smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
ClC1(Cl)C(c2ccccc2)C1(Cl)Cl	1715146	UFJGUULKIZBQRW-UHFFFAOYSA-N	255.959	4.132	0	40	CIAB	
Cc1ccc(SCCC(=O)NC(C(C)C)C(C)C)cc1	2140370	BBPMDZNJMKILSG-UHFFFAOYSA-N	293.476	4.274	0	40	CIAB	
O=C(Cc1ccccc1F)Nc1cccc(C(F)(F)F)c1	3549534	PFBDRULYIVKRFT-UHFFFAOYSA-N	297.251	4.026	0	40	CIAB	
Cc1cccc(NC(=O)CSCc2ccccc2C)c1	3601195	JZEYJWOCZJOBQX-UHFFFAOYSA-N	285.412	4.175	0	40	CIAB	
CC(C)[C@@H]1CC[C@@H](C)[C@@](O)(CCc2ccccc2)C1	3846075	OLFOYXTWBOZBQG-KBAYOESNSA-N	260.421	4.443	0	40	CIAB	biogenic
CSc1sc(Cl)c2c1C(=O)CC(C)(C)C2	4284556	BXLYJKVZYWNDKK-UHFFFAOYSA-N	260.811	4.279	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1ccc(OCC)cc1	4666169	IHVOLJMPSIHOSS-CQSZACIVSA-N	277.408	4.032	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)CCCC2	5403847	SYFJPYMJLYBSHU-UHFFFAOYSA-N	285.774	4.471	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)Cc1ccc(F)cc1	6232129	PCIZKWAGZAWZNO-UHFFFAOYSA-N	285.362	4.439	0	40	CIAB	
Cc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)sc1C	6922311	VMKKRNMGCDIHMS-UHFFFAOYSA-N	289.444	4.064	0	40	CIAB	
O=C(Nc1ccccc1-c1cccs1)c1ccccn1	9690803	GGMNEUSIIWLIIP-UHFFFAOYSA-N	280.352	4.062	0	40	CIAB	
CCC(CC)NC(=O)c1csc(-c2ccc(C)cc2)n1	12773581	SJSUPAMITSMYAQ-UHFFFAOYSA-N	288.416	4.037	0	40	CIAB	
Cc1ccc(NC(=O)c2nc(Cl)ccc2Cl)c(F)c1	14135208	XFLPVIGEHBHSEX-UHFFFAOYSA-N	299.132	4.088	0	40	CIAB	
CC[C@H](C)NC(=O)c1ccc(Oc2ccccc2)cc1	14181985	RRFVVRQTAPXGII-ZDUSSCGKSA-N	269.344	4.007	0	40	CIAB	
Nc1cccc(Cl)c1OCCC1CCCCC1	14629190	PBTYMQHTQUROHK-UHFFFAOYSA-N	253.773	4.271	0	40	CIAB	
COc1ccc(C)cc1NC(=O)Nc1ccc(C)c(C)c1	17009302	LLUAZDGNWNECES-UHFFFAOYSA-N	284.359	4.264	0	40	CIAB	
Nc1ccc(NC(=O)c2cccc3ccccc23)c(Cl)c1	19276985	KUEMUMRDEOYLEM-UHFFFAOYSA-N	296.757	4.328	0	40	CIAB	
C[C@@H](Sc1nncn1C1CC1)c1ccccc1Cl	40038991	WTOJODPAKVBLIS-SECBINFHSA-N	279.796	4.120	0	40	CIAB	
CC(C)c1ccc(OCCC2CCNCC2)c(Cl)c1	42770771	LQCGNQBNAXUDKU-UHFFFAOYSA-N	281.827	4.232	0	40	CIAB	
CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1	81217734	XTBADVAUAMIKPE-HNNXBMFYSA-N	289.762	4.136	0	40	CIAB	
Cc1cc(C)cc(NC(=O)CCc2ccc(C)c(C)c2)c1	96621745	DFCGLMWDSJGEIK-UHFFFAOYSA-N	281.399	4.492	0	40	CIAB	
CC[C@H](C)C(=O)c1cccc(OCc2ccccc2)c1	138448879	FDQPUQGPYCTAJM-AWEZNQCLSA-N	268.356	4.494	0	40	CIAB	
COc1cccc([C@@H](O)c2c(C)ccc3ccccc23)c1	160987030	OUQCGOJDWRPYPE-LJQANCHMSA-N	278.351	4.239	0	40	CIAB	
CC[C@@H](NC(=S)Nc1ncccc1C)c1ccc(C)cc1	225486118	AVPJPMJLFXTSPW-OAHLLOKOSA-N	299.443	4.136	0	40	CIAB	
Cc1cc(C)c(C(=O)N[C@@H]2CCCc3ccccc32)cc1C	225646392	FAUWKVCCTCZBGG-LJQANCHMSA-N	293.410	4.419	0	40	CIAB	
Cc1nc2c(Cl)cc(Cl)cc2c2c1CCS2	383309	GGNQQVDHUAUBCR-UHFFFAOYSA-N	270.184	4.498	0	40	CIAB	
Cc1c(CO)c2ccccc2n1Cc1ccc(Cl)cc1	479396	RYULTYGQGOKUEN-UHFFFAOYSA-N	285.774	4.144	0	40	CIAB	
C[C@H]1C[C@@H](c2nc(-c3ccccc3)cs2)CCO1	495538	BIXHKCSGAFJSKI-AAEUAGOBSA-N	259.374	4.093	0	40	CIAB	
C=C1c2cc(OCC)ccc2NC(=O)N1c1ccccc1	499324	GYXDKFKCSUDTOR-UHFFFAOYSA-N	280.327	4.108	0	40	CIAB	
COc1ccc(CCC(=O)c2ccc(Cl)c(F)c2)cc1	2516568	WRPLHNLQDHTQGO-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
CSc1ccccc1CCC(=O)c1ccccc1	2516592	XQLOGODZILBMFN-UHFFFAOYSA-N	256.370	4.224	0	40	CIAB	
Fc1ccc(-c2nc(Cl)c3ccccc3n2)cc1	2527404	CKOPPMRJZDRZBH-UHFFFAOYSA-N	258.683	4.089	0	40	CIAB	in-vitro
C[P@](=O)(Nc1ccc(F)cc1)Oc1ccc(F)cc1	2809941	WDXRJLYXWVIDAT-LJQANCHMSA-N	283.214	4.279	0	40	CIAB	
O=c1oc(/C=C\c2ccccc2)nc2cc(Cl)ccc12	5022811	MLSCGZMILBZZEH-TWGQIWQCSA-N	283.714	4.012	0	40	CIAB	
COc1ccc(/C=C/[C@H]2Nc3ccccc3S2)cc1	5335281	NDVYCSAMSKZORC-KXKDPZRNSA-N	269.369	4.252	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1	5794477	OUSDFKZLTMJTSU-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
Cc1ccccc1O[P@@]1(=O)OCc2ccccc2O1	6071934	LKQSEFCGKYFESN-LJQANCHMSA-N	276.228	4.091	0	40	CIAB	
S=c1cc(-c2ccccc2)c2cc3c(cc2[nH]1)OCCO3	6604860	MKGMUPKDUUQJPJ-UHFFFAOYSA-N	295.363	4.336	0	40	CIAB	
COc1cccc(Oc2ccc(-n3cccc3C=O)cc2)c1	8701936	SASAGAHIULBSCD-UHFFFAOYSA-N	293.322	4.091	0	40	CIAB	
CCCC(CCC)C(=O)Nc1nc2ccccc2s1	8714263	OYHZTWHXFSGCSX-UHFFFAOYSA-N	276.405	4.451	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1C(=O)c1cc2ccccc2o1	8748669	AWGVQROQMUZEKE-GFCCVEGCSA-N	277.323	4.024	0	40	CIAB	
Fc1ccc(NC(=S)Nc2cccc3cnccc23)cc1	13685222	HDBUBFKXJLAWQX-UHFFFAOYSA-N	297.358	4.183	0	40	CIAB	
CCCCCNC(=S)Nc1ccc(C(C)C)cc1	13818888	VHLRUWFWSPECAJ-UHFFFAOYSA-N	264.438	4.287	0	40	CIAB	
Cc1cc(F)ccc1NC(=S)Nc1ccc(F)cc1	13937294	SCQIWXKNXJMWRQ-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
Cc1cc(C)cc(Oc2ccc(Br)cc2N)c1	14631002	PYGKOLSBAKESAK-UHFFFAOYSA-N	292.176	4.440	0	40	CIAB	
C[C@H](OC(=O)/C=C\c1ccccc1)c1ccccc1	17327612	CVEWELHXJQWZIR-DINCDJDBSA-N	252.313	4.004	0	40	CIAB	
Cc1cccc(O[C@H](C)CNc2cc(C)ccc2C)c1	19737779	YVYXQWLJHLMCKU-MRXNPFEDSA-N	269.388	4.491	0	40	CIAB	
C[C@H](NC(=O)Nc1ccccc1Cl)c1ccc(F)cc1	20538111	HMZJKQNXLGVCTI-JTQLQIEISA-N	292.741	4.362	0	40	CIAB	
O=C(N[C@@H](c1ccccc1)c1cc2ccccc2o1)C1CC1	24876804	SETNZMJLCJQYIT-SFHVURJKSA-N	291.350	4.048	0	40	CIAB	
C=Cc1cc2c(cc1O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	26173988	BFKMKTXWLSOMEF-UHBFJLORSA-N	298.426	4.252	0	40	CIAB	
C1=C(c2ccccc2)S[C@H](N2CCCCC2)S1	31759657	ADBWETCLQOHQHB-CQSZACIVSA-N	263.431	4.235	0	40	CIAB	
C[C@H]1C[C@@H]1c1ccc(CN(C)C(=O)/C=C/c2ccccc2)o1	32970461	ORNBMSGYZXWUMK-RMHUIEEYSA-N	295.382	4.075	0	40	CIAB	
Cc1cccc(NC(=O)NCCC2=CCCCC2)c1C	40095355	SNEBFBDDKZTWBT-UHFFFAOYSA-N	272.392	4.315	0	40	CIAB	
CCC[C@@H](C)C(=O)c1ccc(Br)s1	40235972	AXIRMYYMTYOPKT-SSDOTTSWSA-N	261.184	4.130	0	40	CIAB	
CCOC(Cc1c(C)c(C)c(C)c(C)c1C)OCC	43503269	OAZSPTCHYXRPSW-UHFFFAOYSA-N	264.409	4.170	0	40	CIAB	
Cc1cccc(C=O)c1OCc1c(F)cccc1Cl	95095129	LFFQXLHCWBKGAI-UHFFFAOYSA-N	278.710	4.179	0	40	CIAB	
Cc1cc(F)ccc1C(=O)c1cc(Cl)ccc1F	95917011	DVAJCEUTWLLFHS-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Fc1ccc(SC(F)(F)F)cc1Br	146479940	TVPJKVWLUNDNGO-UHFFFAOYSA-N	275.064	4.200	0	40	CIAB	
COc1ccc(OC)c(-c2nc3cc(Cl)ccc3o2)c1	216869256	YIVFCVGZSBGOGH-UHFFFAOYSA-N	289.718	4.165	0	40	CIAB	
CC(C)(C)c1ccc(-c2nc(-c3cccc(N)c3)no2)cc1	225172918	BOCUFZQJLBOHIK-UHFFFAOYSA-N	293.370	4.283	0	40	CIAB	
CCC(CC)NC(=S)Nc1ccc(C(F)(F)F)cc1	225801034	LBGREHRJOBAHGQ-UHFFFAOYSA-N	290.354	4.180	0	40	CIAB	
CCNc1ccc2nc(-c3ccc(C)cc3)oc2c1	226284135	SESLCNVEBDQSOV-UHFFFAOYSA-N	252.317	4.235	0	40	CIAB	
CC(C)c1c(-c2ccccc2)[nH]c2cc(F)ccc2c1=O	685938379	KPCDMDLIHDCROE-UHFFFAOYSA-N	281.330	4.458	0	40	CIAB	
CCc1c(-c2ccccc2)[nH]c2c(Cl)cccc2c1=O	685938692	RGNOOGCGUQTHBI-UHFFFAOYSA-N	283.758	4.411	0	40	CIAB	
CCSc1nc2ccccc2n1Cc1ccccc1F	28972	JEDLQXCRXOMYNU-UHFFFAOYSA-N	286.375	4.336	0	40	CIAB	
Cc1cccc(-c2nnc(-c3ccccc3C)o2)c1	39017	QYQBIIASNZAYNM-UHFFFAOYSA-N	250.301	4.020	0	40	CIAB	
Cc1cccc(NC(=O)COc2ccc(C(C)C)c(C)c2)c1	142310	GBYAQOYKGTVSQU-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
Cc1ccccc1CSc1nc2ccccc2[nH]1	145816	CBPUCSYOOOKPCR-UHFFFAOYSA-N	254.358	4.164	0	40	CIAB	
C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@]1(C)CCC2=O	3844063	NCFNXKVMYSAZRT-RTBURBONSA-N	280.367	4.119	0	40	CIAB	biogenic
CC(C)CNCc1cccc(OCc2ccc(F)cc2)c1	5817297	UNBMHQIKDFTXLU-UHFFFAOYSA-N	287.378	4.150	0	40	CIAB	
CNCc1cc(Cl)ccc1OCc1ccccc1Cl	5910017	YRHBBGJTDFWHHU-UHFFFAOYSA-N	296.197	4.292	0	40	CIAB	
Cc1ccccc1O[P@]1(=O)OCc2ccccc2O1	6071935	LKQSEFCGKYFESN-IBGZPJMESA-N	276.228	4.091	0	40	CIAB	
CC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1	6262513	RVEWUWWPJWAKNF-UHFFFAOYSA-N	288.734	4.187	0	40	CIAB	
CC(C)C(=O)Nc1nc(-c2cc3ccccc3o2)cs1	7599247	OUSDRXFZRAVNQV-UHFFFAOYSA-N	286.356	4.151	0	40	CIAB	
Cc1cccc(CSc2nnc(-c3cccs3)o2)c1	12248903	COOKUPIQCMKORU-UHFFFAOYSA-N	288.397	4.399	0	40	CIAB	
CC(C)CC(=O)Nc1ccc(C(F)(F)F)cc1Cl	14258366	YPIOWANIXYCMRW-UHFFFAOYSA-N	279.689	4.343	0	40	CIAB	
C[C@@H](NC(=O)c1ccco1)c1ccc(Cl)c(Cl)c1	14424912	DZJYKKZVDAKKIQ-MRVPVSSYSA-N	284.142	4.077	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)N1CC[C@@H]2CCCC[C@@H]2C1	16428321	GSGFRNVOFJHTPD-QWHCGFSZSA-N	292.810	4.384	0	40	CIAB	
Cc1ccccc1NC(=O)c1ccc(Br)s1	16504463	QLMOFPUYDBJIHF-UHFFFAOYSA-N	296.189	4.071	0	40	CIAB	
Cc1cc(-c2csc(NC3CC3)n2)c(C)s1	16940133	HCEYHYANIDWDFW-UHFFFAOYSA-N	250.392	4.063	0	40	CIAB	
Nc1ccc2nc(-c3ccc4ccccc4c3)oc2c1	20423984	RDVVTVLACUCDME-UHFFFAOYSA-N	260.296	4.230	0	40	CIAB	
C[C@@H]1C[C@H]1C(=O)Nc1ccc(SC2CCCC2)cc1	30183683	JINVXKCFHVUJGP-IAQYHMDHSA-N	275.417	4.316	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1ccc(OC)c(OC)c1	37359929	UGKVBDJSUPYUOT-GFCCVEGCSA-N	264.365	4.103	0	40	CIAB	
O=C(Nc1ccc(F)cc1)Nc1cccc(Cl)c1F	44844691	OGKCHPVTNYGIEQ-UHFFFAOYSA-N	282.677	4.262	0	40	CIAB	
Cc1ccc(C)c(CC(=O)Nc2ccc(OC(C)C)cc2)c1	44904298	FTUUEMXADXTIAR-UHFFFAOYSA-N	297.398	4.272	0	40	CIAB	
O=C(COCc1ccccc1)c1ccc(Cl)cc1Cl	50159254	IJDYEGSLZGNBMJ-UHFFFAOYSA-N	295.165	4.393	0	40	CIAB	
COc1ccc(NC(=O)Nc2ccc(C)cc2C)c(C)c1	51355824	PBYYFRWQRHLXNA-UHFFFAOYSA-N	284.359	4.264	0	40	CIAB	
Cc1cc(Cl)nc(COc2ccc(C(C)(C)C)cc2)n1	58043412	XLJCPJZHZXBPEH-UHFFFAOYSA-N	290.794	4.315	0	40	CIAB	
CC[C@H](C)Nc1ncccc1[C@@H]1CCCCN1CC(C)C	72213432	XOAVLONQJKSDTM-RDJZCZTQSA-N	289.467	4.475	0	40	CIAB	
Cc1cc(C)cc(O[C@@H](C)c2nc3ccccc3[nH]2)c1	76555428	IHENCZDGYXLLNV-ZDUSSCGKSA-N	266.344	4.320	0	40	CIAB	
C[C@H]1C[C@@H]1c1nc(-c2cccnc2Oc2ccccc2)no1	89922320	FQKINWYCOVOHJZ-FZMZJTMJSA-N	293.326	4.047	0	40	CIAB	
Cc1nc2c(s1)[C@H](NCc1cc3ccccc3[nH]1)CCC2	95421299	YKGYOBTTXFDPGA-OAHLLOKOSA-N	297.427	4.100	0	40	CIAB	
Brc1cccc(OCCC2CCC2)c1	96511810	JTCSQFJFSHDFOG-UHFFFAOYSA-N	255.155	4.018	0	40	CIAB	
COc1cccc(-c2nc3ccc(-n4cccc4)cc3o2)c1	216743757	UYRFECBMKRZBMQ-UHFFFAOYSA-N	290.322	4.294	0	40	CIAB	
CC1=CC(C)(C)N(C(C)(C)C(=O)O)c2cc(C)c(C)cc21	223204262	LAFDUWCFEJLWQP-UHFFFAOYSA-N	287.403	4.169	0	40	CIAB	
CCCC[C@@H](C)OC(=O)c1snnc1-c1cccs1	223845658	RTLVKTPASUXGJY-SECBINFHSA-N	296.417	4.002	0	40	CIAB	
C[C@]12CC[C@@H]3[C@H](C(=O)C[C@H]4CCCC[C@]43C)[C@H]1CCC2=O	257345791	JBPKEBAGOTVAFP-NIIBMJJBSA-N	288.431	4.167	0	40	CIAB	
Cc1ccc(CSCC(=O)N[C@H](C)c2ccccc2)cc1	565614	RYRHCYSURKAQNC-OAHLLOKOSA-N	299.439	4.106	0	40	CIAB	
Cc1cc(C)c2nc(NC(=O)c3cccs3)sc2c1	567810	SEKPPPJATWHBAE-UHFFFAOYSA-N	288.397	4.227	0	40	CIAB	
Fc1ccc(CNc2ccc(F)c(Cl)c2)cc1	571388	ITCSNHYWYJYWMJ-UHFFFAOYSA-N	253.679	4.230	0	40	CIAB	
COc1ccccc1CCC(=O)c1ccc(SC)cc1	2516454	MLTZECVLGSGQAG-UHFFFAOYSA-N	286.396	4.233	0	40	CIAB	
O=C(CCc1cc(F)c(F)c(F)c1)C1CCCCC1	2517885	FVPZCJOPMSLDFY-UHFFFAOYSA-N	270.294	4.186	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@H](C)c1ccc(CC(C)C)cc1	4666415	DBSUDMNKEPOQCH-LSDHHAIUSA-N	275.436	4.293	0	40	CIAB	
CCCOc1cc2oc(=O)cc(CCC)c2cc1Cl	4749547	BOHXMKXWDABQKE-UHFFFAOYSA-N	280.751	4.188	0	40	CIAB	
Cc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1	5299929	KSLQRGCOWPEFMZ-UHFFFAOYSA-N	265.316	4.120	0	40	CIAB	
C[C@H](NC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1	5457954	LKEAEGWWWHUSMV-ZDUSSCGKSA-N	293.341	4.470	0	40	CIAB	
O=C(CC1CCCCC1)N1CCC(Cc2ccccc2)CC1	11524140	ZZRFPJBHEVIOJS-UHFFFAOYSA-N	299.458	4.438	0	40	CIAB	
CCCCCn1c(S)nnc1-c1ccccc1Cl	11692598	SHDDZLUDNPTYEI-UHFFFAOYSA-N	281.812	4.077	0	40	CIAB	
Cc1ccc2cc3c(nc2c1C)OC(=O)N(C1CCCC1)C3	12146045	QFDFTJYQOJMCPN-UHFFFAOYSA-N	296.370	4.109	0	40	CIAB	
Cc1c(C(=O)N[C@@H]2CCCC[C@H]2C)oc2ccccc12	12912018	OJJVRDWVTRQDPI-BXUZGUMPSA-N	271.360	4.050	0	40	CIAB	
CCOc1ccc(C(=O)Nc2ccc(CC)cc2)cc1C	13582271	JLEOBPJAOXWYDN-UHFFFAOYSA-N	283.371	4.208	0	40	CIAB	
Cc1cccc(C)c1NC(=O)Cc1ccccc1Cl	15992417	IHJUALXMWRFRBK-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
C[C@]12CC=CC[C@@]1(C)[C@H]1c3[nH]c4ccccc4c3CCN1C2	22114783	IAKRGBANZNSMTD-AQNXPRMDSA-N	292.426	4.443	0	40	CIAB	
O=C(Nc1ccc(F)c(Cl)c1)c1ccc2cc[nH]c2c1	33229995	ODODDXWTKHRQIO-UHFFFAOYSA-N	288.709	4.213	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1cc(F)ccc1OC	37362334	FEKGBBNGFLXCIM-NSHDSACASA-N	252.329	4.233	0	40	CIAB	
CCc1ccccc1NCc1ccc(O)c(Cl)c1	43476918	KBDYVULXJGQVMZ-UHFFFAOYSA-N	261.752	4.220	0	40	CIAB	
O=[S@@](Cc1ccccc1)Cc1ccc(Cl)cc1Cl	58131399	RQSLAJUMHVDIMV-GOSISDBHSA-N	299.222	4.442	0	40	CIAB	
CCCN1CCCC[C@@H]1c1ccc(N2CCCCC2)nc1	72216060	QZBHPMNXAYUCET-QGZVFWFLSA-N	287.451	4.009	0	40	CIAB	
Cc1c(Cl)cccc1C(=O)c1cc(F)c(F)cc1F	95916364	DGDXTHGCPDMPHX-UHFFFAOYSA-N	284.664	4.297	0	40	CIAB	
Cc1cccc(NC(=O)[C@]23CC[C@@](C)(C(=O)C2)C3(C)C)c1C	100932083	SPUVFAOYWLVLTQ-OALUTQOASA-N	299.414	4.027	0	40	CIAB	
Cc1ccc(C(C)C)c(OCC(=O)N(C)c2ccccc2)c1	111892350	VMHRGSHMRDAVGL-UHFFFAOYSA-N	297.398	4.160	0	40	CIAB	
CC[C@H](C)N1c2c(OC)cc(C=O)cc2[C@@H](C)CC1(C)C	223184250	OBSVVJOTFIEWMI-STQMWFEESA-N	289.419	4.398	0	40	CIAB	
Cc1ccc(Cl)c(C(=O)CCc2ccccc2)c1	382644338	SNTZNXGJLJCPBR-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
CC(C)CCNC(=O)c1cc2c(ccc3ccccc32)o1	408616017	FAPDTFXGOXGBDV-UHFFFAOYSA-N	281.355	4.362	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1N	242112	ZBUJDWKMDUJYCW-UHFFFAOYSA-N	282.387	4.127	0	40	CIAB	
O=C(Nc1nc(-c2cccs2)cs1)c1ccccc1	284065	DUBMVVQLGJKDJE-UHFFFAOYSA-N	286.381	4.124	0	40	CIAB	
Cc1ccc2nc(-c3cccnc3)c(NC3CCCC3)n2c1	417921	MALWDZBJDDESJP-UHFFFAOYSA-N	292.386	4.059	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)c1c(F)cccc1Cl	3566328	XLDKOBXKBIGVEL-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
CCC[C@H]1O[C@@H](CCc2ccccc2)OC[C@@H]1CC	4429473	KIOPHPCYCYGKBV-BBWFWOEESA-N	262.393	4.187	0	40	CIAB	
CCCOc1ccccc1NC(=O)c1ccc(F)cc1F	5512566	ZQQIQCPQUHUUTC-UHFFFAOYSA-N	291.297	4.006	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1	6542136	ACNHJLMPMJVICQ-UHFFFAOYSA-N	275.298	4.341	0	40	CIAB	
CCCCc1nn2cc(-c3ccc(CC)cc3)nc2s1	7994995	RJHCGSBUCXMTPL-UHFFFAOYSA-N	285.416	4.363	0	40	CIAB	
CC(C)Nc1nnc(SC/C=C/c2ccccc2)s1	8750162	HGZABLXGUAPOGG-RMKNXTFCSA-N	291.445	4.164	0	40	CIAB	
CC(C)c1ccc(CCNC(=O)Nc2ccccc2)cc1	9513927	XQECSPNUIJTWJD-UHFFFAOYSA-N	282.387	4.174	0	40	CIAB	
O=C(O)c1ccccc1OCc1cccc2ccccc12	11948034	MDMYMMOPBHNQFV-UHFFFAOYSA-N	278.307	4.117	0	40	CIAB	in-vitro
O=Cc1cccc2c1ccn2Cc1ccccc1Cl	15424290	IKECGZAWVFBNCN-UHFFFAOYSA-N	269.731	4.156	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cc(C(C)(C)C)ccc2O)cc1	17361080	ACOXBWXJTANYOD-UHFFFAOYSA-N	297.398	4.179	0	40	CIAB	
Brc1ccc(OC2CCCCC2)cc1	19230942	YFUDIBSZKPCLQH-UHFFFAOYSA-N	255.155	4.161	0	40	CIAB	
O=C(Nc1nc2ccc(Cl)cc2s1)c1ccsc1	22399563	OEDQBYNDANPZDQ-UHFFFAOYSA-N	294.788	4.264	0	40	CIAB	
Cc1cc(C)c([C@H](C)NC(=O)/C=C/c2ccco2)cc1C	22606207	HIEDJMKUSQXNMS-KIUWMYQTSA-N	283.371	4.095	0	40	CIAB	
C[C@H]1C[C@H]1C(=O)Nc1ccccc1-c1cccs1	32857922	HGTJDZYTGMNZDE-CMPLNLGQSA-N	257.358	4.010	0	40	CIAB	
COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1	34466348	QEPGBUJIDJTPFS-UHFFFAOYSA-N	278.307	4.214	0	40	CIAB	in-vitro
CC(C)Nc1nc(-c2ccc(F)cc2)cc(C(F)F)n1	36613582	GLYLPZNCVQKEMB-UHFFFAOYSA-N	281.281	4.041	0	40	CIAB	
CC(C)[C@H](C)NC(=O)/C=C/c1ccc(Cl)cc1Cl	36841210	AELMEYSWKKIFDX-STUBTGCMSA-N	286.202	4.167	0	40	CIAB	
CC(C)=C1OC(=O)C(C)(C)[C@H]2CCc3ccccc3[C@H]12	38337871	BVFXCKPZZJKGKB-GJZGRUSLSA-N	270.372	4.210	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N1CCCC[C@@H]1CC	40095916	BSAKCUNBWSIPOK-HNNXBMFYSA-N	274.408	4.354	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)N1CCC[C@@H]1c1ccc[nH]1	40554363	PSMJMEUCUBVUQV-CQSZACIVSA-N	289.766	4.037	0	40	CIAB	
c1ccc(Cc2ccc(OCC[C@@H]3CCCCN3)cc2)cc1	42773287	YZFJRNKYCWHZOL-IBGZPJMESA-N	295.426	4.188	0	40	CIAB	
c1ccc(C(Sc2nncs2)c2ccccc2)cc1	60385596	YTSQZKNEUMEJBH-UHFFFAOYSA-N	284.409	4.420	0	40	CIAB	
CSCCC(=O)c1ccc(Br)cc1Cl	69984447	UVPXPEXXPMCDJU-UHFFFAOYSA-N	293.613	4.038	0	40	CIAB	
Cc1ccc([C@@H](O)CN[C@H](C)c2ccccc2Cl)cc1	76082223	PSZICKGQVHJBIS-DYVFJYSZSA-N	289.806	4.033	0	40	CIAB	
OC1=NC(=S)S/C1=C\c1csc2ccccc12	84593125	RKHVXLKCPTUUBP-YHYXMXQVSA-N	277.395	4.230	0	40	CIAB	
Fc1cc(F)c(-c2ccccc2)c(Br)c1	90413686	FMCKTWSJPFTHLY-UHFFFAOYSA-N	269.088	4.394	0	40	CIAB	
Brc1ccc2c(c1)Oc1ccccc1N2	90550136	HSXDCQJBXRAVSM-UHFFFAOYSA-N	262.106	4.298	0	40	CIAB	
Fc1cccnc1NCc1ccc(-c2ccccc2)o1	97227486	FCPABBKRIOVLJO-UHFFFAOYSA-N	268.291	4.093	0	40	CIAB	
CCOc1ccc(NC(=O)C2(C)CCCC2)cc1Cl	225598615	KWUXHDAYAJZGNG-UHFFFAOYSA-N	281.783	4.258	0	40	CIAB	
CCC(CC)C(=O)c1cc(C(F)(F)F)ccc1OC	575360395	HCAULNABRWPFHO-UHFFFAOYSA-N	274.282	4.333	0	40	CIAB	
COc1ccc(-c2onc3ccc(Cl)cc23)cc1	286840	NDPZKSDUMMEMSO-UHFFFAOYSA-N	259.692	4.157	0	40	CIAB	
COc1ccc(C(=O)CSc2ccc(Cl)cc2)cc1	1407184	AXCKDBWNBDOEKN-UHFFFAOYSA-N	292.787	4.324	0	40	CIAB	
CCC[C@](CNC(C)=O)(c1ccccc1)C1CCCCC1	1716693	UNVVJSFOEOVIPX-IBGZPJMESA-N	287.447	4.441	0	40	CIAB	
COc1ccc(/C=C/c2onc3ccccc23)cc1	3016287	CLTASHIEZGGJOV-DHZHZOJOSA-N	251.285	4.007	0	40	CIAB	
COc1ccccc1Oc1ncnc2sc(C)c(C)c12	3427714	VRSXCWPYXOQJBS-UHFFFAOYSA-N	286.356	4.109	0	40	CIAB	
O=C1O[C@@H](Nc2ccc3ccccc3c2)c2ccccc21	4536730	AKOGKOKLLIJSRK-QGZVFWFLSA-N	275.307	4.121	0	40	CIAB	
C1=NN(c2ccccc2)[C@@H]2c3[nH]c4ccccc4c3CC[C@H]12	4844317	SYKNYDCIRDOTPO-YJYMSZOUSA-N	287.366	4.277	0	40	CIAB	
Cc1ccccc1Cn1c(C2CC2)nc2ccccc21	4908392	PICMXKGXJOOEKE-UHFFFAOYSA-N	262.356	4.270	0	40	CIAB	
Cc1csc(-c2ccccc2NC(=O)c2ccccc2)n1	6650769	DHLNUULBRQATGD-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
CC(=O)c1ccc(OC(=O)c2cc3ccccc3s2)cc1	7276554	QNWPBTKDXOKFET-UHFFFAOYSA-N	296.347	4.323	0	40	CIAB	
CCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1	7649261	JSESOFJXSGNSMO-UHFFFAOYSA-N	287.403	4.096	0	40	CIAB	
FC(F)(F)[C@H]1CCCN(c2nsc3ccccc23)C1	7985207	OKFHBSMARBUVJC-VIFPVBQESA-N	286.322	4.075	0	40	CIAB	
Oc1ccc([C@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@H]23)cc1	12353764	XIESSJVMWNJCGZ-RVKKMQEKSA-N	282.339	4.115	0	40	CIAB	
C[C@@H](O)c1ccc(Nc2nc3ccccc3s2)cc1	12542767	OSAFSJZMVPIRNK-SNVBAGLBSA-N	270.357	4.093	0	40	CIAB	
Cc1cccc(-n2ncc3c2CCC[C@H]3NC2CCC2)c1C	12590122	HEINPPJOFOWEIT-QGZVFWFLSA-N	295.430	4.009	0	40	CIAB	
CSc1cccc(NC(=O)NC2CCCCCC2)c1	13320122	JXNBEROCEQLIFR-UHFFFAOYSA-N	278.421	4.253	0	40	CIAB	
Nc1ccc(OCC2CCCCC2)c(C(F)(F)F)c1	14630158	NAARRDYZUMTXGC-UHFFFAOYSA-N	273.298	4.247	0	40	CIAB	
O=C(c1ccc(Cl)cc1)N1CCC[C@H]2CCCC[C@H]21	16400813	ZIKQUZDSWWBNQL-IUODEOHRSA-N	277.795	4.135	0	40	CIAB	
C[C@H]1CCCC[C@@H]1NC(=O)c1csc2ccccc12	17007209	SEMBIJZRXOONQW-FZMZJTMJSA-N	273.401	4.210	0	40	CIAB	
Cc1ccccc1C[C@@H]1c2[nH]c3ccccc3c2CCN1C	31946947	YGZCOQDFPLGMBF-LJQANCHMSA-N	290.410	4.248	0	40	CIAB	
CCSc1nc(-c2ccccc2)c2nc(C)sc2n1	35682641	LVKDDRCPXHJSCD-UHFFFAOYSA-N	287.413	4.174	0	40	CIAB	
COc1ccc(C2=C/C(=C\c3ccccc3)CO2)cc1OC	35973555	AHQUFXOUKKABGF-XNTDXEJSSA-N	294.350	4.159	0	40	CIAB	
Cc1ccc(C(=O)Cc2ccc(Br)cc2)cc1	36942774	SFAFJUWUWHVTQS-UHFFFAOYSA-N	289.172	4.183	0	40	CIAB	
OCc1cc(Cl)c(OCc2ccccc2)c(Cl)c1	44198764	ZOFBAUYIPFGTPD-UHFFFAOYSA-N	283.154	4.065	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2cc(Cl)ccc2F)c(C)n1	58163492	NUDBCPIKWACEHL-UHFFFAOYSA-N	292.741	4.052	0	40	CIAB	
CC(C)c1ccc(-c2cn([C@H](C)c3nccs3)nn2)cc1	67974855	ZJJWUBAMLAXMCI-GFCCVEGCSA-N	298.415	4.134	0	40	CIAB	
CC(C)N(Cc1ccccc1)C(=O)c1c(F)cccc1F	84847314	WMGHZTPHABWXOF-UHFFFAOYSA-N	289.325	4.016	0	40	CIAB	
CC(C)(C)C1=Cc2ccccc2C12CCN(C(=O)O)CC2	95726757	UBYMHQRCVNBYKA-UHFFFAOYSA-N	285.387	4.141	0	40	CIAB	
O=C(Nc1cccc2ccccc12)[C@@H]1C[C@@H]2CC[C@@H]1C2	100672372	OBQADDOTFUGUDI-XNRPHZJLSA-N	265.356	4.215	0	40	CIAB	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccccc1N1CCCC1	107081284	KQYDDUPLBLHMRR-HRCADAONSA-N	298.430	4.052	0	40	CIAB	
Cc1c(N)cccc1[C@H](O)c1ccc(-c2ccccc2)cc1	226293372	YWMVAPZTMTZWFO-HXUWFJFHSA-N	289.378	4.326	0	40	CIAB	
Cc1cc(C(F)(F)F)nc(SCc2ccccc2)n1	301819742	ZZOSHRSWKCBKPZ-UHFFFAOYSA-N	284.306	4.096	0	40	CIAB	
Cc1cc(=S)cc(C)n1CCCc1ccccc1	73568	OTZHCJYMMGVEFU-UHFFFAOYSA-N	257.402	4.467	0	40	CIAB	
COc1ccc(CCCC(=O)Nc2ccccc2C)cc1C	223013	YUJICYMLVIALQV-UHFFFAOYSA-N	297.398	4.273	0	40	CIAB	
CCCOc1cc2c(cc1[C@@H](C)c1ccccc1)OCO2	1581534	NVLSEHCUPQWUEQ-ZDUSSCGKSA-N	284.355	4.356	0	40	CIAB	
O=C(CCCc1ccccn1)c1cccc2ccccc12	1675613	WYGFBUZFNVKCQN-UHFFFAOYSA-N	275.351	4.440	0	40	CIAB	
Cc1ccccc1C(=O)c1ccccc1CN1CCCCC1	2515488	JIIAAIKHGBBOID-UHFFFAOYSA-N	293.410	4.212	0	40	CIAB	
CC[n+]1c(/C=C\c2ccccc2O)ccc2ccccc21	4530386	MMXALWNYGLYUTB-UHFFFAOYSA-O	276.359	4.023	0	40	CIAB	
CC(C)c1ccc(NC(=S)N2CCCC[C@H]2C)cc1	7519008	AFPHSUIRXCDUDS-CYBMUJFWSA-N	276.449	4.381	0	40	CIAB	
CC(C)CNC(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1	9517076	XSMOBVDTXISRAI-HNNXBMFYSA-N	296.414	4.370	0	40	CIAB	
Cc1ccc(-c2nnc([C@@H](C)Nc3ccc(F)cc3)o2)cc1	9613853	YKQJFPMCWBTEHI-GFCCVEGCSA-N	297.333	4.357	0	40	CIAB	
Cc1ccc2cccc(NC(=O)c3ccc(Cl)cc3)c2n1	11917458	YVWPMBCOEOQKOA-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
Cc1ccc(NCc2cc3cc(C)cc(C)c3[nH]c2=O)cc1	12493001	ZAYSFVCUMUWMPA-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
COc1ccc(-c2csc(/C=C/c3cccnc3)n2)cc1	16438349	XNSMXTLYECTZJV-RUDMXATFSA-N	294.379	4.384	0	40	CIAB	
C#[N+]C(=C\c1ccc(O)cc1)/C(=C\c1ccc(O)cc1)[N+]#C	17749189	KULLCBWFMRJJSX-MJZABRMRSA-P	290.322	4.405	0	40	CIAB	
Nc1cc(-c2nc3cc(Cl)ccc3[nH]2)ccc1Cl	20374723	CPLPCRBUMGZHKN-UHFFFAOYSA-N	278.142	4.119	0	40	CIAB	
Cc1nc(-c2cc3cc4c(C)coc4cc3oc2=O)cs1	20762255	AEEXYXHYLSUECA-UHFFFAOYSA-N	297.335	4.280	0	40	CIAB	biogenic
Cc1ccc(N[C@H](C)c2nnc(-c3ccccc3)o2)cc1F	24517567	NFZJWQKTZWSFSA-GFCCVEGCSA-N	297.333	4.357	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)[C@H]1CCCc2ccccc21	24837667	JQPZJJINDSCOOX-INIZCTEOSA-N	285.774	4.399	0	40	CIAB	
CC(=O)Nc1cccc([C@H](C)NCc2ccc(C)c(C)c2)c1	44910802	SDQRZKJRYJRPFK-HNNXBMFYSA-N	296.414	4.113	0	40	CIAB	
CC(=O)c1ccc(Oc2ccc(C(=O)O)cc2Cl)cc1	48803868	JZAMWXNNUVDJNT-UHFFFAOYSA-N	290.702	4.033	0	40	CIAB	
Cc1c(Cl)nnc(-c2ccc(Cl)cc2)c1C	84025109	SAXRONBXXUIZBQ-UHFFFAOYSA-N	253.132	4.067	0	40	CIAB	
FC(F)(F)C1CCN(c2nc3ccccc3s2)CC1	172785636	SOKSLKMPVNNCKR-UHFFFAOYSA-N	286.322	4.075	0	40	CIAB	
CC[C@H](C(=O)OC)N1c2cc(C)ccc2[C@@H](C)CC1(C)C	223200100	VMJJWXDTFAWNQG-DZGCQCFKSA-N	289.419	4.039	0	40	CIAB	
Cc1cccc(NC(=O)N2[C@H]3CC[C@H]2CC(=CC2CC2)C3)c1	1776008577	HOZSZHXAFYWSIL-ROUUACIJSA-N	296.414	4.490	0	40	CIAB	
Cc1cc(Cl)cc2c1OCN(c1ccccc1)C2	1681079	PDTDCHCFRCUZSV-UHFFFAOYSA-N	259.736	4.005	0	40	CIAB	
COc1cccc(CCC(=O)c2ccc(F)c(Cl)c2)c1	2516519	OKTZJVRHYPGSGE-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
COc1ccc(CCC(=O)c2cccc(C)c2C)cc1	2516561	LYELCGOIHCYFKH-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
O=C(CCc1cc(F)c(F)c(F)c1)c1cccc(F)c1	2517853	KLBQBXGRTWHYOW-UHFFFAOYSA-N	282.236	4.059	0	40	CIAB	
CCCCC(=O)Nc1cccc(Cl)c1N1CCCC1	6349666	GHSAHRCIELMYES-UHFFFAOYSA-N	280.799	4.069	0	40	CIAB	
C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]34C)[C@H]1CCCO2	6823886	ZOIFNRFEMHTFOL-HFIIQJISSA-N	290.447	4.367	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1	7583988	NYVUOSYQOQVDOW-LBPRGKRZSA-N	288.391	4.182	0	40	CIAB	
Clc1ccc(CNc2ccccn2)c(Cl)c1	8699345	KVBBCXMVCGEOCN-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
COc1cccc(NC(=O)N2CCC[C@H]2c2ccccc2)c1	11562636	AHWZNDJDUUNDKJ-KRWDZBQOSA-N	296.370	4.064	0	40	CIAB	
CCC[C@@H](C)NC(=O)c1ccccc1OCc1ccccc1	13687265	JJEFMJGDSLADRR-OAHLLOKOSA-N	297.398	4.184	0	40	CIAB	
COC(=O)CCCCCCCCCCCCCCO	14502382	WQCYAHKAJFZVCO-UHFFFAOYSA-N	272.429	4.223	0	40	CIAB	
Cc1cc(C)cc(NCc2ccc3[nH]ccc3c2)c1	15424243	CAALWTAUVFORBN-UHFFFAOYSA-N	250.345	4.397	0	40	CIAB	
S=C(Nc1ccccc1)Nc1ncc(Cl)cc1Cl	16489987	GRMUEZZJCAAVPG-UHFFFAOYSA-N	298.198	4.197	0	40	CIAB	
CCCNC(=O)CCc1ccc(-c2ccc(C)c(C)c2)o1	33027724	LBMXVMSTNHOCMT-UHFFFAOYSA-N	285.387	4.022	0	40	CIAB	
Cc1ccc2nc(Cc3ccc(Cl)cc3)oc2c1	34436634	ZNUADLONQWPWLT-UHFFFAOYSA-N	257.720	4.380	0	40	CIAB	
Clc1cccc(CNc2cccnc2Cl)c1	36982816	APHNMSBCCKKJQK-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
Cc1cc(Nc2ccccc2C)ncc1Br	42784015	YZBJLBNXACENLP-UHFFFAOYSA-N	277.165	4.205	0	40	CIAB	
CCOC(=O)Nc1cccc(Oc2nc3ccccc3o2)c1	51184862	VWDUQBAYLNSXAV-UHFFFAOYSA-N	298.298	4.189	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1cccnc1SC	72216965	RUEFCLJHZNJBLG-CQSZACIVSA-N	264.438	4.131	0	40	CIAB	
c1ccc(CN2CCCC[C@@H]2c2cccs2)cc1	72221660	QVBMPRVVMIPUNQ-OAHLLOKOSA-N	257.402	4.475	0	40	CIAB	
CC(C)[C@@H](C)NCc1cc(Cl)ccc1Br	85219961	JNVFRSVWQUWRNF-SECBINFHSA-N	290.632	4.237	0	40	CIAB	
CCCOc1c(Cl)cc(C(C)(C)C)cc1C(=O)O	225283430	PFLDHOITOIKEKX-UHFFFAOYSA-N	270.756	4.125	0	40	CIAB	
CCC(CC)NC(=O)CCc1c(Cl)cccc1Cl	225363711	SDBBORAXUJSXBF-UHFFFAOYSA-N	288.218	4.231	0	40	CIAB	
CCCC(CCC)C(=O)c1cc(F)cc(OC)c1	382705589	SKWXJPYNTPPSHW-UHFFFAOYSA-N	252.329	4.233	0	40	CIAB	
CC(C)C[C@@H](N)C1(c2ccccc2Br)CCC1	1772714964	KWQGWLVVDNVZNT-CQSZACIVSA-N	296.252	4.244	0	40	CIAB	
Clc1cnc(NCc2cc(-c3ccco3)cs2)nc1	1775969651	DZHJLLGPCIESCB-UHFFFAOYSA-N	291.763	4.064	0	40	CIAB	
Cc1ccc(C(C)C)c(OCC(=O)Nc2ccccc2)c1	361927	VIPWWDQGMNZRJT-UHFFFAOYSA-N	283.371	4.136	0	40	CIAB	
CC(=O)Oc1ccc(-c2ccccc2)cc1Br	1596304	YSQFVAIHOFDARU-UHFFFAOYSA-N	291.144	4.041	0	40	CIAB	
CCCCCC(=O)O[C@@H](C)COc1ccccc1Cl	2044332	CLFVEEGCJBPWPW-LBPRGKRZSA-N	284.783	4.231	0	40	CIAB	
CNc1nc(-c2cc(C)n(Cc3ccccc3)c2C)cs1	3358212	SRTONFNGPNLQKK-UHFFFAOYSA-N	297.427	4.318	0	40	CIAB	
O=C(Cc1c(Cl)cccc1Cl)Oc1ccccc1	3360959	MXOMFJGBBBNWBK-UHFFFAOYSA-N	281.138	4.142	0	40	CIAB	
C1=C2[C@@H]3CCCC[C@@H]3O[C@H](CN3CCCCC3)[C@@H]2CCC1	4027241	ZLGSKKXUVINAIN-ZSYWTGECSA-N	289.463	4.156	0	40	CIAB	biogenic
Cc1ccc(Cn2c([C@H]3CCCO3)nc3ccccc32)cc1	4386858	QYAZBWUIZCPLNM-GOSISDBHSA-N	292.382	4.245	0	40	CIAB	
CCc1ccc(/C=C/C(=O)Nc2ccccc2CC)o1	5032669	LEMKGUVQMNWVLR-VAWYXSNFSA-N	269.344	4.056	0	40	CIAB	
CCC[C@@](CNC(C)=O)(c1ccccc1)C1CCCCC1	5560926	UNVVJSFOEOVIPX-LJQANCHMSA-N	287.447	4.441	0	40	CIAB	
FC(F)(F)c1cccc(Nc2nc3cccnc3s2)c1	5589047	UJKSNIGBVSMHSB-UHFFFAOYSA-N	295.289	4.454	0	40	CIAB	
Cc1cc(C)cc(Oc2ncnc3ccccc23)c1	5697725	MFIXHZKIRMVKRI-UHFFFAOYSA-N	250.301	4.039	0	40	CIAB	
CC(=O)c1sc(Nc2cc(C)ccc2C)nc1C	6367301	WDMYMUMOUKVZIJ-UHFFFAOYSA-N	260.362	4.015	0	40	CIAB	
Cc1ccc(NC(=S)N2c3ccccc3C[C@H]2C)cc1	6966177	CQMQBFIBVKIIDV-CYBMUJFWSA-N	282.412	4.143	0	40	CIAB	
CCc1ccccc1NC(=O)CCc1ccc(Cl)cc1	10444337	YFVMOVKKFICIJB-UHFFFAOYSA-N	287.790	4.474	0	40	CIAB	
CCCNC(=O)c1ccc(-c2ccc(Cl)cc2)s1	12805672	GDDVPPKREWNCGQ-UHFFFAOYSA-N	279.792	4.208	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1ccc(Cl)o1	12929486	WIJYLBPRSSGMGY-UHFFFAOYSA-N	263.724	4.056	0	40	CIAB	
CC(C)(C(=O)Nc1cccc(Cl)c1)c1ccccc1	14427527	QCVPSPHATNLOIP-UHFFFAOYSA-N	273.763	4.256	0	40	CIAB	
Cc1ccc2cccc(NC(=O)/C=C/c3ccccc3)c2n1	16348856	SGYKDQQQXZKXDW-ACCUITESSA-N	288.350	4.195	0	40	CIAB	
S=C(Nc1ccccc1)SC1CCCCC1	16490103	XLSCNXLOJDSQNT-UHFFFAOYSA-N	251.420	4.449	0	40	CIAB	
CCc1cccc(NC(=O)Nc2cc(C)ccc2OC)c1	17009314	TYWJRDUXBFBSHN-UHFFFAOYSA-N	284.359	4.210	0	40	CIAB	
O=C(c1ccc(-c2ccc(Cl)cc2)s1)N1CCCC1	17356280	JDXVMBWTPLZLHY-UHFFFAOYSA-N	291.803	4.305	0	40	CIAB	
C[C@@H](Sc1ccc(Cl)cc1)C(=O)N(C)C1CCCC1	20104323	LTQOQOTWOWYQAF-LLVKDONJSA-N	297.851	4.222	0	40	CIAB	
CCCOc1cccc(CNc2ccccc2C)c1	32108815	XAFOTXYGGWYGFC-UHFFFAOYSA-N	255.361	4.396	0	40	CIAB	
Cc1ccc2cc(CN3CCCCC3)c(Cl)nc2c1	32739706	UKPDOYPCISVORS-UHFFFAOYSA-N	274.795	4.183	0	40	CIAB	
Cc1ccc(SCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1	35434517	SIZNLOLWEBVDBR-OFQRWUPVSA-N	291.460	4.028	0	40	CIAB	
FC(F)(F)c1cnc(S)c(-c2ccccc2)c1	47211914	YEXCJFSCTXCESB-UHFFFAOYSA-N	255.264	4.056	0	40	CIAB	
CCCC(=O)Nc1cc(Cl)ccc1N1CCCCC1	48441464	URZHRZIFZKDWSM-UHFFFAOYSA-N	280.799	4.069	0	40	CIAB	
COc1ccc2cc(C(=O)C3CCCC3)ccc2c1	49955622	YQBXMGHHGGZXHX-UHFFFAOYSA-N	254.329	4.221	0	40	CIAB	
CCn1c(SC2CCCC2)nnc1-c1cccs1	60346693	KHYWDDJUJPGPRS-UHFFFAOYSA-N	279.434	4.061	0	40	CIAB	
COC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1	72193626	MTPUWIAAKQSSJQ-HWKANZROSA-N	297.137	4.440	0	40	CIAB	
CCCCNc1ccc([C@H]2CCCN2CCCC)cn1	72213664	CLAHZYFBEFSTIP-MRXNPFEDSA-N	275.440	4.231	0	40	CIAB	
CN1CCCC[C@H]1c1ccc(SC(C)(C)C)nc1	72217375	FYGJSTSEMXYKTO-ZDUSSCGKSA-N	264.438	4.129	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)c1c(F)cccc1F	95916431	CUNKYTYSHNYGCM-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CC[C@H](CSC(F)(F)F)NCc1ccc(Cl)cc1	95918361	JIXXYYXVPOPHSE-LLVKDONJSA-N	297.773	4.461	0	40	CIAB	
Fc1cccc(-c2cnc(CSc3ccncc3)o2)c1	96483164	ZKDCYMNHEXFRHR-UHFFFAOYSA-N	286.331	4.168	0	40	CIAB	
CCN1c2cc(Cl)c(C=O)cc2C(C)=CC1(C)C	113822134	PGNMZHIQWQTAPY-UHFFFAOYSA-N	263.768	4.174	0	40	CIAB	
CCCCN1CC=C(c2nc3ccccc3s2)CC1	226250841	ZJAZBNHZUFOKPQ-UHFFFAOYSA-N	272.417	4.186	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)C(Cl)(Cl)Cl	306743349	HBHZWATYWAVVHJ-UHFFFAOYSA-N	271.958	4.201	0	40	CIAB	
CC[C@H](Cl)C(=O)c1cccc(OCc2ccccc2)c1	382710555	YAUCVTJKLMLIBP-INIZCTEOSA-N	288.774	4.466	0	40	CIAB	
c1ccc(CN(CCCOc2ccccc2)C2CC2)cc1	514526687	IRWXYPVPFFHHPO-UHFFFAOYSA-N	281.399	4.120	0	40	CIAB	
Cc1ccc(N)cc1NC(=O)c1ccc(Cl)cc1Cl	41258	DZOPJSXNIISWNQ-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Cc1c(-c2ccccc2)c(=O)oc2cc(O)c(Cl)cc12	57898	AYNXVMANYLOEFO-UHFFFAOYSA-N	286.714	4.127	0	40	CIAB	biogenic
CC(C)CCNc1c(-c2ccccc2)nc2ccccn12	417097	WIZKJXMUGRMWJM-UHFFFAOYSA-N	279.387	4.459	0	40	CIAB	
Cc1ccc(C)c(NC(=O)COc2ccccc2C(C)C)c1	516679	WNAVFKOTPZZVNY-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
Cc1ccc2oc(-c3ccco3)c(OC(C)C)c(=O)c2c1	1951904	MRWSBESIEKZEPG-UHFFFAOYSA-N	284.311	4.149	0	40	CIAB	
CSc1ccc(CCC(=O)c2ccccc2)cc1	2516644	HKCJMVGYWDTQHC-UHFFFAOYSA-N	256.370	4.224	0	40	CIAB	
Nc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1	3141406	CJLWWRZOLNNBLQ-UHFFFAOYSA-N	260.296	4.230	0	40	CIAB	
CC(C)Cn1c(/C=C/c2ccco2)nc2ccccc21	5460086	MEAAKLYNVHSFEM-MDZDMXLPSA-N	266.344	4.456	0	40	CIAB	
CCNCc1ccccc1OCc1ccccc1Cl	6497345	JLTHBGJRSVNTSA-UHFFFAOYSA-N	275.779	4.029	0	40	CIAB	
C[C@H](NC(=O)c1ccccc1F)c1ccc2c(c1)CCCC2	8268168	QQTWIPNGSIKOEY-ZDUSSCGKSA-N	297.373	4.196	0	40	CIAB	
CSc1ccc(NC(=O)CCc2ccsc2)cc1	8936899	OXKFNHMFQMAUCR-UHFFFAOYSA-N	277.414	4.041	0	40	CIAB	
C[C@@H](Oc1ncnc2ccccc12)c1ccccc1Cl	9448639	DSTWXKZUVJHKSU-LLVKDONJSA-N	284.746	4.423	0	40	CIAB	
C[C@@H](NC(=S)Nc1ccc(F)c(F)c1)c1ccccc1	13787591	BZWSDWTXPPIJNQ-SNVBAGLBSA-N	292.354	4.012	0	40	CIAB	
Cc1cccc(NC(=S)Nc2ccc(F)cc2C)c1	13937289	ZYNVLGCFJSIVOY-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
CC[C@@H](Oc1cc(C)ccc1C)C(=O)N(C)c1ccccc1	19932072	GXHDRMIQNCNLIZ-QGZVFWFLSA-N	297.398	4.124	0	40	CIAB	
CCc1ccccc1NC(=O)N[C@H](C)c1ccccc1	20213681	YTWVLJCQNXAWRM-CYBMUJFWSA-N	268.360	4.132	0	40	CIAB	
CCCCC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1	27756744	VVYAWNZJHPTNPD-UHFFFAOYSA-N	292.379	4.386	0	40	CIAB	
C[C@@H](NC(=O)c1cccs1)c1ccc(-n2cccc2)cc1	28303873	DDNFHLQGNIBZOJ-CYBMUJFWSA-N	296.395	4.030	0	40	CIAB	
CC(C)c1ccc(-c2oc3ccccc3c(=O)c2O)cc1	44602511	BFPGFOODCPGMKI-UHFFFAOYSA-N	280.323	4.289	0	40	CIAB	
Cc1[nH]c2ccc(Cl)c3c2c1-c1ccccc1C3=O	78550155	WDJOGYOLEULWBJ-UHFFFAOYSA-N	267.715	4.341	0	40	CIAB	
C/C(Nc1ccc(Oc2ccccc2)cc1)=C1/CCOC1=O	100095093	GILZEBYYYHZSDA-GHRIWEEISA-N	295.338	4.112	0	40	CIAB	
CCc1cc(C(=O)C(F)(F)Br)ccc1Cl	382717662	LMGOACMLNXLEMX-UHFFFAOYSA-N	297.526	4.073	0	40	CIAB	
CCSc1nc(C)nc2sc3c(c12)CC[C@@H](C)C3	413940	HBVWLWIMBMTAHP-MRVPVSSYSA-N	278.446	4.237	0	40	CIAB	
Brc1cccc(-c2cnc3n2CCCCC3)c1	494832	DWSFSUMEOQVZMV-UHFFFAOYSA-N	291.192	4.039	0	40	CIAB	
CCc1nc(N[C@H](C)CC)c2oc3ccccc3c2n1	534639	GYIWGAHDUBCIRR-SNVBAGLBSA-N	269.348	4.149	0	40	CIAB	
CCCCc1ccc(N[C@H]2OC(=O)c3ccccc32)cc1	2207136	KMCPIVVTIWYUDL-KRWDZBQOSA-N	281.355	4.310	0	40	CIAB	
CCCCn1c(-c2ccc(C)cc2)nc2ccccc2c1=O	2375132	BKFLKHRXNNJETO-UHFFFAOYSA-N	292.382	4.172	0	40	CIAB	
Cc1ccccc1CCC(=O)c1c(C)cccc1C	2516382	MYVIOXDAYLMPFQ-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
CC(C)(C)c1csc(NC(=O)c2ccc(Cl)cc2)n1	3264649	JDWJPZCIQACPNW-UHFFFAOYSA-N	294.807	4.346	0	40	CIAB	
Fc1ccc(COc2ncnc3sccc23)c(Cl)c1	3405453	XXRQQNLWFDDDFT-UHFFFAOYSA-N	294.738	4.063	0	40	CIAB	
Cc1cccc(Nc2nc(-c3ccc(C)o3)cs2)n1	4709096	IHIBTTCZHVATJN-UHFFFAOYSA-N	271.345	4.159	0	40	CIAB	
c1ccc2c(c1)SCCN2Cc1nc2ccccc2s1	7493357	ZXPUDWZUINNWAF-UHFFFAOYSA-N	298.436	4.409	0	40	CIAB	
CCOc1ccc(Oc2ccc(N)cc2Cl)cc1	8730346	ROBIZIQQNBEKFL-UHFFFAOYSA-N	263.724	4.113	0	40	CIAB	
Oc1ccc(Cl)cc1-c1cc(-c2ccccc2F)[nH]n1	8970854	STPYOHBKUACBHJ-UHFFFAOYSA-N	288.709	4.242	0	40	CIAB	
CCc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1	12607589	QMRVWVSKNFTEPY-UHFFFAOYSA-N	287.790	4.474	0	40	CIAB	
CCc1ccccc1NC(=S)N[C@@H](C)c1ccccc1	13789129	QLKCOYWIQKJYAT-ZDUSSCGKSA-N	284.428	4.297	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=S)Nc2ccccc2)c1	13931178	QGJKOEHRVJJJAG-CQSZACIVSA-N	284.428	4.351	0	40	CIAB	
CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)c1cccs1	15183151	HVYSDGDOFUWSFT-INIZCTEOSA-N	298.411	4.357	0	40	CIAB	
CC[C@@H](C)c1ccccc1OCC[C@@H]1CCCCN1	20593604	OTSZIGMPFSZFLQ-CABCVRRESA-N	261.409	4.111	0	40	CIAB	
Cc1ccccc1COc1ccc(Br)cc1	21518379	TZOCAPLPZVQGQU-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	
Clc1ccc2[nH]c(COc3ccccc3Cl)nc2c1	26440516	HAVQPKRJMCIWTK-UHFFFAOYSA-N	293.153	4.449	0	40	CIAB	
CCc1c(C)sc(N)c1C(=O)c1ccc(Cl)cc1	27185010	XQMLFYDSCNUBHE-UHFFFAOYSA-N	279.792	4.086	0	40	CIAB	
CC(C)C[C@@H](NC(=O)C1CCCCC1)c1ccccc1	30867376	SNZAUFVRKCVHDZ-QGZVFWFLSA-N	273.420	4.470	0	40	CIAB	
CCCOc1ccccc1CNc1ccc(C)cc1	32108809	VOCNWWBAOMWEKN-UHFFFAOYSA-N	255.361	4.396	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1ccc(OC)c(OC)c1	37359932	UGKVBDJSUPYUOT-LBPRGKRZSA-N	264.365	4.103	0	40	CIAB	
CC[C@@H](C)c1cc(Cl)ccc1OCC1CCNCC1	42775425	YUVAMLBTRDVZTO-GFCCVEGCSA-N	281.827	4.232	0	40	CIAB	
COc1ccc(NC(=O)Nc2ccc(C)cc2F)c(C)c1	51355917	DRUCZHWIIRNXLL-UHFFFAOYSA-N	288.322	4.095	0	40	CIAB	
Cc1ccccc1NC(=O)c1cc(-c2ccccc2C)on1	61997269	YFTCBBYNUUWMPQ-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
CNc1ncc([C@H]2CCCCN2Cc2ccccc2)cc1C	72219007	HNOWLWNOSXATHU-GOSISDBHSA-N	295.430	4.159	0	40	CIAB	
CC(C)OC(=O)c1cc(N)ccc1N[C@@H](C)c1ccccc1	225458453	WNOCJOKIJMMYAN-ZDUSSCGKSA-N	298.386	4.007	0	40	CIAB	
CSCCC(=O)c1ccc(Cl)c(C(F)(F)F)c1	575361084	QGGCCLMUBWSNDO-UHFFFAOYSA-N	282.714	4.295	0	40	CIAB	
CCCc1cnc(NC(=O)[C@H]2CCC[C@@H]2CCC)s1	1535221795	FZFLUMSGMVTZKC-AAEUAGOBSA-N	280.437	4.251	0	40	CIAB	
FC(F)(F)c1cccc(-c2nnc3cccc(Cl)n23)c1	92155	BJBNJZASLKFSEU-UHFFFAOYSA-N	297.667	4.069	0	40	CIAB	
c1ccc(N2COc3ccc4ccccc4c3C2)cc1	189044	PDMUYWRZQIJPBH-UHFFFAOYSA-N	261.324	4.196	0	40	CIAB	
Cc1ccc(SCc2cn3c(C)csc3n2)cc1	193628	AXKUQSSQUNVUGK-UHFFFAOYSA-N	274.414	4.305	0	40	CIAB	
CC(C)c1ccc(OCc2nc(-c3ccccc3)no2)cc1	496915	PXZLGCSHXUFXPB-UHFFFAOYSA-N	294.354	4.439	0	40	CIAB	
CCc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1	505926	AXMXTHUEVJACFM-UHFFFAOYSA-N	253.345	4.118	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)c1ccc2c(c1)OCO2	568347	UJAVQDKPSPTXOX-LBPRGKRZSA-N	297.354	4.181	0	40	CIAB	
CCCCCNc1ncnc2c1[nH]c1ccc(Cl)cc12	2421583	LEUBOXSPKQLWFF-UHFFFAOYSA-N	288.782	4.367	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2cccc(F)c2)c(Cl)c1	3556495	XUILKHQWRXTERO-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
S=C(NCc1ccccc1)C12CC3CC(CC(C3)C1)C2	3898732	WSCOTVLTNAFRKN-UHFFFAOYSA-N	285.456	4.320	0	40	CIAB	
CC(C)(Oc1cccc2c1sc1ccccc12)C(=O)O	4019231	IBQUMIIXCJVOLA-UHFFFAOYSA-N	286.352	4.297	0	40	CIAB	
C1=NN(c2ccccc2)[C@@H]2c3ccccc3CCC[C@@H]12	4963765	WTWJCXPAYOCYFL-YJBOKZPZSA-N	262.356	4.186	0	40	CIAB	
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)OC(=O)CC[C@H]21	5029080	OXLWUQRYCMJFSG-UTJXIGIESA-N	264.409	4.325	0	40	CIAB	
C/C=C/C(=O)O[C@H]1CCCC[C@@H]1C1CCCCC1	5566316	HHIRENLWAMNJJS-YUYCHHAQSA-N	250.382	4.245	0	40	CIAB	
Cc1ccsc1C(=O)OCc1ncc(-c2ccccc2)o1	5973718	SWLJAMPQXHTXIO-UHFFFAOYSA-N	299.351	4.069	0	40	CIAB	
O=c1c2ccc(Cl)cc2[nH]c(=S)n1C1CCCCC1	6566737	BSBZAVNPYRNCEL-UHFFFAOYSA-N	294.807	4.218	0	40	CIAB	
CCCCC(=O)Nc1ccc(N2CCC(C)CC2)cc1	6594693	ZFTQNODJYRKXKK-UHFFFAOYSA-N	274.408	4.052	0	40	CIAB	
CC(C)CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1	7688734	YDCSHMSTMWWICS-UHFFFAOYSA-N	296.342	4.073	0	40	CIAB	
Cc1ccc(-c2n[nH]cc2CN[C@H](C)c2ccccc2)cc1	8710148	RGJKXICTFNZMFK-OAHLLOKOSA-N	291.398	4.236	0	40	CIAB	
C[C@H]1Cc2cc(CNc3ccc(F)c(Cl)c3)ccc2O1	10299643	KAVKUALQPNJXDF-JTQLQIEISA-N	291.753	4.415	0	40	CIAB	
Cc1cc(C)cc(NC(=O)C[C@H](C)c2ccccc2)c1	12904940	QDHUNIHKQMSVCF-HNNXBMFYSA-N	267.372	4.436	0	40	CIAB	
c1ccc(CC2CCN(Cc3ccccc3)CC2)cc1	13475731	USWWVZJEOYCMQL-UHFFFAOYSA-N	265.400	4.141	0	40	CIAB	
C[C@H]1CC(S)=Nc2ccccc2N1Cc1ccccc1	18128346	BIJCRLFOUUJECO-ZDUSSCGKSA-N	282.412	4.445	0	40	CIAB	
Fc1cccc(CNc2ccccc2Br)c1	19922493	GVCBBUPCTVBFOJ-UHFFFAOYSA-N	280.140	4.200	0	40	CIAB	
CCC[C@H](NC(=O)c1ccc(Cl)nc1)c1ccccc1	22530967	QVYPDTONIXVQTL-AWEZNQCLSA-N	288.778	4.006	0	40	CIAB	
FC(F)Oc1ccc(C(F)(F)F)cc1Br	39325880	HAZRZLQTNWLTNL-UHFFFAOYSA-N	291.013	4.069	0	40	CIAB	
Cc1cc2cc(NC(=O)c3ccc(F)c(F)c3)ccc2[nH]1	40072687	HFIBTZPBICSANH-UHFFFAOYSA-N	286.281	4.007	0	40	CIAB	
Nc1ccc(-c2nc3c(Cl)cccc3s2)cc1	45920770	MFTJXHQJSNXKMP-UHFFFAOYSA-N	260.749	4.199	0	40	CIAB	
FC(F)(F)c1ccc(-c2ccccc2)c(Cl)n1	47207419	FDCHSCNWWJOPEB-UHFFFAOYSA-N	257.642	4.421	0	40	CIAB	
CCCSc1nnc(-c2ccc(Cl)cc2)n1CC	58100224	IUHWJXMIMKWQBH-UHFFFAOYSA-N	281.812	4.121	0	40	CIAB	
Cc1nnc([C@H](C)SCc2cccc(Cl)c2)o1	63128899	WZMVYZMMUKPIFD-QMMMGPOBSA-N	268.769	4.026	0	40	CIAB	
CCc1cccc2c(Nc3cccc(C(=O)O)c3)ccnc12	64874804	YRXAUWUSGZTAHO-UHFFFAOYSA-N	292.338	4.239	0	40	CIAB	
c1ccc(-c2[nH]c3ccccc3c2[C@@H]2CCCN2)cc1	73641568	CMKZJWXXYLZKDV-INIZCTEOSA-N	262.356	4.259	0	40	CIAB	
F[C@H](C(F)(F)F)C(F)(F)CSCc1ccccc1	98210507	WDXYKHYNTRDMSZ-VIFPVBQESA-N	288.256	4.456	0	40	CIAB	
COc1cccc(NC(=O)Nc2ccccc2C(C)C)c1	113522890	TZEYLMYKNDPQOR-UHFFFAOYSA-N	284.359	4.463	0	40	CIAB	
CC(C)c1cc(Br)ccc1-n1cccc1C=O	223734792	SMQWEBYTALGHIW-UHFFFAOYSA-N	292.176	4.176	0	40	CIAB	
O=C(COc1ccccc1)c1ccc(F)c(C(F)(F)F)c1	228417235	QYKXKFTXQNLIET-UHFFFAOYSA-N	298.235	4.106	0	40	CIAB	
CC(C)C[C@@H](N)C1(c2cccc(Br)c2)CCC1	1772714979	MZQSWMXWGDLATP-CQSZACIVSA-N	296.252	4.244	0	40	CIAB	
Cc1cc(Sc2ccccn2)c2ccccc2n1	53781	SEPKAWUWTWGLDT-UHFFFAOYSA-N	252.342	4.089	0	40	CIAB	
Cc1ccc([C@@H]2CC(=O)c3cccc(Cl)c3O2)cc1	57851	WVHGFNNGQXYDIJ-HNNXBMFYSA-N	272.731	4.355	0	40	CIAB	biogenic,in-vitro
Cc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1	411498	RMNVBGFGXGQUMY-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
O=C1N=C(c2cccc3ccccc23)O/C1=C/c1ccccc1	3177683	WVCOZJZIVMJOTH-QGOAFFKASA-N	299.329	4.184	0	40	CIAB	
COc1cc(Cl)c(C)cc1NC(=O)c1cccc(F)c1	3551984	MCVUKORUEYZBBY-UHFFFAOYSA-N	293.725	4.048	0	40	CIAB	
CCCCC[C@H]1C[C@H](C(C)=O)CN1c1ccc(F)cc1	5499188	ZWJWTZRKDXRPPE-YOEHRIQHSA-N	277.383	4.190	0	40	CIAB	
Cc1cccc(NC(=O)CSCc2ccccc2F)c1	5555753	RFVRFTKTDFLMII-UHFFFAOYSA-N	289.375	4.006	0	40	CIAB	
COC(=O)c1ccc(Nc2cc(C)nc3ccccc23)cc1	6043952	FGIVPSPMBRNHEY-UHFFFAOYSA-N	292.338	4.073	0	40	CIAB	
CCOc1cc(CNC(C)(C)CC(C)(C)C)ccc1OC	7521251	GVABMXCHJKPSTR-UHFFFAOYSA-N	293.451	4.398	0	40	CIAB	
Cc1ccc2[nH]c(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)cc2c1	14008849	BIUHSRCIPGVAMP-GZBFAFLISA-N	284.403	4.031	0	40	CIAB	
Cc1cnccc1CN[C@H]1[C@H](c2ccccc2)[C@H]2CCC[C@H]21	19239543	GAOIPVOSZLYRCS-MTQWCTHYSA-N	292.426	4.062	0	40	CIAB	
c1ccc(-c2ccc(OCC[C@H]3CCCCN3)cc2)cc1	20221568	BVRILFVLSXAHRP-GOSISDBHSA-N	281.399	4.265	0	40	CIAB	in-vitro
Fc1cccc(CNc2ccc(F)cc2Cl)c1	20361114	HNVVBQZPANPPRO-UHFFFAOYSA-N	253.679	4.230	0	40	CIAB	
CC(C)c1ccccc1O[C@H](C)C(=O)NC1CCCCC1	20450176	XFRPOOQTGPMKEA-CQSZACIVSA-N	289.419	4.026	0	40	CIAB	
Cc1ccc(-n2nc(-c3ccc(F)cc3)nc2Cl)cc1	22125255	DDZVHBXBZLJRDD-UHFFFAOYSA-N	287.725	4.035	0	40	CIAB	
Cc1cc2cc(NC(=O)c3ccc(C)c(F)c3)ccc2[nH]1	40072682	ZWVCWCDULANGSU-UHFFFAOYSA-N	282.318	4.176	0	40	CIAB	
Cc1cccc(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1C	40095334	HUZFZEJFKBBPAL-HOTGVXAUSA-N	286.419	4.347	0	40	CIAB	
O=C(c1ccc(Cl)s1)N(Cc1ccsc1)C1CC1	49521840	QYUNILNEMAQMJB-UHFFFAOYSA-N	297.832	4.268	0	40	CIAB	
CC(C)CNc1ccc([C@H]2CCCCN2C(C)C)cn1	72213335	QKEIIRWWIOOKPY-MRXNPFEDSA-N	275.440	4.085	0	40	CIAB	
Clc1cc(Cl)c2oc(-c3cccnc3)nc2c1	73638640	XUGVZHXETGUPJA-UHFFFAOYSA-N	265.099	4.197	0	40	CIAB	
Cc1cc(=S)c2cc(Br)cc(C)c2[nH]1	95095269	RTPPRNJDPUFLHX-UHFFFAOYSA-N	268.179	4.277	0	40	CIAB	
Cc1cccc(C(=O)c2cccc(Cl)c2C)c1C	95916349	KNTCCTJBTIZKNK-UHFFFAOYSA-N	258.748	4.496	0	40	CIAB	
c1coc([C@@H]2CCCCCN2c2nc(C3CC3)ns2)c1	97163718	ZYAGFUAWEQJBDI-LBPRGKRZSA-N	289.404	4.130	0	40	CIAB	
Cc1nc(COc2c(C)c(C)nc3ccccc23)oc1C	97377640	BNJKJSMGRDETPD-UHFFFAOYSA-N	282.343	4.035	0	40	CIAB	
Cc1ccc(C(=O)CC(=O)c2ccc(C)cc2C)c(C)c1	100780677	BIVSIKJXTFBCOW-UHFFFAOYSA-N	280.367	4.376	0	40	CIAB	
CC[C@@H](C(=O)O)N1c2cc(C)c(C)cc2[C@@H](C)CC1(C)C	223198357	DJMCBHDNQVGZOV-ZFWWWQNUSA-N	289.419	4.259	0	40	CIAB	
O=C(COCc1ccccc1)c1ccccc1C(F)(F)F	394689589	MCADQQKEBHPWSC-UHFFFAOYSA-N	294.272	4.105	0	40	CIAB	
CC(C)c1ccc(N[C@H]2OC(=O)c3ccccc32)cc1	91711	YFVATWCOENFXNO-INIZCTEOSA-N	267.328	4.091	0	40	CIAB	
CC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(C=O)cc2)n1	165869	JUIVRXPUMCKSDP-UHFFFAOYSA-N	284.403	4.280	0	40	CIAB	
Clc1ccc(Nc2nc3c(s2)CCC3)cc1	340143	JYRHMOXYELCZFX-UHFFFAOYSA-N	250.754	4.029	0	40	CIAB	
Cc1ccc(NCc2nc3ccccc3s2)cc1	576861	DCORFUIDEFHAHM-UHFFFAOYSA-N	254.358	4.217	0	40	CIAB	
Oc1cc(Cl)c(O)c(-c2ccccc2)c1Cl	1579944	NDNIJEKUYWOJMU-UHFFFAOYSA-N	255.100	4.072	0	40	CIAB	
Fc1c(F)c(F)c(-c2nc3ccccc3o2)c(F)c1F	2023696	ALOVPLBYXORNBW-UHFFFAOYSA-N	285.171	4.190	0	40	CIAB	
O=C(Oc1ccc2ccccc2c1)c1cccc(F)c1	2057652	DMZDUEUTNJUCQS-UHFFFAOYSA-N	266.271	4.198	0	40	CIAB	
Cc1ccc(-c2cc(C(F)F)c3c(C)nn(C)c3n2)cc1	2741237	PQDRMNZFAUHJSD-UHFFFAOYSA-N	287.313	4.190	0	40	CIAB	
CC(C)c1ccccc1NC(=S)NCCc1ccccc1	3326584	RUGYJGGMKYYSSP-UHFFFAOYSA-N	298.455	4.339	0	40	CIAB	
Fc1ccccc1CSc1nc2cc(Cl)cnc2[nH]1	5458623	QYPMINNITPATIT-UHFFFAOYSA-N	293.754	4.043	0	40	CIAB	
Cc1cc(C)c(C)c(OCC(=O)Nc2c(C)cccc2C)c1	5474500	YSJDDSPTRSRQGN-UHFFFAOYSA-N	297.398	4.246	0	40	CIAB	
C[C@H](O)/C(=C\c1ccc(Cl)cc1)c1ccccc1	5641066	XAZWJVIHWPRJLS-JASJWYONSA-N	258.748	4.261	0	40	CIAB	
Cc1ccc(OCCCC(=O)Nc2c(C)cccc2C)cc1	5752527	IYTSUPQRBMICSY-UHFFFAOYSA-N	297.398	4.410	0	40	CIAB	
Cc1nc2cc(NC(=O)c3cccc(C)c3C)ccc2o1	15520102	KWRBTDTUOVETJH-UHFFFAOYSA-N	280.327	4.005	0	40	CIAB	
O=C(/C=C\C(Cl)(Cl)Cl)Nc1ccc(Cl)cc1	17174965	HQGDREXJVGMAEY-WAYWQWQTSA-N	298.984	4.205	0	40	CIAB	
c1ccc2sc(NCCc3c[nH]c4ccccc34)nc2c1	25369273	MOVYBPKGOBJXKU-UHFFFAOYSA-N	293.395	4.432	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=O)NCCC1=CCCCC1	32843776	TZNYASYIUNOQBA-OAHLLOKOSA-N	286.419	4.246	0	40	CIAB	
O=C(Sc1nc2ccccc2s1)c1cccs1	33530851	KMPSTSPQOCZKGJ-UHFFFAOYSA-N	277.395	4.290	0	40	CIAB	
Cc1ccc(F)cc1C(=O)c1ccccc1Br	55200082	JTQUZLLECBCRIN-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
CCCCN1CCCC[C@H]1c1ccc(N(CC)CC)nc1	72212861	QNCPJMUCFVCIJB-KRWDZBQOSA-N	289.467	4.255	0	40	CIAB	
C[C@@H](NCCn1cnc2ccccc21)c1ccccc1Cl	72271296	DYLMNIFWLTUOLK-CYBMUJFWSA-N	299.805	4.041	0	40	CIAB	
Cc1cc(NC2CCCCCCC2)nc(-c2ccncc2)n1	84114721	HWJJDQDEQAPMML-UHFFFAOYSA-N	296.418	4.372	0	40	CIAB	
Cc1ccccc1NC(=O)c1cccc2c1CCCC2	96171221	WJMSSYHYUYTZJL-UHFFFAOYSA-N	265.356	4.126	0	40	CIAB	
CC(C)COc1ccc(Cl)cc1C(=O)C(F)(F)F	100787046	BBKZVJUYPFOHMM-UHFFFAOYSA-N	280.673	4.120	0	40	CIAB	
Cc1cc(Br)c2nc(Cl)sc2c1	215464130	WDMQWRBBUROFTR-UHFFFAOYSA-N	262.559	4.021	0	40	CIAB	
Cc1ccc(C(=O)NCCC2CCCCCC2)c(C)c1	225056973	ZXHGZLKGZZYOTG-UHFFFAOYSA-N	273.420	4.394	0	40	CIAB	
Cc1cc(C(=O)NCc2ccc(-c3ccoc3)cc2)c(C)o1	575414173	HDGPYBMKIGNQFI-UHFFFAOYSA-N	295.338	4.086	0	40	CIAB	
C[C@H]1Cc2cc3c(c(OCc4ccccc4)c21)CCC3	2113474315	XVOKBXUOZDNQTQ-ZDUSSCGKSA-N	264.368	4.414	0	40	CIAB	
Fc1cccc(Nc2ncnc3cc(Cl)ccc23)c1	1387067	PNNNCIQDDNNXGE-UHFFFAOYSA-N	273.698	4.166	0	40	CIAB	
CC1=C(C)CC2(CC1)C(=O)C1(CCC(C)=C(C)C1)C2=O	1573683	QRRUKDCEALBGES-UHFFFAOYSA-N	272.388	4.152	0	40	CIAB	
CCN(CC)CCSc1ccnc2cc(Cl)ccc12	1592004	CKKMSPRSSCZILT-UHFFFAOYSA-N	294.851	4.322	0	40	CIAB	
Cc1cccc(C(=O)CCc2ccc(F)cc2)c1C	2517388	CCZRCVAGRIYHPT-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
CCc1ccccc1NC(=O)COc1ccccc1C(C)C	5471807	RBDREICSHAMBQE-UHFFFAOYSA-N	297.398	4.390	0	40	CIAB	
COC(=O)c1ccc(/C=C/c2ccc3ccccc3n2)cc1	6320017	POXFBFWQDFUUHC-XYOKQWHBSA-N	289.334	4.192	0	40	CIAB	
CCc1cccc(NC(=O)Nc2ccccc2F)c1	10223304	JFKGOMZVPQGFML-UHFFFAOYSA-N	258.296	4.032	0	40	CIAB	
CCc1ccc(CCC(=O)NC2CCCCCC2)cc1	10370442	YNABDIOTUJVIQD-UHFFFAOYSA-N	273.420	4.021	0	40	CIAB	
Cc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1Cl	10670614	UHGLPGWUVDCFHA-GFCCVEGCSA-N	289.762	4.054	0	40	CIAB	
CC(C)COc1ccccc1NC(=O)Nc1ccccc1	14771155	RLEHCTUAYPMCSI-UHFFFAOYSA-N	284.359	4.365	0	40	CIAB	
COc1ccc(COc2ccc(Br)cc2)cc1	19806495	VPGUTAYMMOCNID-UHFFFAOYSA-N	293.160	4.037	0	40	CIAB	
Clc1nc(-c2ccccc2Cl)n(-c2ccccc2)n1	22125660	MQKRVDAACSJNEY-UHFFFAOYSA-N	290.153	4.241	0	40	CIAB	
Cc1ccc([C@H]2CCCN2C(=O)NCc2ccccc2)cc1	36620830	FYRFOCHZLTZGAY-GOSISDBHSA-N	294.398	4.042	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)c2ccc(C)cc2)cc1	36623368	ALNIBEHZLQAMRJ-AWEZNQCLSA-N	267.372	4.048	0	40	CIAB	
CCc1cccc(C)c1NC(=O)CSC1CCCC1	40040852	OKLMXYDZWVCQQE-UHFFFAOYSA-N	277.433	4.172	0	40	CIAB	
O=C(NCc1ccc(-c2ccccc2F)o1)c1ccccc1	46086522	BCLFPBCTTLXKNV-UHFFFAOYSA-N	295.313	4.016	0	40	CIAB	
COCc1ccccc1NCc1ccc(-c2cccnc2)o1	95428680	MDBPOMBFLQEZCQ-UHFFFAOYSA-N	294.354	4.100	0	40	CIAB	
F[C@@H](C(F)(F)F)C(F)(F)CSCc1ccccc1	98210508	WDXYKHYNTRDMSZ-SECBINFHSA-N	288.256	4.456	0	40	CIAB	
CC[C@@H](NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(C)cc1	104660912	GHYQIORFVDNWTG-DZJNRPSUSA-N	285.431	4.389	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(OC(C)C)cc2)c(C)c1	224748138	CEGXSBYWFJMOOJ-UHFFFAOYSA-N	297.398	4.272	0	40	CIAB	
Cc1ccccc1Cc1c(Cl)ncnc1C(F)(F)F	257197869	LTQFHSFNZPWZER-UHFFFAOYSA-N	286.684	4.048	0	40	CIAB	
CCCOc1ccc(C(=S)NCc2ccc(C)cc2)cc1	408578140	VZTRREMSNHFVQI-UHFFFAOYSA-N	299.439	4.249	0	40	CIAB	
CC[C@H](C(=O)c1cc(F)c(OC)cc1F)c1ccccc1	575361897	QTLQAMPMNXQYIW-LBPRGKRZSA-N	290.309	4.350	0	40	CIAB	
Cc1ccc(N2[C@H](C)C(=O)SC23CCCCC3)cc1	284664	BSKJGOWBIFRJRD-CYBMUJFWSA-N	275.417	4.124	0	40	CIAB	
CCOc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1	311385	NCVLTBJUROUIKJ-UHFFFAOYSA-N	289.762	4.299	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1C	364343	IFFHVZLCJXUPLS-GOSISDBHSA-N	279.383	4.111	0	40	CIAB	
Cc1ccc(O[C@H](C)C(=O)Nc2cc(C)ccc2C)cc1	364526	FCWZVTWQIBRTTO-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
O=C1O[C@H](c2ccccc2)c2ccc3ccccc3c21	385841	KTUOEXOTGZPYQC-QGZVFWFLSA-N	260.292	4.100	0	40	CIAB	
O=C1c2ccccc2CN1Cc1ccc(Cl)c(Cl)c1	1571750	RCUHFRGADARJBM-UHFFFAOYSA-N	292.165	4.149	0	40	CIAB	
Fc1cccc(/C=C/c2cnnc3ccc(F)cc23)c1	1602209	QIRNNIFPQBEHIQ-SNAWJCMRSA-N	268.266	4.078	0	40	CIAB	
CCCCOC(Cc1ccccc1)OCCCC	1677820	QWFGDCCPDAYERC-UHFFFAOYSA-N	250.382	4.189	0	40	CIAB	
O=C1[C@H](Cc2ccccc2)CCC[C@H]1Cc1ccccc1	1744699	BCGXZKQRZAYEKC-OALUTQOASA-N	278.395	4.457	0	40	CIAB	
Cc1ccc(C)c(NC(=O)CSc2ccc(F)cc2)c1	3492396	OQLZMXYXZIPHAG-UHFFFAOYSA-N	289.375	4.173	0	40	CIAB	
C[C@H]1CC2=C(C[C@H]1CNCCCN(C)C)C(C)(C)CCC2	3684544	YKGNLEQTTOPKRJ-RDJZCZTQSA-N	292.511	4.081	0	40	CIAB	biogenic
CCCCCC[C@@H](C)NC(=O)Cn1ccc2ccccc21	4608223	RARTUTLKKAKGNE-OAHLLOKOSA-N	286.419	4.116	0	40	CIAB	
Cc1ccc(-c2nnc(S)n2-c2ccc(C)cc2C)cc1	4973849	ULFIXPWSHCFNNH-UHFFFAOYSA-N	295.411	4.148	0	40	CIAB	
Cc1ccc(COc2ccc3ccccc3c2C(=O)O)cc1	7603887	NSNDYDDVALFDID-UHFFFAOYSA-N	292.334	4.425	0	40	CIAB	
CSCc1ccc(C(=O)Nc2cccc(C)c2C)o1	9257050	UMCPBRAJLRGBNB-UHFFFAOYSA-N	275.373	4.012	0	40	CIAB	
O=C(/C=C/c1ccccc1F)Nc1cccc2cccnc12	14095747	FCZJWQDPWSCDCO-ZHACJKMWSA-N	292.313	4.026	0	40	CIAB	
C[C@@H](NC(=O)Nc1ccccc1)c1cc2ccccc2o1	18174116	RPLCUECBXQIXOO-GFCCVEGCSA-N	280.327	4.316	0	40	CIAB	
Cc1ccc2nc(C)cc(Nc3ccccc3C(=O)O)c2c1	20392865	WSFAHIVOYFUKIQ-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
CC[C@H](NC(=O)c1cccc(Cl)c1)c1ccccc1	20458128	ABWHVZKMFCJSLI-HNNXBMFYSA-N	273.763	4.221	0	40	CIAB	
FC(F)(F)c1cccc(CNc2nc3ccccc3o2)c1	25452805	BTOJFMNYSLSQLN-UHFFFAOYSA-N	292.260	4.459	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc(OCC3CC3)cc2)c1	58356556	IHUCLRHMRYTWEC-UHFFFAOYSA-N	281.355	4.036	0	40	CIAB	
CCN(Cc1ccoc1)C(=O)Nc1cccc(C(F)F)c1	71854959	SYWSLYIAVKLUIP-UHFFFAOYSA-N	294.301	4.271	0	40	CIAB	
COc1ccc(-c2nc3cc(Cl)cnc3o2)cc1Cl	78407012	FKOFQWHFOMZGQF-UHFFFAOYSA-N	295.125	4.205	0	40	CIAB	
CCCCn1c(C)c(CNC(C)C)c2cc(OC)ccc21	223768930	BTVOHACUJAZRGY-UHFFFAOYSA-N	288.435	4.256	0	40	CIAB	
CC(C)CN[C@@H](C)c1ccc(OC2CCCC2)cc1	225168694	UTYADQMXGXDKOO-AWEZNQCLSA-N	261.409	4.315	0	40	CIAB	
CCCC(=O)c1cccc(OCc2cccc(F)c2)c1	575242652	BKXDPOZCYKHHMG-UHFFFAOYSA-N	272.319	4.388	0	40	CIAB	
CC[C@@H](C(=O)c1ccc(F)c(OC)c1)c1ccccc1	575357808	ZOYLRXTZKQAGTE-CQSZACIVSA-N	272.319	4.211	0	40	CIAB	
CCOC(=O)c1cc2cc3ccccc3cc2s1	675082874	XQKBZRPDJUDKQQ-UHFFFAOYSA-N	256.326	4.231	0	40	CIAB	
CCOc1ccc2nc(C(F)(F)F)c(C(C)C)c(O)c2c1	685938503	WDLBRZWZYKWINZ-UHFFFAOYSA-N	299.292	4.481	0	40	CIAB	
O=C1C[C@@H](c2ccccc2)Oc2c(Cl)cccc21	57879	XQROCKZRCAVBQI-AWEZNQCLSA-N	258.704	4.047	0	40	CIAB	biogenic
CC(=O)[N+]1=N[C@@H](/C=C/c2ccccc2)C[C@@H]1c1ccccc1	352925	BOEVEZBGYSNUNV-UBJZUDALSA-N	291.374	4.225	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1)c1ccc(F)cc1	2517283	WUDCQPGBHCOFCR-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
CC(=O)c1ccc(NC(=O)[C@H](C)Sc2ccccc2)cc1	3383215	ARZWGCAYBSKQKH-ZDUSSCGKSA-N	299.395	4.009	0	40	CIAB	
C[C@@H](NC(=O)c1ccccc1)c1ccc(Cl)cc1Cl	3552876	UKAWKNQADZSUAU-SNVBAGLBSA-N	294.181	4.484	0	40	CIAB	
CCOc1cc2c(cc1OCC)[C@H](C(CC)CC)NCC2	3619503	KZMXNWOCGHUYSJ-SFHVURJKSA-N	291.435	4.107	0	40	CIAB	
Cc1nc(/C=C/c2ccc(Cl)cc2)n2ccccc12	4136295	FCSYBQBFCYPXIP-JXMROGBWSA-N	268.747	4.467	0	40	CIAB	
O=C(Nc1nc2c(s1)-c1cccc3cccc-2c13)C1CC1	4279312	REHKSLHMQBRSLY-UHFFFAOYSA-N	292.363	4.292	0	40	CIAB	
CC(=O)O[C@H](C)CC[C@@H]1[C@@H](C)CC[C@]1(C)C(C)C	4783317	MJTBKIUXGGLSGY-SJXGUFTOSA-N	254.414	4.427	0	40	CIAB	
CCc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1	5471132	OAOINXDDMWTDGG-UHFFFAOYSA-N	253.345	4.118	0	40	CIAB	
O=C1CC(/C=C/c2ccc(Cl)cc2)=Nc2ccccc2N1	5578074	RLEJJFDCZLNWMA-JXMROGBWSA-N	296.757	4.468	0	40	CIAB	
O=C(Cc1ccsc1)Nc1cc(Cl)ccc1Cl	6152125	DQSYMXMFFLOOAL-UHFFFAOYSA-N	286.183	4.236	0	40	CIAB	
Cc1sc(NCc2ccco2)nc1-c1ccccc1	7777536	BZBWTYGKYDLIOY-UHFFFAOYSA-N	270.357	4.324	0	40	CIAB	
Fc1ccc(-c2c[nH]c(=S)n2Cc2ccccc2)cc1	13133628	ABPABGANBOFUIG-UHFFFAOYSA-N	284.359	4.400	0	40	CIAB	
Cc1nc2ccccc2c2c1c(C)nn2-c1ccccc1	16266529	YSNNZQGIXJUKOV-UHFFFAOYSA-N	273.339	4.191	0	40	CIAB	
COc1ccc2nc(C)c(C(=O)OC3CCCCC3)cc2c1	25765320	YHAQJQUHULGIBF-UHFFFAOYSA-N	299.370	4.041	0	40	CIAB	
C[C@H]1C[C@H]1C(=O)Nc1ccc(SC2CCCC2)cc1	30183686	JINVXKCFHVUJGP-XHDPSFHLSA-N	275.417	4.316	0	40	CIAB	
CC[C@H](C(=O)NC[C@@H](C)c1ccccc1)c1ccccc1	40160127	JFUHSMFCSYLSMD-QAPCUYQASA-N	281.399	4.100	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N[C@@H]1CCC[C@@H](C)C1	43155885	OUGBECSLSFLYIT-IUODEOHRSA-N	274.408	4.258	0	40	CIAB	
c1ccc2c(c1)Sc1ccccc1N2C[C@H]1CCCNC1	43472089	LWYCSDJJCQEQAF-AWEZNQCLSA-N	296.439	4.289	0	40	CIAB	
O=C(c1ccc2c(c1)CCC2)N1CCC[C@@H]1c1ccsc1	48260220	LCOZETJBNGIMHG-QGZVFWFLSA-N	297.423	4.214	0	40	CIAB	
CC(C)Cn1ccc2cc(NC(=O)C3CCC3)ccc21	58424677	PDGCKIIVGKRZAZ-UHFFFAOYSA-N	270.376	4.036	0	40	CIAB	
Fc1ccc(OCc2ccc(Br)cc2)cc1F	70133849	RSAYNNCBXBGWQB-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
Fc1ccccc1-c1nc(CNc2ccccc2)co1	72183778	MXHDGVMXAVLCHK-UHFFFAOYSA-N	268.291	4.093	0	40	CIAB	
COc1cccc(NC(=O)Nc2cccc(Cl)c2C)c1	73396321	MNSSRIOSHRMYKL-UHFFFAOYSA-N	290.750	4.301	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1	95633996	RGZKVJBXOPUNEE-GJZGRUSLSA-N	288.387	4.058	0	40	CIAB	
CC(=O)c1ccc(NC(=O)c2cc(C)oc2C)cc1Cl	96008703	VPCVZDQZWGSAON-UHFFFAOYSA-N	291.734	4.005	0	40	CIAB	
Cc1cc(C)nc(NCc2ccccc2OC2CCCC2)n1	97476872	GGRSDXYSQGXGDK-UHFFFAOYSA-N	297.402	4.027	0	40	CIAB	
CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@H]1C	101420196	DOWXQGRICBAXAG-LLVKDONJSA-N	298.386	4.146	0	40	CIAB	
Cc1cc(NCc2ccc(F)s2)nn1C1CCCC1	256050361	DSZHFLTUNOWHTR-UHFFFAOYSA-N	279.384	4.119	0	40	CIAB	
CC(C)c1ccc(NC(=S)NCCc2ccccc2)cc1	71619	PRSGHWNOOCLZKI-UHFFFAOYSA-N	298.455	4.339	0	40	CIAB	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@]43C)[C@@H]1CCC2=O	901838	RAJWOBJTTGJROA-ZHQIBRBESA-N	288.431	4.167	0	40	CIAB	
CC[C@@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12	1007285	AEXATHOGTQMFED-CJNGLKHVSA-N	284.384	4.028	0	40	CIAB	
C[C@H]1Cc2ccccc2N1C(=O)c1cccc2ccccc12	1030576	YPNBAKMANJDNMS-AWEZNQCLSA-N	287.362	4.431	0	40	CIAB	
Cc1cccc(Cc2ccccc2Br)c1O	1712763	YAAGYCLIOGWWBT-UHFFFAOYSA-N	277.161	4.054	0	40	CIAB	
Cc1ccccc1Nc1[nH]c(=S)nnc1-c1ccccc1	3846920	MKWMUMGIYBYAIN-UHFFFAOYSA-N	294.383	4.253	0	40	CIAB	
CCCCCC[C@@H]1OC[C@]2(CO)[C@H](C)C=C(C)[C@H]1[C@H]2C	4027024	AUOVKGKQXRJJTJ-DFBDCSAJSA-N	280.452	4.183	0	40	CIAB	biogenic
CC(C)(C)c1ccc(C(=O)NCCc2ccc(F)cc2)cc1	4550514	IUYUEXKACMIOAK-UHFFFAOYSA-N	299.389	4.096	0	40	CIAB	biogenic
Cc1ccc(C)c(NC(=S)N2CCc3ccccc3C2)c1	4663462	OMJPQVYYQNEPCB-UHFFFAOYSA-N	296.439	4.059	0	40	CIAB	
C[C@@H]1CC[C@H](c2c[nH]c3ccc(Cl)cc23)C(=O)C1	4776185	AAUCUKYTWAGRNG-MWLCHTKSSA-N	261.752	4.294	0	40	CIAB	
CC(C)CNCc1ccc(-c2cccc(Cl)c2)o1	6883636	NSBDDFWPVYQKDM-UHFFFAOYSA-N	263.768	4.346	0	40	CIAB	
Cc1ccc(NC(=O)c2cc3c(s2)CCC3)c(C)c1	7610072	GQCHQGXTCSFCDE-UHFFFAOYSA-N	271.385	4.106	0	40	CIAB	
C[C@H](Oc1cccc2ccccc12)C(=O)NC1CCCCC1	7892194	HBUVRTAVXDWDKM-AWEZNQCLSA-N	297.398	4.056	0	40	CIAB	
CCOc1ccccc1C(=O)NC(C)(C)CC(C)(C)C	9892549	LYYIVLCTGIRSKV-UHFFFAOYSA-N	277.408	4.030	0	40	CIAB	
O=C(Nc1cccc(OC2CCCC2)c1)[C@H]1CC=CCC1	12933066	LZONLXGXJSYMQI-AWEZNQCLSA-N	285.387	4.303	0	40	CIAB	
CCOc1ccccc1NC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C	16468157	MIDSRWYXLOYKNE-CZUORRHYSA-N	287.403	4.262	0	40	CIAB	
Cc1cc(CO)cc(C)c1OCc1ccccc1Cl	20425036	PJXVZQCQMZUOSK-UHFFFAOYSA-N	276.763	4.028	0	40	CIAB	
CCc1cccc2cc([C@H]3CN(C(C)(C)C)C(=O)O3)oc12	22053738	AOVBZKJVAYVKSL-CQSZACIVSA-N	287.359	4.287	0	40	CIAB	in-vitro
Cc1cc(C(=O)c2cccc(Cl)c2)c(C)s1	36944051	VYNOIHUQUCKGQJ-UHFFFAOYSA-N	250.750	4.249	0	40	CIAB	in-vitro
Cc1ccc([C@H](C)NC(=O)Nc2ccc(C)c(C)c2)o1	40095500	KCTUKRXCGMHVJM-ZDUSSCGKSA-N	272.348	4.088	0	40	CIAB	
CCCCCC(=O)Nc1cccc(-c2nccs2)c1	40150697	GBXDOMVMJRDUDD-UHFFFAOYSA-N	274.389	4.329	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cc(F)ccc2F)cc1F	51354437	RQSHCSNAZYLMFS-UHFFFAOYSA-N	280.249	4.056	0	40	CIAB	
Oc1c(Br)cc(Cl)cc1Cc1ccccc1	57352718	JHBHZWWBSKPQJF-UHFFFAOYSA-N	297.579	4.399	0	40	CIAB	
CC(C)(C)c1ccc(C2=NC3(CCCC3)N=C2S)cc1	67172580	ZRMAYYMKLQVYOW-UHFFFAOYSA-N	286.444	4.385	0	40	CIAB	
COc1cccc([C@H]2SCC(O)=Nc3ccsc32)c1	71282639	BZBDQMXOGKTANB-CYBMUJFWSA-N	291.397	4.181	0	40	CIAB	
CC(C)N1CCCC[C@@H]1c1ccc2ncccc2c1	72221807	UWQMFHCFCQEXEE-QGZVFWFLSA-N	254.377	4.170	0	40	CIAB	
Cc1cc([C@H](N)c2ccccc2)cnc1SC(C)(C)C	72222828	JPGAZOLPMGWKOC-OAHLLOKOSA-N	286.444	4.329	0	40	CIAB	
Cc1c(Cl)cccc1C(=O)c1c(F)cccc1F	95916326	OQCFWQLOEDKTPI-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1O	101034442	BXMPHHKQCSCZMC-UHFFFAOYSA-N	272.687	4.023	0	40	CIAB	
CCOc1ccc(Cl)cc1CNc1ccc(OC)cc1	106956566	UKVCRJGXAPGDRU-UHFFFAOYSA-N	291.778	4.359	0	40	CIAB	
CC[C@H](NC(=S)Nc1cc(C)ccn1)c1ccc(C)cc1	225486392	IGFBESLVKLRNLS-HNNXBMFYSA-N	299.443	4.136	0	40	CIAB	
O=c1oc2ccccc2cc1-c1ccc(-n2cccc2)cc1	226280711	SLAZKYDVEZTUTO-UHFFFAOYSA-N	287.318	4.251	0	40	CIAB	
Cc1cc([C@H](O)c2ccc(-c3ccccc3)cc2)ccc1N	226293572	LPQQASXOFBZBCQ-HXUWFJFHSA-N	289.378	4.326	0	40	CIAB	
CC(C)C[C@H](N)C1(c2ccc(F)c(Cl)c2)CCC1	1772714879	CRNHQONDYATTCM-AWEZNQCLSA-N	269.791	4.274	0	40	CIAB	
FC(F)(F)c1ccc(-c2[nH]ncc2-c2ccncc2)cc1	154288	SHOMSTGDXQQIQN-UHFFFAOYSA-N	289.260	4.158	0	40	CIAB	
O=C1Nc2ccccc2/C1=C/c1ccc(Cl)cc1Cl	224419	IIWJFAYMMUXBFK-GHXNOFRVSA-N	290.149	4.486	0	40	CIAB	
Cc1ccc(/C=C(\F)[S@@](=O)c2ccc(C)cc2)cc1	335228	IHHOTABEQNVNLQ-KZIRBZLESA-N	274.360	4.379	0	40	CIAB	
CC1(C)CCCC(CO)=C1CSc1ccccc1	343240	WGAPZLDOLSHDGJ-UHFFFAOYSA-N	262.418	4.278	0	40	CIAB	
O[C@@H]1Cc2ccccc2Sc2ccc(Cl)cc21	346718	IVZXRVXXJNCDTG-GFCCVEGCSA-N	262.761	4.081	0	40	CIAB	
Cc1nc(N2CCCC[C@@H]2C)c2oc3ccccc3c2n1	544956	ROHRFZISKDWODW-NSHDSACASA-N	281.359	4.063	0	40	CIAB	
Cc1cc(C(F)(F)Cl)n(-c2ccc(Cl)cc2)n1	1383446	QRQWUOXUPWUJJN-UHFFFAOYSA-N	277.101	4.122	0	40	CIAB	
Cc1ccc(C)c(C(=O)c2cccc(CN3CCCC3)c2)c1	2515068	UAMGRWVIOSAPKL-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
Clc1snc(C(Cl)(Cl)Cl)c1Cl	3032957	NVECMKXRDFCQLY-UHFFFAOYSA-N	271.383	4.277	0	40	CIAB	
CCOc1ccc2nc(NCc3ccccc3)sc2c1	3887641	WGWKHFGRLSGXBF-UHFFFAOYSA-N	284.384	4.307	0	40	CIAB	
CCCCCCNC(=S)Nc1cccc(Cl)c1	4550522	SGRKQABIZLVJAI-UHFFFAOYSA-N	270.829	4.207	0	40	CIAB	
Cc1noc(-c2ccccc2)c1C1(O)CCCCCC1	4656172	ZQUQDQWYWFTNCI-UHFFFAOYSA-N	271.360	4.192	0	40	CIAB	
COc1ccc(C)cc1C12CC3CC(CC(C3)C1)C2	4952690	WLOGLCRHRQTHJG-UHFFFAOYSA-N	256.389	4.471	0	40	CIAB	
CCCCCC(=O)Nc1ccc(N(CC)CC)cc1C	6595236	BRPCUVFKLOQDDL-UHFFFAOYSA-N	276.424	4.360	0	40	CIAB	
C[C@@H](NC(=O)c1ccccc1F)c1ccc2c(c1)CCCC2	8268174	QQTWIPNGSIKOEY-CYBMUJFWSA-N	297.373	4.196	0	40	CIAB	
Cc1cccc(NCc2cc3c(C)ccc(C)c3[nH]c2=O)c1	12493055	NQECHDHAAIZMLY-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
CCCCC(=O)Nc1ccc(Cl)c2ncccc12	12917392	CORKZGQIHAKJQG-UHFFFAOYSA-N	262.740	4.017	0	40	CIAB	
O=C1CS[C@H](c2ccccc2Cl)N1C1CCCCC1	19927436	HIQAARZUPBSGQN-OAHLLOKOSA-N	295.835	4.247	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cn1	22412542	SLLCREHHPPYHNW-UHFFFAOYSA-N	288.350	4.309	0	40	CIAB	
O=C(c1cccs1)N(Cc1cccc2[nH]ccc12)C1CC1	32090130	BFOVLSDXQLDHDB-UHFFFAOYSA-N	296.395	4.034	0	40	CIAB	
Fc1ccc(CNc2ccc(Cl)cc2F)cc1	35039853	QTPXSHFQJGZLQC-UHFFFAOYSA-N	253.679	4.230	0	40	CIAB	
O=C(c1ccsc1)c1ccc(Cl)c(Cl)c1	35379345	AWVYKUVOAIBGMC-UHFFFAOYSA-N	257.141	4.286	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1	36674958	MDPHDHOAVRWZEH-KBPBESRZSA-N	299.414	4.257	0	40	CIAB	
COc1ccc(NC(=O)Nc2cc(F)ccc2C)c(C)c1	51355923	HHQWZQIIAGFKPM-UHFFFAOYSA-N	288.322	4.095	0	40	CIAB	
CC(C)N(c1ncccc1[C@H]1CCCN1C(C)C)C(C)C	72213015	OZDUASGTJAHWQZ-QGZVFWFLSA-N	289.467	4.250	0	40	CIAB	
CSc1ccc([C@H]2CCCN2Cc2ccccc2)cn1	72216871	CVYZPFNSFYUIQC-MRXNPFEDSA-N	284.428	4.141	0	40	CIAB	
C[C@H]1CC[C@H](C)N1C(=O)c1ccc(-c2ccccc2)cc1	84689457	MHWAVENMJCXOJJ-GJZGRUSLSA-N	279.383	4.367	0	40	CIAB	
COc1ccc(Nc2nc(-c3ccoc3)cs2)c(F)c1	96124510	MOHBZEQVKWMJSZ-UHFFFAOYSA-N	290.319	4.294	0	40	CIAB	
COc1ccc([C@@H]2C(=O)[C@H](C)SC23CCCCC3)cc1	96191577	LBZHVBMJKXRICI-SWLSCSKDSA-N	290.428	4.186	0	40	CIAB	
C(CCCCCC[C@@H]1CO1)CCCCC[C@@H]1CO1	139952801	KHOGZDMZNQXOFX-HZPDHXFCSA-N	254.414	4.465	0	40	CIAB	
CCN(Cc1ccccc1)[C@H](C)c1ccc(C)c(N)c1	218282849	HDVHWQMBOFNIAB-OAHLLOKOSA-N	268.404	4.160	0	40	CIAB	
Cc1ccc(C)c(C(=O)N(C)Cc2ccc(Cl)cc2)c1	225098621	TVTZJMSLESMOEO-UHFFFAOYSA-N	287.790	4.229	0	40	CIAB	
CCN1CC=C(c2nc3cc(Cl)cc(Cl)c3o2)CC1	226250018	MDQAYINKVVQYLA-UHFFFAOYSA-N	297.185	4.244	0	40	CIAB	
C[C@H](CC(=O)c1cccc(N(C)C)c1)CC(C)(C)C	575358130	DKDYPUMHLOVQDC-CYBMUJFWSA-N	261.409	4.398	0	40	CIAB	
Clc1cccc(Cl)c1C[n+]1ccc2ccccc2c1	92999	HSRPJEVESHUFIW-UHFFFAOYSA-N	289.185	4.482	0	40	CIAB	
C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(C(C)(C)C)cc1	141629	DEGJIXXNVBERER-BBRMVZONSA-N	273.420	4.293	0	40	CIAB	
CCCOc1ccc(-c2nc(OC)c3ccccc3n2)cc1	1837156	YWKHKRITRQRVIW-UHFFFAOYSA-N	294.354	4.094	0	40	CIAB	
C[C@@H](N)[C@H](Cc1ccccc1)c1ccc(Cl)cc1	1848517	BJVISMPDLLIJQS-WBMJQRKESA-N	259.780	4.014	0	40	CIAB	
Cc1cc(-c2cc(C(=O)O)c3cccc(C)c3n2)c(C)o1	2788661	GHVNLJMBNGCVQE-UHFFFAOYSA-N	281.311	4.118	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2C[C@H]2CCC(C)C)cc1C	4358844	DXNAUEXLPBUYIC-ZBFHGGJFSA-N	259.393	4.314	0	40	CIAB	
CCCCCC[C@](C)(O)CCCCO[C@@H](C)OCC	5189882	UYTFNWYXXRLDIV-HOTGVXAUSA-N	274.445	4.277	0	40	CIAB	
CC(=O)[C@@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C	6761585	HREDZMAPXFYEQW-VYJAJWGXSA-N	298.426	4.454	0	40	CIAB	
Cc1ccc(C(=O)OCc2cc(-c3cccs3)on2)cc1	7549622	YYPIPPSHPVDCRV-UHFFFAOYSA-N	299.351	4.069	0	40	CIAB	
Cc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1F	13320205	OTKWGJDJWXTYAC-GFCCVEGCSA-N	272.323	4.017	0	40	CIAB	
COc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1C	14292005	RWGBKHZZQKYOHO-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
CCc1ccccc1NCc1cccc2[nH]ccc12	15423612	BEAZUVGZQIZATI-UHFFFAOYSA-N	250.345	4.342	0	40	CIAB	
Cc1cccc(NC(=O)Nc2ccc(N3CCCC3)cc2)c1	18172501	ZSPCMVQWGUDXEB-UHFFFAOYSA-N	295.386	4.239	0	40	CIAB	
CCc1ccc(O[C@H](C)CNc2ccc(OC)cc2)cc1	19737707	XJZZZGGLIXZYBU-CQSZACIVSA-N	285.387	4.137	0	40	CIAB	
COc1ccc(Cl)cc1NCc1cccs1	19914070	GNUUMTDYZKLBEW-UHFFFAOYSA-N	253.754	4.022	0	40	CIAB	
CC(C)(C)c1ccc(-c2nc3cc(C(=O)O)ccc3o2)cc1	20222866	RIWJFUNGDDNAMB-UHFFFAOYSA-N	295.338	4.491	0	40	CIAB	
O=C(N[C@@H](c1ccccc1)C1CCCCC1)C1CCC1	31799596	HFJDOPBFLVUHKC-KRWDZBQOSA-N	271.404	4.224	0	40	CIAB	
Cc1nc(NC(=O)c2cccc3c(C)c(C)[nH]c23)sc1C	40063394	DTBYEODHORZILW-UHFFFAOYSA-N	299.399	4.110	0	40	CIAB	
CCSc1ccccc1NC(=O)NC1CCCCC1	48512855	BCMYXVIYBODCTF-UHFFFAOYSA-N	278.421	4.253	0	40	CIAB	
COc1cc2ccsc2cc1OCc1ccccc1	62709800	QNRHQWICGBRZSM-UHFFFAOYSA-N	270.353	4.489	0	40	CIAB	
CSc1ncccc1[C@H]1CCCN1Cc1ccccc1	72216931	AECOYDDPEXOEGD-MRXNPFEDSA-N	284.428	4.141	0	40	CIAB	
Cc1cc(C)c2nc(-c3ccc(N)cc3)sc2c1	73635415	NWGXOBJUQWVXAS-UHFFFAOYSA-N	254.358	4.162	0	40	CIAB	
Cc1ccc(F)cc1C(=O)CC1(CC(=O)O)CCCCC1	95634383	MLLWTSJODGWZAG-UHFFFAOYSA-N	292.350	4.132	0	40	CIAB	
CCc1ccccc1C(=O)c1ccc(F)cc1Cl	95916885	DAXAXNAMWCUWDP-UHFFFAOYSA-N	262.711	4.273	0	40	CIAB	
CC1=C/C(=C2/Nc3ccc(F)cc3N2C(C)C)C=CC1=N	103754903	FVMIULYMSBCPPA-OPLLVCEASA-N	283.350	4.213	0	40	CIAB	
C1=C[C@@H]2C(C3=C[C@H]4C=C[C@H]5C=C[C@@H]3[C@H]54)=C[C@@H]3C=C[C@@H]1[C@@H]23	104285760	VWAWVLPZRWQIJZ-VNODRPEHSA-N	258.364	4.075	0	40	CIAB	
O=C(Oc1ccc(-c2nccs2)cc1)[C@H]1C[C@H]2CC[C@H]1C2	106144469	LIXLIDGNOBKXMP-WHOFXGATSA-N	299.395	4.152	0	40	CIAB	
Cc1cccc(C)c1C[C@@H](Sc1ccccc1)C(=O)O	225032075	NEXMOKPXKCGABP-MRXNPFEDSA-N	286.396	4.091	0	40	CIAB	
CCCN1C(=O)/C(=C\c2ccc(C)cc2)c2ccccc21	409122292	XJGWODPOYINTKK-LGMDPLHJSA-N	277.367	4.292	0	40	CIAB	
Cc1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1	268701	ZZOBWZDWULNDRG-CRAIPNDOSA-N	271.404	4.036	0	40	CIAB	
CCC1(O)C[C@@H](c2ccccc2)N(C)[C@H](c2ccccc2)C1	1582015	IQHJPMRZLRSPJV-OALUTQOASA-N	295.426	4.336	0	40	CIAB	
CCc1cccc(NC(=O)c2ccc(C)c(C)c2)c1	2736263	UQYBYTLAWLVOJX-UHFFFAOYSA-N	253.345	4.118	0	40	CIAB	
O=P1(O)C=C(c2ccccc2)OC(c2ccccc2)=C1	3194642	GTQWDLLIYQXLFL-UHFFFAOYSA-N	284.251	4.284	0	40	CIAB	
CCc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1	3549022	PQUIBPHZJODCKO-UHFFFAOYSA-N	273.763	4.463	0	40	CIAB	
O=C(Nc1nc2ccc(Cl)cc2s1)c1cccs1	4031661	YXXOIJNJQUTORM-UHFFFAOYSA-N	294.788	4.264	0	40	CIAB	
COc1cccc(-c2ccc(Br)cc2)c1	4241873	WCGIXEAVNURZGB-UHFFFAOYSA-N	263.134	4.125	0	40	CIAB	
CCSc1ccccc1C(=O)Nc1ccccc1F	4725027	TTZJCPPYFWREQK-UHFFFAOYSA-N	275.348	4.190	0	40	CIAB	
CCC[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccco1	4794943	NKBPMCHAIQQHOW-SCRDCRAPSA-N	250.338	4.041	0	40	CIAB	
CC(C)c1ccc(NC(=O)N[C@@H](C)c2ccncc2)cc1	6346857	GVXAYJWZJNGTHE-ZDUSSCGKSA-N	283.375	4.088	0	40	CIAB	
Cc1cccc(NC(=O)CCSc2ccccc2)c1	6402751	HDQXKZVDRRDOFD-UHFFFAOYSA-N	271.385	4.116	0	40	CIAB	
O=C(Nc1cc(F)ccc1F)c1ccc2ccccc2c1	6496706	HEQYIMUGHHJBHV-UHFFFAOYSA-N	283.277	4.370	0	40	CIAB	
O=C(Nc1cccc2ccccc12)c1cc(F)cc(F)c1	6849567	WOCCXJIIFMSPCQ-UHFFFAOYSA-N	283.277	4.370	0	40	CIAB	
C[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCC[C@@H](C)C1	13672752	WQLFAMNGQTYKDZ-NEPJUHHUSA-N	297.851	4.079	0	40	CIAB	
CCc1ccc(NC(=O)[C@H](C)Oc2cc(C)ccc2C)cc1	13710306	SKPRKYPONXGPGR-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
COc1ccc2oc(-c3ccc(Cl)cc3)nc2c1	16227808	PIQGBCBXALHQLK-UHFFFAOYSA-N	259.692	4.157	0	40	CIAB	
CC(C)Sc1ccccc1C(=O)N1CCc2ccccc21	20612834	OAGAWFLIHZRNMI-UHFFFAOYSA-N	297.423	4.390	0	40	CIAB	
CCCCCC(=O)Nc1ccc(N2CCCCC2)c(F)c1	21577078	NWQDYANURUVSIH-UHFFFAOYSA-N	292.398	4.335	0	40	CIAB	
CCCCCC(=O)Nc1cccc2nc(C)ccc12	21595408	ZUQWJXCQDSVCNN-UHFFFAOYSA-N	256.349	4.062	0	40	CIAB	
CCc1cccc(Oc2ccc(F)cc2/C=C/C(=O)O)c1	37234586	FQAVQTSHGYTFEQ-RMKNXTFCSA-N	286.302	4.278	0	40	CIAB	
Clc1ccc(O[C@@H]2CCCNC2)c(-c2ccccc2)c1	42775482	OKHLNKDFRSVUBN-OAHLLOKOSA-N	287.790	4.138	0	40	CIAB	
CCc1ccccc1NC(=O)[C@H](CC)Oc1ccccc1C	44950146	RGQRYLKGVVYKHU-KRWDZBQOSA-N	297.398	4.354	0	40	CIAB	
CCCCN1CCC[C@@H]1c1ccc(NCC(C)C)nc1	72213319	YBBQYOFJTIWQIR-MRXNPFEDSA-N	275.440	4.087	0	40	CIAB	
CC(C)(C)CNC(=O)c1ccc(-c2ccccc2)cc1	82289096	KTUBWKSPURLMPG-UHFFFAOYSA-N	267.372	4.130	0	40	CIAB	
Clc1ccc(CNc2nnc(-c3cccs3)o2)cc1	97114553	ASOOJSMDDTXFEL-UHFFFAOYSA-N	291.763	4.064	0	40	CIAB	
CCC[C@@H](C)C(=O)c1cc(C(F)(F)F)ccc1OC	575360602	JMTZIBKDZFLMAW-SECBINFHSA-N	274.282	4.333	0	40	CIAB	
CC(C)(c1ccc(N)c(Cl)c1)c1ccc(N)c(Cl)c1	37283	GGMWECHOWWCLRU-UHFFFAOYSA-N	295.213	4.484	0	40	CIAB	
CC[C@@]1(COCc2ccccc2F)CCC(C)(C)O1	4104965	WUHXBAXZWLXJPI-INIZCTEOSA-N	266.356	4.080	0	40	CIAB	
COc1ccccc1NC(=O)c1ccc2[nH]c(C)c(C)c2c1	6758948	PYXTVHQLPOUXEQ-UHFFFAOYSA-N	294.354	4.046	0	40	CIAB	
O=C(O)c1ccccc1SCc1ccc(F)cc1Cl	6926870	IVGFEQDNZDODCN-UHFFFAOYSA-N	296.750	4.470	0	40	CIAB	
Cc1ccc2c(CC(=O)N[C@@H](C)c3ccco3)coc2c1C	8360190	LBQOVBSEUGEJHP-ZDUSSCGKSA-N	297.354	4.063	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H]2CCCc3ccccc32)cc1	12892504	MYXSHXYTTPQVRE-QGZVFWFLSA-N	265.356	4.054	0	40	CIAB	
CCOc1ccc(-c2n[nH]c3c2cnc2ccccc23)cc1	21365474	UTSLXLVRNCAXKN-UHFFFAOYSA-N	289.338	4.177	0	40	CIAB	
Cn1c2ccccc2n2cc(-c3ccc(Cl)cc3)nc12	32270999	CAXQRAFBNAGNGZ-UHFFFAOYSA-N	281.746	4.146	0	40	CIAB	
Cc1nc(NC(=O)C2CCCC2)sc1-c1ccccc1	32817255	AYEXMYRYYGRKHZ-UHFFFAOYSA-N	286.400	4.247	0	40	CIAB	
CS[C@H](C)C(=O)Nc1c(Cl)cc(Cl)cc1Cl	47895597	SQHLGXLNIYDIBK-RXMQYKEDSA-N	298.622	4.337	0	40	CIAB	
O=C(c1cc(F)c(F)c(F)c1)c1cccc2ccccc12	55200067	ODJPWSABLQDVPV-UHFFFAOYSA-N	286.252	4.488	0	40	CIAB	
Fc1cccc(CSc2cc(F)cc(F)c2)c1	95733611	LRZCWKPBWXFVEU-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
c1ccc2c(c1)Cc1ccc(-c3nc4ncccc4o3)cc1-2	216773302	GKGFRSKFABMBHJ-UHFFFAOYSA-N	284.318	4.461	0	40	CIAB	
C[C@@H]1CC(C)(C)N(C(C)(C)C(=O)O)c2ccc(Cl)cc21	223204860	URFGOVCPEDEZSO-SNVBAGLBSA-N	295.810	4.295	0	40	CIAB	
Nc1nc(-c2ccc3c(c2)oc2ccccc23)cs1	226294184	XJKLLYJUUQNEQK-UHFFFAOYSA-N	266.325	4.292	0	40	CIAB	
CC(C)(C)c1cccc(C(=O)Cc2ccccc2)c1	575357878	ZFWSZHNMJFJIRX-UHFFFAOYSA-N	252.357	4.410	0	40	CIAB	
O=C(Cc1ccccc1)Nc1ccc2ccccc2c1	163988	BMFKHCKHXHUKPA-UHFFFAOYSA-N	261.324	4.021	0	40	CIAB	
Cc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1	1384039	HADOWRHHLQMINQ-UHFFFAOYSA-N	290.288	4.412	0	40	CIAB	
COc1ccc(Nc2ncnc3cc(Cl)ccc23)c(C)c1	1387069	GDRNOVDFEMIOSM-UHFFFAOYSA-N	299.761	4.344	0	40	CIAB	
CCN(CC)C[C@H](c1ccccc1)[C@@](C)(O)c1ccccc1	1671258	GCIBOJXSMDTOSE-UXHICEINSA-N	297.442	4.020	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1nc2ccccc2s1	3329619	MAOBJVFMWMSADU-UHFFFAOYSA-N	296.395	4.419	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1)Nc1ccc(Cl)cc1	3549286	WYFIAVGALLTSLV-UHFFFAOYSA-N	280.154	4.175	0	40	CIAB	
Cc1cccc(NC(=O)C[C@@H](C)c2ccccc2)c1C	5558470	NMBAIWKHIMHOBL-CQSZACIVSA-N	267.372	4.436	0	40	CIAB	
Cc1ccc([S@](=O)OC23CC4CC(CC(C4)C2)C3)cc1	5812571	OATDECSRIAPRKG-GFTKBKKTSA-N	290.428	4.003	0	40	CIAB	
CNc1ccc(/C=C/c2ccnc3ccccc23)cc1	6378978	VMPUURGNSACQDO-RMKNXTFCSA-N	260.340	4.447	0	40	CIAB	
COc1ccc(C2=Cc3ccccc3C(C)(C)O2)cc1	6721036	IDSPZBQFKYWKAL-UHFFFAOYSA-N	266.340	4.459	0	40	CIAB	
O=C1O/C(=C\Oc2ccc3ccccc3c2)c2ccccc21	6829944	PNSDHLQWMPKYKC-PDGQHHTCSA-N	288.302	4.388	0	40	CIAB	
CC[C@H](NC(=O)Cc1ccc(C)cc1)c1ccc(C)cc1	8025837	KPVXNIVEFGMAGG-SFHVURJKSA-N	281.399	4.113	0	40	CIAB	
Cc1ccc(Oc2ccccc2NC(=O)C2CC2)cc1	8936763	LSUAWLUCCNCWGQ-UHFFFAOYSA-N	267.328	4.136	0	40	CIAB	
COc1ccccc1NC(=O)N1CCC[C@H]1c1ccccc1	10463731	CAXKOHACGDFMQG-INIZCTEOSA-N	296.370	4.064	0	40	CIAB	
CCOC(=O)C[C@@H](CCC(C)C)[C@H]1CCOC(C)(C)C1	12297128	CNGOEQUGNGJBHE-CABCVRRESA-N	284.440	4.197	0	40	CIAB	biogenic
COc1ccc(COc2cc(C)c3ccccc3n2)cc1F	12531389	AFVMKOUFAJSVML-UHFFFAOYSA-N	297.329	4.270	0	40	CIAB	
O=C(N[C@H]1CCSc2ccc(Cl)cc21)C1CCCC1	12871499	VZHITIYQOXQTKC-ZDUSSCGKSA-N	295.835	4.183	0	40	CIAB	
Cc1ccc(SCCNC(=O)c2ccc(C)c(C)c2)cc1	14803380	OPJUAMBRAOIRLM-UHFFFAOYSA-N	299.439	4.134	0	40	CIAB	
CCC[C@H](C)NC(=O)COc1ccccc1-c1ccccc1	32958267	QQWAPNMKAAGATE-HNNXBMFYSA-N	297.398	4.037	0	40	CIAB	
O=C(O)CCC(F)(F)c1cc(Cl)sc1Cl	37379659	HDERWEQMSYIYFP-UHFFFAOYSA-N	275.103	4.012	0	40	CIAB	
Cc1ccc(CCC2CCN(C(=O)C(C)(C)C)CC2)cc1	40040556	BYLCYNBQLIELTB-UHFFFAOYSA-N	287.447	4.212	0	40	CIAB	
Cc1cc2nc(-c3ccc(N)c(Cl)c3)[nH]c2cc1C	45954335	HHDQXBXERIMTLL-UHFFFAOYSA-N	271.751	4.082	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H]2C[C@H]2C)c(OCc2ccccc2)c1	55784767	UFHSCFBBSFJJBV-GDBMZVCRSA-N	295.382	4.169	0	40	CIAB	
Cc1cc(SCc2cccnc2)nc2ccccc12	58656598	XKJDMDAMBPAYPV-UHFFFAOYSA-N	266.369	4.231	0	40	CIAB	
Cc1nc(Oc2ccccc2)ccc1C(=O)c1ccccc1	72224196	YSOHYLKFHYBTHT-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
Clc1ccc(C(Cl)(Cl)Cl)nc1Cl	82049618	ZHNXVFQAGRDLBV-UHFFFAOYSA-N	265.354	4.215	0	40	CIAB	
CCCOc1ccc2c(c1)c(C=O)c(C)n2C(C)C	223754137	MAXIGIAWPHQOIQ-UHFFFAOYSA-N	259.349	4.132	0	40	CIAB	
CC[C@H](Oc1cccc2ccccc12)C(=O)N[C@@H](C)C(C)C	225217383	OSKPAIHDLUKDFE-YOEHRIQHSA-N	299.414	4.158	0	40	CIAB	
Cc1cc(C(=O)C(F)(F)F)c(C)n1C1CCCCC1	225326182	YIFKBBQAFOUHND-UHFFFAOYSA-N	273.298	4.355	0	40	CIAB	
CSc1nc(Nc2ccccc2)c2ccccc2n1	274069	RXUYDMXAEJJZCF-UHFFFAOYSA-N	267.357	4.095	0	40	CIAB	
CC(C)CC(=O)Nc1cccc(Cl)c1N1CCCCC1	556523	JSAKWPWZDYRXGG-UHFFFAOYSA-N	294.826	4.315	0	40	CIAB	
CCc1cccc(C)c1NC(=O)[C@H](CC)Oc1ccccc1	994510	YXZNJULSOSIRTH-KRWDZBQOSA-N	297.398	4.354	0	40	CIAB	
Fc1cccc(Oc2nc3ccccc3n3cccc23)c1	1382869	IGAGHFBUXFBSAK-UHFFFAOYSA-N	278.286	4.419	0	40	CIAB	
CC(=O)c1cc(C)ccc1OC(=O)c1ccccc1Cl	1505985	LTJHZYVICGBVOO-UHFFFAOYSA-N	288.730	4.070	0	40	CIAB	
O=C(c1ccc(Cl)cc1)N1CCSc2ccccc21	3016126	RUNDCVTUGCKDMN-UHFFFAOYSA-N	289.787	4.093	0	40	CIAB	
Fc1ccc(COc2ncnc3ccccc23)c(Cl)c1	3370423	KBQLGBREDMJALG-UHFFFAOYSA-N	288.709	4.001	0	40	CIAB	
C[C@H]1CCC[C@H](C)N1C(=O)c1ccc(Cl)cc1Cl	4487962	UJQUKEIBLJBZJA-UWVGGRQHSA-N	286.202	4.397	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2ccc(F)cc2Cl)c1	6377619	FTAYCEYAURQYSM-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
Cc1ccc(OC(=S)Nc2ccccc2)c(C)c1	8829085	PSFYSACMOWUAEB-UHFFFAOYSA-N	257.358	4.079	0	40	CIAB	
Cc1oc(-c2cccs2)nc1CN(C)c1ccccc1	12554372	KOEQFTVHNPINCL-UHFFFAOYSA-N	284.384	4.348	0	40	CIAB	
CC1=C[C@H](C)[C@@](C)([C@@H]2O[C@@H](C)CC(C)(C)O2)CC1	12658384	SCSBONVORAHFCA-AYDFFVQHSA-N	252.398	4.299	0	40	CIAB	
Nc1cc(Br)ccc1Oc1ccc(Cl)cc1	14631007	FCICNYOGHRMGIL-UHFFFAOYSA-N	298.567	4.477	0	40	CIAB	
C[C@H](NCc1cccc(O)c1)c1cccc2ccccc12	20136921	VWXDCAUTNHXEBP-AWEZNQCLSA-N	277.367	4.396	0	40	CIAB	
C[C@@H](NC(=O)C[C@H]1C=CCC1)c1ccc2c(c1)CCCC2	23954821	ITXQDHGYXKPSOG-CABCVRRESA-N	283.415	4.099	0	40	CIAB	
C/C=C/C=C/C(=O)Nc1ccc(OC2CCCC2)cc1	29027833	KKVPTPYOJKISQE-DSXPNFDZSA-N	271.360	4.079	0	40	CIAB	
Cc1ccc(F)c(NC(=O)N2CC[C@H]3CCCC[C@H]3C2)c1	40099207	YQUPEJYOTKBUOV-KGLIPLIRSA-N	290.382	4.178	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1ccc(C2OCCO2)s1	43210385	VZKMBEKAWZLJQL-NSHDSACASA-N	282.405	4.193	0	40	CIAB	
CCc1ccc2oc(-c3ccc(N)c(Cl)c3)nc2c1	45954134	NYTHGQQHDJOLLB-UHFFFAOYSA-N	272.735	4.293	0	40	CIAB	
Fc1cccc(NC(=S)Nc2ccc(F)cc2Cl)c1	71761736	NRIVFSAYFLOEEV-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
O=C(OCc1ccccc1)N1CCCC[C@H]1c1ccco1	72221572	ZSJVBWIGCPJKPJ-HNNXBMFYSA-N	285.343	4.143	0	40	CIAB	
Cc1cc([C@@H](O)c2ccoc2)ccc1-c1ccccc1	95728633	DAGFDQRNGNGTLH-GOSISDBHSA-N	264.324	4.337	0	40	CIAB	
CCc1ccc(/C=C\C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1	106361776	ACRRDIXUKNFNQM-DBMFASHESA-N	297.442	4.203	0	40	CIAB	
CC[C@H](C)N[C@H](C)c1ccc(OC2CCCC2)cc1	225169265	LHVCZHALPPOMRE-UONOGXRCSA-N	261.409	4.457	0	40	CIAB	
c1ccc(-c2nnc(Nc3ccccn3)c3ccccc23)cc1	33379	OILOOCRGZIPPEC-UHFFFAOYSA-N	298.349	4.435	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)c1cccc(C)c1	44474	XBZBNBZZJAMLGM-UHFFFAOYSA-N	267.372	4.372	0	40	CIAB	
CCOC(=O)Cc1ccc2sc(-c3ccccc3)nc2c1	325458	KDOPUKOTJDLFQA-UHFFFAOYSA-N	297.379	4.069	0	40	CIAB	
CCCn1c(SCC(=O)C(C)(C)C)nc2ccccc21	388794	KDVFEUIFXOHCTP-UHFFFAOYSA-N	290.432	4.154	0	40	CIAB	
CCc1cccc(C)c1NC(=O)COc1cccc(C)c1C	513705	MKEKHORSCNUCMZ-UHFFFAOYSA-N	297.398	4.192	0	40	CIAB	
Cc1ccc2cccnc2c1NCCCCCNC(C)C	1653187	UYTFXTDVSUDMEH-UHFFFAOYSA-N	285.435	4.123	0	40	CIAB	
CC1CCC(C2=CS[C@H]3CCCC[C@@H]3N2)CC1	1735529	OBARVIAJBZZFED-DVTFPSANSA-N	251.439	4.302	0	40	CIAB	
O=C(O)c1ccc(COc2c(Cl)cccc2Cl)cc1	2521406	LKTWGAFAFXTAMP-UHFFFAOYSA-N	297.137	4.271	0	40	CIAB	
CCCC(C)(C)C(=O)Nc1cccc(C(F)(F)F)c1	2584461	JZGSGKPJMMYYGT-UHFFFAOYSA-N	273.298	4.470	0	40	CIAB	
Cc1c(C)c(C)c(C(=O)NCc2ccccc2F)c(C)c1C	3284854	QNIOBYQDRPSKJO-UHFFFAOYSA-N	299.389	4.298	0	40	CIAB	
CC[C@H](C(=O)Nc1ccc(C)cc1)C1CCC(OC)CC1	3845068	IVIOKUZXTVAJHT-PREGVCBESA-N	289.419	4.165	0	40	CIAB	biogenic
CCOc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1	5299947	CNYPODAALLXGLE-UHFFFAOYSA-N	295.342	4.211	0	40	CIAB	
Cc1ccc2c(C(=O)CN3[C@@H](C)CCC[C@H]3C)c(C)[nH]c2c1	5532744	NUOGZNCSIVXAOD-OKILXGFUSA-N	298.430	4.230	0	40	CIAB	
CCc1ccccc1NC(=O)CSCc1cccc(C)c1	7724045	PYINTVWVIKLYLI-UHFFFAOYSA-N	299.439	4.429	0	40	CIAB	
c1csc([C@H](Nc2ncnc3sccc23)C2CC2)c1	9364556	BUQOYABDBUXKJD-GFCCVEGCSA-N	287.413	4.316	0	40	CIAB	
COc1ccc(NC(=S)Nc2cccc(C)c2C)cc1	13788653	UOHGEDDYEFPXIQ-UHFFFAOYSA-N	286.400	4.121	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(C)c(F)c2)cc1	13794277	AIZNQMOBZZTMCR-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
Cc1cccc(C)c1NC(=S)N(C)Cc1ccccc1	16211335	UKDUTBALPWGFOD-UHFFFAOYSA-N	284.428	4.132	0	40	CIAB	
CC(C)c1ccc(-c2nc3cc(Cl)cnc3[nH]2)cc1	16575951	IDAHLDPXGQDETA-UHFFFAOYSA-N	271.751	4.402	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)Cc2ccc(C)c(C)c2)cc1	20044202	PAVVVGIKJZLXBL-INIZCTEOSA-N	281.399	4.032	0	40	CIAB	
CC[C@@H](Oc1cccc2ccccc12)C(=O)NC1CCCC1	22529277	PCMRWXPBDJPZPT-QGZVFWFLSA-N	297.398	4.056	0	40	CIAB	
Cc1cccc(Nc2cc(C)nc3ccc(C(=O)O)cc23)c1	28354006	DCNATKFHNMFZTL-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
CC(C)CC(=O)N1CCC[C@H]1c1nc2ccccc2s1	33325935	GVDJUEZBACWYDW-ZDUSSCGKSA-N	288.416	4.006	0	40	CIAB	
COc1ccc([C@@H]2CCCCN2Cc2ccccc2)c(C)n1	72218102	OKEGRWDTXQTUIQ-SFHVURJKSA-N	296.414	4.126	0	40	CIAB	
Cc1ncc(CNc2cc(C(C)C)nc(C(C)C)n2)s1	90073128	NSUHKNZNTSJXIZ-UHFFFAOYSA-N	290.436	4.100	0	40	CIAB	
CC(C)(C)Oc1ccc(C(=O)c2ccccc2F)cc1	95916068	AVPZOIDYBHYWQD-UHFFFAOYSA-N	272.319	4.234	0	40	CIAB	
Cc1cccc(N2Cc3nc4ccccc4c(C)c3C2=O)c1	96026323	WPYCXDLWEJYJLB-UHFFFAOYSA-N	288.350	4.012	0	40	CIAB	
Fc1cccc([C@H]2COc3cc(Cl)ccc3N2)c1	96531212	CCARIRHHXYRHSF-CYBMUJFWSA-N	263.699	4.025	0	40	CIAB	
O=C(COc1ccccc1)c1ccc(F)c2ccccc12	575242833	KOVCQRFEVXQHJY-UHFFFAOYSA-N	280.298	4.241	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(Cl)nc3ccccc23)cc1	336650	NMNCDGOJRXXQOS-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
Cc1ccc(C(C)C)cc1OC(=O)c1cccs1	383571	NBHOSFAEKURYFY-UHFFFAOYSA-N	260.358	4.399	0	40	CIAB	
Cc1ccsc1CNc1ccc(F)c(Cl)c1	571375	NNZXKZMBCLQZLN-UHFFFAOYSA-N	255.745	4.461	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2cccc(C)c2C)cc1	581573	CEMBNEKARPPDNC-VAWYXSNFSA-N	265.356	4.264	0	40	CIAB	
COc1ccc(C(=O)CCc2cc(C)ccc2C)cc1	2517529	VYYXVOIPLPAGAN-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C	5015183	BLGNCYFCLKRFPN-IYWMVGAKSA-N	296.410	4.174	0	40	CIAB	
S=c1[nH]nc(C2CCCCC2)n1C1CCCCC1	6015942	YFNZBPMVDDCLNY-UHFFFAOYSA-N	265.426	4.494	0	40	CIAB	
CCNCc1ccccc1OCc1ccc(Cl)cc1	6497343	ZBYUILVCYPDQAV-UHFFFAOYSA-N	275.779	4.029	0	40	CIAB	
Cc1ccccc1SCC(=O)NC[C@@H](C)c1ccccc1	8168493	OVVDCCHZTLUGJX-OAHLLOKOSA-N	299.439	4.007	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2cc(C)oc2C)c(C)c1	13012441	LCGLNNJGPUGHJG-UHFFFAOYSA-N	257.333	4.074	0	40	CIAB	
CC[C@@H](C)c1ccc(NC(=O)N[C@@H](C)c2ccncc2)cc1	13319983	HAKMCCMEGDPFCA-KGLIPLIRSA-N	297.402	4.478	0	40	CIAB	
CC(C)c1ccc(CCNC(=O)/C=C/c2cccs2)cc1	14514595	CVFCWBCSXURVKU-MDZDMXLPSA-N	299.439	4.244	0	40	CIAB	
Nc1cc(F)ccc1Oc1ccc2ccccc2c1	14629974	ITYQZIWZJRYBMG-UHFFFAOYSA-N	253.276	4.353	0	40	CIAB	
CCc1ccccc1Oc1ccc(Br)cc1N	14630976	RBBPYSHPPAXSCH-UHFFFAOYSA-N	292.176	4.386	0	40	CIAB	
O=C(/C=C/c1ccc2ccccc2n1)NC1CCCCCC1	15617547	FHTWPYUDZJTQNI-BUHFOSPRSA-N	294.398	4.087	0	40	CIAB	
Cc1ccccc1NC(=O)N[C@@H]1CCCc2ccccc21	15934215	MZAORMDVFPFOCO-QGZVFWFLSA-N	280.371	4.194	0	40	CIAB	
C[C@H](NC1CCCC1)c1ccc(Br)cc1	19883390	JBTNLUILGWKLSH-JTQLQIEISA-N	268.198	4.042	0	40	CIAB	
O=C(O)Cc1ccccc1-c1ccc(Cl)c(Cl)c1	32004020	PXHSKMNJIPFRIH-UHFFFAOYSA-N	281.138	4.288	0	40	CIAB	
CC[C@@H](NC(=O)/C=C/c1ccc(C)cc1)c1ccccc1	36562651	FFJQEJCJKMFAIS-KAUXGEHWSA-N	279.383	4.276	0	40	CIAB	
CC[C@@H](C(=O)c1cc(F)ccc1F)c1ccccc1	36940232	GALQGMGGFYULCZ-CYBMUJFWSA-N	260.283	4.341	0	40	CIAB	
Cc1cc(C(=O)CC(C)(C)C(=O)O)cc(C)c1C(C)(C)C	43214257	SDDPMXPDNVFBTH-UHFFFAOYSA-N	290.403	4.285	0	40	CIAB	
O=C(c1ccc(Cl)nc1)c1cc(Cl)cc(Cl)c1	45038853	FZYKWODROKLMON-UHFFFAOYSA-N	286.545	4.273	0	40	CIAB	
C[C@@H](NN)c1ccc(Oc2ccc(Cl)cc2Cl)cc1	199536622	DUNZOBSEADHZJX-SECBINFHSA-N	297.185	4.310	0	40	CIAB	
CC[C@H](NC(=O)Nc1cccc(OC)c1)c1ccccc1C	225764287	BRQYLRHODXDCAW-KRWDZBQOSA-N	298.386	4.276	0	40	CIAB	
O=C1CC2(CCC2)Sc2cc(Br)ccc21	237988541	LXWNKPUUBVHLAE-UHFFFAOYSA-N	283.190	4.050	0	40	CIAB	
O=C(CCC(F)(F)F)N1CCCC[C@@H](c2ccccc2)C1	390827966	MPDSZUSGUCHBMS-CQSZACIVSA-N	299.336	4.125	0	40	CIAB	
c1ccc(-c2nccc(Nc3ccc4[nH]ccc4c3)n2)cc1	511758784	XJIJRDGUYQASTI-UHFFFAOYSA-N	286.338	4.369	0	40	CIAB	
C[C@@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC(=O)C2	2049238335	HPGVUTVMDZKEBU-CNTSLFQTSA-N	288.431	4.167	0	40	CIAB	
O=C(C1CC1)N1c2ccccc2Sc2ccccc21	261119	MBEOIHUIHCYTDB-UHFFFAOYSA-N	267.353	4.226	0	40	CIAB	
COc1ccc(Oc2ncnc3sc(C)c(C)c23)cc1	411190	GTAWNPQWRLQSRA-UHFFFAOYSA-N	286.356	4.109	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(C)ccc2C)c(C)c1	514825	SJQULRRRFAEABU-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
Cc1cc2c(cc1C)CN(c1ccc(Cl)cc1)C2	559654	VJJGXBOITXBEPE-UHFFFAOYSA-N	257.764	4.477	0	40	CIAB	
OCc1cc(Cl)cc(Cl)c1OCc1ccccc1	575362	YKIVGIBSMGGYEB-UHFFFAOYSA-N	283.154	4.065	0	40	CIAB	
CCC[C@@H](C)C(=O)NC(c1ccccc1)c1ccccc1	1456495	OQTUQFYOEPZDDV-OAHLLOKOSA-N	281.399	4.328	0	40	CIAB	
C[C@]1(CCc2ccccc2)OC[C@H](c2ccccc2)O1	1686274	REVMJZVUQQFZRQ-MSOLQXFVSA-N	268.356	4.124	0	40	CIAB	
C[C@@H]1CCc2sc(C(=O)N3CCc4ccccc43)cc2C1	3455997	PULIZVROCRVBJG-GFCCVEGCSA-N	297.423	4.076	0	40	CIAB	
Cc1ccc([C@H]2CN=N[C@]23CCc2ccccc2C3=O)cc1	4664596	JUXIXWFVFXPKRI-IEBWSBKVSA-N	290.366	4.112	0	40	CIAB	
O=C(Cc1ccc2ccccc2c1)Nc1ccc(F)cc1F	8034218	XGUVMCHTVAMHFG-UHFFFAOYSA-N	297.304	4.299	0	40	CIAB	
O=C(O)c1ccccc1COc1cccc(Cl)c1Cl	11953659	AZZAZTXUHBKYLG-UHFFFAOYSA-N	297.137	4.271	0	40	CIAB	
COc1cccc(-c2n[nH]c(-c3cccc(OC)c3)c2C)c1	12357675	FELREFNIJKEPEV-UHFFFAOYSA-N	294.354	4.069	0	40	CIAB	
Cc1cccc(C)c1NC(=O)C1C2CC3CC(C2)CC1C3	13007514	RNOHHCHQBWXIQQ-UHFFFAOYSA-N	283.415	4.314	0	40	CIAB	
CCC[C@@H](C)COc1ccc(N)c(C(F)(F)F)c1	14630317	YNTDFHUDDOKPTG-SECBINFHSA-N	261.287	4.103	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc(N3CCCC3)cc2)cc1	18172498	XRESNNJGSBKQFQ-UHFFFAOYSA-N	295.386	4.239	0	40	CIAB	
CCOc1cccc(NC[C@@H](C)Oc2cccc(C)c2)c1	19738385	ONUADCLBULNZQU-OAHLLOKOSA-N	285.387	4.273	0	40	CIAB	
CC(=O)c1c(F)cccc1O[C@H](C)c1ccccc1	19871304	QIYGELHVEUXPSB-GFCCVEGCSA-N	258.292	4.168	0	40	CIAB	in-vitro
CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccccc1	20047455	PRBILPZIGIJVRR-INIZCTEOSA-N	283.371	4.100	0	40	CIAB	
CCCC(=O)Nc1nc2c(s1)CC[C@@H](C(C)(C)C)C2	27583371	MPZFKPVXGCPZDV-SNVBAGLBSA-N	280.437	4.033	0	40	CIAB	
CCCC[C@H](CC)COC(=O)c1ccc(NC)cc1	38877390	BJNUBFKLXPUYKI-ZDUSSCGKSA-N	263.381	4.102	0	40	CIAB	
Cc1oc(C)c(C(=O)N(C)Cc2ccc(Cl)s2)c1C	40005089	WZUBRISOHLYLOF-UHFFFAOYSA-N	297.807	4.192	0	40	CIAB	
O=C(c1cccc(Cl)c1)c1ccccc1Br	43210018	PNDHEPVJKLYTOJ-UHFFFAOYSA-N	295.563	4.334	0	40	CIAB	
O=C(O)/C=C/c1ccccc1-c1cccc(Cl)c1	44214576	STDXLZBEXABHPM-CMDGGOBGSA-N	258.704	4.105	0	40	CIAB	
Cc1cccc2c1OCc1c-2nc2ccccc2c1C	63629591	PRAGFNCXDYUVGV-UHFFFAOYSA-N	261.324	4.411	0	40	CIAB	
O=[S@@](CCCc1ccccc1)Cc1cccc(Cl)c1	69812791	AGLZHQAHOIGVSF-LJQANCHMSA-N	292.831	4.222	0	40	CIAB	
CC(C)c1noc([C@H](C)N[C@@H](c2ccccc2)C2CCC2)n1	69817582	OBIUKPGQNQTCDD-BBRMVZONSA-N	299.418	4.385	0	40	CIAB	
Cc1[nH]c(=S)ccc1[C@@H]1CCCN1C(=O)OC(C)(C)C	72218377	QLKRTKFFZMTMAO-LBPRGKRZSA-N	294.420	4.125	0	40	CIAB	
CCCCCOc1ccc(F)cc1C(=O)C(F)(F)F	95732716	MVORZRCXYWWCLM-UHFFFAOYSA-N	278.245	4.140	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)c1cc(F)ccc1F	95916439	UCQOUAJTALRFSK-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CC(C)CCOc1c(F)cc(F)cc1Br	96543413	NELGVZKVPFGZNQ-UHFFFAOYSA-N	279.124	4.152	0	40	CIAB	
CC(C)[C@H](NC[C@@H]1CC=CCC1)c1nc2ccccc2[nH]1	96997157	GWVWUPDEKKPZEW-PBHICJAKSA-N	283.419	4.206	0	40	CIAB	
Cc1cs/c(=N/c2cccnc2)n1CC1CCCCC1	102570344	RIXLRVOYIDGBIW-FBMGVBCBSA-N	287.432	4.066	0	40	CIAB	
Cc1noc2c1[C@@H](c1ccc(F)cc1)C1=C(O)CCCC1=N2	102720122	NDIRLOHVYUKLAE-OAHLLOKOSA-N	298.317	4.336	0	40	CIAB	
Nc1cc(-n2ccc3ccccc32)cc(C(F)(F)F)c1	199770778	CIBGSRNIIDXPBI-UHFFFAOYSA-N	276.261	4.232	0	40	CIAB	
CCCNCc1c(C)n(CC(C)C)c2ccc(OC)cc12	223765961	UBPLUFQNUCOLTC-UHFFFAOYSA-N	288.435	4.114	0	40	CIAB	
Cc1ccc(CC(=O)Nc2c(C)cccc2C)c(C)c1	224584744	QCTHXCCDRYQCCU-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
CSCCC(=O)c1ccc(OCc2ccccc2)cc1	309977277	SBAHMLLFUJNSSE-UHFFFAOYSA-N	286.396	4.201	0	40	CIAB	
CC(C)c1cccc(C(=O)COCc2ccccc2)c1	382677218	WUYIHOWWZZAXCH-UHFFFAOYSA-N	268.356	4.210	0	40	CIAB	
Cc1cccc2sc(NC(=O)C3CCCCC3)nc12	253358	DRURZKALCFHXIM-UHFFFAOYSA-N	274.389	4.124	0	40	CIAB	
CCCc1cnc(-c2ccc(OC(F)(F)Cl)cc2)nc1	499774	QWEBFXFKIOXIHL-UHFFFAOYSA-N	298.720	4.264	0	40	CIAB	
CC(C)n1c(Nc2ccc(F)cc2)nc2ccccc21	513196	NKDRLGNOPKKSFO-UHFFFAOYSA-N	269.323	4.500	0	40	CIAB	
Cc1ccc(Cc2ccc(C(=O)NC3CCCCC3)o2)cc1	520479	OOQHGPKDBSDTEO-UHFFFAOYSA-N	297.398	4.241	0	40	CIAB	
O=C(Nc1cccc2ccccc12)[C@@H]1C[C@H]2CC[C@@H]1C2	1217766	OBQADDOTFUGUDI-JGGQBBKZSA-N	265.356	4.215	0	40	CIAB	
Cc1ccc2nc(Cl)nc(-c3ccccc3)c2c1	2271236	ZHQKTJCMHUYFNT-UHFFFAOYSA-N	254.720	4.259	0	40	CIAB	
S=C(NCc1ccccc1)Nc1cccc2c1CCCC2	3214757	JVVDOWGGZSEJOH-UHFFFAOYSA-N	296.439	4.052	0	40	CIAB	
CC(C)[C@H](CCNCCCN(C)C)c1ccc(Cl)cc1	6661522	ALMVPXHVZWWMFB-KRWDZBQOSA-N	296.886	4.011	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(F)cc2C)cc1F	7373245	JBORLHYWKXAMBV-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CCOc1ccc(CN[C@H](C)c2ccccc2)cc1OCC	8324954	HKXUJZMJAOTOSE-OAHLLOKOSA-N	299.414	4.335	0	40	CIAB	
CCCCN(CC)Cc1c(C)nc2ccc(F)cc2c1O	8717110	SBPOVSQHJZRDDB-UHFFFAOYSA-N	290.382	4.010	0	40	CIAB	
O=C(NCC1(c2cccs2)CCCC1)c1cccs1	13803149	NGUJKHOYYSCAER-UHFFFAOYSA-N	291.441	4.051	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1F	17515754	DKBHYWHJEVIFMK-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
CCC1CCC(NC(=O)Nc2ccc3c(c2)CCC3)CC1	20573071	VYDWZIVOXNIRRO-UHFFFAOYSA-N	286.419	4.266	0	40	CIAB	
O=C1Nc2ccccc2S/C1=C\c1ccccc1Cl	20665435	JQPYCRYRUSBLPR-ZROIWOOFSA-N	287.771	4.425	0	40	CIAB	
COc1ccc(-c2nc3c(C)cccc3s2)cc1	34219116	MEYQZHAACKTARN-UHFFFAOYSA-N	255.342	4.280	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@H](CC)Oc1cccc2ccccc12	38752979	CDNNGDXKGWKOPZ-PBHICJAKSA-N	299.414	4.302	0	40	CIAB	
Cc1c(F)cccc1NC(=O)Nc1ccc(F)cc1F	51354112	JTRASSNNHFHSKT-UHFFFAOYSA-N	280.249	4.056	0	40	CIAB	
O=C(CCC1CCCC1)Nc1ncc(Cl)cc1Cl	68741324	ZNAATWBFCDCMII-UHFFFAOYSA-N	287.190	4.297	0	40	CIAB	
CCCCNc1ncccc1[C@@H]1CCCCN1CCC	72213616	JAYLNVGHIBCCFX-INIZCTEOSA-N	275.440	4.231	0	40	CIAB	
Cc1ccc(S(=O)(=O)O)cc1-c1cccc2ccccc12	77858826	WJFSOBUVFORYNR-UHFFFAOYSA-N	298.363	4.062	0	40	CIAB	
CCC[C@]1(C(F)(F)F)CCCN1C(=O)[C@@H]1CC=CCC1	89949924	VJKFHVZYPZLBOS-TZMCWYRMSA-N	289.341	4.066	0	40	CIAB	
Fc1ccc(OC(Cl)(Cl)Cl)c(Cl)c1	95215663	FQQQOJREAYAVIQ-UHFFFAOYSA-N	263.910	4.186	0	40	CIAB	
Cc1ccc(C(=O)c2c(N)sc3c2CCC(C)(C)C3)cc1	95829007	YLLLRGILMRXIMY-UHFFFAOYSA-N	299.439	4.385	0	40	CIAB	in-vitro
Cc1cc(C(=O)c2c(F)cc(F)cc2F)ccc1Cl	95916523	RSQLQHUXEKSBDU-UHFFFAOYSA-N	284.664	4.297	0	40	CIAB	
CCO[C@H](C)c1noc(CSc2ccc(Cl)cc2)n1	96407119	VKHJGLNXQDARFQ-SECBINFHSA-N	298.795	4.113	0	40	CIAB	
CCOc1ccc([C@H]2COc3ccc(Cl)cc3N2)cc1	96531190	QIHVTHJIEONKRQ-OAHLLOKOSA-N	289.762	4.284	0	40	CIAB	
O=C(Nc1cccc(O)c1)c1cc2cc(Cl)ccc2o1	96953285	RYTKIBGFSMGXTF-UHFFFAOYSA-N	287.702	4.044	0	40	CIAB	
CC1=CC[C@H]2C[C@H]1[C@H](c1ccccc1O)OC2(C)C	101747072	LIKHVQFAUNUPDS-BJJXKVORSA-N	258.361	4.215	0	40	CIAB	
CC(C)[C@H](C)NC(=O)c1cc2c(ccc3ccccc32)o1	225202439	UIGPDVYCVXNOHX-LBPRGKRZSA-N	281.355	4.360	0	40	CIAB	
O=C(CSc1ccccn1)c1ccc(Cl)cc1Cl	289875	HEXQSMWDDLWAFD-UHFFFAOYSA-N	298.194	4.363	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)Sc2ccccc2)c(C)c1	379893	VBBABYLRCQIEIO-CQSZACIVSA-N	285.412	4.423	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)N1N=CC[C@@H]1c1ccccc1	536221	YFYUTSZMMSKXMW-OAHLLOKOSA-N	299.761	4.305	0	40	CIAB	
CCCC(=O)O[C@@H](C)COc1ccc([C@H](C)CC)cc1	1583942	DKQPQNIKWZYUME-KGLIPLIRSA-N	278.392	4.311	0	40	CIAB	
O=C(CCc1ccc(F)cc1)c1ccc(Cl)c(F)c1	2517395	LSCKLIXCUXTQSO-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
O=C(Nc1ccc(SC(F)F)cc1)c1cccc(F)c1	3462315	ZWHVCGGUBNMNFO-UHFFFAOYSA-N	297.301	4.393	0	40	CIAB	
Cc1cc(SCC(=O)c2ccc[nH]2)nc2c(C)cccc12	5582365	ILGARNDOZKMMJU-UHFFFAOYSA-N	296.395	4.155	0	40	CIAB	
CCc1cccc(C)c1NC(=S)NCCc1ccccc1	5688759	LBYAQGJIOQBLIB-UHFFFAOYSA-N	298.455	4.087	0	40	CIAB	
CCc1ccccc1NC(=O)CCSc1ccccc1	6791871	JJGFEGDYFBXKFZ-UHFFFAOYSA-N	285.412	4.370	0	40	CIAB	
Cc1nc(Nc2ccc(C(C)C)cc2)sc1C(=O)O	8024577	BXODBZUSIUZSOG-UHFFFAOYSA-N	276.361	4.017	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)Nc1ccc2cc[nH]c2c1	13331119	HYCAVJKVARKTMW-UHFFFAOYSA-N	285.734	4.465	0	40	CIAB	
CC[C@H](Oc1cccc(C)c1)C(=O)Nc1cccc(C)c1	14022297	YVYDGJBESXOJTL-KRWDZBQOSA-N	283.371	4.100	0	40	CIAB	
COc1ccc(Cl)cc1CNc1cccc(C)c1	35180018	GURJGYOJOGHBGA-UHFFFAOYSA-N	261.752	4.269	0	40	CIAB	
CC(C)(C)C(=O)c1cc(Cl)cc(Br)c1O	52068567	ITILIIUGSXHRBK-UHFFFAOYSA-N	291.572	4.037	0	40	CIAB	
CCCCN1CCCC[C@H]1c1cccnc1Br	72211634	ULJVKQQQSWCFOG-ZDUSSCGKSA-N	297.240	4.171	0	40	CIAB	
CC[C@@H]1CCCCN1C(=O)[C@H]1C[C@@]12CCCc1ccccc12	72304042	GPEOZTKYJANUCZ-YVWKXTFCSA-N	297.442	4.072	0	40	CIAB	
O=Cc1cc(Br)c(-c2ccccc2Cl)o1	85395512	XEOZHHKULJIFOP-UHFFFAOYSA-N	285.524	4.175	0	40	CIAB	
Cc1c(Cl)cccc1OC(Cl)(Cl)Cl	95215596	KJUJSSKHODQZTI-UHFFFAOYSA-N	259.947	4.355	0	40	CIAB	
COc1ccccc1-c1cccc(C(=O)C(F)(F)F)c1	95728908	DCYHQVNJTNPTKF-UHFFFAOYSA-N	280.245	4.107	0	40	CIAB	
CCCc1nccn1-c1ccc(Br)cc1Cl	95915882	HPDQFXSJCZIGCA-UHFFFAOYSA-N	299.599	4.241	0	40	CIAB	
COc1ccccc1[C@H](C)NC(=O)c1cc(C)c(C)cc1C	225653878	FFMRUMVXXWZZDT-HNNXBMFYSA-N	297.398	4.111	0	40	CIAB	
Clc1cc(-n2cccc2)ccc1N1CCCCC1	226275919	AHBGTVQAHHAYCB-UHFFFAOYSA-N	260.768	4.121	0	40	CIAB	
O=C1CS[C@H](c2ccccc2)N1c1ccc(Cl)cc1	99457	YTVITVSGMROXJU-OAHLLOKOSA-N	289.787	4.119	0	40	CIAB	
CCOc1ccccc1/C=C1/C(=O)Nc2ccc(Cl)cc21	213463	VKYSZDHAHWMIII-NTEUORMPSA-N	299.757	4.231	0	40	CIAB	
CC1CCC(C(=O)Oc2ccc(Br)cc2)CC1	241661	KUYDKSMTBANAID-UHFFFAOYSA-N	297.192	4.181	0	40	CIAB	
CC(C)c1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1	414141	CPNSMGVCXNGIAP-UHFFFAOYSA-N	292.382	4.473	0	40	CIAB	
CCOc1c(-c2ccc(C)cc2)oc2ccccc2c1=O	1791317	LJQXXRHTHBKEAT-UHFFFAOYSA-N	280.323	4.167	0	40	CIAB	
O[C@@H](c1ccc(Cl)cc1)c1cc2ccccc2o1	1999569	KBFBRIPYVVGWRS-HNNXBMFYSA-N	258.704	4.168	0	40	CIAB	in-man
Cc1cc(C)cc(C(=O)c2ccc(CN3CCCC3)cc2)c1	2514570	KXXYFFOYLJWJFN-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
COc1ccccc1C(=O)CCc1cccc(C)c1C	2517423	CPJYIWQOCCNNMI-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
O=C(NCc1cccc2ccccc12)Nc1ccccc1	3065565	VFDZNBDGZLNNHI-UHFFFAOYSA-N	276.339	4.162	0	40	CIAB	
O=C(Nc1nc(C2CCCCC2)cs1)c1ccccc1	3354638	XDROZDYEXSKYNN-UHFFFAOYSA-N	286.400	4.443	0	40	CIAB	
Cc1cc(C)c(NC(=O)CC(C)(C)C)c(Cl)c1	3427961	QEJBGYQXOYBBOU-UHFFFAOYSA-N	253.773	4.332	0	40	CIAB	
CCc1ccccc1NC(=O)/C=C/c1cccc(F)c1	3557673	AKOLZGKQNPDUOH-ZHACJKMWSA-N	269.319	4.040	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(F)c(Cl)c2)cc1C	3565792	BYDAHWJTZRIUDS-UHFFFAOYSA-N	291.753	4.277	0	40	CIAB	
C[C@@H](COc1ccc(/C=C\c2ccccc2)cc1)CN(C)C	4721059	FUIKNPYIDOJTAD-DOOKAGJSSA-N	295.426	4.434	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)/C=C/c1ccccc1	5466894	UVCXTRWGPBWSNQ-RDRICISKSA-N	259.393	4.032	0	40	CIAB	
Cc1c(-c2nc3ccccc3[nH]2)c(N)n(C2CCCC2)c1C	9421148	PMIJUTWRCNEKFQ-UHFFFAOYSA-N	294.402	4.346	0	40	CIAB	
Cc1csc(N(C(=O)C2CCCC2)c2ccccc2)n1	12894853	PBPKEUUBGZEYFM-UHFFFAOYSA-N	286.400	4.306	0	40	CIAB	
Cc1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1F	13320209	RATIKKZZHCXYAD-UHFFFAOYSA-N	292.741	4.109	0	40	CIAB	
Cc1ccccc1NC(=O)CCc1ccc([C@@H]2C[C@H]2C)o1	14094532	BBUBBBJKDLSDND-UKRRQHHQSA-N	283.371	4.283	0	40	CIAB	
CCc1ccc(O[C@@H](C)CNc2cccc(C)c2)cc1	19737999	IQOIMRCOURAPJY-HNNXBMFYSA-N	269.388	4.437	0	40	CIAB	
Clc1cccc(-n2c(Cl)nc3c2CCCC3)c1	22126223	MVQMLMLWTUHTTA-UHFFFAOYSA-N	267.159	4.058	0	40	CIAB	
Clc1ccc(COCC[C@H]2CCCCN2)c(Cl)c1	28522207	ZHJJBXFCPSAJFV-CYBMUJFWSA-N	288.218	4.042	0	40	CIAB	
COc1ccc2c(c1)CCC1=C2CC[C@]2(C)C(=O)CC[C@H]12	32271091	OPWFBDDCTNOIJT-MJGOQNOKSA-N	282.383	4.174	0	40	CIAB	in-vitro
CCCN(CCC)c1ccc(Br)cc1	38876631	VFHSEFDNJJKCFP-UHFFFAOYSA-N	256.187	4.076	0	40	CIAB	
CCc1cccc(NC(=O)Nc2cccc(F)c2C)c1	51354488	WCGGBFHQRGNUOU-UHFFFAOYSA-N	272.323	4.341	0	40	CIAB	
O=C(c1ccccc1)N1CCCC[C@H]1c1cccs1	72221667	CWZSPBCBIYAAJH-AWEZNQCLSA-N	271.385	4.116	0	40	CIAB	
CSc1cccc(C(=O)c2c(F)cccc2Cl)c1	95917195	ZHRRAXDACWHZIY-UHFFFAOYSA-N	280.751	4.432	0	40	CIAB	
CCc1ccc(NC(=O)CCc2ccc(C)c(C)c2)cc1	96621749	HRFVKODIXBNMMB-UHFFFAOYSA-N	281.399	4.437	0	40	CIAB	
C[C@]12C[C@@H]3C(Cl)(Cl)[C@]3(C)C[C@@H]1C2(Cl)Cl	100713896	RIRMAOGFIHWDND-DKXJUACHSA-N	274.018	4.400	0	40	CIAB	
C[C@H](NC(=O)CCC1CCCCC1)[C@@H]1C[C@@H]2CC[C@@H]1C2	102236395	DRLPHXDOFBMGMZ-SVGFKBNWSA-N	277.452	4.288	0	40	CIAB	
CC(C)(C)c1ccc(-n2ncc3c([N+](=O)[O-])cccc32)cc1	138014605	RSFBKSXQDXMJGF-UHFFFAOYSA-N	295.342	4.231	0	40	CIAB	
C[C@@]1(C(=O)O)CCC[C@H](c2ccc(Cl)cc2)C1	196492898	UNTZJJGIJDZICD-SMDDNHRTSA-N	252.741	4.089	0	40	CIAB	
Cc1ccc(NC(=S)NC2(C3CC3)CCCC2)cc1	225841386	DVPCNMRUCIAKAM-UHFFFAOYSA-N	274.433	4.004	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc(C)cc2Cl)c(N)c1	226347156	AJPLRNGLHSUHOJ-UHFFFAOYSA-N	288.778	4.100	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1	408705312	BXLYHOOJDYQNJJ-QWHCGFSZSA-N	297.826	4.029	0	40	CIAB	
CSCCC(=O)c1ccc(Cl)cc1C(F)(F)F	575360785	ICYDQWACXUQJQY-UHFFFAOYSA-N	282.714	4.295	0	40	CIAB	
Cc1ccc(Nc2ncnc3sc(C)c(C)c23)cc1	41933	AQTMIFPBYXUMBN-UHFFFAOYSA-N	269.373	4.360	0	40	CIAB	
CCc1ccccc1NC(=O)c1ccc(C)c(C)c1	288420	UXUPFRZLFMHDDP-UHFFFAOYSA-N	253.345	4.118	0	40	CIAB	
C(=C(c1ccccc1)c1ccccc1)[C@H]1CN2CCC1CC2	1250500	CBSIZSOUIQPMJQ-FQEVSTJZSA-N	289.422	4.460	0	40	CIAB	
CN(C)c1cc(N(C)C)c2cc(-c3ccccc3)sc2n1	1573335	RQXYVYZHHPNRKI-UHFFFAOYSA-N	297.427	4.095	0	40	CIAB	
CCN(CC)CC[C@H](O)c1ccc(Cl)c2ccccc12	1706345	ABPLSQULVRJDCI-KRWDZBQOSA-N	291.822	4.259	0	40	CIAB	
c1ccc(NN(Cc2ccncc2)c2ccccc2)cc1	1723167	RISVVDKWFLDVHW-UHFFFAOYSA-N	275.355	4.115	0	40	CIAB	
CCCOc1ccc2c(-c3ccccc3)cc(=O)oc2c1	1893457	XOOGYUCXVKWQNF-UHFFFAOYSA-N	280.323	4.249	0	40	CIAB	biogenic
Nc1c2c(nc3sc4c(c13)CCCC4)CCCCCC2	3210600	SGIKZJPBBQPXKU-UHFFFAOYSA-N	286.444	4.416	0	40	CIAB	
Cc1ccccc1Cn1c([C@H]2CCCO2)nc2ccccc21	4386850	KWTIYURYGBUBQH-GOSISDBHSA-N	292.382	4.245	0	40	CIAB	
CCC[C@@H]1O[C@@H](CCc2ccccc2)OC[C@@H]1CC	4429474	KIOPHPCYCYGKBV-ULQDDVLXSA-N	262.393	4.187	0	40	CIAB	
Cn1c(C(=O)Nc2ccccc2Cl)cc2sccc21	4971109	XCRMEQGCLPAGKT-UHFFFAOYSA-N	290.775	4.146	0	40	CIAB	
CC[C@H](C)NCc1cccc(OCc2ccc(F)cc2)c1	5907934	QQJWSUMMWQODIC-AWEZNQCLSA-N	287.378	4.293	0	40	CIAB	
CNc1nc(-c2cc(Cl)ccc2Cl)cs1	6603024	RMRKYVGJWSQRRN-UHFFFAOYSA-N	259.161	4.159	0	40	CIAB	
Cc1ccc2c(CC(=O)N[C@H](C)c3cccs3)coc2c1	14140281	WJQCQGXSCUTWGP-GFCCVEGCSA-N	299.395	4.223	0	40	CIAB	
COc1ccc(CCNc2cc(Cl)ccc2C)cc1	19738074	PBPHLVABYYLIQO-UHFFFAOYSA-N	275.779	4.312	0	40	CIAB	
CC(C)N(Cc1cccs1)C(=O)Nc1ccc(F)cc1	20468872	XTHSXBWRHWMOHQ-UHFFFAOYSA-N	292.379	4.330	0	40	CIAB	
OC(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1	39249592	HRLJEADIACXJQZ-UHFFFAOYSA-N	296.316	4.249	0	40	CIAB	
CC(=O)c1ccc(OCCOc2ccccc2Cl)cc1	40159381	LRZXGPWVWRJHPM-UHFFFAOYSA-N	290.746	4.000	0	40	CIAB	
CCOC(=O)c1cc(C)c(OCc2ccccc2)c(C)c1	44200456	ZRRPEXONDHWJAE-UHFFFAOYSA-N	284.355	4.059	0	40	CIAB	
CC[C@H](NC(=O)Cc1cc(C)ccc1C)c1ccccc1	44900632	WIYZVVSLSIMPOT-SFHVURJKSA-N	281.399	4.113	0	40	CIAB	
Cc1ccc(F)c(NC(=S)Nc2cc(F)ccc2C)c1	65695510	ALNVQPYSZGJEER-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
NC(=O)c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1	70461240	GYERMRUWFOBRIO-UHFFFAOYSA-N	290.533	4.006	0	40	CIAB	
CCc1ccc(-c2nc3c(C)cc(C)cc3[nH]2)cc1	70462751	JFAGCPVXBYPZAE-UHFFFAOYSA-N	250.345	4.409	0	40	CIAB	
O=C(c1ccccc1)N1CCCC[C@@H]1c1ccc[nH]c1=S	72217097	WYZOXRFDWFVALM-OAHLLOKOSA-N	298.411	4.112	0	40	CIAB	
CCc1ccccc1NC(=O)c1cc2cccc(OC)c2o1	73901537	PGTWGQLIBWJKNX-UHFFFAOYSA-N	295.338	4.256	0	40	CIAB	
Cc1occc1CNCc1ccc(Cl)c2cccnc12	89540718	JCTYDSYRZWSKIV-UHFFFAOYSA-N	286.762	4.079	0	40	CIAB	
CC(C)c1ccc(-c2cc(-c3cccnc3)[nH]n2)cc1	95094750	MSOFQROWZVWEJO-UHFFFAOYSA-N	263.344	4.262	0	40	CIAB	
Cc1c(-c2ccc(Cl)cc2)nn(Cc2ccccc2)c1N	199750574	VHTFCVITPWJOIZ-UHFFFAOYSA-N	297.789	4.142	0	40	CIAB	
CC(C)C[C@@H](NC(=S)Nc1ccncc1)c1ccccc1	225496265	BSSOQSHITWGVPD-MRXNPFEDSA-N	299.443	4.155	0	40	CIAB	
CCc1cc(N)ccc1NC(=O)c1ccc(C(C)C)cc1	226317255	ICHIHSISTIQTJH-UHFFFAOYSA-N	282.387	4.207	0	40	CIAB	
CC[C@H](/C=C\[C@@H]1C(C)=CCCC1(C)C)OC(C)=O	299888809	YLDFUDZJFRBNRS-KMUBWGIJSA-N	250.382	4.267	0	40	CIAB	
CC(C)c1cccc(N(C)C(=O)c2occ3c2CCC3)c1	508458224	YOKUKEKFNXAVFQ-UHFFFAOYSA-N	283.371	4.168	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2cc(C)ccc2C)c1	385064	MKZHZBKGSMNZFD-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccnc1	559889	HTVASVMGHVMUPN-GQCTYLIASA-N	293.153	4.040	0	40	CIAB	
C[C@@H]1CCCN(C(=O)Nc2cccc3ccccc23)C1	778122	WIZSGEOIXDTQPY-CYBMUJFWSA-N	268.360	4.104	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)Nc1cc(C)cc(C)c1	3565935	ZUDZKGKJFDMGEJ-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
CC(C)c1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1	3887910	AYUSIJBBUDUBSY-UHFFFAOYSA-N	277.371	4.245	0	40	CIAB	
CCc1ccccc1NC(=O)Cn1c(C)cc2ccccc21	6225891	LYARWQRTGVCAKR-UHFFFAOYSA-N	292.382	4.151	0	40	CIAB	
Cc1ccc(Cn2c(C)c(C=O)c3ccccc32)cc1	6613658	UEBAIQJONCIGCA-UHFFFAOYSA-N	263.340	4.119	0	40	CIAB	
CSc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1	8761956	MCZSEUIWXZBDLO-UHFFFAOYSA-N	296.395	4.071	0	40	CIAB	
CCCCN1C(=O)C(C)=C(C)[C@@H]1SCc1ccccc1	8983894	HOGJFGKCPPCFCN-KRWDZBQOSA-N	289.444	4.225	0	40	CIAB	
CC[C@H](C)NC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1	13746351	YWYMWFKSDAGSCJ-QWHCGFSZSA-N	276.424	4.143	0	40	CIAB	
CCc1ccccc1NC(=O)[C@H](C)Oc1cccc(C)c1C	20483756	QMGRLWYWYIJLNJ-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
CSc1ccc([C@H](C)NC(=O)c2cccc(C)c2)cc1	27167974	RDJMLASUCAOGQY-ZDUSSCGKSA-N	285.412	4.208	0	40	CIAB	
CSc1ccccc1NC(=O)c1ccc(F)c(F)c1F	28210936	TVGBDQXXBFISJU-UHFFFAOYSA-N	297.301	4.078	0	40	CIAB	
C[C@H](NC(=O)c1ccc(F)cc1)c1ccc(Cl)s1	32039125	SYMWZJKKTKLPIB-QMMMGPOBSA-N	283.755	4.032	0	40	CIAB	
Clc1ccc(-c2cnc(-c3cccs3)[nH]2)cc1	34568423	RKCOMOAQGKVOTL-UHFFFAOYSA-N	260.749	4.459	0	40	CIAB	
Cc1ccc([S@@](=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1	39953610	NQICGNSARVCSGJ-CNVJLJKISA-N	294.460	4.495	0	40	CIAB	in-vitro
CC[C@@H](C)Nc1ncccc1[C@H]1CCCN1CC(C)C	72213399	ACSATDVVRYUGTA-GDBMZVCRSA-N	275.440	4.085	0	40	CIAB	
OCc1ccc2nc(-c3cccc(Cl)c3)sc2c1	73740289	PJTPCCPZBBHCJD-UHFFFAOYSA-N	275.760	4.109	0	40	CIAB	
CNc1cc(Cl)ccc1-c1cc2ccccc2oc1=O	216937786	JTPDJTMISNKGEN-UHFFFAOYSA-N	285.730	4.155	0	40	CIAB	
Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N[C@H](C)C(C)C)c1	225231495	TWSYKXQMZVCIAB-HUUCEWRRSA-N	291.435	4.046	0	40	CIAB	
Cc1cc(C)c(C(=O)Nc2c(C)cccc2C)cc1C	225638457	BHJYSPMUXLGTNO-UHFFFAOYSA-N	267.372	4.481	0	40	CIAB	
Cc1cc(C)c(C(=O)Nc2ccc(F)c(F)c2)cc1C	225644382	KBVSTMYXGCIQOS-UHFFFAOYSA-N	275.298	4.142	0	40	CIAB	
c1ccc2sc(CN3CCC[C@H]3c3ccncn3)cc2c1	257223989	DZVKRRSBDWMKOX-INIZCTEOSA-N	295.411	4.028	0	40	CIAB	
CCC[C@@H]1O[P@](=O)(Nc2ccccc2)OC[C@H]1CC	299814198	PNEHIGUDLJOJPP-UHYGZKCKSA-N	283.308	4.448	0	40	CIAB	
O=C(c1cccc(F)c1C(F)(F)F)C1CCCC1	575360639	KNORZNSVOLHRTO-UHFFFAOYSA-N	260.230	4.217	0	40	CIAB	
Cc1ccc2c(c1)C=C[C@H](C)N2C(=O)c1ccccc1	501425	QXZZEBHIHCLHLL-AWEZNQCLSA-N	263.340	4.057	0	40	CIAB	
Cc1ccc(CCC(=O)c2ccc(F)cc2)c(C)c1	2517491	ZCNNMPHAORRRQI-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
COc1cccc(CCNc2ccc(Cl)cc2)c1	2599284	PPHLQGSQVIAEOD-UHFFFAOYSA-N	261.752	4.003	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2ccc(Cl)cc2F)c1	3354552	LGJSKYLMKNATPU-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
Cc1ccccc1CSCC(=O)Nc1ccccc1C	3601199	HGILBFIXFRRZOK-UHFFFAOYSA-N	285.412	4.175	0	40	CIAB	
C[C@H](NC(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1	6343187	SINIZFNNYICREO-JTQLQIEISA-N	294.181	4.484	0	40	CIAB	
Cc1[nH]c2ccc(C(=O)Nc3ccccc3F)cc2c1C	7007355	KUHKYFZEPSKFGG-UHFFFAOYSA-N	282.318	4.176	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2cccc(C)c2C)cc1	10332967	VQWJVIGUNBINSU-UHFFFAOYSA-N	267.372	4.183	0	40	CIAB	
CCCCNc1nc(-c2ccc(OC)c(OC)c2)cs1	12993550	BBTDVKHYYKPXHB-UHFFFAOYSA-N	292.404	4.039	0	40	CIAB	
Nc1ccc2[nH]c(-c3cc(Cl)ccc3Cl)nc2c1	19807317	PWLVAIMYJLYMMO-UHFFFAOYSA-N	278.142	4.119	0	40	CIAB	
Cc1ccc(NCc2cccs2)c(Br)c1	19901572	OSDBUJGMGQQSFF-UHFFFAOYSA-N	282.206	4.431	0	40	CIAB	
c1ccc2cc(CNc3ccc4c(c3)OCO4)ccc2c1	19966162	LTHHYHLAIHUEEA-UHFFFAOYSA-N	277.323	4.181	0	40	CIAB	
Cc1cccc(NC(=O)c2ccccc2OC(C)C)c1C	20289674	YWWRJSSDSMONHV-UHFFFAOYSA-N	283.371	4.343	0	40	CIAB	
Cc1ccc(NC(=O)CCCc2nc3ccccc3o2)cc1	31809537	UVJBJGYEUGNPBA-UHFFFAOYSA-N	294.354	4.098	0	40	CIAB	
O=C1[C@@H]2CC=CC[C@@H]2C1(c1ccccc1)c1ccccc1	38337910	YJSGIVZKTOOYSL-MSOLQXFVSA-N	274.363	4.138	0	40	CIAB	
O=C(c1sccc1-c1ccccc1)N1CCCCCC1	40159841	WQXQOPKTRDWUMV-UHFFFAOYSA-N	285.412	4.431	0	40	CIAB	
Cc1ccncc1C(=O)c1ccc(Oc2ccccc2)cc1	45029008	SHHPVFNZHPEFGP-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
CC(C)CCOCCNCc1csc2ccccc12	49949231	OWLPVQOJUUAEGA-UHFFFAOYSA-N	277.433	4.054	0	40	CIAB	
CCCCN1CCCC[C@H]1c1ccc2[nH]ccc2c1	72221757	YRANYKOMDPMQSS-KRWDZBQOSA-N	256.393	4.495	0	40	CIAB	
CCC(C)(C)NCc1cc(Cl)ccc1Br	85219856	KLUQXVMQUHFZIL-UHFFFAOYSA-N	290.632	4.381	0	40	CIAB	
CC[C@@H](CSC(F)(F)F)NCc1ccc(Cl)cc1	95918360	JIXXYYXVPOPHSE-NSHDSACASA-N	297.773	4.461	0	40	CIAB	
CC1(C)[C@@H](c2ccccc2)[C@@H]2C(=O)[C@@H]3[C@H]2[C@]31c1ccccc1	104280650	BZNIPFYGQVUZJW-ZZAJSIFASA-N	288.390	4.193	0	40	CIAB	
CCOc1cc(CN[C@@H](C)CC)ccc1O[C@H](C)CC	225157666	FRPOAVSNAXPKFB-UONOGXRCSA-N	279.424	4.151	0	40	CIAB	
CC[C@@H](c1ccc(C)cc1)c1c(O)c2ccccc2oc1=O	255186944	ADWNYODUPTUQAJ-AWEZNQCLSA-N	294.350	4.349	0	40	CIAB	
CCn1c(SC(=O)c2cccs2)nc2ccccc21	408692094	DGLRMHUIJJDXIP-UHFFFAOYSA-N	288.397	4.050	0	40	CIAB	
CCC[C@H]1[C@@H](O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	1195041	YVHNHXUETQZHOA-ZGXWSNOMSA-N	295.426	4.240	0	40	CIAB	
Cc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1	2523991	BLEKCRCFNSMMED-UHFFFAOYSA-N	299.374	4.007	0	40	CIAB	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc2ccccc2c1	3337103	BKERWSVYVPWUJV-QWQRMKEZSA-N	281.399	4.394	0	40	CIAB	
C[C@@H]1CC2=C(C[C@H]1CNCCCN(C)C)C(C)(C)CCC2	3684545	YKGNLEQTTOPKRJ-WBVHZDCISA-N	292.511	4.081	0	40	CIAB	biogenic
C[C@H]1Cc2cc(O)ccc2[C@@H]2CC[C@@]3(C)C(=O)CC[C@H]3[C@H]12	4972673	JUAJXSMWFOFDFC-RSSPWDEJSA-N	284.399	4.063	0	40	CIAB	
CC(C)(C)COC(=O)N[C@@H]1CC[C@H]2CCCC[C@@H]2C1	5370998	GUOIVIBNHOYWDD-MGPQQGTHSA-N	267.413	4.118	0	40	CIAB	
Cc1nc2ccccc2c(C)c1CC(=O)Nc1ccccc1	7609382	CKCGNYIFWCVJFF-UHFFFAOYSA-N	290.366	4.033	0	40	CIAB	
O=C(NCc1ccc(Cl)cc1)C1(c2ccccc2)CCC1	9052683	KNEULLPBCAKJGI-UHFFFAOYSA-N	299.801	4.078	0	40	CIAB	
CCC(=O)Nc1ccc(C(=O)c2cc3ccccc3o2)cc1	14198224	CSCUHIJGIYPZEJ-UHFFFAOYSA-N	293.322	4.012	0	40	CIAB	
Cc1ccc(C(=O)OCc2coc(-c3ccccc3)n2)cc1	24278992	FXMQZIDNASXZLL-UHFFFAOYSA-N	293.322	4.007	0	40	CIAB	
CSc1nn(-c2ccccc2)c2c1CCc1ccccc1-2	26897242	JGSIAOZAXBWRFO-UHFFFAOYSA-N	292.407	4.360	0	40	CIAB	
O=C(Nc1ccccc1-c1ccccc1)OCC(F)(F)F	32628740	PHJJCPKKCDJLCJ-UHFFFAOYSA-N	295.260	4.464	0	40	CIAB	
Cc1ccc(C)c(C(=O)c2cccc(Br)c2)c1	36939934	JAXKTIZUIJRJIW-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
C[C@@H]1CCCC[C@@H]1Nc1cccc(N2CCCC2)c1	37775069	GIJMPJBWEKWGAX-PBHICJAKSA-N	258.409	4.277	0	40	CIAB	in-vitro
O=C(Nc1ccccc1)N1CCC[C@@H]1c1ccsc1	40527901	QBUHWZBAEJVELP-CQSZACIVSA-N	272.373	4.117	0	40	CIAB	
O=C1CCCC[C@@H]1Sc1nc(-c2ccccc2)cs1	48309403	VRZJBWFVHHNEDA-AWEZNQCLSA-N	289.425	4.414	0	40	CIAB	
O=C(Nc1cccc2cccnc12)NC1CCCCCC1	58426435	FKMAMZJJXLDGSI-UHFFFAOYSA-N	283.375	4.079	0	40	CIAB	
Cc1cc(C)c2[nH]c(-c3ccc(N)c(Cl)c3)nc2c1	70462798	VVISBJLDEATMGR-UHFFFAOYSA-N	271.751	4.082	0	40	CIAB	
Fc1cccc(Cl)c1OC(Cl)(Cl)Cl	95215423	HFNGPFKKFPCVOW-UHFFFAOYSA-N	263.910	4.186	0	40	CIAB	
ClC(Cl)(Cl)Oc1cccc(Br)c1	95215755	SQSYUBLSJXBQRO-UHFFFAOYSA-N	290.371	4.156	0	40	CIAB	
CC(=O)c1ccc(-c2cc(Cl)ccc2Cl)n1C	96306131	ZKJPEPYSDKMPAL-UHFFFAOYSA-N	268.143	4.202	0	40	CIAB	
O=C(NC1CCCCC1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2	100919579	YKCIKAMOWMSEJN-QJRTVWDNSA-N	295.854	4.013	0	40	CIAB	
Cc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)c2cccnc12	105636533	RMIXFSVFFPSKHI-SOUVJXGZSA-N	294.398	4.308	0	40	CIAB	
CC(C)C[C@@H](N)C1(c2ccc(Br)cc2)CCC1	260171849	RUAZTACNZLJUNA-CQSZACIVSA-N	296.252	4.244	0	40	CIAB	
Fc1c(Cl)cccc1-c1cncc(Br)c1	585673017	ZYDAXQJCCDBRME-UHFFFAOYSA-N	286.531	4.304	0	40	CIAB	
COc1ccccc1N[C@@H]1C[C@@H](C)Nc2c(C)cccc21	1477293	CMVPMAVSRLNZAF-CZUORRHYSA-N	282.387	4.361	0	40	CIAB	
CC(=O)OC1(CSc2ccccc2)CCCCC1	1570397	VJWVIADLHWBRMT-UHFFFAOYSA-N	264.390	4.045	0	40	CIAB	
CCCCCC(=O)NC(=S)Nc1ccccc1C(C)C	2145396	CRHMNLMQKGRAME-UHFFFAOYSA-N	292.448	4.203	0	40	CIAB	
O=C(Nc1cccc(Oc2ccccc2)c1)C1CCC1	2627686	BSBJLDWRRAZQHY-UHFFFAOYSA-N	267.328	4.218	0	40	CIAB	
O=C(O)c1ccccc1CSc1ccc(Cl)cc1	3307999	VXDSRJUJLVVCRA-UHFFFAOYSA-N	278.760	4.331	0	40	CIAB	
CCC(C)(C)NC(=O)Cc1ccc(-c2ccccc2)cc1	3433279	KYRIFCOVWUVFOK-UHFFFAOYSA-N	281.399	4.201	0	40	CIAB	
Cc1cccc(Nc2cc(C)nn2-c2ccccc2)c1	5637990	YDNUUPKCCAXPLG-UHFFFAOYSA-N	263.344	4.233	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2c(F)cccc2F)c(C)c1	7787190	FBMQVCBIWIGKEP-UHFFFAOYSA-N	275.298	4.142	0	40	CIAB	
O=C(CCC(=O)c1cccs1)Nc1ccccc1Cl	8286662	YTENCVJGGHZGNT-UHFFFAOYSA-N	293.775	4.003	0	40	CIAB	
Nc1cc(Cl)ccc1Oc1cccc(Cl)c1	8730375	MIVWWUTZJZOVJS-UHFFFAOYSA-N	254.116	4.368	0	40	CIAB	
CC(C)(C)C(=O)N1[C@H]2CC[C@@H]1CC(c1ccc(F)cc1)C2	12180969	PEVFKTKUGDHKLF-VHRNVKJDSA-N	289.394	4.109	0	40	CIAB	
Cc1ccccc1CSc1nc(-c2ccccc2C)n[nH]1	20195602	YUTAFDSTTPEUQY-UHFFFAOYSA-N	295.411	4.381	0	40	CIAB	
Nc1ccc2nc(-c3ccc(Cl)cc3Cl)oc2c1	20423988	XHAQFXXGAXGFPD-UHFFFAOYSA-N	279.126	4.384	0	40	CIAB	
CC[C@@H](NC(=O)[C@H](C)Oc1ccc(C)cc1)c1ccccc1	36562675	MZCCJLGDNFLGJY-MAUKXSAKSA-N	297.398	4.030	0	40	CIAB	
CC[C@H](C(=O)c1cc(F)ccc1F)c1ccccc1	36940230	GALQGMGGFYULCZ-ZDUSSCGKSA-N	260.283	4.341	0	40	CIAB	
C[C@H](NC(=O)C[C@H]1C=CCC1)c1cccc(C(F)(F)F)c1	39978505	LUKZKUNVBJKIBE-RYUDHWBXSA-N	297.320	4.239	0	40	CIAB	
O[C@H](c1ccc(Oc2ccccc2)cc1)c1ccoc1	40245252	RBQQNXSFBLANHZ-QGZVFWFLSA-N	266.296	4.154	0	40	CIAB	
CC[C@H](C)c1ccc(OC[C@@H]2CCCNC2)c(Cl)c1	42775064	LRLSKFFTAWXGSJ-QWHCGFSZSA-N	281.827	4.232	0	40	CIAB	
Cc1cccc(C)c1NC(=O)Nc1cccc(F)c1C	51354495	HVZLDTIAFTVQNC-UHFFFAOYSA-N	272.323	4.395	0	40	CIAB	
Clc1ccccc1[C@@H]1NCc2ccccc2-n2cccc21	55211532	FKCSRQZNFKVXFD-SFHVURJKSA-N	294.785	4.323	0	40	CIAB	
Cc1cc(N)cc2nc(-c3ccc(Cl)cc3)oc12	62538270	KJSRMSZCASWLSB-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
C[C@@H]1CC(C)(C)O[C@H](c2ccc(Br)cc2)O1	62720630	SEXWVOHXTNRVCG-BXKDBHETSA-N	285.181	4.052	0	40	CIAB	
Cc1cc(NC(=S)Nc2cc(F)ccc2F)ccc1F	71326136	SHUTZLGIOZZHJW-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)n2)cc1C	71978318	ZYXYKYYZIXGNLN-UHFFFAOYSA-N	293.345	4.149	0	40	CIAB	
COc1ccc([C@H](C)NC[C@@H]2C[C@@H]2c2ccccc2)cc1F	89904690	SKVZOZOOTZKTAW-RRQGHBQHSA-N	299.389	4.289	0	40	CIAB	
CC1=C[C@H](C)[C@H]([C@@H]2O[C@@H](C)CC(C)(C)O2)[C@H](C)C1	101138391	LLZPBVFDZAVNIP-AIEDFZFUSA-N	252.398	4.155	0	40	CIAB	
Cc1cc(C)c(C(=O)C(Cl)(Cl)Cl)c(C)c1	167791409	FOSQWEKGXUBFLD-UHFFFAOYSA-N	265.567	4.165	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)[C@H](C)Oc1ccc(C)cc1	224268615	NNKSYAAZKKLFTM-HOTGVXAUSA-N	291.435	4.095	0	40	CIAB	
CC[C@@H](Oc1cccc2ccccc12)C(=O)N[C@@H](C)C(C)C	225217339	OSKPAIHDLUKDFE-WMLDXEAASA-N	299.414	4.158	0	40	CIAB	
CC(C)Oc1ccccc1[C@@H]1CC(=O)c2ccccc2N1	252493470	NCYKOAFMNAOKFL-INIZCTEOSA-N	281.355	4.213	0	40	CIAB	
O=C(/C=C/c1ccccc1)c1cc(Br)cs1	382713054	IGBSUUNVWCNXHA-VOTSOKGWSA-N	293.185	4.407	0	40	CIAB	
C[C@H](Cc1csc2ccccc12)NC(=O)[C@H]1CC=CCC1	575606760	RUXFGZNZXTZVPC-KGLIPLIRSA-N	299.439	4.305	0	40	CIAB	
Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1	19642	DRFGKQLPMWOHTF-UHFFFAOYSA-N	260.749	4.199	0	40	CIAB	
Cc1ccc(C(=O)Nc2nc3c(C)cccc3s2)cc1	253354	KXXGDIFWJGNFOO-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
CCc1ccc(C(=O)Nc2cccc(SC)c2)cc1	3548799	LEWOJIZYPWUHQD-UHFFFAOYSA-N	271.385	4.223	0	40	CIAB	
Nc1ccc(C(=O)n2c3ccccc3c3ccccc32)cc1	4420953	RDVKOJMUJGOOAB-UHFFFAOYSA-N	286.334	4.065	0	40	CIAB	
C[C@H](NC(=O)c1cc2c(s1)CCCC2)c1ccccc1	5171650	DAAJZUBKPZNCFP-LBPRGKRZSA-N	285.412	4.118	0	40	CIAB	
Clc1cccc(Cl)c1CNC1CCCCC1	5995936	AZTYQGDVBIQDRW-UHFFFAOYSA-N	258.192	4.416	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1ccc(F)cc1F	6152518	CKYRPNMOWADNPF-UHFFFAOYSA-N	275.298	4.088	0	40	CIAB	
Cc1cccc(NCc2cc3cc(C)c(C)cc3[nH]c2=O)c1	12493365	KVGOXQFTULVNER-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
S=C(Nc1cccc(Cl)c1)NC1CCCCCC1	13818398	ZJNHTKZLOVCOQZ-UHFFFAOYSA-N	282.840	4.349	0	40	CIAB	
CC(C)(C)[C@@H]1CCc2sc(-c3nnc(S)o3)cc2C1	14093429	ZMWOXKQOHSLHPH-SECBINFHSA-N	294.445	4.238	0	40	CIAB	
CC[C@H](C)[C@@H](C(=O)NCc1ccc(C)cc1)c1ccccc1	14169067	UBLPKAMVSNJIEX-QFBILLFUSA-N	295.426	4.441	0	40	CIAB	
CCOc1ccc(C(=O)NC[C@H](CC)c2ccccc2)cc1	14184402	RWPCUCZVAJCUAZ-HNNXBMFYSA-N	297.398	4.009	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1cc(N)ccc1Cl	19477700	MJLHFOGGRBXKNN-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Cc1ccc(S[C@H](C)C(=O)N(C)C2CCCCC2)cc1	20048509	QYLHSKXAGSQZKE-CQSZACIVSA-N	291.460	4.267	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2ccccc2Cl)c(C)c1	30755097	PAONHTJMQHBAGE-ZDUSSCGKSA-N	287.790	4.448	0	40	CIAB	
O=Cc1ccc(Oc2ccc(Cl)c(Cl)c2)o1	72228397	MRQQJYWTJVGDLK-UHFFFAOYSA-N	257.072	4.191	0	40	CIAB	
COCc1ccc(-c2ccc(Br)cc2)cc1	95740169	JEKDQUGCTMZCMU-UHFFFAOYSA-N	277.161	4.263	0	40	CIAB	
FC(F)(F)c1cc(Cl)nc(-c2cccc(Cl)c2)n1	96032931	NXOGVVLINREEFV-UHFFFAOYSA-N	293.075	4.469	0	40	CIAB	
CCCOc1ccc(C)cc1-c1ccc(C(=O)O)c(CC)n1	585264980	AFHAICXKVIZEEW-UHFFFAOYSA-N	299.370	4.106	0	40	CIAB	
c1ccc2c(-c3csc(-c4ccncc4)n3)c[nH]c2c1	103917	DQLDIESPWIFJFQ-UHFFFAOYSA-N	277.352	4.353	0	40	CIAB	
Clc1nnc(-c2ccccc2)cc1-c1ccccc1	162845	LLNKQEGLWGATPC-UHFFFAOYSA-N	266.731	4.464	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)c1ccc(OC)cc1	569072	BQIRRFZDKQUZHC-ZDUSSCGKSA-N	283.371	4.461	0	40	CIAB	
O=c1cc(-c2ccccc2)cc(/C=C/c2ccccc2)[nH]1	4649667	HVBKLXMQFARBNF-VAWYXSNFSA-N	273.335	4.212	0	40	CIAB	
CC(C)[C@H]1CC[C@@H](C)c2c(-c3ccccc3O)n[nH]c21	4649923	ATCWXXQVMNFGJE-VXGBXAGGSA-N	270.376	4.419	0	40	CIAB	
O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1	6715313	YCNUSBREZUWZEV-UHFFFAOYSA-N	282.130	4.032	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)Cn1ccc2ccccc21	6755372	ZULPXXBTRPAZAO-UHFFFAOYSA-N	298.773	4.242	0	40	CIAB	
Clc1ccc2c(Oc3ccc4c(c3)OCO4)ccnc2c1	12517042	UUDHNZIGXYIPNR-UHFFFAOYSA-N	299.713	4.409	0	40	CIAB	
c1ccc2c(-c3nccc4ccccc34)nccc2c1	13234971	MVVRNAUFPUDQIB-UHFFFAOYSA-N	256.308	4.450	0	40	CIAB	
COc1cccc(NC(=O)c2cc3cccc(C)c3o2)c1	41306978	VMNJABYZGIDLTJ-UHFFFAOYSA-N	281.311	4.002	0	40	CIAB	
Cc1noc(C)c1CN(Cc1cccc(Cl)c1)C(C)C	47959273	DPDSKAAMSCOLMB-UHFFFAOYSA-N	292.810	4.355	0	40	CIAB	
Nc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1	71456253	VQZHILQXIMVRCH-UHFFFAOYSA-N	273.335	4.167	0	40	CIAB	
CCCCNc1ncccc1[C@H]1CCCCN1C(C)C	72213619	AJXMFGKOLOCKJV-MRXNPFEDSA-N	275.440	4.229	0	40	CIAB	
CC[C@H](COC)N[C@H](c1ccc(F)cc1F)C(C)(C)C	97017313	DMPLLIQINSAYDM-IUODEOHRSA-N	285.378	4.067	0	40	CIAB	
CC[C@@H](C(=O)c1c(F)cccc1F)c1ccccc1	165637573	PYNYAAAREUMDLG-GFCCVEGCSA-N	260.283	4.341	0	40	CIAB	
c1ccc([C@@H]2N[C@@H]3CCCC[C@H]3Nc3ccccc32)cc1	255189596	QYIKVXFZSNMBBZ-QRVBRYPASA-N	278.399	4.102	0	40	CIAB	
CCc1cc(C(=O)CCCCCl)ccc1Cl	382728168	RXLUWHJFOWOZMO-UHFFFAOYSA-N	259.176	4.494	0	40	CIAB	
Cc1cc(C)c(C)c(C(=O)COc2ccccc2)c1C	575243223	ZXIRKGDELDKSMN-UHFFFAOYSA-N	268.356	4.182	0	40	CIAB	
CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC[C@@H]2CC(=O)O	585656369	MRQPPUYPIALNIR-NSHDSACASA-N	290.403	4.232	0	40	CIAB	
O=C1C[C@H](c2ccccc2)Oc2c(Cl)cccc21	57878	XQROCKZRCAVBQI-CQSZACIVSA-N	258.704	4.047	0	40	CIAB	biogenic
c1ccc(Sc2ccc(-c3csnn3)cc2)cc1	1383128	ZAUCVPVPOMQVNP-UHFFFAOYSA-N	270.382	4.356	0	40	CIAB	
Nc1cccc(-c2nc(-c3ccccc3)cs2)c1	1397305	PPBSCESYWWRRAX-UHFFFAOYSA-N	252.342	4.059	0	40	CIAB	
CC[C@H](C)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1	1469227	LMKGOJVQYYFBPU-AWEZNQCLSA-N	297.398	4.390	0	40	CIAB	
CO[C@@]1(C)c2ccccc2[C@](C)(OC)c2cc(C)ccc21	1661371	VBECEVIVQHDFRJ-OALUTQOASA-N	282.383	4.128	0	40	CIAB	
CCCCN(CCCC)C(=O)CSCc1ccccc1	2734024	YEHPRDUHDSRLBH-UHFFFAOYSA-N	293.476	4.349	0	40	CIAB	
CCOc1ccc(NC(=S)N2CCCC[C@@H]2CC)cc1	3257435	DKFZHWUHUFEYDH-AWEZNQCLSA-N	292.448	4.047	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)N(CC(C)C)CC(C)C	5384247	NZODPPVOHRWTRF-UHFFFAOYSA-N	297.826	4.103	0	40	CIAB	
COc1ccc(C)c(NC(=O)Nc2cccc(Cl)c2)c1	6923970	BKRKKHUCCSJTOM-UHFFFAOYSA-N	290.750	4.301	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)Cc1ccc2ccccc2c1	6981439	YQCVEQFSJYZMFE-UHFFFAOYSA-N	293.341	4.469	0	40	CIAB	
Fc1ccccc1-c1ccc(CNCc2ccccc2)o1	7524274	YTICDYBMIQDYFS-UHFFFAOYSA-N	281.330	4.376	0	40	CIAB	
Nc1sc2ccccc2c(=O)c1-c1cccc(Cl)c1	11765038	BXQZBYPHOUZBIU-UHFFFAOYSA-N	287.771	4.164	0	40	CIAB	
Cc1ccc2[nH]c(=O)c(CNc3c(C)cccc3C)cc2c1	12492453	NDOWAZBOQAMIFL-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
CCOc1ccc(C(=O)Nc2ccc(C)cc2C)cc1C	13582255	HBMZLYXIKNTMES-UHFFFAOYSA-N	283.371	4.263	0	40	CIAB	
C[C@@H](Sc1ccccc1)C(=O)N1CCCc2ccccc21	13670279	ZWBUDLPFWMLRPN-CQSZACIVSA-N	297.423	4.147	0	40	CIAB	
Clc1ccc(Cn2ncc3ccccc32)c(Cl)c1	15413762	MFDFIORYRFXGIN-UHFFFAOYSA-N	277.154	4.391	0	40	CIAB	
Nc1ccc(Cl)c(-c2nc3cccc(Cl)c3[nH]2)c1	20156640	XOXKZVXOXOGHGF-UHFFFAOYSA-N	278.142	4.119	0	40	CIAB	
CCN(C(=O)c1ccc(Oc2ccccc2)cc1)C1CCC1	78824974	NNESTJJATCZZAD-UHFFFAOYSA-N	295.382	4.494	0	40	CIAB	
CCCC1CC(COc2ncccc2Br)C1	95093877	UVFTVISAUMBRSP-UHFFFAOYSA-N	284.197	4.049	0	40	CIAB	
CCc1ccc2nc(NC(=O)[C@H]3C[C@H]4C=C[C@H]3C4)sc2c1	102077281	MANQBDKAYVJVBR-AVGNSLFASA-N	298.411	4.009	0	40	CIAB	
Cc1cc(C(=O)Cc2cccs2)ccc1Br	132075568	BAADXAVCINKGSO-UHFFFAOYSA-N	295.201	4.244	0	40	CIAB	
CCCc1ccc(C(=O)C(Cl)(Cl)Cl)cc1	212728118	GMVUQXKUDVCYKI-UHFFFAOYSA-N	265.567	4.192	0	40	CIAB	
Cc1cccc2c1N([C@H](C(=O)O)C(C)C)C(C)(C)C[C@@H]2C	260622197	RTMFNFDMWOZESM-ZFWWWQNUSA-N	289.419	4.196	0	40	CIAB	
O=C(/C=C/c1ccccc1Cl)NC1CCCCCC1	579533	JARHFHYJJPPWEE-VAWYXSNFSA-N	277.795	4.192	0	40	CIAB	
Cc1nc(SCC(C)C)c2c3c(sc2n1)CCC3	5854147	PBPNLIHTXVBRDS-UHFFFAOYSA-N	278.446	4.237	0	40	CIAB	
Cc1ccc(CNc2ncnc3c2oc2ccccc23)cc1	6561045	SMBPMGNRXDZQMW-UHFFFAOYSA-N	289.338	4.297	0	40	CIAB	
C[C@@H]1C[C@H]1C(=O)Nc1ccccc1Oc1ccccc1	8328804	NVGYDXXGTQQFAY-TZMCWYRMSA-N	267.328	4.073	0	40	CIAB	
CC[C@H]1CCCCN1c1ccc(N)cc1C(F)(F)F	8701205	XGXGFWHGBYYPTG-NSHDSACASA-N	272.314	4.057	0	40	CIAB	
C[C@H]1C[C@@H](C)CN(C(=O)c2c(Cl)cccc2Cl)C1	13615641	VDYUXIBSZHLPRP-AOOOYVTPSA-N	286.202	4.112	0	40	CIAB	
CC(=O)Nc1cc(-c2nc3ccc(C)cc3o2)ccc1C	14257959	HZEHAGHBIRBRCO-UHFFFAOYSA-N	280.327	4.070	0	40	CIAB	
COc1ccc(Cl)cc1[C@H](N)c1ccc(Cl)cc1	19804104	LHSLUYCWMCZCTQ-CQSZACIVSA-N	282.170	4.050	0	40	CIAB	
CC[C@H](C)c1c(Cl)nc(SC)nc1Cl	19926753	AGOYHFDNYMNBFL-YFKPBYRVSA-N	251.182	4.019	0	40	CIAB	
C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(C)C	33954950	KVUKDCFEXVWYBN-JDXPBYPHSA-N	273.420	4.340	0	40	CIAB	in-vitro
Fc1ccc(CN(Cc2cccs2)C2CC2)cc1	40005480	AEFVHLLFHCLMLD-UHFFFAOYSA-N	261.365	4.052	0	40	CIAB	
COc1ccc(CNc2cccc(C)c2)cc1Cl	57548900	FGBLNNLKFYRWFS-UHFFFAOYSA-N	261.752	4.269	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(F)c(C)c2)c(F)c1	71760569	HJXOQXOXMHLONY-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CCOC(=O)[C@@H](Sc1ccc(F)cc1)c1ccccc1	71806092	PKMPJEXYOCOVDZ-HNNXBMFYSA-N	290.359	4.222	0	40	CIAB	
OCc1ccc2nc(-c3ccc(Cl)cc3)sc2c1	73740303	UDDDGARIEQTDFZ-UHFFFAOYSA-N	275.760	4.109	0	40	CIAB	
Cc1csc(-c2csc(Nc3ccccn3)n2)c1	96124460	BKQGDAMNCDHKPP-UHFFFAOYSA-N	273.386	4.319	0	40	CIAB	
Cc1ccc(CN[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)s1	103465931	PKKNCFQHEHWILZ-BJJXKVORSA-N	263.450	4.361	0	40	CIAB	
CCCCCCOc1c(Cl)cc(CO)cc1OCC	408539239	GFLCFMBADALHBH-UHFFFAOYSA-N	286.799	4.190	0	40	CIAB	
CC(C)NC(=O)c1ccc(CSCc2ccccc2)cc1	408779250	CKOKIKJPQWZWIB-UHFFFAOYSA-N	299.439	4.258	0	40	CIAB	
CCCCOc1ccc2ccccc2c1/C=C\[N+](=O)[O-]	409008557	XVUQALWLSDMBAR-KHPPLWFESA-N	271.316	4.266	0	40	CIAB	
Cc1c(-c2ccc(O)cc2)c(=O)oc2ccc(Cl)cc12	57896	YOYOHZSEUALNOY-UHFFFAOYSA-N	286.714	4.127	0	40	CIAB	biogenic
Clc1ccc(-c2nc(-c3cccs3)no2)cc1	118396	WMIKQINPCDTGNR-UHFFFAOYSA-N	262.721	4.119	0	40	CIAB	
Cc1nc2c(C(F)(F)F)cccc2c2c1CCS2	1384406	NANQLWDUWSXNND-UHFFFAOYSA-N	269.291	4.210	0	40	CIAB	
COc1cc(/C=C2\C=Cc3ccccc32)cc(OC)c1OC	1556089	VUWQTQJXINKVKM-XNTDXEJSSA-N	294.350	4.280	0	40	CIAB	
C/C=C/O[C@@H](Cn1c2ccccc2c2ccccc21)OC	2087338	XKWHJYDCBYSFAX-BCGBRVOHSA-N	281.355	4.317	0	40	CIAB	biogenic
Cc1oc(-c2ccccc2)cc1C(=O)NCc1ccccc1	3166069	FSNPKWADKSKARD-UHFFFAOYSA-N	291.350	4.185	0	40	CIAB	
O=S(=O)(c1ccccc1)c1ccc(-c2ccccc2)cc1	3388373	WQYRVODPTGAPIC-UHFFFAOYSA-N	294.375	4.186	0	40	CIAB	
C1C2CC3CC1CC(C2)C3NC12CC3CC(CC(C3)C1)C2	4616184	OSTSHOUBNPOTLW-UHFFFAOYSA-N	285.475	4.370	0	40	CIAB	
C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1N=O	4794775	RWKOJNGGTGPTAK-DOMZBBRYSA-N	267.332	4.120	0	40	CIAB	
CC(C)c1ccccc1NC(=O)c1cccnc1Cl	5761684	OCUKHFMCVBCCFV-UHFFFAOYSA-N	274.751	4.111	0	40	CIAB	
C[C@H]1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)C1	8298319	QFCDOITYSHZQCJ-VIFPVBQESA-N	287.190	4.257	0	40	CIAB	
CSc1ccc(NC(=O)c2ccc(C)s2)cc1	9994290	XHQOHKZNQQNNAD-UHFFFAOYSA-N	263.387	4.031	0	40	CIAB	
Cc1ccc(C)c(CC(=O)Nc2ccc(Cl)cc2)c1	10700981	HJVGECGBWUZSKR-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
Cc1ccc(NC(=O)NCc2ccccc2Cl)cc1F	13320191	NWGJERNNSXFADP-UHFFFAOYSA-N	292.741	4.109	0	40	CIAB	
Cc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1F	13320206	OTKWGJDJWXTYAC-LBPRGKRZSA-N	272.323	4.017	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccsc2)c(Cl)c1	14120181	XNZJVPNBRNURGM-UHFFFAOYSA-N	265.765	4.271	0	40	CIAB	
CC(C)CCC(=O)Nc1ccc(-c2nccs2)cc1	14576136	RTWSXXXJEYZLOK-UHFFFAOYSA-N	274.389	4.185	0	40	CIAB	
CCn1ncc2c(C(F)(F)F)cc(-c3ccccc3)nc21	20615861	WRQYBBVMIQQNHU-UHFFFAOYSA-N	291.276	4.137	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2cccc3cccnc23)cc1	23075017	UUBZPZZKQKLRBE-UHFFFAOYSA-N	290.366	4.115	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)N1CCC[C@H]1c1ccc[nH]1	40554365	BLPZDBOAPKXZLO-AWEZNQCLSA-N	289.766	4.037	0	40	CIAB	
CC[C@@H](C)Nc1ncccc1[C@H]1CCCCN1CC(C)C	72213433	XOAVLONQJKSDTM-NVXWUHKLSA-N	289.467	4.475	0	40	CIAB	
CCCCc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1	95916130	BXQTVLAMMGUHJG-UHFFFAOYSA-N	298.382	4.277	0	40	CIAB	
CSc1cc(-c2ccco2)oc1C(=O)c1ccco1	344312	IEWHXGSVEBQZLY-UHFFFAOYSA-N	274.297	4.086	0	40	CIAB	
CCN1CCC(=C(c2ccccc2)c2ccccc2)C1	1482148	BJUHVJHOJBHLJS-UHFFFAOYSA-N	263.384	4.214	0	40	CIAB	in-man
Clc1cc(OC23CC4CC(CC(C4)C2)C3)nc(Cl)n1	5822431	PNHPNPKBSSATBM-UHFFFAOYSA-N	299.201	4.131	0	40	CIAB	
c1coc(-c2cc(COc3ccc4c(c3)CCC4)no2)c1	8222425	KFLPZWZPMMUJBG-UHFFFAOYSA-N	281.311	4.002	0	40	CIAB	
Cc1ccc(NCc2cc3c(C)ccc(C)c3[nH]c2=O)cc1	12493059	LGDSAQUDXMXSAN-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
Cc1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c2ccccc2n1	12870345	BRNOYXMDJHSFEV-SUYBPPKGSA-N	296.414	4.098	0	40	CIAB	
CC(C)c1ccc(C(=O)N[C@H](C)c2cccs2)cc1	14602885	BAAQMNIXAAUGCK-GFCCVEGCSA-N	273.401	4.363	0	40	CIAB	
Cc1cc(C)c(NC(=O)C[C@H]2C=CCC2)c(Cl)c1	14633473	IAXAVXKVXSYUGH-LBPRGKRZSA-N	263.768	4.252	0	40	CIAB	
CC(C)[C@@H](C)N[C@@H](C)c1ccc(Br)cc1	20523303	ZLDFRHYSKSVRAJ-MNOVXSKESA-N	270.214	4.144	0	40	CIAB	
CCN(c1ccc(N)cc1Cl)C1CCCCC1	20557724	IZQFYUNQOKROSK-UHFFFAOYSA-N	252.789	4.081	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)c1ccc(F)c(F)c1F	28210588	CXWYWCNYBSGLEK-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
Cc1ccc(OC(=O)c2nc(-c3ccco3)sc2C)cc1	36732737	JZJNRKOICLTGQR-UHFFFAOYSA-N	299.351	4.239	0	40	CIAB	
Cc1ccc2nc(-c3cc(N)ccc3Cl)oc2c1C	40541608	RYJTXOLUPXBRDB-UHFFFAOYSA-N	272.735	4.347	0	40	CIAB	
C[C@H]1C(=O)C[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1	54957094	DZCQBSKDIIAQHT-UCLAIMLFSA-N	279.383	4.010	0	40	CIAB	
CSc1ccc([C@@H]2CCCN2Cc2ccccc2)cn1	72216870	CVYZPFNSFYUIQC-INIZCTEOSA-N	284.428	4.141	0	40	CIAB	
CC(C)n1c(CN(C)C2CCCCC2)nc2ccccc21	76556428	REDNBFGTECLWPH-UHFFFAOYSA-N	285.435	4.382	0	40	CIAB	
O=C(O)[C@@](F)(c1ccc(-c2ccccc2)cc1)C(F)(F)F	98174823	FHIIMGGYGULYQP-AWEZNQCLSA-N	298.235	4.165	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](Sc1ccccc1)C2=O	222043823	BIELMGJZFZYMNU-NOLJZWGESA-N	260.402	4.173	0	40	CIAB	
Nc1cccc(-c2cnc(-c3cccc(Cl)c3)o2)c1	226102834	BUNSJQFVTJHCKW-UHFFFAOYSA-N	270.719	4.244	0	40	CIAB	
Cc1cc(C)c(C)c(C(=O)C(F)(F)C(F)(F)F)c1C	235750269	GSHQCLJOJGXHEF-UHFFFAOYSA-N	280.236	4.301	0	40	CIAB	
CCOc1ccc(CNc2ccccc2C)cc1OCC	236975727	VJYVTIFLIMGHOJ-UHFFFAOYSA-N	285.387	4.405	0	40	CIAB	
O=C(c1ccc(F)cc1C(F)(F)F)C1CCCC1	382723922	OZORXTDNLJYEPP-UHFFFAOYSA-N	260.230	4.217	0	40	CIAB	
O=C(c1ccc(Cl)cc1C(F)(F)F)C1CCC1	575360570	GKMCYBPYGSHATK-UHFFFAOYSA-N	262.658	4.342	0	40	CIAB	
Nc1ccc(-c2nc3ccc4ccccc4c3o2)cc1	543673	XJQNJRAYEHNHNW-UHFFFAOYSA-N	260.296	4.230	0	40	CIAB	
C[C@@H](C(=O)O)c1ccc2sc(-c3ccccc3)nc2c1	1567059	XCGOOGLJHMKVRE-SNVBAGLBSA-N	283.352	4.151	0	40	CIAB	
COc1ccc(CCC(=O)c2cccc(Cl)c2)cc1	2516557	HTYGQGTVJVGEBX-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
CCc1cccc(NC(=S)Nc2ccccc2F)c1	3346876	PAZYVBIIQAQRON-UHFFFAOYSA-N	274.364	4.197	0	40	CIAB	
Cc1cccc(NC(=S)N[C@H]2CCCc3ccccc32)c1	5571212	NSYGONGUWJBIRU-KRWDZBQOSA-N	296.439	4.359	0	40	CIAB	
CC(C)(C)NCc1ccccc1OCc1ccc(F)cc1	6882598	PVWTZCYVFCZWJH-UHFFFAOYSA-N	287.378	4.293	0	40	CIAB	
CC(C)C[C@H](NC(=O)Cc1ccccc1F)c1ccccc1	7037054	PBPBMCXGUOEUPB-SFHVURJKSA-N	299.389	4.272	0	40	CIAB	
Cn1c2c(c3ccccc31)CCN1C[C@H]3CCCC[C@H]3C[C@H]21	8616449	SNMPZBCEJSLAEK-QMTMVMCOSA-N	294.442	4.288	0	40	CIAB	
CC(C)(C)C(=O)Nc1ccc(C(F)(F)F)cc1Cl	9141812	DJQIOKDQMRNCEV-UHFFFAOYSA-N	279.689	4.343	0	40	CIAB	
CC(C)[C@H](NC(=O)[C@@H]1C[C@@H]1C)c1ccc(C(C)(C)C)cc1	19311765	AYLFSSIOHVUTTI-XKQJLSEDSA-N	287.447	4.453	0	40	CIAB	
O=C(O)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1	26543966	OVKRLGAPCFHBRR-UHFFFAOYSA-N	290.624	4.317	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)/C=C/c1cccnc1	30813370	LSTNKRMNHBLYHN-MDZDMXLPSA-N	280.371	4.165	0	40	CIAB	
O=C(O)c1ccc2oc3ccc(Br)cc3c2c1	40449039	NCPYLZWKXIRAEH-UHFFFAOYSA-N	291.100	4.047	0	40	CIAB	
O=C(O)[C@@H](c1cccc(C(F)(F)F)c1)C1CCCCC1	41462517	YVUISDYLYWHTPG-CYBMUJFWSA-N	286.293	4.454	0	40	CIAB	
Cc1cc(Cl)cc2sc(Br)nc12	44676015	SOSZTAZREIYPGV-UHFFFAOYSA-N	262.559	4.021	0	40	CIAB	
Cc1ccc(-n2nc(C)c3c(C)c(Cl)c(C)nc32)cc1	48512744	FCDBJMXMWOIVRF-UHFFFAOYSA-N	285.778	4.308	0	40	CIAB	
CC(C)OC(=O)/C=C/c1cccc(OCc2ccccc2)c1	62714415	OVMBIUWJPVNZSA-VAWYXSNFSA-N	296.366	4.230	0	40	CIAB	
O=Cc1ccc(OCC2CCCCC2)c(Br)c1	70136800	CUERKEIMXNLOAX-UHFFFAOYSA-N	297.192	4.221	0	40	CIAB	
O=C(CCCC1CCCCC1)N1CCCc2ncccc21	71794561	HJBOLHOTQZIEEL-UHFFFAOYSA-N	286.419	4.111	0	40	CIAB	
Oc1nc2c(Cl)ccc(Cl)c2cc1Br	95098195	GUBOPMUZQWGPAH-UHFFFAOYSA-N	292.947	4.010	0	40	CIAB	
C[C@]12C[C@H]3C(Cl)(Cl)[C@@]3(C)C[C@@H]1C2(Cl)Cl	100713894	RIRMAOGFIHWDND-YWIQKCBGSA-N	274.018	4.400	0	40	CIAB	
Fc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@@H](c1ccccc1)N2	103984159	FTARFUAQODEMLY-BMGDILEWSA-N	283.346	4.460	0	40	CIAB	
Cc1cc(Cl)c2[nH]c(-c3cc(N)ccc3Cl)nc2c1	216918446	ABNXBBMAAJUXEB-UHFFFAOYSA-N	292.169	4.427	0	40	CIAB	
CCCN1c2cc(C)c(C(=O)O)cc2C(C)=CC1(C)C	223793685	KEBCWZURJAFLML-UHFFFAOYSA-N	273.376	4.105	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)C[C@H]2C(=O)Oc1ccccc1	245240583	QGHVPPACUKWENT-JKIFEVAISA-N	258.361	4.054	0	40	CIAB	
O=C(c1ccc(C(F)(F)F)cc1C(F)(F)F)C1CC1	575361343	XYSIZKXQXVUOGI-UHFFFAOYSA-N	282.183	4.317	0	40	CIAB	
CCCC(=O)NC1CCC(CC2CCCCC2)CC1	1669319	WGBBJTLCPQDJOA-UHFFFAOYSA-N	265.441	4.432	0	40	CIAB	
CCC[C@@H](C(=O)c1ccccc1)c1cc(C)ccn1	1675501	FEVDUXFJXGLPRK-OAHLLOKOSA-N	253.345	4.157	0	40	CIAB	
Cc1cc(C)cc(CCC(=O)c2ccc(F)cc2F)c1	2517723	PVYRHUOOJKEYSB-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
ClC1(Cl)[C@H]2CCCC[C@H]3[C@H]([C@H]21)C3(Cl)Cl	2575327	BBPBENGIKVHXME-DKXJUACHSA-N	274.018	4.400	0	40	CIAB	
O=Cc1ccc(OC(=O)c2cc(Cl)ccc2Cl)cc1	3190885	FOWGRCHCBWFHKY-UHFFFAOYSA-N	295.121	4.025	0	40	CIAB	
CSCc1ccc(C(=O)NC2CCCCCC2)cc1	3428164	HMISGPYLIRVQAL-UHFFFAOYSA-N	277.433	4.002	0	40	CIAB	
C[C@H](CC(=O)[C@H]1[C@H](C)C=CCC1(C)C)NCc1ccccc1	5151617	QMLSZOCKIAJRPY-GPMSIDNRSA-N	299.458	4.362	0	40	CIAB	
CCOc1ccc(Nc2nc(C)nc3ccccc23)cc1	5797116	YIIGIBAOCUPZAH-UHFFFAOYSA-N	279.343	4.081	0	40	CIAB	
CSc1ccc(CN[C@@H](C)c2ccccc2)cc1	8534264	TWFSYXJZNZOKTI-ZDUSSCGKSA-N	257.402	4.259	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)/C=C/c1c(C)noc1C	9515274	CBSYQPGXZOSUPX-ZHACJKMWSA-N	298.386	4.068	0	40	CIAB	
C[C@H]1c2ccsc2CCN1C(=O)Nc1ccccc1F	10203825	PHHOUBMISMHZRO-JTQLQIEISA-N	290.363	4.038	0	40	CIAB	
CCc1ccc(CCC(=O)N2c3ccccc3C[C@H]2C)cc1	10449919	HGXDYUNDQJJHDN-OAHLLOKOSA-N	293.410	4.159	0	40	CIAB	
Cc1cccc(NCc2cc3ccc(C)c(C)c3[nH]c2=O)c1	12492914	YSRRBCSVAMOXLV-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
CC[C@@H](C)NC(=O)N[C@H](C)c1ccc(Cl)cc1Cl	13745648	BEJIVQNAMPXSSW-RKDXNWHRSA-N	289.206	4.152	0	40	CIAB	
Cc1ccc2cccc(NC(=O)c3cccc(Cl)c3)c2n1	15835276	NPUTWTMIXXEBEH-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
c1ccc([C@@H]2[C@@H](NCc3ccccn3)[C@@H]3CCCC[C@H]32)cc1	19373875	BNRPPXMGVYRABI-ZRNYENFQSA-N	292.426	4.144	0	40	CIAB	
Fc1cccc(COc2ccccc2Br)c1	19806513	BLFXPEWBWJSDGQ-UHFFFAOYSA-N	281.124	4.167	0	40	CIAB	
FC(F)(F)c1ccc(-c2cccc(-c3cc[nH]n3)c2)cn1	20568880	ULWFZAGHCKZLMQ-UHFFFAOYSA-N	289.260	4.158	0	40	CIAB	
Clc1ccccc1CNc1nc(-c2ccccc2)no1	21629565	NELOTXNBIZYESY-UHFFFAOYSA-N	285.734	4.002	0	40	CIAB	
CC[C@@H](NC(=O)[C@H](C)Oc1ccccc1)c1ccc(C)cc1	26208175	NXXUUANGMXIBPG-MAUKXSAKSA-N	297.398	4.030	0	40	CIAB	
CSc1ccc([C@H](C)NC(=O)c2ccccc2C)cc1	27168218	GVRXJEVGSDBTTQ-ZDUSSCGKSA-N	285.412	4.208	0	40	CIAB	
CC[C@H](NC(=O)CCc1ccccc1F)c1ccc(C)cc1	32522072	DQQWWGFSWHPQKI-SFHVURJKSA-N	299.389	4.334	0	40	CIAB	
Cc1ccc(CN[C@@H]2CCCc3occc32)cc1C	35273603	JZLSLRHANAMHNW-MRXNPFEDSA-N	255.361	4.064	0	40	CIAB	
Clc1ccc(Oc2cncc(Br)c2)cc1	44459912	WBVDIRRTMMAHKU-UHFFFAOYSA-N	284.540	4.290	0	40	CIAB	
Cc1ccc(-c2cnc(-c3ccccc3C(=O)O)o2)cc1	49557473	QHDXXCCWUXBCLN-UHFFFAOYSA-N	279.295	4.015	0	40	CIAB	
COc1ccc(/C=C/C(=O)NC(C)(C)CC(C)(C)C)cc1	59240784	RPOMYGZWRGGTJM-FMIVXFBMSA-N	289.419	4.039	0	40	CIAB	
C[C@H](Sc1nncs1)c1ccc(C(F)(F)F)cc1	69491767	QXKUQUFILOXQGA-ZETCQYMHSA-N	290.335	4.410	0	40	CIAB	
Brc1ccc2nc(-c3ccncc3)sc2c1	73638668	IHIXRUICFVELTD-UHFFFAOYSA-N	291.173	4.121	0	40	CIAB	
CCCCOCC1(c2ccc(Br)cc2)CC1	96515635	SVPZPQOZOOTIAX-UHFFFAOYSA-N	283.209	4.297	0	40	CIAB	
CC[C@@H](C)Oc1ccc2c(c1)c(CN)c(C)n2C(C)C	223757601	LCIJLNLDNGGIIZ-GFCCVEGCSA-N	274.408	4.167	0	40	CIAB	
Cc1ccc(NC(=S)NCCCc2cccc(C)c2)cc1	225390438	DQTDIHCFNCSOGQ-UHFFFAOYSA-N	298.455	4.223	0	40	CIAB	
Oc1cccc2c1CCC[C@H]2NCc1ccc2occc2c1	352708914	YODWQFOBZRLZHV-QGZVFWFLSA-N	293.366	4.306	0	40	CIAB	
CCc1cc(C(=O)C(C)(C)CCl)ccc1Cl	382708298	GCAYKUCUFWYPAU-UHFFFAOYSA-N	259.176	4.350	0	40	CIAB	
CCOC(=O)c1ccccc1C(=O)[C@@H](CC)c1ccccc1	575362048	XFDWEOCJJIKELA-HNNXBMFYSA-N	296.366	4.240	0	40	CIAB	
CC(=O)SCc1ccc(OCc2ccccc2)cc1	575414254	LIXWAEIXMMPSJF-UHFFFAOYSA-N	272.369	4.045	0	40	CIAB	
Clc1ccc2c(c1)[C@H]1CN(Cc3ccccc3)CC[C@@H]1N2	1423970	JOMOGEDBRWSELD-AEFFLSMTSA-N	298.817	4.124	0	40	CIAB	
CC(C)(C)CC(=O)c1ccc(Br)cc1	2514147	RMSYXFAVKLWJDS-UHFFFAOYSA-N	255.155	4.068	0	40	CIAB	
Cc1cccc(O[C@H](C)C(=O)Nc2c(C)cccc2C)c1	2762476	LXFVZPMDSYZGBM-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
C[C@@H]1CCC[C@H](n2c(=S)[nH]c3ccccc3c2=O)[C@@H]1C	3911649	CVVSRXDHFVSJEK-GYSYKLTISA-N	288.416	4.056	0	40	CIAB	
Cc1ccc([C@@H](CCN)c2ccc(OC(C)C)cc2)cc1	4040513	IMRSSWNBDQQXNH-LJQANCHMSA-N	283.415	4.263	0	40	CIAB	biogenic
CCCCCCSc1nc(-c2ccccc2)cc(=O)[nH]1	4438619	HFHMBKMEJDQTDD-UHFFFAOYSA-N	288.416	4.109	0	40	CIAB	
CCOc1cc(CNCC(C)C)ccc1OC1CCCC1	4657652	HKAYKRAYANPNMM-UHFFFAOYSA-N	291.435	4.152	0	40	CIAB	
Oc1ccccc1Nc1ncnc2sc3c(c12)CCCC3	5338267	WKWNQWQBHNZABY-UHFFFAOYSA-N	297.383	4.019	0	40	CIAB	
Cc1ccc(NC(=O)c2csc(-c3ccccc3)n2)cc1	8060452	NRDKTYKUMKKITF-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
Cc1ccc(F)c(NC(=O)CSc2ccc(F)cc2)c1	8370001	SFSMDEWRFRJZQW-UHFFFAOYSA-N	293.338	4.004	0	40	CIAB	
Brc1ccc(CNc2ccccc2)cc1	8701809	UFSVSYSCODIMCX-UHFFFAOYSA-N	262.150	4.061	0	40	CIAB	
O=C(Nc1ccc(-c2nccs2)cc1)c1cccs1	9913396	JSIVHVRJHULQBV-UHFFFAOYSA-N	286.381	4.124	0	40	CIAB	
c1ccc([C@H]2CCCN2c2ncnc3sccc23)cc1	14323630	LVURQBWIUXXHQP-CQSZACIVSA-N	281.384	4.033	0	40	CIAB	
CCSc1ccccc1NC(=O)c1ccccc1C	19934393	LXYLHLSXJJIUCO-UHFFFAOYSA-N	271.385	4.359	0	40	CIAB	
Cc1ccc(CC(=O)N[C@H](CC(C)C)c2ccccc2)cc1	20111327	SMYRCLDDVLXURN-LJQANCHMSA-N	295.426	4.441	0	40	CIAB	
CCC(CC)c1nc(-c2ccc(O)cc2O)cs1	28334155	ZOBRCWOCXKDHDO-UHFFFAOYSA-N	263.362	4.125	0	40	CIAB	
Cc1sc(C2CC2)nc1-c1ccc(F)c(F)c1	32808934	HEGJZAMSSSNPRH-UHFFFAOYSA-N	251.301	4.274	0	40	CIAB	
Cc1ccsc1CNc1ccccc1CN1CCCC1	37105605	YUSOBVVQOGUNHX-UHFFFAOYSA-N	286.444	4.264	0	40	CIAB	
C(=C1/CCCNC1)\c1ccc(OCc2ccccc2)cc1	38518572	HPTTUVOXZUMQQL-AQTBWJFISA-N	279.383	4.032	0	40	CIAB	
O=C(c1cc2ccccc2o1)N(Cc1ccsc1)C1CC1	44446532	QGJSQGAPMWEGRS-UHFFFAOYSA-N	297.379	4.299	0	40	CIAB	
Sc1ncccc1[C@H]1CCCCN1Cc1ccccc1	72217087	TUYGFYUSNIYPBS-MRXNPFEDSA-N	284.428	4.098	0	40	CIAB	
CCCCN1CCCC[C@H]1c1c(OC)cccc1OC	72221443	OSAIJRWAJJCLEH-AWEZNQCLSA-N	277.408	4.031	0	40	CIAB	
CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)C1CCCC1	72277196	GZDWJZOCIMEHGO-QZTJIDSGSA-N	285.431	4.361	0	40	CIAB	
COc1cccc(F)c1C(=O)c1cccc2ccccc12	88080003	DOGJIZWWKBTZON-UHFFFAOYSA-N	280.298	4.219	0	40	CIAB	
Cc1cs/c(=N/c2ccccc2)n1Cc1ccc(F)cc1	105367594	PTNBYGOOLBERMZ-HTXNQAPBSA-N	298.386	4.278	0	40	CIAB	
Cc1cc(C)c([C@@H](C)NC(=O)Cc2ccccc2F)cc1C	223504371	AUWVUHQLXAYTIZ-OAHLLOKOSA-N	299.389	4.171	0	40	CIAB	
CC(C)(C)c1ccc(CCC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1	408711494	OCKUCUIGCSXGPI-BQFCYCMXSA-N	299.458	4.222	0	40	CIAB	
O=C(O)c1cc(F)ccc1-c1csc(C(F)F)c1	575629365	SONPDWNAAUMPCG-UHFFFAOYSA-N	272.247	4.190	0	40	CIAB	
CCc1c(C(F)F)[nH]c2ccc(C(F)(F)F)cc2c1=O	685938504	WDLTUBXUCPOBTJ-UHFFFAOYSA-N	291.219	4.047	0	40	CIAB	
CCN(CC)c1ccc2cc(-c3ccccc3)c(=O)oc2c1	58023	PSJYODMHCCQXQB-UHFFFAOYSA-N	293.366	4.306	0	40	CIAB	biogenic,in-vitro
Fc1ccc(CSc2nnc(-c3ccccc3)o2)cc1	574214	XAONHJPZVGOACX-UHFFFAOYSA-N	286.331	4.168	0	40	CIAB	
CCCCCC(=O)Nc1ccc(Br)cc1F	2736987	PVVXKNOKPWTWMQ-UHFFFAOYSA-N	288.160	4.107	0	40	CIAB	
CCCCC(=O)Nc1cccc(NC(=O)c2ccccc2)c1	3152846	ZIAHNVWLMOCEIO-UHFFFAOYSA-N	296.370	4.068	0	40	CIAB	
CCCOc1ccc(C(=O)Nc2ccccc2C)cc1OC	3481469	HNXHLLYCKBPSQU-UHFFFAOYSA-N	299.370	4.045	0	40	CIAB	
CN(C)[C@H]1c2cc(Cl)ccc2-c2c(N)cc(Cl)cc21	4975124	GYVXPIQTGVJMHH-HNNXBMFYSA-N	293.197	4.207	0	40	CIAB	
Cc1ccc(-c2oc(-c3ccccc3O)nc2C)cc1	5546388	VCGUPTWRNPUUFJ-UHFFFAOYSA-N	265.312	4.331	0	40	CIAB	
Cc1cc(N/C=C\C(=O)c2cc(Cl)ccc2Cl)on1	6922299	JSTUKAZXSZXHIU-PLNGDYQASA-N	297.141	4.098	0	40	CIAB	
c1ccc2c(c1)CCCN2Cc1nc2ccccc2s1	7115035	UQNXYTVKUPSELG-UHFFFAOYSA-N	280.396	4.249	0	40	CIAB	
CCOc1cc(CNC2CCCCCCC2)ccc1OC	7523457	ZHNDDIXQWTYMSZ-UHFFFAOYSA-N	291.435	4.296	0	40	CIAB	
c1ccc(-c2ccc3c(c2)c2c4n3CCN=C4CCC2)cc1	13152599	WXPVMCVBNSRZQA-UHFFFAOYSA-N	286.378	4.447	0	40	CIAB	aggregator
Cc1[nH]c2ccccc2c1-c1csc(NC(=O)C(C)C)n1	14095820	DJDWEPQKTRIUNR-UHFFFAOYSA-N	299.399	4.194	0	40	CIAB	
C[C@@H]1CCCCN1c1ccc(NC(=O)c2ccccc2)cc1	14268930	ZEZTZTJROBLRBB-OAHLLOKOSA-N	294.398	4.318	0	40	CIAB	
C[C@@H]1C(=O)[C@H](C)[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	17141161	UGXYFKZVHUXJED-FDCRZUCXSA-N	293.410	4.256	0	40	CIAB	
CCc1c(C=O)c(C)n(-c2cc(C)ccc2C)c1C	22122187	TWVUZLXDNQHCOR-UHFFFAOYSA-N	255.361	4.086	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)N(C)c1ccccc1	28051428	RVVIPZGDFDJXQF-UHFFFAOYSA-N	290.750	4.017	0	40	CIAB	
Cc1ccc(-c2csc(-c3ccc(C(=O)O)cc3)n2)cc1	32647243	JRVAASDWDKQKQD-UHFFFAOYSA-N	295.363	4.484	0	40	CIAB	
CCCCCNC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1	40913145	VFEPWTCXRHVLBM-ZDUSSCGKSA-N	297.826	4.031	0	40	CIAB	
Cc1noc(C)c1CN(Cc1ccccc1)CC1CCC1	58392942	BSZZACNBISBDTF-UHFFFAOYSA-N	284.403	4.094	0	40	CIAB	
Cc1cc(NCC(C)(C)N2CCCCC2)c2ccccc2n1	89583094	HFNLPBAVYHJPBL-UHFFFAOYSA-N	297.446	4.220	0	40	CIAB	
CC(=O)O[C@]1(C)CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@H]3C	100779390	HQKQRXZEXPXXIG-VSICPBCXSA-N	264.409	4.181	0	40	CIAB	endogenous,in-man
Cc1ccc([C@@H](C)N[C@@H](C)c2ncc(C(C)(C)C)o2)o1	182585006	AOSMZAOBJFYQJY-NEPJUHHUSA-N	276.380	4.285	0	40	CIAB	
COc1ccc(CCCC(=O)Nc2ccccc2C)c(C)c1	408909168	GKWLMSYTKZVEIA-UHFFFAOYSA-N	297.398	4.273	0	40	CIAB	
Cc1ccc(-c2cn3c(c2C)-c2cccn2CC3)cc1	247823	JKRRBQPNJUTCHT-UHFFFAOYSA-N	262.356	4.254	0	40	CIAB	
Cc1sc(N)nc1-c1ccc(Oc2ccccc2)cc1	350024	DYSCCWAWXXKGND-UHFFFAOYSA-N	282.368	4.493	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)OCc1ccc(Cl)nc1	1401384	MAPLORUJTWHXNN-UHFFFAOYSA-N	297.141	4.137	0	40	CIAB	
CC(C)[C@@H]1O[C@@](C)(Cc2ccccc2)OCC1(C)C	1641668	WBIJJZBTLAXPEE-RDJZCZTQSA-N	262.393	4.043	0	40	CIAB	
CCC[C@H](C)NC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3	3406865	WNZIUUPWGDRSJX-STQMWFEESA-N	298.430	4.211	0	40	CIAB	
CC(=O)O[C@@]1(C)CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@H]3C	4023335	HQKQRXZEXPXXIG-OHYFQZGNSA-N	264.409	4.181	0	40	CIAB	
C[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)C(=O)CC[C@H]3[C@@H]21	4972671	JUAJXSMWFOFDFC-FTTBKBHNSA-N	284.399	4.063	0	40	CIAB	
CC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1Cl	5023058	IQFCAMGVIRNKJA-KRWDZBQOSA-N	298.773	4.038	0	40	CIAB	
Cc1nc(NC(C)C)c2oc3ccc(Cl)cc3c2n1	5156896	LUVAPYGTPPQFST-UHFFFAOYSA-N	275.739	4.158	0	40	CIAB	
Cc1cc(Br)ccc1NCc1cccs1	7278332	SGIOWQAHTWTIPV-UHFFFAOYSA-N	282.206	4.431	0	40	CIAB	
C(=C/c1ccccc1)\CSc1nc(-c2ccccc2)n[nH]1	7472381	YPYLRWVHTDKMAN-JXMROGBWSA-N	293.395	4.277	0	40	CIAB	
c1coc(-c2cc(CSc3nc4ccccc4o3)no2)c1	7883765	WJELKNBDQQUZNK-UHFFFAOYSA-N	298.323	4.368	0	40	CIAB	
CCC(=O)Nc1sccc1-c1nc2ccccc2s1	8737671	PBHADELBKCWWLT-UHFFFAOYSA-N	288.397	4.373	0	40	CIAB	
c1cncc(COc2ccc3oc4c(c3c2)CCCC4)c1	12374826	WYKKUDSMUHOVCD-UHFFFAOYSA-N	279.339	4.286	0	40	CIAB	
O=C(CCc1ccco1)Nc1cc(Cl)ccc1Cl	12890602	QICSUBZYURFHAF-UHFFFAOYSA-N	284.142	4.158	0	40	CIAB	
COc1ccc2c(c1)C[C@H](C)C1=C2CC[C@@]2(C)C(=O)CC=C12	16609718	BEFQTCFMLIYFTO-FKIZINRSSA-N	294.394	4.340	0	40	CIAB	
COc1ccc(COc2ccccc2Br)cc1	19806510	HPIYIXOSKKUUSG-UHFFFAOYSA-N	293.160	4.037	0	40	CIAB	
Fc1cccc(CNc2ccc(F)cc2Br)c1	20430626	QGVUZRQTNSBRIU-UHFFFAOYSA-N	298.130	4.339	0	40	CIAB	
O=C(CCCc1cccs1)Nc1cccc2cnccc12	21217225	WQUYMCIHHWEVDM-UHFFFAOYSA-N	296.395	4.258	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@@H]2CCc3ccccc32)c(C)c1	25008667	PCWTZJVQWDHAIT-LJQANCHMSA-N	293.410	4.040	0	40	CIAB	
Oc1ccc(CNC2c3ccccc3-c3ccccc32)cc1	32735880	JQUVKUIJEPDKTE-UHFFFAOYSA-N	287.362	4.252	0	40	CIAB	
CC(C)N(Cc1nc2ccccc2n1C(C)C)C(C)C	35167710	KGLZSGSRXFBRCU-UHFFFAOYSA-N	273.424	4.236	0	40	CIAB	
Nc1ccc(Cl)c(C(=O)Nc2ccc3ccccc3c2)c1	40309669	OCFFFLUCFFEJRJ-UHFFFAOYSA-N	296.757	4.328	0	40	CIAB	
CCCCCOc1ccc(C(=O)c2ccc(C)cn2)cc1	45028562	CVSUNUOTJWFKCP-UHFFFAOYSA-N	283.371	4.190	0	40	CIAB	
CCOc1ccc([C@H]2CCCN2C(=O)[C@H]2CC=CCC2)cc1	52975756	BHRPHDAKRCGKRN-FUHWJXTLSA-N	299.414	4.105	0	40	CIAB	
Cc1nnc([C@@H](C)S[C@H]2CCCc3ccccc32)o1	69870172	HGWWLFWIMBSYSZ-YGRLFVJLSA-N	274.389	4.250	0	40	CIAB	
CCCCCOc1cc(C(=O)CC)cc(F)c1F	95739921	NSSVGORBUZWEIC-UHFFFAOYSA-N	256.292	4.127	0	40	CIAB	
O=C(c1ccc(Cl)c(Cl)c1)C(F)(F)C(F)(F)F	95916650	YMEGOMIWQJLHJJ-UHFFFAOYSA-N	293.018	4.374	0	40	CIAB	
CN(C(=O)Oc1cccc2ccccc12)[Si](C)(C)C	195766740	SLCYRFLZSPSLSO-UHFFFAOYSA-N	273.408	4.105	0	40	CIAB	
Cc1ccc(Nc2ccc(C(=O)OC(C)C)cc2N)c(C)c1	225418265	OCZZNXXVTVTHCN-UHFFFAOYSA-N	298.386	4.194	0	40	CIAB	
CC[C@H](C)Oc1ccc(NC(=O)C(C)(C)C)cc1C	225592962	WHFLNCLQCOHMFD-LBPRGKRZSA-N	263.381	4.157	0	40	CIAB	
Cc1cc(-n2cccc2)ccc1N1CCCC[C@@H]1C	226275886	FEDBZAJLQUOGHQ-HNNXBMFYSA-N	254.377	4.165	0	40	CIAB	
FC(F)(F)c1ccnc(N2[C@H]3CC[C@H]2CC(=C2CC2)C3)c1	1776008953	SYEPGQJYEVOEIM-KBPBESRZSA-N	294.320	4.322	0	40	CIAB	
Cc1ccc(NC(=O)CSc2ccccc2)cc1Cl	365675	MIGTWPOZYAPNOP-UHFFFAOYSA-N	291.803	4.379	0	40	CIAB	
Cc1ccccc1Nc1nc(-c2ccccn2)cs1	613414	MJYCMKNVXQUMPE-UHFFFAOYSA-N	267.357	4.257	0	40	CIAB	
O=C(NC1CCCCCCC1)c1cccc(Cl)c1	1398406	JQICCHSWTFUHFF-UHFFFAOYSA-N	265.784	4.183	0	40	CIAB	
CCC(CC)NC(=O)c1cccc(Oc2ccccc2)c1	3326422	WTNOBAHYRHJCAI-UHFFFAOYSA-N	283.371	4.397	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccccc2C2CC2)cc1	4674641	MFGHAPXGFDGOQN-UHFFFAOYSA-N	251.329	4.125	0	40	CIAB	
Cc1cc(C)cc(NC(=S)N[C@H]2CCC[C@H](C)[C@@H]2C)c1	5637161	GWHZBIVDQCOLDI-DZKIICNBSA-N	290.476	4.415	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1Cl)Nc1cccc(F)c1	6152392	NVCZJSKBWGVUQS-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
COc1ccc2nc(C)cc(Nc3cccc(O)c3)c2c1	6626115	UPYOCTHZNIUVDK-UHFFFAOYSA-N	280.327	4.001	0	40	CIAB	
C[C@H]1CCC[C@H](NC(=S)Nc2ccc(Cl)cc2)[C@@H]1C	6824483	KJNPFURYECCRBI-WDMOLILDSA-N	296.867	4.451	0	40	CIAB	
c1ccc([C@H](Nc2ncnc3sccc23)C2CC2)cc1	10044475	XGFPEJYRJJHTQY-AWEZNQCLSA-N	281.384	4.255	0	40	CIAB	
COc1cccc(NC(=O)Nc2ccc3ccccc3c2)c1	11555827	BLJCJIXVISPLFK-UHFFFAOYSA-N	292.338	4.492	0	40	CIAB	
Clc1cccnc1-c1ccnc(Cl)c1Cl	12360063	XRBHCIZZHAERLR-UHFFFAOYSA-N	259.523	4.104	0	40	CIAB	
Fc1ccc(NC(=S)NCCC2=CCCCC2)c(F)c1	13817958	JLBGKZMRXYLVEH-UHFFFAOYSA-N	296.386	4.142	0	40	CIAB	
COc1ccc(C(=O)Nc2cccc3ccccc23)cc1C	14292002	FESQGPASEVCJRY-UHFFFAOYSA-N	291.350	4.409	0	40	CIAB	
CCCCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O	15011311	HZWMWOGFBNPDCC-KSMSJBKCSA-N	287.384	4.079	0	40	CIAB	
O=C(/C=C/c1cccs1)Nc1cccc2c1CCCC2	15302768	LBSRZCGTWUIWMX-ZHACJKMWSA-N	283.396	4.279	0	40	CIAB	
Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3[nH]2)c1	22124509	DPDQAJBRACCTIS-UHFFFAOYSA-N	278.142	4.119	0	40	CIAB	
C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc3c4c(cccc24)CC3)C1	24986709	ZKVOKMMDIFEDTJ-ZIAGYGMSSA-N	293.410	4.057	0	40	CIAB	
Clc1snnc1CSc1ccc2ccccc2n1	29995039	XGNIVKODMXHMJP-UHFFFAOYSA-N	293.804	4.032	0	40	CIAB	
Cc1noc(C)c1CNc1ccc(OC(C)C)c(Cl)c1	35252311	VDOYJKDUEIUDSK-UHFFFAOYSA-N	294.782	4.344	0	40	CIAB	
Cc1ccc([C@H](O)c2ccc(Br)cc2)cc1C	42351947	UTZCNMIMUYDNJO-OAHLLOKOSA-N	291.188	4.148	0	40	CIAB	
Fc1ccc(OCCCOc2ccc3ncccc3c2)cc1	65206045	RPWYWYHUZYTDMA-UHFFFAOYSA-N	297.329	4.222	0	40	CIAB	
COc1ccc(Nc2nc(-c3ccoc3)cs2)c(C)c1	96124499	KIBNVHAIPWPUHB-UHFFFAOYSA-N	286.356	4.464	0	40	CIAB	
COc1cccc(-c2nc(-c3c(C)noc3C)cs2)c1	97097862	GRVBSDZVPAIQRL-UHFFFAOYSA-N	286.356	4.091	0	40	CIAB	
Cc1ccnc(Nc2ccc(Cl)c(Cl)c2)c1	199710375	BFNHZTXDDMZPDJ-UHFFFAOYSA-N	253.132	4.440	0	40	CIAB	
Cc1ccc(C(=O)NCc2ccc(OC(C)C)cc2)cc1C	222876195	AWXXLJZLTNCHLW-UHFFFAOYSA-N	297.398	4.021	0	40	CIAB	
CNc1ccc2oc(-c3ccccc3Cl)nc2c1	226270212	FJQZZWPXDNBBKP-UHFFFAOYSA-N	258.708	4.190	0	40	CIAB	
CC(=O)Nc1ccc(C(=O)Nc2ccccc2C(C)C)cc1	30059	IQZSCJPXHVGBGV-UHFFFAOYSA-N	296.370	4.021	0	40	CIAB	
c1ccc(Oc2nc3ccccc3n3cccc23)cc1	1382868	LLXCMRKISHSDAD-UHFFFAOYSA-N	260.296	4.280	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1nc2ccccc2s1	2057686	WFSVAFKJPVVRSE-LLVKDONJSA-N	276.405	4.451	0	40	CIAB	
Cc1c(C(=O)N[C@H](C)c2ccccc2)oc2ccccc12	3164506	PKCRWVHTHCWGBR-CYBMUJFWSA-N	279.339	4.232	0	40	CIAB	
CCc1cccc(NC(=O)Cc2ccccc2Cl)c1	3472990	SFUGALGQHRQYFD-UHFFFAOYSA-N	273.763	4.084	0	40	CIAB	
CCCCCC[C@H](C)n1nc(O)c2c(C)cc(C)nc21	5865425	SXIDSPSGHYOOSV-ZDUSSCGKSA-N	275.396	4.285	0	40	CIAB	
O=C(Sc1ccc(Cl)cc1)c1ccccc1F	6258531	MOXJUASKRAPRFC-UHFFFAOYSA-N	266.724	4.412	0	40	CIAB	
CCc1ccc(NC(=S)Nc2ccc(OC)cc2)cc1	6942276	ULDFBIKWKSFOHR-UHFFFAOYSA-N	286.400	4.067	0	40	CIAB	
COc1ccc(/C=C/c2ccnc3ccccc23)cc1	8626495	WWQSNGMSYOYSOC-RMKNXTFCSA-N	261.324	4.414	0	40	CIAB	
CC(C)c1ccc(NC(=O)N[C@H](C)c2cccnc2)cc1	13744328	PFWOMAJLEKLQDU-CYBMUJFWSA-N	283.375	4.088	0	40	CIAB	
S=C(Nc1ccccc1)N1CCC[C@@H]2CCCC[C@@H]21	16243533	CPAXTERNTZGGAS-ZFWWWQNUSA-N	274.433	4.038	0	40	CIAB	
Clc1ccc(COc2ccccc2-c2cc[nH]n2)cc1	29753657	HYOPPZBEBKTALU-UHFFFAOYSA-N	284.746	4.309	0	40	CIAB	
Cc1cccc(N2CCN([C@H](C)c3ccc(F)cc3)CC2)c1	32851058	SMJRFRPXYWAQOK-MRXNPFEDSA-N	298.405	4.017	0	40	CIAB	
C[C@@H](NC(=O)Nc1ccccc1)c1ccc2c(c1)CCC2	53753009	RIEAXJXOHIHPIN-CYBMUJFWSA-N	280.371	4.058	0	40	CIAB	
Cc1ccoc1C(=O)Nc1cnccc1Oc1ccccc1	69533254	LSHDLGPETHPUIS-UHFFFAOYSA-N	294.310	4.028	0	40	CIAB	
CCN1CCC[C@H]1c1ccc(SC(C)(C)C)nc1	72217353	BDCHRZCUVIALPN-ZDUSSCGKSA-N	264.438	4.129	0	40	CIAB	
CC(C)(C)Oc1ccc(C(=O)c2c(F)cccc2F)cc1	95916063	RGQMGIGCWIFRDQ-UHFFFAOYSA-N	290.309	4.373	0	40	CIAB	
CSc1ccc(-c2cc3sncc3cc2N)cc1	96190968	IKPPILOHMUSYCA-UHFFFAOYSA-N	272.398	4.267	0	40	CIAB	
CCC(CC)NCc1csc(-c2ccc(C)cc2)n1	98072200	FUFUTZDCERGWOH-UHFFFAOYSA-N	274.433	4.397	0	40	CIAB	
Cc1cccc(NC(=O)C2CCC(F)(F)CC2)c1C	121549356	IFOWHKGITVCFJL-UHFFFAOYSA-N	267.319	4.067	0	40	CIAB	
COc1cccc(C2=NN(c3ccc(C)cc3C)[C@@H](C)C2)c1	169804505	VXJYQQNHUFAXOV-HNNXBMFYSA-N	294.398	4.315	0	40	CIAB	
CC[C@H](C)C(=O)c1ccc(Br)c(Cl)c1	229250554	ZQDVRNFFKCOWET-ZETCQYMHSA-N	275.573	4.331	0	40	CIAB	
CC(=O)Oc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1	575362142	IATQJVWARZTYNZ-GFCCVEGCSA-N	276.376	4.257	0	40	CIAB	
O=c1cc(-c2cccs2)oc2ccc(Cl)cc12	522069	VLHNRAZJDFPUNF-UHFFFAOYSA-N	262.717	4.175	0	40	CIAB	biogenic
c1ccc(NN(Cc2ccccn2)c2ccccc2)cc1	1723176	OLZRBNFRDDLQBK-UHFFFAOYSA-N	275.355	4.115	0	40	CIAB	
CCCCc1ccc2nc(NC(=O)C(C)C)sc2c1	2177835	URMKCVJRAHFTHI-UHFFFAOYSA-N	276.405	4.233	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1ccc(F)cc1F	2378972	XVOIJGNDUCEXNF-UHFFFAOYSA-N	298.329	4.051	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(Br)cc2)cc1C	3013959	CRABLMGFHGWKIE-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
COc1cc(/C=C/c2ccc3ccccc3n2)ccc1O	3999339	XZOWQMSJRBHFJX-RMKNXTFCSA-N	277.323	4.119	0	40	CIAB	biogenic
O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccco1	5581079	FLTGDGFLECUNCF-UHFFFAOYSA-N	290.533	4.492	0	40	CIAB	
CCCCCNC(=O)CCSc1ccc(Cl)cc1	6596803	RPLKEDGPGCCTAL-UHFFFAOYSA-N	285.840	4.129	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1C(=O)c1cc(Cl)ccc1Cl	13479715	UBXJJSMQCVVJMH-AOOOYVTPSA-N	286.202	4.397	0	40	CIAB	
O=Cc1cccc2c1ccn2Cc1ccc(Cl)cc1	15424070	PVHTZECNQVKRJS-UHFFFAOYSA-N	269.731	4.156	0	40	CIAB	
CCc1ccc(NC(=O)[C@@H]2[C@H]3C=CCCCC[C@@H]23)cc1	17857218	OYVUSKSAVUXUAZ-GVDBMIGSSA-N	269.388	4.180	0	40	CIAB	aggregator
Cc1ccc([C@@H](NC(=O)CCc2ccsc2)C2CC2)cc1	25161101	YLHNQSUGPSKHEQ-GOSISDBHSA-N	299.439	4.257	0	40	CIAB	
Cc1cc(C)cc(OCc2nc3c(C)cc(C)cc3[nH]2)c1	33327178	WETVHVYDLFNFLE-UHFFFAOYSA-N	280.371	4.376	0	40	CIAB	
Cc1ccc(-c2nnc(S)n2-c2cc(C)cc(C)c2)cc1	40163732	PLKOHJOVBRVESX-UHFFFAOYSA-N	295.411	4.148	0	40	CIAB	
c1ccc(Oc2cccc(NCc3cccnc3)c2)cc1	41637805	CFTSXJZTFLJEFL-UHFFFAOYSA-N	276.339	4.486	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2ccc(C)c(C)c2)cc1	48825778	YUTNFRSIGVQEQK-HNNXBMFYSA-N	267.372	4.103	0	40	CIAB	
C[C@H](c1ccccc1)N(C)C(=O)c1ccccc1Cl	57466253	XBSSIWHBWXRGRW-GFCCVEGCSA-N	273.763	4.173	0	40	CIAB	
Cc1cc(F)ccc1NC(=S)Nc1ccc(F)c(F)c1	71761187	ISSAXOCTIZJJDS-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
CN1CCCC[C@@H]1c1cccnc1SC(C)(C)C	72217436	JJZPAGYJRFRBHR-CYBMUJFWSA-N	264.438	4.129	0	40	CIAB	
Cc1cnccc1[C@H]1CCCCN1Cc1ccccc1	72219540	WRUUONKMGNALDL-GOSISDBHSA-N	266.388	4.117	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2ccc(C)c(C)c2)c(C)c1	78458854	IXLRVHVKYSZWSI-INIZCTEOSA-N	281.399	4.411	0	40	CIAB	
CC[C@@H](Nc1ccc(N2CCOC2=O)cc1)c1ccccc1	79029734	XBTVWGOQBZSWOY-QGZVFWFLSA-N	296.370	4.206	0	40	CIAB	
Fc1ccc(F)c(Nc2nc(-c3ccoc3)cs2)c1	96124496	YEJXUQWPBWESQA-UHFFFAOYSA-N	278.283	4.425	0	40	CIAB	
Cc1ccc([C@@H]2COc3cc(Cl)ccc3N2)cc1	96531222	YXPZMPXAVVSVCT-AWEZNQCLSA-N	259.736	4.194	0	40	CIAB	
C[C@@H](NC(=O)c1c(F)cccc1Cl)[C@@H]1C[C@H]2CC[C@H]1C2	105120240	LTGSXHRMQRWXAE-RHYQMDGZSA-N	295.785	4.034	0	40	CIAB	
CC(C)C(=O)c1ccc(OCc2ccccc2)cc1	107839631	SJQBBIJBDOGJRM-UHFFFAOYSA-N	254.329	4.104	0	40	CIAB	
ClC1=CC[C@@H](COc2ccc(Br)cc2)C1	218819143	RMWOOHANVVUDRM-SECBINFHSA-N	287.584	4.361	0	40	CIAB	
CC[C@@H](NC(=S)Nc1cccnc1)c1ccc(C)cc1C	225717376	GXDVXCGGFCVHKT-MRXNPFEDSA-N	299.443	4.136	0	40	CIAB	
CC[C@@H](c1ccccc1)c1nc(-c2ccc(C)cc2)n[nH]1	642882573	NUTUUKGYOARDMC-INIZCTEOSA-N	277.371	4.322	0	40	CIAB	
CCc1ccc2c(=O)c(CC)c(-c3ccccc3)[nH]c2c1	685938782	XUJSECUJCZSIMM-UHFFFAOYSA-N	277.367	4.320	0	40	CIAB	
Cc1cc2oc(=O)c3c(c2c2oc4c(c12)CCCC4)CCC3	407795	KREYBOXGMOCBJK-UHFFFAOYSA-N	294.350	4.215	0	40	CIAB	biogenic
Cc1ccc(N[C@@H](C(=O)O)c2ccc(Cl)cc2)cc1C	4244715	YLXBJURKSJUYFD-OAHLLOKOSA-N	289.762	4.195	0	40	CIAB	
COc1ccc2ccccc2c1CN(C)Cc1ccccc1	4695073	BLGRNXFWLRYKEI-UHFFFAOYSA-N	291.394	4.480	0	40	CIAB	
CC1(C)[C@H]2CC[C@H](C2)[C@@H]1CC(=O)Nc1ccccc1	4726996	PLWDQRHXYIEMTF-IPYPFGDCSA-N	257.377	4.088	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccccc2C)cc1Cl	5885105	VZZUPAVVXUSPHU-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
CCc1ccccc1NC(=S)NCc1ccc(C)cc1	7352899	XVJKSYTYFSYPMJ-UHFFFAOYSA-N	284.428	4.044	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1Cl)Nc1ccccc1F	8289269	LWWQAIIJLAYORY-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
CCc1ccc(NC(=O)[C@@H](CC)Oc2ccc(C)cc2)cc1	8499267	WAGNTRNECQQILO-GOSISDBHSA-N	297.398	4.354	0	40	CIAB	
C[C@H](Sc1nnc(NC2CC2)s1)c1ccc(F)cc1	9049434	IHNSGJVTAXBVKD-QMMMGPOBSA-N	295.408	4.105	0	40	CIAB	
O=C(CCc1ccsc1)Nc1ccccc1C(F)(F)F	9314000	QDLQPFAJEZQSBF-UHFFFAOYSA-N	299.317	4.338	0	40	CIAB	
Cn1c(-c2ccc(-c3ccccc3)cc2)c[nH]c1=S	13133634	JCMOOMNQDGLVDP-UHFFFAOYSA-N	266.369	4.417	0	40	CIAB	
Cc1ccc(C)c(OCc2nc3cc(Cl)ccc3[nH]2)c1	15833503	LYPONKNDBXWKNT-UHFFFAOYSA-N	286.762	4.412	0	40	CIAB	
CCCCCNC(=S)Nc1ccc(C(F)(F)F)cc1	17022386	FLUNNXFPRCHLJN-UHFFFAOYSA-N	290.354	4.182	0	40	CIAB	
N[C@H](c1ccc(Cl)cc1)c1ccccc1Cl	19804073	MDODXHIPLZWVCK-CYBMUJFWSA-N	252.144	4.042	0	40	CIAB	in-vitro
CC[C@H](Sc1ccc(Cl)cc1)C(=O)NC(C)(C)C	20490385	XYLXLKMLPFKGTQ-LBPRGKRZSA-N	285.840	4.125	0	40	CIAB	
COc1ccc(CNc2ccc(C)c(Cl)c2)cc1	21007733	XAFILIFHPMJQAM-UHFFFAOYSA-N	261.752	4.269	0	40	CIAB	
C=CC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1	44830718	GMWRUVMAYZGSHK-UHFFFAOYSA-N	260.377	4.373	0	40	CIAB	
Cc1ccc(-c2csc(-c3ccccc3)n2)cc1N	58014910	HIZZAKLAIDGMHF-UHFFFAOYSA-N	266.369	4.368	0	40	CIAB	
O=C(c1ccccc1)c1ccc(Oc2ccccc2)nc1	72225176	MDMPQRBMKTVBLJ-UHFFFAOYSA-N	275.307	4.105	0	40	CIAB	
FC(F)(Cl)[C@@](F)(Cl)C(Cl)(Cl)Cl	72265589	QCIWFDMHGNDLDH-PVQJCKRUSA-N	270.292	4.093	0	40	CIAB	
CCN1CC=C(c2nc3c(C)cc(C)cc3s2)CC1	73638458	VHHZBQMGBRLOIQ-UHFFFAOYSA-N	272.417	4.022	0	40	CIAB	
Cc1occc1C(=O)N1c2ccccc2CC[C@H]1C(C)C	84041820	WPOWUUMCGPGDFP-INIZCTEOSA-N	283.371	4.206	0	40	CIAB	
Nc1cccc(Oc2ccc(Cl)cc2Cl)c1	84193870	ADRLGZMXKFRJPV-UHFFFAOYSA-N	254.116	4.368	0	40	CIAB	
CC(C)(C)[C@H]1CCC(=O)[C@H](CC(=O)c2ccc(F)cc2)C1	85347817	SWYIVPYMTHOHRT-KBPBESRZSA-N	290.378	4.430	0	40	CIAB	
O=C(O)CC1(CC(=O)c2ccc(F)c(Cl)c2)CCCC1	95634007	PIOLNCRNSDOJLE-UHFFFAOYSA-N	298.741	4.087	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)c1cccc(C)c1C	95916456	QRPGLWJDPDXBAJ-UHFFFAOYSA-N	258.748	4.496	0	40	CIAB	
CCCn1c(C)c(CNC(C)C)c2cc(OCC)ccc21	223769231	GVSWTXXXVDBWRJ-UHFFFAOYSA-N	288.435	4.256	0	40	CIAB	
CC(C)Oc1cccc(NC(=S)NC2CCCCC2)c1	225279204	DSUDXKUBIDPSDS-UHFFFAOYSA-N	292.448	4.093	0	40	CIAB	
COc1c(Cl)cc(-c2nc3cnccc3o2)cc1Cl	226281588	NYGFKSVIEKXHMD-UHFFFAOYSA-N	295.125	4.205	0	40	CIAB	
CCC(F)(F)C(C)(C)CNc1ccc2[nH]ncc2c1	527678765	ZNAHUILPVQUPSL-UHFFFAOYSA-N	267.323	4.046	0	40	CIAB	
CC(C)(C)C(=O)c1cccc(OC(F)(F)C(F)F)c1	575242657	BUIHNNLLPZHUFI-UHFFFAOYSA-N	278.245	4.152	0	40	CIAB	
Cc1c2c(c(N)c3c1[C@@H]1[C@H]4C=C[C@@H](C4)[C@@H]31)[C@@H]1[C@H]3C=C[C@@H](C3)[C@@H]21	1857794772	SEAAZOJUCINYAI-PWECCMRZSA-N	287.406	4.351	0	40	CIAB	
CCc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1	253438	LGQCKAPXSKKJEO-UHFFFAOYSA-N	296.395	4.419	0	40	CIAB	
COc1ccc(SCc2cnc(Cl)s2)cc1	1393550	IYUBOYRFXMFXOX-UHFFFAOYSA-N	271.794	4.097	0	40	CIAB	
ClC1(Cl)C[C@@H]1Cn1c(C2CC2)nc2ccccc21	2442454	TZDQYMKTCZPXLX-SNVBAGLBSA-N	281.186	4.108	0	40	CIAB	
COc1cccc(CCC(=O)c2c(C)cccc2C)c1	2516514	JIJJFNGLIIDSNH-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cc1cccc(C(=O)NCc2ccc(Cl)cc2Cl)c1	5443445	ACQAYEPNUMHMCW-UHFFFAOYSA-N	294.181	4.232	0	40	CIAB	
O=C(Nc1nc2ccccc2s1)[C@@H]1C[C@@H]1c1ccccc1	5604380	DJXHMSNLKGRPGT-CHWSQXEVSA-N	294.379	4.039	0	40	CIAB	
Cc1ccccc1C(=O)Nc1ccc(OC(C)C)cc1	5815677	JDCCIFKGRMBWRG-UHFFFAOYSA-N	269.344	4.035	0	40	CIAB	
O=C(N[C@H]1CCCc2ccccc21)c1cc2c(s1)CCC2	5950989	LOSBEGSMVBJLJN-HNNXBMFYSA-N	297.423	4.044	0	40	CIAB	
CCCCN(CC)C(=O)C(C)(C)Oc1ccc(Cl)cc1	6310338	LIWURFLDXZCIAM-UHFFFAOYSA-N	297.826	4.146	0	40	CIAB	
C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1ccccc1	8279190	ZZZBAYLHOWGKNN-GFCCVEGCSA-N	296.395	4.130	0	40	CIAB	
Cc1ccccc1NC(=O)c1nc(-c2ccccc2)oc1C	9952995	ZKOCCQJPMYLEHM-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
O=C(N[C@H](Cc1ccccc1)c1ccccc1)C1CCCC1	25283404	LIPYVSXIHFBCHH-LJQANCHMSA-N	293.410	4.277	0	40	CIAB	
CC(C)=CC(=O)Nc1ccc2c(c1)-c1ccccc1C2	27759454	ILYVWEWXSGWCJQ-UHFFFAOYSA-N	263.340	4.163	0	40	CIAB	
COc1cc2c(cc1O)[C@H](c1ccc(O)cc1)[C@H](C)[C@H](C)C2	31169410	ZZNLYJRVCVLQOY-CLUVUEOHSA-N	298.382	4.067	0	40	CIAB	biogenic,in-vitro
O=C(Cc1ccccc1)c1c[nH]c2cc(Cl)ccc12	36947553	RPDXZWBMWSOTHT-UHFFFAOYSA-N	269.731	4.247	0	40	CIAB	
CC(C)c1ccccc1NC(=O)N[C@H](C)c1ccccn1	48324319	DXMYZHZLZYFCAZ-CYBMUJFWSA-N	283.375	4.088	0	40	CIAB	
CC(C)c1[nH]c2ncccc2c1CN1C[C@H](C)C[C@@H](C)C1	57467278	MBPAYKWAGVAOKS-ZIAGYGMSSA-N	285.435	4.164	0	40	CIAB	
CCc1ccc2nc(-c3ccc(C(C)C)cc3)[nH]c(=O)c2c1	60797556	TWLTXEHXMUVJPD-UHFFFAOYSA-N	292.382	4.276	0	40	CIAB	
C[C@@H](N[C@@H]1CC2(CCC2)Oc2ccccc21)c1ccccn1	95419201	HAGLOEOMHFVDDQ-RHSMWYFYSA-N	294.398	4.179	0	40	CIAB	
CC(C)OC(=O)N1CCc2ccccc2[C@@H]1c1ccccc1	116537202	OQWIUUQYJLCNPE-SFHVURJKSA-N	295.382	4.179	0	40	CIAB	
CCC[C@H](C)NC(=O)CCc1ccc(Cl)cc1Cl	225371555	RJUOEYWSJBFLFB-JTQLQIEISA-N	288.218	4.231	0	40	CIAB	
O=c1c(-c2cc3ccccc3o2)coc2ccccc12	178239	BZTDUNTTZGGLFH-UHFFFAOYSA-N	262.264	4.206	0	40	CIAB	biogenic
CC1=C[C@@H](C)[C@H](COC(=O)Nc2ccccc2)[C@@H](C)C1	215117	WRTSBCJINMXFGX-YCPHGPKFSA-N	273.376	4.474	0	40	CIAB	
Cc1ccc(C(=O)CSc2nc3ccccc3o2)cc1C	566887	MMZVDWNZSBCJML-UHFFFAOYSA-N	297.379	4.420	0	40	CIAB	
Cc1oncc1-c1csc(-c2ccccc2Cl)n1	1392464	DQZLTVAQLQUNCD-UHFFFAOYSA-N	276.748	4.427	0	40	CIAB	
Oc1cccc(NCSc2ccc(Cl)cc2)c1	1575386	RWDQIHDDDXBGMJ-UHFFFAOYSA-N	265.765	4.207	0	40	CIAB	
CC(C)(C)C(=O)OCn1c2ccccc2c2ccccc21	1719605	IDJHMGRFVUNZFE-UHFFFAOYSA-N	281.355	4.341	0	40	CIAB	
COc1ccc(CCC(=O)c2cc(C)ccc2C)cc1	2516563	PIVZFZUULLGYDO-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cc1cccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)c1	4330770	ZBGNPECRGSTVNH-UHFFFAOYSA-N	296.395	4.474	0	40	CIAB	
Cc1cc2c(cc1C)CN(c1cccc(C)c1C)C2	6333784	HLDKFTCNZHYTJN-UHFFFAOYSA-N	251.373	4.440	0	40	CIAB	
CCc1nn2c(c1-c1ccc(OC)cc1)N=C(C)CC2(C)C	8570221	VFCCIZHXLYOOBV-UHFFFAOYSA-N	297.402	4.352	0	40	CIAB	
COCc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1	12867069	OIWKHLJATOWWBE-UHFFFAOYSA-N	283.371	4.011	0	40	CIAB	
S=c1[nH]c(-c2cccs2)cn1-c1ccccc1	13144375	JWNJLMSOHQHFTF-UHFFFAOYSA-N	258.371	4.263	0	40	CIAB	
CC1=C[C@@H](C)[C@H]2CO[C@H](c3ccc(N(C)C)cc3)[C@@H]1[C@H]2C	16030382	YCEDBHNMTCHTON-ZOLDJLEQSA-N	285.431	4.288	0	40	CIAB	
Fc1ccccc1CNc1ccccc1Br	19922891	DGQLUOKVJQYOEC-UHFFFAOYSA-N	280.140	4.200	0	40	CIAB	
Fc1ccccc1CNc1ccc(Br)cc1	19923281	GOJDYHALWWKYNU-UHFFFAOYSA-N	280.140	4.200	0	40	CIAB	
Clc1ccc(-c2nc(Cl)nn2-c2ccccc2)cc1	22125638	REKJQLUKFBOEIN-UHFFFAOYSA-N	290.153	4.241	0	40	CIAB	
Cc1cccc(NC(=O)Cc2csc(C(C)C)n2)c1C	31663280	QQDSBHXAZWUPJH-UHFFFAOYSA-N	288.416	4.065	0	40	CIAB	
C[C@H]1[C@@H](c2ccccc2)O[C@H](c2ccc(Cl)cc2)N1C	35131859	ZUOVESJYKJYWRI-AFAVFJNCSA-N	287.790	4.430	0	40	CIAB	
CC[C@H](C)C(=O)N[C@H]1CCSc2ccc(Cl)cc21	36660209	MIPVJLMCZMLTQR-CABZTGNLSA-N	283.824	4.039	0	40	CIAB	
CCC(C)(C)c1ccc(OC2CCNCC2)c(Cl)c1	42775293	WCHARBAQGVVZIP-UHFFFAOYSA-N	281.827	4.158	0	40	CIAB	
CCCOc1ccc(C(=O)c2cncc3ccccc23)cc1	45028905	RAHWDSZBOYJXLQ-UHFFFAOYSA-N	291.350	4.255	0	40	CIAB	
CCc1cccc(NC(=O)Nc2ccc(OC)cc2C)c1	51355815	RUWZZHRCFKZHDH-UHFFFAOYSA-N	284.359	4.210	0	40	CIAB	
C[C@H](NCC1CCOCC1)c1ccc(Cl)cc1Cl	52171857	YPNRTMIZVOKIMX-JTQLQIEISA-N	288.218	4.071	0	40	CIAB	
Cc1c(N)cccc1-c1nc2ccc(F)cc2n1C1CC1	61857239	PRDQKURRCWWICY-UHFFFAOYSA-N	281.334	4.068	0	40	CIAB	in-vitro
CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)Nc1ccccc1	72207625	FRTMUAFTZSQIDY-UKRRQHHQSA-N	292.423	4.036	0	40	CIAB	
C[C@@H]1CCCN(C(=O)C2(c3cccc(Cl)c3)CC2)CC1	84697603	YODWLAZJGFTJLS-CYBMUJFWSA-N	291.822	4.020	0	40	CIAB	
Fc1cc(Cl)cc(Br)c1OC(F)(F)F	95215470	KKYLDWIHYXJCFE-UHFFFAOYSA-N	293.441	4.140	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)Nc1ccccc1)C2	100994568	QTKGGAPMBBAZOD-QEORTHHSSA-N	273.376	4.450	0	40	CIAB	
C[C@H](NC(=O)c1csc2ccccc12)[C@H]1C[C@@H]2CC[C@@H]1C2	101988322	QVJHCRITGRAXRL-KYEXWDHISA-N	299.439	4.456	0	40	CIAB	
C[C@H](SCCCc1nc2ccccc2o1)c1cnccn1	191018525	STIMTNKIMDQFED-LBPRGKRZSA-N	299.399	4.045	0	40	CIAB	
CC[C@@H](Cc1ccccc1)c1nc(-c2cc(C)ccn2)no1	546997211	HBKKYSIOWJYIPY-HNNXBMFYSA-N	293.370	4.176	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)Sc2ccccn2)cc1	480196	CVWSXKLIIJIZBS-UHFFFAOYSA-N	271.385	4.312	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c1	1000968	GYTNLZUCWVWLQY-ATZDWAIDSA-N	293.410	4.284	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2C[C@H]2c2ccccc2)cc1Cl	2740742	SVXHABNALULPML-GJZGRUSLSA-N	285.774	4.391	0	40	CIAB	
Cc1ccc2c(CC(=O)Nc3ccccc3F)coc2c1	3608748	XPGRJZNTXHZWJK-UHFFFAOYSA-N	283.302	4.062	0	40	CIAB	
C[C@@H](CNC[C@H](C)c1ccccc1)c1ccccc1	3846048	QBFZOSQADWWNSK-HOTGVXAUSA-N	253.389	4.183	0	40	CIAB	biogenic
CCCOc1cccc(C(=O)Nc2ccc(C)c(C)c2)c1	4682362	NORPLJCFKFTRGH-UHFFFAOYSA-N	283.371	4.345	0	40	CIAB	
COc1ccc(/C=C\c2ccc3ccccc3n2)cc1O	4707375	VWSMTJHDWZLIJG-TWGQIWQCSA-N	277.323	4.119	0	40	CIAB	
CC[C@@H]1CCCCN1CC(=O)c1c(C)[nH]c2cc(C)ccc12	4871561	HGMHOFLXGOOWRI-OAHLLOKOSA-N	298.430	4.232	0	40	CIAB	
CCCCCc1c(Cl)nc(Cl)nc1Cl	4921616	ODIFFIIRIFKTLN-UHFFFAOYSA-N	253.560	4.170	0	40	CIAB	
Cc1ccc(CNCc2c(F)cccc2Cl)cc1	6787327	CWKWHSUYLLCGJS-UHFFFAOYSA-N	263.743	4.077	0	40	CIAB	
CC(C)CCOc1ccccc1C(=O)NCc1ccccc1	8072440	MXONOWPVYZDERR-UHFFFAOYSA-N	297.398	4.042	0	40	CIAB	
O=C(Nc1ccccc1)OCC12CC3CC(CC(C3)C1)C2	8381416	HSEBQVLDINAAPZ-UHFFFAOYSA-N	285.387	4.452	0	40	CIAB	
Cc1ccc(-c2n[nH]cc2CN[C@@H](C)c2cccs2)cc1	12530282	UURGBOOCLVAOEB-ZDUSSCGKSA-N	297.427	4.297	0	40	CIAB	
Nc1cc(C(F)(F)F)ccc1OCC1CCCCC1	14629437	XGNCPEGHVOTZSQ-UHFFFAOYSA-N	273.298	4.247	0	40	CIAB	
CCCCN(CCCC)C(=O)Nc1ccc(F)cc1F	17009266	VOLXMXVUZXZBHH-UHFFFAOYSA-N	284.350	4.399	0	40	CIAB	
c1ccc([C@H]2[C@H]3CCCC[C@@H]3[C@@H]2NCc2ccncc2)cc1	19373886	HHQIZBCPNJJMHI-MUGJNUQGSA-N	292.426	4.144	0	40	CIAB	
FC(F)(F)c1ccc([C@H]2NCCc3sccc32)cc1	20223806	KIPRTQNWIXZVKX-CYBMUJFWSA-N	283.318	4.002	0	40	CIAB	
Nc1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2c1	22124682	PABUOCACVZGTIN-UHFFFAOYSA-N	285.350	4.479	0	40	CIAB	
CC[C@@H](C(=O)c1ccc(OC)c(OC)c1)c1ccccc1	37359952	VFLMCLNJOZKGET-OAHLLOKOSA-N	284.355	4.080	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)N(C)Cc1ccsc1	40095865	SQNGVKXPECVZSN-UHFFFAOYSA-N	294.807	4.374	0	40	CIAB	
CC(C)(C)c1cnc(CNC(C)(C)c2ccc(F)cc2)o1	69697112	DLZBWFSVAKXOKO-UHFFFAOYSA-N	290.382	4.136	0	40	CIAB	
CNCc1ccccc1Oc1cc(Cl)ccc1C	88730259	GYJJROSHKZILHV-UHFFFAOYSA-N	261.752	4.160	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)C(F)(F)C(F)(F)F	95916608	HJYWOPPNGLENPT-UHFFFAOYSA-N	272.600	4.029	0	40	CIAB	
O=C(c1cc(Cl)cc(Cl)c1)c1ccccc1F	95916652	GBHYRTQHNOQMSQ-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
FC(F)(F)c1ccc(Oc2cccc3cccnc23)nc1	95929209	TYGUHONUJWAOAI-UHFFFAOYSA-N	290.244	4.441	0	40	CIAB	
CCOC(=O)c1ccc(-c2ccccc2)nc1C(C)C	95949918	HQPJZMVPZZCODK-UHFFFAOYSA-N	269.344	4.049	0	40	CIAB	
CCC(CC)C(=O)c1ccc(Br)cc1C	229218248	UFUQDQLMRLEIOB-UHFFFAOYSA-N	269.182	4.376	0	40	CIAB	
O=C(Nc1ccc(F)cc1)c1cc(Cl)ccc1Cl	577972	ZWFCTRKFEAOHJK-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
CN1CC[C@@H](CN2c3ccccc3Sc3ccccc32)C1	896683	HTMIBDQKFHUPSX-CQSZACIVSA-N	296.439	4.241	0	40	CIAB	world
Cc1ccc(C[C@@H](C)CC(=O)NC2CCCCC2)cc1	985978	RQWNHBUPSDAVBU-OAHLLOKOSA-N	273.420	4.013	0	40	CIAB	
Fc1ccc(-c2nc(Cl)c3ccc(F)cc3n2)cc1	2527422	XQFOVHUNMTWLCW-UHFFFAOYSA-N	276.673	4.228	0	40	CIAB	
C[C@@H](CCc1ccccc1)Nc1ncnc2sccc12	3352045	CBAXLYRTZHLJBI-LBPRGKRZSA-N	283.400	4.125	0	40	CIAB	
Cc1ccc(OCCCC(=O)Nc2cccc(C)c2C)cc1	3607762	CEHBDFUEXXPDBY-UHFFFAOYSA-N	297.398	4.410	0	40	CIAB	
c1ccc2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2c1	3882304	VZJQLKDAEBGCCW-UHFFFAOYSA-N	252.361	4.031	0	40	CIAB	
CCC(=O)c1csc2ccc(Br)cc12	4656468	ZJRDAGPTEMFYBI-UHFFFAOYSA-N	269.163	4.257	0	40	CIAB	
O=c1oc(/C=C/c2ccccc2)nc2cc(Cl)ccc12	4660778	MLSCGZMILBZZEH-RMKNXTFCSA-N	283.714	4.012	0	40	CIAB	
C[C@@]1(O)CC[C@@H]2c3ccc4cc(O)ccc4c3CC[C@]21C	5048690	FQMQOMRDADWGJJ-GUDVDZBRSA-N	282.383	4.126	0	40	CIAB	
COc1ccccc1[C@@]1(C)SCc2nc3ccccc3n21	5503609	ZDBBSXMWUWJPBR-QGZVFWFLSA-N	296.395	4.013	0	40	CIAB	
CC[C@H](C)Nc1cc(C)nc2c(-c3ccccc3)c(C)nn12	5574215	ZZSFCGAWYPYZKK-LBPRGKRZSA-N	294.402	4.224	0	40	CIAB	
O=C1c2ccccc2N[C@H](c2ccccc2Cl)N1C1CC1	7885983	BNCPLTRWDGCOIX-INIZCTEOSA-N	298.773	4.069	0	40	CIAB	
O=C(Nc1ccccc1)Nc1cccc2c1CCCC2	8381415	RVTOIUXWTZQYTP-UHFFFAOYSA-N	266.344	4.209	0	40	CIAB	
CC1CCN(C(=O)c2ccccc2Nc2ccccc2)CC1	8706791	QMIFVOSWVHJXLG-UHFFFAOYSA-N	294.398	4.302	0	40	CIAB	
COc1ccc2oc(C)c(C(=O)Nc3ccccc3)c2c1	8803664	GCRJAZOQDIHTTC-UHFFFAOYSA-N	281.311	4.002	0	40	CIAB	biogenic
Cc1ccc(CC(=O)Nc2ccc(OC(C)C)cc2)cc1C	10009820	AHTWPFHCFQHNIM-UHFFFAOYSA-N	297.398	4.272	0	40	CIAB	
O=C(O)c1ccc(-c2cc(Cl)ccc2Cl)s1	11730418	UOZVUWWGSRUGCR-UHFFFAOYSA-N	273.140	4.420	0	40	CIAB	
Cc1c(Cl)cccc1NC(=S)N1C[C@@H](C)C[C@@H](C)C1	13827307	YYWYZLTUHDYMMQ-PHIMTYICSA-N	296.867	4.323	0	40	CIAB	
CCc1ccccc1NC(=O)[C@@H](C)Oc1cccc(C)c1C	20483754	QMGRLWYWYIJLNJ-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
c1ccc2cc(CNc3ccc4c(c3)OCCO4)ccc2c1	20827833	GDZBWKZCHHVXSC-UHFFFAOYSA-N	291.350	4.223	0	40	CIAB	
CC(C)C(=O)Nc1ccccc1CN(C)C1CCCCC1	37099243	KJLDBYYMGZQZPD-UHFFFAOYSA-N	288.435	4.046	0	40	CIAB	
Nc1ccc(-c2nc3ccc(Cl)cc3s2)cc1	39964927	BZZOPZVSATZUNJ-UHFFFAOYSA-N	260.749	4.199	0	40	CIAB	
CCC(C)(C)c1ccc(OCC[C@H]2CCCNC2)cc1	42773180	JAUMAAHLMXQRTD-OAHLLOKOSA-N	275.436	4.143	0	40	CIAB	
CSc1cccc(NC(=O)NCc2sccc2C)c1	43156825	CGMQVZFWXHTQGA-UHFFFAOYSA-N	292.429	4.100	0	40	CIAB	
Cc1cccn2cc(C3C4CC5CC(C4)CC3C5)nc12	58420723	FDCRMMDKGGISNJ-UHFFFAOYSA-N	266.388	4.182	0	40	CIAB	
CC[C@@H]1CCCN([C@@H](C)c2c(F)cccc2F)C1	59384413	WTUFKUGXDYGWLD-NWDGAFQWSA-N	253.336	4.148	0	40	CIAB	
Cc1noc(C)c1CN[C@@H](c1cccs1)C(C)(C)C	59578333	YOMIGJLBEGHCHT-AWEZNQCLSA-N	278.421	4.230	0	40	CIAB	
Cc1ccc(-c2cc(-c3ccccc3)nc(N)n2)c(C)c1	71977968	UXJJQFPBXZDCMO-UHFFFAOYSA-N	275.355	4.010	0	40	CIAB	
CCc1ccc(-c2cncc(Br)c2)cc1	72192724	QFDVABOOCLZSDR-UHFFFAOYSA-N	262.150	4.074	0	40	CIAB	
C[C@H]1C[C@@H]([C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[C@@H](O)C[C@H]1C	100770028	UNCFQTHQEXAQIY-IKRCDCNJSA-N	264.453	4.492	0	40	CIAB	biogenic
Cn1cccc/c1=N/c1ccc(Oc2ccccc2)cc1	104416242	XIOHVOPIMQOMDH-HNENSFHCSA-N	276.339	4.050	0	40	CIAB	
CCc1ccc(CC)c(CNC(=O)Nc2ccccc2)c1	223353583	SWLRCDXAGMJQGR-UHFFFAOYSA-N	282.387	4.133	0	40	CIAB	
Cc1cc(-n2cccc2)cc2nc(C(C)(C)C)oc12	226247898	LTYOCPXIJRQYPB-UHFFFAOYSA-N	254.333	4.224	0	40	CIAB	
Cc1cc(-c2ccccc2C)ncc1Br	536954390	PTJDGXKQKMJCAQ-UHFFFAOYSA-N	262.150	4.128	0	40	CIAB	
O=Cc1ccc(-c2ccc(-c3ccc(C=O)s3)o2)s1	335955	OFKNDOCRYWMQIK-UHFFFAOYSA-N	288.349	4.362	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1cccc(Cl)c1	2181297	GWZDIENZNTZJOA-NSHDSACASA-N	253.773	4.495	0	40	CIAB	
CCOc1ccc2[nH]c(C)c(-c3csc(NC)n3)c2c1	2236712	BNXSAGNDPGJFEN-UHFFFAOYSA-N	287.388	4.040	0	40	CIAB	
Nc1c(Cl)cc(SC(F)(F)F)cc1Cl	2540251	JDWPTDLYCZOZOJ-UHFFFAOYSA-N	262.083	4.188	0	40	CIAB	
Fc1ccc(CNCc2ccc(Cl)c(Cl)c2)cc1	4657673	LTIXVJHMZJTRNJ-UHFFFAOYSA-N	284.161	4.422	0	40	CIAB	
CCCCN(CCCC)CCP(=O)(OCC)OCC	5328612	QYXJWQHLESOQAO-UHFFFAOYSA-N	293.388	4.155	0	40	CIAB	
CCCCN(CCCC)C(=O)c1ccc(C)c(C)c1	5419392	OFJQRMLHDNTRSS-UHFFFAOYSA-N	261.409	4.346	0	40	CIAB	
O=C(CCC1CCCC1)N[C@H]1CCCc2ccccc21	6602527	UARKXUFURDYIQZ-KRWDZBQOSA-N	271.404	4.151	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1cccc2ncccc12	8984173	RJZNVYBTNCDHTJ-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
O=C(Nc1ccccc1F)c1ccc(SC(F)F)cc1	10366721	IDMUXQKXJJXITR-UHFFFAOYSA-N	297.301	4.393	0	40	CIAB	
O=C(NCCSc1ccc(Cl)cc1)C1CCCCC1	13716886	PQILOWSVXXCJLO-UHFFFAOYSA-N	297.851	4.129	0	40	CIAB	
O=C(Nc1ccc(O)cc1)Nc1cccc2ccccc12	19015514	LMCXEBYRANBODB-UHFFFAOYSA-N	278.311	4.189	0	40	CIAB	
Cc1cccc(CNCc2ccc3ccccc3c2)c1	21060577	RSVJOJXSACALAX-UHFFFAOYSA-N	261.368	4.438	0	40	CIAB	
CCc1c(C=O)c(C)n(-c2ccc(C)cc2C)c1C	22122184	MVSJXSWSKCFOCP-UHFFFAOYSA-N	255.361	4.086	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1cc(F)ccc1F	22561310	KVRCBXDHKITVKK-UHFFFAOYSA-N	275.298	4.088	0	40	CIAB	
C=C1c2ccccc2NC(=O)N1[C@H](C)c1ccccc1F	25045899	VWSBUZYOLQEMFY-LLVKDONJSA-N	282.318	4.405	0	40	CIAB	
Cc1cccc(C)c1C(=O)c1cnc2ccccc2c1	45028979	MSUJKOXJYZGCGZ-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
ClC1(Cl)[C@H]2CC[C@@H]3[C@@H](CC[C@@H]21)C3(Cl)Cl	55388238	NKVPORTUSHMWBV-KVFPUHGPSA-N	274.018	4.400	0	40	CIAB	
CC[C@@H]1CCCCN1c1nc2ccccc2nc1Cl	72207586	ODPPZUHRNKPUKI-LLVKDONJSA-N	275.783	4.052	0	40	CIAB	
Cc1cccc(C)c1OCc1nc2c(C)cccc2[nH]1	76555575	VJWZDBVZMHKOAO-UHFFFAOYSA-N	266.344	4.067	0	40	CIAB	
C/C(CCO[C@@H]1CCCCO1)=C(\C)[Si](C)(C)C	195426689	SIOSZXOSJSIFQC-WUFNSSIPSA-N	256.462	4.134	0	40	CIAB	
CNc1cc(C)c2oc(-c3cccc(C)c3)nc2c1	226270094	VOJMQTHVGHEUGI-UHFFFAOYSA-N	252.317	4.153	0	40	CIAB	
CCOc1ccc2oc(=O)c(-c3ccccc3)c(C)c2c1	58021	CHIWAOUCHWQWAQ-UHFFFAOYSA-N	280.323	4.167	0	40	CIAB	biogenic
Fc1ccc(-c2csc3nc4ccccc4n23)cc1	390331	PQGFHNKCVILJTK-UHFFFAOYSA-N	268.316	4.355	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc3ncccc23)c(Cl)c1	556413	BIMCAKOFBOHFJR-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
COc1ccc(C(=O)OC[C@@H]2[C@@H](C=C(C)C)C2(C)C)cc1	1663805	PNZPHGKEBJTBTF-HZPDHXFCSA-N	288.387	4.090	0	40	CIAB	
COc1cccc(CCC(=O)c2cc(F)cc(Cl)c2)c1	2516527	BNZPDNQHIIQEJO-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
Cc1cc2occ(-c3ccccc3)c(=O)c2cc1Cl	2581718	FFBRGLCFFSFBHQ-UHFFFAOYSA-N	270.715	4.422	0	40	CIAB	biogenic
Cc1sc2nc(-c3cccnc3)nc(Cl)c2c1C	3311525	OKMOUSJGXYXWHP-UHFFFAOYSA-N	275.764	4.024	0	40	CIAB	
CC1(C)[C@@H](CCc2ccccc2)CC[C@@]1(C)C(=O)O	3846023	AKUSVKCJCIBVQM-YOEHRIQHSA-N	260.377	4.146	0	40	CIAB	biogenic
CCOc1ccc(CNc2ccc(F)cc2)cc1Cl	6963980	GDUWYQVRRGHUCV-UHFFFAOYSA-N	279.742	4.490	0	40	CIAB	
CCOc1cccc(CNC2CCCCCCC2)c1	7523449	PFFSZEMQXSZBMU-UHFFFAOYSA-N	261.409	4.288	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)c1cc2c(s1)CCC2	7652451	NGDGIYJZHPTXDP-UHFFFAOYSA-N	277.776	4.143	0	40	CIAB	
C[n+]1c(/C=C/c2ccccc2Cl)ccc2ccccc21	8614629	DCDGMRPHKJYHLR-ZRDIBKRKSA-N	280.778	4.488	0	40	CIAB	
Cc1coc(C)c1C(=O)Nc1ccc(C(C)C)cc1	9764034	LCZZHTDWSSYJTH-UHFFFAOYSA-N	257.333	4.272	0	40	CIAB	
Cc1cccc(NC(=O)[C@H]2CCCc3ccccc32)c1C	12983844	REHBLPMSIJLARK-KRWDZBQOSA-N	279.383	4.362	0	40	CIAB	
Nc1ccc(Oc2ccc(F)cc2)cc1C(F)(F)F	14630392	JYXYSTKHJJWGRL-UHFFFAOYSA-N	271.213	4.219	0	40	CIAB	
Cc1ccc(C)c(NC(=S)N2c3ccccc3C[C@H]2C)c1	17024137	NDSDXVYSXVFKPN-CQSZACIVSA-N	296.439	4.451	0	40	CIAB	
CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(C)c(C)c1	20494401	ONDDJZMKQUQEQP-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
CSc1cccc(NC(=O)c2ccc(F)c(F)c2F)c1	28210911	XSBQOQBXLCFCLH-UHFFFAOYSA-N	297.301	4.078	0	40	CIAB	
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)NC1CCCCC1)C2	35193798	GZQSSSPAIPVQJC-MRRJBJDNSA-N	279.424	4.260	0	40	CIAB	
Cc1cc(C)c(C(=O)CCc2ccccc2)c(C)c1	37354227	KTAQHHHNOSPQDX-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
CCCN(CCC)Cc1ccccc1Br	42222022	AYZHXGDBHUCBSP-UHFFFAOYSA-N	270.214	4.071	0	40	CIAB	
Cc1ccc(C(=O)c2cncc3ccccc23)cc1C	45028931	LGWWIZAPONXZND-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
Cn1c(SCc2ccc(F)cc2)nc2ccccc21	47819474	QEFYOUKRWYPDAL-UHFFFAOYSA-N	272.348	4.005	0	40	CIAB	
Cc1ccccc1[C@@H]1CCCN1Cc1noc(C(C)(C)C)n1	48276402	AOZQRYQCMHPUBE-HNNXBMFYSA-N	299.418	4.013	0	40	CIAB	
CCSc1ccc([C@H]2CCCCN2C(C)C)cn1	72217142	AAEGRUHPTFIWNR-CQSZACIVSA-N	264.438	4.129	0	40	CIAB	
Cc1cc([C@@H](O)c2ccccc2)cnc1Oc1ccccc1	72222123	HFIMJWVVFIDDDY-SFHVURJKSA-N	291.350	4.264	0	40	CIAB	
CCC[C@H](O)c1nc2ccccc2n1CC1CCCCC1	76556499	JEVPVBCUTHCYQM-KRWDZBQOSA-N	286.419	4.450	0	40	CIAB	
CCCCOc1cc(C)c(Br)c(C)c1	95915448	TZILHQINDNOUDY-UHFFFAOYSA-N	257.171	4.245	0	40	CIAB	
Cc1ccc(CN[C@H](CSC(F)(F)F)C(C)C)cc1	95918286	ZFFNJJJTNTUQSD-CYBMUJFWSA-N	291.382	4.362	0	40	CIAB	
CC[C@@H](NC(=O)Cc1ccc(F)cc1)c1ccc(C)cc1C	222616534	IYHUWVZEXRPKBW-GOSISDBHSA-N	299.389	4.253	0	40	CIAB	
Brc1cc(SCc2ccccc2)ccn1	1776010996	OGBMBHYBUVKFJW-UHFFFAOYSA-N	280.190	4.136	0	40	CIAB	
Clc1ccc(CSc2ncccn2)c(Cl)c1	53065	MTPGUBKMTXCBKZ-UHFFFAOYSA-N	271.172	4.076	0	40	CIAB	
Cc1ccc(S(=O)c2ccc(C)c(C)c2)cc1C	84220	XOXIKTPTJGGZHG-UHFFFAOYSA-N	258.386	4.087	0	40	CIAB	
CCCc1cc(=O)oc2cc3oc4c(c3cc12)CCCC4	95156	BBIAXUCFGOSBEZ-UHFFFAOYSA-N	282.339	4.371	0	40	CIAB	biogenic
Cc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1	335670	KDCDJFFLXNBDOV-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
O=C(O)c1cccc(NC2=Nc3cccc4cccc2c34)c1	522497	WFWFLOQMEVXRRK-UHFFFAOYSA-N	288.306	4.042	0	40	CIAB	
CCOP(=O)(OCC)C(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C	1697671	BYGDBCMGZZOCDK-RYUDHWBXSA-N	288.324	4.018	0	40	CIAB	
O=C1Nc2ccccc2/C1=C/c1cccc(C(F)(F)F)c1	3045394	LIMOQRVAXSBVEW-LCYFTJDESA-N	289.256	4.198	0	40	CIAB	
Cc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@H](c1cccs1)N2	4245200	IHRUTULGRMGZGQ-IUIKQTSFSA-N	271.385	4.301	0	40	CIAB	
CCCCC(=O)Nc1nc2c(C)ccc(C)c2s1	4331269	OHUCZHZEOOKAPC-UHFFFAOYSA-N	262.378	4.042	0	40	CIAB	
C(=C/c1cccs1)\c1nnc(-c2cccs2)o1	4657175	ATTAMZJQOVRIKQ-AATRIKPKSA-N	260.343	4.030	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)Cc1ccc(Cl)cc1	5597359	GEIHIXXQRXFNDF-ZDUSSCGKSA-N	281.827	4.215	0	40	CIAB	
CSc1nc2ccc(NC(=O)C3CCCC3)cc2s1	6585040	YORBLLOBXHCWSP-UHFFFAOYSA-N	292.429	4.147	0	40	CIAB	
Cc1ccc(NC2=NN=C(c3ccccc3)CS2)cc1C	6627653	OKQXDAHVNCYPGO-UHFFFAOYSA-N	295.411	4.222	0	40	CIAB	
O=C(Nc1ncc(Cc2ccccc2)s1)[C@H]1CC=CCC1	8039720	DKLCLODHNRVVRW-AWEZNQCLSA-N	298.411	4.029	0	40	CIAB	
CN(C(=O)C1(c2cccs2)CCCC1)c1ccccc1	12157394	NWIDOYMZHMIIAU-UHFFFAOYSA-N	285.412	4.223	0	40	CIAB	
C[C@H](CC(=O)Nc1ccc2c(c1)CCC2)c1ccccc1	12903906	XINBNCRXCCWVLX-CQSZACIVSA-N	279.383	4.308	0	40	CIAB	
C[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C)C1(C)O	13424373	PPULLACTYCCYOK-OHDICMOHSA-N	295.426	4.095	0	40	CIAB	
Cc1ccc(OCCN[C@H](C)c2ccccc2)cc1C	19737856	GACMUGGVXOTCHG-MRXNPFEDSA-N	269.388	4.033	0	40	CIAB	
CCc1nc2ccc(NC(=O)C3CCCCC3)cc2s1	22255020	GAFAADBBQLEYDC-UHFFFAOYSA-N	288.416	4.378	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)c1cc(C)c(C)s1	24005020	LIMZHAPESHFEDL-UHFFFAOYSA-N	263.337	4.065	0	40	CIAB	
Cc1cc(C)c(NC(=O)Nc2ccc(F)cc2)c(C)c1	28629245	WNKGGKCLEBNLDS-UHFFFAOYSA-N	272.323	4.395	0	40	CIAB	
O=C(NC1CCCCCCC1)c1cc(-c2ccccc2)no1	33147848	FZZIULYTKGXPHJ-UHFFFAOYSA-N	298.386	4.184	0	40	CIAB	
Nc1ccc(Oc2ccnc3cc(Cl)ccc23)c(F)c1	37064946	VSNSWGXNBFVTMB-UHFFFAOYSA-N	288.709	4.402	0	40	CIAB	in-vitro
O=Cc1cc(F)ccc1Oc1ccc(Br)cc1	37234538	BABAQHLJAZHRNY-UHFFFAOYSA-N	295.107	4.193	0	40	CIAB	
O=C(NCCSC1CCCC1)Nc1ccccc1Cl	40095589	REZBBLUULHYBQA-UHFFFAOYSA-N	298.839	4.137	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)COc1ccc(Cl)cc1	59240558	JLCOAXRTPFPBJD-UHFFFAOYSA-N	297.826	4.050	0	40	CIAB	
O=C(NC1CCCC1)c1cc(-c2cccs2)cs1	72243210	FRIBONHQWHILKM-UHFFFAOYSA-N	277.414	4.149	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)/C=C/c2ccc(C)cc2)cc1	78457759	MLYBUROHNHSKAJ-UKYUDJEDSA-N	293.410	4.448	0	40	CIAB	
Cc1nc(C(C)C)c(C(=O)Nc2ccc3[nH]ccc3c2)s1	96232211	QKDHWJDBBIGOOC-UHFFFAOYSA-N	299.399	4.309	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@H](C)c2ccccc2C)cc1C	224906421	JPSYOWGLKGAOHR-QGZVFWFLSA-N	295.426	4.422	0	40	CIAB	
CCC[C@H](C)C(=O)c1ccc(F)cc1C(F)(F)F	382692181	AGXFRJDGJBJVSD-QMMMGPOBSA-N	262.246	4.463	0	40	CIAB	
CCCc1cnc(NC(=O)[C@H]2CCC[C@H]2CCC)s1	1535221798	FZFLUMSGMVTZKC-YPMHNXCESA-N	280.437	4.251	0	40	CIAB	
Cc1ccccc1C(=O)N1CC2(CC(c3ccccc3)C2)C1	1775969710	HPMWJZKWWYQOOW-UHFFFAOYSA-N	291.394	4.015	0	40	CIAB	
Cc1ccc(Nc2cc([C@]3(C)CCC(=O)O3)cs2)cc1	234075	OUEGDUSUJGRWGY-INIZCTEOSA-N	287.384	4.352	0	40	CIAB	
C/C=C/C(=O)OC1CCC(C2CCCCC2)CC1	1596175	KGMICROLSCJOKN-QHHAFSJGSA-N	250.382	4.245	0	40	CIAB	
CC[C@@H](Cc1ccccc1)C1=NC(C)(C)C[C@H](C)O1	1619078	MCQOYFQWZNVEOK-ZFWWWQNUSA-N	259.393	4.241	0	40	CIAB	
O=C(CCc1ccccc1)c1cccc(Br)c1	2516324	XFTYDZGMRWJHKU-UHFFFAOYSA-N	289.172	4.265	0	40	CIAB	
Cc1csc(NC(=O)c2ccc(Cl)c(Cl)c2)n1	3083175	XAGRSKSHNRMREU-UHFFFAOYSA-N	287.171	4.011	0	40	CIAB	
Cc1cccc(SCC(=O)Nc2cccc(Cl)c2)c1	4118298	LYYIDXSMZONOAK-UHFFFAOYSA-N	291.803	4.379	0	40	CIAB	
CC(C)c1ccccc1-n1c(=S)[nH]c2ccccc2c1=O	4864086	XIYXIQQMPMMCBD-UHFFFAOYSA-N	296.395	4.172	0	40	CIAB	
COC1=CCC2=C(C1)[C@@]1(C)CCC[C@@](C)(CO)[C@H]1CC2	5104824	HZISAJKZLQVPKZ-FGTMMUONSA-N	276.420	4.206	0	40	CIAB	
CCOc1ccc(Oc2ccc(NC(=O)CC)cc2)cc1	6599237	JOIHINRMAUQHRY-UHFFFAOYSA-N	285.343	4.226	0	40	CIAB	
C[C@H](NC(=S)Nc1ccc(F)cc1)c1ccc(F)cc1	7676254	FIFGRKSHOXTIPV-JTQLQIEISA-N	292.354	4.012	0	40	CIAB	
O=C(Nc1cccc(-c2nc3c(s2)CCCC3)c1)C1CC1	14119610	PNVOKJPPNKAAAB-UHFFFAOYSA-N	298.411	4.037	0	40	CIAB	
CCOC(=O)c1cc2ccc(C(F)(F)F)cc2s1	40448023	ZBTGOVLGERAGEH-UHFFFAOYSA-N	274.263	4.097	0	40	CIAB	
Cc1cccc(-c2cc(-c3cccc(C)c3)nc(N)n2)c1	71978233	ZPQZQDCHDUKYGM-UHFFFAOYSA-N	275.355	4.010	0	40	CIAB	
Cc1nc(Oc2ccccc2)ccc1[C@@H](O)c1ccccc1	72224202	KLYLZGOVVNPPQR-IBGZPJMESA-N	291.350	4.264	0	40	CIAB	
Cc1cccnc1CN[C@H]1CC=C(c2ccc(F)cc2)CC1	95466868	RFNMAXWLXDNPSR-SFHVURJKSA-N	296.389	4.255	0	40	CIAB	
O=C(O)c1cc(C(F)(F)F)c(Cl)c2ccccc12	95611727	OSSUTHYGLYQBNB-UHFFFAOYSA-N	274.625	4.210	0	40	CIAB	
Cc1ccc2c(c1)C1(CC2)CCN(Cc2ccoc2)CC1	96052540	PDWHNNJHOPWOIP-UHFFFAOYSA-N	281.399	4.068	0	40	CIAB	
C[C@@H](NCCc1ccc(O)cc1)c1cccc2ccccc12	96999130	VFSHGKAMVHEDMO-OAHLLOKOSA-N	291.394	4.439	0	40	CIAB	
COc1cccc([C@H]2C[C@H]3C[C@H]2C(C)(C)[C@@H]3C)c1O	100413249	IIONSYMKCJTBCD-ZMJPVWNMSA-N	260.377	4.187	0	40	CIAB	
CCc1ccc(CC)c(CNC(=O)c2cc(C)ccc2C)c1	222956756	YUNWRNADHQJTGF-UHFFFAOYSA-N	295.426	4.358	0	40	CIAB	
CC[C@H](NC(=O)C1CCCC1)c1ccc2c(c1)CCCC2	223131481	DMEAZDHGWXGFTL-SFHVURJKSA-N	285.431	4.323	0	40	CIAB	
O=C(Nc1ccccc1Sc1ccccc1)c1cnco1	224061977	SIHREIODTOYPAL-UHFFFAOYSA-N	296.351	4.078	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)CCc2ccc(F)cc2)cc1	225321467	XNMBGOBVWMKQGU-CQSZACIVSA-N	299.389	4.198	0	40	CIAB	
CC(C)(C)c1ccc(O)c2c(Cl)c(C(=O)O)sc12	228953305	ADHSYXSIGSXVAC-UHFFFAOYSA-N	284.764	4.256	0	40	CIAB	
CCC[C@](C)(C(C)=O)C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C	245239930	NJPSIRBHIZWYBR-KMANFZQXSA-N	296.451	4.386	0	40	CIAB	
CC(C)(C)Oc1ccc(C(=O)COCc2ccccc2)cc1	382677043	WRIDXZCALOULFQ-UHFFFAOYSA-N	298.382	4.263	0	40	CIAB	
O=C(O)c1ccc(-c2ccsc2)c(C(F)(F)F)c1	1775937703	CMMVEZZYOACBRY-UHFFFAOYSA-N	272.247	4.132	0	40	CIAB	
O=C1C[C@@H](c2ccc(Cl)cc2)Oc2ccccc21	85958	WPHGNXFETYBHNT-HNNXBMFYSA-N	258.704	4.047	0	40	CIAB	
CC[C@@H](C)c1ccc(NC(=O)c2ccoc2C)cc1	253808	ZDHNEXYNTVEPPY-LLVKDONJSA-N	257.333	4.354	0	40	CIAB	
CC(=O)c1ccc(Nc2nc(=S)[nH]c3ccccc23)cc1	425536	SBQJUXCLJGYIRE-UHFFFAOYSA-N	295.367	4.239	0	40	CIAB	
Cc1ccc(OC(=S)Nc2ccc(Cl)cc2)cc1	481165	JIGBJVHYEQTADP-UHFFFAOYSA-N	277.776	4.424	0	40	CIAB	
NC(=O)[C@@H](CCc1cccc2ccccc12)c1ccccc1	1599958	ZWMHQBQVNPEJSO-IBGZPJMESA-N	289.378	4.042	0	40	CIAB	
Fc1ccc2nncc(/C=C/c3ccccc3F)c2c1	1602207	IEHNGXVRTVWHOM-AATRIKPKSA-N	268.266	4.078	0	40	CIAB	
Cc1cccc(C(=O)CCc2c(C)cccc2C)c1	2517577	FNHKBEJABNXEQO-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Cc1cccc(NC(=O)CNc2cccc3ccccc23)c1	3432571	MTWSPIJZTUSCIY-UHFFFAOYSA-N	290.366	4.199	0	40	CIAB	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)CC[C@H]21	5029083	OXLWUQRYCMJFSG-UWWPHRKUSA-N	264.409	4.325	0	40	CIAB	
C[C@@H](NC(=O)c1ccccc1F)c1cccc2ccccc12	5532815	CHTBEANQNSQQGK-CYBMUJFWSA-N	293.341	4.470	0	40	CIAB	
COc1ccc(C)cc1NC(=O)CCCc1cccs1	5701347	QETMGEYJKUMNFI-UHFFFAOYSA-N	289.400	4.027	0	40	CIAB	
CC[C@]12CCC3=C(CCc4cc(OC)ccc43)[C@@H]1CC[C@@H]2O	5955071	VOVSXUVLXBTVLM-UFYCRDLUSA-N	298.426	4.356	0	40	CIAB	
C[C@@H](NC(=O)c1ccco1)c1ccc(Cl)cc1Cl	7407731	QMKZDUUPHPLFKS-MRVPVSSYSA-N	284.142	4.077	0	40	CIAB	
CSc1ccc(C(=O)Nc2cccc3cccnc23)cc1	7718072	AZBTYNSVTJHZCK-UHFFFAOYSA-N	294.379	4.209	0	40	CIAB	
CC[C@@H](NC(=O)c1cccc(C)c1)c1ccc(C)cc1	7792558	YEEPTTOLOYXFNY-QGZVFWFLSA-N	267.372	4.185	0	40	CIAB	
O=C(Nc1ccc(F)cc1)c1cc2cc(Cl)ccc2o1	8007343	ABNLUKRAZQFLHB-UHFFFAOYSA-N	289.693	4.478	0	40	CIAB	
CC(C)(C)c1ccc(-c2noc(-c3cccc(N)c3)n2)cc1	8701890	LAKDEHBXYSLWSR-UHFFFAOYSA-N	293.370	4.283	0	40	CIAB	
CC(C)(C)c1ccc(C(=S)NCCc2ccccc2)cc1	9188102	ZSVSPSFPHWZBIH-UHFFFAOYSA-N	297.467	4.492	0	40	CIAB	
C[C@H]1CCc2c(C(=O)N[C@H](C)c3ccccc3)csc2C1	11689777	DNXLHMQRTPEMBR-QWHCGFSZSA-N	299.439	4.364	0	40	CIAB	
CC(=O)N1CCO[C@]1(C)[C@H]1CC=C(CCC=C(C)C)CC1	12296177	JPZZOYNSEBWLKQ-ZWKOTPCHSA-N	291.435	4.054	0	40	CIAB	biogenic
Cc1nc2ccccn2c1Sc1ccc(Cl)cc1	12560186	QAXKGDJVNACEMR-UHFFFAOYSA-N	274.776	4.447	0	40	CIAB	
Cc1ccc(C)c([C@H](C)NC(=O)c2c(F)cccc2F)c1	13329606	BTZGYISWIOUZQL-LBPRGKRZSA-N	289.325	4.073	0	40	CIAB	
CC[C@@H](Oc1ccccc1C)C(=O)Nc1cc(C)ccc1C	13994634	IIWWOECMADSZCB-QGZVFWFLSA-N	297.398	4.408	0	40	CIAB	
Cc1cccc(C)c1O[C@H](C)c1nc2ccc(F)cc2[nH]1	16903966	ACTFDDNQWFSZKH-GFCCVEGCSA-N	284.334	4.459	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2ccccc2C)cc1C	17963581	LFRLDABIDULGEZ-OAHLLOKOSA-N	267.372	4.103	0	40	CIAB	
c1ccc(CCNCc2cccc3ccccc23)cc1	19998765	CVKSLLNYWREMPN-UHFFFAOYSA-N	261.368	4.172	0	40	CIAB	
O=C(O)c1ccccc1Nc1c(Cl)cc(O)cc1Cl	21981192	MAKGCICPFLLCNE-UHFFFAOYSA-N	298.125	4.141	0	40	CIAB	
CC[C@@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O	33902870	SBLHOJQRZNGHLQ-WAXPSYRMSA-N	286.415	4.087	0	40	CIAB	
c1ccc([C@H](Nc2ncnc3ccccc23)C2CC2)cc1	40040176	IVMUJYZUGBFSJM-KRWDZBQOSA-N	275.355	4.193	0	40	CIAB	
CCc1cccc(C)c1NC(=O)NCc1ccc(C)cc1	40095908	UPXNFNZDGNRJRU-UHFFFAOYSA-N	282.387	4.188	0	40	CIAB	
Cc1ccc(F)c(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1	40099205	YQUPEJYOTKBUOV-KBPBESRZSA-N	290.382	4.178	0	40	CIAB	
CCc1ccc(NC(=O)COc2cc(C)cc(C)c2C)cc1	40868496	YBSQAQOTOBXZPA-UHFFFAOYSA-N	297.398	4.192	0	40	CIAB	
Cc1ccc(Oc2ccc(NC(=O)c3ccco3)cn2)cc1	41305091	PTNKCQUBKBEJAR-UHFFFAOYSA-N	294.310	4.028	0	40	CIAB	
CC(C)N1CCC[C@H]1c1cccnc1NC1CCCCC1	72214018	SREZSWRECUTNQX-KRWDZBQOSA-N	287.451	4.372	0	40	CIAB	
Sc1ncccc1[C@@H]1CCCCN1Cc1ccccc1	72217088	TUYGFYUSNIYPBS-INIZCTEOSA-N	284.428	4.098	0	40	CIAB	
Cc1cc(Cl)ncc1[C@@H]1CCCCN1CC(C)C	72217862	FZWGSUBQUXYYNP-AWEZNQCLSA-N	266.816	4.226	0	40	CIAB	
CC[C@@H](NC(=O)CCc1ccc(F)cc1)c1ccccc1C	223198788	IRZMBPWFLLLPEQ-GOSISDBHSA-N	299.389	4.334	0	40	CIAB	
Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCCC(C)C)c1	223205196	JHIYNDATWQBSTL-HNNXBMFYSA-N	291.435	4.048	0	40	CIAB	
CCC[C@@H](C(=O)OC)N1c2ccccc2[C@@H](C)CC1(C)C	223218754	ORFHILXBGKDLQY-BBRMVZONSA-N	289.419	4.121	0	40	CIAB	
CC(C)N1NC2(CCCCCCCCCCC2)NC1=S	225351857	ICUFHOYSNMRUHT-UHFFFAOYSA-N	297.512	4.091	0	40	CIAB	
Cc1ccc(NC(=S)NC(C)(C)Cc2ccccc2)cc1	225457092	BBBDAXWIEAXAEX-UHFFFAOYSA-N	298.455	4.303	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2cc(C)c(C)cc2C)cc1	225646530	DKGZSRNHGCGRHD-INIZCTEOSA-N	281.399	4.411	0	40	CIAB	
CSc1cccc(NC(=O)Cc2ccc(C)cc2C)c1	225840084	BQDSTZBWFAVKAJ-UHFFFAOYSA-N	285.412	4.207	0	40	CIAB	
CCn1cc(Br)c(-c2ccc(Cl)s2)n1	249685712	GDVHDDFLMORLCT-UHFFFAOYSA-N	291.601	4.047	0	40	CIAB	
Cc1ccccc1C(=O)Nc1nc(-c2ccccc2)cs1	134126	RDJMMDYRUBMLRL-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
O=C(O)c1cccc(Sc2ccc(Cl)cc2)c1	346531	LQFNROLSBSOEDD-UHFFFAOYSA-N	264.733	4.189	0	40	CIAB	
CCOc1ccc(C(=O)Oc2cccc3ccccc23)cc1	362119	ZVJXLRJJELWYEV-UHFFFAOYSA-N	292.334	4.458	0	40	CIAB	
CC(=O)Nc1cccc(-c2nc(-c3ccccc3)cs2)c1	1397295	VSGCQFITPNSZGT-UHFFFAOYSA-N	294.379	4.436	0	40	CIAB	
Cc1c(O)ccc2c1OC[C@@H](c1ccc(Cl)cc1)C2	1611950	PLZKEXVBQYMDNN-ZDUSSCGKSA-N	274.747	4.073	0	40	CIAB	
Cc1ccccc1[C@H](CC(=O)O)[C@@H](C)c1ccccc1	1691192	TWGQPRNXJMVQSN-WMLDXEAASA-N	268.356	4.357	0	40	CIAB	
CC[C@H](C)CC1(C(=O)OCCN(CC)CC)CCCCC1	1719282	LKBBXGQZBJNDSV-INIZCTEOSA-N	297.483	4.258	0	40	CIAB	
CCc1cc2c(Nc3cccc(O)c3)nc(C)nc2s1	4934837	PRLHRCJSYAXPNZ-UHFFFAOYSA-N	285.372	4.011	0	40	CIAB	
CC[C@@H](C)NCc1ccc(OCc2ccccc2)cc1	5907283	NDQFYTAWDJPGQB-OAHLLOKOSA-N	269.388	4.154	0	40	CIAB	
CCCn1c(NC(=O)CCC2CCCC2)nc2ccccc21	6653199	SSMVGPRTJQNGHD-UHFFFAOYSA-N	299.418	4.355	0	40	CIAB	
CCCn1c(NCc2ccccc2C)nc2ccccc21	6752538	WOISEIGEHRROAR-UHFFFAOYSA-N	279.387	4.367	0	40	CIAB	
C[C@H]1CCC[C@@H](NC(=S)Nc2ccc(Cl)cc2)[C@@H]1C	6824503	KJNPFURYECCRBI-MISXGVKJSA-N	296.867	4.451	0	40	CIAB	
C[C@H]1C[C@@H]1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1	7723711	AIBUKASVROXORP-KWQFWETISA-N	292.791	4.058	0	40	CIAB	
Cc1ccc2nc(C)c(CN(C)C3CCCCC3)c(O)c2c1	8662396	CCQGEJNZPXYJQI-UHFFFAOYSA-N	298.430	4.322	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@H](C)Oc2cc(C)ccc2C)c1	13710196	WVRZLALOROQLGK-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
O=C(Nc1ccc(F)cc1F)c1ccc2c(c1)CCCC2	14796146	WQHADNKIIMPUPD-UHFFFAOYSA-N	287.309	4.096	0	40	CIAB	
Cc1cnccc1CN[C@H]1[C@H](c2ccccc2)[C@@H]2CCC[C@H]21	19239545	GAOIPVOSZLYRCS-UAFMIMERSA-N	292.426	4.062	0	40	CIAB	
COc1cc2c(cc1O)[C@@H](c1ccc(O)cc1)[C@H](C)[C@@H](C)C2	35465255	ZZNLYJRVCVLQOY-AVCJSFLBSA-N	298.382	4.067	0	40	CIAB	biogenic,in-vitro
CSc1ccc(NC(=O)N(C)C2CCCCC2)cc1	40104228	BPKGRJPFQPDDGN-UHFFFAOYSA-N	278.421	4.205	0	40	CIAB	
O=C(Nc1ccc(Nc2ccccc2)cc1)c1cc[nH]c1	68260698	RFVLWBFMLXYKOP-UHFFFAOYSA-N	277.327	4.011	0	40	CIAB	
Cc1cccc(C(=O)c2ccnc3ccccc23)c1C	83328047	QLBRTLUEXUDFEK-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
Fc1ccc(SCc2c(F)cccc2F)cc1	95733181	UQDOJRLFYBOWMS-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccccc1OC(F)F	102326895	FNRZPLHJEZQMDB-SRVKXCTJSA-N	295.329	4.053	0	40	CIAB	
O=C(Cc1cccc(Cl)c1)N[C@H]1CCCc2ccccc21	224011225	YMSLTBPGVREPKA-KRWDZBQOSA-N	299.801	4.076	0	40	CIAB	
CCC[C@@H](C)C(=O)c1ccc(Br)cc1C	233272322	DVOOIOOBNBUJRQ-SECBINFHSA-N	269.182	4.376	0	40	CIAB	
CCOc1cc2c(cc1OCC)[C@@H](C(CC)CC)NCC2	34606	KZMXNWOCGHUYSJ-GOSISDBHSA-N	291.435	4.107	0	40	CIAB	
Cc1ccc(N2CCS[C@H]2c2cccs2)cc1	53584	GYTGKKSCMZWRAY-AWEZNQCLSA-N	261.415	4.309	0	40	CIAB	
CCOc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1	151890	IBEJUNYGXPQGFY-UHFFFAOYSA-N	298.411	4.340	0	40	CIAB	
Cc1sc2ncnc(Nc3ccccc3F)c2c1C	215474	QVDXMPBRWJUEAF-UHFFFAOYSA-N	273.336	4.191	0	40	CIAB	
CCCC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O	424229	OIZBPUZDOYEPKN-UHFFFAOYSA-N	285.126	4.083	0	40	CIAB	
c1ccc(-c2ccc3c(c2)c2c4n3CCN[C@@H]4CCC2)cc1	1300332	ZSJHCDGFMRJUFK-GOSISDBHSA-N	288.394	4.289	0	40	CIAB	
Cc1c(C(=O)NCC(C)C)oc2c1ccc1ccccc12	3338563	PAGUSLBPCCPCQF-UHFFFAOYSA-N	281.355	4.280	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2c(F)cccc2Cl)c1	3478942	ZMPLTGFLMPUAPB-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
N#CNC(c1ccccc1)(c1ccccc1)c1ccccc1	5496682	HONIKRPEAJFOTR-UHFFFAOYSA-N	284.362	4.049	0	40	CIAB	
O=C(Nc1ccccc1)N(Cc1ccco1)Cc1ccco1	6597668	FQFGTOKWJOHYSL-UHFFFAOYSA-N	296.326	4.107	0	40	CIAB	
CCCCOc1ccc(C(=O)Nc2ccccc2)cc1OC	6656691	OBHVGZCHPQYCTD-UHFFFAOYSA-N	299.370	4.126	0	40	CIAB	
CCc1ccccc1NC(=O)[C@@H](CC)Oc1ccc(C)cc1	8041136	FXKLHWXQAXBPOD-GOSISDBHSA-N	297.398	4.354	0	40	CIAB	
Cc1cc(C(=O)c2cc3cc(Cl)ccc3o2)c(C)n1C	12750093	NMDUHMFEKOHORM-UHFFFAOYSA-N	287.746	4.273	0	40	CIAB	
CC[C@@H](NC(=O)c1c[nH]c2ccccc12)c1ccc(C)cc1	12948219	NFEWOSALYVZJDN-QGZVFWFLSA-N	292.382	4.357	0	40	CIAB	
C[C@H](NC(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1	13669612	POEXMCFLQXOQCN-AWEZNQCLSA-N	281.399	4.475	0	40	CIAB	
C[C@H]1C[C@@H](C)CN(C(=O)Nc2cccc3ccccc23)C1	16608485	AIKGYVVYFJMZCT-OKILXGFUSA-N	282.387	4.350	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1ccc(N)cc1Cl	19508541	IOOSAQPFKLPNLJ-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CC(C)=CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1	23041133	KTTLRAZGTNVTNT-INIZCTEOSA-N	289.375	4.059	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1ccc(F)c(F)c1F	28210880	YMUWCLANWYYVJE-UHFFFAOYSA-N	293.288	4.227	0	40	CIAB	
Cc1cccc(NC(=O)Nc2cc(-c3ccccc3)n[nH]2)c1	28304998	OKRSANOEGPRCDY-UHFFFAOYSA-N	292.342	4.029	0	40	CIAB	
CC[C@H](Oc1ccc(C)c(C)c1)C(=O)N(C)c1ccccc1	30863071	CNUFFPFRLSKHKF-SFHVURJKSA-N	297.398	4.124	0	40	CIAB	
O=C(CCN1CCCCCC1)Nc1cccc2ccccc12	32870662	FSQDWOXPUCKSBM-UHFFFAOYSA-N	296.414	4.044	0	40	CIAB	
Cc1cc(C(=O)N2CCC[C@H]2c2ccsc2)c(C)s1	32931117	RQRQFWYNVVILEC-AWEZNQCLSA-N	291.441	4.404	0	40	CIAB	
Cc1ccccc1NC(=O)NCCC1=CCCCC1	40095284	SQKZNTQFQIVDIF-UHFFFAOYSA-N	258.365	4.007	0	40	CIAB	
Cc1cc(C(=O)c2ccc(F)c(F)c2)ccc1Cl	43210112	IVKWIKSMQWPBDK-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Cc1cccc(NCc2ccc(O)c(Br)c2)c1	57997994	VXRFWTMTTVTXSZ-UHFFFAOYSA-N	292.176	4.075	0	40	CIAB	
Clc1ccc(Oc2ccc(Br)cc2)cn1	62465945	PBGDCHOVDABGSB-UHFFFAOYSA-N	284.540	4.290	0	40	CIAB	
Cc1noc(C)c1CNc1ccccc1Cc1ccccc1	70944746	QXFNKYKHYPZFSE-UHFFFAOYSA-N	292.382	4.494	0	40	CIAB	
CC(=O)C[C@@H](C)Sc1cc(Cl)ccc1Cl	82794039	ZJFZIVMYTQXQKY-MRVPVSSYSA-N	263.189	4.453	0	40	CIAB	
COc1c(C)cc(CNCC2(c3ccccc3)CC2)cc1C	84086219	QZRGWKQFBGCRFS-UHFFFAOYSA-N	295.426	4.133	0	40	CIAB	
CCC[C@H](C)C(=O)c1sccc1Br	87630286	CGXVOEWWRALGQA-ZETCQYMHSA-N	261.184	4.130	0	40	CIAB	
O=C(Cc1ccccc1Cl)Nc1cncc2ccccc12	89626202	QLSLOGNKTTVJBC-UHFFFAOYSA-N	296.757	4.069	0	40	CIAB	
CC[C@@H](NC(=O)c1cccc(C)c1)c1ccc(OC)c(C)c1	223339173	IJOZQLCWFQIIEW-QGZVFWFLSA-N	297.398	4.193	0	40	CIAB	
Cc1nc2ccc(C(=O)Nc3ccc(C)c(C)c3)cc2s1	409188599	FIKXCLPCFLALLZ-UHFFFAOYSA-N	296.395	4.474	0	40	CIAB	
Cc1[nH]c(=S)sc1CC(Cl)(Cl)Cl	91114	VKFOYKHWZQRUEP-UHFFFAOYSA-N	262.614	4.027	0	40	CIAB	
O=C(O)Cc1cc(Cl)ccc1Sc1ccccc1	346355	JNEXCGRYJXXNOZ-UHFFFAOYSA-N	278.760	4.118	0	40	CIAB	
Cc1ccc(Sc2nc(C)c3c(n2)CCCC3)cc1	1398559	SQWIWRBRGDLSSP-UHFFFAOYSA-N	270.401	4.123	0	40	CIAB	
COc1ccc2cc([C@@H]3CCC[C@@]3(C)C(=O)O)ccc2c1	1691181	KULGJFWFGLAJQL-FUHWJXTLSA-N	284.355	4.207	0	40	CIAB	
CC[C@H]1C[C@@H](CC(=O)Nc2ccc(F)cc2)C1(C)C	3172142	JDQVMIUTDUYVDV-RYUDHWBXSA-N	263.356	4.227	0	40	CIAB	
Cc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)c(C)c1	6183801	XUPOZVFXHIGJQT-UHFFFAOYSA-N	295.411	4.138	0	40	CIAB	
COC(=O)c1cn(Cc2ccccc2Cl)c2ccccc12	6950837	WDLPSXRTSUCPIX-UHFFFAOYSA-N	299.757	4.130	0	40	CIAB	
Fc1ccccc1CNc1ccccc1C(F)(F)F	8435780	ASCPOHCDSLZUJZ-UHFFFAOYSA-N	269.241	4.457	0	40	CIAB	
C[C@@]1(c2ccc(F)cc2)OC(=O)c2c1ccc1ccccc21	8652394	BHHPKBQKYNWANS-IBGZPJMESA-N	292.309	4.413	0	40	CIAB	
CCOc1cc(F)ccc1NCc1ccc(F)c(F)c1	37091967	VWUVLJRDRTXESZ-UHFFFAOYSA-N	281.277	4.115	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=O)c1cccc(N)c1C	84847547	SRRXLRCHKGGIEZ-GFCCVEGCSA-N	282.387	4.343	0	40	CIAB	
CC(C)c1cc(NCc2ccccc2Cl)no1	95990083	ATIJNXIZZNNWFE-UHFFFAOYSA-N	250.729	4.064	0	40	CIAB	
Cc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O	489026	TWAUNLNWQJMVFD-UHFFFAOYSA-N	270.328	4.454	0	40	CIAB	biogenic
COc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1	519566	WDIUWGRQGCKYNE-UHFFFAOYSA-N	274.323	4.392	0	40	CIAB	biogenic
COc1ccc(-c2cc(-c3ccccc3)no2)cc1	1870232	KKOXXKHZBQIPJF-UHFFFAOYSA-N	251.285	4.017	0	40	CIAB	
Cc1ccc(CCC(=O)c2cccc(F)c2)c(C)c1	2517490	HIRGTXNSUJAYIV-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
Cc1cccc(NC(=O)c2oc3ccccc3c2C)c1	2706697	RLVANYOBGVJLBH-UHFFFAOYSA-N	265.312	4.302	0	40	CIAB	
Clc1ccccc1Oc1cnc2ccccc2n1	3016002	ARCKHELLSLDRAW-UHFFFAOYSA-N	256.692	4.076	0	40	CIAB	
O=C(N[C@@H]1CCCc2ccccc21)c1ccccc1Cl	3334599	GVHVHXBLCKMOBQ-MRXNPFEDSA-N	285.774	4.147	0	40	CIAB	
C[C@H](NC(=O)/C=C/c1ccco1)C12CC3CC(CC(C3)C1)C2	4520405	FYZDHJODBXAXDT-YMBFRKODSA-N	299.414	4.014	0	40	CIAB	
C=CC(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@H]1C	4560607	XXFFHHQQHQUROQ-PBHICJAKSA-N	292.382	4.151	0	40	CIAB	
C=Cn1c(C(=O)C(F)(F)F)ccc1-c1ccc(OC)cc1	4893006	LRLCOAFOFJTHQB-UHFFFAOYSA-N	295.260	4.009	0	40	CIAB	
O=C(c1ccccc1)N1N=C2CCCC[C@H]2C12CCCCC2	5572808	HWUIVTBLWBTGAX-MRXNPFEDSA-N	296.414	4.392	0	40	CIAB	
Cc1ccccc1C(=O)Nc1ccc(OC(F)(F)F)cc1	5711636	QETRKTOGERPVGI-UHFFFAOYSA-N	295.260	4.146	0	40	CIAB	
CCC[C@@H](Nc1ccc(Oc2ccc(C)cc2)cc1)C(=O)O	8702809	AICOBZGVAHFOFV-QGZVFWFLSA-N	299.370	4.453	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)c1cnc(Cl)c(Cl)c1	8987793	DVXDCNRRFWAHSZ-UHFFFAOYSA-N	299.132	4.088	0	40	CIAB	
O=C(N[C@@H](c1ccccc1)C1CC1)c1cc2ccccc2o1	11210164	QTGWXOBFXTZIJX-SFHVURJKSA-N	291.350	4.314	0	40	CIAB	
COc1ccc(/C=C/COc2ccc(C)cc2)cc1	17005700	ZNIKCGPQBGZKDN-ONEGZZNKSA-N	254.329	4.096	0	40	CIAB	
CC(C)c1ccccc1NC(=O)c1ccc(Cl)c(N)c1	19393883	WEURFQRTJVDNKO-UHFFFAOYSA-N	288.778	4.298	0	40	CIAB	
COc1ccccc1O[C@@H](C)c1nc2ccc(C)cc2[nH]1	33004166	ZTRMRAYWEMNTFW-LBPRGKRZSA-N	282.343	4.020	0	40	CIAB	
O=C(COc1ccccc1)c1ccc(Cl)c(Cl)c1	35183922	HMSWQUDJXXFZMY-UHFFFAOYSA-N	281.138	4.255	0	40	CIAB	
COc1ccc(NC(=O)Nc2ccccc2C)cc1Cl	44845274	UIIXVUVNBAESOM-UHFFFAOYSA-N	290.750	4.301	0	40	CIAB	
CCNc1nnc(SCc2c(C)cc(C)cc2C)s1	49151758	MNQIHULKQUDCID-UHFFFAOYSA-N	293.461	4.187	0	40	CIAB	
Cc1cccc(C(=O)Nc2c(C)cccc2C)c1C	57488114	MKPLVOODAXYJAS-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
Cc1cccc(NCn2nc(-c3ccccc3)oc2=S)c1	59475370	WEHMNRQRICDPFR-UHFFFAOYSA-N	297.383	4.251	0	40	CIAB	
Cc1ccc(-c2ccccc2I)cc1	60223821	QAJMEIMSXHIHPE-UHFFFAOYSA-N	294.135	4.267	0	40	CIAB	
COc1cc(CNc2ccc(C)cc2C)cc(Cl)c1O	76273896	PYECJAHKSNBJQM-UHFFFAOYSA-N	291.778	4.283	0	40	CIAB	
CCc1c(Cl)nc(-c2ccc(C)cc2)nc1Cl	111611426	UIVHJSBUAMTMAG-UHFFFAOYSA-N	267.159	4.321	0	40	CIAB	
CCc1ccccc1O[C@H](C)C(=O)Nc1cc(C)cc(C)c1	113954236	KTDMFLFBRBAMOU-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
Cc1cc(CNCC(C)C)c(C)n1[C@@H](C)c1ccccc1	223677683	MSXNQXDDOSRYRY-INIZCTEOSA-N	284.447	4.460	0	40	CIAB	
CCC(C)(C)NC(=O)[C@H](C)Oc1cc(C)ccc1C(C)C	224142532	HLZMHDCZMUKFMC-AWEZNQCLSA-N	291.435	4.191	0	40	CIAB	
C[C@H]1CC(C(C)(C)C2C[C@@H](C)C(N)[C@H](C)C2)C[C@H](C)C1N	255189333	PEFNOPTWQPSGBF-UGFMKICKSA-N	294.527	4.032	0	40	CIAB	
O=c1sc2c(s1)S[C@@H]1Cc3ccccc3[C@@H]1S2	71420	DNKIADAZBCYZOP-BDAKNGLRSA-N	296.463	4.034	0	40	CIAB	
CC(=O)c1ccc(Nc2cc(C)nc3ccccc23)cc1	83876	UBBKSXXYIVHEHC-UHFFFAOYSA-N	276.339	4.489	0	40	CIAB	
CCCN(CCC)C[C@H](O)c1ccc2c3c(cccc13)CC2	1683570	IYBOZZUIHABJFI-IBGZPJMESA-N	297.442	4.094	0	40	CIAB	
CC(C)CC[C@H](CC(=O)O)c1ccc(OC(C)C)cc1	2448288	GJHITIHFMIFOPO-OAHLLOKOSA-N	278.392	4.468	0	40	CIAB	
CCCCOc1ccc(C(=O)Nc2ccccc2C)cc1	3481624	RUEDNCODFZIEAE-UHFFFAOYSA-N	283.371	4.426	0	40	CIAB	
Cc1cc(C)c2c(O)c(CN3CCC[C@H](C)C3)c(C)nc2c1	8717418	JUWTVIWGBFWRRQ-LBPRGKRZSA-N	298.430	4.098	0	40	CIAB	
Cc1ccc(N[C@H](C)c2nnc(-c3ccccc3)o2)cc1	12537529	PPOAVCWMJOOSRX-CYBMUJFWSA-N	279.343	4.218	0	40	CIAB	
CC(C)c1ccc(CCC(=O)N2CCC[C@@H](C)C2)cc1	13671268	QEMNXWGMAGIKFT-OAHLLOKOSA-N	273.420	4.001	0	40	CIAB	
Cc1ccnc(SCc2ccc(Cl)c(Cl)c2)n1	13881134	TXQDTCFNZNYEPJ-UHFFFAOYSA-N	285.199	4.384	0	40	CIAB	
CCc1ccc(NC(=O)Cc2ccccc2Cl)cc1	15080327	MASZVFBDGKAUIX-UHFFFAOYSA-N	273.763	4.084	0	40	CIAB	
CCCNC(=O)/C(=C/c1ccccc1Cl)c1ccccc1	19682999	NFMSJUXTQDBRRP-DTQAZKPQSA-N	299.801	4.407	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@H]2CCCC[C@H]2C)cc1Cl	22189933	PEXRCGPUNJTRCT-CJNGLKHVSA-N	293.838	4.276	0	40	CIAB	
Brc1ccc(SCc2cccnc2)cc1	26286399	ZLGMYRJRXOAISS-UHFFFAOYSA-N	280.190	4.136	0	40	CIAB	
Cc1nc(-c2ccccc2)sc1-c1ccc(Cl)nn1	26420643	XBAPSUIYQOGVJA-UHFFFAOYSA-N	287.775	4.229	0	40	CIAB	
CCOc1ccc(NCc2cccc(OCC)c2)cc1	32118702	FJEOKHLFWAOHHE-UHFFFAOYSA-N	271.360	4.096	0	40	CIAB	
CC[C@H](Nc1cnn(C)c1)c1ccc(Cl)cc1Cl	35737392	SBYRVFFQSJQEGK-ZDUSSCGKSA-N	284.190	4.290	0	40	CIAB	
CC(C)[C@@H](C)N[C@H](C)c1ccc(Br)s1	38002182	QYIXTDJWYWYQCC-RKDXNWHRSA-N	276.243	4.206	0	40	CIAB	
CCCCC[C@H](C)NC(=O)[C@H]1C[C@H](C)Nc2ccccc21	49101511	CVIOQQALQYDSBD-DZKIICNBSA-N	288.435	4.059	0	40	CIAB	
COc1ccc(NC(=O)Nc2cccc(C)c2C)c(C)c1	51355822	HYFLNDIXFVRMCU-UHFFFAOYSA-N	284.359	4.264	0	40	CIAB	
C[C@@H](c1ccccc1)N(C)C(=O)c1ccccc1Cl	57466252	XBSSIWHBWXRGRW-LBPRGKRZSA-N	273.763	4.173	0	40	CIAB	
CSc1nc(Cl)cc(-c2ccc(Cl)cc2)n1	78401145	RJGJCJVXIVPDSK-UHFFFAOYSA-N	271.172	4.172	0	40	CIAB	
O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCC[C@@H]1C1CCCCC1	84525407	MMUPPXGJLRLYSV-GUDVDZBRSA-N	297.442	4.361	0	40	CIAB	
CC[C@@H](C)Oc1ccc(Cl)cc1Br	95915383	GIZGUAHXUCFFOL-SSDOTTSWSA-N	263.562	4.280	0	40	CIAB	
c1ccc2c(c1)CC[C@@H](Sc1nnc(C3CC3)s1)C2	95941673	HGQMBAGFUWHHKM-CYBMUJFWSA-N	288.441	4.065	0	40	CIAB	
COc1ccc([C@H]2C(=O)[C@H](C)SC23CCCCC3)cc1	96191575	LBZHVBMJKXRICI-WFASDCNBSA-N	290.428	4.186	0	40	CIAB	
COc1ccc(Cl)cc1-c1nc2cc(N)cc(C)c2o1	216731446	IODGHQUGAMBNQU-UHFFFAOYSA-N	288.734	4.047	0	40	CIAB	
Nc1cccc(-c2cnc(-c3ccc(Cl)cc3)o2)c1	226102824	BUYCNXXYLAKOMD-UHFFFAOYSA-N	270.719	4.244	0	40	CIAB	
COc1ccc2c(-c3ccc(F)cc3)cc(C(=O)O)cc2c1	256027824	FBCPHTDCOOBTDK-UHFFFAOYSA-N	296.297	4.353	0	40	CIAB	
C[C@H]1[C@H]([C@@H](O)C2CCCCC2)C[C@@H]2C[C@H]1C2(C)C	953112516	CBDKAEIKOBMOCQ-LNNMMNKASA-N	250.426	4.246	0	40	CIAB	
Clc1ccc2c(c1)[C@H]1Oc3ccc(Cl)cc3[C@@H](O2)O1	1722110	NSYIKSKALQNFGY-KBPBESRZSA-N	295.121	4.492	0	40	CIAB	
CCOc1ccc(C(=O)N([C@H](C)CC)[C@H](C)CC)cc1	2750546	HWRLAYKDFWFCPL-ZIAGYGMSSA-N	277.408	4.125	0	40	CIAB	
Clc1ccc(C2=NO[C@H]3CCCCCC[C@@H]23)cc1	3849405	VASBTAFIPANSKR-KGLIPLIRSA-N	263.768	4.413	0	40	CIAB	biogenic
Cc1ccc(N2C(=O)S/C(=C/c3ccccc3)C2=O)cc1	4713492	MUDJZEWDQBUGKP-RVDMUPIBSA-N	295.363	4.236	0	40	CIAB	
CC[C@H]1[C@@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(C)O	4898909	HLZZWYXFUPJRKG-VNTMZGSJSA-N	295.426	4.240	0	40	CIAB	
CCCC/C(=C\c1cc(Cl)c(O)c(Cl)c1)C(=O)O	8614581	QAPASXSIRIJMAD-WEVVVXLNSA-N	289.158	4.357	0	40	CIAB	
Cc1ccccc1Oc1ccc(-n2cccc2C=O)cc1	8701931	NYZPWBIAPOGGOJ-UHFFFAOYSA-N	277.323	4.391	0	40	CIAB	
Cc1ccc([C@H](NC(=O)c2ccco2)c2cccs2)cc1	9114062	GVTROWHKDQOWEA-INIZCTEOSA-N	297.379	4.169	0	40	CIAB	
C[C@H](NC(=O)Nc1cccc2ccccc12)c1ccccn1	11005933	YZTOVCBRABQCFG-ZDUSSCGKSA-N	291.354	4.118	0	40	CIAB	
CC(C)Cn1c(-c2csc3ccccc23)n[nH]c1=S	13111461	XBPJRLOTGOHRGX-UHFFFAOYSA-N	289.429	4.478	0	40	CIAB	
CCc1c(C)sc2[nH]c(C3CC3)nc(=S)c12	13534276	MJRORRBOAPQFGO-UHFFFAOYSA-N	250.392	4.102	0	40	CIAB	
Cc1cc(/C=C/[N+](=O)[O-])c(C)c2c1oc1ccccc12	17021268	XLUCTGIWZIXUMB-BQYQJAHWSA-N	267.284	4.450	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2ccccc2C)c(C)c1	17963553	BPZGXFIERDGJAT-OAHLLOKOSA-N	267.372	4.103	0	40	CIAB	
Cc1c(C=O)c(C)n(-c2ccccc2C(F)(F)F)c1C	22122381	NQPQLWAPWZNZNO-UHFFFAOYSA-N	281.277	4.234	0	40	CIAB	
Oc1cccc(/C=C/c2nc3ccccc3n2C(F)F)c1	29079045	GDQNMONHSXNJID-CMDGGOBGSA-N	286.281	4.307	0	40	CIAB	
Cc1cc(C)c2nc(COc3ccc(C)c(C)c3)[nH]c2c1	33327176	KBNYNMDDIHGKAM-UHFFFAOYSA-N	280.371	4.376	0	40	CIAB	
CCOc1ccc(-c2nc3ccccc3[nH]2)cc1OCC	37400360	KRLZMSDILMLSRS-UHFFFAOYSA-N	282.343	4.027	0	40	CIAB	
CC[C@@H](Nc1cc(C(C)C)ncn1)c1cccs1	49531179	PDSCDXBOMLSZAM-LLVKDONJSA-N	261.394	4.225	0	40	CIAB	
Fc1cc(Br)ccc1COC1CCCC1	49600859	OJAYNXTWLYTUGZ-UHFFFAOYSA-N	273.145	4.047	0	40	CIAB	
CCCCOc1cccc(C(=O)Nc2ccc(C)c(N)c2)c1	57340420	IXVFGUBPDGFDID-UHFFFAOYSA-N	298.386	4.008	0	40	CIAB	
Cc1ccc(-c2nc3cc(N)cc(C)c3o2)cc1C	70461453	QCVGATSWYSFHSL-UHFFFAOYSA-N	252.317	4.002	0	40	CIAB	
Cc1[nH]c(=S)ccc1[C@H]1CCCN1C(=O)OC(C)(C)C	72218378	QLKRTKFFZMTMAO-GFCCVEGCSA-N	294.420	4.125	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)/C=C/c1ccc(F)cc1	75241724	UJAFQEJYEAHVEZ-DHZHZOJOSA-N	277.383	4.170	0	40	CIAB	
CC(=O)c1cc(C)ccc1OC(=O)c1cccc(Cl)c1	113839282	NDIARBLZPWZMFQ-UHFFFAOYSA-N	288.730	4.070	0	40	CIAB	
Cc1cccc(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)n1	225708633	XDLPOHDLVQCYFC-AWEZNQCLSA-N	299.443	4.054	0	40	CIAB	
Cc1cccc2c1N([C@H](C(=O)O)C(C)C)C(C)(C)C[C@H]2C	260622182	RTMFNFDMWOZESM-HIFRSBDPSA-N	289.419	4.196	0	40	CIAB	
O=C(c1ccc(Cl)cc1Cl)C(F)(F)Cl	306235847	NKENCNWOHRCZMF-UHFFFAOYSA-N	259.466	4.008	0	40	CIAB	
CCc1cccc2[nH]c(C3CC3)c(C(C)C)c(=O)c12	685938100	CJTUJZSSZFEJMZ-UHFFFAOYSA-N	255.361	4.091	0	40	CIAB	
CSc1ccccc1CSc1ccccc1C(=O)O	1397967	AWIFAYKQNKGVBD-UHFFFAOYSA-N	290.409	4.399	0	40	CIAB	
c1ccc2nc(Cc3nccc4ccccc34)ccc2c1	1668715	BLRZWGWMWRGINO-UHFFFAOYSA-N	270.335	4.374	0	40	CIAB	
Nc1ccc(CCCCc2ccccc2)c(Cl)c1	1723944	JJGVRZCBHGVMFQ-UHFFFAOYSA-N	259.780	4.488	0	40	CIAB	
C[C@H](Cc1cccs1)NC(=O)Nc1ccc(Cl)cc1	3211513	ZNFVRFACFLNXFK-SNVBAGLBSA-N	294.807	4.154	0	40	CIAB	
Cc1ccccc1CSCC(=O)Nc1cccc(C)c1C	3601191	JRINNTMWHLKYMO-UHFFFAOYSA-N	299.439	4.484	0	40	CIAB	
Clc1cc2nc(CCc3ccccn3)[nH]c2cc1Cl	3850495	IEOSJDYXKOAGAD-UHFFFAOYSA-N	292.169	4.050	0	40	CIAB	
Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)C(=O)CC[C@@H]3[C@@H]1C=C2	4369981	KRCRSBUGDLOMGX-OLMMMNRUSA-N	282.383	4.206	0	40	CIAB	
OCc1cn(Cc2cccc3ccccc23)c2ccccc12	4538001	IUHCFJUQAXVSLR-UHFFFAOYSA-N	287.362	4.335	0	40	CIAB	
Cc1cc(C)cc(NC(=O)Cc2ccc(C)cc2C)c1	5268121	HWURWCWWIAOKNN-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
Cc1ccc(N/C=C\C(=O)c2ccc(Cl)cc2)cc1	5330745	MSWFRFRONWUZAO-KHPPLWFESA-N	271.747	4.457	0	40	CIAB	
Cc1ccc(NC(=S)N2CCCc3ccccc32)cc1	6966168	RFGWYLJVSPRWLJ-UHFFFAOYSA-N	282.412	4.145	0	40	CIAB	
O=C(NC1CCCCC1)c1cccc(Cl)c1Cl	7814680	FVQIHQQVSGTDSV-UHFFFAOYSA-N	272.175	4.056	0	40	CIAB	
Cc1ccc(Oc2ccc(/C=C/C(=O)O)cc2)cc1C	11945276	XFVKISNONMQNSN-UXBLZVDNSA-N	268.312	4.194	0	40	CIAB	
CCc1cc2c(Nc3cccc(C)c3)ncnc2s1	12084621	MTSUTBQKSXWXLT-UHFFFAOYSA-N	269.373	4.306	0	40	CIAB	
Oc1c(-c2ccccc2)sc2sc3ccccc3[n+]12	16975198	RZVXBHNKEOOPDG-UHFFFAOYSA-O	284.385	4.074	0	40	CIAB	
CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C=O	20004229	VBBUROVDBXQFCZ-UHFFFAOYSA-N	284.399	4.366	0	40	CIAB	
CCC[C@H](O)c1nc2ccccc2n1Cc1ccc(F)cc1	20897551	QCJVNZDPYGGNFP-KRWDZBQOSA-N	298.361	4.057	0	40	CIAB	
c1ccc2c(c1)OCC[C@H]2NCc1cc2ccccc2o1	26307831	CSAKWDRQROXPOM-MRXNPFEDSA-N	279.339	4.046	0	40	CIAB	
CC(C)(C)C(=O)c1c[nH]c2ccc(Br)cc12	34977115	RYGHDFRYQOITKA-UHFFFAOYSA-N	280.165	4.159	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)c1cc2cc(F)ccc2[nH]1	36397858	DKEQJWRNCXWQQS-UHFFFAOYSA-N	286.281	4.007	0	40	CIAB	
C[C@H](NCC[C@H]1CCCO1)c1cccc2ccccc12	38095392	PKHJPJFTROQFMV-GOEBONIOSA-N	269.388	4.060	0	40	CIAB	
COc1ccccc1CN(C)[C@H](C)c1ccc(F)cc1	40007507	VTRSEOZZZSRURO-CYBMUJFWSA-N	273.351	4.027	0	40	CIAB	
Cc1ccc([C@H](O)c2cccc(Br)c2)c(C)c1	40245914	IGTWKBIEVWEKRS-OAHLLOKOSA-N	291.188	4.148	0	40	CIAB	
CCCN(CCC)Cc1cccc(Br)c1	42222023	PGDUYFSWVHWPIN-UHFFFAOYSA-N	270.214	4.071	0	40	CIAB	
Cc1ccc(CCC(=O)c2c(C)cccc2C)cc1	43212044	JVBHEPQVFQATSF-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
C[C@H](CCCC(C)(C)O)Cc1[nH]cnc1-c1ccccc1	65386144	BKXFPIIGUPUJBD-CQSZACIVSA-N	286.419	4.197	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@H]1c1ccc[nH]c1=S	72217090	YLUTYUBCVUQXMI-LBPRGKRZSA-N	294.420	4.206	0	40	CIAB	
Fc1ccccc1NCc1ccccc1OCC1CC1	84505926	RHPUXPXEPBHMQK-UHFFFAOYSA-N	271.335	4.227	0	40	CIAB	
c1cc(-c2cn[nH]c2)ccc1OCC1CCCCC1	85390932	VZFKLYFMPWPXPS-UHFFFAOYSA-N	256.349	4.036	0	40	CIAB	
C[C@@H]1C[C@H]1c1nc(-c2cccnc2Oc2ccccc2)no1	89922321	FQKINWYCOVOHJZ-BXUZGUMPSA-N	293.326	4.047	0	40	CIAB	
CC[C@H](C)c1ccc(NC(=O)Cn2ccc(C(C)C)n2)cc1	89942365	RCOJJBSDLDRMGS-AWEZNQCLSA-N	299.418	4.159	0	40	CIAB	
CCc1ccc(/C=C\C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	102303890	ACRRDIXUKNFNQM-QBVSFDSMSA-N	297.442	4.203	0	40	CIAB	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CCc1c[nH]c2ccccc12	104720000	BAOGBLAGVWELRM-JKIFEVAISA-N	298.430	4.041	0	40	CIAB	
CC[C@H](Oc1ccc2ccccc2c1)C(=O)N[C@H](C)C(C)C	225217649	FOXKPPHWLVARJE-KDOFPFPSSA-N	299.414	4.158	0	40	CIAB	
CCCn1nc(-c2ccccc2)c2nc3ccccc3nc21	545349	AGHAXTODSIUYPP-UHFFFAOYSA-N	288.354	4.057	0	40	CIAB	
Cc1ccc(NCc2cc3ccc(C)cc3[nH]c2=O)c(C)c1	1265616	VWMCTPDHYAHYIY-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
CCCOc1ccc(C(=O)Nc2cccc(CC)c2)cc1	3339653	XFVDDLJMXUMOIF-UHFFFAOYSA-N	283.371	4.290	0	40	CIAB	
Cc1nc2ccccc2c(C(=O)O)c1Sc1ccccc1	6200337	JJVYTQZPACHPJU-UHFFFAOYSA-N	295.363	4.393	0	40	CIAB	
COc1ccccc1-c1csc(-c2ccccc2OC)n1	7736084	KUMFCXLYRDLDCH-UHFFFAOYSA-N	297.379	4.494	0	40	CIAB	
Clc1ccc(CNc2cccnc2)cc1Cl	8699764	SMNTVKMPSGESOR-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
C[C@@H]1Cc2cc(CNc3cccc(Cl)c3)ccc2O1	10299627	NHFXMXYLMLADSR-LLVKDONJSA-N	273.763	4.276	0	40	CIAB	
O=C(Nc1ccccc1)c1ccc2c3c(cccc13)CC2	12845935	SDQDXBLQSIEYHW-UHFFFAOYSA-N	273.335	4.191	0	40	CIAB	
CC[C@@H](NC(=S)Nc1cccc(C)c1)c1ccccc1	13931514	OAGOXGHSLKYHOL-MRXNPFEDSA-N	284.428	4.433	0	40	CIAB	
CC[C@@H](NC(=S)Nc1ccccc1)c1ccc(C)cc1	13931664	YJKPMGSHCGBXLQ-MRXNPFEDSA-N	284.428	4.433	0	40	CIAB	
Oc1ccc(-c2csc(-c3ccsc3)n2)cc1	14103660	JWGQNGBXGQIXPT-UHFFFAOYSA-N	259.355	4.244	0	40	CIAB	
Cc1ccc(C)c(Nc2ncnc3sc(C)cc23)c1	19948516	BDLHHHNIFLCAHL-UHFFFAOYSA-N	269.373	4.360	0	40	CIAB	
CCOc1ccccc1CNc1ccccc1CC	20011964	PNIFGNWJYSRIAH-UHFFFAOYSA-N	255.361	4.260	0	40	CIAB	
O=C(O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1F	21950587	IUFAIVVWQHHJJL-UHFFFAOYSA-N	285.101	4.498	0	40	CIAB	
CCN(c1ccc(N)cc1C(F)(F)F)C1CCCCC1	42783229	UVDXASUABUVSMR-UHFFFAOYSA-N	286.341	4.447	0	40	CIAB	
C[C@H]1CC(C)(C)O[C@H](c2ccc(Br)cc2)O1	62720632	SEXWVOHXTNRVCG-JOYOIKCWSA-N	285.181	4.052	0	40	CIAB	
CSc1nc2ccccc2n1-c1c(F)cccc1F	95348141	TXGZVCWYMJFRER-UHFFFAOYSA-N	276.311	4.026	0	40	CIAB	in-vitro
CC[C@H](N[C@H](CC)c1ccc2c(c1)CCO2)c1ccncc1	96478345	OQXKBJLZNSTGCZ-ZWKOTPCHSA-N	296.414	4.209	0	40	CIAB	
CCOc1cccc(NC(=O)CCc2ccc(C)c(C)c2)c1	96621631	ZQBNUGXELKZJRL-UHFFFAOYSA-N	297.398	4.273	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c(Cl)c1	108981051	FCGHNTOGNMIWGA-SDDRHHMPSA-N	263.768	4.023	0	40	CIAB	
CCc1ccc(C[C@@H](Sc2ccccc2)C(=O)O)cc1	225043982	HLSGNXHBAHGMOT-MRXNPFEDSA-N	286.396	4.037	0	40	CIAB	
Cc1onc(-c2cccc(Oc3ccccc3)c2)c1C(=O)O	226099806	HSOQQWAPIUBKCB-UHFFFAOYSA-N	295.294	4.141	0	40	CIAB	
O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1	1540437319	OCDIEQRRHRVJBQ-UHFFFAOYSA-N	296.757	4.069	0	40	CIAB	
Cc1cccnc1-c1ccc(-c2ncccc2C)cc1	1857793390	SYGUGGBBXYVHKB-UHFFFAOYSA-N	260.340	4.427	0	40	CIAB	
CCc1ccc(C(=O)Nc2ccccc2OC(F)F)cc1	557758	DQSGBBPAFSHKHN-UHFFFAOYSA-N	291.297	4.103	0	40	CIAB	
CCc1ccc(NC(=O)/C=C/c2ccc(C)cc2)cc1	1937346	WAFXUCVZPQHRKT-JLHYYAGUSA-N	265.356	4.209	0	40	CIAB	
O=C(O)[C@H](Oc1ccc(Cl)cc1)c1ccc(Cl)cc1	2041967	WLCNOYUMWOYEAY-CYBMUJFWSA-N	297.137	4.198	0	40	CIAB	
CC(C)c1ccccc1NC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2	4113251	IAGZWWQGNVNWNS-GZBFAFLISA-N	257.377	4.185	0	40	CIAB	
COc1ccccc1C[C@@H](C)N1CCC[C@@H]1c1ccccc1	4416765	PONLDUBUNPVSJT-VQIMIIECSA-N	295.426	4.463	0	40	CIAB	
O=Cc1sc(-c2ccccc2)nc1-c1ccccc1	5177661	QCAWTHNKWALNJR-UHFFFAOYSA-N	265.337	4.290	0	40	CIAB	
Cc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1Cl	7940746	FSQMHZVJUCJUPS-UHFFFAOYSA-N	298.773	4.392	0	40	CIAB	
Cc1ccc(NC(=O)CNc2cccc3ccccc23)cc1	7955192	JJYWHRYEBVONSI-UHFFFAOYSA-N	290.366	4.199	0	40	CIAB	
Cc1ccccc1NC(=O)Cc1ccc(Cl)cc1Cl	8207318	LAGXLUNPEUBHQR-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
Cc1ccc2nc(C)c(C(=O)Nc3ccccc3F)cc2c1	8922060	NMBMFPQZCVVCOJ-UHFFFAOYSA-N	294.329	4.243	0	40	CIAB	
CC(C)c1ccccc1NC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O	8987517	WQQRQMMGHRMWJI-YIONKMFJSA-N	299.414	4.144	0	40	CIAB	
C[C@H](SC1CCCC1)C(=O)c1c[nH]c2ccccc12	9613810	SJWPQLXXWDINRK-NSHDSACASA-N	273.401	4.415	0	40	CIAB	
CC[C@H](C)NC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1	13746347	YWYMWFKSDAGSCJ-STQMWFEESA-N	276.424	4.143	0	40	CIAB	
CCc1ccc(NC(=S)N2c3ccccc3C[C@@H]2C)cc1	13838933	QUDWDOABCLGRRZ-ZDUSSCGKSA-N	296.439	4.397	0	40	CIAB	
CC(C)Oc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1	15744921	DDHIXAPBCJNECE-HNNXBMFYSA-N	297.398	4.007	0	40	CIAB	
CCCCOc1ccc(NC(=O)C(C)C)c2cccnc12	15841131	LKFJSKLBZYWWJH-UHFFFAOYSA-N	286.375	4.008	0	40	CIAB	
C[C@H]1C[C@@H](C)OC(c2ccc(Cl)cc2Cl)O1	16969613	KQZRSXYYNRYSLL-ITGSWZIZSA-N	261.148	4.206	0	40	CIAB	
CCc1ccc(N2C(=O)CS[C@@H]2c2cccs2)cc1	19927361	YEABMYFPPBDGIN-OAHLLOKOSA-N	289.425	4.089	0	40	CIAB	
Cc1ccccc1COc1ccccc1Br	19991327	MNAKLCXGEKAQMN-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	in-vitro
Cc1ccc([C@@H](C)NC(=O)CSCc2ccccc2)cc1	20047865	BPEGSHOYMVOVLH-OAHLLOKOSA-N	299.439	4.106	0	40	CIAB	
CC1CCC(NC(=O)CCCc2c[nH]c3ccccc23)CC1	23109632	BLWDIPJQIUSCKV-UHFFFAOYSA-N	298.430	4.186	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)/C=C\c1ccccc1)C2	31362083	ACTRLDZRLKIJEH-FGEHVEDYSA-N	284.399	4.458	0	40	CIAB	in-vitro
CCCCN(C(=O)Nc1nc2ccccc2s1)C1CC1	31663745	MQHLHMZSFZWANT-UHFFFAOYSA-N	289.404	4.093	0	40	CIAB	
COc1cccc(CCCc2cc(C)ccc2C)c1C(=O)O	35973491	NPRDVHBXTCVOAU-UHFFFAOYSA-N	298.382	4.186	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1cc(OC)ccc1OC	37353779	SWUVMCGLDMJNNQ-GFCCVEGCSA-N	264.365	4.103	0	40	CIAB	
CCCCc1ccc(C(=O)Cc2ccc(OC)cc2)cc1	37355148	SZXOVEHQHQYHMP-UHFFFAOYSA-N	282.383	4.463	0	40	CIAB	
O[C@@H](c1ccccc1)c1cccc(Cl)c1Cl	40244029	CCQCURDMLPWZCE-ZDUSSCGKSA-N	253.128	4.075	0	40	CIAB	
C[C@H](NC(=O)CC(C)(C)C)c1cccc(C(F)(F)F)c1	42672180	LOKRDQOBBWOADT-JTQLQIEISA-N	287.325	4.319	0	40	CIAB	
Clc1ccc([C@H]2NCc3ccccc3-n3cccc32)cc1	55211085	CBEYOUYPCODNPD-GOSISDBHSA-N	294.785	4.323	0	40	CIAB	
O=Cc1c(Cl)nc(Oc2ccccc2)n1-c1ccccc1	58177671	UBGQOXZHAOSPND-UHFFFAOYSA-N	298.729	4.131	0	40	CIAB	
N[C@@H]1C[C@@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1	70452883	IRCAGZBVTLTZJK-GXSJLCMTSA-N	268.143	4.068	0	40	CIAB	
Cc1c(F)cccc1NC(=S)Nc1ccc(F)cc1	71760535	XMJJMOYPSLSLJF-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@@H]1c1ccc[nH]c1=S	72217089	YLUTYUBCVUQXMI-GFCCVEGCSA-N	294.420	4.206	0	40	CIAB	
CN1CCCC[C@@H]1c1ccc(Sc2ccccc2)nc1	72217615	DOZGVSSATDOBGF-MRXNPFEDSA-N	284.428	4.390	0	40	CIAB	
CCC(=O)c1cnc(N2CCCc3ccccc32)cc1C	72223914	NWXXMSZEUKGBMC-UHFFFAOYSA-N	280.371	4.067	0	40	CIAB	
O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2CC[C@@H]1C2	100335413	MYAZRXOACQVDBY-BREBYQMCSA-N	283.293	4.080	0	40	CIAB	
CCSc1ccc(C(=O)C(Cl)(Cl)Cl)cc1	382681323	BFWSZAFRKDNOLT-UHFFFAOYSA-N	283.607	4.352	0	40	CIAB	
CSCCC(=O)c1ccc(Oc2ccccc2)cc1	575359182	WVSDUXHKDHEXFN-UHFFFAOYSA-N	272.369	4.415	0	40	CIAB	
CC(C)N(Cc1ccc(Br)cc1)C(C)C	56698	SNGBVBNOXIPZGP-UHFFFAOYSA-N	270.214	4.068	0	40	CIAB	
Cc1cccc(N2COc3ccc(Cl)cc3C2)c1C	94848	MIMHPJFNDIPCGO-UHFFFAOYSA-N	273.763	4.313	0	40	CIAB	
CCCCCOC(=O)COc1ccc(Cl)cc1Cl	1601865	VZCCHPAEDSPPDG-UHFFFAOYSA-N	291.174	4.106	0	40	CIAB	
CC(C)(C)c1ccc(OCCOc2ccc(C=O)cc2)cc1	1824214	BEXVFDAEAFDKSV-UHFFFAOYSA-N	298.382	4.254	0	40	CIAB	
O=C(/C=C/c1cccc(Cl)c1)Nc1ccccc1F	1952313	DLRJZARXNKZHSE-CMDGGOBGSA-N	275.710	4.131	0	40	CIAB	
CCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1	2021498	LNNJJSNAJSNRQF-UHFFFAOYSA-N	284.355	4.192	0	40	CIAB	
O=C(CCc1cccc(Cl)c1)c1ccc(F)cc1	2517232	QLRYLFLMFIUQOV-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
Cc1ccc(-c2cc(C(F)F)c3c(C)nn(C)c3n2)s1	2741147	BOILGLQACCSOSR-UHFFFAOYSA-N	293.342	4.251	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cc(C)ccc2C)c(C)c1	5268127	AZCPQTBMAVOEMM-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
CCCCCNC(=O)CCc1ccc(C(C)C)cc1	10313884	MRPVBSPLRXBANW-UHFFFAOYSA-N	261.409	4.049	0	40	CIAB	
CSc1nc2c(c(Nc3cc(C)cc(C)c3)n1)CCC2	11907755	WSXHAKMQTPXRJM-UHFFFAOYSA-N	285.416	4.048	0	40	CIAB	
O=C(c1ccccc1Nc1ccccc1)N1CCCCCC1	12551977	FGJZNCOWLSVENQ-UHFFFAOYSA-N	294.398	4.446	0	40	CIAB	
Cc1cc2n(n1)[C@H](c1sccc1C)Nc1ccccc1-2	13123878	WOKZRZDPQCJVNH-MRXNPFEDSA-N	281.384	4.201	0	40	CIAB	
CCCCc1ccc(NC(=O)N2CCC[C@H](C)C2)cc1	13328132	MKURMBBCOPOWCP-AWEZNQCLSA-N	274.408	4.293	0	40	CIAB	
CCCCOc1ccccc1C(=O)Nc1cccc(C)c1	14031955	PBGXAKWBXZFBMP-UHFFFAOYSA-N	283.371	4.426	0	40	CIAB	
COc1ccc(-c2cc(C)c3ccccc3n2)cc1F	15453959	CLZAYGAYAOSRCJ-UHFFFAOYSA-N	267.303	4.358	0	40	CIAB	
Clc1ccc(CSc2ncnc3sccc23)cn1	23374686	DNAZOZSJRGFESA-UHFFFAOYSA-N	293.804	4.032	0	40	CIAB	
O=C(Nc1cc(-c2ccccc2)no1)c1ccccc1Cl	27664314	XUQZZHKHZDJUNO-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
Cc1cc(Cl)nc(-c2ccc(C(F)(F)F)cc2)n1	37409240	FVIKTGLPBJRHKR-UHFFFAOYSA-N	272.657	4.124	0	40	CIAB	in-vitro
Cc1ccc(NC(=O)NCCC2=CCCCC2)c(C)c1	40095446	BFXOWCLNZAFWLG-UHFFFAOYSA-N	272.392	4.315	0	40	CIAB	
Cc1ccc(C(=O)N(C)Cc2ccc(Cl)s2)c(C)c1	40162160	DCIPVMPRCABUIA-UHFFFAOYSA-N	293.819	4.291	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccccc2Br)cc1C	40241821	YDTRKRRRRYOSRA-OAHLLOKOSA-N	291.188	4.148	0	40	CIAB	
CC(C)CN(C(=O)Nc1ccc(F)cc1Cl)C1CC1	43261832	UDEYFHZZHAPNIE-UHFFFAOYSA-N	284.762	4.131	0	40	CIAB	
CC(C)CN1CCCC[C@@H]1c1cccnc1Br	72211631	SAUOWQWPYCXVOA-CYBMUJFWSA-N	297.240	4.027	0	40	CIAB	
Brc1ccc2nc(-c3cccnc3)sc2c1	73638652	JIGAOWPDMBKGGS-UHFFFAOYSA-N	291.173	4.121	0	40	CIAB	
CC(C)(C)OCc1ccc(NC(=O)C2CCCC2)cc1	84208543	JRNWODKJETVWPE-UHFFFAOYSA-N	275.392	4.130	0	40	CIAB	
CC(C)C[C@H]1CCCCN1C(=O)Nc1cccc(F)c1	95411402	VGKHIUFNGITKOD-OAHLLOKOSA-N	278.371	4.258	0	40	CIAB	
COc1cc(C(=O)c2cccc(Cl)c2C)ccc1F	95916356	KMQWZFVHIQNWQI-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
CC(C)[C@@H](NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1cccs1	104878783	CRBTXNDXASPKMT-AYMQEEERSA-N	291.460	4.388	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(C)cc1C)c1ccccc1	222842788	IUCJBFUZIWZVRX-KRWDZBQOSA-N	267.372	4.185	0	40	CIAB	
CC(C)(C)c1ccc(O[C@H](Cc2ccccc2)C(=O)O)cc1	225013654	KTQLRUKDTSHULR-QGZVFWFLSA-N	298.382	4.059	0	40	CIAB	
Cc1cc([C@@H](N[C@@H](C)c2ccccn2)C2CC2)ccc1F	271464518	HTFGZOGLNNGATC-UGSOOPFHSA-N	284.378	4.331	0	40	CIAB	
Cc1c(-c2ccccc2Cl)c(=O)oc2cc(O)ccc12	58103	XEOWIRGIROIBPD-UHFFFAOYSA-N	286.714	4.127	0	40	CIAB	biogenic,in-vitro
Cc1ccc(O[C@@H](C)n2ccc3c2CCCC3)cc1	116007	BONFQQHQAWLVCM-AWEZNQCLSA-N	255.361	4.273	0	40	CIAB	
Cc1ccc(C)c(OC(=O)c2cccc(Cl)c2)c1	363500	WPUQAZXPAJERKS-UHFFFAOYSA-N	260.720	4.176	0	40	CIAB	
COc1ccc2c(c1)CC=C1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12	402903	DOLVDOAPSINHRR-IEZWGBDMSA-N	282.383	4.041	0	40	CIAB	in-vitro
Cc1nnsc1Sc1ccc2ccccc2c1	1385582	DPERVOLUWXSJCD-UHFFFAOYSA-N	258.371	4.151	0	40	CIAB	
CCC[C@@H]1c2ccc(O)cc2C[C@@H]1c1ccc(O)cc1	1666292	YSUQTUUTWJGDMW-QZTJIDSGSA-N	268.356	4.321	0	40	CIAB	
CCCCC[C@@H](Oc1ccc(Cl)cc1)C(=O)OCC	1719209	OWYQDAJAOPWUSN-CQSZACIVSA-N	284.783	4.231	0	40	CIAB	
O=C(O)CCCC/C=C(/c1ccccc1)c1cccnc1	2019975	UWPBQLKEHGGKKD-BOPFTXTBSA-N	281.355	4.158	0	40	CIAB	in-man
O=C(Nc1ccccc1-c1ccccc1)C1CCCC1	3438045	OLXFZSOOFXVMPT-UHFFFAOYSA-N	265.356	4.482	0	40	CIAB	
CCOc1c(Cl)cc(CNCC(C)C)cc1Cl	4657589	VJOIDVWVFIQDTH-UHFFFAOYSA-N	276.207	4.138	0	40	CIAB	
COc1cccc(CNC(C)(C)C)c1OCc1ccccc1	6882592	MCTNHJCQLXSFNM-UHFFFAOYSA-N	299.414	4.162	0	40	CIAB	
CSc1cccc(NC(=O)N[C@@H](C)c2cccs2)c1	20536164	POEZBJMCQOAYEB-JTQLQIEISA-N	292.429	4.353	0	40	CIAB	
C[C@H]1C[C@@H](C)CN(C(=O)c2ccc3c4c(cccc24)CC3)C1	24986713	ZKVOKMMDIFEDTJ-OKILXGFUSA-N	293.410	4.057	0	40	CIAB	
Cc1cc(C)n(-c2ccccc2NC(=O)C2CCCCC2)n1	40072617	MXLDWNAWNGTOSV-UHFFFAOYSA-N	297.402	4.008	0	40	CIAB	
Cc1cc2cc(Nc3nc4ccccc4o3)ccc2[nH]1	48558623	ZIOQJIOPTOIXRR-UHFFFAOYSA-N	263.300	4.361	0	40	CIAB	
CN(C(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1	55749976	ODPZBVCFIODDFM-UHFFFAOYSA-N	297.251	4.121	0	40	CIAB	
O=Cc1ccc(Oc2cc(Cl)ccc2Cl)o1	72228394	JQSMURXQCFBSOU-UHFFFAOYSA-N	257.072	4.191	0	40	CIAB	
Cc1ccc(C[C@@H]2CCCN(C(=O)C[C@H](C)C3CC3)C2)cc1	84148779	GMYDZVSPARYDOH-WMZOPIPTSA-N	299.458	4.212	0	40	CIAB	
Cc1ccccc1-c1noc([C@@H](C)Sc2ccncc2)n1	89696925	APKZZJZVRQMICY-GFCCVEGCSA-N	297.383	4.293	0	40	CIAB	
CC[C@@H](NC(=O)CCc1ccccc1F)c1ccccc1C	224078933	TWYAMROMTYKNDK-GOSISDBHSA-N	299.389	4.334	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccccc1	225629903	BBFAQSBWXHSKJC-LJQANCHMSA-N	293.410	4.447	0	40	CIAB	
c1ccc(CNC[C@@H]2C[C@@]23CCCc2ccccc23)cc1	521398169	RFBRUKMQSQFPMV-ICSRJNTNSA-N	277.411	4.070	0	40	CIAB	
O=C(c1cccc(OCc2cccc(F)c2)c1)C1CCC1	575357600	NYEOIORTRXSTBF-UHFFFAOYSA-N	284.330	4.388	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1ccc(C)c(C)c1	2748336	CZZHSVGBVRNEMD-HNNXBMFYSA-N	261.409	4.250	0	40	CIAB	
CC1(C)[C@H](C=Cc2ccccc2)CC[C@]1(C)C(=O)O	3846018	JHNAXAWXCMJBGR-RHSMWYFYSA-N	258.361	4.227	0	40	CIAB	biogenic
CCCCOCCCCCCCCCCC(=O)O	5298330	GGLNIBSAZPKDDR-UHFFFAOYSA-N	258.402	4.399	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2	5575829	AKVWAUMPLCGVTL-QJPTWQEYSA-N	293.794	4.113	0	40	CIAB	
O=C(NC1CCCC1)c1sc2cc(F)ccc2c1Cl	6648312	ABKFKFPELHEAJV-UHFFFAOYSA-N	297.782	4.366	0	40	CIAB	
CCOc1ccc(OCC)c(NC(=O)C2CCCCC2)c1	6844891	DLFJXHMJQNCJBW-UHFFFAOYSA-N	291.391	4.003	0	40	CIAB	
C[C@@H]1CC[C@H]2CCCC[C@@H]2N1C(=O)/C=C/c1ccccc1	7238928	FFOSLJIBAQHXNZ-UJWSSSBTSA-N	283.415	4.270	0	40	CIAB	
CCOc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1C	13582290	OEWKTVNVXSLCEN-UHFFFAOYSA-N	289.762	4.299	0	40	CIAB	
Cc1ccccc1C(=O)N[C@@H]1CC(C)(C)Oc2ccccc21	13667588	YLUYUVZTVHUXRX-MRXNPFEDSA-N	295.382	4.027	0	40	CIAB	
Fc1ccccc1NC(=S)Nc1ccc(Cl)cc1	13786443	MEDBXPDMMJPTAX-UHFFFAOYSA-N	280.755	4.288	0	40	CIAB	
Cc1cccc(O[C@@H](C)C(=O)Nc2c(C)cccc2C)c1C	15366693	WOLQFVQXFUUUJN-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
Cc1ccnc(NC(=O)Nc2cc(Cl)cc(Cl)c2)c1	17023920	HDOKMZSQRSIXLJ-UHFFFAOYSA-N	296.157	4.341	0	40	CIAB	
O=C(CCc1ccc(F)cc1)Nc1cccc(Cl)c1	18114309	IWCCALZBAPJTJJ-UHFFFAOYSA-N	277.726	4.050	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)[C@@H](C)Sc2ccccc2)cc1	20108004	UHLMTLNOLNNALO-LSDHHAIUSA-N	299.439	4.353	0	40	CIAB	
C[C@H](CCc1ccccc1)NC/C=C\c1ccccc1	28540483	RPTQJPGQULLDFG-KMGMULKOSA-N	265.400	4.311	0	40	CIAB	
CCc1ccc2ncnc(N[C@H](C)c3ccccc3)c2c1	32541090	ARPRZBOADHYWAT-CYBMUJFWSA-N	277.371	4.365	0	40	CIAB	
O=C(c1ccc2c(c1)-c1ccccc1C2)N1CCCCCC1	32819997	OXRIQPVSPPBFDP-UHFFFAOYSA-N	291.394	4.274	0	40	CIAB	
Cc1cccc(/C=C2\C(=O)Nc3cc(Cl)ccc32)c1	33444723	OWONCZUHMBVEEH-ZSOIEALJSA-N	269.731	4.141	0	40	CIAB	
O=C(Cc1ccccc1Br)c1ccc(F)cc1	37531854	QLBZBKCXNQPURE-UHFFFAOYSA-N	293.135	4.014	0	40	CIAB	in-vitro
CCCc1nn2c(C)c(-c3ccc(Cl)cc3)nc2s1	40963622	SBXLWQLRSVKPRS-UHFFFAOYSA-N	291.807	4.372	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)CSc1ccccc1	59014306	AJCZGLVEVDFEMS-CQSZACIVSA-N	279.449	4.111	0	40	CIAB	
CCCN1CCC[C@H]1c1cccnc1OCc1ccccc1	72212081	UNLIHKPHSQPLAB-SFHVURJKSA-N	296.414	4.208	0	40	CIAB	
Cc1cc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c2cc1C	76556307	LHHZPDMZGDBOOX-GFCCVEGCSA-N	284.334	4.459	0	40	CIAB	
O=C(c1ccc(Cc2ccccc2)cc1)C(F)(F)F	95634659	SCKJMHAZRHWHTP-UHFFFAOYSA-N	264.246	4.022	0	40	CIAB	
c1ccc(N2N=NC34[C@H]5CC[C@H](C5)C23[C@@H]2CC[C@@H]4C2)cc1	101003404	ZHPHRGNZPVRCFU-UOKXEKBWSA-N	279.387	4.211	0	40	CIAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3ccccc3[nH]2)C1	101445824	RPUJVSJHGXHSGV-IFXJQAMLSA-N	296.414	4.209	0	40	CIAB	
C[C@H](NC(=O)c1csc2ccccc12)[C@@H]1C[C@@H]2CC[C@@H]1C2	101988314	QVJHCRITGRAXRL-JLNYLFASSA-N	299.439	4.456	0	40	CIAB	
CC1(C)[C@@H](c2ccccc2)[C@H]2C(=O)[C@@H]3[C@H]2[C@]31c1ccccc1	104280644	BZNIPFYGQVUZJW-DLUQJKKWSA-N	288.390	4.193	0	40	CIAB	
Fc1ccc(Br)c(OC2CCCCC2)c1	160281730	XARVIWLULNKJIF-UHFFFAOYSA-N	273.145	4.300	0	40	CIAB	
O=C(COCc1ccccc1)c1ccc(C(F)(F)F)cc1	198757540	JUHFTISPEQXGAK-UHFFFAOYSA-N	294.272	4.105	0	40	CIAB	
CC1=CC(C)(C)N([C@@H](C(=O)O)C(C)C)c2ccc(C)cc21	223208997	FRAQVVQJSMDZBC-MRXNPFEDSA-N	287.403	4.106	0	40	CIAB	
CCc1ccc(C(=O)Nc2c(C)cc(N)cc2Cl)cc1	226756498	HUISKYJMUPDSSU-UHFFFAOYSA-N	288.778	4.045	0	40	CIAB	
Cc1cc(Br)cc2c(Br)c[nH]c12	575442692	GKUNAPYZFXPYBF-UHFFFAOYSA-N	288.970	4.001	0	40	CIAB	
CC(C)Nc1c(-c2ccccc2)nc2ccc(Cl)cn12	413722	FBBZYPMBAUVLOB-UHFFFAOYSA-N	285.778	4.475	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=O)c1ccc(OC)cc1	569071	BQIRRFZDKQUZHC-CYBMUJFWSA-N	283.371	4.461	0	40	CIAB	
CCC[C@@H]1OCC(Cl)(Cl)[C@H](c2ccccc2)O1	1602478	VVOZKLVUQSGCSJ-NEPJUHHUSA-N	275.175	4.075	0	40	CIAB	
CCCCCC(=O)O[C@H](C)COc1ccccc1Cl	1689231	CLFVEEGCJBPWPW-GFCCVEGCSA-N	284.783	4.231	0	40	CIAB	
CC(=O)Oc1cc(-c2ccccc2)cc2ccccc12	3847969	QQECVUJLCQYLAM-UHFFFAOYSA-N	262.308	4.432	0	40	CIAB	biogenic
CC1=C(C)CC(Cl)(Cl)C(=O)C(Cl)(Cl)C1	3851863	YSCSMQWZZUBQHK-UHFFFAOYSA-N	275.990	4.034	0	40	CIAB	biogenic
CCc1nc(N2CCC[C@@H](C)C2)c2oc3ccccc3c2n1	4302275	KKDYLHGEMMJKFV-GFCCVEGCSA-N	295.386	4.175	0	40	CIAB	
Cc1cc(O)cc2c1[C@H]1CC[C@@]3(C)C(=O)CC[C@@H]3[C@@H]1C=C2	4369976	KRCRSBUGDLOMGX-YYAJDYIMSA-N	282.383	4.206	0	40	CIAB	
CC(C)(C)c1ccccc1NC(=O)Cc1ccc(F)cc1	6232468	TUDVJKWTPHMIKZ-UHFFFAOYSA-N	285.362	4.304	0	40	CIAB	
CCC[C@@H](C)NC(=S)Nc1cccc(C(F)(F)F)c1	6629723	OSLYBHJMZBKTSS-SECBINFHSA-N	290.354	4.180	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)c1	8499114	KJPTZFVWOZREEH-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
Cc1cccc(NC(=S)N[C@H](C)c2ccccc2C)c1	16241008	RDFITRKMFQCIDX-CQSZACIVSA-N	284.428	4.351	0	40	CIAB	
Cc1ccc(S[C@H](C)C(=O)Nc2ccccc2F)cc1	19162462	HWBNYMRJYXTZIT-GFCCVEGCSA-N	289.375	4.253	0	40	CIAB	
COc1ccc(C)cc1[C@H](C)NC[C@H]1CC=CCC1	35015141	QKHGLSBTEYKATR-GJZGRUSLSA-N	259.393	4.011	0	40	CIAB	
CCCOc1cccc(-c2nc(-c3cccs3)no2)c1	35672118	PKBYWGKPJUHLSV-UHFFFAOYSA-N	286.356	4.254	0	40	CIAB	
Cc1ccc(NCc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1	40174491	JEVQEEIQXUHXSE-UHFFFAOYSA-N	298.777	4.046	0	40	CIAB	
CCc1ccc(NC(=O)CCc2ccc(C)cc2)cc1	40994522	XHNKQULSLJCYPW-UHFFFAOYSA-N	267.372	4.129	0	40	CIAB	
CC[C@@H](C)c1ccc(Nc2ncccc2C(=O)O)cc1	41107502	AFHLJGNCSPRTPU-LLVKDONJSA-N	270.332	4.037	0	40	CIAB	
CC(C)C(=O)O[C@H](C(F)(F)F)C(C)(C)c1ccccc1	92718937	GECXWYNGVNSJPW-ZDUSSCGKSA-N	288.309	4.094	0	40	CIAB	
O[C@H](c1ccc(-c2cccc(F)c2)cc1)C(F)(F)F	95917648	RYIFCXNFAICWRE-CYBMUJFWSA-N	270.225	4.088	0	40	CIAB	
Cc1cc(-c2csc(Nc3cnccc3C)n2)c(C)o1	96124483	GHJHGFAZHFLQRY-UHFFFAOYSA-N	285.372	4.467	0	40	CIAB	
Cc1ccc(NC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1	101004677	QXPUIJHWGHPMND-QAPCUYQASA-N	286.419	4.428	0	40	CIAB	
C1=C[C@@H]2C=C(C3=C[C@@H]4C=C[C@H]5C=C[C@H]3[C@H]54)[C@H]3C=C[C@H]1[C@H]23	104285752	VWAWVLPZRWQIJZ-BTJQDTGESA-N	258.364	4.075	0	40	CIAB	
C[C@]12C[C@H]3[C@H](C=C[C@@H]1C2(Cl)Cl)C3(Cl)Cl	104291045	BIOGEJDBBKRXFH-XAMCCFCMSA-N	272.002	4.176	0	40	CIAB	
NNc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	197920340	LZBLMXUJRKYREM-UHFFFAOYSA-N	280.369	4.239	0	40	CIAB	
COc1ccc(CCC(=O)Nc2cc(C)cc(C)c2)cc1C	223166260	LKDXGJUCEBCHQV-UHFFFAOYSA-N	297.398	4.192	0	40	CIAB	
O=C(NCc1ccccc1)N1[C@H]2CC[C@H]1CC(=C1CCC1)C2	1775970878	KFUQQTAZMUWDHF-ROUUACIJSA-N	296.414	4.004	0	40	CIAB	
Cc1ccc(NC(=O)c2oc3ccccc3c2C)cc1	267349	SMGRQILLHAUSLJ-UHFFFAOYSA-N	265.312	4.302	0	40	CIAB	biogenic
CC[C@@H](C)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1	1469226	LMKGOJVQYYFBPU-CQSZACIVSA-N	297.398	4.390	0	40	CIAB	
Nc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1	1604152	CRWXSGFMHJNOST-UHFFFAOYSA-N	288.394	4.476	0	40	CIAB	
O=C(NCc1cccc(Cl)c1)c1c(F)cccc1Cl	3562431	VZJCBVQZOJVQTL-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
CCCCCCNCc1cc(Cl)ccc1OCC	7260990	CZNDBDHRWOICHY-UHFFFAOYSA-N	269.816	4.409	0	40	CIAB	
CCC[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12	13616550	BGQSGRPWZNOGTQ-RHSMWYFYSA-N	298.411	4.418	0	40	CIAB	
OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1	19045441	KRGFOUGVZFEEBW-UHFFFAOYSA-N	284.142	4.018	0	40	CIAB	
COc1ccc(CNc2ccc(C(C)C)cc2)cc1	19912318	YDKHCODSMKQDAB-UHFFFAOYSA-N	255.361	4.431	0	40	CIAB	
CC[C@@H](C)C(=O)N[C@H]1CCSc2ccc(Cl)cc21	36660208	MIPVJLMCZMLTQR-SKDRFNHKSA-N	283.824	4.039	0	40	CIAB	
Cc1ccc(CNc2c(C)nn(C(C)C)c2C)s1	37787695	PGDBTAIOGQDSPT-UHFFFAOYSA-N	263.410	4.063	0	40	CIAB	
Cc1cc([C@@H](C)NC(=O)c2sccc2C)c(C)s1	40074306	HGFQIJUYDYMUEV-SNVBAGLBSA-N	279.430	4.226	0	40	CIAB	
CC(C)c1cc(Cl)ccc1OCC[C@H]1CCCCN1	42770919	CQSWSXYEKJHAPZ-CQSZACIVSA-N	281.827	4.374	0	40	CIAB	
Clc1nc2ccccc2c(Cl)c1Br	71256542	KSNZWIOLQJRGRP-UHFFFAOYSA-N	276.948	4.304	0	40	CIAB	
CC[C@H](N)c1cnc(SCc2ccccc2)cc1C	72223456	PHHIHEXJUTYDTD-HNNXBMFYSA-N	272.417	4.092	0	40	CIAB	
CCCc1ncc(CN(C)c2ccc(F)c(F)c2)s1	95468655	FCDMLFTXARLYMM-UHFFFAOYSA-N	282.359	4.010	0	40	CIAB	
CCOc1ccc2c(c1)c(C(C)=O)c(C)n2C(C)C	223772027	RZUOSTIPOJGZSO-UHFFFAOYSA-N	259.349	4.132	0	40	CIAB	
Cc1ccc(C)c(NC(=S)NCCSC(C)(C)C)c1	225349906	PKCMJQDVPBHCIU-UHFFFAOYSA-N	296.505	4.122	0	40	CIAB	
O=C(O)c1cc2ccccc2n1CCC1CCCCC1	379906932	KTRAESDHIJLNCR-UHFFFAOYSA-N	271.360	4.310	0	40	CIAB	
O=C(OCc1cccc(Cl)c1)c1ccccc1Cl	409197688	MEACFFZBLQAKMN-UHFFFAOYSA-N	281.138	4.350	0	40	CIAB	
Cc1nc2cc(C(=O)O)ccc2n1-c1ccc(C(C)C)cc1	266870	BTLSWBMEMDCLOP-UHFFFAOYSA-N	294.354	4.156	0	40	CIAB	
c1ccc(Cc2nc3cc4ccccc4cc3[nH]2)cc1	793074	LUWXAOJBEKBFMR-UHFFFAOYSA-N	258.324	4.307	0	40	CIAB	
Cc1ccc(CCC(=O)c2ccc(F)c(F)c2)cc1C	2517672	OZBHRLUWCMOZEZ-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
CC[C@H]1CC[C@]2(C)c3[nH]c4ccccc4c3CCCN2C1	4044460	VWIGIUHQLACFJB-IFXJQAMLSA-N	282.431	4.451	0	40	CIAB	biogenic
CC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1	7642647	VNUKWQUYFGQWAF-DHZHZOJOSA-N	299.757	4.195	0	40	CIAB	
Cc1csc(NC(=O)c2cc3cc(Cl)ccc3o2)n1	7807434	NPZKMFZQTPTHBZ-UHFFFAOYSA-N	292.747	4.103	0	40	CIAB	
Clc1ccccc1[C@@H]1SCc2nc3ccccc3n21	13223029	NMTHEQHYUCNJIO-HNNXBMFYSA-N	286.787	4.483	0	40	CIAB	
CCCCC[C@@H](C)NC(=O)Nc1ccc(C)c(F)c1	13320215	LCENLIHDWCDZSW-GFCCVEGCSA-N	266.360	4.224	0	40	CIAB	
CCc1ccccc1NC(=O)N[C@@H](C)c1ccc(C)cc1	17008864	YHEAOBBMRPABMX-AWEZNQCLSA-N	282.387	4.440	0	40	CIAB	
Cc1cc(Br)ccc1NCc1ccc(O)cc1	19905558	AYOCTUZGYWTSSO-UHFFFAOYSA-N	292.176	4.075	0	40	CIAB	
NCc1ccc(Oc2cccc(Cl)c2Cl)cc1	20469868	HWHMEGUWURTJBZ-UHFFFAOYSA-N	268.143	4.244	0	40	CIAB	in-vitro
Cc1cc2cc(NC(=O)c3ccc(C)c(C)c3)ccc2[nH]1	32818540	WUDMJXAMXIZBSB-UHFFFAOYSA-N	278.355	4.345	0	40	CIAB	
CC[C@H](NC(=O)[C@@H](C)Oc1ccccc1C)c1ccccc1	36562677	LWWNCYQKAFXIDZ-WBVHZDCISA-N	297.398	4.030	0	40	CIAB	
Cc1ccc(C(=O)CCC(=O)Nc2ccc(F)cc2)c(C)c1	49904890	OCZKYTRHLOWBJR-UHFFFAOYSA-N	299.345	4.044	0	40	CIAB	
CCc1cccc2c(Nc3ccc(C(=O)O)cc3)ccnc12	64874801	NYJLFYZRDQDFFA-UHFFFAOYSA-N	292.338	4.239	0	40	CIAB	
Clc1ncccc1[C@@H]1CCCN1Cc1ccccc1	72211489	FGLLZCHCONWYJZ-HNNXBMFYSA-N	272.779	4.072	0	40	CIAB	
CC(C)Oc1ncccc1[C@H]1CCCN1Cc1ccccc1	72211949	GPHLTJURSCHTEK-GOSISDBHSA-N	296.414	4.206	0	40	CIAB	
CC[C@H](C)Nc1ncccc1[C@@H]1CCCCN1C(C)C	72213428	XDNGZZLWWCNZMK-HOCLYGCPSA-N	275.440	4.227	0	40	CIAB	
CC[C@@H](N)c1cnc(SC2CCCCC2)c(C)c1	72222801	FPUZSJYOTVPIRV-CQSZACIVSA-N	264.438	4.225	0	40	CIAB	
Cc1cc(F)ncc1-c1ccc(OC(F)(F)F)cc1	90411495	VAVMTGGQCSGRJQ-UHFFFAOYSA-N	271.213	4.095	0	40	CIAB	
Cc1cccc(CO)c1OCc1c(Cl)cccc1Cl	95095187	YQUURPUQZCJJKQ-UHFFFAOYSA-N	297.181	4.373	0	40	CIAB	
CC[C@H](N[C@H]1CCO[C@H](C)C1)c1ccc(Cl)s1	95983756	SXOLBLVODBOWJO-VWYCJHECSA-N	273.829	4.010	0	40	CIAB	
CC(=O)O[C@]1(C)CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C	100068844	HQKQRXZEXPXXIG-VJOHVRBBSA-N	264.409	4.181	0	40	CIAB	endogenous,in-man
OCc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1	216796898	JONQXAQSQHJEIL-UHFFFAOYSA-N	294.137	4.294	0	40	CIAB	
CC[C@@H](NC(=O)Cc1ccc(C)cc1C)c1ccccc1	222634772	XVCZRBFEXCKOQM-GOSISDBHSA-N	281.399	4.113	0	40	CIAB	
Cc1ccc(C(=O)Cc2cccs2)c(Cl)c1	235873188	XROZVNJVOQRWCR-UHFFFAOYSA-N	250.750	4.135	0	40	CIAB	
C[C@H]1CCCCN1C(=O)c1c(Cl)cccc1Cl	279240	UFDTUGMGZMXZSK-VIFPVBQESA-N	272.175	4.008	0	40	CIAB	
c1csc(-c2csc3ncnc(N4CCCC4)c23)c1	349921	OHIBIOFFWNRYIJ-UHFFFAOYSA-N	287.413	4.020	0	40	CIAB	
COc1c2ccoc2nc2ccc3c(c12)C=CC(C)(C)O3	1680154	WVBLHNOAFTUBSS-UHFFFAOYSA-N	281.311	4.174	0	40	CIAB	biogenic
O=C(c1ccccc1)N1c2ccccc2C[C@@H]2CCCC[C@H]21	1693345	MHMRCFFUKQJNJW-PKOBYXMFSA-N	291.394	4.448	0	40	CIAB	
CCOC(=O)/C=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C	1737256	BQPUJVCOJQFLBQ-XRXBPEMBSA-N	262.393	4.435	0	40	CIAB	
COc1ccccc1/C=C/C(=O)Oc1c(C)ccc(C)c1C	3284124	XGSFTROWDSPCBN-VAWYXSNFSA-N	296.366	4.239	0	40	CIAB	
COc1ccc2oc(C(=O)Nc3ccccc3F)c(C)c2c1	3517003	ZZCIDPFQXSQGJR-UHFFFAOYSA-N	299.301	4.141	0	40	CIAB	
C[C@H](Cc1ccccc1)N(C)[C@H](C)Cc1ccccc1	3652504	HJNVYHKUBNVMDC-IAGOWNOFSA-N	267.416	4.181	0	40	CIAB	in-vitro
O=C(Nc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2	3897107	SNAKAMFWKNQXQY-UHFFFAOYSA-N	289.806	4.495	0	40	CIAB	
CCc1ccc(Oc2c(C)oc3cc(O)ccc3c2=O)cc1	5686788	PWJPAXCXVLLWHJ-UHFFFAOYSA-N	296.322	4.162	0	40	CIAB	
CCNC(=S)Nc1ccccc1Oc1cccc(C)c1	7738012	JQGJRZHBCGIFET-UHFFFAOYSA-N	286.400	4.094	0	40	CIAB	
CCOc1ccc2ccccc2c1CN[C@@H](C)CC	8326616	JAWVSTMHJKUHKK-ZDUSSCGKSA-N	257.377	4.127	0	40	CIAB	
Cc1cccc2cc(CNc3cccc(Cl)c3)c(=O)[nH]c12	12492369	FZYYCUOASVFLNK-UHFFFAOYSA-N	298.773	4.102	0	40	CIAB	
Cc1ccc(NC(=O)N2CCCc3ccccc32)cc1C	15934533	FDCKLUJNIZJPFT-UHFFFAOYSA-N	280.371	4.288	0	40	CIAB	
Cc1ccc(NC(=O)c2cc3ccccc3s2)c(O)c1	17410356	IOYFNFLXSHMEQI-UHFFFAOYSA-N	283.352	4.168	0	40	CIAB	
CCOc1ccc(CNc2cccc(C)c2)cc1OC	20085223	XAKMOWRINOWDJE-UHFFFAOYSA-N	271.360	4.014	0	40	CIAB	
CCCC[C@@H](CC)COC(=O)c1ccc(NC)cc1	38877388	BJNUBFKLXPUYKI-CYBMUJFWSA-N	263.381	4.102	0	40	CIAB	
Cc1ccccc1CNC(=O)Nc1ccccc1C(C)C	40023927	VPZHJPXNVBBGFQ-UHFFFAOYSA-N	282.387	4.440	0	40	CIAB	
CCc1nc(NC(=O)c2ccc(F)cc2Cl)sc1C	40118987	MLFALIKMWPUMOD-UHFFFAOYSA-N	298.770	4.059	0	40	CIAB	
Fc1ccc(F)c(COc2ccccc2Br)c1	42254779	QIXCKKDHFABOIK-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
C[C@H](CCNCCc1ccccc1)c1ccccc1	43532751	KVZLNLYDPFIXMD-MRXNPFEDSA-N	253.389	4.013	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1	95633998	RGZKVJBXOPUNEE-LSDHHAIUSA-N	288.387	4.058	0	40	CIAB	
CC1=CC(C)(C)Nc2cc(Br)c(C)cc21	199804788	CNBMMRLMLGBVPV-UHFFFAOYSA-N	266.182	4.365	0	40	CIAB	
Fc1cc(Br)cc(F)c1OC1CCCCC1	224043617	GLSOWQPRYGBOCS-UHFFFAOYSA-N	291.135	4.439	0	40	CIAB	
O=C(NC1(c2cccs2)CCCC1)c1ccsc1	390826531	AEAVGMIFBKNUEF-UHFFFAOYSA-N	277.414	4.009	0	40	CIAB	
Cc1ccc(C(=O)C(F)(F)C(F)(F)F)c(Cl)c1	575242707	DEWJPWCPCYUCED-UHFFFAOYSA-N	272.600	4.029	0	40	CIAB	
COc1c(F)cccc1C(=O)C[C@H](C)CC(C)(C)C	575359102	QOEVGRXIPPIWDI-NSHDSACASA-N	266.356	4.479	0	40	CIAB	
COc1cc(C(F)F)ccc1OCc1ccccc1	1857793781	POVJTVPYGOQONP-UHFFFAOYSA-N	264.271	4.212	0	40	CIAB	
COc1ccccc1O[P@](C)(=O)Nc1ccc(F)cc1	326125	KCCGIKWLURYSHQ-FQEVSTJZSA-N	295.250	4.148	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2ccc(C)c(C)c2)c1	505909	ARCVMNPXJWKEBT-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
CC(C)CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2	570014	VFSHUCUIAAXDGP-UHFFFAOYSA-N	265.356	4.242	0	40	CIAB	
O=C(Cc1ccccc1)c1ccc(C(F)(F)F)cc1	1557076	SOHDNUBGOFCYMP-UHFFFAOYSA-N	264.246	4.131	0	40	CIAB	
CSc1c2c(c(C)c3c1[nH]c1ccccc13)C=NCC2	1580540	OBTVHDQURUMEDJ-UHFFFAOYSA-N	280.396	4.326	0	40	CIAB	
O[C@H]1c2ccccc2-c2c(Cl)cc(Cl)cc21	1609828	WLCVDUMJUDXCNU-ZDUSSCGKSA-N	251.112	4.056	0	40	CIAB	
CCOP(=O)(O/C=C(/Cl)c1ccccc1)OCC	2042623	ZDGUWAHJBCBAEQ-ZRDIBKRKSA-N	290.683	4.422	0	40	CIAB	
COc1ccccc1CCC(=O)c1ccc(Cl)c(F)c1	2516468	ZNTCGLUZDAMBAQ-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
Cc1ccc(C)c(CCC(=O)c2ccc(F)c(F)c2)c1	2517568	IKSJNRDXRRFPFZ-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
CCc1cccc(CC)c1Nc1nc(Cl)c(C=O)s1	2617550	CWUJFZLMEXJHGM-UHFFFAOYSA-N	294.807	4.477	0	40	CIAB	
CCCSc1nnc(Nc2ccccc2C)s1	2651074	XHCURWOKPZKPES-UHFFFAOYSA-N	265.407	4.092	0	40	CIAB	
Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nccc3N2)cc1C	4291321	OBUIPHQKIZTUPO-STQMWFEESA-N	295.308	4.160	0	40	CIAB	
CCc1ccc2oc(-c3ccc(Cl)c(N)c3)nc2c1	5658439	OYYANEZTJREQEW-UHFFFAOYSA-N	272.735	4.293	0	40	CIAB	
O=C(CCSc1ccccc1)Nc1cccc(Cl)c1	8287512	TYWSROSXJZTYMS-UHFFFAOYSA-N	291.803	4.461	0	40	CIAB	
O=C(c1ccc2ccccc2n1)N1CCC[C@@H]2CCCC[C@H]21	10448430	CZVUXNYRUABXEV-MAUKXSAKSA-N	294.398	4.030	0	40	CIAB	
C[C@H]1C[C@@H](C)CN(C(=O)c2ccc(-c3ccccc3)cc2)C1	12631121	WFOVOWKOIWZQGT-IYBDPMFKSA-N	293.410	4.472	0	40	CIAB	
Cc1ccc([C@@H]2C[C@H](O)[C@@H](C)[C@@H](c3ccc(C)cc3)N2)cc1	13633527	XUTBFEKNQJBEOI-TTYHFUOFSA-N	295.426	4.076	0	40	CIAB	
Cc1ccc(-c2coc(-c3ccc(N)cc3)n2)c(C)c1	15869184	BECQNDOEJQJVLM-UHFFFAOYSA-N	264.328	4.208	0	40	CIAB	
CC[C@@H](NC(=O)[C@@H](C)Oc1cccc(C)c1)c1ccccc1	22526102	ZOTADBRSADOZJO-CRAIPNDOSA-N	297.398	4.030	0	40	CIAB	
Cc1ccc(NC(=O)Cn2c(C)cc3ccccc32)c(F)c1	23224769	UWQJTYCHYKYGFG-UHFFFAOYSA-N	296.345	4.036	0	40	CIAB	
CCc1ccc(C(=O)Nc2cc(C)nn2C2CCCC2)cc1	28243133	ULNVGUCLTFVMNO-UHFFFAOYSA-N	297.402	4.121	0	40	CIAB	
CC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(C(C)C)c2)c1C	29377098	FDBIHZFPZJUBFR-UHFFFAOYSA-N	298.386	4.210	0	40	CIAB	
C[C@@H]1C[C@H]1C(=O)Nc1ccccc1-c1cccs1	32857920	HGTJDZYTGMNZDE-ZYHUDNBSSA-N	257.358	4.010	0	40	CIAB	
CC(C)c1ccc(SCC(=O)c2ccn(C)c2)cc1	35229170	KZOIETCYBPAFJG-UHFFFAOYSA-N	273.401	4.124	0	40	CIAB	
CCc1ccc([C@H](O)c2ccc(Br)cc2)cc1	40243349	XBJATVSQVYHBRZ-HNNXBMFYSA-N	291.188	4.093	0	40	CIAB	
Cc1c(F)cccc1NC(=O)Nc1ccc(F)c(F)c1	51354527	BZPZCWSUQJWZNL-UHFFFAOYSA-N	280.249	4.056	0	40	CIAB	
O=[S@](Cc1ccccc1)Cc1cccc2ccccc12	58342109	IVGZLRYPJKAKBE-FQEVSTJZSA-N	280.392	4.289	0	40	CIAB	
CC(C)CN1CCCC[C@H]1c1cccnc1Br	72211632	SAUOWQWPYCXVOA-ZDUSSCGKSA-N	297.240	4.027	0	40	CIAB	
Cc1cc(Nc2cccc(C(=O)O)c2)c2cccc(F)c2n1	78401620	GHAPZBMPAFAWDP-UHFFFAOYSA-N	296.301	4.124	0	40	CIAB	
C[C@@H](NCc1cc[nH]c1)c1ccc2ccccc2c1	86249443	HUFRCXDSULZOFQ-CYBMUJFWSA-N	250.345	4.019	0	40	CIAB	
O=C(O)c1cc(F)ccc1Sc1ccc(Cl)cc1	95348383	HTYAYIHNFBUIDP-UHFFFAOYSA-N	282.723	4.329	0	40	CIAB	
O[C@H](c1ccc(F)c(Cl)c1)C1CCCCCC1	95731340	JRNZFYOANXORPS-AWEZNQCLSA-N	256.748	4.483	0	40	CIAB	
CCOC(=O)CCCCOc1ccc(Cl)cc1Cl	95738568	FBRFVASBLYJTOM-UHFFFAOYSA-N	291.174	4.106	0	40	CIAB	
Cc1cnc([C@H](NCc2cccc3[nH]ccc23)C2CC2)s1	96429079	YWLRKDMACPCMMA-MRXNPFEDSA-N	297.427	4.174	0	40	CIAB	
Cc1c(-c2cccc(Cl)c2)c(=O)oc2ccccc12	58010	GSLMDLNDXPJYRX-UHFFFAOYSA-N	270.715	4.422	0	40	CIAB	biogenic
c1ccc2oc(Nc3nc4ccccc4s3)nc2c1	382822	LOEDWVLWOJXEGC-UHFFFAOYSA-N	267.313	4.181	0	40	CIAB	biogenic
N[C@@H](Cc1ccccc1)c1ccc2cccc3c2c1CC3	1595256	GMCGQHHOFOMUIL-IBGZPJMESA-N	273.379	4.181	0	40	CIAB	
Cc1c(-c2c(Cl)cccc2Cl)noc1CN(C)C	1611290	AIFDTVYZEPTUNA-UHFFFAOYSA-N	285.174	4.018	0	40	CIAB	
CCCCCCOc1ccc2oc(=O)cc(C)c2c1	2180722	YKCLWVWOJCIGRN-UHFFFAOYSA-N	260.333	4.061	0	40	CIAB	
CC(=O)N(CC[C@H](c1ccco1)C(C)C)Cc1ccco1	2439408	RENXDBQIYASEAE-INIZCTEOSA-N	289.375	4.051	0	40	CIAB	
Cc1ccc(C(=O)Nc2cc(C(C)C)c(O)cc2C)cc1	3182195	IXEWWTJNDMBSPH-UHFFFAOYSA-N	283.371	4.385	0	40	CIAB	
CCCCn1c2ccccc2n2cc(C(C)(C)C)nc12	4725913	IKVUIYUZLOGOOO-UHFFFAOYSA-N	269.392	4.387	0	40	CIAB	
c1csc(-c2nc(COc3ccc4c(c3)CCC4)co2)c1	5347692	PSJBOJUBPGJKHH-UHFFFAOYSA-N	297.379	4.471	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc3nc(C)sc3c2)c(C)o1	6542104	RHZDWYQAOCPWCL-UHFFFAOYSA-N	286.356	4.067	0	40	CIAB	
Cc1cccc(NC(=O)Cc2ccc3c(c2)CCCC3)c1	12821035	UTFCTHNPUWYLCZ-UHFFFAOYSA-N	279.383	4.055	0	40	CIAB	
Fc1ccccc1NC(=S)Nc1cccc2cnccc12	13685083	FIAYSJZBDFGGLN-UHFFFAOYSA-N	297.358	4.183	0	40	CIAB	
Cc1ccc(F)cc1NC(=S)Nc1ccc(F)cc1F	13840381	NPNFGJSDQZPGMZ-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
CCCCCCc1ccc(NC(=O)C(F)(F)F)cc1	16638420	SCGBRIMVMMLSCW-UHFFFAOYSA-N	273.298	4.310	0	40	CIAB	
COc1c2c(cc3occc13)OC1(CCCCC1)CC2=O	17173201	IAYAMFSSUCAZET-UHFFFAOYSA-N	286.327	4.110	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1N	19268901	YSWLXGDTGIXIHR-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Nc1ccc2nc(-c3cc(Cl)ccc3Cl)oc2c1	20424004	AUAOAFXLBFEEMK-UHFFFAOYSA-N	279.126	4.384	0	40	CIAB	
Cc1nc2cc(NC(=O)c3cccc(Cl)c3)ccc2o1	21831308	PQRXEYXGAWUXAE-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
Cc1csc(N(C(=O)c2ccoc2)c2ccccc2)n1	24464308	XIGXPPNWHKSZMC-UHFFFAOYSA-N	284.340	4.023	0	40	CIAB	
Cc1ccccc1Cc1cnc(Nc2ccccn2)s1	36635980	UNDWTPFJVVNVIT-UHFFFAOYSA-N	281.384	4.181	0	40	CIAB	
CCc1ccccc1NC(=O)N[C@@H](C)c1ccc(C)o1	40103449	VQQLVRBAOMQUTE-LBPRGKRZSA-N	272.348	4.033	0	40	CIAB	
CCCCCC[C@@H](CN1CCCCC1)N1CCCCC1	43754999	MJFIZKJWBVWOJX-SFHVURJKSA-N	280.500	4.297	0	40	CIAB	
Clc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1	70233712	ZRZUOSJTKSUZLN-UHFFFAOYSA-N	297.539	4.239	0	40	CIAB	
CCCCN1CCC[C@H]1c1ccc(NC2CCCC2)nc1	72213964	ILYRICHPSJFDGG-KRWDZBQOSA-N	287.451	4.373	0	40	CIAB	
CC[C@@H](C)n1nccc1NCc1cnc(C2CCC2)s1	95415448	SACLVXCKVKABBV-LLVKDONJSA-N	290.436	4.190	0	40	CIAB	
Cc1ccc(NC(=O)c2cccc3c2CCCC3)cc1	98073283	KDCOFSICLWVZGZ-UHFFFAOYSA-N	265.356	4.126	0	40	CIAB	
Fc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@H](c1ccccc1)N2	100837181	AECRXVHTIRYSNF-RRQGHBQHSA-N	269.319	4.070	0	40	CIAB	
Cc1cccc(C[C@@H](Sc2ccccc2)C(=O)O)c1C	225023771	VVIZNSMYSXCOMC-MRXNPFEDSA-N	286.396	4.091	0	40	CIAB	
Cc1cccc(C[C@H](Sc2ccccc2)C(=O)O)c1C	225023816	VVIZNSMYSXCOMC-INIZCTEOSA-N	286.396	4.091	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)c1ccccc1OCc1ccccc1	225210713	HKXKPAPVKQNGBW-OAHLLOKOSA-N	297.398	4.040	0	40	CIAB	
CCCOC(=O)c1cc(N)ccc1N[C@H](C)c1ccccc1	225458406	XDGRVRWPFICCKU-CYBMUJFWSA-N	298.386	4.009	0	40	CIAB	
Cc1ccc(NC(=S)NC2(C)CCCCC2)cc1	225841492	GVCFUTUASZWCFD-UHFFFAOYSA-N	262.422	4.004	0	40	CIAB	
CCC[n+]1ccc(-c2nc3ccc(Cl)cc3s2)cc1	226776495	CDGMCOCFWUPOJY-UHFFFAOYSA-N	289.811	4.314	0	40	CIAB	
FC(F)(F)C1CCN(c2nccc3ccccc23)CC1	527910935	OXZCLAVPXHMICU-UHFFFAOYSA-N	280.293	4.014	0	40	CIAB	
Cc1ccc2c(C)c(C(=O)Nc3cccnc3)oc2c1C	387716	RXXXWNYUYSFMAT-UHFFFAOYSA-N	280.327	4.005	0	40	CIAB	
CC(C)=C[C@H]1[C@@H](C(=O)Nc2cccc(F)c2C)C1(C)C	1425378	HGFCECSWDKNXCJ-WFASDCNBSA-N	275.367	4.311	0	40	CIAB	
C[C@@H](OC(=O)/C=C/c1ccccc1)c1ccccc1	1697369	CVEWELHXJQWZIR-XTZCOPOCSA-N	252.313	4.004	0	40	CIAB	
CC1(C)c2ccccc2-c2nc3ccccc3cc2[C@H]1O	2046452	JKYKTJFAJIASPD-GOSISDBHSA-N	275.351	4.226	0	40	CIAB	
Cc1ccc(C)c([C@H](C)NC(=O)c2cc(C)oc2C)c1	2769852	LEXQDXGTCOHXNP-ZDUSSCGKSA-N	271.360	4.004	0	40	CIAB	
CCC(C)(C)NC(=O)c1ccccc1-c1ccccc1	3339616	FZIVGMIYESMZBS-UHFFFAOYSA-N	267.372	4.272	0	40	CIAB	
CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccc(C)cc1	4103705	RYLMXMYYVOAIRR-LJQANCHMSA-N	292.382	4.001	0	40	CIAB	
CCCOc1cccc(CNc2ccc(F)cc2)c1	4739735	KCLLQUZCAKPDJV-UHFFFAOYSA-N	259.324	4.227	0	40	CIAB	
CCOc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1	6048124	GCGXVEORHXZEMQ-UHFFFAOYSA-N	291.350	4.491	0	40	CIAB	
CCNc1ncnc2scc(-c3ccc(Cl)cc3)c12	8147851	IWXDIHQHCNYRSU-UHFFFAOYSA-N	289.791	4.444	0	40	CIAB	
Cc1ccccc1-c1nnc(Nc2ccc(Cl)cc2)[nH]1	8903508	GWTYGLWDOBRYPP-UHFFFAOYSA-N	284.750	4.177	0	40	CIAB	
CCOc1cccc(NC(=O)c2ccccc2OC(C)C)c1	9817324	WSLHFZCDFVLMKT-UHFFFAOYSA-N	299.370	4.125	0	40	CIAB	
Cc1cc(C)nc(NC(=O)Nc2cc(Cl)ccc2C)c1	13283712	NACSMCINXLMTEQ-UHFFFAOYSA-N	289.766	4.304	0	40	CIAB	
CC[C@H](Oc1cccc(C)c1)C(=O)Nc1cccc(C)c1C	14022681	MDWBZZRCNYCPAI-SFHVURJKSA-N	297.398	4.408	0	40	CIAB	
O=C(/C=C\c1ccccc1)Nc1ccccc1C(F)(F)F	17023879	JOUNWYMNIGZVIA-KHPPLWFESA-N	291.272	4.357	0	40	CIAB	
Cc1ccc2nc(C)c(C(=O)NC3CCC(C)CC3)cc2c1	22020295	ZDPZBDVZQDLKAO-UHFFFAOYSA-N	296.414	4.160	0	40	CIAB	
CC(=O)N1N=C(c2cccc(Cl)c2)C[C@@H]1c1ccccc1	28525070	ZBUCZGHIOYWIFJ-QGZVFWFLSA-N	298.773	4.038	0	40	CIAB	
CCCCCC[C@@H](C)NCc1cc(OC)ccc1OC	34991412	FFTNYIKWUHODMB-CQSZACIVSA-N	279.424	4.152	0	40	CIAB	
CCCC(=O)c1ccc(OCc2ccccc2)cc1	36194951	FTPXAOXGGPMEKG-UHFFFAOYSA-N	254.329	4.248	0	40	CIAB	
O=Cc1c(Cl)cc(C(F)(F)F)cc1C(F)(F)F	38529729	FFSCXVIOXOGOIT-UHFFFAOYSA-N	276.563	4.190	0	40	CIAB	
CCc1ccc(NC(=O)c2ccc(CC)s2)cc1	39979738	GALNABLOMIEDMK-UHFFFAOYSA-N	259.374	4.125	0	40	CIAB	
CC[C@H](c1ccccc1)c1nc(-c2ccccc2)n[nH]1	42013359	JGBUKKABTWIXTP-OAHLLOKOSA-N	263.344	4.014	0	40	CIAB	
Cc1noc([C@H](C)SCc2nc(C(C)(C)C)cs2)n1	89718591	DYZTYWBFGUMRJK-QMMMGPOBSA-N	297.449	4.126	0	40	CIAB	
CC(C)N1c2cc(CF)c(C(=O)O)cc2[C@H](C)CC1(C)C	260725328	UPJUXSODONXDOP-LLVKDONJSA-N	293.382	4.355	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1cc(F)c(F)cc1OC	575358470	ZMJZBODSVRXAQZ-SNVBAGLBSA-N	270.319	4.373	0	40	CIAB	
CC(C)c1cc(N2CCC[C@@H](C)C2)nc2c(O)cccc12	685938481	UPSKMFHWTOEKNY-CYBMUJFWSA-N	284.403	4.300	0	40	CIAB	
c1ccc(-c2cc3c4ccccc4cnn3[s+]2)cc1	1554502617	UGWKIIZZXRGGEN-UHFFFAOYSA-N	263.345	4.497	0	40	CIAB	
CC(C)c1ccc(C(=O)Nc2ccccc2F)cc1	1284144	CGUNFMGPOBZEHS-UHFFFAOYSA-N	257.308	4.201	0	40	CIAB	
CCOC(=O)CCCCC(=O)c1ccc(C(C)(C)C)cc1	2580374	CUCTUKWCZDAENM-UHFFFAOYSA-N	290.403	4.290	0	40	CIAB	
CN(Cc1ccccc1)c1ncnc2c1oc1ccccc12	3285465	JCTRIYYYNXJDCN-UHFFFAOYSA-N	289.338	4.012	0	40	CIAB	
CCc1sc(C(=O)Nc2ccc(F)cc2C)cc1C	3486599	UFMIKSMQGYGFRN-UHFFFAOYSA-N	277.364	4.319	0	40	CIAB	
COc1cccc(Nc2nc3ccc(F)cc3s2)c1	4061301	GJPBFFOLDCIOSS-UHFFFAOYSA-N	274.320	4.188	0	40	CIAB	
CC1=C[C@](O)(c2nc3ccccc3s2)CC(C)(C)C1	5757736	DHSHIUVIUYVCHG-MRXNPFEDSA-N	273.401	4.250	0	40	CIAB	
c1cc2ccc(Oc3ncnc4sccc34)cc2cn1	5938725	YJHXZZCUWPXTHC-UHFFFAOYSA-N	279.324	4.032	0	40	CIAB	
CCC[C@H](C)C(=O)Nc1nc2ccc(OCC)cc2s1	6779245	ZHMMCHNMUAUMPO-JTQLQIEISA-N	292.404	4.070	0	40	CIAB	
O=C(Nc1nccs1)c1cc(-c2ccccc2)cs1	9607159	FPAZIJKLWOARAL-UHFFFAOYSA-N	286.381	4.124	0	40	CIAB	
O=C(c1ccccc1)c1ccccc1NC(=O)C1CCCC1	9951487	LSYPQZCJLVNRGB-UHFFFAOYSA-N	293.366	4.046	0	40	CIAB	
CC(C)NC(=O)c1csc(-c2ccc(C(C)C)cc2)n1	12822242	DUIYKGGZCLCDIJ-UHFFFAOYSA-N	288.416	4.072	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(Cl)o2)c(Cl)c1	14023289	BFUBIVRSMSGURF-UHFFFAOYSA-N	270.115	4.147	0	40	CIAB	
CCOc1ccccc1NC(=O)NC1CCCCCCC1	15934156	SVRYABMCVVIIPQ-UHFFFAOYSA-N	290.407	4.320	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1cc(C(C)(C)C)on1	28225585	ADNQSRIWBSCHNM-LLVKDONJSA-N	266.385	4.127	0	40	CIAB	
CC(C)(C)c1nc(-c2cc(F)ccc2F)cs1	32911923	CFIBIWOUENRAHU-UHFFFAOYSA-N	253.317	4.386	0	40	CIAB	
CC(C)(C)C(=O)CSc1ccccc1Br	35045020	IKFQDFKLTZPVGL-UHFFFAOYSA-N	287.222	4.156	0	40	CIAB	
Cc1cc(C)c(NC(=O)N[C@@H](C)c2ccc(C)o2)c(C)c1	40095789	FFYKSZNAOFMCEW-AWEZNQCLSA-N	286.375	4.396	0	40	CIAB	
CCc1ccc(C(=O)c2cc3ccc(OC)cc3o2)s1	41065136	QZRHZSOZTPWMBJ-UHFFFAOYSA-N	286.352	4.296	0	40	CIAB	
CC[C@H](C)c1cc(Cl)ccc1OC[C@@H]1CCCNC1	42775412	DHJYVAMVKRJPMS-QWHCGFSZSA-N	281.827	4.232	0	40	CIAB	
COc1ccc(-c2nc3c(Cl)cccc3s2)cc1N	45920803	PDEJLYSQWJLLGB-UHFFFAOYSA-N	290.775	4.208	0	40	CIAB	
CCC[C@H]1C(=O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	55421300	OWCTVXQJBQQGEI-BJLQDIEVSA-N	293.410	4.448	0	40	CIAB	
CC(C)(C)c1ccc(C[S@@](=O)Cc2ccccc2)cc1	58158358	MJUPBUPXBPTJFM-HXUWFJFHSA-N	286.440	4.433	0	40	CIAB	
Cc1ccc(-c2cc(-c3cccs3)nc(N)n2)cc1C	71978319	YSONDSFOMTVEDM-UHFFFAOYSA-N	281.384	4.071	0	40	CIAB	
CCCCN1CCCC[C@H]1c1ccc(NCCC)nc1	72213219	XTSWGBZRUUDSBB-INIZCTEOSA-N	275.440	4.231	0	40	CIAB	
CC1(NC(=O)Nc2ccccc2Cl)CCCCC1	89919280	USTFSHQWHCKTJB-UHFFFAOYSA-N	266.772	4.184	0	40	CIAB	
CN(c1ccccc1)c1ccc(Br)c(F)c1	95915948	MOYTVTBPFKIGTK-UHFFFAOYSA-N	280.140	4.356	0	40	CIAB	
CCc1ccc(CC(=O)Nc2ccc(OC(C)C)cc2)cc1	222695774	OMAHNUDAGWMBPF-UHFFFAOYSA-N	297.398	4.217	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1ccc(OC)c(Cl)c1	225116902	WIJASAUKAAJWEV-LBPRGKRZSA-N	297.826	4.295	0	40	CIAB	
CCC1(NC(=S)Nc2ccccc2Cl)CCCC1	225844181	JNCZEITXBCMBBA-UHFFFAOYSA-N	282.840	4.349	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1cccc(C(=O)OCC)c1	575362203	NGVATZGDJZSOKU-CYBMUJFWSA-N	276.376	4.262	0	40	CIAB	
CSc1ccccc1CCC(=O)c1cccc(F)c1	2516611	RLUWJLDENVQFBS-UHFFFAOYSA-N	274.360	4.363	0	40	CIAB	
On1c(-c2ccccc2Cl)nc2ccc(Cl)cc21	3063570	KAYIRMVCJBVHAK-UHFFFAOYSA-N	279.126	4.247	0	40	CIAB	
O=C(CSc1ccc(Br)cc1)c1ccco1	3217602	SNIKCXYUYIKBCC-UHFFFAOYSA-N	297.173	4.017	0	40	CIAB	
COc1cccc(/C=C/C(=O)Nc2c(C)cc(C)cc2C)c1	3547895	VMNSXOFFQZPSIK-CMDGGOBGSA-N	295.382	4.272	0	40	CIAB	
CCC[C@H](OC(C)=O)[C@@H]1C[C@H](C(C)C)CC[C@@H]1C	4705611	AUOHSYUXOISSQC-XZDPQHSOSA-N	254.414	4.427	0	40	CIAB	
CC1=NN2C(c3ccc(C)cc3)=CSC2=NC(C)(C)C1	5811830	MFNVJXIJXFLVOY-UHFFFAOYSA-N	285.416	4.256	0	40	CIAB	
Cc1cc(C)c2nc(NC(=O)CC(C)(C)C)sc2c1	6509995	LOPWUCLSBPNYOC-UHFFFAOYSA-N	276.405	4.288	0	40	CIAB	
CN(Cc1ccccc1)C(=O)Nc1ccccc1Cl	6638150	JSMNZJUOOZXCFP-UHFFFAOYSA-N	274.751	4.004	0	40	CIAB	
C1=C(CCNc2ncnc3sc4c(c23)CCC4)CCCC1	6861341	ANFAQPOCLNZMHK-UHFFFAOYSA-N	299.443	4.482	0	40	CIAB	
COc1cccc(C=O)c1OCc1cccc2ccccc12	8495474	IOLYDJNVNUQYLZ-UHFFFAOYSA-N	292.334	4.240	0	40	CIAB	
S=C(NC1CCCCC1)c1cccc(Br)c1	9188046	FVPGTUCRVMQEKZ-UHFFFAOYSA-N	298.249	4.047	0	40	CIAB	
CC(C)CCN(C(=O)Nc1cccnc1)c1ccccc1	12324648	BTEZWQNEJVDBGJ-UHFFFAOYSA-N	283.375	4.166	0	40	CIAB	
C[C@H](CNC1CCCCC1)Oc1ccc(Cl)cc1	19737920	KQKPXZCVEUXFKA-GFCCVEGCSA-N	267.800	4.030	0	40	CIAB	
N[C@H](c1ccccc1)c1ccc(Cl)cc1Cl	19804005	WAUHYSYCFRQOFK-CYBMUJFWSA-N	252.144	4.042	0	40	CIAB	
CC(C)(C)c1ccc(OC2CCNCC2)c(C(C)(C)C)c1	20545468	OHMGJYNXZJQPAC-UHFFFAOYSA-N	289.463	4.412	0	40	CIAB	
O=C(C[C@H]1C=CCC1)N[C@H](c1cccs1)C1CCCC1	32396933	KSUYXFLITQDHRE-GUYCJALGSA-N	289.444	4.452	0	40	CIAB	
Cc1cc(F)ccc1C(=O)NCc1cccc2ccccc12	33658070	QQAWZOOQYNIWAB-UHFFFAOYSA-N	293.341	4.217	0	40	CIAB	
CCc1ccc(C(=O)[C@H](C)Sc2nc(C)cs2)cc1	35184868	FPCAUFIXKOWUGL-NSHDSACASA-N	291.441	4.377	0	40	CIAB	
O=C(/C=C/c1cc(Cl)ccc1Cl)Nc1ccccn1	36395723	YARCHXJBYAJAIU-QPJJXVBHSA-N	293.153	4.040	0	40	CIAB	
O[C@@H](c1cccc(Cl)c1)c1cccc(Br)c1	41498522	OYAXBKJQKAGKPW-CYBMUJFWSA-N	297.579	4.184	0	40	CIAB	
Cc1cccc(CCC(=O)c2c(C)cccc2C)c1	43211968	RLKPAUKPHAHZPR-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
CC(C)c1ccc(CNC(=O)Nc2ccc(F)cc2)cc1	44845288	DQQRDHNOGJPUFI-UHFFFAOYSA-N	286.350	4.271	0	40	CIAB	
CCCCc1ccc(NC(=O)[C@H]2C[C@H]2c2cccnc2)cc1	58144788	CQMHRXNSZNJXJI-ROUUACIJSA-N	294.398	4.166	0	40	CIAB	
O=C(Nc1ccc(Cl)c(F)c1)Oc1ccccc1	70264101	KDGPOUYSABMLPS-UHFFFAOYSA-N	265.671	4.090	0	40	CIAB	
CC(C)CSc1cccc(C(=O)C(F)(F)F)c1	95731675	RDVGRJOFTNIKSR-UHFFFAOYSA-N	262.296	4.180	0	40	CIAB	
CN(Cc1ccccc1)c1ccc(Br)cc1F	95915720	ZOGAHHYKJFURIE-UHFFFAOYSA-N	294.167	4.225	0	40	CIAB	
CCCC[C@@H](CC)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2	102256445	NEZMPHILKONUTC-QCODTGAPSA-N	265.441	4.144	0	40	CIAB	
Cc1c2c(c(C)c3c1[C@]1(C)C=C[C@]3(C)O1)[C@]1(C)C=C[C@]2(C)O1	104229072	UPQFNUYRIKUQSP-MUGJNUQGSA-N	294.394	4.364	0	40	CIAB	
CC(C)C(=O)c1cccc(OCc2ccccc2)c1	135045239	IKSMLATXOSFYKT-UHFFFAOYSA-N	254.329	4.104	0	40	CIAB	
CCC[C@H](C(=O)O)N1c2cc(C)ccc2[C@@H](C)CC1(C)C	223216407	NBRLPKARUPJNFD-DZGCQCFKSA-N	289.419	4.341	0	40	CIAB	
CCCN(c1cccc(Cl)c1Cl)[C@@H](CC)C(=O)O	224994003	PIMXRXGJMYFZSX-JTQLQIEISA-N	290.190	4.073	0	40	CIAB	
C[C@H](NC(=S)Nc1cccc(F)c1)c1ccc(F)cc1	225472198	BIOZPLYQMZSQMO-JTQLQIEISA-N	292.354	4.012	0	40	CIAB	
CC[C@@H](NC(=S)Nc1ccncc1)c1ccc(C)c(C)c1	225712896	RGUFBZMKTDEYBE-MRXNPFEDSA-N	299.443	4.136	0	40	CIAB	
Cc1cccc2cc(C(=O)NCc3ccccc3Cl)oc12	226043779	FQMQXUNNYQYONY-UHFFFAOYSA-N	299.757	4.325	0	40	CIAB	
Cc1ccc2nc(Cc3cc(F)cc(F)c3)oc2c1	228955341	XKXSQUWYZTYXOW-UHFFFAOYSA-N	259.255	4.005	0	40	CIAB	
Cc1cccc(Cc2ccccc2Br)c1	261828129	BDEYHIMHNKVDBJ-UHFFFAOYSA-N	261.162	4.348	0	40	CIAB	
O=C(CCc1c[nH]c2ccccc12)Nc1ccc(Cl)cc1	1507855	YZHTUNXIMBRVLM-UHFFFAOYSA-N	298.773	4.393	0	40	CIAB	
CC1CCN([C@H](c2ccccc2)[C@H](O)c2ccccc2)CC1	1666023	CKMLQILTWMWZQS-WOJBJXKFSA-N	295.426	4.193	0	40	CIAB	
CCN(CC)CCCNc1ccc(C2CCCC2)cc1	2193165	SAHJDXQXKVRQLF-UHFFFAOYSA-N	274.452	4.488	0	40	CIAB	
O=C(CCc1cc(F)cc(Cl)c1)c1ccc(F)cc1	2517751	NDQLHQXYNBVBFF-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12	4803785	HJTUINCBGMVXOB-LNMJFAINSA-N	284.399	4.008	0	40	CIAB	biogenic,in-vitro
Cc1c(C(=O)N2CCCC2)oc2c1ccc1ccccc12	5392403	ZMVYTHTWIBLZLR-UHFFFAOYSA-N	279.339	4.130	0	40	CIAB	
COc1ccc2nc(C)cc(NCc3ccc(F)cc3)c2c1	6949184	NWJCMSSQJWHTAI-UHFFFAOYSA-N	296.345	4.303	0	40	CIAB	
Cc1ccc2c(CC(=O)N[C@H](C)c3ccco3)coc2c1C	8360191	LBQOVBSEUGEJHP-CYBMUJFWSA-N	297.354	4.063	0	40	CIAB	
Cc1cccc(NC(=O)CCc2ccc(Cl)cc2)c1	10403657	QHJJZKKWQVTRIO-UHFFFAOYSA-N	273.763	4.220	0	40	CIAB	
CCOc1ccc(C(=O)Nc2ccccc2CC)cc1C	13582270	HICXADCWZFCIPM-UHFFFAOYSA-N	283.371	4.208	0	40	CIAB	
C[C@@H](CC(=O)[C@@H]1[C@@H](C)C=CCC1(C)C)NCc1ccccc1	13758857	QMLSZOCKIAJRPY-BXWFABGCSA-N	299.458	4.362	0	40	CIAB	
Nc1cc(Cl)ccc1Oc1ccc2c(c1)CCC2	14629423	AOFLOCJUCQARQW-UHFFFAOYSA-N	259.736	4.203	0	40	CIAB	
Cc1cccc(O[C@@H](C)c2nc3ccccc3[nH]2)c1C	15833636	XYOXKRQTNFLCGZ-ZDUSSCGKSA-N	266.344	4.320	0	40	CIAB	
CCC(=O)Nc1ccccc1Oc1ccc(C)cc1	15984330	BOAZGGFHYXLSTH-UHFFFAOYSA-N	255.317	4.136	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)c1cccc(OCc2ccccc2)c1	17054315	BCHVMUPFHRFOQT-OAHLLOKOSA-N	297.398	4.040	0	40	CIAB	
COC(=O)[C@]1(C)CC[C@H](/C=C/c2ccccc2)C1(C)C	36019079	KIBWOROPKSAZGE-SNHZDALGSA-N	272.388	4.315	0	40	CIAB	
CCOc1ccc([C@H](C)NCc2ccc(Cl)o2)cc1	37489243	KQYTWAQAZYPHCP-NSHDSACASA-N	279.767	4.183	0	40	CIAB	
CCCCCNC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1	40946580	BFPWEOPLLZGSIW-CQSZACIVSA-N	291.435	4.058	0	40	CIAB	
Cc1ccc(C(=O)c2cc(F)cc(F)c2)cc1Cl	43210097	YIUABRSWODRTFC-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CCOC(=O)c1cc(-c2ccccc2)cc(Cl)c1OC	57339888	HIHDVBSEYMCUHV-UHFFFAOYSA-N	290.746	4.192	0	40	CIAB	
CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(O)cc2)cc1	60481248	WCUNSLSQWSBQHP-AWNIVKPZSA-N	295.382	4.342	0	40	CIAB	
Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2C)cc1C	64982563	FMHZZZUGXCPOGK-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
CCCn1c2ccc([C@@H](C)O)cc2c2cc([C@@H](C)O)ccc21	73634181	JHOQSPYXPGCGCM-CHWSQXEVSA-N	297.398	4.311	0	40	CIAB	
COC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1	86577215	KDERSOROQBFJIC-UHFFFAOYSA-N	296.244	4.284	0	40	CIAB	
CCc1ccc(NC(=O)Cc2cc(C)ccc2C)cc1	113948111	IFGWQOUYJYMFEC-UHFFFAOYSA-N	267.372	4.047	0	40	CIAB	
C(CCCCCC[C@H]1CO1)CCCCC[C@H]1CO1	139952933	KHOGZDMZNQXOFX-HOTGVXAUSA-N	254.414	4.465	0	40	CIAB	
O=C(c1cc(C(F)(F)F)ccc1Cl)C1CCC1	394801262	MNOIDJUBJGYLPH-UHFFFAOYSA-N	262.658	4.342	0	40	CIAB	
CC(C)(C)CC(=O)c1cccc(F)c1C(F)(F)F	575361199	UOUPQLFQOLHYNX-UHFFFAOYSA-N	262.246	4.463	0	40	CIAB	
CC1CCC(OC(=O)CCC2CCCCC2)CC1	1586584	FENWVCFUWRLXRU-UHFFFAOYSA-N	252.398	4.469	0	40	CIAB	
Cc1csc(Nc2ccccc2C(F)(F)F)n1	2655167	CWFYLIGSHQYRNF-UHFFFAOYSA-N	258.268	4.214	0	40	CIAB	
O=C(/C=C/c1ccco1)OCc1c(Cl)cccc1Cl	3249844	GMDYZRNVLSZCLN-VOTSOKGWSA-N	297.137	4.343	0	40	CIAB	
CC[C@H](C)c1ccc2oc(-c3ccc(N)cc3O)nc2c1	5610950	QAUBQMCNFNMNDS-JTQLQIEISA-N	282.343	4.296	0	40	CIAB	
Cc1ccc(S/C(=C\C(=O)O)c2ccccc2)cc1	5732001	GNNQWSSZESAUBI-PTNGSMBKSA-N	270.353	4.213	0	40	CIAB	
CC(=O)Nc1cc(-c2nc3cc(C)c(C)cc3o2)ccc1C	5747144	FQNDUJBKLOJYSG-UHFFFAOYSA-N	294.354	4.378	0	40	CIAB	
CCCCCC[C@@H](C)n1nc(O)c2c(C)cc(C)nc21	5865400	SXIDSPSGHYOOSV-CYBMUJFWSA-N	275.396	4.285	0	40	CIAB	
CCCCCNCc1c(OC)ccc2ccccc12	7261213	KVDQVRBZVXSSSL-UHFFFAOYSA-N	257.377	4.128	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)c1ccsc1	9544447	OMSCVIWVMRYIFP-UHFFFAOYSA-N	259.374	4.432	0	40	CIAB	
C[C@H]1Cc2cc(CNc3ccccc3Cl)ccc2O1	10299582	PKEIVGTVEWVDCM-NSHDSACASA-N	273.763	4.276	0	40	CIAB	
CCc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1	10701373	WWEWXEBZRDACDB-UHFFFAOYSA-N	273.763	4.084	0	40	CIAB	
CCCCC[C@H](C)NC(=O)Nc1cccc(SC)c1	13320130	YZZLBNQUDRIQIW-LBPRGKRZSA-N	280.437	4.499	0	40	CIAB	
Cc1cccc(NC(=O)N[C@H]2CCCc3ccccc32)c1	15952140	CMNHXYAZDZPGGI-KRWDZBQOSA-N	280.371	4.194	0	40	CIAB	
CCc1ccccc1NC(=O)N[C@@H]1CCCc2ccccc21	17023526	XEVUAEOFNNRFAJ-GOSISDBHSA-N	294.398	4.448	0	40	CIAB	
CC(C)(C)CCN[C@H]1CCCC[C@H]1NCCC(C)(C)C	19371963	QMXBPISHDZOHRJ-IYBDPMFKSA-N	282.516	4.349	0	40	CIAB	
CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(C)cc1	20456708	MQYLHWVNKXUCRE-KRWDZBQOSA-N	297.398	4.408	0	40	CIAB	
Cc1csc(Nc2cccc(C(F)(F)F)c2)n1	27754993	LOMSPWZFYJEMQW-UHFFFAOYSA-N	258.268	4.214	0	40	CIAB	
Cc1cn2c(/C=C/c3nc4ccccc4o3)c(C)nc2s1	32853606	SLXRFMHEDJOSEO-BQYQJAHWSA-N	295.367	4.324	0	40	CIAB	
COc1ccccc1C(=O)c1ccc(C(C)C)cc1	37409573	WGHCBMVNVSBNNB-UHFFFAOYSA-N	254.329	4.050	0	40	CIAB	
Cc1cc2cc(NC(=O)/C=C/c3cccs3)ccc2[nH]1	40072702	DOERKGIAPVFGRF-FNORWQNLSA-N	282.368	4.190	0	40	CIAB	
Cc1cc(C)cc([C@@H](O)c2ccccc2Br)c1	43560631	FKQRACLJJKOPCO-OAHLLOKOSA-N	291.188	4.148	0	40	CIAB	
O[C@@H](c1cccc(Cl)c1)c1ccccc1Br	44568670	KLRAZLFGXCVGCJ-ZDUSSCGKSA-N	297.579	4.184	0	40	CIAB	
Fc1ccccc1-c1ncc(C(F)(F)F)cc1F	47204588	WBBSXNODIUAUJD-UHFFFAOYSA-N	259.177	4.046	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2C[C@H]2C)c(OCc2ccccc2)c1	55784768	UFHSCFBBSFJJBV-ZBFHGGJFSA-N	295.382	4.169	0	40	CIAB	
Cc1nc(CN(Cc2ccccc2)Cc2ccco2)oc1C	64138109	QMUBBMLXVIFZAQ-UHFFFAOYSA-N	296.370	4.087	0	40	CIAB	
CCC(=O)c1cnc(N2CCCc3ccccc32)c(C)c1	72222870	MXAKHALUJUDRKH-UHFFFAOYSA-N	280.371	4.067	0	40	CIAB	
COc1cc([C@H](C)NCc2ccsc2)ccc1SC	95420296	RAFDELSWQZSACE-NSHDSACASA-N	293.457	4.329	0	40	CIAB	
Cc1ccc([C@H](O)c2ccc(Cl)c(C)c2)s1	95727948	WOHBIYUJQUFUGU-CYBMUJFWSA-N	252.766	4.100	0	40	CIAB	
CCCCSc1ccccc1C(=O)C(F)(F)F	95731501	MGVYIQVDFXIDIN-UHFFFAOYSA-N	262.296	4.324	0	40	CIAB	
Cc1ccc([C@H]2COc3ccc(Cl)cc3N2)cc1	96531174	HHSZLEWCUMELLP-CQSZACIVSA-N	259.736	4.194	0	40	CIAB	
Cc1ccc(-c2ccccc2)c(F)c1[Si](C)(C)C	219793737	XUQAOVDRAOUZHS-UHFFFAOYSA-N	258.412	4.346	0	40	CIAB	
CC(C)C1(NC(=S)Nc2cccc(F)c2)CCCC1	225855264	KEGYKCHFCMPHFB-UHFFFAOYSA-N	280.412	4.081	0	40	CIAB	
CSCCC(=O)c1c(C)cc(Br)cc1C	379795283	JKBZKTFLWGNERG-UHFFFAOYSA-N	287.222	4.002	0	40	CIAB	
CC(C)(CCl)C(=O)c1cc(Cl)cc(Cl)c1	382676643	UOICXHIPZBFVNI-UHFFFAOYSA-N	265.567	4.441	0	40	CIAB	
Cc1ccc(C(=O)CCCCBr)cc1Cl	382681428	BKGANDULTNVSNH-UHFFFAOYSA-N	289.600	4.396	0	40	CIAB	
Cc1ccc(C2=NN[C@@H]([C@@H](C)c3ccccc3)S2)cc1	409090211	LDIPPSBECSFNMA-XJKSGUPXSA-N	282.412	4.123	0	40	CIAB	
O=C(Nc1cnc(Cl)cc1Cl)C1CCC2(CC1)CC2	1524055200	GCSCWDKXQZNIIA-UHFFFAOYSA-N	299.201	4.297	0	40	CIAB	
COc1cccc(C(=O)CCc2ccc(C)cc2C)c1	2517476	KQBBNLKVYSSWLJ-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(C)cc2Cl)cc1	3438554	OABGFNAKIHNEDX-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
COc1ccc(CCCC(=O)Nc2ccc(C)cc2C)cc1	4679557	PYZSYJKYBFGHML-UHFFFAOYSA-N	297.398	4.273	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc3ccccc3n2)c(C)c1	5724740	FRYUIGFPZNRUHQ-UHFFFAOYSA-N	290.366	4.412	0	40	CIAB	
O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1CC=CCC1	8704720	RRHUQIKHDMGGPM-CYBMUJFWSA-N	284.384	4.105	0	40	CIAB	
CN(Cc1ccc(Br)cc1)C1CCCCC1	14217964	UHUAONMMVKWELP-UHFFFAOYSA-N	282.225	4.214	0	40	CIAB	
Cc1ccc(NC(=O)CNc2ccccc2C)cc1Cl	15085261	SGUWEAKBNKPDPL-UHFFFAOYSA-N	288.778	4.007	0	40	CIAB	
CCc1ccc(O[C@H](C)c2nc3ccc(F)cc3[nH]2)cc1	16903986	AQNWQJARWAKQIV-LLVKDONJSA-N	284.334	4.404	0	40	CIAB	
COc1ccc(C(C)(C)C)cc1NC(=O)[C@@H]1CC=CCC1	24005676	BTXUFOAFTLWRPX-CYBMUJFWSA-N	287.403	4.288	0	40	CIAB	
C/C=C/C=C/C(=O)Nc1nc(C)c(-c2ccccc2)s1	31967765	SXILUYZGMNODFN-HFBSYCRKSA-N	284.384	4.189	0	40	CIAB	
CC(C)=CCC/C(C)=C/CS(=O)(=O)c1ccc(C)cc1	33977051	YPBZFJKZSDUEID-NTCAYCPXSA-N	292.444	4.461	0	40	CIAB	
Cc1ccc(Br)cc1NCc1cccs1	37091170	VKMSACNGYYVBAX-UHFFFAOYSA-N	282.206	4.431	0	40	CIAB	
Clc1ccc(OC2CCNCC2)c(-c2ccccc2)c1	42775490	FGPCQBPOQCRAQR-UHFFFAOYSA-N	287.790	4.138	0	40	CIAB	
O=Cc1ccc(-c2cccc(OC(F)(F)F)c2)cc1	44563549	JYMZLWXOMHFXGP-UHFFFAOYSA-N	266.218	4.065	0	40	CIAB	
CC(C)CC(=O)c1cc(Br)cc(Cl)c1O	52068554	LDOZRWKJANODPY-UHFFFAOYSA-N	291.572	4.037	0	40	CIAB	
CCCN1CCC[C@@H]1c1ccc(OCc2ccccc2)nc1	72212020	HSHOMJRUZSEVSE-GOSISDBHSA-N	296.414	4.208	0	40	CIAB	
C[C@H](N[C@H](C)c1cc(F)cc(F)c1)c1ccccc1	94820319	JFBUPTFKLMWNFJ-NWDGAFQWSA-N	261.315	4.377	0	40	CIAB	
Cc1ccccc1CN[C@@H](C)c1cc2ccccc2[nH]1	95462774	OLDHPQYNVADJOX-AWEZNQCLSA-N	264.372	4.327	0	40	CIAB	
CC[C@H](C)Oc1cc(C)c(Br)c(C)c1	95915450	UOHGXNJTKHWXMR-JTQLQIEISA-N	257.171	4.243	0	40	CIAB	
O=C(c1ccc(Cl)c(Cl)c1)C(F)(F)Cl	95916647	XAIFBHOWSNQUMY-UHFFFAOYSA-N	259.466	4.008	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)NC1CCCCC1)C2	100994601	GZQSSSPAIPVQJC-QEORTHHSSA-N	279.424	4.260	0	40	CIAB	
Cc1cccc2c1N([C@@H](C(=O)O)C(C)C)C(C)(C)C[C@@H]2C	223209958	RTMFNFDMWOZESM-DZGCQCFKSA-N	289.419	4.196	0	40	CIAB	
Cc1ccc(N=c2[nH]c3ccccc3nc2Cl)cc1C	408755182	BXADTQLGORAOTR-UHFFFAOYSA-N	283.762	4.066	0	40	CIAB	
ClC1=CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3[C@@H]2C1	45186	BWKWEYCCHXBCAS-PZDGAKPMSA-N	298.817	4.230	0	40	CIAB	biogenic
CC[C@@H]1OC(c2ccc(OC)cc2)=Nc2ccccc21	88503	ARPZULYVQTYRKD-INIZCTEOSA-N	267.328	4.255	0	40	CIAB	
Cc1ccc(C(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc1	268702	ZZOBWZDWULNDRG-YJBOKZPZSA-N	271.404	4.036	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccccc2Cl)cc1C	288408	YHUTWQWDVMISRX-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
CCOc1ccccc1N1Cc2cc(C)c(C)cc2C1	559648	DIHHLRLLBQWWDB-UHFFFAOYSA-N	267.372	4.222	0	40	CIAB	
C=C(/C=C/CCCC)NC(=O)OCc1ccccc1	1591033	JDSCECJVYRBTKD-JXMROGBWSA-N	259.349	4.173	0	40	CIAB	
Cc1cc(Cc2ccccc2Br)ccc1O	1712768	UYPPMWQLMDGLTG-UHFFFAOYSA-N	277.161	4.054	0	40	CIAB	
COc1ccccc1NC(=O)Oc1ccc(Cl)cc1C	1732613	ZUTAPQOURARVOP-UHFFFAOYSA-N	291.734	4.268	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=O)Cc1cccc(OC)c1	3553632	RHYMVMFNUKKQBJ-CQSZACIVSA-N	297.398	4.390	0	40	CIAB	
CC1(C)[C@H]2CC[C@H](CCOC(=O)c3ccccc3O)[C@@H]1C2	4403605	GDPBFLNTKYRSFR-IPYPFGDCSA-N	288.387	4.011	0	40	CIAB	
O=C(Nc1ccccc1F)OC/C=C\c1ccccc1	5208213	VQDPCBDBIDZXFI-TWGQIWQCSA-N	271.291	4.088	0	40	CIAB	
Cc1ccc([C@H](NC(=O)C2CCC2)c2ccccc2)cc1	7686066	XUMAQUOQWBPHQS-GOSISDBHSA-N	279.383	4.001	0	40	CIAB	
COc1ccc(SCc2nc3ccccc3o2)cc1	7737108	SHAAAMVTYZPXNR-UHFFFAOYSA-N	271.341	4.129	0	40	CIAB	
CCCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12	9426267	KLXOAEKGZQGXRW-GOSISDBHSA-N	290.366	4.123	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1ccc2ccccc2n1	13002600	KLHNXIPTNVCKOS-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
CC[C@H](C)c1ccccc1OCC[C@H]1CCCCN1	20593607	OTSZIGMPFSZFLQ-LSDHHAIUSA-N	261.409	4.111	0	40	CIAB	
CCCCNC(=O)NCc1cccc(Oc2ccccc2)c1	32933427	SVNNNMOGJNRQNK-UHFFFAOYSA-N	298.386	4.078	0	40	CIAB	
Fc1ccc2c(C(F)(F)F)cc(Br)nc2c1	34556264	XCSFNBVLJFKKQB-UHFFFAOYSA-N	294.045	4.155	0	40	CIAB	
Cc1ccc(C)c(-c2cn3nc(C(C)C)sc3n2)c1	40963607	DHXRRDNKMUVMMP-UHFFFAOYSA-N	271.389	4.198	0	40	CIAB	
CCOc1ccccc1NC(=O)Nc1ccccc1CC	44844945	ZTPRSIFLIKLYHL-UHFFFAOYSA-N	284.359	4.292	0	40	CIAB	
CCN(C(=O)c1cccc(C(F)(F)F)c1)c1ccccc1	47219871	JOQSOUVHXUHSQP-UHFFFAOYSA-N	293.288	4.372	0	40	CIAB	
Cc1ccc2oc(/C=C/C(=O)NCc3ccccc3)cc2c1	67339684	YKRFDTDRIWWCTE-CSKARUKUSA-N	291.350	4.071	0	40	CIAB	
CO[C@@H](C)c1cccc(-c2ncnc3ccsc23)c1	67803104	XEEDSLGRAHGBNN-JTQLQIEISA-N	270.357	4.066	0	40	CIAB	
Cc1cc2c(Cl)nc(Cc3ccccc3)nc2s1	72210122	PBJDWCZEIQBYRI-UHFFFAOYSA-N	274.776	4.244	0	40	CIAB	
O=C(OCc1ccccc1)N1CCC[C@H]1c1ccsc1	72221680	XXTJKKLARNJLHQ-HNNXBMFYSA-N	287.384	4.222	0	40	CIAB	
CC(C)(C)Sc1ccc([C@@H](N)c2ccccc2)cn1	72225753	FCBYMANJAYDLHQ-HNNXBMFYSA-N	272.417	4.020	0	40	CIAB	
Cc1cc(OC(F)(F)F)ccc1NC(=O)OC(C)(C)C	95486388	RNRQXNBUZXGLHZ-UHFFFAOYSA-N	291.269	4.241	0	40	CIAB	
O=C(c1cccc2ccccc12)C(F)(F)C(F)(F)F	95917289	TXXLCADOEVSQRM-UHFFFAOYSA-N	274.188	4.220	0	40	CIAB	
Cc1ccc(NC(=O)c2cccc3c2CCCC3)c(C)c1	98073268	DFEGUFNQPQRLHQ-UHFFFAOYSA-N	279.383	4.435	0	40	CIAB	
O=C(NC1CCCCC1)O[C@H]1C[C@]23CCC[C@@H]2[C@@H]1CC3	100985760	NIVUAVHMNBXEKL-QSJFSLAZSA-N	277.408	4.014	0	40	CIAB	
O=C1CCCC[C@H]1[C@@H]1CCCCCN1Cc1ccccc1	217463936	SAESRSLNLIIPIA-ROUUACIJSA-N	285.431	4.191	0	40	CIAB	
Cc1cc(C=O)cc2c1N(C(C)C)C(C)(C)C[C@@H]2C	223181365	ROVJOTCPEPWLKW-ZDUSSCGKSA-N	259.393	4.308	0	40	CIAB	
CCC1(CC)C[C@H](NC(=O)C(C)(C)C)c2ccccc2O1	225086859	ZIORJCWFMFFMQE-AWEZNQCLSA-N	289.419	4.231	0	40	CIAB	
CC[C@@H](C)NC(=S)Nc1ccc(OC2CCCC2)cc1	225273545	SOPFEABFVCOGAK-GFCCVEGCSA-N	292.448	4.093	0	40	CIAB	
CCc1ccc(NC(=S)NC2(C)CCCCC2)cc1	225850574	OZABPTWVVZKDSQ-UHFFFAOYSA-N	276.449	4.258	0	40	CIAB	
Clc1ccc(-c2nc3cnccc3o2)cc1Cl	226281491	YBJNVBUUVBDDKN-UHFFFAOYSA-N	265.099	4.197	0	40	CIAB	
Cc1cc(-c2cccc(Cl)c2)ncc1Br	536952946	HXHPKDQKUUNANP-UHFFFAOYSA-N	282.568	4.473	0	40	CIAB	
CCC(C)(C)C(=O)c1ccc(OC)c(C(F)(F)F)c1	575360735	LOFMKJMPJURYMG-UHFFFAOYSA-N	274.282	4.333	0	40	CIAB	
O=C(CCCc1c[nH]c2ccccc12)NC1CCCCCC1	249186	NVHOBLZUHNKTDP-UHFFFAOYSA-N	298.430	4.330	0	40	CIAB	
O=C(Nc1cc(Cl)ccc1Cl)C1CCCC1	384127	XJZXLHWIYJXJLM-UHFFFAOYSA-N	258.148	4.122	0	40	CIAB	
c1ccc(-c2nccc(-c3cc4ccccc4s3)n2)nc1	1399311	KWSGBJHEGZOYPQ-UHFFFAOYSA-N	289.363	4.420	0	40	CIAB	
CC[C@@]1(C)Cc2ccccc2-c2nnc(-c3cccs3)n21	1424382	UAXVCCZMVLHFNR-KRWDZBQOSA-N	295.411	4.355	0	40	CIAB	biogenic
Cc1cccc(OC(=O)CCCOc2ccc(C)cc2C)c1	1914155	AWWKFWZNLCGCCJ-UHFFFAOYSA-N	298.382	4.376	0	40	CIAB	
Cc1cccc(C(=O)CCc2ccc(Cl)cc2)c1	2517265	VFAOKBRFTYAYBF-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
COc1ccc(-c2nc(Cl)c3ccc(F)cc3n2)cc1	2527415	XNTMFESYQCIMHQ-UHFFFAOYSA-N	288.709	4.098	0	40	CIAB	
COc1ccccc1NC(=O)/C=C/c1ccc(SC)cc1	3481746	HOWGFFZYZCSLPQ-FMIVXFBMSA-N	299.395	4.069	0	40	CIAB	
C[N+]1=C(/C=C/c2ccc(O)cc2)C(C)(C)c2ccccc21	4077503	JDSFIEKGBFHVTD-UHFFFAOYSA-O	278.375	4.112	0	40	CIAB	
CN1C(=O)c2ccccc2C1(c1ccccc1)c1ccccc1	4991644	HQUIZCSNXDHYGH-UHFFFAOYSA-N	299.373	4.064	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1ccccc1C	5509202	YOARNCZNTKBHEQ-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
COc1cc2c(cc1C)C1=C(CC2)C2=CCC(=O)[C@]2(C)CC1	5537938	AEQMEYOKRNYFRX-HXUWFJFHSA-N	294.394	4.403	0	40	CIAB	
O=C(Nc1cccc(/C=C/c2ccccn2)c1)C1CCCC1	6923528	WLHOYDUGUCLKLP-VAWYXSNFSA-N	292.382	4.381	0	40	CIAB	
COc1ccc(Oc2ccc(Cl)c(Cl)c2)c(N)c1	8306544	GWWXOCKCRNZFMA-UHFFFAOYSA-N	284.142	4.377	0	40	CIAB	
COCc1cccc(C(=O)Nc2cccc(Cl)c2C)c1	9364399	TXCYTOXTVFAMBL-UHFFFAOYSA-N	289.762	4.047	0	40	CIAB	
CSc1cccc(NC(=O)NCc2ccc(C)cc2)c1	13320049	DEAGBKVFEJLLKW-UHFFFAOYSA-N	286.400	4.039	0	40	CIAB	
CC[C@H](C(=O)Nc1cccc2cccnc12)c1ccccc1	14517784	BNIMKOAAUUCYBC-INIZCTEOSA-N	290.366	4.367	0	40	CIAB	
C[C@@H]1CCCC[C@H]1NC(=S)Nc1cccc2cnccc12	16212767	UNKAWEWECBFTFA-IUODEOHRSA-N	299.443	4.100	0	40	CIAB	
CC(C)CC[C@@H](C)NC(=S)Nc1ccc(F)cc1F	16238415	KIUWTAIHIRDENH-SNVBAGLBSA-N	286.391	4.076	0	40	CIAB	
COc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1F	18114685	QDIFOYFJQHQEHO-UHFFFAOYSA-N	293.725	4.048	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)CCc1ccco1	21355299	HYYJYFQVXFGYOF-UHFFFAOYSA-N	271.360	4.283	0	40	CIAB	
Cc1ccc(-c2nc3cc(F)ccc3n2C(C)C)cc1N	37439759	RWPSSNVVTKFPBT-UHFFFAOYSA-N	283.350	4.314	0	40	CIAB	in-vitro
Cc1cc(F)cc2c(Nc3cccc(C(=O)O)c3)ccnc12	64874766	VDNHINMACBETQS-UHFFFAOYSA-N	296.301	4.124	0	40	CIAB	
Cc1cc(NC(=S)Nc2cc(F)ccc2C)ccc1F	71760614	RBAMHUUIGIQJEB-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
Cc1ccc(C)c(OCC(=O)NC(C)(C)CC(C)(C)C)c1	75240718	MJZJUZWTIYQSJY-UHFFFAOYSA-N	291.435	4.013	0	40	CIAB	
O=C(Nc1ccccc1F)c1cccc(-c2ccoc2)c1	89660071	XGOCXEYJIMDXGY-UHFFFAOYSA-N	281.286	4.338	0	40	CIAB	
Nc1cc(-c2csc(N3CCCCC3)n2)ccc1Cl	95097238	VTIKAYHQWRYJBH-UHFFFAOYSA-N	293.823	4.036	0	40	CIAB	
CCCCN(CC)c1cc(Br)ccc1F	95915587	FRPDVUJBQOXDGI-UHFFFAOYSA-N	274.177	4.215	0	40	CIAB	
CN1CCC(=C2c3ccccc3N(C)c3ccccc32)CC1	196544711	UYRCSYOJRJQQMH-UHFFFAOYSA-N	290.410	4.295	0	40	CIAB	
c1ccc(-c2nc(CN3C[C@H]4CCC[C@@H]4C3)cs2)cc1	536672152	BMOZIDKTNGCLFA-HUUCEWRRSA-N	284.428	4.042	0	40	CIAB	
CC(C)c1c(-c2ccccc2)[nH]c2ccc(F)cc2c1=O	685938549	NVKDDIULKVKAOG-UHFFFAOYSA-N	281.330	4.458	0	40	CIAB	
CC(C)C[C@H](N)C1(c2ccc(F)cc2Cl)CCC1	1772714890	DGMBIIVIFXOSSI-AWEZNQCLSA-N	269.791	4.274	0	40	CIAB	
Cc1ccc(C)c(Nc2cc(=O)oc3ccccc23)c1	382993	HBMKZPGFXBGMAT-UHFFFAOYSA-N	265.312	4.153	0	40	CIAB	
CCCCCc1cc[n+](/C=C/c2ccccc2)cc1	1668269	NULBECRRJWGSGJ-SDNWHVSQSA-N	252.381	4.335	0	40	CIAB	
CCCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	1904902	VKHOTQWHJKOLEF-UHFFFAOYSA-N	279.689	4.488	0	40	CIAB	
Fc1ccc(Nc2ncnc3sccc23)cc1Cl	3285258	SDZQYPACAPOYTG-UHFFFAOYSA-N	279.727	4.227	0	40	CIAB	
CC1(C)[C@@H](CCc2ccccc2)CC[C@]1(C)C(=O)O	3846025	AKUSVKCJCIBVQM-WMLDXEAASA-N	260.377	4.146	0	40	CIAB	biogenic
O=C(Nc1cccc(Cl)c1)[C@H]1[C@H]2C=CCCCC[C@H]21	4664165	KTFMSXHNTBBWAF-ZNMIVQPWSA-N	275.779	4.271	0	40	CIAB	
CC[C@H](C)c1ccccc1NS(=O)(=O)c1cccs1	6348396	MRBPMJYMQNHWRB-NSHDSACASA-N	295.429	4.062	0	40	CIAB	
Cc1ccccc1NCc1cc2c(C)ccc(C)c2[nH]c1=O	12493052	BATZMYLRSMGRGV-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
Cc1ccc(C)c(-c2csc(Nc3cc(C)nn3C)n2)c1	12763716	XJSAORMEZVCECN-UHFFFAOYSA-N	298.415	4.212	0	40	CIAB	
Cc1cccc(NC(=O)N[C@@H](C)c2ccc(F)cc2F)c1	18175430	BXOLJCXDDYUKHJ-NSHDSACASA-N	290.313	4.156	0	40	CIAB	
CC[C@H](NC(=O)[C@@H](C)Oc1ccccc1)c1ccc(C)cc1	26208171	NXXUUANGMXIBPG-QAPCUYQASA-N	297.398	4.030	0	40	CIAB	
CSc1ccc([C@@H](C)NC(=O)CCc2ccccc2)cc1	27168308	ORMUMECOVMIMSH-CQSZACIVSA-N	299.439	4.219	0	40	CIAB	
CC(C)c1ccc(OC[C@@H](C)NC(=O)c2ccccc2)cc1	28293126	CLQCEEPMRCTWHS-OAHLLOKOSA-N	297.398	4.007	0	40	CIAB	
COc1ccc(F)cc1-c1cnc2ccc(Cl)cc2n1	32537382	BNIYKVULYUMTRA-UHFFFAOYSA-N	288.709	4.098	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1cc(C)nn1C1CCCC1	32648596	XQUQNUHYFNRBOW-CQSZACIVSA-N	291.439	4.462	0	40	CIAB	
CC(C)(C)c1ccc(Cn2c(C=O)nc3ccccc32)cc1	32664115	ZNALORUIKWWHLT-UHFFFAOYSA-N	292.382	4.195	0	40	CIAB	
Fc1ccc(Oc2nc3ccccc3nc2Cl)cc1	44842060	ALQKJZYVRTYTEU-UHFFFAOYSA-N	274.682	4.215	0	40	CIAB	
CCCCCOCc1cccc(Br)c1	49601180	QZXPSUYVJUMXRN-UHFFFAOYSA-N	257.171	4.156	0	40	CIAB	
Clc1ccc(OCc2ccccc2)c2ncccc12	60705805	LPPVIXWNCVGAJV-UHFFFAOYSA-N	269.731	4.467	0	40	CIAB	in-vitro
CC1=Nc2c(c(O)nn2C2CCCC2)[C@H](C(C)C)S1	71287501	IFENTVZOUBZIKJ-LBPRGKRZSA-N	279.409	4.198	0	40	CIAB	
c1ccc([C@H]2CN(CCC3CCCCC3)CCO2)cc1	78949924	XIYOXCURKBDFHL-GOSISDBHSA-N	273.420	4.030	0	40	CIAB	
Cc1cc(F)cc(NC(=O)c2ccc(Cl)cc2)c1	84847302	XLMQWJIBVLHHEV-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1cccnc1Nc1nc(Cc2ccsc2)cs1	96124519	FZKXXJVNJRWXRG-UHFFFAOYSA-N	287.413	4.242	0	40	CIAB	
O=C1c2c(ccc3ccccc23)C[C@H]1c1ccccc1	196451106	IZVMNGHVRKMQJT-KRWDZBQOSA-N	258.320	4.362	0	40	CIAB	
CCCN(c1cc(Cl)cc(Cl)c1)[C@@H](CC)C(=O)O	224995976	OGKQPGJNFQHXNM-LBPRGKRZSA-N	290.190	4.073	0	40	CIAB	
CCCCCc1ccc(-c2cc[nH]c2C(=O)O)cc1	1772714927	GXYDFZFXZGBGEJ-UHFFFAOYSA-N	257.333	4.113	0	40	CIAB	
O=C(Nc1ccc(F)cc1)N1[C@H]2CC[C@H]1CC(=C1CC1)C2	1776008576	HOWPIKIYCRSPCH-HOTGVXAUSA-N	286.350	4.075	0	40	CIAB	
Cc1ccc(-c2nc(-c3ccccc3)no2)c(C)c1	514626	OSROPXQVIZXXCS-UHFFFAOYSA-N	250.301	4.020	0	40	CIAB	
Cc1ccc(CSCC(=O)N[C@@H](C)c2ccccc2)cc1	565613	RYRHCYSURKAQNC-HNNXBMFYSA-N	299.439	4.106	0	40	CIAB	
O=C(N[C@H](c1ccccc1)c1cccs1)c1cccs1	1580211	FKJRQWIMXLHKPI-OAHLLOKOSA-N	299.420	4.329	0	40	CIAB	
CCCCCC(=O)NC(=S)Nc1cccc(Cl)c1C	2052118	PAVARPAGHJRYMR-UHFFFAOYSA-N	298.839	4.042	0	40	CIAB	
Cc1ccc(NC(=O)c2cc3sccc3n2C)c(C)c1	4971082	WFNVUFJHAQEJOB-UHFFFAOYSA-N	284.384	4.109	0	40	CIAB	
Cc1cc(O)ccc1-c1onc2ccc(Cl)cc12	5032115	FYPAWPVYFLIDPZ-UHFFFAOYSA-N	259.692	4.162	0	40	CIAB	
Cc1ccc(F)c(NC(=O)c2ccccc2Cl)c1	9447824	XTQVVPDNYGIJLQ-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1ccc(C(=O)Nc2cc(-c3ccc(C)cc3)no2)cc1	11913876	AKNZSGKDKFQKHM-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
O=C(NCc1cccc2ccccc12)c1ccc(Cl)cc1	19074481	BOJZSAIMBHCPLY-UHFFFAOYSA-N	295.769	4.423	0	40	CIAB	
Cc1cc(C)cc(NCCOc2ccccc2C)c1	19737750	UQZDUEQYRUJWTA-UHFFFAOYSA-N	255.361	4.103	0	40	CIAB	
Cc1ccc(Nc2nc3sc(C(=O)O)cc3s2)cc1	20284649	WIZCWDMGOGSYEC-UHFFFAOYSA-N	290.369	4.108	0	40	CIAB	
CN(Cc1c(F)cccc1Cl)C(=O)Nc1ccccc1	21835544	OLCSBYWJEQXMIU-UHFFFAOYSA-N	292.741	4.143	0	40	CIAB	
O=C(NC1CCCCC1)C1(c2cccc(Cl)c2)CCC1	24358884	PSMXQCIXUUDNOQ-UHFFFAOYSA-N	291.822	4.211	0	40	CIAB	
C=COP(=O)(Oc1ccccc1)Oc1ccccc1	35804212	RJYNTEFVOZNXEM-UHFFFAOYSA-N	276.228	4.413	0	40	CIAB	
CC(C)(C)c1ccc2nc(C(F)(F)F)cc(O)c2c1	36912667	GCAPEWWGEPPTEA-UHFFFAOYSA-N	269.266	4.257	0	40	CIAB	
FC(F)(F)c1ccnc(SCC2CCCCC2)n1	48412982	XMECVQHZLHHDGF-UHFFFAOYSA-N	276.327	4.168	0	40	CIAB	
Cc1ccc(F)c(NC(=S)Nc2cc(F)ccc2F)c1	65695483	DPMNPXGGPXYROG-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
CCN1CCC[C@H]1c1cccnc1Oc1ccccc1	72212191	IHSCRMUSJRTYHN-INIZCTEOSA-N	268.360	4.031	0	40	CIAB	
COc1ccc(NC(=O)[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1	114238073	HNSGVPAAXJJOPQ-XKQJLSEDSA-N	289.419	4.342	0	40	CIAB	
Cc1cccc(NC(=O)c2cccc3ccccc23)c1	39378	ZQIBGFUTQCVROE-UHFFFAOYSA-N	261.324	4.401	0	40	CIAB	
CC[C@@H](C(=O)c1ccc(OC)cc1)c1ccccc1	500144	IADSVVKUBCYPIR-MRXNPFEDSA-N	254.329	4.072	0	40	CIAB	in-vitro
CC(=O)[C@H](Cc1ccc(Cl)cc1)c1ccccc1	1848519	BRPUMIYBQYEVHM-INIZCTEOSA-N	258.748	4.255	0	40	CIAB	
Cc1ccc(Cn2cc(C=O)c(-c3ccc(C)cc3)n2)cc1	2558281	GIUSNILTDYPHLP-UHFFFAOYSA-N	290.366	4.028	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1	3155478	NZOFWYTWKDWYOM-CVEARBPZSA-N	265.356	4.046	0	40	CIAB	
CSc1cccc(NC(=O)/C=C/c2cccc(F)c2)c1	3548809	ZGWSHTUWIDMNSQ-CMDGGOBGSA-N	287.359	4.200	0	40	CIAB	
Cc1sc2ncnc(Oc3ccccc3)c2c1C	3568444	PPXVROZJDAUPPS-UHFFFAOYSA-N	256.330	4.100	0	40	CIAB	
Clc1ccc(C2=NO[C@H]3CCCCCC[C@H]23)cc1	3849392	VASBTAFIPANSKR-KBPBESRZSA-N	263.768	4.413	0	40	CIAB	biogenic
Clc1ccc2c(c1)-c1nncn1-c1ccccc1S2	5332128	WZZHWHYIRLPEQM-UHFFFAOYSA-N	285.759	4.052	0	40	CIAB	
O=C(O)[C@@H](Nc1c(Cl)cccc1Cl)c1ccccc1	5604192	IVRZWRJVWKAMMF-LBPRGKRZSA-N	296.153	4.231	0	40	CIAB	
C[C@H]1CCCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)C1	6253384	IVFFTALWUBAGKS-ZRQQLDRUSA-N	298.213	4.265	0	40	CIAB	
Cc1cc(SCc2ccccc2)nc(-c2ccccn2)n1	6796876	KHBOBKAGTCZBDA-UHFFFAOYSA-N	293.395	4.139	0	40	CIAB	
COc1ccc(O)c(-c2c(-c3ccc(C)cc3)n[nH]c2C)c1	8995177	AKQBNAFUESWKKZ-UHFFFAOYSA-N	294.354	4.075	0	40	CIAB	
Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3o2)n1	9341910	JBJCKIPBIBOWPZ-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
CCc1ccccc1NC(=S)N1c2ccccc2C[C@@H]1C	13838938	FPYPKPLHDMQTSR-ZDUSSCGKSA-N	296.439	4.397	0	40	CIAB	
CC(C)(C(=O)Nc1nc2ccccc2s1)c1ccccc1	14825895	PNJJUAZDFMXQAL-UHFFFAOYSA-N	296.395	4.213	0	40	CIAB	
Cc1ccc(OCCNc2cc(C)cc(C)c2)cc1	19737749	ZJYVXGMEXMMKFJ-UHFFFAOYSA-N	255.361	4.103	0	40	CIAB	
CC[C@H](NC(=O)c1cc(C)ccc1C)c1ccc(C)cc1	24040797	SEVVZGRRXINRCX-SFHVURJKSA-N	281.399	4.493	0	40	CIAB	
Cc1cc(C(=O)N[C@H](c2ccccc2)C(C)C)sc1C	26796830	ADZVEPYJDRPKTM-INIZCTEOSA-N	287.428	4.492	0	40	CIAB	
CC(C)c1ccccc1NC(=O)N[C@@H](C)c1ccncc1	40525706	FADMDMVHKATKBA-ZDUSSCGKSA-N	283.375	4.088	0	40	CIAB	
CC(C)c1nn2cc(-c3ccc(Cl)cc3)nc2s1	40963585	VLOWPSQFOCRXFA-UHFFFAOYSA-N	277.780	4.235	0	40	CIAB	
CCOc1ccc(NC(=O)c2cc3cccc(C)c3o2)cc1	41306641	OCTASNRNYNJSQO-UHFFFAOYSA-N	295.338	4.392	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1ccc(C2OCCO2)s1	43210384	VZKMBEKAWZLJQL-LLVKDONJSA-N	282.405	4.193	0	40	CIAB	
O=C(Nc1cccnc1)N[C@@H](c1ccccc1)C1CCCC1	48273560	AXWQLPSUJUDAQF-KRWDZBQOSA-N	295.386	4.135	0	40	CIAB	
Cc1ccc(C)c(NC(=S)Nc2cc(F)cc(F)c2)c1	53584281	BWZWKRWVCSVTEM-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12	59218000	MLKSFYIQZRFIIO-UHFFFAOYSA-N	291.350	4.387	0	40	CIAB	
CCCN1CCC[C@@H]1c1ccc(N2CCCCCC2)nc1	72216643	SLKBUCTXOSYSDX-QGZVFWFLSA-N	287.451	4.009	0	40	CIAB	
Cc1ccccc1C[S@@](=O)[C@H](C)c1ccccc1F	78555972	CRNPUHRMEPBXCY-YJYMSZOUSA-N	276.376	4.144	0	40	CIAB	
Cc1ccnc(NCc2ccc(Cl)cc2Cl)c1	83493964	KSUPVTWSCTZDQU-UHFFFAOYSA-N	267.159	4.309	0	40	CIAB	
COc1ccc2nc(Nc3cccc(C)c3)sc2c1	89065137	CXVAIMJDEADXBX-UHFFFAOYSA-N	270.357	4.357	0	40	CIAB	
CC(C)[C@H]1CCCCN1C(=O)Nc1cc(F)cc(F)c1	95967418	VVHIAZWCIGPLJL-CQSZACIVSA-N	282.334	4.007	0	40	CIAB	
c1ccc(-c2cn3c(n2)CCc2ccc4cccnc4c2-3)cc1	100567302	SFJVHFHVUUCIRS-UHFFFAOYSA-N	297.361	4.186	0	40	CIAB	
CC(C)CC(=O)c1cccc(OCc2ccccc2)c1	135082052	JHINJYMMUSNTHW-UHFFFAOYSA-N	268.356	4.494	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)Nc1ccccc1)C2	221960118	QTKGGAPMBBAZOD-JDFRZJQESA-N	273.376	4.450	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)CCc2ccccc2F)c(C)c1	223103581	SNFSVZWQAUVSFO-OAHLLOKOSA-N	299.389	4.253	0	40	CIAB	
CC1(C)CN(C(=O)[C@H]2CC[C@H]3C[C@H]3CC2)c2ccccc2O1	1525886259	UVZRSTBUYSSBML-QKDCVEJESA-N	299.414	4.017	0	40	CIAB	
Cc1ccc(NC(=O)CCCc2ccccc2)c(C)c1	353824	DDNTUAYUSPBWQO-UHFFFAOYSA-N	267.372	4.265	0	40	CIAB	
O=C(O)c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12	509826	CQNYRPSEJIZKNJ-UHFFFAOYSA-N	298.301	4.129	0	40	CIAB	
COc1ccc(OC)c2nc(-c3ccc(C)cc3)ccc12	1395347	YWZSPMKLXGASTL-UHFFFAOYSA-N	279.339	4.227	0	40	CIAB	
Cc1cc2ccccc2[n+](C)c1-c1ccccc1Cl	1724667	MBWGBQVKIQTZPA-UHFFFAOYSA-N	268.767	4.293	0	40	CIAB	
Cc1ccc(COC(=O)c2cccc(Cl)c2)cc1	1972391	ZBWROSHBMMTURM-UHFFFAOYSA-N	260.720	4.005	0	40	CIAB	
O=C(c1ccc(CN2CCCCC2)cc1)C1CCCC1	2514539	IUHXZTQCGQRVJK-UHFFFAOYSA-N	271.404	4.045	0	40	CIAB	
CCCCc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1	3399155	AIFFAHUZAKKYNO-UHFFFAOYSA-N	291.398	4.464	0	40	CIAB	
C[C@@]12CCC[C@@]1(O)[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@@H]1CC2	4264831	ZWQVJUXPAQQVEQ-ZSXDVEMLSA-N	288.431	4.023	0	40	CIAB	
Cc1ccc(NC(=O)c2cc3cc(C)ccc3[nH]2)cc1	4696071	LUUJDFNMPOPDIY-UHFFFAOYSA-N	264.328	4.037	0	40	CIAB	
CCCc1cc(C(=O)Nc2ccc(F)cc2)sc1C	6340568	WCIFOBGXEHEVHJ-UHFFFAOYSA-N	277.364	4.400	0	40	CIAB	
CCCNCc1cccc(OCc2ccccc2Cl)c1	6430969	TWFWJVHRVUGIGP-UHFFFAOYSA-N	289.806	4.419	0	40	CIAB	
CCCCCNC(=O)/C(=C/c1ccco1)c1ccccc1	6596706	WYISWVQXUSBCKC-SAPNQHFASA-N	283.371	4.127	0	40	CIAB	
CCc1ccc2occ(CC(=O)Nc3ccc(F)cc3)c2c1	6809761	SYKCEKGUNMYABE-UHFFFAOYSA-N	297.329	4.316	0	40	CIAB	
Cc1ccc2c(CC(=O)Nc3ccc(F)cc3C)coc2c1	6849556	LQUSXIKQCMPXJJ-UHFFFAOYSA-N	297.329	4.370	0	40	CIAB	
CCCCNCc1ccc(-c2cccc(Cl)c2)o1	7261717	NNEQHTOBNRAZLY-UHFFFAOYSA-N	263.768	4.490	0	40	CIAB	
CC1=Nc2ccccc2NC(N)=C1c1ccc(Cl)cc1	8733475	KLHFFJXELWDCRP-UHFFFAOYSA-N	283.762	4.185	0	40	CIAB	
O[C@@]12OC3=C(CCCC3)C[C@@H]1CCCCN2c1ccccc1	12653814	JPFRCXJLWIEGIT-QFBILLFUSA-N	299.414	4.188	0	40	CIAB	biogenic
CCOC(=O)/C=C(C)/C=C\[C@@H]1C(C)=CCCC1(C)C	17023627	BQPUJVCOJQFLBQ-KEUGFJARSA-N	262.393	4.435	0	40	CIAB	
COc1ccccc1CNc1ccc(OCC(C)C)cc1	19738158	BKVZIHCZGQCULT-UHFFFAOYSA-N	285.387	4.342	0	40	CIAB	
O=C(Nc1cccnc1Cl)c1ccc2ccccc2c1	19989890	CBRFKNPPDVULBE-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
Cc1noc(NC(=O)Nc2ccccc2)c1-c1ccccc1	20636205	YGUYEDLBYGVZAK-UHFFFAOYSA-N	293.326	4.294	0	40	CIAB	
CN(Cc1ccccc1F)C(=O)Nc1cccc(Cl)c1	24535466	RFSFIUJIUHWXDF-UHFFFAOYSA-N	292.741	4.143	0	40	CIAB	
O=C(c1ccc2c(c1)CCC2)c1cc2ccccc2o1	32869574	WNSQLXGWPYYDLK-UHFFFAOYSA-N	262.308	4.153	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1Cl)c1ccccc1	37531962	YPCQAUZVBPKUDF-UHFFFAOYSA-N	265.139	4.419	0	40	CIAB	
Cc1ccccc1Nc1ncc(Br)cc1C	42784018	UILNQUQBCUPZKO-UHFFFAOYSA-N	277.165	4.205	0	40	CIAB	
CC(C)CN1CCC[C@H]1c1cccnc1SC(C)C	72217545	FWNRCZVRIMEGJX-HNNXBMFYSA-N	278.465	4.375	0	40	CIAB	
Cc1cc(Nc2ccccc2)ncc1[C@@H](N)c1ccccc1	72223325	ADWPTKFGVUYJDY-IBGZPJMESA-N	289.382	4.182	0	40	CIAB	
Cc1cc(C)c2nccc(Nc3cccc(C(=O)O)c3)c2c1	78401423	BCZRNAHHXBDNAY-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
Cl/C(=C/c1cccnc1)c1nc2ccccc2s1	96891370	AZQZFIVEHOYMKQ-DHZHZOJOSA-N	272.760	4.428	0	40	CIAB	
Cc1ccccc1CS[C@@H](C)C(=O)N(C(C)C)C(C)C	96965105	QREXNJVXCKACQR-HNNXBMFYSA-N	293.476	4.262	0	40	CIAB	
CCCN1c2cc(Cl)c(C(=O)O)cc2C(C)=CC1(C)C	223794100	QDIHILLYACLJGL-UHFFFAOYSA-N	293.794	4.450	0	40	CIAB	
CC[C@@H](C)N[C@@H](C)c1ccccc1OC1CCCC1	225159994	PGIZRHHLWFSQAS-KGLIPLIRSA-N	261.409	4.457	0	40	CIAB	
CCc1ccc(Nc2ccc(N)cc2C(=O)OC(C)C)cc1	225466683	MYTXHNJXXBGZPI-UHFFFAOYSA-N	298.386	4.140	0	40	CIAB	
CCC[n+]1cccc(-c2nc3cc(C(C)C)ccc3o2)c1	226774589	ORDNSYHNLKMYQX-UHFFFAOYSA-N	281.379	4.316	0	40	CIAB	
C[C@@H]1C[C@@H](c2ccccc2)CN1c1ncnc2ccsc12	522405924	MHADNNGKSBFBQU-TZMCWYRMSA-N	295.411	4.074	0	40	CIAB	
OCc1cc(-c2cccs2)nc2cccc(Cl)c12	685937047	JBNPMAGRFJWIAJ-UHFFFAOYSA-N	275.760	4.109	0	40	CIAB	
CCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C	412	UXAWFWFJXIANHZ-UHFFFAOYSA-N	291.435	4.167	0	40	CIAB	in-man
O=C(Oc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1	149134	CAIXCSHCSRSOOP-UHFFFAOYSA-N	285.101	4.352	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)c1ccc2ccccc2n1	3435779	DTOVUBGZDPZARZ-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
CC[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1	4150415	CNTAGFXBJJAULV-MRXNPFEDSA-N	287.790	4.150	0	40	CIAB	
Cc1ccc(-c2csc3ncnc(Cl)c23)s1	4206343	ITIUIBIWJBIINO-UHFFFAOYSA-N	266.778	4.382	0	40	CIAB	
CCCCCCNC(=O)NCC12CC3CC(CC(C3)C1)C2	4264121	ULVZLCGZSDNSOX-UHFFFAOYSA-N	292.467	4.082	0	40	CIAB	
CCCC[C@@H]1C[C@@]1(Br)[C@@H](O)c1ccccc1	4280670	HHUABOVBWUINQY-RDBSUJKOSA-N	283.209	4.064	0	40	CIAB	
CCCCN(C)Cc1ccc(OCc2ccccc2)cc1	4680465	ATUQQNJPYKHCNN-UHFFFAOYSA-N	283.415	4.498	0	40	CIAB	
COc1ccn(-c2cccc(C(F)(F)F)c2)c1SC	5393983	AYLUMVRUNFGGMK-UHFFFAOYSA-N	287.306	4.227	0	40	CIAB	
CCOc1cccc(CNc2ccc(Cl)cc2)c1	6933658	CARIYZSXCOYFHU-UHFFFAOYSA-N	261.752	4.351	0	40	CIAB	
CCCCNCc1ccc(-c2ccc(Cl)cc2)o1	7261712	BHBRIRVNEOMXJL-UHFFFAOYSA-N	263.768	4.490	0	40	CIAB	
CSc1ccc(CNCc2ccccc2Cl)cc1	8496873	CMQZFZPGTCMRLT-UHFFFAOYSA-N	277.820	4.352	0	40	CIAB	
c1ccc([C@H](Nc2ncnc3ccsc23)C2CC2)cc1	12789064	XAIUYMJUTYMAHI-AWEZNQCLSA-N	281.384	4.255	0	40	CIAB	
FC(F)(F)CSc1cccc(Br)c1	15042257	DUCFMYIAZKESQU-UHFFFAOYSA-N	271.101	4.104	0	40	CIAB	
Cc1cc(C)c(C2=NO[C@@H]3c4ccccc4OC[C@@H]23)c(C)c1	17140032	AEKXZRXBBUMSAU-HNAYVOBHSA-N	293.366	4.096	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)C2CCCCC2)c(C)c1	20035004	YJMARUHLDDHOPQ-AWEZNQCLSA-N	259.393	4.061	0	40	CIAB	
Cc1cc(OCC[C@H]2CCCCN2)ccc1C(C)C	20221532	ITWYCQSZIXXIFF-OAHLLOKOSA-N	261.409	4.029	0	40	CIAB	
Cc1ccc2nc3c(c(C(=O)O)c2c1)C[C@H](C(C)(C)C)CC3	20407605	NKALQSORNQUBLF-GFCCVEGCSA-N	297.398	4.392	0	40	CIAB	
CC[C@H](NC(=O)[C@H](C)Sc1ccccc1)c1ccccc1	20493558	LQNMUHICDNQHQK-YOEHRIQHSA-N	299.439	4.435	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2C)cc1	30756844	GVKGHQVXFDSPQM-HNNXBMFYSA-N	267.372	4.103	0	40	CIAB	
Cc1cccc(C)c1NC(=O)N1CC[C@H]2CCCC[C@H]2C1	40099264	WRMPSAWBVONDFV-CVEARBPZSA-N	286.419	4.347	0	40	CIAB	
Cc1cc(NC(=S)Nc2ccc(F)c(F)c2)ccc1F	71326137	FYZBFKVWINJSPS-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
CSc1ccc(NC(=O)N2C[C@H](C)CC[C@@H]2C)cc1	89922702	FNKMWBUVQBXGSS-NEPJUHHUSA-N	278.421	4.061	0	40	CIAB	
CC[C@@H](C)Oc1c(C)cc(Br)cc1C	95095300	OFSSMVIPJDJQFF-SNVBAGLBSA-N	257.171	4.243	0	40	CIAB	
CCCCCOc1ccccc1C(=O)C(F)(F)F	95730652	RNYRGTBCZDPPNO-UHFFFAOYSA-N	260.255	4.001	0	40	CIAB	
c1ccc(CNc2nc(-c3ccoc3)cs2)cc1	96124512	YRUIIXKPULJBRM-UHFFFAOYSA-N	256.330	4.015	0	40	CIAB	
ClC1(Cl)[C@H]2[C@H]1[C@H]1[C@@H]([C@H]3[C@H]4C[C@@H]4[C@@H]1C31CC1)C21CC1	100245000	URSGRYIEODZBQM-LPXJNIKXSA-N	281.226	4.108	0	40	CIAB	biogenic,in-vitro
CCCCCC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C	104378149	FVTTUTDGUCSLMA-ZENOOKHLSA-N	252.398	4.325	0	40	CIAB	
CCOc1ccccc1NC(=S)NC1(C)CCCCC1	225848177	ZZDMYZMYABYQBH-UHFFFAOYSA-N	292.448	4.095	0	40	CIAB	
COc1cccc2c(Nc3cccc(O)c3)cc(C)nc12	107247	YSKTYSZPYZAGAS-UHFFFAOYSA-N	280.327	4.001	0	40	CIAB	
Cc1cccc2c(C(F)(F)F)cc(N3CCCC3)nc12	1389673	QTPKZUIQAAJPSO-UHFFFAOYSA-N	280.293	4.162	0	40	CIAB	
CCOc1ccc(Nc2ccc(OCC)cc2)cc1	1669791	DIIPPPQHZIQJOP-UHFFFAOYSA-N	257.333	4.228	0	40	CIAB	
CSc1ccc(CCC(=O)c2ccc(F)cc2)cc1	2516661	LMHXYQLFYCOXNR-UHFFFAOYSA-N	274.360	4.363	0	40	CIAB	
Cc1cccc2nc(-c3ccccc3F)nc(Cl)c12	2527429	HAMWLHRHIJQXCU-UHFFFAOYSA-N	272.710	4.398	0	40	CIAB	
CC(=O)Nc1ccc(Sc2ccccc2Cl)cc1	3116766	JYDJNMNRDDONFS-UHFFFAOYSA-N	277.776	4.450	0	40	CIAB	
CC(C)=CCC[C@H](C)CCOC(=O)c1ccccc1N	5141501	LSJVFMHIFWWGDY-AWEZNQCLSA-N	275.392	4.198	0	40	CIAB	endogenous,in-man
CC(C)(C)c1cccc(Oc2ccc(N)cc2F)c1	14630685	JRSFPHFWKHCVMK-UHFFFAOYSA-N	259.324	4.498	0	40	CIAB	
C[C@@H](NC(=O)c1cc(F)ccc1F)c1ccc(Cl)cc1	20029736	SAMHBPMSYWYVKI-SECBINFHSA-N	295.716	4.109	0	40	CIAB	
Cc1nnc(CSCc2ccc(Cl)s2)n1C1CC1	95459950	CVKUQSFKZSGKEB-UHFFFAOYSA-N	299.852	4.070	0	40	CIAB	
Clc1cc(-c2ccco2)nc(-c2ccccc2)n1	96524140	AVOARLIUBWSMBW-UHFFFAOYSA-N	256.692	4.057	0	40	CIAB	
CC(C)=C[C@@H]1Oc2ccccc2[C@H]2O[C@@H](C)[C@H](C)[C@H]12	102805738	AMUXLNCGHIVWHK-PASATYPHSA-N	258.361	4.126	0	40	CIAB	
CC[C@@H](C(=O)c1ccc(OC)cc1C)c1ccccc1	164532355	QMUNUAUWNOJVCO-MRXNPFEDSA-N	268.356	4.380	0	40	CIAB	
CCC[Sn](Cl)(CCC)CCC	195751604	FVFLIQMADUVDSP-UHFFFAOYSA-M	283.431	4.401	0	40	CIAB	
Cc1cccc(O[C@H](C)C(=O)NC(C)(C)CC(C)(C)C)c1	224133154	NWVQUYMISJHUGQ-CQSZACIVSA-N	291.435	4.093	0	40	CIAB	
CCOc1ccc(C(=O)NC2CCCCCC2)cc1Cl	225301447	MOLGBZQQJUDASI-UHFFFAOYSA-N	295.810	4.191	0	40	CIAB	
CCOc1ccc(C(=O)N(C)c2ccccc2)cc1Cl	225497465	OILRSMSSFCAMTB-UHFFFAOYSA-N	289.762	4.015	0	40	CIAB	
CCOC(=O)c1ccc(C(=O)[C@H](CC)c2ccccc2)cc1	575361653	CDIZRJZBVKOKPY-QGZVFWFLSA-N	296.366	4.240	0	40	CIAB	
COc1cccc(CCC(=O)c2ccc(Cl)c(F)c2)c1	2516518	XRGRGWRYLNEPLB-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
Cc1ccc2scc(N(C)Cc3ccccc3)c(=O)c2c1	5202450	SYDRMCTUYHVMOW-UHFFFAOYSA-N	295.407	4.206	0	40	CIAB	
CC[C@H](C)N(C(=O)c1ccccc1Cl)[C@@H](C)CC	5468498	SFUGRWOTXNRGFC-RYUDHWBXSA-N	267.800	4.379	0	40	CIAB	biogenic
CCc1ccc(-c2csc(NC(=O)CC(C)C)n2)cc1	6124568	XZDGAZWLGCGBEO-UHFFFAOYSA-N	288.416	4.357	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc(N3CCCC3)cc2)c1C	7383174	YYABSGWSYWGUTQ-UHFFFAOYSA-N	294.398	4.156	0	40	CIAB	
Cc1ccc(C(=O)Nc2nc(-c3ccc(C)o3)cs2)cc1	7967697	URXQPJZFQFAKFP-UHFFFAOYSA-N	298.367	4.272	0	40	CIAB	
CCN1C(=O)[C@@H](Cc2ccccc2Cl)c2ccccc21	15018216	DAQNATDWGAJLED-AWEZNQCLSA-N	285.774	4.033	0	40	CIAB	
CCCCNC(=S)Nc1ccc2c(c1)Cc1ccccc1-2	16306982	LHCKHSPXEUONRR-UHFFFAOYSA-N	296.439	4.344	0	40	CIAB	
CCCCOc1cccc(C(=O)Nc2cccc(N)c2C)c1	19736331	LTIUIPKYSSROKU-UHFFFAOYSA-N	298.386	4.008	0	40	CIAB	
Cc1ccc(NCc2c(C)[nH]c3ccccc3c2=O)cc1C	20070117	YOPQWOYSDIBAQS-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
CC[C@@]1(C)Nc2ccccc2C(=O)N1c1ccc(C)cc1	20636620	KXXKGCMLFPFBGA-SFHVURJKSA-N	280.371	4.194	0	40	CIAB	
C[C@H]1CCCC[C@@H]1Nc1cccc(N2CCCC2)c1	37775070	GIJMPJBWEKWGAX-YOEHRIQHSA-N	258.409	4.277	0	40	CIAB	in-vitro
C[C@@H](NC(=O)NC1CCCCCCC1)c1ccccc1	40024142	WZPYLZUWAQOQDF-CQSZACIVSA-N	274.408	4.160	0	40	CIAB	
CC1=Nc2c(c(O)nn2C(C)C)[C@@H](c2cccs2)S1	71285316	MHTLCOUWMUNSEK-LLVKDONJSA-N	293.417	4.117	0	40	CIAB	
CCc1cc(C)n(Cc2cccc3ccccc23)c1C(=O)O	78405471	WYWURZNTEPWUDH-UHFFFAOYSA-N	293.366	4.259	0	40	CIAB	
CC(C)COc1ccc2nc(Br)sc2c1	85389839	QVJYPGWTWOOURH-UHFFFAOYSA-N	286.194	4.094	0	40	CIAB	
CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(=O)c(F)cc2c1	96171841	YDDPLHKNEWHHNN-UHFFFAOYSA-N	275.367	4.262	0	40	CIAB	
O=C1Nc2ccccc2[C@H]1Cc1ccc(Cl)cc1Cl	101665632	MPRIVODBWTXNLL-GFCCVEGCSA-N	292.165	4.272	0	40	CIAB	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)OCCC[C@H]12	104366899	VNPJDUYJTSUJJA-UTNGTADYSA-N	292.463	4.159	0	40	CIAB	
Fc1cc(-c2ccccc2)c(F)cc1Br	137337941	HGNFGQUXRKLBSQ-UHFFFAOYSA-N	269.088	4.394	0	40	CIAB	
COc1cccc(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)c1	223395884	VVEUWHSSEXTJAM-OAHLLOKOSA-N	297.398	4.111	0	40	CIAB	
CCCCN[C@@H](C)c1ccccc1OC1CCCC1	225159006	JQEURZXLCWLJNT-AWEZNQCLSA-N	261.409	4.459	0	40	CIAB	
CCc1c(-c2ccc(OC)cc2)cn2c1-c1cccn1CC2	506612	WJHZDEOMCVOLQV-UHFFFAOYSA-N	292.382	4.208	0	40	CIAB	
O=C(CCc1ccccc1)c1ccc(F)c(Cl)c1	2516336	IPVVFQAIIBTLSY-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
C(=C/c1ccccc1)\CSc1nnc(-c2ccco2)o1	4014139	AOLVJSBMVZWXJD-VMPITWQZSA-N	284.340	4.135	0	40	CIAB	
Cc1ccc(C(=O)c2cccc(NC(=O)C(C)C)c2)cc1C	4824358	SYKAAAQCWDNMES-UHFFFAOYSA-N	295.382	4.129	0	40	CIAB	
Cc1cccc(NC(=S)Nc2ccccc2)c1C	5579607	TURUCVMFYHFSKI-UHFFFAOYSA-N	256.374	4.112	0	40	CIAB	
CCOc1ccc(Cc2nc3cc(Cl)ccc3[nH]2)cc1	6566842	RLIPWEMGMOKULJ-UHFFFAOYSA-N	286.762	4.206	0	40	CIAB	
CCOc1ccc(CNCc2ccc(C)cc2)cc1OCC	7538060	JIRRALQWRNIZMT-UHFFFAOYSA-N	299.414	4.082	0	40	CIAB	
C[C@@H]1CCc2sc(C(=O)Nc3ccc(F)cc3)cc2C1	7638726	UJICNKFZYLOWKO-SNVBAGLBSA-N	289.375	4.264	0	40	CIAB	
CCc1ccc(NC(=O)Cc2ccc(C)c(C)c2)cc1	7971138	PQZMQMWMIKDKAK-UHFFFAOYSA-N	267.372	4.047	0	40	CIAB	
Cc1cc(C)cc(Nc2ncnc3ccsc23)c1	8704795	YEOWOJZYODGIOY-UHFFFAOYSA-N	255.346	4.052	0	40	CIAB	
CCc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)o1	11689817	DCZNLSFKNXSOJJ-CMDGGOBGSA-N	275.735	4.147	0	40	CIAB	
CCC(=O)Nc1cccc(NCc2cccc(F)c2)c1C	12539773	IGQRBNVCOVZPAQ-UHFFFAOYSA-N	286.350	4.095	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1F)c1ccc2c(c1)CCC2	12859649	DMEKMPIKDBLGDE-UHFFFAOYSA-N	289.737	4.220	0	40	CIAB	
O=C(Nc1ccccc1)O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21	13152875	BSSGYMIQTPTXKN-DPZJBDQQSA-N	271.360	4.060	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1Cl	22189940	PEXRCGPUNJTRCT-XJKSGUPXSA-N	293.838	4.276	0	40	CIAB	
Cc1ccc([C@H]2CCCN2C(=O)c2cccc(C)c2)cc1	32754099	VMVFCZQSSPNHNK-GOSISDBHSA-N	279.383	4.281	0	40	CIAB	
Cc1ccc(C(=O)c2cccc(Oc3ccccc3)c2)nc1	45028547	YMYNGSMJHPIGFU-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
Clc1ccc([C@@H]2CCCN2Cc2ccccc2)cn1	72211441	LDRNRTMAYVABSO-HNNXBMFYSA-N	272.779	4.072	0	40	CIAB	
COc1ncc([C@H]2CCCCN2Cc2ccccc2)cc1C	72217748	SSTLERMLLGQQQM-GOSISDBHSA-N	296.414	4.126	0	40	CIAB	
CCc1ccc(NC(=S)N(C)c2cccc(C)c2)cc1	72332215	VWPHTYQQVKMPQN-UHFFFAOYSA-N	284.428	4.391	0	40	CIAB	
COc1ccc(C2=CSc3ccccc3N2)cc1	100406971	DILPTMYWAKHJRH-UHFFFAOYSA-N	255.342	4.211	0	40	CIAB	
Cc1cc(-c2nc3ccccc3[nH]2)ccc1Br	137657561	TWKBJNJFKHRYIO-UHFFFAOYSA-N	287.160	4.301	0	40	CIAB	
CC[C@@H]1OC(c2cccc(OC)c2)=Nc2ccccc21	32644	GFGKHSBUJMMODB-INIZCTEOSA-N	267.328	4.255	0	40	CIAB	
COC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12	355131	HLTJSHISXOJHJQ-UHFFFAOYSA-N	291.350	4.305	0	40	CIAB	
Cc1ccccc1O[C@@H](C)C(=O)Nc1c(C)cccc1C	364946	HWXFBSWFRITMPS-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
Cc1ccc(NC(=O)Cc2nc3ccccc3s2)c(C)c1	1614024	MCVWXEAHNTYGTK-UHFFFAOYSA-N	296.395	4.094	0	40	CIAB	
CCCC(=O)Oc1ccc(C(C)(C)C)cc1Br	1867089	QULIXTVATWOQIX-UHFFFAOYSA-N	299.208	4.452	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1cc(C)ccc1OC	2086323	PCRJBWOFJDEKFK-ZDUSSCGKSA-N	263.381	4.159	0	40	CIAB	
C[C@@H](CC(=O)NCc1ccccc1Cl)c1ccccc1	2636274	NXDQCHHDTDQHJM-ZDUSSCGKSA-N	287.790	4.150	0	40	CIAB	
CC[C@H](C(=O)N(CC)c1ccccc1)c1ccccc1	2795065	SGWNKAMYBLCHTC-KRWDZBQOSA-N	267.372	4.233	0	40	CIAB	
COc1ccsc1N(C)c1ccccc1Cl	6027116	MSBYLEPQSBQYQB-UHFFFAOYSA-N	253.754	4.178	0	40	CIAB	
C[C@H](NC(=O)Nc1ccccc1)C12CC3CC(CC(C3)C1)C2	6249658	XBJXSEHNUTXSEI-IWUURBKTSA-N	298.430	4.413	0	40	CIAB	
O=C1c2ccccc2N[C@@H](c2cccc(Cl)c2)N1C1CC1	7886044	LWMCUCZJRZKAJB-MRXNPFEDSA-N	298.773	4.069	0	40	CIAB	
COc1ccccc1NC(=O)N[C@H](C)c1ccc(C)cc1C	8369780	DOWGBANSCHVYHN-CQSZACIVSA-N	298.386	4.195	0	40	CIAB	
COc1ccc(NCc2ccc3c(c2)CC(C)(C)O3)cc1	10299454	OYLCIYNDEGQXCC-UHFFFAOYSA-N	283.371	4.021	0	40	CIAB	
CCc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1	17021967	OVXHRJSYIDESHB-UHFFFAOYSA-N	287.363	4.179	0	40	CIAB	
Cc1ccc(COc2ccccc2Br)cc1	19993519	UPQCJXWNWBHQPR-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	
O=C(Nc1ccc(SCc2cccnc2)cc1)C1CCC1	22067722	XXNNHWQIBOGOMP-UHFFFAOYSA-N	298.411	4.113	0	40	CIAB	
CCOc1cccc(CNc2ccccc2Cl)c1OC	37210764	RWMMNQRZTZWERG-UHFFFAOYSA-N	291.778	4.359	0	40	CIAB	
Cc1ccc(NC(=O)N2CC[C@H]3CCCC[C@@H]3C2)c(C)c1	40095422	QGGMDVOMNXXOFX-HZPDHXFCSA-N	286.419	4.347	0	40	CIAB	
CC(C)(C)c1ccc(COCC[C@H]2CCCCN2)cc1	42772026	JGIVDEKJOKVHKK-QGZVFWFLSA-N	275.436	4.033	0	40	CIAB	
CC(C)CC(=O)c1cc(Cl)cc(Br)c1O	52068568	YSFZRTCBPZYALA-UHFFFAOYSA-N	291.572	4.037	0	40	CIAB	
O[C@H](c1ccccc1F)c1cccc2ccccc12	54438669	DGJQGGYYZSUBHY-KRWDZBQOSA-N	252.288	4.061	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(F)cc2F)cc1Cl	63021119	MCCOIRJQPWACMG-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CCCN1CCCC[C@@H]1c1ccc2ncccc2c1	72221805	OOBQMDBCXXCHQD-QGZVFWFLSA-N	254.377	4.172	0	40	CIAB	
CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)C1CCCC1	72277195	GZDWJZOCIMEHGO-ZWKOTPCHSA-N	285.431	4.361	0	40	CIAB	
NCC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1	75933944	JZVLLEQNTQUQAO-UHFFFAOYSA-N	297.242	4.105	0	40	CIAB	
CCOc1ccc(OCc2nc3c(C)cc(C)cc3[nH]2)cc1	82087031	VKEHXUYDGDSXFY-UHFFFAOYSA-N	296.370	4.157	0	40	CIAB	
CC(C)OC(=O)c1ccc(N[C@@H](C)c2ccccc2)c(N)c1	225412760	OOCNQFSPHLIJRM-ZDUSSCGKSA-N	298.386	4.007	0	40	CIAB	
CC(C)N(C(=O)c1ccsc1)c1cnc2ccccc2c1	390835541	QCSYMRIPTZRLIV-UHFFFAOYSA-N	296.395	4.352	0	40	CIAB	
Cc1ccc(CCN[C@H](C)CCc2c(F)cccc2F)o1	549040596	HQCISGFXPCLFID-GFCCVEGCSA-N	293.357	4.020	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)N1N=CC[C@H]1c1ccccc1	544632	OPYCQEAYDIBYAD-HNNXBMFYSA-N	299.761	4.305	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc(Cl)c2)c(C)c1	557937	XQSNTVXTMPSELF-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
COc1ccc(Nc2cc(C)c3ccccc3n2)c(OC)c1	1001038	QUHNSWXAIYQTMT-UHFFFAOYSA-N	294.354	4.304	0	40	CIAB	
Cc1[nH]c2ccccc2c1[C@@H](OC(C)C)c1ccccn1	1462987	VXTLONILUVMPGW-SFHVURJKSA-N	280.371	4.386	0	40	CIAB	
Cc1cc(C)cc(NC(=O)CCc2c[nH]c3ccccc23)c1	3608496	HHXSFIQROJUSPR-UHFFFAOYSA-N	292.382	4.356	0	40	CIAB	
Cc1cccc(NC(=O)C[C@H](C)c2ccccc2)c1	8132373	PUJVNUBXXHVMKT-AWEZNQCLSA-N	253.345	4.127	0	40	CIAB	
CCOc1ccc(Cl)cc1CNC1CCCCC1	8324498	YJQDUUIMQBTOJJ-UHFFFAOYSA-N	267.800	4.161	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1c[nH]c2ccccc12	9303738	CKWKRGFFGOLULS-CYBMUJFWSA-N	272.392	4.114	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc(F)c2)cc1-n1cccc1	12620016	LJWXEDJGHVENNU-UHFFFAOYSA-N	294.329	4.177	0	40	CIAB	
Cc1cccc(NC(=O)N2CCc3sccc3[C@H]2C)c1	14136467	MAWQNSIVFUGTSH-GFCCVEGCSA-N	286.400	4.208	0	40	CIAB	
CCCOc1ccc(-c2cn3cc(Cl)ccc3n2)cc1	16751961	BPIAEDNZOVPHPS-UHFFFAOYSA-N	286.762	4.444	0	40	CIAB	
C[C@@H](NCc1ccc2ccccc2c1)c1ccncc1	20120938	YRRCEJWXZXIFMF-CQSZACIVSA-N	262.356	4.086	0	40	CIAB	
O=C(NCCC1=CCCCC1)Nc1ccc(Cl)cc1F	20435911	PZOWWLWBXXJYSB-UHFFFAOYSA-N	296.773	4.491	0	40	CIAB	
FC(F)(F)c1cnc(NC2CCCC2)c(Cl)c1	21030914	GVNZSALRWABTGX-UHFFFAOYSA-N	264.678	4.108	0	40	CIAB	
CC[C@@H](C)c1nc(Cl)nn1-c1ccc(Cl)cc1	22125703	YNPQISATXDBQIE-MRVPVSSYSA-N	270.163	4.088	0	40	CIAB	
CC[C@H](Oc1cccc(Br)n1)c1ccccc1	43220450	ZTQBEAQYPXOBOB-LBPRGKRZSA-N	292.176	4.374	0	40	CIAB	
Cc1cccc(C(=O)c2ccc(F)cc2Cl)c1C	61845481	LCBJVKCKGQNDBR-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
Cc1cc(NC(=S)Nc2cc(F)cc(F)c2)ccc1F	71760604	HMSLRHLENLBYKD-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
CC(C)CO[C@H](C)c1ccc(Br)cc1	72209994	YAKSDQQIOFUSSZ-SNVBAGLBSA-N	257.171	4.183	0	40	CIAB	
C[C@@H](NC(=O)CCC1CCCCC1)[C@@H]1C[C@@H]2CC[C@@H]1C2	102236400	DRLPHXDOFBMGMZ-DZUCGIPZSA-N	277.452	4.288	0	40	CIAB	
FC(F)(F)c1ccc(N2CCCCC2)c(-n2cccc2)c1	226245312	OEFAHVKXTSKJSC-UHFFFAOYSA-N	294.320	4.486	0	40	CIAB	
COc1ccc(NCc2cc(Cl)c(O)c(Cl)c2)cc1	409112951	CXNSIHANOGEZSY-UHFFFAOYSA-N	298.169	4.320	0	40	CIAB	
Cc1cc(-c2ccc(Cl)cc2)ncc1Br	536954553	QQNFZJOHMHNSLA-UHFFFAOYSA-N	282.568	4.473	0	40	CIAB	
Cn1nc(-c2ccc(Br)cc2)c2ccccc21	35305	MRWDKCMJYALDGN-UHFFFAOYSA-N	287.160	4.003	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(F)cc2F)cc1Cl	580930	FQKYTXWLBLBYMS-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
CC1(c2ccccc2NC(=O)c2cccs2)CC1	781962	YCCJEXCYKWQQTJ-UHFFFAOYSA-N	257.358	4.052	0	40	CIAB	
CC[C@@H](Oc1ccccc1)c1nc(-c2ccccc2)no1	2472572	YGEYVMNKMLPZKG-OAHLLOKOSA-N	280.327	4.267	0	40	CIAB	
O=C(CCc1cc(F)cc(Cl)c1)c1cccc(F)c1	2517750	ULUVUOBXPOBBEK-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
COc1ccc(C)cc1NC(=O)CCC1CCCCC1	2726441	WDKVSWCSMPGVDC-UHFFFAOYSA-N	275.392	4.303	0	40	CIAB	
CCCCNCc1cccc(OCc2ccccc2)c1	7261726	BKICQTVVJUAKAY-UHFFFAOYSA-N	269.388	4.155	0	40	CIAB	
Cc1ccc([C@@H](NC(=O)c2ccco2)c2ccccc2)cc1	8230606	NMIDQTCUOYHEND-SFHVURJKSA-N	291.350	4.107	0	40	CIAB	
COc1cccc(NC(=O)N[C@H](C)c2ccc(C)cc2C)c1	8369779	JNJKZCKNMWYNJA-CQSZACIVSA-N	298.386	4.195	0	40	CIAB	
O=C(Cc1ccccc1)Nc1ccc2c(c1)-c1ccccc1C2	10220021	VJHDUJCKEAALBN-UHFFFAOYSA-N	299.373	4.439	0	40	CIAB	
Cc1cccc(NC(=O)CCc2cccc(F)c2)c1C	12621543	NIPGCLCRMPPQPI-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=O)c2sccc2C)c1	14573613	XBYCDIXDLSIHHS-CYBMUJFWSA-N	273.401	4.164	0	40	CIAB	
COc1cc(C)ccc1Oc1ccc(N)c(C(F)(F)F)c1	14630417	HMPAOEXDJQYGMK-UHFFFAOYSA-N	297.276	4.397	0	40	CIAB	
CCNC(=O)OC1CCCCCCCCCCC1	16681722	BSKAHJQGLIGNBD-UHFFFAOYSA-N	255.402	4.406	0	40	CIAB	
N[C@H](c1cccc(Cl)c1)c1cccc(C(F)(F)F)c1	19968791	HHBIMNOGAACJTD-ZDUSSCGKSA-N	285.696	4.407	0	40	CIAB	
CCSc1ccccc1NC(=O)c1ccc(C)cc1	20110833	GPQOBXAFFOLBIN-UHFFFAOYSA-N	271.385	4.359	0	40	CIAB	
Cc1cc(C(=O)CSc2ccc(F)c(Cl)c2)c(C)[nH]1	23460691	PHJSCJZAEBVVJT-UHFFFAOYSA-N	297.782	4.399	0	40	CIAB	
COc1ccc(-c2cc(SC)n(-c3ccccc3)n2)cc1	26897229	AECUHZRLPRQRMG-UHFFFAOYSA-N	296.395	4.270	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccc(C)c3ncccc23)c1	31092343	SBJFXUKGXXWYOY-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(-c3ccccc3)no2)c(C)c1	32922722	VNBVQRRQMXBBAU-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Cc1cc(C(F)(F)F)c2c(-c3ccc(F)cc3)noc2n1	36613066	GCYJMRZWPJRWML-UHFFFAOYSA-N	296.223	4.356	0	40	CIAB	
CSc1ccccc1NC(=O)CCc1ccc(F)cc1	39516637	IJCDWKPPKLLEDC-UHFFFAOYSA-N	289.375	4.119	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N[C@H]1CCCC[C@H]1C	40023812	HMVTVQRCISLCRE-DOMZBBRYSA-N	274.408	4.258	0	40	CIAB	
C[C@@H](NC(=O)C1CCCC1)c1ccc(C(F)(F)F)cc1	40071849	KHPDBWXWFNPAQG-SNVBAGLBSA-N	285.309	4.073	0	40	CIAB	
CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2C)o1	45954235	HKHMCIXKASFJLB-RMKNXTFCSA-N	290.746	4.485	0	40	CIAB	
O=C(Nc1ccc2c(c1)CCC2)NC1CCCCCC1	48474333	HMNPQDMIRFLRRL-UHFFFAOYSA-N	272.392	4.020	0	40	CIAB	
Cc1cccc(C[S@](=O)Cc2ccc(Cl)cc2)c1	58168078	WYGYZWDWSNEMKM-SFHVURJKSA-N	278.804	4.097	0	40	CIAB	
CC(C)(C)[C@@H]1CC(O)=Nc2c1cnn2Cc1cccs1	72405779	HMHXTMCKIBCRDF-GFCCVEGCSA-N	289.404	4.114	0	40	CIAB	
CCOC(=O)c1c(C)oc2c1cc(OCC)c1ccccc12	72433954	MGVJHDYJRCNYJL-UHFFFAOYSA-N	298.338	4.470	0	40	CIAB	
COc1ccc(-c2csc(-c3cccc(N)c3)n2)c(C)c1	76560689	MLEMVCZDQADBDG-UHFFFAOYSA-N	296.395	4.376	0	40	CIAB	
CSc1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1C	89689287	PVMRQOXQTJAOOL-LSDHHAIUSA-N	297.423	4.459	0	40	CIAB	
FC(F)(F)Sc1ccc(-c2ccccn2)cc1	95740162	GQDVBFXCDJKISW-UHFFFAOYSA-N	255.264	4.361	0	40	CIAB	
O=C(O)[C@H](Cc1ccccc1Cl)Sc1ccccc1	225057298	IBAXLVVKISQHAC-AWEZNQCLSA-N	292.787	4.128	0	40	CIAB	
CCc1cccc2c(=O)c(C(C)C)c(C(C)C)[nH]c12	685938706	SFYYWBQYFYPIOO-UHFFFAOYSA-N	257.377	4.337	0	40	CIAB	
c1ccc2sc(SCc3cn4ccccc4n3)nc2c1	139302	VPUVYGPORVSHIY-UHFFFAOYSA-N	297.408	4.236	0	40	CIAB	
Fc1ccccc1-c1ccc(Br)cc1	2540151	IAUANGRAOJIIBJ-UHFFFAOYSA-N	251.098	4.255	0	40	CIAB	
CC1(C)C[C@@](C)(c2ccc(O)cc2)c2cc(O)ccc21	2573673	TUJHKTMBIVIOOV-SFHVURJKSA-N	268.356	4.085	0	40	CIAB	
Cc1cc(Cl)ccc1OC(=O)c1sccc1C	3338559	MBPVWTPPDFOUHO-UHFFFAOYSA-N	266.749	4.238	0	40	CIAB	
Cc1noc(C)c1C(=O)Nc1ccc(-c2ccccc2)cc1	3533502	XVVFGBMUSNNIKF-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
CC(=O)N1c2ccccc2C(C)(C)[C@H]2CC[C@H](C)C[C@@H]21	4024602	BNLNIDMXFUKQJC-NUTKFTJISA-N	271.404	4.136	0	40	CIAB	biogenic
Cc1ccc(-c2csc(-c3cccc(N)c3)n2)cc1	4245338	WJNAAOJYMHETMJ-UHFFFAOYSA-N	266.369	4.368	0	40	CIAB	
Cc1ccc(-c2cn3nc(C(C)C)sc3n2)c(C)c1	5182419	KRHBJGADIHVMFL-UHFFFAOYSA-N	271.389	4.198	0	40	CIAB	
FC(F)(F)c1cccc(Nc2nncc3ccccc23)c1	5338658	OHXOJGWTTDFDRH-UHFFFAOYSA-N	289.260	4.392	0	40	CIAB	
Cc1cccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)c1	6339119	WFLBGDLBZOCVCV-LBPRGKRZSA-N	289.762	4.054	0	40	CIAB	
CCCCCNC(=O)c1ccc(CCCCC)cc1	6778282	HDVUWAHMZPYREH-UHFFFAOYSA-N	261.409	4.339	0	40	CIAB	
Cc1oc(-c2ccccc2)nc1C(=O)Nc1ccccc1F	10213896	VLUCZJDONBQFNC-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
CSc1cccc(NC(=O)Nc2ccccc2F)c1	10223276	BOFRGXNVXKKBFI-UHFFFAOYSA-N	276.336	4.192	0	40	CIAB	
Cc1ccc(NCc2ccc3c(c2)C[C@H](C)O3)cc1C	10299520	DWQXNWRNEABAMS-AWEZNQCLSA-N	267.372	4.239	0	40	CIAB	
O=C(C1CCC1)N1CCc2sccc2[C@H]1c1ccccc1	12988697	UTDRYJUUBJNVCW-QGZVFWFLSA-N	297.423	4.022	0	40	CIAB	
Fc1ccc(CCNCc2ccc(Cl)cc2Cl)cc1	16401431	JDFNQSMQDKOLHG-UHFFFAOYSA-N	298.188	4.465	0	40	CIAB	
O=C(CCc1ccc(F)cc1)Nc1ccc(Cl)cc1	18114382	SVUFFBRIFFJZCJ-UHFFFAOYSA-N	277.726	4.050	0	40	CIAB	
COc1ccc(C(=O)O)cc1-c1ccc(C(C)C)cc1	38068895	LOABOULUQBRUOU-UHFFFAOYSA-N	270.328	4.184	0	40	CIAB	
COc1ccc2oc(C)c(C(=O)Nc3ccccc3F)c2c1	41156495	YGOWRFHPXQRQEX-UHFFFAOYSA-N	299.301	4.141	0	40	CIAB	
Cc1ccc(OCC[C@@H]2CCCNC2)c(C(C)(C)C)c1	42771259	UNTXIWDAKSTBDO-HNNXBMFYSA-N	275.436	4.061	0	40	CIAB	
OCc1ccc(OCc2ccccc2Cl)c(Cl)c1	43490103	VKJCSUXILIDFGB-UHFFFAOYSA-N	283.154	4.065	0	40	CIAB	
CCN(C(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1	47219870	OWXGDHHVVJANMO-UHFFFAOYSA-N	293.288	4.372	0	40	CIAB	
O=C(O)c1ccc(Nc2cccc(C(F)(F)F)c2)cc1	50912949	DYOKQJIZECPOJL-UHFFFAOYSA-N	281.233	4.147	0	40	CIAB	
Cc1cccc(C)c1NC(=O)Nc1cc(F)ccc1F	51354398	FESPRJKLEORSAW-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
Cc1csc(CCN[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)n1	57399313	IGJYTZIZJCDPIS-BPLDGKMQSA-N	280.481	4.044	0	40	CIAB	
CC(C)(C)C[C@H]1CCCN1c1ncnc2sccc12	60863846	VRRZLZDRAITMCZ-LLVKDONJSA-N	275.421	4.096	0	40	CIAB	
NCc1cccc(Oc2cc(Cl)cc(Cl)c2)c1	69330601	AHPZRSMHPDZNEJ-UHFFFAOYSA-N	268.143	4.244	0	40	CIAB	
CCN1CC=C(c2nc3c(Cl)cccc3s2)CC1	73638854	LGMVGYREZNRJOH-UHFFFAOYSA-N	278.808	4.059	0	40	CIAB	
O[C@H](c1ccc(Cl)c(F)c1)C1CCCCCC1	95731346	BZDPLDVKZZILOH-AWEZNQCLSA-N	256.748	4.483	0	40	CIAB	
FC(F)(F)c1cc(Br)c2cccnc2c1	95835577	QZJNYPTZDZADOK-UHFFFAOYSA-N	276.055	4.016	0	40	CIAB	
C[C@@H](NC(=O)Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H]2CC[C@H]1C2	104562203	WEIXNZMXKQYGCW-IHHFWDAISA-N	298.430	4.122	0	40	CIAB	
CCCOc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1	224271408	KQQDHJLVRUJVSU-UHFFFAOYSA-N	291.435	4.420	0	40	CIAB	
Cc1sc2nc(-c3c[nH]c4ccccc34)nc(O)c2c1C	408733866	BNIKCDDFJKLIAG-UHFFFAOYSA-N	295.367	4.162	0	40	CIAB	
Clc1ccc(-c2noc(C3CCCCC3)n2)cc1	208352	OEFPYPZFPLJPMJ-UHFFFAOYSA-N	262.740	4.438	0	40	CIAB	
CCOC(=O)c1c(C(C)(C)C)oc2ccc(OCC)cc12	351775	SLJJBWXAYJYAEB-UHFFFAOYSA-N	290.359	4.306	0	40	CIAB	biogenic
Cc1ccc(SCCC(=O)NCc2ccccc2C)cc1	382673	PYBIJXLAYNPJIL-UHFFFAOYSA-N	299.439	4.102	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)c1ccccc1	383651	DVDCJLOSQLLMOI-ZDUSSCGKSA-N	253.345	4.452	0	40	CIAB	
CCOC(=O)[C@@H](C)C(c1ccccc1)c1ccccc1	1597002	AYHQPWUMSUILLN-AWEZNQCLSA-N	268.356	4.018	0	40	CIAB	
CC(=O)Nc1cc2c(cc1Cl)-c1ccc(F)cc1C2	1698868	MUTFZEHBDJPAEL-UHFFFAOYSA-N	275.710	4.009	0	40	CIAB	
Cc1ccc([C@@H]2C[C@@H]2C(=O)c2ccc(F)cc2)cc1	5617812	BCWKXUBOCGYCNB-HOTGVXAUSA-N	254.304	4.121	0	40	CIAB	
CSCc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1	5677961	FXHFGKWOHBYUFC-UHFFFAOYSA-N	299.395	4.005	0	40	CIAB	
CC(=O)[C@](CCN(C)C)(c1ccccc1)C1CCCCC1	5883869	OZVIMGCKCYUQDB-LJQANCHMSA-N	287.447	4.045	0	40	CIAB	
S=C(Nc1ccccc1)N[C@@H]1CCCc2ccccc21	6616058	MWZBOONXKHELLN-MRXNPFEDSA-N	282.412	4.051	0	40	CIAB	
CCN(C(=O)Cn1c(C)cc2ccccc21)c1ccccc1	6630121	RDBLEYJZINWFEV-UHFFFAOYSA-N	292.382	4.003	0	40	CIAB	
CCc1ccccc1NC(=O)[C@H](CC)Oc1ccc(C)cc1	8041137	FXKLHWXQAXBPOD-SFHVURJKSA-N	297.398	4.354	0	40	CIAB	
CCCCN1C(=O)c2ccccc2[C@H]1SCCC	9553438	SJDHVLQUVOPQAU-OAHLLOKOSA-N	263.406	4.084	0	40	CIAB	
Cc1ccc(NC(=O)C2(c3ccccc3)CCC2)cc1	12825625	HUPGXHUCPATUIG-UHFFFAOYSA-N	265.356	4.055	0	40	CIAB	
CSc1ncnc2scc(-c3ccccc3)c12	15833103	XFCINHWPHXJERM-UHFFFAOYSA-N	258.371	4.080	0	40	CIAB	
C[C@H](NC(=O)c1ccc(F)cc1Cl)c1cccs1	17842203	VLYHMFGRIBWSTN-QMMMGPOBSA-N	283.755	4.032	0	40	CIAB	
CCN(CC)CC1=CCC2(CCCCC2)N=C1SC	19593816	FLOJECTUHMTUEI-UHFFFAOYSA-N	280.481	4.123	0	40	CIAB	
COc1ccc(CCNc2ccc(OCC(C)C)cc2)cc1	19738157	OYXZBEPRXWTQAK-UHFFFAOYSA-N	299.414	4.385	0	40	CIAB	
CCCCCNC(=O)[C@H](CC)Oc1ccc2ccccc2c1	19933746	JVVNRPUSYODFJD-SFHVURJKSA-N	299.414	4.304	0	40	CIAB	
O=C(/C=C/c1ccco1)Nc1ccc(F)c(C(F)(F)F)c1	20030344	IDAKMFQQAHEPLO-GQCTYLIASA-N	299.223	4.089	0	40	CIAB	
Cc1ccc(-c2cc(C(F)(F)F)c3cnn(C)c3n2)s1	20604998	ZZRXIPHNRGHVDX-UHFFFAOYSA-N	297.305	4.024	0	40	CIAB	
CCCCCC(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1	24755780	PHZGVGBKGQHUPO-UHFFFAOYSA-N	290.407	4.190	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cc(C)nn2C2CCCC2)cc1	28305852	LZSHPHFLVSGUCQ-UHFFFAOYSA-N	298.390	4.259	0	40	CIAB	
Cc1cccc(NC(=O)CCCc2nc3ccccc3o2)c1	31809007	YMNBPAVLSQOGAB-UHFFFAOYSA-N	294.354	4.098	0	40	CIAB	
Cc1cc(Br)c2c(Cl)ccc(C)c2n1	32099884	KUIPKXPAYBWKRD-UHFFFAOYSA-N	270.557	4.268	0	40	CIAB	
CC(C)(C)SCC(=O)c1ccccc1Br	34980986	OGDGHNODRDWESR-UHFFFAOYSA-N	287.222	4.164	0	40	CIAB	
C[C@@H]1C[C@H]1c1ccc(CN[C@@H]2CCOc3ccccc32)o1	35043121	ANXQYFCMSDJXAJ-DAXOMENPSA-N	283.371	4.016	0	40	CIAB	
O[C@H](c1ccsc1)c1ccc(Cl)c(Cl)c1	40260309	FYCJOZIXOHTJQQ-NSHDSACASA-N	259.157	4.137	0	40	CIAB	
CCC[C@@H](C)NC(=O)Nc1ccccc1SC(F)F	43552788	KUTYMHGMBXFBAI-SECBINFHSA-N	288.363	4.311	0	40	CIAB	
Cc1cccc(CNC(=S)Nc2ccccc2Cl)c1	44385798	JWLWYLRHWRNNEZ-UHFFFAOYSA-N	290.819	4.135	0	40	CIAB	
COc1cc2nccc(Nc3ccccc3F)c2cc1OC	65005253	NRXBVQCAFKJYSK-UHFFFAOYSA-N	298.317	4.135	0	40	CIAB	
Cc1cc2c(cc1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3	70454955	RHXIVZRYHFCBDN-BQFCYCMXSA-N	272.388	4.240	0	40	CIAB	biogenic,in-vitro
OC1=Nc2ccsc2[C@H](c2ccccc2F)SC1	71279413	NHNMMFMPCWEUML-LBPRGKRZSA-N	279.361	4.311	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1cccnc1Br	72211633	ULJVKQQQSWCFOG-CYBMUJFWSA-N	297.240	4.171	0	40	CIAB	
CCC[C@@H]1O[C@@H](/C=C\c2ccccc2)OC[C@H]1CC	90424189	CKJHSDVFBVXZQX-VYTZPUBASA-N	260.377	4.268	0	40	CIAB	
CC(C)[C@H](N)c1cccc2c1ccn2C(=O)OC(C)(C)C	96509799	YKSRDSWXSKNVBY-HNNXBMFYSA-N	288.391	4.080	0	40	CIAB	
C=C(CC(=O)O)C(=O)OCCCCCCCCCCCC	103674916	JELFVXVEOTVGKC-UHFFFAOYSA-N	298.423	4.481	0	40	CIAB	
C[C@H]1CCCN(C(=O)Cc2ccc(-c3ccccc3)cc2)C1	224979011	QRCUZFDYZGOLJQ-INIZCTEOSA-N	293.410	4.155	0	40	CIAB	
CCSc1nc(C)cc(-c2ccc(Cl)cc2)n1	409385146	JNRKPGBRSQVIGP-UHFFFAOYSA-N	264.781	4.217	0	40	CIAB	
FC(F)(F)C1CCN(c2nccc3sccc23)CC1	608094309	USXWAHGPILFYCU-UHFFFAOYSA-N	286.322	4.075	0	40	CIAB	
C/C(=C/C=C(\C)C(C)(C)O)[C@H]1CC[C@H]2C(=O)CCC[C@]12C	1560410043	WLTAWTPPBWYMBX-ADRXHEBOSA-N	290.447	4.435	0	40	CIAB	
CN(Cc1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1	288817	MHFZZGSGHMTWDB-UHFFFAOYSA-N	294.181	4.266	0	40	CIAB	
Cc1ccccc1-c1noc(-c2ccccc2C)n1	341472	NEKFVXXKLSFJKD-UHFFFAOYSA-N	250.301	4.020	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1O	364397	BDYIVKURIKWGDW-UHFFFAOYSA-N	283.371	4.250	0	40	CIAB	
Cc1ccc(C(=O)Oc2ccccc2-n2cccc2)cc1	1400966	JRFWVVAFAKKQOJ-UHFFFAOYSA-N	277.323	4.005	0	40	CIAB	
O=C1c2ccccc2C(=O)N1c1ccc(-c2ccccc2)cc1	1764421	NJTCXXFLSXRCRT-UHFFFAOYSA-N	299.329	4.154	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c1	3155479	NZOFWYTWKDWYOM-HZPDHXFCSA-N	265.356	4.046	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@@H](C)c1ccc(CC(C)C)cc1	4666412	DBSUDMNKEPOQCH-CABCVRRESA-N	275.436	4.293	0	40	CIAB	
Cc1ccccc1NC(=O)COc1ccccc1C(C)(C)C	5549186	ITUGQTQTJSJJSH-UHFFFAOYSA-N	297.398	4.310	0	40	CIAB	
c1ccc(C2=N[C@@H]3SC(c4ccccc4)=N[C@@H]3S2)cc1	5602741	SMTFZDYMKMKCSC-HZPDHXFCSA-N	296.420	4.026	0	40	CIAB	
S=c1[nH]nc([C@H]2C[C@@H]2c2ccccc2)n1-c1ccccc1	5927504	NZNVJIVQSTURJS-CABCVRRESA-N	293.395	4.201	0	40	CIAB	
COc1ccc(NC(=O)c2sc3ccccc3c2C)cc1	7402124	FLSLVNXOKPCFLZ-UHFFFAOYSA-N	297.379	4.471	0	40	CIAB	
Clc1ccccc1CN1C=C[C@@H](c2ccccc2)O1	12959715	VNKZTRGVUTUMSZ-INIZCTEOSA-N	271.747	4.342	0	40	CIAB	
CSc1ccccc1NC(=S)Nc1ccccc1	13812587	PYTBQAZXUFTWBR-UHFFFAOYSA-N	274.414	4.217	0	40	CIAB	
CCc1cccc2cc([C@@H]3CN(C(C)(C)C)C(=O)O3)oc12	22053733	AOVBZKJVAYVKSL-AWEZNQCLSA-N	287.359	4.287	0	40	CIAB	in-vitro
CCCc1nn2cc(-c3cc(C)ccc3C)nc2s1	28540015	ZUHUQZNEQLEIFL-UHFFFAOYSA-N	271.389	4.027	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccc(C(C)(C)C)cc2)s1	42268206	QNZHLPYZXRYXSI-HNNXBMFYSA-N	260.402	4.436	0	40	CIAB	
CCCC(CCC)C(=O)c1ccc(C2OCCO2)s1	43210386	YIVLASUWLKDWET-UHFFFAOYSA-N	282.405	4.193	0	40	CIAB	
Clc1ccc([C@H](NCCc2cscn2)C2CC2)cc1	104447529	JLJAQENCXWWUJP-OAHLLOKOSA-N	292.835	4.080	0	40	CIAB	
CCC(CC)NC(=O)c1cc(C(C)C)c(OC)cc1C	225669554	XNYGFAJHTDXNFM-UHFFFAOYSA-N	277.408	4.045	0	40	CIAB	
O=C(COc1ccccc1)c1c(Cl)cccc1Cl	575243036	VCICOSQTZKVQLR-UHFFFAOYSA-N	281.138	4.255	0	40	CIAB	
COc1cccc(/C=C(\C)C(=O)Nc2cccc(C)c2)c1	33137	DBWYTAXQICNKGG-SDNWHVSQSA-N	281.355	4.046	0	40	CIAB	
Cc1ccc(N2COc3ccc(Cl)cc3C2)cc1	94957	BISMLDRQEHMPSO-UHFFFAOYSA-N	259.736	4.005	0	40	CIAB	
CCc1cccc(NC(=O)c2cccc(Cl)c2)c1	483829	UMCCJWSJAQWWNZ-UHFFFAOYSA-N	259.736	4.155	0	40	CIAB	
CC[C@H](C)NC(=O)CC(c1ccccc1)c1ccccc1	1469162	UFAOFKWVWAKQKE-HNNXBMFYSA-N	281.399	4.123	0	40	CIAB	
COc1ccc(Nc2nc(C)nc3ccc(Cl)cc23)cc1	1593983	HVPAILOZIFFTLJ-UHFFFAOYSA-N	299.761	4.344	0	40	CIAB	
CN[C@@H](Cc1ccccc1)c1cccc2ccccc12	1595162	SUXCUUNBRCDDOV-IBGZPJMESA-N	261.368	4.343	0	40	CIAB	
CCCCO[C@@H](C)O[C@H](CC)c1ccc2c(c1)OCO2	1652143	SCOFMOATLHSRRS-TZMCWYRMSA-N	280.364	4.046	0	40	CIAB	
C[C@@H]1CCCCN1[C@@H](c1ccccc1)[C@H](O)c1ccccc1	1666021	UCRINIDIKIVONC-LSTHTHJFSA-N	295.426	4.336	0	40	CIAB	
CCC[C@@](CNC(C)=O)(C1=CCCCC1)c1ccccc1	1716691	IHUNJFFGIRPLSW-IBGZPJMESA-N	285.431	4.361	0	40	CIAB	
Cc1ccc(NC(=O)c2cnc(Cl)c(Cl)c2)cc1F	2648927	MIXRPBCGPXBMFS-UHFFFAOYSA-N	299.132	4.088	0	40	CIAB	
CCC[C@@H](C)C(=O)Nc1nc(-c2ccccc2)cs1	2743720	WNOZOQVLBYQAPW-LLVKDONJSA-N	274.389	4.185	0	40	CIAB	
O=C(Cc1c(Cl)cccc1Cl)Nc1ccccc1	3481009	QCXDNBPNFDEUJZ-UHFFFAOYSA-N	280.154	4.175	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(-c2ccco2)cc1)c1ccccc1	4598903	LJNFXYLDPZTOHX-CQSZACIVSA-N	291.350	4.438	0	40	CIAB	
CC[C@@H](O)c1cc(Cl)ccc1NC(=O)c1ccccc1	4733156	ZYUACCOAUOUIID-OAHLLOKOSA-N	289.762	4.036	0	40	CIAB	
COc1cccc(/C=C/c2nc3ccccc3s2)c1	5130047	UAVLFNJABOWPIF-MDZDMXLPSA-N	267.353	4.475	0	40	CIAB	
CCOC(=O)c1sc(Nc2ccc(Cl)cc2)nc1C	5156824	QFQVBSSONVIBFL-UHFFFAOYSA-N	296.779	4.025	0	40	CIAB	
CCCCN[C@H](C(=O)c1ccccc1)c1ccc(OC)cc1	5973607	XGMUWTLTHSSFLB-SFHVURJKSA-N	297.398	4.009	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3ncsc3c2)cc1C	6627853	WLHXDVWGIFIRHA-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
c1nc(Nc2ccc(N3CCCC3)cc2)c2ccsc2n1	7984831	ZSSVUCMLPRXIIX-UHFFFAOYSA-N	296.399	4.035	0	40	CIAB	
O=C(Nc1ncc(Cc2ccccc2)s1)[C@@H]1CC=CCC1	8039721	DKLCLODHNRVVRW-CQSZACIVSA-N	298.411	4.029	0	40	CIAB	
C[C@H](NC(=O)C1CCC1)c1ccc(-c2ccccc2)cc1	12592598	UICMBGLNHKOBIS-AWEZNQCLSA-N	279.383	4.331	0	40	CIAB	
O=C(O)CCCC/C=C(\c1ccccc1)c1cccnc1	13437583	UWPBQLKEHGGKKD-GZTJUZNOSA-N	281.355	4.158	0	40	CIAB	investigational
C#[N+]C(=C\c1ccc(O)cc1)/C(=C/c1ccc(O)cc1)[N+]#C	17020162	KULLCBWFMRJJSX-WHYMJUELSA-P	290.322	4.405	0	40	CIAB	
O=C(O)C1(c2ccc(Cl)cc2Cl)CCCCC1	20429450	AFBIJLOTJNPIIN-UHFFFAOYSA-N	273.159	4.280	0	40	CIAB	in-vitro
Cc1ccc(C(=O)Nc2ccc3[nH]c(C)cc3c2)c(C)c1	32818537	VEJBDQQDYHEIKS-UHFFFAOYSA-N	278.355	4.345	0	40	CIAB	
Cc1ccc(C)c(C[S@@](=O)Cc2ccccc2C)c1	58168072	MGWBEUXIGYYXND-LJQANCHMSA-N	272.413	4.061	0	40	CIAB	
Nc1cccc(Oc2cccc(C(F)(F)F)c2)c1	60147862	MSUIHKNRWGRHJZ-UHFFFAOYSA-N	253.223	4.080	0	40	CIAB	
Cc1cccc(-c2cc(-c3ccc(C)c(C)c3)nc(N)n2)c1	71978334	KNCPPCVZFKGCCS-UHFFFAOYSA-N	289.382	4.318	0	40	CIAB	
CC(=O)c1cccc(NCCc2ccccc2Cl)c1	95454329	KPZNCUJLCFRSLA-UHFFFAOYSA-N	273.763	4.197	0	40	CIAB	
COc1cc(C(=O)c2cc(Cl)cc(Cl)c2)ccc1F	95916664	FEZDKBRETLVXSY-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
CC(C)[C@H](C(=O)O)N1c2ccc(F)cc2[C@H](C)CC1(C)C	260619345	KCYPUTQHUTWGCA-IAQYHMDHSA-N	293.382	4.027	0	40	CIAB	
CC[C@H](Cl)C(=O)c1ccc(OCc2ccccc2)cc1	382699973	NMUWIXKXIRZSLO-INIZCTEOSA-N	288.774	4.466	0	40	CIAB	
Cc1ccc(C(=O)COCc2ccccc2)cc1Cl	382703540	QMHMQPINFVHTNA-UHFFFAOYSA-N	274.747	4.048	0	40	CIAB	
CC(C)Cc1ccccc1CNCc1ccc2nc[nH]c2c1	527734868	VGHDMZMEYLSVKS-UHFFFAOYSA-N	293.414	4.051	0	40	CIAB	
O=C(Cc1ccccc1)c1cc(F)cc(C(F)(F)F)c1	575361342	XXMXANDMDVRQKW-UHFFFAOYSA-N	282.236	4.270	0	40	CIAB	
CN1CCC[C@H]1CCOc1ccccc1Oc1ccccc1	585266230	RMNUCPDFOSZXBW-INIZCTEOSA-N	297.398	4.342	0	40	CIAB	
Cc1nc(Cl)sc1C(=O)Nc1ccc(Cl)cc1	384911	VOAMYKXXGQTSIZ-UHFFFAOYSA-N	287.171	4.011	0	40	CIAB	
Cc1ccc(-c2nnc(-c3cn(C)c4ccccc34)o2)cc1	416794	WPERSJCPVMPEKY-UHFFFAOYSA-N	289.338	4.204	0	40	CIAB	
c1ccc(CN2COc3c(ccc4ccccc34)C2)cc1	2041657	AOAVNEMEMBQXQG-UHFFFAOYSA-N	275.351	4.192	0	40	CIAB	
CCCCCCc1ccc(C(=O)CCC(=O)OCC)cc1	2570205	QGCUKRFRTAOHEC-UHFFFAOYSA-N	290.403	4.335	0	40	CIAB	biogenic
O=C(NCc1ccc(F)cc1)c1cc(Cl)cc(Cl)c1	6083003	NNHRFROZJSJAHL-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2)c1	8499118	KJPTZFVWOZREEH-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12	8535849	CQHRYOBNAFSETD-UHFFFAOYSA-N	286.714	4.127	0	40	CIAB	biogenic
Cc1ccccc1NC(=O)CSc1ccccc1Cl	11481335	XMYKRHVTQILDQJ-UHFFFAOYSA-N	291.803	4.379	0	40	CIAB	
O=C(Nc1ccncc1)c1ccccc1Nc1ccccc1	12515550	RWBRBAVEARXJFH-UHFFFAOYSA-N	289.338	4.078	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1C	13137923	NKTKYPFFGLWMHE-JGGQBBKZSA-N	290.476	4.415	0	40	CIAB	
Cc1ccc(C2=Nc3cc(C)c(C)cc3NC(=O)C2)cc1	15829909	VBPCNKXPLCPCPU-UHFFFAOYSA-N	278.355	4.075	0	40	CIAB	
Cc1cc2cccc(OC(F)(F)F)c2nc1Cl	19721856	XLHAEHPAVSTCLN-UHFFFAOYSA-N	261.630	4.095	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cnc(C)c(Cl)c2C)cc1	72264670	ADIPLVAYOILREY-UHFFFAOYSA-N	289.766	4.304	0	40	CIAB	
CCc1cccc(NC(=S)N(C)c2ccc(C)cc2)c1	72332206	AUYWJFVYJYXSJB-UHFFFAOYSA-N	284.428	4.391	0	40	CIAB	
Cc1ccc([C@@H](C)N[C@H](C)c2nc3ccccc3o2)o1	97111273	UTIABMHCNKERSE-VXGBXAGGSA-N	270.332	4.141	0	40	CIAB	
COc1ccc(C(=O)Nc2ccccc2OC(C)C)cc1C	222731355	AYWXYTINHVSCLO-UHFFFAOYSA-N	299.370	4.043	0	40	CIAB	
CCOc1cccc(NC(=S)Nc2ccc(F)cc2)c1	225458853	YQRVZHZJNYPXLO-UHFFFAOYSA-N	290.363	4.033	0	40	CIAB	
Cc1ccc(CC(=O)N[C@@H](C)c2cc(C)ccc2C)c(C)c1	225851489	WEHKFPMMZJLARQ-KRWDZBQOSA-N	295.426	4.340	0	40	CIAB	
Cc1ccc(-c2noc(COc3cccc(C)c3C)n2)cc1	199772	CWUFWEZWOHDSLK-UHFFFAOYSA-N	294.354	4.241	0	40	CIAB	
Cc1ccc(O[C@H](C)C(=O)Nc2c(C)cccc2C)cc1	370889	NSGVHWWLFBMIBE-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(F)cc2)cc1	382678	TZENXXZOTJDIKY-LBPRGKRZSA-N	289.375	4.253	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)/C=C/c1ccccc1)C2	1688355	ACTRLDZRLKIJEH-YWDJBNJMSA-N	284.399	4.458	0	40	CIAB	
FC1(F)S[C@H]2c3ccccc3CC[C@@H]2C1(F)F	1697887	UMCBRGMYDNHVKZ-UWVGGRQHSA-N	262.271	4.265	0	40	CIAB	
CCOC(=O)/C(=C(C)/C=C/c1ccccc1)C(C)C	2270976	OPHSXYIJMXZKOW-SIDAKMONSA-N	258.361	4.235	0	40	CIAB	
Cc1ccc(C)c(CCC(=O)c2ccc(F)cc2)c1	2517543	XDOZEICPPBXTIM-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
Cc1cccc(C)c1CCC(=O)c1cc(F)cc(F)c1	2517621	XGNXABPYFJFPNQ-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
CSc1ccccc1NC(=O)Cc1ccc(C)cc1C	10511926	UUCMUTYCYVJOHM-UHFFFAOYSA-N	285.412	4.207	0	40	CIAB	
O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1cccs1	13024101	HSIBLRAVTCHRSY-CYBMUJFWSA-N	290.363	4.256	0	40	CIAB	
Fc1cccc(NC(=S)NCCC2=CCCCC2)c1	13817938	ALTUHJFAYVSHGZ-UHFFFAOYSA-N	278.396	4.003	0	40	CIAB	
CCc1ccccc1NCc1nc2ccccc2nc1C	16162497	UIJJMNROAVIHFI-UHFFFAOYSA-N	277.371	4.113	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc(F)cc2F)c(C)c1	18178972	FIYWQLWIZQMSFA-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)c(N)c1	20343449	AOVORNGMBKPGAH-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
COc1ccccc1CNc1ccc(C)c(Cl)c1	20554157	FVIZLWBUIKOWIC-UHFFFAOYSA-N	261.752	4.269	0	40	CIAB	
Cc1cc(C)cc(OCc2nc3cc(C)c(C)cc3[nH]2)c1	21658807	AFHVRCVOIKBPBE-UHFFFAOYSA-N	280.371	4.376	0	40	CIAB	
CC(=O)c1cc(F)ccc1Oc1ccc(Cl)cc1	21812762	QZWSQLKOPCPRNJ-UHFFFAOYSA-N	264.683	4.474	0	40	CIAB	
O=C(Nc1ccccc1)c1cccnc1NC1CCCCC1	22053732	WMDOKQMYYOJBLE-UHFFFAOYSA-N	295.386	4.079	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)c1ccsc1	22397981	GJANJTRPYLLZLW-UHFFFAOYSA-N	259.374	4.125	0	40	CIAB	
O=C1S/C(=C/C=C/c2ccco2)C(=O)N1c1ccccc1	27533604	KCTVFQLEIJFNLZ-QXAPVUDZSA-N	297.335	4.077	0	40	CIAB	
COc1ccc(Nc2ccnc3ccc(F)cc23)cc1OC	32607072	MYBYRMYROFTTHE-UHFFFAOYSA-N	298.317	4.135	0	40	CIAB	
C[C@@H](NCc1cccnc1Cl)c1ccccc1Cl	69847621	JHDPSWACHNOEFV-SNVBAGLBSA-N	281.186	4.239	0	40	CIAB	
Cc1cccc(C(=O)NCc2ccc3ccccc3c2)c1	71861495	GDMXFKXCAAZWDL-UHFFFAOYSA-N	275.351	4.078	0	40	CIAB	
Cc1cc(C)c(C(=O)c2ccc(F)c(F)c2F)cc1C	95917395	CDWOBAKWXRFBOW-UHFFFAOYSA-N	278.273	4.260	0	40	CIAB	
CC/C=C(\C)C(=O)N1CC[C@@H](C)Sc2ccccc21	97170973	QVNJWOMLVYZZMQ-BWODNOAJSA-N	275.417	4.260	0	40	CIAB	
CCC[C@@H](C(=O)O)N1c2c(C)cccc2[C@@H](C)CC1(C)C	223216625	LSAKZUWOJRVPSF-ZFWWWQNUSA-N	289.419	4.341	0	40	CIAB	
CCC[C@H](C(=O)OC)N1c2ccccc2[C@@H](C)CC1(C)C	223218819	ORFHILXBGKDLQY-XJKSGUPXSA-N	289.419	4.121	0	40	CIAB	
CCc1ccc(CC)c(CNC(=O)c2cccc(C)c2)c1	223351080	BCFKBCXYJUZOOT-UHFFFAOYSA-N	281.399	4.050	0	40	CIAB	
O=C(c1c(Cl)cccc1Cl)C(F)(F)C(F)(F)F	575242670	BXDSCGRDQXFMHO-UHFFFAOYSA-N	293.018	4.374	0	40	CIAB	
COc1ccc([C@@H]2CC(C3(C)CCCCC3)=NO2)cc1	33168	RERZGWQSHOYVIV-HNNXBMFYSA-N	273.376	4.483	0	40	CIAB	
COc1cccc2c(Nc3ccc(F)cc3)cc(C)nc12	303382	DVKOZHBMYIUVSP-UHFFFAOYSA-N	282.318	4.435	0	40	CIAB	
CC[C@H](C)NC(=O)[C@H](Sc1ccccc1)c1ccccc1	484447	QKVHXYWVAUAHEO-WMLDXEAASA-N	299.439	4.435	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cc(Cl)ccc2C)cc1	578003	YZSBIFZWTFEDMY-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CN[C@@H](Cc1ccccc1)c1ccc(OC)c2ccccc12	1595169	LYSYLZHEUWFRDS-IBGZPJMESA-N	291.394	4.352	0	40	CIAB	
CCCCCC(=O)NC(=S)Nc1ccc(C)c(Cl)c1	2052117	RBVWIGMSOBEVEG-UHFFFAOYSA-N	298.839	4.042	0	40	CIAB	
CCCCc1c(SCC(=O)O)nc2ccccc2c1C	2344164	XZUFHFYWXXHXNZ-UHFFFAOYSA-N	289.400	4.063	0	40	CIAB	
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc(F)c1	3548441	BFFSYWNBSZGUKY-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)Cc1c[nH]c2ccccc12	3553932	BUVUYYJZQMVALZ-UHFFFAOYSA-N	298.773	4.311	0	40	CIAB	
FC(F)(F)c1cc([C@H]2CCCN2)cc(C(F)(F)F)c1	4299180	GLIXFTDOFVBSQP-SNVBAGLBSA-N	283.215	4.149	0	40	CIAB	
Cc1ccsc1CNC12CC3CC(CC(C3)C1)C2	4475601	WERGVEYVWKYKBF-UHFFFAOYSA-N	261.434	4.115	0	40	CIAB	
CC(C)CNCc1cccc(OCc2ccccc2)c1	5817298	KZOPWTVBZVCVLE-UHFFFAOYSA-N	269.388	4.011	0	40	CIAB	
O=C(c1ccccc1)c1nc2c(ccc3ccccc32)o1	6085866	VHJCPHXPLZELOQ-UHFFFAOYSA-N	273.291	4.212	0	40	CIAB	
O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(F)c1	6606731	IRHUTVNFYCOOBB-UHFFFAOYSA-N	297.251	4.026	0	40	CIAB	
O=C(CCSCc1ccccc1)Nc1ccc(F)cc1	7685424	OCYGQDBEPWLSFX-UHFFFAOYSA-N	289.375	4.088	0	40	CIAB	
Cc1ccc2oc(C(=O)Nc3ccc(Cl)cc3)cc2n1	8793851	LEXZWQLAYOLMLA-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
Clc1cc(Cl)c(OCC2CCNCC2)cc1Cl	42776170	CYSLHVUZDIHGJY-UHFFFAOYSA-N	294.609	4.025	0	40	CIAB	
c1ccc2c(c1)CC[C@@]1(C2)Nc2ccccc2S1	43827718	OKXSGHYNTIVBRL-MRXNPFEDSA-N	253.370	4.089	0	40	CIAB	
Cc1cccc(C)c1C(=O)c1cncc2ccccc12	45028930	DJKWXIMRYIYIGX-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
O=C(O)c1ccc(Oc2cccc(Cl)c2Cl)o1	50907562	FEMNSWXZXQKEME-UHFFFAOYSA-N	273.071	4.077	0	40	CIAB	
Cc1cccc(-c2cc(-c3ccccc3Cl)nc(N)n2)c1	71977831	BQNXQZXMKNIJSU-UHFFFAOYSA-N	295.773	4.355	0	40	CIAB	
CC(C)N1CCC[C@H]1c1ccc(N2CCCCCC2)nc1	72216642	SJAVYSDQVZGFMU-KRWDZBQOSA-N	287.451	4.007	0	40	CIAB	
CCCN(CCC)c1ccc([C@H](N)c2ccccc2)c(C)n1	72224339	PVSOVNHAYSNAFC-LJQANCHMSA-N	297.446	4.065	0	40	CIAB	
CC(C)C[C@H]1CNCCc2c1[nH]c1ccc(Cl)cc21	77024475	JGMUVIOQXBQIPQ-NSHDSACASA-N	276.811	4.097	0	40	CIAB	
Clc1cc(-c2ccccc2Cl)nc(Cl)n1	84123145	ZHMKTVLUOJPZSG-UHFFFAOYSA-N	259.523	4.104	0	40	CIAB	
Cc1c(NC(=O)c2ccccc2)ccc2ccccc12	89211790	TZAJFOGSDCDHKK-UHFFFAOYSA-N	261.324	4.401	0	40	CIAB	
Cc1nc(C(C)C)sc1[C@H](C)NCc1ccsc1	89558970	RQFXHJKGIIEDCL-JTQLQIEISA-N	280.462	4.487	0	40	CIAB	
CCC(CC)CN1CCC[C@@H]1c1nc2ccccc2n1C	95982796	HCBXLSIWYCRHEF-QGZVFWFLSA-N	285.435	4.146	0	40	CIAB	
CCCCC(=O)c1ccc(Br)cc1Cl	167946813	UKXZXPWZTNPCBO-UHFFFAOYSA-N	275.573	4.475	0	40	CIAB	
CC(C)[C@@H](C(=O)O)N1c2ccc(F)cc2[C@@H](C)CC1(C)C	223210174	KCYPUTQHUTWGCA-NHYWBVRUSA-N	293.382	4.027	0	40	CIAB	
CCc1ccc2oc(-c3cccc(NC)c3)nc2c1	226281014	PZTXHBPRNFGWIG-UHFFFAOYSA-N	252.317	4.099	0	40	CIAB	
O=C(CCCCCl)c1sccc1Br	382710834	YIJUSQCLZJDCRI-UHFFFAOYSA-N	281.602	4.102	0	40	CIAB	
Cc1ccc(C)c(OCC(=O)Nc2c(C)cccc2C)c1C	144543	CQFOBOXCWLCUDM-UHFFFAOYSA-N	297.398	4.246	0	40	CIAB	
Cc1c(C(=O)c2ccccc2C(=O)O)sc2ccccc12	162032	VDVUQDXJGUWTNV-UHFFFAOYSA-N	296.347	4.139	0	40	CIAB	
c1ccc2sc(Sc3ncnc4ccccc34)nc2c1	499717	OORCQDMFDGSEMM-UHFFFAOYSA-N	295.392	4.391	0	40	CIAB	
CC[C@@]1(C)CO[C@@H](Cn2c3ccccc3c3ccccc32)O1	547555	CZJQTRDOBJAPOP-MOPGFXCFSA-N	295.382	4.336	0	40	CIAB	
O=C(CSc1ccccc1)Nc1ccccc1Cl	561730	OWZPXAYFPSPWPZ-UHFFFAOYSA-N	277.776	4.071	0	40	CIAB	
CSc1ccc(OC(=O)Nc2ccccc2F)cc1	1640279	YEQKMCBFHHWOPJ-UHFFFAOYSA-N	277.320	4.159	0	40	CIAB	
CCCCC(=O)Nc1nc2c(C)cc(Cl)cc2s1	4292231	ZKBATOWJDAJRRE-UHFFFAOYSA-N	282.796	4.387	0	40	CIAB	
CC1=C(C)[C@H](c2c(C)[nH]c3ccccc23)N(C(C)(C)C)C1=O	4698728	JBSLEEXRXOZIEC-QGZVFWFLSA-N	296.414	4.495	0	40	CIAB	
C[C@H]1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1	5533631	CESUOCSOAGIMJR-HNNXBMFYSA-N	279.383	4.226	0	40	CIAB	
CC(C)CNCc1ccccc1OCc1ccc(F)cc1	5817301	WYTBXYHBHZIKDK-UHFFFAOYSA-N	287.378	4.150	0	40	CIAB	
Cc1cc2nc(NC3CCC(C)CC3)c3ccccc3n2n1	7737986	VNTIQOXLWNFDDF-UHFFFAOYSA-N	294.402	4.182	0	40	CIAB	
Cc1cccc(NC(=O)Nc2ccc(F)cc2F)c1C	9376040	DPBWOTNFRSEFSS-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
CC(C)Oc1ccc(NC(=O)CCCc2ccccc2)cc1	12137871	BYKXSUKYCOCPPV-UHFFFAOYSA-N	297.398	4.435	0	40	CIAB	
Fc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1	13942696	JOFAZRBCWMVREE-UHFFFAOYSA-N	283.390	4.280	0	40	CIAB	
O=C(c1ccccc1)c1cc(Cl)cc(Cl)c1	20230514	GTOIVYIQAXETHQ-UHFFFAOYSA-N	251.112	4.224	0	40	CIAB	
CCC[C@H]1CCCCN1C(=O)Nc1c(C)cccc1C	21986225	BRIYXQJQVCKKAN-HNNXBMFYSA-N	274.408	4.490	0	40	CIAB	
CC[C@H](Oc1cccc2ccccc12)C(=O)NC1CCCC1	22529283	PCMRWXPBDJPZPT-KRWDZBQOSA-N	297.398	4.056	0	40	CIAB	
Cc1cc([C@@H](C)NC(=O)Nc2ccccc2F)c(C)s1	31662815	JUECHZCJOWEGAV-SNVBAGLBSA-N	292.379	4.387	0	40	CIAB	
C[C@@H](NC(=O)C(C)(C)C)c1ccc(Cl)c(Cl)c1	36037624	LQVXGOCSSHNEJQ-MRVPVSSYSA-N	274.191	4.217	0	40	CIAB	
CCCCN(CCCC)C(=O)c1ccc(F)c(F)c1	45796611	WFNFMOHJJXXHIP-UHFFFAOYSA-N	269.335	4.007	0	40	CIAB	
Cc1cc(S)ncc1[C@@H]1CCCN1Cc1ccccc1	72218309	GCKGFDDKKFMREN-INIZCTEOSA-N	284.428	4.016	0	40	CIAB	
C[C@H](NCc1ccco1)c1nc(-c2ccccc2)cs1	78656953	CLNINJYGCNMUBJ-LBPRGKRZSA-N	284.384	4.254	0	40	CIAB	
CCCCc1ccc(C(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1	95633985	VGYDAQOGWYLUPM-JKSUJKDBSA-N	288.387	4.103	0	40	CIAB	
Cc1nc(C(C)C)c(C(=O)Nc2cccc3[nH]ccc23)s1	96231764	PINJINFKWGGOOS-UHFFFAOYSA-N	299.399	4.309	0	40	CIAB	
Cc1nnc(-c2cccc(N[C@@H](C)c3cccc(F)c3)c2)o1	97232157	MYIMIDUUIIQNOV-NSHDSACASA-N	297.333	4.357	0	40	CIAB	
O=C(Nc1cc(F)cc(F)c1)c1cccc2c1CCCC2	98073348	DZUAHXMYZCFJFR-UHFFFAOYSA-N	287.309	4.096	0	40	CIAB	
CCCCCNC(=O)c1cc(C(C)C)c(OC)cc1C	225660267	DEQKTUQHIAOQMG-UHFFFAOYSA-N	277.408	4.047	0	40	CIAB	
CCCCSc1nnc(C)n1-c1ccc(CC)cc1	409087825	KFMKALRLUFGDHZ-UHFFFAOYSA-N	275.421	4.030	0	40	CIAB	
FC(F)c1cc(Br)c(Br)s1	575629224	MPDCLOWQEOONSA-UHFFFAOYSA-N	291.942	4.211	0	40	CIAB	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C]2O	1560404589	NJMSZCIBAJDIPB-USOAJAOKSA-N	289.439	4.215	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(C(F)(F)F)cc2)cc1	339275	NFPOSVPETJMKON-UHFFFAOYSA-N	264.246	4.245	0	40	CIAB	
Cc1cc(C(=O)c2ccc3ccccc3c2)c(C)o1	344432	JVNCFYDFFUJLII-UHFFFAOYSA-N	250.297	4.281	0	40	CIAB	
Cc1cccc(Cc2ccc(Br)cc2)c1O	1712765	AWUYVNNTUPZTBB-UHFFFAOYSA-N	277.161	4.054	0	40	CIAB	
Cc1ccc(CCC(=O)c2ccccc2F)cc1C	2517658	UUUYJNLZTHVEPO-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
COc1ccc(Nc2ncnc3sccc23)cc1Cl	3356078	HZZUCYSHKYKABN-UHFFFAOYSA-N	291.763	4.097	0	40	CIAB	
Cc1ccc(C)c(SCC(=O)Nc2cccc(F)c2)c1	3499181	HPKRFBHQHVSTGD-UHFFFAOYSA-N	289.375	4.173	0	40	CIAB	
Fc1ccccc1CSc1ccc(-c2ccco2)nn1	4357712	VWBRRCFASBDTMG-UHFFFAOYSA-N	286.331	4.168	0	40	CIAB	
CC(C)[C@@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21	4854211	KDYHDJKYWOGNFX-YOEHRIQHSA-N	298.411	4.274	0	40	CIAB	
Fc1ccc(-c2ccc(Nc3ccccc3F)nn2)cc1	4968264	JPEPEAWWUCFNOG-UHFFFAOYSA-N	283.281	4.165	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1	5559246	AEIHEWVNTNBLEF-GFCCVEGCSA-N	273.763	4.139	0	40	CIAB	
CCCC(=O)N(Cc1ccccc1)c1ccccc1	11638312	BPRCTRSSMYFKMN-UHFFFAOYSA-N	253.345	4.020	0	40	CIAB	
Cc1ccccc1NCc1cc2ccc(C)c(C)c2[nH]c1=O	12492910	WVADQSTWGPJGRE-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
Cc1cc(OCc2nc3ccccc3nc2C)ccc1Cl	12787078	IYVGCUBXPWLIAY-UHFFFAOYSA-N	298.773	4.479	0	40	CIAB	
C/C(Cl)=C\Cc1c(C)nc2c(C)cccc2c1O	12903067	YRXDKQKYWMHRSY-JXMROGBWSA-N	261.752	4.242	0	40	CIAB	biogenic
c1ccc(COCC2CCN(Cc3ccccc3)CC2)cc1	13730114	CHUMPFKYVVLYMQ-UHFFFAOYSA-N	295.426	4.115	0	40	CIAB	
Cc1cc(-c2nc3ccccc3[nH]2)nc2ccccc12	15453950	ULFOYAKNTRKJII-UHFFFAOYSA-N	259.312	4.087	0	40	CIAB	
Cc1nn2c(Cl)cc(Cl)nc2c1-c1ccccc1	20295296	NXSPQDWTZGFKBJ-UHFFFAOYSA-N	278.142	4.012	0	40	CIAB	
CC(=O)c1ccc(OCc2csc(-c3ccco3)n2)cc1	22517383	SEOYWXIHCFBSIE-UHFFFAOYSA-N	299.351	4.185	0	40	CIAB	
CC[C@@H]1CCCN(C(=O)Nc2ccc(Cl)cc2C)C1	40096438	TVQHAZOWJPXSJP-GFCCVEGCSA-N	280.799	4.302	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(-c3ccccc3C)on2)cc1	46085574	VEDBMRXHTZYQLQ-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
CC(C)(C)OC(=O)N1CCC[C@H](/C=C/c2ccccc2)C1	72207774	UCSHMALKSPUKKF-LPQFERQCSA-N	287.403	4.347	0	40	CIAB	
Clc1ccc(N2CCC[C@H]2c2ccccn2)cc1	72356913	XCNJBZDCPMGOQF-HNNXBMFYSA-N	258.752	4.077	0	40	CIAB	
OCc1cscc1Nc1c(Cl)cccc1Cl	80084986	FOVFDFPBSQMFOO-UHFFFAOYSA-N	274.172	4.291	0	40	CIAB	in-vitro
CCCC[C@H](CC)CN[C@H](C)c1cccc(CO)c1	95444343	QXTHAJILGMYHSN-CABCVRRESA-N	263.425	4.046	0	40	CIAB	
O=C1C[C@@H](c2cccc(C(F)(F)F)c2)Nc2ccccc21	97758145	YDZWPHMIFKJEGT-AWEZNQCLSA-N	291.272	4.445	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)c1ccc3cc[nH]c3c1)C2	102160819	ZMNDFIJFVYGVEO-GMBSWORKSA-N	296.414	4.113	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)CCc2ccccc2F)cc1C	224401292	GWBFQBCHURHHRU-OAHLLOKOSA-N	299.389	4.253	0	40	CIAB	
COc1ccc([C@H](C)NC(=O)c2cc(C)c(C)cc2C)cc1	225646474	VISUDRPJRHWJSL-HNNXBMFYSA-N	297.398	4.111	0	40	CIAB	
CCCCc1ccc(N(CCC)[C@H](CC)C(=O)O)cc1	260677403	CTGVGAVNHRWXAV-MRXNPFEDSA-N	277.408	4.109	0	40	CIAB	
O=C(Nc1ccccc1)c1cccc2c1C(=O)c1ccccc1-2	54561	NHFBPAZHXVDQMC-UHFFFAOYSA-N	299.329	4.150	0	40	CIAB	
Cc1ccc(C(C)C)c(OC(=O)c2ccccc2F)c1	361718	NRMSGJVOCGNVED-UHFFFAOYSA-N	272.319	4.477	0	40	CIAB	
S=C(Nc1cccc(Br)c1)c1ccccc1	478163	DQIBURKPDLYFOY-UHFFFAOYSA-N	292.201	4.237	0	40	CIAB	
CCCCC/C(=C/c1ccccc1)C1OCCCO1	1583863	UEEDPAPVCMUTSS-PEZBUJJGSA-N	260.377	4.413	0	40	CIAB	
Cc1ccc(NC(=O)c2c(C)cc(C)cc2C)cc1	1594389	JLJLFNVRWAISJZ-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
CC[C@@H](OC(=O)C(Cl)(Cl)Cl)c1ccccc1	1652135	ULAWPQCXKFYZJR-SECBINFHSA-N	281.566	4.051	0	40	CIAB	
Cc1ccc(CCC(=O)c2cc(F)cc(F)c2)c(C)c1	2517517	YYCQGPLBZZKGGP-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
CC(C)(C)c1ccc(OCc2cccc(C(=O)O)c2)cc1	2578450	FSIKRBKXKSWSLT-UHFFFAOYSA-N	284.355	4.261	0	40	CIAB	
COc1ccccc1C(=O)CSc1ccc(Cl)cc1	3225012	JHQHFQOBRIQPKN-UHFFFAOYSA-N	292.787	4.324	0	40	CIAB	
O=C(NC1CCCCCCCCCCC1)C(F)(F)F	3957227	FHFYQUYDHZRQLR-UHFFFAOYSA-N	279.346	4.338	0	40	CIAB	
S=c1[nH]nc(-c2cccs2)n1[C@H]1CCc2ccccc21	4772676	PYRZBHKNBJLCOR-LBPRGKRZSA-N	299.424	4.205	0	40	CIAB	
Cc1cccc(NC(=O)CSCc2ccc(F)cc2)c1	5555747	LVHZYGMKUVZXJY-UHFFFAOYSA-N	289.375	4.006	0	40	CIAB	
Cc1cccc(NC(=S)N[C@@H]2CCCc3ccccc32)c1	5571209	NSYGONGUWJBIRU-QGZVFWFLSA-N	296.439	4.359	0	40	CIAB	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc3cc[nH]c23)C1	8236409	YXELWVOQOFNVTK-AUUYWEPGSA-N	296.414	4.209	0	40	CIAB	
Cc1cc(C)cc(O[C@H](C)C(=O)Nc2cccc(C)c2C)c1	8479680	GXRQYQCBNVCBNA-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
COc1cccc(C(=O)c2cc3cc(Cl)ccc3o2)c1	11163469	YAXRHNNGUJVGGF-UHFFFAOYSA-N	286.714	4.326	0	40	CIAB	
CCCNC(=S)Nc1ccccc1-c1ccccc1	13841487	FYUVYHLABBQXNV-UHFFFAOYSA-N	270.401	4.050	0	40	CIAB	
Cc1cccc(O[C@H](C)CNc2ccccc2F)c1	19738023	YFRFLTBKKYMOQD-CYBMUJFWSA-N	259.324	4.014	0	40	CIAB	
CCCOc1ccc(NCCc2ccccc2C)cc1	19738182	UMNANFNVLATJBJ-UHFFFAOYSA-N	269.388	4.438	0	40	CIAB	
CC(C)(C)c1ccc2cc(C(=O)Nc3nccs3)[nH]c2c1	29753791	RRJVEZHSBSZNBC-UHFFFAOYSA-N	299.399	4.174	0	40	CIAB	
Cc1cc(C(Cl)(Cl)Cl)nc2ccccc12	32099674	HSAATIIGFVXJKX-UHFFFAOYSA-N	260.551	4.370	0	40	CIAB	
CC[C@@H](c1ccccc1)c1nc(-c2ccccc2)n[nH]1	42013358	JGBUKKABTWIXTP-HNNXBMFYSA-N	263.344	4.014	0	40	CIAB	
CCC(C)(C)c1ccc(O[C@@H]2CCCNC2)c(Cl)c1	42775282	BVNQKNYLFIGRBB-CYBMUJFWSA-N	281.827	4.158	0	40	CIAB	
FC(F)(F)c1ccc(Cl)c(-c2ccccc2)n1	47207423	QEQKDQYGZFGONC-UHFFFAOYSA-N	257.642	4.421	0	40	CIAB	
Cc1cc(C)cc(OCC(=O)NC(C)(C)CC(C)(C)C)c1	60622305	AHLZOPSSRGCJGY-UHFFFAOYSA-N	291.435	4.013	0	40	CIAB	
CN(C(=O)c1ccoc1)c1ccccc1Oc1ccccc1	62581058	SLYFYUFQHGNQSO-UHFFFAOYSA-N	293.322	4.349	0	40	CIAB	
CCOC(=O)/C=C/c1cc(C(F)(F)F)cc(Cl)c1F	83291627	XYHZSXBAACLFNN-ONEGZZNKSA-N	296.647	4.074	0	40	CIAB	
CCCN1c2c(C)cc(C=O)cc2[C@@H](C)CC1(C)C	223181875	OMDHOIANSQPWSM-ZDUSSCGKSA-N	259.393	4.310	0	40	CIAB	
Cc1ccc(C(=O)NCc2ccc(OC(C)C)cc2)c(C)c1	224761295	LVIPNDAINHOJAP-UHFFFAOYSA-N	297.398	4.021	0	40	CIAB	
Cc1ccnc(NC(=S)N[C@@H](C)c2ccc(C)cc2C)c1	225479140	XQXPCUABLVJMJP-AWEZNQCLSA-N	299.443	4.054	0	40	CIAB	
O=C(O)C1(c2ccc(-c3ccccc3)cc2)CCCC1	258436772	DOIKTHWIAKOOKC-UHFFFAOYSA-N	266.340	4.250	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccc3ccccc3c2)c1	54779	IOXWBQKQLRXZJG-UHFFFAOYSA-N	261.324	4.401	0	40	CIAB	
Cc1ccc(/N=c2\cc(C)[nH]c3ccc(C)cc23)cc1	77031	BNEVHZDJSBSDRX-UHFFFAOYSA-N	262.356	4.326	0	40	CIAB	
CCOC(=O)N1c2ccccc2C(C)=C[C@H](C)[C@H]1C	1639317	USEQSQVGPKPOHD-WCQYABFASA-N	259.349	4.091	0	40	CIAB	
CCOP(=O)(OCC)Oc1cccc2ccccc12	1719984	GTLTVBNVOHZJHA-UHFFFAOYSA-N	280.260	4.400	0	40	CIAB	
CCOc1ccccc1NC(=O)c1c(F)cccc1Cl	3472719	URNQHXPTIHLSDQ-UHFFFAOYSA-N	293.725	4.130	0	40	CIAB	
O[C@@H](CCc1cccc(Cl)c1)c1cccs1	4050855	LOJVZEAIZJCGHX-LBPRGKRZSA-N	252.766	4.068	0	40	CIAB	
CC[C@@H](Oc1ccccc1)c1nc2ccccc2n1C	4908432	IUZXWXSJLIYAMJ-MRXNPFEDSA-N	266.344	4.103	0	40	CIAB	
CC(C)(C)Nc1nc(-c2ccc(F)cc2)cs1	5156834	BWSKIORZPMFACT-UHFFFAOYSA-N	250.342	4.160	0	40	CIAB	
Cc1ccc(SCCC(=O)Nc2cccc(F)c2)cc1	15414935	VXLDLGWOWHLQQH-UHFFFAOYSA-N	289.375	4.255	0	40	CIAB	
CCOc1ccc(CNc2cccc(OCC)c2)cc1	19738389	VOCLXULNHYMEEQ-UHFFFAOYSA-N	271.360	4.096	0	40	CIAB	
Cc1ccc(CN[C@@H](C)CCc2ccco2)c(C)c1	20562017	XVVWGHIENIBZOS-HNNXBMFYSA-N	257.377	4.007	0	40	CIAB	
COc1ccccc1-c1cc(C(F)F)c2c(C)noc2n1	20605551	IZSYUUPJPDBOAK-UHFFFAOYSA-N	290.269	4.144	0	40	CIAB	
CSc1ccccc1NC(=O)c1cccc2cccnc12	25051528	JGLMUWSZEMJCCY-UHFFFAOYSA-N	294.379	4.209	0	40	CIAB	
CCCCN1C(=O)S/C(=C/c2ccccc2Cl)C1=O	35042191	WUAWQUVEMWURPO-FMIVXFBMSA-N	295.791	4.176	0	40	CIAB	
Cc1cc(C)cc(NCc2csc(-c3ccccn3)n2)c1	35054572	ONSGBUFDWYIIDP-UHFFFAOYSA-N	295.411	4.434	0	40	CIAB	
Cc1ccc2c(c1)[nH]c(=S)n2CCOc1ccccc1	42897239	QUNADYNVDIDTNP-UHFFFAOYSA-N	284.384	4.086	0	40	CIAB	in-vitro
Cc1ccc2cc(/C=C/C(=O)NC3CCCCC3)oc2c1	67339758	YMXJWLPELOJEPT-MDZDMXLPSA-N	283.371	4.203	0	40	CIAB	
Cc1ccc(F)cc1NC(=S)Nc1cc(F)ccc1C	71761602	VODNTUAOSMUATM-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CCN(CC)c1ncccc1[C@@H]1CCCCN1CC(C)C	72212918	YYFGENYZKFURPR-KRWDZBQOSA-N	289.467	4.111	0	40	CIAB	
COc1cc(C(=O)c2ccc(C(C)(C)C)cc2)ccc1F	89064204	VVCZRFCXCJKYDC-UHFFFAOYSA-N	286.346	4.363	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1	95916588	SAURMCIEKXWTFP-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CC(C)c1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	100473784	QZBXORJMNFUQQM-XNRPHZJLSA-N	257.377	4.185	0	40	CIAB	
O=C(NC[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1cccc2ccccc12	100927917	QWJTUFVWFHAPLC-FVQBIDKESA-N	294.398	4.398	0	40	CIAB	
CCC[C@H](C)NC(=S)Nc1ccc(C(F)(F)F)cc1	225382234	APRRIOXBNTZLFG-VIFPVBQESA-N	290.354	4.180	0	40	CIAB	
S=c1[nH]c2c(s1)[C@@H]1c3ccccc3OC[C@@H]1CS2	103541	CQEDRLWGEKTFRY-XCBNKYQSSA-N	293.438	4.052	0	40	CIAB	
C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(C(F)(F)F)cc1	2644646	QVNQIDYSTHXUEK-GWCFXTLKSA-N	285.309	4.014	0	40	CIAB	
CCC(=O)Nc1ccc(Oc2ccc(C)cc2)cc1	3422871	SHAIPELELZMWPO-UHFFFAOYSA-N	255.317	4.136	0	40	CIAB	
CC(C)OP(=O)(OC(C)C)[C@H](O)/C=C/c1ccccc1	4823098	VFWCXGDEUUNKEQ-NKSUMMKUSA-N	298.319	4.061	0	40	CIAB	
CCc1nc2ccc(C(=O)Nc3cccc(C)c3)cc2s1	5674516	SAEKHOKMKLJBPB-UHFFFAOYSA-N	296.395	4.419	0	40	CIAB	
Cc1cccc2c1[C@H]1[C@H](C)c3ccccc3C(=O)[C@@H]1CC2=O	5742909	SATOUVLUQQHSBN-FXHACXQTSA-N	290.362	4.281	0	40	CIAB	
Cc1cc(NCc2cccs2)ccc1Br	7278189	DQRWXIOVTVADSK-UHFFFAOYSA-N	282.206	4.431	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)c1	8496173	CXZBWMZEGCKLRK-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
Oc1cccc(Oc2c(Cl)c(F)nc(F)c2Cl)c1	13693718	CQNLVLAWCZAHFV-UHFFFAOYSA-N	292.068	4.165	0	40	CIAB	
CCNC(=O)N(c1ccccc1)c1cccc(Cl)c1	16681682	VGYUMDJQDAAZLI-UHFFFAOYSA-N	274.751	4.208	0	40	CIAB	
CCOc1ccc2nc(COc3cc(C)cc(C)c3)[nH]c2c1	16903840	STXSMJLTLQAWLC-UHFFFAOYSA-N	296.370	4.157	0	40	CIAB	
Cc1cc([C@@H]2CCCCCN2Cc2ccccc2F)on1	19120310	HMGKRVZJTZNNHZ-INIZCTEOSA-N	288.366	4.239	0	40	CIAB	
CC(=O)N1N=C(c2cccc(Cl)c2)C[C@H]1c1ccccc1	28525071	ZBUCZGHIOYWIFJ-KRWDZBQOSA-N	298.773	4.038	0	40	CIAB	
CC[C@@H](NC(=O)CCNc1ccccc1)c1ccc(C)cc1	40069635	ADBDBNXQZDAASJ-GOSISDBHSA-N	296.414	4.065	0	40	CIAB	
COc1ccc2cc(C(=O)Cc3ccccc3)ccc2c1	49955635	IYHPGMVGBHSZFM-UHFFFAOYSA-N	276.335	4.274	0	40	CIAB	
CCc1ccccc1NC(=S)N(C)c1ccccc1	72332198	PTRKFKDMPCFBDP-UHFFFAOYSA-N	270.401	4.082	0	40	CIAB	
FC(F)(F)SCCCNCc1cccc(Cl)c1	95918359	PHFYWQUCPRMWKK-UHFFFAOYSA-N	283.746	4.073	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)c1[nH]nc(-c3ccccc3)c12	100858618	DDZXRIWFNGLHBP-SJCJKPOMSA-N	252.361	4.252	0	40	CIAB	
FC(F)c1cc(Br)cc(C(F)(F)F)c1	112731818	GJQUPCZOIWIUSG-UHFFFAOYSA-N	275.014	4.406	0	40	CIAB	
Cc1csc(-c2csc(Nc3cccnc3)n2)c1	211137155	IMXLONKIFCREOD-UHFFFAOYSA-N	273.386	4.319	0	40	CIAB	
Cc1cc(C)c([C@@H](C)NC(=O)c2ccccc2F)cc1C	223400852	OBMBICXLMFRDSW-CQSZACIVSA-N	285.362	4.242	0	40	CIAB	
CCCOC(C)(C)C(=O)Nc1ccc(O[C@H](C)CC)cc1	225726430	LECQRKSUXWXFHB-CYBMUJFWSA-N	293.407	4.008	0	40	CIAB	
CC(C)C[C@H](N)C1(c2ccc(Br)cc2)CCC1	260171845	RUAZTACNZLJUNA-AWEZNQCLSA-N	296.252	4.244	0	40	CIAB	
CCCC(=O)Nc1ccc(Oc2ccccc2OC)cc1	7747	NRUBIXKLDJOQAI-UHFFFAOYSA-N	285.343	4.226	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@@H](C)Sc2ccccc2)c1	379691	QKELTWRUQLRADJ-CQSZACIVSA-N	285.412	4.423	0	40	CIAB	
Cc1ccc(-c2n[nH]c(=S)n2C2CCCCC2)cc1	1241576	HGVMNKOYSRHZSD-UHFFFAOYSA-N	273.405	4.421	0	40	CIAB	
FC(F)(F)c1cnc(Sc2ccccn2)c(Cl)c1	2543583	VKXJQLSDHHWOMB-UHFFFAOYSA-N	290.697	4.300	0	40	CIAB	
O=C(Nc1cccc(C(=O)C2CC2)c1)OCc1ccccc1	2599146	BKFBWJSPQCDJQA-UHFFFAOYSA-N	295.338	4.028	0	40	CIAB	
O=C(NC1CCCCCCC1)c1ccccc1Cl	3093815	DALGVBRJXVKVSD-UHFFFAOYSA-N	265.784	4.183	0	40	CIAB	
CCN(C(=O)c1ccccc1)c1nc2c(C)cccc2s1	3421040	LICUTPJPDCAMMQ-UHFFFAOYSA-N	296.395	4.271	0	40	CIAB	
Nc1ccc2c(c1)C1c3ccccc3C2c2ccccc21	4859573	OQHQEAWJHGJETN-UHFFFAOYSA-N	269.347	4.256	0	40	CIAB	
COC1=CCC2=C(C1)[C@]1(C)CCC[C@@](C)(CO)[C@H]1CC2	5104822	HZISAJKZLQVPKZ-SQNIBIBYSA-N	276.420	4.206	0	40	CIAB	
COc1ccc(CSc2nc3cc(C)ccc3[nH]2)cc1	5728661	PWBGPWKCWXESKQ-UHFFFAOYSA-N	284.384	4.172	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(-c3nccs3)cc2)cc1	7684115	JZNHCAXBGNVYQT-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
CC(C)Oc1ccc(C(=O)NCCC2=CCCCC2)cc1	8570316	SMOSJVALYRJNKP-UHFFFAOYSA-N	287.403	4.094	0	40	CIAB	
Cc1ccc(-c2noc(-c3ccc(OC(C)C)cc3)n2)cc1	8570368	CIKJHVKLSKNDQN-UHFFFAOYSA-N	294.354	4.499	0	40	CIAB	
CCCOc1ccccc1C(=O)Nc1cccc(Cl)c1	14036460	NEUIKMKUQALXKY-UHFFFAOYSA-N	289.762	4.381	0	40	CIAB	
CCn1ncc2c(C(F)F)cc(-c3cccs3)nc21	20603641	ODMMKCUQIZWCEI-UHFFFAOYSA-N	279.315	4.117	0	40	CIAB	
Cc1cc(-c2cccc(-c3ccn(CC4CC4)n3)c2)ccn1	20859218	DKCHATYWROMJSX-UHFFFAOYSA-N	289.382	4.331	0	40	CIAB	
CCOC(=O)/C(F)=C(\F)c1cccc2ccccc12	26897077	WYTGCBKHFVEMCA-BUHFOSPRSA-N	262.255	4.011	0	40	CIAB	
CN(CC1CCCCC1)C(=O)CCc1c[nH]c2ccccc12	29289491	XWMNQZSREMDQBL-UHFFFAOYSA-N	298.430	4.139	0	40	CIAB	
C[C@H](Cc1cccc(C(F)(F)F)c1)NCc1ccccc1	33829088	FSLXHGVLOIOQJK-CYBMUJFWSA-N	293.332	4.426	0	40	CIAB	
Cc1cccc([C@H](O)c2ccccc2Br)c1C	53329173	MRECBCNUEJVECY-HNNXBMFYSA-N	291.188	4.148	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)/C=C\c1ccccc1)C2	59415391	ACTRLDZRLKIJEH-WRYAVEICSA-N	284.399	4.458	0	40	CIAB	
CC[C@H](C)Nc1ccc([C@H]2CCCCN2C(C)C)cn1	72213542	VYSSJYMMUBITHO-GOEBONIOSA-N	275.440	4.227	0	40	CIAB	
Cc1cc(SC(C)(C)C)cnc1NC(C)(C)C	72222940	PLECEJHHPYFYTL-UHFFFAOYSA-N	252.427	4.491	0	40	CIAB	
Clc1nc(Cl)c2sc3ccccc3c2n1	73737844	BSWVSKQCYPFXJF-UHFFFAOYSA-N	255.129	4.151	0	40	CIAB	
Cc1ccc(C(=O)C(F)(F)F)cc1OCCC(C)C	95732831	ZXSHGHSCTRAFPP-UHFFFAOYSA-N	274.282	4.165	0	40	CIAB	
OCc1cccc(Nc2c(Cl)cccc2Cl)c1	98175220	ZGBBOIXTTLYFET-UHFFFAOYSA-N	268.143	4.229	0	40	CIAB	
O=C(c1cccc(Cl)c1)c1c[nH]c2ccc(F)cc12	111683245	YFOHDLJJXQAWKN-UHFFFAOYSA-N	273.694	4.191	0	40	CIAB	
COc1cc2c(cc1C=O)[C@H](C)CC(C)(C)N2C(C)C	223181505	HTPBKBRKTPOYAS-GFCCVEGCSA-N	275.392	4.008	0	40	CIAB	
CCCCC(=O)Nc1c(C)nc(Oc2ccccc2)nc1C	224339904	VWKWEMUPNATGBD-UHFFFAOYSA-N	299.374	4.014	0	40	CIAB	
CNc1ccc2nc(-c3ccc(C)cc3Cl)oc2c1	226271673	JALKGCMWLPIBCF-UHFFFAOYSA-N	272.735	4.498	0	40	CIAB	
FC(F)(F)c1ccc(NCC2(c3ccccc3)CC2)nc1	514486761	BGMOEXWPZYZRLD-UHFFFAOYSA-N	292.304	4.244	0	40	CIAB	
Brc1ccc(COc2ccccc2)cc1	134010	KZVLWVAXLYUCLW-UHFFFAOYSA-N	263.134	4.028	0	40	CIAB	
Cc1ccc(O[C@@H](C)C(=O)Nc2cc(C)ccc2C)c(C)c1	364884	ZTUJKQHEIYVKIN-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
Cc1sc2ncnc(N[C@H]3CCCC[C@@H]3C)c2c1C	411194	CHWGGICSJSJVAT-CABZTGNLSA-N	275.421	4.299	0	40	CIAB	
CC1(C)C[C@H]2C[C@](C)(CN2c2ncnc3ccccc23)C1	1126976	QWBIZNDBLRAIKV-UGSOOPFHSA-N	281.403	4.035	0	40	CIAB	
Fc1ccc(C2(c3ccc(F)cc3)CCCO2)cc1	2022288	YWMMTVPVYNHPTG-UHFFFAOYSA-N	260.283	4.019	0	40	CIAB	
COc1cccc(CCC(=O)c2ccc(C)c(C)c2)c1	2516515	IWYZOBDFIFMMQE-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cc1nc2ccc(NC(=O)c3sccc3C)cc2s1	2628007	WGCCUIYJUFSROV-UHFFFAOYSA-N	288.397	4.227	0	40	CIAB	
CCc1nc2c(c3c1[nH]c1ccccc13)C(=O)CC(C)(C)C2	5688547	JGHFGQHLHDJTGH-UHFFFAOYSA-N	292.382	4.434	0	40	CIAB	
CCCNCc1ccccc1OCc1ccc(Cl)cc1	6324164	FCHXSYFHBNDOSP-UHFFFAOYSA-N	289.806	4.419	0	40	CIAB	
C[C@H]1CCCC[C@@H]1NC(=S)Nc1ccc(Cl)cc1	6795655	DNSKFXRZTNKOMW-GWCFXTLKSA-N	282.840	4.205	0	40	CIAB	
C(=C/c1ccccc1)\CSc1nnc(-c2cccs2)[nH]1	8230914	XSBDPNZIBANZGS-XBXARRHUSA-N	299.424	4.339	0	40	CIAB	
c1ccc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)nc1	13127639	ZMZZAQWHHFSQPH-IBGZPJMESA-N	298.349	4.071	0	40	CIAB	
O=C(O)[C@@H](Oc1cccc2ccccc12)c1ccccc1	19669915	QRUFVLNJNKLSKH-KRWDZBQOSA-N	278.307	4.045	0	40	CIAB	
Cc1cc(C)cc(O[C@@H](C)c2nc3ccc(F)cc3[nH]2)c1	21658854	VDAXDFYKUSESPB-LBPRGKRZSA-N	284.334	4.459	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)c1ccc(F)c(F)c1	22567987	VSTFMSUNWHWAJC-UHFFFAOYSA-N	289.325	4.342	0	40	CIAB	
Cc1cc(Cl)cc2c1OCN(Cc1ccccc1)C2	31628775	KOGSMVTZKFIGLA-UHFFFAOYSA-N	273.763	4.001	0	40	CIAB	
c1ccc(-c2ccccc2OCC[C@H]2CCCNC2)cc1	42772416	TVVWCKRBWVVXFN-MRXNPFEDSA-N	281.399	4.122	0	40	CIAB	
CCOC(=O)c1ccc(OCc2ccccc2)c(Cl)c1	44200461	UXTAUKWVPKMROI-UHFFFAOYSA-N	290.746	4.096	0	40	CIAB	
COC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2C)o1	45954232	OUUIBCZIVUBDFF-VMPITWQZSA-N	276.719	4.095	0	40	CIAB	
CC(C)C(=O)N[C@H](CC(C)(C)C)c1ccc(F)cc1	48326179	MZLHEQNVZVEDGM-CQSZACIVSA-N	265.372	4.075	0	40	CIAB	
Nc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1	57340127	VPVIGKIYCQBPMU-UHFFFAOYSA-N	288.350	4.188	0	40	CIAB	
C[C@H]1Cc2ccccc2N1Cc1cc(Cl)nc(Cl)c1	58418914	DZONZSJEMYXAKD-JTQLQIEISA-N	293.197	4.340	0	40	CIAB	
FC(F)(F)c1ccnc(N(CC2CCCCC2)C2CC2)n1	59402396	SERXGAXYKNGWKJ-UHFFFAOYSA-N	299.340	4.045	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(Cl)cc2N)cc1Cl	63020995	ZGPWLZIWOCMXFJ-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Cc1cccc(-c2cc(-c3cccc(Cl)c3)nc(N)n2)c1	71977605	RKQSBGICWXYLFL-UHFFFAOYSA-N	295.773	4.355	0	40	CIAB	
Clc1cccc2onc(NCc3ccccc3)c12	72209005	YFGZWLQPQINSTD-UHFFFAOYSA-N	258.708	4.093	0	40	CIAB	
CCCCN1CCC[C@H]1c1ccc(N2CCCCC2)nc1	72216048	IHFADALXACMOCC-KRWDZBQOSA-N	287.451	4.009	0	40	CIAB	
COc1ccc(-c2nc3cc(Cl)cc(C)c3[nH]2)cc1	73633916	ZZGSUPBAWLFXFV-UHFFFAOYSA-N	272.735	4.200	0	40	CIAB	
OCCCCCCNc1ccccc1Cc1ccccc1	84541423	LDYFQCIQJOGEEI-UHFFFAOYSA-N	283.415	4.242	0	40	CIAB	
CC[C@H](C)N(C(=O)c1cc(C)c(C)s1)[C@H](C)CC	95997606	PCUZXLRENUXBKB-TXEJJXNPSA-N	267.438	4.404	0	40	CIAB	
Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1	216919396	GJMJLCMTVTYYFT-UHFFFAOYSA-N	278.142	4.119	0	40	CIAB	
CC[C@@H](C)C(=O)c1ccc(Br)c(Cl)c1	229250544	ZQDVRNFFKCOWET-SSDOTTSWSA-N	275.573	4.331	0	40	CIAB	
CCN1C(=O)C[C@H](c2ccccc2)Sc2ccccc21	253102	PCHQDTIWTNSAFB-MRXNPFEDSA-N	283.396	4.277	0	40	CIAB	
COc1ccc(-n2c(C)cc(C)c(C(C)=O)c2=S)cc1	344316	BBHARKCSQVBPOT-UHFFFAOYSA-N	287.384	4.035	0	40	CIAB	
OCc1cccc(OCc2ccc(Cl)cc2Cl)c1	575328	GTRFQSISKVIODB-UHFFFAOYSA-N	283.154	4.065	0	40	CIAB	
C[C@@]12C[C@@H](Sc3ccccc3N1)c1ccccc1O2	1622818	BQTQFFNTULIAGG-HZPDHXFCSA-N	269.369	4.444	0	40	CIAB	
CC[C@H](C)N(C(=O)c1ccccc1)c1ccccc1	2032072	KOHFMTSFVNAPPT-AWEZNQCLSA-N	253.345	4.132	0	40	CIAB	
COC(=O)c1cccc(/C=C/C=C/c2ccccc2)c1	2077609	RCCLNIHOXJSNKH-YOYBCKCWSA-N	264.324	4.200	0	40	CIAB	
CCOc1ccc2c(C)c(-c3ccccc3)c(=O)oc2c1	2585338	GTYTXYQEKZVNMO-UHFFFAOYSA-N	280.323	4.167	0	40	CIAB	biogenic
Cc1cccc(NC(=O)c2ccc(Br)cc2)c1	3196237	MRYWJNCVXBZMKZ-UHFFFAOYSA-N	290.160	4.010	0	40	CIAB	
COc1ccccc1C(=O)CSc1ccccc1Cl	3265011	TYRUVSOJCQSSAP-UHFFFAOYSA-N	292.787	4.324	0	40	CIAB	
Cc1cccc(O[C@@H](C)C(=O)Nc2cc(C)ccc2C)c1	3524052	BFMIPHIZHQMCJL-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
CCCCc1ccc(NC(=O)Cc2cccc(OC)c2)cc1	3611166	WWCGVSAMELJVSV-UHFFFAOYSA-N	297.398	4.219	0	40	CIAB	
Cc1ccc(CSc2ccc(-c3ccncc3)nn2)cc1	4391874	INXYCVLDDUIOLC-UHFFFAOYSA-N	293.395	4.139	0	40	CIAB	
CCc1ccc(CN(CC)Cc2ccccc2)cc1	4591132	OYSNGQHWAAZDRL-UHFFFAOYSA-N	253.389	4.271	0	40	CIAB	
O=C(NCc1ccc(Cl)cc1)Nc1c[nH]c2ccccc12	5299893	AHEYFCPNQQVXNB-UHFFFAOYSA-N	299.761	4.143	0	40	CIAB	
C[C@@H]1CCCC[C@H]1NC(=O)C1(c2ccccc2)CCCC1	6468184	RQQBNEAXIOBZGD-NVXWUHKLSA-N	285.431	4.193	0	40	CIAB	
Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)cc1	6814606	BQIWHSUPAFQLRR-UHFFFAOYSA-N	294.398	4.407	0	40	CIAB	
CCCCNc1nc2ccccc2c2c1ncn2CC(C)C	13215507	QNEILFXRUKWDEH-UHFFFAOYSA-N	296.418	4.453	0	40	CIAB	
C[C@@H](NC(=O)Cc1ccccc1)c1ccc(C(C)(C)C)cc1	13674272	ZEKHBFCLKYYXMO-OAHLLOKOSA-N	295.426	4.404	0	40	CIAB	
C[C@H](Sc1nnc(-c2ccc[nH]2)o1)c1ccc(F)cc1	14108812	XHXLHWBHMFYPDJ-VIFPVBQESA-N	289.335	4.057	0	40	CIAB	
CC(=O)C[C@@H](c1ccccc1)c1ccccc1[C@H](C)N(C)C	17174573	OJRSDRGLDWIRSG-JXFKEZNVSA-N	295.426	4.420	0	40	CIAB	
CNc1nc(-c2cc(Cl)sc2Cl)cs1	20673065	NFAWPRSLLYWOJI-UHFFFAOYSA-N	265.190	4.220	0	40	CIAB	
CCOc1ccccc1Nc1nnc(SC(C)C)s1	20819142	WBRYYBXRIVSUEK-UHFFFAOYSA-N	295.433	4.181	0	40	CIAB	
Cc1ccc(-c2n[nH]c3c2cnc2ccc(C)cc23)cc1	21633692	GNGOWKGMRVNKNP-UHFFFAOYSA-N	273.339	4.395	0	40	CIAB	
Cc1ccc(-c2cc(C(=O)Nc3ccccc3F)no2)cc1	27581418	DGOLMDZUHIUMKB-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
CCOc1ccccc1NC(=O)c1cc2cc(C)ccc2[nH]1	29223321	WKSVYHVDQSFAQC-UHFFFAOYSA-N	294.354	4.127	0	40	CIAB	
CCc1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1	39897738	YXUXVTFZBBVYAQ-UHFFFAOYSA-N	279.383	4.380	0	40	CIAB	
CCCCCNC(=O)[C@@H](CC)Oc1cccc2ccccc12	44843924	PFRWGKMHZLXSFV-QGZVFWFLSA-N	299.414	4.304	0	40	CIAB	
CSc1ccc(NC(=O)N[C@H]2CCCC[C@H]2C)cc1	48475894	VTNHXGIUXUCIKH-RISCZKNCSA-N	278.421	4.109	0	40	CIAB	
CCC[C@H](C)C(=O)c1ccc2cc(OC)ccc2c1	49955641	VMNGYNFSQKTXRX-LBPRGKRZSA-N	256.345	4.467	0	40	CIAB	
COc1ccccc1[C@@H]1CCCCN1C(=O)c1ccccc1	72221495	QRFQAGDDEGQWOT-KRWDZBQOSA-N	295.382	4.063	0	40	CIAB	
CCCN(CCC)c1ncc([C@H](O)c2ccccc2)cc1C	72222252	YMQCJUAVNVHXQA-GOSISDBHSA-N	298.430	4.098	0	40	CIAB	
Cc1cc(Cl)ccc1OC(Cl)(Cl)Cl	95215403	OZFZTQRUSPMDAA-UHFFFAOYSA-N	259.947	4.355	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1)c1c[nH]c2ccc(F)cc12	111683191	WCKLHNXQOWFBCK-UHFFFAOYSA-N	287.721	4.386	0	40	CIAB	
Cc1cccc2cc(C(=O)N[C@H](C)c3ccccc3)oc12	148079132	FLTSVLGDNWAQQA-CYBMUJFWSA-N	279.339	4.232	0	40	CIAB	
Cc1ccc(CN(C)C(=O)c2ccc(Cl)cc2F)cc1	224883885	HNBCAQFLOMHESZ-UHFFFAOYSA-N	291.753	4.060	0	40	CIAB	
Clc1ccc(-c2nc(-c3ccccn3)no2)c(Cl)c1	85372	WBMHQMQALJDGHI-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
O=C(CCCc1ccccc1)Nc1cc(Cl)ccc1O	365350	XQQYZEXBGDCCEP-UHFFFAOYSA-N	289.762	4.007	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1	578011	KRZJEEIBZRZTPX-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
C[C@@H]1C[C@@H](C)OC(c2ccc(Cl)cc2Cl)O1	1583859	KQZRSXYYNRYSLL-HTQZYQBOSA-N	261.148	4.206	0	40	CIAB	
CCN(CC)CCCC(O)(c1ccccc1)c1ccccc1	1593584	QVKBPWDAIFKJEG-UHFFFAOYSA-N	297.442	4.045	0	40	CIAB	
Cc1cc(OC(=O)Nc2ccccc2)ccc1Cl	1732159	MVKNCYIMYQTRHZ-UHFFFAOYSA-N	261.708	4.259	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1ccccc1Cl	1750487	YEVNNKOCSKIAHK-LBPRGKRZSA-N	267.800	4.286	0	40	CIAB	
C[C@H](N)[C@H](Cc1ccccc1)c1ccc(Cl)cc1	1848516	BJVISMPDLLIJQS-LRDDRELGSA-N	259.780	4.014	0	40	CIAB	
CC(C)Cc1ccc([C@H](C)C(=O)NCc2ccccc2)cc1	2101079	QQLPOACSDWBZPR-INIZCTEOSA-N	295.426	4.305	0	40	CIAB	biogenic
CC1=CC(C)(C)Nc2ccc(OC(=O)C(C)(C)C)cc21	4048113	VRWUBYRIUQFTOQ-UHFFFAOYSA-N	273.376	4.246	0	40	CIAB	
Clc1cc(Cl)cc(NCc2ccc3c(c2)OCO3)c1	4897400	MZANBXSAOSGJOF-UHFFFAOYSA-N	296.153	4.334	0	40	CIAB	
Clc1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1	5286463	QFPIHZIHVZODQB-UHFFFAOYSA-N	266.731	4.301	0	40	CIAB	
CCCCc1ccc(NC(=O)COc2ccc(C)cc2)cc1	5310356	YXBCEEYKBRUFBW-UHFFFAOYSA-N	297.398	4.355	0	40	CIAB	
O=C1Cc2cc(-c3csc(-c4ccsc4)n3)ccc2N1	8102722	FPHUMOKIHBYPKC-UHFFFAOYSA-N	298.392	4.033	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2ccc(F)c(F)c2)cc1	8304105	KXEQTIFQLIKELJ-UHFFFAOYSA-N	289.325	4.099	0	40	CIAB	
Fc1ccc([C@@H]2Nc3ccccc3[C@@H]3OCC[C@H]23)cc1	9331090	VYXWNIZYJSGXNA-PVAVHDDUSA-N	269.319	4.070	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2cccc(Cl)c2)cc1	10362684	GIYCBSLZJVRGTP-UHFFFAOYSA-N	287.790	4.474	0	40	CIAB	
C[C@@H]1CCCN(C(=O)/C(=C/c2ccco2)c2ccccc2)C1	10541071	FBATWONLZCTJBT-COYFKBPASA-N	295.382	4.079	0	40	CIAB	
C[C@@H]1CCc2cccc3c2N1c1nc2ccccc2nc1O3	12417864	LOHKDFPAVXLCHE-LLVKDONJSA-N	289.338	4.208	0	40	CIAB	
Cc1ccc(NC(=O)N[C@@H](C)CCCC(C)C)cc1F	13320190	WJTDSYSPQMUOCM-ZDUSSCGKSA-N	280.387	4.470	0	40	CIAB	
CCc1ccc(C(=O)CCC(=O)Nc2ccc(C)cc2)cc1	14244063	LSJFXIJMHLQYID-UHFFFAOYSA-N	295.382	4.159	0	40	CIAB	
CCC[C@H](C)COc1ccc(C(F)(F)F)cc1N	14629459	ZTDDQPIEOHKFOD-VIFPVBQESA-N	261.287	4.103	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=O)Cc1ccccc1Cl	23524650	UTDILMVXJMDBIS-CYBMUJFWSA-N	287.790	4.068	0	40	CIAB	
c1cnn(-c2ccc(CNC3CCCCCCC3)cc2)c1	35018667	ZAYJRLMTWCRLLO-UHFFFAOYSA-N	283.419	4.075	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(Br)cc2)c(C)c1	36941030	HMAPDFMKWVYLKS-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
Cc1cc(C(C)(C)C)ccc1OCC[C@H]1CCCCN1	36970065	JHGMWLFTSRSMTD-MRXNPFEDSA-N	275.436	4.204	0	40	CIAB	
O=C(c1ccc(Cl)c(F)c1)c1ccccc1Cl	43210062	LPOOTJHIHBDYEZ-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
CC1=CC=C/C(=C2/Nc3ccc(F)cc3N2C(C)C)C1=N	52124956	RVJMGNYNVOBIAR-PRYCOQAESA-N	283.350	4.213	0	40	CIAB	
CCn1c(S[C@@H](C)c2ccc(F)cc2)nnc1C1CC1	58014339	ZQMSYUISBPJLIU-JTQLQIEISA-N	291.395	4.168	0	40	CIAB	
CCc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1	70461512	PRRWMSXITDUCNJ-UHFFFAOYSA-N	250.345	4.409	0	40	CIAB	
CCCCN1CCCC[C@H]1c1cccnc1OC(C)C	72211984	QKJVEGGCSKISCN-INIZCTEOSA-N	276.424	4.196	0	40	CIAB	
Cc1ccc(Oc2ccc(C(=O)N3CCCCC3)o2)cc1	72260114	SCQCTCPNGFQBJW-UHFFFAOYSA-N	285.343	4.006	0	40	CIAB	
O=Cc1ccc2nc(-c3ccccc3Cl)sc2c1	73740338	HGSXONJFDCMCDF-UHFFFAOYSA-N	273.744	4.429	0	40	CIAB	
CCCN(CCC)c1cccc(Br)c1	95915504	OCUQFEDQKVJVSV-UHFFFAOYSA-N	256.187	4.076	0	40	CIAB	
COc1ccc2cc(CNc3ncc(C)s3)ccc2c1	95990253	YOQDOIMWNLTEQH-UHFFFAOYSA-N	284.384	4.225	0	40	CIAB	
COc1ccc([C@@H]2C(=O)[C@@H](C)SC23CCCCC3)cc1	96191576	LBZHVBMJKXRICI-IUODEOHRSA-N	290.428	4.186	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1Cl)[C@H]1C[C@H]2CC[C@H]1C2	102591246	GJVHXDACZLZVES-QXEWZRGKSA-N	284.186	4.368	0	40	CIAB	
CCCCc1ccc(Nc2ccc(N)cc2C(=O)O)cc1	109770467	PYEZVXBQPHGBGR-UHFFFAOYSA-N	284.359	4.053	0	40	CIAB	
CC(C)Oc1ccccc1C(=O)N1CCCc2ccccc21	219737366	ZFSFKBFPAALYGD-UHFFFAOYSA-N	295.382	4.067	0	40	CIAB	
CCC[C@@H](C)C(=O)c1ccc(Br)c(OC)c1	309237277	JSJRQNMZARPTOP-SECBINFHSA-N	285.181	4.077	0	40	CIAB	
Cc1ccc(SCC(=O)Nc2cccc(Cl)c2)cc1	41838	ATBDEKGRCDOJDK-UHFFFAOYSA-N	291.803	4.379	0	40	CIAB	
CCSc1nc2ccccc2n1C(=O)Oc1ccccc1	88271	RPBVJCLGQZERQH-UHFFFAOYSA-N	298.367	4.195	0	40	CIAB	
Cc1ccc(CSc2nnc(-c3ccccc3)o2)cc1	115472	VJNZFSCJAMPOJF-UHFFFAOYSA-N	282.368	4.337	0	40	CIAB	
O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCCCC1	1405575	LRKFJVBHPVVREI-UHFFFAOYSA-N	297.423	4.140	0	40	CIAB	
CC(C)=C[C@H]1[C@@H](COC(=O)c2ccccc2)C1(C)C	1663792	RODHYXMEDSEMEX-LSDHHAIUSA-N	258.361	4.082	0	40	CIAB	
O=C(Cc1ccccc1)C[C@@H](c1ccco1)N1CCCCC1	3845170	MBHWZWUFOCJSHN-SFHVURJKSA-N	297.398	4.009	0	40	CIAB	biogenic
CCC(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1	4278872	YDSYDDHIMNZVJQ-UHFFFAOYSA-N	286.400	4.037	0	40	CIAB	
Cc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1	4745386	OAAYMOQVJRKBQE-UHFFFAOYSA-N	269.388	4.150	0	40	CIAB	
C[C@@H](CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1	5675625	CIGWWZJQVBZWDE-JTQLQIEISA-N	293.288	4.236	0	40	CIAB	
COc1ccc(Cc2nc3ccccc3n2CC(C)C)cc1	6608835	JOLBOACXGARQKQ-UHFFFAOYSA-N	294.398	4.292	0	40	CIAB	
O=C(Nc1ccccc1F)O[C@H]1CCCc2ccccc21	6882335	QEEXLOPOPWOQCS-INIZCTEOSA-N	285.318	4.452	0	40	CIAB	
Cc1ccc(NC(=O)c2c(C)noc2C(C)C)c(Cl)c1	7277493	DVODGKADEMTQPT-UHFFFAOYSA-N	292.766	4.321	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1ccc2[nH]ccc2c1	9184562	POZRCCHFKPVJOR-CYBMUJFWSA-N	272.392	4.114	0	40	CIAB	
O=C(N[C@H](c1ccccc1)C1CC1)c1cccc(Cl)c1	11202085	RZUARRWXBXTEDH-MRXNPFEDSA-N	285.774	4.221	0	40	CIAB	
Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)n(C(C)C)n1	11695181	HWEUAMMJJHRWEA-UHFFFAOYSA-N	299.418	4.322	0	40	CIAB	
Cc1ccc(NC(=O)c2ccccc2OC(C)C)c(C)c1	20289645	XNZFRKIBSJUCSO-UHFFFAOYSA-N	283.371	4.343	0	40	CIAB	
CCCCOCN(CCc1ccccc1)COCCCC	31749965	HHDDVELQNCYEBL-UHFFFAOYSA-N	293.451	4.080	0	40	CIAB	
CCCSCC(=O)c1ccc(Cl)cc1Cl	36180026	PXUVBIIDMWTAIZ-UHFFFAOYSA-N	263.189	4.319	0	40	CIAB	
Clc1ccc(C2(CNC3CC3)CCC2)cc1Cl	53739099	WJJLRLFEVRBLQB-UHFFFAOYSA-N	270.203	4.167	0	40	CIAB	
CC(C)CN(C(=O)Nc1cccc2c1CCCC2)C1CC1	58177917	WMTYFPZUOQIMIH-UHFFFAOYSA-N	286.419	4.218	0	40	CIAB	
C(/C=C/c1ccnc(N2CCCCC2)n1)=C\c1ccccc1	70666505	BLJSPNJMWJKZMN-YDWXAUTNSA-N	291.398	4.194	0	40	CIAB	biogenic
Cc1ccc([C@@H](O)c2[nH]c3ccc(C)cc3c2C)cc1	72434033	OPMMGHXYXGFRLP-GOSISDBHSA-N	265.356	4.175	0	40	CIAB	
O=C(Nc1cccnc1)N1CCCCC[C@H]1c1ccccc1	77678427	DYQUYJMXBTVAMJ-KRWDZBQOSA-N	295.386	4.231	0	40	CIAB	
CC(C)=C[C@H]1[C@@H](C(=O)NCc2cc3ccccc3[nH]2)C1(C)C	84671016	LRQBTPVLXKUXGS-RDJZCZTQSA-N	296.414	4.023	0	40	CIAB	
O[C@@H](c1ccccc1)c1ccc2c(c1)Cc1ccccc1-2	201171989	UYPLADHILRHOLU-FQEVSTJZSA-N	272.347	4.340	0	40	CIAB	
CCCN(CCCC(=O)O)c1ccc(Cl)cc1Cl	224994576	YAZNFTQBPHRMMU-UHFFFAOYSA-N	290.190	4.075	0	40	CIAB	
Cc1cc(C)c(C(=O)NC(C(C)C)C(C)C)cc1C	225640653	YSXJPZNKSKDWJN-UHFFFAOYSA-N	261.409	4.022	0	40	CIAB	
COc1ccc2c(c1)CCc1ccc(Cl)cc1N2	228973901	XEGDHZAANWADTA-UHFFFAOYSA-N	259.736	4.191	0	40	CIAB	
O=C(c1cc(Cl)cc(F)c1Cl)C(F)(F)Cl	379812259	ARSHGFDWJJYROO-UHFFFAOYSA-N	277.456	4.147	0	40	CIAB	
COC(=O)c1ccc(C(=O)C[C@@H](C)CC(C)(C)C)c(C)c1	575362350	ICPUMXHIFDWJJY-GFCCVEGCSA-N	290.403	4.427	0	40	CIAB	
CC(C)c1ccccc1OCC(=O)N[C@@H](C)c1ccccc1	133480	ZVUAGRPKTPJYLG-HNNXBMFYSA-N	297.398	4.066	0	40	CIAB	
CCn1c(Nc2cccc(Cl)c2)nc2ccccc21	513584	JSGLYOKYIVDPAB-UHFFFAOYSA-N	271.751	4.453	0	40	CIAB	
CCOC(=O)c1cc(C)nc2c(Cl)cc(Cl)cc12	1706668	RRVKGQGCOQRBDM-UHFFFAOYSA-N	284.142	4.027	0	40	CIAB	
COC(=O)c1cc(C)c2sc3ccccc3c2c1C	1712150	UEHUJZVDGURAGT-UHFFFAOYSA-N	270.353	4.458	0	40	CIAB	
COc1cccc(CCC(=O)c2ccccc2SC)c1	2516503	JLUCBBDHGOGHSF-UHFFFAOYSA-N	286.396	4.233	0	40	CIAB	
CC[C@H](C)NC(=O)c1cc(-c2ccco2)nc2ccccc12	2754129	JMYRMQNESFWDKV-LBPRGKRZSA-N	294.354	4.023	0	40	CIAB	
CCCCC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)O	5783236	XZNPSJMQTKRJDU-LBPRGKRZSA-N	291.174	4.406	0	40	CIAB	
CCc1ccc(NC(=O)NCc2ccccc2Cl)cc1	8086275	VTHYOPGHBHKUDV-UHFFFAOYSA-N	288.778	4.224	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)c1c(F)cccc1F	9218025	BZAIYPHDGWZETP-UHFFFAOYSA-N	289.325	4.342	0	40	CIAB	
O=C(Nc1ccc(OC2CCCC2)cc1)c1ccc(F)cc1	10542599	GGSLBJLOEHKBMR-UHFFFAOYSA-N	299.345	4.399	0	40	CIAB	
Cc1cc([C@H]2CCCCCN2Cc2cccs2)on1	12337043	RLOUDGRFQDOSIA-CQSZACIVSA-N	276.405	4.162	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)c1cc(F)cc(F)c1	15992086	WXILWIGPEVLPPT-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)OCC1CCCCC1	16399017	UWIWBIYJEJDCPK-UHFFFAOYSA-N	267.756	4.469	0	40	CIAB	
Nc1nc(-c2ccc(-c3ccc(F)cc3)s2)cs1	27913962	SOKGSXRAPIEJSE-UHFFFAOYSA-N	276.361	4.260	0	40	CIAB	
CC1(C)[C@H](/C=C/c2ccccc2)CC[C@]1(C)C(=O)O	36019049	JHNAXAWXCMJBGR-HVMBIVEYSA-N	258.361	4.227	0	40	CIAB	
O[C@H](c1ccccc1)c1cc(Cl)ccc1Cl	40244022	VHEZPOVNYSYUFJ-CYBMUJFWSA-N	253.128	4.075	0	40	CIAB	in-vitro
CC(C)(C)CC(C)(C)c1cc(N)c(O)c(Cl)c1	40538076	RQMVLANMAMMBRQ-UHFFFAOYSA-N	255.789	4.342	0	40	CIAB	
Cc1ccc(C[C@@H]2CCCN(C(=O)C[C@@H](C)C3CC3)C2)cc1	65162155	GMYDZVSPARYDOH-AEFFLSMTSA-N	299.458	4.212	0	40	CIAB	
Cc1cc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)ccc1N	73634734	XNLXNHVSSPLJOY-UHFFFAOYSA-N	292.169	4.427	0	40	CIAB	
Nc1ccccc1-c1nc2c(Cl)ccc(Cl)c2[nH]1	73634753	GSHGNGPGCRYEOQ-UHFFFAOYSA-N	278.142	4.119	0	40	CIAB	
Fc1ccc(SCc2ccc(F)c(F)c2)cc1	95733183	KWMFCKNEXMVUPF-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
Fc1ccc(CSc2cc(F)cc(F)c2)cc1	95733614	YBMVCZKEGDFLKC-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
CCCCO[C@@H](C)OCCCC(F)(F)C(F)(F)F	98210580	GHGUMHFLJSUIGC-SECBINFHSA-N	278.261	4.144	0	40	CIAB	
CCCC[C@H](CC)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	102587971	NEZMPHILKONUTC-QXKUPLGCSA-N	265.441	4.144	0	40	CIAB	
C/C(=C\c1cnc(-c2ccc(C)o2)s1)c1cnccn1	221885072	GKGOEDQDWITNLP-JXMROGBWSA-N	283.356	4.062	0	40	CIAB	
Cc1cc(C)c([C@@H](C)NC(=O)Nc2ccccc2)cc1C	223395560	FMANBPVGKSKUJV-OAHLLOKOSA-N	282.387	4.495	0	40	CIAB	
COc1cccc([C@@H](O)c2ccc(-c3ccccc3)cc2)c1	226293320	YXPJEDVHONLAKH-FQEVSTJZSA-N	290.362	4.444	0	40	CIAB	
CCCC[C@@H](C(=O)O)N1c2ccccc2[C@H](C)CC1(C)C	260616114	FHBMPPQYQHNUNY-CJNGLKHVSA-N	289.419	4.422	0	40	CIAB	
COc1ccc(Oc2ccc(C(F)F)cc2)cc1	575629358	SFPKLDGUBPWKCF-UHFFFAOYSA-N	250.244	4.425	0	40	CIAB	
C[C@H]1CCCC[C@H]1NC(=O)c1ccc(C(C)(C)C)cc1	141623	DEGJIXXNVBERER-XJKSGUPXSA-N	273.420	4.293	0	40	CIAB	
O=C(Cc1ccccc1)Nc1c(Cl)cccc1Cl	360801	BHTZVVJPHCJSHW-UHFFFAOYSA-N	280.154	4.175	0	40	CIAB	
CCC[C@H](C)NCC(=O)Nc1ccccc1-c1ccccc1	2649608	DXOPOLOLCPXACJ-HNNXBMFYSA-N	296.414	4.070	0	40	CIAB	
COc1ccc(NC(=S)Nc2ccccc2)cc1Cl	2886167	LGAOBMAGOFXBMK-UHFFFAOYSA-N	292.791	4.158	0	40	CIAB	
O=C(NCCC1=CCCCC1)Nc1c[nH]c2ccccc12	5299875	GNLOVLHUQZNZJL-UHFFFAOYSA-N	283.375	4.180	0	40	CIAB	
COc1ccc(NC(=S)Nc2ccccc2)c(Cl)c1	5550080	SDTLHOMFNCPWCF-UHFFFAOYSA-N	292.791	4.158	0	40	CIAB	
CCc1ccc(NC(=S)NCc2ccccc2C)cc1	7102882	SDRUVXQHQXYAEN-UHFFFAOYSA-N	284.428	4.044	0	40	CIAB	
CC(C)COc1ccc(NC(=O)c2cccc(F)c2)cc1	11991306	OQRYFBPTTMJHEO-UHFFFAOYSA-N	287.334	4.113	0	40	CIAB	
CC(=O)c1cccc(OCc2cc(-c3ccccc3)on2)c1	12871307	GVVTZNRNSFICRJ-UHFFFAOYSA-N	293.322	4.123	0	40	CIAB	
COc1ccccc1-n1c(-c2ccccc2)c[nH]c1=S	13133638	LCWBURIJWSVRGX-UHFFFAOYSA-N	282.368	4.210	0	40	CIAB	
C[C@H](NC(=O)Nc1ccccc1F)c1ccc(Cl)s1	13744587	QUBWGEAHDLTGTJ-QMMMGPOBSA-N	298.770	4.423	0	40	CIAB	
O=C(/C=C\c1ccccc1)Nc1ccc2ccccc2c1	17024637	LQISSEJKRUBISO-RAXLEYEMSA-N	273.335	4.492	0	40	CIAB	
Nc1cc(C(F)(F)F)ccc1N1CCCc2ccccc21	20352019	GJYVXLZYIUKJJG-UHFFFAOYSA-N	292.304	4.372	0	40	CIAB	
COc1ccc(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1	22538030	FLNDZKYKEJTZHW-HNNXBMFYSA-N	297.398	4.111	0	40	CIAB	
CCc1ccc(NC(=O)[C@H](C)Oc2ccccc2CC)cc1	44841727	UAMBYWKZHFOBJB-AWEZNQCLSA-N	297.398	4.217	0	40	CIAB	
Nc1cc(-c2nc3ccc(F)cc3s2)ccc1Cl	45920030	GNYOUINZYIPBPL-UHFFFAOYSA-N	278.739	4.338	0	40	CIAB	
CC(C)c1ccc(NC(=O)COCCc2ccccc2)cc1	58609133	SBWCDJDNYPZASD-UHFFFAOYSA-N	297.398	4.008	0	40	CIAB	
CCN1CCC[C@H]1c1cccnc1SC(C)(C)C	72217413	WYICOIXTCZMPKL-ZDUSSCGKSA-N	264.438	4.129	0	40	CIAB	
Cc1nc(NC(C)(C)C)ccc1SC(C)(C)C	72225026	DRKWWIDNHWTHTA-UHFFFAOYSA-N	252.427	4.491	0	40	CIAB	
Cc1nn(C)c(Cl)c1CN(C)c1ccc2ccccc2c1	95947281	FSSKNOMNJXUCGX-UHFFFAOYSA-N	299.805	4.172	0	40	CIAB	
CCCS[C@H](C)c1nc(-c2cccs2)no1	95953845	VVMIIJILNDKOIH-MRVPVSSYSA-N	254.380	4.002	0	40	CIAB	
CC(C)CCOc1c(F)cc(Br)cc1F	96543410	KQJIDLOEEJPOMN-UHFFFAOYSA-N	279.124	4.152	0	40	CIAB	
[C-]#[N+]c1ccc(Br)c(C(F)(F)F)c1	104899802	JBFAFVPAJDVQAD-UHFFFAOYSA-N	250.017	4.019	0	40	CIAB	
C[C@@H]1c2cccn2CCN1Cc1ccccc1C(F)(F)F	105031198	MOKGQOIYICDRRL-GFCCVEGCSA-N	294.320	4.084	0	40	CIAB	
O=C(CCCCCl)c1cc(Br)cs1	382694655	ASMNISWHOQYMSU-UHFFFAOYSA-N	281.602	4.102	0	40	CIAB	
FC(F)Sc1c[nH]c2cc(Br)ccc12	1848351067	OBQHWLSQWYDLKB-UHFFFAOYSA-N	278.121	4.245	0	40	CIAB	
O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1cccs1	83045	XUBMMWPFKCUDEQ-UHFFFAOYSA-N	298.392	4.028	0	40	CIAB	
CSc1ncccc1C(=O)Nc1ccc(C)c(Cl)c1	515921	KDNVPHRAFLECLS-UHFFFAOYSA-N	292.791	4.018	0	40	CIAB	
Cc1cc(C)c(C(=O)c2ccccc2Cl)c(C)c1	1691205	FKMWZVIVMLJAEM-UHFFFAOYSA-N	258.748	4.496	0	40	CIAB	
CCc1ccc(C(=O)Nc2cccc(Cl)c2)cc1	2630138	QUCAEGXNFCWNHP-UHFFFAOYSA-N	259.736	4.155	0	40	CIAB	
C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1	3402687	IURVPANQDZTYCD-NSHDSACASA-N	293.288	4.196	0	40	CIAB	
Cc1nc2c(c3c1oc1ccccc13)C(=O)CC(C)(C)C2	4026642	NVPVJGJNTYEUIT-UHFFFAOYSA-N	279.339	4.445	0	40	CIAB	biogenic
C[C@@H](N)[C@@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C	5276079	LFSRKKRTSWCPDC-FMJVSOFKSA-N	299.458	4.212	0	40	CIAB	
Cc1cccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)c1	5292708	DVGWKHUKMPYZTE-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2nc3c(C)cccc3s2)c1	5617607	YBDJDJNNFQETMR-UHFFFAOYSA-N	296.395	4.474	0	40	CIAB	
CC[C@@H](C)NCc1ccc(OCc2cccs2)cc1	5907286	JFSWELMGLRGKCK-CYBMUJFWSA-N	275.417	4.215	0	40	CIAB	
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc(F)c1	6888843	HGPXPTXWRRGDDA-UHFFFAOYSA-N	287.378	4.371	0	40	CIAB	
O=C(c1nc2ccccc2[nH]1)[C@@H]1C[C@H]1c1ccc(Cl)cc1	9913607	OOECYCGYHJDWPJ-QWHCGFSZSA-N	296.757	4.203	0	40	CIAB	
CCOc1ccccc1NC(=O)c1cc(C)n(C2CC2)c1C	12796957	YLXFJMBSENFCIG-UHFFFAOYSA-N	298.386	4.091	0	40	CIAB	
Fc1ccccc1Nc1nc2cc(Cl)ccc2o1	12974434	CEGSBSHPBCCLTE-UHFFFAOYSA-N	262.671	4.364	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1F)c1cc(F)cc(F)c1	15077315	TVAAPLYRBNKWFF-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
COc1cccc2cc(C(=O)Nc3c(C)cccc3C)oc12	19887838	UJBYHMAMELWZEP-UHFFFAOYSA-N	295.338	4.311	0	40	CIAB	
O=C(CC1CCCCC1)Nc1nc(-c2ccc[nH]2)cs1	29350991	SXIIJALHRBXELI-UHFFFAOYSA-N	289.404	4.047	0	40	CIAB	
CCc1ccc([C@@H](O)c2ccc(Br)cc2)cc1	40243350	XBJATVSQVYHBRZ-OAHLLOKOSA-N	291.188	4.093	0	40	CIAB	
Cc1cccc(CCC(=O)c2cccc(Cl)c2)c1	43211951	ZZEPFYOPBKHWMX-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
CC(C)C[C@H](NC(=O)Cc1ccccc1)c1ccccc1	44948376	MTRWJTHOGIGAJY-SFHVURJKSA-N	281.399	4.133	0	40	CIAB	
CCCCCOc1ccc(C(=O)c2cnccc2C)cc1	45029022	YTZSRODSXUBWLG-UHFFFAOYSA-N	283.371	4.190	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cc(F)cc(F)c2)c(F)c1	71760563	DUFGAMVVEBPOAJ-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
CCOc1cc(CNc2ccccc2)cc(Cl)c1O	76275244	TXJJPWXYJCEINX-UHFFFAOYSA-N	277.751	4.056	0	40	CIAB	
CC(C)c1nc([C@@H](C)Nc2nc(C3CC3)ns2)cs1	96458999	BLRNCDNDNZCWPV-MRVPVSSYSA-N	294.449	4.169	0	40	CIAB	
CC[C@@H](COC)N[C@H](c1ccc(F)cc1F)C(C)(C)C	97017311	DMPLLIQINSAYDM-SWLSCSKDSA-N	285.378	4.067	0	40	CIAB	
C1=C[C@H]2C[C@H]1[C@@H]1[C@@H]2C1(c1ccccc1)c1ccccc1	101167866	FQZNJNRELMUCBK-ILRDRHFLSA-N	258.364	4.425	0	40	CIAB	
CCCCc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cc1	102062316	PKCXZIIGNLTGJK-YQQAZPJKSA-N	271.404	4.404	0	40	CIAB	
CC(C)N(SC(Cl)(Cl)Cl)C(C)C	196213304	MDULUVWGUIXLQO-UHFFFAOYSA-N	250.622	4.081	0	40	CIAB	
c1ccc(-c2nc3cc(CN4CCCCC4)ccc3o2)cc1	216788631	IGSRHPPCZCVAGF-UHFFFAOYSA-N	292.382	4.481	0	40	CIAB	
Cc1ccc(OCc2nc3ccccc3[nH]2)cc1Cl	226072837	UGFWIFNZUWAKFG-UHFFFAOYSA-N	272.735	4.104	0	40	CIAB	
CCc1ccc(-c2nc3cc(NC)ccc3o2)cc1	226270161	AHYRVVRPJLAONX-UHFFFAOYSA-N	252.317	4.099	0	40	CIAB	
CCC1(CC)O[C@@H](c2ccccn2)Nc2ccccc21	54143	WAXSXXYZPQCDPI-INIZCTEOSA-N	268.360	4.238	0	40	CIAB	
Fc1cccc(CSc2ncnc3ccccc23)c1	254225	IJPMRNYQMMXAIB-UHFFFAOYSA-N	270.332	4.061	0	40	CIAB	
Cc1ccc(C)c(NC(=O)C2[C@H]3CCC=CCC[C@@H]23)c1	335374	GHEZSJNCMIZVEX-FKEKPDDDSA-N	269.388	4.234	0	40	CIAB	
Cc1sc2ncnc(N[C@H]3CCCC[C@H]3C)c2c1C	411192	CHWGGICSJSJVAT-SKDRFNHKSA-N	275.421	4.299	0	40	CIAB	
Cc1nc2ccccc2nc1Nc1cccc(Cl)c1	494732	HQKKWEDTXRPCIJ-UHFFFAOYSA-N	269.735	4.335	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1ccc(Cl)cc1	1597713	ABHGGVPYTCZDRA-UHFFFAOYSA-N	266.127	4.246	0	40	CIAB	
CSC1=NNC(c2ccccc2)=C(c2ccccc2)S1	1671685	XLLJYHGONHNGLN-UHFFFAOYSA-N	298.436	4.483	0	40	CIAB	
O=C(c1ccccc1)N1c2ccccc2C[C@@H]2CCCC[C@@H]21	1693344	MHMRCFFUKQJNJW-HKUYNNGSSA-N	291.394	4.448	0	40	CIAB	
O=C(c1ccccc1-c1ccccc1)C(F)(F)F	2378602	WNFQLFHIGJVKMU-UHFFFAOYSA-N	250.219	4.099	0	40	CIAB	
CNc1ccccc1C(C)(C)c1ccnn1-c1ccccc1	3194396	BAGLYEYBQOEYCU-UHFFFAOYSA-N	291.398	4.240	0	40	CIAB	
C[C@]12CCC(=O)C[C@H]1CCC1=C2CC[C@@]2(C)C(=O)CC[C@H]12	3843532	MGIJCNIGYBGBEU-LOWRVKSDSA-N	286.415	4.232	0	40	CIAB	
Cc1cccc(C)c1Oc1nc2ccccc2nc1C	4060756	CYLZFQWCEUUWNE-UHFFFAOYSA-N	264.328	4.347	0	40	CIAB	
Cc1cc(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c2ccccc2n1	4672770	BRNOYXMDJHSFEV-RVSPLBMKSA-N	296.414	4.098	0	40	CIAB	
Cn1c(C23CC4CC(CC(C4)C2)C3)nc2ccccc21	4863395	VKISKMKITQCLRT-UHFFFAOYSA-N	266.388	4.041	0	40	CIAB	
O=C(NCC1CCCCC1)c1cccc(C(F)(F)F)c1	6505675	JLYWECZDMDINFD-UHFFFAOYSA-N	285.309	4.016	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2)cc1	8497123	UMNBXKHHKOEETO-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
O=C(O)[C@H](Sc1ccccc1Cl)c1ccccc1	11951927	QQJTUABAACBWNM-CYBMUJFWSA-N	278.760	4.258	0	40	CIAB	
CC(=O)N1CCO[C@]1(C)[C@@H]1CC=C(CCC=C(C)C)CC1	12296176	JPZZOYNSEBWLKQ-QZTJIDSGSA-N	291.435	4.054	0	40	CIAB	biogenic
O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCCCC1	13493768	SOTSKDZKNSOBBM-UHFFFAOYSA-N	286.297	4.160	0	40	CIAB	
C[C@H]1C[C@@H](C)CN(C(=O)c2ccc(Cl)c(Cl)c2)C1	13603412	UPKPFYYEELBRDT-AOOOYVTPSA-N	286.202	4.112	0	40	CIAB	
Cc1cc2nc([C@H](C)Oc3ccccc3)[nH]c2cc1C	16904016	DBRKHODIOIEUFF-ZDUSSCGKSA-N	266.344	4.320	0	40	CIAB	
O=C(Nc1cccc2c1CCCC2)c1ccc(F)c(F)c1	19074401	KFIHDTQIFYJPHF-UHFFFAOYSA-N	287.309	4.096	0	40	CIAB	
CCCOc1ccc(CNc2cccc(OC)c2)cc1	19737877	JDBQBEPKJQQHRH-UHFFFAOYSA-N	271.360	4.096	0	40	CIAB	
Cc1ccc(NCC(=O)Nc2cccc3ccccc23)cc1	19773721	JGPLNZXUKUKBDI-UHFFFAOYSA-N	290.366	4.199	0	40	CIAB	
Cc1cccc(OC(=O)c2cc(-c3cccs3)on2)c1C	20896651	PLZGSICOYFSMQS-UHFFFAOYSA-N	299.351	4.239	0	40	CIAB	
O=C(Nc1cc(Cl)ccc1Cl)c1ccsc1	22390912	GAVDCZKSVKKNES-UHFFFAOYSA-N	272.156	4.307	0	40	CIAB	
CC[C@H](NC(=O)c1sccc1C)c1ccc(C)cc1	24040793	XZOXMEUOGGKSFL-AWEZNQCLSA-N	273.401	4.246	0	40	CIAB	
Cc1ccc(OCc2ccccc2F)c2c1[C@@H](C)CC2=O	25822818	WGWSBRCNQARXRA-LBPRGKRZSA-N	284.330	4.403	0	40	CIAB	
Cc1ccc(C)c([C@@H](O)c2cccc(Br)c2)c1	40248379	AHAWMOMUFOAXRS-HNNXBMFYSA-N	291.188	4.148	0	40	CIAB	
O=C(Nc1ccc(O)cc1)c1cc2cc(Cl)ccc2o1	52410727	NDKNAOHRJRRKOY-UHFFFAOYSA-N	287.702	4.044	0	40	CIAB	
CC[C@H](N)c1ccc(SCc2ccccc2)nc1C	72224498	AGFHLGOGYFBHTC-HNNXBMFYSA-N	272.417	4.092	0	40	CIAB	
CC(C)c1ccc(NCc2noc(-c3ccccc3)n2)cc1	75094720	KYNUJQNFWZDXCB-UHFFFAOYSA-N	293.370	4.472	0	40	CIAB	
Clc1cncc(Oc2nc3ccccc3s2)c1	77985989	ULKSMKCLOGWIQF-UHFFFAOYSA-N	262.721	4.137	0	40	CIAB	
C[C@@H]1C[C@@H]1c1nc(-c2cccnc2Oc2ccccc2)no1	89922319	FQKINWYCOVOHJZ-RISCZKNCSA-N	293.326	4.047	0	40	CIAB	
Fc1ccccc1COc1ccccc1C(F)(F)F	95733680	CZEMCYSDAGQOOC-UHFFFAOYSA-N	270.225	4.424	0	40	CIAB	
CCCn1c(C)c(C=O)c2cc(OCC(C)C)ccc21	217772595	VZBRNQSUOFQPCD-UHFFFAOYSA-N	273.376	4.207	0	40	CIAB	
CC[C@@H](NC(=O)C1CCCC1)c1ccc2c(c1)CCCC2	223131427	DMEAZDHGWXGFTL-GOSISDBHSA-N	285.431	4.323	0	40	CIAB	
Cc1cc(OCc2ccccc2)ccc1C(=O)C(F)F	309978246	SQXIEAMAURDUTP-UHFFFAOYSA-N	276.282	4.022	0	40	CIAB	
O=C(COCc1ccccc1)c1ccc2ccccc2c1	382699368	NBMVXAPXOUNGRT-UHFFFAOYSA-N	276.335	4.239	0	40	CIAB	
C[C@H](NCc1ccccc1)[C@@H]1CCCc2ccccc21	521398213	WTENMTYHLJCZRL-YJBOKZPZSA-N	265.400	4.285	0	40	CIAB	
Cc1cc(-c2sccc2C)ncc1Br	536955425	YABXEFWRCGMPAY-UHFFFAOYSA-N	268.179	4.189	0	40	CIAB	
CC[C@@H](C)NCc1cccc(OCc2ccccc2)c1	251634	FTVPROHHZAICOH-OAHLLOKOSA-N	269.388	4.154	0	40	CIAB	
Cc1ccc(O[C@@H](C)C(=O)Nc2c(C)cccc2C)c(C)c1	364968	IFADOYZOSZCCAH-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
CCCn1c(Nc2ccccc2OC)nc2ccccc21	513487	GLXBYOKNGBMMNK-UHFFFAOYSA-N	281.359	4.199	0	40	CIAB	
CN(C)CC(C)(C)[C@@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@H]21	519399	HCPHZQAJVVJZLU-BRSBDYLESA-N	291.479	4.258	0	40	CIAB	biogenic
COC(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12	555532	IWVNEOSWBCDSTF-UHFFFAOYSA-N	299.757	4.130	0	40	CIAB	
COc1ccc2cc([C@H]3CCC[C@@]3(C)C(=O)O)ccc2c1	1691183	KULGJFWFGLAJQL-SJLPKXTDSA-N	284.355	4.207	0	40	CIAB	
CCCn1cnc2cc(NCc3cccs3)ccc21	2602263	GEEPRJQOBSXLMW-UHFFFAOYSA-N	271.389	4.120	0	40	CIAB	
COc1cccc(Oc2ccc(C(F)(F)F)cc2N)c1	3276768	WEXACIKWNVQKEK-UHFFFAOYSA-N	283.249	4.089	0	40	CIAB	
COc1ccc(/C=C(\C#N)C(=O)c2ccc(Cl)cc2)cc1	7209321	HAVDSWCBQQWMQM-GXDHUFHOSA-N	297.741	4.138	0	40	CIAB	
Cc1ccc(Nc2nnc(SCC(C)C)s2)cc1	7654624	QCBYYAPSNIGUQH-UHFFFAOYSA-N	279.434	4.338	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1cc(-c2cccs2)on1	11917501	CUJQILVZSZYJJK-UHFFFAOYSA-N	298.367	4.272	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2cnc3ccccc3c2)cc1	12822738	RVSZSYWAEVLUMH-UHFFFAOYSA-N	290.366	4.115	0	40	CIAB	
Cc1ccc(C)c(NC(=O)Cc2csc(C(C)C)n2)c1	31662534	KOAWOMYEVTTZDN-UHFFFAOYSA-N	288.416	4.065	0	40	CIAB	
CCOc1cc(/C=C/c2nc3ccccc3o2)ccc1OC	32665191	LDCYXSVIIYOCHS-PKNBQFBNSA-N	295.338	4.406	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)c2cc(C)ccc2C)cc1	36623417	IEBACSCXRGTSIV-OAHLLOKOSA-N	281.399	4.357	0	40	CIAB	
CCOC(=O)/C=C/c1ccc(-c2ccccc2Cl)o1	40537924	FLAGXVXZBODCJY-CSKARUKUSA-N	276.719	4.176	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)CCCOc1ccccc1	59014303	CISLMBVLZVIFKM-INIZCTEOSA-N	291.435	4.178	0	40	CIAB	
CCOc1cccc2c(Br)cccc12	71256756	PXBOXQDUTZSAOC-UHFFFAOYSA-N	251.123	4.001	0	40	CIAB	
COc1ccc(OC)c([C@@H]2CCCN2Cc2ccccc2)c1	72221871	JJJPOTZLSNZTPB-SFHVURJKSA-N	297.398	4.041	0	40	CIAB	
COC(=O)CCCC(=O)c1ccc(Oc2ccccc2)cc1	82723126	NNSMTDICPBVVGL-UHFFFAOYSA-N	298.338	4.005	0	40	CIAB	
Fc1cccc(SCc2cc(F)ccc2F)c1	95733237	UOYCELNFZHHVHZ-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
CN(C)c1ccc(C(=O)c2cc(Cl)ccc2Cl)cc1	95916774	LQTBJGZJIARMCJ-UHFFFAOYSA-N	294.181	4.290	0	40	CIAB	
c1ccc(Nc2ncnc3c2ncn3C2CCCCC2)cc1	96320645	FZXDOXBRAGCCEE-UHFFFAOYSA-N	293.374	4.075	0	40	CIAB	
CC(C)c1nc(C[S@@](=O)CC2CCCCC2)cs1	96403882	YIUBGWVEPFXLGL-GOSISDBHSA-N	285.478	4.096	0	40	CIAB	
C[C@H]1CC2=C(C[C@]1(C)[C@@]1(C)NCCO1)C(C)(C)CCC2	105689209	FQJQKNKQNJSHCA-KKXDTOCCSA-N	277.452	4.265	0	40	CIAB	
Cc1nc(Cl)cc(N2CC[C@H](C)C[C@H]2c2ccco2)n1	107355633	RRUIQUQAVKSMFP-JQWIXIFHSA-N	291.782	4.009	0	40	CIAB	
CCCC[PH](CCCC)(CCCC)CC(=O)O	150472669	ASLJDYRYVRTSAB-UHFFFAOYSA-N	262.374	4.221	0	40	CIAB	
Cc1c(Cl)cccc1-c1cc2ccccc2oc1=O	216939293	KXGSQQUUJSKHEW-UHFFFAOYSA-N	270.715	4.422	0	40	CIAB	
Clc1nc(C2CCC2)nc2c1oc1ccccc12	217686351	FZHJSRRDHOVCKC-UHFFFAOYSA-N	258.708	4.297	0	40	CIAB	
Cc1cccc(C(=O)NCc2cccc3ccccc23)c1	222829104	PBZBMXMRVOEFQM-UHFFFAOYSA-N	275.351	4.078	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1F)NC1CCCCCCC1	223359457	ISBXVBVLJJSPMW-UHFFFAOYSA-N	297.801	4.251	0	40	CIAB	
Cc1nc2c(OCc3ccn(C4CCCC4)n3)cccc2o1	284423150	OIMBAXVQHUKUSN-UHFFFAOYSA-N	297.358	4.027	0	40	CIAB	
Fc1ccc2nc(N3CCc4sccc4C3)sc2c1	1651342513	CBWGHKHWAMXCNS-UHFFFAOYSA-N	290.388	4.060	0	40	CIAB	
CC(C)N(C(=O)c1cccc2ccccc12)C(C)C	563837	JNVZRKQFMKMHFD-UHFFFAOYSA-N	255.361	4.099	0	40	CIAB	
COc1ccccc1/C=C/C(=O)Nc1cccc(Cl)c1	1924653	RHABMOVTIRZKMY-MDZDMXLPSA-N	287.746	4.001	0	40	CIAB	
C/C=C/O[C@H](Cn1c2ccccc2c2ccccc21)OC	2087341	XKWHJYDCBYSFAX-VPUMRBOZSA-N	281.355	4.317	0	40	CIAB	biogenic
O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCCCC1	3145306	JQMKKYRHCPBQSM-FNORWQNLSA-N	284.186	4.019	0	40	CIAB	
CCC[C@H]1O[C@](C)(Cc2ccccc2)OC[C@H]1CC	4410813	JFPREIHRWYECEH-BRWVUGGUSA-N	262.393	4.187	0	40	CIAB	
Cc1ccc(C(=O)N[C@H]2CCCc3ccccc32)c(C)c1	7264100	YYVFCGQDRBMTIO-SFHVURJKSA-N	279.383	4.111	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2cccc3ccccc23)o1	7987344	MGCAQIWNLGWFNG-ZDUSSCGKSA-N	279.339	4.232	0	40	CIAB	
O=Cc1c(Cl)c2ccccc2n1Cc1ccccc1	8132990	ZBMLJJPZVMNLEV-UHFFFAOYSA-N	269.731	4.156	0	40	CIAB	
O=C(Nc1cccc(F)c1)N[C@H]1CCCc2ccccc21	15934214	KZMOVWLTKNLXIL-INIZCTEOSA-N	284.334	4.025	0	40	CIAB	
CC(=O)c1ccc([C@H]2C[C@H]2c2ccc(C(C)=O)cc2)cc1	17355026	NPJAVQIKKFJGLQ-KDURUIRLSA-N	278.351	4.363	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1N	19440706	VJYBFZVQINAVQQ-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CC[C@H](Oc1ccccc1C)C(=O)Nc1ccccc1C	20454712	QKQUUICFIJJWMG-INIZCTEOSA-N	283.371	4.100	0	40	CIAB	
Cc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3)no2)cc1	27581054	ILTOGZBKIKXXCP-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
Cc1cccc(C)c1NC(=O)CCc1ccccc1F	32517760	LTYUHQCSLWEJCU-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
c1ccc(-c2ccc(COCC[C@@H]3CCCNC3)cc2)cc1	42771989	XFMIIXIPYOGNLX-KRWDZBQOSA-N	295.426	4.260	0	40	CIAB	
O=C(Nc1ccc2[nH]c3ccccc3c2c1)C(F)(F)Cl	44781909	PRXSZYRBSJXVCF-UHFFFAOYSA-N	294.688	4.091	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2ccc3ncccc3c2)c1	71118638	TTXILGDWZXZQNN-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
COc1ccc([C@H]2CCCCN2C(=O)c2ccccc2)cc1	72221530	AUSTYASLAPHYST-GOSISDBHSA-N	295.382	4.063	0	40	CIAB	
Cc1cc([C@@H](N)c2ccccc2)cnc1SC(C)(C)C	72222829	JPGAZOLPMGWKOC-HNNXBMFYSA-N	286.444	4.329	0	40	CIAB	
Cc1cccc(C2(NCc3nnc(C(C)C)o3)CCCC2)c1	72962994	GRORQIDUMKUCGZ-UHFFFAOYSA-N	299.418	4.061	0	40	CIAB	
CC[C@@H](Cc1ccccc1)N(C)C(=O)c1ccc(C)c(F)c1	76040932	PLCLSYPBWLETEM-KRWDZBQOSA-N	299.389	4.227	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1	95633995	RGZKVJBXOPUNEE-CABCVRRESA-N	288.387	4.058	0	40	CIAB	
CC(C)CN(C)c1ccc(Br)cc1Cl	95915840	QWFAKSSWTJBWKJ-UHFFFAOYSA-N	276.605	4.195	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(F)cc1Cl)[C@H]1C[C@H]2CC[C@H]1C2	102181451	DUIZBZJEUSQOSX-YAMSLAJTSA-N	295.785	4.034	0	40	CIAB	
Cc1ccc2c(c1)N([C@@H](C(=O)O)C(C)C)C(C)(C)C[C@@H]2C	223209741	HOONCGLBZDFLCC-XJKSGUPXSA-N	289.419	4.196	0	40	CIAB	
CCc1ccc(NC(=O)c2cc(C)c(C)cc2C)cc1	225639588	KNGCISBMJCWTLX-UHFFFAOYSA-N	267.372	4.427	0	40	CIAB	
CNc1ccc2oc(-c3ccc(C)cc3Cl)nc2c1	226271582	POFLQMOEQLGCOA-UHFFFAOYSA-N	272.735	4.498	0	40	CIAB	
O=C(c1ccc(C(F)(F)F)cc1Cl)C1CCC1	575361530	PIERVKOZJWQWHI-UHFFFAOYSA-N	262.658	4.342	0	40	CIAB	
Fc1ccc(Br)c(Cl)c1C(F)(F)F	575675087	GBBYWLYGESLVGZ-UHFFFAOYSA-N	277.442	4.260	0	40	CIAB	
CC(=O)Nc1ccc(C(C)(C)c2ccc(C)cc2)cc1	1669559	GYGNQJMYEDNPTQ-UHFFFAOYSA-N	267.372	4.279	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1)C1CCCCC1	2517314	DPHCQLSIZOLHKQ-UHFFFAOYSA-N	250.769	4.422	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(F)cc(F)c2)cc1Cl	3282336	WHFCUEHJKZBDDB-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
Cc1ccc(C(c2ccc(C)o2)c2ccccc2N)o1	3847561	HVJRPJMPIWKTFD-UHFFFAOYSA-N	267.328	4.252	0	40	CIAB	biogenic
CC(=O)c1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1	4088465	ADFIMHHULHIDCE-UHFFFAOYSA-N	293.366	4.020	0	40	CIAB	
C[C@H]1[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@H](C)C1(C)O	4368790	PPULLACTYCCYOK-LNMJFAINSA-N	295.426	4.095	0	40	CIAB	
Fc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccccc1)N2	4454678	AECRXVHTIRYSNF-XKQJLSEDSA-N	269.319	4.070	0	40	CIAB	
COc1ccc(-c2nnc(-c3cccc(F)c3)s2)cc1	4694229	LQLOVHPIGWJSDW-UHFFFAOYSA-N	286.331	4.020	0	40	CIAB	
CCc1nc(N2CCCCCC2)c2oc3ccccc3c2n1	5164722	PYINBOGUGYXHCC-UHFFFAOYSA-N	295.386	4.319	0	40	CIAB	
COc1cc2c(cc1NC(=O)[C@@H]1C[C@H]1C)oc1ccccc12	5700730	ZYYNJGAZHGNRKR-ZYHUDNBSSA-N	295.338	4.189	0	40	CIAB	
Cc1csc(N(C(=O)[C@@H]2CC=CCC2)c2ccccc2)n1	6880248	GEJYYFPFBVBREX-CQSZACIVSA-N	298.411	4.473	0	40	CIAB	
C[C@H]1Cc2ccccc2N1Cc1coc(-c2cccs2)n1	7114867	ZRFVVOLOJLODFK-LBPRGKRZSA-N	296.395	4.354	0	40	CIAB	
CCCCNCc1cccc(OC)c1OCc1ccccc1	7261734	KXLHPJVFMZBCFI-UHFFFAOYSA-N	299.414	4.164	0	40	CIAB	
CCCOc1ccccc1NC(=O)c1cc(F)cc(F)c1	7407895	SBDYUTKWCUTCMR-UHFFFAOYSA-N	291.297	4.006	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1ccc(CSC)o1	9252683	XHISBJXHQAZQIU-UHFFFAOYSA-N	289.400	4.266	0	40	CIAB	
Cc1cc(C)cc(NC(=O)Nc2ccc(F)cc2)c1	9459920	HRCNESVWHQIOFC-UHFFFAOYSA-N	258.296	4.087	0	40	CIAB	
Cc1cc(NC(=O)CC2CCCC2)ccc1N1CCCC1	11324946	BHOIFSUVVXTFEU-UHFFFAOYSA-N	286.419	4.114	0	40	CIAB	
CCc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1	12583428	UDGVBTCGXSFAER-UHFFFAOYSA-N	276.286	4.171	0	40	CIAB	
CSc1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1	12936839	NWGLBVHXATZIQI-UHFFFAOYSA-N	283.396	4.150	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)c1cc(-c2ccccc2)on1	14016264	GEIOQHNYWJFQOE-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
Cc1ccc(CSCC(=O)N(C)C2CCCCC2)cc1	20104677	YYNGWXVHMSCBDR-UHFFFAOYSA-N	291.460	4.019	0	40	CIAB	
CC[C@H](NC(=O)C1CCCCC1)c1ccc(C)cc1	20458309	IFZPLVZAACEGNE-INIZCTEOSA-N	259.393	4.143	0	40	CIAB	
CC(C)C[C@H](NC(=O)c1cccs1)c1ccccc1	21835430	AWFHLQVILFFGSY-AWEZNQCLSA-N	273.401	4.265	0	40	CIAB	
COc1cccc(-c2nc3ccc(F)cc3s2)c1	45920042	UEWBODMJHMYUHG-UHFFFAOYSA-N	259.305	4.111	0	40	CIAB	
CCCNC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2	49935244	QJSGVNHXKJPGPF-BANKROOTSA-N	297.442	4.051	0	40	CIAB	
CCCN(CCC)c1cc(C)c([C@H](O)c2ccccc2)cn1	72223291	ZZUGJBKXDSCOSH-LJQANCHMSA-N	298.430	4.098	0	40	CIAB	
C[C@@H]1CCc2[nH]c3c(Br)cccc3c2C1	83728995	JYIWVPMTAWFTDI-MRVPVSSYSA-N	264.166	4.055	0	40	CIAB	
CSc1ccccc1NC(=O)[C@H]1C[C@@H]1c1ccccc1C	89689286	PVMRQOXQTJAOOL-CABCVRRESA-N	297.423	4.459	0	40	CIAB	
Cc1ccc([C@@H](C)NCc2ncc(-c3cccs3)o2)o1	97373973	RORQFOQCFJYDHM-LLVKDONJSA-N	288.372	4.155	0	40	CIAB	
COc1ccc([C@H]2C[C@]23C(=O)[C@@]2(C)CC[C@H]3C2(C)C)cc1	105972797	JOGRGCSLSJDCMN-OHQAAIJDSA-N	284.399	4.194	0	40	CIAB	
Fc1cccc(-c2cncc(Br)c2)c1Cl	112926762	RSOOSPSZGJSGQB-UHFFFAOYSA-N	286.531	4.304	0	40	CIAB	
COc1ccc2c(c1)c(C=O)c(C)n2CCc1ccccc1	217769585	OWPLMMIDDNGUPY-UHFFFAOYSA-N	293.366	4.014	0	40	CIAB	
Cc1ccc(C[C@H](Sc2ccc(C)cc2)C(=O)O)cc1	225021396	BSXOIPAXQLYEBA-INIZCTEOSA-N	286.396	4.091	0	40	CIAB	
Nc1cc(-c2ncc(-c3ccc(F)cc3)o2)ccc1Cl	226103027	ZUWWFXWMBGHWLE-UHFFFAOYSA-N	288.709	4.383	0	40	CIAB	
Cc1ccnc(Nc2c(F)cccc2C(F)(F)F)c1	228952329	GROIOQMCTWDPAC-UHFFFAOYSA-N	270.229	4.292	0	40	CIAB	
O=C1OC(=Cc2ccc(Cl)cc2)c2ccccc21	1857622413	OHRFHJYUEWVXBD-UHFFFAOYSA-N	256.688	4.009	0	40	CIAB	
Cc1ccc(N2C(=O)CS[C@H]2/C=C/c2ccccc2)cc1	45679	MTFITAMTOAJZGL-PEKVBPLLSA-N	295.407	4.114	0	40	CIAB	
Cc1ccc(NC(=O)Cc2cccc3ccccc23)cc1	72446	KSXUSKVWUYMABK-UHFFFAOYSA-N	275.351	4.329	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)c1ccccc1Cl	74907	XKMVBFPUQFDRHS-UHFFFAOYSA-N	267.800	4.285	0	40	CIAB	
CCC(=O)Nc1ccc(-c2nc3cc(CC)ccc3o2)cc1	884873	CNSYYHGLMJPBTO-UHFFFAOYSA-N	294.354	4.406	0	40	CIAB	
CCCCCCC(C(=O)O)(C(=O)O)C1CCCCCC1	1562280	PHEVRRFIUPKION-UHFFFAOYSA-N	284.396	4.083	0	40	CIAB	
CC(=O)c1ccc(CCCc2ccc(C(C)=O)cc2)cc1	1670089	HWOWUKOIBLGVCT-UHFFFAOYSA-N	280.367	4.267	0	40	CIAB	
CCCCOc1ccccc1NC(=O)Oc1ccccc1	1777611	SYPKYKUFTNFWDG-UHFFFAOYSA-N	285.343	4.476	0	40	CIAB	
Cc1sc2ncnc(SCC(C)C)c2c1C	1935646	PFUSIQLJUBWTTC-UHFFFAOYSA-N	252.408	4.056	0	40	CIAB	
CC(C)OC(=O)CCCCCCCCC(=O)OC(C)C	5442347	XFKBBSZEQRFVSL-UHFFFAOYSA-N	286.412	4.010	0	40	CIAB	in-vitro
Cc1ccccc1NC(=O)C1(c2ccccc2)CCC1	8112627	QOOMYDUJMKTNNV-UHFFFAOYSA-N	265.356	4.055	0	40	CIAB	
Cc1cc(C(=O)NC[C@@H](C)c2ccccc2)c(C)n1C(C)C	8167969	DSNZCGDVPMMUEG-CQSZACIVSA-N	298.430	4.219	0	40	CIAB	
CCCCC/C(=C\c1ccccc1)[C@@H]1OC[C@H](C)O1	8613406	ZPFONCVCIDIULW-FSHMZSNGSA-N	260.377	4.412	0	40	CIAB	
c1cncc(Oc2ncnc3sc4c(c23)CCCCC4)c1	8747088	NOGPCZLWNQWTRZ-UHFFFAOYSA-N	297.383	4.148	0	40	CIAB	
O=C(C[C@@H]1C=CCC1)N[C@H](c1ccccc1)c1cccs1	9495699	DBILFEKENCCXLP-RDTXWAMCSA-N	297.423	4.310	0	40	CIAB	
c1ccc2c(CSC3=N[C@H]4CCCC[C@@H]4N3)cccc2c1	14196654	KSTUIFLQOLGARF-IRXDYDNUSA-N	296.439	4.343	0	40	CIAB	
O=C(O)c1ccccc1-c1nc2ccc(Cl)cc2s1	16756828	DGGDKEIBHFGSQK-UHFFFAOYSA-N	289.743	4.315	0	40	CIAB	
C[C@H]1C[C@@H]1C(=O)Nc1ccc(SC2CCCC2)cc1	30183681	JINVXKCFHVUJGP-NHYWBVRUSA-N	275.417	4.316	0	40	CIAB	
O=C1Nc2ccccc2/C1=C/c1cccc2ccccc12	33381397	NBUVXZLQSFVQLE-ATVHPVEESA-N	271.319	4.333	0	40	CIAB	
Fc1cccc(-c2nc(-c3ccc(Cl)cc3)no2)c1F	36614293	XPKAOUIRZDXVLG-UHFFFAOYSA-N	292.672	4.335	0	40	CIAB	
O=Cc1cc(F)ccc1Oc1ccc(Cl)cc1	37234545	RYYUVUCBSIGEIF-UHFFFAOYSA-N	250.656	4.084	0	40	CIAB	
CC(=O)c1cccc(OCc2ncc(-c3cccs3)o2)c1	41647203	URPCUVIERQQECB-UHFFFAOYSA-N	299.351	4.185	0	40	CIAB	
C[C@@H]1C(=O)[C@H](C)[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	73310214	UGXYFKZVHUXJED-QXGSTGNESA-N	293.410	4.256	0	40	CIAB	
O=C(NC1CCCCCC1)c1ccc2c(c1)CCCC2	82272794	ZMWUCMNYDIWYAW-UHFFFAOYSA-N	271.404	4.018	0	40	CIAB	
Cc1ccccc1[C@@H](NC(=O)C(C)(C)C)c1ccccc1	225487158	LWGPELUHQBQUBP-KRWDZBQOSA-N	281.399	4.247	0	40	CIAB	
Nc1cccc(-c2ncc(-c3ccccc3Cl)o2)c1	226102943	WVRUBMNIYLXTKE-UHFFFAOYSA-N	270.719	4.244	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2)cc1	504629	SRJKJQDMRJKRRG-IZZDOVSWSA-N	271.747	4.300	0	40	CIAB	
FC(F)(F)c1cccc(Oc2cnc3ccccc3n2)c1	3015993	VXAIUADLRNVGIH-UHFFFAOYSA-N	290.244	4.441	0	40	CIAB	
CCC(CC)C(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3	4138167	KCQVLDRLCKOIPO-UHFFFAOYSA-N	298.430	4.099	0	40	CIAB	
CCCCCC[C@@H](C)NC(=O)c1ccc(Cl)cc1	4738945	BXHATBNESKGPHM-GFCCVEGCSA-N	267.800	4.429	0	40	CIAB	
Cc1nc(N2CCCCCC2)c2oc3ccccc3c2n1	5189769	GKQAYXDZVFMHBO-UHFFFAOYSA-N	281.359	4.065	0	40	CIAB	
C[n+]1c(/C=C/c2ccc(Cl)cc2)oc2ccccc21	6519970	RDXDGXWBWJOFJE-DHZHZOJOSA-N	270.739	4.081	0	40	CIAB	
Fc1cccc(-c2nc(-c3ccc4c(c3)OCO4)cs2)c1	7846028	CNBPQHQYCOXEJO-UHFFFAOYSA-N	299.326	4.345	0	40	CIAB	
Cc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)no2)cc1	9184291	GVUMFDUCWANOTG-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2ccc(Cl)cc2)cc1	10338137	TYRWNRVHJHTMQG-UHFFFAOYSA-N	287.790	4.474	0	40	CIAB	
CCc1ccccc1NC(=O)CCOc1cc(C)cc(C)c1	11637509	LNIBNUKKOBVMLO-UHFFFAOYSA-N	297.398	4.273	0	40	CIAB	
Cc1ccc(CN2CCC[C@H]2c2cc3cccnc3[nH]2)cc1	12236385	KJJWCNXTZJHTRO-SFHVURJKSA-N	291.398	4.208	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)/C=C\c1ccc(Cl)cc1	12955251	UNRSRWOELFDHNR-UITAMQMPSA-N	289.737	4.439	0	40	CIAB	
COc1cc(/C=C/c2nc3cc(C)ccc3s2)ccc1O	13013049	JBCHDMCZNOQCQJ-VMPITWQZSA-N	297.379	4.489	0	40	CIAB	
O=C(CCc1nccc2ccccc12)c1ccccc1	13284245	JDMABHCRUHJPLG-UHFFFAOYSA-N	261.324	4.050	0	40	CIAB	
CCn1c(SCC(=O)c2ccccc2)nc2ccccc21	13843039	KTZWGALUUJTUBB-UHFFFAOYSA-N	296.395	4.031	0	40	CIAB	
Nc1ccc(Oc2ccc3ccccc3c2)c(F)c1	14630737	NBNQZMPXOQJNNY-UHFFFAOYSA-N	253.276	4.353	0	40	CIAB	
O=C(Cc1ccccc1F)Nc1cc(Cl)cc(Cl)c1	15435107	GQNLRRVSMACJHF-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
O=C(Nc1cccc(F)c1)NC1CCCCCCC1	15934162	KQBMETCMIIYQPE-UHFFFAOYSA-N	264.344	4.060	0	40	CIAB	
Cc1cc(C)cc(NC(=S)Nc2cc(F)cc(F)c2)c1	17515690	IKDLIOJKPUUNEH-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
FC(F)(F)Oc1ccc(NCc2ccccc2)cc1	19912578	ZGLXKTRNOFWMLJ-UHFFFAOYSA-N	267.250	4.197	0	40	CIAB	
C[C@@]12C=CC[C@H]1[C@@H]1CCC3=C[C@@H](O)CC[C@]3(C)[C@H]1CC2	34031047	NYVFCEPOUVGTNP-DYKIIFRCSA-N	272.432	4.476	0	40	CIAB	in-vitro
C[C@H]1CCN(C(=O)c2cccs2)c2ccccc2S1	36619783	PVKBFNAOJVYDKC-NSHDSACASA-N	289.425	4.279	0	40	CIAB	
CC[C@H]1CCCN(C(=O)Nc2ccc(Cl)cc2C)C1	40096441	TVQHAZOWJPXSJP-LBPRGKRZSA-N	280.799	4.302	0	40	CIAB	
CN1CCCC[C@H]1c1cccnc1Sc1ccccc1	72217676	WKWDICJWXLHALK-INIZCTEOSA-N	284.428	4.390	0	40	CIAB	
Cc1cc(N2CCCCCC2)ncc1C(=O)c1ccccc1	72223523	SENPQHSYKPBBLK-UHFFFAOYSA-N	294.398	4.001	0	40	CIAB	
Cc1ccc(C)c2c(Nc3ccccc3C(=O)O)ccnc12	78401432	QOBRRTUZXGOGGV-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
Cc1nc2ccccc2n1CCSc1ccccc1F	84290489	MTTJQCZWFWEQOQ-UHFFFAOYSA-N	286.375	4.276	0	40	CIAB	
CC[C@H](C)n1c(CCc2ccccc2)ccc1C(=O)OC	226028532	NUZLGVNANIPBGG-AWEZNQCLSA-N	285.387	4.031	0	40	CIAB	
O=C(CCC1CCCC1)Nc1ccc2scnc2c1	505882595	GZUCZHFSOYFOJH-UHFFFAOYSA-N	274.389	4.205	0	40	CIAB	
C[C@@H]1Cc2cc3c(c(OCc4ccccc4)c21)CCC3	2113474314	XVOKBXUOZDNQTQ-CYBMUJFWSA-N	264.368	4.414	0	40	CIAB	
Cc1ccc(CCNC(=O)Nc2cccc(Cl)c2)cc1	137669	VEMMENFBEUJXNC-UHFFFAOYSA-N	288.778	4.013	0	40	CIAB	
CCc1ccc(NC(=O)c2ccc3ncsc3c2)cc1	2629718	QLYVUWNJFNXMTE-UHFFFAOYSA-N	282.368	4.111	0	40	CIAB	
CCCCCCOC(=O)N1CCCC[C@H]1CCC	4901244	KOSPRWXYSSRNGS-CQSZACIVSA-N	255.402	4.358	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2c(F)cccc2F)c(Cl)c1	12775839	RZRFWSZGXMJPBC-UHFFFAOYSA-N	295.716	4.487	0	40	CIAB	
CCc1ccc(NC(=O)[C@@H]2Cc3ccc(C)cc3S2)cc1	14267041	PAEFIZSOLIDBNM-KRWDZBQOSA-N	297.423	4.213	0	40	CIAB	
O=C(NC1CCCCCCC1)c1ccc(Cl)cc1F	14301025	YOXMXCJPKYVLBA-UHFFFAOYSA-N	283.774	4.322	0	40	CIAB	
C[C@H](NCc1ccncc1)c1ccc(Cl)cc1Cl	19917686	DKDZDIRNOCIQJZ-JTQLQIEISA-N	281.186	4.239	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1N	20195062	AXGLUYQXLSXQBA-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CC[C@@H](NC(=O)c1ccccc1SC)c1ccccc1	22513859	NVFOYGCZTMWBSZ-OAHLLOKOSA-N	285.412	4.290	0	40	CIAB	
CCCCc1ccc(NC(=O)/C=C/c2ccncc2)cc1	24749057	IDLFVKZUPKLZEJ-JXMROGBWSA-N	280.371	4.076	0	40	CIAB	
Clc1nc(-c2cccc(Oc3ccccc3)c2)no1	37926884	UVORXEAUVSBUDO-UHFFFAOYSA-N	272.691	4.182	0	40	CIAB	in-vitro
CCc1ccc(CNC(=O)Nc2cccc(Cl)c2)cc1	44845685	YWWNHINVJAGDBH-UHFFFAOYSA-N	288.778	4.224	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)CSc2ccccc2)c(C)c1	44901068	NQJHPOBCZYXVLC-OAHLLOKOSA-N	299.439	4.273	0	40	CIAB	
Cc1cc(C)cc(CNCCc2c[nH]c3ccccc23)c1	49773234	PMXUAJPJGGCCQY-UHFFFAOYSA-N	278.399	4.117	0	40	CIAB	
CC(C)CN1CCCC[C@H]1c1ccc(OC(C)C)nc1	72211922	GPXRREBGIKYADD-INIZCTEOSA-N	276.424	4.052	0	40	CIAB	
COc1ccc([C@@H]2CCCCN2Cc2ccccc2)cc1	72221521	PSDIJWASCCYKJY-IBGZPJMESA-N	281.399	4.422	0	40	CIAB	
Cc1nc(C)c(-c2csc(-c3cccc(N)c3)n2)s1	85397360	QIJWVQRRLCALDJ-UHFFFAOYSA-N	287.413	4.133	0	40	CIAB	
Cc1ccc2ccccc2c1[C@H](O)c1ccsc1	89065062	GGOZLEZPMQCCCO-MRXNPFEDSA-N	254.354	4.291	0	40	CIAB	
CC(C)(C)Oc1ccc(C(=O)COc2ccccc2)cc1	95916124	JGXWKRLYXNLBAA-UHFFFAOYSA-N	284.355	4.126	0	40	CIAB	
CSc1ccc(C(=O)c2cc(F)c(F)c(F)c2)cc1	95917355	DXCRHIRJJYJBSO-UHFFFAOYSA-N	282.286	4.057	0	40	CIAB	
CCOc1c(Cl)cc(Br)c2cccnc12	225393438	WEDKJQZJNPUTBJ-UHFFFAOYSA-N	286.556	4.049	0	40	CIAB	
CN(c1ccc(C(F)(F)F)cc1)C1CCCCC1	228912311	ABIKIGZOQCHZRX-UHFFFAOYSA-N	257.299	4.474	0	40	CIAB	
FCc1cc2cc(Br)ccc2nc1Cl	685937468	WFFBFDUNILKYTF-UHFFFAOYSA-N	274.520	4.120	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2ccc3ccccc3n2)c1	2634368	FVBJXRBXZJJJLQ-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
Cc1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)s1	3333630	DNUUFHXNFRPPDX-UHFFFAOYSA-N	280.418	4.063	0	40	CIAB	
O=C(COc1ccc2ccccc2c1)NC1CCCCCC1	3399199	WYGSVRUARGDSGO-UHFFFAOYSA-N	297.398	4.058	0	40	CIAB	
C1CCC(OCCCNC2C3CC4CC(C3)CC2C4)CC1	7988628	IBLWWBNWTLTCOV-UHFFFAOYSA-N	291.479	4.140	0	40	CIAB	
Cc1oc(-c2ccccc2)nc1C(=O)NC1CCCCCC1	8341287	LRDDCNNWKCLQTI-UHFFFAOYSA-N	298.386	4.103	0	40	CIAB	
C[C@H]1Cc2ccccc2N1Cc1ccc(F)cc1Cl	14216866	ZVLKFLNQKQYBHP-NSHDSACASA-N	275.754	4.430	0	40	CIAB	
O=C(Nc1cccc2c1CCCC2)c1ccc(F)cc1F	15302744	NGLAEXDTVTXTSC-UHFFFAOYSA-N	287.309	4.096	0	40	CIAB	
C/C(Cl)=C/Cc1c(C)nc2c(C)cccc2c1O	15686492	YRXDKQKYWMHRSY-YFHOEESVSA-N	261.752	4.242	0	40	CIAB	
CC[C@@H](C)c1c(Cl)nc(SC)nc1Cl	19926750	AGOYHFDNYMNBFL-RXMQYKEDSA-N	251.182	4.019	0	40	CIAB	
CC[C@]1(C)Nc2ccccc2C(=O)N1c1ccc(C)cc1	20636623	KXXKGCMLFPFBGA-GOSISDBHSA-N	280.371	4.194	0	40	CIAB	
CCC(CC)C(=O)N[C@@H](C)c1ccc(-n2cccc2)cc1	28221215	WOPJAAWDRVOLRB-AWEZNQCLSA-N	284.403	4.091	0	40	CIAB	
Cc1ccccc1NC(=O)N1CCC[C@@H]1c1ccsc1	40527905	NAERZTXHLWMPGQ-OAHLLOKOSA-N	286.400	4.426	0	40	CIAB	
CCc1cccc(C)c1NC(=O)Cc1cc(C)ccc1C	44900216	WTIANXOSCBPSOE-UHFFFAOYSA-N	281.399	4.355	0	40	CIAB	
Cc1ccc(F)c(NC(=S)Nc2cccc(F)c2C)c1	71325959	JKDMVKLUKPSTFY-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@H]1/C=C/c1ccccc1	72207773	VQLPMQJOAZCUPM-DBTPVHCXSA-N	287.403	4.489	0	40	CIAB	
Fc1ccc(SCc2ccc(F)cc2F)cc1	95733179	LNDRSEBGRGKADZ-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccc3cc[nH]c3c2)C1	100723906	MGXIIXQIKRNOLY-HNAYVOBHSA-N	296.414	4.209	0	40	CIAB	
Cc1cccc(C(=O)C(C)C(=O)c2cccc(C)c2)c1	100802010	LSABHQLDKXMCSZ-UHFFFAOYSA-N	266.340	4.005	0	40	CIAB	
CC(C)c1ccccc1NC(=O)[C@H]1C[C@@H]2CC[C@@H]1C2	101036400	IAGZWWQGNVNWNS-NFAWXSAZSA-N	257.377	4.185	0	40	CIAB	
CO[C@@H]1C2=C([C@H]3C=C(C)[C@H]2CC3)[C@H](OC)c2ccccc21	104288399	PYZKJRPCJHDHJE-YJZQOORCSA-N	282.383	4.358	0	40	CIAB	
FC(F)(F)c1csc(/C=C/c2ccccc2)n1	218733105	WQQACYWQCHIBEC-VOTSOKGWSA-N	255.264	4.332	0	40	CIAB	
CCCC[C@@H](C(=O)O)N1c2ccccc2[C@@H](C)CC1(C)C	223223970	FHBMPPQYQHNUNY-BBRMVZONSA-N	289.419	4.422	0	40	CIAB	
O=C(c1cc(F)c(Cl)c(F)c1)C(Cl)(Cl)Cl	382675040	MQRLGTADOPUATN-UHFFFAOYSA-N	293.911	4.171	0	40	CIAB	
Nc1cccc(-c2ccc(SCc3ccccc3)nn2)c1	1889035070	MOONBFPYRLAOBM-UHFFFAOYSA-N	293.395	4.018	0	40	CIAB	
O=C(O)CSc1c(-c2cccs2)[nH]c2ccccc12	36657	JKGNHXYZSCQLCL-UHFFFAOYSA-N	289.381	4.073	0	40	CIAB	
Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(Cl)cc1	364684	MFKMSMPRXVGSDW-GFCCVEGCSA-N	289.762	4.054	0	40	CIAB	
O=C1CCCc2ccccc2N1Cc1ccc(Cl)cc1	1386972	WFNCZRYIFSOFEU-UHFFFAOYSA-N	285.774	4.210	0	40	CIAB	
CCCC(C)(C)COC(=O)c1ccc(Cl)cc1	1602767	CVCFOUWRYMJSMK-UHFFFAOYSA-N	254.757	4.323	0	40	CIAB	
C1=CC[C@H]([C@@H](Cc2ccccc2)N2CCCCC2)CC1	1665310	JEKBYDQYZBCRGR-RBUKOAKNSA-N	269.432	4.440	0	40	CIAB	
CCC[C@H](O)c1ccccc1OCCN(C(C)C)C(C)C	2029398	DBQHPYODCJJUAP-KRWDZBQOSA-N	293.451	4.018	0	40	CIAB	in-man
CCCCCCNc1ncnc2sc(C)c(C)c12	2615759	AGRCONXQQHZLJP-UHFFFAOYSA-N	263.410	4.300	0	40	CIAB	
O=C(/C=C/c1ccccc1)Nc1ccc(C(F)(F)F)cc1	3566721	VIPHTVARCZAKPJ-IZZDOVSWSA-N	291.272	4.357	0	40	CIAB	
Cc1ccccc1C1(O)c2ccccc2-c2ccccc21	5125290	ZGDCPTFZRIWVEH-UHFFFAOYSA-N	272.347	4.260	0	40	CIAB	
CCCCCCNCc1cc(Cl)ccc1OC	7260988	CYVLGBCKIOBHMY-UHFFFAOYSA-N	255.789	4.019	0	40	CIAB	
Cc1ccc(NC(=O)Cc2ccc3ccccc3c2)cc1	8286896	DVFBVEQHHLHZIX-UHFFFAOYSA-N	275.351	4.329	0	40	CIAB	
CC(C)CCn1c(CN2CCCCCC2)nc2ccccc21	11692526	QJTDGLZBJUWYBL-UHFFFAOYSA-N	299.462	4.458	0	40	CIAB	
CCOC(=O)c1csc(Nc2cccc3ccccc23)n1	16687930	GXKYYVCVCSSSPM-UHFFFAOYSA-N	298.367	4.217	0	40	CIAB	
Cc1cccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1	33444720	BEEIRVLETFXOCQ-ZSOIEALJSA-N	269.731	4.141	0	40	CIAB	
Clc1ccc2nc(NCc3ccco3)sc2c1	34936035	LYCUOXZFGCGXAQ-UHFFFAOYSA-N	264.737	4.155	0	40	CIAB	
O=C(Cc1cccs1)c1ccc(Br)c(F)c1	43577238	QIVIHTGNTOIADQ-UHFFFAOYSA-N	299.164	4.075	0	40	CIAB	
CC(C)(c1ccc(O)cc1)c1ccc(O)c(Cl)c1	44699401	XLRAFMYRFQJARM-UHFFFAOYSA-N	262.736	4.077	0	40	CIAB	in-vitro
O=C(c1ccc(Cl)nc1)c1cc(Cl)ccc1Cl	45038842	FNRBASAKBHRHHQ-UHFFFAOYSA-N	286.545	4.273	0	40	CIAB	
Cc1cc(N)cc(Br)c1NC1CCCCC1	45958880	PRALEURBYJNDMS-UHFFFAOYSA-N	283.213	4.084	0	40	CIAB	
Clc1ccc2c(NCCCOCC3CC3)ccnc2c1	61174453	CRJDOACPVPCLPN-UHFFFAOYSA-N	290.794	4.117	0	40	CIAB	
CC(C)CN1CCCC[C@@H]1c1ccc(OC(C)C)nc1	72211921	GPXRREBGIKYADD-MRXNPFEDSA-N	276.424	4.052	0	40	CIAB	
O=C(c1ccccc1)N1CCCC[C@H]1c1ccc[nH]c1=S	72217098	WYZOXRFDWFVALM-HNNXBMFYSA-N	298.411	4.112	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1C(=O)CCc1ccc(Cl)cc1	225305921	MXYDFNNTXZIYKB-CYBMUJFWSA-N	299.801	4.250	0	40	CIAB	
CC(C)(C)c1ccc(-c2nc3cnccc3o2)cc1	226281335	AGYVYPQBSZGIQE-UHFFFAOYSA-N	252.317	4.187	0	40	CIAB	
Nc1ccc([C@H](O)c2ccc3c(c2)oc2ccccc23)cc1	226296930	OQAOLEBUEZMPDK-IBGZPJMESA-N	289.334	4.250	0	40	CIAB	
CCc1ccc(C(=O)Nc2cc(Cl)c(C)cc2N)cc1	226346806	MJHIULMVYBESAP-UHFFFAOYSA-N	288.778	4.045	0	40	CIAB	
S=C(NCCc1ccccc1)c1cccc2ccccc12	408576436	XYWQKBXAQBSSPL-UHFFFAOYSA-N	291.419	4.348	0	40	CIAB	
O=C(O)c1ccc(-c2ccc(C(F)F)s2)cc1	575629311	PPPBJCSAJVXTGU-UHFFFAOYSA-N	254.257	4.051	0	40	CIAB	
CC(C)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1	104233	YQFBCPLZOMNPEZ-SFQUDFHCSA-N	291.350	4.155	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=O)c1ccccc1OC	569006	DPMULSXUXDCAQF-CYBMUJFWSA-N	283.371	4.461	0	40	CIAB	
C[C@H]1SC2(CCCCC2)N(c2ccc(Cl)cc2)C1=O	2487794	YSALNKDXIKIGJB-LLVKDONJSA-N	295.835	4.469	0	40	CIAB	
O=C(CSc1ccc2ccccc2c1)NC1CCCCC1	3382612	JIQTVXSFUSBAFB-UHFFFAOYSA-N	299.439	4.381	0	40	CIAB	
C[C@H](CNC[C@@H](C)c1ccccc1)c1ccccc1	3846047	QBFZOSQADWWNSK-HZPDHXFCSA-N	253.389	4.183	0	40	CIAB	biogenic
Cc1ccc(NC(=O)[C@H](C)c2ccc(C)cc2)cc1	3846361	ZGZVMXGPZNLMIN-CQSZACIVSA-N	253.345	4.046	0	40	CIAB	biogenic
CCC[C@@H]1O[C@@H](c2ccc(OCC)cc2)OC[C@H]1CC	4775028	QSGLERBNFNPYRB-COXVUDFISA-N	278.392	4.326	0	40	CIAB	
Cc1cc(C)c2oc(-c3ccc(N)cc3Cl)nc2c1	5792880	INYRSXYLBVESGQ-UHFFFAOYSA-N	272.735	4.347	0	40	CIAB	
CCCn1c(NC(=O)c2ccccc2C)nc2ccccc21	6516446	GJYOZZYMGZZODB-UHFFFAOYSA-N	293.370	4.007	0	40	CIAB	
O=C(C[C@@H]1C=CCC1)N[C@@H](c1ccccc1)c1cccs1	9495696	DBILFEKENCCXLP-KDOFPFPSSA-N	297.423	4.310	0	40	CIAB	
Cc1ccc(C(=O)NCCCc2ccc(Cl)cc2)cc1	10542370	QPGOJFCZRITAOC-UHFFFAOYSA-N	287.790	4.011	0	40	CIAB	
Cc1c(C(=O)N(C)C2CCCCC2)oc2ccccc12	12779788	IZNISMUKTPKTDY-UHFFFAOYSA-N	271.360	4.146	0	40	CIAB	
CCCCn1nc(C)c2c(C(F)(F)F)cc(C3CC3)nc21	17024242	KGDFGYJPXWCLFT-UHFFFAOYSA-N	297.324	4.436	0	40	CIAB	
CCOc1ccc([C@@H](O)c2ccc(Cl)cc2Cl)cc1	40244458	AKJJIDVUPOMERL-OAHLLOKOSA-N	297.181	4.474	0	40	CIAB	
FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(S)n1	41477522	TYOHBLSMKPADNG-UHFFFAOYSA-N	290.697	4.105	0	40	CIAB	
CC(C)N1CCCC[C@H]1c1cccnc1N1CCCCC1	72216123	LXQLABSPZRMEFM-KRWDZBQOSA-N	287.451	4.007	0	40	CIAB	
C[C@@H](NCc1ccc(Cl)nc1)c1ccccc1Cl	72242339	UQFORQDOKJEPCS-SNVBAGLBSA-N	281.186	4.239	0	40	CIAB	
CCC[C@@H](C)C/C(C)=C/C(C)(C)[C@@H]1CC(=O)N(CC)C1=O	104356008	XKMROZHMCQRPFJ-CNNVDREISA-N	293.451	4.180	0	40	CIAB	
Cc1cc([C@H](N[C@H](C)c2ccccn2)C2CC2)ccc1F	271464505	HTFGZOGLNNGATC-FZKQIMNGSA-N	284.378	4.331	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1c(F)cccc1F	1775995703	FJHOSHRPMQIUCB-TXEJJXNPSA-N	292.329	4.070	0	40	CIAB	
O=C(Nc1cc(-c2ccccc2)cs1)c1ccco1	79311	YNRKHUHPBRXTSE-UHFFFAOYSA-N	269.325	4.260	0	40	CIAB	
CC(C)Cc1ccc([C@H](C)C(=O)NC2CCCCC2)cc1	362850	ZRLQFPPFDBXXHU-HNNXBMFYSA-N	287.447	4.438	0	40	CIAB	
CC(C)c1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1	1284161	CHFGIISEZBEMLU-UHFFFAOYSA-N	289.404	4.037	0	40	CIAB	
Cc1ccc(NC(=O)N2CCSc3ccccc32)cc1	1390791	WSWYTCRYJZTNLR-UHFFFAOYSA-N	284.384	4.139	0	40	CIAB	
c1ccc(C[C@H](c2ccccc2)c2ccncc2)cc1	1682973	HUOXUHKHSINJFL-LJQANCHMSA-N	259.352	4.456	0	40	CIAB	
Cc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1	2497926	ACAPZKCRDPYIJW-UHFFFAOYSA-N	290.407	4.091	0	40	CIAB	
CCC[C@H](C)Nc1ncnc2sc3c(c12)CC[C@H](C)C3	3361018	ULNLZVBZGYUIMV-QWRGUYRKSA-N	289.448	4.417	0	40	CIAB	
CCOC(=O)c1cc2cc(Oc3ccccc3)ccc2[nH]1	4603262	ZMMATIMBVGPJJV-UHFFFAOYSA-N	281.311	4.137	0	40	CIAB	
COC(=O)c1ccc(/C=C\c2ccc(Cl)cc2)cc1	4913902	ACEFXOFCEYCRMX-IHWYPQMZSA-N	272.731	4.297	0	40	CIAB	
CC(C)n1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21	4932890	XMWQLZAVPFWPFM-UHFFFAOYSA-N	277.391	4.217	0	40	CIAB	
Cc1ccccc1CSc1nc(-c2ccccc2)n[nH]1	5067835	WNKKZZKSIIVOJV-UHFFFAOYSA-N	281.384	4.072	0	40	CIAB	
COc1ccc(C)cc1NC(=O)Nc1cccc(Cl)c1	5750550	FXGOEEAGHHJHQA-UHFFFAOYSA-N	290.750	4.301	0	40	CIAB	
Cc1ccc(C(=O)N/N=C/C=C/c2ccccc2)cc1Cl	6033565	INLIWPIAHIPAPG-CEGJKDKLSA-N	298.773	4.077	0	40	CIAB	
Cc1ccccc1CC(=O)Nc1cc(Cl)ccc1C	7526024	OYCUBNWJOHTLKB-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
COc1ccc(-c2nc(-c3ccccc3)cs2)cc1	7843917	VIYMRRDTACPLHE-UHFFFAOYSA-N	267.353	4.486	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2cc3nc(C)ccc3o2)c(C)c1	8793889	CAYPCOYAKNZULE-UHFFFAOYSA-N	294.354	4.314	0	40	CIAB	
Cc1ccc(F)c(NC(=S)Nc2ccccc2C)c1	13840241	HPLNPCIUCICTTC-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
CC(C)c1ccc(O[C@H](C)CNC2CCCCC2)cc1	19737923	NFMRTDZTRQIDPV-OAHLLOKOSA-N	275.436	4.500	0	40	CIAB	
CCc1c(C=O)c(C)n(-c2ccccc2C(F)(F)F)c1C	22122212	FFNOBECNQMETGX-UHFFFAOYSA-N	295.304	4.488	0	40	CIAB	
Cc1ccc(CN(C)[C@H](C)c2nc(C(C)C)no2)c(C)c1	40059767	QRSIRGDLKWGAQZ-CQSZACIVSA-N	287.407	4.003	0	40	CIAB	
Cc1ccc(C(=O)N(Cc2ccc([C@@H]3C[C@H]3C)o2)C2CC2)o1	41894215	ICDHMCUDDOXDGW-IAQYHMDHSA-N	299.370	4.109	0	40	CIAB	
CCCNc1ccc([C@@H]2CCCCN2CC(C)C)cn1	72213216	REAHHVAQKSALPV-INIZCTEOSA-N	275.440	4.087	0	40	CIAB	
COc1ccc(NC(=O)N2C[C@@H](C)CC[C@H]2C)c(Cl)c1	89922715	DHOWORQHPMKXQK-WDEREUQCSA-N	296.798	4.001	0	40	CIAB	
FC(F)(F)c1ccccc1OC(Cl)(Cl)Cl	95215736	OSAHTZRBDLTTAN-UHFFFAOYSA-N	279.472	4.412	0	40	CIAB	
O=C(Oc1ccccc1)C1[C@H]2CCC[C@H]1C2c1ccccc1	100070266	ISDQMZMQSOAYDD-YXWAVELNSA-N	292.378	4.422	0	40	CIAB	
COc1ccc(CC(=O)Nc2ccccc2C(C)C)cc1C	225726318	LRWSSOMIAAVYLU-UHFFFAOYSA-N	297.398	4.308	0	40	CIAB	
CC(C)CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1	226981	MXMQGOVISCLRBZ-UHFFFAOYSA-N	293.370	4.215	0	40	CIAB	
O=C1Nc2cc(Cl)ccc2/C1=C/c1ccccc1Cl	573358	RDPJUBCBCKLMMV-GHXNOFRVSA-N	290.149	4.486	0	40	CIAB	
CCCCC1(CC)COC(Cc2ccccc2)OC1	1628402	ZRICRSADBZTBIN-UHFFFAOYSA-N	262.393	4.189	0	40	CIAB	
CCc1cccc(C)c1NC(=O)Cc1ccccc1Cl	3548550	BQSLOCAEZKIMEF-UHFFFAOYSA-N	287.790	4.392	0	40	CIAB	
CCCCNc1ncnc2sc3c(c12)CCCCC3	4132158	XPCSXEWHNDZYHI-UHFFFAOYSA-N	275.421	4.172	0	40	CIAB	
Cc1ccc(CNc2ncc(-c3ccc(F)cc3)n2C)cc1	4678426	MLRCGYKAIWZKNF-UHFFFAOYSA-N	295.361	4.147	0	40	CIAB	
Oc1ccccc1-c1csc(Nc2ccccc2)n1	4740067	AHNUXPBCBKWWLV-UHFFFAOYSA-N	268.341	4.259	0	40	CIAB	
Cc1c(-c2ccccc2)[nH]c(-c2ccc(C(C)C)cc2)[n+]1[O-]	5535695	KEPIECPPCDELLD-UHFFFAOYSA-N	292.382	4.414	0	40	CIAB	
Cc1cc2nc(C)n(Cc3ccccc3)c2cc1C	6767823	NDZGVQDFYYGYAK-UHFFFAOYSA-N	250.345	4.010	0	40	CIAB	
Cc1nc2ccc(NC(=O)C3CCCCC3)cc2s1	6945819	KQWWXBGXOOGPPX-UHFFFAOYSA-N	274.389	4.124	0	40	CIAB	
Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(C)c(C)c2)c1	8492614	STVOXQGUMOWNKF-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
CC(C)CCC[C@@H](C)NC(=O)Cc1c[nH]c2ccccc12	10408711	WCKCPHMBGYWMRF-CQSZACIVSA-N	286.419	4.041	0	40	CIAB	
CC[C@]1(C)Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21	12403961	UXNWAHCIYVFTLM-MJGOQNOKSA-N	292.382	4.356	0	40	CIAB	
C[C@@H](O)c1cccc(NC(=O)c2ccc3ccccc3c2)c1	19897709	FKDFHKFUEUMDDO-CYBMUJFWSA-N	291.350	4.145	0	40	CIAB	
Cc1ccc(CC(=O)N[C@H](C)c2ccc(C)cc2C)cc1	20502435	DQAXBGCOSALOQQ-MRXNPFEDSA-N	281.399	4.032	0	40	CIAB	
Cc1csc(SCC(=O)c2ccc(Cl)cc2)n1	30951392	NTJUTDXYGDLQLO-UHFFFAOYSA-N	283.805	4.080	0	40	CIAB	
CCc1nc(NC(=O)c2cc3ccccc3o2)sc1C	40118963	IRTQPBWREJYZIH-UHFFFAOYSA-N	286.356	4.012	0	40	CIAB	
CCN(C(=O)NC1CCCCC1)[C@H](C)c1ccc(F)cc1	48310665	PWDIQWPTHQIPJM-CYBMUJFWSA-N	292.398	4.251	0	40	CIAB	
Cc1cc(Oc2ccccc2)ncc1C(=O)c1ccccc1	72223153	GTMJLDPRNSAFNO-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
c1csc([C@H]2CCCN2c2ccnc3ccncc23)c1	72313871	JKKIVAKMNQFUJE-OAHLLOKOSA-N	281.384	4.033	0	40	CIAB	
CC(C)Oc1ccc(-c2csc(Br)n2)cc1	85390133	VTWHEKPKPJEOBR-UHFFFAOYSA-N	298.205	4.360	0	40	CIAB	
Cc1cc(OCCC(C)C)ccc1Br	95915308	WVQSOEJNFADHQK-UHFFFAOYSA-N	257.171	4.182	0	40	CIAB	
Cc1noc2c1[C@H](c1cccc(F)c1)C1=C(O)CCCC1=N2	102717833	CMXQSAMWJPJHNK-HNNXBMFYSA-N	298.317	4.336	0	40	CIAB	
O=C(CCc1ccccc1)c1ccc(OC(F)(F)F)cc1	164118727	HZENMQVKKXURJQ-UHFFFAOYSA-N	294.272	4.401	0	40	CIAB	
CCCCc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1	225127542	IWTRDODBGNHJFS-SFHVURJKSA-N	298.382	4.104	0	40	CIAB	
CCOc1ccc(NC(=S)NC(C(C)C)C(C)C)cc1	225326271	IGNSGOLYDLPVFC-UHFFFAOYSA-N	294.464	4.052	0	40	CIAB	
C[C@@H]1CC[C@@H]2[C@@H](O1)c1ccccc1OC21CCCC1	255186925	ABZFKRWMVALHJN-XPKDYRNWSA-N	258.361	4.248	0	40	CIAB	
Fc1ccc(CNc2ccnn2C2CCCCC2)s1	256049890	BWWNYIMPBBRJHR-UHFFFAOYSA-N	279.384	4.201	0	40	CIAB	
Fc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1	23696	BFIBHDVCSZWYLS-UHFFFAOYSA-N	272.348	4.081	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2ccc(C)cc2C)c1	505908	SDXWQGGMBRSYGL-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
O=C(/C=C/c1ccccc1Cl)Nc1ccc(F)cc1	579397	BROIZCQAPZPCLZ-BJMVGYQFSA-N	275.710	4.131	0	40	CIAB	
Cc1ccc(F)c(N[P@](C)(=O)Oc2ccccc2)c1	1263263	DPIUOHDETLOPOQ-LJQANCHMSA-N	279.251	4.448	0	40	CIAB	
NCC[C@@H](Cc1ccccc1)c1ccc(Cl)cc1	2347484	AFKTVERPSWBIBL-HNNXBMFYSA-N	259.780	4.015	0	40	CIAB	
Cc1cccc(C)c1CCC(=O)c1ccc(F)cc1	2517595	YBYVKDRXSJUGSW-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
COc1ccc(C(=O)CCc2cc(F)cc(Cl)c2)cc1	2517737	YBLKHLTUPVYJBA-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
Cc1ccc(CNC(=O)c2c(Cl)cccc2Cl)cc1	2748486	MIMCLVWWFFNOFW-UHFFFAOYSA-N	294.181	4.232	0	40	CIAB	
CCO[C@@H]1CSc2sc(=S)sc2S1	3121488	TWHJJNTZBIVFTJ-BYPYZUCNSA-N	268.475	4.099	0	40	CIAB	
CCNc1nc(-c2ccc(OC(F)F)cc2)c(C)s1	3327597	RUBRRYIXISVGBY-UHFFFAOYSA-N	284.331	4.152	0	40	CIAB	
Cc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1	4139504	QFZCXSQSNPMBIJ-UHFFFAOYSA-N	288.401	4.022	0	40	CIAB	
CC[C@@]1(C)Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21	4301342	UXNWAHCIYVFTLM-PKOBYXMFSA-N	292.382	4.356	0	40	CIAB	
Cc1ccc2c(O)c(CN3CCC[C@@H](C)C3)c(C)nc2c1C	8714134	WBUZSRRTVMOMEV-GFCCVEGCSA-N	298.430	4.098	0	40	CIAB	
O=C(Nc1ccccc1SC(F)F)c1cccs1	9455177	MIQNUTXOPUACJT-UHFFFAOYSA-N	285.340	4.315	0	40	CIAB	
CCCCC[C@H](C)NC(=O)Nc1ccc(C)c(F)c1	13320216	LCENLIHDWCDZSW-LBPRGKRZSA-N	266.360	4.224	0	40	CIAB	
Nc1cc(Br)ccc1OCCC1CCCCC1	14630906	KILWSMFBDCGOFK-UHFFFAOYSA-N	298.224	4.381	0	40	CIAB	
CN(c1ccccc1)c1ncc(C(=O)c2ccccc2)s1	16188828	FSEUPRDOOLEHAU-UHFFFAOYSA-N	294.379	4.142	0	40	CIAB	
COc1ccc(CC(=O)c2ccc(C(C)(C)C)cc2)cc1	37354803	TUGQVHJYOKHISE-UHFFFAOYSA-N	282.383	4.418	0	40	CIAB	
c1cc(-c2nc(CSC3=NCCS3)cs2)cs1	40051839	LCJGXYDCOAALRW-UHFFFAOYSA-N	298.483	4.208	0	40	CIAB	
CN(C(=O)c1cnc(-c2ccccc2)s1)c1ccccc1	40130819	WPLJFQZZELIWQB-UHFFFAOYSA-N	294.379	4.087	0	40	CIAB	
Nc1ccc(-c2nc3ccc(F)cc3s2)c(Cl)c1	45920028	JFWKTPLWBXRHLO-UHFFFAOYSA-N	278.739	4.338	0	40	CIAB	
COc1ccc(NC(=O)Nc2cc(C)ccc2C)c(C)c1	51355826	BPEXIAWBXIPRFX-UHFFFAOYSA-N	284.359	4.264	0	40	CIAB	
CC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1	52924015	WDMYOASMTISUEK-UHFFFAOYSA-N	254.207	4.168	0	40	CIAB	
CCCCCOc1cc(Br)ccc1OC	96543422	SQEWBHYTGPVPSJ-UHFFFAOYSA-N	273.170	4.027	0	40	CIAB	
Cc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1C	102474728	MPOZCORTMIGHQU-SOUVJXGZSA-N	257.377	4.068	0	40	CIAB	
Cc1ccc(CC(=O)NCc2ccc3ccccc3c2)cc1	222793840	XNZUOPWJTMBRFY-UHFFFAOYSA-N	289.378	4.007	0	40	CIAB	
c1csc([C@@H]2CCCN(Cc3ccc4[nH]ccc4c3)C2)n1	2037845737	IVYCWINHDIJCSY-OAHLLOKOSA-N	297.427	4.004	0	40	CIAB	
O=C(c1cc(Cl)ccc1Cl)n1cnc2ccccc21	117108	STTVSUZVMUDKQA-UHFFFAOYSA-N	291.137	4.032	0	40	CIAB	
O=C(O)c1ccc(Oc2ccc(Cl)cc2Cl)o1	164564	KWUYUNKECNFXTP-UHFFFAOYSA-N	273.071	4.077	0	40	CIAB	
CC(C)c1nc2ccccn2c1NC1CCCCC1	319833	YNRUIOVNDGBVOP-UHFFFAOYSA-N	257.381	4.202	0	40	CIAB	
Cc1cccc(NC(=O)Cc2cccc3ccccc23)c1	516681	HXRLQYFMBFPSOU-UHFFFAOYSA-N	275.351	4.329	0	40	CIAB	
Cc1ccc(SCCC(=O)Nc2ccccc2)cc1	563279	DRFSWRUGFOSOBM-UHFFFAOYSA-N	271.385	4.116	0	40	CIAB	
Cc1nn(-c2ccccc2)c(C)c1Sc1ccccc1N	3270841	NXIIRTDYGPTHMB-UHFFFAOYSA-N	295.411	4.223	0	40	CIAB	
C[C@H](Nc1nc2c(s1)CCCC2)c1ccccc1	3491384	AVTZTTSDLLXTJJ-NSHDSACASA-N	258.390	4.195	0	40	CIAB	
O=C(O)c1cc(-c2cc3ccccc3o2)nc2ccccc12	3757841	WIKHUBOFYVMQTJ-UHFFFAOYSA-N	289.290	4.346	0	40	CIAB	
CC1=C[C@H](C)[C@H]2CO[C@@H](CCc3ccccc3)[C@@H]1[C@H]2C	4026996	UVNGGCOBGXQNNU-KJPFHJLXSA-N	270.416	4.483	0	40	CIAB	biogenic
Nc1ccc2nc(-c3ccc(Cl)c(Cl)c3)oc2c1	4973836	ILHKZTFRLBWYSN-UHFFFAOYSA-N	279.126	4.384	0	40	CIAB	
Cc1ccc(-n2c(CCc3ccccc3)n[nH]c2=S)cc1	5926573	JQHMRIUMHQYRCS-UHFFFAOYSA-N	295.411	4.024	0	40	CIAB	
CCCCC(=O)Nc1nc2cc(Cl)c(OC)cc2s1	6308499	QNNBYGLKPLDPNT-UHFFFAOYSA-N	298.795	4.087	0	40	CIAB	
COc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1	8147438	RVIASXOHEIDKMF-UHFFFAOYSA-N	279.679	4.049	0	40	CIAB	in-vitro
Cc1nc2c(C)ccc(C)c2c(O)c1CN1CCCCCC1	8717478	GXUJHRUOPVQJLJ-UHFFFAOYSA-N	298.430	4.242	0	40	CIAB	
CCC(CC)NC(=O)c1ccc(-c2cccs2)nc1C	9456694	LSLLILJYDBZXOB-UHFFFAOYSA-N	288.416	4.037	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1NC(=O)Nc1cccc2ccccc12	12813022	GCWLJJIAVCLHFW-OKILXGFUSA-N	297.402	4.139	0	40	CIAB	
CC[C@H](C)NC(=O)c1ccccc1CCc1ccccc1	12857853	URXNLDDTGZTNKI-HNNXBMFYSA-N	281.399	4.000	0	40	CIAB	
CC[C@@H](C)NC(=O)NC1CCC(C(C)(C)CC)CC1	13746331	TZWBRYHNPNCUGG-IYXRBSQSSA-N	268.445	4.079	0	40	CIAB	
Cc1cccc(NC(=O)[C@H](C)Oc2cccc(C)c2C)c1	20036269	XAOOADPBAHJRDS-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
CC[C@H](NC(=O)c1cc(C)ccc1C)c1ccc(OC)cc1	25512891	ZMMFKPMGHKSDFE-SFHVURJKSA-N	297.398	4.193	0	40	CIAB	
O=C(c1ccc(F)cc1)c1c(Cl)cccc1Cl	36940557	BSGVTEJIPDCQCL-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
Cc1cccc2[nH]c(COc3ccc(Cl)cc3)nc12	39127394	JOPZJEAGGYIFBP-UHFFFAOYSA-N	272.735	4.104	0	40	CIAB	
CCOc1cncc(-c2ccc(OC(F)(F)F)cc2)c1	90413859	OOBUOCJEHBMLKN-UHFFFAOYSA-N	283.249	4.046	0	40	CIAB	
CCCCCOc1ccc(C(=O)C(F)(F)F)c(C)c1	95740044	VAJCXCYRFRULSZ-UHFFFAOYSA-N	274.282	4.309	0	40	CIAB	
Fc1cc(F)cc(OCc2cccc(Br)c2)c1	95915318	JIUCZGOJLQOBHF-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
CCOc1ccc([C@@H]2COc3ccc(Cl)cc3N2)cc1	96531188	QIHVTHJIEONKRQ-HNNXBMFYSA-N	289.762	4.284	0	40	CIAB	
CSc1ccccc1NC(=O)C1CCC(F)(F)CC1	128505687	GJPOYSNQSNCRLB-UHFFFAOYSA-N	285.359	4.173	0	40	CIAB	
CCOc1ccc(C(=O)N[C@@H](CC)c2ccccc2)cc1C	224208124	LUBHYZUHJYOQFN-KRWDZBQOSA-N	297.398	4.275	0	40	CIAB	
CC[C@H](NC(=S)Nc1cccnc1)c1ccc(C)c(C)c1	225712856	MZHUFPLBBULAFM-INIZCTEOSA-N	299.443	4.136	0	40	CIAB	
O=C(CCCCl)c1c(Cl)cccc1Cl	379589141	UYMHTBDXVZTDMI-UHFFFAOYSA-N	251.540	4.195	0	40	CIAB	
CC(C)CN1C(=O)/C(=C\c2cccs2)c2ccccc21	409117100	WMYAYJBHYJSLCU-GDNBJRDFSA-N	283.396	4.291	0	40	CIAB	
O=C(Nc1ccccc1C(F)(F)F)c1ccccc1F	183541	BRYCNOLOOGUBKP-UHFFFAOYSA-N	283.224	4.097	0	40	CIAB	
Cc1ccc(Nc2ccc(NCc3ccccc3)nn2)cc1	577131	UJKMFSKKCMULSN-UHFFFAOYSA-N	290.370	4.141	0	40	CIAB	
CN(C)CCCN1c2ccccc2[C@H]2C[C@@H]2c2ccccc21	1566282	VAYOMQGDMZZCNU-QZTJIDSGSA-N	292.426	4.361	0	40	CIAB	
Cc1nc(Nc2ccccc2C)c2ccsc2n1	1584290	LJXFUEPLTCYKFQ-UHFFFAOYSA-N	255.346	4.052	0	40	CIAB	
COc1ccc(NC(=O)C23CCC4C[C@H](C[C@@H](C4)C2)C3)cc1	2364242	LNICCFUSYNLUIT-YYHKSVKZSA-N	299.414	4.240	0	40	CIAB	
COc1ccccc1C(=O)CCc1cccc(Cl)c1	2517216	KHFNISJTLKWLOV-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
Fc1ccc2nc(NCc3ccccc3)sc2c1	2633228	AASSTUSOWJMKQD-UHFFFAOYSA-N	258.321	4.048	0	40	CIAB	in-vitro
COc1cc2c(cc1NC(=O)C(C)C)oc1ccccc12	3135804	NMHAGQFFZHFDJB-UHFFFAOYSA-N	283.327	4.189	0	40	CIAB	
Cc1ccc([C@@H]2C[C@H](O)[C@H](C)[C@H](c3ccc(C)cc3)N2)cc1	4176957	XUTBFEKNQJBEOI-MVJPYGJCSA-N	295.426	4.076	0	40	CIAB	
CCCCCC[C@H](C)NC(=O)Cn1ccc2ccccc21	4608225	RARTUTLKKAKGNE-HNNXBMFYSA-N	286.419	4.116	0	40	CIAB	
O=C(OC/C=C/c1ccccc1)c1cc2ccccc2[nH]1	5531582	DFESULPLQIFTMM-RMKNXTFCSA-N	277.323	4.038	0	40	CIAB	
CCCCOc1ccc2c3c(c(=O)oc2c1C)CCCC3	5554566	SOBRZHQKVDKPPC-UHFFFAOYSA-N	286.371	4.159	0	40	CIAB	
Cc1c(C(=O)Nc2nccs2)oc2c(Cl)cccc12	6587280	UGYBZLUBNABDIM-UHFFFAOYSA-N	292.747	4.103	0	40	CIAB	
Cc1ccc(C)c(Oc2ncnc3sccc23)c1C	6602642	MDETYDAEMIRKHS-UHFFFAOYSA-N	270.357	4.409	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)c1ccc(C)c(F)c1	9504102	SAXOKPJUHGMWEX-UHFFFAOYSA-N	293.725	4.048	0	40	CIAB	
Cc1cccc(-c2nnc([C@@H](C)Nc3ccc(F)cc3)o2)c1	9603006	GISSMCNOMKQNEA-GFCCVEGCSA-N	297.333	4.357	0	40	CIAB	
CCOc1ccccc1NC(=O)Nc1cccc(C)c1	9882409	KKWNIBQGIUEZFG-UHFFFAOYSA-N	270.332	4.038	0	40	CIAB	
O=C(Cc1ccccc1)Nc1cc(Cl)cc2cccnc12	13012231	UPIZBUMZZDFKTO-UHFFFAOYSA-N	296.757	4.069	0	40	CIAB	
O=C1C[C@H](c2ccco2)Cc2nccc(-c3ccccc3)c21	14163988	VONGQRBEJWNPOF-CQSZACIVSA-N	289.334	4.254	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2ccc3oc(C)nc3c2)c1	15540362	IBNJJHQOHRFANC-UHFFFAOYSA-N	280.327	4.005	0	40	CIAB	
CC[C@@H](CNC(=O)/C=C/c1ccc(F)cc1)c1ccccc1	15541191	YITKRPYTLZVNNO-ISBHARSQSA-N	297.373	4.149	0	40	CIAB	
Cc1cccc(NC(=S)Nc2cc(F)cc(F)c2)c1	17515675	HKRKFZYKYVWYBR-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
Cc1ccc(N)cc1NC(=O)c1ccc(Cl)c(Cl)c1	20343455	IJBJQDKQOFDZRT-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
O=C1/C(=C/c2ccc[nH]2)c2ccccc2N1c1ccccc1	33168189	KGNDWGNZZCFOMJ-GHRIWEEISA-N	286.334	4.234	0	40	CIAB	
O=C(Cc1cccs1)c1ccccc1C(F)(F)F	38126043	LTUBNVLSFXBLJL-UHFFFAOYSA-N	270.275	4.192	0	40	CIAB	
O=C(O)c1oc2cc(Cl)ccc2c1-c1ccccc1	38342465	PJKPYMBVXIXFSZ-UHFFFAOYSA-N	272.687	4.451	0	40	CIAB	in-vitro
Cc1cc(C)c2oc(-c3ccc4nc(N)sc4c3)nc2c1	40542381	YKOYKJYKZXYWQX-UHFFFAOYSA-N	295.367	4.304	0	40	CIAB	
CC(C)Oc1ccc(NC(=O)C2(c3ccccc3)CC2)cc1	41513282	AADUYARKQITJJU-UHFFFAOYSA-N	295.382	4.144	0	40	CIAB	
Cc1cccc(CCC(=O)c2ccc(Cl)cc2)c1	43211953	LXNOOGAKVMGWLF-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
CC[C@@H](NC(=O)CSc1ccccc1)c1ccccc1	44850066	IEFHAHRTKKNZNZ-MRXNPFEDSA-N	285.412	4.046	0	40	CIAB	
Cc1c(F)cccc1NC(=O)Nc1cccc(F)c1C	51354574	JWHDYOGUGSDYAM-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
Cc1cc(C)c2c(Nc3cccc(C(=O)O)c3)ccnc2c1	53994846	WRPXZDDVEHOJPX-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
CC(=O)O[C@@H]1C[C@H](c2ccccc2)c2ccc(Cl)cc21	57218768	AKAOHRQUHQBUKN-NVXWUHKLSA-N	286.758	4.480	0	40	CIAB	in-vitro
CCCCN1CCCC[C@@H]1c1ccc(Cl)nc1C	72217924	JWZAATCXMVEBKG-CQSZACIVSA-N	266.816	4.371	0	40	CIAB	
CC[C@@H]1CCc2[nH]c3c(Br)cccc3c2C1	83728953	XVGMGGKOYMKZBI-SECBINFHSA-N	278.193	4.445	0	40	CIAB	
Cc1ccc(CN[C@H](C)c2c(C)nn(C(C)C)c2C)s1	95420463	GKBGWZWAMQYOCT-GFCCVEGCSA-N	291.464	4.302	0	40	CIAB	
CC[C@@H](C(=O)c1ccccc1OC)c1ccccc1	164102502	OWCNMSQFUGBOCM-CQSZACIVSA-N	254.329	4.072	0	40	CIAB	
CCC[C@@H](C(=O)OC)N1c2ccccc2C(C)=CC1(C)C	223217475	PNNQQWJEIPJQKJ-INIZCTEOSA-N	287.403	4.030	0	40	CIAB	
CCC(CC)C(=O)c1c(F)cc(Br)cc1F	229215867	RXFLYOOYADJTJU-UHFFFAOYSA-N	291.135	4.346	0	40	CIAB	
CCC[C@@H](C(=O)O)N1c2ccccc2[C@H](C)CC1(C)C	260619338	KBKFGTHARVACOM-DOMZBBRYSA-N	275.392	4.032	0	40	CIAB	
CC(=O)Nc1ccccc1SCc1ccc(C)cc1	409181350	BNTWDYPUWGCONJ-UHFFFAOYSA-N	271.385	4.246	0	40	CIAB	
CCCCCCc1ccc(C(=O)C(C)(C)OC(C)=O)cc1	575357631	UQBGWWWPLWLDSG-UHFFFAOYSA-N	290.403	4.334	0	40	CIAB	
CC(C)(C)OC(=O)Nc1cnc(Cl)cc1C(F)F	575629022	IICGLDXHBVQCKF-UHFFFAOYSA-N	278.686	4.020	0	40	CIAB	
FC(F)(F)c1nc2ccccc2nc1Oc1ccccc1	1382036	QTOFGGYJTGYPHM-UHFFFAOYSA-N	290.244	4.441	0	40	CIAB	
CCN(CC)C[C@H](O)c1cc(Cl)cc(Cl)c1Cl	1593662	RJFQHAKBDSHWTL-NSHDSACASA-N	296.625	4.022	0	40	CIAB	
O=C(CCC1CCCC1)Nc1cccc2ncccc12	2644573	XKUVYIHVWJZCMC-UHFFFAOYSA-N	268.360	4.144	0	40	CIAB	
Fc1ccccc1NC1=Nc2cccc3cccc1c23	3207171	QHOKIQUEWWUTJS-UHFFFAOYSA-N	262.287	4.483	0	40	CIAB	
Cc1ccc2c(CC(=O)Nc3ccc(F)cc3)coc2c1	3524925	LANXIGXYDANYHA-UHFFFAOYSA-N	283.302	4.062	0	40	CIAB	
Cc1ccc2c(c1/C=C/C=C/C(=O)O)[C@H](C)C[C@@H](C)C2	4392198	GCHCATJQYLAKIS-RPWMQPEBSA-N	270.372	4.335	0	40	CIAB	
C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)OCCC[C@H]12	6824723	ZOIFNRFEMHTFOL-JITAAIDCSA-N	290.447	4.367	0	40	CIAB	
CCc1cccc(NC(=S)Nc2ccc(OC)cc2)c1	7350799	LZBRFKWVJJLOKA-UHFFFAOYSA-N	286.400	4.067	0	40	CIAB	
CC(C)c1cccc(NC(=O)c2ccc(Cl)o2)c1	13012411	GFRZZANZHFDNEE-UHFFFAOYSA-N	263.724	4.309	0	40	CIAB	
c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1	13475730	FKVJGSPOLUAUNN-UHFFFAOYSA-N	279.427	4.184	0	40	CIAB	
O=C(CNc1cccc2ccccc12)Nc1ccc(F)cc1	15086280	AAKWHDFIFURRGS-UHFFFAOYSA-N	294.329	4.030	0	40	CIAB	
C[n+]1c(/C=C\c2ccc(Cl)cc2)ccc2ccccc21	17145611	SJTQWZKOFBNYJK-WQLSENKSSA-N	280.778	4.488	0	40	CIAB	
FC(F)(F)c1ccc(-c2ccnc(Cl)c2)cc1	20358051	QZJCMGUFPKZFGO-UHFFFAOYSA-N	257.642	4.421	0	40	CIAB	
C[C@H](NC1CCCC1)c1ccc(Br)s1	38001605	BLCDDBWGELDAFU-QMMMGPOBSA-N	274.227	4.104	0	40	CIAB	
Clc1cccc(Cl)c1-c1nc2ncccc2o1	39233184	JEVXZZNHXJRNBH-UHFFFAOYSA-N	265.099	4.197	0	40	CIAB	
Cc1cc(NCC(C)C)n2nc(-c3ccccc3)c(C)c2n1	40216670	XVYADYGMQQSXIA-UHFFFAOYSA-N	294.402	4.081	0	40	CIAB	
CCSCCN1CCCC[C@@H]1c1nc2ccccc2o1	79110807	DJOFLBFYBOZVCW-CQSZACIVSA-N	290.432	4.108	0	40	CIAB	
CC(C)(C)Oc1ccc(C(=O)c2cccc(F)c2)cc1	95916079	AOQUMKPQKVIDCI-UHFFFAOYSA-N	272.319	4.234	0	40	CIAB	
Cc1ccc2c(c1)OC[C@H](c1ccc(Cl)cc1)N2	96531332	BRYPCEFOHAKETK-CQSZACIVSA-N	259.736	4.194	0	40	CIAB	
C[C@]12CC3CC(NC(=O)C4CCCCC4)(C1)C[C@](C)(C3)C2	100980763	WDNLYPZYZCPQEW-NBLCHNQSSA-N	289.463	4.432	0	40	CIAB	
Cc1ccc([C@H](O)c2ccc3c4c(cccc24)CC3)cc1	158887072	VWSJUYXLPCVXJZ-FQEVSTJZSA-N	274.363	4.329	0	40	CIAB	
CCOc1ccc(Cl)cc1C(=O)Nc1ccccc1C	408588267	VKDNEFLRRLLTBN-UHFFFAOYSA-N	289.762	4.299	0	40	CIAB	
O=C(NC1CC1)c1ccc(CSCc2ccccc2)cc1	408866862	HBJDLYSCARPGMU-UHFFFAOYSA-N	297.423	4.012	0	40	CIAB	
Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(=CC2CC2)C3)cc1	1776008302	CGWDRRGCKQHEAC-ROUUACIJSA-N	281.399	4.098	0	40	CIAB	
Cc1cc(CCc2cc(C)c(O)c(C)c2)cc(C)c1O	1716988	BBABTMGRQYSJIG-UHFFFAOYSA-N	270.372	4.117	0	40	CIAB	
Cc1ccccc1C(=O)c1cccc(CN2CCCCC2)c1	2514991	KFGAYXMRSHKKLJ-UHFFFAOYSA-N	293.410	4.212	0	40	CIAB	
O=C(Cc1ccccc1)[C@H](c1ccccc1)N1CCCCC1	3845169	IQYUUNSUUQFPGM-FQEVSTJZSA-N	293.410	4.025	0	40	CIAB	biogenic
Cc1ccc(C(=O)Nc2ccc(C3CC3)cc2)cc1	4770866	NURLOTSQIQEFMS-UHFFFAOYSA-N	251.329	4.125	0	40	CIAB	
Cc1ccc(S[C@H]2C(=O)[C@]3(C)CC[C@H]2C3(C)C)cc1	4897017	CMLBTJJHSMPVLN-CPUCHLNUSA-N	274.429	4.481	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2nc3ccccc3s2)cc1	6272637	YMINJMBNLIGAAL-ZHACJKMWSA-N	294.379	4.257	0	40	CIAB	
COc1ccc(Nc2ccc(NC(=O)[C@H]3C[C@H]3C)cc2)cc1	8707286	TUPUJDIBSSYVPP-PXAZEXFGSA-N	296.370	4.033	0	40	CIAB	
Cc1cccc(NC(=O)Cc2ccc(Cl)s2)c1C	10061065	FGEHNJXNCDQZTR-UHFFFAOYSA-N	279.792	4.200	0	40	CIAB	
CC(C)C[C@@H]1C[C@H]2[C@H](O1)c1ccccc1OC2(C)C	12382190	SAYNSLVBCCNEBK-IVMMDQJWSA-N	260.377	4.350	0	40	CIAB	biogenic
CCc1ccc(NC(=O)c2cccc3cccnc23)cc1	13018590	CPBXNGJKZGAFPR-UHFFFAOYSA-N	276.339	4.050	0	40	CIAB	
C[C@H](NCc1ccccn1)c1cccc2ccccc12	19957220	HHFORQAVVULLGQ-AWEZNQCLSA-N	262.356	4.086	0	40	CIAB	
O=C(NCCC(c1ccccc1)c1ccccc1)C1CCC1	21870622	HAGRTBBFTCDMOE-UHFFFAOYSA-N	293.410	4.125	0	40	CIAB	
Cc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3	22463302	JVJBBWKSXDZQEI-UHFFFAOYSA-N	281.286	4.078	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)c1cc(F)ccc1F	22562587	KRTRNYRQOBYLJA-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
CCOc1ccc2ncc(Br)c(Cl)c2c1	41702294	HKIOCHWWMNQDEC-UHFFFAOYSA-N	286.556	4.049	0	40	CIAB	
CCc1ccccc1C(=O)c1cccc(Br)c1	43210150	FTZZNQXSRWVMBG-UHFFFAOYSA-N	289.172	4.243	0	40	CIAB	
COc1ccc(-c2cnc(SC)n2-c2ccccc2)cc1	44085319	IQVMTYGTJWBRDR-UHFFFAOYSA-N	296.395	4.270	0	40	CIAB	
CCc1cccc(NC(=S)N(C)c2cccc(C)c2)c1	72332205	DIGRVYLSNVQJSA-UHFFFAOYSA-N	284.428	4.391	0	40	CIAB	
O=C(CCc1ccccc1)c1sccc1Br	87568708	CNKFKKRAFYOREI-UHFFFAOYSA-N	295.201	4.326	0	40	CIAB	
FC(F)(F)c1ccnc2c(Br)cccc12	95470321	LXIPPSZRMNAIJJ-UHFFFAOYSA-N	276.055	4.016	0	40	CIAB	
COc1cccc(F)c1C(=O)c1ccc(Cl)cc1C	95916444	GSISUSZSRIUIIN-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
CCc1ccc(C(=O)c2ccc(F)c(Cl)c2)cc1	95916918	SAGFZJGXNSAHAI-UHFFFAOYSA-N	262.711	4.273	0	40	CIAB	
Fc1cccc(F)c1COc1cccc(Br)c1	96303068	GSPUBKJALOTENR-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2ccc(C)cc2C)cc1	224947803	JDDXDGRBPLAOAR-OAHLLOKOSA-N	267.372	4.103	0	40	CIAB	
Cc1cc(C)cc(C[C@@H](Sc2ccccc2)C(=O)O)c1	225037737	BXLPVEFDNVGZTI-MRXNPFEDSA-N	286.396	4.091	0	40	CIAB	
COc1ccc([C@@H](CC(C)C)NC(=O)C2CCCC2)cc1	225695076	WWBPNRGVQFTKHG-QGZVFWFLSA-N	289.419	4.089	0	40	CIAB	
Cc1nc2cc(C(=O)Nc3ccc(C)c(C)c3)ccc2s1	408980451	WQOOXOIWDCIACB-UHFFFAOYSA-N	296.395	4.474	0	40	CIAB	
CCC[C@H](C)C(=O)c1cc(F)cc(C(F)(F)F)c1	575361035	OOENXMNROAQXLW-QMMMGPOBSA-N	262.246	4.463	0	40	CIAB	
O=c1cc(-c2ccc(Cl)cc2)oc2ccccc12	58091	BUEVXCMRYKDSMY-UHFFFAOYSA-N	256.688	4.113	0	40	CIAB	biogenic,in-vitro
C[C@H]1C[C@H](c2nc(-c3ccccc3)cs2)CCO1	495540	BIXHKCSGAFJSKI-WCQYABFASA-N	259.374	4.093	0	40	CIAB	
CCCCSCC(=O)Nc1ccc(Cl)cc1C	1910768	OJVCLOLURIUBKF-UHFFFAOYSA-N	271.813	4.120	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1ccc(F)cc1F	2071995	LWRBLKULJJMQFL-JTQLQIEISA-N	255.308	4.120	0	40	CIAB	
O=C(O[C@@H]1CCCCC1=O)c1ccc(-c2ccccc2)cc1	2634685	UUCXWDTUGDAFQW-GOSISDBHSA-N	294.350	4.022	0	40	CIAB	
C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(C(F)(F)F)cc1	2644645	QVNQIDYSTHXUEK-ZWNOBZJWSA-N	285.309	4.014	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccccc2F)c(Cl)c1	2651096	CNBRRCLOEPWWJN-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
Cc1ccc(CSc2ccc(-c3ccco3)nn2)cc1	4357724	WXFFLYLXDMTJAK-UHFFFAOYSA-N	282.368	4.337	0	40	CIAB	
c1ccc(Nc2c(-c3ccccc3)nc3cnccn23)cc1	4597388	YEDCGDBCGNIOGJ-UHFFFAOYSA-N	286.338	4.140	0	40	CIAB	
CCc1ccc(C(=O)Oc2cccc3ncccc23)cc1	4682409	WVJHNGXFHMQMTR-UHFFFAOYSA-N	277.323	4.016	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)c1ccccc1Cl	5698840	SJGSHVQLIYDKKH-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
C[C@@H](C(=O)Nc1cccc2ccccc12)N1CCCCCC1	8488727	PNKTTXPHPPGYAA-HNNXBMFYSA-N	296.414	4.043	0	40	CIAB	
CCCCCC(=O)Nc1cc(NC(=O)CC)ccc1Cl	9141928	GWERRYODQVCUQW-UHFFFAOYSA-N	296.798	4.207	0	40	CIAB	
Fc1ccc(CN2CCC[C@H]2c2cc3cccnc3[nH]2)cc1	12236391	AOUQXIYVDUCXRX-KRWDZBQOSA-N	295.361	4.039	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccccc2Cl)cc1F	14201639	JJZCWTUSXYSJEG-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1ccc(C(=O)NC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc1	18045127	PCLFEDPZBYXECA-LGMBCPCJSA-N	297.442	4.474	0	40	CIAB	
Cc1ccc(NCCOc2ccc(Cl)cc2)c(C)c1	19737577	BJTMQTHPEUFQQJ-UHFFFAOYSA-N	275.779	4.448	0	40	CIAB	
O=C(CCn1ccc2ccccc21)NC1CCCCCCC1	21874318	YWPUAUQQTKCNIY-UHFFFAOYSA-N	298.430	4.261	0	40	CIAB	
FC(F)(F)c1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1	34512507	HZOJSIVIOZWJPG-UHFFFAOYSA-N	288.578	4.254	0	40	CIAB	
CCc1ccc(C(=O)c2c(F)cccc2Cl)cc1	37358138	GVUJQKAXGBZWPH-UHFFFAOYSA-N	262.711	4.273	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cccc(F)c2C)cc1F	51354549	RGJVJBAAGLWWCB-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
CCOc1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2C)cc1	59351569	UNEPAUQCXVTHAY-HNNXBMFYSA-N	297.398	4.193	0	40	CIAB	
Cc1c(F)cccc1NC(=S)Nc1cc(F)ccc1F	71326005	MCIPJUKIVLQYEN-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
CCOC(=O)c1ccc(-c2cccc(F)c2)nc1C(F)F	96529301	FJKOQGGUEJNEOP-UHFFFAOYSA-N	295.260	4.002	0	40	CIAB	
Oc1cccc(O)c1/N=N/c1cccc(Br)c1	101097753	UJZXTCBURWTYGB-CCEZHUSRSA-N	293.120	4.276	0	40	CIAB	
C[C@@H](NC(=O)c1cccc2ccccc12)[C@H]1C[C@@H]2CC[C@@H]1C2	101344250	XJRYSKXUKVVAET-NPNMTCQASA-N	293.410	4.394	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1	408705310	BXLYHOOJDYQNJJ-CHWSQXEVSA-N	297.826	4.029	0	40	CIAB	
Cc1ccc2cc(C(=O)O)n(Cc3cccc(Cl)c3)c2c1	585267023	FRPQPQOIKDYQIP-UHFFFAOYSA-N	299.757	4.350	0	40	CIAB	
Cc1ccsc1C(=O)N1c2ccc(F)cc2CC[C@@H]1C	999910	LQPLCMYJUICZAY-NSHDSACASA-N	289.375	4.177	0	40	CIAB	
O=C(O)c1ccc(-c2csc(-c3ccccc3)n2)cc1	1385519	CHNIYKMDFHSTOG-UHFFFAOYSA-N	281.336	4.175	0	40	CIAB	
CCC(=O)c1cc(F)c(N2CCc3ccccc3C2)cc1C	1424216	ZIPNFKJPFPQMKC-UHFFFAOYSA-N	297.373	4.290	0	40	CIAB	
Cc1ccc2nc(C[n+]3ccc4ccccc4c3)ccc2c1	1673075	WQGMCJPLHVUEBD-UHFFFAOYSA-N	285.370	4.032	0	40	CIAB	
CC(C)[C@@H](OC(=O)c1cccnc1)c1ccc(Cl)cc1	1843012	XPPXHQUWVYMTDM-OAHLLOKOSA-N	289.762	4.289	0	40	CIAB	in-man
O=C(CCc1cccc(F)c1)c1ccc(Cl)cc1	2517333	FCOQRGRPAHJGOD-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
CCc1nc(N2CCCC[C@H]2C)c2oc3ccccc3c2n1	2593343	GVXWMRXSRHJDKI-GFCCVEGCSA-N	295.386	4.317	0	40	CIAB	
CCCCc1ccc(NC(=O)Cc2ccccc2)cc1	6778804	AHGORAYPWLJERU-UHFFFAOYSA-N	267.372	4.210	0	40	CIAB	
Cc1nnc(SCc2ccc(-c3ccccc3)cc2)n1C	7235108	RPXYUNKWUHYSSA-UHFFFAOYSA-N	295.411	4.083	0	40	CIAB	
Cc1c(C(=O)N2c3ccccc3C[C@H]2C)oc2ccccc12	8074782	HQTGEGIYKYXZAV-GFCCVEGCSA-N	291.350	4.333	0	40	CIAB	
Cc1ccc(CCC(=O)NC2CCCCCCC2)cc1	10363405	WVCLEEUNWMBVPE-UHFFFAOYSA-N	273.420	4.157	0	40	CIAB	
Cc1cc(C)c2[nH]c(=O)c(CNc3ccccc3C)cc2c1	12492996	WRJNGZWXRVJWKU-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
S=c1[nH]cc(-c2ccccc2)n1Cc1ccccc1	13998999	KAVVVQZQAWVEKR-UHFFFAOYSA-N	266.369	4.261	0	40	CIAB	
Cc1ccc(C)c(CSc2nc(C)cc(C)n2)c1	16285066	HXPUVQRLONIKJN-UHFFFAOYSA-N	258.390	4.003	0	40	CIAB	
COc1ccc([C@@H](NC(=O)C2CCCCC2)C(C)C)cc1	19310800	RLSSEFWFBBPLMD-KRWDZBQOSA-N	289.419	4.089	0	40	CIAB	
O=C(Nc1cccnc1)c1ccc(-c2ccccc2)s1	27576755	ZAIAATHCJTYSTO-UHFFFAOYSA-N	280.352	4.062	0	40	CIAB	
COc1ccc(Nc2ncnc3ccc(Cl)cc23)cc1	32905143	HKMIUUJTLAIKNT-UHFFFAOYSA-N	285.734	4.035	0	40	CIAB	
CCCSCC(=O)c1ccc(Cl)c(Cl)c1	36179904	YARDUQODLBMOMV-UHFFFAOYSA-N	263.189	4.319	0	40	CIAB	
O[C@@H](c1cccc(C(F)(F)F)c1)C1CCCCC1	37532340	QZMFDIJIVJBNDC-CYBMUJFWSA-N	258.283	4.319	0	40	CIAB	
Brc1ccccc1COC1CCCCC1	38328447	SGBJWVCRXODYOU-UHFFFAOYSA-N	269.182	4.298	0	40	CIAB	
CCCCN1CCC[C@@H]1c1cccnc1NCC(C)C	72213259	YZJJVSGGTBAZQL-MRXNPFEDSA-N	275.440	4.087	0	40	CIAB	
Cc1nc(S)ccc1[C@H]1CCCCN1Cc1ccccc1	72218407	IIJBKSAZRZKKBM-QGZVFWFLSA-N	298.455	4.406	0	40	CIAB	
O=C(Nc1cccc(Nc2ccccc2)c1)C1CCC1	72622266	NHCFDJSHHNSMHT-UHFFFAOYSA-N	266.344	4.169	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(OC(C)(C)C)cc2)cc1	95916065	HBSJSVDITYQKGG-UHFFFAOYSA-N	268.356	4.403	0	40	CIAB	
FC(F)(F)[C@@H]1C[C@H]1c1ccc(Br)cc1	98091168	KJTTXTPFMGWOCS-DTWKUNHWSA-N	265.072	4.115	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2	102025522	VQRWDUMGQKOVHE-IJLUTSLNSA-N	263.768	4.023	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)Cc1cc(C)ccc1C	224391688	KVTPRJVRMAVMGF-MRXNPFEDSA-N	275.436	4.179	0	40	CIAB	
CCc1ccc(C(=O)NCc2ccc(-c3ccoc3)o2)cc1	575611557	WSSRKNRHDLAIJS-UHFFFAOYSA-N	295.338	4.032	0	40	CIAB	
CCc1nc2ccccc2n1Cc1ccccc1Cl	572661	GCGKHZCUIIUDFA-UHFFFAOYSA-N	270.763	4.300	0	40	CIAB	
CN(C(=O)c1ccccc1)c1nc(-c2ccccc2)cs1	882005	LHPKVYFPIMGYFA-UHFFFAOYSA-N	294.379	4.087	0	40	CIAB	
COc1cc(Cl)ccc1NC(=O)/C=C/c1ccccc1	1006302	RIZGKCOGDLUMDM-JXMROGBWSA-N	287.746	4.001	0	40	CIAB	
FC(F)(F)c1nc(Oc2ccccc2)c2ccccc2n1	1387544	HYATXJUKRNTWHG-UHFFFAOYSA-N	290.244	4.441	0	40	CIAB	
C[C@H](Oc1ccc(-c2ccccc2)c(F)c1)c1cc[nH]n1	1392779	UBAFDXPVXZRZDX-LBPRGKRZSA-N	282.318	4.356	0	40	CIAB	
CN(Nc1cccc(Cl)c1)c1cccc(Cl)c1	1556202	JABMEMXSFKNHOB-UHFFFAOYSA-N	267.159	4.457	0	40	CIAB	
O=C(O)c1ccc(COc2cccc(Cl)c2Cl)cc1	2521404	OTFSQNOVIQZJHD-UHFFFAOYSA-N	297.137	4.271	0	40	CIAB	
Clc1ccc(Oc2cnc3ccccc3n2)cc1	3015982	KJIDQTZXAZVXPJ-UHFFFAOYSA-N	256.692	4.076	0	40	CIAB	
O=C(Nc1ccc(F)cc1)Nc1ccc(F)c(Cl)c1	3157197	NPDHTLMSXBHPEF-UHFFFAOYSA-N	282.677	4.262	0	40	CIAB	
O[C@H](c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1	4254480	HZQMTMDGGMCBDI-CYBMUJFWSA-N	271.118	4.214	0	40	CIAB	
Cc1ccccc1NC(=S)Nc1cccc2ncccc12	8342379	BRNNLRFNJYRNPV-UHFFFAOYSA-N	293.395	4.352	0	40	CIAB	
CSc1ccccc1C(=O)NCCCc1cccc(C)c1	13672917	YGGHPPTXGFESAI-UHFFFAOYSA-N	299.439	4.080	0	40	CIAB	
CCOc1cccc(Oc2ccc(C(F)(F)F)cc2N)c1	14629541	ZCIOLFFPIVOLIN-UHFFFAOYSA-N	297.276	4.479	0	40	CIAB	
Cc1ccc([C@H](N)c2cccc(C(F)(F)F)c2)cc1	19968757	CAIRZEHPIUVCQJ-AWEZNQCLSA-N	265.278	4.062	0	40	CIAB	
C[C@H](N[C@H](C)c1cccnc1)c1cc2ccccc2o1	20127861	VBSXEAKTKPRQEO-OLZOCXBDSA-N	266.344	4.240	0	40	CIAB	
CCc1ccc(NC(=O)N[C@@H](C)c2ccc(F)cc2)cc1	20538125	WULRQEFDWCUQGF-LBPRGKRZSA-N	286.350	4.271	0	40	CIAB	
C=Cc1c(N)c(-c2nc3ccccc3s2)c2ccccn12	32611780	MPDPOECZHJBIHA-UHFFFAOYSA-N	291.379	4.441	0	40	CIAB	
Cc1c(-c2cn3cccc(O)c3n2)sc2ccccc12	32819559	APGNLUZICOHPOJ-UHFFFAOYSA-N	280.352	4.230	0	40	CIAB	
CCCCc1ccc(C(=O)c2ccc(Cl)nc2)cc1	45038780	NETFNRUZCKDQRG-UHFFFAOYSA-N	273.763	4.309	0	40	CIAB	
CC(C)N1CCC[C@H]1c1cccnc1Oc1ccccc1	72212199	PNSOVFKYNCGISX-KRWDZBQOSA-N	282.387	4.419	0	40	CIAB	
Cc1nc(S)ccc1[C@@H]1CCCCN1Cc1ccccc1	72218406	IIJBKSAZRZKKBM-KRWDZBQOSA-N	298.455	4.406	0	40	CIAB	
CCOc1ccccc1C(=O)c1ccc(Cl)cc1C	95916472	MDKMSLZNBPLFOC-UHFFFAOYSA-N	274.747	4.278	0	40	CIAB	
C[C@@H](NC(=O)Nc1ccc2c(c1)CCC2)[C@H]1C[C@@H]2CC[C@@H]1C2	102377514	WEIXNZMXKQYGCW-ZHCAMHROSA-N	298.430	4.122	0	40	CIAB	
O=C1c2ccccc2OC[C@H]1c1ccc(C(F)(F)F)cc1	103231154	GHQXDYKJXNHFKS-ZDUSSCGKSA-N	292.256	4.064	0	40	CIAB	
CC(C)CC(=O)c1ccc(Br)c(Cl)c1	167762205	ISJJUGKXZDQMPL-UHFFFAOYSA-N	275.573	4.331	0	40	CIAB	
CC[Si](CC)(CC)c1cccc(Br)c1F	196336047	CJOVLNSEQUBDFF-UHFFFAOYSA-N	289.264	4.304	0	40	CIAB	
CC[C@@H](NC(=O)Cc1cccc(Cl)c1)c1ccccc1	224393329	MQMYVVFMJHOYRT-MRXNPFEDSA-N	287.790	4.150	0	40	CIAB	
Cc1ccccc1[C@@H](NC(=S)Nc1cccnc1)C(C)C	225762597	QCYLMUMLVJRLTK-INIZCTEOSA-N	299.443	4.074	0	40	CIAB	
Cc1ccc2nc(Cc3ccccc3Cl)oc2c1	228956050	OQJGQRQGWCUHTJ-UHFFFAOYSA-N	257.720	4.380	0	40	CIAB	
CC[C@@H](C(=O)OC)N1c2cc(C)ccc2[C@H](C)CC1(C)C	260624833	VMJJWXDTFAWNQG-HIFRSBDPSA-N	289.419	4.039	0	40	CIAB	
CCC(F)(F)C(C)(C)CNc1ccc2nc[nH]c2c1	527706330	UOYFCVDNNYGTJV-UHFFFAOYSA-N	267.323	4.046	0	40	CIAB	
CCOC(=O)N[C@H]1c2ccccc2CSc2ccccc21	347583	VDAQMYWNQHPPPY-INIZCTEOSA-N	299.395	4.128	0	40	CIAB	
CCn1c2ccccc2c2cc(NCCCN(C)C)ccc21	1872358	FESITOSQGDHYSA-UHFFFAOYSA-N	295.430	4.178	0	40	CIAB	
Cc1cccc(NC(=O)C2(c3ccccc3)CCCC2)c1	2573553	BFAVPAKNECPUSW-UHFFFAOYSA-N	279.383	4.446	0	40	CIAB	
COc1cccc(C(=O)Nc2c(C)cccc2C(C)C)c1	3592079	NJLGRXBQSZESKY-UHFFFAOYSA-N	283.371	4.379	0	40	CIAB	
COC(=O)CCCCCCCCCCN1CCCCC1	4184451	QYVKNHQJACYNTP-UHFFFAOYSA-N	283.456	4.156	0	40	CIAB	
CCC[C@@H]1O[C@](CC)(c2ccccc2)OC[C@H]1CC	4748206	KWXJISXASFPTEY-HYVNUMGLSA-N	262.393	4.491	0	40	CIAB	
CC(=O)N/C=C(\c1ccccc1)c1c(C)[nH]c2ccccc12	4794938	LEGQANNJVBGQAR-SFQUDFHCSA-N	290.366	4.002	0	40	CIAB	
C[C@H]1Cc2ccccc2N1Cc1nc2ccccc2s1	7114851	KYDNRNBEYUTDKV-LBPRGKRZSA-N	280.396	4.248	0	40	CIAB	
CCCn1c(NC(=O)c2cccc(C)c2)nc2ccccc21	7796445	FWPFZBYAQQBDBV-UHFFFAOYSA-N	293.370	4.007	0	40	CIAB	
COc1ccc(CNc2cc(Cl)ccc2C)cc1	8728753	AUFLXMIJBAUENK-UHFFFAOYSA-N	261.752	4.269	0	40	CIAB	
O=C(NCC1(c2ccccc2)CCC1)c1ccccc1Cl	10221284	BWBYUTIPAKGEDX-UHFFFAOYSA-N	299.801	4.192	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(F)cc1Cl)c1ccc(F)cc1	15649047	GCVAMPTUSWJMLE-SECBINFHSA-N	295.716	4.109	0	40	CIAB	
C(=C\c1ccnc2ccccc12)\c1ccc2c(c1)OCO2	17323937	FHSFBUIJHLVPRQ-ALCCZGGFSA-N	275.307	4.134	0	40	CIAB	
CCc1ccc(O[C@H](C)CNc2ccc(F)cc2)cc1	19737685	YFVBAXWLFNBGMF-CYBMUJFWSA-N	273.351	4.268	0	40	CIAB	
Cc1ccc2c(NC(=O)/C=C/c3ccccc3)cccc2n1	21595712	TZEWVIBTOPALRF-ACCUITESSA-N	288.350	4.195	0	40	CIAB	
CCN(C(=O)Nc1ccccc1)[C@H](C)c1cccc(OC)c1	32927847	GUKPWNCCLIAKIQ-CQSZACIVSA-N	298.386	4.310	0	40	CIAB	
Cc1ccc(CNCCc2c(C)[nH]c3ccc(C)cc23)cc1	36657767	JWUSOEOBXRCAMM-UHFFFAOYSA-N	292.426	4.425	0	40	CIAB	
CC[C@H](C)C(=O)Nc1ccc(-n2cnc3ccccc32)cc1	40040040	IPJZGBTYFBSZSY-ZDUSSCGKSA-N	293.370	4.010	0	40	CIAB	
COc1cccc(-c2nc3ccc(C)cc3s2)c1	45923532	JQAYBDHMOWPJKZ-UHFFFAOYSA-N	255.342	4.280	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)CC(C1CC1)C1CC1	49181678	AVVMRUAAKCLUPJ-UHFFFAOYSA-N	277.795	4.413	0	40	CIAB	
CCCC(=O)c1cc(C(F)(F)F)ccc1Cl	49838184	MYVDKNTTWZYXOH-UHFFFAOYSA-N	250.647	4.342	0	40	CIAB	
COc1ccc2cc(C(=O)CC(C)(C)C)ccc2c1	49955638	IUPMVZSGCUFMQR-UHFFFAOYSA-N	256.345	4.467	0	40	CIAB	
Clc1cccc(Cl)c1COc1ccc2c(c1)OCO2	60386811	OVUMWEWDHKHAOZ-UHFFFAOYSA-N	297.137	4.301	0	40	CIAB	
Cc1noc([C@H](C)SCc2ccc(F)cc2Cl)n1	72272737	SZWDGOJMLAPLGJ-ZETCQYMHSA-N	286.759	4.165	0	40	CIAB	
CCc1ccc(C(=O)c2ccc(SC)cc2)cc1	89064248	MLCZUNSUPFANFS-UHFFFAOYSA-N	256.370	4.202	0	40	CIAB	
CCC[C@H]1O[C@@H](/C=C\c2ccccc2)OC[C@H]1CC	90424185	CKJHSDVFBVXZQX-HQUKFDPUSA-N	260.377	4.268	0	40	CIAB	
O=C(Cc1ccccc1Oc1ccccc1)C(F)(F)F	95634670	IVYKNIALXHMWRS-UHFFFAOYSA-N	280.245	4.153	0	40	CIAB	
Cc1cc(F)ccc1C(=O)c1c(F)cccc1Cl	95916992	MDQXOKRZBJMJJI-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
O=Cc1ccc(Oc2ccccc2)c(Br)c1	95929116	ZGVFEKMOKLMLSI-UHFFFAOYSA-N	277.117	4.054	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)[C@H](C)c1ccccc1	96319179	YKHYQUKCXLWENZ-LLVKDONJSA-N	289.762	4.091	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2ccc(F)cc2)cc1C	96621741	CNEOOYYGBVCHJK-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1F)Nc1ccccc1Cl	223155510	SIHMNVBSZJFVAF-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
CC[C@H](C(=O)O)N1c2ccc(Cl)cc2[C@@H](C)CC1(C)C	223197998	SSEAPYNEHUXCBE-GXFFZTMASA-N	295.810	4.295	0	40	CIAB	
Cc1ccc(C(=O)NC(C)(C)CC(C)(C)C)c(C)c1	225057273	WQTXYSZUPFDOQL-UHFFFAOYSA-N	261.409	4.248	0	40	CIAB	
CCC[C@@H](C(=O)O)N1c2cc(C)ccc2[C@H](C)CC1(C)C	260619478	NBRLPKARUPJNFD-HIFRSBDPSA-N	289.419	4.341	0	40	CIAB	
CC(C)(C)C(=O)N[C@@H](c1ccsc1)c1cccs1	390827491	YPELCYSBRRIDAN-LBPRGKRZSA-N	279.430	4.061	0	40	CIAB	
CC(C)C1CCC(NC(=O)Nc2ccccc2)CC1	1669314	XNBLGCAIMHWDJN-UHFFFAOYSA-N	260.381	4.023	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(CN3CCCCC3)cc2)cc1	2514492	MJYNQTOKIIJFCO-UHFFFAOYSA-N	293.410	4.212	0	40	CIAB	
Cc1ccc(Nc2nc3ccccc3s2)cc1F	4205911	RTMGZIDBXNDCBK-UHFFFAOYSA-N	258.321	4.487	0	40	CIAB	
O=C(NC1CCCCC1)O[C@@H]1C[C@@]23CCC[C@@H]2[C@@H]1CC3	4828820	NIVUAVHMNBXEKL-HWMZRRJGSA-N	277.408	4.014	0	40	CIAB	
Clc1cccc(-c2ccc(CNCc3ccncc3)o2)c1	4942892	AYBHCUGJZAVCAZ-UHFFFAOYSA-N	298.773	4.285	0	40	CIAB	
Brc1ccc(Cc2nc3ccccc3o2)cc1	6118710	GAKVIUPIYZMQBR-UHFFFAOYSA-N	288.144	4.181	0	40	CIAB	
Cc1ccc(C)c(NC(=O)CCc2nc3ccccc3o2)c1	8273000	DTBMEKXYCAPWCQ-UHFFFAOYSA-N	294.354	4.016	0	40	CIAB	
O=C(NCC1(c2ccccc2)CCC1)c1ccc(Cl)cc1	11178147	VCMFYTRHHCWLJC-UHFFFAOYSA-N	299.801	4.192	0	40	CIAB	
Cc1ccc2c(c1)S[C@@H](C(=O)Nc1ccc(C)c(C)c1)C2	12619032	MIRVDCSZNZYQKF-QGZVFWFLSA-N	297.423	4.267	0	40	CIAB	
C[C@@H](c1cccs1)N(C)C(=O)Nc1ccc(F)cc1	12906710	KLCZGAIKPIWDRE-JTQLQIEISA-N	278.352	4.112	0	40	CIAB	
N=C(c1ccccc1)c1ccccc1C(=O)c1ccccc1	16968770	ODCMXZNPSNFHIR-UHFFFAOYSA-N	285.346	4.334	0	40	CIAB	
O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccoc1	18185639	BVVZWRNELXTYFG-UHFFFAOYSA-N	279.295	4.324	0	40	CIAB	
Cc1cccc(C(=O)N[C@H](C)c2cccc3ccccc23)n1	24906301	IKKPLBSWTIBUPN-CQSZACIVSA-N	290.366	4.034	0	40	CIAB	
c1ccc2c(c1)OCC[C@@H]2NCc1cc2ccccc2o1	26307834	CSAKWDRQROXPOM-INIZCTEOSA-N	279.339	4.046	0	40	CIAB	
CSC(=S)Nc1ccc(Cl)c(Cl)c1	33649355	YAHNYLGSSPTTAG-UHFFFAOYSA-N	252.191	4.053	0	40	CIAB	
CC[C@H](C(=O)c1ccc(F)cc1F)c1ccccc1	37354605	HZRGJRGSCUNCJX-ZDUSSCGKSA-N	260.283	4.341	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N[C@H](C)c1ccccc1	40095930	YSIJDMDRXXUOML-CQSZACIVSA-N	282.387	4.440	0	40	CIAB	
CC(=O)Nc1cccc([C@@H](C)NCc2ccc(C)c(C)c2)c1	44910805	SDQRZKJRYJRPFK-OAHLLOKOSA-N	296.414	4.113	0	40	CIAB	
CC(C)C(=O)O[C@@H](C(F)(F)F)C(C)(C)c1ccccc1	92718938	GECXWYNGVNSJPW-CYBMUJFWSA-N	288.309	4.094	0	40	CIAB	
CSc1ccc(C(=O)c2ccc(F)c(Cl)c2)cc1	95916165	UFZQNXNIPGSHDX-UHFFFAOYSA-N	280.751	4.432	0	40	CIAB	
CC[C@@H]1CCCCN1c1cc(N)cc(C(F)(F)F)c1	228922021	ZGQUFFQWWHEUMQ-GFCCVEGCSA-N	272.314	4.057	0	40	CIAB	
O=C1CC2(CCC2)Sc2ccc(Br)cc21	237990611	AJKUYMRGNAYPDX-UHFFFAOYSA-N	283.190	4.050	0	40	CIAB	
CCc1nc2cc(C(C)C)cc(Br)c2[nH]1	575423911	SNNNJTVJTZXQKB-UHFFFAOYSA-N	267.170	4.011	0	40	CIAB	
CCCC1(C)COC(c2ccc(Cl)cc2)OC1	1686293	ZGSGDHLTHDLFEW-UHFFFAOYSA-N	254.757	4.192	0	40	CIAB	
CN(C)CC[C@]12CCCC[C@@H]1CCc1ccccc12	2022088	OUYMNJSATUVSSG-SJLPKXTDSA-N	257.421	4.013	0	40	CIAB	
O=C(c1ccc(CN2CCCCC2)cc1)C1CCCCC1	2514540	HLIKRRNRSBSPSA-UHFFFAOYSA-N	285.431	4.436	0	40	CIAB	
O[C@@H](c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1	4254477	HZQMTMDGGMCBDI-ZDUSSCGKSA-N	271.118	4.214	0	40	CIAB	
O=C(c1ccccc1)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1c1ccccc1	4543093	YNDUNQKBWXIVNT-HCXYKTFWSA-N	274.363	4.475	0	40	CIAB	
C[C@H]1C[C@@H](N(N=O)c2ccccc2)c2ccccc2N1N=O	4678954	BSZFWCDOVXSQQG-BLLLJJGKSA-N	296.330	4.196	0	40	CIAB	
Cc1ccc(NC(=O)N[C@@H](C)CCc2ccccc2)cc1	6300390	FZMFCATZRXMNHM-HNNXBMFYSA-N	282.387	4.138	0	40	CIAB	
CCN(Cc1ccccc1)C(=O)Nc1ccc(C)cc1	6462950	ZCJIUMGJLUCSIL-UHFFFAOYSA-N	268.360	4.049	0	40	CIAB	
Cc1cccc(NC(=O)c2cn(C)c3ccccc23)c1C	7914942	POGBPQOUFCZMMD-UHFFFAOYSA-N	278.355	4.047	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2cc(C)ccc2C)cc1	10363213	MLQSMHUNWMLSBN-UHFFFAOYSA-N	267.372	4.183	0	40	CIAB	
CSc1cccc(NC(=O)N2[C@@H](C)CCC[C@@H]2C)c1	13320007	KZYQDPSFWYZOBO-RYUDHWBXSA-N	278.421	4.203	0	40	CIAB	
CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1cccc(C)c1	14013212	DAZAQGVJLHACKN-QGZVFWFLSA-N	283.371	4.100	0	40	CIAB	
Cc1ccc2c(CC(=O)N(C)c3ccccc3)coc2c1C	15348911	UGEUZARKSHKIBC-UHFFFAOYSA-N	293.366	4.255	0	40	CIAB	
Clc1ccc(COc2ccccc2CNC2CC2)cc1	16449607	NHZCTVHPBNHZLO-UHFFFAOYSA-N	287.790	4.171	0	40	CIAB	
Cc1cc(C)c(NC(=O)/C=C\c2ccccc2)c(C)c1	17021657	QQGNTDGNJKWWPV-KTKRTIGZSA-N	265.356	4.264	0	40	CIAB	
CCCCOc1ccc(C(=O)Nc2cc(N)ccc2C)cc1	19736108	UQLZOOQZKYRBLD-UHFFFAOYSA-N	298.386	4.008	0	40	CIAB	
O=C(c1ccc(Cl)cc1)N1CCC[C@@H]1c1ccsc1	32931104	JXLBJSXOQGKSPC-CQSZACIVSA-N	291.803	4.379	0	40	CIAB	
NCCCCCCCCCCCCCCC(=O)O	34552398	LDOUJNADNJHDOO-UHFFFAOYSA-N	257.418	4.101	0	40	CIAB	
COc1ccc(C(=O)c2cccc3ccccc23)cc1F	35423984	ZRXCXOVYJFSHCF-UHFFFAOYSA-N	280.298	4.219	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)c2ccccc2SC)cc1	42161498	ZAFFFFKWEMBAPM-ZDUSSCGKSA-N	299.439	4.462	0	40	CIAB	
O=C(O)/C=C/c1ccc(OCc2ccccc2)c(Cl)c1	44201154	NPZYUPNLJYMSOA-VQHVLOKHSA-N	288.730	4.017	0	40	CIAB	
Cc1ccc2nc(-c3ccc(C)c(N)c3)sc2c1	45923370	UOKYDPFBFMNDJL-UHFFFAOYSA-N	254.358	4.162	0	40	CIAB	
Cc1cc(-c2nc3c(C)cccc3s2)ccc1N	45946647	ZVOMSZOMVMJJOD-UHFFFAOYSA-N	254.358	4.162	0	40	CIAB	
CN(C(=O)C1(c2ccccc2)CCCC1)c1ccccc1	49046782	WIFBBPOMDDMPND-UHFFFAOYSA-N	279.383	4.161	0	40	CIAB	
CCC(=O)c1ccc(Sc2ccccc2)nc1C	72224221	UKXJAAXEWUBWSS-UHFFFAOYSA-N	257.358	4.134	0	40	CIAB	
COc1ccc(-c2nc3c(C)cc(C)cc3s2)cc1N	73635444	PJYWQOFPHORXGV-UHFFFAOYSA-N	284.384	4.171	0	40	CIAB	
CC(C)Sc1ccc([C@H](C)NCc2cccnc2)cc1	78411688	ZXBKPHVPLIVFDN-AWEZNQCLSA-N	286.444	4.433	0	40	CIAB	
C[C@H](N[C@H]1CC2(CCC2)Oc2ccccc21)c1ccccn1	95419202	HAGLOEOMHFVDDQ-YOEHRIQHSA-N	294.398	4.179	0	40	CIAB	
C[C@@H]1C[C@H](O)[C@H]([C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C[C@H]1C	100770032	UNCFQTHQEXAQIY-MIJZHBPMSA-N	264.453	4.492	0	40	CIAB	biogenic
O/C(=C\c1ncc(-c2ccccc2)cn1)c1ccccc1	101024858	HYXWSYXALKYKBR-BOPFTXTBSA-N	274.323	4.200	0	40	CIAB	
Cc1ccc([C@@H](C)[C@H](C)CNC(=O)OC(C)(C)C)cc1	225752571	TWYSSDKMKUPIDU-KGLIPLIRSA-N	277.408	4.259	0	40	CIAB	
CCC[C@@H](C(=O)OC)N1c2ccccc2[C@H](C)CC1(C)C	260619613	ORFHILXBGKDLQY-CJNGLKHVSA-N	289.419	4.121	0	40	CIAB	
c1ccc2sc(-c3ccc(CN4CCCC4)o3)nc2c1	505349694	LXYFHYYNHUSQJT-UHFFFAOYSA-N	284.384	4.152	0	40	CIAB	
Cc1ccccc1NC(=O)c1cc(F)c(Cl)nc1Cl	385080	MYKAIQSIYFXGSM-UHFFFAOYSA-N	299.132	4.088	0	40	CIAB	
FC(F)(F)c1ccc(-c2nnc(-c3ccccc3)o2)cc1	385325	SQDUJUPAOYJRKY-UHFFFAOYSA-N	290.244	4.422	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)N1N=CC[C@H]1c1ccccc1	536222	YFYUTSZMMSKXMW-HNNXBMFYSA-N	299.761	4.305	0	40	CIAB	
CCCCCN[C@@H](Cc1ccccc1)c1ccc(O)cc1	1663954	GEYBPNLMSSYMJW-IBGZPJMESA-N	283.415	4.456	0	40	CIAB	
O=C(c1ccc(Cl)cc1)[C@H]1N=NC[C@H]1c1ccccc1	4726260	OFFITTOITABXEU-GJZGRUSLSA-N	284.746	4.141	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@@H](C)Sc1ccc(Cl)cc1	6945503	KBQLQIKUDDIIMX-GHMZBOCLSA-N	285.840	4.125	0	40	CIAB	
Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(C)c(C)c2)c1	13710202	PBWWZEVPSIHKDB-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
Fc1ccc(NC(=S)Nc2ccccc2Cl)cc1F	13787512	GCAXEKSATVIWRM-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
CN(CCCC1CCCC1)Cc1nc(-c2ccccc2)no1	14981521	PGOXSAWBCOFTTF-UHFFFAOYSA-N	299.418	4.139	0	40	CIAB	
Brc1cccc(CNC2CCCCCC2)c1	16386196	KBSMRVZMHBXHBM-UHFFFAOYSA-N	282.225	4.262	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2C)cc1	25216173	LWZBXWXRWYFNBT-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
CCCCOC(=O)Nc1nc2c(C)cc(C)cc2s1	28250392	FLFXEHVPJIFRFZ-UHFFFAOYSA-N	278.377	4.262	0	40	CIAB	
Cc1nc(-c2ccc(NC(=O)c3ccc(C)s3)cc2)co1	32776577	HAQJJYRJUVLKJS-UHFFFAOYSA-N	298.367	4.272	0	40	CIAB	
COc1ccc(F)cc1C(=O)c1ccc(Cl)c(Cl)c1	37362430	AIJMESLXUUXJSQ-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
Cc1cc([C@@H]2CCCN2Cc2ccc(C(C)C)cc2)on1	47273586	NMKRWOYJAJLBNS-KRWDZBQOSA-N	284.403	4.444	0	40	CIAB	
Cc1ccc(Oc2ncnc3ccsc23)cc1C	48391379	LERJVRWUJJYQNN-UHFFFAOYSA-N	256.330	4.100	0	40	CIAB	
Cc1ccc(C(=O)c2cc(F)cc(Cl)c2)cc1F	95916205	RNFRFLSUBKASER-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CCO[C@@H](C)c1noc(CSc2ccc(Cl)cc2)n1	96407118	VKHJGLNXQDARFQ-VIFPVBQESA-N	298.795	4.113	0	40	CIAB	
Cc1cccc2cc(C(=O)Nc3c(F)cccc3F)oc12	148160441	MSUJDOPULRIGJS-UHFFFAOYSA-N	287.265	4.272	0	40	CIAB	
Cc1ccc(C)c(NC(=O)Cc2ccc(Cl)cc2F)c1	223102208	SXGWQHPGNDNBDN-UHFFFAOYSA-N	291.753	4.277	0	40	CIAB	
CCCCOc1ccc(NC(=O)[C@](C)(CC)OCC)cc1	225649234	XTFGPOYEGAOESH-KRWDZBQOSA-N	293.407	4.009	0	40	CIAB	
CNc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1	226271195	HOIZLSFVXUJIMR-UHFFFAOYSA-N	272.735	4.114	0	40	CIAB	
CC[C@@H](C(=O)c1cc(F)c(F)cc1F)c1ccccc1	233846919	IZQAWHKXXNAUPC-LLVKDONJSA-N	278.273	4.480	0	40	CIAB	
CCC[C@@H](C)C(=O)c1ccc(F)cc1C(F)(F)F	382692178	AGXFRJDGJBJVSD-MRVPVSSYSA-N	262.246	4.463	0	40	CIAB	
CC=Cc1ccc(OCc2ccccc2)c(OC)c1	1857775679	YKSSSKBJDZDZTD-UHFFFAOYSA-N	254.329	4.307	0	40	CIAB	
Cc1ccc(C(=O)c2oc3ccc(Cl)cc3c2N)cc1	386249	GULOSTCQURAUBJ-UHFFFAOYSA-N	285.730	4.208	0	40	CIAB	
CC(C)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1	409622	GCJIZWJNMWQAFD-UHFFFAOYSA-N	298.342	4.183	0	40	CIAB	
CC(C)CN(CC(C)C)C(=O)CCC1CCCC1	1466512	SJHHMKNDBXVEGA-UHFFFAOYSA-N	253.430	4.097	0	40	CIAB	
CC[C@@H](C)c1ccc(NC(=O)/C=C/c2ccco2)cc1	2748855	QXDBFVRPDDJMQP-OCHBPSSRSA-N	269.344	4.445	0	40	CIAB	
COc1ccc(/C=C\COc2ccc(C)cc2)cc1	4900520	ZNIKCGPQBGZKDN-ARJAWSKDSA-N	254.329	4.096	0	40	CIAB	
O=C(CSc1ccc2ccccc2c1)c1ccc[nH]1	6587458	VWCKATUZUJZAQD-UHFFFAOYSA-N	267.353	4.143	0	40	CIAB	
COc1cccc2cc(C(=O)Nc3ccccc3C)oc12	8960590	HSPAKHVJGFHOHO-UHFFFAOYSA-N	281.311	4.002	0	40	CIAB	
O=C(N[C@H](c1ccccc1)C1CC1)c1ccc(Cl)cc1	11201745	YDGBELHLJRWLSB-MRXNPFEDSA-N	285.774	4.221	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@H]2Cc3ccc(C)cc3S2)c1	12617071	QFJFNDIBVCFVOB-QGZVFWFLSA-N	297.423	4.267	0	40	CIAB	
Cc1ccc2[nH]c(C(=O)N(C)Cc3ccccc3C)cc2c1	12851975	CDGLFKZIXPEXOK-UHFFFAOYSA-N	292.382	4.057	0	40	CIAB	
O=C(CCc1cc2ccccc2o1)NCCC1=CCCCC1	13007793	CAOMPLQXICRTAO-UHFFFAOYSA-N	297.398	4.372	0	40	CIAB	
CCc1ccc(O[C@@H](C)c2nc3ccccc3[nH]2)cc1	15833558	XBAKEFRMGDXSGM-LBPRGKRZSA-N	266.344	4.265	0	40	CIAB	
CCCCCCNC(=O)OC1C2CC3CC(C2)CC1C3	16638028	MBKUIKULBCBUCE-UHFFFAOYSA-N	279.424	4.118	0	40	CIAB	
CC[C@H](Sc1ccc(Cl)cc1)C(=O)NCCC(C)C	20105037	SYJQRQFZAAJYMT-AWEZNQCLSA-N	299.867	4.373	0	40	CIAB	
CC(C)(C)C(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1	29841132	DHKSVLRRBBIGDL-GOSISDBHSA-N	293.410	4.207	0	40	CIAB	
O=C(c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl	37358710	WWNMPQMGUGAXFS-UHFFFAOYSA-N	293.149	4.159	0	40	CIAB	in-vitro
COc1ccc([C@H]2SCC(O)=Nc3ccsc32)cc1	71283546	IMULMAQLABUCQT-CYBMUJFWSA-N	291.397	4.181	0	40	CIAB	
CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc2[nH]ccc2c1	72221730	ZWBPPULOWKDHKW-HNNXBMFYSA-N	286.375	4.240	0	40	CIAB	
Cc1cccnc1NCc1ccc(OCC(C)C)cc1	72226349	XRINYSWVCWFARM-UHFFFAOYSA-N	270.376	4.037	0	40	CIAB	
Fc1cc(C(F)(F)F)cc2c(Br)ccnc12	72319646	UPPOSBLUBDMDNK-UHFFFAOYSA-N	294.045	4.155	0	40	CIAB	
CC(C)c1[nH]c2ncccc2c1CN(C)Cc1ccccc1	72393351	IZBSMXRQBIWNMZ-UHFFFAOYSA-N	293.414	4.318	0	40	CIAB	
CCCC[C@H]1CCC[C@H]1NCc1noc2c1CCCC2	95941286	VRISOXIEIITXNR-DZGCQCFKSA-N	276.424	4.002	0	40	CIAB	
CC[C@H](C)c1ccc(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cc1	102278464	QMYUZVLQEQHTQN-HPZZRFSDSA-N	269.388	4.351	0	40	CIAB	
O=C(Nc1ccc2sncc2c1)c1ccc(Cl)cc1	188233992	ORFYPRTZUZJPTB-UHFFFAOYSA-N	288.759	4.202	0	40	CIAB	
CC1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1	224970117	APIKPSDKJSZFCN-UHFFFAOYSA-N	293.410	4.155	0	40	CIAB	
CCCCOc1ccc(CN[C@@H](C)CC)cc1OCC	225157316	MXRBOUIMCNYJIP-AWEZNQCLSA-N	279.424	4.152	0	40	CIAB	
CCC[C@@H](C)C(=O)c1ccc(OC(F)(F)F)c(F)c1	575360624	NVDNGUUDZWIGMG-MRVPVSSYSA-N	278.245	4.343	0	40	CIAB	
CC(=O)Oc1cccc(C(=O)C[C@H](C)CC(C)(C)C)c1	575362154	IWGHVIWRPOULNJ-LBPRGKRZSA-N	276.376	4.257	0	40	CIAB	
CC(C)(C)Nc1c(-c2ccccc2)nc2ccccn12	320108	UKXFDYZCDMFHJU-UHFFFAOYSA-N	265.360	4.212	0	40	CIAB	
O=c1oc2cc3oc4c(c3cc2c2c1CCCC2)CCCC4	407236	RZNRQPHCBNYGFY-UHFFFAOYSA-N	294.350	4.297	0	40	CIAB	
CC(C)N(C(=O)c1ccc(C(C)(C)C)cc1)C(C)C	455460	OIILGPHXLHECCD-UHFFFAOYSA-N	261.409	4.243	0	40	CIAB	
c1ccc(-c2nc(NC3CCCC3)c3ccccc3n2)nc1	525137	LWJGEOHTCIXALU-UHFFFAOYSA-N	290.370	4.046	0	40	CIAB	
CNCC[C@@H]1Sc2ccccc2Oc2ccccc21	2021868	KZSNBUJWVBNROD-HNNXBMFYSA-N	271.385	4.235	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1cc(F)ccc1F	2378977	KVSVHCRYRYTMIX-UHFFFAOYSA-N	298.329	4.051	0	40	CIAB	
O=C(Cc1ccc(F)cc1)c1ccccc1Br	2579759	NSKKHSLDXYIHMI-UHFFFAOYSA-N	293.135	4.014	0	40	CIAB	
COc1cc2c(cc1NC(=O)C1CCC1)oc1ccccc12	3174401	SBJBSHWGCJZLQG-UHFFFAOYSA-N	295.338	4.333	0	40	CIAB	
O=C(/C=C/c1ccc(F)cc1)N[C@@H]1CCCc2ccccc21	3355537	VQLHAZLCORKBOO-LVMGUKCRSA-N	295.357	4.033	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3ccccc3c2)c(O)c1	3569968	FAIZVCSYXWMPHW-UHFFFAOYSA-N	277.323	4.106	0	40	CIAB	
CCCCCOc1ccc(C(=O)Cc2ccccc2)c(O)c1	5418797	QGZPAGQBLHLOSX-UHFFFAOYSA-N	298.382	4.387	0	40	CIAB	
CCc1nc2ccccc2n1CCOc1cc(C)ccc1C	6516545	TWHPWGYUPAOGJN-UHFFFAOYSA-N	294.398	4.295	0	40	CIAB	
CCC[C@H](C)C(=O)Nc1nc2c(C)cc(C)cc2s1	6627098	HKLUIZMTTIUWQJ-JTQLQIEISA-N	276.405	4.288	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)c1cc2c(s1)CCC2	7654270	FZEOTOXDOPNYHN-UHFFFAOYSA-N	277.776	4.143	0	40	CIAB	
Cc1cc(C)cc(OCCC(=O)Nc2cccc(C)c2C)c1	11637532	XIMDVGWOKJSSCJ-UHFFFAOYSA-N	297.398	4.328	0	40	CIAB	
c1ccc([C@H]2[C@H]3CCCC[C@@H]3[C@@H]2NCc2ccccn2)cc1	19373880	BNRPPXMGVYRABI-MUGJNUQGSA-N	292.426	4.144	0	40	CIAB	
Cc1csc(SCCCC(=O)c2ccc(F)cc2)n1	35184885	XHXUGXLQUGRHGL-UHFFFAOYSA-N	295.404	4.346	0	40	CIAB	
Cn1c(C(=O)Nc2ccc3ccccc3c2)cc2occc21	40267932	PYTXRWKLCOXYOJ-UHFFFAOYSA-N	290.322	4.177	0	40	CIAB	
CC(=O)c1sc(-c2ccccc2Br)nc1C	42288993	BLHKTKQSRMWGOV-UHFFFAOYSA-N	296.189	4.084	0	40	CIAB	in-vitro
CC[C@H](C)n1c(CCCCCN)nc2cc(Cl)ccc21	53994577	QSKSLCUNPPNCEO-LBPRGKRZSA-N	293.842	4.332	0	40	CIAB	
Clc1cccc([C@@H]2NCc3ccccc3-n3cccc32)c1	55008563	FEPWBNKZJMBZST-SFHVURJKSA-N	294.785	4.323	0	40	CIAB	
Fc1ccc2nc(Nc3nc4ccccc4o3)sc2c1	57352534	NDETYIFXKGJYSH-UHFFFAOYSA-N	285.303	4.320	0	40	CIAB	
Cc1nc(-c2ccc(NC(=O)N3CCCCCC3)cc2)co1	72280756	PLXPPEOUEBIBKA-UHFFFAOYSA-N	299.374	4.058	0	40	CIAB	
Cc1c(-c2ccc(Cl)cc2)n[nH]c1-c1ccccc1O	72333068	OIGVGJPCUXKTRY-UHFFFAOYSA-N	284.746	4.411	0	40	CIAB	
Brc1cncc(-c2nc3ccccc3s2)c1	73636046	XNGBZKHPRONQNZ-UHFFFAOYSA-N	291.173	4.121	0	40	CIAB	
Cc1nccn1CCCCN[C@H](C)c1cc2ccccc2o1	95423169	ZXSWQLDEPMAUDR-CQSZACIVSA-N	297.402	4.069	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccc(Cl)cc2C)s1	95727945	ZRCVPGVWWLTSGQ-ZDUSSCGKSA-N	252.766	4.100	0	40	CIAB	
CC(C)c1cc(Br)c2ncccc2c1	115152880	BOCLLRYLXAGRDJ-UHFFFAOYSA-N	250.139	4.121	0	40	CIAB	
O=C(c1ccc(Br)cc1Cl)C1CCC1	122157169	RSMJZJDHFAMMQV-UHFFFAOYSA-N	273.557	4.085	0	40	CIAB	
CCC[C@H](C)C(=O)c1c(F)c(F)c(F)c(F)c1F	233326320	VBHNFHVCMHRKGC-YFKPBYRVSA-N	266.209	4.001	0	40	CIAB	
C[C@@H](Cl)C(=O)c1ccc(Cl)c(C(F)(F)F)c1	382561128	LRXNTQQMOJARHM-RXMQYKEDSA-N	271.065	4.169	0	40	CIAB	
O=C(COc1ccccc1)c1ccc(F)cc1C(F)(F)F	394694610	MJPRTTIVXVAQCB-UHFFFAOYSA-N	298.235	4.106	0	40	CIAB	
Cc1cc(Cl)c(C(=O)Nc2ccc(F)cc2)c(Cl)n1	66238	PEEKRXDQNURTOX-UHFFFAOYSA-N	299.132	4.088	0	40	CIAB	
O=C(CCC1CCCC1)Nc1nc2ccccc2s1	362264	VGLOAJRZKIGHMG-UHFFFAOYSA-N	274.389	4.205	0	40	CIAB	
O=c1ccc(-c2ccc(Cl)cc2)cn1Cc1ccccc1	1499416	VJVDNUAMCHLFQR-UHFFFAOYSA-N	295.769	4.217	0	40	CIAB	
CC(C)(C)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1	1511988	UQNIJUOXXQBSBU-UHFFFAOYSA-N	294.807	4.448	0	40	CIAB	
Cc1cccc(C)c1C(=O)c1ccccc1CN1CCCC1	2515565	OLDHVUNNKZODQX-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
Cc1cccc(C(=O)Nc2cccc3ccc(C)nc23)c1	2748909	WVSRUEICROLNKW-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
Cc1ccnc(NC(=O)c2ccc(-c3ccccc3)cc2)c1	5331137	LRCDQHAJDNQSPX-UHFFFAOYSA-N	288.350	4.309	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ccccn1	5395306	NSSIIZBDILRZPG-FNORWQNLSA-N	293.153	4.040	0	40	CIAB	
CC[C@H]1C[C@H](CNC(=O)Nc2c(C)cccc2C)C1(C)C	5469089	YNOABPGZRXYNSS-LSDHHAIUSA-N	288.435	4.497	0	40	CIAB	
CC1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1	6263631	ZWJIABSRIFPCSU-UHFFFAOYSA-N	287.190	4.257	0	40	CIAB	
COc1ccc2c(CSc3ccccc3)cc(=O)oc2c1	7089641	BCHXAJAINJLQAL-UHFFFAOYSA-N	298.363	4.094	0	40	CIAB	
CCOc1cc(Sc2ccccc2)c(C=O)cc1OC	8729765	XRGMDJZFDJJPSG-UHFFFAOYSA-N	288.368	4.058	0	40	CIAB	
S=C(c1cccc(OCc2ccccc2)c1)N1CCCC1	9189012	CNRULTIFMCKBID-UHFFFAOYSA-N	297.423	4.037	0	40	CIAB	
CCC[C@H](C)NC(=O)c1ccccc1OCc1ccccc1	13687268	JJEFMJGDSLADRR-HNNXBMFYSA-N	297.398	4.184	0	40	CIAB	
O=[S@](Nc1ccc(-c2ccccc2)cc1)c1ccccc1	17014478	VNNRYKUANTUENV-OAQYLSRUSA-N	293.391	4.488	0	40	CIAB	
CC(C)CCOc1ccc(F)cc1Br	21519875	HOWKPYJVGPVZMB-UHFFFAOYSA-N	261.134	4.013	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1ccc(-n2cccn2)cc1	27917673	MXKMPSMMIIOLFH-CQSZACIVSA-N	285.391	4.027	0	40	CIAB	
O=C(COc1ccccc1)c1cc(Cl)ccc1Cl	35183891	AQZOXVIMTLHBPP-UHFFFAOYSA-N	281.138	4.255	0	40	CIAB	
FC(F)n1ccnc1CNc1cc(Cl)ccc1Cl	36804980	AULRFSSQULSMLL-UHFFFAOYSA-N	292.116	4.197	0	40	CIAB	
CC(=O)N1CCC[C@H]1c1nc(-c2ccccc2)c(C(C)C)o1	75144662	DNRBHOSICOZKRV-HNNXBMFYSA-N	298.386	4.148	0	40	CIAB	
O=C(Nc1cccnc1)N1CCCCC[C@@H]1c1ccccc1	77678430	DYQUYJMXBTVAMJ-QGZVFWFLSA-N	295.386	4.231	0	40	CIAB	
C[C@@H]1[C@@H](NCc2c(F)cccc2Cl)CCC[C@H]1C	100901814	WDEUUKKXKBLDLE-ZETOZRRWSA-N	269.791	4.393	0	40	CIAB	in-vitro
CC(C)CCNC(=O)CCc1ccc(Cl)cc1Cl	225371471	JYQHCJZPYCNXEN-UHFFFAOYSA-N	288.218	4.088	0	40	CIAB	
CCOc1ccccc1NC(=O)c1cc(C)c(C)cc1C	225638937	CRTFBWRROAXHDY-UHFFFAOYSA-N	283.371	4.263	0	40	CIAB	
CC1(NC(=S)Nc2ccccc2Cl)CCCCC1	225844402	RSXDDKMQURLBQI-UHFFFAOYSA-N	282.840	4.349	0	40	CIAB	
c1ccc(-c2ccc(-c3nnn4ccccc34)cc2)cc1	1557825	BGXYBXJJNOJZMT-UHFFFAOYSA-N	271.323	4.063	0	40	CIAB	
CCN(CC)CCC[C@H](C)Nc1ccnc2cc(C)ccc12	1586619	KMTUHBYPYWRVIJ-INIZCTEOSA-N	299.462	4.466	0	40	CIAB	
CCC(=O)Oc1ccc(-c2ccccc2)cc1Cl	1684265	MHEDOCNWCXXSLC-UHFFFAOYSA-N	260.720	4.322	0	40	CIAB	
O=C(O)/C(=C\c1ccc(Cl)cc1)c1ccc(F)cc1	3215146	CDSOETPFPCFBHL-ZROIWOOFSA-N	276.694	4.104	0	40	CIAB	
c1ccc(SCCCSc2ccccn2)cc1	4053265	XPISVAYLZPHFOW-UHFFFAOYSA-N	261.415	4.356	0	40	CIAB	
Clc1ccc2oc3c(N4CCCCC4)ncnc3c2c1	5164331	BROOZHCOHGVTHC-UHFFFAOYSA-N	287.750	4.020	0	40	CIAB	
CCCC[C@H](CN1CCCCC1)C(=O)c1ccccc1	6379815	VTNMRUFCVUYBPZ-QGZVFWFLSA-N	273.420	4.162	0	40	CIAB	
O=C(Cc1c[nH]c2ccccc12)OCc1cccc(Cl)c1	6384154	NOIOGMGGZMDNSC-UHFFFAOYSA-N	299.757	4.107	0	40	CIAB	
Cc1[nH]c2ccc(C(=O)N[C@H](C)c3ccccc3)cc2c1C	6661199	GHRBIYKYUDHLIS-CQSZACIVSA-N	292.382	4.276	0	40	CIAB	
Cc1ccc(NC(=O)CCSCc2ccccc2)cc1	7685287	NCYLNIFVAZXQSD-UHFFFAOYSA-N	285.412	4.257	0	40	CIAB	
C[C@H](c1cccs1)N(C)C(=O)Nc1ccc(F)cc1	12906706	KLCZGAIKPIWDRE-SNVBAGLBSA-N	278.352	4.112	0	40	CIAB	
O=C(N[C@@H]1CCc2ccccc21)c1cc2ccccc2s1	14373354	ZYVKTNFJNOESJV-OAHLLOKOSA-N	293.391	4.319	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)C1(c2ccccc2)CC1	14494667	WBXSNICZTNIUCA-UHFFFAOYSA-N	285.774	4.319	0	40	CIAB	
O=C(Nc1ccccc1)Nc1ccc(N2CCCCC2)cc1	18172531	NAPHRCRQXPUBBE-UHFFFAOYSA-N	295.386	4.321	0	40	CIAB	
Cc1ccc(/C(Cl)=C/C=[N+]2CCCCCC2)cc1	35586078	VFCFUEFOIDRMSP-YBEGLDIGSA-N	262.804	4.232	0	40	CIAB	
C[C@@H](NC(=O)C(C)(C)C)c1ccc(Cl)cc1Cl	36685009	LYDAQRLNFWJWDO-MRVPVSSYSA-N	274.191	4.217	0	40	CIAB	
c1ccc(CNCCc2cccc3ccccc23)cc1	37864225	ZPUKIQVKLCRTCW-UHFFFAOYSA-N	261.368	4.172	0	40	CIAB	
FC(F)(F)c1ccc(Cl)c(-c2ccncc2)c1	47212497	CYTHNPRWSZLPQF-UHFFFAOYSA-N	257.642	4.421	0	40	CIAB	
COc1ccc(Nc2ccnc3c(F)cc(F)cc23)cc1	54202447	DCVUQAVJMFRVDJ-UHFFFAOYSA-N	286.281	4.265	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1ccc(Br)nc1	72211577	HCXUKIAPNVOTKR-CYBMUJFWSA-N	297.240	4.171	0	40	CIAB	
c1ccc(Sc2ccc([C@H]3CCCCN3)cn2)cc1	72217614	KFZLRAMMDOWMAQ-OAHLLOKOSA-N	270.401	4.047	0	40	CIAB	
CC[C@@H](C)Oc1cc(C)c(Br)c(C)c1	95915449	UOHGXNJTKHWXMR-SNVBAGLBSA-N	257.171	4.243	0	40	CIAB	
CCc1ccc(CC(=O)N[C@@H](C)c2ccc(C)cc2C)cc1	225858721	YALUOHMQYWWHNI-INIZCTEOSA-N	295.426	4.286	0	40	CIAB	
Cc1cc([C@@H](O)c2c(C)ccc3ccccc23)ccc1N	226294594	BTFFIWCRXYBJNG-LJQANCHMSA-N	277.367	4.121	0	40	CIAB	
Cc1ccsc1-c1cccc(C(=O)C(F)(F)F)c1	228981822	OGJVJJQUUNGKTN-UHFFFAOYSA-N	270.275	4.469	0	40	CIAB	
O=C(CC1CCCCC1)Nc1cccc2[nH]ccc12	523381355	IMGJFYXLBSSGDE-UHFFFAOYSA-N	256.349	4.077	0	40	CIAB	
CCCCN1CCCC[C]1C(=O)Nc1c(C)cccc1C	1560407691	SPAAITNXQBCCOR-UHFFFAOYSA-N	287.427	4.060	0	40	CIAB	
CSC1=NC2(CCCCCC2)Cc2ccccc21	80299	RQORQCLFJBMJGT-UHFFFAOYSA-N	259.418	4.445	0	40	CIAB	
CCN(CCO)Cc1csc2ccc(C(C)(C)C)cc12	338836	WYIMISUFHIJOTF-UHFFFAOYSA-N	291.460	4.013	0	40	CIAB	
CCc1cc2c(=O)oc(-c3ccc(Cl)cc3)nc2s1	348632	VRHXRPIWXYQTCE-UHFFFAOYSA-N	291.759	4.132	0	40	CIAB	
CCOc1ccc(CNc2ccc(OC)c(Cl)c2)cc1	571462	VAHFRWSHAGJKOS-UHFFFAOYSA-N	291.778	4.359	0	40	CIAB	
O=C(Oc1ccc(-c2ccccc2)cc1)C1CCCC1	1017020	UAUIMJAKAZPSCB-UHFFFAOYSA-N	266.340	4.449	0	40	CIAB	
O=C(O)c1cc2c(c3c1CCCC3)CC[C@@H]1CCC[C@@H]21	1757293	YJUYSINWQDTACO-NWDGAFQWSA-N	270.372	4.094	0	40	CIAB	
OCCCn1c(-c2ccccc2)cc(=S)c2c1CCCC2	1889984	WDVWRYWSXGMUGL-UHFFFAOYSA-N	299.439	4.146	0	40	CIAB	
O=C(/C=C/c1ccccc1)OCc1ccc(Cl)cc1	2888441	FOODYNTWHCGGPW-DHZHZOJOSA-N	272.731	4.097	0	40	CIAB	
Cc1ccc(C(=S)Nc2ccc(Cl)cc2)cc1	3168158	MVTDYKYUUXHRDB-UHFFFAOYSA-N	261.777	4.436	0	40	CIAB	
Cc1cccc2sc(NC(=O)CC3CCCC3)nc12	3558910	UZZRSWNSFOEVMB-UHFFFAOYSA-N	274.389	4.124	0	40	CIAB	
CCC1CCC2(CC1)NN=C(c1ccc(C)cc1)S2	4535306	FBHFAIHAUZHMGF-UHFFFAOYSA-N	274.433	4.290	0	40	CIAB	
C1=NN(c2ccccc2)[C@H]2c3ccccc3CCC[C@H]12	4963763	WTWJCXPAYOCYFL-CRAIPNDOSA-N	262.356	4.186	0	40	CIAB	
Sc1ccccc1-c1onc2ccc(Cl)cc12	5032109	ZDULKGMJSWHXRT-UHFFFAOYSA-N	261.733	4.437	0	40	CIAB	
C[C@H](NC(=O)Nc1cn(C)c2ccccc12)c1ccccc1	5265706	HUJDSJAQWQBIQU-ZDUSSCGKSA-N	293.370	4.061	0	40	CIAB	
Cc1ccc(C)c(NC(=O)CNc2ccc(Cl)cc2)c1	5938377	UQSBCSPTSLALII-UHFFFAOYSA-N	288.778	4.007	0	40	CIAB	
CC[C@H](C)[C@@H](C(=O)Nc1ncc(C)s1)c1ccccc1	6969186	PPZMBZZDVVIREA-SMDDNHRTSA-N	288.416	4.220	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)c1ccc(Cl)o1	8744751	GNOFCICEYXEAMA-UHFFFAOYSA-N	270.115	4.147	0	40	CIAB	
CC[C@@H](NC(=S)Nc1ccccc1)c1ccccc1	13931510	ZAGWWURXHSLBHT-OAHLLOKOSA-N	270.401	4.124	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1ccc(Cl)s1	15992631	FZXRDAMUAVWUHQ-UHFFFAOYSA-N	265.765	4.271	0	40	CIAB	
O=[N+]([O-])/C(=C/C=C/c1ccccc1)c1ccccc1	16999200	YTKOEZZUXZYTFF-NJKRNUQASA-N	251.285	4.018	0	40	CIAB	
Cc1ccc(NC(=O)NCc2ccccc2F)cc1Cl	17023105	USONQDKZYXVQLG-UHFFFAOYSA-N	292.741	4.109	0	40	CIAB	
Cc1ccc([C@@H](N)c2ccc(Cl)cc2Cl)cc1	19804211	CEFQOHBALNYSIL-CQSZACIVSA-N	266.171	4.350	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2ccccc2C)c(C)c1	20108521	XRESNCFOAUIXSY-HNNXBMFYSA-N	267.372	4.103	0	40	CIAB	
Cc1ccc(C)c(NC(=O)Cc2cccc3cccnc23)c1	32874030	WAWBIUAJVWETOQ-UHFFFAOYSA-N	290.366	4.033	0	40	CIAB	
COc1cc(-c2nc3ccccc3[nH]2)ccc1OC(C)C	41005019	STXHSBRMDPNORT-UHFFFAOYSA-N	282.343	4.026	0	40	CIAB	
Cc1ccc(NC(=O)c2cc3cccc(C)c3o2)cc1	41306624	UNCDEKUKLXGPIQ-UHFFFAOYSA-N	265.312	4.302	0	40	CIAB	
CC(C)Oc1ccc([C@H]2CCCN2Cc2ccccc2)cn1	72211889	JYULHSDHESFLOM-GOSISDBHSA-N	296.414	4.206	0	40	CIAB	
CCOc1ccccc1NC(=O)[C@H]1[C@H]2CCCCC=C[C@@H]21	85420872	ZRVMNDIIRNBUOD-GRDNDAEWSA-N	285.387	4.016	0	40	CIAB	
C[C@H](NC(=O)CCC1CCCCC1)[C@H]1C[C@@H]2CC[C@@H]1C2	102236403	DRLPHXDOFBMGMZ-RKTXRCNFSA-N	277.452	4.288	0	40	CIAB	
CCCCc1c(C)nc2c(-c3ccccc3)c(C)nn2c1O	102598439	PBBXUXQTCZWEGE-UHFFFAOYSA-N	295.386	4.061	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)c1ccc(Cl)cc1	335447	DFZCWKCLJWTQRK-UHFFFAOYSA-N	296.153	4.254	0	40	CIAB	
CC(C)(C)c1coc2cc3oc(=O)c4c(c3cc12)CCC4	489442	PNYFVXIXUURNQW-UHFFFAOYSA-N	282.339	4.325	0	40	CIAB	biogenic
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2[C@H]3CC=CC[C@H]3CN21	519142	PVBRJYQZDMXBMF-BZIRYSOJSA-N	278.399	4.052	0	40	CIAB	biogenic
Cc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1	579329	ZGMBOJMNVGPYIL-UHFFFAOYSA-N	279.261	4.266	0	40	CIAB	
O=C(c1ccccc1)c1ccsc1C(=O)c1ccccc1	1763590	QUEFWBUXWDHRBJ-UHFFFAOYSA-N	292.359	4.210	0	40	CIAB	
O=C(Oc1cccc(F)c1)c1cccc2ccccc12	3283171	YSIGCLZDQDNLPC-UHFFFAOYSA-N	266.271	4.198	0	40	CIAB	
O=C(O)CC1(Cc2nc3ccccc3s2)CCCCC1	3440632	NEKZQVUKABHVDH-UHFFFAOYSA-N	289.400	4.264	0	40	CIAB	
O=C(Cc1ccccc1Cl)Nc1ccc(F)c(Cl)c1	3565778	WGLRYWNRBBKHMV-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1cccc(Br)c1	4241356	JDSRHMLEPCMXHS-UHFFFAOYSA-N	295.563	4.334	0	40	CIAB	
CC[C@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(C)O	4898908	HLZZWYXFUPJRKG-LWYYNNOASA-N	295.426	4.240	0	40	CIAB	
CCN(CC)CCSc1nc2c(C)cccc2cc1C	4929936	OUVNBAOIGDAIES-UHFFFAOYSA-N	288.460	4.286	0	40	CIAB	
CCCCCNCc1ccc(-c2ccc(F)cc2)o1	7261324	SXJNARIQRBORAE-UHFFFAOYSA-N	261.340	4.366	0	40	CIAB	
O=C(C[C@H]1C=CCC1)N[C@H](c1ccccc1)c1cccs1	9495693	DBILFEKENCCXLP-KBXCAEBGSA-N	297.423	4.310	0	40	CIAB	
C[C@H](NC(=O)C1CCCCC1)c1ccc(-n2cccc2)cc1	28221125	IWHYWZUBZBQQRY-HNNXBMFYSA-N	296.414	4.235	0	40	CIAB	
Cc1noc(C)c1CN[C@@H](c1ccccc1)C(C)(C)C	36994781	BUTXZOOHUVLTPK-INIZCTEOSA-N	272.392	4.168	0	40	CIAB	
C[C@H](CNC(=O)Nc1ccccc1Cl)c1ccccc1	43468203	RXGXWRUJLKFMCX-GFCCVEGCSA-N	288.778	4.265	0	40	CIAB	
Cc1cccnc1CN[C@@H]1CC=C(c2ccc(F)cc2)CC1	95466869	RFNMAXWLXDNPSR-GOSISDBHSA-N	296.389	4.255	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)c1c(F)cccc1Cl	95916299	NCYRMLCSLYOIRX-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
CC1(C)O[C@H]2c3ccccc3O[C@@]3(C)CC[C@H]1C[C@@H]23	100291553	YTVCRPDMRTXKHT-ONQXIZJVSA-N	258.361	4.104	0	40	CIAB	
C[C@H]1CCC[C@H](C)N1C(=O)c1cc(Cl)ccc1Cl	579682	UBXJJSMQCVVJMH-UWVGGRQHSA-N	286.202	4.397	0	40	CIAB	
O=C(OCc1cccc(C(F)(F)F)c1)c1ccccc1F	3243034	XAMXTXYKXHNDMA-UHFFFAOYSA-N	298.235	4.202	0	40	CIAB	
Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nccc3N2)cc1C	4291319	OBUIPHQKIZTUPO-QWHCGFSZSA-N	295.308	4.160	0	40	CIAB	
c1ccc(-c2nc(-c3ccccn3)c(-c3ccccn3)[nH]2)cc1	4622505	SMWMKVUCOWGNER-UHFFFAOYSA-N	298.349	4.201	0	40	CIAB	
Cc1ccccc1-c1nnc(/C=C/c2ccccc2)o1	4657188	JICMNCFLJOOBAQ-VAWYXSNFSA-N	262.312	4.215	0	40	CIAB	
CCC[C@@H](C(=O)NCc1ccc(C)cc1)c1ccccc1	5859888	FSGCGAOTHWLPQP-GOSISDBHSA-N	281.399	4.195	0	40	CIAB	
CCCCCn1c([C@H]2CCCO2)nc2ccccc21	7343607	MLHSPJRNUTZCNA-OAHLLOKOSA-N	258.365	4.078	0	40	CIAB	
Cc1ccc(O[C@H](C)c2nc(-c3ccc(C)cc3)no2)cc1	12654016	WUQOWZQERWLPCI-CQSZACIVSA-N	294.354	4.493	0	40	CIAB	
CC(C)Sc1ccccc1C(=O)NC1CCCCC1	20612802	WDRNGEWPXSBJKD-UHFFFAOYSA-N	277.433	4.250	0	40	CIAB	
O=C(NC1CCCCC1)c1ccccc1Nc1ccccc1	24045746	XOORXQIOBXWIPB-UHFFFAOYSA-N	294.398	4.493	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)CCc1ccccc1Cl	24815003	DSYBYLITUPULPW-UHFFFAOYSA-N	291.753	4.359	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1cc(C(C)(C)C)on1	28225588	ADNQSRIWBSCHNM-NSHDSACASA-N	266.385	4.127	0	40	CIAB	
O=C(c1cccc(Cl)c1)c1ccc(F)cc1Cl	61845538	DBWNVHQWSSWJKI-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
C[C@@H]1C[C@H]1C(=O)N[C@@H](CCc1ccccc1)c1ccccc1	71805107	WAWDGGPFVFIKCN-LZQZEXGQSA-N	293.410	4.133	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(F)c(Cl)c2)cc1F	95916166	SGDXPXGVRQPKOY-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CCCCCOc1c(F)cc(F)cc1C(=O)C(F)(F)F	100787201	ONXKJDAAYPDQAW-UHFFFAOYSA-N	296.235	4.279	0	40	CIAB	
C[C@@H](NC(=O)Nc1ccc2c(c1)CCC2)[C@@H]1C[C@@H]2CC[C@@H]1C2	102377507	WEIXNZMXKQYGCW-FAELENHSSA-N	298.430	4.122	0	40	CIAB	
CCc1ccc(CC(=O)Nc2c(C)cccc2CC)cc1	128235086	OSBOQIQIWYSIJM-UHFFFAOYSA-N	281.399	4.301	0	40	CIAB	
Fc1ccc(CNC(=S)c2cccc3ccccc23)cc1	408571757	FGYIUJYJJKFLJJ-UHFFFAOYSA-N	295.382	4.444	0	40	CIAB	
CC(C)(C)c1cc(CO)c2cc(C(F)(F)F)ccc2n1	685936815	ARGYXBVOMYZKAK-UHFFFAOYSA-N	283.293	4.043	0	40	CIAB	
CN(C(=S)SCc1ccccc1)c1ccccc1	110089	PSASNYKGRWXKIQ-UHFFFAOYSA-N	273.426	4.341	0	40	CIAB	
COc1cccc(NC(=O)C2CCC(C(C)(C)C)CC2)c1	2634675	FVQGEGHOYLXTTK-UHFFFAOYSA-N	289.419	4.486	0	40	CIAB	
CC(C)Oc1ccc(/C=C(/C(=O)O)c2ccccc2)cc1	4136940	QUKXCPZNKKAFAQ-SFQUDFHCSA-N	282.339	4.099	0	40	CIAB	
Brc1ccc(-c2csc(NC3CC3)n2)cc1	7274375	PLWZLCHBVHEYAB-UHFFFAOYSA-N	295.205	4.147	0	40	CIAB	
Cc1ccc(-c2csc(NC(=O)C3CCC3)n2)c(C)c1	7646375	LHYQABYKEXXGKU-UHFFFAOYSA-N	286.400	4.166	0	40	CIAB	
COc1cccc(NC(=O)c2oc3ccc(F)cc3c2C)c1	8210048	OQGXDSNWISCJLG-UHFFFAOYSA-N	299.301	4.141	0	40	CIAB	
COc1ccc2c(c1)CCC1=C2CC[C@@]2(C)[C@@H](O)CCC[C@@H]12	8617437	NVNOGUBWHDSNGO-SLFFLAALSA-N	298.426	4.356	0	40	CIAB	
Cc1c(Cl)cccc1NC(=S)N1C[C@H](C)C[C@@H](C)C1	13827303	YYWYZLTUHDYMMQ-GHMZBOCLSA-N	296.867	4.323	0	40	CIAB	
Nc1cc(Cl)ccc1NC(=O)c1cccc2ccccc12	19398904	OYCQZPJKRPOVRJ-UHFFFAOYSA-N	296.757	4.328	0	40	CIAB	
CC(C)c1nn(-c2ccccc2)c(N)c1-c1ccccc1	20636390	ANYINQRNMZEKDG-UHFFFAOYSA-N	277.371	4.245	0	40	CIAB	
CC(C)Oc1ccc(C(=O)Cc2nc3ccccc3o2)cc1	27061964	FFZXOZYFHCCWIT-UHFFFAOYSA-N	295.338	4.040	0	40	CIAB	
C/C(=C\C(C)(C)c1ccc(O)cc1)c1ccc(O)cc1	34095860	GGWYYLOIWHKAJM-OUKQBFOZSA-N	268.356	4.479	0	40	CIAB	in-vitro
CC[C@H](NCc1c(C)noc1C)c1cccc(Cl)c1	36921527	GTDPUPGIZBTMGQ-HNNXBMFYSA-N	278.783	4.186	0	40	CIAB	
Cc1cccc(C)c1NC(=O)N1CC[C@@H]2CCCC[C@H]2C1	40099262	WRMPSAWBVONDFV-HOTGVXAUSA-N	286.419	4.347	0	40	CIAB	
Cc1cccc(OCCCOc2ccc3ncccc3c2)c1	65206039	VJWJDPRERYOBIA-UHFFFAOYSA-N	293.366	4.391	0	40	CIAB	
c1ccc(-c2[nH]c3ccccc3c2[C@H]2CCCN2)cc1	73641569	CMKZJWXXYLZKDV-MRXNPFEDSA-N	262.356	4.259	0	40	CIAB	
Cc1noc(C)c1[C@H](C)N[C@H]1CCc2cc(Cl)ccc21	95968010	OTNSYZOJYMXMKI-VFZGTOFNSA-N	290.794	4.283	0	40	CIAB	
CC1=C[C@@H](C)[C@@](C)([C@@H]2O[C@H](C)CC(C)(C)O2)CC1	100743772	SCSBONVORAHFCA-KQTLUZQSSA-N	252.398	4.299	0	40	CIAB	
Cc1cc(Cl)c2nc(Br)sc2c1	215464057	SQDASBCTPKMILK-UHFFFAOYSA-N	262.559	4.021	0	40	CIAB	
Cc1ccc(O[C@@H](Cc2ccc(C(C)C)cc2)C(=O)O)cc1	225045094	LFSAFQCSNZIVIM-SFHVURJKSA-N	298.382	4.193	0	40	CIAB	
CC(C)Oc1ccc(NC(=O)C2(C)CCCCC2)cc1	225945733	RARLQKSRJJDDCU-UHFFFAOYSA-N	275.392	4.383	0	40	CIAB	
O=C(Nc1nc2c(Cl)cccc2s1)C1CCCCC1	364152	WLYWHHFSYCWKDQ-UHFFFAOYSA-N	294.807	4.469	0	40	CIAB	
O=C(O)c1c(OCc2ccccc2)ccc2ccccc12	571372	AOCAFDPSJAOBOD-UHFFFAOYSA-N	278.307	4.117	0	40	CIAB	
O=C(c1ccccc1)C12CCC3C[C@H](C[C@@H](C3)C1)C2	1557080	IPUHRYLUOPTOLV-NWPKHEMWSA-N	254.373	4.476	0	40	CIAB	
CC(C)(C)OC(=O)N1CCC(=Cc2ccccc2)CC1	2382868	WGZSNIGVDLBCLS-UHFFFAOYSA-N	273.376	4.101	0	40	CIAB	
CSc1ccc(Cc2ccc(Cl)cc2Cl)nn1	3052263	WUMFDUGXIUPYNO-UHFFFAOYSA-N	285.199	4.096	0	40	CIAB	
C1=CC[C@H]2[C@H](C1)CN1CCCc3c([nH]c4ccccc34)[C@H]21	4026711	XGOIUNFXMAIFSF-TYILLQQXSA-N	278.399	4.053	0	40	CIAB	
COc1ccc2nc(C)cc(Nc3ccccc3OC)c2c1	5986571	RRMMLRQFVGCFES-UHFFFAOYSA-N	294.354	4.304	0	40	CIAB	
CC(C)(C)NCc1ccc(-c2ccc(Cl)cc2)o1	6882569	SYZAQRMUKFYWCC-UHFFFAOYSA-N	263.768	4.488	0	40	CIAB	
Cc1ccc(C2=Nc3ccccc3S[C@@H](C(=O)O)C2)cc1	8550065	PSGKSSRAOZASQE-MRXNPFEDSA-N	297.379	4.065	0	40	CIAB	
C[C@H](NC(=O)Cc1ccccc1)c1ccc(C(C)(C)C)cc1	13674274	ZEKHBFCLKYYXMO-HNNXBMFYSA-N	295.426	4.404	0	40	CIAB	
Cc1ccccc1C(=O)NCc1ccc(Cl)cc1Cl	15303931	FMQCJQAGFIABOL-UHFFFAOYSA-N	294.181	4.232	0	40	CIAB	
Cc1ccc(C)c(CC(=O)Nc2ccc(C)c(Cl)c2)c1	20452491	RWMMFPSLCMKMBB-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
CC[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCCCC1	20456406	AQFWGDRPKWQKPP-AWEZNQCLSA-N	297.851	4.223	0	40	CIAB	
Cc1cccc(C)c1NC(=O)Cc1ccc2c(c1)CCCC2	23224293	DPPUMCKOIQVGEH-UHFFFAOYSA-N	293.410	4.363	0	40	CIAB	
N[C@@H]1C[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1	70452870	JCLUCLDXBZZIJD-GZMMTYOYSA-N	268.143	4.068	0	40	CIAB	
CC(C)CN1CCCC[C@H]1c1ccc(NC2CCC2)nc1	72213861	SMHOCCIDDJVLMV-KRWDZBQOSA-N	287.451	4.229	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@@H]1c1ccsc1	72221702	BAUPJUFIWMBCFV-GFCCVEGCSA-N	267.394	4.210	0	40	CIAB	
Cc1c2c(c(C)c3c1[C@@]1(C)C=C[C@@]3(C)O1)[C@]1(C)C=C[C@]2(C)O1	104229078	UPQFNUYRIKUQSP-FGYAAKKASA-N	294.394	4.364	0	40	CIAB	
Cc1cc(F)ccc1C(=O)Nc1cccc(Cl)c1	107611568	HDQQDTHOLXWXRT-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1ncc(CN2[C@@H](C)Cc3cc(F)ccc3[C@H]2C)s1	108155473	FQPFZENFXVNETH-WDEREUQCSA-N	290.407	4.098	0	40	CIAB	
COc1cccc(-c2nc3cc(C)c(C)cc3o2)c1OC	216869565	HPTIGBUCBPZISX-UHFFFAOYSA-N	283.327	4.129	0	40	CIAB	
Cc1cc(C)c([C@@H](C)NC(=O)Cc2cccs2)cc1C	223502143	WINFSTGDCFUSGN-CQSZACIVSA-N	287.428	4.093	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cccc(OC(C)C)c2)c(C)c1	224002922	NKAYJZCCQDVWNP-UHFFFAOYSA-N	297.398	4.272	0	40	CIAB	
Cc1ccccc1N(C(=O)c1ccc2ncoc2c1)C(C)C	252482309	DCTOOOFBCNNPKB-UHFFFAOYSA-N	294.354	4.191	0	40	CIAB	
S=c1oc2ccc(O[C@H]3CCCCO3)cc2s1	255190127	VDFVJJGGUKQLLW-NSHDSACASA-N	268.359	4.129	0	40	CIAB	
O=C(CCC1CCCC1)c1cccc(OC(F)F)c1	302239650	JZRJKFQMFGUZDP-UHFFFAOYSA-N	268.303	4.441	0	40	CIAB	
Cc1ccc(C2=NN[C@@H]([C@H](C)c3ccccc3)S2)cc1	409090210	LDIPPSBECSFNMA-CZUORRHYSA-N	282.412	4.123	0	40	CIAB	
O=C(O)C[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1	584641297	GIPGFZGEPQMULK-TXEJJXNPSA-N	287.334	4.122	0	40	CIAB	
Cc1cc(C)cc(CCC(=O)c2ccccc2C)c1	2517680	NXDHILIKOIZNSX-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
CSc1nc(C)c2c(n1)N(c1ccc(C(C)C)cc1)CC2	4052017	GGLCBRRMZVZEAX-UHFFFAOYSA-N	299.443	4.325	0	40	CIAB	
CCCc1nn(-c2ccccc2)c(N)c1-c1ccccc1	6947203	YIHZTPFJCWMLRD-UHFFFAOYSA-N	277.371	4.074	0	40	CIAB	
Clc1ccc(CNCc2cccc3[nH]ccc23)cc1	15423502	GWHWOCQBKMWDJS-UHFFFAOYSA-N	270.763	4.111	0	40	CIAB	
c1ccc(COc2ccc(CNc3ccccn3)cc2)cc1	19772548	AHHFGKDEPVNCOT-UHFFFAOYSA-N	290.366	4.273	0	40	CIAB	
FC(F)(F)c1ccc2ccc(Br)cc2n1	26896123	UUNVOMGLLKLGNZ-UHFFFAOYSA-N	276.055	4.016	0	40	CIAB	
Cc1ccc2[nH]c(C(=O)Nc3cccc(C)c3C)cc2c1	29107469	WJHJEZCKULLDNY-UHFFFAOYSA-N	278.355	4.345	0	40	CIAB	
COc1ccc(/C=C/c2nc3cc(C)ccc3o2)cc1	33798055	SIUNNQPGKNGTCU-UXBLZVDNSA-N	265.312	4.315	0	40	CIAB	
CC(C)(C)c1n[nH]c(N)c1-c1ccc(Cl)cc1Cl	34975880	BCDFWKFKOBNBSJ-UHFFFAOYSA-N	284.190	4.263	0	40	CIAB	
Cc1cccc(NC(=O)N[C@H]2CCC[C@H](C)C2)c1C	43135775	SUGWBVZTDNBROG-FZMZJTMJSA-N	260.381	4.004	0	40	CIAB	
Cc1cc(C)c2nccc(Nc3cccc(N)c3)c2c1	64875388	KOCDJDFKFDRPPH-UHFFFAOYSA-N	263.344	4.177	0	40	CIAB	
CCCCN1CCCC[C@H]1c1ccc(N2CCCC2)nc1	72215947	MIFPATWHHGVZIT-KRWDZBQOSA-N	287.451	4.009	0	40	CIAB	
CCCN(CCC)c1ncc([C@@H](O)c2ccccc2)cc1C	72222253	YMQCJUAVNVHXQA-SFHVURJKSA-N	298.430	4.098	0	40	CIAB	
CCCCOc1c(C)cc(Br)cc1C	95095299	POVYQQMWXVDSMW-UHFFFAOYSA-N	257.171	4.245	0	40	CIAB	
Fc1ccc(F)c(OC(Cl)(Cl)Cl)c1Cl	95215499	UEDBGTLLJHCDDO-UHFFFAOYSA-N	281.900	4.325	0	40	CIAB	
CC(C)(C)OC(=O)Nc1ccc(NCc2ccco2)cc1	95428640	YGLVWNBAMYKKSH-UHFFFAOYSA-N	288.347	4.239	0	40	CIAB	
CCOc1oc(-c2ccc(Cl)cc2)nc1C(F)(F)F	96171706	RJHMZJRIWOLMBE-UHFFFAOYSA-N	291.656	4.413	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)Cc2cc(C)ccc2C)cc1	224389653	MHNMXJKWENJTRR-INIZCTEOSA-N	295.426	4.286	0	40	CIAB	
O=C(Nc1ccccc1F)Nc1ccccc1Cl	391718	ULGYHDOPHWXLIF-UHFFFAOYSA-N	264.687	4.123	0	40	CIAB	
COc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	402905	DOLVDOAPSINHRR-AYBZRNKSSA-N	282.383	4.041	0	40	CIAB	biogenic,in-vitro
Cc1ccc2nc(C[n+]3cccc4ccccc43)ccc2c1	1666637	YIUOJEAUHGIASQ-UHFFFAOYSA-N	285.370	4.032	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1cccc(C)c1	2378882	BGWBCDKEGRSFQL-UHFFFAOYSA-N	276.376	4.081	0	40	CIAB	
CCOC(=O)CCC(=O)c1ccc(Oc2ccccc2)cc1	2378938	ANQMNRXYOVQFGC-UHFFFAOYSA-N	298.338	4.005	0	40	CIAB	
Cc1c(Cl)cccc1NC(=S)NC1CCCCC1	2784476	OQIRMKSPQDZOKG-UHFFFAOYSA-N	282.840	4.268	0	40	CIAB	
Cc1ccc(CNC(=O)C2CCC(C(C)(C)C)CC2)cc1	3330882	UBECDZSBFQNGTP-UHFFFAOYSA-N	287.447	4.464	0	40	CIAB	
Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1Cl	3549019	DXXGFWJZEAOWHK-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
CC(C)[C@H]1CC[C@H](C)[C@@](O)(CCc2ccccc2)C1	3846074	OLFOYXTWBOZBQG-RYQLBKOJSA-N	260.421	4.443	0	40	CIAB	
Cc1cc2cc(CNC(=O)CC3CCCCC3)ccc2n1C	4061459	VOMYJTUQPVZMKT-UHFFFAOYSA-N	298.430	4.073	0	40	CIAB	
CC(=O)O[C@H](C)CC[C@@H]1[C@H](C)CC[C@]1(C)C(C)C	4783316	MJTBKIUXGGLSGY-RRCSTGOVSA-N	254.414	4.427	0	40	CIAB	
Cc1cccc(OCCn2c(=S)[nH]c3ccccc32)c1	6533938	SXLRVSIKAKXSGF-UHFFFAOYSA-N	284.384	4.086	0	40	CIAB	
CCOC(=O)c1[nH]c2ccc(C)cc2c1-c1ccccc1	8228709	RMOBJFVTBFPYPY-UHFFFAOYSA-N	279.339	4.320	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(C)o1	13137616	ALTGMSIFEFGPLN-UHFFFAOYSA-N	283.249	4.168	0	40	CIAB	
CSc1cccc(NC(=O)N[C@@H]2CCCC[C@@H]2C)c1	13320134	OLXOJPLTXHZAIN-SMDDNHRTSA-N	278.421	4.109	0	40	CIAB	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=N)S	13545417	ABHZSCLGDWVDOY-UHFFFAOYSA-N	287.171	4.212	0	40	CIAB	
Clc1nc2ccccc2nc1Oc1ccccc1	15828848	VEDPYJFYMBLLBM-UHFFFAOYSA-N	256.692	4.076	0	40	CIAB	
CCc1ccccc1NC(=O)Nc1ccccc1C(C)=O	17008799	ZVLKRZLAPOGXQF-UHFFFAOYSA-N	282.343	4.096	0	40	CIAB	
Cc1cc(C)cc(NC(=O)Nc2ccc(F)cc2F)c1	18172541	IRMZHFONEFGLCH-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
CCCc1ccc(C(=O)CSc2ccccn2)cc1	34980621	DJPNGMHHPZRLTC-UHFFFAOYSA-N	271.385	4.009	0	40	CIAB	
CC[C@@H](C(=O)NC[C@H](C)c1ccccc1)c1ccccc1	40160130	JFUHSMFCSYLSMD-MAUKXSAKSA-N	281.399	4.100	0	40	CIAB	
Cc1ccc([C@H](O)c2ccccc2Br)cc1C	40241820	YDTRKRRRRYOSRA-HNNXBMFYSA-N	291.188	4.148	0	40	CIAB	
CNc1nc(Nc2ccc(Cl)cc2)nc2ccccc12	41146526	VKUOUEZLTJYQSR-UHFFFAOYSA-N	284.750	4.069	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N[C@@H]1CCC[C@H](C)C1	43155883	OUGBECSLSFLYIT-SWLSCSKDSA-N	274.408	4.258	0	40	CIAB	
Cc1cccc(C(=O)c2ccc(Oc3ccccc3)cc2)n1	45028484	RDSMKHJKWVETKR-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
Cc1cc(CNc2ccc3nc(C4CC4)sc3c2)no1	49488252	AAISDTKFJSSTSR-UHFFFAOYSA-N	285.372	4.082	0	40	CIAB	
CC[C@H](NC(=O)NC1CCCCC1)c1ccc(C)cc1	57580667	WBARXDGVPAAYLB-INIZCTEOSA-N	274.408	4.078	0	40	CIAB	
Cc1cccc(OCc2ccc(Br)cc2)c1	70236484	AXBOKUMXILHYEA-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	
Cc1cc(C)c(C(=O)c2ccc(F)cc2F)cc1C	86494101	PFSOQGOTXKABAG-UHFFFAOYSA-N	260.283	4.121	0	40	CIAB	
CCOC(=O)[C@@H]1C[C@@H]1c1ccc(-c2ccccc2)cc1	96179481	NEDCGJPIPIYLPR-IAGOWNOFSA-N	266.340	4.020	0	40	CIAB	
CCC(C)(C)NC(=S)Nc1ccc(C(F)(F)F)cc1	225644517	JANMSCXSLHFDRL-UHFFFAOYSA-N	290.354	4.180	0	40	CIAB	
C[C@@]12CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@H]1CC(=O)C2	253590555	HPGVUTVMDZKEBU-XHVLXZICSA-N	288.431	4.167	0	40	CIAB	
Cc1cc(C)c2c(=O)cc(-c3ccc(N(C)C)cc3)oc2c1	148641	KWWMDPALWQLCAD-UHFFFAOYSA-N	293.366	4.143	0	40	CIAB	
CCOC(=O)CCc1c(-c2ccccc2)[nH]c2ccccc12	1585517	XJSGIDHBPYIRRK-UHFFFAOYSA-N	293.366	4.331	0	40	CIAB	
O=C(c1ccccc1)[C@H]1CC=CC[C@@H]1C(=O)c1ccccc1	1651894	VJAXJFWMMZTLLB-ROUUACIJSA-N	290.362	4.335	0	40	CIAB	
CCc1ccccc1NC(=O)/C=C/c1ccc(F)cc1	1930557	LKCGDYUWWJKYOO-FMIVXFBMSA-N	269.319	4.040	0	40	CIAB	
c1ccc(C2=N[C@H]3SC(c4ccccc4)=N[C@H]3S2)cc1	5602734	SMTFZDYMKMKCSC-HOTGVXAUSA-N	296.420	4.026	0	40	CIAB	
Cc1sc2ncnc(N(C)C3CCCCC3)c2c1C	6560517	VQVOGAHOYLKHBL-UHFFFAOYSA-N	275.421	4.077	0	40	CIAB	
Fc1cc(F)cc(NC(=S)Nc2ccccc2Cl)c1	17515632	ZUADVFKTLWSFPT-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)C1[C@H]2CCC=CCC[C@@H]12	18154884	VSPPPJNKJJJHLX-YIONKMFJSA-N	275.779	4.271	0	40	CIAB	
CCCCCc1ccc(C(=O)c2ccccc2C(=O)O)cc1	34154225	RDQYZLXSZLXNJY-UHFFFAOYSA-N	296.366	4.349	0	40	CIAB	
c1cc(NC2CCCCCCC2)cc(-n2cccn2)c1	37127408	IZQJLOJUQGAPSJ-UHFFFAOYSA-N	269.392	4.397	0	40	CIAB	
CC(C)(CNC(=O)c1ccccc1)c1ccc(Cl)cc1	48813138	WVIKINSFIDLLRX-UHFFFAOYSA-N	287.790	4.048	0	40	CIAB	
Cc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1	71861483	WUGSWRXVGMYZNN-UHFFFAOYSA-N	275.351	4.078	0	40	CIAB	
Cn1ccc2ccc(NC(=O)CC3CCCCC3)cc21	82283392	HOKXZWXEIVEBSU-UHFFFAOYSA-N	270.376	4.087	0	40	CIAB	
Cc1ccc([C@@H](NC(=O)C(C)C)c2ccccc2)c(C)c1	223122721	QYYYVJGQUIIEOV-SFHVURJKSA-N	281.399	4.165	0	40	CIAB	
CC[C@H](C)N1c2ccc(C=O)cc2[C@@H](C)CC1(C)C	223183677	UHOSOKATWVEROA-STQMWFEESA-N	259.393	4.390	0	40	CIAB	
Cc1ccc(O[C@@H](C)C(=O)NC(C)(C)CC(C)(C)C)cc1	224268170	KPTLPOMVMPWPNJ-AWEZNQCLSA-N	291.435	4.093	0	40	CIAB	
CC(C)C(NC(=O)CCc1ccc(Cl)cc1)C(C)C	225302923	RZGUQTOMXVECOA-UHFFFAOYSA-N	281.827	4.069	0	40	CIAB	
O=C(c1cccc2ccccc12)C(F)(F)Br	394617717	LCCAFXAWWCFXSW-UHFFFAOYSA-N	285.087	4.010	0	40	CIAB	
c1ccc(Sc2ccc(-c3ccn[nH]3)cc2)cc1	1383333	NCVWHNZGWKXUAE-UHFFFAOYSA-N	252.342	4.228	0	40	CIAB	
Cc1cc(C)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1	1415744	ZKFBEVONWLYVNU-UHFFFAOYSA-N	289.791	4.266	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)o1	2738629	AKOLJRYYZUCKPS-UHFFFAOYSA-N	270.115	4.147	0	40	CIAB	
CC[C@H]1C[C@H](CC(=O)Nc2ccc(F)cc2)C1(C)C	3172146	JDQVMIUTDUYVDV-NWDGAFQWSA-N	263.356	4.227	0	40	CIAB	
CC(C)c1ccc(NC(=S)N2CCC[C@@H](C)C2)cc1	3425656	OYQVOMOGKKLRNS-CYBMUJFWSA-N	276.449	4.239	0	40	CIAB	
O=C1O[C@@H](c2cccc3ccccc23)c2ccccc21	4072267	HSRKFGNBWKOZQH-KRWDZBQOSA-N	260.292	4.100	0	40	CIAB	
O=C(c1ccccc1)N1N=C2CCCC[C@@H]2C12CCCCC2	5572827	HWUIVTBLWBTGAX-INIZCTEOSA-N	296.414	4.392	0	40	CIAB	
CCCc1nc(=S)c2c3c(sc2[nH]1)CCCC3	5643258	VTQUEKRWFBJGSR-UHFFFAOYSA-N	264.419	4.185	0	40	CIAB	
Cc1ccc(NC(=O)Cc2coc3ccc(C)cc23)cc1	6809728	BFRZXBQONPVSTB-UHFFFAOYSA-N	279.339	4.231	0	40	CIAB	
Cc1csc(NC(=O)c2cc3c(F)cccc3s2)n1	7039102	PYFULPMVTRYVNV-UHFFFAOYSA-N	292.360	4.058	0	40	CIAB	
Cc1ccc(NC(=S)NC2CCCCCC2)cc1	7529866	JPNLPEHAUZGJOM-UHFFFAOYSA-N	262.422	4.004	0	40	CIAB	
CCc1ccc(NC(=S)NCc2ccc(C)cc2)cc1	7560264	GOYQQOJOUWLLMT-UHFFFAOYSA-N	284.428	4.044	0	40	CIAB	
Cc1ccc(Oc2ccc(/C=C\C(=O)O)cc2)cc1C	11945271	XFVKISNONMQNSN-POHAHGRESA-N	268.312	4.194	0	40	CIAB	
Cc1ccc(NC(=O)NC2CCCCCCC2)cc1F	13320149	SCYXDTLHYPIBIT-UHFFFAOYSA-N	278.371	4.369	0	40	CIAB	
CCc1ccc(NCc2cccc3[nH]ccc23)cc1	15423580	DQOPSHSXDVXNSK-UHFFFAOYSA-N	250.345	4.342	0	40	CIAB	
CCOC(=O)c1ccccc1-c1nc2ccccc2s1	16183442	OOCXFHUXVBPJMT-UHFFFAOYSA-N	283.352	4.140	0	40	CIAB	
Cc1cc(C)cc(NC[C@@H](C)Oc2ccccc2)c1	19737754	AKAMNUCOZVVGPY-OAHLLOKOSA-N	255.361	4.183	0	40	CIAB	
CCC[C@H](C)N(C)C(=O)Nc1cccc2ccccc12	31099222	WSNLWSPMLGLYGF-ZDUSSCGKSA-N	270.376	4.492	0	40	CIAB	
CC(C)c1ccc(C(=O)c2c(F)cccc2F)cc1	36819426	MYLASQKCOQYZEM-UHFFFAOYSA-N	260.283	4.319	0	40	CIAB	
CC(=O)c1cccc(NC(=O)C[C@H](C)CC(C)(C)C)c1	36889635	DZIALJRIMNJGFW-LBPRGKRZSA-N	275.392	4.290	0	40	CIAB	
Clc1ccc(OCC[C@@H]2CCCCN2)c2ccccc12	42773350	XDQVRPXTDASMHO-ZDUSSCGKSA-N	289.806	4.404	0	40	CIAB	
Fc1cc(Br)c(Cl)c(C(F)(F)F)c1	63360951	IDLATXCEGJUIRI-UHFFFAOYSA-N	277.442	4.260	0	40	CIAB	in-vitro
Cc1onc(-c2ccc(-c3ccccc3)cc2)c1C(=O)O	70426674	UOGCGYJHEMXVGG-UHFFFAOYSA-N	279.295	4.015	0	40	CIAB	
CC[C@H](Nc1ccc(N2CCOC2=O)cc1)c1ccccc1	79029731	XBTVWGOQBZSWOY-KRWDZBQOSA-N	296.370	4.206	0	40	CIAB	
Cc1cc([C@H](O)c2cccn2C)ccc1-c1ccccc1	95728643	VRKFWFAENCRCRF-IBGZPJMESA-N	277.367	4.082	0	40	CIAB	
C[C@H]1C[C@H](C)CN(c2ccc(Br)cc2F)C1	95915687	NDTJELUVMCFVQR-UWVGGRQHSA-N	286.188	4.071	0	40	CIAB	
Cc1ccc(Br)cc1OC1CCCC1	166143490	MWXYJPDKALZIGS-UHFFFAOYSA-N	255.155	4.079	0	40	CIAB	
CCC[C@H](C(=O)O)N1c2ccc(F)cc2[C@@H](C)CC1(C)C	223216965	VUPPVTXNOWSKRK-XHDPSFHLSA-N	293.382	4.171	0	40	CIAB	
c1ccc([C@@H]2N[C@@H]3CCCC[C@@H]3Nc3ccccc32)cc1	255189595	QYIKVXFZSNMBBZ-OTWHNJEPSA-N	278.399	4.102	0	40	CIAB	
CC1(C)CN(C(=O)CCC2CCCC2)c2ccccc2O1	1517970736	GSUSOGNYQIKSBS-UHFFFAOYSA-N	287.403	4.161	0	40	CIAB	
O=C(CCC1CCCC1)Nc1cccc2cccnc12	364486	NTAYNSFQVXSTRL-UHFFFAOYSA-N	268.360	4.144	0	40	CIAB	
CN(C(=O)CSc1cccc(Cl)c1)c1ccccc1	1402849	ARFTYHFNHICAKI-UHFFFAOYSA-N	291.803	4.095	0	40	CIAB	
CC(C)[C@H](CCNCc1ccccc1)c1ccco1	2091908	OGBZWHNMZSPTQW-INIZCTEOSA-N	257.377	4.199	0	40	CIAB	biogenic
Cc1ccc(C)c(NC(=O)Cc2ccc(C)c(C)c2)c1	3478897	MTXVVIVABLYTQU-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
Cc1ccc([C@@H]2NCc3ccccc3-n3cccc32)c(C)c1	4036507	YATVRAHEOCHRGD-FQEVSTJZSA-N	288.394	4.287	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccc3nc(C)sc3c2)c1	4194886	RTJVQQHCKOPKAM-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
COc1cccc(-c2csc(-c3cccc(N)c3)n2)c1	4245327	RWYMGPVYWMKGTQ-UHFFFAOYSA-N	282.368	4.068	0	40	CIAB	
Cc1ccc(/C=C/c2nnc(-c3ccccc3)o2)cc1	4657201	PQHPYNGPKZJEBW-VAWYXSNFSA-N	262.312	4.215	0	40	CIAB	
Cc1ccc(C)c(OCC(=O)Nc2ccc(C(C)C)cc2)c1	5698278	GWNCCAQVHRWUHH-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
CCCCOc1c(Cl)cc(/C=C/C(=O)O)cc1OCC	5951563	NAOZDTLVWXPVDS-VOTSOKGWSA-N	298.766	4.015	0	40	CIAB	
CCOc1ccc(C(=O)O)cc1/C=N/c1ccc(C)cc1C	6963880	HOEZZYDCMLWSTA-YBFXNURJSA-N	297.354	4.151	0	40	CIAB	
Cc1ccc2oc(C(=O)Nc3c(C)cccc3C)cc2n1	8793879	XWHBYMVHMRDMCF-UHFFFAOYSA-N	280.327	4.005	0	40	CIAB	
CC(C)(C)c1ccc(C(=S)N2CCCCC2)cc1	9189018	LFQVWDVGRRNHRQ-UHFFFAOYSA-N	261.434	4.146	0	40	CIAB	
Cc1ccc(CNC(=O)C2(c3cccs3)CCCC2)cc1	12157429	ZKYQSKBSFPNOLY-UHFFFAOYSA-N	299.439	4.185	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1C(=O)/C=C/c1ccccc1Cl	13596360	OGLNMHWZWCULTG-OCHBPSSRSA-N	297.785	4.331	0	40	CIAB	
CCCCNC(=S)N[C@H](C)c1ccc(C(C)(C)C)cc1	13774847	WSWFMGCQXFKRSL-CYBMUJFWSA-N	292.492	4.309	0	40	CIAB	
CC(C)(C)c1cccc(Oc2ccc(F)cc2N)c1	14629917	QDRJLRIEDZDQLV-UHFFFAOYSA-N	259.324	4.498	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)Cc1ccc(F)cc1	15960936	XQEGHQPPNOGNBG-UHFFFAOYSA-N	285.362	4.132	0	40	CIAB	
C[C@H](NC1CCCC1)c1ccccc1Br	19883470	OMILHKKGDLKHFL-JTQLQIEISA-N	268.198	4.042	0	40	CIAB	
CC(C)c1ccc(CNc2ccc3c(c2)OCO3)cc1	19966215	NBDMBWGKVJRFNW-UHFFFAOYSA-N	269.344	4.151	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1cc(F)ccc1F	22562455	ZRIOVRYBVYJLIG-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
O=C(c1ccccc1OCc1ccccc1)C(F)(F)F	43505023	QKPBISDWKAOSQU-UHFFFAOYSA-N	280.245	4.011	0	40	CIAB	
C[C@H](c1ccc(Cl)cc1Cl)N(C)C(=O)C1CCC1	45076519	IFRBPOVLUWEQRO-SECBINFHSA-N	286.202	4.313	0	40	CIAB	
Cc1cc(C)cc(NC(=O)Nc2cccc(F)c2C)c1	51354485	VYBKKWOFUPAKLG-UHFFFAOYSA-N	272.323	4.395	0	40	CIAB	
CCCOc1ccc(C(=O)c2ccnc3ccccc23)cc1	83331790	HKGUTKQYFPZKDZ-UHFFFAOYSA-N	291.350	4.255	0	40	CIAB	
CC(=O)N1N=C(c2cccc(C)c2)C[C@H]1c1cccc(C)c1	95116822	LKVOVQIWJQPOLP-IBGZPJMESA-N	292.382	4.001	0	40	CIAB	
Fc1cc(OC(F)(F)Cl)cc(C(F)(F)F)c1	95215682	LJXLSABZGRTEIS-UHFFFAOYSA-N	264.552	4.012	0	40	CIAB	
O=C(c1cccc(-c2ccc(F)cc2)c1)C(F)(F)F	95728870	VOTKXYAUJOEPQM-UHFFFAOYSA-N	268.209	4.238	0	40	CIAB	
Clc1cc2[nH]ccc2cc1OCc1ccccc1	113277315	VJJYXPKMLPETDA-UHFFFAOYSA-N	257.720	4.400	0	40	CIAB	
O=C(O)c1sc2ccc(Br)cc2c1Cl	169808550	GWUHKRGPCWLPKL-UHFFFAOYSA-N	291.553	4.015	0	40	CIAB	
Clc1ccc(Cc2c(Cl)ncnc2Cl)cc1	225311668	HZWCNHGIJBLTHQ-UHFFFAOYSA-N	273.550	4.028	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)Cc2ccc(C)cc2C)cc1	225828232	AWOYFNBGOOMVPU-INIZCTEOSA-N	295.426	4.286	0	40	CIAB	
FC(F)(F)Sc1ccc([C@@H]2CCCCN2)cc1	575183611	IFVNZVKPSVTLID-NSHDSACASA-N	261.312	4.113	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)COc1ccc(C)cc1	3515428	MTBYEAUEGVSYBF-UHFFFAOYSA-N	297.398	4.137	0	40	CIAB	
CC1(C)[C@@H](C=Cc2ccccc2)CC[C@@]1(C)C(=O)O	3846017	JHNAXAWXCMJBGR-YOEHRIQHSA-N	258.361	4.227	0	40	CIAB	biogenic
Brc1ccc2nc(N3CCCCC3)sc2c1	4137879	ODLOQJNOPFZXLU-UHFFFAOYSA-N	297.221	4.049	0	40	CIAB	
Cc1ccccc1[C@H](OCCN(C)C)C1CCCCC1	5885413	QVMYGWMIBAYRRL-GOSISDBHSA-N	275.436	4.195	0	40	CIAB	
CCN(C(=O)CCC1CCCCC1)c1ccccc1	6205466	LTQQVCYFEVCSQM-UHFFFAOYSA-N	259.393	4.400	0	40	CIAB	
O=C(c1cccs1)n1c(=S)sc2ccccc21	6584588	GZMHHRATGDTJLV-UHFFFAOYSA-N	277.395	4.182	0	40	CIAB	
CCC(=O)c1ccc(OCc2cc(-c3ccco3)on2)cc1	9366140	YDGZUWQDOFALAF-UHFFFAOYSA-N	297.310	4.106	0	40	CIAB	
C[C@@H]1c2ccsc2CCN1C(=O)Nc1ccccc1F	10203821	PHHOUBMISMHZRO-SNVBAGLBSA-N	290.363	4.038	0	40	CIAB	
Cc1cccc(C(=O)N[C@H](C)c2cc(C)ccc2C)c1	10542766	PLBFCOSYVAJCLM-OAHLLOKOSA-N	267.372	4.103	0	40	CIAB	
O=C(c1cc2cc(Cl)ccc2o1)N1CCc2ccccc21	14245557	ZCILYSYPXHSCPM-UHFFFAOYSA-N	297.741	4.289	0	40	CIAB	
O=C(NCCC1=CCCCC1)C1(c2ccccc2)CCC1	25969950	MTTPLJVZQHJWRZ-UHFFFAOYSA-N	283.415	4.115	0	40	CIAB	
CCSc1ccccc1NC(=O)Nc1ccccc1	44846541	XGUJRIOAUTZISU-UHFFFAOYSA-N	272.373	4.443	0	40	CIAB	
Cc1nc(C[S@](=O)Cc2ccc(C(C)C)cc2)cs1	69705728	INNXJGIJCDDHQN-IBGZPJMESA-N	293.457	4.024	0	40	CIAB	
CN(c1ccccc1)c1ncccc1[C@@H]1CCCCN1C	72214273	IUDDEPOESKFJEW-KRWDZBQOSA-N	281.403	4.006	0	40	CIAB	
CCCCN1CCC[C@@H]1c1ccc2ncccc2c1	72221792	ODIGOGDKNFPEMU-QGZVFWFLSA-N	254.377	4.172	0	40	CIAB	
CCCCN(CCCC)C(=O)[C@@H](C)c1ccccc1	85423533	DJOXOFPAFGJCHJ-HNNXBMFYSA-N	261.409	4.219	0	40	CIAB	
O=[N+]([O-])/C=C/c1ccccc1OCc1ccc(Cl)cc1	197873956	WEXDMIRBWCOBAE-MDZDMXLPSA-N	289.718	4.166	0	40	CIAB	
CC[C@H](NC(=O)c1ccco1)c1ccc2c(c1)CCCC2	223023021	CDOYRFACJTVJBJ-INIZCTEOSA-N	283.371	4.040	0	40	CIAB	
CCCCSc1nnc(-c2ccccc2)n1CC(C)C	409095483	HYDLBSRAESUXDX-UHFFFAOYSA-N	289.448	4.493	0	40	CIAB	
Cc1ccc2c(c1)c(C)c(C(=O)O)n2CCC(C)C	585267085	HKGYQDFNGKKJCQ-UHFFFAOYSA-N	259.349	4.002	0	40	CIAB	
CC(C)(C)OCCCC(F)(F)C(F)(F)Br	1083807019	QNOLZSGETSHMMG-UHFFFAOYSA-N	295.114	4.205	0	40	CIAB	
Cc1cc2c(cc1C)CN(c1ccccc1Cl)C2	559655	DKDZZJCGABWCIP-UHFFFAOYSA-N	257.764	4.477	0	40	CIAB	
CC(C)[C@H]1O[C@H](c2ccccc2Cl)OCC1(C)C	1631368	HSNQKHLDFUPCMG-ZIAGYGMSSA-N	268.784	4.436	0	40	CIAB	
CC[C@@H](C(=O)Nc1ccc(C)cc1)C1CCC(OC)CC1	3845069	IVIOKUZXTVAJHT-BDVYOWHSSA-N	289.419	4.165	0	40	CIAB	biogenic
CCCCC[C@H](C)NC(=O)/C=C/c1ccc(C)cc1	4611423	DHNQBWWSDXWIEY-LHNRBYRGSA-N	259.393	4.093	0	40	CIAB	
CC(=O)OCCCCCCCCCCCCCCO	4803747	QEWQEZSOVGFLGU-UHFFFAOYSA-N	272.429	4.223	0	40	CIAB	
O=C1CCCc2nc3ccccc3c(-c3ccccc3)c21	7847267	MCXZEDOYZLGGOG-UHFFFAOYSA-N	273.335	4.421	0	40	CIAB	in-vitro
CC(C)Sc1ccccc1C(=O)Nc1ccccc1	8499966	JXRLBCIWHQQQCE-UHFFFAOYSA-N	271.385	4.439	0	40	CIAB	
Cc1nn2c(Cl)cc(C(C)C)nc2c1-c1ccccc1	12421743	OHBJINVZMFTQID-UHFFFAOYSA-N	285.778	4.482	0	40	CIAB	
CCOc1ccc(C(=O)Nc2c(C)cccc2C)cc1C	13582261	ODVQQODMJHFPHT-UHFFFAOYSA-N	283.371	4.263	0	40	CIAB	
C[C@H]1C[C@@H](C)CN(C(=S)Nc2ccc(Cl)cc2)C1	13827152	GUYIESZPBFEICA-PHIMTYICSA-N	282.840	4.015	0	40	CIAB	
COc1c(C)cccc1C(=O)Nc1ccccc1C(C)C	14258127	CXHBPTYDLKZNLM-UHFFFAOYSA-N	283.371	4.379	0	40	CIAB	
COc1cc(-c2csc(C3CC3)n2)ccc1OC(F)F	32808932	WPDHRAIOQUADBP-UHFFFAOYSA-N	297.326	4.298	0	40	CIAB	
C[C@@H](c1cccs1)N(C)C(=O)c1cccc2ncccc12	32903541	SBKBTWFTIMLDIQ-LBPRGKRZSA-N	296.395	4.130	0	40	CIAB	
Cc1c(-c2ccc(Cl)cc2)[nH]c2ccccc2c1=O	34204250	GZGBMOMUXXCYKZ-UHFFFAOYSA-N	269.731	4.157	0	40	CIAB	
C[C@@H](NCc1cccc(Oc2ccccc2)c1)C1CC1	35136449	WTQPSQUCGFXOMB-CQSZACIVSA-N	267.372	4.367	0	40	CIAB	
C[C@H](CC(=O)c1ccc(N(C)C)cc1)CC(C)(C)C	36468676	LMJIZWOPOMFQNL-CYBMUJFWSA-N	261.409	4.398	0	40	CIAB	
Cc1nc(Cc2nc(-c3ccccc3)cs2)cs1	40086295	SFLZLNRUGWJAEB-UHFFFAOYSA-N	272.398	4.166	0	40	CIAB	
CC(C)N1CCC[C@H]1c1ccc(Oc2ccccc2)nc1	72212139	XICFXDKVDIWEQJ-KRWDZBQOSA-N	282.387	4.419	0	40	CIAB	
Clc1ccc(SC[C@@H]2CCCNC2)c(Cl)c1	83297997	QOBQWJVMBRWZEA-SECBINFHSA-N	276.232	4.085	0	40	CIAB	
N[C@H](c1ccccc1)c1ccc(OCc2ccccc2)cc1	90587171	HIAADRGSMSQTFX-HXUWFJFHSA-N	289.378	4.314	0	40	CIAB	
CCc1ccccc1C(=O)c1cccc(F)c1Cl	95916891	UZINCXXXBSRKCB-UHFFFAOYSA-N	262.711	4.273	0	40	CIAB	
Cc1nnc(-c2cccc(N[C@@H](C)CCc3ccco3)c2)o1	97232219	ZLPDQGZJWCGXKF-LBPRGKRZSA-N	297.358	4.071	0	40	CIAB	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccccc1OC(F)F	102326899	FNRZPLHJEZQMDB-SDDRHHMPSA-N	295.329	4.053	0	40	CIAB	
CCCN1CCCC[C@@H]1c1cccnc1N[C@H](C)CC	108368527	RFGGRYKJUZNIIN-GDBMZVCRSA-N	275.440	4.229	0	40	CIAB	
CC[C@@H](C(=O)c1cccc(OC)c1)c1ccccc1	164051789	KJJIBLVEMYMVCB-MRXNPFEDSA-N	254.329	4.072	0	40	CIAB	
CC(C)Oc1c(Cl)cc(Cl)c2cccnc12	196967032	GLQLQKVEYYTOCO-UHFFFAOYSA-N	256.132	4.329	0	40	CIAB	
CC1(C)CCC(O)(c2ccc(Br)cc2)CC1	382693701	VTHRNWDFOOCUMC-UHFFFAOYSA-N	283.209	4.237	0	40	CIAB	
C[C@H](CC(=O)c1ccccc1N(C)C)CC(C)(C)C	575358155	FKXCRGAEHXMLLJ-CYBMUJFWSA-N	261.409	4.398	0	40	CIAB	
COc1ccc([C@H]2CC(=O)c3c(C)cc(C)cc3O2)cc1	148643	FZRWWNNRFCIOSI-MRXNPFEDSA-N	282.339	4.019	0	40	CIAB	
Cc1ccccc1CCC(=O)c1cccc(C)c1C	2516379	AHWHWXXSTYVHOY-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Cc1ccc([C@H]2NCc3ccccc3-n3cccc32)c(C)c1	4036505	YATVRAHEOCHRGD-HXUWFJFHSA-N	288.394	4.287	0	40	CIAB	
Cc1c(Cl)ccc2sc(NC(=O)c3ccco3)nc12	4264241	HCGZNSGJTIDPNA-UHFFFAOYSA-N	292.747	4.103	0	40	CIAB	
O=C(O)c1ccccc1/C=C\c1ccc(Cl)s1	4472607	WHWKFWVJLRQILO-WAYWQWQTSA-N	264.733	4.270	0	40	CIAB	
Cc1c(Cl)cccc1NC(=S)Nc1ccc(O)cc1	5689461	UUYINMFWKLSTNY-UHFFFAOYSA-N	292.791	4.163	0	40	CIAB	
COc1ccc([C@H](Cc2ccccc2)N2CCCCC2)cc1	6484494	GNHJGDPAHWFGQN-FQEVSTJZSA-N	295.426	4.465	0	40	CIAB	
C[C@H](NC(=O)c1ccco1)c1ccc(Cl)cc1Cl	7407730	QMKZDUUPHPLFKS-QMMMGPOBSA-N	284.142	4.077	0	40	CIAB	
COc1ccc(C)cc1NC(=O)Nc1cc(C)ccc1C	17009296	ZWGOMQLEQDDEMF-UHFFFAOYSA-N	284.359	4.264	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2cc(C)ccc2C)c(C)c1	24959147	XBAWDPZVFNEOHD-MRXNPFEDSA-N	281.399	4.411	0	40	CIAB	
CC[C@H](C)C1(C)COC([C@@H]2CCC(C)=C[C@@H]2C)OC1	34998516	DASQRZJTRKBKPP-CGLCSIQHSA-N	266.425	4.404	0	40	CIAB	
Cc1cccc(CCC(=O)c2cc(F)c(F)c(F)c2)c1	43212012	PCKFTCZCIGSQKL-UHFFFAOYSA-N	278.273	4.228	0	40	CIAB	
O=C(Nc1ccc(OC2CCCC2)cc1)Nc1ccccn1	48346807	UQBGZNXRYLIUHV-UHFFFAOYSA-N	297.358	4.047	0	40	CIAB	
CCCNC(=O)Nc1ccccc1Oc1ccccc1	48473795	LRXWBUKIXJCZNM-UHFFFAOYSA-N	270.332	4.010	0	40	CIAB	
C[C@@H](c1ccccc1F)N(C)C(=O)c1cc2ccccc2[nH]1	74475417	ZUVGRHZXPDGBME-LBPRGKRZSA-N	296.345	4.140	0	40	CIAB	
CSc1ccc(C(=O)c2ccc(F)cc2C)cc1	95916996	MRLNNPQUBPWGJA-UHFFFAOYSA-N	260.333	4.087	0	40	CIAB	
CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2cccc3cc[nH]c23)C1	100724147	YXELWVOQOFNVTK-KUHUBIRLSA-N	296.414	4.209	0	40	CIAB	
CCC[C@H](C(=O)O)N1c2ccc(C)cc2[C@@H](C)CC1(C)C	223216547	VTLPNNATMLJUGU-XJKSGUPXSA-N	289.419	4.341	0	40	CIAB	
CCCC(=O)n1c2c(c3cc(C)ccc31)CCCC2	227158164	KCNJIIXWRNNDAQ-UHFFFAOYSA-N	255.361	4.269	0	40	CIAB	
Cc1cc(C(=O)Nc2ccccc2C(C)C)c(C)n1C	298196101	MHKMXMQTWNEKIO-UHFFFAOYSA-N	270.376	4.018	0	40	CIAB	
Cc1ccc2c(c1)-c1cc(C)nn1[C@@H](c1ccccc1)N2	382435	ISBQDAOPRFKJTF-SFHVURJKSA-N	275.355	4.139	0	40	CIAB	
CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1	480045	FKYCCFMGPGRPID-UHFFFAOYSA-N	266.369	4.466	0	40	CIAB	
CSc1nc2ccc(NC(=O)C(C)(C)C)cc2s1	537541	HXBXCXMEIIQCHB-UHFFFAOYSA-N	280.418	4.003	0	40	CIAB	
CC[C@H](Cc1ccccc1)C1=NC(C)(C)C[C@H](C)O1	1619079	MCQOYFQWZNVEOK-DZGCQCFKSA-N	259.393	4.241	0	40	CIAB	
C1=C(c2ccc(-c3ccccc3)cc2)SC2=NCCN12	3256225	PRAINSWTJUJHAV-UHFFFAOYSA-N	278.380	4.070	0	40	CIAB	
Cc1cc(C)cc(OCC(=O)Nc2ccc(C(C)C)cc2)c1	5539579	DALUQNNJUTXDBY-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
Cc1nc(-c2ccc(NC(=O)C[C@H]3C=CCC3)cc2)cs1	7438250	GPIGMPZVWIAEEN-ZDUSSCGKSA-N	298.411	4.413	0	40	CIAB	
COc1ccccc1NC(=O)Cc1ccc2ccccc2c1	8727946	YNAZFLUSLCALAY-UHFFFAOYSA-N	291.350	4.030	0	40	CIAB	
O=C(/C=C/c1cccc(F)c1)N1CCC[C@@H]1c1ccccc1	12781317	IMETXOYDDKIMQE-IENJSVCTSA-N	295.357	4.203	0	40	CIAB	
Cc1c(C(=O)N[C@@H]2CCCC[C@@H]2C)oc2ccccc12	12912023	OJJVRDWVTRQDPI-SMDDNHRTSA-N	271.360	4.050	0	40	CIAB	
C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC(=O)C[C@@H]12	13400752	HPGVUTVMDZKEBU-PESRSGIJSA-N	288.431	4.167	0	40	CIAB	
CC(C)[C@H]1C(=O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	13563300	LXVGVXNRKSJPEM-YZGWKJHDSA-N	293.410	4.304	0	40	CIAB	
N[C@H](c1ccccc1)c1ccc(Cl)c(Cl)c1	16082953	BWSDVZYTGXWAFC-CYBMUJFWSA-N	252.144	4.042	0	40	CIAB	
Cc1cccc(NC(=O)CCc2ccc(F)cc2)c1C	18114138	OXAAHTOUBZQXCS-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(OC(C)C)cc1)c1ccccc1	20106382	KISAMMQJIORLKC-SFHVURJKSA-N	297.398	4.355	0	40	CIAB	
Cc1cc(C(=O)O)sc1-c1cccc(Cl)c1	20432658	JQDXTMXFHHOYRH-UHFFFAOYSA-N	252.722	4.075	0	40	CIAB	in-vitro
CCc1ccc(NC(=O)CCc2ccccc2Cl)cc1	23239313	VXDRKRANUPCWHO-UHFFFAOYSA-N	287.790	4.474	0	40	CIAB	
CN(Cc1csc(-c2ccccc2)n1)c1ccccc1	32642474	PMKNMAJUPPWABS-UHFFFAOYSA-N	280.396	4.447	0	40	CIAB	
NCCCCCCCCCCCCCCCCN	34273707	ATJCASULPHYKHT-UHFFFAOYSA-N	256.478	4.365	0	40	CIAB	
Fc1ccccc1Sc1ccc(Br)cn1	42389253	NWYRKRJMJTZRRA-UHFFFAOYSA-N	284.153	4.134	0	40	CIAB	
CCc1ccc(CNC(=O)Nc2ccccc2CC)s1	45974801	RKRZINJWPODRGJ-UHFFFAOYSA-N	288.416	4.195	0	40	CIAB	
Cc1cc(N)cc2sc(Nc3nc4ccccc4o3)nc12	57352540	OGIMLXOQZFQHBG-UHFFFAOYSA-N	296.355	4.072	0	40	CIAB	
O=C(Nc1ccncc1)N1CCC[C@@H]1CC1CCCCC1	57984810	PBBOODCQMBVZAJ-MRXNPFEDSA-N	287.407	4.048	0	40	CIAB	
Cc1ccccc1NCCC(=O)NC1CCCCCCC1	58792634	AQOZVQBTKNHCII-UHFFFAOYSA-N	288.435	4.026	0	40	CIAB	
Cc1c(NC(=O)N2CCCCCC2)cccc1OC(F)F	69810953	IASAOVNJASDIRS-UHFFFAOYSA-N	298.333	4.004	0	40	CIAB	
O=Cc1cc(OCc2ccccc2)c2ccccc2c1	88611759	BIQRGAYGWFPENO-UHFFFAOYSA-N	262.308	4.231	0	40	CIAB	
Cc1cccnc1CN(C)[C@H](c1ccc(F)cc1)C1CC1	93175412	IGBFAPVFKCJPAZ-SFHVURJKSA-N	284.378	4.112	0	40	CIAB	
CSc1cccc(C(=O)c2cccc(Cl)c2)c1	95917233	OBHXUEZKPGQKBR-UHFFFAOYSA-N	262.761	4.293	0	40	CIAB	
COC(=O)c1ccc(F)cc1Oc1ccc(Cl)cc1	95917656	LPOOFGKTNUOVAL-UHFFFAOYSA-N	280.682	4.058	0	40	CIAB	
COc1cccc(NC(=O)Nc2ccc(Cl)cc2C)c1	96235159	AZGVNKCFWGAEOH-UHFFFAOYSA-N	290.750	4.301	0	40	CIAB	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@]12O	118915000	UFWLHXXEDJTCFL-MGHVZTOWSA-N	290.447	4.103	0	40	CIAB	
Cc1ccc(Cl)c(C(=O)COCc2ccccc2)c1	381962065	HFTFJLWTYJHQLR-UHFFFAOYSA-N	274.747	4.048	0	40	CIAB	
CC(C)c1ccc2ccc(Br)cc2n1	575422583	ICEFTLQETHLWSF-UHFFFAOYSA-N	250.139	4.121	0	40	CIAB	
CCCCOCCCC(F)(F)C(F)(F)Br	1083806982	JJMUPKCFWQBEMY-UHFFFAOYSA-N	295.114	4.206	0	40	CIAB	
CC(C)(C)[C@@H]1NC(=O)OC1(c1ccccc1)c1ccccc1	404211	SJOGUGAMXCIAOQ-INIZCTEOSA-N	295.382	4.085	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2ccccc2Cl)c1	514614	OLEMVUCQYKNTRA-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
CCC(=O)Nc1cc2c(cc1Cl)-c1ccccc1C2	1574373	LIYOXCBXSUBOCC-UHFFFAOYSA-N	271.747	4.260	0	40	CIAB	
CC(=O)N1C2=CCC[C@@H]3CCCC[C@]23c2ccccc21	1708888	FMIWMEGPTBDKMG-KSSFIOAISA-N	267.372	4.159	0	40	CIAB	
Clc1ccc(CNCCc2c[nH]c3ccccc23)cc1	1999163	VRHMOCLINRGJOD-UHFFFAOYSA-N	284.790	4.154	0	40	CIAB	
COc1ccc(NC(=S)NC(C)(C)CC(C)(C)C)cc1	3312125	OWCAJOCCXNJAKY-UHFFFAOYSA-N	294.464	4.196	0	40	CIAB	
Cc1cccc(CSc2ccc(-c3cccnc3)nn2)c1	4357992	RKOYRAQJCZEOSC-UHFFFAOYSA-N	293.395	4.139	0	40	CIAB	
C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccccc1	4698409	KGSHFOMAQKHNHD-KMYSJOAASA-N	297.442	4.470	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)Nc1c[nH]c2ccccc12	5299938	OXTIERYSEJQGHS-UHFFFAOYSA-N	285.734	4.465	0	40	CIAB	
CC(C)CC(=O)n1c2c(c3ccccc31)CCCC2	5643296	KGNLWAOXLYYCOD-UHFFFAOYSA-N	255.361	4.206	0	40	CIAB	
Cc1ccc(CSCC(=O)Nc2ccc(C)c(C)c2)cc1	7638095	FIFDMZYBDPYKQD-UHFFFAOYSA-N	299.439	4.484	0	40	CIAB	
COc1ccc(CNc2ccc3ccccc3c2)cc1	8701785	XUQZUVZBZILWBU-UHFFFAOYSA-N	263.340	4.461	0	40	CIAB	
CC(C)CNC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1	9517077	XSMOBVDTXISRAI-OAHLLOKOSA-N	296.414	4.370	0	40	CIAB	
CCc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccccc1C	12137008	JLUVTAYSNPWMKO-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
Cc1ccc(NC(=O)CCCc2cccs2)c(C)c1	13141603	QWVRWYLKKMTLMT-UHFFFAOYSA-N	273.401	4.326	0	40	CIAB	
CCCCC(=O)Nc1ccccc1-c1ccccc1	13331287	GSRDPDQBHGWNML-UHFFFAOYSA-N	253.345	4.482	0	40	CIAB	
Cc1cc(Oc2ccc(F)cc2N)cc(C)c1Cl	14629937	FJILJLCPFSYZCI-UHFFFAOYSA-N	265.715	4.470	0	40	CIAB	
Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1Cl	34045465	ZMBHWAMBFSMVAB-UHFFFAOYSA-N	295.585	4.212	0	40	CIAB	
CSc1cccc(NC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c1	35827636	CGBFYLYZWVRGCI-YWPYICTPSA-N	292.448	4.355	0	40	CIAB	
COc1ccc([C@@H]2CCCCN2C(=O)OC(C)(C)C)cc1	38981695	ZYLQYAXPYWOTOL-HNNXBMFYSA-N	291.391	4.157	0	40	CIAB	
CCC(C)(C)c1ccc(OC[C@H]2CCNC2)c(Cl)c1	42771025	WVRRCANOFDMDJX-LBPRGKRZSA-N	281.827	4.016	0	40	CIAB	
Cc1cccc(CNC(=S)Nc2ccc(C)c(C)c2)c1	44385823	RWXQIOLWNPBMAY-UHFFFAOYSA-N	284.428	4.098	0	40	CIAB	
O=C(c1cccc(Cl)c1)N1CCSc2ccccc21	58160376	HYFPMIFMICSAJS-UHFFFAOYSA-N	289.787	4.093	0	40	CIAB	
CC(C)(C)CC(=O)c1ccccc1OC(F)(F)F	68847912	MQGMSGOOFZJXPX-UHFFFAOYSA-N	260.255	4.204	0	40	CIAB	
c1cnc(SC2CCCCC2)c([C@H]2CCCCN2)c1	72217314	OWPPSJDQSKDEHA-OAHLLOKOSA-N	276.449	4.321	0	40	CIAB	
O=C(Nc1cccc(NCc2ccsc2)c1)c1ccoc1	95428902	LJOSZJOGKVHDFH-UHFFFAOYSA-N	298.367	4.206	0	40	CIAB	
O=C(c1cccc(Cl)c1)c1c(F)cccc1Cl	95916609	POBKZHJVMMGTRF-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
CSc1ccc(C(=O)c2cccc(C)c2C)cc1	95916789	AGUZPSMHZDDWIP-UHFFFAOYSA-N	256.370	4.256	0	40	CIAB	
Cc1ccc(/C=C/C(=O)NC(C)(C)Cc2ccccc2)cc1	96761840	XBXDONUEOZEMEI-BUHFOSPRSA-N	293.410	4.146	0	40	CIAB	
C[C@]1(C(=O)O)CCC[C@H](c2ccc(Cl)cc2)C1	196492886	UNTZJJGIJDZICD-FZMZJTMJSA-N	252.741	4.089	0	40	CIAB	
CCc1ccc(-c2nc3cc(OC)cc(Cl)c3[nH]2)cc1	216912801	OMGMYRQEYLFCMK-UHFFFAOYSA-N	286.762	4.454	0	40	CIAB	
COc1ccc(CC(=O)Nc2ccc(C(C)C)cc2)cc1C	225497603	GWTGQDOMNOFTKO-UHFFFAOYSA-N	297.398	4.308	0	40	CIAB	
Clc1ccc(-c2nc3cnccc3o2)c(Cl)c1	226281479	YXUZPAZISRAAIY-UHFFFAOYSA-N	265.099	4.197	0	40	CIAB	
C[C@@H](COC(=O)/C=C\c1ccccc1)c1ccccc1	299888800	YFASFILHGJEASD-LLNWESEBSA-N	266.340	4.047	0	40	CIAB	
Cc1c(F)cccc1C(=O)[C@H](Cl)c1ccccc1	382689282	HNBJDLKLNHSYJW-CQSZACIVSA-N	262.711	4.297	0	40	CIAB	
CC[C@@H](c1ccccc1)c1n[nH]c(-c2cccc(OC)c2)n1	642882600	RAHUVXLNTCCTCX-INIZCTEOSA-N	293.370	4.022	0	40	CIAB	
O=C(/C=C/c1ccccc1Cl)Nc1ccccc1F	579392	ZPVSNNRMXHCYJQ-MDZDMXLPSA-N	275.710	4.131	0	40	CIAB	
CC[C@H]1CCCCN1C(=O)CSc1ccc(Cl)cc1	3237455	MMNLRQADZIGGDE-ZDUSSCGKSA-N	297.851	4.223	0	40	CIAB	
CCCC[C@H](CC)CSc1nc2cccnc2[nH]1	4575072	HESQSDPAOFTSBX-NSHDSACASA-N	263.410	4.266	0	40	CIAB	
CCOC(=O)[C@H](C)c1ccccc1-c1cccc(OC)c1	5832796	SAHSDPVPMDAMRX-CYBMUJFWSA-N	284.355	4.029	0	40	CIAB	
COc1ccsc1N(C)c1ccccc1Br	6397060	RDZJCDXZVNAJTF-UHFFFAOYSA-N	298.205	4.287	0	40	CIAB	
O=C(Nc1ccccc1F)C1(c2cccs2)CCCC1	12157639	DPGJQJNLOSUSDZ-UHFFFAOYSA-N	289.375	4.338	0	40	CIAB	
C[C@@H](NC(=O)C1CCC1)c1ccc(-c2ccccc2)cc1	12592592	UICMBGLNHKOBIS-CQSZACIVSA-N	279.383	4.331	0	40	CIAB	
COc1ccc(OC)c(-c2nc3cc(C)cc(C)c3o2)c1	22629953	IEIWTILTCKYNPL-UHFFFAOYSA-N	283.327	4.129	0	40	CIAB	
COc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1F	35423883	HLJIAWROBHPJDA-NSHDSACASA-N	266.356	4.479	0	40	CIAB	
CCC[C@@H](C)NC(=O)Nc1ccc(C)cc1Br	40023774	TZMDBVUQFILOJV-SNVBAGLBSA-N	299.212	4.068	0	40	CIAB	
CC(C)CCC[C@H](C)NC(=O)c1ccc2ccn(C)c2c1	40312874	LFTBXPKMFMAICN-AWEZNQCLSA-N	286.419	4.123	0	40	CIAB	biogenic
Cc1cc2nc(-c3ccccc3)cn2cc1Br	40383952	LSJKJJLRXUUIEE-UHFFFAOYSA-N	287.160	4.072	0	40	CIAB	
Cc1cc(N)c2oc(-c3ccccc3Cl)nc2c1	41569165	PIAUXANAFCGIAC-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
Cc1cc(C(C)(C)C)ccc1OCC[C@H]1CCCNC1	42770707	YLJVHKKVJSMOOZ-OAHLLOKOSA-N	275.436	4.061	0	40	CIAB	
CSc1ccc(NC(=O)N[C@@H]2CCC[C@H](C)C2)cc1	48341666	BMXDSPLCEHVSFN-WCQYABFASA-N	278.421	4.109	0	40	CIAB	
[O-][n+]1ccccc1SC(c1ccccc1)c1ccccc1	60758566	ZBUVAHNZNNIRSF-UHFFFAOYSA-N	293.391	4.202	0	40	CIAB	
Cc1cccc(-c2nnc(CSCc3ccco3)o2)c1	84213225	VRCAZSSBTPBSAZ-UHFFFAOYSA-N	286.356	4.071	0	40	CIAB	
O=C(c1cccc(Cl)c1)c1cc(Cl)ccc1F	95916621	GAANXOFLKMWWIQ-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
Cc1cccc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1	101326996	YPNKTEKKOLJKON-QAPCUYQASA-N	271.404	4.036	0	40	CIAB	
C[C@@H](NC(=O)Cc1cccs1)c1ccc2c(c1)CCCC2	170218250	ZQKOLMSZSKLIGS-CYBMUJFWSA-N	299.439	4.047	0	40	CIAB	
CC1(C)C[C@H]2C[C@](C)(CN2C(=O)Nc2ccccc2)C1	502488	YPIMPQLYXBLNNK-YOEHRIQHSA-N	272.392	4.119	0	40	CIAB	
CCc1nc2ccccc2n1C/C=C/c1ccccc1	1473046	JXRVPHYUZBPAKU-DHZHZOJOSA-N	262.356	4.312	0	40	CIAB	
CCCCCNc1ncnc2c1[nH]c1ccc(OCC)cc12	2401609	KOCHIFTVVCSMEN-UHFFFAOYSA-N	298.390	4.112	0	40	CIAB	
Cc1ccc(-c2noc(COc3ccc(C)c(C)c3)n2)cc1	2482160	HJNLUDGNIXZJTI-UHFFFAOYSA-N	294.354	4.241	0	40	CIAB	
O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(F)c1	3566769	WCZRJZGRNYEHRR-UHFFFAOYSA-N	283.224	4.097	0	40	CIAB	
CC1=CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3[C@@H]2C1	4024695	KQDDHWGHKMLCGS-NRXGSXMXSA-N	278.399	4.053	0	40	CIAB	biogenic
CC(C)[C@H]1CC[C@H](C)c2c(-c3ccccc3O)n[nH]c21	4649924	ATCWXXQVMNFGJE-NWDGAFQWSA-N	270.376	4.419	0	40	CIAB	
c1ccc2c(c1)Cn1cc(C34CC5CC(CC(C5)C3)C4)nc1-2	4721215	LEEXDIWKCKYKMV-UHFFFAOYSA-N	290.410	4.380	0	40	CIAB	
CCCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O	5552447	WUAWQUVEMWURPO-XFXZXTDPSA-N	295.791	4.176	0	40	CIAB	
O=C(Cc1ccc(-c2ccccc2)cc1)NC1CCCCC1	8518968	BYGMJPMIGXXGEG-UHFFFAOYSA-N	293.410	4.345	0	40	CIAB	
CC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2C)s1	9514786	QHKCOPFVMMHCIF-UHFFFAOYSA-N	293.775	4.165	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2cc(C)cc(C)c2)cc1	10361212	OBNPRFJVZRJTBG-UHFFFAOYSA-N	281.399	4.437	0	40	CIAB	
Cc1cc2occ(CC(=O)NC3CCC(C)CC3)c2cc1C	12820913	XTMJMEWWRHQUOY-UHFFFAOYSA-N	299.414	4.287	0	40	CIAB	
C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)Nc2ccc(F)cc2)o1	12917730	PFQJASWEWGLAOA-GPZUXWMISA-N	285.318	4.194	0	40	CIAB	
Cc1ccc2c(c1)-c1nc3ccccc3c(C)c1CCO2	12970704	SKZUESWYVNTHDG-UHFFFAOYSA-N	275.351	4.454	0	40	CIAB	
CCOc1ccc(C(=O)Nc2cc(C)ccc2C)cc1C	13582258	DZMPFCDGJXFSKK-UHFFFAOYSA-N	283.371	4.263	0	40	CIAB	
Clc1cccc(CNc2cccnc2)c1Cl	19884556	RLFSCVHNNYEXFK-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
CCOc1ccc(C(=O)Nc2cc(F)ccc2C)cc1C	20025625	UOWOTQJEHJNETI-UHFFFAOYSA-N	287.334	4.094	0	40	CIAB	
CC(C)(C)CCNC(=O)Cc1coc2cc3c(cc12)CCC3	27362686	KHFFXVAOROPQQK-UHFFFAOYSA-N	299.414	4.016	0	40	CIAB	
C[C@H](NC(=O)CC(C)(C)C)c1ccc(C(F)(F)F)cc1	40072016	QIPQUAZBSYSQIX-JTQLQIEISA-N	287.325	4.319	0	40	CIAB	
CC(=O)c1sc(-c2cccc(C(F)(F)F)c2)nc1C	40993724	GEAAGZISXUVSHY-UHFFFAOYSA-N	285.290	4.340	0	40	CIAB	
S=c1[nH]c(CCc2ccccc2)nc2ccccc12	44980099	YDRWPFBTCIVDFJ-UHFFFAOYSA-N	266.369	4.078	0	40	CIAB	
FC(F)Oc1ncc(C(F)(F)F)cc1-c1ccccc1	47207541	JAVXTYQMNDKUCM-UHFFFAOYSA-N	289.203	4.369	0	40	CIAB	
CC(=O)O[C@@H]1C[C@@H](c2ccccc2)c2ccc(Cl)cc21	57218769	AKAOHRQUHQBUKN-DOTOQJQBSA-N	286.758	4.480	0	40	CIAB	in-vitro
Brc1ccc2cccc(Br)c2c1	71256698	LTFFDNPPMQALBV-UHFFFAOYSA-N	285.966	4.365	0	40	CIAB	
CC(C)n1ncc2c1N=C(O)C[C@@H]2c1cccc(Cl)c1	71283571	GFQWPCQMEAPSGU-GFCCVEGCSA-N	289.766	4.241	0	40	CIAB	
Cc1ccccc1C[S@](=O)[C@H](C)c1ccccc1F	78555974	CRNPUHRMEPBXCY-BFUOFWGJSA-N	276.376	4.144	0	40	CIAB	
CC1=CC(C)(C)N(C)c2cc(C(F)(F)F)c(C=O)cc21	78582720	WBEVRIRRQHOZTA-UHFFFAOYSA-N	283.293	4.150	0	40	CIAB	
CCCCC1(COc2ccc(Br)cn2)CC1	95093836	UUGMYUSRXRATEX-UHFFFAOYSA-N	284.197	4.193	0	40	CIAB	
CC(C)(C)OC(=O)Nc1cc(Cl)c(O)c(Cl)c1	113476284	GUEFWIPNCZYUAR-UHFFFAOYSA-N	278.135	4.046	0	40	CIAB	
CCCC(CCC)C(=O)c1cc(F)ccc1OC	211807299	KYUWTXRJSCYPHV-UHFFFAOYSA-N	252.329	4.233	0	40	CIAB	
Cc1[nH]c2ccccc2c(=O)c1CNc1cccc(Cl)c1	217427409	CDRBKXJOSWDZGQ-UHFFFAOYSA-N	298.773	4.102	0	40	CIAB	
O=C(O)[C@H](Cc1ccccc1)Sc1ccc(Cl)cc1	225014475	LDFAJHIUWOWZJB-AWEZNQCLSA-N	292.787	4.128	0	40	CIAB	
CCCOC(=O)c1cc(N)ccc1Nc1cc(C)cc(C)c1	225465705	JNVSPKJKTVFCFM-UHFFFAOYSA-N	298.386	4.196	0	40	CIAB	
CCc1ccccc1NC(=O)Cc1ccc(C)cc1C	225533427	ATEKIHKWWKBDHD-UHFFFAOYSA-N	267.372	4.047	0	40	CIAB	
FC(F)(F)Sc1ccc(Br)nc1Cl	252494365	NTTZGXBYJROVBG-UHFFFAOYSA-N	292.507	4.109	0	40	CIAB	
COC(=O)C(C)(C)N1c2ccc(C)cc2[C@H](C)CC1(C)C	260624815	UZIWYKWHVKCUFK-CYBMUJFWSA-N	289.419	4.039	0	40	CIAB	
CC(C)c1c(C2CC2)[nH]c2cc(Cl)ccc2c1=O	685938723	UENKVHFZRMJQCN-UHFFFAOYSA-N	261.752	4.182	0	40	CIAB	
CC(C)=CCC/C(C)=C/C[C@@]12CC(=O)CC[C@H]1OC(=O)C2	1772591511	ZTEFEBRJCHCJNM-QBLLMVIDSA-N	290.403	4.124	0	40	CIAB	
N[C@@H]1CCCc2c1cnn2-c1ccc(C2CCCCC2)cc1	1775972564	KYEHXDHBQLEDSX-GOSISDBHSA-N	295.430	4.256	0	40	CIAB	
C[C@@H]1C[C@@H](C)CN(C(=O)c2c(Cl)cccc2Cl)C1	279220	VDYUXIBSZHLPRP-NXEZZACHSA-N	286.202	4.112	0	40	CIAB	
CCOP(=O)(OCC)/C(=C/c1ccccc1)CC(C)=O	1651123	ZRODUEDCUABUST-NTCAYCPXSA-N	296.303	4.273	0	40	CIAB	
CC(C)[C@@](O)(c1ccccc1)[C@](O)(c1ccccc1)C(C)C	1724996	JALZIUYMGTXWGF-WOJBJXKFSA-N	298.426	4.074	0	40	CIAB	
CC(C)Oc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1	2625011	IEMHPMCYUVXZJV-UHFFFAOYSA-N	291.297	4.004	0	40	CIAB	
CCC(C)(C)NC(=S)Nc1ccc(Cl)cc1Cl	2632397	ACBPNIQEPSVQPN-UHFFFAOYSA-N	291.247	4.468	0	40	CIAB	
Cc1cc(C)c2c(C(=O)O)cc(-c3cccs3)nc2c1	4161008	OABHMPWGCXWMTD-UHFFFAOYSA-N	283.352	4.278	0	40	CIAB	
CCCCC[C@H]1CC(=O)c2c(oc(=O)c3ccc(C)cc23)C1	5160068	PBCMMDFIPLKQMZ-ZDUSSCGKSA-N	298.382	4.427	0	40	CIAB	
C[C@H]1CC(=O)N(c2ccccc2)N=C1c1ccc(Cl)cc1	5577115	RJYQDKGGAULKLD-LBPRGKRZSA-N	298.773	4.117	0	40	CIAB	
O=C(/C=C/c1ccccc1Cl)NCCCc1ccccc1	5682649	POMJKDZCIANGQH-OUKQBFOZSA-N	299.801	4.102	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(Cl)cc2C)c(C)o1	7670050	CHWQKTQBGNEVDS-UHFFFAOYSA-N	263.724	4.111	0	40	CIAB	
CC(C)CC[C@@H](CC(=O)N[C@@H]1CCOC(C)(C)C1)C(C)C	12296620	KALBIOVQHQVRED-JKSUJKDBSA-N	297.483	4.159	0	40	CIAB	biogenic
O=C(Nc1ccccc1Cl)[C@H]1CCCc2ccccc21	12977511	AKTXKBMJUFLINR-AWEZNQCLSA-N	285.774	4.399	0	40	CIAB	
CCCCOc1ccccc1C(=O)Nc1ccccc1F	14032042	BCKFPXUZIVGYDP-UHFFFAOYSA-N	287.334	4.257	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(C)c(F)c2)c(C)c1	14242792	IARMSUMCHSFMFC-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
O=Cc1ccc2ccn(Cc3ccccc3Cl)c2c1	15424311	ORORMLKDKBRUIT-UHFFFAOYSA-N	269.731	4.156	0	40	CIAB	
CC(C)c1nnc(SCc2cccc(F)c2)n1C1CC1	32865337	GJSHKXSOWFUXEN-UHFFFAOYSA-N	291.395	4.168	0	40	CIAB	
O=C(Nc1ccccc1Cl)N[C@@H]1CCc2ccccc21	44845593	MRNKHIPGAIBAAL-CQSZACIVSA-N	286.762	4.149	0	40	CIAB	
CC(C)c1ccccc1O[C@@H](C)C(=O)Nc1ccccc1	44845608	YEWXOBVSUBEPBW-AWEZNQCLSA-N	283.371	4.216	0	40	CIAB	
CCC(CC)C(=O)N[C@@H]1CC(C)(C)Cc2oc(C)cc21	48781938	DBLVQWYQEMGGDC-CQSZACIVSA-N	277.408	4.154	0	40	CIAB	
C[C@@H](Cc1nc2ccccc2s1)N(C)Cc1ccccc1	75105644	SIZCYTNAGWQBCJ-AWEZNQCLSA-N	296.439	4.359	0	40	CIAB	
CCc1ccc([C@H]2COc3cc(Cl)ccc3N2)cc1	96531244	WSUGCTDTJNQWMP-OAHLLOKOSA-N	273.763	4.448	0	40	CIAB	
CCCCN1c2ccccc2N[P@]1(=O)c1ccccc1	104153058	RBUVDPDEGCJHKZ-HXUWFJFHSA-N	286.315	4.237	0	40	CIAB	
CN(Cc1ccc(Cl)s1)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2	105701665	UCPWCMULNZAAAV-SDDRHHMPSA-N	297.851	4.186	0	40	CIAB	
Fc1ccccc1-c1nc2cc(CN3CCCC3)ccc2o1	216789919	ZOIZXOGSKITLMC-UHFFFAOYSA-N	296.345	4.230	0	40	CIAB	
Cc1ccc(C)c(C[C@H](Sc2ccccc2)C(=O)O)c1	225029406	YFLJYGLTSMJMFD-INIZCTEOSA-N	286.396	4.091	0	40	CIAB	
CCCc1nc2ccccc2n1CCc1ccccc1	99352	XERQNEYELQFGOZ-UHFFFAOYSA-N	264.372	4.232	0	40	CIAB	
CC(C)c1ccc(Cn2cnc3ccccc32)cc1	210336	HNCYQQLNXGJVHJ-UHFFFAOYSA-N	250.345	4.208	0	40	CIAB	
Cc1sc(C)c(C(=O)c2ccccc2)c1Br	480878	PZFINZQBYCKMCO-UHFFFAOYSA-N	295.201	4.358	0	40	CIAB	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@@]12O	4264833	ZWQVJUXPAQQVEQ-IEWDOMPSSA-N	288.431	4.023	0	40	CIAB	
COC(=O)c1cc(Cl)c(Cl)c(Cl)c1Cl	5257225	CTCJQUJYHIGYOG-UHFFFAOYSA-N	273.930	4.087	0	40	CIAB	
O=C(Cc1ccccc1)C12CC3CC(CC(C3)C1)C2	5603585	SKTHMJQGDPAHEX-UHFFFAOYSA-N	254.373	4.015	0	40	CIAB	
COc1ccc2oc(C(=O)Nc3ccccc3C)c(C)c2c1	6339194	MJTXQIMQJGWFBE-UHFFFAOYSA-N	295.338	4.311	0	40	CIAB	
CCNc1nc(-c2cccc(C(F)(F)F)c2)cs1	6784699	MOUIIHVVCIGXDR-UHFFFAOYSA-N	272.295	4.261	0	40	CIAB	
CCCCOc1cccc(C(=O)N(C)Cc2ccccc2)c1	8564329	GVBMOXPLHUMHIL-UHFFFAOYSA-N	297.398	4.138	0	40	CIAB	
CCCCSCc1nc2ccccn2c1Br	12584899	VWPASCUQJAMPHO-UHFFFAOYSA-N	299.237	4.130	0	40	CIAB	
C[C@H]1C[C@@H](C)C[C@H]2C=C[C@@H](C)[C@H](/C=C/C=C/C(=O)O)[C@H]12	13912198	DUGGXGNWQZWAAS-FACIQJQLSA-N	274.404	4.304	0	40	CIAB	
Clc1ccc2c(Cl)c(Br)cnc2c1	19721454	QLFFICZQQAKISL-UHFFFAOYSA-N	276.948	4.304	0	40	CIAB	
Cc1ccccc1OC[C@@H](N)c1cccc2ccccc12	19987442	HAAWRMQEWFAKRN-GOSISDBHSA-N	277.367	4.227	0	40	CIAB	
Cc1cccc(CSCC(=O)Nc2cc(C)ccc2C)c1	27671700	CDBYDXDHWIYHAV-UHFFFAOYSA-N	299.439	4.484	0	40	CIAB	
O=C(Nc1ccc(SC2CCCC2)cc1)C1CCC1	32809464	ZQFGSKPYMSSJII-UHFFFAOYSA-N	275.417	4.460	0	40	CIAB	
Cc1cc(Br)cc(Cl)c1NC(=O)C(C)C	36395970	KGNKNGXMSQLQFI-UHFFFAOYSA-N	290.588	4.005	0	40	CIAB	
CC(C)(c1ccccc1)c1ccc(OC[C@@H]2CCNC2)cc1	42773144	HCJNLBXCKAAZJO-MRXNPFEDSA-N	295.426	4.001	0	40	CIAB	
Oc1ccc([C@H](NCc2ccsc2)c2ccccc2)cc1	58180797	VAPJGXATUJLOFT-GOSISDBHSA-N	295.407	4.333	0	40	CIAB	
Cc1cc(NC(=S)Nc2ccc(F)cc2)ccc1F	71760602	DHTWHQXAHRYFIJ-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
CCCCS[C@@H](C)C(=O)N[C@H](C)CCc1ccccc1	71877655	OYGOTMJVUWYJHZ-CABCVRRESA-N	293.476	4.046	0	40	CIAB	
CC[C@H](O)c1cnc(SC2CCCCC2)cc1C	72223838	CIHBVINSXBFXOE-AWEZNQCLSA-N	265.422	4.258	0	40	CIAB	
Cc1ccc(-c2nc3ccc(N)cc3o2)c(Cl)c1	73640067	NFHBWWZZIDFFDS-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
COc1ccc(C)cc1-c1ccc(Br)cc1	84197323	PQFUSKSNZGWRFK-UHFFFAOYSA-N	277.161	4.433	0	40	CIAB	
FC(F)(F)Oc1cnc(Cl)cc1SC(F)(F)F	91252890	IFKYCHBQASDLMF-UHFFFAOYSA-N	297.607	4.246	0	40	CIAB	
Fc1cc(Cl)ccc1OC(Cl)(Cl)Cl	95215733	SENIYVXQTWIAAJ-UHFFFAOYSA-N	263.910	4.186	0	40	CIAB	
Clc1cc(Cl)cc(/N=c2/ssnc2Cl)c1	100327595	AWNAXGVHEDOMLA-XYOKQWHBSA-N	297.619	4.397	0	40	CIAB	
CC1=C[C@H](C)[C@@H]2CO[C@H](c3ccc(N(C)C)cc3)[C@@H]1[C@H]2C	135924718	YCEDBHNMTCHTON-LNVXBPMESA-N	285.431	4.288	0	40	CIAB	
CC(C)(C)Oc1ccc(C(=O)Cc2ccccc2)cc1	143867687	HXKTXIHYEIJLKG-UHFFFAOYSA-N	268.356	4.289	0	40	CIAB	
CC(C)CC(=O)c1ccc(Br)cc1Cl	167759194	UXYJXSVBACFQAP-UHFFFAOYSA-N	275.573	4.331	0	40	CIAB	
Cc1ccccc1Oc1ncnc2sc(C)c(C)c12	121013	QBBAZGZWTDSFJF-UHFFFAOYSA-N	270.357	4.409	0	40	CIAB	
O=C(Nc1ccccc1)C1(c2ccccc2)CCCC1	281803	QOVNFHDQKWMOHW-UHFFFAOYSA-N	265.356	4.137	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2ccccc2C)c1	365088	NZZVRNWDUVCKOU-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
CCOc1ccc2nc(SC(C)C)c(C)cc2c1	420938	UMBBFPVMFNHKDU-UHFFFAOYSA-N	261.390	4.442	0	40	CIAB	
CCN(CC)C(=O)CC(c1ccccc1)c1ccccc1	994610	VRZRWCJJLSGPDK-UHFFFAOYSA-N	281.399	4.077	0	40	CIAB	
COc1cccc(C(=O)CCc2cccc(Cl)c2)c1	2517217	FBIJQPZANYOXHZ-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
COc1ccccc1C(=O)CCc1ccc(C)c(C)c1	2517631	UDLQZUYBSXATGT-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
CCOc1c(Cl)cc(Cl)cc1CNCC(C)C	8253413	YBVLFLDVZHXZFH-UHFFFAOYSA-N	276.207	4.138	0	40	CIAB	
O=C(c1nc2ccccc2[nH]1)[C@H]1C[C@@H]1c1ccc(Cl)cc1	9913604	OOECYCGYHJDWPJ-OLZOCXBDSA-N	296.757	4.203	0	40	CIAB	
O=C(Cc1ccccc1Cl)Nc1cccc2c1CCCC2	12777992	XCGKOJOMWDXGJO-UHFFFAOYSA-N	299.801	4.400	0	40	CIAB	
CC[C@H](Oc1cccc(C)c1)C(=O)N[C@H](C)c1ccccc1	19932826	ANAFUFDGHAZVBU-QAPCUYQASA-N	297.398	4.030	0	40	CIAB	
Cc1ccccc1-c1n[nH]c(SCc2ccccc2)n1	20195600	JOTKRONWVZACKQ-UHFFFAOYSA-N	281.384	4.072	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)CCCc1ccccc1	21304675	DOOMYDZIPNSUMY-UHFFFAOYSA-N	271.335	4.096	0	40	CIAB	
Cc1cc(-c2ccc3ccccc3c2)[nH]c(=S)n1	22126583	DYVJFKIXHAVUKM-UHFFFAOYSA-N	252.342	4.268	0	40	CIAB	
O=C(Nc1ccc(F)cc1F)Nc1cccc2ncccc12	27926120	GJHCAIREIHVFFK-UHFFFAOYSA-N	299.280	4.157	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](C(=O)N(C)[C@@H]2CCc3ccccc32)C1(C)C	30980610	JLPKDUFDHDFBPY-KURKYZTESA-N	297.442	4.371	0	40	CIAB	
C[n+]1c(/C=C\C=C/c2ccccc2)sc2ccccc21	31911984	ICSAXDKCCTYWSW-ORXDPHSNSA-N	278.400	4.452	0	40	CIAB	
Fc1ccccc1-c1ccc(C(F)(F)F)nc1F	47204597	BHLVSWKTVLJZRC-UHFFFAOYSA-N	259.177	4.046	0	40	CIAB	
CSc1cccc(Nc2nc3ccccc3o2)c1	48543878	GCAYLPSYNZYBRM-UHFFFAOYSA-N	256.330	4.293	0	40	CIAB	
Cc1ccc(NC(=O)c2nc3ccccc3s2)cc1C	75913585	BZJMHVRBBHLXGG-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
CC(C)(C)c1ccc(-c2ccccc2)cc1C(=O)O	85483144	BOPDISHICLITKG-UHFFFAOYSA-N	254.329	4.349	0	40	CIAB	
FC(F)(F)Sc1ncc(Cl)cc1Br	95918442	ZVGQQFVTAKKGEA-UHFFFAOYSA-N	292.507	4.109	0	40	CIAB	
Cc1cccc2cc(C(=O)Nc3ccc(F)cc3F)oc12	148153906	YAGCSVTVSHWRNY-UHFFFAOYSA-N	287.265	4.272	0	40	CIAB	
CC(=O)CCc1c(Cl)nc2ccc(C)cc2c1C	290678	ZBYRHLXWDHQBTD-UHFFFAOYSA-N	261.752	4.027	0	40	CIAB	
O[C@@H](c1ccccc1)[C@@H](NC1CCCCC1)c1ccccc1	1669471	AUJFQSIAONFRDP-PMACEKPBSA-N	295.426	4.384	0	40	CIAB	
CC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C	1709908	DSPAJONBGJJTAK-WJGSYVPMSA-N	262.352	4.119	0	40	CIAB	
CCCCCCN1CCN(c2cccc(Cl)c2)CC1	4054449	QTPPYQBUYPBJIC-UHFFFAOYSA-N	280.843	4.042	0	40	CIAB	
CCc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1	5559705	UCCUAUKMNDPYPW-UHFFFAOYSA-N	267.372	4.427	0	40	CIAB	
CCC[C@@H](C)NC(=O)CCSc1ccc(Cl)cc1	6944637	RRWCBVIHQMZHBT-LLVKDONJSA-N	285.840	4.127	0	40	CIAB	
c1coc(-c2cc(CSc3nc4ccccc4[nH]3)no2)c1	7221646	JNAHFYPONVKPPQ-UHFFFAOYSA-N	297.339	4.103	0	40	CIAB	
C[C@@H](Sc1nc2ccccc2o1)C(=O)c1ccccc1	8489882	AFJFQMJDVIYOLX-LLVKDONJSA-N	283.352	4.191	0	40	CIAB	
CCCCn1cnc2cc(NC(=O)C3CCCCC3)ccc21	9356219	XSLPIBZOOGIPQS-UHFFFAOYSA-N	299.418	4.355	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2ccc(Cl)c(N)c2)cc1	19803643	JRBWWEJQENUZKB-UHFFFAOYSA-N	288.778	4.298	0	40	CIAB	
O=C(O)c1ccccc1Oc1ccc(Cl)cc1Cl	21501863	IQJCZFBHCZXULX-UHFFFAOYSA-N	283.110	4.484	0	40	CIAB	
CC(=O)Nc1sc(-c2ccccc2)nc1-c1ccco1	27061790	HOXZUDWFTRBRPT-UHFFFAOYSA-N	284.340	4.029	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1ccc(OC)c(F)c1	35423906	HDVUHDKXPYYMSF-NSHDSACASA-N	252.329	4.233	0	40	CIAB	
Brc1ccc2nc(-c3ccccc3)oc2c1	41569348	YVZIBDQASKHGFK-UHFFFAOYSA-N	274.117	4.257	0	40	CIAB	
Cc1ccc(F)c(NC(=O)Nc2cccc(F)c2C)c1	51354570	IXNFVOJJKJVADI-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
OC1=Nc2ccsc2[C@@H](c2ccc(F)c(F)c2)SC1	71283522	OXOBYZTZYMHLID-GFCCVEGCSA-N	297.351	4.451	0	40	CIAB	
CC(=O)O[C@@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@H]2CC[C@@H]3C	72324073	HQKQRXZEXPXXIG-NXQUOZRTSA-N	264.409	4.181	0	40	CIAB	
COc1ccc(OC)c2c1[C@H]1[C@@H]3[C@@H]2[C@]24C=C[C@@]2(CC=CC4)[C@@H]13	104289886	PKXYQKDPSCSYBL-XGXHKTLJSA-N	292.378	4.037	0	40	CIAB	
Cc1ccc([C@H](O)c2ccc(-c3ccccc3)cc2)cc1N	226293406	LXMFHJSDSTZMQH-HXUWFJFHSA-N	289.378	4.326	0	40	CIAB	
c1ccc2sc(CN3CCC[C@H]3c3cnccn3)cc2c1	257236352	HBTLBMQFKGGZLL-INIZCTEOSA-N	295.411	4.028	0	40	CIAB	
Fc1ccc(Nc2nc(-c3ccncc3)cs2)cc1	8754	KLEKLZQENVFICU-UHFFFAOYSA-N	271.320	4.088	0	40	CIAB	
ClC1(Cl)[C@H]2Cc3ccccc3O[C@]21c1ccccc1	74624	ONUSTQNAQCDDEG-LSDHHAIUSA-N	291.177	4.321	0	40	CIAB	
CCCc1cc(=O)oc2c(C)c3oc(C)c(C)c3cc12	95492	ZYIHKZMOCKAODK-UHFFFAOYSA-N	270.328	4.417	0	40	CIAB	biogenic
CCOc1nnc(-c2ccc(C)cc2)c2ccccc12	103842	BMOBBJBHCYMHQQ-UHFFFAOYSA-N	264.328	4.004	0	40	CIAB	
CC(C)(C)c1cc2cccnc2n1Cc1ccccc1	1398820	HKWGHSOPQRXTGY-UHFFFAOYSA-N	264.372	4.382	0	40	CIAB	
CC(=O)Nc1cc2c3c(cccc3c1)-c1ccccc1-2	1574366	DCGVCFDUNWGKEI-UHFFFAOYSA-N	259.308	4.446	0	40	CIAB	
CCCC(=O)O[C@@H]1CCCC[C@@H]1C1CCCCC1	1608579	NUDKHOLOVCXNHR-HUUCEWRRSA-N	252.398	4.469	0	40	CIAB	
CCCCc1ccc(C(=O)CCCCCC(=O)O)cc1	2579952	HJBJCPHBOYLQCE-UHFFFAOYSA-N	276.376	4.247	0	40	CIAB	
Cc1cccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c1	3477200	OWONCZUHMBVEEH-RIYZIHGNSA-N	269.731	4.141	0	40	CIAB	
CCCc1nc(=S)c2c3c(sc2[nH]1)C[C@H](C)CC3	5643260	NLMPGKXHNHKMQE-MRVPVSSYSA-N	278.446	4.431	0	40	CIAB	
Cc1cccc(CSc2nc3ccccc3o2)c1	5815355	GCADXFLAUMTVGK-UHFFFAOYSA-N	255.342	4.429	0	40	CIAB	
CC[C@@H](C(=O)Nc1ccccc1C(C)=O)c1ccccc1	7002879	YTPMMTQEXHBMHQ-OAHLLOKOSA-N	281.355	4.022	0	40	CIAB	
O=C(Nc1ccccc1)c1csc(-c2cccs2)n1	7917997	RCDYSTQMZHXQRV-UHFFFAOYSA-N	286.381	4.124	0	40	CIAB	
FC(F)(F)c1cc(-c2ccc3ccccc3c2)[nH]n1	18161639	NSTYTVIETLMEHX-UHFFFAOYSA-N	262.234	4.249	0	40	CIAB	
Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccccc2C)c1	20111287	QBOFEKFCBBEXSY-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
FC(F)(F)c1cccc(-c2cccc(Cl)n2)c1	38777734	BDBMBOXXYHTUGS-UHFFFAOYSA-N	257.642	4.421	0	40	CIAB	
CC(C)CNc1cccc(N(C)C(=O)OC(C)(C)C)c1	45328580	QQGOCQCAWQONCU-UHFFFAOYSA-N	278.396	4.126	0	40	CIAB	
Cc1ccccc1C[S@@](=O)Cc1cccc(Cl)c1	58218881	WDJAIWSJSBAJKV-GOSISDBHSA-N	278.804	4.097	0	40	CIAB	
COc1cc(C(=O)CC(C)C)c(Cl)cc1Cl	107997922	YEOZUCKKZBLBLK-UHFFFAOYSA-N	261.148	4.231	0	40	CIAB	
CC[C@H](NC(=O)CCc1ccc(F)cc1)c1ccccc1C	223198867	IRZMBPWFLLLPEQ-SFHVURJKSA-N	299.389	4.334	0	40	CIAB	
CCOC(=O)c1ccc(C(=O)CCC2CCCC2)cc1	575361840	NLXUUTBKESMRAP-UHFFFAOYSA-N	274.360	4.016	0	40	CIAB	
Cc1ccc2nc(-c3ccc(Cl)c(N)c3)oc2c1	532134	PYKAWKGNMFTOIT-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1c[nH]c2ccccc12	1399484	PEVPFRSWSLLAJZ-UHFFFAOYSA-N	264.328	4.037	0	40	CIAB	
CCC[C@H](C(=O)OCCN1CCCC1(C)C)C1CCCC1	1680701	HXFJNSFVVSEVMC-INIZCTEOSA-N	295.467	4.011	0	40	CIAB	
CCCCNC(=O)Nc1cc(Cl)c(Cl)cc1C	1738901	CBIOKZBNOOZHRO-UHFFFAOYSA-N	275.179	4.223	0	40	CIAB	
CC[C@@]1(C)C[C@@](CCNCc2ccco2)(C(C)C)CCO1	2109813	BDNLJAUVIBLENP-ROUUACIJSA-N	293.451	4.381	0	40	CIAB	biogenic
c1ccc(CCNCC23CC4CC(CC(C4)C2)C3)cc1	4863700	MCPSZUCIOPHDKY-UHFFFAOYSA-N	269.432	4.035	0	40	CIAB	
O=C(NCc1cccs1)c1cc2c(s1)CCCCC2	5273221	PBHRRZVOKPHWOG-UHFFFAOYSA-N	291.441	4.009	0	40	CIAB	
Cc1cccc(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)c1	5292555	VXBYPZYHRHUKMM-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
CC[C@H]1CCCCN1[C@@H](C)C(=O)c1c[nH]c2ccccc12	5562904	KGJRLCFLZQGIOZ-KBPBESRZSA-N	284.403	4.004	0	40	CIAB	
Clc1ccc2oc(/C=C/c3ccc4c(c3)OCO4)nc2c1	6834391	DFVBZHZIORUVKS-QHHAFSJGSA-N	299.713	4.380	0	40	CIAB	
CC(=O)Nc1ccccc1OCc1cccc2ccccc12	7263174	IUPKKYYVTFZLNJ-UHFFFAOYSA-N	291.350	4.377	0	40	CIAB	
Cc1ccccc1C(=O)NCCCc1ccccc1Cl	13676522	DJZQOYCVSUOKAI-UHFFFAOYSA-N	287.790	4.011	0	40	CIAB	
CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(C)cc1C	14013240	QDJOWPQKBSQWRC-GOSISDBHSA-N	297.398	4.408	0	40	CIAB	
Clc1cccc(CNCc2ccccc2Cl)c1	16449759	VQCJHXBVPHFBDN-UHFFFAOYSA-N	266.171	4.283	0	40	CIAB	
O=C(Nc1ccccc1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2	16503560	IGJKJJONCSSDIV-ZPVISIIKSA-N	289.806	4.203	0	40	CIAB	
CCc1c(-c2nnc(-c3ccc(F)cc3)o2)csc1C	17022093	ZBZOKMMINGNNQM-UHFFFAOYSA-N	288.347	4.475	0	40	CIAB	
O=C(Nc1ccnc2ccc(Cl)cc12)c1ccccc1	17178300	XVATZQIXIVPLLG-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
C[C@H]1CCCC[C@H]1NC(=O)Cc1cccc2ccccc12	21875387	CYQFZRGOYDWWFR-KBXCAEBGSA-N	281.399	4.077	0	40	CIAB	
Cc1cccc(C(=O)N[C@@H](C)c2cccc3ccccc23)n1	24906309	IKKPLBSWTIBUPN-AWEZNQCLSA-N	290.366	4.034	0	40	CIAB	
Cc1ccccc1C(=O)Nc1ccc(C)c2ncccc12	31092046	GBISYRNMOCIORY-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
Oc1cc2ccccc2nc1-c1ccccc1Cl	37868682	DGORGRSHXPMCSE-UHFFFAOYSA-N	255.704	4.261	0	40	CIAB	
Clc1c(CNCC2CC2)sc2ccccc12	37988549	HJYDZPBHHMPJMH-UHFFFAOYSA-N	251.782	4.054	0	40	CIAB	
Cc1ccc(F)c(NC(=O)N2CC[C@H]3CCCC[C@@H]3C2)c1	40099203	YQUPEJYOTKBUOV-ZIAGYGMSSA-N	290.382	4.178	0	40	CIAB	
Fc1ccc([C@H]2CCCN2c2nc3ccccc3o2)cc1	51650485	PXVDYOHMTLBYLC-OAHLLOKOSA-N	282.318	4.308	0	40	CIAB	
Cc1ccc(-c2cc(-c3cccc(C)c3)nc(N)n2)cc1	71977860	XGSXOKOZKYTFCX-UHFFFAOYSA-N	275.355	4.010	0	40	CIAB	
O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl	73101432	FBQNSJYLOZETLS-UHFFFAOYSA-N	282.130	4.032	0	40	CIAB	
C[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21	90549959	NDRMMDOKLOFYQE-MRVPVSSYSA-N	264.166	4.370	0	40	CIAB	
CO[C@H](C)c1nc(Cl)cc(-c2ccccc2Cl)n1	96529166	WSJWPZUWDJFBNG-MRVPVSSYSA-N	283.158	4.158	0	40	CIAB	
CC[C@@]1(C)[C@@]2(C)N=N[C@@]1(c1ccccc1)[C@H]1C=C[C@H]12	104292790	UKTLNKJCFDGWLI-XAJHFOFHSA-N	252.361	4.339	0	40	CIAB	
CC(C)Oc1ccccc1C(=O)NCCC1=CCCCC1	219734046	PVEDWJDZJRLFJC-UHFFFAOYSA-N	287.403	4.094	0	40	CIAB	
CCN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1F	224541107	OOYQWIVNHRDTKM-UHFFFAOYSA-N	291.753	4.141	0	40	CIAB	
Cc1cc(Oc2ccccc2)nc(NCc2ccccc2)n1	73470	HQUWRJBESLQPBK-UHFFFAOYSA-N	291.354	4.189	0	40	CIAB	
Cc1ccc([C@H]2C[C@H](C(=O)O)C(C)(C)[C@@H]2C)c(C)c1	122195	JNEDDFJAXUWAMQ-VHDGCEQUSA-N	260.377	4.154	0	40	CIAB	
Cc1ccc(S[C@H](C)C(=O)c2ccccc2)cc1	521572	GCLOIYWZIOZWHA-CYBMUJFWSA-N	256.370	4.359	0	40	CIAB	
O=c1cccc(-c2ccccc2)n1Cc1ccc(Cl)cc1	1385003	GLANVZKQWUNRLU-UHFFFAOYSA-N	295.769	4.217	0	40	CIAB	
FC(F)(F)c1ccc(Cl)c(NC2=NCCCS2)c1	1673778	FRTWVYOZMPESPI-UHFFFAOYSA-N	294.729	4.264	0	40	CIAB	
Clc1nc(Oc2ccccc2)nc(Oc2ccccc2)n1	4887392	WPAYYYDSSCOEHN-UHFFFAOYSA-N	299.717	4.110	0	40	CIAB	
CC[C@H](Oc1ccc(C)cc1)C(=O)N[C@@H](C)c1ccccc1	8041364	VPAAZEOXRCQNDT-YJBOKZPZSA-N	297.398	4.030	0	40	CIAB	
CC(C)(C)c1ccc(O)c(NC(=O)c2cccs2)c1	21899246	KHRWHIMTZAGQKR-UHFFFAOYSA-N	275.373	4.004	0	40	CIAB	
COC(=O)c1[nH]c2ccc(C)cc2c1-c1ccc(F)cc1	22001137	TVRIEWUGJXZDQN-UHFFFAOYSA-N	283.302	4.069	0	40	CIAB	
CCCn1ccc(-c2cccc(-c3nc(C)cnc3C)c2)n1	23311088	CVKKBBYDFOHNFL-UHFFFAOYSA-N	292.386	4.034	0	40	CIAB	
Cc1ccc(CCC(=O)NC2CCC(C)CC2)cc1Cl	32847815	ROKWHHPHBOCRPN-UHFFFAOYSA-N	293.838	4.276	0	40	CIAB	
O=C(O)c1ccccc1SCCc1ccccc1Cl	34927178	MKYIOSFMRGRTLC-UHFFFAOYSA-N	292.787	4.373	0	40	CIAB	
COC(=O)[C@@]1(C)CC[C@H](/C=C\c2ccccc2)C1(C)C	36019081	KIBWOROPKSAZGE-SETUIKPDSA-N	272.388	4.315	0	40	CIAB	
CC(C)c1ccccc1NC(=O)NCc1ccccc1F	40097317	RTFFABUOJHVZIE-UHFFFAOYSA-N	286.350	4.271	0	40	CIAB	
Cc1csc(SCc2ncc(-c3ccccc3)o2)n1	40159257	OIIXFBRSMLILOB-UHFFFAOYSA-N	288.397	4.399	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1cnc(Cl)cc1C	72217864	HGSADHNGLJJJNR-CQSZACIVSA-N	266.816	4.371	0	40	CIAB	
Cc1ccc2nc3[nH]nc(C)c3c(-c3ccccc3)c2c1	95116039	AHLCFOTWGOGQOB-UHFFFAOYSA-N	273.339	4.395	0	40	CIAB	
CN(c1ccccc1)c1cc(Br)ccc1F	95915641	PIWDRGGETMANNH-UHFFFAOYSA-N	280.140	4.356	0	40	CIAB	
Cc1cc(F)cc(C(=O)c2c(F)cccc2Cl)c1	95916967	SRQPECCMLVWQQC-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CCc1ccc([C@@H](C)N[C@@H](c2nccs2)C2CC2)o1	96478564	KKEDFKSGRMBLID-QMTHXVAHSA-N	276.405	4.100	0	40	CIAB	
S=C(Nc1ccccc1)Nc1cccc2ncccc12	130435043	FWSVQULJKHSGNS-UHFFFAOYSA-N	279.368	4.044	0	40	CIAB	
Fc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1ccccc1F)N2	409190303	RVKNFKNNQLBCPM-OAUYIBNBSA-N	287.309	4.209	0	40	CIAB	
O=C(Cc1cccs1)Nc1ccc2ccccc2c1	341341	FMXXZPHXYWQHJI-UHFFFAOYSA-N	267.353	4.083	0	40	CIAB	
Oc1ccccc1-c1nc2ccccn2c1NC1CCCC1	417878	BJTPMZHOIOLEAL-UHFFFAOYSA-N	293.370	4.061	0	40	CIAB	
COc1cc2ccccc2cc1C(=O)Nc1ccccc1	1441826	CEYMDNNZPKIMJH-UHFFFAOYSA-N	277.323	4.101	0	40	CIAB	
CCOP(=O)(/C=C(\Cl)c1ccccc1)OCC	1698493	VZJDFIKGZLQPMF-BENRWUELSA-N	274.684	4.490	0	40	CIAB	
Cc1nnsc1Sc1ccc(Cl)c(Cl)c1	3125241	PLWXYWXIPZZCGL-UHFFFAOYSA-N	277.201	4.305	0	40	CIAB	
O=C(OCc1ccccc1)C1(c2ccc(F)cc2)CCCC1	3264769	MBFIGNASTVHIHZ-UHFFFAOYSA-N	298.357	4.381	0	40	CIAB	
O[C@H](CC(Cl)(Cl)Cl)c1nc2ccccc2s1	4523730	ZAMATCXTOJEISM-SSDOTTSWSA-N	296.606	4.090	0	40	CIAB	
OC1=N[C@@H](c2ccco2)Nc2scc(-c3ccccc3)c21	4571801	BXSYNBCMCNCJFA-CQSZACIVSA-N	296.351	4.437	0	40	CIAB	
Oc1ccccc1-c1nc(/C=C/c2ccc(Cl)cc2)no1	5396470	RFCHQWCUMHDEKX-JXMROGBWSA-N	298.729	4.266	0	40	CIAB	
S=c1[nH]c2ccccc2cc1Cc1ccccc1	5757220	KMFZCDXUPXIHSE-UHFFFAOYSA-N	251.354	4.488	0	40	CIAB	
C/C=C/C=C/C(=O)Nc1ccc(Cl)c(Cl)c1	8286795	AYQVMKUFXSDSJB-MQQKCMAXSA-N	256.132	4.064	0	40	CIAB	
COc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1C	9140048	REBNVHUUVBHYLJ-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
COc1ccc(C(=O)c2cc3ccccc3o2)cc1Cl	13004254	CAVBRDHCSXUWMY-UHFFFAOYSA-N	286.714	4.326	0	40	CIAB	
C[C@@H](NC(=O)NC1CCCCC1)c1ccc(Cl)s1	13745088	HRIHSJFIRWZWML-SECBINFHSA-N	286.828	4.094	0	40	CIAB	
O=C(Nc1cc(F)ccc1F)c1ccc(-n2cccc2)cc1	15657861	AJIGUBFOPBXCNN-UHFFFAOYSA-N	298.292	4.008	0	40	CIAB	
CC(C)c1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1	16022802	CFGIGADMHUVHIL-AWEZNQCLSA-N	279.383	4.401	0	40	CIAB	
COc1cccc(COc2ccc(Br)cc2)c1	19806497	WMPLHYFMDVIJLL-UHFFFAOYSA-N	293.160	4.037	0	40	CIAB	
CCC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)O)c2C1	20255052	CSIGYJLDIGJVPF-GFCCVEGCSA-N	297.398	4.474	0	40	CIAB	
Cc1ccc(SCCC(=O)N[C@H](C)c2ccccc2)cc1	27690621	TZZWVOZMJMWBIH-OAHLLOKOSA-N	299.439	4.355	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc(Cl)s1	32039123	SYMWZJKKTKLPIB-MRVPVSSYSA-N	283.755	4.032	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1ccc(OC)c(F)c1	35423904	HDVUHDKXPYYMSF-LLVKDONJSA-N	252.329	4.233	0	40	CIAB	
COc1cccc(/C=C/c2ccc(Cl)s2)c1CO	35973569	VWJVZINDXBYAFK-AATRIKPKSA-N	280.776	4.073	0	40	CIAB	
COc1ccc(C(=O)c2c[nH]c3cc(Cl)ccc23)cc1	36947570	PWPLWTXNACIGEF-UHFFFAOYSA-N	285.730	4.061	0	40	CIAB	
CCC[C@H](C)NC(=O)Nc1c(C)cccc1C(C)C	40098087	FUAYEFQUQAGHSQ-ZDUSSCGKSA-N	262.397	4.429	0	40	CIAB	
CCc1ccc(-c2csc(Br)n2)cc1	41387124	DPVUSBDBEOXCSL-UHFFFAOYSA-N	268.179	4.135	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)nc1	45028548	ZLMQDGZIHOICCL-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
Clc1cccc([C@H]2NCc3ccccc3-n3cccc32)c1	55008562	FEPWBNKZJMBZST-GOSISDBHSA-N	294.785	4.323	0	40	CIAB	
CN(Cc1cccc2ccccc12)C(=O)CCC(F)(F)F	79481856	PTHWXKLSQHZZEK-UHFFFAOYSA-N	295.304	4.141	0	40	CIAB	
O=C(c1cc(F)c(F)c(F)c1)c1cccc(F)c1Cl	95917357	YIRIOPJMKHGVDP-UHFFFAOYSA-N	288.627	4.127	0	40	CIAB	
Cc1ccc([C@@H]2COc3ccc(Cl)cc3N2)cc1	96531172	HHSZLEWCUMELLP-AWEZNQCLSA-N	259.736	4.194	0	40	CIAB	
CC[C@@H]1c2ccsc2CCN1C(=O)[C@@H]1C[C@H]2CC[C@H]1C2	108992760	CQCFPEJJKKSYMM-DDHJSBNISA-N	289.444	4.020	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)Cc1ccc(C)c(C)c1	224239457	MLOYFQZDVWLNNL-MRXNPFEDSA-N	275.436	4.179	0	40	CIAB	
Nc1ccc2nc(SCc3ccccc3F)sc2c1	551701	PENSRDUGWLUVKT-UHFFFAOYSA-N	290.388	4.310	0	40	CIAB	
CCCCCCNC(=O)CCCOc1cccc(C)c1C	1786370	VYUNFYRQPIJTMR-UHFFFAOYSA-N	291.435	4.159	0	40	CIAB	
COc1ccc(CCC(=O)c2cc(F)cc(Cl)c2)cc1	2516577	VRBYMWDOORNLNS-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
COc1ccccc1C(=O)CCc1ccc(C)cc1C	2517475	GFPSOTYAQRQWGS-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
CC(C)c1ccc(C(=O)CCCCCCC(=O)O)cc1	2579949	LKZJNXVLCUICBO-UHFFFAOYSA-N	276.376	4.418	0	40	CIAB	
CC[C@@H]1CCCCN1C(=S)Nc1ccccc1Cl	3209042	PHUZIMTVRGDTCW-LLVKDONJSA-N	282.840	4.301	0	40	CIAB	
CC[C@H](O)c1cc(Cl)ccc1NC(=O)c1ccccc1	4733150	ZYUACCOAUOUIID-HNNXBMFYSA-N	289.762	4.036	0	40	CIAB	
O=c1oc2cc(OCc3cccc(Cl)c3)ccc2s1	5749813	FOUWDCCOLQAWOB-UHFFFAOYSA-N	292.743	4.087	0	40	CIAB	
Cc1cc(C(=O)N(C)[C@@H]2CCCc3ccccc32)c(C)o1	13020221	MDRFJFBDYLTQBO-QGZVFWFLSA-N	283.371	4.046	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1C(=O)c1ccc2c(c1)CCCC2	17334759	UOHAPEPWHCZAGX-CQSZACIVSA-N	291.394	4.157	0	40	CIAB	
O=C(O)[C@H](Oc1cccc2ccccc12)c1ccccc1	19669916	QRUFVLNJNKLSKH-QGZVFWFLSA-N	278.307	4.045	0	40	CIAB	
Cc1ccc(C(=O)c2ccccc2Br)cc1C	34977072	VLORJBYDDDEKFI-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
CC(=O)c1cccc(N[C@H](C)c2ccc(F)cc2)c1	40004962	VNOLORSYKWJUAY-LLVKDONJSA-N	257.308	4.201	0	40	CIAB	
CC(C)c1ccc2nc(Br)sc2c1	40543187	SHUUYBSSQYZYJB-UHFFFAOYSA-N	256.168	4.182	0	40	CIAB	
CN(C(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccccc1	43567092	XCEAYMIEMQOHPN-UHFFFAOYSA-N	297.251	4.121	0	40	CIAB	
CC[C@H](C)NC(=O)c1ccccc1SCc1ccco1	48326329	KXURHLFXVAODQA-LBPRGKRZSA-N	289.400	4.100	0	40	CIAB	
Cc1cc2cc(NC(=O)c3cc4c(s3)CCC4)ccc2[nH]1	58393489	GAMUVHOBIQGWDQ-UHFFFAOYSA-N	296.395	4.279	0	40	CIAB	
Cc1ccc(C2=NNC3(S2)C2CC4CC(C2)CC3C4)cc1	59431967	YNMVJCXJTYNASU-UHFFFAOYSA-N	298.455	4.145	0	40	CIAB	
CCCN1CCC[C@H]1c1ccc(N(C(C)C)C(C)C)nc1	72212958	WEHXKDSCQZRFBX-KRWDZBQOSA-N	289.467	4.252	0	40	CIAB	
c1ccc(-c2n[nH]nc2Nc2ccc3ccccc3c2)cc1	85220964	UNGDIWZUOAPHMO-UHFFFAOYSA-N	286.338	4.369	0	40	CIAB	
Cc1cc([C@@H](O)c2cccn2C)ccc1-c1ccccc1	95728646	VRKFWFAENCRCRF-LJQANCHMSA-N	277.367	4.082	0	40	CIAB	
CCCOc1cc(OC(F)(F)F)ccc1Br	95915364	PHELPMKRWPBJBB-UHFFFAOYSA-N	299.086	4.137	0	40	CIAB	
CCCCCOc1cc(F)c(F)cc1Br	95915417	GUXJDNCWYKPAQO-UHFFFAOYSA-N	279.124	4.296	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H]2CCCc3sccc32)cc1C	95944832	AYRXQWKQDLGHLR-OAHLLOKOSA-N	285.412	4.172	0	40	CIAB	
CCc1c(Cl)nc(-c2cccc(F)c2)nc1Cl	110621324	BMAJBESTEQVUIR-UHFFFAOYSA-N	271.122	4.152	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1ccccc1SC	199334512	ZQIRHFOSVYUVDN-CYBMUJFWSA-N	279.449	4.355	0	40	CIAB	
CCNc1ccc(NC(=O)c2cc3ccccc3o2)cc1	226285544	JTLOPQOZXOADPC-UHFFFAOYSA-N	280.327	4.117	0	40	CIAB	
CCCN1c2cc(F)c(C(=O)O)cc2[C@H](C)CC1(C)C	260714614	DCKQQOJDZNUPIL-SNVBAGLBSA-N	279.355	4.026	0	40	CIAB	
CCC(C)(C)C(=O)c1ccc(Br)c(OC)c1	381002372	PDZIUUWKTDOYIL-UHFFFAOYSA-N	285.181	4.077	0	40	CIAB	
O=C(COc1ccccc1)c1cc(Cl)cc(F)c1Cl	575242840	LEBKVKZTEKUANN-UHFFFAOYSA-N	299.128	4.394	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1cc(F)c(F)c(OC)c1	575358436	VJDSAXBRUKRZGK-SNVBAGLBSA-N	270.319	4.373	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2o1	149660	DJXNYOPSVGCFQJ-UHFFFAOYSA-N	271.703	4.339	0	40	CIAB	
O=C(CSCc1ccc(Cl)cc1)c1ccccc1	338891	GNXLKAWDONGJQE-UHFFFAOYSA-N	276.788	4.456	0	40	CIAB	
OCCn1c2ccc(Cl)cc2c2cc(Cl)ccc21	501574	PDFHYKRXZWIXLK-UHFFFAOYSA-N	280.154	4.094	0	40	CIAB	
CCc1cccc(C)c1NC(=O)[C@@H](CC)Oc1ccccc1	994509	YXZNJULSOSIRTH-QGZVFWFLSA-N	297.398	4.354	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)cc1Cl	1084955	IETYQASZVIEFLT-DMDPSCGWSA-N	263.768	4.023	0	40	CIAB	
Clc1c(Cl)c(Cl)c2nsnc2c1Cl	1592212	OQGXEFXEBPYMQR-UHFFFAOYSA-N	273.959	4.305	0	40	CIAB	
O=C(Nc1ccc2c(c1)C(=O)c1ccccc1-2)c1ccccc1	1724483	FBRABOYEEFPQIT-UHFFFAOYSA-N	299.329	4.150	0	40	CIAB	
CCc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1	1930559	KGAFDDRWXRRROF-KPKJPENVSA-N	269.319	4.040	0	40	CIAB	
CCCCC(=O)Nc1nc2c(C)c(C)ccc2s1	6203224	JFMWLGSRWVYAPM-UHFFFAOYSA-N	262.378	4.042	0	40	CIAB	
Clc1cccc(-c2ccc(CNCc3ccco3)o2)c1	6754826	BXLWPKQXCPFSEV-UHFFFAOYSA-N	287.746	4.483	0	40	CIAB	
CCc1nc(Cl)c2c3c(sc2n1)C[C@H](C)CC3	8339453	PQGBGFUQHAABIO-SSDOTTSWSA-N	266.797	4.032	0	40	CIAB	
Cc1ccc(C(=O)Nc2cc(Cl)cc3cccnc23)cc1	12987690	OFZAWULSVHDLLE-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc3cc[nH]c3c2)cc1	13577553	FMCUSYBHEVYKMT-UHFFFAOYSA-N	281.384	4.285	0	40	CIAB	
CC[C@H](Oc1ccccc1C)C(=O)Nc1cccc(C)c1C	13994865	CVSWGMPISWZTCO-KRWDZBQOSA-N	297.398	4.408	0	40	CIAB	
O=C(O)[C@H](Sc1cccc2cccnc12)c1ccccc1	16477147	AXLYXXCCWLAJMU-MRXNPFEDSA-N	295.363	4.153	0	40	CIAB	
COc1ccc2c(c1)C[C@@H](C)C1=C2CC[C@]2(C)C(=O)CC=C12	16609716	BEFQTCFMLIYFTO-ODXCJYRJSA-N	294.394	4.340	0	40	CIAB	
CCC[C@H](C)NC(=O)c1sc2cccc(F)c2c1C	19679850	QRRXBSPUWKJJDB-VIFPVBQESA-N	279.380	4.267	0	40	CIAB	
CC[C@H](C)O[C@H]1c2ccccc2C(=O)N1Cc1ccccc1	19799755	NWCBKPUVAZMPLG-LIRRHRJNSA-N	295.382	4.156	0	40	CIAB	
COc1ccc2ncc3c(-c4ccc(C)cc4)n[nH]c3c2c1	21923394	FUNUVFGVNYHOFI-UHFFFAOYSA-N	289.338	4.095	0	40	CIAB	
Cc1csc(Sc2nnc(-c3ccccc3)s2)n1	24985463	JOUDNMUTVUWQGI-UHFFFAOYSA-N	291.426	4.121	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2sccc2-n2cccc2)c1	25153370	OESZDMAZLPCESP-UHFFFAOYSA-N	296.395	4.408	0	40	CIAB	
CCc1ccccc1NC(=O)NCCC1=CCCCC1	40103452	RALBSVIECZUVHV-UHFFFAOYSA-N	272.392	4.261	0	40	CIAB	
CCc1nc(NC(=O)[C@@H](CC)c2ccccc2)sc1C	48804943	XQILFYALVVLOLT-ZDUSSCGKSA-N	288.416	4.146	0	40	CIAB	
COc1ccc2c(c1)c(CNC(C)C)c(C)n2CC(C)C	223768980	WHWAOYWHWSAYFH-UHFFFAOYSA-N	288.435	4.112	0	40	CIAB	
CC(C)CNC(=O)c1ccc(CSc2ccccc2)cc1	301241493	QPWTZVDJTCEWSM-UHFFFAOYSA-N	299.439	4.365	0	40	CIAB	
CCc1cc(C(=O)C(F)(F)C(F)(F)F)ccc1Cl	575242609	ASNVPERPSSUVNP-UHFFFAOYSA-N	286.627	4.283	0	40	CIAB	
Cc1cccc(Nc2ncnc3sc(C)cc23)c1	109732	FNPZYHFVDCMRKQ-UHFFFAOYSA-N	255.346	4.052	0	40	CIAB	
Cc1nc2ccc(Br)cc2c2c1C[C@H](C)S2	290704	ZRRJLAAHPYGTEN-ZETCQYMHSA-N	294.217	4.342	0	40	CIAB	
COP(=O)(Cc1ccccc1)Cc1ccccc1	393263	ILKIVFZKEYTAFQ-UHFFFAOYSA-N	260.273	4.311	0	40	CIAB	
Cc1ccc([C@@H](O)P(=O)(OC(C)C)OC(C)C)cc1	2245054	NLBYWECTKOSQHZ-AWEZNQCLSA-N	286.308	4.029	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1	2652254	PNMYPOXUCWKFJD-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CC[C@@H](C)c1ccc(NC(=O)/C=C/c2cnn(CC)c2)cc1	2762013	JLRJASDOVZEHGX-JBNJFFQFSA-N	297.402	4.068	0	40	CIAB	
Cc1ccc(-c2nn(Cc3ccccc3)cc2C=O)cc1C	3416099	AJCJKOJVNWOCFK-UHFFFAOYSA-N	290.366	4.028	0	40	CIAB	
CCCCCC[C@@H]1OC[C@]2(CO)[C@@H](C)C=C(C)[C@H]1[C@H]2C	4027026	AUOVKGKQXRJJTJ-FLXSYLCISA-N	280.452	4.183	0	40	CIAB	biogenic
CCN(CC)CCOc1c(C)cccc1Cc1ccccc1	5469598	ULKZHKCOLURVIB-UHFFFAOYSA-N	297.442	4.306	0	40	CIAB	
O=C(/C=C/c1ccco1)OCc1cccc(C(F)(F)F)c1	6078669	TVPGHUNJZNZULR-VOTSOKGWSA-N	296.244	4.055	0	40	CIAB	
O=C(CCC1CCCCC1)Nc1cccnc1Cl	6321390	HWINIKUIIJTWAS-UHFFFAOYSA-N	266.772	4.034	0	40	CIAB	
Cc1cccc(CC(=O)Nc2ccc(Cl)cc2Cl)c1	8723327	UWUPCBDJXHWVFL-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
Cc1cccc(-c2nnc([C@@H](C)Nc3ccccc3)o2)c1	9602987	PFYZXTNKEKMYKX-CYBMUJFWSA-N	279.343	4.218	0	40	CIAB	
C[C@H](NC(=O)Nc1cccc2ccccc12)c1cccnc1	12537327	PSYDWFZXOGSJFY-ZDUSSCGKSA-N	291.354	4.118	0	40	CIAB	
O=C(C[C@@H]1C=CCC1)Nc1ccc2c(c1)OC1(CCCC1)O2	12594406	LPRBHFBWMMFYQG-CYBMUJFWSA-N	299.370	4.023	0	40	CIAB	
O=C(Nc1ccc(F)c(Cl)c1)c1cc(F)cc(F)c1	14254602	UCSRPXBAQWIAOO-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
CCc1ccc(OCCNc2cccc(C)c2)cc1	19737970	WUZCTMSQJINSPX-UHFFFAOYSA-N	255.361	4.048	0	40	CIAB	
Cc1ccoc1C(=O)Nc1nc(-c2cccs2)cs1	21668288	IGXBMSJGLGQYMA-UHFFFAOYSA-N	290.369	4.025	0	40	CIAB	
Fc1ccc(CCNCc2ccc(-c3ccccc3)o2)cc1	22076467	ZNIPHYHOWJPZJM-UHFFFAOYSA-N	295.357	4.418	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)c2cc3ccccc3o2)cc1	36623306	BBDWELUATLMBRL-ZDUSSCGKSA-N	293.366	4.486	0	40	CIAB	
CCCCC[C@H](NCc1cccnc1)c1ccccc1	37232207	IIRJWAVDSRAORT-SFHVURJKSA-N	268.404	4.493	0	40	CIAB	
Cc1ccc2nc(Nc3ccc(Cl)cc3)[nH]c2c1	41596673	JGDVOFQCBHOVQG-UHFFFAOYSA-N	257.724	4.268	0	40	CIAB	
O=C1[C@H]2CC[C@@H]3CC[C@H](C[C@@]14C[C@H]1CC[C@H]5CC[C@H]4[C@H]51)[C@H]32	71785703	LVWAEJTZJODBRA-APWVSZRDSA-N	284.443	4.454	0	40	CIAB	
CCCN1CCC[C@H]1c1ccc(OCc2ccccc2)nc1	72212021	HSHOMJRUZSEVSE-SFHVURJKSA-N	296.414	4.208	0	40	CIAB	
COc1cc(-c2cccc(Br)c2)cc(F)c1F	95730469	XAPTUKSQJWVVJU-UHFFFAOYSA-N	299.114	4.403	0	40	CIAB	
C[C@@H](NC(=O)CCC1CCCCC1)[C@H]1C[C@H]2CC[C@H]1C2	102589671	DRLPHXDOFBMGMZ-BSWAZPDLSA-N	277.452	4.288	0	40	CIAB	
CCOc1ccc(CNc2ccc(OC)cc2)cc1Cl	106979507	GJEPMKYUZSWXDY-UHFFFAOYSA-N	291.778	4.359	0	40	CIAB	
CC(C)Oc1ccccc1C(=O)NC1CCCCCCC1	219736678	VMFLIYXDYOUXRZ-UHFFFAOYSA-N	289.419	4.317	0	40	CIAB	
CC[C@@H](NC(=O)Cc1cccs1)c1ccc(C)cc1C	224031637	BUVKWXVATCNVTP-MRXNPFEDSA-N	287.428	4.175	0	40	CIAB	
CC[C@@H](C)OCCCC(F)(F)C(F)(F)Br	1083807052	WKUQMKQBOCICQA-SSDOTTSWSA-N	295.114	4.205	0	40	CIAB	
Cc1ccc2oc(-c3ccccc3C)cc(=O)c2c1	57870	QOUNADNCAOICIY-UHFFFAOYSA-N	250.297	4.077	0	40	CIAB	biogenic,in-vitro
CCc1ccc([C@@H]2CC(=O)Nc3cc(C)c(C)cc32)cc1	90309	ZDPQETWKGYTILX-INIZCTEOSA-N	279.383	4.340	0	40	CIAB	
Cc1cccc(NC(=O)c2cc(Cl)nc3ccccc23)c1	238537	RCGLESAHFNUFBR-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2ccc(Cl)cc2)C1	250079	JZNIFALYALTLLR-YOEHRIQHSA-N	291.822	4.381	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)NC2CCCCCC2)cc1	383607	ZDJZFSHDQDNOHM-UHFFFAOYSA-N	273.420	4.437	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=O)COc1ccccc1	568977	MJAUWUAEMJPYER-CQSZACIVSA-N	283.371	4.218	0	40	CIAB	
CCCCN(CCCC)C(=O)c1ccccc1OCC	1599164	UPRWFOUJAWWCOV-UHFFFAOYSA-N	277.408	4.128	0	40	CIAB	
CCCCCC[C@H](CCCCc1ccccc1)C(N)=O	3033141	DZTVRQSTQNHOCN-QGZVFWFLSA-N	275.436	4.471	0	40	CIAB	
Fc1ccc(Oc2ncnc3sccc23)c(Cl)c1	3261971	VUGSQPIJQIAHNL-UHFFFAOYSA-N	280.711	4.276	0	40	CIAB	
COc1ccccc1/C=C/c1nc(=S)c2ccccc2[nH]1	4536818	NEAOOWSZAITYSB-ZHACJKMWSA-N	294.379	4.471	0	40	CIAB	
CCN(c1ccc(NC(=O)c2ccc(C)cc2)cc1)C(C)C	5200384	JRSVCTATHLEYKJ-UHFFFAOYSA-N	296.414	4.482	0	40	CIAB	
O=C(Nc1cc(-c2ccc(Cl)cc2)no1)c1ccccc1	9134317	MLWSLCYWVAACCY-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
CCCc1ccc(NC(=O)Nc2cccc(OC)c2)cc1	11551934	QYGWXYSCTBOXGZ-UHFFFAOYSA-N	284.359	4.292	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cc(F)cc(F)c2)c(C)c1	17515679	RHEMVFWAAVZONB-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CN(C(=O)CCc1ccc(C(C)(C)C)cc1)C1CCCC1	19932335	VDXOPAMONCFXDV-UHFFFAOYSA-N	287.447	4.318	0	40	CIAB	
Cc1ccc(OC2CCCC2)c(Br)c1	20077748	AAIGCHRNHULVMU-UHFFFAOYSA-N	255.155	4.079	0	40	CIAB	
CC(C)(C)P(c1cccc(C(=O)O)c1)C(C)(C)C	22611975	RTRJRAZYROADJH-UHFFFAOYSA-N	266.321	4.089	0	40	CIAB	
CCNCc1cc(C)c(OCc2cccc(C)c2)c(C)c1	34656866	XHTDAMHQXFUGGE-UHFFFAOYSA-N	283.415	4.300	0	40	CIAB	in-vitro
CC(C)c1cc(Cl)ccc1OCC[C@H]1CCCNC1	42770913	NKBZHCFJXLKWKB-CYBMUJFWSA-N	281.827	4.232	0	40	CIAB	
CCCN1CCCC[C@H]1c1ccc(SCC)nc1	72217140	YEBIMRSTZKJZLH-AWEZNQCLSA-N	264.438	4.131	0	40	CIAB	
C[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)c1ccc(Cl)cc1	75107179	QINGXOAZNAYXQU-DYVFJYSZSA-N	299.801	4.358	0	40	CIAB	
CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1N	89194897	JHLNSXAYRYQYFG-UHFFFAOYSA-N	284.359	4.283	0	40	CIAB	in-vitro
CCCC[C@H](CC)COCCN(C(C)C)C(C)C	96180978	ZIILPLXBYOAMEO-INIZCTEOSA-N	257.462	4.338	0	40	CIAB	
CC[C@H](N[C@@H](CC)c1ccc(F)cc1)c1ccncc1	97228407	RVPNYVJWZXUTGK-IRXDYDNUSA-N	272.367	4.413	0	40	CIAB	
CC(C)(C)C(=O)N1[C@H]2CC[C@H]1CC(c1ccc(F)cc1)C2	100166312	PEVFKTKUGDHKLF-HOTGVXAUSA-N	289.394	4.109	0	40	CIAB	
Cc1ccc(-c2csc([C@@H]3CCCO3)n2)s1	136478338	BGDNQGIGRLJDAP-JTQLQIEISA-N	251.376	4.032	0	40	CIAB	
CSc1ccc(C(=O)c2coc3cc(O)ccc23)cc1	170622821	GNNBHEGOGNPBJJ-UHFFFAOYSA-N	284.336	4.091	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@@H](C)Oc1cc(C)ccc1C(C)C	223838508	IDJFUPJZYQHRLB-LSDHHAIUSA-N	291.435	4.191	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)c2ccc(OC)c(C)c2)cc1	224061228	VAQKFWDJTPGHJH-AWEZNQCLSA-N	297.398	4.057	0	40	CIAB	
CC(C)[C@H](C)NC(=O)/C=C/c1ccc(C(C)(C)C)cc1	225184694	QTIAWYQIWQTQPJ-TZIYXEQSSA-N	273.420	4.158	0	40	CIAB	
Cc1cc(C)c(OCc2nc3ccccc3[nH]2)c(C)c1	226072785	IYPSYTFEDUNVNB-UHFFFAOYSA-N	266.344	4.067	0	40	CIAB	
Cc1ccc(C2=NN[C@]3(C[C@H]4C[C@H]3[C@@H]3CCC[C@H]43)S2)cc1	253565361	HQLRKYYGUPFETA-MAPUTHEBSA-N	298.455	4.145	0	40	CIAB	
CC(C)CC1CC(CN)(c2ccc(Br)cc2)C1	685937702	PHEDPWOVNRAWPU-UHFFFAOYSA-N	296.252	4.102	0	40	CIAB	
Cc1cc(C)c2nc(-c3ccc(Cl)cc3)oc(=O)c2c1	49056	AEHLWGZEOMJCOC-UHFFFAOYSA-N	285.730	4.125	0	40	CIAB	
Cc1ccc(C(=O)Nc2nc3ccccc3s2)cc1C	338604	ZOZSFDTXIZUKAX-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
C[C@H]1CCc2c(C(=O)Nc3ccccc3F)csc2C1	541981	VGMWYIQOQKPUPM-JTQLQIEISA-N	289.375	4.264	0	40	CIAB	
CC1=C[C@H](C)[C@H]2CO[C@H](CCc3ccccc3)[C@@H]1[C@H]2C	1295711	UVNGGCOBGXQNNU-PKEBMLEUSA-N	270.416	4.483	0	40	CIAB	biogenic
CC(C)[C@@H](C)NC(=O)c1cc2cc3ccccc3nc2s1	1399195	RLUMNZAEJMQAAC-LLVKDONJSA-N	298.411	4.224	0	40	CIAB	
CCCCC1(CC)COC(c2ccccc2OC)OC1	1677484	DIVFMJSYWLPJQY-UHFFFAOYSA-N	278.392	4.327	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)C1CCCCC1	2379027	OQOPHDDUPFVFBB-UHFFFAOYSA-N	268.397	4.040	0	40	CIAB	
CCCCCNC(=O)CCCOc1ccc(Cl)cc1C	2746580	XBEDLSKPOMYERZ-UHFFFAOYSA-N	297.826	4.114	0	40	CIAB	
C[C@H]1C[C@H](C)CN(C(=O)c2ccc(-c3ccccc3)cc2)C1	2807245	WFOVOWKOIWZQGT-HOTGVXAUSA-N	293.410	4.472	0	40	CIAB	
O=Nn1cc(-c2cc3ccccc3n2N=O)c2ccccc21	4962047	LVYGCKVTXVXGPH-UHFFFAOYSA-N	290.282	4.322	0	40	CIAB	
Cc1ccc(C(=O)Nc2nc3ccccc3s2)c(C)c1	5737568	DJZHDPKYFVPHDR-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
Cc1cc(C)cc(NC(=S)Nc2cccc(F)c2)c1	5898475	MRFHKSKZYNTPGM-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
Cc1cccc(NC(=O)N(Cc2ccc(F)cc2)C2CC2)c1	6550834	YXJJWJRVOWDKPJ-UHFFFAOYSA-N	298.361	4.331	0	40	CIAB	
Cc1ccc(F)c(NC(=O)c2c(F)cccc2Cl)c1	9314416	VJWVXWVOZMLPJS-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
CCC[C@@H](O)c1nc2ccccc2n1Cc1ccccc1F	11692502	CSYSWSLMGGUSFB-QGZVFWFLSA-N	298.361	4.057	0	40	CIAB	
O=C(Nc1ccc(F)cc1Cl)c1cc(F)cc(F)c1	15009724	YCGRJOJWJAJREE-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
FC(F)(F)c1cc(-c2ccc(Cl)c(Cl)c2)[nH]n1	15109312	BHKPZUQMKJQUJY-UHFFFAOYSA-N	281.064	4.402	0	40	CIAB	
Cc1ccc2occ(CC(=O)Nc3ccccc3C)c2c1	16753212	DWZQBBLJGLBNJI-UHFFFAOYSA-N	279.339	4.231	0	40	CIAB	
Fc1cc(F)cc(NC(=S)Nc2ccc(Cl)cc2)c1	17515628	RVBHWZCWSKTSJD-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
Cc1ccccc1CCNc1ccccc1OC(C)C	19737497	YXZHUFQJNNZYNS-UHFFFAOYSA-N	269.388	4.437	0	40	CIAB	
Cc1ccc(CSc2nc(-c3ccccc3C)n[nH]2)cc1	20195604	ZFWNVDCVECOGTQ-UHFFFAOYSA-N	295.411	4.381	0	40	CIAB	
CCC[C@@H](NC(=O)c1ccc(Cl)nc1)c1ccccc1	22530962	QVYPDTONIXVQTL-CQSZACIVSA-N	288.778	4.006	0	40	CIAB	
C[C@H](Sc1nnc(N)s1)c1ccc(C(C)(C)C)cc1	34798161	DTJSYDUJVRBJHD-VIFPVBQESA-N	293.461	4.271	0	40	CIAB	
COC(=O)C(C)(C)[C@H](Nc1ccccc1C)c1ccccc1	38337745	SNISURHMXALMTL-QGZVFWFLSA-N	297.398	4.347	0	40	CIAB	
CC(C)c1ccccc1NC(=O)NCc1ccc(F)cc1	40097323	CYMHVXHOINQYBI-UHFFFAOYSA-N	286.350	4.271	0	40	CIAB	
C[C@@H](NCc1cscn1)c1ccc(Cl)cc1Cl	40420810	CVKXCGIZKAEKQK-MRVPVSSYSA-N	287.215	4.301	0	40	CIAB	
CC(C)(C)c1ccc(O[C@@H]2CCCNC2)c(C(C)(C)C)c1	42774686	OZXGUZGDVXUDIN-OAHLLOKOSA-N	289.463	4.412	0	40	CIAB	
CC(C)(C)c1ccc([C@H]2CCCN2C(=O)C2CC2)cc1	46674413	NSBCSABIYVCQIP-MRXNPFEDSA-N	271.404	4.058	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1cccnc1NC1CCC1	72213922	QHBDYZZMZLIGRG-QGZVFWFLSA-N	287.451	4.373	0	40	CIAB	
Cc1cccc(-c2[nH]ncc2CNc2ccc(F)cc2F)c1	95996679	LQDNIRZVLORCLR-UHFFFAOYSA-N	299.324	4.275	0	40	CIAB	
Cc1ccc(NC(=O)[C@]23CC[C@@](C)(C(=O)C2)C3(C)C)cc1C	100754938	PPRBFUQOCGMLES-OALUTQOASA-N	299.414	4.027	0	40	CIAB	
Cc1cc(-c2nc3ccc(N)cc3o2)ccc1Cl	138240113	BIIWARTYNDCQSS-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
O=C(Cc1ccsc1)N1CCCC[C@@H](c2ccccc2)C1	390826005	XOOUPYIJZPTDFD-QGZVFWFLSA-N	299.439	4.087	0	40	CIAB	
Cc1cccc(Nc2ncnc3sc(C)c(C)c23)c1	41932	NDNOINLWKJSXEW-UHFFFAOYSA-N	269.373	4.360	0	40	CIAB	
COc1ccc(-c2c(C)oc3cc(OC)ccc23)cc1	286990	SGEKPMYUULXTTQ-UHFFFAOYSA-N	268.312	4.425	0	40	CIAB	biogenic
CC(C)c1ccccc1NC(=O)CCc1ccccc1	311701	DGJRYGUJGNNYKD-UHFFFAOYSA-N	267.372	4.381	0	40	CIAB	
CC(=O)Nc1ccc(Sc2ccc(C)cc2)cc1	1400381	PMAHLXRQZPRIGL-UHFFFAOYSA-N	257.358	4.105	0	40	CIAB	
CSc1ccccc1CCC(=O)c1ccc(F)cc1	2516612	BOFWLWAFRDQXSG-UHFFFAOYSA-N	274.360	4.363	0	40	CIAB	
CCc1cccc(NC(=O)c2c(F)cccc2Cl)c1	3473143	NULUVUYRROUCOF-UHFFFAOYSA-N	277.726	4.294	0	40	CIAB	
CC[C@H](NC(=O)/C=C/c1ccccc1)c1cccs1	4550898	JUZVHZIXPRSCHD-VNDWYCCKSA-N	271.385	4.029	0	40	CIAB	
CSc1cccc(NC(=O)Cn2ccc3ccccc32)c1	4748603	LXOWLEBWBIKHRP-UHFFFAOYSA-N	296.395	4.002	0	40	CIAB	
CC[C@H](C)CCCCn1c(=S)[nH]c2ccccc2c1=O	4865210	ZBKQWQVUESYNGG-LBPRGKRZSA-N	290.432	4.275	0	40	CIAB	
CCCCC[C@@H](C)n1c(=S)[nH]c2ccccc2c1=O	6472569	IFVBBQGLZMBGRI-LLVKDONJSA-N	276.405	4.200	0	40	CIAB	
O=C(Cc1ccc(F)cc1)Oc1cccc2ccccc12	8382069	VGQANHHJBDROET-UHFFFAOYSA-N	280.298	4.127	0	40	CIAB	
S=C(Cc1ccc(Cl)cc1)NCCc1ccccc1	9188098	HIUZVSNPLXLYPW-UHFFFAOYSA-N	289.831	4.042	0	40	CIAB	
O=C(Nc1ccc2cc[nH]c2c1)c1ccc2ncsc2c1	12409405	RDGVZJDALNZUSX-UHFFFAOYSA-N	293.351	4.030	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)s1)NCCC1=CCCCC1	14517666	PQPZYDBEEYIHDC-VQHVLOKHSA-N	295.835	4.421	0	40	CIAB	
CCOc1cc(CNc2ccc(CC)cc2)ccc1OC	20564736	PJPXFAWXSFANKV-UHFFFAOYSA-N	285.387	4.268	0	40	CIAB	
Cc1ccc(C(=O)Nc2onc(C)c2-c2ccccc2)cc1	20636199	KNFDGMPQXMUKCK-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Cc1ccoc1C(=O)Nc1cccnc1Oc1ccccc1	32832671	ZNDUKSHLNSFSSH-UHFFFAOYSA-N	294.310	4.028	0	40	CIAB	
CCC(=O)c1ccc(Oc2ncnc3ccsc23)cc1	32853403	KKOFFZWSVMAQMC-UHFFFAOYSA-N	284.340	4.076	0	40	CIAB	
O=C(c1ccc(Cl)s1)N1CCC[C@H]1c1ccsc1	36398542	GVVMDBZKXPQLKL-JTQLQIEISA-N	297.832	4.440	0	40	CIAB	
Cc1cc(Cl)n2ncc(-c3ccc(Cl)cc3)c2n1	40216577	HAMZXOPBLYKXPL-UHFFFAOYSA-N	278.142	4.012	0	40	CIAB	
Clc1ccc2ncc(Br)c(Cl)c2c1	41702318	XVIDUYCZZSSQQZ-UHFFFAOYSA-N	276.948	4.304	0	40	CIAB	in-vitro
CCCCCOc1ccc(C(=O)c2ncccc2C)cc1	45028686	SUGQEQGDFGBADJ-UHFFFAOYSA-N	283.371	4.190	0	40	CIAB	
COCc1ccccc1NC(=O)N(C)C1CCCCCC1	46031903	ATRURKFYXCUVLA-UHFFFAOYSA-N	290.407	4.020	0	40	CIAB	
CCCC(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21	72346826	SLDVUYODTNTVMQ-OAHLLOKOSA-N	287.403	4.129	0	40	CIAB	
Cc1ccccc1COc1cc(F)ccc1Br	89064199	AMSOFRYDBCGYGZ-UHFFFAOYSA-N	295.151	4.476	0	40	CIAB	
C[C@@H](Cc1ccc(F)cc1)Nc1cccc(N2CCCC2)c1	95992557	GUAHNOBHGQADJK-HNNXBMFYSA-N	298.405	4.469	0	40	CIAB	
O=C(CCc1ccccc1)c1cccc(F)c1Cl	164113597	SFQIIWIBOPYGRA-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
CSc1c(Br)ccc(C)c1Cl	209812180	HXGZSUOOUDVHMW-UHFFFAOYSA-N	251.576	4.133	0	40	CIAB	
CC(C)(C)c1ccccc1O[C@H](Cc1ccccc1)C(=O)O	225013572	LLGYFXAZTOMZJO-QGZVFWFLSA-N	298.382	4.059	0	40	CIAB	
CCOc1c(C)cc(NC(=O)C2(C)CCCC2)cc1C	225598107	IVPCOHJLSQOQAO-UHFFFAOYSA-N	275.392	4.221	0	40	CIAB	
Cc1cc(C)c(C)c(C(=O)COCc2ccccc2)c1C	382700739	ODIDZQKYCDISRP-UHFFFAOYSA-N	282.383	4.320	0	40	CIAB	
CN1CCC[C@@H]1CCOc1ccccc1Oc1ccccc1	585266233	RMNUCPDFOSZXBW-MRXNPFEDSA-N	297.398	4.342	0	40	CIAB	
Cc1ccccc1C(=O)Nc1sc2c(c1C=O)CCCC2	333763	JGFMTLKRRROCPI-UHFFFAOYSA-N	299.395	4.000	0	40	CIAB	
Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(Cl)cc1	364682	MFKMSMPRXVGSDW-LBPRGKRZSA-N	289.762	4.054	0	40	CIAB	
CC(C)c1nc2ccccc2n1Cc1ccccc1F	572603	YXWXTLXNPZZQHA-UHFFFAOYSA-N	268.335	4.347	0	40	CIAB	
CCN(CC)c1ccc(Cl)c2c1[C@](O)(C(C)C)C2(C)C	1634634	DEDQQTKWKPNEQX-QGZVFWFLSA-N	295.854	4.321	0	40	CIAB	
C[C@@H]1CC2=C(C[C@@H]1CNCCCN(C)C)C(C)(C)CCC2	3684547	YKGNLEQTTOPKRJ-NVXWUHKLSA-N	292.511	4.081	0	40	CIAB	biogenic
Cc1nc2ccccc2cc1OCc1ccc(F)cc1	4051032	UCKMAYAEGOOXBZ-UHFFFAOYSA-N	267.303	4.261	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1ccc(F)c(F)c1	4616430	GYQFOUIUYWHUND-SNVBAGLBSA-N	255.308	4.120	0	40	CIAB	
CC(C)c1ccc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)cc1	5005203	QZBXORJMNFUQQM-BJJXKVORSA-N	257.377	4.185	0	40	CIAB	
CCCCCC[C@@](C)(O)CCCCO[C@H](C)OCC	5189947	UYTFNWYXXRLDIV-HZPDHXFCSA-N	274.445	4.277	0	40	CIAB	
Cc1cc(Cl)cc(C(=O)c2ccc(Cl)cc2)c1O	5724885	LNAURVNIKFHZNB-UHFFFAOYSA-N	281.138	4.238	0	40	CIAB	
C[C@@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)OCCC[C@H]12	6823881	ZOIFNRFEMHTFOL-RJBYQVBTSA-N	290.447	4.367	0	40	CIAB	
Cc1cc(-c2csc(Cc3ccccc3)n2)c(C)n1C	8042402	YOVOBYQJAVBZNR-UHFFFAOYSA-N	282.412	4.356	0	40	CIAB	
Cc1ccc(C2=Nc3ccccc3S[C@H](C(=O)O)C2)cc1	8550064	PSGKSSRAOZASQE-INIZCTEOSA-N	297.379	4.065	0	40	CIAB	
CCc1ccc2c(c1)c(C)c(C(=O)NC1CCCCC1)n2C	9264111	AQWJNYUNUWXPQO-UHFFFAOYSA-N	298.430	4.112	0	40	CIAB	
C[C@@H](NC(=O)c1ccccc1C(F)(F)F)c1cccs1	14237756	QIFNFGLRVJBOEC-SECBINFHSA-N	299.317	4.258	0	40	CIAB	
Clc1ccc2sc(Br)nc2c1Cl	14985053	JAWPWRGVZPWOCV-UHFFFAOYSA-N	282.977	4.366	0	40	CIAB	
O=C(Cc1ccccc1F)Nc1cccc(Cl)c1Cl	15588067	WMYCJGDWNMLHQC-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
c1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NCc2ccccn2)cc1	19373877	BNRPPXMGVYRABI-YRPNKDGESA-N	292.426	4.144	0	40	CIAB	
CCCCOc1ccccc1C(=O)Nc1ccc(N)cc1C	19736403	MPQGRCMYNYPRKL-UHFFFAOYSA-N	298.386	4.008	0	40	CIAB	
Cc1ccc(-c2nc(Cl)c3ccccc3n2)s1	19803856	LUFFPVVGEVYRNA-UHFFFAOYSA-N	260.749	4.320	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)/C=C/c2ccc(F)cc2)cc1	20460835	WWRPEHPZPLQXJY-GMMCIKNFSA-N	283.346	4.025	0	40	CIAB	
Cc1cccc(OCc2nc3c(C)cccc3[nH]2)c1C	21658793	COPBYGRNFPZHCO-UHFFFAOYSA-N	266.344	4.067	0	40	CIAB	
CC1CCC(N(C)C(=O)c2cnc(C(C)(C)C)s2)CC1	67477669	YUQLRDRHNMWWFQ-UHFFFAOYSA-N	294.464	4.091	0	40	CIAB	
Cc1cc(CSCc2ccc(F)cc2Cl)on1	70860819	RVQCYQBBYHVPAD-UHFFFAOYSA-N	271.744	4.209	0	40	CIAB	
COc1ccc(C(=O)c2cccc3ccccc23)cc1OC	95916721	BWSJMUVGQAYZGP-UHFFFAOYSA-N	292.334	4.088	0	40	CIAB	
CC(C)c1ccc(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1	100473789	QZBXORJMNFUQQM-XPKDYRNWSA-N	257.377	4.185	0	40	CIAB	
C[C@H](NC(=O)Cc1cccs1)c1ccc2c(c1)CCCC2	170218252	ZQKOLMSZSKLIGS-ZDUSSCGKSA-N	299.439	4.047	0	40	CIAB	
Cc1ccc(S[C@@H](C)C(=O)NCC2=CCCCC2)cc1	223437773	FPGFSGCSFAXWSL-AWEZNQCLSA-N	289.444	4.092	0	40	CIAB	
CC(C)CN[C@H](C)c1ccc(OC2CCCC2)cc1	225168733	UTYADQMXGXDKOO-CQSZACIVSA-N	261.409	4.315	0	40	CIAB	
CCC[C@H](C)NC(=O)c1cc(C(C)C)c(OC)cc1C	225660363	GVZFCYGYGRRASS-ZDUSSCGKSA-N	277.408	4.045	0	40	CIAB	
COc1cc(C)c(C(=O)CCC2CCCC2)cc1C	229510172	HVLVXGDSWKPMGG-UHFFFAOYSA-N	260.377	4.465	0	40	CIAB	
Cc1ccc(Nc2cc([C@@]3(C)CCC(=O)O3)cs2)cc1	234068	OUEGDUSUJGRWGY-MRXNPFEDSA-N	287.384	4.352	0	40	CIAB	
CC(C)(C)C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1	267313	ZAEVANXDHBMHPF-UHFFFAOYSA-N	293.370	4.215	0	40	CIAB	
Cc1cccc(NCc2ccc(O)c3ncccc23)c1C	809946	OTWKFKPJGPWHDP-UHFFFAOYSA-N	278.355	4.169	0	40	CIAB	
C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(-c3ccccc3)cc2)C1	2807244	WFOVOWKOIWZQGT-HZPDHXFCSA-N	293.410	4.472	0	40	CIAB	
O=C(OC(c1ccc(F)cc1)c1ccc(F)cc1)C1CC1	3356392	YFWSVUMMZUTIKT-UHFFFAOYSA-N	288.293	4.007	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2cnc3ccccc3n2)cc1	5176572	ILZAJLHCZDCKOB-UHFFFAOYSA-N	291.354	4.006	0	40	CIAB	
CCCOc1ccc(Cl)cc1C(=O)Nc1ccccc1	10277112	HBWQPRRGJMRWNW-UHFFFAOYSA-N	289.762	4.381	0	40	CIAB	
CCC(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1	12747639	ZBFQMMHGMJPSRH-UHFFFAOYSA-N	274.389	4.084	0	40	CIAB	
Cc1onc(-c2ccccc2)c1C(=O)N1[C@@H](C)CCC[C@H]1C	18165106	MKIWUQGVVDKIQH-BETUJISGSA-N	298.386	4.053	0	40	CIAB	
Cc1ccc(N)cc1NC(=O)/C=C/c1ccc(C(C)C)cc1	20345219	QQCQQCAIGLHTOK-YRNVUSSQSA-N	294.398	4.353	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1	21695533	JILWBCSMSQKUSR-UHFFFAOYSA-N	289.737	4.149	0	40	CIAB	
O=C(c1cccc(Cl)c1)c1c[nH]c2ccccc12	37361540	LMJIKBPEPDBOKU-UHFFFAOYSA-N	255.704	4.052	0	40	CIAB	
C[C@@H](NC(=O)C1CCCC1)c1cccc(C(F)(F)F)c1	40160048	QGEBTOSJAGIOJY-SNVBAGLBSA-N	285.309	4.073	0	40	CIAB	
Cc1ccc(C(=O)N(Cc2ccc([C@H]3C[C@@H]3C)o2)C2CC2)o1	41894211	ICDHMCUDDOXDGW-NHYWBVRUSA-N	299.370	4.109	0	40	CIAB	
Cc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1	72211263	VHLUWTBKMZIZCC-GOSISDBHSA-N	266.388	4.117	0	40	CIAB	
c1cncc(-c2ncc(-c3ccco3)c(-c3ccco3)n2)c1	72342898	HPUFBPFZMPSSDD-UHFFFAOYSA-N	289.294	4.059	0	40	CIAB	
CCCN1CC=C(c2nc3c(Cl)cccc3s2)CC1	73638853	VCFKCKCGBWZFRT-UHFFFAOYSA-N	292.835	4.449	0	40	CIAB	
Cc1[nH]c2c(C(=O)N3CCC[C@@H](C)CC3)cccc2c1C	95385796	MMKWIYPHQJDLPJ-GFCCVEGCSA-N	284.403	4.047	0	40	CIAB	
CC(C)(C)Oc1ccc(C(=O)c2ccc(F)c(F)c2)cc1	95916072	NAVBNKDPPINRBH-UHFFFAOYSA-N	290.309	4.373	0	40	CIAB	
COP(=O)(OC)C1(c2ccccc2)[C@H]2[C@@H]3CC[C@H](C3)[C@H]21	104148297	RTZCVGBLWXNREY-PCUAHHGDSA-N	292.315	4.044	0	40	CIAB	
CC(C)[C@H](NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1cccs1	104878786	CRBTXNDXASPKMT-WSMBLCCSSA-N	291.460	4.388	0	40	CIAB	
Fc1cc(Br)cc2scc(Cl)c12	228941752	VLRPQWKYLNMHLX-UHFFFAOYSA-N	265.534	4.456	0	40	CIAB	
CCCCCOCc1cc(F)ccc1Br	230651901	HLTOJTJXMOLFPS-UHFFFAOYSA-N	275.161	4.295	0	40	CIAB	
Cc1ccccc1C(=O)NCc1cc(-c2ccoc2)cs1	1888962001	PNNQDZMNQXJKBT-UHFFFAOYSA-N	297.379	4.247	0	40	CIAB	
O=C(c1ccc(Cl)c(Cl)c1)n1cnc2ccccc21	180931	PUUFLDBLPGOFKQ-UHFFFAOYSA-N	291.137	4.032	0	40	CIAB	
Cc1ccc2c(c1)-c1cc(C)nn1[C@H](c1ccsc1)N2	818036	JCINATAXZJBBNC-MRXNPFEDSA-N	281.384	4.201	0	40	CIAB	
Fc1ccc(-c2nnsc2Sc2ccccc2)cc1	1385724	UXXVWBULSAUEEF-UHFFFAOYSA-N	288.372	4.495	0	40	CIAB	
CCCCc1nc2ccccc2n1CCOc1ccccc1	2689404	KGAITGGZQJNBEL-UHFFFAOYSA-N	294.398	4.458	0	40	CIAB	
C[C@H]1Cc2ccccc2N1C(=O)C12CC3CC(CC(C3)C1)C2	4667207	IMPIYNHOYIYMPI-IVKJLDKCSA-N	295.426	4.181	0	40	CIAB	
CCC(=O)N1c2ccccc2C[C@@H]1c1c[nH]c2ccccc12	5029849	DHTGQFRWOLJLEG-GOSISDBHSA-N	290.366	4.208	0	40	CIAB	
Cc1cccc(NC(=O)C[C@H](C)c2ccccc2)c1C	5558472	NMBAIWKHIMHOBL-AWEZNQCLSA-N	267.372	4.436	0	40	CIAB	
Cc1cccn2cc(-c3cccc(Br)c3)nc12	5695065	JAZCTBFIKVNRFZ-UHFFFAOYSA-N	287.160	4.072	0	40	CIAB	
CC(C)c1ccc(NC(=O)N[C@H](C)c2ccncc2)cc1	6346860	GVXAYJWZJNGTHE-CYBMUJFWSA-N	283.375	4.088	0	40	CIAB	
S=C(Nc1ccccc1)Sc1nc2ccccc2[nH]1	6694682	FANUPTLJVWSQIJ-UHFFFAOYSA-N	285.397	4.052	0	40	CIAB	
Cc1ccc(C)c(NC(=S)NCCC2=CCCCC2)c1	6965103	YXQIFRFQWSZQHO-UHFFFAOYSA-N	288.460	4.480	0	40	CIAB	
CC(C)c1cc(C(=O)O)nn1-c1ccc(Cl)cc1Cl	8700405	MQPLQJSDTDAHBC-UHFFFAOYSA-N	299.157	4.001	0	40	CIAB	
C/C=C/C=C/C(=O)Nc1cccc(/C=C/c2ccccn2)c1	11487033	YSGHIEYUWPMEFC-SVZQZOTQSA-N	290.366	4.323	0	40	CIAB	
C[C@H](NC(=O)c1cc2ccccc2cc1O)c1ccccc1	12798755	IZPDSWRHLKVSEQ-ZDUSSCGKSA-N	291.350	4.036	0	40	CIAB	
COc1ccc(-c2c[nH]c(=S)n2Cc2ccccc2)cc1	13564057	XPMNIRMIQMAYON-UHFFFAOYSA-N	296.395	4.270	0	40	CIAB	
CC[C@H](C)NC(=O)N[C@H](CC)C12CC3CC(CC(C3)C1)C2	13745328	LKNPZWFXYQTDAE-ZHGJIWRESA-N	292.467	4.079	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=S)N1CCCCCC1	13827786	DWDWGUDBLLNHNQ-UHFFFAOYSA-N	282.840	4.221	0	40	CIAB	
CC(C)CCNC(=O)c1ccc(-c2ccc(Cl)cc2)o1	14672516	QJVZVPIZTGYKJS-UHFFFAOYSA-N	291.778	4.376	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(F)cc1Cl)c1cccs1	17842202	VLYHMFGRIBWSTN-MRVPVSSYSA-N	283.755	4.032	0	40	CIAB	
CCn1ncc2c(C(F)F)cc(-c3ccc(C)s3)nc21	20603666	GANCRKPYRJGTLP-UHFFFAOYSA-N	293.342	4.426	0	40	CIAB	
Cc1ccc(-c2nc(COC(=O)c3cccs3)co2)cc1	25385700	AFDDLTXSHDUHGD-UHFFFAOYSA-N	299.351	4.069	0	40	CIAB	
CN(C(=O)c1cc2cc(F)ccc2s1)c1ccccc1	29484714	CTSLEAFXMNFVBR-UHFFFAOYSA-N	285.343	4.317	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@H]2CCCc3ccccc32)c1	32755034	SGVFXFAOJWUQMU-KRWDZBQOSA-N	279.383	4.362	0	40	CIAB	
CCCCCc1ccc(C(=O)CCCCC(=O)OC)cc1	34619639	ZLRIEGWRDZNCNJ-UHFFFAOYSA-N	290.403	4.335	0	40	CIAB	
Cc1cccc(C)c1NC(=O)N1CC[C@@H]2CCCC[C@@H]2C1	40099258	WRMPSAWBVONDFV-JKSUJKDBSA-N	286.419	4.347	0	40	CIAB	
N[C@H]1C[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1	70452868	JCLUCLDXBZZIJD-KWQFWETISA-N	268.143	4.068	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@H]1CCC[C@@H](C(F)(F)F)C1	73318378	GUCYLBIELYGHCA-QNWHQSFQSA-N	291.357	4.145	0	40	CIAB	
CC(C)[C@@H](NCc1ncc(C2CC2)o1)c1ccccc1	89801785	XNCSGAMQRMMYJE-QGZVFWFLSA-N	270.376	4.039	0	40	CIAB	
Fc1ccc(Cl)c(OC(Cl)(Cl)Cl)c1	95215721	FKJZFNLHLJTEMB-UHFFFAOYSA-N	263.910	4.186	0	40	CIAB	
Cc1noc(C)c1C(=O)Nc1cccc2c1ccn2C(C)C	95473640	HTYINCRIUBEFIQ-UHFFFAOYSA-N	297.358	4.079	0	40	CIAB	
CC[C@H](N[C@H](CC)c1ccncc1)c1ccc(F)cc1	97228411	RVPNYVJWZXUTGK-DLBZAZTESA-N	272.367	4.413	0	40	CIAB	
COc1ccccc1[C@H]1OC[C@H]2[C@@H](C)C=C(C)[C@H]1[C@@H]2C	105364400	XMUHTPXBJSSVBI-YFHJQORGSA-N	272.388	4.231	0	40	CIAB	biogenic
COCCCCSC1=Nc2ccccc2CS1	114097221	WUAXLCYYRRAOPC-UHFFFAOYSA-N	267.419	4.081	0	40	CIAB	
CC(C)(C)c1ccc2nc(-c3cccc(N)c3)[nH]c2c1	215561931	AUAYXVOZNVSTBI-UHFFFAOYSA-N	265.360	4.110	0	40	CIAB	
O=C(c1ccccc1Cl)c1coc2cc(O)ccc12	218709066	CXXARXSXQSTXDJ-UHFFFAOYSA-N	272.687	4.023	0	40	CIAB	
O=C(c1ccc(F)c2ccccc12)C(F)(F)C(F)(F)F	236158260	KSRIQGDOXVJPSN-UHFFFAOYSA-N	292.178	4.359	0	40	CIAB	
Cc1cc(C2CCCCC2)ncc1Br	536953383	JPAKGDDZBNWJMW-UHFFFAOYSA-N	254.171	4.200	0	40	CIAB	
CC[C@H](c1ccccc1)c1nc(-c2ccc(C)cc2)n[nH]1	642882574	NUTUUKGYOARDMC-MRXNPFEDSA-N	277.371	4.322	0	40	CIAB	
Cc1nc(Cl)c2sc(=S)n(-c3ccccc3)c2n1	105853	IETDFKOHVIAZBS-UHFFFAOYSA-N	293.804	4.173	0	40	CIAB	
O=C(NC1CCCC1)c1ccc(-c2ccccc2)cc1	284839	KDLPOCLGAXLDRS-UHFFFAOYSA-N	265.356	4.026	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1C	362106	VYQSOFCKOQPAQB-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
Clc1ccc(CSc2ncccn2)cc1Cl	617161	WHHFXQYCQIZJON-UHFFFAOYSA-N	271.172	4.076	0	40	CIAB	
Cc1ccc2c(Cl)c(C(=O)NCC(C)C)sc2c1	2741540	UXVVSEZQRADSJG-UHFFFAOYSA-N	281.808	4.249	0	40	CIAB	
O=C(Cc1c[nH]c2ccccc12)OCc1ccccc1Cl	6384155	KMICDZUNKRYBLG-UHFFFAOYSA-N	299.757	4.107	0	40	CIAB	
Cc1cc2nc(C)n(CCCOc3ccccc3)c2cc1C	6767828	CUQJDGARYJCBDK-UHFFFAOYSA-N	294.398	4.431	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(COC)cc1)c1ccc(C)cc1	7525839	GGIXAGHHXGRERI-SFHVURJKSA-N	297.398	4.023	0	40	CIAB	
O=C(NCC1(c2ccccc2)CCC1)c1cccc(Cl)c1	10221293	TWPWHSAEXVSXAN-UHFFFAOYSA-N	299.801	4.192	0	40	CIAB	
c1ccc(CCSc2nnc(-c3cccs3)o2)cc1	10434364	VOWDJWIPRAPWDL-UHFFFAOYSA-N	288.397	4.133	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)c2ccccc2Cl)cc1	13327805	VMOCHKAJMQHIEV-LBPRGKRZSA-N	287.790	4.393	0	40	CIAB	
CC[C@@H](CNC(=O)c1ccccc1Cl)c1ccccc1	14184498	ZUHKATNUKDXZBS-ZDUSSCGKSA-N	287.790	4.264	0	40	CIAB	
Clc1ccc2oc(/C=C/c3cccnc3)nc2c1	16049428	QOMFQDQSQUPVJL-ZZXKWVIFSA-N	256.692	4.047	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccccc2F)c(F)c1	16181627	XTTNSUYJBRWIAI-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
COc1ccccc1N[C@@H](C)c1c(F)cccc1F	19901869	PKYGVCBPPIFQDG-JTQLQIEISA-N	263.287	4.147	0	40	CIAB	
C[C@H](NC(=O)c1cc(F)ccc1F)c1ccc(Cl)cc1	20029737	SAMHBPMSYWYVKI-VIFPVBQESA-N	295.716	4.109	0	40	CIAB	
CCN(Cc1ccncc1)C(=O)Nc1ccc(C(C)C)cc1	20514211	PNDZFIAXVBIWRP-UHFFFAOYSA-N	297.402	4.259	0	40	CIAB	
O[C@H](c1ccc(Cl)cc1)c1cccc(Br)c1	37658116	ABSGBZHTEINMGD-CYBMUJFWSA-N	297.579	4.184	0	40	CIAB	
Cc1cccc(CNC(=S)Nc2ccc(C)cc2C)c1	44385837	SPIGHHFJLZGIJV-UHFFFAOYSA-N	284.428	4.098	0	40	CIAB	
CCN1CCCC[C@H]1c1cccnc1N(C(C)C)C(C)C	72213033	FGAGBYAAZDWQCT-KRWDZBQOSA-N	289.467	4.252	0	40	CIAB	
CC[C@@H](C)Nc1ccc([C@@H]2CCCN2CC(C)C)cn1	72213509	YMXKXDZFMYZWNM-ZBFHGGJFSA-N	275.440	4.085	0	40	CIAB	
C[C@@H]1CCCN(c2ccc(Br)cc2Cl)C1	95915820	XBBBVDNCZZVPJB-SECBINFHSA-N	288.616	4.339	0	40	CIAB	
Clc1ccc2c(Br)cnc(Cl)c2c1	95938251	MPNVIJOSWLWNKA-UHFFFAOYSA-N	276.948	4.304	0	40	CIAB	in-vitro
Cc1noc2c1[C@H](c1ccc(F)cc1)C1=C(O)CCCC1=N2	102720123	NDIRLOHVYUKLAE-HNNXBMFYSA-N	298.317	4.336	0	40	CIAB	
O=C(c1ccc(-c2cccs2)cc1)N1[C@H]2C=CC[C@H]1CC2	208022093	PLMDNVLWPRUDGZ-HOTGVXAUSA-N	295.407	4.348	0	40	CIAB	
Cc1ccc(C(=O)OCc2ccccc2)cc1Cl	642814758	VSCKUMMKAXXWFB-UHFFFAOYSA-N	260.720	4.005	0	40	CIAB	
Oc1ccc(CNc2cccc(Cl)c2)c2cccnc12	75142	OGQDPGHPYWCOOX-UHFFFAOYSA-N	284.746	4.206	0	40	CIAB	
Cc1cc(C)c(SC(=S=O)c2cccs2)c(C)c1	339258	PPOITHWQABDWAE-UHFFFAOYSA-N	294.466	4.157	0	40	CIAB	
COc1ccc2nc(CCc3ccccc3)ccc2c1	1667623	HMLRVVARBOKJGT-UHFFFAOYSA-N	263.340	4.029	0	40	CIAB	
Cc1cccc(NC(=O)CCCOc2ccc(C)cc2C)c1	1913860	KBFRQICOAZMZGY-UHFFFAOYSA-N	297.398	4.410	0	40	CIAB	
COc1ccccc1CCC(=O)c1ccc(C)cc1C	2516462	OJFNHCZWBGOLBX-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
COc1ccccc1CCC(=O)c1ccc(Cl)cc1F	2516478	WYMBOPQHTDWCJO-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
CCCCCCOc1ccc(C(=O)CCCC(=O)O)cc1	2579993	ZBTNTKSSYGKKFN-UHFFFAOYSA-N	292.375	4.083	0	40	CIAB	
FC(F)(F)c1cccc(Cc2nc3ccccc3[nH]2)c1	3242190	RDVKVOXDWKOHIQ-UHFFFAOYSA-N	276.261	4.173	0	40	CIAB	
Cc1ccc(SCC(=O)Nc2cc(C)cc(C)c2)cc1	4263052	NDQNDKSJVYWADQ-UHFFFAOYSA-N	285.412	4.343	0	40	CIAB	
c1coc(C2=NN3[C@H](C2)c2ccccc2OC32CCCC2)c1	5016979	OZQBQHXEBIJMLZ-OAHLLOKOSA-N	294.354	4.093	0	40	CIAB	
C/C=C/C(=O)O[C@@H]1CCCC[C@@H]1C1CCCCC1	5566315	HHIRENLWAMNJJS-FNETUPSBSA-N	250.382	4.245	0	40	CIAB	
Cc1nc(-c2ccc(Cl)cc2Cl)sc1C(=O)O	5592387	ZEQMLJVLQKBPNX-UHFFFAOYSA-N	288.155	4.124	0	40	CIAB	
O=C1/C(=C/c2cccnc2)c2ccccc2N1c1ccccc1	5939920	UDORJKJXCLABJP-QGOAFFKASA-N	298.345	4.301	0	40	CIAB	
COc1ccc2nc(/C=C/c3cccc(O)c3)sc2c1	6530385	XEBLVHVVFXIDNQ-VMPITWQZSA-N	283.352	4.181	0	40	CIAB	
O=C(Nc1ccc(F)cc1)N1CCC(c2ccccc2)CC1	6864096	KYPFBQNKAYZHGS-UHFFFAOYSA-N	298.361	4.237	0	40	CIAB	
CC(C)c1ccc(NC(=O)C2(c3ccccc3)CC2)cc1	7062197	KSQPGFAGUTWAKD-UHFFFAOYSA-N	279.383	4.480	0	40	CIAB	
Cc1ccc(NC(=S)NCc2ccccc2C)cc1C	7102862	ZYEQBMRQTAGAGC-UHFFFAOYSA-N	284.428	4.098	0	40	CIAB	
O[C@@H]1c2cccn2-c2ccccc2S[C@H]1c1ccccc1	8655191	GTFDCJZEPWQLGS-MSOLQXFVSA-N	293.391	4.358	0	40	CIAB	
CC(C)NC(=O)c1ccc(-c2c(Cl)cccc2Cl)o1	9910710	RHEMDPVZBCMIGC-UHFFFAOYSA-N	298.169	4.392	0	40	CIAB	
C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@@]12O	13400419	UFWLHXXEDJTCFL-PUNHEFHTSA-N	290.447	4.103	0	40	CIAB	
Cc1cc(NC(=O)C2CCCCC2)c2ccccc2n1	16268866	LCBPTQWBPBZNIL-UHFFFAOYSA-N	268.360	4.062	0	40	CIAB	
CCOc1ccccc1NC(=O)c1c(C)cc(C)cc1C	17009011	KXORZWATVQGTJZ-UHFFFAOYSA-N	283.371	4.263	0	40	CIAB	
Cc1c(N)cccc1C(=O)Nc1ccc(Cl)cc1Cl	19403752	LNPSVGKQHIHSQW-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
O=C1CS[C@@H](c2ccccc2Cl)N1C1CCCCC1	19927433	HIQAARZUPBSGQN-HNNXBMFYSA-N	295.835	4.247	0	40	CIAB	
CC(C)C(=O)N[C@@H](CC1CCCCC1)c1ccccc1	58313153	RMZOJJOWYYPIBJ-KRWDZBQOSA-N	273.420	4.470	0	40	CIAB	
O=C(c1c(F)cccc1F)c1cccc2ccccc12	70984595	HIKYVQJBNFLTPD-UHFFFAOYSA-N	268.262	4.349	0	40	CIAB	
Cc1cc([C@@H]2CCCCN2CC(C)C)cnc1Cl	72217802	MQOBRNQCYGZBCR-AWEZNQCLSA-N	266.816	4.226	0	40	CIAB	
COc1cc(OC)c2nc(Cl)c(Cl)c(Cl)c2c1	95098250	GWNVIRWPBIMOFY-UHFFFAOYSA-N	292.549	4.212	0	40	CIAB	
COc1ccc2cc(C(=O)c3cc(F)cc(F)c3)ccc2c1	95917114	FGWMBLULWDKZBB-UHFFFAOYSA-N	298.288	4.358	0	40	CIAB	
CSc1cccc(C(=O)c2ccc(C)c(F)c2)c1	95917206	FQTVZNLNCPMSJS-UHFFFAOYSA-N	260.333	4.087	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2F)cc1	223659372	NMEDHIFGOOMTGN-NSHDSACASA-N	291.753	4.279	0	40	CIAB	
CC[C@H](C)Oc1c(C)cc(NC(=O)C(C)(C)C)cc1C	225593340	XEKCQUOEMKICAV-ZDUSSCGKSA-N	277.408	4.465	0	40	CIAB	
CCOc1ccc(NC(=O)C(C)(C)C)cc1C(F)(F)F	225784635	ZQKZPACKASKAQB-UHFFFAOYSA-N	289.297	4.089	0	40	CIAB	
CC(C)(CCl)C(=O)c1cccc(Cl)c1Cl	379803976	SGPTYILOQCSQNT-UHFFFAOYSA-N	265.567	4.441	0	40	CIAB	
CC(C)(C)SC[C@@H]1CCCCN1C(=O)CC1CCCC1	390828445	BBZLFAVNCUNXBY-HNNXBMFYSA-N	297.508	4.480	0	40	CIAB	
CC(=O)N1C2=CCC[C@@H]3CCCC[C@@]23c2ccccc21	1708887	FMIWMEGPTBDKMG-KBXCAEBGSA-N	267.372	4.159	0	40	CIAB	
CCOP(=O)(OCC)O[C@H]1CCCC[C@H]1SCC	1719958	XOYVJZYUINCQDU-NWDGAFQWSA-N	296.369	4.248	0	40	CIAB	
O=Cc1c2c(cc3ccccc13)Nc1ccccc1N2	1731974	ABZZTSCHRYSVLK-UHFFFAOYSA-N	260.296	4.453	0	40	CIAB	
O=C(c1cccc(Cl)c1)c1cccc(CN2CCCC2)c1	2515062	HUSOBIMWNGEAKI-UHFFFAOYSA-N	299.801	4.167	0	40	CIAB	
C[C@H]1Sc2sc(=S)sc2SC(C)(C)C1=O	4076303	NTVUHVCAQLEBKM-SCSAIBSYSA-N	294.513	4.473	0	40	CIAB	
CCc1ccc(NC(=O)CCCc2ccccc2)cc1	4666295	CVMSBXYUCQVMQX-UHFFFAOYSA-N	267.372	4.210	0	40	CIAB	
C/C(=C\c1ccccc1)C(=O)Nc1nc2ccccc2s1	4696220	VHRWKEQTOJHOGI-VAWYXSNFSA-N	294.379	4.338	0	40	CIAB	
C[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccccc1	4698410	KGSHFOMAQKHNHD-ZIUDEIKKSA-N	297.442	4.470	0	40	CIAB	
Cc1ccc(Oc2ncnc3ccccc23)cc1C	5753841	ARVGGNKZKCKLIJ-UHFFFAOYSA-N	250.301	4.039	0	40	CIAB	
Cc1cccc(C(=O)Nc2cccc3c(O)cccc23)c1	5795954	NJRLSFNILRVCKR-UHFFFAOYSA-N	277.323	4.106	0	40	CIAB	
Cc1ccc(NC(=O)CCSc2ccccc2)cc1C	8291729	JNMDOQFFYDCCEX-UHFFFAOYSA-N	285.412	4.424	0	40	CIAB	
CCc1ccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)cc1	8497958	AIUHZVJZXZTCGK-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
CC(C)(C)C(=O)Nc1ccccc1OCc1ccccc1	8905837	ONDCUWKGMMJLNI-UHFFFAOYSA-N	283.371	4.250	0	40	CIAB	
COc1cccc2cc(C(=O)Nc3cc(C)ccc3C)oc12	8960623	NHQRJBCIZZKGQV-UHFFFAOYSA-N	295.338	4.311	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(C)nc3ccccc23)c(F)c1	14139116	ATUAECOYXNPPOG-UHFFFAOYSA-N	294.329	4.243	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)cc1)Nc1c(F)cccc1F	15011184	WUANHVWXOYYWDT-RMKNXTFCSA-N	293.700	4.270	0	40	CIAB	
CC(C)CC[C@H](C)NC(=S)Nc1ccc(F)cc1F	16238416	KIUWTAIHIRDENH-JTQLQIEISA-N	286.391	4.076	0	40	CIAB	
Cc1ccccc1CNC12CC3CC(CC(C3)C1)C2	16362678	WMICIJZWAMTKFB-UHFFFAOYSA-N	255.405	4.053	0	40	CIAB	
CCOc1ccc(CNc2ccc(Cl)cc2)cc1OC	21813974	BQAFDGYRCDSFMR-UHFFFAOYSA-N	291.778	4.359	0	40	CIAB	
Cc1ccc(C(=O)N2CCCCC[C@H]2c2cccn2C)cc1	25462034	WLBSSKUQVLAJSD-SFHVURJKSA-N	296.414	4.091	0	40	CIAB	
CCCCCCN1CCCN(CCCCCC)C1=O	39319963	ZWIABZIQGUZWQZ-UHFFFAOYSA-N	268.445	4.275	0	40	CIAB	
O[C@H](c1ccc(Br)cc1)c1cccc(Cl)c1	40243281	PCUWWDUHGPKMSG-CYBMUJFWSA-N	297.579	4.184	0	40	CIAB	
Cc1c(F)cccc1NC(=O)Nc1cc(F)cc(F)c1	51354528	APJKUYKLOOFRPW-UHFFFAOYSA-N	280.249	4.056	0	40	CIAB	
Fc1ccc(F)c(OCc2cccc(Br)c2)c1	71168178	GRERHMLRDDSHKD-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
CCCCN1CCC[C@H]1c1cnc2ccccc2c1	72219573	GRQPEMKTUAJZNY-KRWDZBQOSA-N	254.377	4.172	0	40	CIAB	
O=C(c1ccccc1)N1CCC[C@@H]1c1ccc2[nH]ccc2c1	72221739	WFERWZAUTLYXJS-GOSISDBHSA-N	290.366	4.145	0	40	CIAB	
CC1(C)CCN(Cc2ncc(-c3ccccc3Cl)o2)C1	76012572	OEBSTCORWDQVSJ-UHFFFAOYSA-N	290.794	4.227	0	40	CIAB	
CC(C)(C)[C@H]1CCC(=O)[C@@H](CC(=O)c2ccc(F)cc2)C1	85347821	SWYIVPYMTHOHRT-KGLIPLIRSA-N	290.378	4.430	0	40	CIAB	
C[C@H](C(=O)Nc1ccccc1Cl)c1ccccc1	85428102	YKOCYKJJSGZESN-NSHDSACASA-N	259.736	4.082	0	40	CIAB	
CCc1ccc([C@@H](C)N[C@H](C)c2csc(C)n2)o1	95967830	AJRBWPQGFMQXTA-NXEZZACHSA-N	264.394	4.019	0	40	CIAB	
Cc1ccc2c(c1)N[C@H](c1cccc(Cl)c1)CO2	96531282	KACKOYGJJHUZDW-AWEZNQCLSA-N	259.736	4.194	0	40	CIAB	
CCCN1c2c(C)cc(C=O)cc2C(C)=CC1(C)C	223181687	MONFTAFXIQGHMX-UHFFFAOYSA-N	257.377	4.219	0	40	CIAB	
Cc1ccc(/C=C/c2nc3cc(N)cc(C)c3o2)cc1	226249964	OIAGLKNFFIHUMD-BQYQJAHWSA-N	264.328	4.197	0	40	CIAB	
Cc1ccnc(Nc2ccc(Cl)cc2Cl)c1	228952433	HRQQVHCQVJOIIE-UHFFFAOYSA-N	253.132	4.440	0	40	CIAB	
Cc1cccc(COC(=O)C23CC4CC(CC(C4)C2)C3)c1	409211344	NNAVGZJVAUOUDU-UHFFFAOYSA-N	284.399	4.255	0	40	CIAB	
O=C1c2ccccc2SCc2cccc(Cl)c21	1857784838	NEYLWWAESIFOSF-UHFFFAOYSA-N	260.745	4.177	0	40	CIAB	
COc1cccc(Nc2nc3ccccc3s2)c1	67047	JCAWUKQDWALLIP-UHFFFAOYSA-N	256.330	4.049	0	40	CIAB	
COc1ccc(NC(=O)c2oc3ccccc3c2C)cc1	2009756	JXMSJEIXLQENFY-UHFFFAOYSA-N	281.311	4.002	0	40	CIAB	
O=c1oc2ccccc2c(Cl)c1-c1ccccc1	2506097	HNKFTOIWBZKMHZ-UHFFFAOYSA-N	256.688	4.113	0	40	CIAB	
O=C(CCc1cccc(F)c1)c1cc(F)c(F)c(F)c1	2517362	QHXKUMUIJGTEKI-UHFFFAOYSA-N	282.236	4.059	0	40	CIAB	
COc1ccccc1NP(=O)(OC(C)C)OC(C)C	2565422	UZNRJLQYQFCHTA-UHFFFAOYSA-N	287.296	4.065	0	40	CIAB	
Cc1ccc2[nH]c(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)cc2c1	4696047	BIUHSRCIPGVAMP-KCQAQPDRSA-N	284.403	4.031	0	40	CIAB	
CCCOc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1	5799324	CZPPUJMIUPTCFK-UHFFFAOYSA-N	266.344	4.327	0	40	CIAB	
Cc1ccc2c(CC(=O)Nc3ccccc3C)coc2c1	6339266	JVIYGUOTOLVXLG-UHFFFAOYSA-N	279.339	4.231	0	40	CIAB	
Cc1cc2nc(C)n(CCOc3ccccc3C)c2cc1C	6767807	SHNRJWDMPRKSJT-UHFFFAOYSA-N	294.398	4.349	0	40	CIAB	
O=C(Nc1ccc(F)cc1F)c1ccc(F)cc1Cl	12772796	MYUFGMSLAXINEZ-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1ccccc1	12985070	WZJXSTQRMVSJMV-FDMDGMSGSA-N	297.423	4.297	0	40	CIAB	
C[C@@H](NC(=S)Nc1ccc(F)cc1F)c1ccccc1	13787457	XGIMCERPUYIBSY-SNVBAGLBSA-N	292.354	4.012	0	40	CIAB	
FC(F)(F)c1ccccc1CNCCc1ccccc1	19919725	ICRQFIHDFSVFHS-UHFFFAOYSA-N	279.305	4.038	0	40	CIAB	
Cc1ccccc1OC[C@H](N)c1cccc2ccccc12	19987446	HAAWRMQEWFAKRN-SFHVURJKSA-N	277.367	4.227	0	40	CIAB	
CCOC(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1	20167889	YZLYWLINHFKSGV-UHFFFAOYSA-N	296.779	4.340	0	40	CIAB	
CCSc1ccccc1NC(=O)C1CCCCC1	20453429	DJOKENKKOMYQIY-UHFFFAOYSA-N	263.406	4.317	0	40	CIAB	
Cc1ccc(C(C)C)c(OCC[C@H]2CCCCN2)c1	20593596	XFYKHTSQLPTGQC-OAHLLOKOSA-N	261.409	4.029	0	40	CIAB	
COCc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1	25334826	GJYSSOJWUWHPPF-UHFFFAOYSA-N	297.398	4.383	0	40	CIAB	
Cc1ccc(-c2cc(C(=O)Nc3ccccc3C)no2)cc1	27581415	BKYVWENMTSTGHL-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
O=C(C[C@@H]1C=CCC1)Nc1cccc(OC2CCCC2)c1	29070770	HCTZZYXCSCIKDB-CQSZACIVSA-N	285.387	4.303	0	40	CIAB	
COc1ccc2c(c1)CCC1=C2CC[C@]2(C)C(=O)CC[C@@H]12	32271089	OPWFBDDCTNOIJT-HKUYNNGSSA-N	282.383	4.174	0	40	CIAB	in-vitro
CCOc1ccc(CNc2ccccc2)cc1OCC	37855236	GWGQSRODYWZRFQ-UHFFFAOYSA-N	271.360	4.096	0	40	CIAB	
Cc1ccccc1C(=O)c1ccc(Br)cc1C	38304143	CXWQBLTZFKDPMH-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
C=C1C[C@H]2[C@@H](CC[C@@]3(C)C(=O)CC[C@H]23)[C@]2(C)CCC(=O)C=C12	44021429	KQRGETZTRARSMA-DSVUEQLOSA-N	298.426	4.254	0	40	CIAB	
CC(C)(C)c1cnc(CN2CCC[C@H]2c2ccsc2)o1	48248584	BLPWHWRAILVXIZ-ZDUSSCGKSA-N	290.432	4.371	0	40	CIAB	
Cc1cc(C)c(C(=O)COCc2ccccc2)cc1C	50159264	TVVJZTUEEZAHAD-UHFFFAOYSA-N	268.356	4.011	0	40	CIAB	
O=C(COc1ccccc1)c1cccc(Cl)c1Cl	55200630	NRSUZFJEJITHNU-UHFFFAOYSA-N	281.138	4.255	0	40	CIAB	
C[C@H](CCc1ccccc1)CC(=O)N1CCCCCCC1	63569004	LTGCQQKPWWRVLH-QGZVFWFLSA-N	287.447	4.438	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1cccnc1N1CCCC1	72216006	NHMSDWSKTSUSMC-QGZVFWFLSA-N	287.451	4.009	0	40	CIAB	
O=C(c1ccccc1)N1CCCC[C@H]1c1ccc(=S)[nH]c1	72217038	CQVJAIIIZIJGKT-HNNXBMFYSA-N	298.411	4.112	0	40	CIAB	
O=C(O)c1ccc(SC2CCCC2)c(C(F)(F)F)c1	95348351	SACACAKDHDPVLE-UHFFFAOYSA-N	290.306	4.438	0	40	CIAB	in-vitro
Cc1cc(C)cc(NC(=O)Cc2cccc(Cl)c2)c1	96319299	WYSNVDHYUQLTCQ-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccccc1	113951103	FCVPBUKFJRHDJQ-QGZVFWFLSA-N	283.371	4.100	0	40	CIAB	
Fc1ccc(Br)cc1-c1ccccc1	199142324	BQAIYMUEKIDCRB-UHFFFAOYSA-N	251.098	4.255	0	40	CIAB	
O=C(NCc1cccc2ccccc12)C1CCCCC1	222972342	AEBISSRYCIPGHU-UHFFFAOYSA-N	267.372	4.036	0	40	CIAB	
Cc1ccc(S[C@H](Cc2cccc(C)c2)C(=O)O)cc1	225018981	SNOZEECAKMFZEV-MRXNPFEDSA-N	286.396	4.091	0	40	CIAB	
Cc1ccc(CC(=O)N[C@H](C)c2cc(C)ccc2C)c(C)c1	225851505	WEHKFPMMZJLARQ-QGZVFWFLSA-N	295.426	4.340	0	40	CIAB	
CC[C@@H](C)n1c(Cc2ccc(C)cc2)ccc1C(=O)O	226029533	SKQKXEBKEPTHFD-CYBMUJFWSA-N	271.360	4.057	0	40	CIAB	
O=C(CCC1CCCC1)c1ccc(OC(F)F)cc1	302239639	CPFBYTPXLLIUOL-UHFFFAOYSA-N	268.303	4.441	0	40	CIAB	
Cc1ccc2cccc(OC(=O)c3cccc(Cl)c3)c2n1	297314	AVKKVMZUVWYHQE-UHFFFAOYSA-N	297.741	4.416	0	40	CIAB	
O=C1Cc2c(Cl)cccc2Sc2ccccc21	347355	PRBUKANOZQKNQC-UHFFFAOYSA-N	260.745	4.230	0	40	CIAB	
O=C(O)c1oc2ccccc2c1/C=C/c1ccccc1	2022799	VENJYWDQNYZPFU-ZHACJKMWSA-N	264.280	4.301	0	40	CIAB	
O=C(O)c1ccccc1Nc1c(Cl)cccc1Cl	2569322	FAFKIFYBYASEDL-UHFFFAOYSA-N	282.126	4.435	0	40	CIAB	in-vitro
FC(F)(F)c1cc(C(F)(F)F)c(Cl)nc1Cl	2582046	BGWXTSKOBMAJMO-UHFFFAOYSA-N	283.986	4.426	0	40	CIAB	
CCCCC1OCC2(CO1)[C@@H](C)C=C(C)C[C@H]2C	4026017	QXTHORFXVRBFMN-QRNKSROTSA-N	252.398	4.158	0	40	CIAB	biogenic
C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	5559222	OQSTVFXUGHPNOQ-SNVBAGLBSA-N	294.181	4.484	0	40	CIAB	
Cc1nc(N2CCCC2)c2c(-c3ccccc3)csc2n1	8078838	WIOIMQRDYNEAJK-UHFFFAOYSA-N	295.411	4.267	0	40	CIAB	
CC(C)COc1ccccc1NC(=O)c1ccccc1F	8722999	DMACEOMBTYFPJS-UHFFFAOYSA-N	287.334	4.113	0	40	CIAB	
c1ccc([C@@H](Nc2ncnc3sccc23)C2CC2)cc1	10044476	XGFPEJYRJJHTQY-CQSZACIVSA-N	281.384	4.255	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=O)c1cccc2cccnc12	12910356	ZLVFJBSOKWOXLJ-CQSZACIVSA-N	290.366	4.034	0	40	CIAB	
C[C@H](NC(=S)Nc1ccccc1Cl)c1ccccc1	13787109	WILNYZVSSRPWJB-NSHDSACASA-N	290.819	4.388	0	40	CIAB	
CC[C@H](NC(=O)CSCc1ccccc1)c1ccccc1	22512538	GSAUCUTYKUFPBH-KRWDZBQOSA-N	299.439	4.187	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@@H]1c1cccs1	39001385	WECXMEWKIQEXBY-LLVKDONJSA-N	267.394	4.210	0	40	CIAB	
Brc1cc(Br)c2ccccc2c1	71618167	FXXDEDLMJFARFD-UHFFFAOYSA-N	285.966	4.365	0	40	CIAB	
COc1ccc(CCC(=O)c2ccc(C)cc2)cc1Cl	72932902	BCEQXVBRRPXIFH-UHFFFAOYSA-N	288.774	4.473	0	40	CIAB	
Cc1ccc(OC(Cl)(Cl)Cl)c(Cl)c1	95215719	CIDOGOCNSWTMJU-UHFFFAOYSA-N	259.947	4.355	0	40	CIAB	
COc1cc(C(=O)c2ccc(Cl)cc2C)ccc1F	95916463	JKOTZMNGQQHUPO-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
CC(C)c1cccc(OC(=O)N(C)[Si](C)(C)C)c1	195766738	WJJZUIAOZSQCSQ-UHFFFAOYSA-N	265.429	4.076	0	40	CIAB	
C[C@@H](SCc1ccccc1)C(=O)NCC1CCCCC1	223413512	AUJWNVPOSGBNIH-CQSZACIVSA-N	291.460	4.005	0	40	CIAB	
CCC(CC)C(=O)c1cccc(F)c1C(F)(F)F	575359969	BBUNKKRRSMZUHL-UHFFFAOYSA-N	262.246	4.463	0	40	CIAB	
Cc1ccc(CSc2nc3ccccc3[nH]2)cc1	95887	DVMKQOOVHYAHEG-UHFFFAOYSA-N	254.358	4.164	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)c1ccc2ncsc2c1	105408	AVAVXKWYUWZUAM-UHFFFAOYSA-N	288.759	4.202	0	40	CIAB	
Cc1cccc2oc(Cc3nc4c(C)cccc4o3)nc12	357001	IASUJKCNSMKHEF-UHFFFAOYSA-N	278.311	4.177	0	40	CIAB	
COc1ccc(NC(=O)Oc2ccc(SC)cc2)cc1	401555	NBTMKTJVSAPGII-UHFFFAOYSA-N	289.356	4.028	0	40	CIAB	
Cc1ccc(CNC(=O)c2ccc3ccccc3c2)cc1	2644944	QLQDULXQOKOGOJ-UHFFFAOYSA-N	275.351	4.078	0	40	CIAB	
Cc1ccc2scc(N3C[C@@H](C)C[C@H](C)C3)c(=O)c2c1	4478869	HPYAFWHHIKVONF-STQMWFEESA-N	287.428	4.052	0	40	CIAB	
Cc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1	4689978	LOGLIIGJDWWILC-UHFFFAOYSA-N	279.427	4.450	0	40	CIAB	
Cc1cccc(O[C@H](C)c2nc3ccccc3n2C)c1	4908421	ZADCXKWAUUYQBE-CYBMUJFWSA-N	266.344	4.022	0	40	CIAB	
Cc1ccccc1NC(=O)Nc1c[nH]c2ccccc12	5299927	QIOYVXYITQWJGH-UHFFFAOYSA-N	265.316	4.120	0	40	CIAB	
CCc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1	5471089	LKCCGQXFCZFUDX-ZDUSSCGKSA-N	268.360	4.132	0	40	CIAB	
CNc1ccccc1C(=O)Nc1ccc(Cl)c(Cl)c1	6027149	AZQPUUDFGQNWLU-UHFFFAOYSA-N	295.169	4.287	0	40	CIAB	
C[C@H]1c2ccsc2CCN1C(=O)c1ccc(Cl)s1	7829656	WIDOMTWRPCIWFH-QMMMGPOBSA-N	297.832	4.223	0	40	CIAB	
COc1ccc(NC(=O)/C=C/c2ccc([C@H]3C[C@H]3C)o2)cc1	12807423	IWTRYLXICOVLSB-OCIHQYEZSA-N	297.354	4.064	0	40	CIAB	
COc1ccccc1[C@H](CCNCc1ccco1)C(C)C	13684642	FBRMVAZDJSSLEE-MRXNPFEDSA-N	287.403	4.208	0	40	CIAB	
O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)cc1F	14876788	HXHZBYCVPFVAIF-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
CCc1oc2ccccc2c1/C=C/C(=O)Nc1cccnc1	16499680	IOOBELHCBLUDQQ-MDZDMXLPSA-N	292.338	4.042	0	40	CIAB	
Cc1ccc(NC(=O)N2CCc3sccc3[C@H]2C)cc1	17743180	GSUMANXZBVLFSL-GFCCVEGCSA-N	286.400	4.208	0	40	CIAB	
N[C@H](c1cc(Cl)cc(Cl)c1)c1cccs1	19841928	YVWJOJKDDDJIEN-LLVKDONJSA-N	258.173	4.103	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2noc3c2C[C@@H](C)CC3)cc1	20572124	GGTZZICUFPBHMR-LBPRGKRZSA-N	298.386	4.175	0	40	CIAB	
Cc1cc(Cl)c(C(C)C)cc1OCCCCC(=O)O	37421305	XUBDOCIPMCUZST-UHFFFAOYSA-N	284.783	4.406	0	40	CIAB	
CC(C)COc1ccc(Cl)cc1Br	41357742	WEVNAYFNQHVVKB-UHFFFAOYSA-N	263.562	4.137	0	40	CIAB	
Cc1ccc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)o1	48951074	BFGYZEIRCRCXIF-UHFFFAOYSA-N	289.762	4.051	0	40	CIAB	
Cc1cc([C@H](C)NC(=O)C(C)(C)c2ccccc2)c(C)o1	60138380	QPRJEFAWOMNTFU-ZDUSSCGKSA-N	285.387	4.051	0	40	CIAB	
COc1ccc(C(=O)c2ccc(C)c(Cl)c2)cc1F	63021193	PSMAUVUMCNYTGZ-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
C[C@H](CCOC(=O)c1ccccc1C(=O)O)CC(C)(C)C	65747884	RJFYLVAMNLWRKY-GFCCVEGCSA-N	292.375	4.004	0	40	CIAB	in-vitro
Cc1cc(NC(=S)Nc2cccc(F)c2)ccc1F	71326135	CQAMSKZXQGOLQG-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
CCCCN1CCCC[C@H]1c1cccnc1Cl	72211522	IQSCBDMNKAZIMK-ZDUSSCGKSA-N	252.789	4.062	0	40	CIAB	
Cc1ncc(COc2ccc(-c3ccccc3)nc2)s1	95455640	ACQAFFFYPZZTDJ-UHFFFAOYSA-N	282.368	4.093	0	40	CIAB	
CC(=O)O[C@@]1(C)CC[C@]23C[C@@H]1C(C)(C)[C@H]2CC[C@@H]3C	100740728	HQKQRXZEXPXXIG-WEBKGQRMSA-N	264.409	4.181	0	40	CIAB	
Cc1ccc([C@H](C)N[C@H](C)c2ncc(C(C)(C)C)o2)o1	182585061	AOSMZAOBJFYQJY-NWDGAFQWSA-N	276.380	4.285	0	40	CIAB	
C[Si](C)(C)CCOCn1ccc2c(Cl)ccnc21	196220429	XZIRRBIOVUGENX-UHFFFAOYSA-N	282.847	4.002	0	40	CIAB	
CCC[C@@H](C(=O)O)N1c2ccc(C)cc2C(C)=CC1(C)C	223215188	XUZVNQREHDBOPV-INIZCTEOSA-N	287.403	4.250	0	40	CIAB	
Cc1cc(N)cc2nc(-c3cc(F)c(F)cc3Cl)oc12	226248660	BSBFCDUBLHQJCS-UHFFFAOYSA-N	294.688	4.317	0	40	CIAB	
COc1cccc(C(=O)Oc2ccc3ccccc3c2)c1	567090	ZEKYQOAPVYHFEA-UHFFFAOYSA-N	278.307	4.068	0	40	CIAB	
Clc1cccc(-c2nnc(Cl)cc2Cl)c1	1529085	XVJPVYRLVRCSKD-UHFFFAOYSA-N	259.523	4.104	0	40	CIAB	
Cc1cc(C(=O)CCCCCCCCC(=O)O)ccc1O	1719610	WCUPIBJMBMQKDQ-UHFFFAOYSA-N	292.375	4.089	0	40	CIAB	
O=C(CCc1ccc(F)cc1)c1cccc(Cl)c1	2517384	DASITHZZCXMUOI-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
CCc1ccc(C(=O)c2ccc(Br)cc2)cc1	4241695	OEWZPJGXCQMPNP-UHFFFAOYSA-N	289.172	4.243	0	40	CIAB	
C[C@@]1(O)CC[C@H]2c3ccc4cc(O)ccc4c3CC[C@]21C	5048687	FQMQOMRDADWGJJ-IPMKNSEASA-N	282.383	4.126	0	40	CIAB	
Clc1cccc(Cl)c1Cn1cnc2ccccc21	5190764	IQJIIODPHGVBDH-UHFFFAOYSA-N	277.154	4.391	0	40	CIAB	
CCOc1ccc(/C=N/c2cc(C)ccc2C)cc1C(=O)O	6963927	DRXVAYNDCBVYOJ-YBFXNURJSA-N	297.354	4.151	0	40	CIAB	
CCCCCCn1c([C@H]2CCCO2)nc2ccccc21	7343605	AYOOODPYQOGRBO-MRXNPFEDSA-N	272.392	4.468	0	40	CIAB	
CCNc1ncnc2sc(-c3ccccc3)c(C)c12	12801110	AHXJLDSRZBWILZ-UHFFFAOYSA-N	269.373	4.099	0	40	CIAB	
CSc1cccc(NC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1	13320116	CGBFYLYZWVRGCI-SLEUVZQESA-N	292.448	4.355	0	40	CIAB	
CCC(C)(C)NC(=S)Nc1cccc2ccccc12	13823585	ZOUAMMXERWUERS-UHFFFAOYSA-N	272.417	4.315	0	40	CIAB	
Cc1cc([C@H]2CCCCCN2Cc2ccccc2F)no1	19119437	RXXFVJAJNKTVBL-QGZVFWFLSA-N	288.366	4.239	0	40	CIAB	
Cc1ccc(SCCC(=O)N[C@@H](C)c2ccccc2)cc1	27690627	TZZWVOZMJMWBIH-HNNXBMFYSA-N	299.439	4.355	0	40	CIAB	
CCOc1cccc(CNCc2ccc([C@H]3C[C@H]3C)o2)c1	37505670	HGOCTQLFKYZQJE-DYVFJYSZSA-N	285.387	4.092	0	40	CIAB	
Cc1ccc2cc(-c3ccccc3Cl)c(=O)oc2c1	64219941	XVCZRWQDUSSIRL-UHFFFAOYSA-N	270.715	4.422	0	40	CIAB	
Cc1nnc([C@H](C)S[C@H]2CCCc3ccccc32)o1	69870175	HGWWLFWIMBSYSZ-HZMBPMFUSA-N	274.389	4.250	0	40	CIAB	
COCCCc1nc(-c2cc(C)ccc2C)c(C)s1	72037916	OJIYHCNKJGLWQS-UHFFFAOYSA-N	275.417	4.314	0	40	CIAB	
COc1c(Cl)cc(C(C)C)cc1C(=O)NC1CCCC1	72206542	SXJLTGLWCOXNSH-UHFFFAOYSA-N	295.810	4.144	0	40	CIAB	
CC[C@H](C)Nc1ncccc1[C@@H]1CCCN1CC(C)C	72213398	ACSATDVVRYUGTA-HOCLYGCPSA-N	275.440	4.085	0	40	CIAB	
c1ccc([C@H](NCc2cncs2)C2CCCC2)cc1	95425760	IHANAHICWCRCJQ-INIZCTEOSA-N	272.417	4.164	0	40	CIAB	
ClC1(Cl)[C@H]2[C@H]1CCCC[C@H]1[C@H]2C1(Cl)Cl	100017540	BBPBENGIKVHXME-SOSBWXJGSA-N	274.018	4.400	0	40	CIAB	
CCCCNCc1cccn1-c1cccc(C(F)(F)F)c1	113704057	KNTYMZBIBDFZLD-UHFFFAOYSA-N	296.336	4.386	0	40	CIAB	
CC(C)Cc1ccc([C@H](C)C(=O)Nc2cccc(O)c2)cc1	37861	BFAMIANGVJIKOW-AWEZNQCLSA-N	297.398	4.333	0	40	CIAB	
Cc1ccc2c(c1)C(=O)C[C@@H](c1ccc(Cl)cc1)O2	115237	MLUSWMOZQHFLIC-INIZCTEOSA-N	272.731	4.355	0	40	CIAB	
CCOC(=O)c1ccccc1Sc1ccccc1OC	347526	JTDDAHOICIMQAC-UHFFFAOYSA-N	288.368	4.023	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)nc1	364118	SAHSZUTZBZBVHG-OAHLLOKOSA-N	296.414	4.331	0	40	CIAB	
O=C(O)c1cc2sccc2n1Cc1ccc(Cl)cc1	3030945	RSSDGTWQCKOKDK-UHFFFAOYSA-N	291.759	4.103	0	40	CIAB	
Cc1ccc(CCCOC(=O)Nc2ccccc2)cc1	4094060	YWHOZBBYLNCWHS-UHFFFAOYSA-N	269.344	4.176	0	40	CIAB	
O=C(c1ccc(Cl)cc1)[C@@H]1C[C@@H]1c1ccccc1	5684937	SESAUKNQPZECGG-HUUCEWRRSA-N	256.732	4.326	0	40	CIAB	
Cc1ccc2c(C(=O)[C@H](C)N3CCCC[C@H]3C)c(C)[nH]c2c1	13811252	RDMLYOKFAHPRQE-HIFRSBDPSA-N	298.430	4.230	0	40	CIAB	
Clc1ccccc1CNC12CC3CC(CC(C3)C1)C2	16449602	BHIOKQZIDNCZRW-UHFFFAOYSA-N	275.823	4.398	0	40	CIAB	
CCCCOc1ccc(C(=O)Nc2ccc(C)c(N)c2)cc1	20027783	BYZVQIADBLSIPQ-UHFFFAOYSA-N	298.386	4.008	0	40	CIAB	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)c1nnc(S)o1	26469018	BVLBNAQOQJXSIH-LLVKDONJSA-N	298.367	4.165	0	40	CIAB	
O=C1Oc2ccccc2/C1=C/c1c(Cl)cccc1Cl	33498951	IKJCGVWTEGGMIA-NTMALXAHSA-N	291.133	4.453	0	40	CIAB	
C[C@](CC(=O)C1CC1)(SCc1ccccc1)C1CC1	40166288	GHJKVALUJUKSDM-QGZVFWFLSA-N	274.429	4.458	0	40	CIAB	
Cc1cc(C)c(NC(=O)NCc2cccc(F)c2)c(C)c1	43150391	KBUUXGFVZQLDSE-UHFFFAOYSA-N	286.350	4.073	0	40	CIAB	
Nc1ccc(SCc2ccccc2)c(Br)c1	43597820	CVUSRLKCPZSSIY-UHFFFAOYSA-N	294.217	4.324	0	40	CIAB	
CN(Cc1ccccc1)C1=CC(=[N+]2CCCC2)CC(C)(C)C1	58158311	BAHWXLHTUVXXKN-UHFFFAOYSA-N	297.466	4.070	0	40	CIAB	
CCc1ccc(C(=O)NCc2ccc(C(C)C)cc2)cc1	72331620	JDEBYVNFSAHHLR-UHFFFAOYSA-N	281.399	4.302	0	40	CIAB	
COc1cc2c(cc1C=O)C(C)=CC(C)(C)N2CC(C)C	223184556	HUKMDFFZXOWORP-UHFFFAOYSA-N	287.403	4.166	0	40	CIAB	
Cc1cc(C)c(C(=O)N2c3ccccc3C[C@H]2C)cc1C	225645893	RJUODCMITVPSMW-OAHLLOKOSA-N	279.383	4.203	0	40	CIAB	
CCOC(=O)c1ncoc1-c1ccc(-c2ccccc2)cc1	226101277	YKINRFDNRMLKQQ-UHFFFAOYSA-N	293.322	4.185	0	40	CIAB	
CC(C)CC(=O)c1cccc(OC(F)(F)C(F)F)c1	575243051	VLZUXUVHRULSCM-UHFFFAOYSA-N	278.245	4.152	0	40	CIAB	
COc1cc(F)ccc1C(=O)C[C@@H](C)CC(C)(C)C	575357615	OOKCHHDUTMLFCQ-LLVKDONJSA-N	266.356	4.479	0	40	CIAB	
CC[C@@H](C(=O)c1ccc(F)cc1OC)c1ccccc1	575357711	SXOYCGYRZAHSET-CQSZACIVSA-N	272.319	4.211	0	40	CIAB	
FC(F)(F)c1csc2c(Cl)nc(Cl)nc12	575441118	BEAJFFCHQNUCCB-UHFFFAOYSA-N	273.066	4.017	0	40	CIAB	
Cc1ccccc1Nc1cc(SCc2ccco2)ncn1	1505840529	LHIYDCGVSIMFQQ-UHFFFAOYSA-N	297.383	4.414	0	40	CIAB	
CCC[C@H](C)CC(=O)Nc1c2c(cc3c1CCC3)CCC2	1524274152	ZRQIEEBJZXEGRJ-ZDUSSCGKSA-N	285.431	4.429	0	40	CIAB	
CCOc1cc(CNc2ccccc2C)ccc1OC	479308	VGGTTZHOKMDVEP-UHFFFAOYSA-N	271.360	4.014	0	40	CIAB	
CCc1cc(=O)oc2c(C)c3oc(C)c(C)c3cc12	525853	JKSCCNYNBSJENL-UHFFFAOYSA-N	256.301	4.027	0	40	CIAB	biogenic
COC(=O)c1ccc(/C=C/c2ccc(Cl)cc2)cc1	1569658	ACEFXOFCEYCRMX-NSCUHMNNSA-N	272.731	4.297	0	40	CIAB	
CCCCN[C@@H](C(=O)c1ccccc1)c1ccccc1	1669462	ZJVGIBQMAOGFQJ-QGZVFWFLSA-N	267.372	4.000	0	40	CIAB	
C[C@H]1CC(c2ccccc2)(c2ccccc2)C[C@H](C)N1C	1682379	BDJNJLJMYWGCJK-IRXDYDNUSA-N	279.427	4.475	0	40	CIAB	
CN(C)c1ccc([C@@H](O)c2cc3ccccc3s2)cc1	2042462	LGGCGEMCROEDBE-QGZVFWFLSA-N	283.396	4.049	0	40	CIAB	
CCCCCC(=O)Oc1ccc(O)c(C(C)(C)C)c1	2061876	XJRSHNYJWRNPFB-UHFFFAOYSA-N	264.365	4.175	0	40	CIAB	
O=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1	2528989	RGOCXZBOSHHAIQ-UHFFFAOYSA-N	266.218	4.065	0	40	CIAB	
CC(C)CCNC(=O)c1ccc(Oc2ccccc2)cc1	3345005	VXOLUZZINGDBJB-UHFFFAOYSA-N	283.371	4.255	0	40	CIAB	
CC(=O)OC[C@H]1CC=C(CCC=C(C)C)C[C@@H]1C	4026780	RSFCCMQCPZRTHX-XJKSGUPXSA-N	250.382	4.268	0	40	CIAB	biogenic
CC1=C(C)[C@]2(C)C(=O)C(C)(C)[C@@]1(C)c1ccccc12	4530414	WHGBOLHKIDWTBX-ZWKOTPCHSA-N	254.373	4.161	0	40	CIAB	
C[C@H]1CC[C@H](c2c[nH]c3ccc(Cl)cc23)C(=O)C1	4776186	AAUCUKYTWAGRNG-GXSJLCMTSA-N	261.752	4.294	0	40	CIAB	
COc1ccccc1[C@]1(C)SCc2nc3ccccc3n21	5503499	ZDBBSXMWUWJPBR-KRWDZBQOSA-N	296.395	4.013	0	40	CIAB	
CC(C)n1c([C@@H](C)N2CCCCC2)nc2ccccc21	7343618	QHQYNWJCUYEWCA-CQSZACIVSA-N	271.408	4.164	0	40	CIAB	
CCc1ccc(NC(=O)CCOc2cc(C)ccc2C)cc1	7778321	IOHYDYGZWMEKJC-UHFFFAOYSA-N	297.398	4.273	0	40	CIAB	
Cc1ccccc1NC(=O)CNc1cccc2ccccc12	7955189	NPLWWWAQMORUAR-UHFFFAOYSA-N	290.366	4.199	0	40	CIAB	
Cc1ccc(COC(=O)C23CC4CC(CC(C4)C2)C3)cc1	8372937	FBYSQJSHTYPNKH-UHFFFAOYSA-N	284.399	4.255	0	40	CIAB	
O=C(NCCC1CCCCCC1)c1cccc(Cl)c1	10542443	ZYJIRNOOESPQOH-UHFFFAOYSA-N	279.811	4.430	0	40	CIAB	
Cc1ccc2cc(Br)cc(C(F)(F)F)c2n1	11737073	KHRNUSSXKNCWQX-UHFFFAOYSA-N	290.082	4.325	0	40	CIAB	
Cc1ccc(S[C@@H](C(=O)O)c2ccccc2)c(C)c1	11948929	UDDBXTSRNQGANI-OAHLLOKOSA-N	272.369	4.221	0	40	CIAB	
Clc1ccc(NCc2ccc3c(c2)OCO3)c(Cl)c1	32160010	BAYJGMRAVJSHMC-UHFFFAOYSA-N	296.153	4.334	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@H](C)c2ccc(C)cc2)cc1	38753678	XQDRSQMUNPGRPM-MRXNPFEDSA-N	281.399	4.113	0	40	CIAB	
COc1cc(Cl)ccc1[C@H](N)c1ccc(Cl)cc1	43564992	ANOZOYPFRUWWHG-CQSZACIVSA-N	282.170	4.050	0	40	CIAB	
CSc1cccc(NC(=O)NC2CCC(C)CC2)c1	48324276	UEEKOTKRRWLMSQ-UHFFFAOYSA-N	278.421	4.109	0	40	CIAB	
CCCN1CCCC[C@@H]1c1cccnc1SCC	72217199	MKAOKWLLFAGYIS-CQSZACIVSA-N	264.438	4.131	0	40	CIAB	
O=C(O)c1[nH]nc(-c2ccc(Cl)cc2)c1C1CCCC1	72220444	AMILXPJIFHMBPJ-UHFFFAOYSA-N	290.750	4.086	0	40	CIAB	
CCCN(CCC)c1ncc([C@H](N)c2ccccc2)cc1C	72222258	XMLWPZJFOCEEPE-GOSISDBHSA-N	297.446	4.065	0	40	CIAB	
COc1ccc(C(F)(F)F)cc1C(=O)Cc1ccccc1	83188023	RTQCVPNQPUYSBL-UHFFFAOYSA-N	294.272	4.139	0	40	CIAB	
Clc1cccc(Cl)c1SCC1CCNCC1	83308946	MSCGJJSKNPKKGB-UHFFFAOYSA-N	276.232	4.085	0	40	CIAB	
C[C@H](c1ccco1)N(C(=O)c1ccc(Cl)s1)C1CC1	89910104	PMCGXFCPTVTUKJ-SECBINFHSA-N	295.791	4.360	0	40	CIAB	
CCCC[C@H](CC)CN[C@@H](C)c1cccc(CO)c1	95444341	QXTHAJILGMYHSN-GJZGRUSLSA-N	263.425	4.046	0	40	CIAB	
CC[Si](CC)(CC)c1c(Cl)ccnc1Cl	219796168	YSJWVCCRGDJCAD-UHFFFAOYSA-N	262.256	4.104	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)Cc2ccc(C)cc2C)cc1	224952210	SHTXAPMROWOCSY-MRXNPFEDSA-N	281.399	4.032	0	40	CIAB	
CCCCN1c2ccc(C=O)cc2[C@H](C)CC1(C)C	260619452	MFCVJAGBKGDZME-CYBMUJFWSA-N	259.393	4.391	0	40	CIAB	
CC(C)(C)SCCNC(=O)/C=C/c1ccccc1Cl	408906830	ISSZAGWDJDKDLJ-CMDGGOBGSA-N	297.851	4.001	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1ccccc1F	346810	XGLLRGOQBGTIRS-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1ccccc1O[C@H](C)C(=O)Nc1c(C)cccc1C	364947	HWXFBSWFRITMPS-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
Nc1cccc(CCc2nc3cc4ccccc4cc3[nH]2)c1	814393	JISYKVUSPLFSRH-UHFFFAOYSA-N	287.366	4.084	0	40	CIAB	
CCc1cccc(NC(=S)Nc2ccc(F)cc2)c1	2623506	HMYAICRWFGAXPC-UHFFFAOYSA-N	274.364	4.197	0	40	CIAB	
CC(C)c1ccc(N[C@@H](C)C(=O)Nc2ccccc2)cc1	7225094	YIJMNXLWNVYLBW-AWEZNQCLSA-N	282.387	4.249	0	40	CIAB	
Cc1cccc2[nH]c(SCCOc3ccccc3)nc12	7425276	SKYWPKCUOKDXRQ-UHFFFAOYSA-N	284.384	4.042	0	40	CIAB	
O=C(Nc1nc(-c2ccccc2Cl)cs1)C1CCC1	7640781	SOBNFDDXHGBXEN-UHFFFAOYSA-N	292.791	4.202	0	40	CIAB	
CC(C)[C@@H](NC(=O)c1ccccc1F)c1cccs1	7925123	GFUJNYDREHIPHD-CQSZACIVSA-N	277.364	4.014	0	40	CIAB	
COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1C	9140035	JGBARTRQVKPTAM-UHFFFAOYSA-N	283.371	4.379	0	40	CIAB	
Cc1cc(C23CC4CC(CC(C4)C2)C3)ccc1C(=O)O	13609486	XQQDBXRKXJQAOH-UHFFFAOYSA-N	270.372	4.161	0	40	CIAB	
CCCCCNC(=O)Nc1c(C)cccc1C(C)C	33911725	QNOJUXNMCYAZDQ-UHFFFAOYSA-N	262.397	4.430	0	40	CIAB	
c1cnn(-c2ccc(CN3CCC[C@@H]4CCCC[C@@H]43)cc2)c1	48264433	LSWMOTYWUFMXAB-HKUYNNGSSA-N	295.430	4.027	0	40	CIAB	
CC(C)C(=O)c1cc(C(F)(F)F)ccc1Cl	49838182	HCZUPMSLJZXGEY-UHFFFAOYSA-N	250.647	4.198	0	40	CIAB	
CCCCCn1c([C@H](O)CCC)nc2ccccc21	76555554	RWQWPSRYFACYBX-OAHLLOKOSA-N	260.381	4.060	0	40	CIAB	
CC(=O)Nc1ccccc1CN(Cc1ccccc1)C(C)C	89869629	ZCYYCXUOWJGNNV-UHFFFAOYSA-N	296.414	4.056	0	40	CIAB	
Cc1ccc2c(c1)N[C@@H](c1cccc(Cl)c1)CO2	96531284	KACKOYGJJHUZDW-CQSZACIVSA-N	259.736	4.194	0	40	CIAB	
O=C(CCC(=O)c1cccs1)c1ccc(Cl)cc1	196035512	PSFJMSYYUYZACY-UHFFFAOYSA-N	278.760	4.247	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(C)c2)cc1	224061178	VAQKFWDJTPGHJH-CQSZACIVSA-N	297.398	4.057	0	40	CIAB	
Cc1ccc(C(=O)N2c3ccccc3C[C@H]2C)c(Cl)c1	225002589	OIYUBPQWSLJMDF-GFCCVEGCSA-N	285.774	4.240	0	40	CIAB	
Cc1ccnc(NC(=S)N[C@H](C)c2cc(C)ccc2C)c1	225538794	AVXWZPNZXZQOMZ-CQSZACIVSA-N	299.443	4.054	0	40	CIAB	
C[C@@H]1CC[C@H]2CCCC[C@H]2N1C(=O)/C=C/c1ccccc1	245264974	FFOSLJIBAQHXNZ-KVMXAXQESA-N	283.415	4.270	0	40	CIAB	
O=C(CCCCl)c1ccc(Br)c(Cl)c1	379589588	VGONKSNQMKRRGG-UHFFFAOYSA-N	295.991	4.304	0	40	CIAB	
CCCCOc1ccc([C@@H](N)Cc2ccccc2)cc1	1614480	OWTKYQHYXVQKGV-SFHVURJKSA-N	269.388	4.108	0	40	CIAB	
O=C(O)CCC(=O)c1ccc(C2CCCCCC2)cc1	1678365	YKFIUFSOZVLGEF-UHFFFAOYSA-N	274.360	4.172	0	40	CIAB	
CC1(c2ccc3ccccc3c2)OCC2(CCC2)CO1	1722313	MQCCKAQFUZBFFD-UHFFFAOYSA-N	268.356	4.230	0	40	CIAB	
Cc1c(-c2ccccc2F)nc2ccccc2c1C(=O)O	1722574	VJZAIUQCIHJQJF-UHFFFAOYSA-N	281.286	4.048	0	40	CIAB	
O=C(Nc1cc(C(F)(F)F)ccc1Cl)n1cccc1	1752998	FVLQTZMXDDIXCY-UHFFFAOYSA-N	288.656	4.241	0	40	CIAB	
C[C@H]1CCCCN1C(=O)Nc1ccc(Cl)cc1Cl	1754151	AUHNHUPTIRLEPX-VIFPVBQESA-N	287.190	4.400	0	40	CIAB	
Cc1ccc(C(=O)CCc2ccc(Cl)cc2)cc1	2517266	VSBSJTZFWZHQNG-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
Fc1ccc(-c2csc(NCc3ccco3)n2)cc1F	3458813	SCXMMDQKRPAHFF-UHFFFAOYSA-N	292.310	4.293	0	40	CIAB	
COC(=O)[C@@]1(C)CC[C@@H](CCc2ccccc2)C1(C)C	3846216	JOLMEGIGGGABOB-CRAIPNDOSA-N	274.404	4.235	0	40	CIAB	biogenic
CCCCC(=O)Nc1ccc(N2CCCCC2)c(Cl)c1	4117053	IFZFZJLAKOKXJF-UHFFFAOYSA-N	294.826	4.459	0	40	CIAB	
CC1(C)[C@@H](CC(=O)Nc2ccccc2)[C@H]2CC[C@@H]1C2	4726995	PLWDQRHXYIEMTF-GUTXKFCHSA-N	257.377	4.088	0	40	CIAB	
O=C(CSc1ccccc1)c1ccc(Cl)cc1	5485648	VTVZUQKWCBSTIX-UHFFFAOYSA-N	262.761	4.315	0	40	CIAB	
Cc1cc(C)cc(N2Cc3cc(C)c(C)cc3C2)c1	6330451	SWNRDMHUBHMEMY-UHFFFAOYSA-N	251.373	4.440	0	40	CIAB	
c1ccc2[nH]c(C3C4CC5CC(C4)CC3C5)nc2c1	6664331	UHUCPOSAGADTCY-UHFFFAOYSA-N	252.361	4.103	0	40	CIAB	
Cc1ccc(NC(=S)NC2CCCCCCC2)cc1	7529101	OBNCMLQWNYCERF-UHFFFAOYSA-N	276.449	4.394	0	40	CIAB	
O=C(NC1CCCCC1)C1(c2cccs2)CCCC1	12157475	CHQUNWGBKDTILD-UHFFFAOYSA-N	277.433	4.009	0	40	CIAB	
Cc1ccc(F)c(NC(=O)c2cccc(C(F)(F)F)c2)c1	15965267	IUIQZXAZEAWEMH-UHFFFAOYSA-N	297.251	4.405	0	40	CIAB	
Cc1cc(C)cc([C@H](O)c2cccc(Br)c2)c1	37746042	GDFZOVRMJCGJAE-OAHLLOKOSA-N	291.188	4.148	0	40	CIAB	
COC(=O)c1cn([C@@H](C)c2ccccc2)c2ccccc12	83319031	ZKONEZHHMZFLRK-ZDUSSCGKSA-N	279.339	4.037	0	40	CIAB	
CC[C@H](CSC(F)(F)F)NCc1ccc(C)cc1	95918338	AXEXOQUJGWWHOB-GFCCVEGCSA-N	277.355	4.116	0	40	CIAB	
Cc1cc(F)ccc1C(=O)Nc1cccc(Cl)c1C	107608412	KEYPBDUKSVGABS-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
Brc1ccc2oc(-c3cccnc3)cc2c1	216943918	HLPNZRPXSCDFJF-UHFFFAOYSA-N	274.117	4.257	0	40	CIAB	
CCC[C@@H](C(=O)O)N1c2cc(C)ccc2[C@@H](C)CC1(C)C	223216350	NBRLPKARUPJNFD-ZFWWWQNUSA-N	289.419	4.341	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1conc1-c1ccccc1	225870918	XONMJNGEQSAESQ-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Cc1cc([C@H](C)NCC2CCC(C(F)(F)F)CC2)no1	500568138	GLXAKBLNUURIIB-UNXYVOJBSA-N	290.329	4.002	0	40	CIAB	
O=C(c1cc2ccccc2s1)N1[C@H]2CC[C@H]1CC(F)C2	1775985857	CWWWUOXQYSFQAM-STQMWFEESA-N	289.375	4.006	0	40	CIAB	
CC(C)(C)c1cc(OC(=O)c2ccccc2F)ccc1O	363928	YTWUUSMGLJMVSF-UHFFFAOYSA-N	288.318	4.048	0	40	CIAB	
c1ccc(CNC2=Nc3cccc4cccc2c34)cc1	545829	SMEQVXJNVAOIFY-UHFFFAOYSA-N	258.324	4.021	0	40	CIAB	
Fc1cccc(C2(N3CCCCC3)CCCCC2)c1	1657646	PFPLGKFWWBXTNP-UHFFFAOYSA-N	261.384	4.471	0	40	CIAB	
Cc1cc2c(c3c1C(=O)CC3)C(C)(C)[C@H](C)C2(C)C	2046472	IMHGCPHFWDMHDQ-LLVKDONJSA-N	256.389	4.329	0	40	CIAB	
CC(C)[C@@H](CCNC[C@@H]1CCOC(C)(C)C1)c1ccco1	2098136	IHVFADSYBVMSHU-HZPDHXFCSA-N	293.451	4.204	0	40	CIAB	biogenic
CC(C)CN(CC(C)C)C(=O)c1ccccc1Cl	3181300	XOVHRFMRYATALP-UHFFFAOYSA-N	267.800	4.094	0	40	CIAB	
COc1ccccc1[C@H]1OC[C@@H]2[C@H](C)C=C(C)[C@H]1[C@@H]2C	4156262	XMUHTPXBJSSVBI-HXEPLFAQSA-N	272.388	4.231	0	40	CIAB	
Cc1ccc2c(c1)-c1cc(C)nn1[C@H](c1ccc(F)cc1)N2	4458721	PNRZBDMFVHLZFJ-GOSISDBHSA-N	293.345	4.278	0	40	CIAB	
CC(C)(C)c1cc(/C=C/c2cccnc2)ccc1O	5260898	BVALDFXLJNPTIB-VOTSOKGWSA-N	253.345	4.255	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(F)cc2)c(Cl)c1	6272327	VOVSIMMYNIBEKP-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CCCN(CCC)C(=O)C(C)(C)Oc1ccc(Cl)cc1	6310940	QLXOMCOKPIOKKX-UHFFFAOYSA-N	297.826	4.146	0	40	CIAB	
CCc1ccc(NC(=S)N2CCc3ccccc32)cc1	7528317	ZGRPXPDCGHKNLK-UHFFFAOYSA-N	282.412	4.009	0	40	CIAB	
Cn1ccnc1SCc1ccc(Cl)cc1Cl	7942741	KJQJXALEDMTJBP-UHFFFAOYSA-N	273.188	4.019	0	40	CIAB	
CN(Cc1ccco1)C(=O)/C=C/c1cccc2ccccc12	14117570	ONYAQXQGFJLXNI-VAWYXSNFSA-N	291.350	4.105	0	40	CIAB	
Oc1nc2ccccc2nc1C=Cc1ccccc1Cl	17290171	XWFRGZASARPFOI-UHFFFAOYSA-N	282.730	4.159	0	40	CIAB	
Cc1cccc(CNCc2ccc(Br)cc2)c1	20133835	JDSTZTHANWWCHH-UHFFFAOYSA-N	290.204	4.047	0	40	CIAB	
O=C(/C=C/c1ccsc1)Nc1ccc(C(F)(F)F)cc1	22394685	MXOMPJXOCPTPBJ-LZCJLJQNSA-N	297.301	4.419	0	40	CIAB	
O=C(O)c1ccccc1Nc1ccnc2cc(Cl)ccc12	31460625	HTKGKUISLUERQX-UHFFFAOYSA-N	298.729	4.330	0	40	CIAB	in-vitro
C[C@@H]1C[C@@H]1c1ccc(CN(C)Cc2nc3ccccc3o2)o1	32843175	CGLPBMCQVONYBA-OCCSQVGLSA-N	296.370	4.176	0	40	CIAB	
Cc1ccc(NC(=O)c2c[nH]c3ccccc23)c(C)c1	35134581	PMGYCPVVPXGRMK-UHFFFAOYSA-N	264.328	4.037	0	40	CIAB	
CC(C)(C)[C@@H](NC(=O)Nc1cccnc1)c1cccs1	40151200	AWCQQSSDRVTDOC-ZDUSSCGKSA-N	289.404	4.052	0	40	CIAB	
COc1ccccc1NC(=O)c1cc2cccc(C)c2o1	41306633	YNHKTYZWRNUEHT-UHFFFAOYSA-N	281.311	4.002	0	40	CIAB	
Cc1cc(C(C)(C)C)ccc1OCC[C@@H]1CCCNC1	42770703	YLJVHKKVJSMOOZ-HNNXBMFYSA-N	275.436	4.061	0	40	CIAB	
CCc1ccc(NC(=O)[C@@H](CC)Oc2cccc(C)c2)cc1	44883142	XBTKIAOLEZNQOL-GOSISDBHSA-N	297.398	4.354	0	40	CIAB	
CC[C@H]1C(=O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	55562794	MLPXDRONNNYCQN-LNLFQRSKSA-N	279.383	4.058	0	40	CIAB	
CN(Cc1coc(-c2ccccc2)n1)Cc1ccccc1F	58044622	ZVCFWZPQWGMIGI-UHFFFAOYSA-N	296.345	4.113	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(Cl)nc2Cl)cc1F	60098583	YZBSUNBJBDDFID-UHFFFAOYSA-N	299.132	4.088	0	40	CIAB	
CO[C@@H](C)c1cccc(-c2nccc3occc23)c1	65526069	DYUPCPDCYUAFOH-NSHDSACASA-N	253.301	4.202	0	40	CIAB	
CCN1CCCC[C@H]1c1ccc(N(C)c2ccccc2)nc1	72214215	PHJZIAMBCPVQSW-SFHVURJKSA-N	295.430	4.396	0	40	CIAB	
Cc1cc([C@@H](N)c2ccccc2)cnc1Oc1ccccc1	72222129	NJSMBGIDNHHXQG-SFHVURJKSA-N	290.366	4.230	0	40	CIAB	
C1=C(c2cn(Cc3ccccc3)c3ccccc23)CCNC1	82728952	YXBXXEOVLBGXMR-UHFFFAOYSA-N	288.394	4.066	0	40	CIAB	
Cc1cc(C)c(C(=O)c2cccc(Cl)c2)cc1C	86493988	RUUITFXKFXKQDZ-UHFFFAOYSA-N	258.748	4.496	0	40	CIAB	
COc1ccc2nc(Nc3ccccc3C)sc2c1	89065130	NENGDMABMOYVGH-UHFFFAOYSA-N	270.357	4.357	0	40	CIAB	
CCCC1CC(COc2ccc(Br)cn2)C1	95093841	YJFMNEXHOIUMRR-UHFFFAOYSA-N	284.197	4.049	0	40	CIAB	
Cc1nc(-c2ccccc2)sc1NC(=O)OC(C)(C)C	95347958	AISOBSGFPJMBSH-UHFFFAOYSA-N	290.388	4.466	0	40	CIAB	in-vitro
Cc1ccc2ccccc2c1[C@H](O)c1ccc(F)cc1	160990586	WHGOIZLWFURDQX-GOSISDBHSA-N	266.315	4.369	0	40	CIAB	
CC1(C)CC(COc2ccccc2Br)C1	217792495	NHNWZZLFPDZELH-UHFFFAOYSA-N	269.182	4.264	0	40	CIAB	
CCCC[C@@H](C(=O)O)N1c2ccccc2C(C)=CC1(C)C	223222643	CLYFYTAATXXJRY-INIZCTEOSA-N	287.403	4.332	0	40	CIAB	
Nc1cccc([C@H](O)c2ccc(-c3ccccc3)cc2)c1	226293509	ILHWRWDUDRDDJG-LJQANCHMSA-N	275.351	4.018	0	40	CIAB	
Cc1csc2c(Cl)ncc(Br)c12	953051184	DQHKLVAUKOTTGY-UHFFFAOYSA-N	262.559	4.021	0	40	CIAB	
CC[C@@H](C)n1c(-c2ccco2)nc2nc3ccccc3nc21	534080	TWYREVSRZOUUPF-LLVKDONJSA-N	292.342	4.211	0	40	CIAB	
CC[C@H](C)C1CCC(OC(=O)c2ccccc2)CC1	1584004	VXRGGYBNARBLOT-HLIUYOAVSA-N	260.377	4.448	0	40	CIAB	
CCCCNc1ncnc2sc3c(c12)CC[C@@H](C)C3	1972857	GOMFMBKGUKELKH-SNVBAGLBSA-N	275.421	4.028	0	40	CIAB	
Cc1ccc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc1	3124636	BLPIBZBHNFNENG-UHFFFAOYSA-N	299.214	4.064	0	40	CIAB	biogenic
Cc1ccc(NC(=O)Cc2ccccc2Cl)cc1C	3482657	AFZIJMFIHVVHPI-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CC(C)[C@H]1CC[C@@H](C)[C@@](O)(CCc2ccccc2)C1	3846073	OLFOYXTWBOZBQG-BPQIPLTHSA-N	260.421	4.443	0	40	CIAB	
CC[C@@H]1CCCCN1[C@@H](C)C(=O)c1c[nH]c2ccccc12	5562901	KGJRLCFLZQGIOZ-UONOGXRCSA-N	284.403	4.004	0	40	CIAB	
O=Cc1cc(Cc2ccccc2Cl)cc(Cl)c1O	5771289	XUIQILLRYOYQRT-UHFFFAOYSA-N	281.138	4.102	0	40	CIAB	
Cc1cc(NC(=O)C[C@@H]2C=CCC2)ccc1Br	8076773	DBGKHZJHCGJWHZ-LLVKDONJSA-N	294.192	4.052	0	40	CIAB	
O=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCC1	9534356	AHQMZMKMFRLKAW-UHFFFAOYSA-N	296.153	4.099	0	40	CIAB	
Cc1ccc2c(CC(=O)N[C@@H](C)c3cccs3)coc2c1	14140283	WJQCQGXSCUTWGP-LBPRGKRZSA-N	299.395	4.223	0	40	CIAB	
Cc1ccc(NC(=O)c2sccc2N[N+]#N)cc1Cl	15022767	HCZPPTYYTFCWGQ-UHFFFAOYSA-O	293.759	4.142	0	40	CIAB	
O=C(Nc1ccc(F)cc1)N[C@H]1CCCc2ccccc21	15890240	XUBANFJPYBUTLS-INIZCTEOSA-N	284.334	4.025	0	40	CIAB	
C[C@H](NC(=O)c1ccc(F)c(F)c1)c1ccc(Cl)cc1	20025655	CGGWUNTWLVGBDG-VIFPVBQESA-N	295.716	4.109	0	40	CIAB	
CCC(C)(C)NC(=O)c1ccc2[nH]c3c(c2c1)CCCCC3	32818094	IOQMTBOBDYRPTN-UHFFFAOYSA-N	298.430	4.355	0	40	CIAB	
Cc1ccc2oc(Nc3nc4ccccc4s3)nc2c1	57352505	QSFXMBHWYNIVKJ-UHFFFAOYSA-N	281.340	4.490	0	40	CIAB	
Cc1cccc(-c2cc(-c3ccc(Cl)cc3)nc(N)n2)c1	71978217	APYWORFEEFSKHV-UHFFFAOYSA-N	295.773	4.355	0	40	CIAB	
Fc1ccc(C(F)(F)F)cc1OCc1ccccc1	90413432	DPVPZHHQVBVGIB-UHFFFAOYSA-N	270.225	4.424	0	40	CIAB	in-vitro
Cc1ccnc2nc(CSc3cccc(Cl)c3)[nH]c12	96010416	VGAFTJHNZNOHPW-UHFFFAOYSA-N	289.791	4.212	0	40	CIAB	
Cc1nc(C(C)C)c(C(=O)Nc2ccc3cc[nH]c3c2)s1	96231757	JTJTYVWDGBULDM-UHFFFAOYSA-N	299.399	4.309	0	40	CIAB	
C[C@@H]1CC2=C(C[C@]1(C)[C@@]1(C)NCCO1)C(C)(C)CCC2	105689207	FQJQKNKQNJSHCA-BVGQSLNGSA-N	277.452	4.265	0	40	CIAB	biogenic
CC(C)=CCC[C@@H](C)CNC(=O)OCc1ccccc1	147172309	ABJFNMOONXWQRI-OAHLLOKOSA-N	275.392	4.295	0	40	CIAB	
CCCN(C(=O)OC(C)(C)C)[C@H](C)c1ccc(C)c(N)c1	218270883	UQIHPWIOMCPDFR-CYBMUJFWSA-N	292.423	4.285	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)Cc1cccc(Cl)c1	224793013	GSCBEMXZZCCYHS-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
CCCOc1c(Br)cc(C(C)(C)C)cc1C=O	225276344	UUNSQQOTXQNKEW-UHFFFAOYSA-N	299.208	4.348	0	40	CIAB	
Cc1cc(-n2cccc2)ccc1N1CCCC[C@H]1C	226275896	FEDBZAJLQUOGHQ-OAHLLOKOSA-N	254.377	4.165	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1ccccc1C(=O)OCC	575361989	SRTUXCDWRRYZCS-CYBMUJFWSA-N	276.376	4.262	0	40	CIAB	
CC(C)C[C@@H](N)C1(c2cccc(Cl)c2F)CCC1	1772714945	HURYYVRITDJDLY-CYBMUJFWSA-N	269.791	4.274	0	40	CIAB	
CN(C)c1ccc(Nc2nc(-c3ccccn3)cs2)cc1	88285	RPKJUZCAPAMKPY-UHFFFAOYSA-N	296.399	4.015	0	40	CIAB	
O=C(Oc1ccc(Cl)cc1Cl)c1ccccc1	360246	UNNUESFABWIRHI-UHFFFAOYSA-N	267.111	4.213	0	40	CIAB	
COc1ccc(/C=C/C(=O)Nc2c(C)cc(C)cc2C)cc1	580868	UWYQYCIAYZZSLP-JXMROGBWSA-N	295.382	4.272	0	40	CIAB	
Cc1cc(C)cc([C@H](O)c2c(C)cc(C)cc2C)c1	980090	RXHQWPOXSHGNLC-SFHVURJKSA-N	254.373	4.310	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1ccc(F)c(F)c1	2378922	ZFZULFDVANCKPO-UHFFFAOYSA-N	298.329	4.051	0	40	CIAB	
CCC(=O)Nc1cccc(-c2nc3cccnc3s2)c1C	4063081	XQJRPVJSYWXAEU-UHFFFAOYSA-N	297.383	4.015	0	40	CIAB	
COc1ccccc1CC[C@@H]1CCNc2ccccc21	4367184	LQGZPZKWICLVQD-CQSZACIVSA-N	267.372	4.227	0	40	CIAB	
Cc1ccc2[nH]c(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cc2c1	4696049	BIUHSRCIPGVAMP-VNHYZAJKSA-N	284.403	4.031	0	40	CIAB	
Cc1oc(-c2ccc(Cl)cc2Cl)cc1C(=O)O	5032276	BUXAYKUHXPNWOK-UHFFFAOYSA-N	271.099	4.260	0	40	CIAB	
c1ccc(C[n+]2cccc(-c3c[nH]c4ccccc34)c2)cc1	5603693	QRRZJGYCFCCHTK-UHFFFAOYSA-N	285.370	4.171	0	40	CIAB	
Fc1ccc(Oc2ncnc3sccc23)cc1Cl	7781877	SPSDQIXLVWRWEP-UHFFFAOYSA-N	280.711	4.276	0	40	CIAB	
O=C(/C=C/c1cccs1)Nc1ccc2scnc2c1	10217480	ZMRCLZDOTUWPSE-GQCTYLIASA-N	286.381	4.010	0	40	CIAB	
Clc1nc(NC2CCCCC2)c2ccccc2n1	11756098	PUIQMEQTBOIZSL-UHFFFAOYSA-N	261.756	4.028	0	40	CIAB	
COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2	12624191	HTEDSIKOCHFGBH-MYMYQCDVSA-N	284.399	4.006	0	40	CIAB	
Cc1cnc(C(=O)Oc2ccc(C3CCCCC3)cc2)cn1	14602389	CLRJHKFUFMMQEF-UHFFFAOYSA-N	296.370	4.052	0	40	CIAB	
CCCn1c(NC(=O)c2ccc(C)s2)nc2ccccc21	14626227	YDMABJPHQLCZHP-UHFFFAOYSA-N	299.399	4.069	0	40	CIAB	
CN(Cc1ccc(Cl)cc1)C(=O)c1cccc(Cl)c1	20036066	QPSRYBWIOONQTA-UHFFFAOYSA-N	294.181	4.266	0	40	CIAB	
CC(C)OC(=O)/C(=C/c1ccccc1)c1ccccc1	39205479	WIVYLSHMDIQOIG-GHRIWEEISA-N	266.340	4.179	0	40	CIAB	
CCCc1noc(CSCc2ccc(Cl)cc2)n1	40051844	SMOUMDBDGFOFOQ-UHFFFAOYSA-N	282.796	4.109	0	40	CIAB	
Cc1c(F)cccc1NC(=O)Nc1cc(F)ccc1F	51354455	ZMBHCMCKJXBBSJ-UHFFFAOYSA-N	280.249	4.056	0	40	CIAB	
CCc1ccc(CNCc2cccc(C(F)(F)F)c2)o1	51721279	NLHXRULIKKEKQR-UHFFFAOYSA-N	283.293	4.151	0	40	CIAB	
Cc1cc(C)c2c(c1)OCN(Cc1ccccc1Cl)C2	53167111	ZYENOBGPADGVLM-UHFFFAOYSA-N	287.790	4.309	0	40	CIAB	
Clc1cccc(CNCc2cccs2)c1Cl	57270636	FEPYDEPMXNIQBV-UHFFFAOYSA-N	272.200	4.345	0	40	CIAB	
O=C(O)c1ccc(-c2cccc(OC(F)(F)F)c2)s1	61703063	QXAXDPBEGZAJOF-UHFFFAOYSA-N	288.246	4.012	0	40	CIAB	in-vitro
c1ccc(-c2nc[nH]c2-c2cnc3ccccc3c2)cc1	65369865	FYTSKIYNPHGHDP-UHFFFAOYSA-N	271.323	4.292	0	40	CIAB	
Cc1nc(CN(C)[C@@H](C)c2ccc(F)cc2)sc1C	78970909	YKAAIKKUZQRCOU-NSHDSACASA-N	278.396	4.092	0	40	CIAB	
C[C@H](N[C@@H]1CC2(CCC2)Oc2ccccc21)c1cccnc1	95419425	ALHYKSMQCHIZQC-WMLDXEAASA-N	294.398	4.179	0	40	CIAB	
CC[C@@H](SCc1nnc(C)o1)c1ccc(Cl)cc1	96467818	NPDJDTVAUARSBV-GFCCVEGCSA-N	282.796	4.416	0	40	CIAB	
CC1(C)C[C@@H]2C[C@](C)(CN2C(=S)NC2CCCCC2)C1	101004690	PBRINRBAVCZOAH-PBHICJAKSA-N	294.508	4.094	0	40	CIAB	
COc1ccc2nc(Nc3cccc(F)c3)sc2c1	105686198	BKSGXVFEHKDQOR-UHFFFAOYSA-N	274.320	4.188	0	40	CIAB	
O=C(O)c1sc2ccc(Cl)c(F)c2c1Cl	228938061	ZSFSKOHXIKNECU-UHFFFAOYSA-N	265.092	4.045	0	40	CIAB	
CCOc1ccccc1-c1ccc(C(=O)O)c(CC(C)C)n1	257264500	LURHGIVJZVITFU-UHFFFAOYSA-N	299.370	4.044	0	40	CIAB	
O=C(CCCCCl)c1ccc(Br)cc1F	389416392	VGIOBTZXJFESCM-UHFFFAOYSA-N	293.563	4.180	0	40	CIAB	
CCCC(CCC)C(=O)c1cc(F)cc(F)c1OC	575358232	ODNPGWSMSLTTAS-UHFFFAOYSA-N	270.319	4.373	0	40	CIAB	
Clc1ccc(-c2csc(NC[C@H]3CCCO3)n2)cc1	1041778	PNNBKVGPBQEKRL-GFCCVEGCSA-N	294.807	4.054	0	40	CIAB	
O=C(Nc1cccc2ccccc12)OC1CCCC1	1556499	OQGWJJSXDMLIAN-UHFFFAOYSA-N	255.317	4.331	0	40	CIAB	
C[C@@H]1C[C@@H]1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1	3454376	VPBDBUXTFWYQTO-RQJHMYQMSA-N	298.820	4.120	0	40	CIAB	
Fc1ccc(CSc2ncnc3ccccc23)cc1	4162980	SSGAZDFIYFJSCX-UHFFFAOYSA-N	270.332	4.061	0	40	CIAB	
Cc1nc2ccc(Nc3ncnc4sccc34)cc2s1	8198415	TZHRBPBIXRKWGH-UHFFFAOYSA-N	298.396	4.353	0	40	CIAB	
CC(C)(C)c1ccc(-c2noc(-c3ccc(N)cc3)n2)cc1	8701891	RVXGQNNYWZYZPU-UHFFFAOYSA-N	293.370	4.283	0	40	CIAB	
Fc1cccc(Nc2ncnc3c2oc2ccccc23)c1	9411336	YNFXGWCFYIBJRT-UHFFFAOYSA-N	279.274	4.259	0	40	CIAB	
CC(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C)s1	9884202	NQVCWMFNWJFKLS-UHFFFAOYSA-N	293.775	4.165	0	40	CIAB	
O=C(O)c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1	13084746	YJORQQQJVLNVID-UHFFFAOYSA-N	297.137	4.271	0	40	CIAB	
COc1c(C)cccc1C(=O)Nc1cccc2ccccc12	14258165	CCEVNINNYDOFPB-UHFFFAOYSA-N	291.350	4.409	0	40	CIAB	
Cc1ccc2nc(/C=C/c3ccccc3Cl)c(=O)[nH]c2c1	17290117	PFWUXMFVLMKHFF-VQHVLOKHSA-N	296.757	4.055	0	40	CIAB	
Cc1cc(C(=O)Nc2cc(F)cc(F)c2)c2ccccc2n1	18254026	WJWXZGQBYMLXJU-UHFFFAOYSA-N	298.292	4.074	0	40	CIAB	
Cc1cc(C)cc(OCCN[C@H](C)c2ccccc2)c1	19737849	XZFHCAJZWLGQRA-MRXNPFEDSA-N	269.388	4.033	0	40	CIAB	
Cc1cc(C(F)F)c2c(C)nn(-c3ccc(F)cc3)c2n1	20604261	ZWGJQTBPFNLOKN-UHFFFAOYSA-N	291.276	4.114	0	40	CIAB	
Cc1cc(C)c(C)c(O[C@H](C)C(=O)N(C)c2ccccc2)c1	22532559	NRYNEXCBFIEBCZ-MRXNPFEDSA-N	297.398	4.042	0	40	CIAB	
O=C(CCC1CCCCC1)Nc1cccc(-c2nnco2)c1	24743541	RUXOIQZZKLSTEU-UHFFFAOYSA-N	299.374	4.036	0	40	CIAB	
Cc1cc(Br)c2ccc(C(F)(F)F)cc2n1	32099874	FKMXDIJNIGMRIY-UHFFFAOYSA-N	290.082	4.325	0	40	CIAB	
COc1cccc2oc(C(=O)c3cc(C)sc3C)cc12	32869620	GWJADKQPINTLRO-UHFFFAOYSA-N	286.352	4.351	0	40	CIAB	
Clc1cc(Cl)cc(CNc2cccc3[nH]ncc23)c1	37784030	XWXPKQJIOPCEFT-UHFFFAOYSA-N	292.169	4.482	0	40	CIAB	
CC[C@H](NC(=O)CSc1ccccc1)c1ccccc1	44850062	IEFHAHRTKKNZNZ-INIZCTEOSA-N	285.412	4.046	0	40	CIAB	
c1ccc(-c2cnc(CN3CCC[C@H]3c3ccc[nH]3)o2)cc1	48251253	HSVNDHDTGYWZGY-INIZCTEOSA-N	293.370	4.007	0	40	CIAB	
Cc1cc(C)cc(C(=O)NC(C)(C)CC(C)(C)C)c1	57613327	BBHODNFZXCJSFO-UHFFFAOYSA-N	261.409	4.248	0	40	CIAB	
Cc1cnc(CSc2nc(-c3ccccc3)cs2)cn1	84258542	OZJOGLFFJCCKOM-UHFFFAOYSA-N	299.424	4.201	0	40	CIAB	
Cc1nc2c3ccccc3nc(SC3CCCCC3)n2n1	84287037	RNQIGONBNJKJQW-UHFFFAOYSA-N	298.415	4.011	0	40	CIAB	
FC(F)(F)[C@H]1C[C@@H]1c1ccc(Br)cc1	95628882	KJTTXTPFMGWOCS-BDAKNGLRSA-N	265.072	4.115	0	40	CIAB	
CCO[C@@H](C)c1nc(-c2[nH]c(C)c(C(C)=O)c2C)cs1	96433581	KXVFOECYENAUHU-NSHDSACASA-N	292.404	4.055	0	40	CIAB	
Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	100040089	AHDPZQYTSREXAC-VXNCWWDNSA-N	268.400	4.420	0	40	CIAB	
O=C(CCc1ccccc1)c1ccccc1OC(F)F	164125659	YRJHCQIRJARMEU-UHFFFAOYSA-N	276.282	4.104	0	40	CIAB	
CC(C)NC(=O)N1CCCC[C@@H](c2ccc(Cl)cc2)C1	206881796	VECPTJJXEMLMGP-CQSZACIVSA-N	294.826	4.028	0	40	CIAB	
CCC[C@@H](C)C(=O)c1cc(F)cc(C(F)(F)F)c1	575361034	OOENXMNROAQXLW-MRVPVSSYSA-N	262.246	4.463	0	40	CIAB	
N[C@H]1CCCc2c1cnn2-c1ccc(C2CCCCC2)cc1	1775972565	KYEHXDHBQLEDSX-SFHVURJKSA-N	295.430	4.256	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@]23CC[C@](C)(C(=O)C2)C3(C)C)c1	352709	LXNMBGGIOZORHV-MOPGFXCFSA-N	299.414	4.027	0	40	CIAB	
CCOC(CCCCCOCc1ccccc1)OCC	1622215	LLUDPHAETRUJBA-UHFFFAOYSA-N	280.408	4.163	0	40	CIAB	
Cc1cc2c(c3c1C(=O)CC3)C(C)(C)[C@@H](C)C2(C)C	1868451	IMHGCPHFWDMHDQ-NSHDSACASA-N	256.389	4.329	0	40	CIAB	
COc1ccc(CCC(=O)c2ccc(C)c(C)c2)cc1	2516565	OHBYPHBELWHWLL-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cc1ccc(C(=O)CCc2cc(F)c(F)c(F)c2)cc1	2517838	CUOVESMVHBVEBF-UHFFFAOYSA-N	278.273	4.228	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)o1	8156201	XMZUKRWNFCRLRC-OAHLLOKOSA-N	289.762	4.123	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)c2cccc(F)c2)cc1	11631581	QUCZCTICFVDNHS-UHFFFAOYSA-N	256.320	4.354	0	40	CIAB	
Cc1ccc([C@H](NC(=O)c2cc(C)oc2C)C2CC2)cc1	12754398	PXJMQHDDWCRKSV-KRWDZBQOSA-N	283.371	4.086	0	40	CIAB	
C/C=C/C=C/C(=O)Nc1ccccc1-c1cccs1	12916954	VKDFAWPQDLBSTK-TTWWKFCBSA-N	269.369	4.486	0	40	CIAB	
Nc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1	13233980	LCXWJQUYGKFHMF-UHFFFAOYSA-N	285.350	4.275	0	40	CIAB	
COc1cc2cc(OC)c(SC)cc2cc1SC	14628764	VXGJSCXYIULKCC-UHFFFAOYSA-N	280.414	4.301	0	40	CIAB	in-vitro
CC(C)c1ccc(C(=O)Nc2nc3c(s2)CCC3)cc1	15636397	GYVVTFWYESQYNO-UHFFFAOYSA-N	286.400	4.008	0	40	CIAB	
CSc1ccc([C@@H](C)NC(=O)c2cccc(F)c2)cc1	20029678	MFVCGMVCQRNHML-LLVKDONJSA-N	289.375	4.039	0	40	CIAB	
CC[C@@H](NCCc1ccccc1F)c1ccc(F)cc1	21511601	YOWKAKSZTUEOMD-QGZVFWFLSA-N	275.342	4.248	0	40	CIAB	
O=C(N[C@H](c1cccs1)C1CCCC1)c1ccoc1	31804088	QNKKHBMRGRMMDT-AWEZNQCLSA-N	275.373	4.002	0	40	CIAB	
Cc1cc2nc(Cc3ccc(Cl)cc3)[nH]c2cc1C	31943813	AQSLBVCINOLODE-UHFFFAOYSA-N	270.763	4.424	0	40	CIAB	
Nc1cccc(Oc2ccc(C(F)(F)F)cc2)c1	39377721	DZNVRNCBAGNCJK-UHFFFAOYSA-N	253.223	4.080	0	40	CIAB	
Cc1nc2ccc(NC(=O)N3CCCC[C@@H]3C)cc2s1	40103270	OFUYDZIARLYSNI-JTQLQIEISA-N	289.404	4.011	0	40	CIAB	
CC(C)c1ccc(OCC[C@@H]2CCCNC2)c(Cl)c1	42770775	QNKCPJXBABKVLL-ZDUSSCGKSA-N	281.827	4.232	0	40	CIAB	
CN(C)c1ccc(NCc2ccc(Cl)s2)cc1	58946930	URUGNJGIOCNYSZ-UHFFFAOYSA-N	266.797	4.080	0	40	CIAB	
CCCN1CCCC[C@H]1c1cccnc1N1CCCCC1	72216121	VLNKZLLKXMAPFM-KRWDZBQOSA-N	287.451	4.009	0	40	CIAB	
C[C@@H]1C(=O)[C@@H](C)[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	73310213	UGXYFKZVHUXJED-STEAMIEHSA-N	293.410	4.256	0	40	CIAB	
CC(C)[C@@H](CSC(F)(F)F)NCc1ccc(F)cc1	95918333	BCFQJKTYKUHHCJ-GFCCVEGCSA-N	295.345	4.193	0	40	CIAB	
Fc1ccc([C@@H]2COc3ccc(Cl)cc3N2)cc1	96531163	KEKKYEXRPGWJBL-ZDUSSCGKSA-N	263.699	4.025	0	40	CIAB	
Cc1ccc(O[C@H](C)C(=O)NC(C)(C)CC(C)(C)C)cc1	224268222	KPTLPOMVMPWPNJ-CQSZACIVSA-N	291.435	4.093	0	40	CIAB	
CCc1ccc(CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1	224877343	FPVFIJVMRNWLLW-INIZCTEOSA-N	295.426	4.286	0	40	CIAB	
CCC[C@@H]1CC[C@@H]2[C@@H](O1)c1c(O)cccc1OC2(C)C	257243683	IICMHNKBVZJCPF-XHBSWPGZSA-N	276.376	4.200	0	40	CIAB	
COC(=O)CCCCC(=O)c1ccccc1-c1ccccc1	575357333	ABCGRVAMBKXAHZ-UHFFFAOYSA-N	296.366	4.270	0	40	CIAB	
CCOC(=O)C1=C(Nc2c(C)cccc2C)CCCC1	106759	XQFGVAUJJRJICB-UHFFFAOYSA-N	273.376	4.107	0	40	CIAB	
CCCC(=O)O[C@H]1CCCC[C@H]1C1CCCCC1	1608576	NUDKHOLOVCXNHR-GJZGRUSLSA-N	252.398	4.469	0	40	CIAB	
CSc1ccc(NC(=O)Nc2cc(C)cc(C)n2)cc1	1741802	LNXJHJPZVUDBKG-UHFFFAOYSA-N	287.388	4.064	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1)c1ccc(F)cc1F	2517307	AXZYWUDJSSMJOD-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
Cc1ccc(NC(=O)CSCc2ccccc2)c(C)c1	3412322	IQANWPUPJGFVGR-UHFFFAOYSA-N	285.412	4.175	0	40	CIAB	
CSCCC(=O)Nc1ccc(-c2ccccc2)cc1	3450688	PNUFCANRJAMCTF-UHFFFAOYSA-N	271.385	4.045	0	40	CIAB	
CSc1ccccc1NC(=O)CCc1ccsc1	8749075	QFUOGOMFJOMLNH-UHFFFAOYSA-N	277.414	4.041	0	40	CIAB	
CC(=O)c1ccc(C(=O)Nc2ccccc2C(C)C)s1	9515287	ZOUHXOOPZOCHMX-UHFFFAOYSA-N	287.384	4.326	0	40	CIAB	
Cc1ccc(CCCNC(=O)c2ccccc2Cl)cc1	10110368	NYRBJJVVRNSIJC-UHFFFAOYSA-N	287.790	4.011	0	40	CIAB	
C[C@@H]1C[C@H](c2ccccc2)Nc2nc3ccccc3n21	13216275	VAGIBOBEIYQCAC-IUODEOHRSA-N	263.344	4.154	0	40	CIAB	
Cc1ccc(C)c(CC(=O)Nc2ccc(F)c(Cl)c2)c1	20105611	POAAWXREHIPTBG-UHFFFAOYSA-N	291.753	4.277	0	40	CIAB	
CC[C@@H](C)c1cc(Cl)ccc1OC[C@@H]1CCCNC1	42775408	DHJYVAMVKRJPMS-CHWSQXEVSA-N	281.827	4.232	0	40	CIAB	
CCCCCc1ccc(C(=O)C[C@@H](C)CC(=O)O)cc1	43214255	JREDLWHZHFTUDY-CYBMUJFWSA-N	276.376	4.103	0	40	CIAB	
Cc1ccc2nc(-c3ccc(N)c(C)c3)sc2c1	45923356	QGVLYKUWJXTVJF-UHFFFAOYSA-N	254.358	4.162	0	40	CIAB	
CCOC(=O)Cc1ccc2nc(-c3ccccc3)sc2c1	45923579	CUWVGDHZBIYKGB-UHFFFAOYSA-N	297.379	4.069	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1cccnc1N(CC)CC	72212920	MIJDXJBCHQVLDY-QGZVFWFLSA-N	289.467	4.255	0	40	CIAB	
Cc1ccc(O)c([C@@H](CCNC(C)C)c2ccccc2)c1	77287148	CPLYUIYTJCFQJD-KRWDZBQOSA-N	283.415	4.221	0	40	CIAB	in-vitro
COc1ccc(F)cc1-c1cccc(Br)c1	84197770	UAPDSMAJGODFGX-UHFFFAOYSA-N	281.124	4.264	0	40	CIAB	
c1cc(NCc2cccc3ccccc23)c2c(c1)OCCO2	95360929	FPJOWXJECHXWEE-UHFFFAOYSA-N	291.350	4.223	0	40	CIAB	
O=C(NCc1ccccc1-c1ccsc1)[C@@H]1CC=CCC1	96122904	VMYFJISQMOSKAB-CQSZACIVSA-N	297.423	4.388	0	40	CIAB	
CC[C@H](N[C@@H](CC)c1ccc2c(c1)CCO2)c1ccncc1	96478341	OQXKBJLZNSTGCZ-ROUUACIJSA-N	296.414	4.209	0	40	CIAB	
c1ccc(CNCC23CCC4C[C@@H](C[C@H](C4)C2)C3)cc1	101170693	WMXRFRSPFVJKRZ-YBXZHIRMSA-N	269.432	4.383	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)CCc2ccc(F)cc2)c(C)c1	224844897	UUKGIIAZJVEAAX-OAHLLOKOSA-N	299.389	4.253	0	40	CIAB	
CC(C)COc1c(Cl)cc(C(C)(C)C)cc1C=O	225276091	IJKOXHMPBOQGMV-UHFFFAOYSA-N	268.784	4.485	0	40	CIAB	
CC(=O)c1c(O)nc2cc(Cl)ccc2c1-c1ccccc1	256027952	LMVVPYWHIBTCBB-UHFFFAOYSA-N	297.741	4.463	0	40	CIAB	
O=C(O)c1cccc(NCc2c(Cl)cccc2Cl)c1	583315	YLCHVKRWIUBNJT-UHFFFAOYSA-N	296.153	4.304	0	40	CIAB	
Oc1ccc(NC2=Nc3cccc4cccc2c34)cc1	1094943	WJRWASBJYYGTIG-UHFFFAOYSA-N	260.296	4.049	0	40	CIAB	
Cc1ccc(-c2ccc(C(=S)N3CCCC3)o2)cc1	1471361	DLWZXDGWNIDKOI-UHFFFAOYSA-N	271.385	4.026	0	40	CIAB	
O=C(Cc1c[nH]c2ccccc12)Nc1ccc(Cl)cc1	2623960	HRJBSKZNFFYFII-UHFFFAOYSA-N	284.746	4.003	0	40	CIAB	biogenic
Cc1ccc(C)c(CSc2nnc(-c3ccncc3)o2)c1	5375814	VNJPLNQYPIZOMN-UHFFFAOYSA-N	297.383	4.041	0	40	CIAB	
O=C(CCC1CCCCC1)NCCC1=CCCCC1	6293104	NNJAUOLGRHZUCT-UHFFFAOYSA-N	263.425	4.354	0	40	CIAB	
Cc1occc1-c1n[nH]c(=S)n1C1CCCCC1	6825212	NVLHKLSJTULKQC-UHFFFAOYSA-N	263.366	4.014	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)CCc1c[nH]c2ccccc12	6849474	SZBRYOOWYIKEOF-UHFFFAOYSA-N	296.345	4.187	0	40	CIAB	
c1ccc2c(OCc3cnc4ccccc4n3)cccc2c1	6864977	JFSGXEBWVFFJDG-UHFFFAOYSA-N	286.334	4.362	0	40	CIAB	
CC(C)(C)NCc1ccc(-c2cccc(Cl)c2)o1	6882572	GZPBTXUYUVJHKD-UHFFFAOYSA-N	263.768	4.488	0	40	CIAB	
CC(C)Oc1ccc(-c2cn3nc(C4CC4)sc3n2)cc1	7995009	FIGBKULAHMOPKR-UHFFFAOYSA-N	299.399	4.122	0	40	CIAB	
O=C(c1cccc(Cl)c1)N1CCC[C@@H]1c1ccccc1	9894917	HIAWOYABJLSHPK-MRXNPFEDSA-N	285.774	4.317	0	40	CIAB	
Cc1cc(C)cc(OCCC(=O)Nc2ccccc2C)c1	11637478	ATKBWGMOOAKQSR-UHFFFAOYSA-N	283.371	4.019	0	40	CIAB	
Cc1ccc2cc(CNc3cccc(Cl)c3)c(=O)[nH]c2c1	12492425	DQNBKLXFZPANNJ-UHFFFAOYSA-N	298.773	4.102	0	40	CIAB	
C[C@@H]1c2ccsc2CCN1C(=O)Nc1ccc(F)cc1	14136463	CYXHPRFPVYALNW-SNVBAGLBSA-N	290.363	4.038	0	40	CIAB	
Cc1ccc(CN(C)C(=O)Nc2ccccc2F)c(C)c1	14251292	NZUWBDCAVATSPS-UHFFFAOYSA-N	286.350	4.106	0	40	CIAB	
Nc1ccc(Oc2ccc(F)cc2F)cc1C(F)(F)F	14630436	SLRNUZJOXLEZSZ-UHFFFAOYSA-N	289.203	4.358	0	40	CIAB	
Cc1ccc2cc3c(nc2c1)N(C(=O)C1CCCCC1)CC3	15841907	LSVGPSMURRKZPA-UHFFFAOYSA-N	294.398	4.013	0	40	CIAB	
C[C@@H](Oc1ccccc1Cl)c1nc2ccc(F)cc2[nH]1	21658935	ZOLSGFJGLNXCPG-SECBINFHSA-N	290.725	4.495	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2ccc(OC(C)C)cc2)cc1	22520237	ZWBRFQUQOGRCNR-HNNXBMFYSA-N	297.398	4.273	0	40	CIAB	
CCNCc1cc(C)c(OCc2ccc(C)cc2)c(C)c1	34656872	LPWUILOCXBEMQG-UHFFFAOYSA-N	283.415	4.300	0	40	CIAB	in-vitro
Fc1ccccc1OCc1cccc(Br)c1	42205736	BUOXHMSZENWCIN-UHFFFAOYSA-N	281.124	4.167	0	40	CIAB	
Cc1ccc(C(=O)O)c(Sc2ccc(Cl)cc2)c1	54553788	BAXRPGKMSKBQJV-UHFFFAOYSA-N	278.760	4.498	0	40	CIAB	in-vitro
C[C@H](c1cccnc1)N(C)C(=O)c1cccc2ccccc12	69454580	AWRMLEVHOTUXBI-CQSZACIVSA-N	290.366	4.068	0	40	CIAB	
Cc1cccc2c1N[C@H](c1csc3ccccc13)NC2=O	75673466	WDVBESTXOXMWQD-INIZCTEOSA-N	294.379	4.064	0	40	CIAB	
CN(C)c1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1	95916646	LVSQIFNBIAXCDZ-UHFFFAOYSA-N	294.181	4.290	0	40	CIAB	
O=C(c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)(F)F	95916680	OISBPNYNRFKUKW-UHFFFAOYSA-N	293.018	4.374	0	40	CIAB	
CCCCCCNC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2	104476706	HVKDKHDQLVTBOY-QBBMROGASA-N	297.870	4.261	0	40	CIAB	
CC[C@@H](C)Oc1ccc2[nH]c(C)c(CNC(C)C)c2c1	223770496	GWFJZNFZOZAKTD-GFCCVEGCSA-N	274.408	4.152	0	40	CIAB	
c1ccc2[nH]c(CN3CCC[C@H](c4nccs4)C3)cc2c1	2037849984	BOQOYHKXRPNECB-AWEZNQCLSA-N	297.427	4.004	0	40	CIAB	
O=C(Nc1ccccc1)N1CCC[C@@H]1c1cccs1	141833	KJBFKFRLLIRLTK-CYBMUJFWSA-N	272.373	4.117	0	40	CIAB	
Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(C)cc2C)cc1	363191	DWENAHYMUDCUBC-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
Cc1cc(O)c2ccccc2c1OC(=O)c1ccccc1	405131	IZDSOVHFCMEEEZ-UHFFFAOYSA-N	278.307	4.073	0	40	CIAB	
CC(=O)N1c2ccccc2C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]21	517920	BNLNIDMXFUKQJC-SRCQZFHVSA-N	271.404	4.136	0	40	CIAB	biogenic
CCCC[C@@](O)(c1ccccc1)c1ccccc1CN(C)C	1713605	SORQFNAWXRCGCG-HXUWFJFHSA-N	297.442	4.174	0	40	CIAB	
C[C@@H](N)[C@H](Cc1ccc(Cl)cc1)c1ccccc1	1748041	YFIZFZIGRLVARQ-WBMJQRKESA-N	259.780	4.014	0	40	CIAB	
CC[C@H]1CCCCN1C(=S)Nc1cc(C)cc(C)c1	3273851	DZSNKCYKOGOHHZ-HNNXBMFYSA-N	276.449	4.265	0	40	CIAB	
CC(C)N(Cc1ccccc1Br)C(C)C	4208983	AZAMKADQINXEGV-UHFFFAOYSA-N	270.214	4.068	0	40	CIAB	
CC(C)C(=O)Nc1nc2c(Cl)cc(Cl)cc2s1	4331256	RFBQROFTWICEES-UHFFFAOYSA-N	289.187	4.198	0	40	CIAB	
COc1ccc(COc2cccc3ccc(C)nc23)cc1F	5198793	NMOSAMFDAQDOCR-UHFFFAOYSA-N	297.329	4.270	0	40	CIAB	
CCCC[C@H](CC)CNc1ncnc2sccc12	6541606	CJHZMFMNGIEAIR-NSHDSACASA-N	263.410	4.320	0	40	CIAB	
CCCNCc1ccc2c(c1)c1ccccc1n2CC	6869112	JTOOIHXDYIDFEI-UHFFFAOYSA-N	266.388	4.314	0	40	CIAB	
Cc1ccc(OCCSc2nc3ccc(C)cc3[nH]2)cc1	12461753	ROOAGIFHHNGODL-UHFFFAOYSA-N	298.411	4.351	0	40	CIAB	
Cc1cccc2c1N(C(=O)c1ccoc1C)[C@@H](C)C[C@@H]2C	12462978	YAQAKPMXLCMZFD-STQMWFEESA-N	283.371	4.439	0	40	CIAB	
COc1ccccc1NC(=O)Nc1ccc(F)c(Cl)c1	15202812	GNEHXEMCLLNMMU-UHFFFAOYSA-N	294.713	4.132	0	40	CIAB	
CC(C)c1ccc(C(=O)N[C@H](C)c2ccc(F)cc2)cc1	15389179	WZYZVXNKNPTUHS-CYBMUJFWSA-N	285.362	4.440	0	40	CIAB	
C[C@@]12CC3CC(NC(=O)C4CCCCC4)(C1)C[C@](C)(C3)C2	16605644	WDNLYPZYZCPQEW-KOCGSPDRSA-N	289.463	4.432	0	40	CIAB	
CNCc1ccc(Oc2ccc(C(C)(C)C)cc2)cc1	19777933	VKGWWNPTPYDSID-UHFFFAOYSA-N	269.388	4.496	0	40	CIAB	
CCCCCCNCc1cn(CC)c2ccccc12	20935093	AODFKHDDQRLPSQ-UHFFFAOYSA-N	258.409	4.331	0	40	CIAB	
CCOc1cc(CNc2ccc(C)cc2C)ccc1OC	21503770	RMIJZECBUHCAEU-UHFFFAOYSA-N	285.387	4.323	0	40	CIAB	
CCOc1cccc(C=O)c1OCc1cccc(Cl)c1	36986099	WFSRWPZDUQXTMN-UHFFFAOYSA-N	290.746	4.130	0	40	CIAB	
CC(=O)CCCCSc1ccc(Br)cc1	37330974	MGSXQFMBQKHLII-UHFFFAOYSA-N	287.222	4.301	0	40	CIAB	
CCOC(=O)c1ccc(-c2cnc3ccccc3c2)s1	45028423	FDFJDHHJAFJRIX-UHFFFAOYSA-N	283.352	4.140	0	40	CIAB	
CC(C)Oc1ccc(C(=O)c2cncc3ccccc23)cc1	45028897	NRXQYUSGBBTXJC-UHFFFAOYSA-N	291.350	4.253	0	40	CIAB	
Cc1ccc(-c2n[nH]c(S[C@@H](C)c3cccnc3)n2)cc1	60426913	HPPWUJLQJCYEBE-LBPRGKRZSA-N	296.399	4.028	0	40	CIAB	
CCC(=O)N1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1	69487416	NSISCMAQTYILST-CYBMUJFWSA-N	285.309	4.169	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(F)c(F)c2)c(F)c1	71760562	IAEJCDMVIQIVDV-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
Cc1ccccc1C[S@](=O)[C@@H](C)c1ccccc1F	78555971	CRNPUHRMEPBXCY-ORAYPTAESA-N	276.376	4.144	0	40	CIAB	
COc1cccc(C(=O)O[C@H](CC(C)C)c2ccccn2)c1	84509976	UTTLTPPFJZTVAF-QGZVFWFLSA-N	299.370	4.034	0	40	CIAB	
CCSCc1cccc(NCc2cscn2)c1	89275291	VYZCQUCJBNNCHO-UHFFFAOYSA-N	264.419	4.008	0	40	CIAB	
FC(F)(F)c1cccc2c1[C@H]1C=C(Br)[C@H]2O1	100645198	NYFKHWIYOJGVDJ-SCZZXKLOSA-N	291.066	4.110	0	40	CIAB	
CC(C)=C1[C@@H]2C=C[C@@H]1c1c(F)c(F)c(F)c(F)c12	101049870	FHRIMWQEFOFJRH-BQBZGAKWSA-N	254.226	4.330	0	40	CIAB	
C[C@@H](NC(=S)Nc1cccc(F)c1)c1ccc(F)cc1	225472165	BIOZPLYQMZSQMO-SNVBAGLBSA-N	292.354	4.012	0	40	CIAB	
CCSc1nc(-c2ccccc2)cc(C(F)(F)F)n1	409118012	MNOJEJBUAOEMLH-UHFFFAOYSA-N	284.306	4.274	0	40	CIAB	
O=C(c1ccc(OC(F)(F)F)c(F)c1)C1CCCCC1	575360522	JCVOHGPYRTXWJQ-UHFFFAOYSA-N	290.256	4.487	0	40	CIAB	
CCCN(CCC)C(=O)c1ccc(Cl)c(Cl)c1	288808	KMCVZKSZGSKNEF-UHFFFAOYSA-N	274.191	4.256	0	40	CIAB	
Cc1cc(C)c2c(c1)-c1cc(C)nn1[C@H](c1ccco1)N2	818046	AENQDXJOFNAHPA-QGZVFWFLSA-N	279.343	4.041	0	40	CIAB	
CCCCCCOc1ccccc1-c1csnn1	2179673	XJNJRDHZPUBLMJ-UHFFFAOYSA-N	262.378	4.164	0	40	CIAB	
c1ccc(-c2nnc(C3CC3)nc2-c2ccccc2)cc1	3418879	RAVWRAYBOGJXNA-UHFFFAOYSA-N	273.339	4.083	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)CCC1CCCC1	5466971	VGMJJTBLHMRCLX-CQSZACIVSA-N	253.430	4.289	0	40	CIAB	
C[C@H]1C[C@H]1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1	7723713	AIBUKASVROXORP-GZMMTYOYSA-N	292.791	4.058	0	40	CIAB	
O=C(c1cc2ccccc2o1)c1cc2ccccc2o1	8048290	ZLYFWIZGRHGKMM-UHFFFAOYSA-N	262.264	4.410	0	40	CIAB	biogenic,in-vivo
Cc1cccc(C2(C(=O)Nc3ccccc3)CCC2)c1	13006174	KIDGQXKKONXLRO-UHFFFAOYSA-N	265.356	4.055	0	40	CIAB	
CC(C)c1nc2cc(NC(=O)C3CCCCC3)ccc2[nH]1	13114056	INDGPRGJALJXTJ-UHFFFAOYSA-N	285.391	4.205	0	40	CIAB	
C[C@H](NC(=O)NC(C)(C)C)c1ccc(Cl)cc1Cl	13329869	FUOPTHVTOBAUMB-QMMMGPOBSA-N	289.206	4.152	0	40	CIAB	
Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(C)c(C)c2)c1	13710204	PBWWZEVPSIHKDB-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
Cc1cc(F)ccc1NC(=S)Nc1cccc(F)c1	13937295	JQIFCGPIEAHAGK-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1C(=O)c1ccc(C(C)(C)C)cc1	13955290	KLFTXSUSGHSWTQ-OKILXGFUSA-N	273.420	4.387	0	40	CIAB	
Cc1cccc(C(=O)Nc2cccc3cccnc23)c1C	14517713	WQUGAUPVPGHJPU-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1	15411821	PIKMQWWJKHDKQP-UHFFFAOYSA-N	278.355	4.345	0	40	CIAB	
COc1cccc(-c2cccc(C(F)(F)F)c2)c1	15441389	GEFKKPVLPNVXQE-UHFFFAOYSA-N	252.235	4.381	0	40	CIAB	
CC[n+]1ccc(/C=C/c2c(Cl)cccc2Cl)cc1	16980704	ZQLZPQSDPYUPLW-VOTSOKGWSA-N	279.190	4.471	0	40	CIAB	
Fc1cc(F)cc(Nc2nc3ccccc3s2)c1	20586234	FLHSXGDCGIZHFI-UHFFFAOYSA-N	262.284	4.318	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2occc2C)c(Cl)c1	25319723	XYMQRHMNCSBSFL-UHFFFAOYSA-N	263.724	4.111	0	40	CIAB	
CCCc1sc(C(=O)Nc2ccccc2O)cc1CC	32719885	XWQBRCRIAGSVQS-UHFFFAOYSA-N	289.400	4.221	0	40	CIAB	
CC(C)(CNCc1cc(F)ccc1F)c1ccccc1	37897500	TVPMFEOQEXTGHM-UHFFFAOYSA-N	275.342	4.032	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)Nc2cccc(C)c2C)o1	40095312	SUQHBDOSIYWDJQ-ZDUSSCGKSA-N	272.348	4.088	0	40	CIAB	
CC(C)c1[nH]nc(N)c1-c1ccc(Cl)c(Cl)c1	41391114	MDHNAHZCMGZQBH-UHFFFAOYSA-N	270.163	4.089	0	40	CIAB	
Cc1nc(Oc2ccccc2)ccc1[C@H](N)c1ccccc1	72224207	RMBWYAYWOQQRLS-LJQANCHMSA-N	290.366	4.230	0	40	CIAB	
COc1cccc(-c2cc(Cl)nc(-c3ccccc3)n2)c1	78401158	HXOHTALRJUISDI-UHFFFAOYSA-N	296.757	4.473	0	40	CIAB	
CC(=O)c1csc(-c2ccccc2C(F)(F)F)n1	80834440	VYNNOPXDNGBREV-UHFFFAOYSA-N	271.263	4.032	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)/C=C\c1ccccc1)C2	105003674	ACTRLDZRLKIJEH-KJKNLPPASA-N	284.399	4.458	0	40	CIAB	
C[C@@H](Nc1cnn(C(C)(C)C)c1)c1ncc(C(C)(C)C)o1	186270020	HVIMHHKRJZYBFD-LLVKDONJSA-N	290.411	4.097	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2cccc(C)c2C)cc1C	224391660	HSSJUBOWQGHIFF-UHFFFAOYSA-N	281.399	4.492	0	40	CIAB	
O=c1oc2ccccc2cc1-c1ccccc1Cl	58070	DOJRAGZSWYBHIE-UHFFFAOYSA-N	256.688	4.113	0	40	CIAB	biogenic,in-vitro
Cc1ccc(C)c(-c2csc(-c3ccncc3)n2)c1	285852	LBLZVWMBUGBEGX-UHFFFAOYSA-N	266.369	4.489	0	40	CIAB	
C[C@H](O)c1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1	383827	ZEHSUMYPBHOHLQ-ZDUSSCGKSA-N	297.398	4.290	0	40	CIAB	
CC[C@@H](C(=O)Nc1cccc(Cl)c1)c1ccccc1	482835	NQFDVXRSWKQTFQ-OAHLLOKOSA-N	273.763	4.472	0	40	CIAB	
S=c1nc(-c2ccccc2)n2c(n1)sc1ccccc12	554147	MLFWFJGMGAGUEF-UHFFFAOYSA-N	295.392	4.340	0	40	CIAB	
COc1ccc(CNc2ccc(F)c(Cl)c2)cc1OC	571387	SWORHJLUCJUFIT-UHFFFAOYSA-N	295.741	4.108	0	40	CIAB	
COc1ccc(NCc2c(F)cccc2Cl)cc1	575246	OXFSKYYFOMIZFU-UHFFFAOYSA-N	265.715	4.100	0	40	CIAB	
CC1CCC2(CC1)SCC(=O)N2c1ccc(Cl)cc1	2487795	HNCOXUYOJWQZMV-UHFFFAOYSA-N	295.835	4.326	0	40	CIAB	
O=C(O[C@H]1CCCCC1=O)c1ccc(-c2ccccc2)cc1	2634684	UUCXWDTUGDAFQW-SFHVURJKSA-N	294.350	4.022	0	40	CIAB	
c1csc(-c2nc(N3CCCCC3)c3ccccc3n2)c1	3362412	KMFCMPVGBCIHEP-UHFFFAOYSA-N	295.411	4.349	0	40	CIAB	
Oc1ccc(/C=C/c2nc3ccccc3s2)cc1	3864757	WJUPCLKTBZSLIH-JXMROGBWSA-N	253.326	4.172	0	40	CIAB	
CC(C)(C)c1cc(CSC(=N)N)cc(C(C)(C)C)c1O	4827837	KSIBSGILLHMZFN-UHFFFAOYSA-N	294.464	4.114	0	40	CIAB	
CCC[C@@H]1O[C@@H](/C=C/c2ccccc2)OC[C@H]1CC	5561167	CKJHSDVFBVXZQX-OAEJALACSA-N	260.377	4.268	0	40	CIAB	
Cc1nc(NC(=O)c2ccc(C(C)(C)C)cc2)sc1C	6255107	SZTJXJULRUWPHE-UHFFFAOYSA-N	288.416	4.310	0	40	CIAB	
C[C@H](NC(=O)c1ccc(F)cc1F)c1ccc(Cl)cc1	6343213	NQLFIISAJNJZQU-VIFPVBQESA-N	295.716	4.109	0	40	CIAB	
Cc1cc(C(=O)N2CCCSc3ccccc32)c(C)o1	7780542	HFNDLDBKKPKKJX-UHFFFAOYSA-N	287.384	4.039	0	40	CIAB	
COc1ccc2oc(-c3cccc(Cl)c3)nc2c1	8488026	SHNFEPKKRSJLKR-UHFFFAOYSA-N	259.692	4.157	0	40	CIAB	
CCC[C@H](O)c1nc2ccccc2n1Cc1ccccc1F	11692503	CSYSWSLMGGUSFB-KRWDZBQOSA-N	298.361	4.057	0	40	CIAB	
C[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccccc1	12903923	IHTOUKQSQHZXMP-AWEZNQCLSA-N	279.383	4.056	0	40	CIAB	
Cc1ccc(C(=S)NCc2ccccc2Cl)cc1	13547335	QEYBMTLVOHJHFP-UHFFFAOYSA-N	275.804	4.114	0	40	CIAB	
FC(F)(F)c1cc(Br)nc2ccccc12	16159919	ZKANUNDNTIXZFJ-UHFFFAOYSA-N	276.055	4.016	0	40	CIAB	
O=C(/C=C/c1ccccc1)N1CCCSc2ccccc21	23228267	PQFYYQVEADMVGN-VAWYXSNFSA-N	295.407	4.229	0	40	CIAB	
CSc1cc(-c2ccccc2)nn1-c1ccc(F)cc1	26897124	WVKXVQHSTYRTPP-UHFFFAOYSA-N	284.359	4.400	0	40	CIAB	
Cc1ccc(NC(=O)c2c(C)noc2-c2ccccc2)cc1	35671364	UEGWBNFLZCFHGN-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
CCc1ccc(CNC(=O)c2ccc(Cl)cc2F)s1	36390752	GSKIGPDMFSWZRC-UHFFFAOYSA-N	297.782	4.033	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=O)N[C@@H](C)c1ccccc1C	36398474	FJWUMUXCMCINBG-HOTGVXAUSA-N	296.414	4.425	0	40	CIAB	
CCc1c(OC)cc(/C=C/c2ccccc2)cc1OC	38921176	GCLIEKXKCFWRKF-ZHACJKMWSA-N	268.356	4.437	0	40	CIAB	
CCCc1ccc(C(=O)c2cnc3ccccc3c2)cc1	45028951	CYEPYLJRXIVXEL-UHFFFAOYSA-N	275.351	4.418	0	40	CIAB	
CC[C@@H](C(=O)c1ccc(OC)cc1)C1CCC(OC)CC1	68563639	GCZILQDAFLBKKH-PUJMQQBBSA-N	290.403	4.109	0	40	CIAB	
CN(c1cccc(C(F)(F)F)c1)C1CCCCC1	71711218	XECYYMWNVPKYIE-UHFFFAOYSA-N	257.299	4.474	0	40	CIAB	
Nc1nc(-c2cccc(F)c2)cc(-c2cccc(Cl)c2)n1	71977600	IADXTDUCEWAKCU-UHFFFAOYSA-N	299.736	4.185	0	40	CIAB	
CCCCN1CCC[C@H]1c1ccc(SCC)nc1	72217127	LDAYKBOQTIPANG-AWEZNQCLSA-N	264.438	4.131	0	40	CIAB	
O=C(O)c1ccccc1Oc1ccc(OC(F)(F)F)cc1	75914684	WWIAFRQXYFNAQU-UHFFFAOYSA-N	298.216	4.076	0	40	CIAB	
Clc1cccc(Cl)c1SC[C@H]1CCCCN1	83308932	FBRUBIJXXVADMG-SECBINFHSA-N	276.232	4.228	0	40	CIAB	
Cc1cc(C(=O)c2cccc(F)c2Cl)ccc1F	89064297	NQUZWBLBPNXXIY-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
O=C(O)C1=C(C(=O)c2ccc(Cl)c(Cl)c2)CCCC1	95634166	NLUQZMCFJZGEMK-UHFFFAOYSA-N	299.153	4.131	0	40	CIAB	
Cc1cc(C)cc(C(=O)CC2(CC(=O)O)CCCCC2)c1	95634262	JHHCQYOAFZDPJR-UHFFFAOYSA-N	288.387	4.301	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)c1cc(Cl)ccc1F	95916320	JHNBBWVPQRJYMD-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
CSc1cccc(C(=O)c2ccc(F)cc2Cl)c1	95917201	JJRZBERXUNTPLH-UHFFFAOYSA-N	280.751	4.432	0	40	CIAB	
OC1=C2Sc3ccc(Cl)cc3N=C2CCC1	100647699	MPSWDBQBJHRJGB-UHFFFAOYSA-N	251.738	4.472	0	40	CIAB	
CC[C@@H](NC(=O)Cc1ccccc1Cl)c1ccccc1	139109786	UUHPKSDJWKLMBK-MRXNPFEDSA-N	287.790	4.150	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)CCC2	223147815	SIXIBLZLGIIYNV-GFCCVEGCSA-N	299.801	4.320	0	40	CIAB	
CC[C@H](NC(=O)c1ccccc1C)c1ccc(OC)c(C)c1	225250394	SXOOJNCEYQNQFT-KRWDZBQOSA-N	297.398	4.193	0	40	CIAB	
Clc1cccc(-n2cccc2)c1N1CCCCC1	226245964	ZXOSLCULTALATA-UHFFFAOYSA-N	260.768	4.121	0	40	CIAB	
N=C(O)c1cn(CC2CCCCCC2)nc1-c1ccccc1	329729799	CZZANRLRKQTMPO-UHFFFAOYSA-N	297.402	4.404	0	40	CIAB	
CCc1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1	484065	QDYJTJVGMVWCRC-UHFFFAOYSA-N	298.367	4.218	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1cc(C)cc(C)c1	505919	QRHHAYBTYGUQCD-UHFFFAOYSA-N	267.372	4.427	0	40	CIAB	
CSc1ccccc1-c1nnc(-c2cccc(C)c2)o1	1397828	OAMSQROKPHGGNA-UHFFFAOYSA-N	282.368	4.434	0	40	CIAB	
O=C(c1ccc(Br)cc1F)C1CCCCC1	2514421	QSWUMAHHKQNSGY-UHFFFAOYSA-N	285.156	4.351	0	40	CIAB	
CCC(C)(C)NC(=O)COc1ccc(-c2ccccc2)cc1	2653981	FBJGAXHAPVUTCI-UHFFFAOYSA-N	297.398	4.037	0	40	CIAB	
CCCCCC[C@@H](C)NC(=O)c1cccc(Cl)c1	4690418	YHDGCZVACKCTPZ-GFCCVEGCSA-N	267.800	4.429	0	40	CIAB	
O=C(Nc1ccc(C2CC2)cc1)c1ccccc1Cl	4770867	YHGUEEQRRLZKKD-UHFFFAOYSA-N	271.747	4.470	0	40	CIAB	
CCOc1ncccc1C(=O)Nc1c(C)cccc1C(C)C	6084259	OGNFALCBOLMCDP-UHFFFAOYSA-N	298.386	4.164	0	40	CIAB	
Cc1cc(C(=O)Nc2cc(Cl)ccc2F)c(C)s1	9501562	KVWIWWGMICZKAU-UHFFFAOYSA-N	283.755	4.410	0	40	CIAB	
CC(C)C[C@@H]1C[C@@H]2[C@H](O1)c1ccccc1OC2(C)C	12382189	SAYNSLVBCCNEBK-XNRPHZJLSA-N	260.377	4.350	0	40	CIAB	biogenic
CC[C@@H]1c2ccsc2CCN1C(=O)/C=C/c1ccccc1	12985072	WZJXSTQRMVSJMV-ROJDOSBLSA-N	297.423	4.297	0	40	CIAB	
Cc1cc2n(n1)[C@@H](c1ccccc1Cl)Nc1ccccc1-2	13132424	VOSCGFYSRVRRKS-KRWDZBQOSA-N	295.773	4.484	0	40	CIAB	
Cc1ccc(NC(=O)/C=C/c2ccc([C@@H]3C[C@@H]3C)o2)cc1	16705418	HWIDEPUICUDPFG-FSEJROPFSA-N	281.355	4.363	0	40	CIAB	
CCOc1ccccc1/C=C1\C(=O)Nc2cc(Cl)ccc21	33418244	NHOPFEUJNMEIOB-ZROIWOOFSA-N	299.757	4.231	0	40	CIAB	
CC(C)=C[C@H]1[C@H](C(=O)Nc2cccc3cccnc23)C1(C)C	37124511	LKUAKUFEXCQQJN-GOEBONIOSA-N	294.398	4.412	0	40	CIAB	
Fc1cccc(-c2nc(COc3ccccc3F)co2)c1	40071062	FWUVYASTKWECLO-UHFFFAOYSA-N	287.265	4.199	0	40	CIAB	
Clc1ccccc1[C@@H]1CCCN1CCc1ccncc1	40153671	YPFUYYZYOXYRPT-KRWDZBQOSA-N	286.806	4.115	0	40	CIAB	
CC(C)(C)c1cc(Cl)ccc1OC[C@H]1CCCNC1	42775332	TXVNLTPROWASBB-LBPRGKRZSA-N	281.827	4.016	0	40	CIAB	
c1ccc2c(Nc3ccc4c(c3)OCCO4)cccc2c1	44075609	WFXOBCJXPSQWNH-UHFFFAOYSA-N	277.323	4.355	0	40	CIAB	
Cc1ccc(C)c(CC(=O)Nc2ccccc2Cl)c1	44850181	YVBCWFLRMFVWKN-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CCCCCc1ccc(C(=O)c2ccc(C)cn2)cc1	45028557	FLZQWDGMUOXDBC-UHFFFAOYSA-N	267.372	4.354	0	40	CIAB	
Cc1cccc(C(=O)N(C)[C@@H](C)c2cccc(Cl)c2)c1	71862092	PALAEOVDFLESGC-ZDUSSCGKSA-N	287.790	4.482	0	40	CIAB	
CCCN1CCC[C@H]1c1ccc(Oc2ccccc2)nc1	72212141	WDXWWAITGXGHMT-KRWDZBQOSA-N	282.387	4.421	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1ccc(N2CCCC2)nc1	72215946	MIFPATWHHGVZIT-QGZVFWFLSA-N	287.451	4.009	0	40	CIAB	
CCCCN1CCC[C@@H]1c1ccc(N2CCCCC2)nc1	72216047	IHFADALXACMOCC-QGZVFWFLSA-N	287.451	4.009	0	40	CIAB	
Cc1cc(Oc2ccccc2)ncc1[C@@H](O)c1ccccc1	72223159	SJJSTNIFPVNOGX-IBGZPJMESA-N	291.350	4.264	0	40	CIAB	
Cc1ccc(CCCNC(=O)c2cc3ccccc3o2)cc1	219946026	BAASYWQCPHPZQU-UHFFFAOYSA-N	293.366	4.104	0	40	CIAB	
Cc1ccc(Cn2c(C)cc(CNCC(C)C)c2C)cc1	223663511	HGWPYFSVKZXDOF-UHFFFAOYSA-N	284.447	4.207	0	40	CIAB	
CN[C@H]1CC[C@H](Cc2ccc(C(F)(F)F)cc2)CC1	257320007	VUYKJEPFDLVLFR-MQMHXKEQSA-N	271.326	4.026	0	40	CIAB	
COc1ccc(-c2csc3ncnc(Cl)c23)cc1	97776	MZBKUNFWNKYKSK-UHFFFAOYSA-N	276.748	4.020	0	40	CIAB	
CCOC(=O)c1sc2cc(CC)ccc2c1Cl	355086	CXPAIIZCNKRBDY-UHFFFAOYSA-N	268.765	4.294	0	40	CIAB	
O=c1cc(-c2ccccc2F)oc2ccc(Cl)cc12	521892	QCSFXCHHKYXLHE-UHFFFAOYSA-N	274.678	4.253	0	40	CIAB	biogenic
Cc1ccccc1CSCc1nc2ccccc2[nH]1	559873	KIUBOTVFTXCRLM-UHFFFAOYSA-N	268.385	4.305	0	40	CIAB	
O=C(Nc1ccc(F)cc1)c1cc(Cl)sc1Cl	4173485	VAAGSWDYSJGJAS-UHFFFAOYSA-N	290.146	4.446	0	40	CIAB	
Clc1nc(Cl)c(Cc2ccccc2)c(Cl)n1	4921626	DUUCYJQQRKIAKM-UHFFFAOYSA-N	273.550	4.028	0	40	CIAB	
COC1=CCC2=C(C1)[C@]1(C)CCC[C@](C)(CO)[C@H]1CC2	5104821	HZISAJKZLQVPKZ-KURKYZTESA-N	276.420	4.206	0	40	CIAB	
CCOC(=O)[C@@H](CC)Oc1cccc2c1oc1ccccc12	5573041	DGPPKXOTNPWVSK-CQSZACIVSA-N	298.338	4.307	0	40	CIAB	
CC[C@H](C)N(C(=O)[C@@H]1C[C@@H]1c1ccccc1)[C@@H](C)CC	6120157	ABQNAAQLVWCJSU-XJNFMUPTSA-N	273.420	4.216	0	40	CIAB	
Clc1ccc(CCNCc2ccc3[nH]ccc3c2)cc1	15424183	DSWIOEGXNYCDAZ-UHFFFAOYSA-N	284.790	4.154	0	40	CIAB	
Cc1cccc(CSCC(=O)Nc2ccc(C)cc2C)c1	16031312	DRXQHOQKBVMGAN-UHFFFAOYSA-N	299.439	4.484	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccc(C)cc2C)C1(C)C	16467622	YEFIHKSWLGFEPZ-GDBMZVCRSA-N	271.404	4.480	0	40	CIAB	
Cc1c(-c2ccccc2)cc2n(C)c3ccccc3n12	16756833	XKDLAUJDIZMOKJ-UHFFFAOYSA-N	260.340	4.406	0	40	CIAB	
COc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1F	18114278	KGCJJFUIDJXTSR-UHFFFAOYSA-N	287.334	4.012	0	40	CIAB	
Nc1cc(-c2ccccc2)nc2ccc(Br)cc12	19721336	NMXLJOMBCSCYDH-UHFFFAOYSA-N	299.171	4.247	0	40	CIAB	
CCc1ccc(NC(=O)N[C@H](C)c2ccc(F)cc2)cc1	20538126	WULRQEFDWCUQGF-GFCCVEGCSA-N	286.350	4.271	0	40	CIAB	
CC(C)(C)CCN[C@H]1CCCC[C@@H]1NCCC(C)(C)C	39315126	QMXBPISHDZOHRJ-HOTGVXAUSA-N	282.516	4.349	0	40	CIAB	
CCCCCOc1ccc(C(OCC)OCC)cc1	43503280	CUYBIBFMRMABGN-UHFFFAOYSA-N	266.381	4.327	0	40	CIAB	
Cc1cccc(O[C@H](C)c2nc3ccc(C)cc3[nH]2)c1	76555500	UNOLJTNOVMZUSL-CYBMUJFWSA-N	266.344	4.320	0	40	CIAB	
Cc1cc(C)c(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c(C)c1	102445286	HXAGDODOYOIHOT-JYJNAYRXSA-N	271.404	4.377	0	40	CIAB	
Cc1ccc(C(C)C)cc1OC(=O)c1ccccc1	363528	RJHHOBBLJXRSDO-UHFFFAOYSA-N	254.329	4.338	0	40	CIAB	
NCCSc1nc(-c2ccccc2)c(-c2ccccc2)o1	1565052	DNITTWSXYHDGKU-UHFFFAOYSA-N	296.395	4.059	0	40	CIAB	in-vitro
CC(=O)N1c2ccccc2C(C)(C)[C@H]2CC[C@H](C)C[C@H]21	4024600	BNLNIDMXFUKQJC-YLQAJVPDSA-N	271.404	4.136	0	40	CIAB	biogenic
CCc1ccc(NC(=O)[C@@H]2[C@H]3CCCCC=C[C@@H]32)cc1	4664582	OYVUSKSAVUXUAZ-ULQDDVLXSA-N	269.388	4.180	0	40	CIAB	
O=c1oc2ccccc2cc1Sc1nc2ccccc2o1	4704604	KEJYALHRMGORPL-UHFFFAOYSA-N	295.319	4.085	0	40	CIAB	
CC(C)CC[C@H](CC(=O)N[C@H]1CCOC(C)(C)C1)C(C)C	12296623	KALBIOVQHQVRED-CVEARBPZSA-N	297.483	4.159	0	40	CIAB	biogenic
CC[C@H](Oc1cccc2ccccc12)C(=O)NCCC(C)C	20042157	ANGPSMJVSRRYPR-KRWDZBQOSA-N	299.414	4.160	0	40	CIAB	
Cc1ccc(F)c(Nc2nc3ccccc3s2)c1	20305713	YEVXMYGBVHVIJZ-UHFFFAOYSA-N	258.321	4.487	0	40	CIAB	
Cc1noc(C)c1COc1ccccc1C(C)(C)C	24548246	YBSLSCQCRYHHRU-UHFFFAOYSA-N	259.349	4.168	0	40	CIAB	
CCOc1cccc(CNc2ccc(CC)cc2)c1	32108616	YGPHZYVLDYHFRM-UHFFFAOYSA-N	255.361	4.260	0	40	CIAB	
COCSc1ncnc2sc(-c3ccccc3)cc12	32945187	SRPAOXFCGTZEJP-UHFFFAOYSA-N	288.397	4.054	0	40	CIAB	
COC(=O)[C@]1(C)CC[C@H](/C=C\c2ccccc2)C1(C)C	36019076	KIBWOROPKSAZGE-MLUDQORTSA-N	272.388	4.315	0	40	CIAB	
CC(C)(C)OC(=O)N1CCC(Sc2ccccc2)CC1	39046217	NFTZBSOZGOAIBX-UHFFFAOYSA-N	293.432	4.178	0	40	CIAB	
Cc1cc(C(=O)N2c3ccccc3C[C@@H]2C)c(C)n1C(C)C	40159831	QPLOCGIXXFTCJS-ZDUSSCGKSA-N	296.414	4.277	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)c1[nH]nc(-c3ccccc3)c12	40174049	DDZXRIWFNGLHBP-YVEFUNNKSA-N	252.361	4.252	0	40	CIAB	
O[C@H](c1ccccc1Cl)c1ccccc1Br	43560677	JCBSVVRNKREYNY-ZDUSSCGKSA-N	297.579	4.184	0	40	CIAB	
C[C@@H](NC(=O)NC1CCCCC1)c1cccc(Cl)c1	48342929	DAMLBQVFCMOZNH-LLVKDONJSA-N	280.799	4.033	0	40	CIAB	
Cc1cc(C(=O)c2ccc(F)cc2Cl)ccc1F	61845495	IKWMKUPZAVDUQP-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Cc1csc2ncnc(-c3cccc4[nH]ccc34)c12	67982471	DCUZPTYTLVFYDW-UHFFFAOYSA-N	265.341	4.148	0	40	CIAB	
CCCN1CCC[C@@H]1c1cccnc1NC1CCCCC1	72214019	LEGBOQHAXNJJNU-QGZVFWFLSA-N	287.451	4.373	0	40	CIAB	
Cc1ccc(C)c(NCc2nccn2Cc2ccccc2)c1	75093227	GDMQFNQTQJZLAS-UHFFFAOYSA-N	291.398	4.160	0	40	CIAB	
C[C@]12CC3CC(C(=O)NC4CCCC4)(C1)C[C@](C)(C3)C2	101458026	PBGAHPPNRPOQIH-KJFXSAIASA-N	275.436	4.042	0	40	CIAB	
CCc1ccccc1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	103360211	ZPVHZTNYVLRJTQ-QEJZJMRPSA-N	257.377	4.014	0	40	CIAB	
O=C(c1ccc(Br)c(Cl)c1)C1CCC1	122175904	LBKVUUDBAKOYPZ-UHFFFAOYSA-N	273.557	4.085	0	40	CIAB	
CC(C)c1cc(Br)c2c(c1)C(C)(C)CC(=O)N2	196943863	CBMFWRRRJVVCAB-UHFFFAOYSA-N	296.208	4.192	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(OC)c(C)c1)c1ccccc1C	223183679	GVOWKHURRCXAFA-QGZVFWFLSA-N	297.398	4.193	0	40	CIAB	
C[C@H](O)c1ccc(NC(=O)c2cccc3ccccc23)cc1	226272765	LSWGWOJMFYROIE-ZDUSSCGKSA-N	291.350	4.145	0	40	CIAB	
CCC[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(O)ccc1OC2(C)C	257234614	GUIXMTFJBMKXIT-XPKDYRNWSA-N	276.376	4.200	0	40	CIAB	
CC(C)CCn1c(C(=O)O)cc2c(Cl)cccc21	585267448	OVLWULHVZGLGTI-UHFFFAOYSA-N	265.740	4.039	0	40	CIAB	
CC(C)C[C@H](N)C1(c2ccccc2Br)CCC1	1772714956	KWQGWLVVDNVZNT-AWEZNQCLSA-N	296.252	4.244	0	40	CIAB	
CCn1c(SCc2ccc(Cl)cc2)nnc1C(C)C	410469	YGWSLEAIQITYRZ-UHFFFAOYSA-N	295.839	4.367	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2c(C)cccc2C)c1	514783	KXBIREYFWRLGJP-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
Cc1nn2cc(-c3ccc(Cl)cc3)cnc2c1Cl	1386194	XBMJOFSVUYIOTO-UHFFFAOYSA-N	278.142	4.012	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](COC(=O)c2ccccc2)C1(C)C	1663795	RODHYXMEDSEMEX-CABCVRRESA-N	258.361	4.082	0	40	CIAB	
Clc1cccc(Nc2ncnc3sccc23)c1	3332559	WKUSRXUEHXLVPW-UHFFFAOYSA-N	261.737	4.088	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc(C)o2)c(Cl)c1	3456052	LNBYBEKUNHBOTE-UHFFFAOYSA-N	263.724	4.111	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2C)o1	3553841	DWGFRXALIUEUCY-SOFGYWHQSA-N	275.735	4.202	0	40	CIAB	
CCC[C@@H]1O[C@](C)(Cc2ccccc2)OC[C@@H]1CC	4410815	JFPREIHRWYECEH-YESZJQIVSA-N	262.393	4.187	0	40	CIAB	
CCc1ccc(NC(=O)NCc2cccc(Cl)c2)cc1	8086273	MLVRTEWURSEPCR-UHFFFAOYSA-N	288.778	4.224	0	40	CIAB	
Cc1nn(C)c(Nc2cccc(Cl)c2Cl)c1Cl	8980331	CMHZFODERPTECH-UHFFFAOYSA-N	290.581	4.432	0	40	CIAB	
Cc1cccc2cc(-c3nc4ccccc4s3)c(=O)oc12	9189669	DZIKOWNKVWWRES-UHFFFAOYSA-N	293.347	4.378	0	40	CIAB	
CSc1ccccc1C(=O)NCCCc1ccc(C)cc1	13671170	MPOFXYNJPPQXII-UHFFFAOYSA-N	299.439	4.080	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cccc(C)c2)cc1	13788549	UJAJUNVPILWXIV-UHFFFAOYSA-N	256.374	4.112	0	40	CIAB	
Clc1ccccc1CNCc1ccc2[nH]ccc2c1	15424176	DEOAUASYXJNBSG-UHFFFAOYSA-N	270.763	4.111	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)c(O)c1	15922969	HZIOORBLAOLULL-UHFFFAOYSA-N	296.153	4.260	0	40	CIAB	
Cc1ccc(C)c(OC(=O)/C=C/c2cccc(F)c2)c1C	16035399	MCNAWZMJVUKNKX-MDZDMXLPSA-N	284.330	4.370	0	40	CIAB	
S=C(Nc1cccc2ccccc12)N[C@@H]1C[C@H]2CC[C@@H]1C2	16212342	OMWWVGUBVWLNCY-DXCKQFNASA-N	296.439	4.315	0	40	CIAB	
O=C(O)c1cc(-c2ccc(C3CCCCC3)cc2)on1	36174689	DGEUEHRKEWYSKO-UHFFFAOYSA-N	271.316	4.088	0	40	CIAB	
CC(C)c1cn2cc(C(F)(F)F)cc(Cl)c2n1	41104781	PVDKWRJWASOAFM-UHFFFAOYSA-N	262.662	4.130	0	40	CIAB	
Cc1cccc(C)c1NC(=O)N[C@H](C)CCc1ccccc1	43358463	REKVDRSOTHELJN-MRXNPFEDSA-N	296.414	4.446	0	40	CIAB	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)CCC[C@]12O	43722408	ZWQVJUXPAQQVEQ-LFDJNIOPSA-N	288.431	4.023	0	40	CIAB	
CC(=O)O[C@]1(C)CC[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@@H]3C	100779388	HQKQRXZEXPXXIG-LJWYFPFNSA-N	264.409	4.181	0	40	CIAB	endogenous,in-man
CCOc1ccc(Cl)cc1C(=O)Nc1ccc(C)cc1	143764318	SBYHCSHNFCBQAZ-UHFFFAOYSA-N	289.762	4.299	0	40	CIAB	
C[C@H]1CC(C)(C)N(Cc2ccc(C(=O)O)o2)c2ccccc21	223232704	KNJCGHPBSLDVFS-LBPRGKRZSA-N	299.370	4.270	0	40	CIAB	
Fc1ccccc1-c1csc(N2Cc3ccccc3C2)n1	514950121	DFTRCHOIQKUFKN-UHFFFAOYSA-N	296.370	4.469	0	40	CIAB	
CCc1c(C)c2cc3c4c(oc3cc2oc1=O)CCCC4	489645	KPECXHAWUBKYAT-UHFFFAOYSA-N	282.339	4.289	0	40	CIAB	biogenic
CC(=O)c1ccc([C@H]2C[C@@H]2c2ccc(C(C)=O)cc2)cc1	1556139	NPJAVQIKKFJGLQ-RTBURBONSA-N	278.351	4.363	0	40	CIAB	
CCCCOc1cc(CN2CCCCC2)cc(C(C)=O)c1	1823980	QSSPDSQXEDDSLZ-UHFFFAOYSA-N	289.419	4.054	0	40	CIAB	
O=C(O)/C=C/c1ccccc1OCc1ccc(Cl)cc1	2140855	QCWWSUVIYPJUBD-JXMROGBWSA-N	288.730	4.017	0	40	CIAB	
CCCCCC(=O)CC(=O)c1ccc(Br)cc1	4113917	GBIAGYMEOOTOCD-UHFFFAOYSA-N	297.192	4.171	0	40	CIAB	
O=C(CSc1cccs1)c1ccc(Cl)cc1	4619234	GEGFXRQGAGELTC-UHFFFAOYSA-N	268.790	4.377	0	40	CIAB	
Cc1ccc(-c2cnn3c(S)cc(C(C)(C)C)nc23)cc1	5348715	ROKWMOMIUSQPTJ-UHFFFAOYSA-N	297.427	4.291	0	40	CIAB	
Cc1ccc(C(=O)NC2CCCCCCC2)cc1C	5618087	PYVUDPXQVVLFCC-UHFFFAOYSA-N	259.393	4.146	0	40	CIAB	
C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1)c1cccs1	6220448	RBWLIAPWQFYVEG-LAHYYIKRSA-N	291.803	4.292	0	40	CIAB	
Clc1ccc(C[n+]2ccc3ccccc3c2)c(Cl)c1	6671079	GANAECWBPKGPIW-UHFFFAOYSA-N	289.185	4.482	0	40	CIAB	
CCC[C@@H](C)C(=O)Nc1nc2ccc(OCC)cc2s1	6779185	ZHMMCHNMUAUMPO-SNVBAGLBSA-N	292.404	4.070	0	40	CIAB	
Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2cccc(C)c2C)c1	8479684	GXRQYQCBNVCBNA-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
Cc1cc(C)cc(OCCC(=O)Nc2c(C)cccc2C)c1	11637548	OTVAEPGXFGLTPC-UHFFFAOYSA-N	297.398	4.328	0	40	CIAB	
CC(=O)N1CCO[C@@]1(C)[C@@H]1CC=C(CCC=C(C)C)CC1	12296178	JPZZOYNSEBWLKQ-MSOLQXFVSA-N	291.435	4.054	0	40	CIAB	biogenic
CCCCOc1cccc(C(=O)Nc2ccc(N)cc2C)c1	19736417	VVLOGUDFPSGAIX-UHFFFAOYSA-N	298.386	4.008	0	40	CIAB	
COc1cc2ccccc2cc1C(=O)N(C)C1CCCCC1	20451149	SLTCMEPOLKSOJH-UHFFFAOYSA-N	297.398	4.253	0	40	CIAB	
O=C(Nc1ccc(Cl)c(Cl)c1)c1ccsc1	22390756	GKCPOBNJSNOQEH-UHFFFAOYSA-N	272.156	4.307	0	40	CIAB	
Oc1ccc(-c2nc3cc(Cl)ccc3n2C2CC2)cc1	37441008	ZCNXMDDLFLTCME-UHFFFAOYSA-N	284.746	4.397	0	40	CIAB	
CC(C)=C1OC(=O)C(C)(C)[C@H]2CCc3ccccc3[C@@H]12	38337870	BVFXCKPZZJKGKB-LSDHHAIUSA-N	270.372	4.210	0	40	CIAB	
CC[C@@H](NC(=O)CCc1ccccc1)c1ccc(C)cc1	38755421	QKOLMKLCRKXLQT-GOSISDBHSA-N	281.399	4.195	0	40	CIAB	
O=C(Nc1ccccc1F)N1CCC[C@@H]1c1ccsc1	40527917	IGEIGPZRIMXHGE-CQSZACIVSA-N	290.363	4.256	0	40	CIAB	
CSc1ccc(NC(=O)NCc2sccc2C)cc1	43855671	BFXHSDYRIQBFJA-UHFFFAOYSA-N	292.429	4.100	0	40	CIAB	
O=C(O)[C@H]1C[C@H]1c1ccc(-c2ccc(C(F)(F)F)cc2)o1	70453083	GKUZUXLOPTUTMJ-MNOVXSKESA-N	296.244	4.154	0	40	CIAB	
CCCCS[C@H](C)C(=O)N[C@@H](C)CCc1ccccc1	71877654	OYGOTMJVUWYJHZ-LSDHHAIUSA-N	293.476	4.046	0	40	CIAB	
Cc1cc(C)c2nc(-c3ccc(Br)o3)[nH]c2c1	85345272	BCCIZMYCDAKGQP-UHFFFAOYSA-N	291.148	4.202	0	40	CIAB	
CC[C@@H](N[C@H](C)c1sccc1C)c1c(C)nn(C)c1C	133744128	LXLKCCKKMQIWDC-TZMCWYRMSA-N	291.464	4.209	0	40	CIAB	
CC[Si](CC)(CC)c1cc(Br)ccc1F	219787459	UZCUXZLPGIEXLG-UHFFFAOYSA-N	289.264	4.304	0	40	CIAB	
CC(C)C[C@@H](NC(=O)Cc1cccs1)c1ccccc1	224485619	MDXTZPKSHLKQLD-MRXNPFEDSA-N	287.428	4.194	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)Cc1ccc(C)cc1C	225115923	FPJREJHSMDNOFN-MRXNPFEDSA-N	275.436	4.179	0	40	CIAB	
CC[C@@H](NC(=S)Nc1cccc(C)n1)c1ccccc1C	225759204	ONVUOAUMXNRFBO-OAHLLOKOSA-N	299.443	4.136	0	40	CIAB	
CCCOc1ccc(NC(=O)C(F)(F)F)c2ccccc12	225782998	KOXGUFVOMLPGTA-UHFFFAOYSA-N	297.276	4.129	0	40	CIAB	
Cc1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1C	44847	ZHANPHACNXLHOJ-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
CC(C)[C@](O)(c1ccccc1)[C@@](O)(c1ccccc1)C(C)C	1724995	JALZIUYMGTXWGF-PMACEKPBSA-N	298.426	4.074	0	40	CIAB	
CC(C)(C)c1cc(N)n(-c2cc(Cl)cc(Cl)c2)n1	2527263	HOGKSMYRQUIFBJ-UHFFFAOYSA-N	284.190	4.059	0	40	CIAB	in-vitro
CCCCC(=O)c1ccc(CCCC)[nH]c1=S	3109192	MEFYCWCHOFTDPW-UHFFFAOYSA-N	251.395	4.460	0	40	CIAB	
C[C@@H]1CCC[C@@H](n2c(=S)[nH]c3ccccc3c2=O)[C@@H]1C	3887537	CVVSRXDHFVSJEK-JTNHKYCSSA-N	288.416	4.056	0	40	CIAB	
CCCCCC(=O)Nc1ccc(Cc2ccncc2)cc1	4044231	ZCYYOQOGYFMPCY-UHFFFAOYSA-N	282.387	4.191	0	40	CIAB	
O=C(c1ccccc1)c1ccc(F)cc1C(F)(F)F	4334561	XZHKIIDUTIPSNS-UHFFFAOYSA-N	268.209	4.076	0	40	CIAB	
Nc1ccccc1[C@H]1O[C@H]2CCCC[C@H]2c2sccc21	6657974	VBTAIIORPJWNIB-UHOFOFEASA-N	285.412	4.476	0	40	CIAB	
Cc1ccccc1Oc1ccc(Br)cc1N	14630966	GJXSQOXCNXRFAV-UHFFFAOYSA-N	278.149	4.132	0	40	CIAB	
COc1ccc([C@H](NC(=O)C2CCCCC2)C(C)C)cc1	19310802	RLSSEFWFBBPLMD-QGZVFWFLSA-N	289.419	4.089	0	40	CIAB	
O=C(NC1CCCCCC1)c1cccc(C(F)(F)F)c1	28210815	FBYGUPVUSOZHIH-UHFFFAOYSA-N	285.309	4.158	0	40	CIAB	
CCN[C@H](CC)c1ccc(OCc2ccccc2)cc1	34822708	DWCBIJVPAYGTLR-GOSISDBHSA-N	269.388	4.326	0	40	CIAB	
COc1ccccc1C(=O)c1ccc(C(C)(C)C)cc1	37354825	AWNFAMZYSSQEKV-UHFFFAOYSA-N	268.356	4.224	0	40	CIAB	
CC(=C/c1ccccc1)/C=C/c1nc(C)c(C(=O)O)s1	72312323	ARXDRZNZILLUSV-OCBXPSTGSA-N	285.368	4.266	0	40	CIAB	
Cc1ccccc1C[S@@](=O)[C@@H](C)c1ccccc1F	78555969	CRNPUHRMEPBXCY-DJJJIMSYSA-N	276.376	4.144	0	40	CIAB	
COc1ccc(C(=O)c2cc(Cl)ccc2C)cc1F	95916577	WRYHIOSRHAWMEW-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1Cl	100450869	IETYQASZVIEFLT-NQBHXWOUSA-N	263.768	4.023	0	40	CIAB	
CCOc1ccc(C(=O)O)cc1CSc1ccccc1	224648306	DEYVSAKKLSYGAE-UHFFFAOYSA-N	288.368	4.076	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)CCc1ccc(F)cc1	225117724	LPUAOZCTIPGXQE-AWEZNQCLSA-N	279.399	4.091	0	40	CIAB	
CCC[C@](C)(OC)C(=O)Nc1ccc(O[C@H](C)CC)cc1	225610209	AASQBGMHKJNMGN-DYVFJYSZSA-N	293.407	4.008	0	40	CIAB	
CCNc1cc(C)c2oc(-c3ccc(OC)cc3)nc2c1	226283664	QSXRSPPFKIUMGS-UHFFFAOYSA-N	282.343	4.244	0	40	CIAB	
Cc1cn(C2CCCC2)nc1NCc1ccc(F)s1	256053290	QWMJRURLIMSBNF-UHFFFAOYSA-N	279.384	4.119	0	40	CIAB	
COc1c(Br)cccc1OCc1ccccc1	307530273	QDCWGSLPVPRBHH-UHFFFAOYSA-N	293.160	4.037	0	40	CIAB	
O=C(O)CSc1c(-c2ccccc2)[nH]c2ccccc12	55226	VCEILAWWSHXJIN-UHFFFAOYSA-N	283.352	4.012	0	40	CIAB	
COc1ccc(NC(=O)Oc2ccc(Cl)cc2C)cc1	1732618	XSYBKDAQGDESHG-UHFFFAOYSA-N	291.734	4.268	0	40	CIAB	
CCCCOc1ccc(C(=O)Nc2ccc(C)cc2)cc1	3067437	WPPPLNVFLUIPPS-UHFFFAOYSA-N	283.371	4.426	0	40	CIAB	
O=C(O)c1ccc(COc2ccc(-c3ccccc3)cc2)o1	3178189	MQHOVUMOBAVZBJ-UHFFFAOYSA-N	294.306	4.224	0	40	CIAB	
O=C(OCc1ccc(Cl)cc1Cl)c1ccc(O)cc1	3318610	XVONVXDUDAXNJL-UHFFFAOYSA-N	297.137	4.056	0	40	CIAB	
Fc1cccc(Cl)c1Cc1noc(-c2cccs2)n1	3583616	IUPKMVDAKNYHQR-UHFFFAOYSA-N	294.738	4.181	0	40	CIAB	
Cc1cccc(C(=O)N(Cc2ccccc2)C(C)C)c1	4010837	HALAOZZIEMLHQL-UHFFFAOYSA-N	267.372	4.046	0	40	CIAB	
C[C@H](Sc1nnc2[nH]c3ccccc3n12)c1ccccc1	4266491	BQMJHXKALFRBAS-NSHDSACASA-N	294.383	4.064	0	40	CIAB	
CCCCCNCc1ccc(-c2ccc([C@H](C)O)cc2)o1	7261326	KTQHSNOTINTUIV-AWEZNQCLSA-N	287.403	4.280	0	40	CIAB	
COc1ccc(CCCC(=O)Nc2cccc(C)c2C)cc1	10777632	SXPCGJOCRNPYRC-UHFFFAOYSA-N	297.398	4.273	0	40	CIAB	
Cc1cccc(NC(=O)C2=Cc3ccccc3OC=C2)c1C	11689854	ZRGGPSAZZYRUMQ-UHFFFAOYSA-N	291.350	4.232	0	40	CIAB	
O=C(O)c1cccc(OCc2cccc3ccccc23)c1	11860964	LAWWGESNRIRWGT-UHFFFAOYSA-N	278.307	4.117	0	40	CIAB	
O=C(Nc1noc2ccccc12)c1cc2c(s1)CCCC2	12249925	YAKIINFPZAYLDF-UHFFFAOYSA-N	298.367	4.020	0	40	CIAB	
Cc1ccc(-c2n[nH]cc2CN[C@H](C)c2cccs2)cc1	12530279	UURGBOOCLVAOEB-CYBMUJFWSA-N	297.427	4.297	0	40	CIAB	
C[C@H](NC(=O)[C@@H]1CCCc2ccccc21)c1cccs1	12825018	SRTYIPIFHCVWBT-SWLSCSKDSA-N	285.412	4.045	0	40	CIAB	
c1coc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)c1	13124429	GZMZBRODMYXZII-SFHVURJKSA-N	287.322	4.269	0	40	CIAB	
O=C(/C=C/c1ccccc1Cl)Nc1ncccc1Cl	17023131	ZXDWOCNUOGVTFO-BQYQJAHWSA-N	293.153	4.040	0	40	CIAB	
c1ccc(C[C@@H](NCc2ccco2)c2ccccc2)cc1	19370521	VMNIIKOXLGLGFQ-LJQANCHMSA-N	277.367	4.353	0	40	CIAB	
Cc1ccc(N)cc1NC(=O)c1cc(Cl)cc(Cl)c1	19736717	OSINOWMMMNDPSN-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Cc1cc(C)c2cc(C(=O)Nc3cccc(F)c3)[nH]c2c1	21217012	JOTLEJONFMTSLH-UHFFFAOYSA-N	282.318	4.176	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccc3oc(C)nc3c2)C1(C)C	22008142	YDNDILHVRDAFEX-CJNGLKHVSA-N	298.386	4.313	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2cccc(Cl)c2)c(C)c1	30873961	XWZSHJSENFJKDS-ZDUSSCGKSA-N	287.790	4.448	0	40	CIAB	
O=C1[C@H]2CCC=C[C@H]2C1(c1ccccc1)c1ccccc1	38337733	FDWPDVAOXHEFIV-ZWKOTPCHSA-N	274.363	4.138	0	40	CIAB	
CC[C@H](C)n1c([C@H](N)CC(C)C)nc2ccccc21	40163864	RHKKHYGEYNKWKP-QWHCGFSZSA-N	259.397	4.053	0	40	CIAB	
CNC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl	45164146	QPAWIMYAMWBTLO-UHFFFAOYSA-N	294.590	4.221	0	40	CIAB	
c1ccc(C(OCc2ccccn2)c2ccccc2)cc1	71256398	YKMQOEYCXJVSQB-UHFFFAOYSA-N	275.351	4.388	0	40	CIAB	
CCCCN1CCCC[C@H]1c1cccnc1NC1CCC1	72213923	QHBDYZZMZLIGRG-KRWDZBQOSA-N	287.451	4.373	0	40	CIAB	
Cc1cc([C@@H]2CCCN2C(=O)OC(C)(C)C)cnc1Cl	72217777	ZIBXHXJLDLPGPQ-LBPRGKRZSA-N	296.798	4.115	0	40	CIAB	
Cc1nnc([C@@H](C)Sc2ncc(C(C)C)n2C(C)C)o1	96416356	VFLAZRLDUVXLDC-SNVBAGLBSA-N	294.424	4.132	0	40	CIAB	
CC(C)CCOc1cc(Br)ccc1F	96543418	JZNYVJWKWCGPBX-UHFFFAOYSA-N	261.134	4.013	0	40	CIAB	
Cc1ccc(C(=O)NCCc2ccc(C(C)C)cc2)c(C)c1	96726809	ZHTCZINYXDIVNG-UHFFFAOYSA-N	295.426	4.399	0	40	CIAB	
ClC1(Cl)[C@H]2[C@H]1[C@H]1[C@@H]([C@H]3[C@H]4C[C@H]4[C@@H]1C31CC1)C21CC1	100244988	URSGRYIEODZBQM-NVDKROHDSA-N	281.226	4.108	0	40	CIAB	biogenic,in-vitro
C[C@]12CC=C[C@@H](C[C@H]3[C@@H]4CCC[C@]4(C)CC[C@H]31)C2=O	104131266	HJBICSUPHUCGEQ-JVSYPLCOSA-N	258.405	4.374	0	40	CIAB	
CCC[C@@H](C)C(=O)c1ccccc1OC(F)(F)F	165252824	HUAIJIBHERIXKL-SECBINFHSA-N	260.255	4.204	0	40	CIAB	
Cc1c(Cl)cccc1-c1nc2ccc(N)cc2o1	216742869	QFGCLPNNFNOPOM-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
CC[C@@H](C(=O)OC)N1c2cc(C)ccc2[C@@H](C)CC1(C)C	223200047	VMJJWXDTFAWNQG-ZFWWWQNUSA-N	289.419	4.039	0	40	CIAB	
Cc1ccc(C(=O)COc2ccccc2)c2ccccc12	394713500	XEYIXHYGVZBBKG-UHFFFAOYSA-N	276.335	4.410	0	40	CIAB	
CC(C)C[C@@H](N)C1(c2ccc(F)cc2Cl)CCC1	1772714891	DGMBIIVIFXOSSI-CQSZACIVSA-N	269.791	4.274	0	40	CIAB	
CC(C)c1ccc(CNC(=O)c2ccccc2Cl)cc1	36064	YCRKYXRRNNDGCB-UHFFFAOYSA-N	287.790	4.393	0	40	CIAB	
CN(C(=S)SCc1cccs1)c1ccccc1	113037	FMMOHGYTCHVMAF-UHFFFAOYSA-N	279.455	4.403	0	40	CIAB	
COc1ccc(C(=O)Oc2ccc3ccccc3c2)cc1	123669	KGXPCWNHOHGJSW-UHFFFAOYSA-N	278.307	4.068	0	40	CIAB	
COc1ccc([C@@H]2C[C@]2(C)c2ccc(OC)cc2)cc1	270791	CRYVRIAEQYKJHB-ZWKOTPCHSA-N	268.356	4.149	0	40	CIAB	
CN(C)c1ccc([C@@H]2C[C@H]2C(=O)c2ccc(Cl)cc2)cc1	1392545	VAZFDVSXCRJTTH-DLBZAZTESA-N	299.801	4.392	0	40	CIAB	
Cc1nc2ccc(NC(=O)c3ccccc3C)cc2s1	1510137	DZZBRQCMVVVKBB-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
Cc1ccc(CCC(=O)c2ccc(F)cc2)cc1C	2517647	QGECIGUXAFIQJQ-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
Fc1ccc2c(Cl)nc(-c3ccccc3)nc2c1	2527406	VOHJNARVGXPSFX-UHFFFAOYSA-N	258.683	4.089	0	40	CIAB	
CCSc1ccccc1C(=O)Nc1ccc(C)cc1	6439982	VARXYMSPMWBWJV-UHFFFAOYSA-N	271.385	4.359	0	40	CIAB	
Cc1cccc(NC(=O)CSCc2cccc(F)c2)c1	7146208	VAXPDCHULKQUTQ-UHFFFAOYSA-N	289.375	4.006	0	40	CIAB	
Cc1nc(C(C)(C)c2ccc(Cl)cc2)sc1C(=O)O	11883772	YLLOGWZIMBAOKD-UHFFFAOYSA-N	295.791	4.129	0	40	CIAB	
Cc1ccc2c(c1/C=C/C=C/C(=O)O)[C@@H](C)C[C@@H](C)C2	13912194	GCHCATJQYLAKIS-GHOQWGEDSA-N	270.372	4.335	0	40	CIAB	
COc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1C	14292004	RFQYNOACAGBYNA-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
C[C@H]1CCCC[C@@H]1NC(=S)Nc1cccc2cnccc12	16212764	UNKAWEWECBFTFA-WFASDCNBSA-N	299.443	4.100	0	40	CIAB	
CN(Cc1ccc(Cl)cc1)C(=O)/C=C/c1ccccc1	20106862	FREOWSSJGVECDX-FMIVXFBMSA-N	285.774	4.012	0	40	CIAB	
CCC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1	20158374	MQHNHHDQWUMCJP-UHFFFAOYSA-N	298.367	4.017	0	40	CIAB	
Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccccc2)c1	20484099	ZMFCFZYPAUCIBL-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
CC(=O)c1c(C)[nH]c(-c2csc(-c3ccco3)n2)c1C	25204415	UGACDPBYIWCUEN-UHFFFAOYSA-N	286.356	4.218	0	40	CIAB	
CCSc1ccccc1NC(=O)c1ccc(OC)cc1	30850030	VBAHITULEOIDTB-UHFFFAOYSA-N	287.384	4.060	0	40	CIAB	
CCCSCC(=O)N(C)Cc1csc2ccccc12	53312529	ZSLWTUAVLZFJPO-UHFFFAOYSA-N	293.457	4.003	0	40	CIAB	
CC(C)N1CCCC[C@@H]1c1ccc(N2CCCCC2)nc1	72216062	NJGGEYZVZGKKKW-QGZVFWFLSA-N	287.451	4.007	0	40	CIAB	
COc1ccc2cc(Br)ccc2c1CSC	72220777	HBKWRDFGBUJJQG-UHFFFAOYSA-N	297.217	4.474	0	40	CIAB	
Cc1ccc2nc(COc3c(C)cccc3C)[nH]c2c1	76555393	IYZOVRFXFSEXEV-UHFFFAOYSA-N	266.344	4.067	0	40	CIAB	
Cc1cc(F)cc(NC(=O)c2ccccc2Cl)c1	84847382	CQKVQXYISRHVHW-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CCCOC(=O)c1ccc2[nH]c(-c3ccc(C)cc3)nc2c1	85398386	UCQNQRYQQYCZSR-UHFFFAOYSA-N	294.354	4.105	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(F)c(Cl)c2)c(C)c1	223574847	UJNZTASTQFHFER-UHFFFAOYSA-N	291.753	4.277	0	40	CIAB	
Cc1ccc(-n2cccc2CNCC(C)C)cc1Cl	223687579	CSSYYNLJTXXKJY-UHFFFAOYSA-N	276.811	4.185	0	40	CIAB	
Cc1ccccc1O[C@H](C)C(=O)NC(C)(C)CC(C)(C)C	224413637	IDEVWLLVGYADAE-CQSZACIVSA-N	291.435	4.093	0	40	CIAB	
CCOC(=O)c1cc(-c2cccc(-c3ccccc3)c2)on1	260210414	AASWMFIQQSOOCI-UHFFFAOYSA-N	293.322	4.185	0	40	CIAB	
Oc1ccc([C@H](c2ccccc2)[C@H](O)c2ccccc2)cc1	504321878	DKXUMJRKVWUHAI-VQTJNVASSA-N	290.362	4.258	0	40	CIAB	
Cc1sc2ncnc(Sc3ccccc3)c2c1C	55506	PQVQPCZJAXRNNQ-UHFFFAOYSA-N	272.398	4.459	0	40	CIAB	
O=C(Nc1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1	137552	GLKFDDPHCFYWBS-UHFFFAOYSA-N	298.239	4.489	0	40	CIAB	
Cc1ccc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)o1	560700	XGNVDQXRWJDYEJ-GHXNOFRVSA-N	293.244	4.100	0	40	CIAB	
O=C(c1ccccc1)[C@@H]1CCC=C(c2ccccc2)O1	2043335	PPIMDAAFCHEXEO-KRWDZBQOSA-N	264.324	4.089	0	40	CIAB	
O=C(c1ccc2ccccc2c1)N1CCc2ccccc21	3200144	FSJNOEINKSFQTO-UHFFFAOYSA-N	273.335	4.043	0	40	CIAB	
Clc1ccc(C2=NO[C@@H]3CCCCCC[C@@H]23)cc1	3849407	VASBTAFIPANSKR-ZIAGYGMSSA-N	263.768	4.413	0	40	CIAB	biogenic
Fc1ccc(Cn2c([C@H]3CCCO3)nc3ccccc32)cc1	4386860	QTDFFKZTRKIJIN-QGZVFWFLSA-N	296.345	4.075	0	40	CIAB	
O=C(NCc1ccccc1)c1ccc(-c2cccs2)cc1	4550501	HIDMTWRKBLQTBL-UHFFFAOYSA-N	293.391	4.345	0	40	CIAB	
COCc1cccc(C(=O)Nc2ccc(C(C)(C)C)cc2)c1	5278622	VRBBABNIQOUOQZ-UHFFFAOYSA-N	297.398	4.383	0	40	CIAB	
CCOc1cccc(CNc2ccccc2Cl)c1	6964823	GVBUZEOBNQCQRD-UHFFFAOYSA-N	261.752	4.351	0	40	CIAB	
Cc1ccc(NC(=O)C(C)(C)c2ccccc2)c(C)c1	7610163	XPIZCOQAJYPPSH-UHFFFAOYSA-N	267.372	4.220	0	40	CIAB	
O=C(CCC1CCCC1)Nc1ccc2c(c1)CCC2	7802137	AHQBEDCPOUFJQV-UHFFFAOYSA-N	257.377	4.084	0	40	CIAB	
Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(C)c(C)c2)c(C)c1	8041598	FAESMGQRCJHCGI-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccccc2-c2ccccc2)n1	12868656	TXLUICNDJYKGMJ-UHFFFAOYSA-N	288.350	4.309	0	40	CIAB	
Cc1ccc(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1	15402717	SIZNLOLWEBVDBR-IIAWOOMASA-N	291.460	4.028	0	40	CIAB	
Cc1ccc(NC(=O)CCc2ccc(F)cc2)cc1C	18114160	ZXIDDCXBWNABQB-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
Cc1sc2ncnc(NC(C)C)c2c1-c1ccccc1	19926674	SZWWEWNUTQWZHM-UHFFFAOYSA-N	283.400	4.487	0	40	CIAB	
COc1cccc(-c2nnc(CSc3ccccc3)o2)c1	19929536	AAXDUQPWCRYVIR-UHFFFAOYSA-N	298.367	4.038	0	40	CIAB	
Cc1ccc(N[C@H](C)C(=O)Nc2c(C)cccc2C)cc1	32128543	YLBIQZVXTSNRAH-OAHLLOKOSA-N	282.387	4.051	0	40	CIAB	
Nc1sc(-c2ccccc2)c2c1C(=O)c1ccccc1-2	64474966	WCEUQMOOQVPKSF-UHFFFAOYSA-N	277.348	4.209	0	40	CIAB	
Cc1ccc(F)c(NC(=S)Nc2ccc(F)cc2C)c1	65700823	UREWCSWHVFMICM-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CO[C@H](C(=O)N(C)c1cccc(C(C)C)c1)c1ccccc1	72036096	ASVGWNBAQSFKBT-SFHVURJKSA-N	297.398	4.161	0	40	CIAB	
CCCNc1ncccc1[C@H]1CCCN1Cc1ccccc1	72213124	LXDPTKIROXUCKE-GOSISDBHSA-N	295.430	4.241	0	40	CIAB	
C[C@H]1CCCc2c1[nH]c1ccc(Br)cc21	90549962	NDRMMDOKLOFYQE-QMMMGPOBSA-N	264.166	4.370	0	40	CIAB	
CCCCN(CCCC)Cc1ccccc1S	95740001	DJFOGQCBQMDCOD-UHFFFAOYSA-N	251.439	4.378	0	40	CIAB	
Clc1cc(Cl)c2c(Br)cccc2n1	98181717	CSNHIIQIZBOVRS-UHFFFAOYSA-N	276.948	4.304	0	40	CIAB	
COc1ccc2[nH]c(-c3ccccc3)c(/C=C\[N+](=O)[O-])c2c1	211659092	BSAFFGAQWNLOGA-KTKRTIGZSA-N	294.310	4.091	0	40	CIAB	
Clc1ccccc1-c1cc(-c2cccnc2)on1	216667350	MREYJTBKVXWGEY-UHFFFAOYSA-N	256.692	4.057	0	40	CIAB	
Cc1ccc(NC(=S)NC(C(C)C)C(C)C)c(C)c1	225325610	FFRNITNYSXWQJV-UHFFFAOYSA-N	278.465	4.270	0	40	CIAB	
CCCCCNC(=O)CCc1ccc(Cl)cc1Cl	225371424	SGNXRMRZHWXBPL-UHFFFAOYSA-N	288.218	4.232	0	40	CIAB	
COc1ccc([C@@H](O)c2ccc3c4c(cccc24)CC3)cc1	226295900	QHXHIRWOYPVUPN-HXUWFJFHSA-N	290.362	4.029	0	40	CIAB	
O=C1CSC2(CCCCC2)N1c1ccc(Cl)cc1	174516	MXEXPDDJFRXHIY-UHFFFAOYSA-N	281.808	4.080	0	40	CIAB	
O=C(OCc1ccc(Cl)c(Cl)c1)c1ccccc1	515242	KPKMFIMTOXUKEH-UHFFFAOYSA-N	281.138	4.350	0	40	CIAB	
Cc1cc(C)cc(C(=O)c2ccccc2CN2CCCC2)c1	2515567	NCCUHSNOFQNJTJ-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
CSc1ccc(C(=O)CCc2ccc(F)cc2)cc1	2517381	SRJNJOKWVWGGKL-UHFFFAOYSA-N	274.360	4.363	0	40	CIAB	
O=C(Cc1cccc2ccccc12)Nc1ccccc1	4187226	ZWXQQJHQVLYBOC-UHFFFAOYSA-N	261.324	4.021	0	40	CIAB	
O=NN(c1ccccc1)c1nc2ccccc2s1	4722101	KOKGBCQGKAXEIA-UHFFFAOYSA-N	255.302	4.116	0	40	CIAB	
C[C@H]1CCCCN1CCCOc1ccc2ccccc2c1	5699978	YMLHWGCQDQYTEV-INIZCTEOSA-N	283.415	4.483	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)[C@H](Sc1ccccc1)C2=O	5727932	BIELMGJZFZYMNU-JGGQBBKZSA-N	260.402	4.173	0	40	CIAB	
CCCn1c(COc2cccc(OC)c2)nc2ccccc21	6753111	PPYRFCWXGJAFBW-UHFFFAOYSA-N	296.370	4.034	0	40	CIAB	
CCOc1ccc(CNc2ccccc2Cl)cc1	6844983	AVWJUNNVAZURJK-UHFFFAOYSA-N	261.752	4.351	0	40	CIAB	
Cc1ccc(C)c(NC(=S)N[C@H](C)c2ccccc2)c1	7522363	OIMGNQKVKJHINR-CQSZACIVSA-N	284.428	4.351	0	40	CIAB	
Cc1nc2cc(NC(=O)c3ccc(Cl)cc3)ccc2o1	8407016	LENQTEOBRJRIAU-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
COc1cccc(C=O)c1Nc1cccc(C(F)(F)F)c1	8703701	LKCQZJFQCHJXLT-UHFFFAOYSA-N	295.260	4.270	0	40	CIAB	
Cc1ccc([C@@H](NC(=O)c2ccco2)c2cccs2)cc1	9114063	GVTROWHKDQOWEA-MRXNPFEDSA-N	297.379	4.169	0	40	CIAB	
Cc1ccccc1[C@@H](Sc1nncn1C)c1ccccc1	12895495	DLFDTTCCYOXJAJ-INIZCTEOSA-N	295.411	4.005	0	40	CIAB	
O=C(Oc1ccccc1)C1[C@H]2CCC[C@@H]1C2c1ccccc1	13590654	ISDQMZMQSOAYDD-LPOKXYRGSA-N	292.378	4.422	0	40	CIAB	
CCc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1	15952141	KDIGKIFEYLLCBJ-UHFFFAOYSA-N	280.371	4.382	0	40	CIAB	
Fc1cccc(Cl)c1CNC1CCCCCC1	16383696	VQXHXEMTYCOMMU-UHFFFAOYSA-N	255.764	4.292	0	40	CIAB	
Clc1ccc(CN2COc3ccc(Cl)cc3C2)cc1	19856928	GOKJTNKCONVFJD-UHFFFAOYSA-N	294.181	4.346	0	40	CIAB	
Cc1ccc(SCC(=O)c2cc(C)[nH]c2C)c(C)c1	23453709	ITFDMQLTXKRTTO-UHFFFAOYSA-N	273.401	4.223	0	40	CIAB	
COc1cc2ccccc2cc1C(=O)N(C)c1ccccc1	23709732	HYENXGOISMAFHM-UHFFFAOYSA-N	291.350	4.125	0	40	CIAB	
Nc1cccc(-c2csc(Nc3ccccc3F)n2)c1	33501177	HUJLHMXSSIRNGK-UHFFFAOYSA-N	285.347	4.275	0	40	CIAB	
CN[C@H](C)c1ccccc1Oc1cccc(Cl)c1	34666056	BTBHKIUUQSSFGT-LLVKDONJSA-N	261.752	4.413	0	40	CIAB	
FC(F)(F)c1ccc2[nH]c(-c3ccccc3)nc2c1	43257957	USTBLMSPAVZZOE-UHFFFAOYSA-N	262.234	4.249	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](C(=O)Nc2cc(F)ccc2F)C1(C)C	48326909	OFTBOQPHRKDDOY-RISCZKNCSA-N	279.330	4.142	0	40	CIAB	
O=C(Nc1ccccc1)Nc1cc(Cl)ccc1F	51354124	ZBRNBQGPECEEKM-UHFFFAOYSA-N	264.687	4.123	0	40	CIAB	
S=c1[nH]c2ccccc2n1-c1nc2ccccc2s1	57326664	DOQWWSLFSDSQFP-UHFFFAOYSA-N	283.381	4.298	0	40	CIAB	
O=[S@](Cc1ccccc1)Cc1ccc(Cl)cc1Cl	58131391	RQSLAJUMHVDIMV-SFHVURJKSA-N	299.222	4.442	0	40	CIAB	
Cc1cc(CSCc2cccc(Cl)c2)on1	70860516	GOTSYMALKLPHTD-UHFFFAOYSA-N	253.754	4.070	0	40	CIAB	
CC(C)n1ccc(CN[C@H](c2cccs2)C(C)(C)C)n1	71909864	UKTWCLCFBNKNFL-OAHLLOKOSA-N	291.464	4.403	0	40	CIAB	
N[C@@H](c1ccccc1)c1ccc(OCc2ccccc2)cc1	90587175	HIAADRGSMSQTFX-FQEVSTJZSA-N	289.378	4.314	0	40	CIAB	
COc1ccc2cc([C@H](C)N[C@@H]3CCO[C@H](C)C3)ccc2c1	95459386	KAKZJSMFJAMEHX-QWQRMKEZSA-N	299.414	4.067	0	40	CIAB	
COc1ccc(C(=O)Nc2ccc(OC(C)C)cc2)cc1C	225675764	RKFZWQOYWWEKCH-UHFFFAOYSA-N	299.370	4.043	0	40	CIAB	
Cc1cccc2cc(C(=O)N[C@H](C)c3ccc(F)cc3)oc12	226044547	YITSVISNAQHLOA-GFCCVEGCSA-N	297.329	4.371	0	40	CIAB	
O=c1cc(-c2ccc(F)cc2)oc(-c2ccc(F)cc2)c1	305491	STUFZCLYJBYJQW-UHFFFAOYSA-N	284.261	4.252	0	40	CIAB	biogenic
CCOC(=O)N[C@@H]1c2ccccc2CSc2ccccc21	347584	VDAQMYWNQHPPPY-MRXNPFEDSA-N	299.395	4.128	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)c1ccccc1F	361762	VPXNAYAVYKBLSA-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1)c1ccccc1Cl	1599902	HTDREFHTYBJGPB-UHFFFAOYSA-N	265.139	4.419	0	40	CIAB	
CCN(CC)CCCOc1cc(C)ccc1C(C)C	1651889	QGBXXDNCIBSAOU-UHFFFAOYSA-N	263.425	4.229	0	40	CIAB	
CCc1ccccc1NC(=O)CCCOc1ccccc1	1779426	JCPRAHZXALBZCY-UHFFFAOYSA-N	283.371	4.047	0	40	CIAB	
CCCCOc1ccc2c(C)c(CCC)c(=O)oc2c1	1893440	DHJXEGXCRUZKSD-UHFFFAOYSA-N	274.360	4.233	0	40	CIAB	
CCCCc1ccc(C(=O)c2ccccc2F)cc1	1997855	HBAUGXMMWXCUJD-UHFFFAOYSA-N	256.320	4.399	0	40	CIAB	
CCc1nc(N2CCC(C)CC2)c2oc3ccccc3c2n1	4302271	ZGVZEIKMEWMJRO-UHFFFAOYSA-N	295.386	4.175	0	40	CIAB	
Cc1nc(-c2ccccc2)c2cc(Cl)sc2n1	4419579	YEANGUQXIOPSCZ-UHFFFAOYSA-N	260.749	4.320	0	40	CIAB	
C[C@H](CCc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1	5503524	USCQBMRIOYIMQD-GFCCVEGCSA-N	290.370	4.176	0	40	CIAB	
CN(c1ccc(F)cc1)c1sccc1-n1cccc1	6397006	ZEHUSLYMRCDABX-UHFFFAOYSA-N	272.348	4.446	0	40	CIAB	
CC(C)CSc1nnc(Nc2ccccc2)s1	6560077	VKDPJIBLELUABH-UHFFFAOYSA-N	265.407	4.030	0	40	CIAB	
Cc1ccc(C(=O)N(Cc2ccco2)Cc2ccco2)cc1	6747328	GIVZGAJAMJMHCG-UHFFFAOYSA-N	295.338	4.024	0	40	CIAB	
Cc1nccc(-c2cccc(NCc3cccs3)c2)n1	12118229	JGTVKJVAPUXIMM-UHFFFAOYSA-N	281.384	4.126	0	40	CIAB	
Cc1[nH]c2ccc(C(=O)N(C)Cc3ccsc3)cc2c1C	13006235	IHVNIWUHFXTQFB-UHFFFAOYSA-N	298.411	4.118	0	40	CIAB	
Cc1ccc(C)c(OCc2nc3cc(C)ccc3[nH]2)c1	15669938	FWCFGIKGHHKEHR-UHFFFAOYSA-N	266.344	4.067	0	40	CIAB	
O=C(Nc1ccc(S)cc1)Nc1ccccc1Cl	16450383	FVSPAUMYVRLDLD-UHFFFAOYSA-N	278.764	4.273	0	40	CIAB	
CCOc1ccc(Cl)cc1C(=O)Nc1cccc(C)c1	21022836	HRJSQNQJGCJKJH-UHFFFAOYSA-N	289.762	4.299	0	40	CIAB	
CC[C@@H](C)C(=O)Nc1ccccc1-c1cccs1	23495951	IFSJRDUFYLHAND-LLVKDONJSA-N	259.374	4.400	0	40	CIAB	
Cc1ccc2[nH]c(C)c(CCNCc3cccs3)c2c1	23650146	PJFOVSTWJXTVEX-UHFFFAOYSA-N	284.428	4.179	0	40	CIAB	
Cc1ccsc1C(=O)N1CCCSc2ccccc21	32897379	NOFZCEQRFZGZRM-UHFFFAOYSA-N	289.425	4.199	0	40	CIAB	
C[C@@H](NC(=O)C=C1CCCC1)c1cc2ccccc2o1	48354063	ZLBNXTWINUANFF-GFCCVEGCSA-N	269.344	4.110	0	40	CIAB	
C[C@H](c1cccs1)N(C)Cc1nc2ccccc2o1	53428513	VFXAMCVTCHUEIO-LLVKDONJSA-N	272.373	4.082	0	40	CIAB	
CCNc1nnc(S[C@H]2CCCc3ccccc32)s1	58987197	JEFAUYRJHPXTBD-LBPRGKRZSA-N	291.445	4.140	0	40	CIAB	
CCCCNC(=O)/C=C/c1cc2cc(Cl)ccc2o1	67339234	JICHTHKRKUYHPN-FNORWQNLSA-N	277.751	4.016	0	40	CIAB	
CC(C)=C1[C@@H]2C=C[C@H]1c1c(F)c(F)c(F)c(F)c12	71785918	FHRIMWQEFOFJRH-KNVOCYPGSA-N	254.226	4.330	0	40	CIAB	
Fc1c(Cl)c(Cl)cc2c(Br)ccnc12	72319641	KFPBCNMEZUCVQP-UHFFFAOYSA-N	294.938	4.443	0	40	CIAB	
CN(Cc1c(C2CC2)[nH]c2ncccc12)C1CCCCC1	72393356	RRNJHZOMZXSCGA-UHFFFAOYSA-N	283.419	4.205	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1C	78457517	LBSXDONDEUCIIN-INIZCTEOSA-N	281.399	4.411	0	40	CIAB	
Fc1ccc(COc2cccc(Br)c2)cc1F	95915315	HQXCEKYMQXEABF-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
COc1cc(C(=O)c2cccc3ccccc23)ccc1F	95917284	MJZQVLXRMJMPTQ-UHFFFAOYSA-N	280.298	4.219	0	40	CIAB	
CC(C)c1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1	102934060	FENAYPKCMGFJNM-DUVNUKRYSA-N	288.460	4.285	0	40	CIAB	
O=C(c1cccc(OC(F)F)c1)C1CCCCC1	164029128	PALOWFNUHHJIJY-UHFFFAOYSA-N	254.276	4.051	0	40	CIAB	
O=C(c1ccccc1OC(F)(F)C(F)F)C1CCCC1	575361300	XCLBZZMZLZFKSJ-UHFFFAOYSA-N	290.256	4.296	0	40	CIAB	
Cc1ccccc1NC(=O)N1CC[C@H](c2ccsc2)C1	675008374	UZFPOPVLBGAZQO-ZDUSSCGKSA-N	286.400	4.078	0	40	CIAB	
Cc1ccc(S(=O)(=O)C2=CC[C@H](C(C)(C)C)CC2)cc1	478264	ZRSLPZDOARNVAF-AWEZNQCLSA-N	292.444	4.499	0	40	CIAB	
CC(C)[C@H](C)NC(=O)c1cc2cc3ccccc3nc2s1	1399196	RLUMNZAEJMQAAC-NSHDSACASA-N	298.411	4.224	0	40	CIAB	
CCCCCC[C@](CCN(C)C)(C(C)=O)c1ccccc1	1593247	IJAOSALRDLLKDL-IBGZPJMESA-N	289.463	4.436	0	40	CIAB	
Clc1ccc(CNCc2ccccc2)cc1Cl	2000195	FPWAPECSISWNRW-UHFFFAOYSA-N	266.171	4.283	0	40	CIAB	
O=C(c1cccc(F)c1)c1ccccc1CN1CCCCC1	2515506	LIWBMXUBLWDKTJ-UHFFFAOYSA-N	297.373	4.043	0	40	CIAB	
Cc1ccc(SCC(=O)N[C@@H]2CCCC[C@H]2C)c(C)c1	2621654	NQGDHPZXFNMYBB-UKRRQHHQSA-N	291.460	4.090	0	40	CIAB	
Cc1cccc(NC(=S)Nc2ccc(C)c(F)c2)c1	7350653	NNYOPHZEXCYVSI-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
C[C@H](NC(=O)c1cc(F)cc(F)c1)c1ccc(Cl)cc1	7644512	AWTGSBUPDPCFBT-VIFPVBQESA-N	295.716	4.109	0	40	CIAB	
O=C(Cc1cccc(F)c1)Nc1ccc2ccccc2c1	7654000	PQTOLVSGJALZQV-UHFFFAOYSA-N	279.314	4.160	0	40	CIAB	
CCCCN(CC)Cc1c(C)nc2c(C)cccc2c1O	8691927	MCACGVOLEZEJFI-UHFFFAOYSA-N	286.419	4.179	0	40	CIAB	
CC(C)Cc1ccc([C@H](C)NC(=O)c2ccsc2)cc1	10446776	GTDSTCAHVVKEQS-ZDUSSCGKSA-N	287.428	4.438	0	40	CIAB	
CCCCCCOc1c(Cl)cc(C=O)cc1OC	11896771	IXNUMJQZBZHGER-UHFFFAOYSA-N	270.756	4.120	0	40	CIAB	
CCC(CC)N(C)C(=O)Nc1ccc(C)c(Cl)c1	12950272	VEWUGNVDSYJDRZ-UHFFFAOYSA-N	268.788	4.301	0	40	CIAB	
CCc1ccc(OCc2nc3cc(C)ccc3[nH]2)cc1	15669941	SYTNXUSHSHWNNE-UHFFFAOYSA-N	266.344	4.013	0	40	CIAB	
Clc1ccccc1COc1cccc(CNC2CC2)c1	16450038	RONUTQDQQXCNAP-UHFFFAOYSA-N	287.790	4.171	0	40	CIAB	
CCc1ccc(OCc2nc3cc(C)c(C)cc3[nH]2)cc1	16902403	MMHPVGWCKSZCHW-UHFFFAOYSA-N	280.371	4.321	0	40	CIAB	
O=C(NCc1ccc(Cl)cc1)c1cc(Cl)ccc1F	17324179	DGGCKAWPAQSDHR-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
C[C@@H](O)CN1c2ccccc2Sc2ccc(Cl)cc21	17421121	IICZXNQERLVJSM-SNVBAGLBSA-N	291.803	4.324	0	40	CIAB	
Cc1ccc(S[C@H](C)C(=O)Nc2cccc(C)c2)cc1	19009011	SMNDAPJCXYDUEJ-CQSZACIVSA-N	285.412	4.423	0	40	CIAB	
O=C(Cc1cccs1)c1cc(Cl)cc(Cl)c1	38126055	YGEQAOARLGSHSV-UHFFFAOYSA-N	271.168	4.480	0	40	CIAB	
COCC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1	43504771	FVIQSKROQKOLIK-UHFFFAOYSA-N	262.393	4.111	0	40	CIAB	
O=C(c1ccccc1C1CCCCC1)C(F)(F)F	43505037	PVKHEAVWVGXTMJ-UHFFFAOYSA-N	256.267	4.479	0	40	CIAB	
Sc1nc(-c2cccc(Cl)c2)nc2ccccc12	58268737	NLBIXFWQRRPYON-UHFFFAOYSA-N	272.760	4.239	0	40	CIAB	
CCN1CCC[C@H]1c1ccc(Oc2ccccc2)nc1	72212131	BGIYLXANXIZRRZ-INIZCTEOSA-N	268.360	4.031	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(F)cc2)cc1	78457736	AWDDLQAXKILTAA-MAUPQMMJSA-N	297.373	4.279	0	40	CIAB	
C[C@@H](NCc1cscn1)c1ccc(C(F)(F)F)cc1	95367906	JDSRNBFIJDLYOS-SECBINFHSA-N	286.322	4.013	0	40	CIAB	
CCN[C@@H](CC)c1ccc(OCc2ccccc2)c(OC)c1	222636671	QFRUBFQOESPNMQ-KRWDZBQOSA-N	299.414	4.335	0	40	CIAB	
CCOc1ccccc1NC(=S)NC(C(C)C)C(C)C	225326212	SVRKDOWODMBXJE-UHFFFAOYSA-N	294.464	4.052	0	40	CIAB	
CC[C@H](C)N(C(=O)[C@H]1C[C@@H]1c1ccccc1)[C@@H](C)CC	225674817	ABQNAAQLVWCJSU-DIECFANBSA-N	273.420	4.216	0	40	CIAB	
Oc1ccc([C@@H](c2ccccc2)[C@H](O)c2ccccc2)cc1	504321879	DKXUMJRKVWUHAI-WOJBJXKFSA-N	290.362	4.258	0	40	CIAB	
CCCC(CCC)C(=O)c1ccc(C(=O)OCC)s1	575361719	JJOYTNNSIORXNU-UHFFFAOYSA-N	282.405	4.324	0	40	CIAB	
Cn1c(=S)n(-c2nc3ccccc3s2)c2ccccc21	235036	UYZKJLLTVUNJED-UHFFFAOYSA-N	297.408	4.308	0	40	CIAB	
Cc1cccc(NC(=O)[C@@H](C)Oc2ccc(C)cc2C)c1	364844	LACYKPGXQZXSRP-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
CC1=C[C@@H](C)[C@@H]2CO[C@H](c3ccc(N(C)C)cc3)[C@H]1[C@@H]2C	2132921	YCEDBHNMTCHTON-GLGHREOXSA-N	285.431	4.288	0	40	CIAB	
CCCCn1c(Cc2ccccc2)nc2ccccc21	2474201	NQVPBOHWFOQARM-UHFFFAOYSA-N	264.372	4.427	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c1	3155477	NZOFWYTWKDWYOM-JKSUJKDBSA-N	265.356	4.046	0	40	CIAB	
NP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1	3229538	HWQKMUNVYNMCQY-UHFFFAOYSA-N	283.267	4.251	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)c1ccccc1	3592057	KKDVTDPGWNMICP-UHFFFAOYSA-N	253.345	4.371	0	40	CIAB	
CC(C)Oc1ccc([C@H](CCN)Cc2ccccc2)cc1	4041501	PWJVIIWTUGCWHL-GOSISDBHSA-N	283.415	4.149	0	40	CIAB	biogenic
Cc1cc2cc(CNC(=O)c3ccccc3Cl)ccc2[nH]1	4138038	ORKWFWYULKLHFK-UHFFFAOYSA-N	298.773	4.060	0	40	CIAB	
Cc1ccc2c(Cl)c(C(=O)NC(C)(C)C)sc2c1	5619160	WYMBAZVYEQPLLQ-UHFFFAOYSA-N	281.808	4.391	0	40	CIAB	
O=C(/C=C/c1cccc(Cl)c1)NCCCc1ccccc1	5682640	VAMFESKAAYPMSZ-VAWYXSNFSA-N	299.801	4.102	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc3c(O)cccc23)cc1	5794130	XMAOVHJSQYYNCF-UHFFFAOYSA-N	277.323	4.106	0	40	CIAB	
Cc1cc(C)c(-c2csc(NC(=O)C3CC3)n2)cc1C	6260864	WJMLEVQKDFNGID-UHFFFAOYSA-N	286.400	4.084	0	40	CIAB	
CSc1cccc(NC(=O)CCc2ccsc2)c1	7210098	YFBBLLIHXXHTCO-UHFFFAOYSA-N	277.414	4.041	0	40	CIAB	
CCc1cccc(NC(=S)N(C)c2ccccc2)c1	7350638	HRPDKQIEUFMOMM-UHFFFAOYSA-N	270.401	4.082	0	40	CIAB	
C[C@@H]1c2ccsc2CCN1C(=O)c1ccc(Cl)s1	7829654	WIDOMTWRPCIWFH-MRVPVSSYSA-N	297.832	4.223	0	40	CIAB	
CC(C)Cn1c(-c2ccc(F)cc2)nc2ccccc21	8787288	PZGFXTIKDZDBJV-UHFFFAOYSA-N	268.335	4.498	0	40	CIAB	
COc1cccc(NC(=O)CCc2ccc(C(C)C)cc2)c1	10313779	RZOFJGMWJZQANC-UHFFFAOYSA-N	297.398	4.390	0	40	CIAB	
COc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1OC	11631649	JNELAVICYRMCTE-UHFFFAOYSA-N	298.382	4.232	0	40	CIAB	
CC[C@H](NC(=S)Nc1ccccc1)c1ccccc1	13931511	ZAGWWURXHSLBHT-HNNXBMFYSA-N	270.401	4.124	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2cc(-c3ccccc3)on2)c1	16705967	BHHSZHYCIUFLPK-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Cc1cc(C)nc(N[C@@H](C)c2cc3ccccc3o2)n1	24054643	LMGIKXBJMHHSLR-LBPRGKRZSA-N	267.332	4.013	0	40	CIAB	
OCc1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1	38001519	UIZMTUSEPQYIFY-UHFFFAOYSA-N	287.117	4.417	0	40	CIAB	
O=C1[C@H]2CC=CC[C@@H]2C1(c1ccccc1)c1ccccc1	38337908	YJSGIVZKTOOYSL-ROUUACIJSA-N	274.363	4.138	0	40	CIAB	
O=C(Nc1ccccc1F)N1CCC[C@H]1c1ccsc1	40527918	IGEIGPZRIMXHGE-AWEZNQCLSA-N	290.363	4.256	0	40	CIAB	
CCCCCc1ccc(C(=O)C[C@H](C)CC(=O)O)cc1	43214256	JREDLWHZHFTUDY-ZDUSSCGKSA-N	276.376	4.103	0	40	CIAB	
CC(C)Cn1c(CCCCCN)nc2cc(Cl)ccc21	64874472	FDNXAWKGOPWULN-UHFFFAOYSA-N	293.842	4.017	0	40	CIAB	
CCCN1CCC[C@H]1c1cccnc1NC1CCCCC1	72214020	LEGBOQHAXNJJNU-KRWDZBQOSA-N	287.451	4.373	0	40	CIAB	
Cc1cccc(CC(=O)Nc2c(C)cc(C)cc2C)c1	85414367	LIRZBVQDMDYXEG-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
CCc1ccc([C@H](C)N[C@@H](c2nccs2)C2CC2)o1	96478567	KKEDFKSGRMBLID-IINYFYTJSA-N	276.405	4.100	0	40	CIAB	
CC1=CC(C)(C)Nc2c1ccc(C(F)(F)F)c2F	199808713	CGJZVVACMFIKLS-UHFFFAOYSA-N	259.246	4.452	0	40	CIAB	
CC(C)c1ccc(C(=O)C(Cl)(Cl)Cl)cc1	212721506	DYFLCPHMDKEIKT-UHFFFAOYSA-N	265.567	4.363	0	40	CIAB	
CCc1ccc(CC(=O)Nc2ccc(Cl)cc2C)cc1	225599838	SOUDSBOGEXYUTQ-UHFFFAOYSA-N	287.790	4.392	0	40	CIAB	
CCC[C@@H](C(=O)O)N1c2ccc(C)cc2[C@H](C)CC1(C)C	260624842	VTLPNNATMLJUGU-CJNGLKHVSA-N	289.419	4.341	0	40	CIAB	
c1ccc2oc(CCCc3nc4ccccc4o3)nc2c1	236217	ZKZOCZAJZUTROX-UHFFFAOYSA-N	278.311	4.144	0	40	CIAB	
COc1cccc(C(=O)Oc2cc(C)ccc2C(C)C)c1	362126	XIRKFZXJLHMVTG-UHFFFAOYSA-N	284.355	4.346	0	40	CIAB	
O=C1S/C(=C\c2cccc(F)c2)C(=O)N1c1ccccc1	1188163	WJCPRBRXWFCASI-UVTDQMKNSA-N	299.326	4.067	0	40	CIAB	
O=C1C[C@@H](c2cccc(Cl)c2)Oc2ccccc21	1681805	MJHFWRDRSUAJIU-HNNXBMFYSA-N	258.704	4.047	0	40	CIAB	
COc1cccc(CCC(=O)c2cccc(Cl)c2)c1	2516507	AWDYZEYFRUMHMK-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
Cc1ccccc1CN1C(=O)c2cccc3cccc1c23	3340296	MVCBEGUJFXUJNB-UHFFFAOYSA-N	273.335	4.309	0	40	CIAB	
Cc1cccc(NC(=S)N2CCCCCCC2)c1C	3360263	SYAMHBJRBVMLIK-UHFFFAOYSA-N	276.449	4.266	0	40	CIAB	
S=C1SCCCN1Cc1ccc(Cl)c(Cl)c1	4105210	OVMXCLZAIBWLPT-UHFFFAOYSA-N	292.256	4.217	0	40	CIAB	
COc1ccc2cc([C@@H](C)C(=O)NCCC(C)C)ccc2c1	14171269	QIVZUZXSIOVROC-CQSZACIVSA-N	299.414	4.114	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)/C=C/c1ccccc1OC	40890639	FIBGYGJYONXDNF-LHNRBYRGSA-N	289.419	4.041	0	40	CIAB	
Cc1cc(NC(=O)Nc2ccc(F)cc2)ccc1Cl	44844706	PZMHOPFPZSBQME-UHFFFAOYSA-N	278.714	4.432	0	40	CIAB	
C[C@@H]1C[C@@H](C)CN(C(=O)c2cc(-c3ccco3)cs2)C1	72265266	QTYLEHAWTUVMQH-VXGBXAGGSA-N	289.400	4.126	0	40	CIAB	
CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)C1CCCC1	72277194	GZDWJZOCIMEHGO-MSOLQXFVSA-N	285.431	4.361	0	40	CIAB	
COC(=O)c1ccc2[nH]c(-c3ccc(C(C)C)cc3)nc2c1	85398371	VMOCAJLSXRDTST-UHFFFAOYSA-N	294.354	4.140	0	40	CIAB	
O[C@@H](c1ccc(Cl)c(F)c1)C1CCCCCC1	95731342	BZDPLDVKZZILOH-CQSZACIVSA-N	256.748	4.483	0	40	CIAB	
Cc1c(Cl)cccc1C(=O)C(F)(F)C(F)(F)F	95916386	FRNVOIKBUBPNMQ-UHFFFAOYSA-N	272.600	4.029	0	40	CIAB	
Cc1cccc(NC(=O)[C@@]23CC[C@](C)(C(=O)C2)C3(C)C)c1C	100932080	SPUVFAOYWLVLTQ-RTBURBONSA-N	299.414	4.027	0	40	CIAB	
CCc1ccccc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	103360215	ZPVHZTNYVLRJTQ-AEGPPILISA-N	257.377	4.014	0	40	CIAB	
c1cnn(-c2ccc(CN3CCC[C@H]4CCCC[C@H]43)cc2)c1	105876482	LSWMOTYWUFMXAB-IEBWSBKVSA-N	295.430	4.027	0	40	CIAB	
Cc1c(C(=O)O)n(Cc2cccc(Cl)c2)c2ccccc12	107840837	NFSNBNVDQJOQJJ-UHFFFAOYSA-N	299.757	4.350	0	40	CIAB	
O=C(Nc1ccccc1Cl)C1CCC(F)(F)CC1	121576562	MJPLZNZWOHBDTB-UHFFFAOYSA-N	273.710	4.104	0	40	CIAB	
Cc1cc(C)c([C@H](C)NC(=O)c2ccccc2C)cc1C	223393241	TZMGPYYVCNIDOB-INIZCTEOSA-N	281.399	4.411	0	40	CIAB	
Cc1ccc(CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1	223462058	NRXZFLAIWCYEJD-QGZVFWFLSA-N	295.426	4.340	0	40	CIAB	
CCCN(c1ccc(Cl)cc1Cl)[C@@H](CC)C(=O)O	224994636	UHJYKFYOUVCFBZ-NSHDSACASA-N	290.190	4.073	0	40	CIAB	
CCCCN[C@H](C)c1ccc(OC2CCCC2)cc1	225168522	JTSPNZPSXULYFA-CQSZACIVSA-N	261.409	4.459	0	40	CIAB	
Cc1ccnc(NC(=S)N[C@H](C)c2ccc(C)cc2C)c1	225479177	XQXPCUABLVJMJP-CQSZACIVSA-N	299.443	4.054	0	40	CIAB	
Cc1ccc(C(=O)c2cc(F)c(F)cc2Cl)cc1C	39059	RNTFBSNUHVLOLP-UHFFFAOYSA-N	280.701	4.466	0	40	CIAB	
CCN(CC)c1nc(-c2ccccc2)nc2ccccc12	119357	AOKXQURIGCNUKW-UHFFFAOYSA-N	277.371	4.143	0	40	CIAB	
CCC[C@H](C)C(=O)NC(c1ccccc1)c1ccccc1	1456496	OQTUQFYOEPZDDV-HNNXBMFYSA-N	281.399	4.328	0	40	CIAB	
CCCCOP(=O)(OCCCC)c1ccccc1	1691061	YBBHHAFADNTQHQ-UHFFFAOYSA-N	270.309	4.138	0	40	CIAB	
Cc1ccccc1C(=O)CCc1c(C)cccc1C	2517576	SSNMYNDNVJONTF-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Cc1ccc(Cl)c(Oc2ncnc3sccc23)c1	3283822	UOJSZXVLZWSRQU-UHFFFAOYSA-N	276.748	4.445	0	40	CIAB	
CCCC(=O)N(Cc1ccccc1)Cc1ccccc1	4409824	RKBKYUOXBCOVSZ-UHFFFAOYSA-N	267.372	4.016	0	40	CIAB	
O=C(Nc1ccncc1)c1cccc2c1oc1ccccc12	4710184	FMXWFMNFNUVNQA-UHFFFAOYSA-N	288.306	4.233	0	40	CIAB	
O=C(Cc1ccc(F)cc1)Nc1ccc2sccc2c1	5268366	QYVNHKJNMQELFE-UHFFFAOYSA-N	285.343	4.222	0	40	CIAB	
CCOc1ccc(C(=O)Nc2ccccc2C)cc1OCC	5466618	JCSCSFKLLZWLRS-UHFFFAOYSA-N	299.370	4.045	0	40	CIAB	
C[C@@H]1CC(c2cccc3c2OCO3)=Nc2ccccc2S1	5722743	SPSVYADIXWPJQH-LLVKDONJSA-N	297.379	4.420	0	40	CIAB	
Cc1ccc(NC(=O)c2cc3c(s2)CCC3)cc1Cl	7653729	BRQGXVMXEQVDLW-UHFFFAOYSA-N	291.803	4.451	0	40	CIAB	
Cc1ccccc1Oc1ccc(N)cc1C(F)(F)F	8702501	VXZBVFOFDGUVDZ-UHFFFAOYSA-N	267.250	4.388	0	40	CIAB	
O=C(Nc1ccc2ncsc2c1)c1ccc(Cl)s1	10217198	GHRDKLKURKEPOI-UHFFFAOYSA-N	294.788	4.264	0	40	CIAB	
Cc1ccc(C(=O)N2CCCSc3ccccc32)c(C)c1	23228334	UQEBOWFLPCERNO-UHFFFAOYSA-N	297.423	4.446	0	40	CIAB	
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2	27656173	OKPDBGUIIMNFOL-SQNIBIBYSA-N	254.373	4.359	0	40	CIAB	
c1ccc(Cn2c3ccccc3c3cnccc32)cc1	29061989	YBOWTPNVWOLOOL-UHFFFAOYSA-N	258.324	4.238	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(C)c3ncccc23)cc1	31091914	OZZZIDWRWXWVKK-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
O=C(NC1CCCCCCC1)c1cc(-c2ccccc2)on1	32197143	IEIOGPCFUVVQJC-UHFFFAOYSA-N	298.386	4.184	0	40	CIAB	
Cc1nc(Cl)c2sc(-c3ccccc3)cc2n1	34487256	NYIRUTHRTQCDRI-UHFFFAOYSA-N	260.749	4.320	0	40	CIAB	
O=C(O)c1c(O)cccc1CCc1ccc2ccccc2c1	35973529	GGVFBUYNEPBFQT-UHFFFAOYSA-N	292.334	4.029	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@H](CC)Oc1cccc2ccccc12	38752981	CDNNGDXKGWKOPZ-YOEHRIQHSA-N	299.414	4.302	0	40	CIAB	
CCc1cccc(C)c1NC(=O)NCc1ccccc1C	40023925	NOQIBEVWVXBFLV-UHFFFAOYSA-N	282.387	4.188	0	40	CIAB	
CCCC(=O)Nc1cccc(CNCc2cccc(C)c2)c1	47752870	FVNQDGIVHLRTNX-UHFFFAOYSA-N	296.414	4.023	0	40	CIAB	
CN(Cc1ccccc1)Cc1cc(-c2cccs2)on1	48375404	RTXQIHQHNOSGRF-UHFFFAOYSA-N	284.384	4.035	0	40	CIAB	
O=C1CCC[C@H](Sc2ccccc2Br)C1	82818368	ZNLXKRVCQSKEGE-JTQLQIEISA-N	285.206	4.053	0	40	CIAB	
CCOc1ccc(Cl)cc1CNc1ccccc1	83450610	RXLBKKPZQAVMHA-UHFFFAOYSA-N	261.752	4.351	0	40	CIAB	
CCCCNCc1cc(C)n(Cc2ccccc2)c1C	223661569	PDRUUUBMNVHDNQ-UHFFFAOYSA-N	270.420	4.043	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)CCc2ccc(C)cc2)cc1	224058452	ZUSJLGAZJKWLOD-INIZCTEOSA-N	295.426	4.367	0	40	CIAB	
CCCCc1ccc(Nc2ccc(C(=O)OC)cc2N)cc1	225445963	KJDSQWRUBFCLDN-UHFFFAOYSA-N	298.386	4.142	0	40	CIAB	
Cc1cc(-n2cccc2)cc(-c2nc3ccccc3o2)c1O	226281679	KACBAWZJPNRKBR-UHFFFAOYSA-N	290.322	4.300	0	40	CIAB	
Cc1c(Cl)cccc1C(=O)COCc1ccccc1	382685958	FNISMDXFKZFCLF-UHFFFAOYSA-N	274.747	4.048	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2cccc(OC(C)C)c2)cc1	408564655	ZUGHXMQUKKJOIO-VAWYXSNFSA-N	295.382	4.434	0	40	CIAB	
Cc1ccc(C)c(C(=O)NCC(C)(C)c2ccsc2)c1	1565519455	UDEIQXYTUPCXHO-UHFFFAOYSA-N	287.428	4.073	0	40	CIAB	
Cc1ccc(Nc2nc3c(s2)CCCC3)cc1C	51904	BTANPKDMYWHBDC-UHFFFAOYSA-N	258.390	4.382	0	40	CIAB	
COc1ccccc1/C=C/C(=O)Nc1ccc(Cl)cc1	149658	LBWBERQWKORLTP-IZZDOVSWSA-N	287.746	4.001	0	40	CIAB	
CC(C)(C)Sc1ccc2nc3c(n2c1)CCCC3	497135	WKVSCLGDEICIQO-UHFFFAOYSA-N	260.406	4.104	0	40	CIAB	
Clc1cc(-c2ccccc2)c2cc3c(cc2n1)OCCO3	3277972	ZBSOIHMFOLDIKY-UHFFFAOYSA-N	297.741	4.326	0	40	CIAB	
Cc1ccc(-c2n[nH]c(SCc3ccccc3C)n2)cc1	5868089	XGXMGWBVZFZPBR-UHFFFAOYSA-N	295.411	4.381	0	40	CIAB	
CCCCCC[C@@H](C)NCC(=O)Nc1c(C)cccc1C	5973082	FUPNNHAQSJTFJY-MRXNPFEDSA-N	290.451	4.190	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)Nc1cccc(OC)c1	8087786	BMJHIWPPZMMUDX-UHFFFAOYSA-N	298.386	4.464	0	40	CIAB	
C[C@H]1C[C@H]1C(=O)Nc1ccccc1Oc1ccccc1	8328805	NVGYDXXGTQQFAY-GXTWGEPZSA-N	267.328	4.073	0	40	CIAB	
Cc1ccc(C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1	13673578	UYLUQRRLCVZBPP-INIZCTEOSA-N	295.382	4.027	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)N1CC[C@H]2CCCC[C@H]2C1	16428331	GSGFRNVOFJHTPD-OLZOCXBDSA-N	292.810	4.384	0	40	CIAB	
O=C(O)CCc1ccc(-c2ccc(Cl)cc2Cl)o1	20267810	VDMLOIUVRSIZSN-UHFFFAOYSA-N	285.126	4.271	0	40	CIAB	
CC[C@H](NC(=O)CCc1ccc(C)cc1)c1ccccc1	20457046	JPORGACHOZMIID-SFHVURJKSA-N	281.399	4.195	0	40	CIAB	
CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(F)cc2F)C1(C)C	27064124	YRXIRLDWPMNODD-SMDDNHRTSA-N	279.330	4.142	0	40	CIAB	
C[C@@H](Nc1ncnc2ccccc12)c1cccc(Cl)c1	31949137	BVFZFNZSZBRNJK-LLVKDONJSA-N	283.762	4.456	0	40	CIAB	
CCOc1cccc(CNc2ccc(C)c(C)c2)c1	32108610	LBLNCBXIWMOCLN-UHFFFAOYSA-N	255.361	4.314	0	40	CIAB	
CCOC(=O)c1cc2cccc(C(F)(F)F)c2s1	40448024	GYZJPEICFPXCQJ-UHFFFAOYSA-N	274.263	4.097	0	40	CIAB	
Fc1ccc(-c2csc(Nc3ccc(F)cn3)n2)cc1	49006107	ILBONNSYQGMJDF-UHFFFAOYSA-N	289.310	4.227	0	40	CIAB	
CCOC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1	68605451	JIYXQCWLSQSIJV-LBPRGKRZSA-N	272.319	4.159	0	40	CIAB	
COc1ccc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1C	72206463	SBAKIYJCYZAQQZ-ZDUSSCGKSA-N	289.419	4.007	0	40	CIAB	
Cc1cc(F)cc(C(=O)c2ccc(F)c(Cl)c2)c1	89064262	CGOVLBGFNMDMBO-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CCc1ccccc1[C@@H](O)c1ccccc1Br	95730087	YXGNJHOJOFNYBN-OAHLLOKOSA-N	291.188	4.093	0	40	CIAB	
CC[C@H]1CC[C@H](C)N1C(=O)CSCc1ccc(C)cc1	95983482	GTCIBXMYNYDPJD-HOCLYGCPSA-N	291.460	4.018	0	40	CIAB	
CC1=C[C@H](C)[C@H]2CO[C@@H](CCc3ccccc3)[C@H]1[C@H]2C	102972381	UVNGGCOBGXQNNU-FKNOUYQLSA-N	270.416	4.483	0	40	CIAB	
O=C(NCCCc1ccc(Cl)cc1)Nc1ccccc1	222626646	FNFIOLCHOHMSEE-UHFFFAOYSA-N	288.778	4.094	0	40	CIAB	
CC[C@@H](C(=O)c1cc(F)cc(F)c1OC)c1ccccc1	575358328	RWJMGJPGOZFAPM-CYBMUJFWSA-N	290.309	4.350	0	40	CIAB	
O=C(O)c1cc(C2CC2)nc2cc(-c3ccccc3)ccc12	1857793857	KHCJTGNWPRTUQO-UHFFFAOYSA-N	289.334	4.477	0	40	CIAB	
Cc1cc(NC(=O)C2CCCCC2)ccc1Br	243524	UUHXKYMJPIHRSK-UHFFFAOYSA-N	296.208	4.276	0	40	CIAB	
Cc1cc(C)c(NC(=O)[C@@H](C)Oc2ccccc2)c(C)c1	362167	FEAWJLFDWOEPCN-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)Sc2ccccc2)c(C)c1	379895	VBBABYLRCQIEIO-AWEZNQCLSA-N	285.412	4.423	0	40	CIAB	
O=C(CN1CCCCC1)c1ccc(-c2ccccc2)cc1	1667635	FKACOKPOJVWGKN-UHFFFAOYSA-N	279.383	4.022	0	40	CIAB	
CC(C)[C@H]1O[C@@H]([C@@H](C)c2ccccc2)OCC1(C)C	1685854	CPWDBSWFAGSNKH-IMJJTQAJSA-N	262.393	4.214	0	40	CIAB	
Cc1cc2c(Cl)cc(C(F)(F)F)nc2cc1F	2243339	CEFMUTPURRWZDQ-UHFFFAOYSA-N	263.621	4.355	0	40	CIAB	
Cc1ccc(NC(=O)CCOc2ccccc2C)cc1C	2657315	FDFKYHDVOAXDFN-UHFFFAOYSA-N	283.371	4.019	0	40	CIAB	
Cc1ccc(NC(=O)c2c(F)cccc2Cl)cc1C	3482708	LGSOXHJCRANDCD-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
Nc1c2c(nc3ccccc13)[C@H](c1ccccc1)CCC2	4722804	QTLYPDASYXEMCS-AWEZNQCLSA-N	274.367	4.285	0	40	CIAB	
Cc1ccc(C(=O)NCc2ccccc2Cl)cc1Cl	4783762	OWVOIHZEXIWXHM-UHFFFAOYSA-N	294.181	4.232	0	40	CIAB	
C(CCCNC1CCCCC1)CCNC1CCCCC1	5188799	HWMMYAWUTCKNKH-UHFFFAOYSA-N	280.500	4.391	0	40	CIAB	
CCOc1ncccc1C(=O)Nc1ccccc1C(C)(C)C	6232469	AFAMIFZWPAEJDH-UHFFFAOYSA-N	298.386	4.030	0	40	CIAB	
Cc1cccc(CC(=O)Nc2ccc(C(C)C)cc2)c1	8723322	GEFRSGSEIZKNKQ-UHFFFAOYSA-N	267.372	4.300	0	40	CIAB	
Cc1ccc(CCCNC(=O)c2cccc(Cl)c2)cc1	10110370	DDGSBUCMVNZKQR-UHFFFAOYSA-N	287.790	4.011	0	40	CIAB	
CC(C)CC(=O)Nc1ccc(-c2ccccc2)cc1	11638536	HQBHZNCRRNJKFJ-UHFFFAOYSA-N	253.345	4.338	0	40	CIAB	
Cc1cc(C)c(NC(=O)[C@H]2CC2(Cl)Cl)c(Cl)c1	12596182	LEPIDZNYTPKXEN-MRVPVSSYSA-N	292.593	4.089	0	40	CIAB	
O=C(N[C@@H]1CCSc2ccc(Cl)cc21)C1CCCC1	12871490	VZHITIYQOXQTKC-CYBMUJFWSA-N	295.835	4.183	0	40	CIAB	
O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CC=CCC1	13011487	KRZGWSDEARNRSR-SECBINFHSA-N	292.791	4.245	0	40	CIAB	
COc1cccc(-c2cc(-c3cccc(OC)c3)on2)c1	13640890	NDXPQJUWEDRXNM-UHFFFAOYSA-N	281.311	4.026	0	40	CIAB	
CCc1ccccc1NC(=O)CCc1ccccc1Cl	21363090	ZMLGBIVFHSIJNT-UHFFFAOYSA-N	287.790	4.474	0	40	CIAB	
C[C@@H](NC(=O)c1cccs1)c1ccc(C(F)(F)F)cc1	30116417	DNRHDFLMIKERSX-SECBINFHSA-N	299.317	4.258	0	40	CIAB	
CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(C)c1	30848100	PQKQLUQSFCNGNT-SFHVURJKSA-N	297.398	4.408	0	40	CIAB	
Clc1cc(-c2ccccc2)nc(Cc2ccccc2)n1	36755625	VZPXZCLYEAVURM-UHFFFAOYSA-N	280.758	4.388	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc(F)cc2)c(Cl)c1	44844701	QIULWDHSNOOTSH-UHFFFAOYSA-N	278.714	4.432	0	40	CIAB	
Brc1ccc(-c2cnc3ccccc3c2)nc1	45028442	KGTJBUVGZASOLT-UHFFFAOYSA-N	285.144	4.059	0	40	CIAB	
Cc1cc(NC(=O)c2cc(-c3cccs3)cs2)no1	72243218	GVXZBGAAUKPGKN-UHFFFAOYSA-N	290.369	4.025	0	40	CIAB	
CCCn1cc(N[C@@H](C)c2cnc3ccsc3c2)cn1	96494890	SJBRMNBOTYCGBY-NSHDSACASA-N	286.404	4.076	0	40	CIAB	
CCc1ccc([C@H]2COc3ccc(C)cc3N2)cc1	96531296	ZQTCJWAQTDZQQP-MRXNPFEDSA-N	253.345	4.103	0	40	CIAB	
COc1ccc2ccccc2c1C(=O)Cc1ccccc1	96887457	PYRXWEXFDJLCGN-UHFFFAOYSA-N	276.335	4.274	0	40	CIAB	
CCc1ccc2[nH]c(-c3ccccc3)c(C)c(=O)c2c1	128801428	HNWGSCWWGVGSRD-UHFFFAOYSA-N	263.340	4.066	0	40	CIAB	
CC(C)CN[C@@H](C)c1ccccc1OC1CCCC1	225159305	DSMSHQUUTMACJA-AWEZNQCLSA-N	261.409	4.315	0	40	CIAB	
O[C@@H](c1ccccc1)c1c(Cl)cc(Cl)nc1Cl	675082982	SZKSSCNYPWFRSP-NSHDSACASA-N	288.561	4.124	0	40	CIAB	
c1ccc(-c2c[n+](-c3ccccc3)c3n2CCCCC3)cc1	2684727	CBRIVXLHOMASMJ-UHFFFAOYSA-N	289.402	4.158	0	40	CIAB	
CC1(C)Cc2cccc(Oc3ncnc4sccc34)c2O1	3341228	BZRXVCPYFBZCNV-UHFFFAOYSA-N	298.367	4.197	0	40	CIAB	
Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(C)cc2C)c1	3524078	IBDSDDUMBIOQTD-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
C[C@H](Sc1nc(-c2ccccc2)cn1N)c1ccccc1	4251766	MGAOLRQFXNXRAQ-ZDUSSCGKSA-N	295.411	4.117	0	40	CIAB	
Cc1nc(Nc2ccc(Br)cc2)sc1C	6921832	YTECKRUDKHQRHF-UHFFFAOYSA-N	283.194	4.266	0	40	CIAB	
CCOc1c(Cl)cc(Cl)cc1CN[C@H](C)CC	8325921	OFTWSJKAWNCCOP-SECBINFHSA-N	276.207	4.280	0	40	CIAB	
COc1ccc(NCc2c(F)cccc2Cl)c(OC)c1	19903462	HAKTUXPMXNAPGT-UHFFFAOYSA-N	295.741	4.108	0	40	CIAB	
C[C@H]1CCCC[C@H]1Nc1ccc(C(F)(F)F)cc1N	20383677	XBWPJMKLEKKNMI-JOYOIKCWSA-N	272.314	4.278	0	40	CIAB	
C[C@H]1CCCC[C@@H]1NC(=O)Cc1cccc2ccccc12	21875381	CYQFZRGOYDWWFR-KSSFIOAISA-N	281.399	4.077	0	40	CIAB	
CC1(C)Cc2cccc(Oc3ncnc4ccsc34)c2O1	24717069	BECHVVJZUTYPOT-UHFFFAOYSA-N	298.367	4.197	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(Cl)cc2)c2cccnc12	31082459	OSELSCBLTSCIGF-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
C[C@H](CCc1ccccc1)Nc1nc2ccccc2o1	32907675	SALRHDKFVQOBJD-CYBMUJFWSA-N	266.344	4.261	0	40	CIAB	
COc1ccc(/C=C\c2nc3cc(C)ccc3o2)cc1	33798054	SIUNNQPGKNGTCU-POHAHGRESA-N	265.312	4.315	0	40	CIAB	
C[C@H](NC(=O)C1CCCC1)c1ccc(C(C)(C)C)cc1	43748607	CXKOTLIBPVNJMA-ZDUSSCGKSA-N	273.420	4.352	0	40	CIAB	
Cc1ccccc1NC(=O)N(C)Cc1sccc1C	48331563	RVBRXOMRFUNNPD-UHFFFAOYSA-N	274.389	4.029	0	40	CIAB	
CC(C)(C)c1n[nH]cc1/C=C/c1nc2ccccc2o1	48985045	CSZVEEVPQHRXAO-CMDGGOBGSA-N	267.332	4.019	0	40	CIAB	
Cc1ccccc1-c1cc(-c2ccccc2Cl)nc(N)n1	71977828	HAHNBMIOMQKVMK-UHFFFAOYSA-N	295.773	4.355	0	40	CIAB	
CCO[C@H](c1ccc(Br)cc1)C(C)C	72220310	UTFDDCVDAKPODL-LBPRGKRZSA-N	257.171	4.183	0	40	CIAB	
CC[C@H](N)c1cnc(SC2CCCCC2)cc1C	72223844	SGTSIJXBQDKNLY-AWEZNQCLSA-N	264.438	4.225	0	40	CIAB	
O=C(O)/C=C/c1ccc(-c2c(Cl)cccc2Cl)o1	83324751	FZOPPUXFUHCYNS-FNORWQNLSA-N	283.110	4.351	0	40	CIAB	
CC(C)(CCc1cc(Cl)sc1Cl)C(=O)O	83685886	QMQYVFGKPDZKHQ-UHFFFAOYSA-N	267.177	4.098	0	40	CIAB	
CO[C@H](C)c1nc(Cl)cc(-c2ccc(C)cc2C)n1	96529169	IFSAICWNXASGJY-LLVKDONJSA-N	276.767	4.121	0	40	CIAB	
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1CC(=O)Nc1ccccc1	104381750	PLWDQRHXYIEMTF-YDHLFZDLSA-N	257.377	4.088	0	40	CIAB	
C[C@@H](Nc1nccs1)c1ccc2c(c1)CCCC2	105791524	MSWMNHPQVPHKOT-LLVKDONJSA-N	258.390	4.195	0	40	CIAB	
CCCC[C@H](C(=O)O)N1c2ccccc2C(C)=CC1(C)C	223222708	CLYFYTAATXXJRY-MRXNPFEDSA-N	287.403	4.332	0	40	CIAB	
C[C@@H](Sc1ncco1)c1nc2ccccc2n1C(F)F	225445100	JAUYVWTWDJIDLA-MRVPVSSYSA-N	295.314	4.273	0	40	CIAB	
CCOc1ccc(NC(=O)C2(c3ccc(C)cc3)CC2)cc1	225940373	SHUAWRMQJKZIGN-UHFFFAOYSA-N	295.382	4.064	0	40	CIAB	
Cc1cc([C@@H](O)c2ccc(-c3ccccc3)cc2)ccc1N	226293564	LPQQASXOFBZBCQ-FQEVSTJZSA-N	289.378	4.326	0	40	CIAB	
CCOc1ccccc1N=c1[nH]c(C(C)(C)C)cs1	409049911	YPBAGJUMZJPWBW-UHFFFAOYSA-N	276.405	4.005	0	40	CIAB	
CCc1ccc(OC(=O)c2ccc(Cl)cc2)cc1	70786	HGDXHIXHAIOTAW-UHFFFAOYSA-N	260.720	4.122	0	40	CIAB	
Cc1ccc(C(=O)Oc2cc(C)c(Cl)c(C)c2)cc1	118093	UPZVQFBYLJFPBC-UHFFFAOYSA-N	274.747	4.484	0	40	CIAB	
COc1cc([C@@H]2C[C@@H]3C[C@H]2[C@@H](C)C3(C)C)ccc1O	1228765	NUEKYQUPPRJHFP-SAXRGWBVSA-N	260.377	4.187	0	40	CIAB	
CC(C)=C[C@H]1[C@H](C(=O)Nc2cccc(F)c2C)C1(C)C	1425377	HGFCECSWDKNXCJ-SWLSCSKDSA-N	275.367	4.311	0	40	CIAB	
C[C@H](CNC(=O)c1cccc2ccccc12)c1ccccc1	3085163	WIUJFIRQZYXHPE-OAHLLOKOSA-N	289.378	4.373	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)N2CCc3ccccc32)cc1	3200137	CBAKMPZXJQECGW-UHFFFAOYSA-N	279.383	4.187	0	40	CIAB	
OC(c1ccccc1)(c1ccccc1)[C@H]1C=CCCC1	3851210	LSCYPOSOETYKDJ-SFHVURJKSA-N	264.368	4.279	0	40	CIAB	biogenic
COc1cccc2c1CCC1=C2CC[C@H]2C[C@@H](O)CC[C@@]12C	4529714	MMEWPAVSFKMBDM-PJSUUKDQSA-N	298.426	4.356	0	40	CIAB	
Fc1ccc(Nc2ccc(-c3ccc(F)cc3)nn2)cc1	4968263	KIRJGAMLMFQPIX-UHFFFAOYSA-N	283.281	4.165	0	40	CIAB	
Cc1cc(C)nc(NC(=O)c2ccc(C(C)C)cc2)c1	5394255	OHFPTMUOOLVKFD-UHFFFAOYSA-N	268.360	4.074	0	40	CIAB	
C[C@@H]1CC(=O)N(c2ccccc2)N=C1c1ccc(Cl)cc1	5577113	RJYQDKGGAULKLD-GFCCVEGCSA-N	298.773	4.117	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)Cn1ccc2ccccc21	6266311	GKLILQNAXSENHF-UHFFFAOYSA-N	298.773	4.242	0	40	CIAB	
Cc1ccccc1CSCc1nnc(-c2ccccc2)o1	7784304	UWDCQYXMHVWRJT-UHFFFAOYSA-N	296.395	4.478	0	40	CIAB	
Cc1ccc(Cl)cc1Nc1ncnc2sccc12	7814651	UUULGHJVZVOONY-UHFFFAOYSA-N	275.764	4.397	0	40	CIAB	
C[C@H](NC(=O)c1cc2ccccc2[nH]1)c1ccc(Cl)cc1	8055567	FQEXBWVKKGTTKF-NSHDSACASA-N	298.773	4.312	0	40	CIAB	
Cc1ccccc1Oc1ccc(C(F)(F)F)cc1N	8702557	BOJOVWFHQXNSBW-UHFFFAOYSA-N	267.250	4.388	0	40	CIAB	
CSc1ccccc1NC(=O)c1cc2nc(C)ccc2o1	8793863	AGLJISBJWYTVDT-UHFFFAOYSA-N	298.367	4.110	0	40	CIAB	
C[C@@H](NC(=O)Nc1cccc2ccccc12)c1ccncc1	11006253	DKAMGDXUAOQBJA-CYBMUJFWSA-N	291.354	4.118	0	40	CIAB	
O=C(/C=C/c1cccc2cccnc12)NC1CCCCCC1	12800910	YUHBHEVMSKUVJJ-OUKQBFOZSA-N	294.398	4.087	0	40	CIAB	
c1ccc(C2(CNc3ncnc4sccc34)CCC2)cc1	12879154	XKTQSKLACHUIQB-UHFFFAOYSA-N	295.411	4.225	0	40	CIAB	
C[C@@H]1CCc2sc(C(=O)N(C)c3ccccc3)cc2C1	12887276	JWJIKFYNIDOFHN-GFCCVEGCSA-N	285.412	4.150	0	40	CIAB	
Cc1[nH]c2ccc(C(=O)N(C)Cc3ccccc3)cc2c1C	17333856	VDTRNDKSLSWSAP-UHFFFAOYSA-N	292.382	4.057	0	40	CIAB	
Cc1ccsc1C(=O)NC[C@@H](c1ccccc1)C(C)C	27635846	RRTRTNXDRWHOGG-OAHLLOKOSA-N	287.428	4.226	0	40	CIAB	
O=C(Nc1cc(Cl)cc(Cl)c1)OCC(F)(F)F	32628836	HALAIZZBDLJCAB-UHFFFAOYSA-N	288.052	4.104	0	40	CIAB	in-vitro
Cc1noc(C)c1NC(=O)N(CC(C)C)C1CCCCC1	71921481	JHRKCONCQGRGQL-UHFFFAOYSA-N	293.411	4.114	0	40	CIAB	
O[C@H](c1ccccc1)c1ccc(Sc2ccccc2)nc1	72225201	RQAPTARMAQIFNH-GOSISDBHSA-N	293.391	4.315	0	40	CIAB	
CC(C)(C)Sc1ccc([C@@H](O)c2ccccc2)cn1	72225747	FRXXUFDMIKHBEE-HNNXBMFYSA-N	273.401	4.054	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)c1ccc(F)c(Cl)c1	95916301	XDPFNLUGSADCEG-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
CCCCCSCNC(=O)NCSCCCCC	96675095	IAJQYESLORUFIJ-UHFFFAOYSA-N	292.514	4.047	0	40	CIAB	
Fc1cc(Br)cc(F)c1OC1CCCC1	224025414	HEACEHLBGMSEKJ-UHFFFAOYSA-N	277.108	4.049	0	40	CIAB	
Cc1ccc(NC(=O)CCc2ccc(C)c(C)c2)cc1	224102127	KOWZZJBWJYXULH-UHFFFAOYSA-N	267.372	4.183	0	40	CIAB	
CC[C@@H](NC(=O)Cc1ccccc1F)c1ccc(C)c(C)c1	225449781	DCLVEKCTVRTHDU-GOSISDBHSA-N	299.389	4.253	0	40	CIAB	
Cc1ccc2nc(Cc3cc(F)ccc3F)oc2c1	228947042	QSUZMTHUZSMPQS-UHFFFAOYSA-N	259.255	4.005	0	40	CIAB	
Cc1cccc(Cc2c(Cl)ncnc2C(F)(F)F)c1	257198316	YVDYHHBSDOWZJU-UHFFFAOYSA-N	286.684	4.048	0	40	CIAB	
CCCCN1c2c(OC)cc(C=O)cc2[C@H](C)CC1(C)C	260622397	TYQXNTFZXRMBFJ-CYBMUJFWSA-N	289.419	4.400	0	40	CIAB	
CC(C)Oc1ccccc1C(=O)C(Cl)(Cl)Cl	382736369	XFZFAAUYRJZWQX-UHFFFAOYSA-N	281.566	4.027	0	40	CIAB	
Cc1ccc(OC(=O)c2ccc3sc(C)nc3c2)cc1	408978220	LKHJUMGSEKRTJL-UHFFFAOYSA-N	283.352	4.132	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(C)c(C)c2)c(C)c1	362012	GZWFPYDBXBWNNL-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
Clc1ccc(COc2cccc3cccnc23)cc1	530222	BSTXFBOMRNSEMH-UHFFFAOYSA-N	269.731	4.467	0	40	CIAB	
O=C(O)CSc1cc(-c2ccccc2)nc2ccccc12	1591899	OHRMHLAHQBYLPM-UHFFFAOYSA-N	295.363	4.079	0	40	CIAB	in-vitro
Cc1ccc(CCC(=O)c2ccc(F)cc2F)cc1C	2517671	WBSAJTWINKVUNK-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
Cc1cc(Cl)cc2sc(NC(=O)c3ccco3)nc12	4264259	AEOFSMBPFVKJKT-UHFFFAOYSA-N	292.747	4.103	0	40	CIAB	
Cc1cc(C)c2c(C(C)(C)C)nn(-c3ccccc3)c2n1	5274818	JMBLCWHIMMLNSH-UHFFFAOYSA-N	279.387	4.335	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)Nc1ccccc1OC	5421214	YBLSBESUVMFEFF-ZDUSSCGKSA-N	278.396	4.033	0	40	CIAB	
CSc1cccc(NC(=O)/C=C/c2ccc(C)cc2)c1	5560239	CEZRWOPQIZRGMR-ZHACJKMWSA-N	283.396	4.369	0	40	CIAB	
COc1cccc(CNCC(C)C)c1OCc1ccccc1	6375951	PCVYFTDEZJXGBR-UHFFFAOYSA-N	299.414	4.020	0	40	CIAB	
Clc1ccc2nc(CSc3ccccc3)cn2c1	6566917	CRDFONUBVPHKSJ-UHFFFAOYSA-N	274.776	4.280	0	40	CIAB	
CC(C)Sc1ccccc1C(=O)N(C)Cc1ccccc1	8495619	DYLZPYCRSLGVQZ-UHFFFAOYSA-N	299.439	4.459	0	40	CIAB	
CCc1ccc2ncnc(N[C@@H](C)c3ccccc3)c2c1	32541088	ARPRZBOADHYWAT-ZDUSSCGKSA-N	277.371	4.365	0	40	CIAB	
O=C(Cc1ccccc1)c1ccc(Br)cc1F	38127037	UVEXJHSOMHVYQE-UHFFFAOYSA-N	293.135	4.014	0	40	CIAB	
Cc1cc2nc(-c3ccc4nc(N)sc4c3)oc2cc1C	40542383	WJCBMNRBDNOCFA-UHFFFAOYSA-N	295.367	4.304	0	40	CIAB	
Cc1ccc(CCC(=O)c2ccc(C)cc2C)cc1	43212041	XLSABHJLIZYCSO-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
CC(C)N1CCCC[C@@H]1c1cnc2ccccc2c1	72219585	LVKCVAIJSUIBGH-QGZVFWFLSA-N	254.377	4.170	0	40	CIAB	
Cc1cc(O)c(C(C)C)cc1NC(=O)[C@@H]1C[C@H]1c1ccco1	88466321	FBJYMGLEDVIGCA-ZIAGYGMSSA-N	299.370	4.159	0	40	CIAB	
O=C(c1ccc(-c2cccc(F)c2)cc1)C(F)(F)F	95728894	XVSGILKCPPZBGK-UHFFFAOYSA-N	268.209	4.238	0	40	CIAB	
CC(C)CN(Cc1ccccc1S)CC(C)C	95740018	NCWQMNVLYWNIEQ-UHFFFAOYSA-N	251.439	4.089	0	40	CIAB	
O=C(CC(=O)c1ccccc1Cl)c1ccccc1Cl	100803476	QQYQUUADLMHXNW-UHFFFAOYSA-N	293.149	4.449	0	40	CIAB	
Cc1ccccc1Oc1cccc([C@H]2CCC(=O)CC2=O)c1	100936022	ZOJJPUXCZRUWGV-QGZVFWFLSA-N	294.350	4.193	0	40	CIAB	
Cc1ccc(C)c(CC(=O)Nc2c(C)cccc2C)c1	102717739	VFVBMIJKIJFLHW-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
C=C(C)c1cc(Br)cc(Br)c1	165552467	OYYQTIRWZFRWSI-UHFFFAOYSA-N	275.971	4.245	0	40	CIAB	
Cc1ccc(C)c([C@H](C)NC(=O)Cc2ccc(C)c(C)c2)c1	218804120	KQLBAAVCJQPPOU-KRWDZBQOSA-N	295.426	4.340	0	40	CIAB	
Cc1nc(-c2cccc(F)c2)sc1C(F)(F)F	259337366	PGVXBBOSUPHSIR-UHFFFAOYSA-N	261.243	4.276	0	40	CIAB	
O=C(c1ccc(F)c(Cl)c1)C(Cl)(Cl)Cl	306730337	DXHOFMZMQNORIO-UHFFFAOYSA-N	275.921	4.032	0	40	CIAB	
CCCCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O	409213771	TVBRFGKWZPOAJC-RAXLEYEMSA-N	293.363	4.052	0	40	CIAB	
Cc1sc2nc(SCCC(C)C)nc(N)c2c1C	200243	IXRUSWWXMPYUPP-UHFFFAOYSA-N	281.450	4.029	0	40	CIAB	
CC(C)CC(=O)Nc1c(-c2cccs2)nc2ccccn12	377175	QARHXNRTIVUCOP-UHFFFAOYSA-N	299.399	4.047	0	40	CIAB	
c1ccc(CSc2nnc(-c3cccs3)o2)cc1	421723	CMTNYXHIMNMZNX-UHFFFAOYSA-N	274.370	4.090	0	40	CIAB	
Cc1nc2ccccc2nc1Sc1ccccc1	477385	IIJHZXBNDCORDG-UHFFFAOYSA-N	252.342	4.089	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc(C(C)C)cc2)c1	483302	ICAVFEYKPGUIJF-UHFFFAOYSA-N	253.345	4.371	0	40	CIAB	
O=C(CC1CCC1)Nc1cccc2c1-c1ccccc1C2=O	969214	AHDACAWJXZZKDM-UHFFFAOYSA-N	291.350	4.027	0	40	CIAB	
CCc1cc(=O)oc2c(C)c(OCc3ccccc3)ccc12	3245562	SPQRRIZFPKAVPP-UHFFFAOYSA-N	294.350	4.243	0	40	CIAB	
O=C(OCc1c(Cl)cccc1Cl)c1ccccc1O	3308560	CXNVECYFSMAPRL-UHFFFAOYSA-N	297.137	4.056	0	40	CIAB	
CSCc1ccc(C(=O)Nc2cccc(C)c2C)cc1	3422915	KKGRBIMGYGYERK-UHFFFAOYSA-N	285.412	4.419	0	40	CIAB	
C[C@@H]1C(O)[C@@H](C)[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	4119599	TUHNPNHADQMPAJ-LNMJFAINSA-N	295.426	4.048	0	40	CIAB	
CCOC(=O)c1cc2cc(Oc3cccc(C)c3)ccc2[nH]1	4690820	WNYLVBOUDXCLJI-UHFFFAOYSA-N	295.338	4.445	0	40	CIAB	
COc1ccc(Cn2c(C(C)C)nc3ccccc32)cc1F	6566959	CRZXWCZTELDVDM-UHFFFAOYSA-N	298.361	4.356	0	40	CIAB	
O=C(O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1	11955788	NCPJMYHBNJYQDB-UHFFFAOYSA-N	283.110	4.484	0	40	CIAB	
Nc1cc(C(F)(F)F)ccc1Oc1ccc(F)cc1F	14629536	VBSFTIKLKVUSNJ-UHFFFAOYSA-N	289.203	4.358	0	40	CIAB	
Cc1ccc(F)c(NC(=O)c2ccccc2C(F)(F)F)c1	15965266	JVGACMGBAOEXIZ-UHFFFAOYSA-N	297.251	4.405	0	40	CIAB	
C(=C1/CNC/C(=C/c2ccccc2)C1)\c1ccccc1	17380113	VJVSOFFOHNGRHQ-GDAWTGGTSA-N	261.368	4.147	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1Cc1ccc(F)c2cccnc12	24678474	BQMJXWQTZYAXFQ-CYBMUJFWSA-N	292.357	4.325	0	40	CIAB	
O=C(Nc1ccccn1)c1ccc(C2CCCCC2)cc1	24925087	FISNGZBEFGCHFN-UHFFFAOYSA-N	280.371	4.382	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc3c(c2)OC(C)(C)O3)c(C)c1	32931706	CLVRVPDUWUSSCB-UHFFFAOYSA-N	297.354	4.063	0	40	CIAB	
Cc1cc(NC(=O)c2cccc(Cl)c2)ccc1F	34003073	CNGBVOYMULHFLP-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C	45189795	LDRYEHCQZJVCHB-UHFFFAOYSA-N	277.371	4.306	0	40	CIAB	
C[C@@H](Cc1ccccc1Cl)NC(=O)Nc1ccccc1	48311984	LJTCRZJJBMBSHR-LBPRGKRZSA-N	288.778	4.093	0	40	CIAB	
CSc1nccn1Cc1c(C)ccc2ccccc12	59483508	MICJBKZXBSRZDD-UHFFFAOYSA-N	268.385	4.115	0	40	CIAB	
CC(C)NC(=O)c1ccc(CSc2ccccc2)cc1	70705644	PLJACHUEXWFVRQ-UHFFFAOYSA-N	285.412	4.117	0	40	CIAB	
O=Cc1ccc(Oc2cccc(Cl)c2Cl)o1	72228395	GBYVULUWVIXWCC-UHFFFAOYSA-N	257.072	4.191	0	40	CIAB	
CC(C)(C)[C@H]1CC(O)=Nc2c1cnn2Cc1cccs1	72405780	HMHXTMCKIBCRDF-LBPRGKRZSA-N	289.404	4.114	0	40	CIAB	
CC[C@@H]1CC[C@@H](C)N1C(=O)CSCc1ccc(C)cc1	95983483	GTCIBXMYNYDPJD-GDBMZVCRSA-N	291.460	4.018	0	40	CIAB	
CCCCOCC1(c2cccc(Br)c2)CC1	96515639	YNSRLORUDJRFAR-UHFFFAOYSA-N	283.209	4.297	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)C[C@@H]2C(=O)Oc1ccccc1	100363108	QGHVPPACUKWENT-ZQIUZPCESA-N	258.361	4.054	0	40	CIAB	
CCCCc1ccc(NC(=O)Cc2ccccc2F)cc1	225446034	VINMVDODOHATDZ-UHFFFAOYSA-N	285.362	4.350	0	40	CIAB	
CC[C@H](NC(=O)Cc1ccccc1F)c1ccc(C)c(C)c1	225449815	DCLVEKCTVRTHDU-SFHVURJKSA-N	299.389	4.253	0	40	CIAB	
CCC[C@H](C)C(=O)c1ccc(Br)c(F)c1	233326544	YVFIKGISMOGSGE-QMMMGPOBSA-N	273.145	4.207	0	40	CIAB	
CC(C)Cc1ccc(C(=O)COc2ccccc2)cc1	575242983	NKGUUNCWAMFSOU-UHFFFAOYSA-N	268.356	4.147	0	40	CIAB	
CCCCOC(=O)Nc1c(C)cc(C)cc1Cl	1777586	BLNCIVCOFXWPRK-UHFFFAOYSA-N	255.745	4.305	0	40	CIAB	
Cc1ccc(SCC(=O)N[C@H]2CCCC[C@@H]2C)c(C)c1	2621655	NQGDHPZXFNMYBB-ZFWWWQNUSA-N	291.460	4.090	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)c1ccc2ccccc2n1	2630272	IYMIYEZJENEZJQ-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
Sc1nc(C2CCCCC2)n(-c2ccccc2Cl)n1	3280859	PCUJANZMXNREPJ-UHFFFAOYSA-N	293.823	4.257	0	40	CIAB	
Clc1cccc(Cl)c1Cn1ccc(C2CC2)n1	6240273	VEZDWISOSWOBQD-UHFFFAOYSA-N	267.159	4.116	0	40	CIAB	
Cc1cccc(OCCn2c(C)nc3cc(C)c(C)cc32)c1	6767816	JVCQIVRTRHBAER-UHFFFAOYSA-N	294.398	4.349	0	40	CIAB	
Cc1c(C(=O)Nc2nccs2)sc2cccc(F)c12	7667076	CVPMDYFUEITPFN-UHFFFAOYSA-N	292.360	4.058	0	40	CIAB	
Cc1cccc(NC(=O)C[C@@H](C)c2ccccc2)c1	8132372	PUJVNUBXXHVMKT-CQSZACIVSA-N	253.345	4.127	0	40	CIAB	
CSc1nccc(SCc2cccc(Cl)c2)n1	8716908	ZJYHXNNJUPBVGP-UHFFFAOYSA-N	282.821	4.144	0	40	CIAB	
Cc1c2c(nc3cc4c(cc13)OCO4)CCc1ccccc1-2	12970561	GNEIDHHYMQHKAJ-UHFFFAOYSA-N	289.334	4.038	0	40	CIAB	
COc1ccccc1NC(=O)c1cc2ccccc2s1	12995092	MXYKQJVUXFTQMS-UHFFFAOYSA-N	283.352	4.162	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1	14396891	HIHVYNBFBUFUGJ-UONOGXRCSA-N	291.435	4.056	0	40	CIAB	
O=C(Cc1cccc(F)c1)Nc1ccc(Cl)cc1Cl	14495438	SBPNLYHCHUCICN-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
Cc1ccccc1NC(=O)N1CCC[C@H]1c1ccsc1	40527906	NAERZTXHLWMPGQ-HNNXBMFYSA-N	286.400	4.426	0	40	CIAB	
Cc1ccc(Nc2cc(C)c(Br)cn2)cc1	42784027	PAFZAKULGBLXHU-UHFFFAOYSA-N	277.165	4.205	0	40	CIAB	
O=C1CCC[C@H](Sc2ccc(Br)cc2)C1	82818364	MUBONWHEULQQHP-LBPRGKRZSA-N	285.206	4.053	0	40	CIAB	
CCOc1ccc(-c2cc(-c3ccc(F)cc3)[nH]n2)cc1	95094753	QCPFOJCHZWCKEE-UHFFFAOYSA-N	282.318	4.282	0	40	CIAB	
S=C(Nc1cccc2ccccc12)N[C@@H]1C[C@H]2CC[C@H]1C2	254814536	OMWWVGUBVWLNCY-RVSPLBMKSA-N	296.439	4.315	0	40	CIAB	
O=C(COCc1ccccc1)c1cccc(C(F)(F)F)c1	382713954	IWYNACMJXJGGBT-UHFFFAOYSA-N	294.272	4.105	0	40	CIAB	
Cc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)c1	339705	LSQXBUHXQOSHNY-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2ccc(C)c(C)c2)c1	514797	JDUWTAUQCRTYLI-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)Nc1cc(F)ccc1C	3566236	BSMLAHFVHQVVIY-UHFFFAOYSA-N	293.725	4.048	0	40	CIAB	
CC(C)Cc1ccc([C@@H](C)C(=O)NC2CCCC2)cc1	4666410	LUTAPXIXQNTBQR-CQSZACIVSA-N	273.420	4.047	0	40	CIAB	
CCCS[C@H]1c2ccccc2C(=O)N1Cc1ccccc1	4672132	FHHQODAUDUNTRL-SFHVURJKSA-N	297.423	4.484	0	40	CIAB	
CCCNC(=O)c1sc2cc(C)ccc2c1Cl	6043303	JOVBUDYHCGUSOT-UHFFFAOYSA-N	267.781	4.003	0	40	CIAB	
CCCOc1ccc(-c2nc3ccccc3[nH]2)cc1	6187101	AGSYKXRBABATDL-UHFFFAOYSA-N	252.317	4.019	0	40	CIAB	
CC(=O)Nc1ccccc1SCc1cccc(F)c1	6296196	IBGIXJDCVLQOPR-UHFFFAOYSA-N	275.348	4.076	0	40	CIAB	
Cc1ccc(OCCSc2nc3ccccc3[nH]2)c(C)c1	11735096	MQHBNXUXIZPGAD-UHFFFAOYSA-N	298.411	4.351	0	40	CIAB	
CC(C)(C)C1CCC(C(=O)Nc2ccccc2O)CC1	12735221	ADRAFKCEXRBHQR-UHFFFAOYSA-N	275.392	4.183	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)CCc1ccccc1F	19162468	XYFTVPWTBJHDTA-UHFFFAOYSA-N	291.753	4.359	0	40	CIAB	
O=C(Nc1ccccc1-c1ccccc1)c1ccccc1O	20260140	QUXDGLXARULUEL-UHFFFAOYSA-N	289.334	4.312	0	40	CIAB	
COc1ccccc1C(=O)N[C@H](CC(C)C)c1ccccc1	21835400	DRNFHMQDMQAUTN-QGZVFWFLSA-N	297.398	4.212	0	40	CIAB	
Cc1ccc(NC(=O)Cc2cc(C)ccc2C)c(C)c1	30848274	SBSQKHYRZXQIPU-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
CC(C)Oc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cn1	32487368	XCXHKKXBUCJWSM-UHFFFAOYSA-N	298.386	4.245	0	40	CIAB	
Cc1cc(C(=O)N2CCC[C@H]2c2ccsc2)sc1C	36391417	XNUHSIKWQCKGQX-ZDUSSCGKSA-N	291.441	4.404	0	40	CIAB	
CCc1ccc(C(=O)c2ccc(F)cc2Cl)cc1	37358186	DLDDCPYLCSAALJ-UHFFFAOYSA-N	262.711	4.273	0	40	CIAB	
Clc1ccc(-c2nc(Cl)c3c(n2)CCC3)s1	42400339	DLJLHOKNOAHLGQ-UHFFFAOYSA-N	271.172	4.001	0	40	CIAB	in-vitro
CSc1ccc(NC(=O)N(CC(C)C)C2CC2)cc1	43856028	WAQDANVSJCKLPE-UHFFFAOYSA-N	278.421	4.061	0	40	CIAB	
C[C@H](c1ccncc1)N(C)C(=O)c1cc2ccccc2s1	69951830	MIAWEBNYGCBRPC-GFCCVEGCSA-N	296.395	4.130	0	40	CIAB	
Cc1cc(C(=O)C(F)(F)F)ccc1OCCC(C)C	95732774	XOMXFSRHCYHRCI-UHFFFAOYSA-N	274.282	4.165	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)[C@@H](C)c1ccccc1	96319176	VZWXFIWOPXVSOV-LBPRGKRZSA-N	273.763	4.391	0	40	CIAB	
Cc1nnc([C@@H](C)Nc2cccc(CSC(C)C)c2)o1	96437117	PZCRQDMEZVYBTB-LLVKDONJSA-N	291.420	4.193	0	40	CIAB	
COc1cc(Cl)c2[nH]c(-c3ccccc3C)nc2c1	216912608	QTQAGIIJSPZUEO-UHFFFAOYSA-N	272.735	4.200	0	40	CIAB	
C/C=C(\C)[C@@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/CC(=O)O	514288159	RSPXKHIGUUKIRP-NVIGNYEYSA-N	292.419	4.263	0	40	CIAB	biogenic,in-vitro
CC[C@H](C(=O)c1ccc(F)cc1OC)c1ccccc1	575357707	SXOYCGYRZAHSET-AWEZNQCLSA-N	272.319	4.211	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(Cl)s1	1775995814	KDAXEOBZHQIWFU-PHIMTYICSA-N	281.808	4.115	0	40	CIAB	
CSc1ccccc1Nc1cc(C(F)F)nc(C)n1	1888881976	DVBBVNVYMUAEQD-UHFFFAOYSA-N	281.331	4.188	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1cccc(OC(F)F)c1	375150	HXVSXARRXFXHSK-UHFFFAOYSA-N	291.297	4.157	0	40	CIAB	
CCOc1ccc(-c2nnc(-c3ccccc3C)o2)cc1	422643	VCKIOOVKRMOVBZ-UHFFFAOYSA-N	280.327	4.111	0	40	CIAB	
CCc1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2	5096775	KENGIDAPYSEZSF-UHFFFAOYSA-N	283.415	4.404	0	40	CIAB	
C[C@H](CC(=O)[C@@H]1[C@H](C)C=CCC1(C)C)NCc1ccccc1	5151606	QMLSZOCKIAJRPY-MDZRGWNJSA-N	299.458	4.362	0	40	CIAB	
CCOc1cc2c(cc1C/C=C\c1ccccc1)OCO2	5495914	FBQPAMZWIUWMPA-TWGQIWQCSA-N	282.339	4.070	0	40	CIAB	
Cc1ccc(C)c(NC(=S)N(C)Cc2ccccc2)c1	5559584	UZEOKVCPASJSIJ-UHFFFAOYSA-N	284.428	4.132	0	40	CIAB	
Cc1cc(C)cc(NC(=S)NCCC2=CCCCC2)c1	6963044	QSNICOWPSVMVTD-UHFFFAOYSA-N	288.460	4.480	0	40	CIAB	
CC[C@@H](NC(=S)Nc1ccc(F)cc1)c1ccccc1	8079202	BRPASJAZEDUQFP-OAHLLOKOSA-N	288.391	4.263	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)Nc2cccc(OC)c2)cc1	8087337	DWJVYZZCYCUERY-ZDUSSCGKSA-N	298.386	4.140	0	40	CIAB	
CCCOc1ccccc1C(=O)Nc1cc(C)cc(C)c1	8560945	GIAIYDQPJXOLTR-UHFFFAOYSA-N	283.371	4.345	0	40	CIAB	
CC(C)CC(=O)Nc1ccc(NC(=O)CC(C)(C)C)cc1	12866268	ZGCKUVKBJTULMY-UHFFFAOYSA-N	290.407	4.046	0	40	CIAB	
CCCc1cc(C(=O)NCc2cccs2)sc1C	14240767	NOCUPQMFDLEMJE-UHFFFAOYSA-N	279.430	4.001	0	40	CIAB	
COc1c(C)cccc1C(=O)Nc1cccc(Cl)c1C	14258238	ARJGJHRRAHVLIU-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
CC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)cc1	16467383	CMVAXVDVVREIPX-CVEARBPZSA-N	285.387	4.066	0	40	CIAB	
CCOc1ccccc1NC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C	16468158	MIDSRWYXLOYKNE-BBRMVZONSA-N	287.403	4.262	0	40	CIAB	
Brc1ccccc1NCc1cccs1	19922544	PZYMVTNBGQHRAT-UHFFFAOYSA-N	268.179	4.123	0	40	CIAB	
CCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1	20436805	FBQYIUSNUVEVCF-UHFFFAOYSA-N	275.735	4.481	0	40	CIAB	
Cc1ccc(C)c(CC(=O)Nc2cc(Cl)ccc2C)c1	30848976	GLGBDVZTOUHGGF-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
CC(C)(C)c1nc2cc(NC(=O)C[C@@H]3C=CCC3)ccc2o1	33215714	XIVYXVHGGVHVOC-GFCCVEGCSA-N	298.386	4.420	0	40	CIAB	
CC(C)C(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1	36037087	DSKPWZFRTLCJLC-CQSZACIVSA-N	267.372	4.187	0	40	CIAB	
O=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c2ccccc12	37361386	LOXUAGHIHOOBCG-UHFFFAOYSA-N	289.256	4.418	0	40	CIAB	
Clc1ccccc1[C@H]1CCCN1CCc1ccncc1	40153672	YPFUYYZYOXYRPT-QGZVFWFLSA-N	286.806	4.115	0	40	CIAB	
O=C(COCc1ccccc1)c1cc(Cl)ccc1Cl	50159277	LWAGWPLTSRZURD-UHFFFAOYSA-N	295.165	4.393	0	40	CIAB	
COc1cc2nccc(Nc3ccc(F)cc3)c2cc1OC	65005262	CLDAFGJSRVCWQY-UHFFFAOYSA-N	298.317	4.135	0	40	CIAB	
CNc1cc(C)c([C@H]2CCCCN2Cc2ccccc2)cn1	72219067	MKWPFDBVPAKCRL-GOSISDBHSA-N	295.430	4.159	0	40	CIAB	
O=C(CC1CCCCC1)Nc1ccc2[nH]ccc2c1	78677792	HFNIIIXYQVMCRP-UHFFFAOYSA-N	256.349	4.077	0	40	CIAB	
Fc1cccc2c(Cl)c(Cl)c(Cl)nc12	95098211	OHTNRVDIRXVPRH-UHFFFAOYSA-N	250.487	4.334	0	40	CIAB	
CCOc1ccccc1C(=O)c1cc(Cl)ccc1C	95916587	LHCIWTGJGQQSKQ-UHFFFAOYSA-N	274.747	4.278	0	40	CIAB	
CCCn1cc(N[C@H](C)c2cnc3ccsc3c2)cn1	96494892	SJBRMNBOTYCGBY-LLVKDONJSA-N	286.404	4.076	0	40	CIAB	
CCCCN1CCC[C@@H]1c1cccnc1N[C@H](C)CC	108368504	KEFNVNQXCGLYGE-GDBMZVCRSA-N	275.440	4.229	0	40	CIAB	
CCCN1c2cc(C)c(C=O)cc2[C@@H](C)CC1(C)C	113804313	JFXBAKNXAQWLGE-ZDUSSCGKSA-N	259.393	4.310	0	40	CIAB	
CCCN1c2cc(OC)c(C=O)cc2[C@@H](C)CC1(C)C	113810082	RHSYUEOCHUCFIH-LBPRGKRZSA-N	275.392	4.010	0	40	CIAB	
Cc1ccnc(Nc2ccc(Br)cc2C)c1	199715741	OPKOEXLRWHYYCA-UHFFFAOYSA-N	277.165	4.205	0	40	CIAB	
OCc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1	216796837	VSNQWAWKDVWEQE-UHFFFAOYSA-N	294.137	4.294	0	40	CIAB	
C[C@@H]1[C@@H](NC(=O)c2ccccc2C(F)(F)F)CCC[C@H]1C	252581803	MQDUYTBGLOLFSA-SUNKGSAMSA-N	299.336	4.260	0	40	CIAB	
CC[C@@H](C(=O)c1cc(F)c(F)cc1OC)c1ccccc1	575358050	GHIKHXOVPPCLFY-GFCCVEGCSA-N	290.309	4.350	0	40	CIAB	
Cc1ccc([C@H](O)c2ccc(C(F)(F)F)cc2)cc1	339276	APVMZGGPSHYZSH-AWEZNQCLSA-N	266.262	4.096	0	40	CIAB	
Cc1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1	530404	YFQXFUXZUBVPRZ-UHFFFAOYSA-N	298.415	4.209	0	40	CIAB	
CC(C)Cn1c(-c2ccccc2)nc2ccccc21	1473064	OORDLVUSBXVJKM-UHFFFAOYSA-N	250.345	4.359	0	40	CIAB	
O=C(SCc1oc2ccccc2c1O)c1ccccc1	1563695	ILMRCBZIORWVNP-UHFFFAOYSA-N	284.336	4.212	0	40	CIAB	
CN(Cc1ccccc1)C(=S)Nc1ccccc1Cl	3209069	HCAPOZLUEWOKFJ-UHFFFAOYSA-N	290.819	4.169	0	40	CIAB	
Fc1ccc(Cn2c([C@@H]3CCCO3)nc3ccccc32)cc1	4386859	QTDFFKZTRKIJIN-KRWDZBQOSA-N	296.345	4.075	0	40	CIAB	
CC(C)[C@H]1O[C@H]([C@@H](C)c2ccccc2)OCC1(C)C	4723100	CPWDBSWFAGSNKH-NUEKZKHPSA-N	262.393	4.214	0	40	CIAB	
CCC(CC)C(=O)Nc1ccc(-c2nc(C)c(C)o2)cc1	6050671	KBWBBIDKDUWIRE-UHFFFAOYSA-N	286.375	4.333	0	40	CIAB	
C[C@@H]1CCC[C@H](NC(=O)CCc2c[nH]c3ccccc23)[C@@H]1C	12976782	BAOGBLAGVWELRM-CPUCHLNUSA-N	298.430	4.041	0	40	CIAB	
c1ccc2c(CSC3=N[C@@H]4CCCC[C@H]4N3)cccc2c1	14196653	KSTUIFLQOLGARF-IAGOWNOFSA-N	296.439	4.343	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1cccc(C)c1OC	14258150	WFYMHFQZEWMXQR-UHFFFAOYSA-N	283.371	4.127	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=O)c1ccc(Cl)cc1F	14261904	FIKLYTMZEMKLPE-NSHDSACASA-N	291.753	4.279	0	40	CIAB	
COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1F	16598890	YZLGVGAYMVMORS-UHFFFAOYSA-N	295.313	4.240	0	40	CIAB	
O=C(O)c1ccccc1Sc1nc2ccccc2s1	19806410	RSFSBNHJDVCNOC-UHFFFAOYSA-N	287.365	4.146	0	40	CIAB	
CC[C@H](Oc1cccc(C)c1)C(=O)N[C@@H](C)c1ccccc1	19932820	ANAFUFDGHAZVBU-YJBOKZPZSA-N	297.398	4.030	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1	22538004	IYUBVCBGENDVLI-INIZCTEOSA-N	281.399	4.411	0	40	CIAB	
CCCOc1ccc(CNc2ccccc2)cc1OC	32119497	GEAWBJVZPRPQPL-UHFFFAOYSA-N	271.360	4.096	0	40	CIAB	
CC(C)=CC(=O)N[C@@H](c1cccs1)C1CCCC1	32398276	PFOYBRSUFRVAAM-OAHLLOKOSA-N	263.406	4.062	0	40	CIAB	
O=C(Nc1ccccc1)c1occc1-c1ccccc1	32784505	SDYLGTNJTARTHS-UHFFFAOYSA-N	263.296	4.199	0	40	CIAB	
C[C@@H]1CCC[C@H](NC(=O)Cc2cccc3ccccc23)[C@@H]1C	36350783	DKHQGZKYJKADBF-CLCXKQKWSA-N	295.426	4.323	0	40	CIAB	
Cc1ccccc1C(=O)c1c[nH]c2cc(Cl)ccc12	36947565	OPKYLLYKAOPSMY-UHFFFAOYSA-N	269.731	4.361	0	40	CIAB	
CCn1c(-c2ccc(O)cc2)nc2cc(Cl)ccc21	37440951	XAAFPJMYVUGVLK-UHFFFAOYSA-N	272.735	4.082	0	40	CIAB	
CCN1CCCC[C@@H]1c1cccnc1NC1CCCCC1	72214034	ZEQKWGGYHDFALS-QGZVFWFLSA-N	287.451	4.373	0	40	CIAB	
Cc1cc([C@H](N)c2ccccc2)cnc1Nc1ccccc1	72222285	RWNMZUBTIRTPGP-GOSISDBHSA-N	289.382	4.182	0	40	CIAB	
O=C(Nc1nccs1)c1cc(-c2cccs2)cs1	72243217	KPVTXKOUSCHSMI-UHFFFAOYSA-N	292.410	4.185	0	40	CIAB	
Cc1ccc(C(=O)NCc2ccc(C(C)(C)C)cc2)cc1	96111298	PFYSGWSITDNJRY-UHFFFAOYSA-N	281.399	4.223	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)c1nn(-c3ccccc3)cc12	100367237	VVPMADGORGSUFT-YOEHRIQHSA-N	252.361	4.047	0	40	CIAB	
C[C@]12CC[C@H]3[C@@H](C(=O)C[C@H]4CCCC[C@]34C)[C@@H]1CCC2=O	118914986	JBPKEBAGOTVAFP-HURAPSJPSA-N	288.431	4.167	0	40	CIAB	
C[C@@]12CCC[C@H]1[C@@H]1CC(=O)[C@H]3CCCC[C@]3(C)[C@H]1C(=O)C2	118928342	ICBIOLLECSYIJU-KSMUWFOTSA-N	288.431	4.167	0	40	CIAB	
CC[C@@H](C)N1c2c(OC)cc(C=O)cc2[C@H](C)CC1(C)C	260619584	OBSVVJOTFIEWMI-CHWSQXEVSA-N	289.419	4.398	0	40	CIAB	
c1cnc2ccc(NCc3ccnc4ccccc34)cc2c1	378899676	XUFPJMGJSCBZKH-UHFFFAOYSA-N	285.350	4.395	0	40	CIAB	
CCC(C)(C)c1ccc(CN[C@@H](C)C2CCOCC2)cc1	508993257	YPBIVTOPOXSSKB-HNNXBMFYSA-N	289.463	4.279	0	40	CIAB	
Brc1ccc([C@H]2C[C@H]2Cn2cccc2)cc1	575421894	CGOLTLAOEJCHSD-GXTWGEPZSA-N	276.177	4.054	0	40	CIAB	
C[C@H](c1ccccc1)c1nc(-c2ccc(Cl)cc2)n[nH]1	642882581	OQGNMFIKJUXQLQ-LLVKDONJSA-N	283.762	4.277	0	40	CIAB	
C[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1	63930	ORWAYKQYUDGYBX-CNELAYHGSA-N	285.774	4.231	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(F)cc1F	514120	UDMXUXNXDZIZSH-FPYGCLRLSA-N	293.700	4.270	0	40	CIAB	
Cc1ccc(S/C=C/C(=O)Nc2ccccc2)cc1	1623415	CSGJDCWORJRCAW-VAWYXSNFSA-N	269.369	4.240	0	40	CIAB	
CCCC[C@@](Cc1ccccc1)(C(=O)O)c1ccccc1	1631151	AWAOIGUKCPMZAO-IBGZPJMESA-N	282.383	4.442	0	40	CIAB	
Cc1cccc(Sc2c(C=O)c3ccccc3n2C)c1	2243954	UEQWWHWKGOGHIM-UHFFFAOYSA-N	281.380	4.450	0	40	CIAB	
FC(F)Oc1cccc(-c2nnc(-c3cccs3)o2)c1	2803959	ADYHPBBOWJTDSD-UHFFFAOYSA-N	294.282	4.067	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc3nc(C)sc3c2)c1	3066777	WHTIKJKWCQTGBZ-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
CC[C@]1(O)CC[C@H](c2ccccc2)c2ccccc21	3847802	HNIDHVIGGDRRHP-QAPCUYQASA-N	252.357	4.210	0	40	CIAB	biogenic
COc1ccc(Nc2nc(Cl)nc3ccccc23)cc1	4550638	RIZSNWUCMWZSKH-UHFFFAOYSA-N	285.734	4.035	0	40	CIAB	
CCCCC[C@@H]1CCCCN1C(=O)OCCCC	4901255	RSBACHPLQXHOSC-CQSZACIVSA-N	255.402	4.358	0	40	CIAB	
CC[C@@H](C)NCc1ccccc1OCc1ccc(F)cc1	5907302	KAAYIFLLVUNKHC-CQSZACIVSA-N	287.378	4.293	0	40	CIAB	
COc1ccc(-c2csc(-c3ccccn3)n2)cc1F	7274327	VSORFEMUACFUTE-UHFFFAOYSA-N	286.331	4.020	0	40	CIAB	
CSc1cccc(NC(=O)/C=C/c2cccs2)c1	7653643	ZGNGCIHRTMNMBQ-BQYQJAHWSA-N	275.398	4.122	0	40	CIAB	
CCc1ccc(C(=O)N[C@@H](c2ccccc2)C2CC2)cc1	11204808	GRDLKLVOLKGCPZ-SFHVURJKSA-N	279.383	4.130	0	40	CIAB	
Cc1nc(-c2ccccc2)ccc1C(=O)Nc1ccccc1	12766458	RZUWHKKFROFXTM-UHFFFAOYSA-N	288.350	4.309	0	40	CIAB	
CSc1cccc(NC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c1	13320117	CGBFYLYZWVRGCI-HUBLWGQQSA-N	292.448	4.355	0	40	CIAB	
Cc1ccc(NC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1F	13320193	WPDYNKLIBHHFBA-IXPVHAAZSA-N	278.371	4.080	0	40	CIAB	
CCCCC1CCC(C(=O)NCc2csc(C)n2)CC1	15832318	GSQJBSWTEHNRQH-UHFFFAOYSA-N	294.464	4.064	0	40	CIAB	
COc1ccc(Nc2nc3ccccc3nc2Cl)cc1	28539868	NACHGTJPLIZEHN-UHFFFAOYSA-N	285.734	4.035	0	40	CIAB	
Cc1ccc(-c2nc(COc3ccccc3F)co2)cc1	40051267	VFNLUJGZFJYQLU-UHFFFAOYSA-N	283.302	4.368	0	40	CIAB	
S=C1CCCCCN1CSc1nc2ccccc2o1	41124502	LYGKDBMBNGKJIK-UHFFFAOYSA-N	292.429	4.081	0	40	CIAB	
CCc1ccc(CNC(=O)Nc2cc(C)ccc2C)s1	45948135	HRLHGIXCIKOBCR-UHFFFAOYSA-N	288.416	4.249	0	40	CIAB	
Fc1nc(C(F)(F)F)c(Cl)c(Cl)c1Cl	68591089	RVVUVZTWCBIXAN-UHFFFAOYSA-N	268.424	4.200	0	40	CIAB	
Cc1ccc(-c2nc3cc(N)cc(C)c3o2)cc1Cl	70461478	QOAOEOIXWMTQEE-UHFFFAOYSA-N	272.735	4.347	0	40	CIAB	
c1coc(-c2nc(CSC[C@@H]3CCCCO3)cs2)c1	79093258	VCASVYAHXPJBJF-LBPRGKRZSA-N	295.429	4.205	0	40	CIAB	
Cc1cc(C(=O)c2ccc(F)c(F)c2F)ccc1Cl	95916530	GNMSOGSZLPOHJT-UHFFFAOYSA-N	284.664	4.297	0	40	CIAB	
CN(Cc1ccc(Cl)s1)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	105701662	UCPWCMULNZAAAV-SRVKXCTJSA-N	297.851	4.186	0	40	CIAB	
CC(C)(COc1ccc(Br)cc1)C(F)(F)F	207757108	CCDGDBRNZXEKDG-UHFFFAOYSA-N	297.114	4.416	0	40	CIAB	
CC(C)C(NC(=O)COc1cccc2ccccc12)C(C)C	218908830	KJHOSGZTCGJQJW-UHFFFAOYSA-N	299.414	4.015	0	40	CIAB	
Cc1cc(Cl)ccc1-n1cccc1CNCC(C)C	223686293	HDTUVRJMNFVAFQ-UHFFFAOYSA-N	276.811	4.185	0	40	CIAB	
CCCC(=O)c1c(C)cc(Br)cc1C	307323182	IYLNWBQDDRRZQY-UHFFFAOYSA-N	255.155	4.049	0	40	CIAB	
O=C(COCc1ccccc1)c1c(Cl)cccc1Cl	309713947	LALIULVOTKJNLG-UHFFFAOYSA-N	295.165	4.393	0	40	CIAB	
O=C(O)c1cccc(Nc2ccc(-c3cccnc3)cc2)c1	1175331801	NTEMSLCICJRHTE-UHFFFAOYSA-N	290.322	4.190	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccccc2)cc1C	364404	RKTUVGHHHQZGDT-UHFFFAOYSA-N	256.374	4.112	0	40	CIAB	
CC(C)(C)c1csc(NC(=O)CCC2CCCC2)n1	413625	SAKUZUIDTSVBDJ-UHFFFAOYSA-N	280.437	4.350	0	40	CIAB	
CC(C)CN(CC(C)C)C(=O)/C=C/c1cccc(Cl)c1	483661	YKUVITXDWHOJMG-CMDGGOBGSA-N	293.838	4.494	0	40	CIAB	
Cn1c(Nc2ccccc2C(F)(F)F)nc2ccccc21	512974	CUMHERWXRDKMEZ-UHFFFAOYSA-N	291.276	4.336	0	40	CIAB	
CC(C)(C)c1ccc2c(c1)CN(c1ccc(F)cc1)CO2	533895	DABMRRLKRDKRCQ-UHFFFAOYSA-N	285.362	4.480	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2c(C)cccc2C)cc1	571631	MAPUNZAXMPJVNU-VAWYXSNFSA-N	265.356	4.264	0	40	CIAB	
CC(C)c1ccc(C(=O)OCCc2ccccc2)cc1	1570942	KACFLSXBMZWDSS-UHFFFAOYSA-N	268.356	4.210	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)CSCc1ccccc1	3438224	JISXJIZYNSEFJL-UHFFFAOYSA-N	289.375	4.006	0	40	CIAB	
CCOc1ccc2nc(SCc3ccccc3)[nH]c2c1	5489341	AYASHFRUSYYRGE-UHFFFAOYSA-N	284.384	4.254	0	40	CIAB	
Fc1cccc(-n2ccc(-c3ccccc3)nc2=S)c1	5741181	SMEJEKWUYLHTPA-UHFFFAOYSA-N	282.343	4.408	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)C1(c2ccccc2)CC1	6542443	MRUTXRWXNZNJIE-UHFFFAOYSA-N	271.747	4.010	0	40	CIAB	
CCCCNCc1ccccc1OCc1ccccc1F	7261744	LJIXNWMSLNAEQP-UHFFFAOYSA-N	287.378	4.294	0	40	CIAB	
Cc1cc(C)c(-c2csc(NC(=O)C(C)C)n2)cc1C	7756641	VJVVJXJFXPHVKC-UHFFFAOYSA-N	288.416	4.330	0	40	CIAB	
O=C(O)c1ccc(/C=C(\Cl)c2nc3ccccc3o2)cc1	7914450	BWGMSEHNENKAKV-XFXZXTDPSA-N	299.713	4.263	0	40	CIAB	
COc1ccccc1Oc1ccc(NC(=O)C(C)C)cc1	11516173	KWOFPNRTLRVRMC-UHFFFAOYSA-N	285.343	4.082	0	40	CIAB	
Cc1cc2oc(=O)c3c(c2c2c1CCC(C)(C)O2)CCCC3	11867368	VTBIQYDWCGMBOZ-UHFFFAOYSA-N	298.382	4.084	0	40	CIAB	
CC(C)=CCC/C(C)=C\COC(=O)Cc1ccccc1	15120480	UXAIJXIHZDZMSK-VBKFSLOCSA-N	272.388	4.465	0	40	CIAB	endogenous,in-man
Cc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1C	18176864	XPBHRJFDPYVQLO-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
Clc1ccc(-c2noc(-c3cccnc3Cl)n2)cc1	22120280	OHRZLTMHYMXQBC-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
CC[C@H](C)Nc1nc(-c2ccc(F)cc2)cc(C(F)F)n1	36613502	QPWJZFMLPSNVRG-VIFPVBQESA-N	295.308	4.431	0	40	CIAB	
Cc1[nH]c2ccc(F)cc2c1CCNCc1cccs1	36657736	VMFUZIPDWYNBCU-UHFFFAOYSA-N	288.391	4.009	0	40	CIAB	
C[C@H](SCc1ccccc1)C(=O)N(C)C1CCCCC1	44883375	IGOQYLMJJRMXRT-AWEZNQCLSA-N	291.460	4.099	0	40	CIAB	
CN(C(=O)c1c[nH]c2cc(Cl)ccc12)c1ccccc1	64334270	AAHRONRCKMENEY-UHFFFAOYSA-N	284.746	4.098	0	40	CIAB	
CN(C(=O)c1nccc2ccccc12)C1CCCCCC1	65522693	JETXAJSNSCHJLX-UHFFFAOYSA-N	282.387	4.030	0	40	CIAB	
Cc1ccc(OCc2ccc(F)cc2Cl)c(C=O)c1	71409073	YJQWRKDJPFNSIL-UHFFFAOYSA-N	278.710	4.179	0	40	CIAB	
Cc1ccc(OCc2ccccc2Cl)c(C=O)c1	71409114	DNDCSXPWYNVTHF-UHFFFAOYSA-N	260.720	4.040	0	40	CIAB	
CCCN1CCC[C@@H]1c1ccc(Oc2ccccc2)nc1	72212140	WDXWWAITGXGHMT-QGZVFWFLSA-N	282.387	4.421	0	40	CIAB	
Clc1ccc(N2CCC[C@@H]2c2ccccn2)cc1	72356914	XCNJBZDCPMGOQF-OAHLLOKOSA-N	258.752	4.077	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@H]1CSC(F)(F)F	91252853	FKMNWXAEEYISIP-VIFPVBQESA-N	299.358	4.029	0	40	CIAB	
CN(Cc1ccccc1)c1ccc(Br)c(F)c1	95915947	GWEPRSWKSYIPKD-UHFFFAOYSA-N	294.167	4.225	0	40	CIAB	
CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)Nc2ccccc2)C1	100637873	YPIMPQLYXBLNNK-PBHICJAKSA-N	272.392	4.119	0	40	CIAB	
O=C(O)c1ccc2oc(-c3cccc4ccccc34)nc2c1	216791102	VULCEGUZXBGKBO-UHFFFAOYSA-N	289.290	4.346	0	40	CIAB	
CCc1ccc(CC)c(CNC(=S)Nc2ccccc2)c1	224355210	LPQSCHAUMJXQER-UHFFFAOYSA-N	298.455	4.298	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)CCc1ccccc1F	225107890	DAGWETIGGBUHSZ-UHFFFAOYSA-N	279.399	4.089	0	40	CIAB	
CC[C@@H](C)Oc1c(Br)ccc2cccnc12	225390322	IEFMOELKBIQBAB-SECBINFHSA-N	280.165	4.175	0	40	CIAB	
CC(C)[C@@H]1CC[C@H](C)[C@](O)(CCc2ccccc2)C1	245240139	OLFOYXTWBOZBQG-JQHSSLGASA-N	260.421	4.443	0	40	CIAB	
C[C@H](Sc1ccc(Cl)cc1)C(=O)NC1CCCCC1	281545	MZIAVUKXKVMLDC-NSHDSACASA-N	297.851	4.270	0	40	CIAB	
Clc1ccc(Nc2nc3c(s2)CCCC3)cc1	281621	NNGVALZGJKUMAI-UHFFFAOYSA-N	264.781	4.419	0	40	CIAB	
CCCc1ccc(-c2ccc(Br)cc2)nc1	362987	JYYOEMQGRNQPOP-UHFFFAOYSA-N	276.177	4.464	0	40	CIAB	
CC[C@H]1C[C@H](CC(=O)NCc2ccc(Cl)cc2)C1(C)C	3172153	KAVUZQCUMZWPBH-UONOGXRCSA-N	293.838	4.419	0	40	CIAB	
Cc1ccc(NC(=O)c2cccc(C)c2C)c(C)c1	3360682	QQIDXOQNZHALET-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
CC(C)NC(=O)[C@H](Sc1ccccc1)c1ccccc1	3365439	SCODDKHWLZWHLU-MRXNPFEDSA-N	285.412	4.045	0	40	CIAB	
Cc1[nH]c2ccccc2c1C(=O)COc1ccccc1Cl	3602876	MXAUERPCDRUTEW-UHFFFAOYSA-N	299.757	4.391	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1ccc(F)c(F)c1	4616431	GYQFOUIUYWHUND-JTQLQIEISA-N	255.308	4.120	0	40	CIAB	
COc1ccc2c(c1)[C@H](c1cccc3ccccc13)OC2=O	5520230	NYRCYERDAUWZLC-SFHVURJKSA-N	290.318	4.108	0	40	CIAB	
CN1C=C[C@@H]2C(=C1)[C@@H](c1ccccc1)c1ccccc12	5535422	RTYBSLQCSAMKSQ-LPHOPBHVSA-N	259.352	4.259	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)c(C)c1	7264099	YYVFCGQDRBMTIO-GOSISDBHSA-N	279.383	4.111	0	40	CIAB	
C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)C(=O)CC[C@H]12	8615132	HJTUINCBGMVXOB-QGWWYQLQSA-N	284.399	4.008	0	40	CIAB	biogenic
O=C(NC1CCCCC1)c1cc2c(F)cccc2s1	9219387	RJCZQYCVTBACGT-UHFFFAOYSA-N	277.364	4.103	0	40	CIAB	
Cc1ccc(SCC(=O)N2c3ccccc3C[C@@H]2C)cc1	13596390	GEGCBASDVUNPNC-AWEZNQCLSA-N	297.423	4.065	0	40	CIAB	
Brc1ccc2c(c1)CCC21SCCS1	15042557	NSSMXQPJRCDBDP-UHFFFAOYSA-N	287.247	4.028	0	40	CIAB	
Cc1ccc(O[C@@H](C)CN[C@@H](C)c2ccccc2)cc1	19737852	JOKLUPQCOGAYQO-HOTGVXAUSA-N	269.388	4.113	0	40	CIAB	
CCCOc1ccc(CN[C@@H](C)CC)cc1Cl	20925536	RZKXOLRABYNBPK-NSHDSACASA-N	255.789	4.017	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)Nc2ncnc3ccsc23)c1	30599297	FADHQBNHUSIMOU-GFCCVEGCSA-N	283.400	4.481	0	40	CIAB	
Nc1cccc(-c2csc(Nc3ccccc3)n2)c1	33501214	AYGJWOZCLOLSPH-UHFFFAOYSA-N	267.357	4.136	0	40	CIAB	
CC[C@@H](C(=O)c1ccc(F)c(F)c1)c1ccccc1	37357742	CLHDFLCRYVJIAZ-CYBMUJFWSA-N	260.283	4.341	0	40	CIAB	
Cc1ccc(CC(=O)N[C@H]2CCCc3ccccc32)c(C)c1	222909426	NMLKJXDKMPYKQJ-IBGZPJMESA-N	293.410	4.040	0	40	CIAB	
COc1cc(C)c(C(=O)N2CCCCCC2)cc1C(C)C	225656373	OHDYPGCFLSXERF-UHFFFAOYSA-N	289.419	4.143	0	40	CIAB	
CC(C)(C)c1cc(Br)cc2cc[nH]c12	307275341	QKIISZAYBIVXOG-UHFFFAOYSA-N	252.155	4.228	0	40	CIAB	
CC[C@H](C)C(=O)c1ccc(OC(F)(F)C(F)F)cc1	575361127	RHBJQECBNKLFFP-QMMMGPOBSA-N	278.245	4.152	0	40	CIAB	
CCN(C(=O)c1cccc(Cl)c1)c1ccccc1	126078	JILGHFVKCJZSDZ-UHFFFAOYSA-N	259.736	4.007	0	40	CIAB	
Cc1ccc(-c2nc(NC(=O)C(C)(C)C)sc2C)cc1	142754	UZLZCYKJLUNULD-UHFFFAOYSA-N	288.416	4.412	0	40	CIAB	
O=C(O)CCc1ccc2sc3ccccc3c2c1	399985	QJMDADCCWSNEIH-UHFFFAOYSA-N	256.326	4.072	0	40	CIAB	
Clc1ccccc1CSc1nnc(-c2ccco2)o1	421909	FYMDZSCOIAVZQM-UHFFFAOYSA-N	292.747	4.275	0	40	CIAB	
CC(C)c1ccc(Nc2nc3ccccc3[nH]2)cc1	513043	AWWPEZUTCHDUPP-UHFFFAOYSA-N	251.333	4.430	0	40	CIAB	
Cc1noc(C)c1CSCc1ccc(Cl)cc1	1383201	JVMYKOAVLBNEIE-UHFFFAOYSA-N	267.781	4.378	0	40	CIAB	
C[C@@H](CNC(=O)c1cccc2ccccc12)c1ccccc1	3085162	WIUJFIRQZYXHPE-HNNXBMFYSA-N	289.378	4.373	0	40	CIAB	
O=C1N(c2ccccc2)[C@@H](c2ccc(Cl)cc2)C1(F)F	3189789	CWTUTGNPVJNXJC-ZDUSSCGKSA-N	293.700	4.063	0	40	CIAB	
CSc1ccccc1NC(=O)CSc1ccccc1	3225018	LFHVSFJCPTVACD-UHFFFAOYSA-N	289.425	4.139	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)Cc1ccccc1F	3473945	LOBLREIHESYOOY-UHFFFAOYSA-N	285.362	4.132	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)Cc1ccccc1Cl	3554109	LQPQLBUCFPZJJH-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
CN1Cc2c(c(-c3ccccc3)n(C)c2-c2ccccc2)C1	4453142	NBMQVBWJDXDAJP-UHFFFAOYSA-N	288.394	4.305	0	40	CIAB	
Oc1ccccc1/C=C\c1[o+]ccc2c1CCCC2	4567038	IVROPHVIKAMADU-KTKRTIGZSA-O	253.321	4.316	0	40	CIAB	
S=c1sc2c(s1)SCSCS2	5185475	FNJMUDIOIVOUGJ-UHFFFAOYSA-N	256.489	4.385	0	40	CIAB	
S=C(S)NC1CCCCCCCCCCC1	5413442	DXXIIOUAQWVGEF-UHFFFAOYSA-N	259.484	4.464	0	40	CIAB	
Cc1nc2ccc(NC(=O)NC3CCCCC3)cc2s1	8375181	YHSJFGMQJZCBJK-UHFFFAOYSA-N	289.404	4.059	0	40	CIAB	
Cc1ccc(NC(=O)C[C@H]2C=CCC2)c(Br)c1	9366763	WTKZVHDBLRPLRA-NSHDSACASA-N	294.192	4.052	0	40	CIAB	
CCC(=O)Nc1ccc2oc(-c3cc(C)cc(C)c3)nc2c1	14258049	ZFLGDMSOJKNRKY-UHFFFAOYSA-N	294.354	4.460	0	40	CIAB	
CC(C)c1ccc(NC(=S)N2C[C@H](C)C[C@@H](C)C2)cc1	17022492	UWZDLODFTRGXSI-ZIAGYGMSSA-N	290.476	4.485	0	40	CIAB	
Cn1ncc2c(C(F)F)cc(-c3ccc(Cl)cc3)nc21	20603049	FBBNIOFJJLIGKY-UHFFFAOYSA-N	293.704	4.226	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)Cc2cc(C)ccc2C)cc1	22519862	WTUKPCSLUDQRNJ-MRXNPFEDSA-N	281.399	4.032	0	40	CIAB	
FC(F)(F)[C@H]1CCCN(c2nc3ccccc3s2)C1	32735902	MRELSJMDRLSLOX-VIFPVBQESA-N	286.322	4.075	0	40	CIAB	
C[C@@H]1C[C@H]1c1ccc(CN(C)Cc2nc3ccccc3o2)o1	32843177	CGLPBMCQVONYBA-TZMCWYRMSA-N	296.370	4.176	0	40	CIAB	
Cc1ccc(-c2nc(CSc3ccc(O)cc3)no2)cc1	37995835	NJALOBPJFRPPSU-UHFFFAOYSA-N	298.367	4.043	0	40	CIAB	
Cc1cccc(CSc2nc3ccc(N)cc3s2)c1	42141716	KWGBPFSXIZFRBP-UHFFFAOYSA-N	286.425	4.479	0	40	CIAB	
Cc1ccc(C(=O)Nc2c(C)cc(N)cc2C)cc1Cl	45889147	BSKKEIPRVZJFBO-UHFFFAOYSA-N	288.778	4.100	0	40	CIAB	
O=C(Nc1ncc(-c2ccccc2)s1)[C@@H]1CC=CCC1	47543016	BNVAFRGIEXVPPU-CYBMUJFWSA-N	284.384	4.105	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)Cc2ccc(C)s2)cc1	49023050	OTGTUQSGFKMCIP-CYBMUJFWSA-N	287.428	4.039	0	40	CIAB	
O=C(O)[C@@H]1C[C@H]1c1ccc(-c2ccc(C(F)(F)F)cc2)o1	70453085	GKUZUXLOPTUTMJ-GHMZBOCLSA-N	296.244	4.154	0	40	CIAB	
COC(=O)c1cn([C@H](C)c2ccccc2)c2ccccc12	83319032	ZKONEZHHMZFLRK-CYBMUJFWSA-N	279.339	4.037	0	40	CIAB	
CCCCN(C)c1ccc(Br)cc1Cl	95915812	HRWLOXWLJHUXJF-UHFFFAOYSA-N	276.605	4.339	0	40	CIAB	
C[C@H](CSc1cc(Cl)ccc1Cl)N(C)C	95941650	NUQQLGQLQQIPAG-MRVPVSSYSA-N	264.221	4.036	0	40	CIAB	
CC[C@H](C)N1c2c(OC)cc(C=O)cc2C(C)=CC1(C)C	223183536	LLFAFJRMELZDMF-ZDUSSCGKSA-N	287.403	4.308	0	40	CIAB	
CC[C@@H](C)C(=O)c1ccc(Br)cc1Cl	229249193	RLADZZVUTLRCCR-SSDOTTSWSA-N	275.573	4.331	0	40	CIAB	
CCC(CC)C(=O)Nc1ccc(N(C)C)c2ccccc12	551351	JMMTUWDOMVOVQQ-UHFFFAOYSA-N	284.403	4.281	0	40	CIAB	
CSc1nc(Cl)cc(Sc2ccc(C)cc2)n1	1398310	YEOPRNDXPWQOOW-UHFFFAOYSA-N	282.821	4.312	0	40	CIAB	
Cc1ccc(O)c(Cc2ccccc2Br)c1	1655502	ZNIDNYDBMKCRHD-UHFFFAOYSA-N	277.161	4.054	0	40	CIAB	
Cc1cccc(C(=O)c2ccc(CN3CCCC3)cc2)c1C	2514565	AOYORVQNNLOTIH-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
S=C(Nc1ccccc1)Nc1cccc2cnccc12	3310315	FKUVYHPEXWCJNK-UHFFFAOYSA-N	279.368	4.044	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)c1ccc(F)cc1C	6206081	IGLBBKGKIROYAF-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
CC(C)c1nn2cc(-c3ccc4c(c3)CCCC4)nc2s1	7995011	GFAFWFSPODZGCR-UHFFFAOYSA-N	297.427	4.460	0	40	CIAB	
Cc1sc(N2CCCC2)nc1-c1c[nH]c2ccccc12	8276946	XTUYQWHBAIHFBD-UHFFFAOYSA-N	283.400	4.200	0	40	CIAB	
O=C(Nc1cc(Cl)ccc1Oc1ccccc1)C1CC1	12779784	FCBDRTCOFIBLBY-UHFFFAOYSA-N	287.746	4.481	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2CCCc3ccccc32)cc1	12892510	MYXSHXYTTPQVRE-KRWDZBQOSA-N	265.356	4.054	0	40	CIAB	
c1ccc(-c2nc(-c3c[nH]c4ccccc34)cs2)nc1	12914663	FGNCMZDDDRPAGO-UHFFFAOYSA-N	277.352	4.353	0	40	CIAB	
C[C@@H]1CCC[C@@H](NC(=O)CCc2c[nH]c3ccccc23)[C@@H]1C	12976778	BAOGBLAGVWELRM-CKEIUWERSA-N	298.430	4.041	0	40	CIAB	
CCCNc1ncnc2sc(C)c(-c3ccccc3)c12	19926671	MOKCWHQTQLIFND-UHFFFAOYSA-N	283.400	4.489	0	40	CIAB	
COC(=O)c1ccc(C2CCCCC2)c(Cl)c1	22012330	NNRDIPPDEUUSJO-UHFFFAOYSA-N	252.741	4.174	0	40	CIAB	
CCC[C@H](C)NC(=O)c1c(-n2cccc2)sc(C)c1C	24973441	AZHOAXNIKJFLEH-NSHDSACASA-N	290.432	4.074	0	40	CIAB	
CCN(Cc1cccs1)C(=O)c1cc(C)c(C)s1	39975978	SBGWYFLWCNIQCG-UHFFFAOYSA-N	279.430	4.089	0	40	CIAB	
Cc1ccccc1CNC(=O)c1[nH]c2ccccc2c1Cl	40145079	RIJSQYNKWAZWNZ-UHFFFAOYSA-N	298.773	4.060	0	40	CIAB	
Cc1ccc(NC(=O)/C(C#N)=C\C=C\c2ccccc2)cc1	43079091	JZGDCTDHRHAZMS-WIXUPIFPSA-N	288.350	4.097	0	40	CIAB	
Cc1ccc(-c2nc3ccc(F)cc3n2C(C)C)cc1N	52125020	LARBKPMKBMFVKN-UHFFFAOYSA-N	283.350	4.314	0	40	CIAB	in-vitro
CCN(Cc1ncc(C(C)(C)C)o1)Cc1ccccc1C	58790250	BHNUCIUNQHSPES-UHFFFAOYSA-N	286.419	4.303	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2ccnn2C2CCCCC2)c1	69588862	JPYBQPLUZMLMPQ-UHFFFAOYSA-N	297.402	4.257	0	40	CIAB	
CC(C)(C)c1cnc(-c2cccc(Br)c2)o1	72209969	ZEFQCIUBOHCOFB-UHFFFAOYSA-N	280.165	4.402	0	40	CIAB	
COc1ccccc1[C@H]1OC[C@@H]2[C@H](C)C=C(C)[C@@H]1[C@@H]2C	100494675	XMUHTPXBJSSVBI-RUUWIURISA-N	272.388	4.231	0	40	CIAB	
Cc1cc(N)cc(-c2nc3c(ccc4ccccc43)o2)c1O	216763149	WMPNMZGZBQNTRZ-UHFFFAOYSA-N	290.322	4.244	0	40	CIAB	
CCNc1cccc(-c2nc3cc(C)ccc3o2)c1	226284437	IUZYOWGEIVDPFH-UHFFFAOYSA-N	252.317	4.235	0	40	CIAB	
CCN(CC)c1ccc(C(=O)Cc2cccs2)cc1	575358445	WBECHSFEERDSJT-UHFFFAOYSA-N	273.401	4.020	0	40	CIAB	
COC(=O)CCCCC(=O)c1c(C)c(C)c(C)c(C)c1C	575358672	MYKSEVVIUIUIJR-UHFFFAOYSA-N	290.403	4.145	0	40	CIAB	
Cc1sc2ncnc(SCc3ccco3)c2c1C	116780	LLCJPEYFAZGWET-UHFFFAOYSA-N	276.386	4.193	0	40	CIAB	
Fc1ccc(Nc2nc(-c3cccnc3)cs2)cc1	813406	ZYCLZXHOEKNHLJ-UHFFFAOYSA-N	271.320	4.088	0	40	CIAB	
Cc1cc2ccccc2c[n+]1CCC1CCCCC1	1665303	RZEQAVUNBHSOLZ-UHFFFAOYSA-N	254.397	4.406	0	40	CIAB	
Cc1cccc2nc(-c3ccccc3)nc(Cl)c12	2527409	FEJDIIICHHISEJ-UHFFFAOYSA-N	254.720	4.259	0	40	CIAB	
Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1C=C2	4416528	KRCRSBUGDLOMGX-DRMAHVMPSA-N	282.383	4.206	0	40	CIAB	in-vitro
CSC1=NC(C)(C)Cc2c1ccc1ccccc21	5415280	NNDUQEMRHNMZFC-UHFFFAOYSA-N	255.386	4.284	0	40	CIAB	
CCCc1ccc(OCc2cc(C=O)ccc2OC)cc1	5794180	OJXCORZAGWVEPX-UHFFFAOYSA-N	284.355	4.039	0	40	CIAB	
C[C@@H]1CCCC[C@H]1Nc1ncnc2sc3c(c12)CCC3	6085479	SCVNDHLXBRVXMG-ZYHUDNBSSA-N	287.432	4.171	0	40	CIAB	
Cc1cccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)c1	6339116	WFLBGDLBZOCVCV-GFCCVEGCSA-N	289.762	4.054	0	40	CIAB	
CCCC(=O)Nc1cccc(OCc2ccccc2)c1	12138004	YIGNUYKIYRZKFD-UHFFFAOYSA-N	269.344	4.004	0	40	CIAB	
O=C(CSc1ccc2ccccc2n1)c1ccccc1	13152258	DIPYPJQXQZAPRZ-UHFFFAOYSA-N	279.364	4.210	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)Oc2cc(C)ccc2C)cc1	13710188	ZBWOWVYXEOYDBI-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
CSc1cccc(NC(=O)N2CCCc3ccccc32)c1	13737225	GASZZFWEJOGSNU-UHFFFAOYSA-N	298.411	4.393	0	40	CIAB	
COc1ccccc1Oc1ccc(N)c(C(F)(F)F)c1	14630345	GYGSKKBMPZFYCO-UHFFFAOYSA-N	283.249	4.089	0	40	CIAB	
COc1ccc(/C=C\c2c(C(=O)O)oc3ccccc23)cc1	17107468	SMJBCKQPDBMXCP-FLIBITNWSA-N	294.306	4.310	0	40	CIAB	
Cc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)c(C)c1	32994454	IILUEIZZONEYGE-UHFFFAOYSA-N	291.394	4.233	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)c2ccccc2C)cc1	36623404	HKFRDATTZDPUQG-AWEZNQCLSA-N	267.372	4.048	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)Nc2ccc(C(=O)O)cc2C)c1	37120571	QRRAMXGTVIWMAF-CQSZACIVSA-N	283.371	4.483	0	40	CIAB	in-vitro
CO[C@H](C)c1cccc(-c2nccc3occc23)c1	65526070	DYUPCPDCYUAFOH-LLVKDONJSA-N	253.301	4.202	0	40	CIAB	
CCCCN1CCC[C@@H]1c1ccc(SCC)nc1	72217126	LDAYKBOQTIPANG-CQSZACIVSA-N	264.438	4.131	0	40	CIAB	
COc1ccc(F)cc1-c1ccc(Br)cc1	84197767	KLRNXIZHEXSJDR-UHFFFAOYSA-N	281.124	4.264	0	40	CIAB	
FC(F)(F)c1cccc(OC(Cl)(Cl)Cl)c1	95215680	ADKMMGLMTPETMZ-UHFFFAOYSA-N	279.472	4.412	0	40	CIAB	
FC(F)(F)Oc1cccc(C(F)(F)F)c1Cl	95215712	AIEIELIEVKRREV-UHFFFAOYSA-N	264.552	4.257	0	40	CIAB	
COc1ccc2cc(C(=O)c3cc(F)ccc3F)ccc2c1	95917082	GZNCZNZSFCZCNP-UHFFFAOYSA-N	298.288	4.358	0	40	CIAB	
CC(=O)Nc1cc(N[C@H](C)CSC(C)(C)C)ccc1F	97045626	XPQAYFPIMBQNNE-SNVBAGLBSA-N	298.427	4.116	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H](C)c2ccc(C)cc2C)nc1	225479005	IGFMRBQSRYCIGD-CQSZACIVSA-N	299.443	4.054	0	40	CIAB	
CCN(CC)c1ccc(NCc2ccccc2)cc1	498469	LFCOGRHPVBJFNT-UHFFFAOYSA-N	254.377	4.145	0	40	CIAB	
Cc1cc(C)cc(NC(=O)Cc2ccc(Cl)cc2)c1	1016979	FRUKEYHSAZBDOH-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CCCCCn1cnc2sc(-c3ccccc3)cc2c1=O	1775312	OVURGPPWEUPNBL-UHFFFAOYSA-N	298.411	4.315	0	40	CIAB	
O=C(O)CCCCCC(=O)c1ccc2ccccc2c1	2378701	VLQVXIFFYYIDGV-UHFFFAOYSA-N	270.328	4.058	0	40	CIAB	
c1ccc(COc2cccc(CN3CCCCC3)c2)cc1	4679283	UZFWQRLJNSQIIX-UHFFFAOYSA-N	281.399	4.252	0	40	CIAB	
Cc1ccc(SCCC(=O)Nc2ccc(F)cc2)cc1	5191433	LPECTAAMOGDYSW-UHFFFAOYSA-N	289.375	4.255	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)Nc2cccc(OC)c2)cc1	8087219	DWJVYZZCYCUERY-CYBMUJFWSA-N	298.386	4.140	0	40	CIAB	
Cc1ccc(NC(=O)N(CC(C)C)C2CC2)cc1Cl	12989496	KXWVXDJKQDHJJD-UHFFFAOYSA-N	280.799	4.301	0	40	CIAB	
O=C(NC1CCCCC1)O[C@H]1CC[C@@H]2CCCC[C@@H]2C1	16137847	HSTBSBDUGZHKMC-LZWOXQAQSA-N	279.424	4.404	0	40	CIAB	
CN(C(=O)/C=C/c1ccc(Cl)cc1Cl)C1CCCC1	20050140	BNBPRHBLFRRBEM-VQHVLOKHSA-N	298.213	4.408	0	40	CIAB	
Cc1c(NC(=O)c2ccc(C(C)C)cc2)cccc1C(=O)O	20137613	VMFHUJVLLXHOAI-UHFFFAOYSA-N	297.354	4.069	0	40	CIAB	
Fc1ccc(-c2n[nH]c(Nc3ccc(Cl)cc3)n2)cc1	20411704	LKTQKDPAYNIKLP-UHFFFAOYSA-N	288.713	4.008	0	40	CIAB	
CC(C)(C)c1ccccc1Nc1ccccc1C(=O)O	21995270	JMTGAJXOFMUNHY-UHFFFAOYSA-N	269.344	4.426	0	40	CIAB	
CC[C@@H](C)Nc1nc(-c2ccc(F)cc2)cc(C(F)F)n1	36613501	QPWJZFMLPSNVRG-SECBINFHSA-N	295.308	4.431	0	40	CIAB	
CN(C)c1c(Cl)cccc1NCc1cccc(F)c1	37127082	MRXAQSQGGCRSCL-UHFFFAOYSA-N	278.758	4.157	0	40	CIAB	
C[C@H](NC(=O)CCc1ccc([C@@H]2C[C@H]2C)o1)c1ccccc1	40012146	QWTFOKINFNBNHL-JKIFEVAISA-N	297.398	4.213	0	40	CIAB	
CNc1nc(Nc2cc(C)cc(C)c2)nc2ccccc12	41146599	ZVPYKXRLOCEQLJ-UHFFFAOYSA-N	278.359	4.032	0	40	CIAB	
O=C(O)c1sc2ccc(Cl)cc2c1C(F)(F)F	90493634	UMBVMXWKAATNFO-UHFFFAOYSA-N	280.654	4.272	0	40	CIAB	
Fc1c(OC(F)(F)Cl)cccc1C(F)(F)F	95215554	OHQUOUSZFVXPJG-UHFFFAOYSA-N	264.552	4.012	0	40	CIAB	
FC(F)(F)c1cc(Br)cc(N2CCCC2)c1	143053340	GDORPGKSTXQCJG-UHFFFAOYSA-N	294.114	4.068	0	40	CIAB	
Cc1ccc(C(=O)NCCSC2CCCCC2)cc1C	224522894	MGEQKRYVLFXYMT-UHFFFAOYSA-N	291.460	4.099	0	40	CIAB	
CC[C@@H](C)N[C@@H](C)c1ccc(OC2CCCC2)cc1	225169135	LHVCZHALPPOMRE-KGLIPLIRSA-N	261.409	4.457	0	40	CIAB	
Cc1[nH]c2ccccc2c1[C@H](c1cccnc1)N1CCCC1	75290	WDLIKRFAOYEFOI-IBGZPJMESA-N	291.398	4.057	0	40	CIAB	
c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1	521614	CUGSTOYIMVAMHZ-UHFFFAOYSA-N	298.349	4.435	0	40	CIAB	
Clc1ccc(CN2CCCc3ccccc32)cc1	1706288	WQKQUNKBWIKWPD-UHFFFAOYSA-N	257.764	4.293	0	40	CIAB	
CC[n+]1c(C)sc2cc(-c3ccccc3)sc21	3159878	XBLCDXNFEUIYQE-UHFFFAOYSA-N	260.407	4.246	0	40	CIAB	
COc1ccc2nc(Nc3ccc(F)cc3)sc2c1	4137749	ZLQKOVWHSWGBKW-UHFFFAOYSA-N	274.320	4.188	0	40	CIAB	
Cc1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1	4597395	FQPHMGULZNDGLO-UHFFFAOYSA-N	292.386	4.059	0	40	CIAB	
CS[C@]1(C)C[C@H]2[C@@H](C[C@H]1N1CCCCC1)C2(C)C	5757373	ATUFQGIVQRQCFZ-HLPPOEQASA-N	267.482	4.029	0	40	CIAB	
CCOC(=O)N1c2ccccc2C(C)=C[C@@H](C)[C@H]1C	5830182	USEQSQVGPKPOHD-DGCLKSJQSA-N	259.349	4.091	0	40	CIAB	
Cc1ccccc1CNC(=O)c1cc2cc(F)ccc2s1	7990786	QCNNSSCPUOOZOR-UHFFFAOYSA-N	299.370	4.279	0	40	CIAB	
c1cnc2c(SCc3cn4ccsc4n3)cccc2c1	12523885	MCJBSICBDMYHJZ-UHFFFAOYSA-N	297.408	4.236	0	40	CIAB	
Cc1ccc(CNC(=O)c2cccc3ccccc23)cc1F	12910562	RGXAGNVSFAHCJK-UHFFFAOYSA-N	293.341	4.217	0	40	CIAB	
CSc1nc2ccc(NC(=O)CCC(C)C)cc2s1	12986612	VGCGVAQPPFYZOI-UHFFFAOYSA-N	294.445	4.393	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(C)cc2C)cc1	13788558	GVAGPVPIBPJUDD-UHFFFAOYSA-N	270.401	4.421	0	40	CIAB	
S=c1[nH]c2cc(OCc3ccccc3)ccc2o1	34240040	DUVRWOLRJRFGNG-UHFFFAOYSA-N	257.314	4.069	0	40	CIAB	
Cc1cc(C)n(-c2nc3c(C(F)(F)F)cccc3s2)n1	57327405	UTFFUPXPKJZIJC-UHFFFAOYSA-N	297.305	4.118	0	40	CIAB	
CCC(=O)c1ccc(SCc2ccccc2)nc1C	72224488	ZGYRAHVVPBEPOZ-UHFFFAOYSA-N	271.385	4.275	0	40	CIAB	
COc1ccc2[nH]c(C)c(-c3cnc4ccccc4n3)c2c1	77024324	HQOIIGWIIZMNID-UHFFFAOYSA-N	289.338	4.095	0	40	CIAB	
Cc1ccccc1[C@H](C)CC(=O)Nc1ccccc1[C@H](C)O	95465488	KXJRNVSWZMPZGY-CABCVRRESA-N	297.398	4.181	0	40	CIAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccc(Cl)cc2)C1	100984473	JZNIFALYALTLLR-WMLDXEAASA-N	291.822	4.381	0	40	CIAB	
ClC1(Cl)[C@H]2C[C@@H]([C@@H]3[C@H]4C=C[C@@H](C4)[C@@H]23)C1(Cl)Cl	104077723	HMEMJPVHSNEBFH-IKERETKASA-N	298.040	4.422	0	40	CIAB	
Cc1cc(Cl)c2[nH]c(Cc3ccccc3)nc2c1	216912056	VWGKBKJEWLVFCI-UHFFFAOYSA-N	256.736	4.116	0	40	CIAB	
CC[C@H](NC(=O)c1ccccc1)c1ccc2c(c1)CCCC2	223011744	SNTQCNWXJQOVLB-IBGZPJMESA-N	293.410	4.447	0	40	CIAB	
CCOc1ccc(-c2nnc(-c3cccc(C)c3)o2)cc1	422644	JHWDMCKGOBLJID-UHFFFAOYSA-N	280.327	4.111	0	40	CIAB	
CCn1c(-c2cccnc2Cl)nc2cc(C)c(C)cc21	1401769	SGEPCDOJIVNHBC-UHFFFAOYSA-N	285.778	4.388	0	40	CIAB	
Fc1ccc([C@@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)cc1	4450241	JTHJSVUIZWYLCH-NJAFHUGGSA-N	283.346	4.460	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1ccccc1OCC	4666311	AQRWVWGRNLMOOX-CQSZACIVSA-N	277.408	4.032	0	40	CIAB	
O=Nc1c(-c2ccc(Cl)cc2)nc2ccccn12	5387766	CWFMENPDNBWDQN-UHFFFAOYSA-N	257.680	4.053	0	40	CIAB	
Cc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CC2)cc1	6152010	TZPOVOWSSBPDNO-UHFFFAOYSA-N	285.774	4.319	0	40	CIAB	
Cc1cc(C)cc(Oc2ncnc3sccc23)c1	8148835	OYRRBOQTYGVHST-UHFFFAOYSA-N	256.330	4.100	0	40	CIAB	
CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccccc1	8390345	JZVORQXHAZDHAS-INIZCTEOSA-N	283.371	4.100	0	40	CIAB	
Cc1ccc2[nH]c(S[C@H](C)C(=O)c3ccccc3)nc2c1	12635111	GUDCCFZQSBTWOQ-GFCCVEGCSA-N	296.395	4.235	0	40	CIAB	
Cc1ccc(F)cc1NC(=S)Nc1ccccc1F	13840368	QZHSUMQVYMFLCC-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
CC(C)Oc1cccc(NC(=O)c2ccc(Cl)cc2)c1	14796280	PQHZXKJLKCRMKH-UHFFFAOYSA-N	289.762	4.380	0	40	CIAB	
N[C@@H](c1cccc(Cl)c1)c1cccc(C(F)(F)F)c1	19968790	HHBIMNOGAACJTD-CYBMUJFWSA-N	285.696	4.407	0	40	CIAB	
CCSc1nc(N)c(-c2ccc(Cl)cc2)c(CC)n1	22978450	BABFWRVBOQCKMA-UHFFFAOYSA-N	293.823	4.054	0	40	CIAB	
Fc1ccc([C@H]2CCCN2Cc2nc3ccccc3o2)cc1	25444382	JCAGKQRBTCFTAT-MRXNPFEDSA-N	296.345	4.304	0	40	CIAB	
CCC(=O)Nc1c(-c2ccccc2)nc2ccc(Cl)cn12	27023728	QQAKLQJSLJDTMC-UHFFFAOYSA-N	299.761	4.003	0	40	CIAB	
CCOC(=O)C(F)(F)c1ccc(-c2ccccc2)cc1	39250270	MOLYMHPFNGLCBJ-UHFFFAOYSA-N	276.282	4.009	0	40	CIAB	
CC[C@H](NC(=O)Cc1coc2c(C)c(C)ccc12)C(C)C	48264981	GAPOPWGFROQJRI-INIZCTEOSA-N	287.403	4.143	0	40	CIAB	
Fc1ccc(F)c(-c2csc(Nc3cccnc3)n2)c1	62580955	NUJIXVVGIAPBOZ-UHFFFAOYSA-N	289.310	4.227	0	40	CIAB	
CCN(CC)c1ncccc1[C@H]1CCCCN1CC(C)C	72212919	YYFGENYZKFURPR-QGZVFWFLSA-N	289.467	4.111	0	40	CIAB	
O=C(c1cc(-c2cccs2)cs1)N1CCCCCC1	72243222	JXOVKYDGPFEEHD-UHFFFAOYSA-N	291.441	4.493	0	40	CIAB	
CC(C)CCNC(=O)Cc1ccc(-c2ccccc2)cc1	75402875	YPYQNBCSARZUFZ-UHFFFAOYSA-N	281.399	4.058	0	40	CIAB	
CCOc1ccc2nc(COc3c(C)cccc3C)[nH]c2c1	82087020	VMXVONOSHDEMIW-UHFFFAOYSA-N	296.370	4.157	0	40	CIAB	
C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C)c2c1	95555157	UMFUSWPRRINICR-VIFPVBQESA-N	287.746	4.173	0	40	CIAB	
CCCOc1ccc2ccccc2c1C(=O)C(F)(F)F	95740046	RUOWWGWMSYNRIW-UHFFFAOYSA-N	282.261	4.374	0	40	CIAB	
Fc1cc(F)cc(COc2cccc(Br)c2)c1	95915316	VWLMDOCWFUVGPS-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
Cc1ccc2[nH]c(COCc3ccccc3)cc2c1	216564776	GGEBSCFOMZBOKA-UHFFFAOYSA-N	251.329	4.193	0	40	CIAB	
Clc1cccc(-c2ncc(-c3cccs3)[nH]2)c1	216628840	XCLIXLDTCSZYKK-UHFFFAOYSA-N	260.749	4.459	0	40	CIAB	
Cc1cc(C)c(C(=O)N2c3ccccc3C[C@@H]2C)cc1C	225645864	RJUODCMITVPSMW-HNNXBMFYSA-N	279.383	4.203	0	40	CIAB	
O[C@@H](c1ccc(F)cc1)c1ccc2c(c1)Cc1ccccc1-2	226296771	JYAFSCYYGPIXBO-FQEVSTJZSA-N	290.337	4.479	0	40	CIAB	
Cc1c(Cl)cccc1Nc1ncnc2ccccc12	104632	UMJFUBUAINXFSZ-UHFFFAOYSA-N	269.735	4.335	0	40	CIAB	
Cc1ccc(-c2nnc(-c3ccccc3C)o2)cc1	175263	COBMAFQMGPFGCT-UHFFFAOYSA-N	250.301	4.020	0	40	CIAB	
Cc1ccc(-c2nnc(SCc3ccccc3)n2C)cc1	331761	DLTHAVKNOLPBRN-UHFFFAOYSA-N	295.411	4.083	0	40	CIAB	
Fc1ccc(Nc2ncnc3cc(Cl)ccc23)cc1	1387044	ZHJWQIRCDXSHOD-UHFFFAOYSA-N	273.698	4.166	0	40	CIAB	
Nc1c2c(nc3ccccc13)[C@@H](c1ccccc1)CCC2	4722805	QTLYPDASYXEMCS-CQSZACIVSA-N	274.367	4.285	0	40	CIAB	
Cc1ccccc1CNC(=O)c1ccc(Cl)c(Cl)c1	5089808	IGZVWFXQVAWHBN-UHFFFAOYSA-N	294.181	4.232	0	40	CIAB	
Cc1cccc2c1[C@@H]1[C@@H](CC2=O)C(=O)c2ccccc2[C@@H]1C	5742912	SATOUVLUQQHSBN-MOFZMDFASA-N	290.362	4.281	0	40	CIAB	
Cc1cccc(NC(=S)N[C@H](C)c2ccc(F)cc2)c1	6336066	QQUHKINJWZXBDI-GFCCVEGCSA-N	288.391	4.182	0	40	CIAB	
COc1cccc(NC(=O)N[C@@H](C)c2ccc(C)cc2C)c1	8369790	JNJKZCKNMWYNJA-AWEZNQCLSA-N	298.386	4.195	0	40	CIAB	
O=C(NC1CCCCC1)O[C@@H]1CC[C@H]2CCCC[C@@H]2C1	16137849	HSTBSBDUGZHKMC-IIAWOOMASA-N	279.424	4.404	0	40	CIAB	
CC(=O)N/C=C(/c1ccccc1)c1c(C)[nH]c2ccccc12	17301761	LEGQANNJVBGQAR-ATVHPVEESA-N	290.366	4.002	0	40	CIAB	
Cc1cc(N)cc2nc(-c3cccc(C(F)(F)F)c3)oc12	20352362	ZJMZLNGFSOSKPI-UHFFFAOYSA-N	292.260	4.404	0	40	CIAB	
CCOc1ccc(-c2csc(Nc3ccccn3)n2)cc1	21364345	GJDFNMNXKWSVSC-UHFFFAOYSA-N	297.383	4.347	0	40	CIAB	
CC(=O)Oc1ccc(-c2cc3ccccc3s2)cc1	26892884	DHRGTVQDDWWSMS-UHFFFAOYSA-N	268.337	4.494	0	40	CIAB	
COc1ccc(Cl)cc1CNc1ccc(C)cc1	35180027	CELZKSFFUFCQND-UHFFFAOYSA-N	261.752	4.269	0	40	CIAB	
CC[C@H](C)SCC(=O)c1ccc(Br)cc1	35182662	KIRXHDFQCAIKRB-VIFPVBQESA-N	287.222	4.164	0	40	CIAB	
COc1cccc(CCCCCc2ccccc2)c1C(=O)O	35973644	GJIBSWPRLZEEMK-UHFFFAOYSA-N	298.382	4.349	0	40	CIAB	
O=C(c1ccccc1Br)C1CCCCC1	43560614	ANUWFHRHLWJOJJ-UHFFFAOYSA-N	267.166	4.212	0	40	CIAB	
CCNCc1c(C)n(CC)c2ccc(O[C@@H](C)CC)cc12	223764546	ZWLJDRYTNZPLSJ-ZDUSSCGKSA-N	288.435	4.256	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)Cc1cccs1	235737283	KODCQQCDUBLXPK-UHFFFAOYSA-N	250.750	4.135	0	40	CIAB	
C/C=C(\C)[C@@H](O)[C@@H](C)/C=C(C)/C=C/C/C(C)=C/CC(=O)O	514288158	RSPXKHIGUUKIRP-KYGYWYLUSA-N	292.419	4.263	0	40	CIAB	biogenic,in-vitro
Cc1ccc(C)c(NC(=O)COc2ccc(C(C)C)cc2)c1	128689	YGNOLSPECOGZCF-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)CCC2	251035	UMSLZUIUIXSFJY-UHFFFAOYSA-N	286.762	4.473	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)Oc2ccc(F)cc2)cc1	298331	YSRZWASKOSVHBK-UHFFFAOYSA-N	272.319	4.342	0	40	CIAB	
Cc1ccc(C)c(NCc2cc3cccc(C)c3[nH]c2=O)c1	1262075	PGWBSUFMAIRYNN-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
Cc1cc(CCN)c(C)c2c1sc1ccccc12	1715735	BNORDHBXWUROCO-UHFFFAOYSA-N	255.386	4.173	0	40	CIAB	
CC[C@@]1(O)CC[C@@H](c2ccccc2)c2ccccc21	3847805	HNIDHVIGGDRRHP-MAUKXSAKSA-N	252.357	4.210	0	40	CIAB	biogenic
COc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@H]2C(=O)CCC[C@@H]21	4533317	LBAYNOKNHRPLGW-XMTFNYHQSA-N	284.399	4.120	0	40	CIAB	
C1=NN(c2ccccc2)[C@H]2c3ccccc3CCC[C@@H]12	4963766	WTWJCXPAYOCYFL-MAUKXSAKSA-N	262.356	4.186	0	40	CIAB	
CCOC(=O)[C@H](C)C(c1ccccc1)c1ccccc1	5832605	AYHQPWUMSUILLN-CQSZACIVSA-N	268.356	4.018	0	40	CIAB	
CCN(CC)C[C@@H](O)c1cc(Cl)cc(Cl)c1Cl	6382469	RJFQHAKBDSHWTL-LLVKDONJSA-N	296.625	4.022	0	40	CIAB	
CC[C@@H](C)NC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl	13745644	BEJIVQNAMPXSSW-BDAKNGLRSA-N	289.206	4.152	0	40	CIAB	
COc1ccc(SCc2ccc(Cl)nc2)cc1	19845479	UCUGUNWASFGAIG-UHFFFAOYSA-N	265.765	4.036	0	40	CIAB	
O=C(CCc1cccs1)N1CCC[C@H]1c1ccsc1	48285728	DZXYUWPYSUKLNT-AWEZNQCLSA-N	291.441	4.106	0	40	CIAB	
Cc1cc(SC(C)(C)C)ncc1[C@H](N)c1ccccc1	72223872	OURJZGZVUCPSIX-MRXNPFEDSA-N	286.444	4.329	0	40	CIAB	
Cc1cc(C)c(NC(=S)N(C)c2ccccc2)c(C)c1	72332187	GYASQXBKIUVQOJ-UHFFFAOYSA-N	284.428	4.445	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)C1[C@H]2CC/C=C/CC[C@@H]12	102707851	IRVBYLYSSMJYGQ-FEDHDSKHSA-N	275.779	4.271	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)c(C)c1	223250977	SUWMUEOGSFYWOD-OAHLLOKOSA-N	293.410	4.283	0	40	CIAB	
O=c1sc2c(s1)S[C@H]1c3ccccc3C[C@@H]1S2	71425	DNKIADAZBCYZOP-IUCAKERBSA-N	296.463	4.034	0	40	CIAB	
O=C(Nc1cccc2ccccc12)c1c(F)cccc1F	297405	SZZRVHTXVVVMLC-UHFFFAOYSA-N	283.277	4.370	0	40	CIAB	
CCCCC[C@@H]1C[C@H](C(C)=O)CN1c1ccc(F)cc1	5499186	ZWJWTZRKDXRPPE-WMLDXEAASA-N	277.383	4.190	0	40	CIAB	
Clc1ccc(-c2ccc(Cl)nn2)c(Cl)c1	11567905	RZCXSZFDZDCRSJ-UHFFFAOYSA-N	259.523	4.104	0	40	CIAB	
Cc1cc2nc(C)n(Cc3ccccc3C)c2cc1C	15831920	AHHHBGAKHJKVJY-UHFFFAOYSA-N	264.372	4.318	0	40	CIAB	
O=C(O)c1ccc2[nH]c(-c3cccc4ccccc34)nc2c1	19943887	GZUBXRVQKZFBRH-UHFFFAOYSA-N	288.306	4.081	0	40	CIAB	
CC(C)Cc1n[nH]c(N)c1-c1ccc(Cl)cc1Cl	36935815	DXAIXFFCDYPNSB-UHFFFAOYSA-N	284.190	4.164	0	40	CIAB	
CCCCc1ccc(C(=O)c2ccccc2OC)cc1	36940951	OAIXOODIYYKDND-UHFFFAOYSA-N	268.356	4.269	0	40	CIAB	
Nc1ccc(Nc2cccc(Cl)c2Cl)c(C(=O)O)c1	37930717	CPKOXYJQIPQDIC-UHFFFAOYSA-N	297.141	4.017	0	40	CIAB	
C[C@H](N[C@H]1CC[C@H]1OCc1ccccc1)c1ccccc1	39130924	LBJFLPLSCBFROU-ZYSHUDEJSA-N	281.399	4.085	0	40	CIAB	
C[C@H]1C[C@@H](C)CN(C(=O)c2cc(-c3ccco3)cs2)C1	72265264	QTYLEHAWTUVMQH-TXEJJXNPSA-N	289.400	4.126	0	40	CIAB	
Cc1ccc([C@H](O)CN[C@H](C)c2ccccc2Cl)cc1	76082217	PSZICKGQVHJBIS-CXAGYDPISA-N	289.806	4.033	0	40	CIAB	
Cc1ccc2nc(C)cc(Nc3cccc(C(=O)O)c3)c2c1	78401574	ACKVDCYHOOSSIQ-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CCCc1cccs1	105926222	IYEFZBOCSMBWPC-VNHYZAJKSA-N	279.449	4.012	0	40	CIAB	
Cc1c(C=O)c2cc(OC(C)C)ccc2n1CC(C)C	217774833	MQVOZKSHDACOII-UHFFFAOYSA-N	273.376	4.205	0	40	CIAB	
C[C@H](Cl)C(=O)c1ccc(Cl)cc1C(F)(F)F	380657248	UJLHWNHTLYXPGN-YFKPBYRVSA-N	271.065	4.169	0	40	CIAB	
CCCCCc1ccc(-c2cc[nH]c2C(=O)OC)cc1	1772715025	MWQHONCKNDQWRZ-UHFFFAOYSA-N	271.360	4.201	0	40	CIAB	
O=C(Nc1ccc(-c2ccccc2)cc1)c1ccccn1	3454993	BCJQKYQZWSZHMQ-UHFFFAOYSA-N	274.323	4.001	0	40	CIAB	
Cc1cc(O)cc2c1[C@@H]1CC[C@@]3(C)C(=O)CC[C@@H]3[C@@H]1CC2	4758894	AIBFRTWVQFOKIS-YKTARERQSA-N	284.399	4.126	0	40	CIAB	
CC[C@@]1(c2ccccc2)SCC(c2ccccc2)=NC1=O	4897614	GVBGICSSPRFALD-SFHVURJKSA-N	295.407	4.055	0	40	CIAB	
CCc1ccccc1NC(=O)c1cc2sccc2n1C	4971075	HPXHULGVLHRRJX-UHFFFAOYSA-N	284.384	4.055	0	40	CIAB	
CCN(c1ccc(NC(=O)c2cccc(C)c2)cc1)C(C)C	5200446	DCCDTRIFXVZBSC-UHFFFAOYSA-N	296.414	4.482	0	40	CIAB	
CCC(CC)c1nn2cc(-c3ccccc3)nc2s1	6748240	DRCABFITBGOJQM-UHFFFAOYSA-N	271.389	4.361	0	40	CIAB	
CCCCN1C(=O)c2ccccc2[C@@H]1OCc1ccccc1	9299697	PVQFGHWDFYFOET-IBGZPJMESA-N	295.382	4.158	0	40	CIAB	
COc1cc(C)ccc1Oc1ccc(C(F)(F)F)cc1N	14629523	SUUNADRDMZQJBC-UHFFFAOYSA-N	297.276	4.397	0	40	CIAB	
CC(C)c1ccc(NC(=O)Cc2cccc(F)c2)cc1	14905889	UDIANQWSSWUYFR-UHFFFAOYSA-N	271.335	4.130	0	40	CIAB	
CCCCC(=O)Nc1ccc(OCCC)c2ncccc12	15840999	RRNCTCTWXHPUFN-UHFFFAOYSA-N	286.375	4.152	0	40	CIAB	
O=[N+]([O-])/C(=C\C=C/c1ccccc1)c1ccccc1	16999195	YTKOEZZUXZYTFF-XCRWTIQCSA-N	251.285	4.018	0	40	CIAB	
Cc1cc(-c2cccc(-c3ccn(CCF)n3)c2)cc(C)n1	20513552	QZBHCRBEQHYHQJ-UHFFFAOYSA-N	295.361	4.198	0	40	CIAB	
CCc1c(C=O)c(C)n(-c2cccc(C(F)(F)F)c2)c1C	22122216	YGGSZUAWXNVQGE-UHFFFAOYSA-N	295.304	4.488	0	40	CIAB	
C[C@H](Sc1ccccc1)C(=O)NC[C@H](C)c1ccccc1	23444735	HNXSFMOJSSJHTK-GJZGRUSLSA-N	299.439	4.087	0	40	CIAB	
Clc1ccc(-c2c[n+](-c3ccccc3)c3n2CCC3)cc1	27300426	SNMFIWGVSWNPDC-UHFFFAOYSA-N	295.793	4.031	0	40	CIAB	
O=C(O)Cc1ccc(-c2cccc3ccccc23)cc1	38314223	RQSRLGGVTNTQRS-UHFFFAOYSA-N	262.308	4.134	0	40	CIAB	
CC(C)(Cc1ccccc1)NC(=O)c1ccccc1Cl	40621063	ACIBAYGRAAVNJZ-UHFFFAOYSA-N	287.790	4.091	0	40	CIAB	
Cc1cc(C)cc(-c2nc3cc(N)cc(C)c3o2)c1	70461455	JFBZYKOKURTPIC-UHFFFAOYSA-N	252.317	4.002	0	40	CIAB	
Cc1cc(Br)ccc1OCCC(C)C	70543074	KHTHAIXJOKEJSN-UHFFFAOYSA-N	257.171	4.182	0	40	CIAB	
Cc1cccc(-c2cc(-c3ccccc3C)nc(N)n2)c1	71978085	PGGJESBUUSWVPS-UHFFFAOYSA-N	275.355	4.010	0	40	CIAB	
COc1cccc2cc([C@@H](C)N[C@@H](C)c3ccncc3)oc12	95349348	QYEVHOHWFZLBBW-QWHCGFSZSA-N	296.370	4.248	0	40	CIAB	
Cc1csc(Cc2cccc(C(F)(F)F)c2)n1	98209822	FCMPOVOMPNALFU-UHFFFAOYSA-N	257.280	4.061	0	40	CIAB	in-vitro
C[C@H](NC(=O)c1cccc2ccccc12)[C@@H]1C[C@@H]2CC[C@@H]1C2	101344245	XJRYSKXUKVVAET-ZDXGLAPJSA-N	293.410	4.394	0	40	CIAB	
O=C(CCN1CC[C@H]2CC[C@@H](C2)C1)c1ccc(Cl)cc1	104069476	YPHYXDGRYXETJL-KGLIPLIRSA-N	291.822	4.035	0	40	CIAB	
O=C(c1ccccc1)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2	105410097	SYEBMCMFASIRAM-RTBURBONSA-N	289.378	4.147	0	40	CIAB	
Clc1cccc(-c2ncccc2Br)c1	215712859	SUQQTCQCOQOLJU-UHFFFAOYSA-N	268.541	4.165	0	40	CIAB	
Cc1c(C=O)c2ccccc2n1C(=O)c1ccccc1Cl	216952656	ISVFDXNMMZDTKG-UHFFFAOYSA-N	297.741	4.104	0	40	CIAB	
Cc1cc(NCc2ccc(F)s2)n(C2CCCC2)n1	256052327	MWERWFUDXMRHEJ-UHFFFAOYSA-N	279.384	4.119	0	40	CIAB	
CCC(=O)Nc1nc(-c2ccc(Cl)cc2)c(C)s1	151972	DLYNZRNZXVLFBX-UHFFFAOYSA-N	280.780	4.120	0	40	CIAB	
O=C1C[C@@H](c2ccccc2)Oc2cc(Cl)ccc21	161037	MNJMPYFBQOISEB-AWEZNQCLSA-N	258.704	4.047	0	40	CIAB	
c1ccc(-c2ccc(-c3csc4[n+]3CCS4)cc2)cc1	238501	FZPCMCFYVFLYQS-UHFFFAOYSA-N	296.440	4.475	0	40	CIAB	
CCCC(C)(C)COC(=O)c1ccccc1Cl	1602768	HRSJDNWMDFPSLL-UHFFFAOYSA-N	254.757	4.323	0	40	CIAB	
CCCCCC[C@@H](OC(C)=O)P(=O)(OCC)OCC	1627375	CAKNEATXKDPGPN-ZDUSSCGKSA-N	294.328	4.112	0	40	CIAB	
Cc1ccc(C)c(C(=O)c2ccc(CN3CCCC3)cc2)c1	2514567	AJCVTGYEFSRIML-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
Cc1ccc(Nc2ssc(=O)c2Cl)cc1C	3349407	FBVRMVNREXXMLZ-UHFFFAOYSA-N	271.794	4.184	0	40	CIAB	
COc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1	5558396	DFATYBARAZUYSW-UHFFFAOYSA-N	299.414	4.240	0	40	CIAB	
Cc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1	6841132	FIWHECBHUMYITH-UHFFFAOYSA-N	255.405	4.053	0	40	CIAB	
CCOc1ccc(Oc2c(N)cccc2Cl)cc1	8730315	JGVFRIPYKQRCNO-UHFFFAOYSA-N	263.724	4.113	0	40	CIAB	
CSc1cccc(NC(=O)CCC(=O)c2ccccc2)c1	12946644	RACIXGCTENBOPB-UHFFFAOYSA-N	299.395	4.010	0	40	CIAB	
Cc1ccc(NC(=O)NCc2cccc(Cl)c2)cc1F	13320147	ILADUXJCOXIKNQ-UHFFFAOYSA-N	292.741	4.109	0	40	CIAB	
Cc1cc(NC(=O)c2cccc(Oc3ccccc3)c2)on1	13596788	LJXILBULXVDLDO-UHFFFAOYSA-N	294.310	4.028	0	40	CIAB	
CC(C)[C@@H](NC(=O)c1cc2ccccc2[nH]1)c1cccs1	15183149	HVYSDGDOFUWSFT-MRXNPFEDSA-N	298.411	4.357	0	40	CIAB	
O=C(Nc1ccc(S)cc1)Nc1ccc(Cl)cc1	16428441	UZBJBOSMMCIOCX-UHFFFAOYSA-N	278.764	4.273	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@H]2CCCC[C@@H]2C)cc1Cl	22189936	PEXRCGPUNJTRCT-BBRMVZONSA-N	293.838	4.276	0	40	CIAB	
O=C(NCC1CCCCC1)C1(c2ccccc2)CCCC1	29960989	MJGNBQZEXPSXDS-UHFFFAOYSA-N	285.431	4.195	0	40	CIAB	
C[C@@H]1C[C@@H]1c1ccc(CN[C@@H]2CCOc3ccccc32)o1	35043115	ANXQYFCMSDJXAJ-UHOFOFEASA-N	283.371	4.016	0	40	CIAB	
Cc1cc(N[C@@H](C)c2ccccc2)nc(C(C)C)n1	35121213	ATNSUKDSXRHKDJ-ZDUSSCGKSA-N	255.365	4.082	0	40	CIAB	
COc1ccc2[nH]cc(C(=O)c3ccccc3Cl)c2c1	37364215	NMLRBUXMVCLTIG-UHFFFAOYSA-N	285.730	4.061	0	40	CIAB	
Cc1ccc([C@H](O)c2ccc(Br)cc2)c(C)c1	42268232	SWYDUONAIPAQKT-OAHLLOKOSA-N	291.188	4.148	0	40	CIAB	
Cc1ccncc1C(=O)c1cccc(Oc2ccccc2)c1	45029007	WELZMSFNVXHSNI-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
Cc1ccsc1C(=O)N(c1ccccc1)C(C)C	57565474	SNCYYVZLIHEVGE-UHFFFAOYSA-N	259.374	4.112	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1Cc1cc(Cl)nc(Cl)c1	58418912	DZONZSJEMYXAKD-SNVBAGLBSA-N	293.197	4.340	0	40	CIAB	
CC(C)(C)CNc1nc(C(F)F)nc2ccccc12	66454977	XSIWTOIMNPJWDF-UHFFFAOYSA-N	265.307	4.025	0	40	CIAB	
Cc1cccc(CNCC(C)(C)N[C@H](C)c2ccccc2)c1	78725196	HQKDRAXXNDMNRW-QGZVFWFLSA-N	296.458	4.214	0	40	CIAB	
Cc1cccc(CNc2ccc(Br)c(C)c2)n1	92428116	GHPZRHRWGIBRQH-UHFFFAOYSA-N	291.192	4.073	0	40	CIAB	
Fc1cccc(COc2cccc(C(F)(F)F)c2)c1	95733691	CGGDWCCMJQYMQB-UHFFFAOYSA-N	270.225	4.424	0	40	CIAB	
C[C@@H](Nc1cccc(C(N)=O)c1)c1ccc2ccccc2c1	97151481	ZPNOEXZNJIXPRI-CYBMUJFWSA-N	290.366	4.112	0	40	CIAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=S)NC2CCCCC2)C1	101004692	PBRINRBAVCZOAH-WMLDXEAASA-N	294.508	4.094	0	40	CIAB	
CNCc1c(C)n(CC(C)C)c2ccc(OC(C)C)cc12	223759537	WHYVHFPPVRAGOQ-UHFFFAOYSA-N	288.435	4.112	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)CCc1ccc(Cl)c(Cl)c1	225234646	XNTTYKBYKMWWFP-SNVBAGLBSA-N	288.218	4.087	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(C)c(C)cc2C)c(C)c1	225638379	ZKOPLYMPZQIKEL-UHFFFAOYSA-N	267.372	4.481	0	40	CIAB	
CCC[C@@H](C)C(=O)c1c(F)c(F)c(F)c(F)c1F	233272106	VBHNFHVCMHRKGC-RXMQYKEDSA-N	266.209	4.001	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2c1ccc(C(F)(F)F)cn1	1775995623	BTBVSJXJBHUNML-BETUJISGSA-N	282.309	4.178	0	40	CIAB	
Cc1ccc(N2CCS[C@@H]2c2cccs2)cc1	53586	GYTGKKSCMZWRAY-CQSZACIVSA-N	261.415	4.309	0	40	CIAB	
CC[C@H](O)c1ccc2c(=O)c(-c3ccccc3F)coc2c1	122010	NWQWVAFXILAZCT-INIZCTEOSA-N	298.313	4.043	0	40	CIAB	
O=C(Nc1nccs1)[C@H](c1ccccc1)C1CCCC1	249459	KSIYKTIVIBBYOQ-CQSZACIVSA-N	286.400	4.056	0	40	CIAB	
O=C(CCc1ccccc1)NCc1cccc2ccccc12	1049842	IZWZEFJGQRJQAY-UHFFFAOYSA-N	289.378	4.089	0	40	CIAB	
C(=C1\CNC/C(=C/c2ccccc2)C1)\c1ccccc1	1662214	VJVSOFFOHNGRHQ-VHVWWYSBSA-N	261.368	4.147	0	40	CIAB	
CCCc1ccc(C(=O)CCCCCC(=O)OCC)cc1	2580361	BGAXAYRBCJLXRZ-UHFFFAOYSA-N	290.403	4.335	0	40	CIAB	
Cc1c(-c2ccc(F)cc2)nn(C)c1-c1ccc(F)cc1	2733567	DJJOKIPGSTUZGC-UHFFFAOYSA-N	284.309	4.341	0	40	CIAB	
Clc1cccc(Oc2ncnc3sccc23)c1	3340851	JAZSQNKYANWDTP-UHFFFAOYSA-N	262.721	4.137	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(C)c1	3482646	YTMGKHLWERBTQF-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
C[C@H](CNCc1ccco1)COc1cccc2ccccc12	4863134	OYZIZJFUBNLSCM-OAHLLOKOSA-N	295.382	4.238	0	40	CIAB	
O=C(NCc1ccccc1F)c1ccc(Cl)cc1Cl	6260713	USMAVEZOCDQXBY-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
Fc1ccc(NC(=S)SCc2ccco2)cc1	6513044	SMKWFORVJWDEEJ-UHFFFAOYSA-N	267.350	4.049	0	40	CIAB	
CCOc1c(Cl)cc(Cl)cc1CNC(C)(C)C	8253404	DYHVYEVCEAXOGW-UHFFFAOYSA-N	276.207	4.280	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)c1	8496178	CXZBWMZEGCKLRK-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
C1=C(CCNc2ncnc3c2[nH]c2ccccc23)CCCC1	8682478	BGFVIPOCYPUSEB-UHFFFAOYSA-N	292.386	4.414	0	40	CIAB	
O=C(Nc1cccc(OC2CCCC2)c1)c1ccc(F)cc1	12892133	YCAVNKYRNYPXJT-UHFFFAOYSA-N	299.345	4.399	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1ccccc1OC(F)F	14241729	JLXAOQAYMAPZFC-UHFFFAOYSA-N	297.688	4.194	0	40	CIAB	
Clc1ccccc1CNCc1cccc2[nH]ccc12	15423504	BJQMEALTUGEEJC-UHFFFAOYSA-N	270.763	4.111	0	40	CIAB	
COc1ccc(Nc2ccc(NC(=O)C3CCC3)cc2)cc1	17593209	MBGKGVLNENVYMR-UHFFFAOYSA-N	296.370	4.177	0	40	CIAB	
Cc1cccc(NC(=O)[C@H](C)Oc2cccc(C)c2C)c1C	20044786	LAURCYQNLXNEPS-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
CSCc1ccc(C(=O)N[C@@H](C)c2cccs2)cc1	26212678	SMLBLKJTPWYQDV-NSHDSACASA-N	291.441	4.102	0	40	CIAB	
O=C(O)c1cc(/C=C/c2cccs2)nc2cc(F)ccc12	31855812	YMCFKYHXMVRDRE-SNAWJCMRSA-N	299.326	4.304	0	40	CIAB	
COc1ccc(-c2cc(C(=O)O)cc3sccc23)cc1	34111739	VPEMAKOMTJLAAO-UHFFFAOYSA-N	284.336	4.275	0	40	CIAB	
Cc1cc(Cl)ccc1Oc1ccc(F)cc1C=O	37234679	GOWKAAMCSSLHOZ-UHFFFAOYSA-N	264.683	4.392	0	40	CIAB	
COc1ccc(F)cc1C(=O)c1cccc2ccccc12	37362397	ICCUTKFYWVDPSG-UHFFFAOYSA-N	280.298	4.219	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)NCCC1=CCCCC1	40103564	FUMYKNCUYYKKLQ-UHFFFAOYSA-N	276.355	4.146	0	40	CIAB	
Cc1ccc(COc2cccc(C(=O)C(F)(F)F)c2)cc1	43505055	WZQMSACQNUQJGZ-UHFFFAOYSA-N	294.272	4.319	0	40	CIAB	
COc1c(/C=C/C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C	44201253	YFVLOFVXLMFHHA-CMDGGOBGSA-N	290.403	4.388	0	40	CIAB	
COc1ccc([C@@H]2CCCN2c2nc3ccccc3o2)cc1	58377779	BKROSJCRXBACEU-INIZCTEOSA-N	294.354	4.178	0	40	CIAB	
CCOc1ccc(C(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1	59351101	DDZBEOCGTPTUDQ-OAHLLOKOSA-N	297.398	4.193	0	40	CIAB	
CC[C@H](C)Nc1ccc([C@@H]2CCCCN2C(C)C)cn1	72213540	VYSSJYMMUBITHO-HOCLYGCPSA-N	275.440	4.227	0	40	CIAB	
CCCOc1ccc(Br)c(OCCC)c1	95915454	KTGJJGQCAZWTHZ-UHFFFAOYSA-N	273.170	4.027	0	40	CIAB	
Cc1ccc(NC(=O)c2cccc3c2CCCC3)cc1F	96171202	XGUTUWZQNJRICZ-UHFFFAOYSA-N	283.346	4.265	0	40	CIAB	
Cc1ccc2c(c1)OC[C@H](c1cccc(Cl)c1)N2	96531336	NALFVERGXNHPFB-CQSZACIVSA-N	259.736	4.194	0	40	CIAB	
CC(C)[C@@H](NC[C@H]1CC=CCC1)c1nc2ccccc2[nH]1	96997155	GWVWUPDEKKPZEW-WMLDXEAASA-N	283.419	4.206	0	40	CIAB	
O=c1oc2ccccc2cc1-c1ccc(Cl)cc1F	216939511	DQHSSVVLHYMXMD-UHFFFAOYSA-N	274.678	4.253	0	40	CIAB	
Cc1cc(C)c([C@@H](C)NC(=O)c2ccccc2)cc1C	223393038	BHFFYXNJUXJMFP-OAHLLOKOSA-N	267.372	4.103	0	40	CIAB	
CCCCCC(=O)Nc1cc(Cl)c2nc(N)sc2c1	226308699	XEOCEIXGUWEFGM-UHFFFAOYSA-N	297.811	4.051	0	40	CIAB	
O=C(O)c1ccc(-c2csc(C(F)F)c2)cc1F	575629545	ZXJGHBZDWAQZRB-UHFFFAOYSA-N	272.247	4.190	0	40	CIAB	
O=C(Nc1ccc(Cl)c(Cl)c1)c1cccs1	38424	XECXDGLMNUFFSU-UHFFFAOYSA-N	272.156	4.307	0	40	CIAB	
c1ccc(-c2nc3ccccn3c2NC2CCCC2)cc1	417872	IOTAYFYNBDXWFH-UHFFFAOYSA-N	277.371	4.356	0	40	CIAB	
COc1ccc(C(=O)OC[C@H]2[C@@H](C=C(C)C)C2(C)C)cc1	1663807	PNZPHGKEBJTBTF-CVEARBPZSA-N	288.387	4.090	0	40	CIAB	
C[C@H](CC(=O)c1ccc2sc3ccccc3c2c1)C(=O)O	1700999	OPCUXHHINRBWIN-SNVBAGLBSA-N	298.363	4.348	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)cn1	3160362	VWHZXBNHYVHEAU-UHFFFAOYSA-N	282.130	4.032	0	40	CIAB	
C[C@@H](Cc1cccs1)NC(=O)Nc1cccc(Cl)c1	3206311	WYTZPPYIYYIKAR-JTQLQIEISA-N	294.807	4.154	0	40	CIAB	
CCN(CC)[P@](=O)(OC=C(Cl)Cl)OC(C)C	5453922	NVLBKOVHUMZMLE-INIZCTEOSA-N	290.127	4.154	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)Cc1ccccc1Cl	6328422	SLDMEODUAHDBDV-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)c1sccc1C	7406823	UOIASNJLYBAGKH-UHFFFAOYSA-N	265.765	4.271	0	40	CIAB	
CC(C)NCc1cccc(OCc2ccccc2Cl)c1	7736212	XLDQFZMEKCBCDZ-UHFFFAOYSA-N	289.806	4.417	0	40	CIAB	
CC(C)COc1ccccc1C(=O)Nc1ccc(F)cc1	8073669	FBDRQIAOSIRUOZ-UHFFFAOYSA-N	287.334	4.113	0	40	CIAB	
Cc1cc(C(=O)NC[C@H](C)c2ccccc2)c(C)n1C(C)C	8167972	DSNZCGDVPMMUEG-AWEZNQCLSA-N	298.430	4.219	0	40	CIAB	
CC[C@H](C)c1ccc(NC(=O)N[C@@H](C)c2ccncc2)cc1	13319984	HAKMCCMEGDPFCA-KBPBESRZSA-N	297.402	4.478	0	40	CIAB	
C[C@H](NC(=O)c1ccc(Cl)cc1F)c1ccc(F)cc1	14259702	DFUKRCBRWOEJNQ-VIFPVBQESA-N	295.716	4.109	0	40	CIAB	
Fc1ccc(CCNCc2cccc(Cl)c2Cl)cc1	16383892	NNICQPAREBECCI-UHFFFAOYSA-N	298.188	4.465	0	40	CIAB	
O=C(O)c1cccc(Nc2ccnc3ccc(Cl)cc23)c1	26507762	LSPQFSSRGREEPZ-UHFFFAOYSA-N	298.729	4.330	0	40	CIAB	
Cc1ccc(-c2cc(C(=O)Nc3ccccc3)no2)cc1C	27580199	NNHLTOPBQGDOQK-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
O=C(CCc1ccccc1Cl)Nc1ccc2c(c1)CCC2	29770352	QCFNAOYJTPGOFB-UHFFFAOYSA-N	299.801	4.400	0	40	CIAB	
FC(F)(Sc1ccccc1)n1cnc2ccccc21	32817024	UOCMJNLEEJWLAL-UHFFFAOYSA-N	276.311	4.335	0	40	CIAB	
CSc1cccc(NC(=O)N(C)Cc2cccs2)c1	43156983	NQTDBFZDKQYRNS-UHFFFAOYSA-N	292.429	4.134	0	40	CIAB	
FC(F)(F)c1cc(Cl)c(Br)c(Cl)n1	47218573	SWRQXBKMDSJSHC-UHFFFAOYSA-N	294.885	4.170	0	40	CIAB	
CCCNc1ccc([C@H]2CCCCN2CC(C)C)cn1	72213217	REAHHVAQKSALPV-MRXNPFEDSA-N	275.440	4.087	0	40	CIAB	
Cc1ccc([C@@H](C)Nc2ncnc3sccc23)cc1F	94957958	QPESQHHMFOCFHU-SNVBAGLBSA-N	287.363	4.312	0	40	CIAB	
CC(C)(C)Oc1ccc(Br)cc1Cl	95915388	XLHKIRNIFZPTIV-UHFFFAOYSA-N	263.562	4.280	0	40	CIAB	
C[C@H](NC1(c2ccccc2)CCCC1)c1cncc(F)c1	97037784	BVQWXHVTPNCRDA-AWEZNQCLSA-N	284.378	4.341	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2F)cc1	223659311	NMEDHIFGOOMTGN-LLVKDONJSA-N	291.753	4.279	0	40	CIAB	
Nc1cc(Cl)c(NC2CCCC2)c(Br)c1	226317061	ICWXZQNAYIASSC-UHFFFAOYSA-N	289.604	4.039	0	40	CIAB	
Cc1ccc(N[C@H]2C[C@@H](C)N(C=O)c3ccc(C)cc32)cc1	408733048	DWGSJIVWTNPYDX-QAPCUYQASA-N	294.398	4.212	0	40	CIAB	
CCN1C(=O)/C(=C\c2ccc(Cl)cc2)c2ccccc21	409116725	LYHLLSINUIXYKP-PTNGSMBKSA-N	283.758	4.247	0	40	CIAB	
CC(C)(C)c1ccc2c(c1)[C@@H](c1ccccc1)CC(=O)O2	35074	FFTYNCKDAHJROO-OAHLLOKOSA-N	280.367	4.425	0	40	CIAB	
Cc1ccc2c(c1)C(=O)C[C@H](c1ccc(Cl)cc1)O2	115241	MLUSWMOZQHFLIC-MRXNPFEDSA-N	272.731	4.355	0	40	CIAB	
Cc1ccc(C(=O)Oc2ccc(O)c(C(C)(C)C)c2)cc1	363894	KEQGACGPJXTTOU-UHFFFAOYSA-N	284.355	4.217	0	40	CIAB	
CCN(CC)c1ccc(NC(=O)CCc2ccccc2)cc1	384128	ZEDTYAGSJWGKQO-UHFFFAOYSA-N	296.414	4.104	0	40	CIAB	
c1ccc(CSc2snnc2-c2ccccc2)cc1	1385714	GOVYUURNQVGXEY-UHFFFAOYSA-N	284.409	4.497	0	40	CIAB	
S=C(Nc1ccccc1)Nc1cnc2ccccc2c1	1512323	PHOGBJJICYZNGU-UHFFFAOYSA-N	279.368	4.044	0	40	CIAB	
O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)CCCC2	1591113	JMEBPRSEKBPVTN-UHFFFAOYSA-N	294.354	4.240	0	40	CIAB	
COc1cccc(C(=O)CCc2ccc(Cl)cc2)c1	2517268	CUZMQDQHAGAARC-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
Cc1cccc(CCC(=O)c2cc(F)cc(F)c2)c1C	2517465	HEOYOKOZQQVGNI-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
C=CC(=O)Oc1ccc(C(C)(C)c2ccccc2)cc1	2555338	LXSJHLYEDBJAGK-UHFFFAOYSA-N	266.340	4.104	0	40	CIAB	
CC(C)C[C@H]1C[C@H]2[C@@H](O1)c1ccccc1OC2(C)C	3995545	SAYNSLVBCCNEBK-NOLJZWGESA-N	260.377	4.350	0	40	CIAB	
O=C1CCCCCCCCCCCCCC[C@H]1O	4582863	RJCRQMHUBGEVTJ-OAHLLOKOSA-N	254.414	4.391	0	40	CIAB	
O=C(O)/C(=C/c1ccc(O)cc1)c1cccc2ccccc12	4777799	WCWSHQWULMKEEQ-LDADJPATSA-N	290.318	4.171	0	40	CIAB	in-vitro
Cc1c(C(=O)NC2CCCCCC2)oc2c(F)cccc12	7955012	QGILAEHGQYRISU-UHFFFAOYSA-N	289.350	4.333	0	40	CIAB	
Cc1cc(C(=O)Nc2ccccc2Oc2ccccc2)on1	12927456	UVOKIOFUSLRLHL-UHFFFAOYSA-N	294.310	4.028	0	40	CIAB	
Cc1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1	15952144	ABTSLNBOEDVOTC-UHFFFAOYSA-N	266.344	4.128	0	40	CIAB	
CSc1ccc(NC(=O)c2c(C)noc2C(C)C)cc1	16833357	PBCXHIVOEOOAAD-UHFFFAOYSA-N	290.388	4.081	0	40	CIAB	
Cc1cccc(C)c1NC(=S)Nc1cccc(F)c1	17007295	JPYGVJJCUIBVDF-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
COc1ccc(CNc2ccccc2C(C)C)cc1	19907178	JTUOZAUKGPAIOR-UHFFFAOYSA-N	255.361	4.431	0	40	CIAB	
CCc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1	20156645	AEXMYPNIGNIGNP-UHFFFAOYSA-N	256.736	4.446	0	40	CIAB	
Fc1cccc(CNc2nc3ccccc3s2)c1	20473703	UORWHGXHZCAREB-UHFFFAOYSA-N	258.321	4.048	0	40	CIAB	
Cc1cc2cc(NC(=O)c3cc(C)c(C)s3)ccc2[nH]1	32818556	NPGYSIWKFRFPCJ-UHFFFAOYSA-N	284.384	4.407	0	40	CIAB	
Cc1cccc(C)c1N1C(=O)C(C)(C)[C@@H]1c1ccccc1	38337691	DPCJTTXHIMOHKH-KRWDZBQOSA-N	279.383	4.418	0	40	CIAB	
O=C(O)c1cccc(Oc2ccc(Cl)cc2Cl)c1	39369916	YPUMRLRMRBLVOR-UHFFFAOYSA-N	283.110	4.484	0	40	CIAB	
N[C@@H]1C[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1	70452869	JCLUCLDXBZZIJD-LDYMZIIASA-N	268.143	4.068	0	40	CIAB	
c1ccc(Sc2ccc(C3=NCCCC3)cn2)cc1	72217612	OKOGZDUKLXDBCG-UHFFFAOYSA-N	268.385	4.206	0	40	CIAB	
CCOC(=O)/C(Cl)=C/c1ccc(C(C)(C)C)cc1	85396900	MEFFKOSGYVXSGF-RAXLEYEMSA-N	266.768	4.127	0	40	CIAB	
COc1cc(C(=O)c2ccc(C)c(Cl)c2)ccc1F	95916407	DVUVYUVMVVRRFZ-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
COc1cccc(F)c1C(=O)c1cc(Cl)ccc1C	95916559	PLWSZUPFKXHKEB-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
CCOc1ccc(Cc2nc3ccc(C)cc3o2)cc1	199745054	ZTECKJBEXOLERH-UHFFFAOYSA-N	267.328	4.126	0	40	CIAB	
Cc1ccccc1[C@H](NC(=S)Nc1ccncc1)C(C)C	225762673	UOAWUKBHGLTXMU-MRXNPFEDSA-N	299.443	4.074	0	40	CIAB	
Cc1cc(-c2nc3cc(N)cc(C)c3o2)ccc1Cl	226239677	MXXIXOPFVRMTSL-UHFFFAOYSA-N	272.735	4.347	0	40	CIAB	
CCN1C(=O)/C(=C/c2ccccc2Cl)c2ccccc21	409197624	KRBGCOAHZRZSFV-SDNWHVSQSA-N	283.758	4.247	0	40	CIAB	
Nc1ccccc1SCc1cccc(Cl)c1F	111368	WZQDWSOZUPJCTO-UHFFFAOYSA-N	267.756	4.354	0	40	CIAB	
FC(F)(F)c1ccc2cccc(C(F)(F)F)c2n1	173270	NENOMHHOAYYAHX-UHFFFAOYSA-N	265.156	4.272	0	40	CIAB	
Cc1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cc1	311883	BRKQUPHBCLAIDF-UHFFFAOYSA-N	294.181	4.232	0	40	CIAB	
Cc1cccc(CSCc2nc3ccccc3[nH]2)c1	559877	PBLRCUTZMMYVSJ-UHFFFAOYSA-N	268.385	4.305	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)c1cccc(OC)c1	569009	VLSKXWQYPODERB-ZDUSSCGKSA-N	283.371	4.461	0	40	CIAB	
Cc1ccc(C)c(Nc2c(C)ccc(C)c2C(=O)O)c1	1600357	LSHMLRYAZFBPNX-UHFFFAOYSA-N	269.344	4.362	0	40	CIAB	
CC1CCN([C@H](c2ccccc2)[C@@H](O)c2ccccc2)CC1	1666025	CKMLQILTWMWZQS-UXHICEINSA-N	295.426	4.193	0	40	CIAB	
COc1ccc(Oc2cccc3cnccc23)cc1	1730729	FHLYRAMPFFHCHP-UHFFFAOYSA-N	251.285	4.036	0	40	CIAB	
CSc1ccccc1C(=O)CCc1cccc(F)c1	2517328	ZOLZLXYGICVQRU-UHFFFAOYSA-N	274.360	4.363	0	40	CIAB	
Cc1ccc(-c2nc(N3CCCC3)sc2C)cc1C	3312714	VMPDBBUDDWCAPL-UHFFFAOYSA-N	272.417	4.336	0	40	CIAB	
CC(=O)c1ccccc1Oc1ncnc2sc(C)c(C)c12	3430635	FEHVOBRDLYJIPI-UHFFFAOYSA-N	298.367	4.303	0	40	CIAB	
NCC/C=C1/c2ccccc2CSc2ccccc21	4567275	ODRWNMOVHUSDRV-DHDCSXOGSA-N	267.397	4.073	0	40	CIAB	
CC(=O)Nc1ccccc1OCc1c(F)cccc1Cl	5111837	RQMPMTZPEKUPSX-UHFFFAOYSA-N	293.725	4.017	0	40	CIAB	
Cc1ccc(C)c(-c2csc(NC(=O)C3CCC3)n2)c1	5615866	LSJXFXNJNOMPNO-UHFFFAOYSA-N	286.400	4.166	0	40	CIAB	
COc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1	7689870	YBSCURAYGWYPNO-UHFFFAOYSA-N	269.344	4.071	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)CCc1ccccc1F	8268559	XRMAXAVWVFLUIV-UHFFFAOYSA-N	291.753	4.359	0	40	CIAB	
C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccccc1	8279188	ZZZBAYLHOWGKNN-LBPRGKRZSA-N	296.395	4.130	0	40	CIAB	
CCc1ccc2nc(C)c(CN3CCCC[C@@H]3C)c(O)c2c1	8714146	FYLWPXQLUDPAKD-ZDUSSCGKSA-N	298.430	4.186	0	40	CIAB	
Nc1cccc(Cl)c1Oc1ccccc1Cl	8730313	ZOZZOTRVLSHCKE-UHFFFAOYSA-N	254.116	4.368	0	40	CIAB	
Cc1ccc(-c2cc(NC(=O)c3ccc(F)cc3)on2)cc1	8915196	ALYKSDHPVHBFDE-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
CCCNC(=O)N(C)[C@H](C)c1ccc(Cl)cc1Cl	12972440	VUJWSTOUFSBMFA-SECBINFHSA-N	289.206	4.106	0	40	CIAB	
CCOc1ccc([C@@H](C)NC(=O)c2cccc(C)c2C)cc1	22131040	ZZYZEELQQQBNHA-OAHLLOKOSA-N	297.398	4.193	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(F)ccc2F)c(Cl)c1	22563608	GJSCMYQHMAOIGY-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
CCOc1ccc(NC(=O)C2[C@H]3CC/C=C/CC[C@H]23)cc1	31904632	YVWQXXBVWBEEKI-PIGHNIFASA-N	285.387	4.016	0	40	CIAB	
CCCC(=O)c1c(O)c(Cl)cc(Cl)c1Cl	52068509	GBKMMARMRCVMSQ-UHFFFAOYSA-N	267.539	4.335	0	40	CIAB	
Cc1csc(SCCO[C@H]2CCCC[C@@H]2C)n1	62581869	ZEAHWDOLARCZER-JQWIXIFHSA-N	271.451	4.139	0	40	CIAB	
CC(C)c1noc([C@@H](C)N[C@H](C)c2ccc(Cl)cc2)n1	69444102	MRFNLOVSVRMPOJ-GHMZBOCLSA-N	293.798	4.258	0	40	CIAB	
O=C(c1ccc(F)c(C(F)(F)F)c1)C1CCCC1	95731434	ZJOJRUAKRBVWBW-UHFFFAOYSA-N	260.230	4.217	0	40	CIAB	
CCN1C(=O)S/C(=C/c2ccc(C(C)(C)C)cc2)C1=O	96565156	HHSASZBGPFMZFA-JLHYYAGUSA-N	289.400	4.040	0	40	CIAB	
CCCCN1c2ccc(C=O)cc2C(C)=CC1(C)C	223182042	DHTBROIVGDCTRO-UHFFFAOYSA-N	257.377	4.301	0	40	CIAB	
CC(C)C(=O)n1c2c(c3cc(Cl)ccc31)CCCC2	227158109	QWVUMDJUGLVDDP-UHFFFAOYSA-N	275.779	4.470	0	40	CIAB	
CCSc1nc(-c2ccccc2)nc2c1CCCC2	197375	UJOFMOBGBIMVIK-UHFFFAOYSA-N	270.401	4.134	0	40	CIAB	
c1ccc(-c2ccc(-c3nc(-c4ccccn4)no3)cc2)cc1	366941	QWGJENMOSGJVGI-UHFFFAOYSA-N	299.333	4.466	0	40	CIAB	
CCOc1ccc2nc(-n3c(C)ccc3C)sc2c1	3217106	RSPYRULYCIYGIE-UHFFFAOYSA-N	272.373	4.103	0	40	CIAB	
CC[C@@]1(C)C[C@H]([C@@H](CC(=O)O)c2ccc(C)cc2)CCO1	4027646	CCIIGJMLEDCZPA-RYRKJORJSA-N	290.403	4.149	0	40	CIAB	
CCCCCCN1CCN(c2ccccc2Cl)CC1	4054446	ZJGOQWICKIRIIB-UHFFFAOYSA-N	280.843	4.042	0	40	CIAB	
CCNCc1ccc(OCc2ccccc2Cl)cc1	6497334	BFWXNYMHGPAKLL-UHFFFAOYSA-N	275.779	4.029	0	40	CIAB	
CSc1ccccc1NC(=S)Nc1ccc(F)cc1	7529898	SYZBKRZCZUGRRQ-UHFFFAOYSA-N	292.404	4.357	0	40	CIAB	
CC(C)(C)c1ccc(C[n+]2ccc3ccccc3c2)cc1	7714507	CHQOIMIITIJFBP-UHFFFAOYSA-N	276.403	4.473	0	40	CIAB	
FC(F)(F)[C@@H]1CCCN(c2nsc3ccccc23)C1	7985208	OKFHBSMARBUVJC-SECBINFHSA-N	286.322	4.075	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@@H](C)CCc2ccccc2)cc1	10361358	USBGJAVDGJICEG-KRWDZBQOSA-N	295.426	4.065	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1C	11916723	XWBBSLIFXWDASE-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Nc1cc(C(=O)Nc2cccc3ccccc23)ccc1Cl	19270785	ARRFEQJHRSWJLM-UHFFFAOYSA-N	296.757	4.328	0	40	CIAB	
c1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NCc2ccncc2)cc1	19373883	HHQIZBCPNJJMHI-YRPNKDGESA-N	292.426	4.144	0	40	CIAB	
C[C@@H](NCc1cccc2ccccc12)c1ccncc1	20120950	AOECBMQTMMECBC-CQSZACIVSA-N	262.356	4.086	0	40	CIAB	
c1ccc(Cc2nnc(-c3csc4c3CCCC4)o2)cc1	20729524	UUDBICVRGOHYLD-UHFFFAOYSA-N	296.395	4.268	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)OCC(F)(F)F	32628856	YMCMMNNWMOBQLB-UHFFFAOYSA-N	275.270	4.229	0	40	CIAB	in-vitro
Cc1ccc(-c2noc(CNc3ccc(C)c(F)c3)n2)cc1	39987708	LCHZQVMZRHVFEG-UHFFFAOYSA-N	297.333	4.105	0	40	CIAB	
CN1CCC[C@@H]1c1cccnc1SC1CCCCC1	72217286	BDMYZWIPZQZZMY-OAHLLOKOSA-N	276.449	4.273	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)/C=C/c2ccccc2)cc1	78457711	KAQBFRULJSEKPT-GOFCXVBSSA-N	279.383	4.140	0	40	CIAB	
Cc1cccc(C(=O)c2ccc(Br)cc2C)c1	95917179	CUEBHBAKBDGAIX-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
CC(=O)O[C@]1(C)CC[C@H]2C(C)(C)[C@H]3C[C@]21CC[C@H]3C	200271787	OETMLOBORLMQPE-RZQILNRJSA-N	264.409	4.181	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1	224774430	FKEARHWZERNGLC-QGZVFWFLSA-N	297.398	4.193	0	40	CIAB	
Cc1ccc(N[C@@H]2C[C@@H](C)N(C=O)c3ccc(C)cc32)cc1	408733046	DWGSJIVWTNPYDX-CRAIPNDOSA-N	294.398	4.212	0	40	CIAB	
O[C@@H](c1ccc(Cl)cc1)c1ccccc1Cl	1690828	VFGVWLQSEJIIJV-ZDUSSCGKSA-N	253.128	4.075	0	40	CIAB	
COc1cc2c(-c3ccccc3)cnc(C)c2cc1OC	1706018	CBBPRAOIAJNYHI-UHFFFAOYSA-N	279.339	4.227	0	40	CIAB	
c1ccc2c3c([nH]c2c1)[C@H]1C[C@H]2CCCC[C@@H]2CN1CC3	5082443	JUPDIHMJFPDGMY-HBUWYVDXSA-N	280.415	4.277	0	40	CIAB	
C[C@]12C[C@H](Sc3ccccc3N1)c1ccccc1O2	5551197	BQTQFFNTULIAGG-HOTGVXAUSA-N	269.369	4.444	0	40	CIAB	
Cc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1	8187528	RJVOAIUJIQWSDI-UHFFFAOYSA-N	257.720	4.380	0	40	CIAB	
CC(C)CCC[C@H](C)NC(=O)Cc1c[nH]c2ccccc12	10408713	WCKCPHMBGYWMRF-AWEZNQCLSA-N	286.419	4.041	0	40	CIAB	
COc1ccc(CCCC(=O)Nc2ccc(C)c(C)c2)cc1	10776990	WSYSBASFYAVCDY-UHFFFAOYSA-N	297.398	4.273	0	40	CIAB	
CCC1CCC(NC(=O)Nc2cccc(SC)c2)CC1	13320043	FYZPMSVEILCTFN-UHFFFAOYSA-N	292.448	4.499	0	40	CIAB	
Cc1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1	15539007	GBVZMJOKNIPILR-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1ccc(-n2nc(-c3ccc(Cl)cc3)cc2N)cc1C	17087070	SPJWOHLGWCZYJT-UHFFFAOYSA-N	297.789	4.392	0	40	CIAB	
Cc1cc(NC(=O)C2CCCCC2)n(-c2ccccc2C)n1	18195116	MGQCXDHVDRDJKC-UHFFFAOYSA-N	297.402	4.008	0	40	CIAB	
Cc1cc(C)c(C)c(OCC(=O)Nc2ccc(C)c(C)c2)c1	40869038	XJFYXHWQZMLEKI-UHFFFAOYSA-N	297.398	4.246	0	40	CIAB	
C[C@@H](NC(=O)CC(C)(C)C)c1cccc(C(F)(F)F)c1	42672181	LOKRDQOBBWOADT-SNVBAGLBSA-N	287.325	4.319	0	40	CIAB	
Cc1ccccc1Cn1ccc2c(=S)[nH]ccc21	45795893	HAHSYMNSUHFLJX-UHFFFAOYSA-N	254.358	4.056	0	40	CIAB	
Nc1cc(Cl)cc(Cl)c1NC1CCCCC1	45958930	WIHOYSNUCRQTEZ-UHFFFAOYSA-N	259.180	4.320	0	40	CIAB	
COc1ccc(Oc2ccc(Br)cc2)cc1	59882182	RBDDBZWQRJRRBN-UHFFFAOYSA-N	279.133	4.250	0	40	CIAB	
Cc1cc2nc(-c3cccc4ncccc34)[nH]c2cc1C	61415691	RXORHJVRXLWQMS-UHFFFAOYSA-N	273.339	4.395	0	40	CIAB	
C[C@H](CCc1ccccc1)N[C@H](C)Cc1ccccc1	62169714	GDDSUMJFPAHCRT-IAGOWNOFSA-N	267.416	4.229	0	40	CIAB	
CCc1ccc2nccc(Oc3cccc(N)c3)c2c1	64875304	BCRBOGCHUSFLNR-UHFFFAOYSA-N	264.328	4.172	0	40	CIAB	
O=C(CCC1CCCCC1)Nc1cc(-c2ccncc2)no1	96100820	LBFBLQPPMCUSKD-UHFFFAOYSA-N	299.374	4.036	0	40	CIAB	
O=C(CCc1ccccc1Cl)N1CCCc2ccccc21	96650331	OVIKSWAOUWKYNT-UHFFFAOYSA-N	299.801	4.252	0	40	CIAB	
Cc1ccnc(NC(=S)N[C@@H](C)c2cc(C)ccc2C)c1	225538768	AVXWZPNZXZQOMZ-AWEZNQCLSA-N	299.443	4.054	0	40	CIAB	
Oc1ccc(CNc2ccc(Cl)cc2)c2cccnc12	352687	SWCYRPKMLGTKKE-UHFFFAOYSA-N	284.746	4.206	0	40	CIAB	
CC(C)(C)C1CCP(=O)(c2ccccc2)CC1	1612964	GJQJOUVXPNFRTE-UHFFFAOYSA-N	250.322	4.131	0	40	CIAB	
CC(C)CN(CC(C)C)C(=S)Nc1ccc(F)cc1	3269872	HFTHNWAGGGIKRL-UHFFFAOYSA-N	282.428	4.137	0	40	CIAB	
COc1ccc([C@H]2OC[C@@H]3[C@H](C)C=C(C)[C@H]2[C@@H]3C)cc1	4027146	DDAOZVNOWMAWFG-HXEPRHEBSA-N	272.388	4.231	0	40	CIAB	
Cc1cccc(NC2=Nc3cc(Cl)ccc3OC2)c1C	4622468	YPWXFUVJRRHIMT-UHFFFAOYSA-N	286.762	4.491	0	40	CIAB	
CCCCc1ccc(NC(=O)c2ccc(C)o2)cc1	5468061	JBDYLBVFLSJPCR-UHFFFAOYSA-N	257.333	4.183	0	40	CIAB	
CCN(CC)c1cccc(Oc2ncnc3sccc23)c1	5895562	HVLFBHDAQICEHU-UHFFFAOYSA-N	299.399	4.330	0	40	CIAB	
Cc1ccc(F)c(NC(=O)c2ccc(C(F)(F)F)cc2)c1	6308419	YLVDBCUZPIOZOM-UHFFFAOYSA-N	297.251	4.405	0	40	CIAB	
Cc1ccc(F)c(NC(=O)c2cccc(Cl)c2)c1	6308421	YHLUQGYEHDQZPN-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CCSc1ccccc1C(=O)Nc1cccc(F)c1	6439992	OQZMZSRJBCAZBB-UHFFFAOYSA-N	275.348	4.190	0	40	CIAB	
C[C@@H](O)c1cccc(NC(=O)CCC2CCCCC2)c1	8382811	MIMOFQHSYCGCQW-CYBMUJFWSA-N	275.392	4.039	0	40	CIAB	
Cc1c(C(=O)c2ccc(Cl)cc2)oc2cc(N)ccc12	9420468	FKXGQJPJQIISHW-UHFFFAOYSA-N	285.730	4.208	0	40	CIAB	biogenic
O=C(NCCc1cccs1)Nc1cccc2ccccc12	11004931	VLNZJHVERNUZAR-UHFFFAOYSA-N	296.395	4.266	0	40	CIAB	
Cc1cc(NC(=O)Nc2ccccc2)ccc1N1CCCC1	12639033	WCDUNQITATULPL-UHFFFAOYSA-N	295.386	4.239	0	40	CIAB	
Cc1nc(-c2cc(Cl)sc2Cl)cs1	14240112	GLJSHWYXHAVBBD-UHFFFAOYSA-N	250.175	4.487	0	40	CIAB	
S=c1[nH]nc([C@H]2C[C@H]2c2ccccc2)n1-c1ccccc1	16039038	NZNVJIVQSTURJS-GJZGRUSLSA-N	293.395	4.201	0	40	CIAB	
CC(C)(C)c1ccc(OC(=O)C2[C@H]3CCCC[C@@H]23)cc1	18056458	XXQYMFYIPKHHTD-XYPWUTKMSA-N	272.388	4.326	0	40	CIAB	
COC(=O)/C=C(/SCc1ccccc1)c1ccccc1	18194562	FPWLPRQQHSOVJC-FOWTUZBSSA-N	284.380	4.134	0	40	CIAB	
CC[C@@H](NC(=O)[C@H](C)Sc1ccccc1)c1ccccc1	20493557	LQNMUHICDNQHQK-WMLDXEAASA-N	299.439	4.435	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1	32125742	FGYOIRTXWYVZHP-UHFFFAOYSA-N	279.166	4.348	0	40	CIAB	
CC(C)CCC[C@@H](C)NC(=O)Cc1c(F)cccc1Cl	32564219	TUUURGMWMDTQTQ-GFCCVEGCSA-N	299.817	4.353	0	40	CIAB	
FC(F)(F)[C@@H]1CCCN(c2nc3ccccc3s2)C1	32735901	MRELSJMDRLSLOX-SECBINFHSA-N	286.322	4.075	0	40	CIAB	
COc1ccc([C@@H](CC(=O)O)C2CCCCC2)cc1Cl	36140169	SQKWHIHJCAQKRF-ZDUSSCGKSA-N	296.794	4.487	0	40	CIAB	
C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)C1CCC1	45076518	IFRBPOVLUWEQRO-VIFPVBQESA-N	286.202	4.313	0	40	CIAB	
COc1cc(Cl)ccc1C(=O)NC1CCCCCCC1	49398119	VGEURNZKQVATOK-UHFFFAOYSA-N	295.810	4.191	0	40	CIAB	
Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)oc1C	54235165	QVMDQPDYSBLKIU-UHFFFAOYSA-N	298.386	4.477	0	40	CIAB	
Cc1cc(-c2ccccc2C(F)(F)F)ccc1O	65340516	STZZPXAXZVPHLL-UHFFFAOYSA-N	252.235	4.386	0	40	CIAB	
Cc1cc(C)c2cc(C(=O)O)n(Cc3ccccc3)c2c1	71976862	JIUKPMUASZONQN-UHFFFAOYSA-N	279.339	4.005	0	40	CIAB	
C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)c1ccc(Cl)cc1	75107177	QINGXOAZNAYXQU-CXAGYDPISA-N	299.801	4.358	0	40	CIAB	
CC(C)CCOc1ccc(Br)cc1F	95915333	WVVFDACZZWAEBS-UHFFFAOYSA-N	261.134	4.013	0	40	CIAB	
C[C@@H](NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1Cl	102445502	NZMMCAFBIXEOHH-RFGFWPKPSA-N	291.822	4.344	0	40	CIAB	
C[C@@H](NC(=O)c1csc2ccccc12)[C@@H]1C[C@H]2CC[C@H]1C2	102594985	QVJHCRITGRAXRL-OSFYFWSMSA-N	299.439	4.456	0	40	CIAB	
C[C@H](NC(=O)Nc1ccc2c(c1)CCC2)[C@H]1C[C@H]2CC[C@H]1C2	104562216	WEIXNZMXKQYGCW-RASHJEQFSA-N	298.430	4.122	0	40	CIAB	
C[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)CCC2	223147868	SIXIBLZLGIIYNV-LBPRGKRZSA-N	299.801	4.320	0	40	CIAB	
Cc1ccc(C(=O)NC(C)(C)Cc2ccccc2)c(C)c1	223614057	CSSZECKDAOSTNF-UHFFFAOYSA-N	281.399	4.055	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)CCc2ccc(F)cc2)c(C)c1	224844937	UUKGIIAZJVEAAX-HNNXBMFYSA-N	299.389	4.253	0	40	CIAB	
COc1ccccc1[C@@H](C)NC(=O)c1cc(C)c(C)cc1C	225653860	FFMRUMVXXWZZDT-OAHLLOKOSA-N	297.398	4.111	0	40	CIAB	
CC(C)c1[nH]c(-c2ccccc2)c2ncnc(Cl)c12	257197900	MUCBFVWWQALZJF-UHFFFAOYSA-N	271.751	4.402	0	40	CIAB	
C[C@H](NCc1ccccc1)[C@H]1CCCc2ccccc21	521398212	WTENMTYHLJCZRL-MAUKXSAKSA-N	265.400	4.285	0	40	CIAB	
CC1(C)CN(C(=O)[C@@H]2CCCC3(CC3)C2)c2ccccc2O1	1533870523	UDXBZGAQOIAZSX-CQSZACIVSA-N	299.414	4.161	0	40	CIAB	
O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1C[C]2CCC1CC2	1560411652	GEZYMLJRSLNNFF-SJLPKXTDSA-N	294.418	4.099	0	40	CIAB	
Cc1ccc2nc(-c3ccccc3F)cc(C(=O)O)c2c1	323656	PLNIUMTWCNCWPV-UHFFFAOYSA-N	281.286	4.048	0	40	CIAB	
Cc1ccccc1-c1nn2c(C3CCCCC3)nnc2s1	530513	ZAWHZHZTTGMGGP-UHFFFAOYSA-N	298.415	4.209	0	40	CIAB	
CCOc1ccc(NC(=O)C2[C@@H]3CCC=CCC[C@@H]23)cc1	551534	YVWQXXBVWBEEKI-HZPDHXFCSA-N	285.387	4.016	0	40	CIAB	
O=C(Oc1cc(Cl)ccc1Cl)c1ccccc1	1621386	OKPBVUGAFUNVSW-UHFFFAOYSA-N	267.111	4.213	0	40	CIAB	
CCCC(=O)N(C1CCCCC1)C1CCCCC1	1686448	RIDOLYHHRYAFNH-UHFFFAOYSA-N	251.414	4.281	0	40	CIAB	
COc1ccc(Nc2nc3c(OC)cccc3s2)cc1	4061283	HGTLZYNFSJVDFK-UHFFFAOYSA-N	286.356	4.057	0	40	CIAB	
Cc1[nH]c2ccc(C(=O)NCCC3=CCCCC3)cc2c1C	6662290	AIVRZRRFGPLGPK-UHFFFAOYSA-N	296.414	4.405	0	40	CIAB	
C[C@@H](N1Cc2ccccc2C1=N)C12CC3CC(CC(C3)C1)C2	6962470	IXZXIAZWFMKHOP-XXWNAHEMSA-N	294.442	4.432	0	40	CIAB	
CCOc1ccc2ccccc2c1CNC(C)(C)C	8325058	VXEAUOWHKXCFLB-UHFFFAOYSA-N	257.377	4.127	0	40	CIAB	
C[C@@H]1CCCN(C(=O)c2ccccc2Nc2ccccc2)C1	12610170	TXXBMRMDRAAZJS-OAHLLOKOSA-N	294.398	4.302	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)c(C)c1	15934133	MKDWQYNQCGNQGX-UHFFFAOYSA-N	280.371	4.436	0	40	CIAB	
CC(C)c1c(C(=O)O)cnn1-c1ccc(Cl)cc1Cl	20082294	MVYVJWRFMIPUPR-UHFFFAOYSA-N	299.157	4.001	0	40	CIAB	
Cc1ccc(C(=O)N2CCC[C@@H]2c2ccccc2)c(C)c1	22328549	OTNGKGDOJGXVCB-GOSISDBHSA-N	279.383	4.281	0	40	CIAB	
CC(=O)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccccc1	28521480	DJIMRCGWGPBZPM-QGZVFWFLSA-N	298.773	4.038	0	40	CIAB	
CC(C)c1nc(CC(=O)Nc2ccc(Cl)cc2)cs1	31663776	GURGXISOMWBQOC-UHFFFAOYSA-N	294.807	4.101	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)c1cc(-c2ccccc2)no1	33145534	SSMKDJXJDWXSPE-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
O=C([C@H]1CC=CCC1)N(C1CC1)[C@H]1CCc2ccccc21	40155087	HHCFVICEUQUSNA-YJBOKZPZSA-N	281.399	4.021	0	40	CIAB	
CCNc1nc(Nc2cccc(C)c2)nc2ccccc12	41147307	UNLJDXVZHRKAMR-UHFFFAOYSA-N	278.359	4.114	0	40	CIAB	
c1cc(SC2CCCCC2)ncc1[C@@H]1CCCCN1	72217253	UORKNNKYDGMTAE-HNNXBMFYSA-N	276.449	4.321	0	40	CIAB	
c1ccc(CN2CCCC[C@@H]2c2ccsc2)cc1	72221700	CYOUWRXQLIHQAZ-MRXNPFEDSA-N	257.402	4.475	0	40	CIAB	
Cc1cc2c(cc1Cl)C(=O)[C@@H](c1ccccc1)CO2	72408187	XQJPEEYCEKLSMZ-CYBMUJFWSA-N	272.731	4.007	0	40	CIAB	
Cc1cc(C)c2nc(-c3ccc(C)c(N)c3)sc2c1	73635421	QTENKWPIRVACGP-UHFFFAOYSA-N	268.385	4.471	0	40	CIAB	
CC(C)Cc1nnc([C@H](C)Sc2cccs2)o1	96409107	CXBLUAQPRQWGEQ-VIFPVBQESA-N	268.407	4.183	0	40	CIAB	
CC[C@H](C(=O)c1ccc(OC)cc1OC)c1ccccc1	165423195	IDWAGFREEDFYNE-HNNXBMFYSA-N	284.355	4.080	0	40	CIAB	
FC(F)(F)c1ccc2c(Br)cccc2n1	383463680	HUQUQPOWIYVIFZ-UHFFFAOYSA-N	276.055	4.016	0	40	CIAB	
CCC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F	575243186	WTMUYLQRHUZZAG-UHFFFAOYSA-N	270.172	4.317	0	40	CIAB	
CC1(C)CN(C(=O)[C@@H]2CC[C@H]3C[C@H]3CC2)c2ccccc2O1	1525886257	UVZRSTBUYSSBML-QDMKHBRRSA-N	299.414	4.017	0	40	CIAB	
O=C(Nc1nc(-c2cccs2)cs1)c1cccs1	567723	LBJTYYDGTXOZHH-UHFFFAOYSA-N	292.410	4.185	0	40	CIAB	
CCCCCCOc1ccc2c3c(c(=O)oc2c1)CCC3	2180698	LYUCJVPMNLRMCV-UHFFFAOYSA-N	286.371	4.241	0	40	CIAB	
Fc1ccc(Nc2nc3ccc(F)cc3s2)cc1	4137788	QFAXHTQHJLHOKZ-UHFFFAOYSA-N	262.284	4.318	0	40	CIAB	
CCCCC/C(=C/c1ccccc1)[C@H]1OC[C@H](C)O1	4692671	ZPFONCVCIDIULW-PNBQMMRZSA-N	260.377	4.412	0	40	CIAB	
COc1ccc(-c2csc(NC3CC3)n2)cc1Cl	7644002	MCRYDMHXEHTDSY-UHFFFAOYSA-N	280.780	4.046	0	40	CIAB	
Cc1ccc(S[C@@H](C)C(=O)Nc2cccc(C)c2)cc1	19009012	SMNDAPJCXYDUEJ-AWEZNQCLSA-N	285.412	4.423	0	40	CIAB	
Cc1c(N)cccc1NC(=O)c1ccc(Cl)cc1Cl	19736254	PRMSUKZSAMTVFS-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CC[C@@H](C)Oc1ccc(C(=O)Nc2cccc(N)c2C)cc1	19736757	AQHGXZPLIAZIOY-GFCCVEGCSA-N	298.386	4.007	0	40	CIAB	
OCc1cccc(OCc2ccc(Cl)c(Cl)c2)c1	20521728	NYCSQRPYKUQRLT-UHFFFAOYSA-N	283.154	4.065	0	40	CIAB	
CCC[C@@H](O)c1nc2ccccc2n1Cc1ccc(F)cc1	20897548	QCJVNZDPYGGNFP-QGZVFWFLSA-N	298.361	4.057	0	40	CIAB	
C=C1c2ccccc2NC(=O)N1[C@@H](C)c1ccccc1F	25045893	VWSBUZYOLQEMFY-NSHDSACASA-N	282.318	4.405	0	40	CIAB	
Cc1cc(-c2ccc(C(F)(F)F)cc2)c(C(=O)O)s1	26892276	PKLSPOWCVQBVGA-UHFFFAOYSA-N	286.274	4.441	0	40	CIAB	
Cc1ccc(Cn2cc(SCCN)c3ccccc32)cc1	35587939	KPFLTGJKDHDMAM-UHFFFAOYSA-N	296.439	4.049	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2ccccc2OC(C)C)c1	42919464	HYUZRPUFQFXBQQ-UHFFFAOYSA-N	283.371	4.343	0	40	CIAB	
Nc1nc(C2CC2)c(Cc2cccc(C(F)(F)F)c2)s1	47844171	NXZCQODHMBVFLF-UHFFFAOYSA-N	298.333	4.212	0	40	CIAB	in-vitro
O=[S@@](Cc1ccccc1)Cc1cccc(C(F)(F)F)c1	58328662	SSZQMFDEICNWHI-HXUWFJFHSA-N	298.329	4.154	0	40	CIAB	
Brc1ccccc1C1SCCCS1	74937704	DZEDCNZMBVQNRP-UHFFFAOYSA-N	275.236	4.318	0	40	CIAB	
CC(C)(C)C(=O)Nc1c(C(=O)O)cccc1-c1ccccc1	98174906	AWWCSEWSPKXERY-UHFFFAOYSA-N	297.354	4.036	0	40	CIAB	
COc1ccccc1C(=O)N[C@@H](C)c1cc(C)c(C)cc1C	223402502	YFDUKNLCHOCAMT-HNNXBMFYSA-N	297.398	4.111	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1ccc(OC(C)C)cc1	224272624	DYSIWCTXGGHSGP-OAHLLOKOSA-N	291.435	4.420	0	40	CIAB	
COc1cccc(C(=O)Nc2ccccc2C(C)C)c1OC	225044076	XWCAUZQWAOGDEA-UHFFFAOYSA-N	299.370	4.080	0	40	CIAB	
Cc1ccc(-c2c(-c3ccccc3)sc(=N)n2C)cc1	409226635	VNQDLRLXNDHXIV-UHFFFAOYSA-N	280.396	4.208	0	40	CIAB	
CC(C)Oc1ccccc1-c1ccc(C(=O)O)c(C(C)C)n1	585265944	VGXJGXWXIKNWGI-UHFFFAOYSA-N	299.370	4.357	0	40	CIAB	
Cc1ccc(O[C@H](C)n2ccc3c2CCCC3)cc1	116012	BONFQQHQAWLVCM-CQSZACIVSA-N	255.361	4.273	0	40	CIAB	
CC1(C)C[C@@H](c2nc(-c3ccccc3)cs2)CCO1	305794	WBYFUDAJPMHODG-ZDUSSCGKSA-N	273.401	4.483	0	40	CIAB	
O=C(c1ccccc1)c1cc(Cl)ccc1Br	1717229	MKCLVAZPKSCYQH-UHFFFAOYSA-N	295.563	4.334	0	40	CIAB	
COc1ccc(-c2csc3c(Cl)ncnc23)cc1	2541408	YNNAGDCTUSMWFZ-UHFFFAOYSA-N	276.748	4.020	0	40	CIAB	
COc1ccccc1-c1csc(-c2ccccc2)n1	3353746	HRZQFHHBFQSHOX-UHFFFAOYSA-N	267.353	4.486	0	40	CIAB	
CCc1nc(NC2CCCC2)c2oc3ccccc3c2n1	5164872	ZJOZUQFNWLBGOL-UHFFFAOYSA-N	281.359	4.293	0	40	CIAB	
Cc1cc(C)nc(NC(=O)c2ccc(C(C)(C)C)cc2)c1	5935362	BDIZAYIXSPVXMU-UHFFFAOYSA-N	282.387	4.248	0	40	CIAB	
CC[C@@H](C)NCc1ccc(-c2cccc(Cl)c2)o1	7524832	DIIGSYZRFYXRJV-LLVKDONJSA-N	263.768	4.488	0	40	CIAB	
Cc1ccsc1CN(C)C(=S)Nc1ccccc1F	8081795	PUZYWJMCYPVPCJ-UHFFFAOYSA-N	294.420	4.024	0	40	CIAB	
C[C@@H](C(=O)C12CC3CC(CC(C3)C1)C2)[C@@H](O)c1ccccc1	8655900	UTMGSMUZUXLPQE-SXTJGGRASA-N	298.426	4.142	0	40	CIAB	
O=C(Nc1cc(-c2ccccc2)no1)c1cccc(Cl)c1	8916779	LDUVZJUUZMPYQX-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
Cc1ccc(C(=O)NCCCc2ccccc2Cl)cc1	10542269	BYNINWVGOTZOMI-UHFFFAOYSA-N	287.790	4.011	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1ccccc1OC(F)F	12753240	YJAGJTRAINLMTF-UHFFFAOYSA-N	291.297	4.157	0	40	CIAB	
Cc1nc(/C=C/C(=O)Nc2ccc(C(C)C)cc2)cs1	14222228	ZIUZOBMTYRLQNV-CMDGGOBGSA-N	286.400	4.227	0	40	CIAB	
Fc1ccc(OCc2cc(-c3ccccc3)on2)cc1	32745079	JTWOFBDIMYRSMJ-UHFFFAOYSA-N	269.275	4.060	0	40	CIAB	
CCCOc1ccc(-c2nc(-c3cccs3)no2)cc1	35671888	WBXYZQBCAFEJIC-UHFFFAOYSA-N	286.356	4.254	0	40	CIAB	
O=C(Cc1cccs1)c1c(Cl)cccc1Cl	38126010	KUOUVUDERPHOGV-UHFFFAOYSA-N	271.168	4.480	0	40	CIAB	
O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1ccsc1	40527909	MDJGKBHNLRUQRR-AWEZNQCLSA-N	290.363	4.256	0	40	CIAB	
Cc1csc(SCc2cc(F)cc3cccnc23)n1	48309335	YABCLMULKPNSTJ-UHFFFAOYSA-N	290.388	4.431	0	40	CIAB	
Cn1c(-c2ccncc2)c2ccccc2c1-c1ccncc1	71256045	UNPZYNIPQHSSLI-UHFFFAOYSA-N	285.350	4.302	0	40	CIAB	
CC(C)CN1CCCC[C@H]1c1cccnc1OC(C)C	72211982	MNGDQHLUIUDWTJ-INIZCTEOSA-N	276.424	4.052	0	40	CIAB	
C[C@@H](c1ccccc1)[C@@H](C)NCc1ccc(Cl)nc1	83473725	XWOVXHCQBHLQIT-CHWSQXEVSA-N	274.795	4.017	0	40	CIAB	
Cc1ccc(C(=O)c2cccc(Cl)c2C)cc1F	95916345	KWBXXVGCIHWSGR-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
CCCCc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	101036387	PKCXZIIGNLTGJK-BFYDXBDKSA-N	271.404	4.404	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1C[C@@H]2CC[C@@H]1C2	102183761	GJVHXDACZLZVES-FXPVBKGRSA-N	284.186	4.368	0	40	CIAB	
CC(C)C(=O)c1ccc(Br)c(C(F)(F)F)c1	167723831	IPANIDIXYWPYDA-UHFFFAOYSA-N	295.098	4.307	0	40	CIAB	
CCc1ccccc1NC(=O)CCc1ccc(C)c(C)c1	224957095	RCSKHYSUHDFFEE-UHFFFAOYSA-N	281.399	4.437	0	40	CIAB	
Cc1[nH]c2ccc(C(=O)NC3CCCCCC3)cc2c1C	115373	DCODCLRCSDABIP-UHFFFAOYSA-N	284.403	4.237	0	40	CIAB	
CC1(C)COC(CCCC(=O)c2ccc(Cl)cc2)OC1	2518049	GMBGSQXZUFAJIE-UHFFFAOYSA-N	296.794	4.092	0	40	CIAB	
Cc1cccc(/C=C/C(=O)Nc2ccc(C)c(F)c2)c1	2582808	CMDSBVPYIYNTRG-VQHVLOKHSA-N	269.319	4.094	0	40	CIAB	
C[C@H]1CCc2c(C(=O)N3CCc4ccccc43)csc2C1	2634931	OPYDTGRCWKRARH-LBPRGKRZSA-N	297.423	4.076	0	40	CIAB	
O=C(NCc1cccc(C(F)(F)F)c1)Nc1ccccc1	2762700	XEPPMGRLFLBFAI-UHFFFAOYSA-N	294.276	4.027	0	40	CIAB	
CCCC(=O)Nc1ccc(OCc2ccccc2)cc1	3103944	AUBIJFGJVLCQIU-UHFFFAOYSA-N	269.344	4.004	0	40	CIAB	
Fc1ccc([C@@H]2SCc3nc4ccccc4n32)cc1F	5545937	RXSLHEFJEDSTSE-HNNXBMFYSA-N	288.322	4.108	0	40	CIAB	
CC[C@@H](C)NCc1cccc(OCc2ccc(F)cc2)c1	5907293	QQJWSUMMWQODIC-CQSZACIVSA-N	287.378	4.293	0	40	CIAB	
Cc1cc(C(=O)N[C@H]2CCCc3ccccc32)c(C)s1	8232269	KOJJIVPAWRQANK-INIZCTEOSA-N	285.412	4.172	0	40	CIAB	
O=C(c1cc2ccccc2o1)N1CCC[C@@H]1c1cccs1	14110110	VBILNNYDEYMFNY-CYBMUJFWSA-N	297.379	4.472	0	40	CIAB	
Cc1c(C(=O)OCc2cccc(F)c2)oc2ccccc12	15087985	XJPOJRHHPVHCQG-UHFFFAOYSA-N	284.286	4.237	0	40	CIAB	
Cc1scc(C(=O)Nc2ccncc2)c1-c1ccccc1	16602818	RENJEIOHIAATQR-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
Cc1ccc(OCc2nc3c(C)cccc3[nH]2)c(C)c1	21658795	CAHPUJDMPQZBJV-UHFFFAOYSA-N	266.344	4.067	0	40	CIAB	
O=C(O)c1ccc(Oc2cccc(Cl)c2Cl)cc1	21809257	ACGDYYPHNSLNSS-UHFFFAOYSA-N	283.110	4.484	0	40	CIAB	in-vitro
Cc1cccc(-c2nc(Cl)nn2-c2ccc(F)cc2)c1	22125825	OTRSNMNMWBXQHK-UHFFFAOYSA-N	287.725	4.035	0	40	CIAB	
CC(C)c1nnc(SCc2ccc(F)cc2)n1C1CC1	32865339	FLGMGGOGGXRNRI-UHFFFAOYSA-N	291.395	4.168	0	40	CIAB	
C[C@@H](NCc1ccc2ccccc2c1)c1cccc(O)c1	37150872	MGMONUFDNOOUIS-CQSZACIVSA-N	277.367	4.396	0	40	CIAB	
COc1ccccc1CN(C)[C@@H](C)c1ccc(F)cc1	40007505	VTRSEOZZZSRURO-ZDUSSCGKSA-N	273.351	4.027	0	40	CIAB	
Cc1cccc(-c2nnc([C@H](C)Sc3ccccn3)o2)c1	40024274	PZDZQCSEIPIVAI-LBPRGKRZSA-N	297.383	4.293	0	40	CIAB	
Cc1ccc(N2C=CC(C)(C)N=C2S)cc1Cl	54957139	PEVWGMOUZRYVEX-UHFFFAOYSA-N	266.797	4.047	0	40	CIAB	
Cc1ccccc1CCCn1ccc(=O)c2sccc21	84235716	UGHSTWSNJZTOJO-UHFFFAOYSA-N	283.396	4.004	0	40	CIAB	
FC(F)(F)c1cccc2c1[C@@H]1C=C(Br)[C@H]2O1	96171580	NYFKHWIYOJGVDJ-WPRPVWTQSA-N	291.066	4.110	0	40	CIAB	
O=C(C1CCC1)N1CCCC[C@@H](c2ccc(Cl)cc2)C1	206879115	CFLFXYNWRRSVPF-OAHLLOKOSA-N	291.822	4.236	0	40	CIAB	
COc1c(F)cccc1C(=O)C[C@@H](C)CC(C)(C)C	575359101	QOEVGRXIPPIWDI-LLVKDONJSA-N	266.356	4.479	0	40	CIAB	
CCC(C)(C)C(=O)c1cc(F)cc(C(F)(F)F)c1	575360245	ABDFRZXIFUNTLU-UHFFFAOYSA-N	262.246	4.463	0	40	CIAB	
Cc1ccc2nc(C)cc(NCc3ccccc3)c2c1	120785	YJBWWFHPXSSUQO-UHFFFAOYSA-N	262.356	4.464	0	40	CIAB	
CC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1	142906	ZRPOSCDUALZSLM-UHFFFAOYSA-N	255.100	4.456	0	40	CIAB	
Cc1ccc(OC(=O)Cc2ccc(Cl)cc2)c(C)c1	363864	CJSMXKQQASNHDS-UHFFFAOYSA-N	274.747	4.105	0	40	CIAB	
C=CCn1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1	559683	WEHTZOLJWRGHBH-UHFFFAOYSA-N	289.762	4.012	0	40	CIAB	
Cc1nc(Nc2ccccc2)c2oc3ccccc3c2n1	3680516	VPKWMRGZDHKYFO-UHFFFAOYSA-N	275.311	4.428	0	40	CIAB	
Cc1cc(Cl)ccc1O/C=C1\OC(=O)c2ccccc21	6527815	NYEFJSBEZBGDPI-DHDCSXOGSA-N	286.714	4.196	0	40	CIAB	
Cn1c2c(c3ccccc31)CCN1C[C@H]3CCCC[C@@H]3C[C@H]21	8616302	SNMPZBCEJSLAEK-SPYBWZPUSA-N	294.442	4.288	0	40	CIAB	
C[C@@H]1CCCN(C(=O)CCc2ccc(C(C)(C)C)cc2)C1	10541675	PKJNTJICKAHUQG-OAHLLOKOSA-N	287.447	4.175	0	40	CIAB	
CC[C@@H](C(=O)Nc1cccc2cccnc12)c1ccccc1	14517782	BNIMKOAAUUCYBC-MRXNPFEDSA-N	290.366	4.367	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1	15186926	PLGCBFLURRKGLO-CQSZACIVSA-N	285.412	4.423	0	40	CIAB	
Cc1ccc(COc2c(C)cc(C=O)cc2C)cc1	20297948	MMPPXIPSPGHBJJ-UHFFFAOYSA-N	254.329	4.003	0	40	CIAB	
CCC1=Nc2ccccc2NC(N)=C1c1ccc(F)cc1	20635368	VKCRGAUAQYBYJF-UHFFFAOYSA-N	281.334	4.061	0	40	CIAB	
CCCNCc1ccc(-c2ccc(C)c(Cl)c2)o1	20876593	KRPZBHSTYAFTTI-UHFFFAOYSA-N	263.768	4.408	0	40	CIAB	
CCC[C@H](C)C(=O)Nc1ccc(-c2nccs2)cc1	32983581	MAPQTNTXANJZJP-NSHDSACASA-N	274.389	4.185	0	40	CIAB	
Cc1ccc(CN[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)s1	34995699	PKKNCFQHEHWILZ-INWMFGNUSA-N	263.450	4.361	0	40	CIAB	
O=C1CC[C@H](c2c[nH]c3ccccc23)N1Cc1ccccc1	35325768	KFOSYPHFPZSUIJ-GOSISDBHSA-N	290.366	4.032	0	40	CIAB	
C[C@@H]1[C@@H](c2ccc(O)cc2)c2cc3c(cc2C[C@H]1C)OCO3	36649201	DETVAFXBZLMAEB-UFYHVXEKSA-N	296.366	4.081	0	40	CIAB	biogenic,in-vitro
O[C@H](c1ccc(Cl)cc1)c1ccc(Br)cc1	37658107	LJKBUKUTDSVGIX-ZDUSSCGKSA-N	297.579	4.184	0	40	CIAB	
Cc1cc(N)cc(C)c1NC(=O)c1ccc(C(C)C)cc1	45888523	ZZXXCKOIMOMRJS-UHFFFAOYSA-N	282.387	4.261	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)c1ccccc1Cl	55200413	KRHMQUJVDDEREF-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
Cc1cc(CSCc2cc(-c3ccccc3)on2)on1	71795973	IODPEKDMDNKJJB-UHFFFAOYSA-N	286.356	4.071	0	40	CIAB	
CC[C@@H](NCc1ccc(NC(=O)OC)cc1)c1ccccc1	71902502	IRVKBHHFEQPZHE-QGZVFWFLSA-N	298.386	4.106	0	40	CIAB	
CCCO[C@H](CC)c1ccc(Br)cc1	72210024	NFSBAYCVMZVYQI-GFCCVEGCSA-N	257.171	4.327	0	40	CIAB	
CCCCNc1ccc([C@@H]2CCCCN2CC(C)C)cn1	72213680	WKPZWMOYZWNUCB-KRWDZBQOSA-N	289.467	4.477	0	40	CIAB	
CCCN1CCCC[C@H]1c1cnc2ccccc2c1	72219584	YAJPBAZKYBDVLZ-KRWDZBQOSA-N	254.377	4.172	0	40	CIAB	
CC[C@H](C)Sc1nnc(COc2cc(C)ccc2C)o1	78836641	HSXLLFMEGDRAJW-LBPRGKRZSA-N	292.404	4.156	0	40	CIAB	
CN(c1ccccc1)c1ccc(Br)cc1	95915788	MKKXGDGGJNGLQP-UHFFFAOYSA-N	262.150	4.217	0	40	CIAB	
CSc1ccc(C(=O)c2cc(F)ccc2C)cc1	95917029	LFASJABMXZUBTR-UHFFFAOYSA-N	260.333	4.087	0	40	CIAB	
Cc1cccc(C(=O)c2ccccc2OC(F)(F)F)c1	95917411	NNDHXUHFOVCZHP-UHFFFAOYSA-N	280.245	4.125	0	40	CIAB	
CCc1ccc([C@@H](C)N[C@@H](C)c2csc(C)n2)o1	95967828	AJRBWPQGFMQXTA-VHSXEESVSA-N	264.394	4.019	0	40	CIAB	
CCNCc1c(C)n(CC)c2ccc(O[C@H](C)CC)cc12	223764589	ZWLJDRYTNZPLSJ-CYBMUJFWSA-N	288.435	4.256	0	40	CIAB	
Cc1ncnc2oc(-c3ccco3)c(-c3ccco3)c12	559630	HWVZIYSGYGTONH-UHFFFAOYSA-N	266.256	4.051	0	40	CIAB	
O=C(COc1cccc(Cl)c1)Nc1ccc(Cl)cc1	1749698	YQVFPTRVBIAEFF-UHFFFAOYSA-N	296.153	4.011	0	40	CIAB	
CCCSc1nc(N)c2c3c(sc2n1)CCC[C@@H]3C	1796808	QOWVXVDODPDKQL-QMMMGPOBSA-N	293.461	4.215	0	40	CIAB	
C[C@@H]1CCc2sc(C(=O)NCC3CCCCC3)cc2C1	3453798	HDRAVLGFLNXNME-GFCCVEGCSA-N	291.460	4.183	0	40	CIAB	
Cc1cc(C)c(NC(=O)/C=C/c2cccc(F)c2)c(C)c1	3547891	WYXBDMFKDCHOJG-BQYQJAHWSA-N	283.346	4.403	0	40	CIAB	
C[C@H](NCc1cccs1)C12CC3CC(CC(C3)C1)C2	4143569	GOEUMOGGECTUKN-ORVZXPRGSA-N	275.461	4.443	0	40	CIAB	
O=C(O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1	4218940	QQWGTGSIWXIDOA-UHFFFAOYSA-N	282.217	4.196	0	40	CIAB	in-vitro
Cc1ccc2ncc3c(-c4ccccc4)n[nH]c3c2c1	4927916	JAXQEIROXIQIKY-UHFFFAOYSA-N	259.312	4.087	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=S)Nc1ccc(F)cc1	16240970	ULVKCMUARMAITR-GFCCVEGCSA-N	288.391	4.182	0	40	CIAB	
Cc1ccc(-c2csc(Nc3ccccn3)n2)s1	23625575	DWCRYXPYGXJBPC-UHFFFAOYSA-N	273.386	4.319	0	40	CIAB	
O=C(c1cc(Cl)cc(Cl)c1)c1cccs1	34976762	IDXQZAXIGKDQFI-UHFFFAOYSA-N	257.141	4.286	0	40	CIAB	
COc1ccc(F)cc1C(=O)c1cc(Cl)ccc1Cl	37362386	YDTWCZDREGIFCY-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
C[C@H](NCc1cscn1)c1cccc2ccccc12	40420865	DTJPTFGGLWZFQG-LBPRGKRZSA-N	268.385	4.147	0	40	CIAB	
O=C(Nc1cccs1)N(Cc1ccsc1)C1CC1	44446743	XLFOZYBFAPKTDT-UHFFFAOYSA-N	278.402	4.006	0	40	CIAB	
CC[C@H](NCc1ccc(NC(=O)OC)cc1)c1ccccc1	71902501	IRVKBHHFEQPZHE-KRWDZBQOSA-N	298.386	4.106	0	40	CIAB	
FC(F)(F)c1ccccc1Cn1cnc2ccccc21	75937193	ZHSYFVVSRGBNQT-UHFFFAOYSA-N	276.261	4.103	0	40	CIAB	
CC(C)C(=O)N(c1cccc(C(F)(F)F)c1)[C@@H](C)C1CC1	84370493	IYZBOWOKNRHQAL-NSHDSACASA-N	299.336	4.493	0	40	CIAB	
O=C(C=C(C1CC1)C1CC1)N1CCC[C@H]1C1CCCCC1	84543916	CVDLSYRNYUHWER-SFHVURJKSA-N	287.447	4.304	0	40	CIAB	
Cc1ccc2nc(-c3cc(Br)cs3)[nH]c2c1	96170940	DLZHHSHPVOUHNH-UHFFFAOYSA-N	293.189	4.362	0	40	CIAB	
C[C@H](NC(=O)CCCc1cccs1)[C@H]1C[C@@H]2CC[C@@H]1C2	102999304	HDOBXSILQFAEFC-DSJMHWKBSA-N	291.460	4.012	0	40	CIAB	
Cc1ccc(CN[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)s1	103465933	PKKNCFQHEHWILZ-NOLJZWGESA-N	263.450	4.361	0	40	CIAB	
C[C@@H]1[C@H]2[C@H]3CC[C@@H]4C5[C@H]6CC[C@@H]7[C@H]1[C@@H]1[C@@H]2[C@H]([C@@H]43)C5(C)[C@@H]1[C@H]67	104294904	SXQZLBASTILVMW-KESNUHOPSA-N	280.455	4.309	0	40	CIAB	
CC[C@H](NC(=O)CCc1ccc(F)cc1)c1ccccc1	223943460	JHVKNDXIUVVTOR-KRWDZBQOSA-N	285.362	4.026	0	40	CIAB	
Cc1cccc([C@H](NC(=O)C(C)(C)C)c2ccccc2)c1	224405507	AUWFMDKQELITIV-QGZVFWFLSA-N	281.399	4.247	0	40	CIAB	
CCSc1ccccc1C(=O)NC[C@@H](C)c1ccccc1	224639466	UFVLJKOSFQEZJZ-CQSZACIVSA-N	299.439	4.332	0	40	CIAB	
Cc1ccccc1C[C@H](Oc1ccccc1C(C)C)C(=O)O	225015624	SXFUMGFBIBOCRB-SFHVURJKSA-N	298.382	4.193	0	40	CIAB	
Cc1ccc(C(=O)NCCSC2CCCCC2)c(C)c1	225420029	NWCUCKGNKQEXJJ-UHFFFAOYSA-N	291.460	4.099	0	40	CIAB	
COc1ccc(C)cc1NC(=O)CCc1ccc(C)c(C)c1	225822199	BHJAFEDHNORVGE-UHFFFAOYSA-N	297.398	4.192	0	40	CIAB	
Cc1ccc(N[C@H]2C[C@H](C)N(C=O)c3ccc(C)cc32)cc1	408733116	DWGSJIVWTNPYDX-YJBOKZPZSA-N	294.398	4.212	0	40	CIAB	
Cc1ccc(NC(=O)N2[C@H]3CC[C@H]2CC(=C2CC2)C3)cc1	1776008822	PCHXPZDGPLJIMV-IRXDYDNUSA-N	282.387	4.244	0	40	CIAB	
CCN(C(=O)c1cc2ccccc2cc1O)c1ccccc1	1670128	LMYXBDZYOSAFCM-UHFFFAOYSA-N	291.350	4.212	0	40	CIAB	
Cc1n[nH]c(C)c1CCCCOc1cccc(Cl)c1	2497223	MCJIREPCKWOZLT-UHFFFAOYSA-N	278.783	4.082	0	40	CIAB	
Cc1sc2ncnc(Oc3ccc(F)cc3)c2c1C	3314597	NDIKGNYTJXJZNS-UHFFFAOYSA-N	274.320	4.240	0	40	CIAB	
c1cc2nc(c1)CSCCCCCCSC2	4773699	URCBZAWCEGFSMJ-UHFFFAOYSA-N	253.436	4.122	0	40	CIAB	
O=C(Cc1ccccc1F)Nc1cc(Cl)ccc1Cl	7652096	UWNSNIBNMGYUGW-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
O=C(Nc1ccccc1)c1cc(-c2ccc(Cl)cc2)on1	11915683	SHIKODLCOFKNGI-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
CN(Cc1ccc(Cl)cc1)C(=O)c1cc2ccccc2o1	12852771	AESHLUISLYOENL-UHFFFAOYSA-N	299.757	4.358	0	40	CIAB	
C[C@@H]1N[C@@H]2CC(C)(C)CC[C@@H]2c2c1[nH]c1ccccc21	13382127	GAYOPOORDLRTFT-CORIIIEPSA-N	268.404	4.494	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1ccc2[nH]ccc2c1	13626176	POZRCCHFKPVJOR-ZDUSSCGKSA-N	272.392	4.114	0	40	CIAB	
Cc1ccccc1NC(=S)Nc1cccc2cnccc12	13684471	KISJSRCNQYPEQC-UHFFFAOYSA-N	293.395	4.352	0	40	CIAB	
CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1cc(C)cc(C)c1	14013310	VYNCFJLBNCYGGA-GOSISDBHSA-N	297.398	4.408	0	40	CIAB	
CC(C)C[C@H]1C2=C(CCCC2)C(=O)N1Cc1ccccc1	39277355	YYEWUMPOJTWQJI-SFHVURJKSA-N	283.415	4.314	0	40	CIAB	
Fc1cc(Br)ccc1COC1CCCCC1	49600844	KUVDAZOXZFARSA-UHFFFAOYSA-N	287.172	4.438	0	40	CIAB	
O=C(Cc1ccccc1F)Nc1ccccc1C(F)(F)F	70735537	NJMFUAPIQOMGAF-UHFFFAOYSA-N	297.251	4.026	0	40	CIAB	
CC(C)(C)c1cnc(-c2ccc(Br)cc2)o1	72209964	ZVHKLDRZADJUFZ-UHFFFAOYSA-N	280.165	4.402	0	40	CIAB	
c1cncc(COc2ccccc2CNC2CCCCC2)c1	78877184	MFBFUNBYWFFFPE-UHFFFAOYSA-N	296.414	4.083	0	40	CIAB	
Cc1nc(C)c(-c2nnc(S[C@@H]3C=CCCC3)o2)s1	84062524	PZZFSAXTLYTAPI-SNVBAGLBSA-N	293.417	4.011	0	40	CIAB	
O=c1ccn(Cc2cccc3ccccc23)c2ccsc12	84598519	GNOKQVGAWZHHBK-UHFFFAOYSA-N	291.375	4.265	0	40	CIAB	
Cc1cnc([C@H](C)N[C@H]2CCc3cc(Cl)ccc32)s1	97017254	MONGOAKTVKBIOR-HZMBPMFUSA-N	292.835	4.443	0	40	CIAB	
CC[C@@H](NC(=O)C1CCCCC1)c1ccc(OC)c(C)c1	223254977	LDLXWDOWVNXBNC-MRXNPFEDSA-N	289.419	4.151	0	40	CIAB	
Cc1cc(C)c([C@H](C)NC(=O)CCc2ccccc2)cc1C	223402705	CIGMCFWYFFAWGW-KRWDZBQOSA-N	295.426	4.422	0	40	CIAB	
CC(C)c1ccc2oc(-c3ccc(O)cc3)nc2c1	226290973	KWKWBAQUDZWBJE-UHFFFAOYSA-N	253.301	4.324	0	40	CIAB	
Cc1cccc(C(=O)C(F)(F)C(F)(F)F)c1Cl	575242633	BDUBKSLVLKAAED-UHFFFAOYSA-N	272.600	4.029	0	40	CIAB	
O=C(COc1ccccc1)c1cc(F)cc(C(F)(F)F)c1	575242786	HYDAGFLXSWQMSY-UHFFFAOYSA-N	298.235	4.106	0	40	CIAB	
Fc1ccccc1Nc1ncnc2sc3c(c12)CCC3	250251	CKZRUJAJTAMFNF-UHFFFAOYSA-N	285.347	4.063	0	40	CIAB	
Cc1ccc(OCCn2cnc3cc(C)c(C)cc32)cc1	572570	ICDFWNRTAFSQQV-UHFFFAOYSA-N	280.371	4.041	0	40	CIAB	
Clc1ccc(-c2nc(-c3ccccc3Cl)no2)cn1	1405203	JRSYOYQHRQRCQS-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CC(=O)C[C@H]12	1693980	HPGVUTVMDZKEBU-CCNMWVGKSA-N	288.431	4.167	0	40	CIAB	biogenic
OCCC[C@@H](Sc1ccccc1)c1ccccc1	1723868	NKSOARFPKMECHN-MRXNPFEDSA-N	258.386	4.293	0	40	CIAB	
CCCC/C=C/C(F)(F)C(F)(F)Br	2530666	ZIUUSJGUQRYFKK-AATRIKPKSA-N	263.072	4.356	0	40	CIAB	
CC(C)Cc1ccc([C@H](C)NC(=O)c2ccccc2)cc1	3336700	HGZUANPFNZBELJ-HNNXBMFYSA-N	281.399	4.376	0	40	CIAB	
Cc1ccccc1NC(=O)[C@H](C)Sc1ccccc1	3383305	ZJVQHBGPSJGCEO-ZDUSSCGKSA-N	271.385	4.114	0	40	CIAB	
Cc1cccc(O[C@@H](C)c2nc3ccccc3n2C)c1	4908415	ZADCXKWAUUYQBE-ZDUSSCGKSA-N	266.344	4.022	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1F)c1ccc(Cl)cc1	6332326	RASDIYBNJIJMQV-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
CC(C)c1ccccc1NC(=S)NC1CCCC1	6541216	QHYCBSXARDBLJJ-UHFFFAOYSA-N	262.422	4.039	0	40	CIAB	
CC(C)c1ccc(OCCCCNCc2ccco2)cc1	8749817	HIJZEUZANTYFGW-UHFFFAOYSA-N	287.403	4.352	0	40	CIAB	
O=C(O)/C=C/c1ccc(-c2ccccc2Cl)s1	12760892	GJSGWEBGESDTBT-SOFGYWHQSA-N	264.733	4.166	0	40	CIAB	
Cc1ccc2oc(C(=O)c3ccccc3)c(C)c2c1	12909142	HJXGOOPWUUVBAP-UHFFFAOYSA-N	250.297	4.281	0	40	CIAB	
CCOc1ccc(C(=O)Nc2cccc(C)c2C)cc1C	13582253	DGRARUJDTGIPKZ-UHFFFAOYSA-N	283.371	4.263	0	40	CIAB	
Nc1cc(C(F)(F)F)ccc1OCCCc1ccccc1	14629453	RWXYGZKHPKFMPE-UHFFFAOYSA-N	295.304	4.299	0	40	CIAB	
C[C@H]1CCCC[C@H]1NC(=O)c1csc2ccccc12	17007215	SEMBIJZRXOONQW-SMDDNHRTSA-N	273.401	4.210	0	40	CIAB	
COc1ccc(O[C@H](C)CNc2cc(C)ccc2C)cc1	19737783	HDAZEZOTEIRNEK-OAHLLOKOSA-N	285.387	4.191	0	40	CIAB	
COc1ccc(-c2nc(-c3cccc(OC)c3)cs2)cc1	21224947	VLJWNOMLFXRPRV-UHFFFAOYSA-N	297.379	4.494	0	40	CIAB	
Fc1ccccc1CN(Cc1nc2ccccc2o1)C1CC1	32759778	HCRLIYDQNMUSCQ-UHFFFAOYSA-N	296.345	4.132	0	40	CIAB	
Cc1nc(C)c(C(=O)N(CCC(C)C)CCC(C)C)s1	58638294	VQMLZSNJWYXYBI-UHFFFAOYSA-N	296.480	4.294	0	40	CIAB	
Cc1noc(C)c1CN(C)[C@H](c1ccccc1)C(F)(F)F	69417399	IUDHAXQLFJGECU-CQSZACIVSA-N	298.308	4.027	0	40	CIAB	
Cc1ccc(C[S@@](=O)Cc2csc(C(C)C)n2)cc1	72076009	RAEBPVFQVLUOCH-IBGZPJMESA-N	293.457	4.024	0	40	CIAB	
O=C(O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1	72190640	GSCRADXIXLIBSR-UHFFFAOYSA-N	298.216	4.076	0	40	CIAB	
Cc1noc([C@@H](C)SCc2ccc(F)cc2Cl)n1	72272736	SZWDGOJMLAPLGJ-SSDOTTSWSA-N	286.759	4.165	0	40	CIAB	
CC(C)(C)n1nccc1-c1cc(F)ccc1Br	82048737	FYNOJFYRUNFUFX-UHFFFAOYSA-N	297.171	4.207	0	40	CIAB	
Cc1csc(C2(NCC3CCCCC3)CCCC2)n1	95405711	MJDXNXVRUYZXGD-UHFFFAOYSA-N	278.465	4.391	0	40	CIAB	
CC(C)[C@@H]1C[C@]2(C)C(=O)CCCC[C@@H]2N1Cc1ccccc1	218903483	SYHYUAOZINVWSZ-BJLQDIEVSA-N	299.458	4.435	0	40	CIAB	biogenic
O=C(NC[C@H]1CCCc2ccccc21)Nc1cccc(F)c1	504191095	OZNXPENAZZUVMT-CQSZACIVSA-N	298.361	4.067	0	40	CIAB	
Cc1c(C(F)(F)F)nc2ccc(C(F)(F)F)cc2c1O	685937985	FVRAOUJEEQWAMX-UHFFFAOYSA-N	295.182	4.286	0	40	CIAB	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(Cl)cc2)C1	250082	JZNIFALYALTLLR-RHSMWYFYSA-N	291.822	4.381	0	40	CIAB	
COc1ccc([C@H]2OC[C@@H]3[C@@H](C)C=C(C)[C@H]2[C@H]3C)cc1	519498	DDAOZVNOWMAWFG-RXAVCTHPSA-N	272.388	4.231	0	40	CIAB	
Clc1ccsc1-c1ccnn1-c1ccccc1	1381927	IAUVBDHPDKGALR-UHFFFAOYSA-N	260.749	4.254	0	40	CIAB	
CCOC(=O)c1c(Nc2ccccc2O)oc2ccccc12	1584778	HYPNCOUCYZGSRT-UHFFFAOYSA-N	297.310	4.059	0	40	CIAB	
COc1cccc(CCC(=O)c2cc(C)ccc2C)c1	2516513	FUAWWMBUKWAPCA-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
C[C@H](Oc1ccc(Cl)cc1Cl)c1ccno1	3017432	BDIZKBDMTMCXLD-ZETCQYMHSA-N	258.104	4.121	0	40	CIAB	
CCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12	3039297	WPFGRFOONJEHHE-UHFFFAOYSA-N	290.366	4.042	0	40	CIAB	
CCC[C@H](C(=O)Nc1ccc(F)c(F)c1)c1ccccc1	6787848	UCTIXGQSHLDPIT-AWEZNQCLSA-N	289.325	4.487	0	40	CIAB	
CCOc1cc(CNC(C)(C)C)cc(Cl)c1OCC	8253863	BUTYFDKZJPVYEZ-UHFFFAOYSA-N	285.815	4.026	0	40	CIAB	
Fc1ccc(-c2cc3ncnc(NC4CC4)c3s2)cc1	8429519	CFJIORBWEOTWGG-UHFFFAOYSA-N	285.347	4.072	0	40	CIAB	
CC(=O)Nc1ccc(/C=C/c2ccnc3ccccc23)cc1	13214542	HSSYNCBUAFFOIP-RMKNXTFCSA-N	288.350	4.364	0	40	CIAB	
Cc1ccc(S[C@@H](C)C(=O)N(C)c2ccccc2)cc1	13647657	WSFOGKPXMULZLO-AWEZNQCLSA-N	285.412	4.139	0	40	CIAB	
CCCNC(=O)Nc1ccc2c(c1)c1ccccc1n2CC	20513589	QYKAUFZVBFBLSS-UHFFFAOYSA-N	295.386	4.346	0	40	CIAB	
CC(=O)c1cccc(OCc2coc(-c3ccccc3)n2)c1	21678155	BZCZWJQTEFUHCU-UHFFFAOYSA-N	293.322	4.123	0	40	CIAB	
Cc1ccnc(NCc2ccc(Cl)c(Cl)c2)c1	25066299	XQYMKTMOTYDSGL-UHFFFAOYSA-N	267.159	4.309	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1Cl)OCC(F)(F)F	32628834	QKGCCNKKTYLGKJ-UHFFFAOYSA-N	288.052	4.104	0	40	CIAB	in-vitro
c1ccc([C@@H](Nc2ncnc3ccccc23)C2CC2)cc1	40040177	IVMUJYZUGBFSJM-QGZVFWFLSA-N	275.355	4.193	0	40	CIAB	
CC[C@H](Nc1nc(C)cc(C2CCC2)n1)c1cc(C)ccn1	71589608	DJFNRODXEBWVNW-HNNXBMFYSA-N	296.418	4.319	0	40	CIAB	
CCCCN1CCC[C@@H]1c1ccc(N[C@@H](C)CC)nc1	72213513	PCGQIUDEOIVOLH-GOEBONIOSA-N	275.440	4.229	0	40	CIAB	
CCCCNc1ncccc1[C@H]1CCCCN1CCC	72213617	JAYLNVGHIBCCFX-MRXNPFEDSA-N	275.440	4.231	0	40	CIAB	
c1cnc(SC2CCCCC2)c(C2=NCCC2)c1	72217282	NBVYFJVJUYHKBV-UHFFFAOYSA-N	260.406	4.089	0	40	CIAB	
CCN1CCCC[C@H]1c1ccc(SC(C)C)nc1	72217498	VDPRKYXRFNEVSJ-AWEZNQCLSA-N	264.438	4.129	0	40	CIAB	
Cc1cc(Cl)ncc1[C@@H]1CCCN1C(=O)OC(C)(C)C	72217837	AIPNFQKJIVUFOI-LBPRGKRZSA-N	296.798	4.115	0	40	CIAB	
Cc1cccc(C(=O)c2ccc(C)c(Br)c2)c1	95917177	VQIINLFPYGDPHC-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
CC[C@@]1(C)C[C@H]([C@H](CC(=O)O)c2ccc(C)cc2)CCO1	101187258	CCIIGJMLEDCZPA-NUJGCVRESA-N	290.403	4.149	0	40	CIAB	
C[C@H](NC(=O)Nc1ccc2c(c1)CCC2)[C@@H]1C[C@@H]2CC[C@@H]1C2	102377505	WEIXNZMXKQYGCW-XGIHMFCUSA-N	298.430	4.122	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)Cc1cccs1	125042836	SWJLGHCFRSSVOD-UHFFFAOYSA-N	250.750	4.135	0	40	CIAB	
CC[C@H](C(=O)c1ccccc1OC)c1ccccc1	164102378	OWCNMSQFUGBOCM-AWEZNQCLSA-N	254.329	4.072	0	40	CIAB	
Cc1ccc(NC(=O)Cc2ccc(Cl)cc2F)c(C)c1	224108255	NTNPIACXWUIFLC-UHFFFAOYSA-N	291.753	4.277	0	40	CIAB	
Cc1ccc(CCC(=O)N2c3ccccc3C[C@H]2C)cc1C	224361138	PWKZIKKTJPVQRJ-MRXNPFEDSA-N	293.410	4.214	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@H](C)c2ccc(F)cc2)cc1C	224832852	MPYRPENHPJYXMO-OAHLLOKOSA-N	299.389	4.253	0	40	CIAB	
CCc1ccc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1	409014581	QFTOLFHZAIUKDF-IWQAVIMZSA-N	289.400	4.084	0	40	CIAB	
CCCC(CCC)C(=O)c1ccc(C(=O)OCC)cc1	575361656	CKCZGTIVMLZSCS-UHFFFAOYSA-N	276.376	4.262	0	40	CIAB	
Cc1ccc(C(C)C)c(OC(=O)c2ccc(F)cc2)c1	353962	ARBHLATZBCRXKG-UHFFFAOYSA-N	272.319	4.477	0	40	CIAB	
Cc1ccc2cc(C(=O)Nc3cccc(N)c3)sc2c1	413488	SRKZHFQTTDOXBR-UHFFFAOYSA-N	282.368	4.044	0	40	CIAB	
CC1=C(C)Cn2c(=S)c3ccccc3c(=S)n2C1	1459787	IEIOJJCSFTXGMR-UHFFFAOYSA-N	274.414	4.252	0	40	CIAB	
Cc1csc2nc(-c3ccccc3)[nH]c(=S)c12	1560361	HMXZAKBYBCWTSI-UHFFFAOYSA-N	258.371	4.329	0	40	CIAB	
CCOC(=O)CCCCCC(=O)c1ccc(Cl)cc1	2378832	LOYUVAMHOITAML-UHFFFAOYSA-N	282.767	4.036	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1ccc(Cl)cc1	2378833	CUDIWJDWEUCHIU-UHFFFAOYSA-N	296.794	4.426	0	40	CIAB	
O=C(OCc1csc(-c2ccccc2)n1)c1ccccc1	3270312	DRQNECIODIELAJ-UHFFFAOYSA-N	295.363	4.167	0	40	CIAB	
N[C@H]1CC[C@](c2ccccc2)(c2ccc(Cl)cc2)C1	3601881	PBXXNPPLSKOFEY-IRXDYDNUSA-N	271.791	4.137	0	40	CIAB	
Cc1cc(C)c(NC(=O)Cc2ccc(C)c(C)c2)c(C)c1	7651768	NWUGUSLPYDDLLA-UHFFFAOYSA-N	281.399	4.410	0	40	CIAB	
O=C(Cc1cccc(F)c1)Nc1cc(Cl)ccc1Cl	7652085	AEVFNRHFQHBVNG-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
CCc1cc(C(=O)Nc2ccccc2F)sc1C	8289113	HCDKZDAEMSXWJY-UHFFFAOYSA-N	263.337	4.010	0	40	CIAB	
Cc1ccnc(NC(=O)c2cc(Cl)sc2Cl)c1	9912207	RBDDDANETNZOHO-UHFFFAOYSA-N	287.171	4.011	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc(Cl)o2)c(Cl)c1	12906630	FNMPHOGDRJCCAR-UHFFFAOYSA-N	284.142	4.456	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)c(C)c1	15366666	MINPWFPKFWUKPU-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
c1ccc(-c2ccc(CNC3CCCC3)cc2)cc1	16493123	KLURVOBCGUILHN-UHFFFAOYSA-N	251.373	4.386	0	40	CIAB	
CC(=O)c1cn(-c2ccc(F)cc2)c2c(Cl)nccc12	19023205	NKEGRVKMDYVAOY-UHFFFAOYSA-N	288.709	4.021	0	40	CIAB	
CC(=O)c1ccc(Oc2cccc3cccnc23)cc1	20297134	NHRKEECNNFZBQV-UHFFFAOYSA-N	263.296	4.230	0	40	CIAB	
COCc1ccccc1N[C@H](C)c1ccc(F)cc1F	36938675	LLWMHZBFPDHUJB-LLVKDONJSA-N	277.314	4.284	0	40	CIAB	
O=C(Cc1ccccc1)N(c1ccccc1)C1CCCC1	60279974	NEQQEOCMGGVHQI-UHFFFAOYSA-N	279.383	4.205	0	40	CIAB	in-vitro
COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2O)C1	87492936	XFFZLECPCHQJIR-FQBWVUSXSA-N	288.431	4.204	0	40	CIAB	in-vitro
[C-]#[N+]c1c(Br)cc(C)cc1Br	95698223	AOKOCZWUHBJDPJ-UHFFFAOYSA-N	274.943	4.071	0	40	CIAB	
CCOc1ccc(C(=O)c2ccc(Cl)c(F)c2)cc1	95916274	ZACUMFWSNHUEEK-UHFFFAOYSA-N	278.710	4.109	0	40	CIAB	
CCOc1ccc(CNc2ccc(C)cc2)cc1OCC	106959667	PTQAMHOMAOOVFD-UHFFFAOYSA-N	285.387	4.405	0	40	CIAB	
c1cc(CCCCCCCc2ccncc2)ccn1	196000533	VTTLBIVDTSFVMA-UHFFFAOYSA-N	254.377	4.212	0	40	CIAB	
CCNc1ccc2nc(-c3cccc(F)c3)oc2c1	226284256	MLGWRBJKVLEEKM-UHFFFAOYSA-N	256.280	4.066	0	40	CIAB	
Cc1c(-c2ccccc2)[nH]c2cccc(Cl)c2c1=O	685938341	IQUNXTXEGDVUAW-UHFFFAOYSA-N	269.731	4.157	0	40	CIAB	
Fc1ccc(COc2ccccc2CNC2CCCC2)cc1	119175	UNLQTVAVWVMEFK-UHFFFAOYSA-N	299.389	4.437	0	40	CIAB	
CCCC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1	142750	XJORYIDHPRHNDF-UHFFFAOYSA-N	274.389	4.166	0	40	CIAB	
COc1cccc(Nc2nc3ccccc3n2C(C)C)c1	352083	PMKQJTWLIQKKLB-UHFFFAOYSA-N	281.359	4.369	0	40	CIAB	
O=c1oc2ccccc2c(O)c1-c1cccc2ccccc12	1763430	HOHNSHNCSSSVEW-UHFFFAOYSA-N	288.302	4.319	0	40	CIAB	
C=C1c2ccccc2C[C@H](CCN(C)C)c2ccccc21	2149885	ODNWXHGQXNJQFP-KRWDZBQOSA-N	277.411	4.340	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1)c1cccc(F)c1	2517282	CVFTUTZFBZCOBY-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
Cc1cc(C)cc(CCC(=O)c2cccc(F)c2)c1	2517698	JHZPQSXINGIFLW-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
O=C(CCc1ccccc1Cl)Nc1ccccc1F	3410936	GCDYMSCZBNMQHJ-UHFFFAOYSA-N	277.726	4.050	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)Cc1ccc(OC)cc1	3553573	AANZXUAHMBFJDB-AWEZNQCLSA-N	297.398	4.390	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1cccc(F)c1	3553969	DXLIAYUHZPXIGX-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Nc1c(C(=O)C23CC4CC(CC(C4)C2)C3)oc2ccccc12	3866552	SOUNGHXPIAJOCF-UHFFFAOYSA-N	295.382	4.414	0	40	CIAB	
CC1=C[C@H](C)[C@H](COC(=O)Nc2ccccc2)[C@@H](C)C1	4021548	WRTSBCJINMXFGX-DZKIICNBSA-N	273.376	4.474	0	40	CIAB	
O=C(O)/C(=C/c1cccc2ccccc12)c1ccccc1	4701158	BYQSIBFCDPQVFA-QGOAFFKASA-N	274.319	4.465	0	40	CIAB	
C[C@@H](CN(C)C)N1c2ccccc2Sc2ccccc21	5141517	CGNHCKZJGQDWBG-ZDUSSCGKSA-N	284.428	4.239	0	40	CIAB	in-vitro
Cc1cccc(-n2c(CCc3ccccc3)n[nH]c2=S)c1	5926827	LNAZJZIPXRLRGY-UHFFFAOYSA-N	295.411	4.024	0	40	CIAB	
CCCCNCc1ccc(-c2ccc(OC)c(Cl)c2)o1	7261709	QPPLLPCHUPFLGB-UHFFFAOYSA-N	293.794	4.498	0	40	CIAB	
CC(=O)c1ccc(C(=O)Nc2ccc(C(C)C)cc2)s1	9336323	IKXYLLHTQJOQIG-UHFFFAOYSA-N	287.384	4.326	0	40	CIAB	
Cc1ccccc1NC(=O)c1ccc(C)c(-n2cccc2)c1	12618353	QFHZCMNLVGRKPN-UHFFFAOYSA-N	290.366	4.346	0	40	CIAB	
O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)c1ccccc1	12935969	ZEQXTGMQSBPHJP-INIZCTEOSA-N	285.774	4.221	0	40	CIAB	
CCCc1ccc(C(=O)N2CCCCCCC2)cc1	16989928	NSDFRZPEELVLPF-UHFFFAOYSA-N	259.393	4.045	0	40	CIAB	
c1ccc([C@@H]2[C@@H](NCc3ccccn3)[C@H]3CCCC[C@H]32)cc1	19373878	BNRPPXMGVYRABI-FYQPLNBISA-N	292.426	4.144	0	40	CIAB	
CCSc1ccccc1NC(=O)c1ccccc1OC	20493953	QIJIZWWKTWKUOS-UHFFFAOYSA-N	287.384	4.060	0	40	CIAB	
C[C@@H](Oc1ccc(F)cc1)c1nc2cc(Cl)ccc2[nH]1	21658928	BZDHQRYIRHVRRO-SECBINFHSA-N	290.725	4.495	0	40	CIAB	
O=C(COc1cccc2cccnc12)c1ccc(Cl)cc1	28047723	WYSWBSJGZWPRFM-UHFFFAOYSA-N	297.741	4.150	0	40	CIAB	
Cc1ccc2c(c1)C=C(C(=O)Nc1cccc(F)c1)C=CO2	33321257	WTOMCGQGZWXXLM-UHFFFAOYSA-N	295.313	4.062	0	40	CIAB	
O=C(CCc1ccsc1)N1CCC[C@H]1c1ccsc1	36395072	PBGNLDMEPSICPI-AWEZNQCLSA-N	291.441	4.106	0	40	CIAB	
COc1ccc2[nH]cc(C(=O)c3cccc(Cl)c3)c2c1	37364289	VZIRQMKSUVBGIW-UHFFFAOYSA-N	285.730	4.061	0	40	CIAB	
Cc1ccc([C@@H](O)c2cccc3ccccc23)s1	40242243	HXBJNNKTUZDZBD-INIZCTEOSA-N	254.354	4.291	0	40	CIAB	
Cc1ccc(NC(=O)N(C)CCCc2ccccc2)c(C)c1	45950420	GTJDMROURNTPEF-UHFFFAOYSA-N	296.414	4.400	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc(C)c(C)c2)c(F)c1	51354177	KPZZMTORHSBSIQ-UHFFFAOYSA-N	272.323	4.395	0	40	CIAB	
CC(C)=C[C@H]1[C@H](C(=O)NCc2cc3ccccc3[nH]2)C1(C)C	84671013	LRQBTPVLXKUXGS-DOTOQJQBSA-N	296.414	4.023	0	40	CIAB	
Cc1nccn1C[C@@H](C)CSc1ccc2ccccc2n1	89735546	WMJVKCGMXGTZTP-CYBMUJFWSA-N	297.427	4.168	0	40	CIAB	
CC(C)(C)C(=O)NCc1ccccc1-c1ccsc1	96383208	YNKICXVGVYCDLT-UHFFFAOYSA-N	273.401	4.077	0	40	CIAB	
CC[C@H](NC(=O)C1CCCC1)c1ccc(C)cc1C	225369616	DBRKSSQDTYKZGT-INIZCTEOSA-N	259.393	4.061	0	40	CIAB	
O=C(Oc1ccc(Cl)cc1)c1nc2ccccc2s1	409188191	BOVHVOZLYDOTHQ-UHFFFAOYSA-N	289.743	4.169	0	40	CIAB	
CCc1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(C)C	685938696	RRJXHSFUNRYPAK-UHFFFAOYSA-N	283.293	4.233	0	40	CIAB	
CC(=O)c1c(C(C)=O)c(C)n(-c2cc(C)ccc2C)c1C	108365	LHVVLKNBLQDUGM-UHFFFAOYSA-N	283.371	4.116	0	40	CIAB	
CCSc1nnc(COc2ccc(C(C)(C)C)cc2)o1	418616	RTJWGGMQNQLJRV-UHFFFAOYSA-N	292.404	4.058	0	40	CIAB	
CC(C)=C[C@@H]1Oc2ccccc2[C@@H]2O[C@H](C)[C@@H](C)[C@H]12	518670	AMUXLNCGHIVWHK-VLMXHWEHSA-N	258.361	4.126	0	40	CIAB	biogenic
O=C(c1cccc(F)c1)c1cccc(CN2CCCCC2)c1	2515009	DVHVOCYNZZGSIR-UHFFFAOYSA-N	297.373	4.043	0	40	CIAB	
Cc1ccsc1C(=O)Nc1nc2c(C)cccc2s1	2628757	SJZAZPUSPKYUBH-UHFFFAOYSA-N	288.397	4.227	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cccnc2Cl)c(C)c1	3264246	HTMRQHAWYWIMHI-UHFFFAOYSA-N	291.807	4.161	0	40	CIAB	
OCC(c1ccccc1)(c1ccccc1)c1ccccc1	4722704	KXGOCPRLOMWVLP-UHFFFAOYSA-N	274.363	4.013	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)cc1)NCCC1=CCCCC1	5671537	SEFTVUGVDCGDJJ-DHZHZOJOSA-N	289.806	4.360	0	40	CIAB	
O=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccccn1	5937046	QXDNIZOZLZBPMM-BQYQJAHWSA-N	293.153	4.040	0	40	CIAB	
O=C(Cc1ccccc1)Sc1nc2ccccc2s1	6222916	OKWHAOZQRGJBLF-UHFFFAOYSA-N	285.393	4.158	0	40	CIAB	
CCc1ccc(C(=S)NCc2ccc(C)cc2)cc1	9188167	WQMUQNFGJHBNKS-UHFFFAOYSA-N	269.413	4.023	0	40	CIAB	
CC(C)(C)c1ccc(CCC(=O)NCc2ccccc2)cc1	10337234	WEHIXMVATZUNNS-UHFFFAOYSA-N	295.426	4.233	0	40	CIAB	
Cc1nc2ccccc2nc1Oc1cccc(Cl)c1	13002089	YSNCOBSCFWHAII-UHFFFAOYSA-N	270.719	4.384	0	40	CIAB	
COc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)cc1	13878685	RHWDHYXCCUYFPQ-UHFFFAOYSA-N	282.368	4.210	0	40	CIAB	
C[C@H](NC(=O)C(C)(C)C)c1ccc(Cl)cc1Cl	36685008	LYDAQRLNFWJWDO-QMMMGPOBSA-N	274.191	4.217	0	40	CIAB	
O=C(Nc1ccccc1)Nc1ccc(F)cc1Cl	51354116	GKDPEQYYBHXBMO-UHFFFAOYSA-N	264.687	4.123	0	40	CIAB	
Cc1ccc(NC(=O)N[C@@H](C(C)(C)C)C(F)(F)F)cc1	72306157	IMPDNGOTJXBJLC-NSHDSACASA-N	288.313	4.094	0	40	CIAB	
CC(C)Sc1ccc([C@@H](C)NCc2cccnc2)cc1	78411685	ZXBKPHVPLIVFDN-CQSZACIVSA-N	286.444	4.433	0	40	CIAB	
Cc1ccccc1CNCc1ccc(C2CC2)cc1	94519086	FNELYSMVJURJFU-UHFFFAOYSA-N	251.373	4.162	0	40	CIAB	
CC[C@H](N[C@@H](C)c1sccc1C)c1c(C)nn(C)c1C	133743487	LXLKCCKKMQIWDC-JSGCOSHPSA-N	291.464	4.209	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)cc1Cl	251165593	URMVEZYCLZHSGE-MJVIPROJSA-N	294.851	4.123	0	40	CIAB	
C=CC(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C	500135	XXFFHHQQHQUROQ-WMLDXEAASA-N	292.382	4.151	0	40	CIAB	
C[C@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccccc1	577932	QWOBHBKCQGPIHT-JTQLQIEISA-N	294.181	4.484	0	40	CIAB	
CCN(CC)CCC(=O)c1ccc(Oc2ccccc2)cc1	1649607	GQXJGDUDIGIQKS-UHFFFAOYSA-N	297.398	4.394	0	40	CIAB	
CCCSc1nc(N)c2c3c(sc2n1)CCC[C@H]3C	1796807	QOWVXVDODPDKQL-MRVPVSSYSA-N	293.461	4.215	0	40	CIAB	
Cc1cccc(/C=C/C(=O)Nc2cc(F)ccc2C)c1	2506079	IYSXZAAMKVJYJU-VQHVLOKHSA-N	269.319	4.094	0	40	CIAB	
CC(C)c1ccc(/C=C(/C(=O)O)c2cccs2)cc1	4207194	DIAZBTMPBZSQON-GXDHUFHOSA-N	272.369	4.497	0	40	CIAB	
Cc1cccc(C(=O)N[C@@H]2CCCc3ccccc32)c1C	5442943	PEMYDLOPRJXRMQ-GOSISDBHSA-N	279.383	4.111	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(Cl)cc2F)c(C)s1	7988779	XFGZPIWMOUXRRG-UHFFFAOYSA-N	283.755	4.410	0	40	CIAB	
O=C(NC1CCCC1)c1cc2c(s1)CCCCCC2	8076172	BWPJPNCIVWWQMI-UHFFFAOYSA-N	277.433	4.080	0	40	CIAB	
Cc1ccc(NC(=O)/C=C/c2ccc([C@H]3C[C@H]3C)o2)cc1	16705415	HWIDEPUICUDPFG-GPJUQDOMSA-N	281.355	4.363	0	40	CIAB	
O=C(O)CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1	26544527	LGPICPNTWRPRAB-UHFFFAOYSA-N	294.272	4.390	0	40	CIAB	
C[C@@H]1C[C@@H]1C(=O)Nc1ccc(SC2CCCC2)cc1	30183678	JINVXKCFHVUJGP-ABAIWWIYSA-N	275.417	4.316	0	40	CIAB	
Cc1ccc(C)c([C@H](C)Nc2ncnc3ccsc23)c1	30599300	FADHQBNHUSIMOU-LBPRGKRZSA-N	283.400	4.481	0	40	CIAB	
Cc1noc(C)c1CN[C@H](c1ccccc1)C(C)(C)C	36994782	BUTXZOOHUVLTPK-MRXNPFEDSA-N	272.392	4.168	0	40	CIAB	
CC(C)Oc1cccc([C@H](C)NC(=O)[C@@H]2CC=CCC2)c1	40107191	KPHSMVZFKQADPV-LSDHHAIUSA-N	287.403	4.007	0	40	CIAB	
Fc1ccc(-c2cnc(S)c(C(F)(F)F)c2)cc1	47206342	ZHGLBCNHMZDYNI-UHFFFAOYSA-N	273.254	4.195	0	40	CIAB	
CC(C)[C@@H](NC(=O)N1CCC1)c1ccc(C(C)(C)C)cc1	54000314	XLZYYZDVYYHQAS-MRXNPFEDSA-N	288.435	4.097	0	40	CIAB	
Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)C[C@@H]1C=CCC1	65488922	KTCDVVQQYHICSZ-HIFRSBDPSA-N	287.403	4.074	0	40	CIAB	
CCCCNc1ccc([C@@H]2CCCCN2CCC)cn1	72213676	IFVRXLKGOFQHED-INIZCTEOSA-N	275.440	4.231	0	40	CIAB	
CC(=O)N1CCCC[C@H]1c1ccc(SC(C)(C)C)nc1	72217396	ASDIXXCMZZQSPY-AWEZNQCLSA-N	292.448	4.046	0	40	CIAB	
CCN1CCC[C@H]1c1cccnc1Sc1ccccc1	72217653	BAFLNJKGULZFHF-INIZCTEOSA-N	284.428	4.390	0	40	CIAB	
CCOc1ccc(C(=O)NCc2ccc(C(C)C)cc2)cc1	72331653	XDIYZMFWDMMOMX-UHFFFAOYSA-N	297.398	4.139	0	40	CIAB	
COc1ccccc1[C@@H](C)SCc1nnc(C(C)C)o1	96430226	NOUMQOQZHVYMRP-LLVKDONJSA-N	292.404	4.196	0	40	CIAB	
CC1=C[C@H](C)[C@@H]([C@@H]2O[C@@H](C)CC(C)(C)O2)[C@H](C)C1	101138396	LLZPBVFDZAVNIP-XPABHHOTSA-N	252.398	4.155	0	40	CIAB	
Cc1occc1SCc1csc([C@H]2CCCO2)n1	131541163	IGMPLKOXPPVTPK-LLVKDONJSA-N	281.402	4.188	0	40	CIAB	
O=C(CC1CCCCC1)Nc1cccc2cc[nH]c12	548144461	VNHXFBWBNXRFIF-UHFFFAOYSA-N	256.349	4.077	0	40	CIAB	
Cn1c2c(c3ccccc31)CCN1C[C@H]3CCCC[C@@H]3C[C@@H]21	1481879	SNMPZBCEJSLAEK-CLCXKQKWSA-N	294.442	4.288	0	40	CIAB	
C[C@H](CNCCCc1ccccc1)c1ccccc1	1829436	YLTPTBXCAIPODK-MRXNPFEDSA-N	253.389	4.013	0	40	CIAB	biogenic
Brc1ccc(NC2=NCCCCCC2)cc1	3265861	QPLUOLLGOXORKQ-UHFFFAOYSA-N	281.197	4.224	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)C1[C@H]2CCC=CCC[C@@H]12	5024254	IRVBYLYSSMJYGQ-YIONKMFJSA-N	275.779	4.271	0	40	CIAB	
Clc1cccc(-c2n[nH]cc2-c2nc3ccccc3[nH]2)c1	6584201	BCFCEJYBQVFTHS-UHFFFAOYSA-N	294.745	4.273	0	40	CIAB	
Cc1ccc(C2=NC3(CCCCCC3)N=C2S)cc1	8682862	FEAFCEPAMRRDGR-UHFFFAOYSA-N	272.417	4.177	0	40	CIAB	
COc1ccc(-c2noc(-c3ccc(OC)cc3)c2C)cc1	13640836	JASYXZZXRCFNMO-UHFFFAOYSA-N	295.338	4.334	0	40	CIAB	
CSCCCNC(c1ccccc1)c1ccccc1	19990376	WESUOZIOCPOPNR-UHFFFAOYSA-N	271.429	4.119	0	40	CIAB	
Cc1ccc2ncc3c(-c4ccc(F)cc4)n[nH]c3c2c1	21365452	PMZLOGWCLIWDCB-UHFFFAOYSA-N	277.302	4.226	0	40	CIAB	
Fc1cc2ncn(C/C=C/c3ccccc3)c2cc1F	24427858	FPOOYZNKLUBPHY-QPJJXVBHSA-N	270.282	4.028	0	40	CIAB	
CC(C)c1ccc(C(=O)Nc2cccc([C@@H](C)O)c2)cc1	35188810	XXKWHAVQNRVJIX-CYBMUJFWSA-N	283.371	4.116	0	40	CIAB	
Nc1ccc(Oc2nc3ccccc3s2)c(Cl)c1	36667384	XYIVCTWDNVQHOJ-UHFFFAOYSA-N	276.748	4.324	0	40	CIAB	
Cc1cccc(CCC(=O)c2ccccc2Cl)c1	43211984	DYRFPPIWBQEWGF-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
CC(C)c1ccc(N2C=CC(C)(C)N=C2S)cc1	54957150	CESIDABSDJFYKE-UHFFFAOYSA-N	260.406	4.208	0	40	CIAB	
Cc1ccc(CN[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)s1	61012259	PKKNCFQHEHWILZ-DUVNUKRYSA-N	263.450	4.361	0	40	CIAB	
OC1=Nc2ccsc2[C@H](c2ccc(F)cc2)SC1	71280538	RWZJBDIRMZSSDW-LBPRGKRZSA-N	279.361	4.311	0	40	CIAB	
CC(C)C(=O)C[C@@H](C(=O)c1ccc(F)cc1)c1ccccc1	85224673	BCRLKOWTRVWECA-QGZVFWFLSA-N	298.357	4.407	0	40	CIAB	
CC(C)CCC1(COc2ccc(Br)cn2)CC1	95093837	QLUJKRRNDOALAA-UHFFFAOYSA-N	298.224	4.439	0	40	CIAB	
Cc1cccc(C(=O)c2cc(F)cc(Cl)c2)c1C	95916209	UNPCQZHPDVGCKL-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
CCCNC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2	103534200	QJSGVNHXKJPGPF-MVYVIFSASA-N	297.442	4.051	0	40	CIAB	
CC1=CC(C)(C)N(CC(C)C)c2cc(C)c(C=O)cc21	223184405	IEESSIHMODRLDJ-UHFFFAOYSA-N	271.404	4.465	0	40	CIAB	
CC[C@H](NC(=O)C1CCCCC1)c1ccc(OC)c(C)c1	223255027	LDLXWDOWVNXBNC-INIZCTEOSA-N	289.419	4.151	0	40	CIAB	
CCOc1ccc(C(=O)NC(C(C)C)C(C)C)cc1Cl	223895280	AQFOEDHWGVUQDJ-UHFFFAOYSA-N	297.826	4.149	0	40	CIAB	
CCC1(CC)C[C@@H](NC(=O)c2ccco2)c2ccccc2O1	225733021	SXLBITCCXVKIAO-CQSZACIVSA-N	299.370	4.092	0	40	CIAB	
Fc1cc(Oc2ncnc3ccsc23)ccc1Cl	536393435	XYQLXIGEPYKIKS-UHFFFAOYSA-N	280.711	4.276	0	40	CIAB	
CC(C)c1cccc(C(=O)COc2ccccc2)c1	575242608	ARTMZELFCJEPHM-UHFFFAOYSA-N	254.329	4.072	0	40	CIAB	
Cc1ccc(OC(=O)Nc2ccccc2C)cc1C	62865	CEGJGWKXOLQRQG-UHFFFAOYSA-N	255.317	4.223	0	40	CIAB	
O=c1oc2ccc(Cl)cc2c2c1C=Nc1ccccc1N2	132051	QPYBGUWOWGVRLO-UHFFFAOYSA-N	296.713	4.254	0	40	CIAB	
Cn1c(COc2ccc(C(C)(C)C)cc2)nc2ccccc21	551721	HMAOYIGTLUIXKX-UHFFFAOYSA-N	294.398	4.450	0	40	CIAB	
CN(C(=O)/C=C/c1ccccc1Cl)c1ccccc1	579348	QLOUMTBJEQDXDB-VAWYXSNFSA-N	271.747	4.016	0	40	CIAB	
c1ccc(Cc2cncc(Cc3ccccc3)c2)cc1	1684291	DZTRFEMKGXEPBX-UHFFFAOYSA-N	259.352	4.263	0	40	CIAB	
Cc1cc(C)cc(NC(=O)CSCc2ccccc2)c1	3611775	GQIDNJRPTWOWKI-UHFFFAOYSA-N	285.412	4.175	0	40	CIAB	
Cc1ccccc1C1(O)c2ccccc2Oc2ccccc21	4692307	JTSUESUZBMCBJN-UHFFFAOYSA-N	288.346	4.385	0	40	CIAB	
Cc1ccc(/C=C/c2ccc3cccc(O)c3n2)s1	6830965	ICAOPQCHTJAXAM-CSKARUKUSA-N	267.353	4.481	0	40	CIAB	
O=C(Nc1cc(Cl)ccc1F)c1cc(F)ccc1F	9479405	XMYGJQCSWNXCNU-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
COc1ccc(CSc2nc3ccccc3[nH]2)cc1F	12537698	AWNNHORJNNVSTN-UHFFFAOYSA-N	288.347	4.003	0	40	CIAB	
C[C@H](NC(=O)c1ccc(Cl)o1)c1ccc(Cl)cc1	13012906	KLXSHHXVHOKBPD-QMMMGPOBSA-N	284.142	4.077	0	40	CIAB	
CCc1ccc(NC(=S)Nc2ccc(F)cc2)cc1	13786383	KFGZTGFKYXRHKU-UHFFFAOYSA-N	274.364	4.197	0	40	CIAB	
Cc1cccc(NC(=O)N2CCc3sccc3[C@@H]2C)c1	14136465	MAWQNSIVFUGTSH-LBPRGKRZSA-N	286.400	4.208	0	40	CIAB	
Clc1cc(Cl)c2sc(Br)nc2c1	14985046	LMTOXXUUYUGHOF-UHFFFAOYSA-N	282.977	4.366	0	40	CIAB	
COc1ccc(N[C@H]2CCCc3ccccc32)cc1	19964905	PZWUTFPFWTWPMP-KRWDZBQOSA-N	253.345	4.185	0	40	CIAB	
CCCCNC(=O)[C@@H](CC)Sc1ccc(Cl)cc1	20487435	NJGPTCUVWHKQKB-CYBMUJFWSA-N	285.840	4.127	0	40	CIAB	
Fc1ccc(Oc2ncnc3c2oc2ccccc23)cc1	20823560	DJMBEXWAWVDNJZ-UHFFFAOYSA-N	280.258	4.307	0	40	CIAB	
CC(C)C[C@H](NC(=O)C1CCCCC1)c1ccccc1	30867382	SNZAUFVRKCVHDZ-KRWDZBQOSA-N	273.420	4.470	0	40	CIAB	
Cc1occc1C(=O)Nc1cccc(OC2CCCC2)c1	31206320	VGSPGRNPHDJENY-UHFFFAOYSA-N	285.343	4.162	0	40	CIAB	
COc1ccccc1O[C@H](C)c1nc2c(C)cccc2[nH]1	33004172	DDINADNNQRXBNM-GFCCVEGCSA-N	282.343	4.020	0	40	CIAB	
OCCCCCCC/C=C\CCCCCCCO	36468523	VJZGFCYKYJEESC-UPHRSURJSA-N	256.430	4.208	0	40	CIAB	
CCC(CC)C(=O)c1ccc(Br)s1	40235922	ABPLYYXZGCEQGT-UHFFFAOYSA-N	261.184	4.130	0	40	CIAB	
Cc1ccc([C@H](O)c2cc(Cl)cc(Cl)c2)s1	40242270	HFGTWLBGTZTQML-GFCCVEGCSA-N	273.184	4.445	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)N[C@H](C)c1ccccc1C	43421498	UGRDTZNRQKYBEW-CYBMUJFWSA-N	286.350	4.325	0	40	CIAB	
Cc1ccnc(NCc2ccc(C(F)(F)F)cc2)c1	57997983	FJRNZVIUKJKYNY-UHFFFAOYSA-N	266.266	4.021	0	40	CIAB	
Cc1cc(C)c(CC(=O)c2oc3ccccc3c2N)c(C)c1	68603817	YZUQVKGBBHHITP-UHFFFAOYSA-N	293.366	4.366	0	40	CIAB	
CC(C)c1ccc(CNC(=O)c2ccc(F)cc2F)cc1	72331683	WSFLTTDYCFGORI-UHFFFAOYSA-N	289.325	4.018	0	40	CIAB	
C[C@H](Cc1nc2ccccc2s1)N(C)Cc1ccccc1	75105645	SIZCYTNAGWQBCJ-CQSZACIVSA-N	296.439	4.359	0	40	CIAB	
Cc1cc(C)c2nc(COc3c(C)cccc3C)[nH]c2c1	82087029	RCQHFGBAJZIXQY-UHFFFAOYSA-N	280.371	4.376	0	40	CIAB	
Cc1cccnc1CN(C)[C@@H](c1ccc(F)cc1)C1CC1	93175410	IGBFAPVFKCJPAZ-GOSISDBHSA-N	284.378	4.112	0	40	CIAB	
CCn1c([C@@H](C)N[C@@H](C)CC(C)C)nc2ccccc21	97032877	CBZUYFSFRXBGGE-UONOGXRCSA-N	273.424	4.141	0	40	CIAB	
CCCCC(=O)c1cc(C(F)(F)F)ccc1OC	107708500	CTFYTCUDJPBSHL-UHFFFAOYSA-N	260.255	4.087	0	40	CIAB	
CC(C)C(NC(=O)CCc1ccccc1Cl)C(C)C	220011745	WBAJKIDECNUZQQ-UHFFFAOYSA-N	281.827	4.069	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)nc1	225708573	TVVMFTBLFIEKER-AWEZNQCLSA-N	299.443	4.054	0	40	CIAB	
CNc1ccc2nc(-c3ccc(Cl)cc3)oc2c1	226270764	GFBOLSGUIWGANO-UHFFFAOYSA-N	258.708	4.190	0	40	CIAB	
Nc1cccc([C@H](O)c2ccc3c(c2)oc2ccccc23)c1	226297003	RJHIRAWBCOFNMG-IBGZPJMESA-N	289.334	4.250	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1cccc(OC(C)=O)c1	575362115	DNNLZYVNQDGPSY-CYBMUJFWSA-N	262.349	4.011	0	40	CIAB	
CSc1ccc2[nH]c(C3CC3)c(C(C)C)c(=O)c2c1	685937955	CXKICMZBJZBGKE-UHFFFAOYSA-N	273.401	4.251	0	40	CIAB	
Cc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1C	364342	IFFHVZLCJXUPLS-SFHVURJKSA-N	279.383	4.111	0	40	CIAB	
O=C(c1cccc(F)c1)c1cccc2ccccc12	1600032	DEBNNHYTNZOLJX-UHFFFAOYSA-N	250.272	4.210	0	40	CIAB	
Cc1cccc(OCCSc2nc3ccccc3[nH]2)c1	2027831	MLJDCSAVGZDAQR-UHFFFAOYSA-N	284.384	4.042	0	40	CIAB	
Nc1cc(Cl)ccc1Sc1ccc(F)cc1	3887718	CRZYJKQLOBCQQV-UHFFFAOYSA-N	253.729	4.213	0	40	CIAB	
COc1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1	4426548	AESIHUSCPZMZBD-SDNWHVSQSA-N	292.402	4.415	0	40	CIAB	
Cc1cc2nc(NC3CCCCCC3)c3ccccc3n2n1	7777094	CQYLHGKPNHPOAZ-UHFFFAOYSA-N	294.402	4.326	0	40	CIAB	
CCC[C@@H](C)NC(=O)CCc1ccc(C(C)C)cc1	10331039	BVTZMEBZODWXIR-CQSZACIVSA-N	261.409	4.047	0	40	CIAB	
O=C(O)[C@@H](Oc1ccc(Cl)cc1Cl)c1ccccc1	11864396	SBJRFXFUGJZZGF-ZDUSSCGKSA-N	297.137	4.198	0	40	CIAB	
O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)c2sccc2N1	12429132	PUYDZKFUNPVUPT-JTQLQIEISA-N	297.301	4.241	0	40	CIAB	
Cc1cc(C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c2ccccc2n1	12870354	BRNOYXMDJHSFEV-DXCKQFNASA-N	296.414	4.098	0	40	CIAB	
Cc1nc2ccc(NC(=S)Nc3ccccc3)cc2s1	16270076	SYQKKTYSCRTPGS-UHFFFAOYSA-N	299.424	4.414	0	40	CIAB	
Cc1ccc(OCCNCc2ccccc2Cl)c(C)c1	19737599	XLCHQXLHTXLVGW-UHFFFAOYSA-N	289.806	4.125	0	40	CIAB	
Cc1cccc(O[C@@H](C)CNc2ccccc2F)c1	19738022	YFRFLTBKKYMOQD-ZDUSSCGKSA-N	259.324	4.014	0	40	CIAB	
Fc1ccc(OC2CCCCC2)c(Br)c1	21514424	RYCNNNHAKWBDTC-UHFFFAOYSA-N	273.145	4.300	0	40	CIAB	
Clc1cnc(NCc2ccccc2)c(Cl)c1	21795136	OZOUNLAKVNJDQE-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
COc1ccccc1NC(=O)c1oc2cc(C)ccc2c1C	27793995	ULEHVVIMMYVUMX-UHFFFAOYSA-N	295.338	4.311	0	40	CIAB	
O=C(c1cccs1)N(Cc1ccc2cc[nH]c2c1)C1CC1	32096005	PFPIYSDUZKRDMC-UHFFFAOYSA-N	296.395	4.034	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)c2cc(C)ccc2C)cc1	36623418	IEBACSCXRGTSIV-HNNXBMFYSA-N	281.399	4.357	0	40	CIAB	
CCCCC[C@@H](NCc1cccnc1)c1ccccc1	37232208	IIRJWAVDSRAORT-GOSISDBHSA-N	268.404	4.493	0	40	CIAB	
Cc1ccc(Cn2cc(/C=C/[N+](=O)[O-])c3ccccc32)cc1	38922882	VLTJJNHSGLFXPZ-ZHACJKMWSA-N	292.338	4.245	0	40	CIAB	
Cc1ccc(C(=O)N(C)Cc2ccc(Cl)s2)cc1C	40162163	ZWTJKSVFVJVGHU-UHFFFAOYSA-N	293.819	4.291	0	40	CIAB	
CC(C)c1cc(Cl)ccc1OCC[C@@H]1CCCCN1	42770916	CQSWSXYEKJHAPZ-AWEZNQCLSA-N	281.827	4.374	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N[C@H]1CCC[C@@H](C)C1	43155886	OUGBECSLSFLYIT-DOMZBBRYSA-N	274.408	4.258	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(F)c(F)c2)cc1Cl	43210096	YVDYQVMFJWYOKN-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Cc1ccc([C@H](C)N(C)c2ncnc3ccsc23)s1	49321430	YLBABCTYQOVNJG-JTQLQIEISA-N	289.429	4.259	0	40	CIAB	
CCSc1nccn2nc(-c3ccc(C)c(C)c3)cc12	57510866	AWLJCJWURSEJQS-UHFFFAOYSA-N	283.400	4.125	0	40	CIAB	
O=C(Nc1ccccc1F)N1CCC[C@H]1Cc1ccccc1	57562976	SHWSJJHDFOFDHO-HNNXBMFYSA-N	298.361	4.065	0	40	CIAB	
c1ccc(CN2CCCC[C@H]2c2ccsc2)cc1	72221701	CYOUWRXQLIHQAZ-INIZCTEOSA-N	257.402	4.475	0	40	CIAB	
O=C(c1ccccc1)N1CCCC[C@H]1c1ccsc1	72221711	NGXRORHSEHQXNF-HNNXBMFYSA-N	271.385	4.116	0	40	CIAB	
CC(=O)c1cc(Cl)c(Cl)c(C(F)(F)F)c1	81991181	LNRBEXGNSCXRGS-UHFFFAOYSA-N	257.038	4.215	0	40	CIAB	
CCOc1ccc(C(=O)c2cc(C)c(C)cc2C)cc1	95917388	DDRCFWBMPNEKLD-UHFFFAOYSA-N	268.356	4.242	0	40	CIAB	
C=Cc1ccc(OC(F)(F)[C@H](F)OC(F)(F)F)cc1	98210824	FEKAVJHILKCGSV-SECBINFHSA-N	286.171	4.133	0	40	CIAB	
Cc1cc(C)cc(N2C(=O)CSC23CCCCC3)c1	226760662	WJUDYFANVYIKPK-UHFFFAOYSA-N	275.417	4.044	0	40	CIAB	
CCOc1ccc2nc(C)cc(Nc3ccc(O)cc3)c2c1	949043	QFVBZGRGDFQSJS-UHFFFAOYSA-N	294.354	4.391	0	40	CIAB	
CC1(C)C[C@H]2C(=O)c3ccccc3N[C@H]2c2ccccc21	1578737	YELPSWNUSCYROL-PBHICJAKSA-N	277.367	4.334	0	40	CIAB	
Cc1cccc(C(=O)c2cccc(CN3CCCCC3)c2)c1	2514992	QSXOWDMSOZCQJX-UHFFFAOYSA-N	293.410	4.212	0	40	CIAB	
COc1ccc(-c2csc(-c3ccccc3)n2)c(OC)c1	3326337	UYAPYZIXBMPWKE-UHFFFAOYSA-N	297.379	4.494	0	40	CIAB	
CCCOc1cccc(OCCC)c1OCCC	4473141	OGJUZIVKQFPGMK-UHFFFAOYSA-N	252.354	4.053	0	40	CIAB	
CC1=C(C)[C@@]2(C)c3ccccc3[C@]1(C)C(C)(C)[C@@]2(C)O	4530537	ICSWEESOGYBUGW-CEXWTWQISA-N	270.416	4.343	0	40	CIAB	
CCOC(=O)c1ccc([C@@H]2C[C@@H]2c2ccccc2)cc1	4764092	DLTYBRCTDCGZPN-SJORKVTESA-N	266.340	4.134	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@@H](C)Sc1ccc(Cl)cc1	6946876	KBQLQIKUDDIIMX-WDEREUQCSA-N	285.840	4.125	0	40	CIAB	
CCOc1ccc(NCc2ccc3c(c2)C[C@H](C)O3)cc1	10299470	GUFNEGOUIZIFDD-ZDUSSCGKSA-N	283.371	4.021	0	40	CIAB	
Cc1cccc(-c2nnc(-c3ccccc3Cl)o2)c1	12137790	HXPMWHNNSSASFV-UHFFFAOYSA-N	270.719	4.365	0	40	CIAB	
CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1cccc(C)c1	14013210	DAZAQGVJLHACKN-KRWDZBQOSA-N	283.371	4.100	0	40	CIAB	
O[C@@H](c1ccc(Oc2ccccc2)cc1)c1ccco1	40245253	RRQBDQRPCULULO-KRWDZBQOSA-N	266.296	4.154	0	40	CIAB	
Cc1ccc(C)c(NC(=O)Nc2cc(F)ccc2F)c1	51354397	QTZYUNHXQJXAJW-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
C1=C[C@H]2C/C(=C3/C[C@@H]4C=C[C@@H]5C=C[C@H]3[C@H]54)[C@H]3C=C[C@H]1[C@H]23	71785680	LQKCGFPLLBMTRU-PGJKYXHBSA-N	260.380	4.299	0	40	CIAB	
O[C@@H](c1ccc(F)c(Br)c1)C1CCCCC1	82677015	STASUEFOHPKFCG-CYBMUJFWSA-N	287.172	4.202	0	40	CIAB	
Fc1ccc(COc2ccccc2C(F)(F)F)cc1	95733673	WTRPPCSVZPJCHA-UHFFFAOYSA-N	270.225	4.424	0	40	CIAB	
CCOc1ccccc1C(=O)c1ccc(OC(C)(C)C)cc1	95916104	FPSFGLOQGMYOQN-UHFFFAOYSA-N	298.382	4.494	0	40	CIAB	
ClC1(Cl)[C@@H]2[C@@H]3[C@@H](CCCC[C@H]21)C3(Cl)Cl	100017541	BBPBENGIKVHXME-NGJRWZKOSA-N	274.018	4.400	0	40	CIAB	
C[C@@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)OCCC[C@H]12	104366884	VNPJDUYJTSUJJA-RRGAYKJSSA-N	292.463	4.159	0	40	CIAB	
CCOc1ccc(C(=O)N[C@H](C)c2ccc(C)cc2)cc1C	224920674	MUGJUJXEMVKXRP-OAHLLOKOSA-N	297.398	4.193	0	40	CIAB	
C[C@@H]1CCCN(C(=O)Cc2ccc(-c3ccccc3)cc2)C1	224978962	QRCUZFDYZGOLJQ-MRXNPFEDSA-N	293.410	4.155	0	40	CIAB	
O=C(c1cc(C(F)(F)F)ccc1Cl)C(F)(F)Cl	382635100	ARINTQHIVPSSST-UHFFFAOYSA-N	293.018	4.373	0	40	CIAB	
Fc1cc(N[C@@H]2CC[C@H]2C2CCC2)ccc1-n1ccnc1	510675944	REXCELUYFJAZMR-GOEBONIOSA-N	285.366	4.002	0	40	CIAB	
O=C(O)c1ccc(-c2csc(C(F)F)c2)c(F)c1	575629529	ZQWVLWHEPKOWSA-UHFFFAOYSA-N	272.247	4.190	0	40	CIAB	
Cc1ccc(C)c(-c2nc(-c3ccccc3)no2)c1	514689	RCPAAEXSWXSBCX-UHFFFAOYSA-N	250.301	4.020	0	40	CIAB	
C[C@@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccccc1	577933	QWOBHBKCQGPIHT-SNVBAGLBSA-N	294.181	4.484	0	40	CIAB	
FC(F)=C(F)CCSc1nc2ccccc2[nH]1	1389726	YYTIKIUDKMBJKP-UHFFFAOYSA-N	258.268	4.123	0	40	CIAB	
CC(C)(c1ccc(Cl)cc1)c1ccc(C(=O)O)cc1	1665257	FTLVNUBLDNOPDT-UHFFFAOYSA-N	274.747	4.364	0	40	CIAB	
CC1(C)O[C@@H]2c3ccccc3O[C@]3(C)CC[C@@H]1C[C@@H]23	4025127	YTVCRPDMRTXKHT-HQHYIBOGSA-N	258.361	4.104	0	40	CIAB	biogenic
Cc1cc(OCCCC(=O)NC(C)(C)C)cc(C)c1Cl	5009987	SXFSULYYFKYOPO-UHFFFAOYSA-N	297.826	4.031	0	40	CIAB	
COc1cc(/C=C/c2ccc3ccccc3n2)cc(OC)c1	5127947	UDVODVXOSBNPTL-VQHVLOKHSA-N	291.350	4.422	0	40	CIAB	
Nc1cccc(Cl)c1OC1CCCCCCC1	8730306	PNWPMKUZHGMWHN-UHFFFAOYSA-N	253.773	4.414	0	40	CIAB	
O=Nc1c(-c2ccccc2)nc2ccc(Cl)cn12	9311741	URFGWZNGDLIPSD-UHFFFAOYSA-N	257.680	4.053	0	40	CIAB	
Cc1cnc(NC(=O)c2cc3c(F)cccc3s2)s1	9365973	ZBXNJXXFUXPJBJ-UHFFFAOYSA-N	292.360	4.058	0	40	CIAB	
O=C(c1cccc(Cl)c1)N1CCC[C@H]1c1ccccc1	9894916	HIAWOYABJLSHPK-INIZCTEOSA-N	285.774	4.317	0	40	CIAB	
Cc1cccc(NC2=NC(=O)S/C2=C\c2ccco2)c1	12514710	DJJCSPMUERTOAV-LCYFTJDESA-N	284.340	4.306	0	40	CIAB	aggregator
COc1cccc(COc2cccc3c2CCC=C3)c1	14184539	NFFTZUCJSAXUCP-UHFFFAOYSA-N	266.340	4.234	0	40	CIAB	
COc1c(N)cc(-c2nc3ccccc3s2)cc1Cl	20134710	WJSZSNIGUYMDRT-UHFFFAOYSA-N	290.775	4.208	0	40	CIAB	
Cc1sc(-c2cccc(O)c2)nc1-c1ccccc1	20433009	AZJJVQVIIUMPPF-UHFFFAOYSA-N	267.353	4.491	0	40	CIAB	
CC(C)CC(=O)N1CCC[C@@H]1c1nc2ccccc2s1	33325933	GVDJUEZBACWYDW-CYBMUJFWSA-N	288.416	4.006	0	40	CIAB	
CC[C@@H](C)c1ccc(Cn2c(C=O)nc3ccccc32)cc1	41058257	NXSMHFVLCLWXIX-CQSZACIVSA-N	292.382	4.411	0	40	CIAB	
Cc1ccc(C)c(NCc2ccc(O)c(Cl)c2)c1	43476961	QUTAACKTXUIGNO-UHFFFAOYSA-N	261.752	4.275	0	40	CIAB	
CCCCCc1ccc(C(=O)c2cccc(OC)n2)cc1	45028746	PYCMZCFUNIXZDS-UHFFFAOYSA-N	283.371	4.054	0	40	CIAB	
C[C@@]12C=CC[C@H]1[C@@H]1CC=C3C[C@H](O)CC[C@]3(C)[C@H]1CC2	67664849	QVHPTAJAHUONLV-UGCZWRCOSA-N	272.432	4.476	0	40	CIAB	in-vitro
Nc1nc(-c2cccc(F)c2)cc(-c2ccccc2Cl)n1	71977827	VOSYUZNJSLDYPQ-UHFFFAOYSA-N	299.736	4.185	0	40	CIAB	
CC(C)N1CCC[C@H]1c1cccnc1N1CCCCCC1	72216702	FSLPYNUPTDYUGR-KRWDZBQOSA-N	287.451	4.007	0	40	CIAB	
Cc1[nH]c(=S)ccc1[C@H]1CCCN1C(=O)c1ccccc1	72218388	XQEYDBAYXUJPNF-OAHLLOKOSA-N	298.411	4.030	0	40	CIAB	
CC(=O)c1cccc(NCc2cc(-c3ccccc3)no2)c1	73626920	SNMFNHCHXIUZSY-UHFFFAOYSA-N	292.338	4.156	0	40	CIAB	
Cc1ccc(OC(Cl)(Cl)Cl)cc1Cl	95215548	JSEZROLAJQFKQG-UHFFFAOYSA-N	259.947	4.355	0	40	CIAB	
C[C@@H](N[C@H](C)c1cccs1)c1noc(-c2ccccc2)n1	95969362	TVOXLLARNSOGDM-VXGBXAGGSA-N	299.399	4.210	0	40	CIAB	
C[C@H](NC1CCSCC1)c1ccc(-c2cccnc2)cc1	96478985	CNPXIXKGIYTYKB-AWEZNQCLSA-N	298.455	4.295	0	40	CIAB	
ClC1=C(Cl)[C@@]2(Cl)C=C[C@@]1(Cl)C2(Cl)Cl	104368480	IHAXIFZOERJWDF-WDSKDSINSA-N	298.811	4.388	0	40	CIAB	
CCc1ccccc1O[C@@H](C)C(=O)Nc1cc(C)cc(C)c1	113954234	KTDMFLFBRBAMOU-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)CCc2ccc(C)cc2)cc1	224058392	ZUSJLGAZJKWLOD-MRXNPFEDSA-N	295.426	4.367	0	40	CIAB	
Cc1ccc(C(=O)C(F)(F)Cl)c2ccccc12	382645036	VJCZRSINQZIZQY-UHFFFAOYSA-N	254.663	4.163	0	40	CIAB	
CC(C)(C)c1cccc(C(=O)COc2ccccc2)c1	575242806	NYBPLPWLEZJORQ-UHFFFAOYSA-N	268.356	4.246	0	40	CIAB	
CC[C@@H](C(=O)c1ccccc1N(C)C)c1ccccc1	575358205	HEDXRDLVTPIPML-OAHLLOKOSA-N	267.372	4.129	0	40	CIAB	
CCC(CC)C(=O)c1ccc(OC)c(C(F)(F)F)c1	575360073	CKMLKBQYNMPGET-UHFFFAOYSA-N	274.282	4.333	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@H](C)Sc2ccccc2)c1	379692	QKELTWRUQLRADJ-AWEZNQCLSA-N	285.412	4.423	0	40	CIAB	
CC(C)[C@@H]1O[C@](C)(Cc2ccccc2)OCC1(C)C	1641670	WBIJJZBTLAXPEE-DOTOQJQBSA-N	262.393	4.043	0	40	CIAB	
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1	2027016	BYNQFCJOHGOKSS-UHFFFAOYSA-N	255.100	4.491	0	40	CIAB	in-man
CCCO[C@H]1CSc2sc(=S)sc2S1	3172253	XEOYIEPDHANBCN-RXMQYKEDSA-N	282.502	4.490	0	40	CIAB	
COc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccccc1	4044735	RAXSCKRSUCODNW-UHFFFAOYSA-N	293.366	4.209	0	40	CIAB	
O=C(O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1	5997481	XLVFABVMGWHYIV-DUXPYHPUSA-N	283.110	4.351	0	40	CIAB	
C[C@H](CCc1ccccc1)NC(=O)C[C@@H](C)c1ccccc1	6176168	DBZJGQXPYGNZGH-IAGOWNOFSA-N	295.426	4.318	0	40	CIAB	
O=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCCCC1	6862038	ORHWRRUHGFEJDB-UHFFFAOYSA-N	289.762	4.226	0	40	CIAB	
CC(C)(C)c1ccccc1NC(=O)Cc1cccc(F)c1	7264409	XLBSDAIMIIITCX-UHFFFAOYSA-N	285.362	4.304	0	40	CIAB	
CC(C)Oc1ccc([C@@H](NCc2ccccn2)C(C)C)cc1	12324963	ZEDBSSNNAXMIOK-IBGZPJMESA-N	298.430	4.356	0	40	CIAB	
C1=C2[C@H]3CCCC[C@@H]3O[C@H](CN3CCCCC3)[C@@H]2CCC1	12658120	ZLGSKKXUVINAIN-AKHDSKFASA-N	289.463	4.156	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cc(F)ccc2C)cc1	13840356	VGLPWJUMYJRNTA-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
O=[S@](Cc1ccccc1)C(Cl)(Cl)c1ccccc1	17020589	DOAMNYJUZXKOFC-SFHVURJKSA-N	299.222	4.223	0	40	CIAB	
NNc1nc2ccc(Oc3ccc(Cl)cc3)cc2s1	26508265	SLECQFMMBCLCDI-UHFFFAOYSA-N	291.763	4.028	0	40	CIAB	
Cc1cc(C)c(NC(=O)Cc2cc(C)ccc2C)c(C)c1	30873662	IJMKMXZUOMYACK-UHFFFAOYSA-N	281.399	4.410	0	40	CIAB	
OC1=Nc2c(ncn2-c2ccccc2)[C@H](c2cccs2)C1	31820582	YOYAECGTWBIABD-LBPRGKRZSA-N	295.367	4.057	0	40	CIAB	
C[C@H](CC(=O)c1ccc2c(c1)CCO2)CC(C)(C)C	37358619	AVTNPIKNBQHXRM-GFCCVEGCSA-N	260.377	4.267	0	40	CIAB	
Cc1ccc(NC(=O)NCc2sccc2C)c(Cl)c1	43187443	HXDYOZIUYQBSQN-UHFFFAOYSA-N	294.807	4.340	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1ccc(Cl)c(F)c1	43210066	GOIFUAIXDUZYTN-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
S=C(Nc1ccccc1)Nc1ccc(N2CCCC2)cc1	60855316	NCVOVSDPRCYTKO-UHFFFAOYSA-N	297.427	4.096	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cccc(F)c2C)cc1F	71326030	FGDLZAAKWSYJOS-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
Cc1noc(C)c1NC(=O)N1CCCCC[C@H]1CC(C)C	71921146	IHUPHUNIADDZAL-AWEZNQCLSA-N	293.411	4.114	0	40	CIAB	
Cc1ccc2ccccc2c1[C@@H](O)c1ccsc1	89065063	GGOZLEZPMQCCCO-INIZCTEOSA-N	254.354	4.291	0	40	CIAB	
C[C@H](c1cccnc1)N(C)CCSc1ccccc1F	95446717	MSJOMTRPHBISHU-CYBMUJFWSA-N	290.407	4.006	0	40	CIAB	
CCOc1cccc(-c2csc(-c3ccncc3)n2)c1	225334658	PAUDYFVKKVYWOO-UHFFFAOYSA-N	282.368	4.271	0	40	CIAB	
CSc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1	409108696	YSEBXYDEALXLSB-GDNBJRDFSA-N	299.420	4.494	0	40	CIAB	
C[C@@H](Sc1ccc(Cl)cc1)C(=O)NC1CCCCC1	281547	MZIAVUKXKVMLDC-LLVKDONJSA-N	297.851	4.270	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1	341328	UYISALVIQBGBNQ-UHFFFAOYSA-N	269.344	4.035	0	40	CIAB	
CCN(CC)C(C)(C)COC(=O)Nc1ccccc1Cl	1671772	ZDQSHJNSVPSVPC-UHFFFAOYSA-N	298.814	4.009	0	40	CIAB	
CCCCN(CCCC)C(=O)/C=C/c1ccccc1	1693244	PHYRXZUUIWFWPC-OUKQBFOZSA-N	259.393	4.129	0	40	CIAB	
Cc1cccc(CCC(=O)c2cccc(F)c2)c1C	2517438	ZTXGAAGFSTYCEA-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
CCOc1ccc(NC(=S)NC2CCCCCC2)cc1	7529867	NJOFRGATPYIKOT-UHFFFAOYSA-N	292.448	4.095	0	40	CIAB	
CCCCN1C(=O)C(C)=C(C)[C@H]1SCc1ccccc1	8983893	HOGJFGKCPPCFCN-QGZVFWFLSA-N	289.444	4.225	0	40	CIAB	
COc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1	11631618	NLBDHRVJFALGJR-UHFFFAOYSA-N	268.356	4.224	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1Cc1cccc2cccnc12	14901453	SPBBROKRUKKHKI-CQSZACIVSA-N	274.367	4.186	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=S)Nc1ccccc1F	16240999	UUJLYXGAJYLGRG-LBPRGKRZSA-N	288.391	4.182	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1C(=O)/C=C/c1cccc(Cl)c1	17007893	JSESHOCXIREMQL-FGKUHMIRSA-N	277.795	4.143	0	40	CIAB	
Cc1ccc(CN[C@H](C)CCc2ccco2)c(C)c1	20562020	XVVWGHIENIBZOS-OAHLLOKOSA-N	257.377	4.007	0	40	CIAB	
CN[C@H](CC(C)C)C1(c2ccc(Cl)cc2)CCC1	21981369	PLXKZKLXYHLWHR-OAHLLOKOSA-N	265.828	4.396	0	40	CIAB	in-vitro
Cc1ccc(CCC(=O)N[C@@H]2CCCC[C@H]2C)cc1Cl	22189939	PEXRCGPUNJTRCT-CZUORRHYSA-N	293.838	4.276	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1C(=O)c1cc2c(s1)CCCC2	25470108	KCYRJAMBYCQRCY-GFCCVEGCSA-N	297.423	4.218	0	40	CIAB	
CCOc1cccc(CNCc2ccc([C@@H]3C[C@H]3C)o2)c1	37505669	HGOCTQLFKYZQJE-CXAGYDPISA-N	285.387	4.092	0	40	CIAB	
Cc1ccc(Oc2ccc3[nH]c(C)c(C)c(=O)c3c2)cc1	37947599	OGYASEAEQPHEEA-UHFFFAOYSA-N	279.339	4.246	0	40	CIAB	in-vitro
Cc1cc(C(=O)c2ccc(Oc3ccccc3)cc2)ccn1	45038513	OPQRTOGFBMNHSN-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
Cc1cc(NC(=O)Nc2cc(F)ccc2F)ccc1F	51354444	DRTWEPHVZSTVIP-UHFFFAOYSA-N	280.249	4.056	0	40	CIAB	
CC(C)c1ccc2c(c1)CCCN2Cc1nnc(C(C)C)o1	60371473	BLQJVPNCADTGGD-UHFFFAOYSA-N	299.418	4.269	0	40	CIAB	
O=C(c1cccc(OC(F)(F)F)c1)C1CCCCC1	61703298	FGGRVBSAPQMTQZ-UHFFFAOYSA-N	272.266	4.348	0	40	CIAB	
CC(C)CN1CCCC[C@@H]1c1ccc2[nH]ccc2c1	72221754	CJHWZHNNAXWPOW-QGZVFWFLSA-N	256.393	4.351	0	40	CIAB	
CCCn1cc(NCc2ccc(Cl)cc2Cl)cn1	89960725	ZNNIUTDKVJQJFD-UHFFFAOYSA-N	284.190	4.212	0	40	CIAB	
Cc1ccc([C@H](C)Nc2ncnc3sccc23)cc1F	94957959	QPESQHHMFOCFHU-JTQLQIEISA-N	287.363	4.312	0	40	CIAB	
CCOc1ccc(NC(=O)c2ccc(C(C)C)cc2)c(N)c1	226299134	HRFZTVLDMWLKPG-UHFFFAOYSA-N	298.386	4.043	0	40	CIAB	
CCN(CC)C(=O)c1cc2c(ccc3ccccc32)o1	408563741	PAZYXAOBIDQQAI-UHFFFAOYSA-N	267.328	4.068	0	40	CIAB	
COc1cc(-c2nc3ccccc3s2)ccc1C	409189192	FETMQDWLPYTMLC-UHFFFAOYSA-N	255.342	4.280	0	40	CIAB	
Cc1ccc2oc(-c3ccccc3Cl)c(O)c(=O)c2c1	115252	VVCOTUIBVBQYOW-UHFFFAOYSA-N	286.714	4.127	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2cccc(C)c2C)c1	514603	HDQCHIJHXUHTKH-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
Fc1ccccc1Nc1nc(-c2ccccn2)cs1	813402	VVSAPVJXTYIRNE-UHFFFAOYSA-N	271.320	4.088	0	40	CIAB	
Cc1cc2n(n1)[C@H](c1ccsc1)Nc1c(C)cccc1-2	818143	JKTUNMSFEHEJOD-MRXNPFEDSA-N	281.384	4.201	0	40	CIAB	
Cc1nn(-c2ccccc2-c2ccccc2)c(C)c1C	1385038	DJKMPQOZCJLUAV-UHFFFAOYSA-N	262.356	4.465	0	40	CIAB	
CCCOC(OCCC)(OCCC)c1ccccc1	1687974	HHQBZNIYNCLALC-UHFFFAOYSA-N	266.381	4.077	0	40	CIAB	
C[C@H]1CC[C@@H](c2c[nH]c3ccc(Cl)cc23)C(=O)C1	4776189	AAUCUKYTWAGRNG-ONGXEEELSA-N	261.752	4.294	0	40	CIAB	
C[C@H]1C=CCC(C)(C)[C@@H]1C(=O)C[C@@H](C)NCc1ccccc1	5151612	QMLSZOCKIAJRPY-FCEWJHQRSA-N	299.458	4.362	0	40	CIAB	
Cc1cc(C)c(NC(=O)C2CCCC2)c(Cl)c1	5611890	OJBSLSLJUKNXOD-UHFFFAOYSA-N	251.757	4.086	0	40	CIAB	
S=C(Nc1ccc2ccccc2c1)NC1CCCCC1	5688548	WRQHDGRNPQYJEE-UHFFFAOYSA-N	284.428	4.459	0	40	CIAB	
CC1(C)C[C@](C)(c2ccc(O)cc2)c2cc(O)ccc21	5762549	TUJHKTMBIVIOOV-GOSISDBHSA-N	268.356	4.085	0	40	CIAB	
Cc1cc(-c2csc(-c3cccs3)n2)c(C)n1C	6601765	YKMPLDMYOODBMI-UHFFFAOYSA-N	274.414	4.494	0	40	CIAB	
CCc1cccc(C)c1NC(=S)NCc1ccc(C)cc1	6944445	IOKRZOHPLBPSGB-UHFFFAOYSA-N	298.455	4.352	0	40	CIAB	
Cc1ccccc1CSc1nc2ccccc2n1C	7343458	MYBSLKXCBUCHGE-UHFFFAOYSA-N	268.385	4.174	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1)Nc1cccc2cnccc12	7655300	UAZMHDVAAUFHKT-UHFFFAOYSA-N	296.757	4.069	0	40	CIAB	
C[C@@H](Sc1ccccc1)C(=O)Nc1c(F)cccc1F	8224109	HBZFTJKDUXOIFW-SNVBAGLBSA-N	293.338	4.084	0	40	CIAB	
COc1ccc(C(=O)c2ccc(C(C)C)cc2)cc1	11631626	ACQPNKAZXNQPGP-UHFFFAOYSA-N	254.329	4.050	0	40	CIAB	
COC(=O)[C@@]1(C)CC[C@@H](/C=C\c2ccccc2)C1(C)C	13405358	KIBWOROPKSAZGE-JQHMCLJFSA-N	272.388	4.315	0	40	CIAB	
CCCc1c/c(=N\O)oc2cc(C)c3c(C)coc3c12	13736216	BHWYDXKDTSAYOJ-GHRIWEEISA-N	271.316	4.038	0	40	CIAB	
Cc1ccc(C)c([C@H](C)NC(=O)CCc2ccccc2F)c1	25271517	MTZJLZSEPYJZMM-HNNXBMFYSA-N	299.389	4.253	0	40	CIAB	
Cc1cc(Br)c2cc(C(F)(F)F)ccc2n1	32099873	YWPPVOULZSSLBC-UHFFFAOYSA-N	290.082	4.325	0	40	CIAB	
O[C@@H](c1ccc(Cl)cc1)c1ccc(Br)cc1	37658106	LJKBUKUTDSVGIX-CYBMUJFWSA-N	297.579	4.184	0	40	CIAB	
CCCCNc1nc(NCCCC)c2ccccc2n1	39338651	JQAKPEDYYWXAHJ-UHFFFAOYSA-N	272.396	4.054	0	40	CIAB	
CCC(C)(C)c1ccc(OC[C@@H]2CCNC2)c(Cl)c1	42771021	WVRRCANOFDMDJX-GFCCVEGCSA-N	281.827	4.016	0	40	CIAB	
OC1=Nc2ccsc2[C@@H](c2ccc(F)cc2)SC1	71280537	RWZJBDIRMZSSDW-GFCCVEGCSA-N	279.361	4.311	0	40	CIAB	
Cc1cc(Nc2ccccc2)ncc1[C@H](O)c1ccccc1	72223318	JJDPEOHVTWDLJC-LJQANCHMSA-N	290.366	4.215	0	40	CIAB	
COc1ccccc1C(=O)c1cc(Cl)cc(Cl)c1	95916666	QOCYGFWKWNDMKS-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
C[C@H](NC(=O)Nc1ccc2c(c1)CCC2)[C@H]1C[C@@H]2CC[C@@H]1C2	102377510	WEIXNZMXKQYGCW-TVFIUFHYSA-N	298.430	4.122	0	40	CIAB	
CC[C@@H](C)N[C@H](C)c1ccccc1OC1CCCC1	225160071	PGIZRHHLWFSQAS-ZIAGYGMSSA-N	261.409	4.457	0	40	CIAB	
CCc1ccc(CC(=O)N[C@@H](CC)c2ccccc2C)cc1	225806763	YFFBTUQILKKZMS-IBGZPJMESA-N	295.426	4.367	0	40	CIAB	
CN[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21	347664	WCSUVFJJGYUDFD-CYBMUJFWSA-N	275.804	4.308	0	40	CIAB	
CCOc1ccccc1C(=O)Oc1cc(CC)ccc1C	363958	CAZYPYHMPPMIMJ-UHFFFAOYSA-N	284.355	4.175	0	40	CIAB	
Cc1cccc(Cc2cnc(NC(=O)CC(C)C)s2)c1	497775	CIGLTICYTQFUNK-UHFFFAOYSA-N	288.416	4.027	0	40	CIAB	
Cc1ccccc1-c1nc2cc(NC(=O)C3CC3)ccc2o1	802340	BSCFIFXHLNDBGW-UHFFFAOYSA-N	292.338	4.152	0	40	CIAB	
Cc1ccc(C[C@H](C)CC(=O)NC2CCCCC2)cc1	985979	RQWNHBUPSDAVBU-HNNXBMFYSA-N	273.420	4.013	0	40	CIAB	
Cc1ccc2cc(C)c(Nc3ccc4c(c3)OCO4)nc2c1	3183999	VUIKXOMLUBSZMJ-UHFFFAOYSA-N	292.338	4.324	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21	3336747	CNANMLUAXXARBR-KRWDZBQOSA-N	299.801	4.076	0	40	CIAB	
O=C(/C=C/c1ccc(F)cc1)N[C@H]1CCCc2ccccc21	3355540	VQLHAZLCORKBOO-HGZMWJMZSA-N	295.357	4.033	0	40	CIAB	
CN(C)CC(C)(C)[C@@H]1O[C@H]2CCCC[C@@H]2C2=CCCC[C@H]21	4027059	HCPHZQAJVVJZLU-ZJPYXAASSA-N	291.479	4.258	0	40	CIAB	biogenic
C[C@@H]1CCc2cc(NC(=O)c3ccccc3)sc2C1	4284321	GBCBUMSKIQFZTB-LLVKDONJSA-N	271.385	4.125	0	40	CIAB	
Cc1cccc(NC(=O)c2cccc(-n3cccc3)c2)c1C	5108894	HDEHPCKKUBEXPU-UHFFFAOYSA-N	290.366	4.346	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1cc(Cl)ccc1OC	6042928	BPBQJGXOXNSGNE-GFCCVEGCSA-N	297.826	4.295	0	40	CIAB	
Cc1nnc(NCc2cccc(Cl)c2)c2ccccc12	6084612	YQKTYSRKOSXEDR-UHFFFAOYSA-N	283.762	4.204	0	40	CIAB	
Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)c(C)c1	12742868	LBHSLOUMVXFQDU-GOSISDBHSA-N	292.382	4.032	0	40	CIAB	
Cc1cc(C)cc(NCc2cccc3[nH]ccc23)c1	15423570	OJTVYMGBYYFALS-UHFFFAOYSA-N	250.345	4.397	0	40	CIAB	
Cc1cs/c(=N\c2ccccc2)n1Cc1ccccc1	16711378	IWNAQJVTTDGFOW-ZCXUNETKSA-N	280.396	4.139	0	40	CIAB	
CC1(C)C[C@H](NCC[C@H](c2ccco2)C(C)(C)C)CCO1	32092943	TWMBUKLLCOVEES-HUUCEWRRSA-N	293.451	4.347	0	40	CIAB	
O[C@@H](CCOc1cccc2ccccc12)c1ccccc1	34031184	VFVBVEMVTNQIMZ-SFHVURJKSA-N	278.351	4.342	0	40	CIAB	in-vitro
Cc1cc(C(=O)C[C@H](C)CC(=O)O)cc(C)c1C(C)(C)C	43214259	XICKGCQQQLSJEE-NSHDSACASA-N	290.403	4.285	0	40	CIAB	
Fc1cccc(-c2ccc(S)nc2C(F)(F)F)c1	47204713	HMJPFTXVFQWBEO-UHFFFAOYSA-N	273.254	4.195	0	40	CIAB	
CCCN(Cc1ccccc1)Cc1nc2ccccc2o1	48345338	BNKMQWGVXFAPRB-UHFFFAOYSA-N	280.371	4.240	0	40	CIAB	
Cc1cc(C)c(-c2csc(-c3cnccn3)n2)cc1C	48356647	KTLCRIUAMHNXSV-UHFFFAOYSA-N	281.384	4.192	0	40	CIAB	
COc1ccc2cc(C(=O)c3cccc(F)c3)ccc2c1	49955625	DOSJJGZXGPZFJU-UHFFFAOYSA-N	280.298	4.219	0	40	CIAB	
COc1cccc2cc(C(=O)c3cc4ccccc4o3)oc12	68602738	FERPZJCGHPQZFQ-UHFFFAOYSA-N	292.290	4.419	0	40	CIAB	
CN1CCCC[C@H]1c1ccc(Sc2ccccc2)nc1	72217616	DOZGVSSATDOBGF-INIZCTEOSA-N	284.428	4.390	0	40	CIAB	
CN1CCC[C@H]1c1cccc(Cc2ccccc2Cl)n1	72357520	PZOUCXRZSVBLJC-KRWDZBQOSA-N	286.806	4.093	0	40	CIAB	
Cc1cc(C)c2nc(-c3cc(N)c(C)c(N)c3)sc2c1	73635477	MDKXRVRXHHZYAT-UHFFFAOYSA-N	283.400	4.053	0	40	CIAB	
CCSCCC(=O)OCc1cc2c(Cl)cccc2[nH]1	75104112	UFLHMNPOMBZFRL-UHFFFAOYSA-N	297.807	4.008	0	40	CIAB	
CC(C)CCOc1cc(F)ccc1Br	89064201	AYFWUSAXYDUISE-UHFFFAOYSA-N	261.134	4.013	0	40	CIAB	
c1ccc(-c2cc(-c3ccc4ccccc4n3)[nH]n2)cc1	95094769	MVGLJEIJHQPOSW-UHFFFAOYSA-N	271.323	4.292	0	40	CIAB	
COc1ccc(-c2nc(S)c(-c3ccc(C)cc3)[nH]2)cc1	101415961	FSFDKNWHVZPYTG-UHFFFAOYSA-N	296.395	4.349	0	40	CIAB	
CCc1ccccc1Nc1ccc(N)cc1C(=O)OC(C)C	225466223	GJZDFKHAIOXVEV-UHFFFAOYSA-N	298.386	4.140	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1cc(F)c(F)c(OC)c1	575358435	VJDSAXBRUKRZGK-JTQLQIEISA-N	270.319	4.373	0	40	CIAB	
O=C(N[C@@H]1CCCc2ccccc21)c1cccc(Cl)c1	364786	GKFMLLREBZUWSA-MRXNPFEDSA-N	285.774	4.147	0	40	CIAB	
Clc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2	802984	YQMGMFNVMXLSPT-LKTVYLICSA-N	275.735	4.177	0	40	CIAB	
CCCCN[C@H](C(=O)c1ccc(OC)cc1)c1ccccc1	1667052	IRLMHUSBSCPMLT-SFHVURJKSA-N	297.398	4.009	0	40	CIAB	
Cc1ccccc1[C@H]1CC(=O)c2ccccc2[C@H]1C	1691195	HUFUMEYHWHDBLU-DYVFJYSZSA-N	250.341	4.469	0	40	CIAB	
CCCCCC[C@H]1OC[C@]2(CO)[C@@H](C)C=C(C)[C@H]1[C@H]2C	4027025	AUOVKGKQXRJJTJ-OBVSXPTNSA-N	280.452	4.183	0	40	CIAB	
O[C@@](c1ccccc1)(c1ccccn1)c1ccccc1Cl	5395136	CUQHKAXZPAUZJH-GOSISDBHSA-N	295.769	4.019	0	40	CIAB	
CCOCCCNCc1ccc(-c2cccc(Cl)c2)o1	7524830	ZKYSTJCZIXMNPB-UHFFFAOYSA-N	293.794	4.116	0	40	CIAB	
O=C(N[C@@H](c1ccccc1)c1cccs1)c1ccccc1	7706473	QUQBKRSWCYFQPR-KRWDZBQOSA-N	293.391	4.268	0	40	CIAB	
CC(=O)CCc1ccc(Oc2ncnc3sccc23)cc1	7982919	LZWUGZHTJKYSGV-UHFFFAOYSA-N	298.367	4.005	0	40	CIAB	
COc1ccc(/C=C\c2ccc3ccccc3n2)cc1	8581363	RKDUCZODDNZLPO-POHAHGRESA-N	261.324	4.414	0	40	CIAB	
COc1ccc([C@H]2CCCN2C(=O)Nc2ccccc2)cc1	9501400	UEZOIQFSZBRHNR-QGZVFWFLSA-N	296.370	4.064	0	40	CIAB	
COc1cccc(NC(=O)/C=C\c2ccc(Cl)cc2)c1	13719893	RYAMDQKWNKKFHD-YFHOEESVSA-N	287.746	4.001	0	40	CIAB	
O=C(Nc1ccccc1F)Nc1cccc2cnccc12	15544885	DRKUUOOASVKCCI-UHFFFAOYSA-N	281.290	4.018	0	40	CIAB	
CC[C@H](Sc1ccc(Cl)cc1)C(=O)NC1CCCC1	20457942	HTCKKVPWYGWAMG-AWEZNQCLSA-N	297.851	4.270	0	40	CIAB	
C/C=C/C=C/C(=O)N(c1ccccc1)c1nc(C)cs1	40049457	DCUOEGZCNRIFIX-HFBSYCRKSA-N	284.384	4.249	0	40	CIAB	
CC(C)(C)c1ccc(OCC[C@H]2CCCNC2)c(Cl)c1	42771064	QKUSGBRZYNPSOV-CYBMUJFWSA-N	295.854	4.406	0	40	CIAB	
CCc1ccccc1NC(=O)Nc1ccc(OC)cc1C	51355813	NXDZETNUIUJCES-UHFFFAOYSA-N	284.359	4.210	0	40	CIAB	
c1ccc(CSCc2nnc(-c3cccs3)o2)cc1	58246314	NTCXHHFFLPBLQI-UHFFFAOYSA-N	288.397	4.232	0	40	CIAB	
CC(C)c1noc([C@@H](C)N[C@@H](c2ccccc2)C2CCC2)n1	69817581	OBIUKPGQNQTCDD-CJNGLKHVSA-N	299.418	4.385	0	40	CIAB	
CCCCOc1ccc(C(=O)Nc2ccc(C)cc2N)cc1	70462840	XCQVDNSNVKDWKH-UHFFFAOYSA-N	298.386	4.008	0	40	CIAB	
OC1=C2C=Nc3ccccc3N=C2C[C@@H](c2ccco2)C1	102673131	RHGLTRKTEFPSFN-LLVKDONJSA-N	278.311	4.458	0	40	CIAB	
CCC(CC)C(=O)c1ccccc1OC(F)(F)F	165252307	AZWASPOVTVWALF-UHFFFAOYSA-N	260.255	4.204	0	40	CIAB	
Cc1ccc2oc(Cc3ccccc3Cl)nc2c1	228955623	NJEBITITRUQCBO-UHFFFAOYSA-N	257.720	4.380	0	40	CIAB	
O=C(CCCCBr)c1cc(F)cc(Cl)c1	394798717	RPQVSZHBOMRPQG-UHFFFAOYSA-N	293.563	4.227	0	40	CIAB	
C[C@@H](CC(=O)c1ccccc1N(C)C)CC(C)(C)C	575358158	FKXCRGAEHXMLLJ-ZDUSSCGKSA-N	261.409	4.398	0	40	CIAB	
C[C@H](N[C@@H]1CC[C@H]1OCc1ccccc1)c1ccccc1	953000900	LBJFLPLSCBFROU-KFKAGJAMSA-N	281.399	4.085	0	40	CIAB	
CCCc1c(C)nc2ccccc2c1SCCC(=O)O	140929	MWLFIZDWAIORPQ-UHFFFAOYSA-N	289.400	4.063	0	40	CIAB	
O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccccc1	560946	GBLZQAKMDZWQAR-JYRVWZFOSA-N	289.256	4.198	0	40	CIAB	
Brc1ccc(Nc2nc3ccccc3o2)cc1	1024032	PSSOLKKCZOLPGZ-UHFFFAOYSA-N	289.132	4.334	0	40	CIAB	
COc1ccc(/C=C2\CSc3sccc3C2=O)cc1	1403617	GJIKYXQAMAQNBJ-DHZHZOJOSA-N	288.393	4.129	0	40	CIAB	
COc1ccc(C(=O)c2ccc3ccccc3c2)cc1	1699653	NNXQMTKVUIFOIV-UHFFFAOYSA-N	262.308	4.079	0	40	CIAB	
CCCOc1ccc(C(=O)CCCCCCC(=O)O)cc1	2579980	XWCZSNNAKHDUHW-UHFFFAOYSA-N	292.375	4.083	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1ccc(C)c(C)c1	2748335	CZZHSVGBVRNEMD-OAHLLOKOSA-N	261.409	4.250	0	40	CIAB	
Fc1ccccc1CSc1ncnc2ccccc12	3254494	DGOWZYFLXIVPAA-UHFFFAOYSA-N	270.332	4.061	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1	3548030	DWNGFVYSFJNAAX-UHFFFAOYSA-N	261.324	4.401	0	40	CIAB	
O=C(CSCc1ccccc1)Nc1cccc(Cl)c1	3601985	VEUHDDCESNKITN-UHFFFAOYSA-N	291.803	4.212	0	40	CIAB	
COc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]21	4081489	BCWWDWHFBMPLFQ-ZMMAXQRCSA-N	284.399	4.120	0	40	CIAB	biogenic
CCC(=O)c1cc2c(nc1SC(C)(C)C)CCCC2	4668725	WWQFENPSCWLEAY-UHFFFAOYSA-N	277.433	4.444	0	40	CIAB	
CC(C)(C)C(=O)NCCC(c1ccccc1)c1ccccc1	5900783	DAMIUNBHUBFHCK-UHFFFAOYSA-N	295.426	4.371	0	40	CIAB	
CCOc1cc(CNc2ccc(Cl)cc2)ccc1OC	6960481	GGUJJFYPINLONY-UHFFFAOYSA-N	291.778	4.359	0	40	CIAB	
Cc1csc(NC(=O)c2cc(Cl)sc2Cl)n1	9460441	YNJVEWWJJZWZTR-UHFFFAOYSA-N	293.200	4.072	0	40	CIAB	
O=C(c1nc2ccccc2[nH]1)[C@H]1C[C@H]1c1ccc(Cl)cc1	9913611	OOECYCGYHJDWPJ-STQMWFEESA-N	296.757	4.203	0	40	CIAB	
S=c1[nH]nc(-c2cccs2)n1C1CCCCC1	13658381	AOXGLLSRMBLBSO-UHFFFAOYSA-N	265.407	4.174	0	40	CIAB	
CCc1ccccc1NC(=S)Nc1ccc(OC)cc1	13789099	ORTUNXRJWQPZBI-UHFFFAOYSA-N	286.400	4.067	0	40	CIAB	
Cc1ccc(F)cc1NC(=S)Nc1ccc(F)cc1	13840365	JWWNKWFQBNCMIU-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cc(F)ccc2C)cc1F	18919242	HWQKUZWPKQKDFI-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
C[C@H](O)c1cccc(NC(=O)c2ccc3ccccc3c2)c1	19897710	FKDFHKFUEUMDDO-ZDUSSCGKSA-N	291.350	4.145	0	40	CIAB	
CC(C)[C@H]1O[C@@H](/C=C\c2ccccc2)OCC1(C)C	31624059	XFPWGDOQIRBMFK-JVSIQZEQSA-N	260.377	4.124	0	40	CIAB	in-vitro
CC(C)c1ccc(-c2nn(C(C)(C)C)cc2C(=O)O)cc1	31885879	UFZJZUNKYZTNQV-UHFFFAOYSA-N	286.375	4.127	0	40	CIAB	
Cc1cc2cc(NC(=O)/C=C/c3ccc(C)o3)ccc2[nH]1	36393965	ZSBGDLMBEUZSOV-SOFGYWHQSA-N	280.327	4.030	0	40	CIAB	
COc1ccc(C(=O)CCc2ccccc2)c(Cl)c1	36767321	VBHVWKKYLUVPEP-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
c1cc(NC2CCCCCC2)cc(N2CCCC2)c1	37775060	KZPYXOCQAUHWQD-UHFFFAOYSA-N	258.409	4.422	0	40	CIAB	
Cc1ccc(C(=O)c2cnc3ccccc3c2)c(C)c1	45028977	QBKLJBZEDNRVMB-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
Oc1cccc(CNC(c2ccccc2)c2ccccc2)c1	58440350	VQTUERAWUBSWQG-UHFFFAOYSA-N	289.378	4.271	0	40	CIAB	
CC(=O)[C@@H](C)Sc1cc(C(C)(C)C)ccc1C	72238848	AOCUJTUFKWTTMH-GFCCVEGCSA-N	250.407	4.362	0	40	CIAB	
CCOc1ccc(CNC(=O)c2ccc(C(C)C)cc2)cc1	72331642	YERUJIJCWREXKD-UHFFFAOYSA-N	297.398	4.139	0	40	CIAB	
COc1cc(Br)cc2c(C(F)(F)F)coc12	95628884	FGUDGJJGQBBZSS-UHFFFAOYSA-N	295.054	4.223	0	40	CIAB	
CSc1ccc(NC(=O)OC[C@@H]2C[C@H]3C=C[C@H]2C3)cc1	104167140	LUOOVIAHYUZCTF-AVGNSLFASA-N	289.400	4.169	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)[C@@H](C)Oc1ccc(C)cc1	224268511	NNKSYAAZKKLFTM-CVEARBPZSA-N	291.435	4.095	0	40	CIAB	
CC[C@H](Oc1cccc2ccccc12)C(=O)N[C@H](C)C(C)C	225217465	OSKPAIHDLUKDFE-PBHICJAKSA-N	299.414	4.158	0	40	CIAB	
CC[C@@H](NC(=S)Nc1ncccc1C)c1ccccc1C	225759103	HBNSIIHPAFGSII-OAHLLOKOSA-N	299.443	4.136	0	40	CIAB	
CCCN(c1cc(Cl)cc(Cl)c1)[C@H](CC)C(=O)O	260679467	OGKQPGJNFQHXNM-GFCCVEGCSA-N	290.190	4.073	0	40	CIAB	
Cc1nc2cccc(C(=O)Oc3ccc(Cl)cc3)c2o1	269562	RMELXIFQXNUKBY-UHFFFAOYSA-N	287.702	4.009	0	40	CIAB	
O=C(c1ccccc1)c1ccc2cccc3c2c1CC3	1723078	NXBUPWOCJQZYCX-UHFFFAOYSA-N	258.320	4.169	0	40	CIAB	
c1cc2c3c(cccc3c1)C(N1CCCCCC1)=N2	3207577	DOVWXXSLEZPEOO-UHFFFAOYSA-N	250.345	4.108	0	40	CIAB	
O=C(NCc1cccnc1)c1ccc(C2CCCCC2)cc1	4358318	BIXFYDAUXVQCJX-UHFFFAOYSA-N	294.398	4.059	0	40	CIAB	
Cc1cc2ccccc2nc1SCCN1CCCCC1	4858630	IPOIFWXGOUMMMA-UHFFFAOYSA-N	286.444	4.121	0	40	CIAB	
CCc1cccc(NC(=O)CSc2ccccc2C)c1	5465016	DETIJFQZTRFYBW-UHFFFAOYSA-N	285.412	4.288	0	40	CIAB	
N=C(S)c1ccc([C@H]2Nc3ccc(Cl)cc3N2)cc1	6512720	VMYFUMRTBMJLIH-AWEZNQCLSA-N	289.791	4.131	0	40	CIAB	
O=c1c(CCCC2CCCCC2)c[nH]c2ccccc12	8581447	QBMDNJNOKKEASW-UHFFFAOYSA-N	269.388	4.431	0	40	CIAB	
CCc1ccc(CCC(=O)N2c3ccccc3C[C@@H]2C)cc1	10449918	HGXDYUNDQJJHDN-HNNXBMFYSA-N	293.410	4.159	0	40	CIAB	
Cc1nc2c(c(Nc3cccc(C(F)(F)F)c3)n1)CCC2	11907823	YZFHDBHETFSQMH-UHFFFAOYSA-N	293.292	4.036	0	40	CIAB	
Cc1ccc(C2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccco2)cc1	12186090	VREKULAJVMTRJA-ALOPSCKCSA-N	295.382	4.139	0	40	CIAB	
CC(=O)c1ccc(C2CC2)c(NC(=O)c2cccs2)c1	12858523	LGVIUOFHNWEYPE-UHFFFAOYSA-N	285.368	4.080	0	40	CIAB	
COc1ccccc1-c1cn(-c2ccccc2)c(=S)[nH]1	13133467	KBABRNCPGAAODX-UHFFFAOYSA-N	282.368	4.210	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H](C)c2ccccc2C)cc1	16240975	GJTKOJKWKHEZFT-AWEZNQCLSA-N	284.428	4.351	0	40	CIAB	
CC(C)CNC(=O)c1ccc(-c2ccc(Cl)cc2)s1	17127582	PJYUXNUKXJYBJJ-UHFFFAOYSA-N	293.819	4.454	0	40	CIAB	
C[C@H](NCc1ccc2ccccc2c1)c1ccncc1	20120940	YRRCEJWXZXIFMF-AWEZNQCLSA-N	262.356	4.086	0	40	CIAB	
CCCCNCc1cccc(Oc2ccccc2)c1	21010670	OVGDVVIXTLWDPY-UHFFFAOYSA-N	255.361	4.369	0	40	CIAB	
O=C(N[C@@H](c1cccs1)C1CCCC1)c1ccoc1	31804091	QNKKHBMRGRMMDT-CQSZACIVSA-N	275.373	4.002	0	40	CIAB	
Cc1cc(C)cc(-n2ccnc2SCc2ccncc2)c1	32931614	YCYMMGKXKDSFNU-UHFFFAOYSA-N	295.411	4.176	0	40	CIAB	
COc1ccccc1Nc1nc(-c2cccc(N)c2)cs1	33501203	KDCZLJCHMGPMDG-UHFFFAOYSA-N	297.383	4.145	0	40	CIAB	
c1cc(NCc2ccco2)cc(-c2nccs2)c1	37778338	QABNWUAUQMQXJO-UHFFFAOYSA-N	256.330	4.015	0	40	CIAB	
C[C@H](NCC[C@@H]1CCCO1)c1ccc2ccccc2c1	38095456	ZLFKVPNSTQOQNM-KSSFIOAISA-N	269.388	4.060	0	40	CIAB	
Cc1ccc(C(=O)N2CCC[C@@H]2c2cccs2)c(C)c1	41597860	LXBCNCZGGKLBIG-OAHLLOKOSA-N	285.412	4.342	0	40	CIAB	
CC1(C)CC(N2CCCCCC2)=CC(=[N+]2CCCCC2)C1	43278305	IFRSUWSKCFMDDP-UHFFFAOYSA-N	289.487	4.204	0	40	CIAB	
O=C(c1ccc(C2CCCCC2)cc1)C(F)(F)F	43505038	DCMBKSFSNOYCQB-UHFFFAOYSA-N	256.267	4.479	0	40	CIAB	
CC(C)(C)c1ccc(Oc2cccc(CN)c2)cc1	69329386	KQNSPSCVNXCGHK-UHFFFAOYSA-N	255.361	4.235	0	40	CIAB	
CC(C)(C)c1ccc(-c2cc(-c3ccco3)nc(N)n2)cc1	71978376	AWBFHMDTZHUMDD-UHFFFAOYSA-N	293.370	4.283	0	40	CIAB	
Nc1cccc(Oc2ccc(Cl)c(Cl)c2)c1	82564852	BKFYBOQBXBLWBQ-UHFFFAOYSA-N	254.116	4.368	0	40	CIAB	
ClC(Cl)(Cl)Oc1ccccc1Br	95215694	KFPNIVQUXPTMKM-UHFFFAOYSA-N	290.371	4.156	0	40	CIAB	
COc1cc(-c2ccc(Br)cc2)cc(F)c1F	95730466	SHOFUDLXPAZQLD-UHFFFAOYSA-N	299.114	4.403	0	40	CIAB	
Clc1cc(Br)cc(Cl)c1N1CCCC1	96511757	BEWFTMWFSVBVMG-UHFFFAOYSA-N	295.007	4.356	0	40	CIAB	
O=C(c1ccc(-c2ccsc2)cc1)N1[C@H]2C=CC[C@H]1CC2	206913711	ZTXJHXRVLDFDJG-IRXDYDNUSA-N	295.407	4.348	0	40	CIAB	
CC[C@@H](NC(=O)Cc1ccc(C)cc1C)c1ccc(C)cc1	223634700	XIFQIJRJLDTPHO-LJQANCHMSA-N	295.426	4.422	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2ccccc2F)cc1C	224563087	MBNHKRXBKZATHC-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
COc1cc(C)c(C(=O)N(C)c2ccccc2)cc1C(C)C	225661655	NFRAUGPRVGDEAQ-UHFFFAOYSA-N	297.398	4.404	0	40	CIAB	
Fc1ccccc1-c1nc2cc(-n3cccc3)ccc2o1	226247062	SMGQHMATTIAMRA-UHFFFAOYSA-N	278.286	4.425	0	40	CIAB	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Nc1cccc(Cl)c1	254868515	VHKKREFCQLNRKR-UHIISALHSA-N	280.799	4.286	0	40	CIAB	
CC(C)(C)OC(=O)Nc1cccc2[nH]cc(C(F)F)c12	575629353	RUPBAUAEJRNNCD-UHFFFAOYSA-N	282.290	4.453	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(F)c(Cl)nc2Cl)cc1	384944	BTRUPOARDKFDQI-UHFFFAOYSA-N	299.132	4.088	0	40	CIAB	
Cc1cc(-c2ccccc2)cc(C)[n+]1Cc1ccccc1	1685135	NCNKQOTXTBHQCD-UHFFFAOYSA-N	274.387	4.306	0	40	CIAB	
O=C(CCc1cccc(F)c1)c1cc(F)cc(Cl)c1	2517352	QMLLJZNOOUCUIB-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
C[C@@H](Nc1nc2c(s1)CCCC2)c1ccccc1	3491386	AVTZTTSDLLXTJJ-LLVKDONJSA-N	258.390	4.195	0	40	CIAB	
CCCCOc1cccc(C(=O)Nc2ccc(OC)cc2)c1	4615242	CHDJZKHYZVHSRI-UHFFFAOYSA-N	299.370	4.126	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1ccccc1Cl	4666165	IQDHKBOTBNFASH-LLVKDONJSA-N	253.773	4.495	0	40	CIAB	
CC(=O)Nc1ccc(/C=C/c2nc3ccccc3s2)cc1	5130030	KTOKWQIYHADHPP-DHZHZOJOSA-N	294.379	4.425	0	40	CIAB	
Cc1cc(C)cc(OCc2cn3cc(Cl)ccc3n2)c1	5184870	VMKXJTPVGFWYLK-UHFFFAOYSA-N	286.762	4.184	0	40	CIAB	
C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1	6010727	UGSMQSQWLDVACQ-AWEZNQCLSA-N	291.350	4.246	0	40	CIAB	
Cc1ccc(C(C)C)c(Oc2ncnc3onc(C)c23)c1	6189905	HXAFDCWTVXSOCG-UHFFFAOYSA-N	283.331	4.150	0	40	CIAB	
Cc1ccc2oc(C(=O)Nc3cccc(Cl)c3)cc2n1	8793848	RFPWDCIZTYTMOX-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
CCSc1nc(-c2ccccc2)c(NC(=O)CC)s1	12442805	GJNUUABJBBLNJF-UHFFFAOYSA-N	292.429	4.271	0	40	CIAB	
c1ccc2c(c1)CC[C@H]2Nc1nc2ccccc2s1	12900224	AFILQNBCSWOXGE-CYBMUJFWSA-N	266.369	4.396	0	40	CIAB	
O=C(Nc1ccccc1)N[C@H]1CCSc2ccccc21	12985481	KRAOYZXSAFQOBT-AWEZNQCLSA-N	284.384	4.045	0	40	CIAB	
CCC[C@H](C(=O)c1ccccc1)c1cc(C)ccn1	13209034	FEVDUXFJXGLPRK-HNNXBMFYSA-N	253.345	4.157	0	40	CIAB	
CC(C)CCNC(=O)c1ccc(OCc2ccccc2)cc1	14184674	UZMZHTDSJVIVNY-UHFFFAOYSA-N	297.398	4.042	0	40	CIAB	
Cc1ccc(OCC[C@H]2CCCCN2)c(C(C)(C)C)c1	20221562	XUPKWVIKZGSDPG-OAHLLOKOSA-N	275.436	4.204	0	40	CIAB	
CCCCc1ccc(NC(=O)c2cccnc2OCC)cc1	68741049	NFOKHQYPWNDXLT-UHFFFAOYSA-N	298.386	4.075	0	40	CIAB	
CCCCN1CCCC[C@H]1c1ccc(OC(C)C)nc1	72211924	HFUQEFGUSGDLAN-INIZCTEOSA-N	276.424	4.196	0	40	CIAB	
Cc1cc(C)c(C(=O)c2ccc(F)c(F)c2)cc1C	86493998	KVFVZQKSJPOICR-UHFFFAOYSA-N	260.283	4.121	0	40	CIAB	
Cc1c(Cl)cccc1C(=O)c1ccc(F)cc1F	95916343	HRQURDFXJHFUJK-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Cc1cnc(CNc2cccc(Cl)c2NC(C)C)o1	96476040	GHTGCCRVUNNUDE-UHFFFAOYSA-N	279.771	4.069	0	40	CIAB	
Oc1ccc2oc3ccccc3c2c1Br	102300055	IJNAHWROJYGEGL-UHFFFAOYSA-N	263.090	4.054	0	40	CIAB	
Clc1ccc(-c2cc(-c3cccs3)[nH]n2)cc1	136763332	XWRYAFXYNRJBCL-UHFFFAOYSA-N	260.749	4.459	0	40	CIAB	
Nc1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1	196420883	VLQAOLSYORUGHK-UHFFFAOYSA-N	270.719	4.244	0	40	CIAB	
CC[C@H](NC(=O)Cc1ccc(F)cc1)c1ccc(C)cc1C	222616594	IYHUWVZEXRPKBW-SFHVURJKSA-N	299.389	4.253	0	40	CIAB	
Cc1cc(C)c([C@H](C)NC(=O)Cc2ccccc2F)cc1C	223504423	AUWVUHQLXAYTIZ-HNNXBMFYSA-N	299.389	4.171	0	40	CIAB	
CCCCn1c(C)c(CNC)c2cc(OC(C)C)ccc21	223759471	AREKDSIZMOXCTP-UHFFFAOYSA-N	288.435	4.256	0	40	CIAB	
CCCCN1CC=C(c2nc3cc(C)c(C)cc3o2)CC1	226250915	YHJJJGGDSFMICI-UHFFFAOYSA-N	284.403	4.334	0	40	CIAB	
O=C(COCc1ccccc1)c1cccc(Cl)c1Cl	390805621	ZWYGELLMXDELJL-UHFFFAOYSA-N	295.165	4.393	0	40	CIAB	
CSc1cccc(NC(=O)CCCc2ccccc2)c1	365351	QEQNAJSDCVTCHL-UHFFFAOYSA-N	285.412	4.370	0	40	CIAB	
CC(C)CCNc1ncnc2c1[nH]c1ccc(Cl)cc12	533948	YEVBOJWGTITPRR-UHFFFAOYSA-N	288.782	4.223	0	40	CIAB	
O=C(/C=C/c1ccco1)Nc1c(Cl)cccc1Cl	574544	RTAMXBUGLRQTTN-VOTSOKGWSA-N	282.126	4.238	0	40	CIAB	
Cc1ccc(C(=O)CCc2ccc(C)c(C)c2)cc1	2517630	HATVPCJIXUUWIW-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Cc1ccc(C(=O)CCc2cc(C)cc(C)c2)cc1	2517682	FYSJIDIFZQFXMR-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
CCOc1ccc(Oc2ccc(Cl)cc2N)cc1	3887663	WWIYDYKMHCBXHB-UHFFFAOYSA-N	263.724	4.113	0	40	CIAB	in-vitro
Cc1cc2cc(CNC(=O)c3cccc(Cl)c3)ccc2[nH]1	4138041	HKPHVWJDVQWQBE-UHFFFAOYSA-N	298.773	4.060	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)[C@@H]1[C@H]2C=CCCCC[C@@H]12	4664166	KTFMSXHNTBBWAF-RRFJBIMHSA-N	275.779	4.271	0	40	CIAB	
C/C=C/c1ccc(OCc2nc3ccccc3[nH]2)c(OC)c1	4802625	XFOXIFBOUSTTRJ-ZZXKWVIFSA-N	294.354	4.184	0	40	CIAB	
O=C(c1ccc(Cl)cc1)[C@H]1C[C@H]1c1ccccc1	5684704	SESAUKNQPZECGG-GJZGRUSLSA-N	256.732	4.326	0	40	CIAB	
Cc1cc2nc(NC(=O)C3CCCCC3)sc2cc1C	6203391	TWLQJQYZVITVGO-UHFFFAOYSA-N	288.416	4.432	0	40	CIAB	
C[C@@H](NC(=O)/C=C/c1ccco1)c1ccc2c(c1)CCCC2	8267397	RBAVIJHXZHGXEB-PLSXKVAHSA-N	295.382	4.049	0	40	CIAB	
CCCCC(=O)Nc1ccc(N2CCCC[C@@H]2C)cc1	9064411	TYPFFMNJFPMCEJ-AWEZNQCLSA-N	274.408	4.194	0	40	CIAB	
C[C@@H](SC1CCCC1)C(=O)c1c[nH]c2ccccc12	9613811	SJWPQLXXWDINRK-LLVKDONJSA-N	273.401	4.415	0	40	CIAB	
C[C@H](Oc1cccc2ccccc12)C(=O)N1CCCCCC1	13708978	BLXDHMFIRRSMFZ-HNNXBMFYSA-N	297.398	4.010	0	40	CIAB	
CCCCOc1ccccc1C(=O)Nc1ccc(C)cc1	14031995	DGEQGNLPFYFPBE-UHFFFAOYSA-N	283.371	4.426	0	40	CIAB	
Clc1ccccc1NCc1cccc2[nH]ccc12	15423571	JCVNZKDOOXMPGE-UHFFFAOYSA-N	256.736	4.433	0	40	CIAB	
CCSc1ccc(C(=O)Cc2ccccc2)cc1	15441706	JUWCXSPVVAAIBV-UHFFFAOYSA-N	256.370	4.224	0	40	CIAB	
Cn1nc(-c2ccc(F)cc2)cc1-c1ccc(F)cc1	16991775	YGYFQCSIJCCQSL-UHFFFAOYSA-N	270.282	4.032	0	40	CIAB	
Cc1ccc2scc(N3C[C@@H](C)C[C@@H](C)C3)c(=O)c2c1	17993485	HPYAFWHHIKVONF-BETUJISGSA-N	287.428	4.052	0	40	CIAB	
CC(C)C[C@H](NC(=O)c1ccsc1)c1ccccc1	24833203	SGGLEOQDQOZNNX-HNNXBMFYSA-N	273.401	4.265	0	40	CIAB	
CC(C)CSCC(=O)c1ccccc1Br	35182937	DTIGXEMYAZJBSZ-UHFFFAOYSA-N	287.222	4.021	0	40	CIAB	
CCOC(=O)c1c(CCCc2ccccc2)cccc1OC	35973509	FPABAKXPWOOHEF-UHFFFAOYSA-N	298.382	4.047	0	40	CIAB	
CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NC1CCCC1	44886026	HUCSRZGHEIIHLQ-GOSISDBHSA-N	297.398	4.056	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)CSc2ccccc2)c(C)c1	44901070	NQJHPOBCZYXVLC-HNNXBMFYSA-N	299.439	4.273	0	40	CIAB	
COc1ccc(NC(=O)Nc2cccc(F)c2C)c(C)c1	51355971	GFVQNRQMKBOBHK-UHFFFAOYSA-N	288.322	4.095	0	40	CIAB	
CC(C)C(=O)N(c1cccc(C(F)(F)F)c1)[C@H](C)C1CC1	60867609	IYZBOWOKNRHQAL-LLVKDONJSA-N	299.336	4.493	0	40	CIAB	
N[C@@H]1C[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1	70452975	KBQMGIIKQVQJOA-MWLCHTKSSA-N	268.143	4.068	0	40	CIAB	
CC[C@@H](O)c1cnc(SCc2ccccc2)cc1C	72223451	NYRXYCHHYMVPMD-OAHLLOKOSA-N	273.401	4.126	0	40	CIAB	
Nc1ccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)cc1	73634732	MSKZIUUOIKFWGJ-UHFFFAOYSA-N	278.142	4.119	0	40	CIAB	
Cc1noc2c1[C@H](c1ccsc1)C1=C(O)CCCC1=N2	102748392	DOAWCLPIKUSTOV-ZDUSSCGKSA-N	286.356	4.259	0	40	CIAB	
c1ccc(-c2nc3cc(CN4CCCC4)ccc3o2)cc1	216789290	RNYLTMRZNDGSFM-UHFFFAOYSA-N	278.355	4.091	0	40	CIAB	
COC(=O)CCCCC(=O)c1ccc(C)c2ccccc12	575358562	FEFDBXUFNHPHNX-UHFFFAOYSA-N	284.355	4.064	0	40	CIAB	
CCc1ccc(-c2cc(C(=O)Nc3ccccc3)no2)cc1	1523684872	TZAFKUZRRGDNLN-UHFFFAOYSA-N	292.338	4.156	0	40	CIAB	
CC(C)C[C@@H](N)C1(c2ccc(F)c(Cl)c2)CCC1	1772714883	CRNHQONDYATTCM-CQSZACIVSA-N	269.791	4.274	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2csc3c2CCCC3)c1	346941	KOUGTDIIQJWLGE-UHFFFAOYSA-N	285.412	4.496	0	40	CIAB	
CN1c2cccc3cccc(c23)NC12CCCCC2	1604221	TYFPYPFNZQUIGU-UHFFFAOYSA-N	252.361	4.362	0	40	CIAB	
CC(C)[C@H](N)CC(c1ccccc1)c1ccccc1	1848489	CUSQLKIZSSMRDM-GOSISDBHSA-N	253.389	4.192	0	40	CIAB	
CC[C@H]1CCCCN1C(=O)/C=C/c1ccc(Cl)cc1	2773938	IBDVNSRRCNVXAD-SHQCLWGWSA-N	277.795	4.144	0	40	CIAB	
CC[C@@H]1C[C@H](CC(=O)Nc2ccc(F)cc2)C1(C)C	3172148	JDQVMIUTDUYVDV-VXGBXAGGSA-N	263.356	4.227	0	40	CIAB	
O=C(Nc1cccc(-c2nc3ccccc3s2)c1)C1CC1	3893191	IUHWDCJPNCSHAP-UHFFFAOYSA-N	294.379	4.312	0	40	CIAB	
Cc1ccc2scc(N3C[C@H](C)C[C@@H](C)C3)c(=O)c2c1	4478870	HPYAFWHHIKVONF-CHWSQXEVSA-N	287.428	4.052	0	40	CIAB	
COc1ccc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc1	5697620	MXXBQQCOIOMQAX-UHFFFAOYSA-N	299.370	4.085	0	40	CIAB	
CC(C)(C(=O)Nc1ccc(Cl)cc1)c1ccccc1	7654404	KEZFHDRAHPEEMZ-UHFFFAOYSA-N	273.763	4.256	0	40	CIAB	
Cc1cc2cc(CNc3ccccc3C)c(=O)[nH]c2cc1C	12493362	GVSTZXSMGLXFBM-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=O)c2c(F)cccc2F)c1	13329604	BTZGYISWIOUZQL-GFCCVEGCSA-N	289.325	4.073	0	40	CIAB	
Nc1cc(C(F)(F)F)ccc1Oc1ccc(F)c(F)c1	14629538	HRJBTUZDDDBCJQ-UHFFFAOYSA-N	289.203	4.358	0	40	CIAB	
O=[P@]1(Oc2ccccc2Cl)NCc2ccccc2N1	16524867	MYRRLTGMVZUXAE-IBGZPJMESA-N	294.678	4.042	0	40	CIAB	
C[C@@H](NCc1cccnc1)c1ccc(Cl)cc1Cl	19917676	OJWXYTHTPRZVEZ-SNVBAGLBSA-N	281.186	4.239	0	40	CIAB	
Cc1cccc(CSCC(=O)N[C@H](C)c2ccccc2)c1	22913743	RFASEVAOTHFQPL-OAHLLOKOSA-N	299.439	4.106	0	40	CIAB	
CCN(C(=O)c1cc(-c2ccccc2)on1)c1ccccc1	27582318	ASOXCWFTNHPYQB-UHFFFAOYSA-N	292.338	4.008	0	40	CIAB	
Cc1ccc(-c2csc(-c3cccc(C(=O)O)c3)n2)cc1	32927811	ZMWOKONFALOMHQ-UHFFFAOYSA-N	295.363	4.484	0	40	CIAB	
C[C@H]1CCCN(Cc2cc3ccccc3nc2Cl)C1	37495065	AMPZPUAXEHMDGI-LBPRGKRZSA-N	274.795	4.120	0	40	CIAB	
O=C(Cc1ccccc1F)c1cccc(Br)c1	37531947	JXXUEEJATSJRCK-UHFFFAOYSA-N	293.135	4.014	0	40	CIAB	
O=C(C=C1CCCC1)Nc1ccccc1OC(F)(F)F	40156703	UWKRAQSCBMPTHW-UHFFFAOYSA-N	285.265	4.024	0	40	CIAB	
Clc1nc(Cc2ccc(Cl)c(Cl)c2)ns1	47218916	KKHIOJZFRCSDBG-UHFFFAOYSA-N	279.579	4.089	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)c1cccc(Cl)c1	55199124	JDPBOQQJDSWRFV-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
CC[C@@H](C)C(=O)Nc1ccc2c(ccn2CC(C)C)c1	58017674	OIJBNUHWHDRDOL-CYBMUJFWSA-N	272.392	4.282	0	40	CIAB	
CC(C)(C)OC(=O)N1CC=C(c2ccccc2Cl)CC1	59859863	NNGDEWCUQYKPDO-UHFFFAOYSA-N	293.794	4.364	0	40	CIAB	
Cc1ccc(F)c(NC(=S)Nc2cc(C)ccc2F)c1	65695613	YKQSPUJHZMZUCG-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
Cc1cc(C)c2c(NCc3ccccc3)noc2c1	72209026	AUPIOFIOSAFVIK-UHFFFAOYSA-N	252.317	4.057	0	40	CIAB	
Cc1cc([C@H](O)c2ccccc2)cnc1SC(C)(C)C	72222822	DGMSVTKMYHXLMC-OAHLLOKOSA-N	287.428	4.362	0	40	CIAB	
Cc1ccc(-c2ccc(C(=O)C(F)(F)F)cc2)cc1	95728878	ACBBEZXFHZAETC-UHFFFAOYSA-N	264.246	4.407	0	40	CIAB	
Cc1cccc(-c2nc(S)c(-c3ccccc3)[nH]2)c1	101410802	LAPGLYZDJKARCD-UHFFFAOYSA-N	266.369	4.341	0	40	CIAB	
C[C@@H](NCc1cncn1C)c1ccc(Cl)c2ccccc12	185141768	ZTBNLSWPRMUCHB-GFCCVEGCSA-N	299.805	4.078	0	40	CIAB	
CC(C)(C)C(=O)N[C@H](c1ccsc1)c1cccs1	390827490	YPELCYSBRRIDAN-GFCCVEGCSA-N	279.430	4.061	0	40	CIAB	
CC(C)c1ccc(NC(=O)C2SCSCS2)cc1	114483	NSCXXODZRHPRTI-UHFFFAOYSA-N	299.486	4.203	0	40	CIAB	
Cc1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1C	149031	GJNQAOQSUJCTCP-UHFFFAOYSA-N	298.367	4.272	0	40	CIAB	
Clc1cc(Cl)c2nc(-c3ccccc3)cn2c1	151727	BJEKCLKWCHNQII-UHFFFAOYSA-N	263.127	4.308	0	40	CIAB	
Cc1ccc(Cl)c(O[P@@](C)(=O)Nc2cccnc2)c1	203295	WEOZAMGSJWNANT-LJQANCHMSA-N	296.694	4.357	0	40	CIAB	
Cc1nc2ccc(NC(=O)N(C)c3ccccc3)cc2s1	983452	GDNBFODGAQTZCQ-UHFFFAOYSA-N	297.383	4.273	0	40	CIAB	
CC(C)(C)Sc1snnc1-c1ccccc1	1385711	XEAABCKLGDDXKJ-UHFFFAOYSA-N	250.392	4.096	0	40	CIAB	
Cc1cc(C)c(C(=O)c2cccc(Cl)c2)c(C)c1	1691203	HAFDRENBBRLLDI-UHFFFAOYSA-N	258.748	4.496	0	40	CIAB	
O=C(O)c1ccccc1Nc1ccccc1C(F)(F)F	2046924	ONKHJNFXJDEMNQ-UHFFFAOYSA-N	281.233	4.147	0	40	CIAB	in-vivo
O=C(Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1	3548322	ZAJRAJVHMWQKJI-UHFFFAOYSA-N	280.154	4.175	0	40	CIAB	
Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc21	5265691	OPOUVKFHTDLABN-UHFFFAOYSA-N	285.391	4.023	0	40	CIAB	
Cc1ccc(-c2nc(Cl)c3sccc3n2)cc1	5794956	GCCRMGFATBGECH-UHFFFAOYSA-N	260.749	4.320	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=O)C2CCCCC2)c1	13329600	UZRMNBLWDYKGBF-CQSZACIVSA-N	259.393	4.061	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)N1CC[C@H]2CCCC[C@H]2C1	16398951	OTTOQRULADCMRZ-OLZOCXBDSA-N	292.810	4.384	0	40	CIAB	
Clc1ccccc1CNCCCn1ccc2ccccc21	19230603	DFKIYQQMAAOQDU-UHFFFAOYSA-N	298.817	4.475	0	40	CIAB	
Cc1ccc(COc2ccc3ccccc3c2CO)cc1	20367382	BQQAFNQINQHVJG-UHFFFAOYSA-N	278.351	4.220	0	40	CIAB	
Cc1ccccc1-c1nc(Cl)nn1-c1ccc(F)cc1	22125833	NTUYDQXGGWZGFU-UHFFFAOYSA-N	287.725	4.035	0	40	CIAB	
Cc1cc(Oc2ncnc3ccsc23)ccc1Cl	24717062	FBTRHUSZMGRBSV-UHFFFAOYSA-N	276.748	4.445	0	40	CIAB	
Clc1ccc(Cl)c2c(Br)ccnc12	32099852	IUDIYVBYMWRXDM-UHFFFAOYSA-N	276.948	4.304	0	40	CIAB	in-vitro
O=C(/C=C/c1cc(Cl)cc(Cl)c1)Nc1ccccn1	32902574	RFQVORVGMAMJFC-SNAWJCMRSA-N	293.153	4.040	0	40	CIAB	
CCC[C@H](NC(=O)c1ccnc(Cl)c1)c1ccccc1	32903448	IMNRPYBGHBHERW-AWEZNQCLSA-N	288.778	4.006	0	40	CIAB	
Clc1ccc(O[C@H]2CCCNC2)c(-c2ccccc2)c1	42775486	OKHLNKDFRSVUBN-HNNXBMFYSA-N	287.790	4.138	0	40	CIAB	
COc1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1F	51354199	NIAOPWRHUGBZJE-UHFFFAOYSA-N	288.322	4.095	0	40	CIAB	
c1coc(CN(Cc2ccco2)c2nc3ccccc3o2)c1	51649995	YFAOZOUFSGXDBM-UHFFFAOYSA-N	294.310	4.221	0	40	CIAB	
CCC[C@H]1C(=O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	55421306	OWCTVXQJBQQGEI-CMKODMSKSA-N	293.410	4.448	0	40	CIAB	
CCC[C@H](C)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1	68740806	AWRPIPSREAASAU-AWEZNQCLSA-N	295.382	4.292	0	40	CIAB	
Cc1cc(CSCc2cccc(Cl)c2)no1	72277326	DOGNXOWFVGTQRO-UHFFFAOYSA-N	253.754	4.070	0	40	CIAB	
CCOC(=O)c1cc(-c2ccccc2)oc1C(F)(F)F	75892559	WCYGZXKPRGOTJY-UHFFFAOYSA-N	284.233	4.142	0	40	CIAB	
C[C@@H](Sc1ccncc1)c1ncc(C(C)(C)C)o1	95430775	VTOVVQARNFZWBZ-SNVBAGLBSA-N	262.378	4.220	0	40	CIAB	
CCOc1cccc([C@H]2C[C@H]2Nc2nc3ccccc3o2)c1	95463037	MQPWXJIQADSDST-GDBMZVCRSA-N	294.354	4.195	0	40	CIAB	
Fc1cc(N2CCc3ccccc32)ccc1Br	95915935	IPPDDGPGBWSOSR-UHFFFAOYSA-N	292.151	4.282	0	40	CIAB	
CCCCO[C@H](C)OCCCC(F)(F)C(F)(F)F	98210581	GHGUMHFLJSUIGC-VIFPVBQESA-N	278.261	4.144	0	40	CIAB	
CC1=CC(C)(C)Nc2cc(C)c(Br)cc21	199798568	XOXBDHLJZASORX-UHFFFAOYSA-N	266.182	4.365	0	40	CIAB	
NNc1nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2s1	226302941	UAWABHQIEPQUNV-UHFFFAOYSA-N	299.443	4.050	0	40	CIAB	
c1ccc(-c2nc(CN3C[C@@H]4CCC[C@H]4C3)cs2)cc1	536672151	BMOZIDKTNGCLFA-GJZGRUSLSA-N	284.428	4.042	0	40	CIAB	
COC(=O)c1cccc(C(=O)C[C@@H](C)CC(C)(C)C)c1	575362489	QOPWZRGWHGCVMH-GFCCVEGCSA-N	276.376	4.118	0	40	CIAB	
Nc1sc2c(c1C(=O)c1ccccc1Cl)CCCC2	414827	IHFJXEMFHHFGES-UHFFFAOYSA-N	291.803	4.094	0	40	CIAB	
CC(C)[C@@H](CCNCc1ccco1)[C@H]1CCOC(C)(C)C1	2107560	HNVRQBGJTGWGDS-DOTOQJQBSA-N	293.451	4.237	0	40	CIAB	biogenic
O=C(CCc1cccc(F)c1)c1ccc(Cl)cc1F	2517353	NHLBMNLVWXNJDI-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
CC(C)c1ccc(NC(=S)N2CCC[C@H](C)C2)cc1	3425655	OYQVOMOGKKLRNS-ZDUSSCGKSA-N	276.449	4.239	0	40	CIAB	
CCc1ccc2nc(NC(=O)[C@H]3CC=CCC3)sc2c1	6881246	DHVGXUJWRCMAAH-LBPRGKRZSA-N	286.400	4.154	0	40	CIAB	
C[C@@H]1CCCCN1C(=O)c1cc2c(F)cccc2s1	9596514	YNUGQEKFPOATMA-SNVBAGLBSA-N	277.364	4.055	0	40	CIAB	
CC[C@@H](C)NC(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1	13746345	YWYMWFKSDAGSCJ-OLZOCXBDSA-N	276.424	4.143	0	40	CIAB	
S=C(Nc1ccccc1)N1CCC[C@H]2CCCC[C@H]21	16243536	CPAXTERNTZGGAS-UKRRQHHQSA-N	274.433	4.038	0	40	CIAB	
ClC(Cl)(Cl)/C=C\c1cnc2ccccc2n1	17311589	UPAOWTAFCNXMEO-WAYWQWQTSA-N	273.550	4.013	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=O)N[C@H](C)c1ccccc1C	36398473	FJWUMUXCMCINBG-IYBDPMFKSA-N	296.414	4.425	0	40	CIAB	
CC1(C)Cc2cccc(Oc3nc4ccccc4o3)c2O1	40153370	MIHVYRIPGGGHRB-UHFFFAOYSA-N	281.311	4.334	0	40	CIAB	
Clc1ccccc1CNc1cccc(Br)n1	69017476	GDNOGEPCPDGJNE-UHFFFAOYSA-N	297.583	4.110	0	40	CIAB	
FC(F)(F)[C@H](Sc1nncn1C1CC1)c1ccccc1	69705710	JCOSOFLZUYMELB-LLVKDONJSA-N	299.321	4.009	0	40	CIAB	
Cc1nnc([C@@H](C)S[C@@H]2CCCc3ccccc32)o1	69870165	HGWWLFWIMBSYSZ-QMTHXVAHSA-N	274.389	4.250	0	40	CIAB	
Cc1ccc(OCc2ccc(Cl)cc2Cl)c(CO)c1	71409593	PFGWQXMJXNAWEI-UHFFFAOYSA-N	297.181	4.373	0	40	CIAB	
Cc1cccc(CO)c1OCc1ccc(Cl)c(Cl)c1	95095190	BMQYHKLRWGAMHS-UHFFFAOYSA-N	297.181	4.373	0	40	CIAB	
CC(C)(O)c1ccc(OCc2c(F)cccc2Cl)cc1	95454283	XFTFOYVJINWAAF-UHFFFAOYSA-N	294.753	4.286	0	40	CIAB	
COc1ccc2cc([C@H](C)N[C@H]3CCO[C@H](C)C3)ccc2c1	95459388	KAKZJSMFJAMEHX-GLJUWKHASA-N	299.414	4.067	0	40	CIAB	
Oc1ccc2nc(-c3ccc(NCCF)cc3)sc2c1	95933253	AMRCSPITBQTAKS-UHFFFAOYSA-N	288.347	4.050	0	40	CIAB	
CCOC(=O)c1cccc(OCc2ccccc2Cl)c1	96538903	XHHMFQBTDYWQHS-UHFFFAOYSA-N	290.746	4.096	0	40	CIAB	
CC[C@H](Oc1ccccc1)C(=O)N[C@@H](C)c1ccc(C)cc1	113968870	FLBXKEYRRKYSBQ-YJBOKZPZSA-N	297.398	4.030	0	40	CIAB	
C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1C(=O)C2	118925261	HYADZWANZVJZED-BNFNPCLUSA-N	288.431	4.167	0	40	CIAB	
c1ccc([C@@H]2CN(C[C@H]3CCOC3)CC23CCCCC3)cc1	247985755	ZGWSSYPZWUXYCD-MJGOQNOKSA-N	299.458	4.073	0	40	CIAB	
CCCCSc1nnc(C)n1-c1ccc(C)c(C)c1	409109167	YZLXTFAWSFLVPA-UHFFFAOYSA-N	275.421	4.085	0	40	CIAB	
COc1ccc2ccccc2c1C(=O)CC(C)(C)C	575358512	OHLXZHVYOZREFK-UHFFFAOYSA-N	256.345	4.467	0	40	CIAB	
CCCCCc1ccc(-c2cc(C(=O)OCC)no2)cc1	1857794095	MBZVYOFBARRXIT-UHFFFAOYSA-N	287.359	4.251	0	40	CIAB	
Cc1cc(C(=O)Nc2cccc(OC3CCCC3)c2)c(C)o1	60917	PCCAPHPYHPPUQZ-UHFFFAOYSA-N	299.370	4.470	0	40	CIAB	
Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4	95150	YVOWKUKCANOWJK-UHFFFAOYSA-N	282.339	4.343	0	40	CIAB	biogenic
Cc1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1	441869	NPBAWVMKCDFSNC-UHFFFAOYSA-N	284.746	4.289	0	40	CIAB	
FC(F)(F)c1nc2ccccc2n1CCc1ccccc1	572380	SHEHVQIKGLXMEN-UHFFFAOYSA-N	290.288	4.298	0	40	CIAB	
CC[C@@H](C(=O)N(CC)Cc1ccccc1)c1ccccc1	1456491	KBBOBKGEDRXWRE-GOSISDBHSA-N	281.399	4.229	0	40	CIAB	
CCCC[C@@H](CN1CCCCC1)C(=O)c1ccccc1	1687269	VTNMRUFCVUYBPZ-KRWDZBQOSA-N	273.420	4.162	0	40	CIAB	
Cc1cccc(NC(=S)N[C@@H]2CCC[C@H](C)[C@H]2C)c1	3259270	OIRQBLBRDAZGOC-GZBFAFLISA-N	276.449	4.106	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(Cl)cc2)cc1C	3549216	HOLYHGHWQQTBCW-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
Cc1ccc2c(c1)C(=O)C[C@H](c1ccccc1)S2	4726188	POQPCPSMQILWNK-MRXNPFEDSA-N	254.354	4.415	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2	5575824	AKVWAUMPLCGVTL-TUAOUCFPSA-N	293.794	4.113	0	40	CIAB	
Cc1ccc(C)c(CC(=O)Nc2cc(C)ccc2C)c1	10701183	PDZPMJJTCSIAQS-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
Cc1ccccc1OCCSc1nc2ccccc2n1C	11667494	PXQDTULTRYZOSB-UHFFFAOYSA-N	298.411	4.053	0	40	CIAB	
CCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1	12583418	UPXXGMIXVYIOBI-UHFFFAOYSA-N	292.285	4.008	0	40	CIAB	
Cc1sc(NC2CC2)nc1-c1cccc(Cl)c1	12980428	AOKMCTXLTWIUAC-UHFFFAOYSA-N	264.781	4.346	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1ccc2c(c1)CCC2	16637669	HYSUXKVGNWRWLU-ZDUSSCGKSA-N	259.393	4.330	0	40	CIAB	
CCN(Cc1ccc(OC)cc1)C1C2CC3CC(C2)CC1C3	16778755	BLAIMPYNLACHMP-UHFFFAOYSA-N	299.458	4.342	0	40	CIAB	
Cc1cc([C@H]2CCCCCN2C(=O)C2CCCCC2)no1	19119332	KWTIKNZUXMALGX-MRXNPFEDSA-N	290.407	4.007	0	40	CIAB	
Cc1ccc(C)c(CSc2nnc(NC3CC3)s2)c1	22174136	VTNRAQFAMVUOGV-UHFFFAOYSA-N	291.445	4.022	0	40	CIAB	
C[C@@H](Nc1ccc2[nH]ncc2c1)c1cc2ccccc2o1	36989493	YJUADFAJQXLSDX-LLVKDONJSA-N	277.327	4.482	0	40	CIAB	
CC(C)(C)OC(=O)N1CCC[C@@H]1/C=C/c1ccccc1	39001930	JFLBTLCVLDWTIG-AYJWMTRPSA-N	273.376	4.099	0	40	CIAB	
Cc1ccc(C)c([C@@H](O)c2ccc(Br)cc2)c1	42352020	CGQRHWITYLAOGB-HNNXBMFYSA-N	291.188	4.148	0	40	CIAB	
O=C(Cc1ccccc1)c1ccccc1OC(F)(F)F	55199135	WWFUFXUGSJRMBF-UHFFFAOYSA-N	280.245	4.011	0	40	CIAB	
Cc1ccc(C(=O)c2cc(F)ccc2F)cc1Cl	63021114	LRFUUAKGULEWRR-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CC(C)c1ccc(-c2cn([C@@H](C)c3nccs3)nn2)cc1	67974853	ZJJWUBAMLAXMCI-LBPRGKRZSA-N	298.415	4.134	0	40	CIAB	
Cc1cc(F)ccc1NC(=S)Nc1cc(F)ccc1C	71761216	SVZDJTFCKZUOES-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CC(C)CNc1ccc([C@@H]2CCCCN2CC(C)C)cn1	72213336	ZHHHXKJFTRZKNI-KRWDZBQOSA-N	289.467	4.333	0	40	CIAB	
O=Cc1cc(Br)c(-c2ccc(Cl)cc2)o1	85395516	DHBYGOBMCJEKKN-UHFFFAOYSA-N	285.524	4.175	0	40	CIAB	
Cc1cc([C@H](O)c2ccoc2)ccc1-c1ccccc1	95728631	DAGFDQRNGNGTLH-SFHVURJKSA-N	264.324	4.337	0	40	CIAB	
O=C(c1csc2ccccc12)C(Cl)(Cl)Cl	149537766	DIPBCEMXARQSGV-UHFFFAOYSA-N	279.575	4.454	0	40	CIAB	
O[C@@H](c1ccc(Oc2ccccc2)c(F)c1)C(F)(F)F	1857793192	DJUXNHXLECAJBF-ZDUSSCGKSA-N	286.224	4.214	0	40	CIAB	
Cc1cccc(N2[C@@H](C)C(=O)SC23CCCCC3)c1	42911	SDJWLZGSVGWNOL-ZDUSSCGKSA-N	275.417	4.124	0	40	CIAB	
Cc1ccc(C)c(NC(=S)Nc2ccccc2)c1	143518	FKSSQWMAVLCWBF-UHFFFAOYSA-N	256.374	4.112	0	40	CIAB	
O=C(CCCc1ccccc1)NCCC1=CCCCC1	365395	YEGACLKTWWCSJM-UHFFFAOYSA-N	271.404	4.016	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2ccccc2OC(F)F)c1	557752	MAGDDDGAIVXSPU-UHFFFAOYSA-N	291.297	4.157	0	40	CIAB	
CCCC(=O)Nc1ccc(O)c2c1[C@H]1CCCCC[C@@H]21	1634609	LWCHKQVAKNOFOB-NWDGAFQWSA-N	273.376	4.276	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccc(OC(F)F)cc2)c1C	3236872	GUVGZMBDJYXGNQ-UHFFFAOYSA-N	291.297	4.157	0	40	CIAB	
CCCOc1cccc(C(=O)Nc2cc(C)cc(C)c2)c1	4776837	JLYKUICZHPDGPK-UHFFFAOYSA-N	283.371	4.345	0	40	CIAB	
CC(C)(C)c1ccc(/C=C/C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1	4872841	KQKCRBKHPMTCFT-XMPGPQGRSA-N	297.442	4.302	0	40	CIAB	
CCc1sc(C(=O)Nc2ccc(C)cc2C)cc1C	5558595	SXIOSHZQYWMURM-UHFFFAOYSA-N	273.401	4.488	0	40	CIAB	
Cc1cccc(C(=S)NCc2ccccc2Cl)c1	9188184	GQUXIOBIEUAOEP-UHFFFAOYSA-N	275.804	4.114	0	40	CIAB	
c1ccc2c(c1)CC[C@@H]2Nc1nc2ccccc2s1	12900231	AFILQNBCSWOXGE-ZDUSSCGKSA-N	266.369	4.396	0	40	CIAB	
Cc1ccc(C)c(O[C@H](C)C(=O)Nc2cccc(C)c2C)c1	13710301	WAIIBQOTFDQBEY-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
Cc1ccc(NCc2ccc3[nH]ccc3c2)cc1C	15424241	AXKSGNMRXMUOHM-UHFFFAOYSA-N	250.345	4.397	0	40	CIAB	
CC(C)CN(CC(C)C)CN(CC(C)C)CC(C)C	19319192	RBXOVSOJLBCPQK-UHFFFAOYSA-N	270.505	4.172	0	40	CIAB	
CC(C)(C)[C@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)nc1	20341583	VZZCTHZHGLBWQT-QWHCGFSZSA-N	294.826	4.070	0	40	CIAB	
C[C@H](Oc1ccc(Cl)cc1)c1nc2ccccc2[nH]1	21658926	UETFPDCLMGMWFN-JTQLQIEISA-N	272.735	4.356	0	40	CIAB	
CCn1nc(C)cc1NC(=O)Nc1cccc2ccccc12	28579482	LRQSIAVOIDCQFX-UHFFFAOYSA-N	294.358	4.009	0	40	CIAB	
Cc1ccc([C@H](O)c2ccc(Cl)c(Cl)c2)s1	40242144	OJBNSDGUSMOPMX-GFCCVEGCSA-N	273.184	4.445	0	40	CIAB	
Cc1cccc(OCc2cccc(Br)c2)c1	70238182	DKUJQWFXVJDTTI-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	
Cc1cc(Cl)ncc1[C@@H]1CCCN1Cc1ccccc1	72217829	MGKLHUXJKVUUQR-INIZCTEOSA-N	286.806	4.381	0	40	CIAB	
c1ccc(Cn2c(-c3ccccc3)nc3cccnc32)cc1	76039466	HORGDGQTEKIFJL-UHFFFAOYSA-N	285.350	4.147	0	40	CIAB	
COc1ccc2nc(Cl)c(Cc3ccccc3)cc2c1	90548345	VKROLEQJNDAHLE-UHFFFAOYSA-N	283.758	4.488	0	40	CIAB	
CCCC[C@@H]1CCC[C@H]1NCc1noc2c1CCCC2	95941285	VRISOXIEIITXNR-UKRRQHHQSA-N	276.424	4.002	0	40	CIAB	
CC(C)CC(=O)c1cc(OC(F)(F)F)ccc1Cl	108000618	BODBILINANWMDL-UHFFFAOYSA-N	280.673	4.467	0	40	CIAB	
CCCC(=O)c1ccc(Br)cc1Cl	167742166	AYAOBIHUXCJXJQ-UHFFFAOYSA-N	261.546	4.085	0	40	CIAB	
Fc1cc(F)c(OC2CCCC2)c(Br)c1	308821187	YJKDWPAVHXIIEI-UHFFFAOYSA-N	277.108	4.049	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1ccc(F)c(OC)c1	575357607	OHZJGGVUIFUYLF-NSHDSACASA-N	252.329	4.233	0	40	CIAB	
O=C(c1c[nH]c2ccc(Cl)c(Cl)c12)C(F)(F)F	725239174	FEKQISYRGQZTPM-UHFFFAOYSA-N	282.048	4.220	0	40	CIAB	
CSc1nc(Cl)c2sc3ccccc3c2n1	1398812	QNUXEHZZAXOSCM-UHFFFAOYSA-N	266.778	4.220	0	40	CIAB	
FC(F)(F)c1ccc(-c2noc(-c3ccco3)n2)cc1	1432785	OQIPQYJDEQYOOO-UHFFFAOYSA-N	280.205	4.015	0	40	CIAB	
CCN(C(=S)c1ccccc1OC)c1cccc(C)c1	1601400	RWZPSSACJXQXEW-UHFFFAOYSA-N	285.412	4.206	0	40	CIAB	
CC(C)CCNC(=O)/C=C/c1c(Cl)cccc1Cl	2086636	HYSYBRVUTKNNIW-VOTSOKGWSA-N	286.202	4.169	0	40	CIAB	
COc1ccc(C)cc1NC(=O)C[C@@H](C)c1ccccc1	2640621	UCDNHGLWWFJODN-CQSZACIVSA-N	283.371	4.136	0	40	CIAB	
CC(C)C[C@@H]1C[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C	3995542	SAYNSLVBCCNEBK-XPKDYRNWSA-N	260.377	4.350	0	40	CIAB	biogenic
Cc1coc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)c1	5793348	YTBUEGBQSOGQTR-UHFFFAOYSA-N	287.702	4.155	0	40	CIAB	
COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1C	5815674	JDRNIBOQLZEZAB-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
CSc1ccccc1NC(=O)/C=C/c1ccc(F)cc1	6788436	VVGJSNVBMOOTKC-DHZHZOJOSA-N	287.359	4.200	0	40	CIAB	
C[C@@H]1CCCC[C@H]1Nc1ncnc2c1oc1ccccc12	7004895	WBIYLGCVRQRYJH-DGCLKSJQSA-N	281.359	4.367	0	40	CIAB	
CCSc1ccccc1C(=O)Nc1ccccc1C	7039444	UETNDPVGQTUPRG-UHFFFAOYSA-N	271.385	4.359	0	40	CIAB	
CC(=O)c1ccc(Oc2nc3ccccc3s2)cc1	8716894	KXSGEVYYSSDMEM-UHFFFAOYSA-N	269.325	4.291	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1C(=O)CSc1ccc(Cl)cc1	12587578	QACVDGGTRYMQGD-TXEJJXNPSA-N	297.851	4.222	0	40	CIAB	
Nc1ccc(OCCCc2ccccc2)c(C(F)(F)F)c1	14630176	YDMOUGSTYGOBDM-UHFFFAOYSA-N	295.304	4.299	0	40	CIAB	
Clc1ccc(CNCCCn2ccc3ccccc32)cc1	21508673	NZNIQHKCAWPUFN-UHFFFAOYSA-N	298.817	4.475	0	40	CIAB	
Nc1cccc(Nc2nc(-c3ccccc3)cs2)c1	26898555	MUNMQVLAUQOQES-UHFFFAOYSA-N	267.357	4.136	0	40	CIAB	
Clc1ccc(COCC[C@@H]2CCCCN2)c(Cl)c1	28522205	ZHJJBXFCPSAJFV-ZDUSSCGKSA-N	288.218	4.042	0	40	CIAB	
Sc1nc(-c2ccc(Cl)cc2Cl)cs1	30831856	MEZPROUSQPCUDM-UHFFFAOYSA-N	262.186	4.406	0	40	CIAB	
Cc1ccccc1COc1ccc2ccccc2c1CO	35630900	MLLLQGJCLSSPHS-UHFFFAOYSA-N	278.351	4.220	0	40	CIAB	
CCc1cc(C(F)(F)F)c2c(-c3ccccc3)noc2n1	36617456	COVISFMBZKAKMU-UHFFFAOYSA-N	292.260	4.471	0	40	CIAB	
Cc1cc(C)cc([C@H](O)c2ccc(Br)cc2)c1	37746016	LGRGJTKMUKMLOR-OAHLLOKOSA-N	291.188	4.148	0	40	CIAB	
CCSc1ccccc1NC(=O)c1cccs1	38753512	VBIUIKGISCPLBH-UHFFFAOYSA-N	263.387	4.112	0	40	CIAB	
CC[C@H](C)c1ccc(Cn2c(C=O)nc3ccccc32)cc1	41058258	NXSMHFVLCLWXIX-AWEZNQCLSA-N	292.382	4.411	0	40	CIAB	
CCc1ccccc1NC(=S)N(CC)c1ccccc1	59112061	MLRCSRJKNNHXIO-UHFFFAOYSA-N	284.428	4.472	0	40	CIAB	
CCCCN1CCCC[C@H]1c1ccc(Cl)nc1	72211468	NQMBOVPFONOINH-ZDUSSCGKSA-N	252.789	4.062	0	40	CIAB	
Cc1ccoc1C(=O)Nc1cccc(Oc2ccncc2)c1	78992707	JXOMKTRWWSJGKM-UHFFFAOYSA-N	294.310	4.028	0	40	CIAB	
c1ccc([C@@H](NCc2cncs2)C2CCCC2)cc1	95425761	IHANAHICWCRCJQ-MRXNPFEDSA-N	272.417	4.164	0	40	CIAB	
CC1(C(=O)OCc2coc(-c3cccs3)n2)CCCC1	95946889	UYZAKQIVSARVTC-UHFFFAOYSA-N	291.372	4.027	0	40	CIAB	
Cc1c(-c2nnc3sc(C(C)C)nn23)oc2ccccc12	96194434	WTLBFPWKPGRUON-UHFFFAOYSA-N	298.371	4.031	0	40	CIAB	
Cc1noc2c1[C@@H](c1ccsc1)C1=C(O)CCCC1=N2	102748390	DOAWCLPIKUSTOV-CYBMUJFWSA-N	286.356	4.259	0	40	CIAB	
Clc1ccccc1-c1csc(Br)n1	146612876	XDDFSGQCTAMHGZ-UHFFFAOYSA-N	274.570	4.226	0	40	CIAB	
CCC[C@H](C(=O)O)N1c2ccccc2[C@H](C)CC1(C)C	260619341	KBKFGTHARVACOM-IUODEOHRSA-N	275.392	4.032	0	40	CIAB	
COc1ccc2ccccc2c1C(=O)Cc1cccs1	575358653	XLJBEJPTJZOSQK-UHFFFAOYSA-N	282.364	4.335	0	40	CIAB	
Cc1ccc(OCC(=O)Oc2ccc3ccccc3c2)cc1	38474	BDJWCZRNBVOUEU-UHFFFAOYSA-N	292.334	4.133	0	40	CIAB	
O=C(Nc1ccccc1-c1ccccc1)c1ccco1	581792	BWCVFNVMFPVOTF-UHFFFAOYSA-N	263.296	4.199	0	40	CIAB	
CC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C	1709907	DSPAJONBGJJTAK-GPJPCPCISA-N	262.352	4.119	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1ccc(OCC)cc1	2181298	XQBOUMHWPBRVEZ-CYBMUJFWSA-N	263.381	4.240	0	40	CIAB	
O=C1[C@H]2CCC[C@@H]1[C@H](c1ccccc1)N[C@@H]2c1ccccc1	3886126	KNKOJSYQFMMPDA-SEXKYXSUSA-N	291.394	4.058	0	40	CIAB	
COc1ccc(CNCC2(c3ccccc3)CCCC2)cc1	4416160	QSNFULORGUFNHL-UHFFFAOYSA-N	295.426	4.297	0	40	CIAB	
Cc1ccc([S@](=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1	4529254	NQICGNSARVCSGJ-OYRIPWCXSA-N	294.460	4.495	0	40	CIAB	
CCOC(=O)NCCCc1ccc2oc3ccccc3c2c1	4914056	SIJFYGDCKLFPFX-UHFFFAOYSA-N	297.354	4.265	0	40	CIAB	
CC[C@@H](Nc1ccc(C)c(C)c1)C(=O)Nc1ccccc1	7460231	CKXGVDPCVTVVHX-QGZVFWFLSA-N	282.387	4.133	0	40	CIAB	
Nc1ccc(OC2CCCCCCC2)c(Cl)c1	8730338	AEWWTUXBYZQGAE-UHFFFAOYSA-N	253.773	4.414	0	40	CIAB	
Cc1ccc(-c2nnsc2-c2nc3ccccc3[nH]2)cc1	12657404	TVVKZGKFARLJKE-UHFFFAOYSA-N	292.367	4.057	0	40	CIAB	
C[C@@H](NC(=O)[C@H]1CCCc2ccccc21)c1cccs1	12825020	SRTYIPIFHCVWBT-DOMZBBRYSA-N	285.412	4.045	0	40	CIAB	
Cc1ccc2c(c1/C=C/C=C/C(=O)O)[C@@H](C)C[C@H](C)C2	13912195	GCHCATJQYLAKIS-HJYZQAAMSA-N	270.372	4.335	0	40	CIAB	
CCCOc1ccc(CNc2ccccc2C)cc1	21811691	KGOUXSSZJQKRRS-UHFFFAOYSA-N	255.361	4.396	0	40	CIAB	
CC(C)c1ccc(OCc2nc3ccccc3[nH]2)cc1	26474418	XNYNBWLUAVSUNX-UHFFFAOYSA-N	266.344	4.265	0	40	CIAB	
CC(C)CN(CC(C)C)C(=O)Cc1c(F)cccc1Cl	32564222	ODDYDILKRAGLCH-UHFFFAOYSA-N	299.817	4.162	0	40	CIAB	
CC[C@@H](C)C(=O)N[C@@H]1CCSc2ccc(Cl)cc21	36660206	MIPVJLMCZMLTQR-BXKDBHETSA-N	283.824	4.039	0	40	CIAB	
Cc1occc1C(=O)N(C1CC1)[C@@H]1CCCc2ccccc21	58713431	LMMBWKFBXJTRRT-GOSISDBHSA-N	295.382	4.270	0	40	CIAB	
CCCCO[C@H](C)c1ccc(Br)cc1	72210010	UMZZASRJSBWQLQ-SNVBAGLBSA-N	257.171	4.327	0	40	CIAB	
Cc1nc(Cl)ccc1[C@H]1CCCN1Cc1ccccc1	72217890	OESPCCGEVKNVNS-MRXNPFEDSA-N	286.806	4.381	0	40	CIAB	
COc1cc(C)c([C@@H]2CCCCN2Cc2ccccc2)cn1	72218042	SCVJYUKNNFNYAM-SFHVURJKSA-N	296.414	4.126	0	40	CIAB	
C[C@H]1CCCN(C(=O)c2cc(-c3cccs3)cs2)C1	72243220	OLTAYMJRKXMKPN-NSHDSACASA-N	291.441	4.349	0	40	CIAB	
CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)C1CCCC1	72277193	GZDWJZOCIMEHGO-ROUUACIJSA-N	285.431	4.361	0	40	CIAB	
CC(C)[C@@H]1CCCCN1C(=O)Nc1cc(F)cc(F)c1	95967417	VVHIAZWCIGPLJL-AWEZNQCLSA-N	282.334	4.007	0	40	CIAB	
CC(C)(C)CC(=O)N1CCC[C@H]1/C=C/c1ccccc1	96002274	PAVFJQRFOHSBCU-PCUGXKRQSA-N	271.404	4.127	0	40	CIAB	
c1ccc(C2=NN(c3ccccc3)[C@H]3[C@@H]4CC[C@H](C4)[C@@H]23)cc1	103076464	WESSKLLMYOYFPY-HBXLWWENSA-N	288.394	4.326	0	40	CIAB	
O=C1Nc2ccccc2S/C1=C\c1c[nH]c2ccccc12	136927304	KVNOXPZGWVUSNN-SXGWCWSVSA-N	292.363	4.253	0	40	CIAB	
Fc1cccc(-c2nc3ccc(-n4cccc4)cc3o2)c1	216741858	AMNVDTZLCCWAMO-UHFFFAOYSA-N	278.286	4.425	0	40	CIAB	
CC(C)[C@H](C)NC(=O)CC(c1ccccc1)c1ccccc1	225212294	NANLXEWWCYFHDH-INIZCTEOSA-N	295.426	4.369	0	40	CIAB	
FC(F)(F)c1ccc(Cn2cnc3ccccc32)cc1	367951	UPIKZRIJJHSQMO-UHFFFAOYSA-N	276.261	4.103	0	40	CIAB	
C(=C(c1ccccc1)c1ccccc1)[C@@H]1CN2CCC1CC2	1250501	CBSIZSOUIQPMJQ-HXUWFJFHSA-N	289.422	4.460	0	40	CIAB	
CCOc1cnc(-c2c(Cl)cccc2Cl)o1	1404505	DJMGPNWEKMJSQG-UHFFFAOYSA-N	258.104	4.047	0	40	CIAB	
CCCCSCCOC(=O)Nc1ccc(Cl)cc1	1737279	DIQNSHNWFCQEQX-UHFFFAOYSA-N	287.812	4.422	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)N1[C@H](C)CCC[C@H]1C	1741541	AGHBEVSKLNWAAH-VXGBXAGGSA-N	280.799	4.443	0	40	CIAB	
O=C(OCc1ccc(Cl)cc1)c1ccccc1Cl	1960512	MVOOCUOVLZEZHT-UHFFFAOYSA-N	281.138	4.350	0	40	CIAB	
O=C(NCc1ccc(F)cc1)c1ccc(Cl)cc1Cl	3093741	DQSUIYKYHHPTJY-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
C[P@@](=O)(Nc1ccccc1)C(Cl)(Cl)Cl	3176936	CZTMEVMAYMPTGN-AWEZNQCLSA-N	272.499	4.334	0	40	CIAB	
O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)N1CCCCC1	3178407	KMDBNLQXQPGUKN-PKNBQFBNSA-N	299.345	4.111	0	40	CIAB	
O=C(CSC1CCCC1)c1cc2ccccc2o1	3264721	ZBYQZVIUWFIILE-UHFFFAOYSA-N	260.358	4.291	0	40	CIAB	
CC(C)c1ccccc1NC(=O)NC1CCCCC1	5977381	VRMBKFDTESEPCG-UHFFFAOYSA-N	260.381	4.264	0	40	CIAB	
S=C(Nc1cccnc1)Nc1ccc(Cl)cc1Cl	6269260	QGVCAXSIJSLNDE-UHFFFAOYSA-N	298.198	4.197	0	40	CIAB	
N#C/C(=C1\C(=O)Nc2ccccc21)c1cccc2ccccc12	6496554	QCIWDXZXFMRXHN-HTXNQAPBSA-N	296.329	4.226	0	40	CIAB	
CCCOc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1	15588728	JWSHIESUXHBDRF-UHFFFAOYSA-N	291.297	4.006	0	40	CIAB	
Cc1cc([C@@H]2CCCCCN2C(=O)C2CCCCC2)no1	19119328	KWTIKNZUXMALGX-INIZCTEOSA-N	290.407	4.007	0	40	CIAB	
C[C@@H]1CCc2ccccc2N1Cc1nc2ccccc2o1	24337200	HPDVINNJZJQHBE-CYBMUJFWSA-N	278.355	4.169	0	40	CIAB	
Cc1cc(CSc2nc(C3CC3)nc3ccccc23)on1	24836559	ZOPCWKCKJLTFOQ-UHFFFAOYSA-N	297.383	4.096	0	40	CIAB	
CCc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)s2)o1	32824760	OSKWKZXJRXAHPV-QMMMGPOBSA-N	283.780	4.048	0	40	CIAB	
CCOP(=O)(CCCCCCN=[N+]=[N-])OCC	34523687	JVNJXXYBBFQGSC-UHFFFAOYSA-N	263.278	4.123	0	40	CIAB	
CC[C@@H](NC(=O)[C@@H](C)Oc1ccc(C)cc1)c1ccccc1	36562671	MZCCJLGDNFLGJY-CRAIPNDOSA-N	297.398	4.030	0	40	CIAB	
CC(C)CCCNCc1ccc(CSC(F)F)o1	37996837	FXEXYVLBKGQFDM-UHFFFAOYSA-N	277.380	4.261	0	40	CIAB	
Cc1ccc(CCC(=O)c2cc(C)cc(C)c2)cc1	43212047	KFFXBJQIRHTABM-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Fc1ccc(-c2ccc(S)nc2C(F)(F)F)cc1	47204714	FOTXYACQDSVEAK-UHFFFAOYSA-N	273.254	4.195	0	40	CIAB	
Cc1cc(Nc2cccc(F)c2)nc(-c2ccccc2)n1	58158983	QFDCRSOMDVOYKL-UHFFFAOYSA-N	279.318	4.335	0	40	CIAB	
COc1cc(C)c([C@H]2CCCCN2Cc2ccccc2)cn1	72218043	SCVJYUKNNFNYAM-GOSISDBHSA-N	296.414	4.126	0	40	CIAB	
COc1cc(/C=C/c2cccc(C(C)=O)c2)cc(OC)c1	79107603	GELYZNRTVZTVQU-BQYQJAHWSA-N	282.339	4.077	0	40	CIAB	
Cc1ccsc1-c1cccc(NCc2nccn2C)c1	95429016	SPSDXQABLWLMDB-UHFFFAOYSA-N	283.400	4.069	0	40	CIAB	
O=C(c1cccc(OC(F)(F)C(F)F)c1)C1CCCC1	95740210	XLXGXTXCXIWBAK-UHFFFAOYSA-N	290.256	4.296	0	40	CIAB	
Cc1c(F)cccc1NC(=O)c1cccc2c1CCCC2	96171165	JGMYWONUOTXQGV-UHFFFAOYSA-N	283.346	4.265	0	40	CIAB	
CC(C)c1nc([C@H](C)Nc2nc(C3CC3)ns2)cs1	96459001	BLRNCDNDNZCWPV-QMMMGPOBSA-N	294.449	4.169	0	40	CIAB	
O=C(Nc1ccccc1)O[C@@H]1C[C@@H]2C[C@@H]1[C@H]1CCC[C@H]21	100132112	BSSGYMIQTPTXKN-PJGLDBICSA-N	271.360	4.060	0	40	CIAB	
Cc1ccc(C(=O)NCc2cccc3ccccc23)cc1C	222894809	IZOOUUFWZFPVGQ-UHFFFAOYSA-N	289.378	4.387	0	40	CIAB	
COc1cccc(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c1	223395825	VVEUWHSSEXTJAM-HNNXBMFYSA-N	297.398	4.111	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=O)Cc1cccc(Cl)c1	224446457	RVYPABQSKLLRAD-ZDUSSCGKSA-N	287.790	4.068	0	40	CIAB	
CCCO[C@](C)(CCC)C(=O)Nc1ccc(OCC)cc1	225737342	GHRLMXPKQVXVEE-QGZVFWFLSA-N	293.407	4.009	0	40	CIAB	
Cc1cccc(NC(=S)NC2(C3CC3)CCCC2)c1	225840856	VGOXFULTGUPKSZ-UHFFFAOYSA-N	274.433	4.004	0	40	CIAB	
CC[C@H]1CCCCN1c1cc(N)cc(C(F)(F)F)c1	228922038	ZGQUFFQWWHEUMQ-LBPRGKRZSA-N	272.314	4.057	0	40	CIAB	
C[C@]12CCC3=C(CC[C@]4(C)CC(=O)CC[C@H]34)[C@H]1CCC2=O	253591037	NIKIBLCPJVVZHP-RWQQGDIJSA-N	286.415	4.232	0	40	CIAB	
O=C(Sc1nc2cc3ccccc3cc2[nH]1)c1ccco1	409392554	QOWZNEXPQBDVAN-UHFFFAOYSA-N	294.335	4.242	0	40	CIAB	
CCSc1ncc2c(n1)-c1cc(C)ccc1SC2	1403613	GTSAUKNOZLVAJT-UHFFFAOYSA-N	274.414	4.170	0	40	CIAB	
CCc1ccc(C(=O)Nc2cnc3ccccc3c2)cc1	1508674	IMULYQMAGALNJF-UHFFFAOYSA-N	276.339	4.050	0	40	CIAB	
CCN(CC)CCN(c1ccccc1)c1ccccc1	2016966	BKNNWEPTYFMOKH-UHFFFAOYSA-N	268.404	4.167	0	40	CIAB	
COc1cccc(CCC(=O)c2ccccc2Cl)c1	2516520	VZLPOJHKFSFSKN-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
Cc1cc(C)cc(C(=O)CCc2ccc(F)cc2)c1	2517393	WIKVQROEDJKGAI-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c(C)c1	3181584	XWPASYKPQDUHKR-CVEARBPZSA-N	265.356	4.046	0	40	CIAB	
CC(C)(C)c1ccc(OCCCNCc2ccco2)cc1	3247061	HPZAXWWZXCLVGL-UHFFFAOYSA-N	287.403	4.136	0	40	CIAB	
CC(C)(C)c1ccc(C(=S)NC2CCCC2)cc1	3418886	AYYBBUUOFKPOBS-UHFFFAOYSA-N	261.434	4.192	0	40	CIAB	
CC(C)(C)c1ccc(Cn2ncc3ccccc32)cc1	6743471	CTRUMDUJLXHYHF-UHFFFAOYSA-N	264.372	4.382	0	40	CIAB	
Clc1ccccc1Cc1nnc(-c2cccs2)o1	6822987	MYFSYYIGNJFOJJ-UHFFFAOYSA-N	276.748	4.042	0	40	CIAB	
O=C(Nc1cccc2ncccc12)c1cc2c(s1)CCC2	9218497	JOMHNNDBFYIKQR-UHFFFAOYSA-N	294.379	4.037	0	40	CIAB	
Clc1ccc(COc2cccc(CNC3CC3)c2)cc1	16399534	WAFWLTJHLKMYML-UHFFFAOYSA-N	287.790	4.171	0	40	CIAB	
O=C(CNc1ccccc1)Nc1ccc(Cl)cc1Cl	19774259	MDPHSYSHRCDEOV-UHFFFAOYSA-N	295.169	4.044	0	40	CIAB	
C[C@H]1C[C@@H](C)CN(C(=O)c2occc2-c2ccccc2)C1	22896718	KNGWFWVIRHVBCH-OKILXGFUSA-N	283.371	4.065	0	40	CIAB	
O=C(CCc1ccco1)Nc1ccc(Cl)cc1Cl	24021518	JSIFZAOBYRKMAS-UHFFFAOYSA-N	284.142	4.158	0	40	CIAB	
CCSc1ccccc1C(=O)NCc1cccc(C)c1	26025043	LGGGMGBPALFDTD-UHFFFAOYSA-N	285.412	4.037	0	40	CIAB	
CN(Cc1nc2ccccc2o1)[C@@H]1CCCc2ccccc21	27906188	VSUDADHOABRCQT-QGZVFWFLSA-N	292.382	4.337	0	40	CIAB	
C[C@H](NC(=O)[C@H]1CC=CCC1)c1ccc(C(F)(F)F)cc1	30116772	BYMQFQRRTNYPOA-AAEUAGOBSA-N	297.320	4.239	0	40	CIAB	
CC(C)[C@@H](NC(=O)c1c[nH]c2ccccc12)c1ccccc1	32744946	NUIGCOLXKNPDOA-GOSISDBHSA-N	292.382	4.295	0	40	CIAB	
O=C(O)c1ccc(C2CCCCC2)c(Br)c1	39951903	LUKSCSAUDYSDPM-UHFFFAOYSA-N	283.165	4.195	0	40	CIAB	
Cc1cccc(CNC(=S)Nc2cc(C)cc(C)c2)c1	44385848	OOODZZSBOBUTOL-UHFFFAOYSA-N	284.428	4.098	0	40	CIAB	
Cc1cccc([C@@H](O)c2cccc(Br)c2)c1C	53328974	CGUHZWBVWDKWLO-HNNXBMFYSA-N	291.188	4.148	0	40	CIAB	
C[C@H]1CCCC[C@H]1OCCSc1ncc2ccccn12	59124119	HYSNQGFAPUPNFC-DZGCQCFKSA-N	290.432	4.022	0	40	CIAB	
CCc1ccc(CC(=O)Nc2c(C)cc(C)cc2C)cc1	128184476	SVEQWTPMGLRNSZ-UHFFFAOYSA-N	281.399	4.355	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1cc(OC)cc(OC)c1	168609078	CRISTBOUNLLXBV-GFCCVEGCSA-N	264.365	4.103	0	40	CIAB	
CC[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccccc1	225629927	BBFAQSBWXHSKJC-IBGZPJMESA-N	293.410	4.447	0	40	CIAB	
CC(C)N(C(=O)c1ccc2sc(Cl)nc2c1)C(C)C	225977874	OSRMJRFUJYXKQO-UHFFFAOYSA-N	296.823	4.209	0	40	CIAB	
CCNc1ccc(N2CCCC[C@H]2C)c(Br)c1	226285084	FDJKYXGXSDWFIW-LLVKDONJSA-N	297.240	4.260	0	40	CIAB	
CCCCC(=O)c1ccccc1OC(F)(F)C(F)F	575243104	ZSXHANQNMLMQNN-UHFFFAOYSA-N	278.245	4.296	0	40	CIAB	
CC[C@H](C(=O)c1cccc(F)c1OC)c1ccccc1	575358988	LGYKAYXJLXVDKZ-ZDUSSCGKSA-N	272.319	4.211	0	40	CIAB	
Cc1nc(-c2ccccc2)c(C(=O)Nc2ccccc2)s1	137117	SIKVYAIFKVFENX-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
COc1ccc(NC(=O)C[C@H](C)Cc2ccc(C)cc2)cc1	249113	ACUXTSQUIJIOTK-OAHLLOKOSA-N	297.398	4.211	0	40	CIAB	
CC(C)(C)OP(=O)(OC(C)(C)C)c1ccccc1	1571700	AYAIDYZUWPITCK-UHFFFAOYSA-N	270.309	4.135	0	40	CIAB	
Cc1ccccc1[C@@H]1OC(=O)c2ccc3ccccc3c21	1618283	XXPUUWFQVADCRG-SFHVURJKSA-N	274.319	4.408	0	40	CIAB	
Cc1ccc2c(c1)cc(C(=O)NCCC1=CCCCC1)n2C	4749274	SGUJABOGZWMBHT-UHFFFAOYSA-N	296.414	4.107	0	40	CIAB	
Cc1nc(-c2ccc(NC(=O)C[C@@H]3C=CCC3)cc2)cs1	7438251	GPIGMPZVWIAEEN-CYBMUJFWSA-N	298.411	4.413	0	40	CIAB	
C/C=C\C(=O)O[C@H]1CCCC[C@@H]1C1CCCCC1	8652252	HHIRENLWAMNJJS-QUMZQIQOSA-N	250.382	4.245	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2ccc(F)cc2Cl)o1	8883527	SUEZSHQYTPKNPC-FNORWQNLSA-N	279.698	4.032	0	40	CIAB	
CCc1ccc(CC(=O)Nc2ccc(Cl)cc2)cc1	10701376	WMXGNTXLUJDBIE-UHFFFAOYSA-N	273.763	4.084	0	40	CIAB	
Clc1ccc([C@@H]2SCc3nc4ccccc4n32)cc1	12942518	IKOAISDPONXJQG-HNNXBMFYSA-N	286.787	4.483	0	40	CIAB	
CC(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1	14257965	FUEQHBDILWRXDJ-UHFFFAOYSA-N	280.327	4.070	0	40	CIAB	
CCOc1ccc(NC(=O)/C=C/Sc2ccccc2)cc1	15577125	KVQOKBRRYXBKAE-OUKQBFOZSA-N	299.395	4.330	0	40	CIAB	
CCCCN(C(=S)NCc1ccccc1)c1ccccc1	16638785	SSMAPUDSOYPFAQ-UHFFFAOYSA-N	298.455	4.368	0	40	CIAB	
CSc1ccc([C@@H](C)NC(=O)Cc2ccccc2C)cc1	27160963	APIMRCMSMPWIOM-CQSZACIVSA-N	299.439	4.137	0	40	CIAB	
CCOC(=O)c1oc2cc(OC)ccc2c1-c1ccccc1	34469592	LXPUYUAHXNTMBQ-UHFFFAOYSA-N	296.322	4.285	0	40	CIAB	
CCn1ccc2cc(NC(=O)Nc3ncccc3C)ccc21	58023003	WJVXZWHHMZVGHP-UHFFFAOYSA-N	294.358	4.009	0	40	CIAB	
Cc1nc2ccc(NC(=O)c3sccc3C3CC3)cc2o1	67145074	XNXZIRWVSQBQBK-UHFFFAOYSA-N	298.367	4.327	0	40	CIAB	
Cc1cccc(NC(=O)c2cccc(Cl)c2)c1F	80053742	SNMDLAMSSYTCNC-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CC(C)c1cccc(N(C)Cc2nnc(C3CCC3)o2)c1	84625244	XPNSIADBMLYEQJ-UHFFFAOYSA-N	285.391	4.097	0	40	CIAB	
CCOC(=O)CCCCOc1cc(Cl)ccc1Cl	95738571	GNRACXWQYOBOAW-UHFFFAOYSA-N	291.174	4.106	0	40	CIAB	
CCOC(=O)c1ccc(-c2ccccc2F)nc1C(F)F	96529302	ONJMJDOTEYEFIV-UHFFFAOYSA-N	295.260	4.002	0	40	CIAB	
Cc1ccccc1Cn1c(C)cc(CNCC(C)C)c1C	223662291	CROZUVDHFDBRJS-UHFFFAOYSA-N	284.447	4.207	0	40	CIAB	
CCC1(NC(=S)Nc2ccc(Cl)cc2)CCCC1	225845188	HWCVYUPLXGHFLG-UHFFFAOYSA-N	282.840	4.349	0	40	CIAB	
O=C(/C=C/c1ccc(F)cc1)Nc1cccc2ncccc12	443022	WGNUQFWCRZXKKU-DHZHZOJOSA-N	292.313	4.026	0	40	CIAB	
Fc1ccc(CNCc2cccc3ccccc23)cc1	576387	PPYMONOEIGWYBZ-UHFFFAOYSA-N	265.331	4.269	0	40	CIAB	
Cc1ccc2nc(-c3ccccc3F)nc(Cl)c2c1	2527426	DOIURJRDMJCUSB-UHFFFAOYSA-N	272.710	4.398	0	40	CIAB	
Cc1cccc(O[C@H](C)C(=O)Nc2cccc(C)c2C)c1	3524075	FGKSSVDMJZHZQY-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1ccc2ccccc2n1	3553917	MOXLLHTWYIPVGY-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
FC(F)(F)c1cc(-c2cccs2)nc(-n2cccc2)n1	4088771	PSUKHRGFJYPZTL-UHFFFAOYSA-N	295.289	4.015	0	40	CIAB	
CCc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1	5471095	LKCCGQXFCZFUDX-CYBMUJFWSA-N	268.360	4.132	0	40	CIAB	
CC(C)CCN1C(=O)c2ccccc2[C@H]1Nc1ccccc1	6245501	CCLHZWNOXNKSMU-SFHVURJKSA-N	294.398	4.299	0	40	CIAB	
Cc1ccc(C(=O)NCCCSc2ccccc2)c(C)c1	14180623	HPHQRZHQCWKIGW-UHFFFAOYSA-N	299.439	4.216	0	40	CIAB	
COc1cc(C)ccc1Oc1ccc(N)cc1Cl	14630089	SGYDCYUSGPJQLN-UHFFFAOYSA-N	263.724	4.032	0	40	CIAB	
Cc1ccc(C)c(NC(=O)NCCC2=CCCCC2)c1	40095040	PCZDFQSVZMXAPP-UHFFFAOYSA-N	272.392	4.315	0	40	CIAB	
c1cc(-c2n[nH]c(C3CCCCC3)n2)c2cccnc2c1	61415598	VUQNGQDVDPAIDW-UHFFFAOYSA-N	278.359	4.068	0	40	CIAB	
Cc1cc2c(cc1Cl)C(=O)[C@H](c1ccccc1)CO2	72408186	XQJPEEYCEKLSMZ-ZDUSSCGKSA-N	272.731	4.007	0	40	CIAB	
O=C(CCc1ccccc1)N1CCC2(CCCCCC2)C1	75105937	UBLIUUOWWKPYAO-UHFFFAOYSA-N	285.431	4.192	0	40	CIAB	
Cc1cc(C(=O)C(F)(F)C(F)(F)F)ccc1Cl	95916548	TVPAVSZYVAYKCJ-UHFFFAOYSA-N	272.600	4.029	0	40	CIAB	
Cc1ccccc1Cn1c(C)c(C(=O)O)c2ccccc21	216946514	SHBFVKPWPRLXGW-UHFFFAOYSA-N	279.339	4.005	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(Cl)cc1F)c1ccccc1	223428489	RRXPTIPHOFUKHY-OAHLLOKOSA-N	291.753	4.360	0	40	CIAB	
COc1ccc(C(=O)N[C@@H](C)c2cc(C)ccc2C)cc1C	224894592	YSYWCXMQMDIZRB-HNNXBMFYSA-N	297.398	4.111	0	40	CIAB	
FC(F)(F)[C@H](Cc1ccccc1)OCc1ccccc1	165411	MGLKRANNJCKOGD-HNNXBMFYSA-N	280.289	4.377	0	40	CIAB	
O=C(Cc1ccccc1)Nc1cc(Cl)ccc1Cl	335631	NQHRLNSTIVTTRF-UHFFFAOYSA-N	280.154	4.175	0	40	CIAB	
CCN(CC)C[C@H](O)c1cc2c(c3ccccc13)CCCC2	1666854	SXDWPFDXGXVGEQ-FQEVSTJZSA-N	297.442	4.094	0	40	CIAB	
CCCCOP(N1CCCCC1)N1CCCCC1	1737410	OHZKJNVBDIIYLA-UHFFFAOYSA-N	272.373	4.002	0	40	CIAB	
CCCCCCC(=O)Nc1cc(OC)c(Cl)cc1OC	2187686	KWFZAKHJRUZTPB-UHFFFAOYSA-N	299.798	4.266	0	40	CIAB	
CCCCCCOC(=O)c1ccc(NC(=O)CCC)cc1	2187687	XFCKPEWBUDAYEE-UHFFFAOYSA-N	291.391	4.162	0	40	CIAB	
C[C@H](C=C(c1ccccc1)c1ccccc1)N(C)C	6036065	QZWMYBWMOFESDA-OAHLLOKOSA-N	251.373	4.068	0	40	CIAB	in-vitro
O=C(NCC(F)(F)F)c1ccc(C2CCCCC2)cc1	7784867	KPYXGRLEWLQTMR-UHFFFAOYSA-N	285.309	4.026	0	40	CIAB	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)NC1CCCCC1	13688980	AZPPBQNDMCHISF-CQSZACIVSA-N	297.398	4.056	0	40	CIAB	
Cc1ccccc1C(=O)NCC1(c2cccs2)CCCC1	13803051	WWTDWEUUUPHFDG-UHFFFAOYSA-N	299.439	4.298	0	40	CIAB	
Cc1ccc(NC(=O)CCCc2cccs2)c(F)c1	15596025	WPBBSFLTJIVZRR-UHFFFAOYSA-N	277.364	4.157	0	40	CIAB	
O=C(c1cc2ccccc2s1)N1CCCc2ccccc21	18114017	OADIBHFUKHMTPL-UHFFFAOYSA-N	293.391	4.494	0	40	CIAB	
Fc1ccccc1-c1n[nH]c(Nc2ccc(Cl)cc2)n1	20411701	XAKCLQPZCPUFRB-UHFFFAOYSA-N	288.713	4.008	0	40	CIAB	
CC(C)(C)c1ccc(OCC2CCNCC2)c(Cl)c1	42775368	KPWLYJAVWGHYNL-UHFFFAOYSA-N	281.827	4.016	0	40	CIAB	
Cc1ccc([C@H]2CC(=O)[C@H](C)[C@H](c3ccc(C)cc3)N2)cc1	57218379	CIIGQBBCLUPVRT-QKYXUNIQSA-N	293.410	4.284	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(C)cc2F)c(F)c1	71326090	XVOZMRLSBKIVIY-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
O=Cc1cc2ccccc2nc1Sc1ccccc1	89261572	PVUFOUOLULOGPH-UHFFFAOYSA-N	265.337	4.199	0	40	CIAB	
CC(C)CC(=O)c1ccc(OCc2ccccc2)cc1	196650069	JGVQYQDOTHVKKX-UHFFFAOYSA-N	268.356	4.494	0	40	CIAB	
Cc1cccc(CSCC(=O)NC(C(C)C)C(C)C)c1	222735948	ZQHGGJRXLWASJA-UHFFFAOYSA-N	293.476	4.025	0	40	CIAB	
Cc1ccccc1[C@H](NC(=O)C1CCCC1)c1ccccc1	224183516	RBROGBHOQZWFPN-LJQANCHMSA-N	293.410	4.391	0	40	CIAB	
CCC[C@H](C)C(=O)c1ccc(OC(F)(F)F)cc1	226302934	LWMRXZAHNYOWOS-VIFPVBQESA-N	260.255	4.204	0	40	CIAB	
Cc1cccc(NC(=O)Nc2ccc(Cl)cc2Cl)n1	43625	DGFAZWMZHPCKJN-UHFFFAOYSA-N	296.157	4.341	0	40	CIAB	
CC(C)(C)c1nc(-c2ccccc2)c2ccccn12	141267	WENTVJVCBVFACF-UHFFFAOYSA-N	250.345	4.299	0	40	CIAB	
CCOc1ccc2c(c1)CN(c1ccc(Cl)cc1)CO2	541572	QXVJHKHKFWCAAY-UHFFFAOYSA-N	289.762	4.095	0	40	CIAB	
Cc1cccc(-c2nc3scc(-c4ccccc4)n3n2)c1	1452033	MAHBHFFFGCUTNN-UHFFFAOYSA-N	291.379	4.433	0	40	CIAB	
CC(C)c1ccccc1OCc1ccc(C(N)=S)cc1	5592557	YRZRZUAKJJNGRT-UHFFFAOYSA-N	285.412	4.023	0	40	CIAB	
CC1CCC(NC(=S)Nc2ccc(Cl)cc2)CC1	6263620	YZZGMOLSBIEZIF-UHFFFAOYSA-N	282.840	4.205	0	40	CIAB	
COc1ccc2nc(SCc3cccc(F)c3)[nH]c2c1	6289806	VQDHIZIXARHSAI-UHFFFAOYSA-N	288.347	4.003	0	40	CIAB	
Fc1ccccc1-c1n[nH]c(=S)n1C1CCCCC1	6438579	KXGNWCJFEFTKBC-UHFFFAOYSA-N	277.368	4.252	0	40	CIAB	
C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccco1	6549485	XAGOGTWHJPRZNI-QMMMGPOBSA-N	284.142	4.077	0	40	CIAB	
O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)nc1	7654215	BRPOUONKVVGKJA-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
CCCCNc1nc2c(Cl)c(C)nn2c2ccccc12	12813475	OJWRTRYARFVFSB-UHFFFAOYSA-N	288.782	4.056	0	40	CIAB	
COc1ccc(/C=C(\C)c2ccc(OC)cc2)cc1	17111763	BOXKCNFVZZMEER-OUKQBFOZSA-N	254.329	4.264	0	40	CIAB	
Clc1ccc(CNC2C3CC4CC(C3)CC2C4)cc1	17744307	PBZWDENUGNJCKT-UHFFFAOYSA-N	275.823	4.254	0	40	CIAB	
C[C@@H](NC1CCCC1)c1ccccc1Br	19883469	OMILHKKGDLKHFL-SNVBAGLBSA-N	268.198	4.042	0	40	CIAB	
CCc1ccc(N2C(=O)CS[C@H]2c2cccs2)cc1	19927364	YEABMYFPPBDGIN-HNNXBMFYSA-N	289.425	4.089	0	40	CIAB	
Clc1ccc(-c2cncc(Br)c2)cc1	20358032	ZEWKYJZFNCMOJW-UHFFFAOYSA-N	268.541	4.165	0	40	CIAB	
CCN(Cc1ccccc1)c1ccc(C(F)(F)F)cc1N	20486174	ACGHJAIFDHVKCV-UHFFFAOYSA-N	294.320	4.314	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@H](C)Oc2cccc(C)c2C)c1	31076751	YWTLMYCWQAPOEP-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
CC[C@@H](NC(=O)CCc1ccccc1F)c1ccc(C)cc1	32522070	DQQWWGFSWHPQKI-GOSISDBHSA-N	299.389	4.334	0	40	CIAB	
C[C@H](NC(=S)Nc1ccccc1)c1ccc2c(c1)CCC2	53536020	GKFKZOZCQLGACO-ZDUSSCGKSA-N	296.439	4.223	0	40	CIAB	
CC[C@H](O)c1cnc(SCc2ccccc2)cc1C	72223450	NYRXYCHHYMVPMD-HNNXBMFYSA-N	273.401	4.126	0	40	CIAB	
Cc1ccc(CN[C@@H](C)c2c(C)nn(C(C)C)c2C)s1	95420462	GKBGWZWAMQYOCT-LBPRGKRZSA-N	291.464	4.302	0	40	CIAB	
C[C@@H]1CCc2ccccc2[C@@H]1NCc1ccccc1	95447463	ZZUGFYPGUXESIW-RDTXWAMCSA-N	251.373	4.100	0	40	CIAB	
CC(C)(CC(=O)O)CC(=O)c1ccc(-c2ccccc2)cc1	95633955	KBYFIXVBCFVOBC-UHFFFAOYSA-N	296.366	4.427	0	40	CIAB	
O=C(c1cccc(F)c1)c1c(Cl)cccc1Cl	95917056	PMSPWNILQWLABI-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
CC1(C)[C@@H]2CC[C@]1(C)C[C@@H]2C(=O)Oc1ccccc1	100363102	QGHVPPACUKWENT-JJRVBVJISA-N	258.361	4.054	0	40	CIAB	
C[C@@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)OCCC[C@H]12	104366894	VNPJDUYJTSUJJA-XTZSBGGHSA-N	292.463	4.159	0	40	CIAB	
CCCCCNC(=O)Cc1ccc(-c2ccccc2)cc1	164359657	RMCVUDNPTOJZQP-UHFFFAOYSA-N	281.399	4.203	0	40	CIAB	
Cc1ccc(C)c(C(=O)NCc2cccc3ccccc23)c1	222894886	YQGKRCFZUBSHBA-UHFFFAOYSA-N	289.378	4.387	0	40	CIAB	
CCCn1c(C)c(CNC)c2cc(O[C@H](C)CC)ccc21	223760667	HXXCBEFWLNIQLX-CYBMUJFWSA-N	288.435	4.256	0	40	CIAB	
CCc1ccc(Nc2ccc(C(=O)OC(C)C)cc2N)cc1	225420382	ULDHTSOPELHYQH-UHFFFAOYSA-N	298.386	4.140	0	40	CIAB	
CCCCOc1ccc(NC(=O)[C@@](C)(CC)OCC)cc1	225649205	XTFGPOYEGAOESH-QGZVFWFLSA-N	293.407	4.009	0	40	CIAB	
CCOC(=O)c1cccc(C(=O)CCC2CCCC2)c1	575362104	CFFLNOIFAJJNRA-UHFFFAOYSA-N	274.360	4.016	0	40	CIAB	
CC(C)COc1cnc2c(Br)cccc2c1	685937511	HTFUOEODZVJHRQ-UHFFFAOYSA-N	280.165	4.032	0	40	CIAB	
CC(C)C[C@@H](N)C1(c2cccc(Cl)c2)CCC1	1772715019	QASZHAHTPOGJHM-CQSZACIVSA-N	251.801	4.135	0	40	CIAB	
COC(=O)[C@@H](Cc1ccc2ccccc2c1)c1ccccc1	1857793393	VVHROJHIBCILGG-IBGZPJMESA-N	290.362	4.339	0	40	CIAB	
CC(C)c1ccc2c(c1)c1c3c(cncn32)CCC1	33121	QMKRPFHUNCHBOX-UHFFFAOYSA-N	250.345	4.100	0	40	CIAB	
Cn1c(-c2ccccc2)c(-c2ccccc2)[nH]c1=S	39390	BGRLRLCWDPJVML-UHFFFAOYSA-N	266.369	4.417	0	40	CIAB	
Cc1cccc(C(=O)Nc2nc(-c3ccccc3)cs2)c1	104172	HRUVRYNLXYGTHT-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
O=C1O[C@H](Nc2ccc3ccccc3c2)c2ccccc21	551521	AKOGKOKLLIJSRK-KRWDZBQOSA-N	275.307	4.121	0	40	CIAB	
CCOc1cc2c(cc1C(C)(C)c1ccccc1)OCO2	1581531	UHUCPQFWFROOGC-UHFFFAOYSA-N	284.355	4.140	0	40	CIAB	
CCCCN(CCCC)C(=N)c1ccnc2ccccc12	1733632	SNJBVHBTEXTHRM-UHFFFAOYSA-N	283.419	4.462	0	40	CIAB	
C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(C(F)(F)F)cc1	2644647	QVNQIDYSTHXUEK-MFKMUULPSA-N	285.309	4.014	0	40	CIAB	
CC(C)c1ccc(NC(=S)Nc2cccc(O)c2)cc1	3261015	WCOMJKSHJLMNCL-UHFFFAOYSA-N	286.400	4.325	0	40	CIAB	
CC(C)Cc1ccc([C@@H](C)NC(=O)c2ccccc2)cc1	3336698	HGZUANPFNZBELJ-OAHLLOKOSA-N	281.399	4.376	0	40	CIAB	
CCCCC/C(=C\c1ccccc1)C1OCCCO1	4692676	UEEDPAPVCMUTSS-JQIJEIRASA-N	260.377	4.413	0	40	CIAB	
Cc1cc(Nc2ccc3c(c2)OCCO3)c2ccccc2n1	6043955	IWJQARJGONOIHY-UHFFFAOYSA-N	292.338	4.058	0	40	CIAB	
Cc1ccsc1/C=C1\C(=O)Nc2ccc(Cl)cc21	7155663	WZKZHXQIVIEIAY-XFFZJAGNSA-N	275.760	4.203	0	40	CIAB	
Cc1ccc(-c2csc(NC(=O)[C@H]3C[C@@H]3C)n2)c(C)c1	8778349	XXVWVNGOZNSOKE-AAEUAGOBSA-N	286.400	4.021	0	40	CIAB	
Cc1ccc2cc(CNc3ccccc3Cl)c(=O)[nH]c2c1	12492420	HIEWDXSCUVRODU-UHFFFAOYSA-N	298.773	4.102	0	40	CIAB	
Cc1nc2ccccc2nc1-c1cc(C)c2ccccc2n1	16284034	LZWCRYBNPYBMBD-UHFFFAOYSA-N	285.350	4.462	0	40	CIAB	
Fc1ccc(CCNCc2c(Cl)cccc2Cl)cc1	16383718	OYNZISDCMJSSLE-UHFFFAOYSA-N	298.188	4.465	0	40	CIAB	
CCC(C)(C)c1ccc(OCC[C@@H]2CCCCN2)cc1	20221563	XFZFFHYJACKBFM-INIZCTEOSA-N	275.436	4.285	0	40	CIAB	
Cc1ccc2nc3c(c(C(=O)O)c2c1)C[C@@H](C(C)(C)C)CC3	20407607	NKALQSORNQUBLF-LBPRGKRZSA-N	297.398	4.392	0	40	CIAB	
CC(C)[C@H](C)N[C@@H](C)c1cccc(Br)c1	20523300	HMHOSIVUHLORTE-QWRGUYRKSA-N	270.214	4.144	0	40	CIAB	
O=C(CCn1ccc2ccccc21)NCCC1=CCCCC1	21898385	CIIPXLDLKRNRJN-UHFFFAOYSA-N	296.414	4.038	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)c(C)c1	36185082	HQNGKNIHIZHXEF-INIZCTEOSA-N	281.399	4.055	0	40	CIAB	
CCCCCOc1ccc(C(=O)C(F)(F)F)cc1	43505059	XFXPUSQIKYNOGQ-UHFFFAOYSA-N	260.255	4.001	0	40	CIAB	
CCC[C@@H](C)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1	68740804	AWRPIPSREAASAU-CQSZACIVSA-N	295.382	4.292	0	40	CIAB	
OCc1ccc2nc(-c3ccccc3Cl)sc2c1	73740282	UYZULTARRTZLST-UHFFFAOYSA-N	275.760	4.109	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1C	78457512	LBSXDONDEUCIIN-MRXNPFEDSA-N	281.399	4.411	0	40	CIAB	
Cc1cccc(CO)c1OCc1ccc(Cl)cc1Cl	95095177	AVQXVRGENRSSSQ-UHFFFAOYSA-N	297.181	4.373	0	40	CIAB	
COc1cc(C)c(C(=O)CCc2ccccc2)cc1C	124956596	HXWYOSBNSGNTNT-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
CC[C@@H](C(=O)OC)N1c2ccc(C)cc2[C@@H](C)CC1(C)C	223200182	VAVJBAOMFBCVDU-ZFWWWQNUSA-N	289.419	4.039	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)CCc1ccc(F)cc1	225107949	YQFPRQCDOGIIFQ-UHFFFAOYSA-N	279.399	4.089	0	40	CIAB	
Cc1cc(NC(=O)C(C)(C)C)cc(C)c1OCC(C)C	225593385	YRKJJBCSYIORCS-UHFFFAOYSA-N	277.408	4.323	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2conc2-c2ccccc2)c1	225870896	HVTJZYSEFGARTB-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Cc1ccc(C(=O)[C@@H](C)Sc2nc3ccccc3o2)cc1	105839	OSOJYUGZADFLKD-GFCCVEGCSA-N	297.379	4.500	0	40	CIAB	
Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1C	128788	GLQJFZLVAWOTNM-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
Cc1cc(C(=O)Nc2ccccc2Cl)c2ccccc2n1	411440	RAFOGEPOWMXIRK-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
COc1ccccc1CC[C@H]1CCNc2ccccc21	1842895	LQGZPZKWICLVQD-AWEZNQCLSA-N	267.372	4.227	0	40	CIAB	
Cc1ccc(C)c(C(=O)CCc2cccc(F)c2)c1	2517338	DDRFGRWPQXZEIZ-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
CC(C)CC[C@@H](C)NC(=S)Nc1ccc(Cl)cc1	3316374	RRMFGBAYLDUZFM-LLVKDONJSA-N	284.856	4.451	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(C)s2)c(Cl)c1	3430051	KSSSCYSQGGXJCK-UHFFFAOYSA-N	265.765	4.271	0	40	CIAB	
Fc1ccc(-c2cn3c(n2)sc2ccccc23)cc1F	6315985	CVYARVZFCRBZAJ-UHFFFAOYSA-N	286.306	4.494	0	40	CIAB	
CCCCN1C(=O)c2ccccc2[C@H]1OCc1ccccc1	9299696	PVQFGHWDFYFOET-LJQANCHMSA-N	295.382	4.158	0	40	CIAB	
Cc1cc(-c2nc3ccccc3n2C)nc2ccccc12	15453896	CZYYFNSPFSWGHT-UHFFFAOYSA-N	273.339	4.097	0	40	CIAB	
Nc1cc(-c2ccccc2)c(-c2ccccc2)cc1C(=O)O	16125024	DOXAMEQCBGYCHF-UHFFFAOYSA-N	289.334	4.301	0	40	CIAB	
Fc1ccc(NC(=S)Nc2cccc(Cl)c2F)cc1	16318536	PVYDHLZJERGTJV-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
Cc1ccc(C)c(NC(=S)N2c3ccccc3C[C@@H]2C)c1	17024140	NDSDXVYSXVFKPN-AWEZNQCLSA-N	296.439	4.451	0	40	CIAB	
Brc1cccc(NCc2cccs2)c1	19923386	XFSLZOXQZGWAFV-UHFFFAOYSA-N	268.179	4.123	0	40	CIAB	
CC(C)C[C@@H]1C2=C(CCCC2)C(=O)N1Cc1ccccc1	39277353	YYEWUMPOJTWQJI-GOSISDBHSA-N	283.415	4.314	0	40	CIAB	
O=C(Nc1ccccc1)N1CCC[C@H]1c1ccsc1	40527902	QBUHWZBAEJVELP-AWEZNQCLSA-N	272.373	4.117	0	40	CIAB	
O=C(c1ccc(-c2ccccc2)c(F)c1)C(F)(F)F	43505014	NEIRLBPJMUACEE-UHFFFAOYSA-N	268.209	4.238	0	40	CIAB	
Cc1nnc(CN2CCC[C@H]2c2ccc(C(C)(C)C)cc2)o1	52042706	QWGSNELKHUHNAF-INIZCTEOSA-N	299.418	4.013	0	40	CIAB	
Cc1cccc(NC(=O)c2cc(-c3ccccc3C)on2)c1	61997082	PVQVUVMZPPUGBG-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Cc1ccc2oc(Cc3cccc(Cl)c3)nc2c1	199743853	DATIAWIMXMPGGA-UHFFFAOYSA-N	257.720	4.380	0	40	CIAB	
O=C(NCc1cccc2ccccc12)c1cc(F)ccc1F	222967198	WMGSJTPTVGJESZ-UHFFFAOYSA-N	297.304	4.048	0	40	CIAB	
CCC[C@H](C(=O)O)N1c2ccccc2[C@@H](C)CC1(C)C	223216277	KBKFGTHARVACOM-SWLSCSKDSA-N	275.392	4.032	0	40	CIAB	
CCCCc1ccc(N(CCC)[C@@H](CC)C(=O)O)cc1	225003993	CTGVGAVNHRWXAV-INIZCTEOSA-N	277.408	4.109	0	40	CIAB	
Cc1nc2cc(NC(=O)N(C(C)C)C(C)C)ccc2s1	408981092	ZAOQMDMPIOKDKT-UHFFFAOYSA-N	291.420	4.255	0	40	CIAB	
CC(C)COc1cnc2ccc(Br)cc2c1	685937889	ZGGZDVKDAUUQLO-UHFFFAOYSA-N	280.165	4.032	0	40	CIAB	
Cc1ccc(F)c2c(C(=O)O)cc(-c3ccccc3)nc12	1857793904	SLDLXVKRJLQJIY-UHFFFAOYSA-N	281.286	4.048	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1Cl	483580	SVXHABNALULPML-HUUCEWRRSA-N	285.774	4.391	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2cc(C)ccc2C)c1	514602	LHKGHEFSVIQLHF-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
O=C(Cc1cccc2ccccc12)NC1CCCCCC1	711716	BCJOLQLYHRYODR-UHFFFAOYSA-N	281.399	4.221	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1nc2ccccc2s1	2057687	WFSVAFKJPVVRSE-NSHDSACASA-N	276.405	4.451	0	40	CIAB	
O=C(O)CCCCCC(=O)c1cccc2ccccc12	2378699	YMKQDKZJQJMEFL-UHFFFAOYSA-N	270.328	4.058	0	40	CIAB	
OC1=N[C@H](c2ccco2)Nc2scc(-c3ccccc3)c21	4571799	BXSYNBCMCNCJFA-AWEZNQCLSA-N	296.351	4.437	0	40	CIAB	
CN(C)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	5006163	QOPDTYNXCLNDJR-UHFFFAOYSA-N	255.405	4.220	0	40	CIAB	
CCN(C(=O)c1ccccc1Cl)C1CCCCC1	8983852	LZUOIEYTSPODFP-UHFFFAOYSA-N	265.784	4.135	0	40	CIAB	
COc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1	13786823	NRPZGLKEDFMGDF-UHFFFAOYSA-N	292.791	4.158	0	40	CIAB	
COc1cc2oc(-c3ccccc3)c(C)c2cc1O	14488330	RICORHDCMSYMOL-UHFFFAOYSA-N	254.285	4.122	0	40	CIAB	biogenic
Cc1cc2nc(COc3cccc(C)c3C)[nH]c2cc1C	15833489	KKHFCCORYVRQGA-UHFFFAOYSA-N	280.371	4.376	0	40	CIAB	
Clc1ccccc1COc1ccccc1CNC1CC1	16449611	CWPBFFVQFGPMBK-UHFFFAOYSA-N	287.790	4.171	0	40	CIAB	
CCc1c(-c2nnc(-c3cccc(F)c3)o2)csc1C	17022097	AQFPLLMSXBYVGU-UHFFFAOYSA-N	288.347	4.475	0	40	CIAB	
Brc1ccc(OCC2CCCCC2)cc1	21018306	DJWCULALGFTGMA-UHFFFAOYSA-N	269.182	4.408	0	40	CIAB	
C1=C(c2nc3ccccc3o2)CCN(Cc2ccccc2)C1	26292687	LMRUSDUZVDKYMF-UHFFFAOYSA-N	290.366	4.117	0	40	CIAB	
Cn1c(C(=O)Nc2ccccc2)c(Cl)c2ccccc21	32916088	DYIDACNBXNDOHD-UHFFFAOYSA-N	284.746	4.084	0	40	CIAB	
COc1ccc([C@H](CC(=O)O)C2CCCCC2)cc1Cl	36140172	SQKWHIHJCAQKRF-CYBMUJFWSA-N	296.794	4.487	0	40	CIAB	
C/C=C\[C@]1(OC(=O)c2ccccc2)C[C@H]2CCCC[C@@H]21	38185606	STSGVNZJFQQJBS-IMJGQLHLSA-N	270.372	4.368	0	40	CIAB	
CC[C@H](C)SCC(=O)N[C@H](C)c1ccccc1Cl	40024192	AJIBKNOTJUQZDT-WDEREUQCSA-N	285.840	4.049	0	40	CIAB	
Cc1cc(C)c(NC(=O)N(C)Cc2ccsc2)c(C)c1	40525454	JKMCMHJVIWMMKZ-UHFFFAOYSA-N	288.416	4.337	0	40	CIAB	
Cc1ccccc1CSCC(=O)N(C)C1CCCCC1	44945769	KFBSRAPIUARYMN-UHFFFAOYSA-N	291.460	4.019	0	40	CIAB	
Cc1ccc(-c2noc(-c3cccnc3Cl)n2)cc1C	89262753	INHBWXFOHQBZDW-UHFFFAOYSA-N	285.734	4.069	0	40	CIAB	
C[C@H]1CCc2ccccc2[C@@H]1NCc1ccccc1	95447464	ZZUGFYPGUXESIW-KBXCAEBGSA-N	251.373	4.100	0	40	CIAB	
C[C@H](SCc1noc(C2CC2)n1)c1cccs1	96413708	CPHYYXGPTURWDZ-QMMMGPOBSA-N	266.391	4.003	0	40	CIAB	
O=C1C[C@H](c2ccccc2C(F)(F)F)Nc2ccccc21	97758098	TXMXXCKHPPCYKS-CQSZACIVSA-N	291.272	4.445	0	40	CIAB	
CCCCc1ccc(N2Cc3ccccc3C2=N)cc1	101095440	ZRLPSBNQPSYIOF-UHFFFAOYSA-N	264.372	4.375	0	40	CIAB	
CCc1c(N)ccc(Cc2ccc(N)c(CC)c2C)c1C	169748323	DSINKILTJJNZLS-UHFFFAOYSA-N	282.431	4.183	0	40	CIAB	
CN(C(=O)C(F)(F)F)c1ccc2c(c1)oc1ccccc12	226275329	KYMREJKOTNTSTN-UHFFFAOYSA-N	293.244	4.111	0	40	CIAB	
C=Cc1c(F)c(Br)cc(C(F)(F)F)c1F	258837890	UZCCZVNDBFMCBG-UHFFFAOYSA-N	287.025	4.389	0	40	CIAB	
CCCCC(=O)c1cccc(OC(F)(F)C(F)F)c1	575243025	UIJGXVODGALVDI-UHFFFAOYSA-N	278.245	4.296	0	40	CIAB	
CCC1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1	34457	GMZMVFHNJOFGEY-UHFFFAOYSA-N	293.407	4.202	0	40	CIAB	
CC1=CC[C@@H]2C[C@H]1[C@@H](c1ccccc1O)OC2(C)C	280968	LIKHVQFAUNUPDS-XNRPHZJLSA-N	258.361	4.215	0	40	CIAB	
CSc1cc(C)n(-c2ccccc2)c(=S)c1C(C)=O	344319	AFWAVBIZEOPRCG-UHFFFAOYSA-N	289.425	4.440	0	40	CIAB	
Clc1cccc(Cl)c1CSc1ncccn1	1371914	DJONVXCPKIEHQI-UHFFFAOYSA-N	271.172	4.076	0	40	CIAB	
CSc1nccc(-c2cc(Cl)sc2Cl)n1	1398622	PFCAWYMDVLOWHC-UHFFFAOYSA-N	277.201	4.234	0	40	CIAB	
COc1ccc2c(c1)CCC1=C2CC[C@@]2(C)[C@@H](O)CCC[C@H]12	1713929	NVNOGUBWHDSNGO-HSALFYBXSA-N	298.426	4.356	0	40	CIAB	
CCCOc1cccc(C(=O)Nc2cccc(Cl)c2)c1	4543580	WLENEGPRDAMNJP-UHFFFAOYSA-N	289.762	4.381	0	40	CIAB	
Cc1ccc(NC(=O)CCSc2ccccc2)cc1F	8083633	OORYGLGPWXUMCD-UHFFFAOYSA-N	289.375	4.255	0	40	CIAB	
Cc1ccc(CNC(=O)[C@H](C)Sc2ccc(C)cc2)cc1	8372511	HZIYIMPVGFVLHO-HNNXBMFYSA-N	299.439	4.100	0	40	CIAB	
CC(C)n1c(-c2ccco2)cs/c1=N\c1cccnc1	13152699	AYBQXRYOEQODMM-ICFOKQHNSA-N	285.372	4.018	0	40	CIAB	
Clc1ccc(NCc2cccc3[nH]ccc23)cc1	15423573	QKZVUHFMTVRCQY-UHFFFAOYSA-N	256.736	4.433	0	40	CIAB	
O=C(Nc1ccc(N2CCCC2)cc1)Nc1cccc(F)c1	32610250	UVEXKCZERQITPF-UHFFFAOYSA-N	299.349	4.070	0	40	CIAB	
Cc1c(C(=O)Nc2ccccn2)oc2ccc(Cl)cc12	39978261	LGRSVGGQEDNEEG-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
Cc1cccc([C@@H](O)c2ccc(Br)cc2)c1C	40243286	SPIQZIBYHIEFEH-HNNXBMFYSA-N	291.188	4.148	0	40	CIAB	
Cc1ccc(C(=O)c2ccccc2Br)cc1F	43210171	MMZCVYUDVSQWCJ-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2cccc(Cl)c2)cc1C	59351083	GEYIZUGZCPTQSD-ZDUSSCGKSA-N	287.790	4.448	0	40	CIAB	
Fc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F	96124497	GUFUTMCQCXAHDB-UHFFFAOYSA-N	278.283	4.425	0	40	CIAB	
O=C(/C=C/c1ccccc1)NCc1cccc2ccccc12	222825456	MQAROSWFQVYLAP-BUHFOSPRSA-N	287.362	4.169	0	40	CIAB	
C[C@@H]1CCC[C@H]([C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[C@@H]1O	253623354	UFXNARNMSIOVTP-FGIIDVPQSA-N	250.426	4.246	0	40	CIAB	
CC(C)c1c(C(F)F)[nH]c2ccc(Cl)cc2c1=O	685938458	SUKPFLCECSLJLA-UHFFFAOYSA-N	271.694	4.243	0	40	CIAB	
Clc1ccc(-c2nnc(-c3ccncc3)o2)c(Cl)c1	93125	HJFHBZQEQSTPRX-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
Cc1ccc(OCC(=O)Nc2ccc(C(C)C)cc2)cc1C	128479	DSQVUGIPNINNAJ-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
c1ccc2c(c1)CCN(Cc1cccc3ccccc13)C2	1487910	SLSCJMMNGDKTLE-UHFFFAOYSA-N	273.379	4.398	0	40	CIAB	
C=Cc1ccc(COC(C(F)(F)F)C(F)(F)F)cc1	2572040	BCHKYDBUHXYDGK-UHFFFAOYSA-N	284.199	4.339	0	40	CIAB	in-vitro
CCc1ccccc1S(=O)(=O)c1c(C)cc(C)cc1C	3156027	YGHQTWTUPJPCGK-UHFFFAOYSA-N	288.412	4.007	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1Cl)c1cccc(F)c1	3159419	UOJSXWTUNODAJD-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
COc1ccc(C)cc1Nc1nc2ccccc2s1	3227150	HQTSMIGJGKNPTO-UHFFFAOYSA-N	270.357	4.357	0	40	CIAB	
CC(C)[C@@H]1CC[C@H](C)[C@@](O)(CCc2ccccc2)C1	3846076	OLFOYXTWBOZBQG-CGTJXYLNSA-N	260.421	4.443	0	40	CIAB	biogenic
Cc1ccc(NC2=Nc3ccccc3CS2)cc1	3885636	WAIDGCCWBIIWOI-UHFFFAOYSA-N	254.358	4.341	0	40	CIAB	in-vitro
O=C(O)[C@@H](Nc1cccc(Cl)c1)c1ccc(Cl)cc1	4253420	STQRSJXYEFONGX-ZDUSSCGKSA-N	296.153	4.231	0	40	CIAB	
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C(Cl)(Cl)Cl)C2	4806233	KSQQFBJPRBWXHX-XLDPMVHQSA-N	299.625	4.115	0	40	CIAB	
CN1C=C[C@@H]2C(=C1)[C@H](c1ccccc1)c1ccccc12	6379299	RTYBSLQCSAMKSQ-QFBILLFUSA-N	259.352	4.259	0	40	CIAB	
CCCCCCNCc1cc(Cl)c(OCC)c(OC)c1	7260969	YHBNIKKLTUGAFP-UHFFFAOYSA-N	299.842	4.417	0	40	CIAB	
Cc1sc(NC2CC2)nc1-c1ccc(Cl)cc1	7274833	NHKZSAFMAFTDIM-UHFFFAOYSA-N	264.781	4.346	0	40	CIAB	
Cc1cccc(NC(=O)c2cc(-c3cccs3)on2)c1C	8706010	YYERDGDFDPOJIA-UHFFFAOYSA-N	298.367	4.272	0	40	CIAB	
CCCN(C(=O)[C@H](C)Oc1ccccc1)c1cccc(C)c1	9095452	BBKHKYWOMKEIJT-INIZCTEOSA-N	297.398	4.206	0	40	CIAB	
CCc1sc(C(=O)Nc2cnc3ccccc3c2)cc1C	12528269	MXQKRRWGTSODFL-UHFFFAOYSA-N	296.395	4.419	0	40	CIAB	
CC(C)C[C@H](C)N(C(=S)S)[C@H](C)CC(C)C	17301844	UXFUHNOIWRYWKH-TXEJJXNPSA-N	261.500	4.372	0	40	CIAB	
C[C@@H]1CC(S)=Nc2ccccc2N1Cc1ccccc1	17820796	BIJCRLFOUUJECO-CYBMUJFWSA-N	282.412	4.445	0	40	CIAB	
CC(=O)c1ccc(Sc2ccc(C)cc2)c(F)c1	20368375	DRDBPTHFDSAQOR-UHFFFAOYSA-N	260.333	4.488	0	40	CIAB	
CC(C)C[C@H](NC(=O)Cc1ccc(F)cc1)c1ccccc1	21835426	KBARNZZFPCTOEJ-SFHVURJKSA-N	299.389	4.272	0	40	CIAB	
CC(C)c1ccc([C@H](C)NC(=O)c2ccccc2)cc1	28574626	VZGJWCMFFMQHKE-AWEZNQCLSA-N	267.372	4.301	0	40	CIAB	
CN(Cc1ccc(Cl)s1)C(=O)CCc1cccs1	58046170	GSCGFDRWEGOITA-UHFFFAOYSA-N	299.848	4.054	0	40	CIAB	
CO[C@H](C)c1cccc(-c2ncnc3ccsc23)c1	67803106	XEEDSLGRAHGBNN-SNVBAGLBSA-N	270.357	4.066	0	40	CIAB	
Cc1ccc(-c2n[nH]cc2CNc2ccccc2F)cc1	84171729	LNIBZUZIHPOPSJ-UHFFFAOYSA-N	281.334	4.136	0	40	CIAB	
CCCCc1ccc(C(=O)c2c(F)cccc2OC)cc1	88079924	ZEOJFEWURWMBNC-UHFFFAOYSA-N	286.346	4.408	0	40	CIAB	
CCCCN(CC)c1ccc(Br)cc1	90441844	HCTGVTHCXRVMMW-UHFFFAOYSA-N	256.187	4.076	0	40	CIAB	
Fc1cnc(Cl)nc1Nc1ccc(Cl)c(Cl)c1	91655153	VKUXMTGNVCLTOT-UHFFFAOYSA-N	292.528	4.320	0	40	CIAB	
Cc1cccc(-c2cccc(C(=O)C(F)(F)F)c2)c1	95728887	WKNUDIISSSOTRI-UHFFFAOYSA-N	264.246	4.407	0	40	CIAB	
C[C@H]1[C@@H]2C[C@H](C[C@@H]2[C@@H]2CCC[C@@H](C)[C@@H]2O)C1(C)C	100770287	DKDJZSWJGXMOQI-SBXGDREPSA-N	250.426	4.102	0	40	CIAB	
O=C(NC[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1cccc2ccccc12	100927916	QWJTUFVWFHAPLC-BMFZPTHFSA-N	294.398	4.398	0	40	CIAB	
COP(=O)(OC)C1(c2ccccc2)[C@@H]2[C@@H]3CC[C@H](C3)[C@H]21	104148299	RTZCVGBLWXNREY-QHSBEEBCSA-N	292.315	4.044	0	40	CIAB	
Cc1ccc(C)c(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c1	223251194	ALTDVHHGNCWASR-HNNXBMFYSA-N	293.410	4.283	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)CCc2ccccc2F)cc1C	224401351	GWBFQBCHURHHRU-HNNXBMFYSA-N	299.389	4.253	0	40	CIAB	
Clc1cc(Br)c2nc(Cl)sc2c1	225307827	RRHLQMVEXDKNJD-UHFFFAOYSA-N	282.977	4.366	0	40	CIAB	
CC1=N[C@@H](c2ccccc2)c2ccccc2-n2cccc21	225373662	FIHMCCLIMIHNDN-IBGZPJMESA-N	272.351	4.389	0	40	CIAB	
CC(C)(C)CC(=O)c1ccc(F)c(C(F)(F)F)c1	228417505	ZBEKQAPRXOWPEK-UHFFFAOYSA-N	262.246	4.463	0	40	CIAB	
Cc1cc(Br)ccc1C(=O)CCCCCl	379900065	HYYRYAMODQLKRS-UHFFFAOYSA-N	289.600	4.349	0	40	CIAB	
CC[C@H](C(=O)c1cc(F)cc(OC)c1)c1ccccc1	382703534	QLXAWVLENKCCGU-INIZCTEOSA-N	272.319	4.211	0	40	CIAB	
CCSc1ccc(C(=O)COc2ccccc2)cc1	575242788	MQGGBKNZBOJJDN-UHFFFAOYSA-N	272.369	4.060	0	40	CIAB	
Cc1ccc(C(=O)CSc2nc3ccccc3o2)c(C)c1	354174	WTWPXALJBIUDPD-UHFFFAOYSA-N	297.379	4.420	0	40	CIAB	
O=C(Nc1ccc(F)c(Cl)c1)OCc1ccccc1	613927	SCZSEYHOHRZBJE-UHFFFAOYSA-N	279.698	4.228	0	40	CIAB	
Fc1cc(OCc2cnc(Cl)s2)ccc1Cl	1405996	KWEHXQHTDYDULK-UHFFFAOYSA-N	278.135	4.168	0	40	CIAB	
CSc1ccccc1C(=O)CCc1ccccc1	2516322	NQBDDJIBJFVZRG-UHFFFAOYSA-N	256.370	4.224	0	40	CIAB	
CCCCCCc1ccc(C(=O)CCCC(=O)O)cc1	2579963	BTXUJOXEPNZNKV-UHFFFAOYSA-N	276.376	4.247	0	40	CIAB	
CC[C@@H]1CCCCN1C(=O)/C=C/c1ccc(Cl)cc1	2773940	IBDVNSRRCNVXAD-KUCQQTCKSA-N	277.795	4.144	0	40	CIAB	
CC(C)CNc1ncnc2sc3c(c12)CCCCC3	4551053	RTSFXXINGBPKDA-UHFFFAOYSA-N	275.421	4.028	0	40	CIAB	
Cc1ccc2c(c1)cc(C(=O)Nc1ccc(Cl)cc1)n2C	4711988	LJSCBZRIJKXGQN-UHFFFAOYSA-N	298.773	4.392	0	40	CIAB	
CCOc1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1	8702509	RQWPAVRGRDSFOU-UHFFFAOYSA-N	297.276	4.479	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@H](C)CCc2ccccc2)cc1	10361368	USBGJAVDGJICEG-QGZVFWFLSA-N	295.426	4.065	0	40	CIAB	
O=C(Nc1cccc2c1CCCC2)C1(c2ccccc2)CC1	12781634	SYSFOTQCYQESNB-UHFFFAOYSA-N	291.394	4.236	0	40	CIAB	
COC(=O)[C@]1(C)CC[C@@H](/C=C\c2ccccc2)C1(C)C	13405365	KIBWOROPKSAZGE-FGRMKREQSA-N	272.388	4.315	0	40	CIAB	
c1ccc(OCCCCNc2nc3ccccc3o2)cc1	14246233	IQNDYLPPXKZHBJ-UHFFFAOYSA-N	282.343	4.099	0	40	CIAB	
CCC[C@@H](C)NC(=O)c1cc(C(C)C)nc2ccccc12	14634528	YZRYYFWATUFRAP-CYBMUJFWSA-N	284.403	4.277	0	40	CIAB	
C[C@@H]1CCCC[C@@H]1NC(=O)c1csc2ccccc12	17007207	SEMBIJZRXOONQW-RISCZKNCSA-N	273.401	4.210	0	40	CIAB	
CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)no1	17023401	YKEKTHFXOCGZLG-UHFFFAOYSA-N	293.754	4.270	0	40	CIAB	
CCCCOc1ccc(C(=O)Nc2cccc(N)c2C)cc1	19736314	URPDGPAUMZAQTI-UHFFFAOYSA-N	298.386	4.008	0	40	CIAB	
Cc1cc(CO)cc(C)c1OCc1ccc(Cl)cc1	20425069	PLQWQCPQYOHRAL-UHFFFAOYSA-N	276.763	4.028	0	40	CIAB	
CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NC(C)(C)C	20490383	XYLXLKMLPFKGTQ-GFCCVEGCSA-N	285.840	4.125	0	40	CIAB	
COc1cc(Cl)c(C)cc1NC(=O)c1cc(C)oc1C	21344615	HPIFGIHPMYDNFQ-UHFFFAOYSA-N	293.750	4.119	0	40	CIAB	
Cc1ccoc1C(=O)Nc1cc(Cl)ccc1Cl	25318345	UXNPGAWLBMVUHC-UHFFFAOYSA-N	270.115	4.147	0	40	CIAB	
Nc1ccc(Oc2ccc(Cl)cc2)cc1Cl	34219017	CUSCEPZEWZVOBO-UHFFFAOYSA-N	254.116	4.368	0	40	CIAB	
CC(C)n1c(CCCCC(=O)O)nc2cccc(Cl)c21	37443437	SMIBOZCNPACNQR-UHFFFAOYSA-N	294.782	4.068	0	40	CIAB	
COc1ccc(NC(=O)Nc2cc(C)ccc2F)c(C)c1	51355963	CCPKDDIVLFXTSL-UHFFFAOYSA-N	288.322	4.095	0	40	CIAB	
Cc1ccc2cc(/C=C/C(=O)NCc3ccccc3)oc2c1	67339775	YHNFOCKLPXFFEW-MDZDMXLPSA-N	291.350	4.071	0	40	CIAB	
CC(C)CNc1ncccc1[C@H]1CCCCN1C(C)C	72213275	HFNFZODUZLVOJX-MRXNPFEDSA-N	275.440	4.085	0	40	CIAB	
CCNc1cccc(-c2nc3ccccc3s2)c1	75824982	ZXSVYMFYHACDNE-UHFFFAOYSA-N	254.358	4.395	0	40	CIAB	
CN(CCc1cccs1)Cc1ccccc1Cl	77302695	OIQPBDGXYWGPMT-UHFFFAOYSA-N	265.809	4.076	0	40	CIAB	in-vitro
O=C(c1ccsc1)N1CCC[C@@H]1/C=C/c1ccccc1	95468466	XJTICUANYJIPJD-ROJDOSBLSA-N	283.396	4.066	0	40	CIAB	
Cc1cc(C(=O)CC2(CC(=O)O)CCCC2)ccc1Cl	95634121	WFZZVPUVXMAYJF-UHFFFAOYSA-N	294.778	4.256	0	40	CIAB	
Brc1cccc(-n2ccc3ccccc32)c1	95915561	FCEIIGDCJCLOMX-UHFFFAOYSA-N	272.145	4.393	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccccc2OC(C)C)c(C)c1	222613505	VJPKXWBICRDCPE-UHFFFAOYSA-N	297.398	4.272	0	40	CIAB	
CCc1ccc(-c2nc3cc(NC)cc(C)c3o2)cc1	226270170	KQSVDOAKFBKTOM-UHFFFAOYSA-N	266.344	4.407	0	40	CIAB	
CCC(CC)C(=O)c1ccc(Br)c(C)c1	229214877	CYQRTKLCUYWFIS-UHFFFAOYSA-N	269.182	4.376	0	40	CIAB	
O=C(Cc1cccs1)c1ccc(F)c2ccccc12	236252497	JENKIHCNJDBTRO-UHFFFAOYSA-N	270.328	4.466	0	40	CIAB	
Cc1cc(C)c(C)c(C(=O)C(Cl)(Cl)Cl)c1C	382692327	JCLMJAJDNHOMIX-UHFFFAOYSA-N	279.594	4.473	0	40	CIAB	
CC(=O)Oc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1	575362143	IATQJVWARZTYNZ-LBPRGKRZSA-N	276.376	4.257	0	40	CIAB	
CC(C)c1cc(N2CCCC[C@H]2C)nc2c(O)cccc12	685938440	SDHDEUMJHJUQEF-CYBMUJFWSA-N	284.403	4.443	0	40	CIAB	
O=C(Nc1ccccc1)N1[C@H]2CC[C@H]1CC(=CC1CC1)C2	1776008620	KOEBLBIKJCBGLT-IRXDYDNUSA-N	282.387	4.182	0	40	CIAB	
CCN1C(=O)c2cccc3c(Cl)cc(Cl)c1c23	174863	JBOGQBXOSAXCDT-UHFFFAOYSA-N	266.127	4.127	0	40	CIAB	
CCC1(C)CC(=O)N(C/C=C(/C)CCC=C(C)C)C(=O)C1	1678551	SGDDRJWBBJYOKF-GDNBJRDFSA-N	291.435	4.244	0	40	CIAB	
O=C1C[C@H](c2cccc(Cl)c2)Oc2ccccc21	2044703	MJHFWRDRSUAJIU-OAHLLOKOSA-N	258.704	4.047	0	40	CIAB	
Cc1ccc(CNC(=O)CSc2ccc(C)cc2C)cc1	3499379	XYIYCLLPICTILJ-UHFFFAOYSA-N	299.439	4.020	0	40	CIAB	
CC(C)c1ccccc1NC(=O)/C=C/c1ccccc1	3561210	YCBNQQQNPREOBS-OUKQBFOZSA-N	265.356	4.462	0	40	CIAB	
Cc1ccc(-c2cnc(NCc3ccccc3)n2C)cc1C	4678766	UJZCSNLQCKYHIE-UHFFFAOYSA-N	291.398	4.316	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H](C)c2ccccc2)cc1C	7522351	AOJQNWODWVFTIM-CQSZACIVSA-N	284.428	4.351	0	40	CIAB	
CCc1ccccc1NCc1cc2cc(C)ccc2[nH]c1=O	12492440	ZAGHJUHBRZOAHK-UHFFFAOYSA-N	292.382	4.011	0	40	CIAB	
O=C(c1cc2ccccc2[nH]1)N1CCC[C@H]1c1cccs1	12762800	RGVSRGAFLCXAFP-HNNXBMFYSA-N	296.395	4.207	0	40	CIAB	
Fc1ccc(F)c(NC(=S)Nc2ccccc2Cl)c1	13787640	BCZGGIBDEAQSJE-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
C[C@H](NC(=S)NC1CCCCCCC1)c1ccccc1	13818603	MRXDEFVZDJTHID-AWEZNQCLSA-N	290.476	4.325	0	40	CIAB	
O=C([C@@H](Sc1ccccc1)c1ccccc1)n1cccn1	13963980	DIEARBTYWKFSHG-INIZCTEOSA-N	294.379	4.057	0	40	CIAB	
CCc1ccc(NC(=O)[C@H]2Cc3ccc(C)cc3S2)cc1	14267042	PAEFIZSOLIDBNM-QGZVFWFLSA-N	297.423	4.213	0	40	CIAB	
COc1ccc(COc2cccc(Br)c2)cc1	19806501	CDKYZBLXXLKIPP-UHFFFAOYSA-N	293.160	4.037	0	40	CIAB	
Cc1cc(C)c([C@H](C)NC(=O)c2cccs2)cc1C	22538057	QLLAEKFGROISQM-ZDUSSCGKSA-N	273.401	4.164	0	40	CIAB	
Cc1cc2cc(NC(=O)c3cc4ccccc4o3)ccc2[nH]1	29405832	AMDGOIPTBSOGGX-UHFFFAOYSA-N	290.322	4.475	0	40	CIAB	
O[C@H](c1ccc(Br)cc1)C1CCCCC1	32116307	XKFJSRHMJKPHGG-ZDUSSCGKSA-N	269.182	4.063	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)Cc2ccc(C)c(C)c2)c(C)c1	44902542	SJWABXHVRSJRFV-KRWDZBQOSA-N	295.426	4.340	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)Nc1cc(F)ccc1F	51354438	VKJVABBBACRKHW-UHFFFAOYSA-N	280.249	4.056	0	40	CIAB	
c1cnn(-c2ccc(CN(C3CCCCC3)C3CC3)cc2)c1	61163171	KRNZTBLWAHHJLU-UHFFFAOYSA-N	295.430	4.169	0	40	CIAB	
Cc1ccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)cc1N	73634749	ZXQGTOIYOPEVHZ-UHFFFAOYSA-N	292.169	4.427	0	40	CIAB	
CC(C)(C)c1cc(NCc2ccco2)n(-c2ccccc2)n1	79073345	GHKRSFKWKGIANI-UHFFFAOYSA-N	295.386	4.375	0	40	CIAB	
CC(C)(C)NCc1ccc(Br)c2ccccc12	85391753	KMLXTPWHWQZFMQ-UHFFFAOYSA-N	292.220	4.490	0	40	CIAB	
O[C@H](c1ccc(F)cc1Br)C1CCCCC1	95731380	GTOSCWOLXXKIMD-ZDUSSCGKSA-N	287.172	4.202	0	40	CIAB	
Cc1cc(OCc2ccccc2F)ccc1Br	95915344	KGNXWMIEDCUGCL-UHFFFAOYSA-N	295.151	4.476	0	40	CIAB	
CCCCCCOc1ccc(Br)cc1OC	96543404	IQZOOMRDRJKCLN-UHFFFAOYSA-N	287.197	4.417	0	40	CIAB	
CCN1c2cc(Cl)c(C=O)cc2[C@@H](C)CC1(C)C	113793545	YAEBLSXAUIUTAL-JTQLQIEISA-N	265.784	4.265	0	40	CIAB	
CC[C@H](C)n1c(Cc2ccc(C)cc2)ccc1C(=O)OC	226029569	GVJRSCXTSDUKER-AWEZNQCLSA-N	285.387	4.145	0	40	CIAB	
CCC(=O)c1ccc(COc2cc(F)ccc2F)cc1	575242677	FSOCLVGRIWSMKN-UHFFFAOYSA-N	276.282	4.137	0	40	CIAB	
CCCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1	556108	HULPGVMZNOIPHR-UHFFFAOYSA-N	280.780	4.202	0	40	CIAB	
COc1ccc([C@H]2ON(c3ccccc3)CC=C2C)cc1	1629191	ZETXPZGSYHBXDK-SFHVURJKSA-N	281.355	4.134	0	40	CIAB	
CC(C)(C)c1ccc2c(c1)[C@H](c1ccccc1)CC(=O)O2	2190416	FFTYNCKDAHJROO-HNNXBMFYSA-N	280.367	4.425	0	40	CIAB	
COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1OC	4618822	TZGWWYVUTYVFOG-UHFFFAOYSA-N	272.388	4.172	0	40	CIAB	
CCc1ccc(NC(=O)[C@H]2[C@H]3C=CCCCC[C@H]32)cc1	4664584	OYVUSKSAVUXUAZ-BBWFWOEESA-N	269.388	4.180	0	40	CIAB	
Cc1ccc2nc(-c3ccccc3Br)[nH]c2c1	5818453	IXGRSMBWSHHCBA-UHFFFAOYSA-N	287.160	4.301	0	40	CIAB	
Cc1cccc(C(=O)N[C@@H](C)CCc2ccccc2)c1C	6085087	GAZLPNVISVBKOA-HNNXBMFYSA-N	281.399	4.055	0	40	CIAB	
Cc1cc(C)cc(CSCC(=O)Nc2cccc(C)c2)c1	7209031	AQCPVKQSAQPJDN-UHFFFAOYSA-N	299.439	4.484	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)c1ccc2c(c1)CCC2	7888982	LGESIYIEKFMZGN-UHFFFAOYSA-N	285.774	4.389	0	40	CIAB	
O=C(NC1CCCC1)c1ccc(Oc2ccccc2)cc1	8081936	JINHAJUDOZXAKF-UHFFFAOYSA-N	281.355	4.151	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(-c3cccs3)on2)c(C)c1	11914701	ABRAXLVEZVTDJR-UHFFFAOYSA-N	298.367	4.272	0	40	CIAB	
Cc1ccc2[nH]c(=O)c(CNc3ccc(Cl)cc3)cc2c1	12492481	JOPSXMYZZMWABD-UHFFFAOYSA-N	298.773	4.102	0	40	CIAB	
Cc1ccc(OCCN[C@@H](C)c2ccccc2)cc1C	19737857	GACMUGGVXOTCHG-INIZCTEOSA-N	269.388	4.033	0	40	CIAB	
C[C@H](Oc1ccc(-c2ccccc2)cc1)c1nnc(S)o1	26469025	BVLBNAQOQJXSIH-NSHDSACASA-N	298.367	4.165	0	40	CIAB	
Cc1cc(Cl)cc2sc(NCc3ccncc3)nc12	36657588	HIWNVFWDCIIZEO-UHFFFAOYSA-N	289.791	4.265	0	40	CIAB	
COc1ccc(F)cc1C(=O)c1ccc(Cl)cc1Cl	36944209	QGUHLVRBMHKGBP-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
CSc1ccccc1C(=O)c1ccc(Cl)cc1	43210224	XDDDUVNDYNEFMU-UHFFFAOYSA-N	262.761	4.293	0	40	CIAB	
NCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1	69330694	UJZRJRIQCAPOJH-UHFFFAOYSA-N	268.143	4.244	0	40	CIAB	
Cc1cc(NC(=S)Nc2ccc(F)c(C)c2)ccc1F	71326156	LBLRXCWULUGASE-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CC[C@@H](C)Nc1ccc([C@H]2CCCCN2CC(C)C)cn1	72213545	IOTUCYFNAHBCEW-NVXWUHKLSA-N	289.467	4.475	0	40	CIAB	
CCOCCSc1nc(C)c(C)n1C1CCCCC1	98077568	PTHHDTGWQVAANS-UHFFFAOYSA-N	282.453	4.134	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)c1ccccc1)C2	100122246	FLOISDYCXINJOB-VBQJREDUSA-N	258.361	4.058	0	40	CIAB	
CC1CCN(CC23CC4C[C@H](CC[C@@H](C4)C2)C3)CC1	101150706	DQEIRLLLNVSEHK-VYMRPNJYSA-N	261.453	4.325	0	40	CIAB	
Fc1cccc(F)c1NC(=S)NC1CCCCCCC1	225517523	SVLOPAYSIJMRQV-UHFFFAOYSA-N	298.402	4.364	0	40	CIAB	
CCC(CC)NC(=O)[C@@H](C)Oc1cc(C)ccc1C(C)C	225708490	VQVNMLIZYFDIOG-CQSZACIVSA-N	291.435	4.191	0	40	CIAB	
CCC(CC)N(C(=O)OC(C)(C)C)c1cc(C)ccn1	228966388	JUKNFQQOASSZDN-UHFFFAOYSA-N	278.396	4.320	0	40	CIAB	
Cc1cc(C(=O)NC2(c3cccs3)CCCC2)c(C)o1	575413732	FJUFYIPIONPEGW-UHFFFAOYSA-N	289.400	4.157	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc2ccccc2o1	1775996170	YHQPCXYCFXIBDV-GASCZTMLSA-N	281.355	4.146	0	40	CIAB	
Cc1ccc(C(=O)N2c3ccc(F)cc3CC[C@H]2C)cc1	484257	BBGLHDMYWFCISY-CYBMUJFWSA-N	283.346	4.116	0	40	CIAB	
Fc1ccc(OCc2nc3ccccc3s2)cc1	617438	GZMQQWYPROCOSE-UHFFFAOYSA-N	259.305	4.014	0	40	CIAB	
O=C(Nc1ccncc1)c1sc2ccccc2c1Cl	795374	VRCFEDBVJWWFKZ-UHFFFAOYSA-N	288.759	4.202	0	40	CIAB	
C(=C/c1cc[n+](CCc2ccccc2)cc1)\c1ccccc1	1664386	AYNFBGTXKICEGT-VAWYXSNFSA-N	286.398	4.387	0	40	CIAB	
O=C(O)CCCCC(=O)c1ccc(-c2ccccc2)cc1	2378750	OTUVUUGURDBVII-UHFFFAOYSA-N	282.339	4.181	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(CN3CCCC3)cc2)cc1C	2514569	WOMDLMUDQBILTP-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
CC[C@H](C)N1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O	4472124	IWGLGOAMTCMPJK-KWINOFQJSA-N	295.791	4.175	0	40	CIAB	
O=[S@@](Cc1ccccc1)C(Cl)(Cl)c1ccccc1	4991533	DOAMNYJUZXKOFC-GOSISDBHSA-N	299.222	4.223	0	40	CIAB	
Cc1ccccc1CSc1nc2ncc(Cl)cc2[nH]1	5461872	CNNCGQXOWRQKMV-UHFFFAOYSA-N	289.791	4.212	0	40	CIAB	
Clc1ccc(-c2nnc(Nc3ccccc3)o2)cc1	6604030	QJDIBFOEXQTPSN-UHFFFAOYSA-N	271.707	4.134	0	40	CIAB	
COc1cc(/C=C/c2nc3ccccc3s2)cc(OC)c1	7699026	UYXIHLJZRGLPED-BQYQJAHWSA-N	297.379	4.484	0	40	CIAB	
Cc1cccc(NC(=O)[C@H](C)Oc2cc(C)ccc2C)c1	8722878	RBKOQNMWABSOLC-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
CCCN(C(=O)[C@@H](C)Oc1ccccc1)c1cccc(C)c1	9095451	BBKHKYWOMKEIJT-MRXNPFEDSA-N	297.398	4.206	0	40	CIAB	
COc1ccccc1NC(=S)Nc1cccc(C)c1C	13788654	PPYDDXMXYJDSNV-UHFFFAOYSA-N	286.400	4.121	0	40	CIAB	
CCC(CC)NC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1	14183167	CTBFVGVDDBGVRP-CYBMUJFWSA-N	299.414	4.257	0	40	CIAB	
Cc1ccc(CC(=O)N[C@H](C)c2cc(C)ccc2C)cc1	15025019	CQWLHNQARXMQCB-MRXNPFEDSA-N	281.399	4.032	0	40	CIAB	
Cc1ccc([C@@H]2Nc3onc(C)c3-c3ccccc3O2)cc1	20636211	ZNCLQBXMGCWTCY-QGZVFWFLSA-N	292.338	4.462	0	40	CIAB	
Cc1cc(-c2ccc(C(=O)O)o2)c(C)cc1Br	45957899	CLSZFVGBXNLHDF-UHFFFAOYSA-N	295.132	4.024	0	40	CIAB	
FC(F)Oc1ccc(-c2nc(-c3ccccc3)no2)cc1	48354362	GTRIZBMMDPHHFB-UHFFFAOYSA-N	288.253	4.005	0	40	CIAB	
c1ccc(-c2ccc3[nH]cc(C4CCNCC4)c3c2)cc1	62319180	IQAUPMBNBRQPHF-UHFFFAOYSA-N	276.383	4.302	0	40	CIAB	
CC1=Cc2ccccc2[C@@H]2N1C(=C(C)C)C(=O)OC2(C)C	71789345	RMEFQHUJJRVKFY-INIZCTEOSA-N	283.371	4.033	0	40	CIAB	
Nc1nc(-c2ccccc2)cc(-c2ccccc2Cl)n1	71977810	YUVYJBALAOXYCI-UHFFFAOYSA-N	281.746	4.046	0	40	CIAB	
Cc1ccc(-c2cc(-c3cccc(F)c3)nc(N)n2)cc1C	71978330	QGMORCDSTLASSX-UHFFFAOYSA-N	293.345	4.149	0	40	CIAB	
CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N	91301986	JNJJINIJWXHEQQ-UHFFFAOYSA-N	290.388	4.344	0	40	CIAB	
CC(C)CCOB(OCCC(C)C)OCCC(C)C	195761075	HKLUGNQYKGNLDN-UHFFFAOYSA-N	272.238	4.159	0	40	CIAB	
COC(=O)c1cc(Cl)ccc1OCc1ccccc1C	216805978	GBJZJDWXMLXGPN-UHFFFAOYSA-N	290.746	4.014	0	40	CIAB	
Cc1ccc(CC(=O)NCc2cccc3ccccc23)cc1	222870407	XTDZWVJNAVESFE-UHFFFAOYSA-N	289.378	4.007	0	40	CIAB	
CCCNCc1c(C)n(C)c2ccc(O[C@H](C)CC)cc12	223767525	YXMWWFAWFXEOFG-CYBMUJFWSA-N	288.435	4.164	0	40	CIAB	
CCCCOc1c(C)cc(NC(=O)C(C)(C)C)cc1C	225593270	HKYKQQOOVVUUIG-UHFFFAOYSA-N	277.408	4.467	0	40	CIAB	
Nc1cccc(-c2cc(-c3ccc(Cl)cc3)on2)c1	226103619	UJUGSDBDZZBOAT-UHFFFAOYSA-N	270.719	4.244	0	40	CIAB	
CNc1cc(C)c2oc(-c3ccccc3Cl)nc2c1	226270426	PMVOHOXGAHGSCK-UHFFFAOYSA-N	272.735	4.498	0	40	CIAB	
CC(C)c1c(C2CC2)[nH]c2ccc(Cl)cc2c1=O	685938363	JQVCUQLSLIHDDT-UHFFFAOYSA-N	261.752	4.182	0	40	CIAB	
CC(=S)Nc1nc2ccc3ccccc3c2s1	319616	XGSMUSAKTGWLRZ-UHFFFAOYSA-N	258.371	4.209	0	40	CIAB	
CCOc1ccc(CNc2ccccc2Cl)cc1OC	479724	MCZDZFWNSQRYSW-UHFFFAOYSA-N	291.778	4.359	0	40	CIAB	
O=C(Nc1ccccc1OC(F)F)c1ccc(Cl)cc1	557802	BHIGQXJDZQBYFO-UHFFFAOYSA-N	297.688	4.194	0	40	CIAB	
CCCCc1cc(=O)oc2cc3c(cc12)CCC(C)(C)O3	2130112	ULBIKUSCEXAPMF-UHFFFAOYSA-N	286.371	4.239	0	40	CIAB	biogenic
Cc1ccc(CC(=O)Nc2ccc(C)c(C)c2)cc1C	3482685	FWFGJVWMXKQEIA-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
COCc1ccc(C(=O)Nc2ccccc2C(C)C)cc1	8726109	MNEMVMDUBNQMAP-UHFFFAOYSA-N	283.371	4.209	0	40	CIAB	
Cc1cccc(C)c1NC(=O)/C=C/c1ccccc1F	9454213	GRKFMPJYKLZKFI-ZHACJKMWSA-N	269.319	4.094	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1	9484269	NOZAXCUXYGNONJ-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
C=Cc1cc(O)c(C)c2c1-c1ccc(O)c(C)c1CC2	13459534	SHERRMHZTJGNCS-UHFFFAOYSA-N	266.340	4.123	0	40	CIAB	biogenic
COc1ccc([C@H]2CCCN2Cc2ccccc2)cc1	15837097	VOESKNZSEJOBCX-GOSISDBHSA-N	267.372	4.032	0	40	CIAB	
Clc1ccc2[nH]c3cc(-c4ccccc4)nn3c2c1	16492833	KVVMJLOKKUACKB-UHFFFAOYSA-N	267.719	4.136	0	40	CIAB	
Cc1ccc(C)c(CC(=O)Nc2cccc(Cl)c2C)c1	20450594	LRBVHHIXUUAUMS-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
Fc1ccc(-c2csc(NC3CCCC3)n2)cc1F	21264691	WHZYZLYDSSIKCO-UHFFFAOYSA-N	280.343	4.443	0	40	CIAB	
CC(C)CC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl	40159718	IBOCDBNYNLDWFK-VIFPVBQESA-N	274.191	4.217	0	40	CIAB	
CC[C@@H](Nc1ncnc2sccc12)c1cccs1	49531343	RUBNUIGJZGGJLS-SNVBAGLBSA-N	275.402	4.316	0	40	CIAB	
Cc1cncc([C@H]2CCCCN2Cc2ccccc2)c1	72211367	VTGRMLATXXBCTQ-GOSISDBHSA-N	266.388	4.117	0	40	CIAB	
Nc1cccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)c1	73634729	ZBEPRTQQWCFPJS-UHFFFAOYSA-N	278.142	4.119	0	40	CIAB	
CCOc1cc(CNc2ccccc2C)cc(Cl)c1O	76275271	QPEFWKGPLMFEDC-UHFFFAOYSA-N	291.778	4.365	0	40	CIAB	
C[C@@H]1C[C@H](Sc2ccc(-c3ccccc3)cc2)C(=O)O1	77249874	CSFQJDPQWNQOAR-WBMJQRKESA-N	284.380	4.150	0	40	CIAB	
CCc1ccc2nccc(Nc3ccccc3C(=O)O)c2c1	78401440	GHMWEYOHWBTCAQ-UHFFFAOYSA-N	292.338	4.239	0	40	CIAB	
COc1cccc(F)c1C(=O)c1cc(Cl)cc(Cl)c1	95916655	JISDJZCNFVYPSQ-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
CCC(=O)Nc1ccc2nc(-c3ccc(CC)cc3)oc2c1	98086868	YIODLRYZCRFGLJ-UHFFFAOYSA-N	294.354	4.406	0	40	CIAB	
CC(C)(C)CNC(=O)c1cc2cc3ccccc3nc2s1	226095768	BVIDHERLOAISRK-UHFFFAOYSA-N	298.411	4.225	0	40	CIAB	
COc1ccc(/C=C/C(=O)Nc2ccccc2Cl)cc1	258794	PUXWTANIEOEJMN-DHZHZOJOSA-N	287.746	4.001	0	40	CIAB	biogenic
Cc1cccc(C(=O)Nc2cccc(Br)c2)c1	344639	VKDQWCJELYGBFS-UHFFFAOYSA-N	290.160	4.010	0	40	CIAB	
CC(C)Cc1ccc([C@H](C)C(=O)Nc2cccnc2)cc1	363907	WCSQBKOQVXXQCN-AWEZNQCLSA-N	282.387	4.022	0	40	CIAB	
CCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1	2569864	CMNSCPHEWQDYHW-UHFFFAOYSA-N	270.328	4.231	0	40	CIAB	
COc1cccc(/C=C/C(=O)Nc2cccc(SC)c2)c1	3548820	SSXKSKFQZGUEQK-MDZDMXLPSA-N	299.395	4.069	0	40	CIAB	
CCC[C@](C)(C(C)=O)C(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C	3846421	NJPSIRBHIZWYBR-NYCLONFESA-N	296.451	4.386	0	40	CIAB	
CC(C)c1nnc(NC(=O)c2cccc3ccccc23)s1	4072261	UHCUXRGYPGRZIH-UHFFFAOYSA-N	297.383	4.067	0	40	CIAB	
O=C(CSc1ccccc1F)Nc1ccc(Cl)cc1	5077809	QJNMDBLEPSRLAV-UHFFFAOYSA-N	295.766	4.210	0	40	CIAB	
CCCCCCOC(=O)CCC(=O)OCCCCCC	5735060	XEYHWMQDXTVNJW-UHFFFAOYSA-N	286.412	4.014	0	40	CIAB	
CCOc1ccc(-c2nc(-c3ccc[nH]3)cs2)cc1	6560559	CTUCKXMRRVBIOG-UHFFFAOYSA-N	270.357	4.204	0	40	CIAB	
CCN(CC)c1ccc(NC(=O)Cc2cccc(C)c2)cc1	8723385	HLRZJBHRKULZGJ-UHFFFAOYSA-N	296.414	4.022	0	40	CIAB	
C[C@@H](NC(=O)c1cc2ccccc2cc1O)c1ccccc1	12798751	IZPDSWRHLKVSEQ-CYBMUJFWSA-N	291.350	4.036	0	40	CIAB	
CSC1=NC(C)(C)C=C(/C=C/c2ccc(Cl)cc2)N1	13125363	LOQKIEIZCUYUBB-RMKNXTFCSA-N	292.835	4.338	0	40	CIAB	
CCCOc1ccc(C(=O)Nc2cccc(Cl)c2)cc1	14030952	MSIPCXVJSCRECK-UHFFFAOYSA-N	289.762	4.381	0	40	CIAB	
CCC[C@H](C)COc1ccc(N)c(C(F)(F)F)c1	14630319	YNTDFHUDDOKPTG-VIFPVBQESA-N	261.287	4.103	0	40	CIAB	
Cc1cc2nc(COc3ccc(Cl)cc3)[nH]c2cc1C	15833477	BGXIHVSHWAGGSI-UHFFFAOYSA-N	286.762	4.412	0	40	CIAB	
Cc1cc(C=O)cc(C)c1OCc1ccc(Cl)cc1	20297922	CZRQQSOIKFWTRG-UHFFFAOYSA-N	274.747	4.348	0	40	CIAB	
c1ccc(CCNCc2ccc(-c3ccccc3)o2)cc1	22076464	SLYGNPPEWUHWOR-UHFFFAOYSA-N	277.367	4.279	0	40	CIAB	
CN(C(=O)/C=C/c1ccc(C(C)(C)C)cc1)C1CCCC1	30752758	VDRMLMUNSYJCGN-SDNWHVSQSA-N	285.431	4.398	0	40	CIAB	
Nc1ccc2[nH]nc(-c3ccc(Cl)c(Cl)c3)c2c1	31773381	YNLYIOKAPNICRA-UHFFFAOYSA-N	278.142	4.119	0	40	CIAB	
CNCC[C@@H](c1cccs1)c1ccc(O)c2ccccc12	35567297	OJXMJLCWKLPCHB-MRXNPFEDSA-N	297.423	4.348	0	40	CIAB	in-vitro
CC(C)(C)[C@H](NC(=O)c1ccccc1)c1ccccc1	40088002	SROANNZEURJKTD-MRXNPFEDSA-N	267.372	4.204	0	40	CIAB	
OCc1cc(-c2ccc(Cl)cc2)nc2ccccc12	41390737	QXXZJTBZZLEDHU-UHFFFAOYSA-N	269.731	4.048	0	40	CIAB	
CC(C)C[C@@H](NC(=O)c1ccccc1)c1ccccc1	44883998	QLTGTUTZASBOJE-QGZVFWFLSA-N	267.372	4.204	0	40	CIAB	
N[C@H]1C[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1	70452973	KBQMGIIKQVQJOA-KOLCDFICSA-N	268.143	4.068	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(F)cc2C)c(F)c1	71760566	PWEMMCLHDHCAMW-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CN(c1ccccc1)c1ncccc1[C@H]1CCCCN1C	72214272	IUDDEPOESKFJEW-QGZVFWFLSA-N	281.403	4.006	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)/C=C/c2ccc(F)cc2)cc1	78457744	AWDDLQAXKILTAA-CZAWJFPGSA-N	297.373	4.279	0	40	CIAB	
Fc1cc(OC(Cl)(Cl)Cl)ccc1Cl	95215406	XKMZSLRGOXAABZ-UHFFFAOYSA-N	263.910	4.186	0	40	CIAB	
CCOc1ccccc1C(=O)c1cccc(SC)c1	95917226	IYSYNNAOSUIHOI-UHFFFAOYSA-N	272.369	4.038	0	40	CIAB	
Cc1ccc(Nc2nc(-c3ccoc3)cs2)cc1	96124507	HTLZCIZTTXTZCQ-UHFFFAOYSA-N	256.330	4.455	0	40	CIAB	
C[C@H]1CCC[C@@H]([C@H]2C[C@H]3C[C@H]2[C@H](C)C3(C)C)[C@@H]1O	100770288	DKDJZSWJGXMOQI-YGQDSGJMSA-N	250.426	4.102	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)Nc1ccccc1)C2	103082768	UHSHHLKYVAJVMT-QEORTHHSSA-N	272.392	4.023	0	40	CIAB	
CCc1ccc2oc(-c3cccc(OC)c3OC)nc2c1	216869663	VTNYYPSABQBXQB-UHFFFAOYSA-N	283.327	4.074	0	40	CIAB	
CC[C@H](C(=O)OC)N1c2ccc(C)cc2[C@@H](C)CC1(C)C	223200238	VAVJBAOMFBCVDU-DZGCQCFKSA-N	289.419	4.039	0	40	CIAB	
Cc1cc(C)c([C@@H](C)NC(=O)Cc2ccc(F)cc2)cc1C	223495855	PVRBJCNIEOWNSP-OAHLLOKOSA-N	299.389	4.171	0	40	CIAB	
CCC[C@H](C)NC(=O)CCc1ccc(Cl)c(Cl)c1	225328475	VIPYKFXVQHBHHR-JTQLQIEISA-N	288.218	4.231	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2ccc(C)c(C)c2)cc1C	225416373	PXGMRRSKBHHVQI-UHFFFAOYSA-N	281.399	4.492	0	40	CIAB	
CC[C@@H](C)Oc1c(C)cc(NC(=O)C(C)(C)C)cc1C	225593312	XEKCQUOEMKICAV-CYBMUJFWSA-N	277.408	4.465	0	40	CIAB	
CC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2	247086	MSAAABOWXJLFRE-UHFFFAOYSA-N	299.395	4.082	0	40	CIAB	
Fc1ccc([C@H]2CCCNc3cc(F)ccc32)cc1	347544	RUPZWPDUIMGBAS-CQSZACIVSA-N	259.299	4.302	0	40	CIAB	
CCc1ccc(C)c(OC(=O)c2cccc(C)c2)c1	363986	QKEIJZOGJJHUIW-UHFFFAOYSA-N	254.329	4.085	0	40	CIAB	
c1ccc2[nH]c(-c3nc4ccccc4s3)cc2c1	1573343	JHGJRAIQCJVGGZ-UHFFFAOYSA-N	250.326	4.445	0	40	CIAB	
CC[C@@H](C)c1ccc(OC[C@H](C)OC(=O)C(C)C)cc1	1583872	DNSYAWKALZLGGC-KGLIPLIRSA-N	278.392	4.167	0	40	CIAB	
CCCC(=O)O[C@H]1CCCC[C@@H]1C1CCCCC1	1608578	NUDKHOLOVCXNHR-CABCVRRESA-N	252.398	4.469	0	40	CIAB	
COc1ccc2nc(Sc3ccccc3)ccc2c1	1687637	APNJFVPUIDYMQH-UHFFFAOYSA-N	267.353	4.395	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1ccccc1C(=O)OCC	2057712	XNLMAARCNGWINP-CYBMUJFWSA-N	291.391	4.018	0	40	CIAB	
Cc1ccc([S@](=O)O[C@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1	4529256	NQICGNSARVCSGJ-PYQAKABTSA-N	294.460	4.495	0	40	CIAB	
Cn1c(-c2ccccc2)cn2cc(-c3ccc(F)cc3)nc12	4678197	BJCZJANPIGHVEV-UHFFFAOYSA-N	291.329	4.146	0	40	CIAB	
O[C@H]1c2cccn2-c2ccccc2S[C@H]1c1ccccc1	5487504	GTFDCJZEPWQLGS-ROUUACIJSA-N	293.391	4.358	0	40	CIAB	
CC(C)(C)c1ccc(CNc2ccc3c(c2)OCO3)cc1	5699017	SVYXUEBQQJKCSH-UHFFFAOYSA-N	283.371	4.325	0	40	CIAB	
Cc1cc(-c2ccc(-n3ccnc3)cc2)nc2ccccc12	7847411	PCEOULSWIYOAPZ-UHFFFAOYSA-N	285.350	4.396	0	40	CIAB	
Clc1ccc2c(Nc3ccc4c(c3)OCO4)ccnc2c1	9577694	UWSPBYIZLDIQHB-UHFFFAOYSA-N	298.729	4.361	0	40	CIAB	
Cc1ccc(Oc2ccc(F)c(Cl)c2)c(N)c1	14629612	MDSDAMNLIZOJJP-UHFFFAOYSA-N	251.688	4.162	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1)Nc1cccc2c1CCCC2	15302735	LJHFFBKCAGONHV-UHFFFAOYSA-N	299.801	4.400	0	40	CIAB	
O=C(CCc1c[nH]c2ccccc12)NC1CCCCCCC1	15613412	VXJNRYFNABRATL-UHFFFAOYSA-N	298.430	4.330	0	40	CIAB	
CCCCC1CCC(C(=O)Nc2ccccc2N)CC1	19803379	QOQHHFPRLKZQLQ-UHFFFAOYSA-N	274.408	4.204	0	40	CIAB	
CC[C@@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc(C)cc1	20456886	NRSDLZQENMEVIC-INMULRNOSA-N	297.373	4.415	0	40	CIAB	
Cc1ccccc1C[C@H]1c2[nH]c3ccccc3c2CCN1C	31946945	YGZCOQDFPLGMBF-IBGZPJMESA-N	290.410	4.248	0	40	CIAB	
Cc1cccc(NC(=O)N[C@H]2CCC[C@@H](C)C2)c1C	43135778	SUGWBVZTDNBROG-RISCZKNCSA-N	260.381	4.004	0	40	CIAB	
CCCC(=O)c1ccc(Br)cc1C(F)(F)F	54270048	SFGSKBXHDUHQRK-UHFFFAOYSA-N	295.098	4.451	0	40	CIAB	
Cc1cccc(C[S@@](=O)Cc2ccc(Cl)cc2)c1	58168077	WYGYZWDWSNEMKM-GOSISDBHSA-N	278.804	4.097	0	40	CIAB	
O=C(c1ccc(Br)cc1C(F)(F)F)C1CC1	70735811	FJBPGXYEYDPQHI-UHFFFAOYSA-N	293.082	4.061	0	40	CIAB	in-vitro
CC(C)(C)OC(=O)N1CCC[C@H]1c1cnc2ccccc2c1	72219565	ZMDHEGAURXZOCO-INIZCTEOSA-N	298.386	4.307	0	40	CIAB	
Cc1cc(N2CCCCC2)ncc1SC(C)(C)C	72223511	GIUZFSBJYJJFQX-UHFFFAOYSA-N	264.438	4.271	0	40	CIAB	
Cc1ccc(C[C@H]2CCCN(C(=O)C[C@@H](C)C3CC3)C2)cc1	84148778	GMYDZVSPARYDOH-SJLPKXTDSA-N	299.458	4.212	0	40	CIAB	
Cc1ccccc1COc1c(C=O)ccc(C)c1C	95095147	OOCWVFRZIVVXKF-UHFFFAOYSA-N	254.329	4.003	0	40	CIAB	
CC(C)Oc1ccc(Br)c(OC(C)C)c1	95915453	VVTQOVKXJDXOFK-UHFFFAOYSA-N	273.170	4.024	0	40	CIAB	
CCN(Cc1cccc2cccnc12)c1ccccc1	95952538	VPIWNUULFINLRD-UHFFFAOYSA-N	262.356	4.261	0	40	CIAB	
Cc1cccc(C(=O)c2ccc3c4c(cccc24)CC3)c1	158682319	GYNCESVBUSSYHJ-UHFFFAOYSA-N	272.347	4.478	0	40	CIAB	
COc1cc(Cl)c2[nH]c(-c3cccc(F)c3)nc2c1	216915349	VZGYMNDXEBHHBD-UHFFFAOYSA-N	276.698	4.031	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)Cc1cccc(Cl)c1	225107002	HLXWRGJQMSAUMV-UHFFFAOYSA-N	281.827	4.214	0	40	CIAB	
CCc1cc(N)cc(Cl)c1N1[C@H](C)CCC[C@H]1C	226315447	AVDRIEHHYPZMRX-GHMZBOCLSA-N	266.816	4.252	0	40	CIAB	
CC(C)(C)OC(=O)NC1CCC(F)(c2ccccc2)CC1	575603694	IUWRMSITQZABKV-UHFFFAOYSA-N	293.382	4.319	0	40	CIAB	
CC1(C)CN(C(=O)[C@H]2CCCC3(CC3)C2)c2ccccc2O1	1533870522	UDXBZGAQOIAZSX-AWEZNQCLSA-N	299.414	4.161	0	40	CIAB	
Cc1ccc(OCCCC(=O)N(C(C)C)C(C)C)c(C)c1	1787242	AXAKSEFSGYYVJY-UHFFFAOYSA-N	291.435	4.108	0	40	CIAB	
Clc1ccc(/C=C/c2nc3ccccc3[nH]2)cc1	4002573	ULABQOWOSAMVJT-JXMROGBWSA-N	254.720	4.387	0	40	CIAB	
Cc1ccn2c(CN(C)C)c(-c3ccc(Cl)cc3)nc2c1	4025044	KCDFSBJMBVDNBE-UHFFFAOYSA-N	299.805	4.025	0	40	CIAB	
ClC1=CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3[C@@H]2C1	4025657	BWKWEYCCHXBCAS-MZKGEVEHSA-N	298.817	4.230	0	40	CIAB	biogenic
COc1ccc2c(c1)CC[C@@H]1Sc3ccccc3N=C21	4127545	ACBRADJZVQDRNG-INIZCTEOSA-N	281.380	4.237	0	40	CIAB	
Fc1ccccc1COc1cccc(CNC2CCCC2)c1	5998399	DVIZQUKFJXAEOM-UHFFFAOYSA-N	299.389	4.437	0	40	CIAB	
C[C@@H]1CCCC[C@@H]1Nc1ncnc2c1oc1ccccc12	7004890	WBIYLGCVRQRYJH-YPMHNXCESA-N	281.359	4.367	0	40	CIAB	
Cc1cccc(NC(=O)C2(c3ccccc3)CCC2)c1C	8112681	XNVADBBFSQMRNN-UHFFFAOYSA-N	279.383	4.364	0	40	CIAB	
Cc1ccc(NC(=O)CCc2ccccc2F)cc1C	8266964	SKBWXIHVTDUMRL-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2ccc(C)cc2)cc1	10333483	XOYNQDBAJWWJTG-UHFFFAOYSA-N	267.372	4.129	0	40	CIAB	
Cc1sc(-c2ccccc2)nc1-c1ccc(N)cc1	11568308	PDMCPSUSTWCBSB-UHFFFAOYSA-N	266.369	4.368	0	40	CIAB	
CSc1cccc(NC(=O)N2[C@@H](C)CCC[C@H]2C)c1	13320009	KZYQDPSFWYZOBO-TXEJJXNPSA-N	278.421	4.203	0	40	CIAB	
Cc1ccc(CC(=O)Nc2c(C)cc(C)cc2Cl)cc1	17345931	PRVCZOXKWAPGBH-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2ccccc2C)cc1C	17963582	LFRLDABIDULGEZ-HNNXBMFYSA-N	267.372	4.103	0	40	CIAB	
COc1cccc(-c2[nH]c3ccc(Cl)cc3c2C=O)c1	19724867	IAENRVPSKWKZKW-UHFFFAOYSA-N	285.730	4.309	0	40	CIAB	
CCN(c1ccc(Br)cc1N)C1CCCCC1	19807120	RLWWHSXEYNZELY-UHFFFAOYSA-N	297.240	4.190	0	40	CIAB	
C[C@@H](NCc1cccc(O)c1)c1cccc2ccccc12	20136919	VWXDCAUTNHXEBP-CQSZACIVSA-N	277.367	4.396	0	40	CIAB	
CCOc1ccccc1CNc1ccc(CC)cc1	20544865	CCSVRDKHLNQLPL-UHFFFAOYSA-N	255.361	4.260	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](C(=O)N(C)[C@@H]2CCc3ccccc32)C1(C)C	30980615	JLPKDUFDHDFBPY-KZNAEPCWSA-N	297.442	4.371	0	40	CIAB	
CC1CCC(NC(=O)c2[nH]c3ccccc3c2Cl)CC1	40144236	FXBUHWWOKRPOLM-UHFFFAOYSA-N	290.794	4.130	0	40	CIAB	
Cc1ccc(C)c(OCc2nnc(SCC(C)C)o2)c1	40159283	VMBKWASSFHKBCG-UHFFFAOYSA-N	292.404	4.014	0	40	CIAB	
CC(C)(C)CC(C)(C)c1ccc(OC[C@@H]2CCNC2)cc1	42773169	TYNMCSOYRBMRAL-OAHLLOKOSA-N	289.463	4.389	0	40	CIAB	
CSc1cccc(NC(=S)Nc2cccc(F)c2)c1	71761343	XHNXVESEECBDBJ-UHFFFAOYSA-N	292.404	4.357	0	40	CIAB	
CC[C@H](C)Nc1ccc([C@@H]2CCCCN2CC(C)C)cn1	72213544	IOTUCYFNAHBCEW-RDJZCZTQSA-N	289.467	4.475	0	40	CIAB	
Cc1cc(=S)[nH]cc1[C@H]1CCCN1C(=O)c1ccccc1	72218328	VREKIHDTNACSSK-OAHLLOKOSA-N	298.411	4.030	0	40	CIAB	
O=C(O)c1ccccc1Nc1ccnc2ccc(Cl)cc12	78401454	WSVZLMFNWPOESP-UHFFFAOYSA-N	298.729	4.330	0	40	CIAB	
CSc1cccc(C(=O)c2c(F)cc(F)cc2F)c1	95917220	GEPDOQFCDBKBQY-UHFFFAOYSA-N	282.286	4.057	0	40	CIAB	
Cc1ccc([C@@H](NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)C2CC2)cc1	107134156	JKMMQVLZKIYGBN-PRIDNEQBSA-N	297.442	4.389	0	40	CIAB	
C(CCCCCC[C@@H]1CO1)CCCCC[C@H]1CO1	139952665	KHOGZDMZNQXOFX-IYBDPMFKSA-N	254.414	4.465	0	40	CIAB	
Fc1ccc(Br)cc1OC1CCCCC1	160496321	FGEBUZDSYGPWNR-UHFFFAOYSA-N	273.145	4.300	0	40	CIAB	
COc1ccc2c(c1)c(CNC(C)C)c(C)n2C(C)C	223768873	DYPOOLVARWKRRU-UHFFFAOYSA-N	274.408	4.037	0	40	CIAB	
CC(C)COc1ccc(NC(=O)C2(C)CCCC2)cc1	225596305	JRZXNSSDBCLZQK-UHFFFAOYSA-N	275.392	4.240	0	40	CIAB	
Cc1ccc2nc(Nc3nc4ccccc4s3)[nH]c2c1	239562521	ADLHJPXPHWPXDY-UHFFFAOYSA-N	280.356	4.225	0	40	CIAB	
C[C@]12CC[C@@H]3[C@H](C(=O)C[C@H]4CCCC[C@@]43C)[C@@H]1CCC2=O	257345792	JBPKEBAGOTVAFP-XECKFHFDSA-N	288.431	4.167	0	40	CIAB	
CCN(CC)CCCNc1ccnc2ccc(Cl)cc12	1596764	HQOLGIZHDJBUTN-UHFFFAOYSA-N	291.826	4.032	0	40	CIAB	
Cc1cc(C(F)(F)F)c(C)cc1Br	2540148	JQFCVKLDNIXKPP-UHFFFAOYSA-N	253.061	4.085	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2ccc3ccccc3c2)o1	2708232	DEEFPBGFSYZMPD-ZHACJKMWSA-N	277.323	4.393	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2C[C@H]2c2ccccc2)c(C)c1	3181581	XWPASYKPQDUHKR-HOTGVXAUSA-N	265.356	4.046	0	40	CIAB	
Nc1nc(-c2cccs2)c(-c2cccs2)s1	3222780	LTSOKEYTZZBDFR-UHFFFAOYSA-N	264.400	4.182	0	40	CIAB	
Sc1nnc(C2CCCCC2)n1-c1cccc(Cl)c1	6534050	VNSAKCNZEJPLKC-UHFFFAOYSA-N	293.823	4.257	0	40	CIAB	
Cc1ccccc1CSc1ccc2c(c1)OCCO2	6553067	JABKZUSOHIVJNV-UHFFFAOYSA-N	272.369	4.059	0	40	CIAB	
C[C@@H]1CCc2c(sc3ncnc(NC4CCCC4)c23)C1	6586496	NKYFGETUTTYMCG-SNVBAGLBSA-N	287.432	4.171	0	40	CIAB	
COc1ccc(-c2ccc(CNCC(C)C)o2)cc1Cl	6883622	MJIJONSPCCCHKQ-UHFFFAOYSA-N	293.794	4.354	0	40	CIAB	
Cc1cc(C)cc(NC(=O)CCOc2ccccc2C)c1	7779964	HWTCHOOLVVCOQH-UHFFFAOYSA-N	283.371	4.019	0	40	CIAB	
Cc1ccc(O[C@H](C)C(=O)Nc2ccc(C)c(C)c2)c(C)c1	8041599	FAESMGQRCJHCGI-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
COc1ccc2c(c1)CCC1=C2CC[C@]2(C)[C@@H](O)CCC[C@H]12	8617438	NVNOGUBWHDSNGO-AABGKKOBSA-N	298.426	4.356	0	40	CIAB	biogenic
Cc1ccc(C)c(O[C@@H](C)c2nc3ccc(F)cc3[nH]2)c1	16904005	RKRCIRINSPDYQD-LBPRGKRZSA-N	284.334	4.459	0	40	CIAB	
CCc1ccc(NC(=O)[C@H]2C[C@@H](C)Nc3ccccc32)cc1	20027726	XPXOFNZOAOCDHE-DYVFJYSZSA-N	294.398	4.175	0	40	CIAB	
CCN(CC)CCCOc1cc(C)c(Cl)c(C)c1	23634081	FROUPRKDOUASNR-UHFFFAOYSA-N	269.816	4.068	0	40	CIAB	
CSc1cc(-c2ccccc2)nn1-c1ccccc1	26897001	LXLHBNBFXRIZAS-UHFFFAOYSA-N	266.369	4.261	0	40	CIAB	
CCSCc1ccc(CN[C@H](C)Cc2ccccc2)o1	31771468	RSGYZXDOXLWQTA-CQSZACIVSA-N	289.444	4.254	0	40	CIAB	
Cc1cc(N2CCCCC2)nc2ccc(Cl)cc12	36383094	QPXIERNVMLXYMN-UHFFFAOYSA-N	260.768	4.187	0	40	CIAB	
C[C@](CC(=O)C1CC1)(Sc1ccccc1)C1CC1	40166286	HYZFRWJBRWQGFX-MRXNPFEDSA-N	260.402	4.317	0	40	CIAB	
CCCCC[C@H](C)NC(=O)[C@@H]1C[C@H](C)Nc2ccccc21	49101503	CVIOQQALQYDSBD-OFQRWUPVSA-N	288.435	4.059	0	40	CIAB	
c1ccc(CN2CC[C@H](c3nc4ccccc4s3)C2)cc1	49168907	VIAWQQIRDZIPNF-HNNXBMFYSA-N	294.423	4.286	0	40	CIAB	biogenic,in-vitro
C[C@@H](C(=O)Nc1ccccc1Cl)c1ccccc1	85428106	YKOCYKJJSGZESN-LLVKDONJSA-N	259.736	4.082	0	40	CIAB	
Cc1cc(Cl)cc2c1OCN(C1CCCCC1)C2	90484631	HLFBMVRLQWNGLY-UHFFFAOYSA-N	265.784	4.133	0	40	CIAB	
Cc1noc(C2CC2)c1N[C@@H](C)CCc1ccccc1F	97095487	IJZFXKZSVHJGFT-NSHDSACASA-N	288.366	4.433	0	40	CIAB	
O=C(Nc1nc(-c2ccccc2)cs1)[C@H]1C[C@@H]2CC[C@@H]1C2	102196694	XKHFLVTZNPUADI-BNOWGMLFSA-N	298.411	4.185	0	40	CIAB	
CCCCNCc1cc(C)n(Cc2ccccc2C)c1C	223662203	SHMORRIKEWZOKC-UHFFFAOYSA-N	284.447	4.351	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(C)cc1C)c1ccccc1C	223961867	PICZCCWUPYXKPD-GOSISDBHSA-N	281.399	4.493	0	40	CIAB	
CCOc1cc(OCC)c2c(Cl)csc2c1	228954503	INFORWFKJKGOBH-UHFFFAOYSA-N	256.754	4.352	0	40	CIAB	
Cc1cccc2c1N([C@@H](C(=O)O)C(C)C)C(C)(C)C[C@H]2C	260622188	RTMFNFDMWOZESM-UKRRQHHQSA-N	289.419	4.196	0	40	CIAB	
C[C@@H](N[C@H]1CC[C@H](C)CC1)c1cnn(Cc2ccccc2)c1	539069694	SAUJCMMYFFCCLV-GPMSIDNRSA-N	297.446	4.161	0	40	CIAB	
CCOC(=O)c1cccc(C(=O)[C@H](CC)c2ccccc2)c1	575362127	FSVAMOZOKDNCJS-QGZVFWFLSA-N	296.366	4.240	0	40	CIAB	
Oc1ccccc1OC(F)(F)C(F)(F)c1ccccc1	1083809738	AVCBGXGIDRHMEC-UHFFFAOYSA-N	286.224	4.156	0	40	CIAB	
Cc1cccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)n1	153923	PARZGDGDWFZBLF-UHFFFAOYSA-N	283.375	4.332	0	40	CIAB	
O=C(CSc1ccc(Cl)cc1)c1ccc(F)cc1	172834	PLRHTCZJRNPXNR-UHFFFAOYSA-N	280.751	4.454	0	40	CIAB	
Cc1nc(NC(=O)/C=C/c2ccccc2Cl)sc1C	579450	DDBSNGTZDOLHDD-BQYQJAHWSA-N	292.791	4.065	0	40	CIAB	
CCOc1ccc(-c2nc3ccccc3s2)cc1	1508065	NAUXHTYTQIQZJI-UHFFFAOYSA-N	255.342	4.362	0	40	CIAB	
O=C(CCNCc1ccccc1)c1cccc2ccccc12	1724402	PSDZIQGZCPRMAQ-UHFFFAOYSA-N	289.378	4.202	0	40	CIAB	
O=C(OCCCCCOc1ccc(Cl)cc1)C1CCC1	2565098	ZCIDMSSFEWRQJK-UHFFFAOYSA-N	296.794	4.232	0	40	CIAB	
Cc1cccc(OCCC(=O)Nc2c(C)cc(C)cc2C)c1	3445631	DRRKIYKRVAFITB-UHFFFAOYSA-N	297.398	4.328	0	40	CIAB	
CCCCOc1ccc(C(=O)Nc2ccccc2)cc1	4616192	XSBJGVGXCJVLCH-UHFFFAOYSA-N	269.344	4.118	0	40	CIAB	
CCCCC[C@H](C)n1c(=S)[nH]c2ccccc2c1=O	6472574	IFVBBQGLZMBGRI-NSHDSACASA-N	276.405	4.200	0	40	CIAB	
CCc1cc2c(Nc3ccc(F)cc3)ncnc2s1	6489863	UIIVFVCPTWSPQV-UHFFFAOYSA-N	273.336	4.136	0	40	CIAB	
C[C@H](c1ccccc1Sc1cccc(O)c1)N(C)C	6853045	ZPDYJDPGMUVFQU-GFCCVEGCSA-N	273.401	4.166	0	40	CIAB	
CCCCCc1c(C)nc(Nc2ccc(C)cc2C)[nH]c1=O	8969209	VTPXMWNZDVULRP-UHFFFAOYSA-N	299.418	4.171	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2cccc(C)c2)cc1	10330283	WQHQPUOHOOXQKR-UHFFFAOYSA-N	267.372	4.129	0	40	CIAB	
Cc1cc(C)c(NC(=O)[C@@H]2CC2(Cl)Cl)c(Cl)c1	12596177	LEPIDZNYTPKXEN-QMMMGPOBSA-N	292.593	4.089	0	40	CIAB	
CC(C)CNc1cc(C(F)(F)F)nc2ccccc12	12985793	USQKFFWEQOXSGL-UHFFFAOYSA-N	268.282	4.322	0	40	CIAB	
CCc1cc2ccc(C)c(C)c2nc1SCCN(C)C	13483231	IJSSIRRJHSRTNS-UHFFFAOYSA-N	288.460	4.068	0	40	CIAB	
CCn1c(SCc2ccccc2Cl)nnc1C(C)C	13995400	QJRNCHJTDMFXNT-UHFFFAOYSA-N	295.839	4.367	0	40	CIAB	
Cc1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)ccc1N	19394394	PMQIEJLEMRCDGN-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
FC(F)(F)c1ccccc1NCc1cccs1	19905179	OHELFBAAYRIWSG-UHFFFAOYSA-N	257.280	4.379	0	40	CIAB	
Cc1ccc([C@H]2CC(=O)N(c3ccccc3)C(=N)S2)cc1	28296501	OFKUGOLETWORGS-OAHLLOKOSA-N	296.395	4.141	0	40	CIAB	
Clc1ccc(CNc2cccc3[nH]ncc23)cc1Cl	37783874	WPAQZVYBKRGUJG-UHFFFAOYSA-N	292.169	4.482	0	40	CIAB	
O[C@H](c1cc(Cl)cc(Cl)c1)c1cccs1	40247607	DJHXUMLWBVCNDH-LLVKDONJSA-N	259.157	4.137	0	40	CIAB	
Cc1nc(Cl)c2scc(-c3ccccc3)c2n1	49848596	DKQPVMFGCLJZCH-UHFFFAOYSA-N	260.749	4.320	0	40	CIAB	
CCOc1ccc([C@H]2NN=C(c3ccc(C)cc3)S2)cc1	59431956	SKTKWAMIHZGVDK-KRWDZBQOSA-N	298.411	4.091	0	40	CIAB	
CCCCN1CCC[C@@H]1c1cccnc1N1CCCCC1	72216107	KJZBDSAABOERGZ-QGZVFWFLSA-N	287.451	4.009	0	40	CIAB	
CC(C)Sc1ncccc1[C@H]1CCCN1C(C)C	72217540	ITLOSWPSFIAXBT-CQSZACIVSA-N	264.438	4.127	0	40	CIAB	
CC(C)(C)c1ccc(-c2cc(C3(C(=O)O)CCC3)no2)cc1	72220602	SGNFJIGAHOQKJE-UHFFFAOYSA-N	299.370	4.145	0	40	CIAB	
CCC[C@@H](C)C(=O)c1sccc1Br	87630284	CGXVOEWWRALGQA-SSDOTTSWSA-N	261.184	4.130	0	40	CIAB	
C[C@@H](N[C@@H]1CC2(CCC2)Oc2ccccc21)c1cccnc1	95419426	ALHYKSMQCHIZQC-RHSMWYFYSA-N	294.398	4.179	0	40	CIAB	
CC1=CCC[C@H](C)[C@H]1CN(C)[C@H](C)c1ccccn1	108503221	ZLYLNQCODJGKTC-XHSDSOJGSA-N	258.409	4.067	0	40	CIAB	
Cc1c(C(=O)O)c2ccccc2n1Cc1ccc(Cl)cc1	169340528	FSDDTZNWXBVNCL-UHFFFAOYSA-N	299.757	4.350	0	40	CIAB	
Fc1cc(Cl)ccc1Nc1nc2ccccc2o1	199811667	KQGMBYZVMOAJTO-UHFFFAOYSA-N	262.671	4.364	0	40	CIAB	
Cc1cc(C)c([C@H](C)NC(=O)c2ccccc2F)cc1C	223400909	OBMBICXLMFRDSW-AWEZNQCLSA-N	285.362	4.242	0	40	CIAB	
CC[C@H](NC(=S)Nc1ccncc1)c1ccc(C)cc1C	225717446	KGVUZELUMUWZHZ-INIZCTEOSA-N	299.443	4.136	0	40	CIAB	
Cc1ccc2c(C)c(C(=O)Nc3cnccc3C)oc2c1	526052265	MJACPHWBZYHMKJ-UHFFFAOYSA-N	280.327	4.005	0	40	CIAB	
COc1ccc(-c2c(C)c3cc(C)ccc3oc2=O)cc1	58036	QYJVFGVQGIIYBM-UHFFFAOYSA-N	280.323	4.085	0	40	CIAB	biogenic
CC(C)Nc1nc(-c2ccccc2F)nc2ccccc12	269164	SDYGTYHWPRCCRO-UHFFFAOYSA-N	281.334	4.256	0	40	CIAB	
O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCCC1	362135	BCLMENCYPRHQAM-UHFFFAOYSA-N	294.807	4.469	0	40	CIAB	
O=C(CC(c1ccccc1)c1ccccc1)NC1CCCC1	1097952	HEYNZSIUSILYOQ-UHFFFAOYSA-N	293.410	4.267	0	40	CIAB	
S=C(S)c1ccc2cc(C(=S)S)ccc2c1	2519520	WIBDAOWSHIFCCW-UHFFFAOYSA-N	280.464	4.050	0	40	CIAB	
Cc1ccn2c(Br)c(-c3ccccc3)nc2c1	4002894	SQDVNPARUSXVHY-UHFFFAOYSA-N	287.160	4.072	0	40	CIAB	
CC(C)=C[C@@H]1Oc2ccccc2[C@@H]2O[C@H](C)[C@@H](C)[C@@H]12	4026164	AMUXLNCGHIVWHK-XYFLEOOXSA-N	258.361	4.126	0	40	CIAB	biogenic
CCCN1C(=O)C(C)=C(C)[C@H]1c1c(C)n(C)c2ccccc12	4749248	BORFDGLGNGZYNG-SFHVURJKSA-N	296.414	4.116	0	40	CIAB	
O=C(Nc1ccccc1)c1ccc(COc2ccccc2)o1	5013663	NWLSODSXEZDKOL-UHFFFAOYSA-N	293.322	4.111	0	40	CIAB	
CCCNCc1cc(Cl)ccc1OCc1ccccc1	6430886	AWAKTVOIIPUUHT-UHFFFAOYSA-N	289.806	4.419	0	40	CIAB	
Cc1ccc(-c2ccc(C(=O)Nc3cccnc3)o2)cc1C	6613902	HPGQUPJEEHOIPC-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Cc1ccc(CNC(=O)CCc2ccc(C(C)C)cc2)cc1	10338528	VPEXKCGBVFCJFH-UHFFFAOYSA-N	295.426	4.367	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1cc(-c2ccccc2)on1	11916730	GMVWEFSTHXBDHZ-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
CCc1ccccc1NC(=S)N[C@H](C)c1ccccc1	13789131	QLKCOYWIQKJYAT-CYBMUJFWSA-N	284.428	4.297	0	40	CIAB	
Cc1[nH]c2ccccc2c1[C@@H](CC(=O)O)c1ccccc1	16918521	MKYLJCFSAZDNBZ-HNNXBMFYSA-N	279.339	4.083	0	40	CIAB	
Fc1ccc(NCc2ccc(Br)cc2)c(F)c1	19951685	OKSPJBINBZZKSU-UHFFFAOYSA-N	298.130	4.339	0	40	CIAB	in-vitro
Cc1cc(F)ccc1NCc1ccc(F)c(F)c1	19960998	ZARAGMQPTRHGFT-UHFFFAOYSA-N	251.251	4.024	0	40	CIAB	
CCSc1ccccc1NC(=O)CCc1ccccc1	44901436	LIPDHGWEIWHZTI-UHFFFAOYSA-N	285.412	4.370	0	40	CIAB	
Clc1ccc([C@@H]2NCCc3ccccc32)cc1Cl	70209428	UOWYFERBGSCIER-HNNXBMFYSA-N	278.182	4.229	0	40	CIAB	
CCN(CC)Cc1c(C2CCCC2)[nH]c2ncccc12	72393368	RGGRJUKDGSSCEQ-UHFFFAOYSA-N	271.408	4.062	0	40	CIAB	
FC(F)(F)c1cccc2nc(Br)sc12	95950042	ZFOXPPCBVRWCJC-UHFFFAOYSA-N	282.084	4.078	0	40	CIAB	
O=Cc1cc(Cl)c(OC(=O)c2ccccc2)c(Cl)c1	98063949	IQWIMBFRICWJCX-UHFFFAOYSA-N	295.121	4.025	0	40	CIAB	
CCOc1ccc(CNc2ccccc2)cc1Cl	106948045	GWUBEBSSIUATNB-UHFFFAOYSA-N	261.752	4.351	0	40	CIAB	
CCc1ccc(CC)c(CNC(=O)c2ccc(C)cc2)c1	223232692	XMKDAVSJVQTSSE-UHFFFAOYSA-N	281.399	4.050	0	40	CIAB	
Cc1ccnc(Nc2cc(C(F)(F)F)ccc2F)c1	228948673	OJPHDXBZVZJMGS-UHFFFAOYSA-N	270.229	4.292	0	40	CIAB	
COc1ccc(NC(=S)Oc2ccc(Cl)cc2)cc1	98636	GDKDTRCYNOIIAU-UHFFFAOYSA-N	293.775	4.124	0	40	CIAB	
CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccccn2)cc1	363659	IWWHPNSDJQHYSL-CQSZACIVSA-N	282.387	4.022	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(C)cc2C)c(C)c1	557889	ZJNWEJKLJQQBHV-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
O=C(NC1CCCCC1)O[C@H]1C[C@@]23CCC[C@@H]2[C@@H]1CC3	1064252	NIVUAVHMNBXEKL-IVSAIRAKSA-N	277.408	4.014	0	40	CIAB	
CC1(C)C=Cc2c(ccc(C(=O)Cc3ccccc3)c2O)O1	1608500	MEKHIYITZDCFCS-UHFFFAOYSA-N	294.350	4.002	0	40	CIAB	
CCOP(=O)(OCC)C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C	1697670	BYGDBCMGZZOCDK-NWDGAFQWSA-N	288.324	4.018	0	40	CIAB	
CC[C@]1(COCc2ccccc2F)CCC(C)(C)O1	4104964	WUHXBAXZWLXJPI-MRXNPFEDSA-N	266.356	4.080	0	40	CIAB	
C=Cn1c(C(=O)C(F)(F)F)ccc1-c1cccs1	5377619	UAFHDAHNUKUUJZ-UHFFFAOYSA-N	271.263	4.062	0	40	CIAB	
O=C(Sc1nc2ccccc2[nH]1)c1ccc(Cl)cc1	5615231	QKRCZXHAOGFFLK-UHFFFAOYSA-N	288.759	4.149	0	40	CIAB	
CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccccc1	8390348	JZVORQXHAZDHAS-MRXNPFEDSA-N	283.371	4.100	0	40	CIAB	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cc3ccccc3[nH]2)C1	9303217	RPUJVSJHGXHSGV-AUUYWEPGSA-N	296.414	4.209	0	40	CIAB	
CNc1ccc(-c2nc3ccc(OC)cc3s2)cc1	13522710	ZTKDUAATMRBDMG-UHFFFAOYSA-N	270.357	4.014	0	40	CIAB	
CC[C@@H](C)NC(=O)N[C@H](CC)C12CC3CC(CC(C3)C1)C2	13745326	LKNPZWFXYQTDAE-CDJLDAARSA-N	292.467	4.079	0	40	CIAB	
CC[C@H](Oc1cccc(C)c1)C(=O)Nc1cc(C)ccc1C	14022453	XNSBZCUGBXIWPS-SFHVURJKSA-N	297.398	4.408	0	40	CIAB	
Cc1ccc(Cl)c(Oc2ccc(F)cc2N)c1	14629876	AGXCFKQGSRXMRF-UHFFFAOYSA-N	251.688	4.162	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)Cc1cccc(F)c1	15960621	IQSQYWVVHFWFLQ-UHFFFAOYSA-N	285.362	4.132	0	40	CIAB	
Cc1cc(C)cc(OCc2nc3ccccc3nc2C)c1	16269326	DKRHMVXSWVPOFG-UHFFFAOYSA-N	278.355	4.134	0	40	CIAB	
CCCc1nc2c(C)cc(-c3nc4ccccc4[nH]3)cc2[nH]1	21986109	SJDKRRCPDBARHK-UHFFFAOYSA-N	290.370	4.367	0	40	CIAB	in-vitro
Cc1c(C(=O)N2C[C@@H](C)C[C@@H](C)C2)sc2ccccc12	32777930	GZALRRRQLFHUPE-TXEJJXNPSA-N	287.428	4.328	0	40	CIAB	
CC(C)(C)C(=O)CCc1ccc(Br)cc1F	35285155	FVAJTNSLFJMZDQ-UHFFFAOYSA-N	287.172	4.136	0	40	CIAB	in-vitro
Cc1cc(Cl)c2cc(Br)cc(F)c2n1	37413063	ZUQUNBICVNSQMA-UHFFFAOYSA-N	274.520	4.098	0	40	CIAB	
Cc1cccc(C)c1N1C(=O)C(C)(C)[C@H]1c1ccccc1	38337690	DPCJTTXHIMOHKH-QGZVFWFLSA-N	279.383	4.418	0	40	CIAB	
CCc1ccc(CNC(=O)c2cc3c(s2)CCCC3)cc1	57416241	GPKDYPVIBLIXHO-UHFFFAOYSA-N	299.439	4.119	0	40	CIAB	
Cc1c(C2CC2)n[nH]c1NC(=O)c1ccc2ccccc2c1	64347450	UOZFMYBKWZFCIT-UHFFFAOYSA-N	291.354	4.001	0	40	CIAB	
O=C(NCc1ccc(F)cc1Cl)c1ccc(Cl)cc1	72331444	FAYMTUNJIVRGPQ-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
CCCCCCN(CCCCCC)C(=O)C1=CN=S=N1	101181264	YJPGBLRXAZUJCO-UHFFFAOYSA-N	297.468	4.280	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2ccccc2OC(C)C)cc1	219742156	HSCZROPZRWCYDK-HNNXBMFYSA-N	297.398	4.273	0	40	CIAB	
COc1cc2c(cc1C=O)[C@H](C)CC(C)(C)N2CC(C)C	223185111	JGXIZBJLEVJSCJ-CYBMUJFWSA-N	289.419	4.256	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)[C@H](C)Oc1ccccc1C	224413948	OYIXMGAQEGFKEE-HOTGVXAUSA-N	291.435	4.095	0	40	CIAB	
Cc1ccccc1C(=O)N[C@@H](C)Cc1cc2ccccc2o1	244969174	HCOGTCDUWNFIBS-AWEZNQCLSA-N	293.366	4.102	0	40	CIAB	
Oc1ccc([C@H](c2ccccc2)[C@@H](O)c2ccccc2)cc1	504321876	DKXUMJRKVWUHAI-PMACEKPBSA-N	290.362	4.258	0	40	CIAB	
CC(C)C[C@H](N)C1(c2cccc(Cl)c2F)CCC1	1772714946	HURYYVRITDJDLY-ZDUSSCGKSA-N	269.791	4.274	0	40	CIAB	
Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccccc1	32057	KZGXOWZWUCMPSO-UHFFFAOYSA-N	269.344	4.076	0	40	CIAB	
CCC1(CC)Nc2ccccc2C(=O)N1c1ccccc1	194817	OWQVYBRVADYDGU-UHFFFAOYSA-N	280.371	4.275	0	40	CIAB	
CC[C@]1(C)Nc2ccccc2-c2nc3ccccc3n21	539169	UWODESWYZAOQRO-QGZVFWFLSA-N	263.344	4.212	0	40	CIAB	
Cc1ccc(O)c(C(=O)c2ccc(Cl)c(Cl)c2)c1	1600350	POGCHIPMLALUQZ-UHFFFAOYSA-N	281.138	4.238	0	40	CIAB	
CC(C)OP(=O)(OC=C(Cl)Cl)OC(C)C	1719988	DCFCPSAOCWUVMF-UHFFFAOYSA-N	277.084	4.238	0	40	CIAB	
COc1ccc([C@H](CCNCc2ccco2)C(C)C)cc1	1774949	CEZREASKJKBBTE-GOSISDBHSA-N	287.403	4.208	0	40	CIAB	biogenic
Cc1ccc(SCC(=O)c2ccc(C)cc2)cc1	2156823	UGOAUWWJUZDURM-UHFFFAOYSA-N	256.370	4.278	0	40	CIAB	
CCCCCCNc1ncnc2c1[nH]c1ccc(C)cc12	2424811	UWPWNBWTMLWTDW-UHFFFAOYSA-N	282.391	4.412	0	40	CIAB	
COc1ccc(C(=O)CCc2ccc(C)cc2C)cc1	2517477	QSGZKXLWYVLHCF-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cn1c(-c2cccc(Cl)c2)cnc1NCc1ccccc1	4678720	DZCGYNNRDBQUEG-UHFFFAOYSA-N	297.789	4.353	0	40	CIAB	
O=C(Nc1cccc2ncccc12)c1cccc(Cl)c1	6649826	DCEDAHYQRKUTCP-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
C[C@@H]1CCCN(C2c3ccccc3-c3ccccc32)C1	6652590	TWDYWTJMXWKMEO-CQSZACIVSA-N	263.384	4.488	0	40	CIAB	
CC(C)(C)NCc1cccc(OCc2ccc(F)cc2)c1	6882579	UTRHESVELVZBFG-UHFFFAOYSA-N	287.378	4.293	0	40	CIAB	
CCCCCNCc1cc(Cl)cc(Cl)c1OC	7261255	GAHGUEXBQOVDBI-UHFFFAOYSA-N	276.207	4.282	0	40	CIAB	
Cc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]3C)n2)c(C)c1	8778350	XXVWVNGOZNSOKE-DGCLKSJQSA-N	286.400	4.021	0	40	CIAB	
Cc1cccc2cc(CNc3ccc(Cl)cc3)c(=O)[nH]c12	12492374	OJKMYIWYXVQHMD-UHFFFAOYSA-N	298.773	4.102	0	40	CIAB	
CCCCn1ccnc1C(=O)c1cc(Cl)cc(Cl)c1	12623905	XNIMQGUNSAYKCX-UHFFFAOYSA-N	297.185	4.221	0	40	CIAB	
COc1ccccc1[C@H](C)NCc1nc2ccccc2s1	20136107	GKSCBCPRBKLKKC-LBPRGKRZSA-N	298.411	4.156	0	40	CIAB	
CC(C)[C@@H](C)N[C@H](C)c1ccccc1Br	20523201	XJAPQHHCMRESGA-GHMZBOCLSA-N	270.214	4.144	0	40	CIAB	
Clc1ccc(CSc2cc(Cl)ncn2)cc1	33268050	WIULQNWXVSPBAB-UHFFFAOYSA-N	271.172	4.076	0	40	CIAB	
C[C@@H](NCC[C@@H]1CCCO1)c1ccc2ccccc2c1	38095457	ZLFKVPNSTQOQNM-KDOFPFPSSA-N	269.388	4.060	0	40	CIAB	
c1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CCCNC1	43472087	LWYCSDJJCQEQAF-CQSZACIVSA-N	296.439	4.289	0	40	CIAB	
Cc1cc(C=O)c(C)n1Cc1cccc2ccccc12	52061996	XBZXSIFAJLYRKV-UHFFFAOYSA-N	263.340	4.119	0	40	CIAB	
COc1ccc(C)c2sc(NCc3ccccc3)nc12	56900957	WQLNYROZZUNCHB-UHFFFAOYSA-N	284.384	4.225	0	40	CIAB	
Cc1ccc(C[S@](=O)Cc2c(F)cccc2Cl)cc1	58168098	OBNODEASZOENNQ-LJQANCHMSA-N	296.794	4.236	0	40	CIAB	
OC1=Nc2ccsc2[C@@H](c2ccsc2)SC1	71283238	ICHYBWLUDOTZOV-SNVBAGLBSA-N	267.400	4.234	0	40	CIAB	
Cc1cc2[nH]c(-c3cc(N)ccc3Cl)nc2cc1Cl	73634789	WICYYEPBFJJVEV-UHFFFAOYSA-N	292.169	4.427	0	40	CIAB	
COc1ccc2cc([C@H](C)N[C@@H]3CCO[C@@H](C)C3)ccc2c1	95459387	KAKZJSMFJAMEHX-SUNYJGFJSA-N	299.414	4.067	0	40	CIAB	
O[C@@H](c1ccccc1Br)C1CCCCCC1	95731306	MFEUWWGVHQUVAX-CQSZACIVSA-N	283.209	4.453	0	40	CIAB	
COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F	96124492	NCYGZVTUGJKWFI-UHFFFAOYSA-N	290.319	4.294	0	40	CIAB	
O=C1S/C(=C\Nc2ccc(F)cc2)c2ccccc21	100417127	IYHYRRCIFOJKIO-ZROIWOOFSA-N	271.316	4.123	0	40	CIAB	
Oc1cccc(O)c1/N=N/c1ccccc1Br	101110438	KUAGGHFBLRCOFW-CCEZHUSRSA-N	293.120	4.276	0	40	CIAB	
CSc1ccccc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	104703573	WELKGDHWXFOICH-RWMBFGLXSA-N	275.417	4.173	0	40	CIAB	
Cc1ccccc1COc1c(Cl)cc(CO)cc1Cl	216848613	IBZNVDYJLWIYAV-UHFFFAOYSA-N	297.181	4.373	0	40	CIAB	
CC[C@H](C)Oc1ccc2c(c1)c(CN)c(C)n2CC(C)C	223757914	DWQAAFYVKULGJS-ZDUSSCGKSA-N	288.435	4.242	0	40	CIAB	
CCCOc1c(Cl)cc(Cl)c2cccnc12	225392462	LBADQBPHNCPCJS-UHFFFAOYSA-N	256.132	4.330	0	40	CIAB	
O=C(NCc1ccccc1Cl)c1ccc2c(c1)CCCC2	225628022	PJALNCUBXPSPDJ-UHFFFAOYSA-N	299.801	4.149	0	40	CIAB	
C[C@H](NC(=O)c1cccs1)c1cccc2ccccc12	356886	ZWBGFNRBSIAMLZ-LBPRGKRZSA-N	281.380	4.392	0	40	CIAB	
CCOc1c(C)cc(Cc2ccc3c(c2)OCO3)cc1C	1581570	IDHULBXVNDPLGO-UHFFFAOYSA-N	284.355	4.022	0	40	CIAB	
CCCCC(C(=O)O)(c1ccccc1)c1ccccc1	1632663	LNRZCHCAPUVAOP-UHFFFAOYSA-N	268.356	4.248	0	40	CIAB	
CC1=C[C@H](C)[C@H]2CO[C@H](CCc3ccccc3)[C@@H]1[C@@H]2C	2139318	UVNGGCOBGXQNNU-QWRYSRLRSA-N	270.416	4.483	0	40	CIAB	biogenic
Cc1ccc(C)c(CCC(=O)c2ccccc2F)c1	2517554	ITMUOMVKFVIXRI-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
S=C(CC(=S)Nc1ccccc1)Nc1ccccc1	2572835	DTFFRDLIPHWQRR-UHFFFAOYSA-N	286.425	4.256	0	40	CIAB	
Cc1ccc(N[P@](C)(=O)Oc2ccccc2F)cc1	3177047	BUFLMTMYKNEVRD-LJQANCHMSA-N	279.251	4.448	0	40	CIAB	
O=C(Cc1cccc(F)c1)Nc1ccc(C(F)(F)F)cc1	3429695	OOEYSLDUGITTTP-UHFFFAOYSA-N	297.251	4.026	0	40	CIAB	
O=C(N[C@@H]1CCCc2ccccc21)c1cc2c(s1)CCC2	5950990	LOSBEGSMVBJLJN-OAHLLOKOSA-N	297.423	4.044	0	40	CIAB	
Cc1cc(Cl)cc(C)c1NC(=O)NC1CCCCC1	6281043	WERAQTMETKIACD-UHFFFAOYSA-N	280.799	4.411	0	40	CIAB	
Clc1ccccc1CNC/C=C/c1ccccc1	6889620	RNGMTKWFXRIVDT-RMKNXTFCSA-N	257.764	4.143	0	40	CIAB	
CCOc1ccccc1NC(=O)c1cc(Cl)ccc1F	8924775	SZQOSEQRUBYZKI-UHFFFAOYSA-N	293.725	4.130	0	40	CIAB	
Cc1c(C(=O)Nc2ccncc2)oc2ccc(Cl)cc12	12533555	ZTJRGICCULRCFD-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
Cc1cccc(C)c1NC(=S)N[C@@H](C)c1ccccc1	13788847	NPKBUJXYCAWHML-AWEZNQCLSA-N	284.428	4.351	0	40	CIAB	
Cc1ccc(Oc2ccc(N)c(C(F)(F)F)c2)cc1	14630415	ZZOPSTJCAIMQLG-UHFFFAOYSA-N	267.250	4.388	0	40	CIAB	
CCc1ccc(O[C@@H](C)CNc2ccc(F)cc2)cc1	19737684	YFVBAXWLFNBGMF-ZDUSSCGKSA-N	273.351	4.268	0	40	CIAB	
Nc1cc(-c2nc3cccc(Cl)c3[nH]2)ccc1Cl	20156639	KAFBRDPBVSVCGF-UHFFFAOYSA-N	278.142	4.119	0	40	CIAB	
O=c1ccc2cc(Cc3ccccc3)c(Cl)cc2o1	30714811	XQDKZICSIQAIKD-UHFFFAOYSA-N	270.715	4.037	0	40	CIAB	
FC(F)(F)c1ccc(-c2nc(-c3ccccc3)no2)cc1	36614287	JFJJBJKKRQTYSD-UHFFFAOYSA-N	290.244	4.422	0	40	CIAB	
C/C=C\[C@@]1(OC(=O)c2ccccc2)C[C@H]2CCCC[C@@H]21	38185607	STSGVNZJFQQJBS-OTDBUDDUSA-N	270.372	4.368	0	40	CIAB	
COc1ccccc1Nc1nc2ccccc2nc1Cl	40312256	GJQNTNWRNLPEMQ-UHFFFAOYSA-N	285.734	4.035	0	40	CIAB	
CC(C)CN1CCC[C@H]1c1ccc(NC2CCCC2)nc1	72213962	XKDVVFYAQPOXHA-KRWDZBQOSA-N	287.451	4.229	0	40	CIAB	
CCN(CC)c1ccc(SC(C)(C)C)c(C)n1	72224316	CNGMIHCEUMXAOM-UHFFFAOYSA-N	252.427	4.127	0	40	CIAB	
Fc1ccc(COc2ccccc2Br)cc1F	95915300	FLVVPXSYCLRTGY-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)c1ccc(F)c(F)c1	95916555	ZORMKEXANZBUNV-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
COc1cccc(C(=O)c2ccc3cc(OC)ccc3c2)c1	95917095	LIBHFOVIDVNDGE-UHFFFAOYSA-N	292.334	4.088	0	40	CIAB	
Brc1ccc(-c2cc(-c3ccco3)n[nH]2)cc1	216695725	ZXZJVPGPLOMNTA-UHFFFAOYSA-N	289.132	4.099	0	40	CIAB	
O=C(NC1CCCCCCC1)c1ccc2c(c1)CCCC2	225631196	RTFGESIZPDRUPL-UHFFFAOYSA-N	285.431	4.408	0	40	CIAB	
CCc1cc(C(=O)Cc2cccs2)ccc1Cl	575359240	XHBMTROKNGXGQI-UHFFFAOYSA-N	264.777	4.389	0	40	CIAB	
Cc1nc2sc3c(Cl)ncnc3c2c2c1CCCC2	356624	VXIHFXFQAHAUGK-UHFFFAOYSA-N	289.791	4.080	0	40	CIAB	
Cc1cccc2sc(NC(=O)/C=C/c3ccccc3)nc12	567697	WVRRLYQSVYBXJY-ZHACJKMWSA-N	294.379	4.257	0	40	CIAB	
CC1=CC[C@H]2C[C@@H]1[C@H](c1ccccc1O)OC2(C)C	1229986	LIKHVQFAUNUPDS-NOLJZWGESA-N	258.361	4.215	0	40	CIAB	
Cc1c(C(=O)N[C@@H](C)c2ccccc2)oc2ccccc12	3164504	PKCRWVHTHCWGBR-ZDUSSCGKSA-N	279.339	4.232	0	40	CIAB	
CCc1ccc(C(=O)Nc2ccc(C)cc2C)cc1	3482528	YDZFWKSLYYYQFS-UHFFFAOYSA-N	253.345	4.118	0	40	CIAB	
CC[C@]1(C)Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21	4301343	UXNWAHCIYVFTLM-HKUYNNGSSA-N	292.382	4.356	0	40	CIAB	
O=C(c1cccc(F)c1)c1cc2cc(Cl)ccc2[nH]1	4771801	HGUNDWIOAQVGST-UHFFFAOYSA-N	273.694	4.191	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1cc2sccc2n1C	4971085	PDIZYMWQSBLUQG-UHFFFAOYSA-N	298.411	4.363	0	40	CIAB	
CN(C)c1ccc(C(=O)[C@H]2CCCC(C)(C)C2)cc1	5389762	TVEULMIMTRRNBH-AWEZNQCLSA-N	259.393	4.152	0	40	CIAB	
CC(C)c1ccc(NC(=O)Cc2ccccc2F)cc1	6540787	IAAJRMVCFSRYFL-UHFFFAOYSA-N	271.335	4.130	0	40	CIAB	
CSc1cccc(NC(=O)c2cccc3cccnc23)c1	7990372	NCLOVGKMKKJEBH-UHFFFAOYSA-N	294.379	4.209	0	40	CIAB	
Cc1ccc([C@H]2Nc3ccccc3C(=O)N2C2CC2)c(C)c1	12742871	LBHSLOUMVXFQDU-SFHVURJKSA-N	292.382	4.032	0	40	CIAB	
CSc1ccccc1NC(=O)CCCc1cccs1	12971669	GPGLSIAYKNJQII-UHFFFAOYSA-N	291.441	4.431	0	40	CIAB	
Cc1cccc(CSCC(=O)Nc2ccc(C)c(C)c2)c1	19647741	AMBMGOFKDPIGJK-UHFFFAOYSA-N	299.439	4.484	0	40	CIAB	
COc1ccccc1CNCCCCCCC(C)C	21031374	AJZVQIJELOEBQL-UHFFFAOYSA-N	263.425	4.391	0	40	CIAB	
Cc1occc1C(=O)Nc1ccccc1SC(F)F	21706224	XGVAIHRNROBMKZ-UHFFFAOYSA-N	283.299	4.155	0	40	CIAB	
FC(F)(F)c1ccc(-c2cc3ccncc3[nH]2)cc1	22014901	QGKYNZWMNUTCSE-UHFFFAOYSA-N	262.234	4.249	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1C(=O)c1cc2ccccc2s1	23298855	GKVQNKQZGHTKFB-GFCCVEGCSA-N	293.391	4.493	0	40	CIAB	
CN(Cc1ccccc1Cl)c1nc2ccccc2o1	25249643	DRMKOSKJSLHIHP-UHFFFAOYSA-N	272.735	4.118	0	40	CIAB	
Cc1c(NC(=O)c2ccccc2)cc(Cl)c(O)c1Cl	26787147	DMTUXLRSHOJVMM-UHFFFAOYSA-N	296.153	4.260	0	40	CIAB	
C/C=C/[C@@]1(OC(=O)c2ccccc2)C[C@H]2CCCC[C@@H]21	33937586	STSGVNZJFQQJBS-WEXPIADCSA-N	270.372	4.368	0	40	CIAB	
COc1ccc(C)cc1[C@H](C)NC[C@@H]1CC=CCC1	35015145	QKHGLSBTEYKATR-LSDHHAIUSA-N	259.393	4.011	0	40	CIAB	
O=C(Nc1ncc(-c2ccccc2)s1)[C@H]1CC=CCC1	47543013	BNVAFRGIEXVPPU-ZDUSSCGKSA-N	284.384	4.105	0	40	CIAB	
O=C(/C=C/c1cc2cc(Cl)ccc2o1)NC1CCCC1	67340044	VUDHLGSALOLLRW-SOFGYWHQSA-N	289.762	4.158	0	40	CIAB	
CC(C)CN1CCCC[C@@H]1c1ccc(NC2CCC2)nc1	72213860	SMHOCCIDDJVLMV-QGZVFWFLSA-N	287.451	4.229	0	40	CIAB	
CC[C@@H](N)c1cnc(SC2CCCCC2)cc1C	72223845	SGTSIJXBQDKNLY-CQSZACIVSA-N	264.438	4.225	0	40	CIAB	
CCC[C@H](C)C/C(C)=C/C(C)(C)[C@@H]1CC(=O)N(CC)C1=O	104356015	XKMROZHMCQRPFJ-IJUARFSTSA-N	293.451	4.180	0	40	CIAB	
C[C@@H]1[C@@H](NC(=O)CCc2c[nH]c3ccccc23)CCC[C@H]1C	104720007	BAOGBLAGVWELRM-KEYYUXOJSA-N	298.430	4.041	0	40	CIAB	
CCC(CC)C(=O)c1ccc(OC(F)(F)F)cc1	168655572	DWFPKOIHRRBRGU-UHFFFAOYSA-N	260.255	4.204	0	40	CIAB	
C[Si](C)(C)CN(Cc1ccccc1)C[Si](C)(C)C	169909683	BPSRTBHGLKFZDK-UHFFFAOYSA-N	279.576	4.243	0	40	CIAB	
CCOc1ccc(C(=O)N[C@@H](C)c2ccccc2C)cc1C	223990428	NBTMWZKDFHQXDB-HNNXBMFYSA-N	297.398	4.193	0	40	CIAB	
CCCC(CCC)C(=O)c1ccc(F)c(OC)c1	575357752	VGOSKVCVPBBBLK-UHFFFAOYSA-N	252.329	4.233	0	40	CIAB	
Cc1cc(C)c(C(=O)Oc2c(C)cccc2C)c(C)c1	129575	WQDLYAOPAZKUBH-UHFFFAOYSA-N	268.356	4.448	0	40	CIAB	
S=C(c1ccc2ccccc2c1)N1CCCCC1	339245	BWSMHXNTWBVASF-UHFFFAOYSA-N	255.386	4.001	0	40	CIAB	
Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)cc1C	1060583	OSUAHUMJPBHFKV-MYMYQCDVSA-N	284.399	4.226	0	40	CIAB	
COc1cc2c(cc1[C@H](C)c1ccc(Cl)cc1)OCO2	1584152	KLMRJBCCRNQPHE-SNVBAGLBSA-N	290.746	4.229	0	40	CIAB	
Cc1csc(NC(=O)c2c(Cl)cccc2Cl)n1	2767758	QXLCCVGQXQSLIS-UHFFFAOYSA-N	287.171	4.011	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)Cc1ccccc1Cl	3553849	DEBYRBZXZLYACK-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
CC(C)Oc1ccc([C@@H](CCN)Cc2ccccc2)cc1	4041497	PWJVIIWTUGCWHL-SFHVURJKSA-N	283.415	4.149	0	40	CIAB	biogenic
Cc1ccc(Cl)cc1NC(=O)c1ccc(F)cc1F	5511902	LTKCNAKMSFPGPP-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
C[C@H]1CC2=C(C[C@]1(C)[C@]1(C)NCCO1)C(C)(C)CCC2	5533342	FQJQKNKQNJSHCA-DOPJRALCSA-N	277.452	4.265	0	40	CIAB	
Cc1cc2occ(CC(=O)Nc3ccc(F)cc3)c2cc1C	5558732	WCJALEAAJGFKLU-UHFFFAOYSA-N	297.329	4.370	0	40	CIAB	
Cc1ccccc1CSc1nc2ccccc2o1	6318957	TWZWJUIFWQRSEJ-UHFFFAOYSA-N	255.342	4.429	0	40	CIAB	
Oc1ccc(Cl)cc1-c1cc(C(F)(F)C(F)F)no1	6505499	PDGANJZDCRNMAN-UHFFFAOYSA-N	295.619	4.058	0	40	CIAB	
CCC[C@@H](C)NC(=O)c1ccccc1SC(C)C	8498570	JXEPDHZCTXNODG-GFCCVEGCSA-N	265.422	4.106	0	40	CIAB	
O=C(Nc1ccc2ncsc2c1)c1ccc(Cl)cc1	10217139	XDQZVXFBSZVVKS-UHFFFAOYSA-N	288.759	4.202	0	40	CIAB	
O=C(O)[C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	11589000	AKRGELYVEBEVGH-AWEZNQCLSA-N	295.165	4.404	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@H](C)Oc2cc(C)ccc2C)c1	13710200	OPMYYGONNNJBOX-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
O=C(Nc1cccc2c1CCCC2)c1cc(F)ccc1F	16430899	YTAABMVOIBVUBA-UHFFFAOYSA-N	287.309	4.096	0	40	CIAB	
Cc1ccc(CNc2nc3ccccc3s2)cc1	21811244	IEZRJVVNXFFLSE-UHFFFAOYSA-N	254.358	4.217	0	40	CIAB	
CC(C)=CC(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1	23981875	WZNTVXBYVNKPSI-VIFPVBQESA-N	272.175	4.137	0	40	CIAB	
CCN(C(=O)c1ccccc1Cl)c1cccc(C)c1	32603726	YFBNVKAYRHEGFA-UHFFFAOYSA-N	273.763	4.315	0	40	CIAB	
COc1ccc(OCc2ccccc2Br)cc1	42205722	ZOXAWTKKYGHONO-UHFFFAOYSA-N	293.160	4.037	0	40	CIAB	
COc1ccc(OC)c([C@H]2CCCN2Cc2ccccc2)c1	61798936	JJJPOTZLSNZTPB-GOSISDBHSA-N	297.398	4.041	0	40	CIAB	
CC[C@H](C)Nc1ccc([C@H]2CCCN2CC(C)C)cn1	72213512	YMXKXDZFMYZWNM-GOEBONIOSA-N	275.440	4.085	0	40	CIAB	
Fc1ccccc1[C@H]1CCN1CCCOc1ccccc1	72308981	MBBFLDQFRFECHN-GOSISDBHSA-N	285.362	4.042	0	40	CIAB	
C[C@@H](c1ccco1)N(C)Cc1ccc2cc(F)ccc2n1	72397961	MXWZMQCNIRRMAR-LBPRGKRZSA-N	284.334	4.160	0	40	CIAB	
Cc1n[nH]c(C)c1CCCOc1cccc(C(C)C)c1	75278765	YKNFBWQGBZLAOU-UHFFFAOYSA-N	272.392	4.162	0	40	CIAB	
Cc1nc(Cl)cc(N2CC[C@@H](C)C[C@@H]2c2ccco2)n1	84271806	RRUIQUQAVKSMFP-ZYHUDNBSSA-N	291.782	4.009	0	40	CIAB	
O=C(Nc1sc2ccccc2c1Cl)N1CCCC1	84587787	BQGXPNRUWFAYGP-UHFFFAOYSA-N	280.780	4.182	0	40	CIAB	
Cc1cccc(COc2c(C=O)ccc(C)c2C)c1	95095146	LUCRPKOIZYTMCV-UHFFFAOYSA-N	254.329	4.003	0	40	CIAB	
Cc1nccn1CCCCOc1ccc(Cl)c(Cl)c1	95453230	MAWZFIUFFSTIHG-UHFFFAOYSA-N	299.201	4.358	0	40	CIAB	
COC(=O)c1ccc(OCc2cccc3ccccc23)cc1	146687344	GYIKELMJFIRPHK-UHFFFAOYSA-N	292.334	4.205	0	40	CIAB	
CC[C@@H](N[C@@H](CSC)c1ccccc1)c1ccncc1	163785473	PBKYDXLYCDLPBX-SJORKVTESA-N	286.444	4.227	0	40	CIAB	
Cc1ccc(CCC(=O)N2CCCc3ccccc32)cc1C	223715988	DBWYZCMULMALIT-UHFFFAOYSA-N	293.410	4.215	0	40	CIAB	
Cc1[nH]c2ccccc2c1[C@@H](c1cccnc1)N1CCCC1	75282	WDLIKRFAOYEFOI-LJQANCHMSA-N	291.398	4.057	0	40	CIAB	
Cc1cccc(Oc2ncnc3sc(C)c(C)c23)c1	121008	QAFIREFGLBGURD-UHFFFAOYSA-N	270.357	4.409	0	40	CIAB	
C/C=C/C(=O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C	209454	NXJIKOYNOGVTEY-BQYQJAHWSA-N	269.388	4.408	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)Cc1ccc(Cl)cc1	3553967	ZRZCPTBLASOLMV-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
Cc1cccc(CSc2nnc(C)n2-c2ccccc2)c1	4354903	QIOWKXIJRPFGFS-UHFFFAOYSA-N	295.411	4.176	0	40	CIAB	
Cc1ccc2nc(CSc3nc4ccccc4o3)cn2c1	5628650	APIGQPKFJXRDOT-UHFFFAOYSA-N	295.367	4.076	0	40	CIAB	
CCc1ccc2nc(NC(=O)[C@@H]3CC=CCC3)sc2c1	6881247	DHVGXUJWRCMAAH-GFCCVEGCSA-N	286.400	4.154	0	40	CIAB	
CCCCCNCc1cc(Cl)ccc1OCC	7261261	SPFFRZCWFDKZCC-UHFFFAOYSA-N	255.789	4.019	0	40	CIAB	
Cc1ccc(C)c(NC(=O)CCc2ccccc2F)c1	8267015	INRXNPXCVNJENT-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
CCCCNC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl	13329883	BDGGMBIWNQOCAL-VIFPVBQESA-N	289.206	4.154	0	40	CIAB	
Cc1ccc(SCC(=O)Nc2cc(C)ccc2F)cc1	15581755	SVJPKLDKAWYMKM-UHFFFAOYSA-N	289.375	4.173	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](C(=O)Nc2cc(C)ccc2C)C1(C)C	16467352	YILBPCRIKHDTKH-ZBFHGGJFSA-N	271.404	4.480	0	40	CIAB	
CCC[C@@H](C)N(C)C(=O)Nc1cccc2ccccc12	31099220	WSNLWSPMLGLYGF-CYBMUJFWSA-N	270.376	4.492	0	40	CIAB	
COc1cccc(-c2csc3[nH]cnc(=S)c23)c1	31933528	XRRVVOLTEYJWDY-UHFFFAOYSA-N	274.370	4.029	0	40	CIAB	
COc1ccc(Nc2nc3ccccc3s2)cc1F	37290883	FTJZZSUVIZIFTF-UHFFFAOYSA-N	274.320	4.188	0	40	CIAB	
Cc1cc(N)c2oc(-c3cccc(Cl)c3)nc2c1	41569168	ZGOJQABZXOOGGV-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
CCc1ccc(NC(=O)Nc2ccc(OC)c(F)c2)cc1	44844918	JTEGKZJWVUJOFK-UHFFFAOYSA-N	288.322	4.041	0	40	CIAB	
Cc1ccccc1OCCCOc1ccc2ncccc2c1	65205831	VHHAOOHVVLUWTQ-UHFFFAOYSA-N	293.366	4.391	0	40	CIAB	
CN1CCC[C@@H]1c1cccc(Cc2ccc(Cl)cc2)n1	72357521	KGAHVZZLMUUGDR-QGZVFWFLSA-N	286.806	4.093	0	40	CIAB	
Cc1ccc(C)c(-c2nc3c(C)cc(C)cc3[nH]2)c1	73638584	PHEAAWNCSMSKBJ-UHFFFAOYSA-N	250.345	4.464	0	40	CIAB	
Cc1nccn1CCCS[C@H](C)c1ccccc1F	89735701	DIZCZTWDFHGLQH-GFCCVEGCSA-N	278.396	4.215	0	40	CIAB	
CC(C)COc1ccc(Br)cc1Cl	95915385	KTYODRBXQGPKJH-UHFFFAOYSA-N	263.562	4.137	0	40	CIAB	
Clc1cc(Cl)c2nc(Br)sc2c1	95950016	JOWWHJWZSDCXRX-UHFFFAOYSA-N	282.977	4.366	0	40	CIAB	
Cc1ccc(F)c(NC(=O)c2cccc3c2CCCC3)c1	96171160	NGZYLODZOWZERP-UHFFFAOYSA-N	283.346	4.265	0	40	CIAB	
O=C(CC(=O)c1ccc2ccccc2c1O)c1ccccc1	100476725	SIVIDNLTOXSUIX-UHFFFAOYSA-N	290.318	4.001	0	40	CIAB	
CCCCN1CCC[C@@H]1c1ccc(N[C@H](C)CC)nc1	108368640	PCGQIUDEOIVOLH-GDBMZVCRSA-N	275.440	4.229	0	40	CIAB	
CSc1ccccc1Nc1nc2ccccc2o1	199811392	CXQLVLRMARQZMN-UHFFFAOYSA-N	256.330	4.293	0	40	CIAB	
CCOc1ccc(CNc2cnn(C3CCCC3)c2)cc1	256049874	BUVCBASVDIOKKJ-UHFFFAOYSA-N	285.391	4.009	0	40	CIAB	
Cc1ccc(-c2ccc3c(c2)C2(CCOCC2)CN3)cc1	1239479220	KVTMQWVCZGKQCB-UHFFFAOYSA-N	279.383	4.136	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc3ccccc3c2)oc1C	62620	RZWXIPHSWSQCFB-UHFFFAOYSA-N	265.312	4.302	0	40	CIAB	
CC(C)(C)c1cc(C(C)(C)O)c2c(c1)C(C)(C)OS2	1872037	NWTYVHJCUSCEJX-UHFFFAOYSA-N	280.433	4.484	0	40	CIAB	
COc1ccc(CCC(=O)c2ccccc2SC)cc1	2516553	WQRWVHGGQCGEPL-UHFFFAOYSA-N	286.396	4.233	0	40	CIAB	
CCCC(=O)Nc1nc(-c2ccc(Cl)s2)cs1	4075794	YKJDSCDAFUBVLW-UHFFFAOYSA-N	286.809	4.264	0	40	CIAB	
c1ccc2oc(C34CC5CC(CC(C5)C3)C4)nc2c1	5280522	LHARCASFSXFKGZ-UHFFFAOYSA-N	253.345	4.296	0	40	CIAB	
CCN(C(=O)Nc1c[nH]c2ccccc12)c1ccccc1	5299917	JAEQDUVAJLIWFF-UHFFFAOYSA-N	279.343	4.226	0	40	CIAB	
Cc1ccc(CSCC(=O)Nc2ccccc2C)cc1	6339440	BGEMRISNMFZNFE-UHFFFAOYSA-N	285.412	4.175	0	40	CIAB	
Fc1ccccc1CNCCCSc1ccccc1	6602846	YUBQDXVPTKHGTE-UHFFFAOYSA-N	275.392	4.098	0	40	CIAB	
Fc1ccc(NC(=S)N2CC[C@@H]3CCCC[C@H]3C2)cc1	7619079	MQBBEOWDDNTNDK-STQMWFEESA-N	292.423	4.035	0	40	CIAB	
Cc1ccc(F)c(NC(=S)Nc2ccc(F)cc2)c1	13840248	BHTNLZRNMMODRA-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
Clc1cccc(CNCCCn2ccc3ccccc32)c1	19231052	KJUZQZYSBAFXFY-UHFFFAOYSA-N	298.817	4.475	0	40	CIAB	
C[C@@H](NC1CCCC1)c1cccc(Br)c1	19883391	ZWNULXBVGWRADA-SNVBAGLBSA-N	268.198	4.042	0	40	CIAB	
O=c1oc2ccccc2cc1-c1ccc(F)c(Cl)c1	20160518	PADJVTBMPPULQC-UHFFFAOYSA-N	274.678	4.253	0	40	CIAB	
C[C@H]1C[C@H](C)CN(C(=O)c2ccc3c4c(cccc24)CC3)C1	24986720	ZKVOKMMDIFEDTJ-KBPBESRZSA-N	293.410	4.057	0	40	CIAB	
Cc1ccsc1C(=O)N[C@@H](C)Cc1cccc(Cl)c1	32930839	OXDXXHAVODPNGE-NSHDSACASA-N	293.819	4.071	0	40	CIAB	
CCc1ccc(/C(Cl)=C/C=[N+]2CCCCCC2)cc1	35586080	ZKCQUNATBNIELI-BOPFTXTBSA-N	276.831	4.486	0	40	CIAB	
CC(C)c1ccc(C(=O)CC2(CC(=O)O)CCCC2)cc1	40224417	YQSCSRFFSBSQSL-UHFFFAOYSA-N	288.387	4.418	0	40	CIAB	
CC(C)(c1ccccc1)c1ccc(OC[C@H]2CCNC2)cc1	42773148	HCJNLBXCKAAZJO-INIZCTEOSA-N	295.426	4.001	0	40	CIAB	
O=C(c1ccc(OCc2ccccc2)cc1)C(F)(F)F	43505025	OSXBYCLYYVYZOX-UHFFFAOYSA-N	280.245	4.011	0	40	CIAB	
Cc1ccccc1COc1cccc(C(=O)C(F)(F)F)c1	43505054	BSFPBQZDGDYIPD-UHFFFAOYSA-N	294.272	4.319	0	40	CIAB	
CC(C)(C)c1ccc(NC(=O)OCc2ccco2)cc1	59484661	DXEXRQPQIMXTFR-UHFFFAOYSA-N	273.332	4.326	0	40	CIAB	
FC(F)(F)C(F)(F)c1ccccc1Br	66312923	OLKGHFZDSFJNBZ-UHFFFAOYSA-N	275.014	4.103	0	40	CIAB	in-vitro
CCc1cccc(C)c1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	102500156	GDEPSNASBSOVNC-CWRNSKLLSA-N	271.404	4.322	0	40	CIAB	
FC(F)(F)C(F)(F)c1cc(Cl)nc(Cl)c1	169799062	ZLHWOLFCTCTYCM-UHFFFAOYSA-N	265.996	4.043	0	40	CIAB	
COc1ccc(C(=O)CCc2sccc2C)cc1F	199731961	AWAQQHTUVFTXHS-UHFFFAOYSA-N	278.348	4.020	0	40	CIAB	
CCOc1ccc(Cc2cc(C=O)ccc2Cl)cc1	220960947	XCZCQBMNBZEKTO-UHFFFAOYSA-N	274.747	4.142	0	40	CIAB	
O=C(O)[C@H](Cc1cccc(Cl)c1)Sc1ccccc1	225059910	MOHXSANETXEYEF-AWEZNQCLSA-N	292.787	4.128	0	40	CIAB	
CSc1ccc(-c2cc(=O)c3ccccc3o2)cc1	112021	JYAFOPOPHFBJLC-UHFFFAOYSA-N	268.337	4.182	0	40	CIAB	
CC(C)CCNC(=O)c1ccc(-c2ccccc2)cc1	361938	UBRIFAAONQMOLQ-UHFFFAOYSA-N	267.372	4.130	0	40	CIAB	
O=C(Nc1ccc(Cl)c(Cl)c1)C1CCCC1	362370	MLJAQEDTRDPEQF-UHFFFAOYSA-N	258.148	4.122	0	40	CIAB	
CC(=O)c1c(C)n(-c2ccc(C)cc2C)c2ccc(O)cc12	504044	PYGLUGHUMWIUMW-UHFFFAOYSA-N	293.366	4.464	0	40	CIAB	biogenic
CCSc1nc(SC)nc2sc3c(c12)CCCC3	520305	RVWKRLOHLYMKLI-UHFFFAOYSA-N	296.486	4.404	0	40	CIAB	
CCc1cccc2c(C=O)cn(Cc3ccc(F)cc3)c12	578831	YMHWYLURZUPVNU-UHFFFAOYSA-N	281.330	4.204	0	40	CIAB	
Cc1cc2n(n1)[C@@H](c1cccs1)Nc1c(C)cccc1-2	818110	PPCLYQFXMDCLBD-INIZCTEOSA-N	281.384	4.201	0	40	CIAB	
Cc1ccc(O)c(Cc2cccc(Br)c2)c1	1712842	VVPOJJNOEDUOGT-UHFFFAOYSA-N	277.161	4.054	0	40	CIAB	
Cc1ccc(NC(=O)c2c(C)oc3ccc(O)cc23)c(C)c1	4136952	COHYQBWXTUMKNQ-UHFFFAOYSA-N	295.338	4.316	0	40	CIAB	
Cc1cc(C)cc(N2C(=O)CSC23CCC(C)CC3)c1	6796605	LGJCKHVLILFVNZ-UHFFFAOYSA-N	289.444	4.290	0	40	CIAB	
Cc1cccc(NC(=O)c2cnc(Cl)c(Cl)c2)c1C	8705482	LNDKYZMOAJFOKX-UHFFFAOYSA-N	295.169	4.258	0	40	CIAB	
Cc1cc(Cl)nc(SCc2ccc(Cl)cc2)n1	13424483	PEOQAEXFMBEPJG-UHFFFAOYSA-N	285.199	4.384	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc3c4c(cccc24)CC3)c1	14052539	RKLJRTWMUIBOTP-UHFFFAOYSA-N	287.362	4.499	0	40	CIAB	
C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)Nc2ccccc2)o1	16202798	ZLAUADMNIGZZKB-HQBMLVTCSA-N	267.328	4.055	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)C2CCCCC2)c(C)c1	20035000	YJMARUHLDDHOPQ-CQSZACIVSA-N	259.393	4.061	0	40	CIAB	
CCC[C@H](O)c1nc2ccccc2n1Cc1ccc(C)cc1	20897563	ZJOOFRTXFYOLOR-SFHVURJKSA-N	294.398	4.227	0	40	CIAB	
Nc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)n1	21151078	UZQWOZPDRSBRPQ-UHFFFAOYSA-N	281.746	4.046	0	40	CIAB	
COc1ccc(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1	22538034	FLNDZKYKEJTZHW-OAHLLOKOSA-N	297.398	4.111	0	40	CIAB	
CSc1ccc([C@@H](C)NC(=O)c2cccc(C)c2)cc1	27167970	RDJMLASUCAOGQY-CYBMUJFWSA-N	285.412	4.208	0	40	CIAB	
O=C(Nc1ccc(SC2CCCC2)cc1)C1CC1	32809466	WYOHHYSBCCGYLZ-UHFFFAOYSA-N	261.390	4.070	0	40	CIAB	
CCCCc1ccc(C(=O)c2ccc(OC(C)=O)cc2)cc1	43209955	DESPSXZQBVIHMX-UHFFFAOYSA-N	296.366	4.186	0	40	CIAB	
Cc1ccsc1CN(C)CCOc1ccc(Cl)cc1	58016965	QCIVAOVLTLSJDY-UHFFFAOYSA-N	295.835	4.221	0	40	CIAB	
O=[S@](Cc1ccc(Cl)cc1)Cc1cccc(Cl)c1	58215124	UNFLMZJVDCSOLY-SFHVURJKSA-N	299.222	4.442	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(F)c(C)c2)cc1	71760577	QNRXJLIKHAGTQQ-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
CCCN1CCCC[C@H]1c1cccnc1SCC	72217200	MKAOKWLLFAGYIS-AWEZNQCLSA-N	264.438	4.131	0	40	CIAB	
CCCCN1CCCC[C@H]1c1cc(OC)ccc1OC	72221890	JSTRJJLJMBCARG-INIZCTEOSA-N	277.408	4.031	0	40	CIAB	
Cc1ccccc1C[S@](=O)[C@@H](C)c1ccc(F)cc1	78555980	PPZHNZUZEZGCNM-ORAYPTAESA-N	276.376	4.144	0	40	CIAB	
CC(C)c1nn(C)c(Cl)c1CNc1cccc(F)c1F	95450108	XVOVMJQQKIAHOQ-UHFFFAOYSA-N	299.752	4.087	0	40	CIAB	
CCc1ccccc1[C@H](O)c1cccc(Br)c1	95730218	RNSOZSPIIHPGSL-OAHLLOKOSA-N	291.188	4.093	0	40	CIAB	
Cc1ccc(C(=O)c2ccccc2C)cc1Br	95917164	WEHVEOSAZKSYEJ-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
Cc1ccc2c(c1)N[C@H](c1ccc(Cl)cc1)CO2	96531278	LHJOIPXLCNWZCP-AWEZNQCLSA-N	259.736	4.194	0	40	CIAB	
FC(F)(F)C[C@@H]1C2C[C@@]3(F)CC1(F)C[C@](F)(C2)C3	104954292	JCHUQDNUCDDHKT-PTMZYWAGSA-N	272.232	4.287	0	40	CIAB	
CCc1ccc(CC(=O)Nc2ccc(C)cc2C)cc1	223334884	PPIGMOJTNSFSEB-UHFFFAOYSA-N	267.372	4.047	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2ccc(OC(C)C)cc2)c1	225795699	IJVLJIGVUOGNMS-UHFFFAOYSA-N	283.371	4.343	0	40	CIAB	
O=Cc1cc(Cc2ccc(Cl)cc2)cc(Cl)c1O	570149	AGDDRDRYVNXKJQ-UHFFFAOYSA-N	281.138	4.102	0	40	CIAB	
CCOP(=O)(OCC)O[C@@H]1CCCC[C@@H]1SCC	1719961	XOYVJZYUINCQDU-NEPJUHHUSA-N	296.369	4.248	0	40	CIAB	
CSc1ccc(COc2ccc3ccc(=O)oc3c2)cc1	3493868	OIDVZKWRARHWIU-UHFFFAOYSA-N	298.363	4.094	0	40	CIAB	
COc1ccccc1Nc1nc2ccc(F)cc2s1	4061303	IPPYOOHKJIFCLQ-UHFFFAOYSA-N	274.320	4.188	0	40	CIAB	
C[C@@H](NC(=O)c1cc2c(s1)CCCC2)c1ccccc1	5171652	DAAJZUBKPZNCFP-GFCCVEGCSA-N	285.412	4.118	0	40	CIAB	
Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1ccccn1	5635779	GUBFFVKXUHXMJR-GFCCVEGCSA-N	296.395	4.235	0	40	CIAB	
CCC[C@@H](C(=O)Nc1nc2ccccc2[nH]1)c1ccccc1	6653542	LRXPWOISNORSOD-CQSZACIVSA-N	293.370	4.085	0	40	CIAB	
O=C(CCc1ccsc1)Nc1cccc(C(F)(F)F)c1	7210198	WALACMCRUSQXRN-UHFFFAOYSA-N	299.317	4.338	0	40	CIAB	
CSc1cccc(NC(=O)c2cn(C)c3ccccc23)c1	7940591	IMOILOPPFAIOEI-UHFFFAOYSA-N	296.395	4.153	0	40	CIAB	
CCCc1nn2cc(-c3ccc(C)c(C)c3)nc2s1	7994991	QMJAQSRKWCSLKL-UHFFFAOYSA-N	271.389	4.027	0	40	CIAB	
COc1ccccc1NC(=O)N[C@@H](C)c1cc(C)ccc1C	8371116	MUOGKIBMZOYRJC-AWEZNQCLSA-N	298.386	4.195	0	40	CIAB	
COc1ccccc1NC(=S)Nc1ccc(Cl)cc1	13786449	MJSMKOKJFKADNS-UHFFFAOYSA-N	292.791	4.158	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccccc2F)cc1F	13794280	YXRKDVSHVMBBRF-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
COc1ccc(C(=O)NC2CCC(C)CC2)c2ccccc12	15723695	XUPWJSZEJBJDIG-UHFFFAOYSA-N	297.398	4.157	0	40	CIAB	
Cc1noc(C)c1CN[C@H](C)c1cccc2ccccc12	20253282	VVQVARPNNIQMRX-GFCCVEGCSA-N	280.371	4.295	0	40	CIAB	
Cc1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1C	20417872	RDKFBHHNEIOHCX-UHFFFAOYSA-N	280.371	4.436	0	40	CIAB	
O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(F)c1	22564587	FHZGCDCLTLKCNP-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
Nc1cc(C(F)(F)F)ncc1-c1ccc(Cl)cc1	23408620	VKRNIGKVWXOSRX-UHFFFAOYSA-N	272.657	4.003	0	40	CIAB	
Cc1ccsc1CNC(=O)c1ccc(C(F)(F)F)cc1	25678447	VFUJOEAPDCIFFH-UHFFFAOYSA-N	299.317	4.005	0	40	CIAB	
CCCCNc1ncnc2sc(Nc3ccccc3)nc12	26896896	ITQWQHSOMIVOEA-UHFFFAOYSA-N	299.403	4.042	0	40	CIAB	
Cc1ccc([C@H](NC(=O)C2CCC2)c2ccccc2)cc1C	32986207	IZTOHQXYDIDLOE-LJQANCHMSA-N	293.410	4.309	0	40	CIAB	
Cc1ccnc(C(=O)c2cccc(Oc3ccccc3)c2)c1	45028611	KZPAVFSTPVOCRZ-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
Clc1ccc(Cc2nsc(Cl)n2)c(Cl)c1	47218902	XPTWAWKFWKKFDU-UHFFFAOYSA-N	279.579	4.089	0	40	CIAB	
Cc1nnc([C@@H](C)SCc2cccc(Cl)c2)o1	67874002	WZMVYZMMUKPIFD-MRVPVSSYSA-N	268.769	4.026	0	40	CIAB	
O=C(O)[C@@H]1C[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1	70452874	QSZLYUDBFNFURN-DTWKUNHWSA-N	297.137	4.442	0	40	CIAB	
CC(C)C(NC(=O)/C=C/c1ccccc1Cl)C(C)C	78582521	HODNFPRWDJJAGZ-MDZDMXLPSA-N	279.811	4.150	0	40	CIAB	
Cc1ccc(N)cc1-c1ccc(C(F)(F)F)cc1	90413804	YBKNKLBAXGCZDR-UHFFFAOYSA-N	251.251	4.263	0	40	CIAB	
CCOc1ccc(-c2nc(S)c(-c3ccccc3)[nH]2)cc1	101415942	YSTZTNXAVBRIHD-UHFFFAOYSA-N	296.395	4.431	0	40	CIAB	
CCC(=O)c1ccc(Br)c(C(F)(F)F)c1	161747677	WJNZSPZDGSURBR-UHFFFAOYSA-N	281.071	4.061	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@H](C)Oc1cc(C)ccc1C(C)C	223838569	IDJFUPJZYQHRLB-CABCVRRESA-N	291.435	4.191	0	40	CIAB	
Cc1cc(NC(=S)NC2CCCCCC2)ncc1Cl	224040871	TVBGVINMBIOEAL-UHFFFAOYSA-N	297.855	4.053	0	40	CIAB	
C[C@H](Sc1ncco1)c1nc2ccccc2n1C(F)F	225445066	JAUYVWTWDJIDLA-QMMMGPOBSA-N	295.314	4.273	0	40	CIAB	
O=C(CCCCCl)c1cc(F)c(Cl)c(F)c1	382672774	CICQOUVNGJMFGS-UHFFFAOYSA-N	267.102	4.210	0	40	CIAB	
CC[C@H](C)Sc1cc(Br)ccc1OC	388668052	FPJNDCZYTTYREI-QMMMGPOBSA-N	275.211	4.348	0	40	CIAB	
O=C(NC1(c2cccs2)CCCC1)c1cccs1	390826965	DDQWWBRCAMNFFP-UHFFFAOYSA-N	277.414	4.009	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)Oc1ccc2c(c1)CCC2	1676306	STNGJKLUUCCUEH-UHFFFAOYSA-N	287.746	4.440	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)Nc1ccc(F)cc1C	1732317	HYHOTDHNHYGDKN-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
O=C(OCc1ccccc1Cl)c1ccccc1Cl	1948596	DJPNWRDWJBYDNX-UHFFFAOYSA-N	281.138	4.350	0	40	CIAB	
Cc1ccc(C)c(SCC(=O)Nc2ccc(F)cc2)c1	3499291	YZGAMCWQHIGCFN-UHFFFAOYSA-N	289.375	4.173	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cccc(Cl)c2C)cc1C	3554122	NHNSNVSNQVCQIK-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
Clc1ccc(-c2nnc(NC3CCCC3)s2)cc1	4992810	LPADVXMBXWPBSK-UHFFFAOYSA-N	279.796	4.213	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2c(F)cccc2F)cc1	5638329	CWDIUVJBYKHCPH-UHFFFAOYSA-N	275.298	4.341	0	40	CIAB	
CSc1nc2ccc(F)cc2c(C)c1-n1cccc1	6043958	IFRMQAURVAKDPD-UHFFFAOYSA-N	272.348	4.195	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(F)c(F)c(F)c2F)cc1C	6650733	ZQFUWNZPIZVSTE-UHFFFAOYSA-N	297.251	4.112	0	40	CIAB	
COc1cccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1	6670036	IBVFEOJFRHKRLX-UHFFFAOYSA-N	294.354	4.046	0	40	CIAB	
Cc1cccc(N[C@H](C)C(=O)c2c[nH]c3ccccc23)c1C	7042146	ITHYCGCWXZNZCS-CQSZACIVSA-N	292.382	4.468	0	40	CIAB	
CC(C)Nc1ncc(-c2ccccn2)c(-c2cccs2)n1	12220247	RYXAWTBQMNCPTI-UHFFFAOYSA-N	296.399	4.087	0	40	CIAB	
Cc1nc2cc(NC(=O)c3ccc(C)c(C)c3)ccc2o1	12736917	JIAKALYWNKNADT-UHFFFAOYSA-N	280.327	4.005	0	40	CIAB	
CN(Cc1ccc2ccccc2c1)C(=O)c1ccsc1	12904648	KQILZJPDFAAYCT-UHFFFAOYSA-N	281.380	4.174	0	40	CIAB	
COC(=O)[C@]1(C)CC[C@@H](/C=C/c2ccccc2)C1(C)C	13405369	KIBWOROPKSAZGE-ILRDDGFCSA-N	272.388	4.315	0	40	CIAB	
CCCCCNC(=O)[C@@H](CC)Oc1ccc2ccccc2c1	19933743	JVVNRPUSYODFJD-GOSISDBHSA-N	299.414	4.304	0	40	CIAB	
O=C(CCNc1ccccc1)Nc1cccc2c1CCCC2	24442654	PSNYUJSPCBOVTD-UHFFFAOYSA-N	294.398	4.006	0	40	CIAB	
CSc1ccc([C@@H](C)NC(=O)c2ccccc2C)cc1	27168214	GVRXJEVGSDBTTQ-CYBMUJFWSA-N	285.412	4.208	0	40	CIAB	
CCCOc1ccccc1CNc1cccc(C)c1	32108808	BESNHMZGFWRIRD-UHFFFAOYSA-N	255.361	4.396	0	40	CIAB	
O=C(c1ccc(Oc2ccccc2)cc1)C1CCC1	36940488	ZSNJLLKKNOVNDY-UHFFFAOYSA-N	252.313	4.462	0	40	CIAB	
Nc1ccc(-c2nc3cccc(Cl)c3s2)cc1	37206056	OVKZSJHNHFBPAT-UHFFFAOYSA-N	260.749	4.199	0	40	CIAB	
Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1C(=O)O	37337509	PRZRLDGSVBNRSR-UHFFFAOYSA-N	295.363	4.484	0	40	CIAB	
Cc1ccc2nc(-c3ccc4nc(N)sc4c3)sc2c1	45923403	DEOIRBTYANBOHM-UHFFFAOYSA-N	297.408	4.464	0	40	CIAB	
Cc1noc(C)c1CN(C)[C@H](C)c1cccc(Cl)c1	52162359	MXHOSIPUALYSTM-LLVKDONJSA-N	278.783	4.138	0	40	CIAB	
C[C@@H]1C[C@@H]1C(=O)N[C@@H](CCc1ccccc1)c1ccccc1	71805105	WAWDGGPFVFIKCN-MNEFBYGVSA-N	293.410	4.133	0	40	CIAB	
Cc1cc([C@H]2CCCN2C(=O)OC(C)(C)C)cnc1Cl	72217778	ZIBXHXJLDLPGPQ-GFCCVEGCSA-N	296.798	4.115	0	40	CIAB	
CC[C@@H](N)c1cnc(SCc2ccccc2)c(C)c1	72222418	POZVQAAXPQOPRK-OAHLLOKOSA-N	272.417	4.092	0	40	CIAB	
O=C1[C@@H]2CC[C@H](C2)C1(Cc1ccccc1)Cc1ccccc1	104116938	VLKHJAWHRIJHMX-RTBURBONSA-N	290.406	4.457	0	40	CIAB	
CCc1ccc(CC(=O)N[C@@H](C)c2ccc(CC)cc2)cc1	224996831	FUOVEZBOPFGRFF-HNNXBMFYSA-N	295.426	4.231	0	40	CIAB	
CC(C)Oc1c(Cl)cc(C(C)(C)C)cc1C(=O)O	225283334	GJXNLVOTRNTQMA-UHFFFAOYSA-N	270.756	4.123	0	40	CIAB	
Cc1ccc2n1-c1ccccc1CN=C2c1ccc(F)cc1	225374618	JRMBXZRVOFFYQN-UHFFFAOYSA-N	290.341	4.276	0	40	CIAB	
O=C(NCCCc1cc2ccccc2o1)Nc1ccccc1	390832146	XQFRRYJUQDMDBY-UHFFFAOYSA-N	294.354	4.187	0	40	CIAB	
O=C(O)c1cccc(-c2ccc(C(F)F)s2)c1	575628816	AJUGNPVWQWKHFA-UHFFFAOYSA-N	254.257	4.051	0	40	CIAB	
Fc1cccc(SC(F)(F)F)c1Br	604221692	VYCXIAYZWPPRNX-UHFFFAOYSA-N	275.064	4.200	0	40	CIAB	
Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(=C2CC2)C3)c(C)c1	1775975384	FXLWDYIRUNEGLX-IRXDYDNUSA-N	281.399	4.161	0	40	CIAB	
CCCCCC[C@H]1OC[C@@]2(CO)[C@@H](C)[C@@H]1C(C)=C[C@H]2C	2139375	AUOVKGKQXRJJTJ-MDMSPXHWSA-N	280.452	4.183	0	40	CIAB	
COC(=O)c1c(Cc2cc(Cl)ccc2Cl)c[nH]c1C	3399226	IXVAKBNYHZNEIA-UHFFFAOYSA-N	298.169	4.007	0	40	CIAB	
Cc1cccc(NC(=O)N[C@H](C)CCc2ccccc2)c1	3434458	OAWLUSODTPLMDS-OAHLLOKOSA-N	282.387	4.138	0	40	CIAB	
CCc1cccc(NC(=O)Cc2ccc(C)c(C)c2)c1	3473061	QXFGYTIHBXCFMW-UHFFFAOYSA-N	267.372	4.047	0	40	CIAB	
CC(C)[C@@H]1CC[C@H](C)C[C@H]1NC(=S)Nc1ccccc1	4957400	XCAWOSGWRVANRL-CWRNSKLLSA-N	290.476	4.434	0	40	CIAB	
CCC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1	5421660	PDRCMRGBKDMKJN-UHFFFAOYSA-N	284.384	4.088	0	40	CIAB	
Cc1oc2cc(O)ccc2c(=O)c1-c1ccc(Cl)cc1	5955726	DNPNJSGZMIGJDM-UHFFFAOYSA-N	286.714	4.127	0	40	CIAB	biogenic
Cc1ccc2[nH]c(SCc3cccc(F)c3)nc2c1	6292090	NFGYYQYPRTVBSS-UHFFFAOYSA-N	272.348	4.303	0	40	CIAB	
Cc1cccc(NC(=S)NCCCc2ccccc2)c1C	6333792	ZBQIDFMEJBGFJK-UHFFFAOYSA-N	298.455	4.223	0	40	CIAB	
CC[C@@H](NC(=S)Nc1cccc(F)c1)c1ccccc1	8079235	ORDMFCVRRXLKAY-OAHLLOKOSA-N	288.391	4.263	0	40	CIAB	
C[C@H](NC(=O)c1csc2c1CC[C@@H](C)C2)c1ccccc1	11689774	DNXLHMQRTPEMBR-OLZOCXBDSA-N	299.439	4.364	0	40	CIAB	
CCOc1cccc(Oc2ccc(N)cc2Cl)c1	14630105	JIKVICMIHNVFGA-UHFFFAOYSA-N	263.724	4.113	0	40	CIAB	
CC(C)=C[C@H]1[C@@H](C(=O)Nc2ccc(C)cc2C)C1(C)C	16467621	YEFIHKSWLGFEPZ-HOCLYGCPSA-N	271.404	4.480	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(C(F)(F)F)cc2)cc1	17337640	HKBAAVQRNPGPDF-UHFFFAOYSA-N	293.288	4.195	0	40	CIAB	
FC(F)(F)c1cnc(NCc2ccccc2)c(Cl)c1	21060746	RZYQFEKQMSHUKO-UHFFFAOYSA-N	286.684	4.366	0	40	CIAB	
FC(F)(F)c1cccc(NCc2ccccc2)c1	21813034	LFFKRFUTMGWQPB-UHFFFAOYSA-N	251.251	4.318	0	40	CIAB	
COc1ccc(C(=C(F)F)c2ccc(F)cc2)cc1	21995402	UIWBQSPPJKRLLA-UHFFFAOYSA-N	264.246	4.490	0	40	CIAB	
CCOc1ccc(Cl)cc1CNCCc1ccccc1	22074360	FFDMYPMSELTNGX-UHFFFAOYSA-N	289.806	4.071	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)CCO3)cc1	31343413	OSDFWCMDBMLMNH-UHFFFAOYSA-N	295.382	4.171	0	40	CIAB	
O[C@H](c1ccc(F)cc1)c1cccc2ccccc12	38777403	YXOYRHMRZRODDL-QGZVFWFLSA-N	252.288	4.061	0	40	CIAB	
CCOc1ccc2cc(C(=O)c3ccccc3OC)oc2c1	40024858	IBXMTJMUUNJOMW-UHFFFAOYSA-N	296.322	4.071	0	40	CIAB	
COc1ccc2nccc(Nc3ccc(F)cc3)c2c1	41055451	LZFMKVCKWCNJJP-UHFFFAOYSA-N	268.291	4.126	0	40	CIAB	
O=C(Cc1cccs1)c1ccc(F)c(C(F)(F)F)c1	43566671	MTLKLKXFZYYGPL-UHFFFAOYSA-N	288.265	4.331	0	40	CIAB	
Nc1ccc2nc(Nc3nc4ccccc4s3)sc2c1	57352471	IRYCYHUSQOJEMQ-UHFFFAOYSA-N	298.396	4.232	0	40	CIAB	
Cc1ccc(NC(=O)C2C(C)(C)C2(C)C)cc1Cl	68741139	KSEXOFFDVXSPLL-UHFFFAOYSA-N	265.784	4.269	0	40	CIAB	
Cc1ccc(N(C)C(=O)c2ncoc2C(C)C)cc1Cl	79093315	DTWPZBNOMVVCNY-UHFFFAOYSA-N	292.766	4.036	0	40	CIAB	
CC(C)(C)c1nnc(CSCc2ccc(F)c(F)c2)o1	95412873	JLHONBUGQHBSBE-UHFFFAOYSA-N	298.358	4.079	0	40	CIAB	
C[C@H](NCc1cncn1C)c1ccc(Cl)c2ccccc12	185141751	ZTBNLSWPRMUCHB-LBPRGKRZSA-N	299.805	4.078	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(OC)c(C)c1)c1ccccc1C	223183746	GVOWKHURRCXAFA-KRWDZBQOSA-N	297.398	4.193	0	40	CIAB	
CCc1ccccc1NC(=O)Cc1ccc(Cl)cc1F	223384580	NJRBUHGRCBRDGR-UHFFFAOYSA-N	291.753	4.223	0	40	CIAB	
Cc1ccc(S[C@H](C)C(=O)NCC2=CCCCC2)cc1	223437832	FPGFSGCSFAXWSL-CQSZACIVSA-N	289.444	4.092	0	40	CIAB	
Cc1ccc2ccccc2c1[C@H](O)c1cccc(N)c1C	226294508	CNRYDLDYBWZIAT-LJQANCHMSA-N	277.367	4.121	0	40	CIAB	
COc1ccc(Br)c2scc(Cl)c12	228954379	KYPFISSTLXUZOM-UHFFFAOYSA-N	277.570	4.326	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3sc(C)nc3c2)cc1	408980069	UISYHNJQHBUJBB-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
C[C@H](c1ccco1)N(C(=O)c1cccs1)c1ccccn1	101698	LBMQXLTXCTWBCV-GFCCVEGCSA-N	298.367	4.144	0	40	CIAB	
COc1ccc(-c2onc3c2CCc2ccccc2-3)cc1	1720004	JMFNRXASKQIEGN-UHFFFAOYSA-N	277.323	4.116	0	40	CIAB	
C[C@H]1CCCC[C@@H]1NC(=O)C1(c2ccccc2)CCCC1	2512704	RQQBNEAXIOBZGD-RDJZCZTQSA-N	285.431	4.193	0	40	CIAB	
Cc1ccc2nc(NCc3ccccc3)sc2c1	3246512	AHBLYJKTDDCZIG-UHFFFAOYSA-N	254.358	4.217	0	40	CIAB	
Brc1cccc2sc(N3CCCCC3)nc12	4137857	RBUDLUXGKOQHFI-UHFFFAOYSA-N	297.221	4.049	0	40	CIAB	
O[C@@H](CC(Cl)(Cl)Cl)c1nc2ccccc2s1	4523731	ZAMATCXTOJEISM-ZETCQYMHSA-N	296.606	4.090	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)C[C@@H](C)c1ccccc1	5617622	LPVJBUHYDAUZAV-GFCCVEGCSA-N	271.335	4.266	0	40	CIAB	
CCOC(=O)[C@H](CC)Oc1cccc2c1oc1ccccc12	6001546	DGPPKXOTNPWVSK-AWEZNQCLSA-N	298.338	4.307	0	40	CIAB	
Cc1ccc(NC(=O)Cn2c(C)cc3ccccc32)c(C)c1	6964537	NWHVMLMRUKYDGU-UHFFFAOYSA-N	292.382	4.205	0	40	CIAB	
CC[C@H](NC(=O)Nc1ccccc1OC)c1ccc(C)cc1	7073873	UVVXNDYCZSNQGB-HNNXBMFYSA-N	298.386	4.276	0	40	CIAB	
CCCCNCc1c(OCC)ccc2ccccc12	7261611	GDCXOTYRIIQLNB-UHFFFAOYSA-N	257.377	4.128	0	40	CIAB	
O=C(Nc1ccc(-c2nccs2)cc1)[C@@H]1CC=CCC1	7985909	RQLGQRIPRQWXDO-GFCCVEGCSA-N	284.384	4.105	0	40	CIAB	
CCC/C=C(\CC)C(=O)OC[C@@H]1CC=CC[C@@H]1C	8618909	QMVXYQBDHSJUEV-RROHSHQHSA-N	250.382	4.268	0	40	CIAB	
CCC/C=C(\CC)C(=O)OC[C@H]1CC=CC[C@@H]1C	8618910	QMVXYQBDHSJUEV-BCQLDYGFSA-N	250.382	4.268	0	40	CIAB	
O=C(NCCC1CCCCCC1)c1ccc(Cl)cc1	10542441	GZPGRJFJNZMACA-UHFFFAOYSA-N	279.811	4.430	0	40	CIAB	
Cc1cc(C)c([C@H](C)NC(=O)Cc2ccccc2)cc1C	22537989	ZSDWFARFTMGREG-INIZCTEOSA-N	281.399	4.032	0	40	CIAB	
CC(C)c1ccccc1NC(=O)N(C)Cc1ccccc1	34031312	GTSASJMXAIIRFQ-UHFFFAOYSA-N	282.387	4.474	0	40	CIAB	
CC(C)c1ccc(C(=O)Nc2cccc([C@H](C)O)c2)cc1	35188811	XXKWHAVQNRVJIX-ZDUSSCGKSA-N	283.371	4.116	0	40	CIAB	
CCc1ccc([C@@H](O)c2ccccc2Br)cc1	40254915	YEPZXLANNUAPHP-OAHLLOKOSA-N	291.188	4.093	0	40	CIAB	
CCCCN(CC)Cc1ccccc1Br	42223038	IZQZTQCXOQSPEY-UHFFFAOYSA-N	270.214	4.071	0	40	CIAB	
Cc1ccc(-c2cc(-c3cccc(Cl)c3)nc(N)n2)cc1	71977586	LIEUAJPQEHJZCJ-UHFFFAOYSA-N	295.773	4.355	0	40	CIAB	
O=C(CCc1ccccc1)N1CCC(c2ccsc2)CC1	75157104	AWAJOZBMTMNYOJ-UHFFFAOYSA-N	299.439	4.087	0	40	CIAB	
Cc1nc(CNC(C)(C)c2ccc(F)cc2Cl)oc1C	79311730	ORAOQBYKPQTXMT-UHFFFAOYSA-N	296.773	4.109	0	40	CIAB	
CCCNC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2	103534187	QJSGVNHXKJPGPF-JZFKGDSASA-N	297.442	4.051	0	40	CIAB	
O=C(c1ccc(Cl)c(Cl)c1)N1CCc2ccccc21	35722	KWLAFLHFDMLAHB-UHFFFAOYSA-N	292.165	4.196	0	40	CIAB	
O=C1C[C@@H](c2ccc(F)cc2)Oc2c(Cl)cccc21	57881	RCFUXFVOANBNCN-AWEZNQCLSA-N	276.694	4.186	0	40	CIAB	biogenic
Cc1cc(Br)c(C)c(S)c1Br	112210	QJAFFMUDSOLEKY-UHFFFAOYSA-N	296.027	4.117	0	40	CIAB	
Cc1ccc(NCCc2noc(-c3ccc(C)cc3)n2)cc1	874714	PSKZQWMRKRFXQL-UHFFFAOYSA-N	293.370	4.008	0	40	CIAB	
S=C(Nc1cccc2ccccc12)NC1CCCCC1	3203281	YQNAYSUOOGCTIN-UHFFFAOYSA-N	284.428	4.459	0	40	CIAB	
Cc1ccc(C)c(OC(=O)c2ccc3ncsc3c2)c1C	3248857	VFFMJHKKMOOBRA-UHFFFAOYSA-N	297.379	4.441	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1)OC/C=C/c1ccccc1	4666280	FHMLSOXYEBHZSH-QPJJXVBHSA-N	286.758	4.139	0	40	CIAB	
Cc1ccc(C)c(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1	6085938	SAPHEVVVESHLIM-UHFFFAOYSA-N	298.430	4.394	0	40	CIAB	
CC1(C)[C@H](/C=C/c2ccccc2)CC[C@@]1(C)C(=O)O	6763575	JHNAXAWXCMJBGR-NZZWAHBWSA-N	258.361	4.227	0	40	CIAB	
CCOc1ccccc1NC(=O)c1ccc2c(c1)CCCC2	6789219	RQUZLVFTEPFVAG-UHFFFAOYSA-N	295.382	4.216	0	40	CIAB	
C[C@]12CC[C@H]3c4ccccc4CC[C@@H]3[C@@H]1CCC2=O	8299225	LGHBWDKMGOIZKH-OVWQWFNUSA-N	254.373	4.112	0	40	CIAB	
Cc1cnc(NC(=O)c2cc3cc(F)ccc3s2)s1	10624500	ASOVQWFPIARLFK-UHFFFAOYSA-N	292.360	4.058	0	40	CIAB	
CC(C)c1cccc(Oc2ccc(C(=O)O)cc2)c1	19233117	UZVIRTGDGUBKTR-UHFFFAOYSA-N	256.301	4.301	0	40	CIAB	
CCOc1ccc(CNc2cccc(C)c2C)cc1	19964227	RJNJXGOFOQJKQQ-UHFFFAOYSA-N	255.361	4.314	0	40	CIAB	
CSc1cccc(NC(=O)c2cc(Cl)ccc2O)c1	20011648	CCAGMYRSDZEHPD-UHFFFAOYSA-N	293.775	4.020	0	40	CIAB	
Cc1ccc(Nc2nc(=O)c3ccccc3s2)cc1C	21005829	IRQFKEIGGLUZFW-UHFFFAOYSA-N	282.368	4.017	0	40	CIAB	
CCC[C@@H](C)NC(=O)c1cc(C2CC2)nc2ccccc12	24977397	LFPAZFSCPJIPHZ-GFCCVEGCSA-N	282.387	4.031	0	40	CIAB	
Cc1ccc(S[C@H](C)C(=O)N(C)Cc2ccccc2)cc1	31852011	OFDYEFSSGJFUHM-OAHLLOKOSA-N	299.439	4.134	0	40	CIAB	
Cc1ccc(-c2cc(-c3ccc(F)cc3)[nH]n2)cc1	35242265	AOETYUUGRYIERQ-UHFFFAOYSA-N	252.292	4.191	0	40	CIAB	
Fc1cccc(-c2ccc(C(F)(F)F)nc2S)c1	47204710	VVYOPPBLIBMVMH-UHFFFAOYSA-N	273.254	4.195	0	40	CIAB	
CC1CCN(C(=O)CSc2ccc3ccccc3c2)CC1	57530494	HFSBIJJPCLNHCS-UHFFFAOYSA-N	299.439	4.190	0	40	CIAB	
Cc1ccc2c(C(F)(F)F)cc(Br)nc2c1	75895725	TWJGFWSXGHSNSI-UHFFFAOYSA-N	290.082	4.325	0	40	CIAB	
Clc1cccc(-c2cc(-c3cccs3)[nH]n2)c1	78374296	XUDRGSNZJJKSOP-UHFFFAOYSA-N	260.749	4.459	0	40	CIAB	
O[C@H](c1cccc(OC(F)(F)C(F)F)c1)C1CCCC1	95740196	LOWYHILZVZKDTI-LBPRGKRZSA-N	292.272	4.147	0	40	CIAB	
Clc1cccc(Cl)c1SCCC1CCNCC1	95908647	YRUPQAUDMRJJEY-UHFFFAOYSA-N	290.259	4.475	0	40	CIAB	
COc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)c(OC)c1	95916151	JNRWGWCLRFTWMP-UHFFFAOYSA-N	298.382	4.232	0	40	CIAB	
Cc1cc([C@@H](C)NCc2ncccc2C(F)(F)F)c(C)o1	97034388	OMFXDKOIQZXJSS-SNVBAGLBSA-N	298.308	4.161	0	40	CIAB	
CC[C@H](C)N[C@@H](C)c1ccc(OC2CCCC2)cc1	225169175	LHVCZHALPPOMRE-KBPBESRZSA-N	261.409	4.457	0	40	CIAB	
CC[C@H](c1ccccc1)c1nc(-c2ccc(OC)cc2)n[nH]1	642882545	KKTNQGZILDGQNW-MRXNPFEDSA-N	293.370	4.022	0	40	CIAB	
Cc1cc(C)c(COc2ccccc2Cl)cc1C=O	135435	VVSYSXDCDLGCIS-UHFFFAOYSA-N	274.747	4.348	0	40	CIAB	
Fc1ccccc1C(=S)Nc1ccccc1Cl	1682942	IQZSHRHKGRVTHM-UHFFFAOYSA-N	265.740	4.267	0	40	CIAB	
CCN(CC)CC[C@H](O)c1ccc2c(c1)[nH]c1ccccc12	1710639	KPILBBGMVXWUTJ-IBGZPJMESA-N	296.414	4.086	0	40	CIAB	
CCOP(=O)(CSCCc1ccccc1)OCC	1736356	WSRAUQWOVAKDJC-UHFFFAOYSA-N	288.349	4.186	0	40	CIAB	
CC(C)c1ccc(NCc2nnc(-c3ccccc3)o2)cc1	4513650	DOHWYEZWGYSSTJ-UHFFFAOYSA-N	293.370	4.472	0	40	CIAB	
O=C(CSCc1cccc(Cl)c1)Nc1ccccc1	5236362	XHOJEOYIZAALPK-UHFFFAOYSA-N	291.803	4.212	0	40	CIAB	
O=C(O)c1oc2ccccc2c1/C=C\c1ccccc1	5493309	VENJYWDQNYZPFU-KHPPLWFESA-N	264.280	4.301	0	40	CIAB	
CCc1ccc2oc(-c3ccc(N)cc3Cl)nc2c1	5674428	SHEMLTKGTFWLNG-UHFFFAOYSA-N	272.735	4.293	0	40	CIAB	
Cc1cccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)c1	5937690	JIHTYRLPANBQGK-MDZDMXLPSA-N	289.334	4.412	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(Cl)ccc2F)c(C)c1	7070311	NBHBDSLLLIJQNB-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
CCCCCCNCc1cc(Cl)c(OC)c(OCC)c1	7260966	UWZZOJJFDZWPIH-UHFFFAOYSA-N	299.842	4.417	0	40	CIAB	
CCc1ccc(C(=O)N[C@@H](C)c2cc3ccccc3o2)cc1	12927159	QDENACCNWXJUMS-ZDUSSCGKSA-N	293.366	4.486	0	40	CIAB	
Cc1ccc(NC(=O)N2c3ccccc3C[C@@H]2C)cc1F	13320339	KDZMAOJACCOETK-LBPRGKRZSA-N	284.334	4.117	0	40	CIAB	
CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(C)cc1C	13994515	YBWUOTFJCAEVOD-KRWDZBQOSA-N	297.398	4.408	0	40	CIAB	
CCOc1ccc(C(=O)N[C@@H](CC)c2ccc(C)cc2)cc1	15741844	WZRGVAWGTGJABA-SFHVURJKSA-N	297.398	4.275	0	40	CIAB	
CCc1ccc(NC(=S)N(CC)c2ccccc2)cc1	16211827	RWMSCTKWNRFWDC-UHFFFAOYSA-N	284.428	4.472	0	40	CIAB	
O=[N+]([O-])/C(=C/C=C\c1ccccc1)c1ccccc1	16999197	YTKOEZZUXZYTFF-YTLDOUCOSA-N	251.285	4.018	0	40	CIAB	
Cc1cccc(NC(=S)Nc2cc(F)cc(F)c2)c1C	17515677	ZNZCAKDGMUFATK-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
Cc1cc(C(=O)CSc2ccccc2Cl)c(C)[nH]1	23446806	XPCFMZYKKLEHBJ-UHFFFAOYSA-N	279.792	4.260	0	40	CIAB	
COc1ccc(C(=O)C2CCCCC2)c(Cl)c1	36767412	IRFYHFLUWPMUPM-UHFFFAOYSA-N	252.741	4.112	0	40	CIAB	
O=C(/C=C/c1ccccc1)N(Cc1ccc(F)cc1)C1CC1	39983274	OBVSGWRQTYSZPN-MDWZMJQESA-N	295.357	4.030	0	40	CIAB	
CCOC(=O)c1ccc(-c2ccc3ccccc3n2)s1	40566616	PDGVKIURVOPASD-UHFFFAOYSA-N	283.352	4.140	0	40	CIAB	
O=C(CCNc1ccccc1)C12CC3CC(CC(C3)C1)C2	55174924	VOFPZFCROBLSNQ-UHFFFAOYSA-N	283.415	4.274	0	40	CIAB	
Cc1ccc(OCc2cccc(Cl)c2)c(C=O)c1	71409139	VFHXISZKHXPIHM-UHFFFAOYSA-N	260.720	4.040	0	40	CIAB	
CCN(CC)c1ncc(SC(C)(C)C)cc1C	72222236	XPPUWXOCMPZHAI-UHFFFAOYSA-N	252.427	4.127	0	40	CIAB	
CC(C)[C@@H]1CCCC[C@@H]1NCc1cnc(Cl)s1	95941304	WIOMUAHOHAVADM-RYUDHWBXSA-N	272.845	4.101	0	40	CIAB	
S=C1NC2(CCCCC2)Nc2sc3ccccc3c21	96515860	SNFAWVZWJHIAOH-UHFFFAOYSA-N	288.441	4.252	0	40	CIAB	
CO[C@@H](C)c1nc(Cl)cc(-c2cccc(Cl)c2)n1	96529161	LQQRDUHOUPHTOC-QMMMGPOBSA-N	283.158	4.158	0	40	CIAB	
CCCN1c2cc(C)c(C=O)cc2[C@H](C)CC1(C)C	113804310	JFXBAKNXAQWLGE-CYBMUJFWSA-N	259.393	4.310	0	40	CIAB	
c1csc(C2CCN(c3nc4ccccc4o3)CC2)c1	1775970423	MDQVGFAHTBAVQT-UHFFFAOYSA-N	284.384	4.273	0	40	CIAB	
Cc1cccn2c(NC(C)(C)C)c(-c3ccccc3O)nc12	416285	SZOAXDNELJEAAQ-UHFFFAOYSA-N	295.386	4.226	0	40	CIAB	
CC[C@@H]1[C@@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(C)O	1246932	HLZZWYXFUPJRKG-IYWMVGAKSA-N	295.426	4.240	0	40	CIAB	
CC1(C)c2ccccc2Cc2cc3ccccc3nc21	1694675	OTKRAWMRUMLXAG-UHFFFAOYSA-N	259.352	4.465	0	40	CIAB	
Cc1sc2ncnc(NCc3ccc(F)cc3)c2c1C	2633987	BDUZXHQSLXQBIS-UHFFFAOYSA-N	287.363	4.059	0	40	CIAB	
Cc1cccc(O[C@H](C)C(=O)Nc2ccc(C)c(C)c2)c1	3524085	IYDHCWWJZHEBMX-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
c1ccc(COc2ccc(CNC3CCCC3)cc2)cc1	4715560	HQJRMKVQDWEQNA-UHFFFAOYSA-N	281.399	4.298	0	40	CIAB	
Clc1ccc2nc(C34CC5CC(CC(C5)C3)C4)cn2c1	4864223	WRGCCBUVRKNJMG-UHFFFAOYSA-N	286.806	4.456	0	40	CIAB	
Cc1ccc(CC(=O)N[C@@H]2CCCc3ccccc32)cc1C	5442804	CAECJRFWHXSEIN-LJQANCHMSA-N	293.410	4.040	0	40	CIAB	
NC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12	6886123	XOQXHOIXEIAJBX-UHFFFAOYSA-N	298.345	4.154	0	40	CIAB	
C[C@H](Sc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C	10449650	FOSUUHDNAXXPGB-KGLIPLIRSA-N	297.423	4.145	0	40	CIAB	
Cc1ccc(C)c(CC(=O)Nc2cccc(Cl)c2)c1	10700978	CLIFYBKIFVGJOX-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CC(=O)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1C	14257961	NYUJEQXHBKSPOU-UHFFFAOYSA-N	294.354	4.378	0	40	CIAB	
Cc1cc(OCC[C@@H]2CCCCN2)ccc1C(C)C	20221531	ITWYCQSZIXXIFF-HNNXBMFYSA-N	261.409	4.029	0	40	CIAB	
Clc1ccccc1-c1noc(-c2cccnc2Cl)n1	22120284	UMQVAMSXDYXYLT-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
COc1cc(C(=O)N[C@@H](c2ccccc2)C(C)C)ccc1C	25158548	ZZORISCTLZOLTD-GOSISDBHSA-N	297.398	4.131	0	40	CIAB	
Cc1ccc(CN(C)C(=O)/C=C/c2ccc(Cl)cc2)cc1	30858389	ZETZZHZEMKQUTJ-FMIVXFBMSA-N	299.801	4.320	0	40	CIAB	
Oc1c(Cl)cc(Cc2ccccc2)cc1Cl	33506427	NLZPGZAUQYVFHS-UHFFFAOYSA-N	253.128	4.290	0	40	CIAB	
CC[C@@H](C(=O)c1ccc(OC)c(C)c1)c1ccccc1	37289061	NVDRDHHVKDSYFQ-MRXNPFEDSA-N	268.356	4.380	0	40	CIAB	
Nc1onc(-c2ccc(F)cc2)c1-c1ccc(Cl)cc1	37350249	UJZHVJQQPYUTDU-UHFFFAOYSA-N	288.709	4.383	0	40	CIAB	in-vitro
CCCCc1ccc(C(=O)c2cccc(F)c2)cc1	37355164	MYRHTICZTTUGHI-UHFFFAOYSA-N	256.320	4.399	0	40	CIAB	
Cc1nc(Cc2nc(-c3ccc(F)cc3)cs2)cs1	40086296	YAPCGIPKTUFUCV-UHFFFAOYSA-N	290.388	4.305	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)c1cnc(C(C)(C)C)s1	49032779	NZJSDKBJHSGDRI-UHFFFAOYSA-N	296.480	4.385	0	40	CIAB	
C[C@@H](C(=O)c1ccccc1)N(C)Cc1ccccc1Cl	49537339	OWNGJFHUFARZAK-ZDUSSCGKSA-N	287.790	4.043	0	40	CIAB	
CC(C)(C)c1ccc(CNC(=O)c2ccc(F)cc2)cc1	80053757	SCJAUPGJQKQFGX-UHFFFAOYSA-N	285.362	4.053	0	40	CIAB	
C[C@@H]1CCc2[nH]c3ccc(Br)cc3c2C1	83729030	ROOYQDWBKVLILV-MRVPVSSYSA-N	264.166	4.055	0	40	CIAB	
CCc1nc(Nc2ccncc2)c2oc3ccccc3c2n1	84459698	IXQRUZNOPZPWPH-UHFFFAOYSA-N	290.326	4.077	0	40	CIAB	
Cc1ccc(CO)c(OCc2ccc(Cl)cc2)c1C	95095197	ANDJPJNWILJBPK-UHFFFAOYSA-N	276.763	4.028	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@H](C)c2ccccc2)c1	96319175	PUOHWHFROVZTBT-CQSZACIVSA-N	253.345	4.046	0	40	CIAB	
CC(C)C1(NC(=S)Nc2ccccc2F)CCCC1	225850993	WEBKEOLCWDHIQQ-UHFFFAOYSA-N	280.412	4.081	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)c1ccc(C)c(N)c1	226265255	WQEAPELQJBMMJN-LBPRGKRZSA-N	282.387	4.343	0	40	CIAB	
CCC[C@@H](C)C(=O)c1cc(Br)cs1	233272178	KPRBXEFFFHFRSK-SSDOTTSWSA-N	261.184	4.130	0	40	CIAB	
CCC(CC)C(=O)c1c(OC)ccc2ccccc12	575358242	DCRIUWMEDLRCIB-UHFFFAOYSA-N	256.345	4.467	0	40	CIAB	
CCCC(CCC)C(=O)c1cc(F)c(OC)cc1F	575361744	CFJBEWGTQJUJTN-UHFFFAOYSA-N	270.319	4.373	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1cc(C)cc(C)c1	1775969395	ORMIHBUVAMCELL-CALCHBBNSA-N	284.403	4.408	0	40	CIAB	
c1ccc(-c2noc(-c3cc(-c4ccccc4)on3)n2)cc1	2803361	DCYDZBNZVULNAI-UHFFFAOYSA-N	289.294	4.059	0	40	CIAB	
Cc1cc(C)cc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1	5687978	HIHQCMWLSRQIDM-UHFFFAOYSA-N	283.415	4.458	0	40	CIAB	
CCn1c(SCc2ccc(C)cc2)nnc1-c1ccco1	6711234	OAAGPOSKROXNOH-UHFFFAOYSA-N	299.399	4.159	0	40	CIAB	
CCc1cc(C(=O)NCc2ccccc2Cl)sc1C	8034461	VJOSOXWFADREAT-UHFFFAOYSA-N	293.819	4.202	0	40	CIAB	
C[C@H](NC(=O)c1cc2ccccc2[nH]1)c1cccc(Cl)c1	8050240	DTKAVOHQAFEXFP-NSHDSACASA-N	298.773	4.312	0	40	CIAB	
CC(=O)c1cccc(NCc2nc3ccccc3s2)c1	9322150	BKJDDKSJJJDTIS-UHFFFAOYSA-N	282.368	4.111	0	40	CIAB	
C[C@@H](c1ccc(F)cc1)N(C)c1ncnc2sccc12	12953152	GYPRIZURPDVPTH-JTQLQIEISA-N	287.363	4.028	0	40	CIAB	
CCCOc1ccc(NCCc2ccc(OC)cc2)cc1	19738174	GYIHQHSHHBAOII-UHFFFAOYSA-N	285.387	4.139	0	40	CIAB	
CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(C)c(C)c1	20494399	ONDDJZMKQUQEQP-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
CCCCN(C(=O)c1cc(C)oc1C)c1ccccc1	32994328	YMIPPADDRJWQPW-UHFFFAOYSA-N	271.360	4.343	0	40	CIAB	
Fc1ccc(COc2cccc(Br)c2)c(F)c1	95915313	KLPFNJOFBXWOSQ-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1Cl)C1[C@@H]2[C@@H]1[C@@H]1CC[C@@H]2C1	100079809	KTOXLRYYISIHNX-YNVKYCFSSA-N	296.197	4.224	0	40	CIAB	
CC1=C[C@@H](C)[C@H]([C@H]2O[C@@H](C)CC(C)(C)O2)[C@H](C)C1	100673012	LLZPBVFDZAVNIP-MRLBHPIUSA-N	252.398	4.155	0	40	CIAB	
C[C@@]12CCC[C@H]1[C@@H]1C[C@@H]3C=CC[C@](C)(C3=O)[C@@H]1CC2	104131263	HJBICSUPHUCGEQ-GQBYMUMSSA-N	258.405	4.374	0	40	CIAB	
O=C(Cc1cccc(Cl)c1)Nc1cccc(Cl)c1	223333708	CQFFZACUUQESGF-UHFFFAOYSA-N	280.154	4.175	0	40	CIAB	
O=C(NCC1=CCCCC1)c1ccc(Cl)cc1Cl	223371509	SVFWTDHBWGTMKZ-UHFFFAOYSA-N	284.186	4.224	0	40	CIAB	
CCCN1c2cc(C)c(C(=O)O)cc2[C@H](C)CC1(C)C	260714643	DMSOAWNUIOJNKN-GFCCVEGCSA-N	275.392	4.195	0	40	CIAB	
Cc1ccccc1NC(=O)NCc1ccc(-c2ccoc2)o1	575610449	NCIQLYFRTVRHEP-UHFFFAOYSA-N	296.326	4.170	0	40	CIAB	
CC(C)N(Cc1ccccc1)C(=O)c1cc2ccccc2o1	375718	GBTFLISAZFTYSI-UHFFFAOYSA-N	293.366	4.484	0	40	CIAB	
COc1ccc(-c2nc3n(c2-c2ccccc2)CCC3)cc1	492857	FDQBEKUSDURKFS-UHFFFAOYSA-N	290.366	4.172	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2cccc(Cl)c2)c1	505915	WOUURNRUUOOYIJ-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
Cc1ccc(N)cc1NC(=O)c1ccc(C(C)(C)C)cc1	873954	JIULMKQRKXFAIB-UHFFFAOYSA-N	282.387	4.127	0	40	CIAB	
CCCCCc1ccc(C(=O)[C@@H]2CCC[C@H]2C(=O)O)cc1	2574456	KLASOPOMGAZCGB-HZPDHXFCSA-N	288.387	4.103	0	40	CIAB	
Cc1csc(N(C(=O)c2ccccc2)c2ccccc2)n1	3421043	MAXSHDPKQLDVLX-UHFFFAOYSA-N	294.379	4.430	0	40	CIAB	
Cc1ccc(C)c(NC(=O)Cc2ccccc2Cl)c1	3478866	ZTQHUQJIGWIGNT-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
C[C@@H](Sc1nnc2[nH]c3ccccc3n12)c1ccccc1	4266496	BQMJHXKALFRBAS-LLVKDONJSA-N	294.383	4.064	0	40	CIAB	
CCOCCCNCc1ccc(-c2ccc(Cl)cc2)o1	7524606	AZDGOBRYCLAWFI-UHFFFAOYSA-N	293.794	4.116	0	40	CIAB	
C[C@@H]1C[C@H]1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1	7723712	AIBUKASVROXORP-LDYMZIIASA-N	292.791	4.058	0	40	CIAB	
COc1cccc(-c2noc(-c3cc(C)cc(C)c3)n2)c1	7781540	JXEUMSLPIHBXEP-UHFFFAOYSA-N	280.327	4.029	0	40	CIAB	
Cc1ccc(Nc2ccc(Br)cc2C=O)cc1	8703711	ZUACAKMCHQFXAV-UHFFFAOYSA-N	290.160	4.314	0	40	CIAB	
Clc1cccc(-c2n[nH]c3c2Cc2ccccc2-3)c1	8716967	QSAIISHTYCEVRG-UHFFFAOYSA-N	266.731	4.301	0	40	CIAB	
NC(=O)c1ccnc(Oc2ccc(C3CCCCC3)cc2)c1	15081647	UIYMGFIMGAGRPH-UHFFFAOYSA-N	296.370	4.021	0	40	CIAB	
Cc1ccccc1CNC(=S)Nc1ccccc1Cl	23105680	SXIXQFITNRVJQQ-UHFFFAOYSA-N	290.819	4.135	0	40	CIAB	
O[C@H](c1cccc(C(F)(F)F)c1)C1CCCCC1	37532341	QZMFDIJIVJBNDC-ZDUSSCGKSA-N	258.283	4.319	0	40	CIAB	
Clc1cc(Cl)c2ccccc2c1O[C@@H]1CCCNC1	42774494	FAQKCHBBUKLKOI-SNVBAGLBSA-N	296.197	4.277	0	40	CIAB	
CCCc1nc(Cn2cnc3cc(C)c(C)cc32)cs1	48362507	BOGMAVRCIQVLKX-UHFFFAOYSA-N	285.416	4.110	0	40	CIAB	
Cc1cc(Nc2ncnc3ccc(Cl)cc23)ccc1F	57519753	KTQJMIWVNRAPPO-UHFFFAOYSA-N	287.725	4.474	0	40	CIAB	
Cc1ccc(C)c2c(C)c(C(=O)N(C)[C@H](C)C3CC3)oc12	84147894	CHQYDWDGCBKFKT-CYBMUJFWSA-N	285.387	4.229	0	40	CIAB	
Cc1cc(Br)cc(C)c1OCC(C)C	95095302	QDWJMEQYWQYRDA-UHFFFAOYSA-N	257.171	4.101	0	40	CIAB	
Fc1ccc(Cl)c(F)c1OC(Cl)(Cl)Cl	95215570	NUISRVVJOWBNPX-UHFFFAOYSA-N	281.900	4.325	0	40	CIAB	
Cc1cccc(C(=O)c2ccccc2OC(F)(F)F)c1C	95917425	WGCGAVNRAFIKQR-UHFFFAOYSA-N	294.272	4.433	0	40	CIAB	
COc1cccc([C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)c1O	100769652	YPUMYHHWYPOEPH-PPHDSNJXSA-N	260.377	4.331	0	40	CIAB	
Cc1c(N)cccc1[C@@H](O)c1ccc(-c2ccccc2)cc1	226293366	YWMVAPZTMTZWFO-FQEVSTJZSA-N	289.378	4.326	0	40	CIAB	
Cc1cc(C(=O)C(C)(C)CCl)cc(C)c1Cl	382688016	GXNPYBSPWFOWNV-UHFFFAOYSA-N	259.176	4.405	0	40	CIAB	
C[C@@H](Cc1csc2ccccc12)NC(=O)[C@H]1CC=CCC1	575606758	RUXFGZNZXTZVPC-KBPBESRZSA-N	299.439	4.305	0	40	CIAB	
COc1ccc(-c2cccc(-c3ccc(OC)cc3)n2)cc1	178417	GUIWEBZYRFRNGG-UHFFFAOYSA-N	291.350	4.433	0	40	CIAB	
Cc1cccc(-c2nc(-c3ccc(Cl)cc3)no2)c1	191187	WKKHQMWIUFPQAT-UHFFFAOYSA-N	270.719	4.365	0	40	CIAB	
CCc1cc(=O)oc2c(C)c3oc4c(c3cc12)CCCC4	488936	NHZYJDNQHVHVLS-UHFFFAOYSA-N	282.339	4.289	0	40	CIAB	biogenic
F/C(=C(/F)C(F)(F)F)c1nc2ccccc2s1	500109	MQBQWQCXENHFCT-BQYQJAHWSA-N	265.206	4.466	0	40	CIAB	
Cc1ccc2c(=O)c(OC(C)C)c(-c3ccco3)oc2c1	1910823	STSIEEMVUXIJQS-UHFFFAOYSA-N	284.311	4.149	0	40	CIAB	
Cc1ccc(CCC(=O)c2ccc(F)cc2F)c(C)c1	2517515	IMKGMFPKXFYWFP-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
Cc1ccc(-c2cnc(NCc3cccc(F)c3)n2C)cc1	4678638	MMGLJSCRSCIIOL-UHFFFAOYSA-N	295.361	4.147	0	40	CIAB	
O=C(Nc1ccc([C@H]2CC2(Cl)Cl)cc1)c1ccco1	4703796	OAXVEIJGOLQBKX-LLVKDONJSA-N	296.153	4.193	0	40	CIAB	
CC(C)CCNC(=O)c1ccccc1Oc1ccccc1	5632839	DHFXXYXEBDVQJF-UHFFFAOYSA-N	283.371	4.255	0	40	CIAB	
CC(C)Oc1ccc(NC(=O)c2ccccc2Cl)cc1	5644354	OWVCIKAROWHYOM-UHFFFAOYSA-N	289.762	4.380	0	40	CIAB	
Cc1cnc(NC(=O)c2cc3c(s2)CCCCC3)s1	10623420	XWTRHJWJRPCXRH-UHFFFAOYSA-N	292.429	4.034	0	40	CIAB	
Cc1cccc2c1N(C(=O)c1ccoc1C)[C@H](C)C[C@H]2C	12462979	YAQAKPMXLCMZFD-CHWSQXEVSA-N	283.371	4.439	0	40	CIAB	
Cc1ccccc1NCC(=O)Nc1cc(Cl)ccc1C	15085247	UYKNYGCFJRAECF-UHFFFAOYSA-N	288.778	4.007	0	40	CIAB	
CCCNC(=O)c1sc2cc(Cl)ccc2c1Cl	16639695	FDLKJHOLZDUSBQ-UHFFFAOYSA-N	288.199	4.348	0	40	CIAB	
Cc1ccc(O[C@@H](C)CNc2ccc(C)c(C)c2)cc1	19738448	DVRWNMGORMMEKO-INIZCTEOSA-N	269.388	4.491	0	40	CIAB	
CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCCC(C)C	20483803	UMXUQRGZCRENCT-GOSISDBHSA-N	299.414	4.160	0	40	CIAB	
Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)c1ccco1	21799646	YICNVUKDINRSLW-UHFFFAOYSA-N	299.414	4.166	0	40	CIAB	
C[C@H](CNC(=O)[C@@H](C)Sc1ccccc1)c1ccccc1	23444732	HNXSFMOJSSJHTK-HUUCEWRRSA-N	299.439	4.087	0	40	CIAB	
Nc1oc(-c2ccccc2)nc1-c1nc2ccccc2s1	26509753	AHMRKROYYMGKOH-UHFFFAOYSA-N	293.351	4.201	0	40	CIAB	
c1cc(NC2CCCCCCC2)cc(-n2ccnc2)c1	36939861	HEECHXGVEZSIOH-UHFFFAOYSA-N	269.392	4.397	0	40	CIAB	
O=C(c1cccc(Cl)c1)N1CCCc2ccc(F)cc21	40117075	YFOKZLYRONDXKW-UHFFFAOYSA-N	289.737	4.072	0	40	CIAB	
Clc1ccc(OC2CCCC2)c(Br)c1	41413917	QQGDMFQXJZJPCT-UHFFFAOYSA-N	275.573	4.424	0	40	CIAB	
CC[C@@H](NC(=O)Cc1cc(C)ccc1C)c1ccccc1	44900633	WIYZVVSLSIMPOT-GOSISDBHSA-N	281.399	4.113	0	40	CIAB	
Fc1ccccc1-c1ccc(C(F)(F)F)nc1S	47204709	OERHHSOZJPHGBH-UHFFFAOYSA-N	273.254	4.195	0	40	CIAB	
Cc1ccc(NC(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1C	48355743	RHQDSCCDBTYSDQ-CVEARBPZSA-N	286.419	4.347	0	40	CIAB	
CCc1cccc(C)c1NC(=O)Cc1cccc(Cl)c1	67786420	SDGRSSSFWBYOAJ-UHFFFAOYSA-N	287.790	4.392	0	40	CIAB	
Cc1cccc(NC(=O)N2CCCCC[C@H]2C)c1C	72285048	ADYOGCGFWJLZKT-CYBMUJFWSA-N	260.381	4.100	0	40	CIAB	
CC(C)n1c(CCCCC(=O)O)nc2ccc(Cl)cc21	95618975	VHVNWQOCESTHSP-UHFFFAOYSA-N	294.782	4.068	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	102414682	XEWJTEWKZNAGCO-AVGNSLFASA-N	277.795	4.413	0	40	CIAB	
CC(C)c1ccccc1O[C@@H](C)C(=O)N(C)c1ccccc1	216464394	STQQQAIBPABNLL-HNNXBMFYSA-N	297.398	4.240	0	40	CIAB	
COc1cc(C)c([C@@H](C)NC(=O)C(C)(C)C)cc1C(C)C	223375785	PCHXQHSHHSFRLM-CYBMUJFWSA-N	291.435	4.350	0	40	CIAB	
CC[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@H](C)C(C)C	225218340	KQJYWWLWLFCHCZ-RISCZKNCSA-N	299.867	4.371	0	40	CIAB	
CC[C@@H](NC(=O)NC1CCCCC1)c1ccccc1C	225758181	LQFAIIOBAARRKA-MRXNPFEDSA-N	274.408	4.078	0	40	CIAB	
Cc1ccc(CCN[C@@H](C)CCc2c(F)cccc2F)o1	549040598	HQCISGFXPCLFID-LBPRGKRZSA-N	293.357	4.020	0	40	CIAB	
Cc1cc(C)c(-n2cc[n+](C3CCCCC3)c2)c(C)c1	1988187986	FUOPRTPDYZEYHE-UHFFFAOYSA-N	269.412	4.195	0	40	CIAB	
O=C(Oc1ccc2ccccc2c1)c1cccs1	240614	APNMIWFFBATZDL-UHFFFAOYSA-N	254.310	4.121	0	40	CIAB	
Cc1cc2cc(CNC(=O)CCC3CCCC3)ccc2[nH]1	429817	FGDYIQCYFIXSHU-UHFFFAOYSA-N	284.403	4.063	0	40	CIAB	
CC(C)SC(C(=O)O)(c1ccccc1)c1ccccc1	1710977	ISJUAJGWWDCFHE-UHFFFAOYSA-N	286.396	4.156	0	40	CIAB	
CC(C)=CC(=O)Nc1nc(-c2ccccc2Cl)cs1	1791052	XSWJXTKJIGXRBR-UHFFFAOYSA-N	292.791	4.368	0	40	CIAB	
O=C(c1ccccc1C(F)(F)F)C1CCCCC1	2514418	SPHUIRWSZQSIHN-UHFFFAOYSA-N	256.267	4.468	0	40	CIAB	
CC[C@@H](C)NC(=O)c1cc(-c2ccco2)nc2ccccc12	2754128	JMYRMQNESFWDKV-GFCCVEGCSA-N	294.354	4.023	0	40	CIAB	
Cc1ccc(NC(=O)CCOc2ccccc2C)c(C)c1	3084662	MJUWCCANMAFRSD-UHFFFAOYSA-N	283.371	4.019	0	40	CIAB	
Cc1cc(C)cc(NC(=S)N[C@@H]2CCC[C@H](C)[C@H]2C)c1	3413267	GWHZBIVDQCOLDI-SQWLQELKSA-N	290.476	4.415	0	40	CIAB	
Cc1ccc(NCc2c(Cl)nc3sccn23)c(C)c1	4053936	ZYWQCDSIHHTWFR-UHFFFAOYSA-N	291.807	4.278	0	40	CIAB	
C[C@@H](Sc1nc2ccccc2[nH]1)c1ccccc1	4113102	CKZYMJHZEACSTO-LLVKDONJSA-N	254.358	4.416	0	40	CIAB	
CC(C)(C)CC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3	4265994	URNZFGOOTMVEHB-UHFFFAOYSA-N	298.430	4.099	0	40	CIAB	
CC(C)c1ccccc1NC(=O)Nc1ccccc1	5301952	VYEXLRHYQMKALS-UHFFFAOYSA-N	254.333	4.454	0	40	CIAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)c1c(Cl)cccc1Cl	5528074	GHDFKMRZRKNHQM-NXEZZACHSA-N	286.202	4.397	0	40	CIAB	
C[C@H]1CCC[C@H](C)N1C(=O)c1ccc(C(C)(C)C)cc1	5533685	KLFTXSUSGHSWTQ-KBPBESRZSA-N	273.420	4.387	0	40	CIAB	
Cc1cc2occ(CC(=O)N[C@H]3CCCC[C@H]3C)c2cc1C	12609866	GLJSHZMIKGQQOX-PXAZEXFGSA-N	299.414	4.287	0	40	CIAB	
CCCCNCc1cc(Cl)ccc1OCCC	20928749	HYIMOPLGFLWYMV-UHFFFAOYSA-N	255.789	4.019	0	40	CIAB	
CC1(C)C[C@H](NCC[C@@H](c2ccco2)C(C)(C)C)CCO1	32092939	TWMBUKLLCOVEES-CABCVRRESA-N	293.451	4.347	0	40	CIAB	
Clc1cc(CN2CCc3ccccc32)c2ncccc2c1	40086027	LFRZMZIQJNGCRE-UHFFFAOYSA-N	294.785	4.451	0	40	CIAB	
Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccsc2)cc1	40527910	XLBPRZQNHNKUBO-OAHLLOKOSA-N	286.400	4.426	0	40	CIAB	
Cc1ccc(NCc2ccc(O)c(Cl)c2)cc1C	43476832	HUGDXRYKPKOQHX-UHFFFAOYSA-N	261.752	4.275	0	40	CIAB	
CN(Cc1nc2ccccc2o1)Cc1ccccc1Cl	48355928	CUGZGQCRVHNYPY-UHFFFAOYSA-N	286.762	4.113	0	40	CIAB	
Cc1nc2cc(C(=O)Nc3ccccc3Cl)ccc2o1	49677113	VAEPPGIGLSMHIF-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
C[C@H](NC[C@@H]1CCO[C@@H]1c1ccccc1)c1cccs1	104292597	WGKRCOQMOVDGJU-JLJPHGGASA-N	287.428	4.177	0	40	CIAB	
Cc1cc(C(=O)CCc2ccccc2)ccc1Cl	164121834	WFCNPJRTFYBWSC-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
Cc1ccnc(Nc2cccc(OC(F)(F)F)c2)c1	199719871	XOYKCGIXWGIIGV-UHFFFAOYSA-N	268.238	4.032	0	40	CIAB	
CC[C@H](C(=O)O)N(CC)c1ccc(Oc2ccccc2)cc1	224999711	HZUVTZPMGYDCFT-QGZVFWFLSA-N	299.370	4.168	0	40	CIAB	
CC(C)[C@H](C)NC(=O)c1ccccc1CCc1ccccc1	225211043	BVFNYRNETHGXOR-INIZCTEOSA-N	295.426	4.246	0	40	CIAB	
CC[C@@H](C)n1c(CCc2ccccc2)ccc1C(=O)OC	226028524	NUZLGVNANIPBGG-CQSZACIVSA-N	285.387	4.031	0	40	CIAB	
Brc1ccccc1SC1CCCC1	306346326	FOZIUVNFMCRYEJ-UHFFFAOYSA-N	257.196	4.484	0	40	CIAB	
Cc1ccc2oc(SCc3ccncc3Cl)nc2c1	505525401	CTCTZFAJMBTKNG-UHFFFAOYSA-N	290.775	4.477	0	40	CIAB	
c1ccc(COc2cnn(CC3CCCCC3)c2)cc1	1775969673	FXIJZTHQRGHBSQ-UHFFFAOYSA-N	270.376	4.042	0	40	CIAB	
CC1=C[C@H](C)C2(COC(CC(C)C)OC2)[C@H](C)C1	238630	HDDBOZWAVDQKHR-QRNKSROTSA-N	252.398	4.014	0	40	CIAB	
COc1cc([C@@H]2CCCC[C@H]2C)cc(OC)c1OC	345980	VCDGNEFZHCOYRB-DGCLKSJQSA-N	264.365	4.006	0	40	CIAB	
COc1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1	361719	BHMKMFIOSNNVBI-UHFFFAOYSA-N	297.137	4.221	0	40	CIAB	
COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1N	532179	PXOBZHYQHPRXNK-UHFFFAOYSA-N	282.343	4.209	0	40	CIAB	
COc1ccc(C)cc1NC(=O)c1ccc(C(C)C)cc1	1284182	PAGZSQLWLGUKNT-UHFFFAOYSA-N	283.371	4.379	0	40	CIAB	
O=C(NC1CCCCCC1)c1cccc2ccccc12	2748428	YHAKEVCUECKWDP-UHFFFAOYSA-N	267.372	4.292	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cccc3ccccc23)nc1	3123410	GNILNUYELIJYFQ-UHFFFAOYSA-N	277.327	4.187	0	40	CIAB	
C[C@@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)OC=CC[C@H]12	4983684	NZYKYLSOOKLWLA-RRGAYKJSSA-N	290.447	4.283	0	40	CIAB	
C=Cn1c(C(=O)C(F)(F)F)ccc1-c1ccccc1	5631416	PVCGMFZAFMEQND-UHFFFAOYSA-N	265.234	4.001	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccc(Cl)cc2F)c1C	5688111	RHMTUXCPPGPKBV-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
C[C@H]1CCCN(C2c3ccccc3-c3ccccc32)C1	6652594	TWDYWTJMXWKMEO-AWEZNQCLSA-N	263.384	4.488	0	40	CIAB	
Cc1cccc2nc(-c3cc(N)ccc3Cl)oc12	8732285	CVWGGIDXDVMPNY-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
Cc1csc(SCCOc2ccc(Cl)cc2)n1	10368501	FSEHIAMOLMAQAQ-UHFFFAOYSA-N	285.821	4.276	0	40	CIAB	
Fc1ccc(Nc2ccc3ccccc3n2)c(F)c1	12493233	JHHFYFVKAWMPMY-UHFFFAOYSA-N	256.255	4.257	0	40	CIAB	
CC(C)CCCCCCNC(=O)c1ccc[nH]c1=S	12921199	MYBUYHUMQHYNDZ-UHFFFAOYSA-N	280.437	4.080	0	40	CIAB	
COc1ccccc1/C=C\c1ccnc2ccccc12	17147366	TVEQIKQZPDKQKV-KHPPLWFESA-N	261.324	4.414	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@H](C)Oc2cccc(C)c2C)c1	31674765	KYFSDBWDIMUGKF-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)[C@H](C)Oc1ccccc1	36726670	WBVWNNQUQRDUKS-AWEZNQCLSA-N	297.398	4.217	0	40	CIAB	
Cc1ccc(C[S@](=O)Cc2ccc(Cl)cc2)cc1	58131418	STTDSFVZDSWVHJ-GOSISDBHSA-N	278.804	4.097	0	40	CIAB	
Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)C[C@@H]1C=CCC1	65488925	KTCDVVQQYHICSZ-UKRRQHHQSA-N	287.403	4.074	0	40	CIAB	
CCCCCC(F)(F)C(F)(F)Br	95917614	JZPXYYYLGJDTPL-UHFFFAOYSA-N	251.061	4.190	0	40	CIAB	in-vitro
Cc1ccnc(Nc2ccc(F)c(C(F)(F)F)c2)c1	199716447	OKXXYOHNRBDPCB-UHFFFAOYSA-N	270.229	4.292	0	40	CIAB	
Cc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1	226293895	QSQIIVJXWXFAHN-UHFFFAOYSA-N	299.198	4.499	0	40	CIAB	
Nc1cccc(C(=O)c2ccc3c(c2)Cc2ccccc2-3)c1	226297030	ZCHZSVXVKWOYTF-UHFFFAOYSA-N	285.346	4.071	0	40	CIAB	
Nc1cc(Cl)c(N2CCc3ccccc32)c(Cl)c1	236387378	ZABAOFGCBNAPJC-UHFFFAOYSA-N	279.170	4.270	0	40	CIAB	
CC1=CC(C)(C)N([C@H](C(=O)O)C(C)C)c2cc(C)ccc21	260622277	SLMOQCHRRHMCMN-INIZCTEOSA-N	287.403	4.106	0	40	CIAB	
Cc1ccccc1CNC(=S)c1ccc(Cl)cc1	408571579	BSEHGMCXXNQLEJ-UHFFFAOYSA-N	275.804	4.114	0	40	CIAB	
CCCCOc1ccccc1C(=O)Nc1ccccc1C	408586505	NIVZQBODDCDMHM-UHFFFAOYSA-N	283.371	4.426	0	40	CIAB	
Cc1c(-c2cccc(Cl)c2)c(=O)oc2ccc(O)cc12	58104	AXTXAKVFCNXMHV-UHFFFAOYSA-N	286.714	4.127	0	40	CIAB	biogenic,in-vitro
Oc1cccc(Nc2nc(-c3cccs3)cs2)c1	295951	KBLMGUFWUZFVRN-UHFFFAOYSA-N	274.370	4.321	0	40	CIAB	
Cc1ccccc1O[C@@H](C)C(=O)Nc1cccc(C)c1C	364763	IEYCUIUHJITSGV-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2ccc(C)cc2C)c1	365072	HVAVMZJBQQIUGH-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
CCCn1c(-c2cccnc2Cl)nc2ccccc21	1388601	UUNYQLBXRNTIAI-UHFFFAOYSA-N	271.751	4.162	0	40	CIAB	
CCc1ccc(NC(=O)c2ccccc2)cc1CC	1698451	IHGYQTBBFFREOI-UHFFFAOYSA-N	253.345	4.064	0	40	CIAB	
NC1=C(c2nc3ccccc3s2)C[C@H](c2ccccc2)O1	2619132	BCHALBLSORDAPQ-CQSZACIVSA-N	294.379	4.085	0	40	CIAB	
O=C(CCSc1ccc(Cl)cc1)Nc1ccccc1	2620848	WICNUSFJHNYIPV-UHFFFAOYSA-N	291.803	4.461	0	40	CIAB	
N[C@H](CCCc1ccccc1)c1ccc2c(c1)CCCO2	4063856	ULWCTBBMVRCBSH-GOSISDBHSA-N	281.399	4.034	0	40	CIAB	biogenic
Cc1cccc(CSc2ccc(-c3ccco3)nn2)c1	4357707	IJCUPIJICISINC-UHFFFAOYSA-N	282.368	4.337	0	40	CIAB	
CCCCC[C@H](Oc1ccc(Cl)cc1C)C(=O)O	5783234	AZOWTCLHNDHGBR-ZDUSSCGKSA-N	270.756	4.061	0	40	CIAB	
Cc1cc(NC(=O)c2cccc(Cl)c2)c2ccccc2n1	5934740	OZHQKCCTMIRZFY-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
CCC[C@H](C(=O)Nc1nc2ccccc2[nH]1)c1ccccc1	6653538	LRXPWOISNORSOD-AWEZNQCLSA-N	293.370	4.085	0	40	CIAB	
CCc1cccc(C)c1NC(=O)CCc1ccccc1OC	6653735	YHSWNLGSGGPYHH-UHFFFAOYSA-N	297.398	4.137	0	40	CIAB	
C[C@H]1Cc2ccccc2N1c1ccc2ccccc2n1	12524620	SBPSMYAHKDSCGQ-ZDUSSCGKSA-N	260.340	4.318	0	40	CIAB	
Cc1ccc(C)c2nc3c(cc12)CN(C1CCCC1)C(=O)O3	13226968	WJMDOKYUECWWSQ-UHFFFAOYSA-N	296.370	4.109	0	40	CIAB	
COc1ccccc1NC(=O)Nc1ccc(C)c(Cl)c1	17022515	AGTRLXFIVUFVHL-UHFFFAOYSA-N	290.750	4.301	0	40	CIAB	
Fc1ccc(NCc2ccccc2F)c(Br)c1	20430374	SSPGBMXTQIDYJZ-UHFFFAOYSA-N	298.130	4.339	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)CCc2ccccc2)c(C)c1	36185084	HQNGKNIHIZHXEF-MRXNPFEDSA-N	281.399	4.055	0	40	CIAB	
C[C@H](N[C@H](C)c1cccc(O)c1)c1ccc2c(c1)CCC2	37150751	DQVPSHWMRQUFBY-KGLIPLIRSA-N	281.399	4.293	0	40	CIAB	
Cc1ccc(C(=O)CSc2ccccc2C)s1	37666165	KAVHQIIXGDIMBW-UHFFFAOYSA-N	262.399	4.340	0	40	CIAB	
Cc1ccc([C@H](O)c2cccc3ccccc23)s1	40242242	HXBJNNKTUZDZBD-MRXNPFEDSA-N	254.354	4.291	0	40	CIAB	
Cc1cc(C)c2nc(NCc3ccco3)cc(C)c2c1	41127841	CVCQHOXKRKIGTG-UHFFFAOYSA-N	266.344	4.365	0	40	CIAB	
CC(C)=C[C@H]1[C@@H](C(=O)Nc2cc(F)ccc2F)C1(C)C	48326911	OFTBOQPHRKDDOY-FZMZJTMJSA-N	279.330	4.142	0	40	CIAB	
Clc1ccc(-c2ncc(Br)s2)cc1	57571157	GSBHFSXIYHMGPX-UHFFFAOYSA-N	274.570	4.226	0	40	CIAB	
CCn1ccc2cc(NC(=O)CC(C)(C)C)ccc21	58129959	GQTLEGQMLDRYML-UHFFFAOYSA-N	258.365	4.036	0	40	CIAB	
CCCN1CCC[C@H]1c1ccc(Nc2ccccc2)nc1	72214080	WLWHLWXLHRVQCM-KRWDZBQOSA-N	281.403	4.372	0	40	CIAB	
Cc1ccc(COc2ccc(Br)cc2F)cc1	95915332	JMOIXWWYHNYZET-UHFFFAOYSA-N	295.151	4.476	0	40	CIAB	
CSc1cccc(C(=O)c2ccc(F)c(Cl)c2)c1	95917198	INDFPLJJVMZVON-UHFFFAOYSA-N	280.751	4.432	0	40	CIAB	
Fc1ccc(Cn2ccnc2-c2cccs2)c(Cl)c1	95990760	NRKXVEAZOALDOE-UHFFFAOYSA-N	292.766	4.452	0	40	CIAB	
C[P@](=O)(Nc1ccccc1F)Oc1ccccc1	100516912	GWFQQRILEFWHLT-GOSISDBHSA-N	265.224	4.140	0	40	CIAB	
Cc1ccc([C@@H](NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C2CC2)cc1	107134161	JKMMQVLZKIYGBN-FEUVXWNVSA-N	297.442	4.389	0	40	CIAB	
Cc1ccc(C(=O)NC(C(C)C)C(C)C)c(Cl)c1	224995437	NIRPRORHXMPULD-UHFFFAOYSA-N	267.800	4.059	0	40	CIAB	
COc1ccc(OC)c(Nc2cc(C)nc3ccccc23)c1	303309	XAFFCERJMHIDRK-UHFFFAOYSA-N	294.354	4.304	0	40	CIAB	
C[C@@H]1C[C@H](c2nc(-c3ccccc3)cs2)CCO1	495541	BIXHKCSGAFJSKI-DGCLKSJQSA-N	259.374	4.093	0	40	CIAB	
CCOc1ccc(CNc2ccc(C)c(C)c2)cc1	505495	BPZAODIEPGXIQE-UHFFFAOYSA-N	255.361	4.314	0	40	CIAB	
Cc1ccc(NC(=O)C[C@H](C)c2ccccc2)cc1F	3326428	GTYURRJTISNZPM-ZDUSSCGKSA-N	271.335	4.266	0	40	CIAB	
CCC[C@@H]1O[C@@H]([C@@H](C)c2ccccc2)OC[C@H]1CC	4792125	PKYYLNUQKLHLNE-FSDCSDTHSA-N	262.393	4.358	0	40	CIAB	
CC(C)Cc1nc2ccccc2n1Cc1ccccc1F	5545688	QZAGWJNEUSHATL-UHFFFAOYSA-N	282.362	4.422	0	40	CIAB	
CN(C(=O)C(C)(c1ccccc1)c1ccccc1)C(C)(C)C	6305001	FVRHIUYYBWNZLY-UHFFFAOYSA-N	295.426	4.250	0	40	CIAB	
COc1ccccc1-c1nc(-c2cc(C)n(C)c2C)cs1	7846129	IFILWPKWOSDVLS-UHFFFAOYSA-N	298.411	4.441	0	40	CIAB	
C[C@H](NC(=O)/C=C/c1ccco1)c1ccc2c(c1)CCCC2	8267391	RBAVIJHXZHGXEB-VNDWYCCKSA-N	295.382	4.049	0	40	CIAB	
CCc1ccc2nc(C)c(CN3CCC[C@H](C)C3)c(O)c2c1	8714071	KOPFGXWVVJXJMA-ZDUSSCGKSA-N	298.430	4.043	0	40	CIAB	
Cc1ccc(C)c(C(=O)N[C@@H](C)c2ccccc2C)c1	23525120	AWZIUYJKTAJUJX-HNNXBMFYSA-N	267.372	4.103	0	40	CIAB	
O=C(O)c1ccc(Nc2ccnc3c(Cl)cccc23)cc1	26507732	USKNYOFWCJBJEP-UHFFFAOYSA-N	298.729	4.330	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cccc(Cl)c2)c(F)c1	44845046	JTFHSNKNXIWIHH-UHFFFAOYSA-N	278.714	4.432	0	40	CIAB	
CCCCOC(=O)c1ccc(Br)c(Cl)c1	57351525	QNVJJIQXSZZEFX-UHFFFAOYSA-N	291.572	4.059	0	40	CIAB	
O[C@@H](c1ccsc1)c1ccc(F)c2ccccc12	70373516	PDGDRBTWBKITCR-HNNXBMFYSA-N	258.317	4.122	0	40	CIAB	
c1ccc(CN2CCCC[C@H]2c2cccs2)cc1	72221661	QVBMPRVVMIPUNQ-HNNXBMFYSA-N	257.402	4.475	0	40	CIAB	
CC[C@@H](O)c1ccc(SC2CCCCC2)nc1C	72224881	OVJSFKURZUBXRW-CQSZACIVSA-N	265.422	4.258	0	40	CIAB	
CCc1ccc(CNC(=O)c2ccc(C(C)C)cc2)cc1	72331641	QSKVHGXFFJRDEG-UHFFFAOYSA-N	281.399	4.302	0	40	CIAB	
Cc1cc(Nc2cccc(C(=O)O)c2)c2cc(F)ccc2n1	78401626	DLHKZIFRIABUCE-UHFFFAOYSA-N	296.301	4.124	0	40	CIAB	
c1ccc2c(c1)CN(C[C@@H]1CCCOC1)Cc1ccccc1-2	79109641	UFMSIFLQIUWHKO-INIZCTEOSA-N	293.410	4.096	0	40	CIAB	
CCCCCOc1c(F)cc(C(=O)CC)cc1F	95739931	UBTSFAOCIVZGNS-UHFFFAOYSA-N	256.292	4.127	0	40	CIAB	
CCOC(=O)c1nc(Nc2ccccc2Cl)sc1C	161595035	KOLSTTGCYQYFAF-UHFFFAOYSA-N	296.779	4.025	0	40	CIAB	
Cc1ccc([C@@H](C)[C@@H](C)CNC(=O)OC(C)(C)C)cc1	225752537	TWYSSDKMKUPIDU-KBPBESRZSA-N	277.408	4.259	0	40	CIAB	
COc1ccc(C(F)(F)F)cc1Nc1cc(C)ccn1	228957109	KGOHZDWUIWWPFZ-UHFFFAOYSA-N	282.265	4.161	0	40	CIAB	
O=C(c1ccc(OCc2ccccc2)cc1)C(F)(F)Cl	381925760	PPXGSMYSIJKDNU-UHFFFAOYSA-N	296.700	4.280	0	40	CIAB	
CC(C)(C)c1ccc(CCC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1	408711495	OCKUCUIGCSXGPI-XYJFISCASA-N	299.458	4.222	0	40	CIAB	
COc1ccc2ccccc2c1C(=O)C1CCCC1	575358575	SSIMXLKIKVVZLF-UHFFFAOYSA-N	254.329	4.221	0	40	CIAB	
CCC[C@H](C)C(=O)c1ccc(OC)c(C(F)(F)F)c1	575361196	ULBAJTFDVNCQBW-VIFPVBQESA-N	274.282	4.333	0	40	CIAB	
O=C1C[C@H](c2ccccc2)Oc2ccc(Cl)cc21	161039	JTHUHLHYZHHUMR-OAHLLOKOSA-N	258.704	4.047	0	40	CIAB	
CC1=NN(c2nc3ccc(Cl)cc3s2)C(C)(C)C1	346997	YJSZJYQAKDMECA-UHFFFAOYSA-N	279.796	4.314	0	40	CIAB	
O=C(Oc1cccc2ccccc12)c1ccccc1F	362986	OFFUHFXACBCHEZ-UHFFFAOYSA-N	266.271	4.198	0	40	CIAB	
CC1(C)C[C@@H]2C(=O)c3ccccc3N[C@@H]2c2ccccc21	1578738	YELPSWNUSCYROL-WMLDXEAASA-N	277.367	4.334	0	40	CIAB	
O=[N+]([O-])/C(=C\C=C\c1ccccc1)c1ccccc1	1664205	YTKOEZZUXZYTFF-SBFJKYRKSA-N	251.285	4.018	0	40	CIAB	
C[C@@H](CNCCCc1ccccc1)c1ccccc1	1829435	YLTPTBXCAIPODK-INIZCTEOSA-N	253.389	4.013	0	40	CIAB	biogenic
CCCCCNc1ncnc2c1[nH]c1ccc(C)cc12	2407114	YBHXSQDZKCELRK-UHFFFAOYSA-N	268.364	4.022	0	40	CIAB	
CC(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1	3264857	MHDVQRWAECSACO-UHFFFAOYSA-N	287.171	4.075	0	40	CIAB	
Cc1ccc(C)c(NC(=O)CSCc2ccccc2)c1	3601987	REZNWDCHLKJQOA-UHFFFAOYSA-N	285.412	4.175	0	40	CIAB	
Cc1[nH]c2c(F)cc(Cl)cc2c(=O)c1-c1ccccc1	4003135	IUYBBAFZHKPTND-UHFFFAOYSA-N	287.721	4.296	0	40	CIAB	
COc1ccc(NC(=S)Nc2ccc(C)cc2)c(C)c1	4080970	BTETYZWXEZSYAB-UHFFFAOYSA-N	286.400	4.121	0	40	CIAB	
COc1ccccc1C[C@H](C)N1CCC[C@@H]1c1ccccc1	4416764	PONLDUBUNPVSJT-QFBILLFUSA-N	295.426	4.463	0	40	CIAB	
C[C@H]1CCC[C@@H](NC(=O)CCC2CCCCC2)[C@@H]1C	4650995	TVAJUCUJHZJYQE-SQWLQELKSA-N	265.441	4.288	0	40	CIAB	
CCCCCOc1ccc(C(=O)c2ccccc2)cc1	4867000	JAIFGFVEMPQRQO-UHFFFAOYSA-N	268.356	4.487	0	40	CIAB	
CCc1cccc(NC(=O)Cc2coc3cc(C)ccc23)c1	5465160	OYFRVBJAALTYQG-UHFFFAOYSA-N	293.366	4.485	0	40	CIAB	
CC[C@@H](C(=O)Nc1ccc2c(c1)CCC2)c1ccccc1	5611288	XHGIBKXQWYMFAL-GOSISDBHSA-N	279.383	4.308	0	40	CIAB	
O=C(Nc1cccc(F)c1)c1ccc(-c2ccc(F)cc2)o1	6224974	RNTUVPKOCFLEOF-UHFFFAOYSA-N	299.276	4.477	0	40	CIAB	
COc1cc(/C=C/c2ccc3cc(C)ccc3n2)ccc1O	7586277	IMRULCOCESEDOW-QPJJXVBHSA-N	291.350	4.428	0	40	CIAB	
Cc1cccc(OCCC(=O)Nc2cccc(Cl)c2)c1	7652730	WMKJCASJWACJDS-UHFFFAOYSA-N	289.762	4.056	0	40	CIAB	
O=C(C[C@@H]1C=CCC1)NCc1ccc(-c2ccc(F)cc2)o1	12943749	DXEBHBBYJXHEDO-CYBMUJFWSA-N	299.345	4.058	0	40	CIAB	
O=C(/C=C\c1ccc(Cl)cc1)Nc1ccc(F)cc1	12957342	SRXVLFJLZIBVCU-KMKOMSMNSA-N	275.710	4.131	0	40	CIAB	
S=c1nc(Nc2ccccc2)c2ccccc2[nH]1	17352036	ADLSBRLSQMUINQ-UHFFFAOYSA-N	253.330	4.036	0	40	CIAB	
c1cc(-c2cc[nH]n2)cc(-c2nccc3ccccc23)c1	19745247	BMFKIFPJIPZKBT-UHFFFAOYSA-N	271.323	4.292	0	40	CIAB	
Fc1ccccc1CNc1ccc(Br)cc1F	19908053	SITQQGOVQXDRLE-UHFFFAOYSA-N	298.130	4.339	0	40	CIAB	
CCOc1ccc(CNc2cc(C)ccc2C)cc1	19992892	XHHKLEAILMWMCB-UHFFFAOYSA-N	255.361	4.314	0	40	CIAB	
CCN(CC)c1ccc(C(=O)/C=C/c2ccccc2)cc1	34580701	YAGNCTYHGODAOG-XNTDXEJSSA-N	279.383	4.429	0	40	CIAB	
CCCn1c(CN(C(C)C)C(C)C)nc2ccccc21	35167708	OXOWFEIFPUNKKC-UHFFFAOYSA-N	273.424	4.065	0	40	CIAB	
CC(C)CN(CC(C)C)c1nc2ccccc2s1	59461261	YBDKRRNRZIZYMR-UHFFFAOYSA-N	262.422	4.415	0	40	CIAB	
C[C@@H]1C(=O)[C@@H](C)[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	73310215	UGXYFKZVHUXJED-LNMJFAINSA-N	293.410	4.256	0	40	CIAB	
Cc1ccccc1C(=O)N1CCC(c2ccsc2)CC1	75157098	KXOMUIZCHSLFNA-UHFFFAOYSA-N	285.412	4.076	0	40	CIAB	
CC(C)Oc1ccc([C@H]2CC(=O)c3ccccc3N2)cc1	169970552	SHKBYMKZAXXDCA-QGZVFWFLSA-N	281.355	4.213	0	40	CIAB	
CCC1(NC(=S)Nc2cccc(Cl)c2)CCCC1	225844691	QFYAKZSYSRETNI-UHFFFAOYSA-N	282.840	4.349	0	40	CIAB	
O=C(NC1CCCCC1)c1ccc2sc(Cl)nc2c1	225974541	JLCLNLUYWLJOCZ-UHFFFAOYSA-N	294.807	4.012	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=O)c1cccc(N)c1	226265202	BLYIHRBPSFKUSW-GFCCVEGCSA-N	268.360	4.035	0	40	CIAB	
COc1cc2scc(Cl)c2c(Br)c1O	228953194	HPHLJVTZTCLHDM-UHFFFAOYSA-N	293.569	4.031	0	40	CIAB	
O=C(O)c1cccc(-c2cc(Cl)cc(Cl)c2)c1F	231304016	PFMYKQMYCHZARW-UHFFFAOYSA-N	285.101	4.498	0	40	CIAB	
Cc1cc(C(=O)Nc2cccc3ccccc23)c(C)n1C	339620846	PZIZORLLXGNCRW-UHFFFAOYSA-N	278.355	4.047	0	40	CIAB	
CCc1ccc(CNC(=S)c2ccc(Cl)cc2)cc1	408572726	HYAODSYOJZTIES-UHFFFAOYSA-N	289.831	4.368	0	40	CIAB	
c1ccc(C[C@@H]2COC(c3cc4ccccc4s3)=N2)cc1	1988188070	QBUPEBCAADHHLJ-OAHLLOKOSA-N	293.391	4.289	0	40	CIAB	
CCOc1ccc(CNc2cc(C)ccc2C)cc1OC	479314	KDAGBUCBLLDOHM-UHFFFAOYSA-N	285.387	4.323	0	40	CIAB	
C[C@@H](O)/C(=C/c1ccc(Cl)cc1)c1ccccc1	1665255	XAZWJVIHWPRJLS-COOUDCDJSA-N	258.748	4.261	0	40	CIAB	
O=C(CCc1ccc(F)cc1)c1ccc(F)c(Cl)c1	2517396	RZCBMJGAEZQBTF-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
CC(C)OC(=O)c1cc(-c2ccccc2)nc2ccccc12	3135979	CCCUORGZAVPROT-UHFFFAOYSA-N	291.350	4.467	0	40	CIAB	
C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@@]12O	3843895	UFWLHXXEDJTCFL-CNVOIPLFSA-N	290.447	4.103	0	40	CIAB	
CC1(C)C(=O)OC2=C(CCCC2)[C@@H]1c1ccccc1	3850140	UNEWNGKKBJJHQV-HNNXBMFYSA-N	256.345	4.181	0	40	CIAB	biogenic
COc1ccc2sc(Nc3ccc(F)cc3F)nc2c1	5122866	ZBJZAJRFCAHRIK-UHFFFAOYSA-N	292.310	4.327	0	40	CIAB	
CC[C@H](C)NC(=O)c1sc2cc(C)ccc2c1Cl	6120947	XMLXIBLTNCYMSU-VIFPVBQESA-N	281.808	4.391	0	40	CIAB	
Cc1cc(COC(=O)c2ccc(-c3ccccc3)cc2)no1	7757210	AFXMPAQWQZALDN-UHFFFAOYSA-N	293.322	4.007	0	40	CIAB	
CC(C)NC(=S)N[C@@H](C)c1ccc(-c2ccccc2)cc1	7787349	JFSWJZAAJTXBJB-AWEZNQCLSA-N	298.455	4.287	0	40	CIAB	
CC[C@H](Oc1ccc(C)cc1)C(=O)N[C@H](C)c1ccccc1	8041366	VPAAZEOXRCQNDT-QAPCUYQASA-N	297.398	4.030	0	40	CIAB	
Cc1cccc(NC(=O)CCC(=O)c2cc(C)ccc2C)c1	8206824	JWEDWMXJOWVNIS-UHFFFAOYSA-N	295.382	4.213	0	40	CIAB	
C[C@]12CC[C@@H]3c4ccccc4CC[C@@H]3[C@@H]1CCC2=O	8299179	LGHBWDKMGOIZKH-CVYDXHPNSA-N	254.373	4.112	0	40	CIAB	biogenic
Nc1ccc(-c2cc3cc(Br)ccc3o2)cc1	8419211	YCIJKCOLDBIXOX-UHFFFAOYSA-N	288.144	4.445	0	40	CIAB	
Nc1ccc(Oc2ccc(F)c(F)c2)c(C(F)(F)F)c1	14630280	IUESBFZKQHFNIG-UHFFFAOYSA-N	289.203	4.358	0	40	CIAB	
COc1ccc(C(=O)O)cc1-c1ccc(C(C)(C)C)cc1	21950820	NVFGETMGPXYGIR-UHFFFAOYSA-N	284.355	4.358	0	40	CIAB	
CSc1ccc(C(=O)Nc2c(C)cccc2C)cc1	23116918	OZTHGOIADTVDDU-UHFFFAOYSA-N	271.385	4.278	0	40	CIAB	
CCCCCC(=O)N[C@H](C)c1cc2cccc(OC)c2o1	25199444	AOEBELCEUBNKQC-GFCCVEGCSA-N	289.375	4.199	0	40	CIAB	
O=C(/C=C/c1ccc(-c2ccccc2)s1)N1CCCCC1	29651615	XSTVTZLGAPNPAX-ZRDIBKRKSA-N	297.423	4.441	0	40	CIAB	
CCCn1c(=O)cc(Nc2ccccc2F)c2ccccc21	38236701	KXHPIJADZHGEQQ-UHFFFAOYSA-N	296.345	4.294	0	40	CIAB	
Cc1cccc(NC(=O)N2CC[C@H]3CCCC[C@@H]3C2)c1C	40095331	HUZFZEJFKBBPAL-HZPDHXFCSA-N	286.419	4.347	0	40	CIAB	
CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(C)cc1	44842220	WPMRBMURMWBDQD-QGZVFWFLSA-N	297.398	4.408	0	40	CIAB	
CCCOc1ccc(C(=O)c2cnc3ccccc3c2)cc1	45028956	QQVKXYIWLFOYQZ-UHFFFAOYSA-N	291.350	4.255	0	40	CIAB	
CCn1ccnc1CN[C@@H](C)c1ccc(Cl)c(Cl)c1	51921065	PSOBEBGVNZEBJP-JTQLQIEISA-N	298.217	4.061	0	40	CIAB	
Cc1ccc(Sc2cc(Cl)nc(C)n2)c(C)c1	52837709	SYKRSDQNHKBNSE-UHFFFAOYSA-N	264.781	4.206	0	40	CIAB	
O=C(CCSc1ccccc1)NCCC1=CCCCC1	60634285	ISDNFLLYIYUVSX-UHFFFAOYSA-N	289.444	4.176	0	40	CIAB	
Cc1cc(C)c2nc(-c3ccc(Cl)c(N)c3)[nH]c2c1	70462793	TZBFSLGFBKMLGH-UHFFFAOYSA-N	271.751	4.082	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@@H]1/C=C/c1ccccc1	72207772	VQLPMQJOAZCUPM-CJTWTEFWSA-N	287.403	4.489	0	40	CIAB	
Clc1ccc([C@H]2CCCN2Cc2ccccc2)cn1	72211440	LDRNRTMAYVABSO-OAHLLOKOSA-N	272.779	4.072	0	40	CIAB	
Cc1ccc2c(c1)C1(CC2)CCN(Cc2ccco2)CC1	96052538	APTPZYBDNCQGDI-UHFFFAOYSA-N	281.399	4.068	0	40	CIAB	
C[C@H]1C[C@H](O)[C@H]([C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C[C@@H]1C	100770034	UNCFQTHQEXAQIY-XUETUITRSA-N	264.453	4.492	0	40	CIAB	
O=C(Cc1cccs1)c1ccc(OC(F)(F)F)cc1	131268689	MBIATBDDNQUZJV-UHFFFAOYSA-N	286.274	4.072	0	40	CIAB	
CCC[C@@H](C(=O)O)N1c2ccc(C)cc2[C@@H](C)CC1(C)C	223216485	VTLPNNATMLJUGU-BBRMVZONSA-N	289.419	4.341	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)[C@@H](C)Sc1ccccc1	223409488	RPBUNNDRJQLIDS-HUUCEWRRSA-N	293.476	4.500	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)Cc1cccc(Cl)c1	224268408	CFYINPVLHXGLAZ-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
Cc1cc(C)c(C(=O)N[C@H](C)c2ccccc2C)cc1C	225651756	MUIPMRXRXRFKTO-MRXNPFEDSA-N	281.399	4.411	0	40	CIAB	
Cc1cc(-n2cccc2)ccc1N1CCC(C)CC1	226275953	IIBZTTGWFCGIIC-UHFFFAOYSA-N	254.377	4.022	0	40	CIAB	
O=C(NC[C@H]1C[C@H]2CC[C@H]1C2)Nc1cccc2ccccc12	254490217	QWJTUFVWFHAPLC-CWRNSKLLSA-N	294.398	4.398	0	40	CIAB	
CC[C@@H](C)C(=O)c1c(C)cc(Br)cc1C	308781557	CWWMLFMNVMYUNK-MRVPVSSYSA-N	269.182	4.295	0	40	CIAB	
CC[C@@H](C)Sc1cc(Br)ccc1OC	388668051	FPJNDCZYTTYREI-MRVPVSSYSA-N	275.211	4.348	0	40	CIAB	
CCCc1cc(=O)oc2cc(OCc3ccccc3)ccc12	44694	ZUKCMSURZUEGRH-UHFFFAOYSA-N	294.350	4.325	0	40	CIAB	biogenic
Cc1cccc(C(=O)Nc2nc3c(C)cc(C)cc3s2)c1	345574	IKROGBLJRBLBRA-UHFFFAOYSA-N	296.395	4.474	0	40	CIAB	
Cc1ccc(O[C@H](C)C(=O)Nc2ccc(C)cc2C)cc1	363194	DWENAHYMUDCUBC-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
CC(=O)NC1CCC(CCC2CCCCC2)CC1	1688448	GJPJNJUXJVRTOO-UHFFFAOYSA-N	251.414	4.042	0	40	CIAB	
Cc1cc(C)c(C)c(OCCCCNCc2ccco2)c1	3247093	TVFJCSAMJGSPLF-UHFFFAOYSA-N	287.403	4.154	0	40	CIAB	
CCc1ccc(NC(=O)CSCc2ccccc2C)cc1	3601215	ZXYLUNBOIRRRCV-UHFFFAOYSA-N	299.439	4.429	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)c1nn(-c3ccccc3)cc12	3845392	VVPMADGORGSUFT-WMLDXEAASA-N	252.361	4.047	0	40	CIAB	biogenic
CCCCCC(=O)Nc1ccc(N(CC)CC)cc1	4661186	YAQNNMWWHAJJGO-UHFFFAOYSA-N	262.397	4.052	0	40	CIAB	
CN(C)c1ccc2nc(/C=C\c3ccccc3)ccc2c1	4824783	IYKPSYHCZMTSFA-NTMALXAHSA-N	274.367	4.471	0	40	CIAB	
Cc1cccc(C)c1NC(=O)Nc1c[nH]c2ccccc12	5299972	BTOMYDRNTCSPBF-UHFFFAOYSA-N	279.343	4.429	0	40	CIAB	
Cc1ccc([C@@H]2C[C@H](O)[C@H](C)[C@@H](c3ccc(C)cc3)N2)cc1	5601009	XUTBFEKNQJBEOI-KNTRFNDTSA-N	295.426	4.076	0	40	CIAB	
COc1ccc(Nc2cc(C)nc3ccccc23)cc1	6235771	IDYPPINOEMTNLD-UHFFFAOYSA-N	264.328	4.295	0	40	CIAB	
CCCCCNC(=O)CCc1ccc(C(C)(C)C)cc1	10332420	UAFZAQHCVQUNCX-UHFFFAOYSA-N	275.436	4.223	0	40	CIAB	
O=C(c1cccc(F)c1)c1ccc(Cl)c(Cl)c1	11631591	MJADLEZEPKBNPE-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
Cc1cccc(CSc2nnc(Cc3ccccc3)o2)c1	12249301	LXDFNDAAWNWKFL-UHFFFAOYSA-N	296.395	4.261	0	40	CIAB	
CCCCSc1nc(-c2cc(Cl)ccc2OC)n[nH]1	14129196	GAIOUSCRDICUQR-UHFFFAOYSA-N	297.811	4.026	0	40	CIAB	
C[C@H](NC(=O)c1ccco1)c1ccc(Cl)c(Cl)c1	14424913	DZJYKKZVDAKKIQ-QMMMGPOBSA-N	284.142	4.077	0	40	CIAB	
C[C@H](NC(=O)Nc1ccccc1)c1ccc2c(c1)CCCC2	18174145	OAAXBMGQRMIAEY-AWEZNQCLSA-N	294.398	4.448	0	40	CIAB	
Clc1ccccc1CNc1ncccc1Cl	21028855	PNUNJWNVXNEGIN-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
Cc1cc(C)c(NC(=O)N[C@H](C)c2ccc(C)o2)c(C)c1	40095786	FFYKSZNAOFMCEW-CQSZACIVSA-N	286.375	4.396	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)c2ccc(Cl)nc2)cc1	45038768	XOGOUOUUXVZUDN-UHFFFAOYSA-N	273.763	4.264	0	40	CIAB	
CC(C)Oc1ccccc1[C@@H](C)NC(=O)C[C@H]1C=CCC1	48324436	OWHQJSLUHKOPHQ-CABCVRRESA-N	287.403	4.007	0	40	CIAB	
Clc1ccc(-c2nc(Cl)cc(Cl)n2)cc1	58048980	GFMYIEIPQDGPCN-UHFFFAOYSA-N	259.523	4.104	0	40	CIAB	
O=C(O)[C@H](Cc1ccc2ccccc2c1)c1ccccc1	89064363	JLLIWQLPMBUYJR-GOSISDBHSA-N	276.335	4.251	0	40	CIAB	
FC(F)(F)c1ccc(N2CCCC2)cc1Br	95080855	FGXWLLAPDOVIOZ-UHFFFAOYSA-N	294.114	4.068	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2	102062478	VQRWDUMGQKOVHE-SDDRHHMPSA-N	263.768	4.023	0	40	CIAB	
Clc1ccc2c(c1)[C@H]1Oc3ccc(Cl)cc3[C@H](O2)O1	104126557	NSYIKSKALQNFGY-OKILXGFUSA-N	295.121	4.492	0	40	CIAB	
FC(F)(F)c1ccc2c(c1)nc(Cl)c1cccn12	196178724	SHVKZJOZUFVVOI-UHFFFAOYSA-N	270.641	4.160	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(C)c(Cl)c2)c(C)c1	223872523	IZSJJAIEEKOIOD-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
CC(=O)Nc1ccccc1SCc1cccc(C)c1	409177287	CNNZOMJPUJVXOM-UHFFFAOYSA-N	271.385	4.246	0	40	CIAB	
Brc1cccc2c(OC3CCCC3)ccnc12	685937838	VUKHJRAYQIIFPI-UHFFFAOYSA-N	292.176	4.319	0	40	CIAB	
Cc1ccc(O[C@H](C)C(=O)Nc2cccc(C)c2C)c(C)c1	364862	AJJTYGZAXVHZQL-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
Cc1ccc(F)c(N[P@@](C)(=O)Oc2ccccc2)c1	1263264	DPIUOHDETLOPOQ-IBGZPJMESA-N	279.251	4.448	0	40	CIAB	
O=C(c1ccccc1)c1cc2cc(Cl)ccc2o1	1508217	HHVWKUYWGYDTMC-UHFFFAOYSA-N	256.688	4.317	0	40	CIAB	
C[C@@]1(c2ccc(Cl)cc2)OC[C@@H](c2ccccc2)O1	1689335	VGDXAPPMEHVANL-JKSUJKDBSA-N	274.747	4.301	0	40	CIAB	
C[P@@](=O)(Nc1ccc(F)cc1)Oc1ccc(F)cc1	2809940	WDXRJLYXWVIDAT-IBGZPJMESA-N	283.214	4.279	0	40	CIAB	
COc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1	4689710	ZKGGKWRWVKRQBL-UHFFFAOYSA-N	295.426	4.150	0	40	CIAB	
Cc1nc(-c2ccc(Oc3ccc(C)c(C)c3)cc2)no1	4784030	WDRRCWRLGKCCDF-UHFFFAOYSA-N	280.327	4.454	0	40	CIAB	
Cc1cccc2c1[C@H]1[C@@H](CC2=O)C(=O)c2ccccc2[C@@H]1C	5742911	SATOUVLUQQHSBN-JOKNJTHLSA-N	290.362	4.281	0	40	CIAB	
C[C@H]1CCC[C@H](C)N1NC(=O)Nc1cccc2ccccc12	6853243	GCWLJJIAVCLHFW-KBPBESRZSA-N	297.402	4.139	0	40	CIAB	
C[C@H](SCC(=O)Nc1ccccc1)c1ccccc1	7210478	DFAAIWXUPICNQB-ZDUSSCGKSA-N	271.385	4.120	0	40	CIAB	
CC[C@@H](C)[C@H](C(=O)NCc1ccccc1F)c1ccccc1	7754445	FSBYTNBBJBBLCQ-KDOFPFPSSA-N	299.389	4.272	0	40	CIAB	
O=C(NC1c2ccccc2-c2ccccc21)[C@@H]1CC=CCC1	9364905	GTLJIFJVRANXQW-CQSZACIVSA-N	289.378	4.229	0	40	CIAB	
Cc1ccc(C(=O)N2CCC[C@@H]2c2ccccc2)cc1C	9895095	CZXRYBYPPUAIGS-GOSISDBHSA-N	279.383	4.281	0	40	CIAB	
c1ccc(Cc2csc3nc4ccccc4n23)cc1	13212400	QIRHUGZWIXICLP-UHFFFAOYSA-N	264.353	4.140	0	40	CIAB	
C[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccc(Cl)s1	13744593	VQDXCZVUEKMFSX-MRVPVSSYSA-N	298.770	4.423	0	40	CIAB	
CCCCn1nc(C)c2c(C(F)F)cc(C(F)F)nc21	17022164	DYMKQJFNMFVVPP-UHFFFAOYSA-N	289.276	4.415	0	40	CIAB	
COc1ccc(NCCOc2ccc(C)cc2)cc1Cl	19738093	QCHSUWGFDPQBNZ-UHFFFAOYSA-N	291.778	4.148	0	40	CIAB	
CC[C@H](C(=O)c1ccc(F)c(F)c1)c1ccccc1	37357739	CLHDFLCRYVJIAZ-ZDUSSCGKSA-N	260.283	4.341	0	40	CIAB	
CC(C)(C)c1ccc([C@@H]2CCCN2C(=O)C2CC2)cc1	46674410	NSBCSABIYVCQIP-INIZCTEOSA-N	271.404	4.058	0	40	CIAB	
CCC(CC)NC(=O)Nc1ccc(C)cc1Br	48290199	QOOARIAYPLSROU-UHFFFAOYSA-N	299.212	4.068	0	40	CIAB	
CCCCCOCc1ccc(Br)cc1	49601176	KCIVPZDGEOSNDK-UHFFFAOYSA-N	257.171	4.156	0	40	CIAB	
CCOc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CC=CCC2)cc1	52975759	BHRPHDAKRCGKRN-AEFFLSMTSA-N	299.414	4.105	0	40	CIAB	
Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cc1Cl	72093979	JVFMJOPITLSSMI-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
CCSc1ccc([C@H]2CCCCN2CC(C)C)cn1	72217144	FLSVRPJPWFVNPC-OAHLLOKOSA-N	278.465	4.377	0	40	CIAB	
Cc1ccc(Oc2ccc(C(=O)NC3CCCC3)o2)cc1	72260089	USSAASHHZNLHSY-UHFFFAOYSA-N	285.343	4.053	0	40	CIAB	
Fc1ccccc1CN(Cc1cccnc1)Cc1ccoc1	72398308	JGZYEKRDORKSES-UHFFFAOYSA-N	296.345	4.016	0	40	CIAB	
Cc1cccc([C@@H]2CCCN2Cc2cnc(C3CC3)s2)n1	93453601	GKQXYTABWYZHKX-INIZCTEOSA-N	299.443	4.061	0	40	CIAB	
O=C(O)CC1(CC(=O)c2ccc(Cl)c(F)c2)CCCC1	95634038	ODPGGTRJPVXKMD-UHFFFAOYSA-N	298.741	4.087	0	40	CIAB	
CC(C)(C)OC(=O)N1CCC(c2ccccc2)=C(F)C1	96028464	JQTMLRFXHMFQRG-UHFFFAOYSA-N	277.339	4.008	0	40	CIAB	
CC(C)(C)c1cc(C(C)(C)C)c2oc(=O)ccc2c1	96171831	OOGQCYXCKKNGMO-UHFFFAOYSA-N	258.361	4.388	0	40	CIAB	
CCOc1ccc(NC(=O)C2[C@H]3CC/C=C/CC[C@@H]23)cc1	102706375	YVWQXXBVWBEEKI-GAEGECQVSA-N	285.387	4.016	0	40	CIAB	
CCOP(=O)(Cc1c(C)oc2c1CCCC2)OCC	107590128	HVHFGEDLIKRYRA-UHFFFAOYSA-N	286.308	4.233	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)CCc1ccccc1F	225117636	HYBQCVWYMORMFL-AWEZNQCLSA-N	279.399	4.091	0	40	CIAB	
CCCC[C@](C)(OCC)C(=O)Nc1ccc(OCC)cc1	225697800	XGWNKEXGXFGZGT-KRWDZBQOSA-N	293.407	4.009	0	40	CIAB	
CCC[C@H](C)C(=O)c1ccc(F)c(C(F)(F)F)c1	228485781	IBFIYCNVFDYVOB-QMMMGPOBSA-N	262.246	4.463	0	40	CIAB	
Cc1ccc(C(=O)CCc2ccccc2)c(Cl)c1	235858510	OAPHQWORYSVSAF-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
Cc1ccc(CSc2nnc(-c3cccs3)o2)cc1	421724	QBGDHIGAYIBCPW-UHFFFAOYSA-N	288.397	4.399	0	40	CIAB	
Cc1c(Cl)cccc1NC(=S)N1CCC[C@@H](C)C1	477855	XRIJGJBDJOOCPZ-SNVBAGLBSA-N	282.840	4.077	0	40	CIAB	
Cc1cc(C)cc(-c2nc(-c3ccccc3)no2)c1	496719	BRHDLTAGTBOWCG-UHFFFAOYSA-N	250.301	4.020	0	40	CIAB	
Cc1cc2nc3n(c2cc1C)C(=O)c1cc2ccccc2cc1-3	1556951	PNGSKNDJGVMGLW-UHFFFAOYSA-N	298.345	4.475	0	40	CIAB	
ClC(Cl)(Cl)/C=C/c1cnc2ccccc2n1	1681135	UPAOWTAFCNXMEO-AATRIKPKSA-N	273.550	4.013	0	40	CIAB	
CC[C@@H]1C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C1(C)C	3172151	KAVUZQCUMZWPBH-KGLIPLIRSA-N	293.838	4.419	0	40	CIAB	
C[C@@H](NC(=O)Nc1c[nH]c2ccccc12)c1ccccc1	5299891	CDOWGOVNEAROPH-GFCCVEGCSA-N	279.343	4.051	0	40	CIAB	
O=C1c2cccc3cccc(c23)N1Cc1ccccc1	5553198	WIGKWUCTUWHCFL-UHFFFAOYSA-N	259.308	4.000	0	40	CIAB	
CCOP(=O)(OCC)/C(F)=C\c1ccccc1	5822651	VUAMDAUEABLOIX-BENRWUELSA-N	258.229	4.221	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(C)c(Cl)c2)nc1	7143588	OINRPMZAOUOKJA-UHFFFAOYSA-N	291.807	4.161	0	40	CIAB	
CCC[C@H](C)NC(=O)c1c(OCC)ccc2ccccc12	8382817	JYLDBKSJKMOWOM-ZDUSSCGKSA-N	285.387	4.157	0	40	CIAB	
CCc1ccc(NC(=O)Cc2coc3cc(C)ccc23)cc1	9430887	NQWDTTAGMGBRAQ-UHFFFAOYSA-N	293.366	4.485	0	40	CIAB	
CC(C)CCNC(=O)c1ccccc1OCc1ccccc1	13687262	OJQWPKZKJAQGND-UHFFFAOYSA-N	297.398	4.042	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)c1sccc1C	23673820	ZOGRMUAYWQOCNB-UHFFFAOYSA-N	273.401	4.434	0	40	CIAB	
O=C(O)c1ccc(OCc2ccccc2)c2ccccc12	35940881	JMTFAIVHIUNGRO-UHFFFAOYSA-N	278.307	4.117	0	40	CIAB	
CSc1ccccc1NC(=O)c1ccc(C)cc1C	36699804	PUXWXBRIGBVMRI-UHFFFAOYSA-N	271.385	4.278	0	40	CIAB	
Cc1ccsc1C(=O)N(C)Cc1cccc2ccccc12	40069580	ACQBVBDSVJRXFD-UHFFFAOYSA-N	295.407	4.482	0	40	CIAB	
CCN(C(=O)CCc1ccccc1F)c1cc(C)ccc1C	58714054	KXQCGGXESZFLNK-UHFFFAOYSA-N	299.389	4.428	0	40	CIAB	
CC1=Nc2c(c(O)nn2C(C)C)[C@H](c2cccs2)S1	71285315	MHTLCOUWMUNSEK-NSHDSACASA-N	293.417	4.117	0	40	CIAB	
O=C(c1ccc(F)c(Cl)c1)c1cc(F)c(F)cc1F	95916178	KZWJLTODQPAODO-UHFFFAOYSA-N	288.627	4.127	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1c[nH]c2ccc(F)cc12	111683063	QJSUFDVVFLJRRW-UHFFFAOYSA-N	273.694	4.191	0	40	CIAB	
CC(C)CN1Cc2ccccc2-c2c(cnn2C(C)(C)C)C1	306140421	UTHGKYFYLDAJOZ-UHFFFAOYSA-N	297.446	4.277	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccc(C)c(C)c1	1775969183	ANSCFRHGLFCLCV-CALCHBBNSA-N	284.403	4.408	0	40	CIAB	
COc1ccc(C2=C[C@@H](c3ccccc3)SC(=N)N2)cc1	33834	AYITWDXVKBAWAO-INIZCTEOSA-N	296.395	4.049	0	40	CIAB	
Cc1ccc2oc(-c3ccc(Cl)cc3)c(O)c(=O)c2c1	115254	YGUYWKUEUMKQAP-UHFFFAOYSA-N	286.714	4.127	0	40	CIAB	
Cc1nn(-c2cccc3cccnc23)c2c1[C@H]1[C@@H](C2)C1(C)C	485935	ZPQTZDKQKILKAV-CXAGYDPISA-N	289.382	4.025	0	40	CIAB	biogenic
CCCc1cc(=O)oc2c(C)c3c(cc12)CCC(C)(C)O3	491274	JJDANHFWHIIVRC-UHFFFAOYSA-N	286.371	4.158	0	40	CIAB	biogenic
Cc1ccc(CC(=O)Nc2ccc3ccccc3c2)cc1	578077	MZLHBXRZTYCVTF-UHFFFAOYSA-N	275.351	4.329	0	40	CIAB	
COc1ccc2c(c1)CCC1=C2CC[C@]2(C)C1=CCC[C@H]2O	1713934	GCSVNNSSUFCOCR-WOJBJXKFSA-N	296.410	4.276	0	40	CIAB	biogenic
O=C(CCc1ccc(F)cc1)c1ccc(F)cc1Cl	2517403	VMCODRPPOQEXJR-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)c1cccnc1Cl	2738735	TUNFEFWCJZTEQZ-UHFFFAOYSA-N	288.778	4.112	0	40	CIAB	
CCCOc1ccc(Cn2c(C)nc3ccccc32)cc1	4269976	LPTDSAYBPNFSLB-UHFFFAOYSA-N	280.371	4.182	0	40	CIAB	
CSc1nc2ccccc2n1Cc1ccc(Cl)cc1	5238598	JPTHXBVNXGHZQB-UHFFFAOYSA-N	288.803	4.460	0	40	CIAB	
CCCCCNCc1ccc(-c2ccccc2F)o1	7261331	PXDNBFJDRAQGAG-UHFFFAOYSA-N	261.340	4.366	0	40	CIAB	
Cc1cccc(NC(=S)Nc2ccc(C)cc2F)c1	16181635	UZZSPGNMDAXNBL-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
CCCCc1ccc(NC(=O)Cc2cccc(F)c2)cc1	19934952	DPTHZOGGVFEIOX-UHFFFAOYSA-N	285.362	4.350	0	40	CIAB	
CCOc1cc(CNc2cc(C)ccc2C)ccc1O	19964574	CPNVZIAMEKXTAW-UHFFFAOYSA-N	271.360	4.020	0	40	CIAB	
CC[C@@H](NCc1cccc(F)c1)c1ccc(F)cc1	20473398	MQNOJJXECXOJTA-MRXNPFEDSA-N	261.315	4.206	0	40	CIAB	in-vitro
Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2)cc1	20492450	ABXVDIVVWYIUIQ-GFCCVEGCSA-N	273.763	4.139	0	40	CIAB	
C[C@H]1c2cccn2CCN1Cc1cccc2ccccc12	21579348	GIFHONHHXVOEJK-HNNXBMFYSA-N	276.383	4.218	0	40	CIAB	
C[C@@H](NC(=O)c1cccc2ccccc12)c1ccc(F)cc1	23055668	PJEJGXGIUJGCGV-CYBMUJFWSA-N	293.341	4.470	0	40	CIAB	
C[C@@H]1c2cccn2CCN1C(=O)c1ccc(C(C)(C)C)cc1	29378875	OOFREMUQNGODNW-CQSZACIVSA-N	296.414	4.003	0	40	CIAB	
CCc1ccccc1NC(=O)c1ccc(N2CCCC2)cc1	36139680	ZJONALOHVKKWAA-UHFFFAOYSA-N	294.398	4.102	0	40	CIAB	
COc1ccc(-c2nc(-c3cccc(N)c3)sc2C)cc1	36912336	PJFNOBJAPYDQGV-UHFFFAOYSA-N	296.395	4.376	0	40	CIAB	
CCOc1cccc(CN[C@H]2CCCc3ccccc32)c1	37678370	BBEJVYFRUOFJTK-IBGZPJMESA-N	281.399	4.253	0	40	CIAB	
Cc1cc(Cl)cc2sc(NCc3cccnc3)nc12	42379466	NBLVHWNPJDQFMV-UHFFFAOYSA-N	289.791	4.265	0	40	CIAB	
CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1	44905008	YHSWLRPMNJDECZ-HNNXBMFYSA-N	289.762	4.136	0	40	CIAB	
CCc1ccc2oc(-c3cccc(OC)c3)nc2c1	62536652	PJSQQEBGYSHHJE-UHFFFAOYSA-N	253.301	4.066	0	40	CIAB	
CC(C)C[C@@H](NCc1ccsc1)c1ccccn1	95420289	RPAAMBKYGJODSG-OAHLLOKOSA-N	260.406	4.020	0	40	CIAB	
CC1=CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3[C@H]2C1	102804851	KQDDHWGHKMLCGS-AZOIQLNYSA-N	278.399	4.053	0	40	CIAB	biogenic
CC(C)Oc1ccccc1-c1nc(-c2cnccn2)cs1	225455714	WFHQGSJQHRTEEJ-UHFFFAOYSA-N	297.383	4.054	0	40	CIAB	
CC[C@H](NC(=S)Nc1cccc(C)n1)c1ccc(C)cc1	225486315	ROQWFZFCJZPXCP-HNNXBMFYSA-N	299.443	4.136	0	40	CIAB	
CC[C@@H](C)Oc1ccc(NC(=O)C(C)(C)C)cc1C	225592931	WHFLNCLQCOHMFD-GFCCVEGCSA-N	263.381	4.157	0	40	CIAB	
CCN1C(=O)/C(=C\C=C\c2ccccc2)c2ccccc21	409109877	NCKANNUAUQVDOG-IVGDQMPXSA-N	275.351	4.150	0	40	CIAB	
Cc1cccc(-c2noc(-c3ccc(C)c(C)c3)n2)c1	199805	GQHPGNKAUIEFIM-UHFFFAOYSA-N	264.328	4.329	0	40	CIAB	
Cc1ccc(Sc2[nH]c(-c3ccccc3)nc2C=O)cc1	1386373	WQTUXSFGNLSJMP-UHFFFAOYSA-N	294.379	4.349	0	40	CIAB	
Fc1ccc(Nc2ncnc3cc(Cl)ccc23)c(F)c1	1387045	UJKBNGPANFSJAV-UHFFFAOYSA-N	291.688	4.305	0	40	CIAB	
O=c1oc(-c2ccc(Cl)cc2)nc2cc(Cl)ccc12	1635730	SRFFMFMPHOQMCM-UHFFFAOYSA-N	292.121	4.162	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1C(=O)Nc1ccccc1Cl	2772568	KEHVFZJJUBLBKB-LLVKDONJSA-N	286.762	4.323	0	40	CIAB	
CC[C@@H](C(=O)Nc1ccc(C)cc1)c1ccc(C)cc1	3846373	NAAKOXFMFLWFRG-QGZVFWFLSA-N	267.372	4.436	0	40	CIAB	biogenic
CCC[C@H](C(=O)Nc1ccc(OC)cc1)c1ccccc1	6152167	DTKFBDDKFUTELS-KRWDZBQOSA-N	283.371	4.218	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2cc(C)ccc2OC)cc1	8304125	NREJHZQMKDJMCA-UHFFFAOYSA-N	297.398	4.137	0	40	CIAB	
C[C@H]1CC[C@H](C)N1c1ccc(N2CCCCCC2)c(N)c1	8701424	QJLFVPBZBLWBRE-GJZGRUSLSA-N	287.451	4.026	0	40	CIAB	
Clc1ccccc1CN1C=C[C@H](c2ccccc2)O1	12959718	VNKZTRGVUTUMSZ-MRXNPFEDSA-N	271.747	4.342	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1C(=O)Nc1ccccc1Cl	16608846	SRANOLNGPMVGMI-PHIMTYICSA-N	266.772	4.135	0	40	CIAB	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	16890045	RAJWOBJTTGJROA-KVGGFXGBSA-N	288.431	4.167	0	40	CIAB	
Fc1cccc(F)c1NC(=S)Nc1ccccc1Cl	19075140	MEUMFYZJCVPXDY-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
Cc1ccc(C)c(OCCNCc2ccccc2Cl)c1	19737603	ILPNVCUZQOLYNW-UHFFFAOYSA-N	289.806	4.125	0	40	CIAB	
CC[C@@H](NC(=O)c1cccc(Cl)c1)c1ccccc1	20458127	ABWHVZKMFCJSLI-OAHLLOKOSA-N	273.763	4.221	0	40	CIAB	
CC[C@@]1(C)Nc2ccccc2C(=O)N1C1CCCCC1	20636632	QYTWOMDHUFMNBQ-KRWDZBQOSA-N	272.392	4.013	0	40	CIAB	
O=C(N[C@H](c1cccs1)C1CCCC1)c1ccsc1	32396919	SAEBEHRVROCRLB-AWEZNQCLSA-N	291.441	4.471	0	40	CIAB	
FC(F)(Br)[C@](F)(Cl)C1=CCCCC1	64220177	UFWHQTLVLTZNKX-ZETCQYMHSA-N	277.511	4.379	0	40	CIAB	
Clc1ncccc1[C@@H]1CCCCN1Cc1ccccc1	72211524	YVZCYVDPXSTFTD-INIZCTEOSA-N	286.806	4.462	0	40	CIAB	
CCOc1ccccc1NC(=O)[C@@H]1[C@H]2CCCCC=C[C@@H]21	85420870	ZRVMNDIIRNBUOD-ZQIUZPCESA-N	285.387	4.016	0	40	CIAB	
Clc1ccc(CNCc2csc(C3CCC3)n2)cc1	95093920	DQCCSLAEHCIPQO-UHFFFAOYSA-N	292.835	4.354	0	40	CIAB	
C/C(=C\C(=O)N(Cc1ccco1)c1ccccc1F)C1CC1	96297995	GSEFUTRTDQQWIN-ACCUITESSA-N	299.345	4.308	0	40	CIAB	
Fc1cccc(F)c1COc1ccc(Br)cc1	96303069	DFQBPYYFDIWXBS-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
CC(=O)Nc1ccc(-c2cc(-c3ccccc3)ccn2)cc1	98175374	BNXYHUMBPGITNX-UHFFFAOYSA-N	288.350	4.374	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)[C@@H](C)Oc1ccccc1C	224413841	OYIXMGAQEGFKEE-HZPDHXFCSA-N	291.435	4.095	0	40	CIAB	
Cc1cc(C(=O)COCc2ccccc2)cc(C)c1Cl	394801902	UNJKCFZFOBZFEY-UHFFFAOYSA-N	288.774	4.356	0	40	CIAB	
O=C1O[C@@H](Nc2ccc(Cl)cc2Cl)c2ccccc21	100272	GMQJFOQBWANULT-CYBMUJFWSA-N	294.137	4.275	0	40	CIAB	
CC(=O)c1ccc([C@@H]2C[C@H]2c2ccc(C(C)=O)cc2)cc1	1556138	NPJAVQIKKFJGLQ-OALUTQOASA-N	278.351	4.363	0	40	CIAB	
CCCCCCOc1ccc2c(C)cc(=O)oc2c1	2180699	SUUYKCTXDRBLPW-UHFFFAOYSA-N	260.333	4.061	0	40	CIAB	
Oc1ccc(-c2nc3ccccc3s2)cc1Cl	2654604	WDSGSVSKGWEOSG-UHFFFAOYSA-N	261.733	4.322	0	40	CIAB	
Fc1ccc(-c2csc(-c3ccccn3)n2)cc1F	3330118	HKCSABZFNXONHR-UHFFFAOYSA-N	274.295	4.150	0	40	CIAB	
O=C(O)/C(=C\c1cccc(Cl)c1)c1cccs1	4206180	PZSZVSZONHQZQF-FLIBITNWSA-N	264.733	4.027	0	40	CIAB	in-vitro
S=c1nc(/C=C/c2ccccc2)[nH]c2ccccc12	4387672	UAYHBRJJPVIGTQ-ZHACJKMWSA-N	264.353	4.463	0	40	CIAB	
Cc1cc2oc(=O)cc(-c3cc4ccccc4o3)c2cc1O	4586191	IDFQGQNYHLNGTB-UHFFFAOYSA-N	292.290	4.220	0	40	CIAB	biogenic
O[C@@H]1c2ccccc2-c2c(Cl)cc(Cl)cc21	4934403	WLCVDUMJUDXCNU-CYBMUJFWSA-N	251.112	4.056	0	40	CIAB	
CC[C@@H]1CN2C(=N1)c1ccccc1-c1cc(Cl)ccc12	5010648	HYSQIHPVKACTJO-GFCCVEGCSA-N	282.774	4.366	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2cc(C)oc2C)c(Cl)c1	6787272	KQVRUPKGPJSRNS-UHFFFAOYSA-N	277.751	4.419	0	40	CIAB	
O=C(CCc1ccccc1F)Nc1ccc(Cl)cc1	8267841	SVEFMNNBULBNTC-UHFFFAOYSA-N	277.726	4.050	0	40	CIAB	
CC(C)c1ccc(Oc2ccc(C(=O)O)cc2)cc1	11993888	UMZCLRYEISZZFN-UHFFFAOYSA-N	256.301	4.301	0	40	CIAB	
Cc1ccc(N[C@@H](C)c2nnc(-c3ccccc3)o2)cc1	12537530	PPOAVCWMJOOSRX-ZDUSSCGKSA-N	279.343	4.218	0	40	CIAB	
CCc1c(C=O)c(C)n(-c2ccc(C)c(C)c2)c1C	22122198	YBZNSKLNWMSOFM-UHFFFAOYSA-N	255.361	4.086	0	40	CIAB	
O=C(c1cccc(F)c1)c1cc(Cl)ccc1Cl	37378233	OEZSNIDTGVAPLT-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
CCCC(C)(C)NC(=O)c1sc(C(C)(C)C)nc1C	65041056	LBGUIBJLNGQKSR-UHFFFAOYSA-N	282.453	4.058	0	40	CIAB	
CC(C)c1noc([C@H](C)N[C@H](c2ccccc2)C2CCC2)n1	69817591	OBIUKPGQNQTCDD-XJKSGUPXSA-N	299.418	4.385	0	40	CIAB	
CCCCN1CCCC[C@H]1c1ccc(Cl)nc1C	72217925	JWZAATCXMVEBKG-AWEZNQCLSA-N	266.816	4.371	0	40	CIAB	
CCc1nc(C)cn1-c1ccc(Br)cc1Cl	95915874	VRCTYVNGXVHXDW-UHFFFAOYSA-N	299.599	4.159	0	40	CIAB	
CCCCN1c2cc(F)c(C=O)cc2C(C)=CC1(C)C	223791176	IHDNCEMDQYEOHS-UHFFFAOYSA-N	275.367	4.440	0	40	CIAB	
CCOc1ccccc1NC(=O)CCc1ccc(C)c(C)c1	224300914	HVPNYTMCFDORGR-UHFFFAOYSA-N	297.398	4.273	0	40	CIAB	
CCSc1ccccc1C(=O)NCC1=CCCCC1	224639194	HQSMKOCGAHVVHI-UHFFFAOYSA-N	275.417	4.029	0	40	CIAB	
O=C(CCc1ccccc1)c1cc(F)c(Cl)c(F)c1	575357873	YKTCDQYDDXSKDF-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
CC(C)c1c(-c2ccccc2)[nH]c2cc(O)ccc2c1=O	685938717	TZOXDHVQHYKCEU-UHFFFAOYSA-N	279.339	4.024	0	40	CIAB	
Cc1c(-c2ccccc2)c(=O)oc2ccc(Cl)cc12	58074	YMPQQKPMUYROBI-UHFFFAOYSA-N	270.715	4.422	0	40	CIAB	biogenic
Cc1ccccc1O[C@H](C)C(=O)Nc1cccc(C)c1C	364767	IEYCUIUHJITSGV-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1ccccc1	365054	YVZJJPYETIKEPU-GFCCVEGCSA-N	289.762	4.054	0	40	CIAB	
CCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O	488594	HCUPMXUJJKTILU-UHFFFAOYSA-N	270.328	4.335	0	40	CIAB	biogenic
Fc1ccc(OCc2cc(-c3ccccc3)no2)cc1	1393814	CCGJLIBJNACBQA-UHFFFAOYSA-N	269.275	4.060	0	40	CIAB	
CCC1(C)CC(=O)N(C/C=C(\C)CCC=C(C)C)C(=O)C1	1678550	SGDDRJWBBJYOKF-XNTDXEJSSA-N	291.435	4.244	0	40	CIAB	
COc1cccc(CC(=O)Nc2ccc3ccccc3c2)c1	3549174	YEHRAIOMGKQOLZ-UHFFFAOYSA-N	291.350	4.030	0	40	CIAB	
Cc1[nH]c2ccccc2c1[C@H](c1ccccn1)N1CCCC1	4123471	NYLBXJXLAMHKSG-IBGZPJMESA-N	291.398	4.057	0	40	CIAB	
CCOC(=O)N(O)c1ccc(/C=C\c2ccccc2)cc1	4995030	BRVVBAZNCCXLPO-HJWRWDBZSA-N	283.327	4.209	0	40	CIAB	
O=C(/C=C/c1c(F)cccc1Cl)Nc1ccccc1	5403360	OHRCPFGMVSFLQZ-MDZDMXLPSA-N	275.710	4.131	0	40	CIAB	
Cc1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1C	5442944	PEMYDLOPRJXRMQ-SFHVURJKSA-N	279.383	4.111	0	40	CIAB	
O=C(c1ccc(Cl)cc1)[C@@H]1C[C@H]1c1ccccc1	5684736	SESAUKNQPZECGG-LSDHHAIUSA-N	256.732	4.326	0	40	CIAB	
CC(C)c1ccc(C(=S)NCc2ccccc2)cc1	9188068	QHYYVEMTUIRDIU-UHFFFAOYSA-N	269.413	4.275	0	40	CIAB	
CSc1ccc(NC(=O)c2sccc2C)cc1	9994288	UMJBKEMLAZWSDF-UHFFFAOYSA-N	263.387	4.031	0	40	CIAB	
C[C@H]1CCCN(C(=O)/C(=C/c2ccco2)c2ccccc2)C1	10541074	FBATWONLZCTJBT-VUODPORTSA-N	295.382	4.079	0	40	CIAB	
O=C(Nc1cnc2ccccc2c1)c1cccc2cccnc12	12528276	YGGHFAZYCHPPIX-UHFFFAOYSA-N	299.333	4.035	0	40	CIAB	
Clc1ccc2ccc(/C=C/c3cccnc3)nc2c1	12553244	LOPSPDREEIIHDN-XVNBXDOJSA-N	266.731	4.454	0	40	CIAB	
C[C@@H](NC(=O)Nc1ccccc1F)c1ccc(Cl)s1	13744585	QUBWGEAHDLTGTJ-MRVPVSSYSA-N	298.770	4.423	0	40	CIAB	
Nc1cc(C(F)(F)F)ccc1Oc1cccc(F)c1	14629490	ONIAHMFOWDGCQU-UHFFFAOYSA-N	271.213	4.219	0	40	CIAB	
CC[C@@H](Oc1cccc2ccccc12)C(=O)N1CCCCC1	19934419	WJVOFLHHLFDSBV-QGZVFWFLSA-N	297.398	4.010	0	40	CIAB	
CC[C@H](Oc1cccc2ccccc12)C(=O)N1CCCCC1	19934421	WJVOFLHHLFDSBV-KRWDZBQOSA-N	297.398	4.010	0	40	CIAB	
Fc1cccc(CNc2ccc(Cl)cc2F)c1	35039894	QETBLEQWHTXEQK-UHFFFAOYSA-N	253.679	4.230	0	40	CIAB	
Cc1ccc(-c2ccc(C(=S)N(C)C)o2)cc1Cl	40542496	KCDSNZLOILCCMU-UHFFFAOYSA-N	279.792	4.146	0	40	CIAB	
CC(C)(c1ccc(O)cc1)c1ccc(Br)cc1	59320890	MRXVEVNVYRHJLJ-UHFFFAOYSA-N	291.188	4.481	0	40	CIAB	
CCCCNc1ccc([C@H]2CCCCN2C(C)C)cn1	72213679	WWWOZXIEBMBIRP-MRXNPFEDSA-N	275.440	4.229	0	40	CIAB	
CSc1ccc(C)c(NC(=O)[C@H]2C[C@H]2c2ccccc2)c1	95463138	MUNJTZGWVHLJIB-HOTGVXAUSA-N	297.423	4.459	0	40	CIAB	
C[C@@H](c1ccccn1)N(C)Cc1ccc(C(F)(F)F)cc1	95955079	DFNXLZMWDLHDNP-LBPRGKRZSA-N	294.320	4.293	0	40	CIAB	
OCc1ccc2c(c1)[C@@H]1c3cccc(c3)[C@@H]2c2ccccc21	101009978	RGPOXQLCCVHPIJ-NHCUHLMSSA-N	284.358	4.166	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)c1ccccc1CCc1ccccc1	225210999	BVFNYRNETHGXOR-MRXNPFEDSA-N	295.426	4.246	0	40	CIAB	
CCC[C@@H](C)NC(=O)CCc1ccc(Cl)c(Cl)c1	225328447	VIPYKFXVQHBHHR-SNVBAGLBSA-N	288.218	4.231	0	40	CIAB	
CC[C@@H](NC(=O)Cc1ccccc1F)c1ccc(C)cc1C	225449870	OIVASMHZEGSKPR-GOSISDBHSA-N	299.389	4.253	0	40	CIAB	
CC[C@H](CNC(=S)Nc1ccccc1)Cc1ccccc1	225629096	LKKSMPZCBHLMNA-HNNXBMFYSA-N	298.455	4.242	0	40	CIAB	
CSCCC(=O)c1cc(C(F)(F)F)ccc1Cl	382637282	GRXFPXJEFKQZRJ-UHFFFAOYSA-N	282.714	4.295	0	40	CIAB	
CC(C)C(=O)c1cc(OC(F)(F)F)ccc1Cl	575242729	FKQLUOCHVKVGRX-UHFFFAOYSA-N	266.646	4.077	0	40	CIAB	
Cc1csc2c(Br)cnc(Cl)c12	953051636	QIUDSSSVKKJTDN-UHFFFAOYSA-N	262.559	4.021	0	40	CIAB	
Cc1noc(C)c1CSc1cc(C)c2ccccc2n1	38128	BLXVKEMHSWUZEB-UHFFFAOYSA-N	284.384	4.440	0	40	CIAB	
O=Cc1cc(Cl)c(OCc2ccccc2)c(Cl)c1	163309	MOEUXDGQMNVPHZ-UHFFFAOYSA-N	281.138	4.385	0	40	CIAB	
COC(=O)c1c(C)ccc(C)c1Nc1cc(C)ccc1C	1600363	GVKAHILVFOWJFX-UHFFFAOYSA-N	283.371	4.450	0	40	CIAB	
O=C(Nc1cccc2ccccc12)c1ccc(Cl)nc1	2653660	JGFLFFSTMXJSPH-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
Cc1ccc2[nH]c(C(=O)Nc3ccc(Cl)cc3)cc2c1	4704294	ZMKWHSKDKFNCRA-UHFFFAOYSA-N	284.746	4.382	0	40	CIAB	
Cc1ccc(OCCCC(=O)Nc2cccc(C)c2)cc1	5752566	MGSJCHWHMZHEAG-UHFFFAOYSA-N	283.371	4.101	0	40	CIAB	
CC[C@@H](C)NCc1cccc(OCc2ccccc2F)c1	5907295	VITXQMKLAQUXGZ-CQSZACIVSA-N	287.378	4.293	0	40	CIAB	
C[C@H](NC(=O)c1cc2c(F)cccc2s1)c1ccco1	10218529	XOJUPBAOPPPFNG-VIFPVBQESA-N	289.331	4.124	0	40	CIAB	
COc1ccc(Nc2ccccc2NC(=O)C2CCC2)cc1	12543504	XCWCKYBCYDRBSQ-UHFFFAOYSA-N	296.370	4.177	0	40	CIAB	
Cc1cccc(Oc2ccc(N)c(C(F)(F)F)c2)c1	14630384	KHGAZSHJGNAFFJ-UHFFFAOYSA-N	267.250	4.388	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)Nc1ccc(F)cc1F	18180795	YINMOIUCQJYGAU-UHFFFAOYSA-N	280.249	4.056	0	40	CIAB	
CCCOc1ccc(CNc2ccc(C)cc2)cc1	21519196	SCTTWKJWHOEWFY-UHFFFAOYSA-N	255.361	4.396	0	40	CIAB	
Cc1cc(C(=O)CSc2ccc(C)c(C)c2)c(C)[nH]1	23453187	YDRBHTMKSNYTKU-UHFFFAOYSA-N	273.401	4.223	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](c2cccs2)C(C)C)c(C)c1	24316792	MEEVCFUVOGCGHP-INIZCTEOSA-N	287.428	4.492	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)c1ccc(F)c(F)c1F	28210597	YYCSOCRCUKDWSU-UHFFFAOYSA-N	299.679	4.318	0	40	CIAB	
Cc1ccc2[nH]c(C(=O)Nc3ccccc3C)cc2c1	29505246	GXVXPVQVLLEBRL-UHFFFAOYSA-N	264.328	4.037	0	40	CIAB	
Cc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cc1F	31110261	RDRCLHRYZFPXRR-UHFFFAOYSA-N	295.357	4.064	0	40	CIAB	
CC(C)(C)OC(=O)N1CCC[C@H]1/C=C/c1ccccc1	34418189	JFLBTLCVLDWTIG-RUMSDORHSA-N	273.376	4.099	0	40	CIAB	
Cc1ccc(-c2onc(C)c2C(=O)NC2CCCCC2)cc1	35672329	YGWHMQPZNULVEY-UHFFFAOYSA-N	298.386	4.021	0	40	CIAB	
Cc1cc([C@H](C)NC(=O)c2sccc2C)c(C)s1	40074305	HGFQIJUYDYMUEV-JTQLQIEISA-N	279.430	4.226	0	40	CIAB	
Cc1ccc(-c2csc(Cc3csc(C)n3)n2)cc1	40086297	NYKZFJVCEQFWBJ-UHFFFAOYSA-N	286.425	4.474	0	40	CIAB	
CC(C)CCC[C@@H](C)NC(=O)c1cccc2c1ccn2C	40309416	ZVTBVULRCDBKHE-CQSZACIVSA-N	286.419	4.123	0	40	CIAB	biogenic
Cc1ccc(C(=O)N2CCC[C@H]2c2cccs2)c(C)c1	41597863	LXBCNCZGGKLBIG-HNNXBMFYSA-N	285.412	4.342	0	40	CIAB	
COc1ccc(-c2nc3cc(N)cc(C)c3o2)cc1Cl	70461470	WFEZOIAXPAFWPR-UHFFFAOYSA-N	288.734	4.047	0	40	CIAB	
O=C(OCc1ccccc1)N1CCC[C@H]1c1ccc(F)cc1	72221836	HOHASBLMWOEDAS-KRWDZBQOSA-N	299.345	4.299	0	40	CIAB	
CC(C)n1ccc2c(NC(=O)Cc3ccccc3)cccc21	95473035	SSZGMCKVUUCBHH-UHFFFAOYSA-N	292.382	4.403	0	40	CIAB	
COc1cc(Nc2nc(-c3ccoc3)cs2)ccc1F	96124500	ZXPPEPGNEDATAV-UHFFFAOYSA-N	290.319	4.294	0	40	CIAB	
Cc1ccc(-c2cc(-c3nc4ccccc4[nH]3)on2)cc1	96319442	NOHBBBSLEPLLRY-UHFFFAOYSA-N	275.311	4.193	0	40	CIAB	
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1	100003305	JXPGQFKJNKWDKP-NMWPEEMBSA-N	252.398	4.484	0	40	CIAB	in-vitro
O[C@H](c1ccc(F)cc1)c1ccc2c3c(cccc13)CC2	158882550	MKDKTIISLSEACS-LJQANCHMSA-N	278.326	4.159	0	40	CIAB	
CCCNCc1cc(C)n([C@@H](C)c2ccccc2)c1C	223677442	LRPPJCJQVCYYJC-HNNXBMFYSA-N	270.420	4.214	0	40	CIAB	
CCC[C@H]1CC(=O)c2ccccc2N1C(=O)OC(C)(C)C	238241290	UEVYEEHOWRCIKE-LBPRGKRZSA-N	289.375	4.183	0	40	CIAB	
Cc1coc2c(C)c3oc(=O)c4c(c3cc12)CCCCC4	489125	DQSTVUZCGJZDFM-UHFFFAOYSA-N	282.339	4.425	0	40	CIAB	biogenic
C[C@H]1C[C@@H](NC(=O)c2ccccc2Cl)CC(C)(C)C1	3157849	SKPORSMEVKDTJC-NWDGAFQWSA-N	279.811	4.285	0	40	CIAB	
Cn1c(-c2ccccc2)cn2cc(-c3ccccc3)nc12	4678227	SMPLXCPRRSREKS-UHFFFAOYSA-N	273.339	4.007	0	40	CIAB	
CC[C@@H](Oc1ccc(C)cc1)C(=O)N[C@H](C)c1ccccc1	8041367	VPAAZEOXRCQNDT-CRAIPNDOSA-N	297.398	4.030	0	40	CIAB	
CCCOc1cccc(-c2nc3ccccc3[nH]2)c1	11902725	JXAPJCLVTMFKPU-UHFFFAOYSA-N	252.317	4.019	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(F)c(F)c2)cc1	13787505	ZXBJFQUDEMUVQK-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
C[C@@H](NC(=O)Nc1ccccc1)c1ccc2c(c1)CCCC2	18174144	OAAXBMGQRMIAEY-CQSZACIVSA-N	294.398	4.448	0	40	CIAB	
Brc1ccc(NCc2ccsc2)cc1	19923008	PZPUAUJYQPZISQ-UHFFFAOYSA-N	268.179	4.123	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2ccccc2OC(C)C)c1	20289658	HHLQUCBWZAFBAP-UHFFFAOYSA-N	283.371	4.343	0	40	CIAB	
O=C(C[C@H]1C=CCC1)Nc1cc(Cl)cc2cccnc12	22994133	LXUIIDJVPRWWBU-NSHDSACASA-N	286.762	4.183	0	40	CIAB	
CC(C)=CC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl	23154613	BPVURUGSHSGODS-VIFPVBQESA-N	272.175	4.137	0	40	CIAB	
Cc1cc(C)cc(O[C@H](C)c2nc3ccccc3[nH]2)c1	76555430	IHENCZDGYXLLNV-CYBMUJFWSA-N	266.344	4.320	0	40	CIAB	
CC1=Nc2ccc(C)cc2/C1=C/C=C1C=CN(C)C=C1	82108654	HSODZLKRNDIKEN-OMCISZLKSA-N	262.356	4.384	0	40	CIAB	
CC[C@@H](C)c1ccc(NC(=O)Cn2ccc(C(C)C)n2)cc1	89942364	RCOJJBSDLDRMGS-CQSZACIVSA-N	299.418	4.159	0	40	CIAB	
COc1ccc2cc(C(=O)c3c(F)cccc3F)ccc2c1	95917078	XIJHEYCKKCGLGA-UHFFFAOYSA-N	298.288	4.358	0	40	CIAB	
C[C@H]1[C@@H]2C[C@H](C[C@@H]2[C@@H]2CCC[C@@H](C)[C@H]2O)C1(C)C	100770291	DKDJZSWJGXMOQI-RMCMBSFLSA-N	250.426	4.102	0	40	CIAB	
CCOP(=O)(OCC)/C(F)=C\c1ccc(F)cc1	106906004	YLJOPYBVOOTNFQ-XFXZXTDPSA-N	276.219	4.360	0	40	CIAB	
O=[S@@](/C=C\C=C\c1ccccc1)c1ccccc1	113733615	CXUHCOXHJOMDIX-JDXKOSAPSA-N	254.354	4.021	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2ccc(C)cc2C)cc1	224947845	JDDXDGRBPLAOAR-HNNXBMFYSA-N	267.372	4.103	0	40	CIAB	
CCCC(=O)c1ccc(Cl)cc1C(F)(F)F	390231461	DFVNXMAXWDOHHI-UHFFFAOYSA-N	250.647	4.342	0	40	CIAB	
CCOC(=O)c1c(C)nc2ccccc2c1-c1ccccc1	102003	NKTJXKSVVDCPJP-UHFFFAOYSA-N	291.350	4.387	0	40	CIAB	
S=C(Nc1ccccc1S)Nc1ccccc1Cl	162622	KGLMBKIOVXIAFY-UHFFFAOYSA-N	294.832	4.438	0	40	CIAB	
O=C(Nc1cccc2ccccc12)OCc1cncs1	1392733	AXNDYAUTFQRKTA-UHFFFAOYSA-N	284.340	4.045	0	40	CIAB	
O=C1CCCc2cc3c(cc21)CC1(Cc2ccccc2C1)C3	1855594	SONBYSKLYGUMEL-UHFFFAOYSA-N	288.390	4.089	0	40	CIAB	
Cc1cc(C)c2oc(-c3ccccc3)cc(=O)c2c1	1961536	SIXVURZOAATBIB-UHFFFAOYSA-N	250.297	4.077	0	40	CIAB	
CCC(C)(C)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1	2652201	SCDLJGKTYUWDSU-SOFGYWHQSA-N	286.202	4.311	0	40	CIAB	
Cc1ccc(NC(=O)CCSc2ccc(F)cc2)cc1	3547972	BEBXDRZNQYIJAN-UHFFFAOYSA-N	289.375	4.255	0	40	CIAB	
O=c1ccc2ccc(/N=C/c3ccc(Cl)cc3)cc2o1	4357003	HGWLAVUTAQVZGV-VCHYOVAHSA-N	283.714	4.197	0	40	CIAB	
CN(Cc1ccccc1)C(=O)c1cc2cc(Cl)ccc2[nH]1	5246292	TWWXLCLJNMRZBK-UHFFFAOYSA-N	298.773	4.094	0	40	CIAB	
Cc1cccc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2)c1	5292713	DVGWKHUKMPYZTE-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
CSc1ccc(CNCCC2=CCCCC2)cc1	6584728	YBDQGRAJAPVWCF-UHFFFAOYSA-N	261.434	4.389	0	40	CIAB	
O=C(Nc1ccccc1)c1cc(C2CC2)nc2ccccc12	7913952	RHBLWSQJVRGQFY-UHFFFAOYSA-N	288.350	4.365	0	40	CIAB	
Cc1ccccc1NC(=O)CCSc1ccccc1	8207384	UTPDHGJQYGETJO-UHFFFAOYSA-N	271.385	4.116	0	40	CIAB	
O=C(CN(C1=NCCCC1)c1ccccc1)c1cccs1	8436130	DDBFNWCDEZOUGF-UHFFFAOYSA-N	298.411	4.020	0	40	CIAB	
Cc1c(Cl)ccc2sc(NCc3cccnc3)nc12	11919988	KAOLODXYFKLPCU-UHFFFAOYSA-N	289.791	4.265	0	40	CIAB	
Cc1ccccc1C(=O)N[C@H]1CC(C)(C)Oc2ccccc21	13667590	YLUYUVZTVHUXRX-INIZCTEOSA-N	295.382	4.027	0	40	CIAB	
Cc1ccc(NC(=O)Nc2nc(C(C)(C)C)cs2)cc1	26665663	XPUXXHXLZDIITQ-UHFFFAOYSA-N	289.404	4.393	0	40	CIAB	
CCCCC(=O)Nc1nc(C)c(-c2ccccc2)s1	32817256	JMMZWYNPHXVTCT-UHFFFAOYSA-N	274.389	4.247	0	40	CIAB	
Clc1ccc(CSc2nnc(-c3ccc[nH]3)o2)s1	36396801	LNFSPYQHEWVFGD-UHFFFAOYSA-N	297.792	4.072	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)c2cc(F)cc(F)c2)cc1	36666570	AUKTVQKUICSZBG-LLVKDONJSA-N	289.325	4.018	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(N)c1	37064524	KWBDCDUUYMJUQT-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
O=C1[C@@H]2CC=CC[C@H]2C1(c1ccccc1)c1ccccc1	38337909	YJSGIVZKTOOYSL-QZTJIDSGSA-N	274.363	4.138	0	40	CIAB	
OC1=Nc2ccsc2[C@H](c2cccs2)SC1	71280205	ATBQGGYRKACCJX-NSHDSACASA-N	267.400	4.234	0	40	CIAB	
c1cc(CN2CCC[C@@H](c3nccs3)C2)c2cc[nH]c2c1	92788988	USBADJBVSBWHOV-CQSZACIVSA-N	297.427	4.004	0	40	CIAB	
O=C(O)C1=C(C(=O)c2cc(Cl)cc(Cl)c2)CCCC1	95634175	IDEFVXYKLBHIAV-UHFFFAOYSA-N	299.153	4.131	0	40	CIAB	
Cc1cccc(CCCNC(=O)c2cc(C)c(C)cc2C)c1	96727005	APFIFOKRGUHLDE-UHFFFAOYSA-N	295.426	4.283	0	40	CIAB	
C[C@H](NC(=O)c1ccc(F)cc1Cl)[C@@H]1C[C@H]2CC[C@H]1C2	102181440	DUIZBZJEUSQOSX-RMIALFOJSA-N	295.785	4.034	0	40	CIAB	
O=C(O)c1ccc2c(ccn2Cc2ccc(Cl)cc2)c1	108253306	FSVUBHQFNYQJLV-UHFFFAOYSA-N	285.730	4.041	0	40	CIAB	
CCOc1cc(CN[C@H](C)CC)ccc1OC1CCCC1	225157440	FIICZIQQGSZQSZ-CQSZACIVSA-N	291.435	4.295	0	40	CIAB	
S=C(NCc1ccc(Cl)cc1)c1ccc(Cl)cc1	408574337	LXKPARVFTNUNQK-UHFFFAOYSA-N	296.222	4.459	0	40	CIAB	
O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1	685936177	IWDOGIJOCXABSQ-UHFFFAOYSA-N	296.210	4.246	0	40	CIAB	
CC(C)(CNC(=O)c1cc2ccccc2o1)c1ccsc1	1565519485	POPDJTSVXNXCON-UHFFFAOYSA-N	299.395	4.202	0	40	CIAB	
CCc1cccc2sc(N3CCC(F)(F)CC3)nc12	1889128310	LRLPGUJNWXNCAB-UHFFFAOYSA-N	282.359	4.094	0	40	CIAB	
CCOC(=O)c1c(C)n(C(C)C)c2ccc(OCC)cc12	549132	RQMWQBJHUUFAAG-UHFFFAOYSA-N	289.375	4.106	0	40	CIAB	
Cc1ccccc1NC(=O)[C@H](C)Oc1cccc(Cl)c1	579673	ARYKNOXWRVJIPP-LBPRGKRZSA-N	289.762	4.054	0	40	CIAB	
Cc1cc(O)c(C(C)C)cc1NC(=O)Cc1ccccc1	1017566	SFDXCUMKLSCXAA-UHFFFAOYSA-N	283.371	4.005	0	40	CIAB	
CO[C@@]1(C)c2ccccc2[C@@](C)(OC)c2cc(C)ccc21	1661369	VBECEVIVQHDFRJ-RBUKOAKNSA-N	282.383	4.128	0	40	CIAB	
Cc1cc(C(=O)Nc2cc(F)ccc2C)c2ccccc2n1	2622613	FXAOKGDYNYEMSV-UHFFFAOYSA-N	294.329	4.243	0	40	CIAB	
C[n+]1ccccc1/C=C/c1cccc(Oc2ccccc2)c1	5002309	HHNJOKOAJYVDNQ-BUHFOSPRSA-N	288.370	4.474	0	40	CIAB	
CN(C)c1ccc2nc(/C=C/c3ccccc3)ccc2c1	5423030	IYKPSYHCZMTSFA-CSKARUKUSA-N	274.367	4.471	0	40	CIAB	
O=C(NCc1ccccc1F)c1cc(Cl)ccc1Cl	6260737	JBRSKQMTBPMXKP-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
CC(C)(C)C(=O)C(Cc1ccc(F)cc1)C(=O)C(C)(C)C	6293976	KSZDGJLSUQBGCY-UHFFFAOYSA-N	292.394	4.215	0	40	CIAB	
COc1ccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1	6661455	NERWPLDKKQUIMY-UHFFFAOYSA-N	294.354	4.046	0	40	CIAB	
Cc1cc(Oc2ncnc3sccc23)ccc1Cl	8177690	NCSPYHFIIDBHSI-UHFFFAOYSA-N	276.748	4.445	0	40	CIAB	
Cc1ccc(O[C@H](C)C(=O)Nc2cccc(C)c2C)cc1C	8495516	UXSBBNALXIZOIY-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
Cc1cc(C)c2nc(C)c(CN3CCC(C)CC3)c(O)c2c1	8714099	GBKJIISOXXPBHS-UHFFFAOYSA-N	298.430	4.098	0	40	CIAB	
Cc1ccccc1[C@H]1SCc2nc3ccccc3n21	13216649	ZTMUGRMOFPWTFX-MRXNPFEDSA-N	266.369	4.138	0	40	CIAB	
Cc1cccc(NCCOc2ccc(Cl)cc2)c1	19737951	PRCNXKZTSIDSDD-UHFFFAOYSA-N	261.752	4.139	0	40	CIAB	
CC(C)[C@@H](C)N(C(=O)c1cc2ccccc2o1)C1CC1	32824764	BKWMHZGMAHLINT-GFCCVEGCSA-N	271.360	4.082	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1C	39897725	GBRPVIXJHIXPOF-UHFFFAOYSA-N	279.383	4.435	0	40	CIAB	
Oc1ccc(-c2noc(-c3cccc4ccccc34)n2)cc1	64875716	XHMGADCUFCSZPE-UHFFFAOYSA-N	288.306	4.262	0	40	CIAB	
COC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1	72193690	CPYXLPXXEBOHBE-SOFGYWHQSA-N	297.137	4.440	0	40	CIAB	
c1cnc(SC2CCCCC2)c(C2=NCCCC2)c1	72217312	DBWMRVQJNQHCHZ-UHFFFAOYSA-N	274.433	4.479	0	40	CIAB	
CN(Cc1cccc(O)c1)[C@H](c1ccccc1)C(F)(F)F	93052265	WNALJEZGJGMXDO-OAHLLOKOSA-N	295.304	4.128	0	40	CIAB	
Cc1ccc(-c2cc(-c3ccc(F)cc3)[nH]n2)cc1C	95094746	SPXDSWARAFBPIM-UHFFFAOYSA-N	266.319	4.500	0	40	CIAB	
Cc1cccc([C@@H](NCc2ccccc2)C(F)(F)F)c1	95347768	CNJZKDUVKMICNI-OAHLLOKOSA-N	279.305	4.388	0	40	CIAB	in-vitro
NC(=S)Nc1ccc(Sc2ccc(Cl)cc2)cc1	95929430	BWDSPVNQOZXOQP-UHFFFAOYSA-N	294.832	4.147	0	40	CIAB	
CCCNCc1c(C)[nH]c2ccc(O[C@@H](C)CC)cc12	223767348	GHKSWRKICMAUKT-LBPRGKRZSA-N	274.408	4.153	0	40	CIAB	
O=C(c1ccc2ccccc2c1)C(Cl)(Cl)Cl	394670686	MXSFCXAQYGGBGP-UHFFFAOYSA-N	273.546	4.393	0	40	CIAB	
COc1ccc(C)cc1NC(=O)c1cc2ccccc2o1	145341	BZWWMTHJGIKLOH-UHFFFAOYSA-N	281.311	4.002	0	40	CIAB	
BrC=C1c2ccccc2-c2ccccc21	1557464	WZBAGQSPLVTMJO-UHFFFAOYSA-N	257.130	4.451	0	40	CIAB	
Cc1cccc(C)c1C(=O)CCc1cccc(F)c1	2517339	OOXRQKRRBNIVSZ-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
O=C(CCc1cccc(F)c1)c1ccc(F)c(Cl)c1	2517344	OJVZMNXHPGDDJV-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)c1cc(C)cc(C)c1	2634335	VEIJBJDQJUMLNC-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
Cc1ccc(OCCCn2cnc3cc(C)c(C)cc32)cc1	2666087	LBZDJJPHKUYBJP-UHFFFAOYSA-N	294.398	4.431	0	40	CIAB	
CCCOc1ccc(C(=O)Nc2ccccc2)cc1OCC	3346959	BXYSQAXVHSVBRW-UHFFFAOYSA-N	299.370	4.126	0	40	CIAB	
Fc1ccc(F)c(-c2csc(NCc3ccco3)n2)c1	3354609	KDTZTIVZPXYLRG-UHFFFAOYSA-N	292.310	4.293	0	40	CIAB	
CC1(C)O[C@H]2c3ccccc3O[C@]3(C)CC[C@@H]1C[C@@H]23	4012404	YTVCRPDMRTXKHT-RKHKHNFPSA-N	258.361	4.104	0	40	CIAB	biogenic
COc1ccc(Nc2nc3ccc(OC)cc3s2)cc1	4061293	AAGXTXFBDCMMIQ-UHFFFAOYSA-N	286.356	4.057	0	40	CIAB	
CCc1ccc(NC(=O)[C@H]2[C@H]3CCCCC=C[C@@H]32)cc1	4664583	OYVUSKSAVUXUAZ-YESZJQIVSA-N	269.388	4.180	0	40	CIAB	aggregator
C[n+]1ccc(/C=C/c2cccc(Oc3ccccc3)c2)cc1	5002265	CWJZLJBDVPFZGG-ZHACJKMWSA-N	288.370	4.474	0	40	CIAB	
Cc1ccc(C2=NN=C(Nc3ccccc3)SC2)cc1C	5694441	HYVUMUHQYYGRSB-UHFFFAOYSA-N	295.411	4.222	0	40	CIAB	
C[C@@H](CCc1ccccc1)NC(=O)C[C@H](C)c1ccccc1	6175392	DBZJGQXPYGNZGH-IRXDYDNUSA-N	295.426	4.318	0	40	CIAB	
O=C(NCC1CCCCC1)c1c(Cl)cccc1Cl	6925637	QMAWNLVWSILKCD-UHFFFAOYSA-N	286.202	4.304	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(C)cc1)c1ccc(C)cc1	7792467	BMBVJWQDWUUDGV-KRWDZBQOSA-N	267.372	4.185	0	40	CIAB	
Cc1occc1NC(=O)Nc1cccc(C(F)(F)F)c1	8133021	ILRQLXNBZMRZHA-UHFFFAOYSA-N	284.237	4.251	0	40	CIAB	
O=C(c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1	11631602	BEONTTCZHDFDLF-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
CC(C)[C@H](C(=O)Nc1ccncc1)c1ccc(Cl)cc1	12747800	ULEUQKCXZJBHSC-HNNXBMFYSA-N	288.778	4.113	0	40	CIAB	
CC(C)Oc1cccc(NC(=O)/C=C/c2ccc(F)cc2)c1	13856360	ZIYJKXBRHYKSHM-DHZHZOJOSA-N	299.345	4.265	0	40	CIAB	
Clc1ccccc1CSc1nnc(NC2CC2)s1	14077081	OXDSQVIPQZDOOP-UHFFFAOYSA-N	297.836	4.058	0	40	CIAB	
CN(C(=O)/C=C/c1ccc(Cl)cc1)C1CCCCC1	14833507	FVZBBZAVPPNDML-FMIVXFBMSA-N	277.795	4.144	0	40	CIAB	
CC[C@H](C)N(C(=O)[C@@H]1C[C@@H]1c1ccccc1)[C@H](C)CC	17007220	ABQNAAQLVWCJSU-YALNPMBYSA-N	273.420	4.216	0	40	CIAB	
CCOc1cc(CNc2ccc(C)cc2C)ccc1O	19877356	MBVHBAKUBKOLRK-UHFFFAOYSA-N	271.360	4.020	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1ccc(Cl)c(N)c1	19881559	SIXFAXUTLJLLFS-JTQLQIEISA-N	268.788	4.077	0	40	CIAB	
CCOc1cc(CNc2ccccc2CC)ccc1OC	21795098	YROQYMIMJBWXGV-UHFFFAOYSA-N	285.387	4.268	0	40	CIAB	
CC(C)CCC[C@@H](C)NC(=O)c1ccc2ncsc2c1	21973369	BDDOPMLEGSHLNU-GFCCVEGCSA-N	290.432	4.241	0	40	CIAB	
Cc1cccc(C)c1NC(=O)Cc1csc(C(C)C)n1	31678451	DJBMWSVRILJIGY-UHFFFAOYSA-N	288.416	4.065	0	40	CIAB	
Cc1nc(NC(=O)[C@H]2CC=CCC2)sc1-c1ccccc1	32817252	ZIUUGOBTSMFIPI-AWEZNQCLSA-N	298.411	4.413	0	40	CIAB	
Cc1ccncc1[C@H]1CCCCN1Cc1ccccc1	72211422	NJYDLABZZSDAIH-GOSISDBHSA-N	266.388	4.117	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@@H]1c1cccnc1Cl	72211525	JVVDZHZRUDOIKV-GFCCVEGCSA-N	296.798	4.197	0	40	CIAB	
c1ccc(Sc2ncccc2[C@H]2CCCCN2)cc1	72217674	XJAAEVGFKHWCEL-OAHLLOKOSA-N	270.401	4.047	0	40	CIAB	
COCOc1ccc(C(C)(C)C)cc1C(C)(C)C	96171662	ZXRCTPZBDJJFOG-UHFFFAOYSA-N	250.382	4.264	0	40	CIAB	
C[C@@H](Nc1cccc(-c2nccs2)c1)C1CCOCC1	97232065	ULBLAAWAQOKNNF-GFCCVEGCSA-N	288.416	4.037	0	40	CIAB	
CCCCNCc1cccn1-c1ccc(Cl)cc1	113704134	VLEFWKDOKRFAJW-UHFFFAOYSA-N	262.784	4.020	0	40	CIAB	
COc1cc(Cl)c2[nH]c(-c3ccccc3F)nc2c1	216915311	NCUBFSIKMKFIIE-UHFFFAOYSA-N	276.698	4.031	0	40	CIAB	
CCCN(C(=O)OC(C)(C)C)[C@@H](C)c1ccc(C)c(N)c1	218270825	UQIHPWIOMCPDFR-ZDUSSCGKSA-N	292.423	4.285	0	40	CIAB	
CC(C)CN1c2ccc(C=O)cc2[C@@H](C)CC1(C)C	223184714	GRUQHZSCYOEUHM-ZDUSSCGKSA-N	259.393	4.247	0	40	CIAB	
CCNCc1c(C)n(CC(C)C)c2ccc(OCC)cc12	223762685	KWMFLBXGQZRQHK-UHFFFAOYSA-N	288.435	4.114	0	40	CIAB	
Cc1cccc(O[C@@H](Cc2ccc(C(C)C)cc2)C(=O)O)c1	225045024	BHUZJFOCIAPPDL-SFHVURJKSA-N	298.382	4.193	0	40	CIAB	
C[C@]12CCCC[C@@H]1CC(=O)[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12	253595807	JBPKEBAGOTVAFP-AITFPPKLSA-N	288.431	4.167	0	40	CIAB	
CCCCCN1C(=O)S/C(=C\c2ccc(C)cc2)C1=O	409199190	BRVBLYNAUZCWAI-KAMYIIQDSA-N	289.400	4.222	0	40	CIAB	
COc1cc(C(=O)C[C@H](C)CC(C)(C)C)ccc1F	575357437	KBGUSDFZCGUTIP-NSHDSACASA-N	266.356	4.479	0	40	CIAB	
CC1CCN(C(=O)c2sc3ccccc3c2Cl)CC1	342400	VJERLJTZSLTXAB-UHFFFAOYSA-N	293.819	4.427	0	40	CIAB	
CN(C)c1ccc([C@H]2C[C@@H]2C(=O)c2ccc(Cl)cc2)cc1	1392546	VAZFDVSXCRJTTH-SJORKVTESA-N	299.801	4.392	0	40	CIAB	
Cc1nc2ccc(OC(F)(F)F)cc2c2c1CCS2	1399534	JELAOERUJGPDRE-UHFFFAOYSA-N	285.290	4.090	0	40	CIAB	
C[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3CN12	2090304	NYVOMCNJIDSPNP-HXPMCKFVSA-N	274.367	4.018	0	40	CIAB	biogenic
COn1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cc21	3063591	MHBALAIGKBPJPB-UHFFFAOYSA-N	293.153	4.069	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)c1ccc(F)cc1F	3377311	QAAHWYHRYBBRQR-UHFFFAOYSA-N	289.325	4.342	0	40	CIAB	
O=C(COc1cccc(Cl)c1)Nc1ccccc1Cl	3603980	XZECMFCWJQXYCJ-UHFFFAOYSA-N	296.153	4.011	0	40	CIAB	
CC1(C)[C@@H]2CC[C@@]1(C)C[C@@H]2C(=O)Oc1ccccc1	3846346	QGHVPPACUKWENT-VBQJREDUSA-N	258.361	4.054	0	40	CIAB	
Oc1ccc(-c2nc3cc(Cl)ccc3s2)cc1	4219239	YKJLZMASBAHCRD-UHFFFAOYSA-N	261.733	4.322	0	40	CIAB	
Cc1occc1-c1nnc(S[C@@H](C)c2ccccc2)n1C	7236408	RUPZFQHFRREJRL-LBPRGKRZSA-N	299.399	4.237	0	40	CIAB	
O=C(CCc1ccccc1)Nc1cccc(Cl)c1F	7407792	YPQWQCCAXIYORU-UHFFFAOYSA-N	277.726	4.050	0	40	CIAB	
Clc1ccc(C=NNc2ccccc2)cc1Cl	13402721	HUJFRRWPBYFYQI-UHFFFAOYSA-N	265.143	4.439	0	40	CIAB	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2c[nH]c3ccccc23)C1	13625117	RNBNCLUSOOUPDD-BFUOFWGJSA-N	296.414	4.209	0	40	CIAB	
CC(C)=C[C@H]1[C@@H](C(=O)Nc2ccc(F)cc2)C1(C)C	16467639	UBFMUXYUGKFIRH-KBPBESRZSA-N	261.340	4.003	0	40	CIAB	
Cc1ccccc1-c1nc2ccc(NC(=O)C(C)C)cc2o1	21002086	RZXSRJCCPGPDQL-UHFFFAOYSA-N	294.354	4.398	0	40	CIAB	
CSc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1	21005465	NLLREMJZRILCNO-UHFFFAOYSA-N	254.358	4.260	0	40	CIAB	
CC[C@@H](C(=O)c1cc(C)ccc1OC)c1ccccc1	36822677	CXISWFOIPYNREO-OAHLLOKOSA-N	268.356	4.380	0	40	CIAB	
CCCCCc1ccc(C(=O)c2cc(C)ccn2)cc1	45028620	FSAASCSVHHPYSH-UHFFFAOYSA-N	267.372	4.354	0	40	CIAB	
CCOc1ccc(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1	59351100	DDZBEOCGTPTUDQ-HNNXBMFYSA-N	297.398	4.193	0	40	CIAB	
CC(C)COc1ccc(-c2ccc(C(=O)O)cc2)cc1	84174523	CEIXAQTZSWOQDL-UHFFFAOYSA-N	270.328	4.087	0	40	CIAB	
O=C(c1ccccc1)c1c(Cl)cc(Cl)nc1Cl	91352858	IZLIELIYHJIUPP-UHFFFAOYSA-N	286.545	4.273	0	40	CIAB	
CCOc1ccc(C(=O)c2ccc(C)c(Cl)c2)cc1	95916409	BUXDUMNEBZUSNO-UHFFFAOYSA-N	274.747	4.278	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@@]23CC[C@](C)(C(=O)C2)C3(C)C)c1	100756496	CGINQCKCKRHAPU-RTBURBONSA-N	299.414	4.027	0	40	CIAB	
CCC[C@@H](C(=O)O)N1c2c(C)cccc2C(C)=CC1(C)C	223215326	URUXLSMCUGFHDI-HNNXBMFYSA-N	287.403	4.250	0	40	CIAB	
Cc1ccc2oc(Cc3c(F)cccc3F)nc2c1	228948998	XBHORMQLJVIXSK-UHFFFAOYSA-N	259.255	4.005	0	40	CIAB	
c1ccc(-c2nc(CN3C[C@H]4CCC[C@H]4C3)cs2)cc1	536672150	BMOZIDKTNGCLFA-GASCZTMLSA-N	284.428	4.042	0	40	CIAB	
CC(C)c1c(C2CC2)[nH]c2c(Cl)cccc2c1=O	685938743	VLUPOSBHNUARGH-UHFFFAOYSA-N	261.752	4.182	0	40	CIAB	
CCN(C(=O)Cc1c(F)cccc1Cl)c1ccccc1	367287	TYZIOXUIDHDEMU-UHFFFAOYSA-N	291.753	4.075	0	40	CIAB	
O=C(Nc1cccc2cccnc12)c1cc2ccccc2o1	556580	FADFUZMVMOVYDD-UHFFFAOYSA-N	288.306	4.233	0	40	CIAB	
Cc1ccc(C)c(-c2csc(NC(=O)C(C)C)n2)c1	1518076	ZGNSGFZGQRXDTM-UHFFFAOYSA-N	274.389	4.021	0	40	CIAB	
ON1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1	1620020	BNPOWAXLEKJHOE-QGZVFWFLSA-N	298.773	4.158	0	40	CIAB	
O=C(O)C1=C(c2ccccc2)C=C(c2ccccc2)C1	1687881	KEOMRIZDZQHQEV-UHFFFAOYSA-N	262.308	4.012	0	40	CIAB	
CCc1onc(-c2ccc(OC)cc2)c1-c1ccccc1O	1760377	WVZMRUSETUXOMH-UHFFFAOYSA-N	295.338	4.285	0	40	CIAB	
CCCCCNC(=O)C1c2ccccc2Oc2ccccc21	2374735	IRVTWDPUEGSLGM-UHFFFAOYSA-N	295.382	4.231	0	40	CIAB	
Cc1cc(Cl)c2cc(OC(F)(F)F)ccc2n1	2578121	BFAWSTLWKOKDEZ-UHFFFAOYSA-N	261.630	4.095	0	40	CIAB	
CCCCOc1cccc(NC(=O)c2ccc(F)cc2)c1	3090435	VDRNXGDDOPSEHJ-UHFFFAOYSA-N	287.334	4.257	0	40	CIAB	
Cc1ccc(NC(=O)N2CCC[C@@H]2c2cccs2)cc1	3367886	MGLKRZGPWICIIJ-CQSZACIVSA-N	286.400	4.426	0	40	CIAB	
Cc1ccc(-c2csc(-c3ccccc3N)n2)cc1	4193500	VNPVDLHHSAPXHZ-UHFFFAOYSA-N	266.369	4.368	0	40	CIAB	
Cc1ccc2c(C(=O)[C@@H](C)N3CCC[C@H](C)C3)c(C)[nH]c2c1	5555572	RWSKYXGTZCYANP-DZGCQCFKSA-N	298.430	4.088	0	40	CIAB	
O=c1oc2ccccc2cc1Oc1ccc(Cl)cc1	5704909	GDGVWYYQVULLND-UHFFFAOYSA-N	272.687	4.239	0	40	CIAB	
Cc1ccccc1[C@@H](OCCN(C)C)C1CCCCC1	5885542	QVMYGWMIBAYRRL-SFHVURJKSA-N	275.436	4.195	0	40	CIAB	
CCSc1ccccc1C(=O)N(C)Cc1ccccc1	7068841	FJIZRBPRVYGORZ-UHFFFAOYSA-N	285.412	4.071	0	40	CIAB	
CSc1ncnc2scc(-c3ccc(C)cc3)c12	7234158	WWCQYJDJSYIROK-UHFFFAOYSA-N	272.398	4.389	0	40	CIAB	
CCOc1ccc(Cl)cc1NC(=O)c1ccc(C)cc1	8185902	YHQLWCJMQYZWHA-UHFFFAOYSA-N	289.762	4.299	0	40	CIAB	
c1cc2nsnc2cc1COc1ccc2c(c1)CCCC2	12375104	OBQMFAAAHVUTED-UHFFFAOYSA-N	296.395	4.149	0	40	CIAB	
Oc1ccc(-c2ccc(-c3ccc(O)cc3)cc2)cc1	13558894	FVIAPUZAEIMEEW-UHFFFAOYSA-N	262.308	4.432	0	40	CIAB	
Nc1ccccc1Oc1ccc(C(F)(F)F)cc1	20595666	BFTIVOPFEMOUEP-UHFFFAOYSA-N	253.223	4.080	0	40	CIAB	
c1ccc2cc3c(cc2c1)-c1nc2ccccc2nc1-3	26329917	CQHATNADEDFDPE-UHFFFAOYSA-N	254.292	4.430	0	40	CIAB	
Cc1cc(C)cc(NC(=O)N2CC[C@H](c3ccccc3)C2)c1	38567333	CZFRCGHSTMPELL-KRWDZBQOSA-N	294.398	4.325	0	40	CIAB	
Cc1csc(SCCO[C@@H]2CCCC[C@H]2C)n1	62581872	ZEAHWDOLARCZER-ZYHUDNBSSA-N	271.451	4.139	0	40	CIAB	
CCc1ccccc1NC(=S)Nc1cc(F)cc(F)c1	71760951	OVRWJEPEFMPCJI-UHFFFAOYSA-N	292.354	4.336	0	40	CIAB	
CCCCCn1c([C@@H](O)CCC)nc2ccccc21	76555556	RWQWPSRYFACYBX-HNNXBMFYSA-N	260.381	4.060	0	40	CIAB	
CN[C@H](c1cc2cc(Br)cc(C)c2o1)C(C)C	88075732	WFVFFMCXZLTUFJ-ZDUSSCGKSA-N	296.208	4.420	0	40	CIAB	in-vitro
C[C@@H]1CCC[C@H]([C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[C@H]1O	253623356	UFXNARNMSIOVTP-SDMOBSHPSA-N	250.426	4.246	0	40	CIAB	
CC(C)c1cc(N2CCCC[C@H]2C)nc2c(N)cccc12	685938002	GMSMWIZBPQLXPE-CYBMUJFWSA-N	283.419	4.319	0	40	CIAB	
Cc1cccc(NC(=O)Oc2ccc(C)c(C)c2)c1	59682	GBXHCOBSSSNTQO-UHFFFAOYSA-N	255.317	4.223	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1	146916	GLZDAPPENFOFQQ-UHFFFAOYSA-N	294.398	4.238	0	40	CIAB	
CC[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1	437947	GODYNHKNQZMRJA-HNNXBMFYSA-N	273.763	4.472	0	40	CIAB	
CCCn1c(Nc2ccc(F)cc2)nc2ccccc21	513502	VZXSBCARMBAXHM-UHFFFAOYSA-N	269.323	4.329	0	40	CIAB	
Fc1ccc2c(c1)Nc1cc(F)cc(F)c1S2	1595357	VEHZNYBHFUVPLS-UHFFFAOYSA-N	253.248	4.312	0	40	CIAB	
CC(C)CO[C@H]1OCCC[C@@H]1[C@H](OCC(C)C)C(C)C	1683562	BFBDBHLREMZBIR-BRWVUGGUSA-N	286.456	4.109	0	40	CIAB	
Cc1cccc(OCCSc2nc3cc(C)ccc3[nH]2)c1	2666041	XFBZVEQCLWPFMK-UHFFFAOYSA-N	298.411	4.351	0	40	CIAB	
O=C(CSc1ccccc1Cl)c1cccs1	3238916	KUSNTAQICOQHPQ-UHFFFAOYSA-N	268.790	4.377	0	40	CIAB	
N[C@@H]1CC[C@](c2ccccc2)(c2ccc(Cl)cc2)C1	3601877	PBXXNPPLSKOFEY-SJORKVTESA-N	271.791	4.137	0	40	CIAB	
Cc1ccc(CNC(=S)c2ccc(Cl)cc2)cc1	4769788	UFOMMUDYKYUONB-UHFFFAOYSA-N	275.804	4.114	0	40	CIAB	
CC(C)Cc1ccc([C@H](C)NC(=O)c2cccs2)cc1	7405042	PFTCJDDZBMXCKH-ZDUSSCGKSA-N	287.428	4.438	0	40	CIAB	
CCCCc1ccc(NC(=O)c2cc(C)n(C)c2C)cc1	8051660	AMYKRZLHTZCYSL-UHFFFAOYSA-N	284.403	4.237	0	40	CIAB	
CCN(CC)c1ccc(NC(=O)CC2CCCC2)cc1	8723326	LLXKEDPTGOWEBJ-UHFFFAOYSA-N	274.408	4.052	0	40	CIAB	
Cc1cccc(C)c1NCc1cc2cccc(C)c2[nH]c1=O	12492334	KZGWSZFTQWXBTQ-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
O=C(c1ccc2[nH]c3c(c2c1)CCCC3)N1CCCCCC1	12878480	QIWJURCAPFTXGQ-UHFFFAOYSA-N	296.414	4.063	0	40	CIAB	
CC(=O)c1ccc(C(=O)Nc2c(C)cc(C)cc2C)s1	13023042	OFWSVJLENUOHPJ-UHFFFAOYSA-N	287.384	4.128	0	40	CIAB	
Cc1nc(SCc2ccccc2)[nH]c1CC(C)C	13945862	SWERNVXHJLKOIC-UHFFFAOYSA-N	260.406	4.209	0	40	CIAB	
CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1cccc(C)c1C	14013472	IKICCLSYVIBNHJ-GOSISDBHSA-N	297.398	4.408	0	40	CIAB	
CCOc1ccccc1Oc1ccc(C(F)(F)F)cc1N	14629477	STEMVWNOKPKKGR-UHFFFAOYSA-N	297.276	4.479	0	40	CIAB	
CC(C)c1n[nH]c(=S)n1-c1cccc2ccccc12	15109556	UGCJQHJMIMTZRD-UHFFFAOYSA-N	269.373	4.206	0	40	CIAB	
CCc1cccc(NC(=S)Nc2cc(F)cc(F)c2)c1	17515756	RKBOSGRURGJHMX-UHFFFAOYSA-N	292.354	4.336	0	40	CIAB	
CC(=O)c1ccc(OCc2ccc(Cl)s2)cc1	19806282	UUNJOMCUKYGWGL-UHFFFAOYSA-N	266.749	4.183	0	40	CIAB	
COc1cccc2cc(C(=O)NCCC3=CCCCC3)oc12	19887859	PAYAGKGDGFRUMR-UHFFFAOYSA-N	299.370	4.062	0	40	CIAB	
Cc1cccc(-c2nnc(CSc3ccccc3)o2)c1	19929538	ZJBYAHYCTBBONW-UHFFFAOYSA-N	282.368	4.337	0	40	CIAB	
Cc1cccc(-c2nc(Cl)n(-c3ccc(F)cc3)n2)c1	22125418	DWCRGHQPSGDQEC-UHFFFAOYSA-N	287.725	4.035	0	40	CIAB	
O=C(O)c1cc(/C=C/c2ccsc2)nc2cc(F)ccc12	31855816	OFEBUGONFFAOQB-HNQUOIGGSA-N	299.326	4.304	0	40	CIAB	
Cc1cc(C(=O)c2cc3ccccc3o2)c(C)s1	32869575	LSTRRGJRNLVQHV-UHFFFAOYSA-N	256.326	4.342	0	40	CIAB	
Fc1ccc(Nc2cc(-c3ccccc3)ncn2)c(F)c1	36708955	NFEHGUKZISVJFN-UHFFFAOYSA-N	283.281	4.165	0	40	CIAB	
CC(C)(C)c1ccc(-c2nc(-c3ccccc3N)n[nH]2)cc1	40175761	PUPLBTPJGJHHTJ-UHFFFAOYSA-N	292.386	4.018	0	40	CIAB	
COc1ccc2oc(C(=O)Nc3cccc(C)c3)cc2c1	41306284	LCOZDEMLNVZVRQ-UHFFFAOYSA-N	281.311	4.002	0	40	CIAB	
Cc1ccc(F)cc1C(=O)c1cccc(Br)c1	55199314	YEKOUOOTVURTKJ-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
Cc1ccc(OCCOc2ccc3ncccc3c2)cc1	65206080	RIKMQJIYNMVCKQ-UHFFFAOYSA-N	279.339	4.001	0	40	CIAB	
Cc1cc(F)ccc1NC(=S)Nc1cccc(F)c1C	71326031	JRQFLSBWKGVVRA-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CC(C)CN1CCC[C@H]1c1ccc(Nc2ccccn2)cn1	72352989	GFWZUZYYIBOLBL-KRWDZBQOSA-N	296.418	4.013	0	40	CIAB	
c1ccc(-c2ncc(CSc3ccccn3)s2)cc1	72556793	XLMOALFLLMKNQO-UHFFFAOYSA-N	284.409	4.497	0	40	CIAB	
Brc1ccccc1-n1ccc2ccccc21	95830659	BZTROOPVZCHCAI-UHFFFAOYSA-N	272.145	4.393	0	40	CIAB	
CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2ccc(Cl)cc2)C1	100984470	JZNIFALYALTLLR-PBHICJAKSA-N	291.822	4.381	0	40	CIAB	
c1ccc2c(-c3csc([C@H]4CCCO4)n3)c[nH]c2c1	136480517	IWRSOBDARGYDEL-CQSZACIVSA-N	270.357	4.143	0	40	CIAB	
CC[C@H](C)Oc1ccc2c(c1)c(CNC(C)C)c(C)n2C	223770692	HYUDCWAKIQCXTM-ZDUSSCGKSA-N	288.435	4.162	0	40	CIAB	
CN(c1ccccc1)c1c(Cl)cc(N)cc1Cl	226317007	DMBDRALHNIUZRX-UHFFFAOYSA-N	267.159	4.344	0	40	CIAB	
CC(C)[Si](C(C)C)(C(C)C)N1C(=O)Cc2cccnc21	228942041	RQFHSXWKBCOEQV-UHFFFAOYSA-N	290.483	4.146	0	40	CIAB	
FC1(F)CCN(c2nc3c(Cl)cccc3s2)CC1	1889128197	MLZFPZVQGRSVOX-UHFFFAOYSA-N	288.750	4.185	0	40	CIAB	
O=C(NC1CCCCCC1)c1ccc(Cl)cc1Cl	75809	KJQYXLOJKFGVIS-UHFFFAOYSA-N	286.202	4.446	0	40	CIAB	
Cc1ccc(NC(=O)N2CC[C@@H](c3ccccc3)C2)cc1C	263480	ZSPSSVQJUNQFLX-QGZVFWFLSA-N	294.398	4.325	0	40	CIAB	
CC(C)NCc1ccccc1Sc1ccccc1	1559288	GUAKCGHORPAWJL-UHFFFAOYSA-N	257.402	4.336	0	40	CIAB	
Cc1ccccc1NC(=O)[C@@H](C)Sc1ccccc1	3383302	ZJVQHBGPSJGCEO-CYBMUJFWSA-N	271.385	4.114	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)Cc1ccc(Cl)cc1	3554165	NJLYBAWMEXJGRT-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
C[C@@]1(c2cccc3ccccc23)OC(=O)c2ccccc21	4072491	YACSHPRFFGCFKV-IBGZPJMESA-N	274.319	4.274	0	40	CIAB	
Cc1ccccc1-c1nnc(/C=C/c2ccc(F)cc2)o1	4657185	USBMQGDNXIHSEN-DHZHZOJOSA-N	280.302	4.355	0	40	CIAB	
c1ccc(C(c2ccccc2)c2nc3cccnc3[nH]2)cc1	4728811	SABJXTWVZOHPTA-UHFFFAOYSA-N	285.350	4.138	0	40	CIAB	
CCC[C@](CNC(C)=O)(C1=CCCCC1)c1ccccc1	5560925	IHUNJFFGIRPLSW-LJQANCHMSA-N	285.431	4.361	0	40	CIAB	
Cc1ccccc1[C@H]1OC(=O)c2ccc3ccccc3c21	5813433	XXPUUWFQVADCRG-GOSISDBHSA-N	274.319	4.408	0	40	CIAB	
CC(C)c1ccc(NC(=O)N[C@@H](C)c2ccccn2)cc1	13331899	FQFGBXAFQKMFLS-ZDUSSCGKSA-N	283.375	4.088	0	40	CIAB	
O=C(O)c1cc2ccccc2n1Cc1cccc(Cl)c1	13588853	CVPGDWLGSKSTNB-UHFFFAOYSA-N	285.730	4.041	0	40	CIAB	
Cc1ccc(Cn2c(C)nc3cc(C)c(C)cc32)cc1	15831922	NSNSMDUMXNICEB-UHFFFAOYSA-N	264.372	4.318	0	40	CIAB	
Cc1cccc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)c1C	20044783	LAURCYQNLXNEPS-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
O=C(NC1CCC(c2ccccc2)CC1)C1CCCC1	25097680	UHPUOXQYGNJZBI-UHFFFAOYSA-N	271.404	4.019	0	40	CIAB	
O=Cc1ccc(Oc2ccc(F)cc2)cc1Cl	26509350	AHUINZYLLMWMSN-UHFFFAOYSA-N	250.656	4.084	0	40	CIAB	
Cc1cc2cc(NC(=O)/C=C/c3sccc3C)ccc2[nH]1	36398395	PBZSINRXRBNWGT-AATRIKPKSA-N	296.395	4.498	0	40	CIAB	
Cc1ccccc1NC(=O)N1CC[C@H](c2ccccc2)C1	38935612	ANIHSKXCBRSZIM-INIZCTEOSA-N	280.371	4.016	0	40	CIAB	
COc1ccc2oc(C)c(C(=O)Nc3cccc(C)c3)c2c1	41156519	AINRRUMGUUPEEZ-UHFFFAOYSA-N	295.338	4.311	0	40	CIAB	
FC(F)(F)c1cnc(Cl)c(-c2ccccc2)c1	47207417	SKVUGKFHWGNTMW-UHFFFAOYSA-N	257.642	4.421	0	40	CIAB	
Cc1ccc(-n2ccnc2SCc2cc(C)on2)c(C)c1	48367037	YCKFCDZWIINKRX-UHFFFAOYSA-N	299.399	4.078	0	40	CIAB	
NC(=O)c1cc(Cl)ccc1Sc1ccc(Cl)cc1	82110644	AWNUNWJLDGBNSX-UHFFFAOYSA-N	298.194	4.244	0	40	CIAB	
C[C@H](CCc1cccn1C)NC1CCCCCCC1	95968612	GOQOXDYVPACOHU-OAHLLOKOSA-N	262.441	4.049	0	40	CIAB	
CC[C@H](C)N[C@H](C)c1cccc(OC2CCCC2)c1	225165641	LJFVIBXMVNDQFF-UONOGXRCSA-N	261.409	4.457	0	40	CIAB	
CCCCSc1nnc(Cc2ccccc2)n1CCC	409095298	AOIHQIYUEKGPLX-UHFFFAOYSA-N	289.448	4.171	0	40	CIAB	
CCN(C(=O)c1ccccc1Cl)c1ccccc1C	304710	VIKUYWVBOGWPRM-UHFFFAOYSA-N	273.763	4.315	0	40	CIAB	
C[C@@H](C(=O)O)c1cccc2c1sc1ccccc12	480930	BKBUJVVSOBKUGT-SECBINFHSA-N	256.326	4.243	0	40	CIAB	
CCc1ccccc1NC(=O)Nc1ccccc1C	1640151	UDMODQISPUEUBG-UHFFFAOYSA-N	254.333	4.201	0	40	CIAB	
O=C(CC1CCCC1)Nc1ccc(OC(F)(F)F)cc1	6583277	USLOZZKIYHQBEJ-UHFFFAOYSA-N	287.281	4.104	0	40	CIAB	
CCCCCNC(=S)Nc1cccc(C(F)(F)F)c1	6597354	DBECIGWOZXZDLH-UHFFFAOYSA-N	290.354	4.182	0	40	CIAB	
CCCCCc1nn2cc(-c3ccccc3)nc2s1	6748233	ADWQIWOHPVYSMA-UHFFFAOYSA-N	271.389	4.191	0	40	CIAB	
Cc1ccccc1NC(=O)NCCc1cccc(Cl)c1	8571406	IYCRJBOLIOOTPV-UHFFFAOYSA-N	288.778	4.013	0	40	CIAB	
Cc1cccc(C(=O)N[C@@H](C)c2cc(C)ccc2C)c1	10542765	PLBFCOSYVAJCLM-HNNXBMFYSA-N	267.372	4.103	0	40	CIAB	
CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(C)c(C)c1	14022330	DPXQOEZSESXWMA-SFHVURJKSA-N	297.398	4.408	0	40	CIAB	
Cc1ccc(-c2cn3cc(Cl)ccc3n2)cc1F	16752478	AKWYSBXFZXEWTF-UHFFFAOYSA-N	260.699	4.102	0	40	CIAB	
c1ccc(-c2nc(N3CCCCC3)nc3c2CCCC3)cc1	20798126	ZNVLYVWCBLVKAS-UHFFFAOYSA-N	293.414	4.013	0	40	CIAB	
Cc1ccc(C(=O)c2cc(F)cc(C(F)(F)F)c2)cc1	26897157	DDMITQVMYGWGHN-UHFFFAOYSA-N	282.236	4.384	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)Cc2cc(C)ccc2C)c(C)c1	30854093	CEJLOZDZUQJHAC-KRWDZBQOSA-N	295.426	4.340	0	40	CIAB	
Fc1ccc(Nc2nc3cc(Cl)ccc3o2)cc1	32686255	AKWSFEJSGXMDCR-UHFFFAOYSA-N	262.671	4.364	0	40	CIAB	
CC[C@H](NCc1c(C)noc1C)c1ccc(Cl)cc1	35055419	YXYJHIKBVTUYRX-HNNXBMFYSA-N	278.783	4.186	0	40	CIAB	
CCc1ccc(NC(=O)NCCC2=CCCCC2)cc1	44845369	RNIZAZXJGMVAJA-UHFFFAOYSA-N	272.392	4.261	0	40	CIAB	
Cc1ccc(C)c2sc(NCc3ccco3)nc12	75172871	XCEJDAURDIOGOB-UHFFFAOYSA-N	258.346	4.118	0	40	CIAB	
Cn1c(-c2cccnc2)c(Br)c2ccccc21	95098047	MZGAYYPIJOUGPO-UHFFFAOYSA-N	287.160	4.003	0	40	CIAB	
C[C@@H](C(=O)Nc1ccc(O)cc1F)c1cc2ccccc2o1	95468977	OPPLWQYMFJIROZ-SNVBAGLBSA-N	299.301	4.020	0	40	CIAB	
CCc1ccccc1C(=O)CC1(CC(=O)O)CCCCC1	95634284	QENILWMGTGGTAU-UHFFFAOYSA-N	288.387	4.247	0	40	CIAB	
Cc1cccc(NC2CCN([C@@H](C)c3ccccn3)CC2)c1	97012429	XOWREDIQQUVMQR-INIZCTEOSA-N	295.430	4.028	0	40	CIAB	
CCc1ccc2oc(-c3ccc(OC)cc3OC)nc2c1	216869400	MZNYWAJYVMVZIP-UHFFFAOYSA-N	283.327	4.074	0	40	CIAB	
CCC[C@H](C(=O)OC)N1c2ccccc2[C@H](C)CC1(C)C	260619617	ORFHILXBGKDLQY-CZUORRHYSA-N	289.419	4.121	0	40	CIAB	
Cc1c(C(=O)C(F)F)sc2ccc(Cl)cc12	309358048	JOEOPEKAXGZAMP-UHFFFAOYSA-N	260.692	4.311	0	40	CIAB	
FCc1cc2ccc(Br)cc2nc1Cl	685937193	MLUAPPKARUYLOB-UHFFFAOYSA-N	274.520	4.120	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2c1nnc(C)c2ccccc12	1776001413	QXFXAIWJNSZUFS-GASCZTMLSA-N	279.387	4.016	0	40	CIAB	
O=C(c1cc(Cl)ccc1Cl)N1CCCCCC1	579698	ZYFQESSRTLTUOC-UHFFFAOYSA-N	272.175	4.010	0	40	CIAB	
Clc1ccc2oc(SCc3cccnc3)nc2c1	1390810	OOYBULONXHFHQY-UHFFFAOYSA-N	276.748	4.169	0	40	CIAB	
CCCC(=O)Oc1c(Cl)cc(Cl)cc1Cl	1597232	QQSNAFDIYXJZFA-UHFFFAOYSA-N	267.539	4.352	0	40	CIAB	
CCCCCC[C@@H](C)NCCOC(=O)Nc1ccccc1	1996758	IARONQIBEXQDAO-OAHLLOKOSA-N	292.423	4.184	0	40	CIAB	
COc1ccccc1[C@H]1OC[C@H]2[C@H](C)C=C(C)[C@@H]1[C@@H]2C	4025717	XMUHTPXBJSSVBI-XXMJPFHGSA-N	272.388	4.231	0	40	CIAB	
Cc1cccn2cc(C34CC5CC(CC(C5)C3)C4)nc12	4863927	MFBZTIAOMQPDKK-UHFFFAOYSA-N	266.388	4.111	0	40	CIAB	
COc1ccc(/C=C/c2nc3ccccc3s2)cc1O	6582622	OZFMCBNTZHOHAE-VQHVLOKHSA-N	283.352	4.181	0	40	CIAB	
O=C(O)c1cn(Cc2ccccc2Cl)c2ccccc12	6721548	GFMAKQIHSUMLCM-UHFFFAOYSA-N	285.730	4.041	0	40	CIAB	
CC(C)C[C@@H](NC(=O)Cc1ccccc1F)c1ccccc1	7037055	PBPBMCXGUOEUPB-GOSISDBHSA-N	299.389	4.272	0	40	CIAB	
CCCCNCc1ccccc1OCc1ccccc1	7261742	RNGFGWHWEQETPE-UHFFFAOYSA-N	269.388	4.155	0	40	CIAB	
C[C@@H](NC(=O)c1ccccc1Cl)c1ccc(Cl)cc1	7644666	VBONBWFBIMYBBZ-SNVBAGLBSA-N	294.181	4.484	0	40	CIAB	
CC(=O)c1c(C)[nH]c(-c2csc(-c3ccccn3)n2)c1C	7845267	YBQBRSJQTSQXAZ-UHFFFAOYSA-N	297.383	4.020	0	40	CIAB	
c1csc([C@H]2CCCN2c2ncnc3sccc23)c1	7981795	IOUDLJSEOHUKIA-LLVKDONJSA-N	287.413	4.094	0	40	CIAB	
c1ccc(C[C@@H](c2ccccc2)c2ccncc2)cc1	8617780	HUOXUHKHSINJFL-IBGZPJMESA-N	259.352	4.456	0	40	CIAB	
Cc1cc(C)c2c(-n3cccc3)c(-c3ccon3)sc2n1	12446549	REIQPTULNPAMTD-UHFFFAOYSA-N	295.367	4.359	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)c2ccccc2Cl)cc1	13327803	VMOCHKAJMQHIEV-GFCCVEGCSA-N	287.790	4.393	0	40	CIAB	
CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc3oc(C)nc3c2)C1(C)C	22008159	YDNDILHVRDAFEX-XJKSGUPXSA-N	298.386	4.313	0	40	CIAB	
Clc1ccccc1Oc1ncccc1Br	42376381	QGHSGSRIFOMKPV-UHFFFAOYSA-N	284.540	4.290	0	40	CIAB	
CSc1cccc(NC(=O)Cc2cccc(Cl)c2)c1	67786486	GTRVNVLQHMYZQW-UHFFFAOYSA-N	291.803	4.243	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1ccc(N(CC)CC)nc1	72212860	QNCPJMUCFVCIJB-QGZVFWFLSA-N	289.467	4.255	0	40	CIAB	
CC[C@H](C)Nc1ncccc1[C@H]1CCCCN1CC(C)C	72213434	XOAVLONQJKSDTM-DOTOQJQBSA-N	289.467	4.475	0	40	CIAB	
CCCN(CCC)c1ccc([C@H](O)c2ccccc2)c(C)n1	72224333	TZROMWYOFHBDCH-LJQANCHMSA-N	298.430	4.098	0	40	CIAB	
Cc1ccc(OCCC(C)C)c(C(=O)C(F)(F)F)c1	95732841	OUGZGTGWHKIYHO-UHFFFAOYSA-N	274.282	4.165	0	40	CIAB	
Cc1cccc(C)c1NC(=O)CCc1ccc(F)cc1	96651028	FYNZUMRVTSOFSS-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
Cc1ccc(C2=NC(S)=N[C@H]2c2ccc(C)cc2)cc1	100979717	HJCHOZPCVPIIBY-HNNXBMFYSA-N	280.396	4.133	0	40	CIAB	
Cc1cc(C=O)cc(C)c1OC(=O)c1ccc(C(C)C)cc1	216727059	OTTQYOQVIWDAEG-UHFFFAOYSA-N	296.366	4.459	0	40	CIAB	
CC[C@@H](NC(=O)Cc1ccc(C)cc1)c1ccc(C)cc1C	219274995	BBCXBJOANLXJHR-LJQANCHMSA-N	295.426	4.422	0	40	CIAB	
CC(C)N1c2cc(F)c(C=O)cc2[C@@H](C)CC1(C)C	223774436	DNDVMKKMDCDKHC-NSHDSACASA-N	263.356	4.139	0	40	CIAB	
CCOc1ccc(NC(=O)c2cc(C)c(C)cc2C)cc1	225638983	XBTJASXSQZIXGF-UHFFFAOYSA-N	283.371	4.263	0	40	CIAB	
Cc1ccc(-c2ccc(C(=O)NC3CCCC3)c(C)n2)cc1	257173305	JEHUKDPKPYZADS-UHFFFAOYSA-N	294.398	4.038	0	40	CIAB	
CC(C)(C)c1cc(CO)c2ccc(C(F)(F)F)cc2n1	685937372	OCQREYUWCQCIPZ-UHFFFAOYSA-N	283.293	4.043	0	40	CIAB	
O=C(Nc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1	40848	KIGCLZWIDWHCFK-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
COc1ccc(Sc2cc(Cl)nc(SC)n2)cc1	1402775	NXZFKQNGDFYEBK-UHFFFAOYSA-N	298.820	4.012	0	40	CIAB	
Cc1cc(NCCc2ccccc2)nc2ccccc12	1708742	ODVVIZVXTOVWMZ-UHFFFAOYSA-N	262.356	4.198	0	40	CIAB	
CSc1ccccc1CCC(=O)c1ccccc1F	2516623	JUOJVPQQGLGFNI-UHFFFAOYSA-N	274.360	4.363	0	40	CIAB	
O=C(c1c(Cl)cc(Cl)cc1Cl)C(F)(F)F	2579844	DINSJOLNIMDIGD-UHFFFAOYSA-N	277.456	4.392	0	40	CIAB	
Clc1ccc(/N=c2/ssnc2Cl)cc1Cl	3134218	HVBPILKPUCKSIP-XYOKQWHBSA-N	297.619	4.397	0	40	CIAB	
CCc1ccc(NC(=S)N2CCCCCCC2)cc1	3425668	VWJIJAVLOJIANJ-UHFFFAOYSA-N	276.449	4.212	0	40	CIAB	
C[C@H]1CCc2sc(C(=O)NCC3CCCCC3)cc2C1	3453795	HDRAVLGFLNXNME-LBPRGKRZSA-N	291.460	4.183	0	40	CIAB	
O=C(NCc1ccccc1Cl)c1c(F)cccc1Cl	3562296	LGDWSEYBFJMWCK-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
CN(C)CC(C)(C)[C@H]1O[C@H]2CCCC[C@@H]2C2=CCCC[C@H]21	4027058	HCPHZQAJVVJZLU-BDXSIMOUSA-N	291.479	4.258	0	40	CIAB	
CCc1ccccc1NC(=O)CSCc1ccc(C)cc1	5616341	UEUYSWSDXRPPAW-UHFFFAOYSA-N	299.439	4.429	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1ccc(OC(F)F)cc1	6508369	JIFYSXYFPXCOJX-UHFFFAOYSA-N	282.673	4.172	0	40	CIAB	
CSc1ccccc1C(=O)N[C@H](C)c1ccc(F)cc1	6610640	WFSVDSUVBFLEJC-LLVKDONJSA-N	289.375	4.039	0	40	CIAB	
Cc1ccc(CNC(=S)Nc2ccc(Cl)cc2)cc1	7623636	LJIADOGEIDKGCC-UHFFFAOYSA-N	290.819	4.135	0	40	CIAB	
CC(C)c1ccc(NC(=O)N[C@@H](C)c2cccnc2)cc1	13744327	PFWOMAJLEKLQDU-ZDUSSCGKSA-N	283.375	4.088	0	40	CIAB	
C[C@@H](CC(=O)[C@H]1[C@@H](C)C=CCC1(C)C)NCc1ccccc1	13758859	QMLSZOCKIAJRPY-TXPKVOOTSA-N	299.458	4.362	0	40	CIAB	
Cc1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)s1	20407560	DOEBISGTSZNBPF-UHFFFAOYSA-N	291.803	4.303	0	40	CIAB	
Cc1ccc(C)c(C(=O)N[C@H](C)c2cc(C)ccc2C)c1	24959049	DDGQUEAYWCXBFO-MRXNPFEDSA-N	281.399	4.411	0	40	CIAB	
CCCn1c(=O)cc(Nc2ccc(F)cc2)c2ccccc21	35977644	KCROPSBDOSXSTQ-UHFFFAOYSA-N	296.345	4.294	0	40	CIAB	
CC1(C)[C@H](/C=C\c2ccccc2)CC[C@]1(C)C(=O)O	36019047	JHNAXAWXCMJBGR-FFSGALRQSA-N	258.361	4.227	0	40	CIAB	
C/C(=C/C(=O)N(C)C1CCC(C)CC1)c1ccccc1	59742283	ZOFHJPPYCBCFID-SQFISAMPSA-N	271.404	4.127	0	40	CIAB	
CC1=C(c2ccccc2)[C@H](c2ccccc2)[C@H](C)[C@H]1O	72481846	RDYSTFRIQRLSCC-SOVGHPHASA-N	264.368	4.255	0	40	CIAB	
CC(C)(C)N1[C@@H](c2ccccc2)[C@@H]1C(=O)c1ccccc1	73403128	YPGGUVZHSVAUCQ-QJNHQHDKSA-N	279.383	4.093	0	40	CIAB	
CCCCOc1ccc(-c2ccc(C=O)cc2)cc1	82125199	QZWLHLHITRMUCX-UHFFFAOYSA-N	254.329	4.345	0	40	CIAB	
Fc1ccc(Cl)cc1OC(Cl)(Cl)Cl	95215460	ACLKYHFZJZLBKJ-UHFFFAOYSA-N	263.910	4.186	0	40	CIAB	
CCCCc1ccc(C(=O)COc2ccccc2)cc1	95916147	QYRTXZDCTRFKQI-UHFFFAOYSA-N	268.356	4.291	0	40	CIAB	
COc1ccc(CC(=O)c2cccc(Cl)c2C)cc1	95916382	DUISKVLVTJDUAM-UHFFFAOYSA-N	274.747	4.082	0	40	CIAB	
CCc1ccc([C@H](C)N[C@@H](C)c2csc(C)n2)o1	95967829	AJRBWPQGFMQXTA-UWVGGRQHSA-N	264.394	4.019	0	40	CIAB	
C[C@H](NC1CCSCC1)c1ccc(-c2ccncc2)cc1	95968807	VQDHADPCJFNSJF-AWEZNQCLSA-N	298.455	4.295	0	40	CIAB	
FC(F)(F)C(F)(F)CCCOc1ccccc1	98210646	SIMHBRRKMSIUCK-UHFFFAOYSA-N	254.198	4.043	0	40	CIAB	
CSC(=S)OC12C[C@H]3C[C@@H](CC(C)(C3)C1)C2	100243615	BCTUILFXOCSHKS-WPMGSTCASA-N	256.436	4.010	0	40	CIAB	
CCCOc1c(Cl)cc(C(C)(C)C)cc1C=O	111926798	GDZZNUMHSLGXLJ-UHFFFAOYSA-N	254.757	4.239	0	40	CIAB	
O=c1c2c(oc3ccccc13)Sc1ccccc1N=C2	226760914	KXCZTEKYBHBFDB-UHFFFAOYSA-N	279.320	4.008	0	40	CIAB	
CCc1nc2c(o1)C[C@@H](c1c(C)cc(C)cc1C)CC2=O	230469058	HOBOFKHMVFDENO-ZDUSSCGKSA-N	283.371	4.075	0	40	CIAB	
Cc1ccc(C(=S)NCc2ccc(Cl)cc2)cc1	408577862	VAMHNDVEZZVVEU-UHFFFAOYSA-N	275.804	4.114	0	40	CIAB	
CC(C)=CCC/C(C)=C/C[C@]12CC(=O)CC[C@@H]1OC(=O)C2	1772591510	ZTEFEBRJCHCJNM-JDZUMMNHSA-N	290.403	4.124	0	40	CIAB	
CC1=C[C@@H](C)C2(COC(CC(C)C)OC2)[C@@H](C)C1	238627	HDDBOZWAVDQKHR-QVOMUQBLSA-N	252.398	4.014	0	40	CIAB	
Clc1cccc(-c2noc(-c3ccc(Cl)nc3)n2)c1	1383371	QDFXQWSUOMEETR-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
COc1ccc(-c2nnc(-c3ccccc3SC)o2)cc1	1397855	DHFNLQAAGHQHAT-UHFFFAOYSA-N	298.367	4.134	0	40	CIAB	
CC[C@H](C)c1ccccc1OC[C@H](C)OC(=O)C(C)C	1583869	MNHBCDGOEITLKO-KBPBESRZSA-N	278.392	4.167	0	40	CIAB	
CCCCC[C@@H]1CC1(Br)Br	2144917	UQONUUXVHJXAIW-SSDOTTSWSA-N	270.008	4.073	0	40	CIAB	
CC(C)(C)C1CCC(OC(=O)c2ccco2)CC1	3159076	CHGWTFRDACVYAC-UHFFFAOYSA-N	250.338	4.041	0	40	CIAB	
CSc1ccc(/C=C/C(=O)Nc2ccccc2)cc1	3404034	MMOPXBJSVLUMAW-FMIVXFBMSA-N	269.369	4.060	0	40	CIAB	
c1ccc([C@H]2Nc3ccccc3[C@H]3OCCC[C@@H]23)cc1	4450234	NNBCJSIAXXSBNX-CGTJXYLNSA-N	265.356	4.321	0	40	CIAB	
CC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=S)Nc1ccccc1	4957388	XCAWOSGWRVANRL-NUEKZKHPSA-N	290.476	4.434	0	40	CIAB	
CC(C)CNCc1cccc(OCc2ccccc2F)c1	5817299	UATZTAXEBGQNIS-UHFFFAOYSA-N	287.378	4.150	0	40	CIAB	
CCC[C@H](C)NC(=O)/C(=C/c1ccco1)c1ccccc1	6324853	KNZZFEPVFHWWIY-DLRWLJPMSA-N	283.371	4.125	0	40	CIAB	
c1ccc(Cc2nn3cc(-c4ccccc4)nc3s2)cc1	6668730	RZJISDPZAXNWLL-UHFFFAOYSA-N	291.379	4.049	0	40	CIAB	
COc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1F	7271817	ZTSIWQKDIYPANS-UHFFFAOYSA-N	293.725	4.048	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2cc3nc(C)ccc3o2)c1	8793882	SALFKJRFIQGTCE-UHFFFAOYSA-N	280.327	4.005	0	40	CIAB	
Cc1cc(C)c2cc3c(nc2c1)OC(=O)N(C1CCCC1)C3	19569382	QBVCVKIILICIHU-UHFFFAOYSA-N	296.370	4.109	0	40	CIAB	
CCc1ccc(N2C(=O)CS[C@@H]2c2ccc(C)cc2)cc1	19943974	VEORHGGLXAKSIC-GOSISDBHSA-N	297.423	4.336	0	40	CIAB	
Cc1noc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c12	20605081	GRNJBDQVNNSKJD-UHFFFAOYSA-N	296.223	4.356	0	40	CIAB	
CC(C)(C)CCNC(=O)c1cc(C2CC2)nc2ccccc12	27363786	FKTROYVVVNZUHU-UHFFFAOYSA-N	296.414	4.278	0	40	CIAB	
CCc1ccc(C(=O)c2cc(Cl)ccc2F)cc1	36941838	HDAHQFSIYUMXOO-UHFFFAOYSA-N	262.711	4.273	0	40	CIAB	
O=C(c1cccc2c(Cl)cccc12)N1CCCCC1	41127264	MCSRYEIUDYVYKN-UHFFFAOYSA-N	273.763	4.119	0	40	CIAB	
CC/C(=C\c1ccc(OCc2ccccc2)cc1)[N+](=O)[O-]	42905935	OBORWFOXJSEZOZ-FOWTUZBSSA-N	283.327	4.293	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=O)Nc1c(C)cccc1C	43358355	FYYLRFHQYBRUPX-HNNXBMFYSA-N	282.387	4.495	0	40	CIAB	
Cc1ccccc1[C@H](C)N[C@@H](C)c1ccc(Cl)nc1	95444353	GXAWQDPERRPICM-STQMWFEESA-N	274.795	4.455	0	40	CIAB	
Cc1cccc(CNC(=O)C2(c3ccccc3)CCCC2)c1	96647192	DBUNJXORTKTFNM-UHFFFAOYSA-N	293.410	4.123	0	40	CIAB	
CCCCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21	100294426	BITGZPFCMXYHLN-UHFFFAOYSA-N	293.366	4.174	0	40	CIAB	
CC(=O)N(C)c1ccc(NC2CC(c3ccccc3)C2)cc1	195558516	QYAFXLZRRFHNJH-UHFFFAOYSA-N	294.398	4.027	0	40	CIAB	
CC1=CC(C)(C)N(CC(C)C)c2c(C)cc(C=O)cc21	223184485	MUQBGNCOJMEDBA-UHFFFAOYSA-N	271.404	4.465	0	40	CIAB	
COc1ccc(C(=O)N[C@H](C)c2cc(C)ccc2C)cc1C	224894632	YSYWCXMQMDIZRB-OAHLLOKOSA-N	297.398	4.111	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)Cc1ccc(C)cc1C	225115959	FPJREJHSMDNOFN-INIZCTEOSA-N	275.436	4.179	0	40	CIAB	
CC[C@@H](C)N[C@@H](C)c1cccc(OC2CCCC2)c1	225165523	LJFVIBXMVNDQFF-KGLIPLIRSA-N	261.409	4.457	0	40	CIAB	
Cc1ccc2n1-c1ccccc1CN=C2c1ccccc1F	225374700	JPDQMIHVRAGGJV-UHFFFAOYSA-N	290.341	4.276	0	40	CIAB	
N=c1[nH]cc(C2(c3ccc(Cl)cc3)CCCC2)s1	524733035	NPBBMUWQQBFOKM-UHFFFAOYSA-N	278.808	4.069	0	40	CIAB	
CCOc1ccccc1N(C)C(=O)Nc1c(C)cccc1C	585141353	TVKUAEBHLVBOPQ-UHFFFAOYSA-N	298.386	4.370	0	40	CIAB	
Cc1cc(C)c(CSc2nnc(C)s2)c(C)c1	133723	OAUKWGRIAUHEAR-UHFFFAOYSA-N	264.419	4.064	0	40	CIAB	
O=C1SCCc2c1n(Cc1ccccc1)c1ccccc21	225184	NJNHJXINZQCACR-UHFFFAOYSA-N	293.391	4.119	0	40	CIAB	
C[C@H](C(=O)O)c1cccc2c1sc1ccccc12	480928	BKBUJVVSOBKUGT-VIFPVBQESA-N	256.326	4.243	0	40	CIAB	
CCCC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1	577428	KRXXNPGOSQPOFG-UHFFFAOYSA-N	285.391	4.280	0	40	CIAB	
CC(C)C[C@@H]1C[C@H]2[C@@H](O1)c1ccccc1OC2(C)C	3995544	SAYNSLVBCCNEBK-INWMFGNUSA-N	260.377	4.350	0	40	CIAB	biogenic
COc1ccc(Nc2nc(-c3ccc(C)o3)cs2)cc1	4622977	UEBSYEMTERDREO-UHFFFAOYSA-N	286.356	4.464	0	40	CIAB	
Cc1ccc(C)c(NC(=O)COc2cc(C)cc(C)c2C)c1	5474533	BHLGPJCPMYOCIW-UHFFFAOYSA-N	297.398	4.246	0	40	CIAB	
O=C(Nc1nc2ccccc2s1)[C@@H]1C[C@H]1c1ccccc1	5604262	DJXHMSNLKGRPGT-QWHCGFSZSA-N	294.379	4.039	0	40	CIAB	
Fc1ccc(NC(=S)SCc2ccccc2)cc1	6575159	OVXIYBBGGNHHLK-UHFFFAOYSA-N	277.389	4.456	0	40	CIAB	
CSc1ccc(Cl)c(C(=O)NC2CCCCC2)c1	7814841	PKTOIOHXGHFYGA-UHFFFAOYSA-N	283.824	4.124	0	40	CIAB	
Cc1ccc(CN(Cc2ccco2)Cc2ccc(C)o2)o1	9846072	JLTCUULQJNEEAG-UHFFFAOYSA-N	285.343	4.285	0	40	CIAB	
C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc1ccccc1	10449649	FOSUUHDNAXXPGB-UONOGXRCSA-N	297.423	4.145	0	40	CIAB	
O=C(CCc1ccccc1Cl)Nc1ccc(F)cc1	10457556	AYTWNCBMSIZVQH-UHFFFAOYSA-N	277.726	4.050	0	40	CIAB	
Cc1cc(C)c(NC(=O)Cc2ccsc2)c(Cl)c1	12875262	XAJKXNPDKALYLI-UHFFFAOYSA-N	279.792	4.200	0	40	CIAB	
Cc1ccccc1Oc1ccc(N)c(C(F)(F)F)c1	14630353	MVDQMZOFOPRECW-UHFFFAOYSA-N	267.250	4.388	0	40	CIAB	
CC[C@@H](C(=O)N[C@@H](C)c1ccccc1OC)c1ccccc1	15967102	FYGYDSCQJCVKSV-GOEBONIOSA-N	297.398	4.066	0	40	CIAB	
Cc1cc(C)c(C2=NO[C@@H]3c4ccccc4OC[C@H]23)c(C)c1	17140030	AEKXZRXBBUMSAU-DNVCBOLYSA-N	293.366	4.096	0	40	CIAB	
O=C(NCC1CCCCC1)N[C@@H](c1ccccc1)C1CC1	32862619	VPXMUMCZMKYRLQ-KRWDZBQOSA-N	286.419	4.017	0	40	CIAB	
Cc1ccc(C2=NO[C@H](c3ccc(C)cc3)C2)cc1	32934860	VNRWYZSPCCXRKU-KRWDZBQOSA-N	251.329	4.169	0	40	CIAB	
CCCCc1nn2c(C)c(-c3ccc(F)cc3)nc2s1	40963656	MLUCRUZYAQNMRX-UHFFFAOYSA-N	289.379	4.248	0	40	CIAB	
CCCCCCOc1ccc(C(=O)c2ccccn2)cc1	43210487	DEMGCNJPUWSSAP-UHFFFAOYSA-N	283.371	4.272	0	40	CIAB	
CCN(CC)C(=O)c1ccc(-c2cccc(Cl)c2)o1	59843421	OHEWIPNSZQLPHU-UHFFFAOYSA-N	277.751	4.082	0	40	CIAB	
C[C@H](NCCC1=CCCC1)c1nc2c(s1)CCCC2	90798344	XHBCXYVFNKFFDA-LBPRGKRZSA-N	276.449	4.173	0	40	CIAB	
Cc1ccc(CC(=O)Nc2c(C)cc(C)cc2C)c(C)c1	222583963	GEWSUGGHESYPRB-UHFFFAOYSA-N	281.399	4.410	0	40	CIAB	
CC[C@H](C)NC(=S)Nc1ccc(OC2CCCC2)cc1	225273581	SOPFEABFVCOGAK-LBPRGKRZSA-N	292.448	4.093	0	40	CIAB	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]43C)C1=CCC2=O	253617556	VDFBQTVTYFYMFC-DXJHZOEWSA-N	286.415	4.087	0	40	CIAB	
CCc1c(-c2ccccc2)[nH]c2cccc(C)c2c1=O	685938530	NAKICBVTSJOMNV-UHFFFAOYSA-N	263.340	4.066	0	40	CIAB	
CN(C)CCCN1c2ccccc2C=Cc2ccccc21	1260	AFBYHZACPPSJKD-UHFFFAOYSA-N	278.399	4.260	0	40	CIAB	in-man
O=C(c1c(Cl)cccc1Cl)n1cnc2ccccc21	181041	UAWNVOUOCNRWIC-UHFFFAOYSA-N	291.137	4.032	0	40	CIAB	
O=C(c1ccccc1)c1ccc(NC(=O)C2CCCC2)cc1	364398	YUYXVWZMBABIST-UHFFFAOYSA-N	293.366	4.046	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc3oc(C)nc3c2)cc1	470087	RLHFMUXHJRSKBN-UHFFFAOYSA-N	281.315	4.089	0	40	CIAB	
O=C1[C@H]2CCC[C@@H]1[C@H](c1ccccc1)N[C@H]2c1ccccc1	1202905	KNKOJSYQFMMPDA-RDGPPVDQSA-N	291.394	4.058	0	40	CIAB	
c1csc(-c2ccnc3c(-c4ccsc4)cnn23)c1	1393643	ZNDNEAXVTQUMLL-UHFFFAOYSA-N	283.381	4.186	0	40	CIAB	
CCC[C@H]1O[C@](C)(Cc2ccccc2)OC[C@@H]1CC	1566583	JFPREIHRWYECEH-GVDBMIGSSA-N	262.393	4.187	0	40	CIAB	
O=C(Oc1cc(Cl)c(Cl)cc1Cl)c1ccco1	1665912	IMHATZBSQRHLIE-UHFFFAOYSA-N	291.517	4.459	0	40	CIAB	
COc1ccc2c(c1)CCC1=C2CC[C@]2(C)C(=O)CCC=C12	2036516	FJROVPKPITVZFQ-FQEVSTJZSA-N	294.394	4.484	0	40	CIAB	
O=C(CSc1ccccc1Cl)NC1CCCCCC1	3266295	NCOMDBCNHDHEKG-UHFFFAOYSA-N	297.851	4.271	0	40	CIAB	
CCCSc1nnc(Nc2c(C)cccc2C)s1	3283265	ILFGVVCUXWNHLE-UHFFFAOYSA-N	279.434	4.401	0	40	CIAB	
Cc1ccccc1C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2	4613986	ZYAOAOKHWLPAIS-ZIUDEIKKSA-N	297.442	4.330	0	40	CIAB	
CC[C@H]1CCCCN1CC(=O)c1c(C)[nH]c2cc(C)ccc12	4871563	HGMHOFLXGOOWRI-HNNXBMFYSA-N	298.430	4.232	0	40	CIAB	
O=C(NC[C@H]1C[C@H]2CC[C@@H]1C2)Nc1cccc2ccccc12	5777373	QWJTUFVWFHAPLC-NUEKZKHPSA-N	294.398	4.398	0	40	CIAB	
C[C@@H]1CCC[C@@H](NC(=O)Nc2cccc(Cl)c2)[C@@H]1C	6175660	VHKKREFCQLNRKR-JTNHKYCSSA-N	280.799	4.286	0	40	CIAB	
Cc1sc(NC2CCCC2)nc1-c1ccccc1	6559216	SKNVRHFIFFWYDY-UHFFFAOYSA-N	258.390	4.473	0	40	CIAB	
CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1F	6652074	BOEFEYRARLEOSS-UHFFFAOYSA-N	293.725	4.130	0	40	CIAB	
Cc1cccc(C(=O)OCc2cc(-c3cccs3)on2)c1	7553108	MKGVUWLNLJBATO-UHFFFAOYSA-N	299.351	4.069	0	40	CIAB	
O=c1nc(-c2ccccc2Cl)oc2ccc(Cl)cc12	9452159	HPDUSMDVOQFQSQ-UHFFFAOYSA-N	292.121	4.162	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2ccc(F)c(Cl)c2)cc1	10328075	XETGOELKSAZWKB-UHFFFAOYSA-N	291.753	4.359	0	40	CIAB	
O=c1oc2cc(-c3ccccc3)c(O)cc2c2c1CCCC2	11865386	XTDWASUJEUTKNB-UHFFFAOYSA-N	292.334	4.044	0	40	CIAB	
CCc1ccc(NC(=S)Nc2ccc(C)cc2)cc1	13788552	NDULEGQKWVDPFU-UHFFFAOYSA-N	270.401	4.366	0	40	CIAB	
N[C@@H](c1ccccc1)c1ccc(Cl)cc1Cl	19804004	WAUHYSYCFRQOFK-ZDUSSCGKSA-N	252.144	4.042	0	40	CIAB	
Fc1ccc(CNc2cccc(Br)c2)cc1	19923326	UCOQUOJWBDNNCQ-UHFFFAOYSA-N	280.140	4.200	0	40	CIAB	
CN(Cc1nc2ccccc2o1)[C@H]1CCCc2ccccc21	27906194	VSUDADHOABRCQT-KRWDZBQOSA-N	292.382	4.337	0	40	CIAB	
Cc1ccc(-c2nnc([C@H](C)Sc3ccccn3)o2)cc1	40024272	XYYPUHORVBAABM-LBPRGKRZSA-N	297.383	4.293	0	40	CIAB	
CC(C)CCC[C@@H](C)NC(=O)c1ccc2c(ccn2C)c1	40313140	BVCUKBBBWFKHCK-CQSZACIVSA-N	286.419	4.123	0	40	CIAB	biogenic
C[C@@H](CNC(=O)Nc1ccccc1Cl)c1ccccc1	43468201	RXGXWRUJLKFMCX-LBPRGKRZSA-N	288.778	4.265	0	40	CIAB	
CC[C@@H](C)C(=O)Nc1cccc(Cn2ccnc2C(C)C)c1	54011544	UETPNEWKPVETDV-CQSZACIVSA-N	299.418	4.039	0	40	CIAB	
O=Cc1c(-c2ccc(Cl)cc2Cl)noc1Cl	71976690	HFZMNYKCCRBDFP-UHFFFAOYSA-N	276.506	4.114	0	40	CIAB	
Cc1cc(Br)cc2nc(-c3ccccc3)[nH]c12	73633909	WBCYTOFHUHNTPO-UHFFFAOYSA-N	287.160	4.301	0	40	CIAB	
CCc1ccc(-c2nc3cc(N)cc(CC)c3o2)cc1	73641645	QSKHHEIECQBPOX-UHFFFAOYSA-N	266.344	4.202	0	40	CIAB	
CC(C)Oc1ccc(C(=O)c2ccnc3ccccc23)cc1	83261840	QDRQYPJEQMSHQK-UHFFFAOYSA-N	291.350	4.253	0	40	CIAB	
c1cc(CN2CCC[C@H](c3nccs3)C2)c2cc[nH]c2c1	92788987	USBADJBVSBWHOV-AWEZNQCLSA-N	297.427	4.004	0	40	CIAB	
CCCCCOc1ccc(C(=O)C(F)(F)F)cc1F	95740037	KDOFREOVBCUDCS-UHFFFAOYSA-N	278.245	4.140	0	40	CIAB	
COc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1N	216762891	JAHPAWRZWRWOBZ-UHFFFAOYSA-N	290.322	4.239	0	40	CIAB	
COc1cccc([C@H](O)c2ccc3c4c(cccc24)CC3)c1	226295890	CBCBNIFMGZZDLA-FQEVSTJZSA-N	290.362	4.029	0	40	CIAB	
COc1ccc([C@H](O)c2ccc3c4c(cccc24)CC3)cc1	226295908	QHXHIRWOYPVUPN-FQEVSTJZSA-N	290.362	4.029	0	40	CIAB	
COC(=O)c1ccc(-c2ccc(C(F)F)cc2)cc1	575629455	XZBFMIHUHRVEKV-UHFFFAOYSA-N	262.255	4.078	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccc(Cl)cc1	1775996291	QWLMIVTTXBNVHJ-GASCZTMLSA-N	290.794	4.445	0	40	CIAB	
S=c1sc2c(s1)S[C@@H]1CC=C[C@H]1S2	71406	NLJQLWTVZKGQKU-RFZPGFLSSA-N	262.471	4.434	0	40	CIAB	
CC(C)(C)c1ccc([C@H](O)Cc2nc3ccccc3o2)cc1	1494977	YWDAXHITZJHBQM-MRXNPFEDSA-N	295.382	4.401	0	40	CIAB	
Oc1cc(-c2ccccc2)c(O)cc1-c1ccccc1	1712464	BVVCBZSERKSMIE-UHFFFAOYSA-N	262.308	4.432	0	40	CIAB	
O=C(O)CCCCCCC(=O)c1cccc2ccccc12	2243634	DBOKWZXDDSWWIT-UHFFFAOYSA-N	284.355	4.448	0	40	CIAB	
CCCCn1c(-c2ccco2)nc2nc3ccccc3nc21	2398099	OFCNNQDEIYGEME-UHFFFAOYSA-N	292.342	4.040	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)c1ccc(F)cc1	2648659	FSVUOAZLKYQNAC-UHFFFAOYSA-N	271.335	4.203	0	40	CIAB	
C[C@H]1CCCC[C@@H]1NC(=O)CSc1ccccc1Cl	3380551	BHYVFEVXHVCGFZ-AAEUAGOBSA-N	297.851	4.127	0	40	CIAB	
Cc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1	4278917	ZNMAFBGQNUAGBW-UHFFFAOYSA-N	283.415	4.458	0	40	CIAB	
CCCC[C@@H](CC)OC(=O)c1ccc(Cl)cc1	5553895	MJTZZDPUYLGWPL-CYBMUJFWSA-N	254.757	4.466	0	40	CIAB	
CCOC(=O)/C=C(C)\C=C/[C@@H]1C(C)=CCCC1(C)C	5828166	BQPUJVCOJQFLBQ-GJQKXNQVSA-N	262.393	4.435	0	40	CIAB	
C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1	6604801	SIJWDCKHVSCYOL-AWEZNQCLSA-N	297.398	4.390	0	40	CIAB	
O=C(Nc1ccccc1)N(C1=NCCC1)c1ccc(F)cc1	10165952	JPRYRURWXHCNAE-UHFFFAOYSA-N	297.333	4.057	0	40	CIAB	
Cc1cc(C)cc(C(=O)N[C@H](c2ccccc2)C2CC2)c1	11204056	JRXIVVGHRBLMPA-GOSISDBHSA-N	279.383	4.185	0	40	CIAB	
COc1ccc(C(=O)Nc2c(C)cc(C)cc2C)c(F)c1	13023036	YDSFKXIFPXCDLP-UHFFFAOYSA-N	287.334	4.012	0	40	CIAB	
CC[C@H](Oc1cccc(C)c1)C(=O)Nc1cc(C)cc(C)c1	14022446	AQNHFEYGIFVSGY-SFHVURJKSA-N	297.398	4.408	0	40	CIAB	
CCO[C@H](C/C(C)=C/CO)C1=C(C)CCCC1(C)C	22258245	ATKQIVPLZKEIPK-BMQCOBNYSA-N	266.425	4.247	0	40	CIAB	
CCN(C(=O)CCc1c[nH]c2ccccc12)C1CCCCC1	22358524	XSLMFYJFSLPGJN-UHFFFAOYSA-N	298.430	4.282	0	40	CIAB	
Nc1ccc(Oc2ccc(Cl)cc2)cc1Br	26508273	YRHGWJBRSVXWCM-UHFFFAOYSA-N	298.567	4.477	0	40	CIAB	
CCN(CCCNc1nc2ccccc2o1)c1ccccc1	29393250	GKOTWCMPAGAZEP-UHFFFAOYSA-N	295.386	4.156	0	40	CIAB	
Cc1ccc(NC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1F	35827640	WPDYNKLIBHHFBA-IFUGULHKSA-N	278.371	4.080	0	40	CIAB	
CN(Cc1ccccc1)C(=O)Nc1cccc2c1CCCC2	40098210	RDZYXJZENOGKRG-UHFFFAOYSA-N	294.398	4.229	0	40	CIAB	
Cc1ccc(NCc2n[nH]c(-c3cccc(Cl)c3)n2)cc1	40174493	OUVHKNYGWMHJDG-UHFFFAOYSA-N	298.777	4.046	0	40	CIAB	
C[C@H](NCc1cscn1)c1ccc(Cl)cc1Cl	40420808	CVKXCGIZKAEKQK-QMMMGPOBSA-N	287.215	4.301	0	40	CIAB	
CCc1ccc(NC(=O)[C@@H](C)Oc2ccccc2CC)cc1	44841722	UAMBYWKZHFOBJB-CQSZACIVSA-N	297.398	4.217	0	40	CIAB	
CC(C)N1CCC[C@H]1c1ccc(N(C)c2ccccc2)nc1	72214198	BIXTWOLLPWDXTR-SFHVURJKSA-N	295.430	4.395	0	40	CIAB	
Cc1cccc(NC(=O)[C@@H](C)c2ccccc2)c1C	85423380	OJUWCLKDCBIPRL-AWEZNQCLSA-N	253.345	4.046	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1cccc(F)c1Cl	89064209	XFEFQXHUGUITBP-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
Cc1c(Cl)cccc1C(=O)c1c(F)cc(F)cc1F	95916359	YGRWRNCMJIXCGH-UHFFFAOYSA-N	284.664	4.297	0	40	CIAB	
CC(=O)c1c(O)n(Cc2ccccc2)c2ccc(Cl)cc12	96026267	IAZPWXPCXTUJQD-UHFFFAOYSA-N	299.757	4.251	0	40	CIAB	
C[C@@H]1C[C@H]1C(=O)N[C@H](CCc1ccccc1)c1ccccc1	106861658	WAWDGGPFVFIKCN-ATZDWAIDSA-N	293.410	4.133	0	40	CIAB	
Brc1ccc([C@H]2C[C@@H]2CN2CCCCC2)cc1	114565282	YOAAWXGZILTNEY-UKRRQHHQSA-N	294.236	4.039	0	40	CIAB	
CCCC(CCC)C(=O)c1ccc(OC)cc1OC	165431309	VHCYDLJZHWJFOB-UHFFFAOYSA-N	264.365	4.103	0	40	CIAB	
CC(C)N(C(=O)c1ccc2nc(Cl)sc2c1)C(C)C	225977895	MILXHZZFOLQOCY-UHFFFAOYSA-N	296.823	4.209	0	40	CIAB	
O=C1CC[C@]2(CCCc3ccccc32)N1Cc1ccccc1	642882532	JQAANCUPYNUIIT-FQEVSTJZSA-N	291.394	4.041	0	40	CIAB	
O=c1oc(-c2ccccc2)nc2c(Cl)cc(Cl)cc12	549318	GPYZSINJQBPRSM-UHFFFAOYSA-N	292.121	4.162	0	40	CIAB	
CC[C@H](C)c1ccc(OCc2ccc(C(=O)OC)o2)cc1	549346	QSQDVRJAVQJHSY-LBPRGKRZSA-N	288.343	4.159	0	40	CIAB	
C=C1C[C@@H]2[C@H](CC[C@@]3(C)C(=O)CC[C@H]23)[C@@]2(C)C=CC(=O)C=C12	968376	BFYIZQONLCFLEV-HRYJEPKJSA-N	296.410	4.030	0	40	CIAB	biogenic
CC(C)(C)CC(=O)c1cccc(Br)c1	2514146	LXPVYOBEYLCMQE-UHFFFAOYSA-N	255.155	4.068	0	40	CIAB	
O=C(O)CCCCCC(=O)c1cccc(Cl)c1Cl	2579922	DRIYJOMOWVOTHS-UHFFFAOYSA-N	289.158	4.211	0	40	CIAB	
Cc1ccc(C)c2sc(NC(=O)Cc3ccccc3)nc12	4331474	WTRFTRQWBHGFQF-UHFFFAOYSA-N	296.395	4.094	0	40	CIAB	
COc1ccc2c(c1)C[C@@H](C)[C@H]1[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]21	5085260	HCENAXNEEGIWHG-KDVGAUMMSA-N	298.426	4.366	0	40	CIAB	
Cc1ccc(CSCC(=O)Nc2ccc(C)cc2)cc1	5463962	AGQDLUAGKSQUKL-UHFFFAOYSA-N	285.412	4.175	0	40	CIAB	
O=C(OC[C@@H]1CCCO1)N(c1ccccc1)c1ccccc1	5742315	KRPMHXYCHUUBFW-KRWDZBQOSA-N	297.354	4.140	0	40	CIAB	
CCCOc1ccc(C(=O)Nc2cccc(C)c2C)cc1	5864683	QKJGNXQELKPEOE-UHFFFAOYSA-N	283.371	4.345	0	40	CIAB	
O=C(c1ccccc1)n1c2c(c3ccccc31)CCCC2	5871460	QLFXUMBUVOOKBP-UHFFFAOYSA-N	275.351	4.209	0	40	CIAB	
Cc1ccc(NC(=O)c2cc3ccccc3[nH]2)c(C)c1	7915004	FZMLTHNUUDPFGR-UHFFFAOYSA-N	264.328	4.037	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2ccc3ncsc3c2)c1	9885568	PZTDOTJBXQHIDK-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
O=C(O)c1ccccc1Nc1cccc2ccccc12	16545049	JWEJPODVFPOQPE-UHFFFAOYSA-N	263.296	4.282	0	40	CIAB	
Cc1cc(C)cc(OC(=O)c2cc(-c3cccs3)on2)c1	20896645	OZOBOYLJZSCUTC-UHFFFAOYSA-N	299.351	4.239	0	40	CIAB	
COc1cccc(CNc2cccc(Cl)c2N(C)C)c1	37127079	QREXHVMNHOHJBB-UHFFFAOYSA-N	290.794	4.027	0	40	CIAB	
CCOc1ccc([C@H]2CCCN2C(=O)[C@@H]2CC=CCC2)cc1	52975761	BHRPHDAKRCGKRN-SJLPKXTDSA-N	299.414	4.105	0	40	CIAB	
Cc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)oc1C	54672717	KUJRICLFWIQEAO-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
C[C@@H](Cc1ccccc1)N[C@H](C)CCc1ccccc1	62169707	GDDSUMJFPAHCRT-SJORKVTESA-N	267.416	4.229	0	40	CIAB	
CC[C@H](OC(C)C)c1ccc(Br)cc1	72210021	IXXFWLNBRUILIY-LBPRGKRZSA-N	257.171	4.325	0	40	CIAB	
CC(C)N(c1ncccc1[C@@H]1CCCN1C(C)C)C(C)C	72213016	OZDUASGTJAHWQZ-KRWDZBQOSA-N	289.467	4.250	0	40	CIAB	
Cc1cnccc1[C@@H]1CCCCN1Cc1ccccc1	72219539	WRUUONKMGNALDL-SFHVURJKSA-N	266.388	4.117	0	40	CIAB	
CCCc1ccc(C(=O)c2ccnc3ccccc23)cc1	83315428	GPANXJSLCXSCQM-UHFFFAOYSA-N	275.351	4.418	0	40	CIAB	
FC(F)(F)c1coc2ccc(Br)cc12	95628883	QIIPMJZYFOXQEX-UHFFFAOYSA-N	265.028	4.214	0	40	CIAB	
Cc1ccc(C)c(N(C)Cc2sc(C)nc2C)c1	95961330	NKOFWGNURISUNP-UHFFFAOYSA-N	260.406	4.013	0	40	CIAB	
Cc1cccc2c1cc(C(=O)O)n2Cc1cccc(Cl)c1	585267746	WXWIHSQGBBLAHV-UHFFFAOYSA-N	299.757	4.350	0	40	CIAB	
O=C(NC(Cl)=C(Cl)Cl)Nc1ccc(Cl)cc1	159298	FWSJZQZXKRGOMP-UHFFFAOYSA-N	299.972	4.305	0	40	CIAB	
C[C@@H](NCc1cccc(Br)c1)c1ccccc1	570995	HQHNBGPDEUQEET-GFCCVEGCSA-N	290.204	4.300	0	40	CIAB	
O=C(O)CCCC=C(c1ccccc1)c1ccccc1	3033121	IWZZHDLZLXQLQS-UHFFFAOYSA-N	266.340	4.373	0	40	CIAB	
CCC[C@H](C)NC(=O)c1cccc(Oc2ccccc2)c1	3256569	BQZVQJPPWQAKCX-AWEZNQCLSA-N	283.371	4.397	0	40	CIAB	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	4081965	AEMFNILZOJDQLW-KWWJQKEASA-N	286.415	4.087	0	40	CIAB	biogenic
CC(C)CCNc1ccc(-c2ccc(Cl)cc2)nn1	4968316	JUZAXUHRRKCNHD-UHFFFAOYSA-N	275.783	4.255	0	40	CIAB	
C[C@H]1CCC[C@H](C)N1C(=O)c1c(Cl)cccc1Cl	5529235	GHDFKMRZRKNHQM-UWVGGRQHSA-N	286.202	4.397	0	40	CIAB	
Sc1nnc([C@H](c2ccccc2)C2CCCCC2)o1	5999498	BSIDSCSPWVPLLP-CYBMUJFWSA-N	274.389	4.071	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)C(C)(C)c1ccccc1	7750372	JTGNVJVLBMBVHE-UHFFFAOYSA-N	271.335	4.050	0	40	CIAB	
Cc1cc(C)c2c(O)c(CN3CCC[C@@H](C)C3)c(C)nc2c1	8717419	JUWTVIWGBFWRRQ-GFCCVEGCSA-N	298.430	4.098	0	40	CIAB	
CCCCC[C@@H](C)NC(=O)CCc1c[nH]c2ccccc12	8764690	SOKAVOBKMDJLCR-CQSZACIVSA-N	286.419	4.186	0	40	CIAB	biogenic
CSc1ccccc1NC(=O)Cc1cc(C)ccc1C	10701982	SBHZBOREBUXABV-UHFFFAOYSA-N	285.412	4.207	0	40	CIAB	
Fc1ccc(-c2cc(-c3ccc(F)cc3)[nH]n2)cc1	12396929	GVQYJNATMYMBAT-UHFFFAOYSA-N	256.255	4.022	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](c2ccccc2)c2cccs2)o1	12685573	NPWCKJFLTFTGFS-INIZCTEOSA-N	297.379	4.169	0	40	CIAB	
Oc1ccc(CC[C@H]2CC=C[C@@H](c3ccc(O)cc3)O2)cc1	13384934	WNMSDVNIAXMQRI-MOPGFXCFSA-N	296.366	4.117	0	40	CIAB	biogenic,in-vitro
Fc1ccc(NC(=S)Nc2ccc(Cl)cc2)c(F)c1	13786468	JTZJZMLLBOLIRB-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
Cc1ccc2nc([C@@H](C)Oc3ccccc3C)[nH]c2c1	16903886	CDCBFVSCUFFDDX-CYBMUJFWSA-N	266.344	4.320	0	40	CIAB	
O=C1Nc2ccc(Cl)cc2/C1=C\C=C\c1ccccc1	33779063	PFPWXXSBXPHYOZ-CUJDEGIUSA-N	281.742	4.389	0	40	CIAB	
CN(C)c1ccc(-c2nc(Cl)c3ccccc3n2)cc1	36906709	ZUWQMICNQFRGOU-UHFFFAOYSA-N	283.762	4.016	0	40	CIAB	
CCC(=O)c1cnc(SC2CCCCC2)cc1C	72223834	ULHRYTLOEPURBU-UHFFFAOYSA-N	263.406	4.408	0	40	CIAB	
CC(C)(C)OC(=O)Nc1ccc(Cl)c2cccnc12	83502074	KBBPTCAXWUKYEK-UHFFFAOYSA-N	278.739	4.235	0	40	CIAB	
CCn1c([C@H](C)N[C@H](C)CC(C)C)nc2ccccc21	97032880	CBZUYFSFRXBGGE-KGLIPLIRSA-N	273.424	4.141	0	40	CIAB	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](Sc1ccccc1)C2=O	104814483	BIELMGJZFZYMNU-XNRPHZJLSA-N	260.402	4.173	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1ccc(OC)cc1OC	165423833	QFTDYWCPPKJRPN-LBPRGKRZSA-N	264.365	4.103	0	40	CIAB	
Cc1cccc(NC(=O)c2cc(C)c(C)cc2C)c1	225638307	QSMCPLMENYDDAK-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
C[C@@H]1CC[C@H]2[C@H](O1)c1ccccc1OC21CCCC1	255186923	ABZFKRWMVALHJN-IVMMDQJWSA-N	258.361	4.248	0	40	CIAB	
CC(C)[C@@H]1CC(NCCc2ccccc2)C[C@@H](C(C)C)O1	1547200744	BYCKRXRTVJPGNC-OALUTQOASA-N	289.463	4.047	0	40	CIAB	
Cc1cc(C)c(C(=O)Oc2ccc(C)c(C)c2)c(C)c1	129452	UNMMGJRBLACGRJ-UHFFFAOYSA-N	268.356	4.448	0	40	CIAB	
O=C(Nc1cccc(O)c1)c1ccc(-c2ccccc2)cc1	341275	FZFRVANXJBIUBQ-UHFFFAOYSA-N	289.334	4.312	0	40	CIAB	
Cc1scc(C(=O)c2csc(C)c2C)c1C	480893	XKUBMDZHUGSLPT-UHFFFAOYSA-N	250.388	4.274	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)c1ccc(Cl)cc1	565880	PGDMFVGTVYSLDE-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1ccc(-c2nc(C)nc(-c3ccc(C)cc3)n2)cc1	2034649	UITDPTGYWDSNDK-UHFFFAOYSA-N	275.355	4.131	0	40	CIAB	
CCCCC[C@H](Oc1ccc(Cl)cc1)C(=O)OCC	2036451	OWYQDAJAOPWUSN-AWEZNQCLSA-N	284.783	4.231	0	40	CIAB	
Cc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1	4358034	QCEUCVIUQBRVHG-UHFFFAOYSA-N	293.395	4.139	0	40	CIAB	
CC(=O)c1cccc(NC(=O)Nc2c[nH]c3ccccc23)c1	5299953	LORNKTVRUMQEOM-UHFFFAOYSA-N	293.326	4.015	0	40	CIAB	
CCCCc1ccc(-c2csc(NC(C)=O)n2)cc1	5597411	FZULQNYAZHRCHT-UHFFFAOYSA-N	274.389	4.111	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)c1ccccc1Cl	5617659	VDGLQRWORWTWJF-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc3oc(C)nc3c2)c(C)c1	12996195	WGTGDWWMFUCUKN-UHFFFAOYSA-N	280.327	4.005	0	40	CIAB	
Nc1ccc(OCC2CCCCC2)cc1C(F)(F)F	14630286	SWRRIFMKPSYNOS-UHFFFAOYSA-N	273.298	4.247	0	40	CIAB	
COc1ccc(-c2cc(C(F)F)c3c(C)noc3n2)cc1	20605119	YOWTXHLZHUAERR-UHFFFAOYSA-N	290.269	4.144	0	40	CIAB	
Cc1ccsc1C(=O)Nc1cc(C(C)(C)C)ccc1O	21899230	JKGZHROXRLCVMI-UHFFFAOYSA-N	289.400	4.312	0	40	CIAB	
Cc1cccc([C@H]2CCCN2C(=O)c2ccc(F)cc2)c1	36620426	UNUDBCUEJSWMKH-QGZVFWFLSA-N	283.346	4.111	0	40	CIAB	
CCOc1ccc(C(=O)Cc2ccc(Cl)cc2)cc1	36941877	GHBKJYWFUXFNSZ-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	in-vitro
CC(C)(C)[C@H]1CCC(=O)[C@@H](CC(=O)c2ccccc2)C1	39194488	OPWJLYPXLLWOHU-CABCVRRESA-N	272.388	4.291	0	40	CIAB	
CCN(c1ncc(Br)cc1C)C1CCCCC1	42783642	GSTRNRCUHKNWLY-UHFFFAOYSA-N	297.240	4.312	0	40	CIAB	
Cc1ccc(-c2ccc(Br)cc2N)cc1	72206772	XPGHXCRPBIDLBC-UHFFFAOYSA-N	262.150	4.007	0	40	CIAB	
CNc1cc(C)c([C@@H]2CCCCN2Cc2ccccc2)cn1	72219066	MKWPFDBVPAKCRL-SFHVURJKSA-N	295.430	4.159	0	40	CIAB	
Cc1ccc(C(=O)c2cccc(F)c2)cc1Br	95917052	VJFQJXSCYWOZEU-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
CC[C@H](C(=O)c1cc(OC)cc(OC)c1)c1ccccc1	168606181	YQRGMGRFMSNPLJ-KRWDZBQOSA-N	284.355	4.080	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1C	223251057	JTEPRHYOPVYZAS-HNNXBMFYSA-N	293.410	4.283	0	40	CIAB	
CCCNCc1c(C)n(C(C)C)c2ccc(OC)cc12	223765836	VJKMWIKCCBUHQF-UHFFFAOYSA-N	274.408	4.039	0	40	CIAB	
CC(C)c1ccccc1C(=O)C(Cl)(Cl)Cl	382672579	BCOLCFXIHNGALL-UHFFFAOYSA-N	265.567	4.363	0	40	CIAB	
Cc1c(Cl)cccc1C(=O)CCCCBr	394657062	ZMPYMTQOFXTIAR-UHFFFAOYSA-N	289.600	4.396	0	40	CIAB	
CCCc1sc(NC(C)=O)nc1-c1ccc(C)cc1	408827994	LGGGBOKKABUZSV-UHFFFAOYSA-N	274.389	4.029	0	40	CIAB	
Cc1ccc(Cl)c(Oc2ncnc3ccsc23)c1	514726787	CRIGGQMCSJNRID-UHFFFAOYSA-N	276.748	4.445	0	40	CIAB	
C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(C(C)(C)C)cc1	141625	DEGJIXXNVBERER-CZUORRHYSA-N	273.420	4.293	0	40	CIAB	
O=C(c1c(Cl)cccc1Cl)N1CCc2ccccc21	279231	ZBJWWTXLYDYOBL-UHFFFAOYSA-N	292.165	4.196	0	40	CIAB	
Cc1cc(C)c(NC(=O)[C@H](C)Cc2ccccc2)c(C)c1	295622	NLBJODFZGCFLBL-MRXNPFEDSA-N	281.399	4.429	0	40	CIAB	
CCCC(=O)Nc1ccc(O)c2c1[C@@H]1CCCCC[C@H]21	1634610	LWCHKQVAKNOFOB-NEPJUHHUSA-N	273.376	4.276	0	40	CIAB	
O=C(O)[C@H](Nc1ccc(Cl)cc1)c1ccc(Cl)cc1	2566740	RVDKUYQDRIIADP-CYBMUJFWSA-N	296.153	4.231	0	40	CIAB	
O=C(Cc1cccc(F)c1)c1cccc(Br)c1	2579757	INUNYUXLMSXYTA-UHFFFAOYSA-N	293.135	4.014	0	40	CIAB	
CSc1ncccc1C(=O)Nc1ccc2ccccc2c1	2626284	CXMXTBCFBITMRS-UHFFFAOYSA-N	294.379	4.209	0	40	CIAB	
COc1cc2c(cc1NC(=O)[C@H]1C[C@@H]1C)oc1ccccc12	5700727	ZYYNJGAZHGNRKR-JQWIXIFHSA-N	295.338	4.189	0	40	CIAB	
CCCC(=O)Nc1nc(-c2ccc(CC)cc2)cs1	6039298	FNAIUKGELFYWRU-UHFFFAOYSA-N	274.389	4.111	0	40	CIAB	
O=C(c1cc2cc(Cl)ccc2o1)c1ccccc1F	11163443	YMOSUEXYXWGEOH-UHFFFAOYSA-N	274.678	4.456	0	40	CIAB	
Clc1ccccc1NCc1ccc2[nH]ccc2c1	15424245	DEZCUUDCLQPRPN-UHFFFAOYSA-N	256.736	4.433	0	40	CIAB	
Nc1ccc2oc(-c3cccc(C(F)(F)F)c3)nc2c1	19806482	QAQYBDPSCHPVDQ-UHFFFAOYSA-N	278.233	4.096	0	40	CIAB	
Cc1ccc(-n2nc(C)c(-c3ccccc3)c2N)cc1C	20636403	HHSJLRWFAGVQLT-UHFFFAOYSA-N	277.371	4.047	0	40	CIAB	
C[C@@H]1CCCC[C@H]1NC(=O)CCCc1c[nH]c2ccccc12	21875407	PZPBHZDNVYWHPN-RHSMWYFYSA-N	298.430	4.186	0	40	CIAB	
Cc1cc(C)cc(NC(=S)NCc2ccccc2C)c1	23105723	JCQPSBUYUMMLFH-UHFFFAOYSA-N	284.428	4.098	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](C(=O)N(C)[C@H]2CCc3ccccc32)C1(C)C	30980613	JLPKDUFDHDFBPY-SQNIBIBYSA-N	297.442	4.371	0	40	CIAB	
CCCOc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1	35671886	OLNQQMJHCKRPSU-UHFFFAOYSA-N	298.317	4.332	0	40	CIAB	
O=C(c1ccccc1)c1c[nH]c2cc(Cl)ccc12	37367891	NAHAUDVFNLCAKB-UHFFFAOYSA-N	255.704	4.052	0	40	CIAB	
C[C@H](NCC[C@@H]1CCCO1)c1cccc2ccccc12	38095390	PKHJPJFTROQFMV-HOCLYGCPSA-N	269.388	4.060	0	40	CIAB	
CC[C@@H](C)n1c([C@H](N)CC(C)C)nc2ccccc21	40163863	RHKKHYGEYNKWKP-CHWSQXEVSA-N	259.397	4.053	0	40	CIAB	
Fc1ccccc1-c1nc(C(F)(F)F)ccc1F	47204591	JUJDNNWFYGOIDL-UHFFFAOYSA-N	259.177	4.046	0	40	CIAB	
CCc1ccccc1NC(=O)Cc1cccc(Cl)c1	67790508	ZAFJUHAZXIAQOT-UHFFFAOYSA-N	273.763	4.084	0	40	CIAB	
CCCc1nc(CN2CC[C@H](c3ccccc3)C2)cs1	69894510	YIQRLQSFKQBQNL-HNNXBMFYSA-N	286.444	4.085	0	40	CIAB	
Cn1c(SC2CCCC2)nc2cc(Cl)ccc21	72066592	WGDGBQQMTBQNJM-UHFFFAOYSA-N	266.797	4.261	0	40	CIAB	
Cc1cc(C)cc(-c2csc(Br)n2)c1	95751643	PNKMEZNKEIXNEN-UHFFFAOYSA-N	268.179	4.189	0	40	CIAB	
CCCCCOc1c(F)cc(Br)cc1F	95915416	VCLQIAVYTUSUGY-UHFFFAOYSA-N	279.124	4.296	0	40	CIAB	
COC[C@@H](N[C@@H](C)c1ccc(SC)cc1)c1ccco1	96478941	NWBMATQNYHJGNA-SWLSCSKDSA-N	291.416	4.040	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1Cl	102381105	URMVEZYCLZHSGE-JTNHKYCSSA-N	294.851	4.123	0	40	CIAB	
C[C@H](CNC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1	223385863	LGLXRNKVTFVIPN-BRADTZPFSA-N	299.801	4.273	0	40	CIAB	
Cc1cccc(C)c1C[C@H](Sc1ccccc1)C(=O)O	225032114	NEXMOKPXKCGABP-INIZCTEOSA-N	286.396	4.091	0	40	CIAB	
COc1cc(F)c(C(=O)CCC2CCCC2)cc1F	575361979	XMLUNNPSVBICOM-UHFFFAOYSA-N	268.303	4.127	0	40	CIAB	
O=C(CCc1ccccc1)N1[C@H]2CC[C@H]1CC(=C1CCC1)C2	1776001554	ZXNNGCRUBYATLR-OALUTQOASA-N	295.426	4.253	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H]2CCCc3ccccc32)cc1	89151	JGSQMWULEWGEOU-KRWDZBQOSA-N	296.439	4.359	0	40	CIAB	
Cc1cc(O)c(NC(=O)c2cccc(OC(C)C)c2)cc1C	330844	LKODGIFRQOWHQQ-UHFFFAOYSA-N	299.370	4.049	0	40	CIAB	
Clc1ccc2ncnc(Nc3ccccc3)c2c1	1564991	WWSGQFXMLMGYJK-UHFFFAOYSA-N	255.708	4.027	0	40	CIAB	
CN(Cc1ccccc1)Cc1cccc2ccccc12	1671552	MQWWZHVTFHPPFJ-UHFFFAOYSA-N	261.368	4.472	0	40	CIAB	
CCOC(=O)N(O)c1ccc(/C=C/c2ccccc2)cc1	1703974	BRVVBAZNCCXLPO-CMDGGOBGSA-N	283.327	4.209	0	40	CIAB	
O=C(c1ccccc1CN1CCCCC1)C1CCCCC1	2515537	YGDBWQTXMDPSOM-UHFFFAOYSA-N	285.431	4.436	0	40	CIAB	
CSc1ccc(C(=O)CCc2cccc(F)c2)cc1	2517329	KVGJZTOTMIDYOQ-UHFFFAOYSA-N	274.360	4.363	0	40	CIAB	
Cc1ccccc1-c1cc(-c2ccccc2C)n(C)n1	2733246	HWPMOXBSTHJAPG-UHFFFAOYSA-N	262.356	4.371	0	40	CIAB	
Cc1ccc(CNC(=O)c2ccc(C(C)C)cc2)cc1	3554479	FJNLYPSLTZPMDT-UHFFFAOYSA-N	267.372	4.048	0	40	CIAB	
Cc1ccc(NC(=O)C[C@@H](C)c2ccc(C)cc2)cc1	3846364	LNGVHWRENPWADV-OAHLLOKOSA-N	267.372	4.436	0	40	CIAB	biogenic
Cc1ccc(C)c(NC(=O)C23CC4CC(CC(C4)C2)C3)c1	4817021	IRKCEHULBGNSLY-UHFFFAOYSA-N	283.415	4.458	0	40	CIAB	
CC(C)n1c(CN(C)c2ccccc2)nc2ccccc21	4910980	VQIVCHSUYPYNLB-UHFFFAOYSA-N	279.387	4.254	0	40	CIAB	
C[C@@H](OC(=O)c1c[nH]c2ccccc12)c1ccc(F)cc1	5137346	UEPDXPXCTKQOKM-LLVKDONJSA-N	283.302	4.225	0	40	CIAB	
O=[P@@]1(Oc2ccc(Cl)cc2)NCc2ccccc2N1	5776491	JLRXALNLEDBOPV-LJQANCHMSA-N	294.678	4.042	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1ccc(F)cc1F	7670033	MRQWYMFRPQYDNZ-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
CSc1ccc(CNC2C3CC4CC(C3)CC2C4)cc1	8496842	ZHRZGUPXAUYFQC-UHFFFAOYSA-N	287.472	4.323	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2ccccc2C)cc1	10367754	KUMVZEUJVKKQDG-UHFFFAOYSA-N	267.372	4.129	0	40	CIAB	
Cc1cc(SCc2c(F)cccc2Cl)nc(C)n1	12016913	LWAQMAIMBWBAAT-UHFFFAOYSA-N	282.771	4.178	0	40	CIAB	
Cc1ccc([C@H](C)NC(=S)Nc2ccccc2)cc1C	13930823	VWLUIPVXTRFZDZ-AWEZNQCLSA-N	284.428	4.351	0	40	CIAB	
CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1cc(C)ccc1C	14013312	LMNUDAQGWXTLIH-SFHVURJKSA-N	297.398	4.408	0	40	CIAB	
Nc1nc(Br)c2ccccc2c1-c1ccccc1	20384843	LARMTFYJMWKZRI-UHFFFAOYSA-N	299.171	4.247	0	40	CIAB	
Fc1ccc(-c2ccc(CNCCc3ccccc3)o2)cc1	22076491	KQUQLBCCZCZQAZ-UHFFFAOYSA-N	295.357	4.418	0	40	CIAB	
Clc1ccc(CSc2nncs2)c2ncccc12	31650554	HVRBPIWBVHVRBN-UHFFFAOYSA-N	293.804	4.032	0	40	CIAB	
C[C@H](NC(=O)C[C@H]1C=CCC1)c1ccc(C(F)(F)F)cc1	40071854	MLCRPHGCSNYWFK-RYUDHWBXSA-N	297.320	4.239	0	40	CIAB	
CN(c1ccccc1)c1ccccc1NC(=O)c1ccoc1	40114536	JXOZYIRSRXNARW-UHFFFAOYSA-N	292.338	4.300	0	40	CIAB	
CSc1ccc(NC(=O)N[C@H]2CCC[C@@H](C)C2)cc1	48341659	BMXDSPLCEHVSFN-YPMHNXCESA-N	278.421	4.109	0	40	CIAB	
O=C(Cc1c(Cl)cccc1Cl)c1ccco1	54445677	LGLPQZHDJQETKO-UHFFFAOYSA-N	255.100	4.012	0	40	CIAB	in-vitro
Cc1ccc(C[S@](=O)Cc2cc(C)ccc2C)cc1	58168126	JTJUEDYPGKEBOF-LJQANCHMSA-N	272.413	4.061	0	40	CIAB	
CC1=C(C)[C@]2(C)c3ccccc3[C@]1(C)C(=O)C2(C)C	100814851	WHGBOLHKIDWTBX-QZTJIDSGSA-N	254.373	4.161	0	40	CIAB	
CCCCC(=O)c1ccc(Br)c(Cl)c1	167950713	NLJHDIZCZIESKE-UHFFFAOYSA-N	275.573	4.475	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@@H](C)c2ccccc2C)cc1C	224906380	JPSYOWGLKGAOHR-KRWDZBQOSA-N	295.426	4.422	0	40	CIAB	
CCNc1ccc2nc(-c3ccc(F)cc3)oc2c1	226284310	UUORJWSWEINQGZ-UHFFFAOYSA-N	256.280	4.066	0	40	CIAB	
CCc1ccc(/C=C/C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1	245239720	ACRRDIXUKNFNQM-DAKHMAKMSA-N	297.442	4.203	0	40	CIAB	
O=C(Nc1nc2ccc3ccccc3c2s1)c1ccco1	184184	RBOPERXOGJRRID-UHFFFAOYSA-N	294.335	4.295	0	40	CIAB	
C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1	235476	SWJAFDVZDOXLGW-JTQLQIEISA-N	294.181	4.484	0	40	CIAB	
CCCCc1ccc(-c2ncc(CCC)cn2)cc1	2569876	OJTZWJNIJQJOEW-UHFFFAOYSA-N	254.377	4.439	0	40	CIAB	
CCOC(=O)c1oc2cc(-c3ccccc3)cc(O)c2c1C	2941075	YQBPYHIPLGYMAD-UHFFFAOYSA-N	296.322	4.291	0	40	CIAB	
Cc1ccc(-c2nc(=S)c3ccccc3n2C)cc1	3850873	HSCIGDRAOJJTRO-UHFFFAOYSA-N	266.369	4.278	0	40	CIAB	biogenic
OCc1ccccc1C(c1ccccc1)c1ccccc1	4722993	DPRRPKOYCAUSRR-UHFFFAOYSA-N	274.363	4.359	0	40	CIAB	
CCn1c(C)cs/c1=N\c1cccc(C(F)(F)F)c1	5123981	QMWFBXQFVJALLB-ATVHPVEESA-N	286.322	4.129	0	40	CIAB	
COc1ccc(OC)c(-c2csc(-c3ccccc3)n2)c1	7643175	XFFUEHCHTAADEV-UHFFFAOYSA-N	297.379	4.494	0	40	CIAB	
CC(C)(C)c1ccc(C(=S)NCc2ccccc2)cc1	9188069	XJAQRYGUPMBEFN-UHFFFAOYSA-N	283.440	4.449	0	40	CIAB	
Cc1cccc(-c2nnc([C@H](C)Nc3ccccc3)o2)c1	9602992	PFYZXTNKEKMYKX-ZDUSSCGKSA-N	279.343	4.218	0	40	CIAB	
c1ccc2nc(CSc3nc4ncccc4o3)ccc2c1	12360344	XGGIISUWTIGYPV-UHFFFAOYSA-N	293.351	4.063	0	40	CIAB	
CCc1ccc(Cl)c(CC)c1NC(=O)[C@@H]1C[C@@H]1C	14116662	RUYUDTSHIPSECC-JOYOIKCWSA-N	265.784	4.059	0	40	CIAB	
Cc1ccc(/C=C/C(=O)N[C@H]2CCCc3ccccc32)cc1	20455266	ZFRWZYHFUFWKIC-KQDNUWKFSA-N	291.394	4.202	0	40	CIAB	
COc1ccc2cc(CN[C@H](C)c3ccccn3)ccc2c1	25359080	WAGVZZVISWVWIM-CQSZACIVSA-N	292.382	4.094	0	40	CIAB	
Cc1nc2cc(NC(=O)Nc3ccccc3)ccc2s1	41594700	YWOJCKZWURMIEN-UHFFFAOYSA-N	283.356	4.249	0	40	CIAB	
O=Cc1cc(F)ccc1Sc1ccc(Cl)cc1	52507933	HVKFOFPSBQPRRF-UHFFFAOYSA-N	266.724	4.443	0	40	CIAB	
CCCCS[C@H](C)C(=O)N[C@H](C)CCc1ccccc1	71877656	OYGOTMJVUWYJHZ-HUUCEWRRSA-N	293.476	4.046	0	40	CIAB	
CC(C)(C)SCCCC(=O)N1CCC[C@@H]1c1ccco1	95436007	LYAAWLPXGBSHGP-CYBMUJFWSA-N	295.448	4.255	0	40	CIAB	
COc1cccc([C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1O	100059776	YPUMYHHWYPOEPH-BTJLNZGRSA-N	260.377	4.331	0	40	CIAB	biogenic
Cc1ccccc1Oc1cccc([C@@H]2CCC(=O)CC2=O)c1	100936020	ZOJJPUXCZRUWGV-KRWDZBQOSA-N	294.350	4.193	0	40	CIAB	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)C(Cl)(Cl)Cl)C2	104378142	KSQQFBJPRBWXHX-SOCHQFKDSA-N	299.625	4.115	0	40	CIAB	
Clc1cccc(-c2cc(-c3cccnc3)on2)c1	216699030	QROAZOZKXDBMOW-UHFFFAOYSA-N	256.692	4.057	0	40	CIAB	
CCCNCc1c(C)n(CC)c2ccc(OC(C)C)cc12	223766574	PHRLLZMCTBAIBE-UHFFFAOYSA-N	288.435	4.256	0	40	CIAB	
Oc1cc(C(F)(F)F)c(Cl)cc1C(F)(F)F	396057856	MYUWEGBERGWLTJ-UHFFFAOYSA-N	264.552	4.083	0	40	CIAB	
C[C@H]1C[C@@H](c2ccccc2)CN1c1ncnc2ccsc12	522405921	MHADNNGKSBFBQU-GXTWGEPZSA-N	295.411	4.074	0	40	CIAB	
CC(C)COc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1	574883	QLDFGPLICMQFCL-GZTJUZNOSA-N	293.366	4.214	0	40	CIAB	
COc1ccc2oc(C(=O)c3ccc(F)cc3)c(C)c2c1	1382349	QUJWDMVNGZYURS-UHFFFAOYSA-N	284.286	4.120	0	40	CIAB	
CCOP(=O)(OCC)/C(F)=C/c1ccccc1	1648117	VUAMDAUEABLOIX-ZRDIBKRKSA-N	258.229	4.221	0	40	CIAB	
CC1CCN([C@@H](c2ccccc2)[C@@H](O)c2ccccc2)CC1	1666024	CKMLQILTWMWZQS-PMACEKPBSA-N	295.426	4.193	0	40	CIAB	
O=C(Nc1ccc([C@@H]2CC2(Cl)Cl)cc1)c1ccco1	4703795	OAXVEIJGOLQBKX-NSHDSACASA-N	296.153	4.193	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)CCCC2	5403738	YRBJCQDDNDNQDG-UHFFFAOYSA-N	285.774	4.471	0	40	CIAB	
CC(=O)O[C@H](C)[C@H](C)C[C@H]1[C@@H](C)CCCC1(C)C	6037505	URFHDVSDYWQMJU-JLNYLFASSA-N	254.414	4.427	0	40	CIAB	
CCc1ccc(CCC(=O)N[C@H](C)c2ccccc2)cc1	10335494	QLGLTZOYMWSZOR-OAHLLOKOSA-N	281.399	4.059	0	40	CIAB	
CCc1cccc(NC(=O)[C@@H]2Cc3ccc(C)cc3S2)c1	11468011	RWKIKQLQUOVVQP-KRWDZBQOSA-N	297.423	4.213	0	40	CIAB	
CCCC(=O)Nc1cccc(Oc2ccccc2)c1	12567166	ONBLYDPDPIVWTN-UHFFFAOYSA-N	255.317	4.218	0	40	CIAB	
COc1ccc(NC(=O)/C=C/c2ccc([C@H]3C[C@@H]3C)o2)cc1	12807413	IWTRYLXICOVLSB-LLWQGOSWSA-N	297.354	4.064	0	40	CIAB	
CCc1ccc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)cc1	13710305	SKPRKYPONXGPGR-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
Cc1cc(F)ccc1NC(=S)Nc1ccc(F)cc1F	13937304	JIHGOOQRFLBFIV-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
Cc1cccc2cc(C=O)c(Oc3ccc(F)cc3)nc12	32826037	UDHUSTMTQWRCFD-UHFFFAOYSA-N	281.286	4.287	0	40	CIAB	
CCc1ccc(OCc2nc3cc(Cl)ccc3[nH]2)cc1	33327186	PCQKESFDUPWQRY-UHFFFAOYSA-N	286.762	4.358	0	40	CIAB	
COc1ccccc1C(=O)c1ccc(Cl)c(Cl)c1	36961772	BWJBXMVJFFDJLW-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
CC(C)CSc1nnc(COc2ccc(Cl)cc2)o1	40159158	KXIJHPMAALOWCP-UHFFFAOYSA-N	298.795	4.050	0	40	CIAB	
CCCCOc1cccc(N[C@@H]2OC(=O)c3ccccc32)c1	40476873	SDJNGKYRGWLKPQ-QGZVFWFLSA-N	297.354	4.147	0	40	CIAB	
CC(C)c1ccccc1NC(=O)N[C@H](C)c1ccncc1	40525708	FADMDMVHKATKBA-CYBMUJFWSA-N	283.375	4.088	0	40	CIAB	
CCCCNCc1cc(Cl)ccc1OC(C)C	40730302	YFTMPMYSNXRMLA-UHFFFAOYSA-N	255.789	4.017	0	40	CIAB	
C=Cc1cc2c(cc1O)CC[C@@H]1[C@@H]3CC[C@H](O)[C@]3(C)CC[C@@H]21	61887131	BFKMKTXWLSOMEF-YOJMASELSA-N	298.426	4.252	0	40	CIAB	
CC(C)Oc1ccc(Cl)cc1CNC(=O)OC(C)(C)C	72209109	FFQASSKQBTYGFY-UHFFFAOYSA-N	299.798	4.152	0	40	CIAB	
Cc1cccc(CC(=O)N2CCC(c3ccsc3)CC2)c1	77103630	MVFNUICWQHAGNF-UHFFFAOYSA-N	299.439	4.005	0	40	CIAB	
C[C@@H](Sc1cccc[n+]1[O-])c1ccc(C(F)(F)F)cc1	78480785	GXNVYIKEJIKMDN-SNVBAGLBSA-N	299.317	4.192	0	40	CIAB	
O=C(c1cccc(-c2cccc(F)c2)c1)C(F)(F)F	95728897	UNUFACSRILSZTH-UHFFFAOYSA-N	268.209	4.238	0	40	CIAB	
COc1cccc(F)c1C(=O)c1ccc(Cl)c(C)c1	95916502	CUEUHWNTWLSPFB-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CCCC[C@@]43C)[C@@H]1CCC2=O	118933769	MRLQMGQWOJFNSQ-JOFNPIDHSA-N	288.431	4.167	0	40	CIAB	
Cc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C	199832316	DKQYJBLRSCHYTN-UHFFFAOYSA-N	275.270	4.361	0	40	CIAB	
Cc1ccnc(Nc2cc(Cl)ccc2Cl)c1	228950541	PVSKMZOJODDNDF-UHFFFAOYSA-N	253.132	4.440	0	40	CIAB	
CC(C)(C)OC(=O)Nc1cccc(-c2ccncc2)c1	307216133	SYJRICYVCYDHPH-UHFFFAOYSA-N	270.332	4.096	0	40	CIAB	
COc1cccc(-c2ccccc2C[C@@H]2CCCCN2)c1	1535184699	SNKXAAHVCWOLPT-KRWDZBQOSA-N	281.399	4.047	0	40	CIAB	
Cc1cccc2c(OCc3ccccc3)cc(C(=O)O)cc12	1857793204	JCRPWONFCIOOTF-UHFFFAOYSA-N	292.334	4.425	0	40	CIAB	
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(F)cc1	339703	OJZOXMKTAHNABR-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
C=C1c2ccccc2NC(=O)N1c1ccc(Cl)cc1	533685	CPYJFYRRGFORKA-UHFFFAOYSA-N	270.719	4.363	0	40	CIAB	
Cc1ccc2nc(-[n+]3cc4ccccc4cc3C)ccc2c1	1673076	YJCPCVVKLAUWHS-UHFFFAOYSA-N	285.370	4.282	0	40	CIAB	
C[P@@](=O)(Nc1ccccc1F)Oc1ccccc1	3177039	GWFQQRILEFWHLT-SFHVURJKSA-N	265.224	4.140	0	40	CIAB	
Fc1ccc(/C=C/c2nnc(-c3ccccc3)o2)cc1	4657200	ZFOXOACDULQWMY-DHZHZOJOSA-N	266.275	4.046	0	40	CIAB	
O=[S@](Nc1ccccc1)c1ccc(Cl)c(Cl)c1	6575453	ODBDGBFYDLCYTA-QGZVFWFLSA-N	286.183	4.128	0	40	CIAB	
Cc1nnc2c(SC3CCCCC3)nc3ccccc3n12	6786270	IFCMTQCHWSGTTO-UHFFFAOYSA-N	298.415	4.011	0	40	CIAB	
O=C(Nc1ccccc1-c1ccccc1)c1ccoc1	9336350	YQORHZGXAIDVJQ-UHFFFAOYSA-N	263.296	4.199	0	40	CIAB	
CC(C)c1cccc(NC(=O)Cc2cccc(F)c2)c1	12923217	KWVMXOTYGPMWAV-UHFFFAOYSA-N	271.335	4.130	0	40	CIAB	
CC(C)(CCN[C@H]1CCOC(C)(C)C1)Cc1ccccc1	32124091	CIGPKBJGMUCIPM-KRWDZBQOSA-N	289.463	4.193	0	40	CIAB	biogenic
CCc1cccc(CC)c1NC(=O)c1cccc(COC)c1	32738594	MEZOSYGZEAGFAK-UHFFFAOYSA-N	297.398	4.210	0	40	CIAB	
O=[N+]([O-])/C=C/c1c(-c2ccccc2)[nH]c2ccccc12	34074150	FXYZNOOUQJHRCH-ZHACJKMWSA-N	264.284	4.082	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)Nc2ccc(F)cc2Cl)o1	40097501	ZTVSQEHCHCEABB-SECBINFHSA-N	296.729	4.263	0	40	CIAB	
Cc1cc(Br)cnc1Nc1ccc(F)cc1	42784049	SYNSPMODSIZJDZ-UHFFFAOYSA-N	281.128	4.035	0	40	CIAB	
O=C(c1ccsc1)c1cc(Cl)cc(Cl)c1	43210313	WJSFZIVYMKSMDI-UHFFFAOYSA-N	257.141	4.286	0	40	CIAB	
CCC[C@H](C)NC(=O)Nc1ccccc1SC(F)F	43552790	KUTYMHGMBXFBAI-VIFPVBQESA-N	288.363	4.311	0	40	CIAB	
O=C(CCSCCCc1ccccc1)Nc1ccccc1	65626342	VQXOSCQLDYNUPL-UHFFFAOYSA-N	299.439	4.381	0	40	CIAB	
O=C(O)c1cc2scc(Cl)c2n1Cc1ccccc1	72226027	AGTMYPIEJAWPKK-UHFFFAOYSA-N	291.759	4.103	0	40	CIAB	
Cc1ncc(CN2[C@@H](C)c3ccc(F)cc3C[C@H]2C)s1	95455778	FQPFZENFXVNETH-MNOVXSKESA-N	290.407	4.098	0	40	CIAB	
Cc1ccc(C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)cc1	100984500	ZZOBWZDWULNDRG-MAUKXSAKSA-N	271.404	4.036	0	40	CIAB	
CCOc1ccc(-c2nc3ccc(N)cc3o2)cc1Cl	216730486	VFJLWNUVBWHLTO-UHFFFAOYSA-N	288.734	4.129	0	40	CIAB	
CC(C)CN[C@H](C)c1ccccc1OC1CCCC1	225159340	DSMSHQUUTMACJA-CQSZACIVSA-N	261.409	4.315	0	40	CIAB	
Cc1ccc([C@@H](O)c2c(C)ccc3ccccc23)cc1N	226294519	OOPFKAIXVJIFNL-LJQANCHMSA-N	277.367	4.121	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(Cl)cc2N)c(Cl)c1	226347174	XYSNODFWBRQAAZ-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
NCC1(c2cc(Cl)cc(C(F)(F)F)c2)CCCC1	259382378	IADFVLGYUZIHFA-UHFFFAOYSA-N	277.717	4.129	0	40	CIAB	
CCCCN1c2cc(OC)c(C=O)cc2[C@H](C)CC1(C)C	260624909	WLNQUIQNLHFEEU-CYBMUJFWSA-N	289.419	4.400	0	40	CIAB	
C[C@@H]1C(=O)SC2(CCCCC2)N1c1ccc(Cl)cc1	2331101	JWHPGEVTUPPCTP-LLVKDONJSA-N	295.835	4.469	0	40	CIAB	
Cc1ccc2c(CC(=O)Nc3cc(F)ccc3C)coc2c1	2618120	NXQFGFDPPSTTQN-UHFFFAOYSA-N	297.329	4.370	0	40	CIAB	
Cc1ccc(-c2cc(N)nc(-c3ccccc3)c2)cc1	2649921	UIAVCXVKCYWZQK-UHFFFAOYSA-N	260.340	4.306	0	40	CIAB	
N[C@H](Cc1ccccc1)c1ccc2cccc3c2c1CC3	6575247	GMCGQHHOFOMUIL-LJQANCHMSA-N	273.379	4.181	0	40	CIAB	
CCc1ccccc1NC(=O)C(C)(C)c1ccccc1	7724197	BLOFKQBZJPUNFI-UHFFFAOYSA-N	267.372	4.165	0	40	CIAB	
C[C@@H](NC(=S)Nc1cccc(Cl)c1)c1ccccc1	13786866	DFHFHLZUFCXLDG-LLVKDONJSA-N	290.819	4.388	0	40	CIAB	
CCCC[C@@H](CC)COC(=O)/C=C\c1ccc(OC)cc1	17285869	YBGZDTIWKVFICR-VSKPTYQZSA-N	290.403	4.468	0	40	CIAB	fda
COc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1Cl	18051956	IAKOVRIRKLEDQD-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
CC(C)Oc1ccccc1C(=O)Nc1ccccc1Cl	20289642	ZRRHMUFKCDSZRX-UHFFFAOYSA-N	289.762	4.380	0	40	CIAB	
C[C@@H](NC(=O)Nc1ccccc1Cl)c1ccc(F)cc1	20538109	HMZJKQNXLGVCTI-SNVBAGLBSA-N	292.741	4.362	0	40	CIAB	
O=C(OCc1nc(-c2ccccc2)cs1)C1CCCC1	36393550	UBEFVHPOQDDXJN-UHFFFAOYSA-N	287.384	4.044	0	40	CIAB	
Cc1ccccc1C[S@](=O)Cc1ccc(F)cc1Cl	58168084	HZMJNRBFJHEVRF-LJQANCHMSA-N	296.794	4.236	0	40	CIAB	
Cc1nc(S[C@@H](C)c2nc3ccccc3o2)oc1C	95993767	MFKNSHBMAPWSHJ-JTQLQIEISA-N	274.345	4.286	0	40	CIAB	
CCc1cccc(C)c1NC(=O)[C@H](C)c1ccccc1	96319173	XNJJBUXUVWIYCC-CQSZACIVSA-N	267.372	4.300	0	40	CIAB	
O=C(Oc1ccccc1)C1[C@@H]2CCC[C@@H]1C2c1ccccc1	100070273	ISDQMZMQSOAYDD-YYZRRKBYSA-N	292.378	4.422	0	40	CIAB	
CCCC(CCC)C(=O)c1ccc(OC)c(OC)c1	145828957	UBQCEBNHWKWVOC-UHFFFAOYSA-N	264.365	4.103	0	40	CIAB	
COc1cccc(-c2nc3cc(Cl)ccc3o2)c1OC	216869725	YNIIKIUDQGRYHR-UHFFFAOYSA-N	289.718	4.165	0	40	CIAB	
S=C(Nc1ccccc1)NC1(c2ccco2)CCCC1	225840375	RQJHOZZEKACVKU-UHFFFAOYSA-N	286.400	4.036	0	40	CIAB	
CCc1ccc(NC(=S)NC2(CC)CCCC2)cc1	225850392	NHHWNEWPYUCACO-UHFFFAOYSA-N	276.449	4.258	0	40	CIAB	
CC1(C)CC(=O)c2cnn(-c3ccc(C(C)(C)C)cc3)c2C1	1775977055	FVXFAALMTKMRMK-UHFFFAOYSA-N	296.414	4.325	0	40	CIAB	
C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@H]1CCC2=O	173985	RAJWOBJTTGJROA-BBBXCHDXSA-N	288.431	4.167	0	40	CIAB	
CCOc1ccccc1C(=O)Nc1c(C)cc(C)cc1C	311878	UTQNDIYQQUVCTN-UHFFFAOYSA-N	283.371	4.263	0	40	CIAB	
CC(=O)N(CC[C@H](c1ccco1)C(C)C)Cc1ccccc1	2095088	QJKUOZKZLNWBHX-SFHVURJKSA-N	299.414	4.458	0	40	CIAB	biogenic
Cc1ccc(C)c([C@@H](C)NC(=O)c2cc(C)oc2C)c1	2769851	LEXQDXGTCOHXNP-CYBMUJFWSA-N	271.360	4.004	0	40	CIAB	
c1ccc2c(c1)CCC[C@@H]2Nc1ncnc2sccc12	3283696	ZQUSFVDRSQVKFE-AWEZNQCLSA-N	281.384	4.181	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1	3402691	IURVPANQDZTYCD-LLVKDONJSA-N	293.288	4.196	0	40	CIAB	
COc1ccc2nc(SCc3ccc(C)cc3)[nH]c2c1	4406286	HRUYBRGMRSNLNW-UHFFFAOYSA-N	284.384	4.172	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(-n3cccc3)cc2)cc1	5855448	WTKHQYIIIZHGQS-UHFFFAOYSA-N	276.339	4.038	0	40	CIAB	
C[C@@H](NC(=O)CCSCc1ccccc1)c1ccccc1	7685618	LEJWXJOXVLDUNG-OAHLLOKOSA-N	299.439	4.187	0	40	CIAB	
Cc1ccc(CNC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1	8372508	HZIYIMPVGFVLHO-OAHLLOKOSA-N	299.439	4.100	0	40	CIAB	
Cc1ccc2c(NC(=O)c3ccc(Cl)cc3)cccc2n1	9226496	UDUHAWCXZGSZHQ-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
O=C(/C=C/c1ccccc1Cl)N[C@H]1CCc2ccccc21	10960304	HODXYJPJEDLVAA-JICACKBISA-N	297.785	4.157	0	40	CIAB	
CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1cc(C)ccc1C	14022456	XNSBZCUGBXIWPS-GOSISDBHSA-N	297.398	4.408	0	40	CIAB	
COc1cc(C(=O)Nc2cccc3ccccc23)ccc1C	14109661	NKDKEAMJSIHQOL-UHFFFAOYSA-N	291.350	4.409	0	40	CIAB	
O=C(CCSc1ccccc1F)Nc1ccccc1F	15630961	HZLZYWLANPPKFH-UHFFFAOYSA-N	293.338	4.086	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c(O)c1	15922875	CFGICIROCZIELL-UHFFFAOYSA-N	294.354	4.051	0	40	CIAB	
CN(C(=S)Nc1ccc(Cl)cc1)c1ccccc1	16211758	ZKAXLAHCAMCGKJ-UHFFFAOYSA-N	276.792	4.173	0	40	CIAB	
Cc1ccc([C@H](Cc2c[nH]cn2)c2ccccc2)cc1C	33898994	QXFWDEBLEBQVFW-LJQANCHMSA-N	276.383	4.401	0	40	CIAB	in-vitro
CSC(=S)Nc1cc(Cl)ccc1Cl	36644052	JRFMCVOZKASNAI-UHFFFAOYSA-N	252.191	4.053	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)N1CC[C@H]2CCCC[C@H]2C1	40103552	HFRPPRRJPPEQBO-KGLIPLIRSA-N	290.382	4.178	0	40	CIAB	
CCNC(=O)Nc1ccc(Oc2cccc(Cl)c2)cc1	61787794	VMABDLJQOLZTCE-UHFFFAOYSA-N	290.750	4.274	0	40	CIAB	
CC(C)CNc1ncccc1[C@@H]1CCCCN1C(C)C	72213274	HFNFZODUZLVOJX-INIZCTEOSA-N	275.440	4.085	0	40	CIAB	
CC(C)Sc1ncccc1[C@@H]1CCCN1C(C)C	72217541	ITLOSWPSFIAXBT-AWEZNQCLSA-N	264.438	4.127	0	40	CIAB	
FC(F)(F)CCc1ccccc1NCc1cccnc1	89813891	MCRRDSQSPAIWEP-UHFFFAOYSA-N	280.293	4.189	0	40	CIAB	
Cc1ccc(F)cc1C(=O)c1c(F)cccc1Cl	95917026	RKMUZIBBTJEOGZ-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CC(=O)c1cccc(NC(=O)CCc2ccc(C)c(C)c2)c1	96621751	UMBBHIDSJXJUGZ-UHFFFAOYSA-N	295.382	4.077	0	40	CIAB	
Cc1ccc(S[C@@H]2C(=O)[C@]3(C)CC[C@@H]2C3(C)C)cc1	104052383	CMLBTJJHSMPVLN-ZQIUZPCESA-N	274.429	4.481	0	40	CIAB	
CSCCC(=O)c1cc(Cl)cc(F)c1Cl	308794070	FXQRWPRIRWENLD-UHFFFAOYSA-N	267.152	4.068	0	40	CIAB	
c1coc(C(CNc2nc3ccccc3o2)c2ccco2)c1	1775970487	OHEVRMHMYVAXDP-UHFFFAOYSA-N	294.310	4.258	0	40	CIAB	
Clc1ccc(N2CC3(CC(c4ccccc4)C3)C2)nc1	1889133916	RNEUEIKGXWHEBM-UHFFFAOYSA-N	284.790	4.119	0	40	CIAB	
Cc1cc(C)c2c(N)c(-c3nc4ccccc4[nH]3)sc2n1	139562	LQRQQOBBDZBTMV-UHFFFAOYSA-N	294.383	4.039	0	40	CIAB	
O=C(O)Cc1ccccc1Sc1ccccc1Cl	347447	QDVVWVRHZODPIZ-UHFFFAOYSA-N	278.760	4.118	0	40	CIAB	
Cc1cccc(C(=O)Oc2cccc3ccccc23)c1	362121	NYTMVNFKETUKOZ-UHFFFAOYSA-N	262.308	4.367	0	40	CIAB	
O=C(CCc1ccccc1)Nc1cccc2ccccc12	362511	SZEGNPOPSJJBNG-UHFFFAOYSA-N	275.351	4.411	0	40	CIAB	
Fc1ccc(-n2ncc3c2-c2ccccc2CCC3)cc1	1699175	SMVOTVNYPZVWBQ-UHFFFAOYSA-N	278.330	4.167	0	40	CIAB	
CCC(C)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1	1699283	KKBHVPNWMXTNBL-UHFFFAOYSA-N	270.372	4.431	0	40	CIAB	
O=C(O)c1ccccc1-n1c2ccccc2c2ccccc21	1706126	ADKWBMCELSRNFK-UHFFFAOYSA-N	287.318	4.482	0	40	CIAB	
O=C(c1ccc(F)cc1)c1ccc(CN2CCCCC2)cc1	2514509	MJEJDMXSEARIPP-UHFFFAOYSA-N	297.373	4.043	0	40	CIAB	
CC(C)/C=C/c1nc2c(Cl)cc(Cl)cc2c(=O)o1	2543534	FFNHLRNKJLIACW-ONEGZZNKSA-N	284.142	4.164	0	40	CIAB	
CC(C)(C)NC(=O)c1sc2cc(F)ccc2c1Cl	3286170	DTBWHXPJVVHQGX-UHFFFAOYSA-N	285.771	4.222	0	40	CIAB	
C[C@@]12CCC(=O)[C@]1(C)CCc1c2ccc2cc(O)ccc12	3844060	NCFNXKVMYSAZRT-OALUTQOASA-N	280.367	4.119	0	40	CIAB	biogenic
CCCC[C@@H](CC)C(=O)NCc1ccccc1Cl	6757021	QTGBPVAXYDBWDZ-GFCCVEGCSA-N	267.800	4.173	0	40	CIAB	
Cc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1F	6879142	AKTDBUZNQBCRSX-UHFFFAOYSA-N	296.345	4.187	0	40	CIAB	
Cc1ccc(-c2cc(NC(=O)c3ccccc3C)on2)cc1	8915200	MNPCXEXHVXEGLS-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=S)Nc2ccccc2)cc1C	13930822	VWLUIPVXTRFZDZ-CQSZACIVSA-N	284.428	4.351	0	40	CIAB	
O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12	18230030	FQCPPVRJPILDIK-UHFFFAOYSA-N	277.283	4.420	0	40	CIAB	
CC(C)c1ccc(CN[C@H](C)[C@H](O)c2ccccc2)cc1	22076454	GEAMTARHPCKIDL-BEFAXECRSA-N	283.415	4.022	0	40	CIAB	
COc1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1F	35424026	JVRBOZFBQHZZMG-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
Cc1ccc(-c2onc(C)c2C(=O)Nc2ccccc2)cc1	35671974	FKLWWBWXZQFQAA-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
CCCCc1ccc(NC(=O)c2cccc(N)c2C)cc1	37287145	MRDSHGQIDDYZEE-UHFFFAOYSA-N	282.387	4.172	0	40	CIAB	
CN(C(=O)c1cc2ccccc2c(Cl)n1)c1ccccc1	37370953	PUEYDFSBWDSPCX-UHFFFAOYSA-N	296.757	4.165	0	40	CIAB	
CCC(C)(C)c1ccc(OCC2CCNCC2)c(Cl)c1	42775304	YIVVNVWFWATFTR-UHFFFAOYSA-N	295.854	4.406	0	40	CIAB	
COc1ccc(-c2csc(-c3ccccc3O)n2)cc1	48785619	GTEOZRMZDBYXTI-UHFFFAOYSA-N	283.352	4.191	0	40	CIAB	
Cc1ccc(C[S@@](=O)Cc2cccc(Cl)c2)cc1	58282152	HLKNVBHMEOBQJR-SFHVURJKSA-N	278.804	4.097	0	40	CIAB	
O=c1cc(C(F)(F)Cl)oc2c(Cl)cc(Cl)cc12	68591459	MCPIZRLPFQEXSJ-UHFFFAOYSA-N	299.487	4.388	0	40	CIAB	
Cc1cc(C(=O)c2cc(F)c(F)cc2F)ccc1Cl	95916527	LOWXQAOINVPFSP-UHFFFAOYSA-N	284.664	4.297	0	40	CIAB	
Cc1ccc([C@H](C)NCc2csc(-c3ccoc3)n2)o1	97374084	VWLVRNSOOHOIGV-NSHDSACASA-N	288.372	4.155	0	40	CIAB	
Oc1cccc(O)c1/N=N/c1ccc(Br)cc1	110341795	AVDPGHUBDITSHE-CCEZHUSRSA-N	293.120	4.276	0	40	CIAB	
COc1cc(Cl)c2[nH]c(-c3cccc(C)c3)nc2c1	216912648	WRBWQWGMHJPLHT-UHFFFAOYSA-N	272.735	4.200	0	40	CIAB	
CCc1ccc(CC(=O)Nc2cccc(SC)c2)cc1	223353344	ZLTPFFWKDSIRGZ-UHFFFAOYSA-N	285.412	4.152	0	40	CIAB	
CC(C)C[C@H](NC(=S)Nc1ccncc1)c1ccccc1	225496298	BSSOQSHITWGVPD-INIZCTEOSA-N	299.443	4.155	0	40	CIAB	
Cc1ccc(-c2cn3cc(Br)ccc3n2)cc1	1291506	OPMUYIDHWOOLTK-UHFFFAOYSA-N	287.160	4.072	0	40	CIAB	
O=C(CSc1ccc(F)cc1)Nc1ccccc1Cl	1400549	SFBZIEVIHKMVKP-UHFFFAOYSA-N	295.766	4.210	0	40	CIAB	
CC(C)COC(=O)NC1c2ccccc2Oc2ccccc21	1661545	FUWGNCXUBXBIJH-UHFFFAOYSA-N	297.354	4.264	0	40	CIAB	
Cc1cccc(OCCCSc2nc3ccccc3[nH]2)c1	1926971	DAHFXZPZJRHHDM-UHFFFAOYSA-N	298.411	4.433	0	40	CIAB	
CC(C)(C)c1cc(N)n(-c2ccc(Cl)cc2Cl)n1	2527267	WRYXOQGHXKAAKN-UHFFFAOYSA-N	284.190	4.059	0	40	CIAB	
CC(=O)OCCCCN(c1ccccc1)c1ccccc1	2577963	NXOWSKAKAGDOBG-UHFFFAOYSA-N	283.371	4.168	0	40	CIAB	
Cc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1	2741563	FNUSUDMVDBPOGY-UHFFFAOYSA-N	279.383	4.446	0	40	CIAB	
CCc1ccc([C@H]2C[C@H](C(F)F)n3nc(C)cc3N2)cc1	2783617	UIACVJCCUIDCJC-ZIAGYGMSSA-N	291.345	4.117	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1c(F)cccc1Cl	3483269	AOJQWWDXLRBVQW-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
C[C@H]1Cc2ccccc2N1C(=O)Nc1c[nH]c2ccccc12	5299924	UOSOVBJKEPMHSB-LBPRGKRZSA-N	291.354	4.151	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1cc(Cl)ccc1OC	6043114	BPBQJGXOXNSGNE-LBPRGKRZSA-N	297.826	4.295	0	40	CIAB	
CCCCC(=O)NC(=S)Nc1ccccc1[C@@H](C)CC	6240668	OMVQPPDGQIWWMW-LBPRGKRZSA-N	292.448	4.203	0	40	CIAB	
Cc1ccc2c(-c3oc4ccccc4c3N)cc(=O)oc2c1	6624198	HHEQEBXIOFOBRR-UHFFFAOYSA-N	291.306	4.097	0	40	CIAB	biogenic
CCC(CC)C(=O)Nc1nc2c(C)cc(C)cc2s1	6627092	JHSSNDHCZLDYGE-UHFFFAOYSA-N	276.405	4.288	0	40	CIAB	
COc1cccc(CNC(C)(C)CC(C)(C)C)c1OC	6857425	OXQBCOUZICPLKG-UHFFFAOYSA-N	279.424	4.008	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H](C)c2ccccc2)cc1	7522341	KJQCAIIPPWCJNI-CYBMUJFWSA-N	270.401	4.043	0	40	CIAB	
C[C@H](NC(=O)C1CCCCC1)c1cc2ccccc2o1	8237583	FEMKJSPBMLAVQP-LBPRGKRZSA-N	271.360	4.190	0	40	CIAB	
CCS[C@H]1c2ccccc2C(=O)N1Cc1ccccc1	9137117	NOOGBYQFBIHEPB-KRWDZBQOSA-N	283.396	4.094	0	40	CIAB	
Cc1cccc(Cl)c1NC(=O)/C=C\c1ccccc1	17021671	LJRDTJXBWJQULY-KHPPLWFESA-N	271.747	4.300	0	40	CIAB	
Cc1ccccc1-c1nc(C2CC2)c(C(=O)C(F)F)s1	20605989	VPPVMWAGXRMZMS-UHFFFAOYSA-N	293.338	4.444	0	40	CIAB	
CCc1nc2ccc(NC(=O)c3cccs3)cc2s1	22254846	YARQMBNNJJHSBW-UHFFFAOYSA-N	288.397	4.173	0	40	CIAB	
Cc1noc(C)c1CN(C)c1ccc2ccccc2c1	24814382	ZDPSOLNRUQYMCV-UHFFFAOYSA-N	266.344	4.081	0	40	CIAB	
Cc1ccc([C@@H]2CCCN2C(=O)c2cccc(C)c2)cc1	32754098	VMVFCZQSSPNHNK-SFHVURJKSA-N	279.383	4.281	0	40	CIAB	
CC(C)c1ccc(CCC(=O)NCc2ccccc2)cc1	40995931	XEZISUWBTMURNW-UHFFFAOYSA-N	281.399	4.059	0	40	CIAB	
Cc1ccc(CCC(=O)c2cc(F)cc(F)c2)cc1	43212078	JTQKMFYNYIMHOZ-UHFFFAOYSA-N	260.283	4.089	0	40	CIAB	
C[C@@H]1C[C@@H]1c1ccc(CCC(=O)N(C)C2CCCCC2)o1	53159712	RKLYIYVXKGASEQ-CJNGLKHVSA-N	289.419	4.127	0	40	CIAB	
O=C(O)c1ccc(Cl)cc1SC1CCCC1	62831359	JSSFYEQJVOACAC-UHFFFAOYSA-N	256.754	4.073	0	40	CIAB	in-vitro
CCCc1nc(C)c(C(=O)NC(C)(C)CC(C)(C)C)s1	65402309	SJJOQVDKWZHKKU-UHFFFAOYSA-N	296.480	4.349	0	40	CIAB	
CC1=Nc2c(c(O)nn2C(C)C)[C@@H](c2ccsc2)S1	71285222	GGPWOVYHSALEOH-LLVKDONJSA-N	293.417	4.117	0	40	CIAB	
Cc1csc(CNc2ccc3oc(C4CC4)nc3c2)n1	89705631	FPZVNSDMWGWRKA-UHFFFAOYSA-N	285.372	4.082	0	40	CIAB	
C[C@@H](C1CC1)n1nccc1NCc1ccccc1Cl	89894218	ZTDKADHXLSLNSL-NSHDSACASA-N	275.783	4.120	0	40	CIAB	
Brc1ccc2c(Br)csc2c1	95803666	LQQHIORRVCHCNT-UHFFFAOYSA-N	291.995	4.426	0	40	CIAB	
Fc1c(F)c(F)c(-c2onc3ccccc23)c(F)c1F	95889702	YSGAFHSZSJFDNV-UHFFFAOYSA-N	285.171	4.190	0	40	CIAB	
COc1ccccc1C(=O)c1ccc(OC(C)(C)C)cc1	95916102	SAWMFEJJEDWMMZ-UHFFFAOYSA-N	284.355	4.104	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2cc(C)ccc2C)cc1	223315169	SJNGCIRSXWDCOM-OAHLLOKOSA-N	267.372	4.103	0	40	CIAB	
CC[C@H](C)C(=O)c1cccc(OC(F)(F)C(F)F)c1	575359957	BBIUCTFVOQDCFA-QMMMGPOBSA-N	278.245	4.152	0	40	CIAB	
Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1	1413795	RGECUFYJLMZQOI-UHFFFAOYSA-N	277.732	4.448	0	40	CIAB	
Cc1ccc(-c2[nH]c3ccccc3c2SCCN)cc1	2455193	NIHAVSQKGMJQLB-UHFFFAOYSA-N	282.412	4.194	0	40	CIAB	
CCOC(=O)c1nc2ccccc2c(-c2ccccc2)c1C	3348876	YXYCTDOWDFYCNE-UHFFFAOYSA-N	291.350	4.387	0	40	CIAB	
O=C(O)CCCCCCCCCC[C@H]1CCCO1	3881507	RVSXGGFKOMJZPE-AWEZNQCLSA-N	256.386	4.151	0	40	CIAB	biogenic
CC(C)C(=O)Nc1ccc2c(c1)oc1ccccc12	4538919	ZFMQSEJCBHVOOS-UHFFFAOYSA-N	253.301	4.181	0	40	CIAB	
Cc1ccc2cc(C)c(SCCN3CCCC3)nc2c1	4858635	MSQXSEWFYSHMGZ-UHFFFAOYSA-N	286.444	4.040	0	40	CIAB	
Cc1nc(-c2ccccc2)c2oc3ccccc3c2n1	6525848	RTRMNWZMBACOGP-UHFFFAOYSA-N	260.296	4.351	0	40	CIAB	
COc1ccc(/C=C/c2nc3cc(C)ccc3s2)cc1O	7716571	QHODZLZUNGFWDX-VMPITWQZSA-N	297.379	4.489	0	40	CIAB	
Cn1c2c(c3ccccc31)CCN1C[C@H]3CCCC[C@H]3C[C@@H]21	8616448	SNMPZBCEJSLAEK-KHYOSLBOSA-N	294.442	4.288	0	40	CIAB	
CC(C)Cc1ccc([C@@H](C)NC(=O)c2ccsc2)cc1	10446774	GTDSTCAHVVKEQS-CYBMUJFWSA-N	287.428	4.438	0	40	CIAB	
O=C(Nc1ccccc1)O[C@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21	13152876	BSSGYMIQTPTXKN-ZIRHEVKLSA-N	271.360	4.060	0	40	CIAB	
CC[C@@H](Oc1ccccc1C)C(=O)Nc1cc(C)cc(C)c1	13994629	RCPHQUHRHROJQJ-QGZVFWFLSA-N	297.398	4.408	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1F	15578849	HUZANXJUXAAAHG-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
O=C1OCC(c2cccc3ccccc23)=Nc2ccccc21	16526271	SNCPNYSTEOTDPS-UHFFFAOYSA-N	287.318	4.131	0	40	CIAB	
Fc1cc(F)cc(NC(=S)Nc2cccc(Cl)c2)c1	17515694	FXEOHZBSSXXORH-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
O=C(Nc1cc(F)cc(F)c1)c1c(F)cccc1Cl	18253842	SSIBTNFWIMAYQY-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
O=C(O)CCc1ccc(-c2ccc(Cl)c(Cl)c2)o1	20267808	CWAZHXLCDIQJGT-UHFFFAOYSA-N	285.126	4.271	0	40	CIAB	
CCOc1ccc(C(=O)c2cc3ccccc3o2)cc1	20362297	WPCJAHIEOLIBJO-UHFFFAOYSA-N	266.296	4.063	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1C(=O)Nc1ccc(Cl)cc1F	20569809	HNXPZZRYXPKYOJ-AOOOYVTPSA-N	284.762	4.274	0	40	CIAB	
Cc1cc(C)c([C@@H](C)NC(=O)Cc2ccccc2)cc1C	22537985	ZSDWFARFTMGREG-MRXNPFEDSA-N	281.399	4.032	0	40	CIAB	
CC(C)Oc1ccc(-c2nc(-c3cccs3)no2)cc1	35672076	DGNLCNGJLIBAFN-UHFFFAOYSA-N	286.356	4.252	0	40	CIAB	
C[C@@H](N[C@H](C)c1ccc2c(c1)CCC2)c1cccc(O)c1	37150757	DQVPSHWMRQUFBY-ZIAGYGMSSA-N	281.399	4.293	0	40	CIAB	
FC(F)(F)c1cccc(-c2nc(-c3ccccc3)n[nH]2)c1	42013356	MHWSMJAFJKJCBG-UHFFFAOYSA-N	289.260	4.158	0	40	CIAB	
CCOC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1	43503410	WPIWCBYPPOTSPV-UHFFFAOYSA-N	262.393	4.458	0	40	CIAB	
O=C(Nc1ccccc1F)Nc1ccccc1C(F)(F)F	51354221	OWTCVPROUIRCCE-UHFFFAOYSA-N	298.239	4.489	0	40	CIAB	
Clc1ccc([C@H]2NCCc3ccccc32)cc1Cl	70209427	UOWYFERBGSCIER-OAHLLOKOSA-N	278.182	4.229	0	40	CIAB	
CC(C)N1CCC[C@@H]1c1cccnc1Oc1ccccc1	72212198	PNSOVFKYNCGISX-QGZVFWFLSA-N	282.387	4.419	0	40	CIAB	
CC(C)CN1CCC[C@@H]1c1cnc2ccccc2c1	72219570	GXSRHEXLSPEEAA-QGZVFWFLSA-N	254.377	4.028	0	40	CIAB	
C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)c1cccc(Cl)c1	75107189	QJFWYFZVQFKSMV-CXAGYDPISA-N	299.801	4.358	0	40	CIAB	
O=C(CCOc1cccc2ccccc12)c1ccccc1	77311537	OIHULGYJXLUIFC-UHFFFAOYSA-N	276.335	4.492	0	40	CIAB	in-vitro
CCc1ccc([C@@H](C)NC(=O)c2cccc(Cl)c2)cc1	78457561	BDRZAYNQGAFAPS-GFCCVEGCSA-N	287.790	4.393	0	40	CIAB	
Cc1ccc(CN(C)C(=O)CCc2ccc(C)c(C)c2)cc1	223187027	VUWUUYYXOCCROE-UHFFFAOYSA-N	295.426	4.203	0	40	CIAB	
Cc1cc(NC(=O)C2(C)CCCC2)ccc1OC(C)C	225597727	DLHNSAHPGUDXDI-UHFFFAOYSA-N	275.392	4.301	0	40	CIAB	
C[C@@H](Cl)C(=O)c1ccc(C(F)(F)F)c(Cl)c1	309159167	YNEDZEMPHHAPSV-RXMQYKEDSA-N	271.065	4.169	0	40	CIAB	
Cc1nc(Sc2ccc(Cl)cc2)nc2c1CCC2	1394109	SXAGYHFMOZNNBU-UHFFFAOYSA-N	276.792	4.078	0	40	CIAB	
CCCCN(CCCC)c1cc(N)ccc1COCC	1682004	WPVMJWOOLRXOPJ-UHFFFAOYSA-N	278.440	4.212	0	40	CIAB	
CN(C)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1	2044781	ORQXIMINPQJJBX-INIZCTEOSA-N	259.780	4.185	0	40	CIAB	
CCC(=O)Nc1ccc2c(c1)c1ccccc1n2CC	2051800	YVDZRZTYSCCITJ-UHFFFAOYSA-N	266.344	4.163	0	40	CIAB	
CC[C@@H]1CCCCN1C(=S)Nc1cccc(Cl)c1	2647076	WQRGTYOBMJGCRI-CYBMUJFWSA-N	282.840	4.301	0	40	CIAB	
CCNC(=S)Nc1ccc(Oc2ccc(C)cc2)cc1	3335602	AVGRNWUUXHEKDU-UHFFFAOYSA-N	286.400	4.094	0	40	CIAB	
Cc1cc(C)n(C(=O)/C=C/c2ccc(Cl)cc2Cl)n1	4652339	CWEVANLUWXMLEI-GQCTYLIASA-N	295.169	4.160	0	40	CIAB	
CC[C@@H]1CCCCN1C(=O)c1c(Cl)ccc(F)c1F	4861062	RZGXOFUUSKZIIX-SECBINFHSA-N	287.737	4.023	0	40	CIAB	
CCN(CC)CCN(Cc1ccccc1)c1ccccc1	5333435	BNYUCLFVYCVJAR-UHFFFAOYSA-N	282.431	4.035	0	40	CIAB	
CCN(CC)c1ccc(Cl)c2c1[C@@](O)(C(C)C)C2(C)C	5499453	DEDQQTKWKPNEQX-KRWDZBQOSA-N	295.854	4.321	0	40	CIAB	
CCCCNC(=O)c1cc(-c2ccc(C)cc2)oc1C	11667579	GJEARYYGQIZHJH-UHFFFAOYSA-N	271.360	4.093	0	40	CIAB	
CCOc1ccccc1NCc1ccccc1Cl	19737986	WLXBFSQIIRIKCX-UHFFFAOYSA-N	261.752	4.351	0	40	CIAB	
COc1ccc(C(=O)CNc2cccc3ccccc23)cc1	27752705	DXJBYJFJMMHQCF-UHFFFAOYSA-N	291.350	4.143	0	40	CIAB	
Cc1ncc(Sc2cnc(-c3ccccc3)s2)o1	35681806	JSMNXYZPHDGIFG-UHFFFAOYSA-N	274.370	4.258	0	40	CIAB	
COc1ccc(NC(=O)c2cc3cccc(C)c3o2)cc1	41306637	OVLMLOOAENSEKI-UHFFFAOYSA-N	281.311	4.002	0	40	CIAB	
Cc1cc(N)ccc1-c1nc2cc(F)ccc2n1C1CC1	44750294	VJQJXPFNLWJGOT-UHFFFAOYSA-N	281.334	4.068	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)COc2ccccc2)cc1	48102503	LLBYNCACQVYWJI-UHFFFAOYSA-N	268.356	4.246	0	40	CIAB	
CCCN(CCC)c1ccc([C@@H](N)c2ccccc2)c(C)n1	72224340	PVSOVNHAYSNAFC-IBGZPJMESA-N	297.446	4.065	0	40	CIAB	
Cc1nc(Nc2ccccc2)ccc1[C@@H](O)c1ccccc1	72224361	OLAVAORQDYESFB-IBGZPJMESA-N	290.366	4.215	0	40	CIAB	
CC1=CC[C@H]2C[C@H]1[C@@H](c1ccccc1O)OC2(C)C	102554409	LIKHVQFAUNUPDS-JGGQBBKZSA-N	258.361	4.215	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)COc1ccccc1Cl	224245421	ICVRAYHRNGHSKC-ZDUSSCGKSA-N	297.826	4.051	0	40	CIAB	
CC(C)[C@H](C)NC(=O)CCc1c(Cl)cccc1Cl	225234770	ZYIJDXSSYUBZTQ-JTQLQIEISA-N	288.218	4.087	0	40	CIAB	
COc1ccccc1CC[C@@H]1CCCCN1c1cccnc1	257308498	TWXRWEBPPYTLOH-KRWDZBQOSA-N	296.414	4.082	0	40	CIAB	
CCCC1(C)COC(C)(c2ccc(Cl)cc2)OC1	1689343	CANCOZUJQRCGJA-UHFFFAOYSA-N	268.784	4.366	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1ccccc1CN1CCCC1	2515559	LLDNJGYMSRMCGG-UHFFFAOYSA-N	299.801	4.167	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1)c1cc(F)cc(F)c1	2517309	CDRHLVQNHVSGNI-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
CCOc1ccc([C@H]2Nc3ccccc3S2)cc1	3096117	UTUNYEDSLWAQIP-HNNXBMFYSA-N	257.358	4.302	0	40	CIAB	
Cc1nc2ccccc2c(C)c1C(=O)c1ccccc1	3342290	HQXOAMNQLQTPSF-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
Clc1ccc2nc(-c3cccc4ccccc34)cc[n+]2c1	6864981	WFUGBOQCQLJQTR-UHFFFAOYSA-N	291.761	4.294	0	40	CIAB	
Cc1ccc2c(C(=O)[C@H](C)N3CCC[C@@H](C)C3)c(C)[nH]c2c1	13810960	RWSKYXGTZCYANP-HIFRSBDPSA-N	298.430	4.088	0	40	CIAB	
Cc1ccc(-c2cc(Nc3cccc(O)c3)nc(C)n2)cc1	15859110	AXTFZHMOUXNMJD-UHFFFAOYSA-N	291.354	4.210	0	40	CIAB	
Cc1ccc2[nH]c(-c3ccccc3)c(SCC(=O)O)c2c1	18194708	LXSCGODPUSZCMG-UHFFFAOYSA-N	297.379	4.320	0	40	CIAB	
Cc1ccc(OC[C@H](N)c2cccc3ccccc23)cc1	20008424	CNBZPYDFBUOWMW-IBGZPJMESA-N	277.367	4.227	0	40	CIAB	
CCc1ccc([C@H](NCc2c(C)noc2C)C(C)C)cc1	20253368	AUTKRFHGFYUHTJ-GOSISDBHSA-N	286.419	4.341	0	40	CIAB	
CCc1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1	23624177	HACNSIKXXLQGSH-JKSUJKDBSA-N	283.346	4.130	0	40	CIAB	
Cc1cc(Oc2ccc(Cl)c(Cl)c2)n2ncnc2c1	24990828	XBLIYVLNSPXJCZ-UHFFFAOYSA-N	294.141	4.137	0	40	CIAB	
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CCC2=O	25545804	RAVRUVQHJXISRT-TULRTYAESA-N	288.431	4.167	0	40	CIAB	
Cc1ccc(NC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1F	35827639	WPDYNKLIBHHFBA-WBIUFABUSA-N	278.371	4.080	0	40	CIAB	
O=C1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21	39343599	VLJJFAJBTHYFKK-ZDUSSCGKSA-N	256.732	4.448	0	40	CIAB	in-vitro
Cc1ccc(Nc2ncc(Br)cc2C)cc1	42784029	OSCBODZNSGMFJZ-UHFFFAOYSA-N	277.165	4.205	0	40	CIAB	
CC(C)c1ccc(NCC(=O)c2cccs2)cc1	49847947	JIFYFGFOZYATLP-UHFFFAOYSA-N	259.374	4.166	0	40	CIAB	
Cc1cc(Cl)nc(Cc2ccc(Cl)c(Cl)c2)n1	50038206	VAIIMLSICMLBGJ-UHFFFAOYSA-N	287.577	4.336	0	40	CIAB	
CC(=O)c1cc2ccc(OCc3ccccc3)cc2o1	66345930	STHPMJWVLXELEU-UHFFFAOYSA-N	266.296	4.214	0	40	CIAB	
Cc1noc(C)c1CN[C@H](C)c1ccc2ccccc2c1	75568140	GRZDKMITZRPRQA-GFCCVEGCSA-N	280.371	4.295	0	40	CIAB	
Fc1ccc(Cl)cc1-c1nc(Cl)c2c(n1)CCC2	91301889	GPQMGFFRTFYKHC-UHFFFAOYSA-N	283.133	4.078	0	40	CIAB	
CSc1ccccc1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	104703570	WELKGDHWXFOICH-AVGNSLFASA-N	275.417	4.173	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	108898646	AKVWAUMPLCGVTL-SDDRHHMPSA-N	293.794	4.113	0	40	CIAB	
CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(C)C	225217527	FOXKPPHWLVARJE-KBXCAEBGSA-N	299.414	4.158	0	40	CIAB	
Cc1ccc(C(=O)C(F)(F)Br)c2ccccc12	575358190	BQEXGGCTTHAKKQ-UHFFFAOYSA-N	299.114	4.319	0	40	CIAB	
CC1(C)CCOc2c(Br)cc(Cl)cc21	675082875	YFCBXIRNIPXBMO-UHFFFAOYSA-N	275.573	4.163	0	40	CIAB	
O=C(O)CCc1[nH]c2ccccc2c1Sc1ccccc1	224821	OOUCSMAWBDNISE-UHFFFAOYSA-N	297.379	4.336	0	40	CIAB	
COc1cc2cc(-c3ccccc3)nc(C)c2cc1OC	245150	CNRULMULIHQYDS-UHFFFAOYSA-N	279.339	4.227	0	40	CIAB	
CC(=O)Oc1c(C(=O)c2ccccc2)sc2ccccc12	313957	IMFSNXVBZQCLDK-UHFFFAOYSA-N	296.347	4.058	0	40	CIAB	
Cc1ccc(S[C@@H](C)C(=O)c2ccccc2)cc1	521571	GCLOIYWZIOZWHA-ZDUSSCGKSA-N	256.370	4.359	0	40	CIAB	
O=C(Nc1cccc(F)c1)c1ccc(C(F)(F)F)cc1	2168851	HVRMUDNKSAUEIB-UHFFFAOYSA-N	283.224	4.097	0	40	CIAB	
COc1ccc2c(c1)OCc1c-2oc2cc(OC)ccc12	3473153	FLEXCYTURSFUNC-UHFFFAOYSA-N	282.295	4.009	0	40	CIAB	biogenic,in-vitro
CCCc1cc(-c2nc(C(C)(C)C)cs2)ccn1	4511991	WDZCAGPSKWNGOS-UHFFFAOYSA-N	260.406	4.455	0	40	CIAB	
C[C@@H]1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1	5515832	CESUOCSOAGIMJR-OAHLLOKOSA-N	279.383	4.226	0	40	CIAB	
Cc1cccc(NC(=O)Cc2cccc(C(F)(F)F)c2)c1	5558353	KRKINSPRXDDYQJ-UHFFFAOYSA-N	293.288	4.195	0	40	CIAB	
CCCCN1C(=O)C(C)=C(C)[C@H]1c1cn(C)c2ccccc12	9668376	IYEDIFAEBLUPFZ-SFHVURJKSA-N	296.414	4.198	0	40	CIAB	
O=C(O)[C@H](Sc1ccc(Cl)cc1)c1ccccc1	11861875	CGYZUFIIPAKAMI-CYBMUJFWSA-N	278.760	4.258	0	40	CIAB	
CC(C)c1ccc(OCc2nnc(-c3ccccc3)o2)cc1	19625445	WDBSZMUKHNGQMF-UHFFFAOYSA-N	294.354	4.439	0	40	CIAB	
Brc1ccccc1NC1CCCCC1	19922908	JBALYHGVQNTMHI-UHFFFAOYSA-N	254.171	4.194	0	40	CIAB	
CCCn1c([C@@H](C)N2CCCCCC2)nc2ccccc21	21175867	FXLVGZLJGYOHPC-OAHLLOKOSA-N	285.435	4.383	0	40	CIAB	
CCCOc1ccccc1CNc1ccc(OC)cc1	32119461	LIQQAVWWUCPQQF-UHFFFAOYSA-N	271.360	4.096	0	40	CIAB	
O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2	35339381	XKJDVMNUZMIEAT-KHPPLWFESA-N	291.306	4.013	0	40	CIAB	
Cc1cccc(/C=C/C(=O)Nc2c(C)cccc2C)c1	36838956	NVQPXXGOTRMWJW-ZHACJKMWSA-N	265.356	4.264	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@@H](CC)Oc1cccc2ccccc12	38752973	CDNNGDXKGWKOPZ-RHSMWYFYSA-N	299.414	4.302	0	40	CIAB	
Cc1ccc(C)c(NC(=O)N[C@H](C)c2ccc(C)o2)c1	40095013	IYKHWXMFCPHJEH-CYBMUJFWSA-N	272.348	4.088	0	40	CIAB	
CC[C@H](C)N(Cc1cc(C)n[nH]1)Cc1ccccc1Cl	55401013	NRFGBXMIBVQDSF-ZDUSSCGKSA-N	291.826	4.172	0	40	CIAB	
CCNc1nc(-c2ccc3ccccc3c2)cs1	57382463	YKZPDQOWINJFQT-UHFFFAOYSA-N	254.358	4.395	0	40	CIAB	
CCCN1CCC[C@@H]1c1cccnc1SC(C)C	72217542	NLSHNIWLKQEJFO-CQSZACIVSA-N	264.438	4.129	0	40	CIAB	
OC1=Nc2c(cnn2Cc2ccco2)[C@H](C2CCCCC2)C1	72405509	IWKKOMZLCAPPKA-AWEZNQCLSA-N	299.374	4.180	0	40	CIAB	
ClC(Cl)(Cl)Oc1ccc(Br)cc1	95215446	UNOSCKFOENGIAQ-UHFFFAOYSA-N	290.371	4.156	0	40	CIAB	
O=C(Nc1ccccc1)O[C@H]1C[C@@H]2C[C@@H]1[C@H]1CCC[C@H]21	100132115	BSSGYMIQTPTXKN-HSZNGYFJSA-N	271.360	4.060	0	40	CIAB	
CC[C@H](C(=O)c1cccc(F)c1F)c1ccccc1	165698595	DNOGYKNDNMGBIC-LBPRGKRZSA-N	260.283	4.341	0	40	CIAB	
CC(C)OC(=O)c1ccc(N[C@H](C)c2ccccc2)c(N)c1	225412802	OOCNQFSPHLIJRM-CYBMUJFWSA-N	298.386	4.007	0	40	CIAB	
Cc1ccc(Nc2ccc(N)cc2C(=O)OC(C)C)cc1C	225465296	LBWMEPIMGDOJSF-UHFFFAOYSA-N	298.386	4.194	0	40	CIAB	
CSCCC(=O)c1ccccc1-c1ccccc1	575357814	SJASYYAPVANRTL-UHFFFAOYSA-N	256.370	4.289	0	40	CIAB	
CN1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1	1228	HZNVLDCWAVIXRK-UHFFFAOYSA-N	298.817	4.263	0	40	CIAB	in-man
Cc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1	504553	MGSIGIKKQFXDKE-MDZDMXLPSA-N	271.747	4.300	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccccc2C(F)(F)F)cc1	577989	PZUSOTDMIYNAKT-UHFFFAOYSA-N	293.288	4.195	0	40	CIAB	
CCc1ccccc1NC(=O)c1ccc(OC(F)F)cc1	3446066	YFMFDAFRYPXUCU-UHFFFAOYSA-N	291.297	4.103	0	40	CIAB	
CC1(C)[C@H](CCc2ccccc2)CC[C@@]1(C)C(=O)O	3846022	AKUSVKCJCIBVQM-PBHICJAKSA-N	260.377	4.146	0	40	CIAB	biogenic
C[C@@H]1CCC[C@@H](C)N1C(=O)/C=C/c1ccccc1Cl	4702889	CNAOGGVOHOIWOD-HRFIDBLHSA-N	277.795	4.143	0	40	CIAB	
CCc1ccc(NC(=O)Nc2cn(C)c3ccccc23)cc1	5265779	PUWOBJCVXYTNRH-UHFFFAOYSA-N	293.370	4.385	0	40	CIAB	
Cc1onc(-c2ccccc2)c1C(=O)NC1CCCCCC1	5443340	VLIPUNNBORAJPR-UHFFFAOYSA-N	298.386	4.103	0	40	CIAB	
CN(C)CCCC(c1ccccc1)c1ccccc1	5957503	BDSUMBDGCUOHGR-UHFFFAOYSA-N	253.389	4.160	0	40	CIAB	biogenic,in-vivo
CCc1sc(C(=O)Nc2ccc3c(c2)CCC3)cc1C	6847705	PZJWBXFTWUUNPP-UHFFFAOYSA-N	285.412	4.360	0	40	CIAB	
O=C(Nc1cccc(Cl)c1Cl)[C@@H]1CC=CCC1	14184410	ZQWUSVIDMPIWCU-SECBINFHSA-N	270.159	4.288	0	40	CIAB	
CN(C)/C=C/C(=S)N(c1ccccc1)c1ccccc1	16163027	UTQQSPIWTXDZFB-BUHFOSPRSA-N	282.412	4.227	0	40	CIAB	
CC(=O)c1ccc(Sc2ccc(F)cc2)c(F)c1	19871744	IZKOPSVPWFBPOK-UHFFFAOYSA-N	264.296	4.319	0	40	CIAB	
CC[C@@H](NC(=O)CSCc1ccccc1)c1ccccc1	22512532	GSAUCUTYKUFPBH-QGZVFWFLSA-N	299.439	4.187	0	40	CIAB	
Cc1cccc(C(=O)N[C@@H](C)c2ccccc2Cl)c1C	23654145	REHZWTFBHNIOMN-ZDUSSCGKSA-N	287.790	4.448	0	40	CIAB	
c1ccc(CCn2c(-c3ccccn3)nc3ccccc32)cc1	28539438	BDZDOHPOSSHDAF-UHFFFAOYSA-N	299.377	4.341	0	40	CIAB	
OC1=Nc2ccsc2[C@H](c2ccc(F)c(F)c2)SC1	71283523	OXOBYZTZYMHLID-LBPRGKRZSA-N	297.351	4.451	0	40	CIAB	
CC1=Nc2c(c(O)nn2C(C)C)[C@H](c2ccccc2)S1	71284369	YBZDKVGDAGDYFN-ZDUSSCGKSA-N	287.388	4.056	0	40	CIAB	
Cc1csc(CNc2c(F)cccc2NC(C)C)n1	97233466	BTNHSPPYJLXSKW-UHFFFAOYSA-N	279.384	4.023	0	40	CIAB	
Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)O)(C4)C2)C3)cc1C	100101484	OSUAHUMJPBHFKV-GKVPXEHWSA-N	284.399	4.226	0	40	CIAB	
Fc1cccc2c(Br)c(C(F)(F)F)[nH]c12	211065635	NDMCKHOSOVPNOK-UHFFFAOYSA-N	282.034	4.088	0	40	CIAB	
O=C(NCc1ccc2ccccc2c1)c1ccc(Cl)cc1	222746176	SJGOLAWNMMXOBJ-UHFFFAOYSA-N	295.769	4.423	0	40	CIAB	
CCCOC(C)(C)C(=O)Nc1ccc(O[C@@H](C)CC)cc1	225726400	LECQRKSUXWXFHB-ZDUSSCGKSA-N	293.407	4.008	0	40	CIAB	
CNc1cc(C)c2oc(-c3ccccc3C)nc2c1	226270066	KTMLXEHGMUNNAW-UHFFFAOYSA-N	252.317	4.153	0	40	CIAB	
CCC[C@H]1C[C@@H](N)c2ccccc2N1C(=O)OC(C)(C)C	242548062	LBCDYEYYVRLZEA-GXTWGEPZSA-N	290.407	4.000	0	40	CIAB	
Cc1nc2cc(C(=O)N(C)c3ccc(C)c(C)c3)ccc2o1	408731700	PHNACHRHWFOMOB-UHFFFAOYSA-N	294.354	4.030	0	40	CIAB	
Cc1cc(C(=O)Cc2cccs2)cc(C)c1Cl	575357864	XTTGRXZRBBSBML-UHFFFAOYSA-N	264.777	4.444	0	40	CIAB	
C[C@@H]1C[C@@H](OC(=O)Nc2ccccc2)CC(C)(C)C1	185993	AMBJBPWGJOWIGH-TZMCWYRMSA-N	261.365	4.450	0	40	CIAB	
COc1ccc2nc(Nc3ccc(C)cc3)sc2c1	187848	JAVZICQAMPPWIJ-UHFFFAOYSA-N	270.357	4.357	0	40	CIAB	
CCOc1ccccc1C(=O)Nc1c(CC)cccc1CC	483300	HEGPYWTXSUTXOR-UHFFFAOYSA-N	297.398	4.462	0	40	CIAB	
CSc1snnc1-c1ccc(Cl)cc1Cl	1385744	FCQYNUCONWNYQU-UHFFFAOYSA-N	277.201	4.234	0	40	CIAB	
O=C1CCCC[C@H]1Nc1ccc(-c2ccccc2)cc1	1724669	STSGQTCEDGWLEE-QGZVFWFLSA-N	265.356	4.277	0	40	CIAB	
Cc1ccc(C2=NNC3(CCCCCCC3)S2)cc1	2186253	BVYNERIYAZSTJO-UHFFFAOYSA-N	274.433	4.434	0	40	CIAB	
COP(=O)(OC)[C@H](Nc1ccccc1)c1ccccc1	2300313	HXLFNEYNCOMDHY-HNNXBMFYSA-N	291.287	4.283	0	40	CIAB	
Cc1ccc(C)c(C(=O)CCc2ccccc2C)c1	2516381	ZNGMZJIDIHTSCH-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Cc1noc(C)c1CSc1nc2ccccc2s1	3276946	JBQRDRSBRIEKKL-UHFFFAOYSA-N	276.386	4.193	0	40	CIAB	
CCCSc1nnc(Nc2cccc(C)c2)s1	3371974	RNGDJCAUSXAFGN-UHFFFAOYSA-N	265.407	4.092	0	40	CIAB	
O=C(Cc1ccccc1)C[C@H](c1ccco1)N1CCCCC1	3845171	MBHWZWUFOCJSHN-GOSISDBHSA-N	297.398	4.009	0	40	CIAB	biogenic
O=C(CCc1ccccc1)c1ccc2c(c1)OCCCCO2	5603004	AFNCZMUPIOLMBO-UHFFFAOYSA-N	296.366	4.054	0	40	CIAB	
Cc1ccccc1OCCn1c(=S)[nH]c2ccccc21	5687835	WAJOCBKNQLEAES-UHFFFAOYSA-N	284.384	4.086	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)c1ccccc1)C2	5765751	FLOISDYCXINJOB-JJRVBVJISA-N	258.361	4.058	0	40	CIAB	
c1ccc([C@H]2[C@H]3CCCC[C@@H]3[C@@H]2NCc2cccnc2)cc1	12088980	HLYAFYPWIRHLMP-MUGJNUQGSA-N	292.426	4.144	0	40	CIAB	
Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3o2)nc1	12536439	HGWGQJOYVLRLGS-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
CC[C@H](CNC(=O)/C=C/c1sccc1C)c1ccccc1	12932061	NIBOCIUPHOVLTM-BOLDSZDNSA-N	299.439	4.380	0	40	CIAB	
CC1(C)C[C@H]2C[C@](C)(CN2C(=S)Nc2ccccc2)C1	13683949	QFGUQHUFZAZKCE-YOEHRIQHSA-N	288.460	4.284	0	40	CIAB	
Cc1ccccc1/C=C/C(=O)Nc1cccc2cccnc12	14168890	STGRMMHUHNZUQP-VAWYXSNFSA-N	288.350	4.195	0	40	CIAB	
COc1ccc([C@@H]2CCCN2Cc2ccccc2)cc1	15837093	VOESKNZSEJOBCX-SFHVURJKSA-N	267.372	4.032	0	40	CIAB	
O=C(NCc1ccc(Cl)cc1)Nc1ccccc1Cl	17023656	NHJBNMVFLSZIOX-UHFFFAOYSA-N	295.169	4.315	0	40	CIAB	
Cc1ccc(CNC(=O)Nc2ccc(Cl)cc2F)cc1	20367311	MOCATDXAOLKXOD-UHFFFAOYSA-N	292.741	4.109	0	40	CIAB	
Cc1cccc(-c2nc(CNc3ccc(Cl)cc3)n[nH]2)c1	40174515	ZEHVWBWGRJNCPN-UHFFFAOYSA-N	298.777	4.046	0	40	CIAB	
CNc1nc(Nc2ccc(C)cc2C)nc2ccccc12	41146590	FVCJUWPEQOUFPX-UHFFFAOYSA-N	278.359	4.032	0	40	CIAB	
CCc1ccc(CNC(=O)Nc2ccc(CC)cc2)cc1	44845378	ODOBIKMQONRZON-UHFFFAOYSA-N	282.387	4.133	0	40	CIAB	
CCCN(Cc1ccccc1)Cc1cn2cccc(C)c2n1	58016204	VLXVETCPMNMUDK-UHFFFAOYSA-N	293.414	4.055	0	40	CIAB	
CC(C)Cc1ccc(-c2cc(C3(C(=O)O)CCC3)no2)cc1	72220605	MSYPMNVCWYMVKG-UHFFFAOYSA-N	299.370	4.046	0	40	CIAB	
CC1=C(c2ccccc2)[C@H](c2ccccc2)[C@@H](C)[C@H]1O	72481845	RDYSTFRIQRLSCC-XVGQJIODSA-N	264.368	4.255	0	40	CIAB	
CC[C@H](Nc1ccn(CC(F)(F)F)n1)c1ccccc1	95992661	RMTFPCGHGZLZSP-LBPRGKRZSA-N	283.297	4.009	0	40	CIAB	
CCCCNC(=O)c1ccc(Oc2ccccc2Cl)o1	96183845	OTRMSXUWAZAUEV-UHFFFAOYSA-N	293.750	4.255	0	40	CIAB	
COc1ccc([C@H]2C(=O)[C@@H](C)SC23CCCCC3)cc1	96191574	LBZHVBMJKXRICI-DOMZBBRYSA-N	290.428	4.186	0	40	CIAB	
CC1(C)O[C@H]2c3ccccc3O[C@]3(C)CC[C@H]1C[C@@H]23	100291549	YTVCRPDMRTXKHT-MOWSHJCCSA-N	258.361	4.104	0	40	CIAB	
C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@]12O	118915009	UFWLHXXEDJTCFL-GLXKALDVSA-N	290.447	4.103	0	40	CIAB	
C/C(CCO[C@H]1CCCCO1)=C(/C)[Si](C)(C)C	195759991	SIOSZXOSJSIFQC-FNDVETGQSA-N	256.462	4.134	0	40	CIAB	
CCCCn1c(C)c(C(C)=O)c2cc(OCC)ccc21	223772095	PLRCPVCPQQYAJA-UHFFFAOYSA-N	273.376	4.351	0	40	CIAB	
Cc1ccccc1C(=O)Nc1ccc2ccccc2c1	54777	VVXCNPHSGVNFNS-UHFFFAOYSA-N	261.324	4.401	0	40	CIAB	
O=C1O[C@@H](Nc2cccc3ccccc23)c2ccccc21	796162	FFVMGRAPERRJHU-QGZVFWFLSA-N	275.307	4.121	0	40	CIAB	
CC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12	807209	NNFLDMKXJVUQQX-UHFFFAOYSA-N	267.303	4.031	0	40	CIAB	
Cc1ccc(-c2nc(N)oc2-c2ccc(C)cc2)cc1	3268080	BKFNWOIDUOMJEQ-UHFFFAOYSA-N	264.328	4.208	0	40	CIAB	
Cc1ccc2nc(/C=C/c3cccc(O)c3)ccc2c1	5704341	HSDKDYGTWUENGV-SOFGYWHQSA-N	261.324	4.419	0	40	CIAB	
CCCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	5792806	SHCKFKMISXGPPY-UHFFFAOYSA-N	294.704	4.280	0	40	CIAB	
CC(C)c1ccc(CCC(=O)N2CCCCCC2)cc1	10313802	OKORVXBXISHKEJ-UHFFFAOYSA-N	273.420	4.145	0	40	CIAB	
Cc1ccccc1C(=O)Nc1ccc(-c2nccs2)cc1	12760877	LXUQMSUELMGUIY-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
CC[C@H](NC(=O)c1c[nH]c2ccccc12)c1ccc(C)cc1	12948221	NFEWOSALYVZJDN-KRWDZBQOSA-N	292.382	4.357	0	40	CIAB	
O=C(Nc1cccnc1)c1sccc1-c1ccccc1	15826629	GIJNFGRZUAIRLX-UHFFFAOYSA-N	280.352	4.062	0	40	CIAB	
C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)Nc2ccccc2)o1	16202796	ZLAUADMNIGZZKB-AMLHFVAASA-N	267.328	4.055	0	40	CIAB	
CCOC(=O)c1cccc(-c2nc3ccccc3s2)c1	20136203	YINWAJIGFLCIMO-UHFFFAOYSA-N	283.352	4.140	0	40	CIAB	
COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1F	25378751	NPMPISJUFHMXCK-UHFFFAOYSA-N	287.334	4.210	0	40	CIAB	
CCCNC(=O)/C=C/c1sc2ccccc2c1Cl	32740616	UDZXIMZTEVFFPH-BQYQJAHWSA-N	279.792	4.094	0	40	CIAB	
FC(F)(F)Oc1ccc(Oc2ccccc2)cc1	35994390	JNUCJICOSRJTLZ-UHFFFAOYSA-N	254.207	4.378	0	40	CIAB	
Cc1ccccc1CNC(=O)Nc1ccc(F)cc1Cl	40023929	SWGZNSSGJIJNCH-UHFFFAOYSA-N	292.741	4.109	0	40	CIAB	
CN(C(=O)CSCCCc1ccccc1)c1ccccc1	40161372	MMIKTDZRNBOQSY-UHFFFAOYSA-N	299.439	4.015	0	40	CIAB	
CC(C)(C)c1ccc(OCC[C@@H]2CCCNC2)c(Cl)c1	42771060	QKUSGBRZYNPSOV-ZDUSSCGKSA-N	295.854	4.406	0	40	CIAB	
CCOC(=O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1	43503408	YLCATTOZXKTZFZ-UHFFFAOYSA-N	276.420	4.387	0	40	CIAB	
CCC(=O)N[C@@H](c1ccc(Cl)cc1)c1ccsc1	57084141	XMIWKXIOTVBKHJ-AWEZNQCLSA-N	279.792	4.017	0	40	CIAB	
CC1(C)Oc2ccc(NC(=O)C3CCCCCC3)cc2O1	58227321	NVPIZHBUFGTADB-UHFFFAOYSA-N	289.375	4.103	0	40	CIAB	
C[C@H](Sc1nncs1)c1ccc(F)c(Cl)c1	59928540	WAYIRTUNXKSMQX-LURJTMIESA-N	274.773	4.184	0	40	CIAB	
CC(C)Oc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1	75243299	WPGBZFBHYIJUQY-UHFFFAOYSA-N	291.435	4.418	0	40	CIAB	
Fc1c(Cl)cccc1OC(Cl)(Cl)Cl	95215534	MKYGCXYINGCDPY-UHFFFAOYSA-N	263.910	4.186	0	40	CIAB	
C[C@@]12CC3CC(C(=O)NC4CCCC4)(C1)C[C@@](C)(C3)C2	101458023	PBGAHPPNRPOQIH-KHCOKFHASA-N	275.436	4.042	0	40	CIAB	
CCc1ccc(CC)c(CNC(=O)c2ccc(C)c(C)c2)c1	223169030	VJMADIVMVHUWQX-UHFFFAOYSA-N	295.426	4.358	0	40	CIAB	
Cc1cc(N)c(NC(=O)c2cccc(Cl)c2)cc1Cl	226346996	AGWWUALOEAPVOT-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CN(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1	1556199	ISVHAIRZJXHUQA-UHFFFAOYSA-N	267.159	4.457	0	40	CIAB	
CCN(CC)Cc1csc2ccc(Cl)cc12	2127329	MLYNHINPZHOPFX-UHFFFAOYSA-N	253.798	4.397	0	40	CIAB	
COc1ccccc1C(=O)CCc1ccc(Cl)cc1	2517267	WZZDQRGZXPOCNR-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
CCO[C@H]1CSc2sc(=S)sc2S1	3121487	TWHJJNTZBIVFTJ-SCSAIBSYSA-N	268.475	4.099	0	40	CIAB	
Cc1cccc(C)c1NC(=O)CSCc1ccccc1	3601968	WPZHHEIUVSJZCO-UHFFFAOYSA-N	285.412	4.175	0	40	CIAB	
Cc1ccc(C)c(/C=C2/C(=O)Nc3cc(Cl)ccc32)c1	6085372	GIANVEHFIMWECC-OVCLIPMQSA-N	283.758	4.450	0	40	CIAB	
CCCCCC(=O)Nc1nnc(C2CCCCC2)s1	6471813	RFERASGNQQOROO-UHFFFAOYSA-N	281.425	4.105	0	40	CIAB	
Cc1ccc(NC(=O)c2cc3c(s2)CCC3)cc1C	7637669	WZQXVNSOACPXIY-UHFFFAOYSA-N	271.385	4.106	0	40	CIAB	
CCCOc1ccc(C(=O)NC2CCCCCCC2)cc1	7668753	VKYMYFTZRSRPIU-UHFFFAOYSA-N	289.419	4.318	0	40	CIAB	
O=C(Nc1cccc(F)c1)C1(c2cccs2)CCCC1	12157663	WQJKDOSDBDFOIP-UHFFFAOYSA-N	289.375	4.338	0	40	CIAB	
O=C(/C=C/c1cccc(F)c1)N1CCC[C@H]1c1ccccc1	12781321	IMETXOYDDKIMQE-DXRVJIQQSA-N	295.357	4.203	0	40	CIAB	
Cc1ccc(NCC(=O)Nc2ccc(C)c(Cl)c2)cc1	19774018	GWZQGEADEMUJLZ-UHFFFAOYSA-N	288.778	4.007	0	40	CIAB	
CCCOc1ccc(CNCc2ccccc2)cc1OCC	20933130	DFGFSJPRZOTDEU-UHFFFAOYSA-N	299.414	4.164	0	40	CIAB	
C[C@H]1Cc2ccccc2N1Cc1ccc(F)c2cccnc12	24678479	BQMJXWQTZYAXFQ-ZDUSSCGKSA-N	292.357	4.325	0	40	CIAB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)cc1	28496275	CWQGUHYTVPJSSV-NTEUORMPSA-N	296.757	4.194	0	40	CIAB	
Cc1nc(-c2cccc(NC(=O)CC3CCCC3)c2)oc1C	33732399	CFFBKKSYAVVJOH-UHFFFAOYSA-N	298.386	4.477	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N[C@@H]1CCCC[C@H]1C	40023811	HMVTVQRCISLCRE-IUODEOHRSA-N	274.408	4.258	0	40	CIAB	
C[C@H](c1cc2ccccc2o1)N(C)C(=O)c1ccsc1	40056849	FBVXLKVAKWQMFB-LLVKDONJSA-N	285.368	4.328	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)Cc2ccc(C)s2)cc1	49023052	OTGTUQSGFKMCIP-ZDUSSCGKSA-N	287.428	4.039	0	40	CIAB	
Cc1c(N)cc(-c2nc3c(ccc4ccccc43)o2)cc1N	57351264	XHDGGMZJFQAWFG-UHFFFAOYSA-N	289.338	4.121	0	40	CIAB	
Oc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1	71976562	SNYZHGCRQYOWQV-UHFFFAOYSA-N	297.154	4.085	0	40	CIAB	
CCCCCOc1ccc(OC)cc1Br	95915456	DTFVXUNSGLSPGV-UHFFFAOYSA-N	273.170	4.027	0	40	CIAB	
CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(O)=C2[C@@H]1C	101420198	DOWXQGRICBAXAG-NSHDSACASA-N	298.386	4.146	0	40	CIAB	
CCCn1c(C)c(C(C)=O)c2cc(OC(C)C)ccc21	223772327	PTJGBPWCHIMARL-UHFFFAOYSA-N	273.376	4.350	0	40	CIAB	
CC[C@H](C(=O)OC)N1c2c(C)cccc2[C@H](C)CC1(C)C	260613194	DLXXBDYPAFBPEM-UKRRQHHQSA-N	289.419	4.039	0	40	CIAB	
O=C(CCCCBr)c1cccc(Cl)c1	382689058	HIYMRHWMIOEZFL-UHFFFAOYSA-N	275.573	4.088	0	40	CIAB	
Fc1cc(Br)c(OCc2ccccc2)cc1F	584593267	ZNXTWZWOTZEQSN-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
C/C(=C/C=C(/C)C(C)(C)O)[C@H]1CC[C@H]2C(=O)CCC[C@]12C	1560410044	WLTAWTPPBWYMBX-VBWZFBPQSA-N	290.447	4.435	0	40	CIAB	
CC(C)Cc1ccc([C@H](C)C(=O)Nc2nccs2)cc1	96133	XXHYVCJVOSWFIG-LBPRGKRZSA-N	288.416	4.084	0	40	CIAB	
Cc1ccc2nc(NC(=O)C3CCCCC3)sc2c1	175555	MIGMMQVRADRODD-UHFFFAOYSA-N	274.389	4.124	0	40	CIAB	
Cc1ccc(-c2noc(-c3ccc(C)c(C)c3)n2)cc1	199806	ZOMMWBFNUBIYAG-UHFFFAOYSA-N	264.328	4.329	0	40	CIAB	
COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1	521218	RTGCRAQMLBRHMS-UHFFFAOYSA-N	286.714	4.122	0	40	CIAB	biogenic
CCc1ccc(NC(=O)c2ccc(C)cc2C)cc1	557913	AHUKMIJFXMHZOB-UHFFFAOYSA-N	253.345	4.118	0	40	CIAB	
CCC(=O)c1cn(Cc2ccccc2)c2ccccc12	560717	RUTDSHNZPIVSLG-UHFFFAOYSA-N	263.340	4.282	0	40	CIAB	
CCCCOP(=O)(OCCCC)N(CC)CC	1689834	LIJQOCJCXVBJMM-UHFFFAOYSA-N	265.334	4.070	0	40	CIAB	
O=C(Nc1nc2c(s1)CCCC2)c1cc2ccccc2o1	1791424	ULHLZTFSQMGOAB-UHFFFAOYSA-N	298.367	4.020	0	40	CIAB	
Cc1ccc(OCCCC(=O)Nc2ccccc2C)c(C)c1	1913857	IPOSFRNWTNILLA-UHFFFAOYSA-N	297.398	4.410	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1nnc(CC(C)(C)C)s1	2105517	YFJQSDNMNIZJQL-LLVKDONJSA-N	297.468	4.282	0	40	CIAB	
Cc1ccccc1-c1cnn(-c2cccc(Cl)c2)c1N	2508457	KPOJDPHFYTXFEK-UHFFFAOYSA-N	283.762	4.083	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(C)c(F)c2)cc1C	5702167	BEFMTNTUEHUNJL-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
C[C@@H]1CC2(CCCC2)N(C(=O)N(C)C)c2ccc(F)cc21	6754722	GCZHPFCMZLVLLA-GFCCVEGCSA-N	290.382	4.134	0	40	CIAB	
O=C(Nc1ccc(-c2nccs2)cc1)c1ccccc1F	7684077	PFQTVWYBTMNKJB-UHFFFAOYSA-N	298.342	4.202	0	40	CIAB	
CC[C@H](C)c1ccc(NC(=O)c2cc(C)n(C)c2C)cc1	8051656	UQXITLMKIBBBJN-LBPRGKRZSA-N	284.403	4.408	0	40	CIAB	
Cc1nc(C)c(C(=O)Nc2ccccc2C(C)(C)C)s1	8392908	QGZQKNNOLBATGO-UHFFFAOYSA-N	288.416	4.310	0	40	CIAB	
O=C(Nc1ccc2scnc2c1)c1ccc(Cl)s1	10217452	PUBCYONAMXLMTN-UHFFFAOYSA-N	294.788	4.264	0	40	CIAB	
Cc1ccc(C(=O)NCCC2CCCCCC2)cc1	10542435	FJVHPBUOUSMFGQ-UHFFFAOYSA-N	259.393	4.085	0	40	CIAB	
O=Cc1cc2cccc(Cc3ccccc3)c2nc1Cl	13495524	NMPZJNNVBWUGFZ-UHFFFAOYSA-N	281.742	4.292	0	40	CIAB	
CC[C@H](C)NC(=O)N[C@H](C)c1ccc(Cl)cc1Cl	13745650	BEJIVQNAMPXSSW-DTWKUNHWSA-N	289.206	4.152	0	40	CIAB	
Cc1cccc(CN2C(=O)c3cccc4cccc2c34)c1	14214614	WCKUHRDVYKWMTD-UHFFFAOYSA-N	273.335	4.309	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)Nc1ccnc(Cl)c1	16428454	REINIUYAEROXTC-UHFFFAOYSA-N	282.130	4.032	0	40	CIAB	
C[n+]1c(/C=C\C=C\c2ccccc2)sc2ccccc21	17145618	ICSAXDKCCTYWSW-OWBBHAKYSA-N	278.400	4.452	0	40	CIAB	
CC[C@@H](C)c1nc(Cl)n(-c2ccc(Cl)cc2)n1	22125314	NACKOVGREJBNLH-MRVPVSSYSA-N	270.163	4.088	0	40	CIAB	
C[C@H]1CCc2ccccc2N1Cc1nc2ccccc2o1	24337205	HPDVINNJZJQHBE-ZDUSSCGKSA-N	278.355	4.169	0	40	CIAB	
CC1(C)[C@@H](/C=C/c2ccccc2)CC[C@]1(C)C(=O)O	36019054	JHNAXAWXCMJBGR-FPBOJHQQSA-N	258.361	4.227	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1c(F)cccc1Cl	36941689	ZYQRDCYCLNXTBI-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
Cc1cc(C)cc([C@@H](O)c2cccc(Br)c2)c1	37746043	GDFZOVRMJCGJAE-HNNXBMFYSA-N	291.188	4.148	0	40	CIAB	
C[C@H](NC(=O)CCc1ccc([C@@H]2C[C@@H]2C)o1)c1ccccc1	40012147	QWTFOKINFNBNHL-GRDNDAEWSA-N	297.398	4.213	0	40	CIAB	
CCc1ccc2nc(-c3ccc(OC)c(N)c3)sc2c1	62719992	CZZYGHGKIHMSCE-UHFFFAOYSA-N	284.384	4.117	0	40	CIAB	
C[C@@H](CCCC(C)(C)O)Cc1[nH]cnc1-c1ccccc1	65386143	BKXFPIIGUPUJBD-AWEZNQCLSA-N	286.419	4.197	0	40	CIAB	
O=C(O)[C@H](Sc1cccs1)c1cccc(Cl)c1	68592478	XVWXADZFAGKNBC-LLVKDONJSA-N	284.789	4.320	0	40	CIAB	in-vitro
CC(C)c1nccn1Cc1cccc(C(F)(F)F)c1	70423096	QBRFZGPNOMEBLJ-UHFFFAOYSA-N	268.282	4.074	0	40	CIAB	
Nc1cccc(-c2nc3ccccc3n2-c2ccccc2)c1	73739898	BQXYDEVDDVXFTE-UHFFFAOYSA-N	285.350	4.275	0	40	CIAB	
Fc1ccc2nc(Cl)c(Br)c(Cl)c2c1	95098206	GVESBVQBLOFVDQ-UHFFFAOYSA-N	294.938	4.443	0	40	CIAB	
CC(C)Cc1ccc(C(=O)C(Cl)(Cl)Cl)cc1	144998049	SIXSVSQAMMXRRO-UHFFFAOYSA-N	279.594	4.438	0	40	CIAB	
CN(C(=O)c1ccc(-c2ccccc2)cc1)C1CCCC1	183318493	QBZZDYJDKYXUST-UHFFFAOYSA-N	279.383	4.368	0	40	CIAB	
O=C(c1cc(Cl)cc(Cl)c1Cl)C(F)(F)F	308797450	IJTKIQWLULOOAH-UHFFFAOYSA-N	277.456	4.392	0	40	CIAB	
Cc1cccc(N2[C@H](C)C(=O)SC23CCCCC3)c1	42913	SDJWLZGSVGWNOL-CYBMUJFWSA-N	275.417	4.124	0	40	CIAB	
S=c1sc2c(s1)S[C@@H]1CC=C[C@@H]1S2	71409	NLJQLWTVZKGQKU-CRCLSJGQSA-N	262.471	4.434	0	40	CIAB	
O=C(N/C=C/c1ccccc1)OCc1ccccc1Cl	1388849	CTVLYXBFBLUGFN-ZHACJKMWSA-N	287.746	4.237	0	40	CIAB	
C[C@H]1C[C@H](NC(=O)c2ccccc2Cl)CC(C)(C)C1	3157851	SKPORSMEVKDTJC-RYUDHWBXSA-N	279.811	4.285	0	40	CIAB	
O=C(N[C@H]1CCCc2ccccc21)c1ccccc1Cl	3334600	GVHVHXBLCKMOBQ-INIZCTEOSA-N	285.774	4.147	0	40	CIAB	
O=C(COc1ccc(Cl)cc1)c1ccc(Cl)s1	3450793	QXWGKXFVMUQZLW-UHFFFAOYSA-N	287.167	4.317	0	40	CIAB	
CSc1cccc(NC(=O)Cc2ccc(C)c(C)c2)c1	3548748	UVMNMLJEUXJRBL-UHFFFAOYSA-N	285.412	4.207	0	40	CIAB	
CCN(CC)C[C@H]1CCCCCCCCCCC1=O	3593579	QRWPFCOKFVKQLA-MRXNPFEDSA-N	267.457	4.428	0	40	CIAB	
O=C(Nc1ccccc1)O[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12	4602432	BSSGYMIQTPTXKN-JZYAIQKZSA-N	271.360	4.060	0	40	CIAB	
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)/C=C/c1ccccc1)C2	5003792	BKLKCCUOVOUKDJ-JYVCNAGTSA-N	283.415	4.031	0	40	CIAB	
Cc1cc(N2CCCC2)c2ccc(C(F)(F)F)cc2n1	5553861	KPJDUAVOMLAEPX-UHFFFAOYSA-N	280.293	4.162	0	40	CIAB	
CCc1ccccc1NC(=O)CCCOc1ccc(C)cc1	5658606	AUORODKUMRHXCJ-UHFFFAOYSA-N	297.398	4.355	0	40	CIAB	
O=C(Cc1ccccc1)Cc1cccc(C(F)(F)F)c1	6096090	MHBVFQPMQKODRK-UHFFFAOYSA-N	278.273	4.060	0	40	CIAB	
O=C(O)[C@@H](Oc1cc(Cl)ccc1Cl)c1ccccc1	11798511	KPQSCXHTLWZXOP-ZDUSSCGKSA-N	297.137	4.198	0	40	CIAB	
C1=C2[C@@H](CCC1)[C@@H](CN1CCCCC1)O[C@@H]1CCCC[C@H]21	12658114	ZLGSKKXUVINAIN-NCXUSEDFSA-N	289.463	4.156	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1C(=O)/C=C/c1ccc(Cl)cc1	13596378	GLMYFZCREURSMH-RUNBWSAHSA-N	297.785	4.331	0	40	CIAB	
CN(C)c1cccc(Oc2ccc(C(F)(F)F)cc2N)c1	14629496	LLBGPSCSZOWNNH-UHFFFAOYSA-N	296.292	4.146	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1Cl	19074415	CUFWMSNNVJJSAZ-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
CC[C@H](Oc1cc(C)ccc1C)C(=O)N(C)c1ccccc1	19932075	GXHDRMIQNCNLIZ-KRWDZBQOSA-N	297.398	4.124	0	40	CIAB	
Fc1cccc(CNc2ccccc2C(F)(F)F)c1	21789870	YAMCOSLUVUTNMC-UHFFFAOYSA-N	269.241	4.457	0	40	CIAB	
CC[C@@]12C=CCN(CCc3c([nH]c4ccccc34)/C=C/1)C2	31841396	MSGYVJRBNLKUPF-UFUQCMIWSA-N	278.399	4.005	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](c2ccccc2)C2CC2)cc1C	32865699	KXNHKBKGIPAUCB-GOSISDBHSA-N	279.383	4.185	0	40	CIAB	
CCc1ccc(C(=O)c2ccccc2Br)cc1	34976679	UETFDBLPQUNDGD-UHFFFAOYSA-N	289.172	4.243	0	40	CIAB	
C[C@@H](NC(=O)C[C@H]1C=CCC1)c1ccc(C(F)(F)F)cc1	40071855	MLCRPHGCSNYWFK-NEPJUHHUSA-N	297.320	4.239	0	40	CIAB	
CCN(c1cc(C)c(Br)cn1)C1CCCCC1	42783505	IPLCSOSBBNQFIZ-UHFFFAOYSA-N	297.240	4.312	0	40	CIAB	
O=C(O)c1cc(Cl)ccc1SC1CCCC1	62829111	QFUITKDUTIAALK-UHFFFAOYSA-N	256.754	4.073	0	40	CIAB	in-vitro
CC(C)C[C@H]1CCCCN1C(=O)c1csc(C(C)C)n1	75110731	CXVALNOKPQNEPV-CYBMUJFWSA-N	294.464	4.307	0	40	CIAB	
Cc1noc(C)c1N(C)C(=O)Nc1ccc(C(C)C)cc1	79059387	QJRPTKXXHAPICD-UHFFFAOYSA-N	287.363	4.083	0	40	CIAB	
Fc1ccc2nc(Cl)c(Cl)c(Cl)c2c1	95098205	FXGKMGXKGAXZBH-UHFFFAOYSA-N	250.487	4.334	0	40	CIAB	
C[C@H]1C[C@@H](C)CN(c2ccc(Br)c(F)c2)C1	95915912	YJUHEPPSAHSNAC-AOOOYVTPSA-N	286.188	4.071	0	40	CIAB	
C/C(=C\C(=O)N(C)C1CCC(C)CC1)c1ccccc1	96297990	ZOFHJPPYCBCFID-FYWRMAATSA-N	271.404	4.127	0	40	CIAB	
O=C(Cc1cccc(Cl)c1)NC1CCCCCCC1	222880671	UABRODLNBSJVLN-UHFFFAOYSA-N	279.811	4.112	0	40	CIAB	
Nc1ccc(C(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1	226296898	QJQVHOOSGVXMEY-UHFFFAOYSA-N	285.346	4.071	0	40	CIAB	
O=C(NC1CCCCC1)O[C@@H]1CC[C@H]2CCCC[C@H]2C1	254557124	HSTBSBDUGZHKMC-IJEWVQPXSA-N	279.424	4.404	0	40	CIAB	
C[C@H](Cl)C(=O)c1ccc(C(F)(F)F)c(Cl)c1	309159169	YNEDZEMPHHAPSV-YFKPBYRVSA-N	271.065	4.169	0	40	CIAB	
C[C@@H](Cl)C(=O)c1ccc(Cl)cc1C(F)(F)F	380657247	UJLHWNHTLYXPGN-RXMQYKEDSA-N	271.065	4.169	0	40	CIAB	
CCc1ccc(/C=C2\C(=O)N(CC)c3ccccc32)cc1	409110119	RPAGCERUHDBLQH-LGMDPLHJSA-N	277.367	4.156	0	40	CIAB	
O=C(Nc1ccccc1)Nc1ccc(Cl)nc1Cl	480133	SIILQSMDIVOCOH-UHFFFAOYSA-N	282.130	4.032	0	40	CIAB	
CCOc1ccc(CNc2ccc(Cl)cc2)cc1	516837	MOWIKKCLINMMGW-UHFFFAOYSA-N	261.752	4.351	0	40	CIAB	
CSc1ccc(C(=O)c2ccc(SC)cc2)cc1	1583088	ZBIAQUSSQDJCSS-UHFFFAOYSA-N	274.410	4.361	0	40	CIAB	
C[C@@H](N)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1	1748036	YFIZFZIGRLVARQ-MLGOLLRUSA-N	259.780	4.014	0	40	CIAB	
CC1=CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3[C@@H]2C1	4024696	KQDDHWGHKMLCGS-CRFBAAHOSA-N	278.399	4.053	0	40	CIAB	
CN1CCC[C@H]1/C=C/COc1ccc(Cl)c(Cl)c1	4108553	HBVXCBLOJOADGW-TZNOJPMFSA-N	286.202	4.023	0	40	CIAB	
O=C1c2ccccc2C[C@@]12N=NC[C@@H]2c1ccc(Cl)cc1	5685410	SVPKBWHZZYHEDC-WBVHZDCISA-N	296.757	4.067	0	40	CIAB	
Cc1cc(NC(=O)Nc2ccc(F)cc2)c2ccccc2n1	6044105	LNIHAMGNOIKRMR-UHFFFAOYSA-N	295.317	4.326	0	40	CIAB	
CCCNCc1cccc(OCC)c1OCc1ccccc1	6430986	LGGIETVVKJNEPR-UHFFFAOYSA-N	299.414	4.164	0	40	CIAB	
CCCc1cc(C(=O)Nc2nc3ccccc3[nH]2)sc1C	6971273	SMGPPCHTBGMPLW-UHFFFAOYSA-N	299.399	4.138	0	40	CIAB	
CSc1cccc(NC(=O)NCCC2=CCCCC2)c1	13320120	GHVKZGWXFYPVKJ-UHFFFAOYSA-N	290.432	4.421	0	40	CIAB	
CC(=O)N(c1ccccc1)c1nc(-c2ccccc2)cs1	27028385	YUCDFDWDSNVJKO-UHFFFAOYSA-N	294.379	4.495	0	40	CIAB	
CC(C)c1nc2cc(NC(=O)C[C@@H]3C=CCC3)ccc2o1	33216862	NIFPOKVKZHIKEY-GFCCVEGCSA-N	284.359	4.246	0	40	CIAB	
Cc1ccc(S(=O)(=O)Cc2cccc3ccccc23)cc1	43850159	DACOFHCMXMVPLS-UHFFFAOYSA-N	296.391	4.122	0	40	CIAB	
Cc1cc(F)ccc1C(=O)c1ccc(F)c(Cl)c1	62791735	FWWIJLFHDRJGTB-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CCCN1CCCC[C@@H]1c1cccnc1N[C@@H](C)CC	72213425	RFGGRYKJUZNIIN-GOEBONIOSA-N	275.440	4.229	0	40	CIAB	
CC[C@@H](C)Nc1ncccc1[C@@H]1CCCCN1C(C)C	72213427	XDNGZZLWWCNZMK-ZBFHGGJFSA-N	275.440	4.227	0	40	CIAB	
CC(C)c1ccc(CNC(=O)c2cc(F)ccc2F)cc1	72331764	MRHNJDUTPFAINN-UHFFFAOYSA-N	289.325	4.018	0	40	CIAB	
Cc1ccc([C@H](O)CN[C@@H](C)c2ccccc2Cl)cc1	76082211	PSZICKGQVHJBIS-SUMWQHHRSA-N	289.806	4.033	0	40	CIAB	
CC1(C)CCc2[nH]c3c(Br)cccc3c2C1	83728984	ZXVKGNNQSOWNAL-UHFFFAOYSA-N	278.193	4.445	0	40	CIAB	
CC1=C[C@H](C)[C@@H](COC(=O)Nc2ccccc2)[C@H](C)C1	101120251	WRTSBCJINMXFGX-SQWLQELKSA-N	273.376	4.474	0	40	CIAB	
Cc1ccc(N[P@@](C)(=O)Oc2ccccc2F)cc1	103437738	BUFLMTMYKNEVRD-IBGZPJMESA-N	279.251	4.448	0	40	CIAB	
CCCCn1c(C)c(C=O)c2cc(OCCC)ccc21	217770670	AHGGOMXTFWGVSU-UHFFFAOYSA-N	273.376	4.351	0	40	CIAB	
CCCCN1c2cc(OC)c(C=O)cc2C(C)=CC1(C)C	223182298	MGFAVPWFDFGEFP-UHFFFAOYSA-N	287.403	4.310	0	40	CIAB	
CCCCC[C@](C)(OCC)C(=O)Nc1ccc(OC)cc1	225701896	BYIKHZTZFFDIHH-KRWDZBQOSA-N	293.407	4.009	0	40	CIAB	
CC[C@H](NC(=S)Nc1ccncc1)c1ccc(C)c(C)c1	225712924	RGUFBZMKTDEYBE-INIZCTEOSA-N	299.443	4.136	0	40	CIAB	
CCc1ccccc1NC(=O)c1conc1-c1ccccc1	225870970	BYCBNJREGOLCEL-UHFFFAOYSA-N	292.338	4.156	0	40	CIAB	
COc1cc(Cl)c(C)cc1NC(=O)Nc1ccccc1	7512	KFJIGFASWSVROL-UHFFFAOYSA-N	290.750	4.301	0	40	CIAB	
O=C(CCCc1ccccc1)N[C@H]1CCCc2ccccc21	1021578	OMGYUNMQLTZBOZ-IBGZPJMESA-N	293.410	4.203	0	40	CIAB	
O=C1c2ccccc2C(Cl)=C(Cl)C1(Cl)Cl	1728914	DMESYGCAHWHFCS-UHFFFAOYSA-N	281.953	4.203	0	40	CIAB	
Cc1ccc(C(=O)OCc2nc3ccccc3s2)c(C)c1	3248667	VRYBZISNXAIXDO-UHFFFAOYSA-N	297.379	4.270	0	40	CIAB	
C1=CC[C@@H]2[C@H](C1)CN1CCCc3c([nH]c4ccccc34)[C@H]21	4026709	XGOIUNFXMAIFSF-LPMFXHHGSA-N	278.399	4.053	0	40	CIAB	biogenic
COc1ccc(/C=C/c2nc3ccccc3o2)cc1OC	4336717	KEINZEMTKUNPNO-CSKARUKUSA-N	281.311	4.015	0	40	CIAB	
COc1ccc(OC)c(/C=C\c2ccc3ccccc3n2)c1	5159109	FNNVRMHMGYUWAR-NTMALXAHSA-N	291.350	4.422	0	40	CIAB	
Cc1ccc(NC(=O)CCSc2ccc(C)cc2)cc1	5191400	JKXVBFKDFZPKMD-UHFFFAOYSA-N	285.412	4.424	0	40	CIAB	
Cc1cc(C)c(C(=O)N[C@@H](C)c2ccccc2)cc1C	5378858	DULRGGVBOHUIPS-HNNXBMFYSA-N	267.372	4.103	0	40	CIAB	
CC(C)(C)C(=O)Nc1ccc(OCc2ccccc2)cc1	5726572	LNCWQDJHJCQXFI-UHFFFAOYSA-N	283.371	4.250	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2cc3c(s2)CCC3)c1	7599140	WXUOZUFJNMUIAG-UHFFFAOYSA-N	271.385	4.106	0	40	CIAB	
Cc1ccc2occ(CC(=O)Oc3ccc(F)cc3)c2c1	8917312	ILWGHBJYQBHNNA-UHFFFAOYSA-N	284.286	4.028	0	40	CIAB	
COc1cccc2cc(C(=O)Nc3cc(C)cc(C)c3)oc12	8960618	HLQBTAGHHXKPQU-UHFFFAOYSA-N	295.338	4.311	0	40	CIAB	
Cc1cccnc1NC(=O)C1CCC(C(C)(C)C)CC1	12740885	XCMIXYNWVJGMLT-UHFFFAOYSA-N	274.408	4.181	0	40	CIAB	
O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccoc1	12759273	WOOOLUUONCUEGS-UHFFFAOYSA-N	275.307	4.103	0	40	CIAB	
CCc1ccc([C@H]2SCC(=O)N2C2CCCCC2)cc1	19927466	SFABWTVQXUEQEM-QGZVFWFLSA-N	289.444	4.156	0	40	CIAB	
CN(c1ccc(C(F)(F)F)cc1N)C1CCCCC1	20545009	YUUCAPFOMMGTHY-UHFFFAOYSA-N	272.314	4.057	0	40	CIAB	
COc1ccc(OC)c(CNCCCCCCC(C)C)c1	21787450	AYNORVKTRDLODO-UHFFFAOYSA-N	293.451	4.400	0	40	CIAB	
c1ccc(-c2ccc(OCC[C@H]3CCCNC3)cc2)cc1	42773087	LROHDQHRQYYWSI-MRXNPFEDSA-N	281.399	4.122	0	40	CIAB	
CC[C@@H](C)c1cc(Cl)ccc1OC[C@H]1CCCNC1	42775416	DHJYVAMVKRJPMS-OLZOCXBDSA-N	281.827	4.232	0	40	CIAB	
Cc1ccc(C(=O)CCC(=O)Nc2ccccc2F)c(C)c1	49904889	AUZXNLOHUQIQKC-UHFFFAOYSA-N	299.345	4.044	0	40	CIAB	
CCCCc1ccc(C(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1	95633983	VGYDAQOGWYLUPM-HOTGVXAUSA-N	288.387	4.103	0	40	CIAB	
Cc1ccc(C(=O)c2ccccc2OC(F)(F)F)cc1	95917409	FQBXXNPIRJTMHZ-UHFFFAOYSA-N	280.245	4.125	0	40	CIAB	
Fc1ccc(-c2nc(-c3ccccc3)[nH]c2S)cc1	100028659	RKAREOCZSSMGEH-UHFFFAOYSA-N	270.332	4.172	0	40	CIAB	
Cc1ccc(C[C@@H](Sc2ccccc2)C(=O)O)cc1C	225034900	VOVIRWVSLNMPSB-MRXNPFEDSA-N	286.396	4.091	0	40	CIAB	
Cc1cc(C)c(C(=O)N[C@@H](C)c2ccccc2C)cc1C	225651729	MUIPMRXRXRFKTO-INIZCTEOSA-N	281.399	4.411	0	40	CIAB	
CCCC(CCC)C(=O)c1ccc(C(=O)OC)cc1C	575362495	RAZDSLKRTDOAHM-UHFFFAOYSA-N	276.376	4.181	0	40	CIAB	
COc1cccc(OC(C)(C)Cc2ccccc2)c1	1705345	XLQCDZZPAMXKHP-UHFFFAOYSA-N	256.345	4.095	0	40	CIAB	
c1ccc2cc(C3OCC4(CCCC4)CO3)ccc2c1	1722312	MTCCYVAFVUGUJP-UHFFFAOYSA-N	268.356	4.446	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=S)NC1CCCCC1	3288509	COOUAMQDSJXTQI-UHFFFAOYSA-N	282.840	4.268	0	40	CIAB	
CC[C@@H]1CSC(Nc2ccc(Cl)c(Cl)c2)=N1	3885647	GBJUVUCRKGNZJC-SSDOTTSWSA-N	275.204	4.287	0	40	CIAB	
COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@H]2C(=O)CCC[C@@H]21	4533315	LBAYNOKNHRPLGW-BRSBDYLESA-N	284.399	4.120	0	40	CIAB	
Cc1csc(NC(=O)c2cc(Cl)cc(Cl)c2)n1	4950279	VBXKPUZDYFDGEY-UHFFFAOYSA-N	287.171	4.011	0	40	CIAB	
C[C@@H]1CCCC[C@@H]1NC(=S)Nc1ccc(Cl)cc1	6794928	DNSKFXRZTNKOMW-MFKMUULPSA-N	282.840	4.205	0	40	CIAB	
CCc1ccc(-c2cn3nc(C(C)C)sc3n2)cc1	7994986	RMCPSRHIBUNLMI-UHFFFAOYSA-N	271.389	4.144	0	40	CIAB	
C[C@@H](NC(=S)Nc1ccccc1Cl)c1ccccc1	13787107	WILNYZVSSRPWJB-LLVKDONJSA-N	290.819	4.388	0	40	CIAB	
CCOc1ccccc1NC(=S)NC1CCCCCC1	13818448	WBLPBTPBOMGVSY-UHFFFAOYSA-N	292.448	4.095	0	40	CIAB	
Cc1cccc(NC(=O)N[C@@H]2CCCc3ccccc32)c1	15952139	CMNHXYAZDZPGGI-QGZVFWFLSA-N	280.371	4.194	0	40	CIAB	
CC(C)(C)c1ccc(/C=C2\SC(=S)N=C2O)cc1	17007863	VSDUUCKOLAQMBN-FLIBITNWSA-N	277.414	4.313	0	40	CIAB	in-vitro
O=C(c1ccccc1)[C@H]1CC=CC[C@H]1C(=O)c1ccccc1	18272552	VJAXJFWMMZTLLB-HDICACEKSA-N	290.362	4.335	0	40	CIAB	
CCOc1cc(/C=C/c2nc3ccccc3o2)ccc1O	23986978	HYPORKQHJVPXOR-CSKARUKUSA-N	281.311	4.103	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(C)cc1C)c1ccc(OC)cc1	25512924	CTPYNYIPQMJKTR-SFHVURJKSA-N	297.398	4.193	0	40	CIAB	
CNCC[C@H](c1cccs1)c1ccc(O)c2ccccc12	35567295	OJXMJLCWKLPCHB-INIZCTEOSA-N	297.423	4.348	0	40	CIAB	in-vitro
O=C(O)c1cc(Cl)ccc1Oc1cccc(Cl)c1	39252771	KDMGEYNUMSEUKR-UHFFFAOYSA-N	283.110	4.484	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc3oc(C(C)C)nc3c2)o1	40081684	IFLSXWPJKFJMAW-UHFFFAOYSA-N	284.315	4.105	0	40	CIAB	
Cc1cc(NC(=O)Nc2cccc(Cl)c2)ccc1F	44845051	YMZOYCXJESYWOP-UHFFFAOYSA-N	278.714	4.432	0	40	CIAB	
Cc1ccc(C)c(C(=O)c2cnc3ccccc3c2)c1	45028978	VWDGEKQDENSQKA-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
C[C@H]1CCCC[C@@H]1OCCSc1ncc2ccccn12	59124113	HYSNQGFAPUPNFC-ZFWWWQNUSA-N	290.432	4.022	0	40	CIAB	
CC(C)c1ccc(SCc2nnc(C3CC3)o2)cc1	63536791	VUMRHWZJRHXFAU-UHFFFAOYSA-N	274.389	4.363	0	40	CIAB	
CCCC[C@H]1CCC[C@@H]1NCc1noc2c1CCCC2	95941284	VRISOXIEIITXNR-ZFWWWQNUSA-N	276.424	4.002	0	40	CIAB	
Cc1cc(NC(=O)c2cc3ccccc3o2)ccc1F	111480950	HCYKWUUEQKAASK-UHFFFAOYSA-N	269.275	4.133	0	40	CIAB	
CCCN1c2cc(F)c(C=O)cc2[C@H](C)CC1(C)C	113808742	AHICXGUTBDQLQD-LLVKDONJSA-N	263.356	4.140	0	40	CIAB	
CCCNCc1cc(C)n([C@H](C)c2ccccc2)c1C	223677495	LRPPJCJQVCYYJC-OAHLLOKOSA-N	270.420	4.214	0	40	CIAB	
c1ccc(CSc2nnc3sc4ccccc4n23)cc1	90519	HPIWWGFHNDQKLM-UHFFFAOYSA-N	297.408	4.236	0	40	CIAB	
Cc1cnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1	368301	NYTAHUZJQJQPHF-UHFFFAOYSA-N	287.171	4.011	0	40	CIAB	
O=C(O)c1ccccc1Cc1ccc(F)c2ccccc12	1722305	OHVSTMNYOCSAFF-UHFFFAOYSA-N	280.298	4.268	0	40	CIAB	
Cc1cc(O)c(C(C)C)cc1NC(=O)/C=C/c1ccccc1	3075916	AHLUWZRBZWNOGW-MDZDMXLPSA-N	295.382	4.476	0	40	CIAB	
O=Cc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1	3268182	NRMAEFLPESWJAK-UHFFFAOYSA-N	294.137	4.058	0	40	CIAB	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)OC(=O)CC[C@@H]12	5029077	OXLWUQRYCMJFSG-BQGCOEIASA-N	264.409	4.325	0	40	CIAB	biogenic
O=C(O)[C@H](Sc1nccc2ccccc12)c1ccccc1	5338479	NDMNAKXCGBQMEC-OAHLLOKOSA-N	295.363	4.153	0	40	CIAB	
CC(C)Cn1c(-c2csc(C(C)C)c2)n[nH]c1=S	6493089	AUJDGTAHXHTKIE-UHFFFAOYSA-N	281.450	4.449	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1cccc2ncccc12	8744639	UKBXRFVSUJPTQC-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
c1csc([C@@H](Nc2ncnc3sccc23)C2CC2)c1	9364558	BUQOYABDBUXKJD-LBPRGKRZSA-N	287.413	4.316	0	40	CIAB	
Cc1cc(CSc2cc(C)nc3ccccc23)on1	12536404	ODZITTYRFHLMEI-UHFFFAOYSA-N	270.357	4.132	0	40	CIAB	
CCCCN(CC)C(=O)c1ccc2[nH]c(C)c(C)c2c1	13006321	MQDXLZBJXWPJEU-UHFFFAOYSA-N	272.392	4.047	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=S)Nc2ccccc2F)cc1	13816104	IFTUDRLVFLVHPN-GFCCVEGCSA-N	288.391	4.182	0	40	CIAB	
Cc1c(N)cccc1C(=O)Nc1cccc(Cl)c1Cl	20194653	RIEUCUJZAMITBD-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CN(C(=O)/C(=C/c1ccco1)c1ccccc1)C1CCCC1	20485098	IOFYGSOSYWOVGM-NBVRZTHBSA-N	295.382	4.221	0	40	CIAB	
C[C@H]1CCCC[C@@H]1NC(=O)CCCc1c[nH]c2ccccc12	21875405	PZPBHZDNVYWHPN-YOEHRIQHSA-N	298.430	4.186	0	40	CIAB	
Clc1ccc(-n2c(Cl)nc3c2CCCC3)cc1	22126221	AWTLYNHPINTWBT-UHFFFAOYSA-N	267.159	4.058	0	40	CIAB	
CC[C@H](NC(=O)CSc1ccc(C)cc1)c1ccccc1	22526478	SXYQTDOAKYGDQL-KRWDZBQOSA-N	299.439	4.355	0	40	CIAB	
CC(C)c1ccccc1NC(=O)Cc1ccc2c(c1)CCC2	23125330	LPZDXLLUWOZRDX-UHFFFAOYSA-N	293.410	4.480	0	40	CIAB	
COc1ccc(C)cc1[C@@H](C)Nc1ncnc2ccsc12	28624942	NGGMZDUALVKZBH-LLVKDONJSA-N	299.399	4.181	0	40	CIAB	
OC1=Nc2c(ncn2-c2ccccc2)[C@@H](c2cccs2)C1	31820587	YOYAECGTWBIABD-GFCCVEGCSA-N	295.367	4.057	0	40	CIAB	
CC(C)CCC[C@H](C)NC(=O)Cc1c(F)cccc1Cl	32564220	TUUURGMWMDTQTQ-LBPRGKRZSA-N	299.817	4.353	0	40	CIAB	
CCCCCNC(=O)Nc1c(C)cc(C)cc1Cl	32862269	BHZUBAKZZQVEHS-UHFFFAOYSA-N	268.788	4.269	0	40	CIAB	
C[C@@H](Cc1cccc(C(F)(F)F)c1)NCc1ccccc1	33829087	FSLXHGVLOIOQJK-ZDUSSCGKSA-N	293.332	4.426	0	40	CIAB	
Cc1ccccc1-c1nnc(Nc2ccccc2)s1	34925534	GJCSNPQVTICGOL-UHFFFAOYSA-N	267.357	4.257	0	40	CIAB	
C[C@H](O)c1ccc(Oc2ccc(Br)cc2)cc1	35632196	SFJUQOXPLWPNJH-JTQLQIEISA-N	293.160	4.295	0	40	CIAB	in-vitro
Cc1noc(-c2ccccc2)c1C(=O)Nc1ccc(F)cc1	35671450	XCAFIWIAGHLQSI-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
Cc1cc(Cl)ccc1-c1ccc(C(=O)N2CCCC2)o1	45954198	NNGDDBKXJLTBPU-UHFFFAOYSA-N	289.762	4.144	0	40	CIAB	
CC1=C/C(=C2\Nc3ccc(F)cc3N2C(C)C)C=CC1=N	52125003	FVMIULYMSBCPPA-AAFSMTHXSA-N	283.350	4.213	0	40	CIAB	
Cc1csc(CCN[C@H]2C[C@H](C)CC[C@@H]2C(C)C)n1	57399315	IGJYTZIZJCDPIS-YUELXQCFSA-N	280.481	4.044	0	40	CIAB	
CCCn1c(SCC)nnc1-c1ccc(Cl)cc1	72204934	MCYXHUKIWKNRJH-UHFFFAOYSA-N	281.812	4.121	0	40	CIAB	
Cc1[nH]c(=S)ccc1[C@@H]1CCCN1C(=O)c1ccccc1	72218387	XQEYDBAYXUJPNF-HNNXBMFYSA-N	298.411	4.030	0	40	CIAB	
Clc1ccc(CNCc2cccs2)c2ncccc12	95415394	JPPHMWOPNXQGGW-UHFFFAOYSA-N	288.803	4.240	0	40	CIAB	
Cc1ccc(-c2noc(/C=C/c3ccc(O)cc3)n2)cc1F	97102664	XCMNMIBSXZBEDT-WEVVVXLNSA-N	296.301	4.060	0	40	CIAB	
CCCCN1CCC[C@H]1c1ccc(N[C@H](C)CC)nc1	108368644	PCGQIUDEOIVOLH-ZBFHGGJFSA-N	275.440	4.229	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)[C@@H](C)Oc1ccccc1C	224413892	OYIXMGAQEGFKEE-CVEARBPZSA-N	291.435	4.095	0	40	CIAB	
Nc1ccc2oc(/C=C/c3ccc(Cl)cc3)nc2c1	226249894	WUUNVHMNOQOSKC-FPYGCLRLSA-N	270.719	4.234	0	40	CIAB	
CCc1ccc(CNC(=S)c2ccc(C)cc2)cc1	408578279	XCIOFBMGFPVBHS-UHFFFAOYSA-N	269.413	4.023	0	40	CIAB	
COC(=O)CCCC(=O)c1cccc(-c2ccccc2)c1C	575358379	JGJLNVFYDSQXAB-UHFFFAOYSA-N	296.366	4.188	0	40	CIAB	
C[C@H](CC(=O)c1ccc2c(c1)OCO2)CC(C)(C)C	575358654	XVKGMGNZLORUAM-LLVKDONJSA-N	262.349	4.060	0	40	CIAB	
CCc1ccc2[nH]c(C(C)C)c(C(C)C)c(=O)c2c1	685938776	XMYXCOHVSHAPLM-UHFFFAOYSA-N	257.377	4.337	0	40	CIAB	
COc1ccccc1Nc1ncnc2sc(C)c(C)c12	215461	SNGMRSKXWHZELW-UHFFFAOYSA-N	285.372	4.060	0	40	CIAB	
Oc1ccc(Nc2nc(-c3cccs3)cs2)cc1	295955	CYHUWUQCNGKSKF-UHFFFAOYSA-N	274.370	4.321	0	40	CIAB	
CC(C)(C)Nc1c(-c2ccc(F)cc2)nc2ccccn12	320115	QAANPAKKIOFEDY-UHFFFAOYSA-N	283.350	4.351	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1C	362071	DWPKJOVSHMCNDM-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
O=C(Nc1ccccn1)c1ccccc1Oc1ccccc1	1022057	ABEBNJCFXGYXGR-UHFFFAOYSA-N	290.322	4.126	0	40	CIAB	
CC(C)(C)OC(=O)C(c1ccccc1)c1ccccc1	1555267	HPPHTROHWKIVFA-UHFFFAOYSA-N	268.356	4.160	0	40	CIAB	
Cc1cc(C)c(C)c(OC(=O)Nc2ccccc2F)c1	1752761	MXEOPTGMDVFVPR-UHFFFAOYSA-N	273.307	4.362	0	40	CIAB	
CCCCCCNC(=O)Nc1ccc(Cl)cc1	3152293	MFMVWTJACZQRQJ-UHFFFAOYSA-N	254.761	4.042	0	40	CIAB	
CCC[C@@](C)(C(C)=O)C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	3846418	NJPSIRBHIZWYBR-IIVZCXTMSA-N	296.451	4.386	0	40	CIAB	
CC1CCN(CC23CC4C[C@H](CC[C@H](C4)C2)C3)CC1	5043904	DQEIRLLLNVSEHK-OQSMONGASA-N	261.453	4.325	0	40	CIAB	
CSc1cccc2sc(NC(=O)C(C)(C)C)nc12	5299256	CPWGQLMCRIROND-UHFFFAOYSA-N	280.418	4.003	0	40	CIAB	
Cc1ccc(SCC(=O)Nc2ccc(Cl)cc2)cc1	5573284	CVWVOSHHHSQWJI-UHFFFAOYSA-N	291.803	4.379	0	40	CIAB	
S=C(Nc1cccc2ccccc12)N1CCCCC1	6576456	MHWDXJPQLXCRPJ-UHFFFAOYSA-N	270.401	4.023	0	40	CIAB	
Fc1ccccc1NC(=S)NCCC1=CCCCC1	7520495	BETGLWDRXOXGFZ-UHFFFAOYSA-N	278.396	4.003	0	40	CIAB	
O=C(Nc1ccc(SC(F)F)cc1)[C@H]1CC=CCC1	9445933	WWZUVDVDGLILEY-JTQLQIEISA-N	283.343	4.296	0	40	CIAB	
O=C(Nc1nc(-c2ccccc2)cs1)c1ccsc1	14019161	RPNIVCTXVFKQLH-UHFFFAOYSA-N	286.381	4.124	0	40	CIAB	
c1nc(NCC23CC4CC(CC(C4)C2)C3)c2sccc2n1	14075310	XFMSZUSIXOLCLG-UHFFFAOYSA-N	299.443	4.320	0	40	CIAB	
C[C@H](Oc1ccc(F)cc1)c1nc2cc(Cl)ccc2[nH]1	21658929	BZDHQRYIRHVRRO-VIFPVBQESA-N	290.725	4.495	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2cc(F)ccc2F)cc1	22564136	YZDLSORNZWGPRA-UHFFFAOYSA-N	275.298	4.341	0	40	CIAB	
CCCOc1ccccc1CNc1ccccc1C	32108807	ZPNBDJNCNOELTP-UHFFFAOYSA-N	255.361	4.396	0	40	CIAB	
CC[C@@H](C)c1ccccc1OCc1ccoc1C(=O)O	37333244	JTIUJDPMBPJAAP-LLVKDONJSA-N	274.316	4.070	0	40	CIAB	
COc1ccc(OC)c(C(=O)C[C@@H](C)CC(C)(C)C)c1	37353775	PNOCQMYHYCYRIT-GFCCVEGCSA-N	278.392	4.349	0	40	CIAB	
CCc1ccc([C@@H](O)c2cccc(Br)c2)cc1	38841701	IMPAHAAQZMNZHW-OAHLLOKOSA-N	291.188	4.093	0	40	CIAB	
CCOc1ccc([C@@H](O)c2ccc(Cl)c(Cl)c2)cc1	40244470	SJJJTXKMMIACFW-OAHLLOKOSA-N	297.181	4.474	0	40	CIAB	
c1ccc2c(c1)SCC[C@@H]2Nc1ncnc2ccccc12	43535819	WXHDHJUBQCTTIR-HNNXBMFYSA-N	293.395	4.279	0	40	CIAB	
Clc1ccc(OCCCOc2ccccc2)cc1	70243889	WGYNEWAYLKGODN-UHFFFAOYSA-N	262.736	4.188	0	40	CIAB	
CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)Nc1ccccc1	72207624	FRTMUAFTZSQIDY-HIFRSBDPSA-N	292.423	4.036	0	40	CIAB	
CCCCC(=O)Nc1ccc(CNc2ccccc2)cc1	72311622	KEHGDQSCZMCPRZ-UHFFFAOYSA-N	282.387	4.427	0	40	CIAB	
Clc1cc(Cl)c2oc(-c3ccncc3)nc2c1	73638680	VYQVDTZTRGJBDE-UHFFFAOYSA-N	265.099	4.197	0	40	CIAB	
CC1(C)CCN(C(=O)c2cccs2)c2ccccc21	96192598	SFWWLLUNPWZGAH-UHFFFAOYSA-N	271.385	4.076	0	40	CIAB	
CC1=C[C@@H](C)[C@H]2CO[C@@H](c3ccc(N(C)C)cc3)[C@@H]1[C@H]2C	138944676	YCEDBHNMTCHTON-UZWKBMAFSA-N	285.431	4.288	0	40	CIAB	
CC[C@@H](NC(=O)C1CCCC1)c1ccc(C)c(C)c1	224017251	HXWPLHIGIFKKDA-MRXNPFEDSA-N	259.393	4.061	0	40	CIAB	
CCCOC(=O)c1ccc(Nc2ccc(C)cc2C)c(N)c1	225418209	OXLYPDBWYZSINZ-UHFFFAOYSA-N	298.386	4.196	0	40	CIAB	
COc1cccc(Oc2ccc(C(=O)c3ccco3)cc2)c1	408622379	PXLWLASGAOSUDU-UHFFFAOYSA-N	294.306	4.312	0	40	CIAB	
O=C(Nc1c(Cl)cc(Cl)cc1Cl)C(F)(F)F	482608	JVIDMFVZLUPUGW-UHFFFAOYSA-N	292.471	4.148	0	40	CIAB	biogenic
Cc1ccc(C)c(NC(=O)/C=C/c2ccc(F)cc2)c1	512651	LSSMMQSZLAOPTR-JXMROGBWSA-N	269.319	4.094	0	40	CIAB	
CCOc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccco1	522909	YLKCOZWAUYCKGB-UHFFFAOYSA-N	297.354	4.192	0	40	CIAB	
Cc1ccccc1NC(=O)COc1ccc2ccccc2c1	1473225	FNUJWILMPROSSY-UHFFFAOYSA-N	291.350	4.166	0	40	CIAB	
CSc1ccccc1C(=O)CCc1ccc(F)cc1	2517380	ZKRSWUUEFQXCSK-UHFFFAOYSA-N	274.360	4.363	0	40	CIAB	
c1ccc2sc(-c3ccc4[nH]ncc4c3)cc2c1	2526940	ZVLIUJUEWWITKD-UHFFFAOYSA-N	250.326	4.445	0	40	CIAB	
CC(C)c1ccc(C(=O)CCCCCC(=O)O)cc1	2579948	NCRHIJGQOZMBKD-UHFFFAOYSA-N	262.349	4.028	0	40	CIAB	
CC1=C[C@H](C)[C@@H]2CO[C@H](c3ccc(N(C)C)cc3)[C@H]1[C@H]2C	3999233	YCEDBHNMTCHTON-WLKGZBLQSA-N	285.431	4.288	0	40	CIAB	
CC(C)Cc1nn2cc(-c3ccc(Cl)cc3)nc2s1	5182396	FIUXUFOXJDGZCI-UHFFFAOYSA-N	291.807	4.310	0	40	CIAB	
FC(F)(F)c1ccc(Sc2nc3ccccc3[nH]2)nc1	5387688	OUBZMVZQCVXZFI-UHFFFAOYSA-N	295.289	4.128	0	40	CIAB	
Cc1ccccc1NC(=S)NC1CCCCCCC1	5559585	VALQSQQULCWUPW-UHFFFAOYSA-N	276.449	4.394	0	40	CIAB	
CC(=O)[C@H]1CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C	6761620	HREDZMAPXFYEQW-CENDIDJXSA-N	298.426	4.454	0	40	CIAB	
CCCCCNCc1cc(Cl)c(OCC)c(OCC)c1	7261239	JTYFXBVWHIGGFU-UHFFFAOYSA-N	299.842	4.417	0	40	CIAB	
CN(Cc1ccc(Cl)s1)c1ncnc2sccc12	8120315	VXCPZWVKVOUGHH-UHFFFAOYSA-N	295.820	4.043	0	40	CIAB	
C[C@@H]1CCc2c(C(=O)N[C@H](C)c3ccccc3)csc2C1	11689776	DNXLHMQRTPEMBR-CHWSQXEVSA-N	299.439	4.364	0	40	CIAB	
O=C(O)[C@@H](Oc1ccc(Cl)c(Cl)c1)c1ccccc1	11798772	CAZXRHGXWHLFSR-ZDUSSCGKSA-N	297.137	4.198	0	40	CIAB	
CC[C@@H](C)[C@@H](C(=O)NCc1ccc(C)cc1)c1ccccc1	14169065	UBLPKAMVSNJIEX-VQIMIIECSA-N	295.426	4.441	0	40	CIAB	
Nc1cc(Br)ccc1Oc1ccccc1Cl	14630956	VKWNPPBWLTYSFW-UHFFFAOYSA-N	298.567	4.477	0	40	CIAB	
Fc1c(Cl)cccc1NC(=S)Nc1ccccc1	16318532	FMAWSZKNLPTCMZ-UHFFFAOYSA-N	280.755	4.288	0	40	CIAB	
Cc1ccc(OCCC(C)C)c(Br)c1	19230690	MCICLQPEWBZQOZ-UHFFFAOYSA-N	257.171	4.182	0	40	CIAB	
Cc1ccc(-c2n[nH]c(Nc3ccc(Cl)cc3)n2)cc1	20411693	WQQMRGMQQQGXKY-UHFFFAOYSA-N	284.750	4.177	0	40	CIAB	
Cc1ccc2c(c1)OC=CC(C(=O)Nc1ccc(F)cc1)=C2	33321286	WTMLPXFPKUWONR-UHFFFAOYSA-N	295.313	4.062	0	40	CIAB	
COC(=O)c1ccc(C2CCCCC2)c(Br)c1	39951931	XGXNPFGTJDHREQ-UHFFFAOYSA-N	297.192	4.283	0	40	CIAB	
Clc1cc(Cl)c2ccccc2c1OC1CCNCC1	42774502	TUWOBYGKWAJAFX-UHFFFAOYSA-N	296.197	4.277	0	40	CIAB	
CC(C)N1CCC[C@@H]1c1ccc(N(C)c2ccccc2)nc1	72214197	BIXTWOLLPWDXTR-GOSISDBHSA-N	295.430	4.395	0	40	CIAB	
C[C@H](SCc1nnc(-c2ccco2)o1)c1cccs1	77959207	IGDUHWCZXKQGIX-VIFPVBQESA-N	292.385	4.386	0	40	CIAB	
CC[C@@H]1CCc2[nH]c3ccc(Br)cc3c2C1	83729002	PEJKDONBINFFCF-SECBINFHSA-N	278.193	4.445	0	40	CIAB	
Cc1noc(C)c1[C@H](C)NCc1cc2ccccc2s1	95412244	ICBSRZAYAKNCHD-JTQLQIEISA-N	286.400	4.357	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)c2ccccc2)cc1C	96318514	YHUOBMOXYVAMLP-CQSZACIVSA-N	253.345	4.046	0	40	CIAB	
CC(=O)O[C@]1(C)CC[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@H]3C	100779387	HQKQRXZEXPXXIG-YIUHCBHRSA-N	264.409	4.181	0	40	CIAB	endogenous,in-man
CCN(Cc1ccccc1)C(=O)c1ccc2c(c1)CCCC2	225634702	ZPXRWPMAMQUSOE-UHFFFAOYSA-N	293.410	4.228	0	40	CIAB	
CC[C@H](Cl)C(=O)c1c(C)cc(Br)cc1C	379899770	DXEDJCTUFZSMIV-JTQLQIEISA-N	289.600	4.266	0	40	CIAB	
COc1oc(-c2ccc(Cl)cc2)nc1C(F)(F)F	118754	ZNRGRZVYTCGWAW-UHFFFAOYSA-N	277.629	4.022	0	40	CIAB	
Cc1cc(C)c(NC(=O)[C@@H](C)c2ccccc2)c(C)c1	1090262	NLTILDNVXBYYPE-HNNXBMFYSA-N	267.372	4.354	0	40	CIAB	
COP(=O)(OC)C1c2ccccc2-c2ccccc21	1682477	YVQALKAHQWGZLK-UHFFFAOYSA-N	274.256	4.242	0	40	CIAB	
Cc1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1	2486186	DCGOILRCNLXLCS-UHFFFAOYSA-N	270.719	4.365	0	40	CIAB	
Cc1ccc2nc(-c3ccc(F)cc3)nc(Cl)c2c1	2527420	AFKGWMYNJCOWDJ-UHFFFAOYSA-N	272.710	4.398	0	40	CIAB	
Cc1cc2ccccn2c1C(=O)Nc1cccc(Cl)c1	3193704	GDJOYUJBKHXRLP-UHFFFAOYSA-N	284.746	4.153	0	40	CIAB	
CCOc1ccc(NC(=O)c2ccc3ccccc3c2)cc1	3483000	FZPKXAQMHYOGIG-UHFFFAOYSA-N	291.350	4.491	0	40	CIAB	
CCC[C@@H]1O[P@@](=O)(Nc2ccccc2)OC[C@H]1CC	4429425	PNEHIGUDLJOJPP-SPKLELGKSA-N	283.308	4.448	0	40	CIAB	
CC(C)Nc1nnc(-c2ccc(C(C)(C)C)cc2)s1	4992814	QZRSZCCJMJKVEQ-UHFFFAOYSA-N	275.421	4.323	0	40	CIAB	
CCCCCNC(=O)/C=C/c1ccc(Cl)cc1Cl	5463678	ABVQTXPIJULGEI-SOFGYWHQSA-N	286.202	4.313	0	40	CIAB	
CC(C)CCCCCn1c(=S)[nH]c2ccccc2c1=O	5659744	GIUUTHAMNCBDQR-UHFFFAOYSA-N	290.432	4.275	0	40	CIAB	
CNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1	5910015	SYRXTJCKYKTUAJ-UHFFFAOYSA-N	296.197	4.292	0	40	CIAB	
COc1cccc(CSc2nc3cc(C)ccc3[nH]2)c1	6292157	AHAPLUMMHSQMCL-UHFFFAOYSA-N	284.384	4.172	0	40	CIAB	
Cc1ccc(NCc2cc3cc(C)c(C)cc3[nH]c2=O)cc1	12493368	KKZMPHPILQVIMN-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
CCOc1c(CNC(C)(C)CC)cc(Cl)cc1OC	13725136	CHNQLAVFUXGPED-UHFFFAOYSA-N	285.815	4.026	0	40	CIAB	
COc1cc(C)ccc1Oc1ccc(Cl)cc1N	14629415	ZOZAMBQVGJRGPC-UHFFFAOYSA-N	263.724	4.032	0	40	CIAB	
FC(F)(F)c1ccccc1NCc1ccccc1	20551984	RRDFEPNBPQBPFV-UHFFFAOYSA-N	251.251	4.318	0	40	CIAB	
O=C(Nc1ccc2scnc2c1)c1cc2ccccc2o1	21000955	VKKIXZDPZGQCNL-UHFFFAOYSA-N	294.335	4.295	0	40	CIAB	
Cc1csc(Nc2ccccc2)[n+]1Cc1ccccc1	26570023	IWNAQJVTTDGFOW-UHFFFAOYSA-O	281.404	4.136	0	40	CIAB	
c1ccc([C@H]2OCc3ccccc3-n3cccc32)cc1	36450318	KTWNUOJILPLKDI-GOSISDBHSA-N	261.324	4.097	0	40	CIAB	
C[C@H](O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	39249229	NUFOVXSBOOYABN-JTQLQIEISA-N	250.382	4.041	0	40	CIAB	
O=C(NCc1ccc2ccccc2c1)Nc1ccccc1	51375058	SHZMXMMGWWWWFW-UHFFFAOYSA-N	276.339	4.162	0	40	CIAB	
Cc1cc(C)c2c(Nc3ccc(C(=O)O)cc3)ccnc2c1	53994843	SMEGVPNFNBGLHJ-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
Cc1nc(SCc2ccccn2)n(C2CCCC2)c1C	58158323	ZWHGGJGWDGSEDZ-UHFFFAOYSA-N	287.432	4.302	0	40	CIAB	
Oc1ccc(Br)cc1C1=CCCCC1	62701924	CRFHZNCWLLFADR-UHFFFAOYSA-N	253.139	4.112	0	40	CIAB	
CN1CCCC[C@@H]1c1ccc(SC(C)(C)C)nc1	72217376	FYGJSTSEMXYKTO-CYBMUJFWSA-N	264.438	4.129	0	40	CIAB	
Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(C)c(C)c2)c1	78458757	XCZVWRPHJALKKX-INIZCTEOSA-N	281.399	4.411	0	40	CIAB	
CN(CCC(=O)c1cc2ccccc2o1)Cc1ccccc1	89340322	PRINXMDSSPTWBQ-UHFFFAOYSA-N	293.366	4.138	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c(Cl)c1	108981053	FCGHNTOGNMIWGA-SRVKXCTJSA-N	263.768	4.023	0	40	CIAB	
Fc1ccc2[nH]c(C(F)(F)F)c(Br)c2c1	215853688	TWEBZVLALBAXFJ-UHFFFAOYSA-N	282.034	4.088	0	40	CIAB	
COc1cc(Br)c2scc(Cl)c2c1O	228955265	UTMYQOOGNDUMEU-UHFFFAOYSA-N	293.569	4.031	0	40	CIAB	
CC(C)CN1c2ccc(C=O)cc2[C@H](C)CC1(C)C	260616203	GRUQHZSCYOEUHM-CYBMUJFWSA-N	259.393	4.247	0	40	CIAB	
CCC(C)(C)C(=O)c1c(OC)ccc2ccccc12	575358382	JMOWTTBHLCBSQB-UHFFFAOYSA-N	256.345	4.467	0	40	CIAB	
C[C@]12CCCC[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12	2049238346	JBPKEBAGOTVAFP-RWANUPMISA-N	288.431	4.167	0	40	CIAB	
Fc1ccc(-c2csc(-c3cccnc3)n2)cc1	171881	NSLUPIZRFHVORD-UHFFFAOYSA-N	256.305	4.011	0	40	CIAB	
C=C1c2cc(CC)ccc2NC(=O)N1c1ccccc1	207416	HBNJRMPHQSVVEJ-UHFFFAOYSA-N	264.328	4.272	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc(C)c(C)c2)c(C)c1	362173	SRAPFGIHRSQFMT-UHFFFAOYSA-N	267.372	4.481	0	40	CIAB	
Cc1ccccc1C(=O)Oc1ccc(O)c(C(C)(C)C)c1	363922	JJROJHJYLFFWTB-UHFFFAOYSA-N	284.355	4.217	0	40	CIAB	
CCc1ccc(NC(=O)CCC(=O)c2ccc(C)cc2)cc1	3327322	BQPWLMYCWIZVAH-UHFFFAOYSA-N	295.382	4.159	0	40	CIAB	
CC(C)c1ccc(/C=C/C(=O)NCc2cccs2)cc1	5911634	WPMSUGVFDZWHOQ-JXMROGBWSA-N	285.412	4.201	0	40	CIAB	
COC(=O)c1cccc(Nc2cc(C)nc3ccccc23)c1	6389857	BZYYNWKOZHTCTB-UHFFFAOYSA-N	292.338	4.073	0	40	CIAB	
Cc1ccc(NC(=O)N(C2=NCCC2)c2ccccc2)cc1	10166026	BCFCXVXBZITGPD-UHFFFAOYSA-N	293.370	4.226	0	40	CIAB	
O=C(N[C@@H](c1ccccc1)C1CC1)c1cccc(Cl)c1	11202065	RZUARRWXBXTEDH-INIZCTEOSA-N	285.774	4.221	0	40	CIAB	
O=C(Nc1ccncc1)c1ccc(Oc2ccccc2)cc1	17584700	CDYSZQZDEDSROM-UHFFFAOYSA-N	290.322	4.126	0	40	CIAB	
CCc1ccc(O[C@H](C)CNc2cccc(C)c2)cc1	19738000	IQOIMRCOURAPJY-OAHLLOKOSA-N	269.388	4.437	0	40	CIAB	
CC(C)c1ccc(-c2nc3ccc(N)cc3o2)cc1	20423966	XWDCUWDVTWUWJW-UHFFFAOYSA-N	252.317	4.200	0	40	CIAB	
CCOC(=O)/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C	22059048	BONIYDFKKJJFBB-CDKJVOIVSA-N	288.387	4.143	0	40	CIAB	in-vitro
CCO[C@@H](C/C(C)=C/CO)C1=C(C)CCCC1(C)C	22258240	ATKQIVPLZKEIPK-GLNPCMGASA-N	266.425	4.247	0	40	CIAB	
O=C(c1ccc(Br)cc1)c1ccccc1Cl	34397204	YXCBKESUCSTXNW-UHFFFAOYSA-N	295.563	4.334	0	40	CIAB	
Cc1ccc2nc(Br)cc(C(F)(F)F)c2c1	34551281	BOSXVUMDKRIGTN-UHFFFAOYSA-N	290.082	4.325	0	40	CIAB	
Cc1nc(Cc2nc(-c3ccccc3)c(C)s2)cs1	46814841	LHDSORLHUOXRDG-UHFFFAOYSA-N	286.425	4.474	0	40	CIAB	
C[C@H](NCc1c(F)cccc1Cl)c1ccccc1	57263043	JSCZMPLRYZRAJG-NSHDSACASA-N	263.743	4.330	0	40	CIAB	
CC(C)c1ccc(CNCc2csc(C3CC3)n2)cc1	69876982	NLSHQFZXESVGPN-UHFFFAOYSA-N	286.444	4.434	0	40	CIAB	
CC(C)(C)c1ccc(-c2noc(Cl)c2C=O)cc1	71976712	BHRODQRDDDCDAI-UHFFFAOYSA-N	263.724	4.105	0	40	CIAB	
O=C(/C=C/c1ccccc1)N1CCC(c2ccsc2)CC1	75157103	DOMULWWKXIFQRF-VOTSOKGWSA-N	297.423	4.168	0	40	CIAB	
Cc1ccccc1CN[C@H](C)c1cc2ccccc2[nH]1	95462775	OLDHPQYNVADJOX-CQSZACIVSA-N	264.372	4.327	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)c1ccc(SC)cc1	95916302	ZYWINZCFHVECSQ-UHFFFAOYSA-N	292.787	4.302	0	40	CIAB	
Cc1cc(OCCC(C)C)cc(C)c1Br	96543415	NLSAFZNMEOITJI-UHFFFAOYSA-N	271.198	4.491	0	40	CIAB	
CCc1c(Cl)nc(-c2ccc(F)cc2)nc1Cl	104143336	IQZOYAGSFBITBX-UHFFFAOYSA-N	271.122	4.152	0	40	CIAB	
COc1cc(OC)cc(C(=O)C[C@H](C)CC(C)(C)C)c1	168619125	FAXSKLAGFAPDQN-LBPRGKRZSA-N	278.392	4.349	0	40	CIAB	
CCCO[C@@](C)(CC)C(=O)Nc1ccc(OC(C)C)cc1	225729023	ODPCGQZLWXSSDQ-KRWDZBQOSA-N	293.407	4.008	0	40	CIAB	
Fc1ccc(-c2nc3ccccn3c2NC2CCCC2)cc1	412106	RARYYWNWESDZJN-UHFFFAOYSA-N	295.361	4.495	0	40	CIAB	
O=C(Nc1cccc2ccccc12)c1cccnc1Cl	908785	HTYQVBZLBAEXER-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
O=C(/C=C/c1cccc(Cl)c1)NCCC1=CCCCC1	1456923	DIVAFGFLUHSNDC-MDZDMXLPSA-N	289.806	4.360	0	40	CIAB	
C[C@]1(CCc2ccccc2)OC[C@@H](c2ccccc2)O1	1686272	REVMJZVUQQFZRQ-ROUUACIJSA-N	268.356	4.124	0	40	CIAB	
CCCC(CCC)(CNC(C)=O)C1CCCCC1	1716692	BDCPAJWGNBJZPP-UHFFFAOYSA-N	253.430	4.289	0	40	CIAB	
O=C(O)CCCCCCC(=O)c1ccc2ccccc2c1	2243636	QGDXRNDAAVAQIV-UHFFFAOYSA-N	284.355	4.448	0	40	CIAB	
CCC[C@@H](C)NC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3	3406860	WNZIUUPWGDRSJX-CHWSQXEVSA-N	298.430	4.211	0	40	CIAB	
CC[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1	4150414	CNTAGFXBJJAULV-INIZCTEOSA-N	287.790	4.150	0	40	CIAB	
CC(C)c1ccc(NC(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)cc1	4307272	FENAYPKCMGFJNM-BJJXKVORSA-N	288.460	4.285	0	40	CIAB	
Fc1ccc(-c2cc3[nH]cnc(=S)c3s2)cc1	6085074	ZCBLSGFAEUWPDH-UHFFFAOYSA-N	262.334	4.160	0	40	CIAB	
Cc1cccnc1NC(=S)Nc1ccc(C(C)C)cc1	6508316	AKBNUQGSZWAXOR-UHFFFAOYSA-N	285.416	4.322	0	40	CIAB	
CCN(Cc1ccccc1)C(=S)Nc1ccccc1C	7529423	YYYPYYZPBRUACS-UHFFFAOYSA-N	284.428	4.214	0	40	CIAB	
Cc1sc(NC2CC2)nc1-c1ccc2c(c1)CCC2	8427877	HATMWJINOVOKCT-UHFFFAOYSA-N	270.401	4.182	0	40	CIAB	
Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(Cl)c1C	13562623	XAOYPIVMICVXTE-UHFFFAOYSA-N	292.169	4.320	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=O)c2cccc(Cl)c2)c1	13669264	AWQWXULKLXKLQR-CYBMUJFWSA-N	287.790	4.448	0	40	CIAB	
Cc1cc(C)cc(NC(=O)CCc2ccc(F)cc2)c1	18115416	JTHSRADGJNFLOY-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(N)ccc2Cl)cc1Cl	19399505	WJAQJSKDKMOZSK-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Nc1cc(Cl)ccc1N1CCCc2ccccc21	19979712	ZQIRXJGHMJUXIL-UHFFFAOYSA-N	258.752	4.007	0	40	CIAB	
Cc1cc(C(=O)Nc2cccc(Cl)c2Cl)ccc1N	20220834	TYBUVVUENLSDMZ-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Cc1ccc(-c2cc(C(F)F)c3cnn(C)c3n2)cc1C	20603195	VOJGEKDQOOYFOD-UHFFFAOYSA-N	287.313	4.190	0	40	CIAB	
Fc1ccccc1-c1ccc(CNCCc2ccccc2)o1	22076479	NOMFNFNBTZWVSY-UHFFFAOYSA-N	295.357	4.418	0	40	CIAB	
C[C@@H](NC(=O)C1CCCC1)c1ccc(Cl)c(Cl)c1	23976333	AYBIIIHKRJZLFG-SECBINFHSA-N	286.202	4.361	0	40	CIAB	
O=C(C[C@H]1C=CCC1)N[C@@H](c1cccs1)C1CCCC1	32396935	KSUYXFLITQDHRE-SUMWQHHRSA-N	289.444	4.452	0	40	CIAB	
Cc1ccc(C(=O)c2cc(Cl)ccc2F)c(C)c1	37355212	WPZRPCVYJOFLSN-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
Cc1ccc2nc(-c3ccc(N)cc3Cl)oc2c1C	40541622	DTWABEXNKAILID-UHFFFAOYSA-N	272.735	4.347	0	40	CIAB	
COc1ccc2oc(C(=O)Nc3cc(C)ccc3C)cc2c1	41306308	ISDGWHSIVZCZLH-UHFFFAOYSA-N	295.338	4.311	0	40	CIAB	
c1ccc(-c2ccc(COCC[C@H]3CCCCN3)cc2)cc1	42772000	CAOOLJIYECJALD-HXUWFJFHSA-N	295.426	4.402	0	40	CIAB	
O=C(CCSCc1ccccc1)NCC1CCCCC1	224278966	LRCHSNSDDHCLNU-UHFFFAOYSA-N	291.460	4.006	0	40	CIAB	
CC[C@H](C)N1c2ccc(C=O)cc2[C@H](C)CC1(C)C	260624726	UHOSOKATWVEROA-OLZOCXBDSA-N	259.393	4.390	0	40	CIAB	
Cc1ccsc1[C@H](O)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C	953046105	NXOLYUBMGAVQGJ-RYMFRWLXSA-N	264.434	4.408	0	40	CIAB	
O=C1C[C@@H](c2ccc(F)cc2)Sc2nc3ccccc3n21	102926	DZAPSETWJSNMRG-AWEZNQCLSA-N	298.342	4.053	0	40	CIAB	
CC(=O)[C@H]1c2ccccc2N[C@H]1c1c[nH]c2ccccc12	1274756	CWTKAIWHNYAQGF-ROUUACIJSA-N	276.339	4.007	0	40	CIAB	
CC(C)Cc1ccc(OC(=O)Nc2ccccc2)cc1	1593541	ZFAGOHYTNUXKFO-UHFFFAOYSA-N	269.344	4.496	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C(Cl)(Cl)Cl)C2	1677733	KSQQFBJPRBWXHX-VAOFZXAKSA-N	299.625	4.115	0	40	CIAB	
O=C(CCc1cccc(Cl)c1)c1ccc(F)c(F)c1	2517257	NXDNYDKWGVLAJQ-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
CCOC(=O)c1sc2cc(C)ccc2c1Cl	4614569	COEMHHSRNJWTCR-UHFFFAOYSA-N	254.738	4.040	0	40	CIAB	
Oc1ccccc1-c1nc(/C=C/c2ccccc2Cl)no1	5340691	OAGASMVAIXXMJW-MDZDMXLPSA-N	298.729	4.266	0	40	CIAB	
CCCC[C@@H](CC)C(=O)n1c(C)nc2ccccc21	5466869	CNOQHDIPTKHWCR-CYBMUJFWSA-N	258.365	4.201	0	40	CIAB	
CCC(CC)NC(=S)Nc1cccc(C(F)(F)F)c1	6349294	SUZNLJVZSSEDFL-UHFFFAOYSA-N	290.354	4.180	0	40	CIAB	
O=C(NCC1CCCCC1)c1cc(Cl)cc(Cl)c1	6452854	IWQPFEKZVGUFKV-UHFFFAOYSA-N	286.202	4.304	0	40	CIAB	
COc1cc(CNC(C)(C)C)ccc1OCc1ccccc1	6882549	YPEKBVSZOWOOJB-UHFFFAOYSA-N	299.414	4.162	0	40	CIAB	
CCc1ccc(O[C@@H](C)C(=O)Nc2cc(C)ccc2C)cc1	8106402	NPJFLHPZIFHWJB-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
Cc1cc(-c2csc(N(C)C)n2)c(C)c(C)c1C	8225530	VIEKOWXLPNDVEE-UHFFFAOYSA-N	260.406	4.110	0	40	CIAB	
CC[C@@H](Nc1ccc(Oc2ccc(C)cc2)cc1)C(=O)O	8702758	INWGXEJUMMECDJ-MRXNPFEDSA-N	285.343	4.062	0	40	CIAB	
C[C@H](NC(=O)c1cccc(-n2cccc2)c1)c1cccs1	8704697	BYOPUCWSKIELSD-ZDUSSCGKSA-N	296.395	4.030	0	40	CIAB	
O=C(Nc1ccccc1Oc1ccccc1)c1ccoc1	8937457	JKFKPQLRURCSFN-UHFFFAOYSA-N	279.295	4.324	0	40	CIAB	
Cc1ccccc1CC(=O)Nc1cc(Cl)cc(Cl)c1	14562014	SIOKJOWIUMFDRH-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
O=C(/C=C/c1cccc(Cl)c1Cl)NC1CCCC1	15593144	FALWQBOMBLXOHP-CMDGGOBGSA-N	284.186	4.065	0	40	CIAB	
CC(C)c1ccc2c(Cl)c(C(=O)O)sc2c1	20284746	GIZXOXIJEGTACR-UHFFFAOYSA-N	254.738	4.376	0	40	CIAB	
C[C@@H](NC(=O)c1occc1-c1ccccc1)c1ccco1	25462466	JGDPHISUMOHILA-GFCCVEGCSA-N	281.311	4.031	0	40	CIAB	
O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)C1CCCC1	25929538	PNGHFOJFKMYUIF-UHFFFAOYSA-N	296.370	4.348	0	40	CIAB	
C[C@H](NC(=O)c1ccc2cc[nH]c2c1)c1ccccc1Cl	32477048	YXECOQWJPMQUAU-NSHDSACASA-N	298.773	4.312	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(Br)cc2C)cc1	36829445	LDKYSLRJJUXTDK-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
CSc1ccc(NC(=O)N[C@@H]2CCC[C@@H](C)C2)cc1	48341664	BMXDSPLCEHVSFN-DGCLKSJQSA-N	278.421	4.109	0	40	CIAB	
CC[C@H](Nc1cc(C(C)C)ncn1)c1cccs1	49531178	PDSCDXBOMLSZAM-NSHDSACASA-N	261.394	4.225	0	40	CIAB	
Cc1ccccc1CSc1ncnc2ccsc12	58451715	FQJIZAISYMRWEY-UHFFFAOYSA-N	272.398	4.292	0	40	CIAB	
CN1CCC[C@H](c2cccc(-c3cccc(Cl)c3)n2)C1	72348561	ZEOQZMRBSALOFV-AWEZNQCLSA-N	286.806	4.211	0	40	CIAB	
O=C(CCCCOc1ccc(Cl)cc1)C(F)(F)F	95634663	SDICHVACJZCZHL-UHFFFAOYSA-N	280.673	4.021	0	40	CIAB	
COc1cc(C(=O)Cc2ccccc2)c(Cl)cc1Cl	107997920	NUZIWDDQHYTHKS-UHFFFAOYSA-N	295.165	4.427	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)CCc2ccc(F)cc2)cc1	225321499	XNMBGOBVWMKQGU-AWEZNQCLSA-N	299.389	4.198	0	40	CIAB	
O=C(Cc1ccccc1Cl)NC1CCCCCCC1	225438508	HODBSGDNPXUVIR-UHFFFAOYSA-N	279.811	4.112	0	40	CIAB	
CCNc1cc(C)c2oc(-c3cccc(F)c3)nc2c1	226283513	USAOEGUGBWBTNC-UHFFFAOYSA-N	270.307	4.374	0	40	CIAB	
CNC[C@@H](C)CC1=CC2=C(CC=CC2)Nc2ccccc21	1570006125	NVNAJQIXBBFZOE-AWEZNQCLSA-N	280.415	4.345	0	40	CIAB	
O=C(Nc1ccc2ccccc2c1)c1cccnc1Cl	483269	MOCJRRAMWSGELT-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
COc1ccccc1NC(=O)c1cc(Cl)ccc1Cl	577949	PEHJJZOLDKKTQF-UHFFFAOYSA-N	296.153	4.254	0	40	CIAB	
Cc1cccc(OC(=O)Cc2c(Cl)cccc2Cl)c1	3249349	LOBVRDFUDCBOFA-UHFFFAOYSA-N	295.165	4.450	0	40	CIAB	
C[C@@H]1C[C@H]1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1	3454370	VPBDBUXTFWYQTO-RNFRBKRXSA-N	298.820	4.120	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H]2CCC(C)(C)C2(C)C)cc1	3845999	GUIFBKOZTLOZFL-AWEZNQCLSA-N	259.393	4.396	0	40	CIAB	biogenic
Cc1ccc2[nH]c3c(N4CCCC(C)(C)C4)ncnc3c2c1	4844240	MMNREEJVBRLRFN-UHFFFAOYSA-N	294.402	4.046	0	40	CIAB	
CCCC[C@@H](CC)CNC(=S)Nc1ccccc1	6240985	FRCZJURSWXJKLJ-CYBMUJFWSA-N	264.438	4.189	0	40	CIAB	
C[C@@H]1CCCCN1CC(=O)c1cc(Cl)ccc1Cl	6409440	VRRCZFIUOJDLGD-SNVBAGLBSA-N	286.202	4.051	0	40	CIAB	
Cc1noc(C)c1/C=C/C(=O)Nc1ccccc1C(C)(C)C	7061265	YCFBYNSEURQYTF-ZHACJKMWSA-N	298.386	4.241	0	40	CIAB	
C[C@@H](NC(=O)c1cc2c(s1)CCCCC2)c1ccco1	8316209	WUYKIBXIWAMKFZ-LLVKDONJSA-N	289.400	4.101	0	40	CIAB	
Cc1ccc(NC(=O)c2ccccc2C(F)(F)F)c(F)c1	8343626	LJCDHUQOBSJBDI-UHFFFAOYSA-N	297.251	4.405	0	40	CIAB	
Cc1cccc(Oc2ccc(N)cc2C(F)(F)F)c1	8702502	HHIXXZJBVXRFLV-UHFFFAOYSA-N	267.250	4.388	0	40	CIAB	
COc1c(C)cccc1C(=O)Nc1ccc(C)c(Cl)c1	9141625	IWMMRKFPPFDMQX-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
c1ccc([C@@H]2[C@@H](NCc3cccnc3)[C@H]3CCCC[C@H]32)cc1	12088979	HLYAFYPWIRHLMP-FYQPLNBISA-N	292.426	4.144	0	40	CIAB	
CC(C)Oc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1	15744919	DDHIXAPBCJNECE-OAHLLOKOSA-N	297.398	4.007	0	40	CIAB	
COc1ccccc1NC(=O)Nc1cccc(Cl)c1C	17022512	PQNHEMKOUHSJPY-UHFFFAOYSA-N	290.750	4.301	0	40	CIAB	
Fc1ccccc1CNc1ncc(Cl)cc1Cl	21804263	DJBSOJRUAXBKNC-UHFFFAOYSA-N	271.122	4.140	0	40	CIAB	
C[C@H](NC(=O)c1ccc2cc[nH]c2c1)c1cccc(Cl)c1	32477078	HPNDPNUGTDYTHT-NSHDSACASA-N	298.773	4.312	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2ccc3cc[nH]c3c2)c1	40106506	SISSOIGKTYRRNE-UHFFFAOYSA-N	264.328	4.037	0	40	CIAB	
O=C(Nc1ccc2nccnc2c1)c1ccc2ccccc2c1	47179024	IBTKRHRAWKMDTR-UHFFFAOYSA-N	299.333	4.035	0	40	CIAB	
CC(C)CO[C@@H](C)c1ccc(Br)cc1	72209993	YAKSDQQIOFUSSZ-JTQLQIEISA-N	257.171	4.183	0	40	CIAB	
CC(C)Sc1ccc([C@H]2CCCN2C(C)C)cn1	72217480	ZGLUMENKHRFVLP-CQSZACIVSA-N	264.438	4.127	0	40	CIAB	
CC(C)CN1CCC[C@@H]1c1ccc(SC(C)C)nc1	72217484	WGQAZXZYYLSNJB-OAHLLOKOSA-N	278.465	4.375	0	40	CIAB	
CC(C)Sc1ccccc1NCc1nnsc1Cl	95414917	RQTHHXUJWPSPSM-UHFFFAOYSA-N	299.852	4.304	0	40	CIAB	
CO[C@@H](C)c1cccc(-c2cccc3c(N)ccnc23)c1	96165152	ZDIRZIREUAWZPB-LBPRGKRZSA-N	278.355	4.191	0	40	CIAB	
Fc1cccc([C@@H]2COc3cc(Cl)ccc3N2)c1	96531211	CCARIRHHXYRHSF-ZDUSSCGKSA-N	263.699	4.025	0	40	CIAB	
CN(C)CCOc1ccccc1Oc1cccc(Cl)c1	585265077	FKDISMAJGQQESQ-UHFFFAOYSA-N	291.778	4.073	0	40	CIAB	
CC(C)Oc1c(Cl)cc(F)cc1Br	725239961	OPMQMFBGXVUMKR-UHFFFAOYSA-N	267.525	4.029	0	40	CIAB	
c1ccc2[nH]c(SCc3nc4ccccc4s3)nc2c1	41725	FLAMKNDYSOGEJE-UHFFFAOYSA-N	297.408	4.465	0	40	CIAB	
Cc1ccc(O[C@@H](C)C(=O)Nc2c(C)cccc2C)cc1	370888	NSGVHWWLFBMIBE-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2ccc(Cl)cc2)o1	539465	BFGBIOSVUMKPOD-UHFFFAOYSA-N	277.751	4.067	0	40	CIAB	
Cc1csc(Nc2ccccc2)[n+]1-c1ccccc1	1466389	ZAZFBFUGJVVJQE-UHFFFAOYSA-O	267.377	4.077	0	40	CIAB	
CCCN(CCC)[C@@H](C)[C@H](O)c1cccc2ccccc12	1706358	CXMTVNQGSKMABJ-KXBFYZLASA-N	285.431	4.384	0	40	CIAB	
CCCCCCNCc1ccc(Br)cc1	2178101	OOGMQHWTOPGICQ-UHFFFAOYSA-N	270.214	4.119	0	40	CIAB	
CN(C(=O)Nc1ccc(Cl)cc1Cl)C1CCCC1	4109982	DEXFJISESMYBQT-UHFFFAOYSA-N	287.190	4.400	0	40	CIAB	
OC(c1ccccc1)(c1ccccc1)c1cc2ccccc2[nH]1	4532560	KALJVBVLZNPXBS-UHFFFAOYSA-N	299.373	4.452	0	40	CIAB	
COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@H]2C(=O)CCC[C@H]12	4533316	LBAYNOKNHRPLGW-VSZNYVQBSA-N	284.399	4.120	0	40	CIAB	
C[C@H](OC(=O)c1c[nH]c2ccccc12)c1ccc(F)cc1	5137338	UEPDXPXCTKQOKM-NSHDSACASA-N	283.302	4.225	0	40	CIAB	
Cc1cccc(CSCC(=O)Nc2cccc(C)c2C)c1	5558469	LZXFUTKGRUAYPM-UHFFFAOYSA-N	299.439	4.484	0	40	CIAB	
c1ccc2c[n+](Cc3cccc4ccccc34)ccc2c1	5949282	RHVXPGAGYRPHOR-UHFFFAOYSA-N	270.355	4.329	0	40	CIAB	
CCCCCC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C	6050843	FVTTUTDGUCSLMA-IOASZLSFSA-N	252.398	4.325	0	40	CIAB	
Cc1ccc(N2Cc3cc(C)c(C)cc3C2)cc1C	6332563	PFTXGQIVVXIMJX-UHFFFAOYSA-N	251.373	4.440	0	40	CIAB	
CN[C@H](Cc1ccccc1)c1ccc2c(c1)CCCC2	6481899	GLWNFADUKHIXNU-LJQANCHMSA-N	265.400	4.069	0	40	CIAB	
CCc1ccc(CC(=O)Nc2cc(C)cc(C)c2)cc1	10812550	BOWXRFUISDUWQC-UHFFFAOYSA-N	267.372	4.047	0	40	CIAB	
O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1	12957514	MNVUFCKHIAVTPW-UHFFFAOYSA-N	290.790	4.466	0	40	CIAB	
Cc1[nH]c2ccc(C(=O)N(C)[C@H](C)CC(C)C)cc2c1C	12971221	AUJICPUPPYPQQB-GFCCVEGCSA-N	286.419	4.291	0	40	CIAB	
Cc1cccc(CCCNC(=O)c2ccccc2Cl)c1	13667940	XUGTWBYPBAMMMN-UHFFFAOYSA-N	287.790	4.011	0	40	CIAB	
Cc1cc(OCc2nc3cc(F)ccc3[nH]2)ccc1Cl	15833523	NDKCPQGJHFWJEM-UHFFFAOYSA-N	290.725	4.243	0	40	CIAB	
Cc1ccc(C)c(NC(=O)N[C@@H](C)c2ccc(C)o2)c1	40095009	IYKHWXMFCPHJEH-ZDUSSCGKSA-N	272.348	4.088	0	40	CIAB	
c1ccc(C(NCc2cscn2)c2ccccc2)cc1	40420430	XCGIPAAZNBNDQT-UHFFFAOYSA-N	280.396	4.022	0	40	CIAB	
Cc1cccc(Nc2ncc(-c3ccncc3)s2)c1	43277610	AHTVFHADNWHOJP-UHFFFAOYSA-N	267.357	4.257	0	40	CIAB	
O=C(Cc1ccccc1)c1ccc(F)c(C(F)(F)F)c1	43566681	FKQVEWFRPAIFFV-UHFFFAOYSA-N	282.236	4.270	0	40	CIAB	
COC(=O)c1cc2ccccc2n1Cc1ccccc1Cl	45952146	NUKUMYRHEJVIAE-UHFFFAOYSA-N	299.757	4.130	0	40	CIAB	
CS[C@H](C)C(=O)N[C@H](CC(C)(C)C)c1ccc(F)cc1	48287000	IZCOLRDCNANJQT-BXUZGUMPSA-N	297.439	4.171	0	40	CIAB	
CC1(C)N=C(c2ccccc2)[C@@]2(c3ccccc3)N1C2(C)C	72162126	JRQNMGPQAWXIPM-PSDZMVHGSA-N	290.410	4.215	0	40	CIAB	
Brc1nc(-c2ccccc2)nc2ccccc12	72192218	FHSOXUSTFPINNW-UHFFFAOYSA-N	285.144	4.059	0	40	CIAB	
CC(C)N1CCCC[C@@H]1c1ccc(NC2CCCC2)nc1	72213978	VNAUPMAXMLUDKY-QGZVFWFLSA-N	287.451	4.372	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1cccc2c1CCCC2	96171088	OUGOVZMEIVPNGB-UHFFFAOYSA-N	285.774	4.471	0	40	CIAB	
COc1ccccc1[C@H](C)SCc1nnc(C(C)C)o1	96430225	NOUMQOQZHVYMRP-NSHDSACASA-N	292.404	4.196	0	40	CIAB	
O=C(O)c1cccc2cc(Oc3ccnc(Cl)c3)ccc12	98175356	UBUGMQQOLUUBBP-UHFFFAOYSA-N	299.713	4.379	0	40	CIAB	
CC1=CC(C)(C)N(C(C)C)c2c(C)cc(C=O)cc21	223180870	KPIFRFAZJRACHJ-UHFFFAOYSA-N	257.377	4.218	0	40	CIAB	
Cc1cc(Br)cc(C)c1OCCC(C)C	308827529	RUYVDQSTWHSXQQ-UHFFFAOYSA-N	271.198	4.491	0	40	CIAB	
O=C(NCCc1ccc(Cl)cc1)c1cc2ccccc2o1	36076	SNPNCXKNLXMJHW-UHFFFAOYSA-N	299.757	4.059	0	40	CIAB	
CN(c1ncnc2c1[nH]c1ccc(F)cc12)C1CCCCC1	535037	MQWFYLIYDPCJBQ-UHFFFAOYSA-N	298.365	4.019	0	40	CIAB	
COc1cccc(C(=O)O)c1Cc1cccc2ccccc12	1618252	VRMABUVODPLZQQ-UHFFFAOYSA-N	292.334	4.137	0	40	CIAB	
O=C(O)c1ccccc1Nc1ccc(SC(F)F)cc1	2530983	KQEFJYIAABWDRN-UHFFFAOYSA-N	295.310	4.443	0	40	CIAB	
O=C(Nc1cc(Cl)ccc1N1CCCC1)C1CCCC1	3440065	DELQLDQAGWVLPQ-UHFFFAOYSA-N	292.810	4.069	0	40	CIAB	
Cc1c(C)c(C)c(CN2CCC(C)CC2)c(C)c1C	4322045	VIEBCCVLKKHXIG-UHFFFAOYSA-N	259.437	4.461	0	40	CIAB	
O=C1CCCC[C@@H]1Sc1ccc2ccccc2c1	4990891	MSDDYIGXBNTCTB-INIZCTEOSA-N	256.370	4.444	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(F)c1	5702001	JZZFCZUFJIQDJE-UHFFFAOYSA-N	293.725	4.048	0	40	CIAB	
Cc1cc(C)cc(NC(=S)NCCCc2ccccc2)c1	6963046	MMDWCTCLSWFILM-UHFFFAOYSA-N	298.455	4.223	0	40	CIAB	
OCc1ccccc1OCc1ccc(Cl)c(Cl)c1	8727856	CWKZQVJHOUVLJA-UHFFFAOYSA-N	283.154	4.065	0	40	CIAB	
CCCCNC(=O)N[C@H](C)c1ccc(Cl)cc1Cl	13329885	BDGGMBIWNQOCAL-SECBINFHSA-N	289.206	4.154	0	40	CIAB	
O=C(Nc1ccccc1)O[C@@H]1CCCc2ccccc21	16489692	ZZEVCFVKYFCTRV-MRXNPFEDSA-N	267.328	4.313	0	40	CIAB	
Cc1cc(C)c(NC(=O)CCc2ccc(F)cc2)c(C)c1	18114265	WODNNTHSZCXQIK-UHFFFAOYSA-N	285.362	4.322	0	40	CIAB	
COc1ccccc1N[C@H](C)c1c(F)cccc1F	19901870	PKYGVCBPPIFQDG-SNVBAGLBSA-N	263.287	4.147	0	40	CIAB	
Cc1cc(N)cc2nc(-c3ccccc3Cl)oc12	20134677	IBTXXTMRGIPXNV-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
CCOc1ccc(NC(=O)[C@H]2CCCc3ccccc32)cc1	24836506	FJLTWBAHDTYRGF-SFHVURJKSA-N	295.382	4.144	0	40	CIAB	
CC(=O)c1ccc(-c2ccc(Cl)cc2F)s1	36927465	PCYOKWCTOAWEKR-UHFFFAOYSA-N	254.713	4.410	0	40	CIAB	in-vitro
CC[C@H]1CCCCN1c1cc(Br)ccc1C=O	37083520	YAHRTIYLFMRZKR-ZDUSSCGKSA-N	296.208	4.031	0	40	CIAB	
CSc1ccccc1C(=O)c1ccccc1Cl	43210222	VDIAYPIOZKSJDQ-UHFFFAOYSA-N	262.761	4.293	0	40	CIAB	
Cc1cc2cc(Nc3ncnc4ccsc34)ccc2[nH]1	48462336	DIICNWDEDHOVFD-UHFFFAOYSA-N	280.356	4.225	0	40	CIAB	
CSc1ncccc1[C@@H]1CCCN1Cc1ccccc1	72216930	AECOYDDPEXOEGD-INIZCTEOSA-N	284.428	4.141	0	40	CIAB	
Cc1nc(S)ccc1[C@H]1CCCN1Cc1ccccc1	72218370	IVXAMBVMSVBLFQ-MRXNPFEDSA-N	284.428	4.016	0	40	CIAB	
O=C(Nc1ccccc1)N1CCC(c2cccs2)CC1	75157079	QGTLOSWPPDWDQQ-UHFFFAOYSA-N	286.400	4.160	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccc(Cl)c(C)c2)s1	95727951	WOHBIYUJQUFUGU-ZDUSSCGKSA-N	252.766	4.100	0	40	CIAB	
Clc1nccc(-c2ccccc2-c2ccccc2)n1	144381772	ZUSVXRXMCZHDKD-UHFFFAOYSA-N	266.731	4.464	0	40	CIAB	
CCc1ccc(CC(=O)N[C@@H](CC)c2ccccc2)cc1	222612637	SBIMJYZNHVMSNU-SFHVURJKSA-N	281.399	4.059	0	40	CIAB	
CNc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1	226271551	VAWJMLARVRRUJN-UHFFFAOYSA-N	272.735	4.498	0	40	CIAB	
CCC(=O)n1c(=S)n(Cc2ccccc2)c2ccccc21	255187480	DUFUUMKMGHCXRH-UHFFFAOYSA-N	296.395	4.271	0	40	CIAB	
CSc1cccc(C(=O)CCc2ccccc2)c1	575358478	ARSHFNRANZLKNN-UHFFFAOYSA-N	256.370	4.224	0	40	CIAB	
CN(C)Cc1c(N)cc2ccccc2c1-c1ccccc1	33940	ZWMCYCATSLLUIN-UHFFFAOYSA-N	276.383	4.151	0	40	CIAB	
CC(C)Cc1ccc([C@@H](C)C(=O)Nc2nccs2)cc1	96131	XXHYVCJVOSWFIG-GFCCVEGCSA-N	288.416	4.084	0	40	CIAB	
CC(C)c1ccc(/C=C2\N=C(c3cccs3)OC2=O)cc1	510149	ZYPIJMVMTHRSLX-UVTDQMKNSA-N	297.379	4.216	0	40	CIAB	
O=C(Nc1ccc(SC(F)F)cc1)c1ccc(F)cc1	1517771	ZWMGFYJOQWRFLA-UHFFFAOYSA-N	297.301	4.393	0	40	CIAB	
CCOC(=O)N1c2ccccc2C(C)=C[C@H](C)[C@@H]1C	1639318	USEQSQVGPKPOHD-AAEUAGOBSA-N	259.349	4.091	0	40	CIAB	
C[C@@H]1CCc2sc(C(=O)Nc3ccccc3F)cc2C1	3349223	XNNBAKVLCJJMAS-SNVBAGLBSA-N	289.375	4.264	0	40	CIAB	
Cc1ccc([S@@](=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1	4529253	NQICGNSARVCSGJ-WVSUBDOOSA-N	294.460	4.495	0	40	CIAB	in-vitro
CCCNCc1ccc(OCc2ccccc2)c(OCC)c1	6430915	ZVBGTXYJGWFMDE-UHFFFAOYSA-N	299.414	4.164	0	40	CIAB	
CC(C)c1ccc(NC(=S)N2CCCC[C@@H]2C)cc1	7519009	AFPHSUIRXCDUDS-ZDUSSCGKSA-N	276.449	4.381	0	40	CIAB	
O=C(/C=C/c1ccco1)Nc1ccccc1SC(F)F	7793226	KDUONCDFULGFAU-BQYQJAHWSA-N	295.310	4.246	0	40	CIAB	
CCc1cccc(NC(=S)Nc2cccc(OC)c2)c1	13789168	ZVXYPYGZGJXFER-UHFFFAOYSA-N	286.400	4.067	0	40	CIAB	
Cc1ccc(SCCN2CCc3ccccc3C2)cc1	14084399	RUEBVRULKPKODW-UHFFFAOYSA-N	283.440	4.145	0	40	CIAB	
CCOc1ccccc1NC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C	16468159	MIDSRWYXLOYKNE-XJKSGUPXSA-N	287.403	4.262	0	40	CIAB	
Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccccc2C)c1	20111286	QBOFEKFCBBEXSY-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](c2ccccc2)C2CC2)cc1C	32865700	KXNHKBKGIPAUCB-SFHVURJKSA-N	279.383	4.185	0	40	CIAB	
COc1ccccc1OCc1cccc(Br)c1	42205743	DTHBLEBUDQDPAQ-UHFFFAOYSA-N	293.160	4.037	0	40	CIAB	
Cc1cc(C)cc(NC(=S)N(C)c2cccc(C)c2)c1	72332182	MUDJBSBQVPWJBU-UHFFFAOYSA-N	284.428	4.445	0	40	CIAB	
O=C(Nc1c(F)cccc1F)c1ccc2c(c1)CCCC2	72728332	GZGTVWMVVFKQAH-UHFFFAOYSA-N	287.309	4.096	0	40	CIAB	
Cc1ccc(-c2cc(Cl)nc(-c3cccnc3)n2)cc1	78401326	TYWYKAONNJOKKO-UHFFFAOYSA-N	281.746	4.167	0	40	CIAB	
Cc1cccc(C)c1C(=O)c1ccnc2ccccc12	83328074	RAPIPEANMBFMLX-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccsc1	84393011	OXNIASRCGXKFIV-UHFFFAOYSA-N	286.278	4.411	0	40	CIAB	
O=C(C=C(C1CC1)C1CC1)N1CCC[C@@H]1C1CCCCC1	84543917	CVDLSYRNYUHWER-GOSISDBHSA-N	287.447	4.304	0	40	CIAB	
S=C(Nc1cccc2ccccc12)N[C@@H]1C[C@@H]2CC[C@@H]1C2	100999039	OMWWVGUBVWLNCY-SUYBPPKGSA-N	296.439	4.315	0	40	CIAB	
CCCCC[C@H](C)NC(=O)[C@H]1C[C@@H](C)Nc2ccccc21	101479742	CVIOQQALQYDSBD-LZWOXQAQSA-N	288.435	4.059	0	40	CIAB	
Cc1cccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)c1	224065896	TZFVHJDSQLMIAJ-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
CC(C)c1[nH]c2cc(Cl)ccc2c(=O)c1C(C)C	685938185	FLSMRXRPQGCSAM-UHFFFAOYSA-N	263.768	4.428	0	40	CIAB	
Fc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1	107854	FNRLRGWDVHJQDT-UHFFFAOYSA-N	299.374	4.453	0	40	CIAB	
CCN(CC)c1nc(-c2ccc(C)cc2)nc2ccccc12	109678	WOILVXXQRZAIHZ-UHFFFAOYSA-N	291.398	4.451	0	40	CIAB	
Cc1ccc2nc(C)cc(N3CCC(C)CC3)c2c1	120805	MOIQHMRKXHSQDP-UHFFFAOYSA-N	254.377	4.088	0	40	CIAB	
O=C(Nc1ccccc1)Nc1cc(Cl)nc(Cl)c1	163082	YXYLVRQKBVURJR-UHFFFAOYSA-N	282.130	4.032	0	40	CIAB	
COc1ccc([C@@H]2OC[C@H]3[C@H](C)[C@@H]2C(C)=C[C@H]3C)cc1	519497	DDAOZVNOWMAWFG-HPWOLEOHSA-N	272.388	4.231	0	40	CIAB	biogenic
C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(Cl)cc1Cl	1000141	UJQUKEIBLJBZJA-NXEZZACHSA-N	286.202	4.397	0	40	CIAB	
CCCCCCOC(=O)N1CCCC[C@@H]1CCC	1867664	KOSPRWXYSSRNGS-AWEZNQCLSA-N	255.402	4.358	0	40	CIAB	
Cc1ccc(C(=O)CCc2c(C)cccc2C)cc1	2517578	MINNVFIPMMZDGP-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
CN(c1ncnc2sccc12)[C@H]1CCCc2ccccc21	3418752	NJXHDYUTFYSGIX-HNNXBMFYSA-N	295.411	4.205	0	40	CIAB	
CC[n+]1c(C2=Cc3ccccc3OC2)sc2ccccc21	5469708	IGVONFOREKYORV-UHFFFAOYSA-N	294.399	4.142	0	40	CIAB	
Oc1ccc([C@H](Cc2ccccc2)N2CCCCC2)cc1	6580582	OMBBVTBMGDQASV-IBGZPJMESA-N	281.399	4.162	0	40	CIAB	
C[C@H]1CCc2c(sc3ncnc(NC4CCCC4)c23)C1	6587943	NKYFGETUTTYMCG-JTQLQIEISA-N	287.432	4.171	0	40	CIAB	
COc1ccccc1OC(=O)c1ccc2ccccc2c1	7668401	DUMNPFSFZBNBTO-UHFFFAOYSA-N	278.307	4.068	0	40	CIAB	
CC(C)[C@H](C)NC(=O)C1c2ccccc2Oc2ccccc21	7804092	PTSIAALYQIXNQQ-ZDUSSCGKSA-N	295.382	4.085	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(C(C)C)cc2)c(C)n1C	8051648	QPLZWTWFJPNEHR-UHFFFAOYSA-N	270.376	4.018	0	40	CIAB	
CC(C)c1ccc(CCC(=O)NCCc2ccccc2)cc1	13608617	LSUKNQDDJDDEII-UHFFFAOYSA-N	295.426	4.102	0	40	CIAB	
c1ccc(/N=c2\snc(-c3ccccc3)s2)cc1	16952997	NZGRFRUVQVRRPD-PFONDFGASA-N	270.382	4.104	0	40	CIAB	
CC[C@H](NC(=O)[C@H](C)Oc1cccc(C)c1)c1ccccc1	22526115	ZOTADBRSADOZJO-YJBOKZPZSA-N	297.398	4.030	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCc2ccccc21	24837662	JQPZJJINDSCOOX-MRXNPFEDSA-N	285.774	4.399	0	40	CIAB	
Cc1ccc(OC(F)F)c(-c2csc(NC3CC3)n2)c1	28756952	GLTZJHCQHYZSPH-UHFFFAOYSA-N	296.342	4.294	0	40	CIAB	
CCOC(=O)c1c(-c2ccccc2)ncc2ccccc12	38312092	VDXIIVMJKHHOJJ-UHFFFAOYSA-N	277.323	4.079	0	40	CIAB	
CC[C@H](NC(=O)CCc1ccccc1)c1ccc(C)cc1	38755419	QKOLMKLCRKXLQT-SFHVURJKSA-N	281.399	4.195	0	40	CIAB	
Cc1cccc(NC(=O)N2CCC[C@@H]2c2ccsc2)c1	40527903	YFKQLZSIILKSJD-OAHLLOKOSA-N	286.400	4.426	0	40	CIAB	
CO[C@@H]1C2=C([C@@H]3C=C(C)[C@H]2CC3)[C@H](OC)c2ccccc21	45027981	PYZKJRPCJHDHJE-PRSFTHDCSA-N	282.383	4.358	0	40	CIAB	
CC[C@H](C)Nc1ccc([C@H]2CCCCN2CC(C)C)cn1	72213546	IOTUCYFNAHBCEW-DOTOQJQBSA-N	289.467	4.475	0	40	CIAB	
CCCN1CCCC[C@@H]1c1cccnc1N1CCCCC1	72216120	VLNKZLLKXMAPFM-QGZVFWFLSA-N	287.451	4.009	0	40	CIAB	
CCOc1c(Cl)cc(CNc2ccccc2)cc1OC	75826027	ITCFNJJLGRSMBU-UHFFFAOYSA-N	291.778	4.359	0	40	CIAB	
CN(CCC1CCCCC1)C(=O)Nc1ccsc1	79095689	FQHAPWWUUHHHPN-UHFFFAOYSA-N	266.410	4.182	0	40	CIAB	
COC(=O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1	104339492	LYLDVFMDWDWGDI-XNTDXEJSSA-N	290.721	4.193	0	40	CIAB	
Cc1cc(C)c(C(=O)NC2CCCCCCC2)cc1C	225648166	YYVAWRDTZCLEAW-UHFFFAOYSA-N	273.420	4.455	0	40	CIAB	
CCC(C)(C)C(=O)c1ccc(F)cc1C(F)(F)F	382728621	SKYZEJNUJSHIQP-UHFFFAOYSA-N	262.246	4.463	0	40	CIAB	
FC(F)c1ccc(Br)cc1OC(F)(F)F	585672861	KBHILJZUGRPMDE-UHFFFAOYSA-N	291.013	4.285	0	40	CIAB	
OCc1cc(-c2cccs2)nc2ccc(Cl)cc12	685937024	HJGWVZWEUBNIGC-UHFFFAOYSA-N	275.760	4.109	0	40	CIAB	
c1ccc2sc(SCc3ccc4nonc4c3)nc2c1	34402	AJZBXJVMPJTEIE-UHFFFAOYSA-N	299.380	4.125	0	40	CIAB	
CCOc1nc(-c2ccccc2Cl)nc2ccccc12	499674	HJUWSYFWKLDZAG-UHFFFAOYSA-N	284.746	4.349	0	40	CIAB	
Cc1cccc(CSc2nc3cc(C)ccc3[nH]2)c1	512941	UHRYKMHCMYVFES-UHFFFAOYSA-N	268.385	4.472	0	40	CIAB	
Cc1ccc(CNc2ncnc3cc(Cl)ccc23)cc1	1405661	NLCQSIOLVLJOQE-UHFFFAOYSA-N	283.762	4.204	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2ccc(OC(C)C)cc2)cc1	1937376	DKXMWZBTJBPHAL-MDWZMJQESA-N	295.382	4.434	0	40	CIAB	
CCCC(=O)Nc1nc2ccc(C(C)C)cc2s1	4325822	YGSYEIQVZRBTBV-UHFFFAOYSA-N	262.378	4.158	0	40	CIAB	
Cc1ccc(CNC23CC4CC(CC(C4)C2)C3)s1	6478458	ZWQWANWMPZCDJR-UHFFFAOYSA-N	261.434	4.115	0	40	CIAB	
CCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1	7571853	RRALDVAYGHRCIW-UHFFFAOYSA-N	288.391	4.045	0	40	CIAB	
Cc1cc(C(=O)N[C@@H]2CCCc3ccccc32)c(C)s1	8232268	KOJJIVPAWRQANK-MRXNPFEDSA-N	285.412	4.172	0	40	CIAB	
C[C@@H](NC(=O)C1CCCCC1)c1cc2ccccc2o1	8237586	FEMKJSPBMLAVQP-GFCCVEGCSA-N	271.360	4.190	0	40	CIAB	
c1ccc([C@H]2CN(Cc3ccccn3)CC23CCCC3)cc1	12337396	DDGHTVWGMHHYEL-LJQANCHMSA-N	292.426	4.241	0	40	CIAB	
COc1cccc(NC(=O)Nc2cccc(SC)c2)c1	13048731	XTCALEXNYZJRJC-UHFFFAOYSA-N	288.372	4.061	0	40	CIAB	
CCCC(=O)Nc1ccc(N2CCC(C)CC2)c(Cl)c1	14258619	CPQSDDFDCGEIJQ-UHFFFAOYSA-N	294.826	4.315	0	40	CIAB	
CCCCCCNc1ccccc1Br	20358919	ZCGMWZZYYGVZEK-UHFFFAOYSA-N	256.187	4.441	0	40	CIAB	
Cc1cc(C)cc(-c2n[nH]c(Nc3ccc(Cl)cc3)n2)c1	20411696	NETRTYOFEWTLHK-UHFFFAOYSA-N	298.777	4.486	0	40	CIAB	
CN(C(=O)c1cccc(Cl)c1)[C@H]1CCc2ccccc21	30978072	WCUZZVKQYMXDTC-INIZCTEOSA-N	285.774	4.100	0	40	CIAB	
CCOC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1	39220521	SPWPPXQXMUOYDD-UHFFFAOYSA-N	290.746	4.096	0	40	CIAB	
Cc1ccc(C(=O)N2CCCCc3ccccc32)s1	40133980	PGZHUSNTRQMZJY-UHFFFAOYSA-N	271.385	4.040	0	40	CIAB	
O[C@@H](c1ccc(-c2ccccc2)cc1)c1cccs1	40245124	NMKGDRPFJKZGMN-KRWDZBQOSA-N	266.365	4.497	0	40	CIAB	
CCc1ccc(NC(=O)N[C@@H](C)CCc2ccccc2)cc1	44845461	AQZAIVSZKHHXBF-HNNXBMFYSA-N	296.414	4.392	0	40	CIAB	
Fc1cccc(-c2ccc(C(F)(F)F)nc2F)c1	47204598	YWGZGOQTFBSKHL-UHFFFAOYSA-N	259.177	4.046	0	40	CIAB	
CCCn1ccc2cc(NC(=O)c3ccc(C)nc3)ccc21	51421154	HRYZNYRQYURXDJ-UHFFFAOYSA-N	293.370	4.007	0	40	CIAB	
Cc1ccccc1NCc1ccc(O)c(Br)c1	57997918	OCASTSVXNIYGBA-UHFFFAOYSA-N	292.176	4.075	0	40	CIAB	
Clc1ccc(-c2nnc(CNc3ccccc3)o2)cc1	62650055	KEQICDDHWAMGPM-UHFFFAOYSA-N	285.734	4.002	0	40	CIAB	
Brc1nc(-c2ccccc2)c2ccccc2n1	72192183	JPIYIAGTHDVLKD-UHFFFAOYSA-N	285.144	4.059	0	40	CIAB	
CCN1CCCC[C@@H]1c1ccc(N(C(C)C)C(C)C)nc1	72212972	FXRCDDJNEHOWND-QGZVFWFLSA-N	289.467	4.252	0	40	CIAB	
CCN1CCCC[C@@H]1c1cccnc1N(C)c1ccccc1	72214274	FVPVOARHOGYRLX-GOSISDBHSA-N	295.430	4.396	0	40	CIAB	
Clc1ccc(Cl)c2ncc(Br)cc12	95098193	SSEFXWGQYMRQTG-UHFFFAOYSA-N	276.948	4.304	0	40	CIAB	
CSc1nc2ccc(F)cc2n1-c1ccccc1F	95348256	DXPAKPURLMQMTF-UHFFFAOYSA-N	276.311	4.026	0	40	CIAB	in-vitro
Cc1ccc(C(=O)c2cc(Cl)ccc2C)cc1F	95916567	QEAIEOYBJMNJPU-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2	100335408	MYAZRXOACQVDBY-GIPNMCIBSA-N	283.293	4.080	0	40	CIAB	
Brc1ccc([C@@H]2C[C@@H]2CN2CCCCC2)cc1	217799551	YOAAWXGZILTNEY-HIFRSBDPSA-N	294.236	4.039	0	40	CIAB	
Cc1ccccc1O[C@@H](C)C(=O)NC(C)(C)CC(C)(C)C	224413598	IDEVWLLVGYADAE-AWEZNQCLSA-N	291.435	4.093	0	40	CIAB	
Nc1ccccc1[C@H](O)CCc1ccc(Cl)c(Cl)c1	242688429	VPWSZMRAXUXTAH-OAHLLOKOSA-N	296.197	4.242	0	40	CIAB	
C[C@H]1C[C@H](C(C)(C)[C@H]2C[C@H](C)[C@@H](N)[C@H](C)C2)C[C@@H](C)[C@@H]1N	255189332	PEFNOPTWQPSGBF-MVWPQELCSA-N	294.527	4.032	0	40	CIAB	
Cc1ccc(NC(=O)COc2ccccc2C(C)C)cc1	133446	BOYZSWRMYBREHZ-UHFFFAOYSA-N	283.371	4.136	0	40	CIAB	
Cc1cccc(NC(=O)[C@H](C)Oc2ccc(C)cc2C)c1	364846	LACYKPGXQZXSRP-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
Nc1ccc(-c2csc(-c3ccccc3)n2)cc1	2455752	IOPGDXLYFPHBLA-UHFFFAOYSA-N	252.342	4.059	0	40	CIAB	
FC(F)Oc1ccccc1-c1nnc(-c2cccs2)o1	2803927	CVGMOSSEHLYUMJ-UHFFFAOYSA-N	294.282	4.067	0	40	CIAB	
Cc1cc(C)cc(NC(=O)CSc2ccccc2F)c1	3473673	SYJCSWIJJCVYGR-UHFFFAOYSA-N	289.375	4.173	0	40	CIAB	
COC(=O)[C@]1(C)CC[C@@H](CCc2ccccc2)C1(C)C	3846214	JOLMEGIGGGABOB-QAPCUYQASA-N	274.404	4.235	0	40	CIAB	biogenic
C/C=C\C(=O)OC1CCC(C2CCCCC2)CC1	5732348	KGMICROLSCJOKN-KXFIGUGUSA-N	250.382	4.245	0	40	CIAB	
CC(=O)O[C@H](C)[C@H](C)C[C@@H]1[C@H](C)CCCC1(C)C	6030820	URFHDVSDYWQMJU-RGCMKSIDSA-N	254.414	4.427	0	40	CIAB	
CC(C)c1ccccc1NC(=O)c1cnc2ccccc2n1	6607651	YTVVFGDFXWYWKA-UHFFFAOYSA-N	291.354	4.006	0	40	CIAB	
CSc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1	8048995	WDRLSCNFGBFBNI-UHFFFAOYSA-N	282.368	4.142	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)Nc2ccccc2OC)cc1	8087221	DYKWZEJDDUDEAP-CYBMUJFWSA-N	298.386	4.140	0	40	CIAB	
Cc1cc2nc(-c3ccc(N)c(C)c3)oc2cc1C	8703364	MOFVSOYKNHCGMB-UHFFFAOYSA-N	252.317	4.002	0	40	CIAB	
Cc1ccc(/C=C/C(=O)N2CCC[C@H]2c2ccccc2)cc1	9895817	CXMDLCYOSJBARQ-KQDNUWKFSA-N	291.394	4.372	0	40	CIAB	
O=C(Nc1ccccc1)N1CCC[C@H]1c1ccccc1	10463752	CUUWICAKTGQMST-INIZCTEOSA-N	266.344	4.056	0	40	CIAB	
CC(C)Nc1ncc(-c2cccs2)c(-c2cccnc2)n1	12220245	DCXRTVWEGMIKTA-UHFFFAOYSA-N	296.399	4.087	0	40	CIAB	
Cc1cccc(C(=O)N[C@@H](C)c2cc3ccccc3o2)c1	12996679	OSNMTBNYMXAPSQ-ZDUSSCGKSA-N	279.339	4.232	0	40	CIAB	
C[C@H](NC(=O)c1ccc(Cl)o1)c1cccc(Cl)c1	13012656	WYVUDTGXHKWHIA-QMMMGPOBSA-N	284.142	4.077	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=O)c1ccc(Cl)cc1F	14261903	FIKLYTMZEMKLPE-LLVKDONJSA-N	291.753	4.279	0	40	CIAB	
Cc1cnccc1CN[C@@H]1[C@H]2CCC[C@@H]2[C@H]1c1ccccc1	19239544	GAOIPVOSZLYRCS-VNTMZGSJSA-N	292.426	4.062	0	40	CIAB	
Fc1ccccc1Cn1c(C(F)F)cc2cccnc21	19349742	OEDXWRKQKIJRAF-UHFFFAOYSA-N	276.261	4.161	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@@H](CC)Oc1ccc2ccccc2c1	22523892	SGKMIJWHUFFHLL-KBXCAEBGSA-N	299.414	4.302	0	40	CIAB	
CCCCN(CCCC)C(=O)c1c(F)cccc1F	32181376	BTXNGJCNHCDPDU-UHFFFAOYSA-N	269.335	4.007	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1c[nH]c2ccccc12	37361548	CLHBCJIUYUUZNP-UHFFFAOYSA-N	255.704	4.052	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)N(C)Cc1ccccc1	40099000	HZTLEJQVVZJYOI-UHFFFAOYSA-N	296.414	4.475	0	40	CIAB	
CCCNc1cc(C)nc2c(C)c(-c3cccc(C)c3)nn12	40216818	FHXNAZTZXZKBKS-UHFFFAOYSA-N	294.402	4.143	0	40	CIAB	
Cc1cccc(NCc2ccc(Cl)c(Cl)c2)n1	72228423	APSKAGOYJSLJJK-UHFFFAOYSA-N	267.159	4.309	0	40	CIAB	
Clc1cccc(Cn2ccnc2-c2cccs2)c1	95464318	YPSLWGXKBUCURN-UHFFFAOYSA-N	274.776	4.313	0	40	CIAB	
COc1cccc(NC(=O)Nc2c(C)cc(C)cc2C)c1	113520731	SZOHJXURXVHTJU-UHFFFAOYSA-N	284.359	4.264	0	40	CIAB	
O=C1c2c(ccc3ccccc23)C[C@@H]1c1ccccc1	196451118	IZVMNGHVRKMQJT-QGZVFWFLSA-N	258.320	4.362	0	40	CIAB	
Cc1ccc(N(C)C(=O)c2ccc(Cl)cc2)cc1C	222943717	BITDQVWHJBRGEP-UHFFFAOYSA-N	273.763	4.233	0	40	CIAB	
CCN(Cc1ccccc1)C(=O)CCc1ccc(C)c(C)c1	223427586	VZRJOYCTMVRWKC-UHFFFAOYSA-N	295.426	4.285	0	40	CIAB	
CC(C)Sc1ccccc1C(=O)NCC1=CCCCC1	224640294	BMDDEOBKRLBRMQ-UHFFFAOYSA-N	289.444	4.417	0	40	CIAB	
CCC1(CC)C[C@H](NC(=O)c2ccco2)c2ccccc2O1	225733049	SXLBITCCXVKIAO-AWEZNQCLSA-N	299.370	4.092	0	40	CIAB	
O=C(c1ccc(Cl)c(C(F)(F)F)c1)C1CCC1	575361380	ZDVRBDXCTMOIML-UHFFFAOYSA-N	262.658	4.342	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)C(Cl)=C(Cl)Cl	159296	VNYJPLUXYCTVIW-UHFFFAOYSA-N	284.957	4.164	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1cc(C)ccc1C	514786	UGBLDGUMSUQNCE-UHFFFAOYSA-N	267.372	4.427	0	40	CIAB	
Cc1ccc(C(C)C)cc1NC(=O)c1ccccc1C(=O)O	1672429	ORTPQPDFKDHJPY-UHFFFAOYSA-N	297.354	4.069	0	40	CIAB	
Cc1ccc(C(=O)CCc2ccccc2C)c(C)c1	2516380	MESYVKNYLRLEDQ-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
CN(N=O)c1ccc(/C=C2/C=Cc3ccccc32)cc1	4945882	SDGUDTKZDLHXCZ-QINSGFPZSA-N	262.312	4.372	0	40	CIAB	
Cc1cs/c(=N\c2ccccc2)n1C1CCCC1	6597518	JTCZUEHHHDXIKO-NXVVXOECSA-N	258.390	4.206	0	40	CIAB	
O=C(/C=C/c1cc(Cl)cc(Cl)c1)NC1CCCC1	10409794	DQJAFNJEIGAATF-AATRIKPKSA-N	284.186	4.065	0	40	CIAB	
C[C@H]1C(=O)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1	13146934	DZCQBSKDIIAQHT-POZUXBRTSA-N	279.383	4.010	0	40	CIAB	
O=C(c1ccc(-c2cccc(Cl)c2Cl)o1)N1CCC1	14068550	YTBCDDUGUWLEKB-UHFFFAOYSA-N	296.153	4.099	0	40	CIAB	
O=C(Nc1ccccc1O)c1ccc(-c2ccccc2F)o1	14244097	DICCZGYBSHADBL-UHFFFAOYSA-N	297.285	4.044	0	40	CIAB	
CCc1ccccc1NCc1ccc2[nH]ccc2c1	15424269	INIKUQBQDYELHF-UHFFFAOYSA-N	250.345	4.342	0	40	CIAB	
C[C@H](NC(=O)c1cccs1)c1ccc2c(c1)CCCC2	21934033	JPBDLFDDBOBOID-LBPRGKRZSA-N	285.412	4.118	0	40	CIAB	
CC(C)c1cc(C(=O)Nc2ccccn2)c2ccccc2n1	32092772	IOQQRKUPAVKQDH-UHFFFAOYSA-N	291.354	4.006	0	40	CIAB	
CCOc1cccc(CNc2ccc(C)cc2C)c1	32108608	REAWRKDFMZGXKP-UHFFFAOYSA-N	255.361	4.314	0	40	CIAB	
CC[C@@H](C)SCC(=O)c1ccccc1Br	35182565	CRGPPWGCWLVQBO-SECBINFHSA-N	287.222	4.164	0	40	CIAB	
Cc1cc(Br)ccc1C(=O)Cc1ccccc1	38127070	QFVQNIJTXURCKH-UHFFFAOYSA-N	289.172	4.183	0	40	CIAB	
Cc1ccc(-c2cc(-c3ccc(C)cc3C)nc(N)n2)cc1	71977976	MPTALPMRYNBSJS-UHFFFAOYSA-N	289.382	4.318	0	40	CIAB	
O=C(c1cc(F)cc(Cl)c1)c1ccc(F)c(F)c1F	95916226	WFFINVSTHOFZEA-UHFFFAOYSA-N	288.627	4.127	0	40	CIAB	
C[C@@H]1CC2=C(C[C@@]1(C)[C@@]1(C)NCCO1)C(C)(C)CCC2	105689202	FQJQKNKQNJSHCA-XWIAVFTESA-N	277.452	4.265	0	40	CIAB	biogenic
C[C@@H]1[C@@H](NC(=O)Cc2cccc3ccccc23)CCC[C@H]1C	105926246	DKHQGZKYJKADBF-VCBZYWHSSA-N	295.426	4.323	0	40	CIAB	
O[C@@H](c1ccccc1F)c1ccc2c3c(cccc13)CC2	158861868	WVCXHBGHEIBCHC-LJQANCHMSA-N	278.326	4.159	0	40	CIAB	
CC1=CC(C)(C)N([C@@H](C(=O)O)C(C)C)c2cc(C)ccc21	223208912	SLMOQCHRRHMCMN-MRXNPFEDSA-N	287.403	4.106	0	40	CIAB	
Cc1cc(C23CC4CC(CC(C4)C2)C3)cc2nc[nH]c12	226303619	VATGZGPWDJBGGD-UHFFFAOYSA-N	266.388	4.339	0	40	CIAB	
CC[C@@H](C)N1c2ccc(C=O)cc2[C@H](C)CC1(C)C	260624722	UHOSOKATWVEROA-CHWSQXEVSA-N	259.393	4.390	0	40	CIAB	
CSCCC(=O)c1ccc(-c2ccccc2)c(F)c1	575357318	GCSBQSQCJRIBEM-UHFFFAOYSA-N	274.360	4.429	0	40	CIAB	
CCOC(=O)c1ccc(C(=O)C[C@@H](C)CC(C)(C)C)o1	575361975	XDMOWDJHYRBCGS-LLVKDONJSA-N	280.364	4.101	0	40	CIAB	
COC(=O)c1cccc(C(=O)C[C@H](C)CC(C)(C)C)c1	575362490	QOPWZRGWHGCVMH-LBPRGKRZSA-N	276.376	4.118	0	40	CIAB	
Cc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1C	45987	KDIHETJHSKHNNE-UXBLZVDNSA-N	269.319	4.094	0	40	CIAB	
CC[C@@H]1CC[C@@]2(C)c3[nH]c4ccccc4c3CCCN2C1	488922	VWIGIUHQLACFJB-KUHUBIRLSA-N	282.431	4.451	0	40	CIAB	biogenic
Cc1cc(C)cc(C(=O)Nc2ccccc2Cl)c1	505917	WDHALJLTVVCCFQ-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
Oc1cc(Cl)ccc1-c1nc2ccccc2s1	1420828	SUNZOUNQHJKFPC-UHFFFAOYSA-N	261.733	4.322	0	40	CIAB	
S=c1ccc(Cc2ccc(Cl)cc2Cl)n[nH]1	3052260	AOKAGOZDKVLYMU-UHFFFAOYSA-N	271.172	4.037	0	40	CIAB	
Cc1ccccc1NC(=S)N(CC(C)C)CC(C)C	3258959	MYHLMBKHANPOTC-UHFFFAOYSA-N	278.465	4.306	0	40	CIAB	
C=CCSc1nc(-c2ccccc2)nc2c1CCCC2	4268538	MVCBZDVXQQVYQA-UHFFFAOYSA-N	282.412	4.301	0	40	CIAB	
O=C(Nc1ccccc1Cl)Nc1c[nH]c2ccccc12	5299937	LIXKVDGTEDVXMN-UHFFFAOYSA-N	285.734	4.465	0	40	CIAB	
O=C(c1ccc(-c2cccc(-c3cc[nH]n3)c2)cc1)C1CC1	19148776	DFLRDRXNYZZCIE-UHFFFAOYSA-N	288.350	4.336	0	40	CIAB	
Clc1ccc(Oc2ccc(Br)cc2)nc1	19442615	VPPLHBKBUFSNBY-UHFFFAOYSA-N	284.540	4.290	0	40	CIAB	
O=C(Nc1ccccc1Cl)C1(c2ccccc2)CCC1	25318197	PTRSILJVQRYHMY-UHFFFAOYSA-N	285.774	4.400	0	40	CIAB	
O=C(C[C@H]1C=CCC1)N1CCC(CCc2ccccc2)CC1	32865110	YLWYSBCQDJYZDD-IBGZPJMESA-N	297.442	4.214	0	40	CIAB	
CC(C)c1ccc(OCC[C@H]2CCCCN2)c(Cl)c1	42770786	OFCBIBXBIXTCLI-CQSZACIVSA-N	281.827	4.374	0	40	CIAB	
COc1ccc(NC(=O)Nc2ccc(C)c(F)c2)c(C)c1	51355919	MBPBMGXTZPXENF-UHFFFAOYSA-N	288.322	4.095	0	40	CIAB	
CC[C@@H](C)N(Cc1cc(C)n[nH]1)Cc1ccccc1Cl	55401011	NRFGBXMIBVQDSF-CYBMUJFWSA-N	291.826	4.172	0	40	CIAB	
Cc1oc(C)c(C(=O)Nc2cccc(-n3cccc3)c2)c1C	58174613	JHPFAYNDWKBBQW-UHFFFAOYSA-N	294.354	4.248	0	40	CIAB	
O=C(CCSc1ccccc1)NC1CCCCCCC1	59290231	NDUPXNVPFKWHLL-UHFFFAOYSA-N	291.460	4.398	0	40	CIAB	
O=C1[C@H]2CC[C@@H]3CC[C@@H](C[C@@]14C[C@@H]1CC[C@H]5CC[C@H]4[C@H]51)[C@H]32	71785702	LVWAEJTZJODBRA-KTPPZIOTSA-N	284.443	4.454	0	40	CIAB	
CC[C@@H](O)c1ccc(SCc2ccccc2)nc1C	72224493	AONCJBZCFHKKLN-OAHLLOKOSA-N	273.401	4.126	0	40	CIAB	
C[C@@H](NC(=O)c1cc(F)ccc1Cl)c1ccc(F)cc1	72331802	HJPAQLZQMGNTGF-SECBINFHSA-N	295.716	4.109	0	40	CIAB	
CC[C@@H](C)N(C(=O)c1cc(C)c(C)s1)[C@H](C)CC	95997608	PCUZXLRENUXBKB-VXGBXAGGSA-N	267.438	4.404	0	40	CIAB	
CC1CCN(CC23CC4C[C@@H](CC[C@H](C4)C2)C3)CC1	101150703	DQEIRLLLNVSEHK-MRLCAUJQSA-N	261.453	4.325	0	40	CIAB	
Cc1cccc2cc(C(=O)Nc3cccc(F)c3)oc12	148105675	PUIHSMFOHWQAOP-UHFFFAOYSA-N	269.275	4.133	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)CCc2ccccc2F)cc1	224756469	OJNLMNHLVWEWSK-CQSZACIVSA-N	299.389	4.198	0	40	CIAB	
CCO[C@](C)(CC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1	225649298	SNDGPOCBTQIUEU-SUMWQHHRSA-N	293.407	4.008	0	40	CIAB	
CCCCC[C@H](C(=O)c1ccc(C)cc1)N1CCCC1	299817085	ARMHZEVLKNFPAJ-QGZVFWFLSA-N	273.420	4.222	0	40	CIAB	in-vitro
O=C(c1cc(F)ccc1Cl)C(Cl)(Cl)Cl	307398486	UAISNMHADJIATF-UHFFFAOYSA-N	275.921	4.032	0	40	CIAB	
Cc1cc(C)c2c(c1)O[C@@H](c1ccc(N(C)C)cc1)CC2=O	148638	NGOBTDXPKBPUBB-QGZVFWFLSA-N	295.382	4.076	0	40	CIAB	
Cc1ccc2c(c1)C=C[C@@H](C)N2C(=O)c1ccccc1	501424	QXZZEBHIHCLHLL-CQSZACIVSA-N	263.340	4.057	0	40	CIAB	
O=C(Nc1ccc2c3c(cccc13)CC2)c1ccccc1	973853	HDSZLWXQHVRZIQ-UHFFFAOYSA-N	273.335	4.191	0	40	CIAB	
CSc1ccccc1-c1nnc(-c2ccccc2)o1	1397857	XNQSCZPDOBRILD-UHFFFAOYSA-N	268.341	4.126	0	40	CIAB	
COc1ccc(C(=O)CCc2ccccc2SC)cc1	2516598	ZPSBGFXYGLKJBU-UHFFFAOYSA-N	286.396	4.233	0	40	CIAB	
O=C(Cc1cccc2ccccc12)Nc1c(F)cccc1F	3333195	FXPFRWRRDSFCEZ-UHFFFAOYSA-N	297.304	4.299	0	40	CIAB	
Cc1cc(C)c(NC(=O)Cc2ccccc2Cl)c(C)c1	5559658	FGYBAZXOVQWZQD-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
Cc1ccc2c(c1/C=C/C=C/C(=O)O)[C@H](C)C[C@H](C)C2	13912193	GCHCATJQYLAKIS-UFSSINQASA-N	270.372	4.335	0	40	CIAB	
CC[C@H](NC(=S)Nc1cccc(C)c1)c1ccccc1	13931515	OAGOXGHSLKYHOL-INIZCTEOSA-N	284.428	4.433	0	40	CIAB	
S=C(Nc1cccc2ccccc12)N[C@H]1C[C@H]2CC[C@@H]1C2	16212343	OMWWVGUBVWLNCY-QEORTHHSSA-N	296.439	4.315	0	40	CIAB	
Cc1ccnc(SCc2c(Cl)cccc2Cl)n1	17009387	WCZPZDLTYXMSEN-UHFFFAOYSA-N	285.199	4.384	0	40	CIAB	
C[C@H](NC(=O)NC1CCCC1)c1ccc2ccccc2c1	20539356	OBQMCPADZFOMOJ-ZDUSSCGKSA-N	282.387	4.143	0	40	CIAB	
CCc1ccccc1O[C@@H](C)C(=O)Nc1c(C)cccc1C	30871290	VFAVSBMFZOIRPM-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
Cc1ccc(C)c([C@H](O)c2ccccc2Br)c1	40248374	ZQVCSTIDLGPNKP-OAHLLOKOSA-N	291.188	4.148	0	40	CIAB	
CC(C)(C)CC(C)(C)c1ccc(OC[C@H]2CCNC2)cc1	42773173	TYNMCSOYRBMRAL-HNNXBMFYSA-N	289.463	4.389	0	40	CIAB	
Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)CCC(C)C	48506766	MYTNOLZXKMHPBX-CQSZACIVSA-N	277.408	4.154	0	40	CIAB	
CC(C)N(Cc1ccccc1)Cc1ccnc(Cl)c1	50166111	VSMRJROQLBFQLD-UHFFFAOYSA-N	274.795	4.146	0	40	CIAB	
C[C@H](NC(=O)Nc1ccccc1)c1ccc2c(c1)CCC2	53753005	RIEAXJXOHIHPIN-ZDUSSCGKSA-N	280.371	4.058	0	40	CIAB	
O=C(O)[C@H]1C[C@@H]1c1ccc(-c2ccc(C(F)(F)F)cc2)o1	70453084	GKUZUXLOPTUTMJ-QWRGUYRKSA-N	296.244	4.154	0	40	CIAB	
CCCO[C@@H](CC)c1ccc(Br)cc1	72210023	NFSBAYCVMZVYQI-LBPRGKRZSA-N	257.171	4.327	0	40	CIAB	
Cc1cc(=S)[nH]cc1[C@H]1CCCN1C(=O)OC(C)(C)C	72218318	GBFGZFGPVLICBT-GFCCVEGCSA-N	294.420	4.125	0	40	CIAB	
CCC(=O)c1cnc(SC2CCCCC2)c(C)c1	72222790	PLYMZMKIZFQIEP-UHFFFAOYSA-N	263.406	4.408	0	40	CIAB	
C[C@@H]1CCN(Cc2nc3ccccc3o2)[C@H]2CCCC[C@@H]21	89929914	HWVBEEZYQVDRBW-FMKPAKJESA-N	284.403	4.228	0	40	CIAB	
CC1(C)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21	96026275	RQHWPIYENAVTLQ-UHFFFAOYSA-N	285.774	4.164	0	40	CIAB	
C[C@@H](Nc1cccc(CO)c1)c1ncc(-c2ccccc2)o1	96436819	AQHAUIHWCKEDPI-CYBMUJFWSA-N	294.354	4.007	0	40	CIAB	
Cc1occc1-c1nnc(SC[C@H]2C[C@H]3CC[C@H]2C3)o1	108388606	PJVZAQUUXAWMHI-SDDRHHMPSA-N	290.388	4.166	0	40	CIAB	
Clc1ccccc1Cc1c(Cl)ncnc1Cl	143081466	ZVEKBLINGFLMBM-UHFFFAOYSA-N	273.550	4.028	0	40	CIAB	
Cc1ccc(C(=O)NCc2cccc3ccccc23)c(C)c1	222894729	DWXMOTVVXWGVOR-UHFFFAOYSA-N	289.378	4.387	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)[C@@H](C)Oc1cccc(C)c1	224133432	VRGZLDKLQWUOGY-CVEARBPZSA-N	291.435	4.095	0	40	CIAB	
Cc1ccc([C@H](NC(=O)C(C)(C)C)c2ccccc2)cc1	225774965	BVGRAESRXXYAIN-QGZVFWFLSA-N	281.399	4.247	0	40	CIAB	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@]43C)C1=CCC2=O	253617557	VDFBQTVTYFYMFC-IAZQSEGYSA-N	286.415	4.087	0	40	CIAB	
Cc1csc(C(=O)NCCCc2cc3ccccc3o2)c1	390829333	DRCSILBRMVKNMV-UHFFFAOYSA-N	299.395	4.165	0	40	CIAB	
Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC3(C)C)cc1	477374	WGIFCGZCUYWUGB-KRWDZBQOSA-N	292.382	4.275	0	40	CIAB	
c1ccc2c(Nc3nc4ccccc4[nH]3)cccc2c1	513026	SAGOFKJRAUJNGJ-UHFFFAOYSA-N	259.312	4.460	0	40	CIAB	
CCN(C(=O)Nc1ccccc1Cl)c1ccccc1	1606215	NMUINKQPCJAADX-UHFFFAOYSA-N	274.751	4.398	0	40	CIAB	
CC(C)(C)CC(C)(C)c1c(O)cc(O)cc1Cl	1762535	DOPHBCOCJSMGSU-UHFFFAOYSA-N	256.773	4.465	0	40	CIAB	
ClC1(Cl)C[C@H]1Cn1c(C2CC2)nc2ccccc21	2442456	TZDQYMKTCZPXLX-JTQLQIEISA-N	281.186	4.108	0	40	CIAB	
Cc1ccc(NC(=O)OCc2nc3ccccc3s2)cc1	2657931	WROVYNFPTJAMHZ-UHFFFAOYSA-N	298.367	4.353	0	40	CIAB	
Cc1ccccc1COc1ncnc2sc3c(c12)CCC3	3455723	UOXMEXGOHJRXDY-UHFFFAOYSA-N	296.395	4.067	0	40	CIAB	
Cc1ccc2[nH]c(-c3cccs3)c(CCC(=O)O)c2c1	4218266	BQVVBHDQQNLPKT-UHFFFAOYSA-N	285.368	4.222	0	40	CIAB	
CN(C)c1ccc(C[C@@H]2CCc3ccccc32)cc1	4824739	WCHSWHWXUKUKBO-INIZCTEOSA-N	251.373	4.025	0	40	CIAB	
CCCCC(=O)Nc1nc2c(C)cc(C)cc2s1	5458503	UNMHLBSPZNUZCJ-UHFFFAOYSA-N	262.378	4.042	0	40	CIAB	
CC(C)CCNC(=O)/C(=C/c1ccccc1)c1ccccc1	6262828	IBDDQZZZUJLTIV-XDJHFCHBSA-N	293.410	4.390	0	40	CIAB	
CCCOc1ccccc1C(=O)Nc1cccc(C)c1	12406162	BUUUUNOIXYBSQW-UHFFFAOYSA-N	269.344	4.036	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)c1	13710198	OPMYYGONNNJBOX-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
Cc1c(C(=O)c2ccccc2)oc2ccc(F)cc12	15215887	HAEBEEYYPSYCPT-UHFFFAOYSA-N	254.260	4.111	0	40	CIAB	
CC[C@@H](N)c1nc2ccccc2n1Cc1ccc(Cl)cc1	19735018	YZXUIVPRPAFCFV-CQSZACIVSA-N	299.805	4.148	0	40	CIAB	
CCC[C@@H](O)c1nc2ccccc2n1Cc1ccc(C)cc1	20897560	ZJOOFRTXFYOLOR-GOSISDBHSA-N	294.398	4.227	0	40	CIAB	
Cc1cccc(OCCNc2nc3ccccc3s2)c1	25371370	SIOXJYJVVIFJHT-UHFFFAOYSA-N	284.384	4.096	0	40	CIAB	
O=C(N[C@H](c1cccs1)C1CCCC1)c1ccco1	31806460	UTMNHNRIFXBOGC-AWEZNQCLSA-N	275.373	4.002	0	40	CIAB	
O=Cc1cc2c(s1)/C(=C1\CCc3ccsc31)CC2	33305644	OUUODGWJAYKMBP-OUKQBFOZSA-N	272.394	4.425	0	40	CIAB	
Cc1c(C(=O)O)oc2cc(OCc3ccccc3)ccc12	35686274	UAGJEOMFGCRDQX-UHFFFAOYSA-N	282.295	4.018	0	40	CIAB	
Cc1nc(CSc2cc(-c3ccccc3)ncn2)cs1	36709730	DLBULTKDHKHJSU-UHFFFAOYSA-N	299.424	4.201	0	40	CIAB	
Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2o1	36927194	QQFBKYYOYYRUFG-UHFFFAOYSA-N	279.126	4.384	0	40	CIAB	
O[C@H](c1ccc(-c2ccccc2)cc1)c1cccs1	40245125	NMKGDRPFJKZGMN-QGZVFWFLSA-N	266.365	4.497	0	40	CIAB	
CCCCCOc1ccc(NC(=O)c2ccccc2O)cc1	59474398	GHPKXRVFIMCRCA-UHFFFAOYSA-N	299.370	4.214	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@@H]1c1ccc(=S)[nH]c1	72217029	ZKSFIVWCEUAVEU-GFCCVEGCSA-N	294.420	4.206	0	40	CIAB	
C[C@H](NC(=O)CCCc1cccs1)[C@H]1C[C@H]2CC[C@H]1C2	108924777	HDOBXSILQFAEFC-RZLSGREXSA-N	291.460	4.012	0	40	CIAB	
Cc1ccc(C(=O)NCc2cccc(OC(C)C)c2)c(C)c1	225652263	RLXCKTCZBNECLW-UHFFFAOYSA-N	297.398	4.021	0	40	CIAB	
Cc1ccc(NC(=S)NC2(C)CCCCC2)c(C)c1	225841984	CNNDGBIFMBJPSF-UHFFFAOYSA-N	276.449	4.313	0	40	CIAB	
CCCN(CCC)C(=O)c1ccc2nc(Cl)sc2c1	225977785	DJEJBHKKPWTFNU-UHFFFAOYSA-N	296.823	4.212	0	40	CIAB	
CC(=O)Nc1ccc(/C=C/c2ccc(Cl)cc2)c(N)c1	255189179	OFQVTAHVTKVHCB-GORDUTHDSA-N	286.762	4.051	0	40	CIAB	
CCCCc1ccc(C(=O)COCc2ccccc2)cc1	382675165	MVUBSIPAOYPLGY-UHFFFAOYSA-N	282.383	4.429	0	40	CIAB	
FC(F)(F)Oc1cc(Cl)c2nccc(Cl)c2c1	699672729	UZEDNDZFOFGCAO-UHFFFAOYSA-N	282.048	4.440	0	40	CIAB	
O=C1c2ccccc2C(=O)c2c(Cl)ccc3cccc1c23	44144	KSURUOCVQMGISN-UHFFFAOYSA-N	292.721	4.269	0	40	CIAB	
O=C(Nc1ccc(Cl)cn1)c1ccc2ccccc2c1	333589	RGQUXAYYSQWROV-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
Cc1ccc(-c2[nH]ncc2CN(C)Cc2ccccc2)cc1	819509	IONDIFPOHMGVIT-UHFFFAOYSA-N	291.398	4.017	0	40	CIAB	
COc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1	4140786	SADQNNIVDUABSE-CSKARUKUSA-N	277.323	4.119	0	40	CIAB	biogenic
Cc1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2	4673411	LORYVZHISCCOSW-UHFFFAOYSA-N	269.388	4.150	0	40	CIAB	
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC(=O)C(Cl)(Cl)Cl	4727154	ZKHDTWGOUFEFQK-VAOFZXAKSA-N	299.625	4.115	0	40	CIAB	
CCCNc1nnc(-c2ccc(C(C)(C)C)cc2)s1	4992812	GTHZECSURWUUAS-UHFFFAOYSA-N	275.421	4.325	0	40	CIAB	
CCCCCNC(=O)C(c1ccccc1)c1ccccc1	6042286	PPEPMMLSTMCXOZ-UHFFFAOYSA-N	281.399	4.125	0	40	CIAB	
C[C@@H]1CCC[C@H](NC(=O)Nc2cccc(Cl)c2)[C@@H]1C	6175649	VHKKREFCQLNRKR-GYSYKLTISA-N	280.799	4.286	0	40	CIAB	
CCOc1ccc(/C=N/c2ccc(CC)cc2)cc1C(=O)O	8084627	JGIUMYQNXQMNPC-XDHOZWIPSA-N	297.354	4.097	0	40	CIAB	
Cc1ccc(NC(=O)/C=C/c2ccc(C)o2)c(Cl)c1	8428043	FJSPTXOTJUESBA-SOFGYWHQSA-N	275.735	4.202	0	40	CIAB	
C/C=C\C(=O)O[C@@H]1CCCC[C@@H]1C1CCCCC1	8652251	HHIRENLWAMNJJS-WIEWLIAGSA-N	250.382	4.245	0	40	CIAB	
Clc1ccc2c(SCc3ccon3)ccnc2c1	12375235	NUTYLLFPZZANJH-UHFFFAOYSA-N	276.748	4.169	0	40	CIAB	
Cc1ccc2nc(S[C@@H](C)C(=O)c3ccccc3)[nH]c2c1	12635113	GUDCCFZQSBTWOQ-LBPRGKRZSA-N	296.395	4.235	0	40	CIAB	
c1cncc(-c2nc(NC3CCCC3)c3ccccc3n2)c1	13137674	WRPPYAYLCGHEDY-UHFFFAOYSA-N	290.370	4.046	0	40	CIAB	
Cc1ccc(S[C@H](C)C(=O)N(C)c2ccccc2)cc1	13647654	WSFOGKPXMULZLO-CQSZACIVSA-N	285.412	4.139	0	40	CIAB	
COC(=O)c1c(C)[nH]c(-c2ccccc2)c1-c1ccccc1	16249235	BXGJPJLACRFDRG-UHFFFAOYSA-N	291.350	4.444	0	40	CIAB	
c1ccc([C@H]2NCC3(CCCC3)c3ccccc32)cc1	19789195	MFYDBKIIEQPSAM-GOSISDBHSA-N	263.384	4.191	0	40	CIAB	
Cc1ccccc1NC(=O)Nc1ccc(N2CCCC2)cc1	32610253	AEYHFXBPYDHTQQ-UHFFFAOYSA-N	295.386	4.239	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=O)NCCC1=CCCCC1	32843777	TZNYASYIUNOQBA-HNNXBMFYSA-N	286.419	4.246	0	40	CIAB	
CC(C)(C)C(=O)Nc1cccc(Cl)c1N1CCCCC1	33764485	OBWPSXDTWOQLOO-UHFFFAOYSA-N	294.826	4.315	0	40	CIAB	
Cc1ccc(C)c([C@H](C)Nc2ccc(C(=O)O)cc2C)c1	37120572	QRRAMXGTVIWMAF-AWEZNQCLSA-N	283.371	4.483	0	40	CIAB	in-vitro
CC[C@@H](C)SCC(=O)N[C@@H](C)c1ccccc1Cl	40024189	AJIBKNOTJUQZDT-MNOVXSKESA-N	285.840	4.049	0	40	CIAB	
CCc1cccc(NC(=O)N[C@@H](C)c2ccc(C)o2)c1	40098833	ONEBMBJXKMJBGC-LBPRGKRZSA-N	272.348	4.033	0	40	CIAB	
Clc1ccc(CNNc2nc3ccccc3s2)cc1	40542189	OGCQDKVYEMXMOU-UHFFFAOYSA-N	289.791	4.066	0	40	CIAB	
COc1ccc(OC)c2c1[C@H]1C=C[C@@H]2[C@@]23C=C[C@@]12CC=CC3	45028015	ZYPWYOGMGZRBNB-GOFCXKROSA-N	292.378	4.347	0	40	CIAB	
c1ccc(-c2cnc(CN3CCC[C@@H]3c3ccc[nH]3)o2)cc1	48251250	HSVNDHDTGYWZGY-MRXNPFEDSA-N	293.370	4.007	0	40	CIAB	
Cn1cc(CNC2C3CC4CC(C3)CC2C4)c2ccccc21	57353177	CMJSVPMBABXICB-UHFFFAOYSA-N	294.442	4.093	0	40	CIAB	
Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C)cc1C	64982564	FMHZZZUGXCPOGK-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
Cc1ccc(NCc2cn(-c3ccccc3)nc2C)cc1	69830854	JSOMSVXMBGORSX-UHFFFAOYSA-N	277.371	4.101	0	40	CIAB	
CO[C@H](C)c1ccc(Br)c2ccccc12	85391273	VEWUOALUOCHEMM-SECBINFHSA-N	265.150	4.310	0	40	CIAB	
O=C(Nc1ccc(N2CCCCC2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2	104126362	RVVSRYJNCMEMSK-RLFYNMQTSA-N	298.430	4.052	0	40	CIAB	
Cc1ccc(NC(=S)NCCSC(C)(C)C)cc1C	107549753	NYFKJHKONKGDBB-UHFFFAOYSA-N	296.505	4.122	0	40	CIAB	
CC(C)c1ccnc2cc(Br)ccc12	575423359	MLERYFQCBMBALA-UHFFFAOYSA-N	250.139	4.121	0	40	CIAB	
CC(C)=CCC/C(C)=C/C[C@@]12CC(=O)CC[C@@H]1OC(=O)C2	1772591505	ZTEFEBRJCHCJNM-AOXAOBTDSA-N	290.403	4.124	0	40	CIAB	
CCn1c(-c2ccccc2)c(C(=O)O)c2ccccc21	480363	QCJBVOOBDOKLDR-UHFFFAOYSA-N	265.312	4.026	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)COc1ccccc1	568978	MJAUWUAEMJPYER-AWEZNQCLSA-N	283.371	4.218	0	40	CIAB	
CCCCCC[C@@H]1CC1(Br)Br	2144921	WPTBDWWKCWNJPL-MRVPVSSYSA-N	284.035	4.463	0	40	CIAB	
O=C(Cc1ccccc1F)c1ccc(Br)cc1	2579756	MDIICZPWRDMJQT-UHFFFAOYSA-N	293.135	4.014	0	40	CIAB	
O=C(Cc1ccccc1)[C@@H](c1ccccc1)N1CCCCC1	3845168	IQYUUNSUUQFPGM-HXUWFJFHSA-N	293.410	4.025	0	40	CIAB	biogenic
COc1cccc(C(=O)c2ccc(Cl)c(Cl)c2)c1	4254541	IPGJDBBWKZKVEQ-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
CCc1ccc(Cl)c(CC)c1NC(=O)c1ccncc1	6236017	AUXDBNFAGKSMOF-UHFFFAOYSA-N	288.778	4.112	0	40	CIAB	
CCCCCCOc1ccc(N)cc1C(F)(F)F	8702484	LPCBBRFCNXCMSK-UHFFFAOYSA-N	261.287	4.247	0	40	CIAB	
Cc1ccc(C(=O)NCC2(c3ccccc3)CCC2)c(C)c1	10221349	DPEXZXLXDKLPHD-UHFFFAOYSA-N	293.410	4.155	0	40	CIAB	
C(=C/c1nnc(SCc2ccccc2)[nH]1)\c1ccccc1	12834482	WYDHAOCVFSTQEA-VAWYXSNFSA-N	293.395	4.267	0	40	CIAB	
O=C(CCCc1cccs1)Nc1cccc2cccnc12	14516985	CMBOKZRMZRGANV-UHFFFAOYSA-N	296.395	4.258	0	40	CIAB	
Cc1cc(C)cc(NC(=S)N(C)c2ccccc2)c1	16211780	OOAJYRGFZRYBKK-UHFFFAOYSA-N	270.401	4.137	0	40	CIAB	
CCOC(=N)CCCCCCCCC(=N)OCC	16926049	IDBYIBWHIDWBAN-UHFFFAOYSA-N	256.390	4.135	0	40	CIAB	
Cc1ccc(CN(C)C(=O)c2ccc(OC(C)C)cc2)cc1	22517101	YKXFMEDYGBHOPI-UHFFFAOYSA-N	297.398	4.054	0	40	CIAB	
O=C(c1cnc2ccccc2c1)c1ccccc1Cl	45028939	CNSFWHKISMRSTP-UHFFFAOYSA-N	267.715	4.119	0	40	CIAB	
C(=C/c1ccccc1)\COc1ccc2ncccc2c1	65205927	RSAANEADEOMZEB-VMPITWQZSA-N	261.324	4.327	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@@H]1c1ccc(Cl)nc1	72211471	VKDAYSIUOFGGKP-GFCCVEGCSA-N	296.798	4.197	0	40	CIAB	
CC[C@H](COC)N[C@@H](c1ccc(F)cc1F)C(C)(C)C	97017310	DMPLLIQINSAYDM-DOMZBBRYSA-N	285.378	4.067	0	40	CIAB	
CC(C)(C)C(=O)N1[C@@H]2CC[C@@H]1CC(c1ccc(F)cc1)C2	100166305	PEVFKTKUGDHKLF-HZPDHXFCSA-N	289.394	4.109	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)[C@@H](C)Oc1cccc(C)c1	224133378	VRGZLDKLQWUOGY-HZPDHXFCSA-N	291.435	4.095	0	40	CIAB	
COc1ccc([C@H](O)c2ccc(-c3ccccc3)cc2)cc1	226291280	MEMTYYNVJKIDTH-HXUWFJFHSA-N	290.362	4.444	0	40	CIAB	
CCC[C@H](C)C(=O)c1cc(Br)cs1	233326400	KPRBXEFFFHFRSK-ZETCQYMHSA-N	261.184	4.130	0	40	CIAB	
CCn1c(-c2nc3ccccc3n2CC)nc2ccccc21	44407	HJCOCMSMRSMSFS-UHFFFAOYSA-N	290.370	4.093	0	40	CIAB	
CCc1cccc(C)c1NC(=O)/C=C/c1ccc(OC)cc1	580875	DPBGUYDUQIPGAN-JLHYYAGUSA-N	295.382	4.218	0	40	CIAB	
Cc1ccc(SCc2cn3c(C)cccc3n2)cc1	711225	WIAMGTAVZFHQEF-UHFFFAOYSA-N	268.385	4.243	0	40	CIAB	
C[C@]12CCC(=O)C[C@H]1CCC1=C2CC[C@]2(C)C(=O)CC[C@H]12	3843534	MGIJCNIGYBGBEU-GEAQGZNASA-N	286.415	4.232	0	40	CIAB	
O=C(CCN1CCCC2(CCCCC2)C1)c1ccccc1	4888622	QCUYEXTXBTUFAE-UHFFFAOYSA-N	285.431	4.306	0	40	CIAB	
CCN(CC)CCOc1ccc(C)cc1Cc1ccccc1	5469606	RDEPQEPVFGVWCD-UHFFFAOYSA-N	297.442	4.306	0	40	CIAB	
Cc1cc(C)c(NC(=O)CCCOc2ccccc2)c(C)c1	5559669	DAIKGUUSVPONKU-UHFFFAOYSA-N	297.398	4.410	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccco1	6549487	XAGOGTWHJPRZNI-MRVPVSSYSA-N	284.142	4.077	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccccc2SC(F)F)o1	9479777	BIJOZBQKTQQENZ-UHFFFAOYSA-N	283.299	4.155	0	40	CIAB	
CCC[C@H](C(=O)Nc1cc(F)ccc1F)c1ccccc1	15004694	NJFBEWNIXUMFSL-AWEZNQCLSA-N	289.325	4.487	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(F)ccc2F)cc1Cl	19074413	UXIRTVYWMGLFLO-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccccc1C	20459843	ZOQRCEHEZUYHTQ-KRWDZBQOSA-N	297.398	4.408	0	40	CIAB	
Cc1ccccc1CSc1nc(CC2CCCC2)n[nH]1	22748446	KZBDCHQOIHMUKV-UHFFFAOYSA-N	287.432	4.138	0	40	CIAB	
Cc1cc(C)c(CNCCc2c[nH]c3ccccc23)cc1C	22771759	ZNCGIPQPCYQDCK-UHFFFAOYSA-N	292.426	4.425	0	40	CIAB	
CC(=O)N(C)c1ccc(Cl)cc1Nc1ccccc1	32266276	CEWAYLVWMVQRRM-UHFFFAOYSA-N	274.751	4.066	0	40	CIAB	in-vitro
O=C(c1ccc(Cl)cc1)c1ccc(F)c(Cl)c1	43210024	HPFFNVODFPDKCS-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)c1ccc(Cl)cc1F	58613332	PVTJFTARMRFJDA-UHFFFAOYSA-N	285.790	4.424	0	40	CIAB	
O=C(O)c1c(Cl)cccc1SC1CCCC1	62831347	DMXWHXDZUUHGMF-UHFFFAOYSA-N	256.754	4.073	0	40	CIAB	in-vitro
CCN1CCCC[C@@H]1c1ccc(Oc2ccccc2)nc1	72212155	VJGYTOGDAFOZAR-QGZVFWFLSA-N	282.387	4.421	0	40	CIAB	
CCCCc1ccc(C(=O)C2=C(C(=O)O)CCCC2)cc1	95633986	RQSZUXQLHYXDLH-UHFFFAOYSA-N	286.371	4.167	0	40	CIAB	
CC(C)N(Cc1cccc(Br)c1)C(C)C	95915320	GXXOEEYSZFQLMT-UHFFFAOYSA-N	270.214	4.068	0	40	CIAB	
Cc1cc([C@H](N[C@@H](C)c2cnn(C)c2)C(C)C)c(C)s1	95967909	KCDAPOGIQLMMPT-BLLLJJGKSA-N	291.464	4.146	0	40	CIAB	
CSc1ccc(CN2CCC[C@H](O)c3ccccc32)cc1	97165668	ZKERWHQXZPAPFS-SFHVURJKSA-N	299.439	4.242	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2cc3ccccc3o2)cc1	113958517	VKSKIRRGJSPJDG-ZDUSSCGKSA-N	279.339	4.232	0	40	CIAB	
CCCN(CCCC(=O)O)c1cc(Cl)cc(Cl)c1	224995919	FCRHARAMQDHDOV-UHFFFAOYSA-N	290.190	4.075	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)Cc1ccc(Cl)cc1F	225115769	NAUZNRUOCKEINA-LBPRGKRZSA-N	299.817	4.354	0	40	CIAB	
CC(C)C(=O)c1ccc(C(F)(F)F)c(Cl)c1	380981614	ISBZPXIJQZMSGO-UHFFFAOYSA-N	250.647	4.198	0	40	CIAB	
Cc1cc(C)c(NC(=S)NCCc2ccccc2)c(C)c1	71614	XBVAEKGJIVKONB-UHFFFAOYSA-N	298.455	4.141	0	40	CIAB	
CCc1ccccc1NC(=O)[C@H](C)Oc1ccc(C)cc1C	365079	QDEVSAQZGQXHFF-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
O=C(Sc1ccc(F)cc1)c1sccc1Cl	984089	MBBBMZRSSNXWRL-UHFFFAOYSA-N	272.753	4.473	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1ccc(C(C)=O)cc1	2096058	XEMUCTPZCGRLOJ-ZDUSSCGKSA-N	261.365	4.044	0	40	CIAB	
Cc1ccccc1C(=O)CCc1cccc(Cl)c1	2517213	XDDGNWQPZJUIQC-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
C[C@H](CNC[C@H](C)c1ccccc1)c1ccccc1	3846046	QBFZOSQADWWNSK-IYBDPMFKSA-N	253.389	4.183	0	40	CIAB	biogenic
COc1ccc(OC)c2nc(-c3ccc(F)cc3)ccc12	4051214	GSJXJHARYIIOHO-UHFFFAOYSA-N	283.302	4.058	0	40	CIAB	
CC1=C(C)[C@@H](c2c(C)[nH]c3ccccc23)N(C(C)(C)C)C1=O	4698727	JBSLEEXRXOZIEC-KRWDZBQOSA-N	296.414	4.495	0	40	CIAB	
C[C@@H]1CC[C@@H](c2c[nH]c3ccc(Cl)cc23)C(=O)C1	4776187	AAUCUKYTWAGRNG-KOLCDFICSA-N	261.752	4.294	0	40	CIAB	
CCCCN(CCCC)Cc1nnc(-c2ccccc2)o1	5031871	GXATWIPPMOVTMX-UHFFFAOYSA-N	287.407	4.139	0	40	CIAB	
COc1cc2c(cc1C)C1=C(CC2)C2=CCC(=O)[C@@]2(C)CC1	5537943	AEQMEYOKRNYFRX-FQEVSTJZSA-N	294.394	4.403	0	40	CIAB	
Cc1ccc2cc(CNc3c(C)cccc3C)c(=O)[nH]c2c1	12492394	WNJWUZCWCRULLJ-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
CCCCc1ccc(NC(=O)N[C@H](C)c2ccccn2)cc1	13331898	BEOHGQVJLPDCMT-CQSZACIVSA-N	297.402	4.307	0	40	CIAB	
Cc1cccc(C)c1OCc1nc2cc(Cl)ccc2[nH]1	16903964	GMKPQVPHOUXSTG-UHFFFAOYSA-N	286.762	4.412	0	40	CIAB	
C[C@H](NC(=O)c1cc(Cl)ccc1F)c1ccc(F)cc1	17916613	QJBOFQJFOVPXTP-VIFPVBQESA-N	295.716	4.109	0	40	CIAB	
Nc1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1	19806996	LXKRLDNACWEQJE-UHFFFAOYSA-N	278.233	4.096	0	40	CIAB	
COc1ccc(NCc2ccccc2F)cc1Cl	19903591	BIZLKIJOFNKLEW-UHFFFAOYSA-N	265.715	4.100	0	40	CIAB	
O=C(C[C@@H]1C=CCC1)N1CCC(CCc2ccccc2)CC1	32865111	YLWYSBCQDJYZDD-LJQANCHMSA-N	297.442	4.214	0	40	CIAB	
Cc1cc(-c2csc(-c3ccc(O)cc3)n2)c(C)[nH]1	32899491	DFSIFHQXLPCBSZ-UHFFFAOYSA-N	270.357	4.128	0	40	CIAB	
COc1ccc2c3ccc(Br)cc3n(C)c2c1	38981568	LRGHDJGEVAPLRM-UHFFFAOYSA-N	290.160	4.103	0	40	CIAB	
Cc1ccc2nc(-c3cccc(N)c3C)oc2c1C	40541610	IAGDUPABYCYDQX-UHFFFAOYSA-N	252.317	4.002	0	40	CIAB	
O=C(c1ccc(Cl)nc1)c1c(Cl)cccc1Cl	45038846	PUTQSUUOGBQMNJ-UHFFFAOYSA-N	286.545	4.273	0	40	CIAB	
CC(C)C(=O)N[C@@H](CC(C)(C)C)c1ccc(F)cc1	48326178	MZLHEQNVZVEDGM-AWEZNQCLSA-N	265.372	4.075	0	40	CIAB	
O=C(CSCc1ccccc1)NC1CCCCCCC1	59289918	UMGAIWPFXGXVTJ-UHFFFAOYSA-N	291.460	4.149	0	40	CIAB	
CCc1cc(N)cc2nc(-c3cccc(Cl)c3)oc12	62541793	HXFXTWUWSOBTJO-UHFFFAOYSA-N	272.735	4.293	0	40	CIAB	
C[C@@H](CCOC(=O)c1ccccc1C(=O)O)CC(C)(C)C	65747881	RJFYLVAMNLWRKY-LBPRGKRZSA-N	292.375	4.004	0	40	CIAB	in-vitro
Clc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1	72211470	YDLVJJSSKTWUBK-INIZCTEOSA-N	286.806	4.462	0	40	CIAB	
Cc1cc(C)c2nc(Cc3ccc(Cl)cc3)[nH]c2c1	73638845	YGIMSXJLUXWPJX-UHFFFAOYSA-N	270.763	4.424	0	40	CIAB	
Cc1csc([C@H](NCc2cccc3[nH]ccc23)C2CC2)n1	89705418	ANYRWGNIKPHHKF-MRXNPFEDSA-N	297.427	4.174	0	40	CIAB	
Cc1ccc([C@H](O)c2ccc(Cl)cc2C)s1	95727942	ZRCVPGVWWLTSGQ-CYBMUJFWSA-N	252.766	4.100	0	40	CIAB	
Cc1cc([C@H](C)NCc2ncccc2C(F)(F)F)c(C)o1	97034389	OMFXDKOIQZXJSS-JTQLQIEISA-N	298.308	4.161	0	40	CIAB	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)/C=C\c1ccccc1)C2	100133138	ACTRLDZRLKIJEH-QWCKNZGQSA-N	284.399	4.458	0	40	CIAB	in-vitro
CC1=C[C@@H](C)[C@@H]([C@H]2O[C@@H](C)CC(C)(C)O2)[C@H](C)C1	100673006	LLZPBVFDZAVNIP-QMIVOQANSA-N	252.398	4.155	0	40	CIAB	
CNc1cc(C)c2oc(-c3cccc(Cl)c3)nc2c1	226270461	ZWGOVENBHAXNEH-UHFFFAOYSA-N	272.735	4.498	0	40	CIAB	
CC[C@@H](C(=O)O)N1c2cc(C)c(C)cc2[C@H](C)CC1(C)C	260613173	DJMCBHDNQVGZOV-HIFRSBDPSA-N	289.419	4.259	0	40	CIAB	
O=C(/C=C/c1ccccc1Cl)N1CCCc2ccccc21	68304	ORPHHDLOHYRLGP-VAWYXSNFSA-N	297.785	4.333	0	40	CIAB	
O=C(Nc1cc(Cl)ccc1Cl)c1ccccc1F	139729	FVDTVVPXXYWDKT-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
Cc1ccccc1NC(=O)Cc1cccc2ccccc12	1017025	FUOUGAIMTQNCRV-UHFFFAOYSA-N	275.351	4.329	0	40	CIAB	
C[C@]1(c2ccc(Cl)cc2)OC[C@H](c2ccccc2)O1	1689338	VGDXAPPMEHVANL-CVEARBPZSA-N	274.747	4.301	0	40	CIAB	
COc1ccc(-c2nc(Cl)c3c(C)cccc3n2)cc1	2527416	RLCMSPXFOMTWQL-UHFFFAOYSA-N	284.746	4.267	0	40	CIAB	
Cc1cc(-c2csc(N)n2)c(C)n1CCc1ccccc1	3888734	RFEIFPRNCTUAPS-UHFFFAOYSA-N	297.427	4.053	0	40	CIAB	in-vitro
O=C(/C=C/c1ccccc1)OC12CC3CC(CC(C3)C1)C2	4159359	QFNOPYTULISOBR-VOTSOKGWSA-N	282.383	4.212	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2cc3sccc3n2C)c1	4971083	LYLINEUONPBVRB-UHFFFAOYSA-N	284.384	4.109	0	40	CIAB	
Nc1ccc(SCc2ccc(Br)cc2)cc1	6079864	SDFTWEFFEGWBMO-UHFFFAOYSA-N	294.217	4.324	0	40	CIAB	
COc1ccccc1NC(=O)N[C@H](C)c1cc(C)ccc1C	8371106	MUOGKIBMZOYRJC-CQSZACIVSA-N	298.386	4.195	0	40	CIAB	
Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)c(O)c1	8703363	IQZSKEOAOSGHKA-UHFFFAOYSA-N	295.125	4.089	0	40	CIAB	
C[C@@H]1Cc2cc(CNc3ccc(Cl)cc3)ccc2O1	10299567	PWGKPJYQFLJOIX-LLVKDONJSA-N	273.763	4.276	0	40	CIAB	
O=C(C1CCC1)N1CCc2sccc2[C@@H]1c1ccccc1	12988694	UTDRYJUUBJNVCW-KRWDZBQOSA-N	297.423	4.022	0	40	CIAB	
C[C@H](CCc1ccccc1)NC(=O)NC1CCCCCC1	12996500	HGPILBAJFMNQNT-OAHLLOKOSA-N	288.435	4.030	0	40	CIAB	
Fc1cccc(Cl)c1Cn1c(S)nc2ccccc21	13534338	LPEYYOFVNKORJV-UHFFFAOYSA-N	292.766	4.166	0	40	CIAB	
Cc1ccc(CN[C@@H](C)CCc2ccccc2)s1	13717945	HYXCXVPPRMQEJJ-ZDUSSCGKSA-N	259.418	4.167	0	40	CIAB	
O=C(NCCC1=CCCCC1)[C@@H]1CCCc2ccccc21	24752151	UDDTXQSXIOARNS-GOSISDBHSA-N	283.415	4.113	0	40	CIAB	
Cc1ccc(C)c(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1	40095021	AFGZOOJLPCKNPW-JKSUJKDBSA-N	286.419	4.347	0	40	CIAB	
CCCCCc1ccc(C(=O)CC(C)(C)C(=O)O)cc1	43214254	QHSLWSQQCPCJRA-UHFFFAOYSA-N	276.376	4.103	0	40	CIAB	
O=C(O)/C=C/c1cccc(Oc2ccc(Cl)cc2)c1	44201178	CTFWPJGHFHMPST-RUDMXATFSA-N	274.703	4.230	0	40	CIAB	
CCN(C(=O)c1ccccc1C(F)(F)F)c1ccccc1	60514018	IUZQLVBPHOVNFG-UHFFFAOYSA-N	293.288	4.372	0	40	CIAB	
Cc1csc(-c2nc[nH]c2-c2ccc3ncsc3c2)n1	95558931	LLFCXRYULHMNCG-UHFFFAOYSA-N	298.396	4.118	0	40	CIAB	
C[C@@H](CNC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1	223385810	LGLXRNKVTFVIPN-TZIYXEQSSA-N	299.801	4.273	0	40	CIAB	
CC[C@@H](NC(=O)c1cc(C)ccc1C)c1ccccc1C	224747490	XHWSJWPDJJAVQN-GOSISDBHSA-N	281.399	4.493	0	40	CIAB	
CC1(NC(=S)Nc2ccc(Cl)cc2)CCCCC1	225845405	VCUKNVZAJBCSRN-UHFFFAOYSA-N	282.840	4.349	0	40	CIAB	
CCCN1c2c(C)cc(C=O)cc2[C@H](C)CC1(C)C	260619596	OMDHOIANSQPWSM-CYBMUJFWSA-N	259.393	4.310	0	40	CIAB	
CN1CC[C@H](CN2c3ccccc3Sc3ccccc32)C1	480	HTMIBDQKFHUPSX-AWEZNQCLSA-N	296.439	4.241	0	40	CIAB	world
CCc1ccc(C(=O)c2c[nH]cc2-c2ccccc2)cc1	340678	XPRFXUCOAGYWPH-UHFFFAOYSA-N	275.351	4.475	0	40	CIAB	
CC(=O)c1ccc(CCCCc2ccccc2)cc1	1556064	PHNIVZIOWCNIGW-UHFFFAOYSA-N	252.357	4.455	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)c1ccc2ccccc2n1	1593631	GGVUUHOQVQLSMP-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
CCCCCC[C@H](C)S(=O)(=O)c1ccc(C)cc1	1700462	ZHXMMEILTHQGBR-AWEZNQCLSA-N	268.422	4.128	0	40	CIAB	
Cc1ccc(NC(=O)Cc2ccccc2Cl)cc1Cl	3548926	IPGBVWNGKQZYHS-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
O=C(/C=C/c1ccco1)NCCC12CC3CC(CC(C3)C1)C2	5617495	UIOJNXBWFFWVFK-ONEGZZNKSA-N	299.414	4.016	0	40	CIAB	
c1ccc(-c2noc(-c3cc(-c4cccs4)on3)n2)cc1	6414291	ZNWXYRFMYGZUJZ-UHFFFAOYSA-N	295.323	4.120	0	40	CIAB	
CCC(=O)O[C@@H](c1ccccc1)c1nccc2ccccc12	6709519	TWLIVFHZFXUMPH-IBGZPJMESA-N	291.350	4.277	0	40	CIAB	
CCCCc1nn2c(C)c(-c3ccc(C)cc3)nc2s1	6748230	XQERQZGLNXIBDB-UHFFFAOYSA-N	285.416	4.417	0	40	CIAB	
Cc1ccc(CNC/C=C/c2ccc(Cl)cc2)cc1	7541292	IHUJFVINKQRPDZ-NSCUHMNNSA-N	271.791	4.451	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2cccc(C(C)=O)c2)cc1	8304048	RWMSUDKAAFVFRN-UHFFFAOYSA-N	295.382	4.023	0	40	CIAB	
NCc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1	8732288	KKHLUPBWOLCMAV-UHFFFAOYSA-N	293.153	4.260	0	40	CIAB	
c1nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2[nH]1	9243254	MLGCQZCDRQNUGF-UHFFFAOYSA-N	252.361	4.031	0	40	CIAB	
CSc1ccccc1C(=O)Nc1ccc(F)cc1C	13012573	ZQJYHEWLTXKPOE-UHFFFAOYSA-N	275.348	4.108	0	40	CIAB	
Cc1ccc(C)c(OCc2nc3cc(C)c(C)cc3[nH]2)c1	16902401	SYPZUTYOQWGJKS-UHFFFAOYSA-N	280.371	4.376	0	40	CIAB	
Cc1cc2nc(COc3c(C)cccc3C)[nH]c2cc1C	16904013	PTBUIQSSHGWZRT-UHFFFAOYSA-N	280.371	4.376	0	40	CIAB	
Cc1ccc(NC(=O)/C=C\c2ccccc2)cc1Cl	17023873	QUWVSGJDDMDFAD-NTMALXAHSA-N	271.747	4.300	0	40	CIAB	
Cc1ccsc1C(=O)NC[C@H](c1ccccc1)C(C)C	27635853	RRTRTNXDRWHOGG-HNNXBMFYSA-N	287.428	4.226	0	40	CIAB	
Cc1cc(Cl)nc(-c2ccc(Cl)c(Cl)c2)n1	32269590	JFHMOVPYOADUOJ-UHFFFAOYSA-N	273.550	4.412	0	40	CIAB	
O=C(c1cccs1)c1cc(Cl)ccc1Cl	36179870	KBJFYAMPTTUKPM-UHFFFAOYSA-N	257.141	4.286	0	40	CIAB	
Cc1cc(C(C)(C)C)ccc1OCCC1CCNCC1	37429032	JZWUYZPFMUOUMT-UHFFFAOYSA-N	275.436	4.061	0	40	CIAB	
C[C@@H](NCC[C@@H]1CCCO1)c1cccc2ccccc12	38095391	PKHJPJFTROQFMV-ZBFHGGJFSA-N	269.388	4.060	0	40	CIAB	
Cc1ccc(S[C@H](C)C(=O)N(C(C)C)C(C)C)cc1	39995735	HSLRIYNIORFQLS-CQSZACIVSA-N	279.449	4.121	0	40	CIAB	
C[C@@H](NC(=O)CCc1ccsc1)c1ccc(Cl)s1	40074622	LDHGSCZKKPEKDM-SECBINFHSA-N	299.848	4.273	0	40	CIAB	
CC(C)c1ccc(C(=O)c2ccc(Cl)nc2)cc1	45038761	XQMWNZRFDHVMQE-UHFFFAOYSA-N	259.736	4.089	0	40	CIAB	
Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)n2)c(C)c1	71977978	CEBYKIAADHVPAK-UHFFFAOYSA-N	293.345	4.149	0	40	CIAB	
CN1CCCC[C@H]1c1cccnc1Oc1ccccc1	72212214	BXCIKVFGDZEWOY-INIZCTEOSA-N	268.360	4.031	0	40	CIAB	
Cc1ccc(COc2cc(C(=O)O)cc3sccc23)cc1	72228337	KOXRWQVJDRDGJB-UHFFFAOYSA-N	298.363	4.487	0	40	CIAB	
CC(=O)N1CCC[C@@H]1c1nc(-c2ccccc2)c(C(C)C)o1	75144665	DNRBHOSICOZKRV-OAHLLOKOSA-N	298.386	4.148	0	40	CIAB	
Cc1ccccc1[C@H](C)N[C@H](C)c1ccc(Cl)nc1	95444355	GXAWQDPERRPICM-OLZOCXBDSA-N	274.795	4.455	0	40	CIAB	
CCCN1c2cc(OC)c(C=O)cc2[C@H](C)CC1(C)C	113810080	RHSYUEOCHUCFIH-GFCCVEGCSA-N	275.392	4.010	0	40	CIAB	
Cc1ccc(OCc2csc([C@H]3CCCO3)n2)cc1F	193577835	SGQVPTOUGGVFRM-CQSZACIVSA-N	293.363	4.021	0	40	CIAB	
Cc1cccc(OCC(=O)Oc2cccc3ccccc23)c1	363427	LDLDJUILXFVYNS-UHFFFAOYSA-N	292.334	4.133	0	40	CIAB	
CC(C)(C)c1cc(OC(=O)C2CCCCC2)ccc1O	363942	MYMWSBXCUZAWHE-UHFFFAOYSA-N	276.376	4.175	0	40	CIAB	
CCCn1c(NCc2ccccc2)nc2ccccc21	513532	WUNVCPOTVMCICX-UHFFFAOYSA-N	265.360	4.058	0	40	CIAB	
O=C(O)/C(=C\c1ccc(O)cc1)c1cccc2ccccc12	1667299	WCWSHQWULMKEEQ-PDGQHHTCSA-N	290.318	4.171	0	40	CIAB	in-vitro
CCCCN[C@@H](C(=O)c1ccccc1)c1ccc(OC)cc1	1667450	XGMUWTLTHSSFLB-GOSISDBHSA-N	297.398	4.009	0	40	CIAB	
CC(C)CCSc1nnc2ccc3ccccc3n12	1924097	RRLQAQSKXWARPM-UHFFFAOYSA-N	271.389	4.021	0	40	CIAB	
Clc1ccc(CSCCn2cccc2)cc1	2383491	HAGBFNSRJWHLEP-UHFFFAOYSA-N	251.782	4.075	0	40	CIAB	
CCc1sc(C(=O)Nc2cccc(C(C)=O)c2)cc1C	3323460	VUGMHNPFDDMFGJ-UHFFFAOYSA-N	287.384	4.074	0	40	CIAB	
Cc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1C	3598443	IRDKBWVMPBUSKW-UHFFFAOYSA-N	292.382	4.356	0	40	CIAB	
S=C(NC1CCCCC1)C12CC3CC(CC(C3)C1)C2	4258521	LYLPIGDRQHCZSF-UHFFFAOYSA-N	277.477	4.453	0	40	CIAB	
Cc1occc1C(=O)Nc1ccc(C(C)(C)C)cc1	5278639	SOHFAFCCHGEHKH-UHFFFAOYSA-N	257.333	4.138	0	40	CIAB	
Cc1ccc(CSCC(=O)Nc2cccc(C)c2)cc1	5555745	PZVIDMICCOVUFG-UHFFFAOYSA-N	285.412	4.175	0	40	CIAB	
O[C@H]1c2cccn2-c2ccccc2S[C@@H]1c1ccccc1	8667426	GTFDCJZEPWQLGS-ZWKOTPCHSA-N	293.391	4.358	0	40	CIAB	
CC[C@H](C)NC(=O)N[C@@H](CC)C12CC3CC(CC(C3)C1)C2	13745324	LKNPZWFXYQTDAE-HANOVZDXSA-N	292.467	4.079	0	40	CIAB	
CC[C@@H](C)NC(=O)c1ccc(Oc2ccccc2)cc1	14181983	RRFVVRQTAPXGII-CYBMUJFWSA-N	269.344	4.007	0	40	CIAB	
Clc1cccc(CNC2C3CC4CC(C3)CC2C4)c1	16398828	MVKUZHSUHKKCGR-UHFFFAOYSA-N	275.823	4.254	0	40	CIAB	
CCc1c(-c2nnc(-c3cccs3)o2)csc1C	17007625	ZMSLDTYIIODUBZ-UHFFFAOYSA-N	276.386	4.397	0	40	CIAB	
COc1ccc(Cl)cc1[C@@H](N)c1ccc(Cl)cc1	19804103	LHSLUYCWMCZCTQ-AWEZNQCLSA-N	282.170	4.050	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(OC(C)C)cc1)c1ccccc1	20106380	KISAMMQJIORLKC-GOSISDBHSA-N	297.398	4.355	0	40	CIAB	
Cc1cc(C)c([C@@H](C)NC(=O)/C=C/c2ccco2)cc1C	22606205	HIEDJMKUSQXNMS-MVGZEHJDSA-N	283.371	4.095	0	40	CIAB	
Cc1ccc(CN(C)C(=O)c2csc3ccccc23)o1	25379044	BBYZBRXQIPGWMX-UHFFFAOYSA-N	285.368	4.075	0	40	CIAB	
Fc1ccc(OCc2ccccc2Br)cc1	42205711	NDSPPTFCIBFOFZ-UHFFFAOYSA-N	281.124	4.167	0	40	CIAB	
Fc1ccc(-c2cc(-c3ccc(F)cc3)ncn2)cc1	47205714	QHXSHRCALYKRKU-UHFFFAOYSA-N	268.266	4.089	0	40	CIAB	
Cc1cc(NC(=O)Nc2ccc(F)cc2F)ccc1F	51354103	VRGGKHCCJKPKPF-UHFFFAOYSA-N	280.249	4.056	0	40	CIAB	
Cc1ccc(-c2nc3cc(N)cc(C)c3o2)c(C)c1	70461454	NKQACLZMZVIRAM-UHFFFAOYSA-N	252.317	4.002	0	40	CIAB	
COc1ccc(Cl)c(C(=O)C2CCCCC2)c1	83231004	AIOUVOVHZXZZQN-UHFFFAOYSA-N	252.741	4.112	0	40	CIAB	
CCc1ccccc1[C@H](O)c1ccc(Br)cc1	89064959	JDQNOGVYOIRKDY-OAHLLOKOSA-N	291.188	4.093	0	40	CIAB	
CCOc1cc(CN[C@H](C)CC)ccc1OCC(C)C	225157530	NXAFAHNUMHAZCY-CQSZACIVSA-N	279.424	4.008	0	40	CIAB	
Clc1nc2c(c(Cl)c1Br)CCCC2	225739450	MGXJTNGTXUFUSJ-UHFFFAOYSA-N	280.980	4.030	0	40	CIAB	
CCC[C@](C)(C(C)=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C	245239932	NJPSIRBHIZWYBR-NOVWEMISSA-N	296.451	4.386	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1ccc(C(=O)OC)cc1C	575362428	KTUPHFOVQXSUTD-ZDUSSCGKSA-N	276.376	4.181	0	40	CIAB	
COC(=O)c1sc(C(F)F)cc1-c1ccccc1	575629376	TWZSPACLSIAJKJ-UHFFFAOYSA-N	268.284	4.139	0	40	CIAB	
Fc1ccc2c(c1)Cc1cc(Br)ccc1-2	1598761	OWHRBUKPUVSUDS-UHFFFAOYSA-N	263.109	4.159	0	40	CIAB	
CN(C)C(=S)SCc1ccc(Cl)c(Cl)c1	1615378	JQRVWYWQGYEOQJ-UHFFFAOYSA-N	280.245	4.073	0	40	CIAB	
OC1(C2CCCCC2)c2ccccc2Cc2ccccc21	1654276	KPADAQLOZRUQCG-UHFFFAOYSA-N	278.395	4.407	0	40	CIAB	
COc1ccc2c(c1)CCC1=C2CC[C@@]2(C)C(=O)CCC=C12	1713935	FJROVPKPITVZFQ-HXUWFJFHSA-N	294.394	4.484	0	40	CIAB	
Cc1ccc2nc(C(F)(F)F)cc(Cl)c2c1F	2243340	FSZKZIOVBVICBY-UHFFFAOYSA-N	263.621	4.355	0	40	CIAB	
CCN(CC)C(=O)Oc1ccc(-c2ccccc2)cc1	5055005	YEUQFHJXAMONQK-UHFFFAOYSA-N	269.344	4.194	0	40	CIAB	
Cc1cc2nc(-c3ccc(N)cc3Cl)oc2cc1C	5793361	KUFOCYJDWMNYID-UHFFFAOYSA-N	272.735	4.347	0	40	CIAB	
Cc1ccc(CNCc2cccc3ccccc23)cc1	6426688	MUBHCWBYXQMDGK-UHFFFAOYSA-N	261.368	4.438	0	40	CIAB	
CC(C)C[C@@H](NC(=O)c1ccc(F)cc1)c1ccccc1	7036990	APTXUMWHNWRTOQ-QGZVFWFLSA-N	285.362	4.343	0	40	CIAB	
Clc1ccccc1Oc1ncnc2sccc12	8080232	ZAIVQEWWBFNGPE-UHFFFAOYSA-N	262.721	4.137	0	40	CIAB	
O=c1cc(/C=C/c2ccc3ccccc3n2)c2ccccc2[nH]1	8627459	VIUMESGPBVTCOA-ZRDIBKRKSA-N	298.345	4.247	0	40	CIAB	
C[C@H](NC(=O)Nc1cccc(F)c1)c1ccc(Cl)s1	13744591	FFECKQAKRQGVLJ-QMMMGPOBSA-N	298.770	4.423	0	40	CIAB	
COc1ccc(Sc2ccc(N)cc2Cl)cc1	19845582	CZKIDNZYRALHKV-UHFFFAOYSA-N	265.765	4.082	0	40	CIAB	
CC[C@@H](NC(=O)CCSc1ccccc1)c1ccccc1	20111437	ZNGYAACOCKGUNI-QGZVFWFLSA-N	299.439	4.436	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@H](CC)Oc1ccc2ccccc2c1	22523896	SGKMIJWHUFFHLL-KDOFPFPSSA-N	299.414	4.302	0	40	CIAB	
CCN(c1ccccc1)c1ccc(N)cc1Br	43596461	GPGTWYNQGPDPLK-UHFFFAOYSA-N	291.192	4.189	0	40	CIAB	
Cc1cccc(NC(=O)Nc2cccc(F)c2C)c1	44845278	KDAMFYIEJIWEDH-UHFFFAOYSA-N	258.296	4.087	0	40	CIAB	
Cc1ccc(C)c(CC(=O)N[C@@H]2CCCc3ccccc32)c1	44885587	BHXVJRBAOKTCAL-LJQANCHMSA-N	293.410	4.040	0	40	CIAB	
Cc1nnc(SCc2ccccc2F)n1-c1ccccc1	51515805	CATYUVKZNUOQOS-UHFFFAOYSA-N	299.374	4.007	0	40	CIAB	
OC1=Nc2ccsc2[C@@H](c2ccccc2F)SC1	71279412	NHNMMFMPCWEUML-GFCCVEGCSA-N	279.361	4.311	0	40	CIAB	
c1ccc(CN(Cc2ccccn2)Cc2cccs2)cc1	72398433	RIVLFHSZKZEYKX-UHFFFAOYSA-N	294.423	4.346	0	40	CIAB	
CC1(C)[C@H](c2ccccc2)[C@H]2C(=O)[C@@H]3[C@H]2[C@]31c1ccccc1	101043591	BZNIPFYGQVUZJW-YXZMJPADSA-N	288.390	4.193	0	40	CIAB	
O=C(NC1CCCCC1)c1ccc2nc(Cl)sc2c1	225974556	MNMDQPIGPONBJY-UHFFFAOYSA-N	294.807	4.012	0	40	CIAB	
CCCC(=O)c1ccc(C(F)(F)F)c(Cl)c1	309319271	ORLNMFKACHHXDT-UHFFFAOYSA-N	250.647	4.342	0	40	CIAB	
Fc1cc(N[C@@H]2CC[C@@H]2C2CCC2)ccc1-n1ccnc1	510675943	REXCELUYFJAZMR-GDBMZVCRSA-N	285.366	4.002	0	40	CIAB	
S=C(Nc1ccccn1)Nc1c(Cl)cccc1Cl	80967	HVWHLGDQRGKMAJ-UHFFFAOYSA-N	298.198	4.197	0	40	CIAB	
CCCc1nc2ccccc2n1Cc1ccccc1OC	523031	OHKSIZCAGJQRHF-UHFFFAOYSA-N	280.371	4.046	0	40	CIAB	
S=C(S)Oc1cc(Cl)c(Cl)cc1Cl	1676176	FSFAXXZCJWZHJR-UHFFFAOYSA-N	273.593	4.240	0	40	CIAB	
CCCCCOc1ccc2c3c(c(=O)oc2c1C)CCC3	1797565	LHPJMSPAWGVGFN-UHFFFAOYSA-N	286.371	4.159	0	40	CIAB	
COCCn1c(-c2ccccc2)cc(=S)c2c1CCCC2	1889987	NXOSSJHEHNYTDJ-UHFFFAOYSA-N	299.439	4.410	0	40	CIAB	
COc1ccc(CCC(=O)c2ccc(Cl)cc2)cc1	2516558	HZCXJPINVMYTFV-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
Cc1ccccc1C(=O)CCc1ccc(Cl)cc1	2517264	RJWCSWRFFHXVMY-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
O=C(CCc1cc(F)cc(Cl)c1)c1ccccc1	2517731	QXVGTRSOJXHWSG-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
Fc1cc(-c2cc(F)c(F)c(F)c2)cc(F)c1F	2564696	LQYRGPDYLITEHA-UHFFFAOYSA-N	262.152	4.188	0	40	CIAB	
Cc1ccc(SCC(=O)N[C@H]2CCCC[C@@H]2C)cc1C	3456721	NBZRXRDRHIOFKW-BBRMVZONSA-N	291.460	4.090	0	40	CIAB	
CC(C)c1nnc(NC(=O)c2ccc3ccccc3c2)s1	4079118	QHMCDKLZJJFRKV-UHFFFAOYSA-N	297.383	4.067	0	40	CIAB	
Cc1cccc(NC(=O)Nc2c[nH]c3ccccc23)c1C	5299968	MTMJJQLZEXHOQN-UHFFFAOYSA-N	279.343	4.429	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)c1nc3ccc(Cl)cc3nc12	5938247	OKVGMMZIGWUFMJ-MGPLVRAMSA-N	272.779	4.458	0	40	CIAB	
C[C@@H]1CCCC[C@@H]1NC(=O)C1(c2ccccc2)CCCC1	6468174	RQQBNEAXIOBZGD-WBVHZDCISA-N	285.431	4.193	0	40	CIAB	
Cc1cccn2cc(CSc3nc4ccccc4o3)nc12	6909018	LXXRWMMRGSQUIJ-UHFFFAOYSA-N	295.367	4.076	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)CN1CCCC[C@@H]1C	12984368	OBVNVHPGQBFZSE-GJZGRUSLSA-N	288.435	4.013	0	40	CIAB	
O=C(NCc1ccc(Cl)cc1)c1ccc(F)cc1Cl	15340710	WBDBGGMLLHRQJO-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1	15933770	SYLZGTKRCITQHO-UHFFFAOYSA-N	266.344	4.128	0	40	CIAB	
Cc1ccc2nc([C@H](C)Oc3ccccc3C)[nH]c2c1	16903888	CDCBFVSCUFFDDX-ZDUSSCGKSA-N	266.344	4.320	0	40	CIAB	
O=[S@](/C=C/c1ccc(Cl)cc1)c1ccccc1	17111323	KREJVRMBUAZAHP-DVQDXYAYSA-N	262.761	4.119	0	40	CIAB	
Cc1cnc(SCc2ccc(Cl)cc2)[nH]c1=S	18209502	CAWGUDWCIOPQGS-UHFFFAOYSA-N	282.821	4.393	0	40	CIAB	
Cc1cc([C@H]2CCCCCN2Cc2cccc(F)c2)on1	19120294	BMXZDCKZCPIAER-MRXNPFEDSA-N	288.366	4.239	0	40	CIAB	
Cc1ccc(C)c(Oc2ncnc3ccccc23)c1	25522956	IJMMBDWXTJUXGH-UHFFFAOYSA-N	250.301	4.039	0	40	CIAB	
O[C@H](c1cccc(Br)c1)C1CCCCC1	37465011	CJJAYOUEMHOFOF-ZDUSSCGKSA-N	269.182	4.063	0	40	CIAB	
COc1ccc(-c2nc3ccc(C)cc3s2)cc1	39343608	AWYKSNJSUDJLBZ-UHFFFAOYSA-N	255.342	4.280	0	40	CIAB	
Fc1ccc2ncnc(NCc3ccccc3Cl)c2c1	41470894	SBKMKEDJFGFSBC-UHFFFAOYSA-N	287.725	4.034	0	40	CIAB	
Cc1ccc(-c2cc(-c3ccccc3Cl)nc(N)n2)cc1	71977814	CABVHKLCFJOHCJ-UHFFFAOYSA-N	295.773	4.355	0	40	CIAB	
Cc1ccc(/C=C/C(=O)NC(C)(C)CC(C)(C)C)cc1	75242010	VRVVJRSCYMXDBU-VAWYXSNFSA-N	273.420	4.339	0	40	CIAB	
Fc1cc(F)cc(OCc2ccc(Br)cc2)c1	95915356	ZVYOUNNKTUMDRL-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
CC[C@@H](N[C@@H]1CCc2ccc(C)cc21)c1c(C)nn(C)c1C	95968719	DRQBZCDTSLSTJW-QZTJIDSGSA-N	297.446	4.074	0	40	CIAB	
CC[C@H](NC(=S)Nc1ccccc1)c1ccccc1C	225755603	MSZUFXXFHIGSNX-INIZCTEOSA-N	284.428	4.433	0	40	CIAB	
CC[C@H](NC(=O)Cc1ccc(F)cc1)c1ccc(C)c(C)c1	225884226	NPZRFJKQLKVNHN-SFHVURJKSA-N	299.389	4.253	0	40	CIAB	
CC[C@H](C(=O)O)N1c2ccc(Cl)cc2[C@H](C)CC1(C)C	260622317	SSEAPYNEHUXCBE-ZWNOBZJWSA-N	295.810	4.295	0	40	CIAB	
O=C(Nc1cccs1)N1CCc2sc(Cl)cc2C1	575615136	AWVKGLDTIXOWLU-UHFFFAOYSA-N	298.820	4.053	0	40	CIAB	
COc1cccc(-c2ncc(-c3ccccc3)o2)c1	162179	NWCFKCRZJQLJDJ-UHFFFAOYSA-N	251.285	4.017	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2cc(C)nc3ccccc23)c1	411449	AIVCBAMBAFYTKR-UHFFFAOYSA-N	290.366	4.412	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1C	569796	LKNOOODURFHJTD-UHFFFAOYSA-N	294.398	4.156	0	40	CIAB	
CC(=O)[C@H]1c2ccccc2N[C@@H]1c1c[nH]c2ccccc12	1274758	CWTKAIWHNYAQGF-ZWKOTPCHSA-N	276.339	4.007	0	40	CIAB	
Cc1nc2c(-c3ccc(Cl)cc3)cnn2c2c1CCCC2	1390383	WLLCAJOLMOOKRT-UHFFFAOYSA-N	297.789	4.237	0	40	CIAB	
COc1ccc(COC(=O)Nc2cccc(Cl)c2)cc1	1752965	PGDZHHRHWRJZBD-UHFFFAOYSA-N	291.734	4.097	0	40	CIAB	
COc1ccc(Oc2nc3ccccc3n3cccc23)cc1	4051425	MGSXXZIBOVZTJQ-UHFFFAOYSA-N	290.322	4.288	0	40	CIAB	
Cc1ccc(-c2ccnc3cc(-c4ccccc4)nn23)cc1	4702323	CXCWGCCZZLYAJQ-UHFFFAOYSA-N	285.350	4.372	0	40	CIAB	
C[C@H](C(=O)O)[C@H]1c2ccccc2CC[C@@H]1c1ccccc1	5742901	VFTVQUMTMQXQMO-VHSSKADRSA-N	280.367	4.221	0	40	CIAB	
CCC(=O)Nc1ccc2nc(-c3ccccc3C)oc2c1	8188103	QOQBALXOIUJDCJ-UHFFFAOYSA-N	280.327	4.152	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1ccc2cc[nH]c2c1	9418541	ICMUVTYDDIAHMF-ZDUSSCGKSA-N	272.392	4.114	0	40	CIAB	
Cc1cc2o/c(=N/O)cc(C)c2c2occ(C(C)(C)C)c12	13691682	YPPQNQZIJMQATK-QGOAFFKASA-N	285.343	4.383	0	40	CIAB	
CCCOc1ccccc1CNc1ccc(F)cc1	19737681	VMZZZJZIZZDDKG-UHFFFAOYSA-N	259.324	4.227	0	40	CIAB	
CC(=O)c1ccc(OCc2cccc(Cl)c2)cc1	19806286	ZOVUQNNOBWTRAT-UHFFFAOYSA-N	260.720	4.122	0	40	CIAB	
Fc1ccccc1CCNCc1cccc2ccccc12	19871768	QMQDRIWAJUOEID-UHFFFAOYSA-N	279.358	4.311	0	40	CIAB	
Clc1cccc(CNCCc2ccccc2)c1Cl	20004014	DIBYYCDRDDSXRF-UHFFFAOYSA-N	280.198	4.326	0	40	CIAB	
O=C(O)c1cc2sccc2n1Cc1ccccc1Cl	32501246	QOBITQNBAVOLAL-UHFFFAOYSA-N	291.759	4.103	0	40	CIAB	
O=C(NCCC1CCCCC1)c1cc(-c2ccccc2)no1	33174929	JOQBWWBHPNOSDJ-UHFFFAOYSA-N	298.386	4.042	0	40	CIAB	
CN(C(=O)c1ccc(-c2cnco2)cc1)C1CCCCCC1	58414629	SNMSCUTUAHXGKO-UHFFFAOYSA-N	298.386	4.136	0	40	CIAB	
O=C(c1cc(-c2ccco2)cs1)N1CCCCCC1	72259971	WHIFNFUZYXSYQW-UHFFFAOYSA-N	275.373	4.024	0	40	CIAB	
Cc1cc(O)c(C(C)C)cc1NC(=O)[C@@H]1C[C@@H]1c1ccco1	88466313	FBJYMGLEDVIGCA-UONOGXRCSA-N	299.370	4.159	0	40	CIAB	
Cc1cccc(C=O)c1OCc1ccc(F)cc1Cl	95095128	JSNOEDMBLGVRIL-UHFFFAOYSA-N	278.710	4.179	0	40	CIAB	
Cc1cnc(NC(=O)c2cccc3c2ccn3C(C)C)s1	95480586	SYSJFKZPOPDNHX-UHFFFAOYSA-N	299.399	4.239	0	40	CIAB	
CCCCCC(=O)c1ccccc1OC(F)(F)F	95917453	GWURFXJZDMWOFQ-UHFFFAOYSA-N	260.255	4.348	0	40	CIAB	
O=C(N1CCc2ccccc21)C1(c2ccccc2)CCCC1	96650322	QDBZKHBBKNZKIP-UHFFFAOYSA-N	291.394	4.088	0	40	CIAB	
Cc1cccc(NC(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1C	100796313	VVQVWHQLBLTNKF-JJXSEGSLSA-N	286.419	4.250	0	40	CIAB	
Clc1ccc(/N=c2/ccn3ccccc3c2)cc1Cl	103285831	MTFYFZDTISVQRR-PDGQHHTCSA-N	289.165	4.479	0	40	CIAB	
CCc1ccc(/C=C/C(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1	104521184	ACRRDIXUKNFNQM-LCEDQRKCSA-N	297.442	4.203	0	40	CIAB	
CCCCN1CC=C(c2nc3cc(Cl)ccc3o2)CC1	226250976	PTBIJOZMIXJUSR-UHFFFAOYSA-N	290.794	4.370	0	40	CIAB	
Cc1cc(C)c(NC(=O)[C@@H](C)Cc2ccccc2)c(C)c1	295621	NLBJODFZGCFLBL-INIZCTEOSA-N	281.399	4.429	0	40	CIAB	
Cc1ccc(C(=O)Nc2cc(C)nc3ccccc23)cc1	3136075	DTNHJCQKUQGBKC-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
CC(=O)[C@@H](Sc1nc2ccccc2o1)c1ccccc1	3219759	NEVVCHVRLPKUMD-OAHLLOKOSA-N	283.352	4.250	0	40	CIAB	
O=C(NCc1ccc(Cl)cc1)c1c(F)cccc1Cl	3480024	HAMZRTGIWSFMPZ-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
Cc1cccc(O[C@H](C)C(=O)Nc2ccc(C)cc2C)c1	3524079	IBDSDDUMBIOQTD-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
Cc1cccc(NC(=O)CCSc2ccc(F)cc2)c1	4496857	HTHWBKXHHHTSMA-UHFFFAOYSA-N	289.375	4.255	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3c4c(cccc24)CC3)cc1	5541627	HRRPJMRUGIRXCS-UHFFFAOYSA-N	287.362	4.499	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc(C)c(F)c2)cc1F	12731025	QFXVSZDLVVQXCH-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
Cc1ccc(-c2nc(Cl)n(-c3ccc(F)cc3)n2)cc1	22125404	BXJYNZWUQWKXOC-UHFFFAOYSA-N	287.725	4.035	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@H]2CCc3ccccc32)c(C)c1	25008672	PCWTZJVQWDHAIT-IBGZPJMESA-N	293.410	4.040	0	40	CIAB	
COc1ccc(C)cc1[C@@H](C)NC[C@@H]1CC=CCC1	35015143	QKHGLSBTEYKATR-HUUCEWRRSA-N	259.393	4.011	0	40	CIAB	
O=C(c1ccccc1C(F)(F)F)c1c[nH]c2ccccc12	37361542	ASCHIQXYFVMHDF-UHFFFAOYSA-N	289.256	4.418	0	40	CIAB	
C[C@@H]1CCCN(Cc2cc3ccccc3nc2Cl)C1	37495064	AMPZPUAXEHMDGI-GFCCVEGCSA-N	274.795	4.120	0	40	CIAB	
Cc1ccc(Oc2ccc(Cl)cc2CN)cc1C	52858173	ZYSZBROWQSNGTI-UHFFFAOYSA-N	261.752	4.208	0	40	CIAB	
O=C(CCc1ccc(Cl)c(Cl)c1)C(F)(F)F	57565929	DUZGAPOALHABBS-UHFFFAOYSA-N	271.065	4.057	0	40	CIAB	
CC1=Nc2c(c(O)nn2C(C)C)[C@@H](c2ccccc2)S1	71284370	YBZDKVGDAGDYFN-CYBMUJFWSA-N	287.388	4.056	0	40	CIAB	
c1ccc(Oc2ccc([C@H]3CCCCN3)cc2)cc1	71574824	RUNOQPYFFDKKML-QGZVFWFLSA-N	253.345	4.294	0	40	CIAB	
c1ccc(CNc2nc(Cc3ccsc3)cs2)cc1	96124526	SAHHTOZTBPHPOL-UHFFFAOYSA-N	286.425	4.408	0	40	CIAB	
CC[C@H](Oc1ccc2ccccc2c1)C(=O)N1CCCCC1	113951119	UVVBBUFXMKGXNN-SFHVURJKSA-N	297.398	4.010	0	40	CIAB	
CCC[n+]1cccc(-c2nc3ccc(Cl)cc3s2)c1	226776692	WXLUEZRJEOMLCV-UHFFFAOYSA-N	289.811	4.314	0	40	CIAB	
CC[C@H](C(=O)c1cccc(N(C)C)c1)c1ccccc1	575358192	HDBHRNWXTSHNGQ-KRWDZBQOSA-N	267.372	4.129	0	40	CIAB	
O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(F)cc1	226874	VROYHHCUXRMIQY-UHFFFAOYSA-N	291.325	4.330	0	40	CIAB	
CC[C@@H](C)c1ccc(OC[C@@H](C)OC(=O)C(C)C)cc1	1583870	DNSYAWKALZLGGC-ZIAGYGMSSA-N	278.392	4.167	0	40	CIAB	
Cc1cccc(NC(=S)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1	5560458	OIRQBLBRDAZGOC-VNHYZAJKSA-N	276.449	4.106	0	40	CIAB	
Cc1ccc(NC(=O)Cn2c(C)cc3ccccc32)cc1C	6390909	OVSHMFAKHAGGID-UHFFFAOYSA-N	292.382	4.205	0	40	CIAB	
CCOC(=O)c1ccc(Cn2c(C)cc3ccccc32)cc1	6570119	VYPOXTODPSZPKL-UHFFFAOYSA-N	293.366	4.175	0	40	CIAB	
Cc1c(C=O)c2ccccc2n1Cc1cccc(Cl)c1	6714294	BNGSRSJFEIBGRY-UHFFFAOYSA-N	283.758	4.464	0	40	CIAB	
Cc1nc(C)c(C(=O)Nc2ccc(C(C)C)cc2)s1	6767527	JSWNGYBPQKMVCC-UHFFFAOYSA-N	274.389	4.136	0	40	CIAB	
Cc1c(C(=O)N[C@H](C)c2ccccc2)oc2c(F)cccc12	8267555	AZLOMWQHBKVWHA-GFCCVEGCSA-N	297.329	4.371	0	40	CIAB	
C[C@@H](CCc1ccccc1)NC/C=C/c1ccccc1	13717912	RPTQJPGQULLDFG-YJJOXIQCSA-N	265.400	4.311	0	40	CIAB	
Cc1ccc(CNC(=S)Nc2ccc(C)cc2C)cc1	13788721	DDSCVBAGTCQDFH-UHFFFAOYSA-N	284.428	4.098	0	40	CIAB	
CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(C)cc1	13994680	NHCZGUHWTMYZTJ-INIZCTEOSA-N	283.371	4.100	0	40	CIAB	
CCCCCC(=O)NC(=S)Nc1cc(Cl)ccc1C	14040364	CNWFTBOVNMDYKZ-UHFFFAOYSA-N	298.839	4.042	0	40	CIAB	
O=C(CSc1c(Cl)cccc1Cl)c1ccc[nH]1	16224144	PRDCCAGAZWWPKF-UHFFFAOYSA-N	286.183	4.297	0	40	CIAB	
Cc1ccc(-c2nnc(-c3csc(C)c3)o2)c(C)c1	16991828	URSAXYRMXFCRMJ-UHFFFAOYSA-N	270.357	4.390	0	40	CIAB	
C[C@H]1CCCC[C@@H]1NC(=O)Cc1ccc2ccccc2c1	18227742	PSZWXXGBUJOLMB-KSSFIOAISA-N	281.399	4.077	0	40	CIAB	
O=C(O)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1	20391432	LIRTURDHKVELCN-UHFFFAOYSA-N	282.217	4.196	0	40	CIAB	
c1ccc2c(c1)CCC[C@@H]2CNc1ncnc2sccc12	29526158	GVAQQJJFHYIDIR-CYBMUJFWSA-N	295.411	4.223	0	40	CIAB	
CCCOc1ccc(CNc2ccccc2C)cc1OC	32132684	SZHCQXHJPZBKBS-UHFFFAOYSA-N	285.387	4.405	0	40	CIAB	
C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@@]21C)C(C)(C)O	36469675	QZJWXZGUOIMBAV-WXWTUHQWSA-N	292.463	4.371	0	40	CIAB	
Nc1ccc(Nc2cc(Cl)ccc2Cl)c(C(=O)O)c1	37930225	IQSFOQGSGGLFMP-UHFFFAOYSA-N	297.141	4.017	0	40	CIAB	
CC(C)(C)CCN[C@@H]1CCCC[C@H]1NCCC(C)(C)C	38433185	QMXBPISHDZOHRJ-HZPDHXFCSA-N	282.516	4.349	0	40	CIAB	
C[C@@](CC(=O)C1CC1)(SCc1ccccc1)C1CC1	40166289	GHJKVALUJUKSDM-KRWDZBQOSA-N	274.429	4.458	0	40	CIAB	
CC(=O)S[C@@H](CC(=O)c1ccccc1)c1ccccc1	51330279	AQTOGSMQCCOQHA-KRWDZBQOSA-N	284.380	4.280	0	40	CIAB	
CC(C)[C@H]1C(=O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1	55246703	LXVGVXNRKSJPEM-IHPCNDPISA-N	293.410	4.304	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)COc1ccccc1Cl	60622277	ILDGHAWRBUJSCT-UHFFFAOYSA-N	297.826	4.050	0	40	CIAB	
FC(F)(F)c1cccc(Br)c1N1CCCC1	95080845	QVAOYTKXPHHLIC-UHFFFAOYSA-N	294.114	4.068	0	40	CIAB	
FC(F)(F)CCCOc1cccc(Br)c1	96508998	NDSONPDSIJTYKG-UHFFFAOYSA-N	283.087	4.170	0	40	CIAB	
CC(C)C(NC(=S)Nc1cccc(Cl)c1)C(C)C	225325905	IFNPUJZOVJHFKR-UHFFFAOYSA-N	284.856	4.307	0	40	CIAB	
CCCCN1CC=C(c2nc3cc(C)ccc3o2)CC1	226250886	WATJMGSFSRMWOU-UHFFFAOYSA-N	270.376	4.025	0	40	CIAB	
CC(C)[C@@H](C(=O)O)N1c2ccc(F)cc2[C@H](C)CC1(C)C	260619343	KCYPUTQHUTWGCA-ABAIWWIYSA-N	293.382	4.027	0	40	CIAB	
CCSc1ccc(C(=O)COCc2ccccc2)cc1	394510102	JNUWMVXUGBCOJU-UHFFFAOYSA-N	286.396	4.198	0	40	CIAB	
COc1ccc(-c2nc3ccccc3s2)c(C)c1	409191869	PGFTVPIMRSQKNB-UHFFFAOYSA-N	255.342	4.280	0	40	CIAB	
CC(C)OC(=O)c1cc(Br)cc(C(C)C)c1	725239952	MGHVIFBVMUWGHI-UHFFFAOYSA-N	285.181	4.138	0	40	CIAB	
CC[C@H](C(=O)N(CC)Cc1ccccc1)c1ccccc1	1456490	KBBOBKGEDRXWRE-SFHVURJKSA-N	281.399	4.229	0	40	CIAB	
c1ccc(-c2ccc(-c3nnc(-c4cccnc4)o3)cc2)cc1	1510445	XKAMPLKQDABGRX-UHFFFAOYSA-N	299.333	4.466	0	40	CIAB	
CC(=O)N1C2=CCC[C@H]3CCCC[C@]23c2ccccc21	1708886	FMIWMEGPTBDKMG-KDOFPFPSSA-N	267.372	4.159	0	40	CIAB	
CCC[C@@H](C)NCC(=O)Nc1ccccc1-c1ccccc1	2649607	DXOPOLOLCPXACJ-OAHLLOKOSA-N	296.414	4.070	0	40	CIAB	
S=c1oc2ccc(Cl)cc2n1CN1CCCCCC1	3287277	HHDNFDGYPNDSQU-UHFFFAOYSA-N	296.823	4.451	0	40	CIAB	
O=Cc1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1	3351152	ZXIUTKHOQURDOG-UHFFFAOYSA-N	296.757	4.064	0	40	CIAB	
Cc1cc(C)cc(NC(=O)/C=C/c2ccccc2F)c1	3359856	QHESCKNBIKJPRF-BQYQJAHWSA-N	269.319	4.094	0	40	CIAB	
O=C1OC2(c3ccccc31)c1ccccc1-c1ccccc12	4896347	JYYXPYFFTVLXIM-UHFFFAOYSA-N	284.314	4.129	0	40	CIAB	
CCCC[C@@H](CC)c1nnc(NC(=O)CC(C)C)s1	5420975	JPFJQLAONSCIRU-LLVKDONJSA-N	283.441	4.207	0	40	CIAB	
CC[C@H](C(=O)N(CC(C)C)CC(C)C)c1ccccc1	6118312	XFQSNGBRQZOZGP-KRWDZBQOSA-N	275.436	4.321	0	40	CIAB	
O=C(Nc1cccc2ncccc12)c1ccc2ccccc2n1	6237937	QPAOQLABKWWVQU-UHFFFAOYSA-N	299.333	4.035	0	40	CIAB	
CC[C@H](NC(=S)Nc1cccc(F)c1)c1ccccc1	7074051	ORDMFCVRRXLKAY-HNNXBMFYSA-N	288.391	4.263	0	40	CIAB	
CCc1cccc(C)c1NC(=O)CNc1ccc(C)cc1C	7780916	HAIMPSTXEUJRQA-UHFFFAOYSA-N	296.414	4.225	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(C)cc1)c1ccc(C)cc1	7792471	BMBVJWQDWUUDGV-QGZVFWFLSA-N	267.372	4.185	0	40	CIAB	
Cc1cc2occ(CC(=O)N[C@H]3CCCC[C@@H]3C)c2cc1C	12609863	GLJSHZMIKGQQOX-SJCJKPOMSA-N	299.414	4.287	0	40	CIAB	
COc1cccc(-c2ccc3c(c2)C(C)(C)OC(=O)N3)c1	13491406	XCKPZLTYDJLOFR-UHFFFAOYSA-N	283.327	4.159	0	40	CIAB	
CC[C@H](NC(=O)N[C@H](C)CC)C12CC3CC(CC(C3)C1)C2	13745322	LKNPZWFXYQTDAE-LIFKJRKOSA-N	292.467	4.079	0	40	CIAB	
CCOc1ccccc1N[C@@H](C)c1ccc(F)cc1	19903916	CBACJQMPHOEUDV-LBPRGKRZSA-N	259.324	4.398	0	40	CIAB	
CC(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1	20038024	TXKLKAQZKGAVBL-UHFFFAOYSA-N	295.382	4.174	0	40	CIAB	
c1ccc(C2(CNc3ncnc4ccccc34)CCC2)cc1	25005372	MDBXUIGKFIABEM-UHFFFAOYSA-N	289.382	4.164	0	40	CIAB	
C[C@@H](NC(=O)/C=C/c1ccsc1)c1ccc(Cl)s1	32037719	QBAZYXONTXOFPK-OSOUNJMWSA-N	297.832	4.354	0	40	CIAB	
CNCc1cc(F)ccc1Oc1ccc(Cl)cc1C	37237886	HADCWTIIKDZGAX-UHFFFAOYSA-N	279.742	4.299	0	40	CIAB	
O=C(Cc1cccs1)c1cccc(C(F)(F)F)c1	38126011	BZWIWURRCOSZDV-UHFFFAOYSA-N	270.275	4.192	0	40	CIAB	
O=C(CCc1ccccc1)N1CCC[C@@H]1c1ccsc1	40107719	OWRIJKWLDOWGOE-MRXNPFEDSA-N	285.412	4.044	0	40	CIAB	
Cc1ccccc1NC(=O)/C(C#N)=C\C=C\c1ccccc1	43079025	FZACAWGARHLAGF-SFXQBQATSA-N	288.350	4.097	0	40	CIAB	
C[C@H](NC(=O)C=C1CCCC1)c1cc2ccccc2o1	48354062	ZLBNXTWINUANFF-LBPRGKRZSA-N	269.344	4.110	0	40	CIAB	
c1ccc2sc(NCCCOC3CCCC3)nc2c1	60863751	GMWNUBUNONWVNX-UHFFFAOYSA-N	276.405	4.058	0	40	CIAB	
CC(=O)N1CCCC[C@H]1c1cccnc1SC(C)(C)C	72217456	PZTYFSBGUWCVMI-AWEZNQCLSA-N	292.448	4.046	0	40	CIAB	
COc1ccccc1[C@@H]1CCCN1Cc1ccccc1	72221462	PBJVVTVIRQMMAK-KRWDZBQOSA-N	267.372	4.032	0	40	CIAB	
O=c1cccccc1Nc1ccc(Cl)c(Cl)c1	85389232	PITAYRYUJWTBIR-UHFFFAOYSA-N	266.127	4.097	0	40	CIAB	
Cc1ocnc1CN(C)Cc1ccccc1-c1ccccc1	95442967	MGHLZOHCZBBHRW-UHFFFAOYSA-N	292.382	4.282	0	40	CIAB	
C[C@@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C)c2c1	95555158	UMFUSWPRRINICR-SECBINFHSA-N	287.746	4.173	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(Cl)cc2C)cc1F	95916452	SRYHFPLHHHSJFZ-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
Cc1cc([C@H](N[C@H](C)c2cnn(C)c2)C(C)C)c(C)s1	95967911	KCDAPOGIQLMMPT-MLGOLLRUSA-N	291.464	4.146	0	40	CIAB	
COC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccc(C)cc1)(C3)C2	100495877	HTEDSIKOCHFGBH-GKVPXEHWSA-N	284.399	4.006	0	40	CIAB	
CCCCCC(=O)O[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C	104378151	FVTTUTDGUCSLMA-XEZPLFJOSA-N	252.398	4.325	0	40	CIAB	
C[C@@H](O)c1ccc(NC(=O)c2cccc3ccccc23)cc1	226272753	LSWGWOJMFYROIE-CYBMUJFWSA-N	291.350	4.145	0	40	CIAB	
Clc1ccnc(C23CC(c4ccccc4)(C2)C3)c1	575624068	AVYJSKGZEBZPPG-UHFFFAOYSA-N	255.748	4.108	0	40	CIAB	
O=C(Nc1nccs1)c1ccccc1-c1ccccc1	42210	IBOGTLDHKWARTI-UHFFFAOYSA-N	280.352	4.062	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cccc(F)c2)cc1Cl	137485	WCJOSXNHLCGUIP-UHFFFAOYSA-N	278.714	4.432	0	40	CIAB	
Cc1ccc(-c2ccc(CCC(=O)O)n2CC(C)C)cc1	559552	PJPZWGJADBSIBS-UHFFFAOYSA-N	285.387	4.137	0	40	CIAB	
CCCCCC[C@H]1CC1(Br)Br	2144919	WPTBDWWKCWNJPL-QMMMGPOBSA-N	284.035	4.463	0	40	CIAB	
Cc1ccc(C(=O)P(=O)(OC(C)C)OC(C)C)cc1	3159226	AQDHVBYBIFEHBF-UHFFFAOYSA-N	284.292	4.178	0	40	CIAB	biogenic
Cc1ccc(Nc2ncnc3sccc23)cc1Cl	3309219	RCFGZISTJOXVEY-UHFFFAOYSA-N	275.764	4.397	0	40	CIAB	
CC1=C[C@H](C)[C@H]([C@@H]2O[C@H](C)CC(C)(C)O2)[C@H](C)C1	4094032	LLZPBVFDZAVNIP-VYDRJRHOSA-N	252.398	4.155	0	40	CIAB	
Cc1ccc(C)c(C(=O)NCCc2ccc(C(C)C)cc2)c1	6434438	RUOIBLKOHZNXDB-UHFFFAOYSA-N	295.426	4.399	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@H](C)Sc1ccc(Cl)cc1	6946940	KBQLQIKUDDIIMX-QWRGUYRKSA-N	285.840	4.125	0	40	CIAB	
ClC1(Cl)[C@@H](c2ccccc2)N1c1ccccc1	8616896	VPNWEYBYCCRPSV-FWJOYPJLSA-N	264.155	4.379	0	40	CIAB	
Nc1cc(F)ccc1OCc1cccc2ccccc12	14629850	IABCJBISVQKICO-UHFFFAOYSA-N	267.303	4.140	0	40	CIAB	
Cc1cccc(O[C@H](C)C(=O)Nc2c(C)cccc2C)c1C	15366692	WOLQFVQXFUUUJN-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
Cc1ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2)cc1	20111329	SMYRCLDDVLXURN-IBGZPJMESA-N	295.426	4.441	0	40	CIAB	
CC(C)c1ccc(-c2cc(=O)[nH]c3ccccc23)cc1	28527070	JMORVEYRVPRJPT-UHFFFAOYSA-N	263.340	4.319	0	40	CIAB	
Cc1sc2c(c1C)CN[C@@H](c1ccccc1)c1cccn1-2	32919300	NOQXITYAKAKCBC-KRWDZBQOSA-N	294.423	4.348	0	40	CIAB	
O=Cc1ccc(OCc2ccccc2)c2ccccc12	34520266	VXVHJLATONZLDT-UHFFFAOYSA-N	262.308	4.231	0	40	CIAB	
CNCc1ccc(Cl)cc1Oc1ccc(F)c(C)c1	40379822	KUWISOBIRVPNDN-UHFFFAOYSA-N	279.742	4.299	0	40	CIAB	
CC(C)c1noc([C@@H](C)N[C@@H](C)c2ccccc2Cl)n1	69414806	CGKNTMPIIYDHNB-WDEREUQCSA-N	293.798	4.258	0	40	CIAB	
Cc1cc(CSc2nncn2C(C)C)c2ccccc2n1	71910326	FFGQGVOUMOIFFI-UHFFFAOYSA-N	298.415	4.008	0	40	CIAB	
CCN1CCCC[C@H]1c1cccnc1N1CCCCCC1	72216719	AHVXIEUZGMEYNF-KRWDZBQOSA-N	287.451	4.009	0	40	CIAB	
Fc1ccc(-c2cnc(CNc3ccccc3)o2)cc1	72815869	AIVHLPOAIAMJJD-UHFFFAOYSA-N	268.291	4.093	0	40	CIAB	
c1ccc2c(c1)CCC[C@H]2Sc1nnc2n1CCCCC2	77896348	TVJGKZRBXYOILU-OAHLLOKOSA-N	299.443	4.174	0	40	CIAB	
Cc1ccc(C=O)c(OCc2cccc(Cl)c2)c1C	95095152	PAGJWMKMVBVURJ-UHFFFAOYSA-N	274.747	4.348	0	40	CIAB	
CC1(C)[C@@H](OC(=O)C(Cl)(Cl)Cl)[C@]2(C)CC[C@@H]1C2	104382443	ZKHDTWGOUFEFQK-SOCHQFKDSA-N	299.625	4.115	0	40	CIAB	
COc1cc(Cl)c2[nH]c(-c3ccc(C)cc3)nc2c1	216912688	RDJRKZXAAFPKKL-UHFFFAOYSA-N	272.735	4.200	0	40	CIAB	
Cc1cc(C)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1C	225647538	SDUMZGBLXVIORZ-UHFFFAOYSA-N	297.442	4.310	0	40	CIAB	
Cc1nn(-c2ccccc2)c(O)c1Cc1ccc(Cl)cc1	575421708	CLCNSBNUXBPMKA-UHFFFAOYSA-N	298.773	4.131	0	40	CIAB	
Fc1ccc(CSc2nc3ncccc3[nH]2)c(Cl)c1	128726	LYRSGZKNFBFKKV-UHFFFAOYSA-N	293.754	4.043	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)nc1	364116	SAHSZUTZBZBVHG-HNNXBMFYSA-N	296.414	4.331	0	40	CIAB	
CSc1nc(Cl)cc(Sc2ccc(F)cc2)n1	1398021	PRORDBKKBLUMBF-UHFFFAOYSA-N	286.784	4.142	0	40	CIAB	
OC1c2cc(Cl)ccc2-c2ccc(Cl)cc21	1609845	WKWQWJZQAJVZMF-UHFFFAOYSA-N	251.112	4.056	0	40	CIAB	
Cc1ccc(Cc2ccccc2Br)c(O)c1	1712766	KSVMYAQKXSAKBC-UHFFFAOYSA-N	277.161	4.054	0	40	CIAB	
CC(C)c1ccccc1NC(=O)c1ccc(F)cc1	3561201	WQHLEDKNTVPLKT-UHFFFAOYSA-N	257.308	4.201	0	40	CIAB	
CCCCc1ccc(OC(=O)c2ccc(OC)cc2)cc1	3848667	IRZMTHPYWFFQMC-UHFFFAOYSA-N	284.355	4.257	0	40	CIAB	biogenic
Cc1ccccc1CSc1ncnc2ccccc12	4162982	FUXMDUGITJFSRD-UHFFFAOYSA-N	266.369	4.231	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc(F)cc2F)c(Cl)c1	5611902	WUWRNONQUKMGFN-UHFFFAOYSA-N	295.716	4.487	0	40	CIAB	
CC[C@H](C)c1ccc(O)c(NC(=O)Cc2ccccc2)c1	5656602	LJKONNAUHGTVMD-ZDUSSCGKSA-N	283.371	4.087	0	40	CIAB	
CCOc1cccc2cc(C(=O)Nc3ccccc3)oc12	8960875	DFPYSLAIOACRPU-UHFFFAOYSA-N	281.311	4.084	0	40	CIAB	
Cc1ccc(Oc2ccc(Br)cc2N)c(C)c1	14630969	VIALAHDOZARIKG-UHFFFAOYSA-N	292.176	4.440	0	40	CIAB	
O=C(NC1CCCCCCC1)c1cc2ccccc2o1	16470007	IJZQEKLKBYLRSD-UHFFFAOYSA-N	271.360	4.276	0	40	CIAB	
Clc1cccnc1Oc1ccc(Br)cc1	19484907	QIGHEIDADWLOKV-UHFFFAOYSA-N	284.540	4.290	0	40	CIAB	
CC(C)(C)[C@H]1CCC(=O)[C@H](CC(=O)c2ccccc2)C1	39194484	OPWJLYPXLLWOHU-GJZGRUSLSA-N	272.388	4.291	0	40	CIAB	
Cc1cc(C)n(-c2nc3ccc4ccccc4c3s2)n1	45920177	ZQKMULKAADQEJG-UHFFFAOYSA-N	279.368	4.252	0	40	CIAB	
Fc1cccc(-c2cc(-c3cccc(F)c3)ncn2)c1	47205712	ZRUPTVZXHMKQMK-UHFFFAOYSA-N	268.266	4.089	0	40	CIAB	
CCSc1ccccc1NC(=O)Cc1ccc(F)cc1	55703750	DBZBJWRCNIROOT-UHFFFAOYSA-N	289.375	4.119	0	40	CIAB	
CCOc1ccccc1C(=O)c1ccc(F)c(Cl)c1	62791744	DGAQXEKZFQGMPS-UHFFFAOYSA-N	278.710	4.109	0	40	CIAB	
Cc1ccccc1-c1cc(-c2ccc(Cl)cc2)nc(N)n1	71978066	HIARGYAHTHNBNR-UHFFFAOYSA-N	295.773	4.355	0	40	CIAB	
CN1CCCC[C@H]1c1ccc(Oc2ccccc2)nc1	72212154	WVSVUTHFYFSZRD-INIZCTEOSA-N	268.360	4.031	0	40	CIAB	
CC[C@H](C(=O)O)N1c2cc(C)c(C)cc2[C@@H](C)CC1(C)C	223198418	DJMCBHDNQVGZOV-DZGCQCFKSA-N	289.419	4.259	0	40	CIAB	
CC(C)c1ccc(CCC(=O)NCC2=CCCCC2)cc1	224596595	WGQKTQVBCMIKBP-UHFFFAOYSA-N	285.431	4.359	0	40	CIAB	
CCNc1ccc(NC(=O)c2cccs2)c(Cl)c1	226285486	WDXKEFXSJILZCE-UHFFFAOYSA-N	280.780	4.086	0	40	CIAB	
COc1ccc(C(F)(F)F)cc1C(=O)CC(C)(C)C	575361062	PTZKEKQRTWUJEK-UHFFFAOYSA-N	274.282	4.333	0	40	CIAB	
CC(=O)N1C=Cc2ccccc2[C@H]1c1c[nH]c2ccccc12	301515	YCHXQUZTRTXQKL-IBGZPJMESA-N	288.350	4.090	0	40	CIAB	biogenic
Cc1cc(C)nc(SCc2c(F)cccc2Cl)n1	303578	PCSVLZBIHQQTQM-UHFFFAOYSA-N	282.771	4.178	0	40	CIAB	
Cc1ccccc1Sc1ncnc2ccccc12	1692345	GBDOQMFRMYJZQQ-UHFFFAOYSA-N	252.342	4.089	0	40	CIAB	
CCCCC1(C(=O)OCCN(CC)CC)CCCCC1	1719278	AFSKJHLBHVTXFZ-UHFFFAOYSA-N	283.456	4.012	0	40	CIAB	
O=Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12	2599701	ZRGDXQHECUZDKE-UHFFFAOYSA-N	291.137	4.121	0	40	CIAB	
O=C(O)c1ccccc1Nc1cc(Cl)ccc1Cl	4696642	YUQANGVKJXXVHJ-UHFFFAOYSA-N	282.126	4.435	0	40	CIAB	
O=C(NCCC1=CCCCC1)Nc1cccc(Cl)c1	6331151	WHUPQQPHUXPHLR-UHFFFAOYSA-N	278.783	4.352	0	40	CIAB	
CCCCCC(=O)Nc1ccccc1N1CCCCC1	6569752	WYXZMZUAIGMMHN-UHFFFAOYSA-N	274.408	4.196	0	40	CIAB	
Cc1ccc(C(=O)CCC(=O)Nc2ccc(F)cc2)cc1C	7915537	RJNHRHRGGFIFJP-UHFFFAOYSA-N	299.345	4.044	0	40	CIAB	
O[C@H](c1ccc(Cl)cc1)c1ccc(OC(F)F)cc1	12885063	AOMMCVVEDNYFAX-CYBMUJFWSA-N	284.689	4.023	0	40	CIAB	
C[C@@H](NC(=O)[C@H]1CCCc2ccccc21)c1cccc(F)c1	13018025	LFUDXLITDZPPOL-ACJLOTCBSA-N	297.373	4.123	0	40	CIAB	
CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1cc(C)cc(C)c1	14013308	VYNCFJLBNCYGGA-SFHVURJKSA-N	297.398	4.408	0	40	CIAB	
C[C@@H](NC(=O)c1ccc2cc[nH]c2c1)c1cccc(Cl)c1	32477077	HPNDPNUGTDYTHT-LLVKDONJSA-N	298.773	4.312	0	40	CIAB	
CN(Cc1ccc(Cl)c(Cl)c1)Cc1cscn1	48368041	MZCZMFGWKHCJHR-UHFFFAOYSA-N	287.215	4.082	0	40	CIAB	
CCCN1CCCC[C@H]1c1ccc2ncccc2c1	72221806	OOBQMDBCXXCHQD-KRWDZBQOSA-N	254.377	4.172	0	40	CIAB	
Fc1ccc([C@H]2CCCN2Cc2ccccc2)cc1	72221831	JKWRIZVPHCHZGD-QGZVFWFLSA-N	255.336	4.163	0	40	CIAB	
CC[C@H](N)c1cnc(SC2CCCCC2)c(C)c1	72222800	FPUZSJYOTVPIRV-AWEZNQCLSA-N	264.438	4.225	0	40	CIAB	
CCCN1CC=C(c2nc3c(C)cccc3s2)CC1	73638860	WASWIQBYFVNHAD-UHFFFAOYSA-N	272.417	4.104	0	40	CIAB	
Cc1cc(C)c(C(=O)c2cc(F)cc(F)c2)cc1C	86494041	QLUOZJMFLFGJBA-UHFFFAOYSA-N	260.283	4.121	0	40	CIAB	
CCc1ccc(C2=NN(C(C)=O)[C@@H](c3ccsc3)C2)cc1	95116804	IDTAEHLGEAZJDP-QGZVFWFLSA-N	298.411	4.008	0	40	CIAB	
C[C@@H](c1cccnc1)N(C)CCSc1ccccc1F	95446716	MSJOMTRPHBISHU-ZDUSSCGKSA-N	290.407	4.006	0	40	CIAB	
O=C(Nc1nc(C2CC2)cs1)c1sccc1C1CC1	96404161	HLXOOHWJEZETPX-UHFFFAOYSA-N	290.413	4.212	0	40	CIAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Nc2ccccc2)C1	100637874	YPIMPQLYXBLNNK-WMLDXEAASA-N	272.392	4.119	0	40	CIAB	
ClC1=CC[C@@H](COc2cccc(Br)c2)C1	218819312	RSLYUTCGTRRBAW-SECBINFHSA-N	287.584	4.361	0	40	CIAB	
CCc1c(-c2ccccc2)[nH]c2cccc(Cl)c2c1=O	685938180	DZIWMHMDGBJIQL-UHFFFAOYSA-N	283.758	4.411	0	40	CIAB	
Clc1noc2cc3ccc(Br)cc3cc12	1857794936	XOKZPVBRHOXXCK-UHFFFAOYSA-N	282.524	4.397	0	40	CIAB	
Cc1ccc(Oc2ccccc2OCCN2CCCC2)cc1	2037873296	ZFCAUIOCIILVKE-UHFFFAOYSA-N	297.398	4.262	0	40	CIAB	
Cc1ccc(C(C)C)c(OC(=O)c2cccc(F)c2)c1	362122	QJQXCXCBXTVZFZ-UHFFFAOYSA-N	272.319	4.477	0	40	CIAB	
Cc1cc2sc(NC(=O)CC(C)C)nc2cc1Cl	569564	FXYLBLBMBKLJMM-UHFFFAOYSA-N	282.796	4.243	0	40	CIAB	
CN(C)CCCN1c2ccccc2[C@@H]2C[C@H]2c2ccccc21	1566283	VAYOMQGDMZZCNU-ROUUACIJSA-N	292.426	4.361	0	40	CIAB	
C[C@@]1(c2ccc(Cl)cc2)OC[C@H](c2ccccc2)O1	1689337	VGDXAPPMEHVANL-HZPDHXFCSA-N	274.747	4.301	0	40	CIAB	
CC1=C[C@H](C)[C@H]2CO[C@@H](CCc3ccccc3)[C@@H]1[C@@H]2C	2139315	UVNGGCOBGXQNNU-GSIXPNJASA-N	270.416	4.483	0	40	CIAB	biogenic
Cc1cccc(NC(=O)N[C@@H](C)CCc2ccccc2)c1	3434456	OAWLUSODTPLMDS-HNNXBMFYSA-N	282.387	4.138	0	40	CIAB	
CCCCC[C@H](C)NC(=O)[C@H](C)Oc1cccc(Cl)c1	5465073	GIBCRBMOULWAPI-STQMWFEESA-N	297.826	4.192	0	40	CIAB	
S=C(NCC1CCCCC1)Nc1ccc(Cl)cc1	6527975	NRONWIYEJPTAKL-UHFFFAOYSA-N	282.840	4.207	0	40	CIAB	
OCCC[C@H](Sc1ccccc1)c1ccccc1	8628581	NKSOARFPKMECHN-INIZCTEOSA-N	258.386	4.293	0	40	CIAB	
CCc1ccc2nc(C)c(CN3CCCC[C@H]3C)c(O)c2c1	8714147	FYLWPXQLUDPAKD-CYBMUJFWSA-N	298.430	4.186	0	40	CIAB	
Cc1cc(C)cc(NC(=S)N2CCCc3ccccc32)c1	13839212	NMHXJYGTWXEEBG-UHFFFAOYSA-N	296.439	4.453	0	40	CIAB	
CC1(C)CCCC(C)(C)N1C(=S)Nc1ccccc1	16578088	AUJXWWLGISVHLX-UHFFFAOYSA-N	276.449	4.427	0	40	CIAB	
C[C@@H]1CCCC[C@H]1NC(=O)c1csc2ccccc12	17007212	SEMBIJZRXOONQW-BXUZGUMPSA-N	273.401	4.210	0	40	CIAB	
Clc1ccc(CNCCc2ccccc2)c(Cl)c1	19842833	GWVPDWMPWLNSHT-UHFFFAOYSA-N	280.198	4.326	0	40	CIAB	
CCOc1cc(CNc2cccc(Cl)c2C)ccc1O	19905457	PCRSFZSPXRYJSP-UHFFFAOYSA-N	291.778	4.365	0	40	CIAB	
CC(C)c1cccc2sc(NCc3ccccn3)nc12	26423947	AMYVRTNWQTZALW-UHFFFAOYSA-N	283.400	4.427	0	40	CIAB	
CC[C@@H](Nc1cnn(C)c1)c1ccc(Cl)cc1Cl	35737393	SBYRVFFQSJQEGK-CYBMUJFWSA-N	284.190	4.290	0	40	CIAB	
Cc1ccc(NC(=O)N2CC[C@H]3CCCC[C@H]3C2)c(C)c1	40095427	QGGMDVOMNXXOFX-CVEARBPZSA-N	286.419	4.347	0	40	CIAB	
O[C@@H](c1ccccc1)c1cc(Cl)ccc1Cl	40244021	VHEZPOVNYSYUFJ-ZDUSSCGKSA-N	253.128	4.075	0	40	CIAB	in-vitro
Cc1nnc(CN2CCC[C@@H]2c2ccc(C(C)(C)C)cc2)o1	52042704	QWGSNELKHUHNAF-MRXNPFEDSA-N	299.418	4.013	0	40	CIAB	
CC(C)(CC(=O)O)CC(=O)c1ccc(Cl)c(Cl)c1	61824843	LEMHBRYORAMIAQ-UHFFFAOYSA-N	289.158	4.067	0	40	CIAB	
Cc1cc(C)c(NC(=O)Cc2cccc(Cl)c2)c(C)c1	67786330	BOZYTUIRYWFGER-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
Fc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1F	70248945	DJBGHRGYVVGBCB-UHFFFAOYSA-N	264.662	4.162	0	40	CIAB	
Cc1c(F)cccc1NC(=S)Nc1ccc(F)c(F)c1	71326006	OVPQBLZJVPTLNB-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
CC(=O)Nc1cc(N[C@@H](C)CSC(C)(C)C)ccc1F	97045625	XPQAYFPIMBQNNE-JTQLQIEISA-N	298.427	4.116	0	40	CIAB	
Cc1ccc(CC(=O)NC(C)(C)CC(C)(C)C)cc1C	224239232	QVBJQUXSHMBQMX-UHFFFAOYSA-N	275.436	4.177	0	40	CIAB	
Cc1cc(=S)c2cc(Br)ccc2o1	228968099	ULKKTDHPEHNMOZ-UHFFFAOYSA-N	255.136	4.233	0	40	CIAB	
FC(F)(F)Sc1ccc([C@H]2CCCCN2)cc1	575183610	IFVNZVKPSVTLID-LLVKDONJSA-N	261.312	4.113	0	40	CIAB	
CCOC(=O)c1[nH]c2ccc(Oc3ccccc3)cc2c1C	552875	NLHCUEAAJGSBSZ-UHFFFAOYSA-N	295.338	4.445	0	40	CIAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(Cl)ccc1Cl	579680	UBXJJSMQCVVJMH-NXEZZACHSA-N	286.202	4.397	0	40	CIAB	
Cc1nc(-c2ccc(Br)cc2)nc(Cl)c1C	826982	HAQUEPXNMKIEFS-UHFFFAOYSA-N	297.583	4.176	0	40	CIAB	
CCN(CC)CCOc1cccc(Oc2ccccc2)c1	1668972	IQXUEVFWTFDAEH-UHFFFAOYSA-N	285.387	4.200	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2ccc(C(F)(F)F)cc2)o1	3566657	FCAXSSDLLUVSEH-CMDGGOBGSA-N	295.260	4.259	0	40	CIAB	
CC(C)CO[C@H]1OCCC[C@H]1[C@H](OCC(C)C)C(C)C	4411105	BFBDBHLREMZBIR-GVDBMIGSSA-N	286.456	4.109	0	40	CIAB	
CC(C)CNC(=O)[C@@H](Sc1ccccc1)c1ccccc1	5497912	AOLCRBZPRFLUQP-KRWDZBQOSA-N	299.439	4.292	0	40	CIAB	
CCc1ccc(NC(=O)Nc2ccc(C)cc2)cc1	5954375	MVUCVCCWUWKWAC-UHFFFAOYSA-N	254.333	4.201	0	40	CIAB	
Fc1cccc(CSc2nc3ccccc3o2)c1	6342627	MUHQMXPYDXPGIZ-UHFFFAOYSA-N	259.305	4.259	0	40	CIAB	
Nc1cc(C(F)(F)F)ccc1Oc1ccccc1F	8702561	FCSKFRNDJNXITQ-UHFFFAOYSA-N	271.213	4.219	0	40	CIAB	
COc1ccc(Nc2ccc(NC(=O)[C@H]3C[C@@H]3C)cc2)cc1	8707287	TUPUJDIBSSYVPP-SJCJKPOMSA-N	296.370	4.033	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccoc2C)c(Cl)c1	9314567	SZXYWOKSHWXXNE-UHFFFAOYSA-N	263.724	4.111	0	40	CIAB	
Cc1ccc(C)c(C(=O)CSc2nc3ccccc3[nH]2)c1	12640453	UQUFDYJJDICGGJ-UHFFFAOYSA-N	296.395	4.155	0	40	CIAB	
CCC(CC)NC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1	14183166	CTBFVGVDDBGVRP-ZDUSSCGKSA-N	299.414	4.257	0	40	CIAB	
O=C(Nc1cccc(F)c1)N[C@@H]1CCCc2ccccc21	15934213	KZMOVWLTKNLXIL-MRXNPFEDSA-N	284.334	4.025	0	40	CIAB	
CCc1ccccc1NC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1	23624175	HACNSIKXXLQGSH-CVEARBPZSA-N	283.346	4.130	0	40	CIAB	
Oc1c(Cl)cc(Br)cc1Cc1ccccc1	57352719	HTTLFUGJOFVVDT-UHFFFAOYSA-N	297.579	4.399	0	40	CIAB	
Cc1c(F)cccc1NC(=S)Nc1cccc(F)c1C	71760548	FYYKSFVMGGKIFS-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CCCN1CCC[C@H]1c1cccnc1Oc1ccccc1	72212201	ZLWMRPBFVOQMDC-KRWDZBQOSA-N	282.387	4.421	0	40	CIAB	
CCN1CCC[C@@H]1c1ccc(N(C)c2ccccc2)nc1	72214189	YIRPIVPBPRSSLB-QGZVFWFLSA-N	281.403	4.006	0	40	CIAB	
Cc1ccc([C@@H](O)CN[C@@H](C)c2ccccc2Cl)cc1	76082215	PSZICKGQVHJBIS-GUYCJALGSA-N	289.806	4.033	0	40	CIAB	
CCCN(CC)c1ccc(Br)cc1Cl	95915835	WSJWKTMLVZHESW-UHFFFAOYSA-N	276.605	4.339	0	40	CIAB	
O=C(c1cccc(-c2ccccc2)c1)C(F)(F)Cl	96543400	HDKLSPFAOMPCTR-UHFFFAOYSA-N	266.674	4.368	0	40	CIAB	
CC1=CC[C@@H]2C[C@@H]1[C@H](c1ccccc1O)OC2(C)C	101747069	LIKHVQFAUNUPDS-INWMFGNUSA-N	258.361	4.215	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=O)Cc1cccc(Cl)c1	224446410	RVYPABQSKLLRAD-CYBMUJFWSA-N	287.790	4.068	0	40	CIAB	
O=C(c1ccc(COc2cc(F)ccc2F)cc1)C1CC1	575358452	WQNVYIIWJRSDBY-UHFFFAOYSA-N	288.293	4.137	0	40	CIAB	
FC(F)(F)C1(c2ccc3cnc(Cl)cc3c2)N=N1	1504244977	OKOYMRRWRIKIRC-UHFFFAOYSA-N	271.629	4.069	0	40	CIAB	
Cc1ccccc1NC(=O)c1ccc(OC(C)C)cc1	341324	UIVPEWGFZDVOQJ-UHFFFAOYSA-N	269.344	4.035	0	40	CIAB	
Cc1ccccc1C(=O)Oc1ccc2ccccc2c1	362157	LJIQFSNCVVGXSR-UHFFFAOYSA-N	262.308	4.367	0	40	CIAB	
CCCN(CCC)C(=O)c1cccc2ccccc12	1848583	YEGUTGOGLKZSKA-UHFFFAOYSA-N	255.361	4.102	0	40	CIAB	
CCCCc1cc(=O)oc2cc(C)c3c(C)coc3c12	2091012	YBEWTAVSLNBTRL-UHFFFAOYSA-N	270.328	4.499	0	40	CIAB	biogenic
CSc1cccc(NC(=O)Cc2ccccc2Cl)c1	3548734	VGOJNOAQDDOKBE-UHFFFAOYSA-N	291.803	4.243	0	40	CIAB	
O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc(-c2ccccc2)cc1	5012680	YNADDDQLYRQXQG-GDIGMMSISA-N	291.394	4.272	0	40	CIAB	
Fc1ccc(CSc2nc3cc(Cl)cnc3[nH]2)cc1	5458453	BZCMDLCVZABREL-UHFFFAOYSA-N	293.754	4.043	0	40	CIAB	
COc1ccc(NC(=O)N[C@H](C)c2ccc(C)cc2C)cc1	8369777	SBZHQCZZNFTFKC-CQSZACIVSA-N	298.386	4.195	0	40	CIAB	
CC(C)CC[C@@H](CC(=O)N[C@H]1CCOC(C)(C)C1)C(C)C	12296622	KALBIOVQHQVRED-HOTGVXAUSA-N	297.483	4.159	0	40	CIAB	biogenic
Cc1cccc2c1N(C(=O)c1ccoc1C)[C@H](C)C[C@@H]2C	12462977	YAQAKPMXLCMZFD-QWHCGFSZSA-N	283.371	4.439	0	40	CIAB	
CC1=C[C@H](C)[C@@](C)([C@@H]2O[C@H](C)CC(C)(C)O2)CC1	12658382	SCSBONVORAHFCA-NHIYQJMISA-N	252.398	4.299	0	40	CIAB	
Cc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)s1	16044473	BKVUIEOPCYWYAT-GHXNOFRVSA-N	275.760	4.203	0	40	CIAB	
CC[C@H](C)c1nc(Cl)n(-c2ccc(Cl)cc2)n1	22125319	NACKOVGREJBNLH-QMMMGPOBSA-N	270.163	4.088	0	40	CIAB	
CSc1ccc(NC(=O)NC2CCCCCC2)cc1	40104226	YLRNMRAGUSIJKI-UHFFFAOYSA-N	278.421	4.253	0	40	CIAB	
Fc1ccc2nc(-c3csc(-c4ccco4)n3)[nH]c2c1	63640459	FYVQXQDVBJRQDP-UHFFFAOYSA-N	285.303	4.086	0	40	CIAB	
COc1ccc(C(=O)c2ccc(OC(C)(C)C)cc2)cc1	95916081	FUYNLFDYRXNSND-UHFFFAOYSA-N	284.355	4.104	0	40	CIAB	
Cc1ccc(Nc2nc3ccccc3nc2Cl)cc1	205772151	JDFPJJLZSLWQOG-UHFFFAOYSA-N	269.735	4.335	0	40	CIAB	
C/C=C/C(=O)N1CCCC[C@@H](c2ccc(Cl)cc2)C1	206877327	YLNMAXHHXRXZII-JBQRSBCVSA-N	277.795	4.012	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1	235477	SWJAFDVZDOXLGW-SNVBAGLBSA-N	294.181	4.484	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccccc2N2CCCCC2)c1	569679	DSPOKVIJJXBZLW-UHFFFAOYSA-N	294.398	4.238	0	40	CIAB	
CC(C)Nc1nc(-c2ccc(Br)cc2)cs1	4932766	LWGDPKCRQYQROA-UHFFFAOYSA-N	297.221	4.393	0	40	CIAB	
COc1ccc2sc(Nc3ccccc3OC)nc2c1	5087634	HGUINCDQDPLPKM-UHFFFAOYSA-N	286.356	4.057	0	40	CIAB	
C[C@@H](N)[C@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C	5276122	LFSRKKRTSWCPDC-ROEDYFHJSA-N	299.458	4.212	0	40	CIAB	
CC[C@@H](C)Nc1cc(C)nc2c(-c3ccccc3)c(C)nn12	5574212	ZZSFCGAWYPYZKK-GFCCVEGCSA-N	294.402	4.224	0	40	CIAB	
CCc1ccc(NC(=O)Cc2coc3ccc(C)cc23)cc1	6809738	WVVUDTYRJZLXNN-UHFFFAOYSA-N	293.366	4.485	0	40	CIAB	
Cc1ccnc(NC(=O)c2cc(F)c(Cl)cc2Cl)c1	9339367	SVFDSNJFCQXCCY-UHFFFAOYSA-N	299.132	4.088	0	40	CIAB	
O=C(/C=C/c1ccccc1F)N1CCC[C@H]1c1ccccc1	9956281	UAPWBEHXZSMIGE-HHNLSAEISA-N	295.357	4.203	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)c1ccc(-n2cccc2)cc1	15759312	COJVKDOCMDLIIN-UHFFFAOYSA-N	294.329	4.177	0	40	CIAB	
C[C@@H](NC(=S)Nc1ccccc1)c1ccc(Cl)cc1	16239904	SFAHFLXTZGWHQR-LLVKDONJSA-N	290.819	4.388	0	40	CIAB	
O=C(NCC1CCCCC1)c1ccc(C(F)(F)F)cc1	19074461	QHMLFUWWFINIEQ-UHFFFAOYSA-N	285.309	4.016	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1ccccc1OC(C)C	20289695	NIFOHSWXGKNZKC-UHFFFAOYSA-N	283.371	4.343	0	40	CIAB	
CCC1(CC)CCc2cc(Br)ccc2C1=O	34412590	OSFLIFQCTSVQQQ-UHFFFAOYSA-N	281.193	4.384	0	40	CIAB	
Cc1ccc(COc2c(Cl)cc(Cl)cc2CO)cc1	35662581	WYRNUXIFVVXQIA-UHFFFAOYSA-N	297.181	4.373	0	40	CIAB	
CCN1CCCC[C@@H]1c1ccc(SC(C)C)nc1	72217497	VDPRKYXRFNEVSJ-CQSZACIVSA-N	264.438	4.129	0	40	CIAB	
CCCCN1CCCC[C@H]1c1cnc(S)c(C)c1	72218285	DHTOVTUIBJMWLV-AWEZNQCLSA-N	264.438	4.006	0	40	CIAB	
Cn1c(-c2ccccc2)nc2cc(Br)ccc21	82631109	AGXBDFLBYGQPOB-UHFFFAOYSA-N	287.160	4.003	0	40	CIAB	
Clc1cc2cc(Br)cnc2cc1Cl	95098157	HDDTUZOYICMXIF-UHFFFAOYSA-N	276.948	4.304	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)c1cccc2c1CCCC2	96171264	UCQQSRMEKJFGNE-UHFFFAOYSA-N	283.346	4.265	0	40	CIAB	
O=C(c1ccc(Br)cc1Cl)C1CCCC1	167749766	NPBPCYCQQGOSST-UHFFFAOYSA-N	287.584	4.475	0	40	CIAB	
Cc1cc(N)c(-c2cc3ccccc3oc2=O)cc1Cl	216937532	DEXCFTAPEVYNEJ-UHFFFAOYSA-N	285.730	4.004	0	40	CIAB	
Cc1cc(C)c(C(=O)Nc2cccc(F)c2)cc1C	225641606	YJQGIJMCUQEORT-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
Cc1ccc(N2C(=O)c3cccc4cccc2c34)cc1	357895	AMAPEBJSUQWVMD-UHFFFAOYSA-N	259.308	4.440	0	40	CIAB	
CCc1cc(=O)oc2cc3occ(C(C)(C)C)c3cc12	489193	DPKHTICCDNYUFW-UHFFFAOYSA-N	270.328	4.399	0	40	CIAB	biogenic
COc1ccc(/C=C/c2c(C(=O)O)oc3ccccc23)cc1	2022801	SMJBCKQPDBMXCP-DHZHZOJOSA-N	294.306	4.310	0	40	CIAB	
CCCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O	2816088	DIHMPOSCUGPPRF-FMIVXFBMSA-N	295.791	4.176	0	40	CIAB	
c1ccc2nc3sc(-c4nnc(C5CC5)o4)cc3cc2c1	4053809	HPYBXYQLEYPVLR-UHFFFAOYSA-N	293.351	4.377	0	40	CIAB	
CCc1sc(C(=O)Nc2ccccc2C)cc1C	6339353	DNKCBZHQANQMJV-UHFFFAOYSA-N	259.374	4.180	0	40	CIAB	
CCCCNCc1ccc(OCc2ccccc2)c(OC)c1	7261681	GHPXCAUHTSEKPF-UHFFFAOYSA-N	299.414	4.164	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(C)o1	9910665	BFJIFRHOZKEYDX-UHFFFAOYSA-N	284.142	4.456	0	40	CIAB	
N[C@@H](c1ccccc1)c1ccc(Cl)c(Cl)c1	16082952	BWSDVZYTGXWAFC-ZDUSSCGKSA-N	252.144	4.042	0	40	CIAB	
Nc1ccc(C(=O)Nc2cccc3ccccc23)c(Cl)c1	19280124	OFUDYTMCNOIWBK-UHFFFAOYSA-N	296.757	4.328	0	40	CIAB	
CC1(C)C[C@@H](NCC[C@H](c2ccco2)C(C)(C)C)CCO1	32092941	TWMBUKLLCOVEES-LSDHHAIUSA-N	293.451	4.347	0	40	CIAB	
O=C(N[C@H](c1cccs1)C1CCCC1)C1CCCC1	32398319	KBAKSZZVRYNCJC-HNNXBMFYSA-N	277.433	4.286	0	40	CIAB	
CCc1ccccc1NC(=O)N(C)CC1CCCCC1	43402488	FVLSECSVNUSLNT-UHFFFAOYSA-N	274.408	4.293	0	40	CIAB	
O=C(CCc1ccccc1Cl)OCc1ccccc1	60386077	OWCDUDLHMQNCKY-UHFFFAOYSA-N	274.747	4.016	0	40	CIAB	
Fc1cccc(CN(Cc2ccncc2Cl)C2CC2)c1	75642080	QUGRRALJBDWDAD-UHFFFAOYSA-N	290.769	4.039	0	40	CIAB	
Cc1ccc([C@@H](O)CN2CCC[C@@H]2c2ccc(F)cc2)cc1	78938658	UZHVMMYTMPFKFL-MOPGFXCFSA-N	299.389	4.005	0	40	CIAB	
O=C(Nc1cccc(Cl)n1)c1ccc2ccccc2c1	80796417	SHYJGXVLAFGYHN-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
O=C(CCC1CCCCC1)Nc1cc(-c2cccnc2)no1	96184013	WKKDSBBMILJJIR-UHFFFAOYSA-N	299.374	4.036	0	40	CIAB	
S=C(Nc1cccc2ccccc12)N[C@H]1C[C@@H]2CC[C@@H]1C2	100999040	OMWWVGUBVWLNCY-MRRJBJDNSA-N	296.439	4.315	0	40	CIAB	
Cc1noc2c1[C@H](C(C)C)C1=C(O)CC(C)(C)CC1=N2	102743057	JOWQBOMGKPCXNM-LBPRGKRZSA-N	274.364	4.441	0	40	CIAB	
CC[C@H](NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(C)cc1	104660907	GHYQIORFVDNWTG-OWLYRPNTSA-N	285.431	4.389	0	40	CIAB	
Fc1cccc(F)c1OCc1ccccc1Br	105735334	AMXGGXYHPNOONX-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
COc1cc(Cl)c2[nH]c(-c3ccc(F)cc3)nc2c1	216915530	FYZZQRZCPNLTDV-UHFFFAOYSA-N	276.698	4.031	0	40	CIAB	
CCC(C)(C)NC(=O)CCc1c(Cl)cccc1Cl	225360336	UGFWFSVSNSJHSE-UHFFFAOYSA-N	288.218	4.231	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=S)Nc2ncccc2C)cc1C	225708514	ICCDTXCGHYONLO-CQSZACIVSA-N	299.443	4.054	0	40	CIAB	
C[C@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)C(=O)CC[C@H]3[C@H]12	898	JUAJXSMWFOFDFC-QHWNQHOJSA-N	284.399	4.063	0	40	CIAB	
O=C(Cc1ccccc1F)Nc1ccc2ccccc2c1	363400	JMPFSARLYUGMCL-UHFFFAOYSA-N	279.314	4.160	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(C)cc2C)cc1	364853	WGOMRFPQTNNBLK-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
COc1cccc([C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c1O	973663	YPUMYHHWYPOEPH-PLQHRBFRSA-N	260.377	4.331	0	40	CIAB	
O=C1c2ccccc2-c2ccccc2C1(Cl)Cl	1693412	QANSXTMDJJDZDU-UHFFFAOYSA-N	263.123	4.180	0	40	CIAB	
CCCCCCNc1ncnc2c1[nH]c1ccccc12	2427636	OMWZOLNSCIWOOP-UHFFFAOYSA-N	268.364	4.103	0	40	CIAB	
Cc1ccc(-c2nnc(/C=C/c3ccccc3)o2)cc1	4169222	WZCMQJAODHOAGA-FMIVXFBMSA-N	262.312	4.215	0	40	CIAB	
Clc1ccccc1OCc1nnc(-c2cccs2)o1	4394413	UJNNLZCKIAGVGA-UHFFFAOYSA-N	292.747	4.031	0	40	CIAB	
CCCCCOC(C(=O)O)(c1ccccc1)c1ccccc1	4728547	ORSCQSZHZLUZMW-UHFFFAOYSA-N	298.382	4.222	0	40	CIAB	
CC(C)c1ccc(Cn2ncc3ccccc32)cc1	8215379	VGKLLQPYGMAUEB-UHFFFAOYSA-N	250.345	4.208	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1ccc2cc[nH]c2c1	9418540	ICMUVTYDDIAHMF-CYBMUJFWSA-N	272.392	4.114	0	40	CIAB	
COc1cccc(NC(=O)N2CCC[C@@H]2c2ccccc2)c1	11562634	AHWZNDJDUUNDKJ-QGZVFWFLSA-N	296.370	4.064	0	40	CIAB	
O=C(c1ccc(Cl)c(Cl)c1)c1cccs1	11631556	XMUCVVXSXJCGEC-UHFFFAOYSA-N	257.141	4.286	0	40	CIAB	
Cc1ccc([S@](=O)O[C@H]2C[C@H](C)CC[C@H]2C(C)C)cc1	12461892	NQICGNSARVCSGJ-FKKBTLCVSA-N	294.460	4.495	0	40	CIAB	
C[C@@H](NC(=O)C1(c2ccccc2)CC1)c1ccc(Cl)cc1	14387903	MVKAULFETMYNCM-CYBMUJFWSA-N	299.801	4.249	0	40	CIAB	
CCOc1ccccc1Oc1ccc(Cl)cc1N	14629362	SISDPOWDGISGEI-UHFFFAOYSA-N	263.724	4.113	0	40	CIAB	
Cc1cc2cc(Nc3ncnc4sccc34)ccc2[nH]1	31653512	KMPKNABXMZMKJS-UHFFFAOYSA-N	280.356	4.225	0	40	CIAB	
Cn1c(/C=C/[N+](=O)[O-])ccc1-c1cc(Cl)cc(Cl)c1	36636052	GZOHILVGHGCXFV-SNAWJCMRSA-N	297.141	4.246	0	40	CIAB	
CCCCCN(C(=O)Nc1cc(F)ccc1F)C(C)C	65542556	RDNAADHZHJYUCJ-UHFFFAOYSA-N	284.350	4.397	0	40	CIAB	
Cc1ncc(NC(=O)CCC2CCCC2)c(C)c1Cl	72265139	UVWYRUAUTUHZTJ-UHFFFAOYSA-N	280.799	4.261	0	40	CIAB	
CC(C)(C)OC(=O)Nc1nc2ccc(Cl)cc2s1	83502160	DXKRALQBMWDJEX-UHFFFAOYSA-N	284.768	4.297	0	40	CIAB	
CC(C)CCOc1cc(F)cc(Br)c1	88138740	VDZYHLASKWMLKB-UHFFFAOYSA-N	261.134	4.013	0	40	CIAB	
COc1cccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)c1	95094777	GECNHCMWZDOAQU-UHFFFAOYSA-N	284.746	4.406	0	40	CIAB	
COc1cccc(C(=O)c2cc(Cl)cc(Cl)c2)c1	95916657	LJNKZLPXJSEXAV-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
Cc1ccc(C(=O)CC(=O)c2ccc(C)c(C)c2)cc1C	100780485	ZAUPZWRXIWDJMV-UHFFFAOYSA-N	280.367	4.376	0	40	CIAB	
C[Si](C)(C)CNC(c1ccccc1)c1ccccc1	196140775	KKQRPCZYYCOIPN-UHFFFAOYSA-N	269.464	4.243	0	40	CIAB	
C[C@@H]1CC(C)(C)N(Cc2ccc(C(=O)O)o2)c2ccccc21	223232644	KNJCGHPBSLDVFS-GFCCVEGCSA-N	299.370	4.270	0	40	CIAB	
Cc1ccccc1C[C@@H](Oc1ccccc1C(C)C)C(=O)O	225015587	SXFUMGFBIBOCRB-GOSISDBHSA-N	298.382	4.193	0	40	CIAB	
CCCC[C@](C)(OC)C(=O)Nc1ccc(OC(C)C)cc1	225617331	UWRJWPVBIACJTJ-KRWDZBQOSA-N	293.407	4.008	0	40	CIAB	
CCOc1cccc(NC(=S)NC2(C)CCCCC2)c1	225862590	BLLOXVHBBRWUGX-UHFFFAOYSA-N	292.448	4.095	0	40	CIAB	
Cc1cc(C(=O)Cc2ccccc2)cc(C)c1Cl	575357534	JFBNVIALTMRRFL-UHFFFAOYSA-N	258.748	4.382	0	40	CIAB	
CCC[C@H](C)C(=O)c1cc(C(F)(F)F)ccc1OC	575360604	JMTZIBKDZFLMAW-VIFPVBQESA-N	274.282	4.333	0	40	CIAB	
Cc1ccc(C(=O)CNc2ccc(C)c(Cl)c2)cc1	287444	KPFYNDNSLSKHDA-UHFFFAOYSA-N	273.763	4.252	0	40	CIAB	aggregator
COc1ccc(OC(=O)c2cccc3ccccc23)cc1	353638	ILRFBNJKBMHNJD-UHFFFAOYSA-N	278.307	4.068	0	40	CIAB	
CC(=O)c1ccccc1NC(=O)c1oc2ccccc2c1C	414644	OMGXSFVENPHPOB-UHFFFAOYSA-N	293.322	4.196	0	40	CIAB	
Cc1cc2n(n1)[C@H](c1ccccc1F)Nc1c(C)cccc1-2	818097	LJTPJXZKOODCGV-GOSISDBHSA-N	293.345	4.278	0	40	CIAB	
Cc1ccc(C23C[C@H]4C[C@H](CC(CC(=O)O)(C4)C2)C3)cc1	2456014	BMGXMKDLJFUOPH-MYMYQCDVSA-N	284.399	4.308	0	40	CIAB	
CCCCCN(CCCCC)CCCCCCN	4428809	AWUAEMXUJFMQDA-UHFFFAOYSA-N	256.478	4.188	0	40	CIAB	
CCc1cccc(C)c1NC(=O)CCc1ccccc1	4666152	NYPALDGCGQQSLC-UHFFFAOYSA-N	267.372	4.129	0	40	CIAB	
Cc1nc(Nc2ccc(O)cc2)c2oc3ccccc3c2n1	5139991	IQUWBSCSMKUTSI-UHFFFAOYSA-N	291.310	4.134	0	40	CIAB	
CNCc1ccccc1OCc1ccc(Cl)cc1Cl	5910046	VIACNFIIAZSFCN-UHFFFAOYSA-N	296.197	4.292	0	40	CIAB	
Clc1cccc(OCc2cn3cc(Cl)ccc3n2)c1	9376072	IEXBEIBNVUXISY-UHFFFAOYSA-N	293.153	4.220	0	40	CIAB	
CC(C)c1ccc(CCC(=O)NC2CCCCC2)cc1	10357643	RSMQFGGZQGYECX-UHFFFAOYSA-N	273.420	4.192	0	40	CIAB	
CC(=O)c1sc(Nc2cc(C)cc(C)c2)nc1C	13137540	WUSUZTYYVQPQBO-UHFFFAOYSA-N	260.362	4.015	0	40	CIAB	
Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(C(C)C)cc1	13169651	CCLATQGDBVUXKC-UHFFFAOYSA-N	297.354	4.069	0	40	CIAB	
Cc1cc(Oc2ccc(N)cc2F)ccc1Cl	14630701	TYPPOKPBQSDVCY-UHFFFAOYSA-N	251.688	4.162	0	40	CIAB	
O=C(Nc1cccc2ccccc12)c1ccsc1	15602221	UGGUJTSVCCSYPR-UHFFFAOYSA-N	253.326	4.154	0	40	CIAB	
O=C(Nc1ccc(SC2CCCC2)cc1)c1ccccn1	30183821	AFYARRZFRUWXMZ-UHFFFAOYSA-N	298.411	4.369	0	40	CIAB	
O=C(c1ccc(Oc2ccccc2)cc1)c1ccco1	35097929	SFIGJNJMRJHAEC-UHFFFAOYSA-N	264.280	4.303	0	40	CIAB	
NCc1ccc(Oc2cc(Cl)cc(Cl)c2)cc1	36814552	GISJYMYFSFTSAZ-UHFFFAOYSA-N	268.143	4.244	0	40	CIAB	
O=C(O)CC1(CC(=O)c2ccc(Cl)cc2)CCCCC1	37364726	KHZPLAWIYZCYOS-UHFFFAOYSA-N	294.778	4.338	0	40	CIAB	
C[C@H](NC(=O)CCc1ccsc1)c1ccc(Cl)s1	40074621	LDHGSCZKKPEKDM-VIFPVBQESA-N	299.848	4.273	0	40	CIAB	
O=C(c1ccc(OC(F)F)cc1)C1CCCCC1	41324202	RJNDXPMSSZPANM-UHFFFAOYSA-N	254.276	4.051	0	40	CIAB	
Fc1cccc(COc2ccc(Br)cc2F)c1	60386501	HKYPUDOQJJTDLI-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
Cc1cccnc1[C@@H]1CCCCN1Cc1ccccc1	72211157	UFBXYVJMTVIDNN-KRWDZBQOSA-N	266.388	4.117	0	40	CIAB	
CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc2ncccc2c1	72221784	HQWGWYHSUOHGAD-MRXNPFEDSA-N	298.386	4.307	0	40	CIAB	
CN1c2ccccc2C(C)(C)[C@@H]1/C=C/Nc1ccccc1	100923285	CGSKZZBCYCZXLN-JKGDOXCYSA-N	278.399	4.408	0	40	CIAB	
Cc1noc(C)c1[C@@H](C)Nc1ccnc2c(F)cccc12	195578600	VYLJGNZBXRMNHP-SECBINFHSA-N	285.322	4.152	0	40	CIAB	
CCNc1ccc2oc(-c3cccc(F)c3)nc2c1	226283505	YQLXAMICHBOPHD-UHFFFAOYSA-N	256.280	4.066	0	40	CIAB	
Cc1ccc2nc(Cc3c(F)cccc3F)oc2c1	228955555	GWCSDJYGPVYVQG-UHFFFAOYSA-N	259.255	4.005	0	40	CIAB	
COc1cc(C(Cl)=C(Cl)Cl)cc(OC)c1OC	162799	GIFCGZFRCYDMNG-UHFFFAOYSA-N	297.565	4.055	0	40	CIAB	
Oc1ccc(CSc2ccccc2)c2cccnc12	284624	UINKKCFSZHIWED-UHFFFAOYSA-N	267.353	4.233	0	40	CIAB	
C[C@@H]1c2ccccc2C[C@H](CCN(C)C)c2ccccc21	1579674	LYMOVRPSPQDFNQ-WBVHZDCISA-N	279.427	4.430	0	40	CIAB	
CC(C)(C)OC(=O)NC1CCC(C(C)(C)C)CC1	1614471	PDIJCYYZMPOVRD-UHFFFAOYSA-N	255.402	4.116	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)ccc1O	1665922	MGVVAWGHSGVJAU-UHFFFAOYSA-N	297.141	4.343	0	40	CIAB	
O=C(CCN1CCCCC1)c1cc(Cl)ccc1Cl	1737477	NDPGXEAWOPCODQ-UHFFFAOYSA-N	286.202	4.052	0	40	CIAB	
C(=C/c1ccccc1)\CSc1nc2ccccc2[nH]1	1794192	SXTXIERABXQNQW-RMKNXTFCSA-N	266.369	4.368	0	40	CIAB	
CCCCCC[C@H](OC(C)=O)P(=O)(OCC)OCC	2036228	CAKNEATXKDPGPN-CYBMUJFWSA-N	294.328	4.112	0	40	CIAB	
O=C(Nc1ccc(F)c(F)c1F)c1cccc(Cl)c1	2663299	VMOUCCQVKBSPOY-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
Cc1ccc(C(=O)Nc2nc3cc(C)cc(C)c3s2)cc1	4330761	ZYNHURCSROTWAI-UHFFFAOYSA-N	296.395	4.474	0	40	CIAB	
Cc1ccccc1C(=O)Nc1ccc2c3c(cccc13)CC2	4699611	VEFVSFBNWZVSHD-UHFFFAOYSA-N	287.362	4.499	0	40	CIAB	
O=C(Nc1ccc(F)cc1)C1(c2ccc(Cl)cc2)CC1	5558714	JLPDTZHNTQMKMC-UHFFFAOYSA-N	289.737	4.149	0	40	CIAB	
Cc1cccc(NC(=O)c2cc3c(s2)CCC3)c1C	6998017	ZGDMGTWVGJTKDE-UHFFFAOYSA-N	271.385	4.106	0	40	CIAB	
CCCCNCc1ccc(OCc2cccs2)cc1	7261702	BZSVZWHHLJGZAK-UHFFFAOYSA-N	275.417	4.217	0	40	CIAB	
CC(C)c1ccc(NC(=O)[C@@H](C)N2CCCCCC2)cc1	7378163	DGJKOOLKZZINRV-OAHLLOKOSA-N	288.435	4.013	0	40	CIAB	
COc1ccc2oc(C(=O)Nc3ccc(C)cc3C)cc2c1	8369697	YYPANJHLSABUID-UHFFFAOYSA-N	295.338	4.311	0	40	CIAB	
Cc1ccccc1/C=C/C(=O)N1CCC[C@H]1c1ccccc1	9957001	DNKHRYCLPAVAFZ-KQDNUWKFSA-N	291.394	4.372	0	40	CIAB	
CCOc1ccc(CNCc2ccc(F)cc2)cc1Cl	10475213	QNQRSBKDSDLBSC-UHFFFAOYSA-N	293.769	4.168	0	40	CIAB	
CCOc1ccc(NC(=O)c2ccc(OCC)c(C)c2)cc1	13582333	LSNGKBNRNYCOKC-UHFFFAOYSA-N	299.370	4.045	0	40	CIAB	
C[C@H]1c2ccsc2CCN1C(=O)Nc1ccc(F)cc1	14136461	CYXHPRFPVYALNW-JTQLQIEISA-N	290.363	4.038	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(Cl)cc1F)c1ccc(F)cc1	14259701	DFUKRCBRWOEJNQ-SECBINFHSA-N	295.716	4.109	0	40	CIAB	
Cc1cc(C)cc(OCc2nc3cc(Cl)ccc3[nH]2)c1	16903960	ZBGCRHBFOVGEFG-UHFFFAOYSA-N	286.762	4.412	0	40	CIAB	
CCOC(=O)c1cc2c(C(F)(F)F)cccc2s1	40448022	ORQOUGLBASAKIZ-UHFFFAOYSA-N	274.263	4.097	0	40	CIAB	
CCNc1nc(Nc2ccccc2C)nc2ccccc12	41147304	MKLDJJXLIXUBSB-UHFFFAOYSA-N	278.359	4.114	0	40	CIAB	
Cc1cc(N)cc(C)c1NC(=O)c1cccc2ccccc12	45889094	MKBWDSXLBJICCX-UHFFFAOYSA-N	290.366	4.291	0	40	CIAB	
Cc1ccccc1SCC(=O)NC1(C)CCC(C)CC1	58431391	QVVDCBPWQBAASF-UHFFFAOYSA-N	291.460	4.172	0	40	CIAB	
O=[N+]([O-])/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1	59219862	OQSQPZBZMUAMHH-MDZDMXLPSA-N	289.718	4.166	0	40	CIAB	
CCc1cccc2c(Oc3cccc(N)c3)ccnc12	64875332	BJNKLWBGPFQQDH-UHFFFAOYSA-N	264.328	4.172	0	40	CIAB	
Cc1noc(C)c1NC(=O)N1CCCCC[C@@H]1CC(C)C	71921145	IHUPHUNIADDZAL-CQSZACIVSA-N	293.411	4.114	0	40	CIAB	
CC(C)N1CCC[C@@H]1c1cccnc1N1CCCCCC1	72216701	FSLPYNUPTDYUGR-QGZVFWFLSA-N	287.451	4.007	0	40	CIAB	
CCSc1ccc([C@@H]2CCCCN2C(C)C)cn1	72217141	AAEGRUHPTFIWNR-AWEZNQCLSA-N	264.438	4.129	0	40	CIAB	
Cc1ccc2c(c1)N[C@@H](c1ccc(Cl)cc1)CO2	96531280	LHJOIPXLCNWZCP-CQSZACIVSA-N	259.736	4.194	0	40	CIAB	
Fc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1ccccc1)N2	100837178	AECRXVHTIRYSNF-XOKHGSTOSA-N	269.319	4.070	0	40	CIAB	
FC(F)(F)c1ccc(C(F)(F)F)c2[nH]ccc12	199559556	RNFIGIOSVJQXOR-UHFFFAOYSA-N	253.145	4.206	0	40	CIAB	
CCCNCc1cc(C)n(Cc2ccccc2Cl)c1C	223663993	PYUVDHKFQQIAQR-UHFFFAOYSA-N	290.838	4.306	0	40	CIAB	
CC[C@H](C)Oc1ccc2c(c1)c(CNC)c(C)n2C(C)C	223760826	WLEIQOBCVDNFLT-ZDUSSCGKSA-N	288.435	4.427	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=S)Nc2cccc(C)n2)c1	225538697	DYHFHDIHXSTHPB-CQSZACIVSA-N	299.443	4.054	0	40	CIAB	
Cc1cc(C)c(C(=O)Nc2c(F)cccc2F)cc1C	225644344	XMUBHVCKPRISOK-UHFFFAOYSA-N	275.298	4.142	0	40	CIAB	
Cc1c(C(=O)COc2ccccc2)cccc1C(F)(F)F	575242805	IOTUBOZNARUANV-UHFFFAOYSA-N	294.272	4.276	0	40	CIAB	
CC(=O)Oc1ccc2occ(-c3ccccc3)c2c1	286995	YNPAHKFJBRSSCK-UHFFFAOYSA-N	252.269	4.025	0	40	CIAB	
CCCn1c(COc2ccccc2)nc2ccccc21	509355	CKPRUKDIMJMZQD-UHFFFAOYSA-N	266.344	4.025	0	40	CIAB	
C[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3CN12	517157	NYVOMCNJIDSPNP-CWTRNNRKSA-N	274.367	4.018	0	40	CIAB	biogenic
Cc1cc(Nc2ccccc2)nc(NCc2ccccc2)n1	524282	JBMDCMXLJQREND-UHFFFAOYSA-N	290.370	4.141	0	40	CIAB	
Cc1ccc(C(=O)c2cccc(CN3CCCC3)c2)cc1C	2515070	MCULUOONUTZSBM-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
Cc1ccc(C)c(CCC(=O)c2ccccc2C)c1	2517524	XNQZTCNUMLJQEZ-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Cc1cccc(C)c1CCC(=O)c1cccc(F)c1	2517594	GEQSBQVMSNLMEB-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
CCCCCC[C@@H](CCCCc1ccccc1)C(N)=O	3033140	DZTVRQSTQNHOCN-KRWDZBQOSA-N	275.436	4.471	0	40	CIAB	
CC(=O)N1c2ccccc2C(C)(C)[C@@H]2CC[C@H](C)C[C@H]21	4024599	BNLNIDMXFUKQJC-XGWLTEMNSA-N	271.404	4.136	0	40	CIAB	biogenic
CC(=O)c1cn(CCCOc2ccccc2)c2ccccc12	4450627	YRDKLCGHJBJQAZ-UHFFFAOYSA-N	293.366	4.313	0	40	CIAB	
CC(C)(C)NC(=O)/C(=C/c1ccccc1)c1ccccc1	4714831	PXGAJOYBKWHWKW-SAPNQHFASA-N	279.383	4.142	0	40	CIAB	
CCCNCc1ccc(OCc2ccc(Cl)cc2)cc1	6430937	QSLIFPIEOIOPRN-UHFFFAOYSA-N	289.806	4.419	0	40	CIAB	
Cc1cc(Cl)cc(C)c1NC(=O)c1ccccc1	6922092	NQNTWUUIRJTUFX-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
CC1CCC(NC(=O)c2cc(Cl)ccc2Cl)CC1	7990211	MCCGPTQGZSDSEU-UHFFFAOYSA-N	286.202	4.302	0	40	CIAB	
O=C(CCc1ccccc1F)Nc1cccc(Cl)c1	8267758	DJRUAIVSENRODN-UHFFFAOYSA-N	277.726	4.050	0	40	CIAB	
O=C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1	8289228	KRMOVMMOZQMFCN-UHFFFAOYSA-N	283.224	4.097	0	40	CIAB	
CC(=O)N1CCO[C@@]1(C)[C@H]1CC=C(CCC=C(C)C)CC1	12296179	JPZZOYNSEBWLKQ-ROUUACIJSA-N	291.435	4.054	0	40	CIAB	biogenic
Cc1ccc(-c2nc3scc(-c4ccccc4)n3n2)cc1	19927798	JDRRESLPGDUKFU-UHFFFAOYSA-N	291.379	4.433	0	40	CIAB	
CCOc1ccc(NCc2cc(Cl)ccc2OC)cc1	35180025	OMWZLJNRJQDNCQ-UHFFFAOYSA-N	291.778	4.359	0	40	CIAB	
O=C(c1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12	37361484	QTJMPFLZXMFOKG-UHFFFAOYSA-N	289.256	4.418	0	40	CIAB	
O=C(Cc1cccs1)c1cc(Cl)ccc1Cl	38126015	ODEIJMKNQHTCBC-UHFFFAOYSA-N	271.168	4.480	0	40	CIAB	
CCOC(=O)c1cc(-c2ccccc2)c2ccccc2c1O	38337772	YDDIYZSWRJWUCS-UHFFFAOYSA-N	292.334	4.389	0	40	CIAB	
CC[C@@H](C)n1c([C@@H](N)CC(C)C)nc2ccccc21	40163865	RHKKHYGEYNKWKP-OLZOCXBDSA-N	259.397	4.053	0	40	CIAB	
CCCCCc1ccc(C(=O)c2ncccc2C)cc1	45028681	KXKQIVOSQOEXLZ-UHFFFAOYSA-N	267.372	4.354	0	40	CIAB	
Cc1nc(Cl)c(-c2ccc(Cl)cc2)c(Cl)n1	86364999	VFIRWLYURJFIIX-UHFFFAOYSA-N	273.550	4.412	0	40	CIAB	
C[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(F)c1	89762599	YZVOKFXROIBJSM-GFCCVEGCSA-N	294.329	4.116	0	40	CIAB	
COc1cc(C=O)c(Cl)cc1OCc1cccc(C)c1	95094967	INLOYFHFIOQPRG-UHFFFAOYSA-N	290.746	4.049	0	40	CIAB	
COc1cc(Cl)c(C)cc1NCCc1csc(C)n1	95996938	DWVKFDQDNGGSTH-UHFFFAOYSA-N	296.823	4.077	0	40	CIAB	
CCOC(=O)c1ccc(-c2ccc(F)cc2)nc1C(F)F	96529299	SSXFBQULUGEONC-UHFFFAOYSA-N	295.260	4.002	0	40	CIAB	
Clc1ccc([C@@H](NCCc2cscn2)C2CC2)cc1	104447532	JLJAQENCXWWUJP-HNNXBMFYSA-N	292.835	4.080	0	40	CIAB	
CC[C@@H](NC(=O)c1ccccc1)c1ccc2c(c1)CCCC2	223011689	SNTQCNWXJQOVLB-LJQANCHMSA-N	293.410	4.447	0	40	CIAB	
COc1cc(C=O)cc2c1N(C(C)C)C(C)(C)C[C@@H]2C	223181594	DHCMDVPCKYTAHE-LBPRGKRZSA-N	275.392	4.008	0	40	CIAB	
CCCCOc1ccc(NC(=O)[C@@](C)(CCC)OC)cc1	225610086	MQVXPHOTKGSVJR-QGZVFWFLSA-N	293.407	4.009	0	40	CIAB	
CCCCOc1ccc(NC(=O)[C@](C)(CCC)OC)cc1	225610103	MQVXPHOTKGSVJR-KRWDZBQOSA-N	293.407	4.009	0	40	CIAB	
CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OCC)cc1	225621565	KRPBUPKJMNEJTG-QGZVFWFLSA-N	293.407	4.009	0	40	CIAB	
c1ccc2sc(CN3CCC[C@@H]3c3ccncn3)cc2c1	257223990	DZVKRRSBDWMKOX-MRXNPFEDSA-N	295.411	4.028	0	40	CIAB	
CC(C)Oc1cccc(C(=O)C(Cl)(Cl)Cl)c1	394634836	QRGQHBHDPGYOKS-UHFFFAOYSA-N	281.566	4.027	0	40	CIAB	
CCc1ccc(C(=S)NCc2ccc(Cl)cc2)cc1	408574814	MVRIIWRIEJSZAU-UHFFFAOYSA-N	289.831	4.368	0	40	CIAB	
Cc1nc2cc(NC(=O)N(C)c3ccccc3)ccc2s1	408981109	ZHVIWNIMSLRVAW-UHFFFAOYSA-N	297.383	4.273	0	40	CIAB	
O=C1C[C@@H](c2ccccc2Cl)c2cc3c(cc2N1)CCC3	107478	HJXARMHPBVUDIT-AWEZNQCLSA-N	297.785	4.303	0	40	CIAB	
CCC[C@H]1O[C@@H]([C@@H](C)c2ccccc2)OC[C@@H]1CC	1672068	PKYYLNUQKLHLNE-DIECFANBSA-N	262.393	4.358	0	40	CIAB	
OCc1ccc(-c2ccc(Cl)c(Cl)c2)cc1	2386693	JMCWXVYUUPIKIM-UHFFFAOYSA-N	253.128	4.153	0	40	CIAB	
Cc1cc2ncn(CCCOc3ccccc3)c2cc1C	2666086	UEZPDRGVNCLUNZ-UHFFFAOYSA-N	280.371	4.122	0	40	CIAB	
O[C@]12OC3=C(CCCC3)C[C@H]1CCCCN2c1ccccc1	4023998	JPFRCXJLWIEGIT-APWZRJJASA-N	299.414	4.188	0	40	CIAB	biogenic
O=C(Nc1ccc(F)c(F)c1)Nc1c[nH]c2ccccc12	5299965	FYBAJLUZVLZIPJ-UHFFFAOYSA-N	287.269	4.090	0	40	CIAB	
O=C(O)CCCCCCCCCC[C@H]1CCCCN1	5425907	UDEUQFZBHGYEGK-HNNXBMFYSA-N	269.429	4.114	0	40	CIAB	
O=C(O)c1c(OCc2ccc(F)cc2)ccc2ccccc12	6000169	CABBNUAXLUKTPT-UHFFFAOYSA-N	296.297	4.256	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1F)c1cc2ccccc2[nH]1	8075633	ZMAKRRTUWXDCJE-UHFFFAOYSA-N	288.709	4.213	0	40	CIAB	
Cc1cccc(N[C@H](C)c2nnc(-c3ccccc3)o2)c1	9603033	PSDLRVQVPGYNNG-CYBMUJFWSA-N	279.343	4.218	0	40	CIAB	
CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(C)c(C)c1	14013232	CJTNDXGTLJJMGK-GOSISDBHSA-N	297.398	4.408	0	40	CIAB	
CC(C)[C@@H](NC(=O)Nc1ccccc1)c1ccc(F)cc1	14188246	ITQVHPMSZZDDIQ-MRXNPFEDSA-N	286.350	4.345	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(F)cc2)c(F)c1	16181611	GHBUSOSOBPDSMO-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
C[C@H](CNC(=O)Nc1cccc(Cl)c1)c1ccccc1	18180617	VJVDAZFUZBQEAF-GFCCVEGCSA-N	288.778	4.265	0	40	CIAB	
COc1ccc(F)cc1-c1csc(-c2ccco2)n1	25044882	IMKBHLMPGCPADE-UHFFFAOYSA-N	275.304	4.218	0	40	CIAB	
O=C(COc1ccc(Cl)c2cccnc12)c1ccccc1	27756818	LJFUGUVSVMVDEF-UHFFFAOYSA-N	297.741	4.150	0	40	CIAB	
C[C@H]1c2cccn2CCN1C(=O)c1ccc(C(C)(C)C)cc1	29378871	OOFREMUQNGODNW-AWEZNQCLSA-N	296.414	4.003	0	40	CIAB	
Cc1cc2cc(NC(=O)c3ccc(C)s3)ccc2[nH]1	36394498	YLPPFCCIKSRISJ-UHFFFAOYSA-N	270.357	4.099	0	40	CIAB	
CCCCNc1nc(-c2ccc(F)cc2)cc(C(F)F)n1	36613248	LAOOHUWJKBKFJP-UHFFFAOYSA-N	295.308	4.432	0	40	CIAB	
Cc1nc(-c2ccc(C(=O)Nc3ccccc3)cc2)cs1	64677396	UBHPVSKZFFGIPJ-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
Cc1ccnc([C@@H]2CCCCN2Cc2ccccc2)c1	72211211	WXJYBHIVMVBIPS-SFHVURJKSA-N	266.388	4.117	0	40	CIAB	
CCn1cc(CNc2ccccc2CCC(F)(F)F)cn1	89306071	WVSPYOUFHIVXHE-UHFFFAOYSA-N	297.324	4.010	0	40	CIAB	
CCc1ccc(/C=C/C(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1	104521180	ACRRDIXUKNFNQM-ARBRPIFLSA-N	297.442	4.203	0	40	CIAB	
CC[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@H](C)CC	216269032	IPSJOOMZKLNYSW-MFKMUULPSA-N	285.840	4.125	0	40	CIAB	
CC[C@@H](NC(=O)Cc1ccc(F)cc1)c1ccc(C)c(C)c1	225884216	NPZRFJKQLKVNHN-GOSISDBHSA-N	299.389	4.253	0	40	CIAB	
CCC[C@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21	278084	BGQSGRPWZNOGTQ-WMLDXEAASA-N	298.411	4.418	0	40	CIAB	
Cc1ccc2[nH]c3c(NCc4ccccc4)ncnc3c2c1	492722	NPCOYKVVVYVYFN-UHFFFAOYSA-N	288.354	4.032	0	40	CIAB	
C1=C2[C@@H]3CCCC[C@@H]3O[C@H](CN3CCCCC3)[C@H]2CCC1	2144806	ZLGSKKXUVINAIN-CADBVGFASA-N	289.463	4.156	0	40	CIAB	biogenic
C[C@H](Cc1ccccc1)NCC12CC3CC(CC(C3)C1)C2	5751596	ISOADSNHMUZLGZ-AYAHVVACSA-N	283.459	4.424	0	40	CIAB	
O=C(Nc1ccc(F)c(Cl)c1)c1c(F)cccc1F	6378370	WWCNGAMKAVVLOU-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
Cc1cc(C)c(-c2nc3cc(Cl)ccc3c(=O)o2)c(C)c1	6787023	VKSUTXDFXCPDDD-UHFFFAOYSA-N	299.757	4.434	0	40	CIAB	
O=C(Cc1cccc(F)c1)Nc1cccc(C(F)(F)F)c1	7654469	LPXYVCRKWRSPAJ-UHFFFAOYSA-N	297.251	4.026	0	40	CIAB	
C[C@H](NC(=O)c1c(F)cccc1Cl)c1ccccc1F	12764914	RDRZSKFWQCVQQQ-VIFPVBQESA-N	295.716	4.109	0	40	CIAB	
c1cncc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)c1	13124376	WANGEGRFNQGOGU-GOSISDBHSA-N	298.349	4.071	0	40	CIAB	
CCCCC[C@@H](C)NC(=O)Nc1cccc(SC)c1	13320129	YZZLBNQUDRIQIW-GFCCVEGCSA-N	280.437	4.499	0	40	CIAB	
CCCC1CCC(c2ccc(C(=N)NO)cc2)CC1	17729183	HEASJCRVYKCKOY-UHFFFAOYSA-N	260.381	4.065	0	40	CIAB	
Cc1ccc(C(C)C)cc1OCC[C@H]1CCCCN1	20221536	PUTUMLWJOQYDCA-MRXNPFEDSA-N	261.409	4.029	0	40	CIAB	
CCC[C@@H]1CCCCN1C(=O)Nc1c(C)cccc1C	21986223	BRIYXQJQVCKKAN-OAHLLOKOSA-N	274.408	4.490	0	40	CIAB	
CCCc1nn2c(C)c(-c3ccc(C)cc3)nc2s1	28540001	MQEJKIBERWVKQQ-UHFFFAOYSA-N	271.389	4.027	0	40	CIAB	
Cc1ccccc1C(=O)N[C@@H](C)c1ccc(Cl)s1	33191600	ZMXSLSLLHJUEEN-JTQLQIEISA-N	279.792	4.201	0	40	CIAB	
Cc1ccc2c(O)cc(C(=O)OC3CCCCC3)cc2c1	34579531	IZBZZOUEOAFPDF-UHFFFAOYSA-N	284.355	4.343	0	40	CIAB	
O=C1[C@H]2CCC=C[C@@H]2C1(c1ccccc1)c1ccccc1	38337734	FDWPDVAOXHEFIV-ROUUACIJSA-N	274.363	4.138	0	40	CIAB	
CSc1ccc(C(=O)c2ccccc2Cl)cc1	38891502	IZXCWJGLUDZSPG-UHFFFAOYSA-N	262.761	4.293	0	40	CIAB	
Cc1ccc2nc(Nc3nc4ccccc4s3)oc2c1	57352501	AQLFWVGBDYJQEH-UHFFFAOYSA-N	281.340	4.490	0	40	CIAB	
CC(C)(C)c1ccccc1NC(=O)NC1CCSCC1	69817278	HYMZHHDWCUAPRY-UHFFFAOYSA-N	292.448	4.001	0	40	CIAB	
C[C@H]1[C@H](c2ccccc2)CCN1C(=O)c1ccc(Cl)cc1	75107178	QINGXOAZNAYXQU-SUMWQHHRSA-N	299.801	4.358	0	40	CIAB	
CCC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	202956594	LNEFLJVEGOVTOZ-UHFFFAOYSA-N	284.199	4.246	0	40	CIAB	
CCCCN1c2ccc(C(=O)O)cc2[C@@H](C)CC1(C)C	223777286	JOEBLUJMFNMSMX-LBPRGKRZSA-N	275.392	4.277	0	40	CIAB	
CCOc1cc(CN[C@@H](C)CC)ccc1O[C@@H](C)CC	225157582	FRPOAVSNAXPKFB-KBPBESRZSA-N	279.424	4.151	0	40	CIAB	
CCCCN[C@H](C)c1cccc(OC2CCCC2)c1	225163670	HMQVONLZXNUUJF-CQSZACIVSA-N	261.409	4.459	0	40	CIAB	
O=C(O)c1ccc(-c2cccc([C@@H]3CCCCCN3)c2)cc1	257202732	ANCORKBYNLGELL-SFHVURJKSA-N	295.382	4.257	0	40	CIAB	
Cc1cccc(CNC(=S)c2ccc(Cl)cc2)c1	408574956	NFCBVCFRJAGXKO-UHFFFAOYSA-N	275.804	4.114	0	40	CIAB	
CC[C@@H](C)C(=O)c1cccc(OC(F)(F)C(F)F)c1	575359946	BBIUCTFVOQDCFA-MRVPVSSYSA-N	278.245	4.152	0	40	CIAB	
CC[C@](O)(c1ccccc1)c1cccc(C(F)(F)F)c1	314	DVASNQYQOZHAJN-HNNXBMFYSA-N	280.289	4.351	0	40	CIAB	in-man
Cc1ccc(OC(=S)Oc2ccc(C)cc2)cc1	157119	VPUBBOLJADRUJZ-UHFFFAOYSA-N	258.342	4.046	0	40	CIAB	
CCN1C(=O)C[C@@H](c2ccccc2)Sc2ccccc21	253106	PCHQDTIWTNSAFB-INIZCTEOSA-N	283.396	4.277	0	40	CIAB	
COc1cccc(CNc2ccc(SC)cc2)c1OC	1605947	AFNXTMWWRYFDDI-UHFFFAOYSA-N	289.400	4.038	0	40	CIAB	
CCC(CC)C(=O)O[C@@H](C)COc1ccccc1Cl	2046287	QEGPIGXXTMIGHB-NSHDSACASA-N	284.783	4.087	0	40	CIAB	
CN(C(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1	3069592	TUPSHFDXCANWSX-FMIVXFBMSA-N	271.747	4.016	0	40	CIAB	
CCCO[C@@H]1CSc2sc(=S)sc2S1	3172255	XEOYIEPDHANBCN-YFKPBYRVSA-N	282.502	4.490	0	40	CIAB	
Cc1cccc(NC(=O)Cn2c(C)cc3ccccc32)c1C	6391364	RHEGRRHGTXXEQY-UHFFFAOYSA-N	292.382	4.205	0	40	CIAB	
CC(C)c1ccc(CSc2nnc(S)s2)cc1	6887916	DGQFYWWIBRLTGX-UHFFFAOYSA-N	282.459	4.243	0	40	CIAB	
Cc1ccc(CC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1	8050416	UOZLVVWEWDXCTK-ZDUSSCGKSA-N	287.790	4.068	0	40	CIAB	
O=C(Nc1ccccc1SC(F)F)c1ccccc1	8877100	DZEQZGVHKLHRFM-UHFFFAOYSA-N	279.311	4.254	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1ccc(Cl)cc1F	12856124	PQMLVWDJQBZZOS-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
Cc1c(Cl)cc2[nH]c(C(F)(F)F)nc2c1Cl	13207458	ACQKRACPTVERDI-UHFFFAOYSA-N	269.053	4.197	0	40	CIAB	
CCc1ccc(NC(=S)N2c3ccccc3C[C@H]2C)cc1	13838935	QUDWDOABCLGRRZ-CYBMUJFWSA-N	296.439	4.397	0	40	CIAB	
C[C@@H](NC1CCCC1)c1ccc(Br)cc1	19883388	JBTNLUILGWKLSH-SNVBAGLBSA-N	268.198	4.042	0	40	CIAB	
Nc1ccccc1Oc1ccc(Cl)c(Cl)c1	38001304	DEUHOKRPWSVUBJ-UHFFFAOYSA-N	254.116	4.368	0	40	CIAB	
CCc1cc2c(Sc3nc(C)cs3)ncnc2s1	43535590	NOMFDLXZKSUARA-UHFFFAOYSA-N	293.442	4.170	0	40	CIAB	
CN(Cc1nnsc1Cl)c1ccc(C(C)(C)C)cc1	59932221	NPDKLVYTKDSOOE-UHFFFAOYSA-N	295.839	4.125	0	40	CIAB	
CC(=O)N1CCCC[C@@H]1c1ccc(SC(C)(C)C)nc1	72217395	ASDIXXCMZZQSPY-CQSZACIVSA-N	292.448	4.046	0	40	CIAB	
Cc1nc(-c2ccc(Cl)c(Cl)c2)ccc1C(=O)O	82481409	KLNUVIRRCNHCNM-UHFFFAOYSA-N	282.126	4.062	0	40	CIAB	
FC(F)(Cl)Oc1ccc(Cl)cc1Br	95215725	KGVXTYLGTUWYFG-UHFFFAOYSA-N	291.906	4.270	0	40	CIAB	
Cc1ccnc(Nc2ccc(Br)cc2F)c1	199715701	KRBQEZZVUOGYBQ-UHFFFAOYSA-N	281.128	4.035	0	40	CIAB	
CCCOc1ccc2c(c1)c(CNC(C)C)c(C)n2CC	223770130	NXYINWXCSZSXIC-UHFFFAOYSA-N	288.435	4.256	0	40	CIAB	
CC[C@@H](NC(=O)c1cc(C)ccc1C)c1ccccc1	225267286	BJGOAJJKYDLBNT-QGZVFWFLSA-N	267.372	4.185	0	40	CIAB	
Cc1n[nH]c(C)c1Cc1ccc(NCCC(C)C)cc1	257197543	CHPSFDQWEUVVIL-UHFFFAOYSA-N	271.408	4.075	0	40	CIAB	
O=C(c1ccccc1F)N1[C@H]2CC[C@H]1CC(=C1CCC1)C2	1775972715	SEQOSYGUDHKBAR-GJZGRUSLSA-N	285.362	4.073	0	40	CIAB	
Fc1ccc(-c2csc3[nH]cnc(=S)c23)cc1	137372	PLUJMBLLOVCSLR-UHFFFAOYSA-N	262.334	4.160	0	40	CIAB	
CCc1ccccc1NC(=O)[C@@H](C)Oc1ccc(C)cc1C	365078	QDEVSAQZGQXHFF-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
Cc1cc(C(=O)c2ccc(C(C)(C)C)cc2)c(N)s1	415515	VNGWNBQOWPXUMN-UHFFFAOYSA-N	273.401	4.167	0	40	CIAB	
CCCCCOC(=O)CSc1nc2ccccc2s1	1771972	RNKLZQWBJDUXSR-UHFFFAOYSA-N	295.429	4.122	0	40	CIAB	
Cc1ccc(OCc2nc3ccccc3s2)cc1	4512876	IMMFQOFYUPTRTG-UHFFFAOYSA-N	255.342	4.184	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1ccc(Cl)cc1	4666253	VATULONORFTEPN-LLVKDONJSA-N	253.773	4.495	0	40	CIAB	
CCCCCNC(=O)/C=C/c1ccc(C(C)(C)C)cc1	5463661	KJQWRQIIFKUSHC-JLHYYAGUSA-N	273.420	4.304	0	40	CIAB	
Cc1ccc(-c2nnc(Cc3ccccc3)s2)cc1	5546415	VVHLQMKKXQBORC-UHFFFAOYSA-N	266.369	4.104	0	40	CIAB	
Cc1ccc(Cn2c(=S)[nH]c3ccccc32)cc1	5687737	QAPJYFJVKAGFEF-UHFFFAOYSA-N	254.358	4.056	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)c1nc2ccccc2s1	6761720	BAODUVIGLSTGOO-UHFFFAOYSA-N	290.432	4.241	0	40	CIAB	
CCCSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1	7789467	UHPXUVKFQMLANF-UHFFFAOYSA-N	298.415	4.263	0	40	CIAB	
C[C@H](SC1CCCC1)C(=O)Nc1ccc2c(c1)CCC2	12728867	BPSIHOLUWDNQLO-LBPRGKRZSA-N	289.444	4.178	0	40	CIAB	
CC[C@@H](C)NC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1	13746349	YWYMWFKSDAGSCJ-CHWSQXEVSA-N	276.424	4.143	0	40	CIAB	
CC(C)=CCc1cc(C=O)cc(CC=C(C)C)c1O	14444505	OHVUELCNFASQGY-UHFFFAOYSA-N	258.361	4.222	0	40	CIAB	biogenic
Nc1cccc(Cl)c1Oc1cccc(Cl)c1	14629257	GPFQGNXWPCPNQH-UHFFFAOYSA-N	254.116	4.368	0	40	CIAB	
Nc1ccc(-c2ccccc2C(F)(F)F)cc1F	16946082	PIBSLXPFSOQDDU-UHFFFAOYSA-N	255.214	4.094	0	40	CIAB	
Cc1cc(C)c(NC(=O)CCc2ccccc2F)c(C)c1	19161610	GXCMBRGXBQCMGA-UHFFFAOYSA-N	285.362	4.322	0	40	CIAB	
Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2	30729184	AIBFRTWVQFOKIS-DRMAHVMPSA-N	284.399	4.126	0	40	CIAB	in-vitro
Cc1ccc(Cn2c(Cl)nc3ccccc32)cc1	32501116	NVTJNBWKCVKUBZ-UHFFFAOYSA-N	256.736	4.046	0	40	CIAB	
CC(C)Oc1ccccc1NC(=O)N[C@@H](C)c1ccccc1	48193623	PNSGMUYTMGMIKU-AWEZNQCLSA-N	298.386	4.357	0	40	CIAB	
Cc1ccccc1C[S@@](=O)Cc1c(F)cccc1Cl	58293599	ZTWYRMQAEAXAGG-IBGZPJMESA-N	296.794	4.236	0	40	CIAB	
CC(=O)N1CCc2cc(N[C@H](C)c3cccc(C)c3)ccc21	79082203	QYYBLURKXMYXIF-CQSZACIVSA-N	294.398	4.077	0	40	CIAB	
CC(C)C[C@@H]1CCCCN1C(=O)Nc1cccc(F)c1	95411401	VGKHIUFNGITKOD-HNNXBMFYSA-N	278.371	4.258	0	40	CIAB	
COc1cccc(OC)c1C(=O)c1cccc2ccccc12	95917280	FUBLZRDYYFGWSY-UHFFFAOYSA-N	292.334	4.088	0	40	CIAB	
NCc1ccc(Cl)cc1Oc1ccc(F)c(Cl)c1	104415098	NOWLHDKBZHCXTD-UHFFFAOYSA-N	286.133	4.384	0	40	CIAB	
Cc1ccc([C@H](C)N[C@@H](C)c2ncc(C(C)(C)C)o2)o1	182585020	AOSMZAOBJFYQJY-RYUDHWBXSA-N	276.380	4.285	0	40	CIAB	
O=C(O)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1	224957457	AYYPSXPNZWFDFP-UHFFFAOYSA-N	299.713	4.360	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)c1ccc(OC)c(N)c1	226265232	NWWDCDKNZVVFCA-LBPRGKRZSA-N	298.386	4.043	0	40	CIAB	
CCn1nc(C)c2nc(C(C)C)nc(Nc3ccccc3)c21	226688465	FGHOZNBYVMCWDH-UHFFFAOYSA-N	295.390	4.022	0	40	CIAB	
CC(C)(C)SC[C@H]1CCCCN1C(=O)[C@@H]1CC=CCC1	390830958	OPOBYQMGRYHRRT-HUUCEWRRSA-N	295.492	4.256	0	40	CIAB	
CCc1ccc(C(=S)NCc2cccc(C)c2)cc1	408576756	QYHAZHOEZYCBAJ-UHFFFAOYSA-N	269.413	4.023	0	40	CIAB	
OCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1F	514286154	AXRVAEXRMGAEPK-UHFFFAOYSA-N	270.225	4.004	0	40	CIAB	
CSc1ccc2[nH]c(C(F)F)c(C(C)C)c(=O)c2c1	685938099	JPJOPKQRXAFCBO-UHFFFAOYSA-N	283.343	4.311	0	40	CIAB	
Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(=C2CCC2)C3)cc1F	1775972678	QTTVGIQFICDNNE-IRXDYDNUSA-N	299.389	4.382	0	40	CIAB	
CC/C(=C/c1sc2ccccc2[n+]1CC)SC	343714	NKLXRUAYONFDTF-KHPPLWFESA-N	264.439	4.323	0	40	CIAB	
COc1ccc(C)cc1C1=Nc2ccccc2C1(C)C	349576	RWCDZKHBJGXNQH-UHFFFAOYSA-N	265.356	4.416	0	40	CIAB	
CCN(CC)c1ccc(NC(=O)c2ccc(C)c(C)c2)cc1	362462	VVPPFIXHTZCCLX-UHFFFAOYSA-N	296.414	4.402	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@H](C)Oc2ccccc2C)c1	364747	ORTWZCGHWTWZJM-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
CC(C)c1ccc(-c2csc(Nc3ncccn3)n2)cc1	784477	XWVXDUXAXCFYJP-UHFFFAOYSA-N	296.399	4.467	0	40	CIAB	
Cc1cc(Nc2ccc(F)cc2)n2c(n1)nc1ccccc12	1368964	BVBQIBNJEHHCQI-UHFFFAOYSA-N	292.317	4.074	0	40	CIAB	
Cc1cc2ccccc2c[n+]1CCCc1ccccc1	1667634	IHGUPJLZGOMRGE-UHFFFAOYSA-N	262.376	4.069	0	40	CIAB	
Cc1cccc(C(=O)CCc2cccc(C)c2C)c1	2517421	UCJDXYSVHDLTLK-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Fc1ccc2c(Cl)nc(-c3ccccc3F)nc2c1	2527428	CJPLLRMAKFFEHE-UHFFFAOYSA-N	276.673	4.228	0	40	CIAB	
CCCCCCOc1ccccc1Br	5297673	PAEVDESICZHIJU-UHFFFAOYSA-N	257.171	4.408	0	40	CIAB	in-vitro
CN(C(=O)Nc1ccccc1)[C@@H]1CCCc2ccccc21	7989318	YDLFYKWVVWCKKW-QGZVFWFLSA-N	280.371	4.228	0	40	CIAB	
CCc1noc(C)c1C(=O)Nc1c(C)cc(C)cc1Cl	9479124	QONIKZQRQOVXBX-UHFFFAOYSA-N	292.766	4.068	0	40	CIAB	
COCc1cccc(C(=O)Nc2ccccc2C(C)C)c1	32738579	ZQUHDKPBLJQGNQ-UHFFFAOYSA-N	283.371	4.209	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(-c3ccccc3)no2)c(F)c1	33148531	MCTYWYZUMHEGPH-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
Cc1csc(SCCCC(=O)c2cccs2)n1	35184840	UEOABXYKYORLRN-UHFFFAOYSA-N	283.443	4.268	0	40	CIAB	
CCCOc1cccc(-c2nc(-c3ccc(F)cc3)no2)c1	35672128	NWHYPAQVKJATLZ-UHFFFAOYSA-N	298.317	4.332	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1cc(Cl)ccc1F	36941676	PHQRWODPHBHUBU-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
Cc1ccc(CCC(=O)c2ccc(F)c(F)c2)cc1	43212077	NRRBCSYCYHYSCL-UHFFFAOYSA-N	260.283	4.089	0	40	CIAB	
Cc1csc(SCc2ncc(C(C)(C)C)o2)n1	45939964	NUBCASZAWVISCX-UHFFFAOYSA-N	268.407	4.029	0	40	CIAB	
CCOc1ccc([C@@H]2NN=C(c3ccc(C)cc3)S2)cc1	59431955	SKTKWAMIHZGVDK-QGZVFWFLSA-N	298.411	4.091	0	40	CIAB	
Cc1ccc(SC2CCCC2)c(C(=O)N2CCCC2)c1	95990181	QQUPVXQBPQAJPO-UHFFFAOYSA-N	289.444	4.266	0	40	CIAB	
COc1c(Cl)cc(Br)cc1C(F)(F)F	209811344	UDTMGKANNIRNIY-UHFFFAOYSA-N	289.478	4.130	0	40	CIAB	
CCn1c(C)c(C=O)c2cc(OCc3ccccc3)ccc21	217773919	JNJBLUPOIVYNQL-UHFFFAOYSA-N	293.366	4.361	0	40	CIAB	
Oc1ccc(-n2cccc2)cc1-c1nc2ccccc2s1	226281700	OXCPPNOIJDNUTG-UHFFFAOYSA-N	292.363	4.460	0	40	CIAB	
CC(C)[C@H]1CC(=O)c2ccccc2N1C(=O)OC(C)(C)C	238188062	UBJBGPBYVZAHBJ-CQSZACIVSA-N	289.375	4.039	0	40	CIAB	
Cc1cc(C)c(C)c(C(=O)Cc2cccs2)c1C	575359008	NTBRINKYBIQHQV-UHFFFAOYSA-N	258.386	4.407	0	40	CIAB	
Cc1ccc(OCCn2cc(C=O)c3ccccc32)cc1C	555442	DVWQSCLLEXMJBR-UHFFFAOYSA-N	293.366	4.150	0	40	CIAB	
Cc1cc(C)cc(CCC(=O)c2ccc(F)cc2)c1	2517699	CHHZVXGEJSLNQN-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
CCOc1ncccc1C(=O)Nc1ccc([C@H](C)CC)cc1	2636239	ARGGUFLPNDFHFS-CYBMUJFWSA-N	298.386	4.246	0	40	CIAB	
CCOc1ncccc1C(=O)Nc1ccc([C@@H](C)CC)cc1	2636240	ARGGUFLPNDFHFS-ZDUSSCGKSA-N	298.386	4.246	0	40	CIAB	
OCc1ccc2c(c1)[C@H]1c3cccc(c3)[C@@H]2c2ccccc21	4557421	RGPOXQLCCVHPIJ-RTWAWAEBSA-N	284.358	4.166	0	40	CIAB	
Cc1c(C(=O)Nc2cccnc2Cl)oc2ccccc12	5446779	VFCAYNGBDHABTK-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
Cc1sc(NC(=O)C2CCCC2)nc1-c1ccccc1	5533246	LTZYEXMMHPYKHZ-UHFFFAOYSA-N	286.400	4.247	0	40	CIAB	
Cc1cccc(C(=O)Nc2cc(C)c(O)cc2C(C)C)c1	5754992	KZHCLHMTNWAUDY-UHFFFAOYSA-N	283.371	4.385	0	40	CIAB	
CCC[C@H](Nc1ccc(Oc2ccc(C)cc2)cc1)C(=O)O	8702808	AICOBZGVAHFOFV-KRWDZBQOSA-N	299.370	4.453	0	40	CIAB	
CCCCOc1ccccc1C(=O)Nc1cc(N)ccc1C	19736111	QGMZBHMTCBOGFR-UHFFFAOYSA-N	298.386	4.008	0	40	CIAB	
Cc1ccc([C@@H](C)N[C@H](C)CCc2ccco2)cc1	21797755	SOZJHSAGRRZPDQ-HUUCEWRRSA-N	257.377	4.260	0	40	CIAB	
Cc1cc(Cl)ccc1Oc1ncnc2ccccc12	21965574	WKVKOTZJAVBADV-UHFFFAOYSA-N	270.719	4.384	0	40	CIAB	
CC(C)(C)SCC(=O)Nc1cc(Cl)cc(Cl)c1	22920705	LUFGGMWMXPNYHT-UHFFFAOYSA-N	292.231	4.464	0	40	CIAB	
Oc1ccccc1/C=C/c1[o+]ccc2c1CCCC2	25666319	IVROPHVIKAMADU-MDZDMXLPSA-O	253.321	4.316	0	40	CIAB	
CCCOc1ccc(C(=O)N[C@@H](CC)c2ccccc2)cc1	36562794	XUAGCQKWIWGNRV-SFHVURJKSA-N	297.398	4.357	0	40	CIAB	
O=C(O)CCCC(=O)c1cc(Cl)c(Cl)c(Cl)c1	43214187	HYGJITUESKAFIP-UHFFFAOYSA-N	295.549	4.084	0	40	CIAB	
CSc1ccc(CNc2ncnc3cccc(F)c23)cc1	57148198	WRTLYKPJOFRVPF-UHFFFAOYSA-N	299.374	4.103	0	40	CIAB	
Cc1nc2cc(-c3ccc4oc(C)nc4c3)ccc2o1	60256689	VPGKDPWJOPRKKN-UHFFFAOYSA-N	264.284	4.253	0	40	CIAB	
Cc1cc(Br)ccc1OC1CCCCC1	71136822	AOKLNTRKXGFQSQ-UHFFFAOYSA-N	269.182	4.469	0	40	CIAB	
O=Cc1c(-c2cc(Cl)ccc2Cl)noc1Cl	71976782	BWDCRXLRIQRUNN-UHFFFAOYSA-N	276.506	4.114	0	40	CIAB	
CCCCN1CCCC[C@H]1c1ccc(SC)nc1	72216906	NWGQQNIKQCZQPC-AWEZNQCLSA-N	264.438	4.131	0	40	CIAB	
Cc1cc(CNC(=O)OC(C)(C)C)cc(C)c1OC(C)C	95095330	LTMANHQHFPLSAG-UHFFFAOYSA-N	293.407	4.115	0	40	CIAB	
Cl/C(=C/c1ccc(Cl)cc1)c1ccccn1	96924430	SBNGXCBCXAITOS-FMIVXFBMSA-N	250.128	4.472	0	40	CIAB	
CCCC(=O)c1cccc(OCc2ccccc2)c1	134181204	JIQQUDCFYYPOCB-UHFFFAOYSA-N	254.329	4.248	0	40	CIAB	
CCOC(=O)c1ccc(Nc2ccc(C(C)C)cc2)c(N)c1	225420757	JHIVYJXPSWJIRA-UHFFFAOYSA-N	298.386	4.313	0	40	CIAB	
CCC1CCC(NC(=O)Nc2ccc(SC)cc2)CC1	509752864	VWJAQZQLRWTHNV-UHFFFAOYSA-N	292.448	4.499	0	40	CIAB	
CC[C@H](C(=O)c1cc(F)c(F)c(OC)c1)c1ccccc1	575358131	KPQJGWWONIJUSV-ZDUSSCGKSA-N	290.309	4.350	0	40	CIAB	
CC(C)Sc1ccccc1Nc1ncc(Cl)c(O)n1	1772715215	ZACXTTDBTPOUFU-UHFFFAOYSA-N	295.795	4.080	0	40	CIAB	
CCc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1	213488	RMTDFSOOWMBMEC-OQLLNIDSSA-N	283.758	4.395	0	40	CIAB	
COc1ccc(COCc2ccc(Cl)cc2)cc1	1621147	NOSGJHOJDPNQRK-UHFFFAOYSA-N	262.736	4.065	0	40	CIAB	
COc1ccc(-c2nc(Cl)c3cc(F)ccc3n2)cc1	2527411	LICKURMOFWYMQR-UHFFFAOYSA-N	288.709	4.098	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1	3514966	UJITWFTVCQNJIC-GFCCVEGCSA-N	289.762	4.054	0	40	CIAB	
Cc1ccc(C(=O)c2cccc(Br)c2)cc1F	4241761	VMKSIYMVARWSHD-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
C[C@H](C(=O)C12CC3CC(CC(C3)C1)C2)[C@H](O)c1ccccc1	5812732	UTMGSMUZUXLPQE-VIHWIYBNSA-N	298.426	4.142	0	40	CIAB	
Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)c1	6922372	VQNRLQAKBMRSTO-UHFFFAOYSA-N	283.415	4.002	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)c1cc(F)cc(F)c1	7345256	WIFJLDGXEGVRQK-UHFFFAOYSA-N	289.325	4.342	0	40	CIAB	
O=C(NC1CCCCC1)c1cc2cc(Cl)ccc2o1	7916607	YWSNOIUFBSKUCT-UHFFFAOYSA-N	277.751	4.149	0	40	CIAB	
C[C@@H](Nc1ncnc2sccc12)c1ccc(F)cc1	8063267	OESXPPFFSZLOTI-SECBINFHSA-N	273.336	4.004	0	40	CIAB	
CC[C@@H](Nc1ncnc2sccc12)c1ccc(OC)cc1	8204565	UGBASOHHTQCFBE-CQSZACIVSA-N	299.399	4.263	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1	8494484	UXIIBBMOZMMDNU-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
Cc1cccc(-c2nnc(Nc3ccc(Cl)cc3)[nH]2)c1	8903510	BDILBCUZPGBVGT-UHFFFAOYSA-N	284.750	4.177	0	40	CIAB	
CC(C)(C)c1ccc(OCc2ccc(C(=O)O)s2)cc1	12357613	UTVFYFLYPRUQQB-UHFFFAOYSA-N	290.384	4.323	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2ccc3c(c2)CCC3)c1	12917103	WGQDETAKCCOBRU-UHFFFAOYSA-N	265.356	4.044	0	40	CIAB	
Cc1cc(Nc2cccc(F)c2)nc(-c2ccccc2O)n1	13127836	HFJJEFNDODKUER-UHFFFAOYSA-N	295.317	4.040	0	40	CIAB	
C[C@@H](c1cccs1)N(C)C(=O)Nc1ccc(F)cc1F	14016836	IUROLNWBVFWBQK-VIFPVBQESA-N	296.342	4.251	0	40	CIAB	
COc1ccc(Cn2c(C(F)F)cc3cccnc32)cc1	19555992	NRDKYITUOURWRG-UHFFFAOYSA-N	288.297	4.031	0	40	CIAB	
CCc1c(C=O)c(C)n(-c2c(C)cccc2C)c1C	22122191	KKYFBBOEWRVIMD-UHFFFAOYSA-N	255.361	4.086	0	40	CIAB	
Cc1ccccc1CNC(=S)Nc1cccc(Cl)c1	23105735	MGVIRQVWYAZXBX-UHFFFAOYSA-N	290.819	4.135	0	40	CIAB	
O=C(COc1ccccc1)c1ccc(Cl)cc1Cl	35183919	CVGRLGYRVOQCMV-UHFFFAOYSA-N	281.138	4.255	0	40	CIAB	
O=C(OCc1ccccc1)N1CCC[C@H]1c1cccs1	72221644	CTVUFORXJAWEKF-AWEZNQCLSA-N	287.384	4.222	0	40	CIAB	
CC(=O)Nc1ccc(C)c(NCCCC2CCCC2)c1	79074862	MQGIBDJIRBZQFG-UHFFFAOYSA-N	274.408	4.336	0	40	CIAB	
CN(c1ccccc1)c1ccc(Br)cc1F	95915721	CKDSZXMPVAZGRE-UHFFFAOYSA-N	280.140	4.356	0	40	CIAB	
Cc1cnc([C@@H](C)N[C@@H]2CCc3cc(Cl)ccc32)s1	97017247	MONGOAKTVKBIOR-QMTHXVAHSA-N	292.835	4.443	0	40	CIAB	
CC[C@H](NC(=O)Cc1ccccc1Cl)c1ccccc1	139109681	UUHPKSDJWKLMBK-INIZCTEOSA-N	287.790	4.150	0	40	CIAB	
Fc1cccc(CN2CCC[C@H]2Cc2ccccc2)c1F	170642039	LASJGHUTAQEZBU-INIZCTEOSA-N	287.353	4.172	0	40	CIAB	
CC[Si](CC)(CC)c1c(F)ccc(Cl)c1F	219797483	OYLVPDXOQZWJMK-UHFFFAOYSA-N	262.803	4.334	0	40	CIAB	
CC(C)[C@H](C)NC(=O)/C(=C/c1ccccc1)c1ccccc1	225185949	QWJRONFQMKEMAT-TWQQJCIXSA-N	293.410	4.388	0	40	CIAB	
COC(=O)/C=C/c1ccc(-c2cccc(Cl)c2C)o1	226256696	XCLZDUAUQIPADT-VQHVLOKHSA-N	276.719	4.095	0	40	CIAB	
COc1ccc(/C=C/c2cc(=O)oc3cc(C)ccc23)cc1	408731817	NDICTQBFVSZZMI-QPJJXVBHSA-N	292.334	4.280	0	40	CIAB	
O=C(Cc1cccs1)c1cc(F)cc(C(F)(F)F)c1	575361322	XBTNCZUGCHYREO-UHFFFAOYSA-N	288.265	4.331	0	40	CIAB	
CC1=C(c2csc3ccccc23)N2CCN=C2S1	8906	YKQJWRGOTFNRFF-UHFFFAOYSA-N	272.398	4.008	0	40	CIAB	in-vitro
CN(Cc1ccccc1)C(=S)Nc1ccc(Cl)cc1	116498	MQBBSWVREXRRAT-UHFFFAOYSA-N	290.819	4.169	0	40	CIAB	
CCOc1ccc(-c2cn3c(c2C)-c2cccn2CC3)cc1	247824	ONSHRBOKVRWJCF-UHFFFAOYSA-N	292.382	4.344	0	40	CIAB	
CC(=O)c1ccc2c(c1)Cc1cc(Br)ccc1-2	1704153	KHWBLOWMPKTMRI-UHFFFAOYSA-N	287.156	4.223	0	40	CIAB	in-vitro
O=C(CCc1ccc(Cl)cc1)c1ccc(F)c(F)c1	2517308	MJBMDWMWKJVKRZ-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
Clc1nc2sccn2c1[C@H]1Nc2ccccc2S1	3028735	YPOWFHDTQLMCSM-NSHDSACASA-N	293.804	4.266	0	40	CIAB	
O=C(O)CC/C(=C\c1ccco1)c1nc2ccccc2s1	4206174	FTNZCNLGUCNOKN-ZHACJKMWSA-N	299.351	4.295	0	40	CIAB	
Clc1ccc(CNC2CCCCC2)c(Cl)c1	4689132	VOPPOQHLFJSJOY-UHFFFAOYSA-N	258.192	4.416	0	40	CIAB	
CC1=NN(Cc2c[nH]c3ccccc23)[C@@H](c2ccccc2)C1	4725077	WZOLLUPQQJMGPO-LJQANCHMSA-N	289.382	4.491	0	40	CIAB	
CCCn1c(NCc2ccc(C)cc2)nc2ccccc21	4741713	FLWCHXWRFJRJRP-UHFFFAOYSA-N	279.387	4.367	0	40	CIAB	
Brc1ccc(/C=C/c2nc3ccccc3[nH]2)cc1	4865069	LYYPZZNVMXYEBH-JXMROGBWSA-N	299.171	4.496	0	40	CIAB	
O=[P@]1(Oc2ccc(Cl)cc2)NCc2ccccc2N1	5776487	JLRXALNLEDBOPV-IBGZPJMESA-N	294.678	4.042	0	40	CIAB	
CC(C)(C)NC(=O)CCSc1ccc(C(C)(C)C)cc1	6826307	WNIYIGQPBBYXTG-UHFFFAOYSA-N	293.476	4.381	0	40	CIAB	
C[C@@H]1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)C1	8240934	QFCDOITYSHZQCJ-SECBINFHSA-N	287.190	4.257	0	40	CIAB	
COC(=O)c1cccc(COc2cc(C)ccc2Cl)c1	12395563	KQKBTTYCQAEWKB-UHFFFAOYSA-N	290.746	4.014	0	40	CIAB	
CC[C@@H](C)C(=O)Nc1cc(Cl)ccc1N1CCCCC1	12546165	IGJLUDSGEPKHDJ-GFCCVEGCSA-N	294.826	4.315	0	40	CIAB	
Clc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1	12967375	FFQNHTYKSYIKIF-UHFFFAOYSA-N	279.730	4.203	0	40	CIAB	
S=C(Nc1ccccc1)NC1CCCCCCC1	13818502	DVNVZSVCWSEAGW-UHFFFAOYSA-N	262.422	4.086	0	40	CIAB	
CCc1ccc([C@H](C)NC(=S)Nc2ccccc2)cc1	13931001	NGECFZIELJYQFC-ZDUSSCGKSA-N	284.428	4.297	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=O)c1cccc2ncccc12	14261924	ZQROQLLEDSOMBW-AWEZNQCLSA-N	290.366	4.034	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccccc2OC(C)C)c(C)c1	32288083	SRJCKNWGZPXDDS-UHFFFAOYSA-N	283.371	4.343	0	40	CIAB	
O=C(O)c1cccc2cccc(-c3nc4ccccc4o3)c12	34927039	PXEKAYOEMDHHPG-UHFFFAOYSA-N	289.290	4.346	0	40	CIAB	
Cc1ccc(OC(=O)c2nc(-c3cccs3)oc2C)cc1	40128227	UYLJNHMHSRZHPH-UHFFFAOYSA-N	299.351	4.239	0	40	CIAB	
CC[C@H]1CCCCN1c1ncnc2c1oc1ccccc12	68838897	VCPXHNOIMUIXQK-LBPRGKRZSA-N	281.359	4.145	0	40	CIAB	
O=C(Nc1c(Cl)cccc1Cl)[C@H]1CC=CCC1	71415928	PCCNFVPVSIKLJP-VIFPVBQESA-N	270.159	4.288	0	40	CIAB	
C=CC=C1[C@@H]2CC[C@H]1c1c(F)c(F)c(F)c(F)c12	71785974	WJCJMQBGYLBEGV-OCAPTIKFSA-N	254.226	4.330	0	40	CIAB	
CCN1CCC[C@H]1c1ccc(N(C)c2ccccc2)nc1	72214190	YIRPIVPBPRSSLB-KRWDZBQOSA-N	281.403	4.006	0	40	CIAB	
CCCCN1CCCC[C@H]1c1cnc(Cl)c(C)c1	72217805	INXQZNRRCULEEA-AWEZNQCLSA-N	266.816	4.371	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@H]1c1ccc(F)cc1	72221857	JSGHGIBMYQBVEW-AWEZNQCLSA-N	279.355	4.288	0	40	CIAB	
C[C@H]1C[C@@H](Sc2ccc(-c3ccccc3)cc2)C(=O)O1	77249879	CSFQJDPQWNQOAR-BLLLJJGKSA-N	284.380	4.150	0	40	CIAB	
Cc1ccc(CCC(=O)NC(C)(C)Cc2ccccc2)cc1	96761828	AECQBYUDUDQBBC-UHFFFAOYSA-N	295.426	4.065	0	40	CIAB	
C[C@H](NCCc1ccc(O)cc1)c1cccc2ccccc12	96999127	VFSHGKAMVHEDMO-HNNXBMFYSA-N	291.394	4.439	0	40	CIAB	
O=C(c1cc(Cl)ccc1Cl)C(F)(F)Cl	141328365	KQECFZOMKZYAOU-UHFFFAOYSA-N	259.466	4.008	0	40	CIAB	
Cc1cccc(C(=O)CCc2ccccc2)c1Cl	164122111	BKLVHUXNBFNCOJ-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
CCc1ccc(CC(=O)Nc2ccccc2OC(C)C)cc1	223366786	PSHRLWKJDCFKSD-UHFFFAOYSA-N	297.398	4.217	0	40	CIAB	
COc1ccc(CC(=O)Nc2c(C)cc(C)cc2C)cc1C	224215527	WDGIMOSNIOOFOJ-UHFFFAOYSA-N	297.398	4.110	0	40	CIAB	
Oc1ccc([C@@H](c2ccccc2)[C@@H](O)c2ccccc2)cc1	504321877	DKXUMJRKVWUHAI-UXHICEINSA-N	290.362	4.258	0	40	CIAB	
CC(C)c1[nH]c2ccc(Cl)cc2c(=O)c1C(C)C	685938514	MKOMMLMZPVBEKI-UHFFFAOYSA-N	263.768	4.428	0	40	CIAB	
O=C(Sc1cccc2ncccc12)c1ccccc1	35342	KYHBLDMJXVGVKJ-UHFFFAOYSA-N	265.337	4.167	0	40	CIAB	
Cc1cccc(NC(=O)CSc2cccs2)c1C	42395	SADHVDNQYNYXEF-UHFFFAOYSA-N	277.414	4.096	0	40	CIAB	
C[C@@H](c1ccco1)N(C(=O)c1cccs1)c1ccccn1	101692	LBMQXLTXCTWBCV-LBPRGKRZSA-N	298.367	4.144	0	40	CIAB	
Cc1sc2[nH]cnc(=S)c2c1-c1ccc(F)cc1	102270	ZGIABBOTTUAFQG-UHFFFAOYSA-N	276.361	4.468	0	40	CIAB	
Cc1ccc2c(c1)-c1cc(C)nn1[C@H](c1ccccc1)N2	382436	ISBQDAOPRFKJTF-GOSISDBHSA-N	275.355	4.139	0	40	CIAB	
CC(C)N(CCSc1c[nH]c2ccccc12)C(C)C	480365	YIOLSGHKVXAKMH-UHFFFAOYSA-N	276.449	4.379	0	40	CIAB	
Clc1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1	494919	RRLGVZKAJVYPEG-UHFFFAOYSA-N	266.731	4.232	0	40	CIAB	
FC1(F)S[C@@H]2c3ccccc3CC[C@H]2C1(F)F	1697884	UMCBRGMYDNHVKZ-NXEZZACHSA-N	262.271	4.265	0	40	CIAB	
COc1ccc2c(c1)CCC1=C2CC[C@]2(C)C1=CCC[C@@H]2O	1713932	GCSVNNSSUFCOCR-VQTJNVASSA-N	296.410	4.276	0	40	CIAB	biogenic
C[C@H]1C[C@H]1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1	3454366	VPBDBUXTFWYQTO-NKWVEPMBSA-N	298.820	4.120	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2c(F)cccc2Cl)c1	3565983	XKKGCEFYDWYXGT-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
CCc1ccc(NC(=O)COc2ccccc2C(C)C)cc1	5471030	OVFJGZACOVHCJI-UHFFFAOYSA-N	297.398	4.390	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2ccc(C)cc2C)cc1	8272448	RKQHLVXMRYIMMY-UHFFFAOYSA-N	281.399	4.437	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2ccc(F)cc2F)cc1	8284383	VFYZIOCDLGHVFX-UHFFFAOYSA-N	289.325	4.099	0	40	CIAB	
CC1(C)Cc2cc(CNc3ccc(F)cc3)ccc2O1	10299596	ATJDUPUQACOEFT-UHFFFAOYSA-N	271.335	4.151	0	40	CIAB	
O=C(CCC1CCCC1)Nc1nc2ccc(F)cc2s1	12892832	GNQPRGVMCDQEOH-UHFFFAOYSA-N	292.379	4.344	0	40	CIAB	
C[C@H](Sc1ccccc1)C(=O)N1CCCc2ccccc21	13670280	ZWBUDLPFWMLRPN-AWEZNQCLSA-N	297.423	4.147	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cccc3cnccc23)cc1	13683816	QITOKDYRODSJJA-UHFFFAOYSA-N	293.395	4.352	0	40	CIAB	
CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1cc(C)ccc1C	14013314	LMNUDAQGWXTLIH-GOSISDBHSA-N	297.398	4.408	0	40	CIAB	
CC(=O)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1	14257922	QYAULPOHZURKEC-UHFFFAOYSA-N	280.327	4.070	0	40	CIAB	
O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CC=CCC1	15655068	HCBLVTHDGRIVFH-SFHVURJKSA-N	291.394	4.249	0	40	CIAB	
Clc1ccc(Cn2ccc(-c3ccccc3)n2)cc1	20103608	LJNRNYQTKVEHQF-UHFFFAOYSA-N	268.747	4.252	0	40	CIAB	
Cc1c(C(=O)N[C@H](C)CCC(C)C)oc2ccc(F)cc12	20675284	ZRLIGIFQBDEPRP-LLVKDONJSA-N	291.366	4.435	0	40	CIAB	
Cc1ccc(OCCC(=O)Nc2ccccc2C)cc1C	24758391	NAZLKCSHPAIMEW-UHFFFAOYSA-N	283.371	4.019	0	40	CIAB	
CCOc1cccc2sc(NCc3ccccc3)nc12	26422488	XPDWETRSXBSZEE-UHFFFAOYSA-N	284.384	4.307	0	40	CIAB	
Cc1ccc(-c2c[nH]c(=S)n2Cc2ccco2)cc1	26423015	DGQJUBRJYRMSGH-UHFFFAOYSA-N	270.357	4.162	0	40	CIAB	
Cc1nc(-c2cccc(NCc3ccncc3)c2)cs1	35046154	MUFGSYCTJUSVPJ-UHFFFAOYSA-N	281.384	4.126	0	40	CIAB	
O[C@@H](c1ccc(Cl)cc1)c1ccccc1Br	39206769	XZRDCSRAGROTPK-ZDUSSCGKSA-N	297.579	4.184	0	40	CIAB	
Cc1ccc([C@H](O)c2cccc(Br)c2)cc1C	40241824	XZVVBPXWBZJNLP-OAHLLOKOSA-N	291.188	4.148	0	40	CIAB	
O[C@H](c1ccc(Br)cc1)C1CCCCCC1	53715847	CQFVVRIVEYJWEC-AWEZNQCLSA-N	283.209	4.453	0	40	CIAB	
CC[C@H]1CCCN([C@@H](C)c2c(F)cccc2F)C1	59384414	WTUFKUGXDYGWLD-RYUDHWBXSA-N	253.336	4.148	0	40	CIAB	
Brc1cccc2nc(-c3ccccc3)oc12	62541969	NLBSIKDIYFCCQL-UHFFFAOYSA-N	274.117	4.257	0	40	CIAB	
c1ccc(-c2csc(SCc3cccnc3)n2)cc1	74071995	SOHRYXRVCXOOGT-UHFFFAOYSA-N	284.409	4.497	0	40	CIAB	
CCc1c(Cl)nc(-c2cccc(OC)c2)nc1Cl	104144647	RLHXMPCVURWFBG-UHFFFAOYSA-N	283.158	4.021	0	40	CIAB	
COC(=O)C(C)(C)N1c2cc(C)ccc2[C@@H](C)CC1(C)C	223206328	HLMNJTVBHYIQHA-ZDUSSCGKSA-N	289.419	4.039	0	40	CIAB	
O=C(O)[C@@H](Cc1ccccc1)Sc1ccc(Cl)cc1	225014436	LDFAJHIUWOWZJB-CQSZACIVSA-N	292.787	4.128	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H](C)c2ccc(C)c(C)c2)nc1	225708594	TVVMFTBLFIEKER-CQSZACIVSA-N	299.443	4.054	0	40	CIAB	
CCC1(NC(=S)Nc2cccc(C)c2)CCCC1	225840750	UUMXMEJWFHLVPT-UHFFFAOYSA-N	262.422	4.004	0	40	CIAB	
CCC(C)(C)C(=O)c1ccc(Br)cc1C	308803900	NKXWGRSHMKSJIE-UHFFFAOYSA-N	269.182	4.376	0	40	CIAB	
Cc1cccc(C)c1CCC(=O)c1ccc(F)cc1F	2517619	GPCXUITUPMYADF-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
CC[C@H](C)c1ccc(NC(=O)/C=C/c2cnn(CC)c2)cc1	2762015	JLRJASDOVZEHGX-MUAYPFOZSA-N	297.402	4.068	0	40	CIAB	
Cc1ccc(CCSc2ccc(C(C)C)cc2)c[n+]1C	3065139	BJGCXCQDBCQXGE-UHFFFAOYSA-N	286.464	4.278	0	40	CIAB	
C[C@H](Sc1ccccc1Cl)C(=O)Nc1ccccc1	3380610	HBCJTWVNQYCLIZ-NSHDSACASA-N	291.803	4.459	0	40	CIAB	
C[C@@H]1C[C@@H](N(N=O)c2ccccc2)c2ccccc2N1N=O	4678952	BSZFWCDOVXSQQG-MLGOLLRUSA-N	296.330	4.196	0	40	CIAB	
CC1=CC[C@H]2C[C@@H]1[C@@H](c1ccccc1O)OC2(C)C	8767254	LIKHVQFAUNUPDS-DUVNUKRYSA-N	258.361	4.215	0	40	CIAB	
Cc1cccc(NC(=O)Nc2ccc(F)c(Cl)c2)c1	12462830	NVXBOAUMTVOXIE-UHFFFAOYSA-N	278.714	4.432	0	40	CIAB	
Cc1nc2ccccc2c2c1CCN2c1ccccc1	12968459	NXXMZHGWTWRCMQ-UHFFFAOYSA-N	260.340	4.237	0	40	CIAB	
Cc1ccc([C@H](C)NC(=S)Nc2ccccc2F)cc1	13816107	IFTUDRLVFLVHPN-LBPRGKRZSA-N	288.391	4.182	0	40	CIAB	
CCCCSCCOCCSCCCC	16639396	AXTRTEZVLIHDHR-UHFFFAOYSA-N	250.473	4.070	0	40	CIAB	
CCOc1ccc2[nH]c(COc3ccc(C)c(C)c3)nc2c1	16903850	IBWLWPJOMPTPMT-UHFFFAOYSA-N	296.370	4.157	0	40	CIAB	
Cc1cccc(Nc2cc(C(=O)O)nc3ccc(C)cc23)c1	21657778	CKYJNRNXFNCVMQ-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@@H](C)Oc2cccc(C)c2C)c1	31076748	YWTLMYCWQAPOEP-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
O[C@@H](c1cccc(Cl)c1)c1ccccc1Cl	38078394	JYOCLXGPKHQPFD-ZDUSSCGKSA-N	253.128	4.075	0	40	CIAB	in-vitro
COc1ccccc1CN(C(=O)C=C1CCCCC1)C1CC1	56093657	HPYKKQBFXRQNCC-UHFFFAOYSA-N	299.414	4.077	0	40	CIAB	
O=C(Oc1ccc2oc3ccccc3c2c1)c1ccc[nH]1	61196705	UMTPWTFKDANJSG-UHFFFAOYSA-N	277.279	4.133	0	40	CIAB	
Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1F	68933409	BKHPKLHBSOIYLZ-UHFFFAOYSA-N	297.251	4.405	0	40	CIAB	
CC(C)CN1CCCC[C@@H]1c1cccnc1OC(C)C	72211981	MNGDQHLUIUDWTJ-MRXNPFEDSA-N	276.424	4.052	0	40	CIAB	
CC(C)N1CCC[C@H]1c1cccnc1N(C)c1ccccc1	72214258	MPPVZYWWPMVMLD-SFHVURJKSA-N	295.430	4.395	0	40	CIAB	
Cc1ccc(-c2noc(-c3ccc(Cl)nc3)n2)c(C)c1	89262776	RPQULFKQYRHACB-UHFFFAOYSA-N	285.734	4.069	0	40	CIAB	
CCC[C@@]1(C(F)(F)F)CCCN1C(=O)[C@@H]1CC=CCC1	89949925	VJKFHVZYPZLBOS-OCCSQVGLSA-N	289.341	4.066	0	40	CIAB	
CCc1cccc(NC(=O)c2cc3cccc(OC)c3o2)c1	97254826	BWOKOPCLRJEZLN-UHFFFAOYSA-N	295.338	4.256	0	40	CIAB	
c1ccc(CNCC23CCC4C[C@H](C[C@@H](C4)C2)C3)cc1	101170689	WMXRFRSPFVJKRZ-QGLXBCBXSA-N	269.432	4.383	0	40	CIAB	
c1nc(N2CCCC[C@@H]3CCCC[C@H]32)c2ccsc2n1	108158345	LLQLFYBEHSXELS-GXTWGEPZSA-N	287.432	4.240	0	40	CIAB	
CCC[C@@H](C)NC(=O)c1cc(C(C)C)c(OC)cc1C	225660335	GVZFCYGYGRRASS-CYBMUJFWSA-N	277.408	4.045	0	40	CIAB	
COC(=O)c1ccc(CSc2ccc(Cl)cc2)o1	255931243	YFMCWSZJFXDKAQ-UHFFFAOYSA-N	282.748	4.012	0	40	CIAB	
COc1cc(C(F)F)cc(OC)c1OCc1ccccc1	1857793793	RQGKUBXSVFASSR-UHFFFAOYSA-N	294.297	4.220	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=O)c1cccc(OC)c1	569008	VLSKXWQYPODERB-CYBMUJFWSA-N	283.371	4.461	0	40	CIAB	
CC(C)c1ccc(C(=O)OCC(Cl)(Cl)Cl)cc1	1570884	WTDVBZLTYIDTBB-UHFFFAOYSA-N	295.593	4.337	0	40	CIAB	
O=C(Nc1c(Cl)cc(Cl)cc1Cl)C1CCC1	3258265	JQFZZNGGLMOGJO-UHFFFAOYSA-N	278.566	4.385	0	40	CIAB	
CC[C@H](C)[C@@H](C(=O)NCc1ccccc1F)c1ccccc1	7754465	FSBYTNBBJBBLCQ-KBXCAEBGSA-N	299.389	4.272	0	40	CIAB	
Cc1cc2ncn(-c3ccc4ccccc4n3)c2cc1C	8051998	VKTGDTULGBFPGW-UHFFFAOYSA-N	273.339	4.191	0	40	CIAB	
C[C@@]12CC[C@@H]3c4ccccc4CC[C@@H]3[C@@H]1CCC2=O	8242752	LGHBWDKMGOIZKH-MUQADHOPSA-N	254.373	4.112	0	40	CIAB	
O=C(O)c1cc(/C=C/c2ccccc2F)nc2ccccc12	8320929	IRDHKYMCUZDWQS-MDZDMXLPSA-N	293.297	4.243	0	40	CIAB	
C[C@@H](NC(=O)CCc1c[nH]c2ccccc12)c1cccs1	9949805	HOBREZLSWILXBM-GFCCVEGCSA-N	298.411	4.039	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc3c(c2)CCC3)c1C	12987253	XJWVJCMBBIWKIY-UHFFFAOYSA-N	265.356	4.044	0	40	CIAB	
CCc1ccc(C(=O)Nc2ccc(F)cc2Cl)cc1	15010342	SNAAPPBXGKBNSA-UHFFFAOYSA-N	277.726	4.294	0	40	CIAB	
CCc1ccc(NCc2ccc3[nH]ccc3c2)cc1	15424254	XIRPONYUCUSNEN-UHFFFAOYSA-N	250.345	4.342	0	40	CIAB	
COc1ccccc1N[C@H](C)c1ccc(F)cc1F	19901997	RBIMYZVIEHCFOZ-SNVBAGLBSA-N	263.287	4.147	0	40	CIAB	
CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccccc1	20047452	PRBILPZIGIJVRR-MRXNPFEDSA-N	283.371	4.100	0	40	CIAB	
CC(C)(C)c1ccc(OCCC(N)=S)c(C(C)(C)C)c1	21811590	KAFRBTVCQOPAAX-UHFFFAOYSA-N	293.476	4.337	0	40	CIAB	
CC(C)=CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2	23154299	PUERHYDQQPGWFA-UHFFFAOYSA-N	263.340	4.163	0	40	CIAB	
Cc1cc(C)c(C)c(OCC(=O)Nc2cccc(C)c2C)c1	25216092	LOYIKMMLUALWOB-UHFFFAOYSA-N	297.398	4.246	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2ccc3ccccc3n2)c1	39976165	AXLRCNXAYNCPOH-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
Cc1cccc(NC(=O)N(Cc2cccs2)C2CC2)c1	40067721	XQRBZGXPKBRBTL-UHFFFAOYSA-N	286.400	4.253	0	40	CIAB	
CC[C@@H](C)N(C)C(=O)Nc1ccc(Cl)c(Cl)c1	40150082	JROGHVIZFQGWRG-MRVPVSSYSA-N	275.179	4.256	0	40	CIAB	
Cc1cccc(NCc2ccc(O)c(Cl)c2)c1C	43476956	FSZWHAXVNSOWDX-UHFFFAOYSA-N	261.752	4.275	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)Nc1cccc(F)c1	44844992	SZJGUFSVQYSAMP-UHFFFAOYSA-N	278.714	4.432	0	40	CIAB	
CCCc1noc([C@@H](C)N[C@@H](C)c2ccccc2Cl)n1	69420508	BNQNFIUGSBVBSM-WDEREUQCSA-N	293.798	4.087	0	40	CIAB	
Cc1nc2ccccc2c(C(=O)O)c1Oc1ccccc1	91695833	USDMAYZDIQNVNN-UHFFFAOYSA-N	279.295	4.034	0	40	CIAB	
CSc1cccc(C(=O)c2cccc(C)c2C)c1	95917210	UFLJZVPCOHHOBA-UHFFFAOYSA-N	256.370	4.256	0	40	CIAB	
Cc1cccnc1NC(=O)N1CCCCC[C@@H]1c1ccco1	95960517	CLJSXEWKMODCHD-CQSZACIVSA-N	299.374	4.132	0	40	CIAB	
CCC(CC)NC(=O)[C@H](C)Oc1cc(C)ccc1C(C)C	225708527	VQVNMLIZYFDIOG-AWEZNQCLSA-N	291.435	4.191	0	40	CIAB	
S=C(Nc1ccccc1)NC1(c2ccccc2)CCCC1	225840040	AMLYSKKVTJTWNU-UHFFFAOYSA-N	296.439	4.443	0	40	CIAB	
COC(=O)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	226257989	MNNFCFKCSIFMNX-QPJJXVBHSA-N	297.137	4.440	0	40	CIAB	
CCC[C@@H](C)C(=O)c1ccc(Br)c(F)c1	233272315	YVFIKGISMOGSGE-MRVPVSSYSA-N	273.145	4.207	0	40	CIAB	
CCCC(CCC)C(=O)c1ccc(F)cc1OC	575357296	FGZMWBRWYVEZMK-UHFFFAOYSA-N	252.329	4.233	0	40	CIAB	
CC1CCN(Cn2c(=S)sc3ccccc32)CC1	340091	KZGBSDQNWIXDOV-UHFFFAOYSA-N	278.446	4.122	0	40	CIAB	
CCCn1c(-c2cccs2)nc2nc3ccccc3nc21	544015	SULGCZFRLYWVSU-UHFFFAOYSA-N	294.383	4.118	0	40	CIAB	
OC(C1=CCCCC1)(c1ccccc1)c1ccccc1	1585442	KHCWXJQDXMDEEE-UHFFFAOYSA-N	264.368	4.423	0	40	CIAB	
COc1ccccc1Nc1nc2ccccc2s1	1667339	OAXDBPDAUUFQFJ-UHFFFAOYSA-N	256.330	4.049	0	40	CIAB	
O=C(O)[C@@H](Sc1nccc2ccccc12)c1ccccc1	5338468	NDMNAKXCGBQMEC-HNNXBMFYSA-N	295.363	4.153	0	40	CIAB	
CC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1	7642655	HMCBGFOMDHCDME-UHFFFAOYSA-N	289.334	4.295	0	40	CIAB	
c1ccc2c(c1)N[C@@H](c1ccncc1)n1c-2nc2ccccc21	13127626	PWXQNRDNCFSJAE-GOSISDBHSA-N	298.349	4.071	0	40	CIAB	
Fc1ccc(NC(=S)NC2CCCCCCC2)c(F)c1	13818526	NRUHNLOSOAQGMQ-UHFFFAOYSA-N	298.402	4.364	0	40	CIAB	
CCC[C@@H](C)NC(=S)Nc1ccc(C)c(Cl)c1	13821491	LRKOSKZWUZHOQZ-SNVBAGLBSA-N	270.829	4.123	0	40	CIAB	
COc1ccc(CNc2ccc(C)c(Cl)c2)cc1OC	19900694	JKIXZSNJFHUBOT-UHFFFAOYSA-N	291.778	4.278	0	40	CIAB	
CCN(CC)c1ccc(NC(=O)Nc2ccccc2)c(C)c1	57405860	PXAJLXWRAZUKMO-UHFFFAOYSA-N	297.402	4.485	0	40	CIAB	
O=C(OCc1ccccc1)N1CCCC[C@@H]1c1ccoc1	72221626	ICUDDUTZTFMKKU-MRXNPFEDSA-N	285.343	4.143	0	40	CIAB	
CC(C)CN1CCC[C@@H]1c1ccc2ncccc2c1	72221790	DXBJCACWQJSISS-QGZVFWFLSA-N	254.377	4.028	0	40	CIAB	
CCc1cccc(C)c1NC(=O)Cc1cccc(C)c1	85414362	VGWHBHYVCCQOGR-UHFFFAOYSA-N	267.372	4.047	0	40	CIAB	
Cc1ccc2c(c1)[C@@H](C)CC(C)(C)N2[C@H](C(=O)O)C(C)C	260624959	XAPGRDQWVUOTJH-BBRMVZONSA-N	289.419	4.196	0	40	CIAB	
Cc1cccc(Cl)c1-c1cncc(Br)c1	300964966	PXRSIJOBTDPEPF-UHFFFAOYSA-N	282.568	4.473	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1ccccc1C(=O)OCC	575361991	SRTUXCDWRRYZCS-ZDUSSCGKSA-N	276.376	4.262	0	40	CIAB	
CC(C)Cc1ccc([C@@H](C)C(=O)Nc2cccc(O)c2)cc1	37860	BFAMIANGVJIKOW-CQSZACIVSA-N	297.398	4.333	0	40	CIAB	
CC[C@@]1(C)CO[C@H](Cn2c3ccccc3c3ccccc32)O1	547557	CZJQTRDOBJAPOP-OALUTQOASA-N	295.382	4.336	0	40	CIAB	
COc1ccc(C(=O)CCc2cccc(C)c2C)cc1	2517425	FDBVOKYNVYXAQR-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cc1nc2ccccc2c(C)c1C(=O)c1ccc(F)cc1	3343289	JRBUDTXWQVWHOG-UHFFFAOYSA-N	279.314	4.222	0	40	CIAB	
Clc1ccc2c(c1)[C@H]1OCC[C@@H]1[C@H](c1ccco1)N2	4204912	YQMGMFNVMXLSPT-KMUNFCNLSA-N	275.735	4.177	0	40	CIAB	
O=C1C[C@@H](c2cccc(O)c2)c2ccc3ccccc3c2N1	4868325	SCSAEXJBNFFFFE-KRWDZBQOSA-N	289.334	4.020	0	40	CIAB	
Cc1nc(-c2ccccc2O)oc1-c1ccccc1	5537589	SHFPXRYTONIWJE-UHFFFAOYSA-N	251.285	4.023	0	40	CIAB	
O=C(NC1CCCCC1)c1c(Cl)cccc1Cl	5567348	ZXZSSIPWTXHDMC-UHFFFAOYSA-N	272.175	4.056	0	40	CIAB	
COc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1	6205967	WLTKHGNELUAQOP-UHFFFAOYSA-N	273.719	4.465	0	40	CIAB	
Cc1ccccc1NC(=O)CCSCc1ccccc1	7685258	WWBQYNURSJQAQE-UHFFFAOYSA-N	285.412	4.257	0	40	CIAB	
COc1ccccc1-c1nc(-c2ccccc2)cs1	7846137	PWROOMHQWBYXHZ-UHFFFAOYSA-N	267.353	4.486	0	40	CIAB	
CCSc1nnc(-c2ccccc2)c2sc(C)nc12	12232764	RPMIVFQALNAEAK-UHFFFAOYSA-N	287.413	4.174	0	40	CIAB	
CCOCCOc1cccc(NCc2ccccc2C)c1	19738522	JXRWUKANORCBJE-UHFFFAOYSA-N	285.387	4.022	0	40	CIAB	
Fc1ccc(COc2ccccc2Br)cc1	19806515	FXJVYYCNLTXKJZ-UHFFFAOYSA-N	281.124	4.167	0	40	CIAB	
Cc1nn(-c2ccccc2)c(C)c1C1SCCCS1	22058049	LFDDNGHHWVWJJB-UHFFFAOYSA-N	290.457	4.358	0	40	CIAB	in-vitro
C[C@@H](CCc1ccccc1)NC(=O)N[C@@H](C)c1ccccc1	24986899	ANGLPWLKGFBSDQ-HOTGVXAUSA-N	296.414	4.068	0	40	CIAB	
COc1ccc(N[C@H](C)c2nc(C(C)C)no2)cc1Cl	36398330	NGZUSZJFPTVKOI-SECBINFHSA-N	295.770	4.028	0	40	CIAB	
CCC(CC)(C(=O)O)c1ccc(Cl)c(Cl)c1	37934489	PRLURMLDJMDTDM-UHFFFAOYSA-N	261.148	4.136	0	40	CIAB	in-vitro
CSc1ccc(C)c(C(=O)N[C@@H](C)c2ccc(C)o2)c1	40050486	BHAWTNAWKFCICN-LBPRGKRZSA-N	289.400	4.109	0	40	CIAB	
C[C@@H](NC(=O)C[C@@H]1C=CCC1)c1ccc(C(F)(F)F)cc1	40071857	MLCRPHGCSNYWFK-VXGBXAGGSA-N	297.320	4.239	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)NCc1ccccc1	40098099	PDYXESRYWABRCG-UHFFFAOYSA-N	282.387	4.440	0	40	CIAB	
CCCCNc1ncccc1[C@@H]1CCCCN1C(C)C	72213618	AJXMFGKOLOCKJV-INIZCTEOSA-N	275.440	4.229	0	40	CIAB	
Fc1ccccc1Cn1cccc2cc(C(F)F)nc1-2	72337739	OOOVORLCMQTOLV-UHFFFAOYSA-N	276.261	4.113	0	40	CIAB	
C[C@H]1[C@@H]2[C@H]3[C@H]4[C@@H]1[C@H]1CC[C@@H]5C6[C@H]7CC[C@H]2[C@@H]7[C@H]3C6(C)[C@H]4[C@@H]51	104294894	SXQZLBASTILVMW-UHPFCUQXSA-N	280.455	4.309	0	40	CIAB	
CC(=O)O[C@@]1(C)CC[C@@]23C[C@H]1C(C)(C)[C@H]2CC[C@@H]3C	106897623	HQKQRXZEXPXXIG-PRIPBFSGSA-N	264.409	4.181	0	40	CIAB	biogenic
COc1ccc(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1C	223356825	SFOMIGVFHQRTTB-HNNXBMFYSA-N	297.398	4.111	0	40	CIAB	
CCc1ccc(CC(=O)Nc2cccc(OC(C)C)c2)cc1	225289109	KJFBLKMOURUUPB-UHFFFAOYSA-N	297.398	4.217	0	40	CIAB	
CC1CCN(c2ccc(-n3cccc3)cc2Cl)CC1	226245546	LWAFQUQAGSNDHL-UHFFFAOYSA-N	274.795	4.367	0	40	CIAB	
Cc1cc2c(cc1C)N(C(C)(C)C(=O)O)C(C)(C)C[C@H]2C	260624863	VVAVYVIMQYMSOL-CYBMUJFWSA-N	289.419	4.259	0	40	CIAB	
CC(C)Oc1cc(F)c(Br)cc1Cl	642814263	BFQQNDUFLLAUPK-UHFFFAOYSA-N	267.525	4.029	0	40	CIAB	
Nc1ccc(Sc2cc(Cl)ccc2Cl)nc1	92539	SNXRLTPQEPXSJN-UHFFFAOYSA-N	271.172	4.122	0	40	CIAB	
CC1(C)C(=S)N(Cc2ccccc2)c2ccccc21	383252	GMAGNFAYMDDLNB-UHFFFAOYSA-N	267.397	4.312	0	40	CIAB	
Cc1ccn2c(NC(C)(C)C)c(-c3ccc(O)cc3)nc2c1	416283	JYBYCPYURGJABT-UHFFFAOYSA-N	295.386	4.226	0	40	CIAB	
Cc1occc1C(=O)Nc1nc2ccc(Cl)cc2s1	476304	PFSGTZFYJSOBJW-UHFFFAOYSA-N	292.747	4.103	0	40	CIAB	
Cc1ccc(Cl)c(O[P@](C)(=O)Nc2ccccn2)c1	510170	YVGCVSLXOJODSR-IBGZPJMESA-N	296.694	4.357	0	40	CIAB	
COc1cccc(-c2nc(OC(C)C)c3ccccc3n2)c1	545737	ZARZTFGZHSVUIL-UHFFFAOYSA-N	294.354	4.093	0	40	CIAB	
Fc1ccc(-c2onc3ccc(-c4cc[nH]n4)cc23)cc1	1386048	CJZJMJOIVKUBPP-UHFFFAOYSA-N	279.274	4.024	0	40	CIAB	
CN(C)C(=S)SCc1ccc(Cl)cc1Cl	1615377	SFLHGHZIWZFGLO-UHFFFAOYSA-N	280.245	4.073	0	40	CIAB	
CCCCCc1ccnc(CC(=O)c2ccc(OC)cc2)c1	1685133	CAVOWSIKNRGNFP-UHFFFAOYSA-N	297.398	4.248	0	40	CIAB	
Cn1nc(C2CC2)c2c(C(F)F)cc(-c3ccccc3)nc21	2741267	FOYKVIRNRJRDTQ-UHFFFAOYSA-N	299.324	4.450	0	40	CIAB	
CCN(c1ccc(NC(=O)c2ccccc2)cc1)C(C)C	3346524	WIJPPZCXNMBVRV-UHFFFAOYSA-N	282.387	4.174	0	40	CIAB	
Cc1ccc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1	3548050	PVUBZLHCIMUHDR-UHFFFAOYSA-N	293.288	4.195	0	40	CIAB	
CCC[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccco1	4794945	NKBPMCHAIQQHOW-DYEKYZERSA-N	250.338	4.041	0	40	CIAB	
COc1ccc(/C=C/[C@@H]2Nc3ccccc3S2)cc1	5335276	NDVYCSAMSKZORC-YCABEKBOSA-N	269.369	4.252	0	40	CIAB	
CCc1ccc(NC(=O)NCc2ccc(Cl)cc2)cc1	5985138	WSVLJXKRNJCOSS-UHFFFAOYSA-N	288.778	4.224	0	40	CIAB	
CC(C)c1ccc(N[C@H](C)C(=O)Nc2ccccc2)cc1	7225096	YIJMNXLWNVYLBW-CQSZACIVSA-N	282.387	4.249	0	40	CIAB	
Nc1nc(-c2ccc(F)cc2)c(-c2ccccc2)s1	19927052	ODRBBNABEQSSNM-UHFFFAOYSA-N	270.332	4.198	0	40	CIAB	
Cc1cc([C@H](C)NCc2cccc(F)c2)c(C)s1	20473276	LYMMQMFBIOQMEO-NSHDSACASA-N	263.381	4.355	0	40	CIAB	
Cc1cc(C)cc(Nc2nc(=O)c3ccccc3s2)c1	21005831	ZMKJYLWSGPAOHM-UHFFFAOYSA-N	282.368	4.017	0	40	CIAB	
O=C(O)c1cc(-c2ccccc2)c2ccsc2c1	34111738	CVFZDQJHGURBSZ-UHFFFAOYSA-N	254.310	4.267	0	40	CIAB	
C[C@@H]1CCC[C@@H](NC(=O)CCCc2cccs2)[C@@H]1C	41780952	IYEFZBOCSMBWPC-UMVBOHGHSA-N	279.449	4.012	0	40	CIAB	
Cc1cc(C)c2c(c1)OCN(Cc1ccc(Cl)cc1)C2	55214624	FAKGOIOYBYRAMH-UHFFFAOYSA-N	287.790	4.309	0	40	CIAB	
FC(F)(F)c1ccc2nc(Br)ccc2c1	85399111	ZPBAXXIIGBQDGP-UHFFFAOYSA-N	276.055	4.016	0	40	CIAB	in-vitro
CC(C)n1ccnc1CNC(C1CCCC1)C1CCCC1	95462617	TXOZLDDPRAXAFA-UHFFFAOYSA-N	289.467	4.303	0	40	CIAB	
COC(=O)c1ccc(C(F)(F)F)c(-c2ccccc2)c1	96171910	HXWIHFMUGVISFV-UHFFFAOYSA-N	280.245	4.159	0	40	CIAB	
C[C@@]1(c2ccccc2)OCc2ccccc2-n2cccc21	98174882	NDYSKGYOFFEUGE-IBGZPJMESA-N	275.351	4.271	0	40	CIAB	
C/C(=C\c1cnc(-c2cccs2)s1)c1cnccn1	187648659	ZVABUPKPXBSKMR-JXMROGBWSA-N	285.397	4.222	0	40	CIAB	
Cc1cc(C)cc(NC(=S)NCCSC(C)(C)C)c1	225349959	JKYOKDYXJSIYCD-UHFFFAOYSA-N	296.505	4.122	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccc(C)cc1	1775996104	VBFAMJLFKSYYRP-IYBDPMFKSA-N	270.376	4.100	0	40	CIAB	
C[C@@]1(CCc2ccccc2)OC[C@H](c2ccccc2)O1	1686273	REVMJZVUQQFZRQ-QZTJIDSGSA-N	268.356	4.124	0	40	CIAB	
Cc1cc(C)c(C)c(C(=O)c2ccc(F)cc2)c1C	1712659	BJFLYHRIOLMICH-UHFFFAOYSA-N	256.320	4.290	0	40	CIAB	
O=C(Nc1cccc(F)c1)c1ccccc1C(F)(F)F	2168846	LXIZXQBTRQBHRA-UHFFFAOYSA-N	283.224	4.097	0	40	CIAB	
O=C(CCCCc1cccs1)Nc1ccccc1F	2728277	AUIKGCHIBMIXGE-UHFFFAOYSA-N	277.364	4.239	0	40	CIAB	
CCCCC1OCC2(CO1)[C@@H](C)C=C(C)C[C@@H]2C	4026018	QXTHORFXVRBFMN-FXQLRMTLSA-N	252.398	4.158	0	40	CIAB	biogenic
O[C@H](CCc1cccc(Cl)c1)c1cccs1	4050856	LOJVZEAIZJCGHX-GFCCVEGCSA-N	252.766	4.068	0	40	CIAB	
CC[C@@H](O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	5468962	STDYEKYNEUODDD-CQSZACIVSA-N	264.409	4.431	0	40	CIAB	
CCc1nc(=S)c2c3c(sc2[nH]1)C[C@@H](C)CC3	5677471	OCTFVDIOMYDMFH-ZETCQYMHSA-N	264.419	4.041	0	40	CIAB	
CCCCCNC(=O)Cc1coc2ccc3ccccc3c12	5703487	MEOCLYQNLULEGT-UHFFFAOYSA-N	295.382	4.435	0	40	CIAB	
CCC(C)(C)NCC(=O)Nc1ccccc1-c1ccccc1	9494814	OCRLXDKISCRPRT-UHFFFAOYSA-N	296.414	4.070	0	40	CIAB	
S=C(Nc1ccccc1)N1CCC[C@@H]2CCCC[C@H]21	16243535	CPAXTERNTZGGAS-DZGCQCFKSA-N	274.433	4.038	0	40	CIAB	
Oc1cccc(-c2nc3c(s2)Cc2ccccc2-3)c1	20433005	TVGQJQDHFQBUJK-UHFFFAOYSA-N	265.337	4.087	0	40	CIAB	
Cc1cc(C)c([C@@H](C)NC(=O)c2cccc(F)c2)cc1C	22540186	RVPVNQLYMHWGDL-CQSZACIVSA-N	285.362	4.242	0	40	CIAB	
Cc1ccc(C)c([C@H](C)NC(=O)CCc2ccc(F)cc2)c1	24959631	UGWCMMIHSUBLCD-HNNXBMFYSA-N	299.389	4.253	0	40	CIAB	
CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(C)c1	30848096	PQKQLUQSFCNGNT-GOSISDBHSA-N	297.398	4.408	0	40	CIAB	
O=C(Nc1ccccc1Cl)C(F)(F)c1ccccc1	36395321	JEDRZRVGFATRLB-UHFFFAOYSA-N	281.689	4.071	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)c2ccc(C)cc2)cc1	36623367	ALNIBEHZLQAMRJ-CQSZACIVSA-N	267.372	4.048	0	40	CIAB	
CC(=O)CCCCSc1ccccc1Br	37330988	MZFIRDAIZCWZAU-UHFFFAOYSA-N	287.222	4.301	0	40	CIAB	
CCCC(=O)Nc1cccc(CNCc2ccc(C)cc2)c1	47752862	VXVJFIRSXFRKGX-UHFFFAOYSA-N	296.414	4.023	0	40	CIAB	
CCCCN(C(=O)Nc1cccc(Cl)c1)C1CC1	48251162	OIWFZXDYVIEIAD-UHFFFAOYSA-N	266.772	4.136	0	40	CIAB	
C[C@@H](NC(=S)Nc1ccccc1)c1ccc2c(c1)CCC2	53536024	GKFKZOZCQLGACO-CYBMUJFWSA-N	296.439	4.223	0	40	CIAB	
COc1ccc([C@H](C)Sc2nncs2)cc1Cl	69777951	PUXAUULUNHLRKR-ZETCQYMHSA-N	286.809	4.053	0	40	CIAB	
CCCCN1CCC[C@@H]1c1cccnc1N[C@@H](C)CC	72213401	KEFNVNQXCGLYGE-GOEBONIOSA-N	275.440	4.229	0	40	CIAB	
COc1ccccc1[C@@H]1CCCCN1Cc1ccccc1	72221485	BOGDFPZEQFFVQG-SFHVURJKSA-N	281.399	4.422	0	40	CIAB	
Cc1cc(Oc2ccccc2)ncc1[C@H](O)c1ccccc1	72223158	SJJSTNIFPVNOGX-LJQANCHMSA-N	291.350	4.264	0	40	CIAB	
O=C(NC1CCCCC1)c1cc(-c2ccco2)cs1	72243242	NQUUNPJKPCSVHA-UHFFFAOYSA-N	275.373	4.071	0	40	CIAB	
Cc1ccc(C[C@H]2CCCN(C(=O)C[C@H](C)C3CC3)C2)cc1	84148780	GMYDZVSPARYDOH-FUHWJXTLSA-N	299.458	4.212	0	40	CIAB	
Clc1cccc(-c2noc(-c3cccnc3Cl)n2)c1	89262757	BQMIOTNRJPBSSI-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
CCN(c1ccc(NC(=O)/C=C(\C)C2CC2)cc1)C(C)C	97210945	OXECAOUBRWWTHI-WYMLVPIESA-N	286.419	4.216	0	40	CIAB	
CC(=O)Nc1ccccc1SCc1ccccc1F	409176635	TZBATUXVOXOTLF-UHFFFAOYSA-N	275.348	4.076	0	40	CIAB	
COc1ccc(C(Cl)(Cl)c2ccc(OC)cc2)cc1	339329	MBBYUMQNRYHRHH-UHFFFAOYSA-N	297.181	4.383	0	40	CIAB	
COc1ccccc1Nc1nc2ccccc2n1C(C)C	513205	DMHIOQWMBLVRBP-UHFFFAOYSA-N	281.359	4.369	0	40	CIAB	
Fc1ccc2nncc(SCc3ccccc3)c2c1	1693160	MVOOIFIABJDQGI-UHFFFAOYSA-N	270.332	4.061	0	40	CIAB	
Cc1cc(C)cc(C(=O)c2cccc(CN3CCCC3)c2)c1	2515071	FWOVCLBSUYJNAF-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
CC1(C)[C@@H](C=Cc2ccccc2)CC[C@]1(C)C(=O)O	3846019	JHNAXAWXCMJBGR-WMLDXEAASA-N	258.361	4.227	0	40	CIAB	biogenic
Cc1cc(Nc2ccc(F)cc2)n(-c2ccccc2)n1	4218694	BBNMDFZVJNRUMT-UHFFFAOYSA-N	267.307	4.063	0	40	CIAB	
COc1ccccc1/C=C/c1ccc2ccccc2n1	4817582	CRKXXGYVXSKYIV-ACCUITESSA-N	261.324	4.414	0	40	CIAB	
CCc1cc(C(=O)N[C@H](C)c2ccccc2)sc1C	5173701	WKUFLZIQRUNRIT-LLVKDONJSA-N	273.401	4.110	0	40	CIAB	
C[C@H](CC(=O)Nc1cc(F)ccc1F)c1ccccc1	5676600	BOXKUHCUSBHXBE-LLVKDONJSA-N	275.298	4.097	0	40	CIAB	
CCc1ccc2c(CC(=O)N[C@@H]3CCCC[C@@H]3C)coc2c1	8275801	XMAYRLNYDITYRP-SUMWQHHRSA-N	299.414	4.233	0	40	CIAB	
CC(C)Oc1ccccc1C(=O)Nc1ccc(Cl)cc1	14663950	WKIGKDYUWNVKOC-UHFFFAOYSA-N	289.762	4.380	0	40	CIAB	
CCC(C)(C)c1ccc(OCC[C@H]2CCCCN2)cc1	20221564	XFZFFHYJACKBFM-MRXNPFEDSA-N	275.436	4.285	0	40	CIAB	
Cc1ccc(NC(=O)Cc2cccs2)cc1C(F)(F)F	23175223	FDFLSYBCZFFESR-UHFFFAOYSA-N	299.317	4.257	0	40	CIAB	
Oc1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1	34536300	YGDVTBZQPRZRHT-UHFFFAOYSA-N	273.641	4.126	0	40	CIAB	
CCC[C@@H](C)NC(=O)Nc1c(C)cc(C)cc1Cl	40023784	WIQDFSBSZIHWGQ-LLVKDONJSA-N	268.788	4.267	0	40	CIAB	
Clc1cc(-c2ccccc2)ccc1O[C@H]1CCCNC1	42774981	JTINBSZSPDXTEV-HNNXBMFYSA-N	287.790	4.138	0	40	CIAB	
O=C(O)CCc1ccc(-c2cccc(Cl)c2Cl)o1	53994083	PSEBJKKHENVCPS-UHFFFAOYSA-N	285.126	4.271	0	40	CIAB	
O=C(c1cc(Br)cs1)C1CCCCC1	70652548	SEHACPYRPUEYHD-UHFFFAOYSA-N	273.195	4.274	0	40	CIAB	
Cc1cc([C@@H]2CCCN2Cc2ccccc2)cnc1S	72218249	RCCGEHJVOKVJCE-INIZCTEOSA-N	284.428	4.016	0	40	CIAB	
Cc1cc([C@H]2CCCN2C(=O)c2ccccc2)c[nH]c1=S	72218268	GFUNHIMEWZEKSJ-OAHLLOKOSA-N	298.411	4.030	0	40	CIAB	
CSc1ccc(NC(=O)N2C[C@@H](C)CC[C@@H]2C)cc1	89922703	FNKMWBUVQBXGSS-RYUDHWBXSA-N	278.421	4.061	0	40	CIAB	
COc1cccc([C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)c1O	100413198	YPUMYHHWYPOEPH-BNLOLNQZSA-N	260.377	4.331	0	40	CIAB	
Cc1ccc(CN[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)s1	195530825	PKKNCFQHEHWILZ-JGGQBBKZSA-N	263.450	4.361	0	40	CIAB	
CCCNCc1c(C)[nH]c2ccc(O[C@H](C)CC)cc12	223767402	GHKSWRKICMAUKT-GFCCVEGCSA-N	274.408	4.153	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2c(C)cccc2C)c1	385062	UVLGBYAOIKKOOQ-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
Clc1ccc([C@@H]2NN=C(c3ccccc3)S2)cc1	2918404	FJPCKWLGUUDTOP-CQSZACIVSA-N	274.776	4.037	0	40	CIAB	
C[C@H](C1CC1)N(Cc1ccccc1)C(=O)c1cccc(F)c1	3135468	OZWWJMOVEAHBLR-CQSZACIVSA-N	297.373	4.267	0	40	CIAB	
COc1cccc2c3c(c(C)nc12)CCN3c1ccccc1	4051000	JOXFOVKOHKFZNG-UHFFFAOYSA-N	290.366	4.246	0	40	CIAB	
CC[C@H](O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	5468124	STDYEKYNEUODDD-AWEZNQCLSA-N	264.409	4.431	0	40	CIAB	
Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)ccc12	5783174	OWKSSVUXUJDVCN-UHFFFAOYSA-N	285.350	4.396	0	40	CIAB	
O=Cc1cccn1-c1ccc(Oc2ccccc2)cc1	8701930	VLIJKISTLBDLRR-UHFFFAOYSA-N	263.296	4.082	0	40	CIAB	
Cc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)s1	12923892	ZPXLZUKVXIBROB-KPKJPENVSA-N	275.760	4.203	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H](C)c2ccc(C)cc2)cc1	13816045	AKIZURBPNCWMCC-CQSZACIVSA-N	284.428	4.351	0	40	CIAB	
Cc1cccc(NC(=S)Nc2cc(F)ccc2C)c1	13840358	LGOXJPATZJUMHX-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1cc(C)cc(C)c1	14022450	AQNHFEYGIFVSGY-GOSISDBHSA-N	297.398	4.408	0	40	CIAB	
CCOP(=O)(/C=C(/Cl)c1ccccc1)OCC	17327891	VZJDFIKGZLQPMF-ZRDIBKRKSA-N	274.684	4.490	0	40	CIAB	
Nc1ccc2nc(-c3c(Cl)cccc3Cl)oc2c1	34940017	UEQCSTHMULACCH-UHFFFAOYSA-N	279.126	4.384	0	40	CIAB	
CCc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1	44844808	QZYWCWWACOVMHT-UHFFFAOYSA-N	276.286	4.171	0	40	CIAB	
Cc1[nH]c2ccccc2c1CCc1nc2ccccc2[nH]1	57326646	XUOUSRXJHUVRBB-UHFFFAOYSA-N	275.355	4.138	0	40	CIAB	
CCN1CCCC[C@H]1c1cccnc1N(C)c1ccccc1	72214275	FVPVOARHOGYRLX-SFHVURJKSA-N	295.430	4.396	0	40	CIAB	
Cc1cccc2c1N[C@@H](c1csc3ccccc13)NC2=O	75673467	WDVBESTXOXMWQD-MRXNPFEDSA-N	294.379	4.064	0	40	CIAB	
O=c1c2c([nH]c3ccc(Oc4ccccc4)cc13)CCCC2	82164688	RXKPXDOWWLSZHO-UHFFFAOYSA-N	291.350	4.199	0	40	CIAB	in-vitro
CCCCOc1ccc(C(=O)C(F)(F)F)cc1Cl	95732850	BONONKGNOKHAIR-UHFFFAOYSA-N	280.673	4.264	0	40	CIAB	
Cc1cc(C(=O)c2c(C)ccc3ccccc23)ccc1N	161106163	MYMUKFXWZBBZKY-UHFFFAOYSA-N	275.351	4.270	0	40	CIAB	
Cc1c(Cl)cccc1C(=O)Cc1cccs1	219710653	RLPULESDLYICJK-UHFFFAOYSA-N	250.750	4.135	0	40	CIAB	
Cc1ccc(OCC(=O)NC(C)(C)CC(C)(C)C)cc1C	224140318	QFFMBMYQTULQFI-UHFFFAOYSA-N	291.435	4.013	0	40	CIAB	
Cc1ccc(CCCNC(=S)Nc2cccc(C)c2)cc1	225386266	HUETYMWKPJVWTH-UHFFFAOYSA-N	298.455	4.223	0	40	CIAB	
CN[C@@H]1CC2(CCCCC2)c2sc(Cl)cc21	239563067	SGTOWJKIHJQCSF-SNVBAGLBSA-N	255.814	4.268	0	40	CIAB	
O=C(COc1ccccc1)c1cccc(F)c1C(F)(F)F	575243020	SNERKYNZMSBBGU-UHFFFAOYSA-N	298.235	4.106	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccccn1	243657	OBXNETSOBYKZFV-FNORWQNLSA-N	293.153	4.040	0	40	CIAB	
COc1ccc(C(c2ccc(OC)cc2)C(C)C)cc1	1438373	AAIMXWKRWRKLOT-UHFFFAOYSA-N	270.372	4.492	0	40	CIAB	
Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl	1842659	QDNMBJXNLJFNHT-UHFFFAOYSA-N	261.708	4.090	0	40	CIAB	in-man
Cc1ccccc1CCC(=O)c1cc(F)cc(F)c1	2516404	QVYABUASVYJHLY-UHFFFAOYSA-N	260.283	4.089	0	40	CIAB	
C[C@]12CCc3c(ccc4cc(O)ccc34)[C@]1(C)CCC2=O	3844062	NCFNXKVMYSAZRT-RBUKOAKNSA-N	280.367	4.119	0	40	CIAB	biogenic
CCCCn1c(CCCN2CCCCC2)nc2ccccc21	5235837	FLVARJFOIVIKSA-UHFFFAOYSA-N	299.462	4.255	0	40	CIAB	
c1ccc(-c2csc3nnc(-c4ccccc4)n23)cc1	5604582	JPDIWCWKAINQIY-UHFFFAOYSA-N	277.352	4.125	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(F)c(F)c2)cc1F	7351426	UHPLDFGYENHETH-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
O=C(O)[C@H](Oc1cc(Cl)ccc1Cl)c1ccccc1	11798512	KPQSCXHTLWZXOP-CYBMUJFWSA-N	297.137	4.198	0	40	CIAB	
COc1ccc(NC(=O)/C=C/c2ccc([C@@H]3C[C@H]3C)o2)cc1	12807418	IWTRYLXICOVLSB-GJXPDMNVSA-N	297.354	4.064	0	40	CIAB	
CCCCc1ccc(C(=O)Cc2ccccc2)cc1	15441662	JYAXAFDZHHQQAC-UHFFFAOYSA-N	252.357	4.455	0	40	CIAB	
CCc1ccc(NC(=O)[C@@H]2C[C@H](C)Nc3ccccc32)cc1	20027727	XPXOFNZOAOCDHE-SUMWQHHRSA-N	294.398	4.175	0	40	CIAB	
Cc1ccccc1CN(C)C(=O)C12CC3CC(CC(C3)C1)C2	21923516	PHWWVXCJCRZZLI-UHFFFAOYSA-N	297.442	4.170	0	40	CIAB	
c1ccc(-c2cc(CNC3CCCCCC3)no2)cc1	38956095	LLZDWZDSSWBJLC-UHFFFAOYSA-N	270.376	4.154	0	40	CIAB	
Cc1ccc(NC(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1F	40098028	SWAYFIWAURAFQO-KGLIPLIRSA-N	290.382	4.178	0	40	CIAB	
Cc1ccc(-c2cc(-c3ccccc3F)nc(N)n2)c(C)c1	71977982	HQVIOROBYUARBF-UHFFFAOYSA-N	293.345	4.149	0	40	CIAB	
CN(c1ccc(Br)cc1F)C1CCCCC1	95915671	IUJFRDLCTZSXMD-UHFFFAOYSA-N	286.188	4.357	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)Cc2ccc(C)c(C)c2)cc1	225701488	GFDOSTKIHHZCKN-INIZCTEOSA-N	295.426	4.286	0	40	CIAB	
CC[C@H](C)n1c(Cc2ccc(C)cc2)ccc1C(=O)O	226029543	SKQKXEBKEPTHFD-ZDUSSCGKSA-N	271.360	4.057	0	40	CIAB	
FC(F)c1cc(Br)cc(C(F)F)c1	238604926	VRYYCEFBCICHNG-UHFFFAOYSA-N	257.024	4.324	0	40	CIAB	
CCOc1ccc(Cl)cc1C(=O)Nc1ccccc1F	408585790	IPNIRNHMZRYTLD-UHFFFAOYSA-N	293.725	4.130	0	40	CIAB	
O=C(Nc1cccc2ccccc12)c1ccc2cnncc2c1	408976298	FFRUFHVLAGCTCT-UHFFFAOYSA-N	299.333	4.035	0	40	CIAB	
Cc1nc(N(C)Cc2ccccc2)c2c(C)c(C)sc2n1	215555	NOMBFJVJHLRNSQ-UHFFFAOYSA-N	297.427	4.253	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@]23CC[C@](C)(C(=O)C2)C3(C)C)c1	352763	CGINQCKCKRHAPU-MOPGFXCFSA-N	299.414	4.027	0	40	CIAB	
Clc1ccc2c(c1)[C@@H]1Oc3ccc(Cl)cc3[C@H](O2)O1	1722109	NSYIKSKALQNFGY-ZIAGYGMSSA-N	295.121	4.492	0	40	CIAB	
COc1ccc2cc(C3=CCC[C@@]3(C)C(=O)O)ccc2c1	2043983	WWXNQHOSLAYQII-GOSISDBHSA-N	282.339	4.117	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1cccc(Cl)c1	2181296	GWZDIENZNTZJOA-LLVKDONJSA-N	253.773	4.495	0	40	CIAB	
Cc1cc(C)cc(CCC(=O)c2cccc(C)c2)c1	2517681	MSSXBVOGXSAEHB-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Nc1cc(C(F)(F)F)ccc1NC1CCCCC1	3300899	RPQKUIICGJFQRQ-UHFFFAOYSA-N	258.287	4.032	0	40	CIAB	in-vitro
O=C(Nc1cccc(Oc2ccccc2)c1)c1ccncc1	6558216	IIMZXSOOTVUBEQ-UHFFFAOYSA-N	290.322	4.126	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H](C)CCc2ccccc2)cc1	7528367	LTJFDHBANIGUTQ-HNNXBMFYSA-N	298.455	4.303	0	40	CIAB	
Cc1ccc(C(=O)OCc2cccc(Cl)c2)cc1	8372257	KMZQXXYWTRVZKJ-UHFFFAOYSA-N	260.720	4.005	0	40	CIAB	
COc1ccccc1NC(=O)/C=C/c1cc2ccccc2o1	9315395	ZTNZCLAABQZQLK-ZHACJKMWSA-N	293.322	4.093	0	40	CIAB	
N[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	11604177	CNGJATYAZKMMIN-CQSZACIVSA-N	266.171	4.236	0	40	CIAB	
C[C@H]1CCCN(C(=O)c2ccccc2Nc2ccccc2)C1	12610172	TXXBMRMDRAAZJS-HNNXBMFYSA-N	294.398	4.302	0	40	CIAB	
O[C@@]12OC3=C(CCCC3)C[C@H]1CCCCN2c1ccccc1	12653818	JPFRCXJLWIEGIT-VQIMIIECSA-N	299.414	4.188	0	40	CIAB	biogenic
Cc1cccc(-c2ccccc2C(=O)NCc2ccco2)c1	12814021	TYEWFEQKQGISIC-UHFFFAOYSA-N	291.350	4.185	0	40	CIAB	
Cc1ccccc1[C@@H]1SCc2nc3ccccc3n21	13216654	ZTMUGRMOFPWTFX-INIZCTEOSA-N	266.369	4.138	0	40	CIAB	
CCC1CCC(NC(=O)Nc2ccc(C)c(F)c2)CC1	13320241	UTDWHCZRYUIPFO-UHFFFAOYSA-N	278.371	4.224	0	40	CIAB	
Cc1nc2c(-c3cccs3)c(C)nn2c(Cl)c1C	13564273	GAKVROVTXBDIMY-UHFFFAOYSA-N	277.780	4.036	0	40	CIAB	
O=C(N[C@@H]1CCSc2c(F)cccc21)C1CCCCC1	15590204	RGABPYACWFTPKR-CQSZACIVSA-N	293.407	4.059	0	40	CIAB	
C[C@@]12CC3CC(NC(=O)c4cccs4)(C1)C[C@](C)(C3)C2	16605677	AGFYOYSHEIXURD-TWDRJXRQSA-N	289.444	4.227	0	40	CIAB	
C[C@@H](CNC(=O)Nc1cccc(Cl)c1)c1ccccc1	18180614	VJVDAZFUZBQEAF-LBPRGKRZSA-N	288.778	4.265	0	40	CIAB	
O=NN1CCC(C(c2ccccc2)c2ccccc2)CC1	32936405	HTRHCZYJYNZDLQ-UHFFFAOYSA-N	280.371	4.212	0	40	CIAB	
COc1ccc(C(=O)c2c(Cl)cccc2Cl)cc1F	35423980	UJGSBYGBWSVNHR-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
C[C@H](Nc1ccc2[nH]ncc2c1)c1cc2ccccc2o1	36989492	YJUADFAJQXLSDX-NSHDSACASA-N	277.327	4.482	0	40	CIAB	
Cc1ccsc1C(=O)N[C@@H](C)c1ccc(Cl)s1	40074655	FPEVOPZXOZQZQC-QMMMGPOBSA-N	285.821	4.262	0	40	CIAB	
Cc1cc(F)cc(C(=O)c2ccc(Br)cc2)c1	43210183	QKLWBTULIRZEJY-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
Brc1ccc(-c2cncc3ccccc23)nc1	45028440	JTYRNQDDKWKZLP-UHFFFAOYSA-N	285.144	4.059	0	40	CIAB	
CSc1ccc(Nc2nc3ccccc3o2)cc1	48552620	WRPSRQFEYLEOSP-UHFFFAOYSA-N	256.330	4.293	0	40	CIAB	
CCc1ccc2nc(-c3ccc(N)cc3)sc2c1	58538508	ILMAEOWQJKHLDQ-UHFFFAOYSA-N	254.358	4.108	0	40	CIAB	
Cc1cc(C)c(NC(=O)C2C(C)(C)C2(C)C)c(C)c1	68740791	MPWVAEMCDSJZOL-UHFFFAOYSA-N	259.393	4.233	0	40	CIAB	
COc1cccc(OC)c1[C@@H]1CCCN1Cc1ccccc1	72221409	CYYZASICFWQTOO-INIZCTEOSA-N	297.398	4.041	0	40	CIAB	
Cc1ccc(C)c2c(C)c(C(=O)N(C)[C@@H](C)C3CC3)oc12	84147893	CHQYDWDGCBKFKT-ZDUSSCGKSA-N	285.387	4.229	0	40	CIAB	
Cc1ccc(-c2cc(Br)ccc2Cl)nc1	91692468	GDUOOIWZQUOCTG-UHFFFAOYSA-N	282.568	4.473	0	40	CIAB	
C[C@H](NC(=O)/C=C/c1ccccc1)c1ccc2c(c1)CCC2	223149268	DPTUZTJGXJZURM-VOMSXAGXSA-N	291.394	4.066	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)[C@@H](C)Sc1ccccc1	223409529	RPBUNNDRJQLIDS-CABCVRRESA-N	293.476	4.500	0	40	CIAB	
Fc1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1	40862	BVDKKAZNICBEHP-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
Cc1sc(NC(=O)C(C)(C)C)nc1-c1ccccc1	149138	KYZVVIJWWSZLET-UHFFFAOYSA-N	274.389	4.103	0	40	CIAB	
CCC[C@H]1c2ccc(O)cc2C[C@H]1c1ccc(O)cc1	1666289	YSUQTUUTWJGDMW-ROUUACIJSA-N	268.356	4.321	0	40	CIAB	
CCC(CC)(c1ccc(O)cc1)C1CCC(C)(O)CC1	1707483	HWKQDNAZWRWDLC-UHFFFAOYSA-N	276.420	4.391	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1cccc2cccnc12	2061824	XKYJVKIACYPLPE-ZDUSSCGKSA-N	270.376	4.390	0	40	CIAB	
CC(C)(C)C1CCC(C(=O)Nc2ccccc2)CC1	2654926	FZJXQMQLHZCSIG-UHFFFAOYSA-N	259.393	4.478	0	40	CIAB	
O=C(CC1CCCC1)Nc1cccc2ccccc12	3549111	VEKREQPUTCOCBZ-UHFFFAOYSA-N	253.345	4.359	0	40	CIAB	
C[C@H]1C[C@H](C)CN(CCCSc2ccccc2)C1	4568483	NAHGSCRAUMNHIA-GJZGRUSLSA-N	263.450	4.147	0	40	CIAB	
CC[C@]1(c2ccccc2)SCC(c2ccccc2)=NC1=O	5599451	GVBGICSSPRFALD-GOSISDBHSA-N	295.407	4.055	0	40	CIAB	
CSc1nccc(Oc2cccc(C(F)(F)F)c2)n1	5721434	AJGXZYXSVJUKBU-UHFFFAOYSA-N	286.278	4.010	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cccc(C(F)(F)F)c2)cc1	6300056	BAOBCYPGAHXPPJ-UHFFFAOYSA-N	293.288	4.195	0	40	CIAB	
Cc1[nH]c2ccc(C(=O)Nc3ccc(F)cc3)cc2c1C	6669785	XNKSLFPEENPXKQ-UHFFFAOYSA-N	282.318	4.176	0	40	CIAB	
Cc1ccc(NC(=O)Cn2ccc3ccccc32)cc1Cl	6755344	FKVBVYCILNJYBD-UHFFFAOYSA-N	298.773	4.242	0	40	CIAB	
Cc1c(-c2ccc(F)cc2)n[nH]c1-c1ccc(F)cc1	12357835	COAFAPZNHYXAHD-UHFFFAOYSA-N	270.282	4.330	0	40	CIAB	
Cc1ccc([C@H](C)NC(=S)Nc2cccc(C)c2)cc1	13816058	FDJVVZPHHDEWRV-AWEZNQCLSA-N	284.428	4.351	0	40	CIAB	
CCCC(=O)Nc1ccc2oc(Cc3ccccc3)nc2c1	16637209	AXDYCDXPMKCQRH-UHFFFAOYSA-N	294.354	4.157	0	40	CIAB	
Cc1c(N)cccc1C(=O)Nc1ccc(Cl)c(Cl)c1	19270172	KQIIRBQVOORFBP-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Clc1cccc(Cl)c1CNc1cccnc1	19884508	TXZZZXBTTJKIHL-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
Cc1ccc([C@@H]2NCCc3c2[nH]c2ccc(Cl)cc32)cc1	19957854	HXOMGWYMKDFJHO-KRWDZBQOSA-N	296.801	4.365	0	40	CIAB	
Cc1ccc(C)c(CC(=O)N[C@H](C)c2cc(C)ccc2C)c1	20038028	RNLAACNMJLFSAR-QGZVFWFLSA-N	295.426	4.340	0	40	CIAB	
C[C@@H](NCc1ccncc1)c1cccc2ccccc12	20136827	NKSMAGIFIGLYEB-CQSZACIVSA-N	262.356	4.086	0	40	CIAB	
CCc1c(C=O)c(C)n(-c2cccc(Cl)c2)c1C	22122262	KQWMGULXSQJKID-UHFFFAOYSA-N	261.752	4.122	0	40	CIAB	
Cc1ccc(-n2nc(-c3ccccc3C)nc2Cl)cc1	22125275	ZBCUTYVXFCRPNZ-UHFFFAOYSA-N	283.762	4.205	0	40	CIAB	
C[C@H](NC(=O)/C=C/c1ccsc1)c1ccc(Cl)s1	32037722	QBAZYXONTXOFPK-MAHOQKISSA-N	297.832	4.354	0	40	CIAB	
O=C(NCC1CCCCC1)N[C@H](c1ccccc1)C1CC1	32862617	VPXMUMCZMKYRLQ-QGZVFWFLSA-N	286.419	4.017	0	40	CIAB	
COc1ccc2c(C)cc(SCc3ccncc3)nc2c1	36242342	KDSBCBZGTWGBDR-UHFFFAOYSA-N	296.395	4.239	0	40	CIAB	
CC1=CC(C)(C)Nc2ccc(Br)cc21	38526349	GQPOSFWEURXXNF-UHFFFAOYSA-N	252.155	4.057	0	40	CIAB	
O=C(c1ccccc1)N(Cc1ccsc1)Cc1ccco1	44225634	NCDOBWQLTHINEC-UHFFFAOYSA-N	297.379	4.184	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)c1ccc(C)c(F)c1	55199522	MRCWMGGGMQRULG-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@H]1CCC[C@H](C(F)(F)F)C1	73318373	GUCYLBIELYGHCA-RNJOBUHISA-N	291.357	4.145	0	40	CIAB	
Cc1cc2[nH]c(-c3cc(Cl)ccc3N)nc2cc1Cl	73634814	FPVMPFNAPBQCJP-UHFFFAOYSA-N	292.169	4.427	0	40	CIAB	
Cc1ccsc1CNC(=O)Nc1ccc(F)cc1Cl	96130020	CNWFRDVTDTWHHS-UHFFFAOYSA-N	298.770	4.171	0	40	CIAB	
COCCSCc1sc2ccccc2c1Cl	195540493	JWUFERFIOVMHON-UHFFFAOYSA-N	272.822	4.434	0	40	CIAB	
Clc1cccc2cc([C@H]3CN4CCC3CC4)sc12	209779733	LDFJGLARWKYIKE-LBPRGKRZSA-N	277.820	4.364	0	40	CIAB	
CCOc1cc(CN[C@@H](C)CC)ccc1OC1CCCC1	225157403	FIICZIQQGSZQSZ-AWEZNQCLSA-N	291.435	4.295	0	40	CIAB	
CC[C@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H](C)C(C)C	225218256	KQJYWWLWLFCHCZ-FZMZJTMJSA-N	299.867	4.371	0	40	CIAB	
Cc1ccc([C@H](C)NC(=S)Nc2cccc(C)n2)c(C)c1	225479090	ANSIZKSAIYUUFF-AWEZNQCLSA-N	299.443	4.054	0	40	CIAB	
CC[C@@H](CNC(=S)Nc1ccccc1)Cc1ccccc1	225629061	LKKSMPZCBHLMNA-OAHLLOKOSA-N	298.455	4.242	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)Cc2ccc(C)c(C)c2)cc1	225701465	GFDOSTKIHHZCKN-MRXNPFEDSA-N	295.426	4.286	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1Cl	251165588	URMVEZYCLZHSGE-COPLHBTASA-N	294.851	4.123	0	40	CIAB	
COc1cc2c(cc1NC(=O)c1cccc(C)c1)CCCC2	408926323	MNCIFYMHGXVSHR-UHFFFAOYSA-N	295.382	4.135	0	40	CIAB	
COc1cc(C(=O)C2CCCC2)c(Cl)cc1Cl	575361410	BDUKCGQLRLSWGA-UHFFFAOYSA-N	273.159	4.375	0	40	CIAB	
Fc1cc(OCc2ccccc2)ccc1C(F)F	575628862	DWRWMUOECSFSGF-UHFFFAOYSA-N	252.235	4.342	0	40	CIAB	
CC(C)c1c(-c2ccccc2)[nH]c2cccc(F)c2c1=O	685938183	FDLVJMIGGRJPPH-UHFFFAOYSA-N	281.330	4.458	0	40	CIAB	
CC[C@@]1(C)Nc2ccccc2-c2nc3ccccc3n21	539168	UWODESWYZAOQRO-KRWDZBQOSA-N	263.344	4.212	0	40	CIAB	
CCC(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12	560730	RSLLQGDDMQLCCI-UHFFFAOYSA-N	281.330	4.421	0	40	CIAB	
S=C(Nc1ccc(Br)cc1)c1ccccc1	1272300	UWCIDBQOEBGFAX-UHFFFAOYSA-N	292.201	4.237	0	40	CIAB	
Cc1ccc2nc(-c3ccccc3)nc(Cl)c2c1	2527408	VCGIADQFYSVVNQ-UHFFFAOYSA-N	254.720	4.259	0	40	CIAB	
CC(C)c1cc(C(=O)Nc2cc(Cl)ccc2Cl)no1	3908812	ZAQPHIJOGKYBMG-UHFFFAOYSA-N	299.157	4.357	0	40	CIAB	
c1ccc(C2(c3ccccc3)O[C@H]3[C@H]4CC[C@H](C4)[C@H]32)cc1	5049437	KSKJPJGJOXFELM-OHQAAIJDSA-N	276.379	4.375	0	40	CIAB	
C[C@H]1CCc2cc(F)ccc2N1C(=O)CCc1ccccc1	5529436	FHPFRODQCIQTRJ-AWEZNQCLSA-N	297.373	4.126	0	40	CIAB	
C[C@@H]1CC[C@@H]2CCCC[C@@H]2N1C(=O)/C=C/c1ccccc1	6468270	FFOSLJIBAQHXNZ-ADMSATHMSA-N	283.415	4.270	0	40	CIAB	
C[C@@H]1CCC[C@@H](NC(=S)Nc2ccc(Cl)cc2)[C@@H]1C	6764080	KJNPFURYECCRBI-JTNHKYCSSA-N	296.867	4.451	0	40	CIAB	
O=C(O)c1ccc(Oc2cc(Cl)ccc2Cl)cc1	11945680	RSGNBOAPUFISKG-UHFFFAOYSA-N	283.110	4.484	0	40	CIAB	
Clc1ccc([C@H]2SCc3nc4ccccc4n32)cc1	13220098	IKOAISDPONXJQG-OAHLLOKOSA-N	286.787	4.483	0	40	CIAB	
Cc1ccccc1NC(=S)Nc1cc(F)cc(F)c1	17515662	TUZVWTPFFISVKL-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
Cc1ccc(NC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1	19075255	QXPUIJHWGHPMND-CRAIPNDOSA-N	286.419	4.428	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(N)c1	20343531	AVUVFLVBVKZUQR-UHFFFAOYSA-N	282.387	4.127	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1F)N1CCc2ccccc21	20533704	YRPLITBMIVFGPA-UHFFFAOYSA-N	290.725	4.074	0	40	CIAB	
CC(C)(C(=O)Nc1ccccc1Cl)c1ccccc1	26511396	DSAKHWQNXLHXRU-UHFFFAOYSA-N	273.763	4.256	0	40	CIAB	
C[C@@H](Sc1ccccc1)C(=O)NC1CCCCCCC1	31866509	QUDSJNJYDLDXBD-CQSZACIVSA-N	291.460	4.396	0	40	CIAB	
Cc1ccc(S[C@@H](C)C(=O)NC2CCCCCC2)cc1	31866821	VMDZZXBJORQWFS-AWEZNQCLSA-N	291.460	4.315	0	40	CIAB	
COc1ccc(Nc2nc(-c3cccc(N)c3)cs2)cc1	33501175	YDNWAJQOBPQRQX-UHFFFAOYSA-N	297.383	4.145	0	40	CIAB	
C[C@@H](NC(=O)Nc1ccc2c(c1)CCC2)c1cccs1	40023917	SGSUEABLBWGTML-LLVKDONJSA-N	286.400	4.120	0	40	CIAB	
O=C([C@@H]1CC=CCC1)N(C1CC1)[C@@H]1CCc2ccccc21	40155090	HHCFVICEUQUSNA-CRAIPNDOSA-N	281.399	4.021	0	40	CIAB	
CCCN(Cc1ccccc1)C(=O)CCc1cccs1	40162084	VMKULABWEIFGQG-UHFFFAOYSA-N	287.428	4.120	0	40	CIAB	
Cc1ccc([C@H](O)c2ccc3ccccc3c2)s1	40242250	UMLNFYKXSHZZIY-MRXNPFEDSA-N	254.354	4.291	0	40	CIAB	
CC[C@@H](C)c1ccc(OCC2CCNCC2)c(Cl)c1	42775076	QTEHUYQWZMIRTF-GFCCVEGCSA-N	281.827	4.232	0	40	CIAB	
O=C(c1ccccc1)[C@H](c1ccccc1)N1CCCCC1	57599094	YNLPWDOOECMWIQ-SFHVURJKSA-N	279.383	4.097	0	40	CIAB	
C[C@@H]1CC(C)(C)O[C@@H](c2ccc(Br)cc2)O1	62720634	SEXWVOHXTNRVCG-SKDRFNHKSA-N	285.181	4.052	0	40	CIAB	
Cc1ccc(CNCc2cccc(Cl)c2)cc1F	70160131	AYJSJGKLVWTGBT-UHFFFAOYSA-N	263.743	4.077	0	40	CIAB	
Cc1cc(CSCc2cc(-c3ccccc3)on2)no1	71804953	IBUPDDFKDIPPJQ-UHFFFAOYSA-N	286.356	4.071	0	40	CIAB	
COc1ccc2cc(C(=O)c3ccccc3OC)ccc2c1	95917111	JFEWSRXZAOQVSF-UHFFFAOYSA-N	292.334	4.088	0	40	CIAB	
CCCCn1c(O)c(C(C)=O)c2cc(Cl)ccc21	96026266	UHSFUWXNIOZNMC-UHFFFAOYSA-N	265.740	4.003	0	40	CIAB	
CC(C)[C@@H]1CCc2ccccc2N1C(=O)c1ccccc1	97019984	QQGJIZYXCPIHGN-KRWDZBQOSA-N	279.383	4.304	0	40	CIAB	
Cc1ccc(SCCN2CCC[C@H]2c2ccc[nH]2)cc1	97020415	WCKMWIQPGWKGHD-KRWDZBQOSA-N	286.444	4.252	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2	103512093	ZGKJTZMDGQQKFO-GMXVVIOVSA-N	263.768	4.023	0	40	CIAB	
CC(=O)O[C@@]1(C)CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@H]3C	105363577	HQKQRXZEXPXXIG-LLLJDESDSA-N	264.409	4.181	0	40	CIAB	biogenic
Cc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1	60706	WJRQIBZWZOPRMN-UHFFFAOYSA-N	281.399	4.223	0	40	CIAB	
Cc1ccc(CSc2cnc(C(C)(C)C)nc2)cc1	166492	BDHMORLTTRGWMX-UHFFFAOYSA-N	272.417	4.375	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1	341325	WLXZZQDJPWEJAR-UHFFFAOYSA-N	269.344	4.035	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2ccc(F)cc2C)c1	3503955	VAOSLWIINNURIV-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
c1ccc(CN2CCC[C@@H](c3ccccc3)C2)cc1	4122126	QMADAVRWWKURQT-GOSISDBHSA-N	251.373	4.066	0	40	CIAB	
C=CC(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@H]1C	4560616	XXFFHHQQHQUROQ-RHSMWYFYSA-N	292.382	4.151	0	40	CIAB	
CCCC[C@H](CC)c1nnc(NC(=O)CC(C)C)s1	5421237	JPFJQLAONSCIRU-NSHDSACASA-N	283.441	4.207	0	40	CIAB	
CCOc1ccccc1C(=O)Nc1ccc(C)cc1Cl	5637274	XUFYGOPKZVHDGD-UHFFFAOYSA-N	289.762	4.299	0	40	CIAB	
CCOc1ccc(NCc2cccc(Cl)c2)cc1	6870453	SZFMMQOMFLBOMX-UHFFFAOYSA-N	261.752	4.351	0	40	CIAB	
CC[C@@H]1CCc2sc(C(=O)NCCC(C)C)cc2C1	7652410	GGPCHULKHOXQCT-GFCCVEGCSA-N	279.449	4.039	0	40	CIAB	
Cc1ccsc1-c1nc2cnccn2c1NC1CCCC1	12113825	NSNPIXKGGQZRCP-UHFFFAOYSA-N	298.415	4.121	0	40	CIAB	
CCSc1ccccc1C(=O)Nc1cccc(C(C)=O)c1	12567365	FOQLYSNFFJPZHB-UHFFFAOYSA-N	299.395	4.254	0	40	CIAB	
O=C(NCc1ccccc1)c1cccc2c(Cl)cccc12	14258256	RJWFVZSCWAUBLQ-UHFFFAOYSA-N	295.769	4.423	0	40	CIAB	
Cc1ccc(CC(=O)N[C@@H](C)c2cc(C)ccc2C)cc1	15025021	CQWLHNQARXMQCB-INIZCTEOSA-N	281.399	4.032	0	40	CIAB	
O=c1c2ccccc2[nH]c(=S)n1C1CCCCCCC1	17022131	UEHZXQADDXNFEJ-UHFFFAOYSA-N	288.416	4.344	0	40	CIAB	
Fc1ccc(CCNCc2ccc(Cl)c(Cl)c2)cc1	19872134	RVCJUDCCAQKFOQ-UHFFFAOYSA-N	298.188	4.465	0	40	CIAB	
Clc1cc(Cl)cc(CNc2cccnc2)c1	37423287	GEYRPRHWFAWZAO-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
CC(C)CNC(=O)Nc1ccc(SC(F)(F)F)cc1	40121753	BSNDXOUIIKSRBK-UHFFFAOYSA-N	292.326	4.076	0	40	CIAB	
O=Cc1ccc(Oc2cc(Cl)cc(Cl)c2)o1	72228396	FFKZRAFTULDLAE-UHFFFAOYSA-N	257.072	4.191	0	40	CIAB	
CC(C)Cn1ccc2c(NC(=O)c3ccco3)cccc21	72404517	SLNCAVASEBREFS-UHFFFAOYSA-N	282.343	4.143	0	40	CIAB	
Fc1ccc(OC(F)(F)Cl)cc1C(F)(F)F	95215483	NMHYEHKEYICMGQ-UHFFFAOYSA-N	264.552	4.012	0	40	CIAB	
O=C(NCc1cccc2ccccc12)c1ccc(F)cc1F	222965270	PCVVXFJMVGZALI-UHFFFAOYSA-N	297.304	4.048	0	40	CIAB	
CC[C@@H](NC(=S)Nc1cccc(C)n1)c1ccc(C)cc1	225486287	ROQWFZFCJZPXCP-OAHLLOKOSA-N	299.443	4.136	0	40	CIAB	
Clc1cc2c(cc1-c1nc3ccccc3s1)OCO2	409192277	WEIJESMLTQPMSG-UHFFFAOYSA-N	289.743	4.345	0	40	CIAB	
Cc1ccccc1NC(=O)NCc1ccc(-c2ccco2)o1	575609567	DLLLONJGVUTCAP-UHFFFAOYSA-N	296.326	4.170	0	40	CIAB	
Cc1ccccc1Nc1ncnc2sc3c(c12)CCC3	554576	YHDOACHZWKJJKE-UHFFFAOYSA-N	281.384	4.232	0	40	CIAB	
COc1ccc(NCCCn2ccc3ccccc32)cc1	1758666	MASCWROFKKUFGS-UHFFFAOYSA-N	280.371	4.152	0	40	CIAB	
CC1=C[C@@H](C)[C@H]2CO[C@H](CCc3ccccc3)[C@@H]1[C@@H]2C	2139320	UVNGGCOBGXQNNU-ZPFUELKYSA-N	270.416	4.483	0	40	CIAB	
CCCCC[C@H]1CC1(Br)Br	2144914	UQONUUXVHJXAIW-ZETCQYMHSA-N	270.008	4.073	0	40	CIAB	
COc1ccc(O[P@@](C)(=O)Nc2cccc(F)c2)cc1	3204920	PGUVFUHAFPFVHA-HXUWFJFHSA-N	295.250	4.148	0	40	CIAB	
COc1cc(Cl)c(C)cc1NC(=O)CC1CCCC1	3551980	YMECKOMVZQQMDU-UHFFFAOYSA-N	281.783	4.176	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)c1cc2cc(F)ccc2[nH]1	5322100	MSVWLDXXANMKJR-UHFFFAOYSA-N	288.709	4.213	0	40	CIAB	
Cc1ccc(NC(=S)NCCCc2ccccc2)c(C)c1	6964588	GUPFWXMKWYPNKX-UHFFFAOYSA-N	298.455	4.223	0	40	CIAB	
Cc1sc2ncnc(NCCc3cccs3)c2c1C	7981857	MSNDEUOFAVFOPO-UHFFFAOYSA-N	289.429	4.024	0	40	CIAB	
Cc1ccc(CSc2nc(C)cc(C)n2)c(C)c1	16284748	QMIYYGKJIFFRHP-UHFFFAOYSA-N	258.390	4.003	0	40	CIAB	
O=C(O)c1ccc(-c2ccccc2OCc2ccccc2)o1	16946149	PFIWASRJIRCVMW-UHFFFAOYSA-N	294.306	4.224	0	40	CIAB	
c1ccc(-c2cn3c([n+]2-c2ccccc2)CCCCC3)cc1	17179689	CNLNZHYHUUIBOF-UHFFFAOYSA-N	289.402	4.158	0	40	CIAB	
C[C@@H](O)/C(=C\c1ccc(Cl)cc1)c1ccccc1	17289271	XAZWJVIHWPRJLS-PILJQMSFSA-N	258.748	4.261	0	40	CIAB	
COc1ccc(/C=C\c2ccnc3ccccc23)cc1OC	17323939	NFGZBGNIUGXLOT-CLFYSBASSA-N	291.350	4.422	0	40	CIAB	
Cc1ccc(NC(=O)c2cccc3cccnc23)cc1Cl	19170825	ZNFZLMSZBDCAEQ-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
Cc1nc(CNc2cccc3ccccc23)cs1	20252831	VUPSQNAXOYFDME-UHFFFAOYSA-N	254.358	4.217	0	40	CIAB	
CCc1ccccc1NC(=O)[C@H]1C[C@H]1c1ccc(F)cc1	23624180	HACNSIKXXLQGSH-HOTGVXAUSA-N	283.346	4.130	0	40	CIAB	
CCN(C(=O)CSc1ccc(C)cc1)c1ccccc1	31852166	AFWOFGXQZHMLRJ-UHFFFAOYSA-N	285.412	4.140	0	40	CIAB	
Cc1cc(C(=O)N(C)Cc2ccc(Cl)s2)sc1C	32678867	AYLCUGWGQPCQPO-UHFFFAOYSA-N	299.848	4.352	0	40	CIAB	
O=C(NCc1cccc(Oc2ccc(F)cc2)c1)C1CCC1	38679898	MVFIUMJRXONTOM-UHFFFAOYSA-N	299.345	4.034	0	40	CIAB	
Cc1ccc(Nc2nc3ccccc3[nH]2)cc1Cl	41597770	JJMJAMHSXXMOOV-UHFFFAOYSA-N	257.724	4.268	0	40	CIAB	
CC[C@H](C)c1cc(Cl)ccc1OC[C@H]1CCCNC1	42775421	DHJYVAMVKRJPMS-STQMWFEESA-N	281.827	4.232	0	40	CIAB	
Cc1ccccc1CN1CC[C@H](c2nc3ccccc3o2)C1	49168892	CXSZOSMROJOTLX-INIZCTEOSA-N	292.382	4.126	0	40	CIAB	biogenic,in-vitro
CC(=O)[C@H](C)Sc1cc(C(C)(C)C)ccc1C	72238847	AOCUJTUFKWTTMH-LBPRGKRZSA-N	250.407	4.362	0	40	CIAB	
O=C(O)c1sc2ccccc2c1OCc1ccccc1	75438093	NOKHKPQKBZRXFG-UHFFFAOYSA-N	284.336	4.179	0	40	CIAB	
Cc1n[nH]c(C)c1[C@H]1CCCN1CCCC1CCCC1	95446836	HWVSSCKRZVMWOQ-MRXNPFEDSA-N	275.440	4.134	0	40	CIAB	
CCOc1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1	139870712	FPFSMNPDSUWEPZ-UHFFFAOYSA-N	295.382	4.216	0	40	CIAB	
CCCC(=O)c1ccc(Br)c(Cl)c1	167744380	XYYBTBFQUTXDHB-UHFFFAOYSA-N	261.546	4.085	0	40	CIAB	
CC(C)[C@H](C)NC(=O)CCc1ccc(Cl)c(Cl)c1	225234684	XNTTYKBYKMWWFP-JTQLQIEISA-N	288.218	4.087	0	40	CIAB	
Cc1ccc2cccc(NC(=O)c3ccccc3C)c2n1	998868	JUUQGRGXLKFGCU-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
CC(C)c1nccn1Cc1ccc(Cl)cc1Cl	1734834	VYVXBWMPGSCTBO-UHFFFAOYSA-N	269.175	4.362	0	40	CIAB	in-vitro
C1=C2NNC(c3ccccc3)=C(c3ccccc3)C2=CCC1	1759437	SQNWDAUROSFTSB-UHFFFAOYSA-N	286.378	4.267	0	40	CIAB	
CCC[C@@H](C(=O)Nc1ccc(F)cc1F)c1ccccc1	3427788	UANRBFVIVKHZEW-CQSZACIVSA-N	289.325	4.487	0	40	CIAB	
Cc1cc(N(C)C)ccc1SC(Cl)(Cl)Cl	4821636	MMJQGZNLNZYVAR-UHFFFAOYSA-N	284.639	4.481	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)C[C@H](C)c1ccccc1	5617623	LPVJBUHYDAUZAV-LBPRGKRZSA-N	271.335	4.266	0	40	CIAB	
CSc1ccccc1C(=O)N[C@@H]1CCCc2ccccc21	7263983	RLAZOFIEZBXHTG-MRXNPFEDSA-N	297.423	4.216	0	40	CIAB	
C[N+]1=C(/C=C\c2ccccc2)C(C)(C)c2ccccc21	8614633	NVJYNEMQOGAFIY-YPKPFQOOSA-N	262.376	4.406	0	40	CIAB	
C[C@@H]1CC[C@@H](C)N1c1ccc(N2CCCCCC2)c(N)c1	8701425	QJLFVPBZBLWBRE-HUUCEWRRSA-N	287.451	4.026	0	40	CIAB	
CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(C)cc1	14013330	WHKBETFKEVBZMO-QGZVFWFLSA-N	283.371	4.100	0	40	CIAB	
CC(C)[C@](O)(c1ccccc1)[C@](O)(c1ccccc1)C(C)C	17005316	JALZIUYMGTXWGF-BGYRXZFFSA-N	298.426	4.074	0	40	CIAB	
Fc1ccccc1CNc1cccc(Br)c1	19941910	SBLHJSVPMSPXRJ-UHFFFAOYSA-N	280.140	4.200	0	40	CIAB	
CCc1ccc2nc(NC(=O)c3cccc(C)c3)sc2c1	28284353	RLTUUMFPQCXJHB-UHFFFAOYSA-N	296.395	4.419	0	40	CIAB	
CCOC(=O)C(C)(C)[C@@H](Nc1ccccc1)c1ccccc1	34576635	TVSCYZSSCNOTRU-KRWDZBQOSA-N	297.398	4.429	0	40	CIAB	
O=C(c1cccs1)N1CCSc2ccc(Cl)cc21	40071170	MIIKXYNIJBRPFW-UHFFFAOYSA-N	295.816	4.154	0	40	CIAB	
Cc1cc(C)cc(C(=O)N(Cc2ccccc2)C(C)C)c1	43065065	FVLVBVSILSHUAF-UHFFFAOYSA-N	281.399	4.354	0	40	CIAB	
Cc1cccc(C)c1NC(=O)N[C@@H](C)CCc1ccccc1	43358462	REKVDRSOTHELJN-INIZCTEOSA-N	296.414	4.446	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)Cc2ccccc2Cl)cc1	43747350	FRRDXZZQTKOILR-ZDUSSCGKSA-N	287.790	4.068	0	40	CIAB	
Cc1ccc(C)c(NC(=O)Nc2cccc(F)c2C)c1	51354494	MZSXDXBCYGZMJY-UHFFFAOYSA-N	272.323	4.395	0	40	CIAB	
COc1ccc2oc(Nc3nc4ccccc4s3)nc2c1	57352517	RMJJLTFWEFEALP-UHFFFAOYSA-N	297.339	4.190	0	40	CIAB	
Cc1cccc(C)c1NC(=O)Cc1cccc(Cl)c1	67789316	IYUBMBXQEBXFFC-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
COC(=O)c1cc(OCc2ccc(C)cc2)c2ccoc2c1	72228362	RTMPHYDBVLFWNX-UHFFFAOYSA-N	296.322	4.107	0	40	CIAB	
Fc1cc(F)cc(SCc2ccccc2F)c1	95733640	YJVLGRYSHDEMKM-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
C[C@H]1C[C@H](C)CN(c2ccc(Br)c(F)c2)C1	95915913	YJUHEPPSAHSNAC-UWVGGRQHSA-N	286.188	4.071	0	40	CIAB	
Fc1cccc(F)c1NC(=S)Nc1ccc(Cl)cc1	225463232	LYCLJWXFVJCTPJ-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
CC[C@@H](Cl)C(=O)c1c(C)cc(Br)cc1C	379899772	DXEDJCTUFZSMIV-SNVBAGLBSA-N	289.600	4.266	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2Cc1ccnc2ccccc12	1775995916	NESFUIGNPZIAGB-CALCHBBNSA-N	278.399	4.308	0	40	CIAB	
O=C(Nc1ccc2c(c1)-c1ccccc1C2=O)c1ccccc1	345489	MSXPSAHEHXVYIR-UHFFFAOYSA-N	299.329	4.150	0	40	CIAB	
COc1cccc(C(=O)Oc2cc(C(C)C)ccc2C)c1	365040	DTHHRDHZMBLNSV-UHFFFAOYSA-N	284.355	4.346	0	40	CIAB	
O=C1c2cc(Cl)ccc2CSc2sccc21	405455	YDOFTCHBMBLVOJ-UHFFFAOYSA-N	266.774	4.238	0	40	CIAB	
CCC[C@@H](CO)OC(=O)Nc1ccc(-c2ccccc2)cc1	2046095	SAPFNJHQPGCWMC-KRWDZBQOSA-N	299.370	4.063	0	40	CIAB	
COc1cccc(CCC(=O)c2ccc(Cl)cc2F)c1	2516528	QOILOJNVLFLIML-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
CCCCNC(=O)Sc1ccc2ccccc2c1	2631262	PTAOYUTWWFSURD-UHFFFAOYSA-N	259.374	4.442	0	40	CIAB	
CCC(C)(C)NC(=S)Nc1cccc(C(F)(F)F)c1	3157626	UKCGISRXGOGQNQ-UHFFFAOYSA-N	290.354	4.180	0	40	CIAB	
Cc1cc(C)c2sc(N3CCc4ccccc4C3)nc2c1	4137888	GMQRIJQZDCFFAL-UHFFFAOYSA-N	294.423	4.476	0	40	CIAB	
CC1=[N+](C)C(C)(C)[C@H](C)c2ccc3ccccc3c21	4548120	HYPCVVNHRYGSTR-GFCCVEGCSA-N	252.381	4.187	0	40	CIAB	
O=C1c2ccccc2CC[C@H]1Sc1nc2ccccc2o1	5428938	LBSPBNOKNJZCPO-OAHLLOKOSA-N	295.363	4.118	0	40	CIAB	
N=C(NCc1ccc(Cl)cc1)c1cccc(Cl)c1	5944186	MMFGVFZSLAQWCG-UHFFFAOYSA-N	279.170	4.109	0	40	CIAB	
CC(C)Nc1ncnc2cc(-c3ccc(F)cc3)sc12	7001726	AXXIKMIKPQJURJ-UHFFFAOYSA-N	287.363	4.318	0	40	CIAB	
O=C(O)c1ccc(OCc2ccccc2Cl)c(Cl)c1	7604017	MYFKIARJTBJYMM-UHFFFAOYSA-N	297.137	4.271	0	40	CIAB	
COc1ccc(-c2csc(NC(C)(C)C)n2)cc1OC	7844640	LAFKOALGIZBMKZ-UHFFFAOYSA-N	292.404	4.038	0	40	CIAB	
Cc1noc(C)c1C(=O)Nc1ccccc1-c1cccs1	9500503	NLOUPVRHNWELTM-UHFFFAOYSA-N	298.367	4.272	0	40	CIAB	
Fc1ccc(F)c(-c2csc(Nc3ccccn3)n2)c1	12522851	SWOAJMRHRUSWLL-UHFFFAOYSA-N	289.310	4.227	0	40	CIAB	
CSCc1ccc(C(=O)Nc2ccc(C)cc2C)o1	12979227	NLUCRMHLJUHMEO-UHFFFAOYSA-N	275.373	4.012	0	40	CIAB	
CCOc1cccc(Oc2c(N)cccc2Cl)c1	14629311	FGQCSCAKWYWCLF-UHFFFAOYSA-N	263.724	4.113	0	40	CIAB	
O=C(NC1CCCCC1)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	16137845	HSTBSBDUGZHKMC-SQWLQELKSA-N	279.424	4.404	0	40	CIAB	
C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)Nc2ccccc2)o1	16202799	ZLAUADMNIGZZKB-UXGAIALJSA-N	267.328	4.055	0	40	CIAB	
CCSc1ccccc1NC(=O)/C=C/c1ccccc1	30753532	PPMVUJHCGXBNFE-OUKQBFOZSA-N	283.396	4.451	0	40	CIAB	
CC(C)(C)c1ccc(OCCSc2nncs2)cc1	32956515	IVDYXUCBYMFZGJ-UHFFFAOYSA-N	294.445	4.007	0	40	CIAB	
CC[C@H](C(=O)c1cc(F)ccc1OC)c1ccccc1	36944221	QEXCOBJOCGEUHQ-AWEZNQCLSA-N	272.319	4.211	0	40	CIAB	
CCC(C)(C)c1ccc(OC[C@@H]2CCCNC2)c(Cl)c1	42775296	PRJYAWUSEKQKPZ-CYBMUJFWSA-N	295.854	4.406	0	40	CIAB	
Clc1ccc(CNCc2cccs2)c(Cl)c1	57274466	MQFGHFUOFNIQQW-UHFFFAOYSA-N	272.200	4.345	0	40	CIAB	
CC[C@@H](C)Nc1ncccc1[C@@H]1CCCN1CC(C)C	72213397	ACSATDVVRYUGTA-ZBFHGGJFSA-N	275.440	4.085	0	40	CIAB	
CCCN1CCC[C@@H]1c1cccnc1Nc1ccccc1	72214139	WGUVCXBIEFZINQ-QGZVFWFLSA-N	281.403	4.372	0	40	CIAB	
CCOC(=O)c1c(Cl)c(Cl)cc(Cl)c1Cl	89065340	GNJOAFBDYQMQMM-UHFFFAOYSA-N	287.957	4.477	0	40	CIAB	
F/C(=C/C(F)(F)F)Oc1ccc(Br)cc1	97439020	CEUJJLSPZMSXRJ-YVMONPNESA-N	285.034	4.201	0	40	CIAB	
C[C@H](NC(=O)CCC1CCCCC1)[C@@H]1C[C@H]2CC[C@H]1C2	102589669	DRLPHXDOFBMGMZ-HJWJTTGWSA-N	277.452	4.288	0	40	CIAB	
O=C1[C@H]2CC[C@@H](C2)C1(Cc1ccccc1)Cc1ccccc1	104116933	VLKHJAWHRIJHMX-OALUTQOASA-N	290.406	4.457	0	40	CIAB	
CCCCN1c2ccc(C(=O)O)cc2C(C)=CC1(C)C	223793457	QUSPENWTXNYYSK-UHFFFAOYSA-N	273.376	4.187	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)Cc1ccc(Cl)cc1F	225107060	SFMYHDXNFRJGQN-UHFFFAOYSA-N	299.817	4.353	0	40	CIAB	
CCOC(=O)[C@H](C)Nc1ccc(-c2ccc(C)cc2)cc1	231130831	DWMOYNMRRRRNFP-AWEZNQCLSA-N	283.371	4.026	0	40	CIAB	
CC(C)c1cc(N2CCC[C@H](C)C2)nc2c(N)cccc12	685938072	ITBLQEGKBUILBI-ZDUSSCGKSA-N	283.419	4.177	0	40	CIAB	
Fc1ccc(-c2csc(-c3ccncc3)n2)cc1	171869	MGLXHDCQJSFDEN-UHFFFAOYSA-N	256.305	4.011	0	40	CIAB	
Cc1ccc2nc(C)cc(C(=O)NC3CCCCCC3)c2c1	2636029	NEXUSMASVVARAQ-UHFFFAOYSA-N	296.414	4.304	0	40	CIAB	
CCc1ccc(NC(=O)COc2c(C)cc(C)cc2C)cc1	3151129	XHNMNSPWJNALGG-UHFFFAOYSA-N	297.398	4.192	0	40	CIAB	
CCCCCCNC(=O)c1ccc(Cl)cc1Cl	3159384	NVLWFKBGCNABHT-UHFFFAOYSA-N	274.191	4.304	0	40	CIAB	
Cc1ccc(NC(=O)Cc2ccccc2Cl)c(C)c1	3482371	ZOLNFJKHMRYPAW-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CCSc1ccccc1C(=O)Nc1ccc(Cl)cn1	4725026	KKGGPLXBZKBWKJ-UHFFFAOYSA-N	292.791	4.099	0	40	CIAB	
CC[C@H](C)NCc1ccccc1OCc1ccccc1F	5907948	DMQCTOWQBXVVKH-AWEZNQCLSA-N	287.378	4.293	0	40	CIAB	
C[C@H]1CCC[C@H](NC(=O)Nc2cccc(Cl)c2)[C@@H]1C	6199847	VHKKREFCQLNRKR-WDMOLILDSA-N	280.799	4.286	0	40	CIAB	
CCCC[C@@H](CC)CNc1ncnc2sccc12	6541603	CJHZMFMNGIEAIR-LLVKDONJSA-N	263.410	4.320	0	40	CIAB	
O=C(CSc1cc(Cl)ccc1Cl)c1ccc[nH]1	6949641	CIYWLJLOUVNLER-UHFFFAOYSA-N	286.183	4.297	0	40	CIAB	
Cc1cc(COc2ccc(-c3ccccc3)cc2)no1	7004910	OBBZLURAFYIWTK-UHFFFAOYSA-N	265.312	4.229	0	40	CIAB	
CCCc1cc([C@@H]2CCCCCN2Cc2cccnc2)no1	19525411	ULCKZDHUHFAMDS-SFHVURJKSA-N	299.418	4.139	0	40	CIAB	
Cc1c(C=O)c(C)n(-c2cccc(C(F)(F)F)c2)c1C	22122385	AEWHOXGOUVMMLX-UHFFFAOYSA-N	281.277	4.234	0	40	CIAB	
C[C@@H](O)c1ccc(Oc2ccc(Br)cc2)cc1	35632197	SFJUQOXPLWPNJH-SNVBAGLBSA-N	293.160	4.295	0	40	CIAB	in-vitro
CCc1ccc([C@H](C)NC(=O)c2cc(F)cc(F)c2)cc1	36666571	AUKTVQKUICSZBG-NSHDSACASA-N	289.325	4.018	0	40	CIAB	
CNCc1cc(C)c(OCc2ccccc2Cl)c(C)c1	37701797	SIFIGOTXLDNVHI-UHFFFAOYSA-N	289.806	4.255	0	40	CIAB	in-vitro
CCOC(Cc1cccc(Oc2ccccc2)c1)OCC	43503284	GJSXMJQLTCKLSX-UHFFFAOYSA-N	286.371	4.421	0	40	CIAB	
Cc1cc2nc(-c3ccc(N)c(Cl)c3)oc2cc1C	45954125	NRQZRJXKEPXXBM-UHFFFAOYSA-N	272.735	4.347	0	40	CIAB	
Cc1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1	54552919	LXZWMSHYUDLRFE-UHFFFAOYSA-N	262.692	4.139	0	40	CIAB	in-vitro
Fc1ccc(-c2nc(Cl)cc(Cl)n2)cc1Cl	59331037	UKAKPHJHFFAQBG-UHFFFAOYSA-N	277.513	4.243	0	40	CIAB	
O=C(Nc1cccc2ncccc12)c1cccc2cccnc12	60529041	KMEHSCHUPSRIQT-UHFFFAOYSA-N	299.333	4.035	0	40	CIAB	
FC(F)(F)Cc1cc(C(F)(F)F)ccc1Cl	66330500	MCPYVWVVVRPGJK-UHFFFAOYSA-N	262.580	4.464	0	40	CIAB	
CCOC(=O)c1ccc(-c2ccc(C)c(Cl)c2)o1	67299882	IEFQXDQBGRUENA-UHFFFAOYSA-N	264.708	4.085	0	40	CIAB	
CC(C)N1CCCC[C@H]1c1ccc(NC2CCCC2)nc1	72213979	VNAUPMAXMLUDKY-KRWDZBQOSA-N	287.451	4.372	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1C[C@H]2CC[C@H]1C2	102591242	GJVHXDACZLZVES-ATZCPNFKSA-N	284.186	4.368	0	40	CIAB	
COc1cc(Nc2cc(C)ccn2)cc(C(F)(F)F)c1	199714483	NSSSCTHJYTZAJV-UHFFFAOYSA-N	282.265	4.161	0	40	CIAB	
Cc1cc(Br)cc(C)c1OCCCCF	308789143	CAGDRNYIPCQSMI-UHFFFAOYSA-N	275.161	4.194	0	40	CIAB	
CCC[C@@H](C)C(=O)c1c(OC)ccc2ccccc12	575358529	PITNEARLQBQAAR-GFCCVEGCSA-N	256.345	4.467	0	40	CIAB	
Clc1nc(C(Cl)(Cl)Cl)nc2ccccc12	159222	KHWHZIOORKRESZ-UHFFFAOYSA-N	281.957	4.110	0	40	CIAB	
O=C(CCc1ccccc1)Nc1ccc(F)c(Cl)c1	253687	HNCWLSGSOHMIQR-UHFFFAOYSA-N	277.726	4.050	0	40	CIAB	
O=c1cc(-c2ccc(F)cc2)oc2ccc(Cl)cc12	506642	CGVJPQYHXQIFPE-UHFFFAOYSA-N	274.678	4.253	0	40	CIAB	biogenic
OCc1c(OCc2ccc(F)cc2)ccc2ccccc12	575342	DQAKCYQSZVURMH-UHFFFAOYSA-N	282.314	4.050	0	40	CIAB	
CCOP(=O)(OCC)O[C@@H]1CCCC[C@H]1SCC	1719959	XOYVJZYUINCQDU-VXGBXAGGSA-N	296.369	4.248	0	40	CIAB	
Cc1cc(C)c(C(=O)N[C@@H](C)c2ccccc2)c(C)c1	3156019	HYYXXNGNQXAHFS-HNNXBMFYSA-N	267.372	4.103	0	40	CIAB	
Clc1ccc2nc(/C=C/c3ccccc3)cnc2c1	4982995	DAKMNTCXZRMVAU-SOFGYWHQSA-N	266.731	4.454	0	40	CIAB	
C(=C/c1nc2ccccc2s1)\c1ccc2c(c1)OCCO2	5130037	WYSBOHMDQCWVFM-SOFGYWHQSA-N	295.363	4.238	0	40	CIAB	
CCc1cccc(NC(=O)CCc2c[nH]c3ccccc23)c1	5465309	IQVOIDYTXMQSOG-UHFFFAOYSA-N	292.382	4.302	0	40	CIAB	
Cc1ccc(N2Cc3cc(C)c(C)cc3C2)c(C)c1	6330795	PIEVALIZHMPTRH-UHFFFAOYSA-N	251.373	4.440	0	40	CIAB	
C[C@@H](Oc1cccc2ccccc12)C(=O)NC1CCCCC1	7892196	HBUVRTAVXDWDKM-CQSZACIVSA-N	297.398	4.056	0	40	CIAB	
O=C(Cc1cccs1)Nc1ccc2sccc2c1	8736100	SGSJXTXLNGBNMY-UHFFFAOYSA-N	273.382	4.144	0	40	CIAB	
Cc1c(C(=O)Nc2cccnc2)oc2ccc(Cl)cc12	12516386	UDWQZAJTWFBMGV-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
O=C(Nc1cc(Cl)cc2cccnc12)c1ccccc1	12917208	QHOZBBFXEXIUCT-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
Cc1ccsc1-c1n[nH]c(=S)n1C1CCCCC1	13145033	DMEDKLIIKCQDGI-UHFFFAOYSA-N	279.434	4.483	0	40	CIAB	
FC(F)(F)c1cc2ccccc2nc1Br	16159940	OIORPEGSEBEYDC-UHFFFAOYSA-N	276.055	4.016	0	40	CIAB	
CSc1cccc(NC(=O)Nc2ccc(F)cc2F)c1	18176875	SAMCKDGMJWCJPX-UHFFFAOYSA-N	294.326	4.331	0	40	CIAB	
Cc1cc([C@@H]2CCCCCN2Cc2cccc(F)c2)on1	19120291	BMXZDCKZCPIAER-INIZCTEOSA-N	288.366	4.239	0	40	CIAB	
CC(C)c1ccc(CNCCc2ccccc2F)cc1	21792267	IMQDYWFHZFKMHV-UHFFFAOYSA-N	271.379	4.281	0	40	CIAB	
Cc1ccc(NCc2cccs2)cc1Br	32128225	YKAGTZHFLARJNY-UHFFFAOYSA-N	282.206	4.431	0	40	CIAB	
CCCCCCOc1c(Cl)cc(CO)cc1Cl	33652220	GKIFCROVLMLHEK-UHFFFAOYSA-N	277.191	4.445	0	40	CIAB	
CCc1nc(NC(=O)c2ccc(Cl)cc2F)sc1C	40119012	OWFZYFFUZFVOKL-UHFFFAOYSA-N	298.770	4.059	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccc(Br)cc2)c(C)c1	42268234	SWYDUONAIPAQKT-HNNXBMFYSA-N	291.188	4.148	0	40	CIAB	
COc1ccc(NC(=O)Nc2cc(C)cc(C)c2)c(C)c1	51354579	LCVLUDOCEUXRNS-UHFFFAOYSA-N	284.359	4.264	0	40	CIAB	
C[C@@H](c1cccnc1)N(C)C(=O)c1cccc2ccccc12	69454578	AWRMLEVHOTUXBI-AWEZNQCLSA-N	290.366	4.068	0	40	CIAB	
O[C@@H](c1ccc(-c2cccc(F)c2)cc1)C(F)(F)F	95917647	RYIFCXNFAICWRE-ZDUSSCGKSA-N	270.225	4.088	0	40	CIAB	
CC(=O)O[C@@]1(C)CC[C@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@@H]3C	100044821	HQKQRXZEXPXXIG-BQHCWPDZSA-N	264.409	4.181	0	40	CIAB	
CSC(=S)OC12C[C@@H]3C[C@H](CC(C)(C3)C1)C2	100243619	BCTUILFXOCSHKS-ITSCGTHASA-N	256.436	4.010	0	40	CIAB	
CCCCCCc1c(C)nc2nc3ccccc3n2c1O	101775958	XBXOKTQHKPAXJZ-UHFFFAOYSA-N	283.375	4.019	0	40	CIAB	
CCNCc1c(C)n(C(C)C)c2ccc(OC(C)C)cc12	223763032	WFRSTKUNXRMRKQ-UHFFFAOYSA-N	288.435	4.427	0	40	CIAB	
CCC[C@@](C)(OCC)C(=O)Nc1ccc(OC(C)C)cc1	225691509	LPRWRBNRUOWWKD-QGZVFWFLSA-N	293.407	4.008	0	40	CIAB	
CC[C@@H](NC(=O)Nc1cccc(OC)c1)c1ccccc1C	225764268	BRQYLRHODXDCAW-QGZVFWFLSA-N	298.386	4.276	0	40	CIAB	
CNc1cccc(-c2nc3cc(Cl)ccc3o2)c1	226281189	BKVAPXPOXCZMHF-UHFFFAOYSA-N	258.708	4.190	0	40	CIAB	
Cc1c(-c2ccccc2Cl)c(=O)oc2ccccc12	58003	YICULIFPSYUNML-UHFFFAOYSA-N	270.715	4.422	0	40	CIAB	biogenic
CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cccc(Cl)c1	481198	AFGLIAGETHRCIA-QGZVFWFLSA-N	298.773	4.038	0	40	CIAB	
Cc1ccc(CNC(=O)CCSc2ccc(C)cc2)cc1	555076	ZHHFXTYSERCYTA-UHFFFAOYSA-N	299.439	4.102	0	40	CIAB	
CCCN(CCC)C[C@H](O)c1ccc2cccc3c2c1CC3	1592051	ANBPAJXEMOXNBJ-IBGZPJMESA-N	297.442	4.094	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)N(C)Cc1ccccc1	1741557	CPAVWCRMVHIHKP-UHFFFAOYSA-N	288.778	4.312	0	40	CIAB	
O=C(Nc1cccc(C(F)(F)F)c1)Oc1ccc(F)cc1	1753009	OSFIEEPSPUPNGR-UHFFFAOYSA-N	299.223	4.455	0	40	CIAB	
O=C(CCc1cccc(F)c1)c1ccc(F)cc1Cl	2517351	VFPFQTKGRIMSEH-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
CC(C)(C)c1ccc(NC(=O)Cc2cccs2)cc1	3341208	PWCRWVWRZLXAMY-UHFFFAOYSA-N	273.401	4.227	0	40	CIAB	
Cc1ccc2c(c1)[C@@H](c1cccc3ccccc13)OC2=O	5813407	LOUQMLNYAOBMLV-GOSISDBHSA-N	274.319	4.408	0	40	CIAB	
Cc1nc2c(-c3ccccc3)cnn2c(NCC(C)C)c1C	7636228	OYEGMDRCNIGNCM-UHFFFAOYSA-N	294.402	4.081	0	40	CIAB	
COc1ccc(CNc2cc(Cl)ccc2C)cc1OC	8728757	MRZZZFMAGWVLFB-UHFFFAOYSA-N	291.778	4.278	0	40	CIAB	
CCOc1ccc(NCc2ccc3c(c2)C[C@@H](C)O3)cc1	10299477	GUFNEGOUIZIFDD-CYBMUJFWSA-N	283.371	4.021	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)c1ccoc1C	12696289	UYMFKCYSKHBLIP-NSHDSACASA-N	257.333	4.354	0	40	CIAB	
C[C@H]1CCCCN1c1ccc(NC(=O)c2ccccc2)cc1	14268932	ZEZTZTJROBLRBB-HNNXBMFYSA-N	294.398	4.318	0	40	CIAB	
CCOc1cccc(Oc2ccc(Cl)cc2N)c1	14629433	LBZVQSUKYRUBHH-UHFFFAOYSA-N	263.724	4.113	0	40	CIAB	
CN(C)c1ccc(-c2ccc(Br)cc2)cc1	15441445	FVNYIAUJCLHFNX-UHFFFAOYSA-N	276.177	4.182	0	40	CIAB	
COc1ccc(C)cc1NC(=O)Nc1c(C)cccc1C	17009269	SWUUBMCIWTUEKA-UHFFFAOYSA-N	284.359	4.264	0	40	CIAB	
CC[C@H](NCc1cccc(F)c1)c1ccc(F)cc1	20473399	MQNOJJXECXOJTA-INIZCTEOSA-N	261.315	4.206	0	40	CIAB	in-vitro
Cc1cccc(CNC(=O)c2ccc(C(C)C)cc2)c1	31108577	HCOPZHAKEXIVCH-UHFFFAOYSA-N	267.372	4.048	0	40	CIAB	
Cc1cccc(NC(=O)c2c(C)cc(C)cc2C)c1	32975876	PTYFVSRWMFKHSN-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
CN[C@@H](C)c1cc(F)ccc1Oc1cccc(F)c1	34666135	YWVRNJCUXGMQBL-JTQLQIEISA-N	263.287	4.038	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N[C@@H]1CCCC[C@@H]1C	40023809	HMVTVQRCISLCRE-SWLSCSKDSA-N	274.408	4.258	0	40	CIAB	
Cc1ccc([C@H](O)c2ccccc2Br)c(C)c1	40245910	KDNNMWHHZRQIIV-HNNXBMFYSA-N	291.188	4.148	0	40	CIAB	
COc1cccc(-c2cc(=O)c3cc(Cl)ccc3o2)c1	40846703	MTXCAHZXOPLPAR-UHFFFAOYSA-N	286.714	4.122	0	40	CIAB	
Cc1cccc2cc(C(=O)Nc3ccccc3F)oc12	41306696	YYNOJBINOQAORA-UHFFFAOYSA-N	269.275	4.133	0	40	CIAB	
CC1CCN(C(=S)c2ccc(C(C)C)cc2)CC1	59433475	KGYOLQMOOWGMBX-UHFFFAOYSA-N	261.434	4.217	0	40	CIAB	
O=C(O)[C@H]1C[C@@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1	70452885	PMXLSEHASFMNPM-IUCAKERBSA-N	297.137	4.442	0	40	CIAB	
CC(C)CN1CCCC[C@@H]1c1ccc(Br)nc1	72211575	IYSXPDKZUKCESM-CYBMUJFWSA-N	297.240	4.027	0	40	CIAB	
Cc1cccc(O[C@@H](C)c2nc3ccc(C)cc3[nH]2)c1	76555498	UNOLJTNOVMZUSL-ZDUSSCGKSA-N	266.344	4.320	0	40	CIAB	
Cc1ccc(C)c(CNc2ccn(-c3ccccc3)n2)c1	95365081	SNPUACASJGFNAH-UHFFFAOYSA-N	277.371	4.101	0	40	CIAB	
CCOc1ccc(C(=O)c2cc(Cl)ccc2C)cc1	95916580	VYCRCFLUZKTKKU-UHFFFAOYSA-N	274.747	4.278	0	40	CIAB	
CC[C@H](C(=O)c1c(F)cccc1F)c1ccccc1	165637440	PYNYAAAREUMDLG-LBPRGKRZSA-N	260.283	4.341	0	40	CIAB	
CCC[C@H](C(=O)O)N1c2c(C)cccc2[C@H](C)CC1(C)C	260619438	LSAKZUWOJRVPSF-UKRRQHHQSA-N	289.419	4.341	0	40	CIAB	
O=C(COCc1ccccc1)c1cc(F)c(Cl)c(F)c1	382704850	RQCHECCYZOPCDK-UHFFFAOYSA-N	296.700	4.018	0	40	CIAB	
CCSc1ccccc1C(=O)NC1CCC(F)(F)CC1	534898720	AALQKFUESPXGDH-UHFFFAOYSA-N	299.386	4.106	0	40	CIAB	
Cc1c2c(c(N)c3c1[C@@H]1[C@H]4C=C[C@@H](C4)[C@@H]31)[C@@H]1[C@@H]2[C@H]2C=C[C@H]1C2	1857794770	SEAAZOJUCINYAI-OIHFJYHNSA-N	287.406	4.351	0	40	CIAB	
O=C1C[C@H](c2ccc(Cl)cc2)Oc2ccccc21	85960	WPHGNXFETYBHNT-OAHLLOKOSA-N	258.704	4.047	0	40	CIAB	
Cc1ccc2cccc(OC(=O)c3ccccc3C)c2n1	297313	ZTKTWPSRZBPJFE-UHFFFAOYSA-N	277.323	4.071	0	40	CIAB	
S=c1oc2ccc(Cl)cc2n1CN1CCCCC1	342897	DAIYLYHNBQJALX-UHFFFAOYSA-N	282.796	4.061	0	40	CIAB	
Cc1cccc(C(=O)Oc2cccc3c(O)cccc23)c1	383745	WNUUQNXDKTTWAN-UHFFFAOYSA-N	278.307	4.073	0	40	CIAB	
C1C2CC3CC1CC(C2)C3NC1C2CC3CC(C2)CC1C3	2472733	HIHPVMOIODYXNT-UHFFFAOYSA-N	285.475	4.225	0	40	CIAB	
c1ccc2c(C3=NNC4(CCCCC4)S3)cccc2c1	3155994	NOGMCLUKVHALCC-UHFFFAOYSA-N	282.412	4.498	0	40	CIAB	
CCCCC(=O)Nc1c(-c2cccs2)nc2ccccn12	3906459	SBAKHMVWEMAQIH-UHFFFAOYSA-N	299.399	4.192	0	40	CIAB	
CC(C)=C[C@@H]1Oc2ccccc2[C@@H]2O[C@@H](C)[C@@H](C)[C@@H]12	4026162	AMUXLNCGHIVWHK-PQTROMPISA-N	258.361	4.126	0	40	CIAB	
Cc1ccc(C(=O)NC2CCCCCC2)cc1Cl	4699783	RAAHKYGKLSVKRB-UHFFFAOYSA-N	265.784	4.101	0	40	CIAB	
CCCCC1(CC)COC([C@@H]2CC=CCC2)OC1	4721478	DBCLHZJYRIHSPD-QQFBHYJXSA-N	252.398	4.302	0	40	CIAB	
C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1N=O	4794777	RWKOJNGGTGPTAK-IUODEOHRSA-N	267.332	4.120	0	40	CIAB	
CSCCSc1nnc(Nc2cccc(C)c2)s1	4838561	ZRAFMZHJNWAIKU-UHFFFAOYSA-N	297.474	4.045	0	40	CIAB	
O=C1C[C@H](c2cccc(O)c2)c2ccc3ccccc3c2N1	4868324	SCSAEXJBNFFFFE-QGZVFWFLSA-N	289.334	4.020	0	40	CIAB	
Cc1ccc2[nH]c(=O)c(CNc3cccc(C)c3C)cc2c1	5157652	XLLNXPCQAHWGHP-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
CCN(Cc1ccccc1)C(=O)c1cccc(Cl)c1	5455232	QIJUYEOKQXBPOX-UHFFFAOYSA-N	273.763	4.002	0	40	CIAB	
COc1cc2c(cc1NC(=O)[C@@H]1C[C@@H]1C)oc1ccccc12	5700737	ZYYNJGAZHGNRKR-CMPLNLGQSA-N	295.338	4.189	0	40	CIAB	
COc1ccc(C)c(NC(=O)Nc2ccc(Cl)cc2)c1	6449890	SKFSODXYBNCVRS-UHFFFAOYSA-N	290.750	4.301	0	40	CIAB	
Cc1cccc(OCCSc2nc3ccccc3[nH]2)c1C	11735095	LUSTUEMRHGEMPW-UHFFFAOYSA-N	298.411	4.351	0	40	CIAB	
Cc1ccc(NC(=O)N[C@H]2CCSc3ccccc32)cc1	12985477	KEMHZHRBWIBTKY-HNNXBMFYSA-N	298.411	4.354	0	40	CIAB	
CN(C)c1cccc(Oc2ccc(N)c(C(F)(F)F)c2)c1	14630374	DCKLSITXQMRSOG-UHFFFAOYSA-N	296.292	4.146	0	40	CIAB	
c1ccc2c(c1)N[C@H]([C@@H]1Nc3ccccc3S1)S2	18282881	LYPDJBMOMMJHAR-OKILXGFUSA-N	272.398	4.074	0	40	CIAB	in-vitro
Fc1cccc(-c2n[nH]c(=S)n2C2CCCCC2)c1	20437942	JBXWSAVDRIGZEB-UHFFFAOYSA-N	277.368	4.252	0	40	CIAB	
CCSc1ccccc1NC(=O)c1ccc(F)cc1	30751916	HTEDKPJZIPNAKE-UHFFFAOYSA-N	275.348	4.190	0	40	CIAB	
Cc1ccc2nc(Cc3ccc(Cl)cc3)[nH]c2c1	34398499	AKSMHFKIAZNJAL-UHFFFAOYSA-N	256.736	4.116	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2ccc(N3CCCC3)cc2)c1	36139674	BXNRRBHMNLCDNA-UHFFFAOYSA-N	294.398	4.156	0	40	CIAB	
C[C@H](CNC(=O)/C=C/c1ccccc1Cl)c1ccccc1	59475212	IHCLHGCMKZKANF-GCZGRYASSA-N	299.801	4.273	0	40	CIAB	
COC(=O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1	72193696	NXHRALGIPRVEHV-SOFGYWHQSA-N	296.244	4.152	0	40	CIAB	
Fc1ccc(-c2nc3cc(-n4cccc4)ccc3o2)cc1	226247655	FCSPXVRQRLTJAA-UHFFFAOYSA-N	278.286	4.425	0	40	CIAB	
CCCCC[C@H]1C[C@@H](C(C)=O)CN1c1ccc(F)cc1	1614221	ZWJWTZRKDXRPPE-PBHICJAKSA-N	277.383	4.190	0	40	CIAB	
Cc1ccccc1[C@@H](c1ccccc1Cl)N(C)C	2048476	JTLHNSDTEDZNRQ-INIZCTEOSA-N	259.780	4.299	0	40	CIAB	
FC(F)(F)c1cc(Cl)c(Cl)nc1Cl	2584322	ZJNBCPFIEDYDFH-UHFFFAOYSA-N	250.434	4.061	0	40	CIAB	
Cc1ccccc1Nc1ncnc2sc(C)c(C)c12	3568336	XCKUROQRXHNCMT-UHFFFAOYSA-N	269.373	4.360	0	40	CIAB	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)OC=CC[C@H]12	4983690	NZYKYLSOOKLWLA-UTNGTADYSA-N	290.447	4.283	0	40	CIAB	
Cc1cccc(C(=O)Nc2cc(Cl)ccc2F)c1	5559583	XEOONWACQHOKJS-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1cc2ccccc2n1CC(=O)Nc1cccc(Cl)c1	6793035	WUTDKMQFBVOMTM-UHFFFAOYSA-N	298.773	4.242	0	40	CIAB	
CC(C)Cc1ccc([C@@H](C)NC(=O)c2cccs2)cc1	7405037	PFTCJDDZBMXCKH-CYBMUJFWSA-N	287.428	4.438	0	40	CIAB	
Cc1cc2nc(/C=C/c3cccnc3)sc2cc1C	7587132	RPEVBUFPLMBCTD-AATRIKPKSA-N	266.369	4.479	0	40	CIAB	in-vitro
CSc1ccc(NC(=O)c2cc3ccccc3o2)cc1	7613953	QYNPAVBYDODNCB-UHFFFAOYSA-N	283.352	4.407	0	40	CIAB	
CCOc1ccc(Cl)cc1CNCc1ccccc1	8324587	LCYJKLVYJSWFKV-UHFFFAOYSA-N	275.779	4.029	0	40	CIAB	
CC[C@@H](C)c1ccc(NC(=O)c2ccc(C)nc2)cc1	12552966	ITGOXRXOUDMYRL-GFCCVEGCSA-N	268.360	4.156	0	40	CIAB	
COc1ccc(C)cc1NC(=O)C1C2CC3CC(C2)CC1C3	12918327	VRELBZVILUDCBD-UHFFFAOYSA-N	299.414	4.014	0	40	CIAB	
CCCCCCNC(=O)c1ccc2[nH]c(C)c(C)c2c1	13005893	SCTZITQNSWKWBY-UHFFFAOYSA-N	272.392	4.095	0	40	CIAB	
COc1ccc2cc([C@H](C)C(=O)NCCC(C)C)ccc2c1	14171271	QIVZUZXSIOVROC-AWEZNQCLSA-N	299.414	4.114	0	40	CIAB	
CCc1cc2c(Oc3ccc(F)c(F)c3)ncnc2s1	24058116	RQKVMLOKJHKBGI-UHFFFAOYSA-N	292.310	4.324	0	40	CIAB	
O=C(N[C@H](c1ccccc1)C1CCCCC1)C1CCC1	31799592	HFJDOPBFLVUHKC-QGZVFWFLSA-N	271.404	4.224	0	40	CIAB	
COC(=O)c1[nH]c2ccccc2c1-c1ccc(Cl)cc1	34925325	YWDGXKATXQOICS-UHFFFAOYSA-N	285.730	4.275	0	40	CIAB	
Fc1ccc(/C(Cl)=C/C=[N+]2CCCCCC2)cc1	35586082	NFNVRZXYEXYIEM-DHDCSXOGSA-N	266.767	4.063	0	40	CIAB	
CCOc1ccc(-c2csc(-c3cccc(N)c3)n2)cc1	36912352	KWUQXBQEEIWSBN-UHFFFAOYSA-N	296.395	4.458	0	40	CIAB	
COc1ccc(NC(=O)Nc2cc(Cl)ccc2C)cc1	44844977	JEFZDDHAVUPTIA-UHFFFAOYSA-N	290.750	4.301	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2ccc(C)c(C)c2)cc1	48825775	YUTNFRSIGVQEQK-OAHLLOKOSA-N	267.372	4.103	0	40	CIAB	
Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)C[C@H]1C=CCC1	65488915	KTCDVVQQYHICSZ-ZFWWWQNUSA-N	287.403	4.074	0	40	CIAB	
Cc1ccc(F)c(NC(=S)Nc2ccc(F)c(F)c2)c1	65695495	VUZLBELLVKICLF-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
Cc1noc(C)c1CN[C@@H](C)c1ccc2ccccc2c1	75568138	GRZDKMITZRPRQA-LBPRGKRZSA-N	280.371	4.295	0	40	CIAB	
CC(C)(C)C[C@@H]1CCCN1c1ncnc2sccc12	84169778	VRRZLZDRAITMCZ-NSHDSACASA-N	275.421	4.096	0	40	CIAB	
Cc1cccc(CNCc2csc(C3CCC3)n2)c1	95093917	VEZNFZGUUVMZEH-UHFFFAOYSA-N	272.417	4.009	0	40	CIAB	
CCCCOc1cc(C)c(C(=O)C(F)(F)F)c(C)c1	95732757	YLHKFYHXDFXXPO-UHFFFAOYSA-N	274.282	4.227	0	40	CIAB	
Cc1cc(CNC(=O)c2cc3ccccc3s2)c(C)o1	215665262	HLAAYMBGJDOLMI-UHFFFAOYSA-N	285.368	4.041	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(C)cc2C)c(C)c1	224184648	FIIMVQBCCBWNDO-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)Cc2ccc(C)cc2C)cc1	225828210	AWOYFNBGOOMVPU-MRXNPFEDSA-N	295.426	4.286	0	40	CIAB	
CCCc1nc(CC)c(C(=O)O)cc1-c1ccccc1F	257214882	CNWDQFNRCSBLFV-UHFFFAOYSA-N	287.334	4.101	0	40	CIAB	
CCCCOc1ccc(C(=S)NCc2ccccc2)cc1	408573762	KJLDPUNKAZLFCH-UHFFFAOYSA-N	299.439	4.331	0	40	CIAB	
O=C(Nc1nc(-c2ccccc2)co1)c1ccc(Cl)cc1	549698746	FXIOUVQGXRAYQR-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
CC[C@H](C)C(=O)c1ccccc1OC(F)(F)C(F)F	575361113	REBFVNQUEINAOF-QMMMGPOBSA-N	278.245	4.152	0	40	CIAB	
COC(=O)c1ccc(C(=O)C[C@H](C)CC(C)(C)C)c(C)c1	575362351	ICPUMXHIFDWJJY-LBPRGKRZSA-N	290.403	4.427	0	40	CIAB	
CNC[C@H](C)CC1=CC2=C(CC=CC2)Nc2ccccc21	1570006137	NVNAJQIXBBFZOE-CQSZACIVSA-N	280.415	4.345	0	40	CIAB	
CC(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccccc1	75430	NVFADDJJVAWXGE-UHFFFAOYSA-N	295.260	4.456	0	40	CIAB	
COc1ccccc1/C=C/C(=O)Oc1ccc(C(C)C)cc1	149736	KVYCSYODGJWBKU-JLHYYAGUSA-N	296.366	4.437	0	40	CIAB	
O=C(NC1CCCCCC1)c1ccc(Cl)c(Cl)c1	318098	HFQYRNYZZSAHQU-UHFFFAOYSA-N	286.202	4.446	0	40	CIAB	
Cc1nc(-c2cccs2)c(NC(=O)c2ccco2)s1	485028	XWNOVLJSXMWYOX-UHFFFAOYSA-N	290.369	4.025	0	40	CIAB	
Nc1c(Cl)cc2oc(-c3ccccc3)nc2c1Cl	570136	XGOVGENJCWQWOC-UHFFFAOYSA-N	279.126	4.384	0	40	CIAB	
Cc1nc2ccc(NC(=O)Nc3ccccc3)cc2s1	1504776	NNLNAXYVGDFGTQ-UHFFFAOYSA-N	283.356	4.249	0	40	CIAB	
CCCCCC(=O)N1CCCC2(CCCCC2)C1	2305251	DZYCKKLUHDKIPH-UHFFFAOYSA-N	251.414	4.140	0	40	CIAB	
Cc1coc(C)c1C(=O)Nc1ccc2ccccc2c1	3155964	LHXHSGVFKQYSKC-UHFFFAOYSA-N	265.312	4.302	0	40	CIAB	
Cc1cccc2c1N[C@@H](c1c(C)[nH]c3ccccc13)C2	3589752	NMGVECNSTIFECO-MRXNPFEDSA-N	262.356	4.494	0	40	CIAB	
Cc1ccc2[nH]c(C(=O)NCCC3=CCCCC3)cc2c1	4696055	IXGZOIULCDXAAF-UHFFFAOYSA-N	282.387	4.097	0	40	CIAB	
Cc1nc2cc(C34CC5CC(CC(C5)C3)C4)ccc2[nH]1	4730212	CCLDSBYUIAZFFK-UHFFFAOYSA-N	266.388	4.339	0	40	CIAB	
C[C@@]1(c2ccc3cccc(F)c3c2)OC(=O)c2ccccc21	4886839	OUXUASKLMJKPOF-IBGZPJMESA-N	292.309	4.413	0	40	CIAB	
Cc1cc(Nc2ccc(F)cc2)nc2ccccc12	5330640	FNKRFOSLRICTFQ-UHFFFAOYSA-N	252.292	4.426	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)/C=C/c1ccccc1	5467577	UVCXTRWGPBWSNQ-LHNRBYRGSA-N	259.393	4.032	0	40	CIAB	
C[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	5559220	OQSTVFXUGHPNOQ-JTQLQIEISA-N	294.181	4.484	0	40	CIAB	
Clc1ccccc1CN/N=C/C=C/c1ccccc1	8811526	BTRXLUFHOAOIEK-PXYULHTISA-N	270.763	4.129	0	40	CIAB	
CCn1nccc1NC(=O)c1ccc(C2CCCCC2)cc1	9377897	DXKNLIRHGVGJOV-UHFFFAOYSA-N	297.402	4.203	0	40	CIAB	
O=C(O)[C@@H](Oc1cccc(Cl)c1Cl)c1ccccc1	11954953	KVZZXAUDEDBEOL-ZDUSSCGKSA-N	297.137	4.198	0	40	CIAB	
O=C(Oc1ccccc1Cl)c1cc(-c2ccccc2)on1	15669784	VUZNWNVCQSMMEU-UHFFFAOYSA-N	299.713	4.214	0	40	CIAB	
O=C(NCc1ccccc1Cl)c1ccc(F)cc1Cl	17116790	KLWVFVPSFMMQFP-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
Clc1cnc(-c2ccccc2)n1-c1ccccc1	32500034	VVIOWSQDCCLDJX-UHFFFAOYSA-N	254.720	4.193	0	40	CIAB	
Cc1cc(C(C)(C)C)ccc1Oc1ccc(C(=O)O)cn1	37428937	XSWTUTFLIBBLAQ-UHFFFAOYSA-N	285.343	4.178	0	40	CIAB	in-vitro
Cc1ccc(F)c(NC(=O)Nc2ccc(C)c(C)c2)c1	51354197	XRQMEUDKUBCTMR-UHFFFAOYSA-N	272.323	4.395	0	40	CIAB	
FC(F)c1cc(Br)ccc1Br	66323382	IEPCGLUJNSMWTI-UHFFFAOYSA-N	285.913	4.149	0	40	CIAB	
CC(C)(NCc1ccccn1)c1cccc(C(F)(F)F)c1	67011474	UJYOPKRZHFGUFS-UHFFFAOYSA-N	294.320	4.125	0	40	CIAB	
CC(C)C[C@H](CNC(=O)c1cccc(F)c1)c1ccccc1	67319171	CHGYBWLHTUHUPD-QGZVFWFLSA-N	299.389	4.385	0	40	CIAB	
CCCCN1CCCC[C@H]1c1cccnc1N(CC)CC	72212921	MIJDXJBCHQVLDY-KRWDZBQOSA-N	289.467	4.255	0	40	CIAB	
Cc1ccnc(NCc2c(Cl)cccc2Cl)c1	72228425	ILBSKRVPLJLLRX-UHFFFAOYSA-N	267.159	4.309	0	40	CIAB	
CN(Cc1ccccc1)c1cc(Br)ccc1F	95915640	OVUZJOVOZXIFMD-UHFFFAOYSA-N	294.167	4.225	0	40	CIAB	
CC1=CCC[C@H](C)[C@H]1CN(C)[C@@H](C)c1ccccn1	97164478	ZLYLNQCODJGKTC-JYJNAYRXSA-N	258.409	4.067	0	40	CIAB	
COc1cccc(-c2nc(S)c(-c3ccc(C)cc3)[nH]2)c1	101415954	BNDIQXFBRABSNF-UHFFFAOYSA-N	296.395	4.349	0	40	CIAB	
O=C(O)c1c(-c2c(Cl)cccc2Cl)noc1C1CC1	142142901	RYDPZPPGEPZFAD-UHFFFAOYSA-N	298.125	4.224	0	40	CIAB	
Cc1ccccc1[C@@H](O)c1ccc2c3c(cccc13)CC2	158857750	DCBGGHYULIKGBR-HXUWFJFHSA-N	274.363	4.329	0	40	CIAB	
C[C@]1(C(=O)O)CCC[C@@H](c2ccc(Cl)cc2)C1	196492908	UNTZJJGIJDZICD-RISCZKNCSA-N	252.741	4.089	0	40	CIAB	
CCCCOc1ccc(NC(=O)C2(C)CCCC2)c(C)n1	225880937	NEFFETGCCPTQDR-UHFFFAOYSA-N	290.407	4.088	0	40	CIAB	
C[C@H](Cc1csc2ccccc12)NC(=O)[C@@H]1CC=CCC1	575606764	RUXFGZNZXTZVPC-ZIAGYGMSSA-N	299.439	4.305	0	40	CIAB	
Cc1ccccc1C(=O)NCc1ccc(-c2cccs2)o1	575609548	XPADKRNCUHKBBG-UHFFFAOYSA-N	297.379	4.247	0	40	CIAB	
Cc1nc(Cl)c2cc(-c3ccccc3)sc2n1	87614	BPICMBSKTMUFHY-UHFFFAOYSA-N	260.749	4.320	0	40	CIAB	in-vitro
Cc1ccccc1NC(=O)COc1ccccc1C(C)C	133441	SXGLZLWWCCBMNJ-UHFFFAOYSA-N	283.371	4.136	0	40	CIAB	
Cc1ccc2nc(SC(=O)c3ccccc3)nc(C)c2c1	261061	FLFVODSICAJIHG-UHFFFAOYSA-N	294.379	4.179	0	40	CIAB	
CC[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl	365367	BHUZWSCCBODZAR-ZETCQYMHSA-N	279.689	4.343	0	40	CIAB	
Cc1ccc2c(c1)-c1cc(C)nn1[C@@H](c1ccccc1F)N2	817730	SNMVDGHFHLFIAV-SFHVURJKSA-N	293.345	4.278	0	40	CIAB	
CCCCc1ccc(NC(=O)c2cccnc2Cl)cc1	2080116	XLUPEMURKBHNPH-UHFFFAOYSA-N	288.778	4.330	0	40	CIAB	
CC(C)c1nnc2sc(-c3cccc4ccccc34)nn12	2325975	QRRRKADBYNNKTJ-UHFFFAOYSA-N	294.383	4.129	0	40	CIAB	
CCCCC1OCC2(CO1)[C@H](C)C=C(C)C[C@H]2C	4026019	QXTHORFXVRBFMN-WXLSXGNJSA-N	252.398	4.158	0	40	CIAB	biogenic
FC(F)(F)c1cnc(/C=C/c2cccnc2)c(Cl)c1	4052647	KBYXWLOQANYBDT-ONEGZZNKSA-N	284.668	4.319	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@H](C)c1ccc(CC(C)C)cc1	4666414	DBSUDMNKEPOQCH-HUUCEWRRSA-N	275.436	4.293	0	40	CIAB	
CCCNCc1cccc(OCc2ccc(Cl)cc2)c1	6430958	XGKKCNHVABPDIL-UHFFFAOYSA-N	289.806	4.419	0	40	CIAB	
Clc1ccc2nc(-c3cc4ccccc4o3)cn2c1	6449032	TWBXPIDJRLSYCF-UHFFFAOYSA-N	268.703	4.401	0	40	CIAB	
Cc1ccc(NC(=S)NCc2ccccc2)cc1Cl	7558687	JGNGMVNPEFAYSZ-UHFFFAOYSA-N	290.819	4.135	0	40	CIAB	
Cc1ccc(NC(=O)c2c(F)cccc2Cl)c(F)c1	9314415	XNGRTCJWSPXVPK-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
O=C(c1cc2cc(Cl)ccc2o1)c1cccs1	11163307	ARSMKRNJLOQQHU-UHFFFAOYSA-N	262.717	4.379	0	40	CIAB	
Cc1cccc(C(=O)Nc2cccc3ncccc23)c1C	12848477	KIEXRTVBLDSJTP-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
C[C@H](NC(=S)Nc1ccc(F)c(F)c1)c1ccccc1	13787592	BZWSDWTXPPIJNQ-JTQLQIEISA-N	292.354	4.012	0	40	CIAB	
COCc1ccc(C(=O)Nc2cccc3ccccc23)cc1	23119991	CGXKPGNUJBZALB-UHFFFAOYSA-N	291.350	4.239	0	40	CIAB	
CC[C@H](C)Sc1nnc(C)c2cnn(-c3ccccc3)c12	23137554	CTZHXJSDMFQBED-NSHDSACASA-N	298.415	4.015	0	40	CIAB	
Nc1cc(C(=O)Nc2ccc3ccccc3c2)ccc1Cl	37014747	SWSMVLJIKYTFFH-UHFFFAOYSA-N	296.757	4.328	0	40	CIAB	
CC[C@@H]1CCCN(C(=O)Nc2ccc(SC)cc2)C1	40104220	CUKTWCOWRQGERH-GFCCVEGCSA-N	278.421	4.062	0	40	CIAB	
S=C(Nc1ccc2c(c1)CCC2)NC1CCCCCC1	64891629	CCZFZRAWQAZFDV-UHFFFAOYSA-N	288.460	4.185	0	40	CIAB	
CO[C@@H](C(=O)N(C)c1cccc(C(C)C)c1)c1ccccc1	72036095	ASVGWNBAQSFKBT-GOSISDBHSA-N	297.398	4.161	0	40	CIAB	
O=C(c1ccccc1)c1ccc(Nc2ccccc2)nc1	72225299	JWTXOSFBIAMOIG-UHFFFAOYSA-N	274.323	4.056	0	40	CIAB	
Cc1nc(C(=O)Nc2ccc3[nH]ccc3c2)c(C(C)C)s1	72402536	SIVMDENAZXOXTR-UHFFFAOYSA-N	299.399	4.309	0	40	CIAB	
Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccsc1	84077406	PRIGHQSQCBZFEB-UHFFFAOYSA-N	275.373	4.138	0	40	CIAB	
Cc1cccc([C@H]2CCCN2Cc2cnc(C3CC3)s2)n1	93453602	GKQXYTABWYZHKX-MRXNPFEDSA-N	299.443	4.061	0	40	CIAB	
Fc1cc(F)c(Cl)c(OC(F)(F)F)c1Cl	95215540	AFSQVTJYZKZLEL-UHFFFAOYSA-N	266.980	4.170	0	40	CIAB	
C[C@H](NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)c1ccccc1Cl	102445513	NZMMCAFBIXEOHH-XDQVBPFNSA-N	291.822	4.344	0	40	CIAB	
Cc1ccc2ccccc2c1C(=O)c1cccc(N)c1C	161106936	FCPSHRZNMWTMNB-UHFFFAOYSA-N	275.351	4.270	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)CCc1ccccc1	164118238	FTQBOSBCKTVEMJ-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
CCCCNCc1cc(C)n(Cc2ccc(C)cc2)c1C	223663430	KPAJZJYFAKWNSB-UHFFFAOYSA-N	284.447	4.351	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2cc(C)ccc2C)c(C)c1	224315591	ZAUFROWQTBFVSK-INIZCTEOSA-N	281.399	4.411	0	40	CIAB	
Cc1ccc(C)c(NC(=S)NC(C(C)C)C(C)C)c1	225325660	JVAQHSBCKYTLBP-UHFFFAOYSA-N	278.465	4.270	0	40	CIAB	
O=C(Oc1ccc2ccc(O)cc2c1)c1ccccc1Cl	365207	YWBUUQYSMOATJV-UHFFFAOYSA-N	298.725	4.418	0	40	CIAB	
CC(=O)c1ccc2c(c1)N(C(C)=O)c1ccccc1S2	1688806	JZADVKPETZDDHU-UHFFFAOYSA-N	283.352	4.038	0	40	CIAB	
CCCCCC[C@H](C)NCCOC(=O)Nc1ccccc1	1710556	IARONQIBEXQDAO-HNNXBMFYSA-N	292.423	4.184	0	40	CIAB	
COc1ccc2c(c1)C[C@H](C)[C@H]1[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]21	1727080	HCENAXNEEGIWHG-SGUWUFQGSA-N	298.426	4.366	0	40	CIAB	
Cc1ccccc1NC(=O)c1ccc(OC(F)(F)F)cc1	2620560	JLULZWCZDHWBFQ-UHFFFAOYSA-N	295.260	4.146	0	40	CIAB	
O=C(CSC1CCCCC1)c1ccccc1F	3256265	PRKDCODKDREVFD-UHFFFAOYSA-N	252.354	4.074	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2ccc(Cl)nc2)cc1	3356629	QAFGHXCIORRWQX-UHFFFAOYSA-N	274.751	4.111	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)/C=C/c1ccccc1Cl	3566394	YZPDGMMXUBSICN-VQHVLOKHSA-N	289.737	4.439	0	40	CIAB	
CCCCC1OCC2(CO1)[C@@H](C)CC(C)=C[C@H]2C	4026020	QXTHORFXVRBFMN-QVOMUQBLSA-N	252.398	4.158	0	40	CIAB	biogenic
CC1=C[C@@H](C)[C@H]2CO[C@H](CCc3ccccc3)[C@@H]1[C@H]2C	4026994	UVNGGCOBGXQNNU-UZJLFSMRSA-N	270.416	4.483	0	40	CIAB	
CCCC[C@H](O)CCCCCCCCCCCO	5298583	NOPAQAMCKAVUNW-INIZCTEOSA-N	258.446	4.431	0	40	CIAB	
C=Cn1c(C(=O)C(F)(F)F)cc(CCCCC)c1C	5792657	WHOJQORWALFWID-UHFFFAOYSA-N	273.298	4.375	0	40	CIAB	
Clc1ccc(-c2csc(NC3CC3)n2)s1	7274434	YDFJHZBHWKWNEX-UHFFFAOYSA-N	256.783	4.099	0	40	CIAB	
CCC[C@](C)(C(C)=O)C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C	13406076	NJPSIRBHIZWYBR-AAJLLMFJSA-N	296.451	4.386	0	40	CIAB	
CCN(c1ccc(C(F)(F)F)cc1N)C1CCCCC1	21049451	QRLCICLXYIDJPD-UHFFFAOYSA-N	286.341	4.447	0	40	CIAB	
CCOc1ccc(Nc2nnc(C)c3ccccc23)cc1	21960405	BNMJXXHYRMAIIA-UHFFFAOYSA-N	279.343	4.081	0	40	CIAB	
Cc1nc(-c2c[nH]c(C(=O)Nc3ccccc3C)c2)cs1	24060368	XLLRBCFEBXLQGC-UHFFFAOYSA-N	297.383	4.007	0	40	CIAB	
Cc1ccc(C(=O)/C=C\C(Cl)(Cl)Cl)cc1	33374025	TZWAXFZQMXKOHK-SREVYHEPSA-N	263.551	4.104	0	40	CIAB	
FC(F)(F)c1cc(Cl)nc(Cl)c1Cl	34264003	KCMZCZXPLOZOGG-UHFFFAOYSA-N	250.434	4.061	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)N[C@@H]1CCc2ccccc21	44845748	FOPYJOCSKFIVSX-OAHLLOKOSA-N	286.762	4.149	0	40	CIAB	
CCc1ccccc1NC(=O)[C@@H](CC)Oc1ccccc1C	44950144	RGQRYLKGVVYKHU-QGZVFWFLSA-N	297.398	4.354	0	40	CIAB	
C[C@H](NC(=O)N(C)[C@@H](C)C1CC1)c1ccc2ccccc2c1	79219212	QGLFVLPOPGXSEH-KBPBESRZSA-N	296.414	4.341	0	40	CIAB	
C[C@H](NCc1nc2ccccc2s1)c1ccccc1F	95939075	CIJQTMFKDSKXEK-NSHDSACASA-N	286.375	4.286	0	40	CIAB	
C[C@H](NC(=O)Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H]2CC[C@H]1C2	104562208	WEIXNZMXKQYGCW-YFPWBOGZSA-N	298.430	4.122	0	40	CIAB	
C1=CC[C@H]2[C@H]3c4[nH]c5ccccc5c4CCCN3C[C@@H]2C1	106588202	XGOIUNFXMAIFSF-KSMMKXTCSA-N	278.399	4.053	0	40	CIAB	biogenic
Cc1cc(CN[C@@H](C)c2ccc(OC(C)(C)C)cc2)on1	195565101	WXXPLTUENOLKML-ZDUSSCGKSA-N	288.391	4.011	0	40	CIAB	
CCc1ccc(-c2nn(Cc3ccccc3)c(N)c2C)cc1	199750625	AOXPZVLLUUKTCL-UHFFFAOYSA-N	291.398	4.051	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=S)Nc2ncccc2C)c1	225538552	WCDNBIBACJBREG-CQSZACIVSA-N	299.443	4.054	0	40	CIAB	
CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCCC)cc1	225617228	CMMVNPGVNZSQMS-QGZVFWFLSA-N	293.407	4.009	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1ccc(F)cc1OC	575357264	BBNKQBSLIKQADG-LLVKDONJSA-N	252.329	4.233	0	40	CIAB	
CC(=O)O[C@@]1(C)CC[C@]23C[C@H]1C(C)(C)[C@H]2CC[C@@H]3C	346653	HQKQRXZEXPXXIG-LPZDXIQQSA-N	264.409	4.181	0	40	CIAB	
CC(C)c1ccc2c(c1)C(=O)Cc1cc(N)ccc1S2	347452	QDIIEKAISBIPBF-UHFFFAOYSA-N	283.396	4.282	0	40	CIAB	
Cc1ccccc1C(=O)Nc1ccccc1Br	514154	AQRBZHRWMMJGME-UHFFFAOYSA-N	290.160	4.010	0	40	CIAB	
O=c1cc(-c2ccccc2Cl)oc2ccc(F)cc12	521920	RQTKBHAPLJZPJB-UHFFFAOYSA-N	274.678	4.253	0	40	CIAB	biogenic
Clc1ccc(NC2=NCCCS2)c2ccccc12	1673993	MYPICNWHTFGUDI-UHFFFAOYSA-N	276.792	4.398	0	40	CIAB	
Cc1ccc(NC(=O)CSC/C=C/c2ccccc2)cc1	2655053	PGLPPLRPYOBSMX-VMPITWQZSA-N	297.423	4.380	0	40	CIAB	
CCc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1	3351348	PFZLXZZGGVAJEN-UHFFFAOYSA-N	296.395	4.419	0	40	CIAB	
CN(Cc1ccccc1)C(=O)c1c(Cl)cccc1Cl	4177128	RNUFMQVTERVWSP-UHFFFAOYSA-N	294.181	4.266	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1ccccc1Cl	4666166	IQDHKBOTBNFASH-NSHDSACASA-N	253.773	4.495	0	40	CIAB	
C[C@@H](CC(=O)N[C@H](C)CCc1ccccc1)c1ccccc1	6176169	DBZJGQXPYGNZGH-DLBZAZTESA-N	295.426	4.318	0	40	CIAB	
Cc1ccc2[nH]c(Sc3ncnc4sccc34)nc2c1	7327842	GUILGNPIJMHFPY-UHFFFAOYSA-N	298.396	4.027	0	40	CIAB	
Fc1ccc(-c2ccc(CNC3CCCC3)o2)cc1	7524374	SHNLQCQCRWFCKI-UHFFFAOYSA-N	259.324	4.118	0	40	CIAB	
CCOc1ccc(NC(=O)c2cc(C)sc2C)cc1	7983713	ZTIHWRBSKMUTQP-UHFFFAOYSA-N	275.373	4.016	0	40	CIAB	
CC(=O)c1ccc(-c2sccc2Br)cc1	12370823	AMADTVLVNSCDKW-UHFFFAOYSA-N	281.174	4.380	0	40	CIAB	
CCC[C@H](C)COc1ccc(N)cc1C(F)(F)F	14630186	SONLHIDNGQCQBL-VIFPVBQESA-N	261.287	4.103	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)cc1Cl	16212315	URMVEZYCLZHSGE-WDMOLILDSA-N	294.851	4.123	0	40	CIAB	
C[C@@H](CC(=O)c1ccc2c(c1)CCO2)CC(C)(C)C	37358616	AVTNPIKNBQHXRM-LBPRGKRZSA-N	260.377	4.267	0	40	CIAB	
Cc1cc(Nc2cccc(F)c2)nc2ccccc12	40400816	MAYYAJPKTREWFC-UHFFFAOYSA-N	252.292	4.426	0	40	CIAB	
Cc1cc(CSc2nc(-c3ccccc3)cs2)no1	48324214	WBMBOBQUGICOJE-UHFFFAOYSA-N	288.397	4.399	0	40	CIAB	
C=Cc1cc2c(cc1O)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12	61887128	BFKMKTXWLSOMEF-NHQOTNMQSA-N	298.426	4.252	0	40	CIAB	
Fc1ccc(-c2ccn(CCCOc3ccccc3)n2)cc1	78467437	DBXJSHSLRFYTFO-UHFFFAOYSA-N	296.345	4.158	0	40	CIAB	
Cc1ccc(CNCc2csc(C3CCC3)n2)cc1	95093916	PNYJCCDACLJPCO-UHFFFAOYSA-N	272.417	4.009	0	40	CIAB	
O=C(c1ccc(Cl)c(F)c1)c1c(F)cc(F)cc1F	95916275	PHVDBXIMXAQVJB-UHFFFAOYSA-N	288.627	4.127	0	40	CIAB	
Fc1ccccc1-c1ccc2c(Cl)nccc2n1	96510321	MIHHNPUJUBBWFI-UHFFFAOYSA-N	258.683	4.089	0	40	CIAB	
CCCC1CCC([C@H]2CC[C@H](C(=O)O)CC2)CC1	100105570	JXPGQFKJNKWDKP-ZMYVRHLSSA-N	252.398	4.484	0	40	CIAB	
CS/C(=C/[N+](=O)[O-])Nc1cccc2c1[C@@H](C)CC2(C)C	100381854	LMVJJGSHPBUEIV-YWEFTTLKSA-N	292.404	4.322	0	40	CIAB	
CC1=Nc2ccccc2/C1=N\Nc1cccc(Cl)c1	107821005	DJUNUOMIYIDTJN-CYVLTUHYSA-N	269.735	4.262	0	40	CIAB	
Cc1ccc(C)c(C(=O)NCCSC2CCCCC2)c1	224442839	YXYPNJDJBSFJNR-UHFFFAOYSA-N	291.460	4.099	0	40	CIAB	
CCNc1ccc2oc(-c3cccc(C)c3)nc2c1	226282345	GPVZGQXVZNMMOF-UHFFFAOYSA-N	252.317	4.235	0	40	CIAB	
Fc1ccccc1[C@@H]1Nc2ccccc2[C@@H]2OCC[C@H]12	409189063	IBLPXGKOZWICEX-COXVUDFISA-N	269.319	4.070	0	40	CIAB	
CC(C)c1nc2ccccc2n1Cc1ccc(F)cc1	104933	WQNKRIKCGPUXGC-UHFFFAOYSA-N	268.335	4.347	0	40	CIAB	
CCOc1ccc(C(=O)Nc2cccc(C)c2)cc1OCC	503973	RLMIECUNUKTAJR-UHFFFAOYSA-N	299.370	4.045	0	40	CIAB	
c1ccc2cc(C3OCC4(CCC4)CO3)ccc2c1	1673877	FUWQJZPJJUIFLO-UHFFFAOYSA-N	254.329	4.056	0	40	CIAB	
CCCCOP(OCCCC)c1ccccc1	2560596	YBAAIJIDIRQVLY-UHFFFAOYSA-N	254.310	4.257	0	40	CIAB	
CCCn1c(/C=C/c2ccco2)nc2ccccc21	5455189	MVDXNFUAQNWZER-MDZDMXLPSA-N	252.317	4.210	0	40	CIAB	
O=C1c2ccccc2N[C@@H](c2ccc(Cl)cc2)N1C1CC1	7885997	NJJUFBHLLXLIPG-MRXNPFEDSA-N	298.773	4.069	0	40	CIAB	
CC(=O)Nc1ccc(SCc2nc3ccccc3o2)cc1	8330601	ZIFWEHKLSSOSIP-UHFFFAOYSA-N	298.367	4.079	0	40	CIAB	
O=C(c1ccc2ccccc2n1)N1CCC[C@H]2CCCC[C@@H]21	10448426	CZVUXNYRUABXEV-QAPCUYQASA-N	294.398	4.030	0	40	CIAB	
N=C(N)c1cc(C(F)(F)F)ccc1Sc1ccccc1	37334759	LSRYRCDDTCXKIJ-UHFFFAOYSA-N	296.317	4.141	0	40	CIAB	
CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1cccc(C)c1	38771475	FJWLJVUWNXCVLW-QGZVFWFLSA-N	297.398	4.408	0	40	CIAB	
Cc1ccc(NC(=O)N[C@H](C)c2ccc(C)o2)c(C)c1	40095410	SZFHSLCKNBCVAI-CYBMUJFWSA-N	272.348	4.088	0	40	CIAB	
Cc1ccc2nc(-c3c(F)cccc3Cl)[nH]c2c1	41005842	FDBSQRKYTNEDTH-UHFFFAOYSA-N	260.699	4.331	0	40	CIAB	
Fc1cccc(OCc2ccccc2Br)c1	42205718	PSHBCQIFFXHLII-UHFFFAOYSA-N	281.124	4.167	0	40	CIAB	
OCc1ccc(OCc2ccc(Cl)cc2)c(Cl)c1	43490299	OQJYUZLLOQQAKP-UHFFFAOYSA-N	283.154	4.065	0	40	CIAB	
Cc1ccc([C@H]2CCCN2C(=O)Nc2ccncc2)cc1C	70700417	ICFXSOBLXZLGLM-QGZVFWFLSA-N	295.386	4.067	0	40	CIAB	
CNc1ccc([C@@H]2CCCCN2Cc2ccccc2)c(C)n1	72219126	LNSSZIAWWXKORR-SFHVURJKSA-N	295.430	4.159	0	40	CIAB	
Cc1ccc(SCC(=O)Nc2cccc(F)c2C)cc1	73393112	FVVJQCBMWRIWOB-UHFFFAOYSA-N	289.375	4.173	0	40	CIAB	
C[C@@H](NC(=O)OC(C)(C)C)c1cccc2ccccc12	78574171	BXIZIFGFKQCKCN-GFCCVEGCSA-N	271.360	4.426	0	40	CIAB	
C[C@@H](NCc1ccco1)c1nc(-c2ccccc2)cs1	78656957	CLNINJYGCNMUBJ-GFCCVEGCSA-N	284.384	4.254	0	40	CIAB	
O=C(c1ccccc1Cl)c1ccnc2ccccc12	83296009	OHGJDJLGGXGEOK-UHFFFAOYSA-N	267.715	4.119	0	40	CIAB	
C[C@H]1CCc2[nH]c3c(Br)cccc3c2C1	83728997	JYIWVPMTAWFTDI-QMMMGPOBSA-N	264.166	4.055	0	40	CIAB	
CC(C)[C@@H]1C[C@@H](NCCc2ccccc2)C[C@H](C(C)C)O1	1547200745	BYCKRXRTVJPGNC-REPLKXPHSA-N	289.463	4.047	0	40	CIAB	
Cc1nc2cc(-c3ccccc3)nn2c(C(C)(C)C)c1C	202348	NFORAFGMQHHSNS-UHFFFAOYSA-N	279.387	4.311	0	40	CIAB	
CCC(CC)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1	364403	OBBPSQWEBAHCBL-UHFFFAOYSA-N	295.382	4.292	0	40	CIAB	
Cc1ccc(C)c(NC(=O)CSc2ccccc2)c1	379603	GFQRBEPCFRZJBG-UHFFFAOYSA-N	271.385	4.034	0	40	CIAB	
Fc1ccc(Cn2c(-c3ccco3)nc3ccccc32)cc1	1422117	NBNPGUFCAVHQBJ-UHFFFAOYSA-N	292.313	4.484	0	40	CIAB	
CC(C)N(CCOC(=O)Nc1cccc(Cl)c1)C(C)C	1671725	MLBBYZCIDQWWGT-UHFFFAOYSA-N	298.814	4.007	0	40	CIAB	
Nc1cc(OCC(F)(F)F)cc(Oc2ccccc2)c1	2549463	MLQUKCWWEZTBNT-UHFFFAOYSA-N	283.249	4.002	0	40	CIAB	
O=C1C[C@H](c2ccccc2F)Sc2ccccc2N1	2784007	GGXFXYALXNFSMA-CQSZACIVSA-N	273.332	4.001	0	40	CIAB	
Cc1cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc(C)c1O	3295043	JOXYEVJUFWSVQH-VGOFMYFVSA-N	299.757	4.155	0	40	CIAB	
CCCCCNC(=O)c1ccc(-c2ccccc2)cc1	5418625	MEMYBKKSCDCOGT-UHFFFAOYSA-N	267.372	4.274	0	40	CIAB	
Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl	5891182	IWPNNZQDEWJJPM-UHFFFAOYSA-N	279.126	4.384	0	40	CIAB	
Oc1c(Cl)cc(Cl)cc1Cc1ccccc1	5933713	MJTIYXIISJNFMG-UHFFFAOYSA-N	253.128	4.290	0	40	CIAB	
CC[C@H](NC(=O)/C=C/c1ccccc1)c1ccc(C)cc1	7792444	HCAWOALDAUFSBI-BJRSVTDJSA-N	279.383	4.276	0	40	CIAB	
CCc1noc(C)c1C(=O)Nc1ccc(C(C)(C)C)cc1	8329174	MBBWFVAXWZKGJG-UHFFFAOYSA-N	286.375	4.095	0	40	CIAB	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc3[nH]ccc3c2)C1	13623893	URZDFIWYIIBQNA-DNVCBOLYSA-N	296.414	4.209	0	40	CIAB	
Clc1cccc(CNC23CC4CC(CC(C4)C2)C3)c1	16398826	DZRCNOZUGSTYDL-UHFFFAOYSA-N	275.823	4.398	0	40	CIAB	
CCc1nc2sc3c(c2c2ccc(S)n12)CCCC3	26802904	LHZPJTFKSMBIRA-UHFFFAOYSA-N	288.441	4.279	0	40	CIAB	
CC(C)(C)c1ccc(-c2ccc(OCC(=O)O)cc2)cc1	33427888	FIOPEJFXMATQKG-UHFFFAOYSA-N	284.355	4.115	0	40	CIAB	
CC(C)(C)c1ccc(-c2n[nH]c(-c3ccc(N)cc3)n2)cc1	40169519	SWSQNTVUYKAOOB-UHFFFAOYSA-N	292.386	4.018	0	40	CIAB	
CC[C@@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccccc1	44904860	VRMLXJGHCKLDHM-JIIJFUIFSA-N	283.346	4.106	0	40	CIAB	
CCN(CC)C(=O)c1ccc(-c2ccc(Cl)cc2C)o1	45954214	ZXAUFAQAYKMPGS-UHFFFAOYSA-N	291.778	4.390	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2C[C@@H]2C)c(OCc2ccccc2)c1	55784766	UFHSCFBBSFJJBV-HOCLYGCPSA-N	295.382	4.169	0	40	CIAB	
Cc1nnc([C@H](C)S[C@@H]2CCCc3ccccc32)o1	69870169	HGWWLFWIMBSYSZ-IINYFYTJSA-N	274.389	4.250	0	40	CIAB	
c1ccc(C2CCN(c3ncnc4ccsc34)CC2)cc1	84525560	ZLFZUPOMWXHHDR-UHFFFAOYSA-N	295.411	4.075	0	40	CIAB	
CC(C)CCOc1cc(C(=O)C(F)(F)F)cc(F)c1F	95732729	SKWBISLDTXVDFO-UHFFFAOYSA-N	296.235	4.135	0	40	CIAB	
CC(C)(C)Oc1ccc(C(=O)c2ccccc2)cc1	95916062	NOZSKQYGIIOONC-UHFFFAOYSA-N	254.329	4.095	0	40	CIAB	
CSc1ccc(C(=O)c2ccc(F)cc2Cl)cc1	95917258	RVSFONCJPDAQKO-UHFFFAOYSA-N	280.751	4.432	0	40	CIAB	
CCOC(=O)[C@@H](C)Nc1ccc(-c2ccc(C)cc2)cc1	95951495	DWMOYNMRRRRNFP-CQSZACIVSA-N	283.371	4.026	0	40	CIAB	
CCCOc1ccccc1C(=O)Nc1ccc(F)cc1F	96319240	MDXZPRIYPZBMMF-UHFFFAOYSA-N	291.297	4.006	0	40	CIAB	
Cc1cc(CN[C@H](C)c2ccc(OC(C)(C)C)cc2)on1	195565103	WXXPLTUENOLKML-CYBMUJFWSA-N	288.391	4.011	0	40	CIAB	
CC[C@H](C)Oc1c(Br)ccc2cccnc12	225390365	IEFMOELKBIQBAB-VIFPVBQESA-N	280.165	4.175	0	40	CIAB	
CCOc1ccc(Cc2cc(O)ccc2Cl)cc1	504395047	HCEHZWDDVOFGKQ-UHFFFAOYSA-N	262.736	4.035	0	40	CIAB	in-vitro
CC1CCN(c2cc(C(C)C)c3cccc(O)c3n2)CC1	685938555	WGYTUYPTFYBOLJ-UHFFFAOYSA-N	284.403	4.300	0	40	CIAB	
CC(C)c1ccccc1OCC(=O)N[C@H](C)c1ccccc1	133483	ZVUAGRPKTPJYLG-OAHLLOKOSA-N	297.398	4.066	0	40	CIAB	
Cc1ccc(-c2csc3[nH]cnc(=S)c23)cc1	137235	HHXOKTMWDMZDKB-UHFFFAOYSA-N	258.371	4.329	0	40	CIAB	
CC1CCN(C(=O)Nc2cccc3ccccc23)CC1	401512	JIDSVFQNQKOTDX-UHFFFAOYSA-N	268.360	4.104	0	40	CIAB	
CCCCCc1nc2ccccc2c(=O)n1-c1ccccc1	1832259	AZPWGXSIGUNZRG-UHFFFAOYSA-N	292.382	4.118	0	40	CIAB	
Cc1cc(OCCCCCN2CCCC2)ccc1Cl	3337115	CCJWRQJDAJIKRW-UHFFFAOYSA-N	281.827	4.293	0	40	CIAB	
Cc1nc2ccccc2nc1OCc1cccc(Cl)c1	3423542	LPUUHMIWHPZXGE-UHFFFAOYSA-N	284.746	4.171	0	40	CIAB	
C[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2[C@H]3CC=CC[C@@H]3CN12	4026705	PVBRJYQZDMXBMF-LJPSSGMGSA-N	278.399	4.052	0	40	CIAB	
CCCCc1ccc2nc(NC(=O)CCC)sc2c1	4723996	JGKRAALYMARDBR-UHFFFAOYSA-N	276.405	4.378	0	40	CIAB	
O[C@H](C[C@H]1CCCCN1)c1ccc2c(c1)oc1ccccc12	4917007	LKHZVNUBYURFCB-RHSMWYFYSA-N	295.382	4.152	0	40	CIAB	in-vitro
C[C@H](N)[C@@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C	5275252	LFSRKKRTSWCPDC-YQRXSXSWSA-N	299.458	4.212	0	40	CIAB	
CCNCc1cc(Cl)ccc1OCc1ccc(F)cc1	6497324	VSYVGXKCKXXSAD-UHFFFAOYSA-N	293.769	4.168	0	40	CIAB	
CCCCCNCc1cc(Cl)c(OC)c(OCC)c1	7261235	MMQNWMZYDRVSNB-UHFFFAOYSA-N	285.815	4.027	0	40	CIAB	
COc1c(C)cccc1C(=O)Nc1ccc2ccccc2c1	9141499	VODWJRLDXRLZNF-UHFFFAOYSA-N	291.350	4.409	0	40	CIAB	
O=C(C[C@H]1C=CCC1)NCc1ccc(-c2ccc(F)cc2)o1	12943744	DXEBHBBYJXHEDO-ZDUSSCGKSA-N	299.345	4.058	0	40	CIAB	
C[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)s1)C1CC1	23040408	NXWCLJVXWJYQSE-JTQLQIEISA-N	289.375	4.083	0	40	CIAB	
CSc1c2c(nn1-c1ccccc1)-c1ccccc1C2	26897236	YSTKZNRCFAWDSE-UHFFFAOYSA-N	278.380	4.165	0	40	CIAB	
CC(C)(C)SCC(=O)c1cccc(Br)c1	34981023	LFJKIMFGNIALCF-UHFFFAOYSA-N	287.222	4.164	0	40	CIAB	
FC(F)(F)c1cnc(-c2ccccc2)c(Cl)c1	47207421	LZLQDQBSZUWASF-UHFFFAOYSA-N	257.642	4.421	0	40	CIAB	
O=C(CC/C=C/c1ccc(O)cc1)CCc1ccc(O)cc1	64528088	PDFRZPRYDQDKCQ-HNQUOIGGSA-N	296.366	4.093	0	40	CIAB	biogenic,in-vitro
C[C@H](Sc1ccncc1)c1ncc(C(C)(C)C)o1	95430774	VTOVVQARNFZWBZ-JTQLQIEISA-N	262.378	4.220	0	40	CIAB	
CCCCCOc1ccc(Br)c(C)c1	95915309	DGGGRCAHDYGBOW-UHFFFAOYSA-N	257.171	4.327	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(F)c(Cl)c2)c(C)c1	95916812	QYERTPPWCZZPNZ-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
CC(C)c1ccc(N2Cc3ccccc3C2=N)cc1	100927268	VQLAVEDFUZANND-UHFFFAOYSA-N	250.345	4.156	0	40	CIAB	
COc1ccc(NC(=O)C(C)(C)Cc2ccccc2)c(C)c1	117646148	JOBIUYKLRDWZAJ-UHFFFAOYSA-N	297.398	4.211	0	40	CIAB	
Cc1ccccc1NC(=O)c1cc(-c2ccc(F)cc2)on1	177695789	NXDWISYPMNYBOH-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
O=C(CCC1CCCC1)c1cc(F)c(F)c(F)c1	305895921	ICLJOFGLRNRRNS-UHFFFAOYSA-N	256.267	4.257	0	40	CIAB	
O=C1OC(c2ccccc2)=N/C1=C/c1cccc2ccccc12	58744	YYCXXTRMDFPLAF-QGOAFFKASA-N	299.329	4.184	0	40	CIAB	
CCOc1ccc(C(=O)Nc2cccc3ccccc23)cc1	482816	IBOZJLOOSSKGGE-UHFFFAOYSA-N	291.350	4.491	0	40	CIAB	
Cc1ccccc1NC(=O)Oc1ccccc1-n1cccc1	1400963	DDASJUFKGWZKSZ-UHFFFAOYSA-N	292.338	4.397	0	40	CIAB	
CCCCC(CCCC)(C(=O)NC)c1ccccc1	1872855	IWXSGLZUXAZFRK-UHFFFAOYSA-N	261.409	4.051	0	40	CIAB	
COc1ccccc1C(=O)Nc1c(Cl)cccc1Cl	2780074	FVOARQOPPNATSM-UHFFFAOYSA-N	296.153	4.254	0	40	CIAB	
CCc1ccc([C@@H]2C[C@@H](C(F)F)n3nc(C)cc3N2)cc1	2783616	UIACVJCCUIDCJC-KBPBESRZSA-N	291.345	4.117	0	40	CIAB	
ON(/C=C(\Br)c1ccccc1)c1ccccc1	3846332	UVLISDQFOUNDGB-KAMYIIQDSA-N	290.160	4.276	0	40	CIAB	
CC(C)[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21	4133096	VKSLMUGQQGBHEW-HKUYNNGSSA-N	292.382	4.212	0	40	CIAB	
CC[C@@H](NC(=O)/C=C/c1ccccc1)c1cccs1	4550899	JUZVHZIXPRSCHD-PLSXKVAHSA-N	271.385	4.029	0	40	CIAB	
Fc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](c1ccccc1)N2	4997836	FTARFUAQODEMLY-QGTPRVQTSA-N	283.346	4.460	0	40	CIAB	
CCCCOc1ccc(NC(=O)c2ccccc2NC)cc1	5978402	ADJMCESTIPUETQ-UHFFFAOYSA-N	298.386	4.160	0	40	CIAB	
CCCCOc1ccc(NC(=O)CCc2ccccc2)cc1	6264445	ZGUDWUSESOONPA-UHFFFAOYSA-N	297.398	4.437	0	40	CIAB	
CCCOc1ccc(C(=O)Nc2cccc(C)c2)cc1OC	6891105	SBNUSUYGIQQZRI-UHFFFAOYSA-N	299.370	4.045	0	40	CIAB	
CCCCCCNCc1ccc(OCC)c(OCC)c1	7261025	PNRQAYSVFKKUKO-UHFFFAOYSA-N	279.424	4.154	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2cc(F)cc(F)c2)c(Cl)c1	7803507	TZXZYHZPIRFKRC-UHFFFAOYSA-N	295.716	4.487	0	40	CIAB	
CCN(C(=O)c1cc2ccccc2o1)c1ccccc1C	12866184	GYJHOSCYWNIXPL-UHFFFAOYSA-N	279.339	4.408	0	40	CIAB	
Cc1cccnc1NC(=O)Nc1cccc(Cl)c1Cl	13319988	JXSCPOWTBFENJB-UHFFFAOYSA-N	296.157	4.341	0	40	CIAB	
CCCOc1ccccc1C(=O)Nc1ccc(C)cc1	14036494	QOCPMWHFFQZCBW-UHFFFAOYSA-N	269.344	4.036	0	40	CIAB	
CC1CCC(NC(=O)/C=C/c2ccc(Cl)s2)CC1	14348010	LRXVIESSOGBNNC-VQHVLOKHSA-N	283.824	4.110	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1ccc2c(c1)CCCC2	17340677	JDIOMBLAXOMPCN-UHFFFAOYSA-N	279.383	4.435	0	40	CIAB	
COc1ccc(N[C@@H]2CCCc3ccccc32)cc1	19964904	PZWUTFPFWTWPMP-QGZVFWFLSA-N	253.345	4.185	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H]2CCCc3ccccc32)c(C)c1	32755151	OHINFHXNQCVVAV-QGZVFWFLSA-N	279.383	4.362	0	40	CIAB	
Cc1cccc(NC(=O)Cc2cccc3cccnc23)c1C	32874036	BLKIWSXAOJHYHM-UHFFFAOYSA-N	290.366	4.033	0	40	CIAB	
Cc1cc(C)c(NC(=O)N[C@@H](C)C(C)C)c(Cl)c1	40023877	VMYSFOPYFFMPOJ-NSHDSACASA-N	268.788	4.123	0	40	CIAB	
CC(C)(C)c1ccc(O[C@H]2CCNC2)c(C(C)(C)C)c1	42774696	RVLIWAXITSBSHD-AWEZNQCLSA-N	275.436	4.022	0	40	CIAB	
CCC(C)(C)c1ccc(OC[C@H]2CCCNC2)c(Cl)c1	42775300	PRJYAWUSEKQKPZ-ZDUSSCGKSA-N	295.854	4.406	0	40	CIAB	
Cc1cccc(Nc2ncc(Br)cc2C)c1	42784024	VKYFARGCCOEAEG-UHFFFAOYSA-N	277.165	4.205	0	40	CIAB	
C[C@H](Cc1ccccc1Cl)NC(=O)Nc1ccccc1	48311985	LJTCRZJJBMBSHR-GFCCVEGCSA-N	288.778	4.093	0	40	CIAB	
CC(C)n1ncc2c1N=C(O)C[C@H]2c1cccc(Cl)c1	71283570	GFQWPCQMEAPSGU-LBPRGKRZSA-N	289.766	4.241	0	40	CIAB	
CCCN1CCC[C@@H]1c1cccnc1N1CCCCCC1	72216703	HJIAKZWWKKXNGK-QGZVFWFLSA-N	287.451	4.009	0	40	CIAB	
S=C(NC1CCCCC1)N(CC1CCCCC1)C1CC1	84543951	LYXBEZNJXMLNSC-UHFFFAOYSA-N	294.508	4.238	0	40	CIAB	
CC(C)CNCc1ccc(Br)c2ccccc12	85391750	WYYMZEZBOSZBNG-UHFFFAOYSA-N	292.220	4.348	0	40	CIAB	
CC(C)Oc1ccc(NC(=O)C2(C)CC2)c2ccccc12	225930863	WTIFVTWDVHZDBA-UHFFFAOYSA-N	283.371	4.366	0	40	CIAB	
CCN(CC)c1cc(O)c2c(Cl)csc2c1	228948618	VTVUGJGBIVCVHG-UHFFFAOYSA-N	255.770	4.107	0	40	CIAB	
C[C@H]1CC(C)(C)C[C@]2(C1)NN=C(c1ccccc1)S2	409086506	QVCBIWMOFRTQCA-BLLLJJGKSA-N	274.433	4.227	0	40	CIAB	
CCc1ccc(N2C(=O)c3ccccc3NC2(C)C)cc1	35121	ADAKMHIFFKPWKE-UHFFFAOYSA-N	280.371	4.057	0	40	CIAB	
COc1ccc2oc(=O)c(-c3ccc(Cl)cc3)cc2c1	58004	ZWNDSVHCSBDUFM-UHFFFAOYSA-N	286.714	4.122	0	40	CIAB	biogenic
Brc1ccc(-c2cc3ccccn3c2)cc1	59594	QQJSQCXEFBNJIZ-UHFFFAOYSA-N	272.145	4.369	0	40	CIAB	biogenic
Clc1cccc(Nc2ncnc3ccccc23)c1	118581	ZKKVUIPXPPDIRD-UHFFFAOYSA-N	255.708	4.027	0	40	CIAB	
CC(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1	149432	FBUHEMAIVFORGZ-UHFFFAOYSA-N	294.379	4.436	0	40	CIAB	
CC[C@H](C(=O)Nc1ccc(F)c(F)c1)c1ccccc1	253561	NLZOOFGLGDYVMM-ZDUSSCGKSA-N	275.298	4.097	0	40	CIAB	
CC1(C)COC(c2sc3ccccc3c2Cl)=N1	309622	PPTYCEGWSAFHKC-UHFFFAOYSA-N	265.765	4.110	0	40	CIAB	
Brc1ccc(/C=C/c2ccncc2)cc1	362499	NCCUVLVSLIAHIC-OWOJBTEDSA-N	260.134	4.015	0	40	CIAB	
CCCN1CCn2c3c(c4cc(Cl)ccc42)CCC[C@H]31	517462	DESAPYFZNNGTSP-MRXNPFEDSA-N	288.822	4.398	0	40	CIAB	biogenic
CCC(=O)Nc1nc(-c2ccc(C(C)C)cc2)cs1	567755	GGESRRPYJOBCIC-UHFFFAOYSA-N	274.389	4.282	0	40	CIAB	
Cc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2O)cc1	1923866	ABQVUQUBJJYYRM-UHFFFAOYSA-N	280.323	4.091	0	40	CIAB	
CSc1ccc([C@H]2NN=C(c3ccccc3)S2)cc1	2052391	XLMOXUBIZAOHKV-HNNXBMFYSA-N	286.425	4.105	0	40	CIAB	
Cc1ccccc1CSCC(=O)N[C@H](C)c1ccccc1	3380461	LJYIFCWPVYZVPZ-OAHLLOKOSA-N	299.439	4.106	0	40	CIAB	
CSc1cccc(NC(=O)c2sccc2C)c1	3426719	ASGVURVUKRYZRX-UHFFFAOYSA-N	263.387	4.031	0	40	CIAB	
c1ccc(CCN2CCC3=C(CCc4ccccc43)C2)cc1	4040585	CTGJCBHUIMTVHX-UHFFFAOYSA-N	289.422	4.335	0	40	CIAB	
CCCCCc1ccc(C(=O)Nc2ccc(O)cc2)cc1	5712466	ZZBIGNCDUKYIRC-UHFFFAOYSA-N	283.371	4.377	0	40	CIAB	
Cc1ccc(C)c(NC(=O)COc2c(C)ccc(C)c2C)c1	5750542	KCZKFTJZLJPDAB-UHFFFAOYSA-N	297.398	4.246	0	40	CIAB	
Cn1c(SCc2cccc3ccccc23)nnc1C1CC1	7235287	JKAGDLQBNOUKCC-UHFFFAOYSA-N	295.411	4.138	0	40	CIAB	
CCc1ccc(NC(=O)NCCCc2ccccc2)cc1	8086247	CNXPKAUMVRDAIE-UHFFFAOYSA-N	282.387	4.003	0	40	CIAB	
CC(C)c1ccc(C(=O)N[C@@H](C)c2ccccc2F)cc1	12767993	OUZHYJKATNENGY-ZDUSSCGKSA-N	285.362	4.440	0	40	CIAB	
O=C(Nc1ccccc1Cl)[C@@H]1CCCc2ccccc21	12977509	AKTXKBMJUFLINR-CQSZACIVSA-N	285.774	4.399	0	40	CIAB	
CCCCc1ccc(NC(=O)N[C@@H](C)c2ccccn2)cc1	13331897	BEOHGQVJLPDCMT-AWEZNQCLSA-N	297.402	4.307	0	40	CIAB	
Cc1cc(C)cc(OCCN[C@@H](C)c2ccccc2)c1	19737850	XZFHCAJZWLGQRA-INIZCTEOSA-N	269.388	4.033	0	40	CIAB	
Cc1ccc(CNC(=O)C2(c3ccccc3)CCCC2)cc1	29109996	NYUWBXPCUQYFBM-UHFFFAOYSA-N	293.410	4.123	0	40	CIAB	
CCc1ccccc1NC(=O)Cc1csc(C(C)C)n1	31686536	MQYFSYQHTWMYSC-UHFFFAOYSA-N	288.416	4.010	0	40	CIAB	
C[C@H](NCc1nc2ccccc2o1)c1ccccc1Cl	32797252	WIYXSYHFRYXNDX-NSHDSACASA-N	286.762	4.332	0	40	CIAB	
NCc1ccccc1-c1ccc(Cl)cc1Cl	42372773	NUOPVWPBGUZVPG-UHFFFAOYSA-N	252.144	4.119	0	40	CIAB	in-vitro
O=Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1Cl	43179095	IICOKXBMCOZKBD-UHFFFAOYSA-N	291.681	4.295	0	40	CIAB	
Cc1cc(C)cc(C(=O)c2ccccc2Br)c1	43210135	BSDCPFDFWJHLGP-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
O=C(c1ccccc1Cl)c1cncc2ccccc12	45028881	ZXMLXSHKJURURZ-UHFFFAOYSA-N	267.715	4.119	0	40	CIAB	
c1ccc2c(N3CCC[C@H]3c3ccsc3)ncnc2c1	48231657	LGQGZCPLLMOGHB-HNNXBMFYSA-N	281.384	4.033	0	40	CIAB	
COc1cccc(-c2nc3cc(C)c(C)cc3o2)c1	62536657	RFEJPQSLAZAAED-UHFFFAOYSA-N	253.301	4.120	0	40	CIAB	
CN(c1ccccn1)c1ccc(Br)cc1Cl	95915855	VOLUJXZQEMCGBP-UHFFFAOYSA-N	297.583	4.265	0	40	CIAB	
CC(C)(C)c1cc(C(C)(C)C)c2[nH]c(=O)ccc2c1	96171840	SFJSGPROTHGGOF-UHFFFAOYSA-N	257.377	4.123	0	40	CIAB	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)Nc1ccccc1)C2	100994566	QTKGGAPMBBAZOD-SUYBPPKGSA-N	273.376	4.450	0	40	CIAB	
CCOC(=O)N1CCCC[C@@H](c2ccc(Cl)cc2)C1	206878400	RDLLTYKYFPMEAU-CYBMUJFWSA-N	281.783	4.066	0	40	CIAB	
CC1=CC(C)(C)N(C(C)C)c2cc(F)c(C=O)cc21	223791095	OZZQNFDMTFNZCB-UHFFFAOYSA-N	261.340	4.049	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)C(Cl)(Cl)Cl	306967699	GWNGGAYWGULJGY-UHFFFAOYSA-N	271.958	4.201	0	40	CIAB	
Cc1ccsc1/C=C1\Sc2ccccc2NC1=O	409095259	HFEPUSFVAXTNTH-JYRVWZFOSA-N	273.382	4.142	0	40	CIAB	
C[C@H]1C[C@@H](OC(=O)Nc2ccccc2)CC(C)(C)C1	185990	AMBJBPWGJOWIGH-GXTWGEPZSA-N	261.365	4.450	0	40	CIAB	
CC[C@H](C)NCc1cccc(OCc2ccccc2)c1	251640	FTVPROHHZAICOH-HNNXBMFYSA-N	269.388	4.154	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1	363751	FFUHAMNWQGWTNB-UHFFFAOYSA-N	279.261	4.266	0	40	CIAB	
O=C(c1ccc(F)cc1)c1ccc(Cl)cc1Cl	394713	UVAKGOJIHCGXID-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
O=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccncc1	483312	WGVBOMRTMGRJGA-SNAWJCMRSA-N	293.153	4.040	0	40	CIAB	
Nc1nnc(SCc2ccc(-c3ccccc3)cc2)s1	552075	YOEVPMCYBOPHRI-UHFFFAOYSA-N	299.424	4.080	0	40	CIAB	
c1ccc(CC(Cc2ccccc2)c2cnccn2)cc1	1675708	UIHRFKBSTGVHGD-UHFFFAOYSA-N	274.367	4.046	0	40	CIAB	
Oc1cccc2ccc(Oc3cccc4cccnc34)nc12	2894772	GJWSYLIPNWMZAI-UHFFFAOYSA-N	288.306	4.281	0	40	CIAB	
CC[C@@H]1CCCCN1C(=S)Nc1c(C)cccc1C	3261120	LEWIXQPJEPETKB-CQSZACIVSA-N	276.449	4.265	0	40	CIAB	
CCC[C@@H]1O[C@@H](c2ccc(OCC)cc2)OC[C@@H]1CC	4775030	QSGLERBNFNPYRB-JQFCIGGWSA-N	278.392	4.326	0	40	CIAB	
O[C@@H](CN1CCCCC1)c1ccc2oc3ccccc3c2c1	5339438	UOGYBJACYJSPLK-KRWDZBQOSA-N	295.382	4.105	0	40	CIAB	
Cc1ccc(C)c(OCCC(=O)Nc2ccccc2C)c1	6339599	CKMSUPLYADTVPZ-UHFFFAOYSA-N	283.371	4.019	0	40	CIAB	
Cc1cc2nc(SC3CCCC3)c3ccccc3n2n1	7737802	BRPNBIKDZQKGDW-UHFFFAOYSA-N	283.400	4.226	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2cc3ccccc3o2)cc1	8062426	JANHJVFJBKLOOC-CYBMUJFWSA-N	279.339	4.232	0	40	CIAB	
CSCc1ccc(C(=O)Nc2cc(C)ccc2C)o1	9314417	FDCQRHWJKHOEAQ-UHFFFAOYSA-N	275.373	4.012	0	40	CIAB	
C[C@H](NC(=O)c1cccc(Cl)c1Cl)c1ccccc1	12599232	RSAWHOYGOXPJPP-JTQLQIEISA-N	294.181	4.484	0	40	CIAB	
CC(C)[C@H](NC(=O)Nc1ccccc1)c1ccc(F)cc1	14188248	ITQVHPMSZZDDIQ-INIZCTEOSA-N	286.350	4.345	0	40	CIAB	
CC[C@H](C(=O)N[C@H](C)c1ccccc1OC)c1ccccc1	15967105	FYGYDSCQJCVKSV-ZBFHGGJFSA-N	297.398	4.066	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc3ccc(C)nc23)cc1	16292059	XKIARZIYZHIDIB-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
N#[N+]c1[nH]nc2nnc(-c3ccccc3)c(-c3ccccc3)c12	16492334	YJVKFRPDSWUUPS-UHFFFAOYSA-N	299.317	4.171	0	40	CIAB	
CC(C)n1cncc1-c1c[nH]nc1-c1ccc(Cl)cc1	19697169	MVDGWPTYBASOKY-UHFFFAOYSA-N	286.766	4.175	0	40	CIAB	
CC(C)N(C(=O)SC/C(Cl)=C\Cl)C(C)C	31771140	SPANOECCGNXGNR-WEVVVXLNSA-N	270.225	4.277	0	40	CIAB	
O=C(c1ccccc1Cl)N1CCC[C@@H]1c1ccsc1	32931108	RCJKOACFTFBPFV-CQSZACIVSA-N	291.803	4.379	0	40	CIAB	
CC(=O)Nc1ccc(OCc2ccc(F)cc2Cl)cc1	36654578	VLWQKOKBSSXZRP-UHFFFAOYSA-N	293.725	4.017	0	40	CIAB	
COc1ccc(OC)c(C(=O)C[C@H](C)CC(C)(C)C)c1	37353773	PNOCQMYHYCYRIT-LBPRGKRZSA-N	278.392	4.349	0	40	CIAB	
CC[C@@H](C)C(=O)Nc1ccc(-n2cnc3ccccc32)cc1	40040039	IPJZGBTYFBSZSY-CYBMUJFWSA-N	293.370	4.010	0	40	CIAB	
CS[C@@H](C)C(=O)Nc1c(Cl)cc(Cl)cc1Cl	47895595	SQHLGXLNIYDIBK-YFKPBYRVSA-N	298.622	4.337	0	40	CIAB	
O=C(O)c1ccc2nc(/C=C/c3ccsc3)ccc2c1	95972655	DRIDVHOTQKFUNB-DAFODLJHSA-N	281.336	4.165	0	40	CIAB	
CCn1c([C@H](C)N[C@@H](C)CC(C)C)nc2ccccc21	97032878	CBZUYFSFRXBGGE-KBPBESRZSA-N	273.424	4.141	0	40	CIAB	
CCC(CC)C(=O)c1cc(Br)ccc1F	165310965	IWRATECFQQWDIY-UHFFFAOYSA-N	273.145	4.207	0	40	CIAB	
CCC1(NC(=S)Nc2ccc(C)c(C)c2)CCCC1	225843174	NNPQVKIENHQCFE-UHFFFAOYSA-N	276.449	4.313	0	40	CIAB	
Nc1ccc([C@@H](O)c2ccc(-c3ccccc3)cc2)cc1	226293539	LRVOBFMBKAQLAX-IBGZPJMESA-N	275.351	4.018	0	40	CIAB	
CC(C)c1cc(N2CCC[C@@H](C)C2)nc2c(N)cccc12	685938070	ITBLQEGKBUILBI-CYBMUJFWSA-N	283.419	4.177	0	40	CIAB	
COc1ccc(Cl)cc1Nc1cc(C(F)F)nc(C)n1	1888882103	RLWZPACQFZSNLG-UHFFFAOYSA-N	299.708	4.128	0	40	CIAB	
Cc1cccc(C(=O)Oc2ccc(C(C)C)cc2)c1	129638	AWYMMPOIANWWOU-UHFFFAOYSA-N	254.329	4.338	0	40	CIAB	
CCOc1ccc(C(=O)Oc2ccc3ccccc3c2)cc1	362161	PDIXGMYCMKLGJZ-UHFFFAOYSA-N	292.334	4.458	0	40	CIAB	
Cc1ccc2c(c1)[C@@H]1CCOc3ccccc3[C@@H]1N2	2770666	XPWNAMSYQGXGNE-YVEFUNNKSA-N	251.329	4.028	0	40	CIAB	
CC[C@H]1CCCCN1C(=S)Nc1ccccc1Cl	3209040	PHUZIMTVRGDTCW-NSHDSACASA-N	282.840	4.301	0	40	CIAB	
CCOC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1	4294147	VVQXGTYLINJXTG-VQHVLOKHSA-N	290.746	4.485	0	40	CIAB	
CC[C@H]1C[C@@H](CNC(=O)Nc2c(C)cccc2C)C1(C)C	5469103	YNOABPGZRXYNSS-GJZGRUSLSA-N	288.435	4.497	0	40	CIAB	
O=C(Nc1ccc(N2CCCCCC2)cc1)c1ccccc1	5689328	LHHHZIYQCLPRGJ-UHFFFAOYSA-N	294.398	4.319	0	40	CIAB	
Sc1nnc(-c2ccccc2Cl)n1C1CCCC1	6438568	PZMZHTMCZMQIBB-UHFFFAOYSA-N	279.796	4.002	0	40	CIAB	
O=C1/C(=C/c2ccc(O)c(Cl)c2)Sc2ccccc21	6496327	GDUVITUEMWZQMZ-ZSOIEALJSA-N	288.755	4.375	0	40	CIAB	
COc1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1	6953524	JOPKVRRIBNHYIV-UHFFFAOYSA-N	298.367	4.268	0	40	CIAB	
Cc1nc2ccc(NC(=O)CC3CCCC3)cc2s1	7670318	NXLYNVAJRKJUTI-UHFFFAOYSA-N	274.389	4.124	0	40	CIAB	
Cc1ccc(/C=C/C(=O)N2CCC[C@@H]2c2ccccc2)cc1	9895816	CXMDLCYOSJBARQ-JKIKYLSZSA-N	291.394	4.372	0	40	CIAB	
O=C(Nc1ccc2ncsc2c1)c1ccccc1Cl	10217142	RGBXVGJVLPVEJB-UHFFFAOYSA-N	288.759	4.202	0	40	CIAB	
Cc1ccc(NC(=O)Cc2ccc3ccccc3c2)c(F)c1	12784806	IRJUQLFBLUKUMU-UHFFFAOYSA-N	293.341	4.469	0	40	CIAB	
COc1ccc(NC(=O)Nc2cccc(C)c2)cc1Cl	17022526	GKAKTSAWNLKYOJ-UHFFFAOYSA-N	290.750	4.301	0	40	CIAB	
CC1=CN(c2ccccc2)C(=O)N(c2ccccc2)N=C1C	28526899	XJUORJIOIMNZTJ-UHFFFAOYSA-N	291.354	4.413	0	40	CIAB	
COc1ccc2c(C)cc(SCc3cccnc3)nc2c1	36242314	ZZMRKSRTPPZANG-UHFFFAOYSA-N	296.395	4.239	0	40	CIAB	
CC[C@H](C(=O)c1cc(C)ccc1OC)c1ccccc1	36822676	CXISWFOIPYNREO-HNNXBMFYSA-N	268.356	4.380	0	40	CIAB	
O=C([C@@H]1CC=CCC1)N(C1CC1)[C@H]1CCc2ccccc21	40155089	HHCFVICEUQUSNA-QAPCUYQASA-N	281.399	4.021	0	40	CIAB	
COc1ccc([C@@H]2CCCN2Cc2ccccc2)cc1OC	45004358	ZPVYLRUYDMBQAB-KRWDZBQOSA-N	297.398	4.041	0	40	CIAB	
CCCNC(=O)Nc1ccc(Oc2ccccc2)cc1	48469248	BPLNELXNOJMCIL-UHFFFAOYSA-N	270.332	4.010	0	40	CIAB	
CC(C)c1nnc(NC(=O)c2sccc2C(C)C)s1	48912794	ODBXFVBIQRZEIE-UHFFFAOYSA-N	295.433	4.099	0	40	CIAB	
CC[C@H](C)C(=O)Nc1cccc(Oc2ccccc2)c1	58556774	OTTWMMNWGSORFE-ZDUSSCGKSA-N	269.344	4.464	0	40	CIAB	
CCOC(=O)[C@H](C)c1ccc(-c2ccccc2)c(F)c1	68605458	JIYXQCWLSQSIJV-GFCCVEGCSA-N	272.319	4.159	0	40	CIAB	
Cc1noc(C)c1/C=C1\SC(=O)N=C1Nc1ccccc1	71287232	ABBGAVFIMIWSKV-JYRVWZFOSA-N	299.355	4.010	0	40	CIAB	
O=C1C[C@H]2CC[C@H]3CC[C@@H]([C@@H]32)[C@]12C[C@@H]1CC[C@H]3CC[C@H]2[C@H]31	71785705	BJNLNOIXYUIHCI-TZPFVIFHSA-N	284.443	4.454	0	40	CIAB	
Cc1csc(C2(NCC3CCCC3)CCCC2)n1	72308883	IOSWDZVEGQAWCD-UHFFFAOYSA-N	264.438	4.001	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2cccc(F)c2)cc1C	96621739	LEWAYVZSIZSMHI-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
Cc1ccc(-c2ccc3nc(C)c(C(=O)O)cc3c2)cc1	196842684	FPTCGGOCUIRGIO-UHFFFAOYSA-N	277.323	4.217	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2ccc(F)cc2F)cc1C	224809447	YWXAIHFPRQZEJF-UHFFFAOYSA-N	289.325	4.153	0	40	CIAB	
COc1cccc([C@H](O)c2ccc(-c3ccccc3)cc2)c1	226293326	YXPJEDVHONLAKH-HXUWFJFHSA-N	290.362	4.444	0	40	CIAB	
C[C@H](Cl)C(=O)c1ccc(Cl)c(C(F)(F)F)c1	382561133	LRXNTQQMOJARHM-YFKPBYRVSA-N	271.065	4.169	0	40	CIAB	
O=C1CC[C@@]2(CCCc3ccccc32)N1Cc1ccccc1	642882533	JQAANCUPYNUIIT-HXUWFJFHSA-N	291.394	4.041	0	40	CIAB	
CCc1c(-c2ccccc2)[nH]c2ccc(Cl)cc2c1=O	685938224	GNIACMGFQSESGR-UHFFFAOYSA-N	283.758	4.411	0	40	CIAB	
C[C@H](NC(=O)c1ccco1)c1ccc(-c2ccccc2)cc1	90944	JJVWKDGOVAJSSN-AWEZNQCLSA-N	291.350	4.438	0	40	CIAB	
Cc1ccc(-c2nnc3sc(C4CCCCC4)nn23)cc1	525343	OFQVFVZMFHZMEQ-UHFFFAOYSA-N	298.415	4.209	0	40	CIAB	
Cc1cc(=O)n(Cc2ccc(Cl)cc2)c2ccccc12	984130	QIVIXANYIBCPBL-UHFFFAOYSA-N	283.758	4.012	0	40	CIAB	
C[C@H](C(=O)O)c1ccc2sc(-c3ccccc3)nc2c1	2005046	XCGOOGLJHMKVRE-JTQLQIEISA-N	283.352	4.151	0	40	CIAB	
Cc1cc(C)c(SCCc2ccncc2)c(C)c1	3878492	CBODGGAJHIGZCR-UHFFFAOYSA-N	257.402	4.342	0	40	CIAB	
Cc1cc(OCCCCc2c(C)n[nH]c2C)ccc1Cl	4568316	DPMRKAVGXAYKGY-UHFFFAOYSA-N	292.810	4.390	0	40	CIAB	
Cc1cc(C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)c2ccccc2n1	4672773	BRNOYXMDJHSFEV-IFIJOSMWSA-N	296.414	4.098	0	40	CIAB	
CCOc1c(Cl)cc(Cl)cc1CNC1CCCC1	8253410	AYEIRSWMFIXNEF-UHFFFAOYSA-N	288.218	4.424	0	40	CIAB	
O=C(c1cc2c(s1)CCCCC2)N1CCc2ccccc21	12896513	KENYQUDBXPKPFG-UHFFFAOYSA-N	297.423	4.220	0	40	CIAB	
CCCc1nc(=S)c2c(CC)c(C)sc2[nH]1	13534269	VTCTUUOVXICMJL-UHFFFAOYSA-N	252.408	4.177	0	40	CIAB	
c1ccc(-c2nc(-c3cnc4ccccc4n3)cs2)cc1	16493414	POZNNGJPOZVJNC-UHFFFAOYSA-N	289.363	4.420	0	40	CIAB	
CC[C@@H](NC(=O)CCc1ccc(C)cc1)c1ccccc1	20457045	JPORGACHOZMIID-GOSISDBHSA-N	281.399	4.195	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](C(=O)Nc2nc(C3CC3)cs2)C1(C)C	25563438	YBKPEQUDAPDWNG-DGCLKSJQSA-N	290.432	4.197	0	40	CIAB	
Cc1cc(C)c(C(=O)COCc2ccccc2)c(C)c1	50159265	MTRYZIDKHIRVSE-UHFFFAOYSA-N	268.356	4.011	0	40	CIAB	
CCc1cc(N)cc2nc(-c3ccc(Cl)cc3)oc12	62541795	QOTXDPRJTKACJO-UHFFFAOYSA-N	272.735	4.293	0	40	CIAB	
CCC(CC)(CC)NC(=O)Nc1cccc2cnccc12	78936284	HNRMHNXENZYQOY-UHFFFAOYSA-N	285.391	4.325	0	40	CIAB	
COc1cc(C(=O)c2cc(Cl)ccc2C)ccc1F	95916578	AQBGGYBCSBKBDE-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
CC(C)[C@@H]1CCCC[C@H]1NCc1cnc(Cl)s1	95941306	WIOMUAHOHAVADM-NWDGAFQWSA-N	272.845	4.101	0	40	CIAB	
CO[C@H](C)c1nc(Cl)cc(-c2ccc(Cl)cc2)n1	96529159	SHBXDQZECCPRGH-MRVPVSSYSA-N	283.158	4.158	0	40	CIAB	
CC(C)[C@@H](NC[C@@H]1CC=CCC1)c1nc2ccccc2[nH]1	96997158	GWVWUPDEKKPZEW-RHSMWYFYSA-N	283.419	4.206	0	40	CIAB	
CC1(C)C[C@@H]2C[C@](C)(CN2C(=S)Nc2ccccc2)C1	100984402	QFGUQHUFZAZKCE-PBHICJAKSA-N	288.460	4.284	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2	102270866	CGCAARCNXMVPOT-OFQRWUPVSA-N	269.388	4.269	0	40	CIAB	
CC1=CC[C@H]2C[C@H]1[C@H](c1ccc(O)cc1)OC2(C)C	102554337	BBZPJHFECDCNGT-IMJJTQAJSA-N	258.361	4.215	0	40	CIAB	
CC(C)c1ccc(Nc2ccc(C(=O)O)cc2)cc1	104182576	LKARJMNRJSXCGK-UHFFFAOYSA-N	255.317	4.252	0	40	CIAB	
Cc1ccc(C)c(C[C@@H](Sc2ccccc2)C(=O)O)c1	225029364	YFLJYGLTSMJMFD-MRXNPFEDSA-N	286.396	4.091	0	40	CIAB	
CCc1ccc(CC(=O)NC(C)(C)CC(C)(C)C)cc1	225108001	HMJVVBJOGFOEQQ-UHFFFAOYSA-N	275.436	4.123	0	40	CIAB	
CCCCC(=O)c1ccc(OC)c(C(F)(F)F)c1	575242843	LNHSVIUOVYNVRV-UHFFFAOYSA-N	260.255	4.087	0	40	CIAB	
COC(=O)[C@H](Cc1ccc2ccccc2c1)c1ccccc1	1857793394	VVHROJHIBCILGG-LJQANCHMSA-N	290.362	4.339	0	40	CIAB	
O=C(Sc1ccccc1Cl)c1cccnc1Cl	160964	PNHWUWAXAUXXIE-UHFFFAOYSA-N	284.167	4.321	0	40	CIAB	
CCc1ccc(-c2ccc(Br)cc2)nc1	246201	JOPGEFIRWLJAKV-UHFFFAOYSA-N	262.150	4.074	0	40	CIAB	
Cc1[nH]c2ccccc2c1[C@H](c1ccncc1)N1CCCC1	353093	SMJAGZPKNZYDGL-IBGZPJMESA-N	291.398	4.057	0	40	CIAB	
OC(c1ccccc1)(c1ccccc1)C(F)(Cl)Cl	1675581	OSEUYXATLUFXFU-UHFFFAOYSA-N	285.145	4.023	0	40	CIAB	
O=C(NC1CCCCC1)Sc1ccc(Cl)cc1	1738988	PBLJMEYPQQDGOA-UHFFFAOYSA-N	269.797	4.474	0	40	CIAB	
CCCCC[C@@H]1[C@H](C)C1(Br)Br	2144943	LNIYJPDSCQXEEQ-JGVFFNPUSA-N	284.035	4.319	0	40	CIAB	
CC1=CC[C@@H]2[C@H](C1)CN1CCc3c([nH]c4ccccc34)[C@H]21	4027357	GOVTWXUTTQVUJX-LPMFXHHGSA-N	278.399	4.053	0	40	CIAB	biogenic
CCc1nc2ccccc2n1Cc1cccc(Cl)c1	4426975	OKPQMZMGCCTRKJ-UHFFFAOYSA-N	270.763	4.300	0	40	CIAB	
CCC[C@H]1O[C@@H](c2ccc(OCC)cc2)OC[C@H]1CC	4775027	QSGLERBNFNPYRB-XYPHTWIQSA-N	278.392	4.326	0	40	CIAB	
CCCCCCNc1ncnc2c1[nH]c1ccc(F)cc12	5215512	SASMFZPOCIZVRU-UHFFFAOYSA-N	286.354	4.242	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)COc1cc(C)ccc1C	5597356	YJUMHBMVBAZRCJ-INIZCTEOSA-N	291.435	4.015	0	40	CIAB	
CCCn1c(NCc2ccccc2F)nc2ccccc21	6752535	SGYITKORVAETRA-UHFFFAOYSA-N	283.350	4.198	0	40	CIAB	
CC1(C)Cc2cc(CNc3ccccc3)ccc2O1	10299524	GSUKZMIINBBSHY-UHFFFAOYSA-N	253.345	4.012	0	40	CIAB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)C1CCCCC1	11058767	LBIVVKAEWVVKOA-UHFFFAOYSA-N	297.402	4.008	0	40	CIAB	
Cc1ccccc1C(=O)NCCC1CCCCCC1	13672391	PLODTUXXKIZYNG-UHFFFAOYSA-N	259.393	4.085	0	40	CIAB	
CC(=O)Nc1ccc(SCc2ccc(F)cc2)cc1	28829080	SMPCNRZEOLDLOV-UHFFFAOYSA-N	275.348	4.076	0	40	CIAB	
CCCCc1ccc(Nc2nnc(CC)s2)cc1	32610975	LFWJLHFPWVNKTA-UHFFFAOYSA-N	261.394	4.187	0	40	CIAB	
COc1cc(OC)cc(C(=O)c2cccc3ccccc23)c1	34461731	GAHLNWLVYSHIIR-UHFFFAOYSA-N	292.334	4.088	0	40	CIAB	
C[C@H](Sc1nncn1C1CC1)c1ccccc1Cl	40038990	WTOJODPAKVBLIS-VIFPVBQESA-N	279.796	4.120	0	40	CIAB	
Cc1cccc(NC(=O)Nc2cccc(F)c2C)c1C	51354492	JMNGCKCFGNCLGE-UHFFFAOYSA-N	272.323	4.395	0	40	CIAB	
O[C@@H](c1ccc(Br)cc1)C1CCCCCC1	53715845	CQFVVRIVEYJWEC-CQSZACIVSA-N	283.209	4.453	0	40	CIAB	
COc1ccc2nc(Nc3nc4ccccc4o3)sc2c1	57352535	WAIUDSIIENODON-UHFFFAOYSA-N	297.339	4.190	0	40	CIAB	
CCCn1ccc2cc(NC(=O)Nc3ccccn3)ccc21	58014938	MIYQYRRIKUNALO-UHFFFAOYSA-N	294.358	4.090	0	40	CIAB	
CCC(CC)N(C)C(=O)c1sc(C(C)(C)C)nc1C	61138428	WMZUGQBCLPKEME-UHFFFAOYSA-N	282.453	4.010	0	40	CIAB	
C[C@H](OCC1CCC1)c1ccc(Br)cc1	72210007	DSXJZLNOYDWZIR-JTQLQIEISA-N	269.182	4.327	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1ccc(SC)nc1	72216905	NWGQQNIKQCZQPC-CQSZACIVSA-N	264.438	4.131	0	40	CIAB	
Cc1cc(Oc2ccc(/C=C/C(=O)O)o2)ccc1Cl	72228420	MZKUYCCTDCKXCE-ZZXKWVIFSA-N	278.691	4.132	0	40	CIAB	
CC(C)CN1CCC(N[C@H](C)c2ccccc2Cl)CC1	89840167	DAGVPGQCKLGEOQ-CQSZACIVSA-N	294.870	4.111	0	40	CIAB	
Cc1cc(F)ccc1C(=O)CC1(CC(=O)O)CCCCC1	95634358	FJIPIESPXHNNBV-UHFFFAOYSA-N	292.350	4.132	0	40	CIAB	
OCc1cccc2nc(-c3ccc(C(F)(F)F)cc3)oc12	167116936	GBLDIOHKGNXFCT-UHFFFAOYSA-N	293.244	4.006	0	40	CIAB	
CC(C)COc1ccc(Br)c2cccnc12	219018858	ULWGKOOOGNKOFN-UHFFFAOYSA-N	280.165	4.032	0	40	CIAB	
Cc1ccc(S[C@H](Cc2ccccc2C)C(=O)O)cc1	225016512	SXGXLGUSKLLCBK-MRXNPFEDSA-N	286.396	4.091	0	40	CIAB	
CC1=CC(C)(C)N([C@H](C(=O)O)C(C)C)c2c(C)cccc21	260622060	QSQPHOZIISJIPG-HNNXBMFYSA-N	287.403	4.106	0	40	CIAB	
O=C(c1ccc(Cl)cc1C(F)(F)F)C(F)(F)Cl	575242971	NEFACJYAMXTOFV-UHFFFAOYSA-N	293.018	4.373	0	40	CIAB	
CC(C)c1ccnc2c(Br)cccc12	575423810	RJNCUTVAVCSVEI-UHFFFAOYSA-N	250.139	4.121	0	40	CIAB	
COc1ccc(/C=C/C(=O)Nc2ccccc2C(C)C)cc1	94205	YQJGZQWCLQNJPP-JLHYYAGUSA-N	295.382	4.471	0	40	CIAB	biogenic
CCn1cnc2sc(C)c(-c3ccc(C)c(C)c3)c2c1=O	149237	ZLDPILZXMZQGJZ-UHFFFAOYSA-N	298.411	4.070	0	40	CIAB	
C[C@@H]1C[C@@H](c2nc(-c3ccccc3)cs2)CCO1	495539	BIXHKCSGAFJSKI-YPMHNXCESA-N	259.374	4.093	0	40	CIAB	
O=C(CCNc1cccc(F)c1)c1cc2ccccc2o1	1428280	DPGLIQPJRHMIDO-UHFFFAOYSA-N	283.302	4.257	0	40	CIAB	
CCCC(=O)O[C@H](C)COc1ccccc1[C@H](C)CC	1583934	ZOZYMOFKCJNTSN-ZIAGYGMSSA-N	278.392	4.311	0	40	CIAB	
O=C(Cc1ccccc1)c1ccccc1C(F)(F)F	2392952	QWHCPHIBUNLMJR-UHFFFAOYSA-N	264.246	4.131	0	40	CIAB	
COc1ccccc1CCC(=O)c1ccc(F)c(Cl)c1	2516469	QRHYVNZTPBQPCY-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
Cc1cc2oc(=O)cc(CN3CCCCC3)c2cc1C(C)C	2644628	RYYXAUPBMYZAKG-UHFFFAOYSA-N	299.414	4.211	0	40	CIAB	
Clc1ccccc1NC1CCN(C2CCCC2)CC1	4817070	PGJFPSVUUFTCFG-UHFFFAOYSA-N	278.827	4.159	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)/C=C/c1cccc(F)c1	6328563	PTRVTLWQFUBESG-SOFGYWHQSA-N	289.737	4.439	0	40	CIAB	
CC(C)(C)NCc1ccccc1OCc1ccccc1F	6882605	CGXWOFMIFBMDIC-UHFFFAOYSA-N	287.378	4.293	0	40	CIAB	
CCc1nc(Cl)c2c3c(sc2n1)C[C@@H](C)CC3	8339455	PQGBGFUQHAABIO-ZETCQYMHSA-N	266.797	4.032	0	40	CIAB	
COc1ccc(C(=O)Nc2ccccc2C(C)C)cc1F	9363836	FJFJRPPBTNHGCV-UHFFFAOYSA-N	287.334	4.210	0	40	CIAB	
O=C(N[C@H](c1ccccc1)C1CC1)c1cc2ccccc2o1	11210179	QTGWXOBFXTZIJX-GOSISDBHSA-N	291.350	4.314	0	40	CIAB	
CC[C@H](C)C(=O)Nc1cc(Cl)ccc1N1CCCCC1	12546166	IGJLUDSGEPKHDJ-LBPRGKRZSA-N	294.826	4.315	0	40	CIAB	
Cc1cc(Br)ccc1NCc1ccccc1	19905655	UVVPAOJEIAYEKI-UHFFFAOYSA-N	276.177	4.370	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccccc1	36562535	PXSCZCRXADZZKA-OAHLLOKOSA-N	273.763	4.221	0	40	CIAB	
COc1cc(Cl)ccc1[C@@H](N)c1ccc(Cl)cc1	43564993	ANOZOYPFRUWWHG-AWEZNQCLSA-N	282.170	4.050	0	40	CIAB	
Fc1cccc(-c2cc(C(F)(F)F)cnc2F)c1	47204595	IQVPKGBQJCMEMM-UHFFFAOYSA-N	259.177	4.046	0	40	CIAB	
CCN(C(=O)c1ccc2c(c1)COC2)c1cc(C)ccc1C	64388794	YKZZUQUPWQKOFE-UHFFFAOYSA-N	295.382	4.000	0	40	CIAB	
CCc1ccc(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1	64982566	FIWSGHBKNMYABK-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
Cc1nc(Oc2ccccc2)ccc1[C@@H](N)c1ccccc1	72224208	RMBWYAYWOQQRLS-IBGZPJMESA-N	290.366	4.230	0	40	CIAB	
CC(C)c1ccc(CCC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)cc1	100449967	AIJQWEBGTWHMJE-NXHRZFHOSA-N	285.431	4.047	0	40	CIAB	
CCc1sc(C)nc1-c1ccc(Br)cc1	258454593	IHKMRDLFSPWLAR-UHFFFAOYSA-N	282.206	4.443	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	383683	NTJKTOWZWRHAKB-UHFFFAOYSA-N	281.138	4.142	0	40	CIAB	
CC(C)[C@H]1O[C@](C)(Cc2ccccc2)OCC1(C)C	1641671	WBIJJZBTLAXPEE-NVXWUHKLSA-N	262.393	4.043	0	40	CIAB	
Clc1cnc(C(Cl)(Cl)Cl)c(Cl)c1	2039873	PWVHFDAKFGGYKJ-UHFFFAOYSA-N	265.354	4.215	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(F)c(F)c2)c2ccccc2n1	2639790	PHFDLBOBDMYOPS-UHFFFAOYSA-N	298.292	4.074	0	40	CIAB	
CCc1cccc(S(=O)(=O)c2c(C)cc(C)cc2C)c1	3156029	DKARIFPETNPSSJ-UHFFFAOYSA-N	288.412	4.007	0	40	CIAB	
Cc1ccc2cc(CNc3ccc(C)c(C)c3)c(=O)[nH]c2c1	5119549	VELNXDBGZHWCTK-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
CC(C)c1ccc(NC(=O)/C(C#N)=C/c2cccs2)cc1	6828651	QJNHJTDZZUAMDR-GXDHUFHOSA-N	296.395	4.417	0	40	CIAB	
Cc1ccc(NC(=O)Cc2ccc3ccccc3c2)cc1F	8083211	PIGHHAICFGXXPH-UHFFFAOYSA-N	293.341	4.469	0	40	CIAB	
COc1cccc(C=O)c1Nc1ccc(C)c(Cl)c1	8732597	JGRSOGZHEGGKSX-UHFFFAOYSA-N	275.735	4.213	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H](C)c2ccccc2)c(C)c1	13788720	QTJLAVUEOTXTEJ-AWEZNQCLSA-N	284.428	4.351	0	40	CIAB	
CCC[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1	14167971	JTKXISKPYOSXEK-INIZCTEOSA-N	271.335	4.348	0	40	CIAB	
CC[C@H](C)[C@H](C(=O)NCc1ccc(C)cc1)c1ccccc1	14169071	UBLPKAMVSNJIEX-LPHOPBHVSA-N	295.426	4.441	0	40	CIAB	
Cc1cc(C[C@@H]2CCC[C@H]2NCc2ccc(C)c(C)c2)on1	19214034	XKIVJOXSMSIFRJ-PKOBYXMFSA-N	298.430	4.101	0	40	CIAB	
Cc1cc(Nc2ccccc2C(=O)O)c2cccc(C)c2n1	20058104	CIRYGTSWCNPTOU-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
CC[C@H](NC(=O)NC1CCCCC1)c1ccc(C)cc1C	20536469	DEDSAAFSKPDWLA-KRWDZBQOSA-N	288.435	4.386	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=O)Cc1ccccc1Cl	23524653	UTDILMVXJMDBIS-ZDUSSCGKSA-N	287.790	4.068	0	40	CIAB	
O=C(Nc1ccccc1F)N1CCC(c2ccccc2)CC1	25532740	DQCHHLFAONTWIY-UHFFFAOYSA-N	298.361	4.237	0	40	CIAB	
OC1=Nc2c(ncn2-c2ccccc2)[C@@H](c2ccsc2)C1	31820559	ONFLVVFPFZVKKV-CYBMUJFWSA-N	295.367	4.057	0	40	CIAB	
Cc1occc1C(=O)Nc1ccc(Cl)c2cccnc12	32906628	XIUGSSXWZRWIKB-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
C[C@@H](NC(=O)Nc1cccc2cnccc12)c1cccs1	40023905	ZLKLFMMWCJLGRE-LLVKDONJSA-N	297.383	4.179	0	40	CIAB	
CCC(C)(C)c1ccc(OCC[C@@H]2CCCNC2)cc1	42773177	JAUMAAHLMXQRTD-HNNXBMFYSA-N	275.436	4.143	0	40	CIAB	
COc1cc2ccccc2cc1-c1nc2cc(N)ccc2o1	57326832	YNZZYQJLEKVXEY-UHFFFAOYSA-N	290.322	4.239	0	40	CIAB	
CCCN1CCC[C@H]1c1cccnc1N(C(C)C)C(C)C	72213018	NNFOUIWOPFPSCK-KRWDZBQOSA-N	289.467	4.252	0	40	CIAB	
Fc1cc(F)cc(OCc2ccccc2Br)c1	95915304	DUDLNIZRRFWFGF-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
COC(=O)Nc1cccc(NCc2sccc2Cl)c1	225609017	PUAHWASQPGQDFT-UHFFFAOYSA-N	296.779	4.192	0	40	CIAB	
C[C@H](O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1	226272849	DZCRMXQLYURHEX-ZDUSSCGKSA-N	297.398	4.290	0	40	CIAB	
COc1ccc(C(=O)CCc2cccc(Cl)c2)cc1F	228929066	XUQSANOZLBOBND-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
CCC(=O)Nc1ccc(SC(C)C)c(Cl)c1	255187029	AVTOTEXBDZCJJT-UHFFFAOYSA-N	257.786	4.189	0	40	CIAB	
Cc1cccc(NC(=O)c2cc3ccccc3nc2C)c1	353065	CSGQKWHLKWFLSQ-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
Cc1ccc(-c2csc(Nc3ccccn3)n2)cc1	784475	FGEISHZGQZOTQQ-UHFFFAOYSA-N	267.357	4.257	0	40	CIAB	
c1ccc2oc(Sc3nc4ccccc4o3)nc2c1	974659	RZZZXKGAECCFDR-UHFFFAOYSA-N	268.297	4.120	0	40	CIAB	
COc1cccc(C(=O)CCc2ccccc2SC)c1	2516597	UCWBSWKLJJKXRT-UHFFFAOYSA-N	286.396	4.233	0	40	CIAB	
CSc1nc2ccc(C)cc2c(C)c1-n1cccc1	6789004	LGWDGQUUCLKJBF-UHFFFAOYSA-N	268.385	4.364	0	40	CIAB	
CC[C@@]1(C)Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21	12403960	UXNWAHCIYVFTLM-IEBWSBKVSA-N	292.382	4.356	0	40	CIAB	
CCOC(=O)/C=C/c1cccc(Oc2ccccc2)c1	14504902	OUNIMCYMWIVYPS-VAWYXSNFSA-N	268.312	4.055	0	40	CIAB	
Cc1ccc(C)c(-c2csc(NC(=O)CC(C)C)n2)c1	14698177	OHVUZXSSRYKJES-UHFFFAOYSA-N	288.416	4.412	0	40	CIAB	
CC1CCC(NC(=O)Nc2ccc(Cl)cc2F)CC1	20569714	ZHRWMCVVEQLBEC-UHFFFAOYSA-N	284.762	4.179	0	40	CIAB	
C[C@@H]1c2ccsc2CCN1Cc1cccc2cccnc12	22516264	BNFSBQJGXQUPGG-CYBMUJFWSA-N	294.423	4.416	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)c1ccc(F)c(F)c1	22568930	YLSPXFQHVNPDQA-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)Nc2c(C)cccc2C)o1	40526401	RLTSCCORVACEBJ-ZDUSSCGKSA-N	272.348	4.088	0	40	CIAB	
Cc1ccc(C)c([C@H](O)c2ccc(Br)cc2)c1	42352018	CGQRHWITYLAOGB-OAHLLOKOSA-N	291.188	4.148	0	40	CIAB	
CC(=O)Oc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1	43209949	FEBKAADRHRUDOU-UHFFFAOYSA-N	296.366	4.140	0	40	CIAB	
Cc1cc2nc(-c3ccc(Cl)c(N)c3)[nH]c2cc1C	45954341	YQWAUMQWTANKDF-UHFFFAOYSA-N	271.751	4.082	0	40	CIAB	
CCCN(CC)c1ccc(C(=O)Nc2ccccc2)cc1	58439360	RFWFPPUTUKSGSL-UHFFFAOYSA-N	282.387	4.175	0	40	CIAB	
O=Cc1c(-c2cc(Cl)cc(Cl)c2)noc1Cl	71976730	JUQMNCPQTHYNPA-UHFFFAOYSA-N	276.506	4.114	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1cccnc1NCCC	72213158	UYZGDBCKWJBGJT-MRXNPFEDSA-N	275.440	4.231	0	40	CIAB	
COc1cc(CNc2cc(C)ccc2C)cc(Cl)c1O	76273822	NRKJSTCYMCPHDQ-UHFFFAOYSA-N	291.778	4.283	0	40	CIAB	
CCCC[C@@H](CC)C(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2	102256432	NEZMPHILKONUTC-GCSSGZNBSA-N	265.441	4.144	0	40	CIAB	
CC(C)C(=O)c1cccc(OCc2cccc(F)c2)c1	575242656	CLPRDACOXZTJPO-UHFFFAOYSA-N	272.319	4.243	0	40	CIAB	
O=C(Nc1nc(-c2ccccc2)cs1)Oc1ccccc1	33205	MTXPTQRTULVZAZ-UHFFFAOYSA-N	296.351	4.421	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)c1ccc2ncsc2c1	105405	YWYKVHIGDJYQQC-UHFFFAOYSA-N	288.759	4.202	0	40	CIAB	
Cc1nc(SC(F)F)c2c3c(sc2n1)CCCC3	125644	SVLXTVNTCNUDNH-UHFFFAOYSA-N	286.372	4.193	0	40	CIAB	
Cc1ccc(CSc2nnc(C)n2-c2ccccc2)cc1	287589	KYBVMNFFNXJXBV-UHFFFAOYSA-N	295.411	4.176	0	40	CIAB	
ClC(Cl)=C[C@H](c1ccccc1)N1CCCC1	529417	JKWIWEZBSDQYNF-GFCCVEGCSA-N	256.176	4.143	0	40	CIAB	
CC1=CC[C@@H](c2nnco2)[C@@H](c2ccc(Cl)cc2)C1	1423947	UNHFMRKGMRAZSE-ZIAGYGMSSA-N	274.751	4.331	0	40	CIAB	
C[C@@H](Sc1ccccc1Cl)C(=O)Nc1ccccc1	3380613	HBCJTWVNQYCLIZ-LLVKDONJSA-N	291.803	4.459	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)c1cccc(Cl)c1	3453755	RBAWQPWYGKDULJ-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
O=C(Cc1ccccc1Cl)Nc1ccc(Cl)cc1	3549202	FMDJWILQDZOIJD-UHFFFAOYSA-N	280.154	4.175	0	40	CIAB	
C[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(F)cc1	5389415	OYNUSKUXWQSVIM-GFCCVEGCSA-N	296.345	4.124	0	40	CIAB	
C[C@@H]1CCCCN1C(=O)C(c1ccccc1)c1ccccc1	5527984	SMRGCEVDNBUELI-MRXNPFEDSA-N	293.410	4.220	0	40	CIAB	
O=C(NCc1ccco1)c1ccc(Oc2ccccc2)cc1	5557137	HGKITUROWFCBHA-UHFFFAOYSA-N	293.322	4.002	0	40	CIAB	
Cc1cccc(C)c1OC(=O)c1ccc2ccccc2n1	6302663	NSSJIYRCHUZCQI-UHFFFAOYSA-N	277.323	4.071	0	40	CIAB	
CCc1nc2ccccc2c(C)c1C(=O)NC1CCCCC1	8060399	QVCWPXKYXFEEMV-UHFFFAOYSA-N	296.414	4.168	0	40	CIAB	
CCOc1cc(CN[C@@H](C)CC)cc(Cl)c1OCC	8326656	RSBKIKQMCMYMSI-NSHDSACASA-N	285.815	4.026	0	40	CIAB	
Cc1ccc(Oc2ccc(NCC(C)(C)C(=O)O)cc2)cc1	8702841	MGESJXQTDVFMDL-UHFFFAOYSA-N	299.370	4.310	0	40	CIAB	
CCc1ccc(CC(=O)Nc2cc(C)ccc2C)cc1	10812579	GGXYICROGHWQRV-UHFFFAOYSA-N	267.372	4.047	0	40	CIAB	
Clc1cc(Cl)cc(NCc2cn3ccccc3n2)c1	11667583	CFSMZJRDOLDZIP-UHFFFAOYSA-N	292.169	4.253	0	40	CIAB	
O=C(Cc1cccc(F)c1)Nc1cccc(Cl)c1Cl	12885744	YDUZAMHGGTXIMD-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
CCOCCOc1ccccc1CNc1cccc(C)c1	19738010	FEXNXIZKPHNPSI-UHFFFAOYSA-N	285.387	4.022	0	40	CIAB	
COc1ccccc1-c1csc(NCc2ccco2)n1	21224876	ZYACHMOPGMDMNG-UHFFFAOYSA-N	286.356	4.024	0	40	CIAB	
O=C1Nc2ccccc2S/C1=C\c1cc(F)ccc1F	21658576	UKNUTJOSZRNCIV-ZSOIEALJSA-N	289.306	4.050	0	40	CIAB	
Cc1occc1C(=O)Nc1nc2c(C)ccc(C)c2s1	23326293	UQXJWXUKIMPJKU-UHFFFAOYSA-N	286.356	4.067	0	40	CIAB	
COc1cc(NC(=O)OC(C)(C)C)cc2ccccc12	38518571	JBJDBEWUIXDSGN-UHFFFAOYSA-N	273.332	4.195	0	40	CIAB	
Cc1ccccc1Nc1nc(NC2CC2)c2ccccc2n1	41149527	XTRIMZRGVDERSS-UHFFFAOYSA-N	290.370	4.256	0	40	CIAB	
Cc1cccc(C(=O)c2cnc3ccccc3c2)c1C	45028976	XNDMXNJVLVKVDX-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
CC1(C)CCC(c2ccc(Cl)cc2)=C(CO)C1	65739329	ULAIGCLXZFNTPI-UHFFFAOYSA-N	250.769	4.296	0	40	CIAB	in-vitro
Cc1ccc(NC(=S)Nc2cc(F)ccc2F)c(F)c1	71760561	CFXSCASRXPQABR-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
CN1CCCC[C@@H]1c1cccnc1Oc1ccccc1	72212213	BXCIKVFGDZEWOY-MRXNPFEDSA-N	268.360	4.031	0	40	CIAB	
COc1ccc(-c2cccc(Br)c2)c(C)c1	95728115	MLFRENAODHLJKX-UHFFFAOYSA-N	277.161	4.433	0	40	CIAB	
CCc1ccc(CNc2ccc(Cl)c(NC(C)=O)c2)o1	97022653	VRHVXAGLXZHCIK-UHFFFAOYSA-N	292.766	4.066	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](Oc1ccccc1C=O)C2	100551063	DVVQRKRWEFESON-LXZKKBNFSA-N	258.361	4.093	0	40	CIAB	
CNc1cc(-c2cc3ccccc3oc2=O)ccc1Cl	216938715	GJLXEIJSPKOWBN-UHFFFAOYSA-N	285.730	4.155	0	40	CIAB	
CC[C@H](NC(=O)Cc1ccccc1F)c1ccc(C)cc1C	225449901	OIVASMHZEGSKPR-SFHVURJKSA-N	299.389	4.253	0	40	CIAB	
FCc1cc2cccc(Br)c2nc1Cl	685936988	GYJWULOACPPVSM-UHFFFAOYSA-N	274.520	4.120	0	40	CIAB	
Brc1cc2c(Br)csc2s1	480665	APGVLNZLGUAMKO-UHFFFAOYSA-N	298.024	4.488	0	40	CIAB	
CC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C	1709906	DSPAJONBGJJTAK-VIWGLMQHSA-N	262.352	4.119	0	40	CIAB	
Cc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1	2476075	NVXPOHWMNIBODO-UHFFFAOYSA-N	252.342	4.268	0	40	CIAB	
Cc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1F	5702075	SLVRCYCLHJXVPF-UHFFFAOYSA-N	297.251	4.405	0	40	CIAB	
O=C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1	5840203	GYZZOEFAMMXSIK-UHFFFAOYSA-N	268.209	4.076	0	40	CIAB	
CCCCCNC(=O)Nc1ccc(Cl)c(Cl)c1	6042300	DPMRSQMSBJEABL-UHFFFAOYSA-N	275.179	4.305	0	40	CIAB	
C[C@H]1CCc2sc(C(=O)Nc3ccc(F)cc3)cc2C1	7638731	UJICNKFZYLOWKO-JTQLQIEISA-N	289.375	4.264	0	40	CIAB	
NC(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1	11601320	NYEIPJXITMQMTK-UHFFFAOYSA-N	280.198	4.106	0	40	CIAB	in-vitro
CC(=O)c1sc2nc(-c3ccc(Cl)cc3)cn2c1C	12437759	BFPOBSMKWCREGI-UHFFFAOYSA-N	290.775	4.227	0	40	CIAB	
C[C@H](NC(=O)N[C@H](C)CCc1ccccc1)c1ccccc1	24986902	ANGLPWLKGFBSDQ-CVEARBPZSA-N	296.414	4.068	0	40	CIAB	
O=C(CCC1CCCCC1)Nc1ccc(-n2cccn2)cc1	27917816	QKZLDORSKWWJPH-UHFFFAOYSA-N	297.402	4.171	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)CSc1ccc(C)cc1	40946999	XXGHRFHLQTYZSN-HNNXBMFYSA-N	293.476	4.420	0	40	CIAB	
Cc1ccc(Cn2ccc3c(=S)[nH]ccc32)cc1	45795892	NCBPOCTVPOHXNB-UHFFFAOYSA-N	254.358	4.056	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)Nc1ccc(F)cc1F	51354100	JOKSADYGIWUNJS-UHFFFAOYSA-N	280.249	4.056	0	40	CIAB	
CC(C)Oc1ccc([C@@H]2CCCN2Cc2ccccc2)cn1	72211888	JYULHSDHESFLOM-SFHVURJKSA-N	296.414	4.206	0	40	CIAB	
CC(C)CSCCSCc1ncoc1C(C)C	92335488	GVBXSHJOHJFIPU-UHFFFAOYSA-N	273.467	4.420	0	40	CIAB	
CSc1ccc(C(=O)c2cc(C)cc(F)c2)cc1	95916969	QJYNLECIQHUDLQ-UHFFFAOYSA-N	260.333	4.087	0	40	CIAB	
CC[C@@H](C)[C@H](C)NCCCCOCCc1ccccc1	95967351	MHYUWXPGJZIABK-SJORKVTESA-N	277.452	4.050	0	40	CIAB	
CCC[C@H](C(=O)O)N1c2ccc(C)cc2C(C)=CC1(C)C	223215239	XUZVNQREHDBOPV-MRXNPFEDSA-N	287.403	4.250	0	40	CIAB	
CC(C)(C)c1ccccc1O[C@@H](Cc1ccccc1)C(=O)O	225013537	LLGYFXAZTOMZJO-KRWDZBQOSA-N	298.382	4.059	0	40	CIAB	
c1ccc([C@@H]2N[C@H]3CCCC[C@H]3Nc3ccccc32)cc1	255189597	QYIKVXFZSNMBBZ-QYZOEREBSA-N	278.399	4.102	0	40	CIAB	
Clc1cc(Cl)c2nc(N3CCCC3)sc2c1	105850	CBWZVHLZQNPZMS-UHFFFAOYSA-N	273.188	4.203	0	40	CIAB	
CCOC(=O)c1nc2cc3n(c(C)c-2c1C)[C@@H](C)C(C)=C3C	506926	RNNCXCVCQTWOAN-LBPRGKRZSA-N	298.386	4.149	0	40	CIAB	
COc1cccc(OC)c1C(=O)Nc1ccccc1C(C)C	560087	SYXSMFQPYNDCPG-UHFFFAOYSA-N	299.370	4.080	0	40	CIAB	
CN(C=O)c1ccc(CSc2ccc(Cl)cc2)cc1	1575394	PNOFRRYVEIXDII-UHFFFAOYSA-N	291.803	4.225	0	40	CIAB	
CNc1ccc(-c2nc3cc(Cl)ccc3o2)cc1	1659650	JHMQIGQKTNHUBJ-UHFFFAOYSA-N	258.708	4.190	0	40	CIAB	
CCCCc1ccc(Nc2ccccc2C(=O)O)cc1	2087933	YUOMTVZNEZTSIA-UHFFFAOYSA-N	269.344	4.471	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2ccc(N3CCCC3)cc2)c1	7383184	RJZDLPMBBCCUIO-UHFFFAOYSA-N	294.398	4.156	0	40	CIAB	
O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CC=CCC1	7654573	FLJSTVLOAVQLGF-JTQLQIEISA-N	269.266	4.000	0	40	CIAB	
FC(F)(F)c1cccc2sc(Br)nc12	11920213	ZCDNOJQDHNJLRZ-UHFFFAOYSA-N	282.084	4.078	0	40	CIAB	
C[C@@H](NC(=O)Nc1ccccc1)c1ccc(Cl)s1	13744620	HDVQAVPBHHGLCP-SECBINFHSA-N	280.780	4.284	0	40	CIAB	
CN(Cc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1	14670668	ACCSZLOMZJCXNW-UHFFFAOYSA-N	299.761	4.026	0	40	CIAB	
Cc1ccc(-c2nc(CN(C)C3CCCCC3)co2)cc1	32909402	TYLYQXXDEOVVPS-UHFFFAOYSA-N	284.403	4.415	0	40	CIAB	
Cc1ccc2oc([C@H]3CCN(Cc4cccs4)C3)nc2c1	35446513	BFTQBDXATNOSMK-ZDUSSCGKSA-N	298.411	4.187	0	40	CIAB	biogenic,in-vitro
Cc1ccc([C@@H]2CCCN2C(=O)NCc2ccccc2)cc1	36620829	FYRFOCHZLTZGAY-SFHVURJKSA-N	294.398	4.042	0	40	CIAB	
Cc1cccc(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1C	40095327	HUZFZEJFKBBPAL-JKSUJKDBSA-N	286.419	4.347	0	40	CIAB	
COc1ccccc1NC(=O)NCc1ccc(C(C)C)cc1	44845607	SWYFKEQHKMCAOV-UHFFFAOYSA-N	298.386	4.140	0	40	CIAB	
Cc1ccccc1C(=O)NCc1ccc2ccccc2c1	45201239	UVZREWLSCUAPCH-UHFFFAOYSA-N	275.351	4.078	0	40	CIAB	
Cc1ccccc1NC(=S)Nc1cccc(F)c1C	71325962	JDHQFKVYZUMNRY-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
Fc1ccc(-c2ccc(Br)cc2)cc1F	84171544	SHJPNMFHHRACQL-UHFFFAOYSA-N	269.088	4.394	0	40	CIAB	
NC1CCC(Sc2c(Cl)cccc2Cl)CC1	95908627	ZUYJKPJETDBAMJ-UHFFFAOYSA-N	276.232	4.355	0	40	CIAB	
FC(F)(F)c1cnc(Cl)nc1-c1c[nH]c2ccccc12	114003093	AEJKDFWQIPYIEV-UHFFFAOYSA-N	297.667	4.297	0	40	CIAB	
ClC1=CC[C@H](COc2cccc(Br)c2)C1	218819385	RSLYUTCGTRRBAW-VIFPVBQESA-N	287.584	4.361	0	40	CIAB	
COC(=O)C(C)(C)N1c2ccc(C)cc2[C@@H](C)CC1(C)C	223206417	UZIWYKWHVKCUFK-ZDUSSCGKSA-N	289.419	4.039	0	40	CIAB	
CC[C@H](NC(=O)Cc1cccs1)c1ccc(C)c(C)c1	225161517	MMLLDMINMAGHMB-INIZCTEOSA-N	287.428	4.175	0	40	CIAB	
CCNc1ccc2oc(-c3ccc(C)cc3)nc2c1	226282357	WDJNAQMDUXEWBY-UHFFFAOYSA-N	252.317	4.235	0	40	CIAB	
Nc1cc(-n2ccc3cc(F)ccc32)cc(C(F)(F)F)c1	228977710	RBQNWQXEJBSNPA-UHFFFAOYSA-N	294.251	4.371	0	40	CIAB	
O=Cc1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1	269272	VFADHGPOIBFDBK-UHFFFAOYSA-N	295.121	4.025	0	40	CIAB	
Cc1ccc(O/C=C2/OC(=O)c3ccccc32)cc1Cl	481150	COZXMDPGYPHNPH-OQLLNIDSSA-N	286.714	4.196	0	40	CIAB	
CC(=O)Oc1ccc(Br)cc1-c1ccccc1	1621396	LYMRDTZAQQTELS-UHFFFAOYSA-N	291.144	4.041	0	40	CIAB	
Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1	1811972	DJHVRFHAGRTBFQ-UHFFFAOYSA-N	293.370	4.226	0	40	CIAB	
Fc1ccc(-c2nc(Cl)c3cc(F)ccc3n2)cc1	2527418	MEMDDIBFRSVJDQ-UHFFFAOYSA-N	276.673	4.228	0	40	CIAB	
C[C@@H]1C[C@H](NC(=O)c2ccccc2Cl)CC(C)(C)C1	3157852	SKPORSMEVKDTJC-NEPJUHHUSA-N	279.811	4.285	0	40	CIAB	
CC(=O)c1ccccc1NC(=O)C[C@H](C)c1ccccc1	3427519	LWXARKIYUFKQTP-ZDUSSCGKSA-N	281.355	4.022	0	40	CIAB	
CNC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)s1	5525929	YMDAKRSQXVSZQD-UHFFFAOYSA-N	286.183	4.082	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1sccc1C	6215289	MZWFZXLYOOHIMP-UHFFFAOYSA-N	265.765	4.271	0	40	CIAB	
Cc1c2c(c(C)n1-c1ccccc1)C1(CCCCC1)NCC2	9644675	DMZAJFWLLDVCGG-UHFFFAOYSA-N	294.442	4.399	0	40	CIAB	
O=C(Nc1ccc2ncsc2c1)c1cccc(Cl)c1	10217146	SPARQMRGOQOPNT-UHFFFAOYSA-N	288.759	4.202	0	40	CIAB	
O=C(c1ccccc1Cl)N1CCC[C@H]1c1ccccc1	25973394	QCPJDKXSSGKCKD-INIZCTEOSA-N	285.774	4.317	0	40	CIAB	
Cc1ccc(-c2[nH]c3ccccc3c2SC(=N)N)cc1	26422847	SGSLFKDQGPJOIF-UHFFFAOYSA-N	281.384	4.129	0	40	CIAB	
CCCOc1cccc(CNc2cccc(C)c2)c1	32108816	QKBKWYWZZZZIKH-UHFFFAOYSA-N	255.361	4.396	0	40	CIAB	
CC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](C)Nc1ccccc1	72207626	FRTMUAFTZSQIDY-ZFWWWQNUSA-N	292.423	4.036	0	40	CIAB	
C[C@@H](N[C@H]1CC2(CCC2)Oc2ccccc21)c1ccccn1	95419203	HAGLOEOMHFVDDQ-PBHICJAKSA-N	294.398	4.179	0	40	CIAB	
CSc1ccc(C(=O)c2cc(F)c(F)cc2F)cc1	95917266	LPQOVOPKAFQNIA-UHFFFAOYSA-N	282.286	4.057	0	40	CIAB	
Cc1cccc(NC(=O)c2cccc3c2CCCC3)c1C	96171132	VOBBQKITUINDDB-UHFFFAOYSA-N	279.383	4.435	0	40	CIAB	
C[C@]12CC=C[C@@H](C[C@@H]3[C@H]1CC[C@@]1(C)CCC[C@H]31)C2=O	104131258	HJBICSUPHUCGEQ-SSDGSGIASA-N	258.405	4.374	0	40	CIAB	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccccc1N1CCCC1	107081279	KQYDDUPLBLHMRR-JYJNAYRXSA-N	298.430	4.052	0	40	CIAB	
CCc1cccc2c(=O)c(C)c(-c3ccccc3)[nH]c12	128802587	ZVFKDRQMSKOFTI-UHFFFAOYSA-N	263.340	4.066	0	40	CIAB	
Cc1ccnc(Nc2ccc(Br)c(C)c2)c1	199715845	ZUJLJHBVKLKZOD-UHFFFAOYSA-N	277.165	4.205	0	40	CIAB	
OCc1cc(-c2ccccc2)nc2c(Cl)cccc12	685937274	MCNPJHKGZGEIKK-UHFFFAOYSA-N	269.731	4.048	0	40	CIAB	
O=C1c2ccccc2CCC[C@@]12O[C@@H]2c1ccc(Cl)cc1	163846	BGNJFEUJBNAOTK-QZTJIDSGSA-N	298.769	4.369	0	40	CIAB	
Cc1cc(O)ccc1NC(=O)c1ccc(C(C)(C)C)cc1	383792	NMYPXFGLBDIDQM-UHFFFAOYSA-N	283.371	4.250	0	40	CIAB	
CC1(C)COC(c2ccc(Cl)cc2Cl)OC1	1583874	WUXKVKLALVHUJI-UHFFFAOYSA-N	261.148	4.065	0	40	CIAB	
CCCSc1c(Cl)cc(Cl)cc1C(=O)O	1657327	SFCSQGWYSWKDOX-UHFFFAOYSA-N	265.161	4.194	0	40	CIAB	
O=C(CCc1cccc(Br)c1)C1CCCC1	2516742	PTBSTVLUHULXFQ-UHFFFAOYSA-N	281.193	4.141	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)c1ccccc1C(F)(F)F	3330512	WRYQDEAOZSGEDL-UHFFFAOYSA-N	297.251	4.405	0	40	CIAB	
Cc1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1C	3441265	YADDNWOWTIPVTJ-UHFFFAOYSA-N	291.753	4.277	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1F)c1ccc(F)cc1F	3452227	XLBVRRCECOKQAA-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1ccccc1OCC	4666312	AQRWVWGRNLMOOX-AWEZNQCLSA-N	277.408	4.032	0	40	CIAB	
Cn1c(-c2ccc(Cl)cc2)cnc1NCc1ccccc1	4678699	HWWVNARUXCXIBW-UHFFFAOYSA-N	297.789	4.353	0	40	CIAB	
CCc1nc(NCCC(C)C)c2oc3ccccc3c2n1	5164641	YRDXIKPFYVNTER-UHFFFAOYSA-N	283.375	4.396	0	40	CIAB	
CC(=O)c1ccc(OCc2ncc(-c3ccccc3)o2)cc1	7338116	ZFYBVFOQUCNULP-UHFFFAOYSA-N	293.322	4.123	0	40	CIAB	
CCCCOC(=O)c1ccccc1-c1ccccc1	8433939	XEIXLYMZKUMPDT-UHFFFAOYSA-N	254.329	4.311	0	40	CIAB	
CCC(CC)NC(=O)NC(c1ccccc1)c1ccccc1	12923990	YKOFNXOHOVWNIV-UHFFFAOYSA-N	296.414	4.264	0	40	CIAB	
CCOc1ccccc1Oc1ccc(N)c(C(F)(F)F)c1	14630347	HTJZBOQSVMMURW-UHFFFAOYSA-N	297.276	4.479	0	40	CIAB	
Cc1cccc(-c2cc3nc[nH]c(=S)c3s2)c1	19797142	VBFJFZARVUQECX-UHFFFAOYSA-N	258.371	4.329	0	40	CIAB	
Cc1ccccc1CNCc1ccc2ccccc2c1	37486696	LDJHTOHXPFCZNX-UHFFFAOYSA-N	261.368	4.438	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccc(Br)cc2)cc1C	42351949	UTZCNMIMUYDNJO-HNNXBMFYSA-N	291.188	4.148	0	40	CIAB	
O=C(c1cccc(Oc2ccccc2)c1)c1ccccn1	43210476	BDDMYASOHOHAMU-UHFFFAOYSA-N	275.307	4.105	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@H]1c1ccc(=S)[nH]c1	72217030	ZKSFIVWCEUAVEU-LBPRGKRZSA-N	294.420	4.206	0	40	CIAB	
Cc1cc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c2cc1C	76556310	LHHZPDMZGDBOOX-LBPRGKRZSA-N	284.334	4.459	0	40	CIAB	
Cc1cccc2c(C(=O)C(Cl)(Cl)Cl)c[nH]c12	89204092	YNLDSTPZSXRMMY-UHFFFAOYSA-N	276.550	4.029	0	40	CIAB	
Cc1ccc(C)c(-c2noc(-c3cccnc3Cl)n2)c1	89262498	RSLYKEXCEGMBTB-UHFFFAOYSA-N	285.734	4.069	0	40	CIAB	
C[C@@H](C1CC1)n1nccc1NCc1ccc(Cl)cc1	89894212	JZIQWSAWIAQNSW-NSHDSACASA-N	275.783	4.120	0	40	CIAB	
Fc1ccc(Br)c2nc(C(F)(F)F)ccc12	95845479	WQEIAEQSCIFNPE-UHFFFAOYSA-N	294.045	4.155	0	40	CIAB	
C[C@]1(c2ccccc2)OCc2ccccc2-n2cccc21	98174883	NDYSKGYOFFEUGE-LJQANCHMSA-N	275.351	4.271	0	40	CIAB	
CC[C@@H](C)C(=O)c1cccc(OCc2ccccc2)c1	138448762	FDQPUQGPYCTAJM-CQSZACIVSA-N	268.356	4.494	0	40	CIAB	
c1ccc(N(Cc2cccnc2)c2ccccc2)cc1	140710051	ZPEJHJPZNKTACT-UHFFFAOYSA-N	260.340	4.420	0	40	CIAB	
CCO[C@@](C)(CC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1	225649270	SNDGPOCBTQIUEU-GUYCJALGSA-N	293.407	4.008	0	40	CIAB	
Cc1cccc2c1N[C@H](c1c(C)[nH]c3ccccc13)C2	1618485	NMGVECNSTIFECO-INIZCTEOSA-N	262.356	4.494	0	40	CIAB	
Fc1ccc(CNCc2ccc(Cl)cc2Cl)cc1	4688993	FWKLZBLQOXLBCR-UHFFFAOYSA-N	284.161	4.422	0	40	CIAB	
CCc1ccc(-c2csc(-c3ccccn3)n2)cc1	5156864	ARONSQRRUCOFMV-UHFFFAOYSA-N	266.369	4.435	0	40	CIAB	
S=C(Nc1ccccc1)Sc1nc2ccccc2o1	6045592	NXBSLUQFEQNLSB-UHFFFAOYSA-N	286.381	4.317	0	40	CIAB	
CCc1ccc(OCc2nc3ccccc3nc2C)cc1	6791716	VYFNTDOVNXXPMV-UHFFFAOYSA-N	278.355	4.080	0	40	CIAB	
COc1cc(Cl)c(C)cc1NC(=O)CC(C)(C)C	7348735	KFVDPNDKLYBPRL-UHFFFAOYSA-N	269.772	4.032	0	40	CIAB	
Cc1ccc(C)c(NC(=O)C(C)(C)c2ccccc2)c1	7608158	ZEQJVRAPAJOUBL-UHFFFAOYSA-N	267.372	4.220	0	40	CIAB	
CC(C)(C)c1ccc(CCC(=O)Nc2ccccc2O)cc1	8346087	RDNYYTXFPGDTKO-UHFFFAOYSA-N	297.398	4.261	0	40	CIAB	
Clc1cccc(-c2nc(-c3cccnc3Cl)no2)c1	12428748	OELVKXCUGOZHCT-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
CCc1nc2ccc(NC(=O)Cc3ccccc3)cc2s1	22254790	FPWVDEQXJGLAFB-UHFFFAOYSA-N	296.395	4.040	0	40	CIAB	
O=C(Nc1ccc2c3c(cccc13)CC2)C1CCCC1	27246670	MMHCPXDTMNNBAF-UHFFFAOYSA-N	265.356	4.067	0	40	CIAB	
C[C@@H](NC(=O)[C@@H]1CC=CCC1)c1ccc(C(F)(F)F)cc1	30116774	BYMQFQRRTNYPOA-DGCLKSJQSA-N	297.320	4.239	0	40	CIAB	
CCOc1cccc(CNc2ccc(F)c(Cl)c2)c1	32126236	OCYRQYDVKMWXPZ-UHFFFAOYSA-N	279.742	4.490	0	40	CIAB	
Cc1cc(C(=O)N2CCC[C@@H]2c2ccsc2)sc1C	36391416	XNUHSIKWQCKGQX-CYBMUJFWSA-N	291.441	4.404	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)CCCOc2ccccc2)cc1	38753589	YDZKFIUGLTYGFO-MRXNPFEDSA-N	297.398	4.031	0	40	CIAB	
CCOc1ccc([C@H](O)c2ccc(Cl)cc2Cl)cc1	40244457	AKJJIDVUPOMERL-HNNXBMFYSA-N	297.181	4.474	0	40	CIAB	
CCc1cc(-c2ccc(CO)o2)cc(C)c1Br	45889501	BPZOGQZZWZPRNL-UHFFFAOYSA-N	295.176	4.072	0	40	CIAB	
COc1ccccc1NCc1nc(-c2ccccc2)cs1	61680717	VWZONBUPVVRKEO-UHFFFAOYSA-N	296.395	4.431	0	40	CIAB	
Cc1cc(NC(C)(C)C)ncc1SC(C)(C)C	72223984	IZWQDMKRHWWNKO-UHFFFAOYSA-N	252.427	4.491	0	40	CIAB	
Cc1occc1SCc1nc(C)c2ccccc2n1	96003399	UFUDKNQGDUNMCL-UHFFFAOYSA-N	270.357	4.132	0	40	CIAB	
C[C@@]1(C(=O)O)CCC[C@@H](c2ccc(Cl)cc2)C1	196492914	UNTZJJGIJDZICD-BXUZGUMPSA-N	252.741	4.089	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(C)c(C)c1)c1ccccc1C	225765873	ZYYMQCFGRBSJRH-SFHVURJKSA-N	281.399	4.493	0	40	CIAB	
Cc1cc([C@H](O)c2c(C)ccc3ccccc23)ccc1N	226294604	BTFFIWCRXYBJNG-IBGZPJMESA-N	277.367	4.121	0	40	CIAB	
CCCCC(=O)c1c(C)cc(Br)cc1C	379905812	ICHXCHCWTCYRKB-UHFFFAOYSA-N	269.182	4.439	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1cc(F)c(OC)cc1F	575361829	LYKCIGCMTUHYKI-SNVBAGLBSA-N	270.319	4.373	0	40	CIAB	
CCc1[nH]c2cccc(C(F)(F)F)c2c(=O)c1C(C)C	685938346	IZFRUUSNCFPMQB-UHFFFAOYSA-N	283.293	4.233	0	40	CIAB	
CN(C)Cc1ccccc1Sc1ccccc1F	346626	DGIXGFLLPLFEJD-UHFFFAOYSA-N	261.365	4.039	0	40	CIAB	
Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCCC4	489383	JNGJGQDDDPQUGS-UHFFFAOYSA-N	282.339	4.425	0	40	CIAB	biogenic
C1=CC[C@H]([C@H](Cc2ccccc2)N2CCCCC2)CC1	1665309	JEKBYDQYZBCRGR-OALUTQOASA-N	269.432	4.440	0	40	CIAB	
CSc1ccc(CCC(=O)c2cccc(F)c2)cc1	2516660	PZNBEZXOWBIJJR-UHFFFAOYSA-N	274.360	4.363	0	40	CIAB	
Cc1ccc(Sc2cnc3ccccc3n2)cc1	3016000	DHDSJQSPNOZFPG-UHFFFAOYSA-N	252.342	4.089	0	40	CIAB	
Cc1cccc(Nc2nnc(SCC(C)C)s2)c1	3297300	ZHYZJBJJCQECSE-UHFFFAOYSA-N	279.434	4.338	0	40	CIAB	
Cc1cc(C)cc(C(=O)NCc2ccc3[nH]c(C)cc3c2)c1	4138006	FVVCTBDYUYJYEU-UHFFFAOYSA-N	292.382	4.023	0	40	CIAB	
Cc1cccc(CSc2nc3cc(Cl)cnc3[nH]2)c1	5249149	BSEKDDASAIRDIH-UHFFFAOYSA-N	289.791	4.212	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)c1c(F)cccc1Cl	6260271	ICUKUTWLMKKZFE-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
Cc1ccc2sc(NC(=O)Cc3ccccc3)nc2c1C	6478526	NVDZPELCVBLVJL-UHFFFAOYSA-N	296.395	4.094	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1	6478914	IYSGSTJLIRJZGC-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
C[C@@H](NC(=O)c1cc(F)cc(F)c1)c1ccc(Cl)cc1	7644513	AWTGSBUPDPCFBT-SECBINFHSA-N	295.716	4.109	0	40	CIAB	
Cc1cccc(NC(=O)CCc2nc3ccccc3o2)c1C	8272306	DYSJOQHKCWDELF-UHFFFAOYSA-N	294.354	4.016	0	40	CIAB	
Cc1cc(-c2ccc(F)c(F)c2)nc2ccccc12	12752932	HXRQXOLMGVKDKZ-UHFFFAOYSA-N	255.267	4.488	0	40	CIAB	
Cc1nc(-c2ccccc2)c(C)n2c1nc1ccccc12	13216491	WLHLQWNVRWRKRJ-UHFFFAOYSA-N	273.339	4.166	0	40	CIAB	
Cc1[nH]c2ccc(Cl)cc2c1/C=C/c1cc[n+](C)cc1	13626527	NNUDGNVORDIARF-UHFFFAOYSA-O	283.782	4.125	0	40	CIAB	
Cc1ccc(CN(Cc2ccccn2)Cc2cccs2)o1	13990979	OXFMFFDPDZIHLQ-UHFFFAOYSA-N	298.411	4.247	0	40	CIAB	
C[C@H](c1cccs1)N(C)C(=O)Nc1ccc(F)cc1F	14016833	IUROLNWBVFWBQK-SECBINFHSA-N	296.342	4.251	0	40	CIAB	
Cc1nc2ccccc2nc1CNc1cccc(Cl)c1	16265252	AIFYQYPIWJHYFC-UHFFFAOYSA-N	283.762	4.204	0	40	CIAB	
C[C@H](Nc1ncnc2ccccc12)c1cccc(Cl)c1	31949139	BVFZFNZSZBRNJK-NSHDSACASA-N	283.762	4.456	0	40	CIAB	
Brc1ccc2cc(-c3ccccc3)cn2c1	33815794	ZEXRAGNSMRNYHV-UHFFFAOYSA-N	272.145	4.369	0	40	CIAB	
O=C(c1cccs1)c1c(Cl)cccc1Cl	34976751	NFPOSFYRRHKMNW-UHFFFAOYSA-N	257.141	4.286	0	40	CIAB	
CC[C@H](C)SCC(=O)c1cccc(Br)c1	35182686	QZVYTCHBIDMRMA-VIFPVBQESA-N	287.222	4.164	0	40	CIAB	
COc1cccc(C(=O)c2c[nH]c3cc(Cl)ccc23)c1	37367963	ILAQYVUPHJPFRE-UHFFFAOYSA-N	285.730	4.061	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@H]1c1cccs1	39001387	WECXMEWKIQEXBY-NSHDSACASA-N	267.394	4.210	0	40	CIAB	
O=C(c1cccc(-c2ccccc2)c1)C(F)(F)F	43505026	GWAAZXDUVJABBK-UHFFFAOYSA-N	250.219	4.099	0	40	CIAB	
N=C1C2=C3C=CC=C3C=C2CN1c1cccc2ccccc12	48214007	IHBACURLDRNAJO-UHFFFAOYSA-N	282.346	4.370	0	40	CIAB	
ClC1(Cl)C[C@H]1c1ccc(Br)cc1	49538684	IAICCXQHVCREBH-QMMMGPOBSA-N	265.965	4.110	0	40	CIAB	
COc1ccc2oc(-c3ccc(C)cc3C)nc2c1	73639742	PWQAIBVORWHIQR-UHFFFAOYSA-N	253.301	4.120	0	40	CIAB	
CC(C)C[C@@H]1CCCCN1C(=O)c1csc(C(C)C)n1	75110729	CXVALNOKPQNEPV-ZDUSSCGKSA-N	294.464	4.307	0	40	CIAB	
CC1(C)[C@H]2C[C@H]1CC[C@H]2CCOC(=O)c1ccccc1O	100477457	GDPBFLNTKYRSFR-GUTXKFCHSA-N	288.387	4.011	0	40	CIAB	
CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CCCCC1	113951121	UVVBBUFXMKGXNN-GOSISDBHSA-N	297.398	4.010	0	40	CIAB	
O=C(/C=C/c1ccccc1)NCc1ccc2ccccc2c1	222746724	GRHVLORXJCVQQY-ACCUITESSA-N	287.362	4.169	0	40	CIAB	
CC(C)c1cc(Br)c2c(c1)[C@H](C)CC(=O)N2	225812007	GPTMIVMXWMQGFJ-MRVPVSSYSA-N	282.181	4.018	0	40	CIAB	
N#CC1(c2cc(Cl)cc(C(F)(F)F)c2)CCC1	260410577	UPSWCNBZXZQXJS-UHFFFAOYSA-N	259.658	4.304	0	40	CIAB	
C[C@H]1[C@H]([C@H](O)CC2CCCC2)C[C@@H]2C[C@H]1C2(C)C	953112683	YFOGLFFUEWXGHQ-CWCFIDOXSA-N	250.426	4.246	0	40	CIAB	
Cc1ccc(OC(=O)c2cccc(Cl)c2)cc1C	129467	PLYGAVCVUAMEMN-UHFFFAOYSA-N	260.720	4.176	0	40	CIAB	
O=C(Oc1cccc2cccnc12)c1cc2ccccc2o1	278999	WWMFDMPBBSBNMD-UHFFFAOYSA-N	289.290	4.200	0	40	CIAB	
CCOc1ccc(CNc2ccc(OCC)cc2)cc1	359439	BVVMWSCBLJYVNY-UHFFFAOYSA-N	271.360	4.096	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc(C)c2C)cc1C	361989	UASPXBSAEDMAIA-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
Cc1cccc(C(=O)Oc2ccc3ccccc3c2)c1	362160	JZRSAUUYXPWGAG-UHFFFAOYSA-N	262.308	4.367	0	40	CIAB	
O=CN(c1ccc(Cl)cc1)c1ccccc1Cl	1644013	RJRFZQBCLHATIR-UHFFFAOYSA-N	266.127	4.288	0	40	CIAB	
Cc1cc(C)cc(C(=O)CCc2ccccc2C)c1	2516384	YIHJRQPSNGVJIU-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
FC(F)Oc1ccccc1-c1nnc(-c2ccccc2)o1	2803631	XXZIDWFGULDSQT-UHFFFAOYSA-N	288.253	4.005	0	40	CIAB	
CC(C)=CC(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1	3265608	IUWZCEUGAIRTBO-LJQANCHMSA-N	294.350	4.120	0	40	CIAB	
Nc1ccccc1[C@H]1O[C@H]2CCCC[C@@H]2c2sccc21	6657976	VBTAIIORPJWNIB-VBNZEHGJSA-N	285.412	4.476	0	40	CIAB	
O=C(Nc1ccccc1)N[C@@H]1CCSc2ccccc21	12985479	KRAOYZXSAFQOBT-CQSZACIVSA-N	284.384	4.045	0	40	CIAB	
Clc1ccccc1[C@H]1SCc2nc3ccccc3n21	13220134	NMTHEQHYUCNJIO-OAHLLOKOSA-N	286.787	4.483	0	40	CIAB	
Cc1ccc(SCCC(=O)N(C)c2ccccc2)cc1	13669609	ZDBYFKKAFWYJHN-UHFFFAOYSA-N	285.412	4.140	0	40	CIAB	
O=C(Nc1ccc(C(F)(F)F)cc1)c1ccsc1	15602209	YJOUFHNBPMUPOW-UHFFFAOYSA-N	271.263	4.019	0	40	CIAB	
CCc1cccc(C)c1NC(=O)CCc1ccc(F)cc1	18114329	QUOUVKIPSBMSKD-UHFFFAOYSA-N	285.362	4.268	0	40	CIAB	
CCCCOc1ccccc1C(=O)Nc1cccc(N)c1C	19736317	HGZKTYKHCQYYLW-UHFFFAOYSA-N	298.386	4.008	0	40	CIAB	
O=C(O)c1sc2c(ccc3ccccc32)c1Cl	22114902	SAJFBVVAOMMUHS-UHFFFAOYSA-N	262.717	4.406	0	40	CIAB	
CN(C(=O)COc1cccc2ccccc12)C1CCCCC1	22509164	MHSOCTXMVULCPG-UHFFFAOYSA-N	297.398	4.010	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)s2)s1	32039114	RABCHQPFASNYGA-QMMMGPOBSA-N	285.821	4.262	0	40	CIAB	
c1ccc(Nc2nc(-c3ccc4c(c3)CCC4)cs2)nc1	32899515	HODNLZQRODNHBC-UHFFFAOYSA-N	293.395	4.437	0	40	CIAB	
Cn1c(C(=O)Nc2cccc3ccccc23)cc2occc21	36358254	GSZDZVFOHYKMLT-UHFFFAOYSA-N	290.322	4.177	0	40	CIAB	
Cc1nc(S)sc1Cc1cccc(C(F)(F)F)c1	36636070	KXMKYRKZSCZFHW-UHFFFAOYSA-N	289.347	4.350	0	40	CIAB	
COc1ccc(OCc2cccc(Br)c2)cc1	42205751	NUMCQLZMIKNKPQ-UHFFFAOYSA-N	293.160	4.037	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)/C=C/c2ccccc2)cc1C	59351144	GZQSQDAAEXAWNT-TYZQSYOASA-N	279.383	4.194	0	40	CIAB	
Cc1nc2ccc(Br)cc2c(N)c1C(C)C	61687776	HYYQJGMJUKPGGK-UHFFFAOYSA-N	279.181	4.011	0	40	CIAB	
O=C(c1ccc(F)c(F)c1F)c1cccc2ccccc12	61838065	ZXNWMAKAISCDPR-UHFFFAOYSA-N	286.252	4.488	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1cnc(Cl)c(C)c1	72217804	INXQZNRRCULEEA-CQSZACIVSA-N	266.816	4.371	0	40	CIAB	
Cc1cc([C@@H](O)c2ccccc2)cnc1SC(C)(C)C	72222823	DGMSVTKMYHXLMC-HNNXBMFYSA-N	287.428	4.362	0	40	CIAB	
Cc1ccccc1-c1noc([C@H](C)Sc2ccncc2)n1	89696927	APKZZJZVRQMICY-LBPRGKRZSA-N	297.383	4.293	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)c1c(F)cc(F)cc1F	95916581	ULXIJUAQNUJBQN-UHFFFAOYSA-N	284.664	4.297	0	40	CIAB	
CN(C)c1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1	95916671	FBZGLMMRCZRCJZ-UHFFFAOYSA-N	294.181	4.290	0	40	CIAB	
Cc1cc(Cl)c2[nH]c(-c3ccc(Cl)c(N)c3)nc2c1	216918569	AJDHOOYUDCSEHZ-UHFFFAOYSA-N	292.169	4.427	0	40	CIAB	
Cc1ccc(Nc2ccc(N)cc2C(=O)OC(C)C)c(C)c1	225464351	JAYFLMPIGPMJHQ-UHFFFAOYSA-N	298.386	4.194	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)c1conc1-c1ccccc1	225871141	DLPWJGOENUNHNX-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
CC[C@H](C)N1c2cc(OC)c(C=O)cc2[C@H](C)CC1(C)C	260624933	WWDAKQILVKYZDP-OLZOCXBDSA-N	289.419	4.398	0	40	CIAB	
COc1cccc(-c2ccccc2C[C@H]2CCCCN2)c1	1535184700	SNKXAAHVCWOLPT-QGZVFWFLSA-N	281.399	4.047	0	40	CIAB	
Cc1cccc(CSCC(=O)Nc2ccc(F)cc2)c1	148684	GQGDJWZUZMUIRT-UHFFFAOYSA-N	289.375	4.006	0	40	CIAB	
CC(=O)N1c2c(ccc3ccccc23)C(C)=CC1(C)C	207851	AZCNXRJCFDQPFP-UHFFFAOYSA-N	265.356	4.388	0	40	CIAB	
CCOC(=O)[C@@H](c1ccc(C)cc1)C(Cl)(Cl)Cl	1599881	LIKPMHGQIHRDFG-SNVBAGLBSA-N	295.593	4.012	0	40	CIAB	
c1ccc(CCNc2ccc3c(c2)Cc2ccccc2-3)nc1	1608840	KDMMSLIGTXPHPC-UHFFFAOYSA-N	286.378	4.307	0	40	CIAB	
O=C(Nc1c(Cl)cccc1Cl)c1ccccc1F	2779455	CSQKIRJRBCAPIY-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
C[C@H]1C[C@H](C)CN(C(=S)Nc2ccccc2Cl)C1	3209065	VQSVGBAQGZCZOV-QWRGUYRKSA-N	282.840	4.015	0	40	CIAB	
CC1=CC[C@H]2[C@H](C1)CN1CCc3c([nH]c4ccccc34)[C@H]21	4027358	GOVTWXUTTQVUJX-TYILLQQXSA-N	278.399	4.053	0	40	CIAB	
CC[C@H]1CC[C@@]2(C)c3[nH]c4ccccc4c3CCCN2C1	4044465	VWIGIUHQLACFJB-LIRRHRJNSA-N	282.431	4.451	0	40	CIAB	biogenic
O=C(Nc1ccc(-n2cccc2)cc1)c1ccc(Cl)cc1	4049822	VTVRBDDOBJQZET-UHFFFAOYSA-N	296.757	4.383	0	40	CIAB	
Cc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1	4271855	FXVHRDYKWTVTGT-UHFFFAOYSA-N	293.395	4.139	0	40	CIAB	
CC(C)(C)c1ccc(NC(=O)Cc2ccccc2)cc1	5577650	VVSUKVYENSWCRO-UHFFFAOYSA-N	267.372	4.165	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(F)cc2F)cc1	5798827	KCVSGHQLFVNFMJ-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc3oc4ccccc4c3c2)no1	8849713	IQJCMRHWSJPXRX-UHFFFAOYSA-N	292.294	4.135	0	40	CIAB	
Cc1ccc(NCc2cc3cc(C)ccc3[nH]c2=O)c(C)c1	12492452	GPFUIWRKLXYPGJ-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
CC[C@H](C)N(C(=O)/C=C/c1ccc(C)o1)[C@H](C)CC	16990611	QFKKRZWFVKMYBF-CJDUFDDJSA-N	263.381	4.027	0	40	CIAB	
O=C(NC1CCCCCCC1)C1(c2ccccc2)CCC1	22962146	RGBVVPLTFFCYDD-UHFFFAOYSA-N	285.431	4.337	0	40	CIAB	
C[C@@]12C=CC[C@H]1[C@H]1CCc3cc(O)ccc3[C@H]1CC2	33979498	CRMOMCHYBNOFIV-OWSLCNJRSA-N	254.373	4.414	0	40	CIAB	in-vitro
CCc1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1	44844813	HKKZGTWEILXLTC-UHFFFAOYSA-N	276.286	4.171	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1cncc2ccccc12	45028883	ZSQJJUYXCGWILU-UHFFFAOYSA-N	267.715	4.119	0	40	CIAB	
COc1ccc(CC(=O)c2ccc(C)c(Cl)c2)cc1	63022045	SDKGRRSPRCYXJY-UHFFFAOYSA-N	274.747	4.082	0	40	CIAB	
FC(F)(Br)[C@@](F)(Cl)C1=CCCCC1	64220178	UFWHQTLVLTZNKX-SSDOTTSWSA-N	277.511	4.379	0	40	CIAB	
O=C(Nc1c(Cl)cccc1Cl)[C@@H]1CC=CCC1	71415929	PCCNFVPVSIKLJP-SECBINFHSA-N	270.159	4.288	0	40	CIAB	
Cc1ccccc1C(=O)N1CCC(c2cccs2)CC1	75157008	UNBQQLFVWNTDOJ-UHFFFAOYSA-N	285.412	4.076	0	40	CIAB	
CC(C)c1cc(Br)c(O)c(Br)c1	90413292	DOSJZFDHMKBPRM-UHFFFAOYSA-N	293.986	4.041	0	40	CIAB	in-vitro
c1ccc2sc([C@@H]3CCCN3Cc3ccncc3)nc2c1	129841911	QVZXKTCKZYDFHE-HNNXBMFYSA-N	295.411	4.028	0	40	CIAB	
C[C@@H]1CCC[C@H]([C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[C@@H]1O	253623357	UFXNARNMSIOVTP-TYVJZBCKSA-N	250.426	4.246	0	40	CIAB	
Brc1ccc([C@H]2C[C@@H]2Cn2cccc2)cc1	575421898	CGOLTLAOEJCHSD-TZMCWYRMSA-N	276.177	4.054	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2c1cc(C(F)(F)F)ccn1	1775995997	QGZNWRDJMYSXDM-BETUJISGSA-N	282.309	4.178	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)OCC(=O)c2ccccc2)cc1	268209	NIXSOSYCLZNKAC-UHFFFAOYSA-N	296.366	4.024	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2cccc(F)c2)c(C)c1	311518	XMHKMWYLLWLOTH-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
COc1cc([C@@H]2CCCC[C@@H]2C)cc(OC)c1OC	345978	VCDGNEFZHCOYRB-WCQYABFASA-N	264.365	4.006	0	40	CIAB	
Cc1cc(N)ccc1NC(=O)c1ccc(Cl)cc1Cl	569971	AVLCDKBDRHCMCR-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CCOC(=O)N1c2ccccc2C(C)=C[C@@H](C)[C@@H]1C	1639316	USEQSQVGPKPOHD-YPMHNXCESA-N	259.349	4.091	0	40	CIAB	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12	2046798	AEMFNILZOJDQLW-JZFYCYHFSA-N	286.415	4.087	0	40	CIAB	biogenic
Cc1ccc(OCCC(=O)Nc2cccc(Cl)c2)cc1	2634330	NUFZCYWIGLBGLR-UHFFFAOYSA-N	289.762	4.056	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)NCc2ccccc2F)cc1	3458488	LWYANGKDSFGPAA-UHFFFAOYSA-N	285.362	4.053	0	40	CIAB	
Cc1ccc(NC(=O)CSc2ccccc2C)cc1	3547911	KUVNWVMSYPJFAP-UHFFFAOYSA-N	271.385	4.034	0	40	CIAB	
Nc1ccc2nc(SCc3ccccc3)sc2c1	5936785	KICYGDRUKVBISM-UHFFFAOYSA-N	272.398	4.171	0	40	CIAB	
O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccccc1F	6215740	BVWZWOQVFJUYAI-UHFFFAOYSA-N	297.251	4.026	0	40	CIAB	
O=C(c1ccccc1)N(Cc1ccco1)Cc1cccs1	8613763	JSTOCLIGNRREFI-UHFFFAOYSA-N	297.379	4.184	0	40	CIAB	
Cc1cccc(Nc2ccc(Br)cc2C=O)c1	8703710	HBSMOHFTURWGPS-UHFFFAOYSA-N	290.160	4.314	0	40	CIAB	
O=Cc1cc2c3c(sc2cc1Cl)CCCC3	13534152	IJWSLSSDTLXTGD-UHFFFAOYSA-N	250.750	4.246	0	40	CIAB	
Cc1ccc(NCc2cc3c(C)cc(C)cc3[nH]c2=O)cc1	13561343	UNPZPBGKLLYUIE-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
CC[C@H](CNC(=O)c1ccccc1Cl)c1ccccc1	14184499	ZUHKATNUKDXZBS-CYBMUJFWSA-N	287.790	4.264	0	40	CIAB	
COc1ccc(C)cc1[C@@H](C)NC(=O)c1ccc(C)cc1C	14247118	XRBBUFDSCIJNDR-OAHLLOKOSA-N	297.398	4.111	0	40	CIAB	
CCOc1ccccc1Oc1c(N)cccc1Cl	14629238	KTMLBNZKYZAYHO-UHFFFAOYSA-N	263.724	4.113	0	40	CIAB	
CC[C@@H](NC(=O)CSc1ccccc1)c1ccc(C)cc1	15741686	KKHJRUMWYFUPGT-QGZVFWFLSA-N	299.439	4.355	0	40	CIAB	
CC(C)c1ccc(O[C@@H](C)CNC2CCCCC2)cc1	19737922	NFMRTDZTRQIDPV-HNNXBMFYSA-N	275.436	4.500	0	40	CIAB	
COc1ccc(C(=O)c2cc(Cl)ccc2Cl)cc1F	35423970	YNLHQYJGOOULKC-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
Cc1cc(Br)ccc1C(=O)Cc1cccs1	38126115	AQAUNHCATRKCCO-UHFFFAOYSA-N	295.201	4.244	0	40	CIAB	
Oc1ccc2ccccc2c1-c1nc2ccccc2[nH]1	38857244	KHBKKJOTFZKPLZ-UHFFFAOYSA-N	260.296	4.089	0	40	CIAB	
OCc1ccc(-c2nc3ccccc3s2)cc1Cl	41127204	RANPLNZYHXBNBQ-UHFFFAOYSA-N	275.760	4.109	0	40	CIAB	
C[C@H](N)c1nc(Cc2ccccc2)c(-c2ccccc2)s1	41162268	LCPTUHIBLMWBIU-ZDUSSCGKSA-N	294.423	4.421	0	40	CIAB	
c1ccc(OCCNCc2csc3ccccc23)cc1	49943260	OSQVMXHSHHAKIY-UHFFFAOYSA-N	283.396	4.070	0	40	CIAB	
CNc1ccc([C@H]2CCCCN2Cc2ccccc2)c(C)n1	72219127	LNSSZIAWWXKORR-GOSISDBHSA-N	295.430	4.159	0	40	CIAB	
Cc1ccccc1-c1cc(NCc2ccc(F)cc2)n(C)n1	84247658	URCUJRBYKFHLJU-UHFFFAOYSA-N	295.361	4.147	0	40	CIAB	
COc1cccc(/C=C\C(=O)Nc2ccc(Cl)cc2)c1	95669810	GPUCMXAMYPELCQ-YHYXMXQVSA-N	287.746	4.001	0	40	CIAB	
Fc1ccc(F)c(COc2ccc(Br)cc2)c1	95915342	BNXLIVINIHVSPH-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
Fc1ccc(Br)cc1N1CCc2ccccc21	95915628	MLSXQBOHUSPNAJ-UHFFFAOYSA-N	292.151	4.282	0	40	CIAB	
Cc1ccc(C(=O)C(C)C(=O)c2ccc(C)cc2)cc1	100801981	JLYBGORQTXJLBC-UHFFFAOYSA-N	266.340	4.005	0	40	CIAB	
CC(C)c1ccccc1NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2	102062306	IAGZWWQGNVNWNS-KCQAQPDRSA-N	257.377	4.185	0	40	CIAB	
Cc1ccnc(Nc2cc(Cl)cc(Cl)c2)c1	199710616	PFOQHVOECMEIPY-UHFFFAOYSA-N	253.132	4.440	0	40	CIAB	
CCOc1ccc2c(c1)c(C=O)c(C)n2Cc1ccccc1	217770129	IYMUXUKJJITSKJ-UHFFFAOYSA-N	293.366	4.209	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(OC)c(C)c1)c1ccc(C)cc1	224715268	ZIFBQBVEBCIPQD-QGZVFWFLSA-N	297.398	4.193	0	40	CIAB	
CC[C@H](C)C(=O)c1cc(OC)c(Cl)cc1Cl	309350507	DAKJQTUTNVYAKA-ZETCQYMHSA-N	261.148	4.231	0	40	CIAB	
Cc1cc(OCc2ccccc2)ccc1C(=O)C(C)C	381897851	GKUDUOYVIMHMAW-UHFFFAOYSA-N	268.356	4.413	0	40	CIAB	
Cc1ccc2ccccc2c1C(=O)COc1ccccc1	575243042	OHLOVUNZVHNKKW-UHFFFAOYSA-N	276.335	4.410	0	40	CIAB	
CC(=O)Oc1ccccc1C(=O)C[C@H](C)CC(C)(C)C	575362016	VCLFGAJFCKBPMV-LBPRGKRZSA-N	276.376	4.257	0	40	CIAB	
CN1CC2=C(C1)c1cc(Cl)ccc1Oc1ccccc12	1857775561	ASVOBJGTTRHXOD-UHFFFAOYSA-N	283.758	4.302	0	40	CIAB	
O=C(O)CCC(=O)c1ccc(C2CCCCC2)c(Cl)c1	1067	IJTPQQVCKPZIMV-UHFFFAOYSA-N	294.778	4.435	0	40	CIAB	in-man
Cc1ccc([C@H](C)NC(=O)Nc2cccc(C)c2)cc1	370920	KVYBEVCETYRLMY-AWEZNQCLSA-N	268.360	4.186	0	40	CIAB	
CCC(=O)c1cn(CCOc2ccccc2)c2ccccc12	560746	BWRLNVHRZLBPMA-UHFFFAOYSA-N	293.366	4.313	0	40	CIAB	
CCN(CC)CCCCCCN1C[C@H]2CCCC[C@H]2C1	1688953	SUMPUWWJAUHHLL-HDICACEKSA-N	280.500	4.011	0	40	CIAB	
O=C1O[C@H](Nc2cc(Cl)ccc2Cl)c2ccccc21	2205687	KAYVYOIANHCMEF-ZDUSSCGKSA-N	294.137	4.275	0	40	CIAB	
Cc1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2	3250528	DPLYBJXZZQGMHV-UHFFFAOYSA-N	288.394	4.102	0	40	CIAB	
Cc1ccc(NC(=O)C[C@@H](C)c2ccccc2)cc1F	3326426	GTYURRJTISNZPM-CYBMUJFWSA-N	271.335	4.266	0	40	CIAB	
Cc1ccc(CNc2ncnc3sc(C)c(C)c23)cc1	3329526	YFPFDVPOUGXYLG-UHFFFAOYSA-N	283.400	4.229	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21	3336746	CNANMLUAXXARBR-QGZVFWFLSA-N	299.801	4.076	0	40	CIAB	
COc1cccc(CC(=O)Nc2cccc3ccccc23)c1	3549145	HGPWVPMXSPMFIF-UHFFFAOYSA-N	291.350	4.030	0	40	CIAB	
O=C1c2ccccc2C[C@]12N=NC[C@@H]2c1ccc(Cl)cc1	5685419	SVPKBWHZZYHEDC-NVXWUHKLSA-N	296.757	4.067	0	40	CIAB	
Clc1ccc(Nc2ncnc3sccc23)cc1	6789442	MJVUPPCACVDKEG-UHFFFAOYSA-N	261.737	4.088	0	40	CIAB	
Cc1cccc(OCCC(=O)Nc2ccc(C)c(C)c2)c1	7638278	QDHKDBNPKLCDJH-UHFFFAOYSA-N	283.371	4.019	0	40	CIAB	
C[C@H](Sc1nc(-c2cccs2)n[nH]1)c1ccccc1	8314113	FIANXYCFKNABDE-JTQLQIEISA-N	287.413	4.387	0	40	CIAB	
Cc1ccccc1OCC(=O)Nc1ccc(C2(C)CC2)cc1	9592480	XCRWRJXSIFKRIJ-UHFFFAOYSA-N	295.382	4.064	0	40	CIAB	
COc1cccc(-c2nnc(-c3cccc(Cl)c3)o2)c1	11565808	NHSAJLWKVUFBBQ-UHFFFAOYSA-N	286.718	4.066	0	40	CIAB	
Cc1oc(C)c(C(=O)Nc2ccc(Cl)cc2)c1C	15630190	UUIFSNYGONDTTL-UHFFFAOYSA-N	263.724	4.111	0	40	CIAB	
Cc1ccc(OCc2nc3cc(Cl)ccc3[nH]2)c(C)c1	15833497	CQNDHMJEMWZPEV-UHFFFAOYSA-N	286.762	4.412	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)[C@H](C)Sc2ccccc2)cc1	20108007	UHLMTLNOLNNALO-GJZGRUSLSA-N	299.439	4.353	0	40	CIAB	
CN(c1ccc(Br)cc1)C1CCCCC1	21300710	XRFPEHHQCQWRSS-UHFFFAOYSA-N	268.198	4.218	0	40	CIAB	
CSc1ccc([C@H](C)NC(=O)CSC(C)(C)C)cc1	27160528	YBIVZUPKYKNCDX-NSHDSACASA-N	297.489	4.117	0	40	CIAB	
CCCCCC(=O)Nc1ccc(C)c2ncccc12	31091851	NMTODVOOADJTMI-UHFFFAOYSA-N	256.349	4.062	0	40	CIAB	
Fc1ccc(-c2nc(COc3ccccc3F)co2)cc1	40051266	ZKYFLVHIIXEWJY-UHFFFAOYSA-N	287.265	4.199	0	40	CIAB	
Cc1ccc(NC(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1F	40098022	SWAYFIWAURAFQO-ZIAGYGMSSA-N	290.382	4.178	0	40	CIAB	
Clc1cccc(-c2nc(Cl)c3c(n2)CCCC3)c1	42403596	DHZDWAXFFDIMPE-UHFFFAOYSA-N	279.170	4.329	0	40	CIAB	
Cc1cc(CN[C@H](C)c2ccc(Cl)cc2Cl)no1	44296171	IUKBBBIFYMLKQQ-SECBINFHSA-N	285.174	4.141	0	40	CIAB	
CC(C)c1ccc(C(=O)c2ccc(F)c(F)c2F)cc1	61838003	VIOJIPLAHVOQAV-UHFFFAOYSA-N	278.273	4.458	0	40	CIAB	
CC(C)(C)OC(=O)Nc1scnc1C1CCCC1	95347775	MCYAVHPUAINAGT-UHFFFAOYSA-N	268.382	4.148	0	40	CIAB	
Cc1cccc([C@@H](NC(=O)C2CCCC2)c2ccccc2)c1	223065564	RHKGUGYLAJOGPA-IBGZPJMESA-N	293.410	4.391	0	40	CIAB	
Cc1cc(C)c2oc(C(=O)Nc3cnccc3C)c(C)c2c1	526052303	VPEZDFYHCUPGHO-UHFFFAOYSA-N	294.354	4.314	0	40	CIAB	
O=C(OCc1ccccc1)Sc1nc2ccccc2o1	298129	YUHCKDSMLPLBTG-UHFFFAOYSA-N	285.324	4.257	0	40	CIAB	
COc1cccc(C(=O)Oc2cccc3ccccc23)c1	362118	WPAWMCUVAIYHTG-UHFFFAOYSA-N	278.307	4.068	0	40	CIAB	
Cc1cc(OCC=C(Cl)Cl)c2ccccc2n1	366119	LLUALTHVLQJUIG-UHFFFAOYSA-N	268.143	4.241	0	40	CIAB	
COc1ccc2c(c1)CCC1=C2CC[C@@]2(C)C1=CCC[C@@H]2O	1713931	GCSVNNSSUFCOCR-PMACEKPBSA-N	296.410	4.276	0	40	CIAB	biogenic,in-vitro
O=C(c1ccc(CN2CCCC2)cc1)c1cccc(Cl)c1	2514561	UVKZZQWHCZLWLJ-UHFFFAOYSA-N	299.801	4.167	0	40	CIAB	
CCC(=O)Nc1cc(-c2nc3cccnc3s2)ccc1C	2972278	LJJWJCRTZZCRQX-UHFFFAOYSA-N	297.383	4.015	0	40	CIAB	
CC[C@@]1(O)CC[C@H](c2ccccc2)c2ccccc21	3847803	HNIDHVIGGDRRHP-CRAIPNDOSA-N	252.357	4.210	0	40	CIAB	biogenic
CCC[C@@H]1O[C@@H]([C@@H](C)c2ccccc2)OC[C@@H]1CC	4792126	PKYYLNUQKLHLNE-OTRWWLKZSA-N	262.393	4.358	0	40	CIAB	
Cc1ccc(C2=NC3(CCC(C)CC3)N=C2S)cc1	4891278	YYQSMLSBXOEWQJ-UHFFFAOYSA-N	272.417	4.032	0	40	CIAB	
Cc1cccc(NC(=O)CCc2c[nH]c3ccccc23)c1	5558339	AFJOPRPDIQGBPK-UHFFFAOYSA-N	278.355	4.048	0	40	CIAB	
CCc1cccc(NC(=S)N2CCc3ccccc32)c1	7351167	XGRVWCNGGOOYIY-UHFFFAOYSA-N	282.412	4.009	0	40	CIAB	
Cc1occc1C(=O)Nc1ccc(N2CCCCCC2)cc1	7986669	CGQHOWUGAPDWLH-UHFFFAOYSA-N	298.386	4.221	0	40	CIAB	
C[C@@H](Nc1ccc(F)cc1)c1nnc(-c2ccccc2)o1	9603041	NADMZLQVVWZEHJ-LLVKDONJSA-N	283.306	4.049	0	40	CIAB	
CC(C)(C)NC(=O)c1ccccc1CCc1ccccc1	13688203	CCTOIXGWLKSYMI-UHFFFAOYSA-N	281.399	4.000	0	40	CIAB	
Cc1ccc(SCC(=O)N[C@@H](C)c2ccc(C)cc2)cc1	20458436	QWOOKGQJJANYKD-HNNXBMFYSA-N	299.439	4.273	0	40	CIAB	
Cc1noc(C(C)C)c1C(=O)Nc1cccc(Cl)c1	20894144	AYPFOCOQPDXQOY-UHFFFAOYSA-N	278.739	4.012	0	40	CIAB	
CC1CCC(NC(=O)c2ccccc2C(F)(F)F)CC1	22528607	VYGUIETTWLYYFQ-UHFFFAOYSA-N	285.309	4.014	0	40	CIAB	
CSc1ccc([C@H](C)NC(=O)c2ccccc2F)cc1	31694742	SJKBCYRNRAACSR-NSHDSACASA-N	289.375	4.039	0	40	CIAB	
C[C@@H](CC(=O)c1ccc(N(C)C)cc1)CC(C)(C)C	36468675	LMJIZWOPOMFQNL-ZDUSSCGKSA-N	261.409	4.398	0	40	CIAB	
Cc1cc(CSC2=Nc3ccccc3CS2)on1	40011890	DRSWOBXXBRSSGR-UHFFFAOYSA-N	276.386	4.151	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccccc2Br)c(C)c1	40245911	KDNNMWHHZRQIIV-OAHLLOKOSA-N	291.188	4.148	0	40	CIAB	
COc1ccc2cc(C(=O)c3ccccc3C)ccc2c1	49955623	INTJOWZLPHOHAW-UHFFFAOYSA-N	276.335	4.388	0	40	CIAB	
Cc1cc([C@H](O)c2ccccc2)cnc1Oc1ccccc1	72222122	HFIMJWVVFIDDDY-GOSISDBHSA-N	291.350	4.264	0	40	CIAB	
C[C@H](N[C@H]1CC2(CCC2)Oc2ccccc21)c1cccnc1	95419427	ALHYKSMQCHIZQC-YOEHRIQHSA-N	294.398	4.179	0	40	CIAB	
CC(C)(C)SCCCC(=O)N1CCC[C@H]1c1ccco1	95436008	LYAAWLPXGBSHGP-ZDUSSCGKSA-N	295.448	4.255	0	40	CIAB	
CC(C)CCOc1cc(Br)cc(F)c1F	96543408	DOBURIAZRHDMED-UHFFFAOYSA-N	279.124	4.152	0	40	CIAB	
CC[C@H](N[C@H](C)c1sccc1C)c1c(C)nn(C)c1C	133743906	LXLKCCKKMQIWDC-OCCSQVGLSA-N	291.464	4.209	0	40	CIAB	
Cc1cccc([C@H](O)c2ccc3c4c(cccc24)CC3)c1	158884258	LQQODCXJIUOSPN-FQEVSTJZSA-N	274.363	4.329	0	40	CIAB	
CCC[C@H](C(=O)O)N1c2ccc(F)cc2C(C)=CC1(C)C	223215710	KPZGGJZESVTZCU-OAHLLOKOSA-N	291.366	4.081	0	40	CIAB	
CCOC(=O)c1cc(N)ccc1Nc1ccc(C(C)C)cc1	225467122	XGZPGBCWNYXSSS-UHFFFAOYSA-N	298.386	4.313	0	40	CIAB	
Cc1cc(C(=O)COc2ccccc2)cc(C)c1Cl	575242890	UNOWXQVMLYZOKI-UHFFFAOYSA-N	274.747	4.219	0	40	CIAB	
CC(C)c1c(-c2ccccc2)[nH]c2ccc(O)cc2c1=O	685938361	JNYWOUJXJYGFLW-UHFFFAOYSA-N	279.339	4.024	0	40	CIAB	
Fc1ccc(NCc2cccc(Br)c2)cc1	575399	JLXVTRVHVXXOKL-UHFFFAOYSA-N	280.140	4.200	0	40	CIAB	
FC(F)(F)c1cccc(-c2ccc(-c3csnn3)o2)c1	4166013	GQJYDGFCSQTZBT-UHFFFAOYSA-N	296.273	4.484	0	40	CIAB	
ON1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1	5885691	BNPOWAXLEKJHOE-KRWDZBQOSA-N	298.773	4.158	0	40	CIAB	
C[C@@H]1CCCN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)C1	6249985	AGOSYSYWCVKZEE-SAAWKEMMSA-N	285.431	4.256	0	40	CIAB	
COc1ccccc1Oc1ccc(-n2cccc2C=O)cc1	8701935	JODMFVOPKKIMHH-UHFFFAOYSA-N	293.322	4.091	0	40	CIAB	
Nc1cc(Cl)ccc1OC1CCCCCCC1	8730371	KPVTWUZEUFSILO-UHFFFAOYSA-N	253.773	4.414	0	40	CIAB	
Cc1n[nH]c(SCc2c(C)cc(C(C)(C)C)cc2C)n1	11657520	SASHXSOWCKPOGD-UHFFFAOYSA-N	289.448	4.320	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=O)N[C@@H](C)c1ccccc1	12897180	UYDGJGLBZGLOBN-GJZGRUSLSA-N	282.387	4.116	0	40	CIAB	
Cc1ccc(S[C@@H](C)C(=O)Nc2ccccc2F)cc1	19162464	HWBNYMRJYXTZIT-LBPRGKRZSA-N	289.375	4.253	0	40	CIAB	
CCCCNCCOc1ccc(C(C)(C)CC)cc1	19737888	LARVMHOIIUJJPH-UHFFFAOYSA-N	263.425	4.143	0	40	CIAB	
CCOc1cccc(NCCOc2ccc(CC)cc2)c1	19738384	VGFWWSNOJUSBLQ-UHFFFAOYSA-N	285.387	4.139	0	40	CIAB	
O=C1CCCN1c1cccc(NC2CCCCCCC2)c1	21062382	CWPAJIULILLXCA-UHFFFAOYSA-N	286.419	4.338	0	40	CIAB	
C[C@H](NC(=O)C1CCCC1)c1ccc(Cl)c(Cl)c1	23976336	AYBIIIHKRJZLFG-VIFPVBQESA-N	286.202	4.361	0	40	CIAB	
Cc1ccc(/C=C/C(=O)N[C@H](C)c2ccc(C)cc2)cc1	30851780	RLNLYVBDIWOKQP-QSOAKEGCSA-N	279.383	4.194	0	40	CIAB	
CC[C@@H](C)SCC(=O)c1ccc(Br)cc1	35182661	KIRXHDFQCAIKRB-SECBINFHSA-N	287.222	4.164	0	40	CIAB	
Cc1c(-c2ccccc2)[nH]c2c(CN)cc(Cl)cc12	36624804	MXHTYBSQQIKNLI-UHFFFAOYSA-N	270.763	4.255	0	40	CIAB	
Cc1c(C(=O)C(F)(F)F)cccc1-c1ccccc1	43505057	NQNKIEMXWRVNCA-UHFFFAOYSA-N	264.246	4.407	0	40	CIAB	
C=C(CCCCCCCCCCCC(=O)O)OO	60316115	AKEHXIZNAFVNBS-UHFFFAOYSA-N	258.358	4.365	0	40	CIAB	
CC(C)CN1CCCC[C@H]1c1cccnc1NC1CCC1	72213921	XLXXMYIELOVDLI-KRWDZBQOSA-N	287.451	4.229	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1ccnc2ccccc12	83305976	DMFQBZZMCVQORO-UHFFFAOYSA-N	267.715	4.119	0	40	CIAB	
CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)CC2	96171833	QGDCOLRDQUZKHO-UHFFFAOYSA-N	260.377	4.133	0	40	CIAB	
CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2c[nH]c3ccccc23)C1	101438547	RNBNCLUSOOUPDD-YJYMSZOUSA-N	296.414	4.209	0	40	CIAB	
NC1=Cc2ccccc2CN1c1c(Cl)cccc1Cl	103257900	VDZTWWIFSOYBTB-UHFFFAOYSA-N	291.181	4.271	0	40	CIAB	
Clc1cc(Cl)c2onc(Cl)c2c1Cl	157057387	HPRDUCSOTLJGKW-UHFFFAOYSA-N	256.903	4.441	0	40	CIAB	
C/C(CCO[C@H]1CCCCO1)=C(\C)[Si](C)(C)C	195426695	SIOSZXOSJSIFQC-DINCDJDBSA-N	256.462	4.134	0	40	CIAB	
O=C(CCC(=O)c1ccccc1Cl)c1cccs1	196035623	OPRDCTDWOGETMJ-UHFFFAOYSA-N	278.760	4.247	0	40	CIAB	
CCc1ccc(NC(=O)c2ccccc2OC(C)C)cc1	219730999	ATVKZAXOSRXMKX-UHFFFAOYSA-N	283.371	4.289	0	40	CIAB	
c1csc([C@H]2CCCN(Cc3ccc4[nH]ccc4c3)C2)n1	2037845736	IVYCWINHDIJCSY-HNNXBMFYSA-N	297.427	4.004	0	40	CIAB	
Cc1ccc(-c2csc(-c3cccnc3)n2)cc1	136445	UPQKHPOKYABLRP-UHFFFAOYSA-N	252.342	4.181	0	40	CIAB	
CCOc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1	288448	DWHBVIMLGVHETH-UHFFFAOYSA-N	289.762	4.299	0	40	CIAB	
CC(C)(C)CC(=O)Nc1ccc(Cl)cc1Cl	456571	HSEOEJHIRIOVRA-UHFFFAOYSA-N	260.164	4.368	0	40	CIAB	
Clc1ccc(N2COc3ccc(Cl)cc3C2)cc1	543641	IPUSAIJCKVEAEN-UHFFFAOYSA-N	280.154	4.350	0	40	CIAB	
CCC(=O)N1c2ccccc2C[C@H]1c1c[nH]c2ccccc12	1709001	DHTGQFRWOLJLEG-SFHVURJKSA-N	290.366	4.208	0	40	CIAB	
Clc1ccc(-n2nnc3cc(Cl)ccc32)c(Cl)c1	1764384	RYBCEXLVLNBSQJ-UHFFFAOYSA-N	298.560	4.381	0	40	CIAB	
Cc1cc(C)cc(CCC(=O)c2ccccc2F)c1	2517710	FVBNTGNICIEMQO-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1	3175708	TTYVYRHNIVBWCB-VNQPRFMTSA-N	260.377	4.304	0	40	CIAB	biogenic,in-vitro
CCOc1ccc2oc(C(=O)NC(C)(C)CC)c(C)c2c1	3356907	OPLYMDLQEOMCAS-UHFFFAOYSA-N	289.375	4.058	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(OC(C)C)cc2)cc1	5814240	KDHPTMCLZYRTCC-UHFFFAOYSA-N	269.344	4.035	0	40	CIAB	
c1ccc(NN2C(c3ccccc3)=N[C@@H]3CCCC[C@H]32)cc1	6222886	UXVLZFXHDHJVJW-QZTJIDSGSA-N	291.398	4.087	0	40	CIAB	
O=C(O)c1cc(/C=C/c2ccsc2)nc2ccccc12	7141279	RSCARXDOJHQZQE-AATRIKPKSA-N	281.336	4.165	0	40	CIAB	
Cc1cccc(/C=C/C(=O)N2CCC[C@@H]2c2ccccc2)c1	9957021	OYINNZDTKPPDPA-JXOMPUQVSA-N	291.394	4.372	0	40	CIAB	
Cc1ccoc1C(=O)Nc1ccc(SC(F)F)cc1	10030473	GLMSIAXVVYHCAJ-UHFFFAOYSA-N	283.299	4.155	0	40	CIAB	
Cc1ccc(C)c([C@H](C)NC(=O)C2CCCCC2)c1	13329602	UZRMNBLWDYKGBF-AWEZNQCLSA-N	259.393	4.061	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)c1	13710194	WVRZLALOROQLGK-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
CC(C)(C)c1ccc(Oc2ccc(N)cc2F)cc1	14630713	MRZJKJYVUWUMOH-UHFFFAOYSA-N	259.324	4.498	0	40	CIAB	
C[C@H]1CCCC[C@H]1NC(=O)Cc1ccc2ccccc2c1	18227746	PSZWXXGBUJOLMB-KBXCAEBGSA-N	281.399	4.077	0	40	CIAB	
CCOc1cc(CNc2cccc(C)c2C)ccc1OC	19233398	DVQIOQPDGFMATG-UHFFFAOYSA-N	285.387	4.323	0	40	CIAB	
CC(C)c1ccc(-c2cc(=O)c3cc(N)ccc3o2)cc1	23808634	OWWOBWAJBLNJHG-UHFFFAOYSA-N	279.339	4.166	0	40	CIAB	biogenic
O=C(c1cc2ccccc2[nH]1)N(Cc1cccs1)C1CC1	30302818	RPQIAUQMVMKGKW-UHFFFAOYSA-N	296.395	4.034	0	40	CIAB	
O=C(c1cccc(Br)c1)c1ccccc1Cl	34464682	DPUVTKIEEJVZOY-UHFFFAOYSA-N	295.563	4.334	0	40	CIAB	
Cc1ccc(C)c(C(=O)c2ccc(F)cc2Cl)c1	36939986	IPVMWEXKWIHKJX-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
Cc1cc(C(C)(C)C)ccc1OCC[C@@H]1CCCCN1	36970063	JHGMWLFTSRSMTD-INIZCTEOSA-N	275.436	4.204	0	40	CIAB	
Cc1cc(-c2nc3ccc(C)c(C)c3o2)ccc1N	40541618	NKQZXRRVFPUBNA-UHFFFAOYSA-N	252.317	4.002	0	40	CIAB	
CC[C@H](C)c1ccc(OCC[C@@H]2CCCCN2)cc1	42773234	BGXGQXGRHZPQFV-HOCLYGCPSA-N	261.409	4.111	0	40	CIAB	
C[C@@H](NC(=O)C1CCCC1)c1ccc(C(C)(C)C)cc1	43748608	CXKOTLIBPVNJMA-CYBMUJFWSA-N	273.420	4.352	0	40	CIAB	
CCCCCC[C@@H](CNCCCC)NCCCC	43752075	CTQIFTUBWSRHFK-INIZCTEOSA-N	256.478	4.105	0	40	CIAB	
CC(C)c1nc2ccc(NC(=O)c3cccc(F)c3)cc2[nH]1	44921481	NFBVOGVQTGFDFD-UHFFFAOYSA-N	297.333	4.078	0	40	CIAB	
Cc1ccc(C)c(C(=O)c2cncc3ccccc23)c1	45028929	QCBVZCOCMPUHGW-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
CCSc1ccccc1NC(=O)Cc1ccccc1F	48803812	AJAQXHAFYZXXCX-UHFFFAOYSA-N	289.375	4.119	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)/C=C/c2ccc(F)cc2)cc1C	59351156	SUZPIUAUTYQTFT-USYSOWRXSA-N	297.373	4.333	0	40	CIAB	
Cc1cc(C)n(-c2cc(Cl)c(Cl)cc2Cl)n1	70461244	ANPLYLDQPZBPMY-UHFFFAOYSA-N	275.566	4.449	0	40	CIAB	
CC[C@@H]1CCCCN1C(=O)[C@@H]1C[C@@]12CCCc1ccccc12	72304040	GPEOZTKYJANUCZ-IMFGXOCKSA-N	297.442	4.072	0	40	CIAB	
FC(F)(F)Oc1ccc(Cl)c(C(F)(F)F)c1	95215777	VHZHSZHEUWGCCT-UHFFFAOYSA-N	264.552	4.257	0	40	CIAB	
CCOc1ccc(C(=O)c2cc(F)cc(Cl)c2)cc1	95916218	XGRPBJLAYXJNMV-UHFFFAOYSA-N	278.710	4.109	0	40	CIAB	
CCOc1ccc(C(=O)c2ccc(Cl)cc2C)cc1	95916465	QZJSLXIEVRBXNE-UHFFFAOYSA-N	274.747	4.278	0	40	CIAB	
CSc1ccc(Br)c(C(F)(F)F)c1	199715822	PKANYCAJYPJIMS-UHFFFAOYSA-N	271.101	4.190	0	40	CIAB	
CC[C@H](C(=O)O)N1c2cc(C)c(C)cc2[C@H](C)CC1(C)C	260613177	DJMCBHDNQVGZOV-UKRRQHHQSA-N	289.419	4.259	0	40	CIAB	
Cc1cc(C)c2[nH]c(-c3ccccc3)c(C(=O)O)c2c1	408831417	QMEMYCIOMDVDSO-UHFFFAOYSA-N	265.312	4.150	0	40	CIAB	
O[C@H](c1ccc(Oc2ccccc2)c(F)c1)C(F)(F)F	1857793191	DJUXNHXLECAJBF-CYBMUJFWSA-N	286.224	4.214	0	40	CIAB	
Cc1ccc(C(=O)Oc2ccc3ccccc3c2)cc1	362158	YFQGMYOMLGSYSX-UHFFFAOYSA-N	262.308	4.367	0	40	CIAB	
CCOc1ccc(CNc2ccc(CC)cc2)cc1	498755	CGPRQLGBWSTHDR-UHFFFAOYSA-N	255.361	4.260	0	40	CIAB	
O=C1CCC(c2ccc(OCc3ccccc3)cc2)CC1	2506526	GMIWLFZQXCZILR-UHFFFAOYSA-N	280.367	4.492	0	40	CIAB	
O=C(OCc1cccc2ccccc12)c1cc(Cl)ccn1	3416915	VHCXIHFBTDNKFS-UHFFFAOYSA-N	297.741	4.245	0	40	CIAB	
Cc1nc(Oc2ccccc2)c2oc3ccccc3c2n1	3646823	LXWIHHBZMXGYLK-UHFFFAOYSA-N	276.295	4.477	0	40	CIAB	
CCCCC[C@@H](C)NC(=O)[C@@H](C)Oc1cccc(Cl)c1	5464443	GIBCRBMOULWAPI-CHWSQXEVSA-N	297.826	4.192	0	40	CIAB	
Cc1ccc(C(=O)O[C@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1	5766920	XWJKMDPWNFMGDU-QILLFSRXSA-N	272.388	4.367	0	40	CIAB	
O=C(CNc1ccccc1)Nc1cccc(Cl)c1Cl	6616099	RGMCPTXQYVYVAQ-UHFFFAOYSA-N	295.169	4.044	0	40	CIAB	
CC[C@@H](O)c1nc2ccccc2n1[C@H](C)c1ccccc1	7424833	WOMOUXTZMHOJHJ-CXAGYDPISA-N	280.371	4.089	0	40	CIAB	
CC(C)Sc1ccccc1C(=O)N1CCCCCC1	8041359	MXOMHICQIAXPBP-UHFFFAOYSA-N	277.433	4.203	0	40	CIAB	
Cc1ccc(CC(=O)NC2CCCCCCC2)cc1C	10009827	IDQRZCRZSJDXHW-UHFFFAOYSA-N	273.420	4.075	0	40	CIAB	
O=C(Nc1ccccc1)c1ccc(SC(F)F)cc1	10365963	VHTGVUXXQINZMZ-UHFFFAOYSA-N	279.311	4.254	0	40	CIAB	
Cc1ccc2nc(NC(=S)Nc3ccccc3)sc2c1	16348729	QQRVBKUMIJGDPP-UHFFFAOYSA-N	299.424	4.414	0	40	CIAB	
COc1cccc2c1C1=C(C2)C2=CCCC(=O)[C@]2(C)CC1	16606240	UOXYJJXGPBWFAL-LJQANCHMSA-N	280.367	4.094	0	40	CIAB	
CCC(CC)N[C@H](C)c1ccc(Br)cc1	19883827	HGBSBUUHSZJEFJ-SNVBAGLBSA-N	270.214	4.288	0	40	CIAB	
Nc1ccccc1Nc1ccccc1C(F)(F)F	20584885	NPZMYKQMTYZNRG-UHFFFAOYSA-N	252.239	4.031	0	40	CIAB	
CC(C)(C)C[C@H](O)COC1CCC(C(C)(C)C)CC1	28629210	MEDLMDWKXLZFBR-SLTAFYQDSA-N	270.457	4.405	0	40	CIAB	
Cc1ccccc1Nc1nc(-c2cccc(N)c2)cs1	33501194	HSKPVMBBPJGHFF-UHFFFAOYSA-N	281.384	4.444	0	40	CIAB	
CCCCCN[C@@H](C)c1ccc(Br)s1	38001627	RKYAEMDOWBXEQZ-VIFPVBQESA-N	276.243	4.351	0	40	CIAB	
CCSc1ccc(NC(=O)c2cccc(C)c2C)cn1	49479692	WMKJYQGEGHZQSV-UHFFFAOYSA-N	286.400	4.063	0	40	CIAB	
Brc1ccccc1OCCC1CCC1	96511811	ZUYXGINEXQSTKH-UHFFFAOYSA-N	255.155	4.018	0	40	CIAB	
CCC(CC)COP(O)OCC(CC)CC	104361153	ZHRXESWHJGMKCX-UHFFFAOYSA-N	250.319	4.111	0	40	CIAB	
Fc1cccc(Oc2ccc(Br)cc2)c1	138168366	GBMKWBRPCIKOJT-UHFFFAOYSA-N	267.097	4.381	0	40	CIAB	
COc1cccc(OC)c1-c1ccc(Br)cc1	196336845	NXWPUEAMHLXATE-UHFFFAOYSA-N	293.160	4.133	0	40	CIAB	
Cc1ccc(C(=O)n2cc(C=O)c3ccccc32)c(Cl)c1	216955428	GZJOTDQDXSVVDW-UHFFFAOYSA-N	297.741	4.104	0	40	CIAB	
Cc1cc([C@@H](N[C@H](C)c2ccccn2)C2CC2)ccc1F	271464499	HTFGZOGLNNGATC-ACJLOTCBSA-N	284.378	4.331	0	40	CIAB	
Cc1ccccc1CNC(=S)c1cccc(Cl)c1	408572714	HUVBVJFSTYBVBI-UHFFFAOYSA-N	275.804	4.114	0	40	CIAB	
CC(C)C[C@@H](N)C1(c2ccc(Cl)c(F)c2)CCC1	1772715009	ZEXRAPFUZVPSAG-CQSZACIVSA-N	269.791	4.274	0	40	CIAB	
C[C@H]1CCCCN1C(=O)c1cc(Cl)ccc1Cl	279213	WXNNPGOGEJMMBM-VIFPVBQESA-N	272.175	4.008	0	40	CIAB	
Nc1ccc(OCc2c(Cl)cccc2Cl)cc1F	1395514	VKRZMIYDUFCLSR-UHFFFAOYSA-N	286.133	4.294	0	40	CIAB	
CO[C@@]1(C)c2ccccc2[C@@](C)(OC)c2ccc(C)cc21	1661372	VBECEVIVQHDFRJ-MOPGFXCFSA-N	282.383	4.128	0	40	CIAB	
CC1CCC(C2=CS[C@@H]3CCCC[C@@H]3N2)CC1	1735531	OBARVIAJBZZFED-NSOJWWLLSA-N	251.439	4.302	0	40	CIAB	
CSc1ncccc1C(=O)Nc1ccc(Cl)cc1C	3554007	HFCNIFFOOODOHN-UHFFFAOYSA-N	292.791	4.018	0	40	CIAB	
COc1ccc(-c2n[nH]c3c2CCCc2ccccc2-3)cc1	4962696	UEWHEQIMDDYRTR-UHFFFAOYSA-N	290.366	4.241	0	40	CIAB	
O=C(Nc1c[nH]c2ccccc12)NC1CCCCCC1	5299878	JYHJMBCURLGKGJ-UHFFFAOYSA-N	271.364	4.012	0	40	CIAB	
N=C(Nc1ccccc1)c1ccc2[nH]c3c(c2c1)CCCC3	6578392	GRUYKXWESZNKRL-UHFFFAOYSA-N	289.382	4.484	0	40	CIAB	
CCc1ccc(NC(=O)Cn2c(C)cc3ccccc32)cc1	6941136	LZSUEPHMHCEWHH-UHFFFAOYSA-N	292.382	4.151	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(F)cc1)c1ccc(C)cc1	7792428	DVLMABKTIZMYNM-INIZCTEOSA-N	271.335	4.015	0	40	CIAB	
Cc1cc(NC(=O)c2cccc3ccccc23)n(C(C)C)n1	11695182	QXFNYEQMPWRXFA-UHFFFAOYSA-N	293.370	4.178	0	40	CIAB	
Clc1cccc([C@@H]2SCc3nc4ccccc4n32)c1	12942591	FBYKUBSWTGLUOJ-HNNXBMFYSA-N	286.787	4.483	0	40	CIAB	
CCC(C)(C)NC(=S)Nc1ccc(C)c(Cl)c1	13823567	SRJMZERXXAIXEN-UHFFFAOYSA-N	270.829	4.123	0	40	CIAB	
OCc1cccc(-c2ccc(OCc3ccccc3)cc2)c1	16947308	QKIGPRWHOXYPMX-UHFFFAOYSA-N	290.362	4.425	0	40	CIAB	
CCCc1cc([C@H]2CCCCCN2Cc2cccnc2)no1	19525412	ULCKZDHUHFAMDS-GOSISDBHSA-N	299.418	4.139	0	40	CIAB	
C[C@H](CCc1ccccc1)NC(=O)N[C@H](C)c1ccccc1	24986906	ANGLPWLKGFBSDQ-HZPDHXFCSA-N	296.414	4.068	0	40	CIAB	
CCNc1nc(-c2ccc(CC)cc2)cc(C(F)(F)F)n1	36613926	HNDHHLMHGONWMA-UHFFFAOYSA-N	295.308	4.157	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1cnc2ccccc2c1	37761550	VOEKSMMJCMLXLX-UHFFFAOYSA-N	267.715	4.119	0	40	CIAB	
C[C@H](NC(=O)C1CCCC1)c1cccc(C(F)(F)F)c1	40160047	QGEBTOSJAGIOJY-JTQLQIEISA-N	285.309	4.073	0	40	CIAB	
CCCCCC(=O)CCCCCCC(=O)OCC	43214326	PWRNGRVXXNCWLE-UHFFFAOYSA-N	256.386	4.040	0	40	CIAB	
COc1cccc(C(=O)c2cccc3ccccc23)c1	54438557	PJJMZIDNKIRXFK-UHFFFAOYSA-N	262.308	4.079	0	40	CIAB	
N[C@@H]1C[C@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1	70452882	IRCAGZBVTLTZJK-MWLCHTKSSA-N	268.143	4.068	0	40	CIAB	
CCCCN1CCCC[C@H]1c1ccc(NCC(C)C)nc1	72213339	XQMUXCIGEIKUFY-KRWDZBQOSA-N	289.467	4.477	0	40	CIAB	
CCCCNc1ccc([C@H]2CCCCN2CCC)cn1	72213677	IFVRXLKGOFQHED-MRXNPFEDSA-N	275.440	4.231	0	40	CIAB	
CCCN1CC=C(c2nc3cc(Cl)c(C)cc3[nH]2)CC1	73636294	BQINJICYQKQWHE-UHFFFAOYSA-N	289.810	4.024	0	40	CIAB	
COc1ccc(O[C@@H](C)c2nc3cc(C)c(C)cc3[nH]2)cc1	76555497	MBKXPULXUNCBQD-ZDUSSCGKSA-N	296.370	4.328	0	40	CIAB	
Cn1c(-c2ccccn2)c(Br)c2ccccc21	95098048	XYROSCGWHNVBIJ-UHFFFAOYSA-N	287.160	4.003	0	40	CIAB	
C[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1	96319171	SUNWPXNSQDRRAU-LLVKDONJSA-N	293.288	4.448	0	40	CIAB	
CC(C)(C)C(=O)c1ccc(OCc2ccccc2)cc1	197106102	UXNHWHTXTODKPR-UHFFFAOYSA-N	268.356	4.494	0	40	CIAB	
CSc1cccc(NC(=O)Cc2cc(C)ccc2C)c1	216325974	JCCGYQGXMPCYOS-UHFFFAOYSA-N	285.412	4.207	0	40	CIAB	
Cc1ccc(C(=O)n2cc(C=O)c3ccccc32)cc1Cl	216955072	HQCJCIIOFQCVGT-UHFFFAOYSA-N	297.741	4.104	0	40	CIAB	
Cc1ccc(Cc2c(Cl)ncnc2C(F)(F)F)cc1	257197922	NLVMMFJESFYHRQ-UHFFFAOYSA-N	286.684	4.048	0	40	CIAB	
COc1ccc(C(=O)C2CCCCC2)cc1C(F)(F)F	575360331	GJEZXIHGLPAQLW-UHFFFAOYSA-N	286.293	4.477	0	40	CIAB	
CC(C)c1cc(N2CCCC[C@@H]2C)nc2c(O)cccc12	685938441	SDHDEUMJHJUQEF-ZDUSSCGKSA-N	284.403	4.443	0	40	CIAB	
O=c1sc2c(s1)S[C@@H]1c3ccccc3C[C@H]1S2	71415	DNKIADAZBCYZOP-RKDXNWHRSA-N	296.463	4.034	0	40	CIAB	
C[C@@H]1CCCCN1C(=O)c1cc(Cl)ccc1Cl	279215	WXNNPGOGEJMMBM-SECBINFHSA-N	272.175	4.008	0	40	CIAB	
O=C(N[C@H]1CCCc2ccccc21)c1cccc(Cl)c1	364788	GKFMLLREBZUWSA-INIZCTEOSA-N	285.774	4.147	0	40	CIAB	
CC1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1	477369	BAQDVOWMEXSZBG-UHFFFAOYSA-N	277.673	4.097	0	40	CIAB	
c1ccc2c(c1)CC1(CCCCC1)N=C2Nc1nccs1	524495	NWLJQQGNXABGBO-UHFFFAOYSA-N	297.427	4.261	0	40	CIAB	
CCN(CC)c1ccc(NC(=O)/C=C/c2ccco2)c(C)c1	568428	PAGXPJUDCWZGAR-PKNBQFBNSA-N	298.386	4.086	0	40	CIAB	
CCCCCCC(=S)N1CCN(c2ccccc2)CC1	1569372	LYFUAHYGAMTUSB-UHFFFAOYSA-N	290.476	4.106	0	40	CIAB	
CCC[C@H]1OCC(Cl)(Cl)[C@@H](c2ccccc2)O1	1602475	VVOZKLVUQSGCSJ-NWDGAFQWSA-N	275.175	4.075	0	40	CIAB	
CCCOC(=O)/C=C/c1ccc(OCCC(C)C)cc1	1695537	JWPRLVGNMNVNNY-JXMROGBWSA-N	276.376	4.078	0	40	CIAB	
c1ccc2c(C3OCC4(CCCC4)CO3)cccc2c1	1722311	GQOGPGLUHPHADH-UHFFFAOYSA-N	268.356	4.446	0	40	CIAB	
CC(C)(C)NC(=O)Oc1ccc(-c2ccccc2)cc1	1739893	RVQRFMPBKYXDGO-UHFFFAOYSA-N	269.344	4.241	0	40	CIAB	
Cc1ccc(SCC(=O)N[C@@H]2CCCC[C@@H]2C)c(C)c1	2621656	NQGDHPZXFNMYBB-DZGCQCFKSA-N	291.460	4.090	0	40	CIAB	
Cc1ccc(C)c(SCC(=O)Nc2ccccc2F)c1	3499311	KVHWBDLLPVUKBT-UHFFFAOYSA-N	289.375	4.173	0	40	CIAB	
Cc1ccc([C@@H]2NCCc3c2[nH]c2ccc(C)cc32)cc1	3736419	MKXIPSOZLXGOFM-SFHVURJKSA-N	276.383	4.020	0	40	CIAB	
COc1ccn(-c2ccc(C(F)(F)F)cc2)c1SC	5393980	MMIAYPSKXBQQLI-UHFFFAOYSA-N	287.306	4.227	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2)c(Cl)c1	5637347	IVAVWMXYTQMQGZ-GFCCVEGCSA-N	289.762	4.054	0	40	CIAB	
O=Cc1cc(Br)c(Sc2ccccc2)o1	5775141	CLLVKJIOTLDFFZ-UHFFFAOYSA-N	283.146	4.006	0	40	CIAB	
CC[C@H](C)NCc1cccc(OCc2ccccc2F)c1	5907936	VITXQMKLAQUXGZ-AWEZNQCLSA-N	287.378	4.293	0	40	CIAB	
Nc1ccc(Oc2ccc(F)cc2)c(C(F)(F)F)c1	8702511	BDNBTBQKKAYGFU-UHFFFAOYSA-N	271.213	4.219	0	40	CIAB	
Cc1ccc(/C=C/C(=O)NCCCc2cccc(C)c2)cc1	10110646	IDZFJZFYOGLWGS-OUKQBFOZSA-N	293.410	4.066	0	40	CIAB	
C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)Nc2ccc(F)cc2)o1	12917733	PFQJASWEWGLAOA-MANSABKXSA-N	285.318	4.194	0	40	CIAB	
CCc1ccccc1NC(=O)NC1CCCCCCC1	15952157	OXGMTZAOZSQGPQ-UHFFFAOYSA-N	274.408	4.483	0	40	CIAB	
Cc1ccc(-c2n[nH]c(Nc3ccc(Cl)cc3)n2)cc1C	20411694	HVDPAXVMEKBKPK-UHFFFAOYSA-N	298.777	4.486	0	40	CIAB	
Nc1ccc(Oc2ccccc2C(F)(F)F)c(F)c1	20474894	HIIIVABZLPUXHX-UHFFFAOYSA-N	271.213	4.219	0	40	CIAB	in-vitro
CCOc1ccccc1C(=O)Nc1cccc(Cl)c1F	21354159	QEJMMXGYPCTIPS-UHFFFAOYSA-N	293.725	4.130	0	40	CIAB	
Cn1ccnc1SCCC12CC3CC(CC(C3)C1)C2	34472888	BIAMMOYWWSDTAT-UHFFFAOYSA-N	276.449	4.119	0	40	CIAB	
CC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2	34537999	XAGMUXCROFSDAB-BXXOZEPKSA-N	254.373	4.114	0	40	CIAB	
CCCCCCNc1nc(C2CC2)cc(C(F)(F)F)n1	36613224	LKYSSCVTAVMUPF-UHFFFAOYSA-N	287.329	4.365	0	40	CIAB	
O[C@@H](c1ccccc1F)c1cccc2ccccc12	54438671	DGJQGGYYZSUBHY-QGZVFWFLSA-N	252.288	4.061	0	40	CIAB	
CCc1ccc2nc(-c3cccc(N)c3C)sc2c1	62719987	OMQSKEZVHVLCIH-UHFFFAOYSA-N	268.385	4.416	0	40	CIAB	
Cc1c(Cl)cccc1C(=O)c1cc(F)cc(F)c1	95916366	RGCHRYIWAOBVLG-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CCc1ccc([C@@H]2COc3cc(C)ccc3N2)cc1	96531346	ZNRJAJBILDIMMM-INIZCTEOSA-N	253.345	4.103	0	40	CIAB	
O=C(CSc1ccc(Cl)cc1)NCC1=CCCCC1	223388967	JCHAETBKTQBLDP-UHFFFAOYSA-N	295.835	4.049	0	40	CIAB	
O=C(O)c1ccccc1-c1ccc(CNC2CCCCC2)o1	257299931	RSFVBFOHEVHECX-UHFFFAOYSA-N	299.370	4.067	0	40	CIAB	
CC(C)c1c(-c2ccccc2)[nH]c2cccc(O)c2c1=O	685938739	VHFRUHXZVOLDIQ-UHFFFAOYSA-N	279.339	4.024	0	40	CIAB	
Cc1c(-c2cccc(Cl)c2)c(=O)oc2cc(O)ccc12	58105	JQPWYZMMVLNRCH-UHFFFAOYSA-N	286.714	4.127	0	40	CIAB	biogenic,in-vitro
CC(C)Oc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1	341332	ZVZKCUHPIDGQHA-UHFFFAOYSA-N	289.762	4.380	0	40	CIAB	
Cc1c2c(cc3c1OC(C)(C)CC3)CCC(C)(C)O2	386240	DCEWRBICSAEGGP-UHFFFAOYSA-N	260.377	4.202	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1Cl	483578	SVXHABNALULPML-LSDHHAIUSA-N	285.774	4.391	0	40	CIAB	
CCCNC(=O)c1cc(-c2cccs2)nc2ccccc12	2737798	HWWGUAZGJPZPJM-UHFFFAOYSA-N	296.395	4.103	0	40	CIAB	
Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)c1	3515446	ZVWKZJNUFAACJS-LBPRGKRZSA-N	289.762	4.054	0	40	CIAB	
CC[C@@H](C)N1C(=O)S/C(=C/c2cccc(Cl)c2)C1=O	4648612	LEAKGKQTXFILOT-YXYQAXARSA-N	295.791	4.175	0	40	CIAB	
CC(C)CNCc1ccc(-c2ccc(F)c(Cl)c2)o1	6883620	PEAXGRJVTLSOAT-UHFFFAOYSA-N	281.758	4.485	0	40	CIAB	
CCNCc1ccc(-c2ccc(Cl)cc2Cl)o1	7538999	NITCGEPSWYIOEA-UHFFFAOYSA-N	270.159	4.363	0	40	CIAB	
CCOc1ccc2ccccc2c1CN[C@H](C)CC	8325864	JAWVSTMHJKUHKK-CYBMUJFWSA-N	257.377	4.127	0	40	CIAB	
Cc1cc(-c2ccccc2)nc2oc3c(=S)[nH]cnc3c12	8382941	CWHSYSSDRUXETD-UHFFFAOYSA-N	293.351	4.409	0	40	CIAB	
C[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1cccs1	9949801	HOBREZLSWILXBM-LBPRGKRZSA-N	298.411	4.039	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)Nc2ccc(C)c(F)c2)cc1	13320182	JPDVIGLFHSMJLS-CYBMUJFWSA-N	286.350	4.325	0	40	CIAB	
Cc1cccc(NC(=S)Nc2cc(C)ccc2F)c1	13840239	XTHGQCUBPSQDSR-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
CCCOc1ccccc1NC(=O)c1ccccc1Cl	15998361	BCMIHFGITAKSOT-UHFFFAOYSA-N	289.762	4.381	0	40	CIAB	
CCC[C@@H](NC(=O)Nc1ccccc1OC)c1ccccc1	18181334	PSCIMKBJBVMDDR-OAHLLOKOSA-N	298.386	4.358	0	40	CIAB	
Cc1ccc([C@H](N)c2ccc(C(F)(F)F)cc2)cc1	19806995	LPUYXQTZGHIZCF-AWEZNQCLSA-N	265.278	4.062	0	40	CIAB	
O=C(c1ccccc1)c1cccc(Cl)c1Cl	20230952	RLUFBDIRFJGKLY-UHFFFAOYSA-N	251.112	4.224	0	40	CIAB	
FC(F)(F)c1nc2cc(-c3ccccc3)ccc2[nH]1	31553992	JYIRUKAOLZSQJQ-UHFFFAOYSA-N	262.234	4.249	0	40	CIAB	
CCC[C@@H](C)NC(=O)Nc1ccc(Br)cc1C	40023780	OVDNKQSXMKDQSH-SNVBAGLBSA-N	299.212	4.068	0	40	CIAB	
CCc1cccc(NC(=O)N[C@H](C)c2ccc(C)o2)c1	40098835	ONEBMBJXKMJBGC-GFCCVEGCSA-N	272.348	4.033	0	40	CIAB	
c1ccc2c(N3CCC[C@@H]3c3ccsc3)ncnc2c1	48231654	LGQGZCPLLMOGHB-OAHLLOKOSA-N	281.384	4.033	0	40	CIAB	
Cc1cc(C)cc(N(C)Cc2nc3ccccc3o2)c1	48610961	HRPUKLPNVHDJRJ-UHFFFAOYSA-N	266.344	4.081	0	40	CIAB	
CC[C@@H](C)Nc1ccc([C@H]2CCCCN2C(C)C)cn1	72213541	VYSSJYMMUBITHO-GDBMZVCRSA-N	275.440	4.227	0	40	CIAB	
CCN1CCC[C@@H]1c1ccc(Sc2ccccc2)nc1	72217592	SMGPIPIDCBEKMP-MRXNPFEDSA-N	284.428	4.390	0	40	CIAB	
Cc1cc([C@@H]2CCCCN2Cc2ccccc2)cnc1S	72218286	VXJPPCHELVJYCR-KRWDZBQOSA-N	298.455	4.406	0	40	CIAB	
Cc1cc(SC(C)(C)C)ncc1[C@H](O)c1ccccc1	72223866	OPNDOLRIGBLPSI-MRXNPFEDSA-N	287.428	4.362	0	40	CIAB	
O=C(c1ccccc1)c1ccc(Sc2ccccc2)nc1	72225195	XFLBRBZNTHWIRX-UHFFFAOYSA-N	291.375	4.464	0	40	CIAB	
C[C@@H](CCc1ccccc1)CC(=O)N1CCCCCCC1	84637519	LTGCQQKPWWRVLH-KRWDZBQOSA-N	287.447	4.438	0	40	CIAB	
Cc1cc(C)c(C(=O)CCc2ccccc2)cc1C	86494035	JEVXLCZXRXHXNO-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Cc1ccc(CO)c(OCc2ccc(F)cc2Cl)c1C	95095210	SEERVKVJGYGYQM-UHFFFAOYSA-N	294.753	4.167	0	40	CIAB	
O=C(O)c1oc2ccc(Cl)cc2c1OC1CCCC1	96510833	NGJGXBAPDFPUDC-UHFFFAOYSA-N	280.707	4.106	0	40	CIAB	
C[C@@H](c1cc2ccccc2o1)N(C)Cc1cscn1	97866371	GOKGMOOAIBDBFN-NSHDSACASA-N	272.373	4.082	0	40	CIAB	
Cc1ccc2c(c1)C=C[C@H](C)N2C(=O)c1ccc(F)cc1	107889392	ZDTHWTJAEDXQEB-ZDUSSCGKSA-N	281.330	4.196	0	40	CIAB	
Cc1cc(OC2CCCCC2)ccc1Br	144497475	SKVUWLNHZIQDTR-UHFFFAOYSA-N	269.182	4.469	0	40	CIAB	
CCCCN1c2c(OC)cc(C=O)cc2C(C)=CC1(C)C	223182391	YIWIJOSEDFOHCR-UHFFFAOYSA-N	287.403	4.310	0	40	CIAB	
Cc1ccc(Cl)cc1-n1cccc1CNCC(C)C	223686926	ZAOJENXODMXQHT-UHFFFAOYSA-N	276.811	4.185	0	40	CIAB	
CCCOc1ccc2c(c1)c(CNC)c(C)n2C(C)C	223759917	BTKNJBRDZXACNC-UHFFFAOYSA-N	274.408	4.039	0	40	CIAB	
CC(C)CCNC(=O)CCc1ccc(Cl)c(Cl)c1	225328393	ALSSKYLWYVSAML-UHFFFAOYSA-N	288.218	4.088	0	40	CIAB	
CC[C@H](C)Oc1ccc(Br)c2cccnc12	225389957	VGFOKACPKVSYMQ-VIFPVBQESA-N	280.165	4.175	0	40	CIAB	
Cc1c(Br)c(-c2ccc(F)cc2)nn1C(C)C	253591759	QAWGRKSUUHDRRA-UHFFFAOYSA-N	297.171	4.341	0	40	CIAB	
O=C(Oc1ccc(OCc2ccccc2)cc1)c1ccco1	51192	AMPIGCONLCVPLS-UHFFFAOYSA-N	294.306	4.078	0	40	CIAB	
CN(C)CCCN1Cc2ccccc2Sc2ccccc21	347211	JZKFQUAHRQAFFT-UHFFFAOYSA-N	298.455	4.110	0	40	CIAB	
Fc1ccc(NCc2ccccc2F)cc1Cl	360519	SMJDEMQXUJTDDK-UHFFFAOYSA-N	253.679	4.230	0	40	CIAB	
Cc1cc(C)cc(OCC(=O)Nc2c(C)cc(C)cc2C)c1	574401	YCAJTNNOFWAEHB-UHFFFAOYSA-N	297.398	4.246	0	40	CIAB	
CC[C@]1(C)CO[C@H](Cn2c3ccccc3c3ccccc32)O1	2319059	CZJQTRDOBJAPOP-RBUKOAKNSA-N	295.382	4.336	0	40	CIAB	
Fc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1	4037215	DMMQHQTWNBAIGS-UHFFFAOYSA-N	299.374	4.453	0	40	CIAB	
O=C(NCCCc1ccccc1)Nc1ccc(Cl)cc1	6338987	JQFAJFYCASFJCC-UHFFFAOYSA-N	288.778	4.094	0	40	CIAB	
O=C(c1cc2ccccc2o1)N1CCSc2ccccc21	9219053	PAUMNOQABYKKFY-UHFFFAOYSA-N	295.363	4.185	0	40	CIAB	
C[C@@H]1Cc2cc(CNc3ccccc3Cl)ccc2O1	10299579	PKEIVGTVEWVDCM-LLVKDONJSA-N	273.763	4.276	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2ccc(C(C)C)cc2)cn1	13019241	LWIONEBQGDWXHH-CQSZACIVSA-N	282.387	4.004	0	40	CIAB	
CC(=O)c1sc(Nc2ccc(F)cc2Cl)nc1C	22637650	BEQMXTYWIUTXJY-UHFFFAOYSA-N	284.743	4.190	0	40	CIAB	
Cc1ccccc1CC(=O)Nc1cccc2c1CCCC2	23109792	VAWGBMBHGAUSAC-UHFFFAOYSA-N	279.383	4.055	0	40	CIAB	
O=C(/C=C\c1ccccc1)Oc1ccc2ccccc2c1	33301683	YVJIMMJEXFMGRK-RAXLEYEMSA-N	274.319	4.459	0	40	CIAB	
CCCCc1ccc(C(=O)c2cccc(OC)c2)cc1	36940949	IMTUTWIYCZDFLN-UHFFFAOYSA-N	268.356	4.269	0	40	CIAB	
CCCCC(=O)N[C@H]1CCSc2ccc(Cl)cc21	37123918	LUHZKMLOJWYEPF-LBPRGKRZSA-N	283.824	4.183	0	40	CIAB	
CC(C)c1nc2cc(NC(=O)/C=C/c3ccco3)ccc2o1	40081668	QLGQUCOJMSICCZ-SOFGYWHQSA-N	296.326	4.196	0	40	CIAB	
CCCCCN(C(=O)Cc1cccc2cccnc12)C(C)C	58917514	FDMJKSVVMQDYCE-UHFFFAOYSA-N	298.430	4.205	0	40	CIAB	
CCOC(=O)[C@H]1C[C@@H]1c1ccc(-c2ccccc2)cc1	96179482	NEDCGJPIPIYLPR-SJORKVTESA-N	266.340	4.020	0	40	CIAB	
O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1C[C@@H]2CC[C@@H]1C2	102196689	XKHFLVTZNPUADI-MRVWCRGKSA-N	298.411	4.185	0	40	CIAB	
CC[C@H](N[C@@H](CSC)c1ccccc1)c1ccncc1	163785376	PBKYDXLYCDLPBX-IRXDYDNUSA-N	286.444	4.227	0	40	CIAB	
Cc1ccc(CC(=O)N[C@@H]2CCCc3ccccc32)c(C)c1	222909370	NMLKJXDKMPYKQJ-LJQANCHMSA-N	293.410	4.040	0	40	CIAB	
CC(C)c1csc2nc([C@H]3CCC(F)(F)C3)[nH]c(=O)c12	225671632	HBKGANUFOQMKLQ-QMMMGPOBSA-N	298.358	4.011	0	40	CIAB	
CC(C)C1(NC(=S)Nc2c(F)cccc2F)CCCC1	225860311	AMBBCWSLYMBUSE-UHFFFAOYSA-N	298.402	4.220	0	40	CIAB	
CCCCN1CC=C(c2nc3cc(C)cc(C)c3o2)CC1	226250902	AQKWGINTRVVVRF-UHFFFAOYSA-N	284.403	4.334	0	40	CIAB	
O[C@H](c1ccccc1)c1c(Cl)cc(Cl)nc1Cl	675082981	SZKSSCNYPWFRSP-LLVKDONJSA-N	288.561	4.124	0	40	CIAB	
O=C1C[C@H](c2ccc(F)cc2)Oc2c(Cl)cccc21	57880	RCFUXFVOANBNCN-CQSZACIVSA-N	276.694	4.186	0	40	CIAB	biogenic
Nc1cccnc1Sc1cc(Cl)cc(Cl)c1	480508	GEIFGEWMNSQMIH-UHFFFAOYSA-N	271.172	4.122	0	40	CIAB	
Fc1cccc(-n2cc(-c3cccc(Cl)c3)cn2)c1	1391949	CAWMKJHLNUYNNG-UHFFFAOYSA-N	272.710	4.332	0	40	CIAB	
Cc1cccc(CSc2nncc3ccccc23)c1	2699484	GDKLSMKNRBCQSV-UHFFFAOYSA-N	266.369	4.231	0	40	CIAB	
CC(C)(C)C(=O)CSc1ccc(Br)cc1	3515784	RCTMFPFMPPDGEY-UHFFFAOYSA-N	287.222	4.156	0	40	CIAB	
C[C@H]1CC2=C(C[C@@H]1CNCCCN(C)C)C(C)(C)CCC2	3684546	YKGNLEQTTOPKRJ-DOTOQJQBSA-N	292.511	4.081	0	40	CIAB	biogenic
c1ccc2c3c([nH]c2c1)[C@@H]1C[C@H]2CCCC[C@@H]2CN1CC3	5082441	JUPDIHMJFPDGMY-LBTNJELSSA-N	280.415	4.277	0	40	CIAB	biogenic
O=[S@@](Nc1ccccc1)c1ccc(Cl)c(Cl)c1	5536771	ODBDGBFYDLCYTA-KRWDZBQOSA-N	286.183	4.128	0	40	CIAB	
CC(=O)[C@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C	6761615	HREDZMAPXFYEQW-UHZRXMQZSA-N	298.426	4.454	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc(C)c2C)cc1F	7941971	WWFRSGNVTCMESI-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1F	7945852	QUCJXGZNXKPQTO-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
C[C@@H]1C[C@@H]1C(=O)Nc1ccccc1Oc1ccccc1	8328802	NVGYDXXGTQQFAY-OCCSQVGLSA-N	267.328	4.073	0	40	CIAB	
COc1cccc(C=O)c1Nc1cccc(Cl)c1C	8732596	XDLIHURVFYIXRC-UHFFFAOYSA-N	275.735	4.213	0	40	CIAB	
O=C(Nc1cnc2ccccc2c1)c1ccc2ccccc2n1	12749078	BLZKNWPIFKZGOH-UHFFFAOYSA-N	299.333	4.035	0	40	CIAB	
CC(C)c1cc(C(=O)Nc2ccc(Cl)cn2)cs1	13746868	UCPYSZAAODFJHW-UHFFFAOYSA-N	280.780	4.172	0	40	CIAB	
FC(F)(F)Oc1ccc(Cl)cc1C(F)(F)F	15443434	MZTIURILQOMBNN-UHFFFAOYSA-N	264.552	4.257	0	40	CIAB	
OCc1cc(Cl)ccc1OCc1ccc(Cl)cc1	17008910	XVPNNZDXQNNGKT-UHFFFAOYSA-N	283.154	4.065	0	40	CIAB	
Fc1ccc([C@@H]2OCc3cc(Br)ccc32)cc1	21986073	JMRFFXXIKAWNQQ-AWEZNQCLSA-N	293.135	4.208	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2sccc2C2CC2)s1	49377476	SSYKOQVAGGEOOJ-SNVBAGLBSA-N	291.441	4.486	0	40	CIAB	
Cc1ccc(Oc2ccc(NC(=O)C3CCC3)cn2)cc1C	84180778	QYEFWFBXOCWOQL-UHFFFAOYSA-N	296.370	4.229	0	40	CIAB	
COc1cc(C(=O)C2CCCCC2)ccc1Cl	94007497	LYJQETZPYLGBII-UHFFFAOYSA-N	252.741	4.112	0	40	CIAB	
Fc1cccc(OC(Cl)(Cl)Cl)c1Cl	95215478	KFSGEPGXYJRNNC-UHFFFAOYSA-N	263.910	4.186	0	40	CIAB	
CCOc1ccccc1NC(=O)[C@@H]1[C@H]2C=CCCCC[C@@H]12	103704507	ZRVMNDIIRNBUOD-JJRVBVJISA-N	285.387	4.016	0	40	CIAB	
Cc1ccc(NC(=S)Nc2c(F)cccc2F)cc1	225453791	BRMUBHIYSADGGW-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
Cc1cc(C)c(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1C	225646561	OMKQIHLIUXLCSE-AWEZNQCLSA-N	285.362	4.242	0	40	CIAB	
COc1ccccc1CN(C)[C@@H](C)Cc1ccc(C)cc1	601032724	OPOYXGQXRAORRI-INIZCTEOSA-N	283.415	4.067	0	40	CIAB	in-vitro
Cc1ccc(SCC(=O)c2ccc(F)cc2)cc1	67158	CLGATGZYGYCTNH-UHFFFAOYSA-N	260.333	4.109	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)c1cccs1	145129	LHWKGTYIUGLNRX-UHFFFAOYSA-N	259.374	4.125	0	40	CIAB	
c1ccc(CCCOCCCc2ccccc2)cc1	1596183	CUVMKDPTHKMHBE-UHFFFAOYSA-N	254.373	4.269	0	40	CIAB	
Cc1cc(N)c(C)c2c1[nH]c1ccc(Br)cc12	1610916	DWQPWOASYIXCFP-UHFFFAOYSA-N	289.176	4.283	0	40	CIAB	
Cc1cc(-c2ccccc2)n(C(=O)c2ccc(Cl)cc2)n1	2571102	NRIRCRMTRGWHSA-UHFFFAOYSA-N	296.757	4.200	0	40	CIAB	
Cc1ccc(C)c(Nc2ncnc3sccc23)c1	3284171	UWCHMOHMHAJJDF-UHFFFAOYSA-N	255.346	4.052	0	40	CIAB	
COc1ccc(CC(=O)Nc2c(C)cccc2C(C)C)cc1	3592081	BOFSIWARUAWLGR-UHFFFAOYSA-N	297.398	4.308	0	40	CIAB	
C[C@@]1(c2cccc3ccccc23)OC(=O)c2cccc(F)c21	6442224	KVHNVLVEIQOBMT-IBGZPJMESA-N	292.309	4.413	0	40	CIAB	
CCc1ccccc1NC(=O)c1ccc2c(c1)CCCC2	8061458	MBOBVQYYHISFET-UHFFFAOYSA-N	279.383	4.380	0	40	CIAB	
O=C(Nc1cccc(Oc2ccccc2)c1)c1ccco1	9835682	KQSFMJPWCUHRFV-UHFFFAOYSA-N	279.295	4.324	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2cccc(Cl)c2)cc1	10362988	TVOGFSZZWPTBCU-UHFFFAOYSA-N	273.763	4.220	0	40	CIAB	
O=Cc1ccc(-c2ccc(Cl)cc2Br)o1	20160475	YOCRVAKMOPIUDE-UHFFFAOYSA-N	285.524	4.175	0	40	CIAB	
Cc1ccc(CC(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1	20502345	AOWBBDXTNGUSDK-MRXNPFEDSA-N	281.399	4.032	0	40	CIAB	
CCc1ccccc1O[C@@H](C)C(=O)Nc1cccc(C)c1C	30753111	IQHRZTZSXOEAEV-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
COCc1nc(Cl)c2c(-c3ccccc3)csc2n1	37757021	LGEYDTOXPHBQJZ-UHFFFAOYSA-N	290.775	4.158	0	40	CIAB	in-vitro
Nc1ccccc1-c1csc(-c2ccccc2)n1	38478303	FSUNMAKDBOKTDK-UHFFFAOYSA-N	252.342	4.059	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@@H](C)c2ccc(C)cc2)cc1	38753676	XQDRSQMUNPGRPM-INIZCTEOSA-N	281.399	4.113	0	40	CIAB	
CC(C)(C)C[C@@H](NC(=O)C1CCC1)c1ccc(F)cc1	48324227	IJSIPESTLFQPRA-OAHLLOKOSA-N	277.383	4.219	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)Nc1cc(F)ccc1F	51354439	LSCQDWRBUIZESV-UHFFFAOYSA-N	280.249	4.056	0	40	CIAB	
CC(=O)c1ccc2oc(C(=O)c3ccc(C)cc3)c(C)c2c1	68734569	NZPRJYKJWUNPCI-UHFFFAOYSA-N	292.334	4.483	0	40	CIAB	
CCCNc1ncccc1[C@@H]1CCCN1Cc1ccccc1	72213123	LXDPTKIROXUCKE-SFHVURJKSA-N	295.430	4.241	0	40	CIAB	
c1cnc(SC2CCCCC2)c([C@@H]2CCCCN2)c1	72217313	OWPPSJDQSKDEHA-HNNXBMFYSA-N	276.449	4.321	0	40	CIAB	
N[C@@H](c1ccccc1)c1ccc(Sc2ccccc2)nc1	72225206	OXUUXMGYZLZKPZ-SFHVURJKSA-N	292.407	4.281	0	40	CIAB	
CCN1CC=C(c2nc3cc(C(C)C)ccc3o2)CC1	73635995	WJFIKGZELPJUNO-UHFFFAOYSA-N	270.376	4.060	0	40	CIAB	
CC(C)(C)c1csc(-c2ccnc(Cl)c2)n1	89263523	MOIWMPMZYLZDFZ-UHFFFAOYSA-N	252.770	4.156	0	40	CIAB	
Cc1ccc(C(=O)O[C@H]2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1	104271589	XWJKMDPWNFMGDU-UWWQBHOKSA-N	272.388	4.367	0	40	CIAB	
CC(C)c1csc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)n1	105553802	WPQHBVDPMWWRGC-SRVKXCTJSA-N	278.421	4.031	0	40	CIAB	
Cc1cccc(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c1	223401403	OGYKEYZUWHSGIR-INIZCTEOSA-N	281.399	4.411	0	40	CIAB	
Cc1cccc(C[C@@H](Oc2ccccc2C(C)C)C(=O)O)c1	225018070	LHTMURLTNUELLS-GOSISDBHSA-N	298.382	4.193	0	40	CIAB	
COCc1cccc(NC(=O)CCc2ccc(C)c(C)c2)c1	225186918	YCRWPJWOCPISDJ-UHFFFAOYSA-N	297.398	4.021	0	40	CIAB	
COc1ccc([C@H](CC(C)C)NC(=O)C2CCCC2)cc1	225695099	WWBPNRGVQFTKHG-KRWDZBQOSA-N	289.419	4.089	0	40	CIAB	
COc1cccc(-c2nc3cc(-n4cccc4)ccc3o2)c1	226246872	AIGXESXAFPYXDQ-UHFFFAOYSA-N	290.322	4.294	0	40	CIAB	
CCc1nc2c(o1)C[C@H](c1c(C)cc(C)cc1C)CC2=O	230469017	HOBOFKHMVFDENO-CYBMUJFWSA-N	283.371	4.075	0	40	CIAB	
CCCc1sc(=N)n(CC)c1-c1ccc(Cl)cc1	408575243	IBVOTNNNJNBMCY-UHFFFAOYSA-N	280.824	4.322	0	40	CIAB	
Cc1cc(-c2ccccn2)c(C)cc1-c1ccccn1	1857793398	XEQNAWCXAPVJTE-UHFFFAOYSA-N	260.340	4.427	0	40	CIAB	
Cc1cc(C(C)(C)C)n2nc(C)c(-c3ccccc3)c2n1	204483	BCTGLCXTSFNYSS-UHFFFAOYSA-N	279.387	4.311	0	40	CIAB	
CSc1ccccc1CCC(=O)C1CCCCC1	2516643	DPYWFHYWBNGQPZ-UHFFFAOYSA-N	262.418	4.491	0	40	CIAB	
Cc1nc(Cl)c2c(-c3cccs3)csc2n1	3330549	ZUAGGEDCVROTRG-UHFFFAOYSA-N	266.778	4.382	0	40	CIAB	
c1ccc(CCc2nnc(CC3CCCCC3)s2)cc1	4702599	VXWDEPGVXUSZQK-UHFFFAOYSA-N	286.444	4.446	0	40	CIAB	
COc1ccc(C)cc1/C=C/C(=O)Nc1ccc(C)c(F)c1	5404728	SGWWJMPPOOHQDN-RMKNXTFCSA-N	299.345	4.103	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)Nc1ccc(F)c(F)c1	6331192	ANPFVTONIRBZTP-UHFFFAOYSA-N	282.677	4.262	0	40	CIAB	
Cc1ccc(CNC(=S)Nc2ccc(C)c(C)c2)cc1	7560256	ZNQLGSQNFUMZFY-UHFFFAOYSA-N	284.428	4.098	0	40	CIAB	
O=C1Nc2ccccc2S/C1=C/c1ccc(Cl)cc1	12367946	RSOFQMQXFIUPRQ-NTEUORMPSA-N	287.771	4.425	0	40	CIAB	
CN(Cc1cccs1)C(=O)Nc1cccc(Cl)c1	12578124	MUNRHYBOVCVYHA-UHFFFAOYSA-N	280.780	4.065	0	40	CIAB	
O=C(Nc1cccc2c1CCCC2)c1cc(F)cc(F)c1	12795793	DAOBMBQQPUQIIO-UHFFFAOYSA-N	287.309	4.096	0	40	CIAB	
CC[C@H](NC(=O)NC1CCCC1)c1ccc(Cl)cc1	13330222	WCDWLLKLYQLDBX-AWEZNQCLSA-N	280.799	4.033	0	40	CIAB	
Cc1nc2ccccc2nc1COc1ccccc1Cl	16265505	PMXYIDLBMFIJCP-UHFFFAOYSA-N	284.746	4.171	0	40	CIAB	
Cc1cc(N)cc2nc(-c3ccc(F)c(Cl)c3)oc12	20352358	PGCHUXCZSZOYSO-UHFFFAOYSA-N	276.698	4.178	0	40	CIAB	
Cc1ccc(Nc2nc(-c3cccc(N)c3)cs2)cc1	33501204	JUXYJLFLCKBRTL-UHFFFAOYSA-N	281.384	4.444	0	40	CIAB	
COc1ccccc1CN[C@@H]1CC[C@H]2CCCC[C@@H]2C1	34995477	CGSFXJQDMVYZQK-BFYDXBDKSA-N	273.420	4.144	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(Cl)ccc2Cl)c(N)c1	37064601	QONBVGMGUFJFKB-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
O=Cc1c(Cl)cc(OCc2ccccc2)cc1Cl	38303881	FLHXTURECXRMQK-UHFFFAOYSA-N	281.138	4.385	0	40	CIAB	
O=C(Nc1cccc(F)c1)N1CCC[C@H]1c1ccsc1	40527913	DCLBWDPNXFVOKV-AWEZNQCLSA-N	290.363	4.256	0	40	CIAB	
CCCCCNC(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1	40946582	BFPWEOPLLZGSIW-AWEZNQCLSA-N	291.435	4.058	0	40	CIAB	
C[C@@H]1CCCCN1c1ncc(C(F)(F)F)cc1Cl	42783529	RJBHEURAJMQMTP-MRVPVSSYSA-N	278.705	4.133	0	40	CIAB	
Cc1ccc2nc(-c3ccc(N)c(Cl)c3)oc2c1	45954131	LNEGLCUWRWDFMH-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
CCc1ccc(CNC(=O)Nc2c(C)cccc2C)s1	45960425	HVFUJZSBUWSPCI-UHFFFAOYSA-N	288.416	4.249	0	40	CIAB	
O=C(NCCSC1CCCC1)Nc1ccc(Cl)cc1	46760231	JVVLTYHHUPBLKW-UHFFFAOYSA-N	298.839	4.137	0	40	CIAB	
Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cc1C	72093978	UNMMMCHNHWEMAW-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CC(C)Cc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1	95730894	VVRNMPRFCYGZDH-UHFFFAOYSA-N	280.236	4.265	0	40	CIAB	
CCCCN(CC)c1ccc(Br)cc1F	95915669	GGPUBNLKMNQCDB-UHFFFAOYSA-N	274.177	4.215	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)c1c(F)cccc1F	95916549	YQPNAGUHZNXVCQ-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
O=C1Nc2cc(Cl)ccc2[C@@H]1Cc1cccc2[nH]ccc12	100793427	PSROOPJTUCYESB-AWEZNQCLSA-N	296.757	4.100	0	40	CIAB	biogenic
Cc1cccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c1	222907405	IHDWXLAOSSWUPY-HNNXBMFYSA-N	293.410	4.365	0	40	CIAB	
Cc1ccccc1[C@@H](NC(=S)Nc1ccncc1)C(C)C	225762652	UOAWUKBHGLTXMU-INIZCTEOSA-N	299.443	4.074	0	40	CIAB	
CCc1cc(N)cc(Cl)c1N(C)C1CCCCC1	226316076	CDPYNBNDSHPUIV-UHFFFAOYSA-N	266.816	4.254	0	40	CIAB	
CC(C)(CCl)C(=O)c1ccc(Br)c(F)c1	389441107	IHMNDEPJYQHLCG-UHFFFAOYSA-N	293.563	4.036	0	40	CIAB	
Cc1c(CC=C(Cl)Cl)c(=O)[nH]c2c(C)cccc12	522973	VFVXHWZFYQGIQT-UHFFFAOYSA-N	282.170	4.006	0	40	CIAB	
CC[C@H]1c2ccc3cc(OC)ccc3c2CC[C@@]1(C)C(=O)O	1687647	HZZSXUIUESWVSS-PKOBYXMFSA-N	298.382	4.379	0	40	CIAB	biogenic,in-vitro
Cc1cccc(C)c1CCC(=O)c1ccccc1F	2517606	WKAUFFAUMRRNTG-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
Cc1c(Cl)ccc(OCCCN2CCC(C)CC2)c1C	3247103	VHTNZSGMALHTFJ-UHFFFAOYSA-N	295.854	4.458	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)s1	3350692	YAHMPHOOKMWOTF-UHFFFAOYSA-N	288.397	4.227	0	40	CIAB	
CCN(C(=O)c1ccc(C)c(C)c1)c1ccccc1C	4611361	QDNSHACNLLHAEF-UHFFFAOYSA-N	267.372	4.279	0	40	CIAB	
Cc1ccc2nc(-c3ccc(O)cc3)c(NC(C)(C)C)n2c1	4848464	INMPCCROUAURIN-UHFFFAOYSA-N	295.386	4.226	0	40	CIAB	
Fc1ccc(F)c(-c2csc(-c3ccccn3)n2)c1	5156861	YTXVNKWTJLYMKP-UHFFFAOYSA-N	274.295	4.150	0	40	CIAB	
CCc1ccccc1NC(=O)c1cc(C)nc2ccccc12	6650382	TWXWRYOOLRJPRV-UHFFFAOYSA-N	290.366	4.358	0	40	CIAB	
O=C(CCc1ccccc1F)Nc1ccc(F)c(Cl)c1	8268814	QAHLYITULAJAJS-UHFFFAOYSA-N	295.716	4.190	0	40	CIAB	
Cc1ccc(-n2c(=S)[nH]c3ccccc32)c(C)c1	20586017	ULQZJIGJWAWSQT-UHFFFAOYSA-N	254.358	4.305	0	40	CIAB	in-vitro
Cc1ccc2c(=O)cc(CSCc3ccco3)[nH]c2c1C	21098778	CTQTTZUJDVPGNZ-UHFFFAOYSA-N	299.395	4.171	0	40	CIAB	
O=C(CSc1cccc2ccccc12)NC1CCCCC1	32692766	ZLWYCFBGKWDSDY-UHFFFAOYSA-N	299.439	4.381	0	40	CIAB	
Cc1nc2ccc(Br)cc2c(Cl)c1C	37947805	SZHHYOXKPQQPNS-UHFFFAOYSA-N	270.557	4.268	0	40	CIAB	in-vitro
COc1ccc(-c2csc(N3CCC[C@@H](C)C3)n2)cc1	40156694	JQULQWQZYSKAJZ-GFCCVEGCSA-N	288.416	4.055	0	40	CIAB	
O=C(Cc1ccccc1)c1ccc(Br)c(F)c1	43577257	UUHPSENPCHTZDQ-UHFFFAOYSA-N	293.135	4.014	0	40	CIAB	
CC(C)Oc1ccccc1[C@H](C)NC(=O)c1ccsc1	48342856	YJRMHVWLENIJCW-LBPRGKRZSA-N	289.400	4.026	0	40	CIAB	
CC[C@@H](NC[C@H](O)c1ccc(Cl)cc1)c1ccccc1	51627814	OEAHRMQMVPDJQN-SJORKVTESA-N	289.806	4.114	0	40	CIAB	
CCC(=O)N[C@H](c1ccc(Cl)cc1)c1ccsc1	57084142	XMIWKXIOTVBKHJ-CQSZACIVSA-N	279.792	4.017	0	40	CIAB	
C[C@@H]1CCN(Cc2nc3ccccc3o2)[C@@H]2CCCC[C@@H]12	58518175	HWVBEEZYQVDRBW-IJEWVQPXSA-N	284.403	4.228	0	40	CIAB	
OC1=Nc2c(cnn2C2CCCC2)[C@H](c2ccsc2)C1	71283334	AWEPMXHESGNWCZ-LBPRGKRZSA-N	287.388	4.183	0	40	CIAB	
CC(C)N1CCCC[C@H]1c1cnc2ccccc2c1	72219586	LVKCVAIJSUIBGH-KRWDZBQOSA-N	254.377	4.170	0	40	CIAB	
CC[C@H](NC(=O)C(C)(C)C)c1ccc2c(c1)CCCC2	223131628	CCJPFXHRQXDCGH-INIZCTEOSA-N	273.420	4.179	0	40	CIAB	
CC[C@H](C(=O)c1cc(F)c(F)cc1F)c1ccccc1	233984131	IZQAWHKXXNAUPC-NSHDSACASA-N	278.273	4.480	0	40	CIAB	
FC(F)(F)c1ccc2cnccc2c1Br	1857790638	JVARBRWTVODDBF-UHFFFAOYSA-N	276.055	4.016	0	40	CIAB	
CCOc1ccc2nc(C)cc(Nc3cccc(O)c3)c2c1	71845	MJOVVIUAIOELAQ-UHFFFAOYSA-N	294.354	4.391	0	40	CIAB	
Cc1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(C)c1	362533	KYJYSACTZACYTH-UHFFFAOYSA-N	297.398	4.246	0	40	CIAB	
Cc1cccc(N2Cc3ccc(Br)cc3C2)c1	478669	FEAHHYHNCCCYBI-UHFFFAOYSA-N	288.188	4.278	0	40	CIAB	
Cc1cc(C)cc(NC(=O)/C=C/c2cccs2)c1	511763	GTZWVGDNXSWDJF-AATRIKPKSA-N	257.358	4.017	0	40	CIAB	
COc1ccc([C@@H](CCNCc2ccco2)C(C)C)cc1	1774950	CEZREASKJKBBTE-SFHVURJKSA-N	287.403	4.208	0	40	CIAB	biogenic
O=c1cc(SCc2ccccc2)c2ccccc2o1	6864250	DLNRLPJPCQECDK-UHFFFAOYSA-N	268.337	4.085	0	40	CIAB	
CCCNC(=O)Nc1ccccc1Sc1ccccc1	6879891	MXGNVYJYEAPAOT-UHFFFAOYSA-N	286.400	4.369	0	40	CIAB	
C[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)c1ccco1	7741586	CETJNKHVOTWVTL-VIFPVBQESA-N	298.169	4.006	0	40	CIAB	
C=CCNc1nc(-c2cc(C)n(C3CC3)c2C)cs1	7843350	VDWDSJFUIABZGG-UHFFFAOYSA-N	273.405	4.161	0	40	CIAB	
Cc1ccccc1NC(=O)c1oc2ccc(F)cc2c1C	8210043	ZOWQSCMCABKHAZ-UHFFFAOYSA-N	283.302	4.441	0	40	CIAB	
O=C(CN1CCCCCCC1)Nc1cccc2ccccc12	13140935	NTOKROCDBZRCEG-UHFFFAOYSA-N	296.414	4.044	0	40	CIAB	
Cc1cccnc1NC(=O)c1ccc(-c2ccccc2)cc1	13208117	VVUHLQCSGNNZPJ-UHFFFAOYSA-N	288.350	4.309	0	40	CIAB	
CCC(=O)N1CCC[C@H]1c1cc(-c2ccccc2)cc(C)n1	19690749	NMIWVVIMUVEPGZ-SFHVURJKSA-N	294.398	4.131	0	40	CIAB	
C[C@@]12C=CC[C@H]1[C@@H]1CCC3=C[C@H](O)CC[C@]3(C)[C@H]1CC2	35282013	NYVFCEPOUVGTNP-UGCZWRCOSA-N	272.432	4.476	0	40	CIAB	in-vitro
Fc1cccc2nc(C(F)(F)F)cc(Br)c12	36451354	HVLNXOKSQBHPKU-UHFFFAOYSA-N	294.045	4.155	0	40	CIAB	
Cc1cccc(NC(=O)N[C@@H]2CCC[C@H](C)C2)c1C	43135773	SUGWBVZTDNBROG-SMDDNHRTSA-N	260.381	4.004	0	40	CIAB	
CCc1cc(-c2ccc(C=O)o2)cc(C)c1Br	45889496	FFHNPCZHMAKQHQ-UHFFFAOYSA-N	293.160	4.392	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc(-c3cnco3)cc2)c1C	47409995	PDUCPATXQOVSIA-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
CCn1ccnc1CN[C@H](C)c1ccc(Cl)c(Cl)c1	51921068	PSOBEBGVNZEBJP-SNVBAGLBSA-N	298.217	4.061	0	40	CIAB	
COCc1ccccc1NC(=O)N(C)[C@@H](C)c1ccccc1	65588241	UYGVHSHOAJAJHR-AWEZNQCLSA-N	298.386	4.058	0	40	CIAB	
c1cc(SC2CCCCC2)ncc1C1=NCCCC1	72217252	JMDHFRUXZBTHGI-UHFFFAOYSA-N	274.433	4.479	0	40	CIAB	
Cc1cc(Nc2ccccc2)ncc1C(=O)c1ccccc1	72223313	PVZMWCXQXXBGHS-UHFFFAOYSA-N	288.350	4.365	0	40	CIAB	
Cc1nc(C)c(C(=O)Nc2ccccc2SC(C)C)o1	89558235	SCDCUKZQTBFHTO-UHFFFAOYSA-N	290.388	4.044	0	40	CIAB	
NC(=O)c1c(Cl)cccc1Sc1ccc(Cl)cc1	95829271	UFQCUAKNKIHALM-UHFFFAOYSA-N	298.194	4.244	0	40	CIAB	
CCOC(=O)c1ccccc1CSc1ccccc1	95915970	PHMZKSHYPLLMSX-UHFFFAOYSA-N	272.369	4.156	0	40	CIAB	
C[C@@]12CC3CC(NC(=O)c4cccs4)(C1)C[C@@](C)(C3)C2	100980775	AGFYOYSHEIXURD-KDFVVIITSA-N	289.444	4.227	0	40	CIAB	
CNCc1cc(F)ccc1Oc1ccc(SC)cc1	104332558	DDDDRYKVRJMGER-UHFFFAOYSA-N	277.364	4.059	0	40	CIAB	
Cc1c(Cl)cccc1C(=O)CCc1ccccc1	220251118	DZXSRNGDQYAKOL-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
COc1c(F)cc(F)cc1C(=O)CCC1CCCC1	575358040	FMKISPATDAIYEQ-UHFFFAOYSA-N	268.303	4.127	0	40	CIAB	
COc1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1	42328	YYQATHMHLWNSPA-DHZHZOJOSA-N	287.746	4.001	0	40	CIAB	
COc1ccc(-c2c(C)c3ccc(C)cc3oc2=O)cc1	58037	XQSMTUGPYWBGRJ-UHFFFAOYSA-N	280.323	4.085	0	40	CIAB	biogenic
Cc1ccccc1NC(=O)Cc1cccc(C(F)(F)F)c1	96410	YTYSAQKPJIIGBH-UHFFFAOYSA-N	293.288	4.195	0	40	CIAB	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	4081988	RAJWOBJTTGJROA-ZADJOOMZSA-N	288.431	4.167	0	40	CIAB	biogenic
C[C@@H]1C(O)[C@H](C)[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	4119598	TUHNPNHADQMPAJ-AIVWAMIVSA-N	295.426	4.048	0	40	CIAB	
C[C@H]1CCC[C@@H](NC(=O)c2ccc3ccccc3c2)[C@@H]1C	6530116	BKERWSVYVPWUJV-PMUMKWKESA-N	281.399	4.394	0	40	CIAB	
CCCCCNC(=O)c1sc(-c2ccccc2)nc1C	7995877	BLDAASUFLVYQGD-UHFFFAOYSA-N	288.416	4.039	0	40	CIAB	
CCc1ccc(CCC(=O)NCCC2=CCCCC2)cc1	10334088	KCFRZVBFCAJAMF-UHFFFAOYSA-N	285.431	4.188	0	40	CIAB	
CC(C)c1ccc(CCC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)cc1	10335107	AIJQWEBGTWHMJE-JQHSSLGASA-N	285.431	4.047	0	40	CIAB	
Cc1cc(Oc2ccc(F)cc2N)ccc1Cl	14629934	MSIJXMBOMSOSPY-UHFFFAOYSA-N	251.688	4.162	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](C(=O)Nc2cc(F)ccc2C)C1(C)C	16469968	BEBABCMCRRPXRF-UKRRQHHQSA-N	275.367	4.311	0	40	CIAB	
CCCNCc1ccc(-c2cccc(C(F)(F)F)c2)o1	20158596	CQFNHNXHPANUBK-UHFFFAOYSA-N	283.293	4.465	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1cccc(-n2cccc2)c1	20886375	ZWQUGEKZYPJMTJ-UHFFFAOYSA-N	296.757	4.383	0	40	CIAB	
CC(C)C(=O)N(Cc1ccc(Cl)cc1)Cc1ccco1	28228448	RQLDBNKELUWREI-UHFFFAOYSA-N	291.778	4.118	0	40	CIAB	
O=C(O)c1ccc(-c2ccc(Cl)cc2C(F)(F)F)o1	36929547	IPZVHXYSTXOGNB-UHFFFAOYSA-N	290.624	4.317	0	40	CIAB	
CCSc1nccn2nc(-c3cccc(Cl)c3)cc12	38651618	DRBJKJCUZHUNHJ-UHFFFAOYSA-N	289.791	4.162	0	40	CIAB	
O=C1CCCc2cc(OCc3ccc(Cl)cc3)ccc21	44745897	HEIYQEPVCOFWEN-UHFFFAOYSA-N	286.758	4.438	0	40	CIAB	
CC[C@H](Oc1ccc2ccccc2c1)C(=O)NC1CCCC1	44886023	HUCSRZGHEIIHLQ-SFHVURJKSA-N	297.398	4.056	0	40	CIAB	
CC(C)C(=O)N[C@H](CC1CCCCC1)c1ccccc1	58313155	RMZOJJOWYYPIBJ-QGZVFWFLSA-N	273.420	4.470	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2cnc(C(C)C)nc2C)c(C)c1	75437013	RWZQBMAMWHYHGY-UHFFFAOYSA-N	297.402	4.086	0	40	CIAB	
Cc1cccc(C)c1NC(=O)CCc1ccc2[nH]ccc2c1	95986885	IXISOSJQHBEWKM-UHFFFAOYSA-N	292.382	4.356	0	40	CIAB	
CC[C@@H](Nc1ccn(CC(F)(F)F)n1)c1ccccc1	95992662	RMTFPCGHGZLZSP-GFCCVEGCSA-N	283.297	4.009	0	40	CIAB	
CCc1cccc(C)c1NC(=O)[C@@H](C)c1ccccc1	96319172	XNJJBUXUVWIYCC-AWEZNQCLSA-N	267.372	4.300	0	40	CIAB	
CC(C)[C@@H](N)c1cc2ccccc2n1C(=O)OC(C)(C)C	96509788	YCWDCLHLZSSMOL-OAHLLOKOSA-N	288.391	4.080	0	40	CIAB	
O=C(c1ccccc1-c1ccccc1)C(F)(F)Cl	96543399	JJTMRDFBFHVWDK-UHFFFAOYSA-N	266.674	4.368	0	40	CIAB	
C[C@@H](NC(=O)CCCc1cccs1)[C@H]1C[C@@H]2CC[C@@H]1C2	102999308	HDOBXSILQFAEFC-IXYNUQLISA-N	291.460	4.012	0	40	CIAB	
Cc1ccccc1[C@H](O)c1ccc2c3c(cccc13)CC2	158857590	DCBGGHYULIKGBR-FQEVSTJZSA-N	274.363	4.329	0	40	CIAB	
CC(C)c1ccccc1O[C@H](C)C(=O)N(C)c1ccccc1	216464437	STQQQAIBPABNLL-OAHLLOKOSA-N	297.398	4.240	0	40	CIAB	
CCC(CC)C(=O)c1ccc(Br)c(OC)c1	309515913	UTLRKHMTUACKFP-UHFFFAOYSA-N	285.181	4.077	0	40	CIAB	
O=C(c1cccc(OCc2ccccc2)c1)C(F)(F)Cl	309978622	SXEJKXJQYAIMSL-UHFFFAOYSA-N	296.700	4.280	0	40	CIAB	
O=C(c1cc(F)c(Cl)c(F)c1)C1CCCCC1	575357769	PNPJPSXSUXRJOT-UHFFFAOYSA-N	258.695	4.381	0	40	CIAB	
CCOC(=O)c1ccc(C(=O)[C@@H](CC)c2ccccc2)cc1	575361652	CDIZRJZBVKOKPY-KRWDZBQOSA-N	296.366	4.240	0	40	CIAB	
CCc1ccc(NC(=O)CSc2ccc(C)cc2)cc1	43997	NPPJUOHDIJHZOU-UHFFFAOYSA-N	285.412	4.288	0	40	CIAB	
FC(F)(F)c1ccc2c(c1)ncn2Cc1ccccc1	49208	DUAKGSQTXSFOCW-UHFFFAOYSA-N	276.261	4.103	0	40	CIAB	
Fc1ccc(CSc2nnc(-c3cccs3)o2)cc1	416203	PGFOZBCUYUGOMO-UHFFFAOYSA-N	292.360	4.230	0	40	CIAB	
COc1cc2cc(C)nc(Cc3ccccc3)c2cc1OC	526753	BJQHXFQPDLHMNB-UHFFFAOYSA-N	293.366	4.151	0	40	CIAB	biogenic
CC1(c2ccc(O)cc2)CC(C)(c2ccc(O)cc2)C1	1595241	CFAKKBWNWRAHPW-UHFFFAOYSA-N	268.356	4.107	0	40	CIAB	
CCCCC(=O)Nc1ccc(C)cc1NC(=O)CCCC	2088225	MTMYIKFUFMOUMK-UHFFFAOYSA-N	290.407	4.252	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1ccc(Cl)cc1	2181350	WCQSENGNTVLFDR-GFCCVEGCSA-N	267.800	4.286	0	40	CIAB	
CCCCCC(=O)Nc1nc(-c2ccccc2)cs1	2543668	XFQKGGMTSGKOBH-UHFFFAOYSA-N	274.389	4.329	0	40	CIAB	
COc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1Cl	3370704	QHMCXIUTYRGGGO-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
Clc1ccc(Cl)c2sc(N3CCCC3)nc12	4101901	VKVXVSZEJHGECF-UHFFFAOYSA-N	273.188	4.203	0	40	CIAB	
Cc1ccc(NC(=O)c2cccc(-n3cccc3)c2)c(C)c1	5110287	VYWNEMUDXOMUAZ-UHFFFAOYSA-N	290.366	4.346	0	40	CIAB	
CSc1ccccc1COC(=O)Nc1ccccc1	5362257	ZSLQJZOSRDZPQP-UHFFFAOYSA-N	273.357	4.157	0	40	CIAB	
Cc1cccc(-c2nnc(/C=C/c3ccccc3)o2)c1	5755860	AMERMDSKVHITHY-ZHACJKMWSA-N	262.312	4.215	0	40	CIAB	
CCC[C@@H](C)NC(=O)/C=C/c1ccc(Cl)cc1Cl	6324739	IYBXDODRJSHQCP-QEHWCHDUSA-N	286.202	4.311	0	40	CIAB	
CCn1c(NCc2cccc(Cl)c2)nc2ccccc21	6752531	AOPNMINXIJXDDA-UHFFFAOYSA-N	285.778	4.322	0	40	CIAB	
CSc1ccc(Cl)c(C(=O)NC2CCC(C)CC2)c1	7814207	MRDLOYNQSJRNAV-UHFFFAOYSA-N	297.851	4.370	0	40	CIAB	
CC(C)[C@@H](CCN(C)[C@@H]1CCOC(C)(C)C1)c1ccco1	9547922	PDBCXBRKTNIGCU-HZPDHXFCSA-N	293.451	4.299	0	40	CIAB	
Nc1cccc(Cl)c1Oc1ccc2c(c1)CCC2	14629299	JZAXAJSVKISWDT-UHFFFAOYSA-N	259.736	4.203	0	40	CIAB	
Cc1cc(C)c(C)c(SCC(=O)c2ccc[nH]2)c1C	16224154	ZIEXNHGHPZMCSH-UHFFFAOYSA-N	273.401	4.223	0	40	CIAB	
C[C@H]1CCCC[C@@H]1Nc1ccc(C(F)(F)F)cc1N	20383671	XBWPJMKLEKKNMI-CABZTGNLSA-N	272.314	4.278	0	40	CIAB	
CC(C)CC(=O)Nc1nc2c(s1)CC[C@@H](C(C)(C)C)C2	27583416	MFWILOYFXSEDDX-LLVKDONJSA-N	294.464	4.279	0	40	CIAB	
CCCOc1ccccc1CNc1ccc(OCC)cc1	32132505	KUDVXBOZMZMTJS-UHFFFAOYSA-N	285.387	4.486	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1ccc(F)cc1Cl	36941717	PVJAFLKFJWUKFD-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
CSc1ccc(C)c(C(=O)N[C@H](C)c2ccc(C)o2)c1	40050487	BHAWTNAWKFCICN-GFCCVEGCSA-N	289.400	4.109	0	40	CIAB	
C[C@@H](NCC1CCOCC1)c1ccc(Cl)cc1Cl	52171859	YPNRTMIZVOKIMX-SNVBAGLBSA-N	288.218	4.071	0	40	CIAB	
CC(C)CN1CCCC[C@@H]1c1cnc2ccccc2c1	72219587	RKEHZDTZGWZMLB-GOSISDBHSA-N	268.404	4.418	0	40	CIAB	
COc1ccc([C@H](C)NC[C@H]2C[C@@H]2c2ccccc2)cc1F	89904692	SKVZOZOOTZKTAW-IAOVAPTHSA-N	299.389	4.289	0	40	CIAB	
Cc1cc(Br)ccc1C(=O)c1cccc(F)c1	95917054	VQYLTBAMCRFZRS-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
CCc1ccc([C@H](C)N[C@H](c2nccs2)C2CC2)o1	96478571	KKEDFKSGRMBLID-HZMBPMFUSA-N	276.405	4.100	0	40	CIAB	
Fc1ccccc1NCc1coc(-c2ccccc2)n1	102678935	OWNMGIPJHCIZTA-UHFFFAOYSA-N	268.291	4.093	0	40	CIAB	
CCOc1cccc(NC(=O)c2ccc(C)cc2Cl)c1	192322811	NZDBCCUKWMUKKJ-UHFFFAOYSA-N	289.762	4.299	0	40	CIAB	
C[Si](C)(C)Cc1ccccc1C(=O)c1ccccc1	196172884	PFFSBPIXLDFQEQ-UHFFFAOYSA-N	268.432	4.338	0	40	CIAB	
Cc1cc(C)c([C@H](C)NC(=O)NC2CCCCC2)cc1C	223506888	PGKKHUJKHXQGIF-HNNXBMFYSA-N	288.435	4.305	0	40	CIAB	
CCCOC(=O)c1ccc(Nc2ccccc2CC)c(N)c1	225419888	ODQSWYSQTMGOBH-UHFFFAOYSA-N	298.386	4.142	0	40	CIAB	
CC[C@H](C)n1c(C=O)ccc1Cc1ccc(C)cc1	226029472	GBNOJVQFJWJALR-AWEZNQCLSA-N	255.361	4.171	0	40	CIAB	
CCCSc1nnc(Cc2ccccc2)n1CC(C)C	409100708	WKFYBACSQZDKOV-UHFFFAOYSA-N	289.448	4.027	0	40	CIAB	
CC(C)CN1C(=O)/C(=C\C=C\c2ccco2)c2ccccc21	409119373	WKUOPLJOOFDVRI-VDKZDUAJSA-N	293.366	4.379	0	40	CIAB	
CCc1ccc(NC(=O)c2cc(C)ccc2C)cc1	514595	MTKORYINQPYBLB-UHFFFAOYSA-N	253.345	4.118	0	40	CIAB	
Fc1ccc(Sc2snnc2-c2ccccc2)cc1	3111139	HOKCLGFCNYWVQG-UHFFFAOYSA-N	288.372	4.495	0	40	CIAB	
CC(C)c1ccccc1NC(=O)[C@H]1C[C@H]2CC[C@@H]1C2	4113252	IAGZWWQGNVNWNS-GUTXKFCHSA-N	257.377	4.185	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(Br)cc2)cc1F	4241765	CURJQWOGCILYBU-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
Cc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1Cl	4783764	HOVWPUQKFNQITA-UHFFFAOYSA-N	294.181	4.232	0	40	CIAB	
Cc1ccc(CNC(=S)Nc2cc(C)cc(C)c2)cc1	7560260	AEIMMYUHDWAPIR-UHFFFAOYSA-N	284.428	4.098	0	40	CIAB	
Cc1cc(C)cc(NC(=O)C(C)(C)c2ccccc2)c1	7970192	WBOMNPBAMIVFAZ-UHFFFAOYSA-N	267.372	4.220	0	40	CIAB	
C[C@H](Sc1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C	10449651	FOSUUHDNAXXPGB-KBPBESRZSA-N	297.423	4.145	0	40	CIAB	
S=c1nc(-c2ccccc2)cc(-c2ccccc2)[nH]1	12138896	YFOKEAIUZJMAMD-UHFFFAOYSA-N	264.353	4.473	0	40	CIAB	
CC[C@H](C)NC(=O)NC1CCC(C(C)(C)CC)CC1	13746333	TZWBRYHNPNCUGG-HSBZDZAISA-N	268.445	4.079	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1ccc(-n2cccc2)cc1	15627213	HIAGIDUINNWYQY-UHFFFAOYSA-N	296.757	4.383	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)N1CC[C@@H]2CCCC[C@@H]2C1	16398945	OTTOQRULADCMRZ-QWHCGFSZSA-N	292.810	4.384	0	40	CIAB	
FC(F)(F)c1ccc(NCc2cccs2)cc1	19909803	HJQFTZVAMUWNOR-UHFFFAOYSA-N	257.280	4.379	0	40	CIAB	
COc1cc2c(cc1O)[C@@H](c1ccc(O)cc1)[C@H](C)[C@H](C)C2	35465252	ZZNLYJRVCVLQOY-HNYWDRBLSA-N	298.382	4.067	0	40	CIAB	biogenic,in-vitro
Cc1ccc(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c(C)c1	40095419	QGGMDVOMNXXOFX-JKSUJKDBSA-N	286.419	4.347	0	40	CIAB	
Cc1nc(SC(=O)Nc2ccccc2)nc2ccccc12	59431822	DUBYHHIDGDQPGH-UHFFFAOYSA-N	295.367	4.262	0	40	CIAB	
Cc1cc(C)c2c(Oc3cccc(N)c3)ccnc2c1	64875317	TXJPJCZJLVYHLJ-UHFFFAOYSA-N	264.328	4.226	0	40	CIAB	
CCc1ccc2nccc(Nc3cccc(N)c3)c2c1	64875367	VSIXSVRXXIFGIV-UHFFFAOYSA-N	263.344	4.123	0	40	CIAB	
Cc1nc(SC(C)(C)C)ccc1[C@@H](O)c1ccccc1	72224909	HGVUHXGABZPMGL-INIZCTEOSA-N	287.428	4.362	0	40	CIAB	
COc1ccc(-c2cc(-c3cccc(C)c3)[nH]n2)cc1	95094782	REULGMNAQWMLDD-UHFFFAOYSA-N	264.328	4.061	0	40	CIAB	
c1ccc(C2(c3ccccc3)O[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1	104106593	KSKJPJGJOXFELM-SAKMYQHLSA-N	276.379	4.375	0	40	CIAB	
CCCNCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1	167791810	OIKPXEKBLAHRJP-UHFFFAOYSA-N	299.258	4.266	0	40	CIAB	
CCCCC(=O)c1ccc(OC(F)(F)F)c(F)c1	575242756	HAUPBUMRDPGULZ-UHFFFAOYSA-N	264.218	4.097	0	40	CIAB	
Cc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1	216674	DOUWJSBULVQEQA-GDNBJRDFSA-N	267.353	4.080	0	40	CIAB	
O=C(c1ccc(F)cc1)c1ccccc1CN1CCCCC1	2515507	UIJDLPCLRJGEDR-UHFFFAOYSA-N	297.373	4.043	0	40	CIAB	
Nc1ccc(-c2ccc(NNc3ccccc3)cc2)cc1	3845136	JUYDFHNAWJWMQY-UHFFFAOYSA-N	275.355	4.375	0	40	CIAB	biogenic
CCCCC(=O)Nc1c(-c2ccccc2)nc2ccccn12	4123562	NHDYAIYJEZPDMO-UHFFFAOYSA-N	293.370	4.130	0	40	CIAB	
CCc1ccccc1OCCCCCc1c(C)n[nH]c1C	4472856	VNZAYLCFMIAERT-UHFFFAOYSA-N	286.419	4.381	0	40	CIAB	
CCOc1ccc(C(=O)Nc2ccc(C)cc2)cc1Cl	4602861	ARKYABVCYWFBHE-UHFFFAOYSA-N	289.762	4.299	0	40	CIAB	
CN(C)c1nc(-c2ccccc2)nc2c1oc1ccccc12	5148484	WEXJFTGDNIKMEZ-UHFFFAOYSA-N	289.338	4.109	0	40	CIAB	
O=C(c1ccccc1CCc1ccccc1)N1CCCCC1	5603066	BERZMKNGDSGVIE-UHFFFAOYSA-N	293.410	4.098	0	40	CIAB	
c1ccc([C@@H]2SC3=NCCCN3Cc3ccccc32)cc1	5640722	LRAPXKZKQWVQCT-KRWDZBQOSA-N	294.423	4.085	0	40	CIAB	
C[C@H](NC(=O)c1csc2c1CCCC2)c1ccccc1	6805789	USGOCPVSBQLIND-LBPRGKRZSA-N	285.412	4.118	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)C1(c2ccccc2)CC1	6849461	OOYKUWNNDFMTPY-UHFFFAOYSA-N	271.747	4.010	0	40	CIAB	
CSc1ccc(Cl)c(C(=O)NCC2CCCCC2)c1	6852209	PHNFSJBEFIJSOH-UHFFFAOYSA-N	297.851	4.372	0	40	CIAB	
CCC[C@@H](C)NC(=O)Nc1cccc2ccccc12	11004593	BTOCFHWYTQYVCL-GFCCVEGCSA-N	256.349	4.150	0	40	CIAB	
Cc1ccc(-c2cc(C(=O)Oc3ccccc3F)no2)cc1	11916414	VBMZGKNHBKHNDT-UHFFFAOYSA-N	297.285	4.008	0	40	CIAB	
Cc1ccc(C(=O)CCC(=O)Nc2ccc(F)cc2C)cc1	12595143	VUXHNYBBEBKTON-UHFFFAOYSA-N	299.345	4.044	0	40	CIAB	
CC(C)=CC(=O)N(C)C(c1ccccc1)c1ccccc1	12915256	IPVRDGZQAVAUOT-UHFFFAOYSA-N	279.383	4.201	0	40	CIAB	
C[C@H](NC(=O)Nc1ccccc1)c1cc2ccccc2o1	18174117	RPLCUECBXQIXOO-LBPRGKRZSA-N	280.327	4.316	0	40	CIAB	
COc1cc(CNc2ccc(Cl)cc2Cl)ccc1O	19905525	NYZLXUVIKFJXDL-UHFFFAOYSA-N	298.169	4.320	0	40	CIAB	
Cc1cccc(C2(C(=O)NC3CCC(C)CC3)CCC2)c1	25361578	BIRJDFUMXSLYFB-UHFFFAOYSA-N	285.431	4.112	0	40	CIAB	
CN(Cc1ccccc1)C(=O)C1(c2ccccc2)CCCC1	26895433	OGAQNKWWKVPSOW-UHFFFAOYSA-N	293.410	4.157	0	40	CIAB	
C[C@H](CC(=O)c1ccc2c(c1)OCCO2)CC(C)(C)C	37354104	KPHCHLYMYFMOHD-GFCCVEGCSA-N	276.376	4.103	0	40	CIAB	
O[C@@H](c1ccc(Cl)cc1)c1cccc(Br)c1	37658117	ABSGBZHTEINMGD-ZDUSSCGKSA-N	297.579	4.184	0	40	CIAB	
C[C@@H](NCC[C@H]1CCCO1)c1ccc2ccccc2c1	38095459	ZLFKVPNSTQOQNM-RDTXWAMCSA-N	269.388	4.060	0	40	CIAB	
Nc1cc(C2CCCCC2)nn1-c1ccc(Cl)cc1	41414124	AVXCHJINYIOFCR-UHFFFAOYSA-N	275.783	4.156	0	40	CIAB	
COc1ccc(CNc2nc3ccc(C)cc3s2)cc1	62716550	MJIZHIKMEUBJIW-UHFFFAOYSA-N	284.384	4.225	0	40	CIAB	
FC(F)(F)[C@@H](Sc1nncn1C1CC1)c1ccccc1	69705707	JCOSOFLZUYMELB-NSHDSACASA-N	299.321	4.009	0	40	CIAB	
CCCN1CCCC[C@@H]1c1ccc(N[C@@H](C)CC)nc1	72213537	CZNBCILXWIZPGJ-GOEBONIOSA-N	275.440	4.229	0	40	CIAB	
c1ccc(Sc2ncccc2C2=NCCCC2)cc1	72217672	BATJUEXZUVMZKP-UHFFFAOYSA-N	268.385	4.206	0	40	CIAB	
Cc1cc(C)cc(-c2cccc(Br)n2)c1	84025067	CHRMKBYPRNOIRX-UHFFFAOYSA-N	262.150	4.128	0	40	CIAB	
N[C@@H](c1ccccc1)c1cccc(-c2ccccc2)c1	90587170	VEXBAFDHQBLMHV-IBGZPJMESA-N	259.352	4.402	0	40	CIAB	
Cc1cccc(NC(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)c1C	100796317	VVQVWHQLBLTNKF-ZJIFWQFVSA-N	286.419	4.250	0	40	CIAB	
CCCOc1ccc2c(c1)c(C=O)c(C)n2CC(C)C	217770795	QIHMHUSHMYVCGH-UHFFFAOYSA-N	273.376	4.207	0	40	CIAB	
CCCCNCc1cccn1Cc1ccc(Cl)cc1	223678977	KRRZPPUPAWBSOQ-UHFFFAOYSA-N	276.811	4.080	0	40	CIAB	
COC(=O)C(C)(C)N1c2cc(C)ccc2[C@H](C)CC1(C)C	260616251	HLMNJTVBHYIQHA-CYBMUJFWSA-N	289.419	4.039	0	40	CIAB	
Cc1c2c(c(N)c3c1[C@@H]1[C@H]4C=C[C@@H](C4)[C@@H]31)[C@H]1[C@H]3C=C[C@@H](C3)[C@@H]21	1857794771	SEAAZOJUCINYAI-PQOPETFJSA-N	287.406	4.351	0	40	CIAB	
Cc1nn(-c2ccccc2)c(Cl)c1CNc1ccccc1	411377	OVYZOTWVZZIKEY-UHFFFAOYSA-N	297.789	4.446	0	40	CIAB	
CC(C)CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1	1392375	CJZUSPHKFIQETB-KRWDZBQOSA-N	295.382	4.199	0	40	CIAB	
Clc1cccc(NNc2cccc(Cl)c2)c1	1556200	PQIGCOAHFLSOKR-UHFFFAOYSA-N	253.132	4.432	0	40	CIAB	
CC(C)(C)N1C[C@@H]([C@H](O)c2ccccc2)[C@@H]1c1ccccc1	1754580	YDCYRILBEMTSIT-CEXWTWQISA-N	295.426	4.192	0	40	CIAB	
Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nccc3N2)cc1C	2536703	OBUIPHQKIZTUPO-OLZOCXBDSA-N	295.308	4.160	0	40	CIAB	
Cc1cc(Cl)ccc1Oc1ncnc2sccc12	3284169	SVFHBOYBYOSCGJ-UHFFFAOYSA-N	276.748	4.445	0	40	CIAB	
O=C(CNc1ccccc1)Nc1cc(Cl)ccc1Cl	6393045	BMKUFSXUPSFINE-UHFFFAOYSA-N	295.169	4.044	0	40	CIAB	
Cc1cc(SC[C@H]2CCCCO2)nc2ccccc12	6822372	MVQOWUJGDUPXQJ-CYBMUJFWSA-N	273.401	4.204	0	40	CIAB	
CC(C)CNCc1ccc(-c2ccc(Cl)cc2)o1	6883629	DOBUKPIHLYDVQO-UHFFFAOYSA-N	263.768	4.346	0	40	CIAB	
O=C(Nc1ccc2c(c1)-c1ccccc1C2)C1CCCC1	7596197	PFPPSYQVMBEICL-UHFFFAOYSA-N	277.367	4.387	0	40	CIAB	
O=C(Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)CCC2	10489843	OUQKOCXXXSJPHP-UHFFFAOYSA-N	289.737	4.220	0	40	CIAB	
Cc1cccc(C(=O)NCCC2CCCCCC2)c1	10542459	LYRITYONGPJLMN-UHFFFAOYSA-N	259.393	4.085	0	40	CIAB	
c1cncc([C@H]2Nc3ccccc3-c3nc4ccccc4n32)c1	13124377	WANGEGRFNQGOGU-SFHVURJKSA-N	298.349	4.071	0	40	CIAB	
CCOc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1C	13582264	SVGRLNZKOIWTSN-UHFFFAOYSA-N	283.371	4.263	0	40	CIAB	
O=[N+]([O-])/C=C/c1cn(Cc2ccccc2F)c2ccccc12	14136197	VVBIKSZODYSHSI-MDZDMXLPSA-N	296.301	4.076	0	40	CIAB	
Cc1ccc(Oc2ccc(Br)cc2N)cc1C	14631000	VVKBRPAXWRTANT-UHFFFAOYSA-N	292.176	4.440	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)n1ccc2ccccc21	16545098	QCSRZBCBXSWCPJ-UHFFFAOYSA-N	270.719	4.375	0	40	CIAB	
Cc1noc2nc(-c3ccc(F)cc3)cc(C(F)F)c12	20605122	LGZMQTJXQBCKEY-UHFFFAOYSA-N	278.233	4.275	0	40	CIAB	
Cc1cc(C)cc(NC(=O)Cc2c(C)[nH]c3ccccc23)c1	21151942	SPZAPTOABFIYOI-UHFFFAOYSA-N	292.382	4.274	0	40	CIAB	
O=C(CCc1ccsc1)Nc1ccc(F)cc1Cl	21889203	QKZJYUXCAMDSLF-UHFFFAOYSA-N	283.755	4.112	0	40	CIAB	
CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1cccc(C)c1	22509076	OEGCKMZGIUHELE-QGZVFWFLSA-N	297.398	4.408	0	40	CIAB	
CCC[C@H](C)C/C(C)=C\C(C)(C)[C@@H]1CC(=O)N(CC)C1=O	31624061	XKMROZHMCQRPFJ-ATALINQWSA-N	293.451	4.180	0	40	CIAB	
CCOC(=O)/C=C/c1ccc(F)c(Oc2ccccc2)c1	34205979	TXZDQOKNOUQONR-PKNBQFBNSA-N	286.302	4.194	0	40	CIAB	
Cc1cc(O)c(C(C)C)cc1NC(=O)OC(C)(C)C	34437691	MXPZGXOTSOJFQM-UHFFFAOYSA-N	265.353	4.171	0	40	CIAB	
Cc1ccc(Oc2cc(Br)ccc2C=O)cc1	36985308	ZTGWWERYDYFJDK-UHFFFAOYSA-N	291.144	4.362	0	40	CIAB	
N[C@H](Cc1ccc(F)cc1)c1cc(Cl)cc(Cl)c1	38129164	HIKYBGAYURUUEZ-CQSZACIVSA-N	284.161	4.375	0	40	CIAB	
CN(Cc1ccsc1)C(=O)Nc1ccc(F)c(Cl)c1	40097653	CSOFOOGSDPLCHN-UHFFFAOYSA-N	298.770	4.205	0	40	CIAB	
Cc1ccc(C)c2sc(NNCc3ccccc3)nc12	40542207	MPZLBFITAPKIQN-UHFFFAOYSA-N	283.400	4.030	0	40	CIAB	
C[C@H](CC(=O)O)CC(=O)c1ccc(Oc2ccccc2)cc1	43214241	BYAXTGWBVNYXRF-ZDUSSCGKSA-N	298.338	4.163	0	40	CIAB	
Fc1ccc(SCc2ccnc(Cl)c2)cc1	50165535	XBBHQWFLVGOGIZ-UHFFFAOYSA-N	253.729	4.166	0	40	CIAB	
Cc1cccc(Oc2ncccc2NC(=O)[C@@H]2C[C@H]2C)c1C	55828053	IJEZPFXODFEIGN-TZMCWYRMSA-N	296.370	4.085	0	40	CIAB	
CC(C)N1CCC[C@@H]1c1ccc(OCc2ccccc2)nc1	72212018	XRRYPGFEBXTSIK-GOSISDBHSA-N	296.414	4.206	0	40	CIAB	
Cc1nc(C(=O)Nc2ccc3cc[nH]c3c2)c(C(C)C)s1	72402293	XLYHUDSYUFPHMN-UHFFFAOYSA-N	299.399	4.309	0	40	CIAB	
Cc1ccc(C(=O)CC2(CC(=O)O)CCCCC2)cc1F	95634324	BXVAYAAISXBWOP-UHFFFAOYSA-N	292.350	4.132	0	40	CIAB	
CC(C)(C)c1cc(/C=C\[N+](=O)[O-])cc(C(C)(C)C)c1O	195773165	WOXMNVUOAYYRCE-FPLPWBNLSA-N	277.364	4.235	0	40	CIAB	
CCC(C)(C)C(=O)c1cc(C(F)(F)F)ccc1OC	575361174	SOOUGWNWTYZWNH-UHFFFAOYSA-N	274.282	4.333	0	40	CIAB	
Cc1cc2c(cc1Br)Cc1ccccc1-2	969248	JYLMBMQBZJLFKA-UHFFFAOYSA-N	259.146	4.329	0	40	CIAB	
O=C(CC1CCCC1)NC(c1ccccc1)c1ccccc1	3615344	KBKDTUUJYUGUQJ-UHFFFAOYSA-N	293.410	4.473	0	40	CIAB	
C[C@H](C(=O)Nc1cccc2ccccc12)N1CCCCCC1	8489784	PNKTTXPHPPGYAA-OAHLLOKOSA-N	296.414	4.043	0	40	CIAB	
O=C(Cc1cccc2cccnc12)Nc1ccccc1Cl	12928011	ZXWDUAJRPRAVKY-UHFFFAOYSA-N	296.757	4.069	0	40	CIAB	
CC[C@H](C)c1ccc(NC(=S)Nc2cccnc2)cc1	13837071	SLXIBXRIJKTAOB-LBPRGKRZSA-N	285.416	4.404	0	40	CIAB	
CC(C)CC(=O)Nc1ccc(Br)cc1Cl	14258393	BQMBRUUHTRFABF-UHFFFAOYSA-N	290.588	4.087	0	40	CIAB	
Fc1ccc(CNCc2c(Cl)cccc2Cl)cc1	16383725	LZTJMBGSFNABEG-UHFFFAOYSA-N	284.161	4.422	0	40	CIAB	
c1ccc([C@@H]2NCC3(CCCC3)c3ccccc32)cc1	19789193	MFYDBKIIEQPSAM-SFHVURJKSA-N	263.384	4.191	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(Cl)c(N)c2)cc1Cl	19803623	RHZRJTJCTNMHSP-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
COc1cccc(-c2ccc3sc(C)nc3c2)c1	28710060	ULSQNXQBDLUMLN-UHFFFAOYSA-N	255.342	4.280	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)N[C@H](C)c1ccco1	48332974	LDNRBIYZLYOBCR-SNVBAGLBSA-N	278.739	4.124	0	40	CIAB	
Fc1ccc(CNc2nnc(Cl)c3ccccc23)cc1	50529178	RIFWSTVBXKQZGQ-UHFFFAOYSA-N	287.725	4.034	0	40	CIAB	
CCSc1ccccc1NC(=O)Cc1cccs1	55703711	DOWTXJKBHQNXJV-UHFFFAOYSA-N	277.414	4.041	0	40	CIAB	
CC[C@@H](C)Nc1ccc([C@@H]2CCCCN2C(C)C)cn1	72213539	VYSSJYMMUBITHO-ZBFHGGJFSA-N	275.440	4.227	0	40	CIAB	
CCCN(CCC)c1ccc([C@@H](O)c2ccccc2)c(C)n1	72224334	TZROMWYOFHBDCH-IBGZPJMESA-N	298.430	4.098	0	40	CIAB	
CCc1ccc(-c2nc3cc(OC)ccc3o2)cc1	73639753	BTSWGUUEQOZLFB-UHFFFAOYSA-N	253.301	4.066	0	40	CIAB	
c1csc(-c2cc(CSc3ccncc3)no2)c1	89800059	YDDHUVPFFXYEEP-UHFFFAOYSA-N	274.370	4.090	0	40	CIAB	
Brc1ccc(N2CCc3ccccc32)cc1	95915776	KVUTXYQNPRLJLG-UHFFFAOYSA-N	274.161	4.143	0	40	CIAB	
COc1ccc(CC(=O)c2ccc(Cl)cc2C)cc1	95916489	RPUOLQJPYBFDTL-UHFFFAOYSA-N	274.747	4.082	0	40	CIAB	
CSc1ccc(C(=O)c2cc(Cl)ccc2F)cc1	95917271	XVAGQYWJEYUVMQ-UHFFFAOYSA-N	280.751	4.432	0	40	CIAB	
Cc1ccccc1C(=O)c1ccccc1OC(F)(F)F	95917447	QUNPICJZKHTFKC-UHFFFAOYSA-N	280.245	4.125	0	40	CIAB	
Cc1ccc(C)c(Nc2ccc(N)cc2C(=O)OC(C)C)c1	225464812	KDFANNIRMKTARY-UHFFFAOYSA-N	298.386	4.194	0	40	CIAB	
CC(C)(C)SC[C@H]1CCCCN1C(=O)CC1CCCC1	390828446	BBZLFAVNCUNXBY-OAHLLOKOSA-N	297.508	4.480	0	40	CIAB	
O=C(CCCCCl)c1cc(Br)ccc1F	394406156	CDVNWAWGJIYKFE-UHFFFAOYSA-N	293.563	4.180	0	40	CIAB	
FC(F)c1c[nH]c2cnc(OCc3ccccc3)cc12	575629366	SPTOSNFYKPXCQR-UHFFFAOYSA-N	274.270	4.080	0	40	CIAB	
Cc1nc(Nc2ccc(Cl)cc2)cc(C(F)F)n1	1888881898	KQGCACIXWDPCMO-UHFFFAOYSA-N	269.682	4.120	0	40	CIAB	
O=C(Nc1cccc2ncccc12)c1ccc(Cl)cc1	411418	KIWDKFOFCLUXAX-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
Cc1c2c(cc3c4c(c(=O)oc13)CCCC4)CCC(C)(C)O2	490615	ANBOZBIYXDQRHN-UHFFFAOYSA-N	298.382	4.084	0	40	CIAB	biogenic
Clc1nc(Cl)nc(Nc2cccc3ccccc23)n1	1638842	DDGDKGONLRLJDM-UHFFFAOYSA-N	291.141	4.075	0	40	CIAB	
FC(F)(F)c1ccc(NCc2nc3ccccc3[nH]2)cc1	1687723	DDNCOSXRIORPFP-UHFFFAOYSA-N	291.276	4.194	0	40	CIAB	
CCN(CC)CCCCCCN1C[C@@H]2CCCC[C@H]2C1	1688955	SUMPUWWJAUHHLL-ROUUACIJSA-N	280.500	4.011	0	40	CIAB	
Cc1ccc(C)c(NC(=O)Cc2ccc(Cl)cc2)c1	2652546	HNLJHRMSQXEUEK-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
Cc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1	3228978	NGJXLSKZTWAXSA-RIYZIHGNSA-N	269.731	4.141	0	40	CIAB	
Cc1ccc(CNc2ncc(-c3ccc(C)cc3)n2C)cc1	4678362	JJZBDEMRYQPSSY-UHFFFAOYSA-N	291.398	4.316	0	40	CIAB	
Cc1cc(Cl)cc2c1O[C@H](c1ccccc1)N(C)C2	4974716	NPDFUCZJZWNTTR-MRXNPFEDSA-N	273.763	4.171	0	40	CIAB	
Cc1ccc2oc(-c3ccc(N)cc3Cl)nc2c1	5795751	MBVVJCSIILDXEQ-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
CN(C(=S)Nc1ccc(Cl)cc1)C1CCCCC1	5913286	DHHLFKWPGFYVQU-UHFFFAOYSA-N	282.840	4.301	0	40	CIAB	
Cc1c(C(=O)N2c3ccccc3C[C@@H]2C)oc2ccccc12	8074780	HQTGEGIYKYXZAV-LBPRGKRZSA-N	291.350	4.333	0	40	CIAB	
O=C(Nc1cccc2ccccc12)c1ccc2nccnc2c1	9335830	GYXTZMYPXYKBJH-UHFFFAOYSA-N	299.333	4.035	0	40	CIAB	
CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(C)cc1	14022485	GEAMAUOILVEPBG-KRWDZBQOSA-N	283.371	4.100	0	40	CIAB	
CCN(Cc1ccncc1)C(=O)c1ccc(C(C)(C)C)cc1	17024089	UDTWZAZLSROWBW-UHFFFAOYSA-N	296.414	4.041	0	40	CIAB	
COc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1OC	36942855	AKFQRFJPWQDSBQ-LBPRGKRZSA-N	278.392	4.349	0	40	CIAB	
Cc1ccc(SCCn2c(=O)oc3ccccc32)cc1C	46582119	DXCJDPAEXCYFSS-UHFFFAOYSA-N	299.395	4.004	0	40	CIAB	
Cc1ccc(OCc2c(Cl)cccc2Cl)c(CO)c1	71410104	UBLMJXBADZZUHY-UHFFFAOYSA-N	297.181	4.373	0	40	CIAB	
Oc1cccc(-c2csc(Nc3cccc(F)c3)n2)c1	72295206	VEDHBUHTSMKNFR-UHFFFAOYSA-N	286.331	4.398	0	40	CIAB	
CC(C)C[C@@H]1CNCCc2c1[nH]c1ccc(Cl)cc21	77024469	JGMUVIOQXBQIPQ-LLVKDONJSA-N	276.811	4.097	0	40	CIAB	
CCOC(=O)[C@@H]1C[C@H]1c1ccc(-c2ccccc2)cc1	96179483	NEDCGJPIPIYLPR-DLBZAZTESA-N	266.340	4.020	0	40	CIAB	
CCC(C)(C)C(=O)c1cccc(OC(F)(F)F)c1	165470062	DINTWZRGPCERSQ-UHFFFAOYSA-N	260.255	4.204	0	40	CIAB	
Fc1ccc(NC(=S)NCCC2=CCCCC2)cc1F	225354863	RPSGUUCOXQRNAD-UHFFFAOYSA-N	296.386	4.142	0	40	CIAB	
C[C@@H]1CCC[C@@H](C)N1c1c(Cl)cc(N)cc1Cl	226316405	PZQFFPFNSLADLO-RKDXNWHRSA-N	273.207	4.343	0	40	CIAB	
CC[C@@H](Cl)C(=O)c1ccc(OCc2ccccc2)cc1	382699974	NMUWIXKXIRZSLO-MRXNPFEDSA-N	288.774	4.466	0	40	CIAB	
O=C(CCc1ccccc1)NC1(c2cccs2)CCCC1	390827540	HLMQTDUNUNNMNF-UHFFFAOYSA-N	299.439	4.266	0	40	CIAB	
CC[C@@H](C)C(=O)c1ccccc1OC(F)(F)C(F)F	575361112	REBFVNQUEINAOF-MRVPVSSYSA-N	278.245	4.152	0	40	CIAB	
CC(C)=C[C@H]1[C@H](COC(=O)c2ccccc2)C1(C)C	1663794	RODHYXMEDSEMEX-GJZGRUSLSA-N	258.361	4.082	0	40	CIAB	
O=C(Nc1ccccc1)Nc1ccc2ccccc2c1	1676936	MLWGGCOCOBXOFA-UHFFFAOYSA-N	262.312	4.484	0	40	CIAB	
CSc1ccc(OC(=O)Nc2cccc(F)c2)cc1	1751429	NCSMLLQOOZGQAM-UHFFFAOYSA-N	277.320	4.159	0	40	CIAB	
C[C@@H]1CCC[C@@H](NCc2c(F)cccc2Cl)[C@@H]1C	4204827	WDEUUKKXKBLDLE-UEKVPHQBSA-N	269.791	4.393	0	40	CIAB	in-vitro
CC(C)[C@@H]1CC[C@H](C)c2c(-c3ccccc3O)n[nH]c21	4649926	ATCWXXQVMNFGJE-RYUDHWBXSA-N	270.376	4.419	0	40	CIAB	
CCN1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1	4671377	MSIQUURSTSWLPX-MRXNPFEDSA-N	284.790	4.163	0	40	CIAB	
Cc1ccc(NC(=O)Nc2c[nH]c3ccccc23)c(C)c1	5299969	ZWYZSIYPEDJCIR-UHFFFAOYSA-N	279.343	4.429	0	40	CIAB	
CSc1ccccc1NC(=O)/C=C/c1ccccc1	5443571	QZSOYPVKJGTOJH-VAWYXSNFSA-N	269.369	4.060	0	40	CIAB	
O=C(Nc1cccc(F)c1)c1cccc2ccccc12	5704999	RRBOIQRVHQDGJZ-UHFFFAOYSA-N	265.287	4.231	0	40	CIAB	
CC[n+]1c(/C=C/c2cccc(O)c2)ccc2ccccc21	6358905	SRENETZSZVOVFT-ZRDIBKRKSA-O	276.359	4.023	0	40	CIAB	
COCCCNCC[C@@H](c1ccc(Cl)cc1)C(C)C	6669901	JCINOGRXUBAXQF-MRXNPFEDSA-N	283.843	4.096	0	40	CIAB	
C[C@@H](NC(=O)Cc1ccc2ccccc2c1)c1ccccc1	8181781	ZWLPPPMPWSGDIS-OAHLLOKOSA-N	289.378	4.260	0	40	CIAB	
Brc1cccc(COc2ccccc2)c1	12370748	ZTDWIISWPAVUOU-UHFFFAOYSA-N	263.134	4.028	0	40	CIAB	
COc1cc(C)ccc1Oc1ccc(N)cc1C(F)(F)F	14630260	KOBGEUNDGSZYSJ-UHFFFAOYSA-N	297.276	4.397	0	40	CIAB	
CCn1c(SCc2cccc(C)c2)nnc1-c1ccco1	16755397	VARPDODSUZHLSE-UHFFFAOYSA-N	299.399	4.159	0	40	CIAB	
CC(C)C[C@@H](C)NC(=O)c1ccc2ccccc2c1	19897705	PFCZCUMWEPVFMO-CYBMUJFWSA-N	255.361	4.004	0	40	CIAB	
CN(Cc1ccc(Cl)s1)c1nc2ccccc2o1	22530596	WAUKYQSQXIEHSR-UHFFFAOYSA-N	278.764	4.179	0	40	CIAB	
O=C(/C=C/c1ccco1)Nc1ccc(Cl)c2cccnc12	25057299	BVICIMOIPLCHHC-VMPITWQZSA-N	298.729	4.133	0	40	CIAB	
CC(C)c1nn(-c2ccc(Cl)cc2)c(Cl)c1C=O	36905255	IWTWEKYGRBZVBD-UHFFFAOYSA-N	283.158	4.115	0	40	CIAB	
O[C@@H](c1ccc(C(F)(F)F)cc1)C1CCCCC1	41329349	IVKRYFOJKOUTKR-CYBMUJFWSA-N	258.283	4.319	0	40	CIAB	
Fc1cccc(CN(Cc2ccco2)C2CCCC2)c1	48264545	MNZKULUCSYNCNG-UHFFFAOYSA-N	273.351	4.364	0	40	CIAB	
O=C(c1cc(-c2ccccc2)cc(Cl)c1O)C1CC1	52068522	BNHLQSAYXWLBOU-UHFFFAOYSA-N	272.731	4.305	0	40	CIAB	
O=C(c1cccc(Cl)c1Cl)C(F)(F)Cl	141328553	ATYQYWYFGQZKCY-UHFFFAOYSA-N	259.466	4.008	0	40	CIAB	
Clc1cc2cccc(Br)c2c(Cl)n1	299803845	HEJRRQJXKBBQLU-UHFFFAOYSA-N	276.948	4.304	0	40	CIAB	
COC(=O)c1cc(Cl)ccc1C(=O)CCC1CCCC1	575362059	YBPWQUXQGQVMBV-UHFFFAOYSA-N	294.778	4.280	0	40	CIAB	
Nc1c(C(F)(F)F)cc(-c2ccccc2)nc1Cl	359248	VPUVGAXNPMUQEE-UHFFFAOYSA-N	272.657	4.003	0	40	CIAB	
Clc1ccc(Cl)c2c(Br)cncc12	1704697	BTUQFKXGQMNQAO-UHFFFAOYSA-N	276.948	4.304	0	40	CIAB	
CCCCOP(=O)(OCCCC)N1CCCCC1	1737415	BFOUZAPQGBSNGK-UHFFFAOYSA-N	277.345	4.214	0	40	CIAB	
CCOc1ccccc1-c1cc(=O)c2cc(C)ccc2o1	1933197	FLIRGMGUZMRAHC-UHFFFAOYSA-N	280.323	4.167	0	40	CIAB	
S=C(c1ccc(-c2ccccc2)cc1)N1CCCC1	4815982	RTLLUENHOYJJOS-UHFFFAOYSA-N	267.397	4.125	0	40	CIAB	
C[C@]1(c2ccc(F)cc2)OC(=O)c2c1ccc1ccccc21	4982891	BHHPKBQKYNWANS-LJQANCHMSA-N	292.309	4.413	0	40	CIAB	
COc1ccc(C)cc1/C=C/C(=O)Nc1cccc(C)c1C	6788938	PUKUMJXFLVMIAC-PKNBQFBNSA-N	295.382	4.272	0	40	CIAB	
O=C(Cc1ccccc1F)Nc1ccc(Cl)c(Cl)c1	6889482	QPSDODUGSWLYJX-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)c1cc2ccccc2[nH]1	7917547	SABUKARXBSATRS-UHFFFAOYSA-N	270.719	4.074	0	40	CIAB	
Clc1ccc(CNc2ccccn2)cc1Cl	8699344	NLDMHWMMTUHSTN-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
Cc1cccc(C(=O)NCCCc2ccc(Cl)cc2)c1	13673442	CWZSAYKLBLCTEG-UHFFFAOYSA-N	287.790	4.011	0	40	CIAB	
CCN(Cc1cccc(F)c1)C(=O)c1cc2ccccc2o1	14163017	XZBQTPLIBANRKM-UHFFFAOYSA-N	297.329	4.234	0	40	CIAB	
COc1ccc(C(=O)c2ccc(C(C)C)cc2)cc1F	35423911	UNGFPYZTQYHRLK-UHFFFAOYSA-N	272.319	4.189	0	40	CIAB	
Cc1cccc(Nc2cc(C)c(Br)cn2)c1	42784021	VWWROMPVXNQHDL-UHFFFAOYSA-N	277.165	4.205	0	40	CIAB	
CCc1ccc(C(=O)c2cncc3ccccc23)cc1	45028899	ABMSQXPXSWVVGU-UHFFFAOYSA-N	261.324	4.028	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H]2C[C@@H]2C)c(OCc2ccccc2)c1	55784765	UFHSCFBBSFJJBV-GOEBONIOSA-N	295.382	4.169	0	40	CIAB	
N[C@H](c1ccccc1)c1ccc(Sc2ccccc2)nc1	72225207	OXUUXMGYZLZKPZ-GOSISDBHSA-N	292.407	4.281	0	40	CIAB	
FC(F)(F)c1cccnc1CN1CCCc2ccccc21	95456984	YAMZBCSQCLADHJ-UHFFFAOYSA-N	292.304	4.053	0	40	CIAB	
C[C@@H](NCc1nc2ccccc2s1)c1ccccc1F	95939076	CIJQTMFKDSKXEK-LLVKDONJSA-N	286.375	4.286	0	40	CIAB	
CCc1ccc(CC(=O)Nc2ccc(F)c(Cl)c2)cc1	222930346	XIIBLWQARUWLSL-UHFFFAOYSA-N	291.753	4.223	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@H](C)Oc1cc(C)ccc1C(C)C	223838621	IDJFUPJZYQHRLB-GJZGRUSLSA-N	291.435	4.191	0	40	CIAB	
CC[C@H](NC(=O)NC1CCCCC1)c1ccccc1C	225758200	LQFAIIOBAARRKA-INIZCTEOSA-N	274.408	4.078	0	40	CIAB	
CC(C)c1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O	685938767	WSIUJTBHSHAUQZ-UHFFFAOYSA-N	281.330	4.458	0	40	CIAB	
Oc1cccc(OC(F)(F)C(F)(F)c2ccccc2)c1	1083810991	JOQRYFMAADFQSN-UHFFFAOYSA-N	286.224	4.156	0	40	CIAB	
CCc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(=C2CC2)C3)cc1	1776008481	HQKNGIPTBUSALQ-ROUUACIJSA-N	281.399	4.106	0	40	CIAB	
Cc1ccc(C(=O)c2cccc(CN3CCCCC3)c2)cc1	2514993	RKACTBIRTRMQLF-UHFFFAOYSA-N	293.410	4.212	0	40	CIAB	
COc1cccc(CCC(=O)c2ccc(C)cc2C)c1	2516512	FLCRPWCCERPHPJ-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cc1ccc(C(=O)CCc2cccc(C)c2C)cc1	2517422	ZENNHPKZHIDDKD-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
O=C(O)CS[C@@H](c1ccccc1)c1ccc(Cl)cc1	2641070	CXVSAFMADFFFAM-HNNXBMFYSA-N	292.787	4.247	0	40	CIAB	
CC[C@@H](C(=O)N(CC(C)C)CC(C)C)c1ccccc1	6121711	XFQSNGBRQZOZGP-QGZVFWFLSA-N	275.436	4.321	0	40	CIAB	
COCc1c(C(=O)Nc2ccccc2C)oc2ccccc12	6339314	GRBPXAPCFLTYBG-UHFFFAOYSA-N	295.338	4.140	0	40	CIAB	
O=C(O)c1cc(/C=C/c2cccc(F)c2)nc2ccccc12	6345128	GDCOSMJGYZRWLV-CMDGGOBGSA-N	293.297	4.243	0	40	CIAB	
O=C1Cc2cc(-c3csc(-c4cccs4)n3)ccc2N1	7778499	HEYPOEMLOKXCKW-UHFFFAOYSA-N	298.392	4.033	0	40	CIAB	
CC(C)[C@@H](NC(=O)c1ccc(F)cc1)c1cccs1	7924977	KKPOPAOTFGARSQ-CQSZACIVSA-N	277.364	4.014	0	40	CIAB	
C[C@H](c1ccccc1)N(C)C(=O)Nc1ccccc1F	9975561	VKLBLSWTSBDARG-GFCCVEGCSA-N	272.323	4.051	0	40	CIAB	
Cc1ccc(SCCC(=O)N2CCc3ccccc32)cc1	13669709	GSSXQNHHOOVABO-UHFFFAOYSA-N	297.423	4.067	0	40	CIAB	
CCOc1ccc(CN(C)C(=O)Nc2ccc(C)cc2)cc1	14241293	QHDDJZOLCRMZOI-UHFFFAOYSA-N	298.386	4.058	0	40	CIAB	
O=C1C[C@@H](c2cccs2)c2c(sc3c2CCCC3)N1	15084835	JFZFFDSFDBFEST-JTQLQIEISA-N	289.425	4.163	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)CCSc2ccccc2)cc1	20490697	FNYMRMARBDLVDK-HNNXBMFYSA-N	299.439	4.355	0	40	CIAB	
Cc1ccc(-c2nc(Cl)n(-c3ccc(C)cc3)n2)cc1	22125247	BCWOODSZJLOBCJ-UHFFFAOYSA-N	283.762	4.205	0	40	CIAB	
Cc1ccc([C@H](NC(=O)CCc2ccsc2)C2CC2)cc1	25161105	YLHNQSUGPSKHEQ-SFHVURJKSA-N	299.439	4.257	0	40	CIAB	
O=C(NCC1CCCC1)c1sc2ccccc2c1Cl	31985996	CPYTZIPHWIXJGX-UHFFFAOYSA-N	293.819	4.475	0	40	CIAB	
CNCc1cc(F)ccc1Oc1ccc(Cl)c(F)c1	34051295	QLVUBIIDSKNVLZ-UHFFFAOYSA-N	283.705	4.130	0	40	CIAB	
CC(C)[C@H]1C(=O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	55246706	LXVGVXNRKSJPEM-YSIASYRMSA-N	293.410	4.304	0	40	CIAB	
CCc1ccc2nc(-c3cccc(N)c3)sc2c1	62719969	AYQHGYCCSNTYPG-UHFFFAOYSA-N	254.358	4.108	0	40	CIAB	
Fc1cnc(Cl)nc1-c1ccc(Cl)c(Cl)c1	85789077	YXUTWAYNYURLRR-UHFFFAOYSA-N	277.513	4.243	0	40	CIAB	
Cc1cc(NCCCN2CCC(C)CC2)c2ccccc2n1	89583178	BBOBRKXSLMGHIT-UHFFFAOYSA-N	297.446	4.077	0	40	CIAB	
CC1(C)CCN(C(=O)CCc2ccccc2)c2ccccc21	96100826	BXDBCFPIEFBVDE-UHFFFAOYSA-N	293.410	4.334	0	40	CIAB	
Cc1cccc(CC(=O)Nc2cccc3c2CCCC3)c1	96171280	MFHZXCXYGRJJHS-UHFFFAOYSA-N	279.383	4.055	0	40	CIAB	
O=C1c2ccccc2-c2cc3ccc4nsnc4c3cc21	96190093	QHJIWIOQOYPHNS-UHFFFAOYSA-N	288.331	4.056	0	40	CIAB	
C[C@@H]1[C@H]2[C@H]3CC[C@@H]4C5[C@H]6CC[C@H]7[C@@H]6[C@@H]6[C@@H]([C@@H]2[C@H]([C@@H]43)C56C)[C@H]17	104294910	SXQZLBASTILVMW-JVWFYHOHSA-N	280.455	4.309	0	40	CIAB	
CC(C)(C)CC(=O)c1ccc(OC(F)(F)F)cc1	202952913	TYVSPBWVTBNQTO-UHFFFAOYSA-N	260.255	4.204	0	40	CIAB	
Cc1ccc(C)c(CC(=O)N[C@H](C)c2ccc(C)c(C)c2)c1	219276951	YSFFUVMWMFZGMN-QGZVFWFLSA-N	295.426	4.340	0	40	CIAB	
Cc1ccc2c(c1)[C@H](C)CC(C)(C)N2[C@@H](C(=O)O)C(C)C	223209889	XAPGRDQWVUOTJH-CZUORRHYSA-N	289.419	4.196	0	40	CIAB	
CCc1ccc(/C=C2\C(=O)N(CC)c3ccccc32)s1	409116531	JFLAAUJMWNZCSB-PTNGSMBKSA-N	283.396	4.218	0	40	CIAB	
CC(=O)Nc1ccccc1SCc1ccc(F)cc1	409181888	GLSKQGOWYPPGKV-UHFFFAOYSA-N	275.348	4.076	0	40	CIAB	
Cc1nc2ccc(Br)cc2c2c1C[C@@H](C)S2	290706	ZRRJLAAHPYGTEN-SSDOTTSWSA-N	294.217	4.342	0	40	CIAB	
Cc1ccccc1C(=O)Oc1ccc2ccc(O)cc2c1	365203	QLYROIVNQAXKHL-UHFFFAOYSA-N	278.307	4.073	0	40	CIAB	
CCC[C@@H](C)C(=O)Nc1cccc(C(F)(F)F)c1	2168706	HZSKDVJCJDLPLQ-SECBINFHSA-N	259.271	4.080	0	40	CIAB	in-vitro
O=C(CC1CCCC1)N(c1nccs1)C1CCCCC1	3287480	RVWSFMGPKMFYMN-UHFFFAOYSA-N	292.448	4.389	0	40	CIAB	
O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21	3921438	WUBNJKMFYXGQDB-UHFFFAOYSA-N	286.330	4.149	0	40	CIAB	
Cc1ccccc1OCCCCCN1CCC(C)CC1	5700008	SMOGNHKXSFEBRP-UHFFFAOYSA-N	275.436	4.276	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cccc(F)c2)cc1F	7350805	BGMNYORCEKMSHF-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
CC[C@H](C)[C@H](C(=O)NCc1ccccc1F)c1ccccc1	7754453	FSBYTNBBJBBLCQ-KSSFIOAISA-N	299.389	4.272	0	40	CIAB	
CSCc1ccc(C(=O)Nc2ccccc2Cl)o1	10109414	DIJQYPLJOYUOLR-UHFFFAOYSA-N	281.764	4.048	0	40	CIAB	
CC(C)c1ccc(CCC(=O)N2CCc3ccccc32)cc1	10338866	KDEZLAKREXOKGW-UHFFFAOYSA-N	293.410	4.332	0	40	CIAB	
Cc1ccc(OCc2n[nH]c(-c3ccc(Cl)cc3)n2)cc1	13110690	OMKGFMGMJNGRRO-UHFFFAOYSA-N	299.761	4.013	0	40	CIAB	
CCOC(=O)c1ccc(Nc2ccnc3ccccc23)cc1	26507717	ZDDGRMZJSWXAKM-UHFFFAOYSA-N	292.338	4.155	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(C)n(C3CC3)c2C)c(C)c1	29485159	OWIZTIHNVUYFPH-UHFFFAOYSA-N	282.387	4.309	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)Nc1ccccc1S	31791483	KGYSMDMQWNQDMR-UHFFFAOYSA-N	278.764	4.273	0	40	CIAB	
Cc1ccc(C)c(C(=O)c2ccccc2Br)c1	34976449	ZDKFVCWBNQDTNN-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
C[C@H](NCc1nccs1)c1ccc(Cl)cc1Cl	41011813	KKVFUHDWCPLPBC-QMMMGPOBSA-N	287.215	4.301	0	40	CIAB	
CC1(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCCC1	60620622	ZTMRXSKNKCJFQL-UHFFFAOYSA-N	287.281	4.104	0	40	CIAB	
Cc1ccc(Cn2ccc(-c3ccc(F)cc3)n2)cc1	78467461	XCNXQJLHWFKSMW-UHFFFAOYSA-N	266.319	4.046	0	40	CIAB	
Cc1ccc(CN[C@@H](CSC(F)(F)F)C(C)C)cc1	95918285	ZFFNJJJTNTUQSD-ZDUSSCGKSA-N	291.382	4.362	0	40	CIAB	
COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1	96124491	RBRFSMAAMAVDSY-UHFFFAOYSA-N	272.329	4.155	0	40	CIAB	
Cc1ccc(C)c(C(=O)NC(C)(C)CC(C)(C)C)c1	105666578	BECQOJVEGDPCHT-UHFFFAOYSA-N	261.409	4.248	0	40	CIAB	
CC(C)C[C@H](N)C1(c2cccc(Br)c2)CCC1	1772714978	MZQSWMXWGDLATP-AWEZNQCLSA-N	296.252	4.244	0	40	CIAB	
CC(C)NC(=O)c1cc(-c2ccccc2)nc2ccccc12	117136	ZBNVJQHJZRAMNA-UHFFFAOYSA-N	290.366	4.040	0	40	CIAB	
COc1ccc2c(C)c(C(=O)c3ccc(F)cc3)oc2c1	1385013	BRHDTAKFEDZTHE-UHFFFAOYSA-N	284.286	4.120	0	40	CIAB	
CCN(CC)CCC[C@H](C)Nc1ccc2ccccc2n1	1733776	GEQQWZVVWXHOCJ-HNNXBMFYSA-N	285.435	4.157	0	40	CIAB	
O=C(Nc1ccccc1)c1cc(-c2ccccc2Cl)no1	4060161	YGOUZPYDZRKDKR-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1C[C@H]2CC[C@@H]1C2	4975573	MYAZRXOACQVDBY-CWSCBRNRSA-N	283.293	4.080	0	40	CIAB	
Cc1ccc(-c2nnc(SCc3ccccn3)o2)cc1C	9220762	YRNVTGYDJXLBRB-UHFFFAOYSA-N	297.383	4.041	0	40	CIAB	
O=C(/C=C/c1cc(Cl)ccc1Cl)NC1CCCC1	12607634	NGBQZNMIMMULIF-VMPITWQZSA-N	284.186	4.065	0	40	CIAB	
Cc1cc(Nc2ccc(F)cc2)nc(-c2ccccc2O)n1	13126816	USNQRKSMGGJUMX-UHFFFAOYSA-N	295.317	4.040	0	40	CIAB	
Cc1cccc(-c2nc(-c3ccc(O)cc3O)cs2)c1	14187017	ALMGXBIRFJBCFC-UHFFFAOYSA-N	283.352	4.197	0	40	CIAB	
Clc1ccccc1C(N1CCCCC1)N1CCCCC1	19319635	JHVCQIAKEPKKMP-UHFFFAOYSA-N	292.854	4.310	0	40	CIAB	
c1ccc([C@@H]2CNCc3c2ccc2ccccc32)cc1	19911604	AJTPQUQBGRYBEE-SFHVURJKSA-N	259.352	4.075	0	40	CIAB	
CC(C)[C@H](C)N[C@H](C)c1ccc(Br)cc1	20523306	ZLDFRHYSKSVRAJ-WDEREUQCSA-N	270.214	4.144	0	40	CIAB	
O=C(Nc1ccc(F)cc1Cl)c1ccc(F)c(F)c1	22566013	MQQBTAFJWBDCLI-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
O=C(N[C@@H](c1ccccc1)c1cccs1)[C@@H]1CC=CCC1	23040733	YNQPHBJPSVYAED-WBVHZDCISA-N	297.423	4.310	0	40	CIAB	
O=C(CC(F)(F)F)c1ccc(Cl)c(Cl)c1	36379705	RTAWBKNXBDIGNK-UHFFFAOYSA-N	257.038	4.129	0	40	CIAB	in-vitro
CCC(=O)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1	69487434	NSISCMAQTYILST-ZDUSSCGKSA-N	285.309	4.169	0	40	CIAB	
CCc1ccc(C(=O)c2cccc(F)c2Cl)cc1	89064249	WNMRFERTMKWLLS-UHFFFAOYSA-N	262.711	4.273	0	40	CIAB	
Fc1ccccc1COc1cccc(C(F)(F)F)c1	95733696	GWKQUCSEYMBKBY-UHFFFAOYSA-N	270.225	4.424	0	40	CIAB	
CC(C)C[C@H](N)C1(c2c(F)cccc2Cl)CCC1	1772714974	MXNWFMSNHNHXPR-ZDUSSCGKSA-N	269.791	4.274	0	40	CIAB	
O=C(/C=C/c1ccco1)Nc1nc(-c2ccccc2)cs1	81532	YIIRFQMKDHEBDI-CMDGGOBGSA-N	296.351	4.055	0	40	CIAB	aggregator
Clc1ccccc1-c1nnc2n1-c1ccccc1SC2	160225	RMZOINQYAQFFIZ-UHFFFAOYSA-N	299.786	4.193	0	40	CIAB	
C=C1c2cc(C)c(C)cc2NC(=O)N1c1ccc(OC)cc1	508267	QFXXYTCUULUDJR-UHFFFAOYSA-N	294.354	4.335	0	40	CIAB	
Cc1ccccc1[C@H]1CC(=O)c2ccccc2[C@@H]1C	1691197	HUFUMEYHWHDBLU-GUYCJALGSA-N	250.341	4.469	0	40	CIAB	
CC[C@@H](C)c1cc(CN(C)C)cc([C@H](C)CC)c1O	1737450	ABNHYWYMPDTOFQ-CHWSQXEVSA-N	263.425	4.481	0	40	CIAB	
CC[C@H]1C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C1(C)C	3172149	KAVUZQCUMZWPBH-KBPBESRZSA-N	293.838	4.419	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccc(C)cc2Cl)c1	3432173	JLWWBSIBZAAOOY-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1	3514968	UJITWFTVCQNJIC-LBPRGKRZSA-N	289.762	4.054	0	40	CIAB	
Cc1ccccc1C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2	4613985	ZYAOAOKHWLPAIS-KMYSJOAASA-N	297.442	4.330	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)[C@H]1[C@H]2CCCCC=C[C@@H]21	4664164	KTFMSXHNTBBWAF-SOUVJXGZSA-N	275.779	4.271	0	40	CIAB	
C[C@]12CCc3c(ccc4cc(O)ccc34)[C@H]1CC[C@@]2(C)O	5048691	FQMQOMRDADWGJJ-CEXWTWQISA-N	282.383	4.126	0	40	CIAB	
Cc1ccc2c(c1C)NC(=O)C[C@H]2c1cccc(F)c1F	6820199	RZSIVRYPHQPFCD-ZDUSSCGKSA-N	287.309	4.056	0	40	CIAB	
CCOc1ccc(C(=O)O)cc1/C=N/c1ccc(C)c(C)c1	6963862	ATNONZNMEGHGOB-YBFXNURJSA-N	297.354	4.151	0	40	CIAB	
Cc1ccc(-c2nc(NC3CC3)sc2C)cc1C	7274582	HUFHMLBLWWIDII-UHFFFAOYSA-N	258.390	4.310	0	40	CIAB	
O=C(Oc1ccc2oc3c(c2c1)CCCC3)C1CCC1	7408540	NBRNWWBDLSIAKR-UHFFFAOYSA-N	270.328	4.017	0	40	CIAB	
Cc1cc(NC(=O)[C@@H]2CC=CCC2)ccc1Br	7969034	UDLQDYKVFRMXQI-LLVKDONJSA-N	294.192	4.052	0	40	CIAB	
COc1cc(CNC2CCCCCC2)cc(Cl)c1OC	8469855	ICLNYUIOZAQWEL-UHFFFAOYSA-N	297.826	4.170	0	40	CIAB	
CCc1cccc(C)c1NC(=O)[C@H](C)Oc1ccccc1C	12137009	JLUVTAYSNPWMKO-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
O=C(Oc1ccc(Cl)cc1)c1ccc2ncsc2c1	20836848	VCPYIXJZNXNPMZ-UHFFFAOYSA-N	289.743	4.169	0	40	CIAB	
CCCCN(CC)C(=O)c1cccc2c(C)c(C)[nH]c12	24651386	GMMHRGAXJWGINF-UHFFFAOYSA-N	272.392	4.047	0	40	CIAB	
C[C@@H](NC(=O)c1sccc1-n1cccc1)c1ccccc1	25150106	OQYFDELQTKUJHV-CYBMUJFWSA-N	296.395	4.030	0	40	CIAB	
O=C(O)c1ccccc1Nc1ccc(Cl)c(Cl)c1	28260151	GAQNKCAJXIRASZ-UHFFFAOYSA-N	282.126	4.435	0	40	CIAB	
O=Cc1cccc(-c2ccc(F)c(C(F)(F)F)c2)c1	39320164	LTIXGHREVBIYDW-UHFFFAOYSA-N	268.209	4.324	0	40	CIAB	
COc1ccc([C@@H](O)c2ccc(Cl)cc2Cl)cc1	40244102	FFGLSHWBBKCCQJ-CQSZACIVSA-N	283.154	4.084	0	40	CIAB	
CC(C)(CC(=O)O)CC(=O)c1ccc(C(C)(C)C)cc1	61824671	FYIVWWMGHVTENT-UHFFFAOYSA-N	276.376	4.058	0	40	CIAB	
CCc1ccc([C@@H]2COc3cc(Cl)ccc3N2)cc1	96531242	WSUGCTDTJNQWMP-HNNXBMFYSA-N	273.763	4.448	0	40	CIAB	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1cc(Cl)ccc1F	102416185	SAAIXZPHZCVAFA-GARJFASQSA-N	281.758	4.244	0	40	CIAB	
CC1=Nc2ccccc2N=C2CC(C)(C)CC(O)=C12	102601473	LTYXPRAZJCWJQC-UHFFFAOYSA-N	254.333	4.497	0	40	CIAB	
C[C@@H](NC(=O)CCCc1cccs1)[C@@H]1C[C@@H]2CC[C@@H]1C2	102999301	HDOBXSILQFAEFC-KQTLUZQSSA-N	291.460	4.012	0	40	CIAB	
Cc1ccccc1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2	104080728	JWIVDDHBKXKQGK-KDOFPFPSSA-N	271.404	4.036	0	40	CIAB	
C[C@H](NC(=O)c1c(F)cccc1Cl)[C@H]1C[C@H]2CC[C@H]1C2	105120246	LTGSXHRMQRWXAE-FIQHERPVSA-N	295.785	4.034	0	40	CIAB	
CC(C)(Br)c1ccc(Br)cc1	137479385	NVMIYDBGCPGZRQ-UHFFFAOYSA-N	277.987	4.079	0	40	CIAB	
CC[C@@H](NC(=S)Nc1ccc(C)cn1)c1ccc(C)cc1	225486202	MTHNVHCYHKLURN-OAHLLOKOSA-N	299.443	4.136	0	40	CIAB	
Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(=CC2CC2)C3)cc1F	1776008680	MAJBHRRLUCNHBN-IRXDYDNUSA-N	299.389	4.238	0	40	CIAB	
Clc1ccc(-n2nc3ccccc3c2Cl)cc1	159367	HBRHFXIYYQCUPG-UHFFFAOYSA-N	263.127	4.332	0	40	CIAB	
CN[C@@H](Cc1ccccc1)c1ccc2c(c1)CCCC2	1668766	GLWNFADUKHIXNU-IBGZPJMESA-N	265.400	4.069	0	40	CIAB	
CCOC(=O)c1c(-c2ccccc2)n2c3c(cccc13)CC2	1721214	GDFSINGQPPDJID-UHFFFAOYSA-N	291.350	4.041	0	40	CIAB	
CC(C)C(=O)Nc1nc2c(Cl)ccc(Cl)c2s1	2713945	OIMQEMDTQMVMEW-UHFFFAOYSA-N	289.187	4.198	0	40	CIAB	
c1ccc([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)cc1	4450235	NNBCJSIAXXSBNX-RYQLBKOJSA-N	265.356	4.321	0	40	CIAB	
CCn1cc(NC(=O)Nc2ccccc2F)c2ccccc21	5266126	GWRIUTSACPIOMW-UHFFFAOYSA-N	297.333	4.444	0	40	CIAB	
Cc1ccc(CSc2nc(-c3ccc(C)cc3)n[nH]2)cc1	6233848	PSCHRGBTDQHGIU-UHFFFAOYSA-N	295.411	4.381	0	40	CIAB	
Cc1ccc(CNc2nc(Cl)nc3ccccc23)cc1	11756125	PDGFZWNPWTUGHR-UHFFFAOYSA-N	283.762	4.204	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=O)N[C@@H](C)c1ccccc1	12897195	UYDGJGLBZGLOBN-LSDHHAIUSA-N	282.387	4.116	0	40	CIAB	
CC(C)c1ccccc1Nc1ccccc1C(=O)O	21995266	KZXWOHADDPYBFJ-UHFFFAOYSA-N	255.317	4.252	0	40	CIAB	
Nc1sc(-c2ccccc2)nc1-c1ccccc1	35681847	VJLYXPHXQXJPHM-UHFFFAOYSA-N	252.342	4.059	0	40	CIAB	
Cc1cc(C(=O)N2c3ccccc3C[C@H]2C)c(C)n1C(C)C	40159832	QPLOCGIXXFTCJS-CYBMUJFWSA-N	296.414	4.277	0	40	CIAB	
CCOc1ccc(NCc2ccc(O)c(Cl)c2)cc1	43476669	OPMAGFDQOBMJED-UHFFFAOYSA-N	277.751	4.056	0	40	CIAB	
CCCc1ccc(C(=O)COCc2ccccc2)cc1	50159263	GMUARVKHAPHFCH-UHFFFAOYSA-N	268.356	4.039	0	40	CIAB	
Cc1nc(-c2ccc(NC(=O)CC3CCCC3)cc2)oc1C	65104445	KLPDGCPKPRIAFI-UHFFFAOYSA-N	298.386	4.477	0	40	CIAB	
CCCCNc1ccc([C@@H]2CCCCN2C(C)C)cn1	72213678	WWWOZXIEBMBIRP-INIZCTEOSA-N	275.440	4.229	0	40	CIAB	
CCCc1nc(C)sc1C(=O)Nc1cccc2[nH]ccc12	72404263	XAJIUVUFQJAWKW-UHFFFAOYSA-N	299.399	4.138	0	40	CIAB	
O=C(c1cc(F)c(F)c(F)c1)c1c(F)cccc1Cl	95917351	YHEXPMSYNGYTNF-UHFFFAOYSA-N	288.627	4.127	0	40	CIAB	
c1ccc(-c2nc(CSCc3ccco3)cs2)nc1	97027777	YKXSYFKVAHAXBO-UHFFFAOYSA-N	288.397	4.232	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)[C@H]1C[C@@H]2CC[C@@H]1C2	102025525	VQRWDUMGQKOVHE-UTUOFQBUSA-N	263.768	4.023	0	40	CIAB	
CC(=O)O[C@]1(C)CC[C@H]2C(C)(C)[C@H]3C[C@]21CC[C@@H]3C	200271826	OETMLOBORLMQPE-UMCUTINXSA-N	264.409	4.181	0	40	CIAB	
CCSc1ccccc1C(=O)NCC1CCCCC1	224640202	KXEGZYUEZXOQKK-UHFFFAOYSA-N	277.433	4.109	0	40	CIAB	
O=C(NCC1=CCCCC1)C1(c2ccccc2)CCCC1	225100218	OJZYSFMEJLDTAE-UHFFFAOYSA-N	283.415	4.115	0	40	CIAB	
CCNc1ccc(N2CCC(C)CC2)c(Cl)c1	226285038	DKWFZVSXPZPRJP-UHFFFAOYSA-N	252.789	4.008	0	40	CIAB	
Clc1csc2cc(I)ccc12	228949256	FFELECCRBSDSTI-UHFFFAOYSA-N	294.544	4.159	0	40	CIAB	
O=C(c1ccc(F)cc1Cl)C(Cl)(Cl)Cl	306474449	WESXHHWJMYXPFF-UHFFFAOYSA-N	275.921	4.032	0	40	CIAB	
Cc1cc(Br)cc(C)c1C(=O)C(F)(F)Cl	389374044	NKZSVCAJZUNUQP-UHFFFAOYSA-N	297.526	4.080	0	40	CIAB	
COc1ccc(Oc2ccc(C(=O)c3ccco3)cc2)cc1	408617509	CMYHVQVGIGHNHT-UHFFFAOYSA-N	294.306	4.312	0	40	CIAB	
Cc1cc(-c2c[nH]c3ncccc23)nc2cc(F)ccc12	543117487	JAMGKYFPWVZCPD-UHFFFAOYSA-N	277.302	4.226	0	40	CIAB	
CCc1cc(C(=O)COc2ccccc2)ccc1Cl	575243219	ZEJREGUELNZESD-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
CC(=O)c1cccc(OC(=O)c2ccc(C(C)(C)C)cc2)c1	298333	DHBWVRQHKKWELV-UHFFFAOYSA-N	296.366	4.406	0	40	CIAB	
Cc1ccc(NC(=O)[C@]23CC[C@](C)(C(=O)C2)C3(C)C)cc1C	352753	PPRBFUQOCGMLES-MOPGFXCFSA-N	299.414	4.027	0	40	CIAB	
Cc1ccc2oc(=O)c(-c3nc4ccccc4s3)cc2c1	424593	VFNKZVAKUYUDIA-UHFFFAOYSA-N	293.347	4.378	0	40	CIAB	
Clc1ccc(CSc2nnc(-c3ccco3)o2)cc1	574183	WWHYWNDHBOVYEF-UHFFFAOYSA-N	292.747	4.275	0	40	CIAB	
C[C@@H](NC(=S)Nc1ccc(Cl)cc1)c1ccccc1	1404543	SJPVDSFOTQZLMK-LLVKDONJSA-N	290.819	4.388	0	40	CIAB	biogenic
O=C(O)c1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1	1420548	PJLAQXDJHWXDNA-UHFFFAOYSA-N	288.306	4.081	0	40	CIAB	
O[C@@H]1c2cccn2-c2ccccc2S[C@@H]1c1ccccc1	1588308	GTFDCJZEPWQLGS-QZTJIDSGSA-N	293.391	4.358	0	40	CIAB	
CCCCNc1ncnc2sc3c(c12)CC[C@H](C)C3	1972856	GOMFMBKGUKELKH-JTQLQIEISA-N	275.421	4.028	0	40	CIAB	
N[C@@H]1CC[C@@](c2ccccc2)(c2ccc(Cl)cc2)C1	3601875	PBXXNPPLSKOFEY-IAGOWNOFSA-N	271.791	4.137	0	40	CIAB	
c1ccc2sc(-c3ccnc(-n4cccc4)n3)cc2c1	4088693	MORDJYRKBMKEPA-UHFFFAOYSA-N	277.352	4.149	0	40	CIAB	
Cc1ccccc1C(=O)Nc1nc2c(C)ccc(C)c2s1	4331286	PQVMIUUJILHURE-UHFFFAOYSA-N	296.395	4.474	0	40	CIAB	
C[C@@]12C=CC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2	6067718	CRMOMCHYBNOFIV-BDXSIMOUSA-N	254.373	4.414	0	40	CIAB	in-vitro
CC(C)CCC[C@H](C)Nc1ncnc2sccc12	6541625	HCSNPIOVATZCMA-NSHDSACASA-N	263.410	4.318	0	40	CIAB	
CCc1ccc(NC(=O)c2ccc(N3CCCC3)cc2)cc1	7382755	ZCKQXSFOQJRXCD-UHFFFAOYSA-N	294.398	4.102	0	40	CIAB	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc3cc[nH]c3c2)C1	9134830	MGXIIXQIKRNOLY-DNVCBOLYSA-N	296.414	4.209	0	40	CIAB	
CSc1cccc(NC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)c1	13320115	CGBFYLYZWVRGCI-XUJVJEKNSA-N	292.448	4.355	0	40	CIAB	
O=C(NCC1CCCCC1)Nc1cccc(Cl)c1	13493706	VVQOIWWCICBJCG-UHFFFAOYSA-N	266.772	4.042	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)CCc2ccccc2)c(C)c1	20039923	JLBVGCZGRAPAAK-MRXNPFEDSA-N	281.399	4.113	0	40	CIAB	
CC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	27750611	DRXTWWBPHQKBQH-UHFFFAOYSA-N	296.757	4.395	0	40	CIAB	
Cc1nc(CNc2ccccc2C(C)(C)C)cs1	35039761	ABJKAFLXXLDGLF-UHFFFAOYSA-N	260.406	4.361	0	40	CIAB	
Fc1ccc(OCc2cccc(Br)c2)cc1	42205738	SIMWHUMRFKHJCZ-UHFFFAOYSA-N	281.124	4.167	0	40	CIAB	
Fc1ccc(OCc2ccc(Br)cc2)c(F)c1	42238246	KWCKCFRZEKGGGD-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
CC(C)Oc1ccccc1[C@@H](C)NC(=O)C[C@@H]1C=CCC1	48324438	OWHQJSLUHKOPHQ-HUUCEWRRSA-N	287.403	4.007	0	40	CIAB	
O=C(CCN1CCCCCCC1)c1ccc(Cl)cc1	53974317	GREKGEHFZCRANO-UHFFFAOYSA-N	279.811	4.179	0	40	CIAB	in-vitro
O=C(/C=C/c1cccc2ccccc12)Nc1ccc(O)cc1	60481619	NPGYGFCTGJXHSS-MDWZMJQESA-N	289.334	4.197	0	40	CIAB	
CCCCN1CCCC[C@H]1c1cccnc1NCCC	72213159	UYZGDBCKWJBGJT-INIZCTEOSA-N	275.440	4.231	0	40	CIAB	
Cc1ccc(C(=O)NCc2ccc(C(C)C)cc2)cc1	72331487	UFVYPTWHTRETTA-UHFFFAOYSA-N	267.372	4.048	0	40	CIAB	
Cc1ccc(-c2noc(-c3ccnc(Cl)c3)n2)cc1C	89262815	JLWFCZDVFJJVNW-UHFFFAOYSA-N	285.734	4.069	0	40	CIAB	
CSc1ccc(C(=O)c2ccc(Cl)c(F)c2)cc1	95916261	QZEXVIXTUQBOGZ-UHFFFAOYSA-N	280.751	4.432	0	40	CIAB	
O=C(c1cccc(Cl)c1)c1cccc(F)c1Cl	95916612	PEIASCFGSBFBCC-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
C[C@@H](CSC(F)(F)F)NCc1ccc(Cl)cc1	95918362	WRFLMMWWESYABX-QMMMGPOBSA-N	283.746	4.071	0	40	CIAB	
Brc1ccc2c(ccn2-c2ccccc2)c1	142805321	ASOVBFDJDGPYJS-UHFFFAOYSA-N	272.145	4.393	0	40	CIAB	
C[C@H](N[C@@H]1CC[C@@H]1OCc1ccccc1)c1ccccc1	219688468	LBJFLPLSCBFROU-IPELMVKDSA-N	281.399	4.085	0	40	CIAB	
Cc1ccc2nc(C)cc(NCc3ccco3)c2c1	120800	TZTDPIYWBVXOQV-UHFFFAOYSA-N	252.317	4.057	0	40	CIAB	
O=C(Cc1cccs1)Nc1ccc(SC(F)F)cc1	121525	YENRYWFSYFNNFU-UHFFFAOYSA-N	299.367	4.244	0	40	CIAB	
CC1(C)C[C@@H]2C[C@@](C)(CN2c2ncnc3ccccc23)C1	132611	QWBIZNDBLRAIKV-FZKQIMNGSA-N	281.403	4.035	0	40	CIAB	
Cc1ccc(-c2noc(CNc3cc(C)cc(C)c3)n2)cc1	203386	VIIFDSNAFWTBRV-UHFFFAOYSA-N	293.370	4.274	0	40	CIAB	
Cc1sc(Cc2ccccc2)nc1-c1ccc(N)cc1	1563991	ZCJKZKIYGQUOPI-UHFFFAOYSA-N	280.396	4.292	0	40	CIAB	
C[C@H]1CCc2sc(C(=O)N3CCc4ccccc43)cc2C1	3455994	PULIZVROCRVBJG-LBPRGKRZSA-N	297.423	4.076	0	40	CIAB	
Cc1c(-c2ccccc2)[nH]c2cc(Cl)ccc2c1=O	5503703	KGJFHFHVLMPARI-UHFFFAOYSA-N	269.731	4.157	0	40	CIAB	
CCCN(CCC)C[C@@H](O)c1ccc2c3c(cccc13)CC2	5554940	IYBOZZUIHABJFI-LJQANCHMSA-N	297.442	4.094	0	40	CIAB	
Cc1cc(C(=O)OCc2ccc(-c3ccccc3)cc2)on1	5565944	VVINSIKWNYIATO-UHFFFAOYSA-N	293.322	4.007	0	40	CIAB	
Cc1cc2c(c(C)n1)C(=O)c1c-2ccc2ccccc12	6233362	CFYVUZUMIGFTEW-UHFFFAOYSA-N	259.308	4.063	0	40	CIAB	
Cc1ccc(C)c(C(=O)CCC(=O)Nc2ccccc2C)c1	8207296	MTQGJVBQEAUGGT-UHFFFAOYSA-N	295.382	4.213	0	40	CIAB	
O=C(CCC(=O)c1cccs1)Nc1ccc(Cl)cc1	8288632	VYPDUYRCGFGGJJ-UHFFFAOYSA-N	293.775	4.003	0	40	CIAB	
CCCCOc1ccccc1C(=O)Nc1ccc(F)cc1	14031980	VSWIAFIVCXZAGW-UHFFFAOYSA-N	287.334	4.257	0	40	CIAB	
O=C(c1ccccc1Cl)N1CCC[C@H]1c1ccsc1	32931109	RCJKOACFTFBPFV-AWEZNQCLSA-N	291.803	4.379	0	40	CIAB	
CC(C)CN(C)C(=O)Nc1ccccc1C(C)(C)C	49459087	YIHAKWHDOCKHSP-UHFFFAOYSA-N	262.397	4.104	0	40	CIAB	
Cc1ccnc(NCc2ccccc2C(F)(F)F)c1	57997985	ZQRDVKMTPASVAU-UHFFFAOYSA-N	266.266	4.021	0	40	CIAB	
Cc1ccc(N2Cc3ccc(Br)cc3C2)cc1	59503626	VCIZAEFZKATZIR-UHFFFAOYSA-N	288.188	4.278	0	40	CIAB	
CCOc1ccc(C(=O)c2ccc(F)c(Cl)c2)cc1	62791731	BMMVFDUANCZGQK-UHFFFAOYSA-N	278.710	4.109	0	40	CIAB	
Cc1c(F)cccc1NC(=S)Nc1ccccc1F	71326002	GATMYPQELLTAFV-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
C[C@@]12C[C@H](Sc3ccccc3N1)c1ccccc1O2	103131954	BQTQFFNTULIAGG-JKSUJKDBSA-N	269.369	4.444	0	40	CIAB	
C[C@H](NC(=O)c1c(F)cccc1Cl)[C@@H]1C[C@H]2CC[C@H]1C2	105120234	LTGSXHRMQRWXAE-BJDJZHNGSA-N	295.785	4.034	0	40	CIAB	
CC[C@H](C(=O)c1cccc(OC)c1)c1ccccc1	164051682	KJJIBLVEMYMVCB-INIZCTEOSA-N	254.329	4.072	0	40	CIAB	
CCc1noc(C)c1CNc1c(F)cccc1NC(C)C	195553234	DYTXSZZWPIWXRF-UHFFFAOYSA-N	291.370	4.117	0	40	CIAB	
O=C(c1ccccc1)N1CCS[C@H](c2ccccc2)CC1	211140344	HIJDHALQGAEZNX-KRWDZBQOSA-N	297.423	4.007	0	40	CIAB	
CCCOc1ccc2c(c1)c(C(C)=O)c(C)n2CCC	223772884	LHAHDHWSRGEQRS-UHFFFAOYSA-N	273.376	4.351	0	40	CIAB	
CCC(CC)NC(=O)CCc1ccc(Cl)cc1Cl	225380307	QNZJCBHJGDKSTE-UHFFFAOYSA-N	288.218	4.231	0	40	CIAB	
FC(F)(F)c1ccc(N2CCCC2)c(-n2cccc2)c1	226245297	NOEZZFFMIYLZDH-UHFFFAOYSA-N	280.293	4.096	0	40	CIAB	
CCOC(=O)CCCC(=O)c1c(C)ccc2ccccc12	575358633	XFDFWEMKJKBPDF-UHFFFAOYSA-N	284.355	4.064	0	40	CIAB	
CCCCOc1ccccc1-c1nc(O)c2ccccc2n1	575410832	DYIWDLWKJWNHAM-UHFFFAOYSA-N	294.354	4.181	0	40	CIAB	
CC[C@@H](c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O	478	KHLJKRBMZVNZOC-INIZCTEOSA-N	286.371	4.453	0	40	CIAB	biogenic,in-man
NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	1884684	WHKQPTLEJWMAQS-UHFFFAOYSA-N	293.364	4.053	0	40	CIAB	
Cc1ccc(COC(=O)c2ccccc2Cl)cc1	1961821	UXQATNLPPAYMHH-UHFFFAOYSA-N	260.720	4.005	0	40	CIAB	
O=C(CCC1OCCCO1)c1ccc(-c2ccccc2)cc1	2581258	NBXMKZZJQQOWRK-UHFFFAOYSA-N	296.366	4.080	0	40	CIAB	
CC(C)Cc1ccc([C@@H](C)C(=O)NC2CCCCC2)cc1	3154932	ZRLQFPPFDBXXHU-OAHLLOKOSA-N	287.447	4.438	0	40	CIAB	
Clc1ccc(/C=C/c2ncc3ccccn23)cc1	4032315	COQXSRCZXFNFBG-RMKNXTFCSA-N	254.720	4.158	0	40	CIAB	
COc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1	5798443	RAVKFUCSLSMXDQ-UHFFFAOYSA-N	292.791	4.158	0	40	CIAB	
Cc1ccc(NC(=S)NCCC2=CCCCC2)cc1C	7517253	XXASXNGFKAZAGO-UHFFFAOYSA-N	288.460	4.480	0	40	CIAB	
C[C@H](NC(=O)c1ccccc1F)c1cc2ccccc2o1	8239706	SFQLNWBYBJMXSG-NSHDSACASA-N	283.302	4.063	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2ccc3oc(C)nc3c2)c1	12750387	KRRYTIDRDCXVID-UHFFFAOYSA-N	280.327	4.005	0	40	CIAB	
CCCCOc1ccccc1NCc1ccccc1OC	19738485	CYMLGPDRIGOAPP-UHFFFAOYSA-N	285.387	4.486	0	40	CIAB	
O=C(O)c1ccc(-c2ccc(OC(F)(F)F)cc2)s1	20432676	SBZXAJFNJZPCHU-UHFFFAOYSA-N	288.246	4.012	0	40	CIAB	in-vitro
Cc1cc(C)cc(OC(=O)c2cc(-c3ccccc3)on2)c1	21785926	MEQGPIUGAYCOLX-UHFFFAOYSA-N	293.322	4.178	0	40	CIAB	
Fc1ccccc1-c1ccc(S)nc1C(F)(F)F	47204712	LSQJMHDEIJUUTI-UHFFFAOYSA-N	273.254	4.195	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cccc(F)c2C)c(F)c1	51354548	OWHCLNUGKOKUSE-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
CCCCc1nc(C)c(C(=O)NC(C)(C)CCC)s1	65041439	POOFFICPCPZVAT-UHFFFAOYSA-N	282.453	4.103	0	40	CIAB	
CCCCN1CCC[C@H]1c1cccnc1N1CCCCC1	72216108	KJZBDSAABOERGZ-KRWDZBQOSA-N	287.451	4.009	0	40	CIAB	
Cc1[nH]c2ccc(-c3ccccc3)cc2c1CCCN	82622816	YZQHGNYPLPXHEA-UHFFFAOYSA-N	264.372	4.035	0	40	CIAB	
Fc1cccc(-c2ccc3c(Cl)nccc3n2)c1	96510320	SFHPSPGLBYXXNX-UHFFFAOYSA-N	258.683	4.089	0	40	CIAB	
O=C(c1ccc(Br)c(C(F)(F)F)c1)C1CC1	166519323	JTSXOUZAXWWJQU-UHFFFAOYSA-N	293.082	4.061	0	40	CIAB	
CC[C@H](NC(=O)Cc1cccc(Cl)c1)c1ccccc1	224393383	MQMYVVFMJHOYRT-INIZCTEOSA-N	287.790	4.150	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1F)NCCC1=CCCCC1	224955399	NOCXJLMEXBCVJQ-UHFFFAOYSA-N	295.785	4.028	0	40	CIAB	
Cc1ccc(S[C@@H](Cc2cccc(C)c2)C(=O)O)cc1	225018941	SNOZEECAKMFZEV-INIZCTEOSA-N	286.396	4.091	0	40	CIAB	
CC[C@H](NC(=S)Nc1ccc(C)cn1)c1ccc(C)cc1	225486234	MTHNVHCYHKLURN-HNNXBMFYSA-N	299.443	4.136	0	40	CIAB	
CCO[C@](C)(CC)C(=O)Nc1ccc(O[C@H](C)CC)cc1	225649352	SNDGPOCBTQIUEU-CXAGYDPISA-N	293.407	4.008	0	40	CIAB	
Cc1cccc(-c2ccc3c(c2)C2(CCOCC2)CN3)c1	1239488589	FBWRZXKTBVOWRG-UHFFFAOYSA-N	279.383	4.136	0	40	CIAB	
O=C(Nc1ccc(F)c(Cl)c1)Oc1ccccc1	133295	UYMCNKBLWIZQGB-UHFFFAOYSA-N	265.671	4.090	0	40	CIAB	
CC[C@@H](C)c1ccccc1NS(=O)(=O)c1ccccc1	383664	ORSZQVIAVQPTFX-CYBMUJFWSA-N	289.400	4.001	0	40	CIAB	
Cc1ccc(C(=O)CSc2nc3ccccc3[nH]2)c(C)c1	389332	NPKSOWXOOODNLS-UHFFFAOYSA-N	296.395	4.155	0	40	CIAB	
C[C@H]1CCCN(C(=O)Nc2cccc3ccccc23)C1	778121	WIZSGEOIXDTQPY-ZDUSSCGKSA-N	268.360	4.104	0	40	CIAB	
Cc1noc(C)c1Cc1c(Cl)cccc1Cl	1392499	VGNJLSIZHGSJOS-UHFFFAOYSA-N	256.132	4.189	0	40	CIAB	
CSc1ccc(CCC(=O)c2ccccc2F)cc1	2516672	QOEINRHQYOZIAI-UHFFFAOYSA-N	274.360	4.363	0	40	CIAB	
O=C(O)c1ccccc1SC/C=C/c1ccccc1	2675140	NCAHUDCGYUCRIA-RMKNXTFCSA-N	270.353	4.190	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(F)cc2F)cc1Cl	6152767	BUGDZIFXZMCURI-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
CCN(CC)CC[C@@H](O)c1ccc(Cl)c2ccccc12	6382379	ABPLSQULVRJDCI-QGZVFWFLSA-N	291.822	4.259	0	40	CIAB	
Clc1cccc([C@H]2SCc3nc4ccccc4n32)c1	13220136	FBYKUBSWTGLUOJ-OAHLLOKOSA-N	286.787	4.483	0	40	CIAB	
Cc1cccc(C)c1OCc1nc2ccccc2nc1C	16362401	XRNMNPGMRGYTMX-UHFFFAOYSA-N	278.355	4.134	0	40	CIAB	
Cc1ccc(C(=O)Nc2cc(C)c(O)c(Cl)c2C)cc1	16779934	HBNSCSOANUDKBZ-UHFFFAOYSA-N	289.762	4.223	0	40	CIAB	
CCC[C@@H](C)NC(=O)c1sc2cccc(F)c2c1C	19679848	QRRXBSPUWKJJDB-SECBINFHSA-N	279.380	4.267	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](c2cccs2)C(C)C)c(C)c1	24316790	MEEVCFUVOGCGHP-MRXNPFEDSA-N	287.428	4.492	0	40	CIAB	
CCC(CC)C(=O)N[C@H](C)c1ccc(-n2cccc2)cc1	28221218	WOPJAAWDRVOLRB-CQSZACIVSA-N	284.403	4.091	0	40	CIAB	
Cc1cc(Cl)nc(-c2c(Cl)cccc2Cl)n1	37504399	UMIYGJNQGRBBNS-UHFFFAOYSA-N	273.550	4.412	0	40	CIAB	
CC(C)CSc1nccn2nc(-c3cccs3)cc12	45925312	ZCPYIDDDWHIUQN-UHFFFAOYSA-N	289.429	4.206	0	40	CIAB	
CCn1c(C)cc(C(=O)Nc2ccc3[nH]c(C)cc3c2)c1C	46367255	VYDCIICGDKORGR-UHFFFAOYSA-N	295.386	4.167	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)Cc1cccc(Cl)c1	72093977	XKAYDQHUPGQMAC-ZDUSSCGKSA-N	281.827	4.215	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@H]1c1ccsc1	72221703	BAUPJUFIWMBCFV-LBPRGKRZSA-N	267.394	4.210	0	40	CIAB	
COc1ccc(-c2cc(Br)c(C)s2)cc1	78566084	OVPSFWZMGGRIJY-UHFFFAOYSA-N	283.190	4.495	0	40	CIAB	
Cc1nscc1C(=O)N1CCCC2(CCCCCC2)C1	95458346	NKUJGWLWWOGJGL-UHFFFAOYSA-N	292.448	4.028	0	40	CIAB	
CS/C(=C/[N+](=O)[O-])Nc1cccc2c1[C@H](C)CC2(C)C	100381856	LMVJJGSHPBUEIV-QQMDNXKGSA-N	292.404	4.322	0	40	CIAB	
C=CC=C1[C@@H]2CC[C@@H]1c1c(F)c(F)c(F)c(F)c12	101050680	WJCJMQBGYLBEGV-YUMQZZPRSA-N	254.226	4.330	0	40	CIAB	
O=C(c1c(F)cc(Br)cc1F)C1CCCC1	167750320	WHUDDCATHVGZAB-UHFFFAOYSA-N	289.119	4.100	0	40	CIAB	
CC(C)(C)C(=O)c1ccc(Br)c(Cl)c1	168166006	YSQHWIWKBNAYBC-UHFFFAOYSA-N	275.573	4.331	0	40	CIAB	
O=C(Nc1ccc(CSc2ccccc2)cc1)C1CC1	225382637	MADYYXHSTAKTJM-UHFFFAOYSA-N	283.396	4.327	0	40	CIAB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NN=C(c1ccccc1)S2	409086533	QVCBIWMOFRTQCA-WBMJQRKESA-N	274.433	4.227	0	40	CIAB	
CC(C)(C)CC(=O)c1cc(F)cc(C(F)(F)F)c1	575360709	HBYKYVKHNDZLSY-UHFFFAOYSA-N	262.246	4.463	0	40	CIAB	
Cc1nc(Cl)c2cc(Cl)c(Br)cc2n1	888109033	FRJVIIYCYLTZBS-UHFFFAOYSA-N	291.963	4.008	0	40	CIAB	
CCC(=O)O[C@H](c1ccccc1)c1nccc2ccccc12	564667	TWLIVFHZFXUMPH-LJQANCHMSA-N	291.350	4.277	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1C[C@H]2CC[C@@H]1C2	993861	GJVHXDACZLZVES-IQJOONFLSA-N	284.186	4.368	0	40	CIAB	
O=C(OCc1ccc(Cl)cc1Cl)c1ccccc1O	1605375	FDNOEHVXZCGMPY-UHFFFAOYSA-N	297.137	4.056	0	40	CIAB	
Clc1ccc(-c2nnc(-c3ccccn3)o2)c(Cl)c1	1608441	KNGGDUMNDVKGHL-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
COc1ccc([C@@H](Cc2ccccc2)N2CCCCC2)cc1	1667061	GNHJGDPAHWFGQN-HXUWFJFHSA-N	295.426	4.465	0	40	CIAB	
Cc1cc(C)cc(C(=O)c2cccc(Br)c2)c1	4241668	YQISVAIVZKRMCJ-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
C[C@H]1[C@H](C(=O)c2ccc(-c3ccccc3)cc2)N1C(C)(C)C	5046013	JDPACBNWJBMGSW-DFZPUUJXSA-N	293.410	4.408	0	40	CIAB	
COCc1cccc(C(=O)Nc2ccc(C)cc2Cl)c1	8389814	CFAYYWOOMJSSRC-UHFFFAOYSA-N	289.762	4.047	0	40	CIAB	
C[C@]12CCC3=C(CC[C@]4(C)CC(=O)CC[C@@H]34)[C@H]1CCC2=O	13410941	NIKIBLCPJVVZHP-ISARSNTHSA-N	286.415	4.232	0	40	CIAB	
Cc1ccc(NC(=O)N2CCc3ccccc32)cc1Cl	17009724	OCCPOGKWTGPDMN-UHFFFAOYSA-N	286.762	4.243	0	40	CIAB	
O=C(NCc1ccc(C(F)(F)F)cc1)Nc1ccccc1	17744887	UFWHASNUTHSXGJ-UHFFFAOYSA-N	294.276	4.027	0	40	CIAB	
CC[C@@H](NC(=O)NC1CCCCC1)c1ccc(C)c(C)c1	20536715	VHOGRVBQLQYGIE-QGZVFWFLSA-N	288.435	4.386	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc(F)c(F)c2)c(Cl)c1	22575094	BLOVKPDUASJFGD-UHFFFAOYSA-N	295.716	4.487	0	40	CIAB	
Cc1cc2oc(C(=O)NCC(C)C)c(C)c2cc1Cl	28576756	YNHQDTBMQUVMLB-UHFFFAOYSA-N	279.767	4.089	0	40	CIAB	
O=C(O)c1ccc2nc(-c3cccc(Cl)c3)sc2c1	31894251	WMUMSFFLOGZGPZ-UHFFFAOYSA-N	289.743	4.315	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1(C)C	32843352	FALMTUUXFHGCDJ-SKDRFNHKSA-N	297.320	4.281	0	40	CIAB	
CCc1ccc(NC(=O)N[C@H](C)c2ccc(C)o2)cc1	40097944	ZWYVJUIPKJUQGI-GFCCVEGCSA-N	272.348	4.033	0	40	CIAB	
CCc1cccc(C)c1NC(=O)NCc1ccccc1F	43156691	PGJJDQJCAPYWGO-UHFFFAOYSA-N	286.350	4.018	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cn1	45029075	WRFDVXWWKSGFGC-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
CCC(=O)Nc1ccccc1Sc1ccccc1	59244497	IVKVQHLAMOYZTR-UHFFFAOYSA-N	257.358	4.186	0	40	CIAB	
Cc1c(N)cccc1-c1nc2cc(F)ccc2n1C1CC1	61857195	FFUZYZQMTNXXPY-UHFFFAOYSA-N	281.334	4.068	0	40	CIAB	in-vitro
Cc1ccc2c(Nc3cccc(N)c3)ccnc2c1C	64875393	LSQLTFRKHYNRNG-UHFFFAOYSA-N	263.344	4.177	0	40	CIAB	
Fc1cccc(CNC[C@@H]2CCCc3ccccc32)c1	70163345	DELBYFNHQKRLCM-INIZCTEOSA-N	269.363	4.035	0	40	CIAB	
CCCCN1CCC[C@H]1c1ccc(NCC(C)C)nc1	72213320	YBBQYOFJTIWQIR-INIZCTEOSA-N	275.440	4.087	0	40	CIAB	
CC[C@H](C)Nc1ncccc1[C@H]1CCCCN1C(C)C	72213430	XDNGZZLWWCNZMK-GOEBONIOSA-N	275.440	4.227	0	40	CIAB	
COc1ccccc1[C@H]1CCCN1Cc1ccccc1	72221463	PBJVVTVIRQMMAK-QGZVFWFLSA-N	267.372	4.032	0	40	CIAB	
CC(C)C(=O)C[C@H](C(=O)c1ccc(F)cc1)c1ccccc1	85224670	BCRLKOWTRVWECA-KRWDZBQOSA-N	298.357	4.407	0	40	CIAB	
C[C@H]1C[C@@H](C)CN(c2ccc(Br)cc2F)C1	95915686	NDTJELUVMCFVQR-AOOOYVTPSA-N	286.188	4.071	0	40	CIAB	
COc1ccccc1[C@@H]1OC[C@@H]2[C@@H](C)C=C(C)[C@@H]1[C@@H]2C	100289499	XMUHTPXBJSSVBI-JAYQMKRHSA-N	272.388	4.231	0	40	CIAB	
CC1=CC[C@@H]2C[C@@H]1[C@@H](c1ccccc1O)OC2(C)C	102554403	LIKHVQFAUNUPDS-IVMMDQJWSA-N	258.361	4.215	0	40	CIAB	
Cc1cc(N)cc2nc(-c3ccc(F)cc3Cl)oc12	226248044	VTPUDAPCQFJQQY-UHFFFAOYSA-N	276.698	4.178	0	40	CIAB	
C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/CC(=O)O	514288157	RSPXKHIGUUKIRP-JSDDTUEFSA-N	292.419	4.263	0	40	CIAB	biogenic,in-vitro
O=C(Nc1nc2c(Cl)cccc2s1)C1CCCC1	364079	JDYHOZWVNGHKOI-UHFFFAOYSA-N	280.780	4.078	0	40	CIAB	
COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12	1041213	BCWWDWHFBMPLFQ-VUHPKUFZSA-N	284.399	4.120	0	40	CIAB	
CC(C)Cc1ccc(/C=C/C(=O)NCc2ccccc2)cc1	2383637	PWGOUBYFDBDPHN-OUKQBFOZSA-N	293.410	4.215	0	40	CIAB	
O=C(O)[C@H](c1ccccc1)c1cc(Cl)cc(Cl)c1	2386681	GYKQCOJXUBRVPZ-CYBMUJFWSA-N	281.138	4.210	0	40	CIAB	
Cc1ccc(C)c(C(=O)c2ccccc2CN2CCCC2)c1	2515564	MUXAUBHSPXASIL-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
C[C@@H](CC(=O)Nc1c(F)cccc1F)c1ccccc1	3335636	NHAUSZHSBADUBH-NSHDSACASA-N	275.298	4.097	0	40	CIAB	
CC1=C[C@H](C)[C@](C)([C@@H]2O[C@@H](C)CC(C)(C)O2)CC1	4027434	SCSBONVORAHFCA-TTZDDIAXSA-N	252.398	4.299	0	40	CIAB	biogenic
Clc1ccc2c(c1)[C@H]1OCC[C@@H]1[C@@H](c1ccco1)N2	4204910	YQMGMFNVMXLSPT-ONERCXAPSA-N	275.735	4.177	0	40	CIAB	
O=C(CCNc1ccc(Cl)c(F)c1)c1cccs1	4953452	FNLICPAMEJMWBJ-UHFFFAOYSA-N	283.755	4.226	0	40	CIAB	
CN(C(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCCC1	5348820	GJDJXDNWWZEVSM-UHFFFAOYSA-N	290.794	4.226	0	40	CIAB	
C[C@@H](C(=O)O)[C@@H]1c2ccccc2CC[C@@H]1c1ccccc1	5742900	VFTVQUMTMQXQMO-FSPWUOQZSA-N	280.367	4.221	0	40	CIAB	
CCN(CC)C(=O)c1sc2cc(C)ccc2c1Cl	5794387	STPJZKBJJLDEJH-UHFFFAOYSA-N	281.808	4.345	0	40	CIAB	
Cc1cc2c(cc1C)[C@H](c1cccc(F)c1F)CC(=O)N2	6820237	YHPXCXRSVGLGON-LBPRGKRZSA-N	287.309	4.056	0	40	CIAB	
O=C(NC1CC1)c1ccc(-c2cc(Cl)ccc2Cl)o1	7952866	FEJHUIUHROBCDM-UHFFFAOYSA-N	296.153	4.146	0	40	CIAB	
O=C(CC1CCCC1)Nc1nc(-c2cccs2)cs1	9503715	UKIOOKRUSWCWGW-UHFFFAOYSA-N	292.429	4.390	0	40	CIAB	
O=C1C[C@H](c2ccccc2C(F)(F)F)c2sccc2N1	12375446	SDVYMDYJHAGVQM-SECBINFHSA-N	297.301	4.241	0	40	CIAB	
Cc1ccc(CNC(=O)Cc2ccc3ccccc3c2)cc1	12925094	GIMHYGNNYGJJEX-UHFFFAOYSA-N	289.378	4.007	0	40	CIAB	
CC(C)c1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1	16022803	CFGIGADMHUVHIL-CQSZACIVSA-N	279.383	4.401	0	40	CIAB	
O=C(Nc1ccc(S)cc1)Nc1cccc(Cl)c1	16398995	QJDCZDKOFYYLEP-UHFFFAOYSA-N	278.764	4.273	0	40	CIAB	
CC1(C)CCCC(C)(C)N1C(=O)Nc1ccccc1	16578078	JQDQJCIEJBQALJ-UHFFFAOYSA-N	260.381	4.262	0	40	CIAB	
C[C@H]1CC[C@@H](C)N1c1ccc(N2CCCCCC2)c(N)c1	17957903	QJLFVPBZBLWBRE-GASCZTMLSA-N	287.451	4.026	0	40	CIAB	
CC(C)(C)c1ccc(Oc2ccc(CO)cc2)cc1	20435345	AVHSKAJXOVKWIS-UHFFFAOYSA-N	256.345	4.269	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2cccc(Cl)c2)cc1	20459358	RVAYSRXEHMMMAG-GFCCVEGCSA-N	273.763	4.139	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@@H](CC)Oc1ccc2ccccc2c1	22523888	SGKMIJWHUFFHLL-RDTXWAMCSA-N	299.414	4.302	0	40	CIAB	
CC(C)(C)[C@@H]1CCC(=O)[C@@H](CC(=O)c2ccccc2)C1	39194486	OPWJLYPXLLWOHU-HUUCEWRRSA-N	272.388	4.291	0	40	CIAB	
O=C(O)/C=C/c1cccc(-c2ccc(Cl)cc2)c1	44214565	QUXKADMJXZHDBS-RUDMXATFSA-N	258.704	4.105	0	40	CIAB	
Cc1cccc(CNC(=O)c2ccccc2SC(C)C)c1	44544405	RHSRDNQGIAENLL-UHFFFAOYSA-N	299.439	4.426	0	40	CIAB	
CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(C)cc1	44902399	OZLCVPXTLDTKJW-SFHVURJKSA-N	297.398	4.408	0	40	CIAB	
Fc1ccc(-c2ccc(C(F)(F)F)nc2S)cc1	47204711	YLPAGFLNFOQWKO-UHFFFAOYSA-N	273.254	4.195	0	40	CIAB	
Cc1cccc(Oc2ncccc2NC(=O)[C@H]2C[C@@H]2C)c1C	55828052	IJEZPFXODFEIGN-JSGCOSHPSA-N	296.370	4.085	0	40	CIAB	
Fc1cccc(OCCOc2ccc(F)cc2Cl)c1	58777263	XVCPGXYWUZFPGG-UHFFFAOYSA-N	284.689	4.076	0	40	CIAB	
O=C(O)c1sc2cccc(C(F)(F)F)c2c1Cl	62712006	HOAHSYVKCIUYJB-UHFFFAOYSA-N	280.654	4.272	0	40	CIAB	
NCC1(c2ccc(-c3ccccc3)cc2)CCCC1	82619511	HATRQNHQKSVVCN-UHFFFAOYSA-N	251.373	4.124	0	40	CIAB	
Brc1ccc(-c2nc3ccccc3s2)o1	196360986	VNAZBZQDOTVNPD-UHFFFAOYSA-N	280.146	4.319	0	40	CIAB	
Cc1ccc(C(=O)NCc2cccc3ccccc23)cc1	222941052	VWXAZJAAAHQRST-UHFFFAOYSA-N	275.351	4.078	0	40	CIAB	
Cc1ccc(CCC(=O)NC(C(C)C)C(C)C)cc1C	225595738	JFSSZQCJSFYYRQ-UHFFFAOYSA-N	275.436	4.033	0	40	CIAB	
CCCCCNC(=O)[C@@H](C)Oc1cc(C)ccc1C(C)C	225637377	WCGXZGHVLGDHOQ-OAHLLOKOSA-N	291.435	4.192	0	40	CIAB	
Fc1cc(Br)ccc1OC1CCCCC1	308811920	RYHJFRHSIVSDFF-UHFFFAOYSA-N	273.145	4.300	0	40	CIAB	
COc1cc(C(=O)C(C)(C)C)c(Cl)cc1Cl	309205512	BYZSCMDBHYSZNO-UHFFFAOYSA-N	261.148	4.231	0	40	CIAB	
Cc1ccc(C(C)(C)NCCSC2CCCCC2)cn1	501037439	PHHOZVUHXAJRLM-UHFFFAOYSA-N	292.492	4.281	0	40	CIAB	
CCOc1cc(CNc2ccccc2Cl)ccc1OC	479725	ALVQIEYVDWWGAQ-UHFFFAOYSA-N	291.778	4.359	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1ccc(C)cc1C	557887	QTKHOFYXWOFYDJ-UHFFFAOYSA-N	267.372	4.427	0	40	CIAB	
Clc1ccc2nc3c(nc2c1)Oc1ccccc1O3	984198	SPFPWBUDHNVFOT-UHFFFAOYSA-N	270.675	4.181	0	40	CIAB	
CCC(C)(C)C1CCC2(CC1)NC(=O)c1ccccc1O2	1438132	XVPMGTSPEKFRCS-UHFFFAOYSA-N	287.403	4.132	0	40	CIAB	
Cc1ccc(-c2csc3ncn(CC(C)C)c(=O)c23)cc1	1939627	IPGWDAXDYUAVEZ-UHFFFAOYSA-N	298.411	4.089	0	40	CIAB	
C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CC[C@@]2(C)O	5048688	FQMQOMRDADWGJJ-GBESFXJTSA-N	282.383	4.126	0	40	CIAB	in-vivo
Cc1nnc(SCc2ccc(C(C)(C)C)cc2)s1	6320493	KNMMXLYCKJGHNA-UHFFFAOYSA-N	278.446	4.436	0	40	CIAB	
CCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1	7524722	JWGHOXMWZFXHOW-UHFFFAOYSA-N	270.159	4.363	0	40	CIAB	
CC(C)COC(=O)c1ccccc1-c1ccccc1	8433937	YKNABDCAHNBENK-UHFFFAOYSA-N	254.329	4.166	0	40	CIAB	
C[C@H](NC(=O)Nc1ccc(F)cc1)c1ccc(Cl)s1	13744595	VQDXCZVUEKMFSX-QMMMGPOBSA-N	298.770	4.423	0	40	CIAB	
CSc1cccc(NC(=O)c2ccc(C)cc2C)c1	14428379	UHOZIRZSGROSRP-UHFFFAOYSA-N	271.385	4.278	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cc(Cl)ccc2Cl)nc1	17023917	BZWPJSHZUXZRJB-UHFFFAOYSA-N	296.157	4.341	0	40	CIAB	
O=C(CCc1ccc(F)cc1)Nc1ccc(F)c(Cl)c1	18115341	GQSOUKAAYCIVPX-UHFFFAOYSA-N	295.716	4.190	0	40	CIAB	
CSc1ccc([C@@H](C)NC(=O)C2CCCCC2)cc1	22251161	WIDHISKOJFJIRA-GFCCVEGCSA-N	277.433	4.166	0	40	CIAB	
C[C@@H](CC(=O)Nc1cnc2ccccc2c1)c1ccccc1	23353266	PQWQZIZLUKAQJG-AWEZNQCLSA-N	290.366	4.367	0	40	CIAB	
CCc1cccc2c(-c3csc(N4CCCC4)n3)c[nH]c12	23805684	DOQLRWXZVQUENL-UHFFFAOYSA-N	297.427	4.454	0	40	CIAB	
O=[N+]([O-])c1ccc(-c2cc(/C=C/c3ccccc3)[nH]n2)cc1	34132789	HIMDAVRCLLDPJG-RMKNXTFCSA-N	291.310	4.155	0	40	CIAB	
CC(C)c1ccc(C(=O)Nc2ccc([C@H](C)O)cc2)cc1	35188735	NJTWEFYHVFCXRT-ZDUSSCGKSA-N	283.371	4.116	0	40	CIAB	
Cc1cc2cc(NC(=O)CC3CCCCC3)ccc2[nH]1	36391301	BTVBNVPQYJOWLS-UHFFFAOYSA-N	270.376	4.385	0	40	CIAB	
Clc1ccc(CNc2cccnc2Cl)cc1	36982587	KFGAKKRSXNDKKJ-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
O=C(Cc1cccc(F)c1)c1ccccc1Br	38126710	BRRUUDGMKKHTDB-UHFFFAOYSA-N	293.135	4.014	0	40	CIAB	
Cc1ccc(-c2nnc(S)n2-c2ccc(C)c(C)c2)cc1	40163731	ODKJVOIBSVVSME-UHFFFAOYSA-N	295.411	4.148	0	40	CIAB	
Cc1ccccc1-c1csc2c(=O)n(C(C)C)cnc12	67245998	UHFITKQSPUGCSL-UHFFFAOYSA-N	284.384	4.014	0	40	CIAB	
CC1=CC(C)(C)N(CC(C)C)c2ccc(C=O)cc21	223184331	ZHSCJOZLAZQPAW-UHFFFAOYSA-N	257.377	4.157	0	40	CIAB	
Cc1ccc(NC(=S)NC2(C)CCCCC2)cc1C	225843373	NRUAGXXKSXJDON-UHFFFAOYSA-N	276.449	4.313	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2conc2-c2ccccc2)c1	225870951	MRRBPIHGKGKRKN-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Cc1ccc(C(=O)c2ccc3c4c(cccc24)CC3)cc1N	226295792	ZKUFPQTWWSXKKO-UHFFFAOYSA-N	287.362	4.060	0	40	CIAB	
COc1cc(C=O)ccc1OCc1ccc(C(C)(C)C)cc1	151827	PVVTZMBRDCGBCI-UHFFFAOYSA-N	298.382	4.384	0	40	CIAB	
COc1ccccc1C(=O)Nc1cc(Cl)ccc1Cl	361832	VFEAAVMXRIJMFE-UHFFFAOYSA-N	296.153	4.254	0	40	CIAB	
c1ccc(NNc2nc(-c3ccccc3)cs2)cc1	1415067	VNFRNBRAIMSDPX-UHFFFAOYSA-N	267.357	4.249	0	40	CIAB	
O=C(Nc1ccc(F)c(F)c1)c1c(F)cccc1Cl	3565455	BUFQADYOFYGGFG-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
CCC[C@@H](OC(C)=O)[C@H]1C[C@H](C(C)C)CC[C@@H]1C	4705614	AUOHSYUXOISSQC-DRPJVOAASA-N	254.414	4.427	0	40	CIAB	
CC(C)CCn1c(-c2ccccc2)nc2ccccc2c1=O	5522291	KFJGPVKUDIPSCP-UHFFFAOYSA-N	292.382	4.110	0	40	CIAB	
CCNCc1cc(Cl)ccc1OCc1ccccc1F	6497326	ZDOMUFPLECHWGM-UHFFFAOYSA-N	293.769	4.168	0	40	CIAB	
COc1ccc(CNC(C)(C)CC(C)(C)C)c(OC)c1	6857398	XLNMISKNQXCRTE-UHFFFAOYSA-N	279.424	4.008	0	40	CIAB	
O=C(Nc1ccccc1F)c1cc2cc(Cl)ccc2o1	8007889	MMHBSHAZAURJMJ-UHFFFAOYSA-N	289.693	4.478	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1ccc2c(c1)CCCC2	8060118	VTXZTMQSMSJESL-UHFFFAOYSA-N	285.774	4.471	0	40	CIAB	
COc1ccc(CNc2cccc3ccccc23)cc1	8701819	NZIPAJHOVHYTSF-UHFFFAOYSA-N	263.340	4.461	0	40	CIAB	
CC(C)c1ccc(CCC(=O)N(C)c2ccccc2)cc1	10286944	UVGOJYUGDWFKGG-UHFFFAOYSA-N	281.399	4.406	0	40	CIAB	
COc1ccc2c(Cc3ccc(Cl)cc3)noc2c1	11853858	QLXYGKRXWUYEOO-UHFFFAOYSA-N	273.719	4.081	0	40	CIAB	
Cc1cccc(C)c1NC(=O)C1=Cc2ccccc2OC=C1	12274536	YDLUYZKQOVOMHF-UHFFFAOYSA-N	291.350	4.232	0	40	CIAB	
COc1ccc(C2=NO[C@@](C)([C@H]3CC=C(C)CC3)C2)cc1	12416781	DFLVNNXOLXWXPP-MAUKXSAKSA-N	285.387	4.325	0	40	CIAB	
C[n+]1c(-c2ccccc2)sc(S)c1-c1ccccc1	13111845	XZQWGQGBFPZZFU-UHFFFAOYSA-O	284.429	4.195	0	40	CIAB	
c1coc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)c1	13124428	GZMZBRODMYXZII-GOSISDBHSA-N	287.322	4.269	0	40	CIAB	
COc1ccc(NC(=S)Nc2ccc(C)cc2C)cc1	13788696	GOGIIFMVMKYQDJ-UHFFFAOYSA-N	286.400	4.121	0	40	CIAB	
Cc1cc(C)cc(NC[C@H](C)Oc2ccccc2)c1	19737753	AKAMNUCOZVVGPY-HNNXBMFYSA-N	255.361	4.183	0	40	CIAB	
C[C@@H](CNC1CCCCC1)Oc1ccc(Cl)cc1	19737919	KQKPXZCVEUXFKA-LBPRGKRZSA-N	267.800	4.030	0	40	CIAB	
CN(C(=O)CCSc1ccc(Cl)cc1)C1CCCC1	20486033	HFTSJLBAVPQFMO-UHFFFAOYSA-N	297.851	4.223	0	40	CIAB	
ClC1(Cl)C[C@H]1CSc1nc(-c2ccccc2)c[nH]1	27660251	DPTDRJIKNSGXPM-JTQLQIEISA-N	299.226	4.363	0	40	CIAB	
COc1ccccc1CNc1cc(C)nc2ccccc12	32902974	LXVNSQFTOPNYII-UHFFFAOYSA-N	278.355	4.164	0	40	CIAB	
CC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C	33976832	XIDURELJXRLATP-UHFFFAOYSA-N	285.290	4.340	0	40	CIAB	
COc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1F	35423885	HLJIAWROBHPJDA-LLVKDONJSA-N	266.356	4.479	0	40	CIAB	
O=C(c1ccccc1F)c1c[nH]c2cc(Cl)ccc12	37367971	LYFDQZGZLKCTDI-UHFFFAOYSA-N	273.694	4.191	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)CCc1ccc(C)cc1	40994513	WKUFNWWEQCXJQF-MRXNPFEDSA-N	275.436	4.260	0	40	CIAB	
Cc1ccc(OCC[C@H]2CCCNC2)c(C(C)(C)C)c1	42771262	UNTXIWDAKSTBDO-OAHLLOKOSA-N	275.436	4.061	0	40	CIAB	
CCCCCc1ccc(C(=O)c2ccc(C)nc2)cc1	45029084	ZVLRZPLMPOEXRW-UHFFFAOYSA-N	267.372	4.354	0	40	CIAB	
CCCCOc1ccc(C(=O)c2ccc(Cl)nc2)cc1	45038801	XQTWTUPNHFXTDR-UHFFFAOYSA-N	289.762	4.145	0	40	CIAB	
O=C(Nc1cccc(-c2ccsc2)c1)N1CCCC1	69879162	UBZOXEKPBXQMPU-UHFFFAOYSA-N	272.373	4.043	0	40	CIAB	
CCc1ccccc1NC(=S)N(C)c1cccc(C)c1	72332199	RIUYBXZRXBXFSH-UHFFFAOYSA-N	284.428	4.391	0	40	CIAB	
CC(C)NCc1ccc(Br)c2ccccc12	85391765	FPCZULRYEUIHAQ-UHFFFAOYSA-N	278.193	4.100	0	40	CIAB	
CC[C@@H](SCc1nnc(C)o1)c1ccc(F)cc1F	95965652	XIGPEWUCOJAQOG-GFCCVEGCSA-N	284.331	4.041	0	40	CIAB	
CC(C)OCc1ccc(CN[C@@H](C)c2ccco2)cc1	95967329	WWGMSBVRIYRWJK-AWEZNQCLSA-N	273.376	4.055	0	40	CIAB	
C[C@@H](NC(=O)CCC1CCCCC1)[C@@H]1C[C@H]2CC[C@H]1C2	102589667	DRLPHXDOFBMGMZ-IWCQGFGOSA-N	277.452	4.288	0	40	CIAB	
Cc1ccc(C(=O)c2c(C)ccc3ccccc23)cc1N	161105755	KNRFRXQGPBKWLM-UHFFFAOYSA-N	275.351	4.270	0	40	CIAB	
CC[C@@H](Oc1cccc(C)c1C)C(=O)N(C)c1ccccc1	216326662	ARTPTICSDNPIPZ-QGZVFWFLSA-N	297.398	4.124	0	40	CIAB	
Cc1ccc(CC(=O)NC2CCCCCCC2)c(C)c1	225382082	ZBFJZWBFKIFLMX-UHFFFAOYSA-N	273.420	4.075	0	40	CIAB	
CC(C)(C)c1ccc2c(-c3csc(=N)[nH]3)c[nH]c2c1	408712474	OPMSLEVMEJSYDD-UHFFFAOYSA-N	271.389	4.001	0	40	CIAB	
CCc1[nH]c2ccc(C(F)(F)F)cc2c(=O)c1C(C)C	685938704	SBUBXLXIFREBFT-UHFFFAOYSA-N	283.293	4.233	0	40	CIAB	
Cc1ccccc1NC(=O)N1CC[C@@H](c2cccs2)C1	827907267	QGBVCERDMYHGHU-CYBMUJFWSA-N	286.400	4.078	0	40	CIAB	
O[C@H](c1ccc(Cl)cc1)c1cc2ccccc2o1	176	KBFBRIPYVVGWRS-OAHLLOKOSA-N	258.704	4.168	0	40	CIAB	in-man
Cn1c2ccccc2c2ccc(/C=C/c3cc[n+](C)cc3)cc21	4932973	MAOQAYVWEMRVAY-UHFFFAOYSA-N	299.397	4.326	0	40	CIAB	
CCC1=CCN(c2cc(C)ccn2)O[C@H]1c1ccccc1	5499136	VQKRIAORKSDPAJ-GOSISDBHSA-N	280.371	4.219	0	40	CIAB	
S=C(c1ccc(Br)cc1)N1CCCCCC1	5768434	KBGAEMZEZWZAPK-UHFFFAOYSA-N	298.249	4.001	0	40	CIAB	
c1ccc2c(CSc3nc4ncccc4[nH]3)cccc2c1	6424156	OCSILPUDTGKQFW-UHFFFAOYSA-N	291.379	4.403	0	40	CIAB	
COc1ccc(OC)c(/C=C/c2nc3ccccc3s2)c1	6936475	WGKRTQIOBKZFDZ-JXMROGBWSA-N	297.379	4.484	0	40	CIAB	
Cc1ccc(CCCNC(=O)c2ccc(Cl)cc2)cc1	10110369	GSOAVZYRLNGLMZ-UHFFFAOYSA-N	287.790	4.011	0	40	CIAB	
CC[C@]12CCC3=C(Cc4cc(OC)ccc43)C1=CCC2=O	16611494	NWYLVXWQZOVTBS-IBGZPJMESA-N	280.367	4.094	0	40	CIAB	
CC[C@@H](C)Oc1ccc(C(=O)Nc2cc(N)ccc2C)cc1	19736720	SRMYEBMKFRACFB-CYBMUJFWSA-N	298.386	4.007	0	40	CIAB	
Cc1ccc(NC(=O)C2(c3ccc(F)cc3)CC2)cc1C	21695500	ZBBLHLVDLPVKDQ-UHFFFAOYSA-N	283.346	4.113	0	40	CIAB	
O=C(N[C@H](c1ccccc1)c1cccs1)[C@@H]1CC=CCC1	23040734	YNQPHBJPSVYAED-NVXWUHKLSA-N	297.423	4.310	0	40	CIAB	
OCc1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1	37715703	JSSMSHSYDACDMH-UHFFFAOYSA-N	277.534	4.399	0	40	CIAB	
c1ccc2c(c1)-c1ccccc1C2CN1CCCCC1	39310831	DAYKWVVEINTEQW-UHFFFAOYSA-N	263.384	4.285	0	40	CIAB	
O=C(C[C@H]1C=CCC1)Nc1ccc(C(F)(F)F)cc1	39978433	HPUPSZTVJWIOPU-JTQLQIEISA-N	269.266	4.000	0	40	CIAB	
O=C(Nc1ccccc1)c1[nH]c2ccccc2c1Cl	40142948	YEVRCKHGDDYYTD-UHFFFAOYSA-N	270.719	4.074	0	40	CIAB	
CCC(CC)C(=O)c1ccc2cc(OC)ccc2c1	49955636	FYDQPEFFVARKDF-UHFFFAOYSA-N	256.345	4.467	0	40	CIAB	
Cc1ccc(OCc2ccc(Cl)cc2)c(C=O)c1	71409013	CJGIJPNMBCMOCE-UHFFFAOYSA-N	260.720	4.040	0	40	CIAB	
Cc1ccc2cc(F)cc(NC(=O)OC(C)(C)C)c2n1	72221184	QJCNWXPJPZYSML-UHFFFAOYSA-N	276.311	4.029	0	40	CIAB	
Cc1cc([C@@H](N)c2ccccc2)cnc1Nc1ccccc1	72222286	RWNMZUBTIRTPGP-SFHVURJKSA-N	289.382	4.182	0	40	CIAB	
CC(C)C[C@H](NCc1cccs1)c1ccccn1	95419349	DAKLFZAZOFPLMU-HNNXBMFYSA-N	260.406	4.020	0	40	CIAB	
CSc1cccc(C(=O)c2ccc(F)c(F)c2F)c1	95917230	ACOYHORLBFTFHF-UHFFFAOYSA-N	282.286	4.057	0	40	CIAB	
CC(C)[C@H](NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)c1cccs1	104878793	CRBTXNDXASPKMT-ZJOBFFGXSA-N	291.460	4.388	0	40	CIAB	
COc1ccc2cc([C@H]3CC(=O)C[C@H](C)C3)ccc2c1	206503960	JAQDUSAFXSHFAH-MLGOLLRUSA-N	268.356	4.321	0	40	CIAB	in-vitro
ClC1=CC[C@H](COc2ccc(Br)cc2)C1	218819229	RMWOOHANVVUDRM-VIFPVBQESA-N	287.584	4.361	0	40	CIAB	
c1ccc(C[C@H]2COC(c3cc4ccccc4s3)=N2)cc1	1988188069	QBUPEBCAADHHLJ-HNNXBMFYSA-N	293.391	4.289	0	40	CIAB	
CCc1cccc(C)c1NC(=O)COc1c(C)cccc1C	5954423	DBNNAUBYPYSOTA-UHFFFAOYSA-N	297.398	4.192	0	40	CIAB	
O=C(NCc1cccs1)c1ccccc1-c1ccccc1	6653573	NQSVGOIMJPVXJI-UHFFFAOYSA-N	293.391	4.345	0	40	CIAB	
CCOc1cc(-c2nc3ccccc3s2)ccc1OC	6960512	VOHGRFDEHALYRZ-UHFFFAOYSA-N	285.368	4.371	0	40	CIAB	
CC1CCC(NC(=O)c2ccc(SC(F)F)cc2)CC1	10372813	BTYOLCMTSNOLHT-UHFFFAOYSA-N	299.386	4.310	0	40	CIAB	
c1ccc([C@@H]2CN(Cc3cccnc3)CC23CCCC3)cc1	12337395	KGFXIUHKCSGYRO-IBGZPJMESA-N	292.426	4.241	0	40	CIAB	
C[C@@H](O)c1cccc(NC(=O)Nc2cccc(Cl)c2)c1	16576702	SNHOKGYXSQNAMU-SNVBAGLBSA-N	290.750	4.037	0	40	CIAB	
C[C@@H](c1ccco1)N(C)Cc1cccc2ncccc12	19459644	DOVXRGHDBAQQLF-ZDUSSCGKSA-N	266.344	4.021	0	40	CIAB	
C[C@H]1C[C@@H]1c1ccc(CN(C)Cc2nc3ccccc3o2)o1	32843176	CGLPBMCQVONYBA-JSGCOSHPSA-N	296.370	4.176	0	40	CIAB	
COc1ccc(CC(=O)c2cccc3ccccc23)cc1	38126148	RLAHRBSIFHPCNA-UHFFFAOYSA-N	276.335	4.274	0	40	CIAB	
Cc1ccc(NC(=O)NCc2ccc3c(c2)CCC3)cc1C	58520495	XXBPFRHLIOGKOI-UHFFFAOYSA-N	294.398	4.114	0	40	CIAB	
CCCN1CCC[C@H]1c1cccnc1Nc1ccccc1	72214140	WGUVCXBIEFZINQ-KRWDZBQOSA-N	281.403	4.372	0	40	CIAB	
COc1ccc([C@@H]2CCCCN2C(=O)c2ccccc2)cc1	72221529	AUSTYASLAPHYST-SFHVURJKSA-N	295.382	4.063	0	40	CIAB	
COc1cccc(-c2cc(-c3ccc(C)cc3)n[nH]2)c1	95094776	ZDDVJTYBMPGWTK-UHFFFAOYSA-N	264.328	4.061	0	40	CIAB	
Cc1ccccc1[C@@H](C)CC(=O)Nc1ccccc1[C@@H](C)O	95465485	KXJRNVSWZMPZGY-LSDHHAIUSA-N	297.398	4.181	0	40	CIAB	
CN(Cc1cccnc1)Cc1cc(-c2ccccc2)cs1	95468604	VLIPWMMIBLWWIY-UHFFFAOYSA-N	294.423	4.442	0	40	CIAB	
CC(C)CCOc1c(F)cc(F)cc1C(=O)C(F)(F)F	95732751	GAWHITDMTGXJJK-UHFFFAOYSA-N	296.235	4.135	0	40	CIAB	
O=C(c1ccc(C(F)(F)F)c(Cl)c1)C(F)(F)F	101739372	MWIQDNFQGUDVJN-UHFFFAOYSA-N	276.563	4.104	0	40	CIAB	
CCCCn1c(C)c(CN)c2cc(O[C@H](C)CC)ccc21	223757794	BAJUIJRGIMTHFK-CYBMUJFWSA-N	288.435	4.386	0	40	CIAB	
Cc1cc(NC(=O)C(C)(C)C)cc(C)c1OC(C)C	225593232	LDBPHTPBRMRPFC-UHFFFAOYSA-N	263.381	4.075	0	40	CIAB	
Cc1cccc2cc(C(=O)NCc3ccc(Cl)cc3)oc12	226043796	ANUXZTYVVGJRSJ-UHFFFAOYSA-N	299.757	4.325	0	40	CIAB	
FC(F)c1cc(Br)ccc1OC(F)(F)F	616576216	PDPOZAQLQUMQNL-UHFFFAOYSA-N	291.013	4.285	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc2ncsc2c1	1775969503	VNXKHFXHCSGDHR-OKILXGFUSA-N	298.411	4.010	0	40	CIAB	
COc1ccc2cc(-c3cccc(Cl)c3)c(=O)oc2c1	58005	LAGYBOTVXUOCHB-UHFFFAOYSA-N	286.714	4.122	0	40	CIAB	biogenic,in-vitro
Cc1nc2ccccn2c1C(=O)Nc1ccc(C(C)C)cc1	327932	MTDPNXZOKOSFLA-UHFFFAOYSA-N	293.370	4.018	0	40	CIAB	
Cc1[nH]c2ccccc2c1[C@@H](c1ccncc1)N1CCCC1	353090	SMJAGZPKNZYDGL-LJQANCHMSA-N	291.398	4.057	0	40	CIAB	
COc1ccc(NC(=O)C2CCCCC2)c2ccccc12	1518514	TUVVNLCXNREBKH-UHFFFAOYSA-N	283.371	4.367	0	40	CIAB	
Cc1ccc(C)c(CCC(=O)c2ccc(F)cc2F)c1	2517567	PYHVAEDWEMCOIA-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
Cc1cccc(C)c1CCC(=O)c1ccc(F)c(F)c1	2517620	LXXLTQIZTJQSNZ-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
N=c1oc2ccccc2cc1-c1nc2ccccc2s1	3849186	FLDXWVLQAHCNHN-UHFFFAOYSA-N	278.336	4.189	0	40	CIAB	biogenic
CCN(C/C=C/c1ccccc1)Cc1ccccc1	4688986	QZQCEOPYBRKLSV-NTEUORMPSA-N	251.373	4.222	0	40	CIAB	
OCCc1ccccc1C(c1ccccc1)c1ccccc1	4974794	CWWFFGDYFPRUCM-UHFFFAOYSA-N	288.390	4.402	0	40	CIAB	
COc1cc(NC(=O)CCC2CCCCC2)cc(OC)c1	7814126	ZCQCAZMKZZVEQO-UHFFFAOYSA-N	291.391	4.003	0	40	CIAB	
O=C(N[C@@H](c1ccccc1)C1CC1)c1ccc(Cl)cc1	11201725	YDGBELHLJRWLSB-INIZCTEOSA-N	285.774	4.221	0	40	CIAB	
C[C@@H](SC1CCCC1)C(=O)Nc1ccc2c(c1)CCC2	12728861	BPSIHOLUWDNQLO-GFCCVEGCSA-N	289.444	4.178	0	40	CIAB	
CC(C)c1cc(C(=O)Nc2cccnc2)c2ccccc2n1	15826909	NWKYJBVKLBHQCD-UHFFFAOYSA-N	291.354	4.006	0	40	CIAB	
COC(=O)/C=C(\C)Oc1cc(Cl)c(Cl)cc1Cl	16975048	JDWNWLAMNDFEMK-ZZXKWVIFSA-N	295.549	4.102	0	40	CIAB	
CC(C)=CC(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1	23981873	WZNTVXBYVNKPSI-SECBINFHSA-N	272.175	4.137	0	40	CIAB	
CC(C)=C[C@H]1[C@H](C(=O)Nc2nc(C3CC3)cs2)C1(C)C	25563440	YBKPEQUDAPDWNG-WCQYABFASA-N	290.432	4.197	0	40	CIAB	
O=C(N[C@H](c1cccs1)C1CCCC1)c1cccs1	31806248	AIFKIPJJOBMTKK-AWEZNQCLSA-N	291.441	4.471	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N[C@H](C)c1ccc(C)o1	40095902	RZKNQWVXFWQBGF-CYBMUJFWSA-N	286.375	4.342	0	40	CIAB	
CCc1ccc(NCc2ccc(O)c(Cl)c2)cc1	43476912	KOWJJSKCMHZTFK-UHFFFAOYSA-N	261.752	4.220	0	40	CIAB	
CC(C)c1ccc(C(=O)N(C)c2ccccc2)cc1	46469294	TVEOHEJRAZTWGQ-UHFFFAOYSA-N	253.345	4.087	0	40	CIAB	
c1ccc(-c2cnc(NCc3cccs3)s2)cc1	95962919	OXLHNBMRUHDMAF-UHFFFAOYSA-N	272.398	4.484	0	40	CIAB	
CC1(C)[C@H]2C[C@H]1CC[C@@H]2CCOC(=O)c1ccccc1O	100477455	GDPBFLNTKYRSFR-NFAWXSAZSA-N	288.387	4.011	0	40	CIAB	
CCNc1cccc(-c2nc3cc(CC)ccc3o2)c1	226284428	QAQAMZUNWYXRNX-UHFFFAOYSA-N	266.344	4.489	0	40	CIAB	
O=C(O)c1sc2ccc(C(F)(F)F)c(F)c2c1Cl	228938697	CLEWNPFFFKBJCL-UHFFFAOYSA-N	298.644	4.411	0	40	CIAB	
O=C(OCc1ccccc1F)C12CC3CC(CC(C3)C1)C2	247343714	AXZOUIVZUAFCFN-UHFFFAOYSA-N	288.362	4.085	0	40	CIAB	
CCCc1oc2cc(O)ccc2c(=O)c1Oc1ccccc1	44297	NTRPJFAPUHWJCK-UHFFFAOYSA-N	296.322	4.243	0	40	CIAB	
Cc1cc(C)cc(N2C(=O)CS[C@H]2c2cccs2)c1	99286	HUZQOJZBFAOJJW-HNNXBMFYSA-N	289.425	4.144	0	40	CIAB	
Cc1ccc(C)c(OC(=O)c2ccc(Cl)cc2)c1	363142	LXHPZQLDDJNBKO-UHFFFAOYSA-N	260.720	4.176	0	40	CIAB	
COc1cc2cc(C)nc(-c3ccccc3)c2cc1OC	487783	SLRFCNJJTTVREW-UHFFFAOYSA-N	279.339	4.227	0	40	CIAB	biogenic
c1ccc2c(c1)SCCCSCCCS2	1632297	PJUMTQDSMPFWGI-UHFFFAOYSA-N	256.461	4.398	0	40	CIAB	
CC(C)OC(=O)N(C(=O)OC(C)C)c1ccc(Cl)cc1	1732318	DWISBEHKXUZEID-UHFFFAOYSA-N	299.754	4.236	0	40	CIAB	
C=C1c2ccccc2C[C@@H](CCN(C)C)c2ccccc21	2149887	ODNWXHGQXNJQFP-QGZVFWFLSA-N	277.411	4.340	0	40	CIAB	
O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1	4312921	HUULOHHLGLJHED-UHFFFAOYSA-N	256.248	4.246	0	40	CIAB	
ClC1(Cl)[C@H](c2ccccc2)N1c1ccccc1	4706294	VPNWEYBYCCRPSV-CWQZNGJJSA-N	264.155	4.379	0	40	CIAB	
CC[C@@H](C)CC1(C(=O)OCCN(CC)CC)CCCCC1	6411698	LKBBXGQZBJNDSV-MRXNPFEDSA-N	297.483	4.258	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@@H]2Cc3ccc(C)cc3S2)c1	11424776	NWABQLDMSADTQF-KRWDZBQOSA-N	297.423	4.267	0	40	CIAB	
c1ccc2c(c1)NC1(CCCC1)n1c-2nc2ccccc21	13124391	FNILECIMVOQFFD-UHFFFAOYSA-N	275.355	4.356	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H](C)c2ccccc2)c(C)c1	13788719	QTJLAVUEOTXTEJ-CQSZACIVSA-N	284.428	4.351	0	40	CIAB	
CCCC[C@@H](CC)CNC(=S)NCc1ccc(C)cc1	13820148	VAOBKQUMDLAMGL-OAHLLOKOSA-N	292.492	4.176	0	40	CIAB	
CCCCS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C	13948599	AAHUPPQYSMBQSZ-UHFFFAOYSA-N	297.464	4.475	0	40	CIAB	
CC1(C)C[C@](C)(c2ccccc2)c2cccc(C(=O)O)c2N1	19819535	GOBZQXCZZZYWEW-LJQANCHMSA-N	295.382	4.285	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1cc(C)nn1C1CCCC1	32648597	XQUQNUHYFNRBOW-AWEZNQCLSA-N	291.439	4.462	0	40	CIAB	
CN(C(=O)CSc1ccc(Cl)cc1)C1CCCCC1	33584157	QIIYBHJMIYUCQF-UHFFFAOYSA-N	297.851	4.223	0	40	CIAB	
COc1ccc2nc(Nc3ccccc3F)sc2c1	36696655	BEOHVJQPQWTMQQ-UHFFFAOYSA-N	274.320	4.188	0	40	CIAB	
COc1ccccc1C(=O)c1c[nH]c2cc(Cl)ccc12	37367975	XIDCCGPGWWACSI-UHFFFAOYSA-N	285.730	4.061	0	40	CIAB	
O=C1CCCC[C@H]1Sc1nc(-c2ccccc2)cs1	48309401	VRZJBWFVHHNEDA-CQSZACIVSA-N	289.425	4.414	0	40	CIAB	
Cc1nc2cc(C(=O)Nc3cccc(C)c3C)ccc2o1	49677095	RMHOKQNOFIKJNK-UHFFFAOYSA-N	280.327	4.005	0	40	CIAB	
COc1cc(C=O)c(Cl)cc1OCc1ccc(C)cc1	95094965	SXWWJFHCTHFGQI-UHFFFAOYSA-N	290.746	4.049	0	40	CIAB	
CSc1ccccc1NCCOc1ccc(F)cc1	96967515	IDXIFDGZCZSRAP-UHFFFAOYSA-N	277.364	4.039	0	40	CIAB	
CC(C)(C)c1cc(Br)ccc1N1CCCC1	113702784	IBGFIMUGUVAACQ-UHFFFAOYSA-N	282.225	4.347	0	40	CIAB	
COc1cccc([C@H](O)c2c(C)ccc3ccccc23)c1	160987144	OUQCGOJDWRPYPE-IBGZPJMESA-N	278.351	4.239	0	40	CIAB	
CCc1ccc2nc(-c3cccc(F)c3)nc(S)c2c1	257300661	RVFPWLWAIINKNO-UHFFFAOYSA-N	284.359	4.287	0	40	CIAB	
CCCC[C@H](C(=O)O)N1c2ccccc2[C@H](C)CC1(C)C	260616117	FHBMPPQYQHNUNY-CZUORRHYSA-N	289.419	4.422	0	40	CIAB	
CCc1cc(C(=O)C(Cl)(Cl)Cl)ccc1Cl	382714581	JFDORJULZJLBTE-UHFFFAOYSA-N	285.985	4.455	0	40	CIAB	
O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccco1	86414	ITSJXNLSSAAKJV-UHFFFAOYSA-N	294.335	4.295	0	40	CIAB	
Cc1ccccc1-c1nnc(-c2ccccc2C)o1	338627	PMGVHHSGIQBGCK-UHFFFAOYSA-N	250.301	4.020	0	40	CIAB	biogenic
COC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1	515143	YEWNNLSPVFSJJF-UHFFFAOYSA-N	298.382	4.350	0	40	CIAB	
Cc1ccc(C(=O)Nc2coc(-c3ccc(C)cc3)n2)cc1	1515327	DVXJUGFRIORVQX-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
CCC1(O)C[C@@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C1	1582014	IQHJPMRZLRSPJV-YOFSQIOKSA-N	295.426	4.336	0	40	CIAB	
c1ccc(Nc2ncc(-c3nc4ccccc4o3)cn2)cc1	3013058	PVGMNAATZHLUKG-UHFFFAOYSA-N	288.310	4.028	0	40	CIAB	
Cc1ccc(C(c2ccc(C)o2)c2ccccc2O)o1	3846750	QGZIBMMKJGUNEM-UHFFFAOYSA-N	268.312	4.375	0	40	CIAB	biogenic
CCCN(CCC)C(=O)c1ccccc1SCC	6398224	QZNISJYTHGAKFK-UHFFFAOYSA-N	265.422	4.061	0	40	CIAB	
CC[C@@H]1CCCCN1C(=S)Nc1ccc(Cl)cc1	7074082	WOUSBGYOOBCOSI-CYBMUJFWSA-N	282.840	4.301	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc(N3CCCCC3)cc2)c1	7504902	QBJNUQPKSOMJNZ-UHFFFAOYSA-N	294.398	4.238	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2ccc(CC)cc2)cc1	10328105	LFYLCOYKTXSPGS-UHFFFAOYSA-N	281.399	4.383	0	40	CIAB	
COc1cccc([C@H]2CCCN2C(=O)Nc2ccccc2)c1	10410504	ATSZGLONHIMUJY-QGZVFWFLSA-N	296.370	4.064	0	40	CIAB	
CC(/C=C/c1nc2ccccc2c(=O)[nH]1)=C\c1ccccc1	12374280	BPVOELJLVPXRQF-LDHFCIDVSA-N	288.350	4.040	0	40	CIAB	
CC(C)(C)c1csc(NC(=O)Nc2cccc(F)c2)n1	28227839	RCTDYBLIJRZDGU-UHFFFAOYSA-N	293.367	4.224	0	40	CIAB	
COc1cccc(Nc2ccnc3ccc(F)cc23)c1	32607134	UJKQXTFQDHLCSO-UHFFFAOYSA-N	268.291	4.126	0	40	CIAB	
C[C@@H](CC(=O)Nc1ccc2ccccc2n1)c1ccccc1	32731963	MIIDZNKCIAXMJD-AWEZNQCLSA-N	290.366	4.367	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(C(C)C)cc2)cc1F	36819401	NKJLTLWOZVTWKK-UHFFFAOYSA-N	256.320	4.489	0	40	CIAB	
Cc1cc(C)cc([C@@H](O)c2ccc(Br)cc2)c1	37746017	LGRGJTKMUKMLOR-HNNXBMFYSA-N	291.188	4.148	0	40	CIAB	
O=C(c1cccc(Cl)c1)c1cnc2ccccc2c1	37761554	GQPWNSQWCKNLFA-UHFFFAOYSA-N	267.715	4.119	0	40	CIAB	
COc1cccc(OCc2nc3ccccc3n2C(C)C)c1	41146185	PEWITZWLSFCEMT-UHFFFAOYSA-N	296.370	4.205	0	40	CIAB	
Clc1cnc2oc(-c3ccccc3Cl)nc2c1	74328645	IQJZOYAZWZREPC-UHFFFAOYSA-N	265.099	4.197	0	40	CIAB	
C[C@H](NCc1ccc(Cl)nc1)[C@H](C)c1ccccc1	83473730	XWOVXHCQBHLQIT-STQMWFEESA-N	274.795	4.017	0	40	CIAB	
O=C(c1ccccc1)C12CCC3C[C@@H](C[C@H](C3)C1)C2	104188038	IPUHRYLUOPTOLV-DIODGJHASA-N	254.373	4.476	0	40	CIAB	
O=C(/C=C/c1ccc(F)cc1)Nc1ccc2ncccc2c1	105058893	QKTQBIOEZGUMAD-BJMVGYQFSA-N	292.313	4.026	0	40	CIAB	
Cc1ccc([C@H](NC(=O)C(C)C)c2ccccc2)c(C)c1	223122770	QYYYVJGQUIIEOV-GOSISDBHSA-N	281.399	4.165	0	40	CIAB	
Cc1nc(NC(=S)NC2CCCCCC2)ccc1Cl	224040332	DTHLOKGWGZDIEQ-UHFFFAOYSA-N	297.855	4.053	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1ccc(OCC)c(C)c1	225116104	USIDLAFTGFQTJZ-OAHLLOKOSA-N	291.435	4.340	0	40	CIAB	
CC(C)(C)OC(=O)n1ccc2cccc(C(F)F)c21	225737313	SJYUBAUQVBUOPL-UHFFFAOYSA-N	267.275	4.362	0	40	CIAB	
CCCC(=O)Nc1c(CC)cc(Br)cc1CC	226098019	QYBSTQUYMZCBHX-UHFFFAOYSA-N	298.224	4.313	0	40	CIAB	
COC(=O)CCCCC(=O)c1c(C)ccc2ccccc12	575358340	HNLYZUMIHDEBBZ-UHFFFAOYSA-N	284.355	4.064	0	40	CIAB	
O=C1C[C@@H](c2ccccc2)Oc2ccc(Cl)cc21	161041	JTHUHLHYZHHUMR-HNNXBMFYSA-N	258.704	4.047	0	40	CIAB	
Cc1cnccc1/C=C/c1ccc(Br)cc1	194445	OMUXFLREXKFRMM-GORDUTHDSA-N	274.161	4.323	0	40	CIAB	
COc1ccccc1CCC(=O)c1c(C)cccc1C	2516464	UOMMMQAQEQZTEG-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cc1ccc(-c2nn(-c3ccccc3Cl)cc2C=O)cc1	3394889	MROCUPUUSXGKGQ-UHFFFAOYSA-N	296.757	4.314	0	40	CIAB	
CCc1cccc(NC(=O)/C=C/c2cccc(F)c2)c1	3473303	ODXHJLKZHZOVQH-MDZDMXLPSA-N	269.319	4.040	0	40	CIAB	
COc1cc2ccccc2cc1C(=O)NCC1CCCCC1	3549792	JARUJQREDIIOSR-UHFFFAOYSA-N	297.398	4.159	0	40	CIAB	
COc1ccc(C2=C(c3ccc(OC)cc3)OCCC2)cc1	3844231	NESQAMPVNBIQAL-UHFFFAOYSA-N	296.366	4.383	0	40	CIAB	biogenic
Cc1ccc([C@@H]2CN=N[C@]23CCc2ccccc2C3=O)cc1	4664595	JUXIXWFVFXPKRI-PKOBYXMFSA-N	290.366	4.112	0	40	CIAB	
C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1N=O	4794778	RWKOJNGGTGPTAK-SWLSCSKDSA-N	267.332	4.120	0	40	CIAB	
CCCCN(CCCC)C(=N)OC1CCCCC1	4803215	OFJJXJASDYGQOJ-UHFFFAOYSA-N	254.418	4.173	0	40	CIAB	
CCc1cc2ccccc2nc1SCCN(CC)CC	4929968	WRXJMFHTNYREBB-UHFFFAOYSA-N	288.460	4.231	0	40	CIAB	
CSc1ccccc1COC(=O)Nc1ccc(C)cc1	5415060	FQRCBJDYEOKREQ-UHFFFAOYSA-N	287.384	4.466	0	40	CIAB	
CCSc1ccccc1C(=O)Nc1ccc(F)cc1	6439986	NMKFASKOYNZGBG-UHFFFAOYSA-N	275.348	4.190	0	40	CIAB	
S=c1sc(S)nn1-c1ccc(Cl)c(Cl)c1	6508875	FEFHFVSDMUAFSF-UHFFFAOYSA-N	295.241	4.259	0	40	CIAB	
CC(C)(C)NCc1cccc(OCc2ccccc2)c1	6882583	HHGIJAONAWPJNQ-UHFFFAOYSA-N	269.388	4.154	0	40	CIAB	
C[C@H](NC(=O)c1cc2c(s1)CCCCC2)c1ccco1	8316207	WUYKIBXIWAMKFZ-NSHDSACASA-N	289.400	4.101	0	40	CIAB	
Cc1ccc(NCc2ccc3c(c2)CC(C)(C)O3)cc1	10299493	IOBDWFILBIAQEP-UHFFFAOYSA-N	267.372	4.321	0	40	CIAB	
Cc1cc(F)ccc1NC(=S)Nc1ccccc1F	13937296	QENOKGFKGYTDMB-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
CC[C@@H](C)NCc1ccc(-c2ccccc2Cl)o1	20876032	LPXRYTJRPHNEEO-LLVKDONJSA-N	263.768	4.488	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(F)cc2)c(C)c1	30751101	CEADFIGGVDCAKK-XKOZXHHJSA-N	297.373	4.333	0	40	CIAB	
CC(C)c1nc(CC(=O)Nc2cccc(Cl)c2)cs1	31663566	JIQBVSARYDLTQT-UHFFFAOYSA-N	294.807	4.101	0	40	CIAB	
Cc1ccc(NC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1F	35827638	WPDYNKLIBHHFBA-ITDIGPHOSA-N	278.371	4.080	0	40	CIAB	
O=C(CCCSc1ccccc1)Nc1ccccc1F	40159988	LFLKGKYAFHFARP-UHFFFAOYSA-N	289.375	4.337	0	40	CIAB	
Cc1cccnc1C(=O)c1cccc(Oc2ccccc2)c1	45028671	CLGUZBIRDWZTAA-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
CC1(C)C=CN(c2ccc(Cl)c(Cl)c2)C(S)=N1	54957147	BPFWASMIJSWGAW-UHFFFAOYSA-N	287.215	4.392	0	40	CIAB	
CCc1cc(N)cc2nc(Cc3ccc(Cl)cc3)oc12	73642637	CWXAPCIMAMEPMQ-UHFFFAOYSA-N	286.762	4.217	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)c1cc(F)cc(F)c1	95916473	NCXRRKPPBLNWOK-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
C[C@]12CC[C@H]3[C@@H](C(=O)C[C@@H]4CCCC[C@@]43C)[C@@H]1CCC2=O	118914987	JBPKEBAGOTVAFP-GINZOMEDSA-N	288.431	4.167	0	40	CIAB	
CCc1ccc(CC(=O)N[C@@H](C)c2cc(C)ccc2C)cc1	222567026	JORKHHAGNSFUAX-INIZCTEOSA-N	295.426	4.286	0	40	CIAB	
Cc1ccc(C)c(NC(=O)CCc2ccc(C)c(C)c2)c1	223304732	WJCKKYVNXZBNPI-UHFFFAOYSA-N	281.399	4.492	0	40	CIAB	
CCCNCc1c(C)n(C(C)C)c2ccc(OCC)cc12	223766268	OBCDVPMMDNUDSW-UHFFFAOYSA-N	288.435	4.429	0	40	CIAB	
CCCNCc1c(C)n(CC)c2ccc(OCCC)cc12	223767044	DSRJEUVPNZVQNH-UHFFFAOYSA-N	288.435	4.258	0	40	CIAB	
CC(C)C(NC(=S)Nc1ccccc1Cl)C(C)C	225325855	WUERYOZGZSMNKG-UHFFFAOYSA-N	284.856	4.307	0	40	CIAB	
Cc1cc(NC(=O)C(C)(C)C)ccc1OCC(C)C	225593008	IVDFTBGUFIRJTR-UHFFFAOYSA-N	263.381	4.014	0	40	CIAB	
Cc1c(N)cccc1C(=O)c1ccc2c3c(cccc13)CC2	226295782	BBTACURYAWDOQM-UHFFFAOYSA-N	287.362	4.060	0	40	CIAB	
Nc1cccc(-c2csc(Nc3ccc(F)cc3)n2)c1	321691	YWCGIOLKMFZWNJ-UHFFFAOYSA-N	285.347	4.275	0	40	CIAB	
Cc1cc(C(=O)Nc2cccc(C)c2C)c2ccccc2n1	411438	KRMBYWZORGZYKB-UHFFFAOYSA-N	290.366	4.412	0	40	CIAB	
c1ccc(C2=NCC[C@@H](c3ccccc3)S2)cc1	1679553	LOOYNODPKUMKDX-HNNXBMFYSA-N	253.370	4.311	0	40	CIAB	
N=C1c2ccccc2CN1c1cccc(C(F)(F)F)c1	3194921	VNYZXAWPYYMSBK-UHFFFAOYSA-N	276.261	4.051	0	40	CIAB	
O=C(CSCc1ccco1)c1ccccc1Cl	3264662	AATOEUAQDZIASA-UHFFFAOYSA-N	266.749	4.049	0	40	CIAB	
Clc1ccc(-c2ccncc2Br)cc1	3880903	JERVDTADAZZTBY-UHFFFAOYSA-N	268.541	4.165	0	40	CIAB	
CC(C)(C)SCCNC(=O)c1ccc(C(C)(C)C)cc1	5613760	NGEYAJZXSDJYLP-UHFFFAOYSA-N	293.476	4.246	0	40	CIAB	
CCc1ccc(NC(=O)[C@H](C)Nc2cccc(C)c2C)cc1	7042166	CBURUARQDOSKPS-HNNXBMFYSA-N	296.414	4.305	0	40	CIAB	
O=C1C[C@@H](c2ccccc2C(F)(F)F)c2sccc2N1	12375445	SDVYMDYJHAGVQM-VIFPVBQESA-N	297.301	4.241	0	40	CIAB	
C[C@@H](NC(=O)c1c(F)cccc1Cl)c1ccccc1F	12764910	RDRZSKFWQCVQQQ-SECBINFHSA-N	295.716	4.109	0	40	CIAB	
Cc1ccc(C)c(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1	40095027	AFGZOOJLPCKNPW-HOTGVXAUSA-N	286.419	4.347	0	40	CIAB	
O=C(CCCc1cccs1)NC1CCCCCCC1	40160897	UBLJYHUYKJPTMM-UHFFFAOYSA-N	279.449	4.300	0	40	CIAB	
CCc1ccc(CCC(=O)NC[C@H](C)c2ccccc2)cc1	60530772	CSZBQOJXESMNDN-INIZCTEOSA-N	295.426	4.102	0	40	CIAB	
CC[C@@H]1CCCCN1c1ncnc2c1oc1ccccc12	68838895	VCPXHNOIMUIXQK-GFCCVEGCSA-N	281.359	4.145	0	40	CIAB	
CC(C)c1noc([C@H](C)N[C@H](C)c2ccc(Cl)cc2)n1	69444103	MRFNLOVSVRMPOJ-MNOVXSKESA-N	293.798	4.258	0	40	CIAB	
Cc1cc(C(=O)c2ccccc2)cnc1Nc1ccccc1	72222274	XALCKZMUPZNJEA-UHFFFAOYSA-N	288.350	4.365	0	40	CIAB	
Cc1ccc(COc2cc(C(=O)O)cc3occc23)cc1	72228310	JLJXRMPAHGSBCI-UHFFFAOYSA-N	282.295	4.018	0	40	CIAB	
Brc1nc2c(cc3c4c(cccc42)CC3)s1	85393790	CPZAOOKNQZYXMS-UHFFFAOYSA-N	290.185	4.311	0	40	CIAB	
Cc1cc(C)c(C(=O)c2cc(F)c(F)cc2F)cc1C	95917391	PFMBBIJNSXADEQ-UHFFFAOYSA-N	278.273	4.260	0	40	CIAB	
CC1=C[C@@H](C)[C@@H](COC(=O)Nc2ccccc2)[C@H](C)C1	101120252	WRTSBCJINMXFGX-IIAWOOMASA-N	273.376	4.474	0	40	CIAB	
CC(C)[C@@H]1Cc2c(cccc2-c2ccccc2)C1=O	147867351	DKYAMPFHZOXPBD-INIZCTEOSA-N	250.341	4.365	0	40	CIAB	
Fc1ccccc1-c1nc2ccc(-n3cccc3)cc2o1	216741609	CIKXPNDWAOZCMW-UHFFFAOYSA-N	278.286	4.425	0	40	CIAB	
O=C1CCCC[C@@H]1[C@@H]1CCCCCN1Cc1ccccc1	217463872	SAESRSLNLIIPIA-MSOLQXFVSA-N	285.431	4.191	0	40	CIAB	
O=C(NCc1cccc2ccccc12)c1cccc(Cl)c1	222825126	YGMWMWJUZFZWPL-UHFFFAOYSA-N	295.769	4.423	0	40	CIAB	
CC[C@@H](C)Oc1ccc(NC(=O)C2(C)CCCC2)cc1	225596245	XWFKYFCODTZSKN-CYBMUJFWSA-N	275.392	4.383	0	40	CIAB	
COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1C	225832579	MZCIHMZHRNXTHD-UHFFFAOYSA-N	291.350	4.409	0	40	CIAB	
CCNc1ccc2oc(-c3ccccc3F)nc2c1	226283095	NXRQGXPVCJGGIQ-UHFFFAOYSA-N	256.280	4.066	0	40	CIAB	
CC(C)c1oc2ccccc2c1C(=O)c1ccncc1	1569	FMDGBNOKORNXFS-UHFFFAOYSA-N	265.312	4.182	0	40	CIAB	in-man
COc1ccc(-c2nc(-c3ccccc3)cs2)cc1OC	892038	GBRFZCYNYHEMAA-UHFFFAOYSA-N	297.379	4.494	0	40	CIAB	
O=C(O)CCc1ccc(-c2cccc(Cl)c2)cc1	1259473	IXDNSJJRSZSCKY-UHFFFAOYSA-N	260.720	4.024	0	40	CIAB	
Cc1cccc(C(=O)CCc2cccc(Cl)c2)c1	2517214	YZPAFZSWRHZPSO-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
Cc1cc(C)cc(NC(=O)Cc2ccc(C)c(C)c2)c1	2617061	IQLLSMZXAPULHK-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
O=C(Oc1ccc(Oc2ccccc2)cc1)c1ccco1	3566582	OOISKFHZOOPSIL-UHFFFAOYSA-N	280.279	4.291	0	40	CIAB	
CCOc1ccc(NC(=O)[C@H]2[C@H]3C=CCCCC[C@H]32)cc1	4525186	LXNGQYSZVKCZLE-BBWFWOEESA-N	285.387	4.016	0	40	CIAB	
Cn1c(-c2ccccc2)cnc1NCc1cccc(Cl)c1	4678148	RQTMBSACHPPMCJ-UHFFFAOYSA-N	297.789	4.353	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1C(=O)Nc1c[nH]c2ccccc12	5299923	UOSOVBJKEPMHSB-GFCCVEGCSA-N	291.354	4.151	0	40	CIAB	
CCn1/c(=N/CCc2ccccc2)ccc2cc(C)ccc21	6878605	SSDLYQYRKOZEEN-QZQOTICOSA-N	290.410	4.113	0	40	CIAB	
Cc1cccc(Oc2ncnc3sccc23)c1C	7983255	DSBQPGBLRHFCAG-UHFFFAOYSA-N	256.330	4.100	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1)Nc1ccc(F)cc1	11595563	LOPCQCPNYOUMJY-UHFFFAOYSA-N	277.726	4.050	0	40	CIAB	
Cc1c(C(=O)N2CCC(C)CC2)oc2ccc(Cl)cc12	12918036	YEHKHGQQKNJTLX-UHFFFAOYSA-N	291.778	4.267	0	40	CIAB	
CC(C)CCN1CCN(CCC(C)C)[C@H]2CCCC[C@@H]21	19365567	OYSVALUQVIHYRR-ROUUACIJSA-N	280.500	4.007	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@H]2CCCc3ccccc32)cc1	24613176	NBLIKZIBRWBKFZ-IBGZPJMESA-N	293.410	4.121	0	40	CIAB	
Cc1ccc(OCc2cccc(F)c2)c2c1[C@@H](C)CC2=O	25823314	USLFIZHLBJFECE-LBPRGKRZSA-N	284.330	4.403	0	40	CIAB	
CCc1ccc2nc(NC(=O)c3cccs3)sc2c1	27698804	GSOLAXSISPDUIM-UHFFFAOYSA-N	288.397	4.173	0	40	CIAB	
Cc1cccc(C(=O)Nc2cc(-c3ccc(F)cc3)no2)c1	27992706	VFSJNIRBMAHDJQ-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
CCCc1nn2c(C)c(-c3ccc(C)c(C)c3)nc2s1	40964879	PTIDHWCPAZZFRV-UHFFFAOYSA-N	285.416	4.336	0	40	CIAB	
CSc1ccc(NC(=O)N[C@H]2CCC[C@H](C)C2)cc1	48341661	BMXDSPLCEHVSFN-AAEUAGOBSA-N	278.421	4.109	0	40	CIAB	
CCc1ccc(CC)n1CCn1c(CC)ccc1CC	71255387	XHPOSRRSRVIMIG-UHFFFAOYSA-N	272.436	4.239	0	40	CIAB	
CCC[C@H](O)c1ccc(SC(F)(F)F)cc1	82677191	LIRLBGKOOLTIKW-JTQLQIEISA-N	250.285	4.132	0	40	CIAB	
O[C@@H]1CCCC[C@H]1c1ccc(SC(F)(F)F)cc1	95740121	BEXNTLIGILQLIN-NWDGAFQWSA-N	276.323	4.317	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)C(F)(F)C(F)(F)F)cc1	95916160	JZINRVGWZSSDBU-UHFFFAOYSA-N	280.236	4.364	0	40	CIAB	
COc1ccc(CC(=O)c2ccc(Cl)c(C)c2)cc1	95916543	KQRFTHRPHOYKCR-UHFFFAOYSA-N	274.747	4.082	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1C	223446196	IHPXUJFYFGPVFE-UHFFFAOYSA-N	283.371	4.343	0	40	CIAB	
Cc1cc(C)c(C(=O)NCCSC2CCCC2)cc1C	225653830	FKQLATVZIXPRPE-UHFFFAOYSA-N	291.460	4.017	0	40	CIAB	
CCC(C)(C)NC(=O)c1cc(C(C)C)c(OC)cc1C	225666844	IFQAXJPAOJBLCE-UHFFFAOYSA-N	277.408	4.045	0	40	CIAB	
Cc1cccc(CNC(=S)c2cccc(Cl)c2)c1	408578393	XXZAMRJIPHRWEQ-UHFFFAOYSA-N	275.804	4.114	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc3ccccc3c2)c(C)o1	217743	GGCCSQRHCRYFAP-UHFFFAOYSA-N	265.312	4.302	0	40	CIAB	
CC(=O)Nc1ccc(CCCCc2ccccc2)cc1	1556066	PNHKOKHKTQGQLM-UHFFFAOYSA-N	267.372	4.210	0	40	CIAB	
CC[C@H](C)c1ccc(OC[C@H](C)OC(=O)C(C)C)cc1	1583873	DNSYAWKALZLGGC-KBPBESRZSA-N	278.392	4.167	0	40	CIAB	
CCOP(=O)(OCC)/C(F)=C/c1ccc(F)cc1	1648119	YLJOPYBVOOTNFQ-FMIVXFBMSA-N	276.219	4.360	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(F)cc1	1930575	XNOMCULXLMZAKZ-WEVVVXLNSA-N	289.737	4.439	0	40	CIAB	
COc1ccccc1C(=O)CCc1ccccc1SC	2516596	FLMXWASBJXKLLS-UHFFFAOYSA-N	286.396	4.233	0	40	CIAB	
Cc1ccc(C(=O)CCc2ccc(F)cc2)cc1C	2517392	LNTQCMGMTUKQBA-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
CC[n+]1c2c(nc3ccccc31)-c1cccc3cccc-2c13	3074617	CFGRMPOKSQTBMN-UHFFFAOYSA-N	283.354	4.343	0	40	CIAB	
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1O	3875617	SJOXEWUZWQYCGL-HEHGZKQESA-N	276.376	4.010	0	40	CIAB	
CCCC[C@@H](O)CCCCCCCCCCCO	5298616	NOPAQAMCKAVUNW-MRXNPFEDSA-N	258.446	4.431	0	40	CIAB	
c1ccc(CNCc2csc(-c3ccccc3)n2)cc1	6787285	PABYPZYHYZDLIE-UHFFFAOYSA-N	280.396	4.100	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2cc(F)cc(F)c2)c(C)c1	7651747	IITAQFZASMROMJ-UHFFFAOYSA-N	275.298	4.142	0	40	CIAB	
CCOc1cc(C=O)c(Sc2ccccc2)cc1OC	8729763	WHQURNFKZJRJKI-UHFFFAOYSA-N	288.368	4.058	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc2ccccc2c1	13952688	OEKMFEVQXNMWPJ-GASCZTMLSA-N	297.398	4.008	0	40	CIAB	
COc1ccc(O[C@@H](C)CNc2cc(C)ccc2C)cc1	19737782	HDAZEZOTEIRNEK-HNNXBMFYSA-N	285.387	4.191	0	40	CIAB	
CC[C@@H](NC(=O)Nc1ccc2c(c1)CCC2)c1ccccc1	20573044	SAGFNSKQTGAVLU-GOSISDBHSA-N	294.398	4.448	0	40	CIAB	
O=C(Nc1ccc(SC2CCCC2)cc1)c1ccncc1	30183819	YPVVIAZEWJPHKK-UHFFFAOYSA-N	298.411	4.369	0	40	CIAB	
CCc1ccc(C(=O)CC2(CC(=O)O)CCCCC2)cc1	37364736	XGVMMBHHYKNWJL-UHFFFAOYSA-N	288.387	4.247	0	40	CIAB	
Cc1cccc(NC(=O)N2CCC[C@H]2c2ccsc2)c1	40527904	YFKQLZSIILKSJD-HNNXBMFYSA-N	286.400	4.426	0	40	CIAB	
COc1ccccc1C1CCN(CCc2ccccc2)CC1	45221779	FJEFZCUFPKPFGE-UHFFFAOYSA-N	295.426	4.117	0	40	CIAB	
CCN1CCCC[C@H]1c1cccnc1Oc1ccccc1	72212216	KSPHDUOUEMVINH-KRWDZBQOSA-N	282.387	4.421	0	40	CIAB	
CC[C@H](C)CN1CCC(C(=O)c2ccc(Cl)cc2)CC1	95410290	XGXWRZDJAAIVPJ-ZDUSSCGKSA-N	293.838	4.281	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(F)c(F)c2F)cc1Cl	95916415	OPHFDNRQHHIGMD-UHFFFAOYSA-N	284.664	4.297	0	40	CIAB	
CCc1ccc(CC)c(CNC(=O)C2CCCCC2)c1	224278007	UKDIBIDKEFKQHU-UHFFFAOYSA-N	273.420	4.008	0	40	CIAB	
CC(C)C1(NC(=S)Nc2ccc(F)c(F)c2)CCCC1	225860738	ZJNIPOZPCRWKQZ-UHFFFAOYSA-N	298.402	4.220	0	40	CIAB	
CCc1ccc(-c2cc(C(=O)OC)c3ccccc3n2)cc1	115720	XHZYCRCWVSOPLW-UHFFFAOYSA-N	291.350	4.251	0	40	CIAB	
COc1ccc(NC(=O)C[C@@H](C)Cc2ccc(C)cc2)cc1	249114	ACUXTSQUIJIOTK-HNNXBMFYSA-N	297.398	4.211	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1cccc(F)c1F	2378966	NOQALPJKZGDGLR-UHFFFAOYSA-N	298.329	4.051	0	40	CIAB	
O=C(/C=C/c1cccc(F)c1)Nc1ccc(Cl)cc1	3549299	MGGVVOSCIBMDEI-RUDMXATFSA-N	275.710	4.131	0	40	CIAB	
c1ccc(C2=NNc3nc4c5ccccc5ccc4n3C2)cc1	4035881	WHRFBZUYIZCXGY-UHFFFAOYSA-N	298.349	4.019	0	40	CIAB	
CCCC[C@H](CC)C(=O)n1c(C)nc2ccccc21	5467557	CNOQHDIPTKHWCR-ZDUSSCGKSA-N	258.365	4.201	0	40	CIAB	
O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)C1CC1	5578361	MXBYYZHOLHGBGC-UHFFFAOYSA-N	298.411	4.037	0	40	CIAB	
CCCCN[C@H](C(=O)c1ccccc1)c1ccccc1	5973609	ZJVGIBQMAOGFQJ-KRWDZBQOSA-N	267.372	4.000	0	40	CIAB	
CC[C@@H](C)NC(=O)c1sc2cc(C)ccc2c1Cl	6116480	XMLXIBLTNCYMSU-SECBINFHSA-N	281.808	4.391	0	40	CIAB	
Cc1ccc(CNC(=O)Nc2cccc3ccccc23)cc1	11004503	XMHZRVQXAUSWIC-UHFFFAOYSA-N	290.366	4.470	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=S)Nc2cccc(F)c2)cc1	13816098	CCROAHVXFZERQJ-GFCCVEGCSA-N	288.391	4.182	0	40	CIAB	
CSc1ccc([C@@H](C)NC(=O)c2ccc(C)cc2)cc1	20025362	YRJYPOANKQXVGB-CYBMUJFWSA-N	285.412	4.208	0	40	CIAB	
CC[C@H](C(=O)N(Cc1ccsc1)C1CC1)c1ccccc1	49521841	SAXGBSWLUMHOBR-KRWDZBQOSA-N	299.439	4.433	0	40	CIAB	
COc1ccc(NC(=O)Nc2c(C)cccc2C)c(C)c1	51355827	RERDXWZOEZWTAF-UHFFFAOYSA-N	284.359	4.264	0	40	CIAB	
C[C@@H](CCc1ccccc1)Sc1nnc(-c2ccc[nH]2)o1	54915492	ZQIKUMNSOGICPT-LBPRGKRZSA-N	299.399	4.178	0	40	CIAB	
Cc1ccccc1OCc1ccc(Br)cc1	70236506	RBZVSDGVPYMVOU-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	
CC(=O)N1CCc2cc(N[C@@H](C)c3cccc(C)c3)ccc21	79082206	QYYBLURKXMYXIF-AWEZNQCLSA-N	294.398	4.077	0	40	CIAB	
CCCCCCc1ccc(C(=O)c2ncco2)cc1	85651154	VEGGMCLDNBNKTL-UHFFFAOYSA-N	257.333	4.028	0	40	CIAB	
C[C@@H](NCCC1=CCCC1)c1nc2c(s1)CCCC2	90798345	XHBCXYVFNKFFDA-GFCCVEGCSA-N	276.449	4.173	0	40	CIAB	
CCN1C(=O)[C@H](Cc2ccc(Cl)cc2)c2ccccc21	101014387	KXWDJRUQGLUFFD-OAHLLOKOSA-N	285.774	4.033	0	40	CIAB	
CCCCSc1nnc(C)n1-c1ccc(Cl)cc1	409102218	VIFSIQIGOYVLFX-UHFFFAOYSA-N	281.812	4.121	0	40	CIAB	
Cc1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1	101139	ZKJKBKNETYPKSC-UHFFFAOYSA-N	297.398	4.310	0	40	CIAB	
O=C(Nc1ccc2ncccc2c1)c1cc2ccccc2o1	1425387	IBOYACCITFYCCU-UHFFFAOYSA-N	288.306	4.233	0	40	CIAB	
CCC(CC)(c1ccccc1)[C@@H](O)c1ccccc1	1555289	XOBQKGMTTXFPNC-KRWDZBQOSA-N	254.373	4.478	0	40	CIAB	
C[C@@H](C(=O)O)C1=C(c2ccccc2)CCc2ccccc21	1689903	WIUGEYMRFRMQSQ-CYBMUJFWSA-N	278.351	4.264	0	40	CIAB	
Cc1ccc(CCC(=O)c2ccccc2C)cc1C	2517628	TUOBDTMGSUBOEP-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
O=C(O)c1cccc(NCc2cccc3ccccc23)c1	2648416	ARJAUDUVMDFLGM-UHFFFAOYSA-N	277.323	4.150	0	40	CIAB	
CCOc1cc(CNc2cccc(Cl)c2)ccc1OC	4723305	IJPCZZSRCPLDDN-UHFFFAOYSA-N	291.778	4.359	0	40	CIAB	
Cc1nc(NCCC(C)C)c2oc3ccccc3c2n1	5255245	DEDFPKBOEUTTRL-UHFFFAOYSA-N	269.348	4.142	0	40	CIAB	
O=C(Nc1cccc(OC2CCCC2)c1)[C@@H]1CC=CCC1	12933073	LZONLXGXJSYMQI-CQSZACIVSA-N	285.387	4.303	0	40	CIAB	
C[C@H](NC(=O)[C@@H]1CCCc2ccccc21)c1cccc(F)c1	13018022	LFUDXLITDZPPOL-SCLBCKFNSA-N	297.373	4.123	0	40	CIAB	
CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(C)cc1C	14013238	QDJOWPQKBSQWRC-SFHVURJKSA-N	297.398	4.408	0	40	CIAB	
Nc1ccc(Oc2ccc(F)cc2F)c(C(F)(F)F)c1	14630279	MEVZWAIJECJJAU-UHFFFAOYSA-N	289.203	4.358	0	40	CIAB	
Cc1cc([C@H]2CCCCCN2Cc2ccc(F)cc2)on1	19120258	FUXYRWYSRJHZGF-MRXNPFEDSA-N	288.366	4.239	0	40	CIAB	
Cc1ccc(C(=O)Oc2ccc(Cl)c3ccccc23)cn1	22411968	QEPJIIIVEVLQMH-UHFFFAOYSA-N	297.741	4.416	0	40	CIAB	
Cc1ccc(-c2cc(C(F)F)c3c(C)noc3n2)cc1	36617349	MBPHCNZKUPSNRN-UHFFFAOYSA-N	274.270	4.444	0	40	CIAB	
CN(C(=O)Nc1cccc(OC(F)F)c1)C1CCCCC1	40120526	YBZWGDYMEOECKV-UHFFFAOYSA-N	298.333	4.084	0	40	CIAB	
CC[C@H](C(=O)NC[C@H](C)c1ccccc1)c1ccccc1	40160129	JFUHSMFCSYLSMD-YJBOKZPZSA-N	281.399	4.100	0	40	CIAB	
C[C@@H](NCc1cscn1)c1cccc2ccccc12	40420866	DTJPTFGGLWZFQG-GFCCVEGCSA-N	268.385	4.147	0	40	CIAB	
Cc1ccc(NC(=O)N[C@@H](C)c2ccccc2C)c(C)c1	43143405	RVHZIURHROVMDX-HNNXBMFYSA-N	282.387	4.495	0	40	CIAB	
Cc1ccc2nc(Nc3nc4ccc(N)cc4s3)oc2c1	57352645	ONARIHDOFJFMCQ-UHFFFAOYSA-N	296.355	4.072	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)N[C@@H]2CCc3ccccc32)cc1	72331406	HTYCIKNGFBMAQH-GOSISDBHSA-N	293.410	4.401	0	40	CIAB	
O=C(Cc1cccc(Cl)c1)N[C@@H]1CCCc2ccccc21	224011178	YMSLTBPGVREPKA-QGZVFWFLSA-N	299.801	4.076	0	40	CIAB	
COc1cccc([C@@H](O)c2ccc3c4c(cccc24)CC3)c1	226295883	CBCBNIFMGZZDLA-HXUWFJFHSA-N	290.362	4.029	0	40	CIAB	
S=C(NCc1ccccc1)c1cccc2ccccc12	408572238	HNTLXPHGRMHWCW-UHFFFAOYSA-N	277.392	4.305	0	40	CIAB	
c1ccc(Nc2nnc(C3CCCCC3)s2)cc1	1501040402	PWQHDWXQAKTHNM-UHFFFAOYSA-N	259.378	4.329	0	40	CIAB	
Cc1cccc(NC(=O)c2sccc2-n2cccc2)c1C	1390134	OAGVYVFWJQJLIC-UHFFFAOYSA-N	296.395	4.408	0	40	CIAB	
COc1cnc(SC)nc1Sc1ccc(Cl)cc1	1391852	OTLGFDTXHLGSIZ-UHFFFAOYSA-N	298.820	4.012	0	40	CIAB	
CC(=O)c1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1	1927180	BFWMKCAVSDFURM-BJMVGYQFSA-N	299.757	4.195	0	40	CIAB	
Cc1cc2cc(CNC(=O)c3ccc(Cl)cc3)ccc2[nH]1	4138043	WBBKCQPVBRZLCZ-UHFFFAOYSA-N	298.773	4.060	0	40	CIAB	
O=C(Nc1ccc2c(c1)oc1ccccc12)C(F)(F)F	4427841	UEGXRQSEKBPMEY-UHFFFAOYSA-N	279.217	4.087	0	40	CIAB	
CCCc1c(SCCC(=O)O)nc2ccccc2c1C	4937658	MDRNFCJJDVLSSY-UHFFFAOYSA-N	289.400	4.063	0	40	CIAB	
CCCCCC[C@](C)(O)CCCCO[C@H](C)OCC	5189925	UYTFNWYXXRLDIV-CVEARBPZSA-N	274.445	4.277	0	40	CIAB	
Cc1ccc(C)c(NC(=S)N2[C@@H](C)CCC[C@@H]2C)c1	5689446	XMNWQWKBHUMZBJ-KBPBESRZSA-N	276.449	4.263	0	40	CIAB	
COc1ccc2c(c1)[C@@H](c1ccc3ccccc3c1)OC2=O	5889516	WPUMEKSWZLTUCJ-GOSISDBHSA-N	290.318	4.108	0	40	CIAB	
O=C(NC1CCCCCCC1)c1ccc2ncsc2c1	8230146	RAWNLESEGHXZNG-UHFFFAOYSA-N	288.416	4.139	0	40	CIAB	
Oc1ccc(-c2csc(-c3ccc(F)cc3)n2)c(O)c1	8328963	FFIQDIREKVUVTR-UHFFFAOYSA-N	287.315	4.027	0	40	CIAB	
COCc1cccc(C(=O)Nc2c(C)cc(C)cc2C)c1	12851006	HRJWTWOKKUZUDR-UHFFFAOYSA-N	283.371	4.011	0	40	CIAB	
COc1ccc(NC(=S)Nc2cc(C)ccc2C)cc1	13788740	FOYDWLRDMNXZGG-UHFFFAOYSA-N	286.400	4.121	0	40	CIAB	
CCOc1cccc(Oc2ccc(N)c(C(F)(F)F)c2)c1	14630440	MQUFTUIQIAIWKH-UHFFFAOYSA-N	297.276	4.479	0	40	CIAB	
O=C(c1ccc(Cl)cc1)N1CCC[C@H]2CCCC[C@@H]21	16400807	ZIKQUZDSWWBNQL-DOMZBBRYSA-N	277.795	4.135	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1ccc(F)c(F)c1	22562451	JOXXGPUEHLKKTG-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
CC[C@]12C=CCN(CCc3c([nH]c4ccccc34)/C=C/1)C2	31841393	MSGYVJRBNLKUPF-BLRBJFNZSA-N	278.399	4.005	0	40	CIAB	
O=C(Nc1ccccc1)c1cc(-n2cccc2)ccc1Cl	32104877	DEXWLNIPXQHWSI-UHFFFAOYSA-N	296.757	4.383	0	40	CIAB	
Oc1ccc(-c2nc(-c3ccc4c(c3)CCO4)cs2)cc1	32869538	KFLCQDCHLNNMIK-UHFFFAOYSA-N	295.363	4.118	0	40	CIAB	
CC1=CC=C/C(=C2/Nc3cc(F)ccc3N2C(C)C)C1=N	37439710	VAWSIBNIAHONSO-PRYCOQAESA-N	283.350	4.213	0	40	CIAB	
Cc1nc2ccc(NC(=O)N3CCCC[C@H]3C)cc2s1	40103271	OFUYDZIARLYSNI-SNVBAGLBSA-N	289.404	4.011	0	40	CIAB	
CCOC(=O)/C=C/c1ccc(-c2cccc(Cl)c2C)o1	40537926	WYRBMODXVRTSBU-CSKARUKUSA-N	290.746	4.485	0	40	CIAB	
Cc1sc(-c2cnccn2)nc1-c1cccc(Cl)c1	48366887	ITGQMWUBRSOEOU-UHFFFAOYSA-N	287.775	4.229	0	40	CIAB	
Cc1cccc(C)c1NC(=S)Nc1cc(F)cc(F)c1	53584294	MJXVAORUNBNDCD-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
O=C(c1ccccc1)[C@H](c1ccccc1)N1CCCCCC1	57599101	COFDBLDWYLXQOO-IBGZPJMESA-N	293.410	4.487	0	40	CIAB	
O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCCCC1	59842915	GHFAJJKXKXZYOW-UHFFFAOYSA-N	292.593	4.273	0	40	CIAB	
CC(C(=O)Nc1ccc(Br)cc1)=C1CCCC1	95409543	OUSKERJIPLYJPG-UHFFFAOYSA-N	294.192	4.278	0	40	CIAB	
Fc1ccc(SCc2cc(F)ccc2F)cc1	95733194	XLBQKHCFGDXKSP-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
CC(=O)CC(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C	96171906	YERWLMGNQOSPPL-UHFFFAOYSA-N	290.403	4.166	0	40	CIAB	
Cc1ccc([C@H](NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C2CC2)cc1	107134158	JKMMQVLZKIYGBN-DEYWJSPQSA-N	297.442	4.389	0	40	CIAB	
Cc1ccc(SCCC(=O)NCC2CCCCC2)cc1	223441874	YADXKSSWZPUOBN-UHFFFAOYSA-N	291.460	4.174	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)COCc2ccccc2)cc1	382673623	HCXNFBDBYBWJSG-UHFFFAOYSA-N	282.383	4.384	0	40	CIAB	
CC1(C)[C@@H](c2ccc(F)cc2)CCN1C(=O)CC1CCC1	529949293	RYEPTCDRIMMOSN-MRXNPFEDSA-N	289.394	4.110	0	40	CIAB	
CCCC(=O)Oc1cc(Cl)c(Cl)cc1Cl	1684276	WPMBWUAEMMVHOS-UHFFFAOYSA-N	267.539	4.352	0	40	CIAB	
CC1(C)Cc2ccccc2C(c2nccc3ccccc23)=N1	1755231	GLXXVVJKXUAGSK-UHFFFAOYSA-N	286.378	4.407	0	40	CIAB	
CC(C)=CCC/C(C)=C/CC(C)(C)[C@@H]1NCCO1	2472225	IUSIHBDWTHQPIA-AAWPKVBNSA-N	251.414	4.041	0	40	CIAB	biogenic
Cc1cc(Cl)ccc1NC(=O)Nc1ccc(F)cc1	3183309	UNRROYBXLGOSOI-UHFFFAOYSA-N	278.714	4.432	0	40	CIAB	
Cc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1cccs1)N2	4245201	IHRUTULGRMGZGQ-HFBAOOFYSA-N	271.385	4.301	0	40	CIAB	
CCC[C@@H](OC(C)=O)[C@@H]1C[C@H](C(C)C)CC[C@@H]1C	4705612	AUOHSYUXOISSQC-LCGIIJARSA-N	254.414	4.427	0	40	CIAB	
Cc1ccc(NCc2cc3cccc(C)c3[nH]c2=O)cc1C	5818555	VPNYHZQRFMDUER-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
Cc1ccc(S/C(=C/C(=O)O)c2ccccc2)cc1	6487644	GNNQWSSZESAUBI-RVDMUPIBSA-N	270.353	4.213	0	40	CIAB	
O=C(Nc1cccnc1)c1ccc(-c2ccccc2Cl)o1	6615816	VNKGNGCKKRNIPA-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
COc1cc(/C=C/c2nc3ccccc3s2)ccc1O	7745982	FZVZYJROKUPLJR-VQHVLOKHSA-N	283.352	4.181	0	40	CIAB	
CC(C)(C)NC1=NN=C(c2cccc3ccccc23)CS1	8941928	XHIZCEVXHGVWNR-UHFFFAOYSA-N	297.427	4.035	0	40	CIAB	
Clc1ccc(Oc2ncccn2)c2ccccc12	12803639	XRKXECOMGHKZKP-UHFFFAOYSA-N	256.692	4.076	0	40	CIAB	
Cc1ccc(O[C@@H](C)CN[C@H](C)c2ccccc2)cc1	19737854	JOKLUPQCOGAYQO-JKSUJKDBSA-N	269.388	4.113	0	40	CIAB	
Cc1ccoc1C(=O)Nc1ccccc1C(C)(C)C	21668034	WJKQOYKBBDXJPY-UHFFFAOYSA-N	257.333	4.138	0	40	CIAB	
Clc1ccc(-c2ccn(-c3ccccc3)n2)cc1	26896916	XASCFVXXKMGKOZ-UHFFFAOYSA-N	254.720	4.193	0	40	CIAB	
NCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1	38072395	JYKDCRNRDODAAC-UHFFFAOYSA-N	259.352	4.479	0	40	CIAB	
CCC(C)(C)NC(=O)c1sc(-c2ccccc2)nc1C	57809447	GBHBIKZPGLHJOZ-UHFFFAOYSA-N	288.416	4.037	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)CCCOc1ccccc1	59014302	CISLMBVLZVIFKM-MRXNPFEDSA-N	291.435	4.178	0	40	CIAB	
O=C(CCc1ccccc1)NCc1ccc2ccccc2c1	71861481	IRYXNSBLZZEVIY-UHFFFAOYSA-N	289.378	4.089	0	40	CIAB	
c1ccc(CC[C@H]2CCCN2c2nc3ccccc3o2)cc1	84528506	YSWMFYXKKNDALC-MRXNPFEDSA-N	292.382	4.429	0	40	CIAB	
Cc1nc(C(C)C)sc1[C@@H](C)NCc1ccsc1	89558968	RQFXHJKGIIEDCL-SNVBAGLBSA-N	280.462	4.487	0	40	CIAB	
C[C@H](NCc1cscn1)c1ccc(C(F)(F)F)cc1	95367905	JDSRNBFIJDLYOS-VIFPVBQESA-N	286.322	4.013	0	40	CIAB	
CCCC[C@H](CC)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	102587969	NEZMPHILKONUTC-YXMSTPNBSA-N	265.441	4.144	0	40	CIAB	
Cc1ccc(C(=O)O[C@@H]2C(C)(C)[C@@H]3CC[C@]2(C)C3)cc1	104271584	XWJKMDPWNFMGDU-QGPMSJSTSA-N	272.388	4.367	0	40	CIAB	
COc1ccccc1/C=C/C(=O)NC(C)(C)CC(C)(C)C	223386726	PULJTGDAOVLOQD-VAWYXSNFSA-N	289.419	4.039	0	40	CIAB	
Cc1ccc(CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)c(C)c1	224710797	PMHSAQOUSVBVKV-KRWDZBQOSA-N	295.426	4.340	0	40	CIAB	
O=C1c2ccccc2CCC[C@@]12O[C@H]2c1ccc(Cl)cc1	163848	BGNJFEUJBNAOTK-ZWKOTPCHSA-N	298.769	4.369	0	40	CIAB	
CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2ccccc2)c1	2627754	GCONFWWWRFZKEY-CYBMUJFWSA-N	299.395	4.009	0	40	CIAB	
Cc1csc(N(C(=O)c2ccco2)c2ccccc2)n1	3458545	ZUYOABSCBWIYLO-UHFFFAOYSA-N	284.340	4.023	0	40	CIAB	
CCn1cc(NC(=O)Nc2cc(C)ccn2)c2ccccc21	5266204	IAXQJMDIJJAOET-UHFFFAOYSA-N	294.358	4.009	0	40	CIAB	
Clc1ccc2c(Sc3ccccn3)ccnc2c1	5332406	JTVIOSUMPPGOBX-UHFFFAOYSA-N	272.760	4.434	0	40	CIAB	
COc1ccc2nc(Nc3ccc(C)cc3N)cc(C)c2c1	5337201	IEYBTOMFVFUREH-UHFFFAOYSA-N	293.370	4.186	0	40	CIAB	
CC[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(F)cc3)=NN21	5529172	JITIOPOAFPTMJK-FUHWJXTLSA-N	296.345	4.105	0	40	CIAB	
C[C@@H]1CCCCN1CCCOc1ccc2ccccc2c1	5699971	YMLHWGCQDQYTEV-MRXNPFEDSA-N	283.415	4.483	0	40	CIAB	
Fc1ccc(-c2csc3ncnc(NC4CC4)c23)cc1	6889199	PCOVWHPXBLBTHB-UHFFFAOYSA-N	285.347	4.072	0	40	CIAB	
COc1ccc(CSc2nnc(-c3ccccc3)o2)cc1	9515451	ISXCYOANZITYQE-UHFFFAOYSA-N	298.367	4.038	0	40	CIAB	
COc1ccccc1NC(=O)N1CCC[C@@H]1c1ccccc1	10463729	CAXKOHACGDFMQG-MRXNPFEDSA-N	296.370	4.064	0	40	CIAB	
Cc1ccc2[nH]cc([C@H](CN)c3ccc(Cl)cc3)c2c1	11919676	CJALMJLKHPTRRT-OAHLLOKOSA-N	284.790	4.220	0	40	CIAB	
Cc1cccc(NC(=O)N[C@@H]2CCSc3ccccc32)c1	12999540	MNGGFOGTOKDGBX-OAHLLOKOSA-N	298.411	4.354	0	40	CIAB	
C[C@H](NC(=S)Nc1cccc(Cl)c1)c1ccccc1	13786867	DFHFHLZUFCXLDG-NSHDSACASA-N	290.819	4.388	0	40	CIAB	
CC[C@@H](NC(=O)C1CCCCC1)c1ccc(C)cc1	20458307	IFZPLVZAACEGNE-MRXNPFEDSA-N	259.393	4.143	0	40	CIAB	
Cc1n[nH]cc1CNC(C)(C)c1ccc(Cl)c(Cl)c1	58098800	HECGVARBUOBYCK-UHFFFAOYSA-N	298.217	4.050	0	40	CIAB	
Cc1ccc(F)cc1C(=O)Nc1cccc(-c2cnco2)c1	65158631	SJUGNTGXKVHCAR-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
Fc1cccc(CNc2ccc(Br)c(F)c2)c1	88082950	OAFZEXYPDYQAKS-UHFFFAOYSA-N	298.130	4.339	0	40	CIAB	
C[C@H](Nc1cccc(CO)c1)c1ncc(-c2ccccc2)o1	96436818	AQHAUIHWCKEDPI-ZDUSSCGKSA-N	294.354	4.007	0	40	CIAB	
C[C@@H](NC1CCSCC1)c1ccc(-c2cccnc2)cc1	96478988	CNPXIXKGIYTYKB-CQSZACIVSA-N	298.455	4.295	0	40	CIAB	
CC(C)c1ccc2oc(-c3cccc(O)c3)nc2c1	226291110	VOKQNKKAVHHGFH-UHFFFAOYSA-N	253.301	4.324	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1ccc(OC(C)=O)cc1	575362135	HFTLQWZFEXIRKR-CYBMUJFWSA-N	262.349	4.011	0	40	CIAB	
O=C(O)c1cccc(Nc2ccc(-c3ccncc3)cc2)c1	1175331704	LGIPHMFFBBAIEX-UHFFFAOYSA-N	290.322	4.190	0	40	CIAB	
O=C(Cc1cccs1)c1cccc2ccccc12	39051	YRHOLXVKSKWPFR-UHFFFAOYSA-N	252.338	4.327	0	40	CIAB	
CC(C)Oc1ccc(C(=O)Nc2cccc(Cl)c2)cc1	341334	RWNQQLZKZPKMQG-UHFFFAOYSA-N	289.762	4.380	0	40	CIAB	
CCCCCOC(=O)N1CCCC[C@@H]1CCCC	1569353	CEFLDNGXNXYTAF-AWEZNQCLSA-N	255.402	4.358	0	40	CIAB	
COc1cc(C)c2cc(Cc3ccccc3)ccc2n1	1683223	UJOYOMVDCJFFDK-UHFFFAOYSA-N	263.340	4.143	0	40	CIAB	
CSc1ccc([C@@H]2NN=C(c3ccccc3)S2)cc1	2052392	XLMOXUBIZAOHKV-OAHLLOKOSA-N	286.425	4.105	0	40	CIAB	
CC(C)(C)c1ccc(CNCc2ccccc2)cc1	2379984	FCIIZCYQKNQHMC-UHFFFAOYSA-N	253.389	4.274	0	40	CIAB	
CCCCOc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1	3219909	XUXBGAJNZWUBSH-GHRIWEEISA-N	293.366	4.358	0	40	CIAB	
O=C(/C=C/c1ccccc1)OCC12CC3CC(CC(C3)C1)C2	4159358	ZYNBFAYESHXLGT-VOTSOKGWSA-N	296.410	4.459	0	40	CIAB	
Cc1ccc(C)c(NCc2cc3ccc(C)cc3[nH]c2=O)c1	5026551	SLOPZZIAYXVCLB-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
CC(C)n1c(/C=C/c2ccco2)nc2ccccc21	5455658	VMZXUAMCGLIOGG-MDZDMXLPSA-N	252.317	4.381	0	40	CIAB	
O=C(O)c1ccc(-c2ccc(Cl)c(Cl)c2)s1	5670934	DTTQYQNEMXQJDH-UHFFFAOYSA-N	273.140	4.420	0	40	CIAB	
CC(C)c1ccc(Oc2ccc(C(N)=S)cc2)cc1	11896932	QQIGSIWWTBYBFB-UHFFFAOYSA-N	271.385	4.237	0	40	CIAB	
c1ccc2c(c1)N[C@H](c1ccncc1)n1c-2nc2ccccc21	13127627	PWXQNRDNCFSJAE-SFHVURJKSA-N	298.349	4.071	0	40	CIAB	
Cc1ccc2c(c1)c(C[C@@H](C)N)c(C)n2Cc1ccccc1	13683310	AUURPYIKRJPSIU-OAHLLOKOSA-N	292.426	4.196	0	40	CIAB	
Cc1ccc(C)c(O[C@H](C)c2nc3ccc(F)cc3[nH]2)c1	16904003	RKRCIRINSPDYQD-GFCCVEGCSA-N	284.334	4.459	0	40	CIAB	
CC(C)c1ccccc1NC(=O)c1cc(N)ccc1Cl	19388412	JJTGXVHNGRPEFS-UHFFFAOYSA-N	288.778	4.298	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2noc3c2C[C@H](C)CC3)cc1	20572123	GGTZZICUFPBHMR-GFCCVEGCSA-N	298.386	4.175	0	40	CIAB	
COc1cc2c(cc1O)[C@H](c1ccc(O)cc1)[C@@H](C)[C@@H](C)C2	31169420	ZZNLYJRVCVLQOY-ZKTNFTSUSA-N	298.382	4.067	0	40	CIAB	biogenic,in-vitro
COc1ccccc1-c1csc(N2CCC[C@H](C)C2)n1	40156697	SHCDZCIRZYGONT-LBPRGKRZSA-N	288.416	4.055	0	40	CIAB	
CC[C@@H](C)c1ccc(OCC[C@@H]2CCCCN2)cc1	42773230	BGXGQXGRHZPQFV-ZBFHGGJFSA-N	261.409	4.111	0	40	CIAB	
CCCN(CCC)c1ncc(C(F)(F)F)cc1Cl	42783535	XWYURTJMXVZFFV-UHFFFAOYSA-N	280.721	4.380	0	40	CIAB	
CCCCc1ccc(C(=O)CC(C)(C)CC(=O)O)cc1	61824678	HLMJCIOMPJEFSL-UHFFFAOYSA-N	276.376	4.103	0	40	CIAB	
Cc1ccc([C@@H](C)N[C@H](C)c2ncc(C(C)(C)C)o2)o1	182585041	AOSMZAOBJFYQJY-VXGBXAGGSA-N	276.380	4.285	0	40	CIAB	
O=C(O)c1ccc(-c2ccccc2)nc1NC1CCCCC1	217694378	PSSUBRLJZDEGDA-UHFFFAOYSA-N	296.370	4.191	0	40	CIAB	
COC(=O)C(C)(C)N1c2c(C)cccc2[C@@H](C)CC1(C)C	223206508	JJGYRHUOKZNFEE-ZDUSSCGKSA-N	289.419	4.039	0	40	CIAB	
C[C@H](Sc1ccccc1)C(=O)NC(C)(C)CC(C)(C)C	223409300	IVKVIMSXLYCXQD-ZDUSSCGKSA-N	293.476	4.498	0	40	CIAB	
CCOc1ccc(C(=O)N(CC)Cc2ccccc2)cc1C	224389359	XSSKTNQQHBPBHT-UHFFFAOYSA-N	297.398	4.056	0	40	CIAB	
Cc1ccc(C)c(Nc2ccc(C(=O)OC(C)C)cc2N)c1	225418689	GGWZPEBEIXKGBU-UHFFFAOYSA-N	298.386	4.194	0	40	CIAB	
CC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1	318155	NGXFYMZVUKZEMQ-UHFFFAOYSA-N	294.379	4.436	0	40	CIAB	
CCC(=O)c1cn(Cc2ccccc2F)c2ccccc12	560725	DWDHAFJSSAWKPI-UHFFFAOYSA-N	281.330	4.421	0	40	CIAB	
O=C(/C=C/c1ccc(F)cc1)Nc1ccc(Cl)cc1	587317	PMTITLVLEHMCTO-XCVCLJGOSA-N	275.710	4.131	0	40	CIAB	
Oc1ccc([C@@H](Cc2ccccc2)N2CCCCC2)cc1	1667639	OMBBVTBMGDQASV-LJQANCHMSA-N	281.399	4.162	0	40	CIAB	
Cc1ccccc1C(=O)Nc1cccc(F)c1Cl	4104940	YVHBDCZHXSBIQT-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Fc1cccc(Cl)c1CSc1nc2ncccc2[nH]1	5458648	NUOUJXDEJHSEPG-UHFFFAOYSA-N	293.754	4.043	0	40	CIAB	
CCc1ccc(NC(=S)NCCCc2ccccc2)cc1	6941286	STMFFEQKEPIQML-UHFFFAOYSA-N	298.455	4.168	0	40	CIAB	
COc1cccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)c1	7036999	YLYGKKMPHVCQDY-SFHVURJKSA-N	297.398	4.212	0	40	CIAB	
C[C@H](Sc1nc2ccccc2o1)C(=O)c1ccccc1	8488822	AFJFQMJDVIYOLX-NSHDSACASA-N	283.352	4.191	0	40	CIAB	
Cc1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1	8702503	ANYBUOLYJOWQOP-UHFFFAOYSA-N	267.250	4.388	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@@H]2Cc3ccc(C)cc3S2)c1	12617069	QFJFNDIBVCFVOB-KRWDZBQOSA-N	297.423	4.267	0	40	CIAB	
CC[C@@H](C)c1ccc(NC(=S)Nc2cccnc2)cc1	13837069	SLXIBXRIJKTAOB-GFCCVEGCSA-N	285.416	4.404	0	40	CIAB	
Cc1ccc(OCCC2CCNCC2)c(C(C)(C)C)c1	20593584	NWVRMNQAWNXBFY-UHFFFAOYSA-N	275.436	4.061	0	40	CIAB	
O=C(CC1CCCCC1)Nc1cccc2cccnc12	21551618	AQMMUQPZNZYELJ-UHFFFAOYSA-N	268.360	4.144	0	40	CIAB	
Cc1cccc(Cn2c([C@H]3CCCO3)nc3ccccc32)c1	21782671	FGIFNTXEZDOGTP-GOSISDBHSA-N	292.382	4.245	0	40	CIAB	
Cc1cccc([C@@H]2CCCN2C(=O)c2cc(C(C)C)on2)c1	21790916	YFNCLOHAGVKZIM-INIZCTEOSA-N	298.386	4.084	0	40	CIAB	
CCOc1cccc(CNc2cc(C)ccc2C)c1	32108609	YFWAGDIEOAKPRO-UHFFFAOYSA-N	255.361	4.314	0	40	CIAB	
Cc1ccc([C@@H](NC(=O)C2CCC2)c2ccccc2)cc1C	32986205	IZTOHQXYDIDLOE-IBGZPJMESA-N	293.410	4.309	0	40	CIAB	
COc1ccc(-c2nc3cc(C)cc(N)c3o2)cc1Cl	70461445	ZCKOJIWCRNCBTI-UHFFFAOYSA-N	288.734	4.047	0	40	CIAB	
Cc1ccc(-c2nc3cc(C)cc(N)c3o2)c(Cl)c1	70461464	VHLHUIUDPKYAAN-UHFFFAOYSA-N	272.735	4.347	0	40	CIAB	
O[C@@H](c1ccccc1)c1ccc2c3c(cccc13)C=C2	70503702	UUPUTDOAHOKAOK-IBGZPJMESA-N	258.320	4.405	0	40	CIAB	
Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(CO)c1	71409649	LPNIRGWPFBFKCN-UHFFFAOYSA-N	297.181	4.373	0	40	CIAB	
FC(F)(F)C(F)(F)c1ncc(Cl)cc1Cl	91252227	WKNHBNRNVUNAQE-UHFFFAOYSA-N	265.996	4.043	0	40	CIAB	
CC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)C(F)(F)C1	95616841	SRTMBQYLRUYJCV-CYBMUJFWSA-N	297.345	4.046	0	40	CIAB	
CC[C@H](/C=C/[C@H]1C(C)=CCCC1(C)C)OC(C)=O	95864871	YLDFUDZJFRBNRS-SPZIKGKASA-N	250.382	4.267	0	40	CIAB	
Fc1ccccc1COc1ccc(Br)cc1F	95915345	XFBMUJOBOGFROL-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
Cc1cnc([C@H](C)N[C@@H]2CCc3cc(Cl)ccc32)s1	97017249	MONGOAKTVKBIOR-IINYFYTJSA-N	292.835	4.443	0	40	CIAB	
COc1cccc(C2=NN(c3ccc(C)cc3C)[C@H](C)C2)c1	169804507	VXJYQQNHUFAXOV-OAHLLOKOSA-N	294.398	4.315	0	40	CIAB	
CC(C)(COc1ccccc1Br)C(F)(F)F	207756834	STKRWKWFEBCTIX-UHFFFAOYSA-N	297.114	4.416	0	40	CIAB	
Cc1cc(CNCC(C)C)c(C)n1C1CCCCC1	223676936	IGHQNQWPTBWFHP-UHFFFAOYSA-N	262.441	4.356	0	40	CIAB	
COc1ccc(C(=O)Cc2ccccc2)cc1C(F)(F)F	575360137	DYIONNPBVDZQII-UHFFFAOYSA-N	294.272	4.139	0	40	CIAB	
O=C1Nc2ccccc2Nc2nc(-c3ccccc3)ccc21	155594	UUNINUBOPBLPTE-UHFFFAOYSA-N	287.322	4.058	0	40	CIAB	
C[C@H]1CCC[C@H](C)N1C(=O)Nc1ccccc1Cl	400205	SRANOLNGPMVGMI-QWRGUYRKSA-N	266.772	4.135	0	40	CIAB	
CCCCCn1cnc2scc(-c3ccccc3)c2c1=O	1939617	MVIGJEZHZNNPET-UHFFFAOYSA-N	298.411	4.315	0	40	CIAB	
O=C(CCc1cccc(F)c1)c1ccccc1Cl	2517345	UQJXBWKVBWJSPB-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
COc1cccc(C(=O)CCc2cc(C)cc(C)c2)c1	2517684	ZUVWKNSDXWXYSE-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(F)cc2F)c2ccccc2n1	2625595	WACLTTBZCCNFLW-UHFFFAOYSA-N	298.292	4.074	0	40	CIAB	
CCC[C@@H]1O[C@@H](CCc2ccccc2)OC[C@H]1CC	4429472	KIOPHPCYCYGKBV-IKGGRYGDSA-N	262.393	4.187	0	40	CIAB	
C[C@H]1CC2(CCCC2)N(C(=O)N(C)C)c2ccc(F)cc21	6754724	GCZHPFCMZLVLLA-LBPRGKRZSA-N	290.382	4.134	0	40	CIAB	
c1ccc(-c2ccc(CNC3CCCCC3)o2)cc1	7524179	NVVVNJRPSXQRDQ-UHFFFAOYSA-N	255.361	4.369	0	40	CIAB	
Cc1cccc(CC(=O)Nc2cccc(Cl)c2Cl)c1	8382891	RASMHKPHRVOEOV-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
O=C(NC1CC1)N1c2ccccc2Sc2ccccc21	13574370	WATMSVZKSXMHCH-UHFFFAOYSA-N	282.368	4.161	0	40	CIAB	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NC(=S)Nc1ccccc1	13618018	XCAWOSGWRVANRL-BMFZPTHFSA-N	290.476	4.434	0	40	CIAB	
C[C@@H]1CCCC[C@@H]1NC(=S)Nc1cccc2cnccc12	16212762	UNKAWEWECBFTFA-DOMZBBRYSA-N	299.443	4.100	0	40	CIAB	
CCCCCC(=O)C(C)(C)c1cc(OC)cc(OC)c1	16697827	CESOOMHHYQVOHN-UHFFFAOYSA-N	278.392	4.131	0	40	CIAB	
Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccccc2)c1	20484096	ZMFCFZYPAUCIBL-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
C[C@@H](N)c1ccc(-c2ccc(C(F)(F)F)cc2)s1	32629234	LEJCXBQLLXBVIZ-MRVPVSSYSA-N	271.307	4.454	0	40	CIAB	
CC(C)c1ccc(C(=O)c2ccc(F)cc2F)cc1	37354597	XXZMJMLEXJNGMT-UHFFFAOYSA-N	260.283	4.319	0	40	CIAB	
Clc1ccc(OCC[C@H]2CCCNC2)c2ccccc12	42773347	UCEVMKSXYQMLLL-CYBMUJFWSA-N	289.806	4.262	0	40	CIAB	
Cc1ccc(CCC(=O)c2ccc(F)cc2F)cc1	43212076	KMUURVIGUXHECT-UHFFFAOYSA-N	260.283	4.089	0	40	CIAB	
CC(C)C(=O)Nc1cccc2c1ccn2Cc1ccccc1	61717932	YRRIUBLTOCHVKC-UHFFFAOYSA-N	292.382	4.284	0	40	CIAB	
Clc1ccc(-c2cnc3n2Cc2ccccc2-3)cc1	67321287	NVSYBZNRJDUJEC-UHFFFAOYSA-N	266.731	4.232	0	40	CIAB	
Cc1cc(C)cc(-c2nc3cc(C)cc(N)c3o2)c1	70461426	GOHIVODKBGNBEE-UHFFFAOYSA-N	252.317	4.002	0	40	CIAB	
Cc1cc(NC(=S)Nc2ccc(C)c(F)c2)ccc1F	71760613	MRGUNHUUQZWVLH-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
COc1ccc([C@H]2CCCCN2Cc2ccccc2)c(C)n1	72218103	OKEGRWDTXQTUIQ-GOSISDBHSA-N	296.414	4.126	0	40	CIAB	
CCOc1cc(CNc2cccc(C)c2)cc(Cl)c1O	76275248	VROYFROBZWUTNF-UHFFFAOYSA-N	291.778	4.365	0	40	CIAB	
CC(C)c1ccc(C(=O)CC(=O)c2ccccc2)cc1	96482574	LALVCWMSKLEQMK-UHFFFAOYSA-N	266.340	4.266	0	40	CIAB	
CC(C)Nc1cccc(CNc2ncnc3sccc23)c1	97013888	PMNDOVJIIPCTMP-UHFFFAOYSA-N	298.415	4.124	0	40	CIAB	
CC1=CC(C)(C)Nc2c(C)cc(Br)cc21	197939601	GIAGRBYZYHYXTD-UHFFFAOYSA-N	266.182	4.365	0	40	CIAB	
Brc1ccccc1Nc1nc2ccccc2o1	199811337	JMXDGDHVMQWOOJ-UHFFFAOYSA-N	289.132	4.334	0	40	CIAB	
CCC[C@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21	46823	SIAFWRWRGICNPF-PKOBYXMFSA-N	292.382	4.356	0	40	CIAB	
Cc1ccccc1Nc1ccccc1C(=O)N1CCCCC1	348663	OBNNKEQKTHBRNF-UHFFFAOYSA-N	294.398	4.365	0	40	CIAB	
Fc1ccc2c(c1)[nH]c1cc(Cc3cccnc3)ccc12	1888983	LFCQNAOJQWIHSR-UHFFFAOYSA-N	276.314	4.446	0	40	CIAB	
O=C(c1ccccc1Cl)c1ccccc1Br	3062280	JTVWXJADNYWGAH-UHFFFAOYSA-N	295.563	4.334	0	40	CIAB	
COc1cccc2sc(Nc3ccc(F)cc3)nc12	3163508	DPBFAKQXUKHQSW-UHFFFAOYSA-N	274.320	4.188	0	40	CIAB	
C[C@H]1CCCCN1C(=O)CSc1ccc2ccccc2c1	3236199	IVYVNOPAAYTCKV-AWEZNQCLSA-N	299.439	4.333	0	40	CIAB	
CCN(Cc1ccccc1)Cn1c(=S)oc2ccccc21	3258546	MTNRLHXSLSGZLF-UHFFFAOYSA-N	298.411	4.443	0	40	CIAB	
C1=CC[C@H]2[C@H](C1)CN1CCCc3c([nH]c4ccccc34)[C@@H]21	4026712	XGOIUNFXMAIFSF-BIENJYKASA-N	278.399	4.053	0	40	CIAB	
C[C@H]1[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H](C)C1(C)O	4368765	PPULLACTYCCYOK-OPMWNPIGSA-N	295.426	4.095	0	40	CIAB	
CN(C)CCCOc1ccc(/C=C\c2ccccc2)cc1	4758141	PCKSDEVYKAXSRH-KTKRTIGZSA-N	281.399	4.188	0	40	CIAB	
CCCSc1nc(N)c2c3c(sc2n1)CCCCC3	4809035	GUHLWRAKHHJPGG-UHFFFAOYSA-N	293.461	4.045	0	40	CIAB	
CCCCCNCc1cc(Cl)c(OCC)c(OC)c1	7261238	OKOHZVBJCBBCCP-UHFFFAOYSA-N	285.815	4.027	0	40	CIAB	
CCc1ccc(NC(=S)N[C@H](C)c2ccccc2)cc1	7522371	NNGWDHBWNVKNQT-CYBMUJFWSA-N	284.428	4.297	0	40	CIAB	
CC(C)c1n[nH]c(S[C@H](C)c2ccccc2Cl)n1	12778118	CESJDONQIDMCHO-SECBINFHSA-N	281.812	4.435	0	40	CIAB	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=S)Nc2ccccc2)C1	13683945	QFGUQHUFZAZKCE-RHSMWYFYSA-N	288.460	4.284	0	40	CIAB	
CC(C)c1ccc(NC(=S)N2C[C@@H](C)C[C@H](C)C2)cc1	17022500	UWZDLODFTRGXSI-KBPBESRZSA-N	290.476	4.485	0	40	CIAB	
CCOc1ccc(Cl)cc1/C=C1\SC(=S)N=C1O	17024873	FWMYEYGAMZTVQD-POHAHGRESA-N	299.804	4.068	0	40	CIAB	in-vitro
Clc1ccc(NCCOc2ccccc2)cc1Cl	19737726	SQOXYKLKQYSQKZ-UHFFFAOYSA-N	282.170	4.484	0	40	CIAB	
O=C(N[C@@H](c1ccccc1)c1cccs1)[C@H]1CC=CCC1	23040731	YNQPHBJPSVYAED-RDJZCZTQSA-N	297.423	4.310	0	40	CIAB	
COc1cc2c(cc1O)[C@H](c1ccc(O)cc1)[C@H](C)[C@@H](C)C2	31169414	ZZNLYJRVCVLQOY-CRTZDJKQSA-N	298.382	4.067	0	40	CIAB	biogenic,in-vitro
O=C(C[C@H]1C=CCC1)Nc1ccc2oc(C3CC3)nc2c1	33214415	ZRHGLBSTOGIVTL-NSHDSACASA-N	282.343	4.000	0	40	CIAB	
O=Cc1cccc(-c2ccc(Cl)cc2Cl)c1	40940983	JWEVEBCOFPLZOA-UHFFFAOYSA-N	251.112	4.473	0	40	CIAB	
Cc1ccsc1CNC(=O)Nc1cccc(Cl)c1C	43173891	YMYNWZKKVDQCAH-UHFFFAOYSA-N	294.807	4.340	0	40	CIAB	
Cc1ccccc1-c1csc(Nc2ccc(F)cn2)n1	49006115	RCEQWUUCTPQXCP-UHFFFAOYSA-N	285.347	4.396	0	40	CIAB	
CCOc1ncccc1[C@H]1CCCCN1Cc1ccccc1	72211866	DNCKZGUFTCNAAA-GOSISDBHSA-N	296.414	4.208	0	40	CIAB	
CCN1CCCC[C@@H]1c1cccnc1N(C(C)C)C(C)C	72213032	FGAGBYAAZDWQCT-QGZVFWFLSA-N	289.467	4.252	0	40	CIAB	
CCCCN1CCCC[C@H]1c1cccnc1NCC(C)C	72213279	MUMDLXAJOHEZRA-KRWDZBQOSA-N	289.467	4.477	0	40	CIAB	
Cc1c(Br)c(Cl)nc2c(F)cccc12	95096649	NDAWHEWNHABHEY-UHFFFAOYSA-N	274.520	4.098	0	40	CIAB	
CCCC[C@H](CC)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2	102256451	NEZMPHILKONUTC-LJIZCISZSA-N	265.441	4.144	0	40	CIAB	
O[C@@H](c1ccc(F)cc1)c1ccc2c3c(cccc13)CC2	158882667	MKDKTIISLSEACS-IBGZPJMESA-N	278.326	4.159	0	40	CIAB	
CCCCC(=O)c1ccc(Br)cc1C	167952240	QTRVHLHCIKYJLG-UHFFFAOYSA-N	255.155	4.130	0	40	CIAB	
Cc1cc(Cl)c2[nH]c(-c3ccccc3F)nc2c1	216915123	ULFCDIQKUNPLAH-UHFFFAOYSA-N	260.699	4.331	0	40	CIAB	
c1ccc(-c2[nH]c3ccccc3c2C2=NCCC2)cc1	225621931	HKKXKZSJHUZPCN-UHFFFAOYSA-N	260.340	4.418	0	40	CIAB	
CCNc1ccc2nc(-c3cccc(C)c3)oc2c1	226284125	OEVLPDIMULXIOU-UHFFFAOYSA-N	252.317	4.235	0	40	CIAB	
FC(F)(F)c1cc(Br)cc(OCC2CC2)c1	390680395	XECQVMRJFMJUQS-UHFFFAOYSA-N	295.098	4.257	0	40	CIAB	
COC(=O)c1ccccc1C(=O)C[C@@H](C)CC(C)(C)C	575362375	JODWQINKRUMGBI-GFCCVEGCSA-N	276.376	4.118	0	40	CIAB	
CCOc1ccc(Nc2nc3ccccc3s2)cc1	351245	QUFFMFMGOVRDIM-UHFFFAOYSA-N	270.357	4.439	0	40	CIAB	
Clc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@H](c1ccco1)N2	377063	YQMGMFNVMXLSPT-COLVAYQJSA-N	275.735	4.177	0	40	CIAB	
CC(C)(C)C(=O)Nc1cccc(-c2nc3ccccc3o2)c1	829492	BFYWRENSVJRVKW-UHFFFAOYSA-N	294.354	4.479	0	40	CIAB	
c1ccc(C2=NCC3(CCCC3)c3ccccc32)cc1	1322797	FHYAEADOAYWVEZ-UHFFFAOYSA-N	261.368	4.349	0	40	CIAB	biogenic
CN(c1ccccc1)c1nc(Cl)c(Cl)c(Cl)n1	1634297	JIEHWTLSEMCMGQ-UHFFFAOYSA-N	288.565	4.205	0	40	CIAB	
CCCCCCNC(=O)CCCOc1ccc(C)cc1C	1913845	FFNKZASJXLUOTN-UHFFFAOYSA-N	291.435	4.159	0	40	CIAB	
Cc1ccc(CCC(=O)c2ccc(F)c(F)c2)c(C)c1	2517516	NYNQGYDJOFOOGH-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
CCC[C@H]1C(=O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	2894721	OWCTVXQJBQQGEI-NLWGTHIKSA-N	293.410	4.448	0	40	CIAB	
O=C(Oc1ccc2ccccc2c1)C1(c2ccccc2)CC1	3448860	BNMVORZKXLHCOE-UHFFFAOYSA-N	288.346	4.477	0	40	CIAB	
CCCC(CCC)C(=O)NCc1ccc2[nH]c(C)cc2c1	4137991	WYLAOCCBPDALLO-UHFFFAOYSA-N	286.419	4.309	0	40	CIAB	
CCN(CC)C(=O)Oc1ccccc1Cc1ccccc1	5452828	VVTMHWVPCGENAG-UHFFFAOYSA-N	283.371	4.118	0	40	CIAB	
CC(C)CNCc1ccccc1OCc1ccccc1F	5817303	UFSVUQPUKOZHAS-UHFFFAOYSA-N	287.378	4.150	0	40	CIAB	
C[C@@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccc(F)cc1	8303160	WLZIMTGVZCILKY-CYBMUJFWSA-N	297.373	4.196	0	40	CIAB	
CC(=O)c1ccc(C(=O)Nc2ccc(C)cc2Cl)s1	9836612	GGGJCAHTDPHPJK-UHFFFAOYSA-N	293.775	4.165	0	40	CIAB	
CNCc1sc(-c2ccccc2)nc1-c1ccccc1	12370270	DXDWGXWYNMWYJI-UHFFFAOYSA-N	280.396	4.197	0	40	CIAB	
Cc1ccc(NC(=O)CCc2ccc(F)cc2)cc1Cl	13010298	ZGBJXHAZKLSNSN-UHFFFAOYSA-N	291.753	4.359	0	40	CIAB	
CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(C)cc1	14013328	WHKBETFKEVBZMO-KRWDZBQOSA-N	283.371	4.100	0	40	CIAB	
CCc1ccccc1NC(=O)[C@@H]1Cc2ccc(C)cc2S1	14049967	KXJFQSHCMRLPCZ-KRWDZBQOSA-N	297.423	4.213	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)Cc2ccccc2)cc1	15441664	CBLZSDBAQGNCCK-UHFFFAOYSA-N	252.357	4.410	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)CC1CCCC1	17154629	QKGWEHKXDCZKOD-UHFFFAOYSA-N	251.757	4.167	0	40	CIAB	
NCC[C@H](Oc1cccc2ccccc12)c1cccs1	34220632	ZMXLKLOJDLMZFC-INIZCTEOSA-N	283.396	4.370	0	40	CIAB	in-vivo
CC1(C)C=CN(c2ccc(Cl)cc2Cl)C(S)=N1	54957143	JKDXSCDXJXHCLL-UHFFFAOYSA-N	287.215	4.392	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccc(F)c3ccccc23)s1	70373514	ZYDJIXMGVLRYFK-INIZCTEOSA-N	272.344	4.431	0	40	CIAB	
CCCC(=O)N[C@H]1CC2(CCCCC2)Oc2ccccc21	72346827	SLDVUYODTNTVMQ-HNNXBMFYSA-N	287.403	4.129	0	40	CIAB	
Cc1cc(Br)c2nc(-c3ccccc3)[nH]c2c1	73633922	KDUYNKKSOVYRNS-UHFFFAOYSA-N	287.160	4.301	0	40	CIAB	
Cc1cc(C)c2nc(-c3ccc(N)c(C)c3)sc2c1	73635417	ULMIHUDGVZOBII-UHFFFAOYSA-N	268.385	4.471	0	40	CIAB	
CCCC/C=C\C(F)(F)C(F)(F)Br	77050402	ZIUUSJGUQRYFKK-WAYWQWQTSA-N	263.072	4.356	0	40	CIAB	
CC(C)c1ccccc1C(=O)C(F)(F)C(F)(F)F	95730878	IRKOVTQGHAVKRW-UHFFFAOYSA-N	266.209	4.190	0	40	CIAB	
Cc1cc2c(F)c(OCc3ccccc3)ccc2[nH]1	95935607	YKJPLFDIYRGJGR-UHFFFAOYSA-N	255.292	4.194	0	40	CIAB	
O=C(NCc1ccccc1-c1ccsc1)[C@H]1CC=CCC1	96122903	VMYFJISQMOSKAB-AWEZNQCLSA-N	297.423	4.388	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)[C@H]1C[C@H]2CC[C@H]1C2	103512097	ZGKJTZMDGQQKFO-GVXVVHGQSA-N	263.768	4.023	0	40	CIAB	
Clc1cc(Cl)cc(-c2nc3ncccc3o2)c1	226294070	ADXQKXGCARNFLA-UHFFFAOYSA-N	265.099	4.197	0	40	CIAB	
O=C(COCc1ccccc1)c1cc(Cl)cc(Cl)c1	394652257	UWOPSJUHKXYCMF-UHFFFAOYSA-N	295.165	4.393	0	40	CIAB	
CCOC(=O)c1ccc(CSc2ccc(F)cc2)cc1	409173980	QNIFOBFPVOQZKK-UHFFFAOYSA-N	290.359	4.295	0	40	CIAB	
CC[C@H](C)c1ccccc1NS(=O)(=O)c1ccccc1	383665	ORSZQVIAVQPTFX-ZDUSSCGKSA-N	289.400	4.001	0	40	CIAB	
CCOc1ccc(-c2cc3n(c2)CCn2cccc2-3)cc1	506824	UGZFSQPROZRUSE-UHFFFAOYSA-N	278.355	4.036	0	40	CIAB	
CCCCC[C@H]1CCCCN1C(=O)OCCCC	1569358	RSBACHPLQXHOSC-AWEZNQCLSA-N	255.402	4.358	0	40	CIAB	
O=C(c1ccc(Br)c(F)c1)C1CCCCC1	2514413	YMEZNKOLPOWOJX-UHFFFAOYSA-N	285.156	4.351	0	40	CIAB	
CSc1ccccc1C(=O)Nc1ccc(C)c(F)c1	3451585	DEECBDBIVJYLCA-UHFFFAOYSA-N	275.348	4.108	0	40	CIAB	
CC(C)c1ccc(NC(=S)NC2CCCCC2)cc1	7527434	BZDWBSYMGHSTHK-UHFFFAOYSA-N	276.449	4.429	0	40	CIAB	
Cc1cc(C)c2c(n1)sc1c(-c3ccccc3)n[nH]c12	12446572	DQBHSLPENOWSFR-UHFFFAOYSA-N	279.368	4.456	0	40	CIAB	
Cc1ccc2c(c1)S[C@@H](C(=O)Nc1cccc(C)c1C)C2	12618838	DWEDRFJQMYDVEL-QGZVFWFLSA-N	297.423	4.267	0	40	CIAB	
c1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)cc1	13633702	QGWNGFYEPGNYNY-UHFFFAOYSA-N	298.349	4.435	0	40	CIAB	in-vivo
CCCCc1ccc(NC(=O)N[C@H](C)c2cccnc2)cc1	13744325	IPJYQNGFZBAOIO-CQSZACIVSA-N	297.402	4.307	0	40	CIAB	
CCn1c(-c2ccccc2)cs/c1=N\c1ccc(O)cc1	15953386	YNZARILPIGCNMM-ZCXUNETKSA-N	296.395	4.175	0	40	CIAB	
C[C@@H](NCc1cccc(C(F)(F)F)c1)c1cccc(O)c1	19906738	AJRVUQXAQNWECF-LLVKDONJSA-N	295.304	4.262	0	40	CIAB	
CC(C)c1ccc(C(=O)c2cc(F)ccc2F)cc1	36940226	BYRCPLMJBUXEAD-UHFFFAOYSA-N	260.283	4.319	0	40	CIAB	
CCc1ccc(NC(=O)Nc2cccc(F)c2C)cc1	44844923	JSBQDWVIIPDFCA-UHFFFAOYSA-N	272.323	4.341	0	40	CIAB	
CC(C)c1noc([C@@H](C)N[C@H](c2ccccc2)C2CCC2)n1	69817584	OBIUKPGQNQTCDD-CZUORRHYSA-N	299.418	4.385	0	40	CIAB	
N[C@H]1C[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1	70452867	JCLUCLDXBZZIJD-KCJUWKMLSA-N	268.143	4.068	0	40	CIAB	
Cc1nc(Cl)ccc1[C@@H]1CCCN1C(=O)OC(C)(C)C	72217897	VNNNTSJLCBMESR-LBPRGKRZSA-N	296.798	4.115	0	40	CIAB	
CC(C)CN1CCCC[C@@H]1c1ccc2ncccc2c1	72221809	MVSGLSMPZAYWKB-GOSISDBHSA-N	268.404	4.418	0	40	CIAB	
Fc1ccc(-c2ccccc2Br)cc1	72232817	RYODPXPHDPGULP-UHFFFAOYSA-N	251.098	4.255	0	40	CIAB	
Cc1ccc([C@@H](NC(=O)Nc2ccccc2)C(C)(C)C)o1	72284983	GZLOPVIQELIZRJ-OAHLLOKOSA-N	286.375	4.497	0	40	CIAB	
Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1F	84847333	FCDNDRJMWROBHQ-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
COc1ccc(CC(=O)c2cc(C)c(C)cc2C)cc1	86494033	CCPNFEHBJWHBKS-UHFFFAOYSA-N	268.356	4.046	0	40	CIAB	
CSc1ccccc1NC(=O)[C@@H](C)Cc1cccs1	89904257	NRUPTWHWMFNEOC-NSHDSACASA-N	291.441	4.287	0	40	CIAB	
CCCCc1ccc(C(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1	95633984	VGYDAQOGWYLUPM-HZPDHXFCSA-N	288.387	4.103	0	40	CIAB	
CCCCn1c(C)c(C=O)c2cc(OC(C)C)ccc21	217774761	ZAHYAYNCGYQLFV-UHFFFAOYSA-N	273.376	4.350	0	40	CIAB	
CC[C@@H](NC(=S)Nc1cc(C)ccn1)c1ccccc1C	225759251	XVERPRCTQANBFH-OAHLLOKOSA-N	299.443	4.136	0	40	CIAB	
CCNc1cc(C)c2oc(-c3ccc(F)cc3)nc2c1	226283523	HXKWLYZATFXWFK-UHFFFAOYSA-N	270.307	4.374	0	40	CIAB	
Nc1cccc([C@@H](O)c2ccc3c(c2)oc2ccccc23)c1	226296995	RJHIRAWBCOFNMG-LJQANCHMSA-N	289.334	4.250	0	40	CIAB	
CCOc1ccc(-c2cn3cc(Cl)ccc3n2)cc1	179474	YSAFQACORVMVNA-UHFFFAOYSA-N	272.735	4.053	0	40	CIAB	
Clc1nc(-c2ccccc2)ncc1-c1ccccc1	191833	XPZUCXWVLSCMCU-UHFFFAOYSA-N	266.731	4.464	0	40	CIAB	
Fc1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1	250232	UAKAUZDIQGODOV-UHFFFAOYSA-N	285.347	4.063	0	40	CIAB	
C[C@H]1CCC[C@H](C)N1C(=O)/C=C/c1cccc(Cl)c1	1471484	JSESHOCXIREMQL-MZWKFTRPSA-N	277.795	4.143	0	40	CIAB	
C[C@@H]1CCCCN1C(=O)Nc1ccc(Cl)cc1Cl	2034284	AUHNHUPTIRLEPX-SECBINFHSA-N	287.190	4.400	0	40	CIAB	
COc1ccc2nc(Nc3ccccc3OC)sc2c1	4061295	OWGNQOBUOPRARB-UHFFFAOYSA-N	286.356	4.057	0	40	CIAB	
CCOc1ccc(CNc2cccc(Cl)c2)cc1OC	4741099	PQOWPLHEFYMMTJ-UHFFFAOYSA-N	291.778	4.359	0	40	CIAB	
CCCCN(C(=O)c1ccccc1)C1CCCCC1	6264250	LGZDXGHJSUTFDA-UHFFFAOYSA-N	259.393	4.262	0	40	CIAB	
CCOc1ccc2nc(NC(=O)CC(C)(C)C)sc2c1	6845461	CNJDNXWGNLAUNY-UHFFFAOYSA-N	292.404	4.070	0	40	CIAB	
Cc1ccc(C)c(C(=O)NCC2(c3ccccc3)CCC2)c1	10221327	UMVGKOORADNAAE-UHFFFAOYSA-N	293.410	4.155	0	40	CIAB	
O=C(O)/C=C/c1cccc(OCc2ccccc2Cl)c1	11863439	IEVVLWJWRJXDRP-CMDGGOBGSA-N	288.730	4.017	0	40	CIAB	
Cc1c(C(=O)N[C@H]2CCCC[C@H]2C)oc2ccccc12	12912007	OJJVRDWVTRQDPI-RISCZKNCSA-N	271.360	4.050	0	40	CIAB	
Clc1cccc(Cl)c1CSC1=NCCS1	14066878	UIKXZAZAYYHUSK-UHFFFAOYSA-N	278.229	4.329	0	40	CIAB	
CC(C)(C)c1ccccc1NC(=O)CCOc1ccccc1	15302087	TUSCEGJPMSJTPL-UHFFFAOYSA-N	297.398	4.392	0	40	CIAB	
CCOc1ccc(NCc2cccc3[nH]ccc23)cc1	15423600	APCURGPQGOJIEC-UHFFFAOYSA-N	266.344	4.179	0	40	CIAB	
CCc1ccc(NC(=S)N2CCCc3ccccc32)cc1	17024146	KTCDYJNYKZVKQE-UHFFFAOYSA-N	296.439	4.399	0	40	CIAB	
Clc1cccc(Cl)c1CNCc1cccs1	19797545	LLVYATDTOLFHOS-UHFFFAOYSA-N	272.200	4.345	0	40	CIAB	
O=C(NCCC1=CCCCC1)c1cc2ccccc2o1	22651478	WUIKMYDBTSHWSH-UHFFFAOYSA-N	269.344	4.053	0	40	CIAB	
CCOc1ccc([C@@H](C)Nc2nc3ccccc3o2)cc1	24969027	WAYIGTTZACVKAZ-GFCCVEGCSA-N	282.343	4.400	0	40	CIAB	
CNC(c1ccc(Cl)cc1)c1ccc(Cl)cc1	35102082	PJXQWGJZSHIKTF-UHFFFAOYSA-N	266.171	4.302	0	40	CIAB	
CSCCC(=O)N[C@@H](CC(C)(C)C)c1ccc(F)cc1	40122593	KDFWGUGBHFNACB-AWEZNQCLSA-N	297.439	4.172	0	40	CIAB	
S=C(c1ccc(Cl)cc1Cl)N1CCCCC1	59434419	LGHBOAACWMFNAW-UHFFFAOYSA-N	274.216	4.155	0	40	CIAB	
CC(C)N1CCC(O)(c2ccc(-c3ccccc3)cc2)CC1	79026908	LGUSLIIYECVDAB-UHFFFAOYSA-N	295.426	4.045	0	40	CIAB	
Cc1ccc(-c2n[nH]c(S[C@H](C)c3cccnc3)n2)cc1	84160550	HPPWUJLQJCYEBE-GFCCVEGCSA-N	296.399	4.028	0	40	CIAB	
Cc1c(Cl)cccc1C(=O)c1cc(F)ccc1F	95916332	AQEMMEQJZUOJRB-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Fc1ccc(Nc2nc(-c3ccoc3)cs2)c(F)c1	96124493	UQUFIWPBNQWGKH-UHFFFAOYSA-N	278.283	4.425	0	40	CIAB	
Cc1cccc(Cn2c(C)cc(CNCC(C)C)c2C)c1	223662957	HPNNGIDMMAQLLB-UHFFFAOYSA-N	284.447	4.207	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)CCc1c(Cl)cccc1Cl	225234744	ZYIJDXSSYUBZTQ-SNVBAGLBSA-N	288.218	4.087	0	40	CIAB	
CCCOc1c(C)cc(NC(=O)C(C)(C)C)cc1C	225593186	QMACOOIWEWFNDF-UHFFFAOYSA-N	263.381	4.077	0	40	CIAB	
C[C@H]1[C@H](C)CCC[C@H]1NC(=S)Nc1ccc(Cl)cc1	251765243	KJNPFURYECCRBI-UHIISALHSA-N	296.867	4.451	0	40	CIAB	
CCOP(=O)(OCC)O[C@H](c1ccccc1)C(F)F	306145995	YSIMEVPYTGJSOM-LLVKDONJSA-N	294.234	4.191	0	40	CIAB	
CC[C@H](C(=O)c1cc(F)c(F)c(F)c1)c1ccccc1	382708486	VRPBREBFDGEICL-LBPRGKRZSA-N	278.273	4.480	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1cc(F)c(OC)cc1F	575361828	LYKCIGCMTUHYKI-JTQLQIEISA-N	270.319	4.373	0	40	CIAB	
CC(C)C[C@H](N)C1(c2cccc(Cl)c2)CCC1	1772715018	QASZHAHTPOGJHM-AWEZNQCLSA-N	251.801	4.135	0	40	CIAB	
Cc1ccc(C(=O)c2sc3nc(C)cc(C)c3c2N)cc1	48892	XHVAXTSVPHFQAZ-UHFFFAOYSA-N	296.395	4.035	0	40	CIAB	
CSc1cccc(NC(=O)c2cccc(Cl)c2)c1	363485	HWZIZCFVAJRMAA-UHFFFAOYSA-N	277.776	4.314	0	40	CIAB	
O=C(Nc1ccccc1F)c1cc(Cl)ccc1Cl	577977	GJLSOAULYIEPSQ-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
Cc1ccsc1C(=O)N1c2ccc(F)cc2CC[C@H]1C	999909	LQPLCMYJUICZAY-LLVKDONJSA-N	289.375	4.177	0	40	CIAB	
C[C@H](COc1ccc(/C=C\c2ccccc2)cc1)CN(C)C	4721058	FUIKNPYIDOJTAD-IBSYWUHOSA-N	295.426	4.434	0	40	CIAB	
Cc1ccsc1C(=O)OCc1nc2ccccc2s1	5110190	CHZRNPYYJJVKSF-UHFFFAOYSA-N	289.381	4.023	0	40	CIAB	
Cc1cc(C)c(/C=C2\C(=O)N(C)c3ccccc32)c(C)c1	6788783	SDFZYHLIBGNIRH-BOPFTXTBSA-N	277.367	4.129	0	40	CIAB	
COc1cccc(CNC(=O)CCCC2CCCCC2)c1	6847088	XEHLCCANOJUMRW-UHFFFAOYSA-N	289.419	4.062	0	40	CIAB	
Cc1cccc(N[C@@H](C)C(=O)c2c[nH]c3ccccc23)c1C	7042145	ITHYCGCWXZNZCS-AWEZNQCLSA-N	292.382	4.468	0	40	CIAB	
COc1cccc(NC(=O)c2oc3c(F)cccc3c2C)c1	8210051	ANEOQBHOIRPUIH-UHFFFAOYSA-N	299.301	4.141	0	40	CIAB	
C[C@H](C(=O)C12CC3CC(CC(C3)C1)C2)[C@@H](O)c1ccccc1	8655898	UTMGSMUZUXLPQE-UWLWXQJYSA-N	298.426	4.142	0	40	CIAB	
Nc1cccc(Cl)c1Oc1ccc(Cl)cc1	8730314	DZGYRKVCOIHNRD-UHFFFAOYSA-N	254.116	4.368	0	40	CIAB	
O=C1c2ccc(-c3ccccc3)cc2C(=O)N1c1ccccc1	9592356	YHLROSXXDTWHBO-UHFFFAOYSA-N	299.329	4.154	0	40	CIAB	
Cc1cnc(NC(=O)C2CCC(C(C)(C)C)CC2)s1	11367441	LQNYSPIWBXMFPP-UHFFFAOYSA-N	280.437	4.243	0	40	CIAB	
CSc1cccc(NC(=S)Nc2ccc(F)cc2)c1	13659005	LQVHUUVFQRNPHG-UHFFFAOYSA-N	292.404	4.357	0	40	CIAB	
O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)o1	13814693	RKNWOLLNDGVTSB-UHFFFAOYSA-N	264.280	4.312	0	40	CIAB	
Nc1cc(F)ccc1Oc1cccc2ccccc12	14629970	MTAVCKBTSWIFOA-UHFFFAOYSA-N	253.276	4.353	0	40	CIAB	
CC(C)c1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1	15389178	WZYZVXNKNPTUHS-ZDUSSCGKSA-N	285.362	4.440	0	40	CIAB	
Cc1cccc(NC(=O)N2CCCc3ccccc32)c1C	15934535	HCERRPOSTCDDTI-UHFFFAOYSA-N	280.371	4.288	0	40	CIAB	
COc1ccc2c(c1)C[C@@H](C)C1=C2CC[C@@]2(C)C(=O)CC=C12	16609720	BEFQTCFMLIYFTO-MPBGBICISA-N	294.394	4.340	0	40	CIAB	
O=C(Nc1ccccc1)N1CCC(Cc2ccccc2)CC1	17023524	QFRMWZYPOXTWQT-UHFFFAOYSA-N	294.398	4.173	0	40	CIAB	
N[C@@H](c1cc(Cl)cc(Cl)c1)c1cccs1	19841924	YVWJOJKDDDJIEN-NSHDSACASA-N	258.173	4.103	0	40	CIAB	
CC(C)(C)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)nc1	20341578	VZZCTHZHGLBWQT-STQMWFEESA-N	294.826	4.070	0	40	CIAB	
Nc1cc(Cl)c(OCc2ccccc2)c(Cl)c1	21987269	KGCMWPRMFCNBNQ-UHFFFAOYSA-N	268.143	4.155	0	40	CIAB	
CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(=O)oc1	26779871	XTPIXVJUBSPVKY-UHFFFAOYSA-N	299.370	4.139	0	40	CIAB	
c1ccc(-c2ccc(NCc3nc(C4CC4)no3)cc2)cc1	55831708	GHRXJSDRPGCXIM-UHFFFAOYSA-N	291.354	4.226	0	40	CIAB	
CCCCSc1ccc(C(=O)C(F)(F)F)cc1	95731495	PCXHQTFDFMTBEA-UHFFFAOYSA-N	262.296	4.324	0	40	CIAB	
CCCCc1ccc(C(=O)c2ccc(OC)c(F)c2)cc1	95916136	DMINHTFCHLHVBP-UHFFFAOYSA-N	286.346	4.408	0	40	CIAB	
CN(C)c1ccc(C(=O)c2cccc3ccccc23)cc1	95916775	SYJMVXYDMKFULA-UHFFFAOYSA-N	275.351	4.137	0	40	CIAB	
CC[C@@H](C)N1c2ccc(C=O)cc2C(C)=CC1(C)C	223182901	LFXFHEQDWHPADP-CYBMUJFWSA-N	257.377	4.300	0	40	CIAB	
C[C@@H]1[C@@H](O)C[C@@H]2C[C@H]1[C@H](c1cccc(Cl)c1)OC2(C)C	257203478	AQGCMIBCUQQOOU-UHELNEPMSA-N	294.822	4.213	0	40	CIAB	
C[C@H]1C[C@H](C)CN(C(=O)c2ccc(Cl)c(Cl)c2)C1	183665	UPKPFYYEELBRDT-UWVGGRQHSA-N	286.202	4.112	0	40	CIAB	
Cc1ccc(SCC(=O)Nc2ccccc2C)cc1	287984	KKXAQTZCHCMDAP-UHFFFAOYSA-N	271.385	4.034	0	40	CIAB	
CC1(C)C[C@H](c2nc(-c3ccccc3)cs2)CCO1	305795	WBYFUDAJPMHODG-CYBMUJFWSA-N	273.401	4.483	0	40	CIAB	
O=C(Cn1ccccc1=S)c1ccc(Cl)c(Cl)c1	480211	LMJSHVGBVRHGHS-UHFFFAOYSA-N	298.194	4.407	0	40	CIAB	
CCCn1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1	559545	LKKRSHHICVRCGZ-UHFFFAOYSA-N	291.778	4.236	0	40	CIAB	
Cc1cccc(C)c1OCC(=O)Nc1ccc(C(C)C)cc1	1106377	SJEWJGKPJZZMBC-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
Cc1cccc(CCC(=O)c2ccc(F)cc2F)c1C	2517463	NUFVDJCNAWVJRS-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
CCOC(=O)CCCCCC(=O)c1ccccc1Cl	2518031	UTUKOFLAPWIZDN-UHFFFAOYSA-N	282.767	4.036	0	40	CIAB	
O=C(CSc1ccc(F)cc1)c1c[nH]c2ccccc12	3512096	VUTTVERDUQMOJW-UHFFFAOYSA-N	285.343	4.282	0	40	CIAB	
Cc1ccc(C2(O)c3ccccc3-c3ccccc32)cc1	4900479	JUHHRZVJJRVJMU-UHFFFAOYSA-N	272.347	4.260	0	40	CIAB	
CC(=O)c1cccc(NC(=O)C[C@H](C)c2ccccc2)c1	5677494	GTAKSENBDAFFFH-ZDUSSCGKSA-N	281.355	4.022	0	40	CIAB	
C[C@H]1CCCC[C@H]1NC(=O)C1(c2ccccc2)CCCC1	6469056	RQQBNEAXIOBZGD-DOTOQJQBSA-N	285.431	4.193	0	40	CIAB	
CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccccc1	8389668	GCCKQNGYSBSXLB-AWEZNQCLSA-N	289.762	4.136	0	40	CIAB	
CCOC(=O)c1sc(N)c(-c2ccc(Cl)cc2)c1C	9592598	NDJZXTHRPAPTID-UHFFFAOYSA-N	295.791	4.136	0	40	CIAB	
CCC[C@H](NC(=O)c1ccc(C)cc1)c1ccccc1	12758307	ZNTJBHKVNDQCGO-KRWDZBQOSA-N	267.372	4.266	0	40	CIAB	
Cc1ccoc1C(=O)Nc1ccc(N2CCCCCC2)cc1	13099760	SNVULRKUIQQJKP-UHFFFAOYSA-N	298.386	4.221	0	40	CIAB	
CCc1oc2ccccc2c1/C=C/C(=O)Nc1nccs1	14184508	HBUMNQHGZNUQSZ-BQYQJAHWSA-N	298.367	4.104	0	40	CIAB	
CC(C)=C[C@H]1[C@H](C(=O)Nc2cc(F)ccc2C)C1(C)C	16469969	BEBABCMCRRPXRF-DZGCQCFKSA-N	275.367	4.311	0	40	CIAB	
Cc1cc(=O)n(Cc2ccccc2Cl)c2ccccc12	27995825	HAJZGMZTZMHMHT-UHFFFAOYSA-N	283.758	4.012	0	40	CIAB	
CC(=O)CCCSc1cc(Cl)ccc1Cl	35229298	FJCZNSGPOOXGMR-UHFFFAOYSA-N	263.189	4.455	0	40	CIAB	
Cc1oc(-c2cccs2)nc1COc1ccccc1F	40040152	QJWPNHHUBGQFDO-UHFFFAOYSA-N	289.331	4.430	0	40	CIAB	
COc1ccc(-c2ccc(C(=O)C(F)(F)F)cc2)cc1	43505052	DDMXZZLAGIZMFW-UHFFFAOYSA-N	280.245	4.107	0	40	CIAB	
Clc1ccc(CNCc2cccs2)cc1Cl	57274467	VJMDHATUJXHJLA-UHFFFAOYSA-N	272.200	4.345	0	40	CIAB	
CN(Cc1c(F)cccc1Cl)c1nccc2occc12	89350750	XIYBTCHBMVKBPN-UHFFFAOYSA-N	290.725	4.257	0	40	CIAB	
CCCS[C@@H](C)c1nc(-c2cccs2)no1	95953844	VVMIIJILNDKOIH-QMMMGPOBSA-N	254.380	4.002	0	40	CIAB	
Cc1cnc([C@@H](C)N[C@H]2CCc3cc(Cl)ccc32)s1	97017251	MONGOAKTVKBIOR-YGRLFVJLSA-N	292.835	4.443	0	40	CIAB	
C[C@@H]1[C@@H](NC(=S)Nc2ccc(Cl)cc2)CCC[C@H]1C	251765233	KJNPFURYECCRBI-SUNKGSAMSA-N	296.867	4.451	0	40	CIAB	
CCCCC[C@@H](C(=O)c1ccc(F)cc1)N1CCCCC1	299817229	NXUQZHDDLRZAGK-KRWDZBQOSA-N	291.410	4.443	0	40	CIAB	in-vitro
O=C(c1cc(OC(F)(F)F)ccc1Cl)C1CCC1	575361479	JJNXNFFKYMOBPH-UHFFFAOYSA-N	278.657	4.221	0	40	CIAB	
Cc1ccc(-c2csc(-c3ccncc3)n2)cc1	111315	WHGCQPQZQBCMTM-UHFFFAOYSA-N	252.342	4.181	0	40	CIAB	
COc1ccccc1-n1cc(-c2ccccc2)[nH]c1=S	424372	PQIQFOVRPGPHJC-UHFFFAOYSA-N	282.368	4.210	0	40	CIAB	
CCN(C(=S)Nc1ccc(F)cc1)C1CCCCC1	3251753	FXVMNGMZUIVLDB-UHFFFAOYSA-N	280.412	4.177	0	40	CIAB	
COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4370078	BCWWDWHFBMPLFQ-DFEOGRTESA-N	284.399	4.120	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3c(c2)CCCC3)c(C)c1	6788942	VYUSSZPDHOENFD-UHFFFAOYSA-N	279.383	4.435	0	40	CIAB	
C[C@@H](NC(=O)Nc1cccc2ccccc12)c1cccnc1	12537326	PSYDWFZXOGSJFY-CYBMUJFWSA-N	291.354	4.118	0	40	CIAB	
Cc1c(-c2ccccc2)nc(-c2ccccc2Cl)n1O	16264972	VUKFBTPXPFUSRR-UHFFFAOYSA-N	284.746	4.416	0	40	CIAB	
Clc1ccc(CSC2=NCCS2)c(Cl)c1	16385029	PVOURYDCKUFWCB-UHFFFAOYSA-N	278.229	4.329	0	40	CIAB	
Clc1ccccc1CNC1C2CC3CC(C2)CC1C3	16449606	GXKJANGJYBWYKJ-UHFFFAOYSA-N	275.823	4.254	0	40	CIAB	
Cc1nc2ccccc2n1-c1ccc(Br)cc1	34514511	YNMKCWVCXNWXAQ-UHFFFAOYSA-N	287.160	4.096	0	40	CIAB	
COc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1OC	36942857	AKFQRFJPWQDSBQ-GFCCVEGCSA-N	278.392	4.349	0	40	CIAB	
COc1ccccc1CNC(=O)Nc1ccccc1C(C)C	40097326	UWNUNZMXSXDHQE-UHFFFAOYSA-N	298.386	4.140	0	40	CIAB	
Cc1ccc(CN(C)C(=O)[C@H](C)Sc2ccccc2)cc1	45675820	YJMQCVMBPCGFCU-HNNXBMFYSA-N	299.439	4.134	0	40	CIAB	
COc1ccc2cc([C@H](O)c3ccc(C)s3)ccc2c1	49956074	CEXGDDHIZVAUPI-KRWDZBQOSA-N	284.380	4.300	0	40	CIAB	
CCOc1cccc(NC(=S)Nc2ccc(C)cc2)c1	54971792	XGKXBFPGQMLXPQ-UHFFFAOYSA-N	286.400	4.203	0	40	CIAB	
O=C(O)[C@@H]1C[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1	70452980	IUHVDWSAANFXPF-VHSXEESVSA-N	297.137	4.442	0	40	CIAB	
CC[C@H](N)c1ccc(SC2CCCCC2)nc1C	72224886	ZKSMSNSIFUDNIO-AWEZNQCLSA-N	264.438	4.225	0	40	CIAB	
Cc1cc(Br)cc2cc(C(=O)C(C)C)oc12	83815311	NUTWBRCDCLZAAF-UHFFFAOYSA-N	281.149	4.342	0	40	CIAB	in-vitro
C[C@H]1CN(C2c3ccccc3-c3ccccc32)CC(C)(C)O1	84705757	KGFHSXKAIAZNKM-AWEZNQCLSA-N	293.410	4.256	0	40	CIAB	
CCOc1ccccc1C(=O)c1ccc(Cl)c(F)c1	95916279	HWSZLYOWQXKYPE-UHFFFAOYSA-N	278.710	4.109	0	40	CIAB	
CCC(=O)c1cc2ccccc2n1C(=O)OC(C)(C)C	199832473	IFPJSYMWCZEHGN-UHFFFAOYSA-N	273.332	4.017	0	40	CIAB	
CCNCc1c(C)n(C(C)C)c2ccc(OCC)cc12	223762529	ARUGKILPPZTYNI-UHFFFAOYSA-N	274.408	4.039	0	40	CIAB	
Cc1cccc(CCCNC(=S)Nc2cccc(C)c2)c1	225390371	KYCLDTMQHLTEAF-UHFFFAOYSA-N	298.455	4.223	0	40	CIAB	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccccc1C(F)(F)F	252581804	MQDUYTBGLOLFSA-UHIISALHSA-N	299.336	4.260	0	40	CIAB	
Cc1ccc(-c2csc(NC(=O)C3CCC3)n2)cc1C	1000094	DXSJXDYDRHMTSA-UHFFFAOYSA-N	286.400	4.166	0	40	CIAB	
CCOC(=O)[C@H](Cc1ccccc1)c1ccc(Cl)cc1	2036202	DZXOIPDKDSZVOP-MRXNPFEDSA-N	288.774	4.229	0	40	CIAB	
O=C(c1cccc(CN2CCCC2)c1)C1CCCCC1	2515096	CTDMDIVVTSMXHS-UHFFFAOYSA-N	271.404	4.045	0	40	CIAB	
COc1ccc(C(=O)CCc2cccc(Cl)c2)cc1	2517218	STRUNZJWUWZXEI-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
CCOC(=O)Nc1nc2c(ccc3ccccc32)s1	3305421	UEQODZAEWJUUCB-UHFFFAOYSA-N	272.329	4.018	0	40	CIAB	
CSCc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1	3407238	TZKBRNIUVSLYNB-UHFFFAOYSA-N	285.412	4.419	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)c1cccc(-n2cccc2)c1	5108903	BELKZNYHZNREGG-UHFFFAOYSA-N	296.757	4.383	0	40	CIAB	
Fc1ccc(-c2csc3ncnc(N4CCCC4)c23)cc1	5547780	CSZPAEQPZXZLTI-UHFFFAOYSA-N	299.374	4.098	0	40	CIAB	
Cc1cccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1	5795927	YIHBCVUTKBBPGU-ZIUDEIKKSA-N	297.442	4.330	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)/C=C/c1ccc(C)cc1	6042886	HUUWBDVAICVKQE-CJTWTEFWSA-N	273.420	4.341	0	40	CIAB	
CNc1ccccc1C(=O)Nc1cccc2ccccc12	6712564	FDPKMXFNAUWEMX-UHFFFAOYSA-N	276.339	4.134	0	40	CIAB	
C[C@@H](c1ccccc1Sc1cccc(O)c1)N(C)C	6851160	ZPDYJDPGMUVFQU-LBPRGKRZSA-N	273.401	4.166	0	40	CIAB	
Cc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)s1	7783778	GDVIOETWFALFFM-UHFFFAOYSA-N	289.444	4.064	0	40	CIAB	
COc1ccc([C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1	10383071	RINSZJBMNNAGRL-KRWDZBQOSA-N	298.386	4.214	0	40	CIAB	
O=C(Nc1ccccc1Cl)C1(c2ccccc2)CC1	14372895	XTJXGFZGEPYTSK-UHFFFAOYSA-N	271.747	4.010	0	40	CIAB	
Cc1cc([C@@H]2CCCCCN2Cc2ccccc2F)no1	19119434	RXXFVJAJNKTVBL-KRWDZBQOSA-N	288.366	4.239	0	40	CIAB	
Cc1ccc(C)c(NC[C@H](C)Oc2ccccc2)c1	19737780	TXRMPMUHAQXJBM-HNNXBMFYSA-N	255.361	4.183	0	40	CIAB	
CCSc1ccccc1NC(=O)c1ccccc1	20050166	KCKVEDYTSSQOSU-UHFFFAOYSA-N	257.358	4.051	0	40	CIAB	
Cc1cc(/C=C/c2nc3ccccc3o2)cc(C)c1O	23987025	AWIIQKLWDFNDGR-BQYQJAHWSA-N	265.312	4.321	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1cc(-c2ccccc2)no1	33145398	GGSNWEFFJZPBDQ-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
O=C(NCc1ccc(F)cc1Cl)c1ccccc1Cl	34040714	UNPOGCBLXNXBNB-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
O=C(N[C@@H](c1ccc(F)cc1)C1CCCC1)c1ccco1	40117327	DZSMHHCOCNYSSP-MRXNPFEDSA-N	287.334	4.080	0	40	CIAB	
CCCc1noc([C@@H](C)N[C@H](C)c2ccccc2Cl)n1	69420511	BNQNFIUGSBVBSM-GHMZBOCLSA-N	293.798	4.087	0	40	CIAB	
CC[C@@H](N)c1ccc(SC2CCCCC2)nc1C	72224887	ZKSMSNSIFUDNIO-CQSZACIVSA-N	264.438	4.225	0	40	CIAB	
CCCC(CCC)NCc1ccnc(N2CCCCC2)c1	95407528	MEAZLXGPYRPNCR-UHFFFAOYSA-N	289.467	4.130	0	40	CIAB	
O=Cc1cc(Br)ccc1Oc1ccccc1	117956486	UGJOTDHHLIIYLH-UHFFFAOYSA-N	277.117	4.054	0	40	CIAB	
COc1ccc(Nc2nc3ccccc3o2)cc1Cl	199811463	LYJLQYIQNVBQPO-UHFFFAOYSA-N	274.707	4.233	0	40	CIAB	
COc1ccc(C(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1C	223356871	SFOMIGVFHQRTTB-OAHLLOKOSA-N	297.398	4.111	0	40	CIAB	
CC[C@@H](NC(=S)Nc1ccccc1)c1ccccc1C	225755577	MSZUFXXFHIGSNX-MRXNPFEDSA-N	284.428	4.433	0	40	CIAB	
CCC[C@@H](C)C(=O)c1c(F)cc(Br)cc1F	233272110	NVQMHGDWRGXJCL-SSDOTTSWSA-N	291.135	4.346	0	40	CIAB	
CCCn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21	912240	PZNRZSZKVHIEMR-UHFFFAOYSA-N	296.370	4.131	0	40	CIAB	
COc1ccc2ccccc2c1[C@H]1OC(=O)c2ccccc21	1625624	DOROWQYWMLHPJX-SFHVURJKSA-N	290.318	4.108	0	40	CIAB	
CC(=O)N1C2=CCC[C@H]3CCCC[C@@]23c2ccccc21	1708885	FMIWMEGPTBDKMG-RDTXWAMCSA-N	267.372	4.159	0	40	CIAB	
O=C(Cc1ccccc1Cl)Nc1cccc(Cl)c1	3548274	GYLKRIVTRMDYQY-UHFFFAOYSA-N	280.154	4.175	0	40	CIAB	
CC1(C)[C@H](C=Cc2ccccc2)CC[C@@]1(C)C(=O)O	3846016	JHNAXAWXCMJBGR-PBHICJAKSA-N	258.361	4.227	0	40	CIAB	biogenic
Cc1ccc(OCC(=O)Nc2c(C)cccc2C(C)C)cc1	5752478	QCBBZMPPICJTPR-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
CC(C)[C@@H](CCNCCCN(C)C)c1ccc(Cl)cc1	6661521	ALMVPXHVZWWMFB-QGZVFWFLSA-N	296.886	4.011	0	40	CIAB	
CSc1ccccc1NC(=O)Nc1ccccc1F	9218344	LSKVVEBOYWCIPD-UHFFFAOYSA-N	276.336	4.192	0	40	CIAB	
Cc1cc(Cl)n2ncc(-c3ccccc3Cl)c2n1	12421752	LABMEKUATLDUCH-UHFFFAOYSA-N	278.142	4.012	0	40	CIAB	
Fc1ccc(F)c([C@H]2SCc3nc4ccccc4n32)c1	12942701	LSTDRGOUIBTZHD-OAHLLOKOSA-N	288.322	4.108	0	40	CIAB	
Cc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)cs1	13111464	DIALLAJNMSGYRS-UHFFFAOYSA-N	287.413	4.026	0	40	CIAB	
CC[C@@H](Oc1ccccc1C)C(=O)Nc1cccc(C)c1C	13994868	CVSWGMPISWZTCO-QGZVFWFLSA-N	297.398	4.408	0	40	CIAB	
O=C(Nc1cccc2ccccc12)c1ccc(F)c(F)c1	19074367	PGRVRQLYPCIYLJ-UHFFFAOYSA-N	283.277	4.370	0	40	CIAB	
CCc1cccc(C)c1NCCOc1ccc(C)cc1	19738064	HMTYPKGHHPEPPE-UHFFFAOYSA-N	269.388	4.357	0	40	CIAB	
CCc1ccc2ncc3c(-c4ccc(F)cc4)n[nH]c3c2c1	21365425	UUOCHNFOSPGUOC-UHFFFAOYSA-N	291.329	4.480	0	40	CIAB	
Cc1nc(C(C)C)sc1C(=O)N[C@@H](C)c1ccccc1	32924025	BZYAKNPDBWRBMM-NSHDSACASA-N	288.416	4.066	0	40	CIAB	
CCN(CC)CCO/C(=C1/C2C[C@@H]3C1[C@@H]3C2)c1ccccc1	34150853	XXFPAPPEFJYBHA-XVOLZHTPSA-N	297.442	4.042	0	40	CIAB	
Cc1ccc(C)c([C@H](O)c2cccc(Br)c2)c1	40248378	AHAWMOMUFOAXRS-OAHLLOKOSA-N	291.188	4.148	0	40	CIAB	
Cc1ccc(C(=O)N(Cc2ccccc2)C(C)C)cc1C	57565482	OEUUJZBENPSEPG-UHFFFAOYSA-N	281.399	4.354	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(C)c(C)c1)c1ccc(C)cc1	78458947	CQTZBZIKFLZAPW-SFHVURJKSA-N	281.399	4.493	0	40	CIAB	
Cc1cc(C(=O)Cc2ccccc2)ccc1Br	83179333	AUSOXPCHRVGFCU-UHFFFAOYSA-N	289.172	4.183	0	40	CIAB	
C[C@H]1CC(Nc2ccc(C(F)(F)F)cn2)C[C@H](C)C1	84976341	MXKMYQHHKVXBNU-NXEZZACHSA-N	272.314	4.337	0	40	CIAB	
O=C(Nc1ccnc(Cl)c1)c1ccc2ccccc2c1	98175292	PIUQVRPJLQYSTO-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
CCCOc1ccc(NC(=O)[C@](C)(CC)OCCC)cc1	225728976	LRDPXTUQBOPJKJ-KRWDZBQOSA-N	293.407	4.009	0	40	CIAB	
CC(C)Cc1ccccc1NC(=O)c1ccccc1	228916534	IOIAAFOPYHLCNL-UHFFFAOYSA-N	253.345	4.137	0	40	CIAB	
CCCCCn1nc(C(=O)OCC(C)C)c2ccccc21	299817329	VVICSADAODYLRT-UHFFFAOYSA-N	288.391	4.039	0	40	CIAB	in-vitro
COc1ccc(C(=O)CC(C)(C)C)cc1C(F)(F)F	575360798	MYXUNPYPQFFSDH-UHFFFAOYSA-N	274.282	4.333	0	40	CIAB	
Cc1ccccc1NC(=O)COc1ccc(C(C)C)c(C)c1	142307	BRSSHXXLLRQVOG-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
O=C(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1	287707	BJLVHBDHEMFVIE-UHFFFAOYSA-N	267.111	4.213	0	40	CIAB	
Cc1cccc(Sc2ncnc3ccccc23)c1	1692341	ZFXMSBNQCNXMHO-UHFFFAOYSA-N	252.342	4.089	0	40	CIAB	
Cc1ccc(CCC(=O)c2ccccc2C)c(C)c1	2517472	UTLMECNSFXMKAS-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Cc1ccccc1NC1=Nc2ccccc2CS1	3310474	VLKBTYIEMXMZDV-UHFFFAOYSA-N	254.358	4.341	0	40	CIAB	in-vitro
C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1	3515028	IMVJFNIGCYARPC-NSHDSACASA-N	291.803	4.459	0	40	CIAB	
Cc1ccc(O)c(-c2csc(-c3ccccc3)n2)c1	5542969	SCQRMWATKCOYOS-UHFFFAOYSA-N	267.353	4.491	0	40	CIAB	
Cc1cc(C)c(-c2csc(NC(=O)C3CC3)n2)c(C)c1	5579088	AWOMUMXDFKCIKI-UHFFFAOYSA-N	286.400	4.084	0	40	CIAB	
CCOC(=O)[C@H](c1ccc(C)cc1)C(Cl)(Cl)Cl	5833275	LIKPMHGQIHRDFG-JTQLQIEISA-N	295.593	4.012	0	40	CIAB	
CC(C)NC(=S)Nc1ccc(Nc2ccccc2)cc1	6538615	BWPJHEZWGMFOFN-UHFFFAOYSA-N	285.416	4.125	0	40	CIAB	
Cc1ccc(C)c(Oc2ncnc3ccsc23)c1	12910898	IBURRIDJGDZZMY-UHFFFAOYSA-N	256.330	4.100	0	40	CIAB	
CC(C)c1ccc(/C=C(\C(=O)O)c2cccs2)cc1	13145701	DIAZBTMPBZSQON-UVTDQMKNSA-N	272.369	4.497	0	40	CIAB	
CC(C)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN12	13304347	VKSLMUGQQGBHEW-MJGOQNOKSA-N	292.382	4.212	0	40	CIAB	
C[C@@H](NC(=S)NC1CCCCCCC1)c1ccccc1	13818601	MRXDEFVZDJTHID-CQSZACIVSA-N	290.476	4.325	0	40	CIAB	
Cc1cccc(NC(=O)N(C2=NCCC2)c2ccccc2)c1	15391614	JLBMXWAQUBRXMK-UHFFFAOYSA-N	293.370	4.226	0	40	CIAB	
CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2)no1	17023398	KDJOYGGLYSBKOI-UHFFFAOYSA-N	293.754	4.270	0	40	CIAB	
O=C(O)CCCCOc1ccc(Oc2ccccc2)cc1	20474295	HEGLZGRVZIXUEB-UHFFFAOYSA-N	286.327	4.113	0	40	CIAB	
Cc1cc(C)c(C)c(O[C@@H](C)C(=O)N(C)c2ccccc2)c1	22532561	NRYNEXCBFIEBCZ-INIZCTEOSA-N	297.398	4.042	0	40	CIAB	
CC(C)=CC(=O)Nc1ccc(OC(C)C)c(Cl)c1	36393518	PKHAWDKSAWJXPR-UHFFFAOYSA-N	267.756	4.032	0	40	CIAB	
CC[C@@H](C(=O)c1cc(OC)ccc1OC)c1ccccc1	36940106	XTPJEJRMUYJJDG-OAHLLOKOSA-N	284.355	4.080	0	40	CIAB	
Ic1cccc2oc3ccccc3c12	38236631	UPOAJQCHRDVQEZ-UHFFFAOYSA-N	294.091	4.191	0	40	CIAB	
C[C@@H](c1cc2ccccc2o1)N(C)C(=O)c1ccsc1	40056847	FBVXLKVAKWQMFB-NSHDSACASA-N	285.368	4.328	0	40	CIAB	
CCSc1nnc(SC/C=C/c2ccccc2)s1	40161899	CANNEVSZMPVBGG-RMKNXTFCSA-N	294.470	4.456	0	40	CIAB	
FC(F)(F)c1cnc(Nc2ccccc2)c(Cl)c1	42783984	PRKIKMBVUOYEDJ-UHFFFAOYSA-N	272.657	4.497	0	40	CIAB	
O=C(c1ccc(Cl)nc1)c1ccc(Cl)cc1Cl	45038839	DSPMEAMSHJUJMI-UHFFFAOYSA-N	286.545	4.273	0	40	CIAB	
COc1ccccc1[C@@H]1CCCCN1C(=O)OC(C)(C)C	72221488	HWRAZEUIHKIQLK-AWEZNQCLSA-N	291.391	4.157	0	40	CIAB	
CCCCN(CCCC)C(=O)[C@H](C)c1ccccc1	85423537	DJOXOFPAFGJCHJ-OAHLLOKOSA-N	261.409	4.219	0	40	CIAB	
CNCCC[C@H]1c2ccccc2C=C(O)c2ccccc21	100071523	JJHKAPUZDMTRJA-INIZCTEOSA-N	279.383	4.188	0	40	CIAB	in-vitro
CC[C@@]1(C)C[C@@H]([C@H](CC(=O)O)c2ccc(C)cc2)CCO1	101187255	CCIIGJMLEDCZPA-JZXOWHBKSA-N	290.403	4.149	0	40	CIAB	
Fc1cc(Br)cc(OC2CCCCC2)c1	157253760	INESQYLSIHZOAH-UHFFFAOYSA-N	273.145	4.300	0	40	CIAB	
CC1(C)CC(=O)c2c([nH]c3cc(Br)ccc23)C1	199999951	MYHCFLQHJLNYCK-UHFFFAOYSA-N	292.176	4.086	0	40	CIAB	
O=Cc1ccc2oc(-c3cccc4ccccc34)nc2c1	216797145	RHHULEKOCSUUCA-UHFFFAOYSA-N	273.291	4.461	0	40	CIAB	
CNc1ccc2oc(-c3ccc(Cl)cc3)nc2c1	226270266	BRCUZDLMEOFHIA-UHFFFAOYSA-N	258.708	4.190	0	40	CIAB	
Cc1cccc(CN(Nc2ccccc2)c2ccccc2)n1	1723161	JXILEEXFHXGHMU-UHFFFAOYSA-N	289.382	4.424	0	40	CIAB	
O=C1CC(c2ccccc2)=CN1c1ccc(Cl)cc1	1753228	INVUBCKYYRADDJ-UHFFFAOYSA-N	269.731	4.118	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)cc1)OCc1ccccc1	3103992	XHTKVFJPIFRPOF-DHZHZOJOSA-N	272.731	4.097	0	40	CIAB	
Cc1cc(COC(=O)c2ccccc2-c2ccccc2)no1	5315674	ZXDOJFNLOVYLFN-UHFFFAOYSA-N	293.322	4.007	0	40	CIAB	
CC(C)CCC[C@H](C)n1c(=S)[nH]c2ccccc2c1=O	6417082	LFXUBNZJISDFPA-LBPRGKRZSA-N	290.432	4.446	0	40	CIAB	
O=C(O)c1cc2ccccc2n1Cc1ccccc1Cl	9239707	KDMMRRCLTYHTRA-UHFFFAOYSA-N	285.730	4.041	0	40	CIAB	
COc1ccc(C(=O)Nc2cccc3ccccc23)cc1F	15602099	UPGMRFIONNXKGG-UHFFFAOYSA-N	295.313	4.240	0	40	CIAB	
CCN(CC)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1	17289660	MKZLPHVNHDUESR-UHFFFAOYSA-N	295.430	4.015	0	40	CIAB	
O=C(/C=C/c1ccco1)c1ccc2ccccc2c1O	28115186	VJUZNUMPMRZYAX-CSKARUKUSA-N	264.280	4.035	0	40	CIAB	
COc1cccc(C(=O)c2cc(Cl)ccc2Cl)c1	37378250	JYGJUNPIYAUGPC-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
Cc1csc(SCCO[C@@H]2CCCC[C@@H]2C)n1	62581866	ZEAHWDOLARCZER-CMPLNLGQSA-N	271.451	4.139	0	40	CIAB	
CC(C)(C)CC(=O)c1cccc(OC(F)(F)F)c1	68847915	GQPMMLSYEFQLNK-UHFFFAOYSA-N	260.255	4.204	0	40	CIAB	
c1ccc(Sc2ccc([C@@H]3CCCCN3)cn2)cc1	72217613	KFZLRAMMDOWMAQ-HNNXBMFYSA-N	270.401	4.047	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(C)c(C)c2)c1	78458751	XCZVWRPHJALKKX-MRXNPFEDSA-N	281.399	4.411	0	40	CIAB	
C[C@H](NC(=O)N(C)[C@H](C)C1CC1)c1ccc2ccccc2c1	79219214	QGLFVLPOPGXSEH-UONOGXRCSA-N	296.414	4.341	0	40	CIAB	
Cc1cnc(CSc2nc(-c3ccccc3)cs2)o1	89702358	WELOYGWTSBHUJG-UHFFFAOYSA-N	288.397	4.399	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	102414683	XEWJTEWKZNAGCO-RWMBFGLXSA-N	277.795	4.413	0	40	CIAB	
O=C(c1ccccc1OC(F)F)C1CCCCC1	164033026	NTJSNHJFMWNXCS-UHFFFAOYSA-N	254.276	4.051	0	40	CIAB	
Cc1ccc(C)c(NC(=S)NC2(C3CC3)CCCC2)c1	225842343	BCDAIPVFGSZRBF-UHFFFAOYSA-N	288.460	4.313	0	40	CIAB	
CNc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1	226280829	XSRMIHHOIPCYOE-UHFFFAOYSA-N	285.730	4.155	0	40	CIAB	
O=C(O)c1ccccc1-c1ccc([C@H]2CCCCCN2)cc1	257208614	BMWMPMDFJIUYRG-GOSISDBHSA-N	295.382	4.257	0	40	CIAB	
Cc1ccc(Cl)c(C(=O)C(Cl)(Cl)Cl)c1	306945600	KPXWFTMVIWPUGP-UHFFFAOYSA-N	271.958	4.201	0	40	CIAB	
COc1ccc([C@H]2CC(C3(C)CCCCC3)=NO2)cc1	33167	RERZGWQSHOYVIV-OAHLLOKOSA-N	273.376	4.483	0	40	CIAB	
O=C1O[C@H](c2ccc(Cl)cc2)Sc2ccccc21	98093	PGPOMWXNZHRBGF-AWEZNQCLSA-N	276.744	4.301	0	40	CIAB	
C[C@@H]1C[C@@H](C)CN(C(=O)c2cc(Cl)ccc2Cl)C1	279199	WFLMRGIKWJLTMU-NXEZZACHSA-N	286.202	4.112	0	40	CIAB	
COc1ccc(CCC(=O)c2ccccc2Cl)cc1	2516570	LRJBOEHCOVYEEZ-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
Cc1cccc2cc(CNCc3ccccc3)c(Cl)nc12	4861347	KSBROIBBHDEIFA-UHFFFAOYSA-N	296.801	4.486	0	40	CIAB	
Cc1cc(C)c(C(=O)N[C@H](C)c2ccccc2)cc1C	5378860	DULRGGVBOHUIPS-OAHLLOKOSA-N	267.372	4.103	0	40	CIAB	
O=C(Nc1ccccc1F)c1ccc(N2CCCCC2)cc1	7504951	QQVAVKAHIQRBBR-UHFFFAOYSA-N	298.361	4.068	0	40	CIAB	
Fc1cccc(-c2nnc(Nc3ccc(Cl)cc3)[nH]2)c1	8903517	BFTCEHOSABRXKU-UHFFFAOYSA-N	288.713	4.008	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=O)N[C@H](C)c1ccccc1	12897174	UYDGJGLBZGLOBN-CABCVRRESA-N	282.387	4.116	0	40	CIAB	
CCCCCSc1ccc(/C=C/C(=O)O)cc1	12920038	HPHVSARXBWDTFA-JXMROGBWSA-N	250.363	4.067	0	40	CIAB	
CCN1C(=O)[C@@H](Cc2ccc(Cl)cc2)c2ccccc21	15017977	KXWDJRUQGLUFFD-HNNXBMFYSA-N	285.774	4.033	0	40	CIAB	
CN(Cc1ccccc1)C(=S)Nc1cccc(Cl)c1	16211341	ACRGZLAUEWPZQB-UHFFFAOYSA-N	290.819	4.169	0	40	CIAB	
CC(C)=C[C@H]1[C@@H](C(=O)Nc2ccc(F)cc2F)C1(C)C	27064117	YRXIRLDWPMNODD-FZMZJTMJSA-N	279.330	4.142	0	40	CIAB	
CC(C)=CC(=O)Nc1nc(C)c(-c2ccccc2)s1	31967764	ZMNCYZAMCNVPEU-UHFFFAOYSA-N	272.373	4.023	0	40	CIAB	
Cc1ccc(NC(=O)CCc2ccc(F)c(F)c2)c(C)c1	32815653	IAUVAAKSMUGNFB-UHFFFAOYSA-N	289.325	4.153	0	40	CIAB	
O=C(c1c(F)cc(F)cc1F)c1cccc2ccccc12	37358953	SCIGYCZSVPYIFO-UHFFFAOYSA-N	286.252	4.488	0	40	CIAB	
COc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1F	44845071	GKFMRGYZJPVSQO-UHFFFAOYSA-N	294.713	4.132	0	40	CIAB	
Cc1ccc2c(Nc3cccc(C(=O)O)c3)ccnc2c1C	45928578	VSYKQQMZLGPVFU-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
CCCCCNC(=O)Nc1c(CC)cccc1CC	58466566	NROCAAJRWCRPCR-UHFFFAOYSA-N	262.397	4.123	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1ccc(NC2CCC2)nc1	72213862	JCERESPZOAMGGD-QGZVFWFLSA-N	287.451	4.373	0	40	CIAB	
O=C(OCc1ccccc1)N1CCCC[C@H]1c1ccoc1	72221627	ICUDDUTZTFMKKU-INIZCTEOSA-N	285.343	4.143	0	40	CIAB	
Fc1ncccc1Oc1ncc(C(F)(F)F)cc1Cl	84927855	FWYBTJVAXXBLAZ-UHFFFAOYSA-N	292.619	4.080	0	40	CIAB	
O[C@H](c1ccccc1Br)C1CCCCCC1	95731311	MFEUWWGVHQUVAX-AWEZNQCLSA-N	283.209	4.453	0	40	CIAB	
O=C(c1ccc(Cl)c(F)c1)c1ccc(F)c(F)c1F	95916281	SARXETLTCSCNEP-UHFFFAOYSA-N	288.627	4.127	0	40	CIAB	
Fc1ccc(-c2ccc3c(Cl)nccc3n2)cc1	96510322	XLPZGSZJOVXAFX-UHFFFAOYSA-N	258.683	4.089	0	40	CIAB	
C1=C[C@H]2C[C@H]1[C@H]1[C@H]2C1(c1ccccc1)c1ccccc1	101167861	FQZNJNRELMUCBK-LNMJFAINSA-N	258.364	4.425	0	40	CIAB	
CCc1ccc(/C=C/C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1	106361778	ACRRDIXUKNFNQM-ZEPQTOAZSA-N	297.442	4.203	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)CCc1ccc(Cl)cc1Cl	225234829	SWPVWGVSBLYRAI-SNVBAGLBSA-N	288.218	4.087	0	40	CIAB	
O=C(CCC1CCCC1)NCCCc1cc2ccccc2o1	390828969	CLWJSHLZNNIPAC-UHFFFAOYSA-N	299.414	4.452	0	40	CIAB	
COc1ccc2ccccc2c1C(=S)N1CCCCC1	408719994	USCVVXOWVAOWMS-UHFFFAOYSA-N	285.412	4.010	0	40	CIAB	
CC(C)c1cc(N2CCC[C@H](C)C2)nc2c(O)cccc12	685938482	UPSKMFHWTOEKNY-ZDUSSCGKSA-N	284.403	4.300	0	40	CIAB	
NC(=O)c1cc(-c2ccc3ccccc3c2)nc2ccccc12	44907	AIVUELPYUMSETQ-UHFFFAOYSA-N	298.345	4.154	0	40	CIAB	
CCOc1ccc(Nc2nc(-c3ccccn3)cs2)cc1	88233	GPCRTKWGISPUOU-UHFFFAOYSA-N	297.383	4.347	0	40	CIAB	
Cc1cc(C(=O)Nc2cccc3ccccc23)oc1C	341708	CFSLNAWOPLYDES-UHFFFAOYSA-N	265.312	4.302	0	40	CIAB	
Cc1cccc(OC(=O)c2cccc3ccccc23)c1	363632	UQUNKEZAIBXBIQ-UHFFFAOYSA-N	262.308	4.367	0	40	CIAB	
CCN(CC)c1cccc(OC(=O)Nc2ccccc2)c1	1628228	AOKVQWYUEJOJHX-UHFFFAOYSA-N	284.359	4.144	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1ccc(C(C)=O)cc1	2096056	XEMUCTPZCGRLOJ-CYBMUJFWSA-N	261.365	4.044	0	40	CIAB	
Cc1cccc(NC(=S)Nc2cccc(C)c2)c1	2169046	ZFMWVFOQAAUFDD-UHFFFAOYSA-N	256.374	4.112	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc3ccccc3n2)c1C	2653136	IBFFDAXZKQDQLD-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
Cn1c2ccccc2c2c(-c3ccccc3)cc(=O)sc21	4419377	FDCCDHSPXJUROJ-UHFFFAOYSA-N	291.375	4.420	0	40	CIAB	
C[C@@H]1Cc2cc(O)ccc2[C@@H]2CC[C@@]3(C)C(=O)CC[C@H]3[C@H]12	4972672	JUAJXSMWFOFDFC-LOMDKKIESA-N	284.399	4.063	0	40	CIAB	
CCc1nc(=S)c2c3c(sc2[nH]1)C[C@H](C)CC3	5677463	OCTFVDIOMYDMFH-SSDOTTSWSA-N	264.419	4.041	0	40	CIAB	
O[C@H](CCNCc1ccccc1)c1ccc2ccccc2c1	6580049	OADCVBKJWZYKEE-HXUWFJFHSA-N	291.394	4.053	0	40	CIAB	
CCc1oc2ccccc2c1/C=C/C(=O)NC1CCCC1	7951204	ZZXDCOIDFKHNND-VAWYXSNFSA-N	283.371	4.067	0	40	CIAB	
CCc1ccc(NC(=O)N2[C@H](C)CCC[C@H]2C)cc1	13325344	CZKLALLOVRMKEL-CHWSQXEVSA-N	260.381	4.044	0	40	CIAB	
Cc1ccc(NC(=O)/C=C/c2ccc([C@H]3C[C@@H]3C)o2)cc1	16705416	HWIDEPUICUDPFG-PMENNHOYSA-N	281.355	4.363	0	40	CIAB	
COc1ccc(CCNc2ccccc2OC(C)C)cc1	19737476	MGKDNKOFLLGOOJ-UHFFFAOYSA-N	285.387	4.137	0	40	CIAB	
O=C(/C=C/c1ccco1)NC1CCC(c2ccccc2)CC1	25097623	XOFCANKURDQUGS-OUKQBFOZSA-N	295.382	4.135	0	40	CIAB	
O=C(N[C@@H](Cc1ccccc1)c1ccccc1)C1CCCC1	25283400	LIPYVSXIHFBCHH-IBGZPJMESA-N	293.410	4.277	0	40	CIAB	
Cc1cccc(CNC(=O)c2cc(Cl)ccc2Cl)c1	31107450	XKDIZAVIIXYWHX-UHFFFAOYSA-N	294.181	4.232	0	40	CIAB	
CCCOc1cccc(CNc2ccc(OCC)cc2)c1	32132549	IOKYHUHICXDUTO-UHFFFAOYSA-N	285.387	4.486	0	40	CIAB	
O=C(Cc1ccccc1)c1cccc(Cl)c1Cl	38127021	DSIZXJZWSBQLCV-UHFFFAOYSA-N	265.139	4.419	0	40	CIAB	
C[C@H](NC(=O)C[C@@H]1C=CCC1)c1ccc(C(F)(F)F)cc1	40071856	MLCRPHGCSNYWFK-NWDGAFQWSA-N	297.320	4.239	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)N1CCCCCC1	40096470	QVDZBONDHXEONG-UHFFFAOYSA-N	266.772	4.056	0	40	CIAB	
Clc1cc(Cl)c(OC[C@@H]2CCCNC2)cc1Cl	42776162	CVPBHJAHSAILSB-MRVPVSSYSA-N	294.609	4.025	0	40	CIAB	
Cc1ccc(CCC(=O)c2ccc(C)c(C)c2)cc1	43212045	RUEWQAINWRZRKM-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
O[C@H](c1ccccc1Br)C1CCCCC1	43560637	PQZAVEMXCOKGKA-ZDUSSCGKSA-N	269.182	4.063	0	40	CIAB	
O=C(O)/C=C/c1cccc(-c2cccc(Cl)c2)c1	44214563	FNTBGSDWVKSJQH-BQYQJAHWSA-N	258.704	4.105	0	40	CIAB	
c1ccc(-c2nc[nH]c2-c2ccnc3ccccc23)cc1	65396151	ZIBXFAXLZFIWSI-UHFFFAOYSA-N	271.323	4.292	0	40	CIAB	
CCCOc1ccc2ccccc2c1Br	70130719	PQLPIFXYQAQUPW-UHFFFAOYSA-N	265.150	4.391	0	40	CIAB	
Cc1ccc(CNc2cc(C(F)(F)F)ccn2)cc1F	72307790	UIUPBKBYDYYWOP-UHFFFAOYSA-N	284.256	4.160	0	40	CIAB	
Nc1ccc(Sc2ccc(C(F)(F)F)cc2)cc1	72312158	BONPVQJGEXQEEV-UHFFFAOYSA-N	269.291	4.439	0	40	CIAB	
O=C(NCc1ccccc1Cl)c1cc(F)ccc1Cl	72331787	NWPFAUXGQUZUIE-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
OC1=Nc2c(cnn2Cc2ccco2)[C@@H](C2CCCCC2)C1	72405510	IWKKOMZLCAPPKA-CQSZACIVSA-N	299.374	4.180	0	40	CIAB	
CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)C(F)(F)C1	95616842	SRTMBQYLRUYJCV-ZDUSSCGKSA-N	297.345	4.046	0	40	CIAB	
CCOC(=O)c1ccccc1SCc1ccccc1	339035	YZGKBTCTSMYUCM-UHFFFAOYSA-N	272.369	4.156	0	40	CIAB	
CCOc1cccc(Oc2ccc(C(F)(F)F)cn2)c1	471455	QZRJAFAIFILXBC-UHFFFAOYSA-N	283.249	4.291	0	40	CIAB	
CCOc1ccc(Nc2nc3ccccc3n2CC)cc1	513555	JEJJBLUYRXHWKO-UHFFFAOYSA-N	281.359	4.199	0	40	CIAB	
Cc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1N	2540449	XEZSBTYKZOAQQK-UHFFFAOYSA-N	267.250	4.388	0	40	CIAB	
CCc1ccc(OC(=O)c2cccc(Cl)c2)cc1	4666480	GZUNYMHFZHWYBU-UHFFFAOYSA-N	260.720	4.122	0	40	CIAB	
Fc1ccc2c(c1)[C@H]1OCCC[C@@H]1[C@H](c1ccccc1)N2	4997839	FTARFUAQODEMLY-JLSDUUJJSA-N	283.346	4.460	0	40	CIAB	
CCCCCCC(CCCCCC)NC[C@@H](C)O	5083050	OVSPSIYSEFMWIX-OAHLLOKOSA-N	257.462	4.266	0	40	CIAB	
C[C@@H](NC(=O)Cc1coc2ccc3ccccc3c12)C1CC1	8778270	XHLWOGZJGIXIEO-GFCCVEGCSA-N	293.366	4.043	0	40	CIAB	
CCCOc1ccccc1C(=O)Nc1ccc(Cl)cc1	14036472	RIRQEOPFUFXORZ-UHFFFAOYSA-N	289.762	4.381	0	40	CIAB	
CC[C@@H](C(=O)N[C@H](C)c1ccccc1OC)c1ccccc1	15967104	FYGYDSCQJCVKSV-GDBMZVCRSA-N	297.398	4.066	0	40	CIAB	
CC(C)Oc1ccc(Br)cc1C(F)(F)F	16158913	UXWQSCRGWLFFLF-UHFFFAOYSA-N	283.087	4.255	0	40	CIAB	in-vitro
CSc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1	17743339	STJISQAKCYGKOU-UHFFFAOYSA-N	294.326	4.331	0	40	CIAB	
Cc1cc(C)c(CNCCc2c[nH]c3ccccc23)c(C)c1	22771607	UXBPQZMEHCQYQS-UHFFFAOYSA-N	292.426	4.425	0	40	CIAB	
Cc1ccc(Cl)c2sc(NCc3ccco3)nc12	34936036	XGUWPAUQQYDUQD-UHFFFAOYSA-N	278.764	4.463	0	40	CIAB	
Nc1ccc(Oc2ncccc2C(F)(F)F)c(Cl)c1	36667269	DLURNXMGVCGOMT-UHFFFAOYSA-N	288.656	4.128	0	40	CIAB	
Cc1ccc(C)c(C(=O)c2cc(Cl)ccc2F)c1	36939959	MUFZMOAJYQMHAT-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
c1ccc([C@H]2CCN3CCc4c([nH]c5ccccc45)[C@H]23)cc1	38213562	XOMCRCUXIXQLCN-QRWLVFNGSA-N	288.394	4.255	0	40	CIAB	
Cc1ccc(S[C@H](C)C(=O)Nc2ccccc2)cc1	39603903	KEIPLHIANCHQHB-CYBMUJFWSA-N	271.385	4.114	0	40	CIAB	
O=C(O)CCCCCCC(=O)c1c(F)cccc1Cl	43214180	VBUFYAJUGNRGIB-UHFFFAOYSA-N	286.730	4.087	0	40	CIAB	
Cc1cc(NC(=O)Nc2cccc(F)c2C)ccc1F	51354556	DGGXCRYXTPTKHL-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
Cc1cc(C)n(-c2nc3cc(C(F)(F)F)ccc3s2)n1	57327558	KAZKWYMPGUGTPJ-UHFFFAOYSA-N	297.305	4.118	0	40	CIAB	
COC(=O)c1cccc(CSc2ccccc2Cl)c1	58323863	FFXNAJYMSHKADL-UHFFFAOYSA-N	292.787	4.419	0	40	CIAB	
O=C(O)[C@@H]1C[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1	70452873	QSZLYUDBFNFURN-RKDXNWHRSA-N	297.137	4.442	0	40	CIAB	
CCN1CCC[C@@H]1c1cccnc1Oc1ccccc1	72212190	IHSCRMUSJRTYHN-MRXNPFEDSA-N	268.360	4.031	0	40	CIAB	
CCCCNc1ncccc1[C@H]1CCCN1CC(C)C	72213602	WUUWQFHALGLGHW-MRXNPFEDSA-N	275.440	4.087	0	40	CIAB	
C[C@@H]1CCC[C@H]([C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)[C@H]1O	253623355	UFXNARNMSIOVTP-FWIYDHSISA-N	250.426	4.246	0	40	CIAB	
S=C(c1ccc(Cl)cc1)N1CCc2ccccc2C1	409196221	OBMLTBLBVPCMBU-UHFFFAOYSA-N	287.815	4.074	0	40	CIAB	
c1ccc(CNc2c3c(nc4ccccc24)CCC3)cc1	122788	FSXVHPCDUBUHDH-UHFFFAOYSA-N	274.367	4.336	0	40	CIAB	
OC(CCCNc1ccccc1)CCCNc1ccccc1	1709188	BTGDRDNNVVLJQN-UHFFFAOYSA-N	298.430	4.132	0	40	CIAB	
Cc1ncoc1C(=O)Nc1ccc(Oc2ccccc2)cc1	4111058	WJDVWBFBBORASH-UHFFFAOYSA-N	294.310	4.028	0	40	CIAB	
COc1ccccc1[C@H]1OC[C@@H]2[C@@H](C)C=C(C)[C@H]1[C@@H]2C	4156263	XMUHTPXBJSSVBI-DNILPSCCSA-N	272.388	4.231	0	40	CIAB	
c1csc(-c2cn3nc(-c4cccs4)sc3n2)c1	4547866	RXMVNOVBLAQLNY-UHFFFAOYSA-N	289.410	4.248	0	40	CIAB	
COc1ccc(-c2nc(N)sc2-c2ccccc2)cc1	4644930	FVNGQVLEXLACMT-UHFFFAOYSA-N	282.368	4.068	0	40	CIAB	
CCOP(=Nc1ccccc1)(OCC)OCC	5328442	UFOXIVOAPPYAMK-UHFFFAOYSA-N	257.270	4.374	0	40	CIAB	
Fc1cccc(NC(=S)SCc2ccco2)c1	6511666	SAPQKAZONPCKHS-UHFFFAOYSA-N	267.350	4.049	0	40	CIAB	
CCc1ccccc1NC(=O)CSc1ccc(F)cc1	7724111	DCOHOIUOYAFXOS-UHFFFAOYSA-N	289.375	4.119	0	40	CIAB	
CSc1cccc(NC(=O)c2cc(Cl)ccc2F)c1	7945159	IFSIXJMNGBWIJF-UHFFFAOYSA-N	295.766	4.453	0	40	CIAB	
CCCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12	9426266	KLXOAEKGZQGXRW-SFHVURJKSA-N	290.366	4.123	0	40	CIAB	
CCCCNC(=O)c1ccccc1CCc1ccccc1	13688339	VTZAMDKHHPPHDK-UHFFFAOYSA-N	281.399	4.002	0	40	CIAB	
Oc1ccc2ccccc2c1-c1nc2cc(Cl)cnc2[nH]1	16526033	JWHFTOOFUASTOL-UHFFFAOYSA-N	295.729	4.137	0	40	CIAB	
C[C@H](O)c1cccc(NC(=O)Nc2cccc(Cl)c2)c1	16576704	SNHOKGYXSQNAMU-JTQLQIEISA-N	290.750	4.037	0	40	CIAB	
COc1cccc(/C=C/c2nccc3ccccc23)c1OC	16997745	QSJOMUILXIIUFZ-ZHACJKMWSA-N	291.350	4.422	0	40	CIAB	
CSc1ccc([C@@H](C)NC(=O)c2ccc(F)cc2)cc1	20025401	VBEANNFZJYGDNJ-LLVKDONJSA-N	289.375	4.039	0	40	CIAB	
Cc1cccc(COc2ccc(Br)cc2)c1	21009835	VJTWXLCYSQFRBV-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(C)cc1C)c1ccc(C)cc1	21358777	GFOCASFVMGNNDB-GOSISDBHSA-N	281.399	4.493	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(C)cc1C)c1ccc(C)cc1	21358783	GFOCASFVMGNNDB-SFHVURJKSA-N	281.399	4.493	0	40	CIAB	
Cc1ccc(CC(=O)Nc2c(Cl)cccc2Cl)cc1	22528879	FUBJFTYBCADXEE-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2cc(C)ccc2C)c(C)c1	24959149	XBAWDPZVFNEOHD-INIZCTEOSA-N	281.399	4.411	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2sc(C)nc2C)c(Cl)c1	28540123	BJWCNIBQSMFTGK-UHFFFAOYSA-N	294.807	4.282	0	40	CIAB	
O=C(Cc1ccccc1Cl)c1ccc(Br)o1	38125470	GHHZGAOLHYLRMJ-UHFFFAOYSA-N	299.551	4.121	0	40	CIAB	in-vitro
CCOC(=O)c1cccc(OCc2ccc(Cl)cc2)c1	62170295	MQEOLJOCGGZZAS-UHFFFAOYSA-N	290.746	4.096	0	40	CIAB	
Cc1ccc(C(=O)c2c(F)cc(F)cc2F)cc1Cl	63021127	SDEKXLPMIHQFKZ-UHFFFAOYSA-N	284.664	4.297	0	40	CIAB	
OC1=Nc2ccsc2[C@H](c2ccc(F)cc2F)SC1	71279434	MTHFLMJINMVGLQ-LBPRGKRZSA-N	297.351	4.451	0	40	CIAB	
Cc1ccc(-c2nc3c(C)cc(C)cc3[nH]2)c(C)c1	73638581	UYDOXCIACWPLIR-UHFFFAOYSA-N	250.345	4.464	0	40	CIAB	
CC(C)(C)CC(=O)c1cc(Br)ccc1F	83256681	NISKKKUFALWXSS-UHFFFAOYSA-N	273.145	4.207	0	40	CIAB	
COc1cc(C(=O)CCc2ccccc2)ccc1Cl	94007506	XLRZYUAGQQGWIC-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
CN(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1	97027721	GWVCUJAAWQCQEG-UHFFFAOYSA-N	281.186	4.020	0	40	CIAB	
CC(C)(CCl)C(=O)c1ccc(Br)cc1F	379801585	PPQCWAZUGYMHKU-UHFFFAOYSA-N	293.563	4.036	0	40	CIAB	
O=C1C[C@H](c2cccc(Cl)c2)c2cc3c(cc2N1)CCC3	104652	IYRBMNSXGNPBSQ-OAHLLOKOSA-N	297.785	4.303	0	40	CIAB	
Cc1nc(Cl)sc1C(=O)Nc1cccc(Cl)c1	385221	AOYHTBXKOLXDCY-UHFFFAOYSA-N	287.171	4.011	0	40	CIAB	
CC(C)Oc1ccc(C(=O)Nc2ccc(F)cc2F)cc1	514133	DXHOGJWQPCLLKC-UHFFFAOYSA-N	291.297	4.004	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2cccc(Cl)c2)c1	514613	WUSQMBNDRSRLFE-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
O=C(O)c1ccc(-c2cccc3ccccc23)s1	4218473	JQDIJCHCZNUQJR-UHFFFAOYSA-N	254.310	4.267	0	40	CIAB	
COc1ccc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1	4311801	DCMRZMICRZUZGY-RRCMXIFQSA-N	299.458	4.390	0	40	CIAB	
C[C@H]1CCCC[C@H]1Nc1ncnc2sc3c(c12)CCC3	6085481	SCVNDHLXBRVXMG-CMPLNLGQSA-N	287.432	4.171	0	40	CIAB	
Cc1ccc(F)c(NC(=O)c2ccc(Cl)cc2)c1	8407009	ICVNIKJYARMSRD-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1ccc(O[C@@H](C)c2nc(-c3ccc(C)cc3)no2)cc1	12654021	WUQOWZQERWLPCI-AWEZNQCLSA-N	294.354	4.493	0	40	CIAB	
COc1ccc2c(c1)C[C@H](C)C1=C2CC[C@]2(C)C(=O)CC=C12	16609714	BEFQTCFMLIYFTO-YUNKPMOVSA-N	294.394	4.340	0	40	CIAB	
Cc1ccc(C(C)C)cc1OCC[C@@H]1CCCCN1	20221535	PUTUMLWJOQYDCA-INIZCTEOSA-N	261.409	4.029	0	40	CIAB	
CCCCNC(=O)[C@H](CC)Sc1ccc(Cl)cc1	20487438	NJGPTCUVWHKQKB-ZDUSSCGKSA-N	285.840	4.127	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)C1[C@H]2CC/C=C/CC[C@H]12	31906004	VSPPPJNKJJJHLX-FAVCQXFFSA-N	275.779	4.271	0	40	CIAB	
Cc1ccc(NC(=O)C2=Cc3ccc(C)cc3OC=C2)cc1	33321282	HAGDQBJXZGWJPZ-UHFFFAOYSA-N	291.350	4.232	0	40	CIAB	
C[C@H](O)c1cc(F)ccc1Oc1ccc(Cl)cc1	35632222	LNYBHEJWKZBKMM-VIFPVBQESA-N	266.699	4.325	0	40	CIAB	
Fc1ccc(OCc2ccc(Br)cc2)cc1	42199914	CRCLFKIWFQGLCM-UHFFFAOYSA-N	281.124	4.167	0	40	CIAB	
Fc1cccc(-c2cnc(S)c(C(F)(F)F)c2)c1	47206340	BDDFQBDVIWQUQW-UHFFFAOYSA-N	273.254	4.195	0	40	CIAB	
Cc1cc(C)cc(C[S@@](=O)Cc2ccccc2Cl)c1	69810908	BIJRKKKGQYGWMQ-IBGZPJMESA-N	292.831	4.406	0	40	CIAB	
CCCn1cc(NCc2ccc(Cl)c(Cl)c2)cn1	84760639	QDNNQBRKUXSBFC-UHFFFAOYSA-N	284.190	4.212	0	40	CIAB	
CCC[C@H](C)NC(=O)Cc1ccc(-c2ccccc2)cc1	85423448	CPAHMPWCJWFJKJ-HNNXBMFYSA-N	281.399	4.201	0	40	CIAB	
CCOC(=O)CCCCOc1c(Cl)cccc1Cl	95738574	XNMSXOIVAUTCTM-UHFFFAOYSA-N	291.174	4.106	0	40	CIAB	
Cc1cc(OC(C)(C)C)cc(C)c1Br	95915451	FVBWZOGNIOHGEC-UHFFFAOYSA-N	257.171	4.243	0	40	CIAB	
Cc1c(Cl)cccc1C(=O)c1ccc(F)c(F)c1	95916333	RSGIHWRYHXJLEI-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Cc1ccc(C(=O)N[C@H]2CCCc3sccc32)cc1C	95944833	AYRXQWKQDLGHLR-HNNXBMFYSA-N	285.412	4.172	0	40	CIAB	
Cc1cc(C)cc(CCC(=O)Nc2c(C)noc2C2CC2)c1	96011161	GVVACSVJSASYNG-UHFFFAOYSA-N	298.386	4.049	0	40	CIAB	
OC1=C2Nc3ccccc3N=C2O[C@@H]1c1ccccc1Cl	103920081	OTMNWYOPKWAJOO-OAHLLOKOSA-N	298.729	4.337	0	40	CIAB	
CC(C)Oc1ccccc1C(=O)Nc1ccc(F)c(F)c1	219735905	FXNKYDAVRGPNOI-UHFFFAOYSA-N	291.297	4.004	0	40	CIAB	
CCc1ccc(CC(=O)N[C@H](CC)c2ccc(C)cc2)cc1	225391148	HDFJQPDFZYRGSJ-LJQANCHMSA-N	295.426	4.367	0	40	CIAB	
CCc1cc(Br)cc(CC)c1NC(=O)C(C)C	226098094	UUJBLRZTXZRMHO-UHFFFAOYSA-N	298.224	4.168	0	40	CIAB	
O=c1cc(-c2nc3ccccc3s2)oc2ccccc12	189220	NNJGNUVXCYKURJ-UHFFFAOYSA-N	279.320	4.070	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(C)nc3ccccc23)c(C)c1	411543	UMTYANBCXUOMIA-UHFFFAOYSA-N	290.366	4.412	0	40	CIAB	
CC(C)=CCc1c(O)ccc(C(=O)Cc2ccccc2)c1O	481579	QCSUTZFIHSEGOO-UHFFFAOYSA-N	296.366	4.032	0	40	CIAB	
O=C(OC1CCCC1)c1ccc(Cl)cc1Cl	1566628	YIYAZKFHEPQVTL-UHFFFAOYSA-N	259.132	4.093	0	40	CIAB	
CC1(C)C[C@H]2C(=O)c3ccccc3N[C@@H]2c2ccccc21	1578736	YELPSWNUSCYROL-RHSMWYFYSA-N	277.367	4.334	0	40	CIAB	
c1ccc([C@@H]2Nc3ccccc3[C@H]3OCCC[C@@H]32)cc1	1629790	NNBCJSIAXXSBNX-BPQIPLTHSA-N	265.356	4.321	0	40	CIAB	
CCCCCC[C@H](C)NC(=O)c1cccc(Cl)c1	4690419	YHDGCZVACKCTPZ-LBPRGKRZSA-N	267.800	4.429	0	40	CIAB	
CCSc1ccccc1C(=O)Nc1ccc(OC)cc1	4725032	WZJDOCJYKSAKTE-UHFFFAOYSA-N	287.384	4.060	0	40	CIAB	
CC[C@@H](C)CCCCn1c(=S)[nH]c2ccccc2c1=O	4865209	ZBKQWQVUESYNGG-GFCCVEGCSA-N	290.432	4.275	0	40	CIAB	
CCCCOc1ccc(NC(=O)Cc2ccccc2)cc1	5951610	LLHSWHMYLHIUDF-UHFFFAOYSA-N	283.371	4.047	0	40	CIAB	
CCCCc1ccc(NC2=NC(C)(C)CS2)cc1	6511466	VYWRXJYTLDYHPW-UHFFFAOYSA-N	262.422	4.323	0	40	CIAB	
CC1CCN(C(=S)c2cccc3ccccc23)CC1	6777562	VIZRANHDMJPLFI-UHFFFAOYSA-N	269.413	4.247	0	40	CIAB	
Cc1cccc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1	6852838	YIHBCVUTKBBPGU-KMYSJOAASA-N	297.442	4.330	0	40	CIAB	
Cc1ccc(O[C@H](C)C(=O)Nc2c(C)cccc2C)cc1C	8499910	RVCHJWDYCDIEJS-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
Cc1occc1-c1nnc(SCc2ccc(F)cc2)o1	14252957	UZMNQWIAHLZHRQ-UHFFFAOYSA-N	290.319	4.069	0	40	CIAB	
CCc1ccc(O[C@@H](C)CNc2ccc(OC)cc2)cc1	19737706	XJZZZGGLIXZYBU-AWEZNQCLSA-N	285.387	4.137	0	40	CIAB	
Fc1ccccc1CCNCc1cccc(Cl)c1Cl	19872132	PNZAKWLENKFGCN-UHFFFAOYSA-N	298.188	4.465	0	40	CIAB	
CCC[C@@H](NC(=O)c1ccnc(Cl)c1)c1ccccc1	32903447	IMNRPYBGHBHERW-CQSZACIVSA-N	288.778	4.006	0	40	CIAB	
COc1cc(C)c(C)cc1-c1csc(Br)n1	41499736	PCZNRLOKCVOXMT-UHFFFAOYSA-N	298.205	4.198	0	40	CIAB	
C[C@@H]1c2ccsc2CCN1C(=O)Nc1cccc(F)c1	43155178	DDPSPCPIDZQPEP-SNVBAGLBSA-N	290.363	4.038	0	40	CIAB	
O=C(O)CCCCCCC(=O)c1ccc(Cl)cc1F	43214163	LUVBLFXXJZVPJB-UHFFFAOYSA-N	286.730	4.087	0	40	CIAB	
FC(F)(F)c1cc(-c2ccccc2)cnc1S	47212012	ACCUOQJHTVOJQS-UHFFFAOYSA-N	255.264	4.056	0	40	CIAB	
Fc1ccc([C@@H]2CCCN2c2nc3ccccc3o2)cc1	51650486	PXVDYOHMTLBYLC-HNNXBMFYSA-N	282.318	4.308	0	40	CIAB	
Clc1c(I)ccc2ccccc12	71256897	NPTLPBDUNGSUPK-UHFFFAOYSA-N	288.515	4.098	0	40	CIAB	
CC[C@H](C)OCCCC(F)(F)C(F)(F)Br	1083807053	WKUQMKQBOCICQA-ZETCQYMHSA-N	295.114	4.205	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)c1ccc(Cl)cc1	565884	AGQAXLUHQRDKDH-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
COc1cnc(-c2ccccc2)nc1Oc1ccc(F)cc1	1406856	JTZRRIKAKHFHMA-UHFFFAOYSA-N	296.301	4.084	0	40	CIAB	
CC[C@@H](C)NC(=O)CC(c1ccccc1)c1ccccc1	1469161	UFAOFKWVWAKQKE-OAHLLOKOSA-N	281.399	4.123	0	40	CIAB	
COc1ccc(-c2sc(-c3ccccc3)nc2O)cc1	1866022	GVQGUNNRZPVTDP-UHFFFAOYSA-N	283.352	4.191	0	40	CIAB	
CC[C@@H](c1ccc2cc(O)ccc2c1)C(C)(C)C(=O)O	2035359	OKLBSPJQRWHBMY-HNNXBMFYSA-N	272.344	4.150	0	40	CIAB	biogenic,in-vitro
O=C(c1ccccc1Cl)c1ccccc1CN1CCCC1	2515571	QRKDAYZDYXHLLF-UHFFFAOYSA-N	299.801	4.167	0	40	CIAB	
NCc1nc(-c2ccc(C3CCCCC3)cc2)cs1	3709671	RVXUABFIYWWNLK-UHFFFAOYSA-N	272.417	4.317	0	40	CIAB	
CCC[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccco1	4794944	NKBPMCHAIQQHOW-BZPMIXESSA-N	250.338	4.041	0	40	CIAB	
O=c1oc2ccccc2cc1SCc1ccccc1	5603552	XMVTVVHTARXTKK-UHFFFAOYSA-N	268.337	4.085	0	40	CIAB	
Cc1ccccc1NC1CCN(Cc2ccccc2)CC1	6896037	ZBJWFVHEYOLGAB-UHFFFAOYSA-N	280.415	4.072	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)c1cccc(C)c1C	7655712	GAUUXUNYFKEOEO-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
O=C1c2ccccc2N[C@H](c2cccc(Cl)c2)N1C1CC1	7886045	LWMCUCZJRZKAJB-INIZCTEOSA-N	298.773	4.069	0	40	CIAB	
Cc1cc(C)cc(Nc2ncnc3sccc23)c1	7975117	CFJGBXSYROPYAQ-UHFFFAOYSA-N	255.346	4.052	0	40	CIAB	
CC(C)Oc1ccc([C@H](NCc2ccccn2)C(C)C)cc1	12324964	ZEDBSSNNAXMIOK-LJQANCHMSA-N	298.430	4.356	0	40	CIAB	
Cc1cc(C)c(NC(=O)CC2CCCC2)c(Cl)c1	12917068	XHVCGEJSVRHXBQ-UHFFFAOYSA-N	265.784	4.476	0	40	CIAB	
CCc1ccc(C(=O)N[C@H](C)c2cc3ccccc3o2)cc1	12927163	QDENACCNWXJUMS-CYBMUJFWSA-N	293.366	4.486	0	40	CIAB	
CCCCc1ccc(NC(=O)N2CCC[C@@H](C)C2)cc1	13328130	MKURMBBCOPOWCP-CQSZACIVSA-N	274.408	4.293	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1F	14196611	IHWBIQFENTZPRV-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
COc1cccc(Oc2ccc(N)c(C(F)(F)F)c2)c1	14630376	VUPJYAKNRKKHKI-UHFFFAOYSA-N	283.249	4.089	0	40	CIAB	
C[C@@]12CC3CC(C(=O)CN4CCCCC4)(C1)C[C@](C)(C3)C2	16778652	JMNPKUMATCMADX-AFGAAMFOSA-N	289.463	4.038	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)N1[C@@H](C)CCC[C@H]1C	18046175	AGHBEVSKLNWAAH-TXEJJXNPSA-N	280.799	4.443	0	40	CIAB	
CCc1c(C)sc(N)c1C(=O)c1cccc(Cl)c1	27190978	JPLDRKCIHNLFNR-UHFFFAOYSA-N	279.792	4.086	0	40	CIAB	
CC(C)c1ccc(C(=O)Nc2ccc([C@@H](C)O)cc2)cc1	35188734	NJTWEFYHVFCXRT-CYBMUJFWSA-N	283.371	4.116	0	40	CIAB	
O=C(N[C@H](c1ccc(F)cc1)C1CCCC1)c1ccco1	40117329	DZSMHHCOCNYSSP-INIZCTEOSA-N	287.334	4.080	0	40	CIAB	
FC(F)(F)c1cnc(N2CCCCCC2)c(Cl)c1	42783534	LDIHBRQQFFJBKX-UHFFFAOYSA-N	278.705	4.134	0	40	CIAB	in-vitro
Cc1cc(C(C)(C)C)cc(C)c1C(=O)CCCC(=O)O	43214206	SPHRCJRFWVDZII-UHFFFAOYSA-N	276.376	4.039	0	40	CIAB	
Cc1c(N)cccc1-c1nc2c(C)cccc2s1	45946655	KYZIKSFTASITCT-UHFFFAOYSA-N	254.358	4.162	0	40	CIAB	
O=C(O)[C@H]1C[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1	70452977	IUHVDWSAANFXPF-ZJUUUORDSA-N	297.137	4.442	0	40	CIAB	
CC(C)c1nnc(-c2cnc3onc(C4CCCC4)c3c2)o1	71890683	ICMOGDGLFYFVIG-UHFFFAOYSA-N	298.346	4.054	0	40	CIAB	
COc1ccc2oc(-c3cc(C)cc(C)c3)nc2c1	73639748	RRGVHKKIGWSEGC-UHFFFAOYSA-N	253.301	4.120	0	40	CIAB	
O=Cc1ccc2nc(-c3ccc(Cl)cc3)sc2c1	73740316	OWFDUCVWEXSWMQ-UHFFFAOYSA-N	273.744	4.429	0	40	CIAB	
Cc1cc(C(=O)c2ccc(F)cc2F)ccc1Cl	95916507	UDHZFEFDCWWTIL-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CC1=C[C@@H](C)[C@@](C)([C@H]2O[C@@H](C)CC(C)(C)O2)CC1	100743766	SCSBONVORAHFCA-HOSILWTGSA-N	252.398	4.299	0	40	CIAB	
CCC[C@@](C)(OC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1	225610130	AASQBGMHKJNMGN-SUMWQHHRSA-N	293.407	4.008	0	40	CIAB	
Cc1ccc(C)c(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)c1	225651421	KTVRPPCLIZQBKE-INIZCTEOSA-N	281.399	4.411	0	40	CIAB	
CC(C)Oc1ccc(NC(=O)C(F)(F)F)c2ccccc12	225783034	PZNSDPVDMYVJBD-UHFFFAOYSA-N	297.276	4.128	0	40	CIAB	
Cc1ccccc1C(=O)Oc1cccc2ccccc12	362116	VPCYMTKCLKOBRD-UHFFFAOYSA-N	262.308	4.367	0	40	CIAB	
Cc1ccc(NC(=S)NCCC2=CCCCC2)c(C)c1	6964586	UXZBKWBWPRNODQ-UHFFFAOYSA-N	288.460	4.480	0	40	CIAB	
COc1cccc(C(=O)c2ccc(C(C)C)cc2)c1	11631617	WNYUUNBIOJZMSE-UHFFFAOYSA-N	254.329	4.050	0	40	CIAB	
O=C(NC1CCCCCC1)C1(c2cccs2)CCCC1	12157716	PBFBZPIMXFMMTP-UHFFFAOYSA-N	291.460	4.399	0	40	CIAB	
CC(C)CCNC(=O)c1ccccc1CCc1ccccc1	13688355	RFWNSUKFDADGBK-UHFFFAOYSA-N	295.426	4.248	0	40	CIAB	
CCC(CC)NC(=S)Nc1ccc(C(C)C)cc1	13823693	RKMKFEQRINFOPE-UHFFFAOYSA-N	264.438	4.285	0	40	CIAB	
CCCCCCNC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2	27988291	HVKDKHDQLVTBOY-CBHXASLJSA-N	297.870	4.261	0	40	CIAB	
Cc1ccc(NC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cc1F	35827642	WPDYNKLIBHHFBA-GMXABZIVSA-N	278.371	4.080	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)c2cccc(C)c2)cc1	36623468	RMQWCJYANSDPHE-AWEZNQCLSA-N	267.372	4.048	0	40	CIAB	
Nc1cc(C(=O)O)ccc1Nc1cc(Cl)cc(Cl)c1	37930378	XLWWWYDTTOMRHE-UHFFFAOYSA-N	297.141	4.017	0	40	CIAB	
CC(C)(C)NC(=O)CCCSc1ccc(Cl)cc1	42630960	QWRXNLRCTMAEBU-UHFFFAOYSA-N	285.840	4.127	0	40	CIAB	
C[C@@H](NC(=O)N(C)[C@H](C)C1CC1)c1ccc2ccccc2c1	79219215	QGLFVLPOPGXSEH-ZIAGYGMSSA-N	296.414	4.341	0	40	CIAB	
CCOC(=N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	89065283	ILCGXLNYFSUKBG-UHFFFAOYSA-N	285.187	4.086	0	40	CIAB	
CN(Cc1ccccc1)c1cccc(Br)c1	95915558	XBURZWGHSRIOIF-UHFFFAOYSA-N	276.177	4.086	0	40	CIAB	
CCOC(=O)/C=C/c1ccc(OCc2ccccc2C)cc1	216886965	MJYLPBVOMOZVJF-JLHYYAGUSA-N	296.366	4.150	0	40	CIAB	
CCCOC(=O)c1ccc(Nc2cc(C)cc(C)c2)c(N)c1	225419481	PXNVIPXITGVHJL-UHFFFAOYSA-N	298.386	4.196	0	40	CIAB	
CCCCn1c(CC2CCCCC2)ccc1C(=O)OC	226024024	XQTMPQBORKHYGO-UHFFFAOYSA-N	277.408	4.198	0	40	CIAB	
Cc1ccc2oc(=O)c(-c3ccccc3)c(C)c2c1	58038	ODUIAYFLNZAILA-UHFFFAOYSA-N	250.297	4.077	0	40	CIAB	biogenic
COc1ccc(-n2ccc(-c3ccccc3)nc2=S)cc1	152003	VQQYBWMOVAGRPP-UHFFFAOYSA-N	294.379	4.277	0	40	CIAB	
CC(=O)N(C)c1ccc(/C=C2\C=Cc3ccccc32)cc1	1680541	UZVJZFXQATXAHK-GHRIWEEISA-N	275.351	4.237	0	40	CIAB	
CC(C)c1cccc(C(C)C)c1NC(=O)CNC(C)(C)C	3405368	JHUVOMFLMSZWJZ-UHFFFAOYSA-N	290.451	4.260	0	40	CIAB	
CC1=C[C@H](C)[C@](C)([C@H]2O[C@@H](C)CC(C)(C)O2)CC1	4027436	SCSBONVORAHFCA-RZLSGREXSA-N	252.398	4.299	0	40	CIAB	biogenic
Cc1nc2sc3c(=S)nc[nH]c3c2c2c1CCCC2	6533733	PMFBONPNCKXJBV-UHFFFAOYSA-N	287.413	4.089	0	40	CIAB	
Cc1ccc(-c2csc(NC(=O)[C@H]3C[C@H]3C)n2)c(C)c1	8778351	XXVWVNGOZNSOKE-YPMHNXCESA-N	286.400	4.021	0	40	CIAB	
O=C(NCCC1=CCCCC1)NCCC1=CCCCC1	10277704	UQCGNQHQKZDWRY-UHFFFAOYSA-N	276.424	4.067	0	40	CIAB	
C1=C2[C@H]3CCCC[C@H]3O[C@@H](CN3CCCCC3)[C@@H]2CCC1	12658112	ZLGSKKXUVINAIN-MKXGPGLRSA-N	289.463	4.156	0	40	CIAB	
Cc1ccc(Oc2ccc(Br)cc2N)cc1	14631029	BFPHEKLZVLCZMG-UHFFFAOYSA-N	278.149	4.132	0	40	CIAB	
Cc1ccc(NC(=O)N[C@@H]2CCCc3ccccc32)cc1	15934211	ZBCCTBPLXRDHRU-QGZVFWFLSA-N	280.371	4.194	0	40	CIAB	
CCCCCc1ccc(C(=O)NC2CCCCC2)cc1	16638675	FSXIEYIVEUCIIA-UHFFFAOYSA-N	273.420	4.482	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1ccoc1C(F)(F)F	16739570	LTDBCNBYZFRJFA-UHFFFAOYSA-N	289.640	4.204	0	40	CIAB	
Cc1cc2c(=O)n(C3CCCCCC3)c(=S)[nH]c2s1	17023613	IERIYXBCHQJNQZ-UHFFFAOYSA-N	294.445	4.324	0	40	CIAB	
C[C@@H]1[C@@H](c2ccccc2)O[C@@H](c2ccc(Cl)cc2)N1C	17111101	ZUOVESJYKJYWRI-DQYPLSBCSA-N	287.790	4.430	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1	17515638	UQWMNDJGJRDDFG-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
Cc1cccc(Cn2c([C@@H]3CCCO3)nc3ccccc32)c1	21782668	FGIFNTXEZDOGTP-SFHVURJKSA-N	292.382	4.245	0	40	CIAB	
c1ccc(Oc2ccnc(Oc3ccccc3)n2)cc1	33495050	LLUGOATVEGVYDT-UHFFFAOYSA-N	264.284	4.061	0	40	CIAB	
C[C@H](NC(=O)CCc1ccc([C@H]2C[C@@H]2C)o1)c1ccccc1	40012145	QWTFOKINFNBNHL-ZQIUZPCESA-N	297.398	4.213	0	40	CIAB	
O=C(c1ccsc1)c1ccc(Cl)cc1Cl	40929987	YQPQMZNFHXITMY-UHFFFAOYSA-N	257.141	4.286	0	40	CIAB	
COc1ccccc1OCc1ccccc1Br	42205716	CXOGJVABNTZQKC-UHFFFAOYSA-N	293.160	4.037	0	40	CIAB	
O=Cc1ccc(OCc2ccc(Cl)c3cccnc23)cc1	58795273	SVXLYONWGDYVJK-UHFFFAOYSA-N	297.741	4.280	0	40	CIAB	
Fc1ccc([C@@H]2CCCN2Cc2ccccc2)cc1	72221832	JKWRIZVPHCHZGD-KRWDZBQOSA-N	255.336	4.163	0	40	CIAB	
O=C(CCCc1ccccc1)Nc1cccc2[nH]ccc12	72324736	FBYIFUAQRCFCEZ-UHFFFAOYSA-N	278.355	4.129	0	40	CIAB	biogenic
CC[C@@H](NCc1cccs1)c1cc(F)ccc1F	77454725	LPXBYGFWTIHTRD-CQSZACIVSA-N	267.344	4.267	0	40	CIAB	
Cc1cccc(CNCC(C)(C)N[C@@H](C)c2ccccc2)c1	78725194	HQKDRAXXNDMNRW-KRWDZBQOSA-N	296.458	4.214	0	40	CIAB	
CC(C)c1ccccc1NC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2	101036398	IAGZWWQGNVNWNS-UMVBOHGHSA-N	257.377	4.185	0	40	CIAB	
CCc1sc(N)c(C(=O)c2ccc(Cl)cc2)c1C	116354323	GJCQJMXVRFBVIV-UHFFFAOYSA-N	279.792	4.086	0	40	CIAB	
Cc1ccc(OCc2csc([C@@H]3CCCO3)n2)cc1F	193577821	SGQVPTOUGGVFRM-AWEZNQCLSA-N	293.363	4.021	0	40	CIAB	
CCCCn1c(C)c(CNC)c2cc(OCCC)ccc21	223759999	BYNZAKOVPKHGNM-UHFFFAOYSA-N	288.435	4.258	0	40	CIAB	
CCCCNCc1ccc(O[C@H](C)CC)c(OCC)c1	225157236	PTZCKKRCOLEDNQ-CQSZACIVSA-N	279.424	4.152	0	40	CIAB	
CCc1ccc(NC(=S)NC(C(C)C)C(C)C)cc1	225326463	YPAOGTGGLHKKRW-UHFFFAOYSA-N	278.465	4.216	0	40	CIAB	
O=C(Sc1ccc(Cl)cc1)c1ccnc(Cl)c1	166754	VKGCBGMMDIDBAL-UHFFFAOYSA-N	284.167	4.321	0	40	CIAB	
Cc1cc2n(n1)[C@@H](c1ccsc1)Nc1c(C)cccc1-2	818144	JKTUNMSFEHEJOD-INIZCTEOSA-N	281.384	4.201	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2cc(F)ccc2C)c1	3421149	QKILMSQUIRHHNW-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
Cc1cc(-c2nnc(-c3c(F)cccc3Cl)o2)c(C)o1	8314859	FEMGUDPFWQUZNR-UHFFFAOYSA-N	292.697	4.406	0	40	CIAB	
Cc1nc(-c2ccc(Oc3ccccc3C)cc2)no1	8571712	DWUKQLNHYCZGPT-UHFFFAOYSA-N	266.300	4.146	0	40	CIAB	
Nc1cc(Cl)ccc1OCCC1CCCCC1	14629318	KZCCHVLYYVDGBZ-UHFFFAOYSA-N	253.773	4.271	0	40	CIAB	
CCc1cccc(NC(=S)N(CC)c2ccccc2)c1	18918547	XCVMVIOUVUUGNF-UHFFFAOYSA-N	284.428	4.472	0	40	CIAB	
C[C@H]1CCCCN1c1ncc(C(F)(F)F)cc1Cl	42783530	RJBHEURAJMQMTP-QMMMGPOBSA-N	278.705	4.133	0	40	CIAB	
CCCOc1ccc(Cl)cc1CNC(=O)OC(C)(C)C	72209110	NGLZWFNBMZLNJH-UHFFFAOYSA-N	299.798	4.154	0	40	CIAB	
Cc1ncccc1[C@H]1CCCCN1Cc1ccccc1	72211315	LXCCIPDKAWASAR-GOSISDBHSA-N	266.388	4.117	0	40	CIAB	
CCCNc1ncccc1[C@H]1CCCCN1CC(C)C	72213157	FTMWAILMGPXYPS-MRXNPFEDSA-N	275.440	4.087	0	40	CIAB	
CCc1nn2c(C)c(Cl)c(C)nc2c1-c1cccs1	72346435	YOSWYPGVVRVNJV-UHFFFAOYSA-N	291.807	4.290	0	40	CIAB	
CCOCCCC(=O)N[C@@H](c1ccccc1C)C(C)(C)C	75106133	DBRYBWDARLISSP-KRWDZBQOSA-N	291.435	4.015	0	40	CIAB	
FC(F)(F)Oc1cc(C(F)(F)F)ccc1Cl	95215589	AIMSEDHNQKTBQO-UHFFFAOYSA-N	264.552	4.257	0	40	CIAB	
Cc1csc(CNc2cccc(-c3ncc(C)o3)c2)n1	96482873	FJZKIKKZPXSETH-UHFFFAOYSA-N	285.372	4.027	0	40	CIAB	
COc1ccc(C(=O)/C=C\Nc2cccc(Cl)c2)cc1	100662183	VJGAFRNSDPXSEX-KTKRTIGZSA-N	287.746	4.157	0	40	CIAB	
CC1=C/C(=C2/Nc3cc(F)ccc3N2C(C)C)C=CC1=N	104294723	WQYDNKOZJDKLIH-OPLLVCEASA-N	283.350	4.213	0	40	CIAB	
Cc1c(-c2ccccc2)[nH]c2c(Cl)cccc2c1=O	128807804	UTEAVCYDKPLZCM-UHFFFAOYSA-N	269.731	4.157	0	40	CIAB	
CC[C@H](F)CN(Cc1ccccc1)Cc1ccccc1	142435013	DAMDZMZNYZQZAD-SFHVURJKSA-N	271.379	4.437	0	40	CIAB	
CC[C@@H](NC(=O)Cc1ccc(C)c(C)c1)c1ccc(C)cc1	216413148	SCFZPSYLGBZADC-LJQANCHMSA-N	295.426	4.422	0	40	CIAB	
CC(C)(Cc1ccccc1)NC(=O)c1cc2ccccc2o1	223589553	BSUGYUJVTUHZHS-UHFFFAOYSA-N	293.366	4.184	0	40	CIAB	
CCCCNCc1cc(C)n(Cc2cccc(C)c2)c1C	223662866	OXDHIGJRZABORC-UHFFFAOYSA-N	284.447	4.351	0	40	CIAB	
CSc1cc(Nc2ccccc2)s[n+]1-c1ccccc1	255190362	WTYJXGNFZXXHOW-UHFFFAOYSA-O	299.444	4.490	0	40	CIAB	
C/C=C/C(=O)c1ccc(OCc2ccccc2)cc1C	381898829	GTDJIDKRHLISNF-XVNBXDOJSA-N	266.340	4.333	0	40	CIAB	
O=Cc1ccsc1Sc1ccc(Cl)cc1	161197	BUOYQFNEKJFCNT-UHFFFAOYSA-N	254.763	4.365	0	40	CIAB	
CC(C)(C)n1cc(-c2ccccc2)c(C(F)(F)F)n1	165301	BPBDALHSWAYTMH-UHFFFAOYSA-N	268.282	4.324	0	40	CIAB	
CSc1nc(NC2CCCCC2)c2sccc2n1	1398458	SBNWGRVWVLDHSX-UHFFFAOYSA-N	279.434	4.158	0	40	CIAB	
COc1ccc(-c2cc3cc(Cl)ccc3[nH]2)cc1	1518006	AZPFXZROPRQULL-UHFFFAOYSA-N	257.720	4.497	0	40	CIAB	
c1cc[n+](CCCCCCCCCC[n+]2ccccc2)cc1	1669613	UONDTBVSZIDJKA-UHFFFAOYSA-N	298.474	4.083	0	40	CIAB	in-vivo
C[C@H](N)[C@H](Cc1ccc(Cl)cc1)c1ccccc1	1748038	YFIZFZIGRLVARQ-LRDDRELGSA-N	259.780	4.014	0	40	CIAB	
O=C(c1cccc(Br)c1)C1CCCCC1	2514403	GRGMCJWVYXIIKB-UHFFFAOYSA-N	267.166	4.212	0	40	CIAB	
CCCCc1[nH]nc(-c2n[nH]c(CCCC)c2C)c1C	5479264	AOOWFAIYZAMILJ-UHFFFAOYSA-N	274.412	4.102	0	40	CIAB	
CC(C)=C1CC[C@@H](C)C1=NNc1ccc([N+](=O)[O-])cc1	8489407	WRMMBKVCVPLNEN-LLVKDONJSA-N	273.336	4.129	0	40	CIAB	
CC(C)c1ccc(C(=S)NC2CCCCC2)cc1	9188061	QZXYYXNSEDWUSM-UHFFFAOYSA-N	261.434	4.408	0	40	CIAB	
CCOC(=O)Nc1nc(-c2ccc(C)c(C)c2)c(C)s1	20167888	FQZGFSRQZSABCA-UHFFFAOYSA-N	290.388	4.304	0	40	CIAB	
Cc1cccc(COc2c(C)cc(C=O)cc2C)c1	20362781	NLEDJTHLAZRZJT-UHFFFAOYSA-N	254.329	4.003	0	40	CIAB	in-vitro
Cc1cc(Oc2ccc(Br)cc2)ccc1N	35278350	MDIZUOXPXPRYJS-UHFFFAOYSA-N	278.149	4.132	0	40	CIAB	
Nc1c(Oc2ccc(Cl)cc2)ccc2ncccc12	37378386	OZGGZYLWBXHHEV-UHFFFAOYSA-N	270.719	4.263	0	40	CIAB	
C[C@@H](NC(=O)C[C@@H]1C=CCC1)c1cccc(C(F)(F)F)c1	39978508	LUKZKUNVBJKIBE-VXGBXAGGSA-N	297.320	4.239	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)N(C)Cc1ccsc1	40096447	VYEFGDCCLDPJPO-UHFFFAOYSA-N	294.807	4.374	0	40	CIAB	
Cc1ccc([S@@](=O)O[C@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1	42862481	NQICGNSARVCSGJ-JWWIWJDOSA-N	294.460	4.495	0	40	CIAB	
CC[C@@H](Oc1cccc(Br)n1)c1ccccc1	43220451	ZTQBEAQYPXOBOB-GFCCVEGCSA-N	292.176	4.374	0	40	CIAB	
O=C(OCc1ccccc1)N1CCC[C@@H]1c1cccs1	72221643	CTVUFORXJAWEKF-CQSZACIVSA-N	287.384	4.222	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2ccc(C)c(C)c2)c(C)c1	78458846	IXLRVHVKYSZWSI-MRXNPFEDSA-N	281.399	4.411	0	40	CIAB	
CC(C)n1ccc2c(NC(=O)c3ccco3)cccc21	95477649	AJVDPKDALLJLEO-UHFFFAOYSA-N	268.316	4.068	0	40	CIAB	
CCCc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1	95730881	RBXIZMMZTLSSRP-UHFFFAOYSA-N	266.209	4.019	0	40	CIAB	
O=C1Nc2cc(Cl)ccc2/C1=C/C=C/c1ccccc1	96662879	QBJSOTUGTVNQCF-GVEAZFNLSA-N	281.742	4.389	0	40	CIAB	
CC(C)(C)c1ccccc1OCCCCCn1ccnc1	100400387	DXTBDOXWSNJKQQ-UHFFFAOYSA-N	286.419	4.430	0	40	CIAB	
C[Si](C)(C)c1cnc2cc(Cl)ccc2c1Cl	219794842	DOTAWMCDAZTOIP-UHFFFAOYSA-N	270.235	4.087	0	40	CIAB	
CCCCNCc1cccn1-c1ccccc1Cl	223684321	UBNPJMROZWINAU-UHFFFAOYSA-N	262.784	4.020	0	40	CIAB	
CCOc1ccc2c(c1)c(C(C)=O)c(C)n2CC(C)C	223772171	FKYCPTSDAJILIU-UHFFFAOYSA-N	273.376	4.207	0	40	CIAB	
CCc1cc(C(=O)Cc2ccccc2)ccc1Cl	575359237	WWCXDKNNZZUOHE-UHFFFAOYSA-N	258.748	4.328	0	40	CIAB	
OCc1cc(-c2cccs2)nc2c(Cl)cccc12	685937719	XWILCAJRLOTNOY-UHFFFAOYSA-N	275.760	4.109	0	40	CIAB	
Clc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1ccco1)N2	2518432	YQMGMFNVMXLSPT-VCTAVGKDSA-N	275.735	4.177	0	40	CIAB	
Nc1ccccc1Sc1nc2ccccc2s1	12375624	DSRURMAFDMKRRS-UHFFFAOYSA-N	258.371	4.030	0	40	CIAB	
Cc1cccc2cc(CNc3ccccc3Cl)c(=O)[nH]c12	12492366	DBMABPNWFYLKGL-UHFFFAOYSA-N	298.773	4.102	0	40	CIAB	
O=C(Nc1ccccc1-c1cccs1)C1CCC1	12888086	AOILVFBMMIVFED-UHFFFAOYSA-N	257.358	4.154	0	40	CIAB	
Cc1ccc(C)c2sc(NC(=O)/C=C/c3ccco3)nc12	14258005	MZMXCAFXTLMZPR-BQYQJAHWSA-N	298.367	4.158	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1	14396894	HIHVYNBFBUFUGJ-KBPBESRZSA-N	291.435	4.056	0	40	CIAB	
C/C=C/C=C/C(=O)Nc1ccc(Cl)cc1Cl	15432223	RZINGODVAZHARP-MQQKCMAXSA-N	256.132	4.064	0	40	CIAB	
O=C(O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1	20611945	PHHVNHNTANYHBZ-UHFFFAOYSA-N	288.306	4.081	0	40	CIAB	biogenic
COc1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1F	35423887	AYLNXPXXZNZGCI-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCCCCC1	39975835	WUHGMTCRTSYJDQ-UHFFFAOYSA-N	287.334	4.102	0	40	CIAB	
OCc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1	41127060	PZAPFHPREROFCA-UHFFFAOYSA-N	294.137	4.294	0	40	CIAB	
Cc1ccc(CCC(=O)c2cccc(C)c2C)cc1	43212039	DAXJNSGGBFVNPC-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)N[C@@H](C)c1ccco1	48332973	LDNRBIYZLYOBCR-JTQLQIEISA-N	278.739	4.124	0	40	CIAB	
CCc1ccc2nc(-c3ccc(C)c(N)c3)sc2c1	62719989	XQGLKSQTQSPOTA-UHFFFAOYSA-N	268.385	4.416	0	40	CIAB	
Nc1nc(-c2ccc(Cl)cc2)cc(-c2cccc(F)c2)n1	71978261	GSVGAKQVHQPHJD-UHFFFAOYSA-N	299.736	4.185	0	40	CIAB	
CC(C)c1ccc(CCNC(=O)OC(C)(C)C)c(F)c1	72233604	DNFBYQMBYFGFLZ-UHFFFAOYSA-N	281.371	4.016	0	40	CIAB	
Cc1cccc(-c2nc3ccccc3nc2Cl)c1	75109551	LXXBZGNEIFMJBF-UHFFFAOYSA-N	254.720	4.259	0	40	CIAB	
Cc1cc(C)c(C(=O)c2ccc(C)c(F)c2)cc1C	86494018	NWLIEDCIBBHOCF-UHFFFAOYSA-N	256.320	4.290	0	40	CIAB	
Cc1noc(C)c1[C@@H](C)NCc1cc2ccccc2s1	95412243	ICBSRZAYAKNCHD-SNVBAGLBSA-N	286.400	4.357	0	40	CIAB	
CCC(CC)CN1CCC[C@H]1c1nc2ccccc2n1C	95982797	HCBXLSIWYCRHEF-KRWDZBQOSA-N	285.435	4.146	0	40	CIAB	
CCC[C@@]1(CCNCc2ccco2)CCOC(C)(C)C1	96115621	VEVHUQZLTLIIMT-QGZVFWFLSA-N	279.424	4.135	0	40	CIAB	biogenic
Cc1ccc([C@@H](C)NCc2csc(-c3ccoc3)n2)o1	97374083	VWLVRNSOOHOIGV-LLVKDONJSA-N	288.372	4.155	0	40	CIAB	
O=C(O)[C@](F)(c1ccc(-c2ccccc2)cc1)C(F)(F)F	98174822	FHIIMGGYGULYQP-CQSZACIVSA-N	298.235	4.165	0	40	CIAB	
CC[C@@H](NC(=O)Nc1ccccc1OC)c1ccccc1C	225770236	IRXDQAXUVCBYKP-OAHLLOKOSA-N	298.386	4.276	0	40	CIAB	
O=C(O)c1ccccc1-c1cccc([C@@H]2CCCCCN2)c1	257342208	ZNNYRJJDAQMUFR-SFHVURJKSA-N	295.382	4.257	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1ccc(F)c(OC)c1	575357606	OHZJGGVUIFUYLF-LLVKDONJSA-N	252.329	4.233	0	40	CIAB	
Cc1cc(Cl)ccc1OCc1cc(C=O)sc1C	135442	KBPWOBUVQNHPCG-UHFFFAOYSA-N	280.776	4.410	0	40	CIAB	
O=C(Oc1cccnc1Cl)c1cc2ccccc2s1	153095	MJUROXWMOSFAGX-UHFFFAOYSA-N	289.743	4.169	0	40	CIAB	
C[C@@H](Cc1ccccc1Sc1ccc(O)cc1)N(C)C	347803	XIALVPWRLIIBKE-ZDUSSCGKSA-N	287.428	4.036	0	40	CIAB	
COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12	372397	HWIZZLLZZJKJLH-UHFFFAOYSA-N	297.741	4.342	0	40	CIAB	
CCn1c(SCc2ccc(F)cc2)nc2ccccc21	417174	QRUQBBNSOJWKAG-UHFFFAOYSA-N	286.375	4.488	0	40	CIAB	
Cc1nc(SCc2ccccc2Cl)nc2c1CCC2	582016	ZLZUOQOJWJRDEF-UHFFFAOYSA-N	290.819	4.219	0	40	CIAB	
CC(C)N(C(C)C)[C@H]1C=C[C@H](N(C(C)C)C(C)C)CC1	2022261	QRFNQIWIYMBKEN-ROUUACIJSA-N	280.500	4.311	0	40	CIAB	
Cc1cc(C(C)(C)C)cc(C)c1COC(=O)c1cccnc1	3244529	BIPPZFXUBVLTLW-UHFFFAOYSA-N	297.398	4.353	0	40	CIAB	
Cc1ccccc1CSCC(=O)N[C@@H](C)c1ccccc1	3380458	LJYIFCWPVYZVPZ-HNNXBMFYSA-N	299.439	4.106	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3ccccc3n2)cc1C	3429677	WDUZANVRKZPACI-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
Fc1ccc(-c2ccc(CNCc3ccccc3)o2)cc1	7524355	OKIAFLBYBKHZSA-UHFFFAOYSA-N	281.330	4.376	0	40	CIAB	
CCCCC/C(=C\c1ccccc1)[C@H]1OC[C@H](C)O1	8613407	ZPFONCVCIDIULW-GBPLSBDBSA-N	260.377	4.412	0	40	CIAB	
CCCc1c/c(=N\O)oc2cc(C)c3c(C)c(C)oc3c12	8990582	AEILVZSYLDZHOI-NBVRZTHBSA-N	285.343	4.347	0	40	CIAB	
Cc1cc2occ(CC(=O)N[C@@H]3CCCC[C@@H]3C)c2cc1C	12609862	GLJSHZMIKGQQOX-YVEFUNNKSA-N	299.414	4.287	0	40	CIAB	
Cc1ccccc1NC(=S)Nc1ccc(Cl)cc1	13786438	MHCFPPIPHUALLQ-UHFFFAOYSA-N	276.792	4.457	0	40	CIAB	
Cc1cccc([C@H]2CCCN2C(=O)c2cc(C(C)C)on2)c1	21790912	YFNCLOHAGVKZIM-MRXNPFEDSA-N	298.386	4.084	0	40	CIAB	
CCc1ccccc1NC(=O)CCn1ccc2ccccc21	23623965	GIERCCDNNUTBDH-UHFFFAOYSA-N	292.382	4.233	0	40	CIAB	
CCCCCC[C@H](C)NCc1cc(OC)ccc1OC	34991413	FFTNYIKWUHODMB-AWEZNQCLSA-N	279.424	4.152	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)c2ccc(F)cc2F)cc1	36940687	UYVJQDDDXLUBGY-UHFFFAOYSA-N	274.310	4.493	0	40	CIAB	
Cc1cc(Nc2ccccc2F)nc2ccccc12	40400814	WXXSJZIEDBTSLR-UHFFFAOYSA-N	252.292	4.426	0	40	CIAB	
Cc1cc([C@H]2CCCN2Cc2ccc(C(C)C)cc2)on1	47273587	NMKRWOYJAJLBNS-QGZVFWFLSA-N	284.403	4.444	0	40	CIAB	
Cc1ccc(F)cc1C(=O)c1ccc(F)c(Cl)c1	62791734	AFASQFFVXAZASJ-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CCN(CC)C(=O)c1ccc(CSc2ccccc2)cc1	66325333	PHPRSUIPJFAHGU-UHFFFAOYSA-N	299.439	4.461	0	40	CIAB	
C1=C[C@H]2C/C(=C3/C[C@@H]4C=C[C@H]5C=C[C@H]3[C@H]54)[C@H]3C=C[C@H]1[C@H]23	71785678	LQKCGFPLLBMTRU-LJDJMIFKSA-N	260.380	4.299	0	40	CIAB	
CCC(=O)c1ccc(N2CCCc3ccccc32)nc1C	72224956	TXODBMAVKLTWNS-UHFFFAOYSA-N	280.371	4.067	0	40	CIAB	
FC(F)(F)c1cnc(-c2nc3ccccc3[nH]2)c(Cl)c1	76818140	VUOIENCKNVPLDS-UHFFFAOYSA-N	297.667	4.297	0	40	CIAB	
CCCCN(CC)c1cccc(Br)c1	95915508	OKHKGIYLAQXZLB-UHFFFAOYSA-N	256.187	4.076	0	40	CIAB	
O=[S@](/C=C\C=C\c1ccccc1)c1ccccc1	136944075	CXUHCOXHJOMDIX-FEQLQVFGSA-N	254.354	4.021	0	40	CIAB	
CCCCN1c2cc(OC)c(C=O)cc2[C@@H](C)CC1(C)C	223182732	WLNQUIQNLHFEEU-ZDUSSCGKSA-N	289.419	4.400	0	40	CIAB	
c1ccc(-c2ccc(-c3cn4c(n3)SCC4)cc2)cc1	500320	FWZUCPSMECJOAK-UHFFFAOYSA-N	278.380	4.323	0	40	CIAB	
CC[C@H](C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F	1006475	PVCCBOHBSNUOBJ-ZETCQYMHSA-N	279.689	4.343	0	40	CIAB	
c1ccc(-c2nc3n(n2)CC[C@@H](c2ccccc2)S3)cc1	1611100	XALDWPPRBZONAP-HNNXBMFYSA-N	293.395	4.182	0	40	CIAB	
O=C(SCSC(=O)c1ccccc1)c1ccccc1	1681972	KJRKDEBBCVUPAK-UHFFFAOYSA-N	288.393	4.091	0	40	CIAB	
O=C(CCc1cccc(Cl)c1)c1cc(F)cc(F)c1	2517258	WXSUJFXGDUONEM-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
COc1ccccc1-c1cc(-c2ccccc2OC)on1	2733297	IMJPGRDKBJFVSI-UHFFFAOYSA-N	281.311	4.026	0	40	CIAB	
Cc1ccsc1C(=O)Nc1ccc(F)c(Cl)c1	3284096	RIJYSZMEOAHZKD-UHFFFAOYSA-N	269.728	4.101	0	40	CIAB	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)OCCC[C@H]12	6824719	ZOIFNRFEMHTFOL-VIGLNSERSA-N	290.447	4.367	0	40	CIAB	
CCc1ccc(NC(=S)NCCC2=CCCCC2)cc1	6941283	AGKMKQIJUBHKFU-UHFFFAOYSA-N	288.460	4.426	0	40	CIAB	
Cc1ccccc1NC(=O)CSCc1ccc(F)cc1	7146560	QIAUGKQQRVLORY-UHFFFAOYSA-N	289.375	4.006	0	40	CIAB	
CCOc1cccc(CNC(C)(C)CC(C)(C)C)c1	7521058	JWXXLPQWSVTHOT-UHFFFAOYSA-N	263.425	4.390	0	40	CIAB	
CCCCCC(=O)Nc1ccc(-c2nccs2)cc1	9054505	IPMOLIOINXGVHK-UHFFFAOYSA-N	274.389	4.329	0	40	CIAB	
CC(=O)c1c(C)[nH]c(C(=O)c2oc3ccccc3c2C)c1C	12847405	NQMNZKDBAZUKOY-UHFFFAOYSA-N	295.338	4.120	0	40	CIAB	
COc1ccc2cc(Cc3ccccc3)c(=S)[nH]c2c1	13534229	BACPIKJTIGSCAM-UHFFFAOYSA-N	281.380	4.497	0	40	CIAB	
CC(C)c1nc(=S)c2c3c(sc2[nH]1)CCCC3	13534290	DVUZDGZKQOESKY-UHFFFAOYSA-N	264.419	4.356	0	40	CIAB	
Fc1ccccc1CCNCc1ccc(Cl)c(Cl)c1	16449537	SYSHFOFLLPZZOD-UHFFFAOYSA-N	298.188	4.465	0	40	CIAB	
Cc1cccc(NC(=O)N[C@H](C)c2ccc(C)cc2C)c1	17008843	MTJAZLOKMVCSIB-OAHLLOKOSA-N	282.387	4.495	0	40	CIAB	
Cc1ccc(-c2cc(C(=O)Oc3ccccc3C)no2)cc1	20896633	KKRYMSNFCIWZQT-UHFFFAOYSA-N	293.322	4.178	0	40	CIAB	
O=C(O)[C@@H](Sc1ccc(F)c(Cl)c1)c1ccccc1	37375400	VVDGDPJBOSNPSR-ZDUSSCGKSA-N	296.750	4.397	0	40	CIAB	in-vitro
Cc1ccc(NC(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1C	48355741	RHQDSCCDBTYSDQ-HZPDHXFCSA-N	286.419	4.347	0	40	CIAB	
CCOc1c(F)cc(Br)cc1C(F)(F)F	90413821	QZFHGLHMXRIFAX-UHFFFAOYSA-N	287.050	4.006	0	40	CIAB	
C[C@H]1CCc2ccccc2[C@H]1NCc1ccccc1	95447466	ZZUGFYPGUXESIW-KSSFIOAISA-N	251.373	4.100	0	40	CIAB	
C1=C[C@@H]2C(C3=C[C@@H]4C=C[C@H]5C=C[C@H]3[C@H]54)=C[C@@H]3C=C[C@@H]1[C@@H]23	104285756	VWAWVLPZRWQIJZ-DNZDFQFISA-N	258.364	4.075	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)c1cccc(F)c1	354197	ZLBQRTAEBGLQDW-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Clc1ccc(Sc2cnc3ccccc3n2)cc1	1393373	XGGNPFHFOYOEOV-UHFFFAOYSA-N	272.760	4.434	0	40	CIAB	
Cc1cc2c(cc1C)N1Cc3c(ccc(C)c3C)N(C2)C1	1617708	JIMLISIPMVNEHW-UHFFFAOYSA-N	278.399	4.218	0	40	CIAB	
Fc1ccccc1-c1nc(Cl)c2ccccc2n1	2505872	RHJMTCRHSSQQIU-UHFFFAOYSA-N	258.683	4.089	0	40	CIAB	
C[C@@H]1CCCCN1C(=O)CSc1ccc2ccccc2c1	3236200	IVYVNOPAAYTCKV-CQSZACIVSA-N	299.439	4.333	0	40	CIAB	
CCc1cccc(C)c1NC(=O)/C=C/c1cccc(OC)c1	3548656	FAKUECSCDONRHE-VAWYXSNFSA-N	295.382	4.218	0	40	CIAB	
COC(=O)c1oc(-c2ccc(Cl)cc2Cl)cc1C	4537858	HGJWANZKYCBGKR-UHFFFAOYSA-N	285.126	4.348	0	40	CIAB	
Cn1c(C(=O)Nc2cccc(Cl)c2)cc2sccc21	4971127	GSGXMHUGQNEGCX-UHFFFAOYSA-N	290.775	4.146	0	40	CIAB	
Cc1cc(Cl)n2nc(C)c(-c3ccccc3Cl)c2n1	5306726	VWRBNIHABKVLFW-UHFFFAOYSA-N	292.169	4.320	0	40	CIAB	
NC(=O)[C@H](CCc1cccc2ccccc12)c1ccccc1	6575575	ZWMHQBQVNPEJSO-LJQANCHMSA-N	289.378	4.042	0	40	CIAB	
CCOc1cc(CNC2CCCC2)cc(Cl)c1OCC	8253871	DYWXTSSDQFNTON-UHFFFAOYSA-N	297.826	4.170	0	40	CIAB	
CCc1ccc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2)cc1	8497964	AIUHZVJZXZTCGK-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
Cc1nc2c(C)cccc2c(O)c1CN(C)C1CCCCC1	9911075	TXRNPRVDXPLUHR-UHFFFAOYSA-N	298.430	4.322	0	40	CIAB	
Fc1ccc(CN2CCC[C@@H]2c2cc3cccnc3[nH]2)cc1	12236388	AOUQXIYVDUCXRX-QGZVFWFLSA-N	295.361	4.039	0	40	CIAB	
CC1=C[C@H](C)[C@H]2CO[C@H](c3ccc(N(C)C)cc3)[C@@H]1[C@H]2C	16030384	YCEDBHNMTCHTON-UKPUIBMWSA-N	285.431	4.288	0	40	CIAB	biogenic
Cc1ccccc1CSc1nnc(C2CC2)n1C(C)C	17022020	OXSUYZGGOINHPB-UHFFFAOYSA-N	287.432	4.337	0	40	CIAB	
O=C(C[C@@H]1C=CCC1)Nc1nc2ccc(Cl)cc2s1	19681505	KWJJEFGHTZLSLJ-SECBINFHSA-N	292.791	4.245	0	40	CIAB	
COc1cc(-c2nc3ccc(C)cc3[nH]2)ccc1OC(C)C	19794062	MGQGAEUNSLTGGD-UHFFFAOYSA-N	296.370	4.334	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2cccc(Cl)c2)cc1	20459360	RVAYSRXEHMMMAG-LBPRGKRZSA-N	273.763	4.139	0	40	CIAB	
CCOc1ccc(CNc2ccccc2CC)cc1	21801242	DMMHNTGTEPCMLX-UHFFFAOYSA-N	255.361	4.260	0	40	CIAB	
CC(C)c1nc(Nc2cccc(O)c2)c2ccccc2n1	32545373	FUSJSBGCYGZZKN-UHFFFAOYSA-N	279.343	4.202	0	40	CIAB	
COc1cccc(-c2nc3c(C)cccc3s2)c1	45946820	VYMFQSSAPFWHNN-UHFFFAOYSA-N	255.342	4.280	0	40	CIAB	
C[C@H]1CC(C)(C)O[C@@H](c2ccc(Br)cc2)O1	62720637	SEXWVOHXTNRVCG-CABZTGNLSA-N	285.181	4.052	0	40	CIAB	
Cc1ccc(-c2cc(-c3cccc(F)c3)nc(N)n2)c(C)c1	71977997	RAVXXGWBJYGIHZ-UHFFFAOYSA-N	293.345	4.149	0	40	CIAB	
CCCN1CCC[C@H]1c1cccnc1N(C)c1ccccc1	72214260	NJRQKMAEYHGHND-SFHVURJKSA-N	295.430	4.396	0	40	CIAB	
O=C(O)[C@@H](Cc1ccc2ccccc2c1)c1ccccc1	89064364	JLLIWQLPMBUYJR-SFHVURJKSA-N	276.335	4.251	0	40	CIAB	
CCc1nc2ccc(Br)cc2c(Cl)c1C#N	95629517	OXBKZHIOTJYCTE-UHFFFAOYSA-N	295.567	4.085	0	40	CIAB	
Cc1cc(C)c(C(=O)c2c(F)cc(F)cc2F)cc1C	95917389	IKRDOWAFTGQUFF-UHFFFAOYSA-N	278.273	4.260	0	40	CIAB	
CCc1ccc([C@H](C)N[C@H](C)c2csc(C)n2)o1	95967831	AJRBWPQGFMQXTA-ZJUUUORDSA-N	264.394	4.019	0	40	CIAB	
FC(F)(F)C(SCc1ccccc1)C(F)(F)F	98210509	XGJQIPCZOPPSFE-UHFFFAOYSA-N	274.229	4.413	0	40	CIAB	
O=C(Nc1ccccc1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2	102855805	IGJKJJONCSSDIV-QJRTVWDNSA-N	289.806	4.203	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C2	103688557	ACTRLDZRLKIJEH-UUHDOLMISA-N	284.399	4.458	0	40	CIAB	
CCC[C@H](C(=O)OC)N1c2ccccc2C(C)=CC1(C)C	223217585	PNNQQWJEIPJQKJ-MRXNPFEDSA-N	287.403	4.030	0	40	CIAB	
C[C@@H]1CC[C@H]2[C@@H](O1)c1ccccc1OC21CCCC1	255186922	ABZFKRWMVALHJN-INWMFGNUSA-N	258.361	4.248	0	40	CIAB	
CC[C@@H](C(=O)OC)N1c2c(C)cccc2[C@H](C)CC1(C)C	260613189	DLXXBDYPAFBPEM-HIFRSBDPSA-N	289.419	4.039	0	40	CIAB	
Cc1ccc2c(c1)N([C@H](C(=O)O)C(C)C)C(C)(C)C[C@H]2C	260616267	HOONCGLBZDFLCC-CJNGLKHVSA-N	289.419	4.196	0	40	CIAB	
O=C(c1c(Cl)cccc1Cl)N1CCCCCC1	279229	IRDDDZSVZDWIIT-UHFFFAOYSA-N	272.175	4.010	0	40	CIAB	
C[C@H](Cc1ccccc1Sc1ccccc1O)N(C)C	347798	IYZPSKNKXWSFJB-CYBMUJFWSA-N	287.428	4.036	0	40	CIAB	
Cc1ccc(NC(=O)C2[C@@H]3CCCCCC[C@@H]23)cc1C	1434586	SIJLQUGRIRZEEC-HZPDHXFCSA-N	271.404	4.458	0	40	CIAB	
Cc1ccccc1NC(=O)COc1cccc2ccccc12	1473213	IZEUMAXPDNXABF-UHFFFAOYSA-N	291.350	4.166	0	40	CIAB	
CC[C@H](C)C(=O)Nc1ccccc1-c1ccccc1	1558606	ROEPDDRBVKSWEN-ZDUSSCGKSA-N	253.345	4.338	0	40	CIAB	
CCC[C@H]1c2ccc(O)cc2C[C@@H]1c1ccc(O)cc1	1666291	YSUQTUUTWJGDMW-ZWKOTPCHSA-N	268.356	4.321	0	40	CIAB	
Cc1ccccc1CCC(=O)c1cccc(Cl)c1	2516375	OOIMKZCIDSQENR-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
CCCCCc1ccc(C(=O)CCCCC(=O)O)cc1	2579960	HBAIQFFSJOUPKE-UHFFFAOYSA-N	276.376	4.247	0	40	CIAB	
CCCCC[C@@H]1CCCCN1C(=O)OCC(C)C	4901254	BJALPTCXIQECHO-CQSZACIVSA-N	255.402	4.214	0	40	CIAB	
Cc1cccc(NC(=O)c2cc(Cl)ccc2F)c1	7756261	RRFZJLHWMBRQLR-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CC(C)c1ccc(C(=O)N[C@@H]2CCc3ccccc32)cc1	10960245	MNULNPMJSJDDLX-GOSISDBHSA-N	279.383	4.227	0	40	CIAB	
CCC[C@@H](NC(=O)c1ccc(C)cc1)c1ccccc1	12758303	ZNTJBHKVNDQCGO-QGZVFWFLSA-N	267.372	4.266	0	40	CIAB	
CC(C)c1ccccc1O[C@@H](C)C(=O)NC1CCCCC1	20450173	XFRPOOQTGPMKEA-AWEZNQCLSA-N	289.419	4.026	0	40	CIAB	
Cc1ccc(NC(=S)NCc2ccccc2C)c(C)c1	23105714	IWZPMTPJKYKNHH-UHFFFAOYSA-N	284.428	4.098	0	40	CIAB	
S=C(Nc1ccc(S)cc1)Nc1ccc(Cl)cc1	35586128	XDDFWHMJUQAVPI-UHFFFAOYSA-N	294.832	4.438	0	40	CIAB	
CSc1ccc2nc(NCc3cccnc3)sc2c1	36657574	ZJKYPMFDEJRQGN-UHFFFAOYSA-N	287.413	4.025	0	40	CIAB	
O=C(Nc1ccc(F)cc1)c1[nH]c2ccccc2c1Cl	40142998	SUSJYCKBLDKAGD-UHFFFAOYSA-N	288.709	4.213	0	40	CIAB	
Cc1nn(Cc2ccccc2)c(C)c1CN[C@H](C)CC(C)C	69509295	GKZYIGVECVWTNV-OAHLLOKOSA-N	299.462	4.072	0	40	CIAB	
Cc1ccc(-c2cc(-c3ccccc3C)nc(N)n2)cc1	71977857	UHQHMFVFCFNVHL-UHFFFAOYSA-N	275.355	4.010	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1CCC[C@@H](C(F)(F)F)C1	73318375	GUCYLBIELYGHCA-YVECIDJPSA-N	291.357	4.145	0	40	CIAB	
COc1ccccc1-c1cc(Cl)nc(-c2ccccc2)n1	78401164	GEPTVTJXNJGWBL-UHFFFAOYSA-N	296.757	4.473	0	40	CIAB	
Fc1cc(Br)cc(OCc2ccccc2)c1F	88260202	WCFYSBZEQRGHMY-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	in-vitro
C[C@H](N[C@H](C)c1noc(-c2ccccc2)n1)c1cccs1	95969361	TVOXLLARNSOGDM-NWDGAFQWSA-N	299.399	4.210	0	40	CIAB	
C[C@]12CC3CC(C(=O)Nc4ccncc4)(C1)C[C@](C)(C3)C2	100799702	JURAZVLNNWTZIG-KJFXSAIASA-N	284.403	4.017	0	40	CIAB	
Cc1cc(C)c([C@H](C)NC(=O)Cc2cccs2)cc1C	223502200	WINFSTGDCFUSGN-AWEZNQCLSA-N	287.428	4.093	0	40	CIAB	
CC(C)COc1c(Br)ccc2cccnc12	225390437	IZUDQKHCNQVUBD-UHFFFAOYSA-N	280.165	4.032	0	40	CIAB	
Cc1ccnc(N(C(=O)OC(C)(C)C)C2CCCCC2)c1	228966637	DCLDXGIMHFBBEC-UHFFFAOYSA-N	290.407	4.464	0	40	CIAB	
O=C(NCc1ccco1)Nc1cccc(-c2ccccc2)c1	1677702	OJZLVCSSTHGBHF-UHFFFAOYSA-N	292.338	4.268	0	40	CIAB	
COc1ccccc1CCC(=O)c1ccc(Cl)cc1	2516458	CFGAGHQVJGQOLR-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
CCCCOc1ccccc1-c1nc2ccccc2[nH]1	5397895	INFWJAPHIROVNG-UHFFFAOYSA-N	266.344	4.409	0	40	CIAB	
Cc1cccc(NC(=O)[C@@H](C)Oc2ccccc2Cl)c1	5861937	NWPYNBBGHKTYOA-GFCCVEGCSA-N	289.762	4.054	0	40	CIAB	
C[C@@H](NC(=O)c1csc2c1CCCC2)c1ccccc1	6805790	USGOCPVSBQLIND-GFCCVEGCSA-N	285.412	4.118	0	40	CIAB	
Oc1ccc(-c2nc(-c3ccccc3F)cs2)cc1	8297560	NXTJEPQJVZSWIV-UHFFFAOYSA-N	271.316	4.322	0	40	CIAB	
Cc1cccc2c(=O)c(-c3ccc(Cl)cc3)c(N)oc12	11692161	GUUFCGUMCDFELP-UHFFFAOYSA-N	285.730	4.004	0	40	CIAB	
COc1cccc(-c2noc(-c3cccc(OC)c3)c2C)c1	13640864	BQNXSJYSTGCDHY-UHFFFAOYSA-N	295.338	4.334	0	40	CIAB	
Cc1ccc(N(C)c2cnc(-c3ccccc3)o2)cc1	28294857	UPODFUWPQVFQPL-UHFFFAOYSA-N	264.328	4.418	0	40	CIAB	
C[C@H](NC(=O)Nc1cccc2cnccc12)c1cccs1	40023904	ZLKLFMMWCJLGRE-NSHDSACASA-N	297.383	4.179	0	40	CIAB	
Nc1ccc(Nc2c(F)cccc2F)c(Br)c1	43596790	FQRBUODJBPHNLN-UHFFFAOYSA-N	299.118	4.053	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1Cl)C(F)(F)F	57565925	MBJQAZLSJHOYDA-UHFFFAOYSA-N	271.065	4.057	0	40	CIAB	
CSc1cccc(NCc2ccn(-c3ccccc3)n2)c1	61640861	ZTRIFKPQKMESJB-UHFFFAOYSA-N	295.411	4.206	0	40	CIAB	
COc1c(Cl)cc(C(C)C)cc1C(=O)N1CCCCC1	72206563	ZDZQSGXPSIYWDD-UHFFFAOYSA-N	295.810	4.098	0	40	CIAB	
CC[C@H](O)c1cnc(SCc2ccccc2)c(C)c1	72222411	RIWPYKVEQGYKOF-HNNXBMFYSA-N	273.401	4.126	0	40	CIAB	
CCCCCCc1ccc(I)cc1	72283205	QCTCAMDTUGSMJX-UHFFFAOYSA-N	288.172	4.414	0	40	CIAB	
Cc1n[nH]c(C)c1[C@@H]1CCCN1CCCC1CCCC1	95446835	HWVSSCKRZVMWOQ-INIZCTEOSA-N	275.440	4.134	0	40	CIAB	
COc1cc(C(=O)c2ccc(Cl)c(C)c2)ccc1F	95916520	HFGUDYLJTRTZNB-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
Cc1ccc(NC(=O)NCCc2ccc(Cl)cc2)cc1	137519	OANVZFLZZYKJIZ-UHFFFAOYSA-N	288.778	4.013	0	40	CIAB	
COc1ccc2c(-c3cc4ccccc4o3)cc(=O)oc2c1	489327	HVJZIPHIHDWKTE-UHFFFAOYSA-N	292.290	4.215	0	40	CIAB	biogenic
CCCC(=O)Nc1ccc2oc(-c3cccc(F)c3)nc2c1	556097	COZHAJDIIQHNFY-UHFFFAOYSA-N	298.317	4.373	0	40	CIAB	
CN1c2ccccc2SC12Sc1ccccc1N2C	2051105	MHVLAFYTYNNIPC-UHFFFAOYSA-N	286.425	4.082	0	40	CIAB	
O=C(O)CCCCCCCCCC[C@@H]1CCCO1	2077922	RVSXGGFKOMJZPE-CQSZACIVSA-N	256.386	4.151	0	40	CIAB	biogenic
Cc1ccccc1C(=O)CCc1cccc(C)c1C	2517420	NLIXIFUITFFOFC-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Nc1cc(-c2ccc3c(c2)CCCC3)nn1-c1ccccc1	3434785	ACFDSTIGSDIANU-UHFFFAOYSA-N	289.382	4.000	0	40	CIAB	
Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(C)c(C)c2)c1	3524084	IYDHCWWJZHEBMX-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
S=C(NCc1cccc2ccccc12)Nc1ccccc1	5593335	WMSDTWHIQCFQJQ-UHFFFAOYSA-N	292.407	4.326	0	40	CIAB	
C[C@@H](NC(=S)Nc1ccccc1F)c1ccc(F)cc1	7676281	DUMQQFFJJOSFKA-SNVBAGLBSA-N	292.354	4.012	0	40	CIAB	
CC1=C(C)[C@H](c2cn(C)c3ccccc23)N(C(C)(C)C)C1=O	9483524	XOYLFBGATSUASB-QGZVFWFLSA-N	296.414	4.197	0	40	CIAB	
Cc1ccc(-c2ccc(CCC(=O)NC3CCCC3)o2)cc1	11690066	LDKIOWLGPJSARP-UHFFFAOYSA-N	297.398	4.246	0	40	CIAB	
COc1ccc(-c2nnc(-c3ccccc3Cl)o2)cc1	12137856	OWORUWVQLYVRFB-UHFFFAOYSA-N	286.718	4.066	0	40	CIAB	
Cc1ccc(CNc2nnc(-c3ccccc3)s2)cc1	12739698	UTDUJAVDDVNNQG-UHFFFAOYSA-N	281.384	4.126	0	40	CIAB	
C[C@H]1Cc2ccccc2N1C(=O)/C=C/c1ccc(Cl)cc1	13596382	GLMYFZCREURSMH-YKWSONSWSA-N	297.785	4.331	0	40	CIAB	
CC(C)CNC(=S)Nc1ccccc1Cc1ccccc1	13750541	VRTVBCZDEDHQJF-UHFFFAOYSA-N	298.455	4.220	0	40	CIAB	
Cc1ccc(NC(=O)CSc2ccccc2F)cc1F	14167245	POXIOODOBBJRHH-UHFFFAOYSA-N	293.338	4.004	0	40	CIAB	
CCOc1ccc(C(=O)N[C@@H](C)c2cc(C)ccc2C)cc1	15693591	HOUOVCVMJOYOOG-HNNXBMFYSA-N	297.398	4.193	0	40	CIAB	
Cc1ccc(OCc2nc3cc(Cl)ccc3[nH]2)cc1C	15833512	HYZGCTXHVONQHD-UHFFFAOYSA-N	286.762	4.412	0	40	CIAB	
CC(C)c1ccc(CN[C@@H](C)[C@H](O)c2ccccc2)cc1	22076452	GEAMTARHPCKIDL-KXBFYZLASA-N	283.415	4.022	0	40	CIAB	
CSc1cc(-c2ccccc2)n(-c2ccc(F)cc2)n1	26897134	JKESYCOKTZPGDL-UHFFFAOYSA-N	284.359	4.400	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2cc(C)nn2C2CCCC2)c1	28246125	XJQAFVGSQBFSIJ-UHFFFAOYSA-N	297.402	4.176	0	40	CIAB	
CC(=O)Nc1cccc([C@H](C)NCc2ccc(C)cc2C)c1	28924864	XMAVRVRFACFGJQ-HNNXBMFYSA-N	296.414	4.113	0	40	CIAB	
CC(C)Oc1ccc(NC(=S)NC2CCCCC2)cc1	44195011	YNRQCUGSAXHWEN-UHFFFAOYSA-N	292.448	4.093	0	40	CIAB	
CO[C@@H]1C2=C([C@H]3C=C(C)[C@@H]2CC3)[C@H](OC)c2ccccc21	45027980	PYZKJRPCJHDHJE-SPWGLZBTSA-N	282.383	4.358	0	40	CIAB	
CCCc1ccc(C(=O)c2cncc3ccccc23)cc1	45028900	HOEQAWRCUVBPLL-UHFFFAOYSA-N	275.351	4.418	0	40	CIAB	
Cc1cccc2nc(Nc3nc4ccccc4s3)oc12	57352503	UVRGLQGHERCDLH-UHFFFAOYSA-N	281.340	4.490	0	40	CIAB	
CCCCC(=O)Nc1ccc(Br)cc1Cl	59330063	WAVGZOGRUZLXQT-UHFFFAOYSA-N	290.588	4.231	0	40	CIAB	
c1ccc([C@H]2CCN(c3nc4ccccc4s3)C2)cc1	59461264	URUCROYNXFIVMY-AWEZNQCLSA-N	280.396	4.290	0	40	CIAB	
Cc1ccc([C@@H]2CCCN2C(=O)Nc2ccncc2)cc1C	63607446	ICFXSOBLXZLGLM-KRWDZBQOSA-N	295.386	4.067	0	40	CIAB	
CC[C@H](/C=C/[C@@H]1C(C)=CCCC1(C)C)OC(C)=O	95864869	YLDFUDZJFRBNRS-SXKCSBRWSA-N	250.382	4.267	0	40	CIAB	
CC1(C)c2cc3c(cc2C(C)(C)C1(C)C)COCC3	96171777	ODFFXTLVKFBANK-UHFFFAOYSA-N	258.405	4.354	0	40	CIAB	
Cc1ccc(C2C[C@@H]3CC[C@@H](C2)N3C(=O)c2ccco2)cc1	100172292	VREKULAJVMTRJA-IRXDYDNUSA-N	295.382	4.139	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@H](C)c2ccccc2)cc1C	223745997	KBVQUPIAKSTSNL-MRXNPFEDSA-N	281.399	4.113	0	40	CIAB	
CCC[n+]1cccc(-c2nc3c(Cl)cccc3s2)c1	226776667	HTQMEJWLZZKXDI-UHFFFAOYSA-N	289.811	4.314	0	40	CIAB	
CC(C)Cc1ccc(C(=O)C(F)(F)Br)cc1	382677255	XFZFAGNXCOBBJF-UHFFFAOYSA-N	291.135	4.056	0	40	CIAB	
O=C1c2ccccc2CCC[C@]12O[C@H]2c1ccc(Cl)cc1	163850	BGNJFEUJBNAOTK-ROUUACIJSA-N	298.769	4.369	0	40	CIAB	
CC(C)[C@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21	278087	KDYHDJKYWOGNFX-WMLDXEAASA-N	298.411	4.274	0	40	CIAB	
CCCNC(=O)Sc1ccc(C(C)(C)C)cc1	1751402	PNRSZSAKOCXAGY-UHFFFAOYSA-N	251.395	4.196	0	40	CIAB	
Cc1cc(O)ccc1NC(=O)C1(c2ccccc2)CCCC1	2512657	POBJMDLGYCPOFA-UHFFFAOYSA-N	295.382	4.151	0	40	CIAB	
O=C(CSCc1ccc(Cl)cc1)c1ccco1	3265502	JYQMRDBZBBXHMC-UHFFFAOYSA-N	266.749	4.049	0	40	CIAB	aggregator
Cc1cnc(NC(=O)c2ccccc2-c2ccccc2)s1	3458491	UHLZSVLJUVGJJJ-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCC1	4861394	PMUFWGQZZAOMDC-UHFFFAOYSA-N	265.312	4.325	0	40	CIAB	
Cc1ccc(C)c(NC(=O)Nc2c[nH]c3ccccc23)c1	5299970	AVFSSQDHNZZCGT-UHFFFAOYSA-N	279.343	4.429	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(F)cc2C)c(C)c1	8301871	HCRFYNIWWFEYIY-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
O=C(N[C@@H](c1ccc(Cl)cc1)C1CC1)c1ccccc1	12935976	ZEQXTGMQSBPHJP-MRXNPFEDSA-N	285.774	4.221	0	40	CIAB	
c1ccc([C@@H]2CCCN2c2ncnc3sccc23)cc1	14323629	LVURQBWIUXXHQP-AWEZNQCLSA-N	281.384	4.033	0	40	CIAB	
COc1ccc2nc(SCc3ccccc3C)[nH]c2c1	14704730	FNDVVEHUVBEBPN-UHFFFAOYSA-N	284.384	4.172	0	40	CIAB	
CCOc1cc(CNc2cccc(C)c2C)ccc1O	19964230	ODXWLWBGQNWGBK-UHFFFAOYSA-N	271.360	4.020	0	40	CIAB	
c1ccc2c(NCC3CC3)nc(-c3ccsc3)nc2c1	24203091	NOWLYIRNXCTWPI-UHFFFAOYSA-N	281.384	4.180	0	40	CIAB	
COc1ccc(Cn2c(C)cc3ccccc32)cc1	26331313	AOABPTSZJLDKGR-UHFFFAOYSA-N	251.329	4.007	0	40	CIAB	
CC(C)(C)n1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1=S	36611314	QOXYGIQLMSNKBQ-UHFFFAOYSA-N	291.464	4.163	0	40	CIAB	
CC(C)OC(=O)/C=C/c1cccc(Oc2ccccc2)c1	62715452	KXNNZJURIGMYBK-VAWYXSNFSA-N	282.339	4.444	0	40	CIAB	
C[C@H](c1ccccc1F)N(C)C(=O)c1cc2ccccc2[nH]1	74475422	ZUVGRHZXPDGBME-GFCCVEGCSA-N	296.345	4.140	0	40	CIAB	
CCC(CC)C(=O)c1sccc1Br	87630301	RICTULITVUCTHW-UHFFFAOYSA-N	261.184	4.130	0	40	CIAB	
CC[C@H](N[C@@H]1CCO[C@H](C)C1)c1ccc(Cl)s1	95983754	SXOLBLVODBOWJO-MXWKQRLJSA-N	273.829	4.010	0	40	CIAB	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CCC1CCCCC1	102587976	TVAJUCUJHZJYQE-IJEWVQPXSA-N	265.441	4.288	0	40	CIAB	
CCN[C@H](CC)c1ccc(OCc2ccccc2)c(OC)c1	222636734	QFRUBFQOESPNMQ-QGZVFWFLSA-N	299.414	4.335	0	40	CIAB	
Cc1cccc(Cl)c1C(=O)COCc1ccccc1	390819420	TWHKWTQPGGDQHF-UHFFFAOYSA-N	274.747	4.048	0	40	CIAB	
CC(C)CCn1cnc2scc(-c3ccccc3)c2c1=O	98427	PZNATCBDKNJJEZ-UHFFFAOYSA-N	298.411	4.171	0	40	CIAB	
CC(=O)c1c(C)cc(C)n(-c2ccccc2)c1=S	344322	MRPNJLYAVOLMLT-UHFFFAOYSA-N	257.358	4.026	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)c1ccccc1OC	569007	DPMULSXUXDCAQF-ZDUSSCGKSA-N	283.371	4.461	0	40	CIAB	
O=c1cc(-c2ccc3ccccc3n2)oc2ccccc12	1681518	MDNRNVVTFCHINB-UHFFFAOYSA-N	273.291	4.008	0	40	CIAB	
C[C@]1(c2ccc(Cl)cc2)OC[C@@H](c2ccccc2)O1	1689336	VGDXAPPMEHVANL-HOTGVXAUSA-N	274.747	4.301	0	40	CIAB	
CCCOc1ccc(CNc2ccc(F)cc2)cc1OC	2140658	APBQQZLPLBEYCV-UHFFFAOYSA-N	289.350	4.235	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1ccc(C)c(C)c1	2378858	ZAYSXCIHFYBBDE-UHFFFAOYSA-N	290.403	4.390	0	40	CIAB	
CC[C@H]1CCCCN1C(=O)c1c(Cl)ccc(F)c1F	4861063	RZGXOFUUSKZIIX-VIFPVBQESA-N	287.737	4.023	0	40	CIAB	
Cc1ccc([C@@H]2C[C@H]2C(=O)c2ccc(F)cc2)cc1	5617820	BCWKXUBOCGYCNB-JKSUJKDBSA-N	254.304	4.121	0	40	CIAB	
Cc1ccc(-c2ccc(C(=O)NC(C)C)o2)cc1Cl	8020156	YUKUYCKOMRKMJW-UHFFFAOYSA-N	277.751	4.047	0	40	CIAB	
Cc1ccc(O[C@@H](C)C(=O)Nc2c(C)cccc2C)cc1C	8499913	RVCHJWDYCDIEJS-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
Cc1cc(C)cc(OCCC(=O)Nc2cc(C)ccc2C)c1	11637483	JUDMNFSUFDJHCB-UHFFFAOYSA-N	297.398	4.328	0	40	CIAB	
CC1=CC[C@@H]2[C@H](C1)CN1CCc3c([nH]c4ccccc34)[C@@H]21	12658252	GOVTWXUTTQVUJX-PJIJBLCYSA-N	278.399	4.053	0	40	CIAB	biogenic
COc1ccc(NC(=O)CC(C)C)cc1Cc1ccccc1	16273914	UYMPAVFZXYZQLE-UHFFFAOYSA-N	297.398	4.271	0	40	CIAB	
COc1ccccc1O[C@H](C)CNc1cccc(C)c1C	19737966	WBLUGEQHLHAFHZ-CQSZACIVSA-N	285.387	4.191	0	40	CIAB	
Cc1ccc(-c2cc(C(=O)Oc3cccc(C)c3)no2)cc1	20896631	PQYQABXDCLFGOP-UHFFFAOYSA-N	293.322	4.178	0	40	CIAB	
Cc1ccc(-c2nc3ccc(C)c(C)c3o2)cc1N	40541602	YTFODBJTCCTAGD-UHFFFAOYSA-N	252.317	4.002	0	40	CIAB	
COc1ccc2oc(C)c(C(=O)Nc3ccc(F)cc3)c2c1	41156498	XDMJUUIJGZMBSB-UHFFFAOYSA-N	299.301	4.141	0	40	CIAB	
CC[C@H](C)c1ccc(OCC[C@H]2CCCCN2)cc1	42773241	BGXGQXGRHZPQFV-GOEBONIOSA-N	261.409	4.111	0	40	CIAB	
C[C@H]1c2ccsc2CCN1C(=O)Nc1cccc(F)c1	43155180	DDPSPCPIDZQPEP-JTQLQIEISA-N	290.363	4.038	0	40	CIAB	
Cc1cc([C@@H](C)Nc2ccc(Cl)cn2)c(C)o1	44730881	JGCQICAJVKVTNV-SECBINFHSA-N	250.729	4.118	0	40	CIAB	
FC(F)(F)Cc1ccc(C(F)(F)F)c(Cl)c1	66329396	LYRACGYCLAJZMA-UHFFFAOYSA-N	262.580	4.464	0	40	CIAB	
CC(C)N1CCCC[C@H]1c1ccc(N2CCCCC2)nc1	72216063	NJGGEYZVZGKKKW-KRWDZBQOSA-N	287.451	4.007	0	40	CIAB	
Cc1nc(Cl)ccc1[C@@H]1CCCN1Cc1ccccc1	72217889	OESPCCGEVKNVNS-INIZCTEOSA-N	286.806	4.381	0	40	CIAB	
CSCC[C@H](C)N(C)Cc1cccc2ccccc12	72290442	CIQIVYMNRUOHTF-AWEZNQCLSA-N	273.445	4.413	0	40	CIAB	
C[C@H](N[C@@H](C)c1cc(F)cc(F)c1)c1ccccc1	94820317	JFBUPTFKLMWNFJ-RYUDHWBXSA-N	261.315	4.377	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)c1ccc(F)c(F)c1	95916440	JIDITTKQYZIGCJ-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
O=C1[C@@H]2CCC[C@@H]1[C@H](c1ccccc1)N[C@H]2c1ccccc1	100432113	KNKOJSYQFMMPDA-YRXWBPOGSA-N	291.394	4.058	0	40	CIAB	
CCCC(CCC)C(=O)c1cc(OC)cc(OC)c1	168631053	OYGHFCUWKRMLQA-UHFFFAOYSA-N	264.365	4.103	0	40	CIAB	
CCOc1ccc(-c2nc3cc(N)ccc3o2)cc1Cl	216731835	IVUMJVKVGSSEMY-UHFFFAOYSA-N	288.734	4.129	0	40	CIAB	
CC[C@H](NC(=O)Nc1ccccc1)c1ccc(OC)c(C)c1	224178558	HOQNBUBNQQKOEO-INIZCTEOSA-N	298.386	4.276	0	40	CIAB	
COc1ccc(NC(=O)C2(C)CCCCC2)cc1Cl	225945968	OWAJCKDRHUKTCP-UHFFFAOYSA-N	281.783	4.258	0	40	CIAB	
Oc1cccc2c1CCC[C@@H]2NCc1ccc2occc2c1	352708913	YODWQFOBZRLZHV-KRWDZBQOSA-N	293.366	4.306	0	40	CIAB	
Cc1cccc(-c2nn3c(C4CCCCC4)nnc3s2)c1	526289	AROCABJNENHUIY-UHFFFAOYSA-N	298.415	4.209	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1c(F)cccc1F	2378983	DNBAZILRQDACTK-UHFFFAOYSA-N	298.329	4.051	0	40	CIAB	
Cc1onc(-c2ccccc2)c1C(=O)N1[C@@H](C)CCC[C@@H]1C	6254083	MKIWUQGVVDKIQH-STQMWFEESA-N	298.386	4.053	0	40	CIAB	
CCSc1ccccc1C(=O)Nc1cccc(C)c1	6439991	FOXUUIFOHGAMQC-UHFFFAOYSA-N	271.385	4.359	0	40	CIAB	
COc1ccc(-c2ccc(CNC(C)(C)C)o2)cc1Cl	6882563	CPOVFYPSLFMGOE-UHFFFAOYSA-N	293.794	4.497	0	40	CIAB	
O=C(NC1CCCC1)c1ccc(C2CCCCC2)cc1	23143307	LNFVPIBWFOEBOK-UHFFFAOYSA-N	271.404	4.407	0	40	CIAB	
Cc1ccoc1C(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1	30115560	WPDXKMZGMXLYML-JTQLQIEISA-N	297.276	4.098	0	40	CIAB	
Cc1ccc(S[C@H](C)C(=O)NC2CCCCCC2)cc1	31866820	VMDZZXBJORQWFS-CQSZACIVSA-N	291.460	4.315	0	40	CIAB	
O=C(C1CCC1)N(CCc1ccccc1)Cc1ccccc1	35381171	DPJDOJYFOLEXFC-UHFFFAOYSA-N	293.410	4.058	0	40	CIAB	
CSc1cccc2sc(NCc3cccnc3)nc12	42379470	YIDPBGSBCMYNFY-UHFFFAOYSA-N	287.413	4.025	0	40	CIAB	
O=C(c1ccc(F)c(Cl)c1)c1ccccc1Cl	43210020	XHQJVKIDBBSIKS-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
Cc1nc(Nc2ncnc3sc(C)c(C)c23)sc1C	45913757	UVUWXIYCIAFECD-UHFFFAOYSA-N	290.417	4.125	0	40	CIAB	
O=C1[C@H]2CC[C@@H]3CC[C@@H](C[C@@]14C[C@H]1CC[C@H]5CC[C@H]4[C@H]51)[C@H]32	71785704	LVWAEJTZJODBRA-WAZWQRPASA-N	284.443	4.454	0	40	CIAB	
CC[C@H](N[C@@H]1CCc2ccc(C)cc21)c1c(C)nn(C)c1C	95968718	DRQBZCDTSLSTJW-ZWKOTPCHSA-N	297.446	4.074	0	40	CIAB	
CC(C)C(NC(=O)C1(c2ccccc2)CCCC1)C(C)C	222638598	MOCNKZKAKNFRMQ-UHFFFAOYSA-N	287.447	4.295	0	40	CIAB	
Cc1c(Cl)cccc1-c1nc2cc(N)cc(C)c2o1	226248351	GGGRPENGSPFBDV-UHFFFAOYSA-N	272.735	4.347	0	40	CIAB	
FC(F)(F)c1ccccc1N1Cc2ccccc2C1	559667	PXCYNTVBTPIIDQ-UHFFFAOYSA-N	263.262	4.226	0	40	CIAB	
COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl	2036067	YZZVKLJKDFFSFL-UHFFFAOYSA-N	261.919	4.014	0	40	CIAB	biogenic,in-vitro
Cc1cccc(C(=O)c2ccccc2CN2CCCCC2)c1	2515489	FMAFZQVOZRTJIY-UHFFFAOYSA-N	293.410	4.212	0	40	CIAB	
Fc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2	4997837	FTARFUAQODEMLY-WBAXXEDZSA-N	283.346	4.460	0	40	CIAB	
Cc1cc(C)cc(NC(=S)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1	5637163	GWHZBIVDQCOLDI-IJEWVQPXSA-N	290.476	4.415	0	40	CIAB	
C[C@H](CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1	5675628	CIGWWZJQVBZWDE-SNVBAGLBSA-N	293.288	4.236	0	40	CIAB	
Clc1cccc(Cl)c1Cc1nc2ccccc2[nH]1	6566818	HOCGZKCZFYBAID-UHFFFAOYSA-N	277.154	4.461	0	40	CIAB	
C[C@@H](NC1CCCCCC1)C(=O)c1c[nH]c2ccccc12	7043325	WPHLOCJIEYNWFY-CYBMUJFWSA-N	284.403	4.052	0	40	CIAB	
Cc1cccc(NC(=O)CCC(=O)c2ccc(C)c(C)c2)c1	7914749	NLZXNSOZPVYAQP-UHFFFAOYSA-N	295.382	4.213	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1C(F)(F)F)C1CCC1	13325785	GINLBRQFTCTCTN-UHFFFAOYSA-N	277.673	4.097	0	40	CIAB	
CCC[C@@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12	13616549	BGQSGRPWZNOGTQ-PBHICJAKSA-N	298.411	4.418	0	40	CIAB	
C[n+]1c(/C=C\c2ccc(Cl)cc2)oc2ccccc21	17145598	RDXDGXWBWJOFJE-FLIBITNWSA-N	270.739	4.081	0	40	CIAB	
COc1ccccc1NC(=O)c1cc2c(C)cc(C)cc2[nH]1	21216742	GKXBIGMGQMEVKY-UHFFFAOYSA-N	294.354	4.046	0	40	CIAB	
CN(C(=O)/C=C/c1cccc2ccccc12)C1CCCC1	32879852	QABZBHLUSZKKJV-BUHFOSPRSA-N	279.383	4.254	0	40	CIAB	
FC(F)(F)c1nc(S)ccc1-c1ccccc1	47211918	XZBHCUXAWNCVAQ-UHFFFAOYSA-N	255.264	4.056	0	40	CIAB	
CC(C)CN1CCCC[C@H]1c1ccc(Br)nc1	72211576	IYSXPDKZUKCESM-ZDUSSCGKSA-N	297.240	4.027	0	40	CIAB	
CC(C)c1nc(Cl)c2ccc(Br)cc2n1	90550116	UKVPMUMFQNOIJG-UHFFFAOYSA-N	285.572	4.169	0	40	CIAB	
O[C@@H](c1ccc(F)c(Cl)c1)C1CCCCCC1	95731338	JRNZFYOANXORPS-CQSZACIVSA-N	256.748	4.483	0	40	CIAB	
CCCN(CCC)c1cc(Br)ccc1F	95915579	YMVAVGYJHDFVNA-UHFFFAOYSA-N	274.177	4.215	0	40	CIAB	
CC1(C)c2cc(F)c(C(=O)O)cc2C(C)(C)C1(C)C	96171795	IAKTWNUHGKHABZ-UHFFFAOYSA-N	264.340	4.119	0	40	CIAB	
C=Cc1ccc(C(=O)CC(=O)c2ccc(C=C)cc2)cc1	100205495	SHMTWOSKHSFTSM-UHFFFAOYSA-N	276.335	4.428	0	40	CIAB	
C[C@@H](NC(=O)c1cccc2ccccc12)[C@@H]1C[C@@H]2CC[C@@H]1C2	101344246	XJRYSKXUKVVAET-UMHPPVOVSA-N	293.410	4.394	0	40	CIAB	
CC[C@H](NC(=O)CCc1ccccc1F)c1ccccc1C	224078982	TWYAMROMTYKNDK-SFHVURJKSA-N	299.389	4.334	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)COc1cc(C)cc(C)c1	224134902	ZDGVUMMNEGIQHY-INIZCTEOSA-N	291.435	4.015	0	40	CIAB	
CCCOc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1	224271797	AVBFGKPPFRWYSK-HNNXBMFYSA-N	297.398	4.009	0	40	CIAB	
Cc1ccc(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c(C)c1	225775854	DKBQZAUIRVFZEF-KRWDZBQOSA-N	295.426	4.340	0	40	CIAB	
CCC1(NC(=S)Nc2ccc(C)cc2)CCCC1	225841273	GKOFFANTQXENQN-UHFFFAOYSA-N	262.422	4.004	0	40	CIAB	
C[C@@H](O)c1ccc(NC(=O)c2ccc3ccccc3c2)cc1	226272722	CHMUNGOMPPNXSX-CYBMUJFWSA-N	291.350	4.145	0	40	CIAB	
FC(F)(F)C1CCN(c2ncc(Cl)cc2Cl)CC1	561206015	LLQRVLIWWIRSGC-UHFFFAOYSA-N	299.123	4.167	0	40	CIAB	
CC(C)C[C@@H](C)NC(=O)c1ccc(C(C)(C)C)cc1	364130	XKCRYKJHEBNXSX-CYBMUJFWSA-N	261.409	4.149	0	40	CIAB	
O=C(Oc1ccc(-c2ccccc2)cc1)C1CCC1	383728	ZQNORTRYBZAUBN-UHFFFAOYSA-N	252.313	4.059	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(O)c1	383790	MJLKDHPKMZUXHL-UHFFFAOYSA-N	283.371	4.250	0	40	CIAB	
Cc1ccc(NC(=O)COc2ccccc2C(C)C)c(C)c1	516674	NULOFPSYNWLCCN-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
CN(Cc1ccccc1)C(=O)CCC1CCCCC1	1458733	WSEDHVBUOGQVCB-UHFFFAOYSA-N	259.393	4.006	0	40	CIAB	
O=C1c2cc(Cl)ccc2-c2c(F)cc(Cl)cc21	1692041	DSISUXBTFZFECV-UHFFFAOYSA-N	267.086	4.344	0	40	CIAB	
Cc1c(Cl)ccc2c1S(=O)(=O)c1cccc(Cl)c1-2	1735332	CURXHZWNHWCHDX-UHFFFAOYSA-N	299.178	4.115	0	40	CIAB	
CSc1ccc(OC(=O)NC2CCCCC2)cc1C	1738974	DYEAHOGSRPEEQF-UHFFFAOYSA-N	279.405	4.138	0	40	CIAB	
CC[C@@H](C)N(C(=O)c1ccccc1)c1ccccc1	1767628	KOHFMTSFVNAPPT-CQSZACIVSA-N	253.345	4.132	0	40	CIAB	
Nc1cc2ccccc2nc1-c1ccc(Cl)cc1	1843079	MCQFTJKUQKXFQF-UHFFFAOYSA-N	254.720	4.137	0	40	CIAB	
COc1ccc2c(c1)CC[C@@H]1[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]21	2159121	BCWWDWHFBMPLFQ-LSTDLKDCSA-N	284.399	4.120	0	40	CIAB	
COc1ccccc1CCC(=O)c1cc(C)cc(C)c1	2516466	CRBPQXGZWXYKNO-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
O=C(O)c1ccc(Sc2ccc(Cl)cc2)cc1	3200334	UWLBXSFDJVORCM-UHFFFAOYSA-N	264.733	4.189	0	40	CIAB	
O=C(/C=C/c1ccco1)Oc1cccc(Cl)c1Cl	3247714	QUYOYXHGATVVHG-VOTSOKGWSA-N	283.110	4.205	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)CC(=O)c1ccccc1	3331407	SHHJMFQTFLCFFM-UHFFFAOYSA-N	295.382	4.023	0	40	CIAB	
O=C1CCCCCCCCCC[C@@H]1CN1CCCC1	3593385	RNGQBZYBBHZFLZ-MRXNPFEDSA-N	265.441	4.182	0	40	CIAB	
Cc1cc(C)c(C(=O)CCN2CC[C@@H]3CC[C@@H](C3)C2)c(C)c1	4934790	KANHRZRLUMHDTL-ROUUACIJSA-N	299.458	4.307	0	40	CIAB	
O=C(O)[C@H](Nc1cccc2ccccc12)c1ccccc1	5593606	IJUAYHCHHBCTFF-QGZVFWFLSA-N	277.323	4.078	0	40	CIAB	
CCc1ccc(OCCCCCCN2CCCC2)cc1	5699987	SWHYVTYDZSNUBE-UHFFFAOYSA-N	275.436	4.284	0	40	CIAB	
CSc1cccc(NC(=O)CCc2ccc(F)cc2)c1	7127882	LUQLKNLHGBYWQL-UHFFFAOYSA-N	289.375	4.119	0	40	CIAB	
Brc1cccc(NC2CCCCC2)c1	19941920	CNCDIJBTEFQJLT-UHFFFAOYSA-N	254.171	4.194	0	40	CIAB	
Cc1ccc(-c2nc(Cl)nn2-c2ccc(F)cc2)cc1	22125809	VDUIEPUWYSUTHI-UHFFFAOYSA-N	287.725	4.035	0	40	CIAB	
CCCOc1ccc(C(=O)N[C@H](C)c2ccc(C)cc2)cc1	30853042	USYXELVVVCWWEY-OAHLLOKOSA-N	297.398	4.275	0	40	CIAB	
Cc1cccc(CNC(=O)c2ccc(Cl)c(Cl)c2)c1	31108988	VGBKQVCYVGERQG-UHFFFAOYSA-N	294.181	4.232	0	40	CIAB	
Cc1ccc(CN[C@H]2CCCc3occc32)cc1C	35273605	JZLSLRHANAMHNW-INIZCTEOSA-N	255.361	4.064	0	40	CIAB	
FC(F)(Cl)Oc1cc(Cl)cc(Br)c1	95215606	UYNYXNHTPBKQFI-UHFFFAOYSA-N	291.906	4.270	0	40	CIAB	
Cc1[nH]c2c(C(=O)N3CCC[C@H](C)CC3)cccc2c1C	95385795	MMKWIYPHQJDLPJ-LBPRGKRZSA-N	284.403	4.047	0	40	CIAB	
CCc1nc(COc2ccc(-c3ccccc3)nc2)cs1	95455642	GQZSMPIRZWWLKQ-UHFFFAOYSA-N	296.395	4.347	0	40	CIAB	
COc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1C	223788694	LWKZELZECOEXHE-UHFFFAOYSA-N	299.370	4.043	0	40	CIAB	
CCCCCNC(=O)CCc1ccc(Cl)c(Cl)c1	225328292	ZOUSQPCXKPHYPW-UHFFFAOYSA-N	288.218	4.232	0	40	CIAB	
CC[C@@H](NC(=O)c1cc(C)c(C)cc1C)c1ccccc1	225646662	DTCKCUWVIJINTN-GOSISDBHSA-N	281.399	4.493	0	40	CIAB	
CCC(C)(C)C(=O)c1cc(Br)ccc1F	229200437	UFQOVTCUMZCNQE-UHFFFAOYSA-N	273.145	4.207	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)CCCCBr	394551653	ZNKMGYIFSYCFGZ-UHFFFAOYSA-N	289.600	4.396	0	40	CIAB	
O=c1oc2ccccc2cc1-c1cccc(Cl)c1	58072	UQCDNAKCEWMCJP-UHFFFAOYSA-N	256.688	4.113	0	40	CIAB	biogenic,in-vitro
O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1C[C@H]2CC[C@@H]1C2	290475	XKHFLVTZNPUADI-IACUBPJLSA-N	298.411	4.185	0	40	CIAB	
O=C(Nc1ccccc1Cl)C(Cl)=C(Cl)Cl	1385697	ORHJUHHAKHHZPR-UHFFFAOYSA-N	284.957	4.164	0	40	CIAB	
CCCN(CCC)[C@H](C)[C@H](O)c1cccc2ccccc12	1706359	CXMTVNQGSKMABJ-BEFAXECRSA-N	285.431	4.384	0	40	CIAB	
C[C@H](CC(=O)NCc1ccccc1Cl)c1ccccc1	2636275	NXDQCHHDTDQHJM-CYBMUJFWSA-N	287.790	4.150	0	40	CIAB	
Cc1csc(NC(=O)c2ccc(C(C)(C)C)cc2)n1	3561995	KRAIXLQYJHKGIH-UHFFFAOYSA-N	274.389	4.001	0	40	CIAB	
CCc1cc(C(F)(F)F)c2c([nH]c3ccccc32)c1CO	3845429	SUBZRFDUALRSRM-UHFFFAOYSA-N	293.288	4.395	0	40	CIAB	
Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)C(=O)CC[C@@H]3[C@@H]1CC2	4758899	AIBFRTWVQFOKIS-OLMMMNRUSA-N	284.399	4.126	0	40	CIAB	
OCCC(c1ccccc1)(c1ccccc1)c1ccccc1	5064143	YTCIFIIVIUREOO-UHFFFAOYSA-N	288.390	4.403	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1	5699709	YKGKTOWGJMWUGN-UHFFFAOYSA-N	279.261	4.266	0	40	CIAB	
CCc1ccc(O[C@H](C)C(=O)Nc2cc(C)ccc2C)cc1	8106408	NPJFLHPZIFHWJB-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
O=C(CCSC/C=C/c1ccccc1)Nc1ccccc1	12977934	PIXZPRMQXSJHIE-JXMROGBWSA-N	297.423	4.462	0	40	CIAB	
CCc1ccccc1NC(=O)c1cc(CC)c(C)s1	14710224	VLPHZUOCOQRKBG-UHFFFAOYSA-N	273.401	4.434	0	40	CIAB	
Cc1ccc(O[C@@H](C)c2nc3ccc(F)cc3[nH]2)cc1	15833572	XWOHVPGSNRGVLU-NSHDSACASA-N	270.307	4.150	0	40	CIAB	
COc1ccccc1[C@@H](C)NCc1nc2ccccc2s1	20136105	GKSCBCPRBKLKKC-GFCCVEGCSA-N	298.411	4.156	0	40	CIAB	
Nc1ccc(Nc2ccc(Cl)c(Cl)c2)c(C(=O)O)c1	37930398	AWRYSAYBDMKOLU-UHFFFAOYSA-N	297.141	4.017	0	40	CIAB	
Cc1ccc(NC(=O)N[C@@H](C)c2ccc(C)o2)c(C)c1	40095407	SZFHSLCKNBCVAI-ZDUSSCGKSA-N	272.348	4.088	0	40	CIAB	
Cc1cccc([C@H](O)c2ccc(Br)cc2)c1C	40243285	SPIQZIBYHIEFEH-OAHLLOKOSA-N	291.188	4.148	0	40	CIAB	
C[C@H](CC(=O)c1ccc(C2OCCO2)s1)CC(C)(C)C	43210388	SLZGLLVCCKGLBO-LLVKDONJSA-N	296.432	4.439	0	40	CIAB	
Cc1cccc(CCC(=O)c2ccc(F)cc2F)c1	43212008	ZEIACFKCJLBYRY-UHFFFAOYSA-N	260.283	4.089	0	40	CIAB	
OCc1ccc(OCc2cccc(Cl)c2)c(Cl)c1	43490125	UPSRGXJYJHDJCK-UHFFFAOYSA-N	283.154	4.065	0	40	CIAB	
COCC(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1	43504710	VCILNEWXTUIAGK-UHFFFAOYSA-N	282.383	4.480	0	40	CIAB	
Cc1ccccc1OCCOc1ccc2ncccc2c1	65206082	GKGSRMVHZMCSBV-UHFFFAOYSA-N	279.339	4.001	0	40	CIAB	
O=C(C1CCC1)N1CCC[C@@H]1c1ccccc1C(F)(F)F	69490758	BTZUCYQFGFJTFU-CQSZACIVSA-N	297.320	4.169	0	40	CIAB	
Clc1cccc(Cl)c1SC1C[C@@H]2CC[C@H](C1)N2	95908603	IGJBRKCXJGRMDN-ULKQDVFKSA-N	288.243	4.369	0	40	CIAB	
CCN(Cc1ccccc1)c1cccc(Br)c1	95915553	YESZNWGKGGWQJF-UHFFFAOYSA-N	290.204	4.476	0	40	CIAB	
C[C@H](NC[C@H]1CCO[C@@H]1c1ccccc1)c1cccs1	104292608	WGKRCOQMOVDGJU-YSVLISHTSA-N	287.428	4.177	0	40	CIAB	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cc1ccc2ccccc2c1	106857722	FIPKSOJZEKDJSU-ZRGWGRIASA-N	295.426	4.323	0	40	CIAB	
Cc1cccc([C@@H](O)c2ccc3c4c(cccc24)CC3)c1	158884404	LQQODCXJIUOSPN-HXUWFJFHSA-N	274.363	4.329	0	40	CIAB	
CC(C)(C)c1nc(Cl)c2ccc(Br)cc2n1	199565292	LWKGNWUBFRQQRT-UHFFFAOYSA-N	299.599	4.343	0	40	CIAB	
CC[C@H](C(=O)O)N1c2ccc(Cl)cc2C(C)=CC1(C)C	223196749	XZAJSVNTMSOQQK-CYBMUJFWSA-N	293.794	4.205	0	40	CIAB	
Cc1ccc(SCCC(=O)NCC2=CCCCC2)cc1	223440338	DBVMAXPTLLNYFW-UHFFFAOYSA-N	289.444	4.094	0	40	CIAB	
Cc1cc(C)c(C(=O)NC2CCCCCC2)cc1C	225642022	YBILZALDWKGJKG-UHFFFAOYSA-N	259.393	4.064	0	40	CIAB	
COc1cc(F)ccc1C(=O)C[C@H](C)CC(C)(C)C	575357616	OOKCHHDUTMLFCQ-NSHDSACASA-N	266.356	4.479	0	40	CIAB	
CC(C)(C)c1cc(CO)c2c(C(F)(F)F)cccc2n1	685937626	UYODRZAMGOZYBE-UHFFFAOYSA-N	283.293	4.043	0	40	CIAB	
FC(F)(F)c1ccc(-c2noc(C3CCC3)n2)cc1	165917	FQWQTVMFFBOMAG-UHFFFAOYSA-N	268.238	4.023	0	40	CIAB	
O=C(Nc1nc2c(F)cc(F)cc2s1)C1CCCCC1	2714013	FYCUGGRLWFOZAG-UHFFFAOYSA-N	296.342	4.093	0	40	CIAB	
O=C1CCC[C@@H]1CCCCCCCCCCCO	3033006	OLQDPYKPPLOOFK-HNNXBMFYSA-N	254.414	4.249	0	40	CIAB	
Cc1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c2ccccc2n1	4672772	BRNOYXMDJHSFEV-HACGYAERSA-N	296.414	4.098	0	40	CIAB	
Cc1ccc2c(C(=O)[C@H](C)N3CCC[C@H](C)C3)c(C)[nH]c2c1	5555585	RWSKYXGTZCYANP-ZFWWWQNUSA-N	298.430	4.088	0	40	CIAB	
Cc1ccc(C)c(NC(=S)N2[C@H](C)CCC[C@H]2C)c1	5689447	XMNWQWKBHUMZBJ-ZIAGYGMSSA-N	276.449	4.263	0	40	CIAB	
Cc1cc(NC(=O)Nc2ccccc2F)c2ccccc2n1	6275739	NCDCHPMCNVQSPX-UHFFFAOYSA-N	295.317	4.326	0	40	CIAB	
CC(=C\c1ccccc1)/C=C1/C(=O)N(C)c2ccccc21	6295475	NQQSAGDQULNDGW-SWZGKVDCSA-N	275.351	4.150	0	40	CIAB	
Cc1cccc(Cn2c(C)nc3cc(C)c(C)cc32)c1	6767826	IZJUZSOYPDJDIO-UHFFFAOYSA-N	264.372	4.318	0	40	CIAB	
C[C@H](Nc1ncnc2sccc12)c1ccc(F)cc1F	7781726	ILOPWXJBOVKCEB-QMMMGPOBSA-N	291.326	4.143	0	40	CIAB	
c1ccc2c(c1)SCC[C@@H]2Nc1ncnc2sccc12	9313534	WSFIAKMHJIPFDM-LBPRGKRZSA-N	299.424	4.340	0	40	CIAB	
Cc1ccc(SCC(=O)Nc2c(F)cccc2F)cc1	11400425	OKNANUQLMXCGQT-UHFFFAOYSA-N	293.338	4.004	0	40	CIAB	
CCn1c(CSCc2ccc(Cl)cc2)n[nH]c1=S	15924012	ISVGGRSILMGTHA-UHFFFAOYSA-N	299.852	4.047	0	40	CIAB	
c1ccc(C2=N[C@@H]3SC(c4ccccc4)=N[C@H]3S2)cc1	17991712	SMTFZDYMKMKCSC-IYBDPMFKSA-N	296.420	4.026	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1cc(N)ccc1Cl	19263162	MELVTTRSIGSNNW-UHFFFAOYSA-N	288.778	4.045	0	40	CIAB	
CC(C)c1ccc(C(=O)Nc2ccc(N)cc2Cl)cc1	19409496	PSOBIPQAHSJIFS-UHFFFAOYSA-N	288.778	4.298	0	40	CIAB	
CSc1ccc([C@H](C)NC(=O)c2ccc(F)cc2)cc1	20025403	VBEANNFZJYGDNJ-NSHDSACASA-N	289.375	4.039	0	40	CIAB	
c1csc(CCNc2ncnc3c2oc2ccccc23)c1	25347291	ITXCEEIECBLGBG-UHFFFAOYSA-N	295.367	4.092	0	40	CIAB	
O=c1oc(-c2ccccc2Cl)nc2c(Cl)cccc12	28470198	VOSIOLQZBSRGAT-UHFFFAOYSA-N	292.121	4.162	0	40	CIAB	
CCN(C(=O)c1csc(-c2ccco2)n1)c1ccccc1	40052397	DAHQOGVXIFICOT-UHFFFAOYSA-N	298.367	4.070	0	40	CIAB	
CCc1cc(N)cc(C)c1NC(=O)c1cccc(Cl)c1	45888804	GXGNCIMEVXJMKC-UHFFFAOYSA-N	288.778	4.045	0	40	CIAB	
Fc1ccccc1-c1cc(C(F)(F)F)cnc1F	47204594	JOTSJPFBPKTCNB-UHFFFAOYSA-N	259.177	4.046	0	40	CIAB	
CN1CCCC[C@H]1c1cccnc1SC(C)(C)C	72217435	JJZPAGYJRFRBHR-ZDUSSCGKSA-N	264.438	4.129	0	40	CIAB	
N[C@H](c1ccccc1)c1cccc(-c2ccccc2)c1	90587169	VEXBAFDHQBLMHV-LJQANCHMSA-N	259.352	4.402	0	40	CIAB	
Cc1noc2c1[C@H](c1cccs1)C1=C(O)CCCC1=N2	102745761	ZYJOORWXAOQYSM-AWEZNQCLSA-N	286.356	4.259	0	40	CIAB	
CCOc1ccc(C(=O)N[C@H](C)c2ccccc2C)cc1C	223990478	NBTMWZKDFHQXDB-OAHLLOKOSA-N	297.398	4.193	0	40	CIAB	
COc1ccc(-c2nc3cc(-n4cccc4)ccc3o2)cc1	226246905	BOZBWRWIGLIRJU-UHFFFAOYSA-N	290.322	4.294	0	40	CIAB	
c1ccc(CO[C@H]2C[C@@H]3CN(C4CCCCC4)C[C@@H]3C2)cc1	2037849809	MUHHZUBYERCNSS-RUYXUALKSA-N	299.458	4.246	0	40	CIAB	
O=C1CS[C@H](c2ccc(Cl)cc2)N1C1CCCCC1	180299	NHCMLVSPHCXULO-OAHLLOKOSA-N	295.835	4.247	0	40	CIAB	
Cc1cc(OC(=O)C2CCC2)c(C(C)C)cc1Cl	383635	IBQJBLBQLHSPKJ-UHFFFAOYSA-N	266.768	4.477	0	40	CIAB	
COc1ccc(CCc2ccc3ccccc3n2)cc1	1706349	BZJANAWZCFSOIX-UHFFFAOYSA-N	263.340	4.029	0	40	CIAB	
CCCC[C@](O)(c1ccccc1)c1ccccc1CN(C)C	2036536	SORQFNAWXRCGCG-FQEVSTJZSA-N	297.442	4.174	0	40	CIAB	
CCOC(=O)CCCCCC(=O)c1cccc(Cl)c1	2378914	JIBRZPLSUWPRNI-UHFFFAOYSA-N	282.767	4.036	0	40	CIAB	
CC(C)NC(=O)[C@@H](Sc1ccccc1)c1ccccc1	3365442	SCODDKHWLZWHLU-INIZCTEOSA-N	285.412	4.045	0	40	CIAB	
Cc1cccc(Nc2ccc(NCc3ccccc3)nn2)c1	4168713	JTLGFZXBDLXFRX-UHFFFAOYSA-N	290.370	4.141	0	40	CIAB	
CCCCCSc1nc2ccc(N)cc2s1	5138904	LOMPLISLGNPRKZ-UHFFFAOYSA-N	252.408	4.161	0	40	CIAB	
Cc1c(-c2ccccc2)[nH]c2ccc(Cl)cc2c1=O	5503701	KEXRVLPIWYCEPT-UHFFFAOYSA-N	269.731	4.157	0	40	CIAB	
COc1ccc(C(=O)Sc2nccc3ccccc23)cc1	5738463	FPWHXOMPGUXCMB-UHFFFAOYSA-N	295.363	4.176	0	40	CIAB	
O=C(NC1CC1)c1sc2cc(Cl)ccc2c1Cl	7952747	XBUMEOXSWOGGLL-UHFFFAOYSA-N	286.183	4.100	0	40	CIAB	
C[C@@H](NC(=O)c1cc2ccccc2[nH]1)c1ccc(Cl)cc1	8055569	FQEXBWVKKGTTKF-LLVKDONJSA-N	298.773	4.312	0	40	CIAB	
Cc1c(N)cccc1C(=O)Nc1cc(Cl)ccc1Cl	19386840	DHZVXYPFSXTXMK-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CCCc1cc([C@H]2CCCCCN2Cc2ccccn2)no1	19525410	DFGIMGCVPQOLSR-GOSISDBHSA-N	299.418	4.139	0	40	CIAB	
COc1cccc(COc2ccccc2Br)c1	19806512	AJBCJRVNHCRHJJ-UHFFFAOYSA-N	293.160	4.037	0	40	CIAB	
CC(C)[C@@H](C)N[C@@H](C)c1cccc(Br)c1	20523298	HMHOSIVUHLORTE-MNOVXSKESA-N	270.214	4.144	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@@H]2CCCc3ccccc32)cc1	24613173	NBLIKZIBRWBKFZ-LJQANCHMSA-N	293.410	4.121	0	40	CIAB	
CC[C@@H](C)Nc1c(C)c(C)nc2c(-c3ccccc3)cnn12	27586174	NPDBVEZCPUWLAV-GFCCVEGCSA-N	294.402	4.224	0	40	CIAB	
C[C@@H](O)c1cc(F)ccc1Oc1ccc(Cl)cc1	35632223	LNYBHEJWKZBKMM-SECBINFHSA-N	266.699	4.325	0	40	CIAB	
CCCCc1ccc(Nc2ccc(C(=O)O)cc2N)cc1	37930884	ZWOBBIMRVYKHHW-UHFFFAOYSA-N	284.359	4.053	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)N1CC[C@@H]2CCCC[C@H]2C1	40103551	HFRPPRRJPPEQBO-KBPBESRZSA-N	290.382	4.178	0	40	CIAB	
COc1ccc(NC(=O)Nc2ccc(F)cc2C)c(C)c1	51355921	FHZHEXYFHRJNJE-UHFFFAOYSA-N	288.322	4.095	0	40	CIAB	
CC[C@@H](O)c1cnc(SCc2ccccc2)c(C)c1	72222412	RIWPYKVEQGYKOF-OAHLLOKOSA-N	273.401	4.126	0	40	CIAB	
Clc1cc2nc(Br)sc2cc1Cl	95950017	VCLXSCHCVVRVDE-UHFFFAOYSA-N	282.977	4.366	0	40	CIAB	
C[C@@H]1Nc2ccccc2N=C2CC(C)(C)CC(O)=C21	102595824	ZVMVMFLOGZVIEZ-JTQLQIEISA-N	256.349	4.205	0	40	CIAB	
CC1=Nc2ccccc2N/C1=C/c1cnc2ccccc2n1	255187577	FKXZXQGEMHFGKL-VCHYOVAHSA-N	286.338	4.189	0	40	CIAB	
Cc1cc(NC(=O)Nc2ccccc2)c2ccccc2n1	18749	ISRXTIIGKBTICT-UHFFFAOYSA-N	277.327	4.187	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)Cc1ccccc1	563113	WMUZLYRPLJTBHS-UHFFFAOYSA-N	267.372	4.300	0	40	CIAB	
COc1ccc2cc([C@@H]3CCC[C@]3(C)C(=O)O)ccc2c1	1691182	KULGJFWFGLAJQL-WMZOPIPTSA-N	284.355	4.207	0	40	CIAB	
C[C@@H]1CCc2c(C(=O)N3CCc4ccccc43)csc2C1	2634932	OPYDTGRCWKRARH-GFCCVEGCSA-N	297.423	4.076	0	40	CIAB	
COc1ccc(C)cc1NC(=S)Nc1ccc(C)cc1	5092124	UNSDMODKNCPYCC-UHFFFAOYSA-N	286.400	4.121	0	40	CIAB	
S=c1[nH]nc(Cc2cccs2)n1C1CCCCC1	6438224	WOGBURNHLMDEBL-UHFFFAOYSA-N	279.434	4.098	0	40	CIAB	
CC(=O)c1ccc(C(=O)Nc2cccc(Cl)c2C)s1	7947266	YLRCJPYTODYEAC-UHFFFAOYSA-N	293.775	4.165	0	40	CIAB	
O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccccn1	8165477	KTVDNNWLHMYGGI-UHFFFAOYSA-N	289.338	4.078	0	40	CIAB	
CCCNc1ncnc2scc(-c3ccc(C)cc3)c12	12614191	UEVWGFWRAVYGPL-UHFFFAOYSA-N	283.400	4.489	0	40	CIAB	
Cc1ccccc1NC(=O)C1C2CC3CC(C2)CC1C3	12802455	VTEZRJOQSBMWEW-UHFFFAOYSA-N	269.388	4.006	0	40	CIAB	
Cc1cc(N)ccc1OCc1cccc2ccccc12	14630469	ARXQEEBHPXJTNQ-UHFFFAOYSA-N	263.340	4.309	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=O)/C=C/c2ccccc2)c1	15693531	MTRIFPWGSVIWEQ-LPQFERQCSA-N	279.383	4.194	0	40	CIAB	
C(=C\c1nc2ccccc2s1)\c1ccc2c(c1)OCO2	17060892	OTAXHLWMNNFRKM-VURMDHGXSA-N	281.336	4.195	0	40	CIAB	
O=C(C[C@@H]1C=CCC1)Nc1cccnc1Oc1ccccc1	32832661	IWBDXJYDZJQSPY-CQSZACIVSA-N	294.354	4.169	0	40	CIAB	
O=C(O)/C=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1	33290892	OKBNJJZCIKXUFE-ALCCZGGFSA-N	282.217	4.063	0	40	CIAB	
Cc1ccc2c(c1)C=C(C(=O)Nc1ccc(F)cc1)C=CO2	33321255	RUWXQTJCSKFPDW-UHFFFAOYSA-N	295.313	4.062	0	40	CIAB	
Clc1ccc(NCc2nc(-c3ccccc3)no2)cc1	37386611	GWPJJMFLRPUIBC-UHFFFAOYSA-N	285.734	4.002	0	40	CIAB	
CN(C(=O)CCSCc1ccccc1)C1CCCCC1	44899991	CEYOEVZTUCIJTJ-UHFFFAOYSA-N	291.460	4.101	0	40	CIAB	
Cc1nnc([C@H](C)Nc2cccc(-c3ccsc3)c2)o1	79030466	YOXGLPKEQVRYEV-JTQLQIEISA-N	285.372	4.280	0	40	CIAB	
COc1cccc2cc([C@H](C)N[C@H](C)c3ccncc3)oc12	95349347	QYEVHOHWFZLBBW-OLZOCXBDSA-N	296.370	4.248	0	40	CIAB	
CC(C)C[C@@H](NCc1cccs1)c1ccccn1	95419350	DAKLFZAZOFPLMU-OAHLLOKOSA-N	260.406	4.020	0	40	CIAB	
C[C@H](NN)c1ccc(Oc2ccc(Cl)cc2Cl)cc1	199536604	DUNZOBSEADHZJX-VIFPVBQESA-N	297.185	4.310	0	40	CIAB	
Cc1ccc(C(=O)NCc2ccc3ccccc3c2)c(C)c1	222818471	RYPUOTAQMTWSHA-UHFFFAOYSA-N	289.378	4.387	0	40	CIAB	
COc1cc2ccccc2cc1C(=O)NCC1=CCCCC1	224476430	KVZOWYBMQYXXBM-UHFFFAOYSA-N	295.382	4.079	0	40	CIAB	
Nc1ccc2nc(-c3ccc4c5c(cccc35)CC4)oc2c1	226296076	ROKXJCPVOSYZBS-UHFFFAOYSA-N	286.334	4.329	0	40	CIAB	
Cc1ccnc(Nc2ccc(F)cc2Br)c1	228952012	ORWBFHGFASIZNC-UHFFFAOYSA-N	281.128	4.035	0	40	CIAB	
O=C(c1ccc(Cl)c(F)c1)C(Cl)(Cl)Cl	307662077	XHHYRMKJRWOFKE-UHFFFAOYSA-N	275.921	4.032	0	40	CIAB	
Cc1cc(OCc2ccccc2)ccc1C(=O)[C@@H](C)Cl	382697792	LZCKNAYYXJDSJD-CYBMUJFWSA-N	288.774	4.384	0	40	CIAB	
COc1ccc2cc(C(=O)Cc3cccs3)ccc2c1	575358175	AYQISNZUKVGTRH-UHFFFAOYSA-N	282.364	4.335	0	40	CIAB	
FC(F)(F)c1cccc(N2[C@H]3CC[C@H]2CC(=C2CC2)C3)n1	1775976915	RFFFNCGUSFDKBB-STQMWFEESA-N	294.320	4.322	0	40	CIAB	
CC(C)(C)N(Cc1ccccc1)C(=O)c1cccs1	29359	UFFAKEAYVMDIKL-UHFFFAOYSA-N	273.401	4.189	0	40	CIAB	
CC(C)n1c(Cc2ccccc2)nc2ccccc21	104890	NILSHBFHHILNNV-UHFFFAOYSA-N	250.345	4.208	0	40	CIAB	
Cc1nc(SCc2ccccc2)c2ccsc2n1	1465326	WFBDESOGXYBSLU-UHFFFAOYSA-N	272.398	4.292	0	40	CIAB	
O=C(Oc1ccc(Cl)c2ccccc12)c1ccncc1	3517107	ZWGGCRUYMKIYBP-UHFFFAOYSA-N	283.714	4.107	0	40	CIAB	
CC1=C[C@H](C)[C@](C)([C@H]2O[C@H](C)CC(C)(C)O2)CC1	4027435	SCSBONVORAHFCA-KNCOVGOOSA-N	252.398	4.299	0	40	CIAB	biogenic
Cc1ccc(NC(=O)[C@@H]2C[C@H]2CCC(C)C)cc1C	4358841	DXNAUEXLPBUYIC-GDBMZVCRSA-N	259.393	4.314	0	40	CIAB	
CCCCC[C@@H](C)NC(=O)[C@H](C)Oc1cccc(Cl)c1	5464490	GIBCRBMOULWAPI-OLZOCXBDSA-N	297.826	4.192	0	40	CIAB	
O=C(Nc1nc2ccccc2s1)[C@H]1C[C@H]1c1ccccc1	5604261	DJXHMSNLKGRPGT-STQMWFEESA-N	294.379	4.039	0	40	CIAB	
CCCCOP(=O)(NCc1ccco1)OCCCC	5615072	RMKXFNVQMCSXAY-UHFFFAOYSA-N	289.312	4.111	0	40	CIAB	
CCNCc1cccc(OCc2ccccc2Cl)c1	6497337	IOFBJSYXKBZFTE-UHFFFAOYSA-N	275.779	4.029	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)C(C)(C)c1ccccc1	7970767	LTHSUUHKHBDMKN-UHFFFAOYSA-N	271.335	4.050	0	40	CIAB	
Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(N)n2)cc1	12461960	YCNBQCRJLCKOOL-UHFFFAOYSA-N	295.773	4.355	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)c1ccc2c(c1)CCC2	12971572	SSEYWTCSBXIFKY-UHFFFAOYSA-N	271.747	4.081	0	40	CIAB	
Cc1ccc(OCc2cccc3ccccc23)c(N)c1	14629564	LDMBMNFXSHSVSO-UHFFFAOYSA-N	263.340	4.309	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=S)Nc1ccccc1	16240959	SZZGFNUOIDFQNW-ZDUSSCGKSA-N	270.401	4.043	0	40	CIAB	
Cc1nc2ccccc2nc1-c1ccc2ccccc2n1	16265609	URHZBMSNYWBYSN-UHFFFAOYSA-N	271.323	4.153	0	40	CIAB	
O=C(Nc1ccccc1)O[C@H]1CCCc2ccccc21	16489696	ZZEVCFVKYFCTRV-INIZCTEOSA-N	267.328	4.313	0	40	CIAB	
CC(C)=CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1	23041134	KTTLRAZGTNVTNT-MRXNPFEDSA-N	289.375	4.059	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccc(F)cc2F)C1(C)C	27064120	YRXIRLDWPMNODD-BXUZGUMPSA-N	279.330	4.142	0	40	CIAB	
Clc1snnc1CSc1nc2ccccc2s1	29995057	MRLMVOFSSVWJPE-UHFFFAOYSA-N	299.833	4.094	0	40	CIAB	
O=C(Nc1cccc(OC2CCCC2)c1)c1ccccc1F	31205884	LZCGVHKJGBHDIE-UHFFFAOYSA-N	299.345	4.399	0	40	CIAB	
Cc1cc(Cl)nc(-c2cccc(C(F)(F)F)c2)n1	36755630	XBXJGRDXGJCQCL-UHFFFAOYSA-N	272.657	4.124	0	40	CIAB	
Fc1ccccc1[C@H](c1c[nH]c2ccccc12)N1CCCC1	71704432	BEWRUHNVMGEFQO-LJQANCHMSA-N	294.373	4.492	0	40	CIAB	
CCCCN1CCCC[C@H]1c1ccc(Br)nc1	72211578	HCXUKIAPNVOTKR-ZDUSSCGKSA-N	297.240	4.171	0	40	CIAB	
Cc1cc(Cl)ncc1[C@H]1CCCN1C(=O)OC(C)(C)C	72217838	AIPNFQKJIVUFOI-GFCCVEGCSA-N	296.798	4.115	0	40	CIAB	
Cc1ccc(C(=O)c2cccs2)cc1Br	89064320	MKMQOOZBZSBMJG-UHFFFAOYSA-N	281.174	4.050	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)NCC2=CCCCC2)cc1	223372119	CFYQRFNVOKVKTH-UHFFFAOYSA-N	271.404	4.214	0	40	CIAB	
CCCCNCc1cccn1-c1ccc(Cl)cc1C	223686213	COSNPDFYJPBMHI-UHFFFAOYSA-N	276.811	4.329	0	40	CIAB	
CCOC(=O)c1cc2ccc3ccccc3c2s1	68791	RNHHICBDWVELEF-UHFFFAOYSA-N	256.326	4.231	0	40	CIAB	
COc1ccccc1Nc1cc(C)nc2c(OC)cccc12	107252	NMZYAONXGJVJCW-UHFFFAOYSA-N	294.354	4.304	0	40	CIAB	
COc1cccc2c1C(=O)c1c(C)c(C)c(C)c(C)c1-2	1621788	NNWQZBKXPVQGPA-UHFFFAOYSA-N	266.340	4.140	0	40	CIAB	
O=C(O)[C@@H](Oc1ccc(Cl)cc1)c1ccc(Cl)cc1	1628219	WLCNOYUMWOYEAY-ZDUSSCGKSA-N	297.137	4.198	0	40	CIAB	
CC(C)COP(OCC(C)C)OCC(C)C	1995271	NURJXHUITUPBOD-UHFFFAOYSA-N	250.319	4.231	0	40	CIAB	
Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1	9483471	WVHSZJFSQFIYIB-UHFFFAOYSA-N	284.746	4.382	0	40	CIAB	
CSc1ccccc1C(=O)NCCC1CCCCCC1	13671660	WOFBDOSLKRIOPA-UHFFFAOYSA-N	291.460	4.499	0	40	CIAB	
CCCCC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1	14257881	RZZWAEVYCPUTKH-UHFFFAOYSA-N	293.370	4.359	0	40	CIAB	
O=C(N[C@H]1CCc2ccccc21)c1cc2ccccc2s1	14373356	ZYVKTNFJNOESJV-HNNXBMFYSA-N	293.391	4.319	0	40	CIAB	
Cc1cc(N)ccc1Oc1ccc(F)c(Cl)c1	14630522	FTMVFFOBEJQOKG-UHFFFAOYSA-N	251.688	4.162	0	40	CIAB	
CCOc1cc(CNc2cccc(C)c2)ccc1OC	20085220	AYAAPEYLGJFTGM-UHFFFAOYSA-N	271.360	4.014	0	40	CIAB	
c1ccc2sc(Nc3ccc4c(c3)OCCCO4)nc2c1	20305738	OAVWOGRWZVMMKV-UHFFFAOYSA-N	298.367	4.201	0	40	CIAB	
CCc1ccc(Cl)c(CC)c1NC(=O)C=C(C)C	22896788	QMDIZMLJAAFGKN-UHFFFAOYSA-N	265.784	4.370	0	40	CIAB	
CCCCCC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1	32906427	UWNLBBRHWPCSTK-UHFFFAOYSA-N	296.414	4.364	0	40	CIAB	
COc1ccccc1CN[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	34995475	CGSFXJQDMVYZQK-ZMSDIMECSA-N	273.420	4.144	0	40	CIAB	
CC(C)c1ccc(OCC[C@@H]2CCCCN2)c(Cl)c1	42770782	OFCBIBXBIXTCLI-AWEZNQCLSA-N	281.827	4.374	0	40	CIAB	
COc1ccc(OC)c2c1[C@H]1C=C[C@@H]2[C@]23C=C[C@]12CC=CC3	45028016	ZYPWYOGMGZRBNB-YKLJGAPNSA-N	292.378	4.347	0	40	CIAB	
O=C(Oc1ccc(Cl)c2ccccc12)c1cccnc1	47824372	XNUYIHROMNPLGT-UHFFFAOYSA-N	283.714	4.107	0	40	CIAB	
Cc1cc(SC(C)(C)C)ncc1[C@@H](O)c1ccccc1	72223867	OPNDOLRIGBLPSI-INIZCTEOSA-N	287.428	4.362	0	40	CIAB	
Clc1ccc2[nH]cc(-c3cnc4ccccc4n3)c2c1	77024308	RSEHPZZVSGBCPZ-UHFFFAOYSA-N	279.730	4.432	0	40	CIAB	
CCOc1ccccc1C(=O)c1ccc(C)c(Cl)c1	95916413	WZBIMLSEHXJUMO-UHFFFAOYSA-N	274.747	4.278	0	40	CIAB	
F/C(=C\C(F)(F)F)Oc1ccc(Br)cc1	97439021	CEUJJLSPZMSXRJ-VMPITWQZSA-N	285.034	4.201	0	40	CIAB	
O=C(c1ccc(Cl)cc1)[C@@H]1N=NC[C@H]1c1ccccc1	100340370	OFFITTOITABXEU-LSDHHAIUSA-N	284.746	4.141	0	40	CIAB	
CC(C)c1ccc(C(=O)C[C@@H]2C(=O)Nc3ccccc32)cc1	100717669	XTZKFOYFHGPRJA-INIZCTEOSA-N	293.366	4.119	0	40	CIAB	
C[C@H]1C[C@H](O)[C@H]([C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C[C@H]1C	100770036	UNCFQTHQEXAQIY-YCLXMMFGSA-N	264.453	4.492	0	40	CIAB	
COc1ccc(NCC2CCCC2)cc1C(F)(F)F	199571057	REOGTMMJHYTTPR-UHFFFAOYSA-N	273.298	4.316	0	40	CIAB	
CCc1ccccc1C[C@H](Sc1ccccc1)C(=O)O	225041190	QUUNYVBLNYXGKD-INIZCTEOSA-N	286.396	4.037	0	40	CIAB	
C[C@H](NC(=S)Nc1c(F)cccc1F)c1ccccc1	225280738	YALLSSDALJGOMX-JTQLQIEISA-N	292.354	4.012	0	40	CIAB	
Cc1cccc2cc(C(=O)NCCC3=CCCCC3)oc12	226043739	WGLNMUWDAVDSFY-UHFFFAOYSA-N	283.371	4.362	0	40	CIAB	
CCC[C@@H](C)C(=O)c1ccc(F)c(C(F)(F)F)c1	228485774	IBFIYCNVFDYVOB-MRVPVSSYSA-N	262.246	4.463	0	40	CIAB	
C[C@H]1CCN(C(=O)c2ccc(Oc3ccccc3)o2)C[C@@H]1C	501647758	SRXNKRFXSCYOEI-KBPBESRZSA-N	299.370	4.190	0	40	CIAB	
CCCC(=O)n1c(=S)oc2cc(Cl)ccc21	60005	QYLIYXRWRKKCGN-UHFFFAOYSA-N	255.726	4.057	0	40	CIAB	
CC1=C[C@H](C)C2(COC(CC(C)C)OC2)[C@@H](C)C1	238629	HDDBOZWAVDQKHR-FXQLRMTLSA-N	252.398	4.014	0	40	CIAB	
CC1=Nc2ccccc2Oc2cc(C(F)(F)F)cnc21	1386201	DFGJDDRCZYHRFO-UHFFFAOYSA-N	278.233	4.347	0	40	CIAB	
Cn1c(-c2ccc(Br)cc2)nc2ccccc21	1452877	XPXNKRFZASEACQ-UHFFFAOYSA-N	287.160	4.003	0	40	CIAB	
CC(C)N(Cc1ccccc1)C(=O)c1ccc(Cl)cc1	3156527	AIBQZGWJIFOBLN-UHFFFAOYSA-N	287.790	4.391	0	40	CIAB	
COc1ccc(-c2csc(-c3ccccc3)n2)cc1OC	3325920	BFMAJPJEOXHFGK-UHFFFAOYSA-N	297.379	4.494	0	40	CIAB	
Cc1nc(Cl)c2c(-c3ccccc3)csc2n1	3412899	MHSRBJIRDADQGQ-UHFFFAOYSA-N	260.749	4.320	0	40	CIAB	
CCSC(=O)CCCCCCCCCCCO	4114335	HLIGAHGIIJHVTN-UHFFFAOYSA-N	260.443	4.159	0	40	CIAB	
FC(F)(F)c1cc([C@@H]2CCCN2)cc(C(F)(F)F)c1	4299179	GLIXFTDOFVBSQP-JTQLQIEISA-N	283.215	4.149	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)[C@@H]1[C@H]2CCCCC=C[C@@H]21	4664163	KTFMSXHNTBBWAF-KKUMJFAQSA-N	275.779	4.271	0	40	CIAB	
CCC[C@@H]1O[C@](CC)(c2ccccc2)OC[C@@H]1CC	4748207	KWXJISXASFPTEY-BHYGNILZSA-N	262.393	4.491	0	40	CIAB	
COC(=O)c1ccc(Nc2cc(C)c3ccccc3n2)cc1	5587753	OPUYFJSASIGCMH-UHFFFAOYSA-N	292.338	4.073	0	40	CIAB	
Cc1ccc(C)c(NCC(=O)Nc2ccc(C(C)C)cc2)c1	7952396	ZFRFFVVGZFMNGQ-UHFFFAOYSA-N	296.414	4.477	0	40	CIAB	
Cc1cccc(CNC(=O)CCc2ccc(C(C)C)cc2)c1	10448250	HUXFPUSOFRHPRT-UHFFFAOYSA-N	295.426	4.367	0	40	CIAB	
COc1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1	12137857	BIIYZHMCTNMCHG-UHFFFAOYSA-N	286.718	4.066	0	40	CIAB	
CCc1ccccc1NC(=S)N1CCCc2ccccc21	13839172	CILRXPJVIPDJRN-UHFFFAOYSA-N	296.439	4.399	0	40	CIAB	
N[C@@H](c1ccc(Cl)cc1)c1ccccc1C(F)(F)F	19804075	NEIJJYCDOZLQTH-ZDUSSCGKSA-N	285.696	4.407	0	40	CIAB	
COc1cccc2cc([C@@H](C)NC(=O)CC(C)(C)C)oc12	25139619	OIXGGBANMBORQO-LLVKDONJSA-N	289.375	4.055	0	40	CIAB	
CSc1cc(-c2ccccc2)n(-c2ccccc2)n1	26897006	KUEGNDBTGQMRSE-UHFFFAOYSA-N	266.369	4.261	0	40	CIAB	
O=C(Nc1ccccc1N1CCCCCC1)C1CCCC1	31096938	NVXNMOVLMHUJIG-UHFFFAOYSA-N	286.419	4.196	0	40	CIAB	
CCCc1nc(C)c(C(=O)Nc2cc(C)ccc2C)s1	42791537	DLQOEQZLAXWYPS-UHFFFAOYSA-N	288.416	4.273	0	40	CIAB	
CCc1cccc(C)c1NC(=O)NCc1sccc1C	43155935	IJSAWHPUQCIPGL-UHFFFAOYSA-N	288.416	4.249	0	40	CIAB	
Clc1cc(CN(CC2CCCCC2)C2CC2)ccn1	60320329	SDJRHQHZLWMRFZ-UHFFFAOYSA-N	278.827	4.280	0	40	CIAB	
CCN(C(=O)Nc1cccs1)[C@@H](C)c1cccc(O)c1	69379471	SKHUOIVYAQVGQV-NSHDSACASA-N	290.388	4.069	0	40	CIAB	
Cc1nc(N2CCCCCC2)ccc1C(=O)c1ccccc1	72224570	QVUVVUGRRUZBOE-UHFFFAOYSA-N	294.398	4.001	0	40	CIAB	
Fc1ccc2nc(-c3ccccc3)n(C3CC3)c2c1	76039112	CAAUINVXUFSCAZ-UHFFFAOYSA-N	252.292	4.177	0	40	CIAB	
COc1cc(CNc2ccc(C)c(C)c2)cc(Cl)c1O	76273813	WAFATOBKURQPGY-UHFFFAOYSA-N	291.778	4.283	0	40	CIAB	
CN(C(=O)CCC(C)(C)C)c1nc2ccccc2s1	78053175	KLUQWZYFJPIRLC-UHFFFAOYSA-N	276.405	4.085	0	40	CIAB	
Cc1cc(C(=O)C(F)(F)C(F)(F)F)cc(C)c1Cl	95730885	UGRYBLJYMCJKFU-UHFFFAOYSA-N	286.627	4.337	0	40	CIAB	
Fc1cc(F)cc(COc2ccccc2Br)c1	95915302	HULHQKWYJFIJNG-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
CSc1cccc(C(=O)c2ccc(Cl)cc2)c1	95917222	GDWXWSHJGMNSJZ-UHFFFAOYSA-N	262.761	4.293	0	40	CIAB	
C=Cc1cc(C(F)(F)F)ccc1Br	169795585	DDBIZLOSNUTPPP-UHFFFAOYSA-N	251.045	4.111	0	40	CIAB	
CCOC(=N)c1ccc(C(F)(F)F)cc1C(F)(F)F	228953446	MYSDOCVMURQFMZ-UHFFFAOYSA-N	285.187	4.086	0	40	CIAB	
O=C(c1cccc(Cl)c1Cl)C(F)(F)C(F)(F)F	236201490	FPBFVTQTKMSXJY-UHFFFAOYSA-N	293.018	4.374	0	40	CIAB	
O=C(NC[C@@H]1CCCc2ccccc21)Nc1cccc(F)c1	504191094	OZNXPENAZZUVMT-AWEZNQCLSA-N	298.361	4.067	0	40	CIAB	
CSc1nc(Oc2ccccc2)c2sccc2n1	1398454	RAGBNTYTCJRHHG-UHFFFAOYSA-N	274.370	4.206	0	40	CIAB	
CSC(=S)N(c1ccccc1)c1ccccc1	3239319	BDDKTBSTHXXSPK-UHFFFAOYSA-N	259.399	4.473	0	40	CIAB	
Cc1ccc2c(CC(=O)Nc3ccccc3)coc2c1C	8205551	PNIBJXHHUPJHJY-UHFFFAOYSA-N	279.339	4.231	0	40	CIAB	
Clc1c2c(nc3ccc(Br)cc13)CCC2	11763918	DECUDANGGWKBLH-UHFFFAOYSA-N	282.568	4.139	0	40	CIAB	
Cc1ccc(-c2cc(C(=O)Oc3ccc(F)cc3)no2)cc1	11916408	UBHZGSFKVRZISS-UHFFFAOYSA-N	297.285	4.008	0	40	CIAB	
c1ccc([C@H]2CN(Cc3cccnc3)CC23CCCC3)cc1	12337394	KGFXIUHKCSGYRO-LJQANCHMSA-N	292.426	4.241	0	40	CIAB	
O=C(Nc1cccc(OC2CCCC2)c1)c1cccc(F)c1	12922514	PMMKMRDDKLSAGV-UHFFFAOYSA-N	299.345	4.399	0	40	CIAB	
CCC[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN12	13616301	SIAFWRWRGICNPF-MJGOQNOKSA-N	292.382	4.356	0	40	CIAB	
O=C(c1ccccc1SCc1ccccc1)N1CCCC1	13677292	JWGGCQICUUAPMU-UHFFFAOYSA-N	297.423	4.215	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=S)Nc1ccccc1	16213838	FQIMSTKWWLDSSU-UHFFFAOYSA-N	276.792	4.457	0	40	CIAB	
Cc1ccc(NC2=Nc3ccccc3SC2)cc1	16711848	SYMOJHGEXIMUCF-UHFFFAOYSA-N	254.358	4.243	0	40	CIAB	
CCC[C@@H]1O[P@](=O)(Nc2ccccc2)OC[C@@H]1CC	17284024	PNEHIGUDLJOJPP-PJFSTRORSA-N	283.308	4.448	0	40	CIAB	
Fc1ccc(CNc2ccccc2Br)cc1	19922466	FTQMPOBBUDHKBK-UHFFFAOYSA-N	280.140	4.200	0	40	CIAB	
COc1ccc(Cl)c2sc(NCc3ccco3)nc12	26424196	VRUJPSSVRKICBK-UHFFFAOYSA-N	294.763	4.163	0	40	CIAB	
Cc1ccoc1C(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1	30115558	WPDXKMZGMXLYML-SNVBAGLBSA-N	297.276	4.098	0	40	CIAB	
CC(C)c1nc(CC(=O)NC2CCCCCCC2)cs1	32488343	JXYDFKOJGWZIDP-UHFFFAOYSA-N	294.464	4.038	0	40	CIAB	
Nc1cc(C(=O)O)ccc1Nc1ccc(Cl)c(Cl)c1	37930399	WFHIEUQHWFUNGW-UHFFFAOYSA-N	297.141	4.017	0	40	CIAB	
CCC(CC)N[C@@H](C)c1ccc(Br)s1	38001607	TUCYCOOZVWQETN-QMMMGPOBSA-N	276.243	4.350	0	40	CIAB	
C[C@H](NC(=O)C1CCCC1)c1ccc(C(F)(F)F)cc1	40071848	KHPDBWXWFNPAQG-JTQLQIEISA-N	285.309	4.073	0	40	CIAB	
Clc1cccc(CNc2nc3ccccc3o2)c1	41817306	UPTUDYCSBROORB-UHFFFAOYSA-N	258.708	4.093	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)CNc1ccccc1Cl	49478385	CEHYEDWXBLJBEK-UHFFFAOYSA-N	296.842	4.083	0	40	CIAB	
Cc1ccc(N(C)C(=O)Cc2ccc3ccccc3c2)cc1	58250287	BTXLGBAMRSIDIJ-UHFFFAOYSA-N	289.378	4.354	0	40	CIAB	
CNc1ccc(Cl)cc1C(=O)C1CCCCC1	66351881	SMTHIAYVTVYCMB-UHFFFAOYSA-N	251.757	4.145	0	40	CIAB	
Fc1ccc(F)c(-c2nc3cc(Cl)ccc3[nH]2)c1	70262533	MGJAVHGFRLEZQJ-UHFFFAOYSA-N	264.662	4.162	0	40	CIAB	
Fc1ccccc1[C@@H]1CCN1CCCOc1ccccc1	72308982	MBBFLDQFRFECHN-SFHVURJKSA-N	285.362	4.042	0	40	CIAB	
CCc1ccc(NC(=S)N(C)c2ccc(C)cc2)cc1	72332216	YOKFJALEZUEHFA-UHFFFAOYSA-N	284.428	4.391	0	40	CIAB	
CC(C)(O)CCCN(Cc1ccccc1)Cc1ccccc1	96024856	SSYZDSBPTNIOLY-UHFFFAOYSA-N	297.442	4.240	0	40	CIAB	
CC1=Nc2ccccc2/C1=N\Nc1ccccc1Cl	107849071	SNADLYNABBJMNH-CYVLTUHYSA-N	269.735	4.262	0	40	CIAB	
FC(F)(F)c1cccc(-c2nc(-c3cccs3)no2)c1	141041593	UQBWIVXARVYUGP-UHFFFAOYSA-N	296.273	4.484	0	40	CIAB	
COc1cc2c(cc1C=O)[C@@H](C)CC(C)(C)N2CC(C)C	223185043	JGXIZBJLEVJSCJ-ZDUSSCGKSA-N	289.419	4.256	0	40	CIAB	
CCC[C@@H](c1ccc([C@H](CCC)N(C)C)cc1)N(C)C	255190469	XJUDNOQRBRDKBI-ROUUACIJSA-N	276.468	4.492	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc3conc3c2)cc1C	409197618	KIUDUKHMGPSWIH-UHFFFAOYSA-N	297.383	4.254	0	40	CIAB	
O=C(NCCc1cccc2ccccc12)c1sccc1F	549341014	YRAPVTXAQFOZNU-UHFFFAOYSA-N	299.370	4.013	0	40	CIAB	
CCn1c(-c2ccc(Cl)cc2)csc1=NCC1CC1	575628229	HYRJESYJHBHNFR-UHFFFAOYSA-N	292.835	4.201	0	40	CIAB	
CCSc1nc(SCC)c2c3c([nH]c2n1)CCCC3	98959	ZGOAXABRVQUHGD-UHFFFAOYSA-N	293.461	4.061	0	40	CIAB	
Cc1c(C)c(C)c(C(=O)c2ccc(N)cc2)c(C)c1C	159164	JDZSNGLSNCZMIE-UHFFFAOYSA-N	267.372	4.042	0	40	CIAB	
CC(=O)c1ccc(NC(=O)c2oc3ccccc3c2C)cc1	414663	KEWVIZHPRZZLOC-UHFFFAOYSA-N	293.322	4.196	0	40	CIAB	
O=C1CCCC[C@H]1Sc1ccc2ccccc2c1	1700998	MSDDYIGXBNTCTB-MRXNPFEDSA-N	256.370	4.444	0	40	CIAB	
CCCCc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)cc1	2746931	PKCXZIIGNLTGJK-ZMSDIMECSA-N	271.404	4.404	0	40	CIAB	
CCC(C)(C)NC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3	3357183	BIXSXPOORVBWIT-LBPRGKRZSA-N	298.430	4.211	0	40	CIAB	
O=C(Nc1nc(-c2cccs2)cs1)C1CCCCC1	6334931	DCWNMFKRZDVPEJ-UHFFFAOYSA-N	292.429	4.390	0	40	CIAB	
CC(=O)Nc1ccc(SCc2ccc(C)cc2)cc1	6919787	UFHOVNBDAZAYJQ-UHFFFAOYSA-N	271.385	4.246	0	40	CIAB	
S=C(NCc1ccccc1Cl)c1ccc(Cl)cc1	9188174	IKTNBGFQQQVVDV-UHFFFAOYSA-N	296.222	4.459	0	40	CIAB	
O=C(O)/C(=C/c1cccc(Cl)c1)c1cccs1	11589124	PZSZVSZONHQZQF-DHZHZOJOSA-N	264.733	4.027	0	40	CIAB	
COc1ccc2oc(-c3ccccc3Cl)nc2c1	12858657	IJSUCSUYWZTQFL-UHFFFAOYSA-N	259.692	4.157	0	40	CIAB	
CCOc1ccccc1C(=O)Nc1cccc2c1CCCC2	15302736	VVDBVVJDMBISJZ-UHFFFAOYSA-N	295.382	4.216	0	40	CIAB	
CCCOC(=O)/C=C\c1ccc(OCCC(C)C)cc1	17326036	JWPRLVGNMNVNNY-YFHOEESVSA-N	276.376	4.078	0	40	CIAB	
Cc1c(N)nc2ccccc2c1-c1ccc(Cl)cc1	20506696	AYRRXWBPDNHWAQ-UHFFFAOYSA-N	268.747	4.446	0	40	CIAB	
O=C(C[C@@H]1C=CCC1)Nc1ccc2oc(C3CC3)nc2c1	33214416	ZRHGLBSTOGIVTL-LLVKDONJSA-N	282.343	4.000	0	40	CIAB	
COC(=O)c1sc2ccc3ccccc3c2c1Cl	39408474	OHOGUWDSHRBKSE-UHFFFAOYSA-N	276.744	4.495	0	40	CIAB	
CN(Cc1ccc(Cl)cc1)Cc1nc2ccccc2o1	48355927	OEFBJTPTEMMJGN-UHFFFAOYSA-N	286.762	4.113	0	40	CIAB	
CC(C)(C)Sc1ccc([C@H](N)c2ccccc2)cn1	72225752	FCBYMANJAYDLHQ-OAHLLOKOSA-N	272.417	4.020	0	40	CIAB	
C[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)c1cccc(Cl)c1	75107193	QJFWYFZVQFKSMV-DYVFJYSZSA-N	299.801	4.358	0	40	CIAB	
O=C(c1cc(Br)ccc1F)C1CCCCC1	82726876	WESBKGAJQRACHX-UHFFFAOYSA-N	285.156	4.351	0	40	CIAB	
CCCCc1ccc(C(=O)c2ccc(N(C)C)cc2)cc1	95916142	VACRTSVZMCSHSB-UHFFFAOYSA-N	281.399	4.326	0	40	CIAB	
CCCOc1ccccc1-c1ccc(C(=O)O)c(CCC)n1	257239393	HPCJJNCQSYHLEL-UHFFFAOYSA-N	299.370	4.188	0	40	CIAB	
Fc1ccc(Br)c(COC2CCCC2)c1	389364206	GHEQMZSDIGRTHA-UHFFFAOYSA-N	273.145	4.047	0	40	CIAB	
CC(C)C(=O)c1ccc(Cl)cc1C(F)(F)F	390605302	XJXKASJNPOUQER-UHFFFAOYSA-N	250.647	4.198	0	40	CIAB	
O=[N+]([O-])/C=C/c1ccc(Sc2ccc(Cl)cc2)o1	409075021	WUJDBMXJRRVNCX-BQYQJAHWSA-N	281.720	4.332	0	40	CIAB	
FC(F)Sc1c[nH]c2cccc(Br)c12	1848351071	ZINRKIWDOMXJLG-UHFFFAOYSA-N	278.121	4.245	0	40	CIAB	
O=C(NC1CCCCC1)Oc1ccc2ccccc2c1	1738803	ZYHUWMGJJOBBCF-UHFFFAOYSA-N	269.344	4.261	0	40	CIAB	in-vivo
Cc1cc(C)c2oc(-c3cccs3)cc(=O)c2c1	1788343	ZJNMFKQAACHPFO-UHFFFAOYSA-N	256.326	4.138	0	40	CIAB	
Cc1ccc(C(=O)CCc2cccc(F)c2)cc1C	2517340	VPCMYIIZKZBHPO-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)CCc1c[nH]c2ccccc12	2623961	UXPDFNDBPCWBQR-UHFFFAOYSA-N	296.345	4.187	0	40	CIAB	
CC(=O)c1cccc(NC(=O)[C@H](C)Sc2ccccc2)c1	2627753	GCONFWWWRFZKEY-ZDUSSCGKSA-N	299.395	4.009	0	40	CIAB	
Cc1cc(NCc2ccccc2)nc(-c2ccccc2)n1	3141482	CHKLDTRUXXXZKS-UHFFFAOYSA-N	275.355	4.064	0	40	CIAB	
O=C(NCc1ccc(Cl)cc1Cl)c1cccc(F)c1	3603141	WPGOBBXOJDUQBC-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
C[C@@H]1C(O)[C@H](C)[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	4119596	TUHNPNHADQMPAJ-GCTVEYNFSA-N	295.426	4.048	0	40	CIAB	
CCCC[C@@H](CC)CSc1nc2cccnc2[nH]1	4575070	HESQSDPAOFTSBX-LLVKDONJSA-N	263.410	4.266	0	40	CIAB	
CSc1ncccc1C(=O)Nc1cccc(Cl)c1C	6946013	KQDYLVIRKIKSTJ-UHFFFAOYSA-N	292.791	4.018	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc(Cl)o2)c(C)c1	12853165	NNGXMIFQXLGXEJ-UHFFFAOYSA-N	263.724	4.111	0	40	CIAB	
O=C(Nc1nc(-c2cccs2)cs1)[C@@H]1CC=CCC1	12923158	LQKWJYJPCPYZTC-SNVBAGLBSA-N	290.413	4.166	0	40	CIAB	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@]43C)[C@H]1CCC2=O	13783503	RAJWOBJTTGJROA-HXQQWTIJSA-N	288.431	4.167	0	40	CIAB	
CC(C)Oc1cccc(NC(=O)/C=C/c2ccccc2)c1	14796272	GDLKNLRXJPKWBA-VAWYXSNFSA-N	281.355	4.126	0	40	CIAB	
Brc1cccc(OCC2CCCCC2)c1	19979041	IQHGSXJTKWEMQP-UHFFFAOYSA-N	269.182	4.408	0	40	CIAB	
Cc1ccc(CN(C)C(=O)CCSc2ccccc2)cc1	20460040	VZOWECIBPOYKPF-UHFFFAOYSA-N	299.439	4.136	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)Cc2cc(C)ccc2C)c(C)c1	30854091	CEJLOZDZUQJHAC-QGZVFWFLSA-N	295.426	4.340	0	40	CIAB	
CCc1ccccc1O[C@H](C)C(=O)Nc1c(C)cccc1C	30871294	VFAVSBMFZOIRPM-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
Cc1cc2cc(NC(=O)c3sccc3C)ccc2[nH]1	32818527	PUZXZDJOBVZURV-UHFFFAOYSA-N	270.357	4.099	0	40	CIAB	
Fc1ccc(CNc2ncnc3ccc(Cl)cc23)cc1	32905145	BYPNYZMNWXUQKZ-UHFFFAOYSA-N	287.725	4.034	0	40	CIAB	
CSCCC(=O)N[C@H](CC(C)(C)C)c1ccc(F)cc1	40122594	KDFWGUGBHFNACB-CQSZACIVSA-N	297.439	4.172	0	40	CIAB	
c1ccc(CN(Cc2cccnc2)Cc2cccs2)cc1	72398311	QSWBGKDWNZKROY-UHFFFAOYSA-N	294.423	4.346	0	40	CIAB	
Cc1cc2[nH]c(-c3ccc(F)cc3)nc2cc1Cl	73638956	LXQADOYWPVDKMR-UHFFFAOYSA-N	260.699	4.331	0	40	CIAB	
Cc1cccc(-c2nc(Cl)cc(-c3cccnc3)n2)c1	78401331	ZFMHXQNEPAJREQ-UHFFFAOYSA-N	281.746	4.167	0	40	CIAB	
Cc1ccc(C)c(C(=O)c2cccc(F)c2Cl)c1	95916825	HTHLVNSHELCUGM-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
COC[C@@H](N[C@H](C)c1ccc(SC)cc1)c1ccco1	96478943	NWBMATQNYHJGNA-IUODEOHRSA-N	291.416	4.040	0	40	CIAB	
C[C@H](Nc1cccc(C(N)=O)c1)c1ccc2ccccc2c1	97151480	ZPNOEXZNJIXPRI-ZDUSSCGKSA-N	290.366	4.112	0	40	CIAB	
CC(C)(COc1cccc(Br)c1)C(F)(F)F	207756549	MOMQSJSCZSPLBJ-UHFFFAOYSA-N	297.114	4.416	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)Cc1ccc(C)c(C)c1	224239506	MLOYFQZDVWLNNL-INIZCTEOSA-N	275.436	4.179	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)[C@H](C)Oc1ccc(C)cc1	224268572	NNKSYAAZKKLFTM-JKSUJKDBSA-N	291.435	4.095	0	40	CIAB	
CCCOC(=O)c1cc(N)ccc1Nc1ccc(CC)cc1	225466635	UNSSUMJYDPHZKW-UHFFFAOYSA-N	298.386	4.142	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2cc(C)c(C)cc2C)c1	225638417	VEMHBXKZBRZXRN-UHFFFAOYSA-N	267.372	4.481	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(C)c(C)cc2C)cc1C	225638529	ISHKDYXAJBLVES-UHFFFAOYSA-N	267.372	4.481	0	40	CIAB	
COc1cccc2cc(C(=O)Nc3ccc(F)c(C)c3)oc12	408566986	CBTOMRUXZWJAFS-UHFFFAOYSA-N	299.301	4.141	0	40	CIAB	
Clc1ccc(OCOc2ccc(Cl)cc2)cc1	167731	COVKSLBAQCJQMS-UHFFFAOYSA-N	269.127	4.409	0	40	CIAB	
COc1cccc(C(=O)Nc2ccc3ccccc3c2)c1	361834	KBELRLPFPRQSNA-UHFFFAOYSA-N	277.323	4.101	0	40	CIAB	
O=C(Cc1ccccc1)c1csc2ccccc12	2578748	ZRBKQGPAFXOPNN-UHFFFAOYSA-N	252.338	4.327	0	40	CIAB	
Cc1sc2ncnc(OCc3cccc(F)c3)c2c1C	3293570	AMSUJYRZICPRMS-UHFFFAOYSA-N	288.347	4.026	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)C1(c2ccccc2)CC1	3428228	JMXWSEBAQAQWDQ-UHFFFAOYSA-N	285.774	4.319	0	40	CIAB	
Cc1cccc(C(=O)Nc2cccc(Cl)c2)c1C	3448888	ZUKNWYNRNYEMMT-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
C[C@@H]1N[C@H]2CC(C)(C)CC[C@@H]2c2c1[nH]c1ccccc21	4023361	GAYOPOORDLRTFT-WHOFXGATSA-N	268.404	4.494	0	40	CIAB	
CC(C)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1	5034269	BXMVGBSAKIUXKC-UHFFFAOYSA-N	293.366	4.225	0	40	CIAB	
CCCCCC(=O)Nc1cccc(NC(=O)CCCC)c1	6397074	RXOPEZFJGBZFCI-UHFFFAOYSA-N	290.407	4.334	0	40	CIAB	
O=C(c1cc2c(Cl)cccc2s1)N1CCCCC1	8921635	JOCCIYSNZUSFKB-UHFFFAOYSA-N	279.792	4.181	0	40	CIAB	
COc1ccc(NC(=O)Nc2ccc(C)cc2)cc1Cl	18177907	DXURLHWNJRDQMF-UHFFFAOYSA-N	290.750	4.301	0	40	CIAB	
Nc1ccc2nc(-c3cccc(Cl)c3Cl)oc2c1	20424014	FBRIWEFILFPRCM-UHFFFAOYSA-N	279.126	4.384	0	40	CIAB	
c1csc(CCNc2nc3ccccc3s2)c1	21012640	GNYMSQXPHIFSAL-UHFFFAOYSA-N	260.387	4.012	0	40	CIAB	
Clc1cc(-c2nc(-c3ccccc3Cl)no2)ccn1	22120453	NKCQYRBUSCZEAW-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
CSc1nnc(S[C@@H](C)c2ccc(F)cc2)s1	40158980	ZSXLIGMYIFQMPT-ZETCQYMHSA-N	286.422	4.252	0	40	CIAB	
Clc1nc2ccccc2nc1-c1c[nH]c2ccccc12	44029825	DPOWLBZLTOWBQN-UHFFFAOYSA-N	279.730	4.432	0	40	CIAB	
Fc1cccc(-c2ncc(C(F)(F)F)cc2F)c1	47204589	GGVKSGGICLJFEY-UHFFFAOYSA-N	259.177	4.046	0	40	CIAB	
CC(C)N(Cc1ccccc1)C(=O)c1cc(F)cc(F)c1	47338976	JQCQYEPHRMNIJH-UHFFFAOYSA-N	289.325	4.016	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cc(F)ccc2C)cc1C	51354180	XBSRNHYBOJRRJK-UHFFFAOYSA-N	272.323	4.395	0	40	CIAB	
Cc1cccc(C=O)c1OCc1ccccc1Cl	95095116	VVEUAWFUXVLKFA-UHFFFAOYSA-N	260.720	4.040	0	40	CIAB	
COc1ccc(CC(=O)c2ccc(OC(C)(C)C)cc2)cc1	95916122	IEXWFBWRQMRTQX-UHFFFAOYSA-N	298.382	4.298	0	40	CIAB	
Cc1ccc(C(=O)c2c(F)cccc2Cl)cc1F	95916947	MCSNISBDKFLLIT-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)c2ccccc2)cc1C	96318513	YHUOBMOXYVAMLP-AWEZNQCLSA-N	253.345	4.046	0	40	CIAB	
C[C@@]12CCC[C@H]1[C@@H]1CC(=O)[C@@]3(O)CCCC[C@]3(C)[C@H]1CC2	118928528	HHNSUTMKQLCOSH-NLQHDTCZSA-N	290.447	4.103	0	40	CIAB	
O[C@H](c1ccccc1)c1ccc2c(c1)Cc1ccccc1-2	201172023	UYPLADHILRHOLU-HXUWFJFHSA-N	272.347	4.340	0	40	CIAB	
CCCOC(=O)c1cc(N)ccc1Nc1ccc(C)cc1C	225464300	ABPVQWKFVOXWOM-UHFFFAOYSA-N	298.386	4.196	0	40	CIAB	
CNc1ccc2oc(-c3cccc(Cl)c3)nc2c1	226270242	WKOIJFFYAXKVMN-UHFFFAOYSA-N	258.708	4.190	0	40	CIAB	
CCCCOc1cccc(C(=O)Nc2ccc(C)cc2N)c1	226349382	UCFAYXVEFIVTLR-UHFFFAOYSA-N	298.386	4.008	0	40	CIAB	
O=C(O)c1sc2c(C(F)(F)F)ccc(F)c2c1Cl	228938190	JZLXWKPLFVZKAE-UHFFFAOYSA-N	298.644	4.411	0	40	CIAB	
Cc1cc(C)cc(OC(=O)c2c(C)cc(C)cc2C)c1	129717	RENUVPZVFQDKNK-UHFFFAOYSA-N	268.356	4.448	0	40	CIAB	
Cc1ccc2ccccc2c1NC(=O)CNC1CCCCC1	411585	UEQQXOGLXHJXGE-UHFFFAOYSA-N	296.414	4.009	0	40	CIAB	
CC[C@@H](C)NC(=O)[C@H](Sc1ccccc1)c1ccccc1	484446	QKVHXYWVAUAHEO-RHSMWYFYSA-N	299.439	4.435	0	40	CIAB	
Cc1ccc(OCC(=O)Nc2ccc(C(C)C)cc2)c(C)c1	577622	ZNJJFLIQJSMQMY-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
CC[C@@H]1CCCCN1C(=O)/C=C/c1ccccc1Cl	862281	UMBNLDGZSRMLOD-PLSXKVAHSA-N	277.795	4.144	0	40	CIAB	
CCC[C@H](C)C(=O)Nc1cccc(C(F)(F)F)c1	2168708	HZSKDVJCJDLPLQ-VIFPVBQESA-N	259.271	4.080	0	40	CIAB	in-vitro
Cc1ccc(-c2nnc(Cl)c3ccccc23)cc1	3160374	SBSCJEDEQMLKJY-UHFFFAOYSA-N	254.720	4.259	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1C	3482704	UKZABDPKHVPAQQ-UHFFFAOYSA-N	283.371	4.343	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)Cc1ccccc1F	3592095	BHOPLCBDNCQJCD-UHFFFAOYSA-N	285.362	4.439	0	40	CIAB	
CCCC(CCC)C(=O)Nc1ccc(C(C)=O)cc1	3619222	PBMAMEVDIRQQJN-UHFFFAOYSA-N	261.365	4.044	0	40	CIAB	
CC(c1ccccc1)(c1ccccc1)c1ccncc1	4051658	CJQGILPQYWJLHC-UHFFFAOYSA-N	259.352	4.436	0	40	CIAB	
Cc1cccc([C@H](O)c2ccc(C(C)(C)C)cc2)c1	4242261	WDIULMGINADYRO-QGZVFWFLSA-N	254.373	4.374	0	40	CIAB	
CN(Cc1ccccc1)c1csc2ccc(F)cc2c1=O	5202697	OQBBUOUHCYUTDA-UHFFFAOYSA-N	299.370	4.037	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)c1cc2ccccc2o1	5617657	VBYVPOJEIPFUHI-UHFFFAOYSA-N	269.275	4.133	0	40	CIAB	
CCOc1ccc(-c2nc(NC3CC3)sc2C)cc1	7274731	QVKYNRJZAYRSKV-UHFFFAOYSA-N	274.389	4.092	0	40	CIAB	
Cc1cccc(NC(=O)C(C)(C)c2ccccc2)c1C	7610015	DNTRWYOJMHZUGC-UHFFFAOYSA-N	267.372	4.220	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)[C@H]1Cc2ccccc2O1	9514781	ODZCRWMPMOKNND-QGZVFWFLSA-N	295.382	4.061	0	40	CIAB	
Cc1cc(C)cc(C(=O)N[C@@H](c2ccccc2)C2CC2)c1	11204035	JRXIVVGHRBLMPA-SFHVURJKSA-N	279.383	4.185	0	40	CIAB	
CCCNC(=O)N(C)[C@@H](C)c1ccc(Cl)cc1Cl	12972439	VUJWSTOUFSBMFA-VIFPVBQESA-N	289.206	4.106	0	40	CIAB	
Cc1ccccc1NC(=O)CCc1ccc([C@H]2C[C@@H]2C)o1	14094531	BBUBBBJKDLSDND-ZFWWWQNUSA-N	283.371	4.283	0	40	CIAB	
C[C@H](NCc1cccnc1)c1cccc2ccccc12	20140733	NNWOAKJUJDCVDK-AWEZNQCLSA-N	262.356	4.086	0	40	CIAB	
CCOc1ccc(O[C@H](C)c2nc3ccccc3[nH]2)cc1	21658831	ICAJXQRAVRVKJJ-GFCCVEGCSA-N	282.343	4.102	0	40	CIAB	
C[C@@]1(C(=O)Nc2ccc(F)c(Cl)c2)CC1(Cl)Cl	33028040	HOSFJSPJPJTKIW-JTQLQIEISA-N	296.556	4.002	0	40	CIAB	
Fc1ccc(-c2ncc(C(F)(F)F)cc2F)cc1	47204590	FUVJYDMAWKZQEB-UHFFFAOYSA-N	259.177	4.046	0	40	CIAB	
CC[C@H](O)c1ccc(SC2CCCCC2)nc1C	72224880	OVJSFKURZUBXRW-AWEZNQCLSA-N	265.422	4.258	0	40	CIAB	
O=C(NCc1ccc(F)c(Cl)c1)c1cccc(Cl)c1	72331433	QOXQWYJKODTHEP-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
CCC1CCC(N(C(=O)[C@@H]2CC=CCC2)C2CC2)CC1	84735451	LOSJVLSZGQTIRC-HWOWSKLDSA-N	275.436	4.303	0	40	CIAB	
C[C@@H](SCC1CCOCC1)c1ncc(C(C)(C)C)o1	85228697	OFAMXICMLZLOSD-LLVKDONJSA-N	283.437	4.193	0	40	CIAB	
Fc1cccc(COc2cc(F)ccc2Br)c1	89064195	MNXFZVDXAUCOPU-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
CCCCCOc1ccc(Br)cc1OC	95915455	WAMLXMFKQMTWHD-UHFFFAOYSA-N	273.170	4.027	0	40	CIAB	
Brc1cccc(N2CCc3ccccc32)c1	95915546	GYLPMIXTZDKVBG-UHFFFAOYSA-N	274.161	4.143	0	40	CIAB	
CC1=C[C@H](C)[C@H]2CO[C@H](CCc3ccccc3)[C@H]1[C@@H]2C	102527040	UVNGGCOBGXQNNU-RSACRBQFSA-N	270.416	4.483	0	40	CIAB	
Cc1cc(C)c([C@@H](C)NC(=O)C2CCCCC2)cc1C	223455573	QYWUOFRMRRZSEQ-OAHLLOKOSA-N	273.420	4.369	0	40	CIAB	
CC(C)CN[C@@H](C)c1cccc(OC2CCCC2)c1	225164206	ZGYDDAXTPYHCKE-AWEZNQCLSA-N	261.409	4.315	0	40	CIAB	
Cc1nc(NCc2ccccc2)c2ccccc2c1C	225748125	UHZCDDPRCAWHAD-UHFFFAOYSA-N	262.356	4.464	0	40	CIAB	
CC[C@@H](C)N1c2cc(OC)c(C=O)cc2[C@H](C)CC1(C)C	260624928	WWDAKQILVKYZDP-CHWSQXEVSA-N	289.419	4.398	0	40	CIAB	
COc1ccc2c3c(ccc2c1)[C@@H]1CCC(=O)[C@]1(C)CC3	403851	LAFFTPKGTZPBMG-PKOBYXMFSA-N	280.367	4.247	0	40	CIAB	biogenic
CCc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1	430488	MUGZIMVSOKLNFY-UHFFFAOYSA-N	264.328	4.274	0	40	CIAB	
c1ccc(-c2nc3scc(-c4ccccc4)n3n2)cc1	1447516	PVNJWPQDFIUTJH-UHFFFAOYSA-N	277.352	4.125	0	40	CIAB	
CC(C)CCc1c(Cl)nc(Cl)nc1Cl	1598229	YLMRYOCDUSEBFI-UHFFFAOYSA-N	253.560	4.025	0	40	CIAB	
O=C(Nc1ccccc1F)C1(c2ccccc2)CCCC1	2512607	BQICHUCLHBMNJX-UHFFFAOYSA-N	283.346	4.276	0	40	CIAB	
COc1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	3205599	XKXZZXSEBTYSBL-UHFFFAOYSA-N	297.137	4.221	0	40	CIAB	
Clc1ccc(NCc2nnc(-c3ccccc3)o2)cc1	4538987	RNYSYSZSPALJCQ-UHFFFAOYSA-N	285.734	4.002	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=S)Nc1ccccc1	5553469	IVPQTWIROVRKDQ-UHFFFAOYSA-N	276.792	4.457	0	40	CIAB	
Cc1cccc(NC(=O)[C@H](C)Sc2ccccc2)c1	5873144	DSFGTCWQUUTSNC-ZDUSSCGKSA-N	271.385	4.114	0	40	CIAB	
CCc1ccc(N[C@H](C)c2nnc(-c3ccccc3)o2)cc1	9220361	PIYVCQCOLFDWJZ-CYBMUJFWSA-N	293.370	4.472	0	40	CIAB	
Nc1cc(Br)ccc1Oc1cccc(Cl)c1	14630980	ICWMHSIRQZRTEJ-UHFFFAOYSA-N	298.567	4.477	0	40	CIAB	
c1csc(-c2cn3c(n2)sc2ccccc23)c1	19797300	UIAWUVKZYJYKNT-UHFFFAOYSA-N	256.355	4.278	0	40	CIAB	
CC(C)(C)C(=O)N1CCC[C@@H]1c1nc2ccccc2s1	33325939	JHKNFVKAERVTIB-GFCCVEGCSA-N	288.416	4.006	0	40	CIAB	
CCOc1cccc(CNCc2ccc([C@@H]3C[C@@H]3C)o2)c1	37505667	HGOCTQLFKYZQJE-SUMWQHHRSA-N	285.387	4.092	0	40	CIAB	
CCCCNc1ccc([C@H]2CCCCN2CC(C)C)cn1	72213681	WKPZWMOYZWNUCB-QGZVFWFLSA-N	289.467	4.477	0	40	CIAB	
COc1ccc(NC(=O)N2C[C@@H](C)CC[C@@H]2C)c(Cl)c1	89922711	DHOWORQHPMKXQK-QWRGUYRKSA-N	296.798	4.001	0	40	CIAB	
O=C(c1cc(F)cc(Cl)c1)c1c(F)cc(F)cc1F	95916219	SKYICMBRPCMTNO-UHFFFAOYSA-N	288.627	4.127	0	40	CIAB	
Cc1ccc(/C=C/C(=O)NCCc2ccc(Cl)cc2)cc1	96621826	DBYFIVZJOGZQKA-DHZHZOJOSA-N	299.801	4.021	0	40	CIAB	
Cc1noc2c1[C@@H](C(C)C)C1=C(O)CC(C)(C)CC1=N2	102743055	JOWQBOMGKPCXNM-GFCCVEGCSA-N	274.364	4.441	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(Cl)cc2C)c(C)c1	222544448	YZVDPEDUHFRBSY-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
Cc1cccc(Nc2ccc(C(=O)OC(C)C)cc2N)c1C	225417838	VGPJNVMTORQQMZ-UHFFFAOYSA-N	298.386	4.194	0	40	CIAB	
Cc1ccc(CN(C)C(=O)c2ccc3c(c2)CCCC3)cc1	225630660	YTEHHCPFVNOHSF-UHFFFAOYSA-N	293.410	4.146	0	40	CIAB	
Nc1ccc2oc(-c3ccc4c5c(cccc35)CC4)nc2c1	226296020	IHIUFMUDXMBOGR-UHFFFAOYSA-N	286.334	4.329	0	40	CIAB	
Cc1[nH]c2ccccc2c1Sc1ccccc1N	71972	XAVILKQHFACHCL-UHFFFAOYSA-N	254.358	4.210	0	40	CIAB	
Clc1ccc(CNC2=Nc3ccccc3CS2)cc1	74144	RLZINRKDFUDZLH-UHFFFAOYSA-N	288.803	4.364	0	40	CIAB	
CCCC(=O)Nc1ccc(-c2cn3cccc(C)c3n2)cc1	79482	NQBVOUGQJBQVNG-UHFFFAOYSA-N	293.370	4.048	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@H](C)Oc2ccc(C)cc2C)c1	365071	HVAVMZJBQQIUGH-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
OCc1c(-c2ccccc2)c(-c2ccccc2)c2n1CCC2	1580423	OXRBCIFDEACSSY-UHFFFAOYSA-N	289.378	4.261	0	40	CIAB	
CNCC/C=C1\c2ccccc2CSc2ccccc21	2040293	FTELXJYVTOFJAI-MHWRWJLKSA-N	281.424	4.334	0	40	CIAB	in-vitro
O=C(CCc1cc(F)cc(Cl)c1)c1ccccc1F	2517762	QJVXOMWOMCBZMB-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
Cc1ccc(C)c(NC(=S)NC2CCCCCC2)c1	2779239	ZZOTZLUJYSRZOK-UHFFFAOYSA-N	276.449	4.313	0	40	CIAB	
Fc1ccccc1-c1csc(-c2cccnc2)n1	3229788	QPXHSYPTGNIYEE-UHFFFAOYSA-N	256.305	4.011	0	40	CIAB	
Cc1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1C	3482243	ZDGOJLYXHGEPIY-UHFFFAOYSA-N	295.716	4.487	0	40	CIAB	
Cc1ccsc1C(=O)Nc1ccc(Cl)cc1F	6388089	FQNZPYZGXXSMDE-UHFFFAOYSA-N	269.728	4.101	0	40	CIAB	
N=C(S)c1ccc([C@@H]2Nc3ccc(Cl)cc3N2)cc1	6512655	VMYFUMRTBMJLIH-CQSZACIVSA-N	289.791	4.131	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc(Cl)nc2)c(Cl)c1	14669471	NWTQHMPRIRZPOF-UHFFFAOYSA-N	295.169	4.258	0	40	CIAB	
Fc1ccc(NC(=S)Nc2ccccc2F)c(Cl)c1	16221507	VCQAJUXHYDLDBD-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
CC(C)[C@H](C)N[C@@H](C)c1ccccc1Br	20523199	XJAPQHHCMRESGA-QWRGUYRKSA-N	270.214	4.144	0	40	CIAB	
O=c1c2c(-c3ccccc3)csc2ncn1C1CCCC1	21790176	HQXYOIURVRFARR-UHFFFAOYSA-N	296.395	4.240	0	40	CIAB	
CCOc1ccc([C@H](C)Nc2nc3ccccc3o2)cc1	24969031	WAYIGTTZACVKAZ-LBPRGKRZSA-N	282.343	4.400	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2cccc(Cl)c2)c(C)c1	30873954	XWZSHJSENFJKDS-CYBMUJFWSA-N	287.790	4.448	0	40	CIAB	
CC1(C)C[C@@H](NCC[C@@H](c2ccco2)C(C)(C)C)CCO1	32092937	TWMBUKLLCOVEES-GJZGRUSLSA-N	293.451	4.347	0	40	CIAB	
CC(C)N[C@H](C)c1cc(F)c(Cl)cc1Cl	35045299	IJLALMYHOYKSHW-SSDOTTSWSA-N	250.144	4.192	0	40	CIAB	
COc1ccc(CN[C@H](CC(C)C)c2ccccc2)cc1O	60844264	RZLBLFLBDQFPGF-QGZVFWFLSA-N	299.414	4.278	0	40	CIAB	
Cc1csc(SCCO[C@H]2CCCC[C@H]2C)n1	62581873	ZEAHWDOLARCZER-PWSUYJOCSA-N	271.451	4.139	0	40	CIAB	
CC(C)N1CCCC[C@@H]1c1cccnc1N1CCCCC1	72216122	LXQLABSPZRMEFM-QGZVFWFLSA-N	287.451	4.007	0	40	CIAB	
Clc1ccc(Br)c(CNC2CCCC2)c1	85219866	INLSKHHXISHQLB-UHFFFAOYSA-N	288.616	4.135	0	40	CIAB	
CC(C)c1ccc(-c2cc(-c3ccncc3)[nH]n2)cc1	95094758	HYQMZMDNCKBLFE-UHFFFAOYSA-N	263.344	4.262	0	40	CIAB	
O=C1Nc2cc(Cl)ccc2/C1=C\c1ccccc1Cl	573357	RDPJUBCBCKLMMV-KPKJPENVSA-N	290.149	4.486	0	40	CIAB	
Cc1nc(-c2cc(-c3ccc(Cl)cc3)no2)cs1	1383211	CQUOFMNFVXOURX-UHFFFAOYSA-N	276.748	4.427	0	40	CIAB	
CCCN(CCC)[C@H](C)[C@@H](O)c1cccc2ccccc12	1706361	CXMTVNQGSKMABJ-DNVCBOLYSA-N	285.431	4.384	0	40	CIAB	
OCCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	2509761	ODXXRJUWIQJJJX-UHFFFAOYSA-N	297.181	4.107	0	40	CIAB	in-vitro
COC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1	2773104	FMMNAJMLGXUCOX-UHFFFAOYSA-N	298.367	4.450	0	40	CIAB	
CC1=C[C@@H](C)[C@H](COC(=O)Nc2ccccc2)[C@H](C)C1	4021549	WRTSBCJINMXFGX-FMKPAKJESA-N	273.376	4.474	0	40	CIAB	
CCCCNC(=O)CC(c1ccccc1)c1ccccc1	4144741	BDZJUTQZOSPQSP-UHFFFAOYSA-N	281.399	4.125	0	40	CIAB	
Cc1cccc(N2C(=O)S/C(=C/c3ccccc3)C2=O)c1	4714307	VZRQTHVFFGQCTE-RVDMUPIBSA-N	295.363	4.236	0	40	CIAB	
O=C(CCN1CC[C@@H]2CC[C@@H](C2)C1)c1ccc(Cl)cc1	4934798	YPHYXDGRYXETJL-KBPBESRZSA-N	291.822	4.035	0	40	CIAB	
Cc1ccc(CSCC(=O)Nc2cc(C)ccc2C)cc1	7608183	HONCCIZXZRGIKG-UHFFFAOYSA-N	299.439	4.484	0	40	CIAB	
Cc1cccc(N[C@@H](C)c2nnc(-c3ccccc3)o2)c1	9603028	PSDLRVQVPGYNNG-ZDUSSCGKSA-N	279.343	4.218	0	40	CIAB	
Cc1ccc(OCc2ccc(F)cc2)c2c1[C@H](C)CC2=O	11052816	LIVDPCADQHJTSE-GFCCVEGCSA-N	284.330	4.403	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc3c(c2)CCC3)c(C)c1	12867468	IEOCNNAFQXZJDJ-UHFFFAOYSA-N	279.383	4.353	0	40	CIAB	
CC[C@H](C)O[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1	19799761	NWCBKPUVAZMPLG-IFXJQAMLSA-N	295.382	4.156	0	40	CIAB	
CC(C)c1ccc(CNCCc2ccccc2)cc1	21516248	APVYMACHGZAFQY-UHFFFAOYSA-N	253.389	4.142	0	40	CIAB	
O=C(O)c1cc(F)ccc1-c1cccc(C(F)(F)F)c1	21950538	WRUQSRMFAFFBOQ-UHFFFAOYSA-N	284.208	4.210	0	40	CIAB	
Cc1noc(C)c1CNc1ccccc1CCC(F)(F)F	89118755	DWKMJJIHUBSWLY-UHFFFAOYSA-N	298.308	4.398	0	40	CIAB	
Cc1ccccc1COc1ccc(Br)cc1F	95915330	UFVYRGADZPMJEM-UHFFFAOYSA-N	295.151	4.476	0	40	CIAB	
CC1(C)CCN(C(=O)c2cccc(F)c2)c2ccccc21	96100833	CJOYBWPKKMGDDR-UHFFFAOYSA-N	283.346	4.154	0	40	CIAB	
Clc1ccc(Cc2ncc(-c3cccs3)[nH]2)cc1	205250594	YWGTVYIXLJQSNX-UHFFFAOYSA-N	274.776	4.382	0	40	CIAB	
CC(C)(C)c1ccc(NC(=O)N2[C@H]3C=CC[C@H]2CC3)cc1	208025691	WINHXBFUGNANMP-HOTGVXAUSA-N	284.403	4.309	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)[C@H](C)Sc1ccccc1	223409612	RPBUNNDRJQLIDS-GJZGRUSLSA-N	293.476	4.500	0	40	CIAB	
CCN(CCCC(=O)O)c1ccccc1Oc1ccccc1	225006552	XJYQXZZAWYYOMT-UHFFFAOYSA-N	299.370	4.170	0	40	CIAB	
CCOc1cccc(NC(=S)NC(C(C)C)C(C)C)c1	225327680	LHDDCPRTIIMOEH-UHFFFAOYSA-N	294.464	4.052	0	40	CIAB	
Cc1ccc(C2=NN[C@]3(C[C@H]4C[C@H]3[C@H]3CCC[C@H]34)S2)cc1	253565359	HQLRKYYGUPFETA-AAEZLKGMSA-N	298.455	4.145	0	40	CIAB	
O=C(O)C1(c2cc(Cl)cc(C(F)(F)F)c2)CCCC1	259414214	JVMXLBHEKGWMHD-UHFFFAOYSA-N	292.684	4.255	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)CCCCBr	394615561	KNCIQRATEQBAHP-UHFFFAOYSA-N	289.600	4.396	0	40	CIAB	
CC(C)(COCC(C)(C)C(F)(F)F)C(F)(F)F	1083806409	VHQXBGMYHLBMRO-UHFFFAOYSA-N	266.225	4.180	0	40	CIAB	
Cc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1	988473	MGUJPNBADSXKKA-UHFFFAOYSA-N	271.385	4.188	0	40	CIAB	
Cc1cc(OC(=O)NC2CCCCC2)cc(C)c1Cl	1739933	TYRCQYUSRRSMAD-UHFFFAOYSA-N	281.783	4.378	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1ccc(Cl)cc1	2181351	WCQSENGNTVLFDR-LBPRGKRZSA-N	267.800	4.286	0	40	CIAB	
COc1ccccc1CCC(=O)c1cccc(Cl)c1	2516457	ITAFEKRNGHDAPF-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
COc1cccc(C(=O)CCc2cc(F)cc(Cl)c2)c1	2517736	LSTJAQXGKCPFLQ-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1O	2584369	SJOXEWUZWQYCGL-WOSRLPQWSA-N	276.376	4.010	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)Cc1cccs1	3341142	JMHJEKRAKIRWFG-UHFFFAOYSA-N	273.401	4.361	0	40	CIAB	
CC(=O)c1ccc(NC(=S)Nc2cccc(C)c2C)cc1	3504211	ZJCIZRDOQUHERQ-UHFFFAOYSA-N	298.411	4.315	0	40	CIAB	
CCN(CC)CCO/C(=C1\C2C[C@@H]3C1[C@@H]3C2)c1ccccc1	4214521	XXFPAPPEFJYBHA-YAKIGJDCSA-N	297.442	4.042	0	40	CIAB	in-man
CCCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1	4296108	JEUYEMOCQMDFLQ-UHFFFAOYSA-N	295.342	4.019	0	40	CIAB	
Nc1ccc(SC23CC4CC(CC(C4)C2)C3)cc1	4824016	HPAYYLFYRXTNJK-UHFFFAOYSA-N	259.418	4.330	0	40	CIAB	
CSc1ccccc1COC(=O)Nc1ccccc1C	5421757	WAHIYHSQOFXQQM-UHFFFAOYSA-N	287.384	4.466	0	40	CIAB	
O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CC=CCC1	7971011	UZXWZKAKVUVDKS-JTQLQIEISA-N	269.266	4.000	0	40	CIAB	
COc1cccc(CNc2cc(Cl)ccc2C)c1	19995304	FTVUAPYUNFTJCK-UHFFFAOYSA-N	261.752	4.269	0	40	CIAB	
FC(F)(F)c1ccc(OCc2ccc(Cl)nc2)cc1	20385003	FZAQEOHDQAVIBW-UHFFFAOYSA-N	287.668	4.333	0	40	CIAB	in-vitro
CCOC(=O)c1sc2ccc(Cl)cc2c1C	34381675	XXJRBLLISARHFU-UHFFFAOYSA-N	254.738	4.040	0	40	CIAB	
Cc1ccc(C(=O)CC2(CC(=O)O)CCCCC2)c(C)c1	37364710	JNJNJEGHGIOPDX-UHFFFAOYSA-N	288.387	4.301	0	40	CIAB	
O=C(CCCc1ccccc1)Cc1ccc(Cl)cc1	38126408	ZAFZDRLDILIFJF-UHFFFAOYSA-N	272.775	4.475	0	40	CIAB	in-vitro
C/C(=C1\N=C(c2ccccc2)OC1=O)c1ccc(Cl)cc1	39193337	HOYSOWCSWCVEML-RVDMUPIBSA-N	297.741	4.075	0	40	CIAB	
CC(=O)S[C@H](CC(=O)c1ccccc1)c1ccccc1	51330280	AQTOGSMQCCOQHA-QGZVFWFLSA-N	284.380	4.280	0	40	CIAB	
CC(C)CSc1ccc(C(=O)C(F)(F)F)cc1	95731674	JGLOUGZFIBRFIU-UHFFFAOYSA-N	262.296	4.180	0	40	CIAB	
Cc1c(Cl)cccc1C(=O)c1ccc(F)c(F)c1F	95916369	ZMJXASCGOUOQFK-UHFFFAOYSA-N	284.664	4.297	0	40	CIAB	
CCc1ccc([C@@H](C)N[C@H](c2nccs2)C2CC2)o1	96478569	KKEDFKSGRMBLID-YGRLFVJLSA-N	276.405	4.100	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccccc1Cl	1775995721	GBNOLOYDOJSRJZ-BETUJISGSA-N	290.794	4.445	0	40	CIAB	
CC(=O)O[C@H](C=Cc1ccccc1)c1ccccc1	1857524525	UVJZGFKZGQSKDV-QGZVFWFLSA-N	252.313	4.004	0	40	CIAB	
COc1ccc(-c2cc3n(c2)CCc2ccccc2-3)cc1	271262	IYBZBCQSRZDHIJ-UHFFFAOYSA-N	275.351	4.387	0	40	CIAB	
CCN(CC)c1ccc(NC(=O)c2ccc(C)cc2C)cc1	558008	UVEBGNSANZQURA-UHFFFAOYSA-N	296.414	4.402	0	40	CIAB	
Cc1ccc([C@@H]2CC(=O)n3c(nc4ccccc43)S2)cc1	1470216	VRQTUUBPBRFALB-HNNXBMFYSA-N	294.379	4.222	0	40	CIAB	
CCC(C)(C)C(=O)c1ccc(Br)cc1F	2514208	HFKRLLMBHOXVMK-UHFFFAOYSA-N	273.145	4.207	0	40	CIAB	
O=C(CCc1ccc(F)cc1)c1ccc(Cl)cc1F	2517405	ZYLIKJVSQFQUOL-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
COc1cccc(/C=C\c2nccc3ccccc23)c1OC	5010583	QSJOMUILXIIUFZ-KHPPLWFESA-N	291.350	4.422	0	40	CIAB	
Cc1cc(Nc2ccc(N(C)C)cc2)nc2ccccc12	5587759	ZTWFAZDPVSKFFF-UHFFFAOYSA-N	277.371	4.353	0	40	CIAB	
Cc1ccc2nc(SCc3ccccc3C)[nH]c2c1	5818424	JJLPSRCJZIELNR-UHFFFAOYSA-N	268.385	4.472	0	40	CIAB	
CCCCCSc1nc(-c2ccc(C)cc2)n[nH]1	5825030	SGERXFBYYDCZLY-UHFFFAOYSA-N	261.394	4.062	0	40	CIAB	
CC(=O)c1ccc(OCc2nc3ccccc3s2)cc1	6128363	URSQJZIAGKMTPB-UHFFFAOYSA-N	283.352	4.078	0	40	CIAB	
C[C@H](Nc1ccc(F)cc1)c1nnc(-c2ccccc2)o1	9603038	NADMZLQVVWZEHJ-NSHDSACASA-N	283.306	4.049	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1)Nc1cccc(F)c1	10404913	IWGWNIUWUMSFHI-UHFFFAOYSA-N	277.726	4.050	0	40	CIAB	
Cc1ccc([C@H](N)c2ccc(Cl)cc2Cl)cc1	19804212	CEFQOHBALNYSIL-AWEZNQCLSA-N	266.171	4.350	0	40	CIAB	
CCCCCCNc1ccc(Br)cc1	20358939	CJMPJDXEPCOGTA-UHFFFAOYSA-N	256.187	4.441	0	40	CIAB	in-vitro
C=C1c2ccccc2NC(=O)N1Cc1ccccc1Cl	25044969	ZJUZSFQBCOPOCR-UHFFFAOYSA-N	284.746	4.358	0	40	CIAB	
Cc1cc(C)cc(C[S@](=O)Cc2ccccc2Cl)c1	69810910	BIJRKKKGQYGWMQ-LJQANCHMSA-N	292.831	4.406	0	40	CIAB	
Cc1cccc(Cn2c(-c3ccccc3C)csc2=O)c1	78680069	WZMIXSPVPONKOD-UHFFFAOYSA-N	295.407	4.242	0	40	CIAB	
COc1cccc([C@H](C)NCC2(c3ccccc3)CC2)c1	84656244	WBLJEOBNQZEEFG-HNNXBMFYSA-N	281.399	4.078	0	40	CIAB	
Cc1cc(C)c(C(=O)c2c(F)cccc2F)cc1C	93409693	CQTDXFWWRSDSJB-UHFFFAOYSA-N	260.283	4.121	0	40	CIAB	
CC(C)c1ccc([C@@H](C)Oc2ccc(C(N)=O)cc2)cc1	95941891	DWBHXGTUFMUKBI-CYBMUJFWSA-N	283.371	4.049	0	40	CIAB	
CO[C@H](C)c1nc(Cl)cc(-c2cccc(Cl)c2)n1	96529163	LQQRDUHOUPHTOC-MRVPVSSYSA-N	283.158	4.158	0	40	CIAB	
NCC12C[C@@H]3C[C@@H](C1)CC(c1ccc(Cl)cc1)(C3)C2	100427194	XFUINEUGCHITSD-SCQRFTTHSA-N	275.823	4.137	0	40	CIAB	
Cc1ccc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c2cccnc12	105636531	RMIXFSVFFPSKHI-KKUMJFAQSA-N	294.398	4.308	0	40	CIAB	
Clc1nc(-c2ccco2)nc2c1oc1ccccc12	217685883	PDQUZFTVGUYQIU-UHFFFAOYSA-N	270.675	4.289	0	40	CIAB	
CCCCOc1ccc2c(c1)c(C=O)c(C)n2CCC	217773360	HSXOJFILDRXZBN-UHFFFAOYSA-N	273.376	4.351	0	40	CIAB	
CC(C)c1nc(CNCc2sccc2Cl)cs1	225610284	SALCWSVIFIWTQD-UHFFFAOYSA-N	286.853	4.271	0	40	CIAB	
CCOc1cccc2c1OC(C)(C)[C@H]1CC[C@H](C)O[C@H]21	257260414	LCSYSKCDMWHQRP-CORIIIEPSA-N	276.376	4.113	0	40	CIAB	
Cc1sc2ncnc(NC3CCCCC3)c2c1C	105346	IHKJIEUYYRGHSK-UHFFFAOYSA-N	261.394	4.053	0	40	CIAB	
Cc1ccc(C(=O)N2c3ccc(F)cc3CC[C@@H]2C)cc1	484258	BBGLHDMYWFCISY-ZDUSSCGKSA-N	283.346	4.116	0	40	CIAB	
O=C(COc1ccccc1)Nc1ccc(Cl)c(Cl)c1	485261	JVSQSEHLVYOPLJ-UHFFFAOYSA-N	296.153	4.011	0	40	CIAB	
CCc1nc(N2CCCC[C@@H]2C)c2oc3ccccc3c2n1	534755	GVXWMRXSRHJDKI-LBPRGKRZSA-N	295.386	4.317	0	40	CIAB	
O=C(c1ccccc1)c1cc(F)ccc1C(F)(F)F	2560177	VVBSLVJMOCDYNI-UHFFFAOYSA-N	268.209	4.076	0	40	CIAB	
O=C(Nc1ccc(Cl)c(Cl)c1)OCc1ccccn1	4600025	YNFPOLOXGSXSRE-UHFFFAOYSA-N	297.141	4.137	0	40	CIAB	
CC(=O)O[C@]1(C)CC[C@]23C[C@H]1C(C)(C)[C@H]2CC[C@H]3C	4705578	HQKQRXZEXPXXIG-MCKBVIGDSA-N	264.409	4.181	0	40	CIAB	in-man
CCCCNCc1ccc(OCc2ccccc2)cc1	7261700	UVMPEGCJOQKNDA-UHFFFAOYSA-N	269.388	4.155	0	40	CIAB	
COc1ccc(C)cc1NC(=O)C1=C(Cl)CCCC1	8734963	RCMGBQYEOUGFGG-UHFFFAOYSA-N	279.767	4.009	0	40	CIAB	
COc1ccc(C2=NO[C@](C)([C@H]3CC=C(C)CC3)C2)cc1	12416780	DFLVNNXOLXWXPP-YJBOKZPZSA-N	285.387	4.325	0	40	CIAB	
Cc1ccc([C@H](C)NC(=S)Nc2cccc(F)c2)cc1	13816101	CCROAHVXFZERQJ-LBPRGKRZSA-N	288.391	4.182	0	40	CIAB	
C[C@@H](NCc1ccccn1)c1cccc2ccccc12	19957216	HHFORQAVVULLGQ-CQSZACIVSA-N	262.356	4.086	0	40	CIAB	
Cc1sc(N)nc1-c1ccc(-c2ccccc2)cc1	20340495	ASNRKRYLKKCZBZ-UHFFFAOYSA-N	266.369	4.368	0	40	CIAB	
CCCOc1ccc(CNc2cccc(C)c2)cc1OC	32132686	FCCCOBKLLVUVQN-UHFFFAOYSA-N	285.387	4.405	0	40	CIAB	
COc1cccc(-c2csc3ncnc(Cl)c23)c1	36646089	FLOQEWFJOSSZNQ-UHFFFAOYSA-N	276.748	4.020	0	40	CIAB	
CCSCCCC(=O)c1ccc(Br)cc1	37331068	QQDKVNRTYANHQF-UHFFFAOYSA-N	287.222	4.165	0	40	CIAB	
CC(C)Cc1ccc(C(=O)Cc2ccccc2)cc1	37357380	CDESGOASVPQMLQ-UHFFFAOYSA-N	252.357	4.311	0	40	CIAB	
CCCN(Cc1ccsc1)C(=O)Nc1ccccc1	44447376	XYDRRDPKRJRHNU-UHFFFAOYSA-N	274.389	4.192	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)CSc1ccccc1	59014307	AJCZGLVEVDFEMS-AWEZNQCLSA-N	279.449	4.111	0	40	CIAB	
Cc1cc(OCCC(C)C)ccc1C(=O)C(F)(F)F	95740039	JONWOOYKBULOQL-UHFFFAOYSA-N	274.282	4.165	0	40	CIAB	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](NC(=O)/C=C/c1ccccc1)C2	100309712	BKLKCCUOVOUKDJ-SUCNGJPUSA-N	283.415	4.031	0	40	CIAB	
CN(Cc1ccc(Cl)cc1)C(=O)c1ccccc1Cl	216289110	QXLPQLWOZQBPND-UHFFFAOYSA-N	294.181	4.266	0	40	CIAB	
Cc1cc(Cl)c2[nH]c(-c3ccc(N)c(C)c3)nc2c1	216917475	BZURPQMZAMIAFU-UHFFFAOYSA-N	271.751	4.082	0	40	CIAB	
COC(=O)c1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1	575362411	KRXXXSPMSWQRQV-GFCCVEGCSA-N	276.376	4.118	0	40	CIAB	
CCc1ccc2c(=O)c(C)c(-c3ccccc3)[nH]c2c1	685938700	RSOLVAQJCHVHLP-UHFFFAOYSA-N	263.340	4.066	0	40	CIAB	
Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccccc1	68948	ABWZNDDLUNWWPS-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
O=C(Nc1nc2ccc3ccccc3c2o1)c1cccs1	319620	YPABHAOHIVTPHK-UHFFFAOYSA-N	294.335	4.295	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1O	364386	HXVBLIPOEDILCX-UHFFFAOYSA-N	296.153	4.260	0	40	CIAB	
CC(=O)C[C@H](c1ccccc1)c1ccccc1[C@H](C)N(C)C	1607475	OJRSDRGLDWIRSG-OXJNMPFZSA-N	295.426	4.420	0	40	CIAB	
CC(C)CC[C@H](C)NC(=S)Nc1ccc(Cl)cc1	3316376	RRMFGBAYLDUZFM-NSHDSACASA-N	284.856	4.451	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H]2CCCC[C@@H]2C)cc1C	3438104	BZLPFFKGBJXKGN-WFASDCNBSA-N	276.449	4.169	0	40	CIAB	
O=C(Nc1ccc2c(c1)CCC2)c1cccc(Cl)c1	3556178	PQGBRFXEARRQBL-UHFFFAOYSA-N	271.747	4.081	0	40	CIAB	
COc1ccc2c(c1)C[C@@H](C)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12	5085258	HCENAXNEEGIWHG-MCQZLPRZSA-N	298.426	4.366	0	40	CIAB	
Cc1ccc2nc(COc3ccc(Cl)cc3)[nH]c2c1	5818391	BZWDVMGDUAJJLM-UHFFFAOYSA-N	272.735	4.104	0	40	CIAB	
CCSC1=NC2=C(CCCC2)C2(CCCCC2)N1	6952261	ZOOBNZDONYLBDI-UHFFFAOYSA-N	264.438	4.230	0	40	CIAB	
Cc1ccc(CC(=O)Nc2nc3c(C)cccc3s2)cc1	8061533	HZFSOCYFVAPAIX-UHFFFAOYSA-N	296.395	4.094	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2ccc(C)c(C)c2)cc1	10327809	IPHBZTBQQZFDJE-UHFFFAOYSA-N	281.399	4.437	0	40	CIAB	
CCC[C@H](C)NC(=O)Nc1cccc2ccccc12	11004601	BTOCFHWYTQYVCL-LBPRGKRZSA-N	256.349	4.150	0	40	CIAB	
CCc1cccc(NC(=O)[C@H]2Cc3ccc(C)cc3S2)c1	11468020	RWKIKQLQUOVVQP-QGZVFWFLSA-N	297.423	4.213	0	40	CIAB	
Cc1cc(C)cc(C(=O)N2CCCSc3ccccc32)c1	12905351	VJZULRPWLZPFRZ-UHFFFAOYSA-N	297.423	4.446	0	40	CIAB	
Cc1ccc(C)c(Oc2ccc(Br)cc2N)c1	14630972	FLTIJQZGGUUENK-UHFFFAOYSA-N	292.176	4.440	0	40	CIAB	
C[C@@H](NC1CC1)c1ccc(Cl)c(Cl)c1Cl	37183795	MRWWNBFIDRRQMD-ZCFIWIBFSA-N	264.583	4.460	0	40	CIAB	
c1ccc(Cc2ccc(OCC[C@H]3CCCNC3)cc2)cc1	42773283	WDQVIUHVZWNXLN-LJQANCHMSA-N	295.426	4.046	0	40	CIAB	
Cc1cc(-c2ccc(C(=O)O)o2)cc(C)c1Br	45888678	MWVCALHGOZBMSD-UHFFFAOYSA-N	295.132	4.024	0	40	CIAB	
CCCCCOCc1ccc(Br)cc1F	49601179	IZOAOWKNBSMZLE-UHFFFAOYSA-N	275.161	4.295	0	40	CIAB	
Cc1cc2[nH]c(Cc3ccccc3)nc2cc1Cl	73638850	WJOBBDBFGBPJBY-UHFFFAOYSA-N	256.736	4.116	0	40	CIAB	
O[C@@H](c1ccc(Br)cc1F)C1CCCCC1	84739398	ZEMIKZISKUASGA-CYBMUJFWSA-N	287.172	4.202	0	40	CIAB	
Cc1cc(O)c(C(C)C)cc1NC(=O)[C@H]1C[C@H]1c1ccco1	88466323	FBJYMGLEDVIGCA-KGLIPLIRSA-N	299.370	4.159	0	40	CIAB	
Fc1cccc([C@H]2COc3ccc(Cl)cc3N2)c1	96531161	NNMPLDYPOVCQBG-CYBMUJFWSA-N	263.699	4.025	0	40	CIAB	
CC[C@@H](Oc1ccccc1)C(=O)N[C@@H](C)c1ccc(C)cc1	113968873	FLBXKEYRRKYSBQ-MAUKXSAKSA-N	297.398	4.030	0	40	CIAB	
FC(F)(F)C(F)(F)c1ccc(Cl)nc1Cl	169799064	ARPAIDMTLBFTDF-UHFFFAOYSA-N	265.996	4.043	0	40	CIAB	
FC(F)(F)Oc1cccc(Nc2nc3ccccc3o2)c1	199811632	SPYFUDQQVXTOFC-UHFFFAOYSA-N	294.232	4.470	0	40	CIAB	
CC1(C)CC(COc2cccc(Br)c2)C1	217792588	RGTPUMLHKRSVPP-UHFFFAOYSA-N	269.182	4.264	0	40	CIAB	
CCOc1cccc(NC(=O)c2ccc(OCC)c(C)c2)c1	223516816	VECJINBTVVWMTM-UHFFFAOYSA-N	299.370	4.045	0	40	CIAB	
CCCC[C@@H](C(=O)c1ccc2c(c1)CCC2)N1CCCC1	299817331	WETQQOQCDBNIKE-SFHVURJKSA-N	285.431	4.013	0	40	CIAB	in-vitro
CCC(C)(C)C(=O)c1cc(Br)cs1	307525413	FUUSBQXWOYQJSA-UHFFFAOYSA-N	261.184	4.130	0	40	CIAB	
O=C(c1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl	382714285	JBRSEZJRBWPBRL-UHFFFAOYSA-N	291.483	4.258	0	40	CIAB	
ClC(Cl)(Cl)CSCc1ccccc1	1083812941	NPKKREHSTOEIKA-UHFFFAOYSA-N	255.597	4.290	0	40	CIAB	
C/C=C/C(=O)N1c2ccc(C)cc2C(C)=CC1(C)C	198945	BNIYOKRWDLGTJC-VOTSOKGWSA-N	255.361	4.100	0	40	CIAB	
Cc1ccc(NCn2nc(-c3ccccc3)oc2=S)cc1	324202	URNHKQCRNUUIFU-UHFFFAOYSA-N	297.383	4.251	0	40	CIAB	
CC(C)Cc1nc2ccccc2n1Cc1ccccc1	509960	IRNHZUSJLSALNF-UHFFFAOYSA-N	264.372	4.283	0	40	CIAB	
COc1cccc(CCC(=O)c2cc(C)cc(C)c2)c1	2516516	HIRSGPGBJXQPGO-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
O=C(c1ccc(Cl)cc1)N1CCCCc2ccccc21	4788388	TUHHRVOIMGMMSL-UHFFFAOYSA-N	285.774	4.323	0	40	CIAB	
Cc1ccc(NC(=O)[C@]23CC[C@](C)(C(=O)C2)C3(C)C)c(C)c1	5204503	ZEKSWRWUBYRUEV-MOPGFXCFSA-N	299.414	4.027	0	40	CIAB	
O=C(CCC1CCCC1)NC12CC3CC(CC(C3)C1)C2	5612797	MPRCBVBJNVRJOF-UHFFFAOYSA-N	275.436	4.042	0	40	CIAB	
Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2cc(C)ccc2C)c1	8492299	KADMYNSDOMCMBQ-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
O=C(O)CCc1ccc(-c2cc(Cl)ccc2Cl)o1	20267809	WMIKJIXUAIQQGL-UHFFFAOYSA-N	285.126	4.271	0	40	CIAB	
O=C(Nc1cccc(-c2ccccc2)c1)c1cccnc1	20436680	WXRXHTRTUUKTJG-UHFFFAOYSA-N	274.323	4.001	0	40	CIAB	
Cc1nc(Cl)n(-c2ccc(Cl)c(Cl)c2)c1C	22126163	HUJRQYCCALKYIX-UHFFFAOYSA-N	275.566	4.449	0	40	CIAB	
O=C(c1ccccc1)c1nc(-c2ccccc2)cs1	32911914	JGXCMFFVHMJIMD-UHFFFAOYSA-N	265.337	4.041	0	40	CIAB	
Cc1cccc(-c2n[nH]c(SCc3ccc(F)cc3)n2)c1	33398188	BQEQZTAURFUSHO-UHFFFAOYSA-N	299.374	4.212	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)c2ccccc2F)cc1	37354823	PLEVLWKAOZSFNY-UHFFFAOYSA-N	256.320	4.354	0	40	CIAB	
CCN(C(=O)c1cc2cc(Cl)ccc2[nH]1)c1ccccc1	40080568	HKGZVTURMYRSNI-UHFFFAOYSA-N	298.773	4.488	0	40	CIAB	
Cc1cccc(COC(=O)c2cccc(Cl)c2)c1	40976628	GJYXFQNHDIJJEF-UHFFFAOYSA-N	260.720	4.005	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1	69707876	GUCYLBIELYGHCA-XQHKEYJVSA-N	291.357	4.145	0	40	CIAB	
OC1=Nc2ccsc2[C@@H](c2cccs2)SC1	71280204	ATBQGGYRKACCJX-LLVKDONJSA-N	267.400	4.234	0	40	CIAB	
CC(C)C[C@H](NCc1ccsc1)c1ccccn1	95420288	RPAAMBKYGJODSG-HNNXBMFYSA-N	260.406	4.020	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2ccnc(C)c2Cl)cc1	96004252	UDJHSVZZOXKOSK-BQYQJAHWSA-N	286.762	4.004	0	40	CIAB	
CCCOc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1	224271743	AVBFGKPPFRWYSK-OAHLLOKOSA-N	297.398	4.009	0	40	CIAB	
CCOc1cc(CN[C@H](C)CC)ccc1O[C@@H](C)CC	225157622	FRPOAVSNAXPKFB-KGLIPLIRSA-N	279.424	4.151	0	40	CIAB	
Cc1ccc2oc(C(=O)c3ccc4c(c3)CCCC4)cc2n1	507505464	BGRQNZDITRTNTN-UHFFFAOYSA-N	291.350	4.246	0	40	CIAB	
Cc1cc(C)c(NC(=O)[C@@H](C)Oc2ccccc2C)c(C)c1	364943	GJGJCRJFGUJHRO-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2ccccc2Cl)cc1	587115	CMZJIFFNNKQHBW-ZHACJKMWSA-N	271.747	4.300	0	40	CIAB	
Cc1ccnc(NC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c1	1006406	DYHYPBHKVBYHCI-OAHLLOKOSA-N	296.414	4.331	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(SC(F)F)cc2)c(C)o1	3476679	CWPCOJYXYZHABZ-UHFFFAOYSA-N	297.326	4.463	0	40	CIAB	
COc1ccc2sc(Nc3ccc(F)cc3)nc2c1	5122880	GVNOYQGFFAZGEY-UHFFFAOYSA-N	274.320	4.188	0	40	CIAB	
CCN(CC)C(=O)Nc1ccc(Cl)cc1C(F)(F)F	6462690	DQKMHXPIMOYISX-UHFFFAOYSA-N	294.704	4.233	0	40	CIAB	
CN1CCC[C@@H]1/C=C/COc1ccc(Cl)c(Cl)c1	6734478	HBVXCBLOJOADGW-JOAKQRRISA-N	286.202	4.023	0	40	CIAB	
C[C@@H](Sc1nc(-c2cccs2)n[nH]1)c1ccccc1	8314115	FIANXYCFKNABDE-SNVBAGLBSA-N	287.413	4.387	0	40	CIAB	
Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(C)c(C)c2)c1	8492618	STVOXQGUMOWNKF-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
C[C@@H]1Cc2cc(CNc3ccc(F)c(Cl)c3)ccc2O1	10299639	KAVKUALQPNJXDF-SNVBAGLBSA-N	291.753	4.415	0	40	CIAB	
C[C@@H](NC(=O)c1cccs1)c1ccc2c(c1)CCCC2	21934029	JPBDLFDDBOBOID-GFCCVEGCSA-N	285.412	4.118	0	40	CIAB	
CN(CC12CC3CC(CC(C3)C1)C2)C(=O)C[C@H]1C=CCC1	40007830	CBKIYEWZLSTZDK-ISOUWHGUSA-N	287.447	4.018	0	40	CIAB	
O[C@@H](c1ccc(Oc2ccccc2)cc1)c1ccoc1	40245251	RBQQNXSFBLANHZ-KRWDZBQOSA-N	266.296	4.154	0	40	CIAB	
CCc1ccsc1C(=O)N(C)C1CCCCCCC1	60303227	YCGXTZMURDJNKG-UHFFFAOYSA-N	279.449	4.495	0	40	CIAB	
Cc1cccc(NC(=O)Cc2cccc(Cl)c2)c1C	67786241	WWPBWOOBNDHHRK-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CC(C)c1ccc(CNC(=O)c2cccc(Cl)c2)cc1	72331429	AEUXMKIUPDYVLC-UHFFFAOYSA-N	287.790	4.393	0	40	CIAB	
O=C1c2ccccc2OC[C@@H]1c1ccc(C(F)(F)F)cc1	103231157	GHQXDYKJXNHFKS-CYBMUJFWSA-N	292.256	4.064	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1ccc(OC)cc1OC	165423711	QFTDYWCPPKJRPN-GFCCVEGCSA-N	264.365	4.103	0	40	CIAB	
CC(C)(C)[C@@H]1COC(c2cc3ccccc3s2)=N1	222529930	WLPAKSNFHVIZND-ZDUSSCGKSA-N	259.374	4.093	0	40	CIAB	
CCCCN[C@H](C)c1ccccc1OC1CCCC1	225159040	JQEURZXLCWLJNT-CQSZACIVSA-N	261.409	4.459	0	40	CIAB	
Cc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3o2)cc1	105842	OSOJYUGZADFLKD-LBPRGKRZSA-N	297.379	4.500	0	40	CIAB	
Cc1cc(OC(=O)C(C)C)c(C(C)C)cc1Cl	363640	AQYCESBGMXWVSK-UHFFFAOYSA-N	254.757	4.333	0	40	CIAB	
CN(C)c1ccc([C@H](O)c2cc3ccccc3s2)cc1	1671875	LGGCGEMCROEDBE-KRWDZBQOSA-N	283.396	4.049	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccccc2F)cc1C	1752789	OTLXACPYUPZJPY-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
Cc1ccc(C(=O)CCc2ccc(F)cc2)c(C)c1	2517389	UYBIMPCGDVIXKO-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
CCc1cccc(C)c1NC(=O)Cc1c[nH]c2ccccc12	2625165	LPQAWMFPTUNQBD-UHFFFAOYSA-N	292.382	4.220	0	40	CIAB	
Cc1cc(NC(=S)Nc2ccccc2)c2ccccc2n1	6275742	JJAPYQHIAAIJHB-UHFFFAOYSA-N	293.395	4.352	0	40	CIAB	
C[C@@H]1CCC[C@@H](NC(=O)c2ccc3ccccc3c2)[C@@H]1C	6530113	BKERWSVYVPWUJV-HBUWYVDXSA-N	281.399	4.394	0	40	CIAB	
Cc1ccc(CSCC(=O)Nc2cccc(F)c2)cc1	8287640	IXSDSAJOMMTQRR-UHFFFAOYSA-N	289.375	4.006	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)C1[C@H]2CCC=CCC[C@H]12	18089908	VSPPPJNKJJJHLX-KBPBESRZSA-N	275.779	4.271	0	40	CIAB	
N[C@H](c1ccc(Cl)c(Cl)c1)c1cccs1	19842114	IPWBAFUNRJAARV-LLVKDONJSA-N	258.173	4.103	0	40	CIAB	
Fc1cccc(CNc2ccc(F)c(Cl)c2)c1	20361075	NFRRVQZOBFDOIF-UHFFFAOYSA-N	253.679	4.230	0	40	CIAB	
Cc1ccc2nc(/C=C\c3ccccc3Cl)c(=O)[nH]c2c1	31623926	PFWUXMFVLMKHFF-CLFYSBASSA-N	296.757	4.055	0	40	CIAB	
COc1ccc(F)cc1C(=O)C[C@H](C)CC(C)(C)C	37362323	YLKKMQWQVWTXGE-NSHDSACASA-N	266.356	4.479	0	40	CIAB	
Cc1ccc(Sc2ccc(Cl)cc2)c(C(=O)O)c1	52984452	MNGKICVBHMOPTN-UHFFFAOYSA-N	278.760	4.498	0	40	CIAB	
Cc1cccc(OCCCCn2ncc3ccccc32)c1	76556377	MAXLKSZUGHTFEJ-UHFFFAOYSA-N	280.371	4.204	0	40	CIAB	
Cc1ccccc1[C@@H](C)N[C@H](C)c1ccc(Cl)nc1	95444354	GXAWQDPERRPICM-CHWSQXEVSA-N	274.795	4.455	0	40	CIAB	
CC(C)c1ccc(C(=O)c2cc(F)c(F)cc2F)cc1	95917070	NUOHGNNUIRMHCC-UHFFFAOYSA-N	278.273	4.458	0	40	CIAB	
C[C@]12CC3CC(NC(=O)c4cccs4)(C1)C[C@](C)(C3)C2	100980777	AGFYOYSHEIXURD-UNXMRWRESA-N	289.444	4.227	0	40	CIAB	
CC1(NC(=S)Nc2cccc(Cl)c2)CCCCC1	225844913	SXRWPRXLGKIEQH-UHFFFAOYSA-N	282.840	4.349	0	40	CIAB	
Fc1cccc(-c2nc3cc(-n4cccc4)ccc3o2)c1	226247160	UKDQTRVNONGHSU-UHFFFAOYSA-N	278.286	4.425	0	40	CIAB	
O=C(Nc1ccc(COc2ccccc2)cc1)C1CCCC1	536911631	QLVSNRHRLYNKQE-UHFFFAOYSA-N	295.382	4.394	0	40	CIAB	
C[C@H]1C[C@H](OC(=O)Nc2ccccc2)CC(C)(C)C1	185999	AMBJBPWGJOWIGH-JSGCOSHPSA-N	261.365	4.450	0	40	CIAB	
Cc1ccc(C(=O)CSCc2ccccc2)cc1	338884	COUDKFFHMFGGNE-UHFFFAOYSA-N	256.370	4.111	0	40	CIAB	
COc1ccc(Oc2nc3ccccc3s2)cc1	984105	RBUNHFDFPYYLTL-UHFFFAOYSA-N	257.314	4.097	0	40	CIAB	
O=C1CCCc2ccccc2N1Cc1ccccc1Cl	1386974	WCLHLAGQAHIMDR-UHFFFAOYSA-N	285.774	4.210	0	40	CIAB	
Cc1ccc(NC(=O)CNc2cccc(Cl)c2)c(C)c1	3411355	ZRJYACMSAQDFSD-UHFFFAOYSA-N	288.778	4.007	0	40	CIAB	
O=C(NC1CCCCCCC1)C12CC3CC(CC(C3)C1)C2	4412702	MEWUVHNPLZLEQR-UHFFFAOYSA-N	289.463	4.432	0	40	CIAB	
Cc1cccc(NC(=S)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1	5560456	OIRQBLBRDAZGOC-KCQAQPDRSA-N	276.449	4.106	0	40	CIAB	
CCCCSC(=S)c1cc2c([nH]1)CCCC2	5951691	MEBLNHBYZSSIDR-UHFFFAOYSA-N	253.436	4.102	0	40	CIAB	
CC[C@H](Nc1cc(C)cc(C)c1)C(=O)Nc1ccccc1	7460323	QODSQTRWLYOGPJ-KRWDZBQOSA-N	282.387	4.133	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2cc(C)ccc2C)cc1	13669453	HCSJUYORIBCVLD-HNNXBMFYSA-N	267.372	4.103	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1ccc2c(c1)CCC2	16637666	HYSUXKVGNWRWLU-CYBMUJFWSA-N	259.393	4.330	0	40	CIAB	
Cc1ccc(NC(=O)/C=C/c2ccc([C@@H]3C[C@H]3C)o2)cc1	16705417	HWIDEPUICUDPFG-XCUOTZKBSA-N	281.355	4.363	0	40	CIAB	
C[C@H]1c2ccsc2CCN1Cc1cccc2cccnc12	22516260	BNFSBQJGXQUPGG-ZDUSSCGKSA-N	294.423	4.416	0	40	CIAB	
CC[C@@H](NC(=O)c1sccc1C)c1ccc(C)cc1	24040791	XZOXMEUOGGKSFL-CQSZACIVSA-N	273.401	4.246	0	40	CIAB	
CCOC(=O)Cc1ccc(-c2nc3ccccc3s2)cc1	26280130	TZVFXVJWJZMPSP-UHFFFAOYSA-N	297.379	4.069	0	40	CIAB	
Cc1ccc(Cl)c2sc(NCc3ccccn3)nc12	26422478	QDMBTVIEUMNDQL-UHFFFAOYSA-N	289.791	4.265	0	40	CIAB	
COc1cccc(OC)c1C(=O)c1ccc(C(C)C)cc1	36819379	JAZYKTFWYKNLKV-UHFFFAOYSA-N	284.355	4.058	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)c1ccc(Cl)cc1	37357910	FZNCDMJUNZKINQ-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
COc1ccccc1[C@H]1SCC(O)=Nc2ccsc21	71280597	UFCBTGHHEPPAET-CYBMUJFWSA-N	291.397	4.181	0	40	CIAB	
CC(C)=CCN[C@@H](C)c1ccccc1Br	95464158	CLXPFSCABKTNPP-NSHDSACASA-N	268.198	4.066	0	40	CIAB	
Cc1cc(F)cc(C(=O)c2cccc(F)c2Cl)c1	95916971	NZWDPKZMZMVFER-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Cc1c(C(F)(F)F)nc2ccccc2c1Br	96171679	ICHUTUVZDMFQRW-UHFFFAOYSA-N	290.082	4.325	0	40	CIAB	
COc1ccc(C)cc1NC(=O)c1cc2cccc(C)c2o1	148173989	RCRWFNGCWYKTMM-UHFFFAOYSA-N	295.338	4.311	0	40	CIAB	
CCCN(CCCC(=O)O)c1ccc(Cl)c(Cl)c1	224995243	VIHBZYZOFLLUTG-UHFFFAOYSA-N	290.190	4.075	0	40	CIAB	
CCN(CC)c1ccc(C(=O)CCc2ccccc2)cc1	575358105	JWBYFWYLQVXMKW-UHFFFAOYSA-N	281.399	4.348	0	40	CIAB	
CCc1c(-c2ccccc2)[nH]c2c(CC)cccc2c1=O	685938552	OAOMKKRSOQCDNB-UHFFFAOYSA-N	277.367	4.320	0	40	CIAB	
CCc1ccc(NC(=O)COc2ccc(C(C)C)cc2)cc1	128705	SIJICXZMAQWHGS-UHFFFAOYSA-N	297.398	4.390	0	40	CIAB	
CC[C@@H](C)c1ccc(OCc2ccc(C(=O)OC)o2)cc1	549345	QSQDVRJAVQJHSY-GFCCVEGCSA-N	288.343	4.159	0	40	CIAB	
CCCCCC[C@H](C)NCC(=O)Nc1c(C)cccc1C	1684138	FUPNNHAQSJTFJY-INIZCTEOSA-N	290.451	4.190	0	40	CIAB	
Clc1cccc(NC(c2ccccc2)=[N+]2CCCCC2)c1	1730726	SDKOPBXAIGTISJ-UHFFFAOYSA-O	299.825	4.395	0	40	CIAB	
Cc1ccc(Sc2c(C)nn(-c3ccccc3)c2N)cc1	3192581	RQEVPQBTSCYPQF-UHFFFAOYSA-N	295.411	4.223	0	40	CIAB	
O=C(COC(=O)C1CCCCC1)c1cccc2ccccc12	3227549	SLCBWERYXSRRJU-UHFFFAOYSA-N	296.366	4.146	0	40	CIAB	
C[C@@H](Cc1ccccc1)N(C)[C@H](C)Cc1ccccc1	3652501	HJNVYHKUBNVMDC-CALCHBBNSA-N	267.416	4.181	0	40	CIAB	in-vitro
CCCCCCOc1ccc(C(=O)Nc2ccccn2)cc1	3899403	DCELWGCOTUKXSW-UHFFFAOYSA-N	298.386	4.293	0	40	CIAB	
c1ccc2nc3c(cc2c1)CCc1c-3[nH]c2ccccc12	4054188	WGGKDCQBVFJRLU-UHFFFAOYSA-N	270.335	4.482	0	40	CIAB	
Cc1cccc(NC(=S)N2CCc3ccccc32)c1C	5127346	HVJGNDMEAXQLBK-UHFFFAOYSA-N	282.412	4.063	0	40	CIAB	
Cc1ccc2c(C(=O)CN3[C@@H](C)CCC[C@@H]3C)c(C)[nH]c2c1	5532750	NUOGZNCSIVXAOD-KBPBESRZSA-N	298.430	4.230	0	40	CIAB	
CCc1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1	5674358	QGZLKFVFLBJDFW-UHFFFAOYSA-N	273.763	4.463	0	40	CIAB	
Cc1ccc(NC(=O)Cc2ccccc2Cl)c(Cl)c1	6272235	CODZXLNALUXOFR-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
Cc1ccc(C(=O)Nc2nc3c(C)c(C)ccc3s2)cc1	6476223	KOCOQMMWAISQEN-UHFFFAOYSA-N	296.395	4.474	0	40	CIAB	
C[C@H]1CCCC[C@H]1Nc1ncnc2c1oc1ccccc12	7004897	WBIYLGCVRQRYJH-WCQYABFASA-N	281.359	4.367	0	40	CIAB	
CCc1ccc(NC(=O)[C@@H](C)Nc2cccc(C)c2C)cc1	7042164	CBURUARQDOSKPS-OAHLLOKOSA-N	296.414	4.305	0	40	CIAB	
Cc1ccc(-c2csc(-c3ccccn3)n2)c(C)c1	7845368	SDNREZDSEAZOFV-UHFFFAOYSA-N	266.369	4.489	0	40	CIAB	
CCc1ccc(NC(=O)[C@H](CC)Oc2ccc(C)cc2)cc1	8499269	WAGNTRNECQQILO-SFHVURJKSA-N	297.398	4.354	0	40	CIAB	
CCc1ccc2nc(C)c(CN3CCCCCC3)c(O)c2c1	8714145	JARWIKAZBWJPCJ-UHFFFAOYSA-N	298.430	4.187	0	40	CIAB	
O=C(NCc1ccncc1)c1ccc(C2CCCCC2)cc1	8726068	WXVBYFBWQBQLKE-UHFFFAOYSA-N	294.398	4.059	0	40	CIAB	
CSc1cccc(NC(=O)Nc2cccc(C)c2)c1	9885306	UEKNRIOJMIHXDT-UHFFFAOYSA-N	272.373	4.361	0	40	CIAB	
Clc1ccc(Cl)c2sc(Br)nc12	11920216	XKLSYQBMZVEAOJ-UHFFFAOYSA-N	282.977	4.366	0	40	CIAB	
Cc1ccc2[nH]c(C(=O)N[C@@H](C)c3cccc(F)c3)cc2c1	13011997	MNBGDUSQQGBOOE-LBPRGKRZSA-N	296.345	4.106	0	40	CIAB	
CC[C@H](NC(=O)CSc1ccccc1)c1ccc(C)cc1	15741687	KKHJRUMWYFUPGT-KRWDZBQOSA-N	299.439	4.355	0	40	CIAB	
CC1CCC(NC(=O)Cc2ccc3ccccc3c2)CC1	18229024	LXAXWFBAKAXCLZ-UHFFFAOYSA-N	281.399	4.077	0	40	CIAB	
CC(C)(C)c1ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)cc1	19943885	RJNORCOINJYWSD-UHFFFAOYSA-N	294.354	4.226	0	40	CIAB	
c1ccc(Cc2ccc(OCCC3CCNCC3)cc2)cc1	42773275	YVJRQTNJAJEBFP-UHFFFAOYSA-N	295.426	4.046	0	40	CIAB	
Cc1cc(N)c2nc(Nc3nc4ccccc4o3)sc2c1	57352549	STPLRAIUNCMBHC-UHFFFAOYSA-N	296.355	4.072	0	40	CIAB	
Cc1noc([C@H](C)SCc2cccc(Cl)c2)n1	59830844	VULDGQTTWGJBQB-QMMMGPOBSA-N	268.769	4.026	0	40	CIAB	
CC(C)CCc1noc(CNc2cccc3c2CCCC3)n1	63461263	YYVAUCLSPXNPLH-UHFFFAOYSA-N	299.418	4.149	0	40	CIAB	
CC(C)N1CCC[C@@H]1c1cccnc1OCc1ccccc1	72212078	IZEBXRYBBDDRNI-GOSISDBHSA-N	296.414	4.206	0	40	CIAB	
CC(C)c1ccc(CNC(=O)c2ccc(Cl)cc2)cc1	72331442	NXKQXLRTPWQTHN-UHFFFAOYSA-N	287.790	4.393	0	40	CIAB	
Fc1cccc(Br)c1OCc1ccccc1	90411203	AVGYMQGMWJDFLU-UHFFFAOYSA-N	281.124	4.167	0	40	CIAB	in-vitro
Cc1cc(C)c(C(=O)c2cccc(C)c2C)cc1C	95917379	FFEIYOMIEGUZCA-UHFFFAOYSA-N	252.357	4.460	0	40	CIAB	
CC1(C)CCCN1C(=O)C[C@@H](c1ccccc1)C(F)(F)F	96403940	NBRRSRPXPKIBGI-ZDUSSCGKSA-N	299.336	4.124	0	40	CIAB	
Fc1cc(F)cc([C@@H]2COc3ccc(Cl)cc3N2)c1	96531200	ULLKYMNKLHJPCJ-ZDUSSCGKSA-N	281.689	4.164	0	40	CIAB	
Cc1cc(F)ccc1C(=O)Nc1c(C)cccc1Cl	157711687	LNTONRKQICFEQV-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
CCC(C)(C)C(=O)c1ccccc1OC(F)(F)F	165261229	DKUHABBLFAFLBC-UHFFFAOYSA-N	260.255	4.204	0	40	CIAB	
Cc1cc(CO)cc(C)c1OC(=O)c1ccc(C(C)C)cc1	216727698	IJNSKGWRRRKNCM-UHFFFAOYSA-N	298.382	4.138	0	40	CIAB	
Cc1ccccc1NC(=O)N1CC[C@H](c2cccs2)C1	827907268	QGBVCERDMYHGHU-ZDUSSCGKSA-N	286.400	4.078	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2)cc1C	370844	STDAYMWTRUBVTN-CYBMUJFWSA-N	287.790	4.448	0	40	CIAB	
O=C(/C=C/c1cccc(Cl)c1)NC1CCCCCC1	484309	LLBCLJWCFIGJLH-ZHACJKMWSA-N	277.795	4.192	0	40	CIAB	
CC(C)NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1	535768	CUTOOYYUGUVCLU-UHFFFAOYSA-N	298.169	4.392	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)N2CCc3ccccc3C2)cc1	995120	AKKAEPNNCZKJEW-UHFFFAOYSA-N	293.410	4.183	0	40	CIAB	
Cc1cc(C)c2c(CC(=O)N(C)c3ccccc3)coc2c1	1105721	NDANRXANVDWASQ-UHFFFAOYSA-N	293.366	4.255	0	40	CIAB	
CCC(CC)(C1CCC(=O)CC1)C1CCC(=O)CC1	1707470	NMUBNXXPBQSOJR-UHFFFAOYSA-N	264.409	4.311	0	40	CIAB	
O=P1(c2ccccc2)Nc2cc(Cl)c(Cl)cc2N1	2022481	HEYUBNSGYJVYCL-UHFFFAOYSA-N	299.097	4.349	0	40	CIAB	
C[C@H]1CC[C@](C)(COC(=O)Cc2ccccc2)C1(C)C	3846163	UZMGCZJATOOZQP-KBXCAEBGSA-N	274.404	4.235	0	40	CIAB	biogenic
Cc1ccc2c(c1)-c1cc(C)nn1[C@@H](c1ccc(F)cc1)N2	4458722	PNRZBDMFVHLZFJ-SFHVURJKSA-N	293.345	4.278	0	40	CIAB	
Cc1c(-c2ccccc2)nc(-c2ccc(Cl)cc2)n1O	6295155	BRTOEBRBLOYPCW-UHFFFAOYSA-N	284.746	4.416	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)C12CC3CC(CC(C3)C1)C2	7750946	FCVGJTXUOXBIBN-UHFFFAOYSA-N	287.378	4.289	0	40	CIAB	
CCCCN(C)Cc1c(C)nc2ccc(Cl)cc2c1O	8578365	ISLGVESVDLEYLM-UHFFFAOYSA-N	292.810	4.134	0	40	CIAB	
CCN(c1ccc(NC(=O)c2occc2C)cc1)C(C)C	9112027	OAADTWZAMOKDKC-UHFFFAOYSA-N	286.375	4.075	0	40	CIAB	
CC(C)c1ccc(O[C@@H](C(=O)O)c2ccccc2)cc1	11895885	GWEKPLQCCGIDCE-MRXNPFEDSA-N	270.328	4.015	0	40	CIAB	
c1ccc(-c2n[nH]c(-c3ccccc3)c2-c2ncc[nH]2)cc1	12631606	NZYIEWSRNKRMQT-UHFFFAOYSA-N	286.338	4.134	0	40	CIAB	
CC(C)(C)CC(=O)Nc1ccc(Cl)c2ncccc12	12984828	VKHCCBAYWOIOSE-UHFFFAOYSA-N	276.767	4.263	0	40	CIAB	
CCC[C@H](C)NC(=O)c1ccccc1CCc1ccccc1	13688360	VJSXWZXLAJXAEF-INIZCTEOSA-N	295.426	4.390	0	40	CIAB	
Cc1oc2c(c(C)cc3o/c(=N/O)c4c(c32)CCCC4)c1C	13726073	UKZNKHNDFWHEMS-VHEBQXMUSA-N	297.354	4.273	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1	15186927	PLGCBFLURRKGLO-AWEZNQCLSA-N	285.412	4.423	0	40	CIAB	
Cc1ccc(C)c(C(=O)N[C@H](C)c2ccccc2C)c1	23525117	AWZIUYJKTAJUJX-OAHLLOKOSA-N	267.372	4.103	0	40	CIAB	
Cc1cccc(C(=O)N[C@H](C)c2ccccc2Cl)c1C	23654143	REHZWTFBHNIOMN-CYBMUJFWSA-N	287.790	4.448	0	40	CIAB	
O=C(Nc1cccc2ccccc12)NC(C1CC1)C1CC1	25314344	DCTZBGUKLLSUBE-UHFFFAOYSA-N	280.371	4.150	0	40	CIAB	
Fc1cccc(F)c1CNc1cnc2ccccc2c1	36989857	WHRLZMDFUQEWCD-UHFFFAOYSA-N	270.282	4.125	0	40	CIAB	
CC(C)(C)c1cnc(CN2CCC[C@@H]2c2ccsc2)o1	48248580	BLPWHWRAILVXIZ-CYBMUJFWSA-N	290.432	4.371	0	40	CIAB	
Cc1ccc([C@@H](C)N(C)Cc2ncc(C(C)(C)C)o2)cc1	59038169	QBUMZHOYYLZRCK-CQSZACIVSA-N	286.419	4.474	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)CCCOc1ccccc1	59240645	ABDQCMUGIYSJQN-UHFFFAOYSA-N	291.435	4.177	0	40	CIAB	
CC(=O)Nc1ccc(Oc2ccccc2)cc1C(F)(F)F	66283089	FDCRQGPJYPYXRS-UHFFFAOYSA-N	295.260	4.456	0	40	CIAB	
Brc1ccc2c(c1)C1(CCCCC1)CN2	68593512	IZEPVDFSBBDDPJ-UHFFFAOYSA-N	266.182	4.077	0	40	CIAB	
CCCN1CCC[C@H]1c1cccnc1N1CCCCCC1	72216704	HJIAKZWWKKXNGK-KRWDZBQOSA-N	287.451	4.009	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1c(OC)cccc1OC	72221442	OSAIJRWAJJCLEH-CQSZACIVSA-N	277.408	4.031	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@H](C)c2ccccc2)c1	85423394	QAVXIMOCZPWNSP-CQSZACIVSA-N	253.345	4.046	0	40	CIAB	
Cc1cc(C)c(C(=O)c2cc(F)ccc2F)cc1C	86494119	ZLSZRKMGGNFSMN-UHFFFAOYSA-N	260.283	4.121	0	40	CIAB	
FC(F)Oc1cc(Br)cc(C(F)(F)F)c1	95215439	BZRTUDRFAMWDKM-UHFFFAOYSA-N	291.013	4.069	0	40	CIAB	
CCCCOc1ncc(NC(=O)C2(C)CCCC2)cc1C	225881108	YRSBYDPNHHUSOG-UHFFFAOYSA-N	290.407	4.088	0	40	CIAB	
CNc1ccc2nc(-c3cccc(Cl)c3)oc2c1	226270802	SKYGTTFQHFAQCF-UHFFFAOYSA-N	258.708	4.190	0	40	CIAB	
CCc1nc(C(C)C)c(-c2ccccc2F)cc1C(=O)O	257302219	SBZJNZGVSGNPOJ-UHFFFAOYSA-N	287.334	4.272	0	40	CIAB	
O=C(COCc1ccccc1)c1csc2ccccc12	310029110	WVFJQHIPCMYZMP-UHFFFAOYSA-N	282.364	4.301	0	40	CIAB	
COc1ccc(C(=O)C2CCCC2)cc1C(F)(F)F	575359939	BARZCBQEFIVVKZ-UHFFFAOYSA-N	272.266	4.087	0	40	CIAB	
CCCC(CCC)C(=O)c1ccc(OC(C)=O)cc1	575362249	PVQZXQMZFNPQET-UHFFFAOYSA-N	262.349	4.011	0	40	CIAB	
Oc1ccc2c(c1)c(-c1ccccc1)nn2-c1ccccc1	210583	GLDMNSDWNRJQSU-UHFFFAOYSA-N	286.334	4.398	0	40	CIAB	
CCC(CC)C(=O)Oc1ccc(O)c(C(C)(C)C)c1	363871	AMSQJIJLNYZQMU-UHFFFAOYSA-N	264.365	4.031	0	40	CIAB	
COc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12	402904	DOLVDOAPSINHRR-SUMDDJOVSA-N	282.383	4.041	0	40	CIAB	biogenic,in-vitro
O=C(O)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1	446531	UGLHSEDBIJMFOC-UHFFFAOYSA-N	296.351	4.252	0	40	CIAB	
CNc1nc(C2(c3ccccc3)CCCC2)cs1	820023	QJMZSVKVYLEJFM-UHFFFAOYSA-N	258.390	4.045	0	40	CIAB	
Cc1ccc(CCC(=O)c2cc(F)cc(F)c2)cc1C	2517673	IZUFQKCKUSZNIE-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
CC1=C[C@H](C)[C@H](COC(=O)Nc2ccccc2)[C@H](C)C1	4021547	WRTSBCJINMXFGX-LZWOXQAQSA-N	273.376	4.474	0	40	CIAB	
Cc1ccc(C)c(C(=O)CCC(=O)Nc2ccccc2F)c1	8289260	YGHYNSDKDOAKBK-UHFFFAOYSA-N	299.345	4.044	0	40	CIAB	
COc1ccccc1CN[C@H](C)C12CC3CC(CC(C3)C1)C2	8534888	BGEOQQNPTOHLRK-ZIUDEIKKSA-N	299.458	4.390	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=O)c1ccoc1C	12696284	UYMFKCYSKHBLIP-LLVKDONJSA-N	257.333	4.354	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2ccccc2OC(C)C)c1	14663974	PBJJAIMKSABBBA-UHFFFAOYSA-N	283.371	4.343	0	40	CIAB	
CCc1ccc(NC(=S)N(C)c2ccccc2)cc1	16211786	XNLNYLVIEDUNSK-UHFFFAOYSA-N	270.401	4.082	0	40	CIAB	
CCCN(CCC)C(=O)Cc1coc2cc(C)cc(C)c12	16740151	IZDDCLCQLOYTRR-UHFFFAOYSA-N	287.403	4.241	0	40	CIAB	
CC(C)c1ccc(C(=O)Nc2ccc(Cl)cc2N)cc1	19803808	KDUKYLPNPGHUJH-UHFFFAOYSA-N	288.778	4.298	0	40	CIAB	
COc1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1	37358484	DLVJWURMRPOLFH-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
O=C(O)c1cc(C2CC2)nc2c(Cl)ccc(Cl)c12	62151976	CLUQRCDUTOLLLQ-UHFFFAOYSA-N	282.126	4.117	0	40	CIAB	
CC(C)N1CCC[C@@H]1c1cccnc1N(C)c1ccccc1	72214257	MPPVZYWWPMVMLD-GOSISDBHSA-N	295.430	4.395	0	40	CIAB	
Cc1nc(N2CCCCC2)ccc1SC(C)(C)C	72224558	QFGHDXHAMVXONX-UHFFFAOYSA-N	264.438	4.271	0	40	CIAB	
CSCC[C@@H](C)N(C)Cc1cccc2ccccc12	72290443	CIQIVYMNRUOHTF-CQSZACIVSA-N	273.445	4.413	0	40	CIAB	
CCOc1cc(CNc2ccccc2)cc(Cl)c1OC	75826025	SEQOQTQUEGLDJH-UHFFFAOYSA-N	291.778	4.359	0	40	CIAB	
C1CCC(CCCSc2nnc(NC3CC3)s2)C1	78965625	OYCLJCXTSDESPU-UHFFFAOYSA-N	283.466	4.175	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc(Oc3ccncc3)c2)o1	78992721	KPIJVSLYMUWZAZ-UHFFFAOYSA-N	294.310	4.028	0	40	CIAB	
CC[C@@H](C)c1ccc(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cc1	102278472	QMYUZVLQEQHTQN-RMRKRWHISA-N	269.388	4.351	0	40	CIAB	
C[C@H](NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1Cl	102445507	NZMMCAFBIXEOHH-XUXIUFHCSA-N	291.822	4.344	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(C)cc1C)c1ccccc1	222842715	IUCJBFUZIWZVRX-QGZVFWFLSA-N	267.372	4.185	0	40	CIAB	
Nc1ccc(Cl)c(Oc2ccc(Cl)cc2)c1	228957605	SHFQEACKNQDJHS-UHFFFAOYSA-N	254.116	4.368	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1ccc(C(=O)OCC)cc1	575362070	ZBESHCCANFYDGR-CYBMUJFWSA-N	276.376	4.262	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1Cl)C1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12	52787	KTOXLRYYISIHNX-MWIITBMESA-N	296.197	4.224	0	40	CIAB	
Cc1ccc2c(C)c(-c3ccccc3)c(=O)oc2c1	58034	WSPZLPMSNLJMGL-UHFFFAOYSA-N	250.297	4.077	0	40	CIAB	biogenic
C[C@H]1C[C@H](C)CN(C(=O)c2c(Cl)cccc2Cl)C1	279222	VDYUXIBSZHLPRP-UWVGGRQHSA-N	286.202	4.112	0	40	CIAB	
COc1ccccc1CNc1cccc2ccccc12	571252	OBABDNBILCMGDL-UHFFFAOYSA-N	263.340	4.461	0	40	CIAB	
O=C(Nc1ccccc1Cc1ccccc1)C1CCCC1	3360402	VCWQNHKARFTNTQ-UHFFFAOYSA-N	279.383	4.406	0	40	CIAB	
CC[C@@H]1CC[C@]2(C)c3[nH]c4ccccc4c3CCCN2C1	4044457	VWIGIUHQLACFJB-AUUYWEPGSA-N	282.431	4.451	0	40	CIAB	biogenic
Cc1ccc(Cl)cc1NC(=O)C1=Cc2ccccc2OC1	5034323	WNFQCTBADYUOCE-UHFFFAOYSA-N	299.757	4.063	0	40	CIAB	
O=C(NCc1ccc(Cl)cc1)Nc1cccc(Cl)c1	5671184	LEPFFVCIYCHHIL-UHFFFAOYSA-N	295.169	4.315	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)Cn1c(C)cc2ccccc21	6613944	DCIUSGUORIIZMT-UHFFFAOYSA-N	296.345	4.036	0	40	CIAB	
Cc1cc2cc(CNc3ccccc3)c(=O)[nH]c2cc1Cl	12493101	VBQHZQHIKBGMRN-UHFFFAOYSA-N	298.773	4.102	0	40	CIAB	
Cc1ccc(SCC(=O)NC[C@@H](C)c2ccccc2)cc1	15402736	XUHVVQKYLGNBSL-OAHLLOKOSA-N	299.439	4.007	0	40	CIAB	
Cc1ccc(O)c(NC(=S)Nc2ccccc2Cl)c1	17023123	QGNBVULBRKJFTK-UHFFFAOYSA-N	292.791	4.163	0	40	CIAB	
CC(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1	36719677	CTKVMELLSYGECB-UHFFFAOYSA-N	294.272	4.487	0	40	CIAB	
CCc1cccc(C)c1NC(=O)NC1CCC(C)CC1	40095905	ARFKSZAGMZUSPP-UHFFFAOYSA-N	274.408	4.258	0	40	CIAB	
Cc1cccc(CCC(=O)c2cc(F)cc(F)c2)c1	43212011	SHNGIUQYYKTCDG-UHFFFAOYSA-N	260.283	4.089	0	40	CIAB	
Cc1ccccc1NC(=O)c1ccc(OCC2CC2)cc1	55105896	GXFUPANWKKJJPW-UHFFFAOYSA-N	281.355	4.036	0	40	CIAB	
CCCN(CCC)Cc1ccc(SC(=O)N(C)C)cc1	75108118	RBJKRBSOHORRDA-UHFFFAOYSA-N	294.464	4.082	0	40	CIAB	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C2	100133142	ACTRLDZRLKIJEH-SUCNGJPUSA-N	284.399	4.458	0	40	CIAB	in-vitro
Fc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@H](c1ccccc1)N2	100931072	FTARFUAQODEMLY-JCGIZDLHSA-N	283.346	4.460	0	40	CIAB	
CC[C@@H]1CC[C@@H](CC)N1C=[N+]1[C@H](CC)CC[C@H]1CC	117032296	KVXUYDYDLUMXIL-QBPKDAKJSA-N	265.465	4.031	0	40	CIAB	
CC(C)(C)C(=O)c1ccccc1OC(F)(F)C(F)F	575242753	GWLRYCCYMCLQBB-UHFFFAOYSA-N	278.245	4.152	0	40	CIAB	
O=C(Cc1cccs1)c1cc(F)c(Cl)c(F)c1	575357865	XULWDZURLHQRCV-UHFFFAOYSA-N	272.703	4.105	0	40	CIAB	
CCc1c(C(C)C)[nH]c2c(C(F)(F)F)cccc2c1=O	685938728	UNYMBNJBDSMKOD-UHFFFAOYSA-N	283.293	4.233	0	40	CIAB	
CC(C)CNCc1cccc(Oc2ccccc2)c1	251576	CKNSVWAZMMVGKV-UHFFFAOYSA-N	255.361	4.225	0	40	CIAB	
CCC(C)(C)C(=O)NC(c1ccccc1)c1ccccc1	372596	HXVBJVHNEUTPDB-UHFFFAOYSA-N	281.399	4.328	0	40	CIAB	
CC1(C)C[C@@H]2C(=O)c3ccccc3N[C@H]2c2ccccc21	1578739	YELPSWNUSCYROL-YOEHRIQHSA-N	277.367	4.334	0	40	CIAB	
CCCC(=O)Nc1ccc(O)c2c1[C@H]1CCCCC[C@H]21	1634608	LWCHKQVAKNOFOB-RYUDHWBXSA-N	273.376	4.276	0	40	CIAB	
CCCCN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O	5215140	HZWMWOGFBNPDCC-APBFJCRLSA-N	287.384	4.079	0	40	CIAB	
O=C(CSc1ccc(Cl)cc1)Nc1cccc(F)c1	6123817	NWOLXMMWNIZWSH-UHFFFAOYSA-N	295.766	4.210	0	40	CIAB	
CC[C@H](C)[C@H](C(=O)Nc1ncc(C)s1)c1ccccc1	6969183	PPZMBZZDVVIREA-FZMZJTMJSA-N	288.416	4.220	0	40	CIAB	
Cc1cc(C)c2c(O)c(CN3CCCC[C@@H]3C)c(C)nc2c1	8717416	DPOUHLUCOAIRPK-AWEZNQCLSA-N	298.430	4.240	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccc3c4c(cccc24)CC3)c1	11002607	OYPFDVOBFOOQEG-UHFFFAOYSA-N	287.362	4.499	0	40	CIAB	
CC(C)c1ccc(C(=O)N[C@H](C)c2ccccc2F)cc1	12767998	OUZHYJKATNENGY-CYBMUJFWSA-N	285.362	4.440	0	40	CIAB	
Cc1oc2c(C)c3o/c(=N/O)c4c(c3cc2c1C)CCCC4	13693551	SWFGMXBBYDZOOD-VHEBQXMUSA-N	297.354	4.273	0	40	CIAB	
CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(C)cc1	14022488	GEAMAUOILVEPBG-QGZVFWFLSA-N	283.371	4.100	0	40	CIAB	
CCC[C@@H](C)NC(=O)c1c(-n2cccc2)sc(C)c1C	24973434	AZHOAXNIKJFLEH-LLVKDONJSA-N	290.432	4.074	0	40	CIAB	
O[C@@H](c1ccc(F)cc1)c1cccc2ccccc12	38777404	YXOYRHMRZRODDL-KRWDZBQOSA-N	252.288	4.061	0	40	CIAB	
Cc1cc(C)cc(CN2CCC[C@H](C(F)(F)F)C2)c1	39985835	HQJRXWTYWSISFZ-AWEZNQCLSA-N	271.326	4.078	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)N[C@H](C)C(C)C	40098072	XYKSQSPNPMTYML-CYBMUJFWSA-N	262.397	4.284	0	40	CIAB	
CC[C@@H](C(=O)NC[C@@H](C)c1ccccc1)c1ccccc1	40160128	JFUHSMFCSYLSMD-CRAIPNDOSA-N	281.399	4.100	0	40	CIAB	
O=C(CCC1CCCCC1)c1ccnc(Cl)c1	43210625	XBROWUSHOAEPJB-UHFFFAOYSA-N	251.757	4.278	0	40	CIAB	
O=Cc1cc(Br)c(-c2cccc(Cl)c2)o1	85395515	GDPMZQGLQZJZDO-UHFFFAOYSA-N	285.524	4.175	0	40	CIAB	
Cc1cc(C(=O)c2cc(Cl)ccc2F)ccc1F	89064303	BPVPWRSXFVMREF-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CCOc1ccc(C(=O)N[C@H](CC)c2ccccc2)cc1C	224208174	LUBHYZUHJYOQFN-QGZVFWFLSA-N	297.398	4.275	0	40	CIAB	
Cc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1	339716	XJCRJGHRODYNES-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Cc1ccc2c(c1)N=C(c1ccc(Cl)cc1)CO2	1404536	MVFYNYBOUMHDPN-UHFFFAOYSA-N	257.720	4.162	0	40	CIAB	
COc1ccccc1C(=O)CCc1cc(C)ccc1C	2517527	CGUSWPFRCURQEB-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cc1ccc(NC(=O)N[C@H](C)c2ccc(C)cc2C)cc1	2765823	LZGKZUZLEUZCKU-OAHLLOKOSA-N	282.387	4.495	0	40	CIAB	
O=Cc1ccc(CSc2nc3ccccc3s2)s1	3239655	PJRWFJRPMXRIBH-UHFFFAOYSA-N	291.422	4.463	0	40	CIAB	
COc1ccc(NC(=O)/C=C/c2cccs2)cc1Cl	3297443	INLCSYYCVSRDTF-FNORWQNLSA-N	293.775	4.062	0	40	CIAB	
Cc1cnc(NC(=O)c2ccc(C(C)(C)C)cc2)s1	3428324	PCVXTLHBYCDVKS-UHFFFAOYSA-N	274.389	4.001	0	40	CIAB	
CC[C@@H](NC(=O)c1cc2ccccc2o1)c1cccs1	4551700	LDFFLVMSYSQEQW-GFCCVEGCSA-N	285.368	4.375	0	40	CIAB	
CCOc1ccc(/C=N/c2ccc(C)c(C)c2)cc1C(=O)O	6963930	PMCIVCZXYYWSRB-YBFXNURJSA-N	297.354	4.151	0	40	CIAB	
CC[C@@H](NC(=O)Nc1cccc(OC)c1)c1ccc(C)cc1	8078703	YOWQQULPEFFBHL-QGZVFWFLSA-N	298.386	4.276	0	40	CIAB	
CC1CCN(C(=O)c2ccccc2SC(C)C)CC1	8478988	SYYDBDACOGFQAQ-UHFFFAOYSA-N	277.433	4.059	0	40	CIAB	
Cc1cccc(COc2c(Cl)cc(CO)cc2Cl)c1	8727687	OVVQTPPDOBULOY-UHFFFAOYSA-N	297.181	4.373	0	40	CIAB	
Cc1ccc2oc(C(=O)N(C)Cc3ccc(C)o3)c(C)c2c1	12021863	GMOPVRCFWZXNJH-UHFFFAOYSA-N	297.354	4.223	0	40	CIAB	
CC[C@@H](NC(=O)Cc1cccs1)c1ccc(Cl)cc1	12987311	SBFDWUZEZRXERI-CQSZACIVSA-N	293.819	4.212	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccccc2Cl)cc1	13787049	AJPLEQXSAWKUJG-UHFFFAOYSA-N	276.792	4.457	0	40	CIAB	
Fc1cccc(CSc2nc3ncc(Cl)cc3[nH]2)c1	17835607	PLWMMZJDYAWWQM-UHFFFAOYSA-N	293.754	4.043	0	40	CIAB	
COc1ccc(Nc2nc3ccccc3s2)cc1OC	20305702	VALXZBOFUKZNBR-UHFFFAOYSA-N	286.356	4.057	0	40	CIAB	
O=C(Nc1cc(Cl)ccc1Cl)OCC(F)(F)F	32628903	IAAUBGSWPKMTJQ-UHFFFAOYSA-N	288.052	4.104	0	40	CIAB	in-vitro
Cc1cccc(NC(=O)c2cc3cccc(C)c3o2)c1	41306630	XOJRQWLDAKIQKK-UHFFFAOYSA-N	265.312	4.302	0	40	CIAB	
O=C(Cc1cccc(Cl)c1)Nc1ccccc1Cl	67786312	HGXLLURBPSPQLD-UHFFFAOYSA-N	280.154	4.175	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc(C(C)(C)C)cc2)c(N)c1	70462809	MBZWXMZVUOBZAS-UHFFFAOYSA-N	296.414	4.435	0	40	CIAB	
CC[C@@H](N)c1ccc(SCc2ccccc2)nc1C	72224499	AGFHLGOGYFBHTC-OAHLLOKOSA-N	272.417	4.092	0	40	CIAB	
Cc1ccc(C)c2c(Nc3cccc(C(=O)O)c3)ccnc12	78401430	HKPVFVGINOJVDA-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
CC1CCN([C@H](C)c2ccc(Br)cc2)CC1	83442707	XKMIIXQBXDJMMI-GFCCVEGCSA-N	282.225	4.242	0	40	CIAB	
CCC[C@@]1(C(F)(F)F)CCCN1C(=O)[C@H]1CC=CCC1	89949922	VJKFHVZYPZLBOS-JSGCOSHPSA-N	289.341	4.066	0	40	CIAB	
CC(C)[C@H]1CCCC[C@H]1NCc1cnc(Cl)s1	95941307	WIOMUAHOHAVADM-VXGBXAGGSA-N	272.845	4.101	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)[C@H](C)c1ccccc1	96026215	QTVCJRRTKPECMA-HUUCEWRRSA-N	261.409	4.123	0	40	CIAB	
Cc1cc(-c2nc3cc(N)ccc3o2)ccc1Cl	138240014	WWXVVWFAMARLCF-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
CCC[C@](C)(OCC)C(=O)Nc1ccc(OC(C)C)cc1	225691529	LPRWRBNRUOWWKD-KRWDZBQOSA-N	293.407	4.008	0	40	CIAB	
C[C@H](Cl)C(=O)c1cccc(OCc2ccccc2)c1	382703209	QJLCWLNZZFQCBY-LBPRGKRZSA-N	274.747	4.076	0	40	CIAB	
CC[C@H]1C=C(c2ccccc2)C=CN=C1N(CC)CC	343279	YFBTWISULVPSAR-HNNXBMFYSA-N	268.404	4.364	0	40	CIAB	
COc1cc([C@H]2CCCC[C@H]2C)cc(OC)c1OC	345983	VCDGNEFZHCOYRB-YPMHNXCESA-N	264.365	4.006	0	40	CIAB	
O=C(Nc1cc2c3c(cccc3c1)CC2)c1ccccc1	386597	OQSKXTPNIXRPJO-UHFFFAOYSA-N	273.335	4.191	0	40	CIAB	
Cn1c(Cl)c(C(=O)Nc2ccccc2)c2ccccc21	1389599	RZXCKHSAQWRMSH-UHFFFAOYSA-N	284.746	4.084	0	40	CIAB	
O=C(CCc1nc2ccccc2s1)c1ccccc1	1422499	KJZDZSKCFBHGIQ-UHFFFAOYSA-N	267.353	4.112	0	40	CIAB	
Cc1cccc(OCCSCc2nc3ccccc3[nH]2)c1	1805674	ASHAMCREPXTDMT-UHFFFAOYSA-N	298.411	4.184	0	40	CIAB	
Cc1ccc(N[C@H](C(=O)O)c2ccc(Cl)cc2)cc1C	4244714	YLXBJURKSJUYFD-HNNXBMFYSA-N	289.762	4.195	0	40	CIAB	
Fc1ccc2c(c1)[C@H]1OCC[C@@H]1[C@H](c1ccccc1)N2	4454681	AECRXVHTIRYSNF-COXVUDFISA-N	269.319	4.070	0	40	CIAB	
CC(C)CCNC(=O)/C=C/c1ccc(C(C)(C)C)cc1	5907387	RWBKIFVEDZIKLE-DHZHZOJOSA-N	273.420	4.160	0	40	CIAB	
Cc1ccc2c(Cl)c(C(=O)NC(C)C)sc2c1	6279361	KXVQVRTTWVEZMD-UHFFFAOYSA-N	267.781	4.001	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1	8060284	UOUGVUUUKFKRNI-UHFFFAOYSA-N	265.356	4.126	0	40	CIAB	
Cc1oc(-c2ccccc2)nc1C(=O)Nc1ccc(F)cc1	9314128	VWARVTKOQMFFOQ-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
CCc1ccc(NC(=O)N2[C@@H](C)CCC[C@H]2C)cc1	13325342	CZKLALLOVRMKEL-BETUJISGSA-N	260.381	4.044	0	40	CIAB	
Cc1ccccc1Oc1nc2ccccc2nc1Cl	13362941	XNDWXCMHMUMAAA-UHFFFAOYSA-N	270.719	4.384	0	40	CIAB	
Fc1ccc(Cn2c(C3CC3)nc3ccccc32)cc1	13494380	HHISECYQACLLTL-UHFFFAOYSA-N	266.319	4.101	0	40	CIAB	
Cc1ccc(SCC(=O)N2c3ccccc3C[C@H]2C)cc1	13596386	GEGCBASDVUNPNC-CQSZACIVSA-N	297.423	4.065	0	40	CIAB	
CCC[C@@H](C)COc1ccc(C(F)(F)F)cc1N	14629457	ZTDDQPIEOHKFOD-SECBINFHSA-N	261.287	4.103	0	40	CIAB	
CC[C@H](NC(=O)CCSc1ccccc1)c1ccccc1	20111439	ZNGYAACOCKGUNI-KRWDZBQOSA-N	299.439	4.436	0	40	CIAB	
CC(=O)c1c(C)nc(-c2ccccc2)nc1SC(C)C	27789629	VYHFSNPZQQCCGE-UHFFFAOYSA-N	286.400	4.155	0	40	CIAB	
Cc1ccc(-c2ccc(C(=O)NC3CCCC3)o2)cc1C	33851504	DGLSNQCXIUBMAN-UHFFFAOYSA-N	283.371	4.236	0	40	CIAB	
Cc1ccc(C)c(C(=O)c2c(F)cccc2Cl)c1	37353579	RAHGWBMAEYVVCI-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
Cc1noc(C)c1CSC1=Nc2ccccc2CS1	40465962	OZXGSABHQOELDA-UHFFFAOYSA-N	290.413	4.459	0	40	CIAB	
O=C(O)CCCCCCC(=O)c1ccc(F)cc1Cl	43214158	LRQSSEIFGIWXTB-UHFFFAOYSA-N	286.730	4.087	0	40	CIAB	
Cc1noc(C)c1CNc1ccc2nc(C3CC3)sc2c1	63890176	OJIXGYLJULMMIT-UHFFFAOYSA-N	299.399	4.391	0	40	CIAB	
CSc1ccc(C(=O)c2cccc(F)c2Cl)cc1	95917259	RVJIZJNPGFVPOE-UHFFFAOYSA-N	280.751	4.432	0	40	CIAB	
CC(C)c1ccccc1NC(=O)[C@H]1C[C@H]2CC[C@H]1C2	102062308	IAGZWWQGNVNWNS-YDHLFZDLSA-N	257.377	4.185	0	40	CIAB	
C[C@@H](NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)c1ccccc1Cl	102445508	NZMMCAFBIXEOHH-ZOBORPQBSA-N	291.822	4.344	0	40	CIAB	
CC[C@H](C(=O)c1ccc(OC)cc1C)c1ccccc1	164532241	QMUNUAUWNOJVCO-INIZCTEOSA-N	268.356	4.380	0	40	CIAB	
CCNc1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1	226285349	IZJDZWDNXGSMCR-UHFFFAOYSA-N	282.387	4.494	0	40	CIAB	
CC[C@H](C)C(=O)c1ccc(Br)cc1Cl	229249201	RLADZZVUTLRCCR-ZETCQYMHSA-N	275.573	4.331	0	40	CIAB	
Fc1cc(F)c(OC2CCCCC2)c(Br)c1	309236669	CCUUIEVURUBTGF-UHFFFAOYSA-N	291.135	4.439	0	40	CIAB	
O=C(CCCCBr)c1ccc(F)c(Cl)c1	382691160	IJGQYWBEFKBDQI-UHFFFAOYSA-N	293.563	4.227	0	40	CIAB	
NC(=S)c1sccc1CSc1ccc(Cl)cc1	165149	KNLLTKJLBZOGTL-UHFFFAOYSA-N	299.873	4.328	0	40	CIAB	
Nc1cc(Cl)cc2c1-c1ccc(Cl)cc1C2	1673266	URJBGHVJRMSKRN-UHFFFAOYSA-N	250.128	4.147	0	40	CIAB	
C[C@H](Nc1nc(Cl)nc2ccccc12)c1ccccc1	2394033	RPGHTMMYAWEOGC-NSHDSACASA-N	283.762	4.456	0	40	CIAB	
CN(C(=O)/C=C/c1cnc2ccccc2c1)C1CCCCC1	4052077	FEJVJOUIEKCFIG-VAWYXSNFSA-N	294.398	4.039	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)Nc1c[nH]c2ccccc12	5299939	UPMLRDPJAFMAPT-UHFFFAOYSA-N	285.734	4.465	0	40	CIAB	
CC[C@@H](C)c1ccc2oc(-c3ccc(N)cc3O)nc2c1	5610890	QAUBQMCNFNMNDS-SNVBAGLBSA-N	282.343	4.296	0	40	CIAB	
COc1ccccc1NC(=S)Nc1cc(C)cc(C)c1	13788774	WYOHSZYBDIIWMZ-UHFFFAOYSA-N	286.400	4.121	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccc(C)cc2C)C1(C)C	16467620	YEFIHKSWLGFEPZ-ZBFHGGJFSA-N	271.404	4.480	0	40	CIAB	
CC1CCN(C(=O)[C@@H](C)Sc2ccc(Cl)cc2)CC1	20238512	GICQBOGNXMWPIE-GFCCVEGCSA-N	297.851	4.079	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)c1c[nH]c2ccccc12	24769053	JOTTWLHIBYVHKP-UHFFFAOYSA-N	284.746	4.382	0	40	CIAB	
CC(C)(C)c1ccc(OC[C@H]2CCNC2)c(C(C)(C)C)c1	42770488	SXMRYZPPCXQBEU-AWEZNQCLSA-N	289.463	4.270	0	40	CIAB	
S=C(SCc1ccccc1Cl)N1CCCCC1	71258413	XQNUDZWPFGEDIE-UHFFFAOYSA-N	285.865	4.344	0	40	CIAB	
Cc1cccc(CC(=O)N2CCC(c3cccs3)CC2)c1	75157012	QISMWFXSILPHEK-UHFFFAOYSA-N	299.439	4.005	0	40	CIAB	
Clc1ccc(Cl)c(CNc2cccnc2)c1	83394481	KYFCVUZTMXTWOX-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](C(=O)NCc2cc3ccccc3[nH]2)C1(C)C	84671014	LRQBTPVLXKUXGS-WBVHZDCISA-N	296.414	4.023	0	40	CIAB	
CCc1ccccc1[C@@H](O)c1cccc(Br)c1	95730220	RNSOZSPIIHPGSL-HNNXBMFYSA-N	291.188	4.093	0	40	CIAB	
CO[C@H](C)c1cccc(-c2cccc3c(N)ccnc23)c1	96165153	ZDIRZIREUAWZPB-GFCCVEGCSA-N	278.355	4.191	0	40	CIAB	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1cc(Cl)ccc1F	102416183	SAAIXZPHZCVAFA-DCAQKATOSA-N	281.758	4.244	0	40	CIAB	
Cc1ccc(C)c(C(=O)NC(C)(C)Cc2ccccc2)c1	224052550	JOXWQLBSMNBOOO-UHFFFAOYSA-N	281.399	4.055	0	40	CIAB	
CCc1ccc(NC(=O)CCc2ccc(OC)c(C)c2)cc1	224575244	HPBWIIOVLGMBDC-UHFFFAOYSA-N	297.398	4.137	0	40	CIAB	
C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)CC(=O)C[C@H]12	245239312	HPGVUTVMDZKEBU-JUGSLNMQSA-N	288.431	4.167	0	40	CIAB	
CCC[C@@H](c1ccc([C@@H](CCC)N(C)C)cc1)N(C)C	255190467	XJUDNOQRBRDKBI-HDICACEKSA-N	276.468	4.492	0	40	CIAB	
Fc1cccc(Cl)c1-c1cncc(Br)c1	300982961	SFWDWUHZOSKSKS-UHFFFAOYSA-N	286.531	4.304	0	40	CIAB	
Cc1cccc(CNc2nccn2Cc2ccccc2)c1C	508475661	XFPCHSALRXCANZ-UHFFFAOYSA-N	291.398	4.160	0	40	CIAB	
C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(Cl)c(Cl)c2)C1	183657	UPKPFYYEELBRDT-NXEZZACHSA-N	286.202	4.112	0	40	CIAB	
CC(C)COc1cccc(C(=O)Nc2cccc(F)c2)c1	513664	VYNXMVKUSKRIDO-UHFFFAOYSA-N	287.334	4.113	0	40	CIAB	
CCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(C)cc1	519978	SJTNUIAAUHSBKO-OAHLLOKOSA-N	298.411	4.144	0	40	CIAB	
CSc1cccc(NC(=O)c2cc3ccccc3o2)c1	3325431	PDYDITQONLOEAT-UHFFFAOYSA-N	283.352	4.407	0	40	CIAB	
Cc1cccc(Cn2c(C3CC3)nc3ccccc32)c1	4908440	AAKPSPRSEUDGIY-UHFFFAOYSA-N	262.356	4.270	0	40	CIAB	
C[C@@H]1[C@H](C(=O)c2ccc(-c3ccccc3)cc2)N1C(C)(C)C	5046012	JDPACBNWJBMGSW-BOUCVHLYSA-N	293.410	4.408	0	40	CIAB	
O=C(c1ccc2ccccc2n1)N1CCC[C@@H]2CCCC[C@@H]21	10448427	CZVUXNYRUABXEV-YJBOKZPZSA-N	294.398	4.030	0	40	CIAB	
CCCNC(=O)c1oc2c(ccc3ccccc32)c1C	14197062	KZKQUWXGLZKZND-UHFFFAOYSA-N	267.328	4.034	0	40	CIAB	
CCCCSC(=S)c1nc2ccccc2nc1C	16639370	INXFPIWRSHWKPK-UHFFFAOYSA-N	276.430	4.147	0	40	CIAB	
O=Cc1c(Cl)cccc1OCc1ccccc1Cl	19993240	NJXHAOCJJBWXMS-UHFFFAOYSA-N	281.138	4.385	0	40	CIAB	in-vitro
Cc1ccc(C(=O)N2CCCCC[C@@H]2c2cccn2C)cc1	25462030	WLBSSKUQVLAJSD-GOSISDBHSA-N	296.414	4.091	0	40	CIAB	
Clc1ccc(CNc2nc3ccccc3o2)cc1	29218951	HTPRDGVIIDHJCQ-UHFFFAOYSA-N	258.708	4.093	0	40	CIAB	
Cc1nc(-c2ccc(NC(=O)c3sccc3C)cc2)co1	32776576	RJEDWMWWOYFAMK-UHFFFAOYSA-N	298.367	4.272	0	40	CIAB	
COC(=O)c1cc(Nc2ccc(C)cc2)c2ccccc2n1	38486570	KROOKNBGYICPPC-UHFFFAOYSA-N	292.338	4.073	0	40	CIAB	
Cc1cc(F)ccc1C(=O)c1cccc(Br)c1	55199319	WFBSJFBYVRZRDR-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
CCOc1ccccc1C(=O)c1cccc2ccccc12	70941196	UDBWMELYIQHBNW-UHFFFAOYSA-N	276.335	4.470	0	40	CIAB	
CCCN(CCC)c1ccc(C(=O)c2ccccc2)c(C)n1	72224328	IZPWQTVNZGLGKS-UHFFFAOYSA-N	296.414	4.247	0	40	CIAB	
O=C(c1ccc(Cl)cc1C(F)(F)F)C(F)(F)F	100800089	QAUJURJHILEUOW-UHFFFAOYSA-N	276.563	4.104	0	40	CIAB	
C[C@H](SCc1ccccc1)C(=O)NCC1CCCCC1	223413549	AUJWNVPOSGBNIH-AWEZNQCLSA-N	291.460	4.005	0	40	CIAB	
COc1cc2c(cc1NC(=O)c1ccccc1C)CCCC2	408923664	HAGOWXPNKYSKEX-UHFFFAOYSA-N	295.382	4.135	0	40	CIAB	
O=C(c1ccc(-c2ccccc2)c(F)c1)C1CCC1	575357540	LGJDVUCHEFWXLV-UHFFFAOYSA-N	254.304	4.476	0	40	CIAB	
CCc1cccc2[nH]c(-c3ccccc3)c(C)c(=O)c12	685938155	DPOOXZRASHDOMF-UHFFFAOYSA-N	263.340	4.066	0	40	CIAB	
c1ccc(Nc2nnc(Nc3ccccc3)s2)cc1	277150	IFBVXTYQCVAYLA-UHFFFAOYSA-N	268.345	4.025	0	40	CIAB	
COc1ccc(-c2cc(Br)cs2)cc1	480788	ZZOXOAVROZWAJG-UHFFFAOYSA-N	269.163	4.186	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)c1ccc(C)cc1C	558015	SCEXQTLYUPUHKU-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
COc1ccc(C(C)(C)C)cc1C(=O)c1ccccc1	1724603	RJOYVCSGRWHVCN-UHFFFAOYSA-N	268.356	4.224	0	40	CIAB	
Cc1cc(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3	2135844	IQOGKXXIRTXCLK-UHFFFAOYSA-N	284.355	4.129	0	40	CIAB	biogenic
CCCCCCNCc1cccc(Br)c1	2178098	DKYYAOSKWCUOQO-UHFFFAOYSA-N	270.214	4.119	0	40	CIAB	
O=C(O)C(c1ccccc1)(c1ccccc1)c1cccs1	4683133	BURKTUOMUKXJQK-UHFFFAOYSA-N	294.375	4.167	0	40	CIAB	
Cc1ccc2nc(-c3ccccc3O)c(NC(C)(C)C)n2c1	4848461	ISAXPAZPYDNILS-UHFFFAOYSA-N	295.386	4.226	0	40	CIAB	
Cc1ccc(C)c(-c2csc(-c3ccccn3)n2)c1	7845272	PCFMVWWMFUCBOJ-UHFFFAOYSA-N	266.369	4.489	0	40	CIAB	
CSc1ccc(NC(=O)CCC(=O)c2ccccc2)cc1	8024075	RHXGGBFHHKSELN-UHFFFAOYSA-N	299.395	4.010	0	40	CIAB	
CCc1c(C(=O)c2ccc[nH]2)oc2ccc(Cl)cc12	12748500	LUCRYVDHOOGMDY-UHFFFAOYSA-N	273.719	4.208	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=O)N[C@H](C)c1ccccc1	12897190	UYDGJGLBZGLOBN-HUUCEWRRSA-N	282.387	4.116	0	40	CIAB	
CCCn1c(=S)[nH]c2ccc(C(F)(F)F)cc21	13142330	WQJPVWAGTNRUIJ-UHFFFAOYSA-N	260.284	4.128	0	40	CIAB	
C[C@H]1C[C@@H](c2ccccc2)Nc2nc3ccccc3n21	13216347	VAGIBOBEIYQCAC-WFASDCNBSA-N	263.344	4.154	0	40	CIAB	
O=C(Oc1ccc(Cl)cc1)c1cc(-c2ccccc2)on1	15669782	AATJGKASUVVDAH-UHFFFAOYSA-N	299.713	4.214	0	40	CIAB	
CC[C@@H](CNC(=O)Nc1cccc(C)c1)c1ccccc1	18181941	GBOGNMFULSJCKD-HNNXBMFYSA-N	282.387	4.310	0	40	CIAB	
CSc1ccccc1C(=O)N[C@H](C)c1ccc(C)cc1	20110857	CMQGDMGASNCTGY-CYBMUJFWSA-N	285.412	4.208	0	40	CIAB	
CC(C)[C@@H](C)N[C@H](C)c1ccc(Br)cc1	20523305	ZLDFRHYSKSVRAJ-GHMZBOCLSA-N	270.214	4.144	0	40	CIAB	
CC(C)(C)c1ccc(CCC(=O)Nc2nccs2)cc1	28232844	DXFCQDFEMQESNJ-UHFFFAOYSA-N	288.416	4.012	0	40	CIAB	
CN[C@@H](C)c1ccccc1Oc1cccc(Cl)c1	34666055	BTBHKIUUQSSFGT-NSHDSACASA-N	261.752	4.413	0	40	CIAB	
Fc1ccccc1OCc1nc2ccccc2n1C(F)F	40042657	IYJQWOAGAYPTQK-UHFFFAOYSA-N	292.260	4.150	0	40	CIAB	
CC[C@H](C)c1ccc(OC[C@H]2CCCNC2)c(Cl)c1	42775072	LRLSKFFTAWXGSJ-STQMWFEESA-N	281.827	4.232	0	40	CIAB	
CC(C)c1[nH]c2ncccc2c1CN1C[C@@H](C)C[C@H](C)C1	57467276	MBPAYKWAGVAOKS-KBPBESRZSA-N	285.435	4.164	0	40	CIAB	
O=C(C1CCCC1)N1CCC(c2cc3ccccc3[nH]2)CC1	71840049	MRLRRYBXUZMWQM-UHFFFAOYSA-N	296.414	4.064	0	40	CIAB	
Clc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1	72211469	YDLVJJSSKTWUBK-MRXNPFEDSA-N	286.806	4.462	0	40	CIAB	
Cc1ccc(-c2ccc(Br)cc2F)o1	73638373	SZWYGCBLBBJZEE-UHFFFAOYSA-N	255.086	4.157	0	40	CIAB	
CCOc1ccc(C(=O)c2cccc(SC)c2)cc1	95917219	WFNGFIJUZKITNN-UHFFFAOYSA-N	272.369	4.038	0	40	CIAB	
CCOC(=O)c1ccc2c(c1)sc1ccccc12	196185604	FKVNRQGGNSXIDN-UHFFFAOYSA-N	256.326	4.231	0	40	CIAB	
O=C(NC1CCCCCCC1)c1conc1-c1ccccc1	225872505	WLFUEWKPCZOPJL-UHFFFAOYSA-N	298.386	4.184	0	40	CIAB	
CC(C)[C@@H]1CC(=O)c2ccccc2N1C(=O)OC(C)(C)C	238178774	UBJBGPBYVZAHBJ-AWEZNQCLSA-N	289.375	4.039	0	40	CIAB	
Cc1cc(OCc2ccccc2)ccc1C(=O)[C@H](C)Cl	382697802	LZCKNAYYXJDSJD-ZDUSSCGKSA-N	288.774	4.384	0	40	CIAB	
C[C@@H]1CCN(C(=O)c2ccc(Oc3ccccc3)o2)C[C@@H]1C	501647760	SRXNKRFXSCYOEI-KGLIPLIRSA-N	299.370	4.190	0	40	CIAB	
COC(=O)c1ccc(-c2ccc(C(F)F)s2)cc1	575629110	JQZFATSKDDFJPH-UHFFFAOYSA-N	268.284	4.139	0	40	CIAB	
O=C(O)c1cc(-c2cccc(Cl)c2)oc1C(F)(F)F	113626	BGEHYUUZQNQUMV-UHFFFAOYSA-N	290.624	4.317	0	40	CIAB	
Clc1ccc(-c2noc(-c3ccc(Cl)nc3)n2)cc1	1383372	DVMXAYUHZALABX-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
CCCNC(=O)c1cc2cc(Oc3ccccc3)ccc2[nH]1	4671635	IYUVJNKWJRAOPP-UHFFFAOYSA-N	294.354	4.100	0	40	CIAB	
Cc1cccc(-c2c(N)oc3ccc(Cl)cc3c2=O)c1	6760271	GQBVAQMCDVUNJG-UHFFFAOYSA-N	285.730	4.004	0	40	CIAB	
CCC[C@H](O)c1nc2ccccc2n1Cc1ccccc1C	12627906	SNIIGYZMJKIJPJ-SFHVURJKSA-N	294.398	4.227	0	40	CIAB	
Cc1ccc(C(=O)N(C)[C@@H]2CCCc3ccccc32)cc1	12894875	PYKDVGJVLRKIMB-GOSISDBHSA-N	279.383	4.145	0	40	CIAB	
Cc1ccc(Oc2cc(C)nc(-c3ccccc3O)n2)cc1	13124384	KQRWIPNAETYRFB-UHFFFAOYSA-N	292.338	4.258	0	40	CIAB	
O=C(CCC1CCCCC1)Nc1ccc(S)cc1	16428227	SZROJZMXMOBYCR-UHFFFAOYSA-N	263.406	4.274	0	40	CIAB	
O=C(c1ccccc1)[C@@H](c1ccccc1)c1ccc(O)cc1	16887696	NYNQPHLKQQWYQE-IBGZPJMESA-N	288.346	4.407	0	40	CIAB	in-vitro
COc1ccc(CN2CCC[C@@H](C)C2)c2ccccc12	23282032	RTFFMZZSCRMNCK-CQSZACIVSA-N	269.388	4.080	0	40	CIAB	
COc1ccc(C(=O)c2c(Cl)cccc2Cl)cc1	37358462	UWGQATBUPNCDAU-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
O=Cc1ccccc1Oc1ccc(F)cc1Cl	37902309	UZBMNQQJHOTWNK-UHFFFAOYSA-N	250.656	4.084	0	40	CIAB	in-vitro
CCN(C(=O)c1ccc(C)c(-n2cccc2)c1)C1CCCC1	40070966	MGNLYVORXJUZID-UHFFFAOYSA-N	296.414	4.190	0	40	CIAB	
Cc1ccccc1[C@H]1CCCN1Cc1noc(C(C)(C)C)n1	48276404	AOZQRYQCMHPUBE-OAHLLOKOSA-N	299.418	4.013	0	40	CIAB	
Cc1ccc2nc(-c3cccc4ncccc34)[nH]c2c1	61415669	KUGCZESINVHLBV-UHFFFAOYSA-N	259.312	4.087	0	40	CIAB	in-vitro
O=C(CCC1CCCC1)Nc1c[nH]c2ccccc12	72401128	YCDQAWLZHGSAAN-UHFFFAOYSA-N	256.349	4.077	0	40	CIAB	
O=C(Nc1cccc(OCc2ccccc2)c1)C1CCCC1	78545326	WUKQGFXMIJADIO-UHFFFAOYSA-N	295.382	4.394	0	40	CIAB	
CCOC(=O)/C=C/c1c(Cl)ccc(Cl)c1Cl	83291620	FHGZTHUVFZSGKD-ZZXKWVIFSA-N	279.550	4.223	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1Cl)C1[C@H]2[C@@H]3CC[C@H](C3)[C@@H]12	100079813	KTOXLRYYISIHNX-VFTRBWTESA-N	296.197	4.224	0	40	CIAB	
CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(C)cc1C	113954125	FWTLKIZMHJAETC-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
O=C(CCc1ccccc1)c1cccc(OC(F)F)c1	164118855	ZPMZBFDDKFPBSS-UHFFFAOYSA-N	276.282	4.104	0	40	CIAB	
O=C(Cn1cc(Cl)c2ccccc21)OCc1ccccc1	201704686	KQNCWFKFPPIUFE-UHFFFAOYSA-N	299.757	4.038	0	40	CIAB	
Cc1ccc(C)c(NC(=S)NC2(C)CCCCC2)c1	225842442	RQNYJMIDARQRQW-UHFFFAOYSA-N	276.449	4.313	0	40	CIAB	
O=C(O)c1sc2c(Cl)cc(Cl)c(O)c2c1Cl	228940464	GLVLQSIGSVSOKV-UHFFFAOYSA-N	297.546	4.265	0	40	CIAB	
C[C@]12CCC3=C(CC[C@]4(C)CC(=O)CC[C@@H]34)[C@@H]1CCC2=O	253591031	NIKIBLCPJVVZHP-DKKFBQAASA-N	286.415	4.232	0	40	CIAB	
COc1cc(Br)ccc1OC1CCCCC1	380526533	BSKNFJQHKGPNRR-UHFFFAOYSA-N	285.181	4.169	0	40	CIAB	
Fc1cc(Br)ccc1SC(F)(F)F	584593831	UBZFMEZLUBAODE-UHFFFAOYSA-N	275.064	4.200	0	40	CIAB	
CC(C)c1ccc(NC(=O)CCc2ccccc2)cc1	335537	OJTXKJGEUZKCAB-UHFFFAOYSA-N	267.372	4.381	0	40	CIAB	
CCSc1nc(C)nc2sc3c(c12)CC[C@H](C)C3	413939	HBVWLWIMBMTAHP-QMMMGPOBSA-N	278.446	4.237	0	40	CIAB	
COc1ccc(C(=O)Oc2ccc(Cl)cc2Cl)cc1	505184	VCMIWFMENSPXMO-UHFFFAOYSA-N	297.137	4.221	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2nc3ccccc3s2)c1	512857	VOAMCFBPCLZIFA-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
Cc1ccc(-c2csc(NC(=O)CC(C)(C)C)n2)o1	3417060	RKTYEHNSNABURZ-UHFFFAOYSA-N	278.377	4.086	0	40	CIAB	
CCc1ccc(C(=O)Nc2c(C)cccc2CC)cc1	3548648	WOZIEUXBTHVGNC-UHFFFAOYSA-N	267.372	4.372	0	40	CIAB	
CC1=C[C@H](C)[C@](C)([C@@H]2O[C@H](C)CC(C)(C)O2)CC1	4027433	SCSBONVORAHFCA-DSJMHWKBSA-N	252.398	4.299	0	40	CIAB	biogenic
COc1ccc(Oc2cccc(C(F)(F)F)c2)c(N)c1	8306541	IUSIOCSBVOCMQX-UHFFFAOYSA-N	283.249	4.089	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2ccccc2Cl)cc1	10313832	ZXFKLHYPTSUCOZ-UHFFFAOYSA-N	273.763	4.220	0	40	CIAB	
Cc1cc(C)cc(NC(=S)N2c3ccccc3C[C@H]2C)c1	13839007	YPXWUGKSRYAJTA-CQSZACIVSA-N	296.439	4.451	0	40	CIAB	
CCCOc1ccccc1C(=O)Nc1ccc(C)c(C)c1	14036474	SLUJFLRUKIUWTP-UHFFFAOYSA-N	283.371	4.345	0	40	CIAB	
Cc1ccc(OC(=O)c2cc(C)nc3ccccc23)cc1	14466464	CZFMPIVXCGTAEZ-UHFFFAOYSA-N	277.323	4.071	0	40	CIAB	
C[C@H](NC1CCCC1)c1cccc(Br)c1	19883392	ZWNULXBVGWRADA-JTQLQIEISA-N	268.198	4.042	0	40	CIAB	
CC(C)c1ccc(C(=O)c2c(F)cc(F)cc2F)cc1	37358872	ZLHJJQSKCIVAQO-UHFFFAOYSA-N	278.273	4.458	0	40	CIAB	
CCNc1ccc(-c2nc3ccccc3s2)cc1	75824918	YOTWMBDNLPNRKE-UHFFFAOYSA-N	254.358	4.395	0	40	CIAB	
Cc1cc(Nc2ccc(F)cc2)nc(Nc2ccccc2)n1	95117410	KAMRBKMKCJHWGC-UHFFFAOYSA-N	294.333	4.411	0	40	CIAB	
COc1ccc(C(=O)c2ccc(Cl)c(C)c2)cc1F	95916519	YUXZYFHXYRHICZ-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
C[C@@H](NC(=O)Nc1ccc2c(c1)CCC2)[C@H]1C[C@H]2CC[C@H]1C2	104562212	WEIXNZMXKQYGCW-VNVHMNPZSA-N	298.430	4.122	0	40	CIAB	
CC[C@H](NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(C)cc1	104660899	GHYQIORFVDNWTG-DKIMLUQUSA-N	285.431	4.389	0	40	CIAB	
CCCN(CCC)C(=O)c1ccc2sc(Cl)nc2c1	225977762	MVSCKFGRCUIXBK-UHFFFAOYSA-N	296.823	4.212	0	40	CIAB	
c1ccc(-c2nc3cc(-n4cccc4)ccc3o2)cc1	226246349	AQFUEWYQSCFCLM-UHFFFAOYSA-N	260.296	4.286	0	40	CIAB	
CCC[C@H](C)C(=O)c1ccc(Br)cc1C	233326550	DVOOIOOBNBUJRQ-VIFPVBQESA-N	269.182	4.376	0	40	CIAB	
CC(C)(CCl)C(=O)c1c(Cl)cccc1Cl	389346265	UZJMNKIIRQDORK-UHFFFAOYSA-N	265.567	4.441	0	40	CIAB	
Clc1ccc(Cc2nnc(-c3cccs3)o2)cc1	412905	PPXJCMJREIBPQI-UHFFFAOYSA-N	276.748	4.042	0	40	CIAB	
O=C(Nc1ccc2ncccc2c1)c1ccccc1Cl	888822	QCAHXOWXLBYGAY-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
c1ccc(C2(c3ccccc3)Oc3ccccc3O2)cc1	1593389	LSFCRUQHQDBWIV-UHFFFAOYSA-N	274.319	4.359	0	40	CIAB	
O=C1c2ccccc2CC1(c1ccccc1)c1ccccc1	1697964	JDINTVNXDMWOCB-UHFFFAOYSA-N	284.358	4.412	0	40	CIAB	
C[C@H](O)CN1c2ccccc2Sc2ccc(Cl)cc21	1698064	IICZXNQERLVJSM-JTQLQIEISA-N	291.803	4.324	0	40	CIAB	
CCc1cccc(C)c1NC(=O)/C=C/c1ccccc1OC	1918804	CDCAUUHJLWUBFU-OUKQBFOZSA-N	295.382	4.218	0	40	CIAB	
Cc1ccc(C(=O)c2cccc(CN3CCCC3)c2)c(C)c1	2515067	NWYZMTPXOFKYNV-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
CC(C)(C)c1cc(N)n(-c2c(Cl)cccc2Cl)n1	2527268	XSAHIDXNXGHGIV-UHFFFAOYSA-N	284.190	4.059	0	40	CIAB	
CC(C)c1ccc(OCc2cccc(C(=O)O)c2)cc1	2576716	CJNBIZCLHOSLTO-UHFFFAOYSA-N	270.328	4.087	0	40	CIAB	
O=C(O)CCCCC(=O)c1cccc(Oc2ccccc2)c1	2580002	NUOUSKWUPIYXDF-UHFFFAOYSA-N	298.338	4.307	0	40	CIAB	
CC(=O)N[C@H](C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	3177829	LFJKGKRIMDUSPC-LLVKDONJSA-N	291.435	4.184	0	40	CIAB	
CCC[C@@H](C)NC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3	3406863	WNZIUUPWGDRSJX-QWHCGFSZSA-N	298.430	4.211	0	40	CIAB	
Cc1ccc(-c2cnc(NCc3cccc(C)c3)n2C)cc1	4678435	IZTNCYDQTRIQPW-UHFFFAOYSA-N	291.398	4.316	0	40	CIAB	
O=C(CSCc1ccco1)C12CC3CC(CC(C3)C1)C2	6226143	LOKOBMOTRBQQPG-UHFFFAOYSA-N	290.428	4.298	0	40	CIAB	
Cc1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1	12544063	LLIJQIRQTHLNKW-UHFFFAOYSA-N	298.367	4.273	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(Cl)o1)c1ccc(Cl)cc1	13012905	KLXSHHXVHOKBPD-MRVPVSSYSA-N	284.142	4.077	0	40	CIAB	
CCCc1ccc(NC(=O)c2cccc3cccnc23)cc1	14093681	CEBRTXZUOMJXQZ-UHFFFAOYSA-N	290.366	4.440	0	40	CIAB	
Clc1ccccc1CN1CCCc2ccccc21	14217184	SFOMGGJLJXDRBY-UHFFFAOYSA-N	257.764	4.293	0	40	CIAB	
CCc1ccc(C(=O)c2cc3ccccc3o2)cc1	15215843	ZHCDODFFNOCVPV-UHFFFAOYSA-N	250.297	4.226	0	40	CIAB	
Fc1cccc(CNc2ccc(Br)cc2)c1	19922958	ZEDQZRVIDPAPEC-UHFFFAOYSA-N	280.140	4.200	0	40	CIAB	
CCc1c(C=O)c(C)n(-c2cc(C)cc(C)c2)c1C	22122195	UZAOVOCQESMQEW-UHFFFAOYSA-N	255.361	4.086	0	40	CIAB	
Cc1ccc(C)c(CC(=O)Nc2ccc(Cl)cc2C)c1	22516233	WEJICHBVZPLVRM-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
C[C@@H](NC(=O)C1CCCCC1)c1ccc(C(F)(F)F)cc1	40071847	KYSLWNPNSVPJHM-LLVKDONJSA-N	299.336	4.463	0	40	CIAB	
Cc1ccc(CNc2nc3ccccc3nc2Cl)cc1	40478916	VPWRTLLNEKFYBR-UHFFFAOYSA-N	283.762	4.204	0	40	CIAB	
CCOc1ccccc1NC(=O)c1cc2cccc(C)c2o1	41306766	DSXJNNDOZYURBP-UHFFFAOYSA-N	295.338	4.392	0	40	CIAB	
CCN(CC)C(=O)c1cnc2ccc(Cl)cc2c1Cl	75490549	PLEFCCWBSSTGDS-UHFFFAOYSA-N	297.185	4.024	0	40	CIAB	
CCCCCOc1c(F)cccc1Br	95915419	SMTBEIAXIYGWEK-UHFFFAOYSA-N	261.134	4.157	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)c1ccc(F)c(F)c1F	95916476	YJHIOJYNSJWUPA-UHFFFAOYSA-N	284.664	4.297	0	40	CIAB	
CC(C)CNCc1cccn1-c1cccc(C(F)(F)F)c1	113704060	QCGJGJVVTOODHS-UHFFFAOYSA-N	296.336	4.242	0	40	CIAB	
Cc1cc2c(cc1C)N(C(C)(C)C(=O)O)C(C)(C)C[C@@H]2C	223205245	VVAVYVIMQYMSOL-ZDUSSCGKSA-N	289.419	4.259	0	40	CIAB	
c1ccc2nc(-c3ccc(-n4ccnc4)cc3)ccc2c1	1384423	ZNEWQILZPOPECE-UHFFFAOYSA-N	271.323	4.088	0	40	CIAB	
O=C(CSc1ncc(-c2ccccc2)[nH]1)c1ccccc1	5615112	QAGQYGBUCXZTJF-UHFFFAOYSA-N	294.379	4.052	0	40	CIAB	
CC[C@@H](Nc1cc(C)cc(C)c1)C(=O)Nc1ccccc1	7460328	QODSQTRWLYOGPJ-QGZVFWFLSA-N	282.387	4.133	0	40	CIAB	
Cc1ccccc1C(=O)OCc1cc(-c2cccs2)on1	7550855	BNIBOFFUQQLYJY-UHFFFAOYSA-N	299.351	4.069	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)o1	8724819	UKFUYZGYXPAMTD-UHFFFAOYSA-N	270.115	4.147	0	40	CIAB	
CCc1ccc(N[C@@H](C)c2nnc(-c3ccccc3)o2)cc1	9220360	PIYVCQCOLFDWJZ-ZDUSSCGKSA-N	293.370	4.472	0	40	CIAB	
CC(C)(C)C(=O)Oc1ccc(/C=C/c2ccccn2)cc1	11858793	MAAYNZYNTRLOJY-JXMROGBWSA-N	281.355	4.204	0	40	CIAB	
CSc1ncc(-c2ccccc2)n1-c1ccccc1	18192759	KWOCRWIGSJEYLP-UHFFFAOYSA-N	266.369	4.261	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1N	19483392	HCXZVGVPPSVNQB-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CCC(=O)N1CCC[C@@H]1c1cc(-c2ccccc2)cc(C)n1	19690747	NMIWVVIMUVEPGZ-GOSISDBHSA-N	294.398	4.131	0	40	CIAB	
CSc1ccc([C@H](C)NC(=O)c2ccc(C)cc2)cc1	20025364	YRJYPOANKQXVGB-ZDUSSCGKSA-N	285.412	4.208	0	40	CIAB	
c1ccc([C@@H]2CN(C[C@@H]3CCOC3)CC23CCCCC3)cc1	36719491	ZGWSSYPZWUXYCD-HKUYNNGSSA-N	299.458	4.073	0	40	CIAB	
CC(=O)c1cccc(N[C@@H](C)c2ccc(F)cc2)c1	40004961	VNOLORSYKWJUAY-NSHDSACASA-N	257.308	4.201	0	40	CIAB	
O=C(c1cccc(Cl)c1)c1ccc(Cl)c(F)c1	43210064	WXNJVBQSQNALGT-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
O=C1C[C@H]2CC[C@H]3CC[C@@H]([C@@H]32)[C@@]12C[C@@H]1CC[C@H]3CC[C@H]2[C@H]31	71785707	BJNLNOIXYUIHCI-SKDRIUOOSA-N	284.443	4.454	0	40	CIAB	
CC(C)N1CCC[C@@H]1c1ccc(Oc2ccccc2)nc1	72212138	XICFXDKVDIWEQJ-QGZVFWFLSA-N	282.387	4.419	0	40	CIAB	
CCC(=O)c1ccc(SC2CCCCC2)nc1C	72224876	NKTPSFRBHHDMPB-UHFFFAOYSA-N	263.406	4.408	0	40	CIAB	
Cc1cc(NC(=O)c2ccccc2Cl)ccc1F	84847350	DDFUXWXULWGNSY-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
COc1cccc(F)c1C(=O)c1ccc(C)c(Cl)c1	95916393	KETKJYMWRUALQJ-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
C/C(Nc1ccccc1Oc1ccccc1)=C1/CCOC1=O	100094418	YEZYSZOHEPGWQO-FYWRMAATSA-N	295.338	4.112	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)CCc1ccccc1	235797243	XZJLKHAXUQFFJK-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
CC(C)N1c2cc(F)c(C=O)cc2[C@H](C)CC1(C)C	260714651	DNDVMKKMDCDKHC-LLVKDONJSA-N	263.356	4.139	0	40	CIAB	
CCCCCN1C(=O)S/C(=C\c2ccc(C)s2)C1=O	409219554	RTXGQDWCTTYREA-XFXZXTDPSA-N	295.429	4.283	0	40	CIAB	
CCC[C@@H](C)C(=O)c1ccc(OC)c(C(F)(F)F)c1	575361195	ULBAJTFDVNCQBW-SECBINFHSA-N	274.282	4.333	0	40	CIAB	
FC(F)(F)Oc1ccc(Nc2nc3ccccc3o2)cc1	39060	TUDUALIEOULJQQ-UHFFFAOYSA-N	294.232	4.470	0	40	CIAB	
Cc1ccc(O[C@@H](C)C(=O)Nc2cccc(C)c2C)c(C)c1	364861	AJJTYGZAXVHZQL-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
Cc1ccc(-c2csc(NC(=O)c3ccc(C)o3)n2)cc1	483492	XBCVXADUYJZLKZ-UHFFFAOYSA-N	298.367	4.272	0	40	CIAB	
CCCCc1ccc(N[C@@H]2OC(=O)c3ccccc32)cc1	2207135	KMCPIVVTIWYUDL-QGZVFWFLSA-N	281.355	4.310	0	40	CIAB	
CN(C)CCCc1ccc2oc3ccccc3c2c1	4914053	CWDYFOQNEGELTN-UHFFFAOYSA-N	253.345	4.080	0	40	CIAB	
Cc1nc2ccccc2nc1COc1ccc(Cl)cc1	6418223	XLFMNMUIULMMNH-UHFFFAOYSA-N	284.746	4.171	0	40	CIAB	
Cc1nc(-c2cccc(NC(=O)[C@@H]3CC=CCC3)c2)cs1	8036613	DMGZLHVMNZTRFK-CYBMUJFWSA-N	298.411	4.413	0	40	CIAB	
CCN(Cc1ccncc1)Cc1cccc(Cl)c1Cl	9849485	AMGXKIDHRAKLKF-UHFFFAOYSA-N	295.213	4.411	0	40	CIAB	
CCc1ccc(C(=O)N[C@H](c2ccccc2)C2CC2)cc1	11204830	GRDLKLVOLKGCPZ-GOSISDBHSA-N	279.383	4.130	0	40	CIAB	
NCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	11831725	BBRKOBRIBVXCST-UHFFFAOYSA-N	282.170	4.031	0	40	CIAB	
CCc1ccccc1NCc1cc2cccc(C)c2[nH]c1=O	12492335	CVZSWRGSGXYSQR-UHFFFAOYSA-N	292.382	4.011	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)N(Cc1ccco1)C1CC1	13686326	FREUSXPDCSHDOI-UHFFFAOYSA-N	290.750	4.130	0	40	CIAB	
CCOc1ccc(NC(=O)C(CC)CC)c2cccnc12	15840879	LMZDGEYROJKOJW-UHFFFAOYSA-N	286.375	4.008	0	40	CIAB	
CCOc1ccccc1NC(=O)N1CCCc2ccccc21	15934557	BTESNTZLMUIWKG-UHFFFAOYSA-N	296.370	4.070	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1Cl	16212312	URMVEZYCLZHSGE-MISXGVKJSA-N	294.851	4.123	0	40	CIAB	
CCCCCCNC(=O)OCC1C2CC3CC(C2)CC1C3	16638050	PXXLTQKEYKVNBP-UHFFFAOYSA-N	293.451	4.365	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](C(=O)NCC2(c3ccccc3)CC2)C1(C)C	32898844	WRODKKSXCVUCAA-SJORKVTESA-N	297.442	4.073	0	40	CIAB	
CCCCc1ccc(C(=O)c2ccc(F)cc2)cc1	37355180	UKSHJVQIKHIXRX-UHFFFAOYSA-N	256.320	4.399	0	40	CIAB	
CC(C)CC(=O)N[C@H](C)c1ccc(Cl)cc1Cl	40159719	IBOCDBNYNLDWFK-SECBINFHSA-N	274.191	4.217	0	40	CIAB	
CC(=O)c1cccc(NC(=O)Nc2ccc(C)c(C)c2)c1	41703257	JSIJRFOVHHFERZ-UHFFFAOYSA-N	282.343	4.150	0	40	CIAB	
Clc1nc(Cc2c(Cl)cccc2Cl)ns1	47218944	LHXZKLBDWNFUKB-UHFFFAOYSA-N	279.579	4.089	0	40	CIAB	
CS[C@@H](C)C(=O)N[C@H](CC(C)(C)C)c1ccc(F)cc1	48286998	IZCOLRDCNANJQT-SMDDNHRTSA-N	297.439	4.171	0	40	CIAB	
c1ccc2oc([C@H]3CCN(CC4CCCCC4)C3)nc2c1	49168862	YIKAKEBFYAEXOF-HNNXBMFYSA-N	284.403	4.197	0	40	CIAB	biogenic,in-vitro
Cc1nc(Br)sc1-c1ccc(F)cc1	57567115	IOIDAMURZCHUTL-UHFFFAOYSA-N	272.142	4.020	0	40	CIAB	
CCCCc1nn(-c2ccc(Cl)cc2)c(Cl)c1C=O	71976533	MHYZREHBKNOYJH-UHFFFAOYSA-N	297.185	4.334	0	40	CIAB	
CCCCNc1ncccc1[C@@H]1CCCCN1CC(C)C	72213620	GESOFUSYRGWWGH-KRWDZBQOSA-N	289.467	4.477	0	40	CIAB	
CC(C)CN1CCCC[C@H]1c1cnc2ccccc2c1	72219588	RKEHZDTZGWZMLB-SFHVURJKSA-N	268.404	4.418	0	40	CIAB	
C[C@@H](Oc1ccccc1F)c1nnc(-c2ccccc2)o1	72273501	PADFXLUVELTKBN-LLVKDONJSA-N	284.290	4.016	0	40	CIAB	
Cc1cc(C(=O)NC(C)(C)CC(C)(C)C)c(C)n1C1CC1	84079489	BURJYPFDUJWBQS-UHFFFAOYSA-N	290.451	4.384	0	40	CIAB	
Cc1cc(C(=O)c2c(F)cccc2Cl)ccc1F	89064293	NIRLTJNSSCRAIN-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CC1(C)C(C(=O)Nc2cccc(C(F)(F)F)c2)C1(C)C	96315999	URNQAYYHQAMURV-UHFFFAOYSA-N	285.309	4.326	0	40	CIAB	
ClC1(Cl)[C@H]2CC[C@@H]3[C@H](CC[C@H]21)C3(Cl)Cl	136647269	NKVPORTUSHMWBV-SOSBWXJGSA-N	274.018	4.400	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)Cc2cccc(Cl)c2)cc1	225794243	DYXLHEOCPSISOR-CYBMUJFWSA-N	287.790	4.068	0	40	CIAB	
Cc1ccc2ccccc2c1C(=O)C(F)(F)Cl	575242706	FTQAAWWVSLVEMV-UHFFFAOYSA-N	254.663	4.163	0	40	CIAB	
FC(F)c1scc(Br)c1Br	575629427	WTDLJNNFNGBEKH-UHFFFAOYSA-N	291.942	4.211	0	40	CIAB	
CC1(C)COC(C)(c2ccc3ccccc3c2)OC1	1685830	RAPYJLGJRRFMKL-UHFFFAOYSA-N	256.345	4.086	0	40	CIAB	
Clc1ccc(-c2nnc3c4ccccc4ccn23)cc1	1701621	RTKGCCKBEUMWKR-UHFFFAOYSA-N	279.730	4.203	0	40	CIAB	
Cc1cccc(OCCCCCc2c(C)n[nH]c2C)c1C	2502343	QNJFRRADASMOIN-UHFFFAOYSA-N	286.419	4.435	0	40	CIAB	
CC1(C)COC(CCCC(=O)c2cccc(Cl)c2)OC1	2518048	UTIJNFOMFNJRMQ-UHFFFAOYSA-N	296.794	4.092	0	40	CIAB	
Cc1ccc(NC(=O)CSc2ccccc2)c(Cl)c1	3604050	BWMPJODLIVYXTK-UHFFFAOYSA-N	291.803	4.379	0	40	CIAB	
CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O	4472123	IWGLGOAMTCMPJK-YXYQAXARSA-N	295.791	4.175	0	40	CIAB	
CC(C)(C)N=S=Nc1c(F)c(F)c(F)c(F)c1F	5496557	IXVCQINKZOVXBV-UHFFFAOYSA-N	284.253	4.262	0	40	CIAB	
CC[C@H](C)N(C(=O)/C=C/c1ccc(C)o1)[C@@H](C)CC	6120044	QFKKRZWFVKMYBF-QFEHZMRISA-N	263.381	4.027	0	40	CIAB	
Cc1ccc(CSc2nc(-c3cccs3)n[nH]2)cc1	6709887	KSYHKHOMTHIFQO-UHFFFAOYSA-N	287.413	4.134	0	40	CIAB	
Cc1ccc(NC(=S)NCc2ccccc2Cl)cc1	7528521	HETXWAHQSGUOBG-UHFFFAOYSA-N	290.819	4.135	0	40	CIAB	
C[C@@H](Nc1ncnc2sccc12)c1ccc(F)cc1F	7781728	ILOPWXJBOVKCEB-MRVPVSSYSA-N	291.326	4.143	0	40	CIAB	
O=C1CCCC[C@@H]1Sc1nc(C2CC2)nc2ccccc12	10838509	LEGKNFXYHFWYLU-HNNXBMFYSA-N	298.411	4.111	0	40	CIAB	
C[C@@H](NC(=O)Nc1cccc2ccccc12)c1ccccn1	11005938	YZTOVCBRABQCFG-CYBMUJFWSA-N	291.354	4.118	0	40	CIAB	
O=C(O)[C@@H](Sc1ccc(Cl)cc1)c1ccccc1	11861874	CGYZUFIIPAKAMI-ZDUSSCGKSA-N	278.760	4.258	0	40	CIAB	
CCCCCNC(=O)N[C@H](C)c1cccc2ccccc12	12869060	NFYMOJKUOSWUJU-CQSZACIVSA-N	284.403	4.390	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2cc(C)sc2C)c1	14245459	HFIZFDHMLAYJTE-UHFFFAOYSA-N	259.374	4.234	0	40	CIAB	
CCOc1ccccc1NCc1cccc2[nH]ccc12	15423614	WBMMZUJYEGHSSS-UHFFFAOYSA-N	266.344	4.179	0	40	CIAB	
CC[C@H](NC(=O)c1ccccc1SC)c1ccccc1	22513864	NVFOYGCZTMWBSZ-HNNXBMFYSA-N	285.412	4.290	0	40	CIAB	
COc1ccc2cc(CN[C@@H](C)c3ccccn3)ccc2c1	25359076	WAGVZZVISWVWIM-AWEZNQCLSA-N	292.382	4.094	0	40	CIAB	
Cc1ccc(/C=C/C(=O)N(C)Cc2ccc(Cl)cc2)cc1	30753568	BECYGRJQKKQRPY-FMIVXFBMSA-N	299.801	4.320	0	40	CIAB	
Cc1cccc(C)c1NC(=O)NCCC1=CCCCC1	33611956	UWSAVXHZFKYXPS-UHFFFAOYSA-N	272.392	4.315	0	40	CIAB	
O=C(O)[C@H](Sc1ccc(F)c(Cl)c1)c1ccccc1	37375402	VVDGDPJBOSNPSR-CYBMUJFWSA-N	296.750	4.397	0	40	CIAB	in-vitro
Cc1cc(C)c2c(N)c(-c3ccccc3)sc2n1	40217223	AIZVBQQMEMAJAI-UHFFFAOYSA-N	254.358	4.162	0	40	CIAB	
O=C(NC1(c2ccc(F)cc2)CCCC1)c1cccs1	49141036	JNAAZAWVBGGKOG-UHFFFAOYSA-N	289.375	4.087	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)CCSc1ccccc1	59244628	OJIVFZCQXDMFKO-UHFFFAOYSA-N	293.476	4.500	0	40	CIAB	
Cc1cccc2[nH]cc(-c3csc(-c4cnccn4)n3)c12	63629740	LMPOFMUWMJVALR-UHFFFAOYSA-N	292.367	4.057	0	40	CIAB	
Cc1cc(C)c2c(Nc3cccc(N)c3)ccnc2c1	64875379	HACFWZQFWKMBAU-UHFFFAOYSA-N	263.344	4.177	0	40	CIAB	
Cc1ccc(OCc2c(F)cccc2Cl)c(C=O)c1	71408575	QFYCCMVWJUKWKS-UHFFFAOYSA-N	278.710	4.179	0	40	CIAB	
Cc1cc(=S)[nH]c2c(C)cc(Br)cc12	95095264	ODQVUQHKLWMTPP-UHFFFAOYSA-N	268.179	4.277	0	40	CIAB	
CCc1ccc2nc(NC(=O)[C@@H]3C[C@H]4C=C[C@H]3C4)sc2c1	102077276	MANQBDKAYVJVBR-RWMBFGLXSA-N	298.411	4.009	0	40	CIAB	
CCOC(=O)/C(=C(C)\C=C\c1ccccc1)C(C)C	107053894	OPHSXYIJMXZKOW-SCKUGUCZSA-N	258.361	4.235	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(C)c(C)c2)c(C)c1	224927354	CKHXJIJFQFWKCC-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
CC(C)CN[C@H](C)c1cccc(OC2CCCC2)c1	225164248	ZGYDDAXTPYHCKE-CQSZACIVSA-N	261.409	4.315	0	40	CIAB	
CC[C@H](C)N[C@@H](C)c1cccc(OC2CCCC2)c1	225165569	LJFVIBXMVNDQFF-KBPBESRZSA-N	261.409	4.457	0	40	CIAB	
Cc1cc(C(=O)CC(C)(C)C)ccc1Br	308793588	FUIHLNYHJFMMTE-UHFFFAOYSA-N	269.182	4.376	0	40	CIAB	
CC(C)(C)c1csc(Nc2ccc(F)cc2)n1	409043712	ABLKOCDGQXXNLY-UHFFFAOYSA-N	250.342	4.323	0	40	CIAB	
CCC(C)(C)NC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3	3357182	BIXSXPOORVBWIT-GFCCVEGCSA-N	298.430	4.211	0	40	CIAB	
C[C@H](NCc1ccccc1)C12CC3CC(CC(C3)C1)C2	3897588	PTVBPNGTMMKRJB-DHBQWTBNSA-N	269.432	4.381	0	40	CIAB	
CC[C@@H](C)c1ccc(O)c(NC(=O)Cc2ccccc2)c1	5655474	LJKONNAUHGTVMD-CYBMUJFWSA-N	283.371	4.087	0	40	CIAB	
CC(C)(C)C(=O)Nc1ccc(Nc2ccccc2)cc1	5726571	BDPNSLNTUKNEJA-UHFFFAOYSA-N	268.360	4.415	0	40	CIAB	
Cc1ccc2occ(CC(=O)Nc3ccc(F)cc3)c2c1	9430793	KRKRAXANALDLHG-UHFFFAOYSA-N	283.302	4.062	0	40	CIAB	
C[C@H](NC(=O)c1cccc2ccccc12)c1ccccc1F	12799770	RSKQQBJVHQNNTR-ZDUSSCGKSA-N	293.341	4.470	0	40	CIAB	
Cc1ccc(NC(=O)NCCC2=CCCCC2)cc1F	13320151	KDXJRDZNVFTAMF-UHFFFAOYSA-N	276.355	4.146	0	40	CIAB	
Cc1cccc(C)c1NC(=S)N[C@H](C)c1ccccc1	13788846	NPKBUJXYCAWHML-CQSZACIVSA-N	284.428	4.351	0	40	CIAB	
Cc1ccc2[nH]c(-c3cc(N)c(Cl)cc3Cl)nc2c1	20156957	NODZZYONXMKUMH-UHFFFAOYSA-N	292.169	4.427	0	40	CIAB	
Cc1ccc(C)c(C(=O)c2cc3ccccc3o2)c1	20362293	WIYXCMXVBNFTKF-UHFFFAOYSA-N	250.297	4.281	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(F)cc2)cc1	20460834	WWRPEHPZPLQXJY-WEKMIXOTSA-N	283.346	4.025	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@H](CC)Oc1ccc2ccccc2c1	22523900	SGKMIJWHUFFHLL-KSSFIOAISA-N	299.414	4.302	0	40	CIAB	
CSc1ccc([C@@H](C)NC(=O)CSC(C)(C)C)cc1	27160525	YBIVZUPKYKNCDX-LLVKDONJSA-N	297.489	4.117	0	40	CIAB	
CSc1ccccc1NC(=O)/C=C/c1ccc(C)cc1	36739906	KGASGFUXVDNAQF-VAWYXSNFSA-N	283.396	4.369	0	40	CIAB	
Clc1cc(Cl)c2ccccc2c1OC[C@H]1CCNC1	42770324	GIBOYFXTUAYLFN-JTQLQIEISA-N	296.197	4.135	0	40	CIAB	
CC1(C)C=CN(c2cc(Cl)ccc2Cl)C(S)=N1	54957145	BLNJVZQYOINGAL-UHFFFAOYSA-N	287.215	4.392	0	40	CIAB	
O=C(/C=C/c1ccco1)NC1(c2ccc(F)cc2)CCCC1	58378767	AEAGZQRGTYNNRU-MDZDMXLPSA-N	299.345	4.018	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc(C(C)C)cc2)c(N)c1	70462810	UDDUSFRLYOGJTP-UHFFFAOYSA-N	282.387	4.261	0	40	CIAB	
CCCN(CCC)c1cc(C)c(C(=O)c2ccccc2)cn1	72223286	XDGKWFQUHUCYAC-UHFFFAOYSA-N	296.414	4.247	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)Cc2cccc(Cl)c2)cc1	225794263	DYXLHEOCPSISOR-ZDUSSCGKSA-N	287.790	4.068	0	40	CIAB	
CCNc1ccc2nc(-c3ccccc3F)oc2c1	226284246	ZYRWQPJQGIRCFP-UHFFFAOYSA-N	256.280	4.066	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2ccc(C)cc2C)c1	514663	JWKBMIALMKPDOO-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
CC(=O)Nc1ccc2oc(-c3ccc(C)c(C)c3)nc2c1	570235	MOFKEHJJZYUTGM-UHFFFAOYSA-N	280.327	4.070	0	40	CIAB	
CC(C)[C@@H]1O[C@H](c2ccc(Cl)cc2)OCC1(C)C	1631372	AQKHFXIJJKEBTE-UONOGXRCSA-N	268.784	4.436	0	40	CIAB	
Cc1ccc(C(=O)CCc2cccc(Cl)c2)cc1	2517215	NXWFFKCGZCHISL-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
Cc1ccc(NC(=O)C2[C@H]3CCCCCC[C@H]23)cc1C	3112067	SIJLQUGRIRZEEC-HOTGVXAUSA-N	271.404	4.458	0	40	CIAB	
COc1ccccc1[C@H]1OC[C@H]2[C@@H](C)C=C(C)[C@@H]1[C@@H]2C	5529045	XMUHTPXBJSSVBI-GDFRBDELSA-N	272.388	4.231	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1C	6784376	NKTKYPFFGLWMHE-IVMMDQJWSA-N	290.476	4.415	0	40	CIAB	
CCOc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1	9816376	OVSCTUWUAUHYLX-UHFFFAOYSA-N	290.750	4.383	0	40	CIAB	
CCCNC(=S)Nc1ccc(Oc2ccccc2)cc1	13470595	IXECRDIBAPHOPB-UHFFFAOYSA-N	286.400	4.175	0	40	CIAB	
CC(C)CNCc1ccc(-c2ccccc2Cl)o1	20876030	QAMLVZXTWRAGRX-UHFFFAOYSA-N	263.768	4.346	0	40	CIAB	
C[C@H](NC(=O)C[C@@H]1C=CCC1)c1ccc2c(c1)CCCC2	23954824	ITXQDHGYXKPSOG-LSDHHAIUSA-N	283.415	4.099	0	40	CIAB	
Fc1ccccc1CNc1ccc(Cl)cc1F	35039835	ISZDOQAHJUMRGR-UHFFFAOYSA-N	253.679	4.230	0	40	CIAB	
O=Cc1cc(F)ccc1Oc1cccc(Cl)c1	37234608	WUZWVFVZWRGZDT-UHFFFAOYSA-N	250.656	4.084	0	40	CIAB	
Cc1cc(N)c2oc(-c3ccc(C)c(C)c3)nc2c1	41569074	BSIVXQNJDSAZRY-UHFFFAOYSA-N	252.317	4.002	0	40	CIAB	
Fc1ccccc1-c1cnc(S)c(C(F)(F)F)c1	47206338	MZSZAADQZGDESY-UHFFFAOYSA-N	273.254	4.195	0	40	CIAB	
CC(C)c1noc([C@H](C)N[C@@H](C)c2ccccc2Cl)n1	69414807	CGKNTMPIIYDHNB-QWRGUYRKSA-N	293.798	4.258	0	40	CIAB	
CCN1CCC[C@H]1c1cccnc1N(C)c1ccccc1	72214250	OMHYRQDHBZYPQT-KRWDZBQOSA-N	281.403	4.006	0	40	CIAB	
O=C(c1cc(-c2cccs2)cs1)N1CCCCC1	72243225	VGTRBVVDGSZYTH-UHFFFAOYSA-N	277.414	4.103	0	40	CIAB	
CS[C@]1(C)C[C@H]2[C@H](C[C@H]1N1CCCCC1)C2(C)C	102960749	ATUFQGIVQRQCFZ-TTZDDIAXSA-N	267.482	4.029	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2ccc(C)cc2C)c(C)c1	225309416	JJMZNWYCBAEALR-MRXNPFEDSA-N	281.399	4.411	0	40	CIAB	
CC(C)(C)c1ccc2c(c1)S[C@H](C(F)(F)F)CO2	497278	BCCUPFGKVCBITR-NSHDSACASA-N	276.323	4.400	0	40	CIAB	
CC(=O)Nc1nc2c(s1)CCCCCCCCCC2	521120	LUEUUBBSRSGQPF-UHFFFAOYSA-N	280.437	4.321	0	40	CIAB	
Cc1ccc(N2C(=O)S/C(=C\c3ccccc3)C2=O)cc1	1235760	MUDJZEWDQBUGKP-PTNGSMBKSA-N	295.363	4.236	0	40	CIAB	
CCCCNC(=O)Nc1ccc(OCc2ccccc2)cc1	1592612	ICLDVFZTICVXNN-UHFFFAOYSA-N	298.386	4.187	0	40	CIAB	
Cc1cc(O)c(C(C)C)cc1NC(=O)Nc1ccccc1	1665041	CWGSHXDTJQDWKV-UHFFFAOYSA-N	284.359	4.468	0	40	CIAB	
COc1ccc(C(=O)CCc2ccc(SC)cc2)cc1	2516647	GQKJUSTUEVBXTA-UHFFFAOYSA-N	286.396	4.233	0	40	CIAB	
CCCCN(C)C(=O)c1ccc(-c2ccccc2)cc1	2765372	QUTRYFVPMFTRKB-UHFFFAOYSA-N	267.372	4.226	0	40	CIAB	
CC(C)[C@@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccccc1	3847898	DIJQEEWCPMNTAW-DLBZAZTESA-N	265.356	4.047	0	40	CIAB	biogenic
Cc1cccc(-c2onc3ccc(C4(C)OCCO4)cc23)c1	4072807	HPRRKNLGIZNGMC-UHFFFAOYSA-N	295.338	4.023	0	40	CIAB	
CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1	4294152	KQPAKXJSVYVKQN-CSKARUKUSA-N	276.719	4.176	0	40	CIAB	
O=C(c1ccccc1)[C@@H]1[C@@H](c2ccccc2)[C@@H]2C=C[C@H]1C2	4543094	YNDUNQKBWXIVNT-XWSJACJDSA-N	274.363	4.475	0	40	CIAB	
CCn1c(/C=C/c2ccccc2OC)nc2ccccc21	5235197	BGKINZKRPVXMSM-OUKQBFOZSA-N	278.355	4.235	0	40	CIAB	
CCCOc1cc2c(cc1[C@H](C)c1ccccc1)OCO2	5785292	NVLSEHCUPQWUEQ-CYBMUJFWSA-N	284.355	4.356	0	40	CIAB	
CCCCN[C@@H](C(=O)c1ccc(OC)cc1)c1ccccc1	5973619	IRLMHUSBSCPMLT-GOSISDBHSA-N	297.398	4.009	0	40	CIAB	
Cc1ccc(C)c(C(=O)N[C@H]2CCCc3ccccc32)c1	6232032	XRCOIQRQLHTEEV-SFHVURJKSA-N	279.383	4.111	0	40	CIAB	
Cc1ccc([S@@](=O)OC23CC4CC(CC(C4)C2)C3)cc1	6487896	OATDECSRIAPRKG-BVGNHZQFSA-N	290.428	4.003	0	40	CIAB	
C[C@@H]1CCC[C@H](NC(=O)c2ccc3ccccc3c2)[C@@H]1C	6530096	BKERWSVYVPWUJV-LBTNJELSSA-N	281.399	4.394	0	40	CIAB	
O=C(O)c1cn(Cc2cccc(Cl)c2)c2ccccc12	7365768	HEYKMTOHVHEXLR-UHFFFAOYSA-N	285.730	4.041	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=O)c1cccc2cccnc12	12910361	ZLVFJBSOKWOXLJ-AWEZNQCLSA-N	290.366	4.034	0	40	CIAB	
CCOc1ccc(C(=O)Nc2cccc(Cl)c2)cc1C	13582287	ARVCGIOMNJWENB-UHFFFAOYSA-N	289.762	4.299	0	40	CIAB	
CN(Cc1ccccc1Cl)C(=O)c1cc2ccccc2[nH]1	23786627	CCCKKKUSZLBPKD-UHFFFAOYSA-N	298.773	4.094	0	40	CIAB	
CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccccc1	28521484	DJIMRCGWGPBZPM-KRWDZBQOSA-N	298.773	4.038	0	40	CIAB	
Cc1cc2cc(NC(=O)c3ccccc3C)ccc2[nH]1	32818535	NMCGULVDVFMZGY-UHFFFAOYSA-N	264.328	4.037	0	40	CIAB	
Cn1ccnc1SC(c1ccccc1)c1ccccc1	40013436	NASZLVUYGVVFDP-UHFFFAOYSA-N	280.396	4.302	0	40	CIAB	
CC1(C)[C@@H]2CC[C@@]1(C)c1[nH]nc(-c3ccccc3)c12	40174051	DDZXRIWFNGLHBP-PXAZEXFGSA-N	252.361	4.252	0	40	CIAB	
CN(Cc1cccc(Cl)c1Cl)C(=O)[C@H]1CC=CCC1	48236154	JMRAWXVHUCYCFJ-NSHDSACASA-N	298.213	4.308	0	40	CIAB	
CC(C)N(C)Cc1ccc(CNC2CCCCCC2)cc1	62255326	LQVJWBOVUWXOKZ-UHFFFAOYSA-N	288.479	4.339	0	40	CIAB	
O=[S@](CCCc1ccccc1)Cc1cccc(Cl)c1	69812790	AGLZHQAHOIGVSF-IBGZPJMESA-N	292.831	4.222	0	40	CIAB	
CC(C)Sc1ccc([C@@H]2CCCN2C(C)C)cn1	72217481	ZGLUMENKHRFVLP-AWEZNQCLSA-N	264.438	4.127	0	40	CIAB	
Cc1cccc(OC(=O)/C=C/c2ccc3ccccc3n2)c1	72257263	FVZCUUNWHZZFCD-VAWYXSNFSA-N	289.334	4.162	0	40	CIAB	
OCC[C@@H](Nc1nc2ccccc2s1)C1CCCCC1	78798593	PLPLSQZITCLYRC-CYBMUJFWSA-N	290.432	4.040	0	40	CIAB	
C[C@H](NCc1cc2ccccc2[nH]1)c1cccs1	95421297	DNOXPLLOYKQMNC-NSHDSACASA-N	256.374	4.080	0	40	CIAB	
c1nc(N2CCCC[C@@H]3CCCC[C@@H]32)c2ccsc2n1	95457989	LLQLFYBEHSXELS-JSGCOSHPSA-N	287.432	4.240	0	40	CIAB	
C[C@@H]1[C@@H](NC(=O)CCCc2cccs2)CCC[C@H]1C	105926225	IYEFZBOCSMBWPC-IPYPFGDCSA-N	279.449	4.012	0	40	CIAB	
O=C(O)c1sc2cccc(OC(F)(F)F)c2c1Cl	228938740	XATQUIRKAMEMOI-UHFFFAOYSA-N	296.653	4.152	0	40	CIAB	
O=C(c1cc(F)cc(Cl)c1)C(Cl)(Cl)Cl	307038153	HLWKJTPYSKTFAZ-UHFFFAOYSA-N	275.921	4.032	0	40	CIAB	
CC(=O)Oc1cccc(C(=O)C[C@@H](C)CC(C)(C)C)c1	575362153	IWGHVIWRPOULNJ-GFCCVEGCSA-N	276.376	4.257	0	40	CIAB	
COC(=O)c1cscc1Sc1ccc(Cl)cc1	148918	NJFQCQSYIJGCNG-UHFFFAOYSA-N	284.789	4.339	0	40	CIAB	
Cc1ccc(-c2nnc(-c3cccc(F)c3)o2)c(C)c1	385519	HQABELMTVXXPNE-UHFFFAOYSA-N	268.291	4.160	0	40	CIAB	
CC[C@@H]1C[C@H](CC(=O)NCc2ccc(Cl)cc2)C1(C)C	3172155	KAVUZQCUMZWPBH-ZIAGYGMSSA-N	293.838	4.419	0	40	CIAB	
Cc1ccc(CNC(=S)Nc2ccccc2Cl)cc1	3328506	OUWYGWZAJDPFLL-UHFFFAOYSA-N	290.819	4.135	0	40	CIAB	
O=C1CCCCCCCCCCCCCC[C@@H]1O	4582864	RJCRQMHUBGEVTJ-HNNXBMFYSA-N	254.414	4.391	0	40	CIAB	
c1ccc(OCc2nc3cc4ccccc4cc3[nH]2)cc1	4907092	QNNMAJVEWBHAAS-UHFFFAOYSA-N	274.323	4.295	0	40	CIAB	
C[C@@H]1CC2=C(C[C@]1(C)[C@]1(C)NCCO1)C(C)(C)CCC2	5515781	FQJQKNKQNJSHCA-JEBQAFNWSA-N	277.452	4.265	0	40	CIAB	biogenic
Fc1ccc(CNc2ncnc3c2oc2ccccc23)cc1	6941823	ZLERSHDDDWKOAE-UHFFFAOYSA-N	293.301	4.127	0	40	CIAB	
CCCCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1	7688716	RNKBPPAHYVZXHY-UHFFFAOYSA-N	296.342	4.217	0	40	CIAB	
CC(C)Sc1ncc(-c2ccc(Br)cc2)[nH]1	8719033	XUZSKCTXNKJGQK-UHFFFAOYSA-N	297.221	4.340	0	40	CIAB	
CSc1ccccc1NC(=O)Cc1ccc(Cl)s1	10061409	MGVRSKYPMYWZJN-UHFFFAOYSA-N	297.832	4.305	0	40	CIAB	
CC(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1	12763745	RFXYUKBBODXVEE-UHFFFAOYSA-N	284.340	4.047	0	40	CIAB	
C[C@@H](NC(=O)[C@@H]1CCCc2ccccc21)c1cccs1	12825016	SRTYIPIFHCVWBT-IUODEOHRSA-N	285.412	4.045	0	40	CIAB	
CSc1cccc(NC(=O)CCCc2cccs2)c1	14428228	RXSLIPLLAIXTBM-UHFFFAOYSA-N	291.441	4.431	0	40	CIAB	
CC[C@H](C)Nc1c(C)c(C)nc2c(-c3ccccc3)cnn12	27586179	NPDBVEZCPUWLAV-LBPRGKRZSA-N	294.402	4.224	0	40	CIAB	
S=c1nc(-c2ccc3c4c(cccc24)CC3)cc[nH]1	31808357	TVDAGQDPALRMAC-UHFFFAOYSA-N	264.353	4.058	0	40	CIAB	
CCCCCN[C@H](C)c1ccc(Br)s1	38001628	RKYAEMDOWBXEQZ-SECBINFHSA-N	276.243	4.351	0	40	CIAB	
CCCCCc1ccc(C(=O)c2cnccc2C)cc1	45029017	JLYRBPJHZDZUKI-UHFFFAOYSA-N	267.372	4.354	0	40	CIAB	
CCc1ccccc1NC(=O)Nc1cc(C)ccc1OC	51354481	RATZBQKDNQGRFZ-UHFFFAOYSA-N	284.359	4.210	0	40	CIAB	
Cc1cc(C)cc(NC(=O)CCNc2ccccc2C)c1	58391380	MKLTXMZWVOISMC-UHFFFAOYSA-N	282.387	4.053	0	40	CIAB	
CCN1CC=C(c2nc3ccc(Cl)cc3s2)CC1	73638871	JMBXYGOKOJXGLK-UHFFFAOYSA-N	278.808	4.059	0	40	CIAB	
Fc1cc(S)ccc1COCC1CCCCC1	95738848	TXUDZIBFKXVUQM-UHFFFAOYSA-N	254.370	4.211	0	40	CIAB	
c1cnn(-c2ccc(CN3CCC[C@@H]4CCCC[C@H]43)cc2)c1	105876479	LSWMOTYWUFMXAB-PKOBYXMFSA-N	295.430	4.027	0	40	CIAB	
COc1ccc([C@@H](O)c2c(C)ccc3ccccc23)cc1	160998163	KMUXKTLXWAWDEM-LJQANCHMSA-N	278.351	4.239	0	40	CIAB	
CC[C@H](N[C@H](CSC)c1ccccc1)c1ccncc1	163785591	PBKYDXLYCDLPBX-DLBZAZTESA-N	286.444	4.227	0	40	CIAB	
CC[C@H](C(=O)c1cc(F)c(F)cc1OC)c1ccccc1	575358051	GHIKHXOVPPCLFY-LBPRGKRZSA-N	290.309	4.350	0	40	CIAB	
CC(C)(C)Oc1ccnc2ccc(Br)cc12	685937699	PFKVZBDLWONLBV-UHFFFAOYSA-N	280.165	4.175	0	40	CIAB	
CCOc1ccc(-c2c(C)c3cc(F)ccc3oc2=O)cc1	57829	UABWOOMAZRKCLR-UHFFFAOYSA-N	298.313	4.306	0	40	CIAB	biogenic,in-vitro
O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccco1	259753	RSPQLIKJLRHLOT-UHFFFAOYSA-N	275.307	4.103	0	40	CIAB	
CCOC(=O)[C@H]1Sc2ccccc2Oc2ccccc21	346480	NYIXWMQUPZTHQM-HNNXBMFYSA-N	286.352	4.189	0	40	CIAB	
COc1ccccc1/C=C/C(=O)Nc1c(C)cc(C)cc1C	580848	MDQNUHZCZVBFDG-MDZDMXLPSA-N	295.382	4.272	0	40	CIAB	
Clc1ccc(Oc2cnns2)c2ccccc12	1388232	MXBFWTAMROYSLZ-UHFFFAOYSA-N	262.721	4.137	0	40	CIAB	
CCCNC(=O)Oc1ccc(C2CCCCC2)cc1	1732631	SNIVTFLFBVMBMS-UHFFFAOYSA-N	261.365	4.233	0	40	CIAB	
Cc1ccc(NC(=O)CSCc2ccccc2F)cc1	1892687	TWTFYVKFEAWYHV-UHFFFAOYSA-N	289.375	4.006	0	40	CIAB	
CN(C)CC(C)(C)[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@H]21	2139413	HCPHZQAJVVJZLU-BSDSXHPESA-N	291.479	4.258	0	40	CIAB	biogenic
Fc1ccc(OCCSc2nc3ccccc3o2)cc1	4173564	PNXKVUTVOLRQDT-UHFFFAOYSA-N	289.331	4.138	0	40	CIAB	
COc1ccc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1	4311800	DCMRZMICRZUZGY-UYIIGHAYSA-N	299.458	4.390	0	40	CIAB	
Cc1cc(O)cc2c1[C@@H]1CC[C@@]3(C)C(=O)CC[C@@H]3[C@@H]1C=C2	4369974	KRCRSBUGDLOMGX-YKTARERQSA-N	282.383	4.206	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)N1CCCC[C@H]1C	4771190	UZUBJXDVDYIKMC-LLVKDONJSA-N	266.772	4.055	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)CCc1ccc(F)cc1	7129456	LSLJEYHULPQTAQ-UHFFFAOYSA-N	291.753	4.359	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cc(Cl)ccc2C)cc1C	7406718	LHNVECHHLZRMFS-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
c1ccc(-c2n[nH]c(SCC3CCCCC3)n2)cc1	7472435	AQRPPFYSVYERCA-UHFFFAOYSA-N	273.405	4.144	0	40	CIAB	
CCCCc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1	7951666	KGVVEGGMQADFOC-UHFFFAOYSA-N	295.382	4.484	0	40	CIAB	
CCc1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1	17515698	YUXDWKXHGOMNJB-UHFFFAOYSA-N	292.354	4.336	0	40	CIAB	
CC[C@H](C)Oc1ccc(C(=O)Nc2ccc(N)cc2C)cc1	19736776	KZGFDXVZVCFSJV-ZDUSSCGKSA-N	298.386	4.007	0	40	CIAB	
Cc1ccc2nc(C(=O)O)cc(Nc3cccc(F)c3)c2c1	21657782	ATQAEDQJXAMVIX-UHFFFAOYSA-N	296.301	4.124	0	40	CIAB	
Cc1c(C(=O)N[C@H](C)c2ccccn2)sc2ccccc12	25405162	OFWHVKUDKPQPSA-GFCCVEGCSA-N	296.395	4.096	0	40	CIAB	
CC(C)c1ccc(Nc2cc3ccccc3c(=O)[nH]2)cc1	26511137	AULRXCXLVVYJMA-UHFFFAOYSA-N	278.355	4.395	0	40	CIAB	
Cc1cccc(NC(=O)C2CCC(C(C)(C)C)CC2)n1	32721912	SAWLJZPUEKTONX-UHFFFAOYSA-N	274.408	4.181	0	40	CIAB	
COc1ccc(C(=O)c2ccc(C(C)C)cc2)c(OC)c1	36819414	LJTVZKBDUNQSOZ-UHFFFAOYSA-N	284.355	4.058	0	40	CIAB	
Fc1cc(Br)ccc1-c1nc2ccccc2[nH]1	37387633	QUCCGSGXTTYMIL-UHFFFAOYSA-N	291.123	4.132	0	40	CIAB	
Cc1ccc(C)c(NC(=O)N2CC[C@H]3CCCC[C@H]3C2)c1	40095031	AFGZOOJLPCKNPW-CVEARBPZSA-N	286.419	4.347	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)Nc1ccccc1C(C)(C)C	40098115	JFQCMANAWNOCGB-GFCCVEGCSA-N	262.397	4.150	0	40	CIAB	
CCc1cc2c(N(Cc3ccco3)C3CC3)ncnc2s1	70040798	KNQRFSMYLPYXQT-UHFFFAOYSA-N	299.399	4.016	0	40	CIAB	
Brc1cnc2oc(-c3ccccc3)cc2c1	72284038	GDEUCQHGCNNNOT-UHFFFAOYSA-N	274.117	4.257	0	40	CIAB	
CN1CCC[C@@H](c2cccc(-c3cccc(Cl)c3)n2)C1	72348562	ZEOQZMRBSALOFV-CQSZACIVSA-N	286.806	4.211	0	40	CIAB	
Cc1ccc(C)c(C(=O)N(CCc2cccs2)C2CC2)c1	75154783	YEYGUVHIULTZSZ-UHFFFAOYSA-N	299.439	4.212	0	40	CIAB	
CCc1nc(C)c([C@@H](C)N(C)C(=O)CC2CCCC2)s1	78870146	CVHZVBBBGFKSBX-GFCCVEGCSA-N	294.464	4.114	0	40	CIAB	
CCCCCOc1cc(F)cc(C(=O)C(F)(F)F)c1	95732806	JJHHABZOTYISGZ-UHFFFAOYSA-N	278.245	4.140	0	40	CIAB	
CC1=C/C(=C2\Nc3cc(F)ccc3N2C(C)C)C=CC1=N	102527294	WQYDNKOZJDKLIH-AAFSMTHXSA-N	283.350	4.213	0	40	CIAB	
CC(C)Oc1ccc([C@@H]2CC(=O)c3ccccc3N2)cc1	169970551	SHKBYMKZAXXDCA-KRWDZBQOSA-N	281.355	4.213	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1ccc(OC)c(Cl)c1	225116863	WIJASAUKAAJWEV-GFCCVEGCSA-N	297.826	4.295	0	40	CIAB	
C[C@H]1C[C@H](C(C)(C)C2C[C@@H](C)C(N)[C@H](C)C2)C[C@@H](C)[C@@H]1N	255189334	PEFNOPTWQPSGBF-ZIGFEHLOSA-N	294.527	4.032	0	40	CIAB	
Clc1ccc(CSc2nc(-c3ccco3)n[nH]2)cc1	409269561	CRJUAKDOLZAFCM-UHFFFAOYSA-N	291.763	4.010	0	40	CIAB	
FC(F)(F)c1ccc(Sc2ccccc2)nc1	161138	SNYHYHKTEPYCBM-UHFFFAOYSA-N	255.264	4.252	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1nccs1	191046	NUTIRECKEHJIQE-DUXPYHPUSA-N	299.182	4.102	0	40	CIAB	
Clc1ccc2cccc(I)c2c1	405206	GDJGDLIUAKYSQX-UHFFFAOYSA-N	288.515	4.098	0	40	CIAB	
Cc1cc2oc(=O)cc(C)c2c2occ(C(C)(C)C)c12	489520	WOAWLXJGOAPVTB-UHFFFAOYSA-N	270.328	4.454	0	40	CIAB	biogenic
CN(c1ccc(O)cc1)c1nc(-c2ccccc2)cs1	813364	XDKOSPFALAXPJO-UHFFFAOYSA-N	282.368	4.284	0	40	CIAB	in-vivo
CN(C)c1ccc(CC[C@@H]2CCc3ccccc3N2)cc1	3845701	ISUSXKYANXCINP-QGZVFWFLSA-N	280.415	4.112	0	40	CIAB	biogenic
CNCC12C[C@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2	4168871	XZFSZFKQJQUVFX-CCZBSFLLSA-N	269.432	4.052	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H]2C[C@@H]2CCC(C)C)cc1C	4358835	DXNAUEXLPBUYIC-GOEBONIOSA-N	259.393	4.314	0	40	CIAB	
CCC[C@@H]1O[C@@H]([C@@H]2CC=CC[C@@H]2C)OC[C@H]1CC	4536896	MQUCAARNFQTOPD-OTJKEOIZSA-N	252.398	4.157	0	40	CIAB	
CC(=O)c1ccc(C(=O)Nc2cccc3ccccc23)cc1	4761570	WFCUVKFAZIXXEM-UHFFFAOYSA-N	289.334	4.295	0	40	CIAB	
CC1(C)c2ccccc2C(=O)[C@H]1Cc1ccccc1	5327896	ZHYLUBVFOAXIOB-MRXNPFEDSA-N	250.341	4.019	0	40	CIAB	
COc1ccc(C(=O)Nc2ccccc2C(C)C)c(OC)c1	5413943	UTPRDPBHRVWPKB-UHFFFAOYSA-N	299.370	4.080	0	40	CIAB	
C[C@@H](NCc1ccsc1)C12CC3CC(CC(C3)C1)C2	7524959	SEBYFXRWYKLXEU-LMWIKNPDSA-N	275.461	4.443	0	40	CIAB	
O=Cc1cc(Br)ccc1Nc1ccc(F)cc1	8732601	QYJNUGGTWQBSOC-UHFFFAOYSA-N	294.123	4.144	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)[C@@H]1Cc2ccccc2O1	9514779	ODZCRWMPMOKNND-KRWDZBQOSA-N	295.382	4.061	0	40	CIAB	
O=C(O)[C@H](Oc1cccc(Cl)c1Cl)c1ccccc1	11954958	KVZZXAUDEDBEOL-CYBMUJFWSA-N	297.137	4.198	0	40	CIAB	
Cc1ccc(C)c(NCc2ccc3[nH]ccc3c2)c1	15424239	BGHDCTNWROPKGI-UHFFFAOYSA-N	250.345	4.397	0	40	CIAB	
CCCc1cc([C@H]2CCCCCN2Cc2ccncc2)no1	19525414	YOIMJGBWLCBDEX-GOSISDBHSA-N	299.418	4.139	0	40	CIAB	
FC(F)(F)c1cc(-c2ccccc2)nc2c(Cl)cnn12	20616024	MRUPLEWYPFYUCN-UHFFFAOYSA-N	297.667	4.069	0	40	CIAB	
Cc1ccc(OC(=O)c2cc(-c3ccccc3)on2)c(C)c1	20896625	TUOGNLBEMCTFNU-UHFFFAOYSA-N	293.322	4.178	0	40	CIAB	
Clc1ccc(CNCCc2ccccc2)cc1Cl	21011840	SKZLXAQIIJTTGL-UHFFFAOYSA-N	280.198	4.326	0	40	CIAB	
Cc1ccc(CC(=O)N[C@@H](c2ccc(F)cc2)C(C)C)cc1	24136180	QSLGALAYALYFBS-LJQANCHMSA-N	299.389	4.190	0	40	CIAB	
CC(C)CN(C(=O)Nc1cccc2ccccc12)C1CC1	32779610	KBFNSJAHQSEMRI-UHFFFAOYSA-N	282.387	4.492	0	40	CIAB	
O=C(c1ccc(Oc2ccccc2)cc1)c1ccccn1	43210477	NIPSBRFOPDMCRD-UHFFFAOYSA-N	275.307	4.105	0	40	CIAB	
CCc1cc(N)cc(C)c1NC(=O)c1ccc(Cl)cc1	45888826	USIYCDGSVUBIDI-UHFFFAOYSA-N	288.778	4.045	0	40	CIAB	
Cc1cc2nc(-c3ccc(N)cc3Cl)[nH]c2cc1C	51848114	UHXOKXWMJDPWIL-UHFFFAOYSA-N	271.751	4.082	0	40	CIAB	
CCCCSc1ccc(NC(=N)N(CC)CC)cc1	59497669	MQFSCNIMIUDOCS-UHFFFAOYSA-N	279.453	4.267	0	40	CIAB	
CCC(C)(C)C(=O)c1c(F)c(F)c(F)c(F)c1F	575358521	CFBBFPQCSWRHNG-UHFFFAOYSA-N	266.209	4.001	0	40	CIAB	
Cc1ccccc1NC(=O)c1cccc2ccccc12	83611	VHKFOVJCOUMBFJ-UHFFFAOYSA-N	261.324	4.401	0	40	CIAB	
COc1ccccc1-c1cc(=O)c2cc(Cl)ccc2o1	522071	XQCYLLYNRLPFOC-UHFFFAOYSA-N	286.714	4.122	0	40	CIAB	biogenic
Cc1ccc(/C=C/C(=O)Nc2cc(C)ccc2C)cc1	587107	GIPPYMJLQKQPGM-ZHACJKMWSA-N	265.356	4.264	0	40	CIAB	
Clc1ccc(CNc2nc3ccccc3[nH]2)cc1Cl	1302121	CZPFDBASOLMDDM-UHFFFAOYSA-N	292.169	4.482	0	40	CIAB	
Cc1ccc(OCc2ccccc2Br)cc1	1712840	KTWZEVVMPNLUHE-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	
O=C1[C@H]2CC[C@H](C2)C1(Cc1ccccc1)Cc1ccccc1	1870526	VLKHJAWHRIJHMX-RBUKOAKNSA-N	290.406	4.457	0	40	CIAB	
CC[C@@](O)(c1ccccc1)c1cccc(C(F)(F)F)c1	2002424	DVASNQYQOZHAJN-OAHLLOKOSA-N	280.289	4.351	0	40	CIAB	in-man
CCOc1ccc(C(=O)N([C@@H](C)CC)[C@@H](C)CC)cc1	2750545	HWRLAYKDFWFCPL-KBPBESRZSA-N	277.408	4.125	0	40	CIAB	
O=C(CC1CCCC1)Nc1ccc2ccccc2c1	3549171	VMGKKZSGNHZHET-UHFFFAOYSA-N	253.345	4.359	0	40	CIAB	
CCOc1ccc2c(c1)[nH]c(=S)n2Cc1ccccc1	5285488	GMCLDIJSVYYNLP-UHFFFAOYSA-N	284.384	4.146	0	40	CIAB	
O=C(CCc1ccccc1)Nc1ccc(F)cc1Cl	5679608	CJPXATFGJOOJJO-UHFFFAOYSA-N	277.726	4.050	0	40	CIAB	
CCCNCc1ccccc1OCc1ccccc1Cl	6430999	FACNRTFFHXHIQF-UHFFFAOYSA-N	289.806	4.419	0	40	CIAB	
COCCCNCC[C@H](c1ccc(Cl)cc1)C(C)C	6669902	JCINOGRXUBAXQF-INIZCTEOSA-N	283.843	4.096	0	40	CIAB	
CC(C)c1cccc(C(C)C)c1NC(=O)[C@H](C)n1cccn1	12913622	QBJMCQJVMUKTFS-AWEZNQCLSA-N	299.418	4.330	0	40	CIAB	
CC(C)Oc1ccc(OC(F)(F)F)cc1Br	16158922	IULMXYSSKXYIOB-UHFFFAOYSA-N	299.086	4.135	0	40	CIAB	
Cc1cc(N)ccc1NC(=O)c1cc(Cl)ccc1Cl	19263205	AMMOCFADDQJWAS-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CCCOc1ccc(CNc2ccc(OC)cc2)cc1	21010288	JCELENHMBOGZQJ-UHFFFAOYSA-N	271.360	4.096	0	40	CIAB	
Cc1cc(C(=O)Nc2nc3ccccc3s2)sc1C	24006608	VTGBMFWHASNAJQ-UHFFFAOYSA-N	288.397	4.227	0	40	CIAB	
COc1ccc(N[C@@H](C)c2nc(C(C)C)no2)cc1Cl	36398331	NGZUSZJFPTVKOI-VIFPVBQESA-N	295.770	4.028	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@H](C)c2cc(C)ccc2C)cc1	36727318	HSELDMZKQWFKNB-QGZVFWFLSA-N	295.426	4.422	0	40	CIAB	
C[C@@H](CC(=O)c1ccc(C2OCCO2)s1)CC(C)(C)C	43210387	SLZGLLVCCKGLBO-NSHDSACASA-N	296.432	4.439	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)/C=C/c2ccccc2)cc1C	59351143	GZQSQDAAEXAWNT-YBHKSSGVSA-N	279.383	4.194	0	40	CIAB	
CC(C)(C)c1nc(CN2CCC[C@H]2c2ccc[nH]2)cs1	69488051	DGIGWIOAMIYWRG-AWEZNQCLSA-N	289.448	4.106	0	40	CIAB	
Cc1ccc(F)cc1C(=O)c1cc(Cl)ccc1F	95917044	YKNIPTSUDGZEDH-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Cc1ccc(C)c(CC(=O)Nc2ccc(C)c(C)c2)c1	113948705	SIHMDLVMJHBDED-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
Cc1ccc(CC(=O)N[C@H](C)c2ccc(C)c(C)c2)c(C)c1	224710835	PMHSAQOUSVBVKV-QGZVFWFLSA-N	295.426	4.340	0	40	CIAB	
COc1cc(Cl)c2scc(Cl)c2c1OC	228941519	AKEJIMSNYKLLSP-UHFFFAOYSA-N	263.145	4.225	0	40	CIAB	
Cc1ccc(NC(=O)Oc2ccc(C)c(C)c2)cc1	59681	ATXVWMGTHLAKJL-UHFFFAOYSA-N	255.317	4.223	0	40	CIAB	
CCc1nc2ccccc2c(C(=O)NC2CCCCC2)c1C	411354	ZGDBRNPHTBQNLR-UHFFFAOYSA-N	296.414	4.168	0	40	CIAB	
Cc1ccn2c(NC3CCCC3)c(-c3cccnc3)nc2c1	417922	CWIIRMXRSIKUPB-UHFFFAOYSA-N	292.386	4.059	0	40	CIAB	
c1ccc(-c2ccc3c(c2)c2c4n3CCN[C@H]4CCC2)cc1	1300331	ZSJHCDGFMRJUFK-SFHVURJKSA-N	288.394	4.289	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)/C=C/c1ccc(F)cc1	1930577	HOQBAGZSTLHMPG-RUDMXATFSA-N	289.737	4.439	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2Cl)cc1	3514872	IPIRZLIJKPXXSG-GFCCVEGCSA-N	289.762	4.054	0	40	CIAB	
CCOP(=O)(Cc1csc(C(C)C)n1)OCC	4198763	FAJGPICWINPMAV-UHFFFAOYSA-N	277.326	4.033	0	40	CIAB	
CCOc1cc2c(cc1[C@@H](CC)c1ccccc1)OCO2	6002161	RWUSMACLAHWCII-AWEZNQCLSA-N	284.355	4.356	0	40	CIAB	
CSc1ccccc1C(=O)N[C@H]1CCCc2ccccc21	7263984	RLAZOFIEZBXHTG-INIZCTEOSA-N	297.423	4.216	0	40	CIAB	
CC(C)n1c([C@H](C)N2CCCCC2)nc2ccccc21	7343619	QHQYNWJCUYEWCA-AWEZNQCLSA-N	271.408	4.164	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cc(F)ccc2F)cc1F	7351372	QOYJASGVMOHXNI-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
Cc1cccc(OC(=O)Cc2coc3cc(C)ccc23)c1	7656995	AGOUWNGBTWHKFM-UHFFFAOYSA-N	280.323	4.198	0	40	CIAB	
O=C1CCCC[C@H]1Sc1nc(C2CC2)nc2ccccc12	10838507	LEGKNFXYHFWYLU-OAHLLOKOSA-N	298.411	4.111	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1	11002511	UEZMUUCSKLKMFG-UHFFFAOYSA-N	287.362	4.499	0	40	CIAB	
Cc1ccc(NC(=O)CCc2ccco2)cc1C(F)(F)F	12901189	SVXVWPPDGZXLDQ-UHFFFAOYSA-N	297.276	4.178	0	40	CIAB	
CCc1ccc(-c2csc(NC(=O)c3ccoc3)n2)cc1	14197915	RGOKGUUSXVXIDY-UHFFFAOYSA-N	298.367	4.218	0	40	CIAB	
CC(C)(c1ccccc1)c1ccc(O[C@@H]2CCCNC2)cc1	14631747	NABYPWVYDRNGGY-LJQANCHMSA-N	295.426	4.143	0	40	CIAB	
CCOc1cccc(NCc2ccc(OC(C)C)cc2)c1	19738392	DFNKTTNKLOYKAR-UHFFFAOYSA-N	285.387	4.485	0	40	CIAB	
CCNCc1ccc(-c2ccc(Br)c(C)c2)o1	20875780	OTTMTTHTCIGOIK-UHFFFAOYSA-N	294.192	4.127	0	40	CIAB	
Clc1ccc(-c2noc(-c3ccnc(Cl)c3)n2)cc1	22120449	MBRZWFAXDBAAQW-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
O=C(Nc1ccccc1)Nc1cccc(OC(F)(F)F)c1	24691190	AEWHPNHTBPZAAY-UHFFFAOYSA-N	296.248	4.229	0	40	CIAB	
O=C1CC[C@@H](c2c[nH]c3ccccc23)N1Cc1ccccc1	35325762	KFOSYPHFPZSUIJ-SFHVURJKSA-N	290.366	4.032	0	40	CIAB	
Cc1ccc(Oc2ccc(N)cc2Br)cc1	43597610	DSQSFLWKTFJJMG-UHFFFAOYSA-N	278.149	4.132	0	40	CIAB	
CC[C@@H](NC(=O)Nc1cccnc1Cl)c1cccs1	49212240	VQXFLRDZISVMOB-SECBINFHSA-N	295.795	4.069	0	40	CIAB	
COc1ccc(Cl)cc1[C@H](N)c1cccc(Cl)c1	55205575	MXNSLXUSZCJVOD-CQSZACIVSA-N	282.170	4.050	0	40	CIAB	
CCN1CCCC[C@H]1c1cccnc1OCc1ccccc1	72212096	GPZHCHPMSUGOBY-SFHVURJKSA-N	296.414	4.208	0	40	CIAB	
CCCN1CCCC[C@@H]1c1ccc(SCC)nc1	72217139	YEBIMRSTZKJZLH-CQSZACIVSA-N	264.438	4.131	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1cnc(S)cc1C	72218344	LWHDGMHVQFVJQJ-CQSZACIVSA-N	264.438	4.006	0	40	CIAB	
Clc1ccc(-c2nc3ncccc3o2)c(Cl)c1	73639876	BIPURXPWFGBERS-UHFFFAOYSA-N	265.099	4.197	0	40	CIAB	
COc1cc2c(Cl)cc(Cl)nc2cc1Cl	95098244	KCPTUUNZDXNGTB-UHFFFAOYSA-N	262.523	4.204	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)Nc1ccccc1)C2	105926474	UHSHHLKYVAJVMT-JDFRZJQESA-N	272.392	4.023	0	40	CIAB	
Cc1ccc(O[C@H](Cc2ccc(C(C)C)cc2)C(=O)O)cc1	225045132	LFSAFQCSNZIVIM-GOSISDBHSA-N	298.382	4.193	0	40	CIAB	
CCCC[C@](C)(OC)C(=O)Nc1ccc(OCCC)cc1	225617259	CMMVNPGVNZSQMS-KRWDZBQOSA-N	293.407	4.009	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)C(F)(F)Br)cc1	382672700	CCDSOOYOWURLSI-UHFFFAOYSA-N	291.135	4.155	0	40	CIAB	
CCc1cccc(NC(=O)c2ccc(N3CCCC3)cc2)c1	408675767	AJGGZSLCGHPBMT-UHFFFAOYSA-N	294.398	4.102	0	40	CIAB	
CSc1cc(=Nc2ccccc2)sn1-c1ccccc1	409418456	WTYJXGNFZXXHOW-UHFFFAOYSA-N	298.436	4.493	0	40	CIAB	
CO[C@H]1CCCN(C2CCCCC2)[C@H]1Cc1ccccc1	1615140142	CKIMTCMXIILAPP-OALUTQOASA-N	287.447	4.041	0	40	CIAB	
O=C1CS[C@@H](c2ccc(Cl)cc2)N1C1CCCCC1	180297	NHCMLVSPHCXULO-HNNXBMFYSA-N	295.835	4.247	0	40	CIAB	
FC(F)Oc1ccc(-c2cc3ccccn3c2)cc1	188926	CELAAHZRGIEVNS-UHFFFAOYSA-N	259.255	4.208	0	40	CIAB	
CC[C@H](Oc1ccccc1)C(=O)Nc1cc(C)cc(C)c1	311579	MFEUFEXWEWVTEO-KRWDZBQOSA-N	283.371	4.100	0	40	CIAB	
Cc1cc(C)c(NC(=O)[C@H](C)Oc2ccccc2)c(C)c1	362168	FEAWJLFDWOEPCN-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2F)cc1	375314	IXQFPRYYGXPXJX-RMKNXTFCSA-N	289.737	4.439	0	40	CIAB	
CCCCO[C@H](C)O[C@H](CC)c1ccc2c(c1)OCO2	1652144	SCOFMOATLHSRRS-GXTWGEPZSA-N	280.364	4.046	0	40	CIAB	
Cc1nc2c(c(-c3ccccc3)n1)Cc1ccccc1O2	1703713	XMEMGTUUJSPVBW-UHFFFAOYSA-N	274.323	4.149	0	40	CIAB	
CC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C	1709905	DSPAJONBGJJTAK-SLIDCCDUSA-N	262.352	4.119	0	40	CIAB	
CC(=O)[N+]1=N[C@@H](/C=C/c2ccccc2)C[C@H]1c1ccccc1	3092796	BOEVEZBGYSNUNV-PKMDAXGDSA-N	291.374	4.225	0	40	CIAB	
CCC[C@@H]1[C@@H](O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	4119594	YVHNHXUETQZHOA-YSTOQKLRSA-N	295.426	4.240	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2C[C@@H]2CCC(C)C)cc1C	4358839	DXNAUEXLPBUYIC-HOCLYGCPSA-N	259.393	4.314	0	40	CIAB	
Cc1cc(O)c(C(=O)CCc2ccccc2)cc1Cl	5538760	WOWBWYRLQKSCJX-UHFFFAOYSA-N	274.747	4.170	0	40	CIAB	
Clc1ccc(CNCc2ccccc2Cl)cc1	5998347	ZYALRSQQFJPCCX-UHFFFAOYSA-N	266.171	4.283	0	40	CIAB	
Cc1ccc(-c2cn3nc(C(C)C)sc3n2)cc1C	6748224	UGYAHHXSRGPJEA-UHFFFAOYSA-N	271.389	4.198	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)Nc2ccccc2OC)cc1	8087338	DYKWZEJDDUDEAP-ZDUSSCGKSA-N	298.386	4.140	0	40	CIAB	
Cc1ccccc1NC(=O)[C@H](C)Nc1ccc(Cl)cc1	9454284	RELTWIUZSJJBIC-LBPRGKRZSA-N	288.778	4.088	0	40	CIAB	
Cc1cc(C)c(NC(=O)C[C@@H]2C=CCC2)c(Cl)c1	14633474	IAXAVXKVXSYUGH-GFCCVEGCSA-N	263.768	4.252	0	40	CIAB	
O=C(Oc1ccc(Cl)c2ccccc12)c1ccccn1	14739937	WKANYLZAWROMMX-UHFFFAOYSA-N	283.714	4.107	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccc(F)cc2)C1(C)C	16467640	UBFMUXYUGKFIRH-ZIAGYGMSSA-N	261.340	4.003	0	40	CIAB	
Cc1cc(C(F)F)c2c(C)nn(-c3ccccc3F)c2n1	20604147	OGCNQOZVIYORGC-UHFFFAOYSA-N	291.276	4.114	0	40	CIAB	
CCCOc1ccc(CNc2cccc(C)c2)cc1	21012565	IESBGJQPGYDTFN-UHFFFAOYSA-N	255.361	4.396	0	40	CIAB	
C[C@@H]1CCCC[C@H]1NC(=O)Cc1cccc2ccccc12	21875384	CYQFZRGOYDWWFR-RDTXWAMCSA-N	281.399	4.077	0	40	CIAB	
COc1cccc(-c2nc(Cl)cc(-c3ccccc3)n2)c1	36755601	CHRJXOXOHWKQHA-UHFFFAOYSA-N	296.757	4.473	0	40	CIAB	
CC(C)=C1OC(=O)C(C)(C)[C@@H]2CCc3ccccc3[C@@H]12	38337872	BVFXCKPZZJKGKB-HUUCEWRRSA-N	270.372	4.210	0	40	CIAB	
Cc1ccc(-c2csc(Br)n2)c(C)c1	41387133	MBQYMNFKYWDJPW-UHFFFAOYSA-N	268.179	4.189	0	40	CIAB	
O=C(c1ccc(Cl)nc1)c1cccc(Cl)c1Cl	45038834	YPBSPNKDFGTFCW-UHFFFAOYSA-N	286.545	4.273	0	40	CIAB	
CC(C)(CC(=O)N1CCc2sccc2C1)c1ccccc1	67032589	ZUQXPRVTPXMWNO-UHFFFAOYSA-N	299.439	4.001	0	40	CIAB	
OC1=Nc2ccsc2[C@@H](c2ccc(F)cc2F)SC1	71279433	MTHFLMJINMVGLQ-GFCCVEGCSA-N	297.351	4.451	0	40	CIAB	
CCN1CCC[C@@H]1c1ccc(Oc2ccccc2)nc1	72212130	BGIYLXANXIZRRZ-MRXNPFEDSA-N	268.360	4.031	0	40	CIAB	
Cc1cccc(Cl)c1NC(=O)c1cnc(C2CC2)s1	85296128	BCDDUIBVPUEPRH-UHFFFAOYSA-N	292.791	4.235	0	40	CIAB	
Fc1cnc(Cl)nc1Nc1cccc(C(F)(F)F)c1	91655165	QXVJWRMUNPPKKX-UHFFFAOYSA-N	291.635	4.032	0	40	CIAB	
CCCCc1ccc(C(=O)c2ccc(F)c(OC)c2)cc1	95916137	ATLJIYIQJUCRBH-UHFFFAOYSA-N	286.346	4.408	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)c1cccc2c1CCCC2	98073256	PDYBADKISWPPOA-UHFFFAOYSA-N	285.774	4.471	0	40	CIAB	
O=C(CC(=O)C(F)(F)F)c1ccc(C2CCCCC2)cc1	100919964	RDNMCZBUTGHVSM-UHFFFAOYSA-N	298.304	4.439	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(Cl)cc1F)c1ccccc1	223428550	RRXPTIPHOFUKHY-HNNXBMFYSA-N	291.753	4.360	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)COc1ccc(C)c(C)c1	224140477	HKJXOKAOPDYYCU-MRXNPFEDSA-N	291.435	4.015	0	40	CIAB	
CCC[C@H](C)C(=O)c1ccc(Br)c(C)c1	233326535	ZAEARFRDRRXZBS-VIFPVBQESA-N	269.182	4.376	0	40	CIAB	
COc1ccc2ccccc2c1C(=O)COc1ccccc1	575243157	UHQJXXNHWRZNGH-UHFFFAOYSA-N	292.334	4.110	0	40	CIAB	
CC(C)(CNC(=O)c1cccc(Cl)c1)c1ccsc1	1565519320	LXRVZXVSJLWDPC-UHFFFAOYSA-N	293.819	4.109	0	40	CIAB	
Clc1ccc(Nc2ncnc3ccsc23)cc1	1889006028	VBKMTFVOKNNYNO-UHFFFAOYSA-N	261.737	4.088	0	40	CIAB	
C[C@H](CCc1ccco1)NC(=O)Nc1ccc(Cl)cc1	500763	NQQRTVHEVDGFMZ-LLVKDONJSA-N	292.766	4.076	0	40	CIAB	
CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(O)cc1)OC2(C)C	517292	BBZPJHFECDCNGT-BMFZPTHFSA-N	258.361	4.215	0	40	CIAB	biogenic
CCCC(=O)O[C@H](C)COc1ccccc1[C@@H](C)CC	1583932	ZOZYMOFKCJNTSN-UONOGXRCSA-N	278.392	4.311	0	40	CIAB	
CCn1c2ccccc2c2cc(CNC3CC3)ccc21	4942802	GFCXIVYBUDKYLJ-UHFFFAOYSA-N	264.372	4.066	0	40	CIAB	
CC[C@H](C)NCc1ccc(OCc2cccs2)cc1	5907930	JFSWELMGLRGKCK-ZDUSSCGKSA-N	275.417	4.215	0	40	CIAB	
Cc1ccc(O)c(NC(=O)c2ccc3ccccc3c2)c1	6945953	MWHNRANAPJEXNE-UHFFFAOYSA-N	277.323	4.106	0	40	CIAB	
O=C(O)c1ccc(OCc2cccc3ccccc23)cc1	11829153	OOODNHIJKNYSNG-UHFFFAOYSA-N	278.307	4.117	0	40	CIAB	
Cc1cc2occ(CC(=O)N[C@@H]3CCCC[C@H]3C)c2cc1C	12609865	GLJSHZMIKGQQOX-SJKOYZFVSA-N	299.414	4.287	0	40	CIAB	
CCCCc1ccc(NC(=O)c2cccc3cn[nH]c23)cc1	12774453	SIEUONUXZHUMTD-UHFFFAOYSA-N	293.370	4.158	0	40	CIAB	
CC[C@@H](C)C(=O)Nc1ccc(Oc2ccccc2OC)cc1	12778271	SWYHICRYEPNJFH-CYBMUJFWSA-N	299.370	4.472	0	40	CIAB	
O=C(Nc1ccccc1Cl)Nc1c(F)cccc1F	19075119	BLYTWRODOKXPMM-UHFFFAOYSA-N	282.677	4.262	0	40	CIAB	
C[C@H](NCc1cccnc1)c1ccc(Cl)cc1Cl	19917678	OJWXYTHTPRZVEZ-JTQLQIEISA-N	281.186	4.239	0	40	CIAB	
Cc1cc(C)nc(NC(=O)Nc2ccc(Cl)cc2F)c1	20353160	FYURVYRGCMGYIQ-UHFFFAOYSA-N	293.729	4.135	0	40	CIAB	
c1ccc(-c2ccccc2OCCC2CCNCC2)cc1	20593583	HDTJQIGERHBPIN-UHFFFAOYSA-N	281.399	4.122	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1ccc(F)c(F)c1F	28210596	HKIVHGBCKZIRLX-UHFFFAOYSA-N	299.679	4.318	0	40	CIAB	
C=C(/C=C\CCCC)NC(=O)OCc1ccccc1	31772393	JDSCECJVYRBTKD-YFHOEESVSA-N	259.349	4.173	0	40	CIAB	
Nc1nc2c(s1)[C@H](c1cccc3ccccc13)CC(O)=N2	32092740	GTHZXENSQOQRLI-LBPRGKRZSA-N	295.367	4.002	0	40	CIAB	
Cc1ccc([C@@H]2CC(=O)[C@H](C)[C@H](c3ccc(C)cc3)N2)cc1	57218378	CIIGQBBCLUPVRT-ZAAXVRCTSA-N	293.410	4.284	0	40	CIAB	
Cc1ccc(F)cc1C(=O)c1ccc(F)cc1Cl	61845491	LFSCWZJSZFVRHY-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Cc1ccc(C(=O)Cc2cccs2)cc1Cl	63022044	ZNPIWNJACCZMKK-UHFFFAOYSA-N	250.750	4.135	0	40	CIAB	
COc1ccc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]1C	72206460	SBAKIYJCYZAQQZ-CYBMUJFWSA-N	289.419	4.007	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1cccnc1NCC(C)C	72213278	MUMDLXAJOHEZRA-QGZVFWFLSA-N	289.467	4.477	0	40	CIAB	
C[C@@H]1CC[C@@H](C)N1C(=O)c1ccc(-c2ccccc2)cc1	84689460	MHWAVENMJCXOJJ-HUUCEWRRSA-N	279.383	4.367	0	40	CIAB	
Nc1cccc(Cc2nc3cccc(Cl)c3s2)c1	87844572	MYJVYSWULDIQNC-UHFFFAOYSA-N	274.776	4.123	0	40	CIAB	in-vitro
O[C@H](c1cccc(Br)c1)C1CCCCCC1	95731352	QCNBAWOLJFQULW-AWEZNQCLSA-N	283.209	4.453	0	40	CIAB	
CC1=C(C)[C@]2(C)c3ccccc3[C@]1(C)C(C)(C)[C@@]2(C)O	101016791	ICSWEESOGYBUGW-GUDVDZBRSA-N	270.416	4.343	0	40	CIAB	
Cc1ccc2ccccc2c1[C@H](O)c1ccccc1F	161005352	WFFDULYGDCXHDP-GOSISDBHSA-N	266.315	4.369	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)cc1)NCC1CCCCC1	223386570	WASWINUSUUHEGQ-DHZHZOJOSA-N	277.795	4.050	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccc(-c3ccccc3)cc2)cc1N	226293399	LXMFHJSDSTZMQH-FQEVSTJZSA-N	289.378	4.326	0	40	CIAB	
CCC[C@@H](C)C(=O)c1ccc(OC(F)(F)F)cc1	226302922	LWMRXZAHNYOWOS-SECBINFHSA-N	260.255	4.204	0	40	CIAB	
CCc1c(-c2ccccc2)[nH]c2c(C)cccc2c1=O	685938804	YUDHCUJHLUADBP-UHFFFAOYSA-N	263.340	4.066	0	40	CIAB	
CCc1nn2c(C)cc(C)nc2c1-c1ccc(Cl)cc1	2033970168	PLHRYGQYORCJOR-UHFFFAOYSA-N	285.778	4.229	0	40	CIAB	
CC(C)(C)NC(=O)CC(c1ccccc1)c1ccccc1	60795	PCTDWDWCPFLYDA-UHFFFAOYSA-N	281.399	4.123	0	40	CIAB	
COc1ccc(C(=O)Oc2cc(C(C)C)ccc2C)cc1	363516	NGOHUELICHDJNK-UHFFFAOYSA-N	284.355	4.346	0	40	CIAB	
Oc1c(-c2ccccc2)sc2c3ccccc3cc[n+]12	3078711	QWZRURKKBQQDLY-UHFFFAOYSA-O	278.356	4.013	0	40	CIAB	
COc1ccc(C(=O)N[C@H](CC(C)C)c2ccccc2)cc1	7036994	QXORBMSXUKDJSG-GOSISDBHSA-N	297.398	4.212	0	40	CIAB	
CCn1c(C)c(/C=C/c2cc[n+](C)cc2)c2cc(C)ccc21	9061292	STISEFIBWAZECR-UHFFFAOYSA-N	291.418	4.273	0	40	CIAB	
O=C(CC1CCCCC1)N1CCc2[nH]c3ccccc3c2C1	12389648	VQAVZLMSNIQOOC-UHFFFAOYSA-N	296.414	4.023	0	40	CIAB	biogenic
Cc1cc(Nc2ccccc2F)nc(-c2ccccc2O)n1	13126811	VTJYUUAJURVKOU-UHFFFAOYSA-N	295.317	4.040	0	40	CIAB	
Cc1cccn2cc(-c3ccc(NC(=O)C4CC4)cc3)cc12	14000612	KZJJPPXFYYROBA-UHFFFAOYSA-N	290.366	4.263	0	40	CIAB	
CCc1sc(C(=O)N[C@@H]2CCc3ccccc32)cc1C	14233574	UEIWNHYYHSKLFG-CQSZACIVSA-N	285.412	4.036	0	40	CIAB	
CSC(=S)OC12C[C@H]3C[C@H](CC(C)(C3)C1)C2	18090394	BCTUILFXOCSHKS-ASZHBFLOSA-N	256.436	4.010	0	40	CIAB	
C=CC(=O)Oc1cc(C)c2ccccc2c1C(C)C	21986280	YJZIFIGVZWUUSZ-UHFFFAOYSA-N	254.329	4.363	0	40	CIAB	
CC(C)CN(CC(C)C)c1ccc(Br)cc1N	36197630	YNNNEAPZYYXBFK-UHFFFAOYSA-N	299.256	4.150	0	40	CIAB	
CCc1ccc(CNC(=O)c2ccc(F)cc2Cl)s1	36392580	SVXSXBBDUGRARN-UHFFFAOYSA-N	297.782	4.033	0	40	CIAB	
CN(Cc1ccccc1Br)C1CCCCC1	42205888	SREQTWJNRZXRBM-UHFFFAOYSA-N	282.225	4.214	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cccc(F)c2C)cc1	71325964	MMPUJNBFBVCAMY-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
Clc1ccc(Cl)c(-c2nc3ncccc3o2)c1	73639879	DUNXRUJVSJFCFJ-UHFFFAOYSA-N	265.099	4.197	0	40	CIAB	
Fc1cc(-c2nc(Cl)cc(Cl)n2)ccc1Cl	82473732	OQBZNRHDPZVZOE-UHFFFAOYSA-N	277.513	4.243	0	40	CIAB	
Cc1ccc(-c2nc(CSC3=NCCS3)cs2)o1	84205002	VWBNOLQTMIJBCO-UHFFFAOYSA-N	296.442	4.048	0	40	CIAB	
CCCCc1ccc(C(=O)c2c(OC)cccc2OC)cc1	95916133	WPXKMAGWXLVTJT-UHFFFAOYSA-N	298.382	4.277	0	40	CIAB	
CS[C@]1(C)C[C@@H]2[C@@H](C[C@H]1N1CCCCC1)C2(C)C	102960752	ATUFQGIVQRQCFZ-IXYNUQLISA-N	267.482	4.029	0	40	CIAB	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1nc2ccccc2s1	103503534	UPTNZHAQTOMLDI-SDDRHHMPSA-N	286.400	4.061	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1cc(OC)cc(OC)c1	168609180	CRISTBOUNLLXBV-LBPRGKRZSA-N	264.365	4.103	0	40	CIAB	
Cc1ccc(CC(=O)N[C@@H](C)c2ccccc2C)c(C)c1	223163418	KLZNEJZIGJDZIM-INIZCTEOSA-N	281.399	4.032	0	40	CIAB	
CC(C)N(C(=O)c1c[nH]c2cc(Cl)ccc12)C(C)C	228979697	BMUZLGLDKHIXFY-UHFFFAOYSA-N	278.783	4.080	0	40	CIAB	
Brc1cccc2c1CCC21SCCS1	1857794734	OLVPFEVORIZKIM-UHFFFAOYSA-N	287.247	4.028	0	40	CIAB	
COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3[C@@H]1CC=C(C)CC1	386494	CBURKUOQISWBOD-FZKQIMNGSA-N	296.414	4.110	0	40	CIAB	biogenic
CCOc1ccc(CC)cc1Cc1ccc(OC)cc1	1582267	LCBOWXBGTQKFOP-UHFFFAOYSA-N	270.372	4.247	0	40	CIAB	
Cc1[nH]c2c(C)cccc2c1[C@@H]1Cc2ccccc2N1	1618477	QICRMZOLZDQNRS-INIZCTEOSA-N	262.356	4.494	0	40	CIAB	
CCC[C@H](CO)OC(=O)Nc1ccc(-c2ccccc2)cc1	1684795	SAPFNJHQPGCWMC-QGZVFWFLSA-N	299.370	4.063	0	40	CIAB	
O=C1O[C@H](c2cccc(Cl)c2)Sc2ccccc21	1699340	XUNRQNKTWOPQOH-AWEZNQCLSA-N	276.744	4.301	0	40	CIAB	
Cc1ccc(NSC(Cl)(Cl)Cl)cc1	1734864	KGWLMAHPOXISCV-UHFFFAOYSA-N	256.585	4.383	0	40	CIAB	
CC(C)C(=O)NC1CCCCCCCCCCC1	3957228	GZNJZNOYTYGKBB-UHFFFAOYSA-N	253.430	4.432	0	40	CIAB	
CC(C)[C@@H]1O[C@@H]([C@@H](C)c2ccccc2)OCC1(C)C	4723099	CPWDBSWFAGSNKH-BPUTZDHNSA-N	262.393	4.214	0	40	CIAB	
Cn1cc(NC(=O)NCCC2=CCCCC2)c2ccccc21	5265685	IOKNXBTZYOYXLT-UHFFFAOYSA-N	297.402	4.190	0	40	CIAB	
CCCCC(=O)Nc1nc2ccc(SC)cc2s1	5299142	ZVJQNIDYLNSNLV-UHFFFAOYSA-N	280.418	4.147	0	40	CIAB	
Cc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)cc1C	5926666	DVANCPCATXKJQI-UHFFFAOYSA-N	295.411	4.138	0	40	CIAB	
Cc1ccc(Nc2ncnc3sccc23)cc1C	6912583	KJCOJUHEJXXSPV-UHFFFAOYSA-N	255.346	4.052	0	40	CIAB	
CC(C)CCC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2	8428794	DUJJYKVBSYKKGC-UHFFFAOYSA-N	289.375	4.103	0	40	CIAB	
COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1C	9140046	ATZITQKQZVMKOB-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
CC(C)c1ccc(CCC(=O)Nc2ccccc2)cc1	10332068	MFVGCODBJRKWPU-UHFFFAOYSA-N	267.372	4.381	0	40	CIAB	
CC(C)(C)c1ccc(CCC(=O)N2CCCCCC2)cc1	10356850	CDNBFBIJEMMGGT-UHFFFAOYSA-N	287.447	4.319	0	40	CIAB	
O=C(Nc1ccccc1F)N1CCC[C@@H]1c1ccccc1	10463783	FOHCSDHDFJXJIT-MRXNPFEDSA-N	284.334	4.195	0	40	CIAB	
Cc1ccccc1CC(=O)Nc1ccccc1C(C)C	14562186	UDIVZMWODKIABW-UHFFFAOYSA-N	267.372	4.300	0	40	CIAB	
CC(C)[C@H](C)NC(=O)c1cccc(OCc2ccccc2)c1	17054317	BCHVMUPFHRFOQT-HNNXBMFYSA-N	297.398	4.040	0	40	CIAB	
Nc1ccc2oc(-c3c(Cl)cccc3Cl)nc2c1	19806481	KVHWLSQHNISTMY-UHFFFAOYSA-N	279.126	4.384	0	40	CIAB	
O=C(O)c1ccc(CSc2nccc3ccccc23)cc1	22636415	WCLAHKOSAUMYGZ-UHFFFAOYSA-N	295.363	4.225	0	40	CIAB	
C[C@@H]1C[C@@H]1C(=O)Nc1ccccc1-c1cccs1	32857917	HGTJDZYTGMNZDE-PWSUYJOCSA-N	257.358	4.010	0	40	CIAB	
O=[N+]([O-])/C=C\c1ccc(OCc2ccccc2Cl)cc1	33316681	LFRZZDXUVLNQQO-KTKRTIGZSA-N	289.718	4.166	0	40	CIAB	
Clc1ccc(NC(c2ccccc2)c2ccccc2)nn1	37375224	GJUMDLHIVARGMJ-UHFFFAOYSA-N	295.773	4.332	0	40	CIAB	
CCc1cc(N)cc(C)c1NC(=O)c1cc2ccccc2o1	45889198	BJEOKCGDHCHXIZ-UHFFFAOYSA-N	294.354	4.138	0	40	CIAB	
Nc1nc(-c2ccc(F)cc2)cc(-c2cccc(Cl)c2)n1	71977588	PXHPMKNFZIVPQI-UHFFFAOYSA-N	299.736	4.185	0	40	CIAB	
CCCCN1CCCC[C@H]1c1cnc(Cl)cc1C	72217865	HGSADHNGLJJJNR-AWEZNQCLSA-N	266.816	4.371	0	40	CIAB	
c1ccc2c(c1)CN(C[C@H]1CCCOC1)Cc1ccccc1-2	79109644	UFMSIFLQIUWHKO-MRXNPFEDSA-N	293.410	4.096	0	40	CIAB	
COc1ccc(N(C(=O)c2ccoc2C)[C@H](C)C2CC2)cc1	84041758	TWHBVQZRMNRXFY-GFCCVEGCSA-N	299.370	4.042	0	40	CIAB	
Cc1cc(C(=O)c2c(F)cccc2F)ccc1Cl	95916494	WZHOJAUEUYMQSZ-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
FC(F)(F)Oc1ccc(Cl)c2c(Cl)ccnc12	328314512	CJEKHFZYWFLPEZ-UHFFFAOYSA-N	282.048	4.440	0	40	CIAB	
O=C(NCc1ccccc1)c1cccc2c1-c1ccccc1C2	988428	GIIIMNJSQOJXNE-UHFFFAOYSA-N	299.373	4.188	0	40	CIAB	
CCCCOP(=O)(CCc1ccccn1)OCCCC	1653070	CQQAISAEEDZQHF-UHFFFAOYSA-N	299.351	4.451	0	40	CIAB	
CC1CCC(C2=CS[C@@H]3CCCC[C@H]3N2)CC1	1735530	OBARVIAJBZZFED-UJFKTDLFSA-N	251.439	4.302	0	40	CIAB	
COc1ccc(C2=CCCCc3cc(O)c(OC)cc32)cc1	1765241	STUSVECOPJCUJA-UHFFFAOYSA-N	296.366	4.177	0	40	CIAB	
CCCCCCNc1cc(NCCCCCC)ncn1	3843402	XPANREGFWLXBCT-UHFFFAOYSA-N	278.444	4.461	0	40	CIAB	biogenic
CCC[C@H]1O[C@@H](CCc2ccccc2)OC[C@H]1CC	4429471	KIOPHPCYCYGKBV-ZACQAIPSSA-N	262.393	4.187	0	40	CIAB	
CCN(CC)Cc1cccc(OCc2ccccc2)c1	4616668	TZHIYQMIZVIOLP-UHFFFAOYSA-N	269.388	4.107	0	40	CIAB	
COc1ccc(Cl)cc1CNC1CCCCCC1	7524148	VLRWBYOKTXYORV-UHFFFAOYSA-N	267.800	4.161	0	40	CIAB	
Oc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1	14103726	AOMXAQIBMNYTCK-UHFFFAOYSA-N	286.331	4.398	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=O)c1cccc2ncccc12	14261923	ZQROQLLEDSOMBW-CQSZACIVSA-N	290.366	4.034	0	40	CIAB	
Cc1ccc(NC(=O)c2ccccc2OC(C)C)cc1C	14663952	DDNOCZFMKGEWSA-UHFFFAOYSA-N	283.371	4.343	0	40	CIAB	
COc1cccc(-c2cccc(Br)c2)c1	15441433	BWFKMPAEWOKIJB-UHFFFAOYSA-N	263.134	4.125	0	40	CIAB	
O=C(Nc1cccc(F)c1)c1cc2ccccc2s1	18114318	WVORRYCOANRLGY-UHFFFAOYSA-N	271.316	4.293	0	40	CIAB	
COc1cccc(NCCOc2ccccc2C(C)(C)C)c1	19737881	NFLPMMMKTOELEB-UHFFFAOYSA-N	299.414	4.484	0	40	CIAB	
C[C@@H](NC1CCC(C(F)(F)F)CC1)c1cccc(O)c1	37092631	YEXSBSKUMNOXCG-QFWMXSHPSA-N	287.325	4.164	0	40	CIAB	
Fc1ccccc1-c1cc(C(F)(F)F)cnc1S	47204706	KRGUTMKSKIYIRJ-UHFFFAOYSA-N	273.254	4.195	0	40	CIAB	
CC(C)Oc1ccccc1NC(=O)N[C@H](C)c1ccccc1	48193624	PNSGMUYTMGMIKU-CQSZACIVSA-N	298.386	4.357	0	40	CIAB	
Cc1cccc(C(=O)c2ccccc2Br)c1C	53328830	RVISMBOAXQNQSS-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
O=C(c1ccc(F)c(Cl)c1)c1ccc(F)c(F)c1F	62791749	MXYWHBGSQCLNSG-UHFFFAOYSA-N	288.627	4.127	0	40	CIAB	
O=C(Cc1ccc(-c2ccccc2)cc1)N1CCCCCC1	78506161	GVVZCHOROPBWES-UHFFFAOYSA-N	293.410	4.299	0	40	CIAB	
COc1ccc(NC(=O)N2C[C@H](C)CC[C@H]2C)c(Cl)c1	89922712	DHOWORQHPMKXQK-GHMZBOCLSA-N	296.798	4.001	0	40	CIAB	
Cc1ccccc1[C@@H](C)N[C@@H](C)c1ccc(Cl)nc1	95444352	GXAWQDPERRPICM-QWHCGFSZSA-N	274.795	4.455	0	40	CIAB	
Cc1noc(C)c1CNc1ccccc1N1CCCCCC1	97205274	CBDQJFHPUMXWID-UHFFFAOYSA-N	299.418	4.284	0	40	CIAB	
CC(C)c1ccccc1C(=O)COc1ccccc1	200850592	AZMQLGUKANQECG-UHFFFAOYSA-N	254.329	4.072	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2cc(C)ccc2C)c(C)c1	224315537	ZAUFROWQTBFVSK-MRXNPFEDSA-N	281.399	4.411	0	40	CIAB	
Oc1ccc(-c2nc(-c3ccccc3)c3ccccn23)cc1	121464	XSAZHBAJHBAHPP-UHFFFAOYSA-N	286.334	4.374	0	40	CIAB	
Cc1ccccc1C(=O)Nc1nc2c(C)cccc2s1	190889	YGZCQZYCJRMENA-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
CCCN1CCn2c3c(c4cc(Cl)ccc42)CCC[C@@H]31	517460	DESAPYFZNNGTSP-INIZCTEOSA-N	288.822	4.398	0	40	CIAB	biogenic
CCN(CC)C1CCC(Nc2cccc3cccnc23)CC1	1683231	OEMSSZDQXBYAEM-UHFFFAOYSA-N	297.446	4.300	0	40	CIAB	
c1ccc2c3c([nH]c2c1)[C@H]1C[C@@H]2CCCC[C@@H]2CN1CC3	5082440	JUPDIHMJFPDGMY-PMUMKWKESA-N	280.415	4.277	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)cc1	8497119	UMNBXKHHKOEETO-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(-c3ccccc3)on2)c(C)c1	11916726	BCWHJABGQLZEMD-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2ccc3nnsc3c2)cc1	12274815	PTOXRDSYBXITCE-UHFFFAOYSA-N	297.383	4.067	0	40	CIAB	
COc1ccc(/C=C\c2ccnc3ccccc23)cc1	17326374	WWQSNGMSYOYSOC-TWGQIWQCSA-N	261.324	4.414	0	40	CIAB	
Cc1ccc(/C=C/C(=O)N[C@@H]2CCCc3ccccc32)cc1	20455264	ZFRWZYHFUFWKIC-JKIKYLSZSA-N	291.394	4.202	0	40	CIAB	
O=C(Nc1cccc2ccccc12)c1cc(F)ccc1F	22561442	BRDUSAKAKDXVTA-UHFFFAOYSA-N	283.277	4.370	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(C)c(C)s2)c(C)c1	32975894	MLHTUURKIAKJEO-UHFFFAOYSA-N	259.374	4.234	0	40	CIAB	
COc1ccccc1O[C@@H](C)c1nc2c(C)cccc2[nH]1	33004170	DDINADNNQRXBNM-LBPRGKRZSA-N	282.343	4.020	0	40	CIAB	
CN(CC12CC3CC(CC(C3)C1)C2)C(=O)C[C@@H]1C=CCC1	40007832	CBKIYEWZLSTZDK-DGTBMVLOSA-N	287.447	4.018	0	40	CIAB	
Cc1ccc(CN(C(=O)c2cc3ccccc3[nH]2)C(C)C)o1	47424036	QPHNDZRMCFNBNX-UHFFFAOYSA-N	296.370	4.120	0	40	CIAB	
Cc1ccc(-c2nc3ccc(C(C)C)cc3c(=O)[nH]2)cc1	60797413	PWOULMPUNOWYDP-UHFFFAOYSA-N	278.355	4.022	0	40	CIAB	
COC[C@H](C)Oc1ccc2cc(Br)ccc2c1	70376212	AVFKZJVHGPYXMX-JTQLQIEISA-N	295.176	4.016	0	40	CIAB	
CCOc1ccc(Br)c2ccccc12	71256582	WCCMJOJYAZRKFT-UHFFFAOYSA-N	251.123	4.001	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)CCc2ccccc2)cc1	78457683	ISYNEFDNMXHCAU-HNNXBMFYSA-N	281.399	4.059	0	40	CIAB	
CC/C=C\C[C@@H](/C=C/C=C\CCCCCC(=O)O)OO	100104443	QGFJJRVMZCFGTD-FYXZBIJLSA-N	282.380	4.348	0	40	CIAB	
Cc1cc(C)c(C(=O)N[C@H]2CCCc3ccccc32)cc1C	225646416	FAUWKVCCTCZBGG-IBGZPJMESA-N	293.410	4.419	0	40	CIAB	
COC(=O)C(C)(C)N1c2c(C)cccc2[C@H](C)CC1(C)C	260616371	JJGYRHUOKZNFEE-CYBMUJFWSA-N	289.419	4.039	0	40	CIAB	
CC[C@H](C(=O)c1ccc(C(=O)OC)cc1C)c1ccccc1	575362331	GJSFGASRZQWZKT-INIZCTEOSA-N	296.366	4.158	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)/C=C/c1ccc(F)cc1	512643	HSQJRZMSPZLURK-JXMROGBWSA-N	289.737	4.439	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cccc(Cl)c2Cl)cc1	578023	PJCZBOQQTSTOBS-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
COc1ccc(C2(c3ccc(O)cc3)CCCC2)cc1	1467686	RHOOQNIJCNPQOM-UHFFFAOYSA-N	268.356	4.261	0	40	CIAB	
CN(C)CCCN1CCC2(CCC(C(C)(C)C)CC2)CC1	1692152	LZRGRPBCRMPSBY-UHFFFAOYSA-N	294.527	4.257	0	40	CIAB	in-vitro
Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1Cl	5795296	BBOCAURSHDULLJ-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CC[C@@H](C)[C@@H](C(=O)NCc1ccccc1F)c1ccccc1	7754458	FSBYTNBBJBBLCQ-RDTXWAMCSA-N	299.389	4.272	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(Cl)ccc2F)cc1	7944176	JTOWHVYYEGLADU-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2ccc(N3CCCC3)cc2)c1	10429565	WGJZKCPOQRIFQX-UHFFFAOYSA-N	294.398	4.156	0	40	CIAB	
Cc1ccc(NC(=O)c2ccccc2-c2ccccc2)nc1	12462472	ORPHGTAZPQLYSV-UHFFFAOYSA-N	288.350	4.309	0	40	CIAB	
O=C(/C=C/c1ccco1)Nc1cc(Cl)cc2cccnc12	12545370	XLICEKVGYTWVBC-AATRIKPKSA-N	298.729	4.133	0	40	CIAB	
Cc1ccc(/C=C/C(=O)N[C@H](C)c2cc3ccccc3o2)o1	12924802	OGNUBLYYDGVISH-WTNCMQEWSA-N	295.338	4.225	0	40	CIAB	
CC[C@@H](C)c1ccc(NC(=O)N2CCC(C)CC2)cc1	13325354	NQLCLKUJONXDFY-CQSZACIVSA-N	274.408	4.464	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)c1ccc(Cl)cc1F	14200420	AHZJJUOVMDXKKH-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
C[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCCCCC1	20238518	MEXUYASJHPZITQ-GFCCVEGCSA-N	297.851	4.223	0	40	CIAB	
CN(C(=O)c1ccc(Cl)cc1Cl)C1CCCC1	20493739	GLASOBMTNHJWMT-UHFFFAOYSA-N	272.175	4.008	0	40	CIAB	
COc1ccc(-c2cc(SC)nn2-c2ccccc2)cc1	26897239	MZDJMWBCKPGBAL-UHFFFAOYSA-N	296.395	4.270	0	40	CIAB	
CC(=O)Nc1cccc([C@@H](C)NCc2ccc(C)cc2C)c1	28924863	XMAVRVRFACFGJQ-OAHLLOKOSA-N	296.414	4.113	0	40	CIAB	
C[C@H](NCC[C@H]1CCCO1)c1ccc2ccccc2c1	38095458	ZLFKVPNSTQOQNM-KBXCAEBGSA-N	269.388	4.060	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)N[C@H](C)c1ccccc1	40097804	NUKBSVQJXIEYNI-GFCCVEGCSA-N	272.323	4.017	0	40	CIAB	
CN(Cc1nc2ccccc2s1)C1CCCCC1	40161796	BALBKNXTXBXNOS-UHFFFAOYSA-N	260.406	4.061	0	40	CIAB	
CC(C)(C)c1ccc(-c2nc(-c3cccc(O)c3)n[nH]2)cc1	40174421	MZIYQQNOPLVCQF-UHFFFAOYSA-N	293.370	4.142	0	40	CIAB	
Oc1c(Br)cnc2c(Cl)cc(Cl)cc12	41702165	ZPJRPRQGACPRGJ-UHFFFAOYSA-N	292.947	4.010	0	40	CIAB	
CC(C)(C)c1cc(Cl)ccc1OCC[C@@H]1CCCNC1	42771033	YDNZESLITDQYEF-ZDUSSCGKSA-N	295.854	4.406	0	40	CIAB	
Cc1nc(Nc2ccccc2)ccc1[C@@H](N)c1ccccc1	72224367	FNRSONQNSSKJMZ-IBGZPJMESA-N	289.382	4.182	0	40	CIAB	
CC(C)CCNC(=O)CCc1c(Cl)cccc1Cl	225351725	SDKCBDPVHYFDMW-UHFFFAOYSA-N	288.218	4.088	0	40	CIAB	
CC[C@H](NC(=O)c1cc(C)c(C)cc1C)c1ccccc1	225646685	DTCKCUWVIJINTN-SFHVURJKSA-N	281.399	4.493	0	40	CIAB	
Clc1cccc(-c2nc3cnccc3o2)c1Cl	226281462	QQXBZUWPDDTZOM-UHFFFAOYSA-N	265.099	4.197	0	40	CIAB	
CCCN1C(=O)/C(=C\c2ccc(C)s2)c2ccccc21	409109974	OVTHYPSJVXYLHI-PTNGSMBKSA-N	283.396	4.354	0	40	CIAB	
O=[N+]([O-])/C=C/c1ccc2c(ccn2Cc2cccc(F)c2)c1	409238275	DBBOPTPXPFCDSC-RMKNXTFCSA-N	296.301	4.076	0	40	CIAB	
Cc1ccc(-c2cc(C)c(Br)cn2)cc1	536954102	NKRANXOBKWKGJN-UHFFFAOYSA-N	262.150	4.128	0	40	CIAB	
Nc1ccccc1Oc1c(F)cc(C(F)(F)F)cc1F	1504250512	YBQHWTVSKPBSEJ-UHFFFAOYSA-N	289.203	4.358	0	40	CIAB	
Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nccc3N2)cc1C	4291320	OBUIPHQKIZTUPO-CHWSQXEVSA-N	295.308	4.160	0	40	CIAB	
N=C1NC(c2ccccc2)=C[C@H](c2ccccc2)S1	4408936	DECPAAQMLGSSCC-OAHLLOKOSA-N	266.369	4.040	0	40	CIAB	
CCOc1c(CNC2CCCCC2)cc(Cl)cc1OC	4670852	DFNRKTOWGFCAMO-UHFFFAOYSA-N	297.826	4.170	0	40	CIAB	
O=C(O)CCc1ccc(-c2ccccc2Cl)cc1	5766761	WROMQWDAARAOMP-UHFFFAOYSA-N	260.720	4.024	0	40	CIAB	
O=Cc1ccccc1Oc1ccc(Br)cc1	20079555	YRBZIYHJSQZONN-UHFFFAOYSA-N	277.117	4.054	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)Nc2ccc3c(c2)CCC3)cc1	20366811	VLRXFBVOPFXPGN-AWEZNQCLSA-N	294.398	4.366	0	40	CIAB	
O=C(NCC1(c2ccccc2)CCCC1)C1CCCCC1	21690800	ZUJJWUCSZATQPP-UHFFFAOYSA-N	285.431	4.195	0	40	CIAB	
C[C@H](NC(=O)c1cccs1)c1ccc(C(F)(F)F)cc1	30116419	DNRHDFLMIKERSX-VIFPVBQESA-N	299.317	4.258	0	40	CIAB	
CCSc1ccccc1NC(=O)c1cccc(OC)c1	30862343	YFBSYYMAWGBBBD-UHFFFAOYSA-N	287.384	4.060	0	40	CIAB	
Cc1ccc(C(=O)CC2(CC(=O)O)CCCCC2)cc1C	37364782	UPXBHJQMCFUGKD-UHFFFAOYSA-N	288.387	4.301	0	40	CIAB	
c1ccc(Oc2ccc([C@@H]3CCCCN3)cc2)cc1	71574823	RUNOQPYFFDKKML-KRWDZBQOSA-N	253.345	4.294	0	40	CIAB	
O=C(C1CCC1)N1CCCC[C@H](c2ccc(Cl)cc2)C1	206879157	CFLFXYNWRRSVPF-HNNXBMFYSA-N	291.822	4.236	0	40	CIAB	
CCCCNCc1cc(C)n(C2CCCCC2)c1C	223676850	VLCATPGCKJFIIV-UHFFFAOYSA-N	262.441	4.500	0	40	CIAB	
CNc1cc(C)c2oc(Cc3ccc(Cl)cc3)nc2c1	226271180	UDXJXXKQVQDOFD-UHFFFAOYSA-N	286.762	4.422	0	40	CIAB	
CCNc1cccc(NC(=O)c2cc3ccccc3o2)c1	226285620	CRPBOLYXZIQDIV-UHFFFAOYSA-N	280.327	4.117	0	40	CIAB	
O=C(O)c1ccc(-c2ccccc2)cc1N1CCCCC1	514267373	LGEWBMOBWAEWFR-UHFFFAOYSA-N	281.355	4.042	0	40	CIAB	
CCOc1ccccc1O[C@@H](C1=CO1)c1ccccc1	1570007901	QOJYCDOQAADGJL-QGZVFWFLSA-N	268.312	4.077	0	40	CIAB	
c1ccc2[nH]c(CN3CCC[C@@H](c4nccs4)C3)cc2c1	2037849985	BOQOYHKXRPNECB-CQSZACIVSA-N	297.427	4.004	0	40	CIAB	
O=C(Nc1ccc(F)cc1Cl)c1cc2ccccc2o1	341392	LMIMKMFCRHEHKL-UHFFFAOYSA-N	289.693	4.478	0	40	CIAB	
Cc1ccc2[nH]c(=O)c(CNc3ccc(C)c(C)c3)cc2c1	1262106	UHJQYFIGJFMRFD-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
Oc1ccc(CCCCCc2ccc(O)cc2)cc1	1556080	VEHPPSVZSCLARW-UHFFFAOYSA-N	256.345	4.053	0	40	CIAB	
O=C(CCc1cccc(F)c1)c1cccc(Cl)c1	2517332	TUFZJENLLZUSBT-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
COc1cccc(C(=O)CCc2cc(C)ccc2C)c1	2517528	VFTIMUHLIODJRJ-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
c1cnc2c(Oc3ncnc4sccc34)cccc2c1	3319548	ILPQMLGSVMQSMI-UHFFFAOYSA-N	279.324	4.032	0	40	CIAB	
CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(C)cc1	4103704	RYLMXMYYVOAIRR-IBGZPJMESA-N	292.382	4.001	0	40	CIAB	
O=C(Nc1ccc(F)cc1)Nc1ccc(OC(F)F)cc1	6700016	XDMQPUWSIGMIIE-UHFFFAOYSA-N	296.248	4.071	0	40	CIAB	
C[C@@H](NC(=O)c1ccc2c(c1)CCCC2)c1cccs1	8133169	GHKINOHTNJSURW-GFCCVEGCSA-N	285.412	4.118	0	40	CIAB	
Cc1ccc2c(CC(=O)NC3CCCCC3)coc2c1C	8202192	GDZAYUKZVWDQCO-UHFFFAOYSA-N	285.387	4.041	0	40	CIAB	
O=C(CCC(=O)c1cccs1)Nc1cccc(Cl)c1	8287437	XTJMZAWTUFOWKW-UHFFFAOYSA-N	293.775	4.003	0	40	CIAB	
C[C@@H](NC(=O)c1cc2c(F)cccc2s1)c1ccco1	10218533	XOJUPBAOPPPFNG-SECBINFHSA-N	289.331	4.124	0	40	CIAB	
COc1ccc(-c2csc(-c3cccc(N)c3)n2)cc1C	11632132	MFGRDFFTWQMKIM-UHFFFAOYSA-N	296.395	4.376	0	40	CIAB	
C[C@H](c1ccc(F)cc1)N(C)c1ncnc2sccc12	12953147	GYPRIZURPDVPTH-SNVBAGLBSA-N	287.363	4.028	0	40	CIAB	
CC[C@H](Oc1ccccc1C)C(=O)Nc1cc(C)cc(C)c1	13994626	RCPHQUHRHROJQJ-KRWDZBQOSA-N	297.398	4.408	0	40	CIAB	
O=C1Nc2cc(Cl)ccc2Oc2cc(Cl)ccc21	15107729	MDZJVBOKIOULBF-UHFFFAOYSA-N	280.110	4.351	0	40	CIAB	
COc1ccc(-c2c(-c3ccccc3)nc3n2CCC3)cc1	16956268	SOBRVXLCJUQVOC-UHFFFAOYSA-N	290.366	4.172	0	40	CIAB	
CC[C@@H](NC(=O)[C@H](C)Oc1cccc(C)c1)c1ccccc1	22526111	ZOTADBRSADOZJO-MAUKXSAKSA-N	297.398	4.030	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(-c2ccc(F)cc2)s1)C1CC1	23040407	NXWCLJVXWJYQSE-SNVBAGLBSA-N	289.375	4.083	0	40	CIAB	
C[C@H](NC(=O)C[C@H]1C=CCC1)c1ccc2c(c1)CCCC2	23954822	ITXQDHGYXKPSOG-GJZGRUSLSA-N	283.415	4.099	0	40	CIAB	
Clc1ccc(-c2ccc(CNc3ncccn3)o2)cc1	32534285	FFFQOSZFAGKHBT-UHFFFAOYSA-N	285.734	4.002	0	40	CIAB	
CN(Cc1cscn1)Cc1ccc(Cl)cc1Cl	48368090	DAGMYZWBMQKGSL-UHFFFAOYSA-N	287.215	4.082	0	40	CIAB	
Nc1nc(-c2ccc(F)cc2)cc(-c2ccccc2Cl)n1	71977673	GEKNUIUASJBVDH-UHFFFAOYSA-N	299.736	4.185	0	40	CIAB	
CCN1CCCC[C@@H]1c1cccnc1OCc1ccccc1	72212095	GPZHCHPMSUGOBY-GOSISDBHSA-N	296.414	4.208	0	40	CIAB	
Cc1cc([C@H]2CCCN2C(=O)OC(C)(C)C)c[nH]c1=S	72218258	DBVBFTOTSIKYSA-GFCCVEGCSA-N	294.420	4.125	0	40	CIAB	
Cc1nc(Br)ccc1SC(C)(C)C	72224010	BANYFJFSWLEORY-UHFFFAOYSA-N	260.200	4.043	0	40	CIAB	
Cc1ccc(C(=O)c2cccc(F)c2Cl)cc1F	95916953	QBHVDQOFBBUORI-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Nc1nc(-c2cc3ccccc3o2)cc(-c2cccs2)n1	96136984	ARXSIIHKTLCYSX-UHFFFAOYSA-N	293.351	4.201	0	40	CIAB	
COC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2	100495879	HTEDSIKOCHFGBH-QAQJPARQSA-N	284.399	4.006	0	40	CIAB	
C[C@H](NC(=O)CCCc1cccs1)[C@@H]1C[C@H]2CC[C@H]1C2	108924772	HDOBXSILQFAEFC-YXWQFLTLSA-N	291.460	4.012	0	40	CIAB	
CC[C@H](NC(=O)C1CCCC1)c1ccc(C)c(C)c1	224017307	HXWPLHIGIFKKDA-INIZCTEOSA-N	259.393	4.061	0	40	CIAB	
CCn1c(SC(=O)c2ccc(C)cc2)nc2ccccc21	408692594	QFRWOEOAAWYMPT-UHFFFAOYSA-N	296.395	4.297	0	40	CIAB	
O=C(Nc1ccc(F)cc1F)c1cccc2ccccc12	326755	DITKYDHFUCZCKN-UHFFFAOYSA-N	283.277	4.370	0	40	CIAB	
O=C(Cc1cccc2ccccc12)Nc1ccc(F)cc1	361916	RCSMGJGHPRFRNM-UHFFFAOYSA-N	279.314	4.160	0	40	CIAB	
CCc1nc(N2CCC[C@H](C)C2)c2oc3ccccc3c2n1	537214	KKDYLHGEMMJKFV-LBPRGKRZSA-N	295.386	4.175	0	40	CIAB	
COc1ccc(NCc2ccc(F)cc2)cc1Cl	571456	TWMCQESGMHDKAH-UHFFFAOYSA-N	265.715	4.100	0	40	CIAB	
COc1ccc(Oc2cc(C)c3ccccc3n2)cc1	1389622	COEGXHSYEOXWIM-UHFFFAOYSA-N	265.312	4.344	0	40	CIAB	
c1ccc(SCCCN2CCc3ccccc3C2)cc1	2191176	MDMGQQHMPOPIQV-UHFFFAOYSA-N	283.440	4.227	0	40	CIAB	
Cc1cccc(NC(=O)[C@]23CC[C@](C)(C(=O)C2)C3(C)C)c1C	2881739	SPUVFAOYWLVLTQ-MOPGFXCFSA-N	299.414	4.027	0	40	CIAB	
Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)c(Cl)c1	3456116	DOEVANKZEINBJO-UHFFFAOYSA-N	298.773	4.311	0	40	CIAB	
CC[C@H](C)NCc1ccccc1OCc1ccccc1	5907947	SRHLIZWKRYFIJA-HNNXBMFYSA-N	269.388	4.154	0	40	CIAB	
Cc1ccc(C)c(NC(=O)Cn2c(C)cc3ccccc32)c1	6266557	NLWOFKYACMCXOB-UHFFFAOYSA-N	292.382	4.205	0	40	CIAB	
Cc1[nH]c2ccccc2c1-c1csc(N2CCCC2)n1	9154361	DPFBJRDRUDSRBY-UHFFFAOYSA-N	283.400	4.200	0	40	CIAB	
CSc1cccc(NC(=O)N[C@@H](C)c2ccccc2)c1	13320051	DWGKKTIEGGDDGM-LBPRGKRZSA-N	286.400	4.291	0	40	CIAB	
COc1c(C)cccc1C(=O)Nc1c(C)cc(C)cc1C	14258258	JUQORHKOAVIYMA-UHFFFAOYSA-N	283.371	4.181	0	40	CIAB	
Nc1ccccc1[C@H]1O[C@@H]2CCCC[C@@H]2c2sccc21	14987515	VBTAIIORPJWNIB-APHBMKBZSA-N	285.412	4.476	0	40	CIAB	
Cc1cc(C)c(NC(=O)NC2CCCCC2)c(Cl)c1	16267588	BMLWUXAJVQIFQM-UHFFFAOYSA-N	280.799	4.411	0	40	CIAB	
COc1cccc(COc2cccc(Br)c2)c1	19806504	DPQWNCQUIXGPSW-UHFFFAOYSA-N	293.160	4.037	0	40	CIAB	
Fc1ccc(CNc2ccc(F)cc2Br)cc1	20430639	WAAXSXIFUXJQSZ-UHFFFAOYSA-N	298.130	4.339	0	40	CIAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)Nc1ccc(Cl)cc1F	20569808	HNXPZZRYXPKYOJ-NXEZZACHSA-N	284.762	4.274	0	40	CIAB	
Cc1ccc([C@@H](C)N[C@@H](C)CCc2ccco2)cc1	21797752	SOZJHSAGRRZPDQ-LSDHHAIUSA-N	257.377	4.260	0	40	CIAB	
CCCc1ccc([C@H](NC(=O)C2CC2)c2cccs2)cc1	24647850	IQYDYHBDBWCLAI-KRWDZBQOSA-N	299.439	4.316	0	40	CIAB	
Cc1ccc(-n2ccnc2SCc2ccncc2)cc1C	32931613	YMWQKKVJNQYXHX-UHFFFAOYSA-N	295.411	4.176	0	40	CIAB	
Cc1ccccc1NC(=O)c1c(C)noc1-c1ccccc1	35671401	JLAWWIUQUAQUEP-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
CCc1ccc(NC(=O)C(C)(C)c2ccccc2)cc1	36226602	YRYCTNANMLCPGH-UHFFFAOYSA-N	267.372	4.165	0	40	CIAB	
Cc1cc(Nc2ccccc2C(=O)O)c2cccc(F)c2n1	78401623	MEMMRIZOMADQTL-UHFFFAOYSA-N	296.301	4.124	0	40	CIAB	
CSc1ccc(C(=O)c2c(F)cc(F)cc2F)cc1	89064316	AHMCWKWCUGZCJO-UHFFFAOYSA-N	282.286	4.057	0	40	CIAB	
Fc1cnc(Cl)nc1Nc1ccc(C(F)(F)F)cc1	91655134	BZHSRBACKGCGKA-UHFFFAOYSA-N	291.635	4.032	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)COCc1ccccc1	382701753	OYRJCOZKYTWLHF-UHFFFAOYSA-N	274.747	4.048	0	40	CIAB	
O=c1c(Cl)coc2cc(OCc3ccccc3)ccc12	149778	VNNWUHYWWKJZQE-UHFFFAOYSA-N	286.714	4.025	0	40	CIAB	
COc1ccc2[nH]c3c(c2c1)CCN[C@H]3[C@H]1CC=C(C)CC1	386493	CBURKUOQISWBOD-UGSOOPFHSA-N	296.414	4.110	0	40	CIAB	biogenic
Cc1c(Cl)cccc1NC(=S)N1CCC[C@H](C)C1	477856	XRIJGJBDJOOCPZ-JTQLQIEISA-N	282.840	4.077	0	40	CIAB	
O=C(/C=C/c1cccs1)Nc1ccccc1Cl	511783	OQLVLLWYRWIBFV-BQYQJAHWSA-N	263.749	4.053	0	40	CIAB	
CC[C@]1(O)CC[C@@H](c2ccccc2)c2ccccc21	3847804	HNIDHVIGGDRRHP-YJBOKZPZSA-N	252.357	4.210	0	40	CIAB	biogenic
CC(C)(C)c1ccc(C(=O)c2cc(F)cc(F)c2)cc1	4242248	GOVJMAJPDAHZEG-UHFFFAOYSA-N	274.310	4.493	0	40	CIAB	
C[C@H]1[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H](C)C1(C)O	4368779	PPULLACTYCCYOK-AIVWAMIVSA-N	295.426	4.095	0	40	CIAB	
CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(C)ccc12	5561605	KMTUHBYPYWRVIJ-MRXNPFEDSA-N	299.462	4.466	0	40	CIAB	
CC(C)CCNC(=O)/C=C/c1ccc(Cl)cc1Cl	5907395	LLRSDATXVGUCIG-GQCTYLIASA-N	286.202	4.169	0	40	CIAB	
C[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1)c1cccs1	6220450	RBWLIAPWQFYVEG-OALRPVAKSA-N	291.803	4.292	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)CSCc1ccccc1	6310773	JMUMFWZQGDNGRS-OAHLLOKOSA-N	293.476	4.252	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](c2cccs2)C(C)C)cc1C	7078238	BGUOVYYIGFKLOT-INIZCTEOSA-N	287.428	4.492	0	40	CIAB	
COc1ccc(CNCc2c(Cl)cccc2Cl)cc1	7538340	FPDMITKWZXZMOF-UHFFFAOYSA-N	296.197	4.292	0	40	CIAB	
Cc1ccc(-c2cn3nc(CC(C)C)sc3n2)cc1C	7995006	KBRCXPUUQQEMFU-UHFFFAOYSA-N	285.416	4.273	0	40	CIAB	
Cc1cccc(NC(=O)CCc2ccccc2F)c1C	8266931	QXMBNJGRUZZBDE-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
CC[C@H]1CCCCN1c1ccc(C(F)(F)F)cc1N	8702538	XSMQCEWYJRYLGT-NSHDSACASA-N	272.314	4.057	0	40	CIAB	
CCC(=O)N(C)[C@@H](c1ccccc1)c1c[nH]c2ccccc12	15670869	DAVDMYKNYBLFRA-IBGZPJMESA-N	292.382	4.126	0	40	CIAB	
CCc1ccc(OCCNCc2ccccc2Cl)cc1	19737604	CIOHBDSMNXHDNM-UHFFFAOYSA-N	289.806	4.071	0	40	CIAB	
Cc1ccc(OCCNc2cccc(C)c2C)cc1C	19737964	KYKOVJZTXLXHAG-UHFFFAOYSA-N	269.388	4.411	0	40	CIAB	
Fc1cccc(COc2ccc(Br)cc2)c1	19806499	LFLCXHIYMAVYAX-UHFFFAOYSA-N	281.124	4.167	0	40	CIAB	
C[C@@H](NCc1ccccc1)c1ccc(Br)cc1	19899478	OARFDXOHFLKLRO-GFCCVEGCSA-N	290.204	4.300	0	40	CIAB	
CC(C)c1ccc([C@@H](C)NC(=O)c2ccccc2)cc1	28574625	VZGJWCMFFMQHKE-CQSZACIVSA-N	267.372	4.301	0	40	CIAB	
O[C@@H](c1ccc(Br)cc1)C1CCCCC1	32116308	XKFJSRHMJKPHGG-CYBMUJFWSA-N	269.182	4.063	0	40	CIAB	
CCc1ccc([C@H](NC(=O)C2CC2)c2cccc(F)c2)cc1	32738395	RSOJYJFEBPOXFN-SFHVURJKSA-N	297.373	4.004	0	40	CIAB	
CC[C@@H](C(=O)c1ccc(F)cc1F)c1ccccc1	37354607	HZRGJRGSCUNCJX-CYBMUJFWSA-N	260.283	4.341	0	40	CIAB	
Cc1csc(SCCCOc2ccccc2)n1	48643546	ZAVCYQZGYZUKKS-UHFFFAOYSA-N	265.403	4.013	0	40	CIAB	
Cc1cccc2nc(Nc3nc4ccc(N)cc4s3)oc12	57352646	BRTZKNZVMLJHHF-UHFFFAOYSA-N	296.355	4.072	0	40	CIAB	
CCn1ccc2cc(NC(=O)/C=C/c3ccsc3)ccc21	58016190	LPWJVRKKDLQIDY-ZZXKWVIFSA-N	296.395	4.375	0	40	CIAB	
CCCCC[C@@H](C)NC(=O)NCCSc1ccccc1	71793378	QFPJHNHDFDVBJT-CQSZACIVSA-N	294.464	4.047	0	40	CIAB	
CC(C)CNc1ccc([C@H]2CCCCN2CC(C)C)cn1	72213337	ZHHHXKJFTRZKNI-QGZVFWFLSA-N	289.467	4.333	0	40	CIAB	
CCCN1CCC[C@H]1c1cccnc1SC(C)C	72217543	NLSHNIWLKQEJFO-AWEZNQCLSA-N	264.438	4.129	0	40	CIAB	
Fc1ccc(CN(CCc2cccc(F)c2)C2CC2)cc1	78704886	YAVVJDNUCRNNOD-UHFFFAOYSA-N	287.353	4.172	0	40	CIAB	
COc1cc(C=O)c(Cl)cc1OCc1ccccc1C	95094968	PSFCFZPSKZRDJC-UHFFFAOYSA-N	290.746	4.049	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1F)Nc1ccc(Cl)cc1	225341697	SXUWLEIUJAWJCQ-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
Nc1ccc([C@H](O)c2ccc(-c3ccccc3)cc2)cc1	226293546	LRVOBFMBKAQLAX-LJQANCHMSA-N	275.351	4.018	0	40	CIAB	
CC(C)c1[nH]c2c(Cl)cccc2c(=O)c1C(C)C	685938331	HXGLTMQACGHNKC-UHFFFAOYSA-N	263.768	4.428	0	40	CIAB	
O=C(Nc1nccs1)c1ccc(C2CCCCC2)cc1	42806	JOMVFLHHZYNKMX-UHFFFAOYSA-N	286.400	4.443	0	40	CIAB	
COc1ccc([C@@H]2C[C@@]2(C)c2ccc(OC)cc2)cc1	270790	CRYVRIAEQYKJHB-ROUUACIJSA-N	268.356	4.149	0	40	CIAB	
O=C(Oc1ccc2ccccc2c1Cl)N1CCCC1	811843	NOAMCZXEXCJACJ-UHFFFAOYSA-N	275.735	4.088	0	40	CIAB	
Fc1ccc(C(=S)Nc2ccccc2Cl)cc1	1682941	FUXAPUBLPSKXPC-UHFFFAOYSA-N	265.740	4.267	0	40	CIAB	
COc1ccccc1Oc1ncnc2c1oc1ccccc12	3282441	LMTDNLCVCTWBPC-UHFFFAOYSA-N	292.294	4.177	0	40	CIAB	
N[C@@H](CCCc1ccccc1)c1ccc2c(c1)CCCO2	4063854	ULWCTBBMVRCBSH-SFHVURJKSA-N	281.399	4.034	0	40	CIAB	biogenic
CC(C)C[C@@H](C)N(C(=S)S)[C@H](C)CC(C)C	4801817	UXFUHNOIWRYWKH-VXGBXAGGSA-N	261.500	4.372	0	40	CIAB	
CCNc1ccc2oc(-c3ccc(F)cc3)nc2c1	5139769	AWAAHDPOYMRMOQ-UHFFFAOYSA-N	256.280	4.066	0	40	CIAB	
C[C@@H](NCc1ccc(Br)cc1)c1ccccc1	5954502	KLNKNATWEARTSH-GFCCVEGCSA-N	290.204	4.300	0	40	CIAB	
O=C(Nc1cccc(F)c1)c1cc2cc(Cl)ccc2o1	8007526	RGNLHOIHMJZKFX-UHFFFAOYSA-N	289.693	4.478	0	40	CIAB	
O=C(/C=C/c1ccccc1F)N1CCC[C@@H]1c1ccccc1	9956284	UAPWBEHXZSMIGE-QFQMRYFISA-N	295.357	4.203	0	40	CIAB	
O=C(O)[C@H](Oc1ccc(Cl)c(Cl)c1)c1ccccc1	11798774	CAZXRHGXWHLFSR-CYBMUJFWSA-N	297.137	4.198	0	40	CIAB	
Nc1ccc(N2CCCc3ccccc32)c(Cl)c1	20351927	PJPXKUPFCQTEMY-UHFFFAOYSA-N	258.752	4.007	0	40	CIAB	
CN(C)c1nc(-c2cc3cc(Cl)ccc3o2)cs1	25317721	JMIKJSIPVNTILO-UHFFFAOYSA-N	278.764	4.276	0	40	CIAB	
COc1ccc(CC(=O)c2c[nH]c3cc(Cl)ccc23)cc1	37367940	AELQVXVBQDWTQK-UHFFFAOYSA-N	299.757	4.255	0	40	CIAB	
O[C@H](c1ccc(Cl)c(Cl)c1)c1cccs1	40247521	WFWINVGJJJHGTD-LLVKDONJSA-N	259.157	4.137	0	40	CIAB	
C[C@@H](Oc1cccc2ccccc12)C(=O)N(C)C1CCCC1	44904928	BQEQFOUATBOSRA-CQSZACIVSA-N	297.398	4.008	0	40	CIAB	
CCC[C@H](NC(=O)N(C)Cc1ccccc1)c1ccccc1	45568375	GVLCHJQUWLTTIT-SFHVURJKSA-N	296.414	4.369	0	40	CIAB	
Cc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1	72211262	VHLUWTBKMZIZCC-SFHVURJKSA-N	266.388	4.117	0	40	CIAB	
O=C(c1cccc(Cl)c1)c1ccnc2ccccc12	83308033	LOPCFPVOVNKXEY-UHFFFAOYSA-N	267.715	4.119	0	40	CIAB	
Cc1cc(C)c(C(=O)c2ccc(Cl)cc2)cc1C	86493982	LNBFERVUODMSNY-UHFFFAOYSA-N	258.748	4.496	0	40	CIAB	
COc1cc(Cl)cc2c(Cl)cc(Cl)nc12	95098213	IMCKPMMLVNRPJJ-UHFFFAOYSA-N	262.523	4.204	0	40	CIAB	
CCOc1ccccc1C(=O)c1cccc(Cl)c1C	95916365	VNBKLRLOHGHKSO-UHFFFAOYSA-N	274.747	4.278	0	40	CIAB	
FC(F)(F)SCCCNCc1ccc(Cl)cc1	95918367	PLRYISTZXUOPNL-UHFFFAOYSA-N	283.746	4.073	0	40	CIAB	
CC[C@@H](C)N(C(=O)c1cc(F)ccc1C)[C@H](C)CC	95997617	GLVALLXMHXTDBC-CHWSQXEVSA-N	265.372	4.173	0	40	CIAB	
Cc1nnc(-c2cccc(N[C@H](C)c3cccc(F)c3)c2)o1	97232158	MYIMIDUUIIQNOV-LLVKDONJSA-N	297.333	4.357	0	40	CIAB	
CC[C@H](C)N(C(=O)[C@H]1C[C@@H]1c1ccccc1)[C@H](C)CC	102588934	ABQNAAQLVWCJSU-WTTBNOFXSA-N	273.420	4.216	0	40	CIAB	
CCC(CC)C(=O)c1ccc(Br)cc1F	166081474	CNKFUPYAMKKNSM-UHFFFAOYSA-N	273.145	4.207	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)CCc2ccc(C)c(C)c2)cc1	223358915	ZHOYOTCSVCMJQV-KRWDZBQOSA-N	295.426	4.422	0	40	CIAB	
ClC1(Cl)[C@@H]2[C@@H]3[C@H]4[C@@H]5C[C@@H]5[C@@H]([C@@H]3C3(CC3)[C@@H]21)C41CC1	254730545	URSGRYIEODZBQM-INCXFHAMSA-N	281.226	4.108	0	40	CIAB	biogenic,in-vitro
CCCc1sc(NC(C)=O)nc1-c1cc(C)ccc1C	408821950	AQNVVLMWTHWHAX-UHFFFAOYSA-N	288.416	4.338	0	40	CIAB	
CC1CCN(c2cc(C(C)C)c3cccc(N)c3n2)CC1	685938579	WOTNPIQJJKHPOW-UHFFFAOYSA-N	283.419	4.177	0	40	CIAB	
COc1ccc([C@H]2C[C@]2(C)c2ccc(OC)cc2)cc1	270794	CRYVRIAEQYKJHB-QZTJIDSGSA-N	268.356	4.149	0	40	CIAB	
Cc1cc(=O)oc2c(C)c3oc4c(c3cc12)CCCC4	489069	DRQUHBPMDJKRFI-UHFFFAOYSA-N	268.312	4.035	0	40	CIAB	biogenic
Cc1nc(SCCc2ccccc2)nc2ccccc12	520777	OWXLDAATULKEOW-UHFFFAOYSA-N	280.396	4.273	0	40	CIAB	
O=C(NC1CCCCCC1)C1(c2ccccc2)CCCC1	2512705	XKAKTGZEPBRAKO-UHFFFAOYSA-N	285.431	4.337	0	40	CIAB	
FC(F)(F)c1nnc(-c2ccc(-c3ccccc3)cc2)o1	2566380	VPLXDSPZOPBAEA-UHFFFAOYSA-N	290.244	4.422	0	40	CIAB	
Cc1sc(-n2cccc2)c(C(=O)O)c1-c1ccccc1	3844214	JUZLNSOSHUXHJQ-UHFFFAOYSA-N	283.352	4.212	0	40	CIAB	biogenic
CCCCCC(=O)OCCCCOC(=O)CCCCC	4410479	QHBWOETXANVQER-UHFFFAOYSA-N	286.412	4.014	0	40	CIAB	
O=C(Nc1ccccc1)O[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12	4602430	BSSGYMIQTPTXKN-YMILTQATSA-N	271.360	4.060	0	40	CIAB	
CC[C@]12C=CCN(CCc3c([nH]c4ccccc34)/C=C\1)C2	6002484	MSGYVJRBNLKUPF-POGDKVGISA-N	278.399	4.005	0	40	CIAB	
O=C(Nc1ccccc1Sc1ccccc1)C1CC1	6530042	TVMHRFBTROHFRE-UHFFFAOYSA-N	269.369	4.186	0	40	CIAB	
O=C1C[C@@H](c2c(F)cccc2Cl)c2sccc2N1	12428384	OQAOGYQDLNPPRS-ZETCQYMHSA-N	281.739	4.015	0	40	CIAB	
CC[C@H](Oc1ccccc1C)C(=O)Nc1cc(C)ccc1C	13994631	IIWWOECMADSZCB-KRWDZBQOSA-N	297.398	4.408	0	40	CIAB	
CSc1cccc(NC(=O)C2(c3ccccc3)CC2)c1	14077313	HAPMSHCDMVUOHF-UHFFFAOYSA-N	283.396	4.079	0	40	CIAB	
CCOc1ccccc1Oc1ccc(N)cc1Cl	14630035	GOYRMWIGAQIACB-UHFFFAOYSA-N	263.724	4.113	0	40	CIAB	
CC(=O)c1ccc(NC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)cc1	16467386	CMVAXVDVVREIPX-JKSUJKDBSA-N	285.387	4.066	0	40	CIAB	
CCOc1ccc(NC(=O)Nc2cccc(CC)c2)cc1	17009281	RBMPERZXQYXFAX-UHFFFAOYSA-N	284.359	4.292	0	40	CIAB	
Cc1ccc2c(c1)CCCN2C(=O)c1cc2ccccc2[nH]1	40159956	DUBOKMFZQIDYRH-UHFFFAOYSA-N	290.366	4.069	0	40	CIAB	
CCCCCC[C@H](CN1CCCCC1)N1CCCCC1	43755000	MJFIZKJWBVWOJX-GOSISDBHSA-N	280.500	4.297	0	40	CIAB	
CCOc1ccc(NC(=O)Nc2ccc(CC)cc2)cc1	44844771	TZUHQGXQUAXVPZ-UHFFFAOYSA-N	284.359	4.292	0	40	CIAB	
CCC[C@@H](Nc1nc(C)cc(C)n1)c1cccs1	49546008	VUCKTPLHGKFGRP-GFCCVEGCSA-N	261.394	4.108	0	40	CIAB	
Cc1cc(C)c2nccc(Oc3cccc(N)c3)c2c1	64875324	XYVDUMJXSUQRLZ-UHFFFAOYSA-N	264.328	4.226	0	40	CIAB	
Cc1ccc(F)c(NC(=S)Nc2ccc(F)c(C)c2)c1	71325952	XHOFVGSVDDNKIY-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
Cc1cc([C@@H]2CCCN2Cc2ccccc2)cnc1Cl	72217769	ZRBIABILMSOCCP-INIZCTEOSA-N	286.806	4.381	0	40	CIAB	
Cc1ccc(C)c(C(=O)c2ccnc3ccccc23)c1	83308947	IOMCTIBQAFEENH-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
FC(F)(F)c1c(OCc2ccccc2)ccnc1Cl	95629127	VQMBMVNNRFKZNN-UHFFFAOYSA-N	287.668	4.333	0	40	CIAB	
CCOc1ccc(NC(=O)CCc2ccc(C)c(C)c2)cc1	225622710	PHEYDXRJDCVAAE-UHFFFAOYSA-N	297.398	4.273	0	40	CIAB	
CNc1ccc2nc(-c3ccccc3Cl)oc2c1	226270841	IIHDUTAMJVEIND-UHFFFAOYSA-N	258.708	4.190	0	40	CIAB	
Cc1ccccc1C(=O)N[C@H](C)Cc1cc2ccccc2o1	244969175	HCOGTCDUWNFIBS-CQSZACIVSA-N	293.366	4.102	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1cc(F)cc(OC)c1	394703219	BUJNBCIZIRLTNO-LLVKDONJSA-N	252.329	4.233	0	40	CIAB	
CC(C)(C)Oc1cccc(C(=O)OCc2ccccc2)c1	725327985	BNULGFDCTMCALU-UHFFFAOYSA-N	284.355	4.221	0	40	CIAB	
Cc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1	235671	NBBZFRCZVJXXHT-UHFFFAOYSA-N	277.323	4.106	0	40	CIAB	
Cc1cccc(-c2nnc(SCc3ccccc3)o2)c1	411640	WOBDITFXXDFSMS-UHFFFAOYSA-N	282.368	4.337	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](C(=O)Nc2cccc(F)c2C)C1(C)C	1425376	HGFCECSWDKNXCJ-DOMZBBRYSA-N	275.367	4.311	0	40	CIAB	
Fc1cc(F)c2c(c1)Nc1cc(F)cc(F)c1S2	1595355	MOZUXMWDPVZJMP-UHFFFAOYSA-N	271.238	4.451	0	40	CIAB	
Cc1cccc(-c2cc3ccccc3c(Cl)n2)n1	1610833	XIPNRMQKMCIDTD-UHFFFAOYSA-N	254.720	4.259	0	40	CIAB	
CC(C)Oc1ccc(C(=O)CCCCCCC(=O)O)cc1	2579985	SKYZGFPQNMVFJI-UHFFFAOYSA-N	292.375	4.082	0	40	CIAB	
CC(=O)N[C@@H](C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	3177827	LFJKGKRIMDUSPC-NSHDSACASA-N	291.435	4.184	0	40	CIAB	
COc1cccc(-c2nc(-c3cc(C)n(C)c3C)cs2)c1	3440709	HOZIJVHWAQYUJL-UHFFFAOYSA-N	298.411	4.441	0	40	CIAB	
CN(C(=O)Nc1ccccc1)C12CC3CC(CC(C3)C1)C2	4693874	PUOGPZPIIOJTPY-UHFFFAOYSA-N	284.403	4.119	0	40	CIAB	
COCc1c(C(=O)Nc2ccc(C)cc2)oc2ccccc12	5559768	DETWLPYCJNBANB-UHFFFAOYSA-N	295.338	4.140	0	40	CIAB	
COc1ccc(C(=S)N2CCCCC2)c2ccccc12	8116143	NYCLOWZAHMGCHH-UHFFFAOYSA-N	285.412	4.010	0	40	CIAB	
C[C@H](NC(=O)Cc1cccs1)c1cccc2ccccc12	24041908	RGBWVLVFZGHVBE-ZDUSSCGKSA-N	295.407	4.321	0	40	CIAB	
Cc1cc(OCc2ccccc2)nc(-c2ccccc2)n1	25491438	ZBLCAWPWBJPRTQ-UHFFFAOYSA-N	276.339	4.031	0	40	CIAB	
Cc1nccn1Cc1sc2ccccc2c1Cl	30697869	OJQAGCLAXVWYSL-UHFFFAOYSA-N	262.765	4.108	0	40	CIAB	
N[C@@H](Cc1ccc(Cl)cc1Cl)c1ccc(F)cc1	37533911	HGFULFVZTZODTI-AWEZNQCLSA-N	284.161	4.375	0	40	CIAB	in-vitro
CSCc1nnc(SCc2ccc(C(C)C)cc2)o1	40023666	ITXDUZXQWZRZGC-UHFFFAOYSA-N	294.445	4.348	0	40	CIAB	
OCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1Cl	41127200	ZRRWVALVWBNVHS-UHFFFAOYSA-N	294.137	4.294	0	40	CIAB	
Cc1cc(C(=O)c2ccccc2Br)ccc1F	43210192	SCDYUCXMZXPALW-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
CSc1ccccc1C(=O)c1cccc(Cl)c1	43210223	YHPVUZLXNIZKTP-UHFFFAOYSA-N	262.761	4.293	0	40	CIAB	
CCc1ccc(NC(=O)Nc2cccc(F)c2)cc1	44844804	CIRRASRPVPLHMA-UHFFFAOYSA-N	258.296	4.032	0	40	CIAB	
CC(C)(C)C(=O)c1cc(Br)cc(Cl)c1O	52068553	XXXODFDMPVRFEP-UHFFFAOYSA-N	291.572	4.037	0	40	CIAB	
C[C@H]1CCCN(C(=O)C2(c3cccc(Cl)c3)CC2)CC1	62928212	YODWLAZJGFTJLS-ZDUSSCGKSA-N	291.822	4.020	0	40	CIAB	
CC1CCN(c2ccc(Br)cc2Cl)CC1	95915818	ZCTSHDQOCXWWDI-UHFFFAOYSA-N	288.616	4.339	0	40	CIAB	
CCCN1c2cc(C)c(C=O)cc2C(C)=CC1(C)C	113826220	KBKGDXQMDJFTRY-UHFFFAOYSA-N	257.377	4.219	0	40	CIAB	
CC[C@@H](C)Oc1ccc2c(c1)c(CNC)c(C)n2C(C)C	223760763	WLEIQOBCVDNFLT-CYBMUJFWSA-N	288.435	4.427	0	40	CIAB	
CC(C)C[C@@H](NC(=S)Nc1cccnc1)c1ccccc1	225496189	UHIPMBQMPTZPMA-MRXNPFEDSA-N	299.443	4.155	0	40	CIAB	
CCCCOc1ccc(NC(=O)C(C)(C)OCCC)cc1	225726356	RMJIVLIVXOWOFZ-UHFFFAOYSA-N	293.407	4.009	0	40	CIAB	
Cc1cc(C=O)cc2c1N(C(C)C)C(C)(C)C[C@H]2C	260622166	ROVJOTCPEPWLKW-CYBMUJFWSA-N	259.393	4.308	0	40	CIAB	
c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1	9344	BDCBRQYHYNUWAM-UHFFFAOYSA-N	298.349	4.201	0	40	CIAB	
Cc1ccc2cccc(OC(=O)c3ccccc3Cl)c2n1	297321	HIPKIKFYZQOZRQ-UHFFFAOYSA-N	297.741	4.416	0	40	CIAB	
c1ccc(-c2csc3ccc4ccccc4[n+]23)cc1	1653688	FDOYLEGILBKXLU-UHFFFAOYSA-N	262.357	4.307	0	40	CIAB	
CC[C@H](C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1	2043899	PBHOMCCEZCLALM-KRWDZBQOSA-N	284.355	4.080	0	40	CIAB	
CC1=CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3[C@@H]2C1	2097379	KQDDHWGHKMLCGS-VVFCZOMOSA-N	278.399	4.053	0	40	CIAB	biogenic
Cc1cc(C)c(S(=O)(=O)c2ccc(C)c(C)c2)c(C)c1	3156028	OWWSTSAGLCZJDZ-UHFFFAOYSA-N	288.412	4.062	0	40	CIAB	
COc1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1	4008197	DMOIIYVOFOESDM-UHFFFAOYSA-N	274.323	4.392	0	40	CIAB	biogenic
Fc1ccc(NC(=S)Nc2ccccc2)cc1Cl	4046458	CKECHLPGTAVELF-UHFFFAOYSA-N	280.755	4.288	0	40	CIAB	
Cc1cc(C)c2c(O)c(CN3CCC(C)CC3)c(C)nc2c1	8717420	DOXOELWHXPKOTC-UHFFFAOYSA-N	298.430	4.098	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2ccc(F)c(Cl)c2)o1	12274139	PXBVBNQJYOSDCH-UHFFFAOYSA-N	295.741	4.206	0	40	CIAB	
CCCNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1	12802056	AZMDNVKTBQCSEU-UHFFFAOYSA-N	297.276	4.105	0	40	CIAB	
O=C(O)c1ccc(CSc2cccc(Cl)c2)cc1	13943567	JMUXFNCQAWMAMV-UHFFFAOYSA-N	278.760	4.331	0	40	CIAB	
Nc1cc(C(F)(F)F)ccc1Oc1ccccc1	14629474	FNDYIQSNURRMNP-UHFFFAOYSA-N	253.223	4.080	0	40	CIAB	
C[C@H](O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1	16576699	RMYFJDPOMUJMRA-JTQLQIEISA-N	290.750	4.037	0	40	CIAB	
CC[C@@H](Oc1cccc2ccccc12)C(=O)NCCC(C)C	20042155	ANGPSMJVSRRYPR-QGZVFWFLSA-N	299.414	4.160	0	40	CIAB	
CC[C@H](NC(=O)CCCOc1ccccc1)c1ccccc1	20461194	HTEMTKAEEOMAHG-SFHVURJKSA-N	297.398	4.113	0	40	CIAB	
CCOP(=O)(OCC)[C@H](N)c1ccc(C(C)(C)C)cc1	31938883	QDXIXULSRHVBCZ-AWEZNQCLSA-N	299.351	4.208	0	40	CIAB	
CC(C)(C)c1cccc(Oc2ccccc2CO)c1	37428893	SFAWMCSSZGZNQV-UHFFFAOYSA-N	256.345	4.269	0	40	CIAB	
CC(C)c1ccc2cc(C(=O)N3CCC[C@@H](C)C3)[nH]c2c1	40069957	TZVSXPBEIIFJOA-CYBMUJFWSA-N	284.403	4.163	0	40	CIAB	
CC(C)(C)c1ccc(OC[C@@H]2CCNC2)c(C(C)(C)C)c1	42770484	SXMRYZPPCXQBEU-CQSZACIVSA-N	289.463	4.270	0	40	CIAB	
CC(C)(C)CC(C)(C)c1ccc(O[C@@H]2CCNC2)cc1	42782871	FENFCQMTHWZYBX-MRXNPFEDSA-N	275.436	4.141	0	40	CIAB	
c1ccc(CN(Cc2ccccn2)C2CCCCC2)cc1	64807021	UDCVRJMIJLULLT-UHFFFAOYSA-N	280.415	4.417	0	40	CIAB	
CC(C)c1noc([C@@H](C)N[C@H](C)c2ccccc2Cl)n1	69414808	CGKNTMPIIYDHNB-GHMZBOCLSA-N	293.798	4.258	0	40	CIAB	
CN(c1ccccc1)c1ccc([C@H]2CCCCN2C)cn1	72214212	LIYBASCCRFPHME-QGZVFWFLSA-N	281.403	4.006	0	40	CIAB	
C1=C[C@H]2C[C@H]1[C@H]1[C@@H]2C1(c1ccccc1)c1ccccc1	101167864	FQZNJNRELMUCBK-STEAMIEHSA-N	258.364	4.425	0	40	CIAB	
S=C(Nc1ccccc1Cl)NC1(C2CC2)CCCC1	225844293	HQSNXYJUSPIAAK-UHFFFAOYSA-N	294.851	4.349	0	40	CIAB	
S=C(NCc1ccc(Cl)cc1)c1cccc(Cl)c1	408571310	AZSVYADSALFNSC-UHFFFAOYSA-N	296.222	4.459	0	40	CIAB	
O=C(Cc1ccccc1)c1cccc(F)c1C(F)(F)F	575361376	ZKYZXROSAFETRF-UHFFFAOYSA-N	282.236	4.270	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1ccccc1OC(C)=O	575361783	LNUUAZZXOAOJBY-CYBMUJFWSA-N	262.349	4.011	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2ccc(C)c(C)c2)cc1	483295	YSIZUNCPDIOMAJ-PKNBQFBNSA-N	265.356	4.264	0	40	CIAB	
Cc1ccc(NC(=O)N2CCC[C@H]2c2cccs2)cc1	3367882	MGLKRZGPWICIIJ-AWEZNQCLSA-N	286.400	4.426	0	40	CIAB	
CCCC(=O)Nc1ccc(-c2cn3c(C)csc3n2)cc1	5083705	UGIUGCAXCDRACG-UHFFFAOYSA-N	299.399	4.110	0	40	CIAB	
O=C(NCc1cccc(Cl)c1)c1cc(Cl)ccc1F	7952468	KQHIZSUULKORDM-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
CSCc1ccc(C(=O)Nc2c(C)cc(C)cc2C)o1	9218755	XKVGRWBARCKFKW-UHFFFAOYSA-N	289.400	4.320	0	40	CIAB	
Cc1cccc(OCCSc2nc3ccccc3n2C)c1	11667485	ZQRSDRSKAVFVIX-UHFFFAOYSA-N	298.411	4.053	0	40	CIAB	
CC[C@H](C)c1ccc(NC(=O)c2ccc(C)nc2)cc1	12552967	ITGOXRXOUDMYRL-LBPRGKRZSA-N	268.360	4.156	0	40	CIAB	
COc1ccc2cc([C@@H](C)C(=O)NC3CCCC3)ccc2c1	12568661	IRMBCSIZOJMDIQ-CYBMUJFWSA-N	297.398	4.011	0	40	CIAB	
Fc1cccc(Cl)c1CN1CCCc2ccccc21	14217176	CVNROXRRAQHEQD-UHFFFAOYSA-N	275.754	4.432	0	40	CIAB	
Cc1ccsc1C(=O)Nc1cccc(Cl)c1C	14495171	LICQKRJZBHKECW-UHFFFAOYSA-N	265.765	4.271	0	40	CIAB	
CCCCCOc1ccc(C(=O)Nc2cccc(N)c2)cc1	19736018	KYEGTXINPWTJKS-UHFFFAOYSA-N	298.386	4.090	0	40	CIAB	
COc1ccc(-c2csc(N3CCC[C@H](C)C3)n2)cc1	40156695	JQULQWQZYSKAJZ-LBPRGKRZSA-N	288.416	4.055	0	40	CIAB	
Cc1cccc2cc(C(=O)N(C)Cc3ccccc3)oc12	41306744	LXDOQJYTGDMFDV-UHFFFAOYSA-N	279.339	4.013	0	40	CIAB	
CCc1ccc2nc(-c3ccc(N)c(C)c3)sc2c1	58563678	DFZHZHHPIYFERY-UHFFFAOYSA-N	268.385	4.416	0	40	CIAB	
CC(C)(C)OC(=O)N1CCC[C@@H](/C=C/c2ccccc2)C1	72207775	UCSHMALKSPUKKF-PCUGXKRQSA-N	287.403	4.347	0	40	CIAB	
CCCCN1CCC[C@@H]1c1ccc(NC2CCCC2)nc1	72213963	ILYRICHPSJFDGG-QGZVFWFLSA-N	287.451	4.373	0	40	CIAB	
O=C(Nc1ccc2[nH]ccc2c1)c1cccc(Cl)c1	78677811	VZALMOZJEVCUNP-UHFFFAOYSA-N	270.719	4.074	0	40	CIAB	
Fc1cccc(CN2CCC[C@@H]2Cc2ccccc2)c1F	170642040	LASJGHUTAQEZBU-MRXNPFEDSA-N	287.353	4.172	0	40	CIAB	
CCCN(c1ccc(Cl)cc1Cl)[C@H](CC)C(=O)O	260679649	UHJYKFYOUVCFBZ-LLVKDONJSA-N	290.190	4.073	0	40	CIAB	
Cc1ccccc1C(=O)NCCCc1cc2ccccc2o1	390832275	YITRIBYRDYRBIO-UHFFFAOYSA-N	293.366	4.104	0	40	CIAB	
CCc1ccc(CNC(=S)c2ccc(CC)cc2)cc1	408576766	RARQESSQEMGSPD-UHFFFAOYSA-N	283.440	4.277	0	40	CIAB	
CC(C)(C)c1cccc(C(=O)C(F)(F)C(F)(F)F)c1	575242911	WQQJIKKQNJBQJC-UHFFFAOYSA-N	280.236	4.364	0	40	CIAB	
FC1(F)CCN(Cc2csc(-c3ccccc3)n2)CC1	684428848	MGQFGKXHOPEPHY-UHFFFAOYSA-N	294.370	4.041	0	40	CIAB	
COc1ccc(Nc2cc(C(F)F)nc(C)n2)cc1Cl	1888881789	VQFANGSBCZDILS-UHFFFAOYSA-N	299.708	4.128	0	40	CIAB	
CCOc1ccc(Nc2nc3c(s2)CCCC3)cc1	840528	NLWPOVVJUXBDJV-UHFFFAOYSA-N	274.389	4.164	0	40	CIAB	
CC[C@@H](Cc1ccccc1)C1=NC(C)(C)C[C@@H](C)O1	1619076	MCQOYFQWZNVEOK-HIFRSBDPSA-N	259.393	4.241	0	40	CIAB	
CCN(CC)C[C@H](c1ccccc1)[C@](C)(O)c1ccccc1	1671256	GCIBOJXSMDTOSE-WOJBJXKFSA-N	297.442	4.020	0	40	CIAB	
CCCCC[C@@H]1[C@@H](C)C1(Br)Br	2144940	LNIYJPDSCQXEEQ-HTQZYQBOSA-N	284.035	4.319	0	40	CIAB	
CC(C)=CCC/C(C)=C/CC(C)(C)[C@H]1NCCO1	2472222	IUSIHBDWTHQPIA-HNRFISLBSA-N	251.414	4.041	0	40	CIAB	biogenic
Cc1cccc(OCCCCn2cnc3ccccc32)c1	2666092	KQCNUAXPDAEWNW-UHFFFAOYSA-N	280.371	4.204	0	40	CIAB	
S=C(NCC1CCCCC1)Nc1ccccc1Cl	3231618	WSGMDUDDKKYRBV-UHFFFAOYSA-N	282.840	4.207	0	40	CIAB	
O=C(Cc1ccccc1Cl)Nc1ccccc1Cl	3483206	AHFIVIUIZMIXPJ-UHFFFAOYSA-N	280.154	4.175	0	40	CIAB	
COC(=O)c1ccc(/C=C/c2nc3ccccc3s2)cc1	5130100	OBWCSCIECZASBQ-DHZHZOJOSA-N	295.363	4.253	0	40	CIAB	
CC(=O)Nc1ccc(/C=C/c2ccc3ccccc3n2)cc1	6786137	NLBQTWWNLFLMSS-XYOKQWHBSA-N	288.350	4.364	0	40	CIAB	
CCc1ccc2nc(NC(=O)c3ccc(C)cc3)sc2c1	7654362	BSOTUZHJZVQCQI-UHFFFAOYSA-N	296.395	4.419	0	40	CIAB	
Cc1cccc(Oc2nc3cc(C)nn3c3ccccc23)c1	7737812	OLMFTZDQPCGAQF-UHFFFAOYSA-N	289.338	4.292	0	40	CIAB	
O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1cccs1	13024104	HSIBLRAVTCHRSY-ZDUSSCGKSA-N	290.363	4.256	0	40	CIAB	
COc1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1	13126515	CMUHRHATUSDYTQ-UHFFFAOYSA-N	283.352	4.191	0	40	CIAB	
CC(C)C[C@@H](NC(=O)c1ccsc1)c1ccccc1	24833200	SGGLEOQDQOZNNX-OAHLLOKOSA-N	273.401	4.265	0	40	CIAB	
COc1cc2ccccc2cc1C(=O)NC(C(C)C)C(C)C	30752555	WTKDFPKCXYJMBE-UHFFFAOYSA-N	299.414	4.259	0	40	CIAB	
Cc1ccc(CNCc2ccc(-c3ccc(F)cc3)o2)o1	47889263	MWZRSUMOBRYHOW-UHFFFAOYSA-N	285.318	4.277	0	40	CIAB	
C[C@H](Sc1cccc[n+]1[O-])c1cccc2ccccc12	63415052	PDHOZDYAUVZECQ-ZDUSSCGKSA-N	281.380	4.327	0	40	CIAB	
Cc1cc(Br)ccc1OC1CCCC1	71136826	LEVBNGRGEKUPEX-UHFFFAOYSA-N	255.155	4.079	0	40	CIAB	
Cc1cc([C@H]2CCCCN2Cc2ccccc2)ccn1	72219484	OBXPRMCIOGQGPA-GOSISDBHSA-N	266.388	4.117	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2)cc1	78457570	WPIQLAPHRZVZGQ-GFCCVEGCSA-N	287.790	4.393	0	40	CIAB	
CC(C)Oc1cccc([C@H]2CC(=O)c3ccccc3N2)c1	169970560	WURUHRWMGBSIAS-QGZVFWFLSA-N	281.355	4.213	0	40	CIAB	
C/C(=C\c1csc(-c2cccs2)n1)c1cnccn1	180380650	JHRFEQTVNILJNL-JXMROGBWSA-N	285.397	4.222	0	40	CIAB	
CC[C@@H](/C=C\C1=C(C)CCCC1(C)C)OC(C)=O	206381687	ZFLGHRQDYOPHNY-CMUBDUJZSA-N	250.382	4.411	0	40	CIAB	
COc1c(C)cc(C(=O)CCC2CCCC2)cc1C	213622701	PFUAQQFCKSADOP-UHFFFAOYSA-N	260.377	4.465	0	40	CIAB	
COC(=O)c1cc(Cl)ccc1OCc1ccc(C)cc1	216806032	PZBCIFBTMQSYAT-UHFFFAOYSA-N	290.746	4.014	0	40	CIAB	
CCC[C@@H](C(=O)O)N1c2ccccc2[C@@H](C)CC1(C)C	223216216	KBKFGTHARVACOM-WFASDCNBSA-N	275.392	4.032	0	40	CIAB	
CCCOc1ccc2c(c1)c(CNC)c(C)n2CC(C)C	223760086	VHXBLFDDBCYISS-UHFFFAOYSA-N	288.435	4.114	0	40	CIAB	
Cc1cc(C)c(C(=O)Nc2cccc(C)c2C)cc1C	225639547	UATBNCMVAZVHNP-UHFFFAOYSA-N	267.372	4.481	0	40	CIAB	
CC[C@@H](C(=O)c1cc(F)c(F)c(F)c1)c1ccccc1	382708485	VRPBREBFDGEICL-GFCCVEGCSA-N	278.273	4.480	0	40	CIAB	
CCNC(=O)/C(=C/c1ccccc1Cl)c1ccccc1	408910807	LGFQNZOUVSTVFD-NTCAYCPXSA-N	285.774	4.017	0	40	CIAB	
CCc1cccc2c(C=O)cn(CCOc3ccccc3)c12	409204392	GNSARZONDBHIHC-UHFFFAOYSA-N	293.366	4.095	0	40	CIAB	
Cc1ccc(C[C@@H]2CCC[C@@H]3CN(C4CCCC4)C[C@H]23)nc1	1615119524	ISFAWORJTLUAPL-SQGPQFPESA-N	298.474	4.223	0	40	CIAB	
Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(O)ccc12	58102	XHEYZPULKRBNFS-UHFFFAOYSA-N	286.714	4.127	0	40	CIAB	biogenic,in-vitro
ClC1(Cl)[C@@H]2Cc3ccccc3O[C@]21c1ccccc1	74617	ONUSTQNAQCDDEG-HUUCEWRRSA-N	291.177	4.321	0	40	CIAB	
CC(=O)c1sc(Nc2cccc(C)c2C)nc1C	574015	HXVSGKVDQYONIA-UHFFFAOYSA-N	260.362	4.015	0	40	CIAB	
COc1cnc(-c2ccccc2)nc1Oc1cccc(C)c1	1383987	CXSJKNNEGXLEHC-UHFFFAOYSA-N	292.338	4.253	0	40	CIAB	
COc1ccc(NCCC(=O)c2cc3ccccc3o2)cc1	1422601	FZHDOURMTBHVQU-UHFFFAOYSA-N	295.338	4.126	0	40	CIAB	
CC(C)[C@@H]1O[C@@H](c2ccc(Cl)cc2)OCC1(C)C	1631374	AQKHFXIJJKEBTE-KBPBESRZSA-N	268.784	4.436	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)N1[C@@H](C)CCC[C@@H]1C	1741538	AGHBEVSKLNWAAH-RYUDHWBXSA-N	280.799	4.443	0	40	CIAB	
CCCOc1ccc(Cl)cc1CN1CCCCC1	1831147	HMLPGGGSXZIYCG-UHFFFAOYSA-N	267.800	4.115	0	40	CIAB	
c1ccc(C[C@@H](CCNCc2ccco2)c2ccco2)cc1	2296018	JKWSCGNTWMWTJI-QGZVFWFLSA-N	295.382	4.379	0	40	CIAB	
Cc1oc(-c2cc(Cl)ccc2Cl)cc1C(=O)O	3330714	RJFSWSBNOCWTGY-UHFFFAOYSA-N	271.099	4.260	0	40	CIAB	
CCC[C@H]1O[C@@H]([C@@H]2CC=CC[C@@H]2C)OC[C@H]1CC	4536895	MQUCAARNFQTOPD-GCSSGZNBSA-N	252.398	4.157	0	40	CIAB	
Fc1cccc(Cl)c1CNC1C2CC3CC(C2)CC1C3	5995935	BXHKEIGTIOXVHJ-UHFFFAOYSA-N	293.813	4.393	0	40	CIAB	
C[C@H]1CCC[C@H](C)N1C(=S)Nc1ccc(Cl)cc1	6795678	JPZBWHJKHSZIBM-QWRGUYRKSA-N	282.840	4.300	0	40	CIAB	
Cc1cccc(Nc2ncnc3sccc23)c1C	7814655	KGHSIYXIFYJADT-UHFFFAOYSA-N	255.346	4.052	0	40	CIAB	
O=C(c1ccccc1)c1nc(-c2ccccc2)n2ccccc12	8717019	KQENIXDIZVZACM-UHFFFAOYSA-N	298.345	4.232	0	40	CIAB	
COc1ccccc1NC(=O)CCc1ccc(C(C)C)cc1	10370869	DKJRTULZNCHBHO-UHFFFAOYSA-N	297.398	4.390	0	40	CIAB	
O=C(Nc1ccc(-c2nccs2)cc1)c1ccc(F)cc1	12923505	OPXPRIUEKPOXMF-UHFFFAOYSA-N	298.342	4.202	0	40	CIAB	
Cc1ccc(C)c(-c2csc(NC(=O)c3ccoc3)n2)c1	14201314	CGBLFZDBZLLUAI-UHFFFAOYSA-N	298.367	4.272	0	40	CIAB	
Cc1ccc(NC(=O)CCc2ccsc2)c(Cl)c1	14244216	DSYUCRJLLPPIIY-UHFFFAOYSA-N	279.792	4.281	0	40	CIAB	
COc1ccccc1N[C@@H](C)c1ccc(F)cc1F	19901995	RBIMYZVIEHCFOZ-JTQLQIEISA-N	263.287	4.147	0	40	CIAB	
Cc1cc(C)cc(C(=O)N(C2CC2)[C@@H](C)c2ccccn2)c1	40146230	UABOQDXUYVNEKG-HNNXBMFYSA-N	294.398	4.064	0	40	CIAB	
CC(C)n1c(CN(C)Cc2ccccc2)nc2ccccc21	54237122	HTFIGTMDBCWZJO-UHFFFAOYSA-N	293.414	4.249	0	40	CIAB	
Cc1cc(C(=O)c2ccccc2)cnc1Oc1ccccc1	72222117	XZIWLRPKEWIIFQ-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
Cc1ccc(-c2nc(-c3ccncc3)cs2)cc1	72284204	PYPMYJLNVXKVEK-UHFFFAOYSA-N	252.342	4.181	0	40	CIAB	
Cc1ccc(NC(=O)N[C@H](C(C)(C)C)C(F)(F)F)cc1	72306158	IMPDNGOTJXBJLC-LLVKDONJSA-N	288.313	4.094	0	40	CIAB	
Cc1ccc(SCc2cnn(-c3ccccc3)c2)cc1	75572158	SKXNDMHMXGLFNU-UHFFFAOYSA-N	280.396	4.473	0	40	CIAB	
Cc1csc([C@@H](NCc2cccc3[nH]ccc23)C2CC2)n1	89705420	ANYRWGNIKPHHKF-INIZCTEOSA-N	297.427	4.174	0	40	CIAB	
CSc1ccc(C(=O)c2cc(C)ccc2C)cc1	92210496	XRBSTUFGHQFDOO-UHFFFAOYSA-N	256.370	4.256	0	40	CIAB	
CC1=CC(C)(C)N(C(C)C)c2cc(C)c(C(=O)O)cc21	223793761	WGFOJLASPNVJIK-UHFFFAOYSA-N	273.376	4.104	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1ccc(C)c(C)c1	513704	UXDGARBTPGOIHT-UHFFFAOYSA-N	267.372	4.427	0	40	CIAB	
O=C(c1cccc(F)c1)c1ccc2ccccc2c1	1632829	ZZRLWIJZPISEFC-UHFFFAOYSA-N	250.272	4.210	0	40	CIAB	
Cc1ccc(CNc2c(O)ccc3ccccc23)cc1	1679826	HBHQFRVEDJIMPU-UHFFFAOYSA-N	263.340	4.466	0	40	CIAB	
Cc1ccccc1OCc1ccccc1Br	1712841	OKVTYLOXWGCLBB-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	
Cc1cccc(C)c1C(=O)c1ccc(CN2CCCC2)cc1	2514568	NHXXNZZWCRFSCB-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
CCOC(=O)c1sc2cc(Cl)ccc2c1Cl	3208054	IIYNRDSMTYQVDX-UHFFFAOYSA-N	275.156	4.385	0	40	CIAB	
CCCCCC(=O)Nc1nc2c(C)cccc2s1	4167958	VLFWFEROMMJPNB-UHFFFAOYSA-N	262.378	4.124	0	40	CIAB	
CC[C@@H]1C[C@@H](CNC(=O)Nc2c(C)cccc2C)C1(C)C	5468288	YNOABPGZRXYNSS-CABCVRRESA-N	288.435	4.497	0	40	CIAB	
CCc1ccc2occ(CC(=O)Nc3ccccc3F)c2c1	6809752	JKVKAARRODGJJB-UHFFFAOYSA-N	297.329	4.316	0	40	CIAB	
CC(C)(C)NCc1ccccc1OCc1ccccc1	6882602	NSAQBEZPKXPDKP-UHFFFAOYSA-N	269.388	4.154	0	40	CIAB	
Cc1ccccc1Nc1nnc(SCC(C)C)s1	7654198	LOYWXVCFDCRION-UHFFFAOYSA-N	279.434	4.338	0	40	CIAB	
O=C(CCSc1ccccc1)Nc1ccc2c(c1)CCC2	8378286	MIRDASXJRSQIGG-UHFFFAOYSA-N	297.423	4.296	0	40	CIAB	
O=C(/C=C/c1ccccc1Cl)N[C@@H]1CCc2ccccc21	10960310	HODXYJPJEDLVAA-DPCFLFMUSA-N	297.785	4.157	0	40	CIAB	
Cc1ccc2[nH]c(=O)c(CNc3ccccc3Cl)cc2c1	12492477	WOOCFLUKKWONIL-UHFFFAOYSA-N	298.773	4.102	0	40	CIAB	
Cc1ccsc1C(=O)NCc1ccc(C(F)(F)F)cc1	12623706	XHOVXZPWVDUXKN-UHFFFAOYSA-N	299.317	4.005	0	40	CIAB	
Cc1ccc(C(=O)N(C)[C@H]2CCCc3ccccc32)cc1	12894885	PYKDVGJVLRKIMB-SFHVURJKSA-N	279.383	4.145	0	40	CIAB	
C/C=C/C=C/C(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1	30477914	SHEUBJRKWOSHNG-XXZAKMSKSA-N	283.293	4.015	0	40	CIAB	
Cc1cc(Cl)nc2c(C)cc(Br)cc12	34320055	TUIZVCPHHDYUBB-UHFFFAOYSA-N	270.557	4.268	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)/C=C/c1ccccc1OC	40890638	FIBGYGJYONXDNF-RDRICISKSA-N	289.419	4.041	0	40	CIAB	
CCCCN(CC)Cc1cccc(Br)c1	42223039	HFMQFEUKFUJSEE-UHFFFAOYSA-N	270.214	4.071	0	40	CIAB	
Cc1ccc(NC(=O)N(CC(C)C)C2CC2)c(Cl)c1	43187524	IMTKBPOWYNBZMP-UHFFFAOYSA-N	280.799	4.301	0	40	CIAB	
Cc1cc(-c2ccc(C=O)o2)c(C)cc1Br	45957896	WOYPFKPPNQWBKR-UHFFFAOYSA-N	279.133	4.138	0	40	CIAB	
Cc1cc([C@H](O)c2ccccc2)cnc1Nc1ccccc1	72222279	IECKGIOVKROHLM-GOSISDBHSA-N	290.366	4.215	0	40	CIAB	
CN(Cc1ccccc1)Cc1nc(C(C)(C)C)cs1	79072625	CEGPUKBGWYKGEI-UHFFFAOYSA-N	274.433	4.073	0	40	CIAB	
C[C@H]1CCc2[nH]c3ccc(Br)cc3c2C1	83729032	ROOYQDWBKVLILV-QMMMGPOBSA-N	264.166	4.055	0	40	CIAB	
CC(C)N1c2cc(CF)c(C(=O)O)cc2[C@@H](C)CC1(C)C	223778724	UPJUXSODONXDOP-NSHDSACASA-N	293.382	4.355	0	40	CIAB	
CC[C@@H](C(=O)OC)N1c2ccc(C)cc2[C@H](C)CC1(C)C	260624821	VAVJBAOMFBCVDU-HIFRSBDPSA-N	289.419	4.039	0	40	CIAB	
O=C(c1cccc(Cl)c1)N1CC[C@@H](c2cccs2)C1	825576706	IQELGQUDGBXWNZ-GFCCVEGCSA-N	291.803	4.031	0	40	CIAB	
Cc1cc(C(=O)N2CCc3ccc(C(C)C)cc3C2)c(C)o1	1531341171	JGKZNFPHRPICDL-UHFFFAOYSA-N	297.398	4.218	0	40	CIAB	
COc1ccc(C)cc1Sc1cc(C)ccc1OC	37291	BUWCSWJPVIHCHO-UHFFFAOYSA-N	274.385	4.472	0	40	CIAB	
O=C(Nc1ccc(F)cc1)Nc1nc2ccccc2s1	236624	SCIADEFCNAYCJF-UHFFFAOYSA-N	287.319	4.079	0	40	CIAB	
Cc1coc2c1c(C)cc1oc(=O)c3c(c12)CCCC3	407861	SGROEAMAKFRPAR-UHFFFAOYSA-N	268.312	4.035	0	40	CIAB	biogenic
CC[C@]1(C)Cc2ccccc2-c2nnc(-c3cccs3)n21	1424383	UAXVCCZMVLHFNR-QGZVFWFLSA-N	295.411	4.355	0	40	CIAB	biogenic
O=C(c1ccccc1)c1ccc2ccc(F)cc2c1	1621304	XPMOHKGFQRPZMK-UHFFFAOYSA-N	250.272	4.210	0	40	CIAB	
CC(C)[C@@H]1O[C@H](c2ccccc2Cl)OCC1(C)C	1631367	HSNQKHLDFUPCMG-UONOGXRCSA-N	268.784	4.436	0	40	CIAB	
CC(=O)c1coc2ccc(OC(=O)c3ccccc3C)cc12	1797730	JUZOFFYUYLCTOV-UHFFFAOYSA-N	294.306	4.163	0	40	CIAB	
CCSC(SCC)c1ccnn1-c1ccccc1	3016070	OXJYXQWMTCAFHG-UHFFFAOYSA-N	278.446	4.377	0	40	CIAB	
Cc1ccc(Nc2ncnc3sccc23)c(C)c1	3261985	RQBPAHFMXFIYHG-UHFFFAOYSA-N	255.346	4.052	0	40	CIAB	
CCc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1	3549295	BXSXOAYAZVWBJC-UHFFFAOYSA-N	259.736	4.155	0	40	CIAB	
CCCCC(=O)Nc1cc(NC(=O)CCC)ccc1Cl	4616923	TYRKQYMVZUUCHQ-UHFFFAOYSA-N	296.798	4.207	0	40	CIAB	
c1ccc2cc(-c3cc4ccccc4cn3)ncc2c1	6757582	IYJIDIPYIGSKLF-UHFFFAOYSA-N	256.308	4.450	0	40	CIAB	
COc1cccc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1	8497369	UDDSPURBOAWCBH-UYIIGHAYSA-N	299.458	4.390	0	40	CIAB	
Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1	10747349	UKOMPLLGAONEGR-UHFFFAOYSA-N	273.763	4.220	0	40	CIAB	
Cc1cccc(C(=O)N[C@H](C)c2cc3ccccc3o2)c1	12996677	OSNMTBNYMXAPSQ-CYBMUJFWSA-N	279.339	4.232	0	40	CIAB	
CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(C)c(C)c1	14022333	DPXQOEZSESXWMA-GOSISDBHSA-N	297.398	4.408	0	40	CIAB	
Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)CCC3)c1	15934240	BULBJBVKVQSFBW-UHFFFAOYSA-N	280.371	4.436	0	40	CIAB	
CCc1ccc(NC(=O)Nc2cc(C)ccc2OC)cc1	17009285	PNHPLBMJAZTPSY-UHFFFAOYSA-N	284.359	4.210	0	40	CIAB	
C#[N+]C(=C/c1ccc(O)cc1)/C(=C\c1ccc(O)cc1)[N+]#C	17020159	KULLCBWFMRJJSX-JYFOCSDGSA-P	290.322	4.405	0	40	CIAB	
c1cc(NC2CCCCCCC2)cc(-c2nnco2)c1	20187151	OOZNUYMGIQEUMQ-UHFFFAOYSA-N	271.364	4.261	0	40	CIAB	
Clc1ccc(CNc2ccc3[nH]ncc3c2)cc1Cl	23282787	CCHZFOLYFDISKQ-UHFFFAOYSA-N	292.169	4.482	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(F)c(F)c2F)cc1Cl	28210598	BEBLRJJHLRAYAP-UHFFFAOYSA-N	299.679	4.318	0	40	CIAB	
CC[C@@H](/C=C/C1=C(C)CCCC1(C)C)OC(C)=O	33985451	ZFLGHRQDYOPHNY-HBWSCVEGSA-N	250.382	4.411	0	40	CIAB	
CCOc1ccc(C(=O)N[C@@H](C)c2ccc(CC)cc2)cc1	36666519	YENFLMULDLAZAK-AWEZNQCLSA-N	297.398	4.139	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](C(=O)Nc2cccc3cccnc23)C1(C)C	37124508	LKUAKUFEXCQQJN-GDBMZVCRSA-N	294.398	4.412	0	40	CIAB	
CC(C)OC(=O)c1cccc2c(Br)cccc12	40545523	DCJLJENBNPRGGI-UHFFFAOYSA-N	293.160	4.168	0	40	CIAB	
Cc1ccc(C(=O)N(Cc2ccc([C@H]3C[C@H]3C)o2)C2CC2)o1	41894219	ICDHMCUDDOXDGW-ABAIWWIYSA-N	299.370	4.109	0	40	CIAB	
CCOc1ccc([C@@H]2CCCN2C(=O)[C@H]2CC=CCC2)cc1	52975754	BHRPHDAKRCGKRN-WMZOPIPTSA-N	299.414	4.105	0	40	CIAB	
CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc2ncccc2c1	72221785	HQWGWYHSUOHGAD-INIZCTEOSA-N	298.386	4.307	0	40	CIAB	
Cc1ccc(C(=O)c2c(F)cccc2F)cc1Cl	95916387	DGQXWIKPMCFZJZ-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CCc1ccc(/C=C\C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1	107901009	ACRRDIXUKNFNQM-SHFLXOFGSA-N	297.442	4.203	0	40	CIAB	
Brc1ccc([C@H]2C[C@H]2CN2CCCCC2)cc1	217799741	YOAAWXGZILTNEY-DZGCQCFKSA-N	294.236	4.039	0	40	CIAB	
CCCCCNC(=O)CCc1c(Cl)cccc1Cl	225351617	BQRNQRLBQNSNOA-UHFFFAOYSA-N	288.218	4.232	0	40	CIAB	
CCC[C@H](C)C(=O)c1c(F)cc(Br)cc1F	233326324	NVQMHGDWRGXJCL-ZETCQYMHSA-N	291.135	4.346	0	40	CIAB	
O=C(NC1CCC(F)(F)CC1)c1cccc2ccccc12	390832389	ZEJVSDWQJGWIQM-UHFFFAOYSA-N	289.325	4.148	0	40	CIAB	
O=C(Nc1ccc(F)cc1)c1ccc2ccccc2c1	357249	AZJHJQPKYMVIPC-UHFFFAOYSA-N	265.287	4.231	0	40	CIAB	
CC(C)C[C@H](C)NC(=O)c1ccc(Cl)cc1Cl	364145	WMUPTCQOSMWSPA-VIFPVBQESA-N	274.191	4.158	0	40	CIAB	
CC(C)CNC(=S)Nc1ccc(Nc2ccccc2)cc1	541751	PBZRTBMSMTZBEY-UHFFFAOYSA-N	299.443	4.373	0	40	CIAB	
CC1(C)O[C@H]2c3ccccc3O[C@@]3(C)CC[C@@H]1C[C@@H]23	998274	YTVCRPDMRTXKHT-VXAPYIKBSA-N	258.361	4.104	0	40	CIAB	
O=C(/C=C/c1cccc2ccccc12)N1CCc2ccccc21	1448332	GELJVRNADWPOAF-OUKQBFOZSA-N	299.373	4.442	0	40	CIAB	
O=C(O)c1sccc1-c1cccc2ccccc12	1734662	BAQGBODNNCUJCL-UHFFFAOYSA-N	254.310	4.267	0	40	CIAB	
O=C1[C@@H](Cc2ccccc2)CCC[C@@H]1Cc1ccccc1	1744703	BCGXZKQRZAYEKC-RTBURBONSA-N	278.395	4.457	0	40	CIAB	
O=Cc1cccc(-c2ccc(OC(F)(F)F)cc2)c1	2528990	OREJGMWHMXRZGK-UHFFFAOYSA-N	266.218	4.065	0	40	CIAB	
Cc1ccc2[nH]c(=O)c(CC=C(Cl)Cl)c(C)c2c1	4888270	ULFCFIQMVBSMFC-UHFFFAOYSA-N	282.170	4.006	0	40	CIAB	aggregator
Sc1nnc([C@@H](c2ccccc2)C2CCCCC2)o1	5999593	BSIDSCSPWVPLLP-ZDUSSCGKSA-N	274.389	4.071	0	40	CIAB	
C[C@@H](NC(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1	6343188	SINIZFNNYICREO-SNVBAGLBSA-N	294.181	4.484	0	40	CIAB	
CCCCCn1c(-c2ccco2)nc2ccccc21	7343614	BNWAQHOIXPSPOP-UHFFFAOYSA-N	254.333	4.487	0	40	CIAB	
CC(C)NC(=S)N[C@H](C)c1ccc(-c2ccccc2)cc1	7787350	JFSWJZAAJTXBJB-CQSZACIVSA-N	298.455	4.287	0	40	CIAB	
CC[C@H](Nc1ccc(Oc2ccc(C)cc2)cc1)C(=O)O	8702757	INWGXEJUMMECDJ-INIZCTEOSA-N	285.343	4.062	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1cc(-c2ccccc2)on1	11916711	XTWPFDJGRQAMNO-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
CCCCOc1ccc(-c2nc3ccccc3[nH]2)cc1	13229456	PLOBBBOEFBMXTN-UHFFFAOYSA-N	266.344	4.409	0	40	CIAB	
Cc1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)cc1	14793878	NTWPPWOFRMLFOX-UHFFFAOYSA-N	274.389	4.001	0	40	CIAB	
CCCCCOc1ccccc1C(=O)Nc1cccc(N)c1	19736026	NEISTAOIXWUOJN-UHFFFAOYSA-N	298.386	4.090	0	40	CIAB	
c1ccc([C@@H]2CCN3CCc4c([nH]c5ccccc45)[C@@H]23)cc1	28567674	XOMCRCUXIXQLCN-MGPUTAFESA-N	288.394	4.255	0	40	CIAB	
Cc1ccc(CN[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)s1	34995698	PKKNCFQHEHWILZ-XPKDYRNWSA-N	263.450	4.361	0	40	CIAB	
CC[C@H](NC(=O)CCc1ccc(F)cc1)c1ccc(C)cc1	37111765	FBZMGMJSRQRITQ-SFHVURJKSA-N	299.389	4.334	0	40	CIAB	
O=C(c1ccc(O)cc1)c1ccc(Oc2ccccc2)cc1	39374207	SBOGNWOCCNXJHZ-UHFFFAOYSA-N	290.318	4.416	0	40	CIAB	
Cc1ncc(CN(C)[C@H](C)c2cc3ccccc3o2)s1	40158347	PKFDRYKZGACTAL-LLVKDONJSA-N	286.400	4.391	0	40	CIAB	
Nc1ccccc1-c1nc2c(Cl)cccc2s1	45920756	LGDWCNHFFBIIPL-UHFFFAOYSA-N	260.749	4.199	0	40	CIAB	
COc1ccc(-c2nc3ccc(C)cc3s2)cc1OC	45923536	ONWOAEVXBGCIHH-UHFFFAOYSA-N	285.368	4.289	0	40	CIAB	
CCCCC(=O)N(C)Cc1csc2ccccc12	46920534	KZYWSGTYBJIPJJ-UHFFFAOYSA-N	261.390	4.050	0	40	CIAB	
C[C@@H](Sc1nncs1)c1ccc(C(F)(F)F)cc1	69491769	QXKUQUFILOXQGA-SSDOTTSWSA-N	290.335	4.410	0	40	CIAB	
CCCNc1ccc([C@H]2CCCN2Cc2ccccc2)cn1	72213184	SNEZCSNHHJPNNR-GOSISDBHSA-N	295.430	4.241	0	40	CIAB	
CC(C)N1CCC[C@@H]1c1cccnc1Nc1ccccc1	72214137	CTGZDFQCYWPVAY-QGZVFWFLSA-N	281.403	4.371	0	40	CIAB	
C[C@H](SCc1nnc(C2CC2)o1)c1cccs1	77962260	ZCTSKQFJNSDWSI-QMMMGPOBSA-N	266.391	4.003	0	40	CIAB	
O=C(Cc1cc(C(F)(F)F)ccc1Cl)C(F)(F)F	95634665	MPLMXAFZAMAEEL-UHFFFAOYSA-N	290.590	4.033	0	40	CIAB	
Brc1cccc(N2CCc3ccccc3C2)c1	95915547	SHFLCINKRHLQRI-UHFFFAOYSA-N	288.188	4.012	0	40	CIAB	
Cc1cc(F)cc(C(=O)c2cc(Cl)ccc2F)c1	95916983	UFHHQYUDSVOYEL-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccc3[nH]ccc3c2)C1	100723609	URZDFIWYIIBQNA-HNAYVOBHSA-N	296.414	4.209	0	40	CIAB	
Cc1ccccc1C(=O)c1ccc2c3c(cccc13)CC2	158686370	ZASBQBGYZZMBBM-UHFFFAOYSA-N	272.347	4.478	0	40	CIAB	
CCCOc1ccc(NC(=O)C(C)(C)C)c2cccnc12	225880041	NOZVZWWHOWSICI-UHFFFAOYSA-N	286.375	4.008	0	40	CIAB	
COc1cccc2c1Cc1cc3c(cc1C2)CCCC3	299754541	INCKTWKJSJNKBA-UHFFFAOYSA-N	264.368	4.069	0	40	CIAB	
O=C(CCCCBr)c1ccc(Cl)cc1F	389441177	IKSOKXRIKZQKTA-UHFFFAOYSA-N	293.563	4.227	0	40	CIAB	
Cc1ccsc1-c1nc(O)c2c(C)c(C)sc2n1	408735210	OMYZFRUVZXFXDE-UHFFFAOYSA-N	276.386	4.051	0	40	CIAB	
C[C@@H]1CN(C(=O)c2ccc(Oc3ccccc3)o2)CC[C@H]1C	501647764	SRXNKRFXSCYOEI-ZIAGYGMSSA-N	299.370	4.190	0	40	CIAB	
CCC(CC)C(=O)c1ccc(OC(F)(F)F)c(F)c1	575360519	IZSSQJKKMNODHX-UHFFFAOYSA-N	278.245	4.343	0	40	CIAB	
Clc1ncnc2scc(-c3cccs3)c12	152344	VNWBUFWVNCUUKY-UHFFFAOYSA-N	252.751	4.073	0	40	CIAB	in-vitro
C[C@H]1C[C@H](C)CN(C(=O)c2cc(Cl)ccc2Cl)C1	279202	WFLMRGIKWJLTMU-UWVGGRQHSA-N	286.202	4.112	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=O)c1ccccc1	383650	DVDCJLOSQLLMOI-CYBMUJFWSA-N	253.345	4.452	0	40	CIAB	
Cc1cc2nc(-c3ccccc3)cc(-c3ccccc3)[n+]2o1	390266	CWSJCDYAEDIUED-UHFFFAOYSA-N	287.342	4.056	0	40	CIAB	
CC(C)C[C@H]1C[C@@H]2[C@H](O1)c1ccccc1OC2(C)C	1233812	SAYNSLVBCCNEBK-JGGQBBKZSA-N	260.377	4.350	0	40	CIAB	
CCOC(=O)[C@@H](C)c1ccccc1-c1cccc(OC)c1	1578656	SAHSDPVPMDAMRX-ZDUSSCGKSA-N	284.355	4.029	0	40	CIAB	
CCC[C@@H]1c2ccc(O)cc2C[C@H]1c1ccc(O)cc1	1666290	YSUQTUUTWJGDMW-MSOLQXFVSA-N	268.356	4.321	0	40	CIAB	
CC(C)(C)c1cc(N)n(-c2cccc(Cl)c2Cl)n1	2527266	MSMMDDAKNWVNGL-UHFFFAOYSA-N	284.190	4.059	0	40	CIAB	
COc1cccc(Nc2nnc(SCC(C)C)s2)c1	3439580	WWNJVKZVYQDXPE-UHFFFAOYSA-N	295.433	4.038	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccccc2Cl)c1C	3446099	GUYFYBDNSHLSHL-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2	3885082	XKJDVMNUZMIEAT-ZHACJKMWSA-N	291.306	4.013	0	40	CIAB	
CC[C@@H](CCCCCCCCCCC(=O)OC)C(=O)O	5317358	WQMGDBZNYKPADL-AWEZNQCLSA-N	286.412	4.171	0	40	CIAB	
O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCc2ccccc21	5324471	CLGMRVLMUTXJTK-UHFFFAOYSA-N	296.757	4.024	0	40	CIAB	
CCCC[C@@H](CC)OC(=O)c1ccccc1Cl	5553904	OVUIQHGCWHZTOU-LLVKDONJSA-N	254.757	4.466	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)COc1cc(C)ccc1C	5597339	YJUMHBMVBAZRCJ-MRXNPFEDSA-N	291.435	4.015	0	40	CIAB	
Cc1nc(-c2cccc(NC(=O)[C@H]3CC=CCC3)c2)cs1	8036610	DMGZLHVMNZTRFK-ZDUSSCGKSA-N	298.411	4.413	0	40	CIAB	
Cc1ccc(C(=O)CCC(=O)Nc2ccccc2F)cc1C	8071698	GPVORSATJCWZBI-UHFFFAOYSA-N	299.345	4.044	0	40	CIAB	
CC(=O)c1ccc(-c2ccc(Br)s2)cc1	12505347	JCBZCCORSAPZBB-UHFFFAOYSA-N	281.174	4.380	0	40	CIAB	
CCCN(CCC)C(=O)Nc1ccccc1Br	13746076	MNPYGCZFFSMXKZ-UHFFFAOYSA-N	299.212	4.103	0	40	CIAB	
O=C(NCc1ccco1)c1ccc(C2CCCCC2)cc1	17304940	ZTQMOBOZMQXHOJ-UHFFFAOYSA-N	283.371	4.257	0	40	CIAB	
CC(C)COc1ccc(CNc2ccc(F)cc2)cc1	19737680	LSOGXLOPYBKGPJ-UHFFFAOYSA-N	273.351	4.473	0	40	CIAB	
CCCC(=O)Nc1nc(-c2ccccc2Cl)cs1	27757226	NBSJHERRHJUVHM-UHFFFAOYSA-N	280.780	4.202	0	40	CIAB	
CN(Cc1ccsc1)C(=O)Nc1ccc(F)cc1Cl	40097496	MSPZRLDHLDWPLZ-UHFFFAOYSA-N	298.770	4.205	0	40	CIAB	
Fc1cccc(OCc2ccc(Br)cc2)c1F	62652423	YHORTUGQZVHXQM-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
Cc1ccc(CNCc2ccc(Cl)cc2)cc1F	70160119	JDKNHBSQXOKESP-UHFFFAOYSA-N	263.743	4.077	0	40	CIAB	
COc1ccc([C@@H]2SCC(O)=Nc3ccsc32)cc1	71283547	IMULMAQLABUCQT-ZDUSSCGKSA-N	291.397	4.181	0	40	CIAB	
CN1CCCC[C@@H]1c1ccc(Oc2ccccc2)nc1	72212153	WVSVUTHFYFSZRD-MRXNPFEDSA-N	268.360	4.031	0	40	CIAB	
Cc1cnc(NC(=S)NC2CCCCCC2)c(Cl)c1	224040504	AFXSZHVHHCDDIK-UHFFFAOYSA-N	297.855	4.053	0	40	CIAB	
CC[C@@H](C(=O)O)N(CC)c1ccc(Oc2ccccc2)cc1	224999667	HZUVTZPMGYDCFT-KRWDZBQOSA-N	299.370	4.168	0	40	CIAB	
CCOC(=O)c1cccc(COc2ccccc2Cl)c1	225327454	CCWATKPZAJHTBH-UHFFFAOYSA-N	290.746	4.096	0	40	CIAB	
Oc1ccc(OC(F)(F)C(F)(F)c2ccccc2)cc1	1083809756	DDWYEQXARANYND-UHFFFAOYSA-N	286.224	4.156	0	40	CIAB	
O=C(O)c1cc(-c2ccccc2)[nH]c1-c1ccccc1	1568436	YBULYYSLLPSKDU-UHFFFAOYSA-N	263.296	4.047	0	40	CIAB	
Cc1ccccc1C(=O)c1c(C(=O)O)ccc2ccccc12	1599944	WJJZUEHSSQBFEE-UHFFFAOYSA-N	290.318	4.077	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)/C=C/c1ccc(OC)cc1	1633910	XRNLNPBGZVPMAB-NRMKIYEFSA-N	289.419	4.041	0	40	CIAB	
CCCNC(=O)Oc1c(C(C)C)ccc(C)c1Cl	1640227	DFQKBMPHWYQTTO-UHFFFAOYSA-N	269.772	4.270	0	40	CIAB	
CCCCn1c(COc2ccccc2)nc2ccccc21	2216396	BCPYESDCHNFHOX-UHFFFAOYSA-N	280.371	4.415	0	40	CIAB	
Cc1ccc(CCC(=O)c2ccccc2F)c(C)c1	2517502	DRUORFQLOSNBRF-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
c1ccc(CC2=NNC3(CCCCCCC3)S2)cc1	4851290	OCFOYEJNGTZGIV-UHFFFAOYSA-N	274.433	4.320	0	40	CIAB	
Cc1cccc(NC(=O)Nc2c[nH]c3ccccc23)c1	5299928	QQWIYLNMEPWVOZ-UHFFFAOYSA-N	265.316	4.120	0	40	CIAB	
CCCCCC(=O)Nc1ccc2nc(C)sc2c1	7670315	SDDWVSOFWFCEEK-UHFFFAOYSA-N	262.378	4.124	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1c(F)cccc1Cl	9254696	RZQLKOADMHCPIT-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
CCCCCC(=O)Nc1ccc(NC(=O)CC(C)C)cc1	9259328	QARAJDPMKJRPKL-UHFFFAOYSA-N	290.407	4.190	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(F)c(Cl)cc2Cl)nc1	9339304	FXERFDFWUGFIRR-UHFFFAOYSA-N	299.132	4.088	0	40	CIAB	
COc1ccc([C@@H]2CCCN2C(=O)Nc2ccccc2)cc1	9501397	UEZOIQFSZBRHNR-KRWDZBQOSA-N	296.370	4.064	0	40	CIAB	
Cc1n[nH]c(SCc2cccc(Oc3ccccc3)c2)n1	13118226	WMLYCPOATOYULF-UHFFFAOYSA-N	297.383	4.198	0	40	CIAB	
C[C@H]1C[C@H](c2ccccc2)Nc2nc3ccccc3n21	13216345	VAGIBOBEIYQCAC-SWLSCSKDSA-N	263.344	4.154	0	40	CIAB	
Nc1ccc(Oc2cccc3ccccc23)c(F)c1	14630733	KEXVLCLKNBNZSY-UHFFFAOYSA-N	253.276	4.353	0	40	CIAB	
CCN(c1c(N)cccc1Cl)C1CCCCC1	22151983	YHOPOXQNLCYGBB-UHFFFAOYSA-N	252.789	4.081	0	40	CIAB	
CC(C)(C)c1ccc(CNc2cccc(CO)c2)cc1	35045622	LHHRCSINBSHTMZ-UHFFFAOYSA-N	269.388	4.089	0	40	CIAB	
CC(C)c1ccc(-c2noc(CNc3ccccc3)n2)cc1	39987662	UXSDMNFDIKUXJK-UHFFFAOYSA-N	293.370	4.472	0	40	CIAB	
Clc1ncn(Cc2cccc3ccccc23)c1Cl	40162911	CSIMWSMLPIJVHA-UHFFFAOYSA-N	277.154	4.391	0	40	CIAB	
CCCN(Cc1ccsc1)C(=O)/C=C/c1ccccc1	44447091	VTVROCMHPQGGDD-CMDGGOBGSA-N	285.412	4.200	0	40	CIAB	
CCc1ccc(NC(=O)N[C@H](C)CCc2ccccc2)cc1	44845466	AQZAIVSZKHHXBF-OAHLLOKOSA-N	296.414	4.392	0	40	CIAB	
CC[C@]1(C)[C@@]2(c3ccccc3)N=N[C@]1(C)[C@@H]1C=C[C@@H]12	45071272	UKTLNKJCFDGWLI-HMDCTGQHSA-N	252.361	4.339	0	40	CIAB	
CCc1ccc(NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1	64982565	FIWSGHBKNMYABK-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
O[C@H](c1ccccc1)c1ccc2c3c(cccc13)C=C2	70503703	UUPUTDOAHOKAOK-LJQANCHMSA-N	258.320	4.405	0	40	CIAB	
Cc1nc(Nc2ccccc2)ccc1C(=O)c1ccccc1	72224355	NHXWLIHOFPQPAU-UHFFFAOYSA-N	288.350	4.365	0	40	CIAB	
Cc1cc(Nc2ccc(C(=O)O)cc2)c2cccc(F)c2n1	78401619	PEGZXBPRJIHYAT-UHFFFAOYSA-N	296.301	4.124	0	40	CIAB	
CSc1ccc(NC(=O)N2C[C@@H](C)CC[C@H]2C)cc1	89922707	FNKMWBUVQBXGSS-NWDGAFQWSA-N	278.421	4.061	0	40	CIAB	
Cn1c(-c2ccncc2)c(Br)c2ccccc21	95098046	HUQIGRVWYNQULZ-UHFFFAOYSA-N	287.160	4.003	0	40	CIAB	
CC(C)=CCN[C@H](C)c1ccccc1Br	95464159	CLXPFSCABKTNPP-LLVKDONJSA-N	268.198	4.066	0	40	CIAB	
Cc1nc2cc(C(F)(F)F)ccc2c(N)c1C(C)C	95534965	JFFBSYFGZXYDSN-UHFFFAOYSA-N	268.282	4.268	0	40	CIAB	
N#CCN(c1ccccc1)c1cccc(Br)c1	95915543	LKQVWEQXYFRXID-UHFFFAOYSA-N	287.160	4.111	0	40	CIAB	
COc1ccc(Br)cc1OC1CCCCC1	204363599	KEHGLOMCTIWDTC-UHFFFAOYSA-N	285.181	4.169	0	40	CIAB	
CC[C@@H](NC(=S)Nc1cccnc1)c1ccc(C)c(C)c1	225712825	MZHUFPLBBULAFM-MRXNPFEDSA-N	299.443	4.136	0	40	CIAB	
C[C@@H]1[C@@H](O)C[C@@H]2C[C@H]1[C@H](c1ccc(Cl)cc1)OC2(C)C	257258432	KTVBNYCZYMXIIV-UHELNEPMSA-N	294.822	4.213	0	40	CIAB	
Cc1ccsc1CN=c1cc[nH]c2ccc(Cl)cc12	513602833	JZZJRMZREDBABV-UHFFFAOYSA-N	288.803	4.292	0	40	CIAB	
Fc1cc(SC(F)(F)F)ccc1Br	604221505	CYXJYCRGLOMFAH-UHFFFAOYSA-N	275.064	4.200	0	40	CIAB	
CCOC(=O)Nc1ccc2c(c1)Nc1ccccc1S2	360591	TZCBPVYEETWLEX-UHFFFAOYSA-N	286.356	4.463	0	40	CIAB	
CC[C@H]1CN2C(=N1)c1ccccc1-c1cc(Cl)ccc12	1649168	HYSQIHPVKACTJO-LBPRGKRZSA-N	282.774	4.366	0	40	CIAB	
Cc1ccc(C(=O)c2ccccc2CN2CCCC2)cc1C	2515566	RENUCQNPLAHLNQ-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
COc1cccc(CCC(=O)c2cccc(C)c2C)c1	2516511	QSJULCPJKPCCBM-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
O=C(CCc1ccc(F)cc1)c1cc(F)c(F)c(F)c1	2517414	KKSRXUHXVLBDLK-UHFFFAOYSA-N	282.236	4.059	0	40	CIAB	
Cc1ccc(C(=O)CCc2ccc(C)cc2C)cc1	2517474	DKSNFTXQJOFRLX-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
CCCCN(CCCC)[C@@H](C)[C@@H](O)c1ccccc1	4975432	BRRGNOFUBFINSX-DOTOQJQBSA-N	263.425	4.011	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)NC1CCCCCCC1	5527199	UWMQPSYXXZOKEQ-UHFFFAOYSA-N	295.810	4.191	0	40	CIAB	
Cc1cccc(NC(=O)/C=C/c2c(F)cccc2Cl)c1	5619575	LTWYSECSNYYDJG-CMDGGOBGSA-N	289.737	4.439	0	40	CIAB	
C[C@@H](CC(=O)c1ccc2sc3ccccc3c2c1)C(=O)O	5641413	OPCUXHHINRBWIN-JTQLQIEISA-N	298.363	4.348	0	40	CIAB	
O=C(/C=C/c1ccccc1Cl)NCC1CCCCC1	5678552	WWMZZEOTGXVKFY-ZHACJKMWSA-N	277.795	4.050	0	40	CIAB	
CCC[C@@H](C)NC(=O)/C=C/c1ccc(C(C)(C)C)cc1	6324735	HOKYNRASFIWSLD-JWAFFJSPSA-N	273.420	4.302	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCC2	7888849	DHTNDWFMZGJMGD-UHFFFAOYSA-N	285.774	4.389	0	40	CIAB	
CCC(C)(C)NCc1cc(Cl)cc(Cl)c1OC	13724935	WVUVZKJIQLMZAO-UHFFFAOYSA-N	276.207	4.280	0	40	CIAB	
CC[C@@H](C)c1ccc(NC(=S)NC(C)(C)C)cc1	13820517	FDCUUSPPNUHHTL-LLVKDONJSA-N	264.438	4.285	0	40	CIAB	
CCN(CC)c1nc2ccccc2c(N)c1-c1ccccc1	18149294	MDXWCEKNISCBOB-UHFFFAOYSA-N	291.398	4.330	0	40	CIAB	
Cc1cc(C(=O)Nc2cc(Cl)ccc2Cl)ccc1N	19387333	QAVGSXKFXSCVFZ-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Cc1cc(C(=O)O)cc(C)c1OCc1ccc(Cl)cc1	20424753	ARQCWXANAOQETK-UHFFFAOYSA-N	290.746	4.234	0	40	CIAB	
CC(C)(CCN[C@@H]1CCOC(C)(C)C1)Cc1ccccc1	32124090	CIGPKBJGMUCIPM-QGZVFWFLSA-N	289.463	4.193	0	40	CIAB	biogenic
CC1CCN(C(=O)c2ccc3c(c2)-c2ccccc2C3)CC1	32819400	ICKFZYPJFMOYQV-UHFFFAOYSA-N	291.394	4.130	0	40	CIAB	
CSC(=S)Nc1ccc(Cl)cc1Cl	36644051	ZQRSVVGJCHPEEZ-UHFFFAOYSA-N	252.191	4.053	0	40	CIAB	
C[C@@H]1Oc2c(C(=O)NC3CCCCCC3)cccc2[C@@H]1C	40009546	UGZUGSOCFMDAFO-OLZOCXBDSA-N	287.403	4.024	0	40	CIAB	
C[C@H](Oc1cccc2ccccc12)C(=O)N(C)C1CCCC1	44904926	BQEQFOUATBOSRA-AWEZNQCLSA-N	297.398	4.008	0	40	CIAB	
CS[C@@H](C)C(=O)N[C@@H](CC(C)(C)C)c1ccc(F)cc1	48286995	IZCOLRDCNANJQT-FZMZJTMJSA-N	297.439	4.171	0	40	CIAB	
CSc1cccc(NC(=O)Nc2cc(F)ccc2F)c1	51354406	LROBLHHAZRUISK-UHFFFAOYSA-N	294.326	4.331	0	40	CIAB	
C[C@@]1(NC(=O)Nc2ccccc2F)CCCc2ccccc21	58248118	NRKMVYIBGQNFIU-GOSISDBHSA-N	298.361	4.199	0	40	CIAB	
O=C(Nc1cccc(OCc2ccccc2)c1)C1CCC1	78544689	BRHICAIMZFMDDV-UHFFFAOYSA-N	281.355	4.004	0	40	CIAB	
C[C@H](NCc1ccc(Cl)nc1)[C@@H](C)c1ccccc1	83473728	XWOVXHCQBHLQIT-OLZOCXBDSA-N	274.795	4.017	0	40	CIAB	
Cc1ccc(-c2csc(N3CCCCCC3)n2)cc1N	95097234	JMGVDHKXAHXXLQ-UHFFFAOYSA-N	287.432	4.081	0	40	CIAB	
CC(=O)N1N=C(c2cccc(C)c2)C[C@@H]1c1cccc(C)c1	95116823	LKVOVQIWJQPOLP-LJQANCHMSA-N	292.382	4.001	0	40	CIAB	
Cc1cccc(C(=O)c2cccc(Br)c2)c1C	95916802	ACVFBHHORFMZOZ-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
CSc1cccc(C(=O)c2cc(F)c(F)cc2F)c1	95917225	WKQWPDUDZZUOTJ-UHFFFAOYSA-N	282.286	4.057	0	40	CIAB	
CCc1ccc(/C=C\C(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1	103866533	ACRRDIXUKNFNQM-LBCNWNENSA-N	297.442	4.203	0	40	CIAB	
Cc1cc(F)ccc1C(=O)Nc1ccccc1Cl	107687056	VTXHUQCASVHJRN-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CC1=CC(C)(C)Nc2ccc(OC(F)(F)F)cc21	140940472	WEPKUTNUOGCQBH-UHFFFAOYSA-N	257.255	4.193	0	40	CIAB	
CC[C@@H](NC(=O)c1ccco1)c1ccc2c(c1)CCCC2	223022950	CDOYRFACJTVJBJ-MRXNPFEDSA-N	283.371	4.040	0	40	CIAB	
Cc1cc(C)c(C(=O)NCc2ccc(Cl)cc2)cc1C	225640193	ZWNOEFLMTZPPEB-UHFFFAOYSA-N	287.790	4.195	0	40	CIAB	
Cc1cc(C)c(C(=O)Nc2ccccc2F)cc1C	225640692	AGZPHKLNCHOEJR-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
O=C(CCc1ccccc1F)N1[C@H]2CC[C@H]1CC(=C1CC1)C2	1776008537	JZNFPRFBPLRBID-IRXDYDNUSA-N	299.389	4.002	0	40	CIAB	
Cc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2	582124	AJZQOOVVXLKQDM-UHFFFAOYSA-N	290.819	4.219	0	40	CIAB	
Fc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1	1384041	YOUUEEQFDVMDNL-UHFFFAOYSA-N	294.251	4.243	0	40	CIAB	
CCCC(=O)O[C@@H]1CCCC[C@H]1C1CCCCC1	1608577	NUDKHOLOVCXNHR-LSDHHAIUSA-N	252.398	4.469	0	40	CIAB	
CCCCCCNC(=O)c1ccc(Cl)c(Cl)c1	2081486	MCJMGZANKVFDTN-UHFFFAOYSA-N	274.191	4.304	0	40	CIAB	
O=C(CCc1cccc(Cl)c1)c1ccccc1F	2517243	KNXOSLYIEYXNPX-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
Cc1ccccc1NC(=O)c1c(-c2ccccc2)noc1C	3136019	LPKXOPXPIBAIHN-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Cc1ccc(-c2cn3cc(Cl)ccc3n2)cc1C	3285176	DDHFPOODLFSCRH-UHFFFAOYSA-N	256.736	4.272	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)c1ccc(C(F)(F)F)cc1	6389691	XGICSMFUESTJNB-UHFFFAOYSA-N	297.251	4.405	0	40	CIAB	
COc1ccsc1N(C)c1ccc(Cl)cc1	6397002	RXHYTWMOTQYHBA-UHFFFAOYSA-N	253.754	4.178	0	40	CIAB	
Cc1ccccc1/C=C/c1cc(C(=O)O)c2ccccc2n1	6430649	SVEGZVSUFTUHAU-ZHACJKMWSA-N	289.334	4.412	0	40	CIAB	
Cc1ccc(NC(=S)N2c3ccccc3C[C@@H]2C)cc1	6966176	CQMQBFIBVKIIDV-ZDUSSCGKSA-N	282.412	4.143	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2CCCc3ccccc32)cc1C	13014605	XKHLNZAEPJUWJZ-SFHVURJKSA-N	279.383	4.362	0	40	CIAB	
CC(C)c1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1	15002834	AQMKNUUNWLVYGY-UHFFFAOYSA-N	293.288	4.480	0	40	CIAB	
CCCS[C@H]1c2ccccc2C(=O)N1CCC(C)C	20131189	GRADAONBVIYRBC-INIZCTEOSA-N	277.433	4.330	0	40	CIAB	
O=C(CCSc1ccccc1)c1ccc(F)cc1	37331158	JXGYIOZHOOHRIE-UHFFFAOYSA-N	260.333	4.191	0	40	CIAB	in-vitro
O=C(c1ccc(F)cc1)c1c[nH]c2cc(Cl)ccc12	37367979	VYOZTXGESXVXAZ-UHFFFAOYSA-N	273.694	4.191	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)CCCOc2ccccc2)cc1	38753591	YDZKFIUGLTYGFO-INIZCTEOSA-N	297.398	4.031	0	40	CIAB	
CC1CCN(C(=O)c2cc3ccc(C(C)C)cc3[nH]2)CC1	40069975	UVIVGNNBPMQOHM-UHFFFAOYSA-N	284.403	4.163	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1)NC1CCCCCC1	40995058	WNMMZLAFKTVPIU-UHFFFAOYSA-N	279.811	4.112	0	40	CIAB	
C[C@@H]1CCC[C@H](NC(=O)CCCc2cccs2)[C@@H]1C	41780950	IYEFZBOCSMBWPC-NFAWXSAZSA-N	279.449	4.012	0	40	CIAB	
CCOc1ccccc1NC(=O)Nc1cc(C)ccc1C	44844950	NCEDMXULARCFFH-UHFFFAOYSA-N	284.359	4.346	0	40	CIAB	
Cc1ccc(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1C	48355740	RHQDSCCDBTYSDQ-JKSUJKDBSA-N	286.419	4.347	0	40	CIAB	
Cc1cc([C@H](N)c2ccccc2)cnc1Oc1ccccc1	72222128	NJSMBGIDNHHXQG-GOSISDBHSA-N	290.366	4.230	0	40	CIAB	
COc1cc(CNc2cccc(C)c2C)cc(Cl)c1O	76273823	MUUVRPYRLUCAEY-UHFFFAOYSA-N	291.778	4.283	0	40	CIAB	
CC(C)c1ccccc1Nc1ccc(C(=O)O)cc1	82715548	IEZTWGXUKBTMIJ-UHFFFAOYSA-N	255.317	4.252	0	40	CIAB	
Clc1ccc(-c2c(Cl)ncnc2Cl)cc1	84193532	KIYDKTUDEIWLNO-UHFFFAOYSA-N	259.523	4.104	0	40	CIAB	
O[C@@H](c1cccc(Br)c1)C1CCCCCC1	95731349	QCNBAWOLJFQULW-CQSZACIVSA-N	283.209	4.453	0	40	CIAB	
CC[C@H](N[C@H](CC)c1ccncc1)c1ccc2c(c1)CCO2	96478343	OQXKBJLZNSTGCZ-MSOLQXFVSA-N	296.414	4.209	0	40	CIAB	
Cc1ccc(C[C@@H](Sc2ccccc2)C(=O)O)c(C)c1	225026644	CRFYJCKKZDJOCH-MRXNPFEDSA-N	286.396	4.091	0	40	CIAB	
CC[C@H](NC(=S)Nc1ncccc1C)c1ccc(C)cc1	225486150	AVPJPMJLFXTSPW-HNNXBMFYSA-N	299.443	4.136	0	40	CIAB	
c1ccc2sc(CN3CCC[C@@H]3c3cnccn3)cc2c1	257236353	HBTLBMQFKGGZLL-MRXNPFEDSA-N	295.411	4.028	0	40	CIAB	
C=CCCCCOc1ccccc1Br	388819508	RLOBLNFXCRLXMK-UHFFFAOYSA-N	255.155	4.184	0	40	CIAB	
O=C(CSc1ccc(F)cc1)Nc1cccc(Cl)c1	114614	XRYHIRALYALCDN-UHFFFAOYSA-N	295.766	4.210	0	40	CIAB	
Cc1cc2c(cc1C)[C@H](c1ccc(F)c(F)c1)CC(=O)N2	115997	CNCSTIPEWOWJGX-LBPRGKRZSA-N	287.309	4.056	0	40	CIAB	
O=C(CCN1CCCCCC1)c1csc2ccccc12	1701088	JOCRIZIJTPVTIN-UHFFFAOYSA-N	287.428	4.350	0	40	CIAB	
CCOc1ccccc1-c1cc(=O)c2cc(C)cc(C)c2o1	1788339	JWMSKSVKGJRLAW-UHFFFAOYSA-N	294.350	4.476	0	40	CIAB	
CCOP(=O)(Nc1cccc2ccccc12)OCC	2276283	HBQFSYRISNJJIE-UHFFFAOYSA-N	279.276	4.433	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1)c1ccccc1F	2517294	VHTSRCDTUUANEM-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1ccccc1Cl	2518032	XESAUTCXIDDTPL-UHFFFAOYSA-N	296.794	4.426	0	40	CIAB	
CCC[C@H](C)C(=O)Nc1nc(-c2ccccc2)cs1	2743721	WNOZOQVLBYQAPW-NSHDSACASA-N	274.389	4.185	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1)NC1CCCCCCC1	3093827	PNPUEASUUSYVOV-UHFFFAOYSA-N	279.811	4.112	0	40	CIAB	
COc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1	3592053	YZNUHVUMHMDVLN-UHFFFAOYSA-N	283.371	4.379	0	40	CIAB	
C(=C/c1nc(C2SCCS2)co1)\c1ccccc1	3851475	QSWOPCUIRVERJI-VOTSOKGWSA-N	275.398	4.324	0	40	CIAB	
O=C(Nc1cccc2cccnc12)c1ccc2ccccc2n1	4783838	LIQCMGOJWCIWPS-UHFFFAOYSA-N	299.333	4.035	0	40	CIAB	
Cc1cccc(NC(=O)CCc2nc3ccccc3s2)c1	6402755	JWELMXQCTUHVKB-UHFFFAOYSA-N	296.395	4.176	0	40	CIAB	
C[C@H](NC(=O)c1ccc(F)cc1)c1cc2ccccc2o1	8062417	XGTVBPYIPCVBPO-NSHDSACASA-N	283.302	4.063	0	40	CIAB	
CSc1ccc(/C=C/c2nc(=O)c3ccccc3o2)cc1	9224908	LYBNUZNMBSWOSP-DHZHZOJOSA-N	295.363	4.080	0	40	CIAB	
CCc1ccccc1NC(=S)N1c2ccccc2C[C@H]1C	13838941	FPYPKPLHDMQTSR-CYBMUJFWSA-N	296.439	4.397	0	40	CIAB	
C[C@H](NC(=S)Nc1ccccc1)c1ccc(Cl)cc1	16239905	SFAHFLXTZGWHQR-NSHDSACASA-N	290.819	4.388	0	40	CIAB	
O=C(CCc1ccccc1Cl)Nc1ccc(F)c(F)c1	24600555	MNVFCRLEPLLJHE-UHFFFAOYSA-N	295.716	4.190	0	40	CIAB	
CC(C)COc1ccc(NC(=O)C2CCC2)cc1Cl	30201016	NOLLKYIUIZDTEB-UHFFFAOYSA-N	281.783	4.113	0	40	CIAB	
Cc1cc(N[C@H](C)c2ccccc2)nc(C(C)C)n1	35121214	ATNSUKDSXRHKDJ-CYBMUJFWSA-N	255.365	4.082	0	40	CIAB	
CN(c1ccccc1)c1ccccc1NC(=O)c1ccco1	40114457	DGJVYKDWHPLUFM-UHFFFAOYSA-N	292.338	4.300	0	40	CIAB	
c1ccc2c(c1)SCC[C@H]2Nc1ncnc2ccccc12	43535817	WXHDHJUBQCTTIR-OAHLLOKOSA-N	293.395	4.279	0	40	CIAB	
CC(=O)c1cccc(Nc2ncnc3ccc(Cl)cc23)c1	57519744	OHLVZXMINPUHLY-UHFFFAOYSA-N	297.745	4.229	0	40	CIAB	
CC(C)c1noc([C@H](C)N[C@@H](C)c2ccc(Cl)cc2)n1	69444101	MRFNLOVSVRMPOJ-QWRGUYRKSA-N	293.798	4.258	0	40	CIAB	
CN1CCC[C@@H]1c1cccc(Cc2ccccc2Cl)n1	72357519	PZOUCXRZSVBLJC-QGZVFWFLSA-N	286.806	4.093	0	40	CIAB	
Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ns2)cc1	78792167	LGXCUVYZTMHPQR-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
CCOC(=O)c1ccccc1-c1ncc(-c2ccccc2)o1	95915975	WPJKIGAIUAQCSL-UHFFFAOYSA-N	293.322	4.185	0	40	CIAB	
C[C@H](c1cc2ccccc2o1)N(C)Cc1cscn1	97866372	GOKGMOOAIBDBFN-LLVKDONJSA-N	272.373	4.082	0	40	CIAB	
CC1CCC(C(=O)Nc2ccc(Br)cc2)CC1	241662	SCFDXHWYGCACPO-UHFFFAOYSA-N	296.208	4.214	0	40	CIAB	
Cc1ccc(C(C)C)cc1OC(=O)c1ccc(F)cc1	383674	FAZLNPVFUUNHAF-UHFFFAOYSA-N	272.319	4.477	0	40	CIAB	
Fc1ccc(Nc2nc(=S)[nH]c3ccccc23)cc1F	425529	MXPVVBWBHBCKSD-UHFFFAOYSA-N	289.310	4.314	0	40	CIAB	
COc1cccc(C(=O)Nc2ccc(C(C)C)cc2)c1OC	496549	PTVJTTQTUICDGD-UHFFFAOYSA-N	299.370	4.080	0	40	CIAB	
Cc1ccc(SCc2ccc(Cl)cc2Cl)nn1	1693149	GMIUTTGOBJWZDH-UHFFFAOYSA-N	285.199	4.384	0	40	CIAB	
CCN(CC)CCCNc1cccc2nc(Cl)ccc12	1873618	UELOYEJQZHOYFU-UHFFFAOYSA-N	291.826	4.032	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)cc1Cl	4714334	IETYQASZVIEFLT-LOWVWBTDSA-N	263.768	4.023	0	40	CIAB	
O=c1ccc2c(o1)/C(=C/C=C(Cl)Cl)CCCC2	5248538	DWDFRQRUYPKDQX-WEVVVXLNSA-N	271.143	4.069	0	40	CIAB	biogenic
COc1ccccc1C(=O)Nc1cc(Cl)cc(Cl)c1	5515037	JYAGNPSOTHXIPB-UHFFFAOYSA-N	296.153	4.254	0	40	CIAB	
O=C(NC1CCCCCC1)c1cc2c(s1)CCCCC2	6549724	CSVCHPJSBNIOKQ-UHFFFAOYSA-N	291.460	4.470	0	40	CIAB	
CC[C@H](Nc1ccc(C)c(C)c1)C(=O)Nc1ccccc1	7460227	CKXGVDPCVTVVHX-KRWDZBQOSA-N	282.387	4.133	0	40	CIAB	
COc1cccc(NC(=S)NC2CCCCCCC2)c1	7529105	FQJRMQFEUFUKAB-UHFFFAOYSA-N	292.448	4.095	0	40	CIAB	
Cc1ccc(-c2csc(NC(=O)[C@@H]3C[C@@H]3C)n2)c(C)c1	8778348	XXVWVNGOZNSOKE-WCQYABFASA-N	286.400	4.021	0	40	CIAB	
O=C(O)c1ccccc1NCc1ccc(Cl)cc1Cl	9236192	GMQIRAZZHLPRAO-UHFFFAOYSA-N	296.153	4.304	0	40	CIAB	
Cc1ccc([C@@H]2SCC(=O)N2C2CCCCC2)cc1C	19927469	OJKXLBNLQXLUCJ-KRWDZBQOSA-N	289.444	4.210	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)CSCc2ccccc2)cc1	20047868	BPEGSHOYMVOVLH-HNNXBMFYSA-N	299.439	4.106	0	40	CIAB	
CC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC(=O)CC4	22058987	FUYOSZYGTZFADU-VXNCWWDNSA-N	286.415	4.232	0	40	CIAB	in-vitro
Cc1c(Cl)cccc1NC(=O)c1ccc(F)c(F)c1F	28210594	KOWUYQZDIAPFQW-UHFFFAOYSA-N	299.679	4.318	0	40	CIAB	
c1ccc(Oc2ccc(C[C@@H]3CCCNC3)cc2)cc1	32099143	UTBQKZSFRVPFLG-INIZCTEOSA-N	267.372	4.021	0	40	CIAB	in-vitro
COc1ccc(CC(=O)c2cc(Cl)ccc2Cl)cc1	37378192	YTXXCNQHUGWCJU-UHFFFAOYSA-N	295.165	4.427	0	40	CIAB	in-vitro
CSc1ccc(NC(=O)N[C@@H]2CCCC[C@H]2C)cc1	48475900	VTNHXGIUXUCIKH-BXUZGUMPSA-N	278.421	4.109	0	40	CIAB	
O=C(N[C@@H]1CCc2ccccc21)c1cc2c(s1)CCCC2	57416292	SFSKWYQDVQDGIS-OAHLLOKOSA-N	297.423	4.044	0	40	CIAB	
COc1ccc(-c2cc(Cl)nc(-c3ccccc3)n2)cc1	58043984	IRRLRPPRSDEQPS-UHFFFAOYSA-N	296.757	4.473	0	40	CIAB	
FC(F)(F)c1ccc2sc(Br)nc2c1	95949996	WMXDKCYJYDOKIE-UHFFFAOYSA-N	282.084	4.078	0	40	CIAB	
CCc1ccc(C[C@H](Sc2ccccc2)C(=O)O)cc1	225044023	HLSGNXHBAHGMOT-INIZCTEOSA-N	286.396	4.037	0	40	CIAB	
O=C(CCC(F)(F)F)N1CCCC[C@H](c2ccccc2)C1	390827965	MPDSZUSGUCHBMS-AWEZNQCLSA-N	299.336	4.125	0	40	CIAB	
Cc1cnc(C(C)(C)NCCSC2CCCCC2)s1	501027763	GABHANVGNVQEDD-UHFFFAOYSA-N	298.521	4.342	0	40	CIAB	
C[C@@H]1C[C@H](c2ccccc2)CN1c1ncnc2ccsc12	522405923	MHADNNGKSBFBQU-OCCSQVGLSA-N	295.411	4.074	0	40	CIAB	
CC(C)C[C@H](N)C1(c2ccc(Cl)c(F)c2)CCC1	1772715008	ZEXRAPFUZVPSAG-AWEZNQCLSA-N	269.791	4.274	0	40	CIAB	
CCCC(=O)c1ccc2c(c1)CCc1cc(O)ccc1-2	1595038	HKYPHDOMBXSSKR-UHFFFAOYSA-N	266.340	4.141	0	40	CIAB	
O=C1OC2(Cc3ccccc31)c1ccccc1-c1ccccc12	1632664	NAEKCBVUQIMWHL-UHFFFAOYSA-N	298.341	4.324	0	40	CIAB	
CCCCc1cc(=O)oc2cc3occ(C)c3cc12	2119098	ALBXKWVKHLBNIA-UHFFFAOYSA-N	256.301	4.190	0	40	CIAB	biogenic
CCOCc1c(C(=O)Nc2ccccc2)oc2ccccc12	6338420	HJRGEJUXSLENIP-UHFFFAOYSA-N	295.338	4.222	0	40	CIAB	
O=C(/C=C/c1ccc(F)cc1)N1CCC[C@H]1c1ccccc1	12781845	AQULJSLQGURVAR-HGZMWJMZSA-N	295.357	4.203	0	40	CIAB	
CCc1ccccc1NC(=O)Cc1cc(C)ccc1C	20451924	WMSXIPXSEVFZPQ-UHFFFAOYSA-N	267.372	4.047	0	40	CIAB	
Oc1cc(Cl)c(OCc2ccccc2)cc1Cl	22116071	QOPGSPUENLTKOD-UHFFFAOYSA-N	269.127	4.278	0	40	CIAB	
Fc1cccc(CCNc2ccc3ccccc3n2)c1	35137427	YYYORRUDAZJMNH-UHFFFAOYSA-N	266.319	4.029	0	40	CIAB	
CCCN(CCC)Cc1nc2ccccc2n1CCC	35167711	FCWURDFBTUSADY-UHFFFAOYSA-N	273.424	4.068	0	40	CIAB	
Cc1cccc(COc2ccc3ccccc3c2CO)c1	35630904	GCYJXXFHFQFJBK-UHFFFAOYSA-N	278.351	4.220	0	40	CIAB	
O=C(c1cc(F)cc(Cl)c1)c1ccccc1Cl	43210048	HRKAHFYSUKSSRT-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
Brc1ccc2[nH]nc(-c3cccs3)c2c1	45166762	HCQXXMHJJVLCNV-UHFFFAOYSA-N	279.162	4.054	0	40	CIAB	
CCNc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1	72213101	KVCACPNRMFIJOG-GOSISDBHSA-N	295.430	4.241	0	40	CIAB	
O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC[C@@H]1C1CCCCC1	84525406	MMUPPXGJLRLYSV-IPMKNSEASA-N	297.442	4.361	0	40	CIAB	
CC/C=C(\C)C(=O)N1CC[C@H](C)Sc2ccccc21	97170972	QVNJWOMLVYZZMQ-WHGQRRHOSA-N	275.417	4.260	0	40	CIAB	
CCOc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1C	225107275	SIHGKIFWLDZCLR-UHFFFAOYSA-N	291.435	4.338	0	40	CIAB	
CCCOC(=O)c1cc(N)ccc1Nc1ccc(C)c(C)c1	225465241	CODXMLZIJDGQDS-UHFFFAOYSA-N	298.386	4.196	0	40	CIAB	
CCCOc1ccc(NC(=O)[C@@](C)(CC)OCCC)cc1	225728947	LRDPXTUQBOPJKJ-QGZVFWFLSA-N	293.407	4.009	0	40	CIAB	
CCc1cc(N)cc(Br)c1NC1CCCCC1	226316096	KMSXOGBISCJKNJ-UHFFFAOYSA-N	297.240	4.338	0	40	CIAB	
Clc1ccc(Nc2ncnc3ccccc23)cc1	118582	HVQKUFLVCTWWEN-UHFFFAOYSA-N	255.708	4.027	0	40	CIAB	
Cc1ccc(O[C@H](C)C(=O)Nc2cc(C)cc(C)c2)cc1	364825	IPFVIYJRVONMTN-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
CC[C@@H]1c2ccc3cc(OC)ccc3c2CC[C@]1(C)C(=O)O	1687646	HZZSXUIUESWVSS-MJGOQNOKSA-N	298.382	4.379	0	40	CIAB	biogenic
Cc1cc(-c2cc3c([nH]2)CC(C)(C)CC3=O)ccc1F	2504461	KVSKGDMXUBIYHY-UHFFFAOYSA-N	271.335	4.284	0	40	CIAB	
CC(C)(C)CC(=O)c1ccc(Br)cc1F	2514161	JZEMVTKCATWAES-UHFFFAOYSA-N	273.145	4.207	0	40	CIAB	
OC1=N[C@@H](c2ccccc2)Nc2sc3c(c21)CCCC3	3186506	JDJVMGBDEPUPBO-CQSZACIVSA-N	284.384	4.056	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)c1ccc2ccccc2n1	3432928	QYLKGDWHZPJDBS-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
CCCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O	4056260	XRKKZGPAKPYCFX-UHFFFAOYSA-N	298.411	4.152	0	40	CIAB	
CCCCN(CCCC)CCCCCCCCO	4409966	DAEWVRQLHVCGRW-UHFFFAOYSA-N	257.462	4.222	0	40	CIAB	
Cc1ccccc1N[S@](=O)C12CC3CC(CC(C3)C1)C2	4680989	WCUUCKFTSLZKGY-GFTKBKKTSA-N	289.444	4.039	0	40	CIAB	
O=C(NC1CCCCC1)c1ccc(-c2ccccc2F)o1	5262250	MDLLWBXZKJUERR-UHFFFAOYSA-N	287.334	4.148	0	40	CIAB	
c1nc(NCC2CCCCC2)c2c3c(sc2n1)CCC3	6602210	VCSMFMVFFBSXJL-UHFFFAOYSA-N	287.432	4.172	0	40	CIAB	
CCC[C@@H](C(=O)Nc1ccc(F)c(F)c1)c1ccccc1	6787849	UCTIXGQSHLDPIT-CQSZACIVSA-N	289.325	4.487	0	40	CIAB	
CCOc1ccccc1NC(=S)Nc1ccc(F)cc1	6936889	XOWYBHFZXUNAFG-UHFFFAOYSA-N	290.363	4.033	0	40	CIAB	
C(=C/c1ccnc2ccccc12)\c1ccc2c(c1)OCCO2	8725855	XBFXEXIBCBPECU-FNORWQNLSA-N	289.334	4.176	0	40	CIAB	
CCCc1nc2ccc(NC(=O)c3ccco3)cc2s1	9029445	BZOMZKVDHIQWTO-UHFFFAOYSA-N	286.356	4.094	0	40	CIAB	
COc1ccc(-c2cccc(Br)c2)cc1	15441448	UPKCIOJEMVKOAU-UHFFFAOYSA-N	263.134	4.125	0	40	CIAB	
FC(F)(F)c1ccccc1CNC1CCCCC1	19878851	GATPFSXDHWCQJT-UHFFFAOYSA-N	257.299	4.128	0	40	CIAB	
CC[C@@H]1CCCCN1C(=O)Nc1ccc(F)cc1Cl	40097513	LZHXYCMAOZDKAF-LLVKDONJSA-N	284.762	4.276	0	40	CIAB	
CC(C)Oc1ccccc1[C@@H](C)NC(=O)c1cccs1	40121689	CKCXZCALCOKPOP-GFCCVEGCSA-N	289.400	4.026	0	40	CIAB	
CC(C)(C)OC(=O)Nc1csc(-c2ccccc2)n1	40435078	BGEDTHGKLBEQIG-UHFFFAOYSA-N	276.361	4.157	0	40	CIAB	
CCOC(=O)Cc1cccc(-c2nc3ccccc3s2)c1	41127579	OKRUWOGELYWWKP-UHFFFAOYSA-N	297.379	4.069	0	40	CIAB	
CC(C)c1ccc(C(=O)COCc2ccccc2)cc1	50159253	AOZSPNRMVBUNMN-UHFFFAOYSA-N	268.356	4.210	0	40	CIAB	
C[C@@H](Sc1cccc[n+]1[O-])c1cccc2ccccc12	66408795	PDHOZDYAUVZECQ-CYBMUJFWSA-N	281.380	4.327	0	40	CIAB	
OC1=Nc2ccsc2[C@@H](c2ccccc2)SC1	71279941	XUYHIHXRRMJICP-GFCCVEGCSA-N	261.371	4.172	0	40	CIAB	
CC(C)CNc1ncccc1[C@H]1CCCCN1CC(C)C	72213277	DQESTAKVCUSYON-QGZVFWFLSA-N	289.467	4.333	0	40	CIAB	
CCCN1CCC[C@@H]1c1ccc(Nc2ccccc2)nc1	72214079	WLWHLWXLHRVQCM-QGZVFWFLSA-N	281.403	4.372	0	40	CIAB	
Cc1ccc2ccccc2c1NC(=O)c1ccccc1	89211782	VWHRYWAKDBGQJQ-UHFFFAOYSA-N	261.324	4.401	0	40	CIAB	
CCCCN1CCC[C@H]1c1cccnc1N[C@H](C)CC	108368507	KEFNVNQXCGLYGE-ZBFHGGJFSA-N	275.440	4.229	0	40	CIAB	
COC[C@]1(C)CCC(c2ccc(Cl)cc2)=C(C=O)C1	116885105	HSUJUWAPEWUPSN-MRXNPFEDSA-N	278.779	4.129	0	40	CIAB	
CCCCN1c2cc(F)c(C(=O)O)cc2C(C)=CC1(C)C	223794701	VXQLCAFURFPRAM-UHFFFAOYSA-N	291.366	4.326	0	40	CIAB	
CC(=O)Oc1ccccc1C(=O)C[C@@H](C)CC(C)(C)C	575362015	VCLFGAJFCKBPMV-GFCCVEGCSA-N	276.376	4.257	0	40	CIAB	
FC(F)(F)c1ccc(-c2nc3ccccc3[nH]2)cc1	1235036	BZLJTCPNDNUPHL-UHFFFAOYSA-N	262.234	4.249	0	40	CIAB	
COc1ccc(CCc2ccnc3ccccc23)cc1	1706350	BMXRXEOTOJKART-UHFFFAOYSA-N	263.340	4.029	0	40	CIAB	
Cc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1	2006347	NNYRZQHKCHEXSD-UHFFFAOYSA-N	268.360	4.052	0	40	CIAB	in-vitro
CCCCCCC(=O)Nc1nnc(C2CCCCC2)s1	2070673	OCWHPARPUOKFRW-UHFFFAOYSA-N	295.452	4.495	0	40	CIAB	
CC(C)Cc1ccc([C@@H](C)C(=O)NCc2ccccc2)cc1	2101077	QQLPOACSDWBZPR-MRXNPFEDSA-N	295.426	4.305	0	40	CIAB	biogenic
ClC1=CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3[C@H]2C1	4025660	BWKWEYCCHXBCAS-DJCROIMJSA-N	298.817	4.230	0	40	CIAB	biogenic
C1=C2[C@@H]3CCCC[C@@H]3O[C@@H](CN3CCCCC3)[C@H]2CCC1	4027243	ZLGSKKXUVINAIN-VJANTYMQSA-N	289.463	4.156	0	40	CIAB	biogenic
Cc1cc(C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c2ccccc2n1	4672771	BRNOYXMDJHSFEV-JDFRZJQESA-N	296.414	4.098	0	40	CIAB	
CC(C)(C)C(=O)NCc1cccc(Oc2ccccc2)c1	5351060	MQKUZPLRDSSCGZ-UHFFFAOYSA-N	283.371	4.141	0	40	CIAB	
O=C(CCC1CCCC1)N[C@@H]1CCCc2ccccc21	6602528	UARKXUFURDYIQZ-QGZVFWFLSA-N	271.404	4.151	0	40	CIAB	
CCOc1ccc(-c2csc(-c3ccccn3)n2)cc1	6809624	VKCIBBZGSGBFGO-UHFFFAOYSA-N	282.368	4.271	0	40	CIAB	
Clc1ccc(Oc2cnccn2)c2ccccc12	6876165	ACSYWUUHKVCCBS-UHFFFAOYSA-N	256.692	4.076	0	40	CIAB	
CC[C@@H](C)[C@@H](C(=O)Nc1ncc(C)s1)c1ccccc1	6969184	PPZMBZZDVVIREA-BXUZGUMPSA-N	288.416	4.220	0	40	CIAB	
Cc1cccc(NC(=S)NC2CCCCCC2)c1	7529878	KUZLNFKHXAXMIF-UHFFFAOYSA-N	262.422	4.004	0	40	CIAB	
O=C(NCc1ccccc1Cl)c1cc(Cl)ccc1F	7952166	HBTYKYQUVKOMMB-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
COc1ccc(C(=O)Nc2cccc(C(C)C)c2)c(OC)c1	8157845	QAWVJYZFJWPZBH-UHFFFAOYSA-N	299.370	4.080	0	40	CIAB	
C[C@H](Sc1ccccc1)C(=O)Nc1c(F)cccc1F	8220274	HBZFTJKDUXOIFW-JTQLQIEISA-N	293.338	4.084	0	40	CIAB	
Cc1ccc(OCCC(=O)Nc2cccc(C)c2C)cc1C	12905955	ALRBXUYRVZAPKX-UHFFFAOYSA-N	297.398	4.328	0	40	CIAB	
Cc1cccc(C(=O)Nc2cc(C)nc3ccccc23)c1	13235418	XXKVAJAVTPFNPW-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)Nc2ccc(C)c(F)c2)cc1	13320183	JPDVIGLFHSMJLS-ZDUSSCGKSA-N	286.350	4.325	0	40	CIAB	
CC[C@H](NC(=O)NC1CCCCC1)c1ccc(Cl)cc1	13329009	KWEOVXIVWKCRSI-HNNXBMFYSA-N	294.826	4.423	0	40	CIAB	
CCCCCNC(=O)c1ccccc1CCc1ccccc1	13688350	IRGLUJWJSXQEFZ-UHFFFAOYSA-N	295.426	4.392	0	40	CIAB	
CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(C)c(C)c1	13994506	NMOINGSEYNQGRT-QGZVFWFLSA-N	297.398	4.408	0	40	CIAB	
Cc1cccc(OCc2nc3cc(Cl)ccc3[nH]2)c1C	16903956	QEKROGNCQYVTBP-UHFFFAOYSA-N	286.762	4.412	0	40	CIAB	
O=C(Nc1ccncc1)c1ccc(-c2ccccc2Cl)o1	17585410	ZYIQXKKPWZUSRD-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
CC(=O)c1ccc(OCc2ccccc2)c2ncccc12	34140576	DWSIKCNONKHROY-UHFFFAOYSA-N	277.323	4.016	0	40	CIAB	in-vitro
CCc1ccc(NC(=O)[C@@H](CC)Oc2ccccc2C)cc1	44880280	ZBRLRHPESPOBIM-QGZVFWFLSA-N	297.398	4.354	0	40	CIAB	
c1cnn(-c2ccc(CN3CCC[C@H]4CCCC[C@@H]43)cc2)c1	48264431	LSWMOTYWUFMXAB-MJGOQNOKSA-N	295.430	4.027	0	40	CIAB	
CC[C@@H](NC(=O)Cc1coc2c(C)c(C)ccc12)C(C)C	48264983	GAPOPWGFROQJRI-MRXNPFEDSA-N	287.403	4.143	0	40	CIAB	
O=C(Nc1ccccc1)Nc1ccc(Cl)cc1F	51354119	IBYHQRAEOVSUAQ-UHFFFAOYSA-N	264.687	4.123	0	40	CIAB	
CC1(C)C=CN(c2cc(Cl)cc(Cl)c2)C(S)=N1	54957148	UKGXCDNWAXJPMA-UHFFFAOYSA-N	287.215	4.392	0	40	CIAB	
c1cc(-c2ccc3c(c2)CCCN3)c2ccncc2c1	61123267	NTPXETDHCBNAFA-UHFFFAOYSA-N	260.340	4.260	0	40	CIAB	
Clc1ncccc1[C@H]1CCCN1Cc1ccccc1	72211488	FGLLZCHCONWYJZ-OAHLLOKOSA-N	272.779	4.072	0	40	CIAB	
CCCN1CCCC[C@H]1c1cccnc1N[C@@H](C)CC	72213426	RFGGRYKJUZNIIN-HOCLYGCPSA-N	275.440	4.229	0	40	CIAB	
CCN1CCCC[C@H]1c1ccc(Nc2ccccc2)nc1	72214095	OVSZMZSCQHKXNY-KRWDZBQOSA-N	281.403	4.372	0	40	CIAB	
Cc1cc2ccccc2cc1NC(=O)c1ccccc1	89211784	QLEPFORDVXQPBG-UHFFFAOYSA-N	261.324	4.401	0	40	CIAB	
FC(F)(F)CCc1ccccc1NCc1ccncc1	89813892	ZMKIGEKFGAYZLZ-UHFFFAOYSA-N	280.293	4.189	0	40	CIAB	
CCCC1(COc2ccc(Br)cn2)CCC1	95093847	QZPOHFFQRLKLAV-UHFFFAOYSA-N	284.197	4.193	0	40	CIAB	
CCC[C@H](C)C(=O)c1ccccc1OC(F)(F)F	165252947	HUAIJIBHERIXKL-VIFPVBQESA-N	260.255	4.204	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1conc1-c1ccccc1	225871105	IAJHBROLLXKICQ-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
CC[n+]1c(-c2ccc(Cl)cc2)csc1NCC1CC1	164166	HYRJESYJHBHNFR-UHFFFAOYSA-O	293.843	4.198	0	40	CIAB	
Cc1cccc(NC2CCN(CCc3ccccc3)CC2)c1	2558185	DSWKXTYRMTZUHK-UHFFFAOYSA-N	294.442	4.114	0	40	CIAB	
Cc1ccc(C)c(C(=O)N[C@@H](C)CCc2ccccc2)c1	3431977	PLDBOUKBBXBLEB-INIZCTEOSA-N	281.399	4.055	0	40	CIAB	
C[C@H](NC(=O)c1ccc(-c2ccco2)cc1)c1ccccc1	4598902	LJNFXYLDPZTOHX-AWEZNQCLSA-N	291.350	4.438	0	40	CIAB	
C[C@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1ccccc1	4699744	KNBUEFQZZKXGIC-NSHDSACASA-N	298.773	4.312	0	40	CIAB	
Cc1occc1-c1nnc(S[C@H](C)c2ccccc2)n1C	7236409	RUPZFQHFRREJRL-GFCCVEGCSA-N	299.399	4.237	0	40	CIAB	
CC(C)c1ccc(C(=S)NCCc2ccccc2)cc1	9188101	OUEBMSYKDPOQKR-UHFFFAOYSA-N	283.440	4.318	0	40	CIAB	
O=C(c1nc2ccccc2[nH]1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1	9913599	OOECYCGYHJDWPJ-CHWSQXEVSA-N	296.757	4.203	0	40	CIAB	
CC(=O)C[C@@H](c1ccccc1)c1ccccc1[C@@H](C)N(C)C	17174572	OJRSDRGLDWIRSG-UZLBHIALSA-N	295.426	4.420	0	40	CIAB	
CC(=O)c1ccc(-c2ccccc2Br)s1	20281481	JRAIRAGKWDGNMB-UHFFFAOYSA-N	281.174	4.380	0	40	CIAB	in-vitro
CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NC1CCCC1	20457940	HTCKKVPWYGWAMG-CQSZACIVSA-N	297.851	4.270	0	40	CIAB	
COc1ccc(F)cc1C(=O)Nc1c(C)cc(C)cc1C	23390919	FNTRFGABGJFQJC-UHFFFAOYSA-N	287.334	4.012	0	40	CIAB	
Cc1ccc(-c2nnc(S)n2-c2cc(C)ccc2C)cc1	40163730	NRNGYDICDUIMJZ-UHFFFAOYSA-N	295.411	4.148	0	40	CIAB	
Clc1cc(-c2ccncc2)cc(-c2cccnc2)c1	47215580	HSMRTECXUWKZLE-UHFFFAOYSA-N	266.731	4.464	0	40	CIAB	
CC(C)c1ccc(C(=O)Nc2c(N)cccc2Cl)cc1	50352560	POGUGTOEXURWBP-UHFFFAOYSA-N	288.778	4.298	0	40	CIAB	
CSCc1nnc(S[C@@H]2CCCc3ccccc32)o1	58987342	JGXIHPKMBBEHIG-GFCCVEGCSA-N	292.429	4.102	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)Cc1cccc(Cl)c1	72093976	XKAYDQHUPGQMAC-CYBMUJFWSA-N	281.827	4.215	0	40	CIAB	
C=Cc1ccc(N2CCCc3ccccc32)nc1C	72224970	APIGAYQAJSXAAJ-UHFFFAOYSA-N	250.345	4.117	0	40	CIAB	
Cc1nc(CN(C)[C@H](C)c2ccc(F)cc2)sc1C	78970916	YKAAIKKUZQRCOU-LLVKDONJSA-N	278.396	4.092	0	40	CIAB	
Cc1coc(-c2cc(NCc3ccco3)ccc2C)n1	95429380	IVIGNHTYKINEJR-UHFFFAOYSA-N	268.316	4.164	0	40	CIAB	
CN(C)c1ccc(Nc2nc(-c3ccoc3)cs2)cc1	96124498	WKICCEDVMBQCJW-UHFFFAOYSA-N	285.372	4.213	0	40	CIAB	
CC(C)c1ccccc1OCCNC(=O)Nc1ccccc1	223745141	YNDNWCHWIZSEGK-UHFFFAOYSA-N	298.386	4.011	0	40	CIAB	
Cc1ccc2oc(Cc3cc(F)ccc3F)nc2c1	228952660	CQPRBDGTXARFLC-UHFFFAOYSA-N	259.255	4.005	0	40	CIAB	
O=C(O)c1ccc(-c2ccc([C@@H]3CCCCCN3)cc2)cc1	257286198	PKRYCTFBPSMDEY-SFHVURJKSA-N	295.382	4.257	0	40	CIAB	
FC(F)Sc1c[nH]c2ccc(Br)cc12	1848351072	ZXGRRSZHHXSSIF-UHFFFAOYSA-N	278.121	4.245	0	40	CIAB	
COc1ccc2cc(-c3ccccc3Cl)c(=O)oc2c1	58006	HATZHDHMJOVXHI-UHFFFAOYSA-N	286.714	4.122	0	40	CIAB	biogenic,in-vitro
CCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1	1610506	WRAUUFQVVIUNPW-UHFFFAOYSA-N	283.371	4.263	0	40	CIAB	
O=C(OCC12CC3CC(CC(C3)C1)C2)c1ccccc1	4076244	NBYUHRBKFIGMSD-UHFFFAOYSA-N	270.372	4.060	0	40	CIAB	
Cc1cc(O)cc2c1[C@@H]1CC[C@]3(C)C(=O)CC[C@@H]3[C@@H]1C=C2	4369978	KRCRSBUGDLOMGX-NNFUDEMPSA-N	282.383	4.206	0	40	CIAB	biogenic
CCOCCn1c(/C=C/c2ccccc2)nc2ccccc21	4386302	WWABFHRWFBCLGR-OUKQBFOZSA-N	292.382	4.243	0	40	CIAB	
CCc1ccc(/C=C/C(=O)Nc2ccccc2Cl)o1	5486959	RUWFKGZDZALOHQ-MDZDMXLPSA-N	275.735	4.147	0	40	CIAB	
Cc1cc(Oc2ncnc3ccccc23)ccc1Cl	5697816	ADKUXAPZBCKYJZ-UHFFFAOYSA-N	270.719	4.384	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)o1	8156202	XMZUKRWNFCRLRC-HNNXBMFYSA-N	289.762	4.123	0	40	CIAB	
O=C(Nc1cccc(OC2CCCC2)c1)c1ccsc1	12898509	ONEFNJSCLQIOFZ-UHFFFAOYSA-N	287.384	4.322	0	40	CIAB	
Cc1cc(Oc2ccc(F)c(Cl)c2)ccc1N	14630836	GLGZXEBQBYAKNA-UHFFFAOYSA-N	251.688	4.162	0	40	CIAB	
Cc1ccc(SCCNC(=O)c2cc(C)ccc2C)cc1	14803358	CBQYXIMKDIBGIT-UHFFFAOYSA-N	299.439	4.134	0	40	CIAB	
Cc1nn(C)c(C)c1CN[C@H](C)c1cccc2ccccc12	17316302	SHZKASBTPUVULA-CYBMUJFWSA-N	293.414	4.041	0	40	CIAB	
CNCc1cc(F)ccc1Oc1ccc(F)cc1Cl	37902368	IERWEBWLKPBPPO-UHFFFAOYSA-N	283.705	4.130	0	40	CIAB	
CC(C)[C@@H]1CCCN1C(=O)c1cc2c(s1)CCCCC2	63815262	KMVRFRLYFKASFZ-AWEZNQCLSA-N	291.460	4.278	0	40	CIAB	
O=C(O)[C@H]1C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)o1	70453062	KZPJTWXWGFANBO-QWRGUYRKSA-N	296.244	4.154	0	40	CIAB	
C[C@H](NCc1cc[nH]c1)c1ccc2ccccc2c1	86249442	HUFRCXDSULZOFQ-ZDUSSCGKSA-N	250.345	4.019	0	40	CIAB	
Fc1cc2c(Cl)cc(Cl)nc2cc1Cl	95098248	ISVHWOMVZICIHT-UHFFFAOYSA-N	250.487	4.334	0	40	CIAB	
CC(C)CN(Cc1ccc(S)cc1)CC(C)C	95739993	RFIKFSARQCPCTN-UHFFFAOYSA-N	251.439	4.089	0	40	CIAB	
c1ccc(C2=NN(c3ccccc3)[C@H]3[C@@H]2[C@@H]2CC[C@@H]3C2)cc1	103076467	WESSKLLMYOYFPY-QQTQMKHKSA-N	288.394	4.326	0	40	CIAB	
CCCc1sc(C(F)F)cc1Br	575629454	XYSZJKDFEQFYFH-UHFFFAOYSA-N	255.127	4.401	0	40	CIAB	
C[C@@H]1CCCCN1C(=O)c1c(Cl)cccc1Cl	279242	UFDTUGMGZMXZSK-SECBINFHSA-N	272.175	4.008	0	40	CIAB	
FC(F)Sc1ncc(C(F)(F)F)cc1Cl	1403552	YETWSXKLQUDGAG-UHFFFAOYSA-N	263.618	4.069	0	40	CIAB	
COc1ccc(N[P@](C)(=O)Oc2ccc(F)cc2)cc1	3156659	SPDNPLMSUXQUIN-HXUWFJFHSA-N	295.250	4.148	0	40	CIAB	
O=C(NC1CCCCC1)c1ccccc1Cc1ccccc1	3422872	MXDPFTZKSIRBDQ-UHFFFAOYSA-N	293.410	4.340	0	40	CIAB	
O=C1S/C(=C\C=C\c2ccco2)C(=O)N1c1ccccc1	4387518	KCTVFQLEIJFNLZ-NDUUIVGLSA-N	297.335	4.077	0	40	CIAB	
Cc1ccc(CSc2ccc(-c3cccnc3)nn2)cc1	4391873	OOMITVNAPFWCST-UHFFFAOYSA-N	293.395	4.139	0	40	CIAB	
S=C(CC12CC3CC(CC(C3)C1)C2)N1CCCCC1	4644869	KWAGNVDHUMWQFP-UHFFFAOYSA-N	277.477	4.406	0	40	CIAB	
Fc1ccc(-c2nnc(-c3cc4ccccc4[nH]3)s2)cc1	4775466	VRUTUJQPSWJLCA-UHFFFAOYSA-N	295.342	4.493	0	40	CIAB	
C[C@@H](C(=O)O)[C@H]1c2ccccc2CC[C@@H]1c1ccccc1	5742902	VFTVQUMTMQXQMO-XWIAVFTESA-N	280.367	4.221	0	40	CIAB	
c1cc2c3c(cccc3c1)-c1nc3c(nc1-2)CCCC3	6651913	AOCPATVOHDHQTO-UHFFFAOYSA-N	258.324	4.156	0	40	CIAB	
C[C@@H]1CCCC[C@H]1NC(=S)Nc1ccc(Cl)cc1	6794930	DNSKFXRZTNKOMW-ZWNOBZJWSA-N	282.840	4.205	0	40	CIAB	
Cc1ccc2c(c1C)NC(=O)C[C@@H]2c1ccc(Cl)cc1	7342065	QTXMBAUARHYTHB-OAHLLOKOSA-N	285.774	4.431	0	40	CIAB	
Cc1[nH]c2ccccc2c1/C=N/OCc1ccccc1	11100778	KHDPDHUEOJSTMD-WOJGMQOQSA-N	264.328	4.027	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)[C@H](C)Sc2ccccc2)cc1	20108005	UHLMTLNOLNNALO-CABCVRRESA-N	299.439	4.353	0	40	CIAB	
CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccccc1C	22517321	FMMCZVMQXCTSJN-QGZVFWFLSA-N	297.398	4.408	0	40	CIAB	
O=C(c1ccc(Cl)c(Cl)c1)c1ccccc1F	36961771	UACZXCHQVZEVBY-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
c1ccc(-c2ccc(COCC[C@@H]3CCCCN3)cc2)cc1	42771997	CAOOLJIYECJALD-FQEVSTJZSA-N	295.426	4.402	0	40	CIAB	
Cc1ccc(C[S@@](=O)Cc2cc(C)ccc2C)cc1	58168124	JTJUEDYPGKEBOF-IBGZPJMESA-N	272.413	4.061	0	40	CIAB	
Cc1cccc(NC(=S)Nc2cccc(F)c2C)c1	71325963	HYJUQUSVNPALSI-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
Nc1ncc(-c2cncc3ccccc23)c2ccccc12	75280174	LRPBROTXAMWSLJ-UHFFFAOYSA-N	271.323	4.032	0	40	CIAB	
CCOC(=O)c1[nH]ccc1-c1ccc(Cl)cc1Cl	92721655	WTKYGSQNUJJEAH-UHFFFAOYSA-N	284.142	4.165	0	40	CIAB	
Cc1cccc([C@H](NCc2ccccc2)C(F)(F)F)c1	95347767	CNJZKDUVKMICNI-HNNXBMFYSA-N	279.305	4.388	0	40	CIAB	in-vitro
CC[C@@H](C)CSc1nnc(COc2cccc(C)c2)o1	95410272	VMBLTFAZAGPVBT-LLVKDONJSA-N	292.404	4.095	0	40	CIAB	
CCCOc1ccccc1C(=O)Nc1ccccc1CC	96319258	UABNYOHUMRZNME-UHFFFAOYSA-N	283.371	4.290	0	40	CIAB	
Nc1cccc([C@@H](O)c2ccc(-c3ccccc3)cc2)c1	226293500	ILHWRWDUDRDDJG-IBGZPJMESA-N	275.351	4.018	0	40	CIAB	
C[C@]12CC[C@@H]3[C@H](C(=O)C[C@H]4CCCC[C@@]43C)[C@H]1CCC2=O	245239449	JBPKEBAGOTVAFP-XFRGTPKLSA-N	288.431	4.167	0	40	CIAB	
CCN1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1	387617	MSIQUURSTSWLPX-INIZCTEOSA-N	284.790	4.163	0	40	CIAB	
CCCC(=O)O[C@H](C)COc1ccc([C@H](C)CC)cc1	1583943	DKQPQNIKWZYUME-ZIAGYGMSSA-N	278.392	4.311	0	40	CIAB	
O=C(/C=C/C(Cl)(Cl)Cl)Nc1ccc(Cl)cc1	1608489	HQGDREXJVGMAEY-AATRIKPKSA-N	298.984	4.205	0	40	CIAB	
CCCCO[C@H](C)O[C@@H](CC)c1ccc2c(c1)OCO2	1652142	SCOFMOATLHSRRS-JSGCOSHPSA-N	280.364	4.046	0	40	CIAB	
O=C(c1ccccc1F)c1ccccc1CN1CCCCC1	2515518	GJHOPKXMBBUCBL-UHFFFAOYSA-N	297.373	4.043	0	40	CIAB	
Cc1cccc(O[C@H](C)C(=O)Nc2ccc(Cl)cc2)c1	3515449	ZVWKZJNUFAACJS-GFCCVEGCSA-N	289.762	4.054	0	40	CIAB	
COc1cccc(Nc2nc3ccc(OC)cc3s2)c1	4061294	RSXZMIYAUIITMF-UHFFFAOYSA-N	286.356	4.057	0	40	CIAB	
CC[C@@H]1CN2CCSc3c([nH]c4ccccc34)[C@@]2(C)C1	4064933	OUBVLROWASLLMT-YVEFUNNKSA-N	286.444	4.221	0	40	CIAB	biogenic
Cc1ccc(-n2ncc(-c3cccc(Cl)c3)c2N)cc1	4290737	VTQUQDMMFKOBLY-UHFFFAOYSA-N	283.762	4.083	0	40	CIAB	
O=C(Cc1ccccc1Cl)N[C@H]1CCCc2ccccc21	5442790	PYAIAQZBMYRISA-KRWDZBQOSA-N	299.801	4.076	0	40	CIAB	
CCCNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1	5793409	VFCZZLBWIRVEID-UHFFFAOYSA-N	296.745	4.055	0	40	CIAB	
CCOc1ccccc1C(=O)Nc1ccc2ccccc2c1	6048587	BNBXKZRHIFHZCS-UHFFFAOYSA-N	291.350	4.491	0	40	CIAB	
O=C(NCC1CCCCC1)c1ccc(Cl)cc1Cl	6862889	KWECHCAMZASQBS-UHFFFAOYSA-N	286.202	4.304	0	40	CIAB	
C[C@@H](NC(=S)Nc1ccc(F)cc1)c1ccc(F)cc1	7676257	FIFGRKSHOXTIPV-SNVBAGLBSA-N	292.354	4.012	0	40	CIAB	
C[C@H](NC(=S)Nc1ccccc1F)c1ccc(F)cc1	7676280	DUMQQFFJJOSFKA-JTQLQIEISA-N	292.354	4.012	0	40	CIAB	
Cc1cc(NC(=O)C[C@H]2C=CCC2)ccc1Br	8076772	DBGKHZJHCGJWHZ-NSHDSACASA-N	294.192	4.052	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2ccc(Cl)cc2)cc1	10332359	JGJWFRKKAFSIEL-UHFFFAOYSA-N	273.763	4.220	0	40	CIAB	
Cc1nn(CCC(=O)c2ccc(Cl)cc2)c(C)c1Cl	12357689	XXXCFLVYMCRBDG-UHFFFAOYSA-N	297.185	4.080	0	40	CIAB	
O=C(C[C@H]1C=CCC1)Nc1ccc2c(c1)OC1(CCCC1)O2	12594403	LPRBHFBWMMFYQG-ZDUSSCGKSA-N	299.370	4.023	0	40	CIAB	
O=C(c1cc2ccccc2[nH]1)N1CCC[C@@H]1c1cccs1	12762794	RGVSRGAFLCXAFP-OAHLLOKOSA-N	296.395	4.207	0	40	CIAB	
CSc1ccc([C@H](C)NCCc2ccccc2F)cc1	20012237	PHNPXKLOMCKKTM-ZDUSSCGKSA-N	289.419	4.441	0	40	CIAB	
CCc1c(C=O)c(C)n(-c2ccc(Cl)cc2)c1C	22122265	RKMKZHVTRCZJDU-UHFFFAOYSA-N	261.752	4.122	0	40	CIAB	
C[C@H]1Cc2ccccc2N1C(=O)c1cc2c(s1)CCCC2	25470113	KCYRJAMBYCQRCY-LBPRGKRZSA-N	297.423	4.218	0	40	CIAB	
C[C@H](c1cc2ccccc2o1)N(C)C(=O)/C=C/c1ccco1	32754285	SVJKEKKIUYTSEN-WTNCMQEWSA-N	295.338	4.259	0	40	CIAB	
Cc1ccc(-c2cc(C(=O)NC3CCCCCC3)on2)cc1	33148171	XOIBDHIQBIOGHW-UHFFFAOYSA-N	298.386	4.103	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)c2c(F)cccc2F)cc1	37354777	XDGSEVURZLFNCZ-UHFFFAOYSA-N	274.310	4.493	0	40	CIAB	
CSc1ccc(NC(=O)N[C@@H]2CCCC[C@@H]2C)cc1	48475903	VTNHXGIUXUCIKH-SMDDNHRTSA-N	278.421	4.109	0	40	CIAB	
Cc1cncc([C@@H]2CCCCN2Cc2ccccc2)c1	72211366	VTGRMLATXXBCTQ-SFHVURJKSA-N	266.388	4.117	0	40	CIAB	
CC(=O)N1CCC[C@@H]1c1cccc(-c2cccc(C)c2C)n1	72365362	UPUGMRQQMPXMSH-LJQANCHMSA-N	294.398	4.049	0	40	CIAB	
Cc1c(N)cccc1-c1nc2c(Cl)ccc(Cl)c2[nH]1	73634751	SWFKLVLXUHFKOO-UHFFFAOYSA-N	292.169	4.427	0	40	CIAB	
Cc1cc(OCC(C)C)cc(C)c1Br	95915446	MALUOMNAXSCDTH-UHFFFAOYSA-N	257.171	4.101	0	40	CIAB	
c1ccc(OC2CCCC2)c(N[C@H]2CCCSC2)c1	95983201	LRPKYURLNWTTIK-ZDUSSCGKSA-N	277.433	4.316	0	40	CIAB	
F/C(=C\Oc1ccc(Br)cc1)C(F)(F)F	98210822	XHXYUOXTORUBHZ-YVMONPNESA-N	285.034	4.201	0	40	CIAB	
CC(C)c1ccc(NC(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)cc1	100234748	FENAYPKCMGFJNM-XPKDYRNWSA-N	288.460	4.285	0	40	CIAB	
CCCCn1c(C)c(CNCCC)c2cc(OC)ccc21	223765891	KZLLWMJWSNNFGH-UHFFFAOYSA-N	288.435	4.258	0	40	CIAB	
Cc1cc2c(cc1C(=O)O)[C@H](C)CC(C)(C)N2C(C)C	223777750	UCACQQPZTYZZLO-GFCCVEGCSA-N	275.392	4.194	0	40	CIAB	
COc1ccc(CCC(=O)Nc2ccc(C)c(C)c2)cc1C	225557538	YBKTYPPWURMLMH-UHFFFAOYSA-N	297.398	4.192	0	40	CIAB	
Cc1ccc2c(c1)[C@H](C)CC(C)(C)N2[C@H](C(=O)O)C(C)C	260624964	XAPGRDQWVUOTJH-CJNGLKHVSA-N	289.419	4.196	0	40	CIAB	
COc1ccccc1N[C@H]1C[C@H](C)Nc2c(C)cccc21	1477292	CMVPMAVSRLNZAF-BBRMVZONSA-N	282.387	4.361	0	40	CIAB	
c1ccc(CCSc2nc3ccccc3s2)nc1	1768336	WVFDNLKTPXHTCJ-UHFFFAOYSA-N	272.398	4.026	0	40	CIAB	
O=C(Nc1ccc2[nH]c3c(c2c1)CCCC3)c1cccs1	2637955	SCMZYSLHGNIBMH-UHFFFAOYSA-N	296.395	4.361	0	40	CIAB	
COc1ccc(N[P@@](C)(=O)Oc2ccc(F)cc2)cc1	3156660	SPDNPLMSUXQUIN-FQEVSTJZSA-N	295.250	4.148	0	40	CIAB	
C[C@H]1CCc2cc(NC(=O)c3ccccc3)sc2C1	4284323	GBCBUMSKIQFZTB-NSHDSACASA-N	271.385	4.125	0	40	CIAB	
Nc1ccc2nc(-c3ccc(Cl)cc3Cl)[nH]c2c1	5448566	VHSUSDMHACERNA-UHFFFAOYSA-N	278.142	4.119	0	40	CIAB	
C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1	6604802	SIJWDCKHVSCYOL-CQSZACIVSA-N	297.398	4.390	0	40	CIAB	
CCOc1ccc(CNC2CCCCCC2)cc1OCC	8324854	PHHUBQLHHRYRSK-UHFFFAOYSA-N	291.435	4.296	0	40	CIAB	
CCS[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1	9137112	NOOGBYQFBIHEPB-QGZVFWFLSA-N	283.396	4.094	0	40	CIAB	
Cc1cccc(NC(=O)N[C@@H](C)c2ccc(C)cc2C)c1	17008846	MTJAZLOKMVCSIB-HNNXBMFYSA-N	282.387	4.495	0	40	CIAB	
Cc1cc2cc(OC(F)(F)F)ccc2nc1Cl	19721585	AXHKNUNETXTSNR-UHFFFAOYSA-N	261.630	4.095	0	40	CIAB	
CCc1c(C=O)c(C)n(-c2cccc(C)c2C)c1C	22122180	UNKXOJJSLOICBD-UHFFFAOYSA-N	255.361	4.086	0	40	CIAB	
Brc1cccc(Nc2nc3ccccc3o2)c1	32686250	CJZMREYRBJFBEO-UHFFFAOYSA-N	289.132	4.334	0	40	CIAB	
O=C(Cc1cccs1)c1ccc(Br)cc1F	38126064	QNIXQHHXRJPWLJ-UHFFFAOYSA-N	299.164	4.075	0	40	CIAB	
CCOC(=O)CCCC(=O)c1c(C)c(C)c(C)c(C)c1C	43214445	UHNOAZZSVRXCPN-UHFFFAOYSA-N	290.403	4.145	0	40	CIAB	
CCc1ccc(NC(=O)[C@H](CC)Oc2ccccc2C)cc1	44880283	ZBRLRHPESPOBIM-KRWDZBQOSA-N	297.398	4.354	0	40	CIAB	
Nc1cccc(-c2nc3c(Cl)cccc3s2)c1	45920782	BYMPUZXDDAJQBS-UHFFFAOYSA-N	260.749	4.199	0	40	CIAB	
Cc1ccsc1CNC(=O)Nc1ccc(F)c(Cl)c1	48345675	FFFGEYPASLZRPQ-UHFFFAOYSA-N	298.770	4.171	0	40	CIAB	
Cc1ccc2nc([C@H]3CCN(CC4CCCCC4)C3)[nH]c2c1	49168986	FYFSGUSCZXAUPG-INIZCTEOSA-N	297.446	4.241	0	40	CIAB	biogenic,in-vitro
CCCCCOc1ccc(Br)cc1C	82441951	AVQLUDJLLXWOPR-UHFFFAOYSA-N	257.171	4.327	0	40	CIAB	
Cc1nc2c(s1)[C@@H](NCc1cc3ccccc3[nH]1)CCC2	95421300	YKGYOBTTXFDPGA-HNNXBMFYSA-N	297.427	4.100	0	40	CIAB	
Cc1ccc([C@H](C)NC[C@H]2CCO[C@@H]2c2ccccc2)o1	95423207	RXLNNAORZVYGRN-YXJHDRRASA-N	285.387	4.016	0	40	CIAB	
CSc1ccc(C)c(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c1	95463135	MUNJTZGWVHLJIB-HZPDHXFCSA-N	297.423	4.459	0	40	CIAB	
CC[C@H](/C=C\C1=C(C)CCCC1(C)C)OC(C)=O	206381727	ZFLGHRQDYOPHNY-CFYYFVFUSA-N	250.382	4.411	0	40	CIAB	
Clc1ccc(-c2nnc(-c3ccccc3Cl)o2)cn1	166093	XWHYQRPTRUWYMS-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
O=C(Cc1ccccc1F)Nc1cccc2ccccc12	363487	YREWXZFCPNAUIH-UHFFFAOYSA-N	279.314	4.160	0	40	CIAB	
CC[C@@H](C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F	1006474	PVCCBOHBSNUOBJ-SSDOTTSWSA-N	279.689	4.343	0	40	CIAB	
COc1ccc(CCC(=O)c2c(C)cccc2C)cc1	2516564	ZNWSCHHKHFSCGZ-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
C[C@@H]1C[C@@H](C)CN(C(=S)Nc2ccccc2Cl)C1	3209062	VQSVGBAQGZCZOV-GHMZBOCLSA-N	282.840	4.015	0	40	CIAB	
Cc1ccc(NC(=O)C[C@H](C)c2ccc(C)cc2)cc1	3846363	LNGVHWRENPWADV-HNNXBMFYSA-N	267.372	4.436	0	40	CIAB	biogenic
CCCS[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1	4672131	FHHQODAUDUNTRL-GOSISDBHSA-N	297.423	4.484	0	40	CIAB	
Fc1ccc(-c2ccc(Nc3cccc(F)c3)nn2)cc1	4968265	PMLYFFZEBOJYQG-UHFFFAOYSA-N	283.281	4.165	0	40	CIAB	
CC(C)c1ccccc1Oc1coc2cc(O)ccc2c1=O	5686026	OOJQSGBGFRAFDS-UHFFFAOYSA-N	296.322	4.414	0	40	CIAB	
C[C@@H](NC(=O)C1CCCCC1)c1ccc2c(c1)CCCC2	8267412	ICXISTXRTAHPSN-CQSZACIVSA-N	285.431	4.323	0	40	CIAB	
Cc1ccccc1Nc1ccc(Br)cc1C=O	8703709	UCTIMEUXJZKLMA-UHFFFAOYSA-N	290.160	4.314	0	40	CIAB	
O=C(Nc1cccc(/C=C/c2ccccn2)c1)c1ccoc1	12108885	YAZUDUNIFACJJW-BQYQJAHWSA-N	290.322	4.097	0	40	CIAB	
Cn1/c(=N/c2ccc(Cl)cc2)sc2ccccc21	13161715	REKRGCCHFORPEM-PEZBUJJGSA-N	274.776	4.126	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=S)Nc2ccccc2)cc1	13816038	IVYMGZFTVVUMJF-CYBMUJFWSA-N	270.401	4.043	0	40	CIAB	
CCN(C(=O)c1cc2ccccc2o1)c1ccc(F)cc1	14139421	DUDSOLUOFZZZQY-UHFFFAOYSA-N	283.302	4.239	0	40	CIAB	
Nc1ccc(Oc2ccccc2F)cc1C(F)(F)F	14630339	HEKLMSKCXDEVRQ-UHFFFAOYSA-N	271.213	4.219	0	40	CIAB	
CC(C)[C@@H](C)N[C@@H](C)c1ccccc1Br	20523197	XJAPQHHCMRESGA-MNOVXSKESA-N	270.214	4.144	0	40	CIAB	
C[C@H](CC(=O)O)CC(=O)c1ccc(-c2ccccc2)cc1	34128116	AFGNBPYPCPUOEN-ZDUSSCGKSA-N	282.339	4.037	0	40	CIAB	
FC(F)(F)c1ccccc1-c1ccc(CNC2CC2)o1	36818820	RNJWWYQJGXGSNN-UHFFFAOYSA-N	281.277	4.217	0	40	CIAB	in-vitro
CC[C@@H](C(=O)c1cc(F)ccc1OC)c1ccccc1	36944224	QEXCOBJOCGEUHQ-CQSZACIVSA-N	272.319	4.211	0	40	CIAB	
CC[C@H]1CCCN(C(=O)Nc2ccc(C)cc2Cl)C1	40096871	BXKGDZUKDYBBHR-LBPRGKRZSA-N	280.799	4.302	0	40	CIAB	
Cc1cc(C(=O)c2cc(F)cc(F)c2)ccc1Cl	43210114	IZLQIPNDGIEQSR-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Cc1cc(SC(C)(C)C)ncc1[C@@H](N)c1ccccc1	72223873	OURJZGZVUCPSIX-INIZCTEOSA-N	286.444	4.329	0	40	CIAB	
COc1cc(C)c(C(=O)NCc2ccccc2)cc1C(C)C	75910468	QZPLSMPXDIFZDG-UHFFFAOYSA-N	297.398	4.057	0	40	CIAB	
CCC[C@H]1[C@H](C)CCCN1C(=O)c1ccc(Cl)s1	84740576	IVGHVZBOBZYWNI-MNOVXSKESA-N	285.840	4.442	0	40	CIAB	
CSc1ccc(C(=O)c2c(F)cccc2Cl)cc1	95917255	PFEHGVZCORGHFR-UHFFFAOYSA-N	280.751	4.432	0	40	CIAB	
COc1ccc2cc([C@@H]3CC(=O)C[C@H](C)C3)ccc2c1	206503880	JAQDUSAFXSHFAH-WBMJQRKESA-N	268.356	4.321	0	40	CIAB	in-vitro
CC(C)CCOc1ccc(NC(=O)CC2(C)CC2)c(F)c1	1530290772	ICESJCFSTIJOOO-UHFFFAOYSA-N	293.382	4.379	0	40	CIAB	
CCc1oc2ccccc2c1C(=O)CCN1CCCCC1	98373	RWTINHUYFIZICV-UHFFFAOYSA-N	285.387	4.054	0	40	CIAB	
CC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C	128097	OTOMALVKPCXLLJ-UHFFFAOYSA-N	270.115	4.159	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1)Nc1ccccc1Cl	383544	ARLIVNYPDRCUHH-UHFFFAOYSA-N	280.154	4.175	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccccc2Cl)c(C)c1	557930	TWFHEVKIQRMYML-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
CCCCn1cnc2scc(-c3ccc(C)cc3)c2c1=O	1778439	OSRWDRTWSZYKJS-UHFFFAOYSA-N	298.411	4.234	0	40	CIAB	
O=C1C[C@@H](c2ccccc2F)Sc2ccccc2N1	2784008	GGXFXYALXNFSMA-AWEZNQCLSA-N	273.332	4.001	0	40	CIAB	
Cc1cc(C)c(C(=O)N[C@H](C)c2ccccc2)c(C)c1	3156020	HYYXXNGNQXAHFS-OAHLLOKOSA-N	267.372	4.103	0	40	CIAB	
COc1ccc(NC(=S)Nc2ccc(C)c(C)c2)cc1	3296808	DLXAPWIPFCLVQI-UHFFFAOYSA-N	286.400	4.121	0	40	CIAB	
CSc1nc2ccccc2n1C(=O)/C=C/c1ccccc1	4275650	DBWOQNMPPNETKO-VAWYXSNFSA-N	294.379	4.112	0	40	CIAB	
COc1ccc2sc(Nc3ccccc3F)nc2c1	5122872	HKLSQZDEGWUJMK-UHFFFAOYSA-N	274.320	4.188	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)Nc1ccccc1OC	5420940	YBLSBESUVMFEFF-CYBMUJFWSA-N	278.396	4.033	0	40	CIAB	
CCN(CC)[P@@](=O)(OC=C(Cl)Cl)OC(C)C	5453904	NVLBKOVHUMZMLE-MRXNPFEDSA-N	290.127	4.154	0	40	CIAB	
CCC(=O)Nc1ccc2oc(-c3ccc(CC)cc3)nc2c1	5911780	GHYPPTGSDADOOM-UHFFFAOYSA-N	294.354	4.406	0	40	CIAB	
C[C@H]1CCC[C@@H](NC(=O)Nc2cccc(Cl)c2)[C@@H]1C	6199857	VHKKREFCQLNRKR-MISXGVKJSA-N	280.799	4.286	0	40	CIAB	
c1ccc(NN2C(c3ccccc3)=N[C@H]3CCCC[C@@H]32)cc1	6222887	UXVLZFXHDHJVJW-ROUUACIJSA-N	291.398	4.087	0	40	CIAB	
CC(C)Oc1ccc([C@@H](CCN)C2CCCCC2)cc1	6814286	TVPLXFFKIHRXIQ-SFHVURJKSA-N	275.436	4.487	0	40	CIAB	
Cc1cc(C)cc(CSCC(=O)Nc2ccccc2)c1	7208879	XQKASWODXUETAX-UHFFFAOYSA-N	285.412	4.175	0	40	CIAB	
CCc1cccc2c(-c3csc(NC4CC4)n3)c[nH]c12	7274542	JXMZSQVJMGULAB-UHFFFAOYSA-N	283.400	4.428	0	40	CIAB	
Fc1ccc(-c2nnc(SCc3ccccc3)o2)cc1	8811246	VSLZPIQPBVATNR-UHFFFAOYSA-N	286.331	4.168	0	40	CIAB	
CCOc1ccc(CNc2ccc(C)cc2C)cc1	21520171	VATPDCMZBFZEBH-UHFFFAOYSA-N	255.361	4.314	0	40	CIAB	
COc1cccc2oc(C(=O)c3ccc(C)c(C)c3)cc12	32869616	NDYSONKKNWCFAJ-UHFFFAOYSA-N	280.323	4.289	0	40	CIAB	
CC(C)(C)[C@H](NC(=O)Nc1cccnc1)c1cccs1	40151199	AWCQQSSDRVTDOC-CYBMUJFWSA-N	289.404	4.052	0	40	CIAB	
O=C(/C=C/c1ccccc1)N1CCC(c2cccs2)CC1	75157011	VXHWMQHBGFQNJR-CMDGGOBGSA-N	297.423	4.168	0	40	CIAB	
Cc1nc(Cl)cc(N2CC[C@H](C)C[C@@H]2c2ccco2)n1	84271803	RRUIQUQAVKSMFP-CMPLNLGQSA-N	291.782	4.009	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@@H]1CSC(F)(F)F	91252852	FKMNWXAEEYISIP-SECBINFHSA-N	299.358	4.029	0	40	CIAB	
CSc1ccc(C)c(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c1	95463137	MUNJTZGWVHLJIB-JKSUJKDBSA-N	297.423	4.459	0	40	CIAB	
O=C(NC1CCCCC1)O[C@@H]1C[C@]23CCC[C@@H]2[C@@H]1CC3	100985759	NIVUAVHMNBXEKL-KLZNWCGWSA-N	277.408	4.014	0	40	CIAB	
COC(=O)c1sc2ccccc2c1OCc1ccccc1	165726843	ICZZWAMTKNHVNY-UHFFFAOYSA-N	298.363	4.267	0	40	CIAB	
CC1=CC(C)(C)N(Cc2ccc(C(=O)O)o2)c2ccccc21	223231868	TZNWWGUWQYLVGI-UHFFFAOYSA-N	297.354	4.180	0	40	CIAB	
c1ccc(Cc2nc3cc(-n4cccc4)ccc3o2)cc1	226246593	XQPDULQNTWDPGE-UHFFFAOYSA-N	274.323	4.209	0	40	CIAB	
FCc1cc2c(Br)cccc2nc1Cl	685937488	YJSLZHRLZVNNEP-UHFFFAOYSA-N	274.520	4.120	0	40	CIAB	
O=C(Nc1ccccc1)N1CCC[C@H]1c1cccs1	141829	KJBFKFRLLIRLTK-ZDUSSCGKSA-N	272.373	4.117	0	40	CIAB	
C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1	3515030	IMVJFNIGCYARPC-LLVKDONJSA-N	291.803	4.459	0	40	CIAB	
CCN(CC)C[C@@H]1CCCCCCCCCCC1=O	3593581	QRWPFCOKFVKQLA-INIZCTEOSA-N	267.457	4.428	0	40	CIAB	
Cc1ccc(-n2c(C)nnc2SCc2ccccc2)cc1	4356152	MBMIHFZZHVADMT-UHFFFAOYSA-N	295.411	4.176	0	40	CIAB	
O=C(NCCC1=CCCCC1)c1ccc(C(F)(F)F)cc1	4700598	ZBRXPDRTWPBALL-UHFFFAOYSA-N	297.320	4.326	0	40	CIAB	
CCC(C)(C)C(=O)Nc1ccccc1C(F)(F)F	5501363	BNSZOEJRQPOGEH-UHFFFAOYSA-N	259.271	4.080	0	40	CIAB	
CCC[C@@H](C)NC(=O)C(c1ccccc1)c1ccccc1	6944623	PGTARPMSTFKRAK-OAHLLOKOSA-N	281.399	4.123	0	40	CIAB	
O=Cc1cc(Br)ccc1Nc1ccccc1F	8732600	DXBSUYPCOHXWNK-UHFFFAOYSA-N	294.123	4.144	0	40	CIAB	
Cc1cccc(NC(=O)c2cc(F)c(Cl)cc2Cl)n1	12526862	QEAMNIGFYBXMKA-UHFFFAOYSA-N	299.132	4.088	0	40	CIAB	
Cc1ccc(NC(=O)Nc2c(Cl)cccc2Cl)cn1	13140245	UGOAVFCPVAZKHK-UHFFFAOYSA-N	296.157	4.341	0	40	CIAB	
CC(C)(C)c1csc(NCCc2ccccc2)n1	13998354	RVUDIFZOLGXAQJ-UHFFFAOYSA-N	260.406	4.095	0	40	CIAB	
CCc1ccc(Oc2ccc(Br)cc2N)cc1	14631037	ISBJFNLALYSHFU-UHFFFAOYSA-N	292.176	4.386	0	40	CIAB	
Cc1cccc(C)c1NCCOc1c(C)cccc1C	19738031	ZCTOMGQPKGOUGY-UHFFFAOYSA-N	269.388	4.411	0	40	CIAB	
Cc1ccc(C(=O)c2cc3ccccc3o2)c(C)c1	20362295	QHBHVHZWOSVBAB-UHFFFAOYSA-N	250.297	4.281	0	40	CIAB	
CCc1ccccc1NC(=O)[C@H](CC)Oc1cccc(C)c1	22533356	NAWRYAWSMQCURK-SFHVURJKSA-N	297.398	4.354	0	40	CIAB	
C[C@@H]1CCC[C@H](NC(=O)Cc2ccc3ccccc3c2)[C@@H]1C	26686580	FIPKSOJZEKDJSU-CLCXKQKWSA-N	295.426	4.323	0	40	CIAB	
C[C@@H](NC(=O)CC(C)(C)C)c1ccc(-n2cccc2)cc1	28304901	BSGINMHLFCGOSB-CQSZACIVSA-N	284.403	4.091	0	40	CIAB	
O=C(c1cccc(F)c1)c1c[nH]c2cc(Cl)ccc12	36947564	KULLQUYKBHVYBG-UHFFFAOYSA-N	273.694	4.191	0	40	CIAB	
N[C@@H](Cc1ccccc1)c1cc(Cl)cc(Cl)c1	38127085	VVJATHWMCGHNDW-AWEZNQCLSA-N	266.171	4.236	0	40	CIAB	
CC(C)Oc1ccccc1[C@@H](C)NC(=O)c1ccsc1	48342854	YJRMHVWLENIJCW-GFCCVEGCSA-N	289.400	4.026	0	40	CIAB	
C[C@H]1C[C@H]1c1ccc(CCC(=O)N(C)C2CCCCC2)o1	53159727	RKLYIYVXKGASEQ-XJKSGUPXSA-N	289.419	4.127	0	40	CIAB	
Cc1cccc(OCc2ccccc2Br)c1	70238171	NXLFVXUMVVQPGL-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	
Cc1cc([C@@H]2CCCN2C(=O)c2ccccc2)c[nH]c1=S	72218267	GFUNHIMEWZEKSJ-HNNXBMFYSA-N	298.411	4.030	0	40	CIAB	
CC[C@H](C)Oc1c(C)cc(Br)cc1C	95095301	OFSSMVIPJDJQFF-JTQLQIEISA-N	257.171	4.243	0	40	CIAB	
CC[C@H](C)NC(=O)[C@@H](CC)Sc1ccc(Cl)cc1	216268987	IPSJOOMZKLNYSW-GXFFZTMASA-N	285.840	4.125	0	40	CIAB	
CCCCC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1	299817084	ARMHZEVLKNFPAJ-KRWDZBQOSA-N	273.420	4.222	0	40	CIAB	in-vitro
CCC(CC)C(=O)c1cc(F)cc(C(F)(F)F)c1	575361156	SLVRMSIEBIDKEE-UHFFFAOYSA-N	262.246	4.463	0	40	CIAB	
Cc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1C	363495	TWGLBBBPXSGVAR-UHFFFAOYSA-N	260.720	4.176	0	40	CIAB	
CCCC(=O)Nc1ccc2nc(SCC)sc2c1	526623	JIKBOUIARXSODZ-UHFFFAOYSA-N	280.418	4.147	0	40	CIAB	
O=C(Nc1cccc(F)c1)c1cc(Cl)ccc1Cl	577974	SVIAPIZQZNOHHE-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
Cc1cc(=O)n(Cc2ccc(Cl)cc2)c2c(C)cccc12	1394031	HKGOBTGZOFLASD-UHFFFAOYSA-N	297.785	4.320	0	40	CIAB	
FC(F)=C(F)CCSc1nccn1-c1ccccc1	1398633	UNLDWRSSSOWMKS-UHFFFAOYSA-N	284.306	4.432	0	40	CIAB	
Cc1cccc(NC(=O)CCCOc2ccccc2C)c1	1772472	ZPECYHARAZFUGT-UHFFFAOYSA-N	283.371	4.101	0	40	CIAB	
CC[C@]1(C)C[C@@](CCNCc2ccco2)(C(C)C)CCO1	2109815	BDNLJAUVIBLENP-MSOLQXFVSA-N	293.451	4.381	0	40	CIAB	biogenic
S=C(NCc1ccc(Cl)cc1)C1CCCCC1	3348933	JYNKYYKTUHYGQA-UHFFFAOYSA-N	267.825	4.337	0	40	CIAB	
Cc1ccc(NC(=O)c2csc3c2CCCC3)cc1	4173255	SXSPVZJAPCNBIB-UHFFFAOYSA-N	271.385	4.188	0	40	CIAB	
CCCCOc1ccc(NC(=O)c2ccccc2OC)cc1	4604009	GPUWBBDTXDSAQX-UHFFFAOYSA-N	299.370	4.126	0	40	CIAB	
CC(C)[C@@H]1O[C@H]([C@@H](C)c2ccccc2)OCC1(C)C	4723101	CPWDBSWFAGSNKH-CWRNSKLLSA-N	262.393	4.214	0	40	CIAB	
Fc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1	5101916	IHOGSMOPGCAFJK-IZZDOVSWSA-N	266.275	4.046	0	40	CIAB	
Cc1cc(C)cc(NC(=S)N[C@H]2CCC[C@@H](C)[C@@H]2C)c1	5637166	GWHZBIVDQCOLDI-YCPHGPKFSA-N	290.476	4.415	0	40	CIAB	
COc1ccc(C)cc1NC(=O)Nc1ccc(Cl)cc1	5750549	FXJKODWVPODVRD-UHFFFAOYSA-N	290.750	4.301	0	40	CIAB	
O=C(O)[C@H](Sc1ccc2ccccc2n1)c1ccccc1	6816441	QUDYIIXWNCAAQA-MRXNPFEDSA-N	295.363	4.153	0	40	CIAB	
Cc1ccc(CNC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1	7007359	CRPNKXJMOYOFOQ-UHFFFAOYSA-N	292.382	4.023	0	40	CIAB	
O=C1c2ccccc2N[C@H](c2ccc(Cl)cc2)N1C1CC1	7885998	NJJUFBHLLXLIPG-INIZCTEOSA-N	298.773	4.069	0	40	CIAB	
O=C(CNc1cccc(C(F)(F)F)c1)c1ccccc1	12336803	HKNTZOUVRDYQAI-UHFFFAOYSA-N	279.261	4.000	0	40	CIAB	
Cc1cccc(NCc2cc3cc(C)cc(C)c3[nH]c2=O)c1	12492999	RIOUAQAWRZFYPP-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
Cc1csc(NC(=O)c2cccc(Cl)c2Cl)n1	15007747	OUAXJYGZMDLKAE-UHFFFAOYSA-N	287.171	4.011	0	40	CIAB	
OCc1cc(Cl)ccc1OCc1ccccc1Cl	17008906	URXXPMNWRVFHOQ-UHFFFAOYSA-N	283.154	4.065	0	40	CIAB	
O=C(Nc1ccccn1)c1ccccc1-c1ccccc1	25714361	KSAQMCXOLJMWAQ-UHFFFAOYSA-N	274.323	4.001	0	40	CIAB	
CCCCc1ccc(NC(=O)c2ccc(C)c(N)c2)cc1	37287142	KABWEFVZXUMKKJ-UHFFFAOYSA-N	282.387	4.172	0	40	CIAB	
Clc1cc(Cl)c2ccccc2c1O[C@H]1CCCNC1	42774498	FAQKCHBBUKLKOI-JTQLQIEISA-N	296.197	4.277	0	40	CIAB	
CC(C)(C)C[C@H](NC(=O)C1CCC1)c1ccc(F)cc1	48324225	IJSIPESTLFQPRA-HNNXBMFYSA-N	277.383	4.219	0	40	CIAB	
COc1ccccc1[C@H]1CCCCN1C(=O)OC(C)(C)C	72221487	HWRAZEUIHKIQLK-CQSZACIVSA-N	291.391	4.157	0	40	CIAB	
Cc1cc(O)c(C(C)C)cc1C(=O)c1ccccc1	75870647	YVIUAANGYLMHMN-UHFFFAOYSA-N	254.329	4.055	0	40	CIAB	
Cc1cccc([C@H]2CCCCN2C2CCOCC2)c1C	95457126	VOFNPIGJHFXMGT-GOSISDBHSA-N	273.420	4.009	0	40	CIAB	
Cc1cccc(NC(=O)N[C@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)c1C	100796319	VVQVWHQLBLTNKF-KLHDSHLOSA-N	286.419	4.250	0	40	CIAB	
CC[C@H](Oc1cccc(C)c1C)C(=O)N(C)c1ccccc1	216326707	ARTPTICSDNPIPZ-KRWDZBQOSA-N	297.398	4.124	0	40	CIAB	
Cc1ccc(C[C@H](Sc2ccccc2)C(=O)O)c(C)c1	225026681	CRFYJCKKZDJOCH-INIZCTEOSA-N	286.396	4.091	0	40	CIAB	
CC(C)(C)CC(=O)c1c(F)c(F)c(F)c(F)c1F	575358636	JODGCPZWNPALJQ-UHFFFAOYSA-N	266.209	4.001	0	40	CIAB	
Clc1ccc(SCc2cn3ccsc3n2)cc1	193642	XGAGHBMKLFTMNK-UHFFFAOYSA-N	280.805	4.342	0	40	CIAB	
Cc1ccc(/C=C/C(=O)OCc2ccc(Cl)cc2)cc1	1788379	IGDHVLVCRPKDQN-DHZHZOJOSA-N	286.758	4.405	0	40	CIAB	
O=C1Nc2ccccc2S[C@H]1c1ccccc1Cl	2042509	XDKZXDSSDXXIBU-ZDUSSCGKSA-N	275.760	4.126	0	40	CIAB	
O=C(c1cccc(CN2CCCCC2)c1)c1ccccc1F	2515021	KNUXWEHZLMMZHE-UHFFFAOYSA-N	297.373	4.043	0	40	CIAB	
O=C(O)/C=C\c1ccc(-c2ccc(Cl)cc2)cc1	4918889	AZQVAMURVZRSHY-KMKOMSMNSA-N	258.704	4.105	0	40	CIAB	
CC[C@@H](CCCCCCCCCCC(=O)O)C(=O)O	5317350	IEYDLPSFMLCMPX-ZDUSSCGKSA-N	272.385	4.083	0	40	CIAB	
O[C@](c1ccccc1)(c1ccccn1)c1ccccc1Cl	5395149	CUQHKAXZPAUZJH-SFHVURJKSA-N	295.769	4.019	0	40	CIAB	
CC(=O)c1cc2c(cc1O)oc1c(C)ccc(C)c12	5430646	WSSVACUQZZCDCW-UHFFFAOYSA-N	254.285	4.111	0	40	CIAB	biogenic
Cc1cc2nc(C)n(Cc3ccccc3F)c2cc1C	6767825	WQWINBWGKTWXRG-UHFFFAOYSA-N	268.335	4.149	0	40	CIAB	
Cc1cc(F)ccc1C(=O)Nc1cccc(C)c1C	6860706	RKZXHHGYPAFZBC-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
CCc1ccccc1NC(=S)NCCCc1ccccc1	6945629	JGHXZMXBYQJUDE-UHFFFAOYSA-N	298.455	4.168	0	40	CIAB	
Cc1cc(C(=O)N[C@H](C)CCCC(C)C)c2ccccc2n1	7787341	YTNBALQBTTXPEH-CQSZACIVSA-N	298.430	4.488	0	40	CIAB	
CCCCN1C(=O)c2ccccc2[C@@H]1Nc1ccccc1	9246953	GPZFKAQBJZTTCM-QGZVFWFLSA-N	280.371	4.053	0	40	CIAB	
Cc1ccc(Cl)c2sc(NCc3cccnc3)nc12	11919987	RYENHHAMSPORRT-UHFFFAOYSA-N	289.791	4.265	0	40	CIAB	
Cc1ccc2c(c1)S[C@H](C(=O)Nc1ccc(C)c(C)c1)C2	12619031	MIRVDCSZNZYQKF-KRWDZBQOSA-N	297.423	4.267	0	40	CIAB	
CCCOc1cccc(NCc2ccccc2F)c1	19738364	PQGCWBKPWKIZQQ-UHFFFAOYSA-N	259.324	4.227	0	40	CIAB	
CC(C)(C)c1ccc(Oc2ccc(C(=O)O)o2)cc1	20274373	BCJRIRHDJQXZQR-UHFFFAOYSA-N	260.289	4.068	0	40	CIAB	
C[C@@H](Oc1ccc(/C=C/C(=O)O)cc1F)c1ccccc1	20576321	MBRXKFNNDIYLRV-ZJNQMXKESA-N	286.302	4.064	0	40	CIAB	
Cc1ccc(C(C)C)c(OCC[C@@H]2CCCCN2)c1	20593595	XFYKHTSQLPTGQC-HNNXBMFYSA-N	261.409	4.029	0	40	CIAB	
CC1=CC(C)(C)Nc2c(C(=O)C(F)(F)F)cccc21	23114694	RFFARUMGWCQXMQ-UHFFFAOYSA-N	269.266	4.039	0	40	CIAB	
c1ccc(CCNCc2csc(-c3ccccc3)n2)cc1	23424867	DWORCKNVIAYZEZ-UHFFFAOYSA-N	294.423	4.142	0	40	CIAB	
FC(F)(F)c1ccnc(-c2cc(C(F)(F)F)ccn2)c1	38844041	FFOMEQIMPYKURW-UHFFFAOYSA-N	292.182	4.181	0	40	CIAB	in-vitro
O=C(O)Cc1ccccc1Cc1c(Cl)cccc1Cl	43071624	JJQADDQPQKGVLH-UHFFFAOYSA-N	295.165	4.211	0	40	CIAB	
CCc1ccccc1O[C@@H](C)C(=O)Nc1cc(C)ccc1C	44840432	AIXPTDHYKCYTET-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
O=C(Nc1ccccc1Cl)N[C@H]1CCc2ccccc21	44845589	MRNKHIPGAIBAAL-AWEZNQCLSA-N	286.762	4.149	0	40	CIAB	
Nc1cc(Cl)c(NC2CCCCC2)c(Cl)c1	45885876	OIZIYEJHUFLCLB-UHFFFAOYSA-N	259.180	4.320	0	40	CIAB	
Fc1cccc(-c2nc(C(F)(F)F)ccc2F)c1	47204592	IOEYFQBBHAYGJB-UHFFFAOYSA-N	259.177	4.046	0	40	CIAB	
C[C@@H]1CN(C2c3ccccc3-c3ccccc32)CC(C)(C)O1	65427029	KGFHSXKAIAZNKM-CQSZACIVSA-N	293.410	4.256	0	40	CIAB	
O=C1c2ccccc2-c2c[nH]c3c(Cl)ccc1c23	66088725	OAVLXUDYBMXBCR-UHFFFAOYSA-N	253.688	4.033	0	40	CIAB	
Cc1ccc(-c2nc3cc(N)cc(C)c3o2)c(Cl)c1	70461463	OVYSJGTZELGNFJ-UHFFFAOYSA-N	272.735	4.347	0	40	CIAB	
Cc1cc2[nH]c(-c3ccccc3F)nc2cc1Cl	73638970	VYQMUQIOLJJVPI-UHFFFAOYSA-N	260.699	4.331	0	40	CIAB	
CCOc1cc(CNc2ccc(C)cc2)cc(Cl)c1O	76275261	DOYHJRGXSZYOLX-UHFFFAOYSA-N	291.778	4.365	0	40	CIAB	
C[C@@H]1C[C@@H](C)CN(c2ccc(Br)cc2F)C1	95915688	NDTJELUVMCFVQR-NXEZZACHSA-N	286.188	4.071	0	40	CIAB	
CCc1ccc([C@@H]2COc3ccc(Cl)cc3N2)cc1	96531192	NKPUKYMBQRYHEQ-HNNXBMFYSA-N	273.763	4.448	0	40	CIAB	
CCN1C(=O)[C@H](Cc2cccc(Cl)c2)c2ccccc21	101014383	XACBZMSRFZVNDE-OAHLLOKOSA-N	285.774	4.033	0	40	CIAB	
C[C@H](NC(=O)c1csc2ccccc12)[C@@H]1C[C@H]2CC[C@H]1C2	102594982	QVJHCRITGRAXRL-ABHRYQDASA-N	299.439	4.456	0	40	CIAB	
O=C(OCc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2	197561752	LNUSQKIXHQQYDV-UHFFFAOYSA-N	288.362	4.085	0	40	CIAB	
Cc1ccc(Cn2c(C)c(C(=O)O)c3ccccc32)cc1	216947001	PNEQMKZCELYUGH-UHFFFAOYSA-N	279.339	4.005	0	40	CIAB	
CCC[C@H](C(=O)O)N1c2c(C)cccc2C(C)=CC1(C)C	223215385	URUXLSMCUGFHDI-OAHLLOKOSA-N	287.403	4.250	0	40	CIAB	
Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N[C@@H](C)C(C)C)c1	225231429	TWSYKXQMZVCIAB-LSDHHAIUSA-N	291.435	4.046	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1cccc(F)c1OC	575359018	MULYVNOJMSKISK-LLVKDONJSA-N	252.329	4.233	0	40	CIAB	
Cc1c(-c2ccccc2)c(=O)oc2c(Cl)cccc12	57747	KYSDXYOJGRYYGA-UHFFFAOYSA-N	270.715	4.422	0	40	CIAB	biogenic
CC(C)c1ccc(NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1	117591	FENAYPKCMGFJNM-JGGQBBKZSA-N	288.460	4.285	0	40	CIAB	
Cc1ccc(Cl)c(O[P@](C)(=O)Nc2cccnc2)c1	203291	WEOZAMGSJWNANT-IBGZPJMESA-N	296.694	4.357	0	40	CIAB	
O=C(OCc1cccc(Cl)c1)c1cccc(Cl)c1	515211	FJDFNTNTIIIHIF-UHFFFAOYSA-N	281.138	4.350	0	40	CIAB	
COc1ccc(C(=O)CCc2nc3ccccc3s2)cc1	1422502	PGYWCIKAVAVDHS-UHFFFAOYSA-N	297.379	4.120	0	40	CIAB	
Cc1nc(CSc2nc3ccccc3s2)cs1	1422654	OQBZKZWEWSTMCF-UHFFFAOYSA-N	278.427	4.354	0	40	CIAB	
CCCCS(=O)(=O)c1ccc(Cl)c2ccccc12	1648386	LZKYEAXPCUGCNX-UHFFFAOYSA-N	282.792	4.067	0	40	CIAB	
COc1ccc(CNCC[C@@H](c2ccco2)C(C)C)cc1	2440348	BZTBUGSJACUPSR-QGZVFWFLSA-N	287.403	4.208	0	40	CIAB	
Fc1ccc(-c2nc(=S)c3c(o2)CCCC3)cc1	4071588	JEPLNZZBPMZWPT-UHFFFAOYSA-N	261.321	4.089	0	40	CIAB	
CCCSc1cc(N2CCCC2)nc(-c2ccccc2)n1	4671276	BALAHVNQVVLSRE-UHFFFAOYSA-N	299.443	4.246	0	40	CIAB	
COc1ccc(/C=C/c2ccc3ccccc3n2)c(OC)c1	5550093	HMABDLSTKKQESN-DHZHZOJOSA-N	291.350	4.422	0	40	CIAB	
CSc1cccc(NC(=O)c2ccc(C)c(F)c2)c1	7945102	VEWOLFPEVZXQHB-UHFFFAOYSA-N	275.348	4.108	0	40	CIAB	
CCCCc1nn2cc(-c3ccc(C)cc3C)nc2s1	7995012	NIDZDHIKKUTYJR-UHFFFAOYSA-N	285.416	4.417	0	40	CIAB	
Cc1cc(C)c2nc(C)c(CN3CCC[C@H](C)C3)c(O)c2c1	8714105	NDIDAJITJGQMNJ-LBPRGKRZSA-N	298.430	4.098	0	40	CIAB	
C[C@H](NC(=O)Nc1cccc2ccccc12)c1ccncc1	11006249	DKAMGDXUAOQBJA-ZDUSSCGKSA-N	291.354	4.118	0	40	CIAB	
CCN(CC)C(=O)c1oc2c(ccc3ccccc32)c1C	14198569	XDRKXXPSNQZTSE-UHFFFAOYSA-N	281.355	4.376	0	40	CIAB	
Fc1ccccc1NC(=S)Nc1cccc(Cl)c1F	16318544	MJCVOGHQXNEPMH-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
CC(C)[C@H](NC(=O)Nc1ccccc1)c1ccccc1	17743094	LDFBMLPZZGPWFG-INIZCTEOSA-N	268.360	4.205	0	40	CIAB	
Cc1nc(Cl)c2c(-c3ccc(F)cc3)csc2n1	19961171	QTXWSDHVDHRWAI-UHFFFAOYSA-N	278.739	4.459	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](C(=O)N(C)[C@H]2CCc3ccccc32)C1(C)C	30980618	JLPKDUFDHDFBPY-FGTMMUONSA-N	297.442	4.371	0	40	CIAB	
CCCCc1ccc(NC(=O)c2ccc(N)c(C)c2)cc1	37287147	IODFVALFVRUVKF-UHFFFAOYSA-N	282.387	4.172	0	40	CIAB	
O=C(O)c1c(F)cccc1Sc1ccc(Cl)cc1	44224573	VVDDRDCTWNHSMS-UHFFFAOYSA-N	282.723	4.329	0	40	CIAB	
Cc1ccc(C(=O)c2cncc3ccccc23)c(C)c1	45028928	FITWLNKXAZPDRR-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
Cc1cccc2ncnc(N(C)[C@H]3CCc4ccccc43)c12	72307805	LTRLZOFZJPNLAR-KRWDZBQOSA-N	289.382	4.062	0	40	CIAB	
CC(C)c1nc(Cl)cc(-c2ccc(F)cc2)n1	78401126	ACIKHMYMZWKPQL-UHFFFAOYSA-N	250.704	4.060	0	40	CIAB	
FC(F)(F)c1ccc(Oc2ccc3ccccc3c2)nn1	89878780	JSGWGFVDPKUOOQ-UHFFFAOYSA-N	290.244	4.441	0	40	CIAB	
Nc1ccc(Cl)cc1-c1nc2ccc(F)cc2s1	91939602	SCHYVVKUPNXYGI-UHFFFAOYSA-N	278.739	4.338	0	40	CIAB	
Clc1ccccc1-c1c[nH]c(-c2cccs2)n1	150231297	ZDXLJGQMHIJXIX-UHFFFAOYSA-N	260.749	4.459	0	40	CIAB	
COc1ccc(C(=O)c2ccc3c4c(cccc24)CC3)cc1	226295917	JUZCXYQQNSMQEL-UHFFFAOYSA-N	288.346	4.178	0	40	CIAB	
CSCCC(=O)c1cccc(OCc2ccccc2)c1	309991805	AJKANQXBHRUFDH-UHFFFAOYSA-N	286.396	4.201	0	40	CIAB	
O=C(CCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1	140749	XGVCVYCIQUITEF-UHFFFAOYSA-N	288.293	4.201	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2ccc(C)c(C)c2)c1	362011	HXUIRSUZBAMTGR-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
Cc1ccc(CCC(=O)c2cccc(F)c2)cc1C	2517646	DNJWTKPPBNXXKY-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)c1cccc(F)c1	3135467	OZWWJMOVEAHBLR-AWEZNQCLSA-N	297.373	4.267	0	40	CIAB	
O=C(NC1CCCCCC1)c1cc(F)c(F)cc1Cl	3222379	LPXSCPNAQAOGPQ-UHFFFAOYSA-N	287.737	4.071	0	40	CIAB	
Fc1ccccc1[C@@H]1Nc2ccccc2[C@@H]2OCCC[C@H]12	7098239	UAWNNLWORRRWTI-JLSDUUJJSA-N	283.346	4.460	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2cccc(C)c2C)cc1	8272360	OEDGMJBUOKBEDU-UHFFFAOYSA-N	281.399	4.437	0	40	CIAB	
Oc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12	12249706	PEFVPWSISZURQJ-UHFFFAOYSA-N	288.306	4.262	0	40	CIAB	in-vitro
C[C@@H]1CCCN(C(=O)[C@@H](C)Sc2ccc(Cl)cc2)C1	13672748	WQLFAMNGQTYKDZ-VXGBXAGGSA-N	297.851	4.079	0	40	CIAB	
Clc1cccc(Cl)c1CNc1ccccn1	19776915	CWLVLNFZAKWQIW-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
O=C(Cc1ccccc1)Nc1ccc(F)c(C(F)(F)F)c1	20025342	NXKRNAQXIWWBJD-UHFFFAOYSA-N	297.251	4.026	0	40	CIAB	
c1ccc(-c2cc(-c3ccco3)cc(-c3ccccn3)n2)nc1	26640278	VRHUPYNXILOLJW-UHFFFAOYSA-N	299.333	4.466	0	40	CIAB	
Cc1occc1C(=O)N[C@@H](c1cccs1)C1CCCC1	32396942	SWWITSUTMLMRNQ-OAHLLOKOSA-N	289.400	4.311	0	40	CIAB	
Fc1cccc(OCc2cc(-c3ccccc3)on2)c1	32764930	ORGISXFQQQYDKG-UHFFFAOYSA-N	269.275	4.060	0	40	CIAB	
CC(C)[C@@H](C)N(C)C(=O)c1cc2ccccc2c(Cl)n1	35239194	DOQWPWSBIUIUBM-LLVKDONJSA-N	290.794	4.005	0	40	CIAB	
Cc1nc(C(C)C)sc1C(=O)Nc1ccc(F)cc1F	40092925	WDZVECDCUDQCDH-UHFFFAOYSA-N	296.342	4.105	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)Nc2c(C)cccc2C)o1	40526402	RLTSCCORVACEBJ-CYBMUJFWSA-N	272.348	4.088	0	40	CIAB	
COc1cccc(OCc2cccc(Br)c2)c1	42205753	YVFQBTTYNCIOPR-UHFFFAOYSA-N	293.160	4.037	0	40	CIAB	
COc1ccc(CNc2ccccc2C)cc1Cl	57548898	VZYSALIOGNGKJO-UHFFFAOYSA-N	261.752	4.269	0	40	CIAB	
CCCN(C(=O)C1CCOCC1)c1cccc2ccccc12	63951722	UTTJSFVJVDBWOI-UHFFFAOYSA-N	297.398	4.009	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1	68755576	MDPHDHOAVRWZEH-UONOGXRCSA-N	299.414	4.257	0	40	CIAB	
Clc1ccc(CNc2cccc(Br)n2)cc1	69017438	DYLMDYMZICAJTK-UHFFFAOYSA-N	297.583	4.110	0	40	CIAB	
C[C@H](NCc1ccc(Cl)nc1)c1ccccc1Cl	72242338	UQFORQDOKJEPCS-JTQLQIEISA-N	281.186	4.239	0	40	CIAB	
CN1CCC[C@H]1c1cccc(Cc2ccc(Cl)cc2)n1	72357522	KGAHVZZLMUUGDR-KRWDZBQOSA-N	286.806	4.093	0	40	CIAB	
Cc1ccc2c(-c3ccccc3)nc(N3CCCC3)nc2c1	75109555	RFHHUUSWLORILW-UHFFFAOYSA-N	289.382	4.205	0	40	CIAB	
Fc1cc(Br)cc(Cl)c1OC(F)(F)F	95215398	GFXWRFFMZCPVFD-UHFFFAOYSA-N	293.441	4.140	0	40	CIAB	in-vitro
CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1OC(=O)C(Cl)(Cl)Cl	104382440	ZKHDTWGOUFEFQK-RNSXUZJQSA-N	299.625	4.115	0	40	CIAB	
C[C@@H]1C[C@@H]1C(=O)N[C@H](CCc1ccccc1)c1ccccc1	106861655	WAWDGGPFVFIKCN-AYOQOUSVSA-N	293.410	4.133	0	40	CIAB	
CC[C@@H]1c2ccsc2CCN1C(=O)[C@H]1C[C@H]2CC[C@H]1C2	108992764	CQCFPEJJKKSYMM-NZBPQXDJSA-N	289.444	4.020	0	40	CIAB	
Cc1ccc(C)c(C(=O)NCc2ccc3ccccc3c2)c1	222818657	DQROVWAJWIJBDK-UHFFFAOYSA-N	289.378	4.387	0	40	CIAB	
CC[C@@H](C)N[C@H](C)c1ccc(OC2CCCC2)cc1	225169219	LHVCZHALPPOMRE-ZIAGYGMSSA-N	261.409	4.457	0	40	CIAB	
CCC[C@@H]1C[C@@H](N)c2ccccc2N1C(=O)OC(C)(C)C	242548065	LBCDYEYYVRLZEA-TZMCWYRMSA-N	290.407	4.000	0	40	CIAB	
CC1=Nc2ccccc2Nc2c1c(C)nn2-c1ccccc1	409377465	IJOMETQJDUPZKC-UHFFFAOYSA-N	288.354	4.378	0	40	CIAB	
Cc1cccc(Cl)c1C(=O)CCc1ccccc1	575361708	HYRTWHQQVFWYIO-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
CCc1ccccc1Oc1coc2cc(OC)ccc2c1=O	148373	MFTPINLWVQCFMG-UHFFFAOYSA-N	296.322	4.156	0	40	CIAB	biogenic
COc1ccc(NC(=O)c2cccc(F)c2)c2ccccc12	265390	IZZQPHSAYLODIG-UHFFFAOYSA-N	295.313	4.240	0	40	CIAB	
Cc1cccc(Cl)c1OC(=O)Nc1ccccc1	1732176	AQZMIMVFOPDVPF-UHFFFAOYSA-N	261.708	4.259	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(Cl)cc2C)cc1C	3553878	MAOLGQNIEMRDRL-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
O=C1OC(c2ccccc2)(c2ccccc2)c2ccsc21	5368253	VRIWNXPXVOGHAB-UHFFFAOYSA-N	292.359	4.210	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1C	5403494	NDUJJZKJEOXXEL-UHFFFAOYSA-N	279.383	4.435	0	40	CIAB	
O=C1c2ccccc2[C@@H](c2ccccc2)N1c1ccccc1	5604291	JWQWDJIMEOIVTP-LJQANCHMSA-N	285.346	4.436	0	40	CIAB	
COc1c(Cl)cc(Cl)cc1CNC1CCCC1	5910340	UNMKFJRKZUMXSO-UHFFFAOYSA-N	274.191	4.034	0	40	CIAB	
CSc1nc(C)cc(Nc2c(C)cc(C)cc2C)n1	8614909	URCQBACIQMXEIJ-UHFFFAOYSA-N	273.405	4.176	0	40	CIAB	
Cc1nc(-c2ccc(NC(=O)CCC(C)C)cc2)cs1	12813303	YDUTVUFEBKZEEV-UHFFFAOYSA-N	288.416	4.493	0	40	CIAB	
Cc1ccc(N)c(Oc2ccc(F)c(Cl)c2)c1	14629749	DTTIVBDDUXZKJU-UHFFFAOYSA-N	251.688	4.162	0	40	CIAB	
C[C@@H](NC(=O)NC1CCCCC1)c1ccccc1Cl	20538648	XYQZVZLNUBOVBE-LLVKDONJSA-N	280.799	4.033	0	40	CIAB	
C[C@@H]1c2cccn2CCN1Cc1cccc2ccccc12	21579352	GIFHONHHXVOEJK-OAHLLOKOSA-N	276.383	4.218	0	40	CIAB	
CC(C)C(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1	36037085	DSKPWZFRTLCJLC-AWEZNQCLSA-N	267.372	4.187	0	40	CIAB	
CCCCC(=O)N[C@@H]1CCSc2ccc(Cl)cc21	37123917	LUHZKMLOJWYEPF-GFCCVEGCSA-N	283.824	4.183	0	40	CIAB	
CCN[C@@H](C)c1ccc(-c2cccc(OC)c2)cc1	38071437	DHBPXIAWWNHYCA-ZDUSSCGKSA-N	255.361	4.033	0	40	CIAB	
Cc1cc(C)c(NC(=O)N2CCCCCC2)c(C)c1	40525470	WTNAGOIKROXAGB-UHFFFAOYSA-N	260.381	4.020	0	40	CIAB	
Cc1c(-c2ccc(F)cc2)nc2sc(CC(C)C)nn12	40963863	COGJICGWWPNJLP-UHFFFAOYSA-N	289.379	4.104	0	40	CIAB	
Cc1cc(C)c2oc(-c3ccc(N)c(Cl)c3)nc2c1	45954128	BXGJESVTQXZSAN-UHFFFAOYSA-N	272.735	4.347	0	40	CIAB	
CC(C)COCCCNCc1csc2ccccc12	49943343	KUGXZNHEDQORJI-UHFFFAOYSA-N	277.433	4.054	0	40	CIAB	
CC(C)c1[nH]c2ncccc2c1CN1C[C@@H](C)C[C@@H](C)C1	57467274	MBPAYKWAGVAOKS-OKILXGFUSA-N	285.435	4.164	0	40	CIAB	
CC[C@H](Oc1ccc(OC)cc1)c1nc2ccccc2[nH]1	62702342	IEOURPDOMGDUNV-INIZCTEOSA-N	282.343	4.102	0	40	CIAB	
O=C(CC1=CCCCC1)N(CCC(F)(F)F)C1CCC1	89817921	MPHNLVJFOIUFSS-UHFFFAOYSA-N	289.341	4.210	0	40	CIAB	
Cc1ccc(C)c(C(=O)NCc2cccc(OC(C)C)c2)c1	224118876	SUVNSDADPAQAMJ-UHFFFAOYSA-N	297.398	4.021	0	40	CIAB	
COc1ccc2oc3ccccc3c2c1Br	226076693	AHECTYJAFNDCDE-UHFFFAOYSA-N	277.117	4.357	0	40	CIAB	
CC(C)c1cccc(C(=O)C(Cl)(Cl)Cl)c1	382674726	LWCDDZDRUCXFQQ-UHFFFAOYSA-N	265.567	4.363	0	40	CIAB	
CC(=O)c1cccc(Cl)c1N1CCC(C)(C)CC1	1772715179	QBRORQVLIOCEQJ-UHFFFAOYSA-N	265.784	4.169	0	40	CIAB	
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)NC1CCCCC1	41585	WIYLYWHEGQFEHP-ZYHUDNBSSA-N	290.234	4.027	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1Cl	483579	SVXHABNALULPML-CABCVRRESA-N	285.774	4.391	0	40	CIAB	
O=C(c1cccc(CN2CCCCC2)c1)C1CCCC1	2515040	DDBFOLNWQQHJQR-UHFFFAOYSA-N	271.404	4.045	0	40	CIAB	
Cc1cc(C)c(-c2cc(N)n(-c3ccccc3)n2)cc1C	3319023	NJKZHIVNAOXSHK-UHFFFAOYSA-N	277.371	4.047	0	40	CIAB	
C(=C/c1nc2ccccc2s1)\c1ccc2c(c1)OCO2	5018642	OTAXHLWMNNFRKM-SOFGYWHQSA-N	281.336	4.195	0	40	CIAB	
Cc1ccc(CSc2nnc(-c3ccoc3C)o2)cc1	9912544	KHRFPMCVXVVEPB-UHFFFAOYSA-N	286.356	4.239	0	40	CIAB	
CC[C@H](C)N(C(=O)c1ccccc1Cl)[C@H](C)CC	13324046	SFUGRWOTXNRGFC-TXEJJXNPSA-N	267.800	4.379	0	40	CIAB	
Cc1ccc(C(=O)CCC(=O)Nc2ccc(C)c(F)c2)cc1	15615764	JDSJEHVCRAPBKK-UHFFFAOYSA-N	299.345	4.044	0	40	CIAB	
Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1N	19277352	BXBNLFZTCFZEQQ-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2)c(C)c1	20459033	IUAXJGHGZOVWRT-ZDUSSCGKSA-N	287.790	4.448	0	40	CIAB	
FC(F)(F)c1ccc(-n2cnc3ccccc32)cc1	26897378	KSXNZGIGSBSYLU-UHFFFAOYSA-N	262.234	4.044	0	40	CIAB	
CC(C)c1nn(-c2cccc(Cl)c2)c(Cl)c1C=O	37326881	ALHAKQUMYFRLPF-UHFFFAOYSA-N	283.158	4.115	0	40	CIAB	
CC[C@H](NC(=O)CCNc1ccccc1)c1ccc(C)cc1	40069634	ADBDBNXQZDAASJ-SFHVURJKSA-N	296.414	4.065	0	40	CIAB	
C[C@]1(NC(=O)Nc2ccccc2F)CCCc2ccccc21	58248115	NRKMVYIBGQNFIU-SFHVURJKSA-N	298.361	4.199	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2cccc(Cl)c2)cc1C	59351081	GEYIZUGZCPTQSD-CYBMUJFWSA-N	287.790	4.448	0	40	CIAB	
Sc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1	72217027	HBLQEZVCAIQIIW-MRXNPFEDSA-N	284.428	4.098	0	40	CIAB	
Cc1ccnc(Nc2ccc(OC(F)(F)F)cc2)c1	199720164	DMZSERGDEBAGCJ-UHFFFAOYSA-N	268.238	4.032	0	40	CIAB	
CC(C)c1ccc(Cl)cc1I	203954625	TZJNZKZMCLOBOP-UHFFFAOYSA-N	280.536	4.068	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cccc(C)c2C)c(C)c1	225043452	VTDKFYRRIDHWRD-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
Cc1ccc(C)c(C(=O)N[C@H](C)c2ccc(C)c(C)c2)c1	225651453	KTVRPPCLIZQBKE-MRXNPFEDSA-N	281.399	4.411	0	40	CIAB	
Cc1cccc(NC(=S)NC2(C)CCCCC2)c1	225841004	MDLOIXCUOWJYCG-UHFFFAOYSA-N	262.422	4.004	0	40	CIAB	
Cc1cc(C)c(C(=O)C(Cl)(Cl)Cl)cc1C	382731168	UOLBMQGISWCNEY-UHFFFAOYSA-N	265.567	4.165	0	40	CIAB	
CSCCC(=O)c1cc(OC(F)(F)F)ccc1Cl	575361398	AHSCNDGMHYMGJJ-UHFFFAOYSA-N	298.713	4.174	0	40	CIAB	
O=C(c1c[nH]c2ccccc12)N1[C@H]2CC[C@H]1CC(=C1CC1)C2	618255913	AKLQNWPKZBDJKW-GJZGRUSLSA-N	292.382	4.025	0	40	CIAB	
Clc1ccc(Nc2nc3cccnc3s2)cc1	480085	KPFIDCAZNADSGO-UHFFFAOYSA-N	261.737	4.088	0	40	CIAB	
O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCC1	996095	YURJOGOTHLQMNQ-UHFFFAOYSA-N	280.780	4.078	0	40	CIAB	
CCOc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1	1286896	IUYAKIFNZNBCBZ-UHFFFAOYSA-N	291.354	4.286	0	40	CIAB	
Cc1cc(C(F)(F)Cl)n2ncc(-c3cccs3)c2n1	1399452	FLPCYLOBPSZRNE-UHFFFAOYSA-N	299.733	4.054	0	40	CIAB	
CCCCC[C@@H]1CC(=O)c2c(oc(=O)c3ccc(C)cc23)C1	1610593	PBCMMDFIPLKQMZ-CYBMUJFWSA-N	298.382	4.427	0	40	CIAB	
CN(C)[C@@H]1c2cc(Cl)ccc2-c2c(N)cc(Cl)cc21	1662430	GYVXPIQTGVJMHH-OAHLLOKOSA-N	293.197	4.207	0	40	CIAB	
Cc1ccc(SCC(=O)N[C@H]2CCCC[C@H]2C)cc1C	3456716	NBZRXRDRHIOFKW-CJNGLKHVSA-N	291.460	4.090	0	40	CIAB	
COc1ccc2c(c1)CCC1=C2CC[C@]2(C)[C@@H](O)CCC[C@@H]12	4895966	NVNOGUBWHDSNGO-UFYCRDLUSA-N	298.426	4.356	0	40	CIAB	biogenic,in-vitro
CC1(C)[C@@H](/C=C/c2ccccc2)CC[C@@]1(C)C(=O)O	6763631	JHNAXAWXCMJBGR-KBWBKQHASA-N	258.361	4.227	0	40	CIAB	
CCOc1ccc(NCc2ccc3c(c2)CC(C)(C)O3)cc1	10299466	YOVGRQFYBWKTOO-UHFFFAOYSA-N	297.398	4.411	0	40	CIAB	
C[C@@H](CNC(=O)c1ccc(Cl)cc1F)c1ccccc1	16059844	KOAWGNNKNMBSJB-NSHDSACASA-N	291.753	4.013	0	40	CIAB	
CC(C)NC(=S)Nc1ccc(C(F)(F)F)cc1Cl	16575460	MMNMQHTVGGHOHK-UHFFFAOYSA-N	296.745	4.054	0	40	CIAB	
COc1cccc2c1C1=C(C2)C2=CCCC(=O)[C@@]2(C)CC1	16606243	UOXYJJXGPBWFAL-IBGZPJMESA-N	280.367	4.094	0	40	CIAB	
Cc1cccc(NC(=O)c2cc(-c3ccccc3)on2)c1C	16705320	ZJIOKKMMSXGKLV-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
CSc1ccc([C@H](C)NC(=O)C2CCCCC2)cc1	22251165	WIDHISKOJFJIRA-LBPRGKRZSA-N	277.433	4.166	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)Cc2ccc(Cl)cc2)cc1	22510240	USLSHCAXNRFZLT-ZDUSSCGKSA-N	287.790	4.068	0	40	CIAB	
N=C1N(Cc2ccco2)Cc2ccccc2C12CCCC2	27986557	CSETZOSPOJJWLY-UHFFFAOYSA-N	280.371	4.084	0	40	CIAB	
COc1ccccc1C(=O)c1cc(Cl)ccc1Cl	36961852	SCDQEGMOHFDBKL-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
CC(C)Oc1ccccc1[C@H](C)NC(=O)c1cccs1	40121690	CKCXZCALCOKPOP-LBPRGKRZSA-N	289.400	4.026	0	40	CIAB	
c1ccc2c(c1)CC[C@]1(C2)Nc2ccccc2S1	43827721	OKXSGHYNTIVBRL-INIZCTEOSA-N	253.370	4.089	0	40	CIAB	
O=C(Nc1ccccc1SC1CCCC1)c1ccccn1	46293047	UDNLTCYIUCJWEK-UHFFFAOYSA-N	298.411	4.369	0	40	CIAB	
O=C(Nc1ccccc1F)N1CCC[C@@H]1Cc1ccccc1	57562978	SHWSJJHDFOFDHO-OAHLLOKOSA-N	298.361	4.065	0	40	CIAB	
Fc1ccc(F)c(OCc2ccccc2Br)c1	71168176	RTPVNWIDKRURHM-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
O=C(Nc1cccc(COC2CCCCC2)c1)c1ccc[nH]1	71833118	RLDBSSWDEGJTGX-UHFFFAOYSA-N	298.386	4.116	0	40	CIAB	
CC(C)CN1CCCC[C@H]1c1ccc2ncccc2c1	72221810	MVSGLSMPZAYWKB-SFHVURJKSA-N	268.404	4.418	0	40	CIAB	
Cc1cc(N)ccc1-c1ccc(Br)cc1	82667899	ORHWLXUNCREPNL-UHFFFAOYSA-N	262.150	4.007	0	40	CIAB	in-vitro
COc1cccc([C@@H](C)Sc2nnc(C3CC3)s2)c1	84656257	SDFSOZOYBCFYAV-SECBINFHSA-N	292.429	4.277	0	40	CIAB	
Cc1nnc(CSCc2ccc(Cl)c(Cl)c2)o1	95412868	UNFLEQRDPPTLCX-UHFFFAOYSA-N	289.187	4.118	0	40	CIAB	
Cc1cc(F)cc(C(=O)CC2(CC(=O)O)CCCCC2)c1	95634339	RIXXVZRVOYILTG-UHFFFAOYSA-N	292.350	4.132	0	40	CIAB	
CC(=O)c1cnc(Nc2cccc(C(F)(F)F)c2)s1	96179325	KOCRCILBFBMWHS-UHFFFAOYSA-N	286.278	4.108	0	40	CIAB	
CCCCc1noc(CSCc2ccccc2C)n1	97101678	XSURWMRQGAMADB-UHFFFAOYSA-N	276.405	4.154	0	40	CIAB	
CCCCCC(=O)OC12CC3CC(CC(C3)C1)C2	141961506	SGTFYOBRATZQEG-UHFFFAOYSA-N	250.382	4.079	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)COc1cc(C)cc(C)c1	224134848	ZDGVUMMNEGIQHY-MRXNPFEDSA-N	291.435	4.015	0	40	CIAB	
CC(=O)OC(C)(C)C(=O)c1cccc(-c2ccccc2)c1C	575358486	MZPWBKDCPAZVQF-UHFFFAOYSA-N	296.366	4.186	0	40	CIAB	
Cc1cc(C)c(NC(=O)[C@H](C)Oc2ccccc2C)c(C)c1	364942	GJGJCRJFGUJHRO-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
CSc1nc(C2CC2)nc2sc3c(c12)CC[C@H](C)C3	414463	RBDUOLUFQXMGJW-QMMMGPOBSA-N	290.457	4.415	0	40	CIAB	
Cc1coc2cc3oc(=O)c(C(C)C)c(C)c3cc12	489152	SMDDCAVQJBBRKV-UHFFFAOYSA-N	256.301	4.279	0	40	CIAB	biogenic
CC(C)CC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1	1686755	PLJCISGAYSAELP-UHFFFAOYSA-N	296.366	4.126	0	40	CIAB	
O=C(Nc1ccccc1-c1ccccc1)c1cccnc1	1717931	TYHBXZXTIOLXFS-UHFFFAOYSA-N	274.323	4.001	0	40	CIAB	
CC(C)[C@H](CCNC[C@@H]1CCOC(C)(C)C1)c1ccco1	2098138	IHVFADSYBVMSHU-CVEARBPZSA-N	293.451	4.204	0	40	CIAB	biogenic
Cc1ccn2c(C=O)c(-c3ccc(Cl)cc3)cc2c1	3672922	XAVUTOMSZIFKDY-UHFFFAOYSA-N	269.731	4.381	0	40	CIAB	
Cc1ccccc1N1C(=O)S/C(=C\c2ccccc2)C1=O	5214265	CKQUZMKPOWYSNX-PTNGSMBKSA-N	295.363	4.236	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)Cc1ccc(Cl)cc1	5597342	GEIHIXXQRXFNDF-CYBMUJFWSA-N	281.827	4.215	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)Cc1cccc(F)c1	7264134	ARMUZMXBKGSHQB-UHFFFAOYSA-N	285.362	4.439	0	40	CIAB	
O=C(Nc1ccc(-c2nccs2)cc1)[C@H]1CC=CCC1	7985908	RQLGQRIPRQWXDO-LBPRGKRZSA-N	284.384	4.105	0	40	CIAB	
CCNc1ncnc2scc(-c3ccc(C)cc3)c12	8147849	IWRVNVIFUUGDMY-UHFFFAOYSA-N	269.373	4.099	0	40	CIAB	
COc1ccccc1[C@@H]1Nc2ccc(F)cc2[C@@H]2OCC[C@H]12	8169424	MGFIUQMKTNSLIX-JEBQAFNWSA-N	299.345	4.079	0	40	CIAB	
Cc1ccc(CSc2nc3ccc(C)cc3[nH]2)cc1	8550167	QKCJOAOPYIEEGM-UHFFFAOYSA-N	268.385	4.472	0	40	CIAB	
Cc1ccc2c(c1)NC(=O)c1ccc(Cl)cc1O2	15107726	SZELMRMBQRLOMH-UHFFFAOYSA-N	259.692	4.006	0	40	CIAB	
Cc1cc(N)cc(-c2nc3c(Cl)cccc3s2)c1O	45920794	LARKUQARWFBHLG-UHFFFAOYSA-N	290.775	4.213	0	40	CIAB	
Cc1ccc(NC(=O)N(Cc2ccc(C)o2)C(C)C)cc1	56358845	RDPPZXGDQSNJJD-UHFFFAOYSA-N	286.375	4.339	0	40	CIAB	
FC(F)(F)C1(C(F)(F)F)CCN(Cc2ccccc2)C1	68575652	FZGPQHRSIOFWRD-UHFFFAOYSA-N	297.242	4.003	0	40	CIAB	in-vitro
CCCOc1c(C)cc(CNC(=O)OC(C)(C)C)cc1C	95095329	YKZFSGCJJFOSIM-UHFFFAOYSA-N	293.407	4.117	0	40	CIAB	
CCc1nnc([C@H](C)S[C@@H]2CCc3ccc(F)cc32)o1	95412930	DQKAXDQADUIOSS-TVQRCGJNSA-N	292.379	4.253	0	40	CIAB	
Nc1cc(Cl)c(NCc2ccccc2)c(Cl)c1	96524266	KWKDRAJJSIYYNQ-UHFFFAOYSA-N	267.159	4.188	0	40	CIAB	
O=C(c1c(Cl)cccc1Cl)C(F)(F)Cl	141327523	WWWHZJJOTNKQRM-UHFFFAOYSA-N	259.466	4.008	0	40	CIAB	
O=C(Cc1cccc(Cl)c1)Nc1ccc(F)c(Cl)c1	223233591	PNNMSCUJWFRHFC-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
CCSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1	255934591	UAUFDYDUMUDFQI-UHFFFAOYSA-N	295.411	4.355	0	40	CIAB	
C[C@H]1[C@H]([C@@H](O)CC2CCCC2)C[C@@H]2C[C@H]1C2(C)C	953112684	YFOGLFFUEWXGHQ-LNNMMNKASA-N	250.426	4.246	0	40	CIAB	
O=C(Cc1cccs1)Nc1cccc(Cl)c1Cl	477394	FMTZZYVUSPCCJZ-UHFFFAOYSA-N	286.183	4.236	0	40	CIAB	
CC(=O)c1cn(CCOc2ccc(C)cc2)c2ccccc12	807251	RTXGRUKKPQUWLK-UHFFFAOYSA-N	293.366	4.231	0	40	CIAB	
O=C(NC1CCC(c2ccccc2)CC1)c1cccs1	877361	SWOKPUPIMMFIDZ-UHFFFAOYSA-N	285.412	4.204	0	40	CIAB	
COc1cnc(-c2ccccc2)nc1Oc1ccccc1C	1383986	HILNRPJBLAEUKA-UHFFFAOYSA-N	292.338	4.253	0	40	CIAB	
O[C@@H](C[C@H]1CCCCN1)c1ccc2c(c1)oc1ccccc12	1580917	LKHZVNUBYURFCB-PBHICJAKSA-N	295.382	4.152	0	40	CIAB	in-vitro
CCCCCCOc1ccc2c(C)cc(=O)oc2c1C	2180702	ONIGPCLUGMZIDP-UHFFFAOYSA-N	274.360	4.369	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(CN3CCCC3)cc2)c(C)c1	2514566	VEERZCKFXKOZSF-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
CCCCc1ccc(NC(=O)c2ccccc2OC)cc1	2736332	KNLZUBPKBQGMOK-UHFFFAOYSA-N	283.371	4.290	0	40	CIAB	
CC(=O)Nc1ccc(-c2cc3ccccc3o2)cc1	3057025	VYDIGHPOFMPCJD-UHFFFAOYSA-N	251.285	4.058	0	40	CIAB	
CCN(CC)CCCOc1ccccc1Cc1ccccc1	3635838	QRCOLSSPXTYWKA-UHFFFAOYSA-N	297.442	4.388	0	40	CIAB	
COc1ccc(Nc2nc3ccc(F)cc3s2)cc1	4061300	PZSHFIWAHMBJST-UHFFFAOYSA-N	274.320	4.188	0	40	CIAB	
CC(=O)Oc1cccc2ccc(/C=C/c3ccccc3)nc12	5883433	OSAOSEQEULTDNB-ZRDIBKRKSA-N	289.334	4.331	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1	6212839	UPDMRVSMWNMKSM-UHFFFAOYSA-N	254.333	4.256	0	40	CIAB	
C(=C/c1ccccc1)\CNC1C2CC3CC(C2)CC1C3	6889619	VHOHRBNONVJAKT-QPJJXVBHSA-N	267.416	4.114	0	40	CIAB	
Cc1ccc(NC(=S)NCCCc2ccccc2)cc1C	6966551	LHZCVNYSNHNFSS-UHFFFAOYSA-N	298.455	4.223	0	40	CIAB	
O=C(O)c1ccccc1[C@@H]1Nc2ccccc2[C@H]2C=CC[C@@H]21	7093210	XULBOKCAPBYSLI-UVBSCNOISA-N	291.350	4.211	0	40	CIAB	
CSCCSc1nnc(Nc2ccc(C)cc2)s1	7758641	JFUIXLHAMSFRIN-UHFFFAOYSA-N	297.474	4.045	0	40	CIAB	
CCc1ccc(NC(=O)[C@@H](C)Oc2ccc(C)cc2C)cc1	8477635	PEPYOWDXXMTTCL-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
COc1ccc(-c2csc(-c3ccco3)n2)cc1F	12740065	WGNJSVCMJMUCMJ-UHFFFAOYSA-N	275.304	4.218	0	40	CIAB	
Nc1ccc(Oc2cccc(F)c2)c(C(F)(F)F)c1	14630226	XFZNWAHPSXNMCU-UHFFFAOYSA-N	271.213	4.219	0	40	CIAB	
CCc1ccccc1NC(=O)N[C@H]1CCCc2ccccc21	17023529	XEVUAEOFNNRFAJ-SFHVURJKSA-N	294.398	4.448	0	40	CIAB	
CSc1cccc(NC(=O)CCc2ccccc2F)c1	19161632	VXNONOSUQLKFNB-UHFFFAOYSA-N	289.375	4.119	0	40	CIAB	
CC[C@@H](NC(=O)CSc1ccc(C)cc1)c1ccccc1	22526474	SXYQTDOAKYGDQL-QGZVFWFLSA-N	299.439	4.355	0	40	CIAB	
C[C@H](NC(=O)c1cccc2ccccc12)c1ccc(F)cc1	23055669	PJEJGXGIUJGCGV-ZDUSSCGKSA-N	293.341	4.470	0	40	CIAB	
Cc1cccnc1NCc1ccc(Cl)c(Cl)c1	24984869	UAYOMWQEJSCGOP-UHFFFAOYSA-N	267.159	4.309	0	40	CIAB	
O=C(O)c1ccc(Nc2ccnc3ccc(Cl)cc23)cc1	26507724	LDFPPRBQNJDLQX-UHFFFAOYSA-N	298.729	4.330	0	40	CIAB	
c1cncc(CN2CCC[C@@H]2c2nc3ccccc3s2)c1	30966104	KJTMHJYACVHMDJ-OAHLLOKOSA-N	295.411	4.028	0	40	CIAB	
CCc1c(C)[nH]c2ccc(Oc3ccccc3)cc2c1=O	38005126	VPQRWPQXAKWUGQ-UHFFFAOYSA-N	279.339	4.191	0	40	CIAB	in-vitro
C[C@@H](NCC[C@H]1CCCO1)c1cccc2ccccc12	38095393	PKHJPJFTROQFMV-GDBMZVCRSA-N	269.388	4.060	0	40	CIAB	
COc1ccc([C@@H](O)c2ccc(Cl)c(Cl)c2)cc1	40244106	NYWSNOWCNNBPRP-CQSZACIVSA-N	283.154	4.084	0	40	CIAB	
Cc1cc(Nc2ccc(F)cc2)ncc1Br	42784047	CBXKULYMEYFCJA-UHFFFAOYSA-N	281.128	4.035	0	40	CIAB	
O=C(COc1ccccc1)c1cccc2ccccc12	48102511	HEFHIKXMFNREFJ-UHFFFAOYSA-N	262.308	4.102	0	40	CIAB	
O=C(c1ccc2c(c1)CCC2)N1CCC[C@H]1c1ccsc1	48260222	LCOZETJBNGIMHG-KRWDZBQOSA-N	297.423	4.214	0	40	CIAB	
Cc1ccc([C@H]2CC(=O)[C@@H](C)[C@H](c3ccc(C)cc3)N2)cc1	57218381	CIIGQBBCLUPVRT-XFQXTVEOSA-N	293.410	4.284	0	40	CIAB	
CCOc1ccc2ccc(Br)cc2c1	71256889	NVVZLTAEKNTMLC-UHFFFAOYSA-N	251.123	4.001	0	40	CIAB	
CC[C@H](C)Nc1ncccc1[C@H]1CCCN1CC(C)C	72213400	ACSATDVVRYUGTA-GOEBONIOSA-N	275.440	4.085	0	40	CIAB	
C[C@@H](NCc1ccc(-c2ccccc2F)s1)C1CC1	84636415	GZMGELLYIKKMFK-LLVKDONJSA-N	275.392	4.442	0	40	CIAB	
Cc1nc(CNc2c(F)cccc2NC(C)C)cs1	97048093	JECTXTLOCGNIEM-UHFFFAOYSA-N	279.384	4.023	0	40	CIAB	
O=C(c1ccc(Br)c(Cl)c1)C1CCCC1	167754115	ILFUMRZBRHFPGM-UHFFFAOYSA-N	287.584	4.475	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)NC1CCCCC1)C2	221960774	GZQSSSPAIPVQJC-JDFRZJQESA-N	279.424	4.260	0	40	CIAB	
COc1ccccc1O[P@@](C)(=O)Nc1ccc(F)cc1	326127	KCCGIKWLURYSHQ-HXUWFJFHSA-N	295.250	4.148	0	40	CIAB	
Clc1nc(C2CC2)nc2sc3c(c12)CCCC3	414830	IQOOKMNKIJCWAB-UHFFFAOYSA-N	264.781	4.101	0	40	CIAB	
CCOC(=O)c1cccc(C)c1C(=O)c1ccc(C)cc1C	1689905	JAAMGISJHJACHP-UHFFFAOYSA-N	296.366	4.020	0	40	CIAB	
Cc1ccc(NC(=O)CCCOc2ccccc2C)cc1	1772473	SZJWXILSZKMNLB-UHFFFAOYSA-N	283.371	4.101	0	40	CIAB	
Cc1ccc(CNC2=Nc3ccccc3CS2)cc1	3052287	BWUREMXPFYRLHH-UHFFFAOYSA-N	268.385	4.019	0	40	CIAB	
C[C@@H](Cc1ccccc1)N(C)[C@@H](C)Cc1ccccc1	3652499	HJNVYHKUBNVMDC-IRXDYDNUSA-N	267.416	4.181	0	40	CIAB	in-vitro
Clc1ccc(C2(c3nnc(C4CC4)n3C3CC3)CC2)cc1	3928056	LQEUYRPXPADGIZ-UHFFFAOYSA-N	299.805	4.224	0	40	CIAB	
CC(C)OP(=O)(OC(C)C)[C@@H](O)/C=C/c1ccccc1	4823102	VFWCXGDEUUNKEQ-AUECHBEKSA-N	298.319	4.061	0	40	CIAB	
Cc1ccccc1C(=O)NCCCc1ccc(Cl)cc1	10542368	RJCVNVIMYSNHCH-UHFFFAOYSA-N	287.790	4.011	0	40	CIAB	
CCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1	11512515	SPILLXFUAPESLF-UHFFFAOYSA-N	275.735	4.481	0	40	CIAB	
Fc1cccc(F)c1Cn1cccc2cc(C(F)F)nc1-2	12157603	NJPHTKJFPHAECB-UHFFFAOYSA-N	294.251	4.252	0	40	CIAB	
COc1ccc(-c2csc(NCc3ccccc3)n2)cc1	12371032	DLFKEGVRGFGJJE-UHFFFAOYSA-N	296.395	4.431	0	40	CIAB	
Fc1ccccc1-c1cn2c(n1)sc1ccccc12	13230120	VKBOIMJZOBKYGM-UHFFFAOYSA-N	268.316	4.355	0	40	CIAB	
CCCN(CCC)C(=S)Nc1ccccc1CC	13823976	VPNGXKFHGXDYPK-UHFFFAOYSA-N	264.438	4.068	0	40	CIAB	
CC(C)(C)C(=O)Nc1ccc(Br)cc1Cl	14258395	IAFUGZGPXGRNSD-UHFFFAOYSA-N	290.588	4.087	0	40	CIAB	
c1ccc2c(c1)CCCN2Cc1cccc2cccnc12	14901458	AWMNRCFUOGFIMN-UHFFFAOYSA-N	274.367	4.188	0	40	CIAB	
Cc1ccc(NC(=O)CC2CCCC2)cc1Cl	17154643	RGNRIJCXDXXNBD-UHFFFAOYSA-N	251.757	4.167	0	40	CIAB	
Fc1ccccc1CCNc1nc2ccccc2s1	21516492	QMUVYFQTMVPESJ-UHFFFAOYSA-N	272.348	4.090	0	40	CIAB	
CC[C@@H](NC(=O)c1cc(C)ccc1C)c1ccc(C)cc1	24040795	SEVVZGRRXINRCX-GOSISDBHSA-N	281.399	4.493	0	40	CIAB	
CSc1ccc(CN(C)c2nc3ccccc3o2)cc1	29315072	QVSRWIPQFAXTOR-UHFFFAOYSA-N	284.384	4.186	0	40	CIAB	
CC(C)SCC(=O)c1ccc(Cl)cc1Cl	36180006	SDNYLAKGMCZZHO-UHFFFAOYSA-N	263.189	4.318	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)[C@@H](C)Oc1ccccc1	36726669	WBVWNNQUQRDUKS-CQSZACIVSA-N	297.398	4.217	0	40	CIAB	
CC(C)[C@@H](C)N[C@@H](C)c1ccc(Br)s1	38002180	QYIXTDJWYWYQCC-BDAKNGLRSA-N	276.243	4.206	0	40	CIAB	
O=C(CCCc1cccs1)NCCC1=CCCCC1	39976133	QNOLSCFYWWAUNX-UHFFFAOYSA-N	277.433	4.078	0	40	CIAB	
Cc1cc(C)cc(NC(=O)N[C@@H](C)c2ccc(C)o2)c1	40097786	SXBWEORBOVZHKX-ZDUSSCGKSA-N	272.348	4.088	0	40	CIAB	
Cc1cc(C)cc([C@H](O)c2ccccc2Br)c1	43560630	FKQRACLJJKOPCO-HNNXBMFYSA-N	291.188	4.148	0	40	CIAB	
Cc1cc(C)cc(NC(=O)Nc2cc(F)ccc2F)c1	51354391	KWNUAGYXDHEDFS-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
CCN(CC)CCNc1nc2c(C)c(Cl)ccc2s1	56900910	OKXKRRMADTXXBR-UHFFFAOYSA-N	297.855	4.012	0	40	CIAB	
FC(F)(F)C(F)(F)CSCc1ccccc1	72265990	WYBPAQFGOPRPOF-UHFFFAOYSA-N	256.239	4.117	0	40	CIAB	
CC1=C(c2ccc(Cl)cc2)C(N)=Nc2ccccc2N1	100151222	XHNDUVOHVRKJST-UHFFFAOYSA-N	283.762	4.185	0	40	CIAB	
C[C@H]1Nc2ccccc2N=C2CC(C)(C)CC(O)=C21	102595823	ZVMVMFLOGZVIEZ-SNVBAGLBSA-N	256.349	4.205	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C(Cl)(Cl)Cl)C2	104378146	KSQQFBJPRBWXHX-RNSXUZJQSA-N	299.625	4.115	0	40	CIAB	
COc1cc(C=O)cc2c1N(CC(C)C)C(C)(C)C[C@@H]2C	223185189	XEWWWORMFTVHST-ZDUSSCGKSA-N	289.419	4.256	0	40	CIAB	
CCCCNCc1cccn1-c1cccc(Cl)c1	223684910	WEDRMYNLEUWVEA-UHFFFAOYSA-N	262.784	4.020	0	40	CIAB	
CCc1cccc2[nH]c(C(C)C)c(C(C)C)c(=O)c12	685938382	KRIGIKPXNAYNBR-UHFFFAOYSA-N	257.377	4.337	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)c1cc(C)ccc1C	514617	IGZXMQZZVQQZJF-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
CC(C)Cc1nc2ccccc2n1CCc1ccccc1	550254	NWWKHQVPANBQPM-UHFFFAOYSA-N	278.399	4.478	0	40	CIAB	
O[C@H](CN1CCCCC1)c1ccc2oc3ccccc3c2c1	2004266	UOGYBJACYJSPLK-QGZVFWFLSA-N	295.382	4.105	0	40	CIAB	
COc1ccccc1CCC(=O)c1ccccc1SC	2516453	UJLWMFKXCDKXGA-UHFFFAOYSA-N	286.396	4.233	0	40	CIAB	
CCOc1ccccc1NC(=O)c1ccc(OC(C)C)cc1	3323332	NXQFJHOAAUXFAC-UHFFFAOYSA-N	299.370	4.125	0	40	CIAB	
C[C@H]1C[C@@H](C)CN(CCCSc2ccccc2)C1	4568482	NAHGSCRAUMNHIA-GASCZTMLSA-N	263.450	4.147	0	40	CIAB	
O=C(Nc1ccc(F)cc1F)Nc1c[nH]c2ccccc12	5299964	XEONGUFSUPNKHX-UHFFFAOYSA-N	287.269	4.090	0	40	CIAB	
CC[C@@]12CCC3=C(CCc4cc(OC)ccc43)C1=CCC2=O	5924126	ZKFDNQOPOKFLFH-HXUWFJFHSA-N	294.394	4.484	0	40	CIAB	
Cc1ccc(Nc2nc(C)c(CCC(C)C)c(=O)[nH]2)c(C)c1	9013112	HWAUGAUDXKVYEH-UHFFFAOYSA-N	299.418	4.027	0	40	CIAB	
c1ccc([C@H]2[C@H]3CCCC[C@H]3[C@@H]2NCc2cccnc2)cc1	12088978	HLYAFYPWIRHLMP-YRPNKDGESA-N	292.426	4.144	0	40	CIAB	
CC(C)c1ccc(C(=O)N[C@@H](C)c2cccs2)cc1	14602884	BAAQMNIXAAUGCK-LBPRGKRZSA-N	273.401	4.363	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)c1ccc(N)cc1Cl	19407900	IAGCKBKKTHCTOR-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CCCCN(CC)Cc1ccc(Br)cc1	42223037	NELGCEHLNJRENH-UHFFFAOYSA-N	270.214	4.071	0	40	CIAB	
O=C(COCc1ccccc1)c1ccc(Cl)c(Cl)c1	50159287	YDEJUTBSDRHRFH-UHFFFAOYSA-N	295.165	4.393	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1C	51354158	DKLSRHHHXHKZIF-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
Cc1cccc(C2=NC3(CCCCCC3)N=C2S)c1	67172575	OPVOVWUJBNCHBA-UHFFFAOYSA-N	272.417	4.177	0	40	CIAB	
CCc1ccccc1NC(=S)N(C)c1ccc(C)cc1	72332200	SPWWEXSAIQHRNF-UHFFFAOYSA-N	284.428	4.391	0	40	CIAB	
COc1ccc2nc(Nc3cc(F)cc(F)c3)sc2c1	89065174	FTZMKLWBAQWQJR-UHFFFAOYSA-N	292.310	4.327	0	40	CIAB	
C[C@H]1C[C@@H](C)CN(c2cc(Br)ccc2F)C1	95915605	AXGRVIIJUMMMEI-AOOOYVTPSA-N	286.188	4.071	0	40	CIAB	
Cc1ccc(C2C[C@H]3CC[C@H](C2)N3C(=O)c2ccco2)cc1	100172296	VREKULAJVMTRJA-IAGOWNOFSA-N	295.382	4.139	0	40	CIAB	
CCc1ccc(/C=C/C(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	102303902	ACRRDIXUKNFNQM-AVDWTACXSA-N	297.442	4.203	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1ccc(C(=O)OCC)s1	575361888	QFZQRWGOOQFZLZ-NSHDSACASA-N	282.405	4.324	0	40	CIAB	
Cc1ccc(C(=O)Nc2c(C)cc(C)cc2C)c(C)c1	73209	XQQMTDMEDIVRQA-UHFFFAOYSA-N	267.372	4.481	0	40	CIAB	
CC(C)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3	374017	LGJCMWPCKHUKOJ-UHFFFAOYSA-N	292.762	4.112	0	40	CIAB	
CCOc1ccc(C(=S)N2CCCCC2)c2ccccc12	555256	RWNMXLVGNMNJSB-UHFFFAOYSA-N	299.439	4.400	0	40	CIAB	
CC[C@H]1CCCCN1C(=O)/C=C/c1ccccc1Cl	862279	UMBNLDGZSRMLOD-VNDWYCCKSA-N	277.795	4.144	0	40	CIAB	
CSc1nc(Oc2ccc(F)cc2)c2ccccc2n1	1392708	ZNCJGJHTCGJYRV-UHFFFAOYSA-N	286.331	4.283	0	40	CIAB	
CCCCC(=O)Nc1cc(C(=O)OCCC)ccc1Cl	2073567	JUWYZEJZXYHDHO-UHFFFAOYSA-N	297.782	4.036	0	40	CIAB	
CC(C)(C)NC(=S)Nc1ccc(C(C)(C)C)cc1	2535782	LMEJCCPDWPYELN-UHFFFAOYSA-N	264.438	4.069	0	40	CIAB	
Oc1c(Cl)cc(SC(F)(F)F)cc1Cl	2540252	YVUSSTNZVQSKRE-UHFFFAOYSA-N	263.067	4.311	0	40	CIAB	
CCOc1ccc([C@@H]2Nc3ccccc3S2)cc1	3096118	UTUNYEDSLWAQIP-OAHLLOKOSA-N	257.358	4.302	0	40	CIAB	
Fc1ccc([C@@H]2Nc3ccccc3[C@H]3OCCC[C@@H]32)cc1	4450240	JTHJSVUIZWYLCH-BPQIPLTHSA-N	283.346	4.460	0	40	CIAB	
Cc1ccc2c(C(=O)CN3CCCC(C)(C)C3)c(C)[nH]c2c1	4871830	KYVJJQLUMWVHMU-UHFFFAOYSA-N	298.430	4.089	0	40	CIAB	
COc1ccc(NC(=O)c2oc3ccc(C)cc3c2C)cc1	5032601	HJAKPCGNAYKAHA-UHFFFAOYSA-N	295.338	4.311	0	40	CIAB	
Cc1ccc(NC(=O)CCCC2CCCCC2)c(O)c1	6454134	SCLMQKBEVWQUAC-UHFFFAOYSA-N	275.392	4.390	0	40	CIAB	
COc1cccc(-c2nc(-c3ccccc3OC)cs2)c1	7735276	HTEDUNYPGUNPPH-UHFFFAOYSA-N	297.379	4.494	0	40	CIAB	
CCSc1ccccc1C(=O)Nc1c(F)cccc1F	8040790	YTHMRFVFHKEEKW-UHFFFAOYSA-N	293.338	4.329	0	40	CIAB	
C[C@@H](c1ccccc1)N(C)C(=O)Nc1ccccc1F	9975560	VKLBLSWTSBDARG-LBPRGKRZSA-N	272.323	4.051	0	40	CIAB	
C[C@H](NC(=O)c1ccc(F)cc1Cl)c1ccc(F)cc1	15649048	GCVAMPTUSWJMLE-VIFPVBQESA-N	295.716	4.109	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=S)Nc1ccccc1	16240958	SZZGFNUOIDFQNW-CYBMUJFWSA-N	270.401	4.043	0	40	CIAB	
Cc1cc(C)c(C2=NO[C@H]3c4ccccc4OC[C@H]23)c(C)c1	16940615	AEKXZRXBBUMSAU-BEFAXECRSA-N	293.366	4.096	0	40	CIAB	
COc1ccc(-c2sncc2-c2ccccc2)cc1	19557875	YKXOBBFUGSJIAD-UHFFFAOYSA-N	267.353	4.486	0	40	CIAB	
CCc1ccc([C@@H](NCc2c(C)noc2C)C(C)C)cc1	20253367	AUTKRFHGFYUHTJ-SFHVURJKSA-N	286.419	4.341	0	40	CIAB	
CCOc1ccc(CNc2ccc(CC)cc2)cc1OC	21515477	FQQIKOCIDDPHDU-UHFFFAOYSA-N	285.387	4.268	0	40	CIAB	
Cc1ccc(-c2csc(NC(=O)c3ccsc3)n2)o1	24695394	NUIIYHBXWVKRNQ-UHFFFAOYSA-N	290.369	4.025	0	40	CIAB	
C[C@@H](CCc1ccccc1)NC/C=C\c1ccccc1	28540479	RPTQJPGQULLDFG-OLXGIWCBSA-N	265.400	4.311	0	40	CIAB	
CC(C)c1ccc([C@H](C)NC(=O)Cc2ccccc2F)cc1	29080870	UOLRMRIIBLTYTD-AWEZNQCLSA-N	299.389	4.369	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)c1	31674762	KYFSDBWDIMUGKF-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
CC(C)[C@H](C)N(C(=O)c1cc2ccccc2o1)C1CC1	32824766	BKWMHZGMAHLINT-LBPRGKRZSA-N	271.360	4.082	0	40	CIAB	
CC(C)(C)c1nc2cc(NC(=O)C[C@H]3C=CCC3)ccc2o1	33215713	XIVYXVHGGVHVOC-LBPRGKRZSA-N	298.386	4.420	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)c1cccc2[nH]ccc12	36165564	IKWXUKHLMLWRPH-UHFFFAOYSA-N	270.719	4.074	0	40	CIAB	
Cc1ccc(C(=O)N(Cc2ccc([C@@H]3C[C@@H]3C)o2)C2CC2)o1	41894207	ICDHMCUDDOXDGW-XHDPSFHLSA-N	299.370	4.109	0	40	CIAB	
Cc1nnc([C@H](C)Sc2nc3ccc(Cl)cc3o2)o1	69568245	PPZRTSHNJJIFQX-LURJTMIESA-N	295.751	4.026	0	40	CIAB	
Cc1cc(C)c2nc(-c3cccc(N)c3)sc2c1	73635411	NZZGGKFTJHBILU-UHFFFAOYSA-N	254.358	4.162	0	40	CIAB	
FC(F)(F)c1ccccc1OCc1ccccc1	95733671	DNKSXCATKBGGBZ-UHFFFAOYSA-N	252.235	4.284	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(C)c(Br)c2)cc1	95917185	VYWXEQZNBYNUFE-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
COc1ccc(OC)c2c1[C@@H]1C=C[C@@H]2[C@@]23C=C[C@@]12CC=CC3	101037299	ZYPWYOGMGZRBNB-WZBLMQSHSA-N	292.378	4.347	0	40	CIAB	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC(=O)[C@]2(C)CCC(=O)[C@@H]12	118933195	XJUREFZGEVDLKF-TUFDPHIWSA-N	288.431	4.167	0	40	CIAB	
Cc1c(C=O)c2cc(OC(C)C)ccc2n1C(C)C	223753986	TXPITTUJNDRWQO-UHFFFAOYSA-N	259.349	4.130	0	40	CIAB	
CC(C)N1CCC[C@@H]1c1ccnc(-c2ccnn2C(C)C)c1	257315266	VAOQBLLZMLIJIP-QGZVFWFLSA-N	298.434	4.071	0	40	CIAB	
O=C(Nc1ccc2scnc2c1)C1CCCCCC1	522358117	GYOUUKNNIFKHIN-UHFFFAOYSA-N	274.389	4.205	0	40	CIAB	
OCc1cc(-c2cccs2)nc2cc(Cl)ccc12	685937046	IYGGSFAQCAVVHO-UHFFFAOYSA-N	275.760	4.109	0	40	CIAB	
CN(C(=S)Nc1ccccc1)c1ccc(Cl)cc1	41312	QOPILIQXRSLOCA-UHFFFAOYSA-N	276.792	4.173	0	40	CIAB	
O=C1C[C@@H](c2ccccc2Cl)Oc2ccccc21	78591	UHPRBHSQHQJOQU-HNNXBMFYSA-N	258.704	4.047	0	40	CIAB	
CC(C)(C)c1ccc(NC(=O)CC(=O)c2ccccc2)cc1	137185	IKYVNKAKEWAKEG-UHFFFAOYSA-N	295.382	4.196	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)N1N=CC[C@@H]1c1ccccc1	544631	OPYCQEAYDIBYAD-OAHLLOKOSA-N	299.761	4.305	0	40	CIAB	
CSc1ccc(NC(=O)/C=C/c2ccccc2)cc1	1738635	RMEXHRHHMLRUTF-KPKJPENVSA-N	269.369	4.060	0	40	CIAB	
Cc1cccc(C(=O)N2CCC(c3ccccc3)CC2)c1	5619434	FWOXKQSILOFEJR-UHFFFAOYSA-N	279.383	4.015	0	40	CIAB	
CCSc1nc(C)cc(C)c1C(=O)Nc1ccccc1	12276380	NYUCACLEXZMLSE-UHFFFAOYSA-N	286.400	4.063	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)[C@@H]1CCCc2ccccc21	13021757	SKKVQUJNQAFKGP-MRXNPFEDSA-N	285.774	4.399	0	40	CIAB	
Cc1ccc(Nc2sc3c(c2C(=O)O)CCCC3)cc1	16293528	LWDFLKKNRMKGCA-UHFFFAOYSA-N	287.384	4.377	0	40	CIAB	
Cc1ccc(O[C@H](C)CN[C@H](C)c2ccccc2)cc1	19737855	JOKLUPQCOGAYQO-HZPDHXFCSA-N	269.388	4.113	0	40	CIAB	
Brc1ccc(-c2cn3c(n2)CCCCC3)cc1	28114624	GPTVCPAIZPKPNH-UHFFFAOYSA-N	291.192	4.039	0	40	CIAB	
O=C(CCc1ccsc1)N1CCC[C@@H]1c1ccsc1	36395071	PBGNLDMEPSICPI-CQSZACIVSA-N	291.441	4.106	0	40	CIAB	
CCCCCCOc1ccc(C(=O)C(F)(F)F)cc1	43505049	IOXMOKXUKCBAJP-UHFFFAOYSA-N	274.282	4.391	0	40	CIAB	
C1CCC(Nc2nnc(SC3CCCC3)s2)CC1	60346718	MTXZFAGCEIAWTA-UHFFFAOYSA-N	283.466	4.317	0	40	CIAB	
Fc1c(F)c(OC(F)(F)Cl)c(F)c(F)c1Cl	95215590	OBABHULROHPFML-UHFFFAOYSA-N	284.970	4.064	0	40	CIAB	
CC[C@H](C)[C@H](C)NCCCCOCCc1ccccc1	95967352	MHYUWXPGJZIABK-IRXDYDNUSA-N	277.452	4.050	0	40	CIAB	
CCc1ccc(NC(=O)c2cccc3c2CCCC3)cc1	98073253	WGZHLGCONPUFKR-UHFFFAOYSA-N	279.383	4.380	0	40	CIAB	
Cc1cc(C)c(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)c(C)c1	102445289	HXAGDODOYOIHOT-HRCADAONSA-N	271.404	4.377	0	40	CIAB	
CCCC[Sn](CC)(CC)CC	195766959	UVPJFOOYINQGPP-UHFFFAOYSA-N	263.013	4.295	0	40	CIAB	
Cc1ccnc(Nc2ccc(C(F)(F)F)cc2)c1	199720240	OPNMIEKGZFCUOF-UHFFFAOYSA-N	252.239	4.152	0	40	CIAB	
C[C@H](N)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C	222103024	LFSRKKRTSWCPDC-NZSZNBDPSA-N	299.458	4.212	0	40	CIAB	
CCSc1ccccc1C(=O)NC[C@H](C)c1ccccc1	224639507	UFVLJKOSFQEZJZ-AWEZNQCLSA-N	299.439	4.332	0	40	CIAB	
CC(C)COc1c(Cl)cc(C(C)(C)C)cc1C(=O)O	225283535	CBWOGISMILETTQ-UHFFFAOYSA-N	284.783	4.371	0	40	CIAB	
CCCO[C@](C)(CC)C(=O)Nc1ccc(OC(C)C)cc1	225729057	ODPCGQZLWXSSDQ-QGZVFWFLSA-N	293.407	4.008	0	40	CIAB	
CCCCC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O	1732198	XZNPSJMQTKRJDU-GFCCVEGCSA-N	291.174	4.406	0	40	CIAB	
Brc1c(-c2ccccc2)nnc2ccccc12	3101850	JALJXXVPTBWIPX-UHFFFAOYSA-N	285.144	4.059	0	40	CIAB	
Cc1cc2occ(CC(=O)NC(C)(C)C)c2cc1C(C)C	3552406	HBZMICMOMLXEFU-UHFFFAOYSA-N	287.403	4.322	0	40	CIAB	
O=Cc1cccc(-c2ccc(Cl)c(Cl)c2)c1	4204233	IEQLUDRWODFAGL-UHFFFAOYSA-N	251.112	4.473	0	40	CIAB	
c1csc(-c2cc(-c3cc(-c4cccs4)[nH]n3)n[nH]2)c1	5479251	TUQMPRXEJWYKOD-UHFFFAOYSA-N	298.396	4.257	0	40	CIAB	
CC(C)(C)CC(=O)Nc1ccc(Cl)c(Cl)c1	5496140	LQGGHJZBLPRFJY-UHFFFAOYSA-N	260.164	4.368	0	40	CIAB	
Cc1cccc(NC(=O)COc2ccccc2C(C)C)c1C	5548667	CJGLWMBUMZXJDL-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
CC(C)C[C@H](NC(=O)c1ccc(F)cc1)c1ccccc1	7036989	APTXUMWHNWRTOQ-KRWDZBQOSA-N	285.362	4.343	0	40	CIAB	
O=C(NCc1ccccc1Cl)c1ccc(Cl)cc1F	7952174	YBDKZPPQEBURDP-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
COc1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1	8702506	WBYFIKLXHJZTFN-UHFFFAOYSA-N	283.249	4.089	0	40	CIAB	
COc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1	9315097	CCCBBRNNKCZJQA-UHFFFAOYSA-N	296.153	4.254	0	40	CIAB	
CCOc1ccccc1CN(CC)Cc1ccccc1	9553850	RXBRFIGUMRNGSG-UHFFFAOYSA-N	269.388	4.107	0	40	CIAB	
Cc1ccc(-c2cc(C(=O)Nc3ccccc3)no2)cc1F	11916876	JCYGSXDYKZMKIY-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1ccc2c(c1)CCC2	12901929	CHAZVNLXQGUDNL-UHFFFAOYSA-N	279.383	4.298	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2ccc3c(c2)CCC3)c1	12995326	VFFGHBJHQSFGAI-UHFFFAOYSA-N	265.356	4.044	0	40	CIAB	
CCOc1ccccc1/C=C1\C(=O)Nc2ccc(Cl)cc21	20114018	VKYSZDHAHWMIII-ZROIWOOFSA-N	299.757	4.231	0	40	CIAB	
CCOC(=O)c1ccc(Sc2ccc(Cl)cc2)nc1	25066989	OYIYAUBKPBRYTH-UHFFFAOYSA-N	293.775	4.063	0	40	CIAB	
CCCCCc1ccc(C(=O)c2ccnc(C)c2)cc1	45038548	FOLSLRKRCOOORR-UHFFFAOYSA-N	267.372	4.354	0	40	CIAB	
CC(C)c1ccc(C(=O)CCC(=O)Nc2ccccc2)cc1	49897008	UUMLJSOXERTLPY-UHFFFAOYSA-N	295.382	4.412	0	40	CIAB	
CCC(=O)c1cc(-c2ccccc2)cc(Cl)c1O	52068521	KETYSQAEQDRGES-UHFFFAOYSA-N	260.720	4.305	0	40	CIAB	
CCOc1cc2ccccc2cc1Br	59712546	RLTDFWNXKQVSKR-UHFFFAOYSA-N	251.123	4.001	0	40	CIAB	
C[C@H](c1ccc(Br)cc1)C(F)(F)F	75839704	NSGZGNHASNAVRH-ZCFIWIBFSA-N	253.061	4.115	0	40	CIAB	
Cc1ccsc1CNc1ccc2ccccc2n1	85273685	LFSHYQOLNWFKLZ-UHFFFAOYSA-N	254.358	4.217	0	40	CIAB	
CC(C)COC1CCN(Cc2coc3ccccc23)CC1	92223053	YHMRTNXWCOQEPQ-UHFFFAOYSA-N	287.403	4.070	0	40	CIAB	
CC[C@H](SCc1nnc(C)o1)c1ccc(Cl)cc1	96467815	NPDJDTVAUARSBV-LBPRGKRZSA-N	282.796	4.416	0	40	CIAB	
Cc1c(Cl)cccc1C(=O)C(Cl)(Cl)Cl	212728211	QWMDPKOHRFRASM-UHFFFAOYSA-N	271.958	4.201	0	40	CIAB	
Cc1ccc(C)c([C@H](C)NC(=S)Nc2cccc(C)n2)c1	225538729	DYHFHDIHXSTHPB-AWEZNQCLSA-N	299.443	4.054	0	40	CIAB	
CCN(CC)Cc1cc(C(C)C)c(O)c(C(C)C)c1	167663	UZDAHSUNXJKTEG-UHFFFAOYSA-N	263.425	4.481	0	40	CIAB	
CC(=O)c1cc(C)ccc1OC(=O)c1ccc(Cl)cc1	173813	DEQKOXOQMBJDRS-UHFFFAOYSA-N	288.730	4.070	0	40	CIAB	biogenic
C[C@@H]1CC(c2ccccc2)(c2ccccc2)C[C@@H](C)N1C	1682378	BDJNJLJMYWGCJK-IAGOWNOFSA-N	279.427	4.475	0	40	CIAB	
O=C(O)CCCCCC(=O)c1cc(Cl)cc(Cl)c1	2378661	PPNBZMLWDZFQBB-UHFFFAOYSA-N	289.158	4.211	0	40	CIAB	
O=C(Cc1ccc(F)cc1)c1cccc(Br)c1	2579760	ZQYHTVCWCDTCFZ-UHFFFAOYSA-N	293.135	4.014	0	40	CIAB	
Cc1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1	3548057	ZHFXDJKMCOBOKV-JXMROGBWSA-N	271.747	4.300	0	40	CIAB	
O=C(Nc1ccc2c(c1)CCC2)c1c(F)cccc1Cl	3556176	TYPDGJPMEGEBPR-UHFFFAOYSA-N	289.737	4.220	0	40	CIAB	
CC(C)(C)OC(=O)/C=C(\Cc1ccccc1)C(F)(F)F	3847612	LBKWUMWETCEJPE-ZRDIBKRKSA-N	286.293	4.060	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC2	5513683	KYVJJDRAFORKKO-UHFFFAOYSA-N	286.762	4.473	0	40	CIAB	
CC(C)c1ccccc1NC(=O)c1ccc(F)cc1F	6375479	SVNBFMNXBOYXRH-UHFFFAOYSA-N	275.298	4.341	0	40	CIAB	
Fc1ccc([C@H]2SCc3nc4ccccc4n32)cc1F	12942743	RXSLHEFJEDSTSE-OAHLLOKOSA-N	288.322	4.108	0	40	CIAB	
Cc1c(Br)sc2sc(C=O)c(C)c12	15021034	IYHYLNUZVOCFTO-UHFFFAOYSA-N	275.192	4.155	0	40	CIAB	
Cc1ccc(NC(=O)NCCCCc2ccccc2)cc1	15934227	YBXZPLZDSYVTIE-UHFFFAOYSA-N	282.387	4.139	0	40	CIAB	
Cc1cc2cc(NC(=O)c3cccc(C)c3C)ccc2[nH]1	32818538	QJBCCNGEFUXLFX-UHFFFAOYSA-N	278.355	4.345	0	40	CIAB	
O=C(Cc1cccs1)c1cccc(Cl)c1Cl	38126012	BZSVRIAAXXXEPL-UHFFFAOYSA-N	271.168	4.480	0	40	CIAB	
Cc1nc2ccc(NC(=O)N3CCCCCC3)cc2s1	47080671	GPCLRQLWKUDXGP-UHFFFAOYSA-N	289.404	4.013	0	40	CIAB	
CCNc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1	72213100	KVCACPNRMFIJOG-SFHVURJKSA-N	295.430	4.241	0	40	CIAB	
Cc1cc(Nc2ccccc2)ncc1[C@@H](O)c1ccccc1	72223319	JJDPEOHVTWDLJC-IBGZPJMESA-N	290.366	4.215	0	40	CIAB	
CC1=CCN(C(=O)c2cc3ccc(C(C)C)cc3[nH]2)CC1	89919763	SXLQKIKWGGSMRZ-UHFFFAOYSA-N	282.387	4.084	0	40	CIAB	
Cc1ccc(C=O)c(OCc2c(F)cccc2Cl)c1C	95095150	RSFGYRGAEMUKOG-UHFFFAOYSA-N	292.737	4.487	0	40	CIAB	
Cc1ccc(C(=O)c2cccc(C)c2C)cc1Cl	95916401	OUKODECZLNEUMJ-UHFFFAOYSA-N	258.748	4.496	0	40	CIAB	
Cc1ccc(C(=O)c2cccc(F)c2Cl)c(C)c1	95916813	FEPOPZBPFSYXTF-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
Fc1cc(F)cc([C@H]2COc3cc(Cl)ccc3N2)c1	96531250	JDONSCQLCAPYHK-CYBMUJFWSA-N	281.689	4.164	0	40	CIAB	
O=C1[C@@H]2CCC[C@@H]1[C@H](c1ccccc1)N[C@@H]2c1ccccc1	100432110	KNKOJSYQFMMPDA-MKXGPGLRSA-N	291.394	4.058	0	40	CIAB	
Cc1noc2c1[C@@H](CC(C)C)C1=C(O)CCCC1=N2	102037175	FKXKUJQTRPEZCV-SNVBAGLBSA-N	260.337	4.195	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)CCc2ccc(C)c(C)c2)cc1	223358866	ZHOYOTCSVCMJQV-QGZVFWFLSA-N	295.426	4.422	0	40	CIAB	
CCc1ccc(CC)c(CNC(=O)CCc2ccccc2)c1	223525928	JYTLDCVZBAHVJZ-UHFFFAOYSA-N	295.426	4.060	0	40	CIAB	
CCC(C)(C)NC(=O)CCc1ccc(Cl)c(Cl)c1	225336333	PTWBYGWQMDHXKS-UHFFFAOYSA-N	288.218	4.231	0	40	CIAB	
Cc1cc(C)c(C(=O)N[C@@H](C)CCc2ccccc2)cc1C	225648114	NRJOOFXADUSEGR-KRWDZBQOSA-N	295.426	4.363	0	40	CIAB	
CNc1cc(C)c2oc(-c3ccc(C)cc3)nc2c1	226270103	YMTLDMGUBAEZJQ-UHFFFAOYSA-N	252.317	4.153	0	40	CIAB	
Cc1nnc(SCc2ccccc2)n1-c1ccc(F)cc1	409103414	BIJVHZIOGRPEAN-UHFFFAOYSA-N	299.374	4.007	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cc(C)cc(C)c2)cc1	164984	GYWGIUNQMJFDIT-UHFFFAOYSA-N	270.401	4.421	0	40	CIAB	
CCc1cc(/C=C2\OC(=O)c3ccccc32)cc(CC)c1O	378085	ICIMWUTVVGSRQO-BOPFTXTBSA-N	294.350	4.186	0	40	CIAB	
C[C@H]1[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)N1C(C)(C)C	1664224	JDPACBNWJBMGSW-FKRMFMFISA-N	293.410	4.408	0	40	CIAB	
CC[C@H](C)OP(=O)(O[C@H](C)CC)c1ccccc1	2146736	LVHRUHVOYXWOMW-NCNPBXTDSA-N	270.309	4.135	0	40	CIAB	
Cc1ccc(C(=O)c2ccccc2CN2CCCC2)c(C)c1	2515563	XIGFPSWESPRWPJ-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
O=C(O)c1cc(C2CC2)nc2c(Cl)cc(Cl)cc12	3756865	JMEBTDCRYFAOBR-UHFFFAOYSA-N	282.126	4.117	0	40	CIAB	
O=C(Nc1cccnc1)c1ccc(C2CCCCC2)cc1	4359598	CGXDOPJFYSVURG-UHFFFAOYSA-N	280.371	4.382	0	40	CIAB	
C1CCCc2c(-c3n[nH]c4c3CCCCCC4)n[nH]c2CC1	5479263	JFRHNUKKDOSNLZ-UHFFFAOYSA-N	298.434	4.118	0	40	CIAB	
CC[C@@H](C)NCc1ccccc1OCc1ccccc1	5907304	SRHLIZWKRYFIJA-OAHLLOKOSA-N	269.388	4.154	0	40	CIAB	
O=C(O)/C(=C\c1ccccc1O)c1cccc2ccccc12	6244053	LBDPCRORIANWGX-ATVHPVEESA-N	290.318	4.171	0	40	CIAB	
Cc1ccc2c(CC(=O)NC3CCCCCC3)coc2c1	8395272	OTGKGLUPMJOWLL-UHFFFAOYSA-N	285.387	4.123	0	40	CIAB	
CCOc1ccc(C(=O)NC2CCCCCCC2)cc1C	13582436	VAOZEMKXTIGCQR-UHFFFAOYSA-N	289.419	4.236	0	40	CIAB	
CC(C)(C)c1coc2cc3o/c(=N/O)c4c(c3cc12)CCC4	13690867	KMKVSUIYHCNBFU-HTXNQAPBSA-N	297.354	4.255	0	40	CIAB	
CC(C)=C[C@H]1[C@@H](C(=O)Nc2cc(C)ccc2C)C1(C)C	16467353	YILBPCRIKHDTKH-HOCLYGCPSA-N	271.404	4.480	0	40	CIAB	
Fc1ccc([C@H]2OCc3cc(Br)ccc32)cc1	21986075	JMRFFXXIKAWNQQ-CQSZACIVSA-N	293.135	4.208	0	40	CIAB	
Clc1ccc(-n2nc(-c3ccccc3)nc2Cl)cc1	22125322	QWGZXGHOXCAFAJ-UHFFFAOYSA-N	290.153	4.241	0	40	CIAB	
Cc1noc(C)c1COc1ccc(Cl)cc1Cl	24548534	LIUNCMSKTVOWDK-UHFFFAOYSA-N	272.131	4.177	0	40	CIAB	
CCOc1cccc(C=O)c1OCc1ccccc1Cl	36986101	ZYPAHODGHNENGF-UHFFFAOYSA-N	290.746	4.130	0	40	CIAB	
CCCC(CCC)Nc1cc(NC(C)=O)ccc1C	37126920	SDIPTWKEHRCRGE-UHFFFAOYSA-N	262.397	4.334	0	40	CIAB	
Cc1ccc(CNNc2nc3c(C)ccc(C)c3s2)cc1	40542209	XOPRCUMJRSCVAA-UHFFFAOYSA-N	297.427	4.338	0	40	CIAB	
Cc1nc(C(F)(F)F)ccc1NC(=O)Nc1ccccc1	44676293	DEKJAPMFCZQOGL-UHFFFAOYSA-N	295.264	4.053	0	40	CIAB	
Cc1ccccc1C[S@@](=O)Cc1ccc(Cl)cc1	58131031	XXGMCRSJHJXGPZ-GOSISDBHSA-N	278.804	4.097	0	40	CIAB	
C[C@H](c1cccnc1)N(C)Cc1ccc2ccccc2c1	58225039	SZBXZILVAAYIGM-OAHLLOKOSA-N	276.383	4.428	0	40	CIAB	
Cc1nc(C[S@@](=O)Cc2ccc(C(C)C)cc2)cs1	69705726	INNXJGIJCDDHQN-LJQANCHMSA-N	293.457	4.024	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1cccnc1Cl	72211521	IQSCBDMNKAZIMK-CYBMUJFWSA-N	252.789	4.062	0	40	CIAB	
CCCN1CCCC[C@@H]1c1ccc(NC2CCCC2)nc1	72213976	ILINSSSWJKBTEJ-QGZVFWFLSA-N	287.451	4.373	0	40	CIAB	
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12	89762571	VFGOVUIYBMUVAD-UHFFFAOYSA-N	296.757	4.069	0	40	CIAB	
CCCCN(CCCC)Cc1ccc(S)cc1	95739997	XQHBMZFYTOQEJQ-UHFFFAOYSA-N	251.439	4.378	0	40	CIAB	
COC[C@H](N[C@@H](C)c1ccc(SC)cc1)c1ccco1	96478937	NWBMATQNYHJGNA-WFASDCNBSA-N	291.416	4.040	0	40	CIAB	
CC(C)(Cc1ccccc1)NC(=O)c1cccc(Cl)c1	96761807	GVEUTPHNYBHGLS-UHFFFAOYSA-N	287.790	4.091	0	40	CIAB	
C[C@@H]1C(O)[C@H](C)[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1	101840492	TUHNPNHADQMPAJ-ZXPBAKGESA-N	295.426	4.048	0	40	CIAB	
CC(C)c1ccc(CCC(=O)NCC2CCCCC2)cc1	224598271	ZNFIOVSTCYZDEG-UHFFFAOYSA-N	287.447	4.439	0	40	CIAB	
CCc1ccc(CC(=O)Nc2ccc(C)c(Cl)c2)cc1	224960120	NYBZYRLBCQYCNF-UHFFFAOYSA-N	287.790	4.392	0	40	CIAB	
Cc1ccc(C(=O)Sc2nc3ccc(C)cc3[nH]2)cc1	408618739	FKEKPRZPNAIUJE-UHFFFAOYSA-N	282.368	4.112	0	40	CIAB	
Nc1c[nH]c2nc(-c3ccccc3)cc(-c3ccccc3)c12	408718192	PGWWRHGKIXRTRC-UHFFFAOYSA-N	285.350	4.479	0	40	CIAB	
CCC[C@H](C)C(=O)c1ccc(OC(F)(F)F)c(F)c1	575360625	NVDNGUUDZWIGMG-QMMMGPOBSA-N	278.245	4.343	0	40	CIAB	
CC[C@@H](C(=O)Nc1ccc(F)c(F)c1)c1ccccc1	253565	NLZOOFGLGDYVMM-CYBMUJFWSA-N	275.298	4.097	0	40	CIAB	
O=C(CCc1c[nH]c2ccccc12)c1c[nH]c2ccccc12	489727	OOYJJJUYPUQBKK-UHFFFAOYSA-N	288.350	4.465	0	40	CIAB	biogenic
CCc1ccccc1NC(=O)c1cc(C)ccc1C	514596	BXDJVMBZCRVTJW-UHFFFAOYSA-N	253.345	4.118	0	40	CIAB	
O=C1CCCCCCCCCC[C@H]1CN1CCCC1	1640639	RNGQBZYBBHZFLZ-INIZCTEOSA-N	265.441	4.182	0	40	CIAB	
Cc1ccc(CNC(=O)CCCCc2cccs2)cc1	2728923	PTLTXLHNXQBJCQ-UHFFFAOYSA-N	287.428	4.086	0	40	CIAB	
CC[C@H](NC(=O)c1cc2ccccc2o1)c1cccs1	4551699	LDFFLVMSYSQEQW-LBPRGKRZSA-N	285.368	4.375	0	40	CIAB	
OCc1ccc2c(c1)[C@@H]1c3cccc(c3)[C@H]2c2ccccc21	4557422	RGPOXQLCCVHPIJ-LEWJYISDSA-N	284.358	4.166	0	40	CIAB	
CC(C)c1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)cc1	5005201	QZBXORJMNFUQQM-JGGQBBKZSA-N	257.377	4.185	0	40	CIAB	
CCSc1nc2ccccc2n1C(=O)/C=C/c1ccco1	6420091	HYJULSVXFBTGHE-MDZDMXLPSA-N	298.367	4.095	0	40	CIAB	
CCCc1nnc(SCc2ccc(Cl)cc2)n1CC	7605083	WPNMBHUVACNTIR-UHFFFAOYSA-N	295.839	4.196	0	40	CIAB	
CCc1ccccc1NC(=O)c1cc2cc(OC)ccc2o1	8088985	KRCQSFPCVYVGAK-UHFFFAOYSA-N	295.338	4.256	0	40	CIAB	
Cc1[nH]c2ccc(C(=O)N(C)c3ccccc3)cc2c1C	12946687	QQOFTUAFHTWURJ-UHFFFAOYSA-N	278.355	4.061	0	40	CIAB	
CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(C)cc1	13994683	NHCZGUHWTMYZTJ-MRXNPFEDSA-N	283.371	4.100	0	40	CIAB	
C[C@@H](O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1	16576697	RMYFJDPOMUJMRA-SNVBAGLBSA-N	290.750	4.037	0	40	CIAB	
Nc1ccc2nc(-c3ccc(-c4ccccc4)cc3)cn2c1	19953279	ICVBZCBIPOFSMQ-UHFFFAOYSA-N	285.350	4.251	0	40	CIAB	
O=C(Nc1cnc2ccccc2c1)c1cccc2ncccc12	25533972	BNCNBOLDWBQMJA-UHFFFAOYSA-N	299.333	4.035	0	40	CIAB	
OC1=Nc2c(ncn2-c2ccccc2)[C@H](c2ccsc2)C1	31820555	ONFLVVFPFZVKKV-ZDUSSCGKSA-N	295.367	4.057	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2CCCc3ccccc32)c(C)c1	32755152	OHINFHXNQCVVAV-KRWDZBQOSA-N	279.383	4.362	0	40	CIAB	
Cc1cc(C)c(C)c(S[C@@H](C(N)=O)c2ccccc2)c1C	32878962	VIKWOWPKAWWOPZ-QGZVFWFLSA-N	299.439	4.239	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](C(=O)NCC2(c3ccccc3)CC2)C1(C)C	32898846	WRODKKSXCVUCAA-IAGOWNOFSA-N	297.442	4.073	0	40	CIAB	
CC(C)(C)c1cc(Cl)ccc1OCCC1CCNCC1	42771029	LUFSOVDMOQZXFF-UHFFFAOYSA-N	295.854	4.406	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)Nc2ccccc2)cc1	48465768	JJDGPYFKSOFUHR-ZDUSSCGKSA-N	268.360	4.132	0	40	CIAB	
Cc1ccc2oc(Nc3nc4ccc(N)cc4s3)nc2c1	57352648	FWFMMLJONXFUPH-UHFFFAOYSA-N	296.355	4.072	0	40	CIAB	
CCCCc1ccc(NC(=O)[C@@H]2C[C@H]2c2cccnc2)cc1	58144780	CQMHRXNSZNJXJI-ZWKOTPCHSA-N	294.398	4.166	0	40	CIAB	
C[C@@H]1CCC[C@@H](NC(=O)c2ccccc2C(F)(F)F)[C@@H]1C	69666120	MQDUYTBGLOLFSA-JTNHKYCSSA-N	299.336	4.260	0	40	CIAB	
Cc1ccccc1-c1cc(-c2cccc(Cl)c2)nc(N)n1	71977602	UDEVEQQKDOQUQL-UHFFFAOYSA-N	295.773	4.355	0	40	CIAB	
O=C(Nc1cccc2ncccc12)c1ccc2ncccc2c1	72278394	GOBVSPMNKUAUQO-UHFFFAOYSA-N	299.333	4.035	0	40	CIAB	
Clc1cccc(-c2nc3cc(Cl)cnc3o2)c1	74328646	LFWFFRJBAUXRCX-UHFFFAOYSA-N	265.099	4.197	0	40	CIAB	
O=Cc1csc(-c2cccc(OCc3ccccc3)c2)n1	75824161	OEPOKWHJYJXUGD-UHFFFAOYSA-N	295.363	4.202	0	40	CIAB	
Cc1cc(CS[C@@H](C)c2ncc(C(C)(C)C)o2)no1	85228298	RPNZLTXRTARMQD-JTQLQIEISA-N	280.393	4.263	0	40	CIAB	
Cc1c(C(=O)O)n(CCCc2ccccc2)c2ccccc12	107840863	IBEHQFQRSSURML-UHFFFAOYSA-N	293.366	4.281	0	40	CIAB	
CC(C)(NCCSC1CCCCC1)c1nccs1	501033502	SYVJERBFVNEWNB-UHFFFAOYSA-N	284.494	4.034	0	40	CIAB	
CCc1ccc([C@H]2CC(=O)Nc3cc(C)c(C)cc32)cc1	90306	ZDPQETWKGYTILX-MRXNPFEDSA-N	279.383	4.340	0	40	CIAB	
S=c1[nH]c2c(s1)[C@@H]1c3ccccc3OC[C@H]1CS2	103544	CQEDRLWGEKTFRY-XVKPBYJWSA-N	293.438	4.052	0	40	CIAB	
O=C(Nc1nc2c(Cl)cccc2s1)c1ccccc1	364094	MKMVANVMVNHBDA-UHFFFAOYSA-N	288.759	4.202	0	40	CIAB	
COc1ccc(NC(=O)C[C@H](c2ccco2)C(C)C)cc1	489196	QKTDJTAYGKMVDJ-HNNXBMFYSA-N	287.359	4.057	0	40	CIAB	biogenic
Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccccc1	1685132	GJDSYABAYFWQCY-UHFFFAOYSA-N	260.360	4.247	0	40	CIAB	
COc1ccc2oc(=O)cc(-c3cc4ccccc4o3)c2c1	4586214	FWGLMMFLCJNBGE-UHFFFAOYSA-N	292.290	4.215	0	40	CIAB	biogenic
O=C(NCc1cccs1)c1ccc(-c2cccs2)cc1	4675420	KAYJQPZTLIQTGT-UHFFFAOYSA-N	299.420	4.407	0	40	CIAB	
CCCCCc1nn2c(C)c(-c3ccccc3)nc2s1	5182384	SKRMPYNDDYYSNZ-UHFFFAOYSA-N	285.416	4.499	0	40	CIAB	
CCN(c1ccc(NC(=O)C2CCCC2)cc1)C(C)C	5200400	DLLMNHDLLFUOGN-UHFFFAOYSA-N	274.408	4.050	0	40	CIAB	
CCn1cc(NC(=O)Nc2ncccc2C)c2ccccc21	5266205	VNOOBVHHIROXQV-UHFFFAOYSA-N	294.358	4.009	0	40	CIAB	
Cc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1F	5299982	ASMQXEBZRVLMTP-UHFFFAOYSA-N	283.306	4.259	0	40	CIAB	
CC[C@@H](C)NCc1ccc(OCc2ccccc2)c(OC)c1	5476272	CTLLESBERPXART-OAHLLOKOSA-N	299.414	4.162	0	40	CIAB	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=S)NC2CCCCC2)C1	6378213	PBRINRBAVCZOAH-RHSMWYFYSA-N	294.508	4.094	0	40	CIAB	
CCN(Cc1ccccc1)C(=O)/C(C)=C/c1ccccc1	6462949	XQZOINDJINOHSV-JQIJEIRASA-N	279.383	4.139	0	40	CIAB	
Cc1[nH]c2ccc(C(=O)NC3CCC(C)CC3)cc2c1C	7007371	BCUFYPCXVOTWAN-UHFFFAOYSA-N	284.403	4.093	0	40	CIAB	
Cc1ccc(CNCc2cccc(Br)c2)cc1	7537875	QYKQFIJVWKLZLU-UHFFFAOYSA-N	290.204	4.047	0	40	CIAB	
C[C@H](NC(=O)c1ccccc1Cl)c1ccc(Cl)cc1	7644664	VBONBWFBIMYBBZ-JTQLQIEISA-N	294.181	4.484	0	40	CIAB	
C[C@H](c1cccs1)N(C)C(=O)Nc1ccccc1F	12895519	LBWVARLCLWKBPO-SNVBAGLBSA-N	278.352	4.112	0	40	CIAB	
Clc1ccc(CNCc2ccc3[nH]ccc3c2)cc1	15424175	AVDWXIORHOWRMP-UHFFFAOYSA-N	270.763	4.111	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2cccc(Cl)c2F)c1	15997432	PCBGMNZPMSPYMN-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
CCOc1ccccc1CNc1cc(C)ccc1C	19993420	UVTUIXJHEOBBMU-UHFFFAOYSA-N	255.361	4.314	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2)cc1	20492452	ABXVDIVVWYIUIQ-LBPRGKRZSA-N	273.763	4.139	0	40	CIAB	
Cc1cc(NCCc2ccccc2)c2ccccc2n1	35206338	KSZBJWGGUFJETB-UHFFFAOYSA-N	262.356	4.198	0	40	CIAB	
Clc1ncccc1[C@H]1CCCCN1Cc1ccccc1	72211523	YVZCYVDPXSTFTD-MRXNPFEDSA-N	286.806	4.462	0	40	CIAB	
CCCN1CCCC[C@H]1c1ccc(NC2CCCC2)nc1	72213977	ILINSSSWJKBTEJ-KRWDZBQOSA-N	287.451	4.373	0	40	CIAB	
C[C@@H](SCc1nnc(C2CC2)o1)c1cccs1	77962262	ZCTSKQFJNSDWSI-MRVPVSSYSA-N	266.391	4.003	0	40	CIAB	
Cc1nc2ccccc2n1-c1cccc(Br)c1	95915563	NFAUSWIWPDUMSM-UHFFFAOYSA-N	287.160	4.096	0	40	CIAB	
Cc1cc(-c2csc(Nc3ccccn3)n2)c(C)o1	96124488	ZIZTZHVQIIPJGV-UHFFFAOYSA-N	271.345	4.159	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(F)cc1Cl)[C@@H]1C[C@H]2CC[C@H]1C2	102181443	DUIZBZJEUSQOSX-ZHPDPMBESA-N	295.785	4.034	0	40	CIAB	
CNCC[C@@H](c1cccs1)c1ccc2ccccc2c1O	141685389	OVFQQDSHNMUCLP-OAHLLOKOSA-N	297.423	4.348	0	40	CIAB	in-vitro
CC1=CC(C)(C)Nc2c(F)cc(Br)cc21	199798859	KEJGKTIXUPWISH-UHFFFAOYSA-N	270.145	4.196	0	40	CIAB	
Cc1cccc(Cn2c(C)c(C(=O)O)c3ccccc32)c1	216946539	JCLDGDSEAOZOER-UHFFFAOYSA-N	279.339	4.005	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)Cc2ccc(C)cc2C)cc1	224952247	SHTXAPMROWOCSY-INIZCTEOSA-N	281.399	4.032	0	40	CIAB	
Cc1cc(C)c(C(=O)Nc2ccc(F)cc2F)cc1C	225642394	HUYFWKCXKDREOG-UHFFFAOYSA-N	275.298	4.142	0	40	CIAB	
CCCN1c2c(OC)cc(C=O)cc2[C@H](C)CC1(C)C	260625011	XWSZCTFKNVRJCQ-GFCCVEGCSA-N	275.392	4.010	0	40	CIAB	
CC[C@H](/C=C\[C@H]1C(C)=CCCC1(C)C)OC(C)=O	299888810	YLDFUDZJFRBNRS-TWEVIJGYSA-N	250.382	4.267	0	40	CIAB	
CC(C)Cc1ccccc1CN[C@@H](C)c1cccnc1	527921897	VXCHUTRCMITMIC-HNNXBMFYSA-N	268.404	4.131	0	40	CIAB	
CC[C@@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1	437949	GODYNHKNQZMRJA-OAHLLOKOSA-N	273.763	4.472	0	40	CIAB	
CC(C)[C@H]1O[C@@H](c2ccccc2Cl)OCC1(C)C	1631370	HSNQKHLDFUPCMG-KGLIPLIRSA-N	268.784	4.436	0	40	CIAB	
Clc1ccc2c(ccc[n+]2CCc2ccccc2)c1	1668291	RRKGTTHJCRVBCU-UHFFFAOYSA-N	268.767	4.023	0	40	CIAB	
CC1(C)c2ccccc2C(=O)[C@@H]1Cc1ccccc1	1735157	ZHYLUBVFOAXIOB-INIZCTEOSA-N	250.341	4.019	0	40	CIAB	
CCCCCC[C@@H]1OC[C@@]2(CO)[C@@H](C)[C@@H]1C(C)=C[C@H]2C	2139374	AUOVKGKQXRJJTJ-RSJGLCBASA-N	280.452	4.183	0	40	CIAB	biogenic
CC(=O)Nc1cc(C)ccc1C12CC3CC(CC(C3)C1)C2	5007323	ZUVHGPGTMJWZRP-UHFFFAOYSA-N	283.415	4.421	0	40	CIAB	
CCSc1ccccc1C(=O)NCc1ccc(C)cc1	6439967	ZEELRHXRKCGGHT-UHFFFAOYSA-N	285.412	4.037	0	40	CIAB	
C[C@H]1Cc2ccccc2N1C(=O)c1cc2ccccc2o1	8748673	AWGVQROQMUZEKE-LBPRGKRZSA-N	277.323	4.024	0	40	CIAB	
CSCc1ccc(C(=O)Nc2ccc(F)cc2Cl)o1	9514752	DSXULEILSNRFQC-UHFFFAOYSA-N	299.754	4.187	0	40	CIAB	
N[C@H](c1ccc(Cl)cc1)c1ccccc1C(F)(F)F	19804076	NEIJJYCDOZLQTH-CYBMUJFWSA-N	285.696	4.407	0	40	CIAB	
CCCCc1ccc(N)cc1OCc1ccccc1	35635707	FZBHVMVKTREEEM-UHFFFAOYSA-N	255.361	4.190	0	40	CIAB	
CC[C@@H]1CCCCN1c1cc(Br)ccc1C=O	37083519	YAHRTIYLFMRZKR-CYBMUJFWSA-N	296.208	4.031	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)Nc2cccc(C)c2C)o1	40095315	SUQHBDOSIYWDJQ-CYBMUJFWSA-N	272.348	4.088	0	40	CIAB	
CCCCCOc1ccc(C(C)=O)cc1Br	61695787	DWLFNFVLRVEHEX-UHFFFAOYSA-N	285.181	4.221	0	40	CIAB	
C[C@@H]1CC(Nc2ccc(C(F)(F)F)cn2)C[C@@H](C)C1	84976339	MXKMYQHHKVXBNU-UWVGGRQHSA-N	272.314	4.337	0	40	CIAB	
Cc1ccc2c(c1)C=CC21CCN(C(=O)OC(C)(C)C)CC1	91303143	KRZLIHJCCINWTR-UHFFFAOYSA-N	299.414	4.291	0	40	CIAB	in-vitro
O=C(c1cc(F)c(F)c(F)c1F)C1CCCCC1	95731279	YJQKWABJQHQCLG-UHFFFAOYSA-N	260.230	4.006	0	40	CIAB	
CO[C@H](C)c1cccc(NCc2sc(C)nc2C)c1	96482855	AMHLCEBRTRNHAC-LLVKDONJSA-N	276.405	4.079	0	40	CIAB	
Cc1cccc(CCCNC(=O)c2cc3ccccc3o2)c1	219946137	NMPOBWLJWBOKGL-UHFFFAOYSA-N	293.366	4.104	0	40	CIAB	
COc1ccc(C(=O)Nc2ccccc2C(C)C)cc1C	223955919	CXLGFSXJVQKHNM-UHFFFAOYSA-N	283.371	4.379	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H](C)c2cc(C)ccc2C)nc1	225538652	KJRZOQHZLRZCDD-CQSZACIVSA-N	299.443	4.054	0	40	CIAB	
O=C(O)c1cccc(-c2cccc([C@@H]3CCCCCN3)c2)c1	2037873651	JPHPVANAEQRRHR-SFHVURJKSA-N	295.382	4.257	0	40	CIAB	
Cc1ccc2nc(N3CCCC3)nc(-c3ccccc3)c2c1	67987	ZJIOJFNKMCGMQN-UHFFFAOYSA-N	289.382	4.205	0	40	CIAB	
Cc1cc(Cl)nc(SCc2ccccc2Cl)n1	303852	LVCHGNHQESCABQ-UHFFFAOYSA-N	285.199	4.384	0	40	CIAB	
FC(F)(F)c1cccc(OCc2cnc(Cl)s2)c1	1398385	PAFWBSKXQQQKOT-UHFFFAOYSA-N	293.697	4.394	0	40	CIAB	
CC(C)[C@H]1O[C@@H](c2ccc(Cl)cc2)OCC1(C)C	1631375	AQKHFXIJJKEBTE-KGLIPLIRSA-N	268.784	4.436	0	40	CIAB	
CCCN(CCC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1	3181372	QLEYAENRHBCCLS-UHFFFAOYSA-N	277.476	4.060	0	40	CIAB	
CC(C)(C)COC(=O)N[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	5370995	GUOIVIBNHOYWDD-BFHYXJOUSA-N	267.413	4.118	0	40	CIAB	
Fc1ccc(NC(=S)N2CC[C@H]3CCCC[C@H]3C2)cc1	7619081	MQBBEOWDDNTNDK-OLZOCXBDSA-N	292.423	4.035	0	40	CIAB	
Cc1cccc(Oc2ccc(C(F)(F)F)cc2N)c1	8702558	QRUSKLPDISMZSL-UHFFFAOYSA-N	267.250	4.388	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)c2ccc(F)cc2)cc1	11631594	BLCLMQWXFWFIDB-UHFFFAOYSA-N	256.320	4.354	0	40	CIAB	
Cc1cc(C(=O)Nc2cccc(OC(F)(F)F)c2)c(C)o1	31076726	FEXOTCJLYCAIKW-UHFFFAOYSA-N	299.248	4.047	0	40	CIAB	
CN[C@@H](C)c1cccc(-c2ccc(OC(C)C)cc2)c1	38073463	GSUWBZHRSDPBCZ-AWEZNQCLSA-N	269.388	4.421	0	40	CIAB	
Cc1noc(C)c1CN(C)[C@@H](C)c1cccc(Cl)c1	52162358	MXHOSIPUALYSTM-NSHDSACASA-N	278.783	4.138	0	40	CIAB	
Cc1ccc(C[S@](=O)Cc2ccc(F)cc2Cl)cc1	58168110	ONLONMCZVTYQOB-LJQANCHMSA-N	296.794	4.236	0	40	CIAB	
O=C(Oc1ccccc1)Sc1nnc(-c2ccccc2)o1	71405991	OYHCXADVXQIAHI-UHFFFAOYSA-N	298.323	4.028	0	40	CIAB	
Cc1noc([C@@H](C)SCc2nc(C(C)(C)C)cs2)n1	89718590	DYZTYWBFGUMRJK-MRVPVSSYSA-N	297.449	4.126	0	40	CIAB	
FC(F)(F)c1ccc(N2CCCC2)c(Br)c1	95080843	LVZYKTJTUMDMGS-UHFFFAOYSA-N	294.114	4.068	0	40	CIAB	
FC(F)Oc1c(Cl)cc(Br)cc1Cl	95215510	RWQOWCFPTCFWBF-UHFFFAOYSA-N	291.906	4.357	0	40	CIAB	
Cc1cccc(-c2ccc(C(=O)C(F)(F)F)cc2)c1	95728881	KKTHMHMKELFUOU-UHFFFAOYSA-N	264.246	4.407	0	40	CIAB	
CCCCc1ccc(C(=O)c2cc(OC)cc(OC)c2)cc1	95916131	VHOMGDURESSWLM-UHFFFAOYSA-N	298.382	4.277	0	40	CIAB	
COc1cccc(OC)c1C(=O)c1ccc(C(C)(C)C)cc1	95916150	VYBZFVLXGINSFP-UHFFFAOYSA-N	298.382	4.232	0	40	CIAB	
Cc1ccc([C@@H](C)N[C@@H](C)c2nc3ccccc3o2)o1	97111269	UTIABMHCNKERSE-NEPJUHHUSA-N	270.332	4.141	0	40	CIAB	
C[C@@H](SCCCc1nc2ccccc2o1)c1cnccn1	191018537	STIMTNKIMDQFED-GFCCVEGCSA-N	299.399	4.045	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1ccccc1SC	199334529	ZQIRHFOSVYUVDN-ZDUSSCGKSA-N	279.449	4.355	0	40	CIAB	
O=C(O)[C@H](Cc1ccc(Cl)cc1)Sc1ccccc1	199894398	ZLFDCBIODVIPAO-AWEZNQCLSA-N	292.787	4.128	0	40	CIAB	
CCc1ccc(CC(=O)N[C@H](CC)c2ccccc2)cc1	222612709	SBIMJYZNHVMSNU-GOSISDBHSA-N	281.399	4.059	0	40	CIAB	
Cc1nc2cc(NC(=O)N3CCCCCC3)ccc2s1	408980111	VAWRWEVAFLRQBS-UHFFFAOYSA-N	289.404	4.013	0	40	CIAB	
COc1cc(C(=O)C[C@@H](C)CC(C)(C)C)ccc1F	575357433	KBGUSDFZCGUTIP-LLVKDONJSA-N	266.356	4.479	0	40	CIAB	
Cc1ccc2nc(-c3ccc(F)cc3)cc(C(=O)O)c2c1	323653	FEUOXPARVIPXKS-UHFFFAOYSA-N	281.286	4.048	0	40	CIAB	
Cc1cccc(C(=O)Oc2ccc3ccc(O)cc3c2)c1	365167	RROMHQDAIJUKLZ-UHFFFAOYSA-N	278.307	4.073	0	40	CIAB	
Cc1cccc(C2=Nc3ccccc3N3CC=CC=C23)c1	1573959	SPAVWYSSNDQMMF-UHFFFAOYSA-N	272.351	4.390	0	40	CIAB	
CCC(CC)C1(C(=O)OCCN(CC)CC)CCCCC1	1719280	CDVKQUHUKXGHCX-UHFFFAOYSA-N	297.483	4.258	0	40	CIAB	
Cc1cc(O)cc(C)c1NC(=O)c1ccc2ccccc2c1	3077775	HOQBTURUKQLLPG-UHFFFAOYSA-N	291.350	4.415	0	40	CIAB	
Cc1ccc([C@H](O)c2ccc(C(C)(C)C)cc2)cc1	4242263	GNUNDQHVUIRYMH-KRWDZBQOSA-N	254.373	4.374	0	40	CIAB	
S=C1NC2(CCCCC2)C2=C(CCCC2)S1	5413377	BXRDNEVBCFDHNN-UHFFFAOYSA-N	253.436	4.139	0	40	CIAB	
Cc1ccc(N(Cc2cccs2)C(=O)c2ccco2)cc1	8586637	OACHXLLSBSHAOH-UHFFFAOYSA-N	297.379	4.497	0	40	CIAB	
Cc1ccc2oc(C(=O)Nc3cccc(C)c3C)cc2n1	8793870	ZPRJDJMYXZCZEF-UHFFFAOYSA-N	280.327	4.005	0	40	CIAB	
COc1ccc(C(=O)c2ccc(C(C)C)cc2)cc1OC	11631653	BYUVEVPBDMNTOH-UHFFFAOYSA-N	284.355	4.058	0	40	CIAB	
COc1ccnc(Oc2ccc(Cl)c3ccccc23)n1	12759215	SYGGAJVTPDIDJP-UHFFFAOYSA-N	286.718	4.084	0	40	CIAB	
CC(C)CCC[C@H](C)NC(=O)c1cc2cc(F)ccc2[nH]1	13957092	KWCSRYMYYVAEMH-LBPRGKRZSA-N	290.382	4.252	0	40	CIAB	
FC(F)(F)c1ccc2cccc(Br)c2n1	16159941	OSWXDIFARUFKTR-UHFFFAOYSA-N	276.055	4.016	0	40	CIAB	
COc1ccc(NCc2cccc(F)c2)cc1Cl	19903498	TXPBOMHZAAFJTP-UHFFFAOYSA-N	265.715	4.100	0	40	CIAB	
Cc1cccc(OC(=O)c2cc(-c3ccccc3)on2)c1C	20896628	CQTUWHAFWCYAHC-UHFFFAOYSA-N	293.322	4.178	0	40	CIAB	
COc1ccc2cc(CN[C@@H](C)c3cccnc3)ccc2c1	25365394	QDNQSWFUIOCWDF-AWEZNQCLSA-N	292.382	4.094	0	40	CIAB	
CCN(CC)CCC[C@@H](C)Nc1ccc2ccccc2n1	36858581	GEQQWZVVWXHOCJ-OAHLLOKOSA-N	285.435	4.157	0	40	CIAB	
O=C(O)/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2)o1	70453076	ROJUCCZWDUNYEI-SOFGYWHQSA-N	282.217	4.063	0	40	CIAB	
CC(C)CN1CCC[C@H]1c1cnc2ccccc2c1	72219571	GXSRHEXLSPEEAA-KRWDZBQOSA-N	254.377	4.028	0	40	CIAB	
Cc1cccc2c(C(F)(F)F)cc(Br)nc12	75895722	PJFYDRQIUOECNM-UHFFFAOYSA-N	290.082	4.325	0	40	CIAB	
C[C@H](C1CC1)n1nccc1NCc1ccc(Cl)cc1	89894213	JZIQWSAWIAQNSW-LLVKDONJSA-N	275.783	4.120	0	40	CIAB	
CSc1ccc(C(=O)c2cc(F)cc(Cl)c2)cc1	95916204	KKKZZZGWWKYWFD-UHFFFAOYSA-N	280.751	4.432	0	40	CIAB	
Cc1noc(C)c1[C@H](C)Nc1ccnc2c(F)cccc12	195578601	VYLJGNZBXRMNHP-VIFPVBQESA-N	285.322	4.152	0	40	CIAB	
COc1ccc(C(=O)CCc2c[nH]c3ccccc23)cc1F	199731788	FPNPKGFPBJOYRW-UHFFFAOYSA-N	297.329	4.131	0	40	CIAB	
Cc1ccc(CCC(=O)NC[C@@H](C)c2ccccc2)cc1C	225135393	SCAIRUWPLCVXDP-QGZVFWFLSA-N	295.426	4.156	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)CCCSc1ccc(Cl)cc1	225229693	IJWJFSMXMOIIMT-GFCCVEGCSA-N	299.867	4.373	0	40	CIAB	
Cc1ccc2c(c1)-c1cc(C)nn1[C@@H](c1cccs1)N2	817742	DJBCHQJUBVPAGR-INIZCTEOSA-N	281.384	4.201	0	40	CIAB	
Cc1ccc(S[C@@H]2C(=O)[C@]3(C)CC[C@H]2C3(C)C)cc1	1631108	CMLBTJJHSMPVLN-KEYYUXOJSA-N	274.429	4.481	0	40	CIAB	
Cc1c(C(C)(C)C)cc(C(C)(C)C)c2c1CN(C)CO2	1679794	SDSPQJSCEQIAEW-UHFFFAOYSA-N	275.436	4.372	0	40	CIAB	
CN(C)CC[C@]12CCCC[C@H]1CCc1ccccc12	2022086	OUYMNJSATUVSSG-FUHWJXTLSA-N	257.421	4.013	0	40	CIAB	
CCCCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1	2069542	DNMDRGKATDIALX-UHFFFAOYSA-N	281.355	4.046	0	40	CIAB	
CC1CCN(Cc2cc(=O)oc3ccc(C(C)C)cc23)CC1	2326108	OLHRCKFHGSKSLG-UHFFFAOYSA-N	299.414	4.148	0	40	CIAB	biogenic
Cc1ccccc1N[S@@](=O)C12CC3CC(CC(C3)C1)C2	4680988	WCUUCKFTSLZKGY-BVGNHZQFSA-N	289.444	4.039	0	40	CIAB	
c1ccc(NN2C(c3ccccc3)=N[C@H]3CCCC[C@H]32)cc1	6222888	UXVLZFXHDHJVJW-ZWKOTPCHSA-N	291.398	4.087	0	40	CIAB	
Cc1cccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)c1	6336059	QQUHKINJWZXBDI-LBPRGKRZSA-N	288.391	4.182	0	40	CIAB	
COc1ccc(C(=O)Nc2c(C)cc(Cl)cc2C)cc1	6922090	WFPHSXAXIKNVMF-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
Cc1cccc(NCc2ccc(Br)cc2)c1	8701748	DJGZGSRJKMNSLB-UHFFFAOYSA-N	276.177	4.370	0	40	CIAB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)CC1CCCC1	11058891	MRMAYJXFYFYOSL-UHFFFAOYSA-N	297.402	4.008	0	40	CIAB	
CCc1cccc(CC)c1NC(=S)NC1CCCC1	13789069	IYYGWUBARMJDHC-UHFFFAOYSA-N	276.449	4.040	0	40	CIAB	
Cc1ccsc1C(=O)Nc1ccc(C)c2ncccc12	31091714	CIEWWHLUTJPAHE-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
Cc1cc(C(=O)O)c(C)n1Cc1cccc2ccccc12	52048817	SMZHCPJBXUIZJG-UHFFFAOYSA-N	279.339	4.005	0	40	CIAB	
O=C(O)c1cc(C(F)(F)F)ccc1SC1CCCC1	62831355	YKFLHRMDKCGQFR-UHFFFAOYSA-N	290.306	4.438	0	40	CIAB	in-vitro
CCCN1CCC[C@@H]1c1ccc(N(C(C)C)C(C)C)nc1	72212957	WEHXKDSCQZRFBX-QGZVFWFLSA-N	289.467	4.252	0	40	CIAB	
CCCCN1CCCC[C@H]1c1cccnc1N1CCCC1	72216007	NHMSDWSKTSUSMC-KRWDZBQOSA-N	287.451	4.009	0	40	CIAB	
ClC1(Cl)[C@H]2[C@H]1[C@H]1[C@@H]([C@H]3[C@H]4C[C@H]4[C@H]1C31CC1)C21CC1	100244984	URSGRYIEODZBQM-HPNDJQKKSA-N	281.226	4.108	0	40	CIAB	biogenic,in-vitro
CNCc1c(C)n(C(C)C)c2ccc(OC(C)C)cc12	223759381	PCHHSQYVMVRMAU-UHFFFAOYSA-N	274.408	4.037	0	40	CIAB	
Cc1ccc(C(=O)NC[C@H](C)c2ccccc2)c(Cl)c1	225004362	HYNMAFOLSMKKEM-ZDUSSCGKSA-N	287.790	4.182	0	40	CIAB	
CC[C@@H](C)n1c(CC2CCCCC2)ccc1C(=O)OC	226023921	PFMZLXJABJGLGB-CYBMUJFWSA-N	277.408	4.369	0	40	CIAB	
CCN1c2cc(Cl)c(C(=O)O)cc2[C@H](C)CC1(C)C	260725406	VYDFHWKVHWOKEJ-SECBINFHSA-N	281.783	4.150	0	40	CIAB	
CCN(CC)c1ccc(-c2nc3ccccc3s2)o1	409187891	CKMZLHLAFZZHOJ-UHFFFAOYSA-N	272.373	4.403	0	40	CIAB	
O=c1oc2ccccc2c2c1Sc1ccccc1N2	171741	BUPPVTUKPWAYCH-UHFFFAOYSA-N	267.309	4.001	0	40	CIAB	
Nc1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1	235547	MDMZZYHAHPZWFT-UHFFFAOYSA-N	278.142	4.119	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccccc2F)c(C)c1	349667	BBCUMIVCUXMQED-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(C(C)(C)C)cc1	5515843	KLFTXSUSGHSWTQ-ZIAGYGMSSA-N	273.420	4.387	0	40	CIAB	
CC[C@H](C)NCc1cccc(OC)c1OCc1ccccc1	5907938	ROHHIYFBSGMNPK-HNNXBMFYSA-N	299.414	4.162	0	40	CIAB	
Clc1ccc(OCc2cnc(Cl)s2)cc1	6221811	UQMJQKRHTZOCNO-UHFFFAOYSA-N	260.145	4.029	0	40	CIAB	
CC[C@@H](O)c1nc2ccccc2n1[C@@H](C)c1ccccc1	7424830	WOMOUXTZMHOJHJ-SUMWQHHRSA-N	280.371	4.089	0	40	CIAB	
Cc1noc(C(C)C)c1C(=O)Nc1ccc(Cl)cc1	7941005	VUWSYPXEWZJMAK-UHFFFAOYSA-N	278.739	4.012	0	40	CIAB	
COc1cccc(-c2csc(-c3ccccc3OC)n2)c1	12696250	PFDUMKCCJIDAKZ-UHFFFAOYSA-N	297.379	4.494	0	40	CIAB	
FC(F)(F)c1cc(NCC2CC2)c2ccccc2n1	12985795	PEYSXQXTKACDIQ-UHFFFAOYSA-N	266.266	4.076	0	40	CIAB	
CCCCc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1	14877246	YYQKYFYLDWLBAZ-UHFFFAOYSA-N	297.354	4.010	0	40	CIAB	
CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1cccc(C)c1	22509080	OEGCKMZGIUHELE-KRWDZBQOSA-N	297.398	4.408	0	40	CIAB	
CC(C)c1cccc2sc(NC[C@@H]3CCCO3)nc12	36657604	SQMPRDKBKJEISC-NSHDSACASA-N	276.405	4.011	0	40	CIAB	
CCCCn1c(CCCCCN)nc2cc(Cl)ccc21	64874471	JEBDETJYPQUSAW-UHFFFAOYSA-N	293.842	4.161	0	40	CIAB	
O=C(O)[C@H]1C[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1	70452978	IUHVDWSAANFXPF-UWVGGRQHSA-N	297.137	4.442	0	40	CIAB	
Cc1nc(Nc2ccccc2)ccc1[C@H](O)c1ccccc1	72224360	OLAVAORQDYESFB-LJQANCHMSA-N	290.366	4.215	0	40	CIAB	
c1ccc([C@@H]2CN(CCC3CCCCC3)CCO2)cc1	78949919	XIYOXCURKBDFHL-SFHVURJKSA-N	273.420	4.030	0	40	CIAB	
CC[C@H]1CCc2[nH]c3ccc(Br)cc3c2C1	83729005	PEJKDONBINFFCF-VIFPVBQESA-N	278.193	4.445	0	40	CIAB	
CCCCCOc1ccc(C(=O)C(F)(F)F)cc1C	95732771	RKLZXQVVRKFRPJ-UHFFFAOYSA-N	274.282	4.309	0	40	CIAB	
O=C(CC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1	100719561	ZLQXJKTXGNVKQB-UHFFFAOYSA-N	292.256	4.058	0	40	CIAB	
O=C(Nc1ccc(N2CCCCC2)cc1)[C@H]1C[C@H]2CC[C@H]1C2	104126364	RVVSRYJNCMEMSK-MPGHIAIKSA-N	298.430	4.052	0	40	CIAB	
CCOC(=O)c1cc(-c2ccc(-c3ccccc3)cc2)on1	222274420	DRJUERDDRKPRNJ-UHFFFAOYSA-N	293.322	4.185	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(C)cc1C)c1ccccc1C	223961921	PICZCCWUPYXKPD-SFHVURJKSA-N	281.399	4.493	0	40	CIAB	
Cc1cc(C)cc(Nc2ccc(N)cc2C(=O)OC(C)C)c1	225465750	VMTCSJYPEPAMHU-UHFFFAOYSA-N	298.386	4.194	0	40	CIAB	
COC(=O)c1ccc(CC2CCCCC2)n1CC(C)C	226023809	HZYPOCOWKUXQBK-UHFFFAOYSA-N	277.408	4.054	0	40	CIAB	
O=C(c1ccc2ccccc2c1)C(F)(F)C(F)(F)F	228758768	SLGHAGLEPQQDDE-UHFFFAOYSA-N	274.188	4.220	0	40	CIAB	
Cc1cc(Br)cc(C)c1OC1CCCC1	308778220	BKMDBGZQMYTHCD-UHFFFAOYSA-N	269.182	4.387	0	40	CIAB	
CN(C(=O)c1ccc(Cl)cc1Cl)C1CCCCC1	75752	AFILMNPEXDNCGQ-UHFFFAOYSA-N	286.202	4.398	0	40	CIAB	
Cc1cc(C)cc(Nc2cc(=O)oc3ccccc23)c1	204413	YOVLMGZZJVTLNQ-UHFFFAOYSA-N	265.312	4.153	0	40	CIAB	
COc1cc(-c2cccs2)cc(=O)c2c(C)oc(C)c12	285892	QDMVZWDWJDRLQK-UHFFFAOYSA-N	286.352	4.147	0	40	CIAB	biogenic
O=C(CCC1CCCC1)Nc1ccc(Br)cc1	362190	GZDIBJLKKONPBB-UHFFFAOYSA-N	296.208	4.358	0	40	CIAB	
O=C(c1ccc(F)cc1)c1cccc2ccccc12	1689988	AEOBHZKBEXWRQH-UHFFFAOYSA-N	250.272	4.210	0	40	CIAB	
COc1ccccc1C(=O)CCc1ccc(SC)cc1	2516645	VOZALCOCBZOFIN-UHFFFAOYSA-N	286.396	4.233	0	40	CIAB	
O=C(CCc1cccc(F)c1)c1ccc(Cl)c(F)c1	2517343	FRNUOXOBMRNTHT-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
COc1cc(Cl)c(C)cc1NC(=O)c1sccc1C	2651957	QJFORKWTGSGBLK-UHFFFAOYSA-N	295.791	4.279	0	40	CIAB	
CCCOc1ccc(C(=O)c2cc(C)ccc2OC)cc1	5431745	HWVCJXDMAJEMMO-UHFFFAOYSA-N	284.355	4.023	0	40	CIAB	
C[C@H]1CCCC[C@H]1NC(=S)Nc1ccc(Cl)cc1	6795658	DNSKFXRZTNKOMW-GXFFZTMASA-N	282.840	4.205	0	40	CIAB	
CCCCN(C)Cc1c(C)nc2cc(C)cc(C)c2c1O	8717406	INIMHMBOUYXKSH-UHFFFAOYSA-N	286.419	4.098	0	40	CIAB	
Cc1cccc(CNC(=O)c2ccc(Cl)cc2Cl)c1	10447422	HLCXJMODEZJXIM-UHFFFAOYSA-N	294.181	4.232	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2ccc(C(C)C)cc2)cn1	13019243	LWIONEBQGDWXHH-AWEZNQCLSA-N	282.387	4.004	0	40	CIAB	
Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccccc2C)c1	13710182	ZIRVUVXQWZORMO-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
Cc1ccc2[nH]c(C)c(CCNCc3ccccc3)c2c1	36657765	MCABLVUEHWVJGE-UHFFFAOYSA-N	278.399	4.117	0	40	CIAB	
Cc1ccc(CCC(=O)c2cc(C)ccc2C)cc1	43212043	RZEHYKLXNPZVHW-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
CCCCCC[C@H](CNCCCC)NCCCC	43752077	CTQIFTUBWSRHFK-MRXNPFEDSA-N	256.478	4.105	0	40	CIAB	
CC(C)N(c1ccc([C@H]2CCCN2C(C)C)cn1)C(C)C	72212955	AMKHCYFEFFOASC-QGZVFWFLSA-N	289.467	4.250	0	40	CIAB	
CN(C)CC/C=C1\c2ccccc2C=Cc2ccc(O)cc21	90502307	UHLPYBQGKLHIFK-UFWORHAWSA-N	291.394	4.259	0	40	CIAB	in-vitro
COc1cccc2cc([C@@H](C)N[C@H](C)c3ccncc3)oc12	95349349	QYEVHOHWFZLBBW-CHWSQXEVSA-N	296.370	4.248	0	40	CIAB	
Cc1ccccc1-c1cccc(CNc2cnccn2)c1	97105607	YJZAMEVIUWRZFM-UHFFFAOYSA-N	275.355	4.064	0	40	CIAB	
Cc1cc(C)c([C@@H](C)NC(=O)CCc2ccccc2)cc1C	223402649	CIGMCFWYFFAWGW-QGZVFWFLSA-N	295.426	4.422	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1ccc(OC(C)=O)cc1	575362136	HFTLQWZFEXIRKR-ZDUSSCGKSA-N	262.349	4.011	0	40	CIAB	
CC(C)c1cc(N2CCCCC2)nc2c(O)cccc12	685938195	LOMQPWWJABVONS-UHFFFAOYSA-N	270.376	4.054	0	40	CIAB	
C[C@H](CCO)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	136160	FZKWFCZLVDZBHR-GFCCVEGCSA-N	278.436	4.473	0	40	CIAB	
Cc1ccc(NC(=O)c2ccccc2)cc1Br	342688	VQXMRDUWVHXAAI-UHFFFAOYSA-N	290.160	4.010	0	40	CIAB	
COc1ccccc1OC(=O)c1cccc2ccccc12	365428	LOGRCMAIQFZCSU-UHFFFAOYSA-N	278.307	4.068	0	40	CIAB	
Cc1ccc(-c2cc(-c3ccc(C)cc3)nc(N)n2)cc1	1042646	ZSKWGPMMWZEQCV-UHFFFAOYSA-N	275.355	4.010	0	40	CIAB	
COc1ccc2c(c1)[C@@H](c1cccc3ccccc13)OC2=O	1584885	NYRCYERDAUWZLC-GOSISDBHSA-N	290.318	4.108	0	40	CIAB	
Cc1cccc(OCCCC(=O)Nc2ccccc2)c1C	1786378	DMPGCLRLCCQQGE-UHFFFAOYSA-N	283.371	4.101	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1ccc(OCC)cc1	2181299	XQBOUMHWPBRVEZ-ZDUSSCGKSA-N	263.381	4.240	0	40	CIAB	
O=C(CCc1cccc(Br)c1)c1ccccc1	2516692	BAYQGOLZHMIKGU-UHFFFAOYSA-N	289.172	4.265	0	40	CIAB	
CCC(=O)c1ccccc1NC(=O)c1ccccc1Cl	3181485	GLTUATYQNJZMRQ-UHFFFAOYSA-N	287.746	4.185	0	40	CIAB	
CC1=CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3[C@H]2C1	6493268	KQDDHWGHKMLCGS-AXHNFQJDSA-N	278.399	4.053	0	40	CIAB	
CC[C@@H](NC(=O)/C=C/c1ccccc1)c1ccc(C)cc1	7792446	HCAWOALDAUFSBI-GPZRYRNASA-N	279.383	4.276	0	40	CIAB	
C[C@H](NC(=O)Cc1ccc2ccccc2c1)c1ccccc1	8181780	ZWLPPPMPWSGDIS-HNNXBMFYSA-N	289.378	4.260	0	40	CIAB	
Fc1cc(F)c2nc(NCc3ccccc3)sc2c1	11919974	QCHPDFCUVUDKNI-UHFFFAOYSA-N	276.311	4.187	0	40	CIAB	
Cc1cc(C)c2nc3c(cc2c1)CN(C1CCCC1)C(=O)O3	12146042	JCEMJONPSBCTJD-UHFFFAOYSA-N	296.370	4.109	0	40	CIAB	
Cc1cc(C)c(NC(=O)Cc2ccc(F)cc2)c(Cl)c1	14669491	QYQPNUCRBTUBHS-UHFFFAOYSA-N	291.753	4.277	0	40	CIAB	
CC[C@H](N)c1nc2ccccc2n1Cc1ccc(Cl)cc1	19735019	YZXUIVPRPAFCFV-AWEZNQCLSA-N	299.805	4.148	0	40	CIAB	
O=C(Cc1ccccc1)c1cc(Cl)ccc1Cl	37378187	KKKQGHWKBQAUJF-UHFFFAOYSA-N	265.139	4.419	0	40	CIAB	
Cc1cc(Br)ccc1C(=O)C1CCCC1	49858728	NUHMLRVUNNXQPN-UHFFFAOYSA-N	267.166	4.130	0	40	CIAB	
O=C(c1ccccc1OC(F)(F)F)C1CCCCC1	55199538	XTJGLOSOUFFLCP-UHFFFAOYSA-N	272.266	4.348	0	40	CIAB	
CCCCc1ccc(N(CCC)CCCC(=O)O)cc1	59043237	HLYYJZSRLPLQNZ-UHFFFAOYSA-N	277.408	4.110	0	40	CIAB	
CCc1ccc2nc(-c3ccccc3N)sc2c1	62720004	LXVUKUSDMXDMGS-UHFFFAOYSA-N	254.358	4.108	0	40	CIAB	
O[C@H](c1ccsc1)c1ccc(F)c2ccccc12	70373515	PDGDRBTWBKITCR-OAHLLOKOSA-N	258.317	4.122	0	40	CIAB	
Nc1cc(Br)ccc1-c1ccc(Cl)cc1	72206773	PEUJCUCVCQFXMO-UHFFFAOYSA-N	282.568	4.352	0	40	CIAB	
COc1ccccc1[C@H]1CCCCN1Cc1ccccc1	72221486	BOGDFPZEQFFVQG-GOSISDBHSA-N	281.399	4.422	0	40	CIAB	
c1ccc([C@H]2CSCCN2c2nc3ccccc3o2)cc1	75103415	CPVJKQXULHDSAR-OAHLLOKOSA-N	296.395	4.122	0	40	CIAB	
O=C(O)CC1(CC(=O)c2cc(F)cc(Cl)c2)CCCC1	95634022	UQWIZSXFPBHILS-UHFFFAOYSA-N	298.741	4.087	0	40	CIAB	
Cc1ccccc1C(=O)c1ccc(OC(C)(C)C)cc1	95916112	DTMJXLXCZVFKDT-UHFFFAOYSA-N	268.356	4.403	0	40	CIAB	
CCCC(=O)c1cc(OC(F)(F)F)ccc1Cl	108000605	UQSHAMOBSZZGHK-UHFFFAOYSA-N	266.646	4.221	0	40	CIAB	
Cc1cc2c(cc1C=O)[C@H](C)CC(C)(C)N2C(C)C	223181282	UAYNRUYNHHRQPK-CYBMUJFWSA-N	259.393	4.308	0	40	CIAB	
CCCCn1c(C)c(CNCC)c2cc(OCC)ccc21	223762608	NNTMYIUKPNAHGN-UHFFFAOYSA-N	288.435	4.258	0	40	CIAB	
FC(F)(F)c1[nH]c(-c2ccccc2)c2ncnc(Cl)c12	257197921	NIAYCUKZWWUKSW-UHFFFAOYSA-N	297.667	4.297	0	40	CIAB	
CC(C)(CCl)C(=O)c1cc(F)c(Cl)c(F)c1	382677003	WKJOCMXCGAXQOK-UHFFFAOYSA-N	267.102	4.066	0	40	CIAB	
COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1N	116822	UFMSMLSNDDSQKN-UHFFFAOYSA-N	289.400	4.081	0	40	CIAB	
CCc1ccccc1NC(=O)Cc1ccc(Cl)cc1	513679	NBFATUILZTZCMY-UHFFFAOYSA-N	273.763	4.084	0	40	CIAB	
Cc1cc(C)cc(-n2c(C)c3c(C)nnc(C)c3c2C)c1	544799	QNKHYZAVFSJBJU-UHFFFAOYSA-N	279.387	4.271	0	40	CIAB	
CCOP(=O)(O/C=C(\Cl)c1ccccc1)OCC	1592114	ZDGUWAHJBCBAEQ-BENRWUELSA-N	290.683	4.422	0	40	CIAB	
O=C(O)[C@@H](Nc1cccc2ccccc12)c1ccccc1	1735571	IJUAYHCHHBCTFF-KRWDZBQOSA-N	277.323	4.078	0	40	CIAB	
O=C(O)c1cc2c(c3c1CCCC3)CC[C@H]1CCC[C@H]21	1757288	YJUYSINWQDTACO-NEPJUHHUSA-N	270.372	4.094	0	40	CIAB	
Cc1ccccc1CCC(=O)c1ccc(Cl)cc1	2516376	LWRBQOSKZABFED-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
O=C(Nc1ccccc1)c1cc2cc(Cl)ccc2[nH]1	4814136	VOAYSGNUHXRUPM-UHFFFAOYSA-N	270.719	4.074	0	40	CIAB	
Cc1cccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2C)c1	5474612	VGZXEZVQVOBGEQ-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
C[C@@H]1CCCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)C1	6249988	IVFFTALWUBAGKS-OKPNEXGHSA-N	298.213	4.265	0	40	CIAB	
CCOC(=O)c1ccoc1CSc1ccc(Cl)cc1	6935740	YIEGQLGFGHRYOF-UHFFFAOYSA-N	296.775	4.402	0	40	CIAB	
c1ccc(CSc2ccc(-c3ccccc3)nn2)cc1	10451923	WJYHTTVFHQJHQV-UHFFFAOYSA-N	278.380	4.436	0	40	CIAB	
c1ccc(-c2nnc(-c3ccco3)c(-c3ccco3)n2)cc1	12188476	LXSNNQHCXXROBS-UHFFFAOYSA-N	289.294	4.059	0	40	CIAB	
Nc1ccc(OCCC2CCCCC2)c(Cl)c1	14629988	PWAKFHYHPKBFEO-UHFFFAOYSA-N	253.773	4.271	0	40	CIAB	
Clc1ccc(/N=c2\ccn3ccccc3c2)cc1Cl	17121692	MTFYFZDTISVQRR-LDADJPATSA-N	289.165	4.479	0	40	CIAB	
CC[C@H](Oc1ccccc1C)C(=O)N[C@H](C)c1ccccc1	20111626	HIUKUEADLLFZTA-WBVHZDCISA-N	297.398	4.030	0	40	CIAB	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N(C)C1CCCC1	30869563	GGBAODSTKRATHN-CQSZACIVSA-N	297.398	4.008	0	40	CIAB	
Nc1nc2c(s1)[C@@H](c1cccc3ccccc13)CC(O)=N2	32092742	GTHZXENSQOQRLI-GFCCVEGCSA-N	295.367	4.002	0	40	CIAB	
Cc1ccc(OCc2nc3cc(C)cc(C)c3[nH]2)cc1	33327183	QXYAAMYNXHKPDD-UHFFFAOYSA-N	266.344	4.067	0	40	CIAB	
Brc1csc(-c2nc3ccccc3[nH]2)c1	38980264	BOCNHUZNKFEEHB-UHFFFAOYSA-N	279.162	4.054	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc(C)c(Cl)c2)c(N)c1	70462831	GAEKNHVQTQKJOZ-UHFFFAOYSA-N	288.778	4.100	0	40	CIAB	
Clc1ccc(-c2cc(Cl)nc(C3CC3)n2)cc1	78401389	ORFXPYGRPMXGJA-UHFFFAOYSA-N	265.143	4.328	0	40	CIAB	
Cc1cccc(Cl)c1OC(Cl)(Cl)Cl	95215661	LVOPXLLXGXSRHK-UHFFFAOYSA-N	259.947	4.355	0	40	CIAB	
CCCCCOc1ccc(Br)cc1F	95915334	FCYFSULPHRADAI-UHFFFAOYSA-N	261.134	4.157	0	40	CIAB	
C[C@@H]1C[C@@H](C)CN(c2ccc(Br)c(F)c2)C1	95915914	YJUHEPPSAHSNAC-NXEZZACHSA-N	286.188	4.071	0	40	CIAB	
O=C(O)[C@@H](Cc1ccccc1Cl)Sc1ccccc1	225057255	IBAXLVVKISQHAC-CQSZACIVSA-N	292.787	4.128	0	40	CIAB	
CCC[C@H](C(=O)c1ccc2c(c1)CCCC2)N1CCCC1	299817209	MMIKQWIZKBYLKZ-GOSISDBHSA-N	285.431	4.013	0	40	CIAB	in-vitro
Clc1nccc(-c2ccccc2)c1Br	306172864	BKBTYMDLKPZWMT-UHFFFAOYSA-N	268.541	4.165	0	40	CIAB	
Cc1nc(Nc2ccccc2F)c2c3c(sc2n1)CCC3	137153	JQLGFCDZMLHCLA-UHFFFAOYSA-N	299.374	4.371	0	40	CIAB	
CC(C)(C)c1csc(=S)n1CCc1ccccn1	142687	ZBRRWVDVWPZLMR-UHFFFAOYSA-N	278.446	4.214	0	40	CIAB	
CC(C)(C)c1cc[n+](Cc2cc(Cl)nc(Cl)c2)cc1	163060	GSNBUAQRFBRKLW-UHFFFAOYSA-N	296.221	4.022	0	40	CIAB	
Cc1cccc(Cc2cccc(Br)c2)c1O	1712764	FJNUOKJKIQAVNS-UHFFFAOYSA-N	277.161	4.054	0	40	CIAB	
c1ccc2c3c([nH]c2c1)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC3	1716431	JUPDIHMJFPDGMY-IYOUNJFTSA-N	280.415	4.277	0	40	CIAB	biogenic
Cc1ccc(CO[C@@H]2CCOc3ccccc32)c(C)c1	4107029	ANTLVEWLDKBLSO-GOSISDBHSA-N	268.356	4.344	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)cc1Cl)NC1CCCCC1	5670608	GJEYEMPVNSAIQU-VQHVLOKHSA-N	298.213	4.456	0	40	CIAB	
Cc1ccc(NC(=S)NC2CCCCC2)cc1Cl	6488206	ZBSVICGCCJQFSE-UHFFFAOYSA-N	282.840	4.268	0	40	CIAB	
COc1ccc(Nc2ccc(NC(=O)[C@@H]3C[C@H]3C)cc2)cc1	8707290	TUPUJDIBSSYVPP-SJKOYZFVSA-N	296.370	4.033	0	40	CIAB	
COc1ccc(Nc2ccc(NC(=O)[C@@H]3C[C@@H]3C)cc2)cc1	8707292	TUPUJDIBSSYVPP-YVEFUNNKSA-N	296.370	4.033	0	40	CIAB	
Cc1ccc(-c2n[nH]cc2CN[C@@H](C)c2ccccc2)cc1	8710147	RGJKXICTFNZMFK-HNNXBMFYSA-N	291.398	4.236	0	40	CIAB	
Cc1ccccc1NC(=S)Nc1ccc(F)cc1C	13937290	WPEHJURWTAAJHI-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1C(=O)/C=C/c1ccccc1Cl	14010461	CNAOGGVOHOIWOD-CJDUFDDJSA-N	277.795	4.143	0	40	CIAB	
O=C(Nc1cccc(/C=C/c2ccccn2)c1)c1ccco1	14385911	DSXWUCXLAMPFHO-MDZDMXLPSA-N	290.322	4.097	0	40	CIAB	
CCc1ccccc1NC(=O)N1CCCc2ccccc21	15934555	JUDAWJUTOSWUMX-UHFFFAOYSA-N	280.371	4.234	0	40	CIAB	
CC[C@H](C)c1nc(Cl)nn1-c1ccc(Cl)cc1	22125707	YNPQISATXDBQIE-QMMMGPOBSA-N	270.163	4.088	0	40	CIAB	
Cc1[nH]c2ccccc2c1CC(=O)N(C)CC1CCCCC1	24798437	WZOCDHSDADOBHX-UHFFFAOYSA-N	298.430	4.058	0	40	CIAB	
C[C@H](c1ccc(F)cc1)N(C)c1ncnc2ccsc12	28625037	YKAIDACFBPCJSN-SNVBAGLBSA-N	287.363	4.028	0	40	CIAB	
CCc1noc(CSc2ccc(C(C)C)cc2)n1	40051872	XFNJZBCCPXLIGC-UHFFFAOYSA-N	262.378	4.048	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)CSc1ccc(C)cc1	40946998	XXGHRFHLQTYZSN-OAHLLOKOSA-N	293.476	4.420	0	40	CIAB	
O=C(Nc1cccnc1)N[C@H](c1ccccc1)C1CCCC1	48273562	AXWQLPSUJUDAQF-QGZVFWFLSA-N	295.386	4.135	0	40	CIAB	
Clc1ccccc1NCc1noc(-c2ccsc2)n1	84501384	HHPZYVUFCLFZSA-UHFFFAOYSA-N	291.763	4.064	0	40	CIAB	
Cc1cc([C@@H](N[C@H](C)c2cnn(C)c2)C(C)C)c(C)s1	95967912	KCDAPOGIQLMMPT-WBMJQRKESA-N	291.464	4.146	0	40	CIAB	
CCCC[C@@H]1C(=O)Nc2ccccc2C1=C(F)F	96171793	APONGZWFNHIIRO-JTQLQIEISA-N	251.276	4.053	0	40	CIAB	
Fc1ccc([C@H]2COc3cc(Cl)ccc3N2)cc1	96531216	RTOIOEONNUSWJS-CYBMUJFWSA-N	263.699	4.025	0	40	CIAB	
COc1ccc([C@@H]2C[C@]23C(=O)[C@@]2(C)CC[C@H]3C2(C)C)cc1	105972795	JOGRGCSLSJDCMN-SAKMYQHLSA-N	284.399	4.194	0	40	CIAB	
Cc1ccccc1-c1ccccc1I	141865371	FYPRVWCGPBZSSR-UHFFFAOYSA-N	294.135	4.267	0	40	CIAB	
C[C@@H](Cc1csc2ccccc12)NC(=O)[C@@H]1CC=CCC1	575606762	RUXFGZNZXTZVPC-UONOGXRCSA-N	299.439	4.305	0	40	CIAB	
Fc1ccc(Cl)cc1-c1cncc(Br)c1	585672932	RIFKIPREPIFVNB-UHFFFAOYSA-N	286.531	4.304	0	40	CIAB	
O=C(Nc1ccccc1F)Nc1cccc2ccc(O)cc12	398470	WVEKRWDPNITKNU-UHFFFAOYSA-N	296.301	4.329	0	40	CIAB	
Cc1cc(N)ccc1NC(=O)c1ccc(C(C)(C)C)cc1	569973	JBELEIYAYPGJIN-UHFFFAOYSA-N	282.387	4.127	0	40	CIAB	
CCCC(C)(c1cccc(O)c1)c1cccc(O)c1	1707477	LDNMCJVHHDTIOJ-UHFFFAOYSA-N	256.345	4.204	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)CCCCCC(=O)O)cc1	2579957	WADGTQNUTOISTD-UHFFFAOYSA-N	276.376	4.202	0	40	CIAB	
CCOc1ccccc1OC(=O)c1ccc(F)cc1Cl	3249059	IPGHZKPRSOMAMY-UHFFFAOYSA-N	294.709	4.097	0	40	CIAB	
Cc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1	3608106	PREYEDVGGIDJPF-UHFFFAOYSA-N	278.355	4.048	0	40	CIAB	
C[C@@H]1Sc2sc(=S)sc2SC(C)(C)C1=O	4076304	NTVUHVCAQLEBKM-BYPYZUCNSA-N	294.513	4.473	0	40	CIAB	
CCCCc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)cc1	4113254	PKCXZIIGNLTGJK-UXLLHSPISA-N	271.404	4.404	0	40	CIAB	
CN(C)c1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1	4142739	SRWVLKDSBGAEHG-UHFFFAOYSA-N	287.366	4.449	0	40	CIAB	
CC(C)c1ccc(CNCc2ccc(F)cc2)cc1	7009362	MBKVXAMFFYZQPH-UHFFFAOYSA-N	257.352	4.239	0	40	CIAB	
CCCCc1ccc2nc(C)c(CN3CCCC3)c(O)c2c1	8717215	VONNIXAJCQZLCH-UHFFFAOYSA-N	298.430	4.187	0	40	CIAB	
CCCCCNC(=O)c1ccccc1OCc1ccccc1	13687253	XEGXVOWNTGRORB-UHFFFAOYSA-N	297.398	4.186	0	40	CIAB	
Cc1cccc(CSCC(=O)N[C@@H](C)c2ccccc2)c1	22913748	RFASEVAOTHFQPL-HNNXBMFYSA-N	299.439	4.106	0	40	CIAB	
C[C@@H](c1ccc(F)cc1)N(C)c1ncnc2ccsc12	28625039	YKAIDACFBPCJSN-JTQLQIEISA-N	287.363	4.028	0	40	CIAB	
Cc1cc(C(=O)NCC2(c3ccccc3)CCC2)sc1C	32882330	NWUBJAFOPZLWTF-UHFFFAOYSA-N	299.439	4.217	0	40	CIAB	
Nc1ccc(N2CCCc3ccccc32)c(C(F)(F)F)c1	37754367	RWWFERHRFFYMLS-UHFFFAOYSA-N	292.304	4.372	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)Nc2ccc(F)cc2Cl)o1	40097503	ZTVSQEHCHCEABB-VIFPVBQESA-N	296.729	4.263	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccc(Cl)cc2Cl)cc1	40244282	BVSIWNHEBVFGOC-CQSZACIVSA-N	267.155	4.384	0	40	CIAB	
CC[C@@H](C)NC(=O)c1ccccc1SCc1ccco1	48326328	KXURHLFXVAODQA-GFCCVEGCSA-N	289.400	4.100	0	40	CIAB	
O=C1C[C@@H]2CC[C@H]3CC[C@@H]([C@@H]32)[C@]12C[C@@H]1CC[C@H]3CC[C@H]2[C@H]31	71785706	BJNLNOIXYUIHCI-ZDHCMBIKSA-N	284.443	4.454	0	40	CIAB	
Cc1cc([C@@H]2CCCN2C(=O)OC(C)(C)C)c[nH]c1=S	72218257	DBVBFTOTSIKYSA-LBPRGKRZSA-N	294.420	4.125	0	40	CIAB	
Cc1cc(C)cc(C(=O)c2ccnc3ccccc23)c1	83308359	FHDKTCWFHNGVHY-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
Fc1ccc(Br)c(OCc2ccccc2F)c1	89064193	LKGROMWHTOBXOX-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
Cc1ccc([C@H](C)NC[C@@H]2CCO[C@@H]2c2ccccc2)o1	95423205	RXLNNAORZVYGRN-QILLFSRXSA-N	285.387	4.016	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1Cl)C1[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]12	100079818	KTOXLRYYISIHNX-QEJJIEOJSA-N	296.197	4.224	0	40	CIAB	
Cc1ccc([C@H](C)NC(=S)Nc2ncccc2C)c(C)c1	225478928	AYINJJZLKXRPKX-AWEZNQCLSA-N	299.443	4.054	0	40	CIAB	
CC[C@@H](NC(=S)Nc1cc(C)ccn1)c1ccc(C)cc1	225486356	IGFBESLVKLRNLS-OAHLLOKOSA-N	299.443	4.136	0	40	CIAB	
CC(C)Cc1ccc(C(=O)O)n1Cc1ccc(Cl)cc1	226023447	CIYIAOHEEDYYTF-UHFFFAOYSA-N	291.778	4.087	0	40	CIAB	
O=C(NC[C@@H]1C[C@H]2CC[C@H]1C2)Nc1cccc2ccccc12	254490215	QWJTUFVWFHAPLC-BPUTZDHNSA-N	294.398	4.398	0	40	CIAB	
CC(C)N1C(=O)S/C(=C\c2cccc3ccccc23)C1=O	409055962	LVCVDNHKQBKDRU-GDNBJRDFSA-N	297.379	4.285	0	40	CIAB	
COC(=O)c1ccc2nc(C)cc(Nc3ccccc3)c2c1	144059	DQCBSJZNEBFINZ-UHFFFAOYSA-N	292.338	4.073	0	40	CIAB	
CCc1ccccc1NC(=O)c1cc(C)cc(C)c1	505929	WHZJKPWWHVPLIU-UHFFFAOYSA-N	253.345	4.118	0	40	CIAB	
O=C(O)c1ncc(-c2ccccc2)cc1-c1ccccc1	1595559	IDZSNZOQPGZZTG-UHFFFAOYSA-N	275.307	4.114	0	40	CIAB	
O=C(CCc1ccc(F)cc1)c1ccccc1Cl	2517397	HTWDPAVJICAZJP-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
CCOC(=O)c1ccc(/C=C\c2ccccc2)cc1	4684252	RBQGAPDZGPQIDL-HJWRWDBZSA-N	252.313	4.034	0	40	CIAB	
CC(=O)[N+]1=N[C@H](/C=C/c2ccccc2)C[C@@H]1c1ccccc1	5003157	BOEVEZBGYSNUNV-WTWCKAPFSA-N	291.374	4.225	0	40	CIAB	
CC(C)[C@H](NC(=O)c1ccccc1F)c1cccs1	7925122	GFUJNYDREHIPHD-AWEZNQCLSA-N	277.364	4.014	0	40	CIAB	
Oc1cccc(/C=C/c2nc3cc(Cl)ccc3o2)c1	8321207	SXMLHSJLMDNXRG-QPJJXVBHSA-N	271.703	4.357	0	40	CIAB	
Cc1cccc(CCCNC(=O)c2cccc(Cl)c2)c1	10110602	ZXQPFQUPDMXROD-UHFFFAOYSA-N	287.790	4.011	0	40	CIAB	
Nc1cc2ccccc2nc1-c1ccccc1Cl	13284898	ZLOBDVILTUGGOD-UHFFFAOYSA-N	254.720	4.137	0	40	CIAB	
Cc1ccc(O[C@@H](C)CNc2c(C)cccc2C)cc1	19738035	LEUJZAUYWMVKCW-INIZCTEOSA-N	269.388	4.491	0	40	CIAB	
O=C(CCc1cccs1)Nc1cccc2c1CCCC2	23109771	XVDZXUBFLSAIOG-UHFFFAOYSA-N	285.412	4.198	0	40	CIAB	
COc1ccc(NC(=O)C(C)(C)C)cc1OC1CCCC1	24508346	NAOPPMWDBQUQAM-UHFFFAOYSA-N	291.391	4.001	0	40	CIAB	
CCOP(=O)(OCC)[C@@H](N)c1ccc(C(C)(C)C)cc1	31938882	QDXIXULSRHVBCZ-CQSZACIVSA-N	299.351	4.208	0	40	CIAB	
CC[C@H](C)C(=O)Nc1nc(C)c(-c2ccccc2)s1	32817245	KFUVPUIZWFHVSK-JTQLQIEISA-N	274.389	4.103	0	40	CIAB	
Cc1[nH]c2ccc(Cl)cc2c1CCNCc1ccco1	36657782	VXLQIYWVEVPIHF-UHFFFAOYSA-N	288.778	4.055	0	40	CIAB	
Cc1cc(F)ccc1C(=O)c1ccccc1Br	55200088	JZEJKARZWBYGGP-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
CCOc1ccc(-c2cccc3cnccc23)cc1CNC	67955141	JXVYIQMGOJETRJ-UHFFFAOYSA-N	292.382	4.020	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1ccc(NCC(C)C)nc1	72213338	XQMUXCIGEIKUFY-QGZVFWFLSA-N	289.467	4.477	0	40	CIAB	
CCO[C@@H](c1ccc(Br)cc1)C(C)C	72220309	UTFDDCVDAKPODL-GFCCVEGCSA-N	257.171	4.183	0	40	CIAB	
Cc1nnc([C@@H](C)Nc2cccc(-c3ccsc3)c2)o1	79030460	YOXGLPKEQVRYEV-SNVBAGLBSA-N	285.372	4.280	0	40	CIAB	
CCCCN(CCCC)Cc1cccc(S)c1	95739999	ZCOAAPZKVSTZHL-UHFFFAOYSA-N	251.439	4.378	0	40	CIAB	
O=C(c1ccc(Oc2ccccc2)cc1)C(F)(F)Cl	95917339	QSXJIYWLRKCHJK-UHFFFAOYSA-N	282.673	4.493	0	40	CIAB	
CCOC(=O)N1CCCC[C@H](c2ccc(Cl)cc2)C1	206878355	RDLLTYKYFPMEAU-ZDUSSCGKSA-N	281.783	4.066	0	40	CIAB	
CCCn1c(C)c(CNCC)c2cc(OC(C)C)ccc21	223762971	JLSUOGPTPJMGGZ-UHFFFAOYSA-N	288.435	4.256	0	40	CIAB	
Cc1cccc(NC(=S)N[C@H](C)c2ccc(C)c(C)c2)n1	225708654	XDLPOHDLVQCYFC-CQSZACIVSA-N	299.443	4.054	0	40	CIAB	
CC(C)c1cc(C(=O)c2ccccc2Cl)c(N)s1	257197936	NXFZBYVLANXOGV-UHFFFAOYSA-N	279.792	4.338	0	40	CIAB	
CC(C)CN(CC(C)C)C(=O)c1cccc(Cl)c1	484428	INFMSEZPXWNOSR-UHFFFAOYSA-N	267.800	4.094	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1ccc(F)cc1	3553913	DQSAERLKPSOOQK-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CC(C)(C)c1ccccc1NC(=O)Cc1ccccc1F	5443275	WBQMHNCTKSYKOK-UHFFFAOYSA-N	285.362	4.304	0	40	CIAB	
C[C@@]12C=CC[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2	6067824	QVHPTAJAHUONLV-DYKIIFRCSA-N	272.432	4.476	0	40	CIAB	biogenic,in-vitro
Cc1nc2ccccc2c(C)c1C(=O)OCc1ccccc1	7847527	NCEJVUFDKUHFAM-UHFFFAOYSA-N	291.350	4.209	0	40	CIAB	
CCOc1ccc2ccccc2c1CNC1CCCC1	8325069	PQDZRUSTEHKQJY-UHFFFAOYSA-N	269.388	4.271	0	40	CIAB	
Cc1ccccc1C(=O)Nc1ccccc1OC(F)(F)F	9447940	YRXZAKZVWGPYQM-UHFFFAOYSA-N	295.260	4.146	0	40	CIAB	
COc1ccc(/C=C/c2ccc3ccccc3n2)cc1OC	12624448	XAEBIRLRAIYZMN-JXMROGBWSA-N	291.350	4.422	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(C)c3ncccc23)cc1	12756141	JJDBUOXPUQOHAG-UHFFFAOYSA-N	290.366	4.033	0	40	CIAB	
CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCCCC1	20456405	AQFWGDRPKWQKPP-CQSZACIVSA-N	297.851	4.223	0	40	CIAB	
CSCc1ccc(C(=O)N[C@H](C)c2cccs2)cc1	26212681	SMLBLKJTPWYQDV-LLVKDONJSA-N	291.441	4.102	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)/C=C/c2ccc(F)cc2)c(C)c1	30751105	CEADFIGGVDCAKK-USYSOWRXSA-N	297.373	4.333	0	40	CIAB	
O=C(c1ccccc1Cl)N(Cc1ccsc1)C1CC1	44446524	MFNPWPZKOAVBOV-UHFFFAOYSA-N	291.803	4.206	0	40	CIAB	
CCc1cc(N)cc(C)c1NC(=O)c1ccccc1Cl	45888772	ADPQNCUZABPGID-UHFFFAOYSA-N	288.778	4.045	0	40	CIAB	
CC(C)CCOc1cccc(NC(=O)c2ccsc2)c1	49140762	VSPXZRJQEDCFGY-UHFFFAOYSA-N	289.400	4.425	0	40	CIAB	
CCCc1noc([C@H](C)N[C@H](C)c2ccccc2Cl)n1	69420513	BNQNFIUGSBVBSM-MNOVXSKESA-N	293.798	4.087	0	40	CIAB	
CC(C)N1CCC[C@H]1c1ccc(OCc2ccccc2)nc1	72212019	XRRYPGFEBXTSIK-SFHVURJKSA-N	296.414	4.206	0	40	CIAB	
COc1ccc(NCc2cc(Cl)cs2)cc1	86332171	GJPHNPYEAQZCKJ-UHFFFAOYSA-N	253.754	4.022	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)c1cccc(F)c1Cl	95916306	AUXSFXKBGOLNOG-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
CNCC12C[C@@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2	100846005	XZFSZFKQJQUVFX-XYCLOBBJSA-N	269.432	4.052	0	40	CIAB	
CC[C@@H](NC(=O)CCc1ccc(F)cc1)c1ccccc1	223943404	JHVKNDXIUVVTOR-QGZVFWFLSA-N	285.362	4.026	0	40	CIAB	
COc1cc(C(=O)C(F)(F)Cl)c(Cl)cc1Cl	381564731	RVNUDXBMAQARMM-UHFFFAOYSA-N	289.492	4.016	0	40	CIAB	
CC(C)CC(=O)c1ccc(OC(F)(F)C(F)F)cc1	575243043	VFGFWICGNOCKOX-UHFFFAOYSA-N	278.245	4.152	0	40	CIAB	
O=C(O)c1cccc(Nc2ccc(-c3ccccn3)cc2)c1	1175331847	OZWCTWVEFGBLBP-UHFFFAOYSA-N	290.322	4.190	0	40	CIAB	
COc1ccc(Nc2cc(C)nc3c(OC)cccc23)cc1	71319	BFKDMYYPFXVRLG-UHFFFAOYSA-N	294.354	4.304	0	40	CIAB	
Cc1ccc2cccc(OC(=O)c3ccc(Cl)cc3)c2n1	326433	LLJNHRLWARQRIH-UHFFFAOYSA-N	297.741	4.416	0	40	CIAB	
FC(F)(F)c1cnc(Cc2cccs2)c(Cl)c1	1396659	VEFYONICJQHXEA-UHFFFAOYSA-N	277.698	4.406	0	40	CIAB	
COc1ccccc1C(=O)c1ccc2ccccc2c1	1689895	DPIATUPMTSNEKU-UHFFFAOYSA-N	262.308	4.079	0	40	CIAB	
Oc1ccc(CCCCCCc2ccc(O)cc2)cc1	1842893	AYADRHKBOQJWQG-UHFFFAOYSA-N	270.372	4.443	0	40	CIAB	
CCCCCCOC(=O)Nc1ccc(OCC)cc1	2022561	UYDYOSPMDBYTHP-UHFFFAOYSA-N	265.353	4.214	0	40	CIAB	
Clc1ccc([C@H]2NN=C(c3ccccc3)S2)cc1	2918405	FJPCKWLGUUDTOP-AWEZNQCLSA-N	274.776	4.037	0	40	CIAB	
Cc1ccn2cc(-c3cccc(C(F)(F)F)c3)nc2c1	4003128	USETXPZCNFUBCR-UHFFFAOYSA-N	276.261	4.329	0	40	CIAB	
CC(=O)Nc1ccccc1-c1cc(C)c2ccccc2n1	4709703	AYFUKTITIYQAMF-UHFFFAOYSA-N	276.339	4.169	0	40	CIAB	
CC[C@@H]1c2ccc3cc(OC)ccc3c2CC[C@@]1(C)C(=O)O	4726629	HZZSXUIUESWVSS-IEBWSBKVSA-N	298.382	4.379	0	40	CIAB	biogenic
CCc1ccc(C(=O)Nc2ccc(C)cc2Cl)cc1	5637296	FYNHJCMADVUXHJ-UHFFFAOYSA-N	273.763	4.463	0	40	CIAB	
CC[C@@H](NC(=O)NC1CCCCC1)c1ccc(Cl)cc1	13329008	KWEOVXIVWKCRSI-OAHLLOKOSA-N	294.826	4.423	0	40	CIAB	
Cc1ccc(F)c(NC(=S)Nc2ccccc2F)c1	13840251	WKXHVQGVIHMUND-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1C	15933691	MWOANMUXZFFEKX-UHFFFAOYSA-N	280.371	4.436	0	40	CIAB	
Clc1cccc(CNc2nc(-c3ccccc3)no2)c1	21629750	KVGNJCNTDFNMFF-UHFFFAOYSA-N	285.734	4.002	0	40	CIAB	
Fc1ccccc1CCNCc1ccc(-c2ccccc2)o1	22076466	SQSFLTVLCRKSJR-UHFFFAOYSA-N	295.357	4.418	0	40	CIAB	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N(C)C1CCCC1	30869565	GGBAODSTKRATHN-AWEZNQCLSA-N	297.398	4.008	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)c2ccc(C)cc2C)cc1	36623448	ZGZZFDNTQCIKDN-HNNXBMFYSA-N	281.399	4.357	0	40	CIAB	
CC[C@@H](NC(=O)CCc1ccc(F)cc1)c1ccc(C)cc1	37111767	FBZMGMJSRQRITQ-GOSISDBHSA-N	299.389	4.334	0	40	CIAB	
C[C@H](NC(=O)NC1CCCCCCC1)c1ccccc1	40024141	WZPYLZUWAQOQDF-AWEZNQCLSA-N	274.408	4.160	0	40	CIAB	
C=Cc1cnc(N2CCCc3ccccc32)c(C)c1	72222884	ZOGZVDWVPLHFEA-UHFFFAOYSA-N	250.345	4.117	0	40	CIAB	
C[C@@H](NC(=O)CCC1CCCCC1)[C@H]1C[C@@H]2CC[C@@H]1C2	102236406	DRLPHXDOFBMGMZ-MWQQHZPXSA-N	277.452	4.288	0	40	CIAB	
Cc1cccc(C(=O)C(Cl)(Cl)Cl)c1Cl	212721593	AIQUCSUOSIBDEH-UHFFFAOYSA-N	271.958	4.201	0	40	CIAB	
CCCn1c(C)c(C=O)c2cc(O[C@H](C)CC)ccc21	223754670	JDZXNCXBJXQWSU-GFCCVEGCSA-N	273.376	4.350	0	40	CIAB	
Cc1ccc(NC(=S)NC(C(C)C)C(C)C)cc1C	225325753	XXYZOIJUSKZKOO-UHFFFAOYSA-N	278.465	4.270	0	40	CIAB	
O=C(Nc1ccccc1)N1[C@H]2CC[C@H]1CC(=C1CCC1)C2	1775971175	OSSQENKZSOSPPU-IRXDYDNUSA-N	282.387	4.326	0	40	CIAB	
Clc1cccc(-n2nc3ccccc3c2Cl)c1	159382	YHOKDYKPAGPHNZ-UHFFFAOYSA-N	263.127	4.332	0	40	CIAB	
O=C1Nc2cc(Cl)ccc2Sc2ccccc21	347428	RUJQJLHSZWHWCY-UHFFFAOYSA-N	261.733	4.057	0	40	CIAB	
O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccccc1	1440952	IKHJFPCAZHWEGV-UHFFFAOYSA-N	283.224	4.097	0	40	CIAB	
N[C@H]1CC[C@@](c2ccccc2)(c2ccc(Cl)cc2)C1	3601879	PBXXNPPLSKOFEY-DLBZAZTESA-N	271.791	4.137	0	40	CIAB	
CCC[C@H](OC(C)=O)[C@H]1C[C@H](C(C)C)CC[C@@H]1C	4705613	AUOHSYUXOISSQC-UKMLZYKCSA-N	254.414	4.427	0	40	CIAB	
COc1ccc2c(c1)[C@@]1(c3ccccc3)c3ccccc3[C@@H]21	4792366	QLGDCRRXHDSRQI-LEWJYISDSA-N	284.358	4.489	0	40	CIAB	
CCCCOc1ccc(NC(=O)c2cccc(F)c2)cc1	5707782	OTSXAVISIDBIAP-UHFFFAOYSA-N	287.334	4.257	0	40	CIAB	
CC(C)CN[C@H](Cc1ccccc1)c1ccccc1	5759295	MDCAXCVWFHKLAO-GOSISDBHSA-N	253.389	4.216	0	40	CIAB	
O=C(CCSCc1ccccc1)Nc1cccc(F)c1	7685419	QMEPYZNJRFJLJT-UHFFFAOYSA-N	289.375	4.088	0	40	CIAB	
CSc1nnc(-c2ccccc2)n1C1CCCCC1	9030175	ZVWVWXUAJCKOOF-UHFFFAOYSA-N	273.405	4.172	0	40	CIAB	
CCn1c(C)cc(-c2csc(Nc3ccccn3)n2)c1C	12526619	CFZSNPIVKINLJY-UHFFFAOYSA-N	298.415	4.387	0	40	CIAB	
Cc1cc(C)cc(NC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1	12634267	GWHZBIVDQCOLDI-IIAWOOMASA-N	290.476	4.415	0	40	CIAB	
O=C(Nc1ccccc1Oc1ccccc1)c1ccccn1	13005688	XZMKCGYFUROMOY-UHFFFAOYSA-N	290.322	4.126	0	40	CIAB	
CC[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(F)cc3)=NN12	13807550	JITIOPOAFPTMJK-AEFFLSMTSA-N	296.345	4.105	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(F)cc2C)cc1	13937288	JSJDIUAYDSENBW-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
Cc1occc1C(=O)Nc1ccccc1C(C)(C)C	15497041	HBYJAXWCNOHKKN-UHFFFAOYSA-N	257.333	4.138	0	40	CIAB	
C[C@@H](NC(=O)c1cc2ccccc2cc1O)c1cccs1	17842088	NGZNBZAQRZEXIS-LLVKDONJSA-N	297.379	4.098	0	40	CIAB	
CC(C)Oc1ccc(CNc2ccc(F)cc2)cc1	19737682	RSSTZEBLYIRACJ-UHFFFAOYSA-N	259.324	4.225	0	40	CIAB	
Cc1nc2ccc(NC(=O)C(C)(C)c3ccccc3)cc2o1	24760516	IGYAOVXYHDSHHW-UHFFFAOYSA-N	294.354	4.053	0	40	CIAB	
Cc1[nH]c2ccccc2c1C(=O)c1ccccc1Cl	37361208	WFLPQVZWYKFUHR-UHFFFAOYSA-N	269.731	4.361	0	40	CIAB	
Clc1ccc(CNc2cccc3[nH]ncc23)c(Cl)c1	37783837	MGJAOEFBXKEYEC-UHFFFAOYSA-N	292.169	4.482	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)Cc2cccs2)cc1	38126042	JZMHADPQFOQLFQ-UHFFFAOYSA-N	258.386	4.471	0	40	CIAB	
Cc1ccc(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1F	40098025	SWAYFIWAURAFQO-KBPBESRZSA-N	290.382	4.178	0	40	CIAB	
CC(C)CCC[C@@H](C)NC(=O)c1ccc2ccn(C)c2c1	40312871	LFTBXPKMFMAICN-CQSZACIVSA-N	286.419	4.123	0	40	CIAB	biogenic
Cc1ccc2c(c1)O[C@@H](c1cccc(C)c1C)CC2=O	48057056	CBSWUQPBGSELNJ-GOSISDBHSA-N	266.340	4.318	0	40	CIAB	
Cc1cc(C)c2[nH]c(-c3ccc(N)cc3Cl)nc2c1	70462800	ZIQFVXIXHSEWGM-UHFFFAOYSA-N	271.751	4.082	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2)cc1	78457575	WPIQLAPHRZVZGQ-LBPRGKRZSA-N	287.790	4.393	0	40	CIAB	
O[C@H](c1ccc(Br)cc1F)C1CCCCC1	84739401	ZEMIKZISKUASGA-ZDUSSCGKSA-N	287.172	4.202	0	40	CIAB	
COc1cccc2cc([C@H](C)N[C@@H](C)c3ccncc3)oc12	95349346	QYEVHOHWFZLBBW-STQMWFEESA-N	296.370	4.248	0	40	CIAB	
Cc1coc(-c2cc(NCc3cccc(O)c3)ccc2C)n1	95429385	NYAKOOJDLYUYQT-UHFFFAOYSA-N	294.354	4.276	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2ccc(F)c(F)c2)cc1C	96621740	BOFGVKHJGHKOOV-UHFFFAOYSA-N	289.325	4.153	0	40	CIAB	
CC1(C)[C@@H]2CC[C@]1(C)c1[nH]nc(-c3ccccc3)c12	100858615	DDZXRIWFNGLHBP-SJKOYZFVSA-N	252.361	4.252	0	40	CIAB	
CC[C@H](C)NC(=O)[C@H](CC)Sc1ccc(Cl)cc1	216269083	IPSJOOMZKLNYSW-GWCFXTLKSA-N	285.840	4.125	0	40	CIAB	
CC[C@H](C)N1c2ccc(C=O)cc2C(C)=CC1(C)C	223182965	LFXFHEQDWHPADP-ZDUSSCGKSA-N	257.377	4.300	0	40	CIAB	
Cc1ccc2c(c1)[C@@H](C)CC(C)(C)N2[C@@H](C(=O)O)C(C)C	223209821	XAPGRDQWVUOTJH-XJKSGUPXSA-N	289.419	4.196	0	40	CIAB	
CC[C@H](C(=O)O)N(CC)c1ccccc1Oc1ccccc1	225006652	DOGKVIZJWQJUDL-OAHLLOKOSA-N	299.370	4.168	0	40	CIAB	
O=c1oc2ccccc2cc1-c1ccc(Cl)cc1	58073	BNYLKZRNTGQYAY-UHFFFAOYSA-N	256.688	4.113	0	40	CIAB	biogenic,in-vitro
CCN(CC)C(=S)S[C@@H](C)n1ccc2c1CCCC2	261214	FPMMTCMVFRHWGY-LBPRGKRZSA-N	296.505	4.245	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1ccccc1C(=O)OCC	2057713	XNLMAARCNGWINP-ZDUSSCGKSA-N	291.391	4.018	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1ccccc1OCC	2181300	KNPIAKMSKBPISK-CYBMUJFWSA-N	263.381	4.240	0	40	CIAB	
CSc1ccccc1NC(=O)Cc1c[nH]c2ccccc12	3336859	KOQDKCJWINTJTB-UHFFFAOYSA-N	296.395	4.071	0	40	CIAB	
O=C(Nc1cc(Cl)ccc1F)c1cc2ccccc2o1	3547768	MXVMGEPPBFUHFD-UHFFFAOYSA-N	289.693	4.478	0	40	CIAB	
COc1ccc(CCC(=O)Nc2c(C)cc(C)cc2C)cc1	3547884	CGXJEGNKLWAOEG-UHFFFAOYSA-N	297.398	4.192	0	40	CIAB	
CCc1cccc2sc(NC(=O)c3ccccc3)nc12	4348269	WAJJTMATMWUTDY-UHFFFAOYSA-N	282.368	4.111	0	40	CIAB	
Cc1cc(Nc2ccc(F)cc2N)nc2ccccc12	5337040	NISNWYPJFYDQIT-UHFFFAOYSA-N	267.307	4.008	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1F)c1cccc(Cl)c1	6331031	FHFUTDCCJCQTLC-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
CC[C@H](NC(=O)Nc1cccc(OC)c1)c1ccc(C)cc1	7073871	YOWQQULPEFFBHL-KRWDZBQOSA-N	298.386	4.276	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1sccc1C	7653488	UVWKFTIYKQOKTF-UHFFFAOYSA-N	259.374	4.180	0	40	CIAB	
CCCCNC(=O)c1sc2cccc(C)c2c1Cl	12931940	RDUKYLCDMLDJKY-UHFFFAOYSA-N	281.808	4.393	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)/C=C\c1ccc(OC)cc1	17285911	XRNLNPBGZVPMAB-WVUXNXBLSA-N	289.419	4.041	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2ccccc2Cl)cc1	22532299	PHLAYDOEAMVSLB-GFCCVEGCSA-N	273.763	4.139	0	40	CIAB	
O[C@@H](c1ccsc1)c1ccc(Cl)c(Cl)c1	40260310	FYCJOZIXOHTJQQ-LLVKDONJSA-N	259.157	4.137	0	40	CIAB	
Cc1cccc(NC(=O)Nc2cc(F)ccc2F)c1C	51354395	KBJFKULZSVCIAL-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
CCCCNc1ncccc1[C@H]1CCCCN1CC(C)C	72213621	GESOFUSYRGWWGH-QGZVFWFLSA-N	289.467	4.477	0	40	CIAB	
Cc1cc(=S)[nH]cc1[C@@H]1CCCN1C(=O)c1ccccc1	72218327	VREKIHDTNACSSK-HNNXBMFYSA-N	298.411	4.030	0	40	CIAB	
CC(C)CSc1ccccc1C(=O)C(F)(F)F	95731679	JJBIZUFHGQMMQM-UHFFFAOYSA-N	262.296	4.180	0	40	CIAB	
O=C(O)c1scc(-c2ccccc2F)c1-n1cccc1	96516650	NJXWFOPRHUJGKR-UHFFFAOYSA-N	287.315	4.043	0	40	CIAB	
Fc1ccc([C@H]2COc3ccc(Cl)cc3N2)cc1	96531165	KEKKYEXRPGWJBL-CYBMUJFWSA-N	263.699	4.025	0	40	CIAB	
CC(C)(C)c1nc(CNCCC2=CCCCC2)cs1	97491761	JOWXOURKKXIFPG-UHFFFAOYSA-N	278.465	4.421	0	40	CIAB	
CCCOc1ccc(CNc2ccccc2)cc1OCC	106994520	FKFDERQUTQBTFL-UHFFFAOYSA-N	285.387	4.486	0	40	CIAB	
COc1cccc(NC(=O)N[C@@H](C)c2ccc(C)c(C)c2)c1	225763789	LUKSTCCLBGLQMR-AWEZNQCLSA-N	298.386	4.195	0	40	CIAB	
Nc1cccc(-c2ncc(-c3ccc(Cl)cc3)o2)c1	226102930	GVADRXRQIHBWQA-UHFFFAOYSA-N	270.719	4.244	0	40	CIAB	
Cc1ccsc1CN1CCC[C@@H]1c1cccc2nccn12	257254109	KBQMPLXVMPPNHL-CQSZACIVSA-N	297.427	4.041	0	40	CIAB	
C[C@@H](O)c1cccc(Cl)c1N1CCC(C)(C)CC1	1772715113	CGVMUBYWLAQIIT-LLVKDONJSA-N	267.800	4.020	0	40	CIAB	
CC(C)(C)c1ccc(-c2nnc(-c3ccccc3N)o2)cc1	92298	ORSLEBNPFFMHND-UHFFFAOYSA-N	293.370	4.283	0	40	CIAB	
Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(C)c(C)c2)cc1	364819	SMDLRTXSHCYOST-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
Nc1onc(-c2cccc3cc[nH]c23)c1-c1ccccc1	1275839	OTKJDZZLGMHGLQ-UHFFFAOYSA-N	275.311	4.072	0	40	CIAB	
CC(C)(C)c1ccc([C@@H](O)Cc2nc3ccccc3o2)cc1	1494978	YWDAXHITZJHBQM-INIZCTEOSA-N	295.382	4.401	0	40	CIAB	
c1ccc(NSc2nc3ccccc3s2)cc1	1656258	UQZVTALCNXYOKW-UHFFFAOYSA-N	258.371	4.416	0	40	CIAB	
Brc1cccc(CCOCc2ccccc2)c1	1720556	BIKGEMMMCQHXPR-UHFFFAOYSA-N	291.188	4.208	0	40	CIAB	
Cc1ccc(Cc2ccccc2C(=O)O)c2ccccc12	1733831	RLDJKCMERDFQPG-UHFFFAOYSA-N	276.335	4.437	0	40	CIAB	
Cc1ccc(OCCCSc2nc3ccccc3[nH]2)cc1	1926972	FSXTXCXALCDNQW-UHFFFAOYSA-N	298.411	4.433	0	40	CIAB	
CC(=O)c1cccc(NC(=O)CCC2CCCCC2)c1	3561842	RBSRIVMNZROVCF-UHFFFAOYSA-N	273.376	4.188	0	40	CIAB	
Cc1ccc(Cn2c([C@@H]3CCCO3)nc3ccccc32)cc1	4386857	QYAZBWUIZCPLNM-SFHVURJKSA-N	292.382	4.245	0	40	CIAB	
CCN(CC)c1ccc(NC(=O)c2cccc(C)c2C)cc1	4896733	QFXLFYPXIHJMEG-UHFFFAOYSA-N	296.414	4.402	0	40	CIAB	
CN1C=C[C@H]2C(=C1)[C@H](c1ccccc1)c1ccccc12	6379297	RTYBSLQCSAMKSQ-VQIMIIECSA-N	259.352	4.259	0	40	CIAB	
Cc1csc(N(C(=O)[C@H]2CC=CCC2)c2ccccc2)n1	6880246	GEJYYFPFBVBREX-AWEZNQCLSA-N	298.411	4.473	0	40	CIAB	
CC(=O)c1sc(-c2cccc(Br)c2)nc1C	7846233	KWYRJEQPKWFQQX-UHFFFAOYSA-N	296.189	4.084	0	40	CIAB	
O=C([C@H](Sc1ccccc1)c1ccccc1)n1cccn1	13963982	DIEARBTYWKFSHG-MRXNPFEDSA-N	294.379	4.057	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1C	32478541	IUFKESWQTAKABG-UHFFFAOYSA-N	264.328	4.037	0	40	CIAB	
CC[C@H](C)c1ccccc1OCc1ccoc1C(=O)O	37333246	JTIUJDPMBPJAAP-NSHDSACASA-N	274.316	4.070	0	40	CIAB	
CSc1ccccc1NC(=O)CCc1ccccc1F	39513951	IYIJHKLBODDJEZ-UHFFFAOYSA-N	289.375	4.119	0	40	CIAB	
Clc1cccc2sc(NNCc3ccccc3)nc12	40542197	OPNFVKVMGZEZKB-UHFFFAOYSA-N	289.791	4.066	0	40	CIAB	
COc1cccc(C(=O)N(c2ccc(C)cc2C)C(C)C)c1	48312777	KKIKUODCYGKBSQ-UHFFFAOYSA-N	297.398	4.367	0	40	CIAB	
COc1ccccc1-c1cccc(Br)c1	59972653	CUIMTAPGPJXQEK-UHFFFAOYSA-N	263.134	4.125	0	40	CIAB	
Clc1ccccc1-c1cc(-c2cccs2)[nH]n1	79428371	HWLUBMJJMBCTNY-UHFFFAOYSA-N	260.749	4.459	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@@H](C)c2ccccc2)c1	96319174	PUOHWHFROVZTBT-AWEZNQCLSA-N	253.345	4.046	0	40	CIAB	
CC(C)Oc1ccccc1C(=O)CCc1ccccc1	130611542	QMGQWGLGLPBWLL-UHFFFAOYSA-N	268.356	4.289	0	40	CIAB	
CC[Si](CC)(CC)c1cnc(Cl)cc1Cl	196298828	FKDBHVXICCYAFL-UHFFFAOYSA-N	262.256	4.104	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1ccc(Cl)cc1F	225116204	OWRLIEOLPXOQHM-LLVKDONJSA-N	285.790	4.425	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2cc(C)c(C)cc2C)cc1	225646507	DKGZSRNHGCGRHD-MRXNPFEDSA-N	281.399	4.411	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1ccc(C(=O)OCC)cc1	575362071	ZBESHCCANFYDGR-ZDUSSCGKSA-N	276.376	4.262	0	40	CIAB	
CC(C)NC(=O)c1sc2cc(Cl)ccc2c1Cl	297940	XGXOMKGEHDVDNU-UHFFFAOYSA-N	288.199	4.346	0	40	CIAB	
COc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1	361399	KJPPLOIKMJLXFG-UHFFFAOYSA-N	296.153	4.254	0	40	CIAB	
CCCCCOC(=O)c1cccc2c1-c1ccccc1C2=O	1705624	YIOHUUYAICSRMA-UHFFFAOYSA-N	294.350	4.245	0	40	CIAB	
COc1cccc(CCC(=O)c2ccc(F)cc2Cl)c1	2516526	JVOIUBCVWOHDEB-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
COc1ccc(-c2cc3ncnc(Cl)c3s2)cc1	2541394	CDCQRLZNZDBDIV-UHFFFAOYSA-N	276.748	4.020	0	40	CIAB	
CC1(C)[C@@H]2CC[C@@]1(C)c1nn(-c3ccccc3)cc12	3845393	VVPMADGORGSUFT-PBHICJAKSA-N	252.361	4.047	0	40	CIAB	
CSc1cccc(NC(=O)c2cc(C)ccc2C)c1	5560262	KNYKFOGLEIXYNF-UHFFFAOYSA-N	271.385	4.278	0	40	CIAB	
Cc1ccc2c(CC(=O)Nc3ccc(F)cc3)coc2c1C	6809904	XYIPIVSHKQDOHA-UHFFFAOYSA-N	297.329	4.370	0	40	CIAB	
Cc1ccc(/C=C/C(=O)N[C@H](C)c2ccc(F)cc2)cc1	7304040	JPOIREYUWNSKGS-WEKMIXOTSA-N	283.346	4.025	0	40	CIAB	
Cc1ccccc1NC(=O)c1ccc(N2CCCCC2)cc1	7504674	WUZIESQCEABFRN-UHFFFAOYSA-N	294.398	4.238	0	40	CIAB	
O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@@H]1CC=CCC1	7735337	FCRGPDAPKGNWLL-CYBMUJFWSA-N	299.370	4.023	0	40	CIAB	
CCOc1ccc(NCc2ccc3[nH]ccc3c2)cc1	15424266	BRPPTWPMRGEFGF-UHFFFAOYSA-N	266.344	4.179	0	40	CIAB	
N[C@H](c1ccccc1)c1cccc(Cl)c1Cl	19803991	FFEGYZAUBQOAEH-CYBMUJFWSA-N	252.144	4.042	0	40	CIAB	
C[C@@H](c1cccs1)N(C)C(=O)c1cc2ccsc2[nH]1	32754604	IVTURYDSZSTSRY-VIFPVBQESA-N	290.413	4.124	0	40	CIAB	
Cc1ccccc1C(=O)N[C@H](C)c1ccc(Cl)s1	33191599	ZMXSLSLLHJUEEN-SNVBAGLBSA-N	279.792	4.201	0	40	CIAB	
CCOc1cccc(CNCc2ccc([C@H]3C[C@@H]3C)o2)c1	37505668	HGOCTQLFKYZQJE-GUYCJALGSA-N	285.387	4.092	0	40	CIAB	
Cc1ccc(-c2noc(CNc3ccc(F)cc3C)n2)cc1	39990548	JTSINHINEYFACV-UHFFFAOYSA-N	297.333	4.105	0	40	CIAB	
c1csc(-c2nc(CSC3=NCCS3)cs2)c1	40161883	SERWDFLZAGPHMW-UHFFFAOYSA-N	298.483	4.208	0	40	CIAB	
C[C@H](Sc1nc2ccccc2o1)c1cccnc1	40554074	ZCOKXICZYULSGF-JTQLQIEISA-N	256.330	4.076	0	40	CIAB	
Cc1ccc2oc(CCc3nc4cc(C)ccc4o3)nc2c1	79363414	UDKXETOFYQJYNN-UHFFFAOYSA-N	292.338	4.371	0	40	CIAB	
COc1cc(Br)ccc1-c1ccccc1	90413289	ZREIJSSRWLYNDK-UHFFFAOYSA-N	263.134	4.125	0	40	CIAB	
FC(F)(F)c1ccc2c(Br)nccc2c1	95761757	PWSKOPQZIJYYOI-UHFFFAOYSA-N	276.055	4.016	0	40	CIAB	
Cc1cccc(C(=O)c2ccc(OC(C)(C)C)cc2)c1	95916067	XRCCSAWUVLCJGM-UHFFFAOYSA-N	268.356	4.403	0	40	CIAB	
C[C@@H](NC(=O)c1cccc(Cl)c1)c1ccc2c(c1)CCC2	223147949	YCLKBDZGMXPFKD-GFCCVEGCSA-N	299.801	4.320	0	40	CIAB	
Cc1ccc(CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1	223461995	NRXZFLAIWCYEJD-KRWDZBQOSA-N	295.426	4.340	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)Cc1cc(C)ccc1C	224391740	KVTPRJVRMAVMGF-INIZCTEOSA-N	275.436	4.179	0	40	CIAB	
COc1ccc(CCCC(=O)Nc2cccc(C)c2)c(C)c1	408907298	AUQYYNBJFWXMRL-UHFFFAOYSA-N	297.398	4.273	0	40	CIAB	
COc1ccc(Cl)c(C(=O)CCc2ccccc2)c1	575360811	OOQJUQQNZLFDPU-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
Cc1cc(N2CCCC[C@@H]2C(C)C)nc2c(O)cccc12	685938476	UJVVXMKVIZPHDD-OAHLLOKOSA-N	284.403	4.264	0	40	CIAB	
COC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1	160801	NPBMLPOXMSWIBA-UHFFFAOYSA-N	287.098	4.165	0	40	CIAB	
CN(C)c1ccc([C@@H]2C[C@@H]2C(=O)c2ccc(Cl)cc2)cc1	1392547	VAZFDVSXCRJTTH-IRXDYDNUSA-N	299.801	4.392	0	40	CIAB	
CCCCCc1ccc(C(=O)CCC2OCCCO2)cc1	2581231	XNMUWNLUXFLKCA-UHFFFAOYSA-N	290.403	4.145	0	40	CIAB	
CC(C)Oc1cccc(C(=O)Nc2ccccc2Cl)c1	4543592	RZNQEQGVPFOHME-UHFFFAOYSA-N	289.762	4.380	0	40	CIAB	
CCCOc1ccc(CNc2ccc(F)cc2)cc1	6880922	CAGXCPUQIGOKCS-UHFFFAOYSA-N	259.324	4.227	0	40	CIAB	
COc1ccc(/C=C/c2ccnc3ccccc23)cc1OC	7491332	NFGZBGNIUGXLOT-VQHVLOKHSA-N	291.350	4.422	0	40	CIAB	
CC(C)c1ccccc1NC(=S)NCc1ccccc1	7528345	MQKJMNOGJQRLFC-UHFFFAOYSA-N	284.428	4.297	0	40	CIAB	
CCCc1nnc(SCc2cccc3ccccc23)o1	7605143	YWTCONVYSRPILO-UHFFFAOYSA-N	284.384	4.468	0	40	CIAB	
Clc1cccc(Nc2nnc(-c3ccccc3)o2)c1	7652389	JRVHYMLNACYVNE-UHFFFAOYSA-N	271.707	4.134	0	40	CIAB	
O=C(c1ccc2ccccc2n1)N1CCC[C@H]2CCCC[C@H]21	10448429	CZVUXNYRUABXEV-CRAIPNDOSA-N	294.398	4.030	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc3ncccc23)c(C)c1	12848484	FAIXDFMEQQACLO-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
O=C(CC1CCCC1)Nc1ccc(-c2nccs2)cc1	14180363	LWLDDTRSDCQJNN-UHFFFAOYSA-N	286.400	4.329	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)N1CCCCCCC1	16398963	OAQCFKOIPATKDZ-UHFFFAOYSA-N	266.772	4.138	0	40	CIAB	
CCCCN(CCCC)C(=O)/C=C\c1ccccc1	16892504	PHYRXZUUIWFWPC-SEYXRHQNSA-N	259.393	4.129	0	40	CIAB	
CSc1ccc([C@@H](C)NCCc2ccccc2F)cc1	20012234	PHNPXKLOMCKKTM-CYBMUJFWSA-N	289.419	4.441	0	40	CIAB	
O=C(O)c1ccc(Cl)cc1SCc1ccccc1	22051588	ZLLBKTJBNKYXRY-UHFFFAOYSA-N	278.760	4.331	0	40	CIAB	in-vitro
CNc1nc(SCc2cccc(F)c2)nc2ccccc12	24599122	NXUSLDKWEDCHIC-UHFFFAOYSA-N	299.374	4.103	0	40	CIAB	
Fc1ccc([C@@H]2CCCN2Cc2nc3ccccc3o2)cc1	25444378	JCAGKQRBTCFTAT-INIZCTEOSA-N	296.345	4.304	0	40	CIAB	
CCSc1ccccc1NC(=O)c1ccccc1F	30755753	CLIAPVJAMKEGRE-UHFFFAOYSA-N	275.348	4.190	0	40	CIAB	
Cc1cc2cc(NC(=O)/C=C/c3ccc(C)s3)ccc2[nH]1	36396012	LZMGAXLIKYVTBU-SOFGYWHQSA-N	296.395	4.498	0	40	CIAB	
O=C(NC1CCCCCC1)c1[nH]c2ccccc2c1Cl	40143414	BXYKLSTUWTVMGP-UHFFFAOYSA-N	290.794	4.274	0	40	CIAB	
CC(=O)c1cccc(NC(=O)c2cc3cccc(C)c3o2)c1	41306952	HDHSPMNLARTXFH-UHFFFAOYSA-N	293.322	4.196	0	40	CIAB	
CC(C)(C)c1ccc(O[C@H]2CCCNC2)c(C(C)(C)C)c1	42774689	OZXGUZGDVXUDIN-HNNXBMFYSA-N	289.463	4.412	0	40	CIAB	
CC(C)(C)c1cc(/C=C/C(=O)O)cc(C(C)(C)C)c1	44201185	NFWMBTZSQMQLFN-BQYQJAHWSA-N	260.377	4.379	0	40	CIAB	
Oc1ccc(CNc2ccc(F)c(Cl)c2)cc1Cl	48727953	DSCRAVJDYFDDEW-UHFFFAOYSA-N	286.133	4.450	0	40	CIAB	
COc1cccc(-c2nc3ccc(C)c(C)c3o2)c1	62536680	SWBDPOGXEUNLRR-UHFFFAOYSA-N	253.301	4.120	0	40	CIAB	
Cc1noc(C)c1CN(C)[C@@H](c1ccccc1)C(F)(F)F	69417398	IUDHAXQLFJGECU-AWEZNQCLSA-N	298.308	4.027	0	40	CIAB	
Cc1cccc(COc2ccc(Br)cc2F)c1	95915331	CBNYIGWIZXELDV-UHFFFAOYSA-N	295.151	4.476	0	40	CIAB	
Cc1cccc(C(=O)c2ccc(Cl)c(F)c2)c1C	95916265	GSYYQDLCURJCMQ-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
O=C(NC1CCCCC1)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2	100919575	YKCIKAMOWMSEJN-SCQRFTTHSA-N	295.854	4.013	0	40	CIAB	
Cc1ccnc(Nc2cccc(C(F)(F)F)c2)c1	199719940	KBFSAOPDZUOQAE-UHFFFAOYSA-N	252.239	4.152	0	40	CIAB	
CCNc1ccc(N2CCCC[C@H]2C)c(Cl)c1	226285025	WJQWXMCKSCPKFR-LLVKDONJSA-N	252.789	4.151	0	40	CIAB	
CC1=CC(C)(C)NC(=S)N1c1ccc(C)c(Cl)c1	260002	ZPACBZRFDQGPHC-UHFFFAOYSA-N	280.824	4.025	0	40	CIAB	
CC1(C)C(=O)c2cc3ccccc3nc2-c2ccccc21	1578735	QKMDFHQPAFYQRJ-UHFFFAOYSA-N	273.335	4.376	0	40	CIAB	
OC(Cc1ccccc1)(Cc1ccccc1)c1ccccc1	1641720	LPKALOWBSKZKPT-UHFFFAOYSA-N	288.390	4.360	0	40	CIAB	in-vitro
Cc1ccccc1CSc1cnc2ccccc2n1	3016386	BYBIFYNEMIRART-UHFFFAOYSA-N	266.369	4.231	0	40	CIAB	
O=C(Nc1ccc2oc3c(c2c1)CCCC3)C1CCCC1	4783410	VXEFTVUWKDDGSL-UHFFFAOYSA-N	283.371	4.440	0	40	CIAB	
O=C1C=C(C23CC4CC(CC(C4)C2)C3)Nc2ccccc2N1	5011994	MMYXHKSQHBQXHD-UHFFFAOYSA-N	294.398	4.151	0	40	CIAB	
O=C(Nc1ccccc1)c1cc2cc(Cl)ccc2o1	8007171	SEZQJWGHSVRWFG-UHFFFAOYSA-N	271.703	4.339	0	40	CIAB	
Cc1cc(C)cc(CSCC(=O)N(C)c2ccccc2)c1	10284976	ITBJYTOXJZSWTG-UHFFFAOYSA-N	299.439	4.200	0	40	CIAB	
Cc1ccc(OCc2ccc(F)cc2)c2c1[C@@H](C)CC2=O	11052818	LIVDPCADQHJTSE-LBPRGKRZSA-N	284.330	4.403	0	40	CIAB	
CCC[C@@H](C)NC(=S)Nc1ccc(C(C)C)cc1	13821447	CSQOBACWSYNSOZ-GFCCVEGCSA-N	264.438	4.285	0	40	CIAB	
CC[C@H](C)c1ccccc1OCC[C@@H]1CCCCN1	20593605	OTSZIGMPFSZFLQ-GJZGRUSLSA-N	261.409	4.111	0	40	CIAB	
O=C(Nc1ccccc1Cl)C1C2CC3CC(C2)CC1C3	24976885	LJWHXPGHCYPPLD-UHFFFAOYSA-N	289.806	4.351	0	40	CIAB	
O=C1Nc2ccc(Cl)cc2/C1=C/c1c(F)cccc1F	33408085	JHTOSUXJTXZDMP-YFHOEESVSA-N	291.684	4.111	0	40	CIAB	
Cc1nc2cc(NC(=O)C(C)(C)c3ccccc3)ccc2o1	39515139	HNDGVQQQIOPFPR-UHFFFAOYSA-N	294.354	4.053	0	40	CIAB	
Cc1n[nH]c(S[C@@H](C)c2ccc3ccccc3c2)n1	48705849	JGEYHMFGIDUOEU-JTQLQIEISA-N	269.373	4.120	0	40	CIAB	
c1cc(SC2CCCCC2)ncc1C1=NCCC1	72217222	WZMSYDKHNINVGU-UHFFFAOYSA-N	260.406	4.089	0	40	CIAB	
FC(F)(F)Oc1ccc2nc(Cl)cc(Cl)c2c1	82788873	NCAZOZJPUFLVKJ-UHFFFAOYSA-N	282.048	4.440	0	40	CIAB	
CC(C)c1ccc([C@H](C)Oc2ccc(C(N)=O)cc2)cc1	95941892	DWBHXGTUFMUKBI-ZDUSSCGKSA-N	283.371	4.049	0	40	CIAB	
C[C@@H]1[C@@H](NC(=O)Cc2ccc3ccccc3c2)CCC[C@H]1C	106857724	FIPKSOJZEKDJSU-VCBZYWHSSA-N	295.426	4.323	0	40	CIAB	
CC[Si](CC)(CC)c1c(F)cccc1Br	195991519	MYWGBOWRTIBXSV-UHFFFAOYSA-N	289.264	4.304	0	40	CIAB	
O=C(Nc1ccccc1O)c1cc2cc(Cl)ccc2o1	198483016	LISSFJAXSZFGNC-UHFFFAOYSA-N	287.702	4.044	0	40	CIAB	
FC(F)(F)c1cccc(-c2nnc(-c3cccs3)o2)c1	216669589	AXRPGLWEKZHMDF-UHFFFAOYSA-N	296.273	4.484	0	40	CIAB	
CCCCOc1c(Br)ccc2cccnc12	225390267	GCRZENKEWBCKPV-UHFFFAOYSA-N	280.165	4.176	0	40	CIAB	
CC[C@H](C)Oc1ccc(NC(=O)C2(C)CCCC2)cc1	225596270	XWFKYFCODTZSKN-ZDUSSCGKSA-N	275.392	4.383	0	40	CIAB	
Cc1cccc(NC(=O)c2conc2-c2ccccc2)c1C	225870857	UFUZOSNWNHELGG-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
CC[C@@H](Cl)C(=O)c1cccc(OCc2ccccc2)c1	382710557	YAUCVTJKLMLIBP-MRXNPFEDSA-N	288.774	4.466	0	40	CIAB	
CC[C@H](C)C(=O)c1cc(OC(F)(F)F)ccc1Cl	575361460	HJDFSUVAQZPUEE-ZETCQYMHSA-N	280.673	4.467	0	40	CIAB	
CC(C)c1[nH]c2cccc(Cl)c2c(=O)c1C(C)C	685938516	MMKQZZIFNKSILH-UHFFFAOYSA-N	263.768	4.428	0	40	CIAB	
Cc1nc(Cl)sc1C(=O)Nc1ccccc1Cl	385421	MMCSSJYRCPJCTH-UHFFFAOYSA-N	287.171	4.011	0	40	CIAB	
CC1(C)c2ccccc2C(=O)c2cc3ccccc3nc21	1694676	ZWFHSSNAHSWVBQ-UHFFFAOYSA-N	273.335	4.105	0	40	CIAB	
CCOC(=O)NC(=C(Cl)Cl)c1ccc(Cl)cc1	3097138	MKPUJEQPRLSXIT-UHFFFAOYSA-N	294.565	4.190	0	40	CIAB	
CSCc1ccc(C(=O)Nc2cccc(Cl)c2)cc1	3349518	CQVQOCHOXFDYIA-UHFFFAOYSA-N	291.803	4.455	0	40	CIAB	
S=C(SCc1cccc2ccccc12)N1CCCC1	5705024	LPVNLBJHKJXCLZ-UHFFFAOYSA-N	287.453	4.454	0	40	CIAB	
CC(=O)Nc1cccc(-c2cc(C)c3ccccc3n2)c1	7847510	TUPCQZDPTZMWML-UHFFFAOYSA-N	276.339	4.169	0	40	CIAB	
Fc1ccc(-c2cn3cc(Cl)cc(Cl)c3n2)cc1	12555222	OORNWCBJORMLDF-UHFFFAOYSA-N	281.117	4.447	0	40	CIAB	
CCOC(=O)c1sc2ccccc2c1C(F)(F)F	16159081	IZIORUJPSGLHJH-UHFFFAOYSA-N	274.263	4.097	0	40	CIAB	
CCc1ccccc1NC(=O)N[C@H](C)c1ccc(C)cc1	17008867	YHEAOBBMRPABMX-CQSZACIVSA-N	282.387	4.440	0	40	CIAB	
O=C(Nc1ccc(F)c(C(F)(F)F)c1)C1CCCCC1	22251174	LMAZSDOUPGUAEY-UHFFFAOYSA-N	289.272	4.363	0	40	CIAB	
CC(C)(C)P(c1ccc(C(=O)O)cc1)C(C)(C)C	22611973	IXAFQLRCOXPAGB-UHFFFAOYSA-N	266.321	4.089	0	40	CIAB	
Cc1ccc([C@@H](Cc2c[nH]cn2)c2ccccc2)cc1C	33898992	QXFWDEBLEBQVFW-IBGZPJMESA-N	276.383	4.401	0	40	CIAB	in-vitro
CC(C)=C[C@H]1[C@H](C(=O)Nc2cc(F)ccc2F)C1(C)C	48326907	OFTBOQPHRKDDOY-SMDDNHRTSA-N	279.330	4.142	0	40	CIAB	
O=C(Nc1ccccc1)Nc1cc(F)ccc1Cl	51354117	NFVJFCFTUHVQEN-UHFFFAOYSA-N	264.687	4.123	0	40	CIAB	
CCc1nc(CN(Cc2cccc(C)c2)C2CC2)cs1	52047028	BMLHKYCEJSIQAP-UHFFFAOYSA-N	286.444	4.179	0	40	CIAB	
CC1=Nc2c(c(O)nn2C(C)C)[C@H](c2ccsc2)S1	71285221	GGPWOVYHSALEOH-NSHDSACASA-N	293.417	4.117	0	40	CIAB	
C[C@@H](Sc1nccn1C)c1ccc(C(F)(F)F)cc1	78480778	BSOKYLUOFSMRPP-SECBINFHSA-N	286.322	4.292	0	40	CIAB	
O=C(c1ccc(-c2ccccc2)cc1)C(F)(F)Cl	95916057	LPUMEPWGPXDNLW-UHFFFAOYSA-N	266.674	4.368	0	40	CIAB	
CC[C@@H](N[C@H](CC)c1ccc(F)cc1)c1ccncc1	97228412	RVPNYVJWZXUTGK-IAGOWNOFSA-N	272.367	4.413	0	40	CIAB	
COc1ccc([C@H]2C[C@@]23C(=O)[C@@]2(C)CC[C@H]3C2(C)C)cc1	102448025	JOGRGCSLSJDCMN-WTLGNFPFSA-N	284.399	4.194	0	40	CIAB	
Cc1ccc2ccccc2c1C(=O)C(F)(F)Br	575358391	LBLOGOBUYDBQGQ-UHFFFAOYSA-N	299.114	4.319	0	40	CIAB	
CCC[C@H](C)C(=O)c1cccc(F)c1C(F)(F)F	575361167	SIKGOHBPLGDWCZ-QMMMGPOBSA-N	262.246	4.463	0	40	CIAB	
O=C(Nc1ccccc1)c1csc(-c2ccccc2)n1	121761	IUSLLZOJSNRLMQ-UHFFFAOYSA-N	280.352	4.062	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)/C=C/c2ccccc2)c(C)c1	145656	XDTGECWVKSCXDL-TYZQSYOASA-N	279.383	4.194	0	40	CIAB	
CC(C)(C)Cc1ccc(OCC(=O)O)c(CC(C)(C)C)c1	223056	RGELCYJHAYSBFK-UHFFFAOYSA-N	292.419	4.327	0	40	CIAB	
Cc1cc(OC(=O)/C=C/c2cccs2)ccc1Cl	587220	SHRPBMUEJNYHDC-FNORWQNLSA-N	278.760	4.329	0	40	CIAB	
CC1(C)COC(CCCC(=O)c2ccccc2Cl)OC1	2518047	MTZUMZGNQJWLSD-UHFFFAOYSA-N	296.794	4.092	0	40	CIAB	
Cc1cc(C(=O)N[C@@H](C)CCC(C)C)c2ccccc2n1	3327065	GTAFJLRIEQCGKZ-ZDUSSCGKSA-N	284.403	4.098	0	40	CIAB	
Cc1ccc(NC(=O)CNc2ccc(C)cc2Cl)cc1	3406380	QDQQSPVHQRROGA-UHFFFAOYSA-N	288.778	4.007	0	40	CIAB	
CCOc1ccccc1CNC1CCCCCCC1	7523319	PDQNGMWBYJJVAA-UHFFFAOYSA-N	261.409	4.288	0	40	CIAB	
Cc1cc2nc(Sc3ccccc3)c3ccccc3n2n1	7735855	RMEPSGRUGYOCQL-UHFFFAOYSA-N	291.379	4.342	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1C	8041073	ONHJJTDCZLLZFN-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
Cc1sc(-c2ccc(O)cc2)nc1-c1ccccc1	11180309	DSBKOPYAENHSNR-UHFFFAOYSA-N	267.353	4.491	0	40	CIAB	
Cc1ccc(C)c([C@H](C)NC(=O)/C=C/c2ccc(F)cc2)c1	14573704	SMGMWPCOVUSPPO-SHQCLWGWSA-N	297.373	4.333	0	40	CIAB	
COc1ccc2cc(CNCc3ccccc3)ccc2c1	19885999	UBLNSNDSVVEYFW-UHFFFAOYSA-N	277.367	4.138	0	40	CIAB	
Cc1ccc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)o1	21019809	JDVQOLIGMJTCDW-ZZFFKQLHSA-N	273.420	4.283	0	40	CIAB	
FC(F)(F)c1cc(Cl)c(Cl)c(Cl)n1	47218577	SECLDSZHDRCPMX-UHFFFAOYSA-N	250.434	4.061	0	40	CIAB	
c1ccc(OCCCN2CCC[C@@H]2c2cccs2)cc1	61781119	USWRMSJBKNBOMT-MRXNPFEDSA-N	287.428	4.354	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cc(C)ccc2F)c(F)c1	65695565	LZKRMWBTWSFAHO-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
O=C(NCc1ccc(F)c(Cl)c1)c1ccccc1Cl	72331438	ABPZSUUKELSOAX-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
CC(C)(C)CC(=O)N(Cc1ccoc1)Cc1cccs1	90612062	NXODEBOORIKQEX-UHFFFAOYSA-N	291.416	4.306	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)c1ccc(F)cc1F	95916565	SKSIPYGTRVKCJX-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
FC(F)(F)Oc1cc(CCl)ccc1Br	118572270	VUQAHLBXJSDDPD-UHFFFAOYSA-N	289.478	4.087	0	40	CIAB	
FC(F)(F)c1ccc(Br)c2occc12	137269722	HTFNYPZJDWSLJK-UHFFFAOYSA-N	265.028	4.214	0	40	CIAB	
CC(C)NC(=O)N1CCCC[C@H](c2ccc(Cl)cc2)C1	206881757	VECPTJJXEMLMGP-AWEZNQCLSA-N	294.826	4.028	0	40	CIAB	
CCC[C@@H](C(=O)O)N1c2ccc(F)cc2[C@@H](C)CC1(C)C	223216907	VUPPVTXNOWSKRK-NHYWBVRUSA-N	293.382	4.171	0	40	CIAB	
O=C(O)c1sc2cc(C(F)(F)F)cc(F)c2c1Cl	228941617	DUVNQIMNKXMKCO-UHFFFAOYSA-N	298.644	4.411	0	40	CIAB	
O=C(c1ccc(OC(F)(F)F)c(F)c1)C1CCCC1	575360291	BVDFFRJFDVYLLN-UHFFFAOYSA-N	276.229	4.097	0	40	CIAB	
CCc1c(C(C)C)[nH]c2cc(C(F)(F)F)ccc2c1=O	685938755	WGFKGBUZZUCLJO-UHFFFAOYSA-N	283.293	4.233	0	40	CIAB	
CC(C)C[C@@H](N)C1(c2c(F)cccc2Cl)CCC1	1772714973	MXNWFMSNHNHXPR-CYBMUJFWSA-N	269.791	4.274	0	40	CIAB	
COc1cc2ccccc2cc1C(=O)Nc1ccc(F)cc1	266743	HEXVOLWKTLMURH-UHFFFAOYSA-N	295.313	4.240	0	40	CIAB	
CCCC(=O)O[C@H](C)COc1ccc([C@@H](C)CC)cc1	1583941	DKQPQNIKWZYUME-UONOGXRCSA-N	278.392	4.311	0	40	CIAB	
c1ccc2c(c1)Sc1ccccc1N2Cc1c[nH]cn1	1700060	GGPTZLMWFHUIJV-UHFFFAOYSA-N	279.368	4.213	0	40	CIAB	
Cc1ccc2[nH]c(C)c(CC=C(Cl)Cl)c(=O)c2c1	4786205	JZIXGIZLYKWDKB-UHFFFAOYSA-N	282.170	4.006	0	40	CIAB	
CC[C@@H]1CCCCN1C(=O)c1ccc(Cl)cc1Cl	5468209	VXFPJFSKMSSHQH-LLVKDONJSA-N	286.202	4.398	0	40	CIAB	
CCOc1ccc2c(c1)S/C(=C\c1ccccc1)C(=O)N2	6000372	CFYDUYWEPVLLRU-YBEGLDIGSA-N	297.379	4.171	0	40	CIAB	
Cn1c(SCc2nc3ccccc3o2)nc2ccccc21	7901339	DIVKOFQBOCRMNA-UHFFFAOYSA-N	295.367	4.007	0	40	CIAB	
O=C(Nc1cccc(Cl)c1F)c1ccc(F)c(F)c1	8015244	RQLATFNDCDMHDD-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
Nc1cc(C(F)(F)F)ccc1Oc1ccc(F)cc1	8702562	QNFIYRGKMNHEAN-UHFFFAOYSA-N	271.213	4.219	0	40	CIAB	
O=C(Nc1ccccc1-c1ccccc1)c1ccccn1	13003366	CSWGWUQCOYCRBR-UHFFFAOYSA-N	274.323	4.001	0	40	CIAB	
CCCCn1nc(C)c2c(C(F)F)cc(C3CC3)nc21	17008107	LRAIUMLLLSTOPQ-UHFFFAOYSA-N	279.334	4.355	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(-c2ccccc2Cl)o1)C1CC1	18207831	BIZILECPEWYVLH-SNVBAGLBSA-N	289.762	4.128	0	40	CIAB	
CCCCOc1cccc(C(=O)Nc2cc(N)ccc2C)c1	19736127	CKFFOOWGVPGXGE-UHFFFAOYSA-N	298.386	4.008	0	40	CIAB	
Cc1noc2nc(-c3ccccc3)cc(C(F)F)c12	20605102	WQRHABUIVXBSKA-UHFFFAOYSA-N	260.243	4.136	0	40	CIAB	
Cc1cc(C)c([C@@H](C)NC(=O)c2cccs2)cc1C	22538053	QLLAEKFGROISQM-CYBMUJFWSA-N	273.401	4.164	0	40	CIAB	
Cc1cc(C(=O)COc2ccc(Cl)c(Cl)c2)c(C)[nH]1	23446752	HHNRAENZWRHPGX-UHFFFAOYSA-N	298.169	4.200	0	40	CIAB	
Cc1cc(C(=O)N[C@@H](c2ccccc2)C(C)C)sc1C	26796825	ADZVEPYJDRPKTM-MRXNPFEDSA-N	287.428	4.492	0	40	CIAB	
CCCOc1ccc(CNc2ccc(C)cc2)cc1OC	32132688	KDPRVVFDWMCUFJ-UHFFFAOYSA-N	285.387	4.405	0	40	CIAB	
CC[C@H](NC(=O)[C@H](C)Oc1ccc(C)cc1)c1ccccc1	36562673	MZCCJLGDNFLGJY-YJBOKZPZSA-N	297.398	4.030	0	40	CIAB	
C[C@@H](N)c1nc(Cc2ccccc2)c(-c2ccccc2)s1	41162269	LCPTUHIBLMWBIU-CYBMUJFWSA-N	294.423	4.421	0	40	CIAB	
CC(C)(C)c1cc(Cl)ccc1OC[C@@H]1CCCNC1	42775328	TXVNLTPROWASBB-GFCCVEGCSA-N	281.827	4.016	0	40	CIAB	
CCCN(CCC)c1ncc(C(=O)c2ccccc2)cc1C	72222247	SQOFZMQIVNGANX-UHFFFAOYSA-N	296.414	4.247	0	40	CIAB	
Cc1cc(Nc2ccccc2)ncc1[C@H](N)c1ccccc1	72223324	ADWPTKFGVUYJDY-LJQANCHMSA-N	289.382	4.182	0	40	CIAB	
COc1cccc2cc(C(=O)Nc3ccc(C)cc3C)oc12	73874018	ZJRCCYSEMLMEBU-UHFFFAOYSA-N	295.338	4.311	0	40	CIAB	
c1cncc(CCSc2nc3ccccc3s2)c1	95959606	NRBYUUBKVCKCCM-UHFFFAOYSA-N	272.398	4.026	0	40	CIAB	
C[Si](C)(C)c1c(Cl)cc(Cl)cc1Cl	219787652	HOEKOEVLHVSMBL-UHFFFAOYSA-N	253.632	4.192	0	40	CIAB	
O=C(NCCCc1ccccc1Cl)Nc1ccccc1	222626551	HRBNYVQMHHNHCI-UHFFFAOYSA-N	288.778	4.094	0	40	CIAB	
CC(C)C(NC(=S)Nc1ccc(Cl)cc1)C(C)C	225325952	KMGLAQSGYBPCTE-UHFFFAOYSA-N	284.856	4.307	0	40	CIAB	
Cc1ccnc(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)c1	225708693	UWMCFNWADFSIDH-AWEZNQCLSA-N	299.443	4.054	0	40	CIAB	
Cc1ccc2c(c1)N([C@H](C(=O)O)C(C)C)C(C)(C)C[C@@H]2C	260616262	HOONCGLBZDFLCC-BBRMVZONSA-N	289.419	4.196	0	40	CIAB	
C=CCCC(=O)c1cc(OC)c(Cl)cc1Cl	381586574	BXNBJCOUUCTRGD-UHFFFAOYSA-N	259.132	4.151	0	40	CIAB	
CSCCC(=O)c1ccc(C(F)(F)F)c(Cl)c1	575360271	AXASWKJPWXLILR-UHFFFAOYSA-N	282.714	4.295	0	40	CIAB	
CC(C)(C)OCc1cccc(NC(=O)C2CCCC2)c1	1539009407	RJSCDOQIDJQXEA-UHFFFAOYSA-N	275.392	4.130	0	40	CIAB	
Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(=C2CCC2)C3)cc1	1775970699	JWVPIADALGRZNG-ROUUACIJSA-N	281.399	4.243	0	40	CIAB	
O=C(CSc1ccc(Cl)cc1)Nc1ccc(F)cc1	172843	URICZDJRKRXLCK-UHFFFAOYSA-N	295.766	4.210	0	40	CIAB	
CO[C@]1(C)c2ccccc2[C@@](C)(OC)c2cc(C)ccc21	1661370	VBECEVIVQHDFRJ-RTBURBONSA-N	282.383	4.128	0	40	CIAB	
Cc1ccc2c(c1)C(=O)C[C@@H](c1ccccc1)S2	1686380	POQPCPSMQILWNK-INIZCTEOSA-N	254.354	4.415	0	40	CIAB	
COc1ccccc1NC(=O)c1ccc2ccccc2c1	2653127	AMAAXSLWJDPYMG-UHFFFAOYSA-N	277.323	4.101	0	40	CIAB	
Cc1nc(-c2ccc(NC(=O)CC(C)C)cc2)cs1	2696754	DPYUHJRFJJSMAD-UHFFFAOYSA-N	274.389	4.103	0	40	CIAB	
Cc1ccc2c(c1)[C@H]1CCOc3ccccc3[C@@H]1N2	2770668	XPWNAMSYQGXGNE-SJKOYZFVSA-N	251.329	4.028	0	40	CIAB	
O[C@H](c1ccccc1)c1ccc2c3c(cccc13)CC2	3009543	KFNCMTJSPMMBRK-LJQANCHMSA-N	260.336	4.020	0	40	CIAB	
On1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cc21	3063572	KHMMSGPBDXPKAX-UHFFFAOYSA-N	279.126	4.247	0	40	CIAB	
C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@H]2CC[C@]2(C)CCC[C@@]12O	3843894	UFWLHXXEDJTCFL-WUICEFIQSA-N	290.447	4.103	0	40	CIAB	
Cc1cccc(NC(=O)OC/C=C\c2ccccc2)c1	4771133	FKIMZOTUTHLPHT-POHAHGRESA-N	267.328	4.257	0	40	CIAB	
Cc1ccc(C)c(NCc2cc3cc(C)ccc3[nH]c2=O)c1	5026968	CPFKFYUWJPLLEQ-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
CC(=O)c1cccc(NC(=O)C[C@@H](C)c2ccccc2)c1	5677498	GTAKSENBDAFFFH-CYBMUJFWSA-N	281.355	4.022	0	40	CIAB	
Cc1cc(C)c2nc(NC(=O)CCC(C)C)sc2c1	6627056	OYZCACOFFFSYDX-UHFFFAOYSA-N	276.405	4.288	0	40	CIAB	
C[C@@H](NC(=O)c1cc(Cl)sc1Cl)c1ccco1	10109646	QLWIFIROBHZFAG-ZCFIWIBFSA-N	290.171	4.139	0	40	CIAB	
c1cc2c(cc1-c1csc(NC3CC3)n1)CCCC2	12700067	REUULAJNGISHKK-UHFFFAOYSA-N	270.401	4.263	0	40	CIAB	
Cc1ccc([C@H](C)NC(=S)Nc2ccc(F)cc2)cc1	13816095	IYSTWFZARJSPLU-LBPRGKRZSA-N	288.391	4.182	0	40	CIAB	
O=C(c1cc(Cl)ccc1F)N1CCCc2ccccc21	14185062	IKELSQJHBHUYJB-UHFFFAOYSA-N	289.737	4.072	0	40	CIAB	
Cc1n[nH]c(SCc2ccccc2Oc2ccccc2)n1	22284416	PICVPGUFDKPLES-UHFFFAOYSA-N	297.383	4.198	0	40	CIAB	
C[C@H](NC(=O)c1occc1-c1ccccc1)c1ccco1	25462471	JGDPHISUMOHILA-LBPRGKRZSA-N	281.311	4.031	0	40	CIAB	
Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1	35837790	QUVGVAKQHNJQNN-UHFFFAOYSA-N	256.107	4.382	0	40	CIAB	
CCc1ccc(C(=O)c2cc3ccccc3o2)s1	41064176	RBVRLMCFCZRWPQ-UHFFFAOYSA-N	256.326	4.288	0	40	CIAB	
CCc1ccccc1O[C@H](C)C(=O)Nc1cc(C)ccc1C	44840437	AIXPTDHYKCYTET-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
CCc1ccc(NC(=O)Nc2ccccc2CC)cc1	44844741	GPCRGSALMVMSNI-UHFFFAOYSA-N	268.360	4.455	0	40	CIAB	
CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1C	44884641	NIGUIZNWEIOACS-QGZVFWFLSA-N	283.371	4.100	0	40	CIAB	
Cc1ccc(C(=O)c2cnc3ccccc3c2)cc1C	45028980	UZUDGPHNIKWXHR-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
Cc1ccc(C)c(C[S@@](=O)Cc2ccc(Cl)cc2)c1	58168068	GIYPMHZLCGAOTF-LJQANCHMSA-N	292.831	4.406	0	40	CIAB	
CC(C)CN(C)c1ccc(C(=O)Nc2ccccc2)cc1	62580651	NUHHUTFOHPKPGP-UHFFFAOYSA-N	282.387	4.031	0	40	CIAB	
c1ccc(COc2ccc3c(c2)CCCCN3)cc1	71864300	WFVIROBPMUDMMG-UHFFFAOYSA-N	253.345	4.014	0	40	CIAB	
CC[C@H]1CCCCN1c1nc2ccccc2nc1Cl	72207587	ODPPZUHRNKPUKI-NSHDSACASA-N	275.783	4.052	0	40	CIAB	
Cc1cc(S)ncc1[C@H]1CCCN1Cc1ccccc1	72218310	GCKGFDDKKFMREN-MRXNPFEDSA-N	284.428	4.016	0	40	CIAB	
CCCCN1CCC[C@H]1c1ccc2ncccc2c1	72221793	ODIGOGDKNFPEMU-KRWDZBQOSA-N	254.377	4.172	0	40	CIAB	
Fc1ccc(C(F)(F)c2ccccc2F)c(F)c1	77011924	GONITCXTDWAYCZ-UHFFFAOYSA-N	258.189	4.244	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)NCC2CCCCC2)cc1	82287613	PNXXFPUFUSNFCD-UHFFFAOYSA-N	273.420	4.294	0	40	CIAB	
O=C1CCC[C@@H](Sc2ccc(Br)cc2)C1	82818363	MUBONWHEULQQHP-GFCCVEGCSA-N	285.206	4.053	0	40	CIAB	
Cc1cc(C(=O)CC2(CC(=O)O)CCCCC2)ccc1F	94073525	ORSHJWYRNLLFHR-UHFFFAOYSA-N	292.350	4.132	0	40	CIAB	
Cc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1Cl	95916430	QYDQNSFHPMMGRB-UHFFFAOYSA-N	272.600	4.029	0	40	CIAB	
FC(F)c1ccc(Br)cc1Br	112731845	ADQGWNQGPPSFLG-UHFFFAOYSA-N	285.913	4.149	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1	222900365	MLDIKNHIMNDLDL-HNNXBMFYSA-N	293.410	4.365	0	40	CIAB	
CC(C)(C)OC(=O)n1ccc2cc(C(F)F)ccc21	225737273	GGXXKGYGZHQGAJ-UHFFFAOYSA-N	267.275	4.362	0	40	CIAB	
O=C(c1ccc(Cl)c(C(F)(F)F)c1)C(F)(F)Cl	575242817	JMSIBCPODGQUFO-UHFFFAOYSA-N	293.018	4.373	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1sccc1C	1775995871	LTRDSPOKDBKIRI-GASCZTMLSA-N	289.444	4.089	0	40	CIAB	
Clc1cnccc1N1CC2(CC(c3ccccc3)C2)C1	1776000848	MVWQCBVTEPWMBN-UHFFFAOYSA-N	284.790	4.119	0	40	CIAB	
O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(Cl)cc1	213470	RPMIFQJIDZJQIO-NTUHNPAUSA-N	290.149	4.486	0	40	CIAB	
Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4	407801	XHLNYQWMGGXIOS-UHFFFAOYSA-N	268.312	4.035	0	40	CIAB	biogenic
CC(=O)c1cn(CCOc2ccccc2F)c2ccccc12	555273	JOHIOEYXKZNHTM-UHFFFAOYSA-N	297.329	4.062	0	40	CIAB	
Clc1ccc(-n2cc3c(n2)-c2ccccc2OC3)cc1	1395718	YECFFCDHBBBAOL-UHFFFAOYSA-N	282.730	4.085	0	40	CIAB	
C[C@H](OC(=O)/C=C/c1ccccc1)c1ccccc1	1697367	CVEWELHXJQWZIR-FNDVETGQSA-N	252.313	4.004	0	40	CIAB	
CCCCn1c(-c2ccccc2)nnc1-c1ccccc1	2271726	GJEBQBDUMKDUCL-UHFFFAOYSA-N	277.371	4.412	0	40	CIAB	
Fc1ccc(OCCCCCCNCc2ccco2)cc1	2283846	KQSWVQRDERAJRT-UHFFFAOYSA-N	291.366	4.148	0	40	CIAB	
CCC[C@@H](C)Nc1ncnc2sc3c(c12)CC[C@@H](C)C3	3361019	ULNLZVBZGYUIMV-GHMZBOCLSA-N	289.448	4.417	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(C)c(Cl)c2)cc1C	3548947	OQSZVCLPDHLOFN-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
CSC1=NC(/C=C/c2cccc(Cl)c2)=CC(C)(C)N1	5625247	JGLXWGOQNVBSDW-BQYQJAHWSA-N	292.835	4.338	0	40	CIAB	
O=C(NC[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1cccc2ccccc12	5777369	QWJTUFVWFHAPLC-IMJJTQAJSA-N	294.398	4.398	0	40	CIAB	
Sc1nnc(-c2ccccc2)c2[nH]c3ccccc3c12	5999695	XCMPOIWWEGPJBW-UHFFFAOYSA-N	277.352	4.067	0	40	CIAB	
Fc1cccc(F)c1-c1csc(-c2ccccn2)n1	7461525	RDDRINDRCOQZNK-UHFFFAOYSA-N	274.295	4.150	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1Cc1ncc(-c2ccccc2)o1	7587489	BWIRLMQJIIQTBL-CQSZACIVSA-N	290.366	4.293	0	40	CIAB	
C[C@H](c1ccccc1)c1nc2cnccn2c1NC(C)(C)C	12113819	OGCWRQFPNMUITC-CYBMUJFWSA-N	294.402	4.092	0	40	CIAB	
O=C(Nc1cccc2ccccc12)OCCc1ccccn1	13208246	SOLJHLPLEMJWOJ-UHFFFAOYSA-N	292.338	4.026	0	40	CIAB	
O=C(Nc1ccc(F)cc1)OC1CCCCCCC1	16428486	SSTUIHFGFCJLQV-UHFFFAOYSA-N	265.328	4.487	0	40	CIAB	
Cc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1N	19386036	IDBCVYWZEFXJJD-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Nc1nc2ccc(OCc3ccc(Cl)cc3)cc2s1	20133682	DFYYJXSADJPXSM-UHFFFAOYSA-N	290.775	4.111	0	40	CIAB	
CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(C)cc1	20456707	MQYLHWVNKXUCRE-QGZVFWFLSA-N	297.398	4.408	0	40	CIAB	
CCCc1ccc([C@@H](NC(=O)C2CC2)c2cccs2)cc1	24647841	IQYDYHBDBWCLAI-QGZVFWFLSA-N	299.439	4.316	0	40	CIAB	
C[C@@H]1C[C@H]1c1ccc(CN(C)C(=O)/C=C/c2ccccc2)o1	32970462	ORNBMSGYZXWUMK-VLSASAQSSA-N	295.382	4.075	0	40	CIAB	
C[C@@H]1C[C@@H]1C(=O)Nc1ccccc1Sc1ccccc1	48331395	WCFVNJVZCMBAGH-OCCSQVGLSA-N	283.396	4.432	0	40	CIAB	
O=C(Nc1ccc2ccccc2n1)c1cc2ccccc2o1	48343544	PQCCGUOTTZZNRE-UHFFFAOYSA-N	288.306	4.233	0	40	CIAB	
O=C(Cc1cccs1)c1ccccc1OC(F)(F)F	55200498	WZBORTYDTNXYRH-UHFFFAOYSA-N	286.274	4.072	0	40	CIAB	
Cc1cc(F)ccc1C(=O)c1ccc(F)cc1Cl	61845494	OWPQBMHAMLVLJC-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CCN(CCCc1csc(C)n1)Cc1ccccc1C	95459926	PSMNARIBIJJVDK-UHFFFAOYSA-N	288.460	4.215	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(Cl)c(C)c2)cc1F	95916509	WXKUMKITUZSKAN-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
O=C(c1cc(F)c(F)c(F)c1)c1ccc(F)cc1Cl	95917354	MANHZSIGGVFEQB-UHFFFAOYSA-N	288.627	4.127	0	40	CIAB	
CO[C@@H](C)c1cccc(NCc2sc(C)nc2C)c1	96482856	AMHLCEBRTRNHAC-NSHDSACASA-N	276.405	4.079	0	40	CIAB	
COc1ccccc1[C@H]1OC[C@@H]2[C@@H](C)C=C(C)[C@@H]1[C@@H]2C	100289502	XMUHTPXBJSSVBI-KVICHTRESA-N	272.388	4.231	0	40	CIAB	
O=C(CCc1ccccc1)c1cccc(OC(F)(F)F)c1	109709526	PICVQPLWHKARQI-UHFFFAOYSA-N	294.272	4.401	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)CCc1ccc(F)cc1	225117689	LPUAOZCTIPGXQE-CQSZACIVSA-N	279.399	4.091	0	40	CIAB	
CC(=O)O[C@]1(C)CC[C@@H]2C(C)(C)[C@H]3C[C@]21CC[C@@H]3C	301054888	OETMLOBORLMQPE-YYMGMBILSA-N	264.409	4.181	0	40	CIAB	
CCn1c(-c2ccc(Cl)c(Cl)c2)c(C)sc1=N	408575493	MAJZUOIYKQACIJ-UHFFFAOYSA-N	287.215	4.331	0	40	CIAB	
CC(C)c1c(-c2ccccc2)[nH]c2c(O)cccc2c1=O	685938752	VZNFWGOFKDSZOD-UHFFFAOYSA-N	279.339	4.024	0	40	CIAB	
Cc1ccccc1-c1nnc(SCc2ccccc2)n1C	319308	KTCSGOSYFCSEEN-UHFFFAOYSA-N	295.411	4.083	0	40	CIAB	
Cc1cccc(C)c1NC(=O)Cc1ccc(Cl)cc1	362332	DIBXKICARIPMHU-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CCN(CC)c1ccc(NCc2cccs2)cc1	575201	NMEGNBFRBIKXBA-UHFFFAOYSA-N	260.406	4.206	0	40	CIAB	
CC(=O)[C@@H]1c2ccccc2N[C@H]1c1c[nH]c2ccccc12	1274757	CWTKAIWHNYAQGF-MSOLQXFVSA-N	276.339	4.007	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@H]2C[C@H]2c2ccccc2)c1	3155476	NZOFWYTWKDWYOM-HOTGVXAUSA-N	265.356	4.046	0	40	CIAB	
CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C	3897088	NFJANHJZPRVNOA-UHFFFAOYSA-N	283.415	4.421	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc3ccccc3c2)c1	5548269	NYWUIFNIBLDZEH-UHFFFAOYSA-N	261.324	4.401	0	40	CIAB	
CC[C@@H](C)NCc1ccccc1OCc1ccccc1F	5907306	DMQCTOWQBXVVKH-CQSZACIVSA-N	287.378	4.293	0	40	CIAB	
CC(C)CC[C@@H](CCNCc1cccnc1)c1ccco1	6673121	WXOHINPFBNPOSN-KRWDZBQOSA-N	286.419	4.374	0	40	CIAB	
Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)C1CCC1	6995208	XJHAMWQJWVTGGH-UHFFFAOYSA-N	287.447	4.060	0	40	CIAB	
CCN(Cc1c(C)nc2ccccc2c1O)C1CCCCC1	8700832	HHAXCRIFMNUZOW-UHFFFAOYSA-N	298.430	4.403	0	40	CIAB	
CCOc1ccccc1NC(=O)C1C2CC3CC(C2)CC1C3	12811515	QOVNSXXEVPCUHJ-UHFFFAOYSA-N	299.414	4.096	0	40	CIAB	
C[C@@H](CC(=O)Nc1ccc2c(c1)CCC2)c1ccccc1	12903900	XINBNCRXCCWVLX-AWEZNQCLSA-N	279.383	4.308	0	40	CIAB	
Cc1cnc(NC(=O)c2cc3cc(Cl)ccc3o2)s1	13629904	NZXRQDKDQSRORP-UHFFFAOYSA-N	292.747	4.103	0	40	CIAB	
Clc1ccccc1CNCc1ccccc1Cl	16449773	ZAAIUGAFKWNIKR-UHFFFAOYSA-N	266.171	4.283	0	40	CIAB	
CC[C@@H](C)c1ccc(OC[C@@H]2CCCNC2)c(Cl)c1	42775060	LRLSKFFTAWXGSJ-CHWSQXEVSA-N	281.827	4.232	0	40	CIAB	
CCC(CC)C(=O)Nc1cccc(-c2nc(C)c(C)o2)c1	54346268	ZRESDKPUIYMYOS-UHFFFAOYSA-N	286.375	4.333	0	40	CIAB	
O=[S@](Cc1ccccc1)Cc1c(Cl)cccc1Cl	58130927	ODWAGUXFGVPMEE-SFHVURJKSA-N	299.222	4.442	0	40	CIAB	
Cc1ccccc1-c1cc(C(=O)Nc2ccccc2F)no1	61997273	HXKPDMWRRFJJLC-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
CCOc1cc(CNCC(C)C)ccc1O[C@@H](C)CC	62731174	FTVDDWLOMOZIMX-AWEZNQCLSA-N	279.424	4.008	0	40	CIAB	
NC1(c2cc(Cl)cc(C(F)(F)F)c2)CCCC1	259478980	OYHYIBOCMTUHKR-UHFFFAOYSA-N	263.690	4.087	0	40	CIAB	
Brc1ccc([C@@H]2C[C@@H]2Cn2cccc2)cc1	575421897	CGOLTLAOEJCHSD-OCCSQVGLSA-N	276.177	4.054	0	40	CIAB	
Fc1cc(-c2ccncc2)c(F)cc1-c1ccncc1	1857795596	AIOCLFOJLLFDOQ-UHFFFAOYSA-N	268.266	4.089	0	40	CIAB	
O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1C[C@H]2CC[C@@H]1C2	290493	MYAZRXOACQVDBY-OPQQBVKSSA-N	283.293	4.080	0	40	CIAB	
O=C(Nc1cccc2c1CCCC2)c1ccc(Cl)cc1	341737	IWWFSUOYODIVND-UHFFFAOYSA-N	285.774	4.471	0	40	CIAB	
CSc1ccc2c(c1)C(=O)Cc1ccccc1S2	347362	HMKRTOHEGDSUDE-UHFFFAOYSA-N	272.394	4.299	0	40	CIAB	
CCc1ccc(C2=NN=C3CCCC[C@H]3CC2)cc1	521285	CGKKQBBBQYECRE-AWEZNQCLSA-N	254.377	4.378	0	40	CIAB	
Cc1cccc(C[C@@H](c2cccc(C)c2)N(C)C)c1	1664088	ZCDHAHXLODZAHU-SFHVURJKSA-N	253.389	4.149	0	40	CIAB	
CCOC(=O)CCCCc1cccc2ccccc12	1767587	ZTAQQSUQKIVMEY-UHFFFAOYSA-N	256.345	4.116	0	40	CIAB	
Cc1cccc(C(=O)CCc2cc(C)ccc2C)c1	2517525	LJXNQSDVPDSOCQ-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Cc1ccccc1CSc1ccc(-c2cccnc2)nn1	4358195	XWYUYWUIGYGCRC-UHFFFAOYSA-N	293.395	4.139	0	40	CIAB	
COc1ccc(/C=C\c2ccc3ccccc3n2)cc1OC	4707374	XAEBIRLRAIYZMN-YFHOEESVSA-N	291.350	4.422	0	40	CIAB	
Oc1ccc(-c2csc(Nc3ccccc3)n2)cc1	4740061	BACCYSLMGCZDEB-UHFFFAOYSA-N	268.341	4.259	0	40	CIAB	
CCCCCc1cc[n+](/C=C\c2ccccc2)cc1	4777955	NULBECRRJWGSGJ-KAMYIIQDSA-N	252.381	4.335	0	40	CIAB	
O=C(Cc1ccccc1Cl)N[C@@H]1CCCc2ccccc21	5442791	PYAIAQZBMYRISA-QGZVFWFLSA-N	299.801	4.076	0	40	CIAB	
c1ccc2cc(OCc3cnc4ccccc4n3)ccc2c1	6865065	YLTHUOCINSKJDU-UHFFFAOYSA-N	286.334	4.362	0	40	CIAB	
C[C@H](NC(=O)NC1CCCCC1)c1ccc(Cl)s1	13745089	HRIHSJFIRWZWML-VIFPVBQESA-N	286.828	4.094	0	40	CIAB	
O=C(Nc1ccccc1SCc1ccccc1)C1CC1	14016568	YVTNRSMNLODYRY-UHFFFAOYSA-N	283.396	4.327	0	40	CIAB	
CCOc1cccc(Oc2ccc(N)cc2C(F)(F)F)c1	14630282	DFNSQSIHPFJPQF-UHFFFAOYSA-N	297.276	4.479	0	40	CIAB	
N[C@@H](c1ccccc1)c1cc(Cl)cc(Cl)c1	19804000	DSYDOOQZGWJOCQ-ZDUSSCGKSA-N	252.144	4.042	0	40	CIAB	
COc1ccc(-c2c[nH]c(=S)n2-c2ccccc2)cc1	26424352	COWPIVQIEPAUCM-UHFFFAOYSA-N	282.368	4.210	0	40	CIAB	
O=C(N[C@@H](c1cccs1)C1CCCC1)C1CCCC1	32398320	KBAKSZZVRYNCJC-OAHLLOKOSA-N	277.433	4.286	0	40	CIAB	
Cc1nc(NC(=O)[C@@H]2CC=CCC2)sc1-c1ccccc1	32817253	ZIUUGOBTSMFIPI-CQSZACIVSA-N	298.411	4.413	0	40	CIAB	
CC1CCC(Nc2cccc(N3CCCC3)c2)CC1	37775059	MMWCRKPFKGSAEL-UHFFFAOYSA-N	258.409	4.277	0	40	CIAB	in-vitro
C[C@H](NC1CCCCC1)c1ccc(Br)s1	38001591	KRKONIHWPKPMDY-VIFPVBQESA-N	288.254	4.494	0	40	CIAB	
Cc1cc(F)cc(C(=O)c2ccccc2Br)c1	43210179	IVBIDOAYLUEPLJ-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
CCN(CC)c1ccc([C@@H]2CCCCN2CC(C)C)cn1	72212858	UGIUAAGXTIZSCS-KRWDZBQOSA-N	289.467	4.111	0	40	CIAB	
CCCN(CCC)c1cc(C)c([C@H](N)c2ccccc2)cn1	72223297	AARCASNACLAEFM-LJQANCHMSA-N	297.446	4.065	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2C)c(C)c1	225309391	JJMZNWYCBAEALR-INIZCTEOSA-N	281.399	4.411	0	40	CIAB	
CCC1(NC(=S)Nc2cc(C)ccc2C)CCCC1	225842235	CRFGKPRCWBJOAM-UHFFFAOYSA-N	276.449	4.313	0	40	CIAB	
FC(F)(F)Sc1cc(Br)cnc1Cl	252500886	TXXIEVZCGUVWQR-UHFFFAOYSA-N	292.507	4.109	0	40	CIAB	
Cc1cccc(-c2cc(C)c(Br)cn2)c1	536953153	IFOWKRWTHUNBLG-UHFFFAOYSA-N	262.150	4.128	0	40	CIAB	
Clc1ccc2nc(-c3ccc(Cl)c(Cl)c3)cn2n1	153165	LJPLDOFKFDIDIF-UHFFFAOYSA-N	298.560	4.357	0	40	CIAB	
Cc1ccc(C(=O)c2c[nH]cc2-c2ccccc2)cc1	340705	GNTITNCKVDEPQK-UHFFFAOYSA-N	261.324	4.221	0	40	CIAB	
Cc1cccc(CCC(=O)c2ccc(F)c(F)c2)c1C	2517464	HSTNYEFXJPRZSP-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
O=C(CSc1ccccc1F)Nc1cccc(Cl)c1	3473683	DHPCSGFVBNQZEW-UHFFFAOYSA-N	295.766	4.210	0	40	CIAB	
C(=C\c1cc[n+](CCc2ccccc2)cc1)\c1ccccc1	5046166	AYNFBGTXKICEGT-QXMHVHEDSA-N	286.398	4.387	0	40	CIAB	
c1nc(NC2CCCC2)c2c3c(sc2n1)CCCCC3	6784317	TZCFGVZRTLFNMJ-UHFFFAOYSA-N	287.432	4.315	0	40	CIAB	
C[C@H](NC1CCCCCC1)C(=O)c1c[nH]c2ccccc12	7043324	WPHLOCJIEYNWFY-ZDUSSCGKSA-N	284.403	4.052	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](c2cccs2)C(C)C)cc1C	7078233	BGUOVYYIGFKLOT-MRXNPFEDSA-N	287.428	4.492	0	40	CIAB	
Cc1nc2sccn2c1/C=C/c1nc2ccccc2s1	7738662	VLRUFZZLTIWQAU-VOTSOKGWSA-N	297.408	4.484	0	40	CIAB	
C[C@H](Nc1ncnc2sccc12)c1ccc(F)cc1	8063266	OESXPPFFSZLOTI-VIFPVBQESA-N	273.336	4.004	0	40	CIAB	
CCCCN1C(=O)c2ccccc2[C@H]1Nc1ccccc1	9246952	GPZFKAQBJZTTCM-KRWDZBQOSA-N	280.371	4.053	0	40	CIAB	
CC[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	15442985	MBQJJEHEDHLDBO-VIFPVBQESA-N	272.188	4.168	0	40	CIAB	
Fc1ccc(NC(=S)Nc2ccc(F)cc2Cl)cc1	16221495	FCNCVYHVUFLHNS-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
CCc1cc2c(Nc3ccccc3C)ncnc2s1	19887480	RREJGNDTOFRIJF-UHFFFAOYSA-N	269.373	4.306	0	40	CIAB	
CCSc1ccccc1NC(=O)c1cccc(C)c1	20459803	ULYVSNSZTIDXMY-UHFFFAOYSA-N	271.385	4.359	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccc3oc(C)nc3c2)C1(C)C	22008154	YDNDILHVRDAFEX-CZUORRHYSA-N	298.386	4.313	0	40	CIAB	
O=C(Nc1cccc(C(F)(F)F)c1)c1ccsc1	22391449	ITCCQNJFHZSADG-UHFFFAOYSA-N	271.263	4.019	0	40	CIAB	
COC(=O)c1ccccc1-c1ncc(-c2ccc(C)cc2)o1	36874438	MOZBNFKTXHCWST-UHFFFAOYSA-N	293.322	4.104	0	40	CIAB	
Cc1cc(N)c2oc(-c3ccc(Cl)cc3)nc2c1	41569170	BSUAQVRIHYZXJZ-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
O=C(Nc1ccccc1F)N(Cc1ccsc1)C1CC1	44446750	XDJDLUKLCIGEAZ-UHFFFAOYSA-N	290.363	4.084	0	40	CIAB	
O[C@H](c1cccc(Cl)c1)c1ccccc1Br	44568667	KLRAZLFGXCVGCJ-CYBMUJFWSA-N	297.579	4.184	0	40	CIAB	
Clc1cc(Cl)c2c(c1)CN(C1CCCCC1)CO2	90484643	KEGTWUUHCSLGHJ-UHFFFAOYSA-N	286.202	4.478	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)cc1Cl	102381107	URMVEZYCLZHSGE-GYSYKLTISA-N	294.851	4.123	0	40	CIAB	
Cc1cccc(C(=O)Cc2cccs2)c1Cl	129116464	RCVODMFJPMZLFX-UHFFFAOYSA-N	250.750	4.135	0	40	CIAB	
CCCCC[C@H](O)/C=C/C=C\C/C=C/CCCC(=O)O	256078885	KUKJHGXXZWHSBG-CNOWLRNUSA-N	280.408	4.241	0	40	CIAB	
CCOC(=O)c1ccc(C(=O)C[C@H](C)CC(C)(C)C)o1	575361976	XDMOWDJHYRBCGS-NSHDSACASA-N	280.364	4.101	0	40	CIAB	
FC(F)Sc1c[nH]c2c(Br)cccc12	1848351065	KOHRMPIIVRBMPV-UHFFFAOYSA-N	278.121	4.245	0	40	CIAB	
FC(F)(F)[C@@H](Cc1ccccc1)OCc1ccccc1	165412	MGLKRANNJCKOGD-OAHLLOKOSA-N	280.289	4.377	0	40	CIAB	
CC(C)=CCCC1=NN(C=O)[C@](C)(CCC=C(C)C)C1	238582	XCJIPKCPRKVCIN-QGZVFWFLSA-N	276.424	4.456	0	40	CIAB	biogenic
CCCSc1ncnc2sc3c(c12)CC[C@@H](C)C3	1778573	RUNCKKNWGXUZGZ-SECBINFHSA-N	278.446	4.318	0	40	CIAB	
O=Cc1cc(COc2cccc(C(F)(F)F)c2)cs1	2554653	UPOWKJAYPXUOBR-UHFFFAOYSA-N	286.274	4.158	0	40	CIAB	
Cc1ccc([C@H]2NCCc3c2[nH]c2ccc(C)cc32)cc1	3736420	MKXIPSOZLXGOFM-GOSISDBHSA-N	276.383	4.020	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)[C@H]1C[C@H]2CC[C@@H]1C2	4113320	VQRWDUMGQKOVHE-TUAOUCFPSA-N	263.768	4.023	0	40	CIAB	
CCc1ccc(CNC2C3CC4CC(C3)CC2C4)cc1	4657399	RZYOTHFJIPZTDZ-UHFFFAOYSA-N	269.432	4.163	0	40	CIAB	
CC(=O)O[C@]1(C)CC[C@]23C[C@H]1C(C)(C)[C@H]2CC[C@@H]3C	4705579	HQKQRXZEXPXXIG-OPSGJAGASA-N	264.409	4.181	0	40	CIAB	in-man
CCCCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1	5584831	UFIHGVAJACRLJV-UHFFFAOYSA-N	295.342	4.019	0	40	CIAB	
CC[C@H](NC(=S)Nc1ccc(F)cc1)c1ccccc1	7074041	BRPASJAZEDUQFP-HNNXBMFYSA-N	288.391	4.263	0	40	CIAB	
CC(=O)Nc1cccc(C(=O)Nc2ccccc2C(C)C)c1	9256820	ODLBQQHGWZFACU-UHFFFAOYSA-N	296.370	4.021	0	40	CIAB	
CC(C)[C@H](CCN(C)[C@@H]1CCOC(C)(C)C1)c1ccco1	9547923	PDBCXBRKTNIGCU-CVEARBPZSA-N	293.451	4.299	0	40	CIAB	
Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCC2)c1	10221328	AGANOXTUWQGIKR-UHFFFAOYSA-N	293.410	4.155	0	40	CIAB	
O=C(Nc1nc(-c2cccc3ccccc23)cs1)C1CC1	13549007	ZUSNTKVLDVVJJT-UHFFFAOYSA-N	294.379	4.312	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1C(=S)Nc1ccc(Cl)cc1	13826631	JPZBWHJKHSZIBM-PHIMTYICSA-N	282.840	4.300	0	40	CIAB	
Cc1ccc(NC(=O)NCCC2=CCCCC2)cc1	18175126	FRZMEPOBFOLTAO-UHFFFAOYSA-N	258.365	4.007	0	40	CIAB	
CC[C@H](CNC(=O)Nc1cccc(C)c1)c1ccccc1	18181943	GBOGNMFULSJCKD-OAHLLOKOSA-N	282.387	4.310	0	40	CIAB	
O=C(Nc1cccc(O)c1)Nc1cccc2ccccc12	19015521	PYWKHMZQEOKLNQ-UHFFFAOYSA-N	278.311	4.189	0	40	CIAB	
Cc1ccccc1[C@H]1CCCN1c1nc2ccccc2o1	40153855	VNHCXLQOQAQGTE-MRXNPFEDSA-N	278.355	4.478	0	40	CIAB	
O=C(Nc1ccccc1)Nc1cccc(Cl)c1F	51354118	AUYSBULNSBEBFF-UHFFFAOYSA-N	264.687	4.123	0	40	CIAB	
Cc1noc(C)c1CN(C)[C@@H](C)c1ccccc1Cl	52163003	UXSGZOGNJAGHKL-NSHDSACASA-N	278.783	4.138	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)c1ccc2ccccc2n1	69664545	OIILJGINEQAIHW-UHFFFAOYSA-N	284.403	4.179	0	40	CIAB	
Cc1ccccc1C[S@@](=O)[C@H](C)c1ccc(F)cc1	78555982	PPZHNZUZEZGCNM-YJYMSZOUSA-N	276.376	4.144	0	40	CIAB	
CCCC(CCC)N(C)Cc1c(C)nc2sccn12	95457086	GPJAENZQZFBGPS-UHFFFAOYSA-N	279.453	4.105	0	40	CIAB	
Fc1ccc(COc2ccc(Br)cc2F)cc1	95915354	YEJHEFYTXMRTBF-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)c1ccc3cc[nH]c3c1)C2	107333075	ZMNDFIJFVYGVEO-QOKNQOGYSA-N	296.414	4.113	0	40	CIAB	
NCc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1	216763409	YVZLMZXWQUNAMY-UHFFFAOYSA-N	274.323	4.107	0	40	CIAB	
COc1ccc(-c2cc3ccccc3oc2=O)cc1Cl	216939460	FZMDLLCHDGIZAH-UHFFFAOYSA-N	286.714	4.122	0	40	CIAB	
CC[C@H](C)N[C@H](C)c1ccccc1OC1CCCC1	225160109	PGIZRHHLWFSQAS-UONOGXRCSA-N	261.409	4.457	0	40	CIAB	
CN1CC=C(c2nc3cc(-c4ccccc4)ccc3o2)CC1	226250043	CQSIPIDCZYCXNL-UHFFFAOYSA-N	290.366	4.214	0	40	CIAB	
CC(C)(C)c1cc(CO)c2cccc(C(F)(F)F)c2n1	685936818	AZAWIKNHEWFJJF-UHFFFAOYSA-N	283.293	4.043	0	40	CIAB	
Fc1ccc([C@@H]2CCCNc3cc(F)ccc32)cc1	347545	RUPZWPDUIMGBAS-AWEZNQCLSA-N	259.299	4.302	0	40	CIAB	
C[C@@H](Cc1ccccc1Sc1ccccc1O)N(C)C	347797	IYZPSKNKXWSFJB-ZDUSSCGKSA-N	287.428	4.036	0	40	CIAB	
CCN1C(=O)N(c2ccc(Cl)cc2)C(C)=CC1(C)C	495021	LXJZXMNXOKMEGK-UHFFFAOYSA-N	278.783	4.284	0	40	CIAB	
CC(C)N(C(=O)SC/C(Cl)=C/Cl)C(C)C	1850877	SPANOECCGNXGNR-UITAMQMPSA-N	270.225	4.277	0	40	CIAB	in-vitro
O=C(CSc1nccc2ccccc12)c1ccccc1	2699454	GFGKLSCINXIHNH-UHFFFAOYSA-N	279.364	4.210	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2ccc3ccccc3n2)c1	3428387	VQQQTTKPKNHMMQ-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
O=C(/C=C/c1ccc(F)cc1)Nc1ccc(F)c(Cl)c1	3565864	SGKKMDMQIIKPMB-FPYGCLRLSA-N	293.700	4.270	0	40	CIAB	
O=C(CNc1ccccc1)Nc1ccc(Cl)c(Cl)c1	6045599	PZELQMBIQYXTNZ-UHFFFAOYSA-N	295.169	4.044	0	40	CIAB	
CCc1ccc2nc(NC(=O)C[C@@H]3C=CCC3)sc2c1	6937944	LCXUPHGVLCWBSB-GFCCVEGCSA-N	286.400	4.154	0	40	CIAB	
C[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1cccs1	8133168	GHKINOHTNJSURW-LBPRGKRZSA-N	285.412	4.118	0	40	CIAB	
Cc1cccc2sc(NC(=O)c3ccc(Cl)o3)nc12	13011705	RTZGETIEQBYQSN-UHFFFAOYSA-N	292.747	4.103	0	40	CIAB	
CCc1ccccc1NC(=S)Nc1ccc(N(C)C)cc1	13798686	OXABQSJHWCJUEM-UHFFFAOYSA-N	299.443	4.124	0	40	CIAB	
C[C@H]1CCC[C@H](C)N1C(=O)Nc1ccc(Cl)cc1F	20569811	HNXPZZRYXPKYOJ-UWVGGRQHSA-N	284.762	4.274	0	40	CIAB	
Cc1ccc([C@H](C)N[C@@H](C)CCc2ccco2)cc1	21797746	SOZJHSAGRRZPDQ-GJZGRUSLSA-N	257.377	4.260	0	40	CIAB	
CN(C)CC/C=C1/c2ccccc2C=Cc2ccc(O)cc21	22060518	UHLPYBQGKLHIFK-UWVJOHFNSA-N	291.394	4.259	0	40	CIAB	in-vitro
Cc1cc(C(=O)COc2ccc(Cl)cc2Cl)c(C)[nH]1	22414626	BLQAKTKROANYNC-UHFFFAOYSA-N	298.169	4.200	0	40	CIAB	
CC[C@H](C)C1(C)COC([C@H]2CCC(C)=C[C@@H]2C)OC1	34998518	DASQRZJTRKBKPP-OLGJIQAVSA-N	266.425	4.404	0	40	CIAB	
CC[C@H](C)N(C)C(=O)Nc1ccc(Cl)c(Cl)c1	40150083	JROGHVIZFQGWRG-QMMMGPOBSA-N	275.179	4.256	0	40	CIAB	
c1ccc(Cc2ccc(OCC[C@@H]3CCCNC3)cc2)cc1	42773279	WDQVIUHVZWNXLN-IBGZPJMESA-N	295.426	4.046	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N[C@H]1CCC[C@H](C)C1	43155884	OUGBECSLSFLYIT-WFASDCNBSA-N	274.408	4.258	0	40	CIAB	
O[C@@H](c1ccccc1Br)C1CCCCC1	43560636	PQZAVEMXCOKGKA-CYBMUJFWSA-N	269.182	4.063	0	40	CIAB	
O=[S@](Cc1ccccc1)Cc1cccc(C(F)(F)F)c1	58328660	SSZQMFDEICNWHI-FQEVSTJZSA-N	298.329	4.154	0	40	CIAB	
Clc1ccc2nc(Cl)c(Br)cc2c1	95098156	QRSSQWNLNBWWFT-UHFFFAOYSA-N	276.948	4.304	0	40	CIAB	
Fc1ccc(SCc2ccccc2F)cc1F	95733576	LVLYCLJVZRCSPR-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
CCOC(=O)CCCCOc1ccc(Cl)c(Cl)c1	95734157	QCSMTJTWGAJZPT-UHFFFAOYSA-N	291.174	4.106	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2cccc(OC(C)C)c2)c1	225663442	ONENMUVODFZNME-UHFFFAOYSA-N	283.371	4.343	0	40	CIAB	
Cc1cc(C)c(C)c(C(=O)C(F)(F)Br)c1C	382681106	BCBIFXLCGZQEHC-UHFFFAOYSA-N	291.135	4.091	0	40	CIAB	
CC1(C)C[C@H]2C[C@@](C)(CN2Cc2ccc(Cl)nc2)C1	394167781	DKDLCOYSYINIET-XJKSGUPXSA-N	278.827	4.136	0	40	CIAB	
O=C(O)c1cc(F)cc(-c2csc(C(F)F)c2)c1	575629033	IPDMJEBACLOWKF-UHFFFAOYSA-N	272.247	4.190	0	40	CIAB	
Cc1nc(Nc2cccc(Cl)c2)cc(C(F)F)n1	1888881960	ZJSWWOIQXWGEIZ-UHFFFAOYSA-N	269.682	4.120	0	40	CIAB	
O=C(Nc1cccc2ccccc12)c1cccs1	58331	AKWLMJIIXUBZSM-UHFFFAOYSA-N	253.326	4.154	0	40	CIAB	
Cc1ccc2oc(=O)cc(/C=C/c3ccccc3)c2c1	1017930	ZYMGZIUVFWQUPL-CMDGGOBGSA-N	262.308	4.272	0	40	CIAB	
COc1ccccc1CCC(=O)c1cc(C)ccc1C	2516463	IVFYDWQLEKAJTE-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
CCCc1cc(-c2n[nH]c(=S)n2CCC)cs1	2569131	QAIPNROHLSYNDJ-UHFFFAOYSA-N	267.423	4.032	0	40	CIAB	
CCOC(=O)CCCC(=O)c1ccccc1-c1ccccc1	2580581	QDSUJBWRKIZMKX-UHFFFAOYSA-N	296.366	4.270	0	40	CIAB	
CCSc1nc(-c2cccs2)nc2ccccc12	3450431	QMRYDOMXODZXHP-UHFFFAOYSA-N	272.398	4.470	0	40	CIAB	
CCSc1cc(C)nc2c(-c3ccccc3)c(C)nn12	5556624	YLSIOLXFUKXRGZ-UHFFFAOYSA-N	283.400	4.125	0	40	CIAB	
O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccn1	5578004	XFPCYFKZKFLIGH-UHFFFAOYSA-N	290.322	4.126	0	40	CIAB	
Cc1ccc(Cl)c(NC(=O)C(C)(C)C)c1Cl	6814173	GRNHBKMLIKRLSY-UHFFFAOYSA-N	260.164	4.286	0	40	CIAB	
CCOc1c(Cl)cc(Cl)cc1CN[C@@H](C)CC	8326684	OFTWSJKAWNCCOP-VIFPVBQESA-N	276.207	4.280	0	40	CIAB	
Clc1cccc(-c2nc(-c3ccccc3)no2)c1	13921160	NMPGLTMYFKGEIU-UHFFFAOYSA-N	256.692	4.057	0	40	CIAB	
CC(C)(C)[C@H]1CCc2sc(-c3nnc(S)o3)cc2C1	14093430	ZMWOXKQOHSLHPH-VIFPVBQESA-N	294.445	4.238	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1	14396893	HIHVYNBFBUFUGJ-KGLIPLIRSA-N	291.435	4.056	0	40	CIAB	
O=C(NC1CCCCC1)O[C@H]1CC[C@H]2CCCC[C@@H]2C1	16137851	HSTBSBDUGZHKMC-FMKPAKJESA-N	279.424	4.404	0	40	CIAB	
CC[C@@]12CCC3=C(Cc4cc(OC)ccc43)C1=CCC2=O	16611492	NWYLVXWQZOVTBS-LJQANCHMSA-N	280.367	4.094	0	40	CIAB	
O=C(O)/C=C/c1ccc(-c2ccc(Cl)cc2)cc1	17013603	AZQVAMURVZRSHY-XCVCLJGOSA-N	258.704	4.105	0	40	CIAB	
Nc1cccn2cc(-c3ccc(-c4ccccc4)cc3)nc12	19733916	ANVBCCAZVFPEDF-UHFFFAOYSA-N	285.350	4.251	0	40	CIAB	
C[C@H]1Cc2ccccc2N1C(=O)c1cc2ccccc2s1	23298857	GKVQNKQZGHTKFB-LBPRGKRZSA-N	293.391	4.493	0	40	CIAB	
c1ccc(-c2cnc3sc4ccccc4n23)cc1	28527006	GWMLKFNEDOZYAY-UHFFFAOYSA-N	250.326	4.216	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)c2cc(F)ccc2F)cc1	36940286	HVMXXYKSUTVIGJ-UHFFFAOYSA-N	274.310	4.493	0	40	CIAB	
Cc1ccc(C(=O)c2c[nH]c3cc(Cl)ccc23)cc1	36947568	AYQKREOPHZXUQI-UHFFFAOYSA-N	269.731	4.361	0	40	CIAB	
Cc1ccc(-c2nc3c(C)cccc3s2)cc1N	45946653	SWTWXJJBNIQUHN-UHFFFAOYSA-N	254.358	4.162	0	40	CIAB	
Cc1ncccc1[C@@H]1CCCCN1Cc1ccccc1	72211314	LXCCIPDKAWASAR-SFHVURJKSA-N	266.388	4.117	0	40	CIAB	
CCN1CCCC[C@H]1c1ccc(N(C(C)C)C(C)C)nc1	72212973	FXRCDDJNEHOWND-KRWDZBQOSA-N	289.467	4.252	0	40	CIAB	
CCCNc1ccc([C@@H]2CCCN2Cc2ccccc2)cn1	72213183	SNEZCSNHHJPNNR-SFHVURJKSA-N	295.430	4.241	0	40	CIAB	
CCN1CCC[C@@H]1c1ccc(SC(C)(C)C)nc1	72217352	BDCHRZCUVIALPN-CYBMUJFWSA-N	264.438	4.129	0	40	CIAB	
Cc1cc(C)c(C(=O)N[C@H](C)CCc2ccccc2)cc1C	225648141	NRJOOFXADUSEGR-QGZVFWFLSA-N	295.426	4.363	0	40	CIAB	
C[C@H](N[C@H]1CC[C@H](C)CC1)c1cnn(Cc2ccccc2)c1	539069693	SAUJCMMYFFCCLV-BXWFABGCSA-N	297.446	4.161	0	40	CIAB	
O=C(Cc1ccccc1)c1ccc(OC(F)(F)F)c(F)c1	575360532	JJDWVMLTIXTGIB-UHFFFAOYSA-N	298.235	4.150	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccccc2C(C)C)cc1	128549	OTLVZIGZYPNASB-UHFFFAOYSA-N	253.345	4.371	0	40	CIAB	
Cc1cccc(NC(=O)c2cc(C)nc3ccccc23)c1	411502	JLPHXPGBEPDDRB-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=O)c1ccc2c(c1)OCO2	568346	UJAVQDKPSPTXOX-GFCCVEGCSA-N	297.354	4.181	0	40	CIAB	
OCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	1038815	BUTXAZSPKFJGIA-UHFFFAOYSA-N	283.154	4.065	0	40	CIAB	
CCN(CC)C[C@@H](c1ccccc1)[C@](C)(O)c1ccccc1	1671255	GCIBOJXSMDTOSE-VQTJNVASSA-N	297.442	4.020	0	40	CIAB	
CC(=O)c1c(-c2ccccc2)cc2ccccc2c1O	3847974	OSKBFVLSCGPOJM-UHFFFAOYSA-N	262.308	4.415	0	40	CIAB	biogenic
C[C@H](NC(=O)Nc1c[nH]c2ccccc12)c1ccccc1	5299890	CDOWGOVNEAROPH-LBPRGKRZSA-N	279.343	4.051	0	40	CIAB	
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Sc1ccccc1)C2=O	5727875	BIELMGJZFZYMNU-XPKDYRNWSA-N	260.402	4.173	0	40	CIAB	
CCCCOc1ccc([C@H](N)Cc2ccccc2)cc1	5973720	OWTKYQHYXVQKGV-GOSISDBHSA-N	269.388	4.108	0	40	CIAB	
CC1=Nc2c(-c3ccc(F)cc3)c(C)nn2C(C)(C)C1	8570215	XURGHQBBTQVWFE-UHFFFAOYSA-N	271.339	4.229	0	40	CIAB	
Cc1sc(-c2c(Cl)cccc2Cl)nc1C(=O)O	11767366	DGLJJJYNURZCTO-UHFFFAOYSA-N	288.155	4.124	0	40	CIAB	
CN(C)CC(C)(C)[C@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@H]21	12658006	HCPHZQAJVVJZLU-TVFCKZIOSA-N	291.479	4.258	0	40	CIAB	
Cc1ccsc1/C=C/C(=O)Nc1cccc2cccnc12	14095751	CJJPAFYJYCDNAI-BQYQJAHWSA-N	294.379	4.257	0	40	CIAB	
O=C(C[C@@H]1C=CCC1)N[C@H](c1cccs1)C1CCCC1	32396934	KSUYXFLITQDHRE-DYVFJYSZSA-N	289.444	4.452	0	40	CIAB	
O=C(c1ccc(F)c(F)c1)c1cccc2ccccc12	37357812	CKDSJFBWKMRRLY-UHFFFAOYSA-N	268.262	4.349	0	40	CIAB	
O[C@H](c1cccc(Cl)c1)c1ccccc1Cl	38078393	JYOCLXGPKHQPFD-CYBMUJFWSA-N	253.128	4.075	0	40	CIAB	in-vitro
C[C@H]1CCCCN1C(=O)Nc1ccc(C(F)(F)F)cc1	40097899	MQULVYQZDJMBDK-JTQLQIEISA-N	286.297	4.112	0	40	CIAB	
CCc1ccc(NC(=O)NC2CCCCCC2)cc1	44845365	LNCVAZHSOLUKOT-UHFFFAOYSA-N	260.381	4.093	0	40	CIAB	
CSCc1nnc(S[C@H]2CCCc3ccccc32)o1	58987346	JGXIHPKMBBEHIG-LBPRGKRZSA-N	292.429	4.102	0	40	CIAB	
O=C(O)c1ccc(-c2ccc(Cl)c(Cl)c2)c(F)c1	65331662	JCXUKUPCWFNOPY-UHFFFAOYSA-N	285.101	4.498	0	40	CIAB	in-vitro
CC1=Cc2ccccc2[C@H]2N1C(=C(C)C)C(=O)OC2(C)C	71789346	RMEFQHUJJRVKFY-MRXNPFEDSA-N	283.371	4.033	0	40	CIAB	
CC[C@H](/C=C/C1=C(C)CCCC1(C)C)OC(C)=O	95864873	ZFLGHRQDYOPHNY-ATWMFIQVSA-N	250.382	4.411	0	40	CIAB	
CC(C)Sc1ccccc1C(=O)NCC1CCCCC1	104709702	QMIHWLXRRXUTGU-UHFFFAOYSA-N	291.460	4.497	0	40	CIAB	
CCNc1cc(C)c2oc(-c3ccccc3)nc2c1	226282325	GTJQHKXJVKEEAF-UHFFFAOYSA-N	252.317	4.235	0	40	CIAB	
Cn1c(-c2ccc(-c3ccc(Cl)cc3)o2)n[nH]c1=S	228927981	GVIAJXZJPDJZJW-UHFFFAOYSA-N	291.763	4.058	0	40	CIAB	
O=C(c1csc2ccccc12)C(F)(F)C(F)(F)F	236202980	LNWYIUHQKSHIFY-UHFFFAOYSA-N	280.217	4.282	0	40	CIAB	
CC(C)Oc1ccccc1[C@H]1CC(=O)c2ccccc2N1	252493471	NCYKOAFMNAOKFL-MRXNPFEDSA-N	281.355	4.213	0	40	CIAB	
COc1cc(/C=C\c2ccc(C)cc2)cc(OC)c1OC	17160	YSJFPRSDNPCGBF-KTKRTIGZSA-N	284.355	4.191	0	40	CIAB	
CCN(CC)C1=NC=CC(c2ccccc2)=C[C@@H]1SC	343271	RCBINDWMUCCWLP-INIZCTEOSA-N	286.444	4.069	0	40	CIAB	
O=C1Nc2ccccc2S[C@@H]1c1ccccc1Cl	1671333	XDKZXDSSDXXIBU-CYBMUJFWSA-N	275.760	4.126	0	40	CIAB	
COc1ccc2cc([C@H]3CCC[C@]3(C)C(=O)O)ccc2c1	1691184	KULGJFWFGLAJQL-AEFFLSMTSA-N	284.355	4.207	0	40	CIAB	
CCCCc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1	2746651	IWRRDRREILHKIB-UHFFFAOYSA-N	297.354	4.010	0	40	CIAB	
CCCCCC(=O)Nc1c2c(nc3ccccc13)CCC2	4811900	WQWCIFIOXZLSHP-UHFFFAOYSA-N	282.387	4.242	0	40	CIAB	
Cc1ccn2c(NC(C)(C)C)c(-c3ccccc3O)nc2c1	4848445	LPDAFXFTAFWAEE-UHFFFAOYSA-N	295.386	4.226	0	40	CIAB	
O=C(N[C@@H]1CCCc2ccccc21)c1ccc(Cl)cc1	5442867	YSQACMLXMBOGCO-MRXNPFEDSA-N	285.774	4.147	0	40	CIAB	
CCc1nnc(SCc2ccc(Cl)cc2Cl)o1	6419373	PMBDMLSZJFCYIC-UHFFFAOYSA-N	289.187	4.231	0	40	CIAB	
CCC[C@H](C)NC(=S)Nc1cccc(C(F)(F)F)c1	6629746	OSLYBHJMZBKTSS-VIFPVBQESA-N	290.354	4.180	0	40	CIAB	
Cc1nc(NCCc2ccccc2)cc(-c2ccccc2)n1	12016434	FHKNQUVJJPLTCC-UHFFFAOYSA-N	289.382	4.107	0	40	CIAB	
Cc1ccc(CSc2nnc(Cc3ccccc3)o2)cc1	12249350	ZDRQTJQTMQBZQM-UHFFFAOYSA-N	296.395	4.261	0	40	CIAB	
CC(=O)c1ccc(NCC(=O)c2c(C)cc(C)cc2C)cc1	26441765	MKQGLTMUSSWQHV-UHFFFAOYSA-N	295.382	4.109	0	40	CIAB	
C[C@H](N)c1ccc(-c2ccc(C(F)(F)F)cc2)s1	32629235	LEJCXBQLLXBVIZ-QMMMGPOBSA-N	271.307	4.454	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N1CCC[C@@H](CC)C1	40095897	CHSZQRLFTQSPTJ-CQSZACIVSA-N	274.408	4.211	0	40	CIAB	
Cc1ccc(F)c(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1	40099201	YQUPEJYOTKBUOV-UONOGXRCSA-N	290.382	4.178	0	40	CIAB	
COc1ccc2cc(C(=O)c3ccc(C)cc3)ccc2c1	49955620	NSZNARYMJLEEAL-UHFFFAOYSA-N	276.335	4.388	0	40	CIAB	
Nc1c(Cl)cccc1Sc1cccc(Cl)c1N	57279574	NBBZVUZNOPNQDY-UHFFFAOYSA-N	285.199	4.309	0	40	CIAB	
CCOC(=O)c1ccc(OCc2ccccc2Cl)cc1	62170304	GNXRRXULHGANSQ-UHFFFAOYSA-N	290.746	4.096	0	40	CIAB	
COc1cccc([C@@H]2SCC(O)=Nc3ccsc32)c1	71282640	BZBDQMXOGKTANB-ZDUSSCGKSA-N	291.397	4.181	0	40	CIAB	
c1coc(-c2nc(CSC[C@H]3CCCCO3)cs2)c1	79093264	VCASVYAHXPJBJF-GFCCVEGCSA-N	295.429	4.205	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc(Cl)cc2)c1F	84847297	SCEUPUYTFKMMOE-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CNc1nc(-c2ccc3c(c2)c2ccccc2n3C)cs1	96026305	GBCJCEZUWITOBZ-UHFFFAOYSA-N	293.395	4.497	0	40	CIAB	
CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2cc3ccccc3[nH]2)C1	101445816	RPUJVSJHGXHSGV-KUHUBIRLSA-N	296.414	4.209	0	40	CIAB	
CSC(=S)/C(=C\Nc1ccccn1)c1ccccc1	104266791	UDZJYPSLNRXERD-QBFSEMIESA-N	286.425	4.225	0	40	CIAB	
CC(C)[C@H]1Cc2c(cccc2-c2ccccc2)C1=O	147867563	DKYAMPFHZOXPBD-MRXNPFEDSA-N	250.341	4.365	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)[C@H](C)Oc1ccccc1C	224413908	OYIXMGAQEGFKEE-JKSUJKDBSA-N	291.435	4.095	0	40	CIAB	
CCc1[nH]c2ccc(OC(F)(F)F)cc2c(=O)c1C(C)C	685938284	ORVDUNGGFJVNEA-UHFFFAOYSA-N	299.292	4.113	0	40	CIAB	
CC1(C)OC(=O)Nc2ccc(-c3cccc(F)c3)cc21	8885	RRSKDZKYPQSTFG-UHFFFAOYSA-N	271.291	4.290	0	40	CIAB	
COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3[C@H]1CC=C(C)CC1	386495	CBURKUOQISWBOD-SCLBCKFNSA-N	296.414	4.110	0	40	CIAB	biogenic
O=C(Oc1cc(-c2ccccc2)no1)c1ccc(Cl)cc1	1386452	BEDFEBBLOOQEJI-UHFFFAOYSA-N	299.713	4.214	0	40	CIAB	
CCCC(=O)Nc1ccc(O)c2c1[C@@H]1CCCCC[C@@H]21	1634611	LWCHKQVAKNOFOB-VXGBXAGGSA-N	273.376	4.276	0	40	CIAB	
CCC(C)(C)C(=O)c1cccc(Br)c1	2514188	ZITYTODTASZTSC-UHFFFAOYSA-N	255.155	4.068	0	40	CIAB	
Cc1ccccc1C(=O)c1ccc(CN2CCCCC2)cc1	2514490	WMDRKNUTYFYMGJ-UHFFFAOYSA-N	293.410	4.212	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@@H](C)Oc2cccc(C)c2)c1	2762703	CJOLCRKAUBFJOO-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
Cc1nc(NCc2ccco2)sc1-c1ccccc1	3325108	BIHASLVMDAMEMB-UHFFFAOYSA-N	270.357	4.324	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)Cc1coc2ccc3ccccc3c12	7803960	NLBLPIXMASHCOR-CYBMUJFWSA-N	295.382	4.289	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=S)Nc2ccc(F)cc2)cc1	13816092	IYSTWFZARJSPLU-GFCCVEGCSA-N	288.391	4.182	0	40	CIAB	
C[C@H]1CCCC[C@H]1NC(=O)CCCc1c[nH]c2ccccc12	21875410	PZPBHZDNVYWHPN-WMLDXEAASA-N	298.430	4.186	0	40	CIAB	
C[C@@H]1[C@@H](c2ccccc2)O[C@H](c2ccc(Cl)cc2)N1C	35131858	ZUOVESJYKJYWRI-OAUYIBNBSA-N	287.790	4.430	0	40	CIAB	
Clc1cccc2sc(NCc3ccco3)nc12	36657578	MZQQWAVWLSFHLL-UHFFFAOYSA-N	264.737	4.155	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccc(Cl)c(Cl)c2)s1	40242145	OJBNSDGUSMOPMX-LBPRGKRZSA-N	273.184	4.445	0	40	CIAB	
Cc1ccc(CCC(=O)c2cccc(Cl)c2)cc1	43212033	FHHMZBDHVRXVII-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
CCOc1ccc([C@H]2CCCCN2Cc2ccccc2)cn1	72211806	CUDDBBQLJZJIOU-GOSISDBHSA-N	296.414	4.208	0	40	CIAB	
Cc1cc([C@H]2CCCCN2CC(C)C)cnc1Cl	72217803	MQOBRNQCYGZBCR-CQSZACIVSA-N	266.816	4.226	0	40	CIAB	
Brc1cccc(-n2ccnc2-c2ccccc2)c1	95915565	FGPCEZYPTJDBCX-UHFFFAOYSA-N	299.171	4.302	0	40	CIAB	
Cc1cc(F)cc(NC(=O)c2cccc3c2CCCC3)c1	96171274	MJXCKDHWXLNNIT-UHFFFAOYSA-N	283.346	4.265	0	40	CIAB	
FC(F)(F)C[C@@H]1C2C[C@]3(F)CC1(F)C[C@@](F)(C2)C3	104954297	JCHUQDNUCDDHKT-MOUVCFIVSA-N	272.232	4.287	0	40	CIAB	
Fc1cc(Br)cc(OC2CCCCC2)c1F	219893136	AJTGQMWKUCIBHD-UHFFFAOYSA-N	291.135	4.439	0	40	CIAB	
CC(C)[C@H](C(=O)O)N1c2ccc(F)cc2[C@@H](C)CC1(C)C	223210230	KCYPUTQHUTWGCA-XHDPSFHLSA-N	293.382	4.027	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)CCCC3)cc1	225629760	DGQHQBDXIJJQIR-OAHLLOKOSA-N	293.410	4.365	0	40	CIAB	
CCCCC[C@@](C)(OCC)C(=O)Nc1ccc(OC)cc1	225701871	BYIKHZTZFFDIHH-QGZVFWFLSA-N	293.407	4.009	0	40	CIAB	
Cc1c(Cl)cccc1-c1nc2cc(N)ccc2o1	226248374	UNDGGEULHMCIEW-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
O=C(CCC(=O)c1cccs1)c1cccc(Cl)c1	253616242	AHZYIVJJLQXCCN-UHFFFAOYSA-N	278.760	4.247	0	40	CIAB	
O=C(NCCSC1CCCCC1)c1ccccc1Cl	409026374	NFTZMOZDZSGPNR-UHFFFAOYSA-N	297.851	4.136	0	40	CIAB	
Cc1c(C(=O)Cc2ccccc2)cccc1C(F)(F)F	575361092	QMQUIGFFMIEXKW-UHFFFAOYSA-N	278.273	4.439	0	40	CIAB	
CSc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(=C2CC2)C3)cc1	670624997	KKOXIOKRVMVFNF-HOTGVXAUSA-N	299.439	4.266	0	40	CIAB	
CCC1(CC)O[C@H](c2ccccn2)Nc2ccccc21	54142	WAXSXXYZPQCDPI-MRXNPFEDSA-N	268.360	4.238	0	40	CIAB	
CC(C)C[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl	364144	WMUPTCQOSMWSPA-SECBINFHSA-N	274.191	4.158	0	40	CIAB	
Fc1cccc(F)c1Nc1ncnc2cc(Cl)ccc12	1387062	ZSPASXIKRLFCDO-UHFFFAOYSA-N	291.688	4.305	0	40	CIAB	
CCOc1ccccc1-c1nc2ccccc2s1	1665331	HZZMUHABLZJHFB-UHFFFAOYSA-N	255.342	4.362	0	40	CIAB	
CC(C)(O)CC(C)(c1ccccc1)c1ccccc1	1716964	UVNKJZQOLXCZGH-UHFFFAOYSA-N	254.373	4.154	0	40	CIAB	
Fc1ccccc1CNc1ncnc2c1oc1ccccc12	3284085	KLBUOBRATCRAPZ-UHFFFAOYSA-N	293.301	4.127	0	40	CIAB	
CC(C)(C)c1ccc(CSc2nnc3ccccn23)cc1	3369064	UAXPIDPDGNATLJ-UHFFFAOYSA-N	297.427	4.319	0	40	CIAB	
Cc1ccc(CNC(=O)c2cc(Cl)cc(Cl)c2)cc1	3554489	COPFKLDOCXFACY-UHFFFAOYSA-N	294.181	4.232	0	40	CIAB	
CCCOc1ccccc1NC(=O)c1cc2ccccc2o1	6330697	RQFKNKPXFLMSDG-UHFFFAOYSA-N	295.338	4.474	0	40	CIAB	
CSc1ccc(CNCc2ccc(C)cc2)cc1	7538195	DCOSPGOKNQTERX-UHFFFAOYSA-N	257.402	4.007	0	40	CIAB	
COc1cccc2cc(C(=O)Nc3cccc(C)c3)oc12	8960589	SIQKVPOWVGRXTB-UHFFFAOYSA-N	281.311	4.002	0	40	CIAB	
Cc1ccc([C@H](C)NC(=S)Nc2ccccc2)cc1	13816041	IVYMGZFTVVUMJF-ZDUSSCGKSA-N	270.401	4.043	0	40	CIAB	
CCOc1ccc(C(=O)N([C@@H](C)CC)[C@H](C)CC)cc1	13882911	HWRLAYKDFWFCPL-OKILXGFUSA-N	277.408	4.125	0	40	CIAB	
Cc1c(N)cccc1NC(=O)c1ccc(C(C)(C)C)cc1	19736278	OHAZJJCRPUVHIA-UHFFFAOYSA-N	282.387	4.127	0	40	CIAB	
C[C@@H](Cc1cccs1)NCc1ccc(Cl)cc1	20268044	ANEQQKLNDYNTER-NSHDSACASA-N	265.809	4.122	0	40	CIAB	
O=C(Nc1cccc(Cl)c1Cl)OCC(F)(F)F	32628744	BJKVDOZNMGQAPG-UHFFFAOYSA-N	288.052	4.104	0	40	CIAB	in-vitro
Cc1ccc([C@@H](O)c2cc(Cl)cc(Cl)c2)s1	40242271	HFGTWLBGTZTQML-LBPRGKRZSA-N	273.184	4.445	0	40	CIAB	
C[C@@H](c1cccnc1)N(C)Cc1ccc2ccccc2c1	58225038	SZBXZILVAAYIGM-HNNXBMFYSA-N	276.383	4.428	0	40	CIAB	
CC(C)c1noc([C@@H](C)N[C@@H](C)c2ccc(Cl)cc2)n1	69444098	MRFNLOVSVRMPOJ-WDEREUQCSA-N	293.798	4.258	0	40	CIAB	
COc1ccc(O[C@@H](C)c2nc3ccc(C)cc3[nH]2)cc1	76555396	RJSUOGMKWSCNKI-LBPRGKRZSA-N	282.343	4.020	0	40	CIAB	
CCCCN(Cc1csc(CC)n1)[C@H](C)CC	95349904	JTKXOQFHSQDTCS-GFCCVEGCSA-N	254.443	4.106	0	40	CIAB	
OC1=C2Nc3ccccc3N=C2O[C@H]1c1ccccc1Cl	103920088	OTMNWYOPKWAJOO-HNNXBMFYSA-N	298.729	4.337	0	40	CIAB	
CC(C)Oc1cccc([C@@H]2CC(=O)c3ccccc3N2)c1	169970558	WURUHRWMGBSIAS-KRWDZBQOSA-N	281.355	4.213	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1ccc(OCCC)cc1	224271589	RJAFVCNMDQUKGY-HNNXBMFYSA-N	291.435	4.422	0	40	CIAB	
COc1ccc(C)cc1NC(=O)c1cc(C)c(C)cc1C	225640848	QNFWAYJSSYEYLP-UHFFFAOYSA-N	283.371	4.181	0	40	CIAB	
CC(C)(C)SC[C@@H]1CCCCN1C(=O)[C@H]1CC=CCC1	390830957	OPOBYQMGRYHRRT-GJZGRUSLSA-N	295.492	4.256	0	40	CIAB	
Clc1ccccc1CSc1nc(-c2ccco2)n[nH]1	409274347	WESHDJSSWUCMOH-UHFFFAOYSA-N	291.763	4.010	0	40	CIAB	
O=C(Sc1ccccc1)c1cc(Cl)cnc1Cl	166677	TWXWZBQMGNXJOX-UHFFFAOYSA-N	284.167	4.321	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)cc1)N1CCCc2ccccc21	1469247	XQJQRXGAJILSRV-FMIVXFBMSA-N	297.785	4.333	0	40	CIAB	
Ic1cccc(Oc2ccccc2)c1	1757454	MFDXSPPOJCTXLY-UHFFFAOYSA-N	296.107	4.084	0	40	CIAB	
CCCC(=O)c1ccc(CP(=O)(OCC)OCC)o1	2327761	UKPAKJAERYMYEG-UHFFFAOYSA-N	288.280	4.029	0	40	CIAB	
Cc1cc(C(=O)OCc2ccccc2F)c2ccccc2n1	2616782	UZBNSOMECDDKLN-UHFFFAOYSA-N	295.313	4.039	0	40	CIAB	
CC[C@@H]1CCCCN1C(=S)Nc1cc(C)cc(C)c1	3273852	DZSNKCYKOGOHHZ-OAHLLOKOSA-N	276.449	4.265	0	40	CIAB	
C[C@@H](C=C(c1ccccc1)c1ccccc1)N(C)C	6020334	QZWMYBWMOFESDA-HNNXBMFYSA-N	251.373	4.068	0	40	CIAB	in-vitro
CCc1ccc(NC(=O)c2ccc(CC)cc2)cc1	6619659	SPNPCTAYWNVYCS-UHFFFAOYSA-N	253.345	4.064	0	40	CIAB	
COc1ccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1	7036993	QXORBMSXUKDJSG-SFHVURJKSA-N	297.398	4.212	0	40	CIAB	
CCCc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1	8159085	FYBMDITZQMEPSS-UHFFFAOYSA-N	292.382	4.302	0	40	CIAB	
Cc1cc(C)c2nc(NC(=O)c3ccccc3)sc2c1	8555690	PKNRUSZZQGAAJC-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
Cc1cccnc1NC(=O)c1cc(-c2ccccc2)cs1	8747482	SQSUERUESHRJOD-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
O=C(NC1CCCCC1)c1ccc2c(c1)-c1ccccc1C2	9364085	APZLDBPJZXJSOL-UHFFFAOYSA-N	291.394	4.320	0	40	CIAB	
Nc1nc(C2(c3ccc(Cl)cc3)CCCC2)cs1	11883976	XPFGLSFZHFEJTJ-UHFFFAOYSA-N	278.808	4.239	0	40	CIAB	
c1ccc2c(CSC3=N[C@H]4CCCC[C@H]4N3)cccc2c1	14196652	KSTUIFLQOLGARF-CALCHBBNSA-N	296.439	4.343	0	40	CIAB	
CCN1C(=O)[C@@H](Cc2cccc(Cl)c2)c2ccccc21	15017975	XACBZMSRFZVNDE-HNNXBMFYSA-N	285.774	4.033	0	40	CIAB	
CC(=O)c1c(F)cccc1O[C@@H](C)c1ccccc1	19871305	QIYGELHVEUXPSB-LBPRGKRZSA-N	258.292	4.168	0	40	CIAB	in-vitro
N[C@@H](Cc1ccc(F)cc1)c1cc(Cl)cc(Cl)c1	38129163	HIKYBGAYURUUEZ-AWEZNQCLSA-N	284.161	4.375	0	40	CIAB	
O=C(N[C@H](c1ccc(F)cc1)C1CCCC1)c1ccoc1	40117486	VMLCNPDTXVJTCO-INIZCTEOSA-N	287.334	4.080	0	40	CIAB	
Cc1cccc(CNC(=S)Nc2cc(C)ccc2C)c1	44385839	GCMPVIAULPCAEQ-UHFFFAOYSA-N	284.428	4.098	0	40	CIAB	
Cc1cc([C@H]2CCCN2Cc2ccccc2)cnc1Cl	72217770	ZRBIABILMSOCCP-MRXNPFEDSA-N	286.806	4.381	0	40	CIAB	
COc1ccc(C)cc1-c1cccc(Br)c1	84197328	ULILAGYGOHEPTP-UHFFFAOYSA-N	277.161	4.433	0	40	CIAB	
Cc1ccc(C)c(-c2nn(Cc3ccccc3)c(N)c2C)c1	199750196	YQJUHQLTCOPROB-UHFFFAOYSA-N	291.398	4.106	0	40	CIAB	
CC(C)(C)c1cccc(C(=O)C(F)(F)Br)c1	382672365	ADGCFBXWIRETLJ-UHFFFAOYSA-N	291.135	4.155	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1	408705313	BXLYHOOJDYQNJJ-STQMWFEESA-N	297.826	4.029	0	40	CIAB	
Clc1ccc2oc(N3CCc4sccc4C3)nc2c1	1889191572	XTJUXRRRDBIFCL-UHFFFAOYSA-N	290.775	4.105	0	40	CIAB	
CC(=O)c1cn(CCOc2ccc(F)cc2)c2ccccc12	807256	GYISCUNHPINNTD-UHFFFAOYSA-N	297.329	4.062	0	40	CIAB	
O=C(/C=C/c1ccccc1)OCc1nc2ccccc2s1	3249517	QTGSIECPXQDTFE-ZHACJKMWSA-N	295.363	4.053	0	40	CIAB	
COC(=O)[C@]1(C)CC[C@H](CCc2ccccc2)C1(C)C	3846215	JOLMEGIGGGABOB-YJBOKZPZSA-N	274.404	4.235	0	40	CIAB	biogenic
Cc1ccc(SCc2cccc(C(=O)O)c2)c(C)c1	3887747	RLTDOPDPXZSEFY-UHFFFAOYSA-N	272.369	4.294	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1	4646416	GYTNLZUCWVWLQY-LZQZEXGQSA-N	293.410	4.284	0	40	CIAB	
CCCCc1nn2cc(-c3ccc(Cl)cc3)nc2s1	5182380	RZZAMTLPAAAKQX-UHFFFAOYSA-N	291.807	4.454	0	40	CIAB	
Cc1cccc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)c1	5474615	VGZXEZVQVOBGEQ-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1	5558356	CCQMROCTVPWJFJ-UHFFFAOYSA-N	295.260	4.146	0	40	CIAB	
CCCCNC(=O)c1sc2cc(C)ccc2c1Cl	6042663	NDWMWQFJKKGDRK-UHFFFAOYSA-N	281.808	4.393	0	40	CIAB	
O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)C1CCC1	6788760	BSNTYNSFJOLENH-UHFFFAOYSA-N	292.791	4.202	0	40	CIAB	
CCCOc1ccc(C(=O)Nc2cccc(OCC)c2)cc1	9816958	WXOVUFMKTDQDEI-UHFFFAOYSA-N	299.370	4.126	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=S)NCC(C)C	13793755	ZMULIOCZRAKAQI-LBPRGKRZSA-N	264.438	4.143	0	40	CIAB	
Cc1ccc(O[C@H](C)CN[C@@H](C)c2ccccc2)cc1	19737853	JOKLUPQCOGAYQO-CVEARBPZSA-N	269.388	4.113	0	40	CIAB	
Cc1ccc(CC(=O)N[C@H](c2ccc(F)cc2)C(C)C)cc1	24136185	QSLGALAYALYFBS-IBGZPJMESA-N	299.389	4.190	0	40	CIAB	
Cc1ccsc1CNC(=O)c1cccc(C(F)(F)F)c1	25678451	WDOWDWFUSFFNLT-UHFFFAOYSA-N	299.317	4.005	0	40	CIAB	
Clc1cc(Cl)c2c(c1)CN(Cc1ccccc1)CO2	31628856	PHHRUTUOPUYURD-UHFFFAOYSA-N	294.181	4.346	0	40	CIAB	
O=C(CCc1ccccc1)c1ccc(Cl)s1	36943073	OJWWLJSGYILDEF-UHFFFAOYSA-N	250.750	4.217	0	40	CIAB	
Fc1ccc(-c2ccc(C(F)(F)F)nc2F)cc1	47204599	LMWFGKFEEKTMES-UHFFFAOYSA-N	259.177	4.046	0	40	CIAB	
CCCC(C)(C)NC(=O)c1cnc(-c2ccccc2)s1	65405958	ODIVTZSXJDWLDC-UHFFFAOYSA-N	288.416	4.119	0	40	CIAB	
O=C(O)[C@@H]1C[C@@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1	70452887	PMXLSEHASFMNPM-DTWKUNHWSA-N	297.137	4.442	0	40	CIAB	
CC(C)(C)N1[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1	72162140	YPGGUVZHSVAUCQ-LGJCEAAXSA-N	279.383	4.093	0	40	CIAB	
O=C(Nc1cccs1)N(CCc1cccs1)C1CC1	75154826	HAAKJZLEPOPVQQ-UHFFFAOYSA-N	292.429	4.049	0	40	CIAB	
CC(C)Sc1ccc([C@@H](C)NCc2ccccn2)cc1	78411678	OVSDSUWUJOOZPK-CQSZACIVSA-N	286.444	4.433	0	40	CIAB	
CCc1ccc(CNc2cc(C)c(NC(C)=O)c(C)c2)o1	89286785	NCTIHSSJJYRXBG-UHFFFAOYSA-N	286.375	4.029	0	40	CIAB	
Fc1cc(F)cc(CSc2cccc(F)c2)c1	95733241	GINJOTVPASFNRM-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
CC[C@H](N[C@@H]1CCCc2ccccc21)c1ccncc1	95968447	IAONISVWSSXNQU-ZWKOTPCHSA-N	266.388	4.200	0	40	CIAB	
CC(C)c1cnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1	98014263	INLPMIBQITVRIP-UHFFFAOYSA-N	299.374	4.093	0	40	CIAB	
CC1=C[C@@H](C)[C@@H]([C@@H]2O[C@@H](C)CC(C)(C)O2)[C@H](C)C1	101138401	LLZPBVFDZAVNIP-UXXRCYHCSA-N	252.398	4.155	0	40	CIAB	
CC(C)c1csc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)n1	105553805	WPQHBVDPMWWRGC-SDDRHHMPSA-N	278.421	4.031	0	40	CIAB	
CC(C)c1ccc(CCCNC(=O)C2CCCC2)cc1	223179525	OKIZXJRRNLEMQU-UHFFFAOYSA-N	273.420	4.049	0	40	CIAB	
CC[C@H](NC(=O)CCc1ccccc1F)c1ccccc1	223509323	LZJBNKRXKMIJOJ-KRWDZBQOSA-N	285.362	4.026	0	40	CIAB	
Cc1ccc(Cl)c(C(=O)Cc2cccs2)c1	309370888	SBANPXDYWODCEY-UHFFFAOYSA-N	250.750	4.135	0	40	CIAB	
CC[C@@H](C(=O)c1cc(F)c(F)c(OC)c1)c1ccccc1	575358129	KPQJGWWONIJUSV-CYBMUJFWSA-N	290.309	4.350	0	40	CIAB	
Cc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1	122206	LAIPDDVIUXSDNH-UHFFFAOYSA-N	269.735	4.335	0	40	CIAB	
Cc1ccc(NC(=O)COc2cc(C)ccc2C(C)C)cc1	509007	SJLUNXQDOSAJAP-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
Cc1ccc(C(=O)NC2CCCCCCC2)c(C)c1	514590	SLDNKEKOGQNYCA-UHFFFAOYSA-N	259.393	4.146	0	40	CIAB	
Cc1noc(C)c1CSc1ccc(Br)cc1	1401002	WBGGTKMKPWSEFN-UHFFFAOYSA-N	298.205	4.346	0	40	CIAB	
C[C@H]1c2ccccc2C[C@H](CCN(C)C)c2ccccc21	1579673	LYMOVRPSPQDFNQ-RDJZCZTQSA-N	279.427	4.430	0	40	CIAB	
O=C(c1ccccc1)N1c2ccccc2C[C@H]2CCCC[C@H]21	1693343	MHMRCFFUKQJNJW-IEBWSBKVSA-N	291.394	4.448	0	40	CIAB	
Fc1c(F)c(F)c(Nc2ccccc2)c(F)c1F	3175878	UKBAEJDBHSDOJU-UHFFFAOYSA-N	259.177	4.126	0	40	CIAB	
Cc1ccc(O)c2c1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]21	4024335	KMBPNGRHBLMCOV-CUYVQJCZSA-N	284.399	4.126	0	40	CIAB	biogenic
C[C@]1(c2cccc3ccccc23)OC(=O)c2ccccc21	4072492	YACSHPRFFGCFKV-LJQANCHMSA-N	274.319	4.274	0	40	CIAB	
CC[C@H]1CCc2sc(C(=O)NCCC(C)C)cc2C1	7652412	GGPCHULKHOXQCT-LBPRGKRZSA-N	279.449	4.039	0	40	CIAB	
Cc1ccccc1NC(=O)CCc1nc2ccccc2s1	8207391	BHAQFPJRQDSRFH-UHFFFAOYSA-N	296.395	4.176	0	40	CIAB	
O=c1c(CCCC2CCCCC2)c(O)[nH]c2ccccc12	11329229	MYEOTJDGYRQIFA-UHFFFAOYSA-N	285.387	4.137	0	40	CIAB	
Cc1ccc(S/C=C\C(=O)Nc2ccccc2)cc1	16982319	CSGJDCWORJRCAW-QXMHVHEDSA-N	269.369	4.240	0	40	CIAB	
CCc1cccc(NC(=O)c2ccc(CC)s2)c1	39980470	YMUVOSQFRZQGHS-UHFFFAOYSA-N	259.374	4.125	0	40	CIAB	
CC(C)c1csc(C(=O)Nc2ccc(F)c(Cl)c2)n1	58130352	AASISKUAGRZHBB-UHFFFAOYSA-N	298.770	4.311	0	40	CIAB	
CCCCN(CCCC)C(=O)CCc1ccccc1	59498373	MJXVWPXKINHDFU-UHFFFAOYSA-N	261.409	4.048	0	40	CIAB	
C[C@@H](NC(=O)CCCc1cccs1)[C@H]1C[C@H]2CC[C@H]1C2	108924775	HDOBXSILQFAEFC-ORIJERBGSA-N	291.460	4.012	0	40	CIAB	
O=C(O)C1(c2cccc(OCc3ccccc3)c2)CCCC1	137535615	AJKXUHOXMDFHMT-UHFFFAOYSA-N	296.366	4.162	0	40	CIAB	
Cc1cc(OC2CCCC2)ccc1Br	157089538	ZCWKFEJIGRRWLX-UHFFFAOYSA-N	255.155	4.079	0	40	CIAB	
Clc1cccc(-c2noc(-c3cccs3)n2)c1	216781288	ZRRRJAPZELGWKE-UHFFFAOYSA-N	262.721	4.119	0	40	CIAB	
CC[C@H](C(=O)OC)N1c2c(C)cccc2[C@@H](C)CC1(C)C	223200377	DLXXBDYPAFBPEM-DZGCQCFKSA-N	289.419	4.039	0	40	CIAB	
CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@@H](C)C(C)C	225218217	KQJYWWLWLFCHCZ-SMDDNHRTSA-N	299.867	4.371	0	40	CIAB	
C[C@@H](Cl)C(=O)c1ccc(C(F)(F)F)cc1Cl	309147860	BZXXLLOJRBFZDZ-RXMQYKEDSA-N	271.065	4.169	0	40	CIAB	
Fc1ccc(Br)c(SC(F)(F)F)c1	604221679	SEEIPDKCMUQTQJ-UHFFFAOYSA-N	275.064	4.200	0	40	CIAB	
Cc1cc(OCc2ccccc2)c(F)cc1Br	1772715902	WYLUVALPHIOZQO-UHFFFAOYSA-N	295.151	4.476	0	40	CIAB	
CCC1(CC)COC(c2ccc(Cl)cc2)OC1	1664957	VKSWJFJWGVQLNI-UHFFFAOYSA-N	254.757	4.192	0	40	CIAB	
c1ccc(C2=NCC[C@H](c3ccccc3)S2)cc1	2044926	LOOYNODPKUMKDX-OAHLLOKOSA-N	253.370	4.311	0	40	CIAB	
O=C(Nc1cc(Cl)ccc1Cl)c1cccs1	3162456	ZKKDUFSGGQYDDM-UHFFFAOYSA-N	272.156	4.307	0	40	CIAB	
C[C@@H](Cc1cccs1)NC(=O)Nc1ccc(Cl)cc1	3211511	ZNFVRFACFLNXFK-JTQLQIEISA-N	294.807	4.154	0	40	CIAB	
Fc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1	3257596	UROOFJSALBQDJA-UHFFFAOYSA-N	256.305	4.098	0	40	CIAB	
CCc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1	3482733	UVWSLKBIUOLWIF-UHFFFAOYSA-N	253.345	4.118	0	40	CIAB	
CCc1ccc(N2Cc3cc(C)c(C)cc3C2)cc1	3634722	BONVJKLWHCRPBY-UHFFFAOYSA-N	251.373	4.386	0	40	CIAB	
c1ccc([C@H]2Nc3ccccc3[C@H]3OCCC[C@H]23)cc1	4450236	NNBCJSIAXXSBNX-KBAYOESNSA-N	265.356	4.321	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1	6789005	IARISENOPWRFOW-UHFFFAOYSA-N	265.356	4.126	0	40	CIAB	
CCC[C@H](C)NC(=O)CCSc1ccc(Cl)cc1	6946096	RRWCBVIHQMZHBT-NSHDSACASA-N	285.840	4.127	0	40	CIAB	
Cc1cc(C)c(NC(=O)NCCc2ccccc2C)c(C)c1	9577666	PBRDRBFKLLFRGA-UHFFFAOYSA-N	296.414	4.284	0	40	CIAB	
Cc1cccc(-c2nnc([C@H](C)Nc3ccc(F)cc3)o2)c1	9603011	GISSMCNOMKQNEA-LBPRGKRZSA-N	297.333	4.357	0	40	CIAB	
CC(C)C(=O)Nc1ccc2oc(Cc3ccccc3)nc2c1	10120048	ZIWUITSFFFZPKJ-UHFFFAOYSA-N	294.354	4.013	0	40	CIAB	
O=C(Nc1cccc(OC2CCCC2)c1)C1CCCC1	12902778	XIFANZWLGSRMLV-UHFFFAOYSA-N	273.376	4.137	0	40	CIAB	
CSc1cccc(NC(=O)c2c(C)noc2C(C)C)c1	13006902	XOIMRZDFMYDHMB-UHFFFAOYSA-N	290.388	4.081	0	40	CIAB	
Cc1cc(NC(=O)c2ccccc2C)c2ccccc2n1	13208097	OFRJRBHNMRZBLJ-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
CCCc1cc([C@@H]2CCCCCN2Cc2ccccn2)no1	19525409	DFGIMGCVPQOLSR-SFHVURJKSA-N	299.418	4.139	0	40	CIAB	
CC[C@H](NC(=O)[C@H](C)Oc1ccccc1C)c1ccccc1	36562681	LWWNCYQKAFXIDZ-RDJZCZTQSA-N	297.398	4.030	0	40	CIAB	
C[C@@H]1CCCC[C@H]1Nc1cccc(N2CCCC2)c1	37775071	GIJMPJBWEKWGAX-RHSMWYFYSA-N	258.409	4.277	0	40	CIAB	in-vitro
CC(C)=C1OC(=O)C(C)(C)[C@@H]2CCc3ccccc3[C@H]12	38337873	BVFXCKPZZJKGKB-CABCVRRESA-N	270.372	4.210	0	40	CIAB	
CCC(C)(C)NC(=O)c1sc(-c2cccs2)nc1C	46539254	OORUNLKNYWHOAS-UHFFFAOYSA-N	294.445	4.098	0	40	CIAB	
Cc1ccc(NCc2ccc(O)c(Br)c2)cc1	57998002	BPHYTQPLXNDAOS-UHFFFAOYSA-N	292.176	4.075	0	40	CIAB	
Fc1ccc(CSc2nncc3ccccc23)cc1	58324425	PLBGDPJHLAHKDG-UHFFFAOYSA-N	270.332	4.061	0	40	CIAB	
c1ccc(OCCCOc2ccc3ncccc3c2)cc1	65206043	ONQILGKHJFWTJJ-UHFFFAOYSA-N	279.339	4.083	0	40	CIAB	
CCCN1CC=C(c2nc3ccc(Cl)cc3s2)CC1	73638868	BAMYUAKYUCFCAJ-UHFFFAOYSA-N	292.835	4.449	0	40	CIAB	
Fc1ccc(OC(Cl)(Cl)Cl)cc1Cl	95215598	XJNTYPCXZBPVRI-UHFFFAOYSA-N	263.910	4.186	0	40	CIAB	
COC[C@H](N[C@H](C)c1ccc(SC)cc1)c1ccco1	96478939	NWBMATQNYHJGNA-DOMZBBRYSA-N	291.416	4.040	0	40	CIAB	
O=C(c1ccc(Cl)c(C(F)(F)F)c1)C(F)(F)F	101739325	HUMLSVQMFINQDL-UHFFFAOYSA-N	276.563	4.104	0	40	CIAB	
C[C@H](NC(=O)CCC1CCCCC1)[C@H]1C[C@H]2CC[C@H]1C2	102589673	DRLPHXDOFBMGMZ-QSPRXWTASA-N	277.452	4.288	0	40	CIAB	
Cc1nc(Cl)cc(N2CC[C@@H](C)C[C@H]2c2ccco2)n1	107355630	RRUIQUQAVKSMFP-PWSUYJOCSA-N	291.782	4.009	0	40	CIAB	
CC(C)(CCl)C(=O)c1ccc(Cl)c(Cl)c1	394669138	LFLMWBSLOAWNFS-UHFFFAOYSA-N	265.567	4.441	0	40	CIAB	
CC(C)(C)Oc1ccnc2c(Br)cccc12	685937560	KGUWPRGHJSFFLD-UHFFFAOYSA-N	280.165	4.175	0	40	CIAB	
c1ccc(Sc2ccccc2CN2CCCC2)cc1	347481	YPHHLMXERAEIAI-UHFFFAOYSA-N	269.413	4.434	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2ccc(Cl)cc2)c1	505911	JQOXFMYBQBSTAP-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
Cc1ccc(Sc2ncnc3ccccc23)cc1	1692347	MPDLTNZOSNDGOF-UHFFFAOYSA-N	252.342	4.089	0	40	CIAB	
CC(C)c1nc2oc3c(Cl)ncnc3c2c2c1CCC2	2363883	UOOJGVMXXLABKL-UHFFFAOYSA-N	287.750	4.037	0	40	CIAB	
O=C(c1cccc(Cl)c1)c1ccccc1CN1CCCC1	2515558	AJWQOZRTCJQMRF-UHFFFAOYSA-N	299.801	4.167	0	40	CIAB	
O=C1N/C(=C\Sc2ccc(Cl)cc2)c2ccccc21	5604660	AECRWZOFMGXNHM-ZROIWOOFSA-N	287.771	4.174	0	40	CIAB	
CCC(CC)NC(=O)Cc1coc2ccc3ccccc3c12	5701908	BMKOMIVETPMPMU-UHFFFAOYSA-N	295.382	4.433	0	40	CIAB	
Cc1cccc(NC(=O)[C@H](C)Oc2ccccc2Cl)c1	5861941	NWPYNBBGHKTYOA-LBPRGKRZSA-N	289.762	4.054	0	40	CIAB	
Cl/C(=C\C=[N+]1CCCCC1)c1ccc(Cl)cc1	5944477	QOCIWICFZYHSMC-ZSOIEALJSA-N	269.195	4.187	0	40	CIAB	
Cc1cc(C)c2nc(NC(=O)C3CCCC3)sc2c1	6627066	WNRWDQYYEKNPID-UHFFFAOYSA-N	274.389	4.042	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2cc(C)ccc2C)cc1	8273046	ABVUIHJPMNZSFR-UHFFFAOYSA-N	281.399	4.437	0	40	CIAB	
CCCCc1ccc(NC(=O)c2ccc(Cl)nc2)cc1	8316599	NVTFYUKHBMLKQP-UHFFFAOYSA-N	288.778	4.330	0	40	CIAB	
Fc1ccc(F)c([C@@H]2SCc3nc4ccccc4n32)c1	13220144	LSTDRGOUIBTZHD-HNNXBMFYSA-N	288.322	4.108	0	40	CIAB	
CCCCc1ccc(NC(=O)N[C@@H](C)c2cccnc2)cc1	13744323	IPJYQNGFZBAOIO-AWEZNQCLSA-N	297.402	4.307	0	40	CIAB	
COc1ccc(OCCNc2ccc(C)c(Cl)c2)cc1	19737938	VTFNBUXBUGZSOI-UHFFFAOYSA-N	291.778	4.148	0	40	CIAB	
COCCOc1ccc(CNc2ccccc2C(C)C)cc1	19738327	GPHOWLFLDRITLD-UHFFFAOYSA-N	299.414	4.447	0	40	CIAB	
N[C@@H](c1cccc(C(F)(F)F)c1)C1CCCCC1	19968817	STBXRUBEQIEIKX-CYBMUJFWSA-N	257.299	4.286	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2c[nH]c3ccccc23)c(C)c1	35134729	FJFHYTDHUDYWFB-UHFFFAOYSA-N	278.355	4.345	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)N1CCC[C@H]1c1ccc[nH]1	40554362	PSMJMEUCUBVUQV-AWEZNQCLSA-N	289.766	4.037	0	40	CIAB	
Cc1ccc(-c2ccsc2C(=O)Nc2ccncc2)cc1	42034186	DFVXHCBILWMVPM-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
CC(C)Oc1ccc(C(=O)c2cnc3ccccc3c2)cc1	45028949	WYHMFEITXUDKMV-UHFFFAOYSA-N	291.350	4.253	0	40	CIAB	
O=C(N[C@H]1CCc2ccccc21)c1cc2c(s1)CCCC2	57416288	SFSKWYQDVQDGIS-HNNXBMFYSA-N	297.423	4.044	0	40	CIAB	
CCCCSc1nnc(-c2ccc(Cl)cc2)n1C	57917793	CVMZDAZGCRVPAO-UHFFFAOYSA-N	281.812	4.028	0	40	CIAB	
Cc1ccc(C=C(Br)Br)cc1	75421005	NVEREZDBZOHAII-UHFFFAOYSA-N	275.971	4.083	0	40	CIAB	
Brc1ccc(CNC2CCC2)c2ccccc12	85390831	AVZJIFIAKWDEQX-UHFFFAOYSA-N	290.204	4.244	0	40	CIAB	
CC(C)(C)CC(=O)c1sccc1Br	87568757	NFRHZMHDEDJAGS-UHFFFAOYSA-N	261.184	4.130	0	40	CIAB	
CCOC(=O)CCCCOc1cccc(Cl)c1Cl	95738565	DLRQTLUBBOMRFR-UHFFFAOYSA-N	291.174	4.106	0	40	CIAB	
CCc1ccc(/C=C\C(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	102303899	ACRRDIXUKNFNQM-AUBIHDJNSA-N	297.442	4.203	0	40	CIAB	
Cc1nc2ccccc2nc1-c1oc2ccccc2c1O	104865073	OIAUIINXNPUAHY-UHFFFAOYSA-N	276.295	4.057	0	40	CIAB	
CCCN1CCCC[C@H]1c1ccc(N[C@H](C)CC)nc1	108368671	CZNBCILXWIZPGJ-ZBFHGGJFSA-N	275.440	4.229	0	40	CIAB	
Cc1ccc(C(=O)CCc2ccccc2)cc1Cl	164125270	DXUUXWTUSPIWRI-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
CCc1cc(N)cc(Cl)c1N1[C@@H](C)CCC[C@@H]1C	226315434	AVDRIEHHYPZMRX-QWRGUYRKSA-N	266.816	4.252	0	40	CIAB	
CCC[C@@H](C)C(=O)c1cc(Br)ccc1F	229199775	VZNGKNLCSPJBLU-MRVPVSSYSA-N	273.145	4.207	0	40	CIAB	
Oc1cc(C(F)F)nc2cc(Cl)c(Cl)cc12	253536526	UYUIZDGAOZCIBU-UHFFFAOYSA-N	264.058	4.185	0	40	CIAB	
c1ccc(CNC[C@H]2C[C@@]23CCCc2ccccc23)cc1	521398170	RFBRUKMQSQFPMV-QUCCMNQESA-N	277.411	4.070	0	40	CIAB	
Cc1ccc(C)c(Cn2cnc3cc(C)c(C)cc32)c1	572551	MJKGYZWSISNLMO-UHFFFAOYSA-N	264.372	4.318	0	40	CIAB	
Clc1ccc(-c2csc(NC[C@@H]3CCCO3)n2)cc1	1041779	PNNBKVGPBQEKRL-LBPRGKRZSA-N	294.807	4.054	0	40	CIAB	
OC(COc1ccccc1)(c1ccccc1)c1ccccc1	1591981	UPZJHOODQWMPGZ-UHFFFAOYSA-N	290.362	4.002	0	40	CIAB	
O=C(c1ccc(F)cc1)c1ccc2ccccc2c1	1602117	UYPGACCWGWDYDF-UHFFFAOYSA-N	250.272	4.210	0	40	CIAB	
CC(=O)c1cccc(NC(=O)/C=C/C=C/c2ccccc2)c1	1783309	KURGUKOYPDNWEQ-OTSXPSDFSA-N	291.350	4.097	0	40	CIAB	
CC(C)Oc1ccc([C@H](CCN)c2ccc(F)cc2)cc1	2446392	ZAVFRQDLKXVWKQ-GOSISDBHSA-N	287.378	4.094	0	40	CIAB	
COc1cccc(C(=O)CCc2ccc(C)c(C)c2)c1	2517632	XTRUOUFOXWAMHU-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccccc1C	3736384	PVZNXLSVNOJUTF-SFHVURJKSA-N	276.383	4.020	0	40	CIAB	
COc1ccc(/C=C/c2nc(=S)c3ccccc3[nH]2)cc1	4387675	JSEDFTBWPNLVKD-DHZHZOJOSA-N	294.379	4.471	0	40	CIAB	
CCC[C@H](C)c1c(Cl)nc(Cl)nc1Cl	5561108	TWQMDUZDMLZWNR-YFKPBYRVSA-N	253.560	4.340	0	40	CIAB	
COc1ccc(NC(=S)NC2CCCCCCC2)cc1	6897136	SCRQZJDRAIGLGS-UHFFFAOYSA-N	292.448	4.095	0	40	CIAB	
Fc1ccc(NC(=S)N2CC[C@@H]3CCCC[C@@H]3C2)cc1	7619075	MQBBEOWDDNTNDK-QWHCGFSZSA-N	292.423	4.035	0	40	CIAB	
CCc1ccc(CCC(=O)Nc2ccccc2Cl)cc1	8272944	NZTJMBIMWPQHTN-UHFFFAOYSA-N	287.790	4.474	0	40	CIAB	
CC(C)c1ccccc1NC(=O)Cc1noc2ccccc12	14157632	LAJMXDHCXNWVRU-UHFFFAOYSA-N	294.354	4.132	0	40	CIAB	
Nc1ccc(OCc2cccc3ccccc23)c(F)c1	14630624	FMKPLNMNUUDZRZ-UHFFFAOYSA-N	267.303	4.140	0	40	CIAB	
C[n+]1c(/C=C\c2ccccc2Cl)ccc2ccccc21	17145609	DCDGMRPHKJYHLR-BENRWUELSA-N	280.778	4.488	0	40	CIAB	
CCc1cc2c(Nc3ccccc3OC)ncnc2s1	19926684	NHLLBXPPOKGMDS-UHFFFAOYSA-N	285.372	4.006	0	40	CIAB	
CC(C)=CC(=O)Nc1cccc(OCc2ccc(F)cc2)c1	23147016	CSWWPSMWZFDMJP-UHFFFAOYSA-N	299.345	4.309	0	40	CIAB	
Fc1cccc([C@@H]2CCCN2c2nc3ccccc3o2)c1	40153885	CDWKQGFDBGHBBP-HNNXBMFYSA-N	282.318	4.308	0	40	CIAB	
O=C(c1cccc(OCc2cccc(F)c2)c1)C(F)(F)F	43505013	ULPGDSVVBCNITF-UHFFFAOYSA-N	298.235	4.150	0	40	CIAB	
CCCCOc1ccc(CNCC(C)C)cc1OCC	57901491	HQPGNYJVXVWOCD-UHFFFAOYSA-N	279.424	4.010	0	40	CIAB	
Clc1cc(Cl)c2ccc(Br)cc2n1	82788870	UFUBSBVMOXXACP-UHFFFAOYSA-N	276.948	4.304	0	40	CIAB	
Cc1cc(C)c(NC(=O)NCc2cc(C)oc2C)c(C)c1	89568804	JYTUPOHLIYXSAM-UHFFFAOYSA-N	286.375	4.143	0	40	CIAB	
CCOc1cccc([C@H]2C[C@@H]2Nc2nc3ccccc3o2)c1	95463035	MQPWXJIQADSDST-ZBFHGGJFSA-N	294.354	4.195	0	40	CIAB	
Cc1ccc(-c2cc(-c3nc4ccccc4[nH]3)no2)cc1	96319440	CQRQNRLSVPCANZ-UHFFFAOYSA-N	275.311	4.193	0	40	CIAB	
Cc1c2c(c(C)c3c1[C@]1(C)C=C[C@@]3(C)O1)[C@]1(C)C=C[C@]2(C)O1	100818375	UPQFNUYRIKUQSP-LWYYNNOASA-N	294.394	4.364	0	40	CIAB	
O=C(NC1(c2cccs2)CCCC1)c1ccccc1F	390828878	VATKIINXJGPEPJ-UHFFFAOYSA-N	289.375	4.087	0	40	CIAB	
CN(C)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1	47205	HWEHNACOTZEYAD-UHFFFAOYSA-N	296.414	4.302	0	40	CIAB	
O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccccc1	130374	RSKPIJGOGQGETI-UHFFFAOYSA-N	298.345	4.053	0	40	CIAB	
Cc1cc2c(c3c1C(=O)CC3)C(C)(C)CCC2(C)C	1868453	YBBIQDXBTOLQNE-UHFFFAOYSA-N	256.389	4.473	0	40	CIAB	
Cc1ccc(NC(=O)c2ccccc2C)c(Cl)c1	3421195	HVHGDQYQGYPDSG-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
O=C(O)c1cccc(CSc2ccc(Cl)cc2)c1	3887746	SMSWCDAPANKIOU-UHFFFAOYSA-N	278.760	4.331	0	40	CIAB	
CN(C)CC(C)(C)[C@@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@H]21	4027057	HCPHZQAJVVJZLU-XWTMOSNGSA-N	291.479	4.258	0	40	CIAB	biogenic
CC(C)C[C@H](C)N(C(=S)S)[C@@H](C)CC(C)C	4801814	UXFUHNOIWRYWKH-RYUDHWBXSA-N	261.500	4.372	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1C	7974353	OVTZYTXCOORFPF-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
CC(C)c1cccc(O[C@@H](C(=O)O)c2ccccc2)c1	11994820	UCKNOALUUJJXLS-MRXNPFEDSA-N	270.328	4.015	0	40	CIAB	
Cc1cccnc1NC(=O)c1sc2ccccc2c1C	12515403	WYVXMVDOIDPSTR-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
CC(C)[C@@H](NC(=O)Nc1ccccc1)c1ccccc1	17743092	LDFBMLPZZGPWFG-MRXNPFEDSA-N	268.360	4.205	0	40	CIAB	
Clc1ccccc1-c1ccc(CNC2CC2)s1	20282350	UHOOQOZQBKDENE-UHFFFAOYSA-N	263.793	4.321	0	40	CIAB	in-vitro
Cc1ccc2c(Nc3ccccc3C(=O)O)ccnc2c1C	78401419	ACQLDTMFZIMKNW-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
O=C(COc1ccccc1)c1cc(Cl)cc(Cl)c1	95916678	LSXUDKUHUKKVKL-UHFFFAOYSA-N	281.138	4.255	0	40	CIAB	
Cc1sccc1-c1csc(Nc2cccnc2)n1	96124450	DCBOBRRFOAVRFB-UHFFFAOYSA-N	273.386	4.319	0	40	CIAB	
COc1cccc(-c2nc(S)c(-c3ccccc3)[nH]2)c1	101410812	ANOVFHATPRZZOX-UHFFFAOYSA-N	282.368	4.041	0	40	CIAB	
O=C1CCCC[C@H]1[C@H]1CCCCCN1Cc1ccccc1	217464104	SAESRSLNLIIPIA-ZWKOTPCHSA-N	285.431	4.191	0	40	CIAB	
CCC[C@@H](C(=O)O)N1c2cc(C)ccc2C(C)=CC1(C)C	223215065	RVYHTBNZSHPKPJ-HNNXBMFYSA-N	287.403	4.250	0	40	CIAB	
CC[C@@H](C)N[C@H](C)c1cccc(OC2CCCC2)c1	225165601	LJFVIBXMVNDQFF-ZIAGYGMSSA-N	261.409	4.457	0	40	CIAB	
Cc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1N	226293555	AEYMQLVYWIWKQA-UHFFFAOYSA-N	287.362	4.475	0	40	CIAB	
CC(C)Cc1ccc(C(=O)Cc2cccs2)cc1	575357644	VCOLGUZCDCBDLK-UHFFFAOYSA-N	258.386	4.372	0	40	CIAB	
Cc1cc(N2CCCC[C@H]2C(C)C)nc2c(N)cccc12	685938281	OPRCBBURLMFCAW-INIZCTEOSA-N	283.419	4.140	0	40	CIAB	
Cc1cc(Cl)ccc1OC(=O)/C=C/c1ccccc1	122519	XJAYSDRNNYHEHF-JXMROGBWSA-N	272.731	4.267	0	40	CIAB	
Cc1ccc2sc(NCC(=O)c3ccccc3)nc2c1C	151655	MEGGWQPDGJXDRF-UHFFFAOYSA-N	296.395	4.208	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=S)NC(=O)CC(C)C	342195	PNLNBAQERGSUDQ-GFCCVEGCSA-N	292.448	4.059	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)/C=C/c1ccc(OC)cc1	1633912	XRNLNPBGZVPMAB-VOMSXAGXSA-N	289.419	4.041	0	40	CIAB	
CC(C)(C)c1cc(CCCCO)cc(C(C)(C)C)c1O	2205002	SSPJNAQYNQFRDR-UHFFFAOYSA-N	278.436	4.302	0	40	CIAB	
CCCCc1c(C)nc2ccccc2c1SCC(=O)O	2282601	VTLLHDKXYYZFLV-UHFFFAOYSA-N	289.400	4.063	0	40	CIAB	
CCCSc1nnc(-c2ccco2)n1-c1ccccc1	3335516	FFJOCCMSPURAJK-UHFFFAOYSA-N	285.372	4.029	0	40	CIAB	
CC(C)c1ccccc1OCC(=O)NC1CCCCCC1	5414093	UFLZGWLYGHVKTL-UHFFFAOYSA-N	289.419	4.028	0	40	CIAB	
CC[C@@H](C)c1ccc(NC(=O)N[C@H](C)c2ccncc2)cc1	13319985	HAKMCCMEGDPFCA-ZIAGYGMSSA-N	297.402	4.478	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cccc(OC(C)C)c2)cc1C	13682206	FLNGSAASHMLRBR-UHFFFAOYSA-N	297.398	4.272	0	40	CIAB	
Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2cccc(C)c2C)c1	13710303	WAIIBQOTFDQBEY-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
C[C@@H](NCc1ccncc1)c1cc(Cl)ccc1Cl	20139944	OKJPWKRRLAKKNK-SNVBAGLBSA-N	281.186	4.239	0	40	CIAB	
CCOc1ccc(CNc2ccccc2CC)cc1OC	21037276	KDBRGDRPNFFVDZ-UHFFFAOYSA-N	285.387	4.268	0	40	CIAB	
c1ccc(-c2ccc(OCCC3CCNCC3)cc2)cc1	36230591	CFSDWVGDZPKHMI-UHFFFAOYSA-N	281.399	4.122	0	40	CIAB	
COc1ccc(-c2nc(Cl)cc(-c3ccccc3)n2)cc1	36755599	ANMIIGBNYLBGRN-UHFFFAOYSA-N	296.757	4.473	0	40	CIAB	
CCOc1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1	51354140	NMIWMHIWGKLCHN-UHFFFAOYSA-N	284.359	4.346	0	40	CIAB	
Fc1ccccc1[C@@H](c1c[nH]c2ccccc12)N1CCCC1	71704434	BEWRUHNVMGEFQO-IBGZPJMESA-N	294.373	4.492	0	40	CIAB	
CC(C)N1CCC[C@H]1c1cccnc1OCc1ccccc1	72212079	IZEBXRYBBDDRNI-SFHVURJKSA-N	296.414	4.206	0	40	CIAB	
CC(C)(C)Sc1ccc(N2CCCCCC2)nc1	72225481	FCJIIUKQYUOPMZ-UHFFFAOYSA-N	264.438	4.353	0	40	CIAB	
COc1cccc(-c2cccc(C(=O)C(F)(F)F)c2)c1	95728875	OJZHQMJHKCSENS-UHFFFAOYSA-N	280.245	4.107	0	40	CIAB	
COc1cccc(C(=O)N2CCC(C)(C)c3ccccc32)c1	96100840	DJPCFNSLMKKFMF-UHFFFAOYSA-N	295.382	4.023	0	40	CIAB	
Brc1ccc(OCCC2CCC2)cc1	96511809	JPFJFZMJONFBJE-UHFFFAOYSA-N	255.155	4.018	0	40	CIAB	
CC[C@@H](N[C@H](CSC)c1ccccc1)c1ccncc1	163785704	PBKYDXLYCDLPBX-IAGOWNOFSA-N	286.444	4.227	0	40	CIAB	
CCc1ccc(CC(=O)Nc2cccc(Cl)c2C)cc1	223112240	OAWCUVSQPWGTKV-UHFFFAOYSA-N	287.790	4.392	0	40	CIAB	
CCCn1c(C)c(CNC)c2cc(O[C@@H](C)CC)ccc21	223760609	HXXCBEFWLNIQLX-ZDUSSCGKSA-N	288.435	4.256	0	40	CIAB	
O=C(O)CCN(Cc1cccc2ccccc12)C1CCCC1	238159233	FZXSOSBTDARHQB-UHFFFAOYSA-N	297.398	4.059	0	40	CIAB	
CSc1ccc(Nc2cc(C(F)F)nc(C)n2)cc1	1888882021	QZIVFJLJBVLHKI-UHFFFAOYSA-N	281.331	4.188	0	40	CIAB	
Cc1ccc(C(=O)Oc2ccc3ccc(O)cc3c2)cc1C	365065	MBHWXAARSPCIIS-UHFFFAOYSA-N	292.334	4.381	0	40	CIAB	
CCOc1ccc(CNc2cccc(C)c2C)cc1OC	479322	SWRPTTJALICOEC-UHFFFAOYSA-N	285.387	4.323	0	40	CIAB	
CCN(CC)Cc1cc(C)ccc1OC(=O)c1ccccc1	1688826	OHLURFXIUHMULJ-UHFFFAOYSA-N	297.398	4.056	0	40	CIAB	
CCCCOc1ccc(-c2nnc(-c3ccco3)o2)cc1	4355614	PSNMQPNVMDRBPF-UHFFFAOYSA-N	284.315	4.176	0	40	CIAB	
O=C(c1ccccc1)[C@H]1N=NC[C@@H]1c1ccc(Cl)cc1	4726256	ASCGRTRXLPGZIQ-CABCVRRESA-N	284.746	4.141	0	40	CIAB	
Cc1ccc(C(=O)CCc2nc3ccccc3s2)cc1	4739731	CETJDZVHCZFQJL-UHFFFAOYSA-N	281.380	4.420	0	40	CIAB	
Cc1ccccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1	6339575	YLQYQNLAZJOORR-LBPRGKRZSA-N	289.762	4.054	0	40	CIAB	
CCc1cccc(NC(=S)NCCCc2ccccc2)c1	7351598	CEDIWPPJOQEOOI-UHFFFAOYSA-N	298.455	4.168	0	40	CIAB	
COc1ccc(-c2nc3ccc(F)cc3s2)cc1	45920038	JGSGKOGXLCLHML-UHFFFAOYSA-N	259.305	4.111	0	40	CIAB	
Cc1ccccc1CSCC(=O)NC1CCCCCC1	58172275	BOGOZJCGXSULLU-UHFFFAOYSA-N	291.460	4.067	0	40	CIAB	
Cc1ccccc1C[S@](=O)Cc1c(F)cccc1Cl	58293601	ZTWYRMQAEAXAGG-LJQANCHMSA-N	296.794	4.236	0	40	CIAB	
CCN(C(=O)Nc1cccs1)[C@H](C)c1cccc(O)c1	69379477	SKHUOIVYAQVGQV-LLVKDONJSA-N	290.388	4.069	0	40	CIAB	
C[C@H](NCc1cccnc1Cl)c1ccccc1Cl	69847619	JHDPSWACHNOEFV-JTQLQIEISA-N	281.186	4.239	0	40	CIAB	
CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)Nc1ccccc1	72207627	FRTMUAFTZSQIDY-DZGCQCFKSA-N	292.423	4.036	0	40	CIAB	
Cc1cc(S)ncc1[C@H]1CCCCN1Cc1ccccc1	72218347	OAMTTXGCYQVMJY-QGZVFWFLSA-N	298.455	4.406	0	40	CIAB	
CSc1ccc(NC(=O)N2C[C@H](C)CC[C@H]2C)cc1	89922705	FNKMWBUVQBXGSS-VXGBXAGGSA-N	278.421	4.061	0	40	CIAB	
CCCCCOc1cc(C(=O)C(F)(F)F)ccc1C	95732827	NLZDRRGAPLBICH-UHFFFAOYSA-N	274.282	4.309	0	40	CIAB	
CCCCCOc1c(C)cccc1Br	95915503	QBOLDNPAVGGBAV-UHFFFAOYSA-N	257.171	4.327	0	40	CIAB	
CN(c1ccc(Br)c(F)c1)C1CCCCC1	95915896	RWNHLMPDNORABY-UHFFFAOYSA-N	286.188	4.357	0	40	CIAB	
O=C(c1cc(F)c(F)cc1F)c1cccc2ccccc12	95917285	YLISWEZFODOTRM-UHFFFAOYSA-N	286.252	4.488	0	40	CIAB	
Nc1cc(Cl)c(NCCc2ccccc2)c(Cl)c1	96524290	PUFOHNBUZFDRKM-UHFFFAOYSA-N	281.186	4.230	0	40	CIAB	
c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1	139990892	MLLBNYLQNUAQSQ-UHFFFAOYSA-N	299.377	4.073	0	40	CIAB	
CCc1cccc(C)c1NC(=O)Cc1ccc(OC)c(C)c1	223349374	HIXZGJJQFJTGKQ-UHFFFAOYSA-N	297.398	4.056	0	40	CIAB	
C[C@H]1CCNc2c(Cl)cc(Br)cc21	225811435	QUQQBOFLPODBLA-LURJTMIESA-N	260.562	4.022	0	40	CIAB	
CCC[C@H](c1ccc([C@@H](CCC)N(C)C)cc1)N(C)C	255190468	XJUDNOQRBRDKBI-QZTJIDSGSA-N	276.468	4.492	0	40	CIAB	
O=C(c1ccc(Cl)cc1F)C(Cl)(Cl)Cl	306254855	WNVIRXFNFGGKIE-UHFFFAOYSA-N	275.921	4.032	0	40	CIAB	
Clc1ccc(-c2ccccn2)cc1Br	1083811033	OUBJCVIWAYAJJF-UHFFFAOYSA-N	268.541	4.165	0	40	CIAB	
O=C(c1ccccc1)[C@@H]1CC=CC[C@H]1C(=O)c1ccccc1	1651893	VJAXJFWMMZTLLB-QZTJIDSGSA-N	290.362	4.335	0	40	CIAB	
Cc1cccc(C(=O)CCc2cccc(F)c2)c1C	2517336	CXHVLQXBFJPXKJ-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
CC(=O)[C@H](Sc1nc2ccccc2o1)c1ccccc1	3219758	NEVVCHVRLPKUMD-HNNXBMFYSA-N	283.352	4.250	0	40	CIAB	
Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)c(C)c1	3482519	HAMDGUFMJXCYGN-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CCCCNCc1cccc(OCc2ccccc2F)c1	7261728	XDRMXLOBXFTHIJ-UHFFFAOYSA-N	287.378	4.294	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2Cc3ccc(C)cc3S2)c(C)c1	8704119	JDURMFMCDHYJFU-QGZVFWFLSA-N	297.423	4.267	0	40	CIAB	
Cc1cc(C)c2nc(C)c(CN3CCCC[C@H]3C)c(O)c2c1	8713993	PMLGVYZXYGVKFO-CQSZACIVSA-N	298.430	4.240	0	40	CIAB	
Cc1occc1C(=O)Nc1ccc2c(c1)-c1ccccc1C2	8769600	PVEHHPJOIIDENU-UHFFFAOYSA-N	289.334	4.412	0	40	CIAB	
CCn1c(C)cc(C(=O)Nc2ccc(F)c(Cl)c2)c1C	12607363	KZNJXUDQRUFWIH-UHFFFAOYSA-N	294.757	4.170	0	40	CIAB	
CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(F)cc2)C1(C)C	16467641	UBFMUXYUGKFIRH-UONOGXRCSA-N	261.340	4.003	0	40	CIAB	
c1ccc(-c2csc3nc(-c4cccs4)nn23)cc1	19861512	MEPLSUVGJKIFLQ-UHFFFAOYSA-N	283.381	4.186	0	40	CIAB	
CCCCN(C(=O)[C@@H](C)Oc1ccccc1)c1ccccc1	20582780	FMCGNTMMELMMOJ-MRXNPFEDSA-N	297.398	4.287	0	40	CIAB	
CC1=Nc2c(ccc3c2C(C)(C)C(C)=[N+]3C)C1(C)C	27987904	HPKGTGVXOOJCAY-UHFFFAOYSA-N	255.385	4.096	0	40	CIAB	
CCC(=O)c1ccc(Oc2ncnc3ccccc23)cc1	29162801	NTABYFKWTMCMFA-UHFFFAOYSA-N	278.311	4.015	0	40	CIAB	
C[C@H](Sc1nnc(C2CC2)n1C1CC1)c1ccccc1	32739700	GPDSMOYKYNOWAW-NSHDSACASA-N	285.416	4.344	0	40	CIAB	
O=C(c1cc(Cl)cc(Cl)c1)C(F)(F)Cl	59871147	WMJBSIUHXDANQK-UHFFFAOYSA-N	259.466	4.008	0	40	CIAB	
Cc1nc(Cl)ccc1[C@H]1CCCCN1CC(C)C	72217923	RUPOSQHFZDVNDL-CQSZACIVSA-N	266.816	4.226	0	40	CIAB	
Cc1ccc(CCC(=O)NC(C)(C)CC(C)(C)C)cc1	75241469	AHOIHSMHKDBADE-UHFFFAOYSA-N	275.436	4.259	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(C)cc2)cc1	78457752	MLYBUROHNHSKAJ-WSYSLRRZSA-N	293.410	4.448	0	40	CIAB	
CC(C)n1ncc2c1N=C(O)CS[C@@H]2C1CCCCC1	79482177	ZPWZRXOLMJWJCI-CQSZACIVSA-N	293.436	4.420	0	40	CIAB	
O=C(c1ccccc1F)c1ccc2c3c(cccc13)CC2	158704189	HWYRMMBHOUKIBL-UHFFFAOYSA-N	276.310	4.309	0	40	CIAB	
CC[C@@H](NC(=O)c1ccccc1C)c1ccc(OC)c(C)c1	225250356	SXOOJNCEYQNQFT-QGZVFWFLSA-N	297.398	4.193	0	40	CIAB	
FC(F)c1cccc(CN[C@H]2CCCC23CCOCC3)c1	225726620	IKRDMHQIMZBDNV-HNNXBMFYSA-N	295.373	4.063	0	40	CIAB	
Nc1cccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c1	218097	WCURDFGVJPOXSM-UHFFFAOYSA-N	288.350	4.188	0	40	CIAB	
O=C(Nc1cccc(Cl)c1Cl)c1ccc(F)cc1	361422	DWOQLSGVXDJBIZ-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
CC[C@@H](C)c1ccc(OCC(=O)Nc2ccccc2)cc1	505770	JPVOCBUBTDRWEE-CQSZACIVSA-N	283.371	4.218	0	40	CIAB	
CCCC(=O)O[C@@H](C)COc1ccc([C@@H](C)CC)cc1	1583940	DKQPQNIKWZYUME-KBPBESRZSA-N	278.392	4.311	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@H](C)Oc2cccc(C)c2)c1	2762702	CJOLCRKAUBFJOO-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
Clc1cccc(Oc2cnc3ccccc3n2)c1	3015995	JCQRMWMDVDALIT-UHFFFAOYSA-N	256.692	4.076	0	40	CIAB	
Cc1ccc(-c2cnc(NCc3ccccc3F)n2C)cc1	4678466	ISBFRBWHORQWRK-UHFFFAOYSA-N	295.361	4.147	0	40	CIAB	
CCc1cccc(NC(=O)c2cc3sccc3n2C)c1	4971167	LMJKSYWLXPBBFJ-UHFFFAOYSA-N	284.384	4.055	0	40	CIAB	
CSc1ccccc1NC(=O)C1(c2ccccc2)CC1	12767425	JOTQSVPYPVIGFQ-UHFFFAOYSA-N	283.396	4.079	0	40	CIAB	
CC1=Nc2ccccc2NC(N)=C1c1cccc(Cl)c1	13637106	MVADHTQUOPCFGT-UHFFFAOYSA-N	283.762	4.185	0	40	CIAB	
CCc1cc(C(=O)Nc2cccc3cccnc23)sc1C	14517193	KVDUEZDHQVSPEV-UHFFFAOYSA-N	296.395	4.419	0	40	CIAB	
COc1ccc2[nH]c(COc3ccccc3C(C)C)nc2c1	16903860	JABNCQNLCGENTM-UHFFFAOYSA-N	296.370	4.274	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccccc2-c2cccs2)n1	25509764	WPBHITMFBNDQTC-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
Clc1cc(Cl)c2ccccc2c1OC[C@@H]1CCNC1	42770321	GIBOYFXTUAYLFN-SNVBAGLBSA-N	296.197	4.135	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccccc2OC(C)C)cc1C	42919462	DBRVQTXTQRLMMP-UHFFFAOYSA-N	283.371	4.343	0	40	CIAB	
CCCCc1nn(-c2cccc(Cl)c2)c(Cl)c1C=O	71976535	XKQWZJJTOSNKSR-UHFFFAOYSA-N	297.185	4.334	0	40	CIAB	
Cc1ccc(C(=O)c2ccnc3ccccc23)c(C)c1	83308997	AGAHWQILYOAAKH-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
CCN(Cc1ncoc1C(C)C)c1ccc(F)c(F)c1	92802960	IRZJJWAJJIYACZ-UHFFFAOYSA-N	280.318	4.103	0	40	CIAB	
CSc1ccc(Cc2nc3cc(C)ccc3o2)cc1	199797024	LLMYSWALBAHMCS-UHFFFAOYSA-N	269.369	4.449	0	40	CIAB	
CSc1ccc(Cc2nc3ccc(C)cc3o2)cc1	199803393	MZCUSFGISSIQFQ-UHFFFAOYSA-N	269.369	4.449	0	40	CIAB	
O=C(COCc1ccccc1)c1cccc2ccccc12	220190185	LBVIJWIWQSEEKN-UHFFFAOYSA-N	276.335	4.239	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)[C@H](C)Oc1cccc(C)c1	224133545	VRGZLDKLQWUOGY-HOTGVXAUSA-N	291.435	4.095	0	40	CIAB	
CCCCC[C@H](C(=O)c1ccc(F)cc1)N1CCCCC1	299817230	NXUQZHDDLRZAGK-QGZVFWFLSA-N	291.410	4.443	0	40	CIAB	in-vitro
Cc1cc(C(=O)CCCCBr)ccc1Cl	382696921	LIAWORSHYMHKHW-UHFFFAOYSA-N	289.600	4.396	0	40	CIAB	
O=C(Cc1cccs1)c1cccc(F)c1C(F)(F)F	575360478	HNSCKKMYASZVNE-UHFFFAOYSA-N	288.265	4.331	0	40	CIAB	
C[C@@H](c1ccccc1)c1nc(-c2ccc(Cl)cc2)n[nH]1	642882582	OQGNMFIKJUXQLQ-NSHDSACASA-N	283.762	4.277	0	40	CIAB	
CCc1ccc2c(=O)c(C(C)C)c(C(C)C)[nH]c2c1	685938609	QKGOVQCURDIFIT-UHFFFAOYSA-N	257.377	4.337	0	40	CIAB	
CCCc1cnc(NC(=O)[C@@H]2CCC[C@H]2CCC)s1	1535221796	FZFLUMSGMVTZKC-DGCLKSJQSA-N	280.437	4.251	0	40	CIAB	
CN1CCC(Oc2ccc(Sc3ccccc3)cc2)CC1	347691	WLBMFXSDDLBRAZ-UHFFFAOYSA-N	299.439	4.311	0	40	CIAB	
CCNc1nc(Sc2ccccc2)cc(C(F)(F)F)n1	1396693	FVPIOXBGZBPQDF-UHFFFAOYSA-N	299.321	4.078	0	40	CIAB	
CCOc1snc(C(Cl)(Cl)Cl)c1Cl	1640453	AEGOAPMRBFROFA-UHFFFAOYSA-N	280.991	4.022	0	40	CIAB	
Clc1nc(Cl)c(Cl)c(-c2ccccc2)n1	1684367	SWSUERHELGJKRQ-UHFFFAOYSA-N	259.523	4.104	0	40	CIAB	
c1ccc2nc(Cc3ccc4ccccc4n3)ccc2c1	1744468	ZLKXXTNOBAOGCJ-UHFFFAOYSA-N	270.335	4.374	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1ccccc1OCC	2181301	KNPIAKMSKBPISK-ZDUSSCGKSA-N	263.381	4.240	0	40	CIAB	
CCCCCc1ccc(C(=O)CCCC(=O)OCC)cc1	2580378	CWPFJBQUGDVZMN-UHFFFAOYSA-N	290.403	4.335	0	40	CIAB	
Cc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1C	2660918	RYZWVBDUSUHVKF-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
O=[P@@]1(Oc2ccccc2)OCCCN1c1ccccc1	3099398	AIZYGPBOLHSADM-HXUWFJFHSA-N	289.271	4.100	0	40	CIAB	
CC(=O)O[C@H](C)CC[C@@H]1[C@@H](C)CC[C@@]1(C)C(C)C	4783315	MJTBKIUXGGLSGY-XNISGKROSA-N	254.414	4.427	0	40	CIAB	
CN(Cc1ccccc1)C(=O)/C=C/c1ccc(Cl)cc1	5342919	BHAAVUPUROIISF-FMIVXFBMSA-N	285.774	4.012	0	40	CIAB	
CCCN1C(=O)S/C(=C/C(C)=C/c2ccccc2)C1=O	6323899	UIDYPZCYYSMFRC-NCPBJGSTSA-N	287.384	4.079	0	40	CIAB	
CCc1ccc(NC(=O)c2ccc(Cl)cc2F)cc1	7950829	UZLORPAJVOWETP-UHFFFAOYSA-N	277.726	4.294	0	40	CIAB	
Cc1ccccc1Cn1c(C)c(C=O)c2ccccc21	8733472	JHPRAYUYBKNKQH-UHFFFAOYSA-N	263.340	4.119	0	40	CIAB	
CC(C)(C)C(=O)Oc1ccc(/C=C/c2ccncc2)cc1	11858423	VMSXTNIROODEPG-SNAWJCMRSA-N	281.355	4.204	0	40	CIAB	
COc1ccccc1Nc1ccc(NC(=O)C2CCC2)cc1	12516269	RHAJTGIHHOZFAI-UHFFFAOYSA-N	296.370	4.177	0	40	CIAB	
c1cncc(CN(Cc2cccs2)CC2CCCC2)c1	13569685	PDZUCRQWZFBRLZ-UHFFFAOYSA-N	286.444	4.336	0	40	CIAB	
Cc1noc2nc(-c3cccs3)cc(C(F)F)c12	20605109	GLNLDYDBVCDBBF-UHFFFAOYSA-N	266.272	4.197	0	40	CIAB	
CCn1ncc2c(C(F)(F)F)cc(-c3cccs3)nc21	20605879	BFKMHJAEKVYCOR-UHFFFAOYSA-N	297.305	4.199	0	40	CIAB	
Cc1ccc(-c2cc(C(=O)Nc3cccc(C)c3)no2)cc1	27581364	FEWZUEPXCTXKMF-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
O=C(NCCC1=CCCCC1)c1cccc(C(F)(F)F)c1	28210463	RZVBALAOASYEFW-UHFFFAOYSA-N	297.320	4.326	0	40	CIAB	
CCOc1ccccc1-c1nnc(Nc2ccccc2)s1	34925538	QWWKOLOLANCROA-UHFFFAOYSA-N	297.383	4.347	0	40	CIAB	
c1ccc2c(OCCn3cnc4ccccc43)cccc2c1	39908072	LBMLIRBRVIPSJE-UHFFFAOYSA-N	288.350	4.269	0	40	CIAB	
COc1ccc2c(c1)CC=C1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12	67665058	DOLVDOAPSINHRR-WDYCEAGBSA-N	282.383	4.041	0	40	CIAB	in-vitro
FC(F)Oc1c(Cl)cc(Cl)cc1Br	95215579	JCVSDRVAQJIYMD-UHFFFAOYSA-N	291.906	4.357	0	40	CIAB	
CC(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1	95917073	ZPXAOBFFZOCCPE-UHFFFAOYSA-N	267.372	4.107	0	40	CIAB	
C=Cc1ccc(OC(F)(F)[C@@H](F)OC(F)(F)F)cc1	98210825	FEKAVJHILKCGSV-VIFPVBQESA-N	286.171	4.133	0	40	CIAB	
CCCCNCc1cccn1-c1cc(Cl)ccc1C	223686848	CDDFZWOLOYWXGI-UHFFFAOYSA-N	276.811	4.329	0	40	CIAB	
Cc1ccc([C@H](C)[C@@H](C)CNC(=O)OC(C)(C)C)cc1	225752555	TWYSSDKMKUPIDU-UONOGXRCSA-N	277.408	4.259	0	40	CIAB	
CC[C@H](NC(=O)Cc1ccc(C)cc1C)c1ccccc1C	225821268	HZTYJSQJMYANFC-IBGZPJMESA-N	295.426	4.422	0	40	CIAB	
O=C(CCC1CCCC1)c1cc(F)c(F)cc1F	236238712	GRFWCNGOQIEKAC-UHFFFAOYSA-N	256.267	4.257	0	40	CIAB	
Cc1cc(-c2ccccc2Cl)ncc1Br	536954908	SJRRTRDHGGCUQS-UHFFFAOYSA-N	282.568	4.473	0	40	CIAB	
O=C1O[C@@H](c2ccc(Cl)cc2)Sc2ccccc21	98090	PGPOMWXNZHRBGF-CQSZACIVSA-N	276.744	4.301	0	40	CIAB	
COc1ccc(Cc2ccccc2C(=O)O)c2ccccc12	397486	DZLDQAMPFVLWLG-UHFFFAOYSA-N	292.334	4.137	0	40	CIAB	in-vitro
CCn1c(NCc2c[nH]c3ccccc23)nc2ccccc21	520259	DRVYOMZYFNAKKT-UHFFFAOYSA-N	290.370	4.150	0	40	CIAB	
Cc1nc(Nc2ccccc2Cl)c2ccsc2n1	1584291	VQLINDHBQWCPJM-UHFFFAOYSA-N	275.764	4.397	0	40	CIAB	
O=C(Cc1ccc(-c2ccccc2)cc1)C(F)(F)F	2579849	LSPJGYPVUHDDQR-UHFFFAOYSA-N	264.246	4.028	0	40	CIAB	
Cc1cc(C(=O)OCc2cccc3ccccc23)c(C)o1	3464061	MFBXIUJFSNSEDM-UHFFFAOYSA-N	280.323	4.407	0	40	CIAB	
Cn1c(-c2ccccc2)cnc1NCc1ccc(Cl)cc1	4678369	SBARPJOQBDVTRE-UHFFFAOYSA-N	297.789	4.353	0	40	CIAB	
O=C(O)c1ccccc1SCc1c(F)cccc1Cl	6226986	YSTASNFUSYEVMD-UHFFFAOYSA-N	296.750	4.470	0	40	CIAB	
CCCCCC(=O)Nc1ccccc1C(F)(F)F	6756185	XTMLIFGRIQYOJB-UHFFFAOYSA-N	259.271	4.224	0	40	CIAB	
C[C@@H](SCC(=O)Nc1ccccc1)c1ccccc1	7210484	DFAAIWXUPICNQB-CYBMUJFWSA-N	271.385	4.120	0	40	CIAB	
COc1ccc(OC)c(/C=C/c2ccnc3ccccc23)c1	8626498	SKSPBGAEBWSFCS-BQYQJAHWSA-N	291.350	4.422	0	40	CIAB	
CC[C@H](C)c1ccc(NCc2ccc(C(=O)O)o2)cc1	8702195	UXMZFKXOCNAVHM-NSHDSACASA-N	273.332	4.103	0	40	CIAB	
CCc1ccc(C(=S)NCc2ccccc2Cl)cc1	9188176	YTBQUOBYKMUXMD-UHFFFAOYSA-N	289.831	4.368	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)Nc1cccc(Cl)c1	13320078	FNHACSGNEPTNHC-UHFFFAOYSA-N	278.714	4.432	0	40	CIAB	
CC(C)(C)c1ccc(NC(=O)c2ccc[nH]c2=S)cc1	14064925	WIFSPAVRVFHZRX-UHFFFAOYSA-N	286.400	4.294	0	40	CIAB	
Cc1ccc(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1	15402719	SIZNLOLWEBVDBR-SQWLQELKSA-N	291.460	4.028	0	40	CIAB	
CCC[C@@H](C)NC(=O)c1sc(C)nc1-c1ccccc1	15583579	MQQARWOARCXXJY-LLVKDONJSA-N	288.416	4.037	0	40	CIAB	
CCN(Cc1cccc(F)c1)C(=O)Nc1ccc(C)cc1	18181851	YZCRWXVLSJJHEC-UHFFFAOYSA-N	286.350	4.188	0	40	CIAB	
Cc1ccc2nc(-c3cccc(F)c3)cc(C(=O)O)c2c1	19991491	JZYUEYVPXSOXFA-UHFFFAOYSA-N	281.286	4.048	0	40	CIAB	
CC(C)[C@H](C)N[C@H](C)c1cccc(Br)c1	20523302	HMHOSIVUHLORTE-WDEREUQCSA-N	270.214	4.144	0	40	CIAB	
CC(C)c1cccc2sc(NCc3cccnc3)nc12	36657576	BZMPTFAFZGGXFE-UHFFFAOYSA-N	283.400	4.427	0	40	CIAB	
CCCCCc1ccc(C(=O)c2cccc(C)n2)cc1	45028493	IJEYXUVVKRHJMH-UHFFFAOYSA-N	267.372	4.354	0	40	CIAB	
Cc1cc(F)ccc1C(=O)c1ccc(Br)cc1	55199046	JXODHMFVXUCZFV-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
COc1ccc(NCc2c(OC)ccc3ccccc23)cc1	58519252	QVQPKDVCBZKNDR-UHFFFAOYSA-N	293.366	4.469	0	40	CIAB	
Cc1cc([C@H]2CCCCN2Cc2ccccc2)cnc1S	72218287	VXJPPCHELVJYCR-QGZVFWFLSA-N	298.455	4.406	0	40	CIAB	
C[C@H]1[C@@H](c2ccccc2)CCN1C(=O)c1ccc(Cl)cc1	75107181	QINGXOAZNAYXQU-GUYCJALGSA-N	299.801	4.358	0	40	CIAB	
COCCCCC(=O)Nc1cccc(Nc2ccccc2)c1	79310315	LVVLKKACHZFCSJ-UHFFFAOYSA-N	298.386	4.185	0	40	CIAB	
O=C(C1CCCC1)N(Cc1ccoc1)Cc1cccs1	90747501	ASSRSLZLTZDAHD-UHFFFAOYSA-N	289.400	4.060	0	40	CIAB	
Clc1cc(Br)ccc1OC1CCCC1	118853156	JYNVTCHZALQTLV-UHFFFAOYSA-N	275.573	4.424	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc(OC(C)C)c2)c(C)c1	225006296	VHDWPLVCKMGYBQ-UHFFFAOYSA-N	283.371	4.343	0	40	CIAB	
CCc1ccccc1C[C@@H](Sc1ccccc1)C(=O)O	225041144	QUUNYVBLNYXGKD-MRXNPFEDSA-N	286.396	4.037	0	40	CIAB	
CCCCOc1ccc(CN[C@H](C)CC)cc1OCC	225157350	MXRBOUIMCNYJIP-CQSZACIVSA-N	279.424	4.152	0	40	CIAB	
CCOc1ccc(NC(=O)C(C)(C)C)c2ccccc12	225785774	NJZXFFZUPCVODK-UHFFFAOYSA-N	271.360	4.223	0	40	CIAB	
CCCC(=O)c1ccc(C(F)(F)F)cc1Cl	309559639	NZRSJYNIDHDTGX-UHFFFAOYSA-N	250.647	4.342	0	40	CIAB	
Cc1cc(C)c(NC(=O)Oc2ccccc2)c(C)c1	62700	UIKABEUAYKKEHR-UHFFFAOYSA-N	255.317	4.223	0	40	CIAB	
CC1=CC(C)(C)N(C(=O)Cc2ccccc2)c2ccccc21	974714	MHVOYPWWZDLWGL-UHFFFAOYSA-N	291.394	4.458	0	40	CIAB	
CC[C@H]1CCCCN1C(=O)CSc1ccccc1Cl	3221502	HNBPWAUZBHWYTR-LBPRGKRZSA-N	297.851	4.223	0	40	CIAB	
COc1cccc2c1CCC1=C2CC[C@H]2C[C@H](O)CC[C@]12C	4529717	MMEWPAVSFKMBDM-MNVSYLFESA-N	298.426	4.356	0	40	CIAB	
CC(C)[C@@H](N)CC(c1ccccc1)c1ccccc1	5457752	CUSQLKIZSSMRDM-SFHVURJKSA-N	253.389	4.192	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccccc2OC(F)F)c1C	5512286	IAUYUBUSVCVFAT-UHFFFAOYSA-N	291.297	4.157	0	40	CIAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)/C=C/c1cccc(Cl)c1	5528064	JSESHOCXIREMQL-WGVUZWOWSA-N	277.795	4.143	0	40	CIAB	
O=C1c2ccccc2[C@H](c2ccccc2)N1c1ccccc1	5604409	JWQWDJIMEOIVTP-IBGZPJMESA-N	285.346	4.436	0	40	CIAB	
Cc1ccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)s1	6430672	HTDXMOKFUKUDMK-VQHVLOKHSA-N	295.363	4.473	0	40	CIAB	
C[C@@H]1C[C@@H](C)CN(C(=S)Nc2ccc(Cl)cc2)C1	6468413	GUYIESZPBFEICA-GHMZBOCLSA-N	282.840	4.015	0	40	CIAB	
CC(C)CC[C@H](CCNCc1cccnc1)c1ccco1	6673124	WXOHINPFBNPOSN-QGZVFWFLSA-N	286.419	4.374	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1C	6784374	NKTKYPFFGLWMHE-DUVNUKRYSA-N	290.476	4.415	0	40	CIAB	
Cc1ccccc1-c1nc(-c2ccc(N)cc2)cs1	11568309	LWKWWTXWWJNEBY-UHFFFAOYSA-N	266.369	4.368	0	40	CIAB	
CC(C)c1cccc(NC(=O)Cc2cccs2)c1	12784723	YVQPUBKNRFWHSO-UHFFFAOYSA-N	259.374	4.053	0	40	CIAB	
Cc1ccc(NC(=O)N(Cc2ccc(F)cc2)C2CC2)cc1	12911108	LAEIWJSIPXWEQT-UHFFFAOYSA-N	298.361	4.331	0	40	CIAB	
Cc1cccc([C@@H]2SCc3nc4ccccc4n32)c1	13216631	DXMCBXOONDVGLN-INIZCTEOSA-N	266.369	4.138	0	40	CIAB	
CNc1ccc(-c2nc3ccc(C)cc3s2)cc1	13522707	GGFYWXBSNMOKOK-UHFFFAOYSA-N	254.358	4.313	0	40	CIAB	
CCCCNC(=S)Nc1ccccc1C(C)(C)C	13794024	DGGAGKARQMHFPA-UHFFFAOYSA-N	264.438	4.071	0	40	CIAB	
Cc1ccc(C)c([C@H](C)NC(=O)c2sccc2C)c1	14573614	XBYCDIXDLSIHHS-ZDUSSCGKSA-N	273.401	4.164	0	40	CIAB	
CC[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	15442983	MBQJJEHEDHLDBO-SECBINFHSA-N	272.188	4.168	0	40	CIAB	
CC[C@@H](C)Sc1nnc(C)c2cnn(-c3ccccc3)c12	23137552	CTZHXJSDMFQBED-LLVKDONJSA-N	298.415	4.015	0	40	CIAB	
Cc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(C)cc2)cc1	30851785	RLNLYVBDIWOKQP-ISBHARSQSA-N	279.383	4.194	0	40	CIAB	
Cc1cc(C)cc(CN2CCC[C@@H](C(F)(F)F)C2)c1	39985836	HQJRXWTYWSISFZ-CQSZACIVSA-N	271.326	4.078	0	40	CIAB	
O=C([C@H]1CC=CCC1)N(C1CC1)[C@@H]1CCc2ccccc21	40155088	HHCFVICEUQUSNA-MAUKXSAKSA-N	281.399	4.021	0	40	CIAB	
Clc1cccc(-c2cncc(Br)c2)c1	40448370	YEFLJKWCTTZYOE-UHFFFAOYSA-N	268.541	4.165	0	40	CIAB	
c1ccc(CC2CCN(c3ccccc3)CC2)cc1	71711558	DTJHJRXAYBFTDF-UHFFFAOYSA-N	251.373	4.146	0	40	CIAB	
Cc1cccc(C=O)c1OCc1ccc(Cl)cc1	95095115	HTLLSUAOQPDEMX-UHFFFAOYSA-N	260.720	4.040	0	40	CIAB	
CC1=CCC[C@H](C)[C@@H]1CN(C)[C@@H](C)c1ccccn1	97164480	ZLYLNQCODJGKTC-HRCADAONSA-N	258.409	4.067	0	40	CIAB	
CCc1ccc(CCC(=O)NC[C@@H](C)c2ccccc2)cc1	224595690	CSZBQOJXESMNDN-MRXNPFEDSA-N	295.426	4.102	0	40	CIAB	
O=C(c1ccc(C(F)(F)F)c(Cl)c1)C1CCC1	575360984	YADFROMOVGVLTF-UHFFFAOYSA-N	262.658	4.342	0	40	CIAB	
Cc1ccc(C(C)C)c(OC(=O)Cc2ccccc2F)c1	363397	BUVYRMALOCMABC-UHFFFAOYSA-N	286.346	4.406	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2c(C)cc(C)cc2C)c1	505713	HDQQTSRNCCMJQP-UHFFFAOYSA-N	267.372	4.481	0	40	CIAB	
FC(F)(F)c1cccc(N2Cc3ccccc3C2)c1	559676	HGAULHVOKRFGLQ-UHFFFAOYSA-N	263.262	4.226	0	40	CIAB	
Cc1ccc(C)c(NC(=O)NCc2ccc(Cl)cc2)c1	1741847	VNBHOFZERQXOFW-UHFFFAOYSA-N	288.778	4.279	0	40	CIAB	in-vitro
CC(=O)c1ccccc1NC(=O)C[C@@H](C)c1ccccc1	3427521	LWXARKIYUFKQTP-CYBMUJFWSA-N	281.355	4.022	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1cccc2cccnc12	4659243	XKYJVKIACYPLPE-CYBMUJFWSA-N	270.376	4.390	0	40	CIAB	
C[C@H](CN(C)C)N1c2ccccc2Sc2ccccc21	5141705	CGNHCKZJGQDWBG-CYBMUJFWSA-N	284.428	4.239	0	40	CIAB	in-vitro
CC[n+]1ccc(/C=C\c2c(Cl)cccc2Cl)cc1	5159177	ZQLZPQSDPYUPLW-SREVYHEPSA-N	279.190	4.471	0	40	CIAB	
O=C(Nc1cc(F)ccc1F)c1c(F)cccc1Cl	6376589	DKYYLWVXFFXPJL-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
CCC(CC)NC(=S)Nc1ccc(C)c(Cl)c1	7571886	GEQABNCXCYJLOJ-UHFFFAOYSA-N	270.829	4.123	0	40	CIAB	
C[C@H](NC(=O)c1ccccc1)c1ccc2c(c1)CCCC2	7705997	GNCNIPPOTYDCDR-AWEZNQCLSA-N	279.383	4.056	0	40	CIAB	
O=C(NC1c2ccccc2-c2ccccc21)[C@H]1CC=CCC1	9364904	GTLJIFJVRANXQW-AWEZNQCLSA-N	289.378	4.229	0	40	CIAB	
CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(C)c(C)c1	14013230	CJTNDXGTLJJMGK-SFHVURJKSA-N	297.398	4.408	0	40	CIAB	
Cc1ccccc1NC(=O)CSCc1ccccc1F	23410859	HEDCEGWHQAIVSI-UHFFFAOYSA-N	289.375	4.006	0	40	CIAB	
CSc1ccc([C@H](C)NC(=O)Cc2ccccc2C)cc1	27160966	APIMRCMSMPWIOM-AWEZNQCLSA-N	299.439	4.137	0	40	CIAB	
CCCc1ccc(-c2ccc(C(=O)OCC)cc2)cc1	43503663	IBHYKOPEQZFLFH-UHFFFAOYSA-N	268.356	4.483	0	40	CIAB	
Cc1ccc([C@@H](C)N(C)c2ncnc3ccsc23)s1	49321427	YLBABCTYQOVNJG-SNVBAGLBSA-N	289.429	4.259	0	40	CIAB	
CC[C@H]1C(=O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	55562796	MLPXDRONNNYCQN-JENIJYKNSA-N	279.383	4.058	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc3ccc(O)cc23)s1	95431489	AKMQGVFJAXYQEK-UHFFFAOYSA-N	283.352	4.168	0	40	CIAB	
Cc1ccc(C2=NC(S)=N[C@@H]2c2ccc(C)cc2)cc1	100979715	HJCHOZPCVPIIBY-OAHLLOKOSA-N	280.396	4.133	0	40	CIAB	
Cc1cccc(-c2nc(Cl)nc(-c3cccc(C)c3)n2)c1	164415701	YYJBXOPNDLZGDB-UHFFFAOYSA-N	295.773	4.476	0	40	CIAB	
CCCOc1ccc2c(c1)c(CNCC)c(C)n2C(C)C	223764113	IKYGFMWVLLTRFI-UHFFFAOYSA-N	288.435	4.429	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)CCCC3)cc1	225629782	DGQHQBDXIJJQIR-HNNXBMFYSA-N	293.410	4.365	0	40	CIAB	
O=C(/C=C/c1ccccc1)NC1(c2cccs2)CCCC1	390828118	OWLMERMLBPGSCU-ZHACJKMWSA-N	297.423	4.347	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2	998984	VQRWDUMGQKOVHE-QJPTWQEYSA-N	263.768	4.023	0	40	CIAB	
C[C@H]1CCC[C@H](C)N1C(=O)CSc1ccc(Cl)cc1	3233396	QACVDGGTRYMQGD-RYUDHWBXSA-N	297.851	4.222	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H]2CCCC[C@H]2C)cc1C	3438100	BZLPFFKGBJXKGN-IUODEOHRSA-N	276.449	4.169	0	40	CIAB	
Cc1ccc(CNC(=O)CSc2cc(C)ccc2C)cc1	3499223	VGHKLXGKNGIRHR-UHFFFAOYSA-N	299.439	4.020	0	40	CIAB	
COc1ccccc1C(=O)Nc1ccc(F)c2ccccc12	5721192	IMDYCORZJJGVPL-UHFFFAOYSA-N	295.313	4.240	0	40	CIAB	
COc1cccc(C(=O)Nc2ccc(C(C)(C)C)cc2)c1	6214486	IIEMRCCOOBSZQB-UHFFFAOYSA-N	283.371	4.245	0	40	CIAB	
O=C(CSC1CCCCC1)Nc1ccc(Cl)cc1	6472417	DUKVYIIPBXOZQZ-UHFFFAOYSA-N	283.824	4.344	0	40	CIAB	
Cc1cc(C)nc(SCc2ccc(F)cc2Cl)n1	6826192	OXAWIDWLBBIJHI-UHFFFAOYSA-N	282.771	4.178	0	40	CIAB	
Cc1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1C	8291692	KPAWBHKBJOGQNQ-UHFFFAOYSA-N	299.345	4.044	0	40	CIAB	
COc1ccc(NC(=O)N[C@@H](C)c2ccc(C)cc2C)cc1	8369788	SBZHQCZZNFTFKC-AWEZNQCLSA-N	298.386	4.195	0	40	CIAB	
Cc1ccc2c(O)c(CN3CCC[C@H](C)C3)c(C)nc2c1C	8714133	WBUZSRRTVMOMEV-LBPRGKRZSA-N	298.430	4.098	0	40	CIAB	
COc1c(C)cccc1C(=O)Nc1ccc(C(C)C)cc1	9141465	IDAFHKBCDDIMFW-UHFFFAOYSA-N	283.371	4.379	0	40	CIAB	
Cc1ccc(SCCNC(=O)c2ccc(C)cc2C)cc1	9888985	VOXBSSAUTYEZLF-UHFFFAOYSA-N	299.439	4.134	0	40	CIAB	
Cc1cccc(-n2ncc3c2CCC[C@@H]3NC2CCC2)c1C	12590117	HEINPPJOFOWEIT-KRWDZBQOSA-N	295.430	4.009	0	40	CIAB	
Cc1sc2ncnc(NC3CCC(C)CC3)c2c1C	13137495	LRNYYVUFLAQKTJ-UHFFFAOYSA-N	275.421	4.299	0	40	CIAB	
CCc1ccccc1NC(=O)[C@H]1Cc2ccc(C)cc2S1	14049968	KXJFQSHCMRLPCZ-QGZVFWFLSA-N	297.423	4.213	0	40	CIAB	
C(=C1\CNC/C(=C\c2ccccc2)C1)\c1ccccc1	17380115	VJVSOFFOHNGRHQ-ZAORYEFMSA-N	261.368	4.147	0	40	CIAB	
CCOc1ccc(NC[C@H](C)Oc2cccc(C)c2)cc1	19737668	HORLRJDLDORBJE-HNNXBMFYSA-N	285.387	4.273	0	40	CIAB	
Cc1cc(OCCNc2ccccc2)ccc1Cl	19738027	LLZVQRAUQPDSHC-UHFFFAOYSA-N	261.752	4.139	0	40	CIAB	
CC(C)C[C@H](C)NC(=O)c1ccc2ccccc2c1	19897707	PFCZCUMWEPVFMO-ZDUSSCGKSA-N	255.361	4.004	0	40	CIAB	
COc1ccc(-c2csc3nc(C)nc(Cl)c23)cc1	19953556	JFZOGISMSLZENK-UHFFFAOYSA-N	290.775	4.329	0	40	CIAB	
O=C(NC1CC1)/C(=C/c1ccccc1)c1ccc(Cl)cc1	33002053	WKPJTKNMFNARKL-SFQUDFHCSA-N	297.785	4.159	0	40	CIAB	
Cc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1ccc(Cl)cc1	33716483	MYDMZCBPIPOOQR-QGZVFWFLSA-N	296.801	4.365	0	40	CIAB	
O=C(c1ccccc1Cl)c1c[nH]c2ccccc12	37361391	LMRPHAPQBODSIA-UHFFFAOYSA-N	255.704	4.052	0	40	CIAB	
CCc1cccc(C)c1NC(=O)NC1CCCCCC1	40023768	ALWDLMHAKXJXKJ-UHFFFAOYSA-N	274.408	4.402	0	40	CIAB	
CNc1nc(Nc2ccccc2Cl)nc2ccccc12	41146522	BNEDQLXPIDKKIU-UHFFFAOYSA-N	284.750	4.069	0	40	CIAB	
Cc1cc(C)cc(C(=O)c2cncc3ccccc23)c1	45028932	OJNZLVDSTFJJEX-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
c1cnc2ccc(Oc3ncnc4ccsc34)cc2c1	49390964	WRSBNMQXXUUJFD-UHFFFAOYSA-N	279.324	4.032	0	40	CIAB	
c1ccc(Cc2nc3ccccc3n2-c2ccncc2)cc1	76043901	COJLABMDLNRENF-UHFFFAOYSA-N	285.350	4.011	0	40	CIAB	
O=C(c1cc(F)c(F)c(F)c1)c1cc(Cl)ccc1F	95917368	CSXICBQAQBLDHB-UHFFFAOYSA-N	288.627	4.127	0	40	CIAB	
c1ccc(/N=c2/snc(-c3ccccc3)s2)cc1	104276901	NZGRFRUVQVRRPD-CCEZHUSRSA-N	270.382	4.104	0	40	CIAB	
CC1=Nc2ccccc2[C@@H](OCc2ccccc2)C1	227148573	XKGGEOLFUOFSMI-KRWDZBQOSA-N	251.329	4.441	0	40	CIAB	
Cc1ccnc(-c2noc(-c3cccc4ccsc34)n2)c1	518152666	SNTAVTWCGIKJNI-UHFFFAOYSA-N	293.351	4.322	0	40	CIAB	
CCc1c(-c2ccccc2)[nH]c2cc(C)ccc2c1=O	685938320	HGQYZKPSXVQFRN-UHFFFAOYSA-N	263.340	4.066	0	40	CIAB	
COc1ccc([C@H]2C[C@@]2(C)c2ccc(OC)cc2)cc1	270793	CRYVRIAEQYKJHB-MSOLQXFVSA-N	268.356	4.149	0	40	CIAB	
Cc1cc(C)cc(C(=O)CCc2cccc(F)c2)c1	2517341	ATHUYAOKIZBTTN-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
Cc1ccccc1NC(=O)CSCCCc1ccccc1	2617507	JOQPANAMDQISDM-UHFFFAOYSA-N	299.439	4.300	0	40	CIAB	
Nc1c2c(nc3cccc(Cl)c13)N(c1ccccc1)CC2	4623583	DCCKMZCHOVMDSU-UHFFFAOYSA-N	295.773	4.165	0	40	CIAB	
CCC[C@H]1O[C@](CC)(c2ccccc2)OC[C@H]1CC	4748205	KWXJISXASFPTEY-DJIMGWMZSA-N	262.393	4.491	0	40	CIAB	
NC(=O)[C@@H](Sc1ccc2ccccc2c1)c1ccccc1	12820708	GEWSWQZIHQZYLA-KRWDZBQOSA-N	293.391	4.159	0	40	CIAB	
CCCCCCOc1cccc(Br)c1	16638335	JVYXVTVHYHKYSY-UHFFFAOYSA-N	257.171	4.408	0	40	CIAB	
CC(C)(C)C[C@@H](O)COC1CCC(C(C)(C)C)CC1	28629208	MEDLMDWKXLZFBR-SHARSMKWSA-N	270.457	4.405	0	40	CIAB	
CCc1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1	31675044	UGBVXGPPOYXZMQ-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
Cc1cc(Br)cn2cc(-c3ccccc3)nc12	32508811	OAHOBRUVPSCGSO-UHFFFAOYSA-N	287.160	4.072	0	40	CIAB	
Cc1cc(C)c(C)c(S[C@H](C(N)=O)c2ccccc2)c1C	32878964	VIKWOWPKAWWOPZ-KRWDZBQOSA-N	299.439	4.239	0	40	CIAB	
O=C(c1ccc(Br)s1)C1CCCCC1	36174994	HLPHOCGJBNCPMF-UHFFFAOYSA-N	273.195	4.274	0	40	CIAB	
COc1cccc(NCc2cc(C)c(C)cc2C)c1	37215488	DLRHSVKQKUCBTH-UHFFFAOYSA-N	255.361	4.233	0	40	CIAB	
O=C(Cc1cccs1)c1ccc(Cl)c(Cl)c1	38126047	WHXXUEKFQNAMIX-UHFFFAOYSA-N	271.168	4.480	0	40	CIAB	
Fc1ccccc1OCc1ccc(Br)cc1	42199910	LLONIGKHGPGWCQ-UHFFFAOYSA-N	281.124	4.167	0	40	CIAB	
O=C(c1ccsc1)c1c(Cl)cccc1Cl	43210316	LSYGAEQKQMCGSX-UHFFFAOYSA-N	257.141	4.286	0	40	CIAB	
Clc1ccccc1[C@H]1NCc2ccccc2-n2cccc21	55211531	FKCSRQZNFKVXFD-GOSISDBHSA-N	294.785	4.323	0	40	CIAB	
CCCN1c2cc(F)c(C=O)cc2C(C)=CC1(C)C	113828081	KTBUXFXJVJYQRL-UHFFFAOYSA-N	261.340	4.050	0	40	CIAB	
CCCOC(=O)c1ccc(Nc2ccc(C)c(C)c2)c(N)c1	225419073	ONCPNJHCLYBNON-UHFFFAOYSA-N	298.386	4.196	0	40	CIAB	
C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)CC(=O)C[C@H]12	245239313	HPGVUTVMDZKEBU-ULVZMRLWSA-N	288.431	4.167	0	40	CIAB	
CCC(C)(C)c1ccc(CN[C@H](C)C2CCOCC2)cc1	508993260	YPBIVTOPOXSSKB-OAHLLOKOSA-N	289.463	4.279	0	40	CIAB	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1CCC2=O	394228	RAJWOBJTTGJROA-YKKKHBOYSA-N	288.431	4.167	0	40	CIAB	biogenic
Cc1ccc(S(=O)(=O)C2=CC[C@@H](C(C)(C)C)CC2)cc1	478263	ZRSLPZDOARNVAF-CQSZACIVSA-N	292.444	4.499	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)Cc1ccc(Cl)cc1	514075	YLRDQLWYWMDCQT-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
CCCn1c(-c2ccccc2)nc2nc3ccccc3nc21	537422	MVTXTCQWPCYKKZ-UHFFFAOYSA-N	288.354	4.057	0	40	CIAB	
Cc1ccc2c(c1)[C@H](c1cccc3ccccc13)OC2=O	1618261	LOUQMLNYAOBMLV-SFHVURJKSA-N	274.319	4.408	0	40	CIAB	
CCC[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	2042231	KWSWFFQKWIXKJP-MRXNPFEDSA-N	254.329	4.322	0	40	CIAB	
CCCC/C(=C/Nc1ccccc1C(=O)OC)CC	2285653	RRTGRAJPHHOKNP-OUKQBFOZSA-N	261.365	4.369	0	40	CIAB	
C[C@@H]1N[C@H]2CC(C)(C)CC[C@H]2c2c1[nH]c1ccccc21	4023359	GAYOPOORDLRTFT-LNSITVRQSA-N	268.404	4.494	0	40	CIAB	
COc1ccc(/C=C\c2nccc3ccccc23)cc1OC	5011466	YIPPOXZOZWCKNX-CLFYSBASSA-N	291.350	4.422	0	40	CIAB	
Cc1cc(=O)oc2cc3c(cc12)CCC1(CCC(C)CC1)O3	5354024	ZDHDSEDWFRKOSK-UHFFFAOYSA-N	298.382	4.375	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2)c(Cl)c1	5637349	IVAVWMXYTQMQGZ-LBPRGKRZSA-N	289.762	4.054	0	40	CIAB	
Cc1nc2ccccc2c(=S)n1-c1ccccc1	5799110	KBDVBPKCFRMICV-UHFFFAOYSA-N	252.342	4.063	0	40	CIAB	
CC[C@H](NC(=S)Nc1ccccc1F)c1ccccc1	7074058	HXYUEWRXLFLRAY-AWEZNQCLSA-N	288.391	4.263	0	40	CIAB	
CSc1nc(C)nc2scc(-c3cccs3)c12	9806837	BCKDAMNFUMVHQR-UHFFFAOYSA-N	278.427	4.450	0	40	CIAB	
CCCCCc1ccc(NC(=O)c2ccncc2)cc1	15741264	AFLVMTLGGRYVOL-UHFFFAOYSA-N	268.360	4.067	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccccc2C)c(F)c1	16181625	ZYVUIMRWVAIOCC-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
CC1CCC(Nc2ccc(Br)cc2)CC1	19772258	YUBJWEDGCVQHQJ-UHFFFAOYSA-N	268.198	4.440	0	40	CIAB	
CCOc1ccc(CNc2ccc(C)cc2)cc1OC	20092751	PMNYVRCIUVEHPY-UHFFFAOYSA-N	271.360	4.014	0	40	CIAB	
Cc1ccc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)o1	21019812	JDVQOLIGMJTCDW-IILDEKEXSA-N	273.420	4.283	0	40	CIAB	
C[C@H](NC(=O)C1CCCC1)c1ccc(Cl)cc1Cl	23555579	AWFOICRUVLUEBN-VIFPVBQESA-N	286.202	4.361	0	40	CIAB	
CC[C@@]1(C)[C@@]2(c3ccccc3)N=N[C@]1(C)[C@@H]1C=C[C@@H]12	45071270	UKTLNKJCFDGWLI-JJTUDDRGSA-N	252.361	4.339	0	40	CIAB	
CC(C)CCN1Cc2ccc(NC(=O)CC(C)C)cc2C1	58307559	PUJVPZOYAUAAGP-UHFFFAOYSA-N	288.435	4.033	0	40	CIAB	
Cc1occc1C(=O)Oc1ccc(-c2ccccc2)cc1	59497581	HQZQWYZXLIJNGV-UHFFFAOYSA-N	278.307	4.474	0	40	CIAB	
Cc1ccc(O)c(C(=O)c2cnc3cc(C)c(C)cc3c2)c1	71185266	WVYOQVSNBUNVBY-UHFFFAOYSA-N	291.350	4.097	0	40	CIAB	
Cc1cc(OCc2ccccc2)ccc1C(=O)C1CC1	82721980	ZYOXBMCQXHKNSH-UHFFFAOYSA-N	266.340	4.167	0	40	CIAB	
CCc1nnc([C@@H](C)S[C@H]2CCc3ccc(F)cc32)o1	95412931	DQKAXDQADUIOSS-RNCFNFMXSA-N	292.379	4.253	0	40	CIAB	
Clc1nc2c(Cl)cccc2cc1Br	96515803	SGXYUICTXXIROV-UHFFFAOYSA-N	276.948	4.304	0	40	CIAB	
Nc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)cs1	98137300	SKFDQIWSTJNSAU-UHFFFAOYSA-N	278.686	4.065	0	40	CIAB	
CCCNCc1c(C)n(CCC)c2ccc(OCC)cc12	223766218	VJGLJTNPYPKPOC-UHFFFAOYSA-N	288.435	4.258	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)CC(c1ccccc1)c1ccccc1	225212255	NANLXEWWCYFHDH-MRXNPFEDSA-N	295.426	4.369	0	40	CIAB	
CCCC[C@](C)(OCCC)C(=O)Nc1ccc(OC)cc1	225743723	DUDADZRFFUZOGB-KRWDZBQOSA-N	293.407	4.009	0	40	CIAB	
c1ccc(CNC[C@H]2C[C@]23CCCc2ccccc23)cc1	521398171	RFBRUKMQSQFPMV-UYAOXDASSA-N	277.411	4.070	0	40	CIAB	
O=C1c2ccccc2CCc2ccc3ccccc3c21	971588	XZEFEIXRLDXLPK-UHFFFAOYSA-N	258.320	4.169	0	40	CIAB	
CCCC1(C)COC(c2ccccc2Cl)OC1	1686287	IJRSYXGYTOZFJR-UHFFFAOYSA-N	254.757	4.192	0	40	CIAB	
O=C1[C@@H]2CC[C@@H](C2)C1(Cc1ccccc1)Cc1ccccc1	1870530	VLKHJAWHRIJHMX-MOPGFXCFSA-N	290.406	4.457	0	40	CIAB	
CC(C)[C@@H](CCNCc1ccco1)[C@@H]1CCOC(C)(C)C1	2107562	HNVRQBGJTGWGDS-NVXWUHKLSA-N	293.451	4.237	0	40	CIAB	biogenic
COc1ccc(C(=O)CCc2c(C)cccc2C)cc1	2517581	ZCUQQCRMZMATNI-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
NC1=C(c2nc3ccccc3s2)C[C@@H](c2ccccc2)O1	2619133	BCHALBLSORDAPQ-AWEZNQCLSA-N	294.379	4.085	0	40	CIAB	
Cc1nnsc1Sc1ccc(Cl)cc1Cl	3125247	VVLRBHMLHVRWTG-UHFFFAOYSA-N	277.201	4.305	0	40	CIAB	
CCC[C@H](C)NC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3	3406862	WNZIUUPWGDRSJX-OLZOCXBDSA-N	298.430	4.211	0	40	CIAB	
CCc1ccccc1NC(=O)CCc1c[nH]c2ccccc12	3518874	QZIYPSSXICOIHC-UHFFFAOYSA-N	292.382	4.302	0	40	CIAB	
O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc(Cl)c1	5557282	RJWPXNVGWIJUNQ-UHFFFAOYSA-N	289.806	4.039	0	40	CIAB	
C[C@]1(c2cccc3ccccc23)OC(=O)c2cccc(F)c21	5889503	KVHNVLVEIQOBMT-LJQANCHMSA-N	292.309	4.413	0	40	CIAB	
CN[C@H](Cc1ccccc1)c1ccc(OC)c2ccccc12	6481898	LYSYLZHEUWFRDS-LJQANCHMSA-N	291.394	4.352	0	40	CIAB	
O=C(CCSc1ccccc1)Nc1ccc(F)c(F)c1	8035314	PMEWNXHMXYDTNL-UHFFFAOYSA-N	293.338	4.086	0	40	CIAB	
c1ccc2sc(-c3csc(N4CCCC4)n3)nc2c1	8324648	XQCVOYHBUMWMRI-UHFFFAOYSA-N	287.413	4.020	0	40	CIAB	
Cc1ccc2oc(C(=O)Nc3ccccc3Cl)cc2n1	8793845	VRIVWJAXLJRHRV-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1C	13137922	NKTKYPFFGLWMHE-XNRPHZJLSA-N	290.476	4.415	0	40	CIAB	
Cc1c(Cl)cccc1NC(=S)N1C[C@@H](C)C[C@H](C)C1	13827309	YYWYZLTUHDYMMQ-QWRGUYRKSA-N	296.867	4.323	0	40	CIAB	
Cc1cc(OCc2cccc3ccccc23)ccc1N	14630780	HRYZQEIOXZHMFA-UHFFFAOYSA-N	263.340	4.309	0	40	CIAB	
C[C@H]1Cc2ccccc2N1C(=O)c1ccc2c(c1)CCCC2	17334761	UOHAPEPWHCZAGX-AWEZNQCLSA-N	291.394	4.157	0	40	CIAB	
CCc1ccc(-c2nc(-c3ccc(O)cc3O)cs2)cc1	18941336	HQVAKUNSWHCUFI-UHFFFAOYSA-N	297.379	4.451	0	40	CIAB	
FC(F)(F)c1ccc(NCc2ccccc2)cc1	20023009	ZARPPEQBQHAQLS-UHFFFAOYSA-N	251.251	4.318	0	40	CIAB	
CCN(C(=O)Nc1ccccc1)[C@@H](C)c1cccc(OC)c1	32927845	GUKPWNCCLIAKIQ-AWEZNQCLSA-N	298.386	4.310	0	40	CIAB	
Cc1ccc(-c2noc(-c3ccc(Cl)nc3)n2)cc1C	89262777	YKICJJGLKDTQSY-UHFFFAOYSA-N	285.734	4.069	0	40	CIAB	
Cc1cccc(C(=O)CC2(CC(=O)O)CCCCC2)c1C	95634232	XSKDEOXTXQSTJD-UHFFFAOYSA-N	288.387	4.301	0	40	CIAB	
CC(C)CCOc1c(F)cc(C(=O)C(F)(F)F)cc1F	95732745	UMHFOVGAHMBMQG-UHFFFAOYSA-N	296.235	4.135	0	40	CIAB	
CN(C)c1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1	95916763	BPGNKERXYZMVNC-UHFFFAOYSA-N	294.181	4.290	0	40	CIAB	
Cc1nc2ccccc2nc1S[C@H](C)c1nccs1	96010409	ZVSGVQXFNNNMQT-SNVBAGLBSA-N	287.413	4.248	0	40	CIAB	
Cc1cc(N)c(NCCCc2c(F)cccc2F)cc1C	167575035	LMBLVZFVPOYFGP-UHFFFAOYSA-N	290.357	4.209	0	40	CIAB	
CC(C)C(NC(=O)COc1ccc2ccccc2c1)C(C)C	222832007	NJPKKMXHQFXMNX-UHFFFAOYSA-N	299.414	4.015	0	40	CIAB	
CC(C)(C)c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1	225013627	KTQLRUKDTSHULR-KRWDZBQOSA-N	298.382	4.059	0	40	CIAB	
CCCCN[C@@H](C)c1cccc(OC2CCCC2)c1	225163631	HMQVONLZXNUUJF-AWEZNQCLSA-N	261.409	4.459	0	40	CIAB	
Nc1ccc(Cl)cc1-c1nc2ccccc2s1	570494	ULULTMFBERDAAS-UHFFFAOYSA-N	260.749	4.199	0	40	CIAB	
O=C1c2c(ccc3c2CCCC3)CC12Cc1ccccc1C2	1855389	NOSWRHVFVLJEKO-UHFFFAOYSA-N	288.390	4.089	0	40	CIAB	
Cc1ccc(NC(=O)CSCc2cccc(C)c2)cc1	1892677	KIYXOBXXKZLQQM-UHFFFAOYSA-N	285.412	4.175	0	40	CIAB	
C[C@H]1CCCC[C@H]1NC(=O)c1ccc(C(F)(F)F)cc1	2644644	QVNQIDYSTHXUEK-GXFFZTMASA-N	285.309	4.014	0	40	CIAB	
Cc1cccc2c(C(=O)O)cc(-c3ccc(F)cc3)nc12	3757810	BUHYMWMBQXWJDQ-UHFFFAOYSA-N	281.286	4.048	0	40	CIAB	
CC(C)=C[C@@H]1Oc2ccccc2[C@@H]2O[C@@H](C)[C@H](C)[C@@H]12	4026163	AMUXLNCGHIVWHK-NXAPBCJLSA-N	258.361	4.126	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1ccc(Cl)cc1	4666255	VATULONORFTEPN-NSHDSACASA-N	253.773	4.495	0	40	CIAB	
COc1ccn(-c2ccccc2C(F)(F)F)c1SC	5393987	HTFIBDDANSLWQI-UHFFFAOYSA-N	287.306	4.227	0	40	CIAB	
CSc1ccc(NC(=O)/C=C/c2cccs2)cc1	8049183	PKIXLEHUUZJKPY-CMDGGOBGSA-N	275.398	4.122	0	40	CIAB	
Cc1nc(C)c(C(=O)Nc2ccccc2C(C)C)s1	8324169	HSKNEIYGNWSACX-UHFFFAOYSA-N	274.389	4.136	0	40	CIAB	
CCOC(=O)C[C@@H](CCC(C)C)[C@@H]1CCOC(C)(C)C1	12297126	CNGOEQUGNGJBHE-HUUCEWRRSA-N	284.440	4.197	0	40	CIAB	biogenic
Cc1cccc2cc3c(nc12)N(C(=O)C1CCCCC1)CC3	15841986	FNHRFKYDMDOHJT-UHFFFAOYSA-N	294.398	4.013	0	40	CIAB	
Fc1ccc(NCc2ccc(Br)cc2)cc1	19941953	XNPKTLAZMJUIHZ-UHFFFAOYSA-N	280.140	4.200	0	40	CIAB	
CC[C@H](NC(=O)Nc1ccc2c(c1)CCC2)c1ccccc1	20573046	SAGFNSKQTGAVLU-SFHVURJKSA-N	294.398	4.448	0	40	CIAB	
CCCC(=O)Nc1nc2c(s1)CC[C@H](C(C)(C)C)C2	27583365	MPZFKPVXGCPZDV-JTQLQIEISA-N	280.437	4.033	0	40	CIAB	
Cc1ccc2oc([C@H]3CCN(C4CCCCC4)C3)nc2c1	35446478	POVMGMWQKIJOMC-AWEZNQCLSA-N	284.403	4.258	0	40	CIAB	biogenic,in-vitro
O=C(c1ccc(F)cc1F)c1c[nH]c2cc(Cl)ccc12	37367956	LWPNPVXPPVYZMN-UHFFFAOYSA-N	291.684	4.331	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)NCCCOC(C)C	40526105	QPCZQCOVSZYUIB-UHFFFAOYSA-N	292.423	4.055	0	40	CIAB	
CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(C)cc1	44842215	WPMRBMURMWBDQD-KRWDZBQOSA-N	297.398	4.408	0	40	CIAB	
Cc1ccc(C)c(CC(=O)N[C@H]2CCCc3ccccc32)c1	44885590	BHXVJRBAOKTCAL-IBGZPJMESA-N	293.410	4.040	0	40	CIAB	
CCC[C@@H](C)C(=O)c1ccc2cc(OC)ccc2c1	49955640	VMNGYNFSQKTXRX-GFCCVEGCSA-N	256.345	4.467	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@@H](C)c2ccccc2)c1	85423392	QAVXIMOCZPWNSP-AWEZNQCLSA-N	253.345	4.046	0	40	CIAB	
CCC(CC)C(=O)c1cc(Br)cs1	87169258	GCHFVLCXUYHFNT-UHFFFAOYSA-N	261.184	4.130	0	40	CIAB	
CCCN(CCC)c1ccc(Br)c(F)c1	95915887	HKIXCSFJGDTZGY-UHFFFAOYSA-N	274.177	4.215	0	40	CIAB	
CC(C)(C)Oc1ccc(C(=O)c2ccc(F)cc2F)cc1	95916082	HRMTXDVGGXUMAR-UHFFFAOYSA-N	290.309	4.373	0	40	CIAB	
CCc1c(Cl)nc(-c2ccc(OC)cc2)nc1Cl	110621330	RZTAQTRXCPHAQJ-UHFFFAOYSA-N	283.158	4.021	0	40	CIAB	
CC(C)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	139531086	QWRVQQNDECYUKC-UHFFFAOYSA-N	298.226	4.492	0	40	CIAB	
Cc1ccc2nc(Cc3cccc(Cl)c3)oc2c1	199743878	MMBLKUBFLIOURM-UHFFFAOYSA-N	257.720	4.380	0	40	CIAB	
Cc1cc(C)c([C@H](C)NC(=O)Cc2ccc(F)cc2)cc1C	223495912	PVRBJCNIEOWNSP-HNNXBMFYSA-N	299.389	4.171	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1	408705311	BXLYHOOJDYQNJJ-OLZOCXBDSA-N	297.826	4.029	0	40	CIAB	
FC(F)(F)CCOCc1nn(C2CCCC2)cc1Cl	408717380	ZFBXWHPZXULAII-UHFFFAOYSA-N	296.720	4.121	0	40	CIAB	
Fc1ccccc1[C@@H]1CCN(c2ncc(Cl)cc2F)C1	549197118	XFLHVMJQTHQAQO-SNVBAGLBSA-N	294.732	4.007	0	40	CIAB	
Cc1cc(=O)oc2cc3occ(C(C)(C)C)c3cc12	489459	FFEKTHMCLWUJAF-UHFFFAOYSA-N	256.301	4.145	0	40	CIAB	biogenic
Cc1cc2c(cc1C)CN(c1cccc(Cl)c1)C2	559658	CPXZLSNGIYGOCO-UHFFFAOYSA-N	257.764	4.477	0	40	CIAB	
Cc1ccccc1NC(=O)C1(c2ccccc2)CCCC1	991507	WZFNGBMMQYCUQV-UHFFFAOYSA-N	279.383	4.446	0	40	CIAB	
Oc1ccc(Cl)cc1Nc1cc(-c2ccccc2)ncn1	1286902	ARYDZJCUYOVAGY-UHFFFAOYSA-N	297.745	4.246	0	40	CIAB	
C1=CC[C@@H]([C@@H](Cc2ccccc2)N2CCCCC2)CC1	1665308	JEKBYDQYZBCRGR-RTBURBONSA-N	269.432	4.440	0	40	CIAB	
Cc1ccc(-c2csc(N3CCCCC3)n2)cc1C	3253951	ILUJZAAPPDNUJD-UHFFFAOYSA-N	272.417	4.417	0	40	CIAB	
CCOC(=O)[C@H](c1ccccc1)[C@@H](C)c1ccccc1	4974311	MPHDMYFGULPVHB-YOEHRIQHSA-N	268.356	4.137	0	40	CIAB	
CC[C@H](C)c1ccc2oc(-c3cc(N)ccc3O)nc2c1	5610946	BDESKZISGMGKRW-JTQLQIEISA-N	282.343	4.296	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc(Cl)c2Cl)o1	5618461	DYRQFIWHDNGRGG-UHFFFAOYSA-N	270.115	4.147	0	40	CIAB	
Cc1noc2ncnc(Oc3cc(Cl)ccc3Cl)c12	5724638	SJOHGIAVUSNVPG-UHFFFAOYSA-N	296.113	4.025	0	40	CIAB	
CCCOc1ccc(C(=O)Nc2cccc(C)c2)cc1	5952114	VEGDVINFQVQRFB-UHFFFAOYSA-N	269.344	4.036	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)/C=C\c1ccccc1	6130034	JHOSABSCZPNQBT-KHPPLWFESA-N	271.747	4.300	0	40	CIAB	
Cc1nc(-c2ccccc2)sc1C(=O)Oc1ccccc1	8060650	NSEVCZBOVYMGAO-UHFFFAOYSA-N	295.363	4.338	0	40	CIAB	
C/C=C/C=C/C(=O)Nc1ccc2c(c1)Cc1ccccc1-2	15982782	ORFBNWFSAKEADA-DSXPNFDZSA-N	275.351	4.329	0	40	CIAB	
O=C(c1ccc(Cl)cc1)N1CCC[C@@H]2CCCC[C@@H]21	16400805	ZIKQUZDSWWBNQL-WFASDCNBSA-N	277.795	4.135	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2ccccc2C)c(C)c1	17963554	BPZGXFIERDGJAT-HNNXBMFYSA-N	267.372	4.103	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1cc(F)ccc1OC	37362332	FEKGBBNGFLXCIM-LLVKDONJSA-N	252.329	4.233	0	40	CIAB	
Cc1ccc(C[S@](=O)Cc2cccc(Cl)c2)cc1	58282153	HLKNVBHMEOBQJR-GOSISDBHSA-N	278.804	4.097	0	40	CIAB	
Cc1cc(F)ccc1NC(=S)Nc1cc(F)ccc1F	71761185	BLAVDUBRIAMTPX-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
CCCCNc1ncccc1[C@@H]1CCCN1CCCC	72213603	LUNILNGTAWINIV-INIZCTEOSA-N	275.440	4.231	0	40	CIAB	
c1nnc(SCc2csc(C3CCCCC3)n2)s1	84338659	GSKBYBUMKNMRMA-UHFFFAOYSA-N	297.474	4.335	0	40	CIAB	
Cc1cc(O)c(C(C)C)cc1NC(=O)c1cccs1	88465875	FUYIWRRPPAVIRI-UHFFFAOYSA-N	275.373	4.138	0	40	CIAB	
CCc1ccc(-c2cc(-c3ccc(F)cc3)[nH]n2)cc1	95094745	DVIAOCNJWZGXIN-UHFFFAOYSA-N	266.319	4.445	0	40	CIAB	
O=C(c1ccc(F)c(Cl)c1)c1c(F)cc(F)cc1F	95916175	AAQPVCLEFQFKJF-UHFFFAOYSA-N	288.627	4.127	0	40	CIAB	
CC1(C)C(=O)C(C)(C)c2cc(-c3ccccc3C=O)ccc21	96171653	IKXDBDFFGJIDSL-UHFFFAOYSA-N	292.378	4.304	0	40	CIAB	
CC[C@@H](C(=O)c1cc(OC)cc(OC)c1)c1ccccc1	168606260	YQRGMGRFMSNPLJ-QGZVFWFLSA-N	284.355	4.080	0	40	CIAB	
Cc1c(C=O)c2cc(OCC(C)C)ccc2n1CC(C)C	217772841	QFGXSKHTEJEHQN-UHFFFAOYSA-N	287.403	4.453	0	40	CIAB	
CC[C@H](C)N1c2cc(OC)c(C=O)cc2[C@@H](C)CC1(C)C	223184102	WWDAKQILVKYZDP-STQMWFEESA-N	289.419	4.398	0	40	CIAB	
Cc1ccc(-c2nnc(-c3ccc4ncccc4c3)o2)cc1	1390563	VVFQVPAIRDCGCI-UHFFFAOYSA-N	287.322	4.260	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1cc(C)ccc1OC	2086322	PCRJBWOFJDEKFK-CYBMUJFWSA-N	263.381	4.159	0	40	CIAB	
C[C@@H]1C(O)[C@@H](C)[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	4119597	TUHNPNHADQMPAJ-OPMWNPIGSA-N	295.426	4.048	0	40	CIAB	
COc1ccc(-c2csc(-c3cccc(N)c3)n2)cc1	4245328	MXOJBVGDYVXKCZ-UHFFFAOYSA-N	282.368	4.068	0	40	CIAB	
Cc1cc(C)cc(NC(=O)COc2ccccc2C(C)C)c1	5539117	KXKZAZKBJFUJBH-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
Cc1ccc2[nH]c(SCc3nc4ccccc4o3)nc2c1	7901108	IAKLFUWVTRIFHW-UHFFFAOYSA-N	295.367	4.305	0	40	CIAB	
S=C(CC12CC3CC(CC(C3)C1)C2)N1CCCC1	10231845	BPFGOHQSXYXXKY-UHFFFAOYSA-N	263.450	4.016	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1c1ccc2ccccc2n1	12524619	SBPSMYAHKDSCGQ-CYBMUJFWSA-N	260.340	4.318	0	40	CIAB	
CC1=CC[C@@H]2[C@@H](C1)CN1CCc3c([nH]c4ccccc34)[C@@H]21	12658257	GOVTWXUTTQVUJX-IQUTYRLHSA-N	278.399	4.053	0	40	CIAB	biogenic
Fc1ccc(F)c(-c2csc(-c3ccco3)n2)c1	12941677	FYZKWYLYYYWRGJ-UHFFFAOYSA-N	263.268	4.348	0	40	CIAB	
CCC(=O)Nc1ncc(Cc2cccc(C)c2Cl)s1	12985418	FUZHQEKVTALSDD-UHFFFAOYSA-N	294.807	4.044	0	40	CIAB	
CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2ccc3[nH]ccc3c2)C1	13623895	URZDFIWYIIBQNA-KXBFYZLASA-N	296.414	4.209	0	40	CIAB	
Cc1cccc(OC[C@H](N)c2cccc3ccccc23)c1	21008650	POORJEFBOJKNTA-IBGZPJMESA-N	277.367	4.227	0	40	CIAB	
Clc1cccc(-c2nc(Cl)nn2-c2ccccc2)c1	22125652	OXPZBKNCSAYDBN-UHFFFAOYSA-N	290.153	4.241	0	40	CIAB	
CSc1c2c(nn1-c1ccccc1)-c1ccccc1CC2	26897234	DWTPTXGINNCIGM-UHFFFAOYSA-N	292.407	4.360	0	40	CIAB	
Cc1ccc(C)c(N(C(=O)c2csc(C)n2)C(C)C)c1	60379654	JCHILFVTAXIRRF-UHFFFAOYSA-N	288.416	4.124	0	40	CIAB	
c1ccc(C(OCc2ccncc2)c2ccccc2)cc1	71256394	CJWMKYLHEJNNHP-UHFFFAOYSA-N	275.351	4.388	0	40	CIAB	
CC1=C[C@@H](C)[C@@H]([C@H]2O[C@@H](C)CC(C)(C)O2)[C@@H](C)C1	100673002	LLZPBVFDZAVNIP-FQKPHLNHSA-N	252.398	4.155	0	40	CIAB	
c1cc(-c2nnc(C34CC5CC(CC(C5)C3)C4)s2)ccn1	199413757	LRXJVJOIZXLOLJ-UHFFFAOYSA-N	297.427	4.068	0	40	CIAB	
O=C(c1csc2ccccc12)C(F)(F)Br	199619427	ANVIMBIBGMJOHW-UHFFFAOYSA-N	291.116	4.072	0	40	CIAB	
Cc1ccccc1[C@H](NC(=S)Nc1cccnc1)C(C)C	225762621	QCYLMUMLVJRLTK-MRXNPFEDSA-N	299.443	4.074	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)Oc1cccc2c1CCC2	1676305	LMMLDHYTOYXHEV-UHFFFAOYSA-N	287.746	4.440	0	40	CIAB	
Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccccc1	2718323	JRJYPMDLONVDSX-UHFFFAOYSA-N	296.395	4.207	0	40	CIAB	
O=[P@]1(Oc2ccccc2)OCCCN1c1ccccc1	3099397	AIZYGPBOLHSADM-FQEVSTJZSA-N	289.271	4.100	0	40	CIAB	
Cc1cccc(OCCCn2c(C)nc3ccccc32)c1	4932265	HATXWLODLDOTGG-UHFFFAOYSA-N	280.371	4.122	0	40	CIAB	
O=C(/C=C/c1cccs1)Nc1ccccc1OC(F)F	7407157	NCVGQUDSHNKSMK-BQYQJAHWSA-N	295.310	4.001	0	40	CIAB	
CCCc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1	8095204	PDTQYWKSYYPZLL-UHFFFAOYSA-N	278.355	4.373	0	40	CIAB	
CCc1ccc2c(CC(=O)N[C@H]3CCCC[C@@H]3C)coc2c1	8275810	XMAYRLNYDITYRP-GUYCJALGSA-N	299.414	4.233	0	40	CIAB	
CSc1ccc(CN[C@H](C)c2ccccc2)cc1	8535336	TWFSYXJZNZOKTI-CYBMUJFWSA-N	257.402	4.259	0	40	CIAB	
COc1ccc(Oc2ccc(N)c(C(F)(F)F)c2)cc1	14630397	UMYXRWXUXCOXMQ-UHFFFAOYSA-N	283.249	4.089	0	40	CIAB	
COc1ccc(-c2cn3cc(Cl)ccc3n2)cc1Cl	16741633	VYLPNZYTOUQLFF-UHFFFAOYSA-N	293.153	4.317	0	40	CIAB	
Cc1scc(C(=O)N2CCCCC2)c1-c1ccccc1	20294115	HTNAKDHEHYLALM-UHFFFAOYSA-N	285.412	4.350	0	40	CIAB	
CCCCc1ccc(Nc2oc(C)cc(=O)c2C(C)=O)cc1	27028781	QNGQYAGTYARSBM-UHFFFAOYSA-N	299.370	4.237	0	40	CIAB	
CC(C)c1ccc([C@@H](C)NC(=O)Cc2ccccc2F)cc1	29080865	UOLRMRIIBLTYTD-CQSZACIVSA-N	299.389	4.369	0	40	CIAB	
CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(F)c(F)c2F)C1(C)C	32843355	FALMTUUXFHGCDJ-JOYOIKCWSA-N	297.320	4.281	0	40	CIAB	
CCOc1ccc2[nH]c(COc3ccc(CC)cc3)nc2c1	33327184	HSQIVIHZQANTBW-UHFFFAOYSA-N	296.370	4.103	0	40	CIAB	
COc1ccc(F)cc1C(=O)c1cc(Cl)cc(Cl)c1	37362418	WJFDDTNBSKFFDI-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccc3ccccc3c2)s1	40242251	UMLNFYKXSHZZIY-INIZCTEOSA-N	254.354	4.291	0	40	CIAB	
CC(=O)c1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1	41637459	ADORYVJNAZQIMI-UHFFFAOYSA-N	282.343	4.150	0	40	CIAB	
Oc1cccc(Nc2ccnc3cc(Cl)ccc23)c1	52507682	JKAJNHSFKVPKLL-UHFFFAOYSA-N	270.719	4.337	0	40	CIAB	in-vitro
O=C(NCc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1	60353523	CBMMCWDIWXNJLW-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
CCCN(CC(F)F)C(=O)Nc1cccc2ccccc12	69413846	IJTKUGDFNMTEMY-UHFFFAOYSA-N	292.329	4.349	0	40	CIAB	
COC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1	72193692	KRYMUKIHOVBCDU-QPJJXVBHSA-N	297.137	4.440	0	40	CIAB	
Cc1ccncc1[C@@H]1CCCCN1Cc1ccccc1	72211421	NJYDLABZZSDAIH-SFHVURJKSA-N	266.388	4.117	0	40	CIAB	
CCCCN1CCC[C@H]1c1cccnc1SCC	72217187	NJZXMVRRLXXSBY-AWEZNQCLSA-N	264.438	4.131	0	40	CIAB	
COc1cccc([C@@H](OC(=O)C2CCC2)C(C)(C)C)c1	84169156	ZNBDPXYQMPUWQR-OAHLLOKOSA-N	276.376	4.126	0	40	CIAB	
CCc1ccc(/C=C\C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1	106361772	ACRRDIXUKNFNQM-VCKGNRRNSA-N	297.442	4.203	0	40	CIAB	
CC(C)(C)c1ccc(O)c(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c1	106523137	KYBWTPSQDFCXJL-OBJOEFQTSA-N	287.403	4.064	0	40	CIAB	
O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)CCCC2	225625789	OHWYKPPHYWXJJB-UHFFFAOYSA-N	299.801	4.149	0	40	CIAB	
S=C(Nc1cccc2ccccc12)N[C@H]1C[C@H]2CC[C@H]1C2	254814535	OMWWVGUBVWLNCY-JDFRZJQESA-N	296.439	4.315	0	40	CIAB	
S=c1oc2ccc(O[C@@H]3CCCCO3)cc2s1	255190126	VDFVJJGGUKQLLW-LLVKDONJSA-N	268.359	4.129	0	40	CIAB	
CN(Cc1cccc(O)c1Cl)[C@@H]1CCC(C)(C)C1	513386164	HAPFJHSDHIMRNI-GFCCVEGCSA-N	267.800	4.056	0	40	CIAB	
O=C1C[C@@H](c2cccc(Cl)c2)c2cc3c(cc2N1)CCC3	104656	IYRBMNSXGNPBSQ-HNNXBMFYSA-N	297.785	4.303	0	40	CIAB	
OCc1cc(Cl)ccc1Sc1ccccc1F	346468	UNEPCCBWCFLJBX-UHFFFAOYSA-N	268.740	4.123	0	40	CIAB	
CC(=O)Sc1cccc2c(SC(C)=O)cccc12	360206	DMIVWWFHYDVXDO-UHFFFAOYSA-N	276.382	4.117	0	40	CIAB	
CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1	577356	NHMFUFPALSQBLX-UHFFFAOYSA-N	289.762	4.136	0	40	CIAB	
FC(F)(Sc1ccccn1)c1nc2ccccc2o1	1652660	RWPXZBKSQFEUTN-UHFFFAOYSA-N	278.283	4.064	0	40	CIAB	
Cc1ccc(NC(=O)CCCOc2ccc(C)cc2C)cc1	1913862	GYCLNVFZVFKUOG-UHFFFAOYSA-N	297.398	4.410	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c(C)c1	3181583	XWPASYKPQDUHKR-JKSUJKDBSA-N	265.356	4.046	0	40	CIAB	
CSc1cccc(NC(=O)c2ccccc2SC)c1	3325465	ZBOHTQSGIALNEH-UHFFFAOYSA-N	289.425	4.383	0	40	CIAB	
C[C@@H]1CCC[C@H](NCc2c(F)cccc2Cl)[C@@H]1C	4204825	WDEUUKKXKBLDLE-HFAKWTLXSA-N	269.791	4.393	0	40	CIAB	in-vitro
C(=C/c1ccccc1)\CN[C@@H]1CCCc2ccccc21	4346248	FSJJBKZFODAUPN-QPGLYAHGSA-N	263.384	4.367	0	40	CIAB	
CC(C)CO[C@@H]1OCCC[C@H]1[C@H](OCC(C)C)C(C)C	4411106	BFBDBHLREMZBIR-BBWFWOEESA-N	286.456	4.109	0	40	CIAB	
CCCCC[C@H](C)NC(=O)c1cc2cc(C)ccc2[nH]1	4696063	HGFFMBQOCPXCGE-ZDUSSCGKSA-N	272.392	4.175	0	40	CIAB	
C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	4758892	AEMFNILZOJDQLW-BGJMDTOESA-N	286.415	4.087	0	40	CIAB	biogenic
O=C(N[C@H]1CCCc2ccccc21)c1ccc(Cl)cc1	5442866	YSQACMLXMBOGCO-INIZCTEOSA-N	285.774	4.147	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc(C)c(Cl)c2)c1	5796039	PKXXDBXZTPYOMY-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
CCc1ccc(C(=O)CSc2nc3ccccc3[nH]2)cc1	6314035	KBLPJQNKMMYQJW-UHFFFAOYSA-N	296.395	4.100	0	40	CIAB	
O=C(Nc1ccc(F)cc1)c1cc(Cl)cc(Cl)c1	6340658	OQFMJIPZNOXXJO-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
c1ccc2oc(CSc3ncnc4ccccc34)nc2c1	8186933	JWAHNKAGXLGDDH-UHFFFAOYSA-N	293.351	4.063	0	40	CIAB	
Cc1ccccc1NC(=O)COc1cc(C(C)C)ccc1C	8394493	VVPYXVBYCOJKOP-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
Cc1cc(C)c2c(O)c(CN3CCCC[C@H]3C)c(C)nc2c1	8717417	DPOUHLUCOAIRPK-CQSZACIVSA-N	298.430	4.240	0	40	CIAB	
O=C(Nc1ccc(SC(F)F)cc1)[C@@H]1CC=CCC1	9445935	WWZUVDVDGLILEY-SNVBAGLBSA-N	283.343	4.296	0	40	CIAB	
Cc1ccccc1CNC(=O)CCc1ccc(C(C)C)cc1	10313804	BGAILRXYUPEIJI-UHFFFAOYSA-N	295.426	4.367	0	40	CIAB	
Clc1cccc(CNCc2ccccc2)c1Cl	16480146	BUXSUYSRUOLNSP-UHFFFAOYSA-N	266.171	4.283	0	40	CIAB	
CCCCOc1ccccc1CNCc1ccc(OC)cc1	19737652	YWGRSMJWXRKSOY-UHFFFAOYSA-N	299.414	4.164	0	40	CIAB	
O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccs1	20025456	GVQDZQDVQJLXHT-UHFFFAOYSA-N	289.253	4.158	0	40	CIAB	
Cc1csc(-n2c(C)cc(-c3csc(C)n3)c2C)n1	23748379	MYLYFHNYBXJABA-UHFFFAOYSA-N	289.429	4.291	0	40	CIAB	
O=C1OCCN1c1cccc(NC2CCCCCCC2)c1	37087080	ZAPWACPSFXTGPH-UHFFFAOYSA-N	288.391	4.168	0	40	CIAB	
O=C(c1ccccc1)N1CCSc2ccc(Cl)cc21	40071177	BEMVPVBPDHVQJF-UHFFFAOYSA-N	289.787	4.093	0	40	CIAB	
CCc1ccccc1C(=O)c1ccccc1Br	43210149	MHRSWIKYICMVHB-UHFFFAOYSA-N	289.172	4.243	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)N(C)CC1CCCCC1	43421113	UMCBYYUHQBFVAU-UHFFFAOYSA-N	278.371	4.178	0	40	CIAB	
CCCN(Cc1ccsc1)C(=O)c1ccc(Cl)cc1	44447109	XIIXFQUNBDCPJE-UHFFFAOYSA-N	293.819	4.454	0	40	CIAB	
Cc1nn(Cc2ccccc2)c(C)c1CN[C@@H](C)CC(C)C	69509292	GKZYIGVECVWTNV-HNNXBMFYSA-N	299.462	4.072	0	40	CIAB	
CC(C)N1CCC[C@@H]1c1cccnc1NC1CCCCC1	72214017	SREZSWRECUTNQX-QGZVFWFLSA-N	287.451	4.372	0	40	CIAB	
CC(C)c1ccc2cc(Br)ccc2n1	77255184	OGFKORHAGNFNOY-UHFFFAOYSA-N	250.139	4.121	0	40	CIAB	
O=C(c1c(F)c(F)c(F)c(F)c1F)C1CCCCC1	95731253	JFKLAESFFVXQOX-UHFFFAOYSA-N	278.220	4.145	0	40	CIAB	
O=C(OC1(Cc2ccccc2)CC1)C1CCC(F)(F)CC1	97095958	GIMJOBAPKHMKFP-UHFFFAOYSA-N	294.341	4.130	0	40	CIAB	
Cc1noc(C2CC2)c1N[C@H](C)CCc1ccc(F)cc1	97162398	JVFVKMPPJXUVAO-LLVKDONJSA-N	288.366	4.433	0	40	CIAB	
O=Nc1c(-c2ccccc2)[nH]c2cc(-c3ccccc3)nn12	104236929	WCKBLUJQUXJMHY-UHFFFAOYSA-N	288.310	4.394	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)CCc1ccccc1F	225117596	HYBQCVWYMORMFL-CQSZACIVSA-N	279.399	4.091	0	40	CIAB	
c1cc(-c2nc3ccccc3o2)cc(-n2cccc2)c1	226281038	QFMTUENYCJOJRU-UHFFFAOYSA-N	260.296	4.286	0	40	CIAB	
C[C@H](SCc1ccccc1)C(=O)NC1CCCCCC1	302764889	CFKXCYXCZADJBW-AWEZNQCLSA-N	291.460	4.147	0	40	CIAB	
CC[C@@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC(=O)CC4	1569995243	FUYOSZYGTZFADU-VXIBKDFQSA-N	286.415	4.232	0	40	CIAB	
COc1cc2c(C(C)=O)c(C)oc2c2ccccc12	521010	MZULCIPYRWBXCT-UHFFFAOYSA-N	254.285	4.106	0	40	CIAB	
Cc1nnc(SCc2cccc3ccccc23)s1	528529	UFNRDBSIFINTKU-UHFFFAOYSA-N	272.398	4.292	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1cccc(C(=O)OCC)c1	2057630	FGIQJLYIDVVQPJ-CYBMUJFWSA-N	291.391	4.018	0	40	CIAB	
Cc1cc(C)c2c(C)c3c(cc2n1)c(C)c(C)n3C	4709803	ZUASTVAVXBSEJW-UHFFFAOYSA-N	252.361	4.269	0	40	CIAB	
CSc1ccc(NC(=O)OC[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1	4771251	LUOOVIAHYUZCTF-AGIUHOORSA-N	289.400	4.169	0	40	CIAB	
Cc1cc(C)c(C2=NO[C@H]3c4ccccc4OC[C@@H]23)c(C)c1	5518688	AEKXZRXBBUMSAU-KXBFYZLASA-N	293.366	4.096	0	40	CIAB	
c1ccc(-c2nc3n(n2)CC[C@H](c2ccccc2)S3)cc1	5760723	XALDWPPRBZONAP-OAHLLOKOSA-N	293.395	4.182	0	40	CIAB	
O=C(Nc1ccnc2ccccc12)c1ccc(Cl)cc1	6616388	VQYMZTWPIMEHQH-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
FC(F)c1cc(Cl)nc2nn(C3CCCC3)cc12	12398542	JHYILTOFAQMOIV-UHFFFAOYSA-N	271.698	4.137	0	40	CIAB	
O=C(/C=C/c1ccc(F)cc1)N1CCC[C@@H]1c1ccccc1	12781841	AQULJSLQGURVAR-LVMGUKCRSA-N	295.357	4.203	0	40	CIAB	
O=C(c1cc2ccccc2o1)c1ccc(Cl)s1	15215835	WUZGHQHZSSQJHH-UHFFFAOYSA-N	262.717	4.379	0	40	CIAB	
O=C(Nc1ccccc1)Nc1ncc(Cl)cc1Cl	16489593	CYVMZCQGSIOZEK-UHFFFAOYSA-N	282.130	4.032	0	40	CIAB	
Clc1ccc2c(c1)[nH]c1cc(-c3ccccc3)nn12	16492829	UYUOOWLUMREVAG-UHFFFAOYSA-N	267.719	4.136	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(C)c3ncccc23)sc1C	31095166	LCGRDMHURRUUQR-UHFFFAOYSA-N	296.395	4.474	0	40	CIAB	
Fc1ccc(Nc2ccnc3ccc(F)cc23)cc1	32607054	YYXGQMAAEMPZRV-UHFFFAOYSA-N	256.255	4.257	0	40	CIAB	
Cc1nc(C(C)C)sc1C(=O)NC1CCCCCC1	32924064	LJPDBCLBVZWKJU-UHFFFAOYSA-N	280.437	4.028	0	40	CIAB	
CC(C)c1nnc(SCc2ccccc2Cl)o1	33750125	QMNBKOPICMZSQU-UHFFFAOYSA-N	268.769	4.139	0	40	CIAB	
COc1ccc(F)cc1C(=O)C[C@@H](C)CC(C)(C)C	37362324	YLKKMQWQVWTXGE-LLVKDONJSA-N	266.356	4.479	0	40	CIAB	
Cc1ccc(CN(C)[C@@H](C)c2nc(C(C)C)no2)c(C)c1	40059766	QRSIRGDLKWGAQZ-AWEZNQCLSA-N	287.407	4.003	0	40	CIAB	
Cc1ccc(CCC(=O)c2ccccc2Cl)cc1	43212053	LDUHWQIYTRFWJG-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
C[C@@H](SCc1ccccc1)C(=O)N(C)C1CCCCC1	44883377	IGOQYLMJJRMXRT-CQSZACIVSA-N	291.460	4.099	0	40	CIAB	
CN(Cc1cccc(Cl)c1Cl)C(=O)[C@@H]1CC=CCC1	48236155	JMRAWXVHUCYCFJ-LLVKDONJSA-N	298.213	4.308	0	40	CIAB	
Cc1cc(C)n(CC(=O)c2ccc(-c3ccccc3)cc2)n1	64220080	WNHZJPFWVGPHMX-UHFFFAOYSA-N	290.366	4.050	0	40	CIAB	
Cc1cc(NC(=S)Nc2cccc(F)c2C)ccc1F	71326034	HYOHRABKBOSIIY-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cccc(F)c2)c(F)c1	71760560	JIJALVDYZJWZHR-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
Cc1cc(C)c2nc(-c3cc(N)cc(C)c3O)sc2c1	73635453	XYKZFVWTHFMZFT-UHFFFAOYSA-N	284.384	4.176	0	40	CIAB	
Clc1cc2ccccc2c(N2CCCCCC2)n1	82753517	BWXOLZLILKTOTK-UHFFFAOYSA-N	260.768	4.269	0	40	CIAB	
C[C@@H]1[C@@H]2[C@@H]3[C@@H]4[C@H]1[C@H]1CC[C@@H]5C6[C@H]7CC[C@H]2[C@H]7[C@@H]3C6(C)[C@@H]4[C@H]51	104294900	SXQZLBASTILVMW-WWSGEDOESA-N	280.455	4.309	0	40	CIAB	
CC[C@@H](C(=O)c1cc(F)cc(F)c1)c1ccccc1	165294312	GYWZKIMRHAIVFE-OAHLLOKOSA-N	260.283	4.341	0	40	CIAB	
COc1ccc(CCC(=O)Nc2cc(C)ccc2C)cc1C	224678139	YBTYFQSENHSYSL-UHFFFAOYSA-N	297.398	4.192	0	40	CIAB	
CCc1ccc(CC(=O)NC2CCCCCCC2)cc1	225173959	RXVIZRYORFGLIY-UHFFFAOYSA-N	273.420	4.021	0	40	CIAB	
COc1cc(C(=O)CC(C)(C)C)ccc1Br	309381335	YHMBNYVEZMLJLL-UHFFFAOYSA-N	285.181	4.077	0	40	CIAB	
CCOc1ccc(OCC)c(C(=O)C2CCCCC2)c1	51225	IHRCKGQPCJGSCK-UHFFFAOYSA-N	276.376	4.247	0	40	CIAB	
CCOC(=O)[C@@H]1Sc2ccccc2Oc2ccccc21	346479	NYIXWMQUPZTHQM-OAHLLOKOSA-N	286.352	4.189	0	40	CIAB	
COc1cccc2c1C(=O)O[C@@H]2c1cccc2ccccc12	1618254	PPYKPCGHMJNMEO-GOSISDBHSA-N	290.318	4.108	0	40	CIAB	
COc1ccc(NC(=O)Nc2cccc(SC)c2)cc1	1732621	UZAQFKCLSXMZPZ-UHFFFAOYSA-N	288.372	4.061	0	40	CIAB	
O=C(c1ccc(F)cc1)c1cccc(CN2CCCCC2)c1	2515010	VRPOQGSXTSVFLK-UHFFFAOYSA-N	297.373	4.043	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2Cl)cc1	3514874	IPIRZLIJKPXXSG-LBPRGKRZSA-N	289.762	4.054	0	40	CIAB	
C[n+]1ccc(/C=C/c2ccc(-c3ccccc3)cc2)cc1	5002279	RYSNKIMQLZXNNK-BQYQJAHWSA-N	272.371	4.349	0	40	CIAB	
O=C(Nc1cc(Cl)cc(Cl)c1)NC1CCCCC1	5888785	OHIOCRLULAKEQE-UHFFFAOYSA-N	287.190	4.448	0	40	CIAB	
O=C(CSc1ccccn1)c1ccc2ccccc2c1	6897067	TYVAIVACHPRKSE-UHFFFAOYSA-N	279.364	4.210	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1)Nc1ccc(F)cc1F	10408532	RIDRGKNJWAGNOA-UHFFFAOYSA-N	295.716	4.190	0	40	CIAB	
COc1ccc(-c2nc3ccccc3o2)cc1Cl	28964891	AFTZWPSIBNOCDB-UHFFFAOYSA-N	259.692	4.157	0	40	CIAB	
C[C@]1(C(=O)Nc2ccc(F)c(Cl)c2)CC1(Cl)Cl	33028041	HOSFJSPJPJTKIW-SNVBAGLBSA-N	296.556	4.002	0	40	CIAB	
CC(C)CCCNC(=O)Nc1ccccc1Br	40095175	JWWUQQOAYVVIND-UHFFFAOYSA-N	299.212	4.007	0	40	CIAB	
c1ccc(CCSc2nnc(C3CCCCC3)o2)cc1	40159059	JLWNUDOJYJBUFV-UHFFFAOYSA-N	288.416	4.452	0	40	CIAB	
Cc1nc(CSc2nc(-c3ccccc3)c[nH]2)cs1	43908038	BYHZKZQWRXKLBJ-UHFFFAOYSA-N	287.413	4.134	0	40	CIAB	
Brc1ccc(COC2CCCCC2)cc1	49600839	WLKVYWZZOCWKIR-UHFFFAOYSA-N	269.182	4.298	0	40	CIAB	
Cc1cccc([C@@H](O)c2ccccc2Br)c1C	53329177	MRECBCNUEJVECY-OAHLLOKOSA-N	291.188	4.148	0	40	CIAB	
CSc1cccc(C(=O)c2ccccc2Cl)c1	60303384	ODJIQYAFOVISDA-UHFFFAOYSA-N	262.761	4.293	0	40	CIAB	
CCc1cccc2c(Nc3cccc(N)c3)ccnc12	64875397	JEFAWEGDXJQWEN-UHFFFAOYSA-N	263.344	4.123	0	40	CIAB	
CCSc1ccc([C@@H](O)c2ccc(C)s2)cc1	95727969	IGRLEYOIVUSHPO-CQSZACIVSA-N	264.415	4.250	0	40	CIAB	
Brc1ccc(-n2ccc3ccccc32)cc1	95915790	WSIPOEJAEVAOEQ-UHFFFAOYSA-N	272.145	4.393	0	40	CIAB	
Cc1ccc2c(c1)OC[C@@H](c1cccc(Cl)c1)N2	96531337	NALFVERGXNHPFB-AWEZNQCLSA-N	259.736	4.194	0	40	CIAB	
Oc1nc(/C(Cl)=C\c2ccsc2)nc2ccccc12	97993228	HUIIUKKTXFNOIR-YRNVUSSQSA-N	288.759	4.134	0	40	CIAB	
COc1cc(C=O)cc2c1N(CC(C)C)C(C)(C)C=C2C	223184636	QELCVNHAUIFVTL-UHFFFAOYSA-N	287.403	4.166	0	40	CIAB	
CC(C)C[C@@H](NC(=O)NC1CCCCC1)c1ccccc1	225755619	MZJUMDCOIPMREO-QGZVFWFLSA-N	288.435	4.406	0	40	CIAB	
CC(C)Oc1ccc(NC(=O)C(C)(C)C)c2cccnc12	225880064	HWLDTQFHFQQBEB-UHFFFAOYSA-N	286.375	4.007	0	40	CIAB	
Cc1ccc2c(c1)S(=O)(=O)c1ccc3ccccc3c1N2	1697171	QFSBRDSMFVBRBP-UHFFFAOYSA-N	295.363	4.038	0	40	CIAB	
O=C(CSCc1ccco1)c1cc2ccccc2o1	3217688	OVHUAZOLDHNNLD-UHFFFAOYSA-N	272.325	4.142	0	40	CIAB	
C[C@H]1Cc2c([nH]c3ccccc23)[C@H]2[C@H]3CC=CC[C@@H]3CN12	4026703	PVBRJYQZDMXBMF-SSHHRWTQSA-N	278.399	4.052	0	40	CIAB	
CCOc1ccc(CN(C)C(=O)Nc2cccc(C)c2)cc1	10031883	VXLDSLGSZPSHLN-UHFFFAOYSA-N	298.386	4.058	0	40	CIAB	
Cc1ccc(NCc2cc3ccc(C)c(C)c3[nH]c2=O)cc1	12492918	MPSUVHDPUJVMHX-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)N1CC[C@@H]2CCCC[C@H]2C1	16398949	OTTOQRULADCMRZ-STQMWFEESA-N	292.810	4.384	0	40	CIAB	
O=C(O)c1ccc(-c2cccc(OCc3ccccc3)c2)o1	16946142	YSBHNZBIKSCTFM-UHFFFAOYSA-N	294.306	4.224	0	40	CIAB	
CC(=O)N1c2ccccc2S[C@]1(C)c1ccccc1	39209544	VBQVRYFKIAUGJF-MRXNPFEDSA-N	269.369	4.018	0	40	CIAB	
CCc1ccc(NC(=O)N[C@@H](C)c2ccc(C)o2)cc1	40097942	ZWYVJUIPKJUQGI-LBPRGKRZSA-N	272.348	4.033	0	40	CIAB	
Cc1ccc(CN(C)C(=O)/C=C/c2ccccc2Cl)cc1	44847690	WFJMMILVUDJHRG-VAWYXSNFSA-N	299.801	4.320	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=O)Nc1ccc(F)c(F)c1	48325438	XSEYRCIBILCJFS-LLVKDONJSA-N	290.313	4.156	0	40	CIAB	
CCc1ccc([C@@H]2NCc3ccccc3-n3cccc32)cc1	53133290	GSEBLWRBGMXPQH-FQEVSTJZSA-N	288.394	4.232	0	40	CIAB	
COCc1ccccc1NC(=O)N(C)[C@H](C)c1ccccc1	58559131	UYGVHSHOAJAJHR-CQSZACIVSA-N	298.386	4.058	0	40	CIAB	
CCNc1nnc(S[C@@H]2CCCc3ccccc32)s1	58987194	JEFAUYRJHPXTBD-GFCCVEGCSA-N	291.445	4.140	0	40	CIAB	
CC(C)(C)C(=O)Nc1ccc(Br)c(Cl)c1	59289785	GMOQZGNRNYIZTA-UHFFFAOYSA-N	290.588	4.087	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)c1cccc(N)c1C	84847549	SRRXLRCHKGGIEZ-LBPRGKRZSA-N	282.387	4.343	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)c1c(F)cc(F)cc1F	95916466	AMYMOBSPSWLVKC-UHFFFAOYSA-N	284.664	4.297	0	40	CIAB	
Cc1ccc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)cc1C	102474725	MPOZCORTMIGHQU-KKUMJFAQSA-N	257.377	4.068	0	40	CIAB	
CC(=O)O[C@]1(C)CC[C@@H]2C(C)(C)[C@H]3C[C@]21CC[C@H]3C	301054887	OETMLOBORLMQPE-VTQNTBAGSA-N	264.409	4.181	0	40	CIAB	
CC[C@@H](C)C(=O)c1cc(OC)c(Cl)cc1Cl	309350505	DAKJQTUTNVYAKA-SSDOTTSWSA-N	261.148	4.231	0	40	CIAB	
CN(Cc1cccc(O)c1Cl)[C@H]1CCC(C)(C)C1	513386165	HAPFJHSDHIMRNI-LBPRGKRZSA-N	267.800	4.056	0	40	CIAB	
COc1ccccc1NC(=O)c1cc(C(C)(C)C)oc1C	87989	UGROKKZNGUSQQQ-UHFFFAOYSA-N	287.359	4.146	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)c1ccc(F)cc1	335602	LKWLRAYUNCQDTP-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
C[C@H](Cc1ccccc1Sc1ccc(O)cc1)N(C)C	347805	XIALVPWRLIIBKE-CYBMUJFWSA-N	287.428	4.036	0	40	CIAB	
CCOP(=O)(OCC)OCc1ccc(C)cc1C	1608556	CRKAPQUMKUKCPE-UHFFFAOYSA-N	272.281	4.001	0	40	CIAB	
CCOc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	1653029	YQQQXXUABFURLN-UHFFFAOYSA-N	250.382	4.386	0	40	CIAB	
C[C@@H]1OC(c2ccccc2)(c2ccccc2)C1(C)C	1708621	LNZPWZPBEWEEQI-AWEZNQCLSA-N	252.357	4.375	0	40	CIAB	
O=C1CCCC[C@@H]1Nc1ccc(-c2ccccc2)cc1	2042754	STSGQTCEDGWLEE-KRWDZBQOSA-N	265.356	4.277	0	40	CIAB	
Fc1ccc(NCCc2cccc(Br)c2)cc1	2599292	QLCDIYIZABWJJA-UHFFFAOYSA-N	294.167	4.243	0	40	CIAB	
COc1ccc(CCC(=O)Nc2ccc(C(C)C)cc2)cc1	2737550	KSOJZUNSRJZUQQ-UHFFFAOYSA-N	297.398	4.390	0	40	CIAB	
CC(C)c1ccc(NC(=O)Cc2cccs2)cc1	3323908	QYWNCJVZNCFCNT-UHFFFAOYSA-N	259.374	4.053	0	40	CIAB	
Cc1cccc([C@@H](O)c2ccc(C(C)(C)C)cc2)c1	4242262	WDIULMGINADYRO-KRWDZBQOSA-N	254.373	4.374	0	40	CIAB	
Cc1ccc(/C=C/c2nnc(-c3cccs3)o2)cc1	4657174	KDEULOBQHLTUPO-CMDGGOBGSA-N	268.341	4.277	0	40	CIAB	
Cc1ccc(C)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c1	5557335	ZKNGZKZFTMYEPI-UHFFFAOYSA-N	283.415	4.002	0	40	CIAB	
CCOc1ccc(NCCC(=O)c2ccc(C)cc2)cc1	6387601	HPMQYDCYHILZLR-UHFFFAOYSA-N	283.371	4.079	0	40	CIAB	
Cc1cc(=O)[nH]c2ccc(Cc3ccc(Cl)cc3)cc12	8649473	UWQAETQQJCVPLH-UHFFFAOYSA-N	283.758	4.081	0	40	CIAB	
Cc1cc(C)c2nc(C)c(CN3CCCC[C@@H]3C)c(O)c2c1	8713992	PMLGVYZXYGVKFO-AWEZNQCLSA-N	298.430	4.240	0	40	CIAB	
Cc1ccc(-c2c(N)oc3ccc(Cl)cc3c2=O)cc1	11765520	FILVTGIJPKVAQL-UHFFFAOYSA-N	285.730	4.004	0	40	CIAB	
Cc1cccc(CNc2nc3ccccc3s2)c1	12881020	KGLZRKDTOPHHIC-UHFFFAOYSA-N	254.358	4.217	0	40	CIAB	
CCCc1ccc(NC(=O)c2ccc(Cl)o2)cc1	13012539	RJGKQILGSYIYJS-UHFFFAOYSA-N	263.724	4.138	0	40	CIAB	
CCOc1ccccc1NCc1ccc2[nH]ccc2c1	15424270	PFHDYVMTEOBNFI-UHFFFAOYSA-N	266.344	4.179	0	40	CIAB	
c1csc(CN2CCC[C@@H](c3cc4cccnc4[nH]3)C2)c1	19346919	WADJAZXPXOXIES-CQSZACIVSA-N	297.427	4.004	0	40	CIAB	
CSC(C)(C)CNc1ncc(C(F)(F)F)cc1Cl	20387511	PRYUKWAHORNIDD-UHFFFAOYSA-N	298.761	4.307	0	40	CIAB	
C[C@H](Oc1ccc(/C=C/C(=O)O)cc1F)c1ccccc1	20576324	MBRXKFNNDIYLRV-OANVXVOSSA-N	286.302	4.064	0	40	CIAB	
O=C(NC1CCC(c2ccccc2)CC1)c1cccc(F)c1	25097703	FKLZLQJGJXAVRW-UHFFFAOYSA-N	297.373	4.282	0	40	CIAB	
COc1ccc2c(C)cc(SCc3ccccn3)nc2c1	36242326	RUKJMDHBVANGCY-UHFFFAOYSA-N	296.395	4.239	0	40	CIAB	
Cc1cc(Cl)cc2sc(NCc3ccccn3)nc12	36657608	RZOOQYVHYINTNW-UHFFFAOYSA-N	289.791	4.265	0	40	CIAB	
C[C@@H](NC(=O)C[C@H]1C=CCC1)c1cccc(C(F)(F)F)c1	39978506	LUKZKUNVBJKIBE-NEPJUHHUSA-N	297.320	4.239	0	40	CIAB	
CCCCc1cc(=O)[nH]c(Nc2cccc3ccccc23)n1	41597086	YIUAIWRBQCBELN-UHFFFAOYSA-N	293.370	4.009	0	40	CIAB	
CN(C(=O)C=C(C1CC1)C1CC1)c1nc2ccccc2s1	55101629	JFUXFUNIEQXNRW-UHFFFAOYSA-N	298.411	4.006	0	40	CIAB	
O=C(c1cc(F)cc(F)c1)c1cccc2ccccc12	55200027	MRNRCLIDDGVMNM-UHFFFAOYSA-N	268.262	4.349	0	40	CIAB	
O=C(C=C1CCCCC1)Nc1ccc(OC(F)(F)F)cc1	58140719	VFWSBJYBWXDHGM-UHFFFAOYSA-N	299.292	4.414	0	40	CIAB	
COc1ccc(Nc2cc(-c3ccc(C)cc3)n[nH]2)cc1	68754764	MIXOZLIIHNVARJ-UHFFFAOYSA-N	279.343	4.137	0	40	CIAB	
CCCN1CCCC[C@H]1c1ccc(N2CCCCC2)nc1	72216061	QZBHPMNXAYUCET-KRWDZBQOSA-N	287.451	4.009	0	40	CIAB	
CCCc1ccc(-c2cc(C3(C(=O)O)CCCC3)no2)cc1	72220618	CCHUCKYBNKRKGQ-UHFFFAOYSA-N	299.370	4.191	0	40	CIAB	
Cc1cc(CSCc2ccc(F)cc2Cl)no1	72277323	ORBDSORRAISXPO-UHFFFAOYSA-N	271.744	4.209	0	40	CIAB	
Cc1cc(C)c2c(Nc3ccccc3C(=O)O)ccnc2c1	78401434	RQUYTNPWQICTKD-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
Oc1nc2c(Cl)cc(Cl)cc2cc1Br	96511255	OJTJKNDBZRARFL-UHFFFAOYSA-N	292.947	4.010	0	40	CIAB	
CCc1ccccc1NC(=O)c1cccc2c1CCCC2	98073319	ZLRIDDNIHLMALW-UHFFFAOYSA-N	279.383	4.380	0	40	CIAB	
CC[C@H](Oc1ccccc1)C(=O)N[C@H](C)c1ccc(C)cc1	113968875	FLBXKEYRRKYSBQ-QAPCUYQASA-N	297.398	4.030	0	40	CIAB	
C/C=C/C(=O)N1CCCC[C@H](c2ccc(Cl)cc2)C1	206877288	YLNMAXHHXRXZII-IWZWCOEHSA-N	277.795	4.012	0	40	CIAB	
CC[C@@H](C(=O)O)N1c2ccc(Cl)cc2C(C)=CC1(C)C	223196696	XZAJSVNTMSOQQK-ZDUSSCGKSA-N	293.794	4.205	0	40	CIAB	
Cc1ccc(NC(=O)CCc2ccc(C)c(C)c2)c(C)c1	223628071	CMVBFTGMIVPEIQ-UHFFFAOYSA-N	281.399	4.492	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2c(C)cccc2C)cc1C	224212250	VKGUTTFKBARBQR-UHFFFAOYSA-N	281.399	4.492	0	40	CIAB	
CCNc1ccc2oc(-c3ccccc3C)nc2c1	226282309	GXNUULXLEHCIFT-UHFFFAOYSA-N	252.317	4.235	0	40	CIAB	
C[C@]12CC[C@@H]3[C@H](C(=O)C[C@H]4CCCC[C@]43C)[C@@H]1CCC2=O	257345793	JBPKEBAGOTVAFP-XKVKIMKSSA-N	288.431	4.167	0	40	CIAB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NN=C(c1ccccc1)S2	409086532	QVCBIWMOFRTQCA-MLGOLLRUSA-N	274.433	4.227	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1cccc(Cl)c1	1775996331	XNTIXXFZAGDCPK-GASCZTMLSA-N	290.794	4.445	0	40	CIAB	
c1ccc2c(c1)ccc1nnc(-c3c[nH]c4ccccc34)n12	80324	IYUWPIYSTQFCBL-UHFFFAOYSA-N	284.322	4.031	0	40	CIAB	
CC(C)c1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1	104235	YQFBCPLZOMNPEZ-ATVHPVEESA-N	291.350	4.155	0	40	CIAB	
Cc1ccc(C)c(CCC(=O)c2cc(F)cc(F)c2)c1	2517569	PTNYDNGLKVXVEV-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
c1ccc(COc2cccc(CNC3CCCC3)c2)cc1	5999268	YLLYPVNHWVRENF-UHFFFAOYSA-N	281.399	4.298	0	40	CIAB	
Cc1ccc2c(/C=C/c3ccccc3)cc(=O)oc2c1	6450473	PORRAXFRHYTQQL-CMDGGOBGSA-N	262.308	4.272	0	40	CIAB	
c1ccc([C@@H](N/C2=N\CCCCCC2)c2ccco2)cc1	6582151	WXTOVHCZRIAZPX-GOSISDBHSA-N	282.387	4.321	0	40	CIAB	
Cc1ccc(C(=O)N2CCCSc3ccccc32)cc1	12916313	GECPEARYQVJACO-UHFFFAOYSA-N	283.396	4.138	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cc(C)ccc2F)cc1	13840237	JPLBZGAMAHTEHB-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CC=CCC1	15631000	SYMIMIIFZCBCLF-SECBINFHSA-N	270.159	4.288	0	40	CIAB	
CCc1ccc(O[C@H](C)c2nc3ccccc3[nH]2)cc1	15833561	XBAKEFRMGDXSGM-GFCCVEGCSA-N	266.344	4.265	0	40	CIAB	
Fc1ccccc1CCNCc1c(Cl)cccc1Cl	16449516	LEDAEZGDPQKKAC-UHFFFAOYSA-N	298.188	4.465	0	40	CIAB	
O=[P@@]1(Oc2ccccc2Cl)NCc2ccccc2N1	16524869	MYRRLTGMVZUXAE-LJQANCHMSA-N	294.678	4.042	0	40	CIAB	
COc1ccc(C)cc1NC(=O)Nc1ccc(C)cc1C	17009272	LNNDAVHDVNWSHD-UHFFFAOYSA-N	284.359	4.264	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)CCc1ccc(F)cc1	18114671	CVKZTKNZPBBETG-UHFFFAOYSA-N	291.753	4.359	0	40	CIAB	
Cc1cc(C)c2nc(NC(=O)c3ccoc3C)sc2c1	19678200	YURLSXFSKYWCFB-UHFFFAOYSA-N	286.356	4.067	0	40	CIAB	
C[C@H](CC(=O)Nc1cnc2ccccc2c1)c1ccccc1	23353269	PQWQZIZLUKAQJG-CQSZACIVSA-N	290.366	4.367	0	40	CIAB	
O=C(CSC(F)(F)F)Nc1cccc2ccccc12	32922731	GJYYRCYRULMDAR-UHFFFAOYSA-N	285.290	4.031	0	40	CIAB	
CCCc1ccc(C(=O)CSc2nc(C)cs2)cc1	35184837	RZRNHUIPVAAWKQ-UHFFFAOYSA-N	291.441	4.379	0	40	CIAB	
COc1cccc2cc(Cc3ccccc3)c(Cl)nc12	36108816	BDBJZOMVDXBJJU-UHFFFAOYSA-N	283.758	4.488	0	40	CIAB	
CN(C(=O)C1(c2ccc(Cl)cc2)CCC1)c1ccccc1	49035844	IKYRKAUVHXFIEV-UHFFFAOYSA-N	299.801	4.425	0	40	CIAB	
Nc1cccc(NC(=O)c2cccc3c(Cl)cccc23)c1	57340141	WVNOWUKJWNMSEE-UHFFFAOYSA-N	296.757	4.328	0	40	CIAB	
CCCC(=O)Nc1ccc(N2CCCCC2)c(Cl)c1	59723637	BOYYMJPXYYAZDO-UHFFFAOYSA-N	280.799	4.069	0	40	CIAB	
O=C(O)[C@H]1C[C@@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1	70452872	QSZLYUDBFNFURN-IUCAKERBSA-N	297.137	4.442	0	40	CIAB	
Cc1ccncc1NCc1nc(-c2ccccc2)cs1	71413876	FGBIIQIIDTZERT-UHFFFAOYSA-N	281.384	4.126	0	40	CIAB	
Fc1ccc(CSc2ccc(F)c(F)c2)cc1	95733557	WZXJEYMZTHXOGA-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
Cc1cc(CNc2ccccc2SC(C)C)no1	97014915	QOUQAIZMYILJFN-UHFFFAOYSA-N	262.378	4.096	0	40	CIAB	
Cc1nc(C2CC2)ncc1C(=O)Nc1ccc(C(C)C)cc1	222562280	CZUPPRYIAZAILI-UHFFFAOYSA-N	295.386	4.038	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1ccc(C)cc1C	225057331	QZSFSJGRIBBHNY-OAHLLOKOSA-N	261.409	4.250	0	40	CIAB	
COc1ccc(NC(=O)C(C)(C)Cc2ccc(C)cc2)cc1	225942600	LZGIHBICFKJPMU-UHFFFAOYSA-N	297.398	4.211	0	40	CIAB	
Cc1ccc(NC(=O)N2[C@H]3CC[C@H]2CC(=CC2CC2)C3)cc1	1776009016	RDRJRJRVSAVZAW-ROUUACIJSA-N	296.414	4.490	0	40	CIAB	
CCc1ccc2nc(-c3ccc(F)cc3)cc(C(=O)O)c2c1	132783	ZZENRMILGFWXOI-UHFFFAOYSA-N	295.313	4.302	0	40	CIAB	
Clc1ccc(NCc2cccnc2)cc1Cl	514239	WEOIRAVYSOGQJN-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
Cc1cc(-c2noc(-c3cccs3)n2)c2ccccc2n1	1423783	FRIMQXDLTMHLJI-UHFFFAOYSA-N	293.351	4.322	0	40	CIAB	
C[C@H]1CC(c2ccccc2)(c2ccccc2)C[C@@H](C)N1C	1682377	BDJNJLJMYWGCJK-CALCHBBNSA-N	279.427	4.475	0	40	CIAB	
ClC1=C(Cl)C(Cl)(Cl)C1(Cl)Cl	1722604	QXFKQCYWJWBUTR-UHFFFAOYSA-N	260.762	4.037	0	40	CIAB	
Nc1sc2c(c1-c1nc3ccccc3s1)CCC2	3246495	JYQDQPALXJXKNG-UHFFFAOYSA-N	272.398	4.096	0	40	CIAB	
Cc1cccc(NC(=S)N(C)c2ccccc2)c1C	3255080	KYUFDLJPNBPWBJ-UHFFFAOYSA-N	270.401	4.137	0	40	CIAB	
Cc1ccc([C@H]2C[C@@H](C(=O)O)C(C)(C)[C@@H]2C)c(C)c1	5744801	JNEDDFJAXUWAMQ-SNPRPXQTSA-N	260.377	4.154	0	40	CIAB	
Cc1noc2ncnc(Oc3ccc(C(C)(C)C)cc3)c12	6188476	WERGTHAXFZGKOV-UHFFFAOYSA-N	283.331	4.016	0	40	CIAB	
O=C(Nc1cccnc1Cl)c1cccc2ccccc12	6342442	AUEGAGUTFUAAEL-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
c1ccc([C@@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)cc1	7096531	NNBCJSIAXXSBNX-NJAFHUGGSA-N	265.356	4.321	0	40	CIAB	
c1ccc(Nc2c(-c3ccccc3)nc3ncccn23)cc1	7499087	MXAULPHUXGJFHZ-UHFFFAOYSA-N	286.338	4.140	0	40	CIAB	
CCc1ccc(O[C@@H](C)C(=O)Nc2ccc(C)cc2C)cc1	8106253	FLXRJBLZGYZUPA-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
COc1ccc2nc(/C=C/c3ccccc3OC)sc2c1	8322214	RXQQVDAVYBCQJZ-JXMROGBWSA-N	297.379	4.484	0	40	CIAB	
Cc1ccccc1CNC(=O)c1ccccc1SC(C)C	8558562	MMCPNFWAXCUGCT-UHFFFAOYSA-N	299.439	4.426	0	40	CIAB	
CC1=Nc2c(-c3ccccc3)c(C)nn2C(C)(C)C1	8570213	FKTAXFLROWMYSG-UHFFFAOYSA-N	253.349	4.090	0	40	CIAB	
CC(C)Cn1c(-c2ccc(Cl)cc2)cnc1S	13534972	ZZYWXECGNJUQKE-UHFFFAOYSA-N	266.797	4.148	0	40	CIAB	
O=C(Nc1cccc(Cl)c1Cl)[C@H]1CC=CCC1	14184409	ZQWUSVIDMPIWCU-VIFPVBQESA-N	270.159	4.288	0	40	CIAB	
CCc1sc(C(=O)N[C@H]2CCc3ccccc32)cc1C	14233577	UEIWNHYYHSKLFG-AWEZNQCLSA-N	285.412	4.036	0	40	CIAB	
CC(C)=CCc1cc(C(=O)O)cc(CC=C(C)C)c1O	14444484	LSVOBJIOONAGLU-UHFFFAOYSA-N	274.360	4.108	0	40	CIAB	biogenic,in-vitro
COc1ccc(CNc2cccc(Cl)c2C)cc1OC	19905456	RSYCUYCSTLGXFM-UHFFFAOYSA-N	291.778	4.278	0	40	CIAB	
C[C@H](NCc1ccncc1)c1cccc2ccccc12	20136830	NKSMAGIFIGLYEB-AWEZNQCLSA-N	262.356	4.086	0	40	CIAB	
CC(C)=C[C@H]1[C@@H](C(=O)Nc2ccc3oc(C)nc3c2)C1(C)C	22008147	YDNDILHVRDAFEX-BBRMVZONSA-N	298.386	4.313	0	40	CIAB	
Cc1cc(NCc2ccccc2F)c2ccccc2n1	32902975	SVNPLCPMILKVSN-UHFFFAOYSA-N	266.319	4.294	0	40	CIAB	
c1cn(-c2ccc(CNC3CCCCCCC3)cc2)cn1	34991133	WURUWQNVXGWSGV-UHFFFAOYSA-N	283.419	4.075	0	40	CIAB	
CCOc1ccc(C(=O)c2ccc(C(C)C)cc2)cc1	37358252	ZBBISLYMCAZGFW-UHFFFAOYSA-N	268.356	4.440	0	40	CIAB	
CCC(C)(C)C(=O)c1ccc(Br)s1	54402189	IJNPMIIRVSYWEV-UHFFFAOYSA-N	261.184	4.130	0	40	CIAB	
Cc1ccc(NC(=O)Cc2cccc(Cl)c2)c(C)c1	67786263	TZHLQICRQFAUHW-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CCSc1ncccc1[C@@H]1CCCCN1CC(C)C	72217203	KEXXQNNDVKZTPS-HNNXBMFYSA-N	278.465	4.377	0	40	CIAB	
CC(=O)O[C@@]1(C)CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C	100235525	HQKQRXZEXPXXIG-WKOIVZFLSA-N	264.409	4.181	0	40	CIAB	in-vitro
Cc1ccc2ccccc2c1[C@@H](O)c1ccccc1F	161005477	WFFDULYGDCXHDP-SFHVURJKSA-N	266.315	4.369	0	40	CIAB	
CC(C)c1csc2nc([C@@H]3CCC(F)(F)C3)[nH]c(=O)c12	225671609	HBKGANUFOQMKLQ-MRVPVSSYSA-N	298.358	4.011	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1	348089378	VJSKLHCNZMGMTD-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
CN(C)[C@H](CC1CC1)C1(c2ccc(Cl)cc2)CCC1	575411050	ZGXMCIFMBWGPEK-MRXNPFEDSA-N	277.839	4.492	0	40	CIAB	
O=C1CCCc2nn(-c3ccccc3)c(-c3cccs3)c21	106103	RPXIKHUPBAEHPP-UHFFFAOYSA-N	294.379	4.120	0	40	CIAB	
O=C(Nc1ccccc1C(F)(F)F)c1ccsc1	157763	MAAIWIZFBOEUJK-UHFFFAOYSA-N	271.263	4.019	0	40	CIAB	
O=C(O)c1cc2c(c3c1CCCC3)CC[C@H]1CCC[C@@H]21	1757290	YJUYSINWQDTACO-VXGBXAGGSA-N	270.372	4.094	0	40	CIAB	
Cc1sc2ncn(CC(C)C)c(=O)c2c1-c1ccccc1	1939671	PKXCTNLXVGJRLB-UHFFFAOYSA-N	298.411	4.089	0	40	CIAB	
O=C(CCc1ccc(Br)cc1)C1CCCC1	2517211	UZNTVPPJQZHPNO-UHFFFAOYSA-N	281.193	4.141	0	40	CIAB	
CCCCc1ccc(NC(=O)c2cccc(F)c2)cc1	3088410	VMDOOQZVJIIZDE-UHFFFAOYSA-N	271.335	4.421	0	40	CIAB	
C[C@H](CCc1ccccc1)Nc1ncnc2sccc12	3352047	CBAXLYRTZHLJBI-GFCCVEGCSA-N	283.400	4.125	0	40	CIAB	
COc1cccc2c1CCC1=C2CC[C@H]2C[C@H](O)CC[C@@]12C	4529716	MMEWPAVSFKMBDM-LRDNONRASA-N	298.426	4.356	0	40	CIAB	
O=C(/C=C/c1cccc(Cl)c1)Nc1ccc(F)c(F)c1	5671086	VEDFTPCZDGYCGB-QPJJXVBHSA-N	293.700	4.270	0	40	CIAB	
CNc1nc(-c2ccc(Cl)cc2Cl)cs1	6671410	OLTSVXVOVXIQDP-UHFFFAOYSA-N	259.161	4.159	0	40	CIAB	
C[C@@H]1CCC[C@@H](C)N1C(=S)Nc1ccc(Cl)cc1	6795010	JPZBWHJKHSZIBM-GHMZBOCLSA-N	282.840	4.300	0	40	CIAB	
COc1cc(OC)cc(C(=O)Nc2cccc(C(C)C)c2)c1	11868786	MEBMFQZSGVIKOQ-UHFFFAOYSA-N	299.370	4.080	0	40	CIAB	
Cc1ccc(NC2=NC(=O)S/C2=C\c2ccco2)cc1	12514719	GWWMHBPEAPAKET-LCYFTJDESA-N	284.340	4.306	0	40	CIAB	
Cc1ccc(F)cc1NC(=S)Nc1cccc(F)c1	13840367	NBFVGTCPZMNMBQ-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
CCC[C@H](C)NC(=O)c1cc(C(C)C)nc2ccccc12	14634529	YZRYYFWATUFRAP-ZDUSSCGKSA-N	284.403	4.277	0	40	CIAB	
Cc1ccc(O[C@H](C)CNc2ccc(C)c(C)c2)cc1	19738449	DVRWNMGORMMEKO-MRXNPFEDSA-N	269.388	4.491	0	40	CIAB	
C[C@H](NCc1ccc2ccccc2c1)c1cccc(O)c1	37150870	MGMONUFDNOOUIS-AWEZNQCLSA-N	277.367	4.396	0	40	CIAB	
O=C(CCc1ccc(-c2ccccc2)o1)N1CCCCCC1	40159843	ZDJQGEWZBXHEKW-UHFFFAOYSA-N	297.398	4.282	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)Cc2ccc(C)c(C)c2)c(C)c1	44902540	SJWABXHVRSJRFV-QGZVFWFLSA-N	295.426	4.340	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2cc(-c3cccs3)[nH]n2)c1	51315635	XAMMYEQBGWPLEQ-UHFFFAOYSA-N	297.383	4.007	0	40	CIAB	
Cc1cc2nc(C)n(CCc3ccccc3)c2cc1C	76556474	LGJFQHQONYKVGN-UHFFFAOYSA-N	264.372	4.204	0	40	CIAB	
O[C@@H](c1ccc(F)cc1Br)C1CCCCC1	95731377	GTOSCWOLXXKIMD-CYBMUJFWSA-N	287.172	4.202	0	40	CIAB	
Brc1cc(-c2ccccc2)cc2ncoc12	96943805	LIKKPOKOIOJEEE-UHFFFAOYSA-N	274.117	4.257	0	40	CIAB	
Cc1ccc(NC(=S)NC2(C3CC3)CCCC2)c(C)c1	225841880	HFLIAFUIVVTKHW-UHFFFAOYSA-N	288.460	4.313	0	40	CIAB	
S=C(Nc1cccc(Cl)c1)NC1(C2CC2)CCCC1	225844796	QNQQQRPPNBTSAM-UHFFFAOYSA-N	294.851	4.349	0	40	CIAB	
Cc1nn(-c2ccccc2)c2c1CCC(c1ccccc1)=N2	409061165	XNTAJXWFXXSIRO-UHFFFAOYSA-N	287.366	4.248	0	40	CIAB	
CC[C@H](c1ccccc1)c1n[nH]c(-c2cccc(C)c2)n1	642882561	MMNVNDHCVCYPOI-MRXNPFEDSA-N	277.371	4.322	0	40	CIAB	
COc1ccc(-c2cc(=O)c3cc(Cl)ccc3o2)cc1	42165	YJKSRWNNPFNRAH-UHFFFAOYSA-N	286.714	4.122	0	40	CIAB	biogenic
COc1ccc2[nH]c3c(c2c1)CCN[C@H]3[C@@H]1CC=C(C)CC1	386492	CBURKUOQISWBOD-ACJLOTCBSA-N	296.414	4.110	0	40	CIAB	biogenic
c1ccc(CNCCCCCCNCc2ccccc2)cc1	1686973	SDEZNODBTRWJQZ-UHFFFAOYSA-N	296.458	4.126	0	40	CIAB	
FC1(F)S[C@H]2c3ccccc3CC[C@H]2C1(F)F	1697885	UMCBRGMYDNHVKZ-ZJUUUORDSA-N	262.271	4.265	0	40	CIAB	
O=Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccccn12	2510934	GCBVBCFUJFMPGQ-UHFFFAOYSA-N	298.345	4.481	0	40	CIAB	
c1ccc(Oc2ccc(NC3=NCCC3)cc2)cc1	4064079	RZGLNPUCMSFEAM-UHFFFAOYSA-N	252.317	4.083	0	40	CIAB	
CCc1ccccc1NC(=O)c1csc2c1CCCC2	5032562	FFUCZAHAUWMQOB-UHFFFAOYSA-N	285.412	4.442	0	40	CIAB	
COc1cc2ccccc2cc1C(=O)NC1CCCCCC1	5443398	CVKMUGIVBPJTJD-UHFFFAOYSA-N	297.398	4.301	0	40	CIAB	
O=C(N1CCCCC1)N(c1ccccc1)c1ccccc1	6096723	DKMZFFROTLTIPQ-UHFFFAOYSA-N	280.371	4.431	0	40	CIAB	
CCc1ccccc1NC(=O)c1ccccc1OC(F)F	6258696	MZPJQTHAHIJOLK-UHFFFAOYSA-N	291.297	4.103	0	40	CIAB	
CCCCc1ccc(NCc2ccc3c(c2)OCO3)cc1	6390603	OREGBBUEQQOOJR-UHFFFAOYSA-N	283.371	4.370	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(N3CCCC3)cc2)c(C)c1	7383179	AEWMPISPOUDEEU-UHFFFAOYSA-N	294.398	4.156	0	40	CIAB	
CCc1ccc(NC(=O)[C@H](C)Oc2ccc(C)cc2C)cc1	8477639	PEPYOWDXXMTTCL-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
Cc1cccc(NC(=O)Cc2coc3ccc(C)cc23)c1	9430792	RFPDZQNPNOEUCI-UHFFFAOYSA-N	279.339	4.231	0	40	CIAB	
Cc1nc(-c2ccccc2)c2n1-c1ccccc1[C@H]2N=O	9943013	BYXPOLGJEKTBTF-MRXNPFEDSA-N	275.311	4.017	0	40	CIAB	
CCc1ccccc1NC(=S)Nc1ccccc1C	13788616	AHMWVEWYJZQBAU-UHFFFAOYSA-N	270.401	4.366	0	40	CIAB	
Cc1nc2ccccc2nc1-c1[nH]c2ccccc2c1C	16266592	KMWQQFYRGSYZOG-UHFFFAOYSA-N	273.339	4.395	0	40	CIAB	
O=C(Nc1ccc2ccccc2c1)c1ccsc1	16598896	SHSVERJWXNFIIE-UHFFFAOYSA-N	253.326	4.154	0	40	CIAB	
Cc1cc(C)cc(-c2nnc(-c3csc(C)c3)o2)c1	16991831	NYGWMDZWRLGNSH-UHFFFAOYSA-N	270.357	4.390	0	40	CIAB	
Cc1ccc(C)c(NC(=O)CCc2ccc(F)cc2)c1	18113980	QLWGTKQYJWGVRP-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
CCCCC(=O)Nc1ccc(OC)c(Cc2ccccc2)c1	24787058	FRAIOFNLDWPXLG-UHFFFAOYSA-N	297.398	4.415	0	40	CIAB	
Cc1ccc([C@H]2CCCN2C(=O)c2cc(C)oc2C)cc1	32754101	ZFCFZLDAKPCONC-QGZVFWFLSA-N	283.371	4.182	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2ccc3[nH]c(C)cc3c2)c1	36394943	NEAUDWSUGZJPKH-UHFFFAOYSA-N	278.355	4.345	0	40	CIAB	
Cc1ccc(CNCCc2c(C)[nH]c3ccc(F)cc23)cc1	36657755	MMIVTQBFIOQBHD-UHFFFAOYSA-N	296.389	4.256	0	40	CIAB	
O=C(O)c1cc(Cl)ccc1Sc1ccccc1	39206942	AWTIBEQBLHXDAR-UHFFFAOYSA-N	264.733	4.189	0	40	CIAB	in-vitro
Cc1nc2cc(NC(=O)NC3CCCCC3)ccc2s1	41595266	UUOGPXLUIZLQDW-UHFFFAOYSA-N	289.404	4.059	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cc(F)ccc2C)c(F)c1	71760567	HXONURCTQVHIHC-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CC(C)(C)c1nc(Cl)c2cccc(Cl)c2n1	90494677	OXRJONGCPOCTEE-UHFFFAOYSA-N	255.148	4.234	0	40	CIAB	
COc1ccc(C(=O)c2ccc(Cl)cc2C)cc1F	95916462	UMPGZNFYBHLVCD-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
COc1ccc(CC(=O)c2cc(Cl)ccc2C)cc1	95916604	DVWSTYHQULUDPG-UHFFFAOYSA-N	274.747	4.082	0	40	CIAB	
CC(C)c1ccc(C(=O)C(F)(F)C(F)(F)F)cc1	95917077	YWBUXBNKNVCQOM-UHFFFAOYSA-N	266.209	4.190	0	40	CIAB	
CCC1(CC)CCCN(C(=O)c2ccccc2)CC1	97105215	IHLRUWGHLLWGOL-UHFFFAOYSA-N	259.393	4.119	0	40	CIAB	
c1ccc(C2=NN(c3ccccc3)[C@@H]3[C@@H]2[C@@H]2CC[C@@H]3C2)cc1	103076461	WESSKLLMYOYFPY-CIWUYKSXSA-N	288.394	4.326	0	40	CIAB	
CC1=CC(C)(C)N([C@@H](C(=O)O)C(C)C)c2c(C)cccc21	223209075	QSQPHOZIISJIPG-OAHLLOKOSA-N	287.403	4.106	0	40	CIAB	
CCCN(c1ccc(Cl)c(Cl)c1)[C@@H](CC)C(=O)O	224995315	KSWFENRVJRGDIQ-LBPRGKRZSA-N	290.190	4.073	0	40	CIAB	
CCC[C@@H](C)NC(=O)C1c2ccccc2Oc2ccccc21	77210	XMWZVFANUYGTIV-CYBMUJFWSA-N	295.382	4.229	0	40	CIAB	
Cc1cc(C)cc(NC(=S)Nc2ccc(F)cc2)c1	485171	AYDLEKWEGXBXSV-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
COc1ccc(Cn2c(C(C)(C)C)cc3cccnc32)cc1	1402657	QHRANOXBCDUHPL-UHFFFAOYSA-N	294.398	4.391	0	40	CIAB	
CCc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1	3566020	YKXYMLUKRACAIV-UHFFFAOYSA-N	253.345	4.118	0	40	CIAB	
O=C(O)c1cc(/C=C\c2ccccc2)nc2ccccc12	4562652	AIPAKELAKKZKMZ-KHPPLWFESA-N	275.307	4.103	0	40	CIAB	
CCc1nc(NCC(C)C)c2oc3ccccc3c2n1	5217736	QJGBOTYRHWRMTE-UHFFFAOYSA-N	269.348	4.006	0	40	CIAB	
CC1CCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CC1	5427476	NHVDYIRUYJFCNQ-HWKANZROSA-N	298.213	4.265	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)CCC1CCCC1	5467662	VGMJJTBLHMRCLX-AWEZNQCLSA-N	253.430	4.289	0	40	CIAB	
CN1c2ccccc2Sc2c1n[nH]c2-c1ccccc1	5544625	WKLAVFDUBHYSED-UHFFFAOYSA-N	279.368	4.309	0	40	CIAB	
CC(=O)C[C@H](c1ccccc1)c1ccccc1[C@@H](C)N(C)C	6443415	OJRSDRGLDWIRSG-OXQOHEQNSA-N	295.426	4.420	0	40	CIAB	
Cc1csc(Sc2ncnc3sc(C)c(C)c23)n1	7983863	ZHHOPBIZGYNAIK-UHFFFAOYSA-N	293.442	4.224	0	40	CIAB	
Cc1ccoc1C(=O)Nc1ccc(C(C)(C)C)cc1	8770716	HZALREQSFNFSGD-UHFFFAOYSA-N	257.333	4.138	0	40	CIAB	
O=C(Nc1ccccn1)c1cc(-c2ccccc2)cs1	9118013	ZRBRIKZRCFJONG-UHFFFAOYSA-N	280.352	4.062	0	40	CIAB	
O=C1[C@H](Cc2ccccc2)CCC[C@@H]1Cc1ccccc1	16973003	BCGXZKQRZAYEKC-KDURUIRLSA-N	278.395	4.457	0	40	CIAB	
Cc1cccc(NC(=O)N[C@H](C)c2ccc(F)cc2F)c1	18175428	BXOLJCXDDYUKHJ-LLVKDONJSA-N	290.313	4.156	0	40	CIAB	
Cc1ccc(-c2cc3ccccc3oc2=O)cc1Cl	20160521	FKKUGPYHPBRJHE-UHFFFAOYSA-N	270.715	4.422	0	40	CIAB	
CC[C@H](NC(=O)NC1CCCCC1)c1ccc(C)c(C)c1	20536716	VHOGRVBQLQYGIE-KRWDZBQOSA-N	288.435	4.386	0	40	CIAB	
CSc1ccc(NC(=O)CCc2ccc(F)cc2)cc1	32774183	HSFFDOMMUDQSFE-UHFFFAOYSA-N	289.375	4.119	0	40	CIAB	
O=C(O)c1cc(-c2ccc(F)cc2)c2ccsc2c1	40175403	JGDZGYVMBVFHPT-UHFFFAOYSA-N	272.300	4.406	0	40	CIAB	
FC(F)(Cl)Oc1ccc(Cl)c(Br)c1	95215669	OFTXJKVEIPSYLC-UHFFFAOYSA-N	291.906	4.270	0	40	CIAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccccc2Cl)C1	104080943	ZHXQFFBSBIEALE-YVEFUNNKSA-N	291.822	4.381	0	40	CIAB	
CCc1ccc(CC(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1	224877378	FPVFIJVMRNWLLW-MRXNPFEDSA-N	295.426	4.286	0	40	CIAB	
Cc1ccc([C@@H](NC(=O)C(C)(C)C)c2ccccc2)cc1	225774943	BVGRAESRXXYAIN-KRWDZBQOSA-N	281.399	4.247	0	40	CIAB	
COc1ccccc1CN(C)[C@H](C)Cc1ccc(C)cc1	601032730	OPOYXGQXRAORRI-MRXNPFEDSA-N	283.415	4.067	0	40	CIAB	in-vitro
O=C1/C(=C\c2ccc(F)cc2)CCCc2ccccc21	104064	ICCNQCYBMACSJF-QINSGFPZSA-N	266.315	4.428	0	40	CIAB	
CC(C)c1nc2ccccc2n1CCc1ccccc1	572597	MCBZPVDDCLSDAC-UHFFFAOYSA-N	264.372	4.402	0	40	CIAB	
CCc1nc2ccccc2n1Cc1ccc(Cl)cc1	572607	RMZUCBNDWOZAMQ-UHFFFAOYSA-N	270.763	4.300	0	40	CIAB	
O[C@H]1c2ccccc2CCc2ccc3ccccc3c21	971589	IZTGAOLGBGTSBD-IBGZPJMESA-N	260.336	4.020	0	40	CIAB	
O[C@@H]1c2ccccc2CCc2ccc3ccccc3c21	971590	IZTGAOLGBGTSBD-LJQANCHMSA-N	260.336	4.020	0	40	CIAB	
Cc1ccc(OCCCC(=O)Nc2cc(C)ccc2C)cc1	3607335	QTPANJSBOJHESS-UHFFFAOYSA-N	297.398	4.410	0	40	CIAB	
CCOC(=O)[C@]12CCCCC1=CC1(CC2)SCCS1	5104418	OXISAMHLDQDOTK-AWEZNQCLSA-N	298.473	4.006	0	40	CIAB	
CCCOc1ccccc1NC(=O)c1ccc(C)cc1	5512550	ZXDIAOATYFCXTQ-UHFFFAOYSA-N	269.344	4.036	0	40	CIAB	
C[C@@H](NC(=O)Nc1ccccc1)C12CC3CC(CC(C3)C1)C2	6416301	XBJXSEHNUTXSEI-PGBRGIIUSA-N	298.430	4.413	0	40	CIAB	
Cc1ccccc1NC(=O)CCCc1c[nH]c2ccccc12	13137700	JYHGIKOPRPTZTO-UHFFFAOYSA-N	292.382	4.438	0	40	CIAB	
O=Cc1ccc2ccn(Cc3ccc(Cl)cc3)c2c1	15424309	RKQZUJNWEAMKJQ-UHFFFAOYSA-N	269.731	4.156	0	40	CIAB	
Cc1cccc(CC(=O)Nc2nc3ccc(C)cc3s2)c1	17154638	SKVIYNCSWGAVEN-UHFFFAOYSA-N	296.395	4.094	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2cc(N)ccc2Cl)cc1	19277145	IIPNDUIPUAGZHU-UHFFFAOYSA-N	288.778	4.298	0	40	CIAB	
Cc1cc(N)ccc1NC(=O)c1cc(Cl)cc(Cl)c1	19736772	ZVPVPCIIIGPVDC-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)Nc2ccc3c(c2)CCC3)cc1	20366808	VLRXFBVOPFXPGN-CQSZACIVSA-N	294.398	4.366	0	40	CIAB	
O=C(Nc1cccc(Cl)c1Cl)c1ccsc1	22595544	BLJJMBQTLSWTOD-UHFFFAOYSA-N	272.156	4.307	0	40	CIAB	
Cc1occc1C(=O)Nc1ccc(OC2CCCC2)cc1	31245555	UYGKTWBMYFWYTM-UHFFFAOYSA-N	285.343	4.162	0	40	CIAB	
Cc1ccc(NC(=O)CCOc2ccc(C)c(C)c2)c(C)c1	40060207	WWBLOHCUVSBEEB-UHFFFAOYSA-N	297.398	4.328	0	40	CIAB	
CC(C)C(=O)Nc1ccc(SC2CCCC2)cc1	40072095	WTEHFYKDPQTCDB-UHFFFAOYSA-N	263.406	4.316	0	40	CIAB	
CCc1ccc(NC(=O)N[C@H]2CCc3ccccc32)cc1	44845485	VQSHLKNFTPRSPP-KRWDZBQOSA-N	280.371	4.058	0	40	CIAB	
O=C(Nc1cnc2ccccc2c1)c1ccnc2ccccc12	66338983	HFYDTJGNOHGLFK-UHFFFAOYSA-N	299.333	4.035	0	40	CIAB	
CCCc1ccc(C(=O)N2CCC[C@@H]2c2ccccn2)cc1	67806731	CQSCACGEUJPPAS-GOSISDBHSA-N	294.398	4.011	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)[C@@H](C)c1ccccc1	96026214	QTVCJRRTKPECMA-GJZGRUSLSA-N	261.409	4.123	0	40	CIAB	
CC[C@@H](COC)N[C@@H](c1ccc(F)cc1F)C(C)(C)C	97017308	DMPLLIQINSAYDM-WFASDCNBSA-N	285.378	4.067	0	40	CIAB	
CCCC(=O)c1ccc(Br)c(C(F)(F)F)c1	164035903	YCXXPMUQXFQYEJ-UHFFFAOYSA-N	295.098	4.451	0	40	CIAB	
CC[C@H](C)N1c2cc(OC)c(C=O)cc2C(C)=CC1(C)C	223183385	AGMRYCXYUVIJFR-ZDUSSCGKSA-N	287.403	4.308	0	40	CIAB	
CC[C@@H](C)n1c(CC2CCCCC2)ccc1C(=O)O	226023897	DAFPRSFUFQOTDO-GFCCVEGCSA-N	263.381	4.280	0	40	CIAB	
O=C(O)c1ccc(-c2cccc([C@H]3CCCCCN3)c2)cc1	257202731	ANCORKBYNLGELL-GOSISDBHSA-N	295.382	4.257	0	40	CIAB	
CCCN(c1ccccc1Oc1ccccc1)[C@H](C)C(=O)O	260680863	VZDJHINCEMGTIZ-CQSZACIVSA-N	299.370	4.168	0	40	CIAB	
CC(=O)c1ccc2noc(-c3ccc(Cl)cc3)c2c1	3047139	DCNWZMWERMSHRB-UHFFFAOYSA-N	271.703	4.351	0	40	CIAB	
Clc1ccc(-c2csc(N3CCCCC3)n2)cc1	3351259	RNZOHJZYAYUEFT-UHFFFAOYSA-N	278.808	4.454	0	40	CIAB	
CCOC(=O)c1[nH]c2ccccc2c1-c1ccc(C)cc1	4106893	OJIVMWHUURMXMX-UHFFFAOYSA-N	279.339	4.320	0	40	CIAB	
CCc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1	4666186	RNYRZQOXQZDZOV-UHFFFAOYSA-N	273.763	4.084	0	40	CIAB	
O=C(CSCc1ccc(Cl)cc1)Nc1ccccc1	5236360	FEWVWUZQYLWVIX-UHFFFAOYSA-N	291.803	4.212	0	40	CIAB	
Cc1nc2ccccc2nc1COc1cccc(Cl)c1	6500424	DWTBUNIEFNTJBZ-UHFFFAOYSA-N	284.746	4.171	0	40	CIAB	
O=C(Nc1nc2c(ccc3ccccc32)s1)C1CCC1	7670815	JWZLASVKQJDANJ-UHFFFAOYSA-N	282.368	4.188	0	40	CIAB	
CC(C)c1ccccc1NC(=O)Cc1cccc(F)c1	7967048	ZKGBASFODVWAGL-UHFFFAOYSA-N	271.335	4.130	0	40	CIAB	
CC[C@@H]1CCCCN1c1ccc(N)cc1C(F)(F)F	8701204	XGXGFWHGBYYPTG-LLVKDONJSA-N	272.314	4.057	0	40	CIAB	
C[C@H](NC(=O)c1ccccc1C(F)(F)F)c1cccs1	14237759	QIFNFGLRVJBOEC-VIFPVBQESA-N	299.317	4.258	0	40	CIAB	
C[C@@H]1CCCC[C@@H]1NC(=O)Cc1ccc2ccccc2c1	18227740	PSZWXXGBUJOLMB-KDOFPFPSSA-N	281.399	4.077	0	40	CIAB	
C[C@@](CC(=O)C1CC1)(Sc1ccccc1)C1CC1	40166287	HYZFRWJBRWQGFX-INIZCTEOSA-N	260.402	4.317	0	40	CIAB	
Cc1noc([C@@H](C)SCc2cccc(Cl)c2)n1	59830842	VULDGQTTWGJBQB-MRVPVSSYSA-N	268.769	4.026	0	40	CIAB	
Clc1ccc(C=C(Br)Br)cc1	67738753	DNPRIRIOOKQBDK-UHFFFAOYSA-N	296.389	4.428	0	40	CIAB	
Cc1ccc(-c2cc(-c3ccccc3F)nc(N)n2)cc1C	71978320	LDBGEWHHAHSTFL-UHFFFAOYSA-N	293.345	4.149	0	40	CIAB	
Cc1ccc([C@H](NC(=O)Nc2ccccc2)C(C)(C)C)o1	72284982	GZLOPVIQELIZRJ-HNNXBMFYSA-N	286.375	4.497	0	40	CIAB	
O=C(c1ccc(CSc2ccccc2)cc1)N1CCCC1	72644973	HHWHVFQAFQKMPF-UHFFFAOYSA-N	297.423	4.215	0	40	CIAB	
Cc1cccc2nc(Cc3ccc(Cl)cc3)oc12	73638708	SVLRKDWSIPNDCI-UHFFFAOYSA-N	257.720	4.380	0	40	CIAB	
Fc1ccc(COc2cc(F)ccc2Br)cc1	89064197	QENDPZVSDBDONE-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
CC(C)(C)c1ccc(-c2nc(-c3ccc(N)cc3)no2)cc1	225173034	FAYPCSYQWLVPHH-UHFFFAOYSA-N	293.370	4.283	0	40	CIAB	
CC[C@@H](NC(=S)Nc1ccc(C)cn1)c1ccccc1C	225759161	BQYDZTXPUMXRJO-OAHLLOKOSA-N	299.443	4.136	0	40	CIAB	
CC(C)C1(NC(=S)Nc2ccc(F)cc2)CCCC1	225851575	HVQDANKYEHVVGG-UHFFFAOYSA-N	280.412	4.081	0	40	CIAB	
Cc1ccc2c(c1)c1c(n2C(=O)C(C)C)CCCC1	227158192	JKXYRGWDGUYKOJ-UHFFFAOYSA-N	255.361	4.125	0	40	CIAB	
CCc1cccc2c(=O)c(C(C)C)c(C3CC3)[nH]c12	685938797	YLFSBWWFHGGNGM-UHFFFAOYSA-N	255.361	4.091	0	40	CIAB	
NCc1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1	1553704780	ICFLUDSFVCDTAO-UHFFFAOYSA-N	299.377	4.151	0	40	CIAB	
CSc1cccc(Nc2cc(C(F)F)nc(C)n2)c1	1888881979	GMTOTUVVLAQFHL-UHFFFAOYSA-N	281.331	4.188	0	40	CIAB	
O=C(Oc1cccc2cccnc12)c1ccc(Cl)cc1	59468	IFILFBQUNORDJM-UHFFFAOYSA-N	283.714	4.107	0	40	CIAB	
CC(C)Oc1ccc2c(=O)c(-c3ccccc3F)coc2c1	178258	ZLONCWNVZSGHJI-UHFFFAOYSA-N	298.313	4.386	0	40	CIAB	
CC(C)Sc1cc(N2CCCC2)nc(-c2ccccc2)n1	387273	NKTKIUMYRPZGOC-UHFFFAOYSA-N	299.443	4.244	0	40	CIAB	
Cc1cccc(C(=O)CCc2ccc(C)cc2C)c1	2517473	HTFUHXZLQOEJOE-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Cc1nn(-c2ccccc2)c(Cl)c1C(=O)c1ccccc1	3075293	SPUBGWOTCJSKHR-UHFFFAOYSA-N	296.757	4.065	0	40	CIAB	
FC(F)(F)C[C@@H]1C2C[C@@]3(F)CC1(F)C[C@@](F)(C2)C3	3121415	JCHUQDNUCDDHKT-JNUOMVRZSA-N	272.232	4.287	0	40	CIAB	
CC(C)(C)OC(=O)Nc1cccc(-c2ccc(C=O)o2)c1	4312935	FBEKTLHNVKYQCU-UHFFFAOYSA-N	287.315	4.106	0	40	CIAB	
CCN(CC)Cc1ccc(OCc2ccccc2)cc1	4616794	PXIDXTYWJRGJQM-UHFFFAOYSA-N	269.388	4.107	0	40	CIAB	
CCn1c(-c2ccc(C)cc2)cs/c1=N\c1ccccn1	4623337	MQAFPVLXAHZKGH-ZPHPHTNESA-N	295.411	4.172	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ccncc1	5394748	BUMWIKDABAPVKZ-DUXPYHPUSA-N	293.153	4.040	0	40	CIAB	
CCCCCC(=O)Nc1nc2ccc(Cl)cc2s1	6040114	HEDCIJGNYZWIDQ-UHFFFAOYSA-N	282.796	4.469	0	40	CIAB	
O=C(Cc1ccc2ccccc2c1)Nc1cccc(F)c1	8287741	WSCLZFUBQGXZJX-UHFFFAOYSA-N	279.314	4.160	0	40	CIAB	
CC(C)[C@H](C)NC(=O)c1ccc(-c2ccccc2)cc1	17055175	ONUKEBXZPPFTNZ-AWEZNQCLSA-N	267.372	4.128	0	40	CIAB	
Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(O)c1	19232380	OVXOJGFFNBQQGA-UHFFFAOYSA-N	296.153	4.260	0	40	CIAB	
c1cnc2[nH]c([C@@H]3CCCN(Cc4ccsc4)C3)cc2c1	19346927	IEOHAPDABGITES-OAHLLOKOSA-N	297.427	4.004	0	40	CIAB	
Cc1ccc(CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1	20502346	AOWBBDXTNGUSDK-INIZCTEOSA-N	281.399	4.032	0	40	CIAB	
Cc1ccsc1C(=O)N[C@H](C)Cc1cccc(Cl)c1	32930840	OXDXXHAVODPNGE-LLVKDONJSA-N	293.819	4.071	0	40	CIAB	
CCOC(=O)c1cc2c(C(F)(F)F)ccc(Cl)c2[nH]1	34925954	LZAVZQMRWIRPHF-UHFFFAOYSA-N	291.656	4.017	0	40	CIAB	
Cc1cc(CN[C@@H](C)c2ccc(Cl)cc2Cl)no1	44296167	IUKBBBIFYMLKQQ-VIFPVBQESA-N	285.174	4.141	0	40	CIAB	
COc1ccc(C(F)(F)F)cc1C(=O)C1CCCCC1	82726288	KWYPMZPSWWDSGZ-UHFFFAOYSA-N	286.293	4.477	0	40	CIAB	
C[C@@H](NCc1cc2ccccc2[nH]1)c1cccs1	95421298	DNOXPLLOYKQMNC-LLVKDONJSA-N	256.374	4.080	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1	95633997	RGZKVJBXOPUNEE-HUUCEWRRSA-N	288.387	4.058	0	40	CIAB	
CCCCCOc1cc(F)ccc1C(=O)C(F)(F)F	95740035	YYNITDKNUWMVKI-UHFFFAOYSA-N	278.245	4.140	0	40	CIAB	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1nc2ccccc2s1	103503531	UPTNZHAQTOMLDI-SRVKXCTJSA-N	286.400	4.061	0	40	CIAB	
Cc1ccsc1CN1CCC[C@H]1c1cccc2nccn12	257254108	KBQMPLXVMPPNHL-AWEZNQCLSA-N	297.427	4.041	0	40	CIAB	
Fc1ccc(Br)c(COC2CCCCC2)c1	309178612	AXLKVRDJAGTZJR-UHFFFAOYSA-N	287.172	4.438	0	40	CIAB	
Clc1ccc(-c2nnc3cccc(Cl)n23)c(Cl)c1	54372	BVHWCNSBWPSOLG-UHFFFAOYSA-N	298.560	4.357	0	40	CIAB	
O=c1sc2c(s1)S[C@@H]1c3ccccc3C[C@@H]1S2	71422	DNKIADAZBCYZOP-DTWKUNHWSA-N	296.463	4.034	0	40	CIAB	
Cc1cccc(C)c1NC(=O)COc1ccccc1C(C)C	133448	MWUMXIJQCCDLRX-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
COc1cccc(Nc2ncnc3sc(C)c(C)c23)c1	215477	DSMLOSXCXPRTPU-UHFFFAOYSA-N	285.372	4.060	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2ccc(C)cc2C)cc1	587118	CREVEGUYRUKQBQ-PKNBQFBNSA-N	265.356	4.264	0	40	CIAB	
CCCCNc1nc(-c2ccccc2O)nc2ccccc12	2193818	PYXWYLDJUZLUHG-UHFFFAOYSA-N	293.370	4.214	0	40	CIAB	
Cc1ccccc1OC(=O)Cc1c(Cl)cccc1Cl	3246919	DVJVAEAYJFOPSB-UHFFFAOYSA-N	295.165	4.450	0	40	CIAB	
Cc1cccc(O[C@@H](C)C(=O)Nc2cccc(C)c2C)c1	3524074	FGKSSVDMJZHZQY-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
CSc1ccccc1C(=O)Nc1ccc2c(c1)CCC2	3556163	SUXAHTAROHSVTP-UHFFFAOYSA-N	283.396	4.150	0	40	CIAB	
Cc1cccc(NC(=O)N2CCCC[C@@H]2c2cccnc2)c1	4232510	AXTTWCNPFDVVSS-QGZVFWFLSA-N	295.386	4.149	0	40	CIAB	
O=Nc1c(N=O)c(N=O)c(N=O)c(N=O)c1N=O	4901393	QJORNKIPCDPSFY-UHFFFAOYSA-N	252.102	4.074	0	40	CIAB	
COc1cc(CNCC(C)C)ccc1OCc1ccccc1	5384294	CYXIKQFBCCKBCM-UHFFFAOYSA-N	299.414	4.020	0	40	CIAB	
CCOc1ccc(-c2onc(C)c2-c2ccccc2)c(O)c1	5451566	WQAKUIIRKSQCER-UHFFFAOYSA-N	295.338	4.421	0	40	CIAB	biogenic
Cc1ccc2sc(NC(=O)c3ccccc3)nc2c1C	6478574	SHCANPJSZCQYII-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
O=C(N[C@@H](c1ccccc1)c1cccs1)c1cccs1	6575599	FKJRQWIMXLHKPI-HNNXBMFYSA-N	299.420	4.329	0	40	CIAB	
c1ccc2c(COc3ncnc4sccc34)cccc2c1	7159268	RLAGSOJIEIKAIS-UHFFFAOYSA-N	292.363	4.424	0	40	CIAB	
CC(C)c1ccc(O[C@H](C(=O)O)c2ccccc2)cc1	11895887	GWEKPLQCCGIDCE-INIZCTEOSA-N	270.328	4.015	0	40	CIAB	
c1ccc([C@@H](Nc2ncnc3ccsc23)C2CC2)cc1	12789068	XAIUYMJUTYMAHI-CQSZACIVSA-N	281.384	4.255	0	40	CIAB	
Cc1ccc2cccc(OC(=O)/C=C\c3ccccc3)c2n1	13124208	JHEYWNDFLNTDMS-QBFSEMIESA-N	289.334	4.162	0	40	CIAB	
Cc1ccc(NC(=O)N[C@H]2CCCc3ccccc32)cc1	15934212	ZBCCTBPLXRDHRU-KRWDZBQOSA-N	280.371	4.194	0	40	CIAB	
COc1ccc(CNc2ccc(C(F)(F)F)cc2)cc1	19909778	LIXRSUKDZATMLV-UHFFFAOYSA-N	281.277	4.326	0	40	CIAB	
Fc1cccc(CNc2ncc(Cl)cc2Cl)c1	20362214	AVORPBMBUOKENC-UHFFFAOYSA-N	271.122	4.140	0	40	CIAB	
CC(C)(C)c1ccc(-c2nc3cc(N)ccc3[nH]2)cc1	22147779	DICOHQUCEYVYRE-UHFFFAOYSA-N	265.360	4.110	0	40	CIAB	
Cc1ccc2sc(NC(=O)CC(C)(C)C)nc2c1C	28232791	HIOXKQAYEOHSEC-UHFFFAOYSA-N	276.405	4.288	0	40	CIAB	
CCc1ccccc1O[C@H](C)C(=O)Nc1cccc(C)c1C	30753115	IQHRZTZSXOEAEV-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
C[C@H](NC(=O)c1ccc2cc[nH]c2c1)c1ccc(Cl)cc1	32479699	FWRQWDGAXWJTTL-NSHDSACASA-N	298.773	4.312	0	40	CIAB	
CC[C@H](C)NC(=O)c1ccc(CSc2ccccc2)o1	32765507	OIGYHJZQEIZTRY-LBPRGKRZSA-N	289.400	4.100	0	40	CIAB	
CCCCCOc1ccc(C(=O)c2cc(C)ccn2)cc1	45028625	NDYBBKQENCGFNB-UHFFFAOYSA-N	283.371	4.190	0	40	CIAB	
CCCCN1CCC[C@H]1c1cccnc1NCC(C)C	72213260	YZJJVSGGTBAZQL-INIZCTEOSA-N	275.440	4.087	0	40	CIAB	
CCC(=O)c1cnc(SCc2ccccc2)cc1C	72223446	GNRNUEUKVKFAHH-UHFFFAOYSA-N	271.385	4.275	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)N[C@H]2CCc3ccccc32)cc1	72331407	HTYCIKNGFBMAQH-SFHVURJKSA-N	293.410	4.401	0	40	CIAB	
CC[C@@H](Cc1ccccc1)N(C)c1ncnc2ccsc12	76061204	HHNLSESSQRYFRH-AWEZNQCLSA-N	297.427	4.149	0	40	CIAB	
CCCCN(c1ccccc1)c1ccc(C=O)cc1	81582442	NVVRTFDEHSLQJE-UHFFFAOYSA-N	253.345	4.437	0	40	CIAB	in-vitro
Cc1ccc(C(=O)c2ccnc3ccccc23)cc1C	83295067	UCDZSVHORYPURG-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
CN[C@@H](c1cc2cc(Br)cc(C)c2o1)C(C)C	88075730	WFVFFMCXZLTUFJ-CYBMUJFWSA-N	296.208	4.420	0	40	CIAB	in-vitro
CN(Cc1cccc(O)c1)[C@@H](c1ccccc1)C(F)(F)F	93052263	WNALJEZGJGMXDO-HNNXBMFYSA-N	295.304	4.128	0	40	CIAB	
CC(C)c1cnc(-c2ccc(NC(=O)c3ccco3)cc2)o1	96408351	DMWAHFXLYKGQIH-UHFFFAOYSA-N	296.326	4.310	0	40	CIAB	
Cc1nnc([C@H](C)Sc2ncc(C(C)C)n2C(C)C)o1	96416357	VFLAZRLDUVXLDC-JTQLQIEISA-N	294.424	4.132	0	40	CIAB	
O=C(O/C(=C/c1ccccc1)C(F)(F)F)c1ccccc1	100477066	WDBHYWQLMJOLRO-SDNWHVSQSA-N	292.256	4.447	0	40	CIAB	
CC(C)[C@@H](NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)c1cccs1	104878789	CRBTXNDXASPKMT-SZOQZIPDSA-N	291.460	4.388	0	40	CIAB	
CN(C)/C(=C/c1ccccc1)c1ccc2ccccc2n1	115929248	MZZRWXLPSGVSHQ-XMHGGMMESA-N	274.367	4.295	0	40	CIAB	
CCN(Cc1ccccc1)C(=O)c1cc(C)c(C)cc1C	225652017	QDLPGDDONPGNRO-UHFFFAOYSA-N	281.399	4.274	0	40	CIAB	
O=C1CS[C@@H](c2ccccc2)N1c1ccc(Cl)cc1	99454	YTVITVSGMROXJU-HNNXBMFYSA-N	289.787	4.119	0	40	CIAB	
CCCCCc1cc(Br)c(OC)c(OC)c1	1646581	CGQOAOGOROWSQL-UHFFFAOYSA-N	287.197	4.199	0	40	CIAB	
CCOP(=O)(OCC)C(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C	1697668	BYGDBCMGZZOCDK-VXGBXAGGSA-N	288.324	4.018	0	40	CIAB	
COc1ccc(CCC(=O)c2ccc(C)cc2C)cc1	2516562	GHZPZLQGCMHOEV-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
CC(C)c1ccccc1NC(=O)Cc1ccccc1F	3448075	CNTZSYWUOLFCIE-UHFFFAOYSA-N	271.335	4.130	0	40	CIAB	
C[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3CN12	4023048	NYVOMCNJIDSPNP-BUXKBTBVSA-N	274.367	4.018	0	40	CIAB	biogenic
Brc1ccc(-c2cnc3n2CCCCC3)cc1	4247168	CWKFAAMLXPZJCF-UHFFFAOYSA-N	291.192	4.039	0	40	CIAB	
CCN(Cc1ccccc1)Cc1ccccc1Cl	4551081	HUMKKYCMMXHFKA-UHFFFAOYSA-N	259.780	4.362	0	40	CIAB	
Oc1ccc(-c2nc(-c3ccccc3)cs2)cc1	5775857	DKXVVPYNEPDZNT-UHFFFAOYSA-N	253.326	4.183	0	40	CIAB	
Cc1cccc(NC(=O)c2cc(Cl)ccc2F)c1C	7070143	WJGUEKIJBPTYMG-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
Cc1c(CO)c2ccccc2n1Cc1ccccc1Cl	8701611	LAHLJGXIJPJMMB-UHFFFAOYSA-N	285.774	4.144	0	40	CIAB	
C/C=C/C=C/C(=O)N[C@H](c1ccccc1)c1ccc(C)cc1	12805975	NBMNMUQWIGGAOM-LHYZNULVSA-N	291.394	4.333	0	40	CIAB	
O=C(Nc1ccc(Oc2ccccc2Cl)cc1)C1CC1	16303301	ZJXMCXFZQGDKDM-UHFFFAOYSA-N	287.746	4.481	0	40	CIAB	
CCOc1ccccc1CNc1cccc(C)c1C	19964226	FATAEHGFKWCOJX-UHFFFAOYSA-N	255.361	4.314	0	40	CIAB	
Brc1ccc(CNC2CCCCCC2)s1	20122656	NBVYSBQUIBNCOG-UHFFFAOYSA-N	288.254	4.323	0	40	CIAB	
Cc1ccc(C)c(CC(=O)NC2CCCCCCC2)c1	20454490	FFMCQVGSOOZJSL-UHFFFAOYSA-N	273.420	4.075	0	40	CIAB	
O=C(Nc1cccc(OC2CCCC2)c1)c1cccs1	31205947	XNVLPGKSQRYBKK-UHFFFAOYSA-N	287.384	4.322	0	40	CIAB	
CC[C@@H](NC(=O)NC1CCCCC1)c1ccc(C)cc1	57580669	WBARXDGVPAAYLB-MRXNPFEDSA-N	274.408	4.078	0	40	CIAB	
COc1ccc([C@@H](C)Sc2nncs2)cc1Cl	69777952	PUXAUULUNHLRKR-SSDOTTSWSA-N	286.809	4.053	0	40	CIAB	
CCc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1	70238371	LTQWWWPBWNOTJR-UHFFFAOYSA-N	256.736	4.446	0	40	CIAB	
CC(=O)N1CCCC[C@@H]1c1cccnc1SC(C)(C)C	72217455	PZTYFSBGUWCVMI-CQSZACIVSA-N	292.448	4.046	0	40	CIAB	
Cc1ccc(-c2ncc(N3CCCCC3)s2)cc1	72238702	PUQAGDPKGMOGJD-UHFFFAOYSA-N	258.390	4.109	0	40	CIAB	
Cc1cccc(C(=O)c2ccc(F)c(Cl)c2)c1C	95916168	XKUNMZSXXFHQTM-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(Cl)c(F)c2)cc1F	95916262	RBUMVDZLTNGIDI-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
COc1ccc(C(=O)c2cccc(Cl)c2C)cc1F	95916355	VSFURQLHPHYAJK-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
COc1cc(C(=O)c2ccc(Cl)c(Cl)c2)ccc1F	95916643	CYKQLXHEPMHCEX-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
c1ccc2c(c1)CC[C@H](Sc1nnc(C3CC3)s1)C2	95941672	HGQMBAGFUWHHKM-ZDUSSCGKSA-N	288.441	4.065	0	40	CIAB	
CC[C@H](C)N(C(=O)c1cc(F)ccc1C)[C@H](C)CC	95997615	GLVALLXMHXTDBC-BETUJISGSA-N	265.372	4.173	0	40	CIAB	
OCc1ccc(-c2ccc(-c3cccs3)o2)s1	96318509	GSZUNNVGQYJFHL-UHFFFAOYSA-N	262.355	4.229	0	40	CIAB	
C[C@H]1CC2=C(C[C@@]1(C)[C@@]1(C)NCCO1)C(C)(C)CCC2	105689205	FQJQKNKQNJSHCA-VHSSKADRSA-N	277.452	4.265	0	40	CIAB	
CCn1c(C)c(CNC(C)C)c2cc(OC(C)C)ccc21	223769652	RNFSGKWHZGZTNZ-UHFFFAOYSA-N	288.435	4.255	0	40	CIAB	
Cc1ccccc1[C@H](NC(=O)C(C)(C)C)c1ccccc1	225487196	LWGPELUHQBQUBP-QGZVFWFLSA-N	281.399	4.247	0	40	CIAB	
COc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1O	226291057	WWFFAHQBSFAFIH-UHFFFAOYSA-N	283.327	4.332	0	40	CIAB	
C[C@H]1CCN(C(=O)c2ccc(Oc3ccccc3)o2)C[C@H]1C	501647762	SRXNKRFXSCYOEI-UONOGXRCSA-N	299.370	4.190	0	40	CIAB	
CC[C@H](Cc1ccccc1)c1nc(-c2cc(C)ccn2)no1	546997214	HBKKYSIOWJYIPY-OAHLLOKOSA-N	293.370	4.176	0	40	CIAB	
Cc1ccccc1C(=O)Oc1ccc(C(C)C)cc1	129640	CYYAUDSIUUOTCA-UHFFFAOYSA-N	254.329	4.338	0	40	CIAB	
Cc1ccc(-c2nc(NC(=O)c3ccco3)sc2C)cc1	142755	KREPJPDKKWCUFD-UHFFFAOYSA-N	298.367	4.272	0	40	CIAB	
O=C1c2ccccc2CCC[C@]12O[C@@H]2c1ccc(Cl)cc1	163847	BGNJFEUJBNAOTK-MSOLQXFVSA-N	298.769	4.369	0	40	CIAB	
CCc1ccccc1NC(=O)Cc1c(F)cccc1Cl	367277	GPVUAWMRIOOPMN-UHFFFAOYSA-N	291.753	4.223	0	40	CIAB	
O=C1CCCc2ccccc2N1Cc1cccc(Cl)c1	1386967	FPQSQSYIVWZIFQ-UHFFFAOYSA-N	285.774	4.210	0	40	CIAB	
Fc1ccccc1CSc1nccn1-c1ccccc1	1389976	HOAHXDIOJBVDCP-UHFFFAOYSA-N	284.359	4.304	0	40	CIAB	
Cc1cc2n(n1)[C@@H](c1cccc(Cl)c1)Nc1ccccc1-2	1430292	ROFYMRDEWQXYGW-KRWDZBQOSA-N	295.773	4.484	0	40	CIAB	
O=C(CCc1cc(F)c(F)c(F)c1)c1ccccc1F	2517865	ZMSISOKSRDDHBM-UHFFFAOYSA-N	282.236	4.059	0	40	CIAB	
COc1ccc2c(Cc3ccccc3Cl)cncc2c1O	3848610	BOEDJQDWRFHSFB-UHFFFAOYSA-N	299.757	4.193	0	40	CIAB	biogenic
Cc1cccc(OCC(=O)Nc2ccc(C(C)C)cc2)c1C	5748118	GSJYABJDXWKNOX-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
CC[C@H](C)NCc1ccccc1OCc1ccc(F)cc1	5907946	KAAYIFLLVUNKHC-AWEZNQCLSA-N	287.378	4.293	0	40	CIAB	
CC(=C\c1ccccc1)/C=C1/C(=O)Nc2ccccc21	6295477	GDVDDILKIBLXSR-PKRRCJCNSA-N	261.324	4.126	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(F)cc1F)c1ccc(Cl)cc1	6343214	NQLFIISAJNJZQU-SECBINFHSA-N	295.716	4.109	0	40	CIAB	
O=C(O)c1ccc(OCc2cccc(Cl)c2)c(Cl)c1	7603987	YZOMEFGASCKZMH-UHFFFAOYSA-N	297.137	4.271	0	40	CIAB	
C[C@H](NC(=O)Cc1coc2ccc3ccccc3c12)C1CC1	8778269	XHLWOGZJGIXIEO-LBPRGKRZSA-N	293.366	4.043	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc(F)c(F)c2)c(C)c1	12615860	CLHJCDYQALMQNC-UHFFFAOYSA-N	275.298	4.142	0	40	CIAB	
CCc1ccccc1Nc1nnc(SC(C)C)s1	16681152	PSKAGTMBFYIQCF-UHFFFAOYSA-N	279.434	4.345	0	40	CIAB	
CC1CCN(C(=O)[C@H](C)Sc2ccc(Cl)cc2)CC1	20238515	GICQBOGNXMWPIE-LBPRGKRZSA-N	297.851	4.079	0	40	CIAB	
O=C(Cc1cccs1)c1ccc(Cl)cc1Cl	38126045	ZEKGUEDDQYUQRA-UHFFFAOYSA-N	271.168	4.480	0	40	CIAB	
Cc1cc(Cl)nc(COc2ccccc2C(C)C)n1	58043418	VSOWNAUAVDWSMG-UHFFFAOYSA-N	276.767	4.141	0	40	CIAB	
O=C(O)[C@@H]1C[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1	70452979	IUHVDWSAANFXPF-NXEZZACHSA-N	297.137	4.442	0	40	CIAB	
Cc1cc(Oc2ccccc2)ncc1[C@@H](N)c1ccccc1	72223165	GVMISIIHAOJVTG-IBGZPJMESA-N	290.366	4.230	0	40	CIAB	
CC1=C[C@@H](C)[C@@](C)([C@H]2O[C@H](C)CC(C)(C)O2)CC1	100743769	SCSBONVORAHFCA-NYTXWWLZSA-N	252.398	4.299	0	40	CIAB	
C[C@@H](NC(=O)c1csc2ccccc12)[C@H]1C[C@@H]2CC[C@@H]1C2	101988325	QVJHCRITGRAXRL-RGCMKSIDSA-N	299.439	4.456	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(F)cc2C)cc1Cl	108057422	JXGQSYFNSBZMKJ-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
CC[C@@H](NC(=O)CCc1ccccc1F)c1ccccc1	223509274	LZJBNKRXKMIJOJ-QGZVFWFLSA-N	285.362	4.026	0	40	CIAB	
Cc1cccc(O[C@@H](C)C(=O)NC(C)(C)CC(C)(C)C)c1	224133110	NWVQUYMISJHUGQ-AWEZNQCLSA-N	291.435	4.093	0	40	CIAB	
O=C(Cc1ccsc1)N1CCCC[C@H](c2ccccc2)C1	390826004	XOOUPYIJZPTDFD-KRWDZBQOSA-N	299.439	4.087	0	40	CIAB	
Cc1cc([C@@H](C)NCC2CCC(C(F)(F)F)CC2)no1	500568139	GLXAKBLNUURIIB-VOMCLLRMSA-N	290.329	4.002	0	40	CIAB	
CCC[C@@H](C)C(=O)c1cccc(F)c1C(F)(F)F	575361166	SIKGOHBPLGDWCZ-MRVPVSSYSA-N	262.246	4.463	0	40	CIAB	
CC(C)[C@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21	115020	VKSLMUGQQGBHEW-PKOBYXMFSA-N	292.382	4.212	0	40	CIAB	
CN1CC[C@H](CC(c2ccccc2)c2ccccc2)C1	1628105	VVNHYGQKKOIHMW-MRXNPFEDSA-N	265.400	4.160	0	40	CIAB	
Cc1cc(C)cc(CCC(=O)c2ccc(F)c(F)c2)c1	2517724	ABHFCKJFDWUDRH-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
CC[C@@H]1CCCCN1C(=O)CSc1ccccc1Cl	3221503	HNBPWAUZBHWYTR-GFCCVEGCSA-N	297.851	4.223	0	40	CIAB	
O=C(OC1CCCC1)c1cc(Cl)ccc1Cl	3258478	WEVAVJDTXOISIK-UHFFFAOYSA-N	259.132	4.093	0	40	CIAB	
Cc1csc(NC(=O)c2cc3c(s2)CCCCC3)n1	3359514	ARESBEWQNPJCFW-UHFFFAOYSA-N	292.429	4.034	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)c1cccc(Cl)c1	3566329	ZTOHMLUJMHNJDQ-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CC1=C[C@H](C)[C@H]([C@@H]2O[C@H](C)CC(C)(C)O2)[C@@H](C)C1	4094033	LLZPBVFDZAVNIP-SBJFKYEJSA-N	252.398	4.155	0	40	CIAB	
Fc1ccc([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)cc1	4450237	JTHJSVUIZWYLCH-RYQLBKOJSA-N	283.346	4.460	0	40	CIAB	
CC[C@@H](C)N(C(=O)c1ccccc1Cl)[C@H](C)CC	5467640	SFUGRWOTXNRGFC-VXGBXAGGSA-N	267.800	4.379	0	40	CIAB	biogenic
O=C1O/C(=C\Oc2cccc3ccccc23)c2ccccc21	5605020	JPOKNKBKWYHBOZ-PDGQHHTCSA-N	288.302	4.388	0	40	CIAB	
CC[C@H](C(=O)Nc1ccccc1C(C)=O)c1ccccc1	7002874	YTPMMTQEXHBMHQ-HNNXBMFYSA-N	281.355	4.022	0	40	CIAB	
O=C(Nc1ccccc1F)N1CCC[C@H]1c1ccccc1	10463782	FOHCSDHDFJXJIT-INIZCTEOSA-N	284.334	4.195	0	40	CIAB	
CC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1	11690128	YXMXXQYUSLJVLP-UHFFFAOYSA-N	255.100	4.456	0	40	CIAB	
Cc1cc(-c2csc(NC3CCCC3)n2)c(C)[nH]1	14245363	KOZJHSUYEADCQZ-UHFFFAOYSA-N	261.394	4.110	0	40	CIAB	
CCCCCOc1ccc(C(=O)c2cccc(C)n2)cc1	45028498	IPCSPPGAUNMOFF-UHFFFAOYSA-N	283.371	4.190	0	40	CIAB	
CCc1ccc2nc(-c3cc(N)cc(C)c3O)sc2c1	62719975	QFYHIXMTVWJNLS-UHFFFAOYSA-N	284.384	4.122	0	40	CIAB	
COc1ccc(O[C@H](C)c2nc3ccc(C)cc3[nH]2)cc1	76555395	RJSUOGMKWSCNKI-GFCCVEGCSA-N	282.343	4.020	0	40	CIAB	
C[C@@H](NCc1ccc(Cl)nc1)[C@H](C)c1ccccc1	83473727	XWOVXHCQBHLQIT-QWHCGFSZSA-N	274.795	4.017	0	40	CIAB	
CCC[C@@H](C)C(=O)c1cccc(OC(F)(F)F)c1	165460323	CIHOQHMVPPILOG-SECBINFHSA-N	260.255	4.204	0	40	CIAB	
Cc1ccc(Nc2ccc(C(=O)OC(C)C)cc2N)cc1C	225419130	FJZCXJGJTAZZID-UHFFFAOYSA-N	298.386	4.194	0	40	CIAB	
Cc1ccc([C@H](C)[C@H](C)CNC(=O)OC(C)(C)C)cc1	225752593	TWYSSDKMKUPIDU-ZIAGYGMSSA-N	277.408	4.259	0	40	CIAB	
C[C@H]1C[C@H](C)CN(c2c(Cl)cc(N)cc2Cl)C1	226316437	JFUGRCHOPKQXED-IUCAKERBSA-N	273.207	4.058	0	40	CIAB	
CC(=O)Nc1ccc(OCc2c(F)cccc2Cl)cc1	564473	BSVGOUDNFSCPEZ-UHFFFAOYSA-N	293.725	4.017	0	40	CIAB	
Cc1nc(NC2CCCCC2)c2c3c(sc2n1)CCC3	753803	CSTIXAITMAUTGC-UHFFFAOYSA-N	287.432	4.233	0	40	CIAB	
CCOP(=O)(OCC)C(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C	1697669	BYGDBCMGZZOCDK-NEPJUHHUSA-N	288.324	4.018	0	40	CIAB	
O=C(O)c1cccc(COc2ccc(Cl)cc2Cl)c1	2578453	PXHNPUIIITVOQE-UHFFFAOYSA-N	297.137	4.271	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)Cc1cccs1	4600555	NEYAKJIVYVVFRH-LBPRGKRZSA-N	273.401	4.443	0	40	CIAB	
O=C(O)CCCCCCCCCC[C@@H]1CCCCN1	4802613	UDEUQFZBHGYEGK-OAHLLOKOSA-N	269.429	4.114	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2ccc(C)c(C)c2)cc1	10325676	AMSDXHHUTQBZEG-UHFFFAOYSA-N	267.372	4.183	0	40	CIAB	
c1coc(-c2cnc(-c3ccncc3)nc2-c2ccco2)c1	12233258	NOMYGEDDIPRRKY-UHFFFAOYSA-N	289.294	4.059	0	40	CIAB	
CC[C@H](C(=O)N[C@@H](C)c1ccccc1OC)c1ccccc1	15967103	FYGYDSCQJCVKSV-HOCLYGCPSA-N	297.398	4.066	0	40	CIAB	
c1cnc2[nH]c([C@H]3CCCN(Cc4ccsc4)C3)cc2c1	19346929	IEOHAPDABGITES-HNNXBMFYSA-N	297.427	4.004	0	40	CIAB	
CC[C@H](C)c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1	21596366	UIUPYPJDUHGSQC-NSHDSACASA-N	292.448	4.059	0	40	CIAB	
Cc1cccc(C)c1NC(=O)/C=C/c1nc2ccccc2o1	21890641	PLSNVZHDONJXCX-ZHACJKMWSA-N	292.338	4.097	0	40	CIAB	
c1ccc2c(c1)SCCN2Cc1cccc2cccnc12	25808082	QMICYPXDSDDJEW-UHFFFAOYSA-N	292.407	4.347	0	40	CIAB	
O=C(Oc1ccccc1)c1cnc(-c2ccccc2)s1	40128236	VMNXMRCZAAKPCJ-UHFFFAOYSA-N	281.336	4.029	0	40	CIAB	
Cc1cc2nc(-c3ccccc3)cc(C(=O)O)c2cc1C	40163687	KQUUINXPEWKGQO-UHFFFAOYSA-N	277.323	4.217	0	40	CIAB	
CCOC(CCCCCc1ccccc1)OCC	43503290	IZPFINBRGHJTSQ-UHFFFAOYSA-N	250.382	4.189	0	40	CIAB	
CCCc1ccc(-c2ccc(C(=O)C(=O)OCC)cc2)cc1	43504633	ASMWASIHGSWQAH-UHFFFAOYSA-N	296.366	4.052	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1cccnc1OC(C)C	72211983	QKJVEGGCSKISCN-MRXNPFEDSA-N	276.424	4.196	0	40	CIAB	
C[C@H](Cc1ccc2ccccc2n1)SC1=NCCS1	83090389	JFITXHFQKHADNW-LLVKDONJSA-N	288.441	4.002	0	40	CIAB	
Cc1cc(CN2CCCc3ccccc32)c2ccccc2n1	84083444	NKMBBTQAUXHQOE-UHFFFAOYSA-N	288.394	4.496	0	40	CIAB	
OC/C(=C/C1CCCCC1)c1ccc(Br)cc1	91302051	FGALZGLGINRBDB-UVTDQMKNSA-N	295.220	4.405	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)CC1(CC(=O)O)CCCC1	95634136	SIWQVZOUNRFXRD-UHFFFAOYSA-N	294.778	4.256	0	40	CIAB	
CCCCCOc1c(F)cc(F)cc1Br	95915415	KAHQLFCGEMSNKT-UHFFFAOYSA-N	279.124	4.296	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2ccccc2C)cc1C	207764765	RSYSJHMLDIIKSK-UHFFFAOYSA-N	267.372	4.183	0	40	CIAB	
CCOc1cc(CN[C@@H](C)CC)ccc1OCC(C)C	225157490	NXAFAHNUMHAZCY-AWEZNQCLSA-N	279.424	4.008	0	40	CIAB	
Cc1ccc(NC(=S)NC2(C3CC3)CCCC2)cc1C	225843273	QNBOSQFPCKWEMU-UHFFFAOYSA-N	288.460	4.313	0	40	CIAB	
Cc1csc(=Nc2ccccc2)n1-c1ccccc1	254442761	ZAZFBFUGJVVJQE-UHFFFAOYSA-N	266.369	4.080	0	40	CIAB	
COc1ccccc1CC[C@H]1CCCCN1c1cccnc1	257308499	TWXRWEBPPYTLOH-QGZVFWFLSA-N	296.414	4.082	0	40	CIAB	
CC(=O)c1ccc(Nc2nc(-c3ccccn3)cs2)cc1	813403	HMRAQODENXBVJY-UHFFFAOYSA-N	295.367	4.151	0	40	CIAB	
CS[C@]1(C)C[C@@H]2[C@H](C[C@H]1N1CCCCC1)C2(C)C	1634956	ATUFQGIVQRQCFZ-DSJMHWKBSA-N	267.482	4.029	0	40	CIAB	
CCC[C@H](C(=O)Nc1ccc(F)cc1F)c1ccccc1	3427786	UANRBFVIVKHZEW-AWEZNQCLSA-N	289.325	4.487	0	40	CIAB	
CN(c1ccccc1)c1cccc(Br)c1	5328832	CEMPURMKXMWSNH-UHFFFAOYSA-N	262.150	4.217	0	40	CIAB	
Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1Cl	5749599	YLZWHRNKSFXZGM-UHFFFAOYSA-N	261.796	4.390	0	40	CIAB	in-vitro
Cc1coc(-c2cc(C(=O)O)c3cccc(Cl)c3n2)c1	5793350	WRMKZCFRTOODSZ-UHFFFAOYSA-N	287.702	4.155	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(F)cc2C)cc1C	6439003	NCEKZUYCHBBCNX-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
CC(=O)c1sc(-c2ccc(Br)cc2)nc1C	6654672	GSDSMPMKVBKTCM-UHFFFAOYSA-N	296.189	4.084	0	40	CIAB	
O=C(Nc1cccc(F)c1)c1cc(Cl)sc1Cl	9156544	NDBWPQZNJFECBA-UHFFFAOYSA-N	290.146	4.446	0	40	CIAB	
CCOC(=O)C[C@H](CCC(C)C)[C@@H]1CCOC(C)(C)C1	12297127	CNGOEQUGNGJBHE-LSDHHAIUSA-N	284.440	4.197	0	40	CIAB	biogenic
C[C@@H](c1cccs1)N(C)C(=O)Nc1ccccc1F	12895525	LBWVARLCLWKBPO-JTQLQIEISA-N	278.352	4.112	0	40	CIAB	
CCc1ccc(Cl)c(CC)c1NC(=O)[C@H]1C[C@H]1C	14116672	RUYUDTSHIPSECC-SKDRFNHKSA-N	265.784	4.059	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1N	19282216	PJEKKGSAZJFXTJ-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Fc1ccc(CNc2ccc(Br)cc2F)cc1	19907938	XQSQLACGMOZJRG-UHFFFAOYSA-N	298.130	4.339	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)c1cc(C)n(C2CC2)c1C	32738125	WMFGEQIKHPJEBZ-UHFFFAOYSA-N	286.350	4.140	0	40	CIAB	
Cc1nc(-c2cccc(NC(=O)c3ccccc3)c2)oc1C	33773102	GBKFMRAVVUJOAI-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
COc1ccccc1C(=O)c1ccc(Cl)cc1Cl	40930107	LXRPGWDXKBVMRC-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
CC(=O)Nc1ccccc1NC12CC3CC(CC(C3)C1)C2	60318876	RGWXFDFIGVYOBA-UHFFFAOYSA-N	284.403	4.026	0	40	CIAB	
CC(C)n1ncc2c1N=C(O)C[C@@H]2C1CCCCC1	71283805	FFTACTFRJHOAQD-GFCCVEGCSA-N	261.369	4.120	0	40	CIAB	
C=Cc1cnc(N2CCCc3ccccc32)cc1C	72223928	MZBJDSJXSAJBFK-UHFFFAOYSA-N	250.345	4.117	0	40	CIAB	
COC(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C	72932927	MRZZXDUZVJNFQL-UHFFFAOYSA-N	264.365	4.427	0	40	CIAB	
c1ccc(SCc2csc(-c3ccoc3)n2)nc1	78566109	WWGMDYXPHUYECY-UHFFFAOYSA-N	274.370	4.090	0	40	CIAB	
C[C@@H](Nc1cnn(-c2ccccc2)c1)c1ccccc1	82711663	PRWVPOKDDMCUMW-CQSZACIVSA-N	263.344	4.045	0	40	CIAB	
C[C@H](SCC1CCOCC1)c1ncc(C(C)(C)C)o1	85228696	OFAMXICMLZLOSD-NSHDSACASA-N	283.437	4.193	0	40	CIAB	
CC[C@H](C)c1ccc(NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)cc1	102278452	QMYUZVLQEQHTQN-GZIXRCOHSA-N	269.388	4.351	0	40	CIAB	
C[C@]12C[C@@H](Sc3ccccc3N1)c1ccccc1O2	103852085	BQTQFFNTULIAGG-CVEARBPZSA-N	269.369	4.444	0	40	CIAB	
CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccccc1	113951102	FCVPBUKFJRHDJQ-KRWDZBQOSA-N	283.371	4.100	0	40	CIAB	
COC(=O)c1ccccc1C(=O)C[C@H](C)CC(C)(C)C	575362376	JODWQINKRUMGBI-LBPRGKRZSA-N	276.376	4.118	0	40	CIAB	
Cc1cc2n(n1)[C@H](c1cccc(Cl)c1)Nc1ccccc1-2	1430293	ROFYMRDEWQXYGW-QGZVFWFLSA-N	295.773	4.484	0	40	CIAB	
CC(C)=CCC[C@@H](C)CCOC(=O)c1ccccc1N	2384655	LSJVFMHIFWWGDY-CQSZACIVSA-N	275.392	4.198	0	40	CIAB	endogenous,in-man
Clc1ccc(-c2nc(-c3ccccc3)no2)cc1	2886684	JPQFHXITVXSFJA-UHFFFAOYSA-N	256.692	4.057	0	40	CIAB	
Fc1ccc(-c2csc(Nc3cccnc3)n2)cc1	3045883	NFLRJONKLODZFT-UHFFFAOYSA-N	271.320	4.088	0	40	CIAB	
CCOc1ccc(NC(=O)[C@@H]2[C@H]3CCCCC=C[C@@H]32)cc1	4525184	LXNGQYSZVKCZLE-ULQDDVLXSA-N	285.387	4.016	0	40	CIAB	
CC(C)(C)CC(=O)Nc1cccc(Cl)c1Cl	5496190	FLWNKCQOFCLIRS-UHFFFAOYSA-N	260.164	4.368	0	40	CIAB	
C[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1	6010728	UGSMQSQWLDVACQ-CQSZACIVSA-N	291.350	4.246	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1ccc(C)s1	6152512	ZCXFHUAKZMUOAH-UHFFFAOYSA-N	259.374	4.180	0	40	CIAB	
O=C(CCSc1ccc(F)cc1)Nc1ccccc1F	8289056	IHMAKYNJAABQKM-UHFFFAOYSA-N	293.338	4.086	0	40	CIAB	
Cc1ccc(NCc2ccc3c(c2)C[C@@H](C)O3)cc1C	10299522	DWQXNWRNEABAMS-CQSZACIVSA-N	267.372	4.239	0	40	CIAB	
C[C@@H](Sc1ccccc1)C(=O)NC[C@H](C)c1ccccc1	23444729	HNXSFMOJSSJHTK-LSDHHAIUSA-N	299.439	4.087	0	40	CIAB	
C[C@H](CC(=O)Nc1ccc2ccccc2n1)c1ccccc1	32731966	MIIDZNKCIAXMJD-CQSZACIVSA-N	290.366	4.367	0	40	CIAB	
CCn1c(CNC(C)(C)CC(C)(C)C)nc2ccccc21	38046830	WEPYCDWERCLGHL-UHFFFAOYSA-N	287.451	4.361	0	40	CIAB	
Cc1ccccc1NC(=O)N1CC[C@@H](c2ccccc2)C1	38935613	ANIHSKXCBRSZIM-MRXNPFEDSA-N	280.371	4.016	0	40	CIAB	
CC(C)C(=O)c1c(O)c(Cl)cc(Cl)c1Cl	52068510	VLNKYDBQRFXWDE-UHFFFAOYSA-N	267.539	4.191	0	40	CIAB	
COc1cccc2cc(C(=O)Nc3cc(F)ccc3C)oc12	75484849	IRNJAOFWRRDOKL-UHFFFAOYSA-N	299.301	4.141	0	40	CIAB	
Cc1cccc(NC(=O)Cc2csc3ccccc23)c1	76556549	ZTAHASZSVMYVAC-UHFFFAOYSA-N	281.380	4.391	0	40	CIAB	
CC(C)Cn1cc(-c2cccc3ccccc23)cn1	85391339	KOWIVQPOCKVOME-UHFFFAOYSA-N	250.345	4.359	0	40	CIAB	
FC(F)(F)c1cc(Br)ccc1N1CCCC1	95080862	GFTWHJSZXVCEHL-UHFFFAOYSA-N	294.114	4.068	0	40	CIAB	
CCSc1cccc(OC(F)(F)C(F)F)c1	95740305	ZYKCLKTUWZARPL-UHFFFAOYSA-N	254.248	4.035	0	40	CIAB	
Cc1cc(C(=O)c2cc(F)ccc2F)ccc1Cl	95916499	LJWZOJMMERQWAS-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CC[C@H](C(=O)c1cc(F)cc(F)c1)c1ccccc1	165294188	GYWZKIMRHAIVFE-HNNXBMFYSA-N	260.283	4.341	0	40	CIAB	
CCCC[C@H](C)OC(=O)c1snnc1-c1cccs1	223845723	RTLVKTPASUXGJY-VIFPVBQESA-N	296.417	4.002	0	40	CIAB	
CCCCNCc1ccc(OC2CCCC2)c(OCC)c1	225157114	FGFAPLNRKLHQHV-UHFFFAOYSA-N	291.435	4.296	0	40	CIAB	
CC[C@H](NC(=S)Nc1cccc(C)n1)c1ccccc1C	225759224	ONVUOAUMXNRFBO-HNNXBMFYSA-N	299.443	4.136	0	40	CIAB	
CCOC(=N)c1c(Cl)cccc1Oc1ccccc1	228966567	YAYAHCBCDGZSIB-UHFFFAOYSA-N	275.735	4.494	0	40	CIAB	
CC[C@H](C(=O)OC)N1c2ccc(C)cc2[C@H](C)CC1(C)C	260624826	VAVJBAOMFBCVDU-UKRRQHHQSA-N	289.419	4.039	0	40	CIAB	
Cc1ccc(C(=O)COCc2ccccc2)c(Cl)c1	381967189	IXPBTMNETFWQLT-UHFFFAOYSA-N	274.747	4.048	0	40	CIAB	
FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1	118594	VCOMYMMMFREKQC-UHFFFAOYSA-N	289.260	4.392	0	40	CIAB	biogenic,in-vitro
c1cnc2nc(-c3ccsc3)c(NC3CCCCC3)n2c1	428765	KJBFKXHJUOKYLE-UHFFFAOYSA-N	298.415	4.202	0	40	CIAB	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)CC(C)C)c1	559381	XZTUXOXOMREJIW-UHFFFAOYSA-N	296.798	4.063	0	40	CIAB	
Cc1ccc2sc(-c3ccccc3)cc(=O)c2c1	1686378	OSNPWABWYPIYII-UHFFFAOYSA-N	252.338	4.237	0	40	CIAB	
O[C@@H](c1ccccc1)c1ccc2c3c(cccc13)CC2	3009541	KFNCMTJSPMMBRK-IBGZPJMESA-N	260.336	4.020	0	40	CIAB	
C[C@H]1C=CCC(C)(C)[C@H]1C(=O)C[C@@H](C)NCc1ccccc1	5151620	QMLSZOCKIAJRPY-FRQCXROJSA-N	299.458	4.362	0	40	CIAB	
Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1ccccn1	5635782	GUBFFVKXUHXMJR-LBPRGKRZSA-N	296.395	4.235	0	40	CIAB	
CC[C@H](C)NCc1ccc(OCc2ccccc2)cc1	5907927	NDQFYTAWDJPGQB-HNNXBMFYSA-N	269.388	4.154	0	40	CIAB	
CC1CCC(NC(=O)Nc2cccc(Cl)c2)CC1	6263608	LORGLQPYCRTMBV-UHFFFAOYSA-N	266.772	4.040	0	40	CIAB	
N=c1[nH]c(-c2ccc3c(c2)Sc2ccccc2O3)cs1	8628605	XKNAAAVQQAVDMP-UHFFFAOYSA-N	298.392	4.480	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ncccc2C)c(Cl)c1	9482978	YIPGJAJXSACFOP-UHFFFAOYSA-N	291.807	4.161	0	40	CIAB	
Cc1ccsc1/C=C1/C(=O)Nc2ccc(Cl)cc21	12923897	WZKZHXQIVIEIAY-YRNVUSSQSA-N	275.760	4.203	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(Cl)o1)c1cccc(Cl)c1	13012655	WYVUDTGXHKWHIA-MRVPVSSYSA-N	284.142	4.077	0	40	CIAB	
CCCCOc1ccccc1C(=O)Nc1ccccc1	14031964	LGXDNNXNXQOERV-UHFFFAOYSA-N	269.344	4.118	0	40	CIAB	
O=C(NC1CCCCC1)c1ccc2c3c(cccc13)CC2	14051773	BPDKUYRSMKLURG-UHFFFAOYSA-N	279.383	4.001	0	40	CIAB	
Nc1cc(-c2ccccc2)c2cc(Cl)ccc2n1	20506705	ZAVHPPBSMGSTHT-UHFFFAOYSA-N	254.720	4.137	0	40	CIAB	
Cc1nc(NC(=O)c2ccoc2C)sc1-c1ccccc1	31967993	XVMRJEYVTIXCAJ-UHFFFAOYSA-N	298.367	4.272	0	40	CIAB	
c1ccc2oc(N3CCC[C@H]3c3ccsc3)nc2c1	48236061	ZETRATMJCHPVJX-ZDUSSCGKSA-N	270.357	4.231	0	40	CIAB	
O=C(CCc1ccccc1Cl)NCCC1=CCCCC1	60634430	BYSVYFVPYMGXSY-UHFFFAOYSA-N	291.822	4.279	0	40	CIAB	
C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1	85418962	YZAUULUSHNUJIP-SNVBAGLBSA-N	277.726	4.221	0	40	CIAB	
Cc1cc(F)cc(C(=O)c2ccc(F)cc2Cl)c1	89064265	ZFJMKWFPMIGGSW-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccc3c4c(cccc24)CC3)cc1	158887170	VWSJUYXLPCVXJZ-HXUWFJFHSA-N	274.363	4.329	0	40	CIAB	
CCC[C@H](C)C(=O)c1ccc(Br)cc1F	233326556	BGMCWRPVYVBEGV-QMMMGPOBSA-N	273.145	4.207	0	40	CIAB	
CC(C)C(=O)c1ccc(C(F)(F)F)cc1Cl	390360206	RNUAYZWUILSOPM-UHFFFAOYSA-N	250.647	4.198	0	40	CIAB	
CCCC(CCC)C(=O)c1cc(F)c(F)c(OC)c1	575358021	BZBNQQHCBHARMF-UHFFFAOYSA-N	270.319	4.373	0	40	CIAB	
CC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1N	116825	HOQOBNCJEIGGEO-UHFFFAOYSA-N	273.401	4.497	0	40	CIAB	
CC1(C)C(C(=O)Nc2ccccc2C(F)(F)F)C1(C)C	126445	ABPKLYLKYYBMJV-UHFFFAOYSA-N	285.309	4.326	0	40	CIAB	
CCCC(=O)OC1CCC(C2CCCCC2)CC1	1608580	QRWJCNKHQCMBDM-UHFFFAOYSA-N	252.398	4.469	0	40	CIAB	
C[C@@]1(CCc2ccccc2)OC[C@@H](c2ccccc2)O1	1686271	REVMJZVUQQFZRQ-ZWKOTPCHSA-N	268.356	4.124	0	40	CIAB	
CCc1ccccc1NC(=O)/C=C/c1ccc(C)cc1	1937344	QKHMOOXRPDZPMM-OUKQBFOZSA-N	265.356	4.209	0	40	CIAB	
CCCCCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1	2194518	MILWJKLIXYKTIK-UHFFFAOYSA-N	292.382	4.323	0	40	CIAB	
O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)C1CCC1	7724311	UJMCQFFENMBGAS-UHFFFAOYSA-N	297.383	4.030	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1c[nH]c2ccccc12	9303742	CKWKRGFFGOLULS-ZDUSSCGKSA-N	272.392	4.114	0	40	CIAB	
Cc1nc(-c2ccccc2)c2n1-c1ccccc1[C@@H]2N=O	9943007	BYXPOLGJEKTBTF-INIZCTEOSA-N	275.311	4.017	0	40	CIAB	
COc1ccc(NC(=O)CCc2ccc(C(C)C)cc2)cc1	10332676	LEVLYASQDBOOKG-UHFFFAOYSA-N	297.398	4.390	0	40	CIAB	
Cc1cccc(C(=O)NCCCc2ccccc2Cl)c1	10542285	MXOZVEGIIAZWTA-UHFFFAOYSA-N	287.790	4.011	0	40	CIAB	
COc1ccc(CCCC(=O)Nc2cc(C)cc(C)c2)cc1	10777036	FGEMBVGIPWZPBA-UHFFFAOYSA-N	297.398	4.273	0	40	CIAB	
Cc1ccccc1C(=O)Oc1ccc2ccccc2c1C=O	14015671	OLLUAJZKDIKVND-UHFFFAOYSA-N	290.318	4.180	0	40	CIAB	
CC(C)[C@H](NC(=O)[C@H]1C[C@@H]1C)c1ccc(C(C)(C)C)cc1	19311769	AYLFSSIOHVUTTI-JQFCIGGWSA-N	287.447	4.453	0	40	CIAB	
COC(=O)c1c(/C=C/C=C/c2ccccc2)cccc1OC	28540275	DLIZJZCVTCSMNF-GNXRPPCSSA-N	294.350	4.208	0	40	CIAB	
O[C@@H](c1cccc(Br)c1)C1CCCCC1	37465009	CJJAYOUEMHOFOF-CYBMUJFWSA-N	269.182	4.063	0	40	CIAB	
CCc1nc(-c2cccc(NC(=O)C3CC3)c2)sc1C	48367974	LYPMGIAMHDHHAL-UHFFFAOYSA-N	286.400	4.029	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2cccc3ccccc23)c(N)c1	70462830	FGYRKXHPOUWRBT-UHFFFAOYSA-N	290.366	4.291	0	40	CIAB	
CCN1CCCC[C@H]1c1cccnc1Nc1ccccc1	72214155	KQATWIICTQTCPO-KRWDZBQOSA-N	281.403	4.372	0	40	CIAB	
CC(C)(C)[C@@H](OC(=O)CCc1ccsc1)C(F)(F)F	89621491	FUODKZYQLJYMDW-LLVKDONJSA-N	294.338	4.201	0	40	CIAB	
Clc1cc(CNCc2ccsc2)c2ncccc2c1	89807822	OZEIKQLQXHPQGS-UHFFFAOYSA-N	288.803	4.240	0	40	CIAB	
Cc1ccc(CO)c(OCc2ccccc2Cl)c1C	95095198	CEMHWWNCWOOXBN-UHFFFAOYSA-N	276.763	4.028	0	40	CIAB	
Cc1noc2c1[C@@H](c1cccc(F)c1)C1=C(O)CCCC1=N2	102717832	CMXQSAMWJPJHNK-OAHLLOKOSA-N	298.317	4.336	0	40	CIAB	
CC[C@@H](C)N1c2ccc(C=O)cc2[C@@H](C)CC1(C)C	223183622	UHOSOKATWVEROA-QWHCGFSZSA-N	259.393	4.390	0	40	CIAB	
CC[C@H](C)Oc1ccc2[nH]c(C)c(CNC(C)C)c2c1	223770554	GWFJZNFZOZAKTD-LBPRGKRZSA-N	274.408	4.152	0	40	CIAB	
Cc1ccc(C)c(C(=O)NCc2ccc(OC(C)C)cc2)c1	225884927	ZZVPZSCHZXDJDP-UHFFFAOYSA-N	297.398	4.021	0	40	CIAB	
CC(C)(C)c1ccc(-n2ncc3c2CCCCC[C@H]3O)cc1	1888916390	KFAUPIXQACSVJN-GOSISDBHSA-N	298.430	4.320	0	40	CIAB	
Cc1cccc(NC(=O)COc2ccc3ccccc3c2)c1	341748	XLDVTXYABYKNEX-UHFFFAOYSA-N	291.350	4.166	0	40	CIAB	
Cc1ccc(Sc2cc3ccccc3oc2=O)cc1	342294	QGARYFWQRLPMFM-UHFFFAOYSA-N	268.337	4.253	0	40	CIAB	
CC[C@H](C(=O)Nc1cccc(Cl)c1)c1ccccc1	482834	NQFDVXRSWKQTFQ-HNNXBMFYSA-N	273.763	4.472	0	40	CIAB	
CC1=C[C@@](O)(c2nc3ccccc3s2)CC(C)(C)C1	1609988	DHSHIUVIUYVCHG-INIZCTEOSA-N	273.401	4.250	0	40	CIAB	
Sc1ccc2ccccc2c1CNCc1ccccc1	1627327	BLEHTALMHJHORQ-UHFFFAOYSA-N	279.408	4.418	0	40	CIAB	in-vitro
Cc1cc(C)c(C(=O)c2cc(C)ccc2C)c(C)c1	1689897	WVYWNVZMFUFWRG-UHFFFAOYSA-N	252.357	4.460	0	40	CIAB	
Cc1cc2oc(=O)c(Cl)c(Cl)c2c(C)c1Cl	1722299	GEDSDJKKACCVPG-UHFFFAOYSA-N	277.534	4.370	0	40	CIAB	
COc1ccc2nc(C)cc(Nc3ccc(O)cc3C)c2c1	5336908	RYPMOSVKRUROOA-UHFFFAOYSA-N	294.354	4.309	0	40	CIAB	
S=c1[nH]c(CCC2CCCC2)nc2ccccc12	5757272	NHAQDZPGWNFTHD-UHFFFAOYSA-N	258.390	4.415	0	40	CIAB	
Cc1nc2c(c3[nH]c4ccccc4c13)C(=O)CC(C)(C)C2	5956589	MYJALUBFHMSVHS-UHFFFAOYSA-N	278.355	4.180	0	40	CIAB	biogenic
CCC[C@H](C)NC(=O)/C=C/c1ccc(Cl)cc1Cl	6324859	IYBXDODRJSHQCP-PCGIRMHASA-N	286.202	4.311	0	40	CIAB	
Cc1cc(C)cc(CSCC(=O)Nc2ccccc2C)c1	7209042	QJQDVHJVOVKCQS-UHFFFAOYSA-N	299.439	4.484	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2ccc3c(c2)CCCC3)c1	8060186	YJIOHTOLPYBGCR-UHFFFAOYSA-N	279.383	4.435	0	40	CIAB	
CC(=O)Nc1ccc(CC23CC4CC(CC(C4)C2)C3)cc1	9953964	UNIWSAMMRRUIEJ-UHFFFAOYSA-N	283.415	4.404	0	40	CIAB	
Cc1cccc(Nc2ccccc2C(=O)NC(C)C)c1C	11639954	QQVOCCOMBZINRG-UHFFFAOYSA-N	282.387	4.185	0	40	CIAB	
CCOc1ccc(C(=O)N[C@H](C)c2cc(C)ccc2C)cc1	15693593	HOUOVCVMJOYOOG-OAHLLOKOSA-N	297.398	4.193	0	40	CIAB	
CCCCC(=O)Nc1cccc(/C=C/c2ccccn2)c1	32976411	AGKQTRCWAOXJKM-VAWYXSNFSA-N	280.371	4.381	0	40	CIAB	
CCCOc1ccc(-c2nc3ccccc3[nH]2)cc1OC	41005006	WIMMTKCGZUNLFE-UHFFFAOYSA-N	282.343	4.027	0	40	CIAB	
Cc1ccc(F)c2c(Nc3ccc(C(=O)O)cc3)ccnc12	64874842	RGQWCSZRTABHBX-UHFFFAOYSA-N	296.301	4.124	0	40	CIAB	
Cc1cc(NC(=S)Nc2ccccc2C)ccc1F	71326105	OMKSKTHZIALHTI-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
COc1cccc(C(=O)O[C@@H](CC(C)C)c2ccccn2)c1	84509973	UTTLTPPFJZTVAF-KRWDZBQOSA-N	299.370	4.034	0	40	CIAB	
Oc1c2c(Cl)cccc2nc(=S)n1-c1ccccc1	253498715	MPLPCIUPPJAOIJ-UHFFFAOYSA-N	288.759	4.114	0	40	CIAB	
Brc1ccc(NCc2cccs2)cc1	571346	NYCGNOALCHEVCQ-UHFFFAOYSA-N	268.179	4.123	0	40	CIAB	in-vitro
O=C(Nc1ccccc1Cl)c1cc2ccccc2o1	3483264	VGFZIGOGJPTVEW-UHFFFAOYSA-N	271.703	4.339	0	40	CIAB	
O=C(CCN1CCCCC1)c1ccc(-c2ccccc2)cc1	4299946	CHFCUUGSOMFHED-UHFFFAOYSA-N	293.410	4.412	0	40	CIAB	
Clc1ccc2c(Cl)c3c(nc2c1)CCCC3	4353188	UPHWUTWIUIWUJB-UHFFFAOYSA-N	252.144	4.420	0	40	CIAB	
Cc1cccc(NCc2cc3cccc(C)c3[nH]c2=O)c1C	5159492	BBEPTUCKEAUSIB-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
CCCCCC(=O)Nc1nc(-c2ccc(F)cc2)cs1	5459986	PXUQKJSUDWJVNR-UHFFFAOYSA-N	292.379	4.468	0	40	CIAB	
CC(C)CNCc1ccc(OCc2ccccc2)cc1	5817292	UWQIMEGUMHKRFM-UHFFFAOYSA-N	269.388	4.011	0	40	CIAB	
CCCCCC[C@@](CCN(C)C)(C(C)=O)c1ccccc1	5973153	IJAOSALRDLLKDL-LJQANCHMSA-N	289.463	4.436	0	40	CIAB	
CCC[C@H](C)NC(=O)/C=C/c1ccc(C(C)(C)C)cc1	6324856	HOKYNRASFIWSLD-UELRPHRMSA-N	273.420	4.302	0	40	CIAB	
CCOc1ccc(/C=N/c2ccc(C)cc2C)cc1C(=O)O	6963936	YOCYNADTTKINSO-YBFXNURJSA-N	297.354	4.151	0	40	CIAB	
CCCc1sc(C(=O)Nc2ncc(C)s2)cc1CC	6969175	ROQMJTMNKCGPFZ-UHFFFAOYSA-N	294.445	4.280	0	40	CIAB	
CCCCCNCc1ccc(-c2ccc([C@@H](C)O)cc2)o1	7261325	KTQHSNOTINTUIV-CQSZACIVSA-N	287.403	4.280	0	40	CIAB	
Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccccc2C)c1	13710184	ZIRVUVXQWZORMO-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
CC[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(F)cc3)=NN12	13807553	JITIOPOAFPTMJK-SJLPKXTDSA-N	296.345	4.105	0	40	CIAB	
Cc1ccc([C@H]2SCC(=O)N2C2CCCCC2)cc1C	19927472	OJKXLBNLQXLUCJ-QGZVFWFLSA-N	289.444	4.210	0	40	CIAB	
C[C@H](N[C@@H](C)c1cc2ccccc2o1)c1cccnc1	20127862	VBSXEAKTKPRQEO-STQMWFEESA-N	266.344	4.240	0	40	CIAB	
O=C(NC1CCCCCC1)c1ccccc1C(F)(F)F	28210972	ZOKUXFXJPJGCJV-UHFFFAOYSA-N	285.309	4.158	0	40	CIAB	
Cc1ccccc1C(=O)Nc1cc(-c2ccc(F)cc2)no1	28287469	KQPQCIXNZLABGE-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
CCOc1ccc(Nc2nc3ccccc3nc2Cl)cc1	28539901	SKEPSKLJSUPLTH-UHFFFAOYSA-N	299.761	4.426	0	40	CIAB	
COP(=O)(CCCCCCCCCCC(=O)O)OC	38594922	CUEODFMRFKSQDF-UHFFFAOYSA-N	294.328	4.068	0	40	CIAB	
CC[C@H]1CCCCN1C(=O)Nc1ccc(F)cc1Cl	40097515	LZHXYCMAOZDKAF-NSHDSACASA-N	284.762	4.276	0	40	CIAB	
Cc1ccc(-c2csc(Br)n2)cc1C	41387127	JPUGVJDOGSASJI-UHFFFAOYSA-N	268.179	4.189	0	40	CIAB	
CCc1ccc(CNC(=O)Nc2ccccc2Cl)cc1	44845490	VAKXNNGNNPUIGM-UHFFFAOYSA-N	288.778	4.224	0	40	CIAB	
Cc1ccnc(C(=O)c2ccc(Oc3ccccc3)cc2)c1	45028612	DLGNNGCNTJVQFW-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
Cc1cccnc1C(=O)c1ccc(Oc2ccccc2)cc1	45028672	HRJGDEOESUZSBN-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
CC[C@@H](C)n1c(CCCCCN)nc2cc(Cl)ccc21	53994576	QSKSLCUNPPNCEO-GFCCVEGCSA-N	293.842	4.332	0	40	CIAB	
CCOc1ccc(C(=O)N[C@H](C)c2ccc(C)cc2C)cc1	59351570	UNEPAUQCXVTHAY-OAHLLOKOSA-N	297.398	4.193	0	40	CIAB	
COc1ccccc1[C@@H]1SCC(O)=Nc2ccsc21	71280598	UFCBTGHHEPPAET-ZDUSSCGKSA-N	291.397	4.181	0	40	CIAB	
COC(=O)Oc1cc(N)c(C(C)(C)C)cc1C(C)(C)C	71864152	NEMQZDZEKFZZJT-UHFFFAOYSA-N	279.380	4.009	0	40	CIAB	in-vitro
CC(C)Oc1ncccc1[C@@H]1CCCN1Cc1ccccc1	72211948	GPHLTJURSCHTEK-SFHVURJKSA-N	296.414	4.206	0	40	CIAB	
CC(C)c1ccc(-c2cc(C3(C(=O)O)CCCC3)no2)cc1	72220616	WPJRPKCBRTZAEG-UHFFFAOYSA-N	299.370	4.361	0	40	CIAB	
COCCCSc1ccc(NCc2ccco2)cc1	95429111	SHFYYUOXGCLQPG-UHFFFAOYSA-N	277.389	4.020	0	40	CIAB	
CC[C@@H](C)Oc1ccc(Br)cc1Cl	95915386	LBQFUISGHFVUSZ-SSDOTTSWSA-N	263.562	4.280	0	40	CIAB	
COC(=O)c1ccc(OCc2ccccc2C)c(Cl)c1	216812740	BRGBQGSJFPCKFM-UHFFFAOYSA-N	290.746	4.014	0	40	CIAB	
O=C(c1cc(C(F)(F)F)ccc1Cl)C(F)(F)F	218500583	VGXZPJGZMHFDPA-UHFFFAOYSA-N	276.563	4.104	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cc(Cl)ccc2C)c(C)c1	223279619	HPXVTUKHPYUROX-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
CCCO[C@@](C)(CCC)C(=O)Nc1ccc(OCC)cc1	225737309	GHRLMXPKQVXVEE-KRWDZBQOSA-N	293.407	4.009	0	40	CIAB	
C[C@H]1C[C@@H](C)CN(c2c(Cl)cc(N)cc2Cl)C1	226316432	JFUGRCHOPKQXED-DTORHVGOSA-N	273.207	4.058	0	40	CIAB	
Cc1ccn2cc(-c3ccc4c(c3)CCCC4)nc2c1	151533	DLJBGPSLOGGFDQ-UHFFFAOYSA-N	262.356	4.189	0	40	CIAB	
COc1ccc(NC(=O)c2ccc3ccccc3c2)cc1	346952	SJBGDSXZGHNHSO-UHFFFAOYSA-N	277.323	4.101	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)Sc1ccccn1	5338763	JDMRIGBVKZGPHF-UHFFFAOYSA-N	264.737	4.059	0	40	CIAB	
S=c1[nH]nc([C@@H]2C[C@H]2c2ccccc2)n1-c1ccccc1	6258007	NZNVJIVQSTURJS-LSDHHAIUSA-N	293.395	4.201	0	40	CIAB	
C[C@H]1C[C@@H]1C(=O)Nc1ccccc1Oc1ccccc1	8328803	NVGYDXXGTQQFAY-JSGCOSHPSA-N	267.328	4.073	0	40	CIAB	
Cc1cc2nc(Nc3ccc(F)cc3)c3ccccc3n2n1	8825405	CNZLULASFXURFH-UHFFFAOYSA-N	292.317	4.074	0	40	CIAB	
Cc1ccc(C)c(CC(=O)Nc2cccc(C)c2C)c1	10701076	WPNBZUXBJIXEQP-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
O=C(O)[C@H](Oc1ccc(Cl)cc1Cl)c1ccccc1	11864397	SBJRFXFUGJZZGF-CYBMUJFWSA-N	297.137	4.198	0	40	CIAB	
CC(C)c1n[nH]c(S[C@@H](C)c2ccccc2Cl)n1	12778113	CESJDONQIDMCHO-VIFPVBQESA-N	281.812	4.435	0	40	CIAB	
CC[C@@H](Nc1cccc(NC(C)=O)c1)c1ccc(F)cc1	19917263	OEPURLDITWBUHU-QGZVFWFLSA-N	286.350	4.347	0	40	CIAB	
CC[C@H](C)NCc1ccc(-c2ccccc2Cl)o1	20876034	LPXRYTJRPHNEEO-NSHDSACASA-N	263.768	4.488	0	40	CIAB	
CCCc1sc(C(=O)Nc2cccc(C)n2)cc1CC	27654984	DLBPKFZBMKTOHW-UHFFFAOYSA-N	288.416	4.219	0	40	CIAB	
Fc1cccc([C@H]2CCCN2c2nc3ccccc3o2)c1	40153884	CDWKQGFDBGHBBP-OAHLLOKOSA-N	282.318	4.308	0	40	CIAB	
Cc1ccc(-c2ccc(C(=O)N(C)Cc3ccco3)cc2)o1	72259988	HJUAWPWQBMMZJR-UHFFFAOYSA-N	295.338	4.120	0	40	CIAB	
Cc1ccc([C@H]2CCCCCN2CC[C@@H]2CCCO2)o1	97105164	IBMHIEHMHANISN-JKSUJKDBSA-N	277.408	4.074	0	40	CIAB	
O=C(c1ccccc1)[C@@H]1N=NC[C@H]1c1ccc(Cl)cc1	100358867	ASCGRTRXLPGZIQ-LSDHHAIUSA-N	284.746	4.141	0	40	CIAB	
CC1(C)[C@@H](CC(=O)Nc2ccccc2)[C@@H]2CC[C@@H]1C2	104381754	PLWDQRHXYIEMTF-NFAWXSAZSA-N	257.377	4.088	0	40	CIAB	
CCOC(=O)/C=C/c1ccc(Oc2ccccc2)cc1	164147703	PWDOUGMRFQWZBH-JLHYYAGUSA-N	268.312	4.055	0	40	CIAB	
CC(=O)c1cccc(NC(=O)c2scc3c2CCCC3)c1	54377	WIKQCCRPIVIJJM-UHFFFAOYSA-N	299.395	4.082	0	40	CIAB	
CC(C)Cc1nc2ccccc2n1CCOc1ccccc1	572653	YQFIEXPNHUZGCB-UHFFFAOYSA-N	294.398	4.314	0	40	CIAB	
CCc1sc(NC(=O)C(C)(C)C)nc1-c1ccccc1	795415	YZXRMXNKMCAXQG-UHFFFAOYSA-N	288.416	4.357	0	40	CIAB	
O=C(O)c1cc(Cl)c(OCc2ccccc2)c(Cl)c1	1750467	GNTMPTOVLRQSBQ-UHFFFAOYSA-N	297.137	4.271	0	40	CIAB	
CC[C@]1(C)C[C@](CCNCc2ccco2)(C(C)C)CCO1	2109812	BDNLJAUVIBLENP-QZTJIDSGSA-N	293.451	4.381	0	40	CIAB	biogenic
Cc1nn(C)c2nc(-c3ccc(F)cc3)cc(C(F)F)c12	2740995	QVNZWDYWPHPGTQ-UHFFFAOYSA-N	291.276	4.020	0	40	CIAB	
C[C@H]1OC(c2ccccc2)(c2ccccc2)C1(C)C	5028942	LNZPWZPBEWEEQI-CQSZACIVSA-N	252.357	4.375	0	40	CIAB	
O=C(Cc1c(F)cccc1Cl)Nc1ccccc1Cl	5558869	SBFNDPJPOPTVSI-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
Cc1ccc(-c2nc(-c3ccccn3)sc2C)cc1	6602682	XLRFAYVISBUQTE-UHFFFAOYSA-N	266.369	4.489	0	40	CIAB	
COc1ccccc1CN[C@@H](C)C12CC3CC(CC(C3)C1)C2	8497396	BGEOQQNPTOHLRK-KMYSJOAASA-N	299.458	4.390	0	40	CIAB	
CSc1ccc(OCc2nnc(-c3ccccc3)o2)cc1	8936273	WGQGKFSBPUOZRE-UHFFFAOYSA-N	298.367	4.038	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)CCC2	12758230	DWQOOJNTXMPVET-UHFFFAOYSA-N	271.747	4.081	0	40	CIAB	
O=[N+]([O-])c1cccc(/N=C/C=C/c2ccccc2)c1	15225490	VHZZUKATHCWJLY-FEPROMLASA-N	252.273	4.011	0	40	CIAB	
CCc1c(-c2nnc(-c3ccccc3)o2)csc1C	16991836	JWCLVIACUXHEMK-UHFFFAOYSA-N	270.357	4.336	0	40	CIAB	
c1ccc(C[C@H](NCc2ccco2)c2ccccc2)cc1	19370519	VMNIIKOXLGLGFQ-IBGZPJMESA-N	277.367	4.353	0	40	CIAB	
Cc1ccc(O[C@H](C)CNc2c(C)cccc2C)cc1	19738036	LEUJZAUYWMVKCW-MRXNPFEDSA-N	269.388	4.491	0	40	CIAB	
Brc1ccccc1NCc1ccccc1	19922894	KUSIVIJKFBJPBH-UHFFFAOYSA-N	262.150	4.061	0	40	CIAB	
Cc1ccc(C)c(CC(=O)Nc2cccc(OC(C)C)c2)c1	22533582	LQSSDNZOSNHWFU-UHFFFAOYSA-N	297.398	4.272	0	40	CIAB	
CCCCCNC(=O)[C@H](CC)Oc1cccc2ccccc12	44843929	PFRWGKMHZLXSFV-KRWDZBQOSA-N	299.414	4.304	0	40	CIAB	
Cc1ccc(F)c(NC(=O)Nc2ccc(F)cc2F)c1	51354109	AFILYVPWGJSOPN-UHFFFAOYSA-N	280.249	4.056	0	40	CIAB	
Brc1cccc(-c2ncc(-c3ccco3)o2)c1	72209971	GWUSMVHZJLMGIT-UHFFFAOYSA-N	290.116	4.364	0	40	CIAB	
CCCN1CCCC[C@H]1c1ccc(N[C@@H](C)CC)nc1	72213538	CZNBCILXWIZPGJ-HOCLYGCPSA-N	275.440	4.229	0	40	CIAB	
Cc1nc(SC(C)(C)C)ccc1[C@H](N)c1ccccc1	72224914	SRTSHBSZGUYULV-MRXNPFEDSA-N	286.444	4.329	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)c1cc(F)c(F)cc1F	95916586	LGGHSUJTMNPTRC-UHFFFAOYSA-N	284.664	4.297	0	40	CIAB	
Cc1ccc(SCCN2CCC[C@@H]2c2ccc[nH]2)cc1	97020413	WCKMWIQPGWKGHD-QGZVFWFLSA-N	286.444	4.252	0	40	CIAB	
O=C(c1cccc(F)c1Cl)C(Cl)(Cl)Cl	307743258	LWHDFHPNGQEWDA-UHFFFAOYSA-N	275.921	4.032	0	40	CIAB	
CCOC(=O)c1ccccc1C(=O)[C@H](CC)c1ccccc1	575362049	XFDWEOCJJIKELA-OAHLLOKOSA-N	296.366	4.240	0	40	CIAB	
CCC[C@@H](O)c1ccccc1OCCN(C(C)C)C(C)C	413	DBQHPYODCJJUAP-QGZVFWFLSA-N	293.451	4.018	0	40	CIAB	in-man
COc1cccc(Nc2cc(C)nc3c(OC)cccc23)c1	303388	GWZXJEOGEGGFCW-UHFFFAOYSA-N	294.354	4.304	0	40	CIAB	
CC1=[N+](Cc2ccccc2)c2ccccc2C1(C)C	1303819	PRKMMGWAVNCZLA-UHFFFAOYSA-N	250.365	4.283	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1ccc(F)cc1F	2071994	LWRBLKULJJMQFL-SNVBAGLBSA-N	255.308	4.120	0	40	CIAB	
CCn1c(NCc2ccc(Cl)cc2)nc2ccccc21	2478050	KHVDFFSHWDAXGV-UHFFFAOYSA-N	285.778	4.322	0	40	CIAB	
Cc1sc2ncnc(N3CCCc4ccccc43)c2c1C	3261377	JVJRYRLBGLEGJW-UHFFFAOYSA-N	295.411	4.392	0	40	CIAB	
O=C(N[C@H]1CCCc2ccccc21)c1cc2ccccc2o1	3285682	DHRBUDHONSZJJD-INIZCTEOSA-N	291.350	4.240	0	40	CIAB	
C[C@H](CC(=O)Nc1c(F)cccc1F)c1ccccc1	3335638	NHAUSZHSBADUBH-LLVKDONJSA-N	275.298	4.097	0	40	CIAB	
Cc1cc(C)c2sc(NC(=O)c3ccccc3C)nc2c1	4331289	IMDZOPBKAFGTLE-UHFFFAOYSA-N	296.395	4.474	0	40	CIAB	
CC[C@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21	4660160	AEXATHOGTQMFED-XJKSGUPXSA-N	284.384	4.028	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1cc2cc(C)ccc2[nH]1	4696058	QKXRQYAPBJAQLH-CQSZACIVSA-N	286.419	4.423	0	40	CIAB	
Cc1ccc(NC(=S)NC2CCCCCC2)cc1C	7529871	GQTCDLHRKGCKPE-UHFFFAOYSA-N	276.449	4.313	0	40	CIAB	
CCSc1ccccc1C(=O)NCCSC(C)(C)C	8478608	UYWGGJQYBWGGGI-UHFFFAOYSA-N	297.489	4.060	0	40	CIAB	
CSc1cccc(NC(=O)N[C@H](C)c2ccccc2)c1	13320052	DWGKKTIEGGDDGM-GFCCVEGCSA-N	286.400	4.291	0	40	CIAB	
C[C@H](NC(=O)C1(c2ccccc2)CC1)c1ccc(Cl)cc1	14387906	MVKAULFETMYNCM-ZDUSSCGKSA-N	299.801	4.249	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2ccccc2C)c(C)c1	20108519	XRESNCFOAUIXSY-OAHLLOKOSA-N	267.372	4.103	0	40	CIAB	
CC(C)c1ccc(CCNC(=O)c2ccc(Cl)o2)cc1	25159752	UPSQAVSSZVBODW-UHFFFAOYSA-N	291.778	4.029	0	40	CIAB	
C[C@@H](c1cc2ccccc2o1)N(C)C(=O)/C=C/c1ccco1	32754286	SVJKEKKIUYTSEN-LXKVQUBZSA-N	295.338	4.259	0	40	CIAB	
Cc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3)on2)cc1	32833052	QCBBSSNXSJRLMO-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
CCOc1ccc(C(=O)N[C@H](C)c2ccc(CC)cc2)cc1	36666518	YENFLMULDLAZAK-CQSZACIVSA-N	297.398	4.139	0	40	CIAB	
Cc1cc(Cl)ccc1-c1ccc(/C=C/C(=O)O)o1	45954223	KFHYZEHIFMYIBF-QPJJXVBHSA-N	262.692	4.006	0	40	CIAB	
Fc1ccc(CNCc2ccccc2C(F)(F)F)cc1	57263059	XSTUZMCAOOCKKL-UHFFFAOYSA-N	283.268	4.134	0	40	CIAB	
CCN1CCC[C@H]1c1ccc(Sc2ccccc2)nc1	72217593	SMGPIPIDCBEKMP-INIZCTEOSA-N	284.428	4.390	0	40	CIAB	
Cc1cc([C@@H](O)c2ccccc2)cnc1Nc1ccccc1	72222280	IECKGIOVKROHLM-SFHVURJKSA-N	290.366	4.215	0	40	CIAB	
CCC(=O)c1cnc(Sc2ccccc2)cc1C	72223178	RKAJXASTURXEMK-UHFFFAOYSA-N	257.358	4.134	0	40	CIAB	
O=C(NCc1ccc(F)cc1Cl)c1cccc(Cl)c1	72331432	XBEOBIKIELNTNM-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
c1nc(N2CCCC[C@H]3CCCC[C@@H]32)c2ccsc2n1	95457988	LLQLFYBEHSXELS-OCCSQVGLSA-N	287.432	4.240	0	40	CIAB	
O=C(O)CC1(CC(=O)c2cccc(Cl)c2)CCCCC1	95634151	HBOXVXVPMNTIQZ-UHFFFAOYSA-N	294.778	4.338	0	40	CIAB	
Cc1cc(F)ccc1C(=O)c1cccc(F)c1Cl	95916998	QTPCXBFOBRWAQX-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CC1(C)CCN(C(=O)/C=C/c2ccccc2)c2ccccc21	96100842	SXSNUOWQZUYWCF-OUKQBFOZSA-N	291.394	4.414	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)COc1ccccc1Cl	224245368	ICVRAYHRNGHSKC-CYBMUJFWSA-N	297.826	4.051	0	40	CIAB	
Cc1ccc(NC(=O)N2CCC(=C3CCC3)CC2)cc1C	1775986064	RXBCTKBVPOMTNO-UHFFFAOYSA-N	284.403	4.412	0	40	CIAB	
CN1c2cccc3cccc(c23)N(C)C1c1cccs1	353552	PPAWOMWZJDVSEW-UHFFFAOYSA-N	280.396	4.486	0	40	CIAB	
CC(=O)c1cccc(NC(=O)c2ccc(C(C)C)cc2)c1	1284180	ZJBJIMUFSZYVSK-UHFFFAOYSA-N	281.355	4.265	0	40	CIAB	
Cc1ccc(Oc2ncnc3sccc23)cc1C	1465324	BWYGKIKTTARTNK-UHFFFAOYSA-N	256.330	4.100	0	40	CIAB	
c1ccc(OCCCSCc2nc3ccccc3[nH]2)cc1	1805681	LDAMEMJPTCOINV-UHFFFAOYSA-N	298.411	4.265	0	40	CIAB	
Cc1ccc([C@H](O)P(=O)(OC(C)C)OC(C)C)cc1	2245055	NLBYWECTKOSQHZ-CQSZACIVSA-N	286.308	4.029	0	40	CIAB	
O=C(NCc1ccco1)c1ccccc1Oc1ccccc1	2774075	ONNIVDFRXOXSOH-UHFFFAOYSA-N	293.322	4.002	0	40	CIAB	
Cc1cc(-c2ccccc2)[nH]c(=O)c1-c1ccccc1	4170943	YVTXEMDHZYGSNW-UHFFFAOYSA-N	261.324	4.017	0	40	CIAB	
CCC[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN12	4853929	SIAFWRWRGICNPF-HKUYNNGSSA-N	292.382	4.356	0	40	CIAB	
CCc1cc2c(Nc3ccccc3O)nc(C)nc2s1	4934842	OQBRTHBIIDKDAU-UHFFFAOYSA-N	285.372	4.011	0	40	CIAB	
CSc1cccc(NC(=S)Nc2ccccc2)c1	5939198	AKKTZTJENSHWOX-UHFFFAOYSA-N	274.414	4.217	0	40	CIAB	
COc1ccc(CCNCc2ccc(C(C)C)cc2)cc1	7009356	FUVVHRGBKGCMSJ-UHFFFAOYSA-N	283.415	4.151	0	40	CIAB	
CC[C@@H](C)NCc1ccc(-c2ccc(Cl)cc2)o1	7524609	RJRSMJLLZSJHKV-LLVKDONJSA-N	263.768	4.488	0	40	CIAB	
Cc1cc(NC(=O)[C@H]2CC=CCC2)ccc1Br	7969033	UDLQDYKVFRMXQI-NSHDSACASA-N	294.192	4.052	0	40	CIAB	
CN(C(=O)Nc1ccccc1)[C@H]1CCCc2ccccc21	7989319	YDLFYKWVVWCKKW-KRWDZBQOSA-N	280.371	4.228	0	40	CIAB	
Cc1sc2ncnc(Cl)c2c1-c1ccc(F)cc1	8536164	PYZPYNZVLOCVLC-UHFFFAOYSA-N	278.739	4.459	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)Cc1ccsc1	8855854	PABLSFQQDMXDGB-UHFFFAOYSA-N	273.401	4.054	0	40	CIAB	
CSc1nc(NCc2ccco2)cc(-c2ccccc2)n1	9250292	QBVIVQYWMMHWPT-UHFFFAOYSA-N	297.383	4.071	0	40	CIAB	
FC(F)(F)c1cc(Cl)nc2nn(C3CCCC3)cc12	12398055	JGXTVERKHHQASI-UHFFFAOYSA-N	289.688	4.219	0	40	CIAB	
Cc1ccc2c(c1)c(C[C@H](C)N)c(C)n2Cc1ccccc1	13683313	AUURPYIKRJPSIU-HNNXBMFYSA-N	292.426	4.196	0	40	CIAB	
CCc1ccc(-c2cc(C(F)F)c3cnn(C)c3n2)cc1	20603903	IPQZWDXYTCSWSY-UHFFFAOYSA-N	287.313	4.135	0	40	CIAB	
Cc1ccc([C@H]2Nc3onc(C)c3-c3ccccc3O2)cc1	20636214	ZNCLQBXMGCWTCY-KRWDZBQOSA-N	292.338	4.462	0	40	CIAB	
CCOc1ccc([C@H](C)NC(=O)c2cccc(C)c2C)cc1	22131041	ZZYZEELQQQBNHA-HNNXBMFYSA-N	297.398	4.193	0	40	CIAB	
Fc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccccc1)N2	36247229	FTARFUAQODEMLY-FHLIZLRMSA-N	283.346	4.460	0	40	CIAB	
CC(C)c1cc(Cl)ccc1OCC[C@@H]1CCCNC1	42770909	NKBZHCFJXLKWKB-ZDUSSCGKSA-N	281.827	4.232	0	40	CIAB	
CC(C)Oc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1	47495989	RSNQJRHTVBKFTR-UHFFFAOYSA-N	294.354	4.207	0	40	CIAB	
Cc1noc(C)c1CN(Cc1ccc(Cl)cc1)C1CC1	52075819	CQVMNQLEYQZPLC-UHFFFAOYSA-N	290.794	4.109	0	40	CIAB	
Cc1cccc([C@@H]2CCCCN2Cc2ccccc2)n1	72211103	KYGVHXXECWHFDA-SFHVURJKSA-N	266.388	4.117	0	40	CIAB	
CCOC(=O)CCCCOc1cc(Cl)cc(Cl)c1	95734165	PXMLVBDRVTVUJO-UHFFFAOYSA-N	291.174	4.106	0	40	CIAB	
CC1(C)C[C@@H]2C[C@](C)(CN2c2ncnc3ccccc23)C1	100270781	QWBIZNDBLRAIKV-ACJLOTCBSA-N	281.403	4.035	0	40	CIAB	
CCSc1ccc(C(=O)Cc2cccs2)cc1	233829695	RBOUMEBLLHGHBE-UHFFFAOYSA-N	262.399	4.286	0	40	CIAB	
CC(C)C(=O)c1cc(Cl)cc(Cl)c1Cl	307217153	MIQFSAFVTRPDQG-UHFFFAOYSA-N	251.540	4.486	0	40	CIAB	
FC12CC(c3cc(Br)c4ccccc4n3)(C1)C2	575624273	VIMIGEGIYOCWCH-UHFFFAOYSA-N	292.151	4.141	0	40	CIAB	
C[C@H]1[C@H]([C@H](O)C2CCCCC2)C[C@@H]2C[C@H]1C2(C)C	953112511	CBDKAEIKOBMOCQ-CWCFIDOXSA-N	250.426	4.246	0	40	CIAB	
c1ccc(-c2cc3nccc(-c4ccccc4)n3n2)cc1	119700	AQXRPJALSNZFSS-UHFFFAOYSA-N	271.323	4.063	0	40	CIAB	
CC[C@H](C)c1ccc(NC(=O)c2ccoc2C)cc1	253811	ZDHNEXYNTVEPPY-NSHDSACASA-N	257.333	4.354	0	40	CIAB	
Cc1cccn2cc(-c3cccc(C(F)(F)F)c3)nc12	1383786	NVKHMDOHZHOHCX-UHFFFAOYSA-N	276.261	4.329	0	40	CIAB	
Clc1ccc(-c2ncc(-c3ccno3)s2)cc1	1388985	HIYHYJIIYFNBLQ-UHFFFAOYSA-N	262.721	4.119	0	40	CIAB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O	4096200	RAJWOBJTTGJROA-QJISAEMRSA-N	288.431	4.167	0	40	CIAB	endogenous,in-man
CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1Cl	5023059	IQFCAMGVIRNKJA-QGZVFWFLSA-N	298.773	4.038	0	40	CIAB	
COC1=CCC2=C(C1)[C@@]1(C)CCC[C@](C)(CO)[C@H]1CC2	5104823	HZISAJKZLQVPKZ-KZNAEPCWSA-N	276.420	4.206	0	40	CIAB	
COc1ccccc1COC(=O)c1oc2ccccc2c1C	5310864	CGIXUJRGSJMRRT-UHFFFAOYSA-N	296.322	4.107	0	40	CIAB	
Clc1ccc(-c2csc(NC3CC3)n2)cc1	7274372	YJTVYVZGEDYZBF-UHFFFAOYSA-N	250.754	4.038	0	40	CIAB	
CC[C@H]1C(=O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1	13556287	MLPXDRONNNYCQN-YQVWRLOYSA-N	279.383	4.058	0	40	CIAB	
Cc1cc2occ(CC(=O)Nc3ccccc3F)c2cc1C	14493948	HOPONYLZAXQBSY-UHFFFAOYSA-N	297.329	4.370	0	40	CIAB	
CCc1cc(C(=O)N2CCCc3ccccc32)sc1C	15940751	VUKKOKCHMYYICI-UHFFFAOYSA-N	285.412	4.212	0	40	CIAB	
Brc1ccc(CNC2CCCCCC2)cc1	16401542	POKRVDVGCZIOSU-UHFFFAOYSA-N	282.225	4.262	0	40	CIAB	
C[C@H](NCc1cccc2ccccc12)c1ccncc1	20120952	AOECBMQTMMECBC-AWEZNQCLSA-N	262.356	4.086	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1	36674957	MDPHDHOAVRWZEH-KGLIPLIRSA-N	299.414	4.257	0	40	CIAB	
C[C@@H](NC1CCCCC1)c1ccc(Br)s1	38001592	KRKONIHWPKPMDY-SECBINFHSA-N	288.254	4.494	0	40	CIAB	
Nc1nc(-c2ccccc2)cc(-c2cccc(Cl)c2)n1	39203198	RMKHEUCPGRANOI-UHFFFAOYSA-N	281.746	4.046	0	40	CIAB	
Cc1ccc(C)c([C@@H](O)c2ccccc2Br)c1	40248375	ZQVCSTIDLGPNKP-HNNXBMFYSA-N	291.188	4.148	0	40	CIAB	
COc1ccc(-c2cccc3ccncc23)c(F)c1	74451710	APSNIOQMHNIQSL-UHFFFAOYSA-N	253.276	4.050	0	40	CIAB	
Cc1nc2ccccc2nc1S[C@@H](C)c1nccs1	96010408	ZVSGVQXFNNNMQT-JTQLQIEISA-N	287.413	4.248	0	40	CIAB	
Cc1ccc(N2Cc3nc4ccccc4c(C)c3C2=O)cc1	96026319	SSHVJFZSEMGCHD-UHFFFAOYSA-N	288.350	4.012	0	40	CIAB	
CCc1cccc(C)c1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	102500151	GDEPSNASBSOVNC-BPUTZDHNSA-N	271.404	4.322	0	40	CIAB	
Fc1ccc(-c2nc3ccc(-n4cccc4)cc3o2)cc1	216742182	ILGXEWOUDUARML-UHFFFAOYSA-N	278.286	4.425	0	40	CIAB	
CC[C@@H](C(=O)OC)N1c2c(C)cccc2[C@@H](C)CC1(C)C	223200318	DLXXBDYPAFBPEM-ZFWWWQNUSA-N	289.419	4.039	0	40	CIAB	
CC[C@@H](C)n1c(C=O)ccc1Cc1ccc(C)cc1	226029463	GBNOJVQFJWJALR-CQSZACIVSA-N	255.361	4.171	0	40	CIAB	
Cc1ccc2oc(Cc3cc(F)cc(F)c3)nc2c1	228946559	CZNFXABJZDPBTJ-UHFFFAOYSA-N	259.255	4.005	0	40	CIAB	
CC[C@H](C)C(=O)c1c(C)cc(Br)cc1C	308781558	CWWMLFMNVMYUNK-QMMMGPOBSA-N	269.182	4.295	0	40	CIAB	
CCCCCc1ccc(C(=O)CCSC)cc1	575358530	CKABWPYCWZRREG-UHFFFAOYSA-N	250.407	4.355	0	40	CIAB	
CC(C)[C@H](OC(=O)c1cccnc1)c1ccc(Cl)cc1	538	XPPXHQUWVYMTDM-HNNXBMFYSA-N	289.762	4.289	0	40	CIAB	in-man
Cc1cc(C)c2c(c1)O[C@H](c1ccc(N(C)C)cc1)CC2=O	148640	NGOBTDXPKBPUBB-KRWDZBQOSA-N	295.382	4.076	0	40	CIAB	
CCOc1ccc(-c2csc3ncnc(Cl)c23)cc1	151709	LNDJJZXKRATPGB-UHFFFAOYSA-N	290.775	4.410	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@H](C)Oc2ccccc2C)c1	365086	NZZVRNWDUVCKOU-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
Ic1ccc(Nc2ccccc2)cc1	393510	KHYPRSPEYAAECC-UHFFFAOYSA-N	295.123	4.035	0	40	CIAB	
CCOC(=O)[C@@H](Cc1ccccc1)c1ccc(Cl)cc1	1631153	DZXOIPDKDSZVOP-INIZCTEOSA-N	288.774	4.229	0	40	CIAB	
CCCN(CCC)c1ncnc2sc3c(c12)CCCC3	2268810	CXNLNWKNSQGZJX-UHFFFAOYSA-N	289.448	4.197	0	40	CIAB	
O=C(Nc1cccc2ccccc12)[C@H]1C[C@H]2CC[C@@H]1C2	5094017	OBQADDOTFUGUDI-BJJXKVORSA-N	265.356	4.215	0	40	CIAB	
CCCCNCc1cccc(OCc2ccc(F)cc2)c1	7261724	KVNAXYOPPUORMB-UHFFFAOYSA-N	287.378	4.294	0	40	CIAB	
CCc1cccc(C)c1NC(=O)CCc1ccccc1F	19161627	DOLYDRTUEHAMBO-UHFFFAOYSA-N	285.362	4.268	0	40	CIAB	
Clc1cccc(-c2nc(Cl)n(-c3ccccc3)n2)c1	22125187	FZDSDYGMQJGLOV-UHFFFAOYSA-N	290.153	4.241	0	40	CIAB	
Cc1ccc(N[C@@H](C)C(=O)Nc2c(C)cccc2C)cc1	32128544	YLBIQZVXTSNRAH-HNNXBMFYSA-N	282.387	4.051	0	40	CIAB	
O=C1CC2(CCCCC2)Oc2ccc(Br)cc21	39003504	JHPXSKDBSNVNHC-UHFFFAOYSA-N	295.176	4.117	0	40	CIAB	
O=C(c1ccccc1Cl)N1CCSc2ccccc21	48374136	ZXQVOMCSJGYMGM-UHFFFAOYSA-N	289.787	4.093	0	40	CIAB	
Cc1ccccc1C[S@@](=O)Cc1ccc(F)cc1Cl	58168083	HZMJNRBFJHEVRF-IBGZPJMESA-N	296.794	4.236	0	40	CIAB	
Cc1cc(C(=O)c2ccc(F)c(Cl)c2)ccc1F	62791736	XZXRFSIYIUUTLC-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CCCCNCc1cc(Cl)ccc1OCCCC	72209105	JASUPCQGAKEBGE-UHFFFAOYSA-N	269.816	4.409	0	40	CIAB	
CN(c1ccccc1)c1ccc([C@@H]2CCCCN2C)cn1	72214213	LIYBASCCRFPHME-KRWDZBQOSA-N	281.403	4.006	0	40	CIAB	
CCN1CCCC[C@@H]1c1cccnc1N1CCCCCC1	72216718	AHVXIEUZGMEYNF-QGZVFWFLSA-N	287.451	4.009	0	40	CIAB	
C[C@H]1[C@H](c2ccccc2)CCN1C(=O)c1cccc(Cl)c1	75107191	QJFWYFZVQFKSMV-SUMWQHHRSA-N	299.801	4.358	0	40	CIAB	
CCSCCCSc1nc2cc(F)c(F)cc2[nH]1	75148485	ROLYCCJFNOQMLB-UHFFFAOYSA-N	288.388	4.076	0	40	CIAB	
CCC[C@@H]1[C@H](C)CCCN1C(=O)c1ccc(Cl)s1	84740574	IVGHVZBOBZYWNI-GHMZBOCLSA-N	285.840	4.442	0	40	CIAB	
Cc1ccc2c(c1)OC[C@@H](c1ccc(Cl)cc1)N2	96531334	BRYPCEFOHAKETK-AWEZNQCLSA-N	259.736	4.194	0	40	CIAB	
CC(C)c1cc(NCc2ccc(Cl)cc2)no1	97036881	KDVGIIPWYIXQSR-UHFFFAOYSA-N	250.729	4.064	0	40	CIAB	
FC(F)(F)c1cc(C(F)(F)F)c2cc[nH]c2c1	199559468	XTHQUNCROFOAOL-UHFFFAOYSA-N	253.145	4.206	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1F)Nc1cccc(Cl)c1	223542415	FTVQONBMSXEQDU-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
CCCOc1ccc(NC(=O)[C@@](C)(CCC)OCC)cc1	225691447	BFVZMXQLNLLMSQ-QGZVFWFLSA-N	293.407	4.009	0	40	CIAB	
[CH2-][Si-]1([CH2-])([CH2-])Sc2ccccc2[N+]1=Cc1cccs1	263594116	CARQRSDBUWHFIH-UHFFFAOYSA-N	288.493	4.133	0	40	CIAB	
O=C(CCCCBr)c1ccccc1Cl	379588969	URBKQPMRMSFSKE-UHFFFAOYSA-N	275.573	4.088	0	40	CIAB	
CC(C)(C)c1ccc(-n2ncc3c2CCCCC[C@@H]3O)cc1	1888916392	KFAUPIXQACSVJN-SFHVURJKSA-N	298.430	4.320	0	40	CIAB	
Cc1cc(C(=O)c2ccccc2)c(O)c(C(C)(C)C)c1	136123	XMURVNZIZKRYKI-UHFFFAOYSA-N	268.356	4.229	0	40	CIAB	
Cc1cc(C)c(NC(=S)N(C)Cc2ccccc2)c(C)c1	339301	BTUBPNQGEHVONF-UHFFFAOYSA-N	298.455	4.441	0	40	CIAB	
CCN(CC)c1ncnc2scc(-c3ccccc3)c12	349926	WZUNXPXPVJEDNR-UHFFFAOYSA-N	283.400	4.205	0	40	CIAB	
Cc1ccccc1NC(=O)c1oc2ccccc2c1C	802002	OXJGQUXXAVQWMB-UHFFFAOYSA-N	265.312	4.302	0	40	CIAB	
CCN(CC)Cc1cccc(C)c1OC(=O)c1ccccc1	1688825	HOTGTTARNWRLKO-UHFFFAOYSA-N	297.398	4.056	0	40	CIAB	
CCCOc1ccc(C(=O)Cc2nc3ccccc3o2)cc1	2677560	GMDFPPGXYNDFAZ-UHFFFAOYSA-N	295.338	4.042	0	40	CIAB	
Cc1csc(Cl)c1Nc1nc2ccccc2[nH]1	3819597	VCZHIOCRVCECIJ-UHFFFAOYSA-N	263.753	4.330	0	40	CIAB	in-vitro
c1ccc(-c2nc3ncccn3c2NC2CCCCC2)cc1	4148992	CIDVJLZISUMJSX-UHFFFAOYSA-N	292.386	4.141	0	40	CIAB	
CN1c2ccccc2C(O)(c2ccccc2)c2ccccc21	4522457	MILNADFLMJQLHM-UHFFFAOYSA-N	287.362	4.052	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2ccc(F)c(Cl)c2)cc1	5539769	DZUBVPVHBDFAMC-RMKNXTFCSA-N	289.737	4.439	0	40	CIAB	
O=C(O)c1ccccc1[C@@H]1Nc2ccccc2[C@H]2C=CC[C@H]21	7092968	XULBOKCAPBYSLI-RVZJWNSFSA-N	291.350	4.211	0	40	CIAB	
Cc1cc(C)cc(NC(=S)N[C@@H](C)c2ccccc2)c1	7522366	CTNBJXBEJXFEOA-AWEZNQCLSA-N	284.428	4.351	0	40	CIAB	
CCOc1c(CNC2CCCCCCC2)cccc1OC	7523442	ZFTPMGDGLDIWHF-UHFFFAOYSA-N	291.435	4.296	0	40	CIAB	
Cc1cccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)c1	7644763	DOYUYPXPTBFATG-GFCCVEGCSA-N	273.763	4.139	0	40	CIAB	
CCOc1ccc2ccccc2c1C(=O)NCCC(C)C	8382772	FTXMAFDUIIIMLZ-UHFFFAOYSA-N	285.387	4.014	0	40	CIAB	
CC(C)C(NC(=O)CCSCc1ccccc1)C(C)C	13687964	LCSSFJDLEZUSEI-UHFFFAOYSA-N	293.476	4.107	0	40	CIAB	
Cc1ccc(OC(=O)c2cc(-c3cccs3)on2)cc1C	15669797	FOTBVOWPAYGKNF-UHFFFAOYSA-N	299.351	4.239	0	40	CIAB	
COc1ccc(-c2cc(Nc3ccccc3)nc(C)n2)cc1	15859153	FGMLICANHFXFKZ-UHFFFAOYSA-N	291.354	4.204	0	40	CIAB	
CC(C)Oc1ccc(NCc2ccccc2F)cc1	19738264	BSLDFYAKXSDNCD-UHFFFAOYSA-N	259.324	4.225	0	40	CIAB	
Cc1ccccc1Nc1nc2sc(C(=O)O)cc2s1	20284306	GITXYRHFPBVZCK-UHFFFAOYSA-N	290.369	4.108	0	40	CIAB	
CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccccc1C	22517324	FMMCZVMQXCTSJN-KRWDZBQOSA-N	297.398	4.408	0	40	CIAB	
Cc1ccc(-c2cn3nc(CC(C)C)sc3n2)c(C)c1	40964801	HLWPYLZAKHFQNJ-UHFFFAOYSA-N	285.416	4.273	0	40	CIAB	
c1ccc2oc(-c3csc(-c4cnccn4)n3)cc2c1	48640748	ZEKATNBELUXOBB-UHFFFAOYSA-N	279.324	4.013	0	40	CIAB	
COc1ccc(C(=O)c2cccc3ccccc23)c(OC)c1	95917282	ZNOBAEMUVHWLKQ-UHFFFAOYSA-N	292.334	4.088	0	40	CIAB	
CC(C)=C[C@H]1Oc2ccccc2[C@H]2O[C@@H](C)[C@H](C)[C@@H]21	102805740	AMUXLNCGHIVWHK-SPCAWNFKSA-N	258.361	4.126	0	40	CIAB	
Cc1ccc(C(=O)Nc2c(F)cccc2F)c(Cl)c1	191452818	IYWQSXUAIFNMEV-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
CC[C@@H](Oc1ccc2ccccc2c1)C(=O)N[C@H](C)C(C)C	225217603	FOXKPPHWLVARJE-RDTXWAMCSA-N	299.414	4.158	0	40	CIAB	
ClC1(Cl)[C@H]2[C@H]1[C@H]1[C@@H]([C@@H]3[C@H]4C[C@H]4[C@H]1C31CC1)C21CC1	254730552	URSGRYIEODZBQM-MGGRSZGXSA-N	281.226	4.108	0	40	CIAB	biogenic,in-vitro
C[C@H](Cl)C(=O)c1ccc(SC(F)(F)F)cc1	382713395	IMMNIZJXZWHNFI-LURJTMIESA-N	268.687	4.109	0	40	CIAB	
Cc1ccncc1NC(=O)Nc1ccccc1C(F)(F)F	1202154023	VKUDGUJQBGFCFD-UHFFFAOYSA-N	295.264	4.053	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccccc2)c(C)c1	46508	ISPHYXKLAGBGOB-UHFFFAOYSA-N	256.374	4.112	0	40	CIAB	
Clc1ccc(-c2nc(-c3ccccn3)no2)cc1Cl	70451	QVQSPLCDHMNQAV-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
Cc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1	216748	JQGWOXZMLWFIPU-UHFFFAOYSA-N	290.288	4.412	0	40	CIAB	
CC[C@@H](C)NC(=O)[C@@H](Sc1ccccc1)c1ccccc1	484448	QKVHXYWVAUAHEO-PBHICJAKSA-N	299.439	4.435	0	40	CIAB	
O=C(Oc1ccc(Cl)cc1Cl)c1cccs1	505168	RHYNBHIQNTWNQH-UHFFFAOYSA-N	273.140	4.274	0	40	CIAB	
C[C@H](NC(=S)Nc1ccc(Cl)cc1)c1ccccc1	1404541	SJPVDSFOTQZLMK-NSHDSACASA-N	290.819	4.388	0	40	CIAB	biogenic
CC[C@@H](C)c1ccccc1OC[C@@H](C)OC(=O)C(C)C	1583866	MNHBCDGOEITLKO-ZIAGYGMSSA-N	278.392	4.167	0	40	CIAB	
Cc1ccc(Cc2c(C(=O)O)ccc3ccccc23)cc1	1601927	AQWAZEUGBNGFLD-UHFFFAOYSA-N	276.335	4.437	0	40	CIAB	
C=Cc1ccc(CP(=O)(OCC)OCC)cc1	2572039	UURKSQXMUNUXSI-UHFFFAOYSA-N	254.266	4.096	0	40	CIAB	
CCOP(=O)(Cc1c(F)cccc1Cl)OCC	2581915	OBPWUKXKPZQBNK-UHFFFAOYSA-N	280.663	4.245	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)cc1	3625379	REYFMIHLRXAEJH-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
CC[C@@]1(C)C[C@@H]([C@@H](CC(=O)O)c2ccc(C)cc2)CCO1	4027648	CCIIGJMLEDCZPA-BQFCYCMXSA-N	290.403	4.149	0	40	CIAB	
Cc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1	4271857	LOOYMPMAXRLULB-UHFFFAOYSA-N	293.395	4.139	0	40	CIAB	
Cc1ccc(NC(=O)c2cc3sccc3n2C)cc1C	4971079	UDQZBMINMXPPTE-UHFFFAOYSA-N	284.384	4.109	0	40	CIAB	
Cc1ccc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2)C3(C)C)c(C)c1	5204506	ZEKSWRWUBYRUEV-RBUKOAKNSA-N	299.414	4.027	0	40	CIAB	
CC(C)c1cc(Cl)n2ncc(-c3ccccc3)c2n1	5244425	SKXBEHFKEULETP-UHFFFAOYSA-N	271.751	4.173	0	40	CIAB	
COc1ccsc1N(C)c1cccc(Cl)c1	5393778	ZUBVTUVBOMLHGF-UHFFFAOYSA-N	253.754	4.178	0	40	CIAB	
CCCC/C(=C/c1cc(Cl)c(O)c(Cl)c1)C(=O)O	5523474	QAPASXSIRIJMAD-UITAMQMPSA-N	289.158	4.357	0	40	CIAB	
COC(=O)c1cccc(Nc2cc(C)c3ccccc3n2)c1	5587768	ITIPEPPLRIDZQC-UHFFFAOYSA-N	292.338	4.073	0	40	CIAB	
CCCCCN[C@H](Cc1ccccc1)c1ccc(O)cc1	5973236	GEYBPNLMSSYMJW-LJQANCHMSA-N	283.415	4.456	0	40	CIAB	
C[C@@H](CCc1ccccc1)NC(=O)C[C@@H](C)c1ccccc1	6175391	DBZJGQXPYGNZGH-SJORKVTESA-N	295.426	4.318	0	40	CIAB	
CCc1cccc2c(CNCc3ccc(C)cc3)c[nH]c12	6787322	CFINETKBXRLPPN-UHFFFAOYSA-N	278.399	4.329	0	40	CIAB	
Cc1ccc(-c2nc(C(=O)Oc3ccccc3)cs2)cc1	7061600	PDMVJGINFAMGFB-UHFFFAOYSA-N	295.363	4.338	0	40	CIAB	
Cc1ccc(C)c(SCc2cccc(C(=O)O)c2)c1	11829278	FJVBFOSGILQUML-UHFFFAOYSA-N	272.369	4.294	0	40	CIAB	
CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H](C)n1cccn1	12913620	QBJMCQJVMUKTFS-CQSZACIVSA-N	299.418	4.330	0	40	CIAB	
Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2o1	12982047	MSIZWLGEMVMIJV-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
O=C1CCC[C@@H]2c3cc(C4CCCCC4)ccc3N[C@H]12	17858334	UGXRDAJXBKMLPI-KDOFPFPSSA-N	269.388	4.365	0	40	CIAB	biogenic
Fc1ccc(CN2CCCc3ccccc32)c2ncccc12	24678494	UGENQIMWHHJIFG-UHFFFAOYSA-N	292.357	4.327	0	40	CIAB	
CC(C)=C[C@H]1[C@@H](C(=O)Nc2cccc3cccnc23)C1(C)C	37124515	LKUAKUFEXCQQJN-HOCLYGCPSA-N	294.398	4.412	0	40	CIAB	
Clc1ccc(OCC[C@@H]2CCCNC2)c2ccccc12	42773343	UCEVMKSXYQMLLL-ZDUSSCGKSA-N	289.806	4.262	0	40	CIAB	
O=C(O)[C@@H]1C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)o1	70453064	KZPJTWXWGFANBO-WDEREUQCSA-N	296.244	4.154	0	40	CIAB	
O=C(Nc1c[nH]c2ccccc12)c1ccc(Cl)cc1	71284088	BMPRRDNDSVTZSG-UHFFFAOYSA-N	270.719	4.074	0	40	CIAB	
CCN1CCCC[C@H]1c1ccc(N2CCCCCC2)nc1	72216659	FVBIINVIYBUHJR-KRWDZBQOSA-N	287.451	4.009	0	40	CIAB	
C[C@H](Nc1cnn(-c2ccccc2)c1)c1ccccc1	82711662	PRWVPOKDDMCUMW-AWEZNQCLSA-N	263.344	4.045	0	40	CIAB	
Cc1cccc([C@@H]2CCCCN2C2CCOCC2)c1C	95457125	VOFNPIGJHFXMGT-SFHVURJKSA-N	273.420	4.009	0	40	CIAB	
COc1ccc2cc(C(=O)c3ccc(F)c(F)c3)ccc2c1	95917083	DKGNQCWFGUGXLF-UHFFFAOYSA-N	298.288	4.358	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2ccc(C)c(C)c2)c(C)c1	222864832	UKMLRFGSEXIBTL-INIZCTEOSA-N	281.399	4.411	0	40	CIAB	
CCCCN1c2c(OC)cc(C=O)cc2[C@@H](C)CC1(C)C	223182811	TYQXNTFZXRMBFJ-ZDUSSCGKSA-N	289.419	4.400	0	40	CIAB	
CC[C@@H](C)C(=O)c1ccc(OCc2ccccc2)cc1	224373460	ADZOUOMHMINIAW-CQSZACIVSA-N	268.356	4.494	0	40	CIAB	
CC[C@H](C(=O)c1ccc(F)c(OC)c1)c1ccccc1	575357807	ZOYLRXTZKQAGTE-AWEZNQCLSA-N	272.319	4.211	0	40	CIAB	
CC(C)c1c(C2CC2)[nH]c2cccc(Cl)c2c1=O	685938741	VJLHHNFNHPGHHZ-UHFFFAOYSA-N	261.752	4.182	0	40	CIAB	
Cc1cccc(NC(=O)COc2ccc(C(C)C)cc2)c1	128678	BDWICWFTTJTBSC-UHFFFAOYSA-N	283.371	4.136	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2C)cc1C	365110	YRZUYNARHRTPHQ-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
CCOC(=O)c1ccc(-c2ccc3ccccc3c2)nc1C	480003	OAOFFAWHMYATOA-UHFFFAOYSA-N	291.350	4.387	0	40	CIAB	
Cc1ccccc1OC(=O)Nc1cccc(Cl)c1	1439225	MEPJSPQXBJLITM-UHFFFAOYSA-N	261.708	4.259	0	40	CIAB	
Nc1c(Cl)cc(OC(F)(F)F)c(Cl)c1Cl	2540419	CJXFMXFYZWHRMP-UHFFFAOYSA-N	280.460	4.128	0	40	CIAB	
Cc1ccccc1CCNc1nc2ccccc2s1	4968551	INKGZKGYLTXFES-UHFFFAOYSA-N	268.385	4.259	0	40	CIAB	
Cc1cc(C(=O)Nc2cccc(C)c2C)c(C)s1	5278120	YYYDGEOGLZJHHB-UHFFFAOYSA-N	259.374	4.234	0	40	CIAB	
CCCCC[C@H](C)NC(=O)[C@@H](C)Oc1cccc(Cl)c1	5465041	GIBCRBMOULWAPI-QWHCGFSZSA-N	297.826	4.192	0	40	CIAB	
O=C(Oc1ccc(Cl)c2cccnc12)c1ccccc1	6222792	SUWXJVUKTJLPDJ-UHFFFAOYSA-N	283.714	4.107	0	40	CIAB	
Cc1cc2nc(C)n(CCOc3ccccc3)c2cc1C	7572535	DXZIRTWJVQDYMN-UHFFFAOYSA-N	280.371	4.041	0	40	CIAB	
Oc1ccc(-c2nc(-c3ccc(F)cc3)cs2)cc1	8297549	JOLIFYRXVJFSNE-UHFFFAOYSA-N	271.316	4.322	0	40	CIAB	
CC(=O)c1ccc(OCc2coc(-c3cccs3)n2)cc1	8884132	IWCZPBGJCUHMPU-UHFFFAOYSA-N	299.351	4.185	0	40	CIAB	
Cc1ccc(Cc2nnc(SCc3ccccc3)o2)cc1	9198821	WNTCBCJVNFIFGC-UHFFFAOYSA-N	296.395	4.261	0	40	CIAB	
CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1cccc(C)c1C	14022684	MDWBZZRCNYCPAI-GOSISDBHSA-N	297.398	4.408	0	40	CIAB	
Cc1cccc(C)c1NCc1nc2ccccc2nc1C	16362321	AZFDHHWTJTWCMU-UHFFFAOYSA-N	277.371	4.167	0	40	CIAB	
O=C(Nc1ccc(-c2nccs2)cc1)c1ccccc1	17589505	SQSLKWRPZQAAGJ-UHFFFAOYSA-N	280.352	4.062	0	40	CIAB	
C[C@@H](NC(=O)NC1CCCC1)c1ccc2ccccc2c1	20539354	OBQMCPADZFOMOJ-CYBMUJFWSA-N	282.387	4.143	0	40	CIAB	
Cc1ccccc1OC(=O)c1ccccc1C(F)(F)F	32177089	LBWANXZXSXOKPI-UHFFFAOYSA-N	280.245	4.233	0	40	CIAB	
COc1cccc2cc(CN[C@H](C)c3ccc(F)cc3)oc12	32740377	NCOMAPZVMMRGCZ-GFCCVEGCSA-N	299.345	4.431	0	40	CIAB	
Cc1cccc([C@@H]2CCCN2C(=O)c2ccc(F)cc2)c1	36620425	UNUDBCUEJSWMKH-KRWDZBQOSA-N	283.346	4.111	0	40	CIAB	
O=C(Cc1cccc(Cl)c1)c1ccc(Cl)cc1	37531862	VRURULNDNOWMGE-UHFFFAOYSA-N	265.139	4.419	0	40	CIAB	
O[C@@H](c1ccc(-c2ccccc2)cc1)c1ccco1	40245142	DPSIXNIERASFED-KRWDZBQOSA-N	250.297	4.028	0	40	CIAB	
CC(C)(C)c1ccc(O[C@@H]2CCNC2)c(C(C)(C)C)c1	42774693	RVLIWAXITSBSHD-CQSZACIVSA-N	275.436	4.022	0	40	CIAB	
C[C@@H]1CCCC[C@H]1OCCSc1ncc2ccccn12	59124116	HYSNQGFAPUPNFC-UKRRQHHQSA-N	290.432	4.022	0	40	CIAB	
CC(C)CNc1ncccc1[C@@H]1CCCCN1CC(C)C	72213276	DQESTAKVCUSYON-KRWDZBQOSA-N	289.467	4.333	0	40	CIAB	
Cc1nccn1C[C@H](C)CSc1ccc2ccccc2n1	89735548	WMJVKCGMXGTZTP-ZDUSSCGKSA-N	297.427	4.168	0	40	CIAB	
Fc1ccc(CNc2nc(-c3ccsc3)ns2)cc1	95990350	AZYWPNGFGBIQEE-UHFFFAOYSA-N	291.376	4.018	0	40	CIAB	
CCCOC(=O)c1cc(N)ccc1N[C@@H](C)c1ccccc1	225458369	XDGRVRWPFICCKU-ZDUSSCGKSA-N	298.386	4.009	0	40	CIAB	
Fc1cccc2c(-c3cccc(Br)c3)[nH]nc12	605704819	WXOMCRNSXYXWLG-UHFFFAOYSA-N	291.123	4.132	0	40	CIAB	
Nc1cccc(Oc2c(F)cc(C(F)(F)F)cc2F)c1	1504250178	CAELPWOGETWJHC-UHFFFAOYSA-N	289.203	4.358	0	40	CIAB	
COc1ccc2c(c1)CC[C@H]1Sc3ccccc3N=C21	118600	ACBRADJZVQDRNG-MRXNPFEDSA-N	281.380	4.237	0	40	CIAB	
O=C(/C=C/c1c(Cl)cccc1Cl)Nc1nccs1	147107	JJJCXGMBNBHEFO-SNAWJCMRSA-N	299.182	4.102	0	40	CIAB	
CCCN1C(=S)c2ccccc2[C@H]1c1ccccc1	383251	LWKZVAJQVNSTMR-MRXNPFEDSA-N	267.397	4.177	0	40	CIAB	
CCC(=O)Nc1ccccc1-c1nc2ccccc2s1	570392	SFCKGKOZXDVGDM-UHFFFAOYSA-N	282.368	4.312	0	40	CIAB	
CC(C)N(CCOC(=O)Nc1ccccc1Cl)C(C)C	1671721	YRNSMOMLRPEGKG-UHFFFAOYSA-N	298.814	4.007	0	40	CIAB	
O=C(c1cccc(CN2CCCC2)c1)c1ccccc1Cl	2515075	KDVYLSSFSBKYIA-UHFFFAOYSA-N	299.801	4.167	0	40	CIAB	
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2[C@H]3CC=CC[C@@H]3CN21	4026704	PVBRJYQZDMXBMF-PXWIGAEESA-N	278.399	4.052	0	40	CIAB	biogenic
CCOc1ccc(NC(=O)C2[C@H]3CCC=CCC[C@@H]23)cc1	4996034	YVWQXXBVWBEEKI-SJPCQFCGSA-N	285.387	4.016	0	40	CIAB	
COc1ccc(C)cc1NC(=O)Nc1c[nH]c2ccccc12	5299985	KAJCHTYYEJHHEV-UHFFFAOYSA-N	295.342	4.129	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(O)c3ccccc23)cc1	5928657	RFIAEOXMCFDHGD-UHFFFAOYSA-N	277.323	4.106	0	40	CIAB	
Cc1ccc(Oc2ccc(NC(=S)NC3CC3)cc2)cc1	6335329	VLBJUSSRBDVMCK-UHFFFAOYSA-N	298.411	4.236	0	40	CIAB	
O=C(NCc1cccc(Cl)c1)Nc1ccccc1Cl	6884611	ZJMUVSMKBLRZFX-UHFFFAOYSA-N	295.169	4.315	0	40	CIAB	
CCOc1ccc(C(=O)O)cc1/C=N/c1ccc(CC)cc1	8084503	WZCUXSCFRGGGFL-XDHOZWIPSA-N	297.354	4.097	0	40	CIAB	
O=C(CCc1c[nH]c2ccccc12)NCCC1=CCCCC1	8340917	FEUFOZIOTKHPIB-UHFFFAOYSA-N	296.414	4.107	0	40	CIAB	
CC(=O)c1ccc(C2CC2)c(NC(=O)c2ccc(C)cc2)c1	9028540	ZGBSBGHFBKKYNX-UHFFFAOYSA-N	293.366	4.327	0	40	CIAB	
Cc1[nH]c2ccc(C(=O)N3CCCCCCC3)cc2c1C	9957339	LDTBZHYQDQFCFP-UHFFFAOYSA-N	284.403	4.191	0	40	CIAB	
C[C@H]1Cc2cc(CNc3cccc(Cl)c3)ccc2O1	10299632	NHFXMXYLMLADSR-NSHDSACASA-N	273.763	4.276	0	40	CIAB	
CC(=O)c1ccc(NC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)cc1	16467385	CMVAXVDVVREIPX-HZPDHXFCSA-N	285.387	4.066	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(C)c(C)c1)c1ccc(OC)cc1	18131768	WIBAEGQCNNNZPK-GOSISDBHSA-N	297.398	4.193	0	40	CIAB	
COc1ccc(OC)c(-c2ccc3nc(C)ccc3c2)c1	19226100	LEXQVBCLJOIEDQ-UHFFFAOYSA-N	279.339	4.227	0	40	CIAB	
O=C(CCCc1ccccc1)Nc1cccc2ncccc12	20726353	HBTKNKDKUUCYLU-UHFFFAOYSA-N	290.366	4.196	0	40	CIAB	
CCn1c(NC(=O)Nc2ccccc2C)nc2ccccc21	27923460	JVRUCJXCEZIZRW-UHFFFAOYSA-N	294.358	4.009	0	40	CIAB	
O=C(CCc1ccccc1)c1cc(Br)cs1	70598580	UWIFOBCFCBNTSC-UHFFFAOYSA-N	295.201	4.326	0	40	CIAB	
CCCCN1CCC[C@H]1c1ccc(N[C@@H](C)CC)nc1	72213514	PCGQIUDEOIVOLH-HOCLYGCPSA-N	275.440	4.229	0	40	CIAB	
O=C(NCc1ccc(Cl)cc1)c1cc(F)ccc1Cl	72331789	OSHZYMCSSJZZNS-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
ClC1(Cl)[C@H]2CCCC[C@@H]3[C@H]([C@H]21)C3(Cl)Cl	72334210	BBPBENGIKVHXME-KVFPUHGPSA-N	274.018	4.400	0	40	CIAB	
CC(C)[C@H]1CCCC[C@@H]1NCc1cnc(Cl)s1	95941305	WIOMUAHOHAVADM-NEPJUHHUSA-N	272.845	4.101	0	40	CIAB	
c1ccc(Cn2c(-c3cccnc3)cc3c2CCCC3)cc1	95951740	XHIQGTRAFFCDJF-UHFFFAOYSA-N	288.394	4.477	0	40	CIAB	
Cc1noc2c1[C@@H](c1cccs1)C1=C(O)CCCC1=N2	102745758	ZYJOORWXAOQYSM-CQSZACIVSA-N	286.356	4.259	0	40	CIAB	
Cc1cccc([C@H](NC(=O)C2CCCC2)c2ccccc2)c1	223065622	RHKGUGYLAJOGPA-LJQANCHMSA-N	293.410	4.391	0	40	CIAB	
Cc1ccc(C[C@@H](Oc2ccccc2C(C)C)C(=O)O)cc1	225020448	KDIVVHLSAOQYLK-GOSISDBHSA-N	298.382	4.193	0	40	CIAB	
ClC1(Cl)[C@H]2[C@H]1[C@H]1[C@H]([C@@H]3[C@H]4C[C@H]4[C@H]1C31CC1)C21CC1	254730550	URSGRYIEODZBQM-IYLKWMOSSA-N	281.226	4.108	0	40	CIAB	biogenic,in-vitro
O=C(O)c1ccccc1Sc1ccc(Cl)cc1	347438	NKMIZDAAUIGVMP-UHFFFAOYSA-N	264.733	4.189	0	40	CIAB	
CCOc1ccc(C(=O)Nc2cccc(SC)c2)cc1	365210	DTYJTYBLOKTMHT-UHFFFAOYSA-N	287.384	4.060	0	40	CIAB	
CCCN1C(=S)c2ccccc2[C@@H]1c1ccccc1	383250	LWKZVAJQVNSTMR-INIZCTEOSA-N	267.397	4.177	0	40	CIAB	
CCCCOc1ccc(CCC(=O)O)cc1OCCCC	1641286	KZXGJNIBUVXUMV-UHFFFAOYSA-N	294.391	4.062	0	40	CIAB	
O=C(O)c1cscc1-c1cccc2ccccc12	1734664	NRTRIZVONWOLLT-UHFFFAOYSA-N	254.310	4.267	0	40	CIAB	
Cc1ccc(C(=O)c2ccccc2CN2CCCCC2)cc1	2515490	UXRHTBIEVGTUQY-UHFFFAOYSA-N	293.410	4.212	0	40	CIAB	
O=C(OCc1cccc(Cl)c1)c1ccc2ccccc2n1	3282218	PYFUGGNELXJXSB-UHFFFAOYSA-N	297.741	4.245	0	40	CIAB	
Cc1ccc(CNC(=O)c2cc(Cl)ccc2Cl)cc1	3554486	GUYDHSUTXQPHCH-UHFFFAOYSA-N	294.181	4.232	0	40	CIAB	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=S)Nc1ccccc1	4957386	XCAWOSGWRVANRL-FVQBIDKESA-N	290.476	4.434	0	40	CIAB	
Cc1ccc(CC(=O)N[C@H]2CCCc3ccccc32)cc1C	5442805	CAECJRFWHXSEIN-IBGZPJMESA-N	293.410	4.040	0	40	CIAB	
C=CO/C(=C/CSC(=S)N(CC)CC)C(C)(C)C	5452928	WOIOXAPPHQFASJ-ZRDIBKRKSA-N	287.494	4.436	0	40	CIAB	
CSc1nc(Oc2ccccc2)c2ccsc2n1	5746914	YXGKWHPKNXOILZ-UHFFFAOYSA-N	274.370	4.206	0	40	CIAB	
CC(C)CCC[C@@H](C)n1c(=S)[nH]c2ccccc2c1=O	6417080	LFXUBNZJISDFPA-GFCCVEGCSA-N	290.432	4.446	0	40	CIAB	
Cc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3o2)s1	7000991	ZKFBKFGSMFFIHQ-DHZHZOJOSA-N	299.351	4.213	0	40	CIAB	
CCCCNC(=S)Nc1ccc(-c2ccccc2)cc1	7526160	TWWPZERBPVHYPU-UHFFFAOYSA-N	284.428	4.440	0	40	CIAB	
CCOC(=O)C[C@H](CCC(C)C)[C@H]1CCOC(C)(C)C1	12297129	CNGOEQUGNGJBHE-GJZGRUSLSA-N	284.440	4.197	0	40	CIAB	biogenic
CN(Cc1cccc(Br)c1)C1CCCCC1	14218093	WWTFCTQMQZDZCM-UHFFFAOYSA-N	282.225	4.214	0	40	CIAB	
COc1ccc(COC(=O)c2oc3ccccc3c2C)cc1	14704759	RPPCOMHXWLGZGL-UHFFFAOYSA-N	296.322	4.107	0	40	CIAB	
C[C@@H]1[C@H](c2ccccc2)O[C@@H](c2ccc(Cl)cc2)N1C	17111104	ZUOVESJYKJYWRI-JLZZUVOBSA-N	287.790	4.430	0	40	CIAB	
Nc1ccc(Nc2cc(Cl)cc(Cl)c2)c(C(=O)O)c1	37930377	BUFZNFSHFIBBCY-UHFFFAOYSA-N	297.141	4.017	0	40	CIAB	
COc1ccc(C(=O)c2ccc3cc(OC)ccc3c2)cc1	38817466	PNDAUTWVODGLNH-UHFFFAOYSA-N	292.334	4.088	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1cnc(S)c(C)c1	72218284	DHTOVTUIBJMWLV-CQSZACIVSA-N	264.438	4.006	0	40	CIAB	
Cc1cccc(NC(=O)[C@H](C)c2ccccc2)c1C	85423383	OJUWCLKDCBIPRL-CQSZACIVSA-N	253.345	4.046	0	40	CIAB	
CCN(CC)[C@H](CNc1cc(C)nc2ccccc12)C(C)C	89967827	YNOOVBLZOXQPJR-LJQANCHMSA-N	299.462	4.322	0	40	CIAB	
CSc1ccc(C(=O)c2ccc(F)c(F)c2F)cc1	95917269	UKUREWFQGYNPDW-UHFFFAOYSA-N	282.286	4.057	0	40	CIAB	
C/C(=C\C(=O)N[C@@H]1CC(C)(C)Cc2oc(C)cc21)C1CC1	96179383	NAOKUOVTXSRVLZ-XKOZXHHJSA-N	287.403	4.074	0	40	CIAB	
CC[C@@H]1CCCN([C@H](C)c2c(F)cccc2F)C1	106862117	WTUFKUGXDYGWLD-VXGBXAGGSA-N	253.336	4.148	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2ccccc2OC(C)C)cc1	219742095	HSCZROPZRWCYDK-OAHLLOKOSA-N	297.398	4.273	0	40	CIAB	
CC[C@H](NC(=O)Cc1ccc(C)cc1C)c1ccc(C)cc1	223634756	XIFQIJRJLDTPHO-IBGZPJMESA-N	295.426	4.422	0	40	CIAB	
CCc1ccc(CC)c(CNC(=O)c2ccc(C)cc2C)c1	224873938	YQOMVOGRPBKZKP-UHFFFAOYSA-N	295.426	4.358	0	40	CIAB	
CCCCNCc1ccc(OCC(C)C)c(OCC)c1	225157155	DUMKAHLBJIVDLM-UHFFFAOYSA-N	279.424	4.010	0	40	CIAB	
CSc1ccc(C)c(NC(=O)Nc2ccc(O)cc2)c1	390835145	DPJPGDNYCYHIJC-UHFFFAOYSA-N	288.372	4.067	0	40	CIAB	
Cc1cc(-c2cc[nH]n2)c2c(c1)[C@@H](C)CC(C)(C)N2	575422978	OQENSFPLDVPQCN-NSHDSACASA-N	255.365	4.083	0	40	CIAB	
O=C1c2cc3ccccc3nc2CN1c1ccc(Cl)cc1	1404623	FEWUIALWUOUVDE-UHFFFAOYSA-N	294.741	4.049	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)N1CCCC[C@@H]1C	1741532	UZUBJXDVDYIKMC-NSHDSACASA-N	266.772	4.055	0	40	CIAB	
COc1ccc(SCc2cc(OC)ccc2OC)cc1	1856883	GJHACXPIFHYIEZ-UHFFFAOYSA-N	290.384	4.005	0	40	CIAB	
Cc1cccc(C(=O)c2ccccc2CN2CCCC2)c1C	2515562	OPWSGUYZWCYVBC-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
CC(C)(C)c1ccc(NC(=O)c2ccccc2)cc1	2648660	MVNFPRSVMLCQSP-UHFFFAOYSA-N	253.345	4.236	0	40	CIAB	
C[C@@H](CC(=O)Nc1cc(F)ccc1F)c1ccccc1	5676592	BOXKUHCUSBHXBE-NSHDSACASA-N	275.298	4.097	0	40	CIAB	
C[C@H]1Cc2cc(CNc3ccc(Cl)cc3)ccc2O1	10299572	PWGKPJYQFLJOIX-NSHDSACASA-N	273.763	4.276	0	40	CIAB	
Cc1oc(C)c(C(=O)Nc2nc3ccccc3s2)c1C	25403005	ONRITWGETNVAEG-UHFFFAOYSA-N	286.356	4.067	0	40	CIAB	
CCc1ccccc1NC(=O)NC1CCCCCC1	33859554	CDSOVURKJHHGKS-UHFFFAOYSA-N	260.381	4.093	0	40	CIAB	
FC(F)(F)c1cccc(-c2ccc(Cl)nc2)c1	34496618	HIMBJOJYNSJXPI-UHFFFAOYSA-N	257.642	4.421	0	40	CIAB	
Cc1cc(Nc2ccccc2F)c2ccccc2n1	40400786	TZXCGWDSCSSHNL-UHFFFAOYSA-N	252.292	4.426	0	40	CIAB	
Cc1cc([C@H](C)Nc2ccc(Cl)cn2)c(C)o1	44730882	JGCQICAJVKVTNV-VIFPVBQESA-N	250.729	4.118	0	40	CIAB	
Cc1cc(SC(C)(C)C)cnc1N1CCCCC1	72222471	UNXPNSLJYFKXGS-UHFFFAOYSA-N	264.438	4.271	0	40	CIAB	
Cc1cccc(C(=O)c2cc(Cl)ccc2F)c1C	95916804	GVTDWUIYZGKUCB-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
CNCC[C@H](c1cccs1)c1ccc2ccccc2c1O	141685201	OVFQQDSHNMUCLP-HNNXBMFYSA-N	297.423	4.348	0	40	CIAB	in-vitro
Cc1c(Br)ccc2c(Cl)nc(Cl)nc12	162971154	ZBLBCBZOFJLIJX-UHFFFAOYSA-N	291.963	4.008	0	40	CIAB	
O=C(Nc1ccccc1)O[C@H]1C[C@@H]2C[C@@H]1[C@@H]1CCC[C@@H]21	169305154	BSSGYMIQTPTXKN-GZFHQYITSA-N	271.360	4.060	0	40	CIAB	
CC1=CC(C)(C)N(C(C)(C)C(=O)O)c2ccc(Cl)cc21	223204003	QVCQXUQAAOBFPR-UHFFFAOYSA-N	293.794	4.205	0	40	CIAB	
CCc1cc(N)ccc1NC(=O)c1cccc2ccccc12	226317282	NSEJQFOIKMIJDO-UHFFFAOYSA-N	290.366	4.237	0	40	CIAB	
COc1ccccc1Oc1ccc(C(=O)c2ccco2)cc1	408619579	JLMOMPCHVRFRCU-UHFFFAOYSA-N	294.306	4.312	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1cccc(F)c1OC	575359020	MULYVNOJMSKISK-NSHDSACASA-N	252.329	4.233	0	40	CIAB	
Cc1cc(C)cc(N2C(=O)[C@@H](C)SC23CCCCC3)c1	94142	AIROZRSPZFDSES-CQSZACIVSA-N	289.444	4.432	0	40	CIAB	
CCSc1cc(N2CCCC2)nc(-c2ccc(C)cc2)n1	387270	MDASEMGDCKXBSM-UHFFFAOYSA-N	299.443	4.164	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(Cl)cc2)c2ccccc2n1	411503	PZNGUYAFDYXYDM-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
Cc1ccc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)cc1	430976	VDOAIKOAWUOBGC-AETJLUGGSA-N	289.334	4.005	0	40	CIAB	
CCc1ccccc1NC(=O)c1ccc(C)cc1C	557891	JXYMTQXEEVWEEO-UHFFFAOYSA-N	253.345	4.118	0	40	CIAB	
CC(=O)OC(C)(C)[C@H]1CC[C@H](C)C2=C(C1)[C@@H](C)CC2	1319187	DRFSOBZVMGLICQ-OBJOEFQTSA-N	264.409	4.491	0	40	CIAB	endogenous,in-man
Nc1ccc(Sc2ccc(N)cc2Cl)c(Cl)c1	2508215	VZWRHGLROSNGDF-UHFFFAOYSA-N	285.199	4.309	0	40	CIAB	
CCCCN(C(=O)C(C)C)c1nc2ccccc2s1	3312994	JJPBTBDECMIFJJ-UHFFFAOYSA-N	276.405	4.085	0	40	CIAB	
Clc1ccc(CSCc2cn3ccsc3n2)cc1	3515754	HVNCOZFBCLURJN-UHFFFAOYSA-N	294.832	4.483	0	40	CIAB	
CCc1cccc(C)c1NC(=O)Cc1ccc(C)cc1	6419342	RBEZWMMPAACOKW-UHFFFAOYSA-N	267.372	4.047	0	40	CIAB	
O=C(Nc1ccc2sccc2c1)c1ccc(F)cc1	6494967	WMXLBYOPBAMMRL-UHFFFAOYSA-N	271.316	4.293	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1F	7071635	ZBEJNEXYCKOWDK-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1ccc(C)c(NC(=S)NCc2ccccc2C)c1	7102874	PIEGCMOYACLCTF-UHFFFAOYSA-N	284.428	4.098	0	40	CIAB	
CC[C@H](NC(=O)c1cccc(C)c1)c1ccc(C)cc1	7792556	YEEPTTOLOYXFNY-KRWDZBQOSA-N	267.372	4.185	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2cccc3ccccc23)o1	7987345	MGCAQIWNLGWFNG-CYBMUJFWSA-N	279.339	4.232	0	40	CIAB	
COc1cc(-c2nc3ccccc3s2)cc(Cl)c1O	8109306	PZTNHOIPCFVFIJ-UHFFFAOYSA-N	291.759	4.331	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)C1(c2ccccc2)CCC1	8113804	WONDCKVFJBVQTJ-UHFFFAOYSA-N	283.346	4.195	0	40	CIAB	
Cc1ccnc(NC(=O)Nc2ccc(OCC(C)C)cc2)c1	8156633	VSLRPWRDBRMCMT-UHFFFAOYSA-N	299.374	4.069	0	40	CIAB	
CC(C)CCNC(=O)CCc1ccc(C(C)(C)C)cc1	10434047	BOQPSNFPIUGVQM-UHFFFAOYSA-N	275.436	4.079	0	40	CIAB	
CCCNCc1ccc(OCc2ccccc2)c(Cl)c1	10474783	MMNLFQSNKOLYIS-UHFFFAOYSA-N	289.806	4.419	0	40	CIAB	
O=C1C[C@H](c2ccc(C(F)(F)F)cc2)c2sccc2N1	12429133	PUYDZKFUNPVUPT-SNVBAGLBSA-N	297.301	4.241	0	40	CIAB	
O=C(C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1	12984985	RTPSSPOLNDNXNW-UHFFFAOYSA-N	296.414	4.064	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)[C@H]1CCCc2ccccc21	13021759	SKKVQUJNQAFKGP-INIZCTEOSA-N	285.774	4.399	0	40	CIAB	
C/C=C/c1ccc2c(c1)O[C@@H](c1ccc(O)cc1O)[C@H](C)O2	13340018	ZSFCGNNMMPZMQV-SBBBXNJMSA-N	298.338	4.032	0	40	CIAB	biogenic,in-vitro
CCOc1ccccc1NC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C	16468156	MIDSRWYXLOYKNE-CJNGLKHVSA-N	287.403	4.262	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)c1ccc(Cl)c(N)c1	19504317	WHIXQEAISYUKHG-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
O=C(O)c1oc2ccccc2c1CSc1cccs1	20433650	OPLMCFVWCCVDML-UHFFFAOYSA-N	290.365	4.485	0	40	CIAB	in-vitro
C[C@@H](NC(=O)Nc1ccc(Cl)cc1F)c1ccccc1	20551359	GXOBWXRGKJAHMQ-SNVBAGLBSA-N	292.741	4.362	0	40	CIAB	
Cc1cccc(C)c1NC(=O)CCSc1ccccc1	20835871	SUOUUFYXGGZCEJ-UHFFFAOYSA-N	285.412	4.424	0	40	CIAB	
CCc1ccccc1NC(=O)[C@@H](CC)Oc1cccc(C)c1	22533353	NAWRYAWSMQCURK-GOSISDBHSA-N	297.398	4.354	0	40	CIAB	
O=C(c1ccccc1)c1ccccc1-c1nc2ccccc2[nH]1	26438636	YCPNKNHKKOAJSY-UHFFFAOYSA-N	298.345	4.461	0	40	CIAB	
C[C@@H](NC(=O)C1CCCCC1)c1ccc(-n2cccc2)cc1	28221120	IWHYWZUBZBQQRY-OAHLLOKOSA-N	296.414	4.235	0	40	CIAB	
CC(C)CSCC(=O)c1ccc(Br)cc1	35183320	FCABLYBJUDSNKT-UHFFFAOYSA-N	287.222	4.021	0	40	CIAB	
Fc1ccccc1CSc1nncc2ccccc12	40050126	LGKRXFBCOKNCON-UHFFFAOYSA-N	270.332	4.061	0	40	CIAB	
Cc1ccc2c(NC(=O)c3ccc(C)c(C)c3)cccc2n1	44442988	ZYUWJRFEQZFBGL-UHFFFAOYSA-N	290.366	4.412	0	40	CIAB	
CC(C)(C)c1ccc2c(c1)CN(Cc1ccccc1)CO2	53175304	XAWSMNGZLMOGCN-UHFFFAOYSA-N	281.399	4.336	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1)Nc1c(F)cccc1F	53676386	RBDZANFADQQARW-UHFFFAOYSA-N	295.716	4.190	0	40	CIAB	
CCCc1nc(CN2CC[C@@H](c3ccccc3)C2)cs1	69894512	YIQRLQSFKQBQNL-OAHLLOKOSA-N	286.444	4.085	0	40	CIAB	
COc1ccccc1[C@H]1CCCCN1C(=O)c1ccccc1	72221496	QRFQAGDDEGQWOT-QGZVFWFLSA-N	295.382	4.063	0	40	CIAB	
Clc1ccc(Cc2nc3cc(Cl)cnc3o2)cc1	74328621	OFOMOBPBQIYLBK-UHFFFAOYSA-N	279.126	4.120	0	40	CIAB	
CC[C@H](Cc1ccccc1)N(C)c1ncnc2ccsc12	76061208	HHNLSESSQRYFRH-CQSZACIVSA-N	297.427	4.149	0	40	CIAB	
Cc1cc(C)c(-c2ccccn2)cc1-c1ccccn1	90376369	AXEGSERXSTUNSX-UHFFFAOYSA-N	260.340	4.427	0	40	CIAB	
Cc1noc(C)c1[C@@H](C)N[C@H]1CCc2cc(Cl)ccc21	95968009	OTNSYZOJYMXMKI-PSLIRLAXSA-N	290.794	4.283	0	40	CIAB	
Oc1nc2c(Cl)c(Cl)ccc2cc1Br	96511254	ASTFBIMRKGUVPW-UHFFFAOYSA-N	292.947	4.010	0	40	CIAB	
COc1ccc([C@H]2OC[C@@H]3[C@H](C)C=C(C)[C@@H]2[C@@H]3C)cc1	100491681	DDAOZVNOWMAWFG-CGHXNFDQSA-N	272.388	4.231	0	40	CIAB	
CC[C@H](NC(=O)c1cccc(C)c1)c1ccc(OC)c(C)c1	223339236	IJOZQLCWFQIIEW-KRWDZBQOSA-N	297.398	4.193	0	40	CIAB	
O=C(COc1ccccc1)c1csc2ccccc12	575243173	QQKJGOXISCNJIE-UHFFFAOYSA-N	268.337	4.163	0	40	CIAB	
C[C@@H](CCO)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	136157	FZKWFCZLVDZBHR-LBPRGKRZSA-N	278.436	4.473	0	40	CIAB	
CC[C@H](c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O	897074	KHLJKRBMZVNZOC-MRXNPFEDSA-N	286.371	4.453	0	40	CIAB	biogenic,in-man
CNc1ncc(C(=O)c2ccc(-c3ccccc3)cc2)s1	1399943	DHNMTBLCSHLUJP-UHFFFAOYSA-N	294.379	4.083	0	40	CIAB	
Clc1nnc(NC2CCCCC2)c(Cl)c1Cl	1564786	SGLWZIGUNCDWGI-UHFFFAOYSA-N	280.586	4.181	0	40	CIAB	
COc1ccc(C(=O)Nc2cc(C(C)C)c(O)cc2C)cc1	3074030	SWPYCSNXDYZXNZ-UHFFFAOYSA-N	299.370	4.085	0	40	CIAB	
c1ccc(COc2ccccc2CNC2CCCC2)cc1	4657430	LSMCLGNVWOCDKA-UHFFFAOYSA-N	281.399	4.298	0	40	CIAB	
C1=NN(c2ccccc2)[C@H]2c3[nH]c4ccccc4c3CC[C@@H]12	4844320	SYKNYDCIRDOTPO-ORAYPTAESA-N	287.366	4.277	0	40	CIAB	
CC[C@H](C)NCc1ccc(OCc2ccccc2)c(OC)c1	5476771	CTLLESBERPXART-HNNXBMFYSA-N	299.414	4.162	0	40	CIAB	
S=C(Nc1ccccc1)N1CCC(c2ccccc2)CC1	5899625	TTZFXDJVGNOGLT-UHFFFAOYSA-N	296.439	4.263	0	40	CIAB	
CCCC[C@H](CC)C(=O)NCc1ccccc1Cl	6757078	QTGBPVAXYDBWDZ-LBPRGKRZSA-N	267.800	4.173	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(C)c(C)c2)c(C)c1	6826478	STCSCIFTVHVLDC-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
Cc1ccc(CSCC(=O)Nc2c(C)cccc2C)cc1	7094466	OIJNZUJLPGTZJW-UHFFFAOYSA-N	299.439	4.484	0	40	CIAB	
CCc1ccc(NC(=S)NC2CCCCCC2)cc1	7529882	STLBJZZHCQFFDP-UHFFFAOYSA-N	276.449	4.258	0	40	CIAB	
Fc1ccc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1	7845441	HRSJKLNBXWJILG-UHFFFAOYSA-N	299.326	4.345	0	40	CIAB	
Cc1ccc(NC(=O)Cc2cccc3ccccc23)c(F)c1	8406750	IIHXMWFANLARPC-UHFFFAOYSA-N	293.341	4.469	0	40	CIAB	
c1nc(NC23CC4CC(CC(C4)C2)C3)c2ccsc2n1	8521118	MJWGHZMYOCIXLS-UHFFFAOYSA-N	285.416	4.072	0	40	CIAB	
c1ccc(CSc2ncnc3c2oc2ccccc23)nc1	8747002	MHXHGPZGYUJIAT-UHFFFAOYSA-N	293.351	4.063	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2cc(-c3cccs3)on2)c1	8753242	YVCUJXQSPYSHHE-UHFFFAOYSA-N	298.367	4.272	0	40	CIAB	
Cc1ccc(-c2ccc(C3=CC(C)(C)OC3=O)cc2)cc1	13115383	PFYZJFFUVQZNOQ-UHFFFAOYSA-N	278.351	4.381	0	40	CIAB	
CCOc1ccc(NC(=O)[C@@H]2CCCc3ccccc32)cc1	24836501	FJLTWBAHDTYRGF-GOSISDBHSA-N	295.382	4.144	0	40	CIAB	
CCCn1c(C)cc(/C=C/C(=O)Nc2ccccc2)c1C	28090559	XERGMRXWEXJYLQ-ZHACJKMWSA-N	282.387	4.167	0	40	CIAB	
CCc1cc2c(Cl)nc(Cc3ccccc3)nc2s1	34040420	HHKQERSWCVQKDI-UHFFFAOYSA-N	288.803	4.498	0	40	CIAB	
CCc1ccc(C(=O)c2cnc3ccccc3c2)cc1	37761562	AVOGKHYDEZFGDV-UHFFFAOYSA-N	261.324	4.028	0	40	CIAB	
Fc1cccc(OCc2ccc(Br)cc2)c1	42199931	KGDAXAUSHKYGSG-UHFFFAOYSA-N	281.124	4.167	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)c1ccc(F)cc1Cl	61845483	GPUCHKCEPKJJLP-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
Cc1ccc(CN(C(=O)Nc2ccccc2C)C(C)C)o1	69348805	AYFAWPMRSYJTQL-UHFFFAOYSA-N	286.375	4.339	0	40	CIAB	
CSc1ccccc1NC(=O)[C@H](C)Cc1cccs1	89904258	NRUPTWHWMFNEOC-LLVKDONJSA-N	291.441	4.287	0	40	CIAB	
CCOc1ccc2nc(Cl)c(Br)cc2c1	95098162	LASVALWFPBDPCO-UHFFFAOYSA-N	286.556	4.049	0	40	CIAB	
CC[C@H](C)CSc1nnc(COc2cccc(C)c2)o1	95410273	VMBLTFAZAGPVBT-NSHDSACASA-N	292.404	4.095	0	40	CIAB	
CCSc1ccccc1C(=O)NCCCc1ccccc1	219646590	QGDWZYHZGDZNBU-UHFFFAOYSA-N	299.439	4.161	0	40	CIAB	
CC1=CC(C)(C)N(C(C)C)c2cc(Cl)c(C(=O)O)cc21	223794185	WKCMKLCXUSCOEA-UHFFFAOYSA-N	293.794	4.449	0	40	CIAB	
COc1ccc([C@@H](C)NC(=O)c2cc(C)c(C)cc2C)cc1	225646447	VISUDRPJRHWJSL-OAHLLOKOSA-N	297.398	4.111	0	40	CIAB	
Clc1ccc2nc(N3CCc4sccc4C3)oc2c1	1889191559	KOYLGAFTELULLQ-UHFFFAOYSA-N	290.775	4.105	0	40	CIAB	
O=C(Nc1ccccc1)c1cc(Cl)nc2ccccc12	238529	PMNCPGLOQSLIID-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
O=C(Cn1c(=S)sc2ccccc21)c1ccccc1	3135450	XVYYERFIDYMPON-UHFFFAOYSA-N	285.393	4.315	0	40	CIAB	
c1ccc(-c2ncc3c4c(sc3n2)CCCC4)cc1	3159137	CNFSMSQHVPNRJY-UHFFFAOYSA-N	266.369	4.237	0	40	CIAB	
Cc1ccc(NC(=O)Cc2coc3cc(C)ccc23)cc1	3524926	BZPWFOOFAYIEIV-UHFFFAOYSA-N	279.339	4.231	0	40	CIAB	
CC(C)=C[C@@H]1Oc2ccccc2[C@@H]2O[C@H](C)[C@H](C)[C@@H]12	4026165	AMUXLNCGHIVWHK-GVDRCSPZSA-N	258.361	4.126	0	40	CIAB	biogenic
COc1cccc(COc2cc3ccccc3nc2C)c1	4051029	NJLNYZZYHBAOGR-UHFFFAOYSA-N	279.339	4.131	0	40	CIAB	
O=C(O)c1cc2cc(-c3ccccc3)sc2s1	4141345	IHFUESVQSQIWHS-UHFFFAOYSA-N	260.339	4.328	0	40	CIAB	
CCCCC[C@@H](C)NC(=O)c1cc2cc(C)ccc2[nH]1	4696062	HGFFMBQOCPXCGE-CYBMUJFWSA-N	272.392	4.175	0	40	CIAB	
CCn1c(NCc2sccc2C)nc2ccccc21	4741748	NZGJHADOZHVNFO-UHFFFAOYSA-N	271.389	4.038	0	40	CIAB	
Cc1cccc(NC(=S)NCc2ccccc2Cl)c1	6332802	ZSKBYNQXZGAAMS-UHFFFAOYSA-N	290.819	4.135	0	40	CIAB	
CCN(Cc1ccncc1)Cc1ccc(C(C)C)cc1	6711218	JHZMLJBPHAGTLX-UHFFFAOYSA-N	268.404	4.227	0	40	CIAB	
Cc1ccccc1NC(=O)CCc1ccccc1Cl	8428238	ZSCZMZPFYMJGQG-UHFFFAOYSA-N	273.763	4.220	0	40	CIAB	
S=c1sc2ccccc2n1CSC1=NCCS1	9625993	TVNPTKJNTWRRBB-UHFFFAOYSA-N	298.483	4.226	0	40	CIAB	
CCCCCNC(=O)N[C@@H](C)c1cccc2ccccc12	12869051	NFYMOJKUOSWUJU-AWEZNQCLSA-N	284.403	4.390	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2ccc3oc(C)nc3c2)cc1	12893837	MGUVILCKUQBSBL-JXMROGBWSA-N	292.338	4.097	0	40	CIAB	
CCCCn1c(-c2csc3c2CCCC3)n[nH]c1=S	13132701	SVWIIRUCJGMRDH-UHFFFAOYSA-N	293.461	4.348	0	40	CIAB	
Cc1ccsc1C(=O)Nc1cccc2ccccc12	14429000	VDPUQDFWNLGOJZ-UHFFFAOYSA-N	267.353	4.462	0	40	CIAB	
Nc1cc(-c2ccccc2)nc2c(Br)cccc12	19721719	IABBREGIJYHAIA-UHFFFAOYSA-N	299.171	4.247	0	40	CIAB	
O=C(Nc1ccccc1N1CCCCCC1)c1ccccc1	22828978	GWOONCHUBJUUKI-UHFFFAOYSA-N	294.398	4.319	0	40	CIAB	
Clc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1	32500037	OFVYWCNMQQRVAJ-UHFFFAOYSA-N	254.720	4.397	0	40	CIAB	
Clc1cc(-c2ccccc2)ccc1O[C@@H]1CCCNC1	42774976	JTINBSZSPDXTEV-OAHLLOKOSA-N	287.790	4.138	0	40	CIAB	
Cc1cccc(CCC(=O)c2ccc(C)cc2C)c1	43211964	ILTKHBKLOSAREG-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
CSc1ccc(NC(=O)NC2CCC(C)CC2)cc1	48301734	GZBMVGDDHLGFAV-UHFFFAOYSA-N	278.421	4.109	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc(F)c(C)c2)cc1C	51354185	LZCZRSAKXOUESJ-UHFFFAOYSA-N	272.323	4.395	0	40	CIAB	
Cc1cccc([C@H](O)c2cccc(Br)c2)c1C	53328970	CGUHZWBVWDKWLO-OAHLLOKOSA-N	291.188	4.148	0	40	CIAB	
SC1=NC2(CCCCC2)N=C1c1cccc(Cl)c1	67172579	NRIVTQFLVRNBIP-UHFFFAOYSA-N	278.808	4.131	0	40	CIAB	
CCCCCCc1ccc(C(=O)CCCC(=O)OC)cc1	74418584	URDWQYVAFICJIR-UHFFFAOYSA-N	290.403	4.335	0	40	CIAB	
C[C@@H](N[C@H]1CC2(CCC2)Oc2ccccc21)c1cccnc1	95419428	ALHYKSMQCHIZQC-PBHICJAKSA-N	294.398	4.179	0	40	CIAB	
CCC(=O)c1cc(Cl)ccc1NC(=O)OC(C)(C)C	95931444	LTKMRGNSGVWUEH-UHFFFAOYSA-N	283.755	4.280	0	40	CIAB	
FC(F)(F)c1cc(Br)c2ncccc2c1	96102642	QCPKSHVBCCLITK-UHFFFAOYSA-N	276.055	4.016	0	40	CIAB	
CCOc1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2)cc1C	224920630	MUGJUJXEMVKXRP-HNNXBMFYSA-N	297.398	4.193	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cccc(Cl)c2)c(C)c1	225148617	IZKYBMSMWGPZQV-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CC(C)c1ccc2cccc(Br)c2n1	575421748	AYFAMOBJQAROOC-UHFFFAOYSA-N	250.139	4.121	0	40	CIAB	
Clc1ccc(-c2cccc([C@H]3CCCN3)n2)c(Cl)c1	2037873382	GFRIOGHXWPOAGO-CQSZACIVSA-N	293.197	4.480	0	40	CIAB	
CCCCC[C@H]1[C@@H](C)C1(Br)Br	2144938	LNIYJPDSCQXEEQ-SFYZADRCSA-N	284.035	4.319	0	40	CIAB	
CCCc1ccc(-c2nc(Cc3ccccc3)no2)cc1	2471343	JKCHFDUXNIKNPQ-UHFFFAOYSA-N	278.355	4.280	0	40	CIAB	
C[C@@H](NC(=O)C1(c2ccccc2)CCCC1)c1ccccc1	2512696	VFLDIBRTDCACET-MRXNPFEDSA-N	293.410	4.376	0	40	CIAB	
O=C(CCc1c[nH]c2ccccc12)Nc1cccc(Cl)c1	3153927	KDESDITXNVVFPK-UHFFFAOYSA-N	298.773	4.393	0	40	CIAB	
COc1cccc(/C=C/C(=O)Nc2ccccc2C(C)C)c1	3561241	MEFRFZVLLWKJJA-VAWYXSNFSA-N	295.382	4.471	0	40	CIAB	
CCCCCCNc1ncnc2c1oc1ccccc12	5155966	YVMLBMPLYYFKRQ-UHFFFAOYSA-N	269.348	4.368	0	40	CIAB	
Cc1ccc(NC(=O)COc2ccccc2C(C)(C)C)cc1	5544609	GOMNPWWFOVYNBH-UHFFFAOYSA-N	297.398	4.310	0	40	CIAB	
Cc1sc2nc(-c3cc4ccccc4o3)cn2c1C	6412623	LDCJLGVSJFWJPW-UHFFFAOYSA-N	268.341	4.426	0	40	CIAB	
CC(C)c1cccc(O[C@H](C(=O)O)c2ccccc2)c1	11994821	UCKNOALUUJJXLS-INIZCTEOSA-N	270.328	4.015	0	40	CIAB	
CCC[C@@H](O)c1nc2ccccc2n1Cc1ccccc1C	12627904	SNIIGYZMJKIJPJ-GOSISDBHSA-N	294.398	4.227	0	40	CIAB	
Cc1cc(C)cc(NC(=O)C[C@@H](C)c2ccccc2)c1	12904948	QDHUNIHKQMSVCF-OAHLLOKOSA-N	267.372	4.436	0	40	CIAB	
Cc1cccc(NC(=O)NC2CCCCCCC2)c1	15934160	HAOQSAOAFRCBQD-UHFFFAOYSA-N	260.381	4.229	0	40	CIAB	
Cc1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1C	17024662	MKSRBDHBYTZCEU-UHFFFAOYSA-N	298.430	4.394	0	40	CIAB	
C[C@H](Sc1ccc(Cl)cc1)C(=O)N(C)C1CCCC1	20104325	LTQOQOTWOWYQAF-NSHDSACASA-N	297.851	4.222	0	40	CIAB	
Clc1ccc(C2=Nc3ccccc3NC=C2)cc1	22126305	NMVIXXTZPRCSMK-UHFFFAOYSA-N	254.720	4.400	0	40	CIAB	
CC[C@H](NC(=O)[C@@H](C)Oc1cccc(C)c1)c1ccccc1	22526108	ZOTADBRSADOZJO-QAPCUYQASA-N	297.398	4.030	0	40	CIAB	
CCc1ccccc1NC(=O)CCOc1ccc(C)c(C)c1	32765645	XHNSEFYPMDPUQI-UHFFFAOYSA-N	297.398	4.273	0	40	CIAB	
COc1ccc(C(=O)C2CCCCC2)cc1Cl	36172536	RJGXVHMPQUYXPK-UHFFFAOYSA-N	252.741	4.112	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)Nc2ccc(C)c(C)c2)o1	40095502	KCTUKRXCGMHVJM-CYBMUJFWSA-N	272.348	4.088	0	40	CIAB	
Cc1ccnc(NCc2cccc(C(F)(F)F)c2)c1	42244020	VKMDGFOKWUHTFH-UHFFFAOYSA-N	266.266	4.021	0	40	CIAB	
Cc1cc(C)cc(C(=O)c2cnc3ccccc3c2)c1	45028981	UWNBENXOKSPKKG-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
CCOc1ccc(-c2nc3c(C)cc(C)cc3[nH]2)cc1	70462782	AYLMSPOWAQVOIS-UHFFFAOYSA-N	266.344	4.245	0	40	CIAB	
Cc1ccc(C)c2c(C)c(C(=O)N(C(C)C)C3CC3)oc12	84147898	OLCXLAINBPBQTB-UHFFFAOYSA-N	285.387	4.371	0	40	CIAB	
Cc1cc(CS[C@H](C)c2ncc(C(C)(C)C)o2)no1	85228300	RPNZLTXRTARMQD-SNVBAGLBSA-N	280.393	4.263	0	40	CIAB	
CCOc1cccc([C@@H]2C[C@H]2Nc2nc3ccccc3o2)c1	95463036	MQPWXJIQADSDST-GOEBONIOSA-N	294.354	4.195	0	40	CIAB	
CCOc1ccccc1C(=O)c1cc(C)c(C)cc1C	95917392	MDJYIZGAXBMWOJ-UHFFFAOYSA-N	268.356	4.242	0	40	CIAB	
O=C(CCCSc1ccc(Cl)cc1)OCC(F)F	95947893	NAHBNBPOPATTQH-UHFFFAOYSA-N	294.750	4.021	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(C)n1C	339614197	TWFICNYMHOFCHO-UHFFFAOYSA-N	297.185	4.201	0	40	CIAB	
CC1CCN(Cc2ccc(Cl)cc2Cl)CC1	409386508	UXAALLFMSGYZEB-UHFFFAOYSA-N	258.192	4.225	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1	335598	ZHPMPHYCYZIHMG-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
Cc1ccc(O[C@H](C)C(=O)Nc2cc(C)ccc2C)c(C)c1	364886	ZTUJKQHEIYVKIN-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
CCC1CCC(C(=O)Nc2ccc(C(C)=O)cc2)CC1	1514198	VLFXOOLCZWMBCI-UHFFFAOYSA-N	273.376	4.044	0	40	CIAB	
CCN(C(=O)Nc1ccc(SC)cc1)c1ccccc1	1741755	LBJXVUJCVQFDAK-UHFFFAOYSA-N	286.400	4.467	0	40	CIAB	
C[C@@H](N)[C@@H](Cc1ccccc1)c1ccc(Cl)cc1	1848515	BJVISMPDLLIJQS-MLGOLLRUSA-N	259.780	4.014	0	40	CIAB	
Cc1ccc(C)c(NC(=O)CCc2c[nH]c3ccccc23)c1	3597994	ISYQXVQLXDTWTI-UHFFFAOYSA-N	292.382	4.356	0	40	CIAB	
CC(C)n1c(S)nnc1-c1ccc(Cl)cc1Cl	3887645	QTLJEZIIVJVRLN-UHFFFAOYSA-N	288.203	4.122	0	40	CIAB	
CCC[C@H]1O[C@@H]([C@@H]2CC=CC[C@@H]2C)OC[C@@H]1CC	4536899	MQUCAARNFQTOPD-RBZJEDDUSA-N	252.398	4.157	0	40	CIAB	
C[C@@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)OC=CC[C@H]12	4983689	NZYKYLSOOKLWLA-XTZSBGGHSA-N	290.447	4.283	0	40	CIAB	
CCc1ccccc1NC(=O)c1cnc(Cl)c(Cl)c1	6258817	VTJYCNHJNRTZEP-UHFFFAOYSA-N	295.169	4.203	0	40	CIAB	
CCc1ccc(/C=C\C(=O)NC2CCCCCCC2)cc1	6489871	XYNDANMLOODKGX-PFONDFGASA-N	285.431	4.491	0	40	CIAB	
Cc1ccccc1NC(=O)CSc1ccc(F)c(F)c1	7107521	ZHSZMIZUBZIBHL-UHFFFAOYSA-N	293.338	4.004	0	40	CIAB	
CCOc1ccccc1NC(=O)C(C)(C)c1ccccc1	7310760	JGWJLWIVIZJNOJ-UHFFFAOYSA-N	283.371	4.002	0	40	CIAB	
CSc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1	8023644	COPJMHNOTZPWRN-UHFFFAOYSA-N	271.385	4.278	0	40	CIAB	
COc1ccc2oc(C(=O)Nc3ccc(F)c(C)c3)cc2c1	8336289	UXIZKMPOXXWMGJ-UHFFFAOYSA-N	299.301	4.141	0	40	CIAB	
Nc1ccccc1-c1nc(-c2cc(F)ccc2F)cs1	9415889	RKGWTSWPXMSLBW-UHFFFAOYSA-N	288.322	4.338	0	40	CIAB	
Cc1ccc2cc(CNc3ccc(Cl)cc3)c(=O)[nH]c2c1	12492428	QHZQKILXUZVHKT-UHFFFAOYSA-N	298.773	4.102	0	40	CIAB	
c1ccc(-c2ccccc2OCC[C@@H]2CCCCN2)cc1	20221565	ZCADWJNZFJCYBP-KRWDZBQOSA-N	281.399	4.265	0	40	CIAB	in-vitro
C[C@@H](CCc1ccccc1)NC(=O)N[C@H](C)c1ccccc1	24986903	ANGLPWLKGFBSDQ-JKSUJKDBSA-N	296.414	4.068	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)on2)cc1	27580945	MQAFXDRMOKSTBD-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
FC(F)(F)c1cccc(-c2cccc(C(F)(F)F)n2)n1	32272805	TZCAQUDTJIDJCE-UHFFFAOYSA-N	292.182	4.181	0	40	CIAB	
C[C@H]1C[C@H]1c1ccc(CN(C)C(=O)/C=C/c2ccccc2)o1	32970463	ORNBMSGYZXWUMK-FVXSSJTDSA-N	295.382	4.075	0	40	CIAB	
CC[C@@H](NC(=O)[C@H](C)Oc1ccccc1C)c1ccccc1	36562683	LWWNCYQKAFXIDZ-DOTOQJQBSA-N	297.398	4.030	0	40	CIAB	
CC(C)c1cc(C(C)C)c([S@](N)=O)c(C(C)C)c1	44139411	GNCSGVCOUMKURC-SFHVURJKSA-N	267.438	4.038	0	40	CIAB	
CCCCCC(=O)c1cccc(Br)c1	53764502	YSLJTQWQZYZSRV-UHFFFAOYSA-N	255.155	4.212	0	40	CIAB	
Cc1ccc2cccc(OCCCOc3ccccc3)c2n1	57839273	LLKKYBJHMOYQKI-UHFFFAOYSA-N	293.366	4.391	0	40	CIAB	
CC(C)N1CCC[C@@H]1c1ccc(N2CCCCCC2)nc1	72216641	SJAVYSDQVZGFMU-QGZVFWFLSA-N	287.451	4.007	0	40	CIAB	
CCC1(C(=O)N[C@H](C)CC(C)(C)c2ccccc2)CCC1	75107018	TWRCSMSUMYJSHA-OAHLLOKOSA-N	287.447	4.439	0	40	CIAB	
CCC[C@@H]1[C@@H](C)CCCN1C(=O)c1ccc(Cl)s1	84740577	IVGHVZBOBZYWNI-WDEREUQCSA-N	285.840	4.442	0	40	CIAB	
Cc1nccn1CCCS[C@@H](C)c1ccccc1F	89735698	DIZCZTWDFHGLQH-LBPRGKRZSA-N	278.396	4.215	0	40	CIAB	
Fc1cc2nc(/C(Cl)=C/c3cncs3)[nH]c2cc1F	95425637	UKRHFGPERAOLHU-XFSBKJJWSA-N	297.717	4.035	0	40	CIAB	
O=C(c1ccc(SC(F)(F)F)cc1)C(F)(F)F	95634671	QVBBHCMAGXMCMG-UHFFFAOYSA-N	274.185	4.044	0	40	CIAB	
COc1ccccc1-c1ccc(C(=O)C(F)(F)F)cc1	95728904	GAYPCXPEQLFINK-UHFFFAOYSA-N	280.245	4.107	0	40	CIAB	
C[C@@H](SCc1noc(C2CC2)n1)c1cccs1	96413709	CPHYYXGPTURWDZ-MRVPVSSYSA-N	266.391	4.003	0	40	CIAB	
CCc1ccc([C@H]2COc3ccc(Cl)cc3N2)cc1	96531194	NKPUKYMBQRYHEQ-OAHLLOKOSA-N	273.763	4.448	0	40	CIAB	
CSc1ccc(CN2CCC[C@@H](O)c3ccccc32)cc1	97165669	ZKERWHQXZPAPFS-GOSISDBHSA-N	299.439	4.242	0	40	CIAB	
Cc1ncc(CN2[C@H](C)Cc3cc(F)ccc3[C@H]2C)s1	108155478	FQPFZENFXVNETH-GHMZBOCLSA-N	290.407	4.098	0	40	CIAB	
C[C@@H]1CC[C@@H]2CCCC[C@H]2N1C(=O)/C=C/c1ccccc1	245264975	FFOSLJIBAQHXNZ-MELQUOKVSA-N	283.415	4.270	0	40	CIAB	
CCC(C)(C)C(=O)c1c(F)cc(Br)cc1F	390522510	GZBRDCNGHRLPTR-UHFFFAOYSA-N	291.135	4.346	0	40	CIAB	
O=C(OC12CC3CC(CC(C3)C1)C2)c1ccccc1Cl	408729743	CJFAZCQOKWPZRH-UHFFFAOYSA-N	290.790	4.466	0	40	CIAB	
O=C(Nc1cccc2c1CCCC2)c1ccccc1Cl	335544	RMCOFTBYNFUWKV-UHFFFAOYSA-N	285.774	4.471	0	40	CIAB	
CC[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl	365366	BHUZWSCCBODZAR-SSDOTTSWSA-N	279.689	4.343	0	40	CIAB	
C1=Nc2c(Nc3ccccc3)ncnc2Oc2ccccc21	478553	SINOSSINPUUMEM-UHFFFAOYSA-N	288.310	4.077	0	40	CIAB	
CC(=O)N1N=C(c2ccccc2)C[C@H]1c1cccc(Cl)c1	481199	AFGLIAGETHRCIA-KRWDZBQOSA-N	298.773	4.038	0	40	CIAB	
CC(C)c1ccc(NC(=O)/C=C/c2ccco2)cc1	483389	NECDBQBYIWOGKW-MDZDMXLPSA-N	255.317	4.055	0	40	CIAB	
CCOc1nnc(-c2ccc(Cl)cc2)c2ccccc12	501738	ZUHYUFYYEASQDS-UHFFFAOYSA-N	284.746	4.349	0	40	CIAB	
O=C(Oc1ccccc1)C(c1ccccc1)c1ccccc1	999094	YKWNDAOEJQMLGH-UHFFFAOYSA-N	288.346	4.424	0	40	CIAB	
Cc1nc2ccccc2c(Cl)c1C/C=C/Cl	2306164	MWCDGRRNPCBQON-XBXARRHUSA-N	252.144	4.492	0	40	CIAB	
Cc1ccc(C23C[C@@H]4C[C@@H](CC(CN)(C4)C2)C3)cc1C	2471307	HDLFKUFFYZVAIX-CCZBSFLLSA-N	269.432	4.100	0	40	CIAB	
O=C(c1ccc(Oc2ccccc2)cc1)C(F)(F)F	2584323	YTUPYEQECLOWED-UHFFFAOYSA-N	266.218	4.224	0	40	CIAB	
CCc1ccccc1NC(=O)c1cccc(OC(F)F)c1	3557655	QYQVKWWBVBBXRO-UHFFFAOYSA-N	291.297	4.103	0	40	CIAB	
c1ccc(CSc2ccc(-c3ccco3)nn2)cc1	4357703	LPZMKTPBRVFLKM-UHFFFAOYSA-N	268.341	4.029	0	40	CIAB	
O=C(Nc1cc(Cl)ccc1N1CCCCC1)C1CCC1	4902703	NBINKNWECNCJLS-UHFFFAOYSA-N	292.810	4.069	0	40	CIAB	
Cc1noc2ncnc(Oc3ccc(Cl)cc3Cl)c12	5724641	JLTDFSQLKVPOCR-UHFFFAOYSA-N	296.113	4.025	0	40	CIAB	
CC1CCN(C(=S)c2ccc(Cl)cc2Cl)CC1	6050584	LXYBNGRPONBGOX-UHFFFAOYSA-N	288.243	4.401	0	40	CIAB	
CCc1ccc2c(CC(=O)N[C@@H]3CCCC[C@H]3C)coc2c1	8275816	XMAYRLNYDITYRP-CXAGYDPISA-N	299.414	4.233	0	40	CIAB	
COc1ccccc1NC(=O)/C=C/c1ccc(Cl)s1	12618635	UMNOOBCDQHPTLS-VQHVLOKHSA-N	293.775	4.062	0	40	CIAB	
Cc1cc2n(n1)[C@H](c1ccccc1Cl)Nc1ccccc1-2	13132423	VOSCGFYSRVRRKS-QGZVFWFLSA-N	295.773	4.484	0	40	CIAB	
Cc1n[nH]c(C)c1CCCOc1ccc(Cl)cc1Cl	14084365	JNYODVODPSPHHM-UHFFFAOYSA-N	299.201	4.345	0	40	CIAB	
O=C(O)[C@@H](c1ccccc1)c1cc(Cl)cc(Cl)c1	15020687	GYKQCOJXUBRVPZ-ZDUSSCGKSA-N	281.138	4.210	0	40	CIAB	
c1ccc(-c2ccc(OCC[C@@H]3CCCCN3)cc2)cc1	20221567	BVRILFVLSXAHRP-SFHVURJKSA-N	281.399	4.265	0	40	CIAB	in-vitro
CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccccc1C	20454710	QKQUUICFIJJWMG-MRXNPFEDSA-N	283.371	4.100	0	40	CIAB	
O=C(NCCSC1CCCC1)Nc1cccc(Cl)c1	27356526	WEIWMVYXDMAKBC-UHFFFAOYSA-N	298.839	4.137	0	40	CIAB	
Cc1nc(-c2ccc(NC(=O)CCC(C)C)cc2)co1	32776582	NGOGSRICPSUXKX-UHFFFAOYSA-N	272.348	4.025	0	40	CIAB	
COc1ccc([C@H]2CCCCN2C(=O)OC(C)(C)C)cc1	38981694	ZYLQYAXPYWOTOL-OAHLLOKOSA-N	291.391	4.157	0	40	CIAB	
C[C@H]1C[C@@H]1C(=O)Nc1ccccc1Sc1ccccc1	48331396	WCFVNJVZCMBAGH-JSGCOSHPSA-N	283.396	4.432	0	40	CIAB	
Fc1ccc(Oc2ncnc3ccsc23)cc1Cl	48391374	FOVCSEXXCRHBTN-UHFFFAOYSA-N	280.711	4.276	0	40	CIAB	
CC(C)c1noc([C@H](C)N[C@H](C)c2ccccc2Cl)n1	69414809	CGKNTMPIIYDHNB-MNOVXSKESA-N	293.798	4.258	0	40	CIAB	
Cc1nc(SC(C)(C)C)ccc1[C@H](O)c1ccccc1	72224908	HGVUHXGABZPMGL-MRXNPFEDSA-N	287.428	4.362	0	40	CIAB	
CCc1cccc2sc(NCc3ccco3)nc12	77101486	KXYBBFYADZSZPA-UHFFFAOYSA-N	258.346	4.064	0	40	CIAB	
O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)C(F)(F)F	95634678	UQDFDRWQZOSWJL-UHFFFAOYSA-N	290.590	4.033	0	40	CIAB	
Cc1cc(Br)cc(C)c1OC(C)(C)C	95915452	ZZZOFGANSAEJRQ-UHFFFAOYSA-N	257.171	4.243	0	40	CIAB	
Clc1cc(C2CCCC2)nc(-c2ccccc2)n1	96524133	FFQRITGWMMIVMK-UHFFFAOYSA-N	258.752	4.455	0	40	CIAB	
CC(C)(C)OC(=O)c1ccc(Br)c(Cl)c1	142142438	OVDYBNFXXNAWDO-UHFFFAOYSA-N	291.572	4.058	0	40	CIAB	
CCC(CC)C(=O)c1c(F)c(F)c(F)c(F)c1F	168664924	YDRUGHQHNOYUFN-UHFFFAOYSA-N	266.209	4.001	0	40	CIAB	
Cc1c(N)cc(N)cc1-c1nc2cc(C(C)C)ccc2o1	216735591	QVXAZCNLQMCNDJ-UHFFFAOYSA-N	281.359	4.091	0	40	CIAB	
Cc1cccc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c1	222907461	IHDWXLAOSSWUPY-OAHLLOKOSA-N	293.410	4.365	0	40	CIAB	
C[C@H](NC(=O)c1cccc(Cl)c1)c1ccc2c(c1)CCC2	223148009	YCLKBDZGMXPFKD-LBPRGKRZSA-N	299.801	4.320	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)Cc2cc(C)ccc2C)cc1	224389609	MHNMXJKWENJTRR-MRXNPFEDSA-N	295.426	4.286	0	40	CIAB	
Cc1cc(C)cc(NC(=O)Cc2ccc(Cl)cc2F)c1	224843381	NLHXWGSPMKXDOO-UHFFFAOYSA-N	291.753	4.277	0	40	CIAB	
CCNc1ccc(-c2nc3cc(C)ccc3o2)cc1	226284589	BIPLAKYLBJWADM-UHFFFAOYSA-N	252.317	4.235	0	40	CIAB	
CCOc1ccc(CNc2cccc(C)c2)cc1OCC	236974656	LMFMXOWOBRHBPV-UHFFFAOYSA-N	285.387	4.405	0	40	CIAB	
O=C(c1ccc(C(F)(F)F)cc1)N1CCC(=C2CC2)CC1	238874629	NSXJHMUGWQLUIX-UHFFFAOYSA-N	295.304	4.032	0	40	CIAB	
Cc1cc(-c2ccccc2)nn1C(=O)CCc1ccccc1	477408	RBJDATXVUKXVHM-UHFFFAOYSA-N	290.366	4.132	0	40	CIAB	
COC(=O)Nc1sccc1OCc1ccc(Cl)cc1	1396546	HYAHSLXOSUMVDM-UHFFFAOYSA-N	297.763	4.159	0	40	CIAB	
O=C(O)c1ccccc1Oc1cccc(C(F)(F)F)c1	1679385	XIFJQCRCHLSUSL-UHFFFAOYSA-N	282.217	4.196	0	40	CIAB	
CC1(C)C[C@@](C)(c2ccccc2)c2cc(C(=O)O)ccc21	1685174	PHXRHBNSMOSTPA-IBGZPJMESA-N	280.367	4.372	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H]2CCCC[C@H]2C)cc1C	3438099	BZLPFFKGBJXKGN-DOMZBBRYSA-N	276.449	4.169	0	40	CIAB	
Cc1cc(C)cc(NC(=O)Cc2ccccc2Cl)c1	3565944	VWWDXLIVJZDMEL-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CCNC(=S)NC1CCCCCCCCCCC1	5734142	COUWAOBEGFUXCX-UHFFFAOYSA-N	270.486	4.144	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)c1cc(F)cc(F)c1	7670178	LPGRHHNEXJDNII-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
O=C(C[C@H]1C=CCC1)N[C@@H](c1ccccc1)c1cccs1	9495691	DBILFEKENCCXLP-KSSFIOAISA-N	297.423	4.310	0	40	CIAB	
O=C1S/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1	12289109	UKGFRJGUJHAYET-UVTDQMKNSA-N	299.326	4.067	0	40	CIAB	
CCCCN(CC)C(=O)c1cc2c(C)cc(C)c(C)c2[nH]1	12990005	NYPPPMIAHVBFLF-UHFFFAOYSA-N	286.419	4.355	0	40	CIAB	
O=C(/C=C/c1ccccc1)Nc1nc2ccc(F)cc2s1	14383836	ANPAPHHGNZTULE-RMKNXTFCSA-N	298.342	4.087	0	40	CIAB	
Cc1cccc(Oc2ccc(Br)cc2N)c1C	14630968	HNISHZZVRWEPFN-UHFFFAOYSA-N	292.176	4.440	0	40	CIAB	
CCOc1ccc(NCc2ccccc2OCC)cc1	19902159	CFYQTFWFGGXIHH-UHFFFAOYSA-N	271.360	4.096	0	40	CIAB	
CCc1ccc(NC(=O)[C@H]2C[C@H](C)Nc3ccccc32)cc1	20027728	XPXOFNZOAOCDHE-GUYCJALGSA-N	294.398	4.175	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2cc(C)oc2C)c(C)c1	32610946	ILZZBHKTVLOBTR-CYBMUJFWSA-N	271.360	4.004	0	40	CIAB	
C[C@@H](O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	39249230	NUFOVXSBOOYABN-SNVBAGLBSA-N	250.382	4.041	0	40	CIAB	
Cc1occc1C(=O)N(C1CC1)[C@H]1CCCc2ccccc21	58713432	LMMBWKFBXJTRRT-SFHVURJKSA-N	295.382	4.270	0	40	CIAB	
CCCN1CC=C(c2nc3ccc(C)cc3s2)CC1	73638464	DYLVGAVCXSJSDX-UHFFFAOYSA-N	272.417	4.104	0	40	CIAB	
c1ccc2c(c1)CCC[C@@H]2Sc1nnc2n1CCCCC2	77896347	TVJGKZRBXYOILU-HNNXBMFYSA-N	299.443	4.174	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)/C=C/c2ccccc2)cc1	78457706	KAQBFRULJSEKPT-ATGUSINASA-N	279.383	4.140	0	40	CIAB	
FC(F)(F)C(F)(F)SCCCNCc1ccccc1	95918350	NMXIUSLANYZQSO-UHFFFAOYSA-N	299.308	4.055	0	40	CIAB	
Cc1ccnc(Nc2ccccc2C(F)(F)F)c1	199719730	XYDGLKZQXARIQI-UHFFFAOYSA-N	252.239	4.152	0	40	CIAB	
CCCOC(=O)c1ccc(N[C@H](C)c2ccccc2)c(N)c1	225412707	OSOGDBOGVMQWBA-CYBMUJFWSA-N	298.386	4.009	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H](C)c2ccc(C)cc2C)nc1	225478974	IGFMRBQSRYCIGD-AWEZNQCLSA-N	299.443	4.054	0	40	CIAB	
Cc1cccc(C)c1NC(=O)Cc1ccc(Cl)cc1F	225768075	NAQGRZDFRMHPFV-UHFFFAOYSA-N	291.753	4.277	0	40	CIAB	
CC(C)c1ccccc1C(=O)COCc1ccccc1	382676652	URUDFNCQTHAIOB-UHFFFAOYSA-N	268.356	4.210	0	40	CIAB	
COc1cc2c(-c3ccccc3)c(C)oc2cc1C=O	506442	QDELYQWIZDKRMY-UHFFFAOYSA-N	266.296	4.229	0	40	CIAB	
CCOc1cccc(=NC2CCCCC2)c2c(C)[nH]c(C)c12	510086	ISXHWTQLCXWFLO-UHFFFAOYSA-N	298.430	4.417	0	40	CIAB	
CC(C)c1ccccc1NC(=O)c1ccc(N(C)C)cc1	834252	LKKVNVSKSREKQF-UHFFFAOYSA-N	282.387	4.128	0	40	CIAB	
CCOc1c(-c2ccco2)oc2ccc(CC)cc2c1=O	1987812	SLQXPASUPUCOFR-UHFFFAOYSA-N	284.311	4.014	0	40	CIAB	
Cc1cc(-c2csc(NCc3ccccc3)n2)c(C)n1C	3350630	RNVAXBOUQKNWDG-UHFFFAOYSA-N	297.427	4.378	0	40	CIAB	
c1ccc2c(c1)oc1c(NC3CCCCC3)ncnc12	3669690	ARZXJZAPJSAZFO-UHFFFAOYSA-N	267.332	4.121	0	40	CIAB	
C[C@H](C(=O)c1cn(C)c2ccccc12)c1ccccc1	4608327	VEIITQLYGRUVNH-ZDUSSCGKSA-N	263.340	4.165	0	40	CIAB	
CC(=O)O[C@]1(C)CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@H]3C	4705577	HQKQRXZEXPXXIG-UMCUTINXSA-N	264.409	4.181	0	40	CIAB	in-man
CN(C)CC/C=C1\c2ccccc2CN(C)c2ccccc21	5011237	YFFIQHDMUUCCJP-LDADJPATSA-N	292.426	4.020	0	40	CIAB	
CCc1ccc(NC(=O)CSCc2ccc(C)cc2)cc1	5464098	KIMKCEVKKGQEKL-UHFFFAOYSA-N	299.439	4.429	0	40	CIAB	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccccc1	5558183	UVVPCPBJRAQIAH-DHZHZOJOSA-N	291.272	4.357	0	40	CIAB	
Clc1ccc(CNc2cccnc2)c(Cl)c1	8699765	VLTPTNYESAZLJO-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=O)/C=C/c2ccc(F)cc2)c1	14573703	SMGMWPCOVUSPPO-KUCQQTCKSA-N	297.373	4.333	0	40	CIAB	
Cc1ccc(F)c(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1	15625800	WBTJJVUIDJAQAI-UHFFFAOYSA-N	296.345	4.485	0	40	CIAB	
O=C(N[C@H]1CCSc2ccc(F)cc21)C1CCCCC1	16110215	ORBURFIMBYUQSD-AWEZNQCLSA-N	293.407	4.059	0	40	CIAB	
Cc1cccc(NC2CCN(Cc3ccccc3)CC2)c1	19877061	SXKIHDACNICWFE-UHFFFAOYSA-N	280.415	4.072	0	40	CIAB	
Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)c(Cl)c1	22124497	DZTJTNAJBJSZCZ-UHFFFAOYSA-N	278.142	4.119	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(N3CCCC3)cc2)cc1C	36139672	JIQQVRUILUTNCP-UHFFFAOYSA-N	294.398	4.156	0	40	CIAB	
Sc1ncc(Cc2ccc(Cl)c(Cl)c2)s1	36636069	YYQJWAFIPMNQAI-UHFFFAOYSA-N	276.213	4.329	0	40	CIAB	
CCC[C@H](C)C(=O)c1ccc(Br)s1	40235974	AXIRMYYMTYOPKT-ZETCQYMHSA-N	261.184	4.130	0	40	CIAB	
O[C@H](c1cccc(Cl)c1)c1cccc(Br)c1	41498526	OYAXBKJQKAGKPW-ZDUSSCGKSA-N	297.579	4.184	0	40	CIAB	
Cc1ccc(C)c(C[S@](=O)Cc2ccc(Cl)cc2)c1	58168069	GIYPMHZLCGAOTF-IBGZPJMESA-N	292.831	4.406	0	40	CIAB	
FC(F)Oc1ccccc1NCCCOc1ccccc1	58798752	PPUWXCAWFSORHB-UHFFFAOYSA-N	293.313	4.169	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1ccc2[nH]ccc2c1	72221756	YRANYKOMDPMQSS-QGZVFWFLSA-N	256.393	4.495	0	40	CIAB	
C[C@@H]1C[C@@H](Sc2ccc(-c3ccccc3)cc2)C(=O)O1	77249878	CSFQJDPQWNQOAR-MLGOLLRUSA-N	284.380	4.150	0	40	CIAB	
Cc1cnc([C@@H](NCc2cccc3[nH]ccc23)C2CC2)s1	96429080	YWLRKDMACPCMMA-INIZCTEOSA-N	297.427	4.174	0	40	CIAB	
C[C@@]12CC3CC(C(=O)Nc4cccnc4)(C1)C[C@@](C)(C3)C2	100798096	QQFVJRHZQXSBFK-KHCOKFHASA-N	284.403	4.017	0	40	CIAB	
O=C(O)[C@@H](Cc1cccc(Cl)c1)Sc1ccccc1	225059877	MOHXSANETXEYEF-CQSZACIVSA-N	292.787	4.128	0	40	CIAB	
CCCOC(=O)c1cc(N)ccc1Nc1cccc(C)c1C	225463846	MGLWLBCRFFOCAF-UHFFFAOYSA-N	298.386	4.196	0	40	CIAB	
O=C(NCCC1=CCCCC1)c1ccc(Cl)cc1F	225749093	CJLXOFRERFSTOL-UHFFFAOYSA-N	281.758	4.099	0	40	CIAB	
Cc1ccc(CC(=O)N[C@H](C)c2ccc(C)cc2C)c(C)c1	225775874	DKBQZAUIRVFZEF-QGZVFWFLSA-N	295.426	4.340	0	40	CIAB	
C[C@H](Cl)C(=O)c1ccc(C(F)(F)F)cc1Cl	309147861	BZXXLLOJRBFZDZ-YFKPBYRVSA-N	271.065	4.169	0	40	CIAB	
CC(C)(C)c1cccc(C(=O)Cc2cccs2)c1	575357561	LDWVZOYEZOOWGL-UHFFFAOYSA-N	258.386	4.471	0	40	CIAB	
CCc1nc(-c2cc(C)ccc2OC(C)C)ccc1C(=O)O	585265201	IQKWZDAHYSTTNO-UHFFFAOYSA-N	299.370	4.105	0	40	CIAB	
Cc1cccc(NC(=O)N2CC[C@@H](c3ccsc3)C2)c1	670754379	UBGLZHIZLGIHAO-CYBMUJFWSA-N	286.400	4.078	0	40	CIAB	
Cc1ccc2c(NC(=O)OC(C)(C)C)cccc2c1	1857794471	IZOORXXLHAPTTD-UHFFFAOYSA-N	257.333	4.495	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1	64862	OAHNOTUZBZPMCU-SNVBAGLBSA-N	294.181	4.484	0	40	CIAB	
COc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1	362125	BYMCYKLCFBEJPT-UHFFFAOYSA-N	284.355	4.346	0	40	CIAB	
COc1ccc(-c2ccc(Br)s2)cc1	480787	JERXMXIBBDYMDR-UHFFFAOYSA-N	269.163	4.186	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc(C)c2C)c(C)c1	557886	NTXNKSVEAAFFED-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
Sc1nc(-c2ccccc2Cl)nc2ccccc12	3887491	MEJJMAINUWVBEV-UHFFFAOYSA-N	272.760	4.239	0	40	CIAB	
Cc1ccc(C(=O)c2cccc(Br)c2)cc1C	4241665	OXXRWJCBXMOMTC-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
Cc1ccccc1C(O)(c1ccccc1)c1ccccc1	4683125	RCHCPDVJDGLJNS-UHFFFAOYSA-N	274.363	4.279	0	40	CIAB	
CCc1ccc(/C=C\c2ccc(O)c3ccccc23)[n+](C)c1	5049317	GBMPHTAVCMDZKU-UHFFFAOYSA-O	290.386	4.103	0	40	CIAB	
O=C1CCCC(=O)N1C1CCCCCCCCCCC1	5382513	BBJLVSCRVLGAFE-UHFFFAOYSA-N	279.424	4.199	0	40	CIAB	
COc1ccc2ccccc2c1[C@@H]1OC(=O)c2ccccc21	5808121	DOROWQYWMLHPJX-GOSISDBHSA-N	290.318	4.108	0	40	CIAB	
CCOC(=O)c1cc2c(nc1C)c(C)cc1c(C)c(C)[nH]c12	5958282	MOUYDXBVYUQDHF-UHFFFAOYSA-N	296.370	4.126	0	40	CIAB	
CN[C@H](Cc1ccccc1)c1c(OC)ccc2ccccc12	6481895	ZFPNFXWMHYYPDA-GOSISDBHSA-N	291.394	4.352	0	40	CIAB	
Cc1ccc(C)c(NC(=S)NCCCc2ccccc2)c1	6965104	CSOOCTGEXOIBLX-UHFFFAOYSA-N	298.455	4.223	0	40	CIAB	
O=C(/C=C/c1ccccc1)c1ccc(F)cc1Cl	7332460	AJBOTOZKVMMTMQ-RMKNXTFCSA-N	260.695	4.375	0	40	CIAB	
Cc1nc2c(C)ccc(C)c2c(O)c1CN1CCC(C)CC1	8717477	GOOQMSFTOAWULO-UHFFFAOYSA-N	298.430	4.098	0	40	CIAB	
Cc1ccc(-c2cc(C(=O)Nc3cccc(C)c3)on2)cc1	8868426	UTCCZPAPLQMWEM-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Cc1cc(C)c(NC(=O)CCc2ccco2)c(Cl)c1	9217352	UFHMXPPGRYQXNA-UHFFFAOYSA-N	277.751	4.121	0	40	CIAB	
Cc1cc2occ(CC(=O)N(C)c3ccccc3)c2cc1C	12459078	NJHHRPZEIOHYKS-UHFFFAOYSA-N	293.366	4.255	0	40	CIAB	
Cc1cc(NC(=O)c2sc3ccccc3c2Cl)on1	13596717	KPLWFFBSLGHXEH-UHFFFAOYSA-N	292.747	4.103	0	40	CIAB	
Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2sccc2C)c1	16411743	GDYLYLIVBLSSDV-NTEUORMPSA-N	296.395	4.219	0	40	CIAB	
C[C@@H](NCc1ccccn1)c1ccc(Cl)cc1Cl	19957475	HZPSIVFAYQWQLP-SNVBAGLBSA-N	281.186	4.239	0	40	CIAB	
O=Cc1c(Cl)ccc(-c2ccccc2)c1Cl	32003352	NWLFRCUGHJYJRO-UHFFFAOYSA-N	251.112	4.473	0	40	CIAB	
C[C@@H](NC(=O)c1ccc2cc[nH]c2c1)c1ccc(Cl)cc1	32479697	FWRQWDGAXWJTTL-LLVKDONJSA-N	298.773	4.312	0	40	CIAB	
CCn1c2ccccc2c2cc(Nc3ncccn3)ccc21	32667846	OKVJLKPFJGYGJK-UHFFFAOYSA-N	288.354	4.348	0	40	CIAB	
CCc1ccc(-c2nc(CN3CCCCC3)ccc2O)cc1	36370213	SSSUZISBRNRGNL-UHFFFAOYSA-N	296.414	4.003	0	40	CIAB	
Cc1cccc(CCC(=O)c2cc(C)ccc2C)c1	43211966	NAKXEIZZHJUNOM-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
C=C1C[C@H]2[C@@H](CC[C@@]3(C)C(=O)CC[C@H]23)[C@]2(C)C=CC(=O)C=C12	44699559	BFYIZQONLCFLEV-DSVUEQLOSA-N	296.410	4.030	0	40	CIAB	
CC(C)(C)c1n[nH]c(N)c1-c1ccc(Cl)c(Cl)c1	50039400	YWHSRYANRREMDX-UHFFFAOYSA-N	284.190	4.263	0	40	CIAB	
C[C@H](NCc1cncs1)c1ccc(Cl)cc1Cl	54769988	IOCLHGLLGOPFRZ-QMMMGPOBSA-N	287.215	4.301	0	40	CIAB	
CC(C)(C)c1nc(CN2CCC[C@@H]2c2ccc[nH]2)cs1	69488047	DGIGWIOAMIYWRG-CQSZACIVSA-N	289.448	4.106	0	40	CIAB	
COc1ncc([C@@H]2CCCCN2Cc2ccccc2)cc1C	72217747	SSTLERMLLGQQQM-SFHVURJKSA-N	296.414	4.126	0	40	CIAB	
CCC1(C(=O)N[C@@H](C)CC(C)(C)c2ccccc2)CCC1	75107017	TWRCSMSUMYJSHA-HNNXBMFYSA-N	287.447	4.439	0	40	CIAB	
CC[C@H](Cc1ccccc1)N(C)C(=O)c1ccc(C)c(F)c1	76040935	PLCLSYPBWLETEM-QGZVFWFLSA-N	299.389	4.227	0	40	CIAB	
CCC1CCC(N(C(=O)[C@H]2CC=CCC2)C2CC2)CC1	84735450	LOSJVLSZGQTIRC-PCKAHOCUSA-N	275.436	4.303	0	40	CIAB	
CC1(C)CCSc2ccc(Br)cc21	85221711	FLNJCJQFSGXLIR-UHFFFAOYSA-N	257.196	4.223	0	40	CIAB	
Fc1cccc(SCc2c(F)cccc2F)c1	95733224	WNDBDKHNAJQJDG-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
O=Cc1cc(Cl)ccc1OCc1cc(F)cc(F)c1	95738889	ZBLGDYMKUQOHFX-UHFFFAOYSA-N	282.673	4.010	0	40	CIAB	
CCCCN(CC)c1ccc(Br)c(F)c1	95915894	WSVJKVFDDBWUBU-UHFFFAOYSA-N	274.177	4.215	0	40	CIAB	
Cc1ccc(Cl)c(C(=O)C(F)(F)C(F)(F)F)c1	394619845	LRNWFNTVUOXDNA-UHFFFAOYSA-N	272.600	4.029	0	40	CIAB	
Cn1cc(-c2csc(=N)[nH]2)c2ccc(C(C)(C)C)cc21	408712477	PKCDUPCMSMOOMD-UHFFFAOYSA-N	285.416	4.012	0	40	CIAB	
O=C(c1ccc(C(F)(F)F)cc1)C1CCCCC1	2514420	DPCFQJYEUCIZHF-UHFFFAOYSA-N	256.267	4.468	0	40	CIAB	
CC[C@@H](C(=O)N(CC)c1ccccc1)c1ccccc1	2795066	SGWNKAMYBLCHTC-QGZVFWFLSA-N	267.372	4.233	0	40	CIAB	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC(=O)C[C@@H]12	4758551	HPGVUTVMDZKEBU-PMBYUEKTSA-N	288.431	4.167	0	40	CIAB	biogenic
Cc1ccc([C@H]2C[C@H]2C(=O)c2ccc(F)cc2)cc1	5617854	BCWKXUBOCGYCNB-HZPDHXFCSA-N	254.304	4.121	0	40	CIAB	
CN(Cc1cccs1)C(=O)c1ccc2ccccc2c1	5674529	IIDDMVNLIRSZKJ-UHFFFAOYSA-N	281.380	4.174	0	40	CIAB	
Cc1ccc(C)c(C(=O)N[C@@H]2CCCc3ccccc32)c1	6232031	XRCOIQRQLHTEEV-GOSISDBHSA-N	279.383	4.111	0	40	CIAB	
Cc1cc(C)cc(NC(=S)N[C@H](C)c2ccccc2)c1	7522367	CTNBJXBEJXFEOA-CQSZACIVSA-N	284.428	4.351	0	40	CIAB	
CSc1cccc(Nc2ncnc3sccc23)c1	8056174	QQJFRBHIXRNDRF-UHFFFAOYSA-N	273.386	4.157	0	40	CIAB	
O=C(Nc1ccc2c(c1)-c1ccccc1C2)c1ccco1	8880179	BXRKSANAWHEJCC-UHFFFAOYSA-N	275.307	4.103	0	40	CIAB	
CCc1ccc(CC(=O)Nc2cccc(C)c2C)cc1	10812441	PZTLBNLEVAOYHD-UHFFFAOYSA-N	267.372	4.047	0	40	CIAB	
CCCOc1ccccc1C(=O)Nc1ccc(OCC)cc1	14036478	GYPKLQUBBKGZMV-UHFFFAOYSA-N	299.370	4.126	0	40	CIAB	
O=C(N[C@H]1CCSc2c(F)cccc21)C1CCCCC1	15590202	RGABPYACWFTPKR-AWEZNQCLSA-N	293.407	4.059	0	40	CIAB	
N[C@@H](c1cccs1)c1ccc(Cl)cc1Cl	19842072	XYZWYYKCNFRYHD-LLVKDONJSA-N	258.173	4.103	0	40	CIAB	
CCOc1ccccc1CNc1ccc(C)cc1C	21014019	CKMXCSPUHMEXSV-UHFFFAOYSA-N	255.361	4.314	0	40	CIAB	
C[C@@H](NC(=O)CCc1cccs1)c1ccccc1Cl	23224422	JFEJHPNYTGPWFV-LLVKDONJSA-N	293.819	4.212	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=O)CCc2ccc(F)cc2)c1	24959626	UGWCMMIHSUBLCD-OAHLLOKOSA-N	299.389	4.253	0	40	CIAB	
CC(C)=CC(=O)N[C@H](c1cccs1)C1CCCC1	32398275	PFOYBRSUFRVAAM-HNNXBMFYSA-N	263.406	4.062	0	40	CIAB	
CCN(C(=O)Nc1cccc(C)c1)C1CCCCC1	32686457	JWIBLYVJALURAE-UHFFFAOYSA-N	260.381	4.182	0	40	CIAB	
CCc1ccc(OCc2nc(-c3ccc(F)cc3)no2)cc1	35672112	FZZUMMHHAZEIAG-UHFFFAOYSA-N	298.317	4.017	0	40	CIAB	
CCC(CC)[C@@H](NC(=O)NC1CCCC1)c1ccccc1	36395586	VCWHWHBXBVXFQP-QGZVFWFLSA-N	288.435	4.406	0	40	CIAB	
Cc1cccc(C(=O)c2c[nH]c3cc(Cl)ccc23)c1	37367952	ATZMOVJYTANIPZ-UHFFFAOYSA-N	269.731	4.361	0	40	CIAB	
Cc1ccc(CN(C)C(=O)[C@@H](C)Sc2ccccc2)cc1	45675818	YJMQCVMBPCGFCU-OAHLLOKOSA-N	299.439	4.134	0	40	CIAB	
Cc1cc(C(=O)C2CCCC2)ccc1Br	49858729	DXUFYDOVMTXJPG-UHFFFAOYSA-N	267.166	4.130	0	40	CIAB	
Fc1ccc(COc2ccccc2Br)c(F)c1	50884903	ZBKDLUFEEHSNPO-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
C[C@H](c1ccccn1)N(C)Cc1ccc(C(F)(F)F)cc1	95955080	DFNXLZMWDLHDNP-GFCCVEGCSA-N	294.320	4.293	0	40	CIAB	
C[C@@H](CCc1cccn1C)NC1CCCCCCC1	95968611	GOQOXDYVPACOHU-HNNXBMFYSA-N	262.441	4.049	0	40	CIAB	
C[C@H]1CCC[C@@H]([C@H]2C[C@H]3C[C@H]2[C@H](C)C3(C)C)[C@H]1O	100770284	DKDJZSWJGXMOQI-JYEQOZCXSA-N	250.426	4.102	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1ccc(Cl)cc1F	225116242	OWRLIEOLPXOQHM-NSHDSACASA-N	285.790	4.425	0	40	CIAB	
FC(F)c1cccc(CN[C@@H]2CCCC23CCOCC3)c1	225726593	IKRDMHQIMZBDNV-OAHLLOKOSA-N	295.373	4.063	0	40	CIAB	
COc1cccc(NC(=O)N[C@H](C)c2ccc(C)c(C)c2)c1	225763811	LUKSTCCLBGLQMR-CQSZACIVSA-N	298.386	4.195	0	40	CIAB	
Nc1ccc([C@@H](O)c2ccc3c(c2)oc2ccccc23)cc1	226296923	OQAOLEBUEZMPDK-LJQANCHMSA-N	289.334	4.250	0	40	CIAB	
COc1ccc(C(F)(F)F)cc1C(=O)C1CCCC1	575361360	YGPHBBQEJJJZAM-UHFFFAOYSA-N	272.266	4.087	0	40	CIAB	
O=C(c1sc2ccccc2c1Cl)n1cc(Cl)cn1	52744	SHKXJLZNBJXYOE-UHFFFAOYSA-N	297.166	4.093	0	40	CIAB	
CCOC(=O)c1ccc(N2Cc3cc(C)c(C)cc3C2)cc1	559662	PCQNWFKYTDVERI-UHFFFAOYSA-N	295.382	4.000	0	40	CIAB	
CC[C@H]1CCCCN1C(=S)Nc1cccc(Cl)c1	2647075	WQRGTYOBMJGCRI-ZDUSSCGKSA-N	282.840	4.301	0	40	CIAB	
COc1ccccc1NC(=S)Nc1ccc(C)cc1C	3180446	WLOMUPOHZZBUPR-UHFFFAOYSA-N	286.400	4.121	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1C	3548290	ZDMMVXHWBKXBJU-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CC[C@H](C)N1C(=O)S/C(=C/c2cccc(Cl)c2)C1=O	4648613	LEAKGKQTXFILOT-KWINOFQJSA-N	295.791	4.175	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)CSCc1ccccc1	6310785	JMUMFWZQGDNGRS-HNNXBMFYSA-N	293.476	4.252	0	40	CIAB	
S=C(Nc1ccccc1)N[C@H]1CCCc2ccccc21	6616059	MWZBOONXKHELLN-INIZCTEOSA-N	282.412	4.051	0	40	CIAB	
Cc1ccc(OCCn2c(C)nc3cc(C)c(C)cc32)cc1	7542442	YXVFBSRVVVDXSA-UHFFFAOYSA-N	294.398	4.349	0	40	CIAB	
CCCc1nnc(SCc2ccccc2Cl)n1CC	7605128	FVBUISOMYSETAY-UHFFFAOYSA-N	295.839	4.196	0	40	CIAB	
CC(C)c1ccc(C[n+]2ccc3ccccc3c2)cc1	7714864	XISLNJYEBQGYBD-UHFFFAOYSA-N	262.376	4.299	0	40	CIAB	
C[C@H](NC(=O)c1cc(Cl)sc1Cl)c1ccco1	10109645	QLWIFIROBHZFAG-LURJTMIESA-N	290.171	4.139	0	40	CIAB	
N[C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	11604174	CNGJATYAZKMMIN-AWEZNQCLSA-N	266.171	4.236	0	40	CIAB	
c1ccc(C(Nc2cccnc2)c2ccccc2)cc1	12921689	KALZXZXWVYADFD-UHFFFAOYSA-N	260.340	4.283	0	40	CIAB	
C[C@H](Oc1ccc2ccccc2c1)C(=O)NC1CCCCC1	13688982	AZPPBQNDMCHISF-AWEZNQCLSA-N	297.398	4.056	0	40	CIAB	
CCOc1ccccc1NC(=S)Nc1ccc(C)cc1	13788565	CVDDDUHJPKGTIF-UHFFFAOYSA-N	286.400	4.203	0	40	CIAB	
CC(C)=C[C@H]1[C@H](C(=O)Nc2cc(C)ccc2C)C1(C)C	16467355	YILBPCRIKHDTKH-GOEBONIOSA-N	271.404	4.480	0	40	CIAB	
Cc1cc([C@@H](C)NCc2cccc(F)c2)c(C)s1	20473275	LYMMQMFBIOQMEO-LLVKDONJSA-N	263.381	4.355	0	40	CIAB	
O=C(Oc1ccc(-c2ccc(O)cc2)cc1)c1ccccc1	35585902	MEPRWAZFCWRZFF-UHFFFAOYSA-N	290.318	4.278	0	40	CIAB	
C[C@@H]1Oc2c(C(=O)NC3CCCCCC3)cccc2[C@H]1C	40009545	UGZUGSOCFMDAFO-STQMWFEESA-N	287.403	4.024	0	40	CIAB	
CCCCC[C@H](C)NC(=O)NCCSc1ccccc1	71793379	QFPJHNHDFDVBJT-AWEZNQCLSA-N	294.464	4.047	0	40	CIAB	
Cc1cc(CSCc2ccc(Cl)s2)no1	72277330	OFGDSHHOTGOYFI-UHFFFAOYSA-N	259.783	4.131	0	40	CIAB	
Clc1ccc(-c2nc3cc(Cl)cnc3o2)cc1	74328650	PCKHPZDHNNUGKN-UHFFFAOYSA-N	265.099	4.197	0	40	CIAB	
Cc1ccc(Br)cc1C(=O)Nc1ccccc1	87742787	FBIJNAIPFFPWIP-UHFFFAOYSA-N	290.160	4.010	0	40	CIAB	
COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C	90413264	FONITQGJROZTTK-UHFFFAOYSA-N	258.161	4.041	0	40	CIAB	
O=C(CCc1cccc2ccccc12)NCC1CCCCC1	224940706	PADGPSQRYKWMMK-UHFFFAOYSA-N	295.426	4.469	0	40	CIAB	
Oc1ccc(OC(F)(F)F)c2scc(Cl)c12	228928060	ILLJKBOFKIMGEE-UHFFFAOYSA-N	268.643	4.159	0	40	CIAB	
COc1ccccc1Nc1nc(-c2ccc(O)cc2)cs1	573283	KORHOESRCRWCEL-UHFFFAOYSA-N	298.367	4.268	0	40	CIAB	
Cc1ccnc(SCc2cccc3ccccc23)n1	574229	UAEXUGOPNXYKDM-UHFFFAOYSA-N	266.369	4.231	0	40	CIAB	
C[C@H](N)[C@@H](Cc1ccccc1)c1ccc(Cl)cc1	1848514	BJVISMPDLLIJQS-BLLLJJGKSA-N	259.780	4.014	0	40	CIAB	
CN(C)CCCOC1(Cc2ccccc2)CCCCCC1	1999382	FYJJXENSONZJRG-UHFFFAOYSA-N	289.463	4.290	0	40	CIAB	in-man
O=C(CCc1ccccc1)c1cc(F)cc(Cl)c1	2516344	LUIOAWBHUYWQKQ-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
O=C(CCc1ccc(F)cc1)c1cc(F)cc(Cl)c1	2517404	NQYWTYDWFNFZHE-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
Cc1cccc(CCC(=O)c2ccccc2F)c1C	2517450	VLECTHAPMDCAGO-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
CC(C)[C@@H]1O[C@@H](/C=C\c2ccccc2)OCC1(C)C	4783520	XFPWGDOQIRBMFK-PTVNLRSFSA-N	260.377	4.124	0	40	CIAB	in-vitro
CCCCCOC(=O)N1CCCC[C@H]1CCCC	4901247	CEFLDNGXNXYTAF-CQSZACIVSA-N	255.402	4.358	0	40	CIAB	
O=C(Nc1ccc2c(c1)CCC2)C12CC3CC(CC(C3)C1)C2	5611150	HEZQEUVZJBCOLU-UHFFFAOYSA-N	295.426	4.330	0	40	CIAB	
CCOc1ccc(OCC)c(NC(=O)c2cccc(C)c2)c1	5673340	LRZVDFPDNSNAHF-UHFFFAOYSA-N	299.370	4.045	0	40	CIAB	
NC[C@H](c1c(F)cccc1Cl)c1c[nH]c2ccccc12	6645707	FMWRUNBSHPPKHP-NSHDSACASA-N	288.753	4.051	0	40	CIAB	
c1ccc(-c2nnc(CC34CC5CC(CC(C5)C3)C4)o2)cc1	6927904	LMYPUDFHSCONKD-UHFFFAOYSA-N	294.398	4.496	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1Cc1nc2ccccc2s1	7114850	KYDNRNBEYUTDKV-GFCCVEGCSA-N	280.396	4.248	0	40	CIAB	
O=C(c1ccc(Cl)cc1)N1CCC[C@@H]1c1ccccc1	9894911	KGDOXFSVLLRQIL-MRXNPFEDSA-N	285.774	4.317	0	40	CIAB	
O=C(NC1CCCC1)c1ccccc1Nc1ccccc1	12597021	LEJWUBZWNSIGQK-UHFFFAOYSA-N	280.371	4.103	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1C(=O)c1c(Cl)cccc1Cl	17009554	GHDFKMRZRKNHQM-AOOOYVTPSA-N	286.202	4.397	0	40	CIAB	
COc1ccc(CNc2cc(C)cc(C)c2)cc1F	36923680	CRBPDZAZHSKALD-UHFFFAOYSA-N	259.324	4.063	0	40	CIAB	
CC(C)(C)c1ccc(COCC[C@@H]2CCCCN2)cc1	42772023	JGIVDEKJOKVHKK-KRWDZBQOSA-N	275.436	4.033	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=O)Nc1ccc(F)c(F)c1	48325439	XSEYRCIBILCJFS-NSHDSACASA-N	290.313	4.156	0	40	CIAB	
O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1nccs1	59477549	GNVXFPHQRBKHCC-VQHVLOKHSA-N	296.351	4.055	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(OC(C)C)cc2)c(C)c1	61961077	YLKJKTKTVKYFMK-UHFFFAOYSA-N	283.371	4.343	0	40	CIAB	
CCCCSc1cccc(C(=O)C(F)(F)F)c1	95731498	QJODXEOZFXSAMZ-UHFFFAOYSA-N	262.296	4.324	0	40	CIAB	
COc1ccc2cc(C(=O)COc3ccccc3)ccc2c1	95917127	LBGKNQJJSXFNIK-UHFFFAOYSA-N	292.334	4.110	0	40	CIAB	
O=C(O)[C@@H](Cc1ccc(Cl)cc1)Sc1ccccc1	199894427	ZLFDCBIODVIPAO-CQSZACIVSA-N	292.787	4.128	0	40	CIAB	
Cc1ccc(C)c(CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)c1	219276916	YSFFUVMWMFZGMN-KRWDZBQOSA-N	295.426	4.340	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)Cc1ccc(CC)cc1	225117812	QVDVNWQZAKGRCG-INIZCTEOSA-N	275.436	4.124	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cccc(Cl)c2C)c(C)c1	225763292	XCQPUCAFBCMMMB-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
CN1Cc2cc(Cl)sc2C2(CCCCC2)C1	239563087	VBNBWIARODZATJ-UHFFFAOYSA-N	255.814	4.049	0	40	CIAB	
Cc1cc(N2CCc3ccccc3C2)nc2ccccc12	63785	UXWASMUQYXXRNX-UHFFFAOYSA-N	274.367	4.106	0	40	CIAB	
Cc1cccc(C(=O)CCc2cc(F)c(F)c(F)c2)c1	2517837	ATRPSUWQNWPDOU-UHFFFAOYSA-N	278.273	4.228	0	40	CIAB	
c1ccc(CNCCC23CC4CC(CC(C4)C2)C3)cc1	4644894	ZQJIJVIRZISQJK-UHFFFAOYSA-N	269.432	4.383	0	40	CIAB	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=S)Nc1ccccc1	4957391	XCAWOSGWRVANRL-VNQPRFMTSA-N	290.476	4.434	0	40	CIAB	
CCc1ccccc1NC(=O)Nc1c[nH]c2ccccc12	5299930	VEIVRIYUBIFCPO-UHFFFAOYSA-N	279.343	4.374	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2cc3ccccc3o2)cc1F	7116447	DGPRRPKVXMEWKH-LBPRGKRZSA-N	297.329	4.371	0	40	CIAB	
CC(C)c1cccc(NC(=O)c2ccc[nH]c2=S)c1	12982155	PWNABZXVEXJBLM-UHFFFAOYSA-N	272.373	4.120	0	40	CIAB	
C[C@@H](Sc1nnc(-c2ccc[nH]2)o1)c1ccc(F)cc1	14108810	XHXLHWBHMFYPDJ-SECBINFHSA-N	289.335	4.057	0	40	CIAB	
c1ccc([C@H]2CN(C[C@@H]3CCOC3)CC23CCCCC3)cc1	19370011	ZGWSSYPZWUXYCD-PKOBYXMFSA-N	299.458	4.073	0	40	CIAB	
C/C=C/C=C/C(=O)Nc1ccc(-c2cnc(C3CC3)o2)cc1	25929658	FABDAOGXECQJRP-MQQKCMAXSA-N	294.354	4.290	0	40	CIAB	
Cc1cccc(C)c1Nc1nc2c(Cl)ncnc2s1	26896947	DRBASNCUFMSJAA-UHFFFAOYSA-N	290.779	4.100	0	40	CIAB	
COCOc1c(C(C)(C)C)cc(C=O)cc1C(C)(C)C	36377879	HVHFIECYXPKWOA-UHFFFAOYSA-N	278.392	4.077	0	40	CIAB	
CCCNc1nc(-c2ccc(F)cc2)cc(C(F)F)n1	36613588	LBGVTCYFOMNOLC-UHFFFAOYSA-N	281.281	4.042	0	40	CIAB	
CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1cccc(C)c1	38771472	FJWLJVUWNXCVLW-KRWDZBQOSA-N	297.398	4.408	0	40	CIAB	
Nc1ccc(C(=O)Nc2ccc3ccccc3c2)c(Cl)c1	40309675	XQMFVRBLQBUNIR-UHFFFAOYSA-N	296.757	4.328	0	40	CIAB	
NCc1ccc(-c2nc3c(Cl)cccc3s2)cc1	45920812	JHRHHTNXAQHXJV-UHFFFAOYSA-N	274.776	4.075	0	40	CIAB	
CCc1nc(NC(=O)[C@H](CC)c2ccccc2)sc1C	48804946	XQILFYALVVLOLT-CYBMUJFWSA-N	288.416	4.146	0	40	CIAB	
CC(C)C[C@H](NC(=O)C1CCCC1)c1ccccc1	57463419	UYGAIYPRKCGQRR-INIZCTEOSA-N	259.393	4.080	0	40	CIAB	
Cc1ccc(C[S@@](=O)Cc2ccc(F)cc2Cl)cc1	58168109	ONLONMCZVTYQOB-IBGZPJMESA-N	296.794	4.236	0	40	CIAB	
Fc1cccc(CNC[C@H]2CCCc3ccccc32)c1	70163344	DELBYFNHQKRLCM-MRXNPFEDSA-N	269.363	4.035	0	40	CIAB	
CCCCNc1ncccc1[C@@H]1CCCN1CC(C)C	72213601	WUUWQFHALGLGHW-INIZCTEOSA-N	275.440	4.087	0	40	CIAB	
CCCN1CCC[C@H]1c1ccc(N(C)c2ccccc2)nc1	72214200	YXVALJNULFRFEU-SFHVURJKSA-N	295.430	4.396	0	40	CIAB	
CCc1ccccc1NCc1cc(Cl)c(O)c(OC)c1	76273931	DXPQBJMOHRHORX-UHFFFAOYSA-N	291.778	4.229	0	40	CIAB	
Fc1ccc(S)c(COCC2CCCCC2)c1	95738861	IXCIMZORKFXRLO-UHFFFAOYSA-N	254.370	4.211	0	40	CIAB	
CCc1ccc(NC(=O)Cc2cccc(Cl)c2)cc1	96319298	UMHWQBRMPCGMGM-UHFFFAOYSA-N	273.763	4.084	0	40	CIAB	
Cc1ccc(-c2nn(Cc3ccccc3)c(N)c2C)c(C)c1	199750042	BMRVVSCNALPLAH-UHFFFAOYSA-N	291.398	4.106	0	40	CIAB	
Cc1ccc(C)c(CC(=O)NC(C)(C)CC(C)(C)C)c1	224391446	MQUZEKZYWZCGGF-UHFFFAOYSA-N	275.436	4.177	0	40	CIAB	
CC(C)c1ccc(C[C@H](OCc2ccccc2)C(=O)O)cc1	225047492	CWWAPSXKVZQHHV-SFHVURJKSA-N	298.382	4.023	0	40	CIAB	
CC[C@H]1OC(c2ccc(OC)cc2)=Nc2ccccc21	88508	ARPZULYVQTYRKD-MRXNPFEDSA-N	267.328	4.255	0	40	CIAB	
CC1=CC(C)(C)NC(=S)N1c1ccc(C(C)C)cc1	124974	SSVDTMKVOHYGHD-UHFFFAOYSA-N	274.433	4.187	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccc(C(F)(F)F)cc2)cc1	339278	APVMZGGPSHYZSH-CQSZACIVSA-N	266.262	4.096	0	40	CIAB	
CC(C)CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1	1392376	CJZUSPHKFIQETB-QGZVFWFLSA-N	295.382	4.199	0	40	CIAB	
COc1ccc(-c2nc3ccccc3n2C(C)C)cc1OC	1473074	PABASQCNZLBKTH-UHFFFAOYSA-N	296.370	4.301	0	40	CIAB	
CCN(CC)CCC(=O)c1ccc(Cl)c2ccccc12	1628194	SZXKBNFEHIPHCH-UHFFFAOYSA-N	289.806	4.408	0	40	CIAB	
Cc1ccc(OCc2cccc(Br)c2)cc1	1712761	KRRMBXUMRJBLPC-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	
CCN(CC)CCC(=O)c1ccc(-c2ccccc2)cc1	3153537	RZUNNSSCMREJEY-UHFFFAOYSA-N	281.399	4.268	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2cc3sccc3n2C)c(C)c1	4971121	QBRPHFBZKIUUAK-UHFFFAOYSA-N	298.411	4.417	0	40	CIAB	
O=C(Nc1ccc2c3c(cccc13)CC2)C1CCCCC1	5771090	ITHPNXLVNXZBNU-UHFFFAOYSA-N	279.383	4.457	0	40	CIAB	
Cc1ccccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1	6339572	YLQYQNLAZJOORR-GFCCVEGCSA-N	289.762	4.054	0	40	CIAB	
Cc1ccc(C)c(NC(=O)CCSc2ccccc2)c1	8180697	SJYFVVZZUFMUKV-UHFFFAOYSA-N	285.412	4.424	0	40	CIAB	
Cc1c(C(=O)N[C@H]2CCCC[C@@H]2C)oc2ccccc12	12912012	OJJVRDWVTRQDPI-FZMZJTMJSA-N	271.360	4.050	0	40	CIAB	
Cc1ccc2c(c1)CCCN2C(=O)Nc1ccc(C)c(F)c1	13320336	GPWQMPWFCRXJKE-UHFFFAOYSA-N	298.361	4.427	0	40	CIAB	
Cc1cs/c(=N\c2ccccc2)n1-c1ccccc1	13463969	ZAZFBFUGJVVJQE-MSUUIHNZSA-N	266.369	4.080	0	40	CIAB	
Cc1cc([C@@H]2CCCCCN2Cc2ccc(F)cc2)on1	19120255	FUXYRWYSRJHZGF-INIZCTEOSA-N	288.366	4.239	0	40	CIAB	
COc1ccccc1O[C@@H](C)CNc1cccc(C)c1C	19737965	WBLUGEQHLHAFHZ-AWEZNQCLSA-N	285.387	4.191	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1	20550336	SYPZXIYVPLCLAV-UHFFFAOYSA-N	298.386	4.319	0	40	CIAB	
Cc1cc(C)nc(Oc2ccc(Cl)c(Cl)c2)n1	24993467	KRJPUJGYTFMFAZ-UHFFFAOYSA-N	269.131	4.193	0	40	CIAB	
c1ccc(C2(CNc3nc4ccccc4o3)CCC2)cc1	25454377	QGFIGEVQDXCARY-UHFFFAOYSA-N	278.355	4.362	0	40	CIAB	
CCCc1sc(C(=O)Nc2cc(C)ccn2)cc1CC	27645685	XEUFZUMHOSZRNP-UHFFFAOYSA-N	288.416	4.219	0	40	CIAB	
O=C(Nc1ccc(OC2CCCC2)cc1)c1cccs1	29024612	CQYAMNOQBYLSGC-UHFFFAOYSA-N	287.384	4.322	0	40	CIAB	
CC1=Nc2c(c(O)nn2C2CCCC2)[C@@H](C(C)C)S1	71287503	IFENTVZOUBZIKJ-GFCCVEGCSA-N	279.409	4.198	0	40	CIAB	
Cc1ccc(CN(Cc2cccnc2)Cc2cccs2)o1	72398310	UGKFTCXWAWWEMZ-UHFFFAOYSA-N	298.411	4.247	0	40	CIAB	
CC(C)Sc1ccc([C@H](C)NCc2ccccn2)cc1	78411682	OVSDSUWUJOOZPK-AWEZNQCLSA-N	286.444	4.433	0	40	CIAB	
CCCCCOc1cc(F)cc(Br)c1	84192587	KDNNOSINXLPCRK-UHFFFAOYSA-N	261.134	4.157	0	40	CIAB	
Cc1ccc(C(=O)CC2(CC(=O)O)CCCC2)cc1Cl	95634091	FVIMVPSMBREQMI-UHFFFAOYSA-N	294.778	4.256	0	40	CIAB	
Cc1c(-c2cccc(Cl)c2)nn(Cc2ccccc2)c1N	199750500	BBYAKFJAYNVFHJ-UHFFFAOYSA-N	297.789	4.142	0	40	CIAB	
O[C@H](c1ccc(F)cc1)c1ccc2c(c1)Cc1ccccc1-2	226296776	JYAFSCYYGPIXBO-HXUWFJFHSA-N	290.337	4.479	0	40	CIAB	
CC[C@H](C(=O)OC)N1c2cc(C)ccc2[C@H](C)CC1(C)C	260624837	VMJJWXDTFAWNQG-UKRRQHHQSA-N	289.419	4.039	0	40	CIAB	
O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl	1428	IDKAXRLETRCXKS-UHFFFAOYSA-N	297.137	4.413	0	40	CIAB	investigational
CO[C@@H](c1cccs1)c1c(C)[nH]c2ccccc12	36483	SUIBVCRELRQXIR-HNNXBMFYSA-N	257.358	4.274	0	40	CIAB	
CC(=O)c1c(C(=O)c2ccccc2)sc2ccccc12	339714	ZXYYQGWZNWJDHP-UHFFFAOYSA-N	280.348	4.335	0	40	CIAB	
CC[C@@H]1C=C(c2ccccc2)C=CN=C1N(CC)CC	343281	YFBTWISULVPSAR-OAHLLOKOSA-N	268.404	4.364	0	40	CIAB	
CCC1(O)C[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C1	1582016	IQHJPMRZLRSPJV-RTBURBONSA-N	295.426	4.336	0	40	CIAB	
C[C@H](O)/C(=C/c1ccc(Cl)cc1)c1ccccc1	1665253	XAZWJVIHWPRJLS-IEMQHYRPSA-N	258.748	4.261	0	40	CIAB	
O=C(O)CCCCCC(=O)c1ccc(Cl)cc1Cl	2579926	HHTBNQWFQBSLQX-UHFFFAOYSA-N	289.158	4.211	0	40	CIAB	
C[C@@H]1CCCC[C@@H]1NC(=O)CSc1ccccc1Cl	3380553	BHYVFEVXHVCGFZ-YPMHNXCESA-N	297.851	4.127	0	40	CIAB	
Cc1cccc(NC(=O)/C=C/c2cccc(Cl)c2)c1	5558354	VFNORSYANYXHGE-CMDGGOBGSA-N	271.747	4.300	0	40	CIAB	
CCC[C@H]1O[C@@H](/C=C/c2ccccc2)OC[C@H]1CC	5560833	CKJHSDVFBVXZQX-HLJWWWLNSA-N	260.377	4.268	0	40	CIAB	
Sc1nc(-c2ccccc2)nc2ccc(Cl)cc12	5604426	NKBWDXARFHPOHF-UHFFFAOYSA-N	272.760	4.239	0	40	CIAB	
O=C(c1ccc2ccccc2c1)N1CCCc2ccccc21	6509996	GRGAYZCJQLTRDC-UHFFFAOYSA-N	287.362	4.433	0	40	CIAB	
CCCCc1ccc(Nc2nc(C)c(C(=O)O)s2)cc1	8024616	WNGOLOMATJXTJE-UHFFFAOYSA-N	290.388	4.236	0	40	CIAB	
C[C@H]1CCc2cccc3c2N1c1nc2ccccc2nc1O3	12417866	LOHKDFPAVXLCHE-NSHDSACASA-N	289.338	4.208	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cccc(C)c2C)cc1	13788557	SEQFWZOASMPNRY-UHFFFAOYSA-N	270.401	4.421	0	40	CIAB	
CN(C)c1cccc(Oc2ccc(N)cc2C(F)(F)F)c1	14630231	VCANGTQQNWWSHG-UHFFFAOYSA-N	296.292	4.146	0	40	CIAB	
CNCc1cc(F)ccc1Oc1ccc(F)c(Cl)c1	33976798	HJIWIMXZBPSSTO-UHFFFAOYSA-N	283.705	4.130	0	40	CIAB	
Cc1ccc(CN(C[C@H](O)c2ccccc2)C(C)C)s1	36101189	AFUSJWIZDYDKKX-KRWDZBQOSA-N	289.444	4.001	0	40	CIAB	
Cc1ccc(C)c(-n2ccnc2SCc2ccccn2)c1	40051647	XZJCQYHWQIXPIV-UHFFFAOYSA-N	295.411	4.176	0	40	CIAB	
CCCOc1ccccc1-c1nc2ccccc2[nH]1	40565933	CKCKYKOKDKPDAZ-UHFFFAOYSA-N	252.317	4.019	0	40	CIAB	
COc1c(C)cc(C(=O)c2ccccc2Cl)cc1C	43210139	WRRCCHOQOXCVDM-UHFFFAOYSA-N	274.747	4.196	0	40	CIAB	
Cc1ccc(CCCC(=O)Nc2ccc(Cl)cn2)cc1	48502045	WRHTUHRCSIMPJQ-UHFFFAOYSA-N	288.778	4.005	0	40	CIAB	
CCOc1ccc(NC(=O)Nc2ccc(C)cc2C)cc1	51356006	JYODBDDNQJLAGD-UHFFFAOYSA-N	284.359	4.346	0	40	CIAB	
COC(=O)CCCCC(=O)c1ccc(-c2ccccc2)cc1	59565310	RBVJKSUPWRKXBX-UHFFFAOYSA-N	296.366	4.270	0	40	CIAB	
Cc1ccc(C)c(-c2noc(-c3ccnc(Cl)c3)n2)c1	89262811	GSNBIHFAONZSIH-UHFFFAOYSA-N	285.734	4.069	0	40	CIAB	
Cc1nc2ccc(C(F)(F)F)cc2c(N)c1C(C)C	95534968	ALUWYDLKSFPIJZ-UHFFFAOYSA-N	268.282	4.268	0	40	CIAB	
CC[C@@H]1CC[C@H](C)N1C(=O)CSCc1ccc(C)cc1	95983481	GTCIBXMYNYDPJD-GOEBONIOSA-N	291.460	4.018	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2	103030780	AKVWAUMPLCGVTL-UTUOFQBUSA-N	293.794	4.113	0	40	CIAB	
C[C@H]1c2cccn2CCN1Cc1ccccc1C(F)(F)F	105031202	MOKGQOIYICDRRL-LBPRGKRZSA-N	294.320	4.084	0	40	CIAB	
CCc1ccc2[nH]c(-c3ccccc3)c(CC)c(=O)c2c1	685938606	QJBFNYQNHINDST-UHFFFAOYSA-N	277.367	4.320	0	40	CIAB	
Clc1cnc(NCc2cc(-c3ccoc3)cs2)nc1	1775972697	RLRGKPMILPHRRV-UHFFFAOYSA-N	291.763	4.064	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)/C=C/c2ccccc2)c(C)c1	145648	XDTGECWVKSCXDL-YBHKSSGVSA-N	279.383	4.194	0	40	CIAB	
Cc1cccc(-c2nnc(SCc3ccccc3)n2C)c1	373771	SOUTXKOQJUKDMJ-UHFFFAOYSA-N	295.411	4.083	0	40	CIAB	
Cc1ccccc1[C@@H](CC(=O)O)[C@@H](C)c1ccccc1	1691191	TWGQPRNXJMVQSN-YOEHRIQHSA-N	268.356	4.357	0	40	CIAB	
OC1=N[C@H](c2ccccc2)Nc2sc3c(c21)CCCC3	3186508	JDJVMGBDEPUPBO-AWEZNQCLSA-N	284.384	4.056	0	40	CIAB	
CSc1ccc(Cl)c(C(=O)Nc2ncc(C)s2)c1	3455940	WJMMHNMJOFRJTP-UHFFFAOYSA-N	298.820	4.079	0	40	CIAB	
CCc1ccc(C(=O)c2cccc(Br)c2)cc1	4241690	CNSGNFMHURGGPA-UHFFFAOYSA-N	289.172	4.243	0	40	CIAB	
Cc1ccc2cc(CNc3cccc(C)c3C)c(=O)[nH]c2c1	5026509	BTEYLVBVZSUPEL-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
C[C@@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)c1ccco1	7741592	CETJNKHVOTWVTL-SECBINFHSA-N	298.169	4.006	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1	8494492	UXIIBBMOZMMDNU-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
Cc1ccc(-c2csc3ncnc(NC(C)C)c23)cc1	12614165	FYUVUWHCWJMFSK-UHFFFAOYSA-N	283.400	4.487	0	40	CIAB	
Cc1occc1C(=O)N[C@H](CC(C)C)c1ccccc1	13005586	AWHSZVFWTBTMSJ-MRXNPFEDSA-N	271.360	4.105	0	40	CIAB	
Cc1ccc(NC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1F	13320194	WPDYNKLIBHHFBA-JVLSTEMRSA-N	278.371	4.080	0	40	CIAB	
CCc1ccc(Cl)c(CC)c1NC(=O)[C@@H]1C[C@H]1C	14116669	RUYUDTSHIPSECC-BXKDBHETSA-N	265.784	4.059	0	40	CIAB	
Cc1cc(C)c(NC(=O)Cc2cccc(F)c2)c(Cl)c1	14668697	BLPHTQVRHHQOAU-UHFFFAOYSA-N	291.753	4.277	0	40	CIAB	
CCCc1sc(C(=O)Nc2ccc(C)cn2)cc1CC	27640430	SFDAPKRWZQCIDL-UHFFFAOYSA-N	288.416	4.219	0	40	CIAB	
C[C@H](CCc1ccccc1)Sc1nnc(-c2ccc[nH]2)o1	54915493	ZQIKUMNSOGICPT-GFCCVEGCSA-N	299.399	4.178	0	40	CIAB	
CSc1ccccc1NC(=O)[C@H]1C[C@H]1c1ccccc1C	89689285	PVMRQOXQTJAOOL-GJZGRUSLSA-N	297.423	4.459	0	40	CIAB	
CC(=O)c1c(O)n(Cc2ccc(Cl)cc2)c2ccccc12	96026245	OTKCGELVMPQYPF-UHFFFAOYSA-N	299.757	4.251	0	40	CIAB	
Cc1nn(-c2ccc(Cl)cc2)c(O)c1Cc1ccccc1	100072195	ZZFLWYIKCAPNQE-UHFFFAOYSA-N	298.773	4.131	0	40	CIAB	
Cc1ccc(C23C[C@@H]4C[C@H](CC(CN)(C4)C2)C3)cc1C	100101492	HDLFKUFFYZVAIX-FDCMFXBMSA-N	269.432	4.100	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c(C)c1	223250925	SUWMUEOGSFYWOD-HNNXBMFYSA-N	293.410	4.283	0	40	CIAB	
Cc1cc(C)cc(N2C(=O)CS[C@@H]2c2cccs2)c1	99284	HUZQOJZBFAOJJW-OAHLLOKOSA-N	289.425	4.144	0	40	CIAB	
Nc1cc2c(cc1Cl)-c1ccc(Cl)cc1C2	1730706	JUJFKCZWABNHHO-UHFFFAOYSA-N	250.128	4.147	0	40	CIAB	
CC(C)CC[C@@H](CCN)c1ccc(OC(C)C)cc1	2454416	YVDKWRWCDKEMHM-INIZCTEOSA-N	263.425	4.342	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3ccccc3n2)c(Cl)c1	2630269	AQJOPYPOMVWLLY-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
C[C@@H](Oc1ccc(Cl)cc1Cl)c1ccno1	3017434	BDIZKBDMTMCXLD-SSDOTTSWSA-N	258.104	4.121	0	40	CIAB	
O=C(NC1CCCCCCC1)c1ccc(Cl)cc1	3093814	FUMPWONKZLWOHX-UHFFFAOYSA-N	265.784	4.183	0	40	CIAB	
Cc1cc(NC(=O)c2ccccc2Cl)c2ccccc2n1	3136064	AGGBXAJFEYMMBG-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
Cc1ccc(CNCc2ccc(Br)cc2)cc1	3280841	SRJWNSCVMXPKLC-UHFFFAOYSA-N	290.204	4.047	0	40	CIAB	
CC1=C(C)[C@@]2(C)c3ccccc3[C@]1(C)[C@](C)(O)C2(C)C	4530538	ICSWEESOGYBUGW-IPMKNSEASA-N	270.416	4.343	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)OCO2	6318266	DFCGPQHPPJHBOP-UHFFFAOYSA-N	297.354	4.099	0	40	CIAB	
CCCNC(=S)Nc1cc(Cl)c(Cl)cc1Cl	6938484	DCZBWBJLBIJPSG-UHFFFAOYSA-N	297.638	4.343	0	40	CIAB	
COc1ccccc1CNc1nc(-c2ccccc2)cs1	7843262	LBNIENPKDJVVMG-UHFFFAOYSA-N	296.395	4.431	0	40	CIAB	
Cc1ccc(NC(=O)c2cc3nc(C)ccc3o2)c(C)c1	8793872	JTDMGTBFBPFEDE-UHFFFAOYSA-N	280.327	4.005	0	40	CIAB	
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2[C@@H]3CC=CC[C@@H]3CN21	12657531	PVBRJYQZDMXBMF-FORMXFIPSA-N	278.399	4.052	0	40	CIAB	biogenic
CSc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2C)c1	13320136	OLXOJPLTXHZAIN-BXUZGUMPSA-N	278.421	4.109	0	40	CIAB	
CCCCc1ccc(NC(=O)Nc2ccccn2)cc1	13326541	ZGHHSBLKPXWFFW-UHFFFAOYSA-N	269.348	4.068	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1C	17515660	CDUDSFBZCPQFPY-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2cc(C)oc2C)c(C)c1	32610947	ILZZBHKTVLOBTR-ZDUSSCGKSA-N	271.360	4.004	0	40	CIAB	
Cc1cc(C(=O)Nc2c(C)cccc2C)c(C)s1	32738600	PAWKOHKVBBKKHV-UHFFFAOYSA-N	259.374	4.234	0	40	CIAB	
C[C@@H]1C[C@@H]1c1ccc(CN(C)C(=O)/C=C/c2ccccc2)o1	32970460	ORNBMSGYZXWUMK-LFMAPSLVSA-N	295.382	4.075	0	40	CIAB	
Cc1cc(Br)cc2sc(Cl)nc12	34936098	MIOUEGRJFWZAER-UHFFFAOYSA-N	262.559	4.021	0	40	CIAB	in-vitro
COc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1F	35424051	YGMSJXBACVRDCM-UHFFFAOYSA-N	286.346	4.363	0	40	CIAB	
C[C@H](NC(=O)C(C)(C)C)c1ccc(Cl)c(Cl)c1	36037620	LQVXGOCSSHNEJQ-QMMMGPOBSA-N	274.191	4.217	0	40	CIAB	
Cc1cccc(CNc2ccccc2-n2cccn2)c1C	43313908	YATXWUQTWDZRSE-UHFFFAOYSA-N	277.371	4.101	0	40	CIAB	
Cc1[nH]c2ccccc2c1-c1csc(-c2cnccn2)n1	48367241	QRDBUCHAZZIOCA-UHFFFAOYSA-N	292.367	4.057	0	40	CIAB	
O=C(c1ccccc1Cl)c1c[nH]c2ccc(F)cc12	70533489	AEDVMKGTMBPAFB-UHFFFAOYSA-N	273.694	4.191	0	40	CIAB	
Cc1cccc(-c2nc(-c3ccncc3)cs2)c1	72284277	GBHGIFMDMYWVKW-UHFFFAOYSA-N	252.342	4.181	0	40	CIAB	
Cc1nc(C)c(-c2nnc(S[C@H]3C=CCCC3)o2)s1	84062522	PZZFSAXTLYTAPI-JTQLQIEISA-N	293.417	4.011	0	40	CIAB	
CC[C@@H](C)CN1CCC(C(=O)c2ccc(Cl)cc2)CC1	95410289	XGXWRZDJAAIVPJ-CYBMUJFWSA-N	293.838	4.281	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)c1cc(F)ccc1F	95916554	XBQPTIPSUOIAPG-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Cc1ccc(C[C@H](Sc2ccccc2)C(=O)O)cc1C	225034940	VOVIRWVSLNMPSB-INIZCTEOSA-N	286.396	4.091	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)CCc1ccc(C(C)(C)C)cc1	225203116	QNLRQYOGAOQCHE-CQSZACIVSA-N	275.436	4.077	0	40	CIAB	
CCc1ccc2oc(-c3ccc(NC)cc3)nc2c1	226281098	GPKSDBJAJQRFNG-UHFFFAOYSA-N	252.317	4.099	0	40	CIAB	
CCCN1C(=O)/C(=C\c2ccc(F)cc2)c2ccccc21	409112255	CCKKCRKCSNZJHK-VBKFSLOCSA-N	281.330	4.123	0	40	CIAB	
CC(C)Cc1ccc([C@H](C)C(=O)Nc2ccccn2)cc1	363660	IWWHPNSDJQHYSL-AWEZNQCLSA-N	282.387	4.022	0	40	CIAB	
Cc1cc2cc(CNC(=O)CCC3CCCCC3)ccc2[nH]1	429818	VJAKVYIYLDEFKV-UHFFFAOYSA-N	298.430	4.453	0	40	CIAB	
OC1(C2C=CC=C2)c2ccccc2C=Cc2ccccc21	1708689	PJIPEBBFMCKMJN-UHFFFAOYSA-N	272.347	4.149	0	40	CIAB	
CC[C@H](C)c1cc(CN(C)C)cc([C@@H](C)CC)c1O	1737449	ABNHYWYMPDTOFQ-STQMWFEESA-N	263.425	4.481	0	40	CIAB	
CCCN(CCC)[C@H]1CCc2c(OC)cccc2[C@H]1C	2568236	BTOJYCTUJJHANF-PBHICJAKSA-N	275.436	4.236	0	40	CIAB	
Cc1cccc(NC(=O)Cc2c(F)cccc2Cl)c1C	2652440	QKLOWGYDXXZNLB-UHFFFAOYSA-N	291.753	4.277	0	40	CIAB	
CCOc1ccccc1NC(=O)Nc1c[nH]c2ccccc12	5299946	WVCXZHVCJSEVSL-UHFFFAOYSA-N	295.342	4.211	0	40	CIAB	
O=C(CCCOc1ccccc1)NC1CCCCCCC1	6495994	YQNDKWWVQTUQAF-UHFFFAOYSA-N	289.419	4.075	0	40	CIAB	
Cc1ccccc1CC(=O)Nc1ccc(Cl)c(Cl)c1	7476721	OWQYPJPXZCORDQ-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
C[C@H]1CCCN(C(=O)CCc2ccc(C(C)(C)C)cc2)C1	10541676	PKJNTJICKAHUQG-HNNXBMFYSA-N	287.447	4.175	0	40	CIAB	
c1ccc([C@@H]2CN(Cc3ccccn3)CC23CCCC3)cc1	12337397	DDGHTVWGMHHYEL-IBGZPJMESA-N	292.426	4.241	0	40	CIAB	
ClC1=CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3[C@@H]2C1	12655458	BWKWEYCCHXBCAS-POHZPAGDSA-N	298.817	4.230	0	40	CIAB	
Cc1cc2nc([C@@H](C)Oc3ccccc3)[nH]c2cc1C	16904015	DBRKHODIOIEUFF-CYBMUJFWSA-N	266.344	4.320	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)/C=C\c1ccccc1	17023876	PKTLUZBBQKJBAV-NTMALXAHSA-N	271.747	4.300	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)c1cc(N)ccc1Cl	19427956	INLOYUCVFAUFKN-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CCCNc1ncccc1-c1nc2cc(C)ccc2o1	20218564	MTMKDINKOGOGLV-UHFFFAOYSA-N	267.332	4.020	0	40	CIAB	
C(=C/c1nc2ccccc2o1)\c1cnn(-c2ccccc2)c1	32743584	BAKMBHXIIVCKMQ-ZHACJKMWSA-N	287.322	4.184	0	40	CIAB	
CCOC(=O)c1ccc(-c2ccc(Cl)cc2C)o1	45954241	QZAHNEQMPDLLMW-UHFFFAOYSA-N	264.708	4.085	0	40	CIAB	
CC(C)Oc1ccccc1[C@H](C)NC(=O)C[C@@H]1C=CCC1	48324439	OWHQJSLUHKOPHQ-LSDHHAIUSA-N	287.403	4.007	0	40	CIAB	
O=C1Nc2cc(Cl)ccc2/C1=C/c1cccc2[nH]ccc12	62001644	ZYVFPDFIZOHVME-ZSOIEALJSA-N	294.741	4.314	0	40	CIAB	biogenic
O=C(c1ccc(Cl)c(F)c1)c1cc(F)c(F)cc1F	95916278	YIDNVIILOJZTGM-UHFFFAOYSA-N	288.627	4.127	0	40	CIAB	
Cc1cc(N)c(NCCCc2ccccc2)cc1C1CC1	167239981	MZTGTEKIWXLOCV-UHFFFAOYSA-N	280.415	4.499	0	40	CIAB	
CC(C)[C@H](C)NC(=O)c1ccccc1OCc1ccccc1	225210756	HKXKPAPVKQNGBW-HNNXBMFYSA-N	297.398	4.040	0	40	CIAB	
CC[C@@H](C(=O)c1cc(F)cc(OC)c1)c1ccccc1	382703535	QLXAWVLENKCCGU-MRXNPFEDSA-N	272.319	4.211	0	40	CIAB	
Cc1cc(C(=O)Nc2ccccc2N2CCCCC2)c(C)o1	148152	VCQYLMAIVAFLOZ-UHFFFAOYSA-N	298.386	4.139	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](COC(=O)c2ccccc2)C1(C)C	1663793	RODHYXMEDSEMEX-HUUCEWRRSA-N	258.361	4.082	0	40	CIAB	
COc1ccc(CCC(=O)c2ccc(SC)cc2)cc1	2516554	NRYXTTSVRCBTTO-UHFFFAOYSA-N	286.396	4.233	0	40	CIAB	
CCOc1cc(Sc2ccccc2)c(OCC)cc1N	3108220	WNMPOAOHOUACRF-UHFFFAOYSA-N	289.400	4.217	0	40	CIAB	
CC[C@@H](O)C[C@@H](Nc1ccccc1)c1ccccc1	3157167	KQDPOHGTBMIAQB-IAGOWNOFSA-N	255.361	4.001	0	40	CIAB	
C[C@H](Cc1cccs1)NC(=O)Nc1cccc(Cl)c1	3206312	WYTZPPYIYYIKAR-SNVBAGLBSA-N	294.807	4.154	0	40	CIAB	
CC[C@H]1CN2CCSc3c([nH]c4ccccc34)[C@@]2(C)C1	4064931	OUBVLROWASLLMT-SJKOYZFVSA-N	286.444	4.221	0	40	CIAB	biogenic
CSC1=NC(/C=C/c2ccccc2Cl)=CC(C)(C)N1	5625248	SFXDDKDULSWQFM-CMDGGOBGSA-N	292.835	4.338	0	40	CIAB	
C[C@@H]1CCCC[C@@H]1Nc1ncnc2sc3c(c12)CCC3	6085474	SCVNDHLXBRVXMG-PWSUYJOCSA-N	287.432	4.171	0	40	CIAB	
Cc1nnc(C)c2c(C)n(C3CCCCC3)c(C)c12	6658552	WECFJCGLOBJEKG-UHFFFAOYSA-N	257.381	4.170	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccccc2C)cc1F	7350659	FCTPWSUAIOPDGM-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
CCOC(=O)c1[nH]c2ccc(F)cc2c1-c1ccccc1	8228712	XBBONQKRNZIXTH-UHFFFAOYSA-N	283.302	4.151	0	40	CIAB	
CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CO	8700353	QKFSDLYZZTWMQG-UHFFFAOYSA-N	286.158	4.264	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)CC1CCCC1	8723336	JAMAWRYEYFLZDO-UHFFFAOYSA-N	251.757	4.167	0	40	CIAB	
Nc1ccc2oc(-c3cc(Cl)cc(Cl)c3)nc2c1	19806487	OHJJTRZRAHSPGK-UHFFFAOYSA-N	279.126	4.384	0	40	CIAB	
C[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCCCCC1	20238521	MEXUYASJHPZITQ-LBPRGKRZSA-N	297.851	4.223	0	40	CIAB	
C[C@H]1[C@H](c2ccccc2)O[C@H](c2ccc(Cl)cc2)N1C	33305589	ZUOVESJYKJYWRI-JCURWCKSSA-N	287.790	4.430	0	40	CIAB	
CCOc1cccc(C=O)c1OCc1ccc(Cl)cc1	36986104	RFXKVENZHQLYLQ-UHFFFAOYSA-N	290.746	4.130	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)N[C@@H](C)C(C)C	40098070	XYKSQSPNPMTYML-ZDUSSCGKSA-N	262.397	4.284	0	40	CIAB	
COc1ccc([C@H]2CCCN2Cc2ccccc2)cc1OC	45004359	ZPVYLRUYDMBQAB-QGZVFWFLSA-N	297.398	4.041	0	40	CIAB	
CC[C@@H](Oc1ccc(OC)cc1)c1nc2ccccc2[nH]1	62702344	IEOURPDOMGDUNV-MRXNPFEDSA-N	282.343	4.102	0	40	CIAB	
Cc1ccnc([C@H]2CCCCN2Cc2ccccc2)c1	72211212	WXJYBHIVMVBIPS-GOSISDBHSA-N	266.388	4.117	0	40	CIAB	
CCCN1CCCC[C@@H]1c1cccnc1NCC(C)C	72213272	XTHYGXQYBYZOSC-MRXNPFEDSA-N	275.440	4.087	0	40	CIAB	
CCc1cccc2c(Nc3ccccc3C(=O)O)ccnc12	78401437	UOBLKCLXVURMIE-UHFFFAOYSA-N	292.338	4.239	0	40	CIAB	
Cc1occc1C(=O)N1c2ccccc2CC[C@@H]1C(C)C	84041815	WPOWUUMCGPGDFP-MRXNPFEDSA-N	283.371	4.206	0	40	CIAB	
Cc1cccc(COc2cc(F)ccc2Br)c1	89064200	IVIWHLDUTIXRAE-UHFFFAOYSA-N	295.151	4.476	0	40	CIAB	
COc1cc(C(=O)c2ccc(C(C)C)cc2)ccc1F	95917069	BBUNFYWNKNXQSD-UHFFFAOYSA-N	272.319	4.189	0	40	CIAB	
Cc1ccc(CCC(=O)NC2CCCCCC2)cc1C	96621717	ZWBFNTHFDYBRKY-UHFFFAOYSA-N	273.420	4.075	0	40	CIAB	
CC1=C[C@H](C)[C@@H]2CO[C@H](c3ccc(N(C)C)cc3)[C@@H]1[C@@H]2C	135924639	YCEDBHNMTCHTON-YIBUMMLISA-N	285.431	4.288	0	40	CIAB	
C[C@H]1CC(C)(C)N(C(C)(C)C(=O)O)c2ccc(Cl)cc21	223204919	URFGOVCPEDEZSO-JTQLQIEISA-N	295.810	4.295	0	40	CIAB	
CC1=Nc2ccccc2[C@H](OCc2ccccc2)C1	227148577	XKGGEOLFUOFSMI-QGZVFWFLSA-N	251.329	4.441	0	40	CIAB	
COC(=O)c1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1	575362412	KRXXXSPMSWQRQV-LBPRGKRZSA-N	276.376	4.118	0	40	CIAB	
Cc1cc(Nc2ccccc2)nc(Nc2ccccc2)n1	35899	YVQUWEFMSHGPRA-UHFFFAOYSA-N	276.343	4.272	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1C	362016	PVHSRIIQWKLEJO-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
Cc1ccc(OCCCn2c(C)nc3ccccc32)cc1	2666082	DKAXUISEOJLMKX-UHFFFAOYSA-N	280.371	4.122	0	40	CIAB	
CCC(CC)NC(=O)c1ccc(Oc2ccccc2)cc1	3453830	DMJKDZFJKNFJSH-UHFFFAOYSA-N	283.371	4.397	0	40	CIAB	
Cc1ccc(C)c2sc(NC(=O)c3ccccc3)nc12	4330744	BMJMKQPWYNVIJF-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(C)c(F)c2)cc1F	7351467	XFJBIYBGFRLOKM-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
c1ccc([C@@H]2[C@@H](NCc3cccnc3)[C@@H]3CCCC[C@H]32)cc1	12088977	HLYAFYPWIRHLMP-ZRNYENFQSA-N	292.426	4.144	0	40	CIAB	
O=C(Nc1nc(-c2cccs2)cs1)[C@H]1CC=CCC1	12923154	LQKWJYJPCPYZTC-JTQLQIEISA-N	290.413	4.166	0	40	CIAB	
Cc1onc(C(=O)Nc2ccc(-c3ccccc3)cc2)c1C	13641114	BWJQPOXFTQZJDK-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Fc1cc(Oc2cc(F)c(F)c(F)c2)cc(F)c1F	26893876	MTOBKXCDXASEGN-UHFFFAOYSA-N	278.151	4.314	0	40	CIAB	
O=C(NCC1CCCCC1)c1[nH]c2ccccc2c1Cl	40143151	JDFITYTTWOWEPG-UHFFFAOYSA-N	290.794	4.131	0	40	CIAB	
CC(C)(C)CC(=O)c1ccc(Br)s1	40235968	VDRVZJQWRDPJBU-UHFFFAOYSA-N	261.184	4.130	0	40	CIAB	
CCNc1nc(Nc2cccc(Cl)c2)nc2ccccc12	41147325	GAVXRQQQQDGCDK-UHFFFAOYSA-N	298.777	4.459	0	40	CIAB	
CC(=O)Oc1ccccc1C(=O)c1ccc(C(C)(C)C)cc1	43209773	XHWTUMZIEUKXES-UHFFFAOYSA-N	296.366	4.140	0	40	CIAB	
O=C(NCCCc1ccccc1)Nc1ccccc1Cl	43468229	JYJQLWQOIRWKEH-UHFFFAOYSA-N	288.778	4.094	0	40	CIAB	
COc1ccc2cc(C(=O)c3cccc(C)c3)ccc2c1	49955630	GKMVTXXFQBBUKA-UHFFFAOYSA-N	276.335	4.388	0	40	CIAB	
O=C(O)[C@@H]1C[C@@H]1c1ccc(-c2ccc(C(F)(F)F)cc2)o1	70453086	GKUZUXLOPTUTMJ-WDEREUQCSA-N	296.244	4.154	0	40	CIAB	
Cc1cc(C)c2nc(-c3cccc(N)c3C)sc2c1	73635418	JSTNHNKYFPBSHM-UHFFFAOYSA-N	268.385	4.471	0	40	CIAB	
CC(C)(C)c1ccc(C(C)(C)C)c2[nH]c(=O)c(F)cc12	96171836	OCTBGNLQGUFGJQ-UHFFFAOYSA-N	275.367	4.262	0	40	CIAB	
C[C@H](N1Cc2ccccc2C1=N)C12CC3CC(CC(C3)C1)C2	111252553	IXZXIAZWFMKHOP-IVKJLDKCSA-N	294.442	4.432	0	40	CIAB	
CCOc1ccc2c(c1)c(CNC(C)C)c(C)n2C(C)C	223769312	FYNANLPDSCTROS-UHFFFAOYSA-N	288.435	4.427	0	40	CIAB	
Cc1cc(C)c(C(=O)N[C@H](C)c2ccc(F)cc2)cc1C	225646586	OMKQIHLIUXLCSE-CQSZACIVSA-N	285.362	4.242	0	40	CIAB	
CCNc1ccc(N2CCC(C)CC2)c(Br)c1	226285051	PJFUPILOKWLNRU-UHFFFAOYSA-N	297.240	4.117	0	40	CIAB	
COc1cc(F)cc(C(=O)C[C@H](C)CC(C)(C)C)c1	382710113	XLAXAKPCDJPMQU-NSHDSACASA-N	266.356	4.479	0	40	CIAB	
O=C1C[C@H](c2ccccc2Cl)Oc2ccccc21	78588	UHPRBHSQHQJOQU-OAHLLOKOSA-N	258.704	4.047	0	40	CIAB	
CC(=O)Nc1sc(-c2ccccc2)nc1-c1ccccc1	358846	OIOXUTHJRATXLB-UHFFFAOYSA-N	294.379	4.436	0	40	CIAB	
CCOc1ccccc1C(=O)Nc1ccc(C(C)C)cc1	482783	NLPGLAQHRAZMFY-UHFFFAOYSA-N	283.371	4.461	0	40	CIAB	
Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1	1002009	MEYPEQIAFAGYMS-LBPRGKRZSA-N	289.762	4.054	0	40	CIAB	
CC(C)OCc1cccc2ccnc(COC(C)C)c12	1613673	OACFPQIVTOMEJV-UHFFFAOYSA-N	273.376	4.085	0	40	CIAB	
Cc1ccc(O)c(Cc2ccc(Br)cc2)c1	1712767	ZKOYKWQHXBUOMI-UHFFFAOYSA-N	277.161	4.054	0	40	CIAB	
CCc1ccc([C@@H]2C[C@H](C(F)F)n3nc(C)cc3N2)cc1	2783618	UIACVJCCUIDCJC-UONOGXRCSA-N	291.345	4.117	0	40	CIAB	
Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)NC(C)C	5033320	MACHIQUTCXDQBA-UHFFFAOYSA-N	277.751	4.047	0	40	CIAB	
CC[C@H]1CCCCN1C(=O)c1ccc(Cl)cc1Cl	5469050	VXFPJFSKMSSHQH-NSHDSACASA-N	286.202	4.398	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccccc2C)cc1C	5748528	RLJNNJGBNODVAI-UHFFFAOYSA-N	254.333	4.256	0	40	CIAB	
c1cncc(-c2cc(N3CCCCC3)c3ccccc3n2)c1	5939888	AXUYHABNGUKJLE-UHFFFAOYSA-N	289.382	4.287	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)Cc1ccsc1	6232133	XQQKCGONBHRWIH-UHFFFAOYSA-N	273.401	4.361	0	40	CIAB	
Cc1ccc(NC(=O)C(C)(C)c2ccccc2)cc1C	7638048	SNGQLRVLCYDRHP-UHFFFAOYSA-N	267.372	4.220	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(F)cc2Cl)cc1	7787185	AGUOGJZDNKWQGS-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1c(C(=O)NC2CCCCCC2)oc2ccc(F)cc12	7955007	FXUYEFKLVZHUKL-UHFFFAOYSA-N	289.350	4.333	0	40	CIAB	
COc1ccc(/C=C/C(=O)Nc2ccccc2SC)cc1	8116234	JTFQYINFJLNOBF-FMIVXFBMSA-N	299.395	4.069	0	40	CIAB	
Nc1cc(C(F)(F)F)ccc1OC1CCCCCC1	8702531	HFUJQRIKWLGCCW-UHFFFAOYSA-N	273.298	4.389	0	40	CIAB	
CCCCC[C@H](C)NC(=O)c1cc2cc(C)ccc2n1C	9614586	HULQRDOQAQMXBH-AWEZNQCLSA-N	286.419	4.185	0	40	CIAB	
OCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1	12274185	QZKZIKAPWADMNE-UHFFFAOYSA-N	276.641	4.111	0	40	CIAB	
c1ccc(-c2cc3c(NCC4CC4)ncnc3s2)cc1	12870869	MJWVIFXKFUSSOW-UHFFFAOYSA-N	281.384	4.180	0	40	CIAB	
Cc1ccc(N)c(OCc2cccc3ccccc23)c1	14629698	ZOXJCIBESNIKOA-UHFFFAOYSA-N	263.340	4.309	0	40	CIAB	
COc1ccc2c(c1C)CCC1=C2CC[C@]2(C)C(=O)CC=C12	16249918	FHVNPSHBVHVPMN-FQEVSTJZSA-N	294.394	4.403	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1ccc(S)cc1	16637652	HWEMCQOFDZQJBT-NSHDSACASA-N	251.395	4.130	0	40	CIAB	
O=C(Nc1nccs1)c1ccccc1Nc1ccccc1	16641238	YCJKSPBGRPAYCJ-UHFFFAOYSA-N	295.367	4.139	0	40	CIAB	
C[C@H](NC(=O)c1cc2ccccc2cc1O)c1cccs1	17842089	NGZNBZAQRZEXIS-NSHDSACASA-N	297.379	4.098	0	40	CIAB	
Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)sc1C	24890527	KMTRPYOAHIYAJL-UHFFFAOYSA-N	297.383	4.007	0	40	CIAB	
O=C(c1cccc(Cl)c1)N1CCC[C@@H]1c1ccsc1	36397229	WLWFUDMHPNLSJJ-CQSZACIVSA-N	291.803	4.379	0	40	CIAB	
CCOc1ccc([C@@H](C)NCc2ccc(Cl)o2)cc1	37489242	KQYTWAQAZYPHCP-LLVKDONJSA-N	279.767	4.183	0	40	CIAB	
CCC[C@H](C)NC(=O)Nc1c(C)cc(C)cc1Cl	40023785	WIQDFSBSZIHWGQ-NSHDSACASA-N	268.788	4.267	0	40	CIAB	
O[C@H](c1ccc(C(F)(F)F)cc1)C1CCCCC1	41329351	IVKRYFOJKOUTKR-ZDUSSCGKSA-N	258.283	4.319	0	40	CIAB	
CCSc1ncccc1[C@H]1CCCCN1C(C)C	72217202	UNRNMCMWRKCOMJ-CQSZACIVSA-N	264.438	4.129	0	40	CIAB	
CC[C@H]1c2ccsc2CCN1C(=O)[C@@H]1C[C@H]2CC[C@H]1C2	108992756	CQCFPEJJKKSYMM-VIRABCJISA-N	289.444	4.020	0	40	CIAB	
Cc1cccc2cc(C(=O)N[C@@H](C)c3ccccc3)oc12	148078895	FLTSVLGDNWAQQA-ZDUSSCGKSA-N	279.339	4.232	0	40	CIAB	
FC(F)(F)c1nc(Cl)c(C2CCC2)c(Cl)n1	217717004	IJNKNMIPHNTWLW-UHFFFAOYSA-N	271.069	4.070	0	40	CIAB	
CCN(CCCC(=O)O)c1ccc(Oc2ccccc2)cc1	224999608	XRHQHEAFAKJBMX-UHFFFAOYSA-N	299.370	4.170	0	40	CIAB	
Cc1cccc2cc(C(=O)N[C@@H](C)c3ccc(F)cc3)oc12	226044535	YITSVISNAQHLOA-LBPRGKRZSA-N	297.329	4.371	0	40	CIAB	
CCOc1cc(-c2ccc(C)cc2)nc2ccc(N)cc12	1775968868	NUSCRSCCKRWVQE-UHFFFAOYSA-N	278.355	4.191	0	40	CIAB	
O=C(NC1CCCCC1)c1ccc(-c2ccccc2)cc1	64854	ZFJJKZHKMHSECB-UHFFFAOYSA-N	279.383	4.416	0	40	CIAB	
COc1ccccc1Nc1cc(C)nc2ccccc12	120698	YPSWMKNMIWFERE-UHFFFAOYSA-N	264.328	4.295	0	40	CIAB	
Cc1ccc(Oc2ncnc3sc(C)c(C)c23)cc1	121005	KSOPQBPIEPQLBQ-UHFFFAOYSA-N	270.357	4.409	0	40	CIAB	
COc1cc(C=O)ccc1OCc1ccc2ccccc2c1	579164	ZDDBXCNIAPKOCY-UHFFFAOYSA-N	292.334	4.240	0	40	CIAB	
FC(F)(F)c1cnc(-n2ccc3cccnc32)c(Cl)c1	1404777	LOJQNQPEJKNAHR-UHFFFAOYSA-N	297.667	4.093	0	40	CIAB	
CCOc1cc2c(cc1[C@H](CC)c1ccccc1)OCO2	1582270	RWUSMACLAHWCII-CQSZACIVSA-N	284.355	4.356	0	40	CIAB	
O=C(NCc1ccccc1)Nc1ccc(C(F)(F)F)cc1	3024820	ZABWPMPIAJISKT-UHFFFAOYSA-N	294.276	4.027	0	40	CIAB	
O=C(N/C=C/c1ccc(Cl)cc1)OCc1ccccc1	3105676	TYKGBUSMSOYIOQ-ZHACJKMWSA-N	287.746	4.237	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)c2ccc(C)cc2)cc1	3846362	ZGZVMXGPZNLMIN-AWEZNQCLSA-N	253.345	4.046	0	40	CIAB	biogenic
Clc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1	4490016	CFOSMORIDGLPMO-UHFFFAOYSA-N	275.823	4.398	0	40	CIAB	
Cc1cccc(C)c1NC(=O)/C=C/c1cccc(F)c1	5511985	CRTJPRMJZNOPHY-MDZDMXLPSA-N	269.319	4.094	0	40	CIAB	
O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CC=CCC1	7971012	UZXWZKAKVUVDKS-SNVBAGLBSA-N	269.266	4.000	0	40	CIAB	
COc1ccc(NC(=O)c2oc3ccc(F)cc3c2C)cc1	10029722	BIIRHGUZBGJNFA-UHFFFAOYSA-N	299.301	4.141	0	40	CIAB	
CSc1ccccc1NC(=O)c1cc(C)ccc1C	15305989	HDADIRSYVIAIFQ-UHFFFAOYSA-N	271.385	4.278	0	40	CIAB	
Cc1cc(C(=O)CSc2ccc(Cl)cc2)c(C)[nH]1	23444794	RYRWJNZCZJTXED-UHFFFAOYSA-N	279.792	4.260	0	40	CIAB	
FC(F)(F)Oc1ccc(-c2ccnc(Cl)c2)cc1	35875176	LCBHGNUJNFNSCO-UHFFFAOYSA-N	273.641	4.301	0	40	CIAB	
Cc1ccc(C)c(NC(=O)N2CC[C@H]3CCCC[C@@H]3C2)c1	40095024	AFGZOOJLPCKNPW-HZPDHXFCSA-N	286.419	4.347	0	40	CIAB	
O=C(c1ccccc1Cl)N1CCCc2ccc(F)cc21	40117110	ADCAYRSECZIHDR-UHFFFAOYSA-N	289.737	4.072	0	40	CIAB	
CCNC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1	58616178	DSLBBYXKMFUAAI-UHFFFAOYSA-N	298.430	4.296	0	40	CIAB	
CN(c1ccccc1)c1ccc(C(=O)c2ccccc2)cn1	72225321	VUSDYNZGGADXCJ-UHFFFAOYSA-N	288.350	4.081	0	40	CIAB	
Cc1ccc(Oc2cc(Br)ccc2N)cc1	83732096	BDVSOVIRNMUZTJ-UHFFFAOYSA-N	278.149	4.132	0	40	CIAB	
CC(C)(C)[C@@H]1CCC(=O)[C@@H](CC(=O)c2ccc(F)cc2)C1	85347819	SWYIVPYMTHOHRT-ZIAGYGMSSA-N	290.378	4.430	0	40	CIAB	
O=C(CCC1CCCCC1)Nc1cc(-c2ccccn2)no1	96183988	NIOUDAFOOOWZJR-UHFFFAOYSA-N	299.374	4.036	0	40	CIAB	
CC(C)[C@H](NC[C@H]1CC=CCC1)c1nc2ccccc2[nH]1	96997154	GWVWUPDEKKPZEW-YOEHRIQHSA-N	283.419	4.206	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1Cl)[C@H]1C[C@@H]2CC[C@@H]1C2	102183765	GJVHXDACZLZVES-KKZNHRDASA-N	284.186	4.368	0	40	CIAB	
CC(=O)SCCC[Si](C)(C)CCCSC(C)=O	195756949	GZVZFFDYEUECJP-UHFFFAOYSA-N	292.542	4.034	0	40	CIAB	
C[C@@H](SCc1ccccc1)C(=O)NC1CCCCCC1	302764890	CFKXCYXCZADJBW-CQSZACIVSA-N	291.460	4.147	0	40	CIAB	
Cc1csc(C(C)(C)NCCSC2CCCCC2)n1	501034264	BFROIMUMDCSTTB-UHFFFAOYSA-N	298.521	4.342	0	40	CIAB	
COc1cc([C@H]2CCCC[C@@H]2C)cc(OC)c1OC	345981	VCDGNEFZHCOYRB-AAEUAGOBSA-N	264.365	4.006	0	40	CIAB	
CCOC(=O)c1cc2cc3c(C)cc(C)cc3nc2s1	422382	XXOMFXYYIDXXKN-UHFFFAOYSA-N	285.368	4.243	0	40	CIAB	
CC[C@H](C)c1ccc(OCC(=O)Nc2ccccc2)cc1	505771	JPVOCBUBTDRWEE-AWEZNQCLSA-N	283.371	4.218	0	40	CIAB	
O=C(c1ccccc1F)c1cccc2ccccc12	1632831	IWFQUZARPSJLSN-UHFFFAOYSA-N	250.272	4.210	0	40	CIAB	
Cc1cc(Cl)ccc1OC(=O)Nc1ccccc1F	1752762	OSMJZWSEDVRILH-UHFFFAOYSA-N	279.698	4.398	0	40	CIAB	
CC(=O)OC[C@H]1CC=C(CCC=C(C)C)C[C@H]1C	4026779	RSFCCMQCPZRTHX-CZUORRHYSA-N	250.382	4.268	0	40	CIAB	biogenic
O=C(Nc1ccc(Cl)cc1Cl)[C@H]1C[C@H]2CC[C@@H]1C2	4610955	GJVHXDACZLZVES-NGZCFLSTSA-N	284.186	4.368	0	40	CIAB	
Fc1ccc(-c2csc(-c3ccccn3)n2)cc1	5156863	BVLUUNGVUHUZEO-UHFFFAOYSA-N	256.305	4.011	0	40	CIAB	
O=C(N=S(c1ccccc1)c1ccccc1)c1ccco1	5604133	CLJPGLNQLWDUHD-UHFFFAOYSA-N	295.363	4.340	0	40	CIAB	
c1ccn2c(SCC34CC5CC(CC(C5)C3)C4)nnc2c1	5938752	AFUOQVNNYAFQGJ-UHFFFAOYSA-N	299.443	4.038	0	40	CIAB	
CC[C@@H](C)N(C(=O)/C=C/c1ccc(C)o1)[C@H](C)CC	6115718	QFKKRZWFVKMYBF-HRFIDBLHSA-N	263.381	4.027	0	40	CIAB	
O=C(Nc1cccc(OC2CCCC2)c1)c1ccccc1	12932048	ZMJDBBMFZBUEQE-UHFFFAOYSA-N	281.355	4.260	0	40	CIAB	
c1ccc([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)nc1	13127638	ZMZZAQWHHFSQPH-LJQANCHMSA-N	298.349	4.071	0	40	CIAB	in-vitro
COc1cccc(CN(C)[C@@H](C)c2ccc(F)cc2)c1	40007501	KWJJIAXGSGQSBV-ZDUSSCGKSA-N	273.351	4.027	0	40	CIAB	
Cc1ccc(NCc2ccc(O)c(Cl)c2)c(C)c1	43476613	XVWYWRXUNVFXOL-UHFFFAOYSA-N	261.752	4.275	0	40	CIAB	
Cc1ccc(S[C@H](C)C(=O)NCC2CCCCC2)cc1	60874142	QDLQZIKYXPZNCG-CQSZACIVSA-N	291.460	4.172	0	40	CIAB	
COc1ccc(-c2ccccc2Br)cc1	61997382	VGIXLAHEQRRSOD-UHFFFAOYSA-N	263.134	4.125	0	40	CIAB	
CC[C@@H](O)c1cnc(SC2CCCCC2)c(C)c1	72222795	JPEBGKVWPUQDEF-CQSZACIVSA-N	265.422	4.258	0	40	CIAB	
Cc1ccc(N(C)C(=S)Nc2cc(C)cc(C)c2)cc1	72332183	GOJXNXXEJIBTQY-UHFFFAOYSA-N	284.428	4.445	0	40	CIAB	
C[C@H](SCC(=O)N(C)c1ccccc1)c1ccccc1	72538231	ZZEVKVVYSOPNAU-AWEZNQCLSA-N	285.412	4.144	0	40	CIAB	
CC(=O)C[C@H](C)Sc1cc(Cl)ccc1Cl	82794037	ZJFZIVMYTQXQKY-QMMMGPOBSA-N	263.189	4.453	0	40	CIAB	
FC(F)(F)c1c(Cl)cnc(Cl)c1Cl	91294524	IYTBJJNRARXXST-UHFFFAOYSA-N	250.434	4.061	0	40	CIAB	
Cc1cc(NC(=O)c2cc(F)ccc2F)ccc1Cl	95067862	RKDMTRIALDHIHG-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
CC[C@H](SCc1nnc(C)o1)c1ccc(F)cc1F	95965651	XIGPEWUCOJAQOG-LBPRGKRZSA-N	284.331	4.041	0	40	CIAB	
Cc1ccc([C@H](C)NCc2ncc(-c3cccs3)o2)o1	97373975	RORQFOQCFJYDHM-NSHDSACASA-N	288.372	4.155	0	40	CIAB	
O=C(CC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1	100364615	MGMNGNDIJHTGOF-UHFFFAOYSA-N	293.149	4.449	0	40	CIAB	
Cc1ccc(NC(=S)NC2(C(C)C)CCCC2)cc1	225841290	YIWHXNZVBRENKM-UHFFFAOYSA-N	276.449	4.250	0	40	CIAB	
S=C(Nc1ccc(Cl)cc1)NC1(C2CC2)CCCC1	225845302	NZTDLIAUOCDLSX-UHFFFAOYSA-N	294.851	4.349	0	40	CIAB	
Cc1c(N)cccc1C(=O)c1ccc(-c2ccccc2)cc1	226293381	GNAQPIBCRCHCID-UHFFFAOYSA-N	287.362	4.475	0	40	CIAB	
CCCOc1ccc(C(=S)NCc2cccc(C)c2)cc1	408573250	JLIDTZPKBVQOHF-UHFFFAOYSA-N	299.439	4.249	0	40	CIAB	
O=C(Nc1ccc(Cl)c(Cl)c1)OCc1cccnc1	398412	TYKHMTOCAPVWBF-UHFFFAOYSA-N	297.141	4.137	0	40	CIAB	
CC(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1	482148	MDHMFHRXTLXPAY-UHFFFAOYSA-N	296.366	4.406	0	40	CIAB	
c1csc(NC(Nc2nccs2)C2CCCCC2)n1	1572854	JKUOHCMJRUGNSD-UHFFFAOYSA-N	294.449	4.030	0	40	CIAB	
O=C(Nc1cccc(F)c1)C1(c2ccccc2)CCCC1	2512608	UZKNJDNGFPTCIE-UHFFFAOYSA-N	283.346	4.276	0	40	CIAB	
CC(=O)O[C@@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@@H]3C	2555251	HQKQRXZEXPXXIG-VKPHEEHNSA-N	264.409	4.181	0	40	CIAB	
COc1ccc(C)cc1NC(=O)C[C@H](C)c1ccccc1	2640622	UCDNHGLWWFJODN-AWEZNQCLSA-N	283.371	4.136	0	40	CIAB	
COC(=O)c1ccccc1SCCC(F)=C(F)F	5526475	QKFCVLOVNSVXMJ-UHFFFAOYSA-N	276.279	4.033	0	40	CIAB	
C[C@H]1CCCCN1CC(=O)c1cc(Cl)ccc1Cl	6416595	VRRCZFIUOJDLGD-JTQLQIEISA-N	286.202	4.051	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(F)cc1)c1cc2ccccc2o1	8062418	XGTVBPYIPCVBPO-LLVKDONJSA-N	283.302	4.063	0	40	CIAB	
O=C(Cc1ccc2ccccc2c1)Nc1ccccc1F	8289157	ZTMCSYQEOXXUOM-UHFFFAOYSA-N	279.314	4.160	0	40	CIAB	
CCOc1ccc(CN[C@@H](C)c2ccccc2)cc1OCC	8324952	HKXUJZMJAOTOSE-HNNXBMFYSA-N	299.414	4.335	0	40	CIAB	
Cc1cccc(NC(=O)c2sc3ccccc3c2C)n1	8747624	MXXDIVIZDPBCFN-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
Cc1cccc(NC(=O)Cc2ccc3ccccc3c2)c1	13973195	JDXLNHCWTPHOCF-UHFFFAOYSA-N	275.351	4.329	0	40	CIAB	
CC[C@H](C)Cn1c(CN2CCCCCC2)nc2ccccc21	15831902	VUPLTEFVXIUXKY-INIZCTEOSA-N	299.462	4.458	0	40	CIAB	
Cc1cc(C)c([C@@H](C)NC(=O)c2ccc(F)cc2)cc1C	22538023	HLLRBGNWWPXLJZ-CQSZACIVSA-N	285.362	4.242	0	40	CIAB	
Cc1cccc(C)c1NC(=O)CCc1c[nH]c2ccccc12	23718249	BFIOOZMKZWPEPD-UHFFFAOYSA-N	292.382	4.356	0	40	CIAB	
CC(C)(C)CC(=O)Nc1cccc(OCc2ccccn2)c1	26250832	QMPUOPKVYZMAAE-UHFFFAOYSA-N	298.386	4.035	0	40	CIAB	
c1cncc(CN2CCC[C@H]2c2nc3ccccc3s2)c1	30966103	KJTMHJYACVHMDJ-HNNXBMFYSA-N	295.411	4.028	0	40	CIAB	
FC(F)(F)c1cc(C(F)(F)F)c2ccccc2n1	39436736	STZCBCPFRDLHEL-UHFFFAOYSA-N	265.156	4.272	0	40	CIAB	
O[C@@H](CSC/C=C/c1ccccc1)c1ccccc1	69309553	ATDOXORTDIZBKK-JEJOPICUSA-N	270.397	4.167	0	40	CIAB	
Cc1cccc(C2(NCc3nc(C)c(C)o3)CCCC2)c1	69593739	IDESWMHIYDIQBK-UHFFFAOYSA-N	284.403	4.159	0	40	CIAB	
Nc1nc(-c2ccccc2F)cc(-c2ccccc2Cl)n1	71977818	IMEBIQUUSDQQDA-UHFFFAOYSA-N	299.736	4.185	0	40	CIAB	
COc1ccc(NC(=O)C23CCC4C[C@@H](C[C@H](C4)C2)C3)cc1	100484245	LNICCFUSYNLUIT-LPRCSBTHSA-N	299.414	4.240	0	40	CIAB	
CCC(CC)C(=O)c1cccc(OC(F)(F)F)c1	165459380	ZPGLVSIDPFLUGZ-UHFFFAOYSA-N	260.255	4.204	0	40	CIAB	
Cn1c(-c2nc3ccccc3[nH]2)cc2cc(Cl)ccc21	199407571	SDFSXJQQMNWWEJ-UHFFFAOYSA-N	281.746	4.375	0	40	CIAB	
Cc1ccc2nc(Cc3ccc(F)c(F)c3)oc2c1	204839704	VAQDFYSGFBGJRI-UHFFFAOYSA-N	259.255	4.005	0	40	CIAB	
c1ccc(-c2cc(-c3cc4ccccc4o3)n[nH]2)cc1	216695794	NPCCXJMOVFIPQF-UHFFFAOYSA-N	260.296	4.490	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=S)Nc1cccc(F)c1	225753262	XASKFZOXFGOTJU-LBPRGKRZSA-N	288.391	4.182	0	40	CIAB	
CC(C)(C)CC(=O)c1ccc(F)cc1C(F)(F)F	382734192	WCIPYMVSEMNPHT-UHFFFAOYSA-N	262.246	4.463	0	40	CIAB	
CCCCN1C(=O)S/C(=C\c2ccc(CC)s2)C1=O	409062564	WTWBXAYNBAKLKL-XFXZXTDPSA-N	295.429	4.147	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2c1ncccc1C(F)(F)F	1775996152	XPKFEHFUVAVRDP-TXEJJXNPSA-N	282.309	4.178	0	40	CIAB	
O=C(c1cccc(Cl)c1)N1[C@H]2CC[C@H]1CC(=C1CC1)C2	1776008320	CRNBDIXVCDRXMT-HOTGVXAUSA-N	287.790	4.197	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H]2CCCc3ccccc32)cc1	89154	JGSQMWULEWGEOU-QGZVFWFLSA-N	296.439	4.359	0	40	CIAB	
Cc1ccc(N2[C@@H](C)C(=O)SC23CCCCC3)cc1	284663	BSKJGOWBIFRJRD-ZDUSSCGKSA-N	275.417	4.124	0	40	CIAB	
CCN(CC)c1ccc(NC(=O)C2CCCCC2)c(C)c1	364232	QTOQBOYGLJVVCV-UHFFFAOYSA-N	288.435	4.360	0	40	CIAB	
Cc1cc(O)ccc1NC(=O)c1ccc(Cl)cc1Cl	383742	RVTUQCFDJNPXMC-UHFFFAOYSA-N	296.153	4.260	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(Cl)cc2)c(C)c1	557934	MVRQTRBBQYECGE-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
CCN(CC)c1c(C)c(-c2ccccc2)oc(=O)c1Cl	1576434	DQOLRDQRHTVTBS-UHFFFAOYSA-N	291.778	4.115	0	40	CIAB	
CCN(CC)CCCCCCN1C[C@H]2CCCC[C@@H]2C1	1688954	SUMPUWWJAUHHLL-QZTJIDSGSA-N	280.500	4.011	0	40	CIAB	
CCCCN(CCCC)C[C@@H](O)CCCC(C)C	2047109	KJGZSLGIMYUOJC-INIZCTEOSA-N	257.462	4.076	0	40	CIAB	
CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1	3383217	ARZWGCAYBSKQKH-CYBMUJFWSA-N	299.395	4.009	0	40	CIAB	
CCOc1ccc(Oc2nnc(C)c3ccccc23)cc1	3406027	JYHXYHLZPMSAGF-UHFFFAOYSA-N	280.327	4.129	0	40	CIAB	
Cc1ccc(NC(=O)c2c(F)cccc2Cl)cc1	3548022	OWNUEYHNRRHWBN-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CCc1cccc(C)c1NC(=O)CCc1ccc(OC)cc1	3548560	CDJANRRHSGLTCI-UHFFFAOYSA-N	297.398	4.137	0	40	CIAB	
C[C@H](NC(=O)CCSCc1ccccc1)c1ccccc1	7685615	LEJWXJOXVLDUNG-HNNXBMFYSA-N	299.439	4.187	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1ccc2c(c1)CCC2	7888976	DSXFSCSXYATRGY-UHFFFAOYSA-N	271.747	4.081	0	40	CIAB	
CC[C@@H](Oc1ccc(C)cc1)C(=O)N[C@@H](C)c1ccccc1	8041365	VPAAZEOXRCQNDT-MAUKXSAKSA-N	297.398	4.030	0	40	CIAB	
Cc1cc(C(=O)N(C)[C@H]2CCCc3ccccc32)c(C)o1	13020224	MDRFJFBDYLTQBO-KRWDZBQOSA-N	283.371	4.046	0	40	CIAB	
COc1ccc(-c2cnc(-c3ccc(Cl)cc3)[nH]2)cc1	13285044	HFXIRPVDQWUENX-UHFFFAOYSA-N	284.746	4.406	0	40	CIAB	
Cc1cc(Cl)ccc1/N=c1\ssnc1Cl	13395086	BLHGSVBPZBUAOC-XFXZXTDPSA-N	277.201	4.052	0	40	CIAB	
Fc1cccc(Cl)c1CN1CCc2ccccc2C1	14217339	CQCGFRYCNJHPTG-UHFFFAOYSA-N	275.754	4.037	0	40	CIAB	
CC[C@@H](Oc1cccc(C)c1)C(=O)N[C@H](C)c1ccccc1	19932823	ANAFUFDGHAZVBU-CRAIPNDOSA-N	297.398	4.030	0	40	CIAB	
Cc1cc(OCc2nc3c(C)cccc3[nH]2)ccc1Cl	21658823	DJJQMJLQPOICID-UHFFFAOYSA-N	286.762	4.412	0	40	CIAB	
C/C=C/C=C/C(=O)N[C@H](C)c1ccc2ccccc2c1	27319501	BGZCFUIGRZSMSZ-HXWHAGAYSA-N	265.356	4.149	0	40	CIAB	
O=C(O)c1ccc(-c2cc(Cl)cc(Cl)c2)s1	36379595	WHLHVJQEBFYQDE-UHFFFAOYSA-N	273.140	4.420	0	40	CIAB	in-vitro
CCNCc1ccc(-c2ccc(C(F)(F)F)cc2)o1	36818905	AVOAUIXXFQOUQO-UHFFFAOYSA-N	269.266	4.075	0	40	CIAB	in-vitro
CCn1c(CNC2CCCCCCC2)nc2ccccc21	37977288	NHIWGBXFUDUQDJ-UHFFFAOYSA-N	285.435	4.259	0	40	CIAB	
O=C(Nc1c[nH]c2ccccc12)c1ccccc1Cl	71288371	CACMBBMHWSAVBV-UHFFFAOYSA-N	270.719	4.074	0	40	CIAB	
Cc1c(F)cccc1NC(=S)Nc1ccc(F)cc1F	71326004	FIFNCDIEDDPJPI-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
Nc1cccc(Oc2cccc(Cl)c2Cl)c1	84193545	ZUTPXSXHROJBLG-UHFFFAOYSA-N	254.116	4.368	0	40	CIAB	
CCSc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1	95730866	BTSZIEJPGISMJQ-UHFFFAOYSA-N	284.249	4.179	0	40	CIAB	
CCOC(=O)c1nc(Nc2cccc(Cl)c2)sc1C	161593954	FYGZBYKPDWKPJH-UHFFFAOYSA-N	296.779	4.025	0	40	CIAB	
Cc1c(-c2ccccc2Cl)nn(Cc2ccccc2)c1N	199750326	IFSWCPLTNGKXDX-UHFFFAOYSA-N	297.789	4.142	0	40	CIAB	
C[C@H](N[C@H]1CC[C@@H]1OCc1ccccc1)c1ccccc1	219688538	LBJFLPLSCBFROU-SNRMKQJTSA-N	281.399	4.085	0	40	CIAB	
Cc1nn(C2CCCC2)cc1NCc1ccc(F)s1	256051185	IBBHGGPKOUNYFC-UHFFFAOYSA-N	279.384	4.119	0	40	CIAB	
OCc1cc(-c2ccccc2)nc2ccc(Cl)cc12	685937446	PWJMIFUYIIRAHD-UHFFFAOYSA-N	269.731	4.048	0	40	CIAB	
ClC1(Cl)[C@@H]2Cc3ccccc3O[C@@]21c1ccccc1	74616	ONUSTQNAQCDDEG-CABCVRRESA-N	291.177	4.321	0	40	CIAB	
ClC1(Cl)[C@H]2CCCC[C@H]3[C@@H]([C@H]21)C3(Cl)Cl	162214	BBPBENGIKVHXME-XAMCCFCMSA-N	274.018	4.400	0	40	CIAB	
Cc1cccc(N(O)C(=O)Nc2cccc(Cl)c2)c1	365852	ZELQHKSGBZLFIZ-UHFFFAOYSA-N	276.723	4.076	0	40	CIAB	
C[C@H](NCc1cccc(Br)c1)c1ccccc1	570994	HQHNBGPDEUQEET-LBPRGKRZSA-N	290.204	4.300	0	40	CIAB	
CC1=CC[C@@H](c2nnco2)[C@H](c2ccc(Cl)cc2)C1	1423948	UNHFMRKGMRAZSE-KGLIPLIRSA-N	274.751	4.331	0	40	CIAB	
Cc1cccc(C(=O)c2cccc(CN3CCCC3)c2)c1C	2515066	OITALFBLQZTBLB-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
COc1ccc(C(C)(C)C)cc1NC(=O)/C=C/c1ccco1	3552090	LVXRBCBLWYXNDX-CSKARUKUSA-N	299.370	4.238	0	40	CIAB	
CC1=CC[C@H]2[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2C1	4027356	GOVTWXUTTQVUJX-KSMMKXTCSA-N	278.399	4.053	0	40	CIAB	biogenic
CNC(=O)c1sc(SC)cc1-c1ccc(Cl)cc1	4050416	KWZHBTHVHGVQHG-UHFFFAOYSA-N	297.832	4.150	0	40	CIAB	
CCc1cc(C(=O)N[C@@H](C)c2ccccc2)sc1C	5173698	WKUFLZIQRUNRIT-NSHDSACASA-N	273.401	4.110	0	40	CIAB	
O=C(Nc1ccc(O)c2ccccc12)c1ccc(Cl)cc1	5948878	UYLKOUSIJLBXLS-UHFFFAOYSA-N	297.741	4.451	0	40	CIAB	
Cc1cccc(NC(=O)CCSCc2ccccc2)c1	7685283	ILEKRKQYNBJONG-UHFFFAOYSA-N	285.412	4.257	0	40	CIAB	
CN(C(=O)CSc1ccc(Cl)cc1)c1ccccc1	10231384	XFQRFMLBTMSPLG-UHFFFAOYSA-N	291.803	4.095	0	40	CIAB	
O=C1Nc2ccccc2/C1=C\c1cccc(C(F)(F)F)c1	12579393	LIMOQRVAXSBVEW-UKTHLTGXSA-N	289.256	4.198	0	40	CIAB	
CCCCC(=O)Nc1ccc(-c2cn3ccccc3n2)cc1	13774221	AWYVSXARBQNFKT-UHFFFAOYSA-N	293.370	4.130	0	40	CIAB	
Cc1cc(-c2ccc(F)cc2F)nc2ccccc12	15453931	WFEJTBZLNJPXFM-UHFFFAOYSA-N	255.267	4.488	0	40	CIAB	
COc1ccc2nc(SCc3ccccc3F)[nH]c2c1	16227794	LIZZKXGBETUNCC-UHFFFAOYSA-N	288.347	4.003	0	40	CIAB	
Fc1ccc(CCNCc2cccc3ccccc23)cc1	16526302	CFRFMCFEOWMJES-UHFFFAOYSA-N	279.358	4.311	0	40	CIAB	
O=C(Oc1cccc2ccccc12)C1[C@H]2CCCC[C@@H]12	17746331	ZCMJNQOXVRIWAS-FKEKPDDDSA-N	266.340	4.181	0	40	CIAB	
CC(C)c1ccc(-c2noc(-c3cccc(N)c3)n2)cc1	19771922	GFKHZMLDSAVERB-UHFFFAOYSA-N	279.343	4.109	0	40	CIAB	
COc1cc(F)ccc1NC(=O)Nc1ccc(Cl)cc1	24741012	XCLYXSJQYKMUBQ-UHFFFAOYSA-N	294.713	4.132	0	40	CIAB	
Cc1ccccc1-c1nnc(Cl)n1-c1ccccc1C	32627383	OHCMNSBOSKYQLY-UHFFFAOYSA-N	283.762	4.205	0	40	CIAB	in-vitro
C[C@@H](Sc1nnc(N)s1)c1ccc(C(C)(C)C)cc1	34798162	DTJSYDUJVRBJHD-SECBINFHSA-N	293.461	4.271	0	40	CIAB	
CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1	36294219	WTYBGPKEFLHQFK-UHFFFAOYSA-N	262.393	4.299	0	40	CIAB	
CCC[C@H](C)NC(=O)Nc1ccc(C)cc1Br	40023775	TZMDBVUQFILOJV-JTQLQIEISA-N	299.212	4.068	0	40	CIAB	
Cc1ccc(C)c(NC(=O)N(C)Cc2ccsc2)c1	40525195	CYWQDCIJHFDKKU-UHFFFAOYSA-N	274.389	4.029	0	40	CIAB	
CC(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)nc1	48969105	GROUXNRPTYCLGQ-UHFFFAOYSA-N	290.750	4.122	0	40	CIAB	
CCCOc1ccc(NC(=O)C(C)(C)C)cc1Cl	70263490	WXIFLZQZHAWNQL-UHFFFAOYSA-N	269.772	4.113	0	40	CIAB	
c1ccc(N(Cc2nnc(C3CCC3)o2)CC2CCC2)cc1	84139600	GRQAOQLJUWHSQI-UHFFFAOYSA-N	297.402	4.144	0	40	CIAB	
C[C@H](CSC(F)(F)F)NCc1ccc(Cl)cc1	95918363	WRFLMMWWESYABX-MRVPVSSYSA-N	283.746	4.071	0	40	CIAB	
CCCCc1ccc(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1	101036389	PKCXZIIGNLTGJK-INMHGKMJSA-N	271.404	4.404	0	40	CIAB	
CCCCC[C@H](C)NC(=O)[C@@H]1C[C@@H](C)Nc2ccccc21	101479735	CVIOQQALQYDSBD-SQWLQELKSA-N	288.435	4.059	0	40	CIAB	
C[C@H](NC(=O)CCCc1cccs1)[C@@H]1C[C@@H]2CC[C@@H]1C2	102999297	HDOBXSILQFAEFC-NHIYQJMISA-N	291.460	4.012	0	40	CIAB	
Brc1nsc2nc(-c3ccccc3)ccc12	217730790	RPEHMHRYBNTLPD-UHFFFAOYSA-N	291.173	4.121	0	40	CIAB	
CCC(C)(C)NC(=O)CCc1ccc(Cl)cc1Cl	225377708	PCMYYBCMSNUPSW-UHFFFAOYSA-N	288.218	4.231	0	40	CIAB	
CCCN(c1cccc(Cl)c1Cl)[C@H](CC)C(=O)O	260679504	PIMXRXGJMYFZSX-SNVBAGLBSA-N	290.190	4.073	0	40	CIAB	
C[C@H]1C[C@H](c2ccccc2)CN1c1ncnc2ccsc12	522405922	MHADNNGKSBFBQU-JSGCOSHPSA-N	295.411	4.074	0	40	CIAB	
CN(C)[C@@H](CC1CC1)C1(c2ccc(Cl)cc2)CCC1	575411048	ZGXMCIFMBWGPEK-INIZCTEOSA-N	277.839	4.492	0	40	CIAB	
Cc1ccc(C(=O)N(C)Cc2ccccc2)c2ccccc12	1531915785	NWJCSCCFFFZJRW-UHFFFAOYSA-N	289.378	4.420	0	40	CIAB	
C[C@@H]1CCc2c(C(=O)Nc3ccccc3F)csc2C1	541982	VGMWYIQOQKPUPM-SNVBAGLBSA-N	289.375	4.264	0	40	CIAB	
CCCn1c(COc2ccccc2C)nc2ccccc21	572449	HNDAWBNAJJMUMS-UHFFFAOYSA-N	280.371	4.334	0	40	CIAB	
FC(F)(F)C[C@H]1C2C[C@@]3(F)CC1(F)C[C@@](F)(C2)C3	3121414	JCHUQDNUCDDHKT-PETCMJGMSA-N	272.232	4.287	0	40	CIAB	
CCn1c(SCc2ccccc2)nc2ccccc21	3159180	WGEHHORZDKKURM-UHFFFAOYSA-N	268.385	4.349	0	40	CIAB	
O=C(COc1cccc(Cl)c1)Nc1cccc(Cl)c1	3516062	ACEOWJDIXZWRNG-UHFFFAOYSA-N	296.153	4.011	0	40	CIAB	
CC(=O)Nc1cc(C(F)(F)F)ccc1Nc1ccccc1	4054400	RPJAHWDHUAGHAI-UHFFFAOYSA-N	294.276	4.407	0	40	CIAB	
CCCOc1ccc(C(=O)Nc2ccccc2CC)cc1	5864695	VLPPQFURCVDBJX-UHFFFAOYSA-N	283.371	4.290	0	40	CIAB	
CCSc1nn2cc(-c3ccccc3Cl)nc2s1	6314001	VQRHFRZMUVIEOL-UHFFFAOYSA-N	295.820	4.223	0	40	CIAB	
Cc1ccc(CSc2nc3ccccc3n2C)cc1	7343459	REWXONUERJWXJZ-UHFFFAOYSA-N	268.385	4.174	0	40	CIAB	
Cc1ccc(-c2csc(-c3ccc(CN)cc3)n2)cc1	11851481	KYCRXWRBAPELEO-UHFFFAOYSA-N	280.396	4.244	0	40	CIAB	
CCc1ccccc1NCc1cc2ccc(C)cc2[nH]c1=O	12492387	XNPYVVQIEYNSOW-UHFFFAOYSA-N	292.382	4.011	0	40	CIAB	
CCCCCC(=O)Nc1nc2c(C)ccc(C)c2s1	14258001	PXVVQMBRCLDJLY-UHFFFAOYSA-N	276.405	4.432	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2C)c(C)c1	15366667	MINPWFPKFWUKPU-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
C[C@@]12CCC3=C(CCc4cc(O)ccc43)C1=CCCC2=O	16606227	VGSGSWXOBADPIU-LJQANCHMSA-N	280.367	4.181	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)c(N)c1	19503339	ALGMQZSSEKNTFV-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1	20040348	CCYSBCNKRLWFSS-UHFFFAOYSA-N	294.181	4.266	0	40	CIAB	
C[C@@H](Oc1ccc(Cl)cc1)c1nc2ccccc2[nH]1	21658924	UETFPDCLMGMWFN-SNVBAGLBSA-N	272.735	4.356	0	40	CIAB	
CC(C)CCC[C@H](C)NC(=O)c1ccc2ncsc2c1	21973371	BDDOPMLEGSHLNU-LBPRGKRZSA-N	290.432	4.241	0	40	CIAB	
FC(F)(F)c1ccccc1COc1ccc(Cl)cn1	36719664	QKMKTYPGPBCTOK-UHFFFAOYSA-N	287.668	4.333	0	40	CIAB	
Cc1c(F)cccc1NC(=O)Nc1ccccc1Cl	44844936	YTQBHFLDMVEGED-UHFFFAOYSA-N	278.714	4.432	0	40	CIAB	
Cc1ccc(C(=O)c2cccc(Oc3ccccc3)c2)cn1	45029074	BDNIDVPEHAMPHH-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
CC(C)OC(=O)/C=C/c1ccc(OCc2ccccc2)cc1	57466587	OPEJXQFAZFHYIL-JLHYYAGUSA-N	296.366	4.230	0	40	CIAB	
CCCCS[C@@H](C)C(=O)N[C@@H](C)CCc1ccccc1	71877653	OYGOTMJVUWYJHZ-GJZGRUSLSA-N	293.476	4.046	0	40	CIAB	
Cc1cc(CSCc2ccccc2Cl)no1	72273127	HWDZXRVAXDAACN-UHFFFAOYSA-N	253.754	4.070	0	40	CIAB	
O[C@H](c1ccsc1)c1cc(Cl)cc(Cl)c1	83448297	IPAGTUADRRGXIW-LLVKDONJSA-N	259.157	4.137	0	40	CIAB	
O=C(NCC12CCC3C[C@@H](C[C@H](C3)C1)C2)Nc1ccccc1	100492512	NRCOLYFSQXIZML-IOSXPMGOSA-N	298.430	4.415	0	40	CIAB	
CCn1c(C)csc1=Nc1cccc(C(F)(F)F)c1	254739621	QMWFBXQFVJALLB-UHFFFAOYSA-N	286.322	4.129	0	40	CIAB	
Cc1ccc(C2=NN[C@H]([C@@H](C)c3ccccc3)S2)cc1	409090208	LDIPPSBECSFNMA-BBRMVZONSA-N	282.412	4.123	0	40	CIAB	
CC(C)c1ccc2c(c1)c1c3c(nccn32)CCC1	280734	WWYUXIOKQHIPJQ-UHFFFAOYSA-N	250.345	4.100	0	40	CIAB	
CC[C@@H](C(=O)Nc1c(C)cccc1C)c1ccccc1	362321	HGJWHPUHZYLRLA-MRXNPFEDSA-N	267.372	4.436	0	40	CIAB	
COc1ccc(-c2cc(O)c3ccccc3[o+]2)cc1	390831	OMICQBVLCVRFGN-UHFFFAOYSA-O	253.277	4.095	0	40	CIAB	
COc1ccc([C@H]2OC[C@H]3[C@H](C)[C@@H]2C(C)=C[C@H]3C)cc1	519499	DDAOZVNOWMAWFG-SFMDQKTRSA-N	272.388	4.231	0	40	CIAB	
Cc1ccc(NC(=O)CCc2c[nH]c3ccccc23)c(C)c1	2620432	RIFUCYHJPCZFGQ-UHFFFAOYSA-N	292.382	4.356	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=O)Cc1cccs1	4600554	NEYAKJIVYVVFRH-GFCCVEGCSA-N	273.401	4.443	0	40	CIAB	
Cc1ccc(-c2cnc(NCc3ccccc3)n2C)cc1	4678607	ICVQGZMYWFETIF-UHFFFAOYSA-N	277.371	4.008	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)/C=C/c1ccc(C)cc1	6043072	HUUWBDVAICVKQE-DBTPVHCXSA-N	273.420	4.341	0	40	CIAB	
CCc1ccccc1NC(=S)N1CCc2ccccc21	7351166	XTGALNKPSPBYGM-UHFFFAOYSA-N	282.412	4.009	0	40	CIAB	
CC(C)c1ccc(NC(=O)[C@H](C)N2CCCCCC2)cc1	7378169	DGJKOOLKZZINRV-HNNXBMFYSA-N	288.435	4.013	0	40	CIAB	
O=C(O)c1c(OCc2ccccc2F)ccc2ccccc12	7604007	LZRIJGFIDWMEHJ-UHFFFAOYSA-N	296.297	4.256	0	40	CIAB	
COc1ccccc1/C=C/c1nnc(-c2ccccc2C)o1	8306484	GKWBQBQHFLAWQF-VAWYXSNFSA-N	292.338	4.224	0	40	CIAB	
CC(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1	12339628	IRQQWCZKCUQNSO-WJDWOHSUSA-N	263.340	4.303	0	40	CIAB	aggregator
O=C(Nc1ccccc1)C1(c2cccc(Cl)c2)CCC1	12931935	HCNQDFGYKBTOLU-UHFFFAOYSA-N	285.774	4.400	0	40	CIAB	
Fc1cccc(CNc2ccc(Br)cc2F)c1	19907947	GHZORAVOCYJXTH-UHFFFAOYSA-N	298.130	4.339	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2ccc(OC(C)C)cc2)cc1	22520246	ZWBRFQUQOGRCNR-OAHLLOKOSA-N	297.398	4.273	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2ccc(C)cc2C)cc1	30756839	GVKGHQVXFDSPQM-OAHLLOKOSA-N	267.372	4.103	0	40	CIAB	
Cc1ccc(C)c(Cn2cc(C(=O)O)c3ccccc32)c1	41434386	QWSXKRFLXXUTBQ-UHFFFAOYSA-N	279.339	4.005	0	40	CIAB	
Fc1ccc2c(c1)[C@H](Nc1nc3ccccc3o1)CCCO2	53583101	AQBKKLFKBXGHGG-CYBMUJFWSA-N	298.317	4.293	0	40	CIAB	
Cc1cccc(Oc2ncccc2NC(=O)[C@H]2C[C@H]2C)c1C	55828054	IJEZPFXODFEIGN-OCCSQVGLSA-N	296.370	4.085	0	40	CIAB	
CCCn1c2ccc([C@H](C)O)cc2c2cc([C@@H](C)O)ccc21	73634183	JHOQSPYXPGCGCM-BETUJISGSA-N	297.398	4.311	0	40	CIAB	
Cc1cc(C)c2nc(-c3ccc(CN)cc3)sc2c1	73635467	BMQXXLJWKMXDTO-UHFFFAOYSA-N	268.385	4.039	0	40	CIAB	
Clc1cccnc1NN=C1CCCCCCC1	84357960	ZHYQGFZQAWIYJF-UHFFFAOYSA-N	251.761	4.247	0	40	CIAB	
O=C(c1ccc(OC(F)(F)F)cc1)C1CCCCC1	164029011	RPMKLRWSORFFNF-UHFFFAOYSA-N	272.266	4.348	0	40	CIAB	
CCc1ccc(CC(=O)Nc2ccc(C)c(C)c2)cc1	224213458	KCGBQOBXGMFZRY-UHFFFAOYSA-N	267.372	4.047	0	40	CIAB	
C[C@@H](Nc1ccc2c(c1)ncn2C)c1ccccc1Cl	540836739	HDHIDRIEJSCKBT-LLVKDONJSA-N	285.778	4.400	0	40	CIAB	
O=C(c1ccc(SC(F)(F)F)cc1)C(F)(F)Cl	575243117	RFNLZAFSDAWVTH-UHFFFAOYSA-N	290.640	4.313	0	40	CIAB	
O=C(Cc1ccccc1)c1cc(F)c(Cl)c(F)c1	575357806	RMNQJZIGRIVPLA-UHFFFAOYSA-N	266.674	4.044	0	40	CIAB	
CCc1[nH]c2cc(C(F)(F)F)ccc2c(=O)c1C(C)C	685938716	TZKZRTIKMDMQPM-UHFFFAOYSA-N	283.293	4.233	0	40	CIAB	
O=C(O)c1cc2c(s1)-c1cc(Cl)ccc1SC2	107717	GLXMQNPOXWONQU-UHFFFAOYSA-N	282.773	4.372	0	40	CIAB	
Clc1ccc(Sc2ncnc3ccsc23)cc1	117199	CLOWJDJTWZWUPN-UHFFFAOYSA-N	278.789	4.496	0	40	CIAB	
c1ccc(Oc2nc(-c3ccccn3)nc3ccccc23)cc1	521921	HAIKOEYFKVLEMC-UHFFFAOYSA-N	299.333	4.484	0	40	CIAB	
Cc1cc2occ(CC(=O)NCC(C)C)c2cc1C(C)C	2639716	RCMVMHOPHCHXJC-UHFFFAOYSA-N	287.403	4.179	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3ccccc3n2)cc1Cl	3332003	VSQFLASIGXJOPP-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	4081961	AEMFNILZOJDQLW-MGGVOPSTSA-N	286.415	4.087	0	40	CIAB	biogenic
Cc1ccc(NC(=O)c2cc(Cl)ccc2F)cc1F	7954080	NUTKMBIVPIQARB-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
Cc1cc(NCc2cccnc2)c2cc(Cl)ccc2n1	7997077	BSCQKZIARYVEND-UHFFFAOYSA-N	283.762	4.204	0	40	CIAB	
CC[C@H](Nc1cccc(NC(C)=O)c1)c1ccc(F)cc1	19917265	OEPURLDITWBUHU-KRWDZBQOSA-N	286.350	4.347	0	40	CIAB	
Clc1cc(Cl)cc(-c2cc(Cl)ncn2)c1	38580335	NXNIYSJLBLVLPB-UHFFFAOYSA-N	259.523	4.104	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)N1CC[C@H]2CCCC[C@@H]2C1	40103550	HFRPPRRJPPEQBO-ZIAGYGMSSA-N	290.382	4.178	0	40	CIAB	
c1ccc2oc(N3CCC[C@@H]3c3ccsc3)nc2c1	48236060	ZETRATMJCHPVJX-CYBMUJFWSA-N	270.357	4.231	0	40	CIAB	
Cc1ccccc1CN(C)Cc1ncc(-c2ccccc2)o1	48812042	NLCNDFMPQSLKOE-UHFFFAOYSA-N	292.382	4.282	0	40	CIAB	
CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1cccc(C)c1	79112495	MXRIXDQZKQPJEU-IBGZPJMESA-N	292.382	4.001	0	40	CIAB	
CC(C)c1ccc(C[C@@H](OCc2ccccc2)C(=O)O)cc1	225047450	CWWAPSXKVZQHHV-GOSISDBHSA-N	298.382	4.023	0	40	CIAB	
Cc1c(C(=O)C2CC2)sc2ccc(Cl)cc12	382723359	OSENTGZXYHKNAL-UHFFFAOYSA-N	250.750	4.456	0	40	CIAB	
ClC1(Cl)[C@H]2Cc3ccccc3O[C@@]21c1ccccc1	74621	ONUSTQNAQCDDEG-GJZGRUSLSA-N	291.177	4.321	0	40	CIAB	
Cc1ccc(CNc2ccc(Br)cc2)cc1	505995	WJKFEXKYOWOJPT-UHFFFAOYSA-N	276.177	4.370	0	40	CIAB	
Cc1cc(C)cc(Oc2c(C)oc3cc(O)ccc3c2=O)c1	4426113	HOWBIECDDRLXOQ-UHFFFAOYSA-N	296.322	4.216	0	40	CIAB	
Cc1ccc(CSc2nc3ncc(Cl)cc3[nH]2)cc1	5459736	HHWWKIAOPXRHIP-UHFFFAOYSA-N	289.791	4.212	0	40	CIAB	
Cc1ccc(-c2csc(N3CCCCC3)n2)cc1	5746780	MAHSVRBVNMQWNO-UHFFFAOYSA-N	258.390	4.109	0	40	CIAB	
Cc1csc(NC(=O)C2CCC(C(C)(C)C)CC2)n1	6578715	JOGAHNYYMYUOSC-UHFFFAOYSA-N	280.437	4.243	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)CCc1ccc(F)cc1	7271753	CSHQXGAONGZHNB-UHFFFAOYSA-N	291.753	4.359	0	40	CIAB	
O=C(Nc1nc(-c2ccc(Cl)s2)cs1)C1CCC1	7670475	NKVORKKLMZXOFW-UHFFFAOYSA-N	298.820	4.264	0	40	CIAB	
O=C(Nc1cccc2cccnc12)c1cc2c(s1)CCC2	8344076	SVGVGOVOQVYTHF-UHFFFAOYSA-N	294.379	4.037	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)CCCc1cccs1	8508497	FHNJDJVGIJCLOQ-UHFFFAOYSA-N	277.364	4.157	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2cc(-c3ccccc3)on2)c1	11916722	UTUDMIXBTAWRRK-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Cc1nc2sccn2c1-c1nc(-c2ccccc2)cs1	14359733	CEGMEFRKLVKNIH-UHFFFAOYSA-N	297.408	4.495	0	40	CIAB	
CC[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12	15016174	AEXATHOGTQMFED-CZUORRHYSA-N	284.384	4.028	0	40	CIAB	
CCCCn1c(CN2CCCCCC2)nc2ccccc21	15831904	ZFIYAKHHRXZRNL-UHFFFAOYSA-N	285.435	4.212	0	40	CIAB	
CCOc1cc(CNc2ccc(C)cc2)ccc1OC	20092745	ZZFOYHKSKLJGSZ-UHFFFAOYSA-N	271.360	4.014	0	40	CIAB	
CCC(=O)Nc1ccc(-c2nc3ccccc3s2)c(O)c1	20158435	BYZYPNMKRCPQIF-UHFFFAOYSA-N	298.367	4.017	0	40	CIAB	
CC(C)c1ccc(/C=C/C(=O)Nc2cccc(N)c2)cc1	20345197	OHFXQMREUKXGEJ-DHZHZOJOSA-N	280.371	4.044	0	40	CIAB	
CC(C)c1ccc(C(=O)NCc2cc(F)cc(F)c2)cc1	30163173	QWEQRQKGOSOYPN-UHFFFAOYSA-N	289.325	4.018	0	40	CIAB	
Cc1cc(Br)ccc1C(=O)c1cccs1	36829443	PCAUOQUNDFSXAK-UHFFFAOYSA-N	281.174	4.050	0	40	CIAB	
Cc1nc(-c2cccc(NCc3ccccc3Cl)c2)n[nH]1	37781618	BNIQNBVKGOYHPC-UHFFFAOYSA-N	298.777	4.046	0	40	CIAB	
CCC(CC)N[C@H](C)c1ccc(Br)s1	38001608	TUCYCOOZVWQETN-MRVPVSSYSA-N	276.243	4.350	0	40	CIAB	
Cc1ccc(-c2nnc([C@@H](C)Sc3ccccn3)o2)cc1	40024271	XYYPUHORVBAABM-GFCCVEGCSA-N	297.383	4.293	0	40	CIAB	
Cc1cccc(C(=O)c2cncc3ccccc23)c1C	45028927	RTAMJSBPSNYMFE-UHFFFAOYSA-N	261.324	4.083	0	40	CIAB	
CC(C)[C@H](NC(=O)N1CCC1)c1ccc(C(C)(C)C)cc1	54000312	XLZYYZDVYYHQAS-INIZCTEOSA-N	288.435	4.097	0	40	CIAB	
Fc1ccc2nc(-c3ccc(Cl)cc3Cl)cn2c1	61997479	HUACZSZCEARJPZ-UHFFFAOYSA-N	281.117	4.447	0	40	CIAB	
Cc1cc(=S)[nH]cc1[C@@H]1CCCN1C(=O)OC(C)(C)C	72218317	GBFGZFGPVLICBT-LBPRGKRZSA-N	294.420	4.125	0	40	CIAB	
COc1ccc(-c2cccc(Br)c2)cc1F	84197768	DJWRZNSXLYCAJT-UHFFFAOYSA-N	281.124	4.264	0	40	CIAB	
CC(C)(C)[C@@H]1CCC(=O)[C@H](CC(=O)c2ccc(F)cc2)C1	85347815	SWYIVPYMTHOHRT-UONOGXRCSA-N	290.378	4.430	0	40	CIAB	
Cc1ccc(C[C@H](Oc2ccccc2C(C)C)C(=O)O)cc1	225020487	KDIVVHLSAOQYLK-SFHVURJKSA-N	298.382	4.193	0	40	CIAB	
CCC(C)(C)C(=O)c1ccc(F)c(C(F)(F)F)c1	228485474	GTGKHPHBMLDZTR-UHFFFAOYSA-N	262.246	4.463	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1cc(F)cc(F)c1OC	575358048	GAWLHFNJBPEGTH-SNVBAGLBSA-N	270.319	4.373	0	40	CIAB	
COc1ccc(Sc2cccc(Cl)c2)c(C(=O)O)c1	1588811	PYACVGUASHYTLP-UHFFFAOYSA-N	294.759	4.198	0	40	CIAB	
CC(C)(C)N1C[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1	1701254	ZCTKIUWMGOTRNW-MSOLQXFVSA-N	293.410	4.341	0	40	CIAB	
Cc1ccc2c(c1)[C@@H]1CCOc3ccccc3[C@H]1N2	2770665	XPWNAMSYQGXGNE-SJCJKPOMSA-N	251.329	4.028	0	40	CIAB	
O=C(N/C=C/c1ccccc1)OCc1ccc(Cl)cc1	3105656	DRNPYIKCLNQPRX-ZHACJKMWSA-N	287.746	4.237	0	40	CIAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1ccc(Cl)cc1	3233395	QACVDGGTRYMQGD-VXGBXAGGSA-N	297.851	4.222	0	40	CIAB	
COc1c2c(c(OC)c3ccccc13)[C@@H]1CC[C@H]2C1	5998721	LQSJDNGURRYRCK-PHIMTYICSA-N	254.329	4.222	0	40	CIAB	
COc1ccc(CNC/C=C/c2ccc(Cl)cc2)cc1	7541295	MXWIUTZCDXCMNX-NSCUHMNNSA-N	287.790	4.152	0	40	CIAB	
O=C(Nc1ccc2c3c(cccc13)CC2)c1cccc(F)c1	11002555	YJMVIDMQECCIOW-UHFFFAOYSA-N	291.325	4.330	0	40	CIAB	
CC[C@@H](NC(=O)NC1CCCC1)c1ccc(Cl)cc1	13330220	WCDWLLKLYQLDBX-CQSZACIVSA-N	280.799	4.033	0	40	CIAB	
C[C@@H](NC(=O)c1ccc(F)c(F)c1)c1ccc(Cl)cc1	20025653	CGGWUNTWLVGBDG-SECBINFHSA-N	295.716	4.109	0	40	CIAB	
Cc1ccccc1-c1nc(Cl)n(-c2ccc(F)cc2)n1	22125429	OGAMVIYZZZDUTO-UHFFFAOYSA-N	287.725	4.035	0	40	CIAB	
CC[C@@H](C)NC(=O)c1ccc(CSc2ccccc2)o1	32765505	OIGYHJZQEIZTRY-GFCCVEGCSA-N	289.400	4.100	0	40	CIAB	
COc1cc(CNc2cccc(C)c2)cc(Cl)c1OC	37185326	NSMFPEXWHQHJRM-UHFFFAOYSA-N	291.778	4.278	0	40	CIAB	
Cc1cccc(NC(=O)N2CC[C@@H](c3ccccc3)C2)c1	38935615	OJEQMJKTHGZVMW-MRXNPFEDSA-N	280.371	4.016	0	40	CIAB	
C[C@H](NC(=O)C1CCCCC1)c1ccc(C(F)(F)F)cc1	40071846	KYSLWNPNSVPJHM-NSHDSACASA-N	299.336	4.463	0	40	CIAB	
C[C@@H](CCc1ccccc1)N[C@@H](C)Cc1ccccc1	62169705	GDDSUMJFPAHCRT-IRXDYDNUSA-N	267.416	4.229	0	40	CIAB	
Cc1ccc(-c2csc([C@H]3CCCO3)n2)s1	136478378	BGDNQGIGRLJDAP-SNVBAGLBSA-N	251.376	4.032	0	40	CIAB	
O=C(c1ccc(Cl)cc1)N1[C@H]2CC[C@H]1CC(=C1CC1)C2	618256589	KJNIMGJBVAKVDH-HOTGVXAUSA-N	287.790	4.197	0	40	CIAB	
CC[C@@H](c1ccccc1)c1n[nH]c(-c2cccc(C)c2)n1	642882560	MMNVNDHCVCYPOI-INIZCTEOSA-N	277.371	4.322	0	40	CIAB	
Clc1ccc(SCc2cn3ccccc3n2)cc1	193590	PIRPQJDQZWBMJH-UHFFFAOYSA-N	274.776	4.280	0	40	CIAB	
C/C(Cl)=C\COc1cc(C)nc2c(C)cccc12	345868	IBCHRIMSQDJOIY-YRNVUSSQSA-N	261.752	4.373	0	40	CIAB	
COc1cc(OC)cc(-c2nc3cc(Cl)ccc3o2)c1	367781	REDXBODXJOKTST-UHFFFAOYSA-N	289.718	4.165	0	40	CIAB	
O=C(c1ccccc1)N(c1ccccc1)c1ccccc1O	1705271	VTCXXKFOLLSYCU-UHFFFAOYSA-N	289.334	4.371	0	40	CIAB	
O=C(Nc1ccc(F)cc1F)C12CC3CC(CC(C3)C1)C2	3897015	DONQIQIFDBZLBV-UHFFFAOYSA-N	291.341	4.120	0	40	CIAB	
Cc1cc2cc(CNC(=O)CCC3CCCC3)ccc2n1C	4061461	GHPSRLITHCRJPE-UHFFFAOYSA-N	298.430	4.073	0	40	CIAB	
O=[S@@](Nc1ccc(-c2ccccc2)cc1)c1ccccc1	4958240	VNNRYKUANTUENV-NRFANRHFSA-N	293.391	4.488	0	40	CIAB	
c1coc(C2=NN3[C@@H](C2)c2ccccc2OC32CCCC2)c1	5016976	OZQBQHXEBIJMLZ-HNNXBMFYSA-N	294.354	4.093	0	40	CIAB	
CCCCCCC(CCCCCC)NC[C@H](C)O	5523938	OVSPSIYSEFMWIX-HNNXBMFYSA-N	257.462	4.266	0	40	CIAB	
C[C@H](NCc1ccc(Br)cc1)c1ccccc1	5912043	KLNKNATWEARTSH-LBPRGKRZSA-N	290.204	4.300	0	40	CIAB	
CCCCCc1nn2cc(-c3ccc(F)cc3)nc2s1	6748234	IJDJADLTAHBVQJ-UHFFFAOYSA-N	289.379	4.330	0	40	CIAB	
Cc1cccc(CC(=O)Nc2cccc(Cl)c2C)c1	8382885	IZGKLGRHKYBUNT-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
C[C@H]1Cc2ccccc2N1C(=O)/C=C/c1ccccc1Cl	13596362	OGLNMHWZWCULTG-NHAQELONSA-N	297.785	4.331	0	40	CIAB	
COc1ccccc1[C@@H](CCNCc1ccco1)C(C)C	13684638	FBRMVAZDJSSLEE-INIZCTEOSA-N	287.403	4.208	0	40	CIAB	
Cc1cccc(O[C@@H](C)CNc2cc(C)ccc2C)c1	19737778	YVYXQWLJHLMCKU-INIZCTEOSA-N	269.388	4.491	0	40	CIAB	
CC[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc(C)cc1	20456887	NRSDLZQENMEVIC-RORWEDLISA-N	297.373	4.415	0	40	CIAB	
C[C@H]1C[C@H](C)CN(C(=O)c2occc2-c2ccccc2)C1	22896727	KNGWFWVIRHVBCH-KBPBESRZSA-N	283.371	4.065	0	40	CIAB	
c1ccc(-c2ccccc2OCC[C@@H]2CCCNC2)cc1	42772412	TVVWCKRBWVVXFN-INIZCTEOSA-N	281.399	4.122	0	40	CIAB	
Cc1ccsc1C(=O)Nc1ccc(OC(C)C)cc1	49226502	INMCRNUAQKZXCA-UHFFFAOYSA-N	275.373	4.096	0	40	CIAB	
COc1ccc2cc(C(=O)c3ccc(F)cc3)ccc2c1	49955614	CMNDZBKCRNCQQQ-UHFFFAOYSA-N	280.298	4.219	0	40	CIAB	
Cc1ccc(F)cc1NC(=S)Nc1ccc(F)c(F)c1	71761593	HQONTVHFLNZFEP-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
COc1cccc([C@@H](C)NCC2(c3ccccc3)CC2)c1	84656245	WBLJEOBNQZEEFG-OAHLLOKOSA-N	281.399	4.078	0	40	CIAB	
Fc1ccc(NC(=S)NC2CCCCCCC2)cc1F	225517552	GXJWAZBPZMFHON-UHFFFAOYSA-N	298.402	4.364	0	40	CIAB	
CCCCC[C@](C)(OC)C(=O)Nc1ccc(OCC)cc1	225621592	KRPBUPKJMNEJTG-KRWDZBQOSA-N	293.407	4.009	0	40	CIAB	
CCNc1ccc(N2CCCC[C@@H]2C)c(Cl)c1	226285018	WJQWXMCKSCPKFR-NSHDSACASA-N	252.789	4.151	0	40	CIAB	
CSCCC(=O)c1c(C)c(C)c(C)c(C)c1C	575358630	JKIOPOZYVDBLSZ-UHFFFAOYSA-N	250.407	4.165	0	40	CIAB	
CC1(C)[C@@H](C(=O)NC2CCCCC2)[C@@H]1C=C(Cl)Cl	41583	WIYLYWHEGQFEHP-CMPLNLGQSA-N	290.234	4.027	0	40	CIAB	
CC(C)(C)n1nc(C2CC2)cc1NC(=O)Nc1ccccc1	165428	XIYKNIDJDPIKEW-UHFFFAOYSA-N	298.390	4.160	0	40	CIAB	
O=C(c1ccccc1)c1ccc(-c2ccc(O)cc2)cc1	1593556	IURCXIQRULDEEY-UHFFFAOYSA-N	274.319	4.290	0	40	CIAB	
Cc1cc(Cl)cc2c1O[C@@H](c1ccccc1)N(C)C2	1644069	NPDFUCZJZWNTTR-INIZCTEOSA-N	273.763	4.171	0	40	CIAB	
O=C(Nc1nccs1)c1ccccc1Oc1ccccc1	3342233	JKBHTDNUOGLMEF-UHFFFAOYSA-N	296.351	4.188	0	40	CIAB	
CCCCCC[C@@H](C)S(=O)(=O)c1ccc(C)cc1	5524143	ZHXMMEILTHQGBR-CQSZACIVSA-N	268.422	4.128	0	40	CIAB	
COc1ccc(C2=C[C@H](c3ccccc3)SC(=N)N2)cc1	5916921	AYITWDXVKBAWAO-MRXNPFEDSA-N	296.395	4.049	0	40	CIAB	
CC1(C)C[C@H]2C[C@](C)(CN2C(=S)NC2CCCCC2)C1	6378221	PBRINRBAVCZOAH-YOEHRIQHSA-N	294.508	4.094	0	40	CIAB	
Cc1ccc2sc(NC(=O)c3cccs3)nc2c1C	6478582	AQQFLAZSUINIQH-UHFFFAOYSA-N	288.397	4.227	0	40	CIAB	
NC[C@@H](c1c(F)cccc1Cl)c1c[nH]c2ccccc12	6645706	FMWRUNBSHPPKHP-LLVKDONJSA-N	288.753	4.051	0	40	CIAB	
CC(C)(C)c1cc(C(=O)Nc2ccc(Cl)cc2)ccn1	6882958	KVRYEHSCKXZKAY-UHFFFAOYSA-N	288.778	4.285	0	40	CIAB	
CCCNCc1ccc(OCc2ccccc2C)c(OC)c1	7262363	DNCOGCVZPZTBJJ-UHFFFAOYSA-N	299.414	4.082	0	40	CIAB	
C[C@@H](Sc1nnc(NC2CC2)s1)c1ccc(F)cc1	9049438	IHNSGJVTAXBVKD-MRVPVSSYSA-N	295.408	4.105	0	40	CIAB	
CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2ccc3cc[nH]c3c2)C1	9134829	MGXIIXQIKRNOLY-KXBFYZLASA-N	296.414	4.209	0	40	CIAB	
O=C(c1cc2ccccc2[nH]1)N1CCC[C@H]1c1ccccc1	9957691	ZOCNPNSUNZODJD-SFHVURJKSA-N	290.366	4.145	0	40	CIAB	
CC(C)C[C@@H](NC(=O)c1cccs1)c1ccccc1	21835428	AWFHLQVILFFGSY-CQSZACIVSA-N	273.401	4.265	0	40	CIAB	
CC(C)=CC(=O)Nc1ccccc1Cc1ccccc1	40049294	SLTYFOMHDUROIK-UHFFFAOYSA-N	265.356	4.182	0	40	CIAB	
CCC(CC)C(=O)N[C@H]1CC(C)(C)Cc2oc(C)cc21	48781940	DBLVQWYQEMGGDC-AWEZNQCLSA-N	277.408	4.154	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1ccc(S)nc1C	72218404	YSSPZGHKWXFHMR-CQSZACIVSA-N	264.438	4.006	0	40	CIAB	
Cc1ncc(CN2[C@@H](C)Cc3cc(F)ccc3[C@@H]2C)s1	95455779	FQPFZENFXVNETH-QWRGUYRKSA-N	290.407	4.098	0	40	CIAB	
Cc1ccc(COc2cc(F)ccc2Br)cc1	95915360	MMXVCFBFNZVEIP-UHFFFAOYSA-N	295.151	4.476	0	40	CIAB	
Cc1nnc([C@H](C)Nc2cccc(CSC(C)C)c2)o1	96437118	PZCRQDMEZVYBTB-NSHDSACASA-N	291.420	4.193	0	40	CIAB	
CCCCN1C=CC(=C(N=O)c2ccccc2)C=C1	136258291	JETYPRPDEPXTJI-UHFFFAOYSA-N	254.333	4.307	0	40	CIAB	
Cc1ccc(CCCNC(=O)c2cc(C)c(C)cc2C)cc1	225644898	JLNPDTSPRDCVIB-UHFFFAOYSA-N	295.426	4.283	0	40	CIAB	
CC(C)(C)OC(=O)n1ccc2c(C(F)F)cccc21	225737235	IUABYDQQNWHNLC-UHFFFAOYSA-N	267.275	4.362	0	40	CIAB	
CC[C@H](C)N1c2c(OC)cc(C=O)cc2[C@H](C)CC1(C)C	260619589	OBSVVJOTFIEWMI-OLZOCXBDSA-N	289.419	4.398	0	40	CIAB	
COc1cc(C(=O)CCC2CCCC2)cc(F)c1F	575358239	ORMOYBUVQNDCQS-UHFFFAOYSA-N	268.303	4.127	0	40	CIAB	
COc1ccc2[nH]c3c(c2c1)C(C)(C)c1ccccc1-3	343173	OPEXEUKASYRBJN-UHFFFAOYSA-N	263.340	4.483	0	40	CIAB	
CSc1nc(C2CC2)nc2sc3c(c12)CC[C@@H](C)C3	414464	RBDUOLUFQXMGJW-MRVPVSSYSA-N	290.457	4.415	0	40	CIAB	
Cc1ccc(S[C@H](C)C(=O)NCc2ccccc2C)cc1	555018	BSJYSTRZISVQND-OAHLLOKOSA-N	299.439	4.100	0	40	CIAB	
Cc1ccc(C(=O)Nc2c(C)cccc2C)c(C)c1	557890	SUJSHWPJOGAODU-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
COc1cnc(-c2ccccc2)nc1Sc1ccccc1	1406860	RSHKKMWFAQVJQG-UHFFFAOYSA-N	294.379	4.303	0	40	CIAB	
COc1ccc2c(c1)CCC1=C2CC[C@@]2(C)C1=CCC[C@H]2O	1713933	GCSVNNSSUFCOCR-UXHICEINSA-N	296.410	4.276	0	40	CIAB	biogenic
CCCCc1ccc(C(=O)Oc2ccc(C(C)=O)cc2)cc1	2022928	NHGUUMUZJUFKLV-UHFFFAOYSA-N	296.366	4.451	0	40	CIAB	biogenic
CC[C@@H](C)C(=O)Nc1ccccc1-c1ccccc1	2030879	ROEPDDRBVKSWEN-CYBMUJFWSA-N	253.345	4.338	0	40	CIAB	
CCC(=O)Oc1ccc(-c2nc3ccccc3s2)cc1	5001123	YZLZTJHKOFQUIW-UHFFFAOYSA-N	283.352	4.279	0	40	CIAB	
Cc1ccc([C@H]2C[C@@H]2C(=O)c2ccc(F)cc2)cc1	5617846	BCWKXUBOCGYCNB-CVEARBPZSA-N	254.304	4.121	0	40	CIAB	
O=C(NC(c1ccccc1)c1ccccc1)C1CCCCC1	5946623	VDMOKCQFTSQZMB-UHFFFAOYSA-N	293.410	4.473	0	40	CIAB	
CCc1ccc(NC(=O)c2cc3cc(OC)ccc3o2)cc1	8086750	VJCDVKWMOSNXSC-UHFFFAOYSA-N	295.338	4.256	0	40	CIAB	
Clc1cccc(CSc2nnc(NC3CC3)s2)c1	9049948	GQPCFUMTRTWDBQ-UHFFFAOYSA-N	297.836	4.058	0	40	CIAB	
COc1cc(C=O)cc(Cl)c1OCc1ccccc1C	11862653	NUSBLEOSEXVTGZ-UHFFFAOYSA-N	290.746	4.049	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1	13673576	UYLUQRRLCVZBPP-MRXNPFEDSA-N	295.382	4.027	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc3c(c2)CCC3)c(C)s1	14167544	ZCYFKILVRJZKHH-UHFFFAOYSA-N	271.385	4.106	0	40	CIAB	
CCOc1cc(CNc2ccc(F)c(Cl)c2)ccc1O	20310615	TXAOOHYWKAPWFK-UHFFFAOYSA-N	295.741	4.196	0	40	CIAB	
CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)N(C)c1ccccc1	30863066	CNUFFPFRLSKHKF-GOSISDBHSA-N	297.398	4.124	0	40	CIAB	
C[C@H]1C[C@@H]1C(=O)Nc1ccccc1-c1cccs1	32857919	HGTJDZYTGMNZDE-JQWIXIFHSA-N	257.358	4.010	0	40	CIAB	
CC[C@@H](C)SCC(=O)c1cccc(Br)c1	35182685	QZVYTCHBIDMRMA-SECBINFHSA-N	287.222	4.164	0	40	CIAB	
CC(=O)Oc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1	43209868	QINXEYKCZVHJIU-UHFFFAOYSA-N	296.366	4.140	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cc(F)ccc2F)c(C)c1	51354396	ZOZHOLNBYSIWFO-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)CCc1ccccc1	55199860	AFTWXEGFPRWDSI-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
CCOc1ccc(NC(=O)C(C)(C)Cc2ccccc2)cc1	62040328	RLTYAPITDPBSQK-UHFFFAOYSA-N	297.398	4.293	0	40	CIAB	
CC[C@@H](C)Nc1ncccc1[C@@H]1CCCCN1CC(C)C	72213431	XOAVLONQJKSDTM-WBVHZDCISA-N	289.467	4.475	0	40	CIAB	
Cc1cc(C(=O)c2cccc(C)c2C)ccc1Cl	95916513	LZDYDLCOKRLRPD-UHFFFAOYSA-N	258.748	4.496	0	40	CIAB	
C[C@@H](c1ccccn1)N1CCC2(CCCCC2)CC1	95964128	HOHWKUYXPVKDAH-HNNXBMFYSA-N	258.409	4.189	0	40	CIAB	
CCN1C(=O)[C@H](Cc2ccccc2Cl)c2ccccc21	101014315	DAQNATDWGAJLED-CQSZACIVSA-N	285.774	4.033	0	40	CIAB	
Cc1ccnc(Nc2ccc(C)c(Br)c2)c1	199713018	MFFHUDHXXCAKHZ-UHFFFAOYSA-N	277.165	4.205	0	40	CIAB	
Cc1c(N)cccc1-c1nc2cc(Cl)cc(Cl)c2[nH]1	216919506	POZBPJFZUAJPQI-UHFFFAOYSA-N	292.169	4.427	0	40	CIAB	
COc1cc2c(cc1C=O)[C@@H](C)CC(C)(C)N2C(C)C	223181441	HTPBKBRKTPOYAS-LBPRGKRZSA-N	275.392	4.008	0	40	CIAB	
CCC[C@@](C)(OC)C(=O)Nc1ccc(O[C@H](C)CC)cc1	225610191	AASQBGMHKJNMGN-CXAGYDPISA-N	293.407	4.008	0	40	CIAB	
CC[C@H](C)n1c(C=O)ccc1CCc1ccccc1	226028444	ZUKHUQLWZHBGCE-AWEZNQCLSA-N	255.361	4.057	0	40	CIAB	
CCC(CC)C(=O)c1ccc(F)cc1C(F)(F)F	382726552	QSRUVLGVXMBGCI-UHFFFAOYSA-N	262.246	4.463	0	40	CIAB	
CCN(CC)c1ccc(C(=O)C2CCCCC2)cc1	575358004	AKLPEAOKBWTNDL-UHFFFAOYSA-N	259.393	4.296	0	40	CIAB	
CC(C)C[C@@H]1COC(c2cc3ccccc3s2)=N1	2297735867	HVZFWIXHCKUXTO-GFCCVEGCSA-N	259.374	4.093	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2cc(C)nc3ccccc23)c1	411544	JWGWMWMXDWIVPE-UHFFFAOYSA-N	290.366	4.412	0	40	CIAB	
CC[C@H](C)NC(=O)[C@@H](Sc1ccccc1)c1ccccc1	484449	QKVHXYWVAUAHEO-YOEHRIQHSA-N	299.439	4.435	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1C(=O)c1cccc2ccccc12	1030578	YPNBAKMANJDNMS-CQSZACIVSA-N	287.362	4.431	0	40	CIAB	
O=Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccn12	1527040	QXGVXBUPBWOEMR-UHFFFAOYSA-N	291.137	4.121	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1cccc(C(=O)OCC)c1	2057631	FGIQJLYIDVVQPJ-ZDUSSCGKSA-N	291.391	4.018	0	40	CIAB	
Cc1ccccc1CCC(=O)c1ccc(F)cc1F	2516402	OEOOSHFOYQASKC-UHFFFAOYSA-N	260.283	4.089	0	40	CIAB	
O=C(CCC1CCCCC1)Oc1ccc(F)cc1	3223011	IUGRZPBQIGEKFM-UHFFFAOYSA-N	250.313	4.092	0	40	CIAB	
CCCCN(CCCC)CCCC(OCC)OCC	4775731	NIEZRBTWRRFSET-UHFFFAOYSA-N	273.461	4.068	0	40	CIAB	
CC[C@@H](C)N(C(=O)[C@@H]1C[C@@H]1c1ccccc1)[C@H](C)CC	6115806	ABQNAAQLVWCJSU-MUIFIZLQSA-N	273.420	4.216	0	40	CIAB	
Cc1ccsc1/C=C/c1cc(C(=O)O)c2ccccc2n1	6430638	SBELIEIIZIQLJO-VOTSOKGWSA-N	295.363	4.473	0	40	CIAB	
Cc1ccc2c(c1C)NC(=O)C[C@@H]2c1cccc(F)c1F	6820196	RZSIVRYPHQPFCD-CYBMUJFWSA-N	287.309	4.056	0	40	CIAB	
CC[C@@H](CNC(=O)c1ccc(Cl)cc1)c1ccccc1	8407019	ROGKVLNFZHCUMW-ZDUSSCGKSA-N	287.790	4.264	0	40	CIAB	
Cc1nc(C)c(C(=O)Nc2c(C)cccc2C(C)C)s1	8428081	LAFGTEAGOBBFAT-UHFFFAOYSA-N	288.416	4.444	0	40	CIAB	
Cc1cc(C)c2c(O)c(CN3CCCCCC3)c(C)nc2c1	8717412	QBHBYTRWEVHFCU-UHFFFAOYSA-N	298.430	4.242	0	40	CIAB	
O=C(NC1CCCCCC1)c1cc2c(F)cccc2s1	9219385	FLXHUVJGPWEJPT-UHFFFAOYSA-N	291.391	4.493	0	40	CIAB	
O=C(/C=C/c1ccccc1)N1CCC[C@@H]1c1ccccc1	9894926	WLKGGFAJZATINN-KAUXGEHWSA-N	277.367	4.064	0	40	CIAB	
Nc1sc2ccccc2c(=O)c1-c1ccc(Cl)cc1	11692169	OPIWPTTVNXNEAN-UHFFFAOYSA-N	287.771	4.164	0	40	CIAB	
O=C(Nc1cccc(Cl)c1F)c1ccc(Cl)s1	14247611	LDOFEDGMONPKLO-UHFFFAOYSA-N	290.146	4.446	0	40	CIAB	
O=C(Nc1ccc2c(c1)Cc1ccccc1-2)NC1CCCC1	31029464	JRDDPVJINYCODK-UHFFFAOYSA-N	292.382	4.322	0	40	CIAB	
O=C(O)CC/C(=C/c1ccco1)c1nc2ccccc2s1	33573524	FTNZCNLGUCNOKN-KHPPLWFESA-N	299.351	4.295	0	40	CIAB	
Cc1ccc(C(=O)c2c(F)cccc2Cl)c(C)c1	37355246	VBFZCLKJUDZTND-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(-c3cccs3)[nH]n2)cc1C	51315634	HNIFSNWYGWXTRD-UHFFFAOYSA-N	297.383	4.007	0	40	CIAB	
Cc1nc(COc2cc(Cl)ccc2Cl)cs1	58214379	VAJWJVGZMDWIHT-UHFFFAOYSA-N	274.172	4.337	0	40	CIAB	
Cc1ccc([S@](=O)/C(F)=C/c2ccccc2)cc1	68713480	FKIXGSVTAKLSEQ-HAZIXKIPSA-N	260.333	4.071	0	40	CIAB	
Cc1cccc([C@H]2CCCCN2Cc2ccccc2)n1	72211104	KYGVHXXECWHFDA-GOSISDBHSA-N	266.388	4.117	0	40	CIAB	
CCc1cccc(NC(=S)N2CCCc3ccccc32)c1	72332212	RGXNNJFXJMCNNC-UHFFFAOYSA-N	296.439	4.399	0	40	CIAB	
CC[C@H](NCc1cccs1)c1cc(F)ccc1F	77454722	LPXBYGFWTIHTRD-AWEZNQCLSA-N	267.344	4.267	0	40	CIAB	
CC1(C)CCN(C(=O)c2ccc(F)cc2)c2ccccc21	96100829	MCTRCBXCOYMMCI-UHFFFAOYSA-N	283.346	4.154	0	40	CIAB	
Cn1/c(=N\c2ccc(Cl)cc2)sc2ccccc21	102934286	REKRGCCHFORPEM-JQIJEIRASA-N	274.776	4.126	0	40	CIAB	
Cc1ccc(C(=O)NCc2cccc(OC(C)C)c2)cc1C	223101114	QGVUICSAQZFFLP-UHFFFAOYSA-N	297.398	4.021	0	40	CIAB	
CCc1ccc(CC(=O)N[C@H](C)c2ccc(CC)cc2)cc1	224996869	FUOVEZBOPFGRFF-OAHLLOKOSA-N	295.426	4.231	0	40	CIAB	
CC[C@H](NC(=S)Nc1ncccc1C)c1ccccc1C	225759126	HBNSIIHPAFGSII-HNNXBMFYSA-N	299.443	4.136	0	40	CIAB	
O=c1oc2ccccc2cc1-c1cccc(-n2cccc2)c1	226280660	IHEIAQIEQMMRFJ-UHFFFAOYSA-N	287.318	4.251	0	40	CIAB	
CC(C)(C)SC[C@H]1CCCCN1C(=O)[C@H]1CC=CCC1	390830959	OPOBYQMGRYHRRT-LSDHHAIUSA-N	295.492	4.256	0	40	CIAB	
CCNC(=O)Nc1ccc(Oc2ccccc2Cl)cc1	408568373	SYPWWZLGLQPMST-UHFFFAOYSA-N	290.750	4.274	0	40	CIAB	
CCOc1ccc(C(=S)NCc2ccc(CC)cc2)cc1	408571718	DGDDHUBUWGDNSE-UHFFFAOYSA-N	299.439	4.113	0	40	CIAB	
CCCN1C(=O)S/C(=C/c2c(C)cc(C)cc2C)C1=O	409233149	RANOGYBBXBHYRD-NTEUORMPSA-N	289.400	4.058	0	40	CIAB	
CCC(C)(C)C(=O)c1ccc(OC(F)(F)F)c(F)c1	575360388	FJCNFTDBSTXDFH-UHFFFAOYSA-N	278.245	4.343	0	40	CIAB	
Cc1ccccc1NC(=O)c1scc2c1CCCC2	140223	JTKJSUDRYFMQDG-UHFFFAOYSA-N	271.385	4.188	0	40	CIAB	
C[C@@H]1C[C@@H](C)CN(C(=O)Nc2cccc3ccccc23)C1	371831	AIKGYVVYFJMZCT-ZIAGYGMSSA-N	282.387	4.350	0	40	CIAB	
CCOC(=O)c1cc2cc3cc(C)cc(C)c3nc2s1	422381	KHWDTHAUGUSOFW-UHFFFAOYSA-N	285.368	4.243	0	40	CIAB	
O=C(/C=C/c1ccc(F)cc1)Nc1cccc(Cl)c1	512791	ORQLTDJNKTVGKK-RMKNXTFCSA-N	275.710	4.131	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(Cl)cc2C)cc1	577997	LFAAGUBBZHCVOK-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
Cc1nn2c(C(F)(F)F)cc(C(C)(C)C)nc2c1Cl	2786471	LGKDOWDFUXXZAP-UHFFFAOYSA-N	291.704	4.007	0	40	CIAB	
Fc1ccc(Cl)cc1Nc1ncnc2sccc12	3418766	YJHVFCBGJUOLRU-UHFFFAOYSA-N	279.727	4.227	0	40	CIAB	
Cc1ccc(SCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1C	3456724	NBZRXRDRHIOFKW-XJKSGUPXSA-N	291.460	4.090	0	40	CIAB	
COc1cccc2c1CCC1=C2CC[C@H]2C[C@@H](O)CC[C@]12C	4529715	MMEWPAVSFKMBDM-YRVVQQKDSA-N	298.426	4.356	0	40	CIAB	
CCOC(=O)c1cc2sc(-c3ccccc3)cc2[nH]1	5000440	ICVAUIORPJTFBU-UHFFFAOYSA-N	271.341	4.073	0	40	CIAB	
Cc1ccccc1NC(=O)c1cc(Cl)ccc1F	7069914	QQFRYTCMHQMJDH-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CC1(C)CN=C(SCc2ccc(C(C)(C)C)cc2)NC1	7760092	ZWXXHPLDWSSJPG-UHFFFAOYSA-N	290.476	4.203	0	40	CIAB	
O=C(O)c1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1	8321202	NCZKGCUKJPGBTM-FPYGCLRLSA-N	299.713	4.350	0	40	CIAB	
Cc1ccc(CNC(=O)c2ccccc2SC(C)C)cc1	8497643	NWMRZTZEZMJKCH-UHFFFAOYSA-N	299.439	4.426	0	40	CIAB	
CCCC(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1	9452953	WFLPWKAFJPTQOS-UHFFFAOYSA-N	285.372	4.030	0	40	CIAB	
Clc1ccc(-c2ccc(NC3CCCC3)nn2)cc1	12389466	PKYLCFXMPVUBSC-UHFFFAOYSA-N	273.767	4.152	0	40	CIAB	
CCOc1ccc(-c2nc3n(c2C)Cc2ccccc2-3)cc1	12523760	CBJDEFUJKNLIGJ-UHFFFAOYSA-N	290.366	4.286	0	40	CIAB	
CC(C)[C@@H](C(=O)Nc1ccncc1)c1ccc(Cl)cc1	12747796	ULEUQKCXZJBHSC-OAHLLOKOSA-N	288.778	4.113	0	40	CIAB	
CC[C@H](C)C(=O)Nc1ccc(Oc2ccccc2OC)cc1	12778278	SWYHICRYEPNJFH-ZDUSSCGKSA-N	299.370	4.472	0	40	CIAB	
Cc1ccc(NC(=O)CCc2nc3ccccc3s2)cc1	14426911	UVDLEHWYHCNXJE-UHFFFAOYSA-N	296.395	4.176	0	40	CIAB	
Cc1cc(C)c(C(=O)Nc2ccc(O)c(Cl)c2)c(C)c1	26787344	GWGZLHAPXXCYCA-UHFFFAOYSA-N	289.762	4.223	0	40	CIAB	
O=C(N[C@@H](c1cccs1)C1CCCC1)c1cccs1	31806253	AIFKIPJJOBMTKK-CQSZACIVSA-N	291.441	4.471	0	40	CIAB	
Cc1occc1C(=O)N[C@H](c1cccs1)C1CCCC1	32396941	SWWITSUTMLMRNQ-HNNXBMFYSA-N	289.400	4.311	0	40	CIAB	
Cc1ccc2oc([C@H]3CCN(Cc4ccccc4)C3)nc2c1	35446468	QRMYJEWQDHXKPM-INIZCTEOSA-N	292.382	4.126	0	40	CIAB	biogenic,in-vitro
Cc1ccc(C(C)C)cc1O[C@@H](C(=O)O)c1ccccc1	35663454	TYACYRFQMPYCCJ-QGZVFWFLSA-N	284.355	4.323	0	40	CIAB	in-vitro
C=CC(=O)Nc1cc(-c2nc3ccccc3s2)ccc1C	67207125	NBIRWCQVKCRZGN-UHFFFAOYSA-N	294.379	4.396	0	40	CIAB	
COc1ccc(CN[C@@H](CC(C)C)c2ccccc2)cc1O	71831327	RZLBLFLBDQFPGF-KRWDZBQOSA-N	299.414	4.278	0	40	CIAB	
CC[C@@H](C)Nc1ccc([C@H]2CCCN2CC(C)C)cn1	72213511	YMXKXDZFMYZWNM-GDBMZVCRSA-N	275.440	4.085	0	40	CIAB	
CCN1CCCC[C@@H]1c1ccc(N2CCCCCC2)nc1	72216658	FVBIINVIYBUHJR-QGZVFWFLSA-N	287.451	4.009	0	40	CIAB	
C[C@H]1CC[C@@H](C)N1C(=O)c1ccc(-c2ccccc2)cc1	84689455	MHWAVENMJCXOJJ-GASCZTMLSA-N	279.383	4.367	0	40	CIAB	
CC(C)(C)C(=O)Nc1c2c(nc3ccccc13)CCCC2	95115852	WMJRHDDXDSEJJP-UHFFFAOYSA-N	282.387	4.098	0	40	CIAB	
ClC1(Cl)[C@H]2C[C@@H]([C@@H]3[C@@H]4C=C[C@H](C4)[C@@H]23)C1(Cl)Cl	104077730	HMEMJPVHSNEBFH-GWRHWDGRSA-N	298.040	4.422	0	40	CIAB	
C[Si](C)(C)C(c1ccccc1C(=O)O)[Si](C)(C)C	195752785	HPSVWKWPRRFDAA-UHFFFAOYSA-N	280.516	4.223	0	40	CIAB	
Cc1ccnc(Nc2cccc(C(F)(F)F)c2F)c1	228951069	OLGGGDMEMSEPNP-UHFFFAOYSA-N	270.229	4.292	0	40	CIAB	
O=C(CCCCl)c1cc(Cl)cc(Cl)c1	382675184	NASFTTIRXGIGFA-UHFFFAOYSA-N	251.540	4.195	0	40	CIAB	
O=C(c1cccc(F)c1)N1[C@H]2CC[C@H]1CC(=C1CCC1)C2	1775970683	JUHQNVYACZJERP-IRXDYDNUSA-N	285.362	4.073	0	40	CIAB	
CC(C)(C)SC1=NN=CC1(C(F)(F)F)C(F)(F)F	56272	ZPROGTIACCYDPO-UHFFFAOYSA-N	292.248	4.027	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	171066	MEQWGTBCTHCERR-UHFFFAOYSA-N	265.139	4.419	0	40	CIAB	biogenic
CC(C)CC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1	188880	PSMGSVNANJDIPF-UHFFFAOYSA-N	294.354	4.479	0	40	CIAB	
COc1cccc(Nc2nc(-c3cccc(N)c3)cs2)c1	321699	UMMMLWJNXUYSKX-UHFFFAOYSA-N	297.383	4.145	0	40	CIAB	
CCCC(=O)Nc1c(CC)c(CCC)nc2ccccc12	333846	VVYYASPFZKXDFZ-UHFFFAOYSA-N	284.403	4.488	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1	335800	HUQDLXDEERRJKZ-UHFFFAOYSA-N	257.308	4.201	0	40	CIAB	
Cc1cccc(OC(=O)Cc2ccc(Cl)cc2)c1C	363948	OKGANQIFWDBRJF-UHFFFAOYSA-N	274.747	4.105	0	40	CIAB	
Fc1ccc(N2COc3ccc4ccccc4c3C2)cc1	528929	SWOYDMPVYKQBBK-UHFFFAOYSA-N	279.314	4.335	0	40	CIAB	
CCCCO[C@@H](C)O[C@@H](CC)c1ccc2c(c1)OCO2	1652141	SCOFMOATLHSRRS-OCCSQVGLSA-N	280.364	4.046	0	40	CIAB	
CCOC(Cn1c2ccccc2c2ccccc21)OCC	2252023	LKPOZQBIMXOJIZ-UHFFFAOYSA-N	283.371	4.194	0	40	CIAB	
COP(=O)(OC)[C@@H](Nc1ccccc1)c1ccccc1	2300314	HXLFNEYNCOMDHY-OAHLLOKOSA-N	291.287	4.283	0	40	CIAB	
COc1ccc(-c2nc(Cl)c3cc(C)ccc3n2)cc1	2527413	SBQDBXIVANEOPQ-UHFFFAOYSA-N	284.746	4.267	0	40	CIAB	
O=P(CCCO)(Cc1ccccc1)Cc1ccccc1	3099490	LEAKRWDTUXYLME-UHFFFAOYSA-N	288.327	4.132	0	40	CIAB	
CSc1cccc(NC(=O)c2ccc(Cl)s2)c1	3165968	CFRLFCGQFKCAAW-UHFFFAOYSA-N	283.805	4.376	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)Cc1cccc(OC)c1	3553634	RHYMVMFNUKKQBJ-AWEZNQCLSA-N	297.398	4.390	0	40	CIAB	
C[C@@H]1CC[C@@](C)(COC(=O)Cc2ccccc2)C1(C)C	3846160	UZMGCZJATOOZQP-KDOFPFPSSA-N	274.404	4.235	0	40	CIAB	biogenic
O=C(Nc1ccc(F)cc1)c1ccc(-c2ccc(F)cc2)o1	4538708	QEASVSRDOXIADS-UHFFFAOYSA-N	299.276	4.477	0	40	CIAB	
CCC[C@H]1O[C@@H](c2ccc(OCC)cc2)OC[C@@H]1CC	4775029	QSGLERBNFNPYRB-XKQJLSEDSA-N	278.392	4.326	0	40	CIAB	
Fc1ccc2c(c1)[C@H]1OCCC[C@@H]1[C@@H](c1ccccc1)N2	4997838	FTARFUAQODEMLY-OLMNPRSZSA-N	283.346	4.460	0	40	CIAB	
COc1ccc(Br)c(CCC(C)C)c1OC	5051875	VEEAZUKLNNZVRE-UHFFFAOYSA-N	287.197	4.055	0	40	CIAB	
O=C(CCSc1ccc(F)cc1)Nc1ccc(F)cc1	5192913	LRZLXNKNWNLJNB-UHFFFAOYSA-N	293.338	4.086	0	40	CIAB	
Cc1ccc2c(C(=O)CN3[C@H](C)CCC[C@H]3C)c(C)[nH]c2c1	5532753	NUOGZNCSIVXAOD-ZIAGYGMSSA-N	298.430	4.230	0	40	CIAB	
CC1=C[C@H](C)[C@@](C)([C@H]2O[C@@H](C)CC(C)(C)O2)CC1	5954651	SCSBONVORAHFCA-YXWQFLTLSA-N	252.398	4.299	0	40	CIAB	
CCCn1c(C)c(C(=O)OC)c2cc(O)c3ccccc3c21	6311389	IUZQWNNOHRKDHH-UHFFFAOYSA-N	297.354	4.005	0	40	CIAB	
c1ccc(CSCCc2nc(-c3ccccc3)no2)cc1	7686087	ZABGHRJANWYCOZ-UHFFFAOYSA-N	296.395	4.213	0	40	CIAB	
Cc1ccccc1NCc1ccc(Br)cc1	8701744	JVCJWRJUKATDHN-UHFFFAOYSA-N	276.177	4.370	0	40	CIAB	
O=C(OCc1cccnc1)c1ccc(-c2ccccc2)cc1	12558090	UUCLSTYWXOSTQI-UHFFFAOYSA-N	289.334	4.106	0	40	CIAB	
O=C(NCC1CCCCC1)c1cc2c(F)cccc2s1	12614840	STNZOHHDIHOSDO-UHFFFAOYSA-N	291.391	4.351	0	40	CIAB	
Cc1ccc(/C=C/C(=O)N[C@@H](C)c2cc3ccccc3o2)o1	12924807	OGNUBLYYDGVISH-LXKVQUBZSA-N	295.338	4.225	0	40	CIAB	
C[C@H](NC(=O)Nc1ccccc1)c1ccc(Cl)s1	13744622	HDVQAVPBHHGLCP-VIFPVBQESA-N	280.780	4.284	0	40	CIAB	
COc1ccc(NCc2cccc(C)c2)cc1Cl	19738092	YUNPZJXJRQGDTG-UHFFFAOYSA-N	261.752	4.269	0	40	CIAB	
COc1ccc(Cl)cc1NCc1ccsc1	19914089	NNYFGSGYKXMSFF-UHFFFAOYSA-N	253.754	4.022	0	40	CIAB	
Cc1ccc(-n2nc(-c3cccc(C)c3)nc2Cl)cc1	22125263	IPGFDZAJEPKQGJ-UHFFFAOYSA-N	283.762	4.205	0	40	CIAB	
C[C@@H](NC(=O)[C@H]1CC=CCC1)c1ccc(C(F)(F)F)cc1	30116770	BYMQFQRRTNYPOA-YPMHNXCESA-N	297.320	4.239	0	40	CIAB	
CCc1ccc(C(=O)N[C@H](C)c2ccc(Cl)s2)o1	32824762	OSKWKZXJRXAHPV-MRVPVSSYSA-N	283.780	4.048	0	40	CIAB	
Cc1cc(C(=O)N2CCC[C@@H]2c2ccsc2)c(C)s1	32931116	RQRQFWYNVVILEC-CQSZACIVSA-N	291.441	4.404	0	40	CIAB	
CC(C)[C@@H](NC(=O)c1ccc2cc[nH]c2c1)c1cccs1	33230477	CMWGKNZNCYRCDS-MRXNPFEDSA-N	298.411	4.357	0	40	CIAB	
Cc1ccc(NC(=O)N2CCC[C@H]2c2ccsc2)cc1	40527911	XLBPRZQNHNKUBO-HNNXBMFYSA-N	286.400	4.426	0	40	CIAB	
CC(C)(C)CC(C)(C)c1ccc(O[C@H]2CCNC2)cc1	42782872	FENFCQMTHWZYBX-INIZCTEOSA-N	275.436	4.141	0	40	CIAB	
CCc1ccc(NC(=O)N[C@@H]2CCc3ccccc32)cc1	44845481	VQSHLKNFTPRSPP-QGZVFWFLSA-N	280.371	4.058	0	40	CIAB	
Cc1ccc(F)c2c(Nc3cccc(C(=O)O)c3)ccnc12	64874845	NKRXJPXRFOPEHY-UHFFFAOYSA-N	296.301	4.124	0	40	CIAB	
CCN(CC)CCNc1nc2c(C)ccc(Cl)c2s1	70635284	BDKFGCVJACHNTO-UHFFFAOYSA-N	297.855	4.012	0	40	CIAB	
CCCCCOc1cc(C(=O)C(F)(F)F)cc(F)c1F	95732735	SOKWTFICJUQAMZ-UHFFFAOYSA-N	296.235	4.279	0	40	CIAB	
CC[C@H](NC(=O)Cc1ccc(C)cc1)c1ccc(C)c(C)c1	219274934	ZCLICVGMPTXDPN-IBGZPJMESA-N	295.426	4.422	0	40	CIAB	
Cc1ccc(NC(=O)c2conc2-c2ccccc2)c(C)c1	225870877	WVAKARLZJLKFTQ-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Clc1ccc(Nc2nc(C3CC3)cs2)cc1	108758	ZFBCAPDBULKKPX-UHFFFAOYSA-N	250.754	4.418	0	40	CIAB	aggregator
CC(=O)OC[C@@H]1CC=C(CCC=C(C)C)C[C@@H]1C	4026782	RSFCCMQCPZRTHX-BBRMVZONSA-N	250.382	4.268	0	40	CIAB	biogenic
CC1=[N+](C)C(C)(C)[C@@H](C)c2ccc3ccccc3c21	4548122	HYPCVVNHRYGSTR-LBPRGKRZSA-N	252.381	4.187	0	40	CIAB	
CCN(C(=S)Nc1ccc(C)c(F)c1)C1CCCCC1	7351302	VJNRVKHDYRSDKY-UHFFFAOYSA-N	294.439	4.486	0	40	CIAB	
Cc1sc(NC(C)C)nc1-c1ccc(F)cc1	7763085	NLJXTSMVPKRJEE-UHFFFAOYSA-N	250.342	4.078	0	40	CIAB	
CCSC(=S)NN(c1ccccc1)c1ccccc1	8479234	AACSEVODTPTDDL-UHFFFAOYSA-N	288.441	4.367	0	40	CIAB	
CC(C)[C@@H]1O[C@@H](/C=C/c2ccccc2)OCC1(C)C	12671430	XFPWGDOQIRBMFK-ISEXYEMMSA-N	260.377	4.124	0	40	CIAB	in-vitro
c1ccc([C@@H]2[C@@H](NCc3ccncc3)[C@H]3CCCC[C@H]32)cc1	19373885	HHQIZBCPNJJMHI-FYQPLNBISA-N	292.426	4.144	0	40	CIAB	
CCOc1ccc(NCCOc2cc(C)cc(C)c2)cc1	19737664	CJVHXQZOROVUMU-UHFFFAOYSA-N	285.387	4.193	0	40	CIAB	
C=C1C[C@@H]2[C@@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@@]2(C)C=CC(=O)C=C12	38599424	BFYIZQONLCFLEV-AFJOWOCMSA-N	296.410	4.030	0	40	CIAB	
O=C(Nc1c(F)cccc1F)c1ccc(Cl)cc1F	51202475	QVFZXHYIHUEYRC-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
CCSCCN1CCCC[C@H]1c1nc2ccccc2o1	79110808	DJOFLBFYBOZVCW-AWEZNQCLSA-N	290.432	4.108	0	40	CIAB	
COc1ccc(-c2ccc(Br)cc2)cc1F	84197765	BUCAWZLRQTVEHM-UHFFFAOYSA-N	281.124	4.264	0	40	CIAB	
CCCC(CCC)C(=O)c1cc(OC)ccc1OC	211792890	VCYMGGPMRVNMMI-UHFFFAOYSA-N	264.365	4.103	0	40	CIAB	
CCc1ccc(CC(=O)N[C@@H](CC)c2ccc(C)cc2)cc1	225391104	HDFJQPDFZYRGSJ-IBGZPJMESA-N	295.426	4.367	0	40	CIAB	
Nc1cc(-c2ncc(-c3ccccc3)o2)ccc1Cl	226102997	BRYMWJPEJJPXOW-UHFFFAOYSA-N	270.719	4.244	0	40	CIAB	
S=c1sc2c(s1)S[C@H]1CC=C[C@@H]1S2	71412	NLJQLWTVZKGQKU-WHFBIAKZSA-N	262.471	4.434	0	40	CIAB	
c1ccc(CC(Cc2ccccc2)CN2CCCC2)cc1	1727815	KACQEALMFVUQEZ-UHFFFAOYSA-N	279.427	4.184	0	40	CIAB	
CCCCc1ccc(NC(=O)c2ccc(F)cc2)cc1	4144496	MPJUMEGEQUFUAT-UHFFFAOYSA-N	271.335	4.421	0	40	CIAB	
CC1CCN(c2csc3ccc(Cl)cc3c2=O)CC1	5202498	BGLGUTCOUZQYQX-UHFFFAOYSA-N	293.819	4.151	0	40	CIAB	
Nc1ccc(O)c(-c2nc3cc(Cl)cc(Cl)c3o2)c1	8703361	RSAZNJVTGCHBDS-UHFFFAOYSA-N	295.125	4.089	0	40	CIAB	
O=C(Nc1cc(-c2ccccc2)no1)c1ccc(Cl)cc1	8869125	YBYDDVBZGHBTIV-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
Cc1ccc(NC(=O)c2cccc3ncccc23)cc1Cl	12871117	VPZBSMXHCMFUFS-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
CCC[C@@H](C)NC(=O)c1ccccc1CCc1ccccc1	13688357	VJSXWZXLAJXAEF-MRXNPFEDSA-N	295.426	4.390	0	40	CIAB	
CC(C)c1cccc(C(C)C)c1NC(=S)NC1CC1	13841092	PPUSJIFZSULOGD-UHFFFAOYSA-N	276.449	4.382	0	40	CIAB	
C[N+]1=C(/C=C/c2ccccc2)C(C)(C)c2ccccc21	16890058	NVJYNEMQOGAFIY-BUHFOSPRSA-N	262.376	4.406	0	40	CIAB	
Clc1ccc(-c2nc(Cl)n(-c3ccccc3)n2)cc1	22125171	CJNIVLVZMAYXTO-UHFFFAOYSA-N	290.153	4.241	0	40	CIAB	
N=C1N(Cc2ccccc2)Cc2ccccc2C12CCCC2	27986532	HYPFKBGSFDYFNE-UHFFFAOYSA-N	290.410	4.491	0	40	CIAB	
CC(C)CCC[C@H](C)NC(=O)c1cccc2c1ccn2C	40309419	ZVTBVULRCDBKHE-AWEZNQCLSA-N	286.419	4.123	0	40	CIAB	biogenic
CC(C)c1ccc(OCC[C@H]2CCCNC2)c(Cl)c1	42770778	QNKCPJXBABKVLL-CYBMUJFWSA-N	281.827	4.232	0	40	CIAB	
Cc1cccc(CCC(=O)c2ccc(C)c(C)c2)c1	43211971	JYDJAIRTVJUENM-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
FC(F)(F)c1cc(-c2cc[nH]n2)cc(C(F)(F)F)c1	43513213	HRBJMDVPHVEWNY-UHFFFAOYSA-N	280.171	4.114	0	40	CIAB	
Fc1ccc(F)c(SCc2cccc3c2OCCO3)c1	48325005	FFESGRIYKNGTPF-UHFFFAOYSA-N	294.322	4.028	0	40	CIAB	
COC(=O)Nc1ccc(OCc2ccc(Cl)s2)cc1	48610666	NAWKYSAFUSLYEA-UHFFFAOYSA-N	297.763	4.159	0	40	CIAB	
Cc1ccc(CNCc2ccccc2C(F)(F)F)cc1	57364351	LMUYPYBGOKBORW-UHFFFAOYSA-N	279.305	4.304	0	40	CIAB	
CC(C)C[C@@H](NC(=O)C1CCCC1)c1ccccc1	57463421	UYGAIYPRKCGQRR-MRXNPFEDSA-N	259.393	4.080	0	40	CIAB	
Cc1cc(N)cc2nc(-c3cccc(Cl)c3)oc12	62538267	UFOJNZPPGTWZOA-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
CC(C)SCc1nnc(-c2ccccc2Cl)o1	62687446	OHNHOIYNLXWIKA-UHFFFAOYSA-N	268.769	4.032	0	40	CIAB	
CCn1c(SCc2ccccc2)nnc1-c1ccccc1	72205339	CGHBGHWBCMWSMK-UHFFFAOYSA-N	295.411	4.257	0	40	CIAB	
CCN1CCCC[C@H]1c1ccc(OCc2ccccc2)nc1	72212036	MQVQFLNUOYKTIZ-SFHVURJKSA-N	296.414	4.208	0	40	CIAB	
CC(C)CN1CCC[C@@H]1c1ccc(NC2CCCC2)nc1	72213961	XKDVVFYAQPOXHA-QGZVFWFLSA-N	287.451	4.229	0	40	CIAB	
CCC(C)(C)C(=O)c1sccc1Br	87630199	CVPZGZCTVGZPIJ-UHFFFAOYSA-N	261.184	4.130	0	40	CIAB	
CC[C@H](N[C@H]1CCc2ccc(C)cc21)c1c(C)nn(C)c1C	95968720	DRQBZCDTSLSTJW-ROUUACIJSA-N	297.446	4.074	0	40	CIAB	
CCOc1ccc(C(=O)NCC2CCCCC2)cc1Cl	225204031	UWCFNRNZYYEPKY-UHFFFAOYSA-N	295.810	4.049	0	40	CIAB	
Nc1ccccc1[C@@H](O)CCc1ccc(Cl)c(Cl)c1	242688428	VPWSZMRAXUXTAH-HNNXBMFYSA-N	296.197	4.242	0	40	CIAB	
CCC[C@H](C(=O)O)N1c2ccc(C)cc2[C@H](C)CC1(C)C	260624847	VTLPNNATMLJUGU-CZUORRHYSA-N	289.419	4.341	0	40	CIAB	
CC(C)(C)OC(=O)Nc1cncc(-c2ccccc2)c1	669370376	IXKIRDUWBDSVJD-UHFFFAOYSA-N	270.332	4.096	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1Cl)c1ccc(F)cc1	40849	HRXCRGRNOZAPAS-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1cccc(C)c1	550643	JQSDIBGGVJGIST-UHFFFAOYSA-N	293.366	4.459	0	40	CIAB	
COc1ccccc1C(=O)Nc1c(C)cccc1C(C)C	562773	JOANOLLQAANZCL-UHFFFAOYSA-N	283.371	4.379	0	40	CIAB	
COc1ccc(-c2cc3cc(C)ccc3[nH]2)cc1OC	1519634	BHVGAWCEANBJAW-UHFFFAOYSA-N	267.328	4.161	0	40	CIAB	
Oc1cc(Cc2ccccc2)c(O)cc1Cc1ccccc1	1556285	KLTAEGHKPHCULT-UHFFFAOYSA-N	290.362	4.279	0	40	CIAB	
Cc1ccc(C(=O)OCc2ccccc2Cl)cc1	1948554	JPPWLOZMQZUPDK-UHFFFAOYSA-N	260.720	4.005	0	40	CIAB	
Fc1ccc2nc(-c3ccccc3F)nc(Cl)c2c1	2527424	OSAXYMSBOKBMKC-UHFFFAOYSA-N	276.673	4.228	0	40	CIAB	
CCCc1cc2c(=O)c(-c3ccccc3)coc2cc1OC	4026548	QLHLFFLXWJZXDV-UHFFFAOYSA-N	294.350	4.421	0	40	CIAB	biogenic
C1=NN(c2ccccc2)[C@@H]2c3[nH]c4ccccc4c3CC[C@@H]12	4844319	SYKNYDCIRDOTPO-DJJJIMSYSA-N	287.366	4.277	0	40	CIAB	
CCCCCC(=O)Nc1nc2ccc(C)cc2s1	5460022	QEMMXANLZGRRBK-UHFFFAOYSA-N	262.378	4.124	0	40	CIAB	
Cc1ccccc1OCCCC(=O)Nc1c(C)cccc1C	5756312	KHVSFJHJODQLJK-UHFFFAOYSA-N	297.398	4.410	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1ccc(CC)cc1	8383027	UKMDNLIKCPLDBU-OAHLLOKOSA-N	261.409	4.195	0	40	CIAB	
COc1ccc(CNc2cccc(Br)c2)cc1	8701793	CKMUXNADUJNACF-UHFFFAOYSA-N	292.176	4.070	0	40	CIAB	
O=C(O)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	11589001	AKRGELYVEBEVGH-CQSZACIVSA-N	295.165	4.404	0	40	CIAB	
Cc1ccc(NC(=O)N2c3ccccc3C[C@H]2C)cc1F	13320338	KDZMAOJACCOETK-GFCCVEGCSA-N	284.334	4.117	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(F)cc(F)c2)c(Cl)c1	14831523	PNQDTWBFGPSXLT-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
N[C@H](c1ccccc1)c1cc(Cl)cc(Cl)c1	19804001	DSYDOOQZGWJOCQ-CYBMUJFWSA-N	252.144	4.042	0	40	CIAB	
Cc1noc(C)c1CN[C@@H](C)c1cccc2ccccc12	20253283	VVQVARPNNIQMRX-LBPRGKRZSA-N	280.371	4.295	0	40	CIAB	
CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccccc1C	20459842	ZOQRCEHEZUYHTQ-QGZVFWFLSA-N	297.398	4.408	0	40	CIAB	
Nc1cc(Cl)ccc1Sc1ccc(Cl)cc1N	22124516	DNWBWXKJXKXXDP-UHFFFAOYSA-N	285.199	4.309	0	40	CIAB	
O=C(O)c1cccc(Nc2ccnc3c(Cl)cccc23)c1	26507771	YVXYSZNOTRPXKK-UHFFFAOYSA-N	298.729	4.330	0	40	CIAB	
C[C@H](c1cc2ccccc2o1)N(C)C(=O)Cc1cccs1	32754283	ZAWLECTUNKTMEU-GFCCVEGCSA-N	299.395	4.256	0	40	CIAB	
Cc1cccc(NC(=O)N2CC[C@H](c3ccccc3)C2)c1	38935614	OJEQMJKTHGZVMW-INIZCTEOSA-N	280.371	4.016	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)N[C@@H](C)c1ccccc1	40097802	NUKBSVQJXIEYNI-LBPRGKRZSA-N	272.323	4.017	0	40	CIAB	
O=C(c1ccccc1CN1CCCCC1)C1CCCC1	43211543	MKFOWKYMNPSRGA-UHFFFAOYSA-N	271.404	4.045	0	40	CIAB	
Cc1ccc(CNC(=O)Cc2ccc3ccccc3c2)s1	49072501	VXMRFQGGDSCLOJ-UHFFFAOYSA-N	295.407	4.069	0	40	CIAB	
Cc1ccc(C)c(C[S@](=O)Cc2ccccc2C)c1	58168073	MGWBEUXIGYYXND-IBGZPJMESA-N	272.413	4.061	0	40	CIAB	
O=[S@@](Cc1ccccc1)Cc1cccc2ccccc12	58342110	IVGZLRYPJKAKBE-HXUWFJFHSA-N	280.392	4.289	0	40	CIAB	
Cc1ccc(-c2cc(-c3cccs3)nc(N)n2)c(C)c1	71977981	IFVHVLCKDLPJCS-UHFFFAOYSA-N	281.384	4.071	0	40	CIAB	
CN(c1cccc(Br)c1)C1CCCCC1	95915510	JESXXEOLUXSDRK-UHFFFAOYSA-N	268.198	4.218	0	40	CIAB	
CC1=C[C@@H](C)[C@H]([C@H]2O[C@@H](C)CC(C)(C)O2)[C@@H](C)C1	100673009	LLZPBVFDZAVNIP-QTVXIADOSA-N	252.398	4.155	0	40	CIAB	
Cc1ccc(-c2ccc(C(=O)Nc3ccccn3)o2)cc1C	107962042	HUOVSTOXDZUEEQ-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
Cc1cc(C)cc(NC(=S)NC2(C3CC3)CCCC2)c1	225842809	WBDVRVCYGVSNBL-UHFFFAOYSA-N	288.460	4.313	0	40	CIAB	
CCn1c(CNC2CCCCC2)ccc1CC(C)C	226020400	HBNQKSFQZLKDBG-UHFFFAOYSA-N	262.441	4.129	0	40	CIAB	
Cc1nc(Nc2ccccc2Cl)cc(C(F)F)n1	1888881895	JEHJWYFWLPWFAW-UHFFFAOYSA-N	269.682	4.120	0	40	CIAB	
Clc1ccccc1CNC1=Nc2ccccc2CS1	1397121	RRQPJZJGKCOQDF-UHFFFAOYSA-N	288.803	4.364	0	40	CIAB	
Oc1c(Cl)cc(CNc2ccccc2)cc1Cl	1681069	KUAOZTAALZFUHS-UHFFFAOYSA-N	268.143	4.311	0	40	CIAB	
CC(C)N(C(C)C)[C@@H]1C=C[C@@H](N(C(C)C)C(C)C)CC1	2022262	QRFNQIWIYMBKEN-QZTJIDSGSA-N	280.500	4.311	0	40	CIAB	
Cc1ccc(/C=C/C(=O)NCc2ccc(Cl)cc2)c(C)c1	2534652	XIPUZUPXSZKNOT-JXMROGBWSA-N	299.801	4.286	0	40	CIAB	
CC[C@H]1CCCCN1C(=S)Nc1c(C)cccc1C	3261118	LEWIXQPJEPETKB-AWEZNQCLSA-N	276.449	4.265	0	40	CIAB	
Cc1ccccc1NCC(=O)Nc1cccc2ccccc12	3376874	AFWFMFCGYNEMQN-UHFFFAOYSA-N	290.366	4.199	0	40	CIAB	
CCOC(=O)c1cc2cc(Oc3ccccc3)ccc2n1C	4547575	JIMSYSHSGHSJOX-UHFFFAOYSA-N	295.338	4.147	0	40	CIAB	
CCNCc1cc(Cl)ccc1OCc1ccccc1	6497325	ILCUIINEXPMZHF-UHFFFAOYSA-N	275.779	4.029	0	40	CIAB	
CC(C)(C)NCc1cccc(OCc2ccccc2F)c1	6882586	XOTLZYZGXPBRGF-UHFFFAOYSA-N	287.378	4.293	0	40	CIAB	
COc1cccc(C(=O)N[C@H](CC(C)C)c2ccccc2)c1	7037000	YLYGKKMPHVCQDY-GOSISDBHSA-N	297.398	4.212	0	40	CIAB	
CCOc1ccc(NC(=O)CCc2ccc(CC)cc2)cc1	10333998	IZMCGSYYCPAIRM-UHFFFAOYSA-N	297.398	4.219	0	40	CIAB	
Fc1cccc([C@@H]2SCc3nc4ccccc4n32)c1F	12942631	NMLUJMIARWELJM-HNNXBMFYSA-N	288.322	4.108	0	40	CIAB	
Oc1ccc(CC[C@H]2CCC[C@@H](c3ccc(O)cc3)O2)cc1	13384938	PFPVUGVMSODGGR-MOPGFXCFSA-N	298.382	4.341	0	40	CIAB	biogenic,in-vitro
Cc1ccc(/C=C/C(=O)Nc2cccc3cccnc23)cc1	14095744	ZRACXHWVJRUEMG-VAWYXSNFSA-N	288.350	4.195	0	40	CIAB	
CCC[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1	14167969	JTKXISKPYOSXEK-MRXNPFEDSA-N	271.335	4.348	0	40	CIAB	
COc1cc2cc(SC)c(OC)cc2cc1SC	14628766	QZVUQXYXVFWFNC-UHFFFAOYSA-N	280.414	4.301	0	40	CIAB	in-vitro
Clc1ccc(CCNCc2cccc3[nH]ccc23)cc1	15423507	CBAOMZJRPULNMB-UHFFFAOYSA-N	284.790	4.154	0	40	CIAB	
CSc1ccccc1C(=O)Nc1ccc2oc(C)nc2c1	15574591	PEDSOQVSYACNJF-UHFFFAOYSA-N	298.367	4.110	0	40	CIAB	
CCc1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1	15593036	XILFLTSJWPDXDW-UHFFFAOYSA-N	283.371	4.289	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1cc2ccccc2[nH]1	15597231	JUHAFIVLKLJDDK-UHFFFAOYSA-N	284.746	4.382	0	40	CIAB	
Cc1nc(CNc2cccc(Cl)c2Cl)cs1	20253453	BHYASHYRFKFHGA-UHFFFAOYSA-N	273.188	4.370	0	40	CIAB	
O=C(c1ccc(F)cc1)c1cc(Cl)ccc1Cl	34976515	WJGLGPTVKGZNBK-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
CCN(Cc1ccccc1)c1ccc(N)cc1C(F)(F)F	37754450	PKXKKYUQIYXPPQ-UHFFFAOYSA-N	294.320	4.314	0	40	CIAB	
CC(C)(C)OC(=O)Nc1ccc(F)cc1/C=C/Cl	38213367	PLESRLJOXSPLGQ-VOTSOKGWSA-N	271.719	4.382	0	40	CIAB	
O=C(NCc1ccccc1Cl)C1(c2ccccc2)CCC1	39527438	PEMUNRSKITZHTL-UHFFFAOYSA-N	299.801	4.078	0	40	CIAB	
CCOC(=O)C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1	43504390	FQWYGAZYNOYIET-UHFFFAOYSA-N	290.403	4.027	0	40	CIAB	
[C-]#[N+]c1ccc(Cl)cc1C(=O)c1ccccc1F	95698039	OGGXYSVLBMLBMI-UHFFFAOYSA-N	259.667	4.261	0	40	CIAB	
Fc1cccc(F)c1Nc1nc(-c2ccoc2)cs1	96124503	BCMSCQHYBDZWMG-UHFFFAOYSA-N	278.283	4.425	0	40	CIAB	
Cc1ccc([C@H](C)N[C@H](C)c2nc3ccccc3o2)o1	97111275	UTIABMHCNKERSE-NWDGAFQWSA-N	270.332	4.141	0	40	CIAB	
Clc1ccc(/N=c2\ssnc2Cl)c(Cl)c1	100327584	WIYNOQRGISWMDA-WQLSENKSSA-N	297.619	4.397	0	40	CIAB	
CCCOc1ccc(NC(=O)[C@](C)(CCC)OCC)cc1	225691471	BFVZMXQLNLLMSQ-KRWDZBQOSA-N	293.407	4.009	0	40	CIAB	
Cc1nn(C(C)C)c2nc3ccccc3c(Cl)c12	255190067	UUFJPPNOFGYHSN-UHFFFAOYSA-N	259.740	4.127	0	40	CIAB	
CCC[C@H](C)C(=O)c1c(OC)ccc2ccccc12	575358531	PITNEARLQBQAAR-LBPRGKRZSA-N	256.345	4.467	0	40	CIAB	
Fc1c(F)c(F)c2c(c1F)Oc1ccccc1O2	297681	WWQYQAVCOWWIHF-UHFFFAOYSA-N	256.154	4.141	0	40	CIAB	
CCn1c(Nc2ccccc2C)nc2ccccc21	513581	GXPCQSHBOOXVHD-UHFFFAOYSA-N	251.333	4.108	0	40	CIAB	
COc1cccc(C(=O)CCc2ccc(SC)cc2)c1	2516646	IDQLQYGRTSLQKX-UHFFFAOYSA-N	286.396	4.233	0	40	CIAB	
Clc1ccc(Cc2ccc(Cl)nn2)c(Cl)c1	3052240	SIKKNLLCEHLQMS-UHFFFAOYSA-N	273.550	4.028	0	40	CIAB	
CCCCCCOc1ccc2c(C)c(C)c(=O)oc2c1	4029385	CALFBHVMEHCWSZ-UHFFFAOYSA-N	274.360	4.369	0	40	CIAB	biogenic
C[C@@H]1CCCN([C@@H](c2ccccc2)[C@H](O)c2ccccc2)C1	4783033	GNGCDJHXYUXKHS-LSTHTHJFSA-N	295.426	4.193	0	40	CIAB	
CCCCCCn1c(-c2cccs2)n[nH]c1=S	6172775	VFXXQDUIKBULRC-UHFFFAOYSA-N	267.423	4.249	0	40	CIAB	
O=C(CCC1CCCCC1)Nc1ccc2c(c1)CCC2	6236288	IHPJOFODWQFXAN-UHFFFAOYSA-N	271.404	4.474	0	40	CIAB	
Cc1ccc(/C=C/C(=O)N[C@H](C)CCc2ccccc2)cc1	6272575	IGIDJDUFEYZSSG-IAOULYHDSA-N	293.410	4.146	0	40	CIAB	
CCc1ccc2c(CC(=O)N[C@H]3CCCC[C@H]3C)coc2c1	8275824	XMAYRLNYDITYRP-DYVFJYSZSA-N	299.414	4.233	0	40	CIAB	
Oc1ccc(-c2nccc(-c3ccc(Cl)cc3)n2)cc1	13125638	FQJKXKJBTDZVAO-UHFFFAOYSA-N	282.730	4.170	0	40	CIAB	
CCCCCC(=O)Nc1cccc(NC(=O)C(C)(C)C)c1	14839470	DQDPZTWSJYMYRJ-UHFFFAOYSA-N	290.407	4.190	0	40	CIAB	
CCCOc1ccc(NC(=O)CC(C)C)c2cccnc12	15840997	WNUBOPNPRGVJHK-UHFFFAOYSA-N	286.375	4.008	0	40	CIAB	
COc1ccc(C)cc1NC(=O)Nc1cc(C)cc(C)c1	17009316	HQNJZCJFOREUFB-UHFFFAOYSA-N	284.359	4.264	0	40	CIAB	
COc1ccc(OC)c([C@H](C)Nc2ccc(C)c(C)c2)c1	19920194	HBTRAZPVDIDEHG-AWEZNQCLSA-N	285.387	4.494	0	40	CIAB	
CCNCc1cc(C)c(OCc2ccccc2C)c(C)c1	34656860	TURVNNFCNMFMBP-UHFFFAOYSA-N	283.415	4.300	0	40	CIAB	in-vitro
Cc1ccc(-c2nnc(-c3ccc(C)cc3)s2)cc1	39268061	YLFSVUZJSJOYSW-UHFFFAOYSA-N	266.369	4.489	0	40	CIAB	
ClC1(Cl)C[C@@H]1c1ccc(Br)cc1	49538685	IAICCXQHVCREBH-MRVPVSSYSA-N	265.965	4.110	0	40	CIAB	
Cc1n[nH]c2nc3ccccc3c(-c3ccccc3)c12	69351886	WCYRQDYCCBLYCK-UHFFFAOYSA-N	259.312	4.087	0	40	CIAB	
CCC(=O)c1cnc(Sc2ccccc2)c(C)c1	72222142	DWUPTXKGNIIKAG-UHFFFAOYSA-N	257.358	4.134	0	40	CIAB	
CC(C)(C)Oc1ccc(C(=O)c2cc(F)ccc2F)cc1	95916071	NHVXMHXVCWTTJT-UHFFFAOYSA-N	290.309	4.373	0	40	CIAB	
CCOc1ccc(C(=O)c2ccc(OC(C)(C)C)cc2)cc1	95916097	JUHVIRBBPMBUGD-UHFFFAOYSA-N	298.382	4.494	0	40	CIAB	
FC(F)(F)SCCCNCc1ccccc1Cl	95918353	BULVGLGXTFJDRE-UHFFFAOYSA-N	283.746	4.073	0	40	CIAB	
Cc1cccc(NC(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c1C	100796314	VVQVWHQLBLTNKF-FPCVCCKLSA-N	286.419	4.250	0	40	CIAB	
C[C@@H](NC(=O)c1csc2ccccc12)[C@H]1C[C@H]2CC[C@H]1C2	102594990	QVJHCRITGRAXRL-UKTARXLSSA-N	299.439	4.456	0	40	CIAB	
COc1ccc(NCC(C)(C)C)cc1C(F)(F)F	199766463	YOMQPHDBRPVMKO-UHFFFAOYSA-N	261.287	4.172	0	40	CIAB	
CCc1ccc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc1	409014582	QFTOLFHZAIUKDF-ZTMOJVSCSA-N	289.400	4.084	0	40	CIAB	
CCc1c(-c2ccccc2)[nH]c2cccc(CC)c2c1=O	685938384	KVLQNUKLGAXKRG-UHFFFAOYSA-N	277.367	4.320	0	40	CIAB	
Cc1ccsc1[C@@H](O)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C	953046104	NXOLYUBMGAVQGJ-MRTXSQPYSA-N	264.434	4.408	0	40	CIAB	
CCc1cccc2sc(NCC(=O)c3ccccc3)nc12	151673	XIBISEBDGMEFSD-UHFFFAOYSA-N	296.395	4.154	0	40	CIAB	
CCN(C(=O)c1cccnc1Cl)c1ccc(Cl)cc1	163260	LAXKMMAGTWNHGI-UHFFFAOYSA-N	295.169	4.055	0	40	CIAB	
COc1ccccc1NC(=O)c1cccc2ccccc12	361887	XBOVLNKHWDBKQC-UHFFFAOYSA-N	277.323	4.101	0	40	CIAB	
O=C(COc1ccccc1)Nc1c(Cl)cccc1Cl	574067	POQYQPVVYSGIAA-UHFFFAOYSA-N	296.153	4.011	0	40	CIAB	
CCOc1ccccc1C(=O)Nc1c(C)cccc1CC	1016968	XJYYSUQELYQRPG-UHFFFAOYSA-N	283.371	4.208	0	40	CIAB	
CCN(CC)C[C@@H](c1ccccc1)[C@@](C)(O)c1ccccc1	1671257	GCIBOJXSMDTOSE-PMACEKPBSA-N	297.442	4.020	0	40	CIAB	
CCOP(=O)(Cc1coc2ccc(OC)cc12)OCC	2576834	JVYWCFLTUYIEPD-UHFFFAOYSA-N	298.275	4.208	0	40	CIAB	
CC(=O)OC[C@@H]1CC=C(CCC=C(C)C)C[C@H]1C	4026781	RSFCCMQCPZRTHX-CJNGLKHVSA-N	250.382	4.268	0	40	CIAB	biogenic
CC(=O)OC(C)(C)[C@H]1CC[C@@H](C)C2=C(C1)[C@@H](C)CC2	4578918	DRFSOBZVMGLICQ-DYEKYZERSA-N	264.409	4.491	0	40	CIAB	in-man
CN(C)CCCc1cccc2c1oc1ccccc12	4913926	FEKCXPFWGSIGJE-UHFFFAOYSA-N	253.345	4.080	0	40	CIAB	
Cc1ccc(NCCC(=O)c2ccc3ccccc3c2)nc1	6520686	ACRBGYBUGLVVLD-UHFFFAOYSA-N	290.366	4.228	0	40	CIAB	
COc1ccc(/C=C/c2ccc3cc(C)ccc3n2)cc1O	7586291	PMZIZEMELYBYIG-QPJJXVBHSA-N	291.350	4.428	0	40	CIAB	
C[C@H]1C[C@@H](C)CN(C(=S)Nc2ccccc2Cl)C1	12561962	VQSVGBAQGZCZOV-PHIMTYICSA-N	282.840	4.015	0	40	CIAB	
O=C(Nc1ccc(F)cc1Cl)c1ccc2c(c1)CCC2	12861526	MLUIRMYTMUNOKV-UHFFFAOYSA-N	289.737	4.220	0	40	CIAB	
C[C@H](NC(=S)Nc1ccc(F)cc1F)c1ccccc1	13787459	XGIMCERPUYIBSY-JTQLQIEISA-N	292.354	4.012	0	40	CIAB	
Cc1ccc(-c2csc(-c3ccccc3)n2)c(O)c1	16291076	ISDCEASDGLTLON-UHFFFAOYSA-N	267.353	4.491	0	40	CIAB	
COc1ccc(Cl)cc1CNc1ccccc1C	35180019	PGVWEZZYBZPLNQ-UHFFFAOYSA-N	261.752	4.269	0	40	CIAB	
CC(C)Oc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1	35671902	YDVHLOJDRIRGAM-UHFFFAOYSA-N	298.317	4.330	0	40	CIAB	
CCCCc1ccc(C(=O)c2ccc(OC)cc2)cc1	37355176	WBCMGWCERMMYQS-UHFFFAOYSA-N	268.356	4.269	0	40	CIAB	
FC(F)(F)Oc1ccc(OCc2ccccc2)cc1	38257469	DLBIMYYCJAYTRS-UHFFFAOYSA-N	268.234	4.164	0	40	CIAB	
O=C(O)c1ccc(Oc2ccccc2)cc1C(F)(F)F	54552904	VZUVFHIZTUBMQP-UHFFFAOYSA-N	282.217	4.196	0	40	CIAB	
CCCCN(CCCC)Cc1ccc2nc(N)sc2c1	57327804	BHNQWOVTSUTRCQ-UHFFFAOYSA-N	291.464	4.281	0	40	CIAB	
Cc1ccc(F)cc1NC(=S)Nc1cc(F)cc(F)c1	71761074	USJKEOJKDQWQOF-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
Cc1nc(Cl)ccc1[C@@H]1CCCCN1CC(C)C	72217922	RUPOSQHFZDVNDL-AWEZNQCLSA-N	266.816	4.226	0	40	CIAB	
NC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC1	75934057	FIABVIFHYFWXPA-UHFFFAOYSA-N	283.215	4.062	0	40	CIAB	
CCC[C@]1(C(F)(F)F)CCCN1C(=O)[C@H]1CC=CCC1	89949920	VJKFHVZYPZLBOS-GXTWGEPZSA-N	289.341	4.066	0	40	CIAB	
Cc1ccc(-c2cccc(C(=O)C(F)(F)F)c2)cc1	95728884	FTTYKRVKDVKDJX-UHFFFAOYSA-N	264.246	4.407	0	40	CIAB	
C[C@H](Cc1ccc(F)cc1)Nc1cccc(N2CCCC2)c1	95992558	GUAHNOBHGQADJK-OAHLLOKOSA-N	298.405	4.469	0	40	CIAB	
Cc1cc(-c2csc(Nc3cccnc3)n2)c(C)o1	96124486	HOIUFAOPFFYUAS-UHFFFAOYSA-N	271.345	4.159	0	40	CIAB	
O=C(C1CCCCC1)N1CCS/C1=C/c1cccs1	225235185	HTOXJHIXDNQTHN-SDNWHVSQSA-N	293.457	4.202	0	40	CIAB	
CCOC(=O)c1ccc(CSc2ccc(C)cc2)cc1	409184131	XATRUNCJHBEILC-UHFFFAOYSA-N	286.396	4.464	0	40	CIAB	
CC[C@@H](C(=O)c1ccc(C(=O)OC)cc1C)c1ccccc1	575362332	GJSFGASRZQWZKT-MRXNPFEDSA-N	296.366	4.158	0	40	CIAB	
CC(C)n1c(COc2ccccc2)nc2ccccc21	56278	VDAZLTRWMOIKGN-UHFFFAOYSA-N	266.344	4.196	0	40	CIAB	
O=C1O[C@@H](Nc2cc(Cl)cc(Cl)c2)c2ccccc21	100277	YVOKORBNELSFJC-CYBMUJFWSA-N	294.137	4.275	0	40	CIAB	
Clc1ccc2sc(Sc3ccccn3)nc2c1	988257	SZCULHMVKLGVHP-UHFFFAOYSA-N	278.789	4.496	0	40	CIAB	
COc1ccc(/C=C\C=C\c2ccc(OC)cc2)cc1	4578844	OTJAKIZOANJRSA-CIIODKQPSA-N	266.340	4.430	0	40	CIAB	
Cc1ccc([C@H]2CN=N[C@@]23CCc2ccccc2C3=O)cc1	4664594	JUXIXWFVFXPKRI-MJGOQNOKSA-N	290.366	4.112	0	40	CIAB	
O=C(Nc1ccc2c(c1)oc1ccccc12)c1cccnc1	4866639	DKGRKRGSRLZGFN-UHFFFAOYSA-N	288.306	4.233	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2cc3ccccc3o2)cc1F	7116448	DGPRRPKVXMEWKH-GFCCVEGCSA-N	297.329	4.371	0	40	CIAB	
Brc1cccc(-c2csc(NC3CC3)n2)c1	7274409	VQQWSTCUQIFEAS-UHFFFAOYSA-N	295.205	4.147	0	40	CIAB	
Cc1cc(C)c2nc(C)c(CN3CCC[C@@H](C)C3)c(O)c2c1	8714106	NDIDAJITJGQMNJ-GFCCVEGCSA-N	298.430	4.098	0	40	CIAB	
CCC[C@@H](C)NC(=O)CCc1ccc(C(C)(C)C)cc1	10357088	XMCCDVBSIQNITI-CQSZACIVSA-N	275.436	4.222	0	40	CIAB	
C[C@@H](CCc1ccccc1)NC(=O)NC1CCCCCC1	12996497	HGPILBAJFMNQNT-HNNXBMFYSA-N	288.435	4.030	0	40	CIAB	
CCC(=O)c1ccc(-c2cccc(-c3cc[nH]n3)c2)s1	19299820	SNGHJZGSKZIXLI-UHFFFAOYSA-N	282.368	4.398	0	40	CIAB	
CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCCC(C)C	20483805	UMXUQRGZCRENCT-SFHVURJKSA-N	299.414	4.160	0	40	CIAB	
CCCOc1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2)cc1	30853038	USYXELVVVCWWEY-HNNXBMFYSA-N	297.398	4.275	0	40	CIAB	
CCCOc1cccc(CNc2ccc(C)cc2)c1	32108817	BRKARUATIPDECI-UHFFFAOYSA-N	255.361	4.396	0	40	CIAB	
Cc1cc(Cl)cc2sc(NCc3ccco3)nc12	34936034	ZBMQMBZZVCGATL-UHFFFAOYSA-N	278.764	4.463	0	40	CIAB	
C[C@H](NC(=O)C[C@@H]1C=CCC1)c1cccc(C(F)(F)F)c1	39978507	LUKZKUNVBJKIBE-NWDGAFQWSA-N	297.320	4.239	0	40	CIAB	
Cc1cc(C(=O)C(F)(F)F)ccc1-c1ccccc1	43505056	VHQXEUGUWXRBTR-UHFFFAOYSA-N	264.246	4.407	0	40	CIAB	
COc1cccc(/C=C/c2nc3ccccc3o2)c1OC	57457330	HOUIJTJJHIIJAK-ZHACJKMWSA-N	281.311	4.015	0	40	CIAB	
O=C(C1CCC1)N1CCC[C@H]1c1ccccc1C(F)(F)F	69490756	BTZUCYQFGFJTFU-AWEZNQCLSA-N	297.320	4.169	0	40	CIAB	
CCCCn1c(CN2CCC(C)CC2)nc2ccccc21	82086988	KBPSMINBTRXXCN-UHFFFAOYSA-N	285.435	4.068	0	40	CIAB	
O[C@@H](c1cccc(OC(F)(F)C(F)F)c1)C1CCCC1	95740194	LOWYHILZVZKDTI-GFCCVEGCSA-N	292.272	4.147	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1Cl	100450875	IETYQASZVIEFLT-WZRBSPASSA-N	263.768	4.023	0	40	CIAB	
O=C(O)c1ccc(CC2CCCCC2)n1Cc1ccccc1	226024268	AGHTTXWSIPSEQI-UHFFFAOYSA-N	297.398	4.357	0	40	CIAB	
Cc1ccc2oc(Cc3ccc(F)cc3F)nc2c1	228947241	BWJDVYSYMJSIDT-UHFFFAOYSA-N	259.255	4.005	0	40	CIAB	
CCC(C)(C)C(=O)c1ccc(OC(F)(F)F)cc1	386085642	OFSJPCKGPIREQG-UHFFFAOYSA-N	260.255	4.204	0	40	CIAB	
Cc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(=C2CCC2)C3)c1	1775971592	WQLRXGWLCIBSEL-ROUUACIJSA-N	281.399	4.243	0	40	CIAB	
CN(C)c1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1	422220	AEASCNFNXKVBGK-UHFFFAOYSA-N	299.761	4.123	0	40	CIAB	
Fc1cc(F)cc(Nc2ncnc3cc(Cl)ccc23)c1	1405654	YFMRINVRTVKWFO-UHFFFAOYSA-N	291.688	4.305	0	40	CIAB	
COc1ccc2cc(CC(=O)c3ccccc3)ccc2c1	1729902	DKJIZXRAOSOKJN-UHFFFAOYSA-N	276.335	4.274	0	40	CIAB	
CCCCN(CCCC)c1ncnc2ccc(C)cc12	1774699	OHYOBYJCARSYMW-UHFFFAOYSA-N	271.408	4.345	0	40	CIAB	
O=C(Nc1ccccc1-c1ccccc1)C1CCC1	3284512	GZVJKFGGXKFNMC-UHFFFAOYSA-N	251.329	4.092	0	40	CIAB	
CCOc1ccc(Oc2ccc(NC(=O)C3CC3)cc2)cc1	3330877	SPOVOVYEFWAOJM-UHFFFAOYSA-N	297.354	4.226	0	40	CIAB	
Cc1ccccc1NC(=O)c1ccc2c(c1)CCCC2	5403423	WMBRTRWXLKCQKJ-UHFFFAOYSA-N	265.356	4.126	0	40	CIAB	
Fc1ccc(NC(=S)NC2CCCCC2)cc1Cl	5568229	WKMSRIMQFJGNLS-UHFFFAOYSA-N	286.803	4.098	0	40	CIAB	
O=C(NCc1ccccc1)c1cc2cc(Cl)ccc2o1	8007382	JKRQNTKESSBKRS-UHFFFAOYSA-N	285.730	4.016	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)Oc2cc(C)ccc2C)c(C)c1	13710192	GNKITJSGJDRPCE-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
CC(C)=CC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1	22832982	JMPIDBCRSDGHJI-UHFFFAOYSA-N	291.354	4.135	0	40	CIAB	
Cc1ccc(-c2ccc(-c3csc(N)n3)s2)cc1	27913804	GVXZAIWHVJORPB-UHFFFAOYSA-N	272.398	4.429	0	40	CIAB	
CCSc1nccn2nc(-c3ccc(Cl)cc3)cc12	38652137	XSBXULOXVIRGRC-UHFFFAOYSA-N	289.791	4.162	0	40	CIAB	
Nc1nc2ccc(-c3nc4ccccc4s3)cc2s1	40285363	RENANAHKCLXDPE-UHFFFAOYSA-N	283.381	4.155	0	40	CIAB	
CCCCCNC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1	40913144	VFEPWTCXRHVLBM-CYBMUJFWSA-N	297.826	4.031	0	40	CIAB	
O=C(NC(C1CC1)C1CC1)c1ccc(-c2ccccc2F)o1	55252679	HGKGJMHOXQHVDB-UHFFFAOYSA-N	299.345	4.004	0	40	CIAB	
O=C(Nc1ccc(OC2CCCC2)cc1)c1cccc(F)c1	58666277	PKTFBEVCRYVSMA-UHFFFAOYSA-N	299.345	4.399	0	40	CIAB	
Cc1nc(C)c(-c2nnc(SC3CCCCC3)o2)s1	67653764	VMTZDCWXCRXIHS-UHFFFAOYSA-N	295.433	4.235	0	40	CIAB	
O=C(O)[C@H]1C[C@H]1c1ccc(-c2ccc(Cl)c(Cl)c2)o1	70452871	QSZLYUDBFNFURN-BDAKNGLRSA-N	297.137	4.442	0	40	CIAB	
Cc1cccc(C(=O)N(C)[C@H](C)c2cccc(Cl)c2)c1	71862093	PALAEOVDFLESGC-CYBMUJFWSA-N	287.790	4.482	0	40	CIAB	
CCCN1CCC[C@@H]1c1ccc(N(C)c2ccccc2)nc1	72214199	YXVALJNULFRFEU-GOSISDBHSA-N	295.430	4.396	0	40	CIAB	
Oc1cc(C(F)(F)F)ncc1-c1ccc(Cl)cc1	72414148	QRIJTKYEQFAVQS-UHFFFAOYSA-N	273.641	4.126	0	40	CIAB	
c1ccc(-c2csc(SCc3ccccn3)n2)cc1	84564650	IOLHUCDBGWTFHF-UHFFFAOYSA-N	284.409	4.497	0	40	CIAB	
CC(C)[C@H](NCc1ncc(C2CC2)o1)c1ccccc1	89801782	XNCSGAMQRMMYJE-KRWDZBQOSA-N	270.376	4.039	0	40	CIAB	
CCc1ccc(C2=NN(C(C)=O)[C@H](c3ccsc3)C2)cc1	95116803	IDTAEHLGEAZJDP-KRWDZBQOSA-N	298.411	4.008	0	40	CIAB	
C[C@H]1CCCC[C@H]1Nc1cccc(-c2nccn2C)c1	95457165	ARWMFMOGYPQUJU-XJKSGUPXSA-N	269.392	4.078	0	40	CIAB	
CCc1ccccc1[C@H](O)c1ccccc1Br	95730084	YXGNJHOJOFNYBN-HNNXBMFYSA-N	291.188	4.093	0	40	CIAB	
CCCC[C@@H](CC)COCCN(C(C)C)C(C)C	96180977	ZIILPLXBYOAMEO-MRXNPFEDSA-N	257.462	4.338	0	40	CIAB	
CCCOc1ccccc1C(=O)Nc1ccccc1C	96319242	DSBDQWKMVINXFP-UHFFFAOYSA-N	269.344	4.036	0	40	CIAB	
CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2ccc3cc[nH]c3c2)C1	100723904	MGXIIXQIKRNOLY-BEFAXECRSA-N	296.414	4.209	0	40	CIAB	
c1ccc(C2(c3ccccc3)O[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1	104106596	KSKJPJGJOXFELM-LNMJFAINSA-N	276.379	4.375	0	40	CIAB	
COc1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2C)cc1C	223838847	AVVDLDQIWHPFNX-HNNXBMFYSA-N	297.398	4.111	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=S)Nc2ncccc2C)c(C)c1	225478896	AYINJJZLKXRPKX-CQSZACIVSA-N	299.443	4.054	0	40	CIAB	
CC[C@H]1OC(c2cccc(OC)c2)=Nc2ccccc21	32645	GFGKHSBUJMMODB-MRXNPFEDSA-N	267.328	4.255	0	40	CIAB	
CCC[C@@H]1O[P@@](=O)(Nc2ccccc2)OC[C@@H]1CC	1589997	PNEHIGUDLJOJPP-PTAUBWNISA-N	283.308	4.448	0	40	CIAB	
CCC(=O)Oc1c(Cl)cc(Cl)c2ccccc12	1600271	RQMOBRACPFYFOS-UHFFFAOYSA-N	269.127	4.462	0	40	CIAB	
O=Cc1c(-c2cccc(Cl)c2)[nH]c2ccccc12	2388195	NXBHSITUAMCMLR-UHFFFAOYSA-N	255.704	4.301	0	40	CIAB	
CN(C)CCOc1ccccc1Oc1ccc(Cl)cc1	3610765	LZADXLBJOWWFSD-UHFFFAOYSA-N	291.778	4.073	0	40	CIAB	
CCc1ccc(CNc2ncc(-c3ccccc3)n2C)cc1	4678511	CGCZIEUCTGOWDZ-UHFFFAOYSA-N	291.398	4.262	0	40	CIAB	
O=C(CCNc1ccc2ccccc2c1)c1ccco1	5338715	OWKXBTRWDBNJRS-UHFFFAOYSA-N	265.312	4.118	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)C1(c2ccccc2)CC1	7406699	BQBICKVORQTBEA-UHFFFAOYSA-N	285.774	4.319	0	40	CIAB	
CCNCc1ccc(OCc2ccc(Cl)cc2)cc1	8227285	VVOLQERWRWOILZ-UHFFFAOYSA-N	275.779	4.029	0	40	CIAB	
CCc1ccc(CC(=O)Nc2ccccc2SC)cc1	10814654	UUXZROHSFGWDHR-UHFFFAOYSA-N	285.412	4.152	0	40	CIAB	
COc1ccc(-n2cc(-c3ccccc3)nc2SC)cc1	12558269	AFSQSKCVRDZWHO-UHFFFAOYSA-N	296.395	4.270	0	40	CIAB	
c1ccc(COCCCNc2nc3ccccc3s2)cc1	12790787	LDAHMBXVWPMJMG-UHFFFAOYSA-N	298.411	4.315	0	40	CIAB	
Nc1ccc(Oc2ccc3c(c2)CCC3)c(Cl)c1	14630099	KSSYRZBREKVARF-UHFFFAOYSA-N	259.736	4.203	0	40	CIAB	
Fc1ccccc1CCNCc1ccc(Cl)cc1Cl	16449545	NPANILQXOAMQHF-UHFFFAOYSA-N	298.188	4.465	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1ccc(S)cc1	16637649	HWEMCQOFDZQJBT-LLVKDONJSA-N	251.395	4.130	0	40	CIAB	
Cc1cc(N)ccc1NC(=O)c1ccc(Cl)c(Cl)c1	20343447	VDPOTYHQOOUVSQ-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Cc1nc(CSc2nnc(C3CCCCC3)o2)cs1	40159060	ICVRACXOPRDWEA-UHFFFAOYSA-N	295.433	4.175	0	40	CIAB	
O=C(CCC1CCCCC1)c1ccc(C2OCCO2)s1	43210371	VDRLONBAGVUQFD-UHFFFAOYSA-N	294.416	4.337	0	40	CIAB	
Cc1cc(NC(=O)c2ccc(Cl)c(N)c2)ccc1Cl	44564152	YTMKFJSSHLKGFQ-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Cc1c(C=O)c2ccccc2n1C(=O)c1ccc(Cl)cc1	44606172	ZPKNQSXNJODRCN-UHFFFAOYSA-N	297.741	4.104	0	40	CIAB	
Cc1cc(C)c2nc(-c3cc(N)ccc3Cl)[nH]c2c1	70462795	ACXCBQWOUQLUDT-UHFFFAOYSA-N	271.751	4.082	0	40	CIAB	
Cc1c(F)cccc1NC(=S)Nc1cc(F)cc(F)c1	71760536	AMXFSCVCYVQRSH-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
COc1ccc2oc(-c3ccc(C)c(C)c3)nc2c1	73639745	DNYXFGYRTTWFQH-UHFFFAOYSA-N	253.301	4.120	0	40	CIAB	
CCc1ccc(NCc2cc(Cl)c(O)c(OC)c2)cc1	76273817	WZQIOZJTTHEQAR-UHFFFAOYSA-N	291.778	4.229	0	40	CIAB	
Cc1ccc(C23C[C@@H]4C[C@H](CC(CC(=O)O)(C4)C2)C3)cc1	100318087	BMGXMKDLJFUOPH-QAQJPARQSA-N	284.399	4.308	0	40	CIAB	
CC(C)c1ccc(NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)cc1	102934062	FENAYPKCMGFJNM-NOLJZWGESA-N	288.460	4.285	0	40	CIAB	
O=C(Cc1ccccc1)c1ccc(OC(F)(F)F)cc1	156672753	QTIKRUMBJKPDEX-UHFFFAOYSA-N	280.245	4.011	0	40	CIAB	
Cc1cc(NC(=O)C(C)(C)C)ccc1OC1CCCC1	225593052	CRRVYTINIHTOFY-UHFFFAOYSA-N	275.392	4.301	0	40	CIAB	
Cc1cc(C)c(C(=O)NCCC2=CCCCC2)cc1C	225642069	KKBVGOLDVSYNET-UHFFFAOYSA-N	271.404	4.232	0	40	CIAB	
Fc1ccc(CNCc2cccc(C(F)(F)F)c2)s1	256053317	QYSOVYZQRUVGBQ-UHFFFAOYSA-N	289.297	4.196	0	40	CIAB	
CC(C)c1c(C(F)(F)F)nc2ccc(F)cc2c1O	685938479	UMZBZPYPSSKWCB-UHFFFAOYSA-N	273.229	4.222	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1ccccc1	365055	YVZJJPYETIKEPU-LBPRGKRZSA-N	289.762	4.054	0	40	CIAB	
COc1ccc(-c2nc3ccccc3n2CC(C)C)cc1	509945	WNVMQBZSHDELGP-UHFFFAOYSA-N	280.371	4.368	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1ccc(OCC)cc1	4666170	IHVOLJMPSIHOSS-AWEZNQCLSA-N	277.408	4.032	0	40	CIAB	
Cc1ccc(Nc2cc(=O)oc3ccccc23)cc1C	6721574	RIVWDWOAJUJGGN-UHFFFAOYSA-N	265.312	4.153	0	40	CIAB	
O=C(N[C@H](c1ccccc1)c1cccs1)c1ccccc1	7706476	QUQBKRSWCYFQPR-QGZVFWFLSA-N	293.391	4.268	0	40	CIAB	
CC(C)(C)NC1=NN=C(c2ccc3ccccc3c2)CS1	12794594	KHGKWGMCTPDNCU-UHFFFAOYSA-N	297.427	4.035	0	40	CIAB	
Fc1cccc(F)c1-c1csc(NCc2ccco2)n1	12865569	UTZTYKHQJIKKBH-UHFFFAOYSA-N	292.310	4.293	0	40	CIAB	
Cc1nc2cc(NC(=O)c3ccccc3Cl)ccc2o1	15480130	FDPPADNLFNDQTM-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(Cl)cc2Cl)ccc1N	19264568	YNQBRUGWZQVMEA-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
COc1cc2c(cc1O)[C@H](c1ccc(O)cc1)[C@@H](C)[C@H](C)C2	31169416	ZZNLYJRVCVLQOY-UFYHVXEKSA-N	298.382	4.067	0	40	CIAB	biogenic,in-vitro
Nc1ccc2c(c1-c1c(N)ccc3c1CCCC3)CCCC2	34045392	ISTHXJXFQJFWNS-UHFFFAOYSA-N	292.426	4.276	0	40	CIAB	
FC(F)(F)Sc1ccc(NCc2ccccn2)cc1	37067856	KCQNSGLIYLWJOE-UHFFFAOYSA-N	284.306	4.306	0	40	CIAB	
O=C(Cc1cccs1)c1ccc2ccccc2c1	38126049	ZMTBWKDFQFCEKK-UHFFFAOYSA-N	252.338	4.327	0	40	CIAB	
N[C@H](Cc1ccccc1)c1cc(Cl)cc(Cl)c1	38127086	VVJATHWMCGHNDW-CQSZACIVSA-N	266.171	4.236	0	40	CIAB	
O[C@H](c1ccc(Cl)cc1)c1ccccc1Br	39206768	XZRDCSRAGROTPK-CYBMUJFWSA-N	297.579	4.184	0	40	CIAB	
CC[C@@H](C)SCC(=O)N[C@H](C)c1ccccc1Cl	40024191	AJIBKNOTJUQZDT-GHMZBOCLSA-N	285.840	4.049	0	40	CIAB	
CCc1ccc2oc(-c3ccc4nc(N)sc4c3)nc2c1	40542399	QAFQSJSRSJSSRE-UHFFFAOYSA-N	295.367	4.249	0	40	CIAB	
Cc1cc([C@@H]2CCCN2Cc2ccc(C(C)C)cc2)no1	44590478	YVUUQDGHLFWODB-SFHVURJKSA-N	284.403	4.444	0	40	CIAB	
CC(C)c1ccccc1O[C@H](C)C(=O)Nc1ccccc1	44845613	YEWXOBVSUBEPBW-CQSZACIVSA-N	283.371	4.216	0	40	CIAB	
O=C(c1ccc(Cl)nc1)c1ccc(Cl)c(Cl)c1	45038849	OJNSZXURZYUOLK-UHFFFAOYSA-N	286.545	4.273	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2sccc2C2CC2)s1	49377478	SSYKOQVAGGEOOJ-JTQLQIEISA-N	291.441	4.486	0	40	CIAB	
Cc1cccc2sc(Nc3nc4ccccc4o3)nc12	57352520	GVFBPURQGZYLPZ-UHFFFAOYSA-N	281.340	4.490	0	40	CIAB	
Cc1ccc2nc(Nc3nc4ccccc4o3)sc2c1	57352522	MLIGNKVJMUBCLK-UHFFFAOYSA-N	281.340	4.490	0	40	CIAB	
CCc1cc(N)cc2nc(-c3ccccc3Cl)oc12	73642596	VKVJLMVEOXBRHV-UHFFFAOYSA-N	272.735	4.293	0	40	CIAB	
c1ccc(OCCSc2cc3ccccc3[nH]2)cc1	95596221	IPUPFUPOJLGSIA-UHFFFAOYSA-N	269.369	4.339	0	40	CIAB	
CCCCc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1	95916148	ADSQAZWMWUORNM-UHFFFAOYSA-N	280.236	4.410	0	40	CIAB	
COc1ccc(-c2nc3ccc(-n4cccc4)cc3o2)cc1	216743697	QXZHLUZSKUJTSL-UHFFFAOYSA-N	290.322	4.294	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2c(F)cccc2F)cc1C	222905238	AEWSNVXWFVRNAJ-UHFFFAOYSA-N	289.325	4.153	0	40	CIAB	
COc1ccccc1C(=O)N[C@H](C)c1cc(C)c(C)cc1C	223402566	YFDUKNLCHOCAMT-OAHLLOKOSA-N	297.398	4.111	0	40	CIAB	
CCCOC(=O)c1cc(N)ccc1Nc1ccccc1CC	225466173	KSEMDDVEOVDKIG-UHFFFAOYSA-N	298.386	4.142	0	40	CIAB	
Brc1ccc([C@@H]2C[C@H]2Cn2cccc2)cc1	575421896	CGOLTLAOEJCHSD-JSGCOSHPSA-N	276.177	4.054	0	40	CIAB	
COc1ccc(C(=O)Oc2ccccc2C(C)(C)C)cc1	149101	WBQDNXPDGGSWFI-UHFFFAOYSA-N	284.355	4.212	0	40	CIAB	
CC[C@@H](C)c1ccccc1OC[C@H](C)OC(=O)C(C)C	1583868	MNHBCDGOEITLKO-KGLIPLIRSA-N	278.392	4.167	0	40	CIAB	
CC(C)OP(=O)(Cc1ccccc1)OC(C)C	1737322	VULUBVNRKILAME-UHFFFAOYSA-N	256.282	4.230	0	40	CIAB	
O=C(Cc1ccc(F)cc1)c1ccc(Br)cc1	2579761	ACHOHVUUDBKYMX-UHFFFAOYSA-N	293.135	4.014	0	40	CIAB	
Cc1ccc(NC(=O)c2c(C)[nH]c3ccccc23)cc1F	12781505	UNQOGUYHQABZJW-UHFFFAOYSA-N	282.318	4.176	0	40	CIAB	
Fc1ccc(NC(=S)NC2CCCCCCC2)cc1	13818509	TYKRMKAXUPEGMD-UHFFFAOYSA-N	280.412	4.225	0	40	CIAB	
Cc1ccccc1NC(=O)CCc1ccc([C@H]2C[C@H]2C)o1	14094530	BBUBBBJKDLSDND-HIFRSBDPSA-N	283.371	4.283	0	40	CIAB	
COc1ccc(-c2cccc(C(F)(F)F)c2)cc1	15441387	PLCMWCLPLSJTEH-UHFFFAOYSA-N	252.235	4.381	0	40	CIAB	
Cc1ccccc1O[C@H](C)c1nc2c(C)cccc2[nH]1	16903930	GHAKIRCTDFIMOF-CYBMUJFWSA-N	266.344	4.320	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)/C=C\c1ccc(OC)cc1	17285908	XRNLNPBGZVPMAB-VSKPTYQZSA-N	289.419	4.041	0	40	CIAB	
Cc1c(C(=O)Nc2nccs2)oc2ccc(Cl)cc12	18114412	HPRZTYWTMYOSJC-UHFFFAOYSA-N	292.747	4.103	0	40	CIAB	
CC(C)c1nnc(SCc2ccc(Cl)cc2)o1	20034492	CDPVYMFEGZNUGQ-UHFFFAOYSA-N	268.769	4.139	0	40	CIAB	
C[C@@H](NC(=O)c1ccc2cc[nH]c2c1)c1ccccc1Cl	32477047	YXECOQWJPMQUAU-LLVKDONJSA-N	298.773	4.312	0	40	CIAB	
O[C@H](c1cccc(Oc2ccccc2)c1)C(F)(F)F	34261101	KFIVGBBIMLPJAF-CYBMUJFWSA-N	268.234	4.075	0	40	CIAB	
CNCc1ccccc1Oc1ccc(C(C)(C)C)cc1	34664445	SFIQXKFSQOGHJY-UHFFFAOYSA-N	269.388	4.496	0	40	CIAB	
COc1ccc(C(=O)c2cc(Cl)ccc2Cl)cc1	37358460	KMPFGUROZNWUNS-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
CC(C)c1ccc(NCc2ccc3c(c2)CCO3)cc1	37362552	GLTYRLZINOYECE-UHFFFAOYSA-N	267.372	4.357	0	40	CIAB	
Cc1ccc(NC(=O)N2CCCCCC2)c(Cl)c1	40096917	POLFAMAZNUYCBS-UHFFFAOYSA-N	266.772	4.056	0	40	CIAB	
FC(F)(F)Cc1cc(Cl)ccc1C(F)(F)F	66330480	DRVUHZIGJRWBOG-UHFFFAOYSA-N	262.580	4.464	0	40	CIAB	
COc1ccc(Nc2cc(-c3ccc(Cl)cc3)n[nH]2)cc1	68754959	OWWHUUIJKRTCEI-UHFFFAOYSA-N	299.761	4.482	0	40	CIAB	
FC(F)(F)C1CCN(c2ccnc3ccccc23)CC1	78558708	QUPHQKQRAMZVNY-UHFFFAOYSA-N	280.293	4.014	0	40	CIAB	
C[C@@H]1C[C@@H](C)CN(c2cc(Br)ccc2F)C1	95915607	AXGRVIIJUMMMEI-NXEZZACHSA-N	286.188	4.071	0	40	CIAB	
COC(=O)c1ccc(/C=C\c2ccc(O)cc2Cl)cc1	223797048	ATGFXXLXIGQIDG-DJWKRKHSSA-N	288.730	4.003	0	40	CIAB	
CCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OC)cc1	225743700	DUDADZRFFUZOGB-QGZVFWFLSA-N	293.407	4.009	0	40	CIAB	
CCCN1C(=O)/C(=C\C=C\c2ccco2)c2ccccc21	409121368	WLGUTKHYMMDQCL-XAUIPXBCSA-N	279.339	4.133	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1cccc(OC(C)=O)c1	575362116	DNNLZYVNQDGPSY-ZDUSSCGKSA-N	262.349	4.011	0	40	CIAB	
O=C(Nc1c[nH]c2ccccc12)Nc1c[nH]c2ccccc12	1889128482	OWWKBDXKQJPDJH-UHFFFAOYSA-N	290.326	4.293	0	40	CIAB	
Clc1ccc(Sc2ncnc3sccc23)cc1	115862	ZTRNLRPNRBLEBH-UHFFFAOYSA-N	278.789	4.496	0	40	CIAB	
c1ccc(Oc2cccc(CNCc3ccco3)c2)cc1	251579	HIXANCKHNCZTNU-UHFFFAOYSA-N	279.339	4.362	0	40	CIAB	
COc1ccc2nc(C)cc(Nc3ccc(F)cc3)c2c1	304264	DXCGHLSWEZHEIP-UHFFFAOYSA-N	282.318	4.435	0	40	CIAB	
Cc1ccc(O[C@@H](C)C(=O)Nc2cc(C)ccc2C)cc1	364525	FCWZVTWQIBRTTO-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
Cc1ccc(-c2nc3ccc(C)cn3c2NC(C)C)cc1	413706	CCYBWMUOOUFONZ-UHFFFAOYSA-N	279.387	4.438	0	40	CIAB	
Cc1nc(NCCCCCCc2ccccc2)nc(C)c1O	1551785	NRGYTONERIQIBW-UHFFFAOYSA-N	299.418	4.014	0	40	CIAB	in-man
Cc1cc(C)c2nc(NC(=O)c3ccccc3C)sc2c1	3044440	CHNUXBSWRXMVCO-UHFFFAOYSA-N	296.395	4.474	0	40	CIAB	
Cc1ccc(-c2nnc(SCc3ccc(F)cc3)[nH]2)cc1	5211096	MARSUBFJTNJTJK-UHFFFAOYSA-N	299.374	4.212	0	40	CIAB	
COc1ccc(-c2c(C)nn3c2N=C(C)CC3(C)C)cc1	8570216	GRLIZJOSZNDBKR-UHFFFAOYSA-N	283.375	4.098	0	40	CIAB	
CSCc1ccc(C(=O)Nc2ccccc2C(C)=O)cc1	9454244	CSTBDPDBUQVOBF-UHFFFAOYSA-N	299.395	4.005	0	40	CIAB	
COc1ccc(CNc2ccccc2C(F)(F)F)cc1	19905167	WMSXSWHCKIZNFV-UHFFFAOYSA-N	281.277	4.326	0	40	CIAB	
Fc1ccc(Nc2nc3ccccc3o2)cc1Cl	32686267	XQGCJKAPLGNGEB-UHFFFAOYSA-N	262.671	4.364	0	40	CIAB	
CN[C@H](C)c1cc(F)ccc1Oc1cccc(F)c1	34666136	YWVRNJCUXGMQBL-SNVBAGLBSA-N	263.287	4.038	0	40	CIAB	
COc1ccc(CNc2cc(C)nc3ccccc23)cc1	35206358	ZJEIJUNUALLJDU-UHFFFAOYSA-N	278.355	4.164	0	40	CIAB	
OC1CCC(C2(C3CCC(O)CC3)CCCCC2)CC1	60315304	WPPDDFFPJOSBOL-UHFFFAOYSA-N	280.452	4.039	0	40	CIAB	
CC[n+]1c(/C=C\Nc2ccccc2)sc2ccccc21	100004189	QKBQYYCINFPLRE-UHFFFAOYSA-O	281.404	4.292	0	40	CIAB	
CC[C@@H](C)Oc1ccc(Br)c2cccnc12	225389916	VGFOKACPKVSYMQ-SECBINFHSA-N	280.165	4.175	0	40	CIAB	
Nc1ccc2nc(/C=C/c3ccc(Cl)cc3)oc2c1	226249846	ZECWQLPWFXRJRW-FPYGCLRLSA-N	270.719	4.234	0	40	CIAB	
CC(=O)OC(C)(C)C(=O)c1ccc(Oc2ccccc2)cc1	575358949	LOPVPBUOSZCHSV-UHFFFAOYSA-N	298.338	4.003	0	40	CIAB	
CCCc1nc2ccccc2n1Cc1ccc(F)cc1	99163	UQGVFZGNTJMPQF-UHFFFAOYSA-N	268.335	4.176	0	40	CIAB	
O=C1OC(c2ccccc2)=N/C1=C/c1ccc2ccccc2c1	316097	VJEQAFKSQWRSLC-QGOAFFKASA-N	299.329	4.184	0	40	CIAB	
CC[C@@]1(C)C[C@](CCNCc2ccco2)(C(C)C)CCO1	2109810	BDNLJAUVIBLENP-ZWKOTPCHSA-N	293.451	4.381	0	40	CIAB	biogenic
CC(C)[C@]1(CCNCc2ccccc2)CCOC(C)(C)C1	2211939	TYGKGDQDEMPMLP-LJQANCHMSA-N	289.463	4.398	0	40	CIAB	
CCCCOc1ccccc1NC(=O)c1cccs1	3178205	QTTGLRYXGOSOMJ-UHFFFAOYSA-N	275.373	4.179	0	40	CIAB	
Cc1cccc(C(=O)OCc2nc3ccccc3s2)c1C	3274931	XYMIEOHXURYCSQ-UHFFFAOYSA-N	297.379	4.270	0	40	CIAB	
CCCCCCN1CCN(c2ccc(Cl)cc2)CC1	4054445	XXGOTXGIBDXYQM-UHFFFAOYSA-N	280.843	4.042	0	40	CIAB	
Cc1ccc(CO[C@H]2CCOc3ccccc32)c(C)c1	4107031	ANTLVEWLDKBLSO-SFHVURJKSA-N	268.356	4.344	0	40	CIAB	
CC[n+]1c(/C=C\c2cccc(O)c2)ccc2ccccc21	4961999	SRENETZSZVOVFT-BENRWUELSA-O	276.359	4.023	0	40	CIAB	
O=C(CNc1cccc(F)c1)Nc1cccc2ccccc12	5702231	OUPISGKJXURBEN-UHFFFAOYSA-N	294.329	4.030	0	40	CIAB	
c1ccc2c(c1)oc1c(NCC3CCCCC3)ncnc12	5937747	AMCLWLOLZDXZLM-UHFFFAOYSA-N	281.359	4.368	0	40	CIAB	
CC[C@]12CCC3=C(CCc4cc(OC)ccc43)C1=CCC2=O	5955062	ZKFDNQOPOKFLFH-FQEVSTJZSA-N	294.394	4.484	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)c1ccccc1C(F)(F)F	6260277	OXFMVRFWNZYDMT-UHFFFAOYSA-N	297.251	4.405	0	40	CIAB	
CCCCc1nn2cc(-c3ccc(C)c(C)c3)nc2s1	6748232	SLEUUUCMPASBMM-UHFFFAOYSA-N	285.416	4.417	0	40	CIAB	
CC(C)(C)c1ccc(Oc2ccc(F)cc2N)cc1	14629947	FUMTXLDEVQMLCQ-UHFFFAOYSA-N	259.324	4.498	0	40	CIAB	
C[C@H](NC(=O)Nc1ccc(Cl)cc1F)c1ccccc1	20551361	GXOBWXRGKJAHMQ-JTQLQIEISA-N	292.741	4.362	0	40	CIAB	
Cc1ccoc1C(=O)Nc1ccc(Cl)cc1Cl	25318447	FEWILPIUPPGVNH-UHFFFAOYSA-N	270.115	4.147	0	40	CIAB	
CC(C)(C)c1ccc2cc(C(=O)N3CCCCC3)[nH]c2c1	29054235	KPUGHPMSCAANST-UHFFFAOYSA-N	284.403	4.092	0	40	CIAB	
CCCC(=O)Nc1ccc(OC)c(Cc2ccccc2)c1	32836135	OOXGKAIGBOQKKP-UHFFFAOYSA-N	283.371	4.025	0	40	CIAB	
Cc1nc(Cc2ccccc2)c(C)nc1Cc1ccccc1	34133450	CJSGMTOBFOUFLZ-UHFFFAOYSA-N	288.394	4.275	0	40	CIAB	
CC(C)(C)[C@@H]1CCC(=O)[C@H](CC(=O)c2ccccc2)C1	39194482	OPWJLYPXLLWOHU-LSDHHAIUSA-N	272.388	4.291	0	40	CIAB	
CC[C@@H](C)c1ccc(OCC[C@H]2CCCCN2)cc1	42773237	BGXGQXGRHZPQFV-GDBMZVCRSA-N	261.409	4.111	0	40	CIAB	
Clc1cc(Br)ccc1CN1CCCCC1	60876051	JJKSBSLWZUMHGM-UHFFFAOYSA-N	288.616	4.088	0	40	CIAB	
Cc1cc(F)cc2c(Nc3ccc(C(=O)O)cc3)ccnc12	64874763	PPZILZYDBZLRIA-UHFFFAOYSA-N	296.301	4.124	0	40	CIAB	
COc1ccc2oc(/C=C/C(=O)Nc3ccccc3)cc2c1	67339830	CNVTWNKOEDCHSJ-CSKARUKUSA-N	293.322	4.093	0	40	CIAB	
Nc1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1	70462871	BMTLPRBBQARMCH-UHFFFAOYSA-N	288.350	4.188	0	40	CIAB	
Clc1cccc2c(I)cccc12	71256866	XLFDQRDVSCTTQN-UHFFFAOYSA-N	288.515	4.098	0	40	CIAB	
CC(C)n1ncc2c1N=C(O)C[C@H]2C1CCCCC1	71283804	FFTACTFRJHOAQD-LBPRGKRZSA-N	261.369	4.120	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1ccc(OC(C)C)nc1	72211923	HFUQEFGUSGDLAN-MRXNPFEDSA-N	276.424	4.196	0	40	CIAB	
COc1ccc(Cl)cc1CSCc1cc(C)on1	72277329	QIHKTVNFDBXXHR-UHFFFAOYSA-N	283.780	4.078	0	40	CIAB	
C[C@@H]1CCCC[C@H]1Nc1cccc(-c2nccn2C)c1	95457164	ARWMFMOGYPQUJU-CZUORRHYSA-N	269.392	4.078	0	40	CIAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=S)Nc2ccccc2)C1	100984405	QFGUQHUFZAZKCE-WMLDXEAASA-N	288.460	4.284	0	40	CIAB	
CC1=C[C@H](C)[C@@H]2CO[C@@H](c3ccc(N(C)C)cc3)[C@@H]1[C@@H]2C	105365085	YCEDBHNMTCHTON-VONVPYQZSA-N	285.431	4.288	0	40	CIAB	
CCOc1cc(F)cc(C(F)(F)F)c1Br	169796844	ZHSFYSPRCUULEW-UHFFFAOYSA-N	287.050	4.006	0	40	CIAB	
COc1ccc(-c2cc(-c3cccs3)on2)cc1	196159039	WSYNRXBNHJLTDH-UHFFFAOYSA-N	257.314	4.079	0	40	CIAB	
Cc1ccc2n1-c1ccccc1CN=C2c1cccc(F)c1	225374750	XDXJUHZRRIFLLQ-UHFFFAOYSA-N	290.341	4.276	0	40	CIAB	
Cc1cc(C)cc(N2C(=O)[C@H](C)SC23CCCCC3)c1	94145	AIROZRSPZFDSES-AWEZNQCLSA-N	289.444	4.432	0	40	CIAB	
CC(C)=CC(=O)Oc1ccc(-c2ccccc2)cc1	148999	FOVAAHACGNRZIX-UHFFFAOYSA-N	252.313	4.225	0	40	CIAB	
O=Cc1c(Cl)n(-c2ccccc2)c2ccccc12	1104927	IOEMMFHEICHTSW-UHFFFAOYSA-N	255.704	4.096	0	40	CIAB	biogenic
Cc1c(Cl)cccc1NC(=O)C1=Cc2ccccc2OC1	1391526	KJOHHEAOTGYROG-UHFFFAOYSA-N	299.757	4.063	0	40	CIAB	
O[C@H](C[C@@H]1CCCCN1)c1ccc2c(c1)oc1ccccc12	1580918	LKHZVNUBYURFCB-WMLDXEAASA-N	295.382	4.152	0	40	CIAB	in-vitro
Cc1ccc(C(C)C)c(OCc2nnc3n2CCCCC3)c1	2656417	RGOYZLFWPWJHLQ-UHFFFAOYSA-N	299.418	4.015	0	40	CIAB	
CCCCCOc1ccc(NC(=O)CC2CCC2)cc1	3155714	SJFPNVSZLNLHCD-UHFFFAOYSA-N	275.392	4.384	0	40	CIAB	
O=C(Nc1ccc(SC(F)F)cc1)c1ccccc1F	3167192	MZVZLPAVZDHXLP-UHFFFAOYSA-N	297.301	4.393	0	40	CIAB	
S=c1oc2cc(Cl)ccc2n1CN1CCCCC1	4357637	MWWXRYGSKZZWDZ-UHFFFAOYSA-N	282.796	4.061	0	40	CIAB	
C[C@@H]1[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)N1C(C)(C)C	5046014	JDPACBNWJBMGSW-JSUXSXOPSA-N	293.410	4.408	0	40	CIAB	
Cc1c(C(=O)NC2CCCCC2)oc2ccc(Cl)cc12	6539770	DAFHYLUTNDISGR-UHFFFAOYSA-N	291.778	4.457	0	40	CIAB	
Cc1ccc(C)c(NC(=O)CCOc2ccccc2C)c1	7608231	JQJQICLLFJHJQR-UHFFFAOYSA-N	283.371	4.019	0	40	CIAB	
O=C(CCSCc1ccccc1)Nc1ccccc1F	7685412	DSNFOKDAGCEHKM-UHFFFAOYSA-N	289.375	4.088	0	40	CIAB	
O=C(Nc1ccccc1)C1(c2cccs2)CCCC1	12157752	RFRYMONSHCUGIV-UHFFFAOYSA-N	271.385	4.199	0	40	CIAB	
O=C(Nc1ccccc1-c1cccs1)c1ccoc1	12916797	HZQJCJLQGCYKCL-UHFFFAOYSA-N	269.325	4.260	0	40	CIAB	
Clc1ccc2[nH]cc(CCc3ccncc3)c2c1	14982491	WXJHBMDJCMGNBU-UHFFFAOYSA-N	256.736	4.002	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccc(F)cc2)C1(C)C	16467638	UBFMUXYUGKFIRH-KGLIPLIRSA-N	261.340	4.003	0	40	CIAB	
O=C(O)[C@@H](Sc1cccc2cccnc12)c1ccccc1	16477144	AXLYXXCCWLAJMU-INIZCTEOSA-N	295.363	4.153	0	40	CIAB	
C1CCCC(NNC2CCCCCCC2)CCC1	19167428	CEEWGZAAAMDQMD-UHFFFAOYSA-N	252.446	4.306	0	40	CIAB	
c1ccc(OCCSc2cccc3cccnc23)cc1	30835671	FJHYHIJLAOLPBL-UHFFFAOYSA-N	281.380	4.406	0	40	CIAB	
Cc1cccc(N2CCN([C@@H](C)c3ccc(F)cc3)CC2)c1	32851059	SMJRFRPXYWAQOK-INIZCTEOSA-N	298.405	4.017	0	40	CIAB	
C=C1c2ccccc2NC(=O)N1Cc1ccc(F)c(C)c1	32906274	AGXLBAIWMZICHM-UHFFFAOYSA-N	282.318	4.153	0	40	CIAB	
O=C(c1ccsc1)c1cc(Cl)ccc1Cl	35379359	XPDCRXCCIJETNR-UHFFFAOYSA-N	257.141	4.286	0	40	CIAB	
CCC(C)(C)c1ccc(O[C@H]2CCCNC2)c(Cl)c1	42775286	BVNQKNYLFIGRBB-ZDUSSCGKSA-N	281.827	4.158	0	40	CIAB	
c1ccc([C@@H]2CCN(c3nc4ccccc4s3)C2)cc1	59461263	URUCROYNXFIVMY-CQSZACIVSA-N	280.396	4.290	0	40	CIAB	
CCCCN1CCCC[C@H]1c1cnc(S)cc1C	72218345	LWHDGMHVQFVJQJ-AWEZNQCLSA-N	264.438	4.006	0	40	CIAB	
CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1	81217737	XTBADVAUAMIKPE-OAHLLOKOSA-N	289.762	4.136	0	40	CIAB	
Cc1nc(S[C@H](C)c2nc3ccccc3o2)oc1C	95993768	MFKNSHBMAPWSHJ-SNVBAGLBSA-N	274.345	4.286	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	108898643	AKVWAUMPLCGVTL-SRVKXCTJSA-N	293.794	4.113	0	40	CIAB	
Cc1cccc([C@@H](NC(=O)C(C)(C)C)c2ccccc2)c1	224405475	AUWFMDKQELITIV-KRWDZBQOSA-N	281.399	4.247	0	40	CIAB	
Cc1nc(N[C@H]2CCCc3ccccc32)cc(C(F)F)n1	1888875706	GVOGHDSOACBHQJ-ZDUSSCGKSA-N	289.329	4.212	0	40	CIAB	
COc1ccccc1NC(=O)c1oc2ccccc2c1C	267379	ZINDVCUJACZJOG-UHFFFAOYSA-N	281.311	4.002	0	40	CIAB	
OCc1ccccc1OCc1ccc(Cl)cc1Cl	516924	OPRQDKWQRNOTEF-UHFFFAOYSA-N	283.154	4.065	0	40	CIAB	
CCOC(=O)[C@@H](c1ccccc1)[C@H](C)c1ccccc1	1632661	MPHDMYFGULPVHB-RHSMWYFYSA-N	268.356	4.137	0	40	CIAB	
FC(F)(F)C(Cl)(c1ccccc1)C(F)(F)F	2566525	DGTQQDMGYPZUIN-UHFFFAOYSA-N	262.580	4.245	0	40	CIAB	
CC1=CC(C)(C)N=C(S)N1c1ccccc1Cl	3633576	WXCVNTSZORXSRP-UHFFFAOYSA-N	266.797	4.128	0	40	CIAB	
COc1ccc(/C=C\c2ccnc3ccccc23)c(OC)c1	4707738	JWVFZPJNCCZECZ-FPLPWBNLSA-N	291.350	4.422	0	40	CIAB	
Cc1cc(-c2cnc3ccccc3n2)nc2ccccc12	5744253	NRCBNQPQXARCPE-UHFFFAOYSA-N	271.323	4.153	0	40	CIAB	
CCCCOc1ccc(NC(=O)c2cccs2)cc1	5951668	WRLOKGIHVQGQRF-UHFFFAOYSA-N	275.373	4.179	0	40	CIAB	
Cc1ccc2cccc(NC(=O)c3ccc(C)c(C)c3)c2n1	9668614	XMPIRLRYLMMVDK-UHFFFAOYSA-N	290.366	4.412	0	40	CIAB	
CC[C@@H](CNC(=O)/C=C/c1sccc1C)c1ccccc1	12932055	NIBOCIUPHOVLTM-FEAKQIBJSA-N	299.439	4.380	0	40	CIAB	
CC(C)c1ccc(C(=O)Nc2cc(F)ccc2F)cc1	15005398	ASDMIIIZKZKHGK-UHFFFAOYSA-N	275.298	4.341	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1	20025368	MGZFQKLMVDIFCX-UHFFFAOYSA-N	297.251	4.405	0	40	CIAB	
CCCCN(CC)C(=O)CCSc1ccc(Cl)cc1	20081851	QIKRYJWVDXMAOL-UHFFFAOYSA-N	299.867	4.471	0	40	CIAB	
CC[C@@H](NC(=O)Cc1ccc(C)c(C)c1)c1ccccc1	20109150	VUARJTTTWMFMCO-GOSISDBHSA-N	281.399	4.113	0	40	CIAB	
c1ccc2c(c1)CCC[C@H]2CNc1ncnc2sccc12	29526156	GVAQQJJFHYIDIR-ZDUSSCGKSA-N	295.411	4.223	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2ccc(Cl)s2)s1	32039112	RABCHQPFASNYGA-MRVPVSSYSA-N	285.821	4.262	0	40	CIAB	
Cc1ccc(C)c(NC(=O)Nc2ccc3c(c2)CCC3)c1	32578368	DOXRHWDJAUGBTA-UHFFFAOYSA-N	280.371	4.436	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1cc(OC)ccc1OC	37353781	SWUVMCGLDMJNNQ-LBPRGKRZSA-N	264.365	4.103	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N[C@@H](C)c1ccc(C)o1	40095900	RZKNQWVXFWQBGF-ZDUSSCGKSA-N	286.375	4.342	0	40	CIAB	
Cc1ccc([C@@H](O)c2cccc(Br)c2)cc1C	40241825	XZVVBPXWBZJNLP-HNNXBMFYSA-N	291.188	4.148	0	40	CIAB	
COc1ccc2oc(C(=O)Nc3ccc(C)cc3)cc2c1	41306277	YHISRRPVMPCWAO-UHFFFAOYSA-N	281.311	4.002	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)Nc1ccccc1SC(F)F	43552769	DEYYAECJYYJEFY-SECBINFHSA-N	288.363	4.167	0	40	CIAB	
Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1Cl	45954170	YFDKGHTVKCKMLN-UHFFFAOYSA-N	279.126	4.384	0	40	CIAB	
c1ccc(OC2CCCC2)c(N[C@@H]2CCCSC2)c1	95983200	LRPKYURLNWTTIK-CYBMUJFWSA-N	277.433	4.316	0	40	CIAB	
COc1cc(OC)cc(C(=O)C[C@@H](C)CC(C)(C)C)c1	168619221	FAXSKLAGFAPDQN-GFCCVEGCSA-N	278.392	4.349	0	40	CIAB	
COc1ccc(-c2cn3c(n2)sc2ccccc23)cc1	21895	TVRJGMHZQDLOPH-UHFFFAOYSA-N	280.352	4.225	0	40	CIAB	biogenic
Fc1ccccc1CSc1nc2ccccc2o1	97258	XZHOAOWFXXAZNE-UHFFFAOYSA-N	259.305	4.259	0	40	CIAB	
Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1	558346	HQDUEWAUWWGTOX-UHFFFAOYSA-N	260.296	4.230	0	40	CIAB	
O=C1O[C@H](c2cccc3ccccc23)c2ccccc21	1722237	HSRKFGNBWKOZQH-QGZVFWFLSA-N	260.292	4.100	0	40	CIAB	
CCCCOc1ccccc1NC(=O)c1ccccc1	1777417	JPIITHWARBJGCQ-UHFFFAOYSA-N	269.344	4.118	0	40	CIAB	
O=C(c1ccc(CN2CCCC2)cc1)c1ccccc1Cl	2514574	PYZCZLHRQATHQA-UHFFFAOYSA-N	299.801	4.167	0	40	CIAB	
O=C(CCc1ccccc1)c1ccc(F)cc1Cl	2516343	IXDMUZBAJPZJSH-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
COc1ccc(CCC(=O)c2ccc(Cl)cc2F)cc1	2516578	FURZFISHIKPZFO-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
COc1ccccc1NC(=S)NC1CCCCCCC1	3313816	FHZRYSGANGYLOJ-UHFFFAOYSA-N	292.448	4.095	0	40	CIAB	
C[C@@H](NCc1cccs1)C12CC3CC(CC(C3)C1)C2	4143570	GOEUMOGGECTUKN-JISDDCRVSA-N	275.461	4.443	0	40	CIAB	
C[C@@H](Sc1nc(-c2ccccc2)cn1N)c1ccccc1	4251767	MGAOLRQFXNXRAQ-CYBMUJFWSA-N	295.411	4.117	0	40	CIAB	
CCCCOCCOC(=O)CCCC1CCCCC1	4803962	HMVWRSAROATDCJ-UHFFFAOYSA-N	270.413	4.097	0	40	CIAB	
COc1cc2c(cc1NC(=O)[C@H]1C[C@H]1C)oc1ccccc12	5700723	ZYYNJGAZHGNRKR-PWSUYJOCSA-N	295.338	4.189	0	40	CIAB	
CCc1ccccc1N1Cc2cc(C)c(C)cc2C1	6319742	YWSVNXXDBSONSO-UHFFFAOYSA-N	251.373	4.386	0	40	CIAB	
COc1cccc(Oc2ccc(N)cc2C(F)(F)F)c1	8702505	UOBWUNYJGDTHBV-UHFFFAOYSA-N	283.249	4.089	0	40	CIAB	
O=C(/C=C\c1ccccc1)Nc1cccc2ccccc12	17021672	PRAXZOCGSMFITR-YPKPFQOOSA-N	273.335	4.492	0	40	CIAB	
Cc1cnccc1CN[C@@H]1[C@H]2CCC[C@H]2[C@H]1c1ccccc1	19239546	GAOIPVOSZLYRCS-IYWMVGAKSA-N	292.426	4.062	0	40	CIAB	
CC[C@@H](Oc1cccc(C)c1)C(=O)N[C@@H](C)c1ccccc1	19932818	ANAFUFDGHAZVBU-MAUKXSAKSA-N	297.398	4.030	0	40	CIAB	
CC[C@H](NC(=O)/C=C/c1ccc(C)cc1)c1ccccc1	36562649	FFJQEJCJKMFAIS-JKGDOXCYSA-N	279.383	4.276	0	40	CIAB	
CSCC(=O)N1c2ccccc2Sc2ccccc21	47895665	CHLKNKZOFAJWOF-UHFFFAOYSA-N	287.409	4.179	0	40	CIAB	
O=C(c1ccccc1)N1CCCC[C@@H]1c1cccs1	72221666	CWZSPBCBIYAAJH-CQSZACIVSA-N	271.385	4.116	0	40	CIAB	
Cc1ccc(OCc2csc(-c3ccccc3)n2)nc1	75076999	GNIYCULVZQJSGT-UHFFFAOYSA-N	282.368	4.093	0	40	CIAB	
COc1ccc2nc3ccc(OC)cc3c(Cl)c2c1	95642820	BXRKDNPFLFXVAZ-UHFFFAOYSA-N	273.719	4.059	0	40	CIAB	
Fc1cc(F)cc(-c2ccc(Br)cc2)c1	95728086	GUYWOVXWSWXETF-UHFFFAOYSA-N	269.088	4.394	0	40	CIAB	
COC(=O)c1nc(-c2ccccc2)sc1-c1ccccc1	97141306	IFEPBOJDYIEBOU-UHFFFAOYSA-N	295.363	4.264	0	40	CIAB	
Cc1ccc(CC(=O)N[C@H](C)c2ccccc2C)c(C)c1	223163471	KLZNEJZIGJDZIM-MRXNPFEDSA-N	281.399	4.032	0	40	CIAB	
CCc1ccc(CC(=O)N[C@H](C)c2ccc(C)cc2C)cc1	225858736	YALUOHMQYWWHNI-MRXNPFEDSA-N	295.426	4.286	0	40	CIAB	
CCC[C@H](C)C(=O)c1cc(Br)ccc1F	229199785	VZNGKNLCSPJBLU-QMMMGPOBSA-N	273.145	4.207	0	40	CIAB	
CC(C)c1ccc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1	409022084	IVUCEYOTVQDGTD-NTEUORMPSA-N	289.400	4.255	0	40	CIAB	
CC(=O)Nc1sc(C)cc1-c1nc2ccccc2s1	1888890479	AHLMQCGZFHHHKQ-UHFFFAOYSA-N	288.397	4.292	0	40	CIAB	
CC(=O)c1sc(Nc2ccc(Cl)cc2)nc1C	190297	XOZRUSFCUSTMCO-UHFFFAOYSA-N	266.753	4.051	0	40	CIAB	
Cc1nc2ccccc2cc1C(=O)Nc1ccccc1Cl	353066	LHLOMIJABKAKQQ-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
Fc1ccc(CNc2nc(=S)[nH]c3ccccc23)cc1	425004	CHWSEMMNBNNBCX-UHFFFAOYSA-N	285.347	4.044	0	40	CIAB	
O=C(O)c1ccc(NC2=Nc3cccc4cccc2c34)cc1	522309	HUJDUXHMVGBSCA-UHFFFAOYSA-N	288.306	4.042	0	40	CIAB	
O=C(CCc1nc2ccccc2s1)c1ccc(F)cc1	1422932	QMCIUUIVACJDSX-UHFFFAOYSA-N	285.343	4.251	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc3ncsc3c2)c(C)c1	2630760	GLJWMJHZQYFCMN-UHFFFAOYSA-N	296.395	4.474	0	40	CIAB	
O=C(O)[C@@H](Nc1ccc(Cl)cc1)c1ccc(Cl)cc1	3198618	RVDKUYQDRIIADP-ZDUSSCGKSA-N	296.153	4.231	0	40	CIAB	
CC1(C)[C@H](CCc2ccccc2)CC[C@]1(C)C(=O)O	3846024	AKUSVKCJCIBVQM-RHSMWYFYSA-N	260.377	4.146	0	40	CIAB	biogenic
Cc1ccc(C)c([C@@H]2NCc3ccccc3-n3cccc32)c1	4126372	SFBYAHFYPFOCED-FQEVSTJZSA-N	288.394	4.287	0	40	CIAB	
O=C1c2cccc3cccc(c23)C(=O)N1C1CCCCCC1	4143863	MJTALLBWOWLJFT-UHFFFAOYSA-N	293.366	4.159	0	40	CIAB	
S=c1[nH]nc(-c2cccs2)n1[C@@H]1CCc2ccccc21	4772677	PYRZBHKNBJLCOR-GFCCVEGCSA-N	299.424	4.205	0	40	CIAB	
Cc1ccc(Nc2nc3cc(C)nn3c3ccccc23)cc1	7717243	ILNWYFOKJFVINS-UHFFFAOYSA-N	288.354	4.243	0	40	CIAB	
CCCN(CCC)Cc1c(C)nc2c(C)cccc2c1O	8717554	XGPBOAMPXFAMMQ-UHFFFAOYSA-N	286.419	4.179	0	40	CIAB	
Cc1ccnc(NC(=O)c2ccc(-c3ccccc3F)o2)c1	9322108	GXYJGNYGWRMSNZ-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
Cc1ccc(NC(=O)C[C@@H]2C=CCC2)c(Br)c1	9366764	WTKZVHDBLRPLRA-LLVKDONJSA-N	294.192	4.052	0	40	CIAB	
COc1ccc(NC(=O)/C=C/c2ccc([C@@H]3C[C@@H]3C)o2)cc1	12807409	IWTRYLXICOVLSB-PBPOAJCHSA-N	297.354	4.064	0	40	CIAB	
CCCCOc1ccccc1C(=O)Nc1cccc(OC)c1	14032003	BUIQIMYMSFNALR-UHFFFAOYSA-N	299.370	4.126	0	40	CIAB	
CC1CCN(c2ccc(NC(=O)C(C)C)cc2Cl)CC1	14268867	DANWCDWEYCKGTC-UHFFFAOYSA-N	294.826	4.171	0	40	CIAB	
Cc1ccc([C@@H](N)c2ccc(C(F)(F)F)cc2)cc1	19806994	LPUYXQTZGHIZCF-CQSZACIVSA-N	265.278	4.062	0	40	CIAB	
FC(F)(F)c1cnc(NC2CCCCC2)c(Cl)c1	21040741	JJXQBNRIWQKFFN-UHFFFAOYSA-N	278.705	4.498	0	40	CIAB	
Nc1ccccc1C(=O)c1ccc(-c2ccccc2)cc1	38285626	ISHRUVAAZLDMKC-UHFFFAOYSA-N	273.335	4.167	0	40	CIAB	
c1ccc2c(c1)SCCCN2Cc1nc2ccccc2o1	48333998	BCDJLUVWQOJVNY-UHFFFAOYSA-N	296.395	4.330	0	40	CIAB	
COCc1ccc(-c2cccc(Br)c2)cc1	95740171	ZKVCYCKWTFEWQW-UHFFFAOYSA-N	277.161	4.263	0	40	CIAB	
Cc1cccc(C(=O)c2c(F)cccc2Cl)c1C	95916787	BNGKZNBKYFAGTM-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
CC(C)[C@H](C)NC(=O)CCc1ccc(C(C)(C)C)cc1	225203150	QNLRQYOGAOQCHE-AWEZNQCLSA-N	275.436	4.077	0	40	CIAB	
CCC[C@@H](C)C(=O)c1ccc(Br)c(C)c1	233272305	ZAEARFRDRRXZBS-SECBINFHSA-N	269.182	4.376	0	40	CIAB	
FC(F)c1cc(Br)sc1Br	575628894	FPXMUJQXXHVIJW-UHFFFAOYSA-N	291.942	4.211	0	40	CIAB	
Cc1ccc(NC(=O)Cc2c(F)cccc2Cl)c(C)c1	367293	IWPVURDOMJDRKV-UHFFFAOYSA-N	291.753	4.277	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)Nc2cccc(C)c2)cc1	370919	KVYBEVCETYRLMY-CQSZACIVSA-N	268.360	4.186	0	40	CIAB	
Cc1ccc([S@@](=O)/C(F)=C/c2ccccc2)cc1	482029	FKIXGSVTAKLSEQ-OTMARIDSSA-N	260.333	4.071	0	40	CIAB	
Cc1ccc([C@H]2CC(=O)n3c(nc4ccccc43)S2)cc1	1470215	VRQTUUBPBRFALB-OAHLLOKOSA-N	294.379	4.222	0	40	CIAB	
CCCCC[C@H]1[C@H](C)C1(Br)Br	2144942	LNIYJPDSCQXEEQ-YUMQZZPRSA-N	284.035	4.319	0	40	CIAB	
CC[C@@H]1C[C@@H](CC(=O)Nc2ccc(F)cc2)C1(C)C	3172144	JDQVMIUTDUYVDV-NEPJUHHUSA-N	263.356	4.227	0	40	CIAB	
CCNCc1ccc(-c2cc(Cl)ccc2Cl)o1	4942875	YAFWOZQTNHUIBF-UHFFFAOYSA-N	270.159	4.363	0	40	CIAB	
O=C(O)[C@H](Nc1c(Cl)cccc1Cl)c1ccccc1	5604313	IVRZWRJVWKAMMF-GFCCVEGCSA-N	296.153	4.231	0	40	CIAB	
Cc1cc2occ(CC(=O)Nc3ccccc3)c2cc1C	7609396	IHUOYIFSYCCGKI-UHFFFAOYSA-N	279.339	4.231	0	40	CIAB	
O=C(Cc1cccc(F)c1)Nc1ccccc1C(F)(F)F	9217344	MNMVZEKIQJJPQS-UHFFFAOYSA-N	297.251	4.026	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2cccc3cccnc23)c1	12764698	KJSXVZBAACZRHE-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
CSc1cccc(NC(=O)N[C@H]2CCCC[C@H]2C)c1	13320137	OLXOJPLTXHZAIN-RISCZKNCSA-N	278.421	4.109	0	40	CIAB	
CCc1ccccc1NC(=O)c1ccc(Cl)cc1F	15604627	HJOXPRGCJPGVOE-UHFFFAOYSA-N	277.726	4.294	0	40	CIAB	
CC(C)C[C@@H](NC(=O)Cc1ccc(F)cc1)c1ccccc1	21835425	KBARNZZFPCTOEJ-GOSISDBHSA-N	299.389	4.272	0	40	CIAB	
Cc1cc2cc(NC(=O)c3c(C)noc3C(C)C)ccc2[nH]1	40510837	GQKOKYCZOVHRBH-UHFFFAOYSA-N	297.358	4.148	0	40	CIAB	
CNc1nc(Nc2cc(C)ccc2C)nc2ccccc12	41146593	MXYRNWSSPZYXQR-UHFFFAOYSA-N	278.359	4.032	0	40	CIAB	
Cc1cccc(C)c1NC(=O)C(C)(C)c1ccccc1	75496706	BCWSJIQTADPIRM-UHFFFAOYSA-N	267.372	4.220	0	40	CIAB	
CCCCOc1ccccc1C(=O)Nc1cccc(F)c1	78536247	AIMFQGSGFGZSLY-UHFFFAOYSA-N	287.334	4.257	0	40	CIAB	
COc1cccc([C@H](OC(=O)C2CCC2)C(C)(C)C)c1	84169159	ZNBDPXYQMPUWQR-HNNXBMFYSA-N	276.376	4.126	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)c1cccc(C)c1C	95916305	XNMFTZVRIWTUBB-UHFFFAOYSA-N	274.747	4.196	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(F)cc2Cl)cc1F	95916950	SLOVSYRVDIQGTD-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
O=C(CCc1ccccc1)c1ccccc1OC(F)(F)F	109709540	CWADAAGTDSQAKC-UHFFFAOYSA-N	294.272	4.401	0	40	CIAB	
CC(C)(C)C(=O)n1c2c(c3ccccc31)CCCC2	136612511	SCLVNDUONNUVBL-UHFFFAOYSA-N	255.361	4.206	0	40	CIAB	
Cc1ccc(NC(=O)Cc2ccc(Cl)cc2F)cc1C	223782792	XSDIKAGYAHRONU-UHFFFAOYSA-N	291.753	4.277	0	40	CIAB	
Cc1cc(N)c(NC(=O)c2ccccc2Cl)cc1Cl	226346950	JGCBIVOGINOVRN-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
COc1ccc(C(=O)OC[C@H]2[C@H](C=C(C)C)C2(C)C)cc1	1663806	PNZPHGKEBJTBTF-HOTGVXAUSA-N	288.387	4.090	0	40	CIAB	
C[C@@H](COc1ccc(/C=C/c2ccccc2)cc1)CN(C)C	1682237	FUIKNPYIDOJTAD-OAGJVSPASA-N	295.426	4.434	0	40	CIAB	
CC(=O)Nc1ccc(C2CCCCC2)cc1Br	1712909	MITNMYVLRVDROC-UHFFFAOYSA-N	296.208	4.455	0	40	CIAB	
COc1cccc(CCC(=O)c2ccc(Cl)cc2)c1	2516508	BZXUSBHTLNEYPB-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2c(F)cccc2F)cc1C	2760044	TWBOMGYYCXTIHX-GFCCVEGCSA-N	289.325	4.073	0	40	CIAB	
Cc1cc(C)cc(NC(=S)N2CCc3ccccc32)c1	3274625	FUVDSKFSEYRRCD-UHFFFAOYSA-N	282.412	4.063	0	40	CIAB	
C1=CC[C@@H]2[C@H](C1)CN1CCCc3c([nH]c4ccccc34)[C@@H]21	4026710	XGOIUNFXMAIFSF-PJIJBLCYSA-N	278.399	4.053	0	40	CIAB	biogenic
Cc1cc(C(=O)c2cccc(Br)c2)ccc1F	4241763	HOHYIYYZWQBAGC-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
CCCc1ccc(OCc2cnc(Cl)s2)cc1	5714790	RVWBFBCEJRMCLX-UHFFFAOYSA-N	267.781	4.328	0	40	CIAB	
CCCNCc1ccc(OCc2cccc(C)c2)c(OC)c1	7262361	ZDIRTAKUGRUFMP-UHFFFAOYSA-N	299.414	4.082	0	40	CIAB	
CCc1ccc(-c2nc(NC3CC3)sc2C)cc1	7274625	FWMXHZRNCHVKAY-UHFFFAOYSA-N	258.390	4.255	0	40	CIAB	
Cc1ccc(Oc2ccc(-n3cccc3C=O)cc2)cc1	8701932	LWSUTUNUPAUALX-UHFFFAOYSA-N	277.323	4.391	0	40	CIAB	
Cc1ccc2nc(=S)[nH]c(-c3ccccc3)c2c1	12249799	HWLKRBOGVVNSFV-UHFFFAOYSA-N	252.342	4.268	0	40	CIAB	
Cc1ccc(C)c(Cn2c(C)c(C=O)c3ccccc32)c1	12396921	BKBLYESGHXPJPV-UHFFFAOYSA-N	277.367	4.427	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)N1CC[C@H]2CCCC[C@@H]2C1	16428324	GSGFRNVOFJHTPD-CHWSQXEVSA-N	292.810	4.384	0	40	CIAB	
CC(=O)Nc1ccc(/C=C\c2ccnc3ccccc23)cc1	17062673	HSSYNCBUAFFOIP-TWGQIWQCSA-N	288.350	4.364	0	40	CIAB	
CCOc1ccc(NC[C@@H](C)Oc2cccc(C)c2)cc1	19737667	HORLRJDLDORBJE-OAHLLOKOSA-N	285.387	4.273	0	40	CIAB	
CC(C)SCC(=O)c1ccc(Cl)c(Cl)c1	36179881	GATNWRYWUUHMRU-UHFFFAOYSA-N	263.189	4.318	0	40	CIAB	
O=C(c1[nH]c2ccccc2c1Cl)N1CCc2ccccc21	40143257	MMMGVXHXQVYHPZ-UHFFFAOYSA-N	296.757	4.024	0	40	CIAB	
Cc1ccc(NC(=O)N[C@H](C)c2ccccc2C)c(C)c1	43143407	RVHZIURHROVMDX-OAHLLOKOSA-N	282.387	4.495	0	40	CIAB	
CCCC(=O)c1ccc(Cl)c(C(F)(F)F)c1	49838185	SAFXQFFPDVFHLA-UHFFFAOYSA-N	250.647	4.342	0	40	CIAB	
Nc1nc(-c2cccs2)cc(-c2ccccc2Cl)n1	71977816	MGNIGNRVZHNBQL-UHFFFAOYSA-N	287.775	4.108	0	40	CIAB	
C[C@H](NC(=O)c1cc(F)ccc1Cl)c1ccc(F)cc1	72331801	HJPAQLZQMGNTGF-VIFPVBQESA-N	295.716	4.109	0	40	CIAB	
COc1cccc(F)c1C(=O)c1ccc(Cl)c(Cl)c1	88079970	WHNQFABZDLHRQF-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
C[C@H](N[C@H](C)c1ccccc1)c1cc(F)cc(F)c1	94820318	JFBUPTFKLMWNFJ-NEPJUHHUSA-N	261.315	4.377	0	40	CIAB	
O=C(c1cccc(Oc2ccc(F)cc2)c1)C(F)(F)F	101106364	RLGZZMSYMANYRG-UHFFFAOYSA-N	284.208	4.363	0	40	CIAB	
C[C@H](NC(=O)c1ccc(F)cc1Cl)[C@H]1C[C@H]2CC[C@H]1C2	102181448	DUIZBZJEUSQOSX-AYGWYOGXSA-N	295.785	4.034	0	40	CIAB	
Cc1cc(C)c(C(=O)N2CCCc3ccccc32)cc1C	225645826	GBTUPBOLSCAMSJ-UHFFFAOYSA-N	279.383	4.205	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)c1cccc(N)c1	226265207	BLYIHRBPSFKUSW-LBPRGKRZSA-N	268.360	4.035	0	40	CIAB	
CC(C)(C)SC[C@@H]1CCCCN1C(=O)[C@@H]1CC=CCC1	390830956	OPOBYQMGRYHRRT-CABCVRRESA-N	295.492	4.256	0	40	CIAB	
Cc1c(C(=O)C2CCCC2)cccc1C(F)(F)F	575360318	GIXMYLCOMWXXFJ-UHFFFAOYSA-N	256.267	4.387	0	40	CIAB	
C[C@H]1c2ccccc2C[C@@H](CCN(C)C)c2ccccc21	1579671	LYMOVRPSPQDFNQ-DOTOQJQBSA-N	279.427	4.430	0	40	CIAB	
Cc1ccccc1[C@@H]1CC(=O)c2ccccc2[C@@H]1C	1691198	HUFUMEYHWHDBLU-SUMWQHHRSA-N	250.341	4.469	0	40	CIAB	
Cc1cc(C(=O)O)c(C)c2c1sc1ccccc12	1708243	KAHTYLIMSKLDDV-UHFFFAOYSA-N	256.326	4.370	0	40	CIAB	
CC1CCC(C2=CS[C@H]3CCCC[C@H]3N2)CC1	1735528	OBARVIAJBZZFED-SJQFEJMWSA-N	251.439	4.302	0	40	CIAB	
Cc1cc(C)cc(C(=O)N[C@H]2CCCc3ccccc32)c1	2773703	SCLDIPVSIYGXGX-SFHVURJKSA-N	279.383	4.111	0	40	CIAB	
COc1ccc2c(c1)CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]21	4370088	BCWWDWHFBMPLFQ-DWRORGKVSA-N	284.399	4.120	0	40	CIAB	
Cc1ccc(NCc2cc3cccc(C)c3[nH]c2=O)c(C)c1	5163350	IWQKONSKWLAYGG-UHFFFAOYSA-N	292.382	4.065	0	40	CIAB	
CN1c2ccccc2C(C)(C)[C@H]1/C=C/Nc1ccccc1	5261075	CGSKZZBCYCZXLN-KAUXGEHWSA-N	278.399	4.408	0	40	CIAB	
CCn1cc(NC(=O)NCc2cccs2)c2ccccc21	5266066	MKXZTZZQTPQRQD-UHFFFAOYSA-N	299.399	4.044	0	40	CIAB	
O=C(Cc1cccc2ccccc12)Nc1ccc(F)c(F)c1	5679813	YZKQRINZCZLJAN-UHFFFAOYSA-N	297.304	4.299	0	40	CIAB	
Clc1ccc(-c2[nH]ncc2CNCc2ccccc2)cc1	6088077	PSNGTEFKMWFIEG-UHFFFAOYSA-N	297.789	4.020	0	40	CIAB	
Cc1cc(Oc2ccc3c(c2)OCO3)nc2ccccc12	6831775	DHWHABPJYUVXRA-UHFFFAOYSA-N	279.295	4.064	0	40	CIAB	
CSc1ccccc1NC(=O)Cc1ccc(C)c(C)c1	7264851	BJUFJTXILVAZSC-UHFFFAOYSA-N	285.412	4.207	0	40	CIAB	
CCCCC(=O)Nc1cccc(Cl)c1N1CCCCC1	9892027	MAFGJZBRJKRKJK-UHFFFAOYSA-N	294.826	4.459	0	40	CIAB	
CC(=O)c1cccc(OCc2cccc3cccnc23)c1	10855897	NUASFLBXJILZHX-UHFFFAOYSA-N	277.323	4.016	0	40	CIAB	
CC[C@H](Oc1ccccc1C)C(=O)Nc1cccc(C)c1	13994459	NFUQJKGJCBERTP-INIZCTEOSA-N	283.371	4.100	0	40	CIAB	
CC[C@H](CNC(=O)/C=C/c1ccc(F)cc1)c1ccccc1	15541192	YITKRPYTLZVNNO-QSOAKEGCSA-N	297.373	4.149	0	40	CIAB	
CCCC[C@@H]1C[C@@]1(Br)[C@H](O)c1ccccc1	33378763	HHUABOVBWUINQY-MCIONIFRSA-N	283.209	4.064	0	40	CIAB	
CCOC(=O)C(C)(C)[C@H](Nc1ccccc1)c1ccccc1	34576634	TVSCYZSSCNOTRU-QGZVFWFLSA-N	297.398	4.429	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)NC1CCCCC1)C2	35193796	GZQSSSPAIPVQJC-DXCKQFNASA-N	279.424	4.260	0	40	CIAB	
CC1(C)[C@@H](/C=C\c2ccccc2)CC[C@]1(C)C(=O)O	36019052	JHNAXAWXCMJBGR-BULOSTIZSA-N	258.361	4.227	0	40	CIAB	
Cc1ccc(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1C	48355742	RHQDSCCDBTYSDQ-HOTGVXAUSA-N	286.419	4.347	0	40	CIAB	
CC(C)(C)Sc1ccc([C@H](O)c2ccccc2)cn1	72225746	FRXXUFDMIKHBEE-OAHLLOKOSA-N	273.401	4.054	0	40	CIAB	
Cc1ccc(Cc2c(C(=O)O)sc3ccccc23)cc1	75437944	ABSRDUPEOYTWRH-UHFFFAOYSA-N	282.364	4.499	0	40	CIAB	
O=Cc1cc(Cl)ccc1OCc1ccc(F)c(F)c1	95738893	HQSMVHSWNGUOAS-UHFFFAOYSA-N	282.673	4.010	0	40	CIAB	
CC1(C)[C@@H]2CC[C@]1(C)c1nn(-c3ccccc3)cc12	100367231	VVPMADGORGSUFT-RHSMWYFYSA-N	252.361	4.047	0	40	CIAB	
CNCC12C[C@H]3C[C@H](C1)CC(c1ccc(C)cc1)(C3)C2	100846001	XZFSZFKQJQUVFX-FDCMFXBMSA-N	269.432	4.052	0	40	CIAB	
Cc1ccc(NC(=O)c2conc2-c2ccccc2)cc1C	225870935	CCKKKNKSSGXNTI-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
CCC[n+]1ccc(-c2nc3c(C)cc(C)cc3s2)cc1	226773247	VRXQDLFUOZEDPB-UHFFFAOYSA-N	283.420	4.278	0	40	CIAB	
Fc1cccc2c(-c3ccc(Br)cc3)n[nH]c12	605704818	DLUSGXSPIDLTOA-UHFFFAOYSA-N	291.123	4.132	0	40	CIAB	
O=C(Nc1ccc(F)cc1F)c1ccc2ccccc2c1	580755	RGQHWSGISDPNJU-UHFFFAOYSA-N	283.277	4.370	0	40	CIAB	
O[C@@H](C[C@@H]1CCCCN1)c1ccc2c(c1)oc1ccccc12	1580919	LKHZVNUBYURFCB-YOEHRIQHSA-N	295.382	4.152	0	40	CIAB	in-vitro
O=C(Nc1c(Cl)cccc1Cl)OCc1ccco1	1590763	GXFMEEPGKCCDSG-UHFFFAOYSA-N	286.114	4.335	0	40	CIAB	
COc1ccc(Cc2ccc(N(C)C)c(Cl)c2)cc1	1665259	FRPQJYUWJMIBHE-UHFFFAOYSA-N	275.779	4.005	0	40	CIAB	
CCC1(CC)COC(C)(CCc2ccc(OC)cc2)OC1	1671350	NRFVTFUOUKSGKR-UHFFFAOYSA-N	292.419	4.197	0	40	CIAB	
Cc1ccccc1[C@@H]1CC(=O)c2ccccc2[C@H]1C	1691196	HUFUMEYHWHDBLU-CXAGYDPISA-N	250.341	4.469	0	40	CIAB	
CCCCC(=O)Nc1nc2ccc(Cl)cc2s1	4154972	JAFVIBSIRVUMFE-UHFFFAOYSA-N	268.769	4.078	0	40	CIAB	
C1=NN(c2ccccc2)[C@H]2c3[nH]c4ccccc4c3CC[C@H]12	4844318	SYKNYDCIRDOTPO-BFUOFWGJSA-N	287.366	4.277	0	40	CIAB	
CCC[C@@H](C)NC(=O)/C(=C/c1ccco1)c1ccccc1	6324733	KNZZFEPVFHWWIY-INQVIGDZSA-N	283.371	4.125	0	40	CIAB	
CCCOc1ccc(C(=O)Nc2ccccc2OCC)cc1	7310891	FIFOTHIELLISKY-UHFFFAOYSA-N	299.370	4.126	0	40	CIAB	
c1csc([C@@H]2CCCN2c2ncnc3sccc23)c1	7981794	IOUDLJSEOHUKIA-NSHDSACASA-N	287.413	4.094	0	40	CIAB	
O=C(c1ccc(F)cc1)N(c1ccccc1)c1ccccn1	9644348	PTKQJSLBBFZEMJ-UHFFFAOYSA-N	292.313	4.199	0	40	CIAB	
O=C(c1ccc(Cl)cc1)N1CCC[C@H]1c1ccccc1	9894910	KGDOXFSVLLRQIL-INIZCTEOSA-N	285.774	4.317	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)N1CC[C@@H]2CCCC[C@H]2C1	16428327	GSGFRNVOFJHTPD-STQMWFEESA-N	292.810	4.384	0	40	CIAB	
C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)C(=O)CC[C@@H]12	17302641	HJTUINCBGMVXOB-STEAMIEHSA-N	284.399	4.008	0	40	CIAB	
Clc1ccc(OCCNC2CCCCC2)c(Cl)c1	19737915	HOJPVRDAOSJEHF-UHFFFAOYSA-N	288.218	4.295	0	40	CIAB	
FC(F)(F)c1ccc([C@@H]2NCCc3sccc32)cc1	20223804	KIPRTQNWIXZVKX-ZDUSSCGKSA-N	283.318	4.002	0	40	CIAB	
Cc1ccc(NC(=O)N2CCCCCCC2)c(Cl)c1	20515208	PZZRZRMACGSDOK-UHFFFAOYSA-N	280.799	4.446	0	40	CIAB	
O=C(C[C@H]1C=CCC1)Nc1cccc(OC2CCCC2)c1	29070764	HCTZZYXCSCIKDB-AWEZNQCLSA-N	285.387	4.303	0	40	CIAB	
Cc1nc(-c2cccc(NC3CCCCCCC3)c2)n[nH]1	37781573	XSQJSSDODMUSGT-UHFFFAOYSA-N	284.407	4.305	0	40	CIAB	
Cc1ccc([C@H](O)CN2CCC[C@@H]2c2ccc(F)cc2)cc1	78938654	UZHVMMYTMPFKFL-RTBURBONSA-N	299.389	4.005	0	40	CIAB	
CSc1ccc(C(=O)c2ccc(C)c(F)c2)cc1	79601176	KFVPIWWWKAACDH-UHFFFAOYSA-N	260.333	4.087	0	40	CIAB	
C[C@@H](NC1(c2ccccc2)CCCC1)c1cncc(F)c1	97037787	BVQWXHVTPNCRDA-CQSZACIVSA-N	284.378	4.341	0	40	CIAB	
CC(=O)CC(=O)c1c(-c2ccccc2)n(C)c2ccccc12	101214536	ZFXOHBAWEFYMBX-UHFFFAOYSA-N	291.350	4.007	0	40	CIAB	
C[C@H](NC(=O)c1cccc2ccccc12)[C@H]1C[C@@H]2CC[C@@H]1C2	101344248	XJRYSKXUKVVAET-XWESNNAXSA-N	293.410	4.394	0	40	CIAB	
CCc1ccc(/C=C/C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	102303896	ACRRDIXUKNFNQM-LDQQXWFGSA-N	297.442	4.203	0	40	CIAB	
C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1	1482162	MVMQESMQSYOVGV-HNNXBMFYSA-N	292.426	4.147	0	40	CIAB	biogenic,world
CCCc1nn2cc(-c3ccc(Cl)cc3)nc2s1	6748227	BMERDYPTXIMHMT-UHFFFAOYSA-N	277.780	4.064	0	40	CIAB	
CCN(Cc1ccccc1)C(=S)Nc1ccc(C)cc1	7529414	ONDANPJLCALNRD-UHFFFAOYSA-N	284.428	4.214	0	40	CIAB	
Cc1ccc(CN(C)C(=S)Nc2ccc(C)cc2)cc1	7583391	SDQFBTDMOBSZPU-UHFFFAOYSA-N	284.428	4.132	0	40	CIAB	
CCNCc1cccc(OCc2ccc(Cl)cc2)c1	8227303	ISSJGIORXDSMSD-UHFFFAOYSA-N	275.779	4.029	0	40	CIAB	
Cc1ccc(C)c(NC(=O)CCOc2ccc(C)c(C)c2)c1	12913218	ZAXFUWBNFQKUPR-UHFFFAOYSA-N	297.398	4.328	0	40	CIAB	
CCc1ccc(-n2c(S)nnc2-c2ccc(C)cc2)cc1	13535559	DAIJXMYIGXHXRC-UHFFFAOYSA-N	295.411	4.094	0	40	CIAB	
Cc1ccc(SCCC(=O)NCc2cccc(C)c2)cc1	13612872	XSZIWKCQNSBKGX-UHFFFAOYSA-N	299.439	4.102	0	40	CIAB	
Cc1ccc(Cl)c(Oc2ccc(N)cc2F)c1	14630651	DGOKRJAHTGPMAQ-UHFFFAOYSA-N	251.688	4.162	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc(Cl)c(N)c2)c(C)c1	19394778	NVAIQMYFGDUYCN-UHFFFAOYSA-N	288.778	4.100	0	40	CIAB	
Nc1ccc(Cl)c(C(=O)Nc2cccc3ccccc23)c1	19398148	BCZRZUMLSUEFCV-UHFFFAOYSA-N	296.757	4.328	0	40	CIAB	
O=C(C[C@@H]1C=CCC1)Nc1cc(Cl)cc2cccnc12	22994135	LXUIIDJVPRWWBU-LLVKDONJSA-N	286.762	4.183	0	40	CIAB	
Cc1c(C(=O)N[C@@H](C)c2ccccn2)sc2ccccc12	25405166	OFWHVKUDKPQPSA-LBPRGKRZSA-N	296.395	4.096	0	40	CIAB	
CC[C@H](C(=O)c1ccc(OC)c(F)c1)c1ccccc1	35423927	LSNBVCJUJOEWAI-AWEZNQCLSA-N	272.319	4.211	0	40	CIAB	
COc1ccc(-c2nc(-c3cccs3)no2)cc1Cl	35671896	HXEWOOQVSWDOKH-UHFFFAOYSA-N	292.747	4.127	0	40	CIAB	
CCCc1cc(=O)c2cc(Oc3ccccc3)ccc2[nH]1	37412971	ZSNFTBBLVPRSRI-UHFFFAOYSA-N	279.339	4.273	0	40	CIAB	in-vitro
CC[C@H]1CCCN(C(=O)Nc2ccc(SC)cc2)C1	40104221	CUKTWCOWRQGERH-LBPRGKRZSA-N	278.421	4.062	0	40	CIAB	
Cc1nc(CNC(C)(C)c2ccc(Cl)cc2)cs1	67011166	QZWWMBOMPMAIND-UHFFFAOYSA-N	280.824	4.130	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@H]1c1ccc(Cl)nc1	72211472	VKDAYSIUOFGGKP-LBPRGKRZSA-N	296.798	4.197	0	40	CIAB	
Nc1cccc(-c2nc3ccc(Cl)cc3s2)c1	73639111	YAFKIWLELBMRFJ-UHFFFAOYSA-N	260.749	4.199	0	40	CIAB	
CC[C@@H](C(=O)c1ccc(OC)cc1OC)c1ccccc1	165423335	IDWAGFREEDFYNE-OAHLLOKOSA-N	284.355	4.080	0	40	CIAB	
CC[C@@H](C)N1c2cc(OC)c(C=O)cc2[C@@H](C)CC1(C)C	223184038	WWDAKQILVKYZDP-QWHCGFSZSA-N	289.419	4.398	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1ccc(OC(C)C)cc1	224272666	DYSIWCTXGGHSGP-HNNXBMFYSA-N	291.435	4.420	0	40	CIAB	
CNc1cc(C)c2oc(-c3ccc(Cl)cc3)nc2c1	226270497	DRESLZHJIPHVPS-UHFFFAOYSA-N	272.735	4.498	0	40	CIAB	
Cc1ccc(NC(=O)N2CC[C@H](c3ccccc3)C2)cc1C	263484	ZSPSSVQJUNQFLX-KRWDZBQOSA-N	294.398	4.325	0	40	CIAB	
CN[C@H]1Cc2cc(Cl)ccc2Sc2ccccc21	347663	WCSUVFJJGYUDFD-ZDUSSCGKSA-N	275.804	4.308	0	40	CIAB	
CCOc1ccccc1CNc1ccc(F)c(Cl)c1	571376	XGCNCAXQERGVTA-UHFFFAOYSA-N	279.742	4.490	0	40	CIAB	
Cc1cccc(O[C@@H](C)C(=O)Nc2c(C)cccc2C)c1	2762475	LXFVZPMDSYZGBM-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
COc1cc(C)ccc1NC(=S)Nc1ccc(C)cc1	2792998	CCXYVKKPHXODCL-UHFFFAOYSA-N	286.400	4.121	0	40	CIAB	
CSc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1	3548794	FPXNJWXFOGHUTB-UHFFFAOYSA-N	291.803	4.243	0	40	CIAB	
CCCC[C@@H](CC)C(=O)NC1CCCCCCC1	5466605	ZEOXCZJMZJUMJC-CQSZACIVSA-N	253.430	4.432	0	40	CIAB	
CCSc1ccccc1C(=O)Nc1ccccc1	6439994	MAFDRBLTMAMGAS-UHFFFAOYSA-N	257.358	4.051	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1ccc(CC)cc1	8383028	UKMDNLIKCPLDBU-HNNXBMFYSA-N	261.409	4.195	0	40	CIAB	
CC(C)CC[C@H](CC(=O)N[C@@H]1CCOC(C)(C)C1)C(C)C	12296621	KALBIOVQHQVRED-HZPDHXFCSA-N	297.483	4.159	0	40	CIAB	biogenic
O=C(c1ccccc1)c1c(-c2ccccc2)nc2ccccn12	12590396	KSJPOMOARKBATQ-UHFFFAOYSA-N	298.345	4.232	0	40	CIAB	
Oc1ccc(-c2nnc(SCC3CCCCC3)o2)cc1	13126447	LRDNGSXVYASVJI-UHFFFAOYSA-N	290.388	4.115	0	40	CIAB	
C[C@@H]1C[C@@H](c2ccccc2)Nc2nc3ccccc3n21	13216277	VAGIBOBEIYQCAC-DOMZBBRYSA-N	263.344	4.154	0	40	CIAB	
Cc1ccccc1NC(=S)Nc1cc(F)ccc1C	13840360	ZOBQXMJTRDLCOE-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
S=c1[nH]nc([C@@H]2C[C@@H]2c2ccccc2)n1-c1ccccc1	16039037	NZNVJIVQSTURJS-HUUCEWRRSA-N	293.395	4.201	0	40	CIAB	
Cc1ccccc1O[C@@H](C)c1nc2c(C)cccc2[nH]1	16903932	GHAKIRCTDFIMOF-ZDUSSCGKSA-N	266.344	4.320	0	40	CIAB	
C[C@H](NC(=O)c1ccc(-c2ccccc2Cl)o1)C1CC1	18207833	BIZILECPEWYVLH-JTQLQIEISA-N	289.762	4.128	0	40	CIAB	
COc1ccc(CN2CCC[C@H](C)C2)c2ccccc12	23282034	RTFFMZZSCRMNCK-AWEZNQCLSA-N	269.388	4.080	0	40	CIAB	
c1nnc(SCCC23CC4CC(CC(C4)C2)C3)s1	32956519	KJGABRVPMDHXIV-UHFFFAOYSA-N	280.462	4.237	0	40	CIAB	
O=C(c1cc(F)ccc1F)c1cccc2ccccc12	36940250	DIRKTESIUYKWDI-UHFFFAOYSA-N	268.262	4.349	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N1CCCC[C@H]1CC	40095919	BSAKCUNBWSIPOK-OAHLLOKOSA-N	274.408	4.354	0	40	CIAB	
O=C(c1cccc(Cl)c1)c1cncc2ccccc12	45028882	GZDYNPHWMFJYPP-UHFFFAOYSA-N	267.715	4.119	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(F)cc2F)c(F)c1	47367825	RRMNICUAQLQMSC-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
O=C(CCc1cccs1)N1CCC[C@@H]1c1ccsc1	48285726	DZXYUWPYSUKLNT-CQSZACIVSA-N	291.441	4.106	0	40	CIAB	
O=C(O)[C@@H](Sc1cccs1)c1cccc(Cl)c1	68592474	XVWXADZFAGKNBC-NSHDSACASA-N	284.789	4.320	0	40	CIAB	in-vitro
Cc1ccccc1C[S@@](=O)[C@@H](C)c1ccc(F)cc1	78555979	PPZHNZUZEZGCNM-DJJJIMSYSA-N	276.376	4.144	0	40	CIAB	
O=C(c1ccc(Cl)cc1)[C@@H]1N=NC[C@@H]1c1ccccc1	100340365	OFFITTOITABXEU-HUUCEWRRSA-N	284.746	4.141	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@@]23CC[C@](C)(C(=O)C2)C3(C)C)c1	100757862	LXNMBGGIOZORHV-RTBURBONSA-N	299.414	4.027	0	40	CIAB	
CC[C@@H](C)NC(=O)[C@@H](CC)Sc1ccc(Cl)cc1	216268941	IPSJOOMZKLNYSW-ZWNOBZJWSA-N	285.840	4.125	0	40	CIAB	
CN1CCCc2cc(-c3ccnc4ccccc34)ccc21	75628	FXRCHGUZCIMIJZ-UHFFFAOYSA-N	274.367	4.284	0	40	CIAB	
Cc1cc(C)c2nc(NC(=O)C3CCCCC3)sc2c1	104994	QMRUJHCRJJNGCB-UHFFFAOYSA-N	288.416	4.432	0	40	CIAB	
Cc1ccc(NC(=O)COc2ccccc2C(C)C)cc1C	516675	TVHQWIAMCNPBML-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=S)NC(=O)C(C)(C)C	569012	SYCQYOBEDWSSGF-LLVKDONJSA-N	292.448	4.059	0	40	CIAB	
O=C1Nc2cc(Cl)ccc2/C1=C\c1ccc(Cl)cc1	573355	SXNQZQHHOMWNKK-NTUHNPAUSA-N	290.149	4.486	0	40	CIAB	
Cc1cc(NC(=O)c2ccc(Cl)cc2)c2ccccc2n1	3136071	AMNOGYHESMJFHQ-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1C(=O)C12CC3CC(CC(C3)C1)C2	4667205	IMPIYNHOYIYMPI-XXWNAHEMSA-N	295.426	4.181	0	40	CIAB	
CC1(C)CCC[C@]2(C)[C@H]1CC[C@@]1(C)OC(=O)CC[C@@H]12	5029081	OXLWUQRYCMJFSG-NSNWQYSKSA-N	264.409	4.325	0	40	CIAB	
C[C@H]1CCCN(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)C1	6253380	AGOSYSYWCVKZEE-RZXPCSSPSA-N	285.431	4.256	0	40	CIAB	
Cc1ccc(C)c(N2Cc3cc(C)c(C)cc3C2)c1	6331254	GNEFZFMCKMTMAX-UHFFFAOYSA-N	251.373	4.440	0	40	CIAB	
CCCCNCc1ccccc1OCc1ccc(F)cc1	7261740	NXZSGHHQFAWPNY-UHFFFAOYSA-N	287.378	4.294	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(COC)cc1)c1ccc(C)cc1	7525840	GGIXAGHHXGRERI-GOSISDBHSA-N	297.398	4.023	0	40	CIAB	
CCCCCNC(=S)Nc1ccc(C)c(Cl)c1	7557419	NEBROBPQZDBWGR-UHFFFAOYSA-N	270.829	4.125	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)c1cccc2ncccc12	8744638	WSGXSNHNNHMSGQ-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
Cc1cc(C)n(-c2ccc(CSc3ccccn3)cc2)n1	12545207	LCZVSBKNEJFWNM-UHFFFAOYSA-N	295.411	4.176	0	40	CIAB	
CCCCNC(=S)N[C@@H](C)c1ccc(C(C)(C)C)cc1	13774845	WSWFMGCQXFKRSL-ZDUSSCGKSA-N	292.492	4.309	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=S)NCC(C)C	13793753	ZMULIOCZRAKAQI-GFCCVEGCSA-N	264.438	4.143	0	40	CIAB	
Cc1cc(C)c(NC(=O)C2(c3ccccc3)CC2)c(C)c1	14426250	VVXAKPPAMQDDAO-UHFFFAOYSA-N	279.383	4.282	0	40	CIAB	
CCCS[C@@H]1c2ccccc2C(=O)N1CCC(C)C	20131194	GRADAONBVIYRBC-MRXNPFEDSA-N	277.433	4.330	0	40	CIAB	
O[C@@H](c1cccc(Oc2ccccc2)c1)C(F)(F)F	34261100	KFIVGBBIMLPJAF-ZDUSSCGKSA-N	268.234	4.075	0	40	CIAB	
CC(C)c1cccc2sc(NC[C@H]3CCCO3)nc12	36657606	SQMPRDKBKJEISC-LLVKDONJSA-N	276.405	4.011	0	40	CIAB	
O=C1[C@@H]2CCC=C[C@@H]2C1(c1ccccc1)c1ccccc1	38337736	FDWPDVAOXHEFIV-MSOLQXFVSA-N	274.363	4.138	0	40	CIAB	
COc1ccccc1C(=O)c1cccc2ccccc12	39207861	LVCCINOGBJPEIZ-UHFFFAOYSA-N	262.308	4.079	0	40	CIAB	
CC(C)C(=O)c1ccc(Br)cc1C(F)(F)F	54270058	JVAFKDSZJZJJBK-UHFFFAOYSA-N	295.098	4.307	0	40	CIAB	
CC(=O)c1ccccc1NCc1coc(-c2cccs2)n1	69564243	UPTAIHGCBZZITD-UHFFFAOYSA-N	298.367	4.218	0	40	CIAB	
C[C@H](NC(=O)OC(C)(C)C)c1cccc2ccccc12	78574163	BXIZIFGFKQCKCN-LBPRGKRZSA-N	271.360	4.426	0	40	CIAB	
Cc1ccc(-c2noc(-c3ccnc(Cl)c3)n2)c(C)c1	89262813	QJAIEFDHVYMJOC-UHFFFAOYSA-N	285.734	4.069	0	40	CIAB	
CCCOC(=O)c1cc(N)ccc1Nc1cc(C)ccc1C	225464759	CDNHHVAPCULYKF-UHFFFAOYSA-N	298.386	4.196	0	40	CIAB	
CCOc1ccc(NC(=S)NC2(CC)CCCC2)cc1	225848454	YSATXCUSUQCVKV-UHFFFAOYSA-N	292.448	4.095	0	40	CIAB	
Cc1ccc(C(=O)C(Cl)(Cl)Cl)cc1Cl	306671007	FHCFTHPHKMQBQG-UHFFFAOYSA-N	271.958	4.201	0	40	CIAB	
COc1c(C)cc(C(=O)CCc2ccccc2)cc1C	575358180	GOYIOTSFPOCANI-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
CC(=O)c1cc2c(s1)SCc1ccccc1C2	347394	BWLFVKQDSZRFNI-UHFFFAOYSA-N	260.383	4.147	0	40	CIAB	
CCCn1c(Nc2ccccc2C)nc2ccccc21	352078	WAVHWCFHPCDQPF-UHFFFAOYSA-N	265.360	4.498	0	40	CIAB	
CC[n+]1c(C)csc1Nc1cccc(C(F)(F)F)c1	1466351	QMWFBXQFVJALLB-UHFFFAOYSA-O	287.330	4.126	0	40	CIAB	
O=C(c1cccc(C(F)(F)F)c1)C1CCCCC1	2514419	NCYFBTVCOOTWTG-UHFFFAOYSA-N	256.267	4.468	0	40	CIAB	
COc1ccc(C(=O)CCc2ccc(C)c(C)c2)cc1	2517633	ZUJIKHDFDBTVMY-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Fc1ccc(-c2nnc(Cl)c3ccccc23)cc1	2651914	LIFADULWFCVAQR-UHFFFAOYSA-N	258.683	4.089	0	40	CIAB	
O=C1CCC[C@H]1CCCCCCCCCCCO	3033003	OLQDPYKPPLOOFK-OAHLLOKOSA-N	254.414	4.249	0	40	CIAB	
C[C@@H]1CC[C@](C)(COC(=O)Cc2ccccc2)C1(C)C	3846162	UZMGCZJATOOZQP-RDTXWAMCSA-N	274.404	4.235	0	40	CIAB	biogenic
CCC1(C)COC(c2ccccc2)(c2ccccc2)OC1	4655675	OLMPQYDXVYNGAY-UHFFFAOYSA-N	282.383	4.351	0	40	CIAB	
Cc1cc(C)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1	5557338	ILMLJMZXRNSIAE-UHFFFAOYSA-N	283.415	4.002	0	40	CIAB	
CC(C)CCN1C(=O)c2ccccc2[C@@H]1Nc1ccccc1	6245504	CCLHZWNOXNKSMU-GOSISDBHSA-N	294.398	4.299	0	40	CIAB	
COc1ccc2ccccc2c1CNC1CCCCC1	6647305	LQHHSLDSFLTUIC-UHFFFAOYSA-N	269.388	4.271	0	40	CIAB	
CCn1cc(/C=C/c2cc[n+](C)cc2)c2cc(Cl)ccc21	8742776	FFMNDCQROVRORU-UHFFFAOYSA-N	297.809	4.310	0	40	CIAB	
Cc1ccc(S[C@H](C)C(=O)NCc2cccc(C)c2)cc1	10447546	YEQWSKOPFSGPBE-OAHLLOKOSA-N	299.439	4.100	0	40	CIAB	
CCOc1ccc(CNCc2ccc(C)cc2)cc1Cl	10475383	YOFBPOAGWIAWQA-UHFFFAOYSA-N	289.806	4.337	0	40	CIAB	
COc1ccc2c(c1C)CCC1=C2CC[C@@]2(C)C(=O)CC=C12	16249920	FHVNPSHBVHVPMN-HXUWFJFHSA-N	294.394	4.403	0	40	CIAB	
CCN(C(=O)c1ccc(Cl)cc1)c1cccc(C)c1	32181312	MHIIVAZRXRPBPI-UHFFFAOYSA-N	273.763	4.315	0	40	CIAB	
CC[C@H](C)SCC(=O)c1ccccc1Br	35182566	CRGPPWGCWLVQBO-VIFPVBQESA-N	287.222	4.164	0	40	CIAB	
Cc1ccsc1C(=O)N[C@H](C)c1ccc(Cl)s1	40074656	FPEVOPZXOZQZQC-MRVPVSSYSA-N	285.821	4.262	0	40	CIAB	
CSc1cccc(NC(=O)N(C)C2CCCCC2)c1	40095948	AGWXBGBEAIATAB-UHFFFAOYSA-N	278.421	4.205	0	40	CIAB	
Cc1cc([C@H]2CCCN2Cc2ccc(C(C)C)cc2)no1	44590480	YVUUQDGHLFWODB-GOSISDBHSA-N	284.403	4.444	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](C(=O)NCc2cc3ccccc3[nH]2)C1(C)C	58901503	LRQBTPVLXKUXGS-NVXWUHKLSA-N	296.414	4.023	0	40	CIAB	
Cc1ccc(C(=O)N(C)Cc2ccc(Cl)cc2)c(C)c1	60387292	MNHHLBPTRYXRJD-UHFFFAOYSA-N	287.790	4.229	0	40	CIAB	
CN1CCCC[C@@H]1c1cccnc1Sc1ccccc1	72217675	WKWDICJWXLHALK-MRXNPFEDSA-N	284.428	4.390	0	40	CIAB	
Cc1nc(SC(C)(C)C)ccc1[C@@H](N)c1ccccc1	72224915	SRTSHBSZGUYULV-INIZCTEOSA-N	286.444	4.329	0	40	CIAB	
CC(C)C[C@@H]1SCC(O)=Nc2c1cnn2C1CCCC1	79502027	WKDJJVSSQSIOEV-ZDUSSCGKSA-N	293.436	4.420	0	40	CIAB	
C[C@H](N[C@@H]1CC2(CCC2)Oc2ccccc21)c1ccccn1	95419200	HAGLOEOMHFVDDQ-WMLDXEAASA-N	294.398	4.179	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2ccc(F)cc2C)c1	107619332	TYMJKWZUKYVCMV-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
CC[C@@H](NC(=S)Nc1ccncc1)c1ccc(C)cc1C	225717422	KGVUZELUMUWZHZ-MRXNPFEDSA-N	299.443	4.136	0	40	CIAB	
O=C(Nc1c(Cl)cccc1Cl)c1cccc(F)c1	258788	IHNHDAIMPFRRBR-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
CC(=O)Nc1ccc(Nc2cc(C)nc3ccccc23)cc1	303306	AWDBGRQJQXRDGS-UHFFFAOYSA-N	291.354	4.245	0	40	CIAB	
CCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(C)cc1	519979	SJTNUIAAUHSBKO-HNNXBMFYSA-N	298.411	4.144	0	40	CIAB	
COc1ccc(C(C)(C)c2ccc(C(C)=O)cc2)cc1	1429276	GWDPLMPTDRFDII-UHFFFAOYSA-N	268.356	4.224	0	40	CIAB	
CCCC[C@H](CC)OC(=O)c1ccc(Cl)cc1	1586569	MJTZZDPUYLGWPL-ZDUSSCGKSA-N	254.757	4.466	0	40	CIAB	
CCOC(=O)c1oc2ccc3ccccc3c2c1C	1600333	FUAMYQDEYPSOOS-UHFFFAOYSA-N	254.285	4.071	0	40	CIAB	
Cc1c(C(=O)NCc2ccc(Cl)cc2)oc2ccccc12	3164489	SPOUDFKFESHJAM-UHFFFAOYSA-N	299.757	4.325	0	40	CIAB	
Cc1nn2cc(-c3ccc(-c4ccccc4)cc3)nc2s1	3227592	PJYGWBZENYWMCO-UHFFFAOYSA-N	291.379	4.433	0	40	CIAB	aggregator
O=C1c2ccccc2C[C@@]12N=NC[C@H]2c1ccc(Cl)cc1	5685409	SVPKBWHZZYHEDC-RDJZCZTQSA-N	296.757	4.067	0	40	CIAB	
Cc1ccc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc1	5698646	FDXSNBSJOFFQAL-UHFFFAOYSA-N	283.371	4.385	0	40	CIAB	
CC(C)c1ccccc1NC(=O)Cn1ccc2ccccc21	6245644	HWQXONOSDHQNFX-UHFFFAOYSA-N	292.382	4.403	0	40	CIAB	
CCn1c(-c2cc3cc(Cl)ccc3o2)n[nH]c1=S	6451386	DUUPERZXHWDWCZ-UHFFFAOYSA-N	279.752	4.027	0	40	CIAB	
COc1ccc(C)c(NC(=O)Nc2ccccc2Cl)c1	6923971	VOASJJQMWAUESR-UHFFFAOYSA-N	290.750	4.301	0	40	CIAB	
C[C@H]1Cc2ccccc2N1Cc1ncc(-c2ccccc2)o1	7587490	BWIRLMQJIIQTBL-AWEZNQCLSA-N	290.366	4.293	0	40	CIAB	
Cc1cccc(NC(=O)c2c(C)nc3ccccc3c2C)c1	7847548	RAUTUUOOMQEXRA-UHFFFAOYSA-N	290.366	4.412	0	40	CIAB	
CC[C@@H](NC(=O)Nc1ccccc1OC)c1ccc(C)cc1	8078705	UVVXNDYCZSNQGB-OAHLLOKOSA-N	298.386	4.276	0	40	CIAB	
COc1ccccc1/C=C/c1ccnc2ccccc12	8581501	TVEQIKQZPDKQKV-ZHACJKMWSA-N	261.324	4.414	0	40	CIAB	
Clc1ccc(CN2CCNc3ccccc32)cc1Cl	8699834	GHDDQHFMPMPAOQ-UHFFFAOYSA-N	293.197	4.426	0	40	CIAB	
OCc1cn(Cc2ccc3ccccc3c2)c2ccccc12	8701640	UCGYIENLEAXJOI-UHFFFAOYSA-N	287.362	4.335	0	40	CIAB	
CSc1ccc(C(=O)Nc2cc(C)ccc2F)cc1	8709071	URZBNFXKVNISBK-UHFFFAOYSA-N	275.348	4.108	0	40	CIAB	
CC[C@@H]1c2ccsc2CCN1c1cnc2ccccc2n1	13001282	OGFHJVFYJDGUMQ-OAHLLOKOSA-N	295.411	4.205	0	40	CIAB	
CC(C)=CC(=O)NCc1ccc(Oc2ccc(F)cc2)cc1	16180534	ORIHYZXADDSZKI-UHFFFAOYSA-N	299.345	4.200	0	40	CIAB	
Cc1nn(C)c(C)c1N[C@@H](C)c1ccc2ccccc2c1	20134948	GXZORJASPQIIGD-LBPRGKRZSA-N	279.387	4.363	0	40	CIAB	
CC[C@H](C)c1ccc(OCC2CCNCC2)c(Cl)c1	42775080	QTEHUYQWZMIRTF-LBPRGKRZSA-N	281.827	4.232	0	40	CIAB	
FC(F)(F)C1(NCc2ccccc2)CCCCC1	95347952	MIJXHNBXIQPIOI-UHFFFAOYSA-N	257.299	4.041	0	40	CIAB	in-vitro
C[C@@H]1CCCCN1C(=O)Nc1ccc(C(C)(C)C)cc1	95350277	FIRWUFMNFBMKNJ-CYBMUJFWSA-N	274.408	4.390	0	40	CIAB	
CC(C)(CC(=O)O)CC(=O)c1cc(Cl)cc(Cl)c1	95634176	WSMQTSLJKVVTHY-UHFFFAOYSA-N	289.158	4.067	0	40	CIAB	
CCCOc1ccccc1C(=O)Nc1ccc(CC)cc1	96319263	CSNJUSFLLBVJKX-UHFFFAOYSA-N	283.371	4.290	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2	103030784	AKVWAUMPLCGVTL-IJLUTSLNSA-N	293.794	4.113	0	40	CIAB	
OC1=C2Nc3ccccc3N=C2O[C@@H]1c1ccc(Cl)cc1	104118527	HCMZMEIVMBVWRZ-OAHLLOKOSA-N	298.729	4.337	0	40	CIAB	
CC(C)(C)C(=O)c1cccc(OCc2ccccc2)c1	136158931	ZYNMDVIYYXMAAO-UHFFFAOYSA-N	268.356	4.494	0	40	CIAB	
Cc1ccc2oc(Cc3ccc(F)c(F)c3)nc2c1	228948267	XWMAPJOMUNMVOY-UHFFFAOYSA-N	259.255	4.005	0	40	CIAB	
Cc1nc(=S)c2cc(-c3ccccc3)sc2[nH]1	90253	QFLDTIPXOYTUJT-UHFFFAOYSA-N	258.371	4.329	0	40	CIAB	
CCc1ccc(C(=O)Nc2nc3ccccc3s2)cc1	188374	KDKVCQZANDCNPZ-UHFFFAOYSA-N	282.368	4.111	0	40	CIAB	
Cc1ccc(NC(=O)CCc2ccccc2)cc1Cl	311736	SQJHBTPMTJWUFD-UHFFFAOYSA-N	273.763	4.220	0	40	CIAB	
O=C(c1ccc(Cl)cc1Cl)N1CCc2ccccc21	335519	XIIJGAJRLXHGBE-UHFFFAOYSA-N	292.165	4.196	0	40	CIAB	
O=C(Oc1cccc2ccccc12)c1cccs1	383570	BDBIBORZOKCHQN-UHFFFAOYSA-N	254.310	4.121	0	40	CIAB	
CCc1cc2c([nH]c3ccccc32)c(C)c1CCN(C)C	1698212	QJRNSDNXXUWCDC-UHFFFAOYSA-N	280.415	4.296	0	40	CIAB	
O=C(c1ccc(CN2CCCCC2)cc1)c1cccc(F)c1	2514508	VCUWULRGFKQHSV-UHFFFAOYSA-N	297.373	4.043	0	40	CIAB	
Cc1cccc(C)c1C(=O)c1cccc(CN2CCCC2)c1	2515069	YANZLJDDVUZKSS-UHFFFAOYSA-N	293.410	4.130	0	40	CIAB	
COc1ccccc1C(=O)CCc1c(C)cccc1C	2517579	NRHOBZFQNWZLNL-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cc1cccc(CSc2ccc(-c3ccccn3)nn2)c1	4357989	OWLVPTWHGUFAEJ-UHFFFAOYSA-N	293.395	4.139	0	40	CIAB	
Cc1cccc(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1	8382870	XTPJRZGUSQDMEI-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
CCCCC[C@H](C)NC(=O)CCc1c[nH]c2ccccc12	8764691	SOKAVOBKMDJLCR-AWEZNQCLSA-N	286.419	4.186	0	40	CIAB	biogenic
CC(C)c1ccccc1Oc1ccc(C(=O)O)cc1	11893685	JGVSWKJMPWLSET-UHFFFAOYSA-N	256.301	4.301	0	40	CIAB	
CC(C)(C)NC(=O)Nc1cc(C(F)(F)F)ccc1Cl	13320406	VAQCRIVVRUSUOY-UHFFFAOYSA-N	294.704	4.279	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)c1ccc(-c2ccccc2)cc1	17055173	ONUKEBXZPPFTNZ-CQSZACIVSA-N	267.372	4.128	0	40	CIAB	
Cc1nn(C)c(C)c1N[C@H](C)c1ccc2ccccc2c1	20134944	GXZORJASPQIIGD-GFCCVEGCSA-N	279.387	4.363	0	40	CIAB	
C[C@@H]1CCCC[C@@H]1NC(=O)Cc1cccc2ccccc12	21875378	CYQFZRGOYDWWFR-KDOFPFPSSA-N	281.399	4.077	0	40	CIAB	
CCCCc1nc(Cl)c(COCc2ccccc2)[nH]1	22053673	BPRFBRRGRCRQCZ-UHFFFAOYSA-N	278.783	4.123	0	40	CIAB	in-vitro
Cc1cc(C(=O)CSc2ccc3ccccc3n2)c(C)[nH]1	22414570	ZEUOAXNGPHSBOW-UHFFFAOYSA-N	296.395	4.155	0	40	CIAB	
Cc1ccc(N[C@@H](C)c2nnc(-c3ccccc3)o2)cc1F	24517570	NFZJWQKTZWSFSA-LBPRGKRZSA-N	297.333	4.357	0	40	CIAB	
CN(Cc1cccs1)C(=O)/C=C/c1ccc(Cl)s1	32879269	IGWDMDCPAWIUOJ-FNORWQNLSA-N	297.832	4.135	0	40	CIAB	
CC(C)=C[C@H]1[C@H](C(=O)NCC2(c3ccccc3)CC2)C1(C)C	32898847	WRODKKSXCVUCAA-DLBZAZTESA-N	297.442	4.073	0	40	CIAB	
Cc1ccc(-c2cc(C(=O)Nc3ccccc3F)on2)cc1	32922744	JWBZCHKYIFHLJE-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
COc1cc(CNc2ccccc2C)cc(Cl)c1OC	37216345	YRMQOJBLWFRHRD-UHFFFAOYSA-N	291.778	4.278	0	40	CIAB	
COc1ccc2cc([C@@H](O)c3ccc(C)s3)ccc2c1	49956073	CEXGDDHIZVAUPI-QGZVFWFLSA-N	284.380	4.300	0	40	CIAB	
O=C(CSCc1cccc(Cl)c1)NC1CCCCC1	70236816	CPFZOPLHXZWBAP-UHFFFAOYSA-N	297.851	4.022	0	40	CIAB	
CCc1nc(C)c([C@H](C)N(C)C(=O)CC2CCCC2)s1	78870149	CVHZVBBBGFKSBX-LBPRGKRZSA-N	294.464	4.114	0	40	CIAB	
Cc1cscc1C(=O)Nc1c(F)cccc1NC1CC1	89708911	YSHIQEXLNODPBJ-UHFFFAOYSA-N	290.363	4.022	0	40	CIAB	
CCOc1ccc(C(=O)c2cccc(Cl)c2C)cc1	95916358	ZXIXODBCKPJDND-UHFFFAOYSA-N	274.747	4.278	0	40	CIAB	
Cc1ccc(C(=O)c2ccccc2OC(F)(F)F)cc1F	95917422	IRRTVRRYXKELNQ-UHFFFAOYSA-N	298.235	4.264	0	40	CIAB	
COc1ccc(OC)c2c1[C@H]1[C@H]3[C@@H]2[C@]24C=C[C@@]2(CC=CC4)[C@@H]13	104289894	PKXYQKDPSCSYBL-MJUPKGCFSA-N	292.378	4.037	0	40	CIAB	
CCc1ccc(CC(=O)Nc2c(C)cccc2C)cc1	129449260	GLBFZFSGJKKAPL-UHFFFAOYSA-N	267.372	4.047	0	40	CIAB	
CCCOC(=O)c1ccc(Nc2cccc(C)c2C)c(N)c1	225417779	VUYNBDRZEBQYIC-UHFFFAOYSA-N	298.386	4.196	0	40	CIAB	
Cc1cc(C)c(C(=O)NC(C)(C)Cc2ccccc2)cc1C	225653983	LZJHCYCADVKOET-UHFFFAOYSA-N	295.426	4.363	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=O)c1ccc(OC)c(N)c1	226265221	NWWDCDKNZVVFCA-GFCCVEGCSA-N	298.386	4.043	0	40	CIAB	
C[C@@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1CC(=O)C2	253590553	HPGVUTVMDZKEBU-RLRCDIOTSA-N	288.431	4.167	0	40	CIAB	
Cc1ccc(C(=O)c2ccccc2)c(C)c1Br	352067683	WVAJFOGAYVZNFI-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
O=C(NC1CC1)/C(=C/c1ccccc1Cl)c1ccccc1	408925151	NBOFPKZPRPJOKM-FOWTUZBSSA-N	297.785	4.159	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1cc(F)c(F)cc1OC	575358469	ZMJZBODSVRXAQZ-JTQLQIEISA-N	270.319	4.373	0	40	CIAB	
COc1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1	41195	OJOCDSSKEVOTIH-UHFFFAOYSA-N	296.153	4.254	0	40	CIAB	
O=C(c1ccccc1)c1c(-c2ccccc2)ssc1=O	384106	GPIYYFQYMQNNGF-UHFFFAOYSA-N	298.388	4.068	0	40	CIAB	
Cc1cc(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12	489230	DVUVFHPSQMSWGN-UHFFFAOYSA-N	270.328	4.454	0	40	CIAB	biogenic
COc1ccc(C(=O)c2cccc3ccccc23)cc1	1602129	DEGIYCMFDIWAKC-UHFFFAOYSA-N	262.308	4.079	0	40	CIAB	
Cn1cc(-c2cc3ccccc3n2C)c2ccccc21	1723993	CFVGEAVBBQQMLC-UHFFFAOYSA-N	260.340	4.337	0	40	CIAB	
CSc1ccccc1C(=O)Nc1cc(F)ccc1C	3566268	OZDIRAMUHJQOSM-UHFFFAOYSA-N	275.348	4.108	0	40	CIAB	
Fc1ccc(CSc2ccc(-c3ccco3)nn2)cc1	4357716	FOUDUEZPNRBTAG-UHFFFAOYSA-N	286.331	4.168	0	40	CIAB	
Cc1cccc(NC(=O)c2csc3c2CCCC3)c1	5214877	KTEJWJJGRRDHAZ-UHFFFAOYSA-N	271.385	4.188	0	40	CIAB	
C[C@H]1CCCN(C(=O)[C@@H](C)Sc2ccc(Cl)cc2)C1	13672750	WQLFAMNGQTYKDZ-NWDGAFQWSA-N	297.851	4.079	0	40	CIAB	
CCCCOc1ccc(NC(=O)CCC)c2cccnc12	15841168	SVZHJGGCMBIJNN-UHFFFAOYSA-N	286.375	4.152	0	40	CIAB	
Cc1cccc(NC(=S)N[C@@H](C)c2ccccc2C)c1	16241009	RDFITRKMFQCIDX-AWEZNQCLSA-N	284.428	4.351	0	40	CIAB	
O=C(NCc1ccccc1)Nc1ccccc1C(F)(F)F	17023422	QLPRHASTYPGPFV-UHFFFAOYSA-N	294.276	4.027	0	40	CIAB	
CCOc1ccc(NC(=O)C2[C@H]3CCC=CCC[C@H]23)cc1	18269845	YVWQXXBVWBEEKI-HOTGVXAUSA-N	285.387	4.016	0	40	CIAB	
CCC(=O)Nc1ccc(-c2csc(-c3ccco3)n2)cc1	24926252	RZIFKRPFEDVWPB-UHFFFAOYSA-N	298.367	4.419	0	40	CIAB	
CSc1ccc([C@H](C)NC(=O)CCc2ccccc2)cc1	27168311	ORMUMECOVMIMSH-AWEZNQCLSA-N	299.439	4.219	0	40	CIAB	
O=C(N[C@@H](c1ccc(F)cc1)C1CCCC1)c1ccoc1	40117484	VMLCNPDTXVJTCO-MRXNPFEDSA-N	287.334	4.080	0	40	CIAB	
O=C(Cc1ccccc1)c1ccc(F)c2ccccc12	70372663	FBHHAZFJTVILEF-UHFFFAOYSA-N	264.299	4.404	0	40	CIAB	
CCc1ccc(N2C(=O)CS[C@@H]2c2ccccc2)cc1	71416026	JGKHIVYGMXEWOF-QGZVFWFLSA-N	283.396	4.028	0	40	CIAB	
Cc1cc(F)ccc1NC(=S)Nc1cc(F)cc(F)c1	71761072	ILQQBHHHSRUIHM-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
O=C(c1ccccc1)N1CCC[C@H]1c1ccc2[nH]ccc2c1	72221740	WFERWZAUTLYXJS-SFHVURJKSA-N	290.366	4.145	0	40	CIAB	
O[C@H](c1c(F)cccc1Cl)C1CCCCCC1	95731303	FWFYAJXYSMUMNY-AWEZNQCLSA-N	256.748	4.483	0	40	CIAB	
CCCCCOc1ccc(CNc2nocc2C)cc1	95945580	KZUIZQLLBATCPK-UHFFFAOYSA-N	274.364	4.164	0	40	CIAB	
CCCCN[C@@H](C)c1ccc(OC2CCCC2)cc1	225168479	JTSPNZPSXULYFA-AWEZNQCLSA-N	261.409	4.459	0	40	CIAB	
Cc1cc(Br)cc(C)c1C(=O)C(C)(C)C	308809230	QCRAIDLNCZXFHE-UHFFFAOYSA-N	269.182	4.295	0	40	CIAB	
COc1ccc(-c2[nH]c(=S)[nH]c2-c2ccccc2)cc1	175360	WJNOVBNHUQBCFF-UHFFFAOYSA-N	282.368	4.415	0	40	CIAB	
CC[C@H](C(=O)c1ccc(OC)cc1)c1ccccc1	500143	IADSVVKUBCYPIR-INIZCTEOSA-N	254.329	4.072	0	40	CIAB	in-vitro
CN(C)c1ccc(C(=O)[C@@H]2CCCC(C)(C)C2)cc1	1565299	TVEULMIMTRRNBH-CQSZACIVSA-N	259.393	4.152	0	40	CIAB	
CCCCC[C@H]1CCCCN1C(=O)OCC(C)C	1569357	BJALPTCXIQECHO-AWEZNQCLSA-N	255.402	4.214	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1cccc(CN2CCCC2)c1	2515063	MRRNARDORVBBQM-UHFFFAOYSA-N	299.801	4.167	0	40	CIAB	
Cc1cccc(NC(=O)CCc2c[nH]c3ccccc23)c1C	3598407	NKHVZBKKLJJXKG-UHFFFAOYSA-N	292.382	4.356	0	40	CIAB	
CCCn1c(NCc2ccc(OC)cc2)nc2ccccc21	3643113	QPEGLXNNSBCKHD-UHFFFAOYSA-N	295.386	4.067	0	40	CIAB	
Cc1cccc(NC(=O)N2CCCC[C@H]2c2cccnc2)c1	4232511	AXTTWCNPFDVVSS-KRWDZBQOSA-N	295.386	4.149	0	40	CIAB	
Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2	4619821	IHRUTULGRMGZGQ-UVBJJODRSA-N	271.385	4.301	0	40	CIAB	
Cc1nc2ccccc2nc1CNc1ccccc1Cl	16265272	HXJATRNGNWTEAP-UHFFFAOYSA-N	283.762	4.204	0	40	CIAB	
N[C@@H](c1ccccc1)c1cccc(Cl)c1Cl	19803990	FFEGYZAUBQOAEH-ZDUSSCGKSA-N	252.144	4.042	0	40	CIAB	
Cc1cccc(-c2n[nH]c(SCc3ccccc3)n2)c1	19927491	MCYAQDMAQSCNFB-UHFFFAOYSA-N	281.384	4.072	0	40	CIAB	
C[C@H](NC(=O)c1cccs1)c1ccc(-n2cccc2)cc1	28303877	DDNFHLQGNIBZOJ-ZDUSSCGKSA-N	296.395	4.030	0	40	CIAB	
CC(C)c1nc2cc(NC(=O)C[C@H]3C=CCC3)ccc2o1	33216861	NIFPOKVKZHIKEY-LBPRGKRZSA-N	284.359	4.246	0	40	CIAB	
Cc1ccc([C@H](O)c2ccc(Cl)cc2Cl)cc1	40244281	BVSIWNHEBVFGOC-AWEZNQCLSA-N	267.155	4.384	0	40	CIAB	
CC1CCN(C(=O)c2cccc3c(Cl)cccc23)CC1	41127269	UVHYWDFGWKLBPU-UHFFFAOYSA-N	287.790	4.365	0	40	CIAB	
c1ccc(-c2ccc(OCC[C@@H]3CCCNC3)cc2)cc1	42773083	LROHDQHRQYYWSI-INIZCTEOSA-N	281.399	4.122	0	40	CIAB	
O=C(c1cccc(Cl)c1)c1ccc(F)c(Cl)c1	43210022	NPJWGMFEWRBQKM-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
FC(F)(F)c1cc(-c2csc3ccccc23)[nH]n1	43463635	WDLGSQHXXWUKNJ-UHFFFAOYSA-N	268.263	4.310	0	40	CIAB	
O=C(c1ccccc1)[C@@H](c1ccccc1)N1CCCCCC1	57599103	COFDBLDWYLXQOO-LJQANCHMSA-N	293.410	4.487	0	40	CIAB	
Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)C[C@H]1C=CCC1	65488918	KTCDVVQQYHICSZ-DZGCQCFKSA-N	287.403	4.074	0	40	CIAB	
N[C@H]1C[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1	70452974	KBQMGIIKQVQJOA-ONGXEEELSA-N	268.143	4.068	0	40	CIAB	
CCCCNc1ccc([C@@H]2CCCN2CCCC)cn1	72213663	CLAHZYFBEFSTIP-INIZCTEOSA-N	275.440	4.231	0	40	CIAB	
CCC[C@H]1[C@@H](C)CCCN1C(=O)c1ccc(Cl)s1	84740579	IVGHVZBOBZYWNI-QWRGUYRKSA-N	285.840	4.442	0	40	CIAB	
COc1cccc(F)c1C(=O)c1ccc(C(C)(C)C)cc1	88079921	CKNMMTPYDGPKFZ-UHFFFAOYSA-N	286.346	4.363	0	40	CIAB	
CSc1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1C	89689288	PVMRQOXQTJAOOL-HUUCEWRRSA-N	297.423	4.459	0	40	CIAB	
C[C@@H]1CCc2ccccc2[C@H]1NCc1ccccc1	95447465	ZZUGFYPGUXESIW-KDOFPFPSSA-N	251.373	4.100	0	40	CIAB	
Cc1ccc(C(=O)c2cc(Cl)ccc2F)cc1F	95916962	NEVRVBHCPYGZBC-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
FC(Cl)(Cl)C(F)(Cl)C(F)(Cl)Cl	136084158	DIVFMHLKEVWYPD-UHFFFAOYSA-N	270.292	4.093	0	40	CIAB	
COc1cc(C)c([C@H](C)NC(=O)C(C)(C)C)cc1C(C)C	223375851	PCHXQHSHHSFRLM-ZDUSSCGKSA-N	291.435	4.350	0	40	CIAB	
C[C@@H](O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1	226272841	DZCRMXQLYURHEX-CYBMUJFWSA-N	297.398	4.290	0	40	CIAB	
Cc1sc2ncnc(Nc3ccccc3)c2c1C	361337	HHTWYVDUCLRROQ-UHFFFAOYSA-N	255.346	4.052	0	40	CIAB	
O=C(O)c1ccc(-c2ccc3ccccc3c2)s1	1346280	WKFJEHHQCQTQMU-UHFFFAOYSA-N	254.310	4.267	0	40	CIAB	
Cc1cc(C)c(COc2ccc(C=O)cc2)c(C)c1	1386737	SLCRXPOHOSOHIF-UHFFFAOYSA-N	254.329	4.003	0	40	CIAB	
CC[C@H](C)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1	6002699	AAELEXHXAJIHRT-AWEZNQCLSA-N	296.366	4.126	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1C	8041074	ONHJJTDCZLLZFN-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
Cc1ccc(F)c(NC(=O)c2cc(C)nc3ccccc23)c1	9049855	VSHHKHQVNOMIET-UHFFFAOYSA-N	294.329	4.243	0	40	CIAB	
CC(C)Cn1c(-c2ccco2)cs/c1=N\c1cccnc1	13066051	NPLFLHAQLAAXAS-VLGSPTGOSA-N	299.399	4.093	0	40	CIAB	
Cc1ccc(OCC[C@@H]2CCCCN2)c(C(C)(C)C)c1	20221561	XUPKWVIKZGSDPG-HNNXBMFYSA-N	275.436	4.204	0	40	CIAB	
Cc1ccccc1Nc1nnc(-c2ccccc2)s1	26439482	MWOMCTFQPOXOCP-UHFFFAOYSA-N	267.357	4.257	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccc(F)c(F)c2F)C1(C)C	32843354	FALMTUUXFHGCDJ-BXKDBHETSA-N	297.320	4.281	0	40	CIAB	
Cc1cccn2c(N)c(-c3ccc(Cl)c(Cl)c3)nc12	36222032	PCEGOZYKBQYQPU-UHFFFAOYSA-N	292.169	4.199	0	40	CIAB	
COc1ccc(-c2csc(-c3ccccc3)n2)cc1N	36238264	VITLOXDXKXLSJK-UHFFFAOYSA-N	282.368	4.068	0	40	CIAB	
C[C@@H](NC1CCCC1)c1ccc(Br)s1	38001606	BLCDDBWGELDAFU-MRVPVSSYSA-N	274.227	4.104	0	40	CIAB	
C[C@H](NC(=O)NC1CCCCC1)c1cccc(Cl)c1	48342927	DAMLBQVFCMOZNH-NSHDSACASA-N	280.799	4.033	0	40	CIAB	
Oc1ccc(-c2csc(CCc3ccccc3)n2)c(O)c1	48362868	CQDTUCIMRPHYAO-UHFFFAOYSA-N	297.379	4.007	0	40	CIAB	
Fc1cc(Cl)c(Br)c(C(F)(F)F)c1	71254481	KBNXXGGLHJNRDH-UHFFFAOYSA-N	277.442	4.260	0	40	CIAB	
CC(=O)N(C)c1ccc(NCc2coc3ccccc23)cc1	95431270	RRJPLOMVQBTYRE-UHFFFAOYSA-N	294.354	4.028	0	40	CIAB	
CC(C)Oc1ccc(NC(=O)C(C)(C)c2ccccc2)cc1	96655038	NURBPJVJTZXSRC-UHFFFAOYSA-N	297.398	4.390	0	40	CIAB	
CCN(Cc1ccccc1)[C@@H](C)c1ccc(C)c(N)c1	218282788	HDVHWQMBOFNIAB-HNNXBMFYSA-N	268.404	4.160	0	40	CIAB	
CCC[C@H]1C[C@H](N)c2ccccc2N1C(=O)OC(C)(C)C	242548063	LBCDYEYYVRLZEA-JSGCOSHPSA-N	290.407	4.000	0	40	CIAB	
CN1CCC(Oc2ccccc2Sc2ccccc2)CC1	11024	CBYVLYPUADKSDZ-UHFFFAOYSA-N	299.439	4.311	0	40	CIAB	
O=C(Nc1cccc2ccccc12)c1cccc(F)c1	258844	BZSXIVIFGVRLJR-UHFFFAOYSA-N	265.287	4.231	0	40	CIAB	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@]43C)[C@H]1CCC2=O	519267	RAJWOBJTTGJROA-BGHNETQESA-N	288.431	4.167	0	40	CIAB	
ClC(Cl)(Cl)c1nc2ccccc2s1	1665934	XTLZHTFFJWSDDA-UHFFFAOYSA-N	252.553	4.123	0	40	CIAB	
Cc1nnsc1Sc1cccc(C(F)(F)F)c1	3125333	KEDPXEFKLOKQNE-UHFFFAOYSA-N	276.308	4.017	0	40	CIAB	
Cc1ccc(-c2nc(NC[C@H]3CCCO3)sc2C)cc1	3362473	BPTFRMFTHDKTLU-CQSZACIVSA-N	288.416	4.018	0	40	CIAB	
CCOc1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1	3482971	GRGWKUTYXWELHA-UHFFFAOYSA-N	299.370	4.125	0	40	CIAB	
ClC1=CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3[C@H]2C1	4025659	BWKWEYCCHXBCAS-PSZVPEGOSA-N	298.817	4.230	0	40	CIAB	biogenic
CCCCCCc1c(C)c2ccc(OC)cc2oc1=O	4749542	NERJNXMBWHFKRB-UHFFFAOYSA-N	274.360	4.233	0	40	CIAB	biogenic
CCC(C)(C)C(=O)Nc1ccc(Br)cc1C	5501308	XZTCSLBTTSYIQP-UHFFFAOYSA-N	284.197	4.132	0	40	CIAB	
O=C(c1cc2ccccc2s1)N1CCc2ccccc2C1	5704928	JCINPIQWVPPZDO-UHFFFAOYSA-N	293.391	4.100	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@H](C)Sc1ccc(Cl)cc1	6945564	KBQLQIKUDDIIMX-MNOVXSKESA-N	285.840	4.125	0	40	CIAB	
N#CN(Cc1cccc(Cl)c1)Cc1cccc(Cl)c1	8378053	NACHTWZDJPOAKM-UHFFFAOYSA-N	291.181	4.477	0	40	CIAB	
Cc1ccc(O)c(Nc2cc(-c3ccccc3)nc(C)n2)c1	11907810	NXKUEQXOQGYEPY-UHFFFAOYSA-N	291.354	4.210	0	40	CIAB	
O=C(c1ccccc1)[C@H](c1ccccc1)c1ccc(O)cc1	16887697	NYNQPHLKQQWYQE-LJQANCHMSA-N	288.346	4.407	0	40	CIAB	in-vitro
CCOc1ccc(O[C@@H](C)c2nc3ccccc3[nH]2)cc1	21658829	ICAJXQRAVRVKJJ-LBPRGKRZSA-N	282.343	4.102	0	40	CIAB	
CCCN(Cc1ccsc1)C(=O)/C=C/c1cccs1	44447106	JMTQMBUMDPGLJP-AATRIKPKSA-N	291.441	4.262	0	40	CIAB	
CCN(C(=O)NC1CCCCC1)[C@@H](C)c1ccc(F)cc1	48310663	PWDIQWPTHQIPJM-ZDUSSCGKSA-N	292.398	4.251	0	40	CIAB	
Cc1cccc(NC(=O)c2cc3cc(C)ccc3n2C)c1	49728911	PDWNWKDOSSTQHR-UHFFFAOYSA-N	278.355	4.047	0	40	CIAB	
C/C(=C\C(=O)N(Cc1ccco1)c1ccc(F)cc1)C1CC1	98055044	CDQICSAWELTDNC-ACCUITESSA-N	299.345	4.308	0	40	CIAB	
COc1ccc(NC(=O)C2(C)CCCC2)c2ccccc12	225788400	XWSWYFQUYIYISH-UHFFFAOYSA-N	283.371	4.367	0	40	CIAB	
CC[C@H](C(=O)Nc1c(C)cccc1C)c1ccccc1	362320	HGJWHPUHZYLRLA-INIZCTEOSA-N	267.372	4.436	0	40	CIAB	
COc1ccc2c3c(ccc2c1)[C@H]1CCC(=O)[C@]1(C)CC3	1303754	LAFFTPKGTZPBMG-IEBWSBKVSA-N	280.367	4.247	0	40	CIAB	biogenic
C[C@@H](Nc1ncnc2cc(Cl)ccc12)c1ccccc1	1405669	GIMMFFUKGOPGBG-LLVKDONJSA-N	283.762	4.456	0	40	CIAB	
CC(C)[C@@H]1O[C@@H](c2ccccc2Cl)OCC1(C)C	1631369	HSNQKHLDFUPCMG-KBPBESRZSA-N	268.784	4.436	0	40	CIAB	
CC(C)[C@H]1O[C@@](C)(Cc2ccccc2)OCC1(C)C	1641669	WBIJJZBTLAXPEE-WBVHZDCISA-N	262.393	4.043	0	40	CIAB	
Cc1cccc(CNc2ncc(-c3ccc(F)cc3)n2C)c1	4678254	MSXVWVZWVTUUPK-UHFFFAOYSA-N	295.361	4.147	0	40	CIAB	
O=C(CCSCc1ccccc1)NC1CCCCCC1	7685896	VNUPLDDNNUULKH-UHFFFAOYSA-N	291.460	4.149	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)C1c2ccccc2Oc2ccccc21	7804090	PTSIAALYQIXNQQ-CYBMUJFWSA-N	295.382	4.085	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2ccc3nccnc3c2)cc1	9254906	NWQMFQARNXQXGV-UHFFFAOYSA-N	291.354	4.006	0	40	CIAB	
c1ccc2c(c1)SCC[C@H]2Nc1ncnc2sccc12	9313533	WSFIAKMHJIPFDM-GFCCVEGCSA-N	299.424	4.340	0	40	CIAB	
O=C(Nc1ccccc1)N(Cc1ccc(F)cc1)C1CC1	12998241	JZGNRTGJGNEBDG-UHFFFAOYSA-N	284.334	4.022	0	40	CIAB	
Cc1ccc(F)c(NC(=O)CCCc2cccs2)c1	15596026	CAHPCFRGXQXILJ-UHFFFAOYSA-N	277.364	4.157	0	40	CIAB	
Cc1ccc(OCc2nc3cc(C)c(C)cc3[nH]2)c(C)c1	15833494	GRWSOGIFYWICOL-UHFFFAOYSA-N	280.371	4.376	0	40	CIAB	
CCCN(CCC)C(=S)Nc1cccc(Cl)c1C	17009380	RNBAOALQKAPDEF-UHFFFAOYSA-N	284.856	4.467	0	40	CIAB	
Cc1cc(C)cc(NC(=O)N2CC[C@@H](c3ccccc3)C2)c1	38567334	CZFRCGHSTMPELL-QGZVFWFLSA-N	294.398	4.325	0	40	CIAB	
COc1ccc2oc(C(=O)Nc3ccccc3C)cc2c1	41306280	GRUNQXCOUNMGDB-UHFFFAOYSA-N	281.311	4.002	0	40	CIAB	
Fc1ccccc1OCc1ccccc1Br	42205708	OLQWSFZMWCOOJO-UHFFFAOYSA-N	281.124	4.167	0	40	CIAB	
C[C@@H](Sc1ccccc1)C(=O)NC(C)(C)CC(C)(C)C	60659070	IVKVIMSXLYCXQD-CYBMUJFWSA-N	293.476	4.498	0	40	CIAB	
CCCCN1CCCC[C@H]1c1ccc(S)nc1C	72218405	YSSPZGHKWXFHMR-AWEZNQCLSA-N	264.438	4.006	0	40	CIAB	
Cc1cc([C@@H]2CCCCN2Cc2ccccc2)ccn1	72219483	OBXPRMCIOGQGPA-SFHVURJKSA-N	266.388	4.117	0	40	CIAB	
NC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCC1	75932698	VNOKIGLGRHXFEP-UHFFFAOYSA-N	297.242	4.452	0	40	CIAB	
Cc1ccc(CO)c(OCc2c(F)cccc2Cl)c1C	95095211	BIXYDQVAGUTVRD-UHFFFAOYSA-N	294.753	4.167	0	40	CIAB	
c1ccc2[nH]c(-c3ccc4c5c(cccc35)CC4)nc2c1	226296174	JKRIIPRNFDAWAW-UHFFFAOYSA-N	270.335	4.482	0	40	CIAB	
O=C(OCc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2	409198535	HJBYAUYGDMGPLQ-UHFFFAOYSA-N	288.362	4.085	0	40	CIAB	
O=C(c1cc2ccccc2[nH]1)N1[C@H]2CC[C@H]1CC(=C1CC1)C2	618257005	OQDVSBOTGWVFSV-HOTGVXAUSA-N	292.382	4.025	0	40	CIAB	
CCCCc1ccc(-c2cc[nH]c2C(=O)OCC)cc1	1772715067	QRTDHOIQPBBFKK-UHFFFAOYSA-N	271.360	4.201	0	40	CIAB	
CCOC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12	1628199	WPAIRECLLPLBQZ-UHFFFAOYSA-N	291.350	4.387	0	40	CIAB	
CC(=O)N1c2ccccc2C(C)(C)[C@@H]2CC[C@H](C)C[C@@H]21	2059041	BNLNIDMXFUKQJC-MJEQTWJJSA-N	271.404	4.136	0	40	CIAB	biogenic
CC(C)[C@@]1(CCNCc2ccccc2)CCOC(C)(C)C1	2211938	TYGKGDQDEMPMLP-IBGZPJMESA-N	289.463	4.398	0	40	CIAB	
Cc1ccc(OCCC(=O)Nc2cc(C)ccc2C)cc1	3393833	YJVLIXOLNXUBGO-UHFFFAOYSA-N	283.371	4.019	0	40	CIAB	
Cn1ccn(C2c3ccccc3Oc3ccccc32)c1=S	4694518	JHESFUIZJXMVHA-UHFFFAOYSA-N	294.379	4.299	0	40	CIAB	
CCCCC[C@@H]1C[C@@H](C(C)=O)CN1c1ccc(F)cc1	5499187	ZWJWTZRKDXRPPE-RHSMWYFYSA-N	277.383	4.190	0	40	CIAB	
CCCCOc1ccc(NC(=O)c2ccc(C)cc2)cc1	5713207	LJSOTOGQTPYIRC-UHFFFAOYSA-N	283.371	4.426	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(OC(F)F)cc2)cc1C	7407107	IFSJGYMOVXBCJS-UHFFFAOYSA-N	291.297	4.157	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)CCc1ccccc1F	8270101	DNYKHDARTQBNKY-UHFFFAOYSA-N	291.753	4.359	0	40	CIAB	
Cc1nc2ccccc2c(O)c1CN(C)C1CCCCC1	8691922	DNZQLSCGSOLHMB-UHFFFAOYSA-N	284.403	4.013	0	40	CIAB	
O=C(Cc1ccsc1)Nc1ccc(Cl)cc1Cl	12778371	BQNQYENOVLTSOI-UHFFFAOYSA-N	286.183	4.236	0	40	CIAB	
CC[C@H](NC(=O)Cc1cccs1)c1ccc(Cl)cc1	12987313	SBFDWUZEZRXERI-AWEZNQCLSA-N	293.819	4.212	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)C1[C@H]2CCC=CCC[C@H]12	13659702	IRVBYLYSSMJYGQ-KBPBESRZSA-N	275.779	4.271	0	40	CIAB	
CC(C)(c1ccccc1)c1ccc(O[C@H]2CCCNC2)cc1	14631749	NABYPWVYDRNGGY-IBGZPJMESA-N	295.426	4.143	0	40	CIAB	
C[C@]12CCC3=C(CCc4cc(O)ccc43)C1=CCCC2=O	16606230	VGSGSWXOBADPIU-IBGZPJMESA-N	280.367	4.181	0	40	CIAB	
CCc1ccccc1NC(=O)Nc1ccc2c(c1)CCC2	20213706	RADOQIMRUQQASX-UHFFFAOYSA-N	280.371	4.382	0	40	CIAB	
Cc1c(C(=O)Nc2ccnn2C(C)C)sc2ccccc12	22290548	TVSNYADNUPUACE-UHFFFAOYSA-N	299.399	4.239	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=O)CCc2ccccc2F)c1	25271513	MTZJLZSEPYJZMM-OAHLLOKOSA-N	299.389	4.253	0	40	CIAB	
CC[C@H](C)C(=O)Nc1cccc(C2SCCS2)c1	28441007	LYOYAZOREGJUFP-JTQLQIEISA-N	281.446	4.150	0	40	CIAB	
O=C(c1ccc2ccccc2c1)N(Cc1ccco1)C1CC1	29009791	KWRGAAIPHXYHTR-UHFFFAOYSA-N	291.350	4.238	0	40	CIAB	
c1ccc(SCCNc2nc3ccccc3o2)cc1	29384653	DLNDDYJOTOAWSD-UHFFFAOYSA-N	270.357	4.032	0	40	CIAB	
Cc1ccc(NC(=O)Cc2csc(C(C)C)n2)c(C)c1	31663310	MFGCHIAFIBYIGW-UHFFFAOYSA-N	288.416	4.065	0	40	CIAB	
COc1ccc(CC(=O)c2ccc(Cl)c(Cl)c2)cc1	36961765	UNIYLNNVNBYWKA-UHFFFAOYSA-N	295.165	4.427	0	40	CIAB	
Clc1ccc(CNc2ccc(-c3cnco3)cc2)o1	37775460	QEFZFNGIZOFJEO-UHFFFAOYSA-N	274.707	4.200	0	40	CIAB	
COc1ccc(CC(=O)c2cc(Cl)cc(Cl)c2)cc1	38126168	GDYMAWHOVHLSJS-UHFFFAOYSA-N	295.165	4.427	0	40	CIAB	
CCCCOc1ccc(Cl)cc1C(=O)C(F)(F)F	95730663	FTZKUJCGTXMTOH-UHFFFAOYSA-N	280.673	4.264	0	40	CIAB	
Fc1cc(Br)ccc1N1CCc2ccccc21	95915708	YIHYROMYGPWENB-UHFFFAOYSA-N	292.151	4.282	0	40	CIAB	
COc1cccc2cc(C(=O)Nc3ccc(C)c(C)c3)oc12	97254720	HCHQSLOOQNTBAB-UHFFFAOYSA-N	295.338	4.311	0	40	CIAB	
CC[C@@H](C(=O)c1cccc(F)c1F)c1ccccc1	165698715	DNOGYKNDNMGBIC-GFCCVEGCSA-N	260.283	4.341	0	40	CIAB	
CC[C@@H](Oc1cccc2ccccc12)C(=O)N[C@H](C)C(C)C	225217424	OSKPAIHDLUKDFE-RHSMWYFYSA-N	299.414	4.158	0	40	CIAB	
CCC[C@H](C)C(=O)c1ccc(Br)c(OC)c1	309237278	JSJRQNMZARPTOP-VIFPVBQESA-N	285.181	4.077	0	40	CIAB	
COc1ccccc1C(=O)CCc1cc(F)cc(Cl)c1	2517735	BZXQIESLOKSGPK-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
Cc1cccc(C(=O)N[C@@H](C)c2ccc(C)cc2C)c1	2761368	FYVIJHOFKGDPFJ-HNNXBMFYSA-N	267.372	4.103	0	40	CIAB	
CC(C)c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1	3243178	QPBRXGGYKUWGMR-UHFFFAOYSA-N	296.395	4.172	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2cc(F)ccc2C)c1	3332485	VGXGXDSZEQHGOC-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
c1csc(-c2nc(-c3ccc4c(c3)OCO4)cs2)c1	3351553	NVZYQSMWSXUKHQ-UHFFFAOYSA-N	287.365	4.267	0	40	CIAB	
CCCCCC[C@H]1OC[C@]2(CO)[C@H](C)C=C(C)[C@H]1[C@H]2C	4027023	AUOVKGKQXRJJTJ-HSFUPAIVSA-N	280.452	4.183	0	40	CIAB	
Cc1cccc(NC(=S)NC2CCCCCCC2)c1	5571201	BMYPKUDBNIJRGS-UHFFFAOYSA-N	276.449	4.394	0	40	CIAB	
CCC[C@@H](C(=O)Nc1ccc(OC)cc1)c1ccccc1	6152168	DTKFBDDKFUTELS-QGZVFWFLSA-N	283.371	4.218	0	40	CIAB	
C[C@H]1CCCC[C@@H]1Nc1ncnc2c1oc1ccccc12	7004893	WBIYLGCVRQRYJH-AAEUAGOBSA-N	281.359	4.367	0	40	CIAB	
Cc1ccc(C)c(NC(=S)N[C@@H](C)c2ccccc2)c1	7522360	OIMGNQKVKJHINR-AWEZNQCLSA-N	284.428	4.351	0	40	CIAB	
CC[C@@H](NC(=O)Cc1ccc(C)cc1)c1ccc(C)cc1	8025838	KPVXNIVEFGMAGG-GOSISDBHSA-N	281.399	4.113	0	40	CIAB	
CCSc1ccccc1C(=O)NC(C(C)C)C(C)C	8480086	ASZPPCQMOMVXQJ-UHFFFAOYSA-N	279.449	4.209	0	40	CIAB	
Cc1noc(C)c1CCC(=O)Nc1cccc2ccccc12	12599824	YZBZXYVICFCYMZ-UHFFFAOYSA-N	294.354	4.016	0	40	CIAB	
C[C@@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccccc1	12903919	IHTOUKQSQHZXMP-CQSZACIVSA-N	279.383	4.056	0	40	CIAB	
CC[C@H](C)c1ccc(NC(=O)N[C@H](C)c2ccncc2)cc1	13319986	HAKMCCMEGDPFCA-UONOGXRCSA-N	297.402	4.478	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H](C)c2ccc(C)cc2)cc1	13816051	AKIZURBPNCWMCC-AWEZNQCLSA-N	284.428	4.351	0	40	CIAB	
CCOc1ccccc1Oc1ccc(N)cc1C(F)(F)F	14630208	IOCPTIMUVRISND-UHFFFAOYSA-N	297.276	4.479	0	40	CIAB	
C[C@@H]1C[C@@H](C)CN(C(=O)c2occc2-c2ccccc2)C1	22896714	KNGWFWVIRHVBCH-ZIAGYGMSSA-N	283.371	4.065	0	40	CIAB	
CC(C)c1ccc(OC[C@H](C)NC(=O)c2ccccc2)cc1	28293124	CLQCEEPMRCTWHS-HNNXBMFYSA-N	297.398	4.007	0	40	CIAB	
Cc1ccc(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1	35434519	SIZNLOLWEBVDBR-IJEWVQPXSA-N	291.460	4.028	0	40	CIAB	
Cc1ccc(CN(C[C@@H](O)c2ccccc2)C(C)C)s1	36101191	AFUSJWIZDYDKKX-QGZVFWFLSA-N	289.444	4.001	0	40	CIAB	
C[C@@H](CC(=O)c1ccc2c(c1)OCCO2)CC(C)(C)C	37354102	KPHCHLYMYFMOHD-LBPRGKRZSA-N	276.376	4.103	0	40	CIAB	
Cc1ccc([C@H](O)c2ccc(Oc3ccccc3)cc2)o1	40245257	CWWXJQNJLHULQH-GOSISDBHSA-N	280.323	4.462	0	40	CIAB	
Cc1cc(C)c(C)c(Cn2c(C=O)nc3ccccc32)c1C	41058264	JWWITGBPTDMJKZ-UHFFFAOYSA-N	292.382	4.131	0	40	CIAB	
C[C@@]12CCC[C@]1(O)[C@H]1CCC3=CC(=O)CC[C@]3(C)[C@@H]1CC2	43722405	ZWQVJUXPAQQVEQ-BCYZHJNNSA-N	288.431	4.023	0	40	CIAB	
CC(C)(C)C(=O)NCC(C)(c1ccccc1)c1ccccc1	45862328	RGJBKHVYIIXJHH-UHFFFAOYSA-N	295.426	4.155	0	40	CIAB	
FC(F)(F)c1ccc(-c2ccccc2)c(S)n1	47211916	ZOLDLIWBOPHYGL-UHFFFAOYSA-N	255.264	4.056	0	40	CIAB	
Fc1ccc(-c2ccc(Br)cc2F)cc1	55161256	MEZKHGAKWYDQIC-UHFFFAOYSA-N	269.088	4.394	0	40	CIAB	
CC[C@@H](C)C(=O)Nc1cccc(Oc2ccccc2)c1	58556773	OTTWMMNWGSORFE-CYBMUJFWSA-N	269.344	4.464	0	40	CIAB	
CN(CC1CC1)c1nc(-c2cccs2)nc2ccccc12	71811736	BCWHALBPQHBXRS-UHFFFAOYSA-N	295.411	4.205	0	40	CIAB	
COc1cccc(OC)c1[C@H]1CCCN1Cc1ccccc1	72221410	CYYZASICFWQTOO-MRXNPFEDSA-N	297.398	4.041	0	40	CIAB	
CCC[C@@H](O)c1ccc(SC(F)(F)F)cc1	82677194	LIRLBGKOOLTIKW-SNVBAGLBSA-N	250.285	4.132	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(F)cc2)cc1Br	89064308	GEVFPLXNPSQPKD-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
Clc1ccccc1CNc1nnc(-c2cccs2)o1	95939380	MLPOVPCLJXYNDB-UHFFFAOYSA-N	291.763	4.064	0	40	CIAB	
CC(C)[C@H]1CCc2ccccc2N1C(=O)c1ccccc1	97019986	QQGJIZYXCPIHGN-QGZVFWFLSA-N	279.383	4.304	0	40	CIAB	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)NC1CCCCC1)C2	100994598	GZQSSSPAIPVQJC-SUYBPPKGSA-N	279.424	4.260	0	40	CIAB	
C[C@H](N)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C	249691161	LFSRKKRTSWCPDC-RKMHRGGXSA-N	299.458	4.212	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1	155465	JGDXDIBUSQYNIJ-UHFFFAOYSA-N	294.398	4.238	0	40	CIAB	
O=C1CCCc2c1cc(-c1ccccc1)n2-c1cccnc1	180462	GQKTWCVSWJBWAW-UHFFFAOYSA-N	288.350	4.058	0	40	CIAB	
O=C(O)CCC(=O)c1ccc2sc3ccccc3c2c1	393138	UBCRYOFHBJOPSS-UHFFFAOYSA-N	284.336	4.102	0	40	CIAB	in-vitro
c1ccc(-c2sc3[n+](c2-c2ccccc2)CCC3)cc1	2890256	PRFRCFHNNJERAJ-UHFFFAOYSA-N	278.400	4.316	0	40	CIAB	
N=C1Cc2ccccc2CN1c1cccc(C(F)(F)F)c1	3164620	YVRMZFZGMAPICY-UHFFFAOYSA-N	290.288	4.245	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1	5559244	AEIHEWVNTNBLEF-LBPRGKRZSA-N	273.763	4.139	0	40	CIAB	
Clc1ccc(Oc2ncnc3ccccc23)cc1	5777054	BAXYCWIMGODOTO-UHFFFAOYSA-N	256.692	4.076	0	40	CIAB	
Cc1ccc(-c2n[nH]c(SCc3ccccc3)n2)cc1	5868120	OTABEAPEJIPZRE-UHFFFAOYSA-N	281.384	4.072	0	40	CIAB	
CC[C@H](O)c1nc2ccccc2n1[C@H](C)c1ccccc1	7424832	WOMOUXTZMHOJHJ-DYVFJYSZSA-N	280.371	4.089	0	40	CIAB	
C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)c1ccccc1	7471595	RENASHBXZHZROV-GFCCVEGCSA-N	281.384	4.325	0	40	CIAB	
CCCCN1C(=O)c2ccccc2[C@@H]1SCCC	9553439	SJDHVLQUVOPQAU-HNNXBMFYSA-N	263.406	4.084	0	40	CIAB	
Clc1ccc2nc3c(c(-c4ccccc4)c2c1)CNCC3	12969946	BBONJILHTZFDSR-UHFFFAOYSA-N	294.785	4.201	0	40	CIAB	
CCCc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1	13022962	SXOQTPQLKHZOBT-UHFFFAOYSA-N	298.386	4.039	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2cc(N)ccc2Cl)c(C)c1	19385316	PSGQBSCRQALCBL-UHFFFAOYSA-N	288.778	4.100	0	40	CIAB	
CCC(CC)N[C@@H](C)c1ccc(Br)cc1	19883826	HGBSBUUHSZJEFJ-JTQLQIEISA-N	270.214	4.288	0	40	CIAB	
Cc1ccc(CC(=O)NCCc2ccc(C(C)C)cc2)cc1	20037773	WIYYSAJQKHZSMI-UHFFFAOYSA-N	295.426	4.020	0	40	CIAB	
CCCOc1ccc(CNc2ccc(OCC)cc2)cc1	20547863	ZLIIVSZBYBNMFY-UHFFFAOYSA-N	285.387	4.486	0	40	CIAB	
C[C@@H](NC(=O)C[C@@H]1C=CCC1)c1ccc2c(c1)CCCC2	23954823	ITXQDHGYXKPSOG-HUUCEWRRSA-N	283.415	4.099	0	40	CIAB	
COc1cccc2cc(CN[C@@H](C)c3ccc(F)cc3)oc12	32740376	NCOMAPZVMMRGCZ-LBPRGKRZSA-N	299.345	4.431	0	40	CIAB	
Clc1nc2ccccc2cc1Cc1ccccc1	34203974	NLILYHDGJZKAJL-UHFFFAOYSA-N	253.732	4.479	0	40	CIAB	
CSc1ccc(CN(C)C(=O)/C=C/c2ccccc2)cc1	40159570	CUJRNWVKGXSZKQ-JLHYYAGUSA-N	297.423	4.080	0	40	CIAB	
COc1ccc([C@H](O)c2ccc(Cl)cc2Cl)cc1	40244101	FFGLSHWBBKCCQJ-AWEZNQCLSA-N	283.154	4.084	0	40	CIAB	
CN(Cc1cc(-c2cccs2)on1)c1ccccc1	48368058	BUBFZUSIFJQPJO-UHFFFAOYSA-N	270.357	4.040	0	40	CIAB	
FC(F)(F)c1nc(Cl)c(Cl)cc1Cl	59506337	HZSKAVACTPGTRH-UHFFFAOYSA-N	250.434	4.061	0	40	CIAB	
CCCN(CCC)c1cc(C)c([C@@H](N)c2ccccc2)cn1	72223298	AARCASNACLAEFM-IBGZPJMESA-N	297.446	4.065	0	40	CIAB	
CCOc1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1	95094727	WWFQRZUNASBKQP-UHFFFAOYSA-N	264.328	4.142	0	40	CIAB	
CCCN1c2cc(F)c(C=O)cc2[C@@H](C)CC1(C)C	113808745	AHICXGUTBDQLQD-NSHDSACASA-N	263.356	4.140	0	40	CIAB	
CC[C@H](C)C(=O)c1ccc(OCc2ccccc2)cc1	224373506	ADZOUOMHMINIAW-AWEZNQCLSA-N	268.356	4.494	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1ccc(C(=O)OC)cc1C	575362418	KTUPHFOVQXSUTD-CYBMUJFWSA-N	276.376	4.181	0	40	CIAB	
CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC[C@H]2CC(=O)O	585656368	MRQPPUYPIALNIR-LLVKDONJSA-N	290.403	4.232	0	40	CIAB	
O=C(c1ccco1)c1coc2c1cc(O)c1ccccc12	480015	VPBFJKVUERJIDN-UHFFFAOYSA-N	278.263	4.116	0	40	CIAB	
CC(C)c1ccc(/C=C2/C(=O)N(C)c3ccccc32)cc1	575134	MEEFJBWIDAGOTI-SFQUDFHCSA-N	277.367	4.327	0	40	CIAB	
COc1ccc(CNCC[C@H](c2ccco2)C(C)C)cc1	2440349	BZTBUGSJACUPSR-KRWDZBQOSA-N	287.403	4.208	0	40	CIAB	
C[C@@H]1C[C@@H](NC(=O)c2ccccc2Cl)CC(C)(C)C1	3157850	SKPORSMEVKDTJC-VXGBXAGGSA-N	279.811	4.285	0	40	CIAB	
Cc1ccc([C@H](CCN)c2ccc(OC(C)C)cc2)cc1	4040516	IMRSSWNBDQQXNH-IBGZPJMESA-N	283.415	4.263	0	40	CIAB	biogenic
CC(C)CCNC(=O)Cc1coc2ccc3ccccc3c12	5636945	RLUYWOZNJHGBKH-UHFFFAOYSA-N	295.382	4.291	0	40	CIAB	
Cc1ccc2nc(C)cc(Nc3ccc(O)cc3)c2c1	5750734	IQIUHOOGLMDJIJ-UHFFFAOYSA-N	264.328	4.301	0	40	CIAB	
Cc1cccc(CNC(=O)Nc2cccc3ccccc23)c1	6207082	IBIYTROEANQDBM-UHFFFAOYSA-N	290.366	4.470	0	40	CIAB	
Cc1nc(NC2CCCC2)sc1-c1ccccc1	6561022	ZMANFEJOJIOAAO-UHFFFAOYSA-N	258.390	4.473	0	40	CIAB	
Cc1cc(C(=O)O)ccc1NC(=O)c1ccc(C(C)C)cc1	13391090	JTHVVQLUOQRWEW-UHFFFAOYSA-N	297.354	4.069	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=S)Nc2cccc(C)c2)cc1	13816055	FDJVVZPHHDEWRV-CQSZACIVSA-N	284.428	4.351	0	40	CIAB	
CCCOc1ccccc1C(=O)Nc1ccc(C)cc1C	14036476	SVLADUWCNSRCBO-UHFFFAOYSA-N	283.371	4.345	0	40	CIAB	
Cc1ccc(NC(=O)NC2CCCCCCC2)cc1	15934158	NVIOYDKRFXURGY-UHFFFAOYSA-N	260.381	4.229	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)Cc2ccc(C)c(C)c2)cc1	20044199	PAVVVGIKJZLXBL-MRXNPFEDSA-N	281.399	4.032	0	40	CIAB	
CCc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1	22254806	KWYLCVLDTOGCDJ-UHFFFAOYSA-N	296.395	4.419	0	40	CIAB	
COC(=O)C(C)(C)[C@@H](Nc1ccccc1C)c1ccccc1	38337744	SNISURHMXALMTL-KRWDZBQOSA-N	297.398	4.347	0	40	CIAB	
Cc1cc(C(C)(C)C)cc(C)c1CSc1nncn1C	40158968	CXXDAKAFOIWKRG-UHFFFAOYSA-N	289.448	4.022	0	40	CIAB	
Cc1cccc(NC(=O)CCC(=O)c2ccc(C)cc2C)c1	49897011	FKEXWAWCPPTNDV-UHFFFAOYSA-N	295.382	4.213	0	40	CIAB	
ClC1(Cl)[C@@H]2CCCC[C@@H]3[C@H]([C@@H]21)C3(Cl)Cl	72334212	BBPBENGIKVHXME-WCTZXXKLSA-N	274.018	4.400	0	40	CIAB	
CCc1ccc(C(=O)c2ccnc3ccccc23)cc1	83313778	DUHHFQRSPMZWBD-UHFFFAOYSA-N	261.324	4.028	0	40	CIAB	
CCCCc1c(O)c2ccccc2n(-c2ccccc2)c1=O	100249997	WCOCVJTYTQHQIG-UHFFFAOYSA-N	293.366	4.039	0	40	CIAB	biogenic,in-vitro
CCCCCCNC(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2	104476697	HVKDKHDQLVTBOY-JCAIJIATSA-N	297.870	4.261	0	40	CIAB	
Cc1cc(C)n(-c2nc3c(C)ccc(Cl)c3s2)n1	216764656	QMOPOBJTYOCMMR-UHFFFAOYSA-N	277.780	4.061	0	40	CIAB	
OCc1ccc2oc(-c3cccc4ccccc34)nc2c1	216797205	PGPQBAUGNVICGJ-UHFFFAOYSA-N	275.307	4.140	0	40	CIAB	
CNc1ccc2nc(Cc3ccc(Cl)cc3)oc2c1	226271132	WUSQWGBRWDNVTN-UHFFFAOYSA-N	272.735	4.114	0	40	CIAB	
CCc1cc(N)cc(Cl)c1N(C)c1ccccc1	226316147	GXEOKKALAFZEDN-UHFFFAOYSA-N	260.768	4.253	0	40	CIAB	
CC(C)Sc1ccccc1C(=O)N[C@H]1C[C@H]2CC[C@H]1C2	250577842	QGGWGIAAFNXMAX-YDHLFZDLSA-N	289.444	4.106	0	40	CIAB	
O=C(NC1CCCCC1)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1	254557125	HSTBSBDUGZHKMC-OFQRWUPVSA-N	279.424	4.404	0	40	CIAB	
Cc1cc(C(=O)COCc2ccccc2)ccc1Cl	382697784	LYGCRMGUVGJKET-UHFFFAOYSA-N	274.747	4.048	0	40	CIAB	
COc1ccc(Nc2nc(C(C)(C)C)cs2)cc1	409047340	OJIGUEVLBPIQOI-UHFFFAOYSA-N	262.378	4.193	0	40	CIAB	
Cc1ccccc1NC(=O)N1CC[C@@H](c2ccsc2)C1	675008373	UZFPOPVLBGAZQO-CYBMUJFWSA-N	286.400	4.078	0	40	CIAB	
Cc1cc(C)[n+](Cc2ccc3ccccc3c2)c(C)c1	1857787647	ZQTYQBJVLPXKBC-UHFFFAOYSA-N	262.376	4.101	0	40	CIAB	
COc1ccc([C@@H]2CC(=O)c3c(C)cc(C)cc3O2)cc1	148644	FZRWWNNRFCIOSI-INIZCTEOSA-N	282.339	4.019	0	40	CIAB	
N=C1c2ccccc2CN1c1ccc(Cl)c(Cl)c1	352301	DBKFNYXIMZFPSD-UHFFFAOYSA-N	277.154	4.339	0	40	CIAB	
Cc1cc2n(n1)[C@H](c1cccs1)Nc1c(C)cccc1-2	818109	PPCLYQFXMDCLBD-MRXNPFEDSA-N	281.384	4.201	0	40	CIAB	
CCC[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccco1	1675001	NKBPMCHAIQQHOW-OBJOEFQTSA-N	250.338	4.041	0	40	CIAB	
Cc1cc(C)c2nc(-c3ccc(F)cc3)cc(C(=O)O)c2c1	5053012	RFGXIZMWHQHBNA-UHFFFAOYSA-N	295.313	4.356	0	40	CIAB	
CCCN(CCC)Cc1cc(=O)oc2cc(C)cc(C)c12	5215614	WPOYWUBSDJDMFI-UHFFFAOYSA-N	287.403	4.032	0	40	CIAB	biogenic
COc1cccc2c(Nc3ccc(O)cc3)cc(C)nc12	5721954	PPSXKQUDIKMJFU-UHFFFAOYSA-N	280.327	4.001	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](CC(C)C)n2cccc2)cc1	6479555	CXJNWQHJACNKGL-INIZCTEOSA-N	270.376	4.022	0	40	CIAB	
O=C(CCC1CCCC1)Nc1ccccc1N1CCCC1	15356799	CUXQVTAREVPYBQ-UHFFFAOYSA-N	286.419	4.196	0	40	CIAB	
O=C(Nc1ccncc1)c1cccc(Oc2ccccc2)c1	17022360	JDABVKNBCPOWAV-UHFFFAOYSA-N	290.322	4.126	0	40	CIAB	
Cc1c(N)cccc1NC(=O)c1cc(Cl)cc(Cl)c1	19736754	TYDFFKLYEPZPNB-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Cc1ccccc1[C@@H](NC(=O)c1ccco1)c1ccccc1	20455933	FYJPWPLJQNDRRO-SFHVURJKSA-N	291.350	4.107	0	40	CIAB	
COc1ccc(-c2csc(C3CC3)n2)cc1Cl	32808929	IZHDOFFBLSTPQR-UHFFFAOYSA-N	265.765	4.350	0	40	CIAB	
Cc1ccccc1/C=C1\SC(=O)N(c2ccccc2)C1=O	33318205	FJQGTSHZUROGPX-PTNGSMBKSA-N	295.363	4.236	0	40	CIAB	
O=Cc1ccc(-c2nc3ccccc3s2)cc1Cl	41127206	ARZOQBXVGWSOCL-UHFFFAOYSA-N	273.744	4.429	0	40	CIAB	
C[C@H]1C(=O)C[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	54957096	DZCQBSKDIIAQHT-FNHZYXHNSA-N	279.383	4.010	0	40	CIAB	
COc1ccc(Cl)cc1[C@@H](N)c1cccc(Cl)c1	55205578	MXNSLXUSZCJVOD-AWEZNQCLSA-N	282.170	4.050	0	40	CIAB	
Cc1nc(-c2ccc(Cl)cc2Cl)ccc1C(=O)O	82481385	HAEADARIRVNOLA-UHFFFAOYSA-N	282.126	4.062	0	40	CIAB	
Cc1cc(N)cc2nc(-c3ccc(OC(C)C)cc3)oc12	85343027	SFLPTBGDXWESFZ-UHFFFAOYSA-N	282.343	4.173	0	40	CIAB	
Cc1c(Br)ccc(OCC(C)C)c1C	90413760	ZFWYFKYVRUVUFZ-UHFFFAOYSA-N	257.171	4.101	0	40	CIAB	
Cc1cc(F)ccc1C(=O)Nc1c(C)cccc1C	157711520	ROKXQTGHSLWNHG-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
CCCCc1ccc(C[C@@H](Oc2ccccc2)C(=O)O)cc1	225127500	IWTRDODBGNHJFS-GOSISDBHSA-N	298.382	4.104	0	40	CIAB	
Cc1ccc2nc(Cc3ccc(F)cc3F)oc2c1	228947805	KEAMTVDJIWTWMU-UHFFFAOYSA-N	259.255	4.005	0	40	CIAB	
FC(F)(F)c1ccc(-c2nnc3cccc(Cl)n23)cc1	91089	RECFHJGRGFHIKB-UHFFFAOYSA-N	297.667	4.069	0	40	CIAB	
COc1cc([C@@H]2C[C@@H]3C[C@H]2[C@H](C)C3(C)C)ccc1O	187032	NUEKYQUPPRJHFP-PYJNHQTQSA-N	260.377	4.187	0	40	CIAB	
CC(C)=CCCC1=NN(C=O)[C@@](C)(CCC=C(C)C)C1	238588	XCJIPKCPRKVCIN-KRWDZBQOSA-N	276.424	4.456	0	40	CIAB	biogenic
Cc1ccccc1CSc1nccn1-c1ccccc1	1389935	DESKGGSHOSSBBQ-UHFFFAOYSA-N	280.396	4.473	0	40	CIAB	
CC(C)(C)C1CCC(OC(=O)c2ccccc2)CC1	1584040	GJSYTUBWOMYIKX-UHFFFAOYSA-N	260.377	4.448	0	40	CIAB	
Cc1ccc(N)c(Cc2c(O)ccc3ccccc23)c1	1679827	GUFRYZATWTZLIT-UHFFFAOYSA-N	263.340	4.027	0	40	CIAB	
CC(=O)Nc1ccc(C2CCCC2)cc1Br	1715562	MTZNLGNDDOCBCR-UHFFFAOYSA-N	282.181	4.065	0	40	CIAB	
COc1ccc(Sc2c(C=O)c3ccccc3n2C)cc1	2243953	ZHNLUYXAWQNFSW-UHFFFAOYSA-N	297.379	4.151	0	40	CIAB	
Cc1ccc(C(C)C)c(OC(=O)c2ccc3c(c2)OCO3)c1	3317081	ALJTXZUUEOOKDF-UHFFFAOYSA-N	298.338	4.066	0	40	CIAB	
CCc1ccc(C(=O)Nc2cc(C)ccc2C)cc1	3402970	HTHXIGCTNVELLA-UHFFFAOYSA-N	253.345	4.118	0	40	CIAB	
CN1CC[C@@H](CC(c2ccccc2)c2ccccc2)C1	4537372	VVNHYGQKKOIHMW-INIZCTEOSA-N	265.400	4.160	0	40	CIAB	
CCOc1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2	4685343	QIVDJLKQZIKMHS-UHFFFAOYSA-N	299.414	4.240	0	40	CIAB	
Cc1cccc(CSCC(=O)Nc2c(C)cccc2C)c1	7208869	KWXPJACRAXELSV-UHFFFAOYSA-N	299.439	4.484	0	40	CIAB	
CCCCNCc1cc(Cl)cc(Cl)c1OCC	7261652	HCPALZTVOIPGKT-UHFFFAOYSA-N	276.207	4.282	0	40	CIAB	
Cc1cccc(NC(=O)c2c(C)oc(C)c2C)c1C	12908112	QZFAZXXNJRDEQA-UHFFFAOYSA-N	257.333	4.074	0	40	CIAB	
O=C1c2ccccc2C(=Cc2cccnc2)c2ccccc21	13208019	XFWALOJIBPNZID-UHFFFAOYSA-N	283.330	4.215	0	40	CIAB	
CC(C)c1ccc(CS/C(N)=N/Cc2ccco2)cc1	15513709	NBRCIRFECQBMRX-UHFFFAOYSA-N	288.416	4.151	0	40	CIAB	
O=C(O)/C=C(/SCc1ccccc1)c1ccccc1	18194564	ICOJSEFCZJQRKU-RVDMUPIBSA-N	270.353	4.046	0	40	CIAB	
COc1cccc2cc([C@H](C)NC(=O)CCC(C)C)oc12	25198077	NFOKHOKTSVYHTC-LBPRGKRZSA-N	289.375	4.055	0	40	CIAB	
O=C(Nc1cc(F)cc(F)c1)c1csc2c1CCCC2	27027801	KINKTICDRGXLSJ-UHFFFAOYSA-N	293.338	4.157	0	40	CIAB	
C1=C(c2ccccc2)CCN(c2nc3ccccc3o2)C1	30618386	PUWJPBKGYBRXOT-UHFFFAOYSA-N	276.339	4.122	0	40	CIAB	
CSc1ccc(CNc2ccc3nc(C)[nH]c3c2)cc1	37139628	IPSQZYTWEPNARY-UHFFFAOYSA-N	283.400	4.205	0	40	CIAB	in-vitro
c1ccc(-c2ccc(COCCC3CCNCC3)cc2)cc1	42771985	IHLCLHTXBJGQAP-UHFFFAOYSA-N	295.426	4.260	0	40	CIAB	
O=C(Cc1cccs1)c1cccc(OC(F)(F)F)c1	61703315	YGBXOOFUGOYEAW-UHFFFAOYSA-N	286.274	4.072	0	40	CIAB	
O=C(Nc1ccc2nc(C3CC3)sc2c1)c1ccccc1	63962706	GRBQMZFNLDZMST-UHFFFAOYSA-N	294.379	4.426	0	40	CIAB	
N[C@H]1C[C@@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1	70452881	IRCAGZBVTLTZJK-ONGXEEELSA-N	268.143	4.068	0	40	CIAB	
Nc1nc(-c2ccc(Cl)cc2)cc(-c2ccccc2F)n1	71978252	LVZIHDOLRHLTJU-UHFFFAOYSA-N	299.736	4.185	0	40	CIAB	
CC(C)c1c[nH]c(=S)n1-c1cccc(Br)c1	82944560	XTGFODJHMSGORO-UHFFFAOYSA-N	297.221	4.421	0	40	CIAB	in-vitro
O=C(O)c1scc(-c2ccc(F)cc2)c1-n1cccc1	96516652	TXIRRQKIEKGAGO-UHFFFAOYSA-N	287.315	4.043	0	40	CIAB	
CCC[C@@H](C)NC(=S)Nc1ccc(C(F)(F)F)cc1	225382201	APRRIOXBNTZLFG-SECBINFHSA-N	290.354	4.180	0	40	CIAB	
CC(C)C[C@H](NC(=O)NC1CCCCC1)c1ccccc1	225755644	MZJUMDCOIPMREO-KRWDZBQOSA-N	288.435	4.406	0	40	CIAB	
Cc1cc(N)c(NC(=O)c2ccc(Cl)cc2)cc1Cl	226347021	VMKVXRBGKPHLDA-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CCCCCc1ccc(C(=O)C(F)(F)Cl)cc1	575243128	SCFFJAQNYKSDND-UHFFFAOYSA-N	260.711	4.434	0	40	CIAB	
COc1ccccc1N[C@@H]1C[C@H](C)Nc2c(C)cccc21	1477291	CMVPMAVSRLNZAF-XJKSGUPXSA-N	282.387	4.361	0	40	CIAB	
Cc1ccc(Sc2ccccc2C(C)(C)O)cc1	1559262	AHNMRBOFTLVWAB-UHFFFAOYSA-N	258.386	4.374	0	40	CIAB	
Cc1ccccc1NC(=O)CCc1c[nH]c2ccccc12	2651109	YYFPDYKVLQYTSK-UHFFFAOYSA-N	278.355	4.048	0	40	CIAB	
C[C@@H]1CCc2cc(F)ccc2N1C(=O)CCc1ccccc1	5528161	FHPFRODQCIQTRJ-CQSZACIVSA-N	297.373	4.126	0	40	CIAB	
CCc1cccc(NC(=O)c2cccc3ncccc23)c1	12872527	FHDNJJQXINCJFA-UHFFFAOYSA-N	276.339	4.050	0	40	CIAB	
CCN(CC)Cc1ccc(OCc2ccccc2)c(OC)c1	13943150	UEESZDWTGLATER-UHFFFAOYSA-N	299.414	4.116	0	40	CIAB	
CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(C)c(C)c1	13994503	NMOINGSEYNQGRT-KRWDZBQOSA-N	297.398	4.408	0	40	CIAB	
O=Cc1cc2cc(Cl)c(Cl)cc2nc1Cl	21982320	WTCRJLULICFQDK-UHFFFAOYSA-N	260.507	4.008	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2ccccc2Cl)cc1	22532303	PHLAYDOEAMVSLB-LBPRGKRZSA-N	273.763	4.139	0	40	CIAB	
CC[C@H](NC(=O)[C@H](C)Oc1ccccc1)c1ccc(C)cc1	26208179	NXXUUANGMXIBPG-YJBOKZPZSA-N	297.398	4.030	0	40	CIAB	
CCCc1ccc(C(=O)CCc2ccccc2)cc1	37356978	OGKNBQWUPILSBY-UHFFFAOYSA-N	252.357	4.455	0	40	CIAB	
Cc1ccc(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)c1	38328726	FFXVVIXBXBQZLL-UHFFFAOYSA-N	280.245	4.379	0	40	CIAB	
Cc1cccc2cc(C(=O)Nc3ccc(F)cc3)oc12	41306789	LIXIPTOOZUTCPE-UHFFFAOYSA-N	269.275	4.133	0	40	CIAB	
CC(C)=CCC/C(C)=C\COC(=O)c1ccccc1N	44710019	QLRICECRKJGSKQ-KAMYIIQDSA-N	273.376	4.118	0	40	CIAB	
c1cc(-c2ccc3c(c2)CCO3)ccc1CNC1CCCC1	60970846	CUKOYBROSYAPSR-UHFFFAOYSA-N	293.410	4.321	0	40	CIAB	
COc1cccc(-c2nc3cc(C)cc(C)c3o2)c1	62536661	MMDKSIITYDEVGE-UHFFFAOYSA-N	253.301	4.120	0	40	CIAB	
CC(C)CCN(C(=O)Nc1ccc2c(c1)CCC2)C1CC1	62580704	CNWCSQGYWNXNHI-UHFFFAOYSA-N	286.419	4.218	0	40	CIAB	
CCCc1ccc(C(=O)N2CCC[C@H]2c2ccccn2)cc1	67806732	CQSCACGEUJPPAS-SFHVURJKSA-N	294.398	4.011	0	40	CIAB	
Cc1ccc(-c2nc3cc(C)cc(N)c3o2)c(C)c1	70461425	HKDNKJVHVLKFOY-UHFFFAOYSA-N	252.317	4.002	0	40	CIAB	
Cc1cc(CSCc2c(F)cccc2Cl)no1	72277325	YRVVLSBVCYULQP-UHFFFAOYSA-N	271.744	4.209	0	40	CIAB	
Oc1cccc(Nc2cccc(C(F)(F)F)c2)c1	82714754	SBTSKEWXMMJNGJ-UHFFFAOYSA-N	253.223	4.155	0	40	CIAB	
Cc1nnc(-c2cccc(N[C@H](C)CCc3ccco3)c2)o1	97232220	ZLPDQGZJWCGXKF-GFCCVEGCSA-N	297.358	4.071	0	40	CIAB	
C[C@H](NC(=O)c1csc2ccccc12)[C@H]1C[C@H]2CC[C@H]1C2	102594989	QVJHCRITGRAXRL-PWNZVWSESA-N	299.439	4.456	0	40	CIAB	
CCC[C@H](C(=O)O)N1c2c(C)cccc2[C@@H](C)CC1(C)C	223216681	LSAKZUWOJRVPSF-DZGCQCFKSA-N	289.419	4.341	0	40	CIAB	
CC(C)(C)c1nnc(SCCCCC2CCOCC2)o1	252499041	RUGIBSYVCVBPJD-UHFFFAOYSA-N	298.452	4.056	0	40	CIAB	
O=C(c1ccc(C(F)(F)F)cc1Cl)C(F)(F)Cl	575242948	OBOMUKLPJQVDHE-UHFFFAOYSA-N	293.018	4.373	0	40	CIAB	
CC(C)(C)CC(=O)c1ccc(OC(F)(F)F)c(F)c1	575360837	PGLOCBNEYDOYAI-UHFFFAOYSA-N	278.245	4.343	0	40	CIAB	
Cc1c2c(c(N)c3c1[C@@H]1[C@H]4C=C[C@@H](C4)[C@@H]31)[C@H]1[C@@H]2[C@H]2C=C[C@H]1C2	1857794769	SEAAZOJUCINYAI-FEDMWDSNSA-N	287.406	4.351	0	40	CIAB	
COc1cccc(Nc2cc(C)nc3ccc(OC)cc23)c1	71667	SOIPVJVNOBDQOL-UHFFFAOYSA-N	294.354	4.304	0	40	CIAB	
Cc1ccc(O[C@@H](C)C(=O)Nc2cccc(C)c2C)cc1	364541	ITMZVNTYHVWLTQ-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
c1ccc(C(CN2CCCCC2)c2ccccc2)cc1	1677190	XVSOZFTWUKQFRJ-UHFFFAOYSA-N	265.400	4.304	0	40	CIAB	
FC(F)(F)c1ccc(-c2noc(-c3cccs3)n2)cc1	2499696	MZHXXNJVYCUZNC-UHFFFAOYSA-N	296.273	4.484	0	40	CIAB	
Cc1ccc(C)c(CCC(=O)c2cccc(F)c2)c1	2517542	AVTLGVICEZLSOD-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
CCCCOc1ccc(C(=O)c2ccccc2)cc1	3048104	KTDVNFPRWNZHMH-UHFFFAOYSA-N	254.329	4.097	0	40	CIAB	
O=C(Nc1nc2c(s1)CCc1ccccc1-2)C1CCCC1	3476507	ABOPAYZUYAFVQR-UHFFFAOYSA-N	298.411	4.037	0	40	CIAB	
CCN(CC)c1nc(C)nc2c1oc1ccc(Cl)cc12	5164852	IJTBGZVKQNJJPV-UHFFFAOYSA-N	289.766	4.184	0	40	CIAB	
O=C(Cc1ccc(F)cc1)Nc1cc(Cl)ccc1Cl	5268426	DVFIYZUDWQJYTB-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
O=[S@@](Nc1ccccc1)c1ccc(-c2ccccc2)cc1	5536758	YNDGPJUAAJISNJ-NRFANRHFSA-N	293.391	4.488	0	40	CIAB	
C[C@@H]1CCC[C@H](NC(=S)Nc2ccc(Cl)cc2)[C@@H]1C	6764060	KJNPFURYECCRBI-GYSYKLTISA-N	296.867	4.451	0	40	CIAB	
COc1ccc(C)cc1CSc1nc2ccccc2[nH]1	7286687	ZUDHZGAXHIJXGS-UHFFFAOYSA-N	284.384	4.172	0	40	CIAB	
CCc1ccc(NC(=S)N[C@@H](C)c2ccccc2)cc1	7522369	NNGWDHBWNVKNQT-ZDUSSCGKSA-N	284.428	4.297	0	40	CIAB	
CCc1ccc(-c2n[nH]c(SCc3ccccc3)n2)cc1	8484064	NPUAHGHTSJNKGI-UHFFFAOYSA-N	295.411	4.326	0	40	CIAB	
CCCCCNC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1	12849664	QZQGEOXZFDBMRF-CQSZACIVSA-N	299.414	4.258	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H]2CCCc3ccccc32)cc1C	13014602	XKHLNZAEPJUWJZ-GOSISDBHSA-N	279.383	4.362	0	40	CIAB	
N[C@H](c1cccs1)c1ccc(Cl)cc1Cl	19842074	XYZWYYKCNFRYHD-NSHDSACASA-N	258.173	4.103	0	40	CIAB	
Cc1ccccc1Nc1nnc(Nc2ccccc2)s1	32934980	GOGPMOXSGZMFSI-UHFFFAOYSA-N	282.372	4.334	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=O)N[C@H](C)c1ccccc1C	36398475	FJWUMUXCMCINBG-HZPDHXFCSA-N	296.414	4.425	0	40	CIAB	
Cc1cccc(C)c1NC(=O)N1CC[C@H]2CCCC[C@@H]2C1	40099260	WRMPSAWBVONDFV-HZPDHXFCSA-N	286.419	4.347	0	40	CIAB	
Cc1ccccc1[C@@H]1CCCN1c1nc2ccccc2o1	40153854	VNHCXLQOQAQGTE-INIZCTEOSA-N	278.355	4.478	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](C(=O)Nc2cc(F)ccc2F)C1(C)C	48326905	OFTBOQPHRKDDOY-BXUZGUMPSA-N	279.330	4.142	0	40	CIAB	
CC(C)C[C@H]1CC(O)=Nc2c1cnn2Cc1cccs1	72403798	VWAFXTRNMCVUSL-NSHDSACASA-N	289.404	4.114	0	40	CIAB	
Fc1cc(-c2ccccc2)ccc1Br	78592650	QSVXXQNLMJMOPL-UHFFFAOYSA-N	251.098	4.255	0	40	CIAB	
Cc1nc(Nc2ccc3ccccc3c2)sc1C(=O)O	95929475	QKTSBKACZBKBCY-UHFFFAOYSA-N	284.340	4.047	0	40	CIAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc3ccccc3o2)C1	100959349	ZXDYDHVLBGOGQS-IFXJQAMLSA-N	297.398	4.474	0	40	CIAB	
CCCCc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1	102062321	PKCXZIIGNLTGJK-ZOBUZTSGSA-N	271.404	4.404	0	40	CIAB	
CC[C@@H](NC(=O)Cc1ccc(C)cc1)c1ccc(C)c(C)c1	219274892	ZCLICVGMPTXDPN-LJQANCHMSA-N	295.426	4.422	0	40	CIAB	
Cc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1C	222818566	JFTJFBJTHRIOJF-UHFFFAOYSA-N	289.378	4.387	0	40	CIAB	
O=C(CCc1cccc2ccccc12)NCC1=CCCCC1	224939054	AZZVKQJXPXNUFC-UHFFFAOYSA-N	293.410	4.389	0	40	CIAB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NN=C(c1ccccc1)S2	409086529	QVCBIWMOFRTQCA-LRDDRELGSA-N	274.433	4.227	0	40	CIAB	
COc1c(Cl)cc(C(F)F)cc1Br	575629102	JOUXYWFNEZHIGQ-UHFFFAOYSA-N	271.488	4.049	0	40	CIAB	
Cc1ccc(CSc2nnc(-c3ccccc3)n2C)cc1	375407	NSFBMTHQIVVJLR-UHFFFAOYSA-N	295.411	4.083	0	40	CIAB	
Cc1sc2ncnc(N[C@@H]3CCCC[C@H]3C)c2c1C	411193	CHWGGICSJSJVAT-BXKDBHETSA-N	275.421	4.299	0	40	CIAB	
CCC(CC)C(=O)Nc1ccc(N(CC)CC)cc1C	1017112	LYMCEMHEHKWMRS-UHFFFAOYSA-N	276.424	4.216	0	40	CIAB	
Clc1cc(Cl)cc(-c2nc(-c3ccccn3)no2)c1	1400891	HSLAPYCDJGEODS-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
C[C@H]1C(=O)SC2(CCCCC2)N1c1ccc(Cl)cc1	2331100	JWHPGEVTUPPCTP-NSHDSACASA-N	295.835	4.469	0	40	CIAB	
Clc1cc(Cl)c2nc(Cl)nc(Cl)c2c1	2518304	GYUFSVVBAINEBI-UHFFFAOYSA-N	267.930	4.243	0	40	CIAB	
O=C(CCc1ccc(F)cc1)CCc1ccc(F)cc1	2599145	FTKNDQZURBPRFH-UHFFFAOYSA-N	274.310	4.099	0	40	CIAB	
CC[C@H](O)C[C@@H](Nc1ccccc1)c1ccccc1	3157166	KQDPOHGTBMIAQB-DLBZAZTESA-N	255.361	4.001	0	40	CIAB	
CN(C)c1ccc(CC[C@H]2CCc3ccccc3N2)cc1	3845702	ISUSXKYANXCINP-KRWDZBQOSA-N	280.415	4.112	0	40	CIAB	biogenic
O=C(O)C1(c2ccc(Cl)c(Cl)c2)CCCCC1	5511494	QEGCUNHOEAACFK-UHFFFAOYSA-N	273.159	4.280	0	40	CIAB	
Cc1ccc(OCCCC(=O)Nc2ccccc2C)cc1	5752570	DEPJZFZSKIUVQG-UHFFFAOYSA-N	283.371	4.101	0	40	CIAB	
CCCCCCNCc1cc(Cl)c(OC)c(OC)c1	7260965	DNMWMOPRPQKVMK-UHFFFAOYSA-N	285.815	4.027	0	40	CIAB	
CC[C@H](O)c1nc2ccccc2n1[C@@H](C)c1ccccc1	7424829	WOMOUXTZMHOJHJ-GUYCJALGSA-N	280.371	4.089	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)c1cc(C)sc1C	7667118	HNEBBQDKERSRDZ-UHFFFAOYSA-N	295.791	4.279	0	40	CIAB	
CCc1ccc(O[C@H](C)C(=O)Nc2ccc(C)cc2C)cc1	8106260	FLXRJBLZGYZUPA-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
CCCCC[C@@H](C)NC(=O)c1cc2cc(C)ccc2n1C	9614585	HULQRDOQAQMXBH-CQSZACIVSA-N	286.419	4.185	0	40	CIAB	
C[C@@H](NC(=O)Nc1cccc(F)c1)c1ccc(Cl)s1	13744590	FFECKQAKRQGVLJ-MRVPVSSYSA-N	298.770	4.423	0	40	CIAB	
CCCC[C@H](CC)CNC(=S)NCc1ccc(C)cc1	13820150	VAOBKQUMDLAMGL-HNNXBMFYSA-N	292.492	4.176	0	40	CIAB	
Fc1ccc(CN2CCc3ccccc32)c(Cl)c1	14216712	GJBQVNAFUCTOKR-UHFFFAOYSA-N	261.727	4.042	0	40	CIAB	
CCCCC(=O)Nc1ccc(C(F)(F)F)cc1Cl	14258363	ISEKNPHAJRUHAG-UHFFFAOYSA-N	279.689	4.488	0	40	CIAB	
CCOc1ccc(NC(=O)c2ccccc2OC(C)C)cc1	14663954	LQGMTDGNRKAGDS-UHFFFAOYSA-N	299.370	4.125	0	40	CIAB	
O=C(Cc1ccccc1)c1cc(Cl)cc(Cl)c1	15441718	AEGKJGMNMRQUKL-UHFFFAOYSA-N	265.139	4.419	0	40	CIAB	
CCC(=O)N(C)[C@H](c1ccccc1)c1c[nH]c2ccccc12	15670870	DAVDMYKNYBLFRA-LJQANCHMSA-N	292.382	4.126	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=S)Nc1ccc(F)cc1	16240971	ULVKCMUARMAITR-LBPRGKRZSA-N	288.391	4.182	0	40	CIAB	
Cc1nc2ccccc2nc1-c1nc2ccccc2s1	16265649	LBAPGRLUYJHUCB-UHFFFAOYSA-N	277.352	4.215	0	40	CIAB	
OC1=NC(=S)S/C1=C\c1ccc(Cl)c(Cl)c1	17022326	ZLJFJFLVZUHVOW-YWEYNIOJSA-N	290.196	4.323	0	40	CIAB	in-vitro
C[C@@H](OC(=O)/C=C\c1ccccc1)c1ccccc1	17327610	CVEWELHXJQWZIR-WUFNSSIPSA-N	252.313	4.004	0	40	CIAB	
Cc1ccc(N)cc1NC(=O)c1cc(Cl)ccc1Cl	19268005	GYVVSHCVVYODAV-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CCCOc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1OC	19794061	LPNGEQBZKHAQSG-UHFFFAOYSA-N	296.370	4.336	0	40	CIAB	
COc1ccc2[nH]c(COc3ccc(C(C)C)cc3)nc2c1	33327187	KOVNKBZYBNBROE-UHFFFAOYSA-N	296.370	4.274	0	40	CIAB	
COc1ccc2[nH]cc(C(=O)Cc3ccc(Cl)cc3)c2c1	37364189	FXFRJMQJUYBFHK-UHFFFAOYSA-N	299.757	4.255	0	40	CIAB	
COc1cccc(C(=O)c2ccc(Cl)cc2Cl)c1	40930060	PDCIMGUQRVBHFR-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
Cc1cc(C(=O)C[C@@H](C)CC(=O)O)cc(C)c1C(C)(C)C	43214258	XICKGCQQQLSJEE-LLVKDONJSA-N	290.403	4.285	0	40	CIAB	
O=C(Nc1ccc(F)cc1)Nc1ccc(F)cc1Cl	44844686	JQXMCYPRKKIFAY-UHFFFAOYSA-N	282.677	4.262	0	40	CIAB	
Cc1c(N)cc(-c2nc3c(Cl)cccc3s2)cc1N	45920809	GZOJJWSNOPBWST-UHFFFAOYSA-N	289.791	4.090	0	40	CIAB	
OC1=Nc2c(cnn2C2CCCC2)[C@@H](c2ccsc2)C1	71283335	AWEPMXHESGNWCZ-GFCCVEGCSA-N	287.388	4.183	0	40	CIAB	
CCCCN1CCC[C@@H]1c1cnc2ccccc2c1	72219572	GRQPEMKTUAJZNY-QGZVFWFLSA-N	254.377	4.172	0	40	CIAB	
Cc1cc(Oc2ccccc2)ncc1[C@H](N)c1ccccc1	72223164	GVMISIIHAOJVTG-LJQANCHMSA-N	290.366	4.230	0	40	CIAB	
O=C1[C@@H](c2ccccc2)c2ccccc2N1Cc1ccccc1	100401917	JVOOROOSCRPRFJ-FQEVSTJZSA-N	299.373	4.365	0	40	CIAB	
O=C(CCc1ccccc1)c1ccc(OC(F)F)cc1	164113844	OHRMCOKAYNTKHK-UHFFFAOYSA-N	276.282	4.104	0	40	CIAB	
Cc1ccc(COc2c(Cl)cc(CO)cc2Cl)cc1	216848570	JHQABYPFKCFGFJ-UHFFFAOYSA-N	297.181	4.373	0	40	CIAB	
CC[C@H](C)n1c(CC2CCCCC2)ccc1C(=O)OC	226023931	PFMZLXJABJGLGB-ZDUSSCGKSA-N	277.408	4.369	0	40	CIAB	
C[C@@H]1[C@@H](NC(=O)Nc2cccc(Cl)c2)CCC[C@H]1C	254868513	VHKKREFCQLNRKR-SUNKGSAMSA-N	280.799	4.286	0	40	CIAB	
COc1ccc2c(Cc3ccc(Cl)cc3)cncc2c1O	1719366	RKIQTSFKIGHYKD-UHFFFAOYSA-N	299.757	4.193	0	40	CIAB	biogenic
CCCCCNC(=O)c1sc2ccccc2c1Cl	3158451	JZNITVKVUHLCCK-UHFFFAOYSA-N	281.808	4.475	0	40	CIAB	
COc1ccc(O[P@](C)(=O)Nc2cccc(F)c2)cc1	3204919	PGUVFUHAFPFVHA-FQEVSTJZSA-N	295.250	4.148	0	40	CIAB	
C=CC(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@@H]1C	4560613	XXFFHHQQHQUROQ-YOEHRIQHSA-N	292.382	4.151	0	40	CIAB	
CN(N=O)c1ccc(C[C@@H]2CCc3ccccc32)cc1	5004666	ZKNSUOLELWVHIH-HNNXBMFYSA-N	266.344	4.077	0	40	CIAB	
Cc1ccc(NC(=O)CSCc2cccc(F)c2)cc1	7146231	NPCIVNQSFYINLN-UHFFFAOYSA-N	289.375	4.006	0	40	CIAB	
Cc1ccc2c(c1)S[C@H](C(=O)Nc1cccc(C)c1C)C2	12618834	DWEDRFJQMYDVEL-KRWDZBQOSA-N	297.423	4.267	0	40	CIAB	
CCC[C@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN12	13616303	SIAFWRWRGICNPF-IEBWSBKVSA-N	292.382	4.356	0	40	CIAB	
C[C@H](CCc1ccccc1)NC/C=C/c1ccccc1	13717914	RPTQJPGQULLDFG-MSGBMKDASA-N	265.400	4.311	0	40	CIAB	
CC[C@H](C)c1ccc(NC(=S)NC(C)(C)C)cc1	13820519	FDCUUSPPNUHHTL-NSHDSACASA-N	264.438	4.285	0	40	CIAB	
CCC[C@@H](C)COc1ccc(N)cc1C(F)(F)F	14630184	SONLHIDNGQCQBL-SECBINFHSA-N	261.287	4.103	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1ccc(Cl)c(N)c1	19272485	PWHNMKBBCVXBMK-UHFFFAOYSA-N	288.778	4.045	0	40	CIAB	
CCCCCC(=O)c1ccc2ccc(C)nc2c1O	19681004	PFVAHSBRURYOEA-UHFFFAOYSA-N	257.333	4.012	0	40	CIAB	
c1ccc(CSCCNc2nc3ccccc3o2)cc1	29381853	ZRZIFQXYSDWWHR-UHFFFAOYSA-N	284.384	4.173	0	40	CIAB	
CC(C)N[C@@H](C)c1cc(F)c(Cl)cc1Cl	35045297	IJLALMYHOYKSHW-ZETCQYMHSA-N	250.144	4.192	0	40	CIAB	
O=C1CCn2c(C3CCCCC3)nc3c(Cl)ccc1c32	38957315	IXJIBCJHNGHBML-UHFFFAOYSA-N	288.778	4.324	0	40	CIAB	
CC[C@@H]1CCCN(C(=O)Nc2ccc(C)cc2Cl)C1	40096868	BXKGDZUKDYBBHR-GFCCVEGCSA-N	280.799	4.302	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)N1CCC[C@@H]1c1ccc[nH]1	40554364	BLPZDBOAPKXZLO-CQSZACIVSA-N	289.766	4.037	0	40	CIAB	
CN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(F)cc1	55745789	ZKXNIZPVMKBBMQ-UHFFFAOYSA-N	298.144	4.409	0	40	CIAB	
CCOc1ccccc1C(=O)c1ccc(SC)cc1	95917267	PLEORCYKCUGGBS-UHFFFAOYSA-N	272.369	4.038	0	40	CIAB	
C[C@H](c1ccccn1)N1CCC2(CCCCC2)CC1	95964129	HOHWKUYXPVKDAH-OAHLLOKOSA-N	258.409	4.189	0	40	CIAB	
CCc1ccc(/C=C\C(=O)N[C@@H](C)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1	103866528	ACRRDIXUKNFNQM-FAEOXOFVSA-N	297.442	4.203	0	40	CIAB	
O=C(c1ccccc1)N1CCS[C@@H](c2ccccc2)CC1	211140387	HIJDHALQGAEZNX-QGZVFWFLSA-N	297.423	4.007	0	40	CIAB	
CC[C@H](C)N[C@@H](C)c1ccccc1OC1CCCC1	225160034	PGIZRHHLWFSQAS-KBPBESRZSA-N	261.409	4.457	0	40	CIAB	
O=C1O[C@@H](c2ccccc2)c2ccc3ccccc3c21	385840	KTUOEXOTGZPYQC-KRWDZBQOSA-N	260.292	4.100	0	40	CIAB	
Cc1ccccc1[C@H](CC(=O)O)[C@H](C)c1ccccc1	1691194	TWGQPRNXJMVQSN-RHSMWYFYSA-N	268.356	4.357	0	40	CIAB	
CC(C)(C)C(=O)Nc1nc2c(ccc3ccccc32)s1	3221703	QEHYWLKJIQVQLT-UHFFFAOYSA-N	284.384	4.434	0	40	CIAB	
O=C(c1ccccc1)[C@H]1N=NC[C@H]1c1ccc(Cl)cc1	4726253	ASCGRTRXLPGZIQ-GJZGRUSLSA-N	284.746	4.141	0	40	CIAB	
COc1cccc(Nc2nc3cc(OC)ccc3s2)c1	5087631	QNERGWIUUXSAFU-UHFFFAOYSA-N	286.356	4.057	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(Cl)cc2)c(C)c1	5268097	WHYDOYZMABYOIS-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
c1ccc2nc(SCc3ccc4c(c3)OCO4)ccc2c1	8707780	FOQZTHDLKHPFDT-UHFFFAOYSA-N	295.363	4.256	0	40	CIAB	
Cc1ccsc1CN(C)C(=O)c1[nH]c2ccccc2c1C	12183050	GMIOFSPCXNIHRX-UHFFFAOYSA-N	298.411	4.118	0	40	CIAB	
Cc1ccc(O[C@H](C)c2nc3ccc(F)cc3[nH]2)cc1C	16903970	VMQZWLRKEUHFMA-GFCCVEGCSA-N	284.334	4.459	0	40	CIAB	
Cc1ccc(C)c(NCCOc2ccccc2Cl)c1	19737777	MACAMHXNQSANKA-UHFFFAOYSA-N	275.779	4.448	0	40	CIAB	
C[C@]12CC=CC[C@@]1(C)[C@@H]1c3[nH]c4ccccc4c3CCN1C2	22114787	IAKRGBANZNSMTD-ZCNNSNEGSA-N	292.426	4.443	0	40	CIAB	
Nc1ccccc1-c1csc(-c2ccccc2F)n1	40887296	QIHCLCGNCYKOEP-UHFFFAOYSA-N	270.332	4.198	0	40	CIAB	
CCCCc1ccc(C(=O)c2ccccc2OC(C)=O)cc1	43209776	IQBWFQOIRQIONO-UHFFFAOYSA-N	296.366	4.186	0	40	CIAB	
O=C(Nc1cccc(-c2ccc3ccccc3c2)n1)C1CC1	58356920	OTAWXGKFWAOBJA-UHFFFAOYSA-N	288.350	4.250	0	40	CIAB	
CCN(C(=O)c1ccc(C(C)C)cc1)c1ccccc1	60514144	NTZBGJHACJFMIN-UHFFFAOYSA-N	267.372	4.477	0	40	CIAB	
CCCN1CCCC[C@@H]1c1cnc2ccccc2c1	72219583	YAJPBAZKYBDVLZ-QGZVFWFLSA-N	254.377	4.172	0	40	CIAB	
ClC1(Cl)[C@H]2CCCC[C@@H]3[C@H]([C@@H]21)C3(Cl)Cl	72334211	BBPBENGIKVHXME-ULAWRXDQSA-N	274.018	4.400	0	40	CIAB	
CN(Cc1ccccc1)c1ccc(Br)cc1	95915787	RAWUELVOTRQMCM-UHFFFAOYSA-N	276.177	4.086	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)[C@@H](C)c1ccccc1	96026213	QTVCJRRTKPECMA-LSDHHAIUSA-N	261.409	4.123	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)c1cc2c(ccc3ccccc32)o1	225202404	UIGPDVYCVXNOHX-GFCCVEGCSA-N	281.355	4.360	0	40	CIAB	
COc1ccc(CCC(=O)Nc2ccc(C)cc2C)cc1C	225348870	YCNGERWNIPRMHE-UHFFFAOYSA-N	297.398	4.192	0	40	CIAB	
CC(C)(C)CC(=O)c1c(F)cc(Br)cc1F	390358241	QXNYLISHAKEJIB-UHFFFAOYSA-N	291.135	4.346	0	40	CIAB	
CCOc1ccc(Cl)cc1C(=O)Nc1ccc(F)cc1	408588291	VLXPNEVPBRHMRT-UHFFFAOYSA-N	293.725	4.130	0	40	CIAB	
CCOc1ccc2c(-c3ccccc3)cc(=O)oc2c1C	44296	OKFQGSRYHAFMET-UHFFFAOYSA-N	280.323	4.167	0	40	CIAB	
Cc1cccc(C)c1NC(=O)/C=C/c1ccc(F)cc1	131318	BYWNDVPTTMKQAZ-DHZHZOJOSA-N	269.319	4.094	0	40	CIAB	
Cc1ccc(C(=O)Nc2c(C)cccc2C)cc1C	362010	OKIVXPSKCHBCPG-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
COc1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1	3151702	JMPCPCNWCCNCFR-UHFFFAOYSA-N	289.419	4.486	0	40	CIAB	
CC(=O)N1c2ccccc2C(C)(C)[C@@H]2CC[C@@H](C)C[C@@H]21	5912274	BNLNIDMXFUKQJC-VMGRFDJRSA-N	271.404	4.136	0	40	CIAB	biogenic
CC(C)[C@H](C)NC(=O)Cc1coc2ccc3ccccc3c12	7803962	NLBLPIXMASHCOR-ZDUSSCGKSA-N	295.382	4.289	0	40	CIAB	
Cc1ccc(NCc2ccc3[nH]ccc3c2)c(C)c1	15424237	PRENJXDTJQPMGE-UHFFFAOYSA-N	250.345	4.397	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)Nc1ccc(C)cc1	17022517	QWUYCCICPPDZKV-UHFFFAOYSA-N	290.750	4.301	0	40	CIAB	
CCCNc1ncnc2cc(-c3ccc(OC)cc3)sc12	19797146	RIVHOMWNKUCEQI-UHFFFAOYSA-N	299.399	4.189	0	40	CIAB	
CCCOc1ccc(C(=O)N[C@H](CC)c2ccccc2)cc1	36562796	XUAGCQKWIWGNRV-GOSISDBHSA-N	297.398	4.357	0	40	CIAB	
CCC[C@@H](C)NC(=O)Nc1c(C)cccc1C(C)C	40098085	FUAYEFQUQAGHSQ-CYBMUJFWSA-N	262.397	4.429	0	40	CIAB	
Cc1cccc(C(=O)Nc2cc(CC3CCCCC3)n[nH]2)c1	40155353	SEGOPWRHCOFTNK-UHFFFAOYSA-N	297.402	4.093	0	40	CIAB	
CCCCc1ccc([C@H](O)c2ccc(C)s2)cc1	40254123	ANGPUPPCNRZMEQ-INIZCTEOSA-N	260.402	4.481	0	40	CIAB	
CC(=O)c1cnc(C2(c3ccccc3)CCCC2)s1	62783002	TXUMHTWPEAIZSP-UHFFFAOYSA-N	271.385	4.206	0	40	CIAB	
CCCCO[C@@H](C)c1ccc(Br)cc1	72210009	UMZZASRJSBWQLQ-JTQLQIEISA-N	257.171	4.327	0	40	CIAB	
CCCNc1ncccc1[C@@H]1CCCCN1CC(C)C	72213156	FTMWAILMGPXYPS-INIZCTEOSA-N	275.440	4.087	0	40	CIAB	
Cc1ccc(C(=O)NC23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)cc1	100980780	PCLFEDPZBYXECA-QJTDPOQLSA-N	297.442	4.474	0	40	CIAB	
Cc1ccc(NC(=S)NCCSC(C)(C)C)c(C)c1	225349851	MRRQKNSJGAYZHD-UHFFFAOYSA-N	296.505	4.122	0	40	CIAB	
CC(=O)c1ccc2[nH]c3c(C(C)=O)cc(Cl)cc3c2c1	571533	ZJEVERNLLIERSN-UHFFFAOYSA-N	285.730	4.380	0	40	CIAB	
O=C1O[C@H](Nc2cccc3ccccc23)c2ccccc21	796163	FFVMGRAPERRJHU-KRWDZBQOSA-N	275.307	4.121	0	40	CIAB	
CC(C)[C@H](CCNCc1ccco1)[C@H]1CCOC(C)(C)C1	2107561	HNVRQBGJTGWGDS-RDJZCZTQSA-N	293.451	4.237	0	40	CIAB	biogenic
C(=C/c1cc[n+](Cc2ccccc2)cc1)\c1ccccc1	2508310	VYGFEULQRXSUSO-VAWYXSNFSA-N	272.371	4.193	0	40	CIAB	
Cc1ccc(C(=O)CCc2ccccc2C)cc1C	2516383	UHVSVHZEBNNOPH-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Clc1ccccc1Sc1cnc2ccccc2n1	3015997	VPICYQMLAJLTFJ-UHFFFAOYSA-N	272.760	4.434	0	40	CIAB	
Cc1ccc(CNc2ncc(-c3ccccc3)n2C)cc1	4678419	HCEOSGVPEMBFQI-UHFFFAOYSA-N	277.371	4.008	0	40	CIAB	
CCC[C@H]1O[C@@H]([C@@H](C)c2ccccc2)OC[C@H]1CC	4792124	PKYYLNUQKLHLNE-ABFRBSLYSA-N	262.393	4.358	0	40	CIAB	
CCCCN1c2ccccc2N[P@@]1(=O)c1ccccc1	5188157	RBUVDPDEGCJHKZ-FQEVSTJZSA-N	286.315	4.237	0	40	CIAB	
Cc1cc(C)c2nc(NC(=O)/C=C/c3ccco3)sc2c1	5637462	KENSMBUHQSWQRQ-AATRIKPKSA-N	298.367	4.158	0	40	CIAB	
O=C(Nc1ccccn1)c1ccc(-c2ccccc2Cl)o1	6615815	CZOCQHYTWQCTNI-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
CCCCC(=O)NCc1ccc(-c2ccc(Cl)cc2)o1	10810854	FFNKPDQYPCKUFE-UHFFFAOYSA-N	291.778	4.406	0	40	CIAB	
CCCCCC1CCC(c2n[nH]c(=S)n2C)CC1	13144171	GSSBHFLULCGMNG-UHFFFAOYSA-N	267.442	4.332	0	40	CIAB	
COc1ccccc1CNc1cccc(OC(C)C)c1	19737500	FBEZCAOVNHLTNO-UHFFFAOYSA-N	271.360	4.095	0	40	CIAB	
Fc1cccc(CNc2cccc(Br)c2)c1	19923345	JUIOZXPBLDNYBB-UHFFFAOYSA-N	280.140	4.200	0	40	CIAB	
Cc1cc(C)c(NC(=O)C2(c3ccc(F)cc3)CC2)c(C)c1	21695565	RDVKQWQRWCSNJW-UHFFFAOYSA-N	297.373	4.421	0	40	CIAB	
CC(C)=C[C@H]1[C@@H](C(=O)Nc2nc(C3CC3)cs2)C1(C)C	25563436	YBKPEQUDAPDWNG-AAEUAGOBSA-N	290.432	4.197	0	40	CIAB	
Clc1ccc2ncnc(NC3CCCCC3)c2c1	32905142	BUADBGGSTFYGHJ-UHFFFAOYSA-N	261.756	4.028	0	40	CIAB	
COc1ccc(/C=C\c2onc3ccccc23)cc1	34705391	CLTASHIEZGGJOV-FLIBITNWSA-N	251.285	4.007	0	40	CIAB	
O=C(O)c1c(Cl)cc(C(F)(F)F)cc1C(F)(F)F	38529727	MXHOYUZOOIMVGF-UHFFFAOYSA-N	292.562	4.076	0	40	CIAB	
Clc1ccc(OCCC2CCNCC2)c2ccccc12	42773339	ALWMELPDEWFVOM-UHFFFAOYSA-N	289.806	4.262	0	40	CIAB	
c1ccc(CN(Cc2ccco2)C2CCCC2)cc1	48276333	SCFCZRIMNYQNQJ-UHFFFAOYSA-N	255.361	4.224	0	40	CIAB	
FC(F)(F)C(Cl)(Cl)C(Cl)(Cl)Cl	71790146	GKXWTRSVUPXQMM-UHFFFAOYSA-N	270.292	4.093	0	40	CIAB	
CC(C)CN1CCC[C@@H]1c1cccnc1SC(C)C	72217544	FWNRCZVRIMEGJX-OAHLLOKOSA-N	278.465	4.375	0	40	CIAB	
CCCN1CC=C(c2nc3c(C)cc(C)cc3s2)CC1	73638461	XUMVWUPTZNPPSI-UHFFFAOYSA-N	286.444	4.412	0	40	CIAB	
CCC(=O)c1ccc(OCc2ccccc2)cc1C	83140370	OKKBSHBHUBMBNP-UHFFFAOYSA-N	254.329	4.167	0	40	CIAB	
CCOC(=O)/C=C/c1ccc(OCc2cccc(C)c2)cc1	85397239	BFYCVFKSKJXZCF-FMIVXFBMSA-N	296.366	4.150	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)C(F)(F)C(F)(F)F	95916493	HOIJXZCZORWQAE-UHFFFAOYSA-N	272.600	4.029	0	40	CIAB	
c1coc([C@H]2CCCCCN2c2nc(C3CC3)ns2)c1	97163719	ZYAGFUAWEQJBDI-GFCCVEGCSA-N	289.404	4.130	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1cc(C)ccc1C	225053178	BAXWMXMBJOXXGE-HNNXBMFYSA-N	261.409	4.250	0	40	CIAB	
C[C@]12CC[C@@H]3[C@H](C(=O)C[C@@H]4CCCC[C@@]43C)[C@H]1CCC2=O	245239448	JBPKEBAGOTVAFP-SBECISRQSA-N	288.431	4.167	0	40	CIAB	
CC(C)Sc1ccccc1C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	250577839	QGGWGIAAFNXMAX-KCQAQPDRSA-N	289.444	4.106	0	40	CIAB	
CC(C)(C)c1cccc(C(=O)COCc2ccccc2)c1	382674547	KUYKUDNFSLYRJA-UHFFFAOYSA-N	282.383	4.384	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2cccc(Cl)c2)c1	48104	BAOURLFAKBSTSZ-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccc(C(C)C)cc2)c1	237161	PUPYWYVHYKRDDX-UHFFFAOYSA-N	253.345	4.371	0	40	CIAB	
CC(=O)c1ccc(-c2ccc(Br)cc2)s1	4158724	RNENYJYSRLPCPQ-UHFFFAOYSA-N	281.174	4.380	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(F)cc1)c1ccc(C)cc1	7792429	DVLMABKTIZMYNM-MRXNPFEDSA-N	271.335	4.015	0	40	CIAB	
O=C(CNc1ccc(F)cc1)Nc1cccc2ccccc12	7971636	ZBNVVYGOWADALH-UHFFFAOYSA-N	294.329	4.030	0	40	CIAB	
CSc1ccc(Cl)c(C(=O)Nc2ccccc2O)c1	12756035	GKGBVVVGHSSHIO-UHFFFAOYSA-N	293.775	4.020	0	40	CIAB	
Cc1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1	13786869	PILOYYFBPHXPOB-UHFFFAOYSA-N	290.819	4.135	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1ccc2ncsc2c1	15317497	BLAPUKPNBUAWEM-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
Nc1ccc2nc(-c3cccc4ccccc34)oc2c1	20424028	LLXMBBXUVPNEKB-UHFFFAOYSA-N	260.296	4.230	0	40	CIAB	
CC(C)[C@H](C)N[C@H](C)c1ccccc1Br	20523203	XJAPQHHCMRESGA-WDEREUQCSA-N	270.214	4.144	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1ccc(F)c(F)c1	22561307	IMANGTANRJNPQT-UHFFFAOYSA-N	275.298	4.088	0	40	CIAB	
O=C(Nc1ccccc1)/C(=C/c1ccco1)c1ccccc1	28219547	HEHRPMXXAUNXCJ-NBVRZTHBSA-N	289.334	4.459	0	40	CIAB	
CC(C)(CC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)O	43214240	JMAUKHJHKWWQKW-UHFFFAOYSA-N	298.338	4.163	0	40	CIAB	
CC[C@H](NC(=O)Nc1cccnc1Cl)c1cccs1	49212239	VQXFLRDZISVMOB-VIFPVBQESA-N	295.795	4.069	0	40	CIAB	
Nc1nc(-c2cccc(Cl)c2)cc(-c2ccccc2F)n1	71977591	HJYGFWFETCCNRK-UHFFFAOYSA-N	299.736	4.185	0	40	CIAB	
CC(C)(C)[C@H](OC(=O)CCc1ccsc1)C(F)(F)F	89621488	FUODKZYQLJYMDW-NSHDSACASA-N	294.338	4.201	0	40	CIAB	
O=C(O)c1cc(Cl)ccc1NCc1ccccc1Cl	95948584	MHGCJUDQUOCBDK-UHFFFAOYSA-N	296.153	4.304	0	40	CIAB	
Cc1oc(-c2ccco2)nc1CSCc1ccccn1	95991012	UNEABIQADHFVCR-UHFFFAOYSA-N	286.356	4.071	0	40	CIAB	
COc1ccc([C@@H]2OC[C@H]3[C@@H](C)C=C(C)[C@H]2[C@H]3C)cc1	101261630	DDAOZVNOWMAWFG-VUFIJNBGSA-N	272.388	4.231	0	40	CIAB	
O=C(NCc1ccc2ccccc2c1)c1cccc(Cl)c1	222746257	LSQIEMKNFLEDOK-UHFFFAOYSA-N	295.769	4.423	0	40	CIAB	
C[C@@H](Cl)C(=O)c1ccc(SC(F)(F)F)cc1	382713396	IMMNIZJXZWHNFI-ZCFIWIBFSA-N	268.687	4.109	0	40	CIAB	
Cc1cccc(NC(=O)N2CC[C@@H](c3cccs3)C2)c1	825218730	QBEQQMHIVPHKPB-CYBMUJFWSA-N	286.400	4.078	0	40	CIAB	
CC(C)=CCC/C(C)=C/C[C@]12CC(=O)CC[C@H]1OC(=O)C2	1772591509	ZTEFEBRJCHCJNM-JDERRNKESA-N	290.403	4.124	0	40	CIAB	
Cc1cc(C(=O)Nc2cccc(Cl)c2)c2ccccc2n1	411499	QLHAPQUVJHYFHA-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
CSc1ncccc1C(=O)Nc1cccc2ccccc12	516024	POJJVUCZSDMDHG-UHFFFAOYSA-N	294.379	4.209	0	40	CIAB	
c1ccc(-c2csc3sc4ccccc4[n+]23)cc1	1648655	GWVPYHSGLCNRFW-UHFFFAOYSA-N	268.386	4.369	0	40	CIAB	
Cc1ccc(C(C)(C)c2ccc(C)cc2O)c(O)c1	1700184	XINVUYYYXVLBFF-UHFFFAOYSA-N	256.345	4.041	0	40	CIAB	
CC(C)=C[C@H]1Oc2ccccc2[C@@H]2O[C@@H](C)[C@H](C)[C@H]12	2116473	AMUXLNCGHIVWHK-IXDLUCPKSA-N	258.361	4.126	0	40	CIAB	
CCOC(=O)c1cnc2c(Cl)cc(C)cc2c1Cl	3118796	GMWKASSZIIRSIQ-UHFFFAOYSA-N	284.142	4.027	0	40	CIAB	
Cc1ccc(-c2cc(-c3nnco3)c3ccccc3n2)cc1	3256429	SEMAMGJDRSDTGV-UHFFFAOYSA-N	287.322	4.260	0	40	CIAB	
Cc1c(O)ccc2c1OC[C@H](c1ccc(Cl)cc1)C2	5766294	PLZKEXVBQYMDNN-CYBMUJFWSA-N	274.747	4.073	0	40	CIAB	
Cc1cc2c(cc1C)[C@@H](c1cccc(F)c1F)CC(=O)N2	6820233	YHPXCXRSVGLGON-GFCCVEGCSA-N	287.309	4.056	0	40	CIAB	
Cc1ccc(NC(=O)N[C@@H]2CCSc3ccccc32)cc1	12985475	KEMHZHRBWIBTKY-OAHLLOKOSA-N	298.411	4.354	0	40	CIAB	
CC(C)CCC[C@@H](C)NC(=O)c1cc2cc(F)ccc2[nH]1	13957090	KWCSRYMYYVAEMH-GFCCVEGCSA-N	290.382	4.252	0	40	CIAB	
CCCOc1ccc(-c2cn3cccc(C)c3n2)cc1	16806364	BHOKHHILOHNMLK-UHFFFAOYSA-N	266.344	4.099	0	40	CIAB	
Fc1cccc(/C=C\c2cnnc3ccc(F)cc23)c1	17163675	QIRNNIFPQBEHIQ-PLNGDYQASA-N	268.266	4.078	0	40	CIAB	
CCCCCOc1ccc(F)cc1Br	21008961	DODIATMKNPMFBB-UHFFFAOYSA-N	261.134	4.157	0	40	CIAB	
Cc1cc(NCc2cccs2)c2ccccc2n1	35206393	KXDIQIWLPUBZLY-UHFFFAOYSA-N	254.358	4.217	0	40	CIAB	
CCNc1nc(-c2ccc(C)c(C)c2)cc(C(F)F)n1	36614045	XREGMQHQNUJIDJ-UHFFFAOYSA-N	277.318	4.130	0	40	CIAB	
COc1ccc(F)cc1C(=O)c1c(Cl)cccc1Cl	37362393	KRAVNZPKESDJLO-UHFFFAOYSA-N	299.128	4.372	0	40	CIAB	
CN(C(=O)c1c(Cl)c2ccccc2n1C)c1ccccc1	40142962	BAASUNZCLVPJLX-UHFFFAOYSA-N	298.773	4.108	0	40	CIAB	
COc1ccc(OCc2ccc(Br)cc2)cc1	42199935	MJDXFZVYCNXONL-UHFFFAOYSA-N	293.160	4.037	0	40	CIAB	
Cc1cccc(CNC(=S)Nc2cccc(Cl)c2)c1	44385856	XBSJOXCXOYGZTO-UHFFFAOYSA-N	290.819	4.135	0	40	CIAB	
C[C@@H](NC(=O)C(C)(C)C)c1ccc(C(C)(C)C)cc1	70251040	SPGIUDJRDWDJBL-GFCCVEGCSA-N	261.409	4.207	0	40	CIAB	
CCCCN1CCCC[C@H]1c1ccc(NC2CCC2)nc1	72213863	JCERESPZOAMGGD-KRWDZBQOSA-N	287.451	4.373	0	40	CIAB	
CCCCCOc1cc(F)ccc1Br	89064059	KGEDCIJNKDLVLU-UHFFFAOYSA-N	261.134	4.157	0	40	CIAB	
Fc1ccc(C(F)(F)F)cc1OC(F)(F)Cl	95215619	YOUFEPIJBBXCPQ-UHFFFAOYSA-N	264.552	4.012	0	40	CIAB	
CCc1cccc2c1N(Cc1ncoc1C1CC1)CCC2	95458204	PEFAMHYQVCEONX-UHFFFAOYSA-N	282.387	4.067	0	40	CIAB	
COc1ccc([C@H]2OC[C@@H]3[C@@H](C)C=C(C)[C@@H]2[C@@H]3C)cc1	100491682	DDAOZVNOWMAWFG-HFQCNWJOSA-N	272.388	4.231	0	40	CIAB	
C[C@@H](NC(=O)c1csc2ccccc12)[C@@H]1C[C@@H]2CC[C@@H]1C2	101988318	QVJHCRITGRAXRL-BHPKHCPMSA-N	299.439	4.456	0	40	CIAB	
CC[C@@H](C)n1c(C=O)ccc1CCc1ccccc1	226028436	ZUKHUQLWZHBGCE-CQSZACIVSA-N	255.361	4.057	0	40	CIAB	
O=C(Nc1ccc2ccccc2n1)c1ccc(Cl)cc1	153108	CNTDXANEDWPVBB-UHFFFAOYSA-N	282.730	4.141	0	40	CIAB	
Brc1cccc(CNc2ccccc2)c1	571270	HZOHLHAAYWQJMD-UHFFFAOYSA-N	262.150	4.061	0	40	CIAB	
O=C(Sc1nc2ccccc2s1)c1ccccc1	1703850	QZEHITUMMSRETH-UHFFFAOYSA-N	271.366	4.229	0	40	CIAB	
CCOC(=O)CCC(=O)c1cccc(Oc2ccccc2)c1	2580408	YWNZYZQMPZUHDZ-UHFFFAOYSA-N	298.338	4.005	0	40	CIAB	
Cc1ccc2c(c1)[C@H]1CCOc3ccccc3[C@H]1N2	2770667	XPWNAMSYQGXGNE-PXAZEXFGSA-N	251.329	4.028	0	40	CIAB	
COc1ccc(NC(=S)N(CC(C)C)CC(C)C)cc1	3253832	BYXIHKNSDIDKEP-UHFFFAOYSA-N	294.464	4.006	0	40	CIAB	
CCOc1ccc(/C=N/c2cccc(C)c2C)cc1C(=O)O	6963939	MOLXTBRULWVERO-YBFXNURJSA-N	297.354	4.151	0	40	CIAB	
COc1cccc(-c2noc(-c3ccc(C)c(C)c3)n2)c1	7781472	IRGQYBBEZWTTLV-UHFFFAOYSA-N	280.327	4.029	0	40	CIAB	
CC(C)CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O	9236591	YYBVCWVPJXUUKD-KPKJPENVSA-N	295.791	4.032	0	40	CIAB	
CC(C)c1ccc(CCC(=O)N(C)Cc2ccccc2)cc1	10323942	NDACORGYYFEBMX-UHFFFAOYSA-N	295.426	4.401	0	40	CIAB	
O=C(O)/C=C/c1ccc(Oc2ccc(Cl)cc2)cc1	11860326	SUNFGEUEMIMDMJ-XCVCLJGOSA-N	274.703	4.230	0	40	CIAB	
Cc1cccc(-c2cc3ncnc(Cl)c3s2)c1	19797272	DOHSWXQKKKFICV-UHFFFAOYSA-N	260.749	4.320	0	40	CIAB	
CCOc1ccccc1CNc1ccc(C)c(C)c1	19920061	ATQAPWFFHMGJJR-UHFFFAOYSA-N	255.361	4.314	0	40	CIAB	
CN(C(=O)c1[nH]c2ccccc2c1Cl)c1ccccc1	40142960	ISQXGRFHWCGUTD-UHFFFAOYSA-N	284.746	4.098	0	40	CIAB	
CCCCOc1ccc(-c2nc3ccccc3[nH]2)cc1OC	41005007	XTHMMIQPSJGLAK-UHFFFAOYSA-N	296.370	4.417	0	40	CIAB	
CCN1CCC[C@@H]1c1cccnc1SC(C)(C)C	72217412	WYICOIXTCZMPKL-CYBMUJFWSA-N	264.438	4.129	0	40	CIAB	
CCCn1c2ccc([C@H](C)O)cc2c2cc([C@H](C)O)ccc21	73634186	JHOQSPYXPGCGCM-STQMWFEESA-N	297.398	4.311	0	40	CIAB	
CCOC(=O)c1cc2cc(C(F)(F)F)ccc2s1	75903350	UUJUQGFWUYSWEO-UHFFFAOYSA-N	274.263	4.097	0	40	CIAB	
CC(C)[C@H](CSC(F)(F)F)NCc1ccc(F)cc1	95918334	BCFQJKTYKUHHCJ-LBPRGKRZSA-N	295.345	4.193	0	40	CIAB	
CCOC(=O)[C@H]1C[C@H]1c1ccc(-c2ccccc2)cc1	96179484	NEDCGJPIPIYLPR-IRXDYDNUSA-N	266.340	4.020	0	40	CIAB	
ClC1=C(Cl)[C@]2(Cl)C=C[C@]1(Cl)C2(Cl)Cl	104368486	IHAXIFZOERJWDF-PHDIDXHHSA-N	298.811	4.388	0	40	CIAB	
CCCCn1c(C)c(CN)c2cc(O[C@@H](C)CC)ccc21	223757744	BAJUIJRGIMTHFK-ZDUSSCGKSA-N	288.435	4.386	0	40	CIAB	
C[C@@H]1C[C@@H](C)CN(c2c(Cl)cc(N)cc2Cl)C1	226316425	JFUGRCHOPKQXED-RKDXNWHRSA-N	273.207	4.058	0	40	CIAB	
CCC[C@@H]1CC(=O)c2ccccc2N1C(=O)OC(C)(C)C	238283570	UEVYEEHOWRCIKE-GFCCVEGCSA-N	289.375	4.183	0	40	CIAB	
Nc1ccc2c(c1)CN(c1ccccc1)c1cc(N)ccc1-2	255190262	VZBXCQREERXHEL-UHFFFAOYSA-N	287.366	4.170	0	40	CIAB	
O=C(c1cc(Cl)cc(Cl)c1Cl)C(F)F	306930426	BIGYOGONGSFQAL-UHFFFAOYSA-N	259.466	4.095	0	40	CIAB	
FC(F)(F)c1ccc(N2[C@H]3CC[C@H]2CC(=C2CC2)C3)nc1	1775975421	ATHLIHYAOCTDOT-KBPBESRZSA-N	294.320	4.322	0	40	CIAB	
O=C1C[C@H](c2ccc(F)cc2)Sc2nc3ccccc3n21	102934	DZAPSETWJSNMRG-CQSZACIVSA-N	298.342	4.053	0	40	CIAB	
COC(=O)c1cc2c(s1)-c1cc(Cl)ccc1SC2	107599	IOVNZFAPLKNBHT-UHFFFAOYSA-N	296.800	4.461	0	40	CIAB	
O=C(O)c1cc(-c2ccccc2)n2ccc3ccccc3c12	1718207	UYRPTHFKSISTQY-UHFFFAOYSA-N	287.318	4.458	0	40	CIAB	
CCC[C@@H]1O[C@](C)(Cc2ccccc2)OC[C@H]1CC	4410814	JFPREIHRWYECEH-IXDOHACOSA-N	262.393	4.187	0	40	CIAB	
CCCCOc1ccc(C(=S)N2CCCCC2)cc1	5420629	AFKKJJXTPZUORL-UHFFFAOYSA-N	277.433	4.027	0	40	CIAB	
CC(C)CNC(=O)[C@H](Sc1ccccc1)c1ccccc1	5497911	AOLCRBZPRFLUQP-QGZVFWFLSA-N	299.439	4.292	0	40	CIAB	
O=C(c1cc(C2CC2)nc2ccccc12)N1CCCCCC1	7912514	MRFHVKWWSVRLAR-UHFFFAOYSA-N	294.398	4.128	0	40	CIAB	
CC[C@@H](C)c1ccc(NC(=O)c2cc(C)n(C)c2C)cc1	8051651	UQXITLMKIBBBJN-GFCCVEGCSA-N	284.403	4.408	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)/C=C/c1ccsc1	8943458	HFYWJAWAHYPCAR-GORDUTHDSA-N	293.775	4.062	0	40	CIAB	
C[C@@H](NC(=O)[C@@H]1CCCc2ccccc21)c1cccc(F)c1	13018020	LFUDXLITDZPPOL-FZKQIMNGSA-N	297.373	4.123	0	40	CIAB	
CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(C)cc1C	13994518	YBWUOTFJCAEVOD-QGZVFWFLSA-N	297.398	4.408	0	40	CIAB	
Cc1ccsc1C(=O)Nc1nc(C(C)(C)C)cs1	14793863	NTENCWCGZLEYPO-UHFFFAOYSA-N	280.418	4.063	0	40	CIAB	
Cc1cc(C)cc(NC(=O)CCc2ccccc2F)c1	19163052	HZRMFXINMWDJHZ-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
CCCCCNC(=O)c1sc2c(N)cccc2c1Cl	20160175	DYVZWLOSAYJGLS-UHFFFAOYSA-N	296.823	4.057	0	40	CIAB	
Cc1ccc(NC(=O)c2ccccc2Cl)c2cccnc12	31091664	IQDJZKZYPPXBKW-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
Cc1c(C(=O)O)oc2cccc(OCc3ccccc3)c12	39002460	KNEMRZPIQXICQF-UHFFFAOYSA-N	282.295	4.018	0	40	CIAB	
CC(C)[C@H](C)NC(=O)Nc1ccccc1C(C)(C)C	40098117	JFQCMANAWNOCGB-LBPRGKRZSA-N	262.397	4.150	0	40	CIAB	
Fc1cccc(-c2cccc(Br)c2)c1	63148383	MTJHDXYXFHYGTO-UHFFFAOYSA-N	251.098	4.255	0	40	CIAB	
CC(C)(C)OC(=O)N1CCC[C@@H]1c1cnc2ccccc2c1	72219564	ZMDHEGAURXZOCO-MRXNPFEDSA-N	298.386	4.307	0	40	CIAB	
Cc1ccc(SCc2nnc(Nc3ccccc3)o2)cc1	80346085	UREXTLFDKKPBHY-UHFFFAOYSA-N	297.383	4.414	0	40	CIAB	
CC[C@H]1CC[C@@H](C)N1C(=O)CSCc1ccc(C)cc1	95983484	GTCIBXMYNYDPJD-ZBFHGGJFSA-N	291.460	4.018	0	40	CIAB	
Cc1ccccc1C(=O)NCc1cccc2ccccc12	222825045	QHVWUICAHOTIED-UHFFFAOYSA-N	275.351	4.078	0	40	CIAB	
Cc1cccc(O[C@H](Cc2ccc(C(C)C)cc2)C(=O)O)c1	225045061	BHUZJFOCIAPPDL-GOSISDBHSA-N	298.382	4.193	0	40	CIAB	
CCCCNCc1ccc(O[C@@H](C)CC)c(OCC)c1	225157206	PTZCKKRCOLEDNQ-AWEZNQCLSA-N	279.424	4.152	0	40	CIAB	
CCC[C@H](C(=O)O)N1c2ccc(F)cc2[C@H](C)CC1(C)C	260624858	VUPPVTXNOWSKRK-IAQYHMDHSA-N	293.382	4.171	0	40	CIAB	
CC[C@H](C(=O)c1ccc(N(C)C)cc1)c1ccccc1	575358250	MHIKSEBNCPAMQU-KRWDZBQOSA-N	267.372	4.129	0	40	CIAB	
Cc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(=CC2CC2)C3)c1	1776008526	JQICIGBXDKSLRC-ROUUACIJSA-N	281.399	4.098	0	40	CIAB	
COc1ccc(OC)c2nc3c(cc12)CCc1ccccc1-3	1395487	NZRKXRHZPFSDLL-UHFFFAOYSA-N	291.350	4.018	0	40	CIAB	
CCCCOc1ccc(NC(=O)NC2CCCCC2)cc1	3154293	XSHOZTFPASQVCI-UHFFFAOYSA-N	290.407	4.320	0	40	CIAB	
O=C(Nc1nccs1)c1ccc(Oc2ccccc2)cc1	3549662	DPTKXAGXVGUYEO-UHFFFAOYSA-N	296.351	4.188	0	40	CIAB	
Cc1ccnc(Nc2nc(-c3ccc(F)cc3)cs2)c1	6257126	UVKABEBNTQQBEW-UHFFFAOYSA-N	285.347	4.396	0	40	CIAB	
Brc1ccc(Cn2ccc3ccccc32)cc1	7099464	MELPKLYITUXQJI-UHFFFAOYSA-N	286.172	4.452	0	40	CIAB	
Cc1ccoc1C(=O)Nc1ccc2c(c1)-c1ccccc1C2	8719539	RUMNNCCKSOKOJB-UHFFFAOYSA-N	289.334	4.412	0	40	CIAB	
CCCCCCOc1c(Cl)cc(C(=O)O)cc1OC	11863023	ONMYWLNXVHPBKN-UHFFFAOYSA-N	286.755	4.006	0	40	CIAB	
Cc1ccc(CN2CCC[C@@H]2c2cc3cccnc3[nH]2)cc1	12236382	KJJWCNXTZJHTRO-GOSISDBHSA-N	291.398	4.208	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1Cc1ccc(F)cc1Cl	14216864	ZVLKFLNQKQYBHP-LLVKDONJSA-N	275.754	4.430	0	40	CIAB	
Cc1ccccc1NC(=O)N[C@H]1CCCc2ccccc21	15934216	MZAORMDVFPFOCO-KRWDZBQOSA-N	280.371	4.194	0	40	CIAB	
CCc1nc(C)cn1C(=O)Nc1ccc(Cl)c(Cl)c1	16162517	HGFPAHJQOPSAFN-UHFFFAOYSA-N	298.173	4.141	0	40	CIAB	
Cc1ccc(C(=O)Nc2c(C)cc(O)c(Cl)c2C)cc1	16779953	CHISSQVESCEKBA-UHFFFAOYSA-N	289.762	4.223	0	40	CIAB	
CCOc1ccccc1NC(=O)Nc1cc(C)cc(C)c1	17009274	YNLXVUOYMBTKMZ-UHFFFAOYSA-N	284.359	4.346	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(C)c(C)c1)c1ccc(OC)cc1	18131769	WIBAEGQCNNNZPK-SFHVURJKSA-N	297.398	4.193	0	40	CIAB	
O=C(/C=C/c1ccco1)Nc1cccc(OC2CCCC2)c1	29028198	HZIMVSXLMDEFLL-ZHACJKMWSA-N	297.354	4.253	0	40	CIAB	
Cc1sc2c(c1C)CN[C@H](c1ccccc1)c1cccn1-2	32919302	NOQXITYAKAKCBC-QGZVFWFLSA-N	294.423	4.348	0	40	CIAB	
Brc1cccc2c1ccn2Cc1ccccc1	37632568	NLHDUFSIMDYGHG-UHFFFAOYSA-N	286.172	4.452	0	40	CIAB	
Cc1ccc(OCCCn2cnc3ccccc32)cc1C	40223952	WMMKAOLGKHSJND-UHFFFAOYSA-N	280.371	4.122	0	40	CIAB	
CCCCCCc1ccc(C(=O)c2cccc(OC)n2)cc1	45028747	VEGJFPMWCHZCNW-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
CSc1ccc(NCc2nnc(-c3ccccc3)o2)cc1	48695718	HWIYVYCIAHMCJE-UHFFFAOYSA-N	297.383	4.071	0	40	CIAB	
CCCN(CC1CC1)C(=S)Nc1cccc(Cl)c1C	57434888	CRTZNKVKYZRIKL-UHFFFAOYSA-N	296.867	4.467	0	40	CIAB	
CC(C)CN1CCC[C@H]1c1ccc(SC(C)C)nc1	72217485	WGQAZXZYYLSNJB-HNNXBMFYSA-N	278.465	4.375	0	40	CIAB	
O=C(Nc1cccs1)N1CCC(c2ccsc2)CC1	75157172	JHRUWLHTXBTKLH-UHFFFAOYSA-N	292.429	4.221	0	40	CIAB	
CCc1cccc(C)c1NC(=O)Nc1cccc(OC)c1	113521123	ARGHMBPVNUKYSP-UHFFFAOYSA-N	284.359	4.210	0	40	CIAB	
CCc1ccc(NC(=O)Cc2ccc(Cl)cc2F)cc1	223078953	AREXARBWIFLQGC-UHFFFAOYSA-N	291.753	4.223	0	40	CIAB	
Cc1ccc(S[C@@H](Cc2ccccc2C)C(=O)O)cc1	225016475	SXGXLGUSKLLCBK-INIZCTEOSA-N	286.396	4.091	0	40	CIAB	
CCC(CC)NC(=O)CCc1ccc(Cl)c(Cl)c1	225339917	RIXYYRPNBQTAGJ-UHFFFAOYSA-N	288.218	4.231	0	40	CIAB	
Cc1cc(N)cc2nc(C34CC5CC(CC(C5)C3)C4)oc12	226302245	WEMHTXQICPBTAL-UHFFFAOYSA-N	282.387	4.186	0	40	CIAB	
CC[C@H](c1ccccc1)c1n[nH]c(-c2cccc(OC)c2)n1	642882601	RAHUVXLNTCCTCX-MRXNPFEDSA-N	293.370	4.022	0	40	CIAB	
c1ccc(-c2nc3ccccc3nc2N2CCCCC2)cc1	312928	MVPLPPNSAZSPQZ-UHFFFAOYSA-N	289.382	4.287	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2C)cc1C	365112	YRZUYNARHRTPHQ-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
C[C@H]1C[C@H](C)CN(C(=O)Nc2cccc3ccccc23)C1	371832	AIKGYVVYFJMZCT-KBPBESRZSA-N	282.387	4.350	0	40	CIAB	
Cc1cc(C)c(C)c(OC(=O)c2sc(Cl)nc2C)c1	385257	BSKXVCXKBWPBMD-UHFFFAOYSA-N	295.791	4.249	0	40	CIAB	
COc1ccc(-c2noc(-c3cc(C)cc(C)c3)n2)cc1	496718	MLWDOLRNWIWBDZ-UHFFFAOYSA-N	280.327	4.029	0	40	CIAB	
O=C(O)c1cc2c(c3c1CCCC3)CC[C@@H]1CCC[C@H]21	1757292	YJUYSINWQDTACO-RYUDHWBXSA-N	270.372	4.094	0	40	CIAB	
O=C(CCc1ccccc1)c1ccc(Br)cc1	2575574	AKQSTOHWSLTIIU-UHFFFAOYSA-N	289.172	4.265	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2ccc(C(C)C)cc2)o1	2708234	ABFLMFRJWHANPB-ZHACJKMWSA-N	269.344	4.363	0	40	CIAB	
C[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(F)cc1	5389413	OYNUSKUXWQSVIM-LBPRGKRZSA-N	296.345	4.124	0	40	CIAB	
CN(Cc1ccccc1Cl)C(=O)c1cc2ccccc2o1	5458575	KYMARXVLILFREU-UHFFFAOYSA-N	299.757	4.358	0	40	CIAB	
COc1cccc2c1C(=O)O[C@H]2c1cccc2ccccc12	5813399	PPYKPCGHMJNMEO-SFHVURJKSA-N	290.318	4.108	0	40	CIAB	
CCOc1ccc(CNC(C)(C)CC(C)(C)C)cc1OC	7521105	IXCYCRKXDCREQQ-UHFFFAOYSA-N	293.451	4.398	0	40	CIAB	
Cc1cc(C(C)(C)C)cc(C)c1COC(=O)c1ccncc1	7780220	MULAWWIZQMPPLY-UHFFFAOYSA-N	297.398	4.353	0	40	CIAB	
CCOc1ccc(OCC)c(NC(=O)c2ccc(C)cc2)c1	7791740	MNBXIDSNGUUATA-UHFFFAOYSA-N	299.370	4.045	0	40	CIAB	
Sc1nc(-c2ccc(Cl)cc2)nc2ccccc12	8436567	DKFARJWFOPYXTN-UHFFFAOYSA-N	272.760	4.239	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(Cl)cc2)sc1C	12930598	ZZFPPSUKKWHTAL-UHFFFAOYSA-N	265.765	4.271	0	40	CIAB	
Cc1ccc(NC(=O)C2[C@H]3CCCCCC[C@@H]23)cc1C	17991556	SIJLQUGRIRZEEC-SJPCQFCGSA-N	271.404	4.458	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1N	19385168	OABFQCPUYWWVAL-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Cc1ccc(CNc2ccc(OC(C)C)cc2)cc1	19738258	YXIUIZAVPABKSZ-UHFFFAOYSA-N	255.361	4.394	0	40	CIAB	
CCc1ccc2nc(NCc3ccccc3)sc2c1	26422494	PHCPFMYPDGRLCT-UHFFFAOYSA-N	268.385	4.471	0	40	CIAB	
Cc1ccc([C@@H](C)N(C)C(=O)C=C2CCCCC2)s1	56092595	LNEJVJWPUFQDTE-CYBMUJFWSA-N	277.433	4.466	0	40	CIAB	
CC[C@H](C)Nc1ccc([C@@H]2CCCN2CC(C)C)cn1	72213510	YMXKXDZFMYZWNM-HOCLYGCPSA-N	275.440	4.085	0	40	CIAB	
Fc1cc(OC(Cl)(Cl)Cl)cc(F)c1Cl	95215428	LNLWIUWMTWZPDK-UHFFFAOYSA-N	281.900	4.325	0	40	CIAB	
CC(C)Oc1cc(OC(F)(F)F)ccc1Br	95915363	XAEPSYHDLVSJID-UHFFFAOYSA-N	299.086	4.135	0	40	CIAB	
CC[C@H](C)Oc1ccc(Br)cc1Cl	95915387	LBQFUISGHFVUSZ-ZETCQYMHSA-N	263.562	4.280	0	40	CIAB	
CCc1ccccc1C(=O)c1ccc(SC)cc1	95916887	ZOMSBXOZGHTUIM-UHFFFAOYSA-N	256.370	4.202	0	40	CIAB	
CCOc1ccc([C@H]2COc3ccccc3N2)cc1Cl	96531144	YHKGRKGZSAGSRB-CQSZACIVSA-N	289.762	4.284	0	40	CIAB	
O=C(O)c1ccc2c(ccn2Cc2ccccc2Cl)c1	108253309	OYFBDJYWQDOOPW-UHFFFAOYSA-N	285.730	4.041	0	40	CIAB	
CC[C@@H](C(=O)O)N1c2ccc(Cl)cc2[C@@H](C)CC1(C)C	223197940	SSEAPYNEHUXCBE-GWCFXTLKSA-N	295.810	4.295	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(OC)c(C)c1)c1ccc(C)cc1	224715311	ZIFBQBVEBCIPQD-KRWDZBQOSA-N	297.398	4.193	0	40	CIAB	
CCC[C@H](C(=O)O)N1c2cc(C)ccc2[C@H](C)CC1(C)C	260619483	NBRLPKARUPJNFD-UKRRQHHQSA-N	289.419	4.341	0	40	CIAB	
COC(=O)c1ccc(OCc2ccccc2)c2ccccc12	725343418	ZLTZIAHBSDMWJS-UHFFFAOYSA-N	292.334	4.205	0	40	CIAB	
O=C(c1ccc(Cl)cc1Cl)n1cnc2ccccc21	176155	ZNHGFTFTCGPOKM-UHFFFAOYSA-N	291.137	4.032	0	40	CIAB	in-vitro
Cc1cccc(C)c1NC(=O)Cc1c(F)cccc1Cl	367285	VKVBSYRLTIDFIW-UHFFFAOYSA-N	291.753	4.277	0	40	CIAB	
Cc1ccc(NP(=O)(OC(C)C)OC(C)C)cc1	1815530	RVPGWPITAKDZLL-UHFFFAOYSA-N	271.297	4.365	0	40	CIAB	
Cc1nc2ccccc2nc1SCc1ccc(F)cc1	2710316	JVMUDDLDZGTRKO-UHFFFAOYSA-N	284.359	4.370	0	40	CIAB	
CCC(=O)c1ccc(Oc2ncnc3sccc23)cc1	3340841	IVBVAZDVQQKNES-UHFFFAOYSA-N	284.340	4.076	0	40	CIAB	
c1ccc(CO[C@@H](CN2CCCCC2)c2ccccc2)cc1	6580219	UKXKDNNCANFLIW-FQEVSTJZSA-N	295.426	4.430	0	40	CIAB	
CCC[C@H](C)NC(=O)CCc1ccc(C(C)C)cc1	10331047	BVTZMEBZODWXIR-AWEZNQCLSA-N	261.409	4.047	0	40	CIAB	
Cc1cccc2c1N(C(=O)c1ccoc1C)[C@@H](C)C[C@H]2C	12462980	YAQAKPMXLCMZFD-OLZOCXBDSA-N	283.371	4.439	0	40	CIAB	
Nc1ccc(-c2cccc(C(F)(F)F)c2)cc1F	16946018	QDFDOVRLUBICII-UHFFFAOYSA-N	255.214	4.094	0	40	CIAB	in-vitro
Cc1ccc(NCCOc2ccc(Cl)c(C)c2)cc1	19737822	HJGPMDYMSCXVFH-UHFFFAOYSA-N	275.779	4.448	0	40	CIAB	
O=C(c1ccccc1Cl)N1CCC[C@@H]1c1ccccc1	25973386	QCPJDKXSSGKCKD-MRXNPFEDSA-N	285.774	4.317	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)N1CC[C@@H]2CCCC[C@@H]2C1	40103549	HFRPPRRJPPEQBO-UONOGXRCSA-N	290.382	4.178	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)c2ccccc2SC)cc1	42161496	ZAFFFFKWEMBAPM-CYBMUJFWSA-N	299.439	4.462	0	40	CIAB	
CC(C)c1nc(COc2ccc3ncccc3c2)cs1	65205819	DNRDTSGGEHRPPT-UHFFFAOYSA-N	284.384	4.394	0	40	CIAB	
C[C@@H]1CCC[C@H](NC(=O)c2ccccc2C(F)(F)F)[C@@H]1C	69666113	MQDUYTBGLOLFSA-GYSYKLTISA-N	299.336	4.260	0	40	CIAB	
C[C@@H]1CCCN(C(=O)c2cc(-c3cccs3)cs2)C1	72243219	OLTAYMJRKXMKPN-LLVKDONJSA-N	291.441	4.349	0	40	CIAB	
COc1cc(C)c(C(=O)NC2CCCCC2)cc1C(C)C	75911737	MYMBEADIWJAJGR-UHFFFAOYSA-N	289.419	4.190	0	40	CIAB	
CC[C@H](C)Oc1ccc(Cl)cc1Br	95915384	GIZGUAHXUCFFOL-ZETCQYMHSA-N	263.562	4.280	0	40	CIAB	
C/C(=C\C(=O)N(Cc1ccco1)c1ccccc1)C1CC1	98055040	RHIOJEKXJYVRSL-WYMLVPIESA-N	281.355	4.169	0	40	CIAB	
CC(C)=C[C@@H]1Oc2ccccc2[C@@H]2O[C@@H](C)[C@H](C)[C@H]12	102805743	AMUXLNCGHIVWHK-XBJNOIPFSA-N	258.361	4.126	0	40	CIAB	
ClC1(c2ccc(Br)cc2)[C@@H]2C=C[C@H]1CC2	104127309	MZKPEXHKEHQBHZ-HWYHXSKPSA-N	283.596	4.479	0	40	CIAB	
COc1ccc([C@H](O)c2c(C)ccc3ccccc23)cc1	160998325	KMUXKTLXWAWDEM-IBGZPJMESA-N	278.351	4.239	0	40	CIAB	
CC[C@@H](NC(=O)Cc1cccs1)c1ccc(C)c(C)c1	225161478	MMLLDMINMAGHMB-MRXNPFEDSA-N	287.428	4.175	0	40	CIAB	
CC[C@@H](NC(=O)Cc1ccc(C)cc1C)c1ccccc1C	225821249	HZTYJSQJMYANFC-LJQANCHMSA-N	295.426	4.422	0	40	CIAB	
O=C(CSCc1ccccc1Cl)Nc1ccccc1	36130	SSSDLYJFAAPFHR-UHFFFAOYSA-N	291.803	4.212	0	40	CIAB	
CCOc1ccc(C(=O)c2ccc(C)cc2)cc1OCC	54798	APJXGMDIPBKHTG-UHFFFAOYSA-N	284.355	4.023	0	40	CIAB	
CSc1cccc(NC(=O)c2ccc(C)c(C)c2)c1	365063	XVAHIJNDXYJCFE-UHFFFAOYSA-N	271.385	4.278	0	40	CIAB	
CCO[C@H]1C=C(c2ccc(F)cc2)Oc2ccccc21	521375	AGVDGALRKZCSRU-KRWDZBQOSA-N	270.303	4.337	0	40	CIAB	
CC(=O)[C@@H]1c2ccccc2N[C@@H]1c1c[nH]c2ccccc12	1274759	CWTKAIWHNYAQGF-QZTJIDSGSA-N	276.339	4.007	0	40	CIAB	
Fc1cccc(F)c1[C@H]1SCc2nc3ccccc3n21	1618194	AMLBAOPYPUXEQF-OAHLLOKOSA-N	288.322	4.108	0	40	CIAB	
c1ccc2c(c1)Cc1ccccc1N2CCN1CCCCC1	1865339	VZNQLPACHUNKDL-UHFFFAOYSA-N	292.426	4.215	0	40	CIAB	
CCc1cc(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3	2128614	MOQCGYZMQBOMLS-UHFFFAOYSA-N	298.382	4.383	0	40	CIAB	biogenic
CC[C@@H]1CCCCN1C(=O)CSc1ccc(Cl)cc1	3237456	MMNLRQADZIGGDE-CYBMUJFWSA-N	297.851	4.223	0	40	CIAB	
COc1cccc(CC(=O)Nc2c(C)cccc2C(C)C)c1	3592107	LHMLMRMUTWHTHB-UHFFFAOYSA-N	297.398	4.308	0	40	CIAB	
COc1ccc([C@@H]2OC[C@@H]3[C@@H](C)C=C(C)[C@H]2[C@@H]3C)cc1	4027149	DDAOZVNOWMAWFG-YXCVBLAPSA-N	272.388	4.231	0	40	CIAB	biogenic
c1ccc(CN2CCC[C@H](c3ccccc3)C2)cc1	4122125	QMADAVRWWKURQT-SFHVURJKSA-N	251.373	4.066	0	40	CIAB	
Fc1ccc(CNCc2cccc(Cl)c2Cl)cc1	4657672	SUHROPKLUZTVNA-UHFFFAOYSA-N	284.161	4.422	0	40	CIAB	
Cc1ccccc1OCC(=O)Nc1c(C)cccc1C(C)C	5756291	QSKLTXPLQJGIJL-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
CSc1cccc(NC(=S)Nc2ccccc2F)c1	5940102	DKGGXTLEXAUJHD-UHFFFAOYSA-N	292.404	4.357	0	40	CIAB	
O=C(O)C[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1	6645469	GTFOWFUSHXHRHF-CQSZACIVSA-N	278.710	4.086	0	40	CIAB	
O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CC=CCC1	7654576	FLJSTVLOAVQLGF-SNVBAGLBSA-N	269.266	4.000	0	40	CIAB	
O=C(NC1CCCCCC1)c1cc2c(s1)CCCC2	8988363	OLMKRPDOLPSVLU-UHFFFAOYSA-N	277.433	4.080	0	40	CIAB	
O=C(Nc1cccc2cccnc12)c1ccc(Cl)s1	9314160	HQZGWMIRTAINTH-UHFFFAOYSA-N	288.759	4.202	0	40	CIAB	
Cc1c2c(cc3c4c(c(=O)oc13)CCCC4)C=CC(C)(C)O2	12891464	SQFDORUAOMRGJP-UHFFFAOYSA-N	296.366	4.164	0	40	CIAB	biogenic
Cc1occc1C(=O)N[C@@H](CC(C)C)c1ccccc1	13005587	AWHSZVFWTBTMSJ-INIZCTEOSA-N	271.360	4.105	0	40	CIAB	
CCOc1ccc(C(=O)Nc2ccccc2OCC)cc1C	13582330	GJCCPXSBCVOIIV-UHFFFAOYSA-N	299.370	4.045	0	40	CIAB	
CCC(=O)Nc1cccc(Oc2ccc(C)c(C)c2)c1	13843344	DJNROXOGKQUIME-UHFFFAOYSA-N	269.344	4.444	0	40	CIAB	
CC(C)(c1ccccc1)c1ccc(OC2CCNCC2)cc1	14631933	UKTUSGFDWAIGEX-UHFFFAOYSA-N	295.426	4.143	0	40	CIAB	in-vitro
CCOc1ccc(NC(=O)NC2CCCCCCC2)cc1	15934153	SWGZCRBXDYUGFP-UHFFFAOYSA-N	290.407	4.320	0	40	CIAB	
CC(=O)N(C)c1ccc(/C=C2/C=Cc3ccccc32)cc1	17418486	UZVJZFXQATXAHK-LGMDPLHJSA-N	275.351	4.237	0	40	CIAB	
CSc1ccccc1C(=O)N[C@@H](C)c1ccc(C)cc1	20110856	CMQGDMGASNCTGY-ZDUSSCGKSA-N	285.412	4.208	0	40	CIAB	
Fc1ccc(CNc2ccc(F)c(Cl)c2)cc1F	20361083	VFTWCBGCQRSQOR-UHFFFAOYSA-N	271.669	4.369	0	40	CIAB	
Cc1ccc(SCC(=O)N[C@H](C)c2ccc(C)cc2)cc1	20458435	QWOOKGQJJANYKD-OAHLLOKOSA-N	299.439	4.273	0	40	CIAB	
CSc1cccc(NC(=O)c2ccc(Cl)cc2O)c1	21798681	JSBQNBPCSDOZKB-UHFFFAOYSA-N	293.775	4.020	0	40	CIAB	
CC(=O)c1cnc(Nc2ccccc2C(F)(F)F)s1	29753677	ILPURAMKHTWBTP-UHFFFAOYSA-N	286.278	4.108	0	40	CIAB	
CC(=O)Nc1cc(NCc2ccccc2Cl)ccc1F	32909098	CPVFWJRONHZNJO-UHFFFAOYSA-N	292.741	4.050	0	40	CIAB	
O[C@H](c1ccc(Oc2ccccc2)cc1)C(F)(F)F	34524027	NNULRJTXYWIUCM-CYBMUJFWSA-N	268.234	4.075	0	40	CIAB	
CCOc1ccc([C@H](O)c2ccc(Cl)c(Cl)c2)cc1	40244469	SJJJTXKMMIACFW-HNNXBMFYSA-N	297.181	4.474	0	40	CIAB	
Cc1ccc2[nH]c(C(=O)Nc3ccc(F)cc3F)cc2c1	44295614	OCNZFTXXDVNBNF-UHFFFAOYSA-N	286.281	4.007	0	40	CIAB	
CCOC(=O)[C@H](Sc1ccc(F)cc1)c1ccccc1	58817873	PKMPJEXYOCOVDZ-OAHLLOKOSA-N	290.359	4.222	0	40	CIAB	
c1ccc2oc(CNc3ncnc4ccsc34)cc2c1	76799501	XMYCVKCAYMWYBX-UHFFFAOYSA-N	281.340	4.050	0	40	CIAB	
CSc1ccc(C(=O)c2ccc(F)c(C)c2)cc1	89064296	CLPKDEVDSMHYIC-UHFFFAOYSA-N	260.333	4.087	0	40	CIAB	
COc1cccc([C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1O	100059772	YPUMYHHWYPOEPH-CJBNDPTMSA-N	260.377	4.331	0	40	CIAB	biogenic
CC[C@H]1c2ccsc2CCN1C(=O)[C@H]1C[C@H]2CC[C@H]1C2	108992761	CQCFPEJJKKSYMM-JURCDPSOSA-N	289.444	4.020	0	40	CIAB	
C[C@@]12CCC[C@H]1[C@@H]1CC(=O)[C@H]3CC(=O)CC[C@]3(C)[C@H]1CC2	118924104	GNWJTKAFPYSBEZ-IJPPCXMXSA-N	288.431	4.167	0	40	CIAB	
COc1ccc2c(c1)c(C(=O)O)c(C)n2C1CCCCC1	501735	BPMZOSFCQREIRL-UHFFFAOYSA-N	287.359	4.162	0	40	CIAB	
COc1ccc2c(c1)[C@H](c1ccc3ccccc3c1)OC2=O	1620790	WPUMEKSWZLTUCJ-SFHVURJKSA-N	290.318	4.108	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1ccccc1Cl	1750483	YEVNNKOCSKIAHK-GFCCVEGCSA-N	267.800	4.286	0	40	CIAB	
Cc1cc(C)c(C(=O)Oc2ccc(Cl)cc2)c(C)c1	4652780	KGJMTLDULCHNFS-UHFFFAOYSA-N	274.747	4.484	0	40	CIAB	
Cc1ccccc1SCC(=O)NC[C@H](C)c1ccccc1	8168498	OVVDCCHZTLUGJX-HNNXBMFYSA-N	299.439	4.007	0	40	CIAB	
COc1ccccc1NC(=O)N[C@@H](C)c1ccc(C)cc1C	8369791	DOWGBANSCHVYHN-AWEZNQCLSA-N	298.386	4.195	0	40	CIAB	
CC1CCC(N(C)C(=O)CCc2c[nH]c3ccccc23)CC1	12905421	ABLSPRRMMAMEHA-UHFFFAOYSA-N	298.430	4.138	0	40	CIAB	
O=C(NCc1ccsc1)c1ccc(-c2ccccc2)cc1	13698146	XZGCHWKKOLTOKU-UHFFFAOYSA-N	293.391	4.345	0	40	CIAB	
Fc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1F	13787509	BEPPATUOITUFPD-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
CCc1ccc(O[C@@H](C)c2nc3ccc(F)cc3[nH]2)cc1	16903985	AQNWQJARWAKQIV-NSHDSACASA-N	284.334	4.404	0	40	CIAB	
O=C(C[C@H]1C=CCC1)Nc1nc2ccc(Cl)cc2s1	19681502	KWJJEFGHTZLSLJ-VIFPVBQESA-N	292.791	4.245	0	40	CIAB	
Cc1ccc([C@@H]2CC(=O)N(c3ccccc3)C(=N)S2)cc1	28296499	OFKUGOLETWORGS-HNNXBMFYSA-N	296.395	4.141	0	40	CIAB	
Clc1ccc(-c2csc(Br)n2)cc1	32500067	QBRGRSYZRUCWNH-UHFFFAOYSA-N	274.570	4.226	0	40	CIAB	
O=C(c1cccc(Cl)c1)N1CCC[C@H]1c1ccsc1	36397230	WLWFUDMHPNLSJJ-AWEZNQCLSA-N	291.803	4.379	0	40	CIAB	
CC(C)C(=O)Nc1ccccc1Sc1ccccc1	37099244	DCKKUWOJJBPKPV-UHFFFAOYSA-N	271.385	4.432	0	40	CIAB	
COc1cccc(-c2cn3cc(Cl)cc(Cl)c3n2)c1	40980469	BZYKHAHHVXIUSR-UHFFFAOYSA-N	293.153	4.317	0	40	CIAB	
Cc1ccc(C[S@@](=O)Cc2ccc(Cl)cc2)cc1	58131407	STTDSFVZDSWVHJ-SFHVURJKSA-N	278.804	4.097	0	40	CIAB	
C[C@H](CC(C)(C)c1ccccc1)NC(=O)C1CCCC1	70767654	QLZOTTRCKUWQAI-CQSZACIVSA-N	273.420	4.049	0	40	CIAB	
Cc1cc(SC(C)(C)C)cnc1Br	72221928	XDMUMGJYNQYKMR-UHFFFAOYSA-N	260.200	4.043	0	40	CIAB	
Cc1cc(C)c2nccc(Nc3ccc(C(=O)O)cc3)c2c1	78401422	HLXXIJVJFQPIDA-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(C)c(Cl)c2)cc1F	95916397	AUVSKNUPPMQLGW-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
Cc1cccc(NC2CCN([C@H](C)c3ccccn3)CC2)c1	97012433	XOWREDIQQUVMQR-MRXNPFEDSA-N	295.430	4.028	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1	222900422	MLDIKNHIMNDLDL-OAHLLOKOSA-N	293.410	4.365	0	40	CIAB	
Cc1cc2c(cc1C(=O)O)[C@@H](C)CC(C)(C)N2C(C)C	223777691	UCACQQPZTYZZLO-LBPRGKRZSA-N	275.392	4.194	0	40	CIAB	
Oc1c2cc(Cl)ccc2nc(=S)n1-c1ccccc1	253496836	NUWIDRATTJYIIC-UHFFFAOYSA-N	288.759	4.114	0	40	CIAB	
CC(C)(C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl	49894	OJWMMXDENUPGEU-UHFFFAOYSA-N	279.689	4.343	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2)cc1C	370845	STDAYMWTRUBVTN-ZDUSSCGKSA-N	287.790	4.448	0	40	CIAB	
COc1ccccc1C(=O)CCc1cc(C)cc(C)c1	2517683	WLDJERLVAIUDBW-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)c1ccccc1)C2	2558656	FLOISDYCXINJOB-GRDNDAEWSA-N	258.361	4.058	0	40	CIAB	
O=C(O)CCCC(=O)NC1CCCCCCCCCCC1	4679704	XHNCCUZHTYMIEZ-UHFFFAOYSA-N	297.439	4.031	0	40	CIAB	
O=C(c1ccc(Cl)cc1)[C@H]1N=NC[C@@H]1c1ccccc1	4726261	OFFITTOITABXEU-CABCVRRESA-N	284.746	4.141	0	40	CIAB	
Cc1ccc(/C=C(\CC(=O)O)c2nc3ccccc3s2)o1	4948463	CWKXKZKDTUDCGW-DHZHZOJOSA-N	299.351	4.213	0	40	CIAB	
O=C(Cc1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1	6393113	NGEFVPWCZYTAHI-UHFFFAOYSA-N	297.251	4.026	0	40	CIAB	
O=C(Cc1cccc(F)c1)Nc1ccc(Cl)c(Cl)c1	7651650	YZJWMWJEJFQWKL-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
CC(C)(C)c1ccc(CCC(=O)NC2CCCCC2)cc1	10364389	VRPJXHDXBVVCBG-UHFFFAOYSA-N	287.447	4.366	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2ccc(-n3cccc3)cc2)c1	12558219	MPPYJJNGXZKIBQ-UHFFFAOYSA-N	290.366	4.346	0	40	CIAB	
CC1=C[C@H](C)[C@@](C)([C@H]2O[C@H](C)CC(C)(C)O2)CC1	12658380	SCSBONVORAHFCA-FQLMCAECSA-N	252.398	4.299	0	40	CIAB	
Cc1cc(C)cc(NC(=O)CCSc2ccccc2)c1	15591608	DAQDUQOMPUUHIP-UHFFFAOYSA-N	285.412	4.424	0	40	CIAB	
c1ccc([C@@H]2Nc3ccccc3[C@@H]3OCCC[C@@H]23)cc1	16957955	NNBCJSIAXXSBNX-SZMVWBNQSA-N	265.356	4.321	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(C)c(F)c2)c(F)c1	18919695	HQVRLBKIRHUNGY-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
O=C(O)c1c(Cl)cccc1Oc1ccccc1Cl	20080724	FLNREEXVEZVVFC-UHFFFAOYSA-N	283.110	4.484	0	40	CIAB	
COc1cc2ccccc2cc1C(=O)N1CCCC(C)(C)C1	20451037	SOMUUGUAMYAFMI-UHFFFAOYSA-N	297.398	4.111	0	40	CIAB	
CC(C)CCNC(=O)c1ccc(-c2ccc(F)cc2)s1	21896504	BSIKCBMDSILUAM-UHFFFAOYSA-N	291.391	4.330	0	40	CIAB	
CCNCc1cc(F)ccc1Oc1ccc(Cl)cc1	37237669	JFULNHFAXTUTFZ-UHFFFAOYSA-N	279.742	4.381	0	40	CIAB	
Clc1cc(Cl)c(OC[C@H]2CCCNC2)cc1Cl	42776166	CVPBHJAHSAILSB-QMMMGPOBSA-N	294.609	4.025	0	40	CIAB	
Cc1cccc(CCC(=O)c2cccc(C)c2C)c1	43211960	PVMVQPJCLNVZQC-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Cc1ccc(C[S@@](=O)Cc2c(F)cccc2Cl)cc1	58168097	OBNODEASZOENNQ-IBGZPJMESA-N	296.794	4.236	0	40	CIAB	
CCc1ccc2nccc(Nc3cccc(C(=O)O)c3)c2c1	62719698	HBJKLHVXWKQLGH-UHFFFAOYSA-N	292.338	4.239	0	40	CIAB	
C[C@H](NC(=O)C(C)(C)C)c1ccc(C(C)(C)C)cc1	70251039	SPGIUDJRDWDJBL-LBPRGKRZSA-N	261.409	4.207	0	40	CIAB	
C[C@@H](SCC(=O)N(C)c1ccccc1)c1ccccc1	72538233	ZZEVKVVYSOPNAU-CQSZACIVSA-N	285.412	4.144	0	40	CIAB	
c1ccc([C@@H]2CSCCN2c2nc3ccccc3o2)cc1	75103413	CPVJKQXULHDSAR-HNNXBMFYSA-N	296.395	4.122	0	40	CIAB	
C[C@H](Sc1cccc[n+]1[O-])c1ccc(C(F)(F)F)cc1	78480783	GXNVYIKEJIKMDN-JTQLQIEISA-N	299.317	4.192	0	40	CIAB	
CCCCN(Cc1csc(CC)n1)[C@@H](C)CC	95349903	JTKXOQFHSQDTCS-LBPRGKRZSA-N	254.443	4.106	0	40	CIAB	
CC[C@@H](N[C@H]1CCCc2ccccc21)c1ccncc1	95968450	IAONISVWSSXNQU-MSOLQXFVSA-N	266.388	4.200	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)[C@H](C)c1ccccc1	96026216	QTVCJRRTKPECMA-CABCVRRESA-N	261.409	4.123	0	40	CIAB	
O=C(Cc1cccs1)c1ccc(F)cc1C(F)(F)F	394720803	LBZZOHTXUTZOPN-UHFFFAOYSA-N	288.265	4.331	0	40	CIAB	
O=C(c1cc(C(F)(F)F)ccc1C(F)(F)F)C1CC1	575360509	HWGLJEFKCIDOKU-UHFFFAOYSA-N	282.183	4.317	0	40	CIAB	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CC(=O)C[C@H]12	2049238334	HPGVUTVMDZKEBU-BILXYDKESA-N	288.431	4.167	0	40	CIAB	
CCOC(=O)c1cc(-c2cccs2)nc2ccccc12	69773	KNLJZBPYAXOBDY-UHFFFAOYSA-N	283.352	4.140	0	40	CIAB	
CCC[C@H](C)NC(=O)C1c2ccccc2Oc2ccccc21	77214	XMWZVFANUYGTIV-ZDUSSCGKSA-N	295.382	4.229	0	40	CIAB	
CC(=O)c1c(-c2ccc(Cl)cc2Cl)noc1C	124001	NPCSVHWOVWPJOV-UHFFFAOYSA-N	270.115	4.159	0	40	CIAB	
O[C@]12OC3=C(CCCC3)C[C@@H]1CCCCN2c1ccccc1	517681	JPFRCXJLWIEGIT-LPHOPBHVSA-N	299.414	4.188	0	40	CIAB	biogenic
CC(C)c1cccc(C(C)C)c1OCCCN(C)C	1734047	CTURBXDYKUIGNT-UHFFFAOYSA-N	263.425	4.264	0	40	CIAB	
COc1ccc2c(c1)CSC(c1ccccc1)=C2	1743773	RMWJNRHJBAATNI-UHFFFAOYSA-N	254.354	4.440	0	40	CIAB	
c1ccc2c(c1)CCN(C1=Nc3cccc4cccc1c34)C2	3205689	BJCHQZQRIBAABW-UHFFFAOYSA-N	284.362	4.290	0	40	CIAB	
CCOc1ccc(Nc2ccc(Cl)cc2C=O)cc1	8732615	UXIGNILVFCHCJI-UHFFFAOYSA-N	275.735	4.295	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc3c(c2)-c2ccccc2C3)o1	8918893	VOQQSNAEECVQNS-UHFFFAOYSA-N	289.334	4.412	0	40	CIAB	
Cc1cccc(CCCNC(=O)c2ccc(Cl)cc2)c1	10110601	JKKCFYFFCNIMBC-UHFFFAOYSA-N	287.790	4.011	0	40	CIAB	
Cc1ccc(C(=O)NCC2(c3ccccc3)CCC2)cc1C	11193621	VEPNREAMCSIJHQ-UHFFFAOYSA-N	293.410	4.155	0	40	CIAB	
CN(Cc1ccccc1)C(=O)C1(c2cccs2)CCCC1	12157413	YKULLPBUCQFXPL-UHFFFAOYSA-N	299.439	4.219	0	40	CIAB	
CSc1cccc(NC(=O)[C@H]2CCCc3ccccc32)c1	12853518	VELOHQVETVYAMR-KRWDZBQOSA-N	297.423	4.467	0	40	CIAB	
C[C@@]12C=CC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@@H]1CC2	15204482	CRMOMCHYBNOFIV-MHORFTMASA-N	254.373	4.414	0	40	CIAB	in-vitro
Cc1cc(Cl)ccc1OCCNc1ccccc1F	19738021	DSFMHQJJCBHCML-UHFFFAOYSA-N	279.742	4.278	0	40	CIAB	
CNCc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1	20158610	OJAOVPJEOVWPQU-UHFFFAOYSA-N	289.684	4.338	0	40	CIAB	
CCOc1ccccc1CN[C@@H]1CCCc2ccccc21	21506892	SVNUISLMAAAZMS-GOSISDBHSA-N	281.399	4.253	0	40	CIAB	
O=C(CC1CCCCC1)Nc1cnc2ccccc2c1	23074460	ZWJHEQRENLAALC-UHFFFAOYSA-N	268.360	4.144	0	40	CIAB	
CC[C@@H](C)C(=O)Nc1cccc(C2SCCS2)c1	28441005	LYOYAZOREGJUFP-SNVBAGLBSA-N	281.446	4.150	0	40	CIAB	
Clc1cccc(-c2csc(Br)n2)c1	40448739	LLHCTYWLNQYQSQ-UHFFFAOYSA-N	274.570	4.226	0	40	CIAB	
Fc1ccc(-c2nc(C(F)(F)F)ccc2F)cc1	47204593	WEPILOSQYWMNFK-UHFFFAOYSA-N	259.177	4.046	0	40	CIAB	
Clc1ccc2cc(Br)cc(Cl)c2n1	70055102	GZCGEVDIEHZSDF-UHFFFAOYSA-N	276.948	4.304	0	40	CIAB	in-vitro
Cc1cccc2ncnc(N(C)[C@@H]3CCc4ccccc43)c12	72307804	LTRLZOFZJPNLAR-QGZVFWFLSA-N	289.382	4.062	0	40	CIAB	
c1ccc(COc2ccc(-c3ccncc3)cc2)cc1	82046854	JCQIAAIJMJAXCT-UHFFFAOYSA-N	261.324	4.328	0	40	CIAB	
Cc1cc(C(=O)Cc2cccs2)ccc1Cl	132165015	JKAXNNPLCKAWTG-UHFFFAOYSA-N	250.750	4.135	0	40	CIAB	
CCC[C@@H](C(=O)O)N1c2ccc(F)cc2C(C)=CC1(C)C	223215637	KPZGGJZESVTZCU-HNNXBMFYSA-N	291.366	4.081	0	40	CIAB	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	120294	AEMFNILZOJDQLW-CFRSGVNKSA-N	286.415	4.087	0	40	CIAB	biogenic
Cc1cc(C)c2c(c1)-c1cc(C)nn1[C@@H](c1ccco1)N2	818045	AENQDXJOFNAHPA-KRWDZBQOSA-N	279.343	4.041	0	40	CIAB	
COc1ccc2nc(-c3ccccc3)cc(C(C)=O)c2c1	1709178	QFXFVSPKXKQCCQ-UHFFFAOYSA-N	277.323	4.113	0	40	CIAB	
CCCCc1nc2ccccc2c(=O)n1-c1ccccc1C	2317523	RFFNJABBNCMLQN-UHFFFAOYSA-N	292.382	4.037	0	40	CIAB	
N#CN(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1	3189966	FIWQZCWCWXMYJB-UHFFFAOYSA-N	291.181	4.477	0	40	CIAB	
CCOc1ccccc1C(=O)Nc1ccc(Cl)cc1C	3426507	XEJQAXFIQDPDHP-UHFFFAOYSA-N	289.762	4.299	0	40	CIAB	
C[C@@]12CCC(=O)C[C@H]1CCC1=C2CC[C@@]2(C)C(=O)CC[C@H]12	3843531	MGIJCNIGYBGBEU-GWMUQRIZSA-N	286.415	4.232	0	40	CIAB	
Cc1cc(O)cc2c1[C@H]1CC[C@@]3(C)C(=O)CC[C@@H]3[C@@H]1CC2	4758895	AIBFRTWVQFOKIS-YYAJDYIMSA-N	284.399	4.126	0	40	CIAB	
O=C(Nc1nc2ccccc2s1)[C@H]1C[C@@H]1c1ccccc1	5604379	DJXHMSNLKGRPGT-OLZOCXBDSA-N	294.379	4.039	0	40	CIAB	
CNCc1cccc(OCc2ccc(Cl)cc2Cl)c1	5910034	VKXAOTOGZYLPBH-UHFFFAOYSA-N	296.197	4.292	0	40	CIAB	
O=C(O)C[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1	6645468	GTFOWFUSHXHRHF-AWEZNQCLSA-N	278.710	4.086	0	40	CIAB	
Cc1ccc(NC(=S)NCCC2=CCCCC2)cc1F	7376787	CHWMKQDXXUSCER-UHFFFAOYSA-N	292.423	4.311	0	40	CIAB	
CC(C)c1cc(C(=O)Nc2nccs2)c2ccccc2n1	8394875	NNOIDKCSJRMDPL-UHFFFAOYSA-N	297.383	4.067	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2c(F)cccc2Cl)cc1	13327867	AJMZWLCZVMXUFL-NSHDSACASA-N	291.753	4.279	0	40	CIAB	
CCc1cccc(C)c1NC(=S)Nc1ccccc1	13788948	ZYCOQAROWCHFMC-UHFFFAOYSA-N	270.401	4.366	0	40	CIAB	
CCC[C@H](C)NC(=S)Nc1ccc(C)c(Cl)c1	13821493	LRKOSKZWUZHOQZ-JTQLQIEISA-N	270.829	4.123	0	40	CIAB	
O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CC=CCC1	15655070	HCBLVTHDGRIVFH-GOSISDBHSA-N	291.394	4.249	0	40	CIAB	
CCOc1ccccc1NC(=O)Nc1ccc2c(c1)CCC2	15952168	FOLFKQXOHAIUBH-UHFFFAOYSA-N	296.370	4.218	0	40	CIAB	
CCC[C@H](NC(=O)Nc1ccccc1OC)c1ccccc1	18181337	PSCIMKBJBVMDDR-HNNXBMFYSA-N	298.386	4.358	0	40	CIAB	
Cc1cc(C)c([C@H](C)NC(=O)c2ccc(F)cc2)cc1C	22538026	HLLRBGNWWPXLJZ-AWEZNQCLSA-N	285.362	4.242	0	40	CIAB	
CC(C)c1ccc(C(=O)COc2ccccc2)cc1	35183926	MMZYOZUVTIJKRS-UHFFFAOYSA-N	254.329	4.072	0	40	CIAB	
CC(C)c1cc(Cl)ccc1OCCC1CCNCC1	42770906	XHZWIYWVFAORNZ-UHFFFAOYSA-N	281.827	4.232	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)N[C@@H](C)c1ccccc1C	43421499	UGRDTZNRQKYBEW-ZDUSSCGKSA-N	286.350	4.325	0	40	CIAB	
CCCCNC(=S)Nc1ccc(OC2CCCC2)cc1	44665495	DYZJJQWVKJTOOX-UHFFFAOYSA-N	292.448	4.095	0	40	CIAB	
Fc1ccc(-c2cc(C(F)(F)F)cnc2F)cc1	47204596	VLDAYDJUPZQLJG-UHFFFAOYSA-N	259.177	4.046	0	40	CIAB	
O=C(c1ccccc1)[C@@H](c1ccccc1)N1CCCCC1	57599096	YNLPWDOOECMWIQ-GOSISDBHSA-N	279.383	4.097	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1cc(OC)ccc1OC	72221889	JSTRJJLJMBCARG-MRXNPFEDSA-N	277.408	4.031	0	40	CIAB	
FC(F)(Cl)[C@](F)(Cl)C(Cl)(Cl)Cl	72265590	QCIWFDMHGNDLDH-SFOWXEAESA-N	270.292	4.093	0	40	CIAB	
CCOCc1ccccc1NC(=O)Nc1ccccc1C	79101444	OYNKMZIRKARMDL-UHFFFAOYSA-N	284.359	4.176	0	40	CIAB	
COc1ccc(N(C(=O)c2ccoc2C)[C@@H](C)C2CC2)cc1	84041753	TWHBVQZRMNRXFY-LBPRGKRZSA-N	299.370	4.042	0	40	CIAB	
FC(F)(Cl)Oc1ccc(Br)cc1Cl	95215452	APVJJLJQQLXECZ-UHFFFAOYSA-N	291.906	4.270	0	40	CIAB	
Clc1ccc2cc(Br)cnc2c1Cl	96517574	LXNWWIJKEULRLF-UHFFFAOYSA-N	276.948	4.304	0	40	CIAB	
Cc1cccc2cc(C(=O)NC3CCCCCC3)oc12	226043722	ZIIIVGOHUITPQP-UHFFFAOYSA-N	271.360	4.194	0	40	CIAB	
FC(F)(F)c1cc(Br)sc1Cl	709652157	JIYLOZYXJZNLET-UHFFFAOYSA-N	265.481	4.183	0	40	CIAB	
CCSc1nc2ccccc2n1Cc1ccccc1	81103	KXHMZLYSDQXUEZ-UHFFFAOYSA-N	268.385	4.197	0	40	CIAB	
CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21	1482035	RYQOGSFEJBUZBX-UHFFFAOYSA-N	294.442	4.416	0	40	CIAB	world
CCCN(CCC)C(=O)Oc1ccc2ccccc2c1	1689732	KGDAPXJUDAHARA-UHFFFAOYSA-N	271.360	4.461	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1Cl)Nc1ccccc1	3598358	HIAGFOXKVGFFRL-UHFFFAOYSA-N	280.154	4.175	0	40	CIAB	
Cc1ccc(-c2cnc(NCc3ccc(F)cc3)n2C)cc1	4678469	FJHVHXPBNMHJBJ-UHFFFAOYSA-N	295.361	4.147	0	40	CIAB	
ClC(Cl)=C[C@@H](c1ccccc1)N1CCCC1	4981279	JKWIWEZBSDQYNF-LBPRGKRZSA-N	256.176	4.143	0	40	CIAB	
CCCCC(=O)NC(=S)Nc1ccccc1[C@H](C)CC	6240671	OMVQPPDGQIWWMW-GFCCVEGCSA-N	292.448	4.203	0	40	CIAB	
COc1ccccc1/C=C/C(=O)Nc1ccccc1SC	8169051	FKNAPBFEBPGHRH-VAWYXSNFSA-N	299.395	4.069	0	40	CIAB	
Cc1c(C(=O)N[C@@H](C)c2ccccc2)oc2c(F)cccc12	8267551	AZLOMWQHBKVWHA-LBPRGKRZSA-N	297.329	4.371	0	40	CIAB	
CCOc1ccc2c(Cc3ccc(Cl)cc3)noc2c1	11853868	HWHLJVPRHFKIJB-UHFFFAOYSA-N	287.746	4.471	0	40	CIAB	
CC1=C[C@H](C)[C@H]([C@@H]2O[C@@H](C)CC(C)(C)O2)[C@@H](C)C1	13511443	LLZPBVFDZAVNIP-YYFQZIEXSA-N	252.398	4.155	0	40	CIAB	
C[C@@H](c1ccccc1)N1CCN([C@@H](C)c2ccccc2)CC1	19366647	FQNIOAVLCZLWON-ROUUACIJSA-N	294.442	4.126	0	40	CIAB	in-vitro
CCc1ccc(C(=O)[C@@H](C)Sc2nc(C)cs2)cc1	35184867	FPCAUFIXKOWUGL-LLVKDONJSA-N	291.441	4.377	0	40	CIAB	
CCOc1cccc(CNc2ccccc2CC)c1	37678218	BHVGJVAQLMEQPF-UHFFFAOYSA-N	255.361	4.260	0	40	CIAB	
COc1cc2c(cc1NC(=O)c1ccc(C)cc1)CCCC2	39986923	SDLZVZVBGXKINT-UHFFFAOYSA-N	295.382	4.135	0	40	CIAB	
CC(C)Oc1cccc([C@@H](C)NC(=O)[C@H]2CC=CCC2)c1	40107188	KPHSMVZFKQADPV-CABCVRRESA-N	287.403	4.007	0	40	CIAB	
CCOC(=O)/C=C/c1ccccc1OCc1ccc(C)cc1	62715332	QPXYIAMZLAHOSF-OUKQBFOZSA-N	296.366	4.150	0	40	CIAB	
CCCN1CCCC[C@H]1c1cccnc1NCC(C)C	72213273	XTHYGXQYBYZOSC-INIZCTEOSA-N	275.440	4.087	0	40	CIAB	
Cc1cc2c(cc1C=O)[C@@H](C)CC(C)(C)N2C(C)C	223181211	UAYNRUYNHHRQPK-ZDUSSCGKSA-N	259.393	4.308	0	40	CIAB	
CCNc1cc(C)c2oc(-c3ccccc3F)nc2c1	226283106	WLSFUHPVAWGOLT-UHFFFAOYSA-N	270.307	4.374	0	40	CIAB	
CCOC(=O)c1ccccc1C(=O)CCC1CCCC1	575361883	QBCRLACZCFMJAE-UHFFFAOYSA-N	274.360	4.016	0	40	CIAB	
Cc1cc2c(cc1C)[C@@H](c1ccc(F)c(F)c1)CC(=O)N2	116001	CNCSTIPEWOWJGX-GFCCVEGCSA-N	287.309	4.056	0	40	CIAB	
Cc1ccc(C2=NN3[C@H](C2)c2ccccc2OC3(C)C)cc1	477373	WGIFCGZCUYWUGB-QGZVFWFLSA-N	292.382	4.275	0	40	CIAB	
Cc1ccc(C)c(C(=O)N[C@H](C)CCc2ccccc2)c1	3431980	PLDBOUKBBXBLEB-MRXNPFEDSA-N	281.399	4.055	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=O)Cc1ccc(OC)cc1	3553571	AANZXUAHMBFJDB-CQSZACIVSA-N	297.398	4.390	0	40	CIAB	
C[C@@H]1CCC[C@@H](NC(=O)CCC2CCCCC2)[C@@H]1C	4650993	TVAJUCUJHZJYQE-IIAWOOMASA-N	265.441	4.288	0	40	CIAB	
Clc1cccc(-c2cc(-c3ccccc3)n[nH]2)c1	5121198	QZLZJNUWMBIFIL-UHFFFAOYSA-N	254.720	4.397	0	40	CIAB	
CCCCCc1ccc(C(=O)NC2CCCC2)cc1	6203596	JCEHGAKSTMLFEP-UHFFFAOYSA-N	259.393	4.092	0	40	CIAB	
Cc1ccc(NC(=O)CSCc2cc(C)cc(C)c2)cc1	7209046	OBBOXKFMAGQOKX-UHFFFAOYSA-N	299.439	4.484	0	40	CIAB	
CCNC(=S)Nc1ccc2c(c1)c1ccccc1n2CC	7527783	WXWBSODOSANFCA-UHFFFAOYSA-N	297.427	4.121	0	40	CIAB	
C=C1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]2[C@@]2(C)C=CC(=O)C=C12	15449283	BFYIZQONLCFLEV-GPEJODLCSA-N	296.410	4.030	0	40	CIAB	
O=C(c1ccc(Cl)cc1)N1CCC[C@@H]2CCCC[C@H]21	16400810	ZIKQUZDSWWBNQL-SWLSCSKDSA-N	277.795	4.135	0	40	CIAB	
C[C@@H](NCc1cccnc1)c1cccc2ccccc12	20140730	NNWOAKJUJDCVDK-CQSZACIVSA-N	262.356	4.086	0	40	CIAB	
C/C=C/C=C/C(=O)N[C@@H](C)c1ccc2ccccc2c1	27319495	BGZCFUIGRZSMSZ-PVLGIUPUSA-N	265.356	4.149	0	40	CIAB	
CSc1nccn2nc(-c3ccc(C(C)C)cc3)cc12	38651629	GMAIIQOCEWGIDH-UHFFFAOYSA-N	283.400	4.242	0	40	CIAB	
Cc1cc(C)cc(C(=O)N(C2CC2)[C@H](C)c2ccccn2)c1	40146231	UABOQDXUYVNEKG-OAHLLOKOSA-N	294.398	4.064	0	40	CIAB	
COc1ccc2cc(C(=O)c3ccc(C)s3)oc2c1	40433181	QCQDZVLQHHKRKR-UHFFFAOYSA-N	272.325	4.042	0	40	CIAB	
O=C(O)c1cnc(/C=C/c2cccc(C(F)(F)F)c2)s1	58160348	KKAWZDHTMLNYJT-SNAWJCMRSA-N	299.273	4.031	0	40	CIAB	
O[C@H](CSC/C=C/c1ccccc1)c1ccccc1	69309556	ATDOXORTDIZBKK-PYUISTEWSA-N	270.397	4.167	0	40	CIAB	
Cc1ccc(-c2noc(-c3c[nH]c4ccccc34)n2)cc1	70458706	BXVPSGRHGBVPMJ-UHFFFAOYSA-N	275.311	4.193	0	40	CIAB	
CCN1CCCC[C@H]1c1ccc(Oc2ccccc2)nc1	72212156	VJGYTOGDAFOZAR-KRWDZBQOSA-N	282.387	4.421	0	40	CIAB	
Fc1cc(Cl)c(OC(F)(F)F)cc1Br	95215545	YHSISFPETIQEEO-UHFFFAOYSA-N	293.441	4.140	0	40	CIAB	
c1ccc(C2=NN(c3ccccc3)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]23)cc1	103076471	WESSKLLMYOYFPY-ZTRFORPCSA-N	288.394	4.326	0	40	CIAB	
COc1cc(Oc2ccccc2)ccc1Br	115300474	ZCGCUTBUFVBZMO-UHFFFAOYSA-N	279.133	4.250	0	40	CIAB	
COc1ccc(-c2nc3cc(C)cc(C)c3o2)c(OC)c1	216869465	VZTOFDDGDIREAE-UHFFFAOYSA-N	283.327	4.129	0	40	CIAB	
CCCCn1c(CC2CCCCC2)ccc1C(=O)O	226024009	ZGDSSBGWCXHVBW-UHFFFAOYSA-N	263.381	4.109	0	40	CIAB	
CC(C)COc1ccc(/C=C/c2ccccc2)nc1	256053032	PSSBOLGVSPSLQD-CMDGGOBGSA-N	253.345	4.287	0	40	CIAB	
COc1cccc2c(/C=C\[N+](=O)[O-])c(-c3ccccc3)[nH]c12	408840144	BKONJSVJDRXULP-KHPPLWFESA-N	294.310	4.091	0	40	CIAB	
COc1ccc(/C=C2\Sc3ccccc3NC2=O)c(C)c1	409096151	JXARNJOKQWFLFH-YBEGLDIGSA-N	297.379	4.089	0	40	CIAB	
O=C(c1ccc(C(F)(F)F)cc1Cl)C(F)(F)F	575361461	HKGJYGMVJIDZEM-UHFFFAOYSA-N	276.563	4.104	0	40	CIAB	
FC(F)(F)c1ccc2c(Br)cncc2c1	725541840	MSGHXBNGLWBPKC-UHFFFAOYSA-N	276.055	4.016	0	40	CIAB	
CC1(CC(=O)Oc2ccccc2)C2CC3CC(C2)CC1C3	1396527	FUOSODRRNNLOKD-UHFFFAOYSA-N	284.399	4.445	0	40	CIAB	
Cc1cc(-c2noc(-c3ccoc3C)n2)c2ccccc2n1	1426808	IQSFRSOONXLLMG-UHFFFAOYSA-N	291.310	4.162	0	40	CIAB	
OC(CF)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	1592586	RPYHUOWLWZFZBP-UHFFFAOYSA-N	285.145	4.199	0	40	CIAB	
Brc1cccc2c1Oc1ccccc1O2	1846863	HEAUGIUDKRRLPJ-UHFFFAOYSA-N	263.090	4.347	0	40	CIAB	
Fc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccccc1)N2	4454679	AECRXVHTIRYSNF-JQFCIGGWSA-N	269.319	4.070	0	40	CIAB	
CCC(CC)(c1ccccc1)[C@H](O)c1ccccc1	5498103	XOBQKGMTTXFPNC-QGZVFWFLSA-N	254.373	4.478	0	40	CIAB	
Fc1ccc2nncc(/C=C\c3ccccc3F)c2c1	5541898	IEHNGXVRTVWHOM-WAYWQWQTSA-N	268.266	4.078	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(F)cc2)cc1F	7350668	KLIKWBOSYDKIGP-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
CCOc1ccc(CNC2CCCCCCC2)cc1	7523308	OYFIGQONXZVJCC-UHFFFAOYSA-N	261.409	4.288	0	40	CIAB	
Cc1cccc2nc(-c3ccc(Cl)c(N)c3)oc12	8732286	QXQWJCPXFVNDIA-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
Cc1cc(NC(=O)c2cc(Cl)sc2Cl)ccn1	9912211	SHGRAJZKDKVLMQ-UHFFFAOYSA-N	287.171	4.011	0	40	CIAB	
COc1cccc(NC(=O)Nc2ccc(C(C)C)cc2)c1	13048743	VLUOGOQTJPVYQN-UHFFFAOYSA-N	284.359	4.463	0	40	CIAB	
CCc1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)s1	13330699	XLRXYSHGEBHHMG-UHFFFAOYSA-N	294.445	4.317	0	40	CIAB	
Clc1ccccc1CCCNCc1ccccc1	19737837	NDHJYSJUXOUGBD-UHFFFAOYSA-N	259.780	4.062	0	40	CIAB	
Cc1ccc2nc(C3CCCCC3)cc(C(=O)O)c2c1	20223441	JEUDEBMMEDFZMS-UHFFFAOYSA-N	269.344	4.289	0	40	CIAB	
CC[C@@H](NC(=O)c1cc(C)ccc1C)c1ccc(OC)cc1	25512888	ZMMFKPMGHKSDFE-GOSISDBHSA-N	297.398	4.193	0	40	CIAB	
Cc1ncc(CN(C)[C@@H](C)c2cc3ccccc3o2)s1	40158346	PKFDRYKZGACTAL-NSHDSACASA-N	286.400	4.391	0	40	CIAB	
CCCCc1ccc([C@@H](O)c2ccc(C)s2)cc1	40254125	ANGPUPPCNRZMEQ-MRXNPFEDSA-N	260.402	4.481	0	40	CIAB	
O=C1Nc2cc(Cl)ccc2[C@H]1Cc1cccc2[nH]ccc12	40312704	PSROOPJTUCYESB-CQSZACIVSA-N	296.757	4.100	0	40	CIAB	biogenic
FC(F)(F)c1cnc(N2CCc3ccccc32)c(Cl)c1	42783541	POEANEQEVYSCLJ-UHFFFAOYSA-N	298.695	4.448	0	40	CIAB	
Cc1ccc(CCC(=O)c2cc(F)c(F)c(F)c2)cc1	43212080	MRDHZXDHSYGURJ-UHFFFAOYSA-N	278.273	4.228	0	40	CIAB	
CCn1c(-c2cccs2)c(C=O)c2ccccc21	45795981	ODYRDPZAYNPISY-UHFFFAOYSA-N	255.342	4.202	0	40	CIAB	
Fc1cccc(NC(=S)Nc2cccc(Cl)c2F)c1	71326193	AZZACZFEEDSFLW-UHFFFAOYSA-N	298.745	4.427	0	40	CIAB	
CCOC(=O)/C=C/c1ccc(-c2ccc(F)c(Cl)c2)o1	72193778	CEOABKZIANQJDU-VMPITWQZSA-N	294.709	4.315	0	40	CIAB	
OCC[C@H](Nc1nc2ccccc2s1)C1CCCCC1	78798590	PLPLSQZITCLYRC-ZDUSSCGKSA-N	290.432	4.040	0	40	CIAB	
CCCCCOc1cc(Br)ccc1C	95915447	ANQCYDASHLTUFH-UHFFFAOYSA-N	257.171	4.327	0	40	CIAB	
C[C@@H](NC(=O)CCCc1cccs1)[C@@H]1C[C@H]2CC[C@H]1C2	108924769	HDOBXSILQFAEFC-HOSILWTGSA-N	291.460	4.012	0	40	CIAB	
CCN1c2cc(Cl)c(C=O)cc2[C@H](C)CC1(C)C	113793542	YAEBLSXAUIUTAL-SNVBAGLBSA-N	265.784	4.265	0	40	CIAB	
C[C@H](Nc1ccc2c(c1)ncn2C)c1ccccc1Cl	540836745	HDHIDRIEJSCKBT-NSHDSACASA-N	285.778	4.400	0	40	CIAB	
Fc1ccc(SC(F)(F)F)c(Br)c1	604221699	WRHXEIDCPIXYKT-UHFFFAOYSA-N	275.064	4.200	0	40	CIAB	
Cc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1cccs1)N2	802985	IHRUTULGRMGZGQ-XZJROXQQSA-N	271.385	4.301	0	40	CIAB	
O=C(CCCc1ccccc1)N[C@@H]1CCCc2ccccc21	1021579	OMGYUNMQLTZBOZ-LJQANCHMSA-N	293.410	4.203	0	40	CIAB	
CCCNC(=S)Nc1ccc(-c2ccccc2)cc1	3413273	NHXKPBRAGNLSHJ-UHFFFAOYSA-N	270.401	4.050	0	40	CIAB	
COc1ccc(Nc2nc3c(F)cccc3s2)cc1	4061287	HYPVHTLVQMIZPV-UHFFFAOYSA-N	274.320	4.188	0	40	CIAB	
C[C@H]1CCC[C@H](C)N1C(=O)/C=C/c1ccccc1Cl	4702888	CNAOGGVOHOIWOD-QFEHZMRISA-N	277.795	4.143	0	40	CIAB	
COc1ccc(-c2cc(C)c3ccccc3n2)c(F)c1	5689777	UVEIGGRHQPXGEF-UHFFFAOYSA-N	267.303	4.358	0	40	CIAB	
CCCCCCn1c(S)nnc1-c1ccc(Cl)cc1	6172774	UCPLAVBQPRIAKM-UHFFFAOYSA-N	295.839	4.468	0	40	CIAB	
Cc1ccc(O[C@@H](C)C(=O)Nc2cccc(C)c2C)cc1C	8495531	UXSBBNALXIZOIY-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(C)n(C3CC3)c2C)cc1	14201478	TVFZJVXHIFLOST-UHFFFAOYSA-N	268.360	4.001	0	40	CIAB	
Cc1csc(SCC(=O)c2ccc(Cl)s2)n1	19849252	JOOWZJZYYKNMEO-UHFFFAOYSA-N	289.834	4.141	0	40	CIAB	
CCCCCn1c(CN2CCCCC2)nc2ccccc21	21783112	VNIBWCJLGGSYIE-UHFFFAOYSA-N	285.435	4.212	0	40	CIAB	
CC(C)=CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2	22833525	VVLKAULFAYTSJT-UHFFFAOYSA-N	287.359	4.023	0	40	CIAB	
Cc1ccc(C2=NO[C@@H](c3ccc(C)cc3)C2)cc1	32934862	VNRWYZSPCCXRKU-QGZVFWFLSA-N	251.329	4.169	0	40	CIAB	
Fc1ccc(OCc2ccccc2Br)c(F)c1	42238247	KDQZCMYQPPNJEQ-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
Cc1occc1C(=O)Nc1ccc2[nH]c3ccccc3c2c1	44781733	XFXOPRZXVSGPDQ-UHFFFAOYSA-N	290.322	4.475	0	40	CIAB	
CCc1nc2cc(NC(=O)CC3CCCCC3)ccc2o1	58412838	VXPNJRXAUTXMKY-UHFFFAOYSA-N	286.375	4.299	0	40	CIAB	
O=C(c1ccccc1)N1CCCC[C@@H]1c1ccc(=S)[nH]c1	72217037	CQVJAIIIZIJGKT-OAHLLOKOSA-N	298.411	4.112	0	40	CIAB	
C[C@@H](c1ccc(Br)cc1)C(F)(F)F	75839702	NSGZGNHASNAVRH-LURJTMIESA-N	253.061	4.115	0	40	CIAB	
FC(F)n1cc(NCc2csc3ccccc23)cn1	95455335	OXKSIWQCENUZRZ-UHFFFAOYSA-N	279.315	4.105	0	40	CIAB	
CC[C@@H](C)N1c2cc(OC)c(C=O)cc2C(C)=CC1(C)C	223183334	AGMRYCXYUVIJFR-CYBMUJFWSA-N	287.403	4.308	0	40	CIAB	
Cc1cc(C)c([C@H](C)NC(=O)c2ccccc2)cc1C	223393110	BHFFYXNJUXJMFP-HNNXBMFYSA-N	267.372	4.103	0	40	CIAB	
Cc1ccc(S[C@@H](C)C(=O)NCC2CCCCC2)cc1	223440159	QDLQZIKYXPZNCG-AWEZNQCLSA-N	291.460	4.172	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@@H](C)Oc1cc(C)ccc1C(C)C	223838464	IDJFUPJZYQHRLB-HUUCEWRRSA-N	291.435	4.191	0	40	CIAB	
Cc1cc(Br)cc(C)c1C(=O)CCCCl	379789530	DZERTQOSJFJMNV-UHFFFAOYSA-N	289.600	4.268	0	40	CIAB	
O=C(c1cccc2ccccc12)C(Cl)(Cl)Cl	382675912	QPBAUSZDKZZABK-UHFFFAOYSA-N	273.546	4.393	0	40	CIAB	
COc1cc(F)cc(C(=O)C[C@@H](C)CC(C)(C)C)c1	382710112	XLAXAKPCDJPMQU-LLVKDONJSA-N	266.356	4.479	0	40	CIAB	
Clc1cccc(CN2CCC=C(c3ccccn3)C2)c1	515118950	ZKHRFFZKGDXXMM-UHFFFAOYSA-N	284.790	4.024	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)/C=C/c1ccccc1)C2	349511	BKLKCCUOVOUKDJ-FXOMATFNSA-N	283.415	4.031	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=S)NC(=O)C(C)(C)C	569013	SYCQYOBEDWSSGF-NSHDSACASA-N	292.448	4.059	0	40	CIAB	
Cc1cccnc1Nc1nc(-c2ccccc2)cs1	813363	XOKHNCOIRPAHEJ-UHFFFAOYSA-N	267.357	4.257	0	40	CIAB	
Cc1c(F)cccc1NC(=O)CSCc1ccccc1	1428440	UBHQQJXSYAQEMZ-UHFFFAOYSA-N	289.375	4.006	0	40	CIAB	
CN(C)c1ccc(SC(Cl)(Cl)Cl)cc1	1699362	VEFCMYRROXCGHJ-UHFFFAOYSA-N	270.612	4.172	0	40	CIAB	
CC[C@H](c1ccc2cc(O)ccc2c1)C(C)(C)C(=O)O	1718766	OKLBSPJQRWHBMY-OAHLLOKOSA-N	272.344	4.150	0	40	CIAB	biogenic,in-vitro
CC(C)Oc1ccc([C@@H](CCN)c2ccc(F)cc2)cc1	2446391	ZAVFRQDLKXVWKQ-SFHVURJKSA-N	287.378	4.094	0	40	CIAB	
Cc1ccc(NC(=O)CC2CCCC2)c(Br)c1	3603705	NVTDKDSJNZSVEW-UHFFFAOYSA-N	296.208	4.276	0	40	CIAB	
c1ccc2c(c1)COC21c2ccccc2-c2ccccc21	4991641	CMIJNLJJJPBKHX-UHFFFAOYSA-N	270.331	4.489	0	40	CIAB	
CCCCN(CCCC)c1ncnc2sccc12	6541670	LBVJIQHBOJYCNE-UHFFFAOYSA-N	263.410	4.098	0	40	CIAB	
CCc1ccc(CCC(=O)N2CCCc3ccccc32)cc1	10331223	RYGVJQGTBNTLPC-UHFFFAOYSA-N	293.410	4.161	0	40	CIAB	
O=C1C[C@H](c2c(F)cccc2Cl)c2sccc2N1	12428385	OQAOGYQDLNPPRS-SSDOTTSWSA-N	281.739	4.015	0	40	CIAB	
CC(C)(C)c1ccc(NC(=O)c2ccc3[nH]cnc3c2)cc1	12525344	SZTQCBBCPYMUOF-UHFFFAOYSA-N	293.370	4.113	0	40	CIAB	
Cc1ccc(C)c(C(=O)Nc2cccc3ncccc23)c1	12848472	JDMGYHSRBYGCIL-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
COc1ccc(-c2onc(C)c2-c2ccccc2)c(O)c1	13129943	GTTFDPGSBZBOPZ-UHFFFAOYSA-N	281.311	4.031	0	40	CIAB	
Cc1cc(Cl)nc(Nc2cccc3ccccc23)n1	22126803	RCSUCSBJOZWTGD-UHFFFAOYSA-N	269.735	4.335	0	40	CIAB	
Cc1[nH]c2ccccc2c1C(=O)c1cc2ccccc2o1	24990695	QYTZYUBYSFKMDZ-UHFFFAOYSA-N	275.307	4.454	0	40	CIAB	
Cc1ccc2cccc(NC(=O)C3CCCCC3)c2n1	41107635	PPFXLTFTIPNXQN-UHFFFAOYSA-N	268.360	4.062	0	40	CIAB	
CCCCCOCc1ccccc1Br	49601175	WJWANQRTZJQLOE-UHFFFAOYSA-N	257.171	4.156	0	40	CIAB	
O=C1[C@H]2CC[C@@H]3CC[C@H](C[C@@]14C[C@@H]1CC[C@H]5CC[C@H]4[C@H]51)[C@H]32	71785701	LVWAEJTZJODBRA-VFFXSJQBSA-N	284.443	4.454	0	40	CIAB	
CC(C)N(c1ccc([C@@H]2CCCN2C(C)C)cn1)C(C)C	72212956	AMKHCYFEFFOASC-KRWDZBQOSA-N	289.467	4.250	0	40	CIAB	
Cc1ccc(CCC(=O)NCCC2=CCCCC2)cc1C	223897492	CKOMPFSPZZDXTQ-UHFFFAOYSA-N	285.431	4.243	0	40	CIAB	
Cc1ccc(C(=O)NC[C@@H](C)c2ccccc2)c(Cl)c1	225004321	HYNMAFOLSMKKEM-CYBMUJFWSA-N	287.790	4.182	0	40	CIAB	
CNc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1	226285797	RZPJWCLWBNLAHP-UHFFFAOYSA-N	280.327	4.035	0	40	CIAB	
Cc1ccc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)o1	409121210	SXVKMYCAPJPBBB-YBEGLDIGSA-N	281.355	4.131	0	40	CIAB	
CCOC(=O)c1ccc(C(=O)CCC2CCCC2)s1	575361899	QXJNACYFKSJRPS-UHFFFAOYSA-N	280.389	4.078	0	40	CIAB	
Clc1ccc2nc(-n3ncc4c3CCCC4)sc2c1	387593	XBKSKHPOZYIFJN-UHFFFAOYSA-N	289.791	4.014	0	40	CIAB	
COc1ccc(-c2noc(-c3ccc(C)cc3C)n2)cc1	514648	VHXIKSCMZJEBLQ-UHFFFAOYSA-N	280.327	4.029	0	40	CIAB	
CCN(CC)CCCNc1nccc2ccc(Cl)cc12	1683256	VVGPCVTXHAJBTB-UHFFFAOYSA-N	291.826	4.032	0	40	CIAB	
Cc1cccc(C)c1C(=O)CCc1ccc(F)cc1	2517391	SYFBYVODKONIJH-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
CCOc1ccc(NC(=O)c2ccc(Cl)s2)cc1	2709776	GHOWTBZYBCQLBV-UHFFFAOYSA-N	281.764	4.053	0	40	CIAB	
O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(F)c(F)c1	3219924	VEWNVDNOPIJUPT-VZUCSPMQSA-N	291.684	4.111	0	40	CIAB	
Cc1cccc(C(=O)NC2CCCCCCC2)c1C	3326361	JZTFICDYJKRONL-UHFFFAOYSA-N	259.393	4.146	0	40	CIAB	
O=C(Oc1cccc(Cl)c1Cl)C1CCCCC1	5505888	LPSFRFRKBBHALH-UHFFFAOYSA-N	273.159	4.479	0	40	CIAB	
CCOc1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1	6788967	ZWSJRWQWESZKLN-UHFFFAOYSA-N	295.382	4.216	0	40	CIAB	
CCOc1cc(CN[C@H](C)CC)cc(Cl)c1OCC	8325899	RSBKIKQMCMYMSI-LLVKDONJSA-N	285.815	4.026	0	40	CIAB	
CC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1C	8412872	ZVUZSGNCPYAXRU-UHFFFAOYSA-N	260.362	4.015	0	40	CIAB	
C[C@H](NC(=O)[C@H]1CCCc2ccccc21)c1cccc(F)c1	13018027	LFUDXLITDZPPOL-UGSOOPFHSA-N	297.373	4.123	0	40	CIAB	
CCOc1ccccc1NC(=O)c1cc(C)sc1C	14188151	HBMIXVYFNFPEKJ-UHFFFAOYSA-N	275.373	4.016	0	40	CIAB	
O=C(Nc1ccc(F)cc1F)NC1CCCCCCC1	15934163	SPHIBLLFMHSHCM-UHFFFAOYSA-N	282.334	4.199	0	40	CIAB	
Cc1cc(C(=O)Nc2nc(-c3ccccc3)cs2)c(C)o1	16026726	ZPZKFPBGZVUOPH-UHFFFAOYSA-N	298.367	4.272	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2ccc(F)c(F)c2F)cc1	28210581	OWUBRXAFEDBEMC-UHFFFAOYSA-N	293.288	4.480	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)C1[C@H]2CC/C=C/CC[C@H]12	31906028	IRVBYLYSSMJYGQ-FAVCQXFFSA-N	275.779	4.271	0	40	CIAB	
Cc1ccc(C)c(C(=O)c2ccc(Br)cc2)c1	36940005	SIBBCEIIQPWCRU-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
O=C(c1ccc(F)cc1F)c1cccc2ccccc12	36940647	KRUTXUSMJWZJDE-UHFFFAOYSA-N	268.262	4.349	0	40	CIAB	
Cc1ccc(C(=O)c2ccccc2Br)c(C)c1	36941032	NMMUUYXGXIIOQH-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
Cc1cccc(Oc2ncccc2NC(=O)[C@@H]2C[C@@H]2C)c1C	55828051	IJEZPFXODFEIGN-GXTWGEPZSA-N	296.370	4.085	0	40	CIAB	
CCC(CC)C(=O)OCc1csc(-c2ccccc2)n1	57963247	YGBROPYIZRGXOM-UHFFFAOYSA-N	289.400	4.290	0	40	CIAB	
Nc1cccc(C(=O)c2ccc(-c3ccccc3)cc2)c1	71456252	KBHMUYACLQSGOC-UHFFFAOYSA-N	273.335	4.167	0	40	CIAB	
CCCCN1CCC[C@H]1c1cccnc1N[C@@H](C)CC	72213402	KEFNVNQXCGLYGE-HOCLYGCPSA-N	275.440	4.229	0	40	CIAB	
COC(=O)c1ccc2cc(-c3cccc(C=O)c3)ccc2c1	90513468	AHBIXTREPXFRGE-UHFFFAOYSA-N	290.318	4.106	0	40	CIAB	
COc1ccc(CSc2ccc(C)cn2)cc1Cl	95973606	NGVBVXXQDAJENZ-UHFFFAOYSA-N	279.792	4.344	0	40	CIAB	
CC(C)N(Cc1ccccc1)C(=O)CCC1CCCC1	98078780	IMNQWPGZSOWQQL-UHFFFAOYSA-N	273.420	4.394	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2cc3ccccc3o2)cc1	113958514	VKSKIRRGJSPJDG-CYBMUJFWSA-N	279.339	4.232	0	40	CIAB	
CC(C)(C)COB(OCC(C)(C)C)OCC(C)(C)C	195764920	CTMRSRYEXZZLLP-UHFFFAOYSA-N	272.238	4.159	0	40	CIAB	
COc1ccc2cc([C@H]3CC(=O)C[C@@H](C)C3)ccc2c1	206503995	JAQDUSAFXSHFAH-BLLLJJGKSA-N	268.356	4.321	0	40	CIAB	in-vitro
CCCc1sc(NC(C)=O)nc1-c1ccc(C)c(C)c1	408821935	ATOIFGQIJRIKML-UHFFFAOYSA-N	288.416	4.338	0	40	CIAB	
c1ccc(CNC[C@@H]2C[C@]23CCCc2ccccc23)cc1	521398168	RFBRUKMQSQFPMV-AZUAARDMSA-N	277.411	4.070	0	40	CIAB	
c1ccc(Sc2snnc2-c2ccccc2)cc1	1385713	FOQXYYMCTOPSRT-UHFFFAOYSA-N	270.382	4.356	0	40	CIAB	
COc1ccccc1NC(=O)Nc1ccc(C(C)C)cc1	1606220	CHXGVUYMPYGICD-UHFFFAOYSA-N	284.359	4.463	0	40	CIAB	
CCCCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1	1836314	UNRZTYIEBHNKPZ-UHFFFAOYSA-N	295.342	4.019	0	40	CIAB	
CCCC[C@](Cc1ccccc1)(C(=O)O)c1ccccc1	2036204	AWAOIGUKCPMZAO-LJQANCHMSA-N	282.383	4.442	0	40	CIAB	
CC(C)c1ccc(N(N)Cc2ccc(Cl)cc2)cc1	2528483	GNHVXUYQTRDICK-UHFFFAOYSA-N	274.795	4.344	0	40	CIAB	in-vitro
Cc1cn(-c2cccc(Cl)c2CN)c2ccccc12	4054830	VYOGJNDUBVHFKZ-UHFFFAOYSA-N	270.763	4.051	0	40	CIAB	
CCN(CC)C[C@@H](O)c1cc2c(c3ccccc13)CCCC2	6382471	SXDWPFDXGXVGEQ-HXUWFJFHSA-N	297.442	4.094	0	40	CIAB	
Cc1noc(C)c1/C=C/c1ccc2ccccc2n1	7985542	DYMMJVSRTHMTDL-MDZDMXLPSA-N	250.301	4.010	0	40	CIAB	
CC(=O)n1nc(-c2ccccc2)c2cc(Cl)ccc21	8569641	HMEQJWNWGMLNJQ-UHFFFAOYSA-N	270.719	4.017	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(C)c(C)c2)c(C)s1	12856846	OYEMRZFSZJCIHE-UHFFFAOYSA-N	259.374	4.234	0	40	CIAB	
C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)Nc2ccc(F)cc2)o1	12917726	PFQJASWEWGLAOA-AGGFGQPTSA-N	285.318	4.194	0	40	CIAB	
CCCCOc1ccc(-c2csc(N=O)n2)cc1	16639295	WDFLKRUNRWUOEE-UHFFFAOYSA-N	262.334	4.387	0	40	CIAB	
CC(=O)c1ccc(F)c(-c2cccc(-c3cc[nH]n3)c2)c1	19225805	VLRKHLFESSBBDQ-UHFFFAOYSA-N	280.302	4.085	0	40	CIAB	
Fc1ccc(OCc2cccc(Br)c2)c(F)c1	42238248	DLHJAUYMVVWLOO-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
Cc1[nH]c2ccccc2c1C(=O)CSc1ccc(O)cc1	47884395	WMFAXISZTKBASN-UHFFFAOYSA-N	297.379	4.157	0	40	CIAB	
CSc1nccc(-c2ccc(Cl)cc2Cl)n1	65527133	BWZKTCNSEGCWEN-UHFFFAOYSA-N	271.172	4.172	0	40	CIAB	
Sc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1	72217028	HBLQEZVCAIQIIW-INIZCTEOSA-N	284.428	4.098	0	40	CIAB	
C[C@H]1[C@@H](c2ccccc2)CCN1C(=O)c1cccc(Cl)c1	75107195	QJFWYFZVQFKSMV-GUYCJALGSA-N	299.801	4.358	0	40	CIAB	
Cc1cc(O)c(C(C)C)cc1NC(=O)Cc1cccs1	95431743	CHSQFOUABMCMCV-UHFFFAOYSA-N	289.400	4.067	0	40	CIAB	
Cc1ccc(C(=O)c2cc(F)c(F)cc2F)cc1Cl	95916412	WTMPQEYCJDJAMA-UHFFFAOYSA-N	284.664	4.297	0	40	CIAB	
COc1ccc(OC)c(C(=O)c2cccc3ccccc23)c1	95916710	NSKGHFACOFTHAV-UHFFFAOYSA-N	292.334	4.088	0	40	CIAB	
FC(F)(F)CCCOc1ccccc1Br	96508999	YSOJDSPZVROBCH-UHFFFAOYSA-N	283.087	4.170	0	40	CIAB	
CCOc1ccc([C@H]2COc3cc(Cl)ccc3N2)cc1	96531240	HLWIORZBGQHURP-OAHLLOKOSA-N	289.762	4.284	0	40	CIAB	
c1nc(N2CCCC[C@H]3CCCC[C@H]32)c2ccsc2n1	108158348	LLQLFYBEHSXELS-TZMCWYRMSA-N	287.432	4.240	0	40	CIAB	
O[C@H](c1ccccc1F)c1ccc2c3c(cccc13)CC2	158862004	WVCXHBGHEIBCHC-IBGZPJMESA-N	278.326	4.159	0	40	CIAB	
O=C(O)c1sc2c(Br)cccc2c1Cl	169808548	XGJLWOLPRYMXGE-UHFFFAOYSA-N	291.553	4.015	0	40	CIAB	
Clc1ccc(-c2ncc(-c3cccs3)[nH]2)cc1	216628698	LLDKQNFWWFARIE-UHFFFAOYSA-N	260.749	4.459	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1ccc(C)cc1C	225057375	QZSFSJGRIBBHNY-HNNXBMFYSA-N	261.409	4.250	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)/C(=C/c1ccccc1)c1ccccc1	225185919	QWJRONFQMKEMAT-NISQSXRWSA-N	293.410	4.388	0	40	CIAB	
CCc1c(Br)cc(C=O)n1C1CCCCC1	225304811	ZPWZDSADGWJMGK-UHFFFAOYSA-N	284.197	4.131	0	40	CIAB	
Cc1cc(C)c(C(=O)Nc2ccc(F)cc2)cc1C	225640729	RLXIYQFDVMZNBR-UHFFFAOYSA-N	257.308	4.003	0	40	CIAB	
Cc1ccccc1NC(=O)N1CCC(=C2CCC2)CC1	1775986010	OPJNGKUYQSIBNX-UHFFFAOYSA-N	270.376	4.103	0	40	CIAB	
c1ccc(-c2nc3ccncc3nc2-c2ccccc2)cc1	256389	NENQBISDXSLACH-UHFFFAOYSA-N	283.334	4.359	0	40	CIAB	
COc1ccc([C@@H]2OC[C@@H]3[C@@H](C)C=C(C)[C@H]2[C@H]3C)cc1	519496	DDAOZVNOWMAWFG-KMEARTLVSA-N	272.388	4.231	0	40	CIAB	biogenic
Clc1ccc(SCc2nnsc2Cl)cc1	1385409	FUWBOSLAMWIXME-UHFFFAOYSA-N	277.201	4.137	0	40	CIAB	
CCn1nc(C)c2c(C(F)F)cc(-c3cccs3)nc21	2732540	MGRJTLPSFZLSQN-UHFFFAOYSA-N	293.342	4.426	0	40	CIAB	
CCc1ccc([C@H]2C[C@@H](C(F)F)n3nc(C)cc3N2)cc1	2783615	UIACVJCCUIDCJC-KGLIPLIRSA-N	291.345	4.117	0	40	CIAB	
CCc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1	3411197	FDWCGCBIFUONKB-UHFFFAOYSA-N	277.726	4.294	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1nc2c(s1)CCCC2	4558845	AGXHYQZSBZDPHK-NSHDSACASA-N	280.437	4.177	0	40	CIAB	
CC(=O)O[C@H](C)CC[C@@H]1[C@H](C)CC[C@@]1(C)C(C)C	4783314	MJTBKIUXGGLSGY-XOUADPBQSA-N	254.414	4.427	0	40	CIAB	
C[C@H](N)[C@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C	5275292	LFSRKKRTSWCPDC-MCMPHILUSA-N	299.458	4.212	0	40	CIAB	
CN(N=O)c1ccc(C[C@H]2CCc3ccccc32)cc1	5599800	ZKNSUOLELWVHIH-OAHLLOKOSA-N	266.344	4.077	0	40	CIAB	
O=C1c2ccccc2C[C@]12N=NC[C@H]2c1ccc(Cl)cc1	5685418	SVPKBWHZZYHEDC-DOTOQJQBSA-N	296.757	4.067	0	40	CIAB	
Cc1nc(=S)c2c(-c3cccs3)csc2[nH]1	6681174	RXHAWENUDTUMBB-UHFFFAOYSA-N	264.400	4.391	0	40	CIAB	
Cc1csc(/C=C/c2ccc(Br)cc2)n1	6938139	JZGLKDVHFHEQOD-QPJJXVBHSA-N	280.190	4.384	0	40	CIAB	
CCOc1ccccc1N[C@H](C)c1ccc(F)cc1	19903917	CBACJQMPHOEUDV-GFCCVEGCSA-N	259.324	4.398	0	40	CIAB	
Cc1cnc(Cl)n1-c1ccc(Cl)c(Cl)c1	22126141	GOSDRIRJPGXCPJ-UHFFFAOYSA-N	261.539	4.141	0	40	CIAB	
CCCOc1ccc(C(=O)N(C)Cc2ccc(C)cc2)cc1	22534922	MFOSEYMAULOAME-UHFFFAOYSA-N	297.398	4.056	0	40	CIAB	
Cc1onc(-c2c(Cl)cccc2Cl)c1/C=C\C(=O)O	33380891	GPJWELSOIHCHBG-WAYWQWQTSA-N	298.125	4.055	0	40	CIAB	
C[C@@H](CCNCCc1ccccc1)c1ccccc1	43532749	KVZLNLYDPFIXMD-INIZCTEOSA-N	253.389	4.013	0	40	CIAB	
FC(F)(Br)C(F)(F)C1=CCCCC1	63457957	OTCANQYNSAXXIE-UHFFFAOYSA-N	261.056	4.110	0	40	CIAB	
CCN1CCCC[C@@H]1c1ccc(N(C)c2ccccc2)nc1	72214214	PHJZIAMBCPVQSW-GOSISDBHSA-N	295.430	4.396	0	40	CIAB	
FC(F)(F)c1nc2c(Br)cccc2s1	96977763	OFXOANDVUOFDPF-UHFFFAOYSA-N	282.084	4.078	0	40	CIAB	
C[C@H](O)c1cccc(Cl)c1N1CCC(C)(C)CC1	1772715114	CGVMUBYWLAQIIT-NSHDSACASA-N	267.800	4.020	0	40	CIAB	
Cc1ccc(O[C@H](C)C(=O)Nc2cccc(C)c2C)cc1	364542	ITMZVNTYHVWLTQ-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
Cc1sc2nc(-c3c[nH]c4ccccc34)cn2c1C	497630	BVROCGAGYJWJPY-UHFFFAOYSA-N	267.357	4.161	0	40	CIAB	
Cc1cccc(-c2nnc3sc(C4CCCCC4)nn23)c1	531162	ZHQFCMVMSKHBAP-UHFFFAOYSA-N	298.415	4.209	0	40	CIAB	
c1ccc(N2CCn3c2nc2c4ccccc4ccc23)cc1	1242547	UTEDDXYVNFZSBD-UHFFFAOYSA-N	285.350	4.341	0	40	CIAB	
O[C@H](c1ccc(Cl)cc1)c1ccccc1Cl	2044049	VFGVWLQSEJIIJV-CYBMUJFWSA-N	253.128	4.075	0	40	CIAB	
CCc1ccc(C(=O)CCCC2OCC(C)(C)CO2)cc1	2518089	XCAFIODIRIYLRG-UHFFFAOYSA-N	290.403	4.001	0	40	CIAB	
COc1ccc2c3c(cccc13)-c1ccccc1C2=O	4429709	RDALKUKTLLTLRR-UHFFFAOYSA-N	260.292	4.060	0	40	CIAB	
C[C@@H]1C[C@@H](C)CN(CCCSc2ccccc2)C1	4568484	NAHGSCRAUMNHIA-HUUCEWRRSA-N	263.450	4.147	0	40	CIAB	
C[C@H]1C[C@H](N(N=O)c2ccccc2)c2ccccc2N1N=O	4678950	BSZFWCDOVXSQQG-LRDDRELGSA-N	296.330	4.196	0	40	CIAB	
COC(=O)Nc1nc(-c2cccc3ccccc23)cs1	5526244	MSNFFISAVVWKEL-UHFFFAOYSA-N	284.340	4.142	0	40	CIAB	
Cc1ccccc1CNC(=O)c1ccc(C(C)C)cc1	7976963	DNRLPFPIDNKYJA-UHFFFAOYSA-N	267.372	4.048	0	40	CIAB	
CC1CCC(NC(=O)c2cc3ccccc3s2)CC1	12688285	SCZXHHHLNRUSPB-UHFFFAOYSA-N	273.401	4.210	0	40	CIAB	
O=C(O)/C=C/c1ccc(-c2cccc(Cl)c2)s1	20283755	QFQDTSSZYXGBKD-FNORWQNLSA-N	264.733	4.166	0	40	CIAB	in-vitro
CCn1ncc2c(C(F)F)cc(-c3ccc(C)cc3)nc21	20604123	PLSYRHZFUBVUDU-UHFFFAOYSA-N	287.313	4.364	0	40	CIAB	
Fc1ccc(CNc2ccccc2C(F)(F)F)cc1	21044877	JCWUQELJSDRKEP-UHFFFAOYSA-N	269.241	4.457	0	40	CIAB	
COc1ccc(C)cc1[C@H](C)Nc1ncnc2ccsc12	28624944	NGGMZDUALVKZBH-NSHDSACASA-N	299.399	4.181	0	40	CIAB	
Cc1ccc(C(=O)N(C)Cc2ccc(Cl)s2)cc1F	39995414	SMWPBLGZUAAEGT-UHFFFAOYSA-N	297.782	4.121	0	40	CIAB	
O[C@H](c1ccccc1)c1cccc(Cl)c1Cl	40244030	CCQCURDMLPWZCE-CYBMUJFWSA-N	253.128	4.075	0	40	CIAB	
Cc1cccnc1[C@H]1CCCCN1Cc1ccccc1	72211158	UFBXYVJMTVIDNN-QGZVFWFLSA-N	266.388	4.117	0	40	CIAB	
CCc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1	72331394	ADPPNXGDPBPNKK-UHFFFAOYSA-N	295.426	4.477	0	40	CIAB	
CCCN1CC=C(c2nc3cc(C(C)C)ccc3o2)CC1	73636266	MFWDGWBJRJRGTJ-UHFFFAOYSA-N	284.403	4.450	0	40	CIAB	
CCOC(=O)c1ccc(C(C)(C)C)nc1-c1ccccc1	96875495	SXYPKOFSRSQRRA-UHFFFAOYSA-N	283.371	4.223	0	40	CIAB	
Cc1noc(C2CC2)c1N[C@H](C)CCc1ccccc1F	97095488	IJZFXKZSVHJGFT-LLVKDONJSA-N	288.366	4.433	0	40	CIAB	
Cc1occc1SCc1csc([C@@H]2CCCO2)n1	131540956	IGMPLKOXPPVTPK-NSHDSACASA-N	281.402	4.188	0	40	CIAB	
CC[C@@H](N[C@@H](C)c1sccc1C)c1c(C)nn(C)c1C	133743687	LXLKCCKKMQIWDC-GXTWGEPZSA-N	291.464	4.209	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1coc2cc(O)ccc12	218708976	JACZVSRRZPFYKR-UHFFFAOYSA-N	272.687	4.023	0	40	CIAB	
C[C@@H](NC(=O)c1ccccc1Cl)c1ccc2c(c1)CCC2	223147679	RTAJSUKCXQMQSV-GFCCVEGCSA-N	299.801	4.320	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)CCc2ccc(F)cc2)cc1C	224776432	CNSKNUXBPSWGPB-HNNXBMFYSA-N	299.389	4.253	0	40	CIAB	
Cc1cc(C)cc(NC(=S)NC2(C)CCCCC2)c1	225842918	GIMVYGDULDUGAI-UHFFFAOYSA-N	276.449	4.313	0	40	CIAB	
CO[C@H](c1cccs1)c1c(C)[nH]c2ccccc12	36482	SUIBVCRELRQXIR-OAHLLOKOSA-N	257.358	4.274	0	40	CIAB	
Cc1cccc(OCC(=O)Nc2cccc3ccccc23)c1	38418	YKGGUGWTCYOWSL-UHFFFAOYSA-N	291.350	4.166	0	40	CIAB	
CC(C)(CCCOc1ccccc1)NC(=O)c1ccccc1	1654117	NMVIVZYGRCBQGT-UHFFFAOYSA-N	297.398	4.054	0	40	CIAB	
CC[C@@H](C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1	1663849	PBHOMCCEZCLALM-QGZVFWFLSA-N	284.355	4.080	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)c1ccc(OC(C)C)cc1	3566315	AXPZWONNYMWIMI-UHFFFAOYSA-N	287.334	4.174	0	40	CIAB	
C=C(c1ccc(Cl)cc1)c1ccc2c(c1)CCO2	4107077	APSIJSIHRNYPGS-UHFFFAOYSA-N	256.732	4.336	0	40	CIAB	
Cc1cc(C)c2sc(NC(=O)c3ccccc3)nc2c1	4330749	PLJRQAUDYJINJQ-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
Cc1cc(C)c(NC(=S)NCc2ccccc2)c(C)c1	5638222	IKNJGMPCFOTWAA-UHFFFAOYSA-N	284.428	4.098	0	40	CIAB	
CCCc1nc(=S)c2c3c(sc2[nH]1)C[C@@H](C)CC3	5643264	NLMPGKXHNHKMQE-QMMMGPOBSA-N	278.446	4.431	0	40	CIAB	
Cc1ccc(S[C@@H](C)C(=O)NCc2cccc(C)c2)cc1	10447541	YEQWSKOPFSGPBE-HNNXBMFYSA-N	299.439	4.100	0	40	CIAB	
CC(C)CNc1nc(-c2nc3ccccc3s2)cs1	12620302	QFJCOGAUDKFTBA-UHFFFAOYSA-N	289.429	4.488	0	40	CIAB	
Cc1ccc([C@H](C)NC(=S)Nc2ccccc2)c(C)c1	13931343	GXRLGKMUEPOUEK-AWEZNQCLSA-N	284.428	4.351	0	40	CIAB	
O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCCC1	14188386	UULMQWDWERJQFZ-UHFFFAOYSA-N	287.281	4.104	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1	14396889	HIHVYNBFBUFUGJ-ZIAGYGMSSA-N	291.435	4.056	0	40	CIAB	
CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCC(C)C	20105035	SYJQRQFZAAJYMT-CQSZACIVSA-N	299.867	4.373	0	40	CIAB	
Cc1cc(C)nc(N[C@H](C)c2cc3ccccc3o2)n1	24054641	LMGIKXBJMHHSLR-GFCCVEGCSA-N	267.332	4.013	0	40	CIAB	
C[C@H](NC(=O)c1sccc1-n1cccc1)c1ccccc1	25150109	OQYFDELQTKUJHV-ZDUSSCGKSA-N	296.395	4.030	0	40	CIAB	
O=C(C[C@@H]1C=CCC1)Nc1ccc(C(F)(F)F)cc1	39978434	HPUPSZTVJWIOPU-SNVBAGLBSA-N	269.266	4.000	0	40	CIAB	
Cc1ccc(CNC(=O)c2[nH]c3ccccc3c2Cl)cc1	40143687	XUGCHQDZNRSBNV-UHFFFAOYSA-N	298.773	4.060	0	40	CIAB	
Cc1ccc(Oc2ccc(NC(=O)N3CCCC3)cc2)cc1	45295853	QFQPBFFILUJNHL-UHFFFAOYSA-N	296.370	4.415	0	40	CIAB	
Cc1cc(C)c2nc(NCc3ccco3)sc2c1	61968140	DXHKFPQNUALRHT-UHFFFAOYSA-N	258.346	4.118	0	40	CIAB	
Cc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1	64219938	GZOCQUYNADBWMF-UHFFFAOYSA-N	270.715	4.422	0	40	CIAB	
CCCN1CCCC[C@@H]1c1ccc(NCC(C)C)nc1	72213332	KACARWZIGIOAHG-MRXNPFEDSA-N	275.440	4.087	0	40	CIAB	
Cc1nc2c(-c3cccs3)c(C)nn2c(C)c1Cl	72346428	FDFWYOAWEGIFNL-UHFFFAOYSA-N	277.780	4.036	0	40	CIAB	
CCCNc1c2c3c(cccc3n1C)C(=O)c1ccccc1-2	78546330	XLWXIHUVOWYMMI-UHFFFAOYSA-N	290.366	4.212	0	40	CIAB	
CC(C)CC1(COc2ccc(Br)cn2)CC1	95093835	UDVVGNKZSQJICH-UHFFFAOYSA-N	284.197	4.049	0	40	CIAB	
O=C(CSc1ccc(Cl)cc1)NCC1CCCCC1	223389668	GWSTWZWRCWFYMI-UHFFFAOYSA-N	297.851	4.129	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)[C@@H](C)Oc1ccc(C)cc1	224268455	NNKSYAAZKKLFTM-HZPDHXFCSA-N	291.435	4.095	0	40	CIAB	
O=C(c1cc(F)cc(C(F)(F)F)c1)C1CCCC1	575360434	DCUGIAWRRCEIFW-UHFFFAOYSA-N	260.230	4.217	0	40	CIAB	
Brc1cscc1Cc1ccccc1	1763626	MQKFCLRJEWOFKS-UHFFFAOYSA-N	253.164	4.101	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1cc(C)cc(C)c1	2378896	JVNRLXOXELNALD-UHFFFAOYSA-N	290.403	4.390	0	40	CIAB	
COC(=O)[C@@]1(C)CC[C@H](CCc2ccccc2)C1(C)C	3846217	JOLMEGIGGGABOB-MAUKXSAKSA-N	274.404	4.235	0	40	CIAB	biogenic
Nc1oc2ccccc2c(=O)c1-c1cccc2ccccc12	5031627	PKMZOUWEZJFSOT-UHFFFAOYSA-N	287.318	4.195	0	40	CIAB	
O=C(Cc1ccsc1)Nc1cccc2ccccc12	6152815	FOUKQQGLSATFIN-UHFFFAOYSA-N	267.353	4.083	0	40	CIAB	
C[C@H]1C[C@H](C)CN(C(=S)Nc2ccc(Cl)cc2)C1	6469203	GUYIESZPBFEICA-QWRGUYRKSA-N	282.840	4.015	0	40	CIAB	
O=C(Nc1cccc(F)c1)c1cc2c(s1)CCCCC2	7917681	XSQBPMMQEBZJKO-UHFFFAOYSA-N	289.375	4.408	0	40	CIAB	
Cc1ccc(NC(=O)CCc2ccccc2F)cc1Cl	8267797	DWWHDQGUIMSKCO-UHFFFAOYSA-N	291.753	4.359	0	40	CIAB	
Cc1cc(C)cc(OCCC(=O)Nc2ccc(C)cc2C)c1	11637484	INIRCGUABRUDEC-UHFFFAOYSA-N	297.398	4.328	0	40	CIAB	
COc1ccc(OC)c(/C=C\c2ccnc3ccccc23)c1	17326378	SKSPBGAEBWSFCS-FPLPWBNLSA-N	291.350	4.422	0	40	CIAB	
CCOc1ccccc1NC(=O)c1ccccc1OC(C)C	20289684	YDYHZAITAJCEKA-UHFFFAOYSA-N	299.370	4.125	0	40	CIAB	
COc1ccc(CNc2ccc(C)cc2Cl)cc1	20366627	MAGDDWIOTSNMBS-UHFFFAOYSA-N	261.752	4.269	0	40	CIAB	
CCc1ccc(-c2n[nH]c(Nc3ccc(Cl)cc3)n2)cc1	20411698	BQPZRUDSNOZRTM-UHFFFAOYSA-N	298.777	4.431	0	40	CIAB	
COc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1CC=CCC1	24005675	BTXUFOAFTLWRPX-ZDUSSCGKSA-N	287.403	4.288	0	40	CIAB	
CCc1c(Cl)nc(-c2ccccc2)nc1Cl	25493164	IRDIXCNNPSHTMT-UHFFFAOYSA-N	253.132	4.013	0	40	CIAB	
C[C@H]1C[C@H]1c1ccc(CN(C)Cc2nc3ccccc3o2)o1	32843178	CGLPBMCQVONYBA-GXTWGEPZSA-N	296.370	4.176	0	40	CIAB	
CC[C@H](C(=O)c1cc(OC)ccc1OC)c1ccccc1	36940104	XTPJEJRMUYJJDG-HNNXBMFYSA-N	284.355	4.080	0	40	CIAB	
COc1ccc2[nH]cc(C(=O)c3ccc(Cl)cc3)c2c1	37364293	FMJNDKQCVQSTON-UHFFFAOYSA-N	285.730	4.061	0	40	CIAB	
Clc1ccc(Cl)c(-c2ccnc(Cl)n2)c1	38580236	KFPPQQQRVPJYOZ-UHFFFAOYSA-N	259.523	4.104	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@@H](CC)Oc1cccc2ccccc12	38752976	CDNNGDXKGWKOPZ-WMLDXEAASA-N	299.414	4.302	0	40	CIAB	
CCc1cccc2sc(NCc3ccccc3)nc12	42379489	WVHMJQSSDKYSOB-UHFFFAOYSA-N	268.385	4.471	0	40	CIAB	
CCCCCOc1ccc(Br)cc1C(C)=O	48087050	KREPZTCIOMKNGT-UHFFFAOYSA-N	285.181	4.221	0	40	CIAB	
Cc1ccc(SCC(=O)NC(C)(C)CC(C)(C)C)cc1	59241096	NBTYWCAYMVNEAN-UHFFFAOYSA-N	293.476	4.418	0	40	CIAB	
CCCCNc1ccc([C@@H]2CCCN2CC(C)C)cn1	72213661	MSPDDRAIOZEXCA-INIZCTEOSA-N	275.440	4.087	0	40	CIAB	
Cc1cc(Cl)ncc1[C@H]1CCCN1Cc1ccccc1	72217830	MGKLHUXJKVUUQR-MRXNPFEDSA-N	286.806	4.381	0	40	CIAB	
Cc1cc([C@H]2CCCN2Cc2ccccc2)cnc1S	72218250	RCCGEHJVOKVJCE-MRXNPFEDSA-N	284.428	4.016	0	40	CIAB	
CCOc1ccc(NCc2ccc(OC)c(Cl)c2)cc1	86583427	JGZIHFLSQUGINM-UHFFFAOYSA-N	291.778	4.359	0	40	CIAB	
COc1cc([C@@H](C)NCc2ccsc2)ccc1SC	95420297	RAFDELSWQZSACE-LLVKDONJSA-N	293.457	4.329	0	40	CIAB	
C[C@@H](NC(=O)c1c(F)cccc1Cl)[C@H]1C[C@H]2CC[C@H]1C2	105120251	LTGSXHRMQRWXAE-NOOOWODRSA-N	295.785	4.034	0	40	CIAB	
Cc1c(Cl)cccc1-n1cccc1CNCC(C)C	223685630	YOUYMMWUYTVOAW-UHFFFAOYSA-N	276.811	4.185	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)[C@H](C)Oc1cccc(C)c1	224133487	VRGZLDKLQWUOGY-JKSUJKDBSA-N	291.435	4.095	0	40	CIAB	
CSc1ccccc1C(=O)NC(C)(C)Cc1ccccc1	225008936	RKGUXBCXTNTSOJ-UHFFFAOYSA-N	299.439	4.160	0	40	CIAB	
CCC[C@@H]1CC[C@@H]2[C@@H](O1)c1cccc(O)c1OC2(C)C	257217869	DAYFRSWKLBWVSS-KYOSRNDESA-N	276.376	4.200	0	40	CIAB	
COc1cc(C=O)cc2c1N(CC(C)C)C(C)(C)C[C@H]2C	260624981	XEWWWORMFTVHST-CYBMUJFWSA-N	289.419	4.256	0	40	CIAB	
S=C(NCCSC1CCCCC1)Nc1ccccc1	409028579	PJRWCPIUQRNHQN-UHFFFAOYSA-N	294.489	4.039	0	40	CIAB	
CC(C)(C)Oc1ccc(C(=O)C(Cl)(Cl)Cl)cc1	575357535	JJPHOWUVSMBRFH-UHFFFAOYSA-N	295.593	4.417	0	40	CIAB	
CC(C)c1cc(N2CCCC[C@@H]2C)nc2c(N)cccc12	685938004	GMSMWIZBPQLXPE-ZDUSSCGKSA-N	283.419	4.319	0	40	CIAB	
Cc1ccc(CNC(=O)c2cccc3ccccc23)cc1	362184	VZBOCILOFJJQFP-UHFFFAOYSA-N	275.351	4.078	0	40	CIAB	
Cc1ccc2c(c1)[C@H]1OCC[C@@H]1[C@H](c1cccs1)N2	377066	IHRUTULGRMGZGQ-LYRGGWFBSA-N	271.385	4.301	0	40	CIAB	
Cc1sc2ncnc(N[C@@H]3CCCC[C@@H]3C)c2c1C	411195	CHWGGICSJSJVAT-JOYOIKCWSA-N	275.421	4.299	0	40	CIAB	
CC1=CC(C)(C)N=C2SC(c3ccc(Cl)cc3)=NN12	1626327	XVWKBEBKZMDXKW-UHFFFAOYSA-N	291.807	4.102	0	40	CIAB	
c1ccc(CSc2nc(-c3ccccc3)c[nH]2)cc1	1677627	WKURYOCOUMGPSD-UHFFFAOYSA-N	266.369	4.369	0	40	CIAB	
Cc1ccc(NC(=O)c2c(F)cccc2F)c(Cl)c1	3430059	WNNTXFWTECWTSC-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H]2CCCC[C@@H]2C)cc1C	3438106	BZLPFFKGBJXKGN-SWLSCSKDSA-N	276.449	4.169	0	40	CIAB	
Sc1ncnc2cc(-c3ccc(Cl)cc3)sc12	4200417	ZTSXDJVKCHDFOQ-UHFFFAOYSA-N	278.789	4.300	0	40	CIAB	
CCc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1	6356209	CSXVZGAGIIPBQB-UHFFFAOYSA-N	269.432	4.307	0	40	CIAB	
O=C(O)c1c(OCc2cccc(F)c2)ccc2ccccc12	7603979	VBKOAACXFZSDDQ-UHFFFAOYSA-N	296.297	4.256	0	40	CIAB	
Cc1ccc(-c2csc3ncnc(NC4CC4)c23)cc1	8148434	RVXREANPDWVGPC-UHFFFAOYSA-N	281.384	4.241	0	40	CIAB	
O=C(Cc1ccc2ccccc2c1)Nc1ccccc1	8205647	SOSAGFOZXUDQEH-UHFFFAOYSA-N	261.324	4.021	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc3c(c2)CCC3)c(C)n1C1CC1	8882524	BQWCAXYDTZTRBX-UHFFFAOYSA-N	294.398	4.181	0	40	CIAB	
CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(C)cc1C	14022343	REHFEEIQYSVACX-SFHVURJKSA-N	297.398	4.408	0	40	CIAB	
Clc1cccc(CNC2CCCCC2)c1Cl	16383879	WBJWTZNCWUUGLL-UHFFFAOYSA-N	258.192	4.416	0	40	CIAB	
Cn1cccc1C(=O)CSc1ccc2ccccc2c1	23431008	BPKGZKBBUUREKQ-UHFFFAOYSA-N	281.380	4.153	0	40	CIAB	
C[C@@H](NC(=O)C1CCCC1)c1ccc(Cl)cc1Cl	23555575	AWFOICRUVLUEBN-SECBINFHSA-N	286.202	4.361	0	40	CIAB	
Cc1cc(NC(=O)Nc2ccccc2C)n(C2CCCC2)n1	28305847	LMKJWPMSGMPTLG-UHFFFAOYSA-N	298.390	4.259	0	40	CIAB	
Fc1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1	30824054	YJOXTLKQQDGBKH-UHFFFAOYSA-N	274.682	4.196	0	40	CIAB	
Cc1cc([C@@H](C)NC(=O)C(C)(C)c2ccccc2)c(C)o1	60138378	QPRJEFAWOMNTFU-CYBMUJFWSA-N	285.387	4.051	0	40	CIAB	
CSc1ccc(C)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1	95463136	MUNJTZGWVHLJIB-CVEARBPZSA-N	297.423	4.459	0	40	CIAB	
CCN1c2cc(Cl)c(C(=O)O)cc2C(C)=CC1(C)C	223794015	JNEKLLTWPLNYHL-UHFFFAOYSA-N	279.767	4.060	0	40	CIAB	
Clc1ccc2cccnc2c1OCc1ccccc1	225389491	BPFAXFZXFFNEIC-UHFFFAOYSA-N	269.731	4.467	0	40	CIAB	
Cc1ccnc(Nc2c(Cl)cccc2Cl)c1	228955595	VZCHRWIOYCENIO-UHFFFAOYSA-N	253.132	4.440	0	40	CIAB	
c1ccc(CNCC23CCC4C[C@@H](C[C@@H](C4)C2)C3)cc1	1511038	WMXRFRSPFVJKRZ-FXSDRFNOSA-N	269.432	4.383	0	40	CIAB	
CCC(CC)C(=O)O[C@H](C)COc1ccccc1Cl	1583844	QEGPIGXXTMIGHB-LLVKDONJSA-N	284.783	4.087	0	40	CIAB	
O=C(c1ccc(CN2CCCCC2)cc1)c1ccccc1F	2514520	KPSZNZQNDRJODV-UHFFFAOYSA-N	297.373	4.043	0	40	CIAB	
COc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1	4003367	DPXGPVPBTVSMSU-WEVVVXLNSA-N	277.323	4.119	0	40	CIAB	biogenic
Cc1ccc(C)c([C@H]2NCc3ccccc3-n3cccc32)c1	4126370	SFBYAHFYPFOCED-HXUWFJFHSA-N	288.394	4.287	0	40	CIAB	
O=C(O)c1ccc(/C=C/c2nc3ccccc3s2)cc1	5130045	IHVKYMAJJCTQAT-JXMROGBWSA-N	281.336	4.165	0	40	CIAB	
CC[C@@]12C=CCN(CCc3c([nH]c4ccccc34)/C=C\1)C2	5824101	MSGYVJRBNLKUPF-SCEWNMGZSA-N	278.399	4.005	0	40	CIAB	
Cc1cc(SC[C@@H]2CCCCO2)nc2ccccc12	6822370	MVQOWUJGDUPXQJ-ZDUSSCGKSA-N	273.401	4.204	0	40	CIAB	
Cc1ccc([C@H](NC(=O)c2ccco2)c2ccccc2)cc1	8230604	NMIDQTCUOYHEND-GOSISDBHSA-N	291.350	4.107	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1ccc(F)cc1Cl	12766338	CHGJIOJIRGHGIV-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
Fc1cccc(Nc2nc3ccc(Cl)cc3o2)c1	12974442	GXZXPKGYCZEVSS-UHFFFAOYSA-N	262.671	4.364	0	40	CIAB	
COc1ccccc1-c1ccc(Br)cc1	34497307	DVFZTLPDJYSVOQ-UHFFFAOYSA-N	263.134	4.125	0	40	CIAB	
C[C@@H]1CCCCN1C(=O)Nc1ccc(C(F)(F)F)cc1	40097896	MQULVYQZDJMBDK-SNVBAGLBSA-N	286.297	4.112	0	40	CIAB	
O=C(CCc1ccccc1)N1CCC[C@H]1c1ccsc1	40107720	OWRIJKWLDOWGOE-INIZCTEOSA-N	285.412	4.044	0	40	CIAB	
Cc1ccc([C@@H](O)c2cccc(Br)c2)c(C)c1	40245915	IGTWKBIEVWEKRS-HNNXBMFYSA-N	291.188	4.148	0	40	CIAB	
CC(C)c1ccccc1NC(=O)N(C)Cc1ccc(O)cc1	48332102	PFKKPCDNCBJOCI-UHFFFAOYSA-N	298.386	4.180	0	40	CIAB	
O=C(Cc1ccccc1)c1cccc(OC(F)(F)F)c1	61703284	RSYGMRLPEAJRJM-UHFFFAOYSA-N	280.245	4.011	0	40	CIAB	
CCOc1cc(CNCC(C)C)ccc1O[C@H](C)CC	62731173	FTVDDWLOMOZIMX-CQSZACIVSA-N	279.424	4.008	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(N)cc2Cl)cc1Cl	63021005	GAOJVKRJDZWRAO-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CC(C)(C)Oc1ccc(Cl)cc1Br	71766070	CMVKXFGMMCMZDG-UHFFFAOYSA-N	263.562	4.280	0	40	CIAB	
Cc1ccc(C[S@](=O)Cc2csc(C(C)C)n2)cc1	72076010	RAEBPVFQVLUOCH-LJQANCHMSA-N	293.457	4.024	0	40	CIAB	
O=C(OCc1ccccc1)N1CCCC[C@@H]1c1ccco1	72221571	ZSJVBWIGCPJKPJ-OAHLLOKOSA-N	285.343	4.143	0	40	CIAB	
CCC[C@@H](O)c1nc2ccccc2n1CC1CCCCC1	76556501	JEVPVBCUTHCYQM-QGZVFWFLSA-N	286.419	4.450	0	40	CIAB	
CCNc1nnc(S[C@@H](CC)c2ccc(F)cc2)s1	78824881	HWQFPYHOFKYMMT-NSHDSACASA-N	297.424	4.352	0	40	CIAB	
CC(=O)c1ccc2cc(OCc3nc(C)c(C)o3)ccc2c1	79013829	KCCGOYIWECGYHF-UHFFFAOYSA-N	295.338	4.226	0	40	CIAB	
CCCN(c1ccc(Oc2ccccc2)cc1)[C@@H](C)C(=O)O	224999815	DGANEVQGAVCAEK-AWEZNQCLSA-N	299.370	4.168	0	40	CIAB	
C[C@H](COC(=O)/C=C\c1ccccc1)c1ccccc1	299888801	YFASFILHGJEASD-WIDZWVOGSA-N	266.340	4.047	0	40	CIAB	
CC1(C)[C@H](c2ccc(F)cc2)CCN1C(=O)CC1CCC1	529949292	RYEPTCDRIMMOSN-INIZCTEOSA-N	289.394	4.110	0	40	CIAB	
CCCCCc1nn2cc(-c3ccc(C)cc3)nc2s1	1740798639	WPJMDBXIQFQZDJ-UHFFFAOYSA-N	285.416	4.499	0	40	CIAB	
CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1	320422	YMKNFZIIWYENGN-UHFFFAOYSA-N	293.395	4.318	0	40	CIAB	
CSc1ncccc1C(=O)Nc1cc(Cl)ccc1C	515929	BUBIPELDAUNFOB-UHFFFAOYSA-N	292.791	4.018	0	40	CIAB	
CCC[C@@H]1OCC(Cl)(Cl)[C@@H](c2ccccc2)O1	1602476	VVOZKLVUQSGCSJ-VXGBXAGGSA-N	275.175	4.075	0	40	CIAB	
CC(C)CN[C@@H](Cc1ccccc1)c1ccccc1	1667016	MDCAXCVWFHKLAO-SFHVURJKSA-N	253.389	4.216	0	40	CIAB	
CC[C@@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN12	4660161	AEXATHOGTQMFED-BBRMVZONSA-N	284.384	4.028	0	40	CIAB	
CCCCC/C(=C/c1ccccc1)[C@@H]1OC[C@H](C)O1	4692670	ZPFONCVCIDIULW-MZJNGDHJSA-N	260.377	4.412	0	40	CIAB	
Clc1ccc(-c2cc(-n3cnc4ccccc43)[nH]n2)cc1	6651573	CNDVAMRGESAXAP-UHFFFAOYSA-N	294.745	4.069	0	40	CIAB	
COc1ccc(C)cc1NC(=O)c1ccc2c(c1)CCCC2	6789180	HEUUBTTVBWDOLO-UHFFFAOYSA-N	295.382	4.135	0	40	CIAB	
Cc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1	7586331	AATZNJKYKNTOQR-CSKARUKUSA-N	261.324	4.419	0	40	CIAB	
CC1(C)CCc2c(ncc3[nH]c4ccccc4c23)C1	8236396	KPNUHXSBIPHPLV-UHFFFAOYSA-N	250.345	4.231	0	40	CIAB	
Cc1cc(C)cc(O[C@H](C)C(=O)Nc2cc(C)ccc2C)c1	8492291	KADMYNSDOMCMBQ-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
COc1cccc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)c1	8534876	UDDSPURBOAWCBH-RRCMXIFQSA-N	299.458	4.390	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)Nc2noc3ccccc23)cc1	9667582	NVPCBWVGNSULML-UHFFFAOYSA-N	294.354	4.378	0	40	CIAB	
CCCc1ccc(NC(=O)C2(c3ccccc3)CC2)cc1	12905544	IDDSJDJZTJPNTL-UHFFFAOYSA-N	279.383	4.309	0	40	CIAB	
COc1ccc(-c2cc(-c3ccc(OC)cc3)on2)cc1	13640852	OFUJZKSPFSYMPL-UHFFFAOYSA-N	281.311	4.026	0	40	CIAB	
CCCCNC(=S)Nc1cc(C(C)(C)C)ccc1OC	13794170	GYBUBWUMGNLOMF-UHFFFAOYSA-N	294.464	4.079	0	40	CIAB	
CC(C)c1ccc2c(c1)[C@H](c1ccccc1)NCC2	19625938	HTYZPWQHZUGYLM-SFHVURJKSA-N	251.373	4.045	0	40	CIAB	
CCCCCC(=O)N[C@@H](C)c1cc2cccc(OC)c2o1	25199437	AOEBELCEUBNKQC-LBPRGKRZSA-N	289.375	4.199	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccc(F)cc2F)C1(C)C	27064113	YRXIRLDWPMNODD-RISCZKNCSA-N	279.330	4.142	0	40	CIAB	
CCc1ccc(CNC(=O)Nc2ccc(C)cc2C)s1	45950480	KUKQCNONOUTCEO-UHFFFAOYSA-N	288.416	4.249	0	40	CIAB	
Fc1ccc(NCc2cc(-c3ccccc3)no2)cc1	73623419	OYTFNJRXZSUUOV-UHFFFAOYSA-N	268.291	4.093	0	40	CIAB	
Clc1ccc(CNc2ccccc2Cl)cn1	78641155	VUBVXXKMMTTWGL-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
CSc1ccc([C@@H](C)NCc2scnc2C)cc1F	95967736	HMRFVICIVQRQBK-SECBINFHSA-N	296.436	4.163	0	40	CIAB	
C[C@]12CC3CC(C(=O)Nc4cccnc4)(C1)C[C@](C)(C3)C2	100798097	QQFVJRHZQXSBFK-KJFXSAIASA-N	284.403	4.017	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1C	223251119	JTEPRHYOPVYZAS-OAHLLOKOSA-N	293.410	4.283	0	40	CIAB	
CC(C)Oc1c(Br)cc(C(C)(C)C)cc1C=O	225276246	YGBKBAWHGCBEJV-UHFFFAOYSA-N	299.208	4.346	0	40	CIAB	
CCOC(=O)CCCC(=O)c1ccc(C)c2ccccc12	575358743	PJMMHJDWZBMRGI-UHFFFAOYSA-N	284.355	4.064	0	40	CIAB	
C[C@@H]1CCCC[C@H](OC(=O)c2c[nH]c3ccccc23)C1	584577129	DAQZWLHKIIKKBM-OLZOCXBDSA-N	271.360	4.294	0	40	CIAB	
COc1ccccc1N[C@H]1C[C@@H](C)Nc2c(C)cccc21	1477294	CMVPMAVSRLNZAF-CJNGLKHVSA-N	282.387	4.361	0	40	CIAB	
S=C(S)N(C1CCCCC1)C1CCCCC1	1736035	PEEFBAYDEKJSPE-UHFFFAOYSA-N	257.468	4.169	0	40	CIAB	
O=C(CCc1cccc(Cl)c1)c1ccc(F)cc1F	2517256	OGQSBCYMCXUHBD-UHFFFAOYSA-N	280.701	4.434	0	40	CIAB	
CCCCCOc1ccc(C(=O)CCCCC(=O)O)cc1	2579991	QOYOSYJDXGDFLI-UHFFFAOYSA-N	292.375	4.083	0	40	CIAB	
C[n+]1c(/C=C/C=C\c2ccccc2)sc2ccccc21	8580743	ICSAXDKCCTYWSW-ZCVSKNPDSA-N	278.400	4.452	0	40	CIAB	
Cc1cccc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)c1	8722877	RBKOQNMWABSOLC-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
Cc1ccccc1NC(=O)CCc1ccc(Cl)cc1	10745561	XUOPOGIBXIUUCU-UHFFFAOYSA-N	273.763	4.220	0	40	CIAB	
Cc1ccc(/C=C/C(=O)NCCCc2ccc(C)cc2)cc1	13668570	REYPEEQBHFPVAT-BUHFOSPRSA-N	293.410	4.066	0	40	CIAB	
CCOc1ccc(OCC)c(C(=O)Nc2ccccc2C)c1	14095965	ULYBFURPYCOQRI-UHFFFAOYSA-N	299.370	4.045	0	40	CIAB	
O=C(CCCc1cccs1)Nc1cccc2ncccc12	15979541	MTPOVMGXWHDLLJ-UHFFFAOYSA-N	296.395	4.258	0	40	CIAB	
CC(C)(C)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)nc1	20341575	VZZCTHZHGLBWQT-OLZOCXBDSA-N	294.826	4.070	0	40	CIAB	
FC(F)(F)c1ccnc(Sc2ccc(Cl)cc2)n1	24985430	APJHHZFUICOLKG-UHFFFAOYSA-N	290.697	4.300	0	40	CIAB	
O=[N+]([O-])/C=C\c1c(-c2ccc(F)cc2)[nH]c2ccccc12	33376631	YWDLOHOHROOWTE-KTKRTIGZSA-N	282.274	4.221	0	40	CIAB	
CC(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1	80834202	WLAXSOYHIZOKRI-UHFFFAOYSA-N	271.263	4.032	0	40	CIAB	
Cc1ccccc1[C@@H](C)CC(=O)Nc1ccccc1[C@H](C)O	95465487	KXJRNVSWZMPZGY-GJZGRUSLSA-N	297.398	4.181	0	40	CIAB	
C[C@H](C(=O)Nc1ccc(O)cc1F)c1cc2ccccc2o1	95468976	OPPLWQYMFJIROZ-JTQLQIEISA-N	299.301	4.020	0	40	CIAB	
CC[C@H](C)[C@@H](C)NCCCCOCCc1ccccc1	95967350	MHYUWXPGJZIABK-DLBZAZTESA-N	277.452	4.050	0	40	CIAB	
Cc1ccc(SCc2cc(O)n(-c3ccccc3)n2)cc1	100070076	KHGIBRJXUFVDHF-UHFFFAOYSA-N	296.395	4.179	0	40	CIAB	
O=C(c1ccc2ccccc2c1)C(F)(F)Br	199619399	MACBFJMVPMXOQN-UHFFFAOYSA-N	285.087	4.010	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2cc(C)ccc2C)cc1	223315229	SJNGCIRSXWDCOM-HNNXBMFYSA-N	267.372	4.103	0	40	CIAB	
CCc1ccccc1NC(=O)CCc1ccc(OC)c(C)c1	223558825	UJJPBOXMZKZNQC-UHFFFAOYSA-N	297.398	4.137	0	40	CIAB	
C[C@@H]1N[C@@H]2CC(C)(C)CC[C@H]2c2c1[nH]c1ccccc21	245231552	GAYOPOORDLRTFT-NJZAAPMLSA-N	268.404	4.494	0	40	CIAB	
O=C1O[C@H](Nc2ccc(Cl)cc2Cl)c2ccccc21	100270	GMQJFOQBWANULT-ZDUSSCGKSA-N	294.137	4.275	0	40	CIAB	
O=C(Nc1cccc2c(-c3ccccc3)ccnc12)C1CC1	265525	XMBOPVBUBGHPQV-UHFFFAOYSA-N	288.350	4.250	0	40	CIAB	
CSc1nc(SC)c2c3c(sc2n1)CCCC3	348218	MINCHYZAHHCVNR-UHFFFAOYSA-N	282.459	4.014	0	40	CIAB	
O=C(Oc1ccc2ccc(O)cc2c1)c1cccc(Cl)c1	365139	LXFLNAWWHVTENV-UHFFFAOYSA-N	298.725	4.418	0	40	CIAB	
COc1cccc(C(=O)Nc2ccc(Cl)cc2Cl)c1	3093830	WKANSJRKMGWASI-UHFFFAOYSA-N	296.153	4.254	0	40	CIAB	
Fc1ccc(-c2csc(NC3CCCC3)n2)cc1	3392659	SHHFJENZJFGGLT-UHFFFAOYSA-N	262.353	4.304	0	40	CIAB	
Cc1ccsc1-c1nnc(-c2sccc2C)o1	3848434	VMHVEZUMPOAPKC-UHFFFAOYSA-N	262.359	4.143	0	40	CIAB	biogenic
CCCCOc1ccc2c(C)c(CC(C)C)c(=O)oc2c1	3901074	IHENZWFDFXXWPL-UHFFFAOYSA-N	288.387	4.479	0	40	CIAB	
S=C(c1ccccc1)N1CCC(Cc2ccccc2)CC1	4723637	QTEDBHKOMKXCJE-UHFFFAOYSA-N	295.451	4.317	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)Cc1cccc2ccccc12	5617660	ZGKNRTXEAMRKIX-UHFFFAOYSA-N	293.341	4.469	0	40	CIAB	
CCc1nc2ccc(C(=O)Nc3ccc(C)cc3)cc2s1	5674514	CFKCJDQKURNQGM-UHFFFAOYSA-N	296.395	4.419	0	40	CIAB	
Cc1ccccc1NC(=O)c1ccc2c3c(cccc13)CC2	10403713	ZAJUTRWUVNTGEK-UHFFFAOYSA-N	287.362	4.499	0	40	CIAB	
Cc1ccc2[nH]c(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)cc2c1	14008846	BIUHSRCIPGVAMP-UMVBOHGHSA-N	284.403	4.031	0	40	CIAB	
Cc1ccc(-c2cc(-c3ccc(C)cc3)n(C)n2)cc1	16990359	YFGMFWXKCXJOIY-UHFFFAOYSA-N	262.356	4.371	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)c1cc(F)ccc1F	22568934	YBMVNLGLRPNJEA-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
CCc1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1	23624173	HACNSIKXXLQGSH-HZPDHXFCSA-N	283.346	4.130	0	40	CIAB	
Cc1cnn(CC(=O)Nc2c(C(C)C)cccc2C(C)C)c1	54850943	PCQASNAVUHFQSO-UHFFFAOYSA-N	299.418	4.077	0	40	CIAB	
C[C@H]1[C@H](c2ccccc2)c2c(c3ccccc3n2C)CN1C	68605826	NHKUQXJCMOQRAU-IFXJQAMLSA-N	290.410	4.144	0	40	CIAB	
CCOc1ccc([C@@H]2CCCCN2Cc2ccccc2)cn1	72211805	CUDDBBQLJZJIOU-SFHVURJKSA-N	296.414	4.208	0	40	CIAB	
O=C1CCC[C@@H](Sc2ccccc2Br)C1	82818367	ZNLXKRVCQSKEGE-SNVBAGLBSA-N	285.206	4.053	0	40	CIAB	
Cc1cc(NC(=O)c2oc3c(C)cccc3c2C)cc(C)n1	84230399	DNPXCDOTJUFYAH-UHFFFAOYSA-N	294.354	4.314	0	40	CIAB	
CO[C@@H](C)c1nc(Cl)cc(-c2ccc(C)cc2C)n1	96529171	IFSAICWNXASGJY-NSHDSACASA-N	276.767	4.121	0	40	CIAB	
O=C(Nc1cccc2ccccc12)[C@H]1C[C@@H]2CC[C@@H]1C2	100672378	OBQADDOTFUGUDI-XPKDYRNWSA-N	265.356	4.215	0	40	CIAB	
O=C(Nc1ccccc1)O[C@@H]1C[C@@H]2C[C@@H]1[C@@H]1CCC[C@@H]21	169305151	BSSGYMIQTPTXKN-RBRCJPGISA-N	271.360	4.060	0	40	CIAB	
O=C1CCCC[C@@H]1[C@H]1CCCCCN1Cc1ccccc1	217464014	SAESRSLNLIIPIA-QZTJIDSGSA-N	285.431	4.191	0	40	CIAB	
COc1ccc2nc(C(F)(F)F)c(C(C)C)c(O)c2c1	685938088	JIXCATKRSAAWME-UHFFFAOYSA-N	285.265	4.091	0	40	CIAB	
CC1=CC[C@@H]2C[C@H]1[C@H](c1ccccc1O)OC2(C)C	519436	LIKHVQFAUNUPDS-XPKDYRNWSA-N	258.361	4.215	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1ccc(CC)cc1	2580357	GLJQDLOUBWZMFD-UHFFFAOYSA-N	290.403	4.335	0	40	CIAB	
Cc1ccc(Nc2nc3c(s2)CCCC3)c(C)c1	3176972	UQJOKZPPMJDPQX-UHFFFAOYSA-N	258.390	4.382	0	40	CIAB	
CC(C)(C)C1CCC(OC(=O)c2cccnc2Cl)CC1	3258298	VPVBHHONBITVKF-UHFFFAOYSA-N	295.810	4.497	0	40	CIAB	
COc1ccc(C(=O)CNc2ccccc2C(C)(C)C)cc1	3273043	SHPWXFJUGOCNKU-UHFFFAOYSA-N	297.398	4.288	0	40	CIAB	
FC(F)(F)c1cccc(Cc2cnc(S)s2)c1	3434854	KSKLCIRNUOFDPY-UHFFFAOYSA-N	275.320	4.041	0	40	CIAB	
CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2cccc3cc[nH]c23)C1	5349937	YXELWVOQOFNVTK-LIRRHRJNSA-N	296.414	4.209	0	40	CIAB	
O=C(O)[C@@H](Sc1ccc2ccccc2n1)c1ccccc1	6816412	QUDYIIXWNCAAQA-INIZCTEOSA-N	295.363	4.153	0	40	CIAB	
CCc1nnc(SCc2cccc3ccccc23)o1	7605152	POWFHWPQGWHMMT-UHFFFAOYSA-N	270.357	4.078	0	40	CIAB	
CC(=O)c1ccc(OCc2cc(-c3cccs3)on2)cc1	8735620	TULPMRKEQPZKON-UHFFFAOYSA-N	299.351	4.185	0	40	CIAB	
Cc1ccc2oc(C(=O)Nc3ccc(C)c(C)c3)cc2n1	8793877	RGMHIELVSZXJGL-UHFFFAOYSA-N	280.327	4.005	0	40	CIAB	
Cc1cc(C)cc(NC(=O)[C@H]2Cc3ccc(C)cc3S2)c1	11424780	NWABQLDMSADTQF-QGZVFWFLSA-N	297.423	4.267	0	40	CIAB	
CC(C)NC(=S)Nc1ccccc1-c1ccccc1	13841488	JDPKCXQHFNNGEH-UHFFFAOYSA-N	270.401	4.048	0	40	CIAB	
O=C(Nc1ccncc1)Nc1cc(Cl)cc(Cl)c1	20534610	HZLIOPCZGQSSRZ-UHFFFAOYSA-N	282.130	4.032	0	40	CIAB	
CCc1ccccc1NC(=O)C1(c2ccc(F)cc2)CC1	21695474	HSOATEYSSMQLHB-UHFFFAOYSA-N	283.346	4.058	0	40	CIAB	
O=C(O)c1ccc2nc(-c3ccc(Cl)cc3)sc2c1	31894248	QWZONVQCRUTIIN-UHFFFAOYSA-N	289.743	4.315	0	40	CIAB	
Cc1ccc(-c2cc(CN(C)c3ccccc3)on2)cc1	32923741	GMZMQTCULRIGDS-UHFFFAOYSA-N	278.355	4.286	0	40	CIAB	
COc1cc(CNc2ccc(C)cc2)cc(Cl)c1OC	37215795	ADVRDDJQQVWGKC-UHFFFAOYSA-N	291.778	4.278	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N[C@@H](C)c1ccccc1	40095927	YSIJDMDRXXUOML-AWEZNQCLSA-N	282.387	4.440	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccc(Oc3ccccc3)cc2)o1	40245258	CWWXJQNJLHULQH-SFHVURJKSA-N	280.323	4.462	0	40	CIAB	
CCc1ccc([C@@H](O)c2cccc3ccccc23)cc1	40254872	RMBWTTLKUNLBFP-LJQANCHMSA-N	262.352	4.484	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1ccc(Cl)nc1	72211467	NQMBOVPFONOINH-CYBMUJFWSA-N	252.789	4.062	0	40	CIAB	
CCCCc1ccc(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1	95633982	VGYDAQOGWYLUPM-CVEARBPZSA-N	288.387	4.103	0	40	CIAB	
CCCCCOc1cc(Br)ccc1F	95915420	LRVAIRDNPIWWNV-UHFFFAOYSA-N	261.134	4.157	0	40	CIAB	
Brc1ccc(N2CCc3ccccc3C2)cc1	95915777	NCGNJJRGLWENIQ-UHFFFAOYSA-N	288.188	4.012	0	40	CIAB	
O=C(Oc1ccc(-c2nccs2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2	106144468	LIXLIDGNOBKXMP-CORIIIEPSA-N	299.395	4.152	0	40	CIAB	
Cc1sc2nc(=S)n(-c3ccccc3)c(O)c2c1C	136512004	XXOSESAFNXIZBV-UHFFFAOYSA-N	288.397	4.139	0	40	CIAB	
Cc1ccc(CC(=O)N[C@@H](C)c2ccc(C)c(C)c2)cc1C	218809758	SEVQTOGQEGRUFT-KRWDZBQOSA-N	295.426	4.340	0	40	CIAB	
Cc1ccc(C)c(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)c1	223251246	ALTDVHHGNCWASR-OAHLLOKOSA-N	293.410	4.283	0	40	CIAB	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@@]12O	253617538	UFWLHXXEDJTCFL-QKAVBZAFSA-N	290.447	4.103	0	40	CIAB	
CCc1ccc2c(=O)c(C(C)C)c(C3CC3)[nH]c2c1	685938695	RQFBJTSPMIPHNB-UHFFFAOYSA-N	255.361	4.091	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)Nc2cccc(F)c2)cc1	128556	ZLDILRFFFZHHPM-UHFFFAOYSA-N	271.335	4.376	0	40	CIAB	
CCC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1	1513286	DBBGXDJFOKFYAN-UHFFFAOYSA-N	282.368	4.312	0	40	CIAB	
COc1cc([C@H]2C[C@H]3C[C@@H]2[C@H](C)C3(C)C)ccc1O	2128372	NUEKYQUPPRJHFP-IGHBBLSQSA-N	260.377	4.187	0	40	CIAB	
O=C(O)CCCCCC(=O)c1ccc(Cl)c(Cl)c1	2579864	RXLFAYPUBIARCU-UHFFFAOYSA-N	289.158	4.211	0	40	CIAB	
CCOC(=O)CCCCC(=O)c1ccc(C(C)C)cc1	2580365	WHUXVYMLJIDVMG-UHFFFAOYSA-N	276.376	4.116	0	40	CIAB	
Nc1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1	3014125	VAZCQOJHXOYNNW-UHFFFAOYSA-N	288.350	4.188	0	40	CIAB	
Cc1cccc(-c2nnc(-c3ccc(Cl)cc3)o2)c1	3095104	OMOWNHFRBPYQIE-UHFFFAOYSA-N	270.719	4.365	0	40	CIAB	
CC[C@@H](O)C[C@H](Nc1ccccc1)c1ccccc1	3157165	KQDPOHGTBMIAQB-SJORKVTESA-N	255.361	4.001	0	40	CIAB	
CN(C)CC(C)(C)[C@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@H]21	4027056	HCPHZQAJVVJZLU-MHORFTMASA-N	291.479	4.258	0	40	CIAB	
COC12C=C(C)C(C(C)=C1)c1c(F)c(F)c(F)c(F)c12	4350011	CZDKMJILHBHMFM-UHFFFAOYSA-N	284.252	4.088	0	40	CIAB	
Cc1cccc(CSc2ccc(-c3ccncc3)nn2)c1	4357993	YHWMGKWKWBVTFE-UHFFFAOYSA-N	293.395	4.139	0	40	CIAB	
CC[C@@H](C)c1ccc2oc(-c3cc(N)ccc3O)nc2c1	5610887	BDESKZISGMGKRW-SNVBAGLBSA-N	282.343	4.296	0	40	CIAB	
C[C@H]1CCCC[C@@H]1Nc1ncnc2sc3c(c12)CCC3	6085476	SCVNDHLXBRVXMG-JQWIXIFHSA-N	287.432	4.171	0	40	CIAB	
CC[C@H](C)NCc1ccc(-c2ccc(OC)c(Cl)c2)o1	7539600	QDXFGQQCRMSKLA-NSHDSACASA-N	293.794	4.497	0	40	CIAB	
S=C(Nc1ccc(Cl)cc1)NC1CCCCCC1	7572162	KFJUPEYKANFWHL-UHFFFAOYSA-N	282.840	4.349	0	40	CIAB	
Cc1cccc(Nc2nnc(SC(C)C)s2)c1C	10211242	YEIWZPWERHLNMY-UHFFFAOYSA-N	279.434	4.399	0	40	CIAB	
Fc1cccc(F)c1Cn1c(C(F)F)cc2cccnc21	12225329	PFSBVCVJZMECNO-UHFFFAOYSA-N	294.251	4.300	0	40	CIAB	
Cc1cccc(NC(=O)c2cc(Cl)nc(Cl)c2)c1C	13003658	YUWDBNOVMXULHE-UHFFFAOYSA-N	295.169	4.258	0	40	CIAB	
CC(C)c1nnc(SCc2c(F)cccc2Cl)n1C	13325734	BHZZMLLVMSGMIO-UHFFFAOYSA-N	299.802	4.023	0	40	CIAB	
Cc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1	13785221	MHSWGXRXJUQABO-PTNGSMBKSA-N	295.363	4.236	0	40	CIAB	
O=C(c1ccc[nH]1)c1cc2c(ccc3ccccc32)o1	15215850	VLEYEGARLQZXPP-UHFFFAOYSA-N	261.280	4.145	0	40	CIAB	
Cc1ccc(-c2cc[n+](-c3ccccc3)s2)cc1	16311115	XUDIVRVYVLQYRH-UHFFFAOYSA-N	252.362	4.000	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)c1cccc(-n2cccc2)c1	18029558	YPJJHPSEKGQSBC-UHFFFAOYSA-N	294.329	4.177	0	40	CIAB	
CSC(=S)/C(=C/Nc1ccccn1)c1ccccc1	18191682	UDZJYPSLNRXERD-ACCUITESSA-N	286.425	4.225	0	40	CIAB	
N[C@@H](c1ccc(Cl)cc1)c1ccccc1Cl	19804072	MDODXHIPLZWVCK-ZDUSSCGKSA-N	252.144	4.042	0	40	CIAB	in-vitro
CCNCc1ccc(-c2ccc(Cl)c(Cl)c2)o1	20158554	PTHAAOWEOQADJD-UHFFFAOYSA-N	270.159	4.363	0	40	CIAB	
O=C(Nc1ncc(-c2ccccc2)s1)c1cccs1	36397612	SDTKFSCWWCXBPZ-UHFFFAOYSA-N	286.381	4.124	0	40	CIAB	
CCCCCc1ccc(C(OCC)OCC)cc1	43503282	DMOVNTAZDDVYRI-UHFFFAOYSA-N	250.382	4.491	0	40	CIAB	
Cc1cc(C(=O)c2cccc(Oc3ccccc3)c2)ccn1	45038509	XLCMCHJEXFJEHD-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
Cc1cccc(C)c1NC(=O)Nc1ccc(F)cc1F	51354082	ATBBWRORPIWCFX-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
Fc1cc(Br)ccc1-c1nc2ccccc2o1	73637659	HTBCQOULTWOYPW-UHFFFAOYSA-N	292.107	4.396	0	40	CIAB	
Cc1ccccc1CS[C@H](C)C(=O)N(C(C)C)C(C)C	96965106	QREXNJVXCKACQR-OAHLLOKOSA-N	293.476	4.262	0	40	CIAB	
Cc1cc(N)cc2nc(-c3c(F)cccc3Cl)oc12	216868468	SYZYEESRIVEPEX-UHFFFAOYSA-N	276.698	4.178	0	40	CIAB	
Cc1cc(C)cc(NC(=S)NC(C(C)C)C(C)C)c1	225325716	JVBNLQAUWUJCDI-UHFFFAOYSA-N	278.465	4.270	0	40	CIAB	
CC[C@H](NC(=S)Nc1cc(C)ccn1)c1ccccc1C	225759270	XVERPRCTQANBFH-HNNXBMFYSA-N	299.443	4.136	0	40	CIAB	
Cc1cc(N2CCCC[C@H]2C(C)C)nc2c(O)cccc12	685938475	UJVVXMKVIZPHDD-HNNXBMFYSA-N	284.403	4.264	0	40	CIAB	
CC(C)(C)OC(=O)c1cc([C@@H]2CCCCN2)ccc1Cl	1888918143	IFEYOMLJYIXMKU-AWEZNQCLSA-N	295.810	4.110	0	40	CIAB	
Cc1c(-c2ccccc2)sc2[nH]cnc(=S)c12	104821	GPWGHFYBLZAHLA-UHFFFAOYSA-N	258.371	4.329	0	40	CIAB	
O=Cc1cc(Cl)cc(Cl)c1OC(=O)c1ccccc1	158459	FOCRFYXDZLJAIW-UHFFFAOYSA-N	295.121	4.025	0	40	CIAB	
COc1ccccc1Cn1c(C(C)C)nc2ccccc21	352653	FNISWEOBBJOVDS-UHFFFAOYSA-N	280.371	4.217	0	40	CIAB	
COc1ccc(NC(=O)C[C@@H](c2ccco2)C(C)C)cc1	489195	QKTDJTAYGKMVDJ-OAHLLOKOSA-N	287.359	4.057	0	40	CIAB	biogenic
CCn1c(Nc2cccc(C)c2)nc2ccccc21	513580	TZTQSKPJNWAESK-UHFFFAOYSA-N	251.333	4.108	0	40	CIAB	
Cc1cccc(Oc2nc3ccccc3nc2C)c1C	1406416	GYSNJBQANXCONL-UHFFFAOYSA-N	264.328	4.347	0	40	CIAB	
Cc1ccccc1C(=O)c1ccc(O)c2ccccc12	1715297	VEBGGGTZYKQTIV-UHFFFAOYSA-N	262.308	4.085	0	40	CIAB	
Cc1ccc([C@@H](O)c2ccc(C(C)(C)C)cc2)cc1	4242265	GNUNDQHVUIRYMH-QGZVFWFLSA-N	254.373	4.374	0	40	CIAB	
O=C(O)c1sc(Cl)cc1/C=C\c1ccccc1	4472605	ZVNMTYQGYCDRLM-SREVYHEPSA-N	264.733	4.270	0	40	CIAB	
Cn1c(-c2ccccc2)cnc1NCc1ccccc1Cl	4678642	MVOWBOIFWNUXJH-UHFFFAOYSA-N	297.789	4.353	0	40	CIAB	
COc1ccc2c(c1)C[C@H](C)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12	5085259	HCENAXNEEGIWHG-SHWSJKMCSA-N	298.426	4.366	0	40	CIAB	
CC[C@@]1(Cc2ccccc2)NN=C(Cc2ccccc2)S1	5469196	UUSWWABFLIWSFP-GOSISDBHSA-N	296.439	4.228	0	40	CIAB	
COc1ccc([C@@H]2ON(c3ccccc3)CC=C2C)cc1	5757645	ZETXPZGSYHBXDK-GOSISDBHSA-N	281.355	4.134	0	40	CIAB	
Cc1cccc(NC(=O)CCOc2cc(C)ccc2C)c1	6339134	UJEMSBJFDUOVIK-UHFFFAOYSA-N	283.371	4.019	0	40	CIAB	
Clc1ccc(C[n+]2ccc3ccccc3c2)cc1Cl	7714881	AXLIILTZFWWQCL-UHFFFAOYSA-N	289.185	4.482	0	40	CIAB	
Cc1ccc(Oc2ccc(NC(=O)C(C)C)cc2)cc1	10631008	LLWGNARMXVWFQH-UHFFFAOYSA-N	269.344	4.382	0	40	CIAB	
CC(C)(C)c1ccc(C2(C(=O)O)CCCCC2)cc1	12778422	BQJPDAIDCDSEJP-UHFFFAOYSA-N	260.377	4.271	0	40	CIAB	
Cc1ccc(C)c([C@H](C)NC(=S)Nc2ccccc2)c1	13931179	QGJKOEHRVJJJAG-AWEZNQCLSA-N	284.428	4.351	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)c1ccc(N)cc1Cl	19423452	MBSOUDXPVCCZNI-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Nc1ccc(Oc2ccccc2Br)c(Cl)c1	19845908	KGUWRWNTYKRTSG-UHFFFAOYSA-N	298.567	4.477	0	40	CIAB	
CCCCCOc1ccc(C)cc1Br	21801261	ZJTAUNCIMUGZAD-UHFFFAOYSA-N	257.171	4.327	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@@H](C)c2cc(C)ccc2C)cc1	36727317	HSELDMZKQWFKNB-KRWDZBQOSA-N	295.426	4.422	0	40	CIAB	
COCc1ccccc1N[C@@H](C)c1ccc(F)cc1F	36938673	LLWMHZBFPDHUJB-NSHDSACASA-N	277.314	4.284	0	40	CIAB	
CC[C@H](C)c1cc(Cl)ccc1OCC1CCNCC1	42775429	YUVAMLBTRDVZTO-LBPRGKRZSA-N	281.827	4.232	0	40	CIAB	
Cc1ccc2c(Oc3cccc(N)c3)ccnc2c1C	64875328	YBFQGVVWWXWWTK-UHFFFAOYSA-N	264.328	4.226	0	40	CIAB	
CN(CC1CCCC1)C(=O)Nc1ccc(-c2ccc[nH]2)cc1	95460769	LFENCNRFMOMIAP-UHFFFAOYSA-N	297.402	4.336	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)c1cccc(C)c1C	95916571	GMBIBBONLRTNEP-UHFFFAOYSA-N	258.748	4.496	0	40	CIAB	
COc1ccc(-c2nc3cc(C)c(C)cc3o2)c(OC)c1	216869436	XKURLXXOYSKMPN-UHFFFAOYSA-N	283.327	4.129	0	40	CIAB	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)C1=CCC2=O	253617559	VDFBQTVTYFYMFC-SJGFHOIASA-N	286.415	4.087	0	40	CIAB	
CC1=CC(C)(C)N([C@H](C(=O)O)C(C)C)c2ccc(C)cc21	260616138	FRAQVVQJSMDZBC-INIZCTEOSA-N	287.403	4.106	0	40	CIAB	
Cc1nc2cc(NC(=O)Nc3ccc(C)c(C)c3)ccc2o1	409135012	PIAXWDQMCRRMDM-UHFFFAOYSA-N	295.342	4.397	0	40	CIAB	
C/C=C(\C)[C@H](O)[C@@H](C)/C=C(C)/C=C/C/C(C)=C/CC(=O)O	514288156	RSPXKHIGUUKIRP-DCCFNSLESA-N	292.419	4.263	0	40	CIAB	biogenic,in-vitro
CCCC(CCC)C(=O)c1cccc(OC(C)=O)c1	575362193	MPOFWUABKCJTOE-UHFFFAOYSA-N	262.349	4.011	0	40	CIAB	
CSc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1	34831	BBIIPPSFAVUZGD-UHFFFAOYSA-N	295.363	4.322	0	40	CIAB	
CCCn1c(COc2ccc(OC)cc2)nc2ccccc21	118443	PQIIGWXSXCHIGZ-UHFFFAOYSA-N	296.370	4.034	0	40	CIAB	
COc1cc(C=O)ccc1OCc1c(C)cc(C)cc1C	135429	FHGGCKJNZBVVBF-UHFFFAOYSA-N	284.355	4.012	0	40	CIAB	
Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1C	3482728	UQEJSJCZAPBPCK-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CCOc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1	4240016	CQIUQZFQNIBNLS-UHFFFAOYSA-N	285.431	4.144	0	40	CIAB	
CCc1ccc(NC(=O)c2cc3sccc3n2C)cc1	4971044	QPMVAMALGQGPRW-UHFFFAOYSA-N	284.384	4.055	0	40	CIAB	
O=C(NOCc1ccccc1)Nc1cccc2ccccc12	6223242	TWNOYEZICFSPGC-UHFFFAOYSA-N	292.338	4.093	0	40	CIAB	
CC(=O)c1cccc(NC(=O)c2cc3ccccc3s2)c1	12848436	CTVQPGVXKAJPDB-UHFFFAOYSA-N	295.363	4.356	0	40	CIAB	
O=C(O)c1ccc(-c2ccc(Cl)cc2Cl)cc1	13606282	OZFFPJBMCGKDGO-UHFFFAOYSA-N	267.111	4.359	0	40	CIAB	
Cc1ccc(F)c(NC(=S)Nc2cccc(F)c2)c1	13840250	GCRRKNKMZKLIPA-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1cc(F)cc(F)c1	14492489	XCWQLNVROCTMOM-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
C[C@H](NC(=O)Nc1ccc2c(c1)CCC2)c1ccccc1	20551365	UHLBJQBNXMKRSV-ZDUSSCGKSA-N	280.371	4.058	0	40	CIAB	
Cc1ccccc1/C=C(\C#N)C(=O)Nc1cccc(Cl)c1	28496272	KLFLHFMGOLXGKY-NTEUORMPSA-N	296.757	4.194	0	40	CIAB	
O=C(Nc1ccncc1)c1sccc1-c1ccccc1	37111684	DXBWAWWKNFMBQE-UHFFFAOYSA-N	280.352	4.062	0	40	CIAB	
C[C@H]1C[C@H]1C(=O)Nc1ccccc1Sc1ccccc1	48331398	WCFVNJVZCMBAGH-GXTWGEPZSA-N	283.396	4.432	0	40	CIAB	
Cc1ccc(SCCC(=O)N(C)C2CCCCC2)cc1	57971848	MZEUDWKWDNLPNW-UHFFFAOYSA-N	291.460	4.268	0	40	CIAB	
CCCc1noc([C@H](C)N[C@@H](C)c2ccccc2Cl)n1	69420510	BNQNFIUGSBVBSM-QWRGUYRKSA-N	293.798	4.087	0	40	CIAB	
COc1ccc([C@H]2CCCCN2Cc2ccccc2)cc1	72221522	PSDIJWASCCYKJY-LJQANCHMSA-N	281.399	4.422	0	40	CIAB	
COc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1	73638694	YVOACJLHARUJBQ-UHFFFAOYSA-N	273.719	4.081	0	40	CIAB	
CCc1nnc([C@@H](C)S[C@@H]2CCc3ccc(F)cc32)o1	95412929	DQKAXDQADUIOSS-NOZJJQNGSA-N	292.379	4.253	0	40	CIAB	
Fc1cccc(F)c1COc1ccccc1Br	96303070	ZJNYWLTXAXGZSL-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
Fc1ccc(Nc2nc3ccccc3o2)c(Cl)c1	199811364	UTBBUACGXAUQRX-UHFFFAOYSA-N	262.671	4.364	0	40	CIAB	
CCCNCc1c(C)n(C)c2ccc(O[C@@H](C)CC)cc12	223767464	YXMWWFAWFXEOFG-ZDUSSCGKSA-N	288.435	4.164	0	40	CIAB	
CCCCN1c2cc(C)c(C(=O)O)cc2C(C)=CC1(C)C	223793841	WPFUCODSCWPYIA-UHFFFAOYSA-N	287.403	4.495	0	40	CIAB	
CC[C@H](Oc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(C)C	225217566	FOXKPPHWLVARJE-KSSFIOAISA-N	299.414	4.158	0	40	CIAB	
CCO[C@@](C)(CC)C(=O)Nc1ccc(O[C@H](C)CC)cc1	225649329	SNDGPOCBTQIUEU-DYVFJYSZSA-N	293.407	4.008	0	40	CIAB	
Brc1ccc2nccc(OC3CCCC3)c2c1	685937701	PGZIONYIODBOFM-UHFFFAOYSA-N	292.176	4.319	0	40	CIAB	
Fc1cccc(F)c1[C@@H]1SCc2nc3ccccc3n21	5370	AMLBAOPYPUXEQF-HNNXBMFYSA-N	288.322	4.108	0	40	CIAB	
O=C1C[C@H](c2ccccc2Cl)c2cc3c(cc2N1)CCC3	107476	HJXARMHPBVUDIT-CQSZACIVSA-N	297.785	4.303	0	40	CIAB	
CC(C)=CC(=O)Oc1ccc(OCc2ccccc2)cc1	149002	GGRWKPRIFNOMKV-UHFFFAOYSA-N	282.339	4.137	0	40	CIAB	
CC(C)C[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1	364131	XKCRYKJHEBNXSX-ZDUSSCGKSA-N	261.409	4.149	0	40	CIAB	
Cc1nn(C(=O)CCC2CCCC2)c2c1[C@H]1[C@@H](C2)C1(C)C	487014	CYTIRJJNRSZDST-CXAGYDPISA-N	286.419	4.098	0	40	CIAB	biogenic
Clc1ccc(-n2on2-c2ccc(Cl)cc2)cc1	1670113	USCMFOGRTQTUJA-UHFFFAOYSA-N	267.115	4.168	0	40	CIAB	
COc1ccccc1CCC(=O)c1ccccc1Cl	2516470	VXWXMDKSDIAPNY-UHFFFAOYSA-N	274.747	4.164	0	40	CIAB	
Cc1ccc(C)c(C(=O)CCc2ccc(F)cc2)c1	2517390	VSFZBEGRCSTWIE-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
Fc1ccc2c(c1)[C@H]1OCC[C@@H]1[C@@H](c1ccccc1)N2	4454680	AECRXVHTIRYSNF-XYPHTWIQSA-N	269.319	4.070	0	40	CIAB	
CC(=O)Nc1ccc(SCc2c[nH]c3ccccc23)cc1	6603541	GTNFOAVNANRTKF-UHFFFAOYSA-N	296.395	4.419	0	40	CIAB	
CCCSc1nnc(Nc2cccc(C)c2C)s1	6784865	OZAJOHBSABXHEX-UHFFFAOYSA-N	279.434	4.401	0	40	CIAB	
Fc1ccc(NC(=S)N2CC[C@H]3CCCC[C@@H]3C2)cc1	7619077	MQBBEOWDDNTNDK-CHWSQXEVSA-N	292.423	4.035	0	40	CIAB	
COc1ccc(NC(=O)c2oc3c(F)cccc3c2C)cc1	7944429	BCHMYRBAJYMQOK-UHFFFAOYSA-N	299.301	4.141	0	40	CIAB	
CCOc1ccc(OCC)c(NC(=O)c2ccccc2C)c1	12616663	QAWGOZWSXOCPIR-UHFFFAOYSA-N	299.370	4.045	0	40	CIAB	
CC1(C)[C@@H](/C=C\c2ccccc2)CC[C@@]1(C)C(=O)O	13405046	JHNAXAWXCMJBGR-RAJNLYJPSA-N	258.361	4.227	0	40	CIAB	
Cc1ccccc1C(=O)Nc1ccc(F)cc1Cl	15010297	CKEPYSSWYGIXRS-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CCOc1cccc(NCCOc2cc(C)cc(C)c2)c1	19738378	MJUBZUCQTYHOJP-UHFFFAOYSA-N	285.387	4.193	0	40	CIAB	
Cc1ccccc1CNC(=O)C1(c2ccccc2)CCCC1	29204510	FGWDSLHYCHEZDL-UHFFFAOYSA-N	293.410	4.123	0	40	CIAB	
Fc1cc(CNC2CCCCC2)ccc1Br	43576940	ZLVHTSPRNRVFNB-UHFFFAOYSA-N	286.188	4.011	0	40	CIAB	
CSc1ncc(-c2ccccc2)n1-c1ccc(F)cc1	44086936	VWYCGOVTRQSMAQ-UHFFFAOYSA-N	284.359	4.400	0	40	CIAB	
Clc1ccc([C@@H]2NCc3ccccc3-n3cccc32)cc1	55211086	CBEYOUYPCODNPD-SFHVURJKSA-N	294.785	4.323	0	40	CIAB	
C[C@@H](CNC(=O)/C=C/c1ccccc1Cl)c1ccccc1	59475211	IHCLHGCMKZKANF-GETOMWPZSA-N	299.801	4.273	0	40	CIAB	
O=C(OCc1ccccc1)N1CCC[C@@H]1c1ccc(F)cc1	72221835	HOHASBLMWOEDAS-QGZVFWFLSA-N	299.345	4.299	0	40	CIAB	
CCN(CC)[C@@H](CNc1cc(C)nc2ccccc12)C(C)C	89967825	YNOOVBLZOXQPJR-IBGZPJMESA-N	299.462	4.322	0	40	CIAB	
Cc1ccc2c(c1)C=C[C@@H](C)N2C(=O)c1ccc(F)cc1	107889397	ZDTHWTJAEDXQEB-CYBMUJFWSA-N	281.330	4.196	0	40	CIAB	
COC[C@@]1(C)CCC(c2ccc(Cl)cc2)=C(C=O)C1	116885103	HSUJUWAPEWUPSN-INIZCTEOSA-N	278.779	4.129	0	40	CIAB	
Cc1ccc(C)c(C(=O)NCCC2CCCCCC2)c1	225052891	MVFOYSLTLSFLOO-UHFFFAOYSA-N	273.420	4.394	0	40	CIAB	
CCc1ccc(NC(=O)c2conc2-c2ccccc2)cc1	225870997	YSIHGFFZTDVHSB-UHFFFAOYSA-N	292.338	4.156	0	40	CIAB	
Cc1ccnc(N(C(=O)OC(C)(C)C)C2CCCC2)c1	228967089	HRAOJTICIMGSTQ-UHFFFAOYSA-N	276.380	4.074	0	40	CIAB	
Cc1cc(C(=O)C(Cl)(Cl)Cl)ccc1Cl	307349316	YVMDAQQARIBYPW-UHFFFAOYSA-N	271.958	4.201	0	40	CIAB	
O=C(c1ccc(C(F)(F)F)cc1)C(Cl)(Cl)Cl	382740927	ZLRSSEQQYILOEI-UHFFFAOYSA-N	291.483	4.258	0	40	CIAB	
CC[C@@H](C(=O)c1cccc(N(C)C)c1)c1ccccc1	575358203	HDBHRNWXTSHNGQ-QGZVFWFLSA-N	267.372	4.129	0	40	CIAB	
CSc1nc(C2CC2)nc2sc3c(c12)CCCC3	414778	GDYXHBUNSLSSPA-UHFFFAOYSA-N	276.430	4.169	0	40	CIAB	
COc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(C)cc1	551002	BBAFXSXYOKAYFT-UHFFFAOYSA-N	293.366	4.459	0	40	CIAB	
CC(C)[C@H](CCNC[C@H]1CCOC(C)(C)C1)c1ccco1	2098134	IHVFADSYBVMSHU-HOTGVXAUSA-N	293.451	4.204	0	40	CIAB	biogenic
Nc1cccc2ccc(-c3cnc4ccccc4c3)nc12	4082481	XVYCCSNYIKRXAG-UHFFFAOYSA-N	271.323	4.032	0	40	CIAB	
Cc1cc2cc(CNC(=O)c3ccc(C)c(C)c3)ccc2[nH]1	4138009	UANLOVAHELYJMV-UHFFFAOYSA-N	292.382	4.023	0	40	CIAB	
Cc1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn12	4671850	CTNCNDCLXKCZNC-UHFFFAOYSA-N	285.350	4.372	0	40	CIAB	
CCCCN(CC)Cc1cn[nH]c1-c1ccc(C)c(C)c1	4678862	RZDGXFQPJYWEPH-UHFFFAOYSA-N	285.435	4.316	0	40	CIAB	
Cc1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1	6029624	OBKIFKWWWQWJKL-UHFFFAOYSA-N	279.383	4.015	0	40	CIAB	
Cc1ccccc1CSc1nnc(Cc2ccccc2)o1	6302788	UZSYEHGTJSLKJP-UHFFFAOYSA-N	296.395	4.261	0	40	CIAB	
C[C@H]1CCC[C@H](NC(=O)c2ccc3ccccc3c2)[C@@H]1C	6530107	BKERWSVYVPWUJV-IYOUNJFTSA-N	281.399	4.394	0	40	CIAB	
COc1ccc(C)cc1/C=C/C(=O)NCCC1=CCCCC1	12919747	SCXADQOKNJZZHL-PKNBQFBNSA-N	299.414	4.024	0	40	CIAB	
CCc1ccc(Cl)c(CC)c1NC(=O)[C@H]1C[C@@H]1C	14116666	RUYUDTSHIPSECC-CABZTGNLSA-N	265.784	4.059	0	40	CIAB	
CN(N=O)c1ccc(/C=C2\C=Cc3ccccc32)cc1	17380963	SDGUDTKZDLHXCZ-NTCAYCPXSA-N	262.312	4.372	0	40	CIAB	
CC[C@@H](C)O[C@H]1c2ccccc2C(=O)N1Cc1ccccc1	19799751	NWCBKPUVAZMPLG-KUHUBIRLSA-N	295.382	4.156	0	40	CIAB	
CCc1ccccc1NC(=O)[C@H](C)Oc1ccccc1CC	20041046	OOSBZUGUTICQHQ-AWEZNQCLSA-N	297.398	4.217	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2)c(C)c1	20459030	IUAXJGHGZOVWRT-CYBMUJFWSA-N	287.790	4.448	0	40	CIAB	
C[C@H]1CCCC[C@H]1Nc1cccc(N2CCCC2)c1	37775072	GIJMPJBWEKWGAX-WMLDXEAASA-N	258.409	4.277	0	40	CIAB	in-vitro
CC(C)[C@H](C)N[C@H](C)c1ccc(Br)s1	38002183	QYIXTDJWYWYQCC-DTWKUNHWSA-N	276.243	4.206	0	40	CIAB	
CCC1CCC(N(C)C(=O)c2ccc3ccccc3n2)CC1	58023056	CPOPMYYVLCQWMZ-UHFFFAOYSA-N	296.414	4.276	0	40	CIAB	
C[C@H](Oc1ccccc1F)c1nnc(-c2ccccc2)o1	72273500	PADFXLUVELTKBN-NSHDSACASA-N	284.290	4.016	0	40	CIAB	
Cc1ccccc1C[S@](=O)[C@H](C)c1ccc(F)cc1	78555984	PPZHNZUZEZGCNM-BFUOFWGJSA-N	276.376	4.144	0	40	CIAB	
O=c1[nH]c(C2CCCC2)nc2scc(-c3ccccc3)c12	97512880	AEJLGROXWNRYLO-UHFFFAOYSA-N	296.395	4.309	0	40	CIAB	
Cc1noc2c1[C@H](c1ccccc1)C1=C(O)CCCC1=N2	102728162	NVILXHYKWPCTBB-HNNXBMFYSA-N	280.327	4.197	0	40	CIAB	
CCCN1CCCC[C@@H]1c1ccc(N[C@H](C)CC)nc1	108368667	CZNBCILXWIZPGJ-GDBMZVCRSA-N	275.440	4.229	0	40	CIAB	
C[C@H](C(=O)Nc1ncc(-c2ccccc2)s1)C(C)(C)C	523715326	DKAUFPSKVZWUFM-LLVKDONJSA-N	288.416	4.431	0	40	CIAB	
Clc1nnc(-c2ccccc2)c(Cl)c1Cl	158031	BVPVWXGCEPJZRZ-UHFFFAOYSA-N	259.523	4.104	0	40	CIAB	
CC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2)o1	1024187	OKIAEODEHJLXGH-UHFFFAOYSA-N	255.100	4.456	0	40	CIAB	
O=C1S/C(=C\c2ccc(F)cc2)C(=O)N1c1ccccc1	1046079	CCBVMXCRKSTFGQ-UVTDQMKNSA-N	299.326	4.067	0	40	CIAB	
Clc1ccc(CNc2cc(-c3ccccc3)ncn2)cc1	1286840	OAGXNSFMCZUDPK-UHFFFAOYSA-N	295.773	4.409	0	40	CIAB	
CC(C)(C)c1ccc(COC(=O)N/C=C/c2ccco2)cc1	1382482	GMMMQQMYNVMBDZ-ZHACJKMWSA-N	299.370	4.474	0	40	CIAB	
CC(C)(C)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1	1598722	KGZCRDPVHVUDKA-UHFFFAOYSA-N	296.366	4.126	0	40	CIAB	
CCCCCCc1ccc(/C=C/C(OC)OC)cc1	1677823	JOGSEXPLVUGVOJ-BUHFOSPRSA-N	262.393	4.442	0	40	CIAB	
CC=C(c1ccc(OC)cc1)c1ccc(OC)cc1	1699475	YXMZWIHJYQSVLL-UHFFFAOYSA-N	254.329	4.155	0	40	CIAB	
Fc1c(Cl)c(F)c(C(F)(F)F)c(F)c1Cl	2579128	GMAAQKFDAJMAFP-UHFFFAOYSA-N	268.971	4.430	0	40	CIAB	in-vitro
O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)C1CCC1	7793006	VWSOTKXILIQZNO-UHFFFAOYSA-N	298.411	4.037	0	40	CIAB	
CCCCSc1nnc2cc(C)c3cccc(C)c3n12	11907695	HMRAVLYJNOGZIO-UHFFFAOYSA-N	285.416	4.392	0	40	CIAB	
COc1ccc(NC(=O)C2CCC2)cc1Cc1ccccc1	16273927	QLZTYXPAUATBTG-UHFFFAOYSA-N	295.382	4.025	0	40	CIAB	
CCCCC[C@H](O)/C=C/C=C/C/C=C/CCCC(=O)O	33822266	KUKJHGXXZWHSBG-WRYGNILJSA-N	280.408	4.241	0	40	CIAB	in-vitro
CCc1ccc([C@@H](C)NC(=O)c2cccc(C)c2)cc1	36623467	RMQWCJYANSDPHE-CQSZACIVSA-N	267.372	4.048	0	40	CIAB	
O=Cc1ccc(-c2ccc(Cl)cc2C(F)(F)F)o1	36929524	IZMODNRGAJEWLE-UHFFFAOYSA-N	274.625	4.431	0	40	CIAB	
Nc1cc(C(=O)O)ccc1Nc1cccc(Cl)c1Cl	37930718	MMQBUJZLKQEVDK-UHFFFAOYSA-N	297.141	4.017	0	40	CIAB	
CCN[C@H](C)c1ccc(-c2cccc(OC)c2)cc1	38071438	DHBPXIAWWNHYCA-CYBMUJFWSA-N	255.361	4.033	0	40	CIAB	
CCOC(=O)/C=C/c1ccc(-c2cccc(Cl)c2)o1	40537923	JNVWDSKZKCWXBU-VQHVLOKHSA-N	276.719	4.176	0	40	CIAB	
CC(=O)c1ccc(NCc2ccc(Cl)cc2)cc1	41570774	OJWSDEKBAQKENC-UHFFFAOYSA-N	259.736	4.155	0	40	CIAB	
Cc1ccccc1-c1cc(-c2ccccc2C)nc(N)n1	71978084	DRQSQLLLUUYODO-UHFFFAOYSA-N	275.355	4.010	0	40	CIAB	
CCCCN1CCC[C@@H]1c1cccnc1SCC	72217186	NJZXMVRRLXXSBY-CQSZACIVSA-N	264.438	4.131	0	40	CIAB	
CCc1nnc([C@H](C)S[C@H]2CCc3ccc(F)cc32)o1	95412932	DQKAXDQADUIOSS-ZANVPECISA-N	292.379	4.253	0	40	CIAB	
O=C(c1ccsc1)N1CCC[C@H]1/C=C/c1ccccc1	95468465	XJTICUANYJIPJD-FDMDGMSGSA-N	283.396	4.066	0	40	CIAB	
Fc1ccc(SCc2cc(F)cc(F)c2)cc1	95733197	BLONFFOVMWALEH-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
Cc1cc(Cl)c2[nH]c(-c3cccc(F)c3)nc2c1	216915080	HAXJFMWCICKPRP-UHFFFAOYSA-N	260.699	4.331	0	40	CIAB	
CC(=O)c1cccc(NC(=O)c2cc(C)c(C)cc2C)c1	225643686	SYMDRSWPUMDWPL-UHFFFAOYSA-N	281.355	4.067	0	40	CIAB	
Fc1cccc(CSc2nnc(-c3ccccc3)o2)c1	1387117	AZHQIOZBMLZUCC-UHFFFAOYSA-N	286.331	4.168	0	40	CIAB	
CC(C)(C)N(Cc1ccccc1)Cc1ccccc1	1555737	PPFYOXKDKHANSL-UHFFFAOYSA-N	253.389	4.487	0	40	CIAB	
CNCC[C@H]1Sc2ccccc2Oc2ccccc21	2021869	KZSNBUJWVBNROD-OAHLLOKOSA-N	271.385	4.235	0	40	CIAB	
COc1ccc(CCC(=O)c2ccc(F)cc2Cl)cc1	2516576	BYJDHDFZFLIRLJ-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
O=C(CCc1ccc(F)cc1)c1ccc(Cl)cc1	2517385	WYRFWQBCJMKAGJ-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
c1ccc2nc(Nc3ccc4c(c3)CCC4)ccc2c1	3347597	FHBDPDKYXNUITD-UHFFFAOYSA-N	260.340	4.467	0	40	CIAB	
Cc1ccc(CC(=O)Nc2cccc(C)c2C)cc1C	3482026	AXQBWMUXYZYUKY-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
Fc1ccc([C@@H]2Nc3ccccc3[C@@H]3OCCC[C@@H]23)cc1	4450239	JTHJSVUIZWYLCH-SZMVWBNQSA-N	283.346	4.460	0	40	CIAB	
CC(C)(C)COC(=O)N[C@H]1CC[C@H]2CCCC[C@@H]2C1	5371000	GUOIVIBNHOYWDD-MCIONIFRSA-N	267.413	4.118	0	40	CIAB	
CC(=O)O[C@H](C)[C@H](C)C[C@@H]1[C@@H](C)CCCC1(C)C	6037498	URFHDVSDYWQMJU-KYEXWDHISA-N	254.414	4.427	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H](C)c2ccccc2)cc1C	7522349	AOJQNWODWVFTIM-AWEZNQCLSA-N	284.428	4.351	0	40	CIAB	
COc1cc(CNc2ccc(F)cc2)cc(Cl)c1OC	8110028	UKERTMUZSXQROY-UHFFFAOYSA-N	295.741	4.108	0	40	CIAB	
C[C@H]1CCCN(C(=O)[C@H](C)Sc2ccc(Cl)cc2)C1	13672754	WQLFAMNGQTYKDZ-RYUDHWBXSA-N	297.851	4.079	0	40	CIAB	
CCCOc1ccc(C(=O)Nc2cc(C)ccc2C)cc1	14030973	SEUSLIDRJVJPKU-UHFFFAOYSA-N	283.371	4.345	0	40	CIAB	
Cc1ccccc1NC(=O)CCc1ccc([C@@H]2C[C@@H]2C)o1	14094533	BBUBBBJKDLSDND-DZGCQCFKSA-N	283.371	4.283	0	40	CIAB	
Nc1ccc(OCCCc2ccccc2)cc1C(F)(F)F	14630305	XRVOQSNYXHXBFB-UHFFFAOYSA-N	295.304	4.299	0	40	CIAB	
CCOc1ccc2ccccc2c1C(=O)NC1CCCCC1	17154556	WQPLWORMNGQANS-UHFFFAOYSA-N	297.398	4.301	0	40	CIAB	
O=c1cc(-c2ccccc2)[nH]c2c(C(F)(F)F)cccc12	19721671	QOLQFIRCIQFPNA-UHFFFAOYSA-N	289.256	4.214	0	40	CIAB	
Fc1ccc(-c2n[nH]c3c2cnc2ccc(F)cc23)cc1	21365467	QDFWMQHUQSGAJI-UHFFFAOYSA-N	281.265	4.056	0	40	CIAB	
CN[C@@H](CC(C)C)C1(c2ccc(Cl)cc2)CCC1	21981367	PLXKZKLXYHLWHR-HNNXBMFYSA-N	265.828	4.396	0	40	CIAB	in-vitro
CC(C)c1ccc(CN[C@@H](C)[C@@H](O)c2ccccc2)cc1	22076448	GEAMTARHPCKIDL-HNAYVOBHSA-N	283.415	4.022	0	40	CIAB	
O=C(Cc1ccccc1F)c1ccccc1Br	38126797	IFVYEDYXCCDOSN-UHFFFAOYSA-N	293.135	4.014	0	40	CIAB	
O=C(O)c1cc2cc(Cl)ccc2n1Cc1ccccc1	39155328	ZKLFRWIEGLBBEE-UHFFFAOYSA-N	285.730	4.041	0	40	CIAB	
O=C1Nc2ccccc2[C@@H]1Cc1ccc(Cl)cc1Cl	40286671	MPRIVODBWTXNLL-LBPRGKRZSA-N	292.165	4.272	0	40	CIAB	
CCC(C)(C)C(=O)c1ccc(Br)c(F)c1	43210802	AYCLJOQEBNEUGK-UHFFFAOYSA-N	273.145	4.207	0	40	CIAB	
Cc1c(F)cccc1NC(=O)Nc1cccc(Cl)c1	44845076	SBISJJXGIMYODK-UHFFFAOYSA-N	278.714	4.432	0	40	CIAB	
CC(C)c1cc(Cl)nc(-c2ccccc2F)n1	45955933	WRVMRPYZYKKROE-UHFFFAOYSA-N	250.704	4.060	0	40	CIAB	
Cc1ccc(F)c(NC(=S)Nc2cc(F)cc(F)c2)c1	65701631	HTLXINPAYZBAHN-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
Cc1cc(NC(=S)Nc2ccc(F)cc2F)ccc1F	71760603	WQUNLVPGYDBUFB-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
CCOC(=O)c1cc(-c2ccc(C3CCCCC3)cc2)[nH]n1	71978740	ZBGSANKUBGVKQJ-UHFFFAOYSA-N	298.386	4.301	0	40	CIAB	
CC(=O)N1CCC[C@H]1c1cccc(-c2cccc(C)c2C)n1	72365361	UPUGMRQQMPXMSH-IBGZPJMESA-N	294.398	4.049	0	40	CIAB	
O=C(Nc1ccsc1)Nc1ccccc1Cl	84506052	WOYRQSMGAHNDPJ-UHFFFAOYSA-N	252.726	4.046	0	40	CIAB	
CCCCCOc1c(F)cc(F)cc1C(=O)CC	95739941	DYAUSERPGAVGSZ-UHFFFAOYSA-N	256.292	4.127	0	40	CIAB	
Cc1ccoc1C(=O)N(CC(C)(C)C)CC(C)(C)C	95984557	NVDJPVJNALFIEX-UHFFFAOYSA-N	265.397	4.122	0	40	CIAB	
CSc1ccccc1C(=O)NC(C)(C)CC(C)(C)C	169825153	LYEJAGQHOLEUAD-UHFFFAOYSA-N	279.449	4.353	0	40	CIAB	
CC[C@@H](C)N1c2c(OC)cc(C=O)cc2[C@@H](C)CC1(C)C	223184177	OBSVVJOTFIEWMI-QWHCGFSZSA-N	289.419	4.398	0	40	CIAB	
CCC[C@](C)(OC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1	225610164	AASQBGMHKJNMGN-GUYCJALGSA-N	293.407	4.008	0	40	CIAB	
CCCCc1ccc(C(=O)O)n1Cc1ccc(Cl)cc1	226027156	DHQJTYKOXRHCRL-UHFFFAOYSA-N	291.778	4.231	0	40	CIAB	
CCNc1ccc2oc(-c3ccc(CC)cc3)nc2c1	226282431	WDNXOPHETNHSJS-UHFFFAOYSA-N	266.344	4.489	0	40	CIAB	
CCc1c(-c2ccccc2)[nH]c2ccc(C)cc2c1=O	685938546	NTTUTWFGAUXVQJ-UHFFFAOYSA-N	263.340	4.066	0	40	CIAB	
O=C(O)c1cc(C2CC2)nc2ccc(Cl)c(Cl)c12	1857793824	CNBBIXRXWYRSMV-UHFFFAOYSA-N	282.126	4.117	0	40	CIAB	
C[C@H](N)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1	1748032	YFIZFZIGRLVARQ-BLLLJJGKSA-N	259.780	4.014	0	40	CIAB	
O=C(Nc1ccc(OC(F)F)cc1)c1ccc(Cl)cc1	2655282	TTWPMXQIQPHTIJ-UHFFFAOYSA-N	297.688	4.194	0	40	CIAB	
Cc1cccc(C)c1NCCNc1c(C)cccc1C	3115685	SLNNBCPISNYCKL-UHFFFAOYSA-N	268.404	4.444	0	40	CIAB	
Cc1cc2oc(=O)cc(CN(C)c3ccccc3)c2cc1C	3451254	JKZMYOYVOJJLLN-UHFFFAOYSA-N	293.366	4.046	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C2	3953828	ACTRLDZRLKIJEH-FXOMATFNSA-N	284.399	4.458	0	40	CIAB	biogenic,in-vitro
COc1cccc(Nc2ccc(-c3ccccc3F)nn2)c1	4859051	PPNBOOINIRZJFE-UHFFFAOYSA-N	295.317	4.035	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)c1cccc(-n2cccc2)c1	8428207	HAVSARMMNCCPGH-UHFFFAOYSA-N	294.329	4.177	0	40	CIAB	
COc1cccc2cc(C(=O)Nc3ccc(C)cc3)oc12	8960588	UFOJWZLDPGHPGT-UHFFFAOYSA-N	281.311	4.002	0	40	CIAB	
Cc1oc(-c2cccs2)nc1Cn1cnc2ccccc21	12585675	WVJQWAHRJDAPDX-UHFFFAOYSA-N	295.367	4.110	0	40	CIAB	
C=C1c2ccccc2NC(=O)N1Cc1ccc(C)cc1	12738928	QUBPIIMAQBOVCB-UHFFFAOYSA-N	264.328	4.013	0	40	CIAB	
CCOc1ccc/c(=N\C2CCCCC2)c2c(C)[nH]c(C)c12	13685542	ISXHWTQLCXWFLO-LTGZKZEYSA-N	298.430	4.417	0	40	CIAB	
CC(=O)c1cccc(NC(=S)Nc2ccc(C)cc2)c1	13788563	AZWRDIBTFGJRAQ-UHFFFAOYSA-N	284.384	4.007	0	40	CIAB	
CCC(C)(C)NC(=S)Nc1ccc(C(C)C)cc1	13823533	GGCGNWGHMVHRMT-UHFFFAOYSA-N	264.438	4.285	0	40	CIAB	
O=C(CCc1ccccc1F)Nc1cccc2c1CCCC2	19164109	NYZWMXLIISAWCT-UHFFFAOYSA-N	297.373	4.276	0	40	CIAB	
C/C=C/c1ccc(Oc2ncnc3ccccc23)c(OC)c1	24057733	LAKZNUCXMDXZPE-ZZXKWVIFSA-N	292.338	4.464	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](C(=O)Nc2nc(C3CC3)cs2)C1(C)C	25563434	YBKPEQUDAPDWNG-YPMHNXCESA-N	290.432	4.197	0	40	CIAB	
Cc1ccnc(-c2cc(C)cc(-c3cc(C)ccn3)n2)c1	32270058	VEOPFEPGENIUIA-UHFFFAOYSA-N	275.355	4.131	0	40	CIAB	
CC(C)(C)SCC(=O)c1ccc(Br)cc1	34981012	DVCYLMYUXLQJKL-UHFFFAOYSA-N	287.222	4.164	0	40	CIAB	
Cc1cccc(COC(=O)c2ccccc2Cl)c1	40972891	XVAROMCHFJKEHY-UHFFFAOYSA-N	260.720	4.005	0	40	CIAB	
CCc1ccccc1C(=O)c1cc(Cl)ccc1F	95916905	KALFREKHZXZISZ-UHFFFAOYSA-N	262.711	4.273	0	40	CIAB	
CC(C)Cc1nnc([C@@H](C)Sc2cccs2)o1	96409106	CXBLUAQPRQWGEQ-SECBINFHSA-N	268.407	4.183	0	40	CIAB	
Cc1ccc(CCC(=O)NC2CCCCCCC2)cc1C	96621718	XDBKPCOFTFUGKV-UHFFFAOYSA-N	287.447	4.465	0	40	CIAB	
[O-][n+]1ccccc1SCCC12CC3CC(CC(C3)C1)C2	97045579	CRAYTZAMJFGZOP-UHFFFAOYSA-N	289.444	4.019	0	40	CIAB	
CC[C@@H](Oc1ccccc1)C(=O)N[C@H](C)c1ccc(C)cc1	113968877	FLBXKEYRRKYSBQ-CRAIPNDOSA-N	297.398	4.030	0	40	CIAB	
O=C(O)Cc1c(Cl)nc2ccccc2c1-c1ccccc1	217608636	HNFWYUUBXFQCLG-UHFFFAOYSA-N	297.741	4.182	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=O)c1ccc(C)c(N)c1	226265245	WQEAPELQJBMMJN-GFCCVEGCSA-N	282.387	4.343	0	40	CIAB	
CC(C)NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1	408907440	OACSYVLGHHYKNH-FOWTUZBSSA-N	299.801	4.405	0	40	CIAB	
Cc1cc(C(C)C)cc(O)c1NC(=O)c1cccs1	520762	QGXLFVRTUIUEIB-UHFFFAOYSA-N	275.373	4.138	0	40	CIAB	
CC[C@H](C)n1c(-c2ccco2)nc2nc3ccccc3nc21	534081	TWYREVSRZOUUPF-NSHDSACASA-N	292.342	4.211	0	40	CIAB	
Cc1cc2sc(NC(=O)c3ccco3)nc2cc1Cl	557334	KGSHLNBQHOHKPG-UHFFFAOYSA-N	292.747	4.103	0	40	CIAB	
Cc1cc(C)cc([C@@H](O)c2c(C)cc(C)cc2C)c1	980091	RXHQWPOXSHGNLC-GOSISDBHSA-N	254.373	4.310	0	40	CIAB	
Cc1ccc(C(C)(C)c2ccc(C(=O)O)cc2)cc1	1667194	KZRKGXHRKUUSLH-UHFFFAOYSA-N	254.329	4.019	0	40	CIAB	
CN(C)[C@H](Cc1ccc(Cl)cc1)c1ccccc1	1681335	ORQXIMINPQJJBX-MRXNPFEDSA-N	259.780	4.185	0	40	CIAB	
CC(C)(C)C1CCC(C(=O)NCc2ccccc2F)CC1	3284830	XMZIIJZJMIXYOZ-UHFFFAOYSA-N	291.410	4.294	0	40	CIAB	
Cc1csc(NC(=O)c2ccc(-c3ccccc3)cc2)n1	3562023	CGZTWQBYLPHYIS-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
c1ccc2oc(-c3csc(N4CCCC4)n3)cc2c1	6541191	CESYKRUZKFPVPR-UHFFFAOYSA-N	270.357	4.157	0	40	CIAB	
Clc1ccc(NCc2ccc3[nH]ccc3c2)cc1	15424247	JUIYBXFQAFFOHE-UHFFFAOYSA-N	256.736	4.433	0	40	CIAB	
S=C(Nc1ccccc1)N1CCC[C@H]2CCCC[C@@H]21	16243534	CPAXTERNTZGGAS-HIFRSBDPSA-N	274.433	4.038	0	40	CIAB	
C[C@@H](NC(=O)c1cc(Cl)ccc1F)c1ccc(F)cc1	17916611	QJBOFQJFOVPXTP-SECBINFHSA-N	295.716	4.109	0	40	CIAB	
Cc1ccccc1-c1n[nH]c(SCc2ccc(F)cc2)n1	20195637	OSSCPRHFFSQPLV-UHFFFAOYSA-N	299.374	4.212	0	40	CIAB	
O=C(NCCC1=CCCCC1)[C@H]1CCCc2ccccc21	24752155	UDDTXQSXIOARNS-SFHVURJKSA-N	283.415	4.113	0	40	CIAB	
C[C@H](Sc1ccc(C(C)(C)C)cc1)C(=O)NC(C)(C)C	25722515	TZMRJFNRQGRLQI-LBPRGKRZSA-N	293.476	4.379	0	40	CIAB	
O=C1[C@H]2C=C[C@H](C=CC2)C1(c1ccccc1)c1ccccc1	38337755	IUFGVGCFSDAIDJ-APWZRJJASA-N	286.374	4.304	0	40	CIAB	
CCc1ccc(NC(=O)Nc2cccc(CC)c2)cc1	44844746	MKTXFHNQPBVGSH-UHFFFAOYSA-N	268.360	4.455	0	40	CIAB	
CC(C)C[C@@H](CNC(=O)c1cccc(F)c1)c1ccccc1	67319168	CHGYBWLHTUHUPD-KRWDZBQOSA-N	299.389	4.385	0	40	CIAB	
CCN1CCC[C@@H]1c1cccnc1N(C)c1ccccc1	72214249	OMHYRQDHBZYPQT-QGZVFWFLSA-N	281.403	4.006	0	40	CIAB	
CC1CCN([C@@H](C)c2ccc(Br)cc2)CC1	83442705	XKMIIXQBXDJMMI-LBPRGKRZSA-N	282.225	4.242	0	40	CIAB	
Fc1ccc([C@@H](CC(F)(F)F)NCc2ccco2)cc1	92850464	FPCZGRPZTJKYQG-CYBMUJFWSA-N	287.256	4.202	0	40	CIAB	
Cc1ccccc1[C@H](C)CC(=O)Nc1ccccc1[C@@H](C)O	95465486	KXJRNVSWZMPZGY-HUUCEWRRSA-N	297.398	4.181	0	40	CIAB	
COc1ccc2cc([C@@H]3CC(=O)C[C@@H](C)C3)ccc2c1	206503923	JAQDUSAFXSHFAH-LRDDRELGSA-N	268.356	4.321	0	40	CIAB	in-vitro
Cc1ccccc1[C@@H](NC(=O)C1CCCC1)c1ccccc1	224183470	RBROGBHOQZWFPN-IBGZPJMESA-N	293.410	4.391	0	40	CIAB	
CCCCc1ccc(Nc2ccc(N)cc2C(=O)OC)cc1	225493067	VGOMJBFBJLFLDF-UHFFFAOYSA-N	298.386	4.142	0	40	CIAB	
CC(C)C[C@H]1COC(c2cc3ccccc3s2)=N1	2297735868	HVZFWIXHCKUXTO-LBPRGKRZSA-N	259.374	4.093	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)Nc1cccnc1Cl	137645	LCBODTADHSRKMA-UHFFFAOYSA-N	282.130	4.032	0	40	CIAB	
CC(C)Oc1nnc(Cc2ccccc2)c2ccccc12	334611	WCCMKAQNVFXKHH-UHFFFAOYSA-N	278.355	4.008	0	40	CIAB	
Cn1c(-c2ccccc2)c(-c2ccccc2)n(C)c1=S	383242	ULYMAUHYHYIVTR-UHFFFAOYSA-N	280.396	4.427	0	40	CIAB	
Clc1cc(Cl)c(Oc2cnns2)cc1Cl	1388244	LFCAPVRZGNAPIP-UHFFFAOYSA-N	281.551	4.291	0	40	CIAB	
COc1ccsc1NC(=O)OCc1ccc(Cl)cc1	1392726	GGQXNMMCXCGZOZ-UHFFFAOYSA-N	297.763	4.159	0	40	CIAB	
CCOc1ccccc1C(=O)Oc1cccc2ccccc12	1599181	PGIQUQGISFZHLX-UHFFFAOYSA-N	292.334	4.458	0	40	CIAB	
CC(=O)N1C=Cc2c(c(C)c3c([nH]c4ccccc43)c2C)C1	1635869	CNBKZUVGEAKGEQ-UHFFFAOYSA-N	290.366	4.271	0	40	CIAB	biogenic
CCCCC(CN)(c1cccs1)c1cccs1	1679372	YZWLUSGKJUDTGI-UHFFFAOYSA-N	265.447	4.245	0	40	CIAB	
CCCCN(CCCC)C[C@H](O)c1ccc(Cl)cc1	1683554	CSQQESYTVYVDKW-INIZCTEOSA-N	283.843	4.276	0	40	CIAB	
CN(C)c1ccc(C[C@H]2CCc3ccccc32)cc1	1705638	WCHSWHWXUKUKBO-MRXNPFEDSA-N	251.373	4.025	0	40	CIAB	
Fc1cc(NC(=S)Nc2ccccc2)ccc1Cl	4046467	WCUDTQKNIYIESE-UHFFFAOYSA-N	280.755	4.288	0	40	CIAB	
OCC1=CC(c2ccccc2)(c2ccccc2)c2ccccc21	5064134	YPAXVZXPGDDGQN-UHFFFAOYSA-N	298.385	4.410	0	40	CIAB	
CCn1c(COc2cc(C)ccc2C)nc2ccccc21	6753158	AERSGAFMYVCEET-UHFFFAOYSA-N	280.371	4.252	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)c1cn2ccccc2n1	6909002	MMSXMVHJTFNNSH-UHFFFAOYSA-N	293.370	4.018	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H](C)CCc2ccccc2)cc1	7528371	LTJFDHBANIGUTQ-OAHLLOKOSA-N	298.455	4.303	0	40	CIAB	
Cc1ccc(NC(=O)C2(c3ccccc3)CC2)cc1Cl	7653755	RZERBKXPZVACDY-UHFFFAOYSA-N	285.774	4.319	0	40	CIAB	
Nc1ccc(OC2CCCCCC2)c(C(F)(F)F)c1	8702499	KQCUAGHHFQAKLY-UHFFFAOYSA-N	273.298	4.389	0	40	CIAB	
CCc1cccc(C)c1NC(=S)NC1CCCCC1	13788984	WJXWGJAOPQZOSI-UHFFFAOYSA-N	276.449	4.177	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H](C)c2ccccc2C)cc1	16240974	GJTKOJKWKHEZFT-CQSZACIVSA-N	284.428	4.351	0	40	CIAB	
CCN(CC)c1ccc(NCCOc2ccccc2)cc1	19738532	DTSXWDNQWJERTR-UHFFFAOYSA-N	284.403	4.024	0	40	CIAB	
Fc1ccccc1COc1cccc(Br)c1	19806502	WUGXRINJCKODCI-UHFFFAOYSA-N	281.124	4.167	0	40	CIAB	
N[C@@H](c1ccc(Cl)c(Cl)c1)c1cccs1	19842111	IPWBAFUNRJAARV-NSHDSACASA-N	258.173	4.103	0	40	CIAB	
CC[C@H](NC(=O)Cc1cc(C)ccc1C)c1ccc(C)cc1	20108497	OSIVXZSELDOUAC-IBGZPJMESA-N	295.426	4.422	0	40	CIAB	
COc1ccc([C@@H](CC(C)C)NC(=O)c2ccccc2)cc1	30856426	BBZLSUQZLOWQQQ-GOSISDBHSA-N	297.398	4.212	0	40	CIAB	
O=C(O)c1ccc2cc(OCc3ccccc3)ccc2c1	34295607	ZAMRNNPFCAMROT-UHFFFAOYSA-N	278.307	4.117	0	40	CIAB	
NCc1oc2ccc(Cl)cc2c1-c1ccccc1	52068850	KETMFCRKUHCWLU-UHFFFAOYSA-N	257.720	4.212	0	40	CIAB	
CCN(CC)c1ccc([C@H]2CCCCN2CC(C)C)cn1	72212859	UGIUAAGXTIZSCS-QGZVFWFLSA-N	289.467	4.111	0	40	CIAB	
CC(C)c1cnc(CNc2ccc(Br)cc2)o1	75611467	IFYYQMUTLJZYQB-UHFFFAOYSA-N	295.180	4.173	0	40	CIAB	
Fc1ccc(F)c(COc2cccc(Br)c2)c1	95915314	MTEPRQIEKVYVIG-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
CCOc1ccccc1C(=O)c1ccc(Cl)c(C)c1	95916528	JFHPPFLAEFNARO-UHFFFAOYSA-N	274.747	4.278	0	40	CIAB	
Cn1c2ccccc2c2cc(-c3csc(N)n3)ccc21	96319282	LCMWQAFJLVHCEI-UHFFFAOYSA-N	279.368	4.037	0	40	CIAB	
CCc1cccc2c1N=C/C2=C/NOCc1ccc(C)cc1	102798656	YFDRFTGSLFMTLH-ATVHPVEESA-N	292.382	4.336	0	40	CIAB	
Cc1cc(Cl)c2[nH]c(-c3ccc(F)cc3)nc2c1	216914963	KSJDYVPKOIZUKN-UHFFFAOYSA-N	260.699	4.331	0	40	CIAB	
Cc1cccc(Cl)c1C(=O)C(Cl)(Cl)Cl	307134801	OWTSGZDTSQEXFO-UHFFFAOYSA-N	271.958	4.201	0	40	CIAB	
O=C(Nc1nc2ccc(Cl)cc2s1)c1ccccc1	155921	DSJNBPBCLYTRAY-UHFFFAOYSA-N	288.759	4.202	0	40	CIAB	
O=Cc1sc2ccccc2c1Sc1ccccn1	1382806	QOHGQIHLDKXTGP-UHFFFAOYSA-N	271.366	4.260	0	40	CIAB	
C[C@@H]1SC2(CCCCC2)N(c2ccc(Cl)cc2)C1=O	2487792	YSALNKDXIKIGJB-NSHDSACASA-N	295.835	4.469	0	40	CIAB	
COc1ccc2cc(C(=O)c3ccccc3)ccc2c1	2510099	NGPLOXCCMGHIEM-UHFFFAOYSA-N	262.308	4.079	0	40	CIAB	
O=C1OC(c2ccccc2)(c2ccccc2)c2sccc21	5368257	XKLUARRZMTXZOU-UHFFFAOYSA-N	292.359	4.210	0	40	CIAB	
O=C1c2ccccc2CC[C@@H]1Sc1nc2ccccc2o1	5428936	LBSPBNOKNJZCPO-HNNXBMFYSA-N	295.363	4.118	0	40	CIAB	
Fc1cccc([C@H]2SCc3nc4ccccc4n32)c1F	5545876	NMLUJMIARWELJM-OAHLLOKOSA-N	288.322	4.108	0	40	CIAB	
CC[C@@H](C)NCc1cccc(OC)c1OCc1ccccc1	5907298	ROHHIYFBSGMNPK-OAHLLOKOSA-N	299.414	4.162	0	40	CIAB	
O=[S@](Nc1ccccc1)c1ccc(-c2ccccc2)cc1	6575894	YNDGPJUAAJISNJ-OAQYLSRUSA-N	293.391	4.488	0	40	CIAB	
CC(C)(C)c1nc2ccc(Cl)cn2c1Br	6740841	YNUPSOWFETTWCP-UHFFFAOYSA-N	287.588	4.048	0	40	CIAB	
COc1ccc(-c2cc3c(N=O)cccn3c2)cc1	6745498	GUDHKDSATSNXPJ-UHFFFAOYSA-N	252.273	4.013	0	40	CIAB	
CCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1	7262386	AXIGOPBQGJCJPP-UHFFFAOYSA-N	267.731	4.239	0	40	CIAB	
S=C(NC1CCCCC1)c1ccc(Br)cc1	9188055	ITEMIXXKTNWKRR-UHFFFAOYSA-N	298.249	4.047	0	40	CIAB	
COc1ccc(CCCC(=O)Nc2c(C)cccc2C)cc1	10777422	TXXIUFGLDLREBD-UHFFFAOYSA-N	297.398	4.273	0	40	CIAB	
O[C@H](CCOc1cccc2ccccc12)c1ccccc1	34031183	VFVBVEMVTNQIMZ-GOSISDBHSA-N	278.351	4.342	0	40	CIAB	in-vitro
O=C(Nc1ccc2[nH]c3ccccc3c2c1)c1ccco1	44781781	HJLXDGMKAURGKZ-UHFFFAOYSA-N	276.295	4.166	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)c2ccnc(Cl)c2)cc1	59189765	GALWZJDSBXRHSE-UHFFFAOYSA-N	273.763	4.264	0	40	CIAB	in-vitro
FC(F)(F)c1cccc(-c2nc(Cl)cc(Cl)n2)c1	72193247	VTHOZCSKDRAOGU-UHFFFAOYSA-N	293.075	4.469	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)c1ccc(F)c(F)c1F	95916591	FXHFPPUDWVEUNO-UHFFFAOYSA-N	284.664	4.297	0	40	CIAB	
Fc1cc(F)cc([C@@H]2COc3cc(Cl)ccc3N2)c1	96531252	JDONSCQLCAPYHK-ZDUSSCGKSA-N	281.689	4.164	0	40	CIAB	
CCc1ccc(NC(=O)Cc2ccc(C)cc2C)cc1	225333806	OJTQBMIBPYJUOO-UHFFFAOYSA-N	267.372	4.047	0	40	CIAB	
CCOc1ccc(NC(=O)C2(C)CCCC2)c2cccnc12	225881205	MRIGGEOXXMHINR-UHFFFAOYSA-N	298.386	4.152	0	40	CIAB	
Nc1cccc(-c2cnc(-c3ccccc3Cl)o2)c1	226102847	RHPQUWAAMQLUQC-UHFFFAOYSA-N	270.719	4.244	0	40	CIAB	
Cc1onc(-c2c(Cl)cccc2Cl)c1/C=C/C(=O)O	165494	GPJWELSOIHCHBG-AATRIKPKSA-N	298.125	4.055	0	40	CIAB	
CC(C)(C)c1cc(OC(=O)CCc2ccccc2)ccc1O	363926	DJTWHWWREUAQPW-UHFFFAOYSA-N	298.382	4.228	0	40	CIAB	
Fc1cccc(Cl)c1CNCc1ccccc1Cl	386382	CBFMHISIMDUBRY-UHFFFAOYSA-N	284.161	4.422	0	40	CIAB	
CN(C)c1ccc(NCc2c(F)cccc2Cl)cc1	572237	SVNORCDCZVMFQE-UHFFFAOYSA-N	278.758	4.157	0	40	CIAB	
Cc1ccccc1Cn1c(C(F)(F)F)nc2ccccc21	572665	MQMWPJVIKLNRCJ-UHFFFAOYSA-N	290.288	4.412	0	40	CIAB	
Cc1ccc(C(=O)c2ccc3c4c(cccc24)CC3)cc1	1664325	KIKKNZGYAOOGGU-UHFFFAOYSA-N	272.347	4.478	0	40	CIAB	
COc1ccc(CCc2ccc3cc(OC)ccc3n2)cc1	1706353	FLNGSAPIOWPNLP-UHFFFAOYSA-N	293.366	4.037	0	40	CIAB	
CC(C)CC[C@H](CCN)c1ccc(OC(C)C)cc1	2454417	YVDKWRWCDKEMHM-MRXNPFEDSA-N	263.425	4.342	0	40	CIAB	
FC(F)(F)COc1ccc(OCc2ccccc2)cc1	2540132	ZDJCEZWOTFPSHI-UHFFFAOYSA-N	282.261	4.207	0	40	CIAB	
CC(c1ccccc1)(c1ccccc1)c1cccnc1	4051655	VEGQMQBHNOTFFM-UHFFFAOYSA-N	259.352	4.436	0	40	CIAB	
CCCN1C(=O)C(C)=C(C)[C@@H]1c1c(C)n(C)c2ccccc12	4749253	BORFDGLGNGZYNG-GOSISDBHSA-N	296.414	4.116	0	40	CIAB	
O=C(Nc1ccccc1)Nc1cccc(Br)c1	5483937	QHVAYAGKWIZZTP-UHFFFAOYSA-N	291.148	4.093	0	40	CIAB	
c1ccc2c(COc3ncnc4ccccc34)cccc2c1	5783147	HZKXAGZNHYVUAZ-UHFFFAOYSA-N	286.334	4.362	0	40	CIAB	
O=C(O)/C=C/c1cc(Cl)ccc1OCc1ccccc1	11949653	AVNMMFOKEMWXFN-RMKNXTFCSA-N	288.730	4.017	0	40	CIAB	
O=C(NCC12CCC3C[C@@H](C[C@@H](C3)C1)C2)Nc1ccccc1	13644893	NRCOLYFSQXIZML-VVVNUSAQSA-N	298.430	4.415	0	40	CIAB	
Cc1ccc(OCc2nc3cc(C)c(C)cc3[nH]2)cc1	15833447	IQTCTPMGCSVNQV-UHFFFAOYSA-N	266.344	4.067	0	40	CIAB	
Fc1ccc(NC(=S)Nc2ccccc2)c(Cl)c1	16221490	BEWAYGMEYZNJFG-UHFFFAOYSA-N	280.755	4.288	0	40	CIAB	
CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(C)cc2C)C1(C)C	16467623	YEFIHKSWLGFEPZ-GOEBONIOSA-N	271.404	4.480	0	40	CIAB	
S=c1ccc(-c2ccccc2)nn1-c1ccccc1	40545007	JSYAMKWNYKGOFE-UHFFFAOYSA-N	264.353	4.269	0	40	CIAB	
Clc1cc(-c2ccccc2)ccc1OC1CCNCC1	42774984	IBYSABMOGXONDQ-UHFFFAOYSA-N	287.790	4.138	0	40	CIAB	
CC(C)N1CCC[C@H]1c1ccc(Nc2ccccc2)nc1	72214078	JWBCRZVEIUTDIM-KRWDZBQOSA-N	281.403	4.371	0	40	CIAB	
CCOCCCC(=O)N[C@H](c1ccccc1C)C(C)(C)C	75106137	DBRYBWDARLISSP-QGZVFWFLSA-N	291.435	4.015	0	40	CIAB	
Cc1cnc(NCc2ccc(C(C)(C)C)cc2)s1	83441216	HECHKNCHPMUGJX-UHFFFAOYSA-N	260.406	4.361	0	40	CIAB	
CC(C)COc1ccc(CN[C@H](C)c2nccs2)cc1	84544460	ZAVDWGZJONASGY-CYBMUJFWSA-N	290.432	4.029	0	40	CIAB	
Cc1cc(OCc2cccc(F)c2)ccc1Br	95915351	SRBPOIOPVMRBQV-UHFFFAOYSA-N	295.151	4.476	0	40	CIAB	
CCCN(CCC)c1ccc(Br)cc1F	95915663	ZYRMNYGWPGBDJG-UHFFFAOYSA-N	274.177	4.215	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)[C@H](C)c1ccccc1	96319177	VZWXFIWOPXVSOV-GFCCVEGCSA-N	273.763	4.391	0	40	CIAB	
CC1CC(COCc2cccc(Br)c2)C1	96525807	RYGHQQCPLHSOLN-UHFFFAOYSA-N	269.182	4.012	0	40	CIAB	
CC(=O)c1cc(Cl)c(Cl)c(OC(F)(F)F)c1	98210694	WGQQSCMMWABIHK-UHFFFAOYSA-N	273.037	4.095	0	40	CIAB	
C[C@@]12CC3CC(NC(=O)C4CCCCC4)(C1)C[C@@](C)(C3)C2	100980760	WDNLYPZYZCPQEW-MJGSYPLASA-N	289.463	4.432	0	40	CIAB	
C[C@]12CC3CC(C(=O)CN4CCCCC4)(C1)C[C@](C)(C3)C2	101024180	JMNPKUMATCMADX-KNCVXQGMSA-N	289.463	4.038	0	40	CIAB	
CC(C)S[Si](SC(C)C)SC(C)C	196230376	JSNFPRDBBIFLRM-UHFFFAOYSA-N	253.554	4.396	0	40	CIAB	
CCC[C@H](C)NC(=O)CCc1c(Cl)cccc1Cl	225351811	JHDFFYRIBLQQEA-JTQLQIEISA-N	288.218	4.231	0	40	CIAB	
Cc1cc(C)cc(NC(=S)Nc2ccccc2)c1	485410	ALQRGFBLHUXYNO-UHFFFAOYSA-N	256.374	4.112	0	40	CIAB	
CCCN(CCC)C(=O)C[C@@H](c1ccccc1)c1ccco1	536465	RXMCZXYALJMKCR-KRWDZBQOSA-N	299.414	4.450	0	40	CIAB	
Cc1cc(C)cc(C(=O)N[C@@H]2CCCc3ccccc32)c1	2773704	SCLDIPVSIYGXGX-GOSISDBHSA-N	279.383	4.111	0	40	CIAB	
CCN(CC)CC[C@@H](O)c1ccc2c(c1)[nH]c1ccccc12	5573002	KPILBBGMVXWUTJ-LJQANCHMSA-N	296.414	4.086	0	40	CIAB	
O=C(Nc1ccccc1F)O[C@@H]1CCCc2ccccc21	6882336	QEEXLOPOPWOQCS-MRXNPFEDSA-N	285.318	4.452	0	40	CIAB	
CCOc1cccc(CNC23CC4CC(CC(C4)C2)C3)c1	8325187	UBZSRFOBOQYLCK-UHFFFAOYSA-N	285.431	4.144	0	40	CIAB	
CC1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1	9189025	ZLOQVCJAIITDMT-UHFFFAOYSA-N	288.243	4.401	0	40	CIAB	
CC1=C(C)[C@@H](c2cn(C)c3ccccc23)N(C(C)(C)C)C1=O	9504922	XOYLFBGATSUASB-KRWDZBQOSA-N	296.414	4.197	0	40	CIAB	
CCN(Cc1ccncc1)Cc1ccc(Cl)c(Cl)c1	9849450	NROQXPZNYWWECU-UHFFFAOYSA-N	295.213	4.411	0	40	CIAB	
Cc1ccc([S@@](=O)O[C@H]2C[C@H](C)CC[C@H]2C(C)C)cc1	12461890	NQICGNSARVCSGJ-HSSOGYSNSA-N	294.460	4.495	0	40	CIAB	
COc1ccc(CNc2cccc(OC(C)C)c2)cc1	19737499	CDWWHPNJEYAUEQ-UHFFFAOYSA-N	271.360	4.095	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)[C@@H](C)Sc2ccccc2)cc1	20108003	UHLMTLNOLNNALO-HUUCEWRRSA-N	299.439	4.353	0	40	CIAB	
O=C(Nc1nc2c(s1)CCC2)c1cccc2ccccc12	27580358	GRJCXVOGSLLTFS-UHFFFAOYSA-N	294.379	4.037	0	40	CIAB	
Cc1cc(C(=O)COc2ccc(C(C)C)cc2)c(C)n1C	35181862	AILNXFOFRWPTSR-UHFFFAOYSA-N	285.387	4.027	0	40	CIAB	
CCc1ccc(CNC(=O)c2cc(Cl)ccc2F)s1	36393317	GBZGOKRZSNYXRF-UHFFFAOYSA-N	297.782	4.033	0	40	CIAB	
Oc1ccc(-c2csc(C3CCCCC3)n2)c(O)c1	48354331	PUTCJEZWCMDNHC-UHFFFAOYSA-N	275.373	4.269	0	40	CIAB	
CCCn1c(CN(C)Cc2ccccc2)nc2ccccc21	54237126	UHGCHDVNBXTIRP-UHFFFAOYSA-N	293.414	4.078	0	40	CIAB	
c1ccc(CN(Cc2ccncc2)Cc2ccsc2)cc1	72398370	BZMIMDQJVROVMF-UHFFFAOYSA-N	294.423	4.346	0	40	CIAB	
Cc1ccc([C@H](O)c2[nH]c3ccc(C)cc3c2C)cc1	72434032	OPMMGHXYXGFRLP-SFHVURJKSA-N	265.356	4.175	0	40	CIAB	
C[C@@H](Cc1ccc2ccccc2n1)SC1=NCCS1	83090387	JFITXHFQKHADNW-NSHDSACASA-N	288.441	4.002	0	40	CIAB	
COc1ccc(NC(=O)N2C[C@H](C)CC[C@@H]2C)c(Cl)c1	89922709	DHOWORQHPMKXQK-MNOVXSKESA-N	296.798	4.001	0	40	CIAB	
Cc1nc(C)c(C(=O)N(c2ccc(Cl)cc2)C(C)C)o1	95407157	KQEWEKRBAULYRL-UHFFFAOYSA-N	292.766	4.000	0	40	CIAB	
CSc1cccc(C(=O)c2cc(Cl)ccc2F)c1	95917237	WNAZVCHRCIDRLP-UHFFFAOYSA-N	280.751	4.432	0	40	CIAB	
c1ccc(N2N=NC34[C@@H]5CC[C@H](C5)C23[C@@H]2CC[C@@H]4C2)cc1	101003399	ZHPHRGNZPVRCFU-HRBPYXDQSA-N	279.387	4.211	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)C1[C@H]2CC/C=C/CC[C@@H]12	102707083	VSPPPJNKJJJHLX-FEDHDSKHSA-N	275.779	4.271	0	40	CIAB	
Fc1ccccc1NC(=S)Nc1cccc2ncccc12	215672872	LLTFWRYQINLKQK-UHFFFAOYSA-N	297.358	4.183	0	40	CIAB	
CCC[C@H](C(=O)O)N1c2cc(C)ccc2C(C)=CC1(C)C	223215116	RVYHTBNZSHPKPJ-OAHLLOKOSA-N	287.403	4.250	0	40	CIAB	
CCc1ccc(CC(=O)N[C@H](CC)c2ccccc2C)cc1	225806783	YFFBTUQILKKZMS-LJQANCHMSA-N	295.426	4.367	0	40	CIAB	
Cc1ccc2ccccc2c1[C@@H](O)c1cccc(N)c1C	226294502	CNRYDLDYBWZIAT-IBGZPJMESA-N	277.367	4.121	0	40	CIAB	
CCCOc1ccc(C(=S)NCc2ccccc2C)cc1	408577410	SKYIHKMGNDBGIF-UHFFFAOYSA-N	299.439	4.249	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1cccc(C)c1	1775995729	GNFSIDREEHPBHC-IYBDPMFKSA-N	270.376	4.100	0	40	CIAB	
COc1ccc(-c2noc(C)c2-c2ccc(OC)cc2)cc1	1514765	CKKXCPZQKHHECC-UHFFFAOYSA-N	295.338	4.334	0	40	CIAB	
COc1cccc(-c2cc3cc(Cl)ccc3[nH]2)c1	1518007	FRXVACMGEBEXKA-UHFFFAOYSA-N	257.720	4.497	0	40	CIAB	
CCOC(=O)C(C)(C)CC(=O)c1ccc2ccccc2c1	2379020	HNKBRVPQEHTSCT-UHFFFAOYSA-N	284.355	4.002	0	40	CIAB	
COc1ccccc1CCC(=O)c1ccc(F)cc1Cl	2516476	XQSQMXSMLLGAGB-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
C/C=C/[C@H]1OC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1	4177790	MXBMGEWNHKBTSP-JYQJSXGCSA-N	293.366	4.325	0	40	CIAB	
Cc1cc(C)c(NC(=O)Cc2cccs2)c(Cl)c1	5538608	KHUDMOUMUCDHBS-UHFFFAOYSA-N	279.792	4.200	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1F)c1ccccc1Cl	6336357	LQJWWBWULXASLX-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
CCN(CC)c1c(SC)nc2ccccc2c1C	6391830	NMGWXPTZFOQYIV-UHFFFAOYSA-N	260.406	4.111	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)OCc1cccs1	6528245	VQMGHFPNOUAEOF-UHFFFAOYSA-N	267.737	4.150	0	40	CIAB	
Cc1nn2cc(-c3ccc(Cl)cc3Cl)nc2s1	6566792	NUHDLAIUNRWQSR-UHFFFAOYSA-N	284.171	4.073	0	40	CIAB	
Cc1ccc([C@@H](NC(=O)C2CCC2)c2ccccc2)cc1	7686070	XUMAQUOQWBPHQS-SFHVURJKSA-N	279.383	4.001	0	40	CIAB	
CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2cc3ccccc3[nH]2)C1	9303216	RPUJVSJHGXHSGV-LIRRHRJNSA-N	296.414	4.209	0	40	CIAB	
CSc1nc(-c2ccccc2Cl)nc(C)c1C(C)=O	9305739	QXGHWRFGKXUDIC-UHFFFAOYSA-N	292.791	4.030	0	40	CIAB	
CC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1	15933853	LMMQZGGLVOLDOE-UHFFFAOYSA-N	294.354	4.022	0	40	CIAB	
CC(=O)Oc1ccc(C)c([C@@H](C)C(Cl)(Cl)Cl)c1	17378940	ITGRLPWQEPOXDB-MRVPVSSYSA-N	295.593	4.394	0	40	CIAB	
Cc1cc([C@H]2CCCCCN2Cc2ccccc2F)on1	19120313	HMGKRVZJTZNNHZ-MRXNPFEDSA-N	288.366	4.239	0	40	CIAB	
CCc1ccc(NC(=O)[C@@H]2C[C@@H](C)Nc3ccccc32)cc1	20027725	XPXOFNZOAOCDHE-CXAGYDPISA-N	294.398	4.175	0	40	CIAB	
C[C@H](NC(=O)NC1CCCCC1)c1ccccc1Cl	20538649	XYQZVZLNUBOVBE-NSHDSACASA-N	280.799	4.033	0	40	CIAB	
Cc1ccc(OC2CCCCC2)c(Br)c1	20551382	BBADWXREUQFKNB-UHFFFAOYSA-N	269.182	4.469	0	40	CIAB	
CC(C)CC(=O)Nc1nc2c(s1)CC[C@H](C(C)(C)C)C2	27583411	MFWILOYFXSEDDX-NSHDSACASA-N	294.464	4.279	0	40	CIAB	
Cc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(Cl)cc1	33716482	MYDMZCBPIPOOQR-KRWDZBQOSA-N	296.801	4.365	0	40	CIAB	
CCN1CCCC[C@@H]1c1cccnc1Oc1ccccc1	72212215	KSPHDUOUEMVINH-QGZVFWFLSA-N	282.387	4.421	0	40	CIAB	
c1cnc2[nH]c(C3CCCC3)c(CN3CCCCC3)c2c1	72393369	LSAGHPLPTCXICO-UHFFFAOYSA-N	283.419	4.206	0	40	CIAB	
Cc1ccc(C)c2c(Nc3ccc(C(=O)O)cc3)ccnc12	78401427	MDCQTZNKUMXKHH-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
CC(=O)c1ccc2c(c1)Sc1ccc(C(C)=O)cc1N2C	96315995	MVCHMABGXIOSQD-UHFFFAOYSA-N	297.379	4.324	0	40	CIAB	
COP(=O)(OC)C1(c2ccccc2)[C@@H]2[C@@H]1[C@@H]1CC[C@@H]2C1	104148295	RTZCVGBLWXNREY-UXOAXIEHSA-N	292.315	4.044	0	40	CIAB	
CCC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F	167482366	HJGBFOHGUYOORT-UHFFFAOYSA-N	270.172	4.317	0	40	CIAB	
Cc1cc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)ccc1N	216917442	ZSSDBOZGLHORJA-UHFFFAOYSA-N	292.169	4.427	0	40	CIAB	
CCc1ccc(CC(=O)Nc2cc(Cl)ccc2C)cc1	224424174	PKDXAWUXKYYTKD-UHFFFAOYSA-N	287.790	4.392	0	40	CIAB	
O=C(c1cc(Cl)ccc1Cl)C(F)(F)C(F)(F)F	228757730	WXXHMTOPQKYRCO-UHFFFAOYSA-N	293.018	4.374	0	40	CIAB	
CCC[C@@H](C)CC(=O)Nc1c2c(cc3c1CCC3)CCC2	1524274151	ZRQIEEBJZXEGRJ-CYBMUJFWSA-N	285.431	4.429	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccccc2C)cc1	336344	GFSZQNYOBQCSIF-UHFFFAOYSA-N	256.374	4.112	0	40	CIAB	
CC(C)Cc1ccc([C@@H](C)C(=O)Nc2cccnc2)cc1	363906	WCSQBKOQVXXQCN-CQSZACIVSA-N	282.387	4.022	0	40	CIAB	
COc1cccc([C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c1O	2130698	YPUMYHHWYPOEPH-XTQGRXLLSA-N	260.377	4.331	0	40	CIAB	
Cc1ccc(-c2csc(NC(=O)CC(C)(C)C)n2)cc1	3334222	UPSISDVTMUBURD-UHFFFAOYSA-N	288.416	4.493	0	40	CIAB	
COc1ccc2oc(C(=O)Nc3ccccc3)c(C)c2c1	3561754	ZFSJGNCHIBXRMM-UHFFFAOYSA-N	281.311	4.002	0	40	CIAB	
CSCc1nc(Cl)c2c3c(sc2n1)CCCC3	3887550	QQPQFRSUAUEYHK-UHFFFAOYSA-N	284.837	4.087	0	40	CIAB	
C1=C2[C@@H]3CCCC[C@@H]3O[C@@H](CN3CCCCC3)[C@@H]2CCC1	4027242	ZLGSKKXUVINAIN-RDGPPVDQSA-N	289.463	4.156	0	40	CIAB	biogenic
C[C@@H](NC(=O)/C=C/c1ccco1)C12CC3CC(CC(C3)C1)C2	4520406	FYZDHJODBXAXDT-ZVZMTHRSSA-N	299.414	4.014	0	40	CIAB	
Cc1ccc(NC2=NN=C(c3ccc(C)cc3)CS2)cc1	5866286	QTOHAAAVSPUHKJ-UHFFFAOYSA-N	295.411	4.222	0	40	CIAB	
Cc1ccc(CNCc2ccc(C(F)(F)F)cc2)cc1	6603001	YWUXPHAMQLEMSI-UHFFFAOYSA-N	279.305	4.304	0	40	CIAB	
Oc1ccc(-c2nc(-c3cc(F)ccc3F)cs2)cc1	8297585	YBKXGBPPEUDHCK-UHFFFAOYSA-N	289.306	4.461	0	40	CIAB	
CCOC(CSc1cc(C)c2ccccc2n1)OCC	13284220	XGWNFLZWEKDQFK-UHFFFAOYSA-N	291.416	4.034	0	40	CIAB	
CCOc1ccc(C(=O)NC[C@@H](CC)c2ccccc2)cc1	14184401	RWPCUCZVAJCUAZ-OAHLLOKOSA-N	297.398	4.009	0	40	CIAB	
CCOc1cc(CNc2ccc(C)c(Cl)c2)ccc1O	19900695	WTXFHIAICUPFKP-UHFFFAOYSA-N	291.778	4.365	0	40	CIAB	
CC[C@@H](Oc1ccccc1C)C(=O)N[C@H](C)c1ccccc1	20111625	HIUKUEADLLFZTA-NVXWUHKLSA-N	297.398	4.030	0	40	CIAB	
CC(C)(C)[C@@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)nc1	20341580	VZZCTHZHGLBWQT-CHWSQXEVSA-N	294.826	4.070	0	40	CIAB	
FC(F)(F)Sc1ccc(NCc2ccncc2)cc1	35041264	GUOMYTVTDRFUBS-UHFFFAOYSA-N	284.306	4.306	0	40	CIAB	
O=C(/C=C/c1ccsc1)Nc1cccc(-c2cnco2)c1	65158498	GDWWLHPKRHLBOZ-SNAWJCMRSA-N	296.351	4.055	0	40	CIAB	
O=C(O)[C@@H]1C[C@H]1c1ccc(-c2cccc(C(F)(F)F)c2)o1	70453063	KZPJTWXWGFANBO-GHMZBOCLSA-N	296.244	4.154	0	40	CIAB	
Cc1cc(Br)ncc1SC(C)(C)C	72222966	ZVMWPADAUCJARW-UHFFFAOYSA-N	260.200	4.043	0	40	CIAB	
C[C@H](C(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1	85418960	YZAUULUSHNUJIP-JTQLQIEISA-N	277.726	4.221	0	40	CIAB	
Cc1ccc(NC(=O)[C@]23CC[C@@](C)(C(=O)C2)C3(C)C)c(C)c1	100931869	ZEKSWRWUBYRUEV-OALUTQOASA-N	299.414	4.027	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)[C@H]1C[C@H]2CC[C@H]1C2	102062481	VQRWDUMGQKOVHE-SRVKXCTJSA-N	263.768	4.023	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)c1ccccc1)C2	103317737	FLOISDYCXINJOB-ZQIUZPCESA-N	258.361	4.058	0	40	CIAB	
Cc1ccc2[nH]c(C34CC5CC(CC(C5)C3)C4)nc2c1	112866355	GHFICNMNENOPHY-UHFFFAOYSA-N	266.388	4.339	0	40	CIAB	
CC[C@@H](C)Oc1ccc2c(c1)c(CN)c(C)n2CC(C)C	223757871	DWQAAFYVKULGJS-CYBMUJFWSA-N	288.435	4.242	0	40	CIAB	
CC(C)Cc1ccc(C(=O)COCc2ccccc2)cc1	382675595	OZJSXKCBRYUQLB-UHFFFAOYSA-N	282.383	4.285	0	40	CIAB	
FCCCCOc1ccc(Cl)cc1Br	388745764	VUVQNUDFDIQMJR-UHFFFAOYSA-N	281.552	4.231	0	40	CIAB	
C[C@H]1C[C@H](C)OC(c2ccc(Cl)cc2Cl)O1	1583860	KQZRSXYYNRYSLL-YUMQZZPRSA-N	261.148	4.206	0	40	CIAB	
CC(C)CCOC(OCCC(C)C)OCCC(C)C	1587611	VREQXNOSMRESDG-UHFFFAOYSA-N	274.445	4.458	0	40	CIAB	
FC1(F)S[C@@H]2c3ccccc3CC[C@@H]2C1(F)F	1697886	UMCBRGMYDNHVKZ-VHSXEESVSA-N	262.271	4.265	0	40	CIAB	
CC(C)CC[C@@H](CC(=O)O)c1ccc(OC(C)C)cc1	2448287	GJHITIHFMIFOPO-HNNXBMFYSA-N	278.392	4.468	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccccc2)c(Cl)c1	3556478	RBWJSJPDWYPQAR-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
c1ccc2[nH]c(CCCc3nc4ccccc4s3)nc2c1	4937164	ZBKBPYQXHARABL-UHFFFAOYSA-N	293.395	4.348	0	40	CIAB	
C(=C/c1ccc2ccccc2n1)\c1ccc2c(c1)OCCO2	5127915	FTQKHPJHIXFLAH-VMPITWQZSA-N	289.334	4.176	0	40	CIAB	
Oc1ccc(-c2nc(-c3ccc(F)c(F)c3)cs2)cc1	8297577	LHRVIASYCJURDG-UHFFFAOYSA-N	289.306	4.461	0	40	CIAB	
COc1ccc(NC(=O)N2CCC[C@H]2c2ccccc2)cc1	12851225	XABGAUBWFSEJOS-KRWDZBQOSA-N	296.370	4.064	0	40	CIAB	
CCCCOc1ccccc1C(=O)Nc1ccc(OC)cc1	14031987	BANCNMGTGGIBII-UHFFFAOYSA-N	299.370	4.126	0	40	CIAB	
COc1ccc(C)cc1NC(=O)Nc1ccc2c(c1)CCC2	15952138	SBOFJNZVSKNTDH-UHFFFAOYSA-N	296.370	4.136	0	40	CIAB	
C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)Nc2ccccc2)o1	16202797	ZLAUADMNIGZZKB-OGETYJQASA-N	267.328	4.055	0	40	CIAB	
CSc1ccc(NC(=O)/C=C\c2ccccc2)cc1	17023870	RMEXHRHHMLRUTF-GHXNOFRVSA-N	269.369	4.060	0	40	CIAB	
O=C(O)c1ccc(-c2nc3ccccc3s2)cc1Cl	20154440	FAQGVJVKJSCQEG-UHFFFAOYSA-N	289.743	4.315	0	40	CIAB	
Cc1ccc(OC(=O)c2cc(-c3ccccc3)on2)cc1C	20896622	MKBRSWDFRCZTBI-UHFFFAOYSA-N	293.322	4.178	0	40	CIAB	
CCC[C@H](C)NC(=O)c1cc(C2CC2)nc2ccccc12	24977402	LFPAZFSCPJIPHZ-LBPRGKRZSA-N	282.387	4.031	0	40	CIAB	
CC(C)[C@H](C)N(C)C(=O)c1cc2ccccc2c(Cl)n1	35239195	DOQWPWSBIUIUBM-NSHDSACASA-N	290.794	4.005	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1Cc1cc(F)cc2cccnc12	40083300	GOYCCNWBDSOXQH-CYBMUJFWSA-N	292.357	4.325	0	40	CIAB	
Cc1ccc(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c(C)c1	40095424	QGGMDVOMNXXOFX-HOTGVXAUSA-N	286.419	4.347	0	40	CIAB	
COc1ccc(NC(=O)Nc2ccc(F)c(C)c2)c(C)c1	51355935	IVBGNRHCAFIFHX-UHFFFAOYSA-N	288.322	4.095	0	40	CIAB	
COc1ccc2oc(-c3ccc(F)c(Cl)c3)nc2c1	57351631	GDNPTTCTGCSBAF-UHFFFAOYSA-N	277.682	4.296	0	40	CIAB	
Clc1cc(SCc2ccccc2Cl)ncn1	67255175	ASWSGCNHAPPOGC-UHFFFAOYSA-N	271.172	4.076	0	40	CIAB	
Clc1cccc(-c2cccc(Br)n2)c1	84025526	YTTVVZYZVVRENI-UHFFFAOYSA-N	268.541	4.165	0	40	CIAB	
CCCCCOc1cc(Br)cc(F)c1F	95915414	WWHWGEXAVXXEQE-UHFFFAOYSA-N	279.124	4.296	0	40	CIAB	
O=C(c1cc(F)c(F)c(F)c1)c1ccc(F)c(Cl)c1	95917352	AHWCAIMTFAXGAE-UHFFFAOYSA-N	288.627	4.127	0	40	CIAB	
CSc1ccc([C@H](C)NCc2scnc2C)cc1F	95967735	HMRFVICIVQRQBK-VIFPVBQESA-N	296.436	4.163	0	40	CIAB	
C[C@H](N[C@@H](C)c1cccs1)c1noc(-c2ccccc2)n1	95969359	TVOXLLARNSOGDM-RYUDHWBXSA-N	299.399	4.210	0	40	CIAB	
CC(C)(C)CC(=O)N1CCC[C@@H]1/C=C/c1ccccc1	96002273	PAVFJQRFOHSBCU-LPQFERQCSA-N	271.404	4.127	0	40	CIAB	
Fc1cccc(F)c1OCc1ccc(Br)cc1	105735288	ZBMLVIWHCQJNIQ-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
CC[Si](CC)(CC)c1c(Cl)cncc1Cl	217337897	IZKMTWKZMRHQSO-UHFFFAOYSA-N	262.256	4.104	0	40	CIAB	
FC(F)c1cccc(-c2cccc(C(F)F)n2)n1	217739426	HPTLOOCQHZNMBD-UHFFFAOYSA-N	256.202	4.019	0	40	CIAB	
Cc1cccc(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)c1	223401464	OGYKEYZUWHSGIR-MRXNPFEDSA-N	281.399	4.411	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H](C)c2cc(C)ccc2C)nc1	225538620	KJRZOQHZLRZCDD-AWEZNQCLSA-N	299.443	4.054	0	40	CIAB	
CCCC(CCC)C(=O)c1ccccc1C(=O)OCC	575361832	NCEDYQXXRJPPRL-UHFFFAOYSA-N	276.376	4.262	0	40	CIAB	
Brc1ccc2noc(-c3ccccc3)c2c1	113981	HKEVIXPPTCEYEW-UHFFFAOYSA-N	274.117	4.257	0	40	CIAB	
O=C(Nc1nccs1)[C@@H](c1ccccc1)C1CCCC1	249452	KSIYKTIVIBBYOQ-AWEZNQCLSA-N	286.400	4.056	0	40	CIAB	
CCOc1ccc(-c2nc(N)sc2-c2ccccc2)cc1	1512384	ZOXXOUVBXCUUKI-UHFFFAOYSA-N	296.395	4.458	0	40	CIAB	
CCc1ccc(Cl)c(CC)c1NC(=O)c1ccco1	3349473	VJKQSLAUXJHFJZ-UHFFFAOYSA-N	277.751	4.310	0	40	CIAB	
CC(C)(C)c1ccc(Cn2c(=O)ccc3ccccc32)cc1	4107039	VMUBNXUJSZTKBJ-UHFFFAOYSA-N	291.394	4.347	0	40	CIAB	
O=C(Sc1ccc(Br)cc1)c1ccccc1	4159311	SMAUCUNUIDJINO-UHFFFAOYSA-N	293.185	4.382	0	40	CIAB	
COc1ccccc1CSc1nc2ccccc2o1	5676436	XPCHOTHGJWNLSP-UHFFFAOYSA-N	271.341	4.129	0	40	CIAB	
CCCCOc1ccc(NC(=O)c2ccccc2C)cc1	5951663	VFOVRRDDAMOHFD-UHFFFAOYSA-N	283.371	4.426	0	40	CIAB	
COc1ccc(Cl)cc1CNc1ccc(F)cc1	8161256	ZWEMKRBMCZFWJB-UHFFFAOYSA-N	265.715	4.100	0	40	CIAB	
CCOc1ccc(C(=O)N[C@H](CC)c2ccc(C)cc2)cc1	15741845	WZRGVAWGTGJABA-GOSISDBHSA-N	297.398	4.275	0	40	CIAB	
Cc1cc(-c2cccc3ccccc23)[nH]c(=S)n1	22126586	JUGIXAVTYFJBNO-UHFFFAOYSA-N	252.342	4.268	0	40	CIAB	
c1ccc(-n2ccc(-c3c[nH]c4ccccc34)n2)cc1	22126900	JBLSJJFNNIGWMG-UHFFFAOYSA-N	259.312	4.021	0	40	CIAB	
O=C(O)c1ccc2nc(-c3ccccc3Cl)sc2c1	31894245	HNZXMZDCWPONAA-UHFFFAOYSA-N	289.743	4.315	0	40	CIAB	
CC(C)Oc1cccc(C(=O)/C=C/c2ccccc2)c1	35785888	IFLOATUSTKZASF-VAWYXSNFSA-N	266.340	4.370	0	40	CIAB	
Cc1ccc(C)c(C(=O)CC2(CC(=O)O)CCCCC2)c1	37364700	RUUZHXMFWFAYNV-UHFFFAOYSA-N	288.387	4.301	0	40	CIAB	
O=C1CC[C@H](c2ccc(Cl)cc2)c2ccccc21	39343600	VLJJFAJBTHYFKK-CYBMUJFWSA-N	256.732	4.448	0	40	CIAB	in-vitro
C[C@@H](c1ccncc1)N(C)C(=O)c1cc2ccccc2s1	69951829	MIAWEBNYGCBRPC-LBPRGKRZSA-N	296.395	4.130	0	40	CIAB	
O=C(O)[C@H]1C[C@H]1c1ccc(-c2cccc(C(F)(F)F)c2)o1	70453061	KZPJTWXWGFANBO-MNOVXSKESA-N	296.244	4.154	0	40	CIAB	
Clc1ccccc1-c1cncc(Br)c1	71624587	ZEAGJAPOXBXKDE-UHFFFAOYSA-N	268.541	4.165	0	40	CIAB	
Cc1[nH]c(C(=O)O)c(C)c1-c1ccc(C(C)(C)C)cc1	84191226	ALWRQBGKNCMHQA-UHFFFAOYSA-N	271.360	4.294	0	40	CIAB	
Cc1ccc2nc(C)cc(Nc3ccc(C(=O)O)cc3)c2c1	95481309	ITWACVCQROJTCV-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
Cc1nc2cc(C(=O)NC(C)(C)CC(C)(C)C)ccc2o1	408731137	KSKMAMLJHNOZLF-UHFFFAOYSA-N	288.391	4.081	0	40	CIAB	
CCCc1sc(NC(C)=O)nc1-c1ccc(Cl)cc1	408827079	MCTRSVWJJBDXLD-UHFFFAOYSA-N	294.807	4.374	0	40	CIAB	
CC(C)CN1C(=O)/C(=C\c2ccc(F)cc2)c2ccccc21	409119751	QRJBBKWHYCVOJY-BOPFTXTBSA-N	295.357	4.369	0	40	CIAB	
CC(C)(C)Oc1ccc(C(=O)Cc2cccs2)cc1	575357408	CJUJYWDFBZOMGP-UHFFFAOYSA-N	274.385	4.351	0	40	CIAB	
CCCc1cnc(NC(=O)[C@@H]2CCC[C@@H]2CCC)s1	1535221797	FZFLUMSGMVTZKC-WCQYABFASA-N	280.437	4.251	0	40	CIAB	
CC(=O)c1ccc(N2Cc3cc(C)c(C)cc3C2)cc1	559718	ILJRULXNPDBOSW-UHFFFAOYSA-N	265.356	4.026	0	40	CIAB	
CC[C@H](C)c1ccccc1OC[C@@H](C)OC(=O)C(C)C	1583867	MNHBCDGOEITLKO-UONOGXRCSA-N	278.392	4.167	0	40	CIAB	
Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(C)o1	2763966	STANQHGHWXUQMF-UHFFFAOYSA-N	283.249	4.168	0	40	CIAB	
Cc1cccc(CSc2ncnc3ccccc23)c1	4162983	HETSIGRSHAUOFG-UHFFFAOYSA-N	266.369	4.231	0	40	CIAB	
Cc1cc(C)cc(C(=O)c2ccc(Br)cc2)c1	4241673	LJFRPMOZPXNBPA-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
COCc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1	7400995	TUPGOXZPQAFWTM-UHFFFAOYSA-N	291.350	4.239	0	40	CIAB	
CCCCNC(=S)Nc1ccc(SC(F)F)cc1	13684890	XVWDFJXCKUFDON-UHFFFAOYSA-N	290.404	4.088	0	40	CIAB	
CC(C)CCNC(=S)Nc1ccc(C(C)C)cc1	13821142	GLRYACBBGMNELB-UHFFFAOYSA-N	264.438	4.143	0	40	CIAB	
CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(C)cc1C	14022346	REHFEEIQYSVACX-GOSISDBHSA-N	297.398	4.408	0	40	CIAB	
Nc1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1	20423992	SGVXJEGZEWITRW-UHFFFAOYSA-N	279.126	4.384	0	40	CIAB	
Cc1ccc(OCCCCCCn2ccnc2)cc1C	23115526	IYGOTIJBLZPHKB-UHFFFAOYSA-N	272.392	4.139	0	40	CIAB	
C[C@H](NC(=O)CCc1cccs1)c1ccccc1Cl	23224423	JFEJHPNYTGPWFV-NSHDSACASA-N	293.819	4.212	0	40	CIAB	
COc1cccc2cc([C@@H](C)NC(=O)CCC(C)C)oc12	25198070	NFOKHOKTSVYHTC-GFCCVEGCSA-N	289.375	4.055	0	40	CIAB	
Fc1ccc(-c2nsc(Nc3ccccc3)n2)cc1	27027611	HQPURIIZTNRODR-UHFFFAOYSA-N	271.320	4.088	0	40	CIAB	
CCOc1ccccc1C(=O)c1ccc(C(C)C)cc1	36819380	IPYNGWAUMGHHAN-UHFFFAOYSA-N	268.356	4.440	0	40	CIAB	
CCc1cc(C)n(Cc2cccc3ccccc23)c1C=O	78405216	VUXGQTGYTJWPKE-UHFFFAOYSA-N	277.367	4.373	0	40	CIAB	
COc1cccc([C@H](C)Sc2nnc(C3CC3)s2)c1	84656255	SDFSOZOYBCFYAV-VIFPVBQESA-N	292.429	4.277	0	40	CIAB	
O=C(c1sccc1Br)C1CCCCC1	87568693	BWHNOFDSLKFSQK-UHFFFAOYSA-N	273.195	4.274	0	40	CIAB	
CC(C)(C)c1cc(C(C)(C)C)c2cc(F)c(=O)[nH]c2c1	96171832	UPHZAQJMOZFELV-UHFFFAOYSA-N	275.367	4.262	0	40	CIAB	
CC[C@@H](C)N1c2c(OC)cc(C=O)cc2C(C)=CC1(C)C	223183473	LLFAFJRMELZDMF-CYBMUJFWSA-N	287.403	4.308	0	40	CIAB	
Cc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)c(Cl)c1	225002552	OIYUBPQWSLJMDF-LBPRGKRZSA-N	285.774	4.240	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)c1conc1-c1ccccc1	225871124	AKMVNSKMLUQNGR-UHFFFAOYSA-N	298.729	4.247	0	40	CIAB	
Fc1ccc([C@@H]2Nc3ccc(F)cc3[C@@H]3OCC[C@H]23)cc1	230297872	CIRCUYQZVZSJMW-XOKHGSTOSA-N	287.309	4.209	0	40	CIAB	
O=C(Nc1ccc2c(c1)CCC2)c1ccc(Cl)cc1	250994	BNKIHWLMTNBZFQ-UHFFFAOYSA-N	271.747	4.081	0	40	CIAB	
Cc1cc(C)c(C)c(Cn2cnc3ccccc32)c1C	352864	MGPHMZYKOGGVIZ-UHFFFAOYSA-N	264.372	4.318	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2cc(C)ccc2C)c1	514815	LAOMWVDNQSWYIR-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
Oc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1	613262	IHEWKLRWCVXDOL-UHFFFAOYSA-N	286.331	4.398	0	40	CIAB	
CC[C@@H](C)C(=O)OCC(=O)c1ccc(-c2ccccc2)cc1	1598872	AAELEXHXAJIHRT-CQSZACIVSA-N	296.366	4.126	0	40	CIAB	
CCCCN(CCCC)C[C@H](O)CCCC(C)C	1684140	KJGZSLGIMYUOJC-MRXNPFEDSA-N	257.462	4.076	0	40	CIAB	
CCCSc1ncnc2sc3c(c12)CC[C@H](C)C3	1778571	RUNCKKNWGXUZGZ-VIFPVBQESA-N	278.446	4.318	0	40	CIAB	
CC(C)[C@H](CCNCc1ccco1)[C@@H]1CCOC(C)(C)C1	2107564	HNVRQBGJTGWGDS-WBVHZDCISA-N	293.451	4.237	0	40	CIAB	biogenic
CC(C)=CCC/C(C)=C/COC(=O)c1ccccc1N	2384654	QLRICECRKJGSKQ-SDNWHVSQSA-N	273.376	4.118	0	40	CIAB	
O=C(OCc1c(F)cccc1Cl)C1CCCCC1	3320467	RJAIYFROXBXTDI-UHFFFAOYSA-N	270.731	4.103	0	40	CIAB	
Cc1cccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1	3481248	XTXAHCLCMWZJQO-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
CC(C)(C)N1C[C@H]([C@H](O)c2ccccc2)[C@@H]1c1ccccc1	5105216	YDCYRILBEMTSIT-GBESFXJTSA-N	295.426	4.192	0	40	CIAB	
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1	5358390	TTYVYRHNIVBWCB-CWRNSKLLSA-N	260.377	4.304	0	40	CIAB	
CCCNCc1ccc(OCc2ccc(C)cc2)c(OC)c1	7262356	IWLSHCFLIIGRLW-UHFFFAOYSA-N	299.414	4.082	0	40	CIAB	
CSc1ccc(NC(=O)c2ccc(Cl)s2)cc1	8023780	DKLAKEOULHMIPA-UHFFFAOYSA-N	283.805	4.376	0	40	CIAB	
Cc1c(N)nc2ccccc2c1-c1cccc(Cl)c1	8306457	UIAZDXHCVUTTRG-UHFFFAOYSA-N	268.747	4.446	0	40	CIAB	
O=C(O)CSCc1c(-c2ccccc2)[nH]c2ccccc12	9355612	CGBUNGDXIXIASV-UHFFFAOYSA-N	297.379	4.153	0	40	CIAB	
O=C(/C=C/c1ccccc1)N1CCC[C@H]1c1ccccc1	9894927	WLKGGFAJZATINN-JKGDOXCYSA-N	277.367	4.064	0	40	CIAB	
O=C(/C=C\c1ccco1)Nc1nc(-c2ccccc2)cs1	13471571	YIIRFQMKDHEBDI-HJWRWDBZSA-N	296.351	4.055	0	40	CIAB	
COc1cccc(NC(=S)Nc2ccc(Cl)cc2)c1	13786446	CEQQOKWBRHRARL-UHFFFAOYSA-N	292.791	4.158	0	40	CIAB	
CC[C@H](NC(=O)Cc1ccc(C)c(C)c1)c1ccccc1	20109151	VUARJTTTWMFMCO-SFHVURJKSA-N	281.399	4.113	0	40	CIAB	
CC[C@]1(C)Nc2ccccc2C(=O)N1C1CCCCC1	20636635	QYTWOMDHUFMNBQ-QGZVFWFLSA-N	272.392	4.013	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1cccc(OC(F)F)c1	37357893	NAPIGEFGLKTBJY-UHFFFAOYSA-N	282.673	4.172	0	40	CIAB	
CC(=O)c1cc(-c2ccccc2)c2ccccc2c1O	38337774	WIVXTNVWJNGFFG-UHFFFAOYSA-N	262.308	4.415	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)N(C)Cc1sccc1C	43276953	GRWHXNUHCSLNIV-UHFFFAOYSA-N	292.379	4.168	0	40	CIAB	
CC[C@@H](C(=O)N(Cc1ccsc1)C1CC1)c1ccccc1	49521842	SAXGBSWLUMHOBR-QGZVFWFLSA-N	299.439	4.433	0	40	CIAB	
O[C@@H](c1ccccc1)c1ccc(Sc2ccccc2)nc1	72225200	RQAPTARMAQIFNH-SFHVURJKSA-N	293.391	4.315	0	40	CIAB	
Cc1ccc(-c2cc(C(=O)Nc3ccccc3C)on2)cc1	73841192	FRBJXGGEWKKAGA-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
CC[C@H](C)n1nccc1NCc1cnc(C2CCC2)s1	95415449	SACLVXCKVKABBV-NSHDSACASA-N	290.436	4.190	0	40	CIAB	
CCOC(=O)[C@H](C)n1c(-c2ccccc2)cc2c1CCCC2	95951503	WDGNDOVTHISUBV-AWEZNQCLSA-N	297.398	4.158	0	40	CIAB	
CCOc1cc(CN[C@H](C)CC)ccc1O[C@H](C)CC	225157710	FRPOAVSNAXPKFB-ZIAGYGMSSA-N	279.424	4.151	0	40	CIAB	
Cc1ccc([C@H](C)NC(=S)Nc2ncccc2C)cc1C	225708537	ICCDTXCGHYONLO-AWEZNQCLSA-N	299.443	4.054	0	40	CIAB	
COc1ccc(-c2c(C(C)=O)c(C)nc3ccccc23)cc1	33944	KLCBACVWVITMDC-UHFFFAOYSA-N	291.350	4.421	0	40	CIAB	
c1coc(CNc2ncnc3sc4c(c23)CCCCC4)c1	90269	QNLDITBIBMNEEP-UHFFFAOYSA-N	299.399	4.165	0	40	CIAB	
Cc1ccc(O)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1	383791	KZLQJCCMFNAJCR-UHFFFAOYSA-N	283.371	4.250	0	40	CIAB	
O=C1[C@H](c2ccccc2)c2ccccc2N1Cc1ccccc1	1043238	JVOOROOSCRPRFJ-HXUWFJFHSA-N	299.373	4.365	0	40	CIAB	
O=c1c(Cc2ccc(Cl)cc2)coc2ccccc12	1611319	FMUHBSUGWDSJFZ-UHFFFAOYSA-N	270.715	4.037	0	40	CIAB	
Clc1ccccc1OCOCOc1ccccc1Cl	3108300	WAFBKVVOZPWCBA-UHFFFAOYSA-N	299.153	4.383	0	40	CIAB	
O=C(c1cccc(Cl)c1)c1cccc(Br)c1	4241352	WXMHVTXKPGMUOB-UHFFFAOYSA-N	295.563	4.334	0	40	CIAB	
Cc1ccc([C@@H]2CN=N[C@@]23CCc2ccccc2C3=O)cc1	4664593	JUXIXWFVFXPKRI-HKUYNNGSSA-N	290.366	4.112	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCCCCC1	5670607	VPSCIJNGGYLNNM-SOFGYWHQSA-N	298.213	4.409	0	40	CIAB	
CCCCN(CCCC)C[C@@H](O)c1ccc(Cl)cc1	5973441	CSQQESYTVYVDKW-MRXNPFEDSA-N	283.843	4.276	0	40	CIAB	
Cc1ccc2sc(/C=C/c3cccnc3)nc2c1	7586758	GNBCNASGXGQNQL-FNORWQNLSA-N	252.342	4.170	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1C(=O)c1ccc(Cl)cc1Cl	12406551	UJQUKEIBLJBZJA-AOOOYVTPSA-N	286.202	4.397	0	40	CIAB	
O[C@@H](c1ccc(Cl)cc1)c1ccc(OC(F)F)cc1	12885054	AOMMCVVEDNYFAX-ZDUSSCGKSA-N	284.689	4.023	0	40	CIAB	
O=C(Nc1cccc(F)c1)Nc1ccc(Cl)cc1F	20437928	ZMMBGFVAABWQTD-UHFFFAOYSA-N	282.677	4.262	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)CCc1ccsc1	21888115	INWXYTNZCANWSS-UHFFFAOYSA-N	279.792	4.281	0	40	CIAB	
O=C(N[C@H](c1ccccc1)c1cccs1)[C@H]1CC=CCC1	23040732	YNQPHBJPSVYAED-DOTOQJQBSA-N	297.423	4.310	0	40	CIAB	
CC(C)(C)C(=O)N1CCC[C@H]1c1nc2ccccc2s1	33325941	JHKNFVKAERVTIB-LBPRGKRZSA-N	288.416	4.006	0	40	CIAB	
O=C(O)/C=C/c1ccccc1Oc1ccc(F)cc1Cl	37902387	BDSHMGXWHAUBBP-VMPITWQZSA-N	292.693	4.369	0	40	CIAB	in-vitro
Fc1ccc(OCc2csc(-c3ccco3)n2)c(F)c1	48324058	VRKLOYODBWUTIL-UHFFFAOYSA-N	293.294	4.260	0	40	CIAB	
Cc1n[nH]c(S[C@H](C)c2ccc3ccccc3c2)n1	48705852	JGEYHMFGIDUOEU-SNVBAGLBSA-N	269.373	4.120	0	40	CIAB	
CC(C)C(=O)c1ccc(Cl)c(C(F)(F)F)c1	49838183	YEGJUOSMHPBRFU-UHFFFAOYSA-N	250.647	4.198	0	40	CIAB	
c1ccc(Cc2cccc3nc(-c4cccnc4)oc23)cc1	57352805	NTYJTOQIPRYOFZ-UHFFFAOYSA-N	286.334	4.481	0	40	CIAB	
N[C@@H]1C[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1	70452976	KBQMGIIKQVQJOA-GXSJLCMTSA-N	268.143	4.068	0	40	CIAB	
CC[C@@H](OC(C)C)c1ccc(Br)cc1	72210022	IXXFWLNBRUILIY-GFCCVEGCSA-N	257.171	4.325	0	40	CIAB	
Cc1ccc(C)c(-c2nc3cc(N)cc(C)c3o2)c1	73639801	FRYRENAYAVMLQB-UHFFFAOYSA-N	252.317	4.002	0	40	CIAB	
C[C@H](C1CC1)n1nccc1NCc1ccccc1Cl	89894219	ZTDKADHXLSLNSL-LLVKDONJSA-N	275.783	4.120	0	40	CIAB	
COc1cccc([C@H]2C[C@H]3C[C@H]2C(C)(C)[C@H]3C)c1O	100413251	IIONSYMKCJTBCD-CDGCEXEKSA-N	260.377	4.187	0	40	CIAB	
CCC[C@H](C)C(=O)c1cccc(OC(F)(F)F)c1	165460450	CIHOQHMVPPILOG-VIFPVBQESA-N	260.255	4.204	0	40	CIAB	
Fc1cc(Br)cc(OC2CCCC2)c1F	219892928	MBIQQLADCBSHJJ-UHFFFAOYSA-N	277.108	4.049	0	40	CIAB	
CCc1ccc(CC)c(CNC(=O)c2ccccc2C)c1	223991567	JCVBPXAWEUCIDB-UHFFFAOYSA-N	281.399	4.050	0	40	CIAB	
CCCC[C@H](C(=O)c1ccc2c(c1)CCC2)N1CCCC1	299817330	WETQQOQCDBNIKE-GOSISDBHSA-N	285.431	4.013	0	40	CIAB	in-vitro
CCCN1C(=O)/C(=C\c2cccs2)c2ccccc21	409119014	QJNPYIHJAQMJFM-KAMYIIQDSA-N	269.369	4.045	0	40	CIAB	
Cc1cccc(C(=O)Nc2cc(Cl)ccc2C)c1	53960	OQHJLRQVICNFFB-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
Cc1cc(Nc2ccc(F)cc2)c2ccccc2n1	256259	TXKQRJZUKIGAIL-UHFFFAOYSA-N	252.292	4.426	0	40	CIAB	
CCc1nc2ccccc2c(C(=O)Nc2ccccc2)c1C	411444	KZNDQMAKLSEHFF-UHFFFAOYSA-N	290.366	4.358	0	40	CIAB	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1	900602	LVKTWOXHRYGDMM-CQSZACIVSA-N	291.350	4.246	0	40	CIAB	biogenic,in-vivo
O=C(O)CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1	1258536	PSVIYEQPEMPPLN-UHFFFAOYSA-N	294.272	4.390	0	40	CIAB	
CCC[C@@H]1[C@@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@H]1O	4119593	YVHNHXUETQZHOA-MTQWCTHYSA-N	295.426	4.240	0	40	CIAB	
CC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1	4539361	HNAJAQIPHWASDK-UHFFFAOYSA-N	294.379	4.436	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1ccc2ccccc2n1	5560210	XXCTZXQBUXUBRN-UHFFFAOYSA-N	290.366	4.358	0	40	CIAB	
C[C@@H](Oc1ccccc1Cl)C(=O)c1c[nH]c2ccccc12	5861654	FGKREBABCWKWFH-LLVKDONJSA-N	299.757	4.472	0	40	CIAB	
COc1cc(/C=C2\Sc3ccccc3C2=O)cc(OC)c1	6441143	OZNQLFJMYFXPQU-SXGWCWSVSA-N	298.363	4.033	0	40	CIAB	
Cc1ccc(-c2csc(-c3ccccn3)n2)cc1	6809622	UEFFIKGPZCFIHD-UHFFFAOYSA-N	252.342	4.181	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1ccc(C)c(OC)c1	7071760	FVWFGNZCXWDOOU-UHFFFAOYSA-N	283.371	4.127	0	40	CIAB	
Clc1ccccc1-c1n[nH]c2c1Cc1ccccc1-2	8716960	WXJPCLDYRSEOMP-UHFFFAOYSA-N	266.731	4.301	0	40	CIAB	
CCc1ccc(CCC(=O)NC2CCCCCCC2)cc1	10334421	CSXUPSAHWXASCO-UHFFFAOYSA-N	287.447	4.411	0	40	CIAB	
Cc1ccc2nc(NC(=O)Cc3ccccc3C)sc2c1	13006225	YMJYOOKNAKCAFK-UHFFFAOYSA-N	296.395	4.094	0	40	CIAB	
Cc1cc(S)nc(SCc2ccc(Cl)cc2)n1	13424484	ZNSHHKRIBCJWAB-UHFFFAOYSA-N	282.821	4.019	0	40	CIAB	
CSc1cccc(NC(=O)N2CCc3ccccc32)c1	13737206	CQUOEUVSHWMTBL-UHFFFAOYSA-N	284.384	4.003	0	40	CIAB	
CC[C@@H](C)[C@H](C(=O)NCc1ccc(C)cc1)c1ccccc1	14169069	UBLPKAMVSNJIEX-APWZRJJASA-N	295.426	4.441	0	40	CIAB	
COc1cc(Nc2nc3ccccc3s2)cc(OC)c1	20305701	YSASNEWFUPUBPT-UHFFFAOYSA-N	286.356	4.057	0	40	CIAB	
C[C@@H]1CC(=O)N(CCC2CCCCC2)c2ccccc2N1	21793505	UVHMBZFFVUJQLT-CQSZACIVSA-N	286.419	4.194	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2ccccc2Cl)c(C)c1	30755095	PAONHTJMQHBAGE-CYBMUJFWSA-N	287.790	4.448	0	40	CIAB	
Cc1cc(C)c(NC(=O)/C=C/c2cccnc2)c(Cl)c1	30867494	LWOXIBXVTHGLCY-AATRIKPKSA-N	286.762	4.004	0	40	CIAB	
C[C@@H](NC(=O)CC(C)(C)C)c1ccc(C(F)(F)F)cc1	40072017	QIPQUAZBSYSQIX-SNVBAGLBSA-N	287.325	4.319	0	40	CIAB	
Cc1ccc(NC(=O)N[C@@H](C)c2ccc(C)o2)c(Cl)c1	40096880	OUFNPELCCSMNHL-NSHDSACASA-N	292.766	4.433	0	40	CIAB	
O=C(Cc1cccs1)c1csc2ccccc12	42891467	WHADEEIXOFPWKY-UHFFFAOYSA-N	258.367	4.388	0	40	CIAB	
Cc1noc(C)c1CN(C)Cc1cc(Cl)cc(Cl)c1	52070740	LSXALETWPXGWDZ-UHFFFAOYSA-N	299.201	4.230	0	40	CIAB	
Clc1ccc(CSc2nsc(Cl)n2)cc1	71980742	NWHCUMXYQNFYDN-UHFFFAOYSA-N	277.201	4.137	0	40	CIAB	
C/C=C/CCNC(=O)N(C)Cc1csc2ccccc12	89597900	RPWLDQSWYWATOL-ONEGZZNKSA-N	288.416	4.009	0	40	CIAB	
Cc1cccc(C=O)c1OCc1cccc(Cl)c1	95095131	SEVAIMPIDXUERP-UHFFFAOYSA-N	260.720	4.040	0	40	CIAB	
Cc1ccc(COc2c(C=O)ccc(C)c2C)cc1	95095144	YCNTXNXGGOTKMU-UHFFFAOYSA-N	254.329	4.003	0	40	CIAB	
CC(C)(C)C(=O)c1ccc(Br)cc1Cl	147588122	IWEVTMSUUWBMJU-UHFFFAOYSA-N	275.573	4.331	0	40	CIAB	
Cc1cc(C)c(C(=O)NCCCc2ccc(F)cc2)cc1C	225649005	SJUNFOCRWGZLES-UHFFFAOYSA-N	299.389	4.114	0	40	CIAB	
CC[C@H](C)n1c(CC2CCCCC2)ccc1C(=O)O	226023907	DAFPRSFUFQOTDO-LBPRGKRZSA-N	263.381	4.280	0	40	CIAB	
COc1cccc(C(=O)c2ccc3c4c(cccc24)CC3)c1	226295873	JREMQPLFOLGOOA-UHFFFAOYSA-N	288.346	4.178	0	40	CIAB	
CN(C(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1	288798	OIGVMXFGWQJRSF-UHFFFAOYSA-N	280.154	4.270	0	40	CIAB	
O=C(O)c1cc(-c2ccccc2)nc2cc(Cl)ccc12	875146	UBGLAVCSQCRIHC-UHFFFAOYSA-N	283.714	4.253	0	40	CIAB	
COc1ccc(Cc2c(O)ccc3ccccc23)cc1	1580601	BHHNFTZWLHSCAP-UHFFFAOYSA-N	264.324	4.145	0	40	CIAB	
Cc1[nH]c2ccccc2c1[C@H](CC(=O)O)c1ccccc1	1708996	MKYLJCFSAZDNBZ-OAHLLOKOSA-N	279.339	4.083	0	40	CIAB	
C[C@H](O)c1ccc(-c2ccc(Br)cc2)cc1	2044379	FPVSKKDZHMAXHG-JTQLQIEISA-N	277.161	4.169	0	40	CIAB	
c1ccc(C[C@H](CCNCc2ccco2)c2ccco2)cc1	2296019	JKWSCGNTWMWTJI-KRWDZBQOSA-N	295.382	4.379	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1ccc(CN2CCCC2)cc1	2514562	CMCXXQWYALMYCH-UHFFFAOYSA-N	299.801	4.167	0	40	CIAB	
COc1ccc([C@H]2OC[C@@H]3[C@@H](C)C=C(C)[C@H]2[C@@H]3C)cc1	4027147	DDAOZVNOWMAWFG-FGEQGPAOSA-N	272.388	4.231	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2cccc3ncccc23)c1	7062906	AKIRPABUZGHGFA-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)c1ccc(Cl)cc1F	7071673	LYUJIWLWAIMVSK-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
CCC[C@H](C)NC(=O)c1ccccc1SC(C)C	8498571	JXEPDHZCTXNODG-LBPRGKRZSA-N	265.422	4.106	0	40	CIAB	
CCc1ccc2nc(C)c(CN3CCC[C@@H](C)C3)c(O)c2c1	8714072	KOPFGXWVVJXJMA-CYBMUJFWSA-N	298.430	4.043	0	40	CIAB	
CCCCN1C(=O)C(C)=C(C)[C@@H]1c1cn(C)c2ccccc12	9668377	IYEDIFAEBLUPFZ-GOSISDBHSA-N	296.414	4.198	0	40	CIAB	
CCCn1c([C@H](C)N2CCCCCC2)nc2ccccc21	21175872	FXLVGZLJGYOHPC-HNNXBMFYSA-N	285.435	4.383	0	40	CIAB	
Cc1ccnc(NC(=O)c2sc3ccccc3c2C)c1	24581039	OPIUJMOFEJPYME-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
CCNCc1cn(Cc2ccccc2Cl)c2ccccc12	28428089	DSARJEAQXMOFJA-UHFFFAOYSA-N	298.817	4.453	0	40	CIAB	
Clc1nc2ccccc2nc1Nc1ccccc1	28539864	JZQBLUNRSZUSHY-UHFFFAOYSA-N	255.708	4.027	0	40	CIAB	
Cc1ccccc1CNCc1ccc(Br)cc1	32146168	KOMHUCOIPYMTTL-UHFFFAOYSA-N	290.204	4.047	0	40	CIAB	
CN[C@H](C)c1cccc(-c2ccc(OC(C)C)cc2)c1	38073462	GSUWBZHRSDPBCZ-CQSZACIVSA-N	269.388	4.421	0	40	CIAB	
CCNc1nnc(S[C@H](CC)c2ccc(F)cc2)s1	78824891	HWQFPYHOFKYMMT-LLVKDONJSA-N	297.424	4.352	0	40	CIAB	
C[C@@H]1[C@@H](NC(=O)CCC2CCCCC2)CCC[C@H]1C	102587978	TVAJUCUJHZJYQE-YCPHGPKFSA-N	265.441	4.288	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)/C=C\c1ccccc1)C2	103839716	ACTRLDZRLKIJEH-DVXAMLKESA-N	284.399	4.458	0	40	CIAB	
C[C@@H](NC(=S)Nc1c(F)cccc1F)c1ccccc1	225280710	YALLSSDALJGOMX-SNVBAGLBSA-N	292.354	4.012	0	40	CIAB	
CCC[C@@H](C)NC(=O)CCc1c(Cl)cccc1Cl	225351771	JHDFFYRIBLQQEA-SNVBAGLBSA-N	288.218	4.231	0	40	CIAB	
C=CCCCOc1c(C)cc(Br)cc1C	379795346	JKWBDCSBJQUNFL-UHFFFAOYSA-N	269.182	4.411	0	40	CIAB	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C	6761590	HREDZMAPXFYEQW-WKWVNEEDSA-N	298.426	4.454	0	40	CIAB	
Clc1ccc2nc(/C=C\c3ccccc3)cnc2c1	8628471	DAKMNTCXZRMVAU-VURMDHGXSA-N	266.731	4.454	0	40	CIAB	
COc1ccc([C@H](NC(=O)Nc2ccccc2)C(C)C)cc1	10383073	RINSZJBMNNAGRL-QGZVFWFLSA-N	298.386	4.214	0	40	CIAB	
Cc1cc(C)cc(O[P@@](C)(=O)Nc2ccccn2)c1	17360607	VTRLEVWNCRCQLD-LJQANCHMSA-N	276.276	4.012	0	40	CIAB	
C[C@H](NCc1cccc(C(F)(F)F)c1)c1cccc(O)c1	19906739	AJRVUQXAQNWECF-NSHDSACASA-N	295.304	4.262	0	40	CIAB	
O=Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O	35636713	AZKNHPGTHFOACE-UHFFFAOYSA-N	298.729	4.150	0	40	CIAB	in-vitro
Cc1ccc2nc(-c3cccc(N)c3C)sc2c1	45923367	SEVPQOCONGFBMM-UHFFFAOYSA-N	254.358	4.162	0	40	CIAB	
CCc1nc(-c2ccc(NC(=O)C3CC3)cc2)sc1C	48841942	XYESCCGZEPGREC-UHFFFAOYSA-N	286.400	4.029	0	40	CIAB	
Cc1cc(Cl)nc(COc2cc(C)c(Cl)c(C)c2)n1	58043512	DFONFJFXTZEWLL-UHFFFAOYSA-N	297.185	4.288	0	40	CIAB	
CC(C)N1CCC[C@H]1c1cccnc1Nc1ccccc1	72214138	CTGZDFQCYWPVAY-KRWDZBQOSA-N	281.403	4.371	0	40	CIAB	
CO[C@@H](C)c1ccc(Br)c2ccccc12	85391270	VEWUOALUOCHEMM-VIFPVBQESA-N	265.150	4.310	0	40	CIAB	
CC(C)CC1(COc2ccc(Br)cn2)CCC1	95093846	CTTAHEOGSADSFP-UHFFFAOYSA-N	298.224	4.439	0	40	CIAB	
C[C@H]1CCCN(c2ccc(Br)cc2Cl)C1	95915821	XBBBVDNCZZVPJB-VIFPVBQESA-N	288.616	4.339	0	40	CIAB	
COc1cccc(C(=O)c2c(Cl)cccc2Cl)c1	95917152	OFPGWOIYQMMHPD-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cccc3cc[nH]c23)C1	100724150	YXELWVOQOFNVTK-IFXJQAMLSA-N	296.414	4.209	0	40	CIAB	
Cc1noc2c1[C@@H](c1ccccc1)C1=C(O)CCCC1=N2	102728161	NVILXHYKWPCTBB-OAHLLOKOSA-N	280.327	4.197	0	40	CIAB	
Cc1c(C=O)c2ccccc2n1C(=O)c1cccc(Cl)c1	216953298	QJCNQVMTBVYLHZ-UHFFFAOYSA-N	297.741	4.104	0	40	CIAB	
C[C@@H](Cl)C(=O)c1cccc(OCc2ccccc2)c1	382703208	QJLCWLNZZFQCBY-GFCCVEGCSA-N	274.747	4.076	0	40	CIAB	
CCOc1cccc(NC(=O)c2ccc(C)c(Cl)c2)c1	409051826	CZKWXNSXQVPKLX-UHFFFAOYSA-N	289.762	4.299	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1C	484036	DOXMLBSOVVXMJO-INIZCTEOSA-N	281.399	4.055	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1C	484037	DOXMLBSOVVXMJO-MRXNPFEDSA-N	281.399	4.055	0	40	CIAB	
CCCC(=O)Nc1nc2c(Cl)c(Cl)ccc2s1	567118	FOTBWKANDKKSQO-UHFFFAOYSA-N	289.187	4.342	0	40	CIAB	
COc1ccc(/C=C2\C=Cc3ccccc32)cc1OC	1642389	HGNGSNBKARRPLI-RVDMUPIBSA-N	264.324	4.271	0	40	CIAB	
O[C@H](c1ccccc1)[C@H](NC1CCCCC1)c1ccccc1	1669470	AUJFQSIAONFRDP-WOJBJXKFSA-N	295.426	4.384	0	40	CIAB	
CC(C)Cn1c(-c2ccc(F)cc2)c[nH]c1=S	3888390	QZXYZWWNYNGJCS-UHFFFAOYSA-N	250.342	4.008	0	40	CIAB	
CCCCCC[C@@](C)(O)CCCCO[C@@H](C)OCC	5189908	UYTFNWYXXRLDIV-JKSUJKDBSA-N	274.445	4.277	0	40	CIAB	
Cc1ccc(Oc2ccc(NC(=O)C3CC3)cc2)cc1	5632402	DPWBRVTVFHMHME-UHFFFAOYSA-N	267.328	4.136	0	40	CIAB	
CC(C)CNCc1ccccc1OCc1ccccc1	5817302	YSVNBXSYQKYEFI-UHFFFAOYSA-N	269.388	4.011	0	40	CIAB	
CSc1ccccc1C(=O)N[C@@H](C)c1ccc(F)cc1	6610636	WFSVDSUVBFLEJC-NSHDSACASA-N	289.375	4.039	0	40	CIAB	
Cc1cc(-c2csc(NC3CC3)n2)c(C)n1C1CC1	7274682	QODMJZQDEHQDQC-UHFFFAOYSA-N	273.405	4.138	0	40	CIAB	
CCCC(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C	7343514	QRSFQAIECCLZNE-UHFFFAOYSA-N	293.370	4.277	0	40	CIAB	
CC[C@H](Nc1ncnc2sccc12)c1ccc(OC)cc1	8204559	UGBASOHHTQCFBE-AWEZNQCLSA-N	299.399	4.263	0	40	CIAB	
CCc1ccc(C)[n+](Cc2ccc(Cl)c(Cl)c2)c1	8429051	OSEZMSBSWYTJFY-UHFFFAOYSA-N	281.206	4.200	0	40	CIAB	
COc1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1	8762912	IAQQWJAQWLRZLO-UHFFFAOYSA-N	287.668	4.429	0	40	CIAB	
COC(C)(C)c1cc(C(C)(C)OC)cc(C(C)(C)OC)c1	14983697	WYHLXOAGBKDFGJ-UHFFFAOYSA-N	294.435	4.331	0	40	CIAB	
CCc1ccc(NC(=O)NC2CCCCCCC2)cc1	15934159	MOVLKDPVDCCLGU-UHFFFAOYSA-N	274.408	4.483	0	40	CIAB	
CCOCCOc1cccc(CNc2c(C)cccc2C)c1	19738041	RYZYUQVKGSBLPX-UHFFFAOYSA-N	299.414	4.331	0	40	CIAB	
COc1ccccc1C(=O)c1cc2cc(Cl)ccc2o1	20362835	CTFWXIZLTKFCFT-UHFFFAOYSA-N	286.714	4.326	0	40	CIAB	
Cc1ccc(-c2n[nH]c3c2cnc2ccccc23)cc1	21633685	WVOOLBYQUDFWOB-UHFFFAOYSA-N	259.312	4.087	0	40	CIAB	
COc1ccccc1C(=O)N[C@@H](CC(C)C)c1ccccc1	21835398	DRNFHMQDMQAUTN-KRWDZBQOSA-N	297.398	4.212	0	40	CIAB	
Clc1ccc(-n2nc(Cl)nc2-c2ccccc2)cc1	22125719	XIWWWOQHRYQFFW-UHFFFAOYSA-N	290.153	4.241	0	40	CIAB	
C[C@H](Sc1ccccc1)C(=O)NC[C@@H](C)c1ccccc1	23444738	HNXSFMOJSSJHTK-CABCVRRESA-N	299.439	4.087	0	40	CIAB	
Cc1ccc(C)c(SCC(=O)Cc2ccccc2F)c1	37354514	VYVNLQUDPJFLKH-UHFFFAOYSA-N	288.387	4.346	0	40	CIAB	in-vitro
CC(C)(OC(=N)C(Cl)(Cl)Cl)c1ccccc1	38295328	BWGVXRMDMKDUEJ-UHFFFAOYSA-N	280.582	4.286	0	40	CIAB	
Cc1cccc(-c2nnc([C@@H](C)Sc3ccccn3)o2)c1	40024273	PZDZQCSEIPIVAI-GFCCVEGCSA-N	297.383	4.293	0	40	CIAB	
CCOC(CCc1cccc2ccccc12)OCC	43503234	HRMIHUNUKZFTFK-UHFFFAOYSA-N	258.361	4.172	0	40	CIAB	
CC(C)c1ccc2cc(C(=O)N(C)Cc3ccco3)[nH]c2c1	46318121	NEVDDGVSJZTBPQ-UHFFFAOYSA-N	296.370	4.157	0	40	CIAB	
CCc1ccc(CC(=O)Nc2ccccc2Cl)cc1	128172490	ZKHJOZDPCQISEW-UHFFFAOYSA-N	273.763	4.084	0	40	CIAB	
C[C@@H]1CCNc2c(Cl)cc(Br)cc21	225811417	QUQQBOFLPODBLA-ZCFIWIBFSA-N	260.562	4.022	0	40	CIAB	
S=C(NCc1ccccc1Cl)c1cccc(Cl)c1	408572469	HHIIFIBTIYSATL-UHFFFAOYSA-N	296.222	4.459	0	40	CIAB	
O=C(c1ccc(SC(F)(F)F)cc1)C1CCC1	575361089	QITARTNWUJGJOR-UHFFFAOYSA-N	260.280	4.281	0	40	CIAB	
CN(C)CC/C=C1/c2ccccc2CN(C)c2ccccc21	1482052	YFFIQHDMUUCCJP-PDGQHHTCSA-N	292.426	4.020	0	40	CIAB	in-man
O=C(c1ccc(CN2CCCC2)cc1)C1CCCCC1	2514595	VQAYWKUGGJTVOB-UHFFFAOYSA-N	271.404	4.045	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)c1ccoc1C	2773895	CHZIBKHLFXQMGL-UHFFFAOYSA-N	257.333	4.272	0	40	CIAB	
CN(C)c1ccc(-c2cccc(Br)c2)cc1	4241662	SWNJUROMDSKNPG-UHFFFAOYSA-N	276.177	4.182	0	40	CIAB	
C(=C/c1ccccc1)\CN[C@H]1CCCc2ccccc21	4346249	FSJJBKZFODAUPN-VQFGERMISA-N	263.384	4.367	0	40	CIAB	
Cc1onc(-c2ccccc2)c1C(=O)N1[C@H](C)CCC[C@H]1C	6254082	MKIWUQGVVDKIQH-CHWSQXEVSA-N	298.386	4.053	0	40	CIAB	
C[C@H](NCc1ccsc1)C12CC3CC(CC(C3)C1)C2	7524956	SEBYFXRWYKLXEU-NICGVCSZSA-N	275.461	4.443	0	40	CIAB	
Cc1ccc(Oc2ccc(NC(C)(C)C(=O)O)cc2)cc1	8702860	YZMCDSDBCAJRJF-UHFFFAOYSA-N	285.343	4.062	0	40	CIAB	
O=C(NCc1ccc(-c2ccc(Cl)cc2)o1)C1CCC1	12594273	VSFVZYZFDXUONM-UHFFFAOYSA-N	289.762	4.016	0	40	CIAB	
CC(C)Oc1cccc(NC(=S)Nc2ccccc2)c1	14796270	IXUGXIVRFHBHHM-UHFFFAOYSA-N	286.400	4.283	0	40	CIAB	
c1ccc(CCOc2ccccc2CNC2CCCC2)cc1	19738131	RMSGYNUOSKXZMI-UHFFFAOYSA-N	295.426	4.340	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)/C=C/c1ccc(Cl)cc1Cl	36841209	AELMEYSWKKIFDX-BREXMAIKSA-N	286.202	4.167	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N[C@H]1CCCC[C@@H]1C	40023810	HMVTVQRCISLCRE-WFASDCNBSA-N	274.408	4.258	0	40	CIAB	
CCc1nc(NC(=O)c2cc(Cl)ccc2F)sc1C	40118926	AAJCRXXTFPFTAK-UHFFFAOYSA-N	298.770	4.059	0	40	CIAB	
O=C(Nc1ccc(F)cc1)Nc1cc(Cl)ccc1F	44844716	CXIRDDHAYCVAMZ-UHFFFAOYSA-N	282.677	4.262	0	40	CIAB	
COc1ccc([C@H]2CCCN2c2nc3ccccc3o2)cc1	58377780	BKROSJCRXBACEU-MRXNPFEDSA-N	294.354	4.178	0	40	CIAB	
CC(C)(C)c1ccccc1Nc1ccc(C(=O)O)cc1	71174592	WHYYJFNISYKBKI-UHFFFAOYSA-N	269.344	4.426	0	40	CIAB	in-vitro
CC(C)(C)OC(=O)N1CCC(/C=C/c2ccccc2)CC1	72207776	LHWQUYDVCOAMMI-MDZDMXLPSA-N	287.403	4.347	0	40	CIAB	
Cc1cc(S)ncc1[C@@H]1CCCCN1Cc1ccccc1	72218346	OAMTTXGCYQVMJY-KRWDZBQOSA-N	298.455	4.406	0	40	CIAB	
COc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1Cl	75913771	IAIZNYHJRWVPSL-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
COc1ccc(O[C@H](C)c2nc3cc(C)c(C)cc3[nH]2)cc1	76555495	MBKXPULXUNCBQD-CYBMUJFWSA-N	296.370	4.328	0	40	CIAB	
Brc1cccc2c1-c1ccccc1CO2	95630439	JFXPRTHDXBYUSQ-UHFFFAOYSA-N	261.118	4.009	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)c1cc(F)c(F)cc1F	95916471	RVWLOSCVNXLIME-UHFFFAOYSA-N	284.664	4.297	0	40	CIAB	
Cc1csc(C2(NCCC3CCCC3)CCCC2)n1	95962971	HBZPLYNAQIVZRU-UHFFFAOYSA-N	278.465	4.391	0	40	CIAB	
CCCCN1CC=C(c2nc3cc(CC)ccc3o2)CC1	226250927	KCEBHKAZPNATSC-UHFFFAOYSA-N	284.403	4.279	0	40	CIAB	
O=C(O)c1cccc(-c2cccc([C@H]3CCCCCN3)c2)c1	2037873650	JPHPVANAEQRRHR-GOSISDBHSA-N	295.382	4.257	0	40	CIAB	
Cc1ccccc1CNc1ncnc2cc(Cl)ccc12	1405676	WHAUTSXRLRVMIY-UHFFFAOYSA-N	283.762	4.204	0	40	CIAB	
CC[C@@H](C)C1CCC(OC(=O)c2ccccc2)CC1	1584003	VXRGGYBNARBLOT-VQCLRJIVSA-N	260.377	4.448	0	40	CIAB	
COc1c(Cl)c(Cl)c2ncccc2c1Cl	1683316	OWRQGDLYWWGEIC-UHFFFAOYSA-N	262.523	4.204	0	40	CIAB	
O=C(c1ccccc1)N1c2ccccc2C[C@H]2CCCC[C@@H]21	1693342	MHMRCFFUKQJNJW-MJGOQNOKSA-N	291.394	4.448	0	40	CIAB	
COc1ccc(CCC(=O)c2ccc(F)c(Cl)c2)cc1	2516569	NEOFWXLTMXUVCN-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
Cc1nc(N2CCCC[C@H]2C)c2oc3ccccc3c2n1	2595784	ROHRFZISKDWODW-LLVKDONJSA-N	281.359	4.063	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)c1cccc(C(F)(F)F)c1	2621585	SJLDGWSKBZCQGZ-UHFFFAOYSA-N	297.251	4.405	0	40	CIAB	
CCc1ccccc1NC(=O)Cc1ccccc1Cl	3557614	IGOUAUIATDRZQX-UHFFFAOYSA-N	273.763	4.084	0	40	CIAB	
CCc1n[nH]c(-c2ccc(OC)cc2)c1-c1ccccc1O	4877407	ODGRMKHYFIFZML-UHFFFAOYSA-N	294.354	4.020	0	40	CIAB	in-vitro
Fc1cccc(Cl)c1CSc1ccccn1	6080322	XXUJIGRUFZPGCY-UHFFFAOYSA-N	253.729	4.166	0	40	CIAB	
CC[C@@H](C)c1ccc(NCc2ccc(C(=O)O)o2)cc1	8702194	UXMZFKXOCNAVHM-LLVKDONJSA-N	273.332	4.103	0	40	CIAB	
Cc1ccc(-c2csc3ncn(C(C)C)c(=O)c23)cc1	15670849	CTTLNFAPVYSUJG-UHFFFAOYSA-N	284.384	4.014	0	40	CIAB	
O=C(Nc1ccccc1O)c1ccc(-c2ccccc2)cc1	16483017	UZBSAROEYHALPD-UHFFFAOYSA-N	289.334	4.312	0	40	CIAB	
C[C@H](Oc1ccccc1Cl)c1nc2ccc(F)cc2[nH]1	21658936	ZOLSGFJGLNXCPG-VIFPVBQESA-N	290.725	4.495	0	40	CIAB	
C[C@@H]1CCCC[C@@H]1NC(=O)CCCc1c[nH]c2ccccc12	21875402	PZPBHZDNVYWHPN-PBHICJAKSA-N	298.430	4.186	0	40	CIAB	
CCCCN(C(=O)c1ccc(Cl)nc1)c1ccccc1	37975152	PHQLEMGFZUSOMQ-UHFFFAOYSA-N	288.778	4.182	0	40	CIAB	
O=C(c1ccc(Cl)cc1)N1CCCc2ccc(F)cc21	40117145	CPMMECYLTQFGPA-UHFFFAOYSA-N	289.737	4.072	0	40	CIAB	
CCc1ccc([C@H](O)c2ccccc2Br)cc1	40254913	YEPZXLANNUAPHP-HNNXBMFYSA-N	291.188	4.093	0	40	CIAB	
Cc1ccc([C@H](O)c2ccc(C(C)(C)C)cc2)s1	42268204	QNZHLPYZXRYXSI-OAHLLOKOSA-N	260.402	4.436	0	40	CIAB	
COc1ccc(-c2nc3c(C)cccc3s2)cc1OC	45946817	RERNGTZKANMQJG-UHFFFAOYSA-N	285.368	4.289	0	40	CIAB	
Nc1cccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1	57797963	DOWOOEQGLHCJBS-UHFFFAOYSA-N	278.142	4.119	0	40	CIAB	
c1coc(-c2nnc(SCc3c[nH]c4ccccc34)o2)c1	59472539	IUHSUGBYDHXTTH-UHFFFAOYSA-N	297.339	4.103	0	40	CIAB	
CCCN1CCC[C@@H]1c1ccc(SC(C)C)nc1	72217482	TYWYDMINGSSBEU-CQSZACIVSA-N	264.438	4.129	0	40	CIAB	
C[C@@H](C1CC1)N(C)C(=O)N[C@H](C)c1ccc2ccccc2c1	79219213	QGLFVLPOPGXSEH-KGLIPLIRSA-N	296.414	4.341	0	40	CIAB	
Cc1cc(O)c(C(C)C)cc1NC(=O)[C@H]1C[C@@H]1c1ccco1	88466317	FBJYMGLEDVIGCA-KBPBESRZSA-N	299.370	4.159	0	40	CIAB	
CC(C)Oc1cccc(C(=O)CCc2ccccc2)c1	94834353	OOKYIINDUARJEF-UHFFFAOYSA-N	268.356	4.289	0	40	CIAB	
O=C(NCC12CCC3C[C@H](C[C@@H](C3)C1)C2)Nc1ccccc1	100492506	NRCOLYFSQXIZML-BWRBCVJASA-N	298.430	4.415	0	40	CIAB	
CC(C)(C)c1ccc(O)c(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c1	106523135	KYBWTPSQDFCXJL-SGMGOOAPSA-N	287.403	4.064	0	40	CIAB	
CCOc1cccc(NC(=S)NC2(CC)CCCC2)c1	225862389	WLGZPLNQSNERFP-UHFFFAOYSA-N	292.448	4.095	0	40	CIAB	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)C1=CCC2=O	253617558	VDFBQTVTYFYMFC-RELOBTIJSA-N	286.415	4.087	0	40	CIAB	
CC[C@@H](C(=O)O)N1c2ccc(Cl)cc2[C@H](C)CC1(C)C	260622313	SSEAPYNEHUXCBE-MFKMUULPSA-N	295.810	4.295	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1ccccc1OC(C)=O	575361785	LNUUAZZXOAOJBY-ZDUSSCGKSA-N	262.349	4.011	0	40	CIAB	
Cc1cccc(C)c1NC(=O)C(Cl)=C(Cl)Cl	1385743	HGLOUHOKJPJCIB-UHFFFAOYSA-N	278.566	4.127	0	40	CIAB	
CC(=O)OCCn1c2ccccc2c2cc(Cl)ccc21	2287098	AVCJZAVOJUSMHK-UHFFFAOYSA-N	287.746	4.011	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1cc2c(s1)CCC2	3256756	HGIVJOYZVOPJMN-UHFFFAOYSA-N	277.776	4.143	0	40	CIAB	
C[C@H](NC(=O)[C@H]1CCCc2ccccc21)c1cccs1	12825022	SRTYIPIFHCVWBT-WFASDCNBSA-N	285.412	4.045	0	40	CIAB	
C[C@]1(c2ccc3cccc(F)c3c2)OC(=O)c2ccccc21	17003929	OUXUASKLMJKPOF-LJQANCHMSA-N	292.309	4.413	0	40	CIAB	
CN(C(=O)c1cc2ccc(F)cc2s1)c1ccccc1	20890482	NKJZLKLIZFSLDI-UHFFFAOYSA-N	285.343	4.317	0	40	CIAB	
CSc1cccc(NC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1	35827635	CGBFYLYZWVRGCI-LALPHHSUSA-N	292.448	4.355	0	40	CIAB	
CCc1ccc(CNC(=O)Nc2ccc(F)cc2C)s1	45975238	XVERMACIXGMADA-UHFFFAOYSA-N	292.379	4.080	0	40	CIAB	
CCOc1ccc(SCc2nnc(C3CCC3)o2)cc1	69701540	JNRSQOOESYEKQA-UHFFFAOYSA-N	290.388	4.028	0	40	CIAB	
CCCN1CCC[C@@H]1c1cccnc1OCc1ccccc1	72212080	UNLIHKPHSQPLAB-GOSISDBHSA-N	296.414	4.208	0	40	CIAB	
CC(C)C[C@@H]1CC(O)=Nc2c1cnn2Cc1cccs1	72403797	VWAFXTRNMCVUSL-LLVKDONJSA-N	289.404	4.114	0	40	CIAB	
CC(C)[C@H](C)NCc1cc(Cl)ccc1Br	85219963	JNVFRSVWQUWRNF-VIFPVBQESA-N	290.632	4.237	0	40	CIAB	
O=C(O)c1ccc(-c2ccc(Cl)cc2)nc1C(F)F	96529306	RKQCADAXELBODI-UHFFFAOYSA-N	283.661	4.038	0	40	CIAB	
CC1=C[C@@H](C)[C@H]2CO[C@H](CCc3ccccc3)[C@H]1[C@@H]2C	102527037	UVNGGCOBGXQNNU-UGNAIYESSA-N	270.416	4.483	0	40	CIAB	
CCC[C@@H](C)C/C(C)=C\C(C)(C)[C@@H]1CC(=O)N(CC)C1=O	104356005	XKMROZHMCQRPFJ-IGUJWCCWSA-N	293.451	4.180	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)CCc2ccc(F)cc2)cc1C	224776386	CNSKNUXBPSWGPB-OAHLLOKOSA-N	299.389	4.253	0	40	CIAB	
C[C@H]1CCC[C@@H](C)N1c1c(Cl)cc(N)cc1Cl	226316408	PZQFFPFNSLADLO-DTORHVGOSA-N	273.207	4.343	0	40	CIAB	
CN(c1c(Cl)cc(N)cc1Cl)C1CCCCC1	226316844	ZVOBITACFGSUOA-UHFFFAOYSA-N	273.207	4.345	0	40	CIAB	
COc1cc2oc(=O)c(-c3ccccc3)cc2cc1Cl	255187156	BOTKHVGAJQDTIL-UHFFFAOYSA-N	286.714	4.122	0	40	CIAB	
C[C@@H](NC(=O)c1ccco1)c1ccc(-c2ccccc2)cc1	90948	JJVWKDGOVAJSSN-CQSZACIVSA-N	291.350	4.438	0	40	CIAB	
COc1ccc(-c2ccccc2)cc1Br	136031	QJGJVVIDRMVQMR-UHFFFAOYSA-N	263.134	4.125	0	40	CIAB	in-vitro
O=C1Nc2ccc(Cl)cc2/C1=C\c1ccccc1Cl	213505	LIBZJPNLVOUYIN-KPKJPENVSA-N	290.149	4.486	0	40	CIAB	
Clc1ccc2scc(CN3CCCC3)c2c1	330029	AEGSPKSPKDUBNG-UHFFFAOYSA-N	251.782	4.151	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](C(=O)Nc2cccc(F)c2C)C1(C)C	1425375	HGFCECSWDKNXCJ-IUODEOHRSA-N	275.367	4.311	0	40	CIAB	
CC(C)[C@@H](CCNC[C@H]1CCOC(C)(C)C1)c1ccco1	2098130	IHVFADSYBVMSHU-JKSUJKDBSA-N	293.451	4.204	0	40	CIAB	biogenic
O=C(/C=C/c1cccc(F)c1)Nc1ccccc1Cl	3483321	NBJSPNJRYYFIJP-CMDGGOBGSA-N	275.710	4.131	0	40	CIAB	
Cc1ccc(NC(=O)CSCc2ccccc2C)c(C)c1	3601219	GCVVMJPSTXQYTG-UHFFFAOYSA-N	299.439	4.484	0	40	CIAB	
CCc1nc(N[C@@H](C)CC)c2oc3ccccc3c2n1	5151330	GYIWGAHDUBCIRR-JTQLQIEISA-N	269.348	4.149	0	40	CIAB	
O=C(O)CCc1ccc(-c2ccc(Cl)cc2)cc1	5763404	JJJCGMLNDUTSPD-UHFFFAOYSA-N	260.720	4.024	0	40	CIAB	
Cc1ccc(-c2nc(S)c(-c3ccccc3)[nH]2)cc1	5884391	KFDYTKNGBBALMM-UHFFFAOYSA-N	266.369	4.341	0	40	CIAB	
CCSc1ccccc1C(=O)NC1CCCCCC1	6439961	SXCNBYLIWBPYDU-UHFFFAOYSA-N	277.433	4.251	0	40	CIAB	
CCCNCc1ccc(-c2cccc(Cl)c2C)o1	7262394	NMYSNXNARATDLA-UHFFFAOYSA-N	263.768	4.408	0	40	CIAB	
Cc1cccc(CC(=O)Nc2cc(Cl)ccc2C)c1	8382884	GUHOWIKBVBBEKN-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
Nc1ccc(Oc2ccccc2F)c(C(F)(F)F)c1	8702510	ISFWLTCIWFREGG-UHFFFAOYSA-N	271.213	4.219	0	40	CIAB	
Cc1cc(Nc2ccc(C(=O)O)cc2)c2cc(F)ccc2n1	12445682	RLBRROMGLWTZAR-UHFFFAOYSA-N	296.301	4.124	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2ccc(N)cc2Cl)c(C)c1	19264627	GJQSCHLKRCTXRY-UHFFFAOYSA-N	288.778	4.100	0	40	CIAB	
Cc1cccc(COc2cccc(Br)c2)c1	20021280	OUXWSKVQIIQRLJ-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	
O=c1cc(CSCc2ccccc2)[nH]c2ccc(F)cc12	21099133	XAKISETUQYUICZ-UHFFFAOYSA-N	299.370	4.101	0	40	CIAB	
CC(=O)Nc1ccc(OCc2cccc(F)c2)c(Cl)c1	25792316	UYCROXIUSHNSIB-UHFFFAOYSA-N	293.725	4.017	0	40	CIAB	
C[C@@H]1CCC[C@@H](NC(=O)Cc2ccc3ccccc3c2)[C@@H]1C	26686578	FIPKSOJZEKDJSU-SPYBWZPUSA-N	295.426	4.323	0	40	CIAB	
C[C@H](NC(=O)/C=C/c1cccs1)c1ccc(Cl)s1	33191630	QQKILFNBVBLKLV-IYNCYZAOSA-N	297.832	4.354	0	40	CIAB	
CCC[C@@H](NC(=O)N(C)Cc1ccccc1)c1ccccc1	45568377	GVLCHJQUWLTTIT-GOSISDBHSA-N	296.414	4.369	0	40	CIAB	
Cc1ccc2c(c1)O[C@H](c1cccc(C)c1C)CC2=O	48057053	CBSWUQPBGSELNJ-SFHVURJKSA-N	266.340	4.318	0	40	CIAB	
C[C@@H](NCc1c(F)cccc1Cl)c1ccccc1	57263044	JSCZMPLRYZRAJG-LLVKDONJSA-N	263.743	4.330	0	40	CIAB	
Cc1nc(S)ccc1[C@@H]1CCCN1Cc1ccccc1	72218369	IVXAMBVMSVBLFQ-INIZCTEOSA-N	284.428	4.016	0	40	CIAB	
CC(C)OCc1ccc(CN[C@H](C)c2ccco2)cc1	95967330	WWGMSBVRIYRWJK-CQSZACIVSA-N	273.376	4.055	0	40	CIAB	
O=C(c1ccccc1)[C@@H]1N=NC[C@@H]1c1ccc(Cl)cc1	100358873	ASCGRTRXLPGZIQ-HUUCEWRRSA-N	284.746	4.141	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@]23CC[C@@](C)(C(=O)C2)C3(C)C)c1	100756500	CGINQCKCKRHAPU-OALUTQOASA-N	299.414	4.027	0	40	CIAB	
CCN(CC)c1ccc2c(Cl)c(C(=O)O)sc2c1	212202495	JVUYSYDRSXYUJK-UHFFFAOYSA-N	283.780	4.099	0	40	CIAB	
Cc1cc(C)c([C@H](C)NC(=O)Nc2ccccc2)cc1C	223395604	FMANBPVGKSKUJV-HNNXBMFYSA-N	282.387	4.495	0	40	CIAB	
CC[C@@H](C)Oc1ccc2c(c1)c(C(C)=O)c(C)n2CC	223773510	CTCGAKWZCONOOP-LLVKDONJSA-N	273.376	4.350	0	40	CIAB	
Cc1cccc(CNC(=S)Nc2ccc(Cl)cc2)c1	225425973	AUKFDEHHNOIWHF-UHFFFAOYSA-N	290.819	4.135	0	40	CIAB	
Cc1ccnc(NC(=S)N[C@H](C)c2ccc(C)c(C)c2)c1	225708713	UWMCFNWADFSIDH-CQSZACIVSA-N	299.443	4.054	0	40	CIAB	
CCCN(CCC)[C@@H](C)[C@@H](O)c1cccc2ccccc12	1706360	CXMTVNQGSKMABJ-HNAYVOBHSA-N	285.431	4.384	0	40	CIAB	
CCCCOc1ccc2c(C)c(Cl)c(=O)oc2c1C	2180731	ZPQMSQSGUWYPGJ-UHFFFAOYSA-N	280.751	4.242	0	40	CIAB	
Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1C	3011392	ZYTZKHQYGJASAI-UHFFFAOYSA-N	260.360	4.154	0	40	CIAB	
CC(C)(C)NC(=O)c1cccc(Oc2ccccc2)c1	3552457	NVPQPQCGSQCBKH-UHFFFAOYSA-N	269.344	4.007	0	40	CIAB	
CCCC[C@H](CC)C(=O)OC[C@@H]1CCCN2CCCC[C@H]12	4027819	SRIUOGOZNQFXLD-YESZJQIVSA-N	295.467	4.011	0	40	CIAB	biogenic
CN1Cc2ccccc2C1(c1ccccc1)c1ccccc1	5082129	KCHYSZLVOBCLHT-UHFFFAOYSA-N	285.390	4.424	0	40	CIAB	
CCc1cccc(NC(=O)c2ccccc2Cl)c1	5465353	XFZSTHROQVCYSX-UHFFFAOYSA-N	259.736	4.155	0	40	CIAB	
Cc1cccc(CSCC(=O)Nc2cc(C)cc(C)c2)c1	6386121	MUSLXWCISZILAO-UHFFFAOYSA-N	299.439	4.484	0	40	CIAB	
CC(C)[C@H](NC(=O)c1ccc(F)cc1)c1cccs1	7924975	KKPOPAOTFGARSQ-AWEZNQCLSA-N	277.364	4.014	0	40	CIAB	
CSc1cccc(NC(=O)c2ccc3c(c2)CCC3)c1	8274998	IAMJNAAXQUBWNN-UHFFFAOYSA-N	283.396	4.150	0	40	CIAB	
Cc1ccc(O[C@H](C)c2nc3ccc(F)cc3[nH]2)cc1	15833569	XWOHVPGSNRGVLU-LLVKDONJSA-N	270.307	4.150	0	40	CIAB	
C[C@H]1CCCC[C@H]1NC(=S)Nc1cccc2cnccc12	16212770	UNKAWEWECBFTFA-SWLSCSKDSA-N	299.443	4.100	0	40	CIAB	
CC(C)=C[C@H]1[C@@H](C(=O)Nc2cc(F)ccc2C)C1(C)C	16469967	BEBABCMCRRPXRF-ZFWWWQNUSA-N	275.367	4.311	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)CCc2ccccc2)c(C)c1	20039926	JLBVGCZGRAPAAK-INIZCTEOSA-N	281.399	4.113	0	40	CIAB	
CCc1ccccc1NC(=O)N[C@@H](C)c1ccccc1	20213677	YTWVLJCQNXAWRM-ZDUSSCGKSA-N	268.360	4.132	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)CCSc2ccccc2)cc1	20490695	FNYMRMARBDLVDK-OAHLLOKOSA-N	299.439	4.355	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)c1ccc(F)c(F)c1	22562583	WIGSCUDVCVQXFN-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
Cc1ccc(OCc2cccc(F)c2)c2c1[C@H](C)CC2=O	25823309	USLFIZHLBJFECE-GFCCVEGCSA-N	284.330	4.403	0	40	CIAB	
CC(C)[C@H](C)N[C@@H](C)c1ccc(Br)s1	38002181	QYIXTDJWYWYQCC-IUCAKERBSA-N	276.243	4.206	0	40	CIAB	
C[C@H]1Oc2c(C(=O)NC3CCCCCC3)cccc2[C@H]1C	40009543	UGZUGSOCFMDAFO-QWHCGFSZSA-N	287.403	4.024	0	40	CIAB	
CSc1nnc(S[C@H](C)c2ccc(F)cc2)s1	40158981	ZSXLIGMYIFQMPT-SSDOTTSWSA-N	286.422	4.252	0	40	CIAB	
Cc1ccc2nc(-c3ccc(Cl)c(N)c3)oc2c1C	40541604	CNRYXJYMSQKXFF-UHFFFAOYSA-N	272.735	4.347	0	40	CIAB	
Cc1cc2nc(-c3cc(N)ccc3Cl)[nH]c2cc1C	45954344	DRWOJYWJCKJHLN-UHFFFAOYSA-N	271.751	4.082	0	40	CIAB	
CC[C@H](C)C(=O)Nc1cccc(Cn2ccnc2C(C)C)c1	54011547	UETPNEWKPVETDV-AWEZNQCLSA-N	299.418	4.039	0	40	CIAB	
OCc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)o1	70461227	PYRHFKRVAXYCEB-UHFFFAOYSA-N	277.534	4.399	0	40	CIAB	
CCOc1ncccc1[C@@H]1CCCCN1Cc1ccccc1	72211865	DNCKZGUFTCNAAA-SFHVURJKSA-N	296.414	4.208	0	40	CIAB	
CC(C)CN1CCCC[C@H]1c1ccc2[nH]ccc2c1	72221755	CJHWZHNNAXWPOW-KRWDZBQOSA-N	256.393	4.351	0	40	CIAB	
CC[C@@H](N[C@@H]1CCCc2ccccc21)c1ccncc1	95968448	IAONISVWSSXNQU-QZTJIDSGSA-N	266.388	4.200	0	40	CIAB	
Fc1ccccc1Nc1nc(-c2ccoc2)cs1	96124495	HAMCDCNTINLIMS-UHFFFAOYSA-N	260.293	4.286	0	40	CIAB	
Cc1cc(CNCC(C)C)c(C)n1[C@H](C)c1ccccc1	223677738	MSXNQXDDOSRYRY-MRXNPFEDSA-N	284.447	4.460	0	40	CIAB	
CCC1(NC(=S)Nc2cc(C)cc(C)c2)CCCC1	225842695	KQOJPLTTXRHAPI-UHFFFAOYSA-N	276.449	4.313	0	40	CIAB	
CCCN(c1ccc(Cl)c(Cl)c1)[C@H](CC)C(=O)O	260679384	KSWFENRVJRGDIQ-GFCCVEGCSA-N	290.190	4.073	0	40	CIAB	
CC(C)(C)C(=O)c1cc(OC(F)(F)F)ccc1Cl	575242628	BARJWTXLRWCKAC-UHFFFAOYSA-N	280.673	4.467	0	40	CIAB	
Cc1c(C)c(C)c(C(=O)COc2ccccc2)c(C)c1C	575243124	RQRDOOBCOANNQN-UHFFFAOYSA-N	282.383	4.490	0	40	CIAB	
CC(=O)c1ccc(-c2ccccc2OC(F)(F)F)o1	111045	PVTYTSJZEMZCAM-UHFFFAOYSA-N	270.206	4.048	0	40	CIAB	
O=C(CN1CCCC1)OC1CCCCCCCCCCC1	523506	KDCSDMZPVMDUKR-UHFFFAOYSA-N	295.467	4.299	0	40	CIAB	
c1ccc(-c2cn3nc(-c4cccs4)sc3n2)cc1	1036570	YNIGCLYLGXAIDI-UHFFFAOYSA-N	283.381	4.186	0	40	CIAB	
FC(F)=C(F)CCSc1cnc2ccccc2n1	1394164	MWBIKIRCCXZIPE-UHFFFAOYSA-N	270.279	4.190	0	40	CIAB	
O=C(CCCCCCC(=O)c1ccco1)c1ccco1	1668666	KSDWTZQUCNQSDF-UHFFFAOYSA-N	274.316	4.279	0	40	CIAB	
CCc1sc(C(=O)NCc2ccccc2Cl)cc1C	3330815	TVHBKHDRRDAFJL-UHFFFAOYSA-N	293.819	4.202	0	40	CIAB	
Cc1ccccc1NCC(=O)Nc1cccc(Cl)c1C	3427251	ZHEUZVKNODTFGG-UHFFFAOYSA-N	288.778	4.007	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3ccccc3n2)c(C)c1	3482479	PIOHHTLHJLUJMR-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
COc1ccccc1Nc1nnc(SCC(C)C)s1	3494569	SZCRMIVLZHQYIE-UHFFFAOYSA-N	295.433	4.038	0	40	CIAB	
Cc1ccccc1Cn1c([C@@H]2CCCO2)nc2ccccc21	4386849	KWTIYURYGBUBQH-SFHVURJKSA-N	292.382	4.245	0	40	CIAB	
CC(C)Oc1ccc(C(=O)NC2CCCCCCC2)cc1	6538680	FHUUPGMVITZNPB-UHFFFAOYSA-N	289.419	4.317	0	40	CIAB	
O=C(CCSc1ccccc1)Nc1ccc(Cl)cc1	8288660	OWJQULNCCSQZEE-UHFFFAOYSA-N	291.803	4.461	0	40	CIAB	
C[C@H]1CCc2c(C(=O)N[C@@H](C)c3ccccc3)csc2C1	11689775	DNXLHMQRTPEMBR-STQMWFEESA-N	299.439	4.364	0	40	CIAB	
S=c1nc(-c2cc(Cl)sc2Cl)cc[nH]1	13143828	JETAZEVFQQJYOG-UHFFFAOYSA-N	263.174	4.174	0	40	CIAB	
CC(C)[C@@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN12	13616552	KDYHDJKYWOGNFX-PBHICJAKSA-N	298.411	4.274	0	40	CIAB	
Cc1ccc2c(NC(=O)c3ccccc3C)cccc2n1	13856276	WIFNBFUYUDDFAT-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
CC(C)NC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1	13934136	RNHULIRTXBZISI-UHFFFAOYSA-N	296.745	4.054	0	40	CIAB	
Cc1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1	16029219	BSIXERQISDNYHJ-DHZHZOJOSA-N	271.747	4.300	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)n1ccc2ccccc21	16545097	GKIXCPJIJKPVTQ-UHFFFAOYSA-N	270.719	4.375	0	40	CIAB	
O=[P@]1(c2ccccc2)Nc2ccc(C(F)(F)F)cc2N1	17013189	OYSDCBYTUIGMOK-HXUWFJFHSA-N	298.204	4.061	0	40	CIAB	
Cc1cc(C)c(Sc2ccccc2C(=O)O)c(C)c1	18194646	DLEFFBYFCGVRAW-UHFFFAOYSA-N	272.369	4.461	0	40	CIAB	
FC(F)(F)c1cccc(NCc2cccs2)c1	19772605	SITFIAXGICCOJP-UHFFFAOYSA-N	257.280	4.379	0	40	CIAB	
O=C(c1ccc(Cl)cc1)c1ccccc1Br	20102998	XKGHDXSJCFWPNB-UHFFFAOYSA-N	295.563	4.334	0	40	CIAB	
Cc1cc(Cl)nc(-c2cc(Cl)cc(Cl)c2)n1	37652509	DZHBDWFEARVIQJ-UHFFFAOYSA-N	273.550	4.412	0	40	CIAB	
Cc1ccc(S[C@@H](C)C(=O)Nc2ccccc2)cc1	39603900	KEIPLHIANCHQHB-ZDUSSCGKSA-N	271.385	4.114	0	40	CIAB	
CCNc1nc(Nc2ccc(C)cc2)nc2ccccc12	41147310	FGIHVNRJZAMRCD-UHFFFAOYSA-N	278.359	4.114	0	40	CIAB	
Fc1ccc2c(c1)[C@@H](Nc1nc3ccccc3o1)CCCO2	53583102	AQBKKLFKBXGHGG-ZDUSSCGKSA-N	298.317	4.293	0	40	CIAB	
CC(C)c1ccc(/C=C/C(=O)Nc2ccc(O)cc2)cc1	60481477	OJCHZSXPBMWIHY-LFYBBSHMSA-N	281.355	4.168	0	40	CIAB	
CCOC(=O)/C=C/c1ccc(OCc2ccc(C)cc2)cc1	62715043	CYLUBRCMNAYEBO-JLHYYAGUSA-N	296.366	4.150	0	40	CIAB	
CCc1ccc2nccc(Nc3ccc(C(=O)O)cc3)c2c1	62719690	APEHZRWTIIOTHB-UHFFFAOYSA-N	292.338	4.239	0	40	CIAB	
N[C@H](CCOc1cccc2ccccc12)c1ccccc1	65740192	LLJKLSASLJIYAO-GOSISDBHSA-N	277.367	4.309	0	40	CIAB	in-vitro
Cc1cc(Cl)ncc1[C@H]1CCCCN1CC(C)C	72217863	FZWGSUBQUXYYNP-CQSZACIVSA-N	266.816	4.226	0	40	CIAB	
CC(C)CN1CCC[C@@H]1c1ccc(Nc2ccccn2)cn1	72352988	GFWZUZYYIBOLBL-QGZVFWFLSA-N	296.418	4.013	0	40	CIAB	
CSCCC(=O)c1ccc(Br)c(Cl)c1	88125942	BALXTKXBCNEMJO-UHFFFAOYSA-N	293.613	4.038	0	40	CIAB	
Nc1nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2s1	95473073	SZQDYMUPEITBLT-UHFFFAOYSA-N	284.428	4.346	0	40	CIAB	
CN(C)c1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1	95916156	ZVLWQLTXKRARRQ-UHFFFAOYSA-N	281.399	4.281	0	40	CIAB	
O=CC1=C(c2ccc(Cl)cc2)CCC(F)(F)C1	116885439	LZUWKJQGMXLCRH-UHFFFAOYSA-N	256.679	4.112	0	40	CIAB	
CC(C)CCNC(=S)Nc1ccc(C(F)(F)F)cc1	225380016	JGVZCNIAVOWXLW-UHFFFAOYSA-N	290.354	4.038	0	40	CIAB	
CCCCOc1ccc(NC(=O)C(C)(C)C)cc1C	225592881	DUAIKTTXOQWUKF-UHFFFAOYSA-N	263.381	4.159	0	40	CIAB	
Cc1ccc(CN(C)C(=O)c2cc(C)c(C)cc2C)cc1	225647317	SRIBADAAAHCPCV-UHFFFAOYSA-N	281.399	4.192	0	40	CIAB	
CCCn1cnc2scc(-c3ccc(CC)cc3)c2c1=O	131706	NLPXSELPQDEHFO-UHFFFAOYSA-N	298.411	4.097	0	40	CIAB	
Cc1ccc(C(=O)Nc2cc(C)ccc2C)c(C)c1	557888	XNFORMBVTHVNLC-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
Cc1cccc(C(=O)N[C@H](C)c2ccc(C)cc2C)c1	2761369	FYVIJHOFKGDPFJ-OAHLLOKOSA-N	267.372	4.103	0	40	CIAB	
CN(C)CC[C@@]12CCCC[C@@H]1CCc1ccccc12	4900907	OUYMNJSATUVSSG-AEFFLSMTSA-N	257.421	4.013	0	40	CIAB	
COc1cc2c(cc1[C@@H](C)c1ccc(Cl)cc1)OCO2	6437378	KLMRJBCCRNQPHE-JTQLQIEISA-N	290.746	4.229	0	40	CIAB	
COc1ccc(C)cc1NC(=O)c1cc(Cl)ccc1F	9908741	IMOUKGDTNWJBGN-UHFFFAOYSA-N	293.725	4.048	0	40	CIAB	
Cc1ccsc1C(=O)Nc1cccc2c1CCCC2	12919732	JTBXLHQWTGSRFT-UHFFFAOYSA-N	271.385	4.188	0	40	CIAB	
O=C(Nc1ccccc1)N(C1=NCCC1)c1cccc(F)c1	16689855	AIOXEUQYAOWFMQ-UHFFFAOYSA-N	297.333	4.057	0	40	CIAB	
O=C(Oc1ccc(Cl)c2ccccc12)N1CCCC1	26893761	WMIIXBMCOFTOFR-UHFFFAOYSA-N	275.735	4.088	0	40	CIAB	
Cc1ccc2sc(NC(=O)c3ccoc3C)nc2c1C	32610325	OEIYKQUAQVAZMV-UHFFFAOYSA-N	286.356	4.067	0	40	CIAB	
CC(C)(C)SCC(=O)Nc1cccc2c1CCCC2	35870967	RCOVTCSNQQMICC-UHFFFAOYSA-N	277.433	4.036	0	40	CIAB	
Cc1c(Cl)cccc1N1C=CC(C)(C)N=C1S	54957136	RIKGOUGVYVIRLB-UHFFFAOYSA-N	266.797	4.047	0	40	CIAB	
N[C@H]1C[C@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1	70452880	IRCAGZBVTLTZJK-KOLCDFICSA-N	268.143	4.068	0	40	CIAB	
CC(C)n1ccc(CN[C@@H](c2cccs2)C(C)(C)C)n1	71909863	UKTWCLCFBNKNFL-HNNXBMFYSA-N	291.464	4.403	0	40	CIAB	
CC(C)(C)Oc1ccc(C(=O)c2ccc(F)cc2)cc1	95916064	GDQIOQANUXNXMS-UHFFFAOYSA-N	272.319	4.234	0	40	CIAB	
CC[C@@H](N[C@H]1CCc2ccc(C)cc21)c1c(C)nn(C)c1C	95968721	DRQBZCDTSLSTJW-MSOLQXFVSA-N	297.446	4.074	0	40	CIAB	
CCCCN(C(=O)CC)c1ccc(Br)s1	96102443	VKRACQDTJCTDBN-UHFFFAOYSA-N	290.226	4.054	0	40	CIAB	
CC(C)(C)c1cc(Br)c2ncccc2c1	167668796	WNZAJCJKICSSCT-UHFFFAOYSA-N	264.166	4.295	0	40	CIAB	
CCc1ccc(-c2nc3ccc(NC)cc3o2)cc1	226270018	WWLRYJJSWODVRV-UHFFFAOYSA-N	252.317	4.099	0	40	CIAB	
Cc1nc2cc(C(=O)Oc3ccc(Cl)cc3)ccc2o1	408732130	SKBJDUZVCVZCFU-UHFFFAOYSA-N	287.702	4.009	0	40	CIAB	
Cc1cccc(NC(=O)N2CC[C@H](c3ccsc3)C2)c1	670754380	UBGLZHIZLGIHAO-ZDUSSCGKSA-N	286.400	4.078	0	40	CIAB	
Cc1cc(C)cc(OCC(=O)Nc2ccccc2C(C)C)c1	44846	ACEZOBBOGRXIPN-UHFFFAOYSA-N	297.398	4.444	0	40	CIAB	
CCCC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1	149463	SAYFRJDWONPLGK-UHFFFAOYSA-N	274.389	4.166	0	40	CIAB	
Cc1ccc(C(=O)c2c(N)sc3c2CCCCC3)cc1	413888	WBPZOTMZNUAFSJ-UHFFFAOYSA-N	285.412	4.139	0	40	CIAB	
CCCC[C@]1(CC)SC=C(c2ccccc2)NC1=O	1752058	GUNJPQJXNGMHRA-INIZCTEOSA-N	275.417	4.187	0	40	CIAB	
Cc1cccc(C[C@H](c2cccc(C)c2)N(C)C)c1	2048473	ZCDHAHXLODZAHU-GOSISDBHSA-N	253.389	4.149	0	40	CIAB	
CCOP(=O)(Cc1coc2cc(OC)ccc12)OCC	2576835	MPYYRPNNCWYIBQ-UHFFFAOYSA-N	298.275	4.208	0	40	CIAB	
CCOc1ccc(NC(=S)N2CCCC[C@H]2CC)cc1	3257437	DKFZHWUHUFEYDH-CQSZACIVSA-N	292.448	4.047	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2ccc3c(c2)CCCC3)c1	5404506	MVKTZTMXXQUCQU-UHFFFAOYSA-N	279.383	4.435	0	40	CIAB	
CCCCc1ccc(NC(=O)c2cccc(OC)c2)cc1	5421606	PKVHGCRQVFUAJQ-UHFFFAOYSA-N	283.371	4.290	0	40	CIAB	
CCc1ccc(NC(=O)CCCOc2ccc(C)cc2)cc1	5657698	IXGJWVGGVMGZPJ-UHFFFAOYSA-N	297.398	4.355	0	40	CIAB	
O=C(Nc1cccc2c1CCCC2)NC1CCCCC1	6863547	SWMNTFMHNPNZOM-UHFFFAOYSA-N	272.392	4.020	0	40	CIAB	
Cc1ccccc1NC(=O)c1c(C)nc2ccccc2c1C	7847551	UGGNZIDUSGAGHA-UHFFFAOYSA-N	290.366	4.412	0	40	CIAB	
N[C@H](c1cccc(C(F)(F)F)c1)C1CCCCC1	19968816	STBXRUBEQIEIKX-ZDUSSCGKSA-N	257.299	4.286	0	40	CIAB	
FC(F)(F)c1cc(-c2ccco2)nc2onc(C3CC3)c12	20605783	HWDXEHVKRMRDIP-UHFFFAOYSA-N	294.232	4.379	0	40	CIAB	
CN(C(=O)c1cccc2ccccc12)c1ccccc1	23042780	VJBPLODKCOYLQQ-UHFFFAOYSA-N	261.324	4.116	0	40	CIAB	
CC[C@@H](NCc1c(C)noc1C)c1ccc(Cl)cc1	35055420	YXYJHIKBVTUYRX-OAHLLOKOSA-N	278.783	4.186	0	40	CIAB	
Cc1ccc(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1F	40098019	SWAYFIWAURAFQO-UONOGXRCSA-N	290.382	4.178	0	40	CIAB	
Cc1cccc(NC(=O)N[C@@H]2CCC[C@@H](C)C2)c1C	43135777	SUGWBVZTDNBROG-BXUZGUMPSA-N	260.381	4.004	0	40	CIAB	
CCc1nc(NC(=O)CCCc2cccs2)sc1C	44701686	BEWPOWVVUYOQCT-UHFFFAOYSA-N	294.445	4.037	0	40	CIAB	
C[C@@H]1CCCC[C@@H]1OCCSc1ncc2ccccn12	59124111	HYSNQGFAPUPNFC-HIFRSBDPSA-N	290.432	4.022	0	40	CIAB	
Cc1cccc2c1N=C(c1ccc(C(F)(F)F)cc1)ON2	66089477	RGKIMSPDUWAPSK-UHFFFAOYSA-N	292.260	4.449	0	40	CIAB	
CCCN1CCC[C@@H]1c1cccnc1Oc1ccccc1	72212200	ZLWMRPBFVOQMDC-QGZVFWFLSA-N	282.387	4.421	0	40	CIAB	
CCN1CCCC[C@H]1c1cccnc1SC(C)C	72217558	OMXVTBRCUXTEDR-AWEZNQCLSA-N	264.438	4.129	0	40	CIAB	
CO[C@@H](C)c1nc(Cl)cc(-c2ccccc2Cl)n1	96529165	WSJWPZUWDJFBNG-QMMMGPOBSA-N	283.158	4.158	0	40	CIAB	
CCCCN1c2cc(F)c(C(=O)O)cc2[C@@H](C)CC1(C)C	223778826	UOEITZBNROCQHM-NSHDSACASA-N	293.382	4.416	0	40	CIAB	
CCCN(c1ccccc1Oc1ccccc1)[C@@H](C)C(=O)O	225006763	VZDJHINCEMGTIZ-AWEZNQCLSA-N	299.370	4.168	0	40	CIAB	
CCNc1ccc2nc(-c3ccccc3C)oc2c1	226284112	MUYFIINNZHDFRS-UHFFFAOYSA-N	252.317	4.235	0	40	CIAB	
C[C@H]1CC(C(C)(C)[C@H]2C[C@H](C)[C@@H](N)[C@H](C)C2)C[C@H](C)C1N	255189331	PEFNOPTWQPSGBF-LZTQOWMWSA-N	294.527	4.032	0	40	CIAB	
CCC[C@@H](C(=O)O)N1c2ccc(F)cc2[C@H](C)CC1(C)C	260624852	VUPPVTXNOWSKRK-ABAIWWIYSA-N	293.382	4.171	0	40	CIAB	
CC(C)CC(=O)c1ccccc1OC(F)(F)C(F)F	575242703	CMCHXTQZIDFURD-UHFFFAOYSA-N	278.245	4.152	0	40	CIAB	
Cc1cccc(NC(=O)N2CC[C@H](c3cccs3)C2)c1	825218740	QBEQQMHIVPHKPB-ZDUSSCGKSA-N	286.400	4.078	0	40	CIAB	
CC(=O)c1cccc(NC(=O)c2oc3ccccc3c2C)c1	251290	UHLVLOSFIGGCDB-UHFFFAOYSA-N	293.322	4.196	0	40	CIAB	
Brc1ccc(Nc2nc3ccccc3[nH]2)cc1	512995	IJLFUKZUJNSCDH-UHFFFAOYSA-N	288.148	4.069	0	40	CIAB	
CC1=C[C@H](C)[C@@H]2CO[C@H](c3ccc(N(C)C)cc3)[C@H]1[C@@H]2C	519202	YCEDBHNMTCHTON-OXQYBPPISA-N	285.431	4.288	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc(C)c(Cl)c2)cc1	578004	FAKMIKNRVODUHS-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
O=C(CCc1cccc(Cl)c1)C1CCCCC1	2517263	ALUPGMNRJWMPHF-UHFFFAOYSA-N	250.769	4.422	0	40	CIAB	
O=C(CCCCCC1CCCCC1)OC[C@@H]1CCCO1	4410821	ORHYMGXZCGBINK-INIZCTEOSA-N	282.424	4.239	0	40	CIAB	
Cc1cc(C(=O)OCc2cccc(F)c2)c2ccccc2n1	5355569	UNHPWHUEWBYTAY-UHFFFAOYSA-N	295.313	4.039	0	40	CIAB	
Cc1ccc(Nc2cc(C)nn2-c2ccccc2)cc1	5688358	PYTRXHJWXPOZJT-UHFFFAOYSA-N	263.344	4.233	0	40	CIAB	
Oc1cccc(/C=C/c2nc3ccccc3s2)c1	6496685	RINWWYQYFJLENS-CMDGGOBGSA-N	253.326	4.172	0	40	CIAB	
Cc1ccc2c(CC(=O)Nc3ccccc3F)coc2c1C	6809891	UBBPDWPDUOKVFQ-UHFFFAOYSA-N	297.329	4.370	0	40	CIAB	
COc1cccc(CC(=O)Nc2ccccc2C(C)(C)C)c1	7264445	JPAFQUGXOGPIDI-UHFFFAOYSA-N	297.398	4.174	0	40	CIAB	
Cc1cc(C)cc(O[C@H](C)C(=O)Nc2c(C)cccc2C)c1	8558333	UQUYRHHHSAOQRM-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
COc1ccccc1-c1nnc(CSc2ccccc2)o1	19929540	AKQHJJSHWAZEFE-UHFFFAOYSA-N	298.367	4.038	0	40	CIAB	
CCc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1CC	20041044	OOSBZUGUTICQHQ-CQSZACIVSA-N	297.398	4.217	0	40	CIAB	
CN(C)c1ncccc1-c1nc2ccc(Cl)cc2s1	20218890	MGYWTYFDECFEGT-UHFFFAOYSA-N	289.791	4.078	0	40	CIAB	
CCOc1cccc(CNc2cccc(C)c2C)c1	32108615	BZGHIFFIWALCFK-UHFFFAOYSA-N	255.361	4.314	0	40	CIAB	
c1ccc([C@@H]2OCc3ccccc3-n3cccc32)cc1	36450319	KTWNUOJILPLKDI-SFHVURJKSA-N	261.324	4.097	0	40	CIAB	
Cc1sc(Nc2ccccn2)nc1-c1ccc(F)cc1	40040188	MWQCUTGLWMRQGP-UHFFFAOYSA-N	285.347	4.396	0	40	CIAB	
COc1ccc2oc(C(=O)Nc3ccc(C)c(C)c3)cc2c1	41306312	JUQISMZDNPUQAO-UHFFFAOYSA-N	295.338	4.311	0	40	CIAB	
CCN(c1ccc(Br)cn1)C1CCCCC1	42376674	SXNIEIBSIQCADC-UHFFFAOYSA-N	283.213	4.003	0	40	CIAB	
CCN(Cc1ccco1)C(=O)c1cc2c(C)cc(C)cc2[nH]1	45441581	BLPCSFJMIDOXPW-UHFFFAOYSA-N	296.370	4.040	0	40	CIAB	
COc1ccc2cc(C(=O)c3ccccc3F)ccc2c1	49955617	CRWXBFFJCWTGPE-UHFFFAOYSA-N	280.298	4.219	0	40	CIAB	
CC(C)(C)NC(=S)Nc1ccc(OC2CCCC2)cc1	54926412	ZMTCOSHWJYJXTO-UHFFFAOYSA-N	292.448	4.093	0	40	CIAB	
C[C@H](NCc1ccc(-c2ccccc2F)s1)C1CC1	84636413	GZMGELLYIKKMFK-NSHDSACASA-N	275.392	4.442	0	40	CIAB	
Cc1[nH]c(=S)c(C(=O)Nc2ccccc2)c2c1CCCC2	95117554	ABFQIDHRVILVTE-UHFFFAOYSA-N	298.411	4.184	0	40	CIAB	
Cc1ccnc(N(C(=O)OC(C)(C)C)c2ccccc2)c1	199720411	BRAFUSCVTSUHEC-UHFFFAOYSA-N	284.359	4.463	0	40	CIAB	
CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@H](C)C(C)C	225218300	KQJYWWLWLFCHCZ-BXUZGUMPSA-N	299.867	4.371	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=S)Nc1cccc(F)c1	225753241	XASKFZOXFGOTJU-GFCCVEGCSA-N	288.391	4.182	0	40	CIAB	
CCOc1ccc(Cl)cc1C(=O)Nc1cccc(F)c1	408585145	BKXKBRISKNDXHI-UHFFFAOYSA-N	293.725	4.130	0	40	CIAB	
O=Cc1c(F)cc(-c2ccccc2)cc1Br	1537958150	ZJHQNXPRCDCGCN-UHFFFAOYSA-N	279.108	4.068	0	40	CIAB	
Cc1cc(NCc2cccnc2)c2ccc(Cl)cc2n1	120872	FBRKCENQCSWWFB-UHFFFAOYSA-N	283.762	4.204	0	40	CIAB	
O=C1N(c2ccccc2)[C@H](c2ccc(Cl)cc2)C1(F)F	3189791	CWTUTGNPVJNXJC-CYBMUJFWSA-N	293.700	4.063	0	40	CIAB	
Cc1ccc(SCC(=O)Nc2cccc(F)c2)c(C)c1	3605601	MBTADENCMQSKJA-UHFFFAOYSA-N	289.375	4.173	0	40	CIAB	
C[C@@H]1C[C@H](N(N=O)c2ccccc2)c2ccccc2N1N=O	4678949	BSZFWCDOVXSQQG-WBMJQRKESA-N	296.330	4.196	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)Cn1ccc2ccccc21	6235738	HLIYCQIVCWZLQM-UHFFFAOYSA-N	298.773	4.242	0	40	CIAB	
c1sc(NC2CC2)nc1C12CC3CC(CC(C3)C1)C2	7274424	NPNUTFZKLCGFFX-UHFFFAOYSA-N	274.433	4.185	0	40	CIAB	
CC[C@H](C)NCc1ccc(-c2ccc(Cl)cc2)o1	7524611	RJRSMJLLZSJHKV-NSHDSACASA-N	263.768	4.488	0	40	CIAB	
Cc1ccccc1NC(=O)Cc1ccc2ccccc2c1	8207148	ZGFFPEFOTIHCEJ-UHFFFAOYSA-N	275.351	4.329	0	40	CIAB	
C[C@H](NC(=O)c1ccc2c(c1)CCCC2)c1ccc(F)cc1	8303159	WLZIMTGVZCILKY-ZDUSSCGKSA-N	297.373	4.196	0	40	CIAB	
CCc1ccccc1NC(=O)Nc1ccccc1CC	13944158	IOBPNRZCZZMQPG-UHFFFAOYSA-N	268.360	4.455	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(C)cc2F)cc1	16181613	FKLYGVXNSUIHHO-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
c1ccc2sc(-c3c[nH]c4ccccc34)nc2c1	16525360	ULIFIGWPOWNVJU-UHFFFAOYSA-N	250.326	4.445	0	40	CIAB	
C[C@H](c1ccccc1)N1CCN([C@H](C)c2ccccc2)CC1	19366648	FQNIOAVLCZLWON-QZTJIDSGSA-N	294.442	4.126	0	40	CIAB	biogenic,in-vitro
C/C=C/C=C/C(=O)Nc1cccc(OC2CCCC2)c1	29022048	LMKWOGNEOPENOS-TWKNZMHGSA-N	271.360	4.079	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@@H](C)c2ccc(C)cc2C)cc1	44949324	NKTUPFQPIUJISB-KRWDZBQOSA-N	295.426	4.422	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cc(F)ccc2F)c(F)c1	51354436	DDLSLEBCALCKHR-UHFFFAOYSA-N	280.249	4.056	0	40	CIAB	
Fc1nc(Cl)c(Cl)c(C(F)(F)F)c1Cl	68591107	YMQJPORQEAUKOQ-UHFFFAOYSA-N	268.424	4.200	0	40	CIAB	
CCN1CCCC[C@@H]1c1cccnc1SC(C)C	72217557	OMXVTBRCUXTEDR-CQSZACIVSA-N	264.438	4.129	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@@H]1c1ccc(F)cc1	72221856	JSGHGIBMYQBVEW-CQSZACIVSA-N	279.355	4.288	0	40	CIAB	
Cc1ccc([C@H](NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)C2CC2)cc1	107134152	JKMMQVLZKIYGBN-RNVRALISSA-N	297.442	4.389	0	40	CIAB	
Cc1cc(Cl)c2[nH]c(-c3ccc(N)cc3Cl)nc2c1	216917512	MYVSFPSEAMYENS-UHFFFAOYSA-N	292.169	4.427	0	40	CIAB	
CCC[C@@H](C)NC(=O)CCc1ccc(Cl)cc1Cl	225371522	RJUOEYWSJBFLFB-SNVBAGLBSA-N	288.218	4.231	0	40	CIAB	
CC(C)OC(=O)c1cc(N)ccc1N[C@H](C)c1ccccc1	225458488	WNOCJOKIJMMYAN-CYBMUJFWSA-N	298.386	4.007	0	40	CIAB	
Cc1ccc(N[C@@H]2C[C@H](C)N(C=O)c3ccc(C)cc32)cc1	408733047	DWGSJIVWTNPYDX-MAUKXSAKSA-N	294.398	4.212	0	40	CIAB	
O=C(/C=C/c1ccccc1Cl)NCCC1=CCCCC1	579519	WGXZRGBNXTZQGJ-ZHACJKMWSA-N	289.806	4.360	0	40	CIAB	
CCCC(=O)O[C@@H](C)COc1ccccc1[C@H](C)CC	1583933	ZOZYMOFKCJNTSN-KGLIPLIRSA-N	278.392	4.311	0	40	CIAB	
CSc1nc(SCc2ccc(Cl)cc2)ncc1C	1679762	ZGEOLYKNBCWFSD-UHFFFAOYSA-N	296.848	4.453	0	40	CIAB	
O=C(CCc1cc(F)c(F)c(F)c1)c1ccc(F)cc1	2517854	MGXNMCYUDPIWFG-UHFFFAOYSA-N	282.236	4.059	0	40	CIAB	
Clc1nc2sccn2c1[C@@H]1Nc2ccccc2S1	3028732	YPOWFHDTQLMCSM-LLVKDONJSA-N	293.804	4.266	0	40	CIAB	
COc1ccc(Cl)cc1Nc1ncnc2sccc12	3268677	RZUONWJRTTVGQU-UHFFFAOYSA-N	291.763	4.097	0	40	CIAB	
O=C(c1ccc(OC(F)F)cc1)c1cc2ccccc2o1	3429112	WKCQITOYDYJLNI-UHFFFAOYSA-N	288.249	4.265	0	40	CIAB	
C[C@@H](NC(=O)c1cccs1)c1cccc2ccccc12	4656405	ZWBGFNRBSIAMLZ-GFCCVEGCSA-N	281.380	4.392	0	40	CIAB	
CCCCC(=O)Nc1nc2c(SC)cccc2s1	5299255	RUYKJMLRMCIQRJ-UHFFFAOYSA-N	280.418	4.147	0	40	CIAB	
Cc1cccc2c1[C@@H]1[C@H](C)c3ccccc3C(=O)[C@@H]1CC2=O	5742908	SATOUVLUQQHSBN-SMNXXWJPSA-N	290.362	4.281	0	40	CIAB	
O=C(c1ccccc1Oc1ccccc1)N1CCCCC1	5947527	KSTMHSNVJNQROG-UHFFFAOYSA-N	281.355	4.105	0	40	CIAB	
c1c[nH]c([C@H]2Nc3ccccc3-c3nc4ccccc4n32)c1	6315843	RUNKYLVNHOIAEN-SFHVURJKSA-N	286.338	4.004	0	40	CIAB	
CCc1ccc(C(=O)Nc2ccc(N(CC)CC)cc2)cc1	6619662	LZMLQPDWLASNLB-UHFFFAOYSA-N	296.414	4.348	0	40	CIAB	
CCC[C@@H](C)C(=O)Nc1nc2c(C)cc(C)cc2s1	6627095	HKLUIZMTTIUWQJ-SNVBAGLBSA-N	276.405	4.288	0	40	CIAB	
CCCN1C(=O)S/C(=C/c2ccc(C(C)C)cc2)C1=O	6657116	YNXWZHQELTZKDT-GXDHUFHOSA-N	289.400	4.256	0	40	CIAB	
Cc1cc(-c2nc3cc(Cl)ccc3o2)ccc1N	6707253	ODFOJQOHEBICPM-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2cccc(C)c2C)c(C)c1	7651826	WSBMCTOCIYSYEY-UHFFFAOYSA-N	267.372	4.481	0	40	CIAB	
O=C(O)c1ccc(COc2cccc3ccccc23)cc1	8727525	FBNRZLKZBXWGHG-UHFFFAOYSA-N	278.307	4.117	0	40	CIAB	
CCc1cc2c(Nc3ccc(OC)cc3)nc(C)nc2s1	9970665	RDPQBHTWMMQPCH-UHFFFAOYSA-N	299.399	4.314	0	40	CIAB	
Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(Cl)cc2)c1	10542739	SKUGLPIXNXOIMF-ZDUSSCGKSA-N	287.790	4.448	0	40	CIAB	
Cc1nc(-c2ccc(NC(=O)c3ccccc3F)cc2)co1	12951500	OAXMXZMFVSFGTD-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
CC(C)c1ccc(NC(=S)N2C[C@@H](C)C[C@@H](C)C2)cc1	17022498	UWZDLODFTRGXSI-OKILXGFUSA-N	290.476	4.485	0	40	CIAB	
CC[C@@H](NC(=O)CCCOc1ccccc1)c1ccccc1	20461193	HTEMTKAEEOMAHG-GOSISDBHSA-N	297.398	4.113	0	40	CIAB	
CCCCSCC(=O)Nc1ccc(C)c2ncccc12	24867470	YIURPJWADNNYDE-UHFFFAOYSA-N	288.416	4.015	0	40	CIAB	
CCCN(CCC)C(=O)c1cc2c(C)cc(C)c(C)c2[nH]1	25431229	MUNOMVUKUXORTL-UHFFFAOYSA-N	286.419	4.355	0	40	CIAB	
CCn1ncc2c(C(F)F)cc(-c3ccccc3)nc21	36616963	NJNPKPUHUIYSSL-UHFFFAOYSA-N	273.286	4.056	0	40	CIAB	
COc1cccc(CN(C)[C@H](C)c2ccc(F)cc2)c1	40007503	KWJJIAXGSGQSBV-CYBMUJFWSA-N	273.351	4.027	0	40	CIAB	
Fc1cccc(OCc2cccc(Br)c2)c1	42205746	TVPYDIWAJARXHC-UHFFFAOYSA-N	281.124	4.167	0	40	CIAB	
O=C(c1ccccc1CN1CCCC1)C1CCCCC1	43211590	OOOGWHRYZIEDKE-UHFFFAOYSA-N	271.404	4.045	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)Nc2ccccc2)cc1	48465766	JJDGPYFKSOFUHR-CYBMUJFWSA-N	268.360	4.132	0	40	CIAB	
CCc1ccccc1NC(=O)Nc1cccc(F)c1C	51354487	BGWBIOSZTXURPZ-UHFFFAOYSA-N	272.323	4.341	0	40	CIAB	
CC(C)(C)Sc1ccc(C(=O)c2ccccc2)cn1	72225741	KMMNZEMDZUPTPZ-UHFFFAOYSA-N	271.385	4.203	0	40	CIAB	
Clc1cccc(Cl)c1SC[C@H]1CCCNC1	83308939	HVAZFZURIKESEP-VIFPVBQESA-N	276.232	4.085	0	40	CIAB	
Cc1cccc(NC(=O)CCc2ccc(C)c(C)c2)c1	96621747	XMVFYJCPCXZDSS-UHFFFAOYSA-N	267.372	4.183	0	40	CIAB	
Fc1cccc(F)c1NC(=S)NCCC1=CCCCC1	225354814	ASAURRLLPNIKRZ-UHFFFAOYSA-N	296.386	4.142	0	40	CIAB	
CC1(C)C(C(=O)Nc2ccc(F)c(Cl)c2)C1(C)C	126430	YBYQOGHWAHCVQJ-UHFFFAOYSA-N	269.747	4.100	0	40	CIAB	
O=C(CCNc1ccc(F)cc1)c1cc2ccccc2o1	1422600	VYAUSVPDONRWSP-UHFFFAOYSA-N	283.302	4.257	0	40	CIAB	
c1ccc2c(C3OCC4(CCC4)CO3)cccc2c1	1673880	VIECPTRHKVXVLC-UHFFFAOYSA-N	254.329	4.056	0	40	CIAB	
CC(C)c1ccccc1NC(=S)NCc1cccs1	3351558	UMIAYJWBPCZPRI-UHFFFAOYSA-N	290.457	4.358	0	40	CIAB	
Cc1cc(C)cc(NC(=O)CSc2ccc(F)cc2)c1	3492392	QRDSUPZHFOCPEW-UHFFFAOYSA-N	289.375	4.173	0	40	CIAB	
C/C(=C\c1ccccc1)c1cc(C(=O)O)c2ccccc2n1	4039252	FDMWQJITAOQCTD-ACCUITESSA-N	289.334	4.494	0	40	CIAB	biogenic
O=Cc1cccc(-c2cc(Cl)cc(Cl)c2)c1	4204235	NYQHTXXDYQXIAM-UHFFFAOYSA-N	251.112	4.473	0	40	CIAB	
CC1=C(C)[C@@]2(C)c3ccccc3[C@]1(C)C(=O)C2(C)C	4530413	WHGBOLHKIDWTBX-MSOLQXFVSA-N	254.373	4.161	0	40	CIAB	
Cc1cc2ccccc2n1CC(=O)Nc1ccc(Cl)cc1	4702603	PYAGFXRJLHGGCT-UHFFFAOYSA-N	298.773	4.242	0	40	CIAB	
CCn1cc(NC(=O)N(C)C2CCCCC2)c2ccccc21	5265885	POEHTPYSRPSEOA-UHFFFAOYSA-N	299.418	4.458	0	40	CIAB	
Cc1cc(C)cc(NC(=O)Cn2c(C)cc3ccccc32)c1	6044109	UWPJWSGDLIQJLV-UHFFFAOYSA-N	292.382	4.205	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)c1ccc(COc2ccccc2)cc1	10141154	RDDHPIKKDHQEED-OAHLLOKOSA-N	297.398	4.040	0	40	CIAB	
Nc1nc(Cl)cc(Oc2ccc(-c3ccccc3)cc2)n1	12736825	IUYYERNTQPFHEW-UHFFFAOYSA-N	297.745	4.172	0	40	CIAB	
CCOc1ccccc1NC(=O)Nc1ccc2cc[nH]c2c1	13331123	OKMWCGJRBLNQND-UHFFFAOYSA-N	295.342	4.211	0	40	CIAB	
Nc1ccc(Oc2cccc(F)c2)cc1C(F)(F)F	14630366	KWGGUBUIGRNPEU-UHFFFAOYSA-N	271.213	4.219	0	40	CIAB	
C[C@H](NCc1ccccc1)c1ccc(Br)cc1	19899479	OARFDXOHFLKLRO-LBPRGKRZSA-N	290.204	4.300	0	40	CIAB	
c1ccc2nc(Sc3nc4ccccc4[nH]3)ccc2c1	32508817	VPLGINFXIIEONR-UHFFFAOYSA-N	277.352	4.262	0	40	CIAB	
CCCOc1ccccc1C(=O)Nc1ccccc1Cl	33570831	XTYWXHSIBJLPAH-UHFFFAOYSA-N	289.762	4.381	0	40	CIAB	
CCc1ccc(CNC(=O)Nc2cccc(C)c2C)s1	45950271	NJLUMBBPIOCXOP-UHFFFAOYSA-N	288.416	4.249	0	40	CIAB	
Cc1noc(C)c1CSc1cccc(Br)c1	76108172	OOKPRAVWHLXGNW-UHFFFAOYSA-N	298.205	4.346	0	40	CIAB	
O=C(c1ccccc1F)c1nccc2c1[nH]c1ccccc12	90558674	NMVIJWWJRYJSFV-UHFFFAOYSA-N	290.297	4.086	0	40	CIAB	
CCCCn1c2ccccc2c2cc(C(N)=S)ccc21	96026284	MNGHWRZCEMUUBB-UHFFFAOYSA-N	282.412	4.229	0	40	CIAB	
CCC[C@H](C)Oc1ccc2c(c1)c(C=O)c(C)n2CC	217771434	KSXZREHSEULFOA-LBPRGKRZSA-N	273.376	4.350	0	40	CIAB	
Cc1ccccc1O[C@H](Cc1ccc(C(C)C)cc1)C(=O)O	225044966	RKEZKMVMEQBBQA-GOSISDBHSA-N	298.382	4.193	0	40	CIAB	
COc1cc(F)c(F)cc1C(=O)CCC1CCCC1	575358055	GQTDKJSOKOROHR-UHFFFAOYSA-N	268.303	4.127	0	40	CIAB	
S=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCCC1	527852	AWKRWPRNTMGJKO-UHFFFAOYSA-N	291.803	4.371	0	40	CIAB	
Fc1ccc(CNc2ccc(Br)cc2)cc1	874256	XENXMMUHYUGSCG-UHFFFAOYSA-N	280.140	4.200	0	40	CIAB	
Cc1ccc(NC(=O)c2c(Cl)n(C)c3ccccc23)cc1	1389600	KYHTWKCDLVOIBX-UHFFFAOYSA-N	298.773	4.392	0	40	CIAB	
CC[C@H](C)c1ccc(OC[C@@H](C)OC(=O)C(C)C)cc1	1583871	DNSYAWKALZLGGC-UONOGXRCSA-N	278.392	4.167	0	40	CIAB	
O=C(CSC1CCCC1)c1ccccc1Br	3264778	FVLUXJIUMVJVFJ-UHFFFAOYSA-N	299.233	4.308	0	40	CIAB	
CCN(CC)c1ccc(C(=O)Nc2cc(C)ccc2C)cc1	4561969	BQTHZIKUZKUGGQ-UHFFFAOYSA-N	296.414	4.402	0	40	CIAB	
Cc1nc2cc3c4c(cccc4c2[nH]1)C(=O)c1ccccc1-3	5401095	ZUGFXIVMWGESLH-UHFFFAOYSA-N	284.318	4.236	0	40	CIAB	
Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Oc1ccccc1F	5860476	KGLOZVAKWMSRMP-LBPRGKRZSA-N	297.329	4.266	0	40	CIAB	
Nc1cccc2c(Oc3ccc([N+](=O)[O-])cc3)cccc12	6584225	QIUQPKIEPMEXNR-UHFFFAOYSA-N	280.283	4.123	0	40	CIAB	
O=C(c1cc2ccccc2[nH]1)N1CCC[C@@H]1c1ccccc1	9957694	ZOCNPNSUNZODJD-GOSISDBHSA-N	290.366	4.145	0	40	CIAB	
CCCCn1nc2nc(Cl)cc(C(F)F)c2c1C	12398080	OEESNLUXVRXKJS-UHFFFAOYSA-N	273.714	4.131	0	40	CIAB	
CCc1ccccc1NC(=S)Nc1ccc(C)cc1	13788553	SQUIYECMXVHQFS-UHFFFAOYSA-N	270.401	4.366	0	40	CIAB	
Fc1ccc(CN2CCc3ccccc3C2)c(Cl)c1	14217345	WJTPCGIWXQGWHZ-UHFFFAOYSA-N	275.754	4.037	0	40	CIAB	
CC(C)=C[C@@H]1[C@H](C(=O)Nc2cc(C)ccc2C)C1(C)C	16467354	YILBPCRIKHDTKH-GDBMZVCRSA-N	271.404	4.480	0	40	CIAB	
Cc1cccc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)c1	20036265	XAOOADPBAHJRDS-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
O=Cc1ccc(Oc2cccc(Br)c2)cc1	20079601	WOJPUZRGCMLGCY-UHFFFAOYSA-N	277.117	4.054	0	40	CIAB	
CC(C)[C@@H](C)N[C@H](C)c1cccc(Br)c1	20523301	HMHOSIVUHLORTE-GHMZBOCLSA-N	270.214	4.144	0	40	CIAB	
N=C1c2c(ccc3ccccc23)CN1c1ccc(F)cc1	27491090	HEEKTNWXUAYEHQ-UHFFFAOYSA-N	276.314	4.324	0	40	CIAB	
Cc1ccc(C(C)C)cc1O[C@H](C(=O)O)c1ccccc1	35663453	TYACYRFQMPYCCJ-KRWDZBQOSA-N	284.355	4.323	0	40	CIAB	in-vitro
COC(=O)c1ccc(/C=C/c2ccc(C(C)C)cc2)nc1	40119148	XOIMOGSBUJQNCD-UXBLZVDNSA-N	281.355	4.162	0	40	CIAB	
O=C(Nc1ccc(SC(F)(F)F)cc1)c1ccco1	40159750	WLRDFLYBRVIMRG-UHFFFAOYSA-N	287.262	4.144	0	40	CIAB	
C1=C[C@@H]2C/C(=C3/C[C@@H]4C=C[C@H]5C=C[C@H]3[C@H]54)[C@H]3C=C[C@H]1[C@H]23	71785679	LQKCGFPLLBMTRU-RSNKXWQISA-N	260.380	4.299	0	40	CIAB	
Cc1c(F)cccc1NC(=O)CSc1ccc(F)cc1	73393415	BPYPZZNTTRMMOA-UHFFFAOYSA-N	293.338	4.004	0	40	CIAB	
c1ccc(Oc2cccc(N3CCCCC3)c2)cc1	82046684	VLFRJXNNHHVMJJ-UHFFFAOYSA-N	253.345	4.469	0	40	CIAB	
CCCCNCc1cccn1-c1ccc(C)c(Cl)c1	223687505	KCRWHELOWWPNJO-UHFFFAOYSA-N	276.811	4.329	0	40	CIAB	
COc1ccc(C(=O)NC2CCCCCCC2)cc1Cl	223720861	TYJKOWQEYGHTAX-UHFFFAOYSA-N	295.810	4.191	0	40	CIAB	
O=C(Nc1ccc(F)cc1)c1cc2cc(Cl)ccc2[nH]1	156312	LOCMEPYLSSMJJB-UHFFFAOYSA-N	288.709	4.213	0	40	CIAB	
CCN(CC)C(=S)S[C@H](C)n1ccc2c1CCCC2	261218	FPMMTCMVFRHWGY-GFCCVEGCSA-N	296.505	4.245	0	40	CIAB	
O=c1cc(-c2ccc(Cl)cc2)oc2ccc(F)cc12	521113	KORJBHAWGHTRHT-UHFFFAOYSA-N	274.678	4.253	0	40	CIAB	biogenic
C[C@@H](O)c1ccc(-c2ccc(Br)cc2)cc1	1688879	FPVSKKDZHMAXHG-SNVBAGLBSA-N	277.161	4.169	0	40	CIAB	
CC[C@H](C)c1ccc(NC(=O)/C=C/c2ccco2)cc1	2748857	QXDBFVRPDDJMQP-NHAQELONSA-N	269.344	4.445	0	40	CIAB	
COc1ccc2ccc(OC(=O)c3ccccc3)cc2c1	4015998	ZYOILLNEKHGBDG-UHFFFAOYSA-N	278.307	4.068	0	40	CIAB	
CC(C)(C)c1cc(/C=C\C(=O)O)cc(C(C)(C)C)c1O	5339212	CTYWXRDQWMRIIM-FPLPWBNLSA-N	276.376	4.085	0	40	CIAB	
O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)cc1F	6790058	UOLNCCBOSJQJEJ-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)c1c(F)cccc1F	6923972	FQNCEBWQFQADRN-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
Cc1cc(Br)ccc1NC(=O)CC1CCCC1	7304585	QOEFGFROGMXSEX-UHFFFAOYSA-N	296.208	4.276	0	40	CIAB	
Cc1ccc(CNCc2ccc(C(C)C)cc2)cc1	7538213	RUNBFBILZMZBNO-UHFFFAOYSA-N	253.389	4.408	0	40	CIAB	
Cc1cc(F)ccc1Nc1ncnc2sc(C)c(C)c12	7783638	XTMOODBYWYJMQW-UHFFFAOYSA-N	287.363	4.499	0	40	CIAB	
Cc1c(C(=O)N(C)Cc2ccccc2)oc2ccc(F)cc12	12898364	USUATGLHGVMJGD-UHFFFAOYSA-N	297.329	4.153	0	40	CIAB	
O=C(c1ccccc1)C12CCC3C[C@@H](C[C@@H](C3)C1)C2	17060487	IPUHRYLUOPTOLV-PPTUABLRSA-N	254.373	4.476	0	40	CIAB	
CCN(c1ccc(Cl)cc1N)C1CCCCC1	20563245	PRONEPQLIOARGZ-UHFFFAOYSA-N	252.789	4.081	0	40	CIAB	
C[C@H](c1cccs1)N(C)C(=O)c1cc2ccsc2[nH]1	32754603	IVTURYDSZSTSRY-SECBINFHSA-N	290.413	4.124	0	40	CIAB	
COC(=O)c1c(CCCCc2ccccc2)cccc1OC	35973521	WYGANBJRZJVWKM-UHFFFAOYSA-N	298.382	4.047	0	40	CIAB	
O=C(Nc1ccccc1F)N(Cc1cccs1)C1CC1	36395835	LSAPQBSZUMLQIR-UHFFFAOYSA-N	290.363	4.084	0	40	CIAB	
Nc1ccc(Nc2ccc(Cl)cc2Cl)c(C(=O)O)c1	37930310	QCYLIGAQHTVGGZ-UHFFFAOYSA-N	297.141	4.017	0	40	CIAB	
O=C(Nc1cccc(F)c1)c1[nH]c2ccccc2c1Cl	40143025	TXYLHMSXKUDPDA-UHFFFAOYSA-N	288.709	4.213	0	40	CIAB	
C[C@@H](CC(=O)O)CC(=O)c1ccc(Oc2ccccc2)cc1	43214242	BYAXTGWBVNYXRF-CYBMUJFWSA-N	298.338	4.163	0	40	CIAB	
CC[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccccc1	44904858	VRMLXJGHCKLDHM-RTGRKSDTSA-N	283.346	4.106	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2ccc3nsnc3c2)cc1	59294027	QOCRBSKZDXHSRR-UHFFFAOYSA-N	297.383	4.067	0	40	CIAB	
Clc1cc(Cl)c2nc(Cl)c(Cl)nc2c1	62152715	KZSYTJJTXPDZRN-UHFFFAOYSA-N	267.930	4.243	0	40	CIAB	
CCC[C@@H](C)NC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1	68755570	MDPHDHOAVRWZEH-ZIAGYGMSSA-N	299.414	4.257	0	40	CIAB	
CC(C)CN1CCC(N[C@@H](C)c2ccccc2Cl)CC1	89840166	DAGVPGQCKLGEOQ-AWEZNQCLSA-N	294.870	4.111	0	40	CIAB	
CC(C)(C)Oc1ccc(C(=O)c2cc(F)cc(F)c2)cc1	95916105	XHWNPIJGWPOGGB-UHFFFAOYSA-N	290.309	4.373	0	40	CIAB	
CCNc1ccc(N2CCCC[C@@H]2C)c(Br)c1	226285074	FDJKYXGXSDWFIW-NSHDSACASA-N	297.240	4.260	0	40	CIAB	
CCc1ccc(/C=C/C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1	245239721	ACRRDIXUKNFNQM-JHRGTCGZSA-N	297.442	4.203	0	40	CIAB	
Cc1cc(Br)cc(C)c1C(=O)C1CCC1	389402287	IMHFLBBLAYPCAV-UHFFFAOYSA-N	267.166	4.049	0	40	CIAB	
Clc1cc(Cl)cc(-c2cccc([C@H]3CCCN3)n2)c1	2037873367	DPLPBHZHBXLDMH-CQSZACIVSA-N	293.197	4.480	0	40	CIAB	
Cc1ccc([C@H]2CC(=O)c3cccc(Cl)c3O2)cc1	57850	WVHGFNNGQXYDIJ-OAHLLOKOSA-N	272.731	4.355	0	40	CIAB	biogenic,in-vitro
Cc1cc2cc(CNC(=O)CC3CCCCC3)ccc2[nH]1	429816	OIKSUZPWWWYEFN-UHFFFAOYSA-N	284.403	4.063	0	40	CIAB	
CCCC(=O)O[C@@H](C)COc1ccccc1[C@@H](C)CC	1583931	ZOZYMOFKCJNTSN-KBPBESRZSA-N	278.392	4.311	0	40	CIAB	
O=C1O[C@@H](c2cccc(Cl)c2)Sc2ccccc21	2041702	XUNRQNKTWOPQOH-CQSZACIVSA-N	276.744	4.301	0	40	CIAB	
CCCOC(=O)c1cc(-c2ccccc2)nc2ccccc12	2078542	XMVYZYSRFLFCCS-UHFFFAOYSA-N	291.350	4.469	0	40	CIAB	
CCOC(=O)CCCC(=O)c1ccc(-c2ccccc2)cc1	2379004	IFALTPGIZYXFHN-UHFFFAOYSA-N	296.366	4.270	0	40	CIAB	
CC(C)[C@H](CC(=O)O)c1c[nH]c2ccc(Cl)cc12	5066383	SRMKZQFWLYEPNL-JTQLQIEISA-N	265.740	4.036	0	40	CIAB	
CCCCN1C(=O)S/C(=C/c2ccc(CC)cc2)C1=O	5867880	XCSVNJZLGWDNRY-SDNWHVSQSA-N	289.400	4.085	0	40	CIAB	
Cc1ccc(NC(=O)N[C@H](C)CCc2ccccc2)cc1	6300392	FZMFCATZRXMNHM-OAHLLOKOSA-N	282.387	4.138	0	40	CIAB	
CCOc1ccc(C(=O)O)cc1/C=N/c1cc(C)ccc1C	6963856	XPQCYTCSNNNNGD-YBFXNURJSA-N	297.354	4.151	0	40	CIAB	
Cc1ccc(C(=O)Nc2cccc(Br)c2)s1	7609621	SLKLHCJPUPXHPH-UHFFFAOYSA-N	296.189	4.071	0	40	CIAB	
CCOc1cc(CNC2CCCCC2)cc(Cl)c1OC	8253650	OAYRIPGDKLTJRE-UHFFFAOYSA-N	297.826	4.170	0	40	CIAB	
CCCCN(C)Cc1c(C)nc2ccc(CC)cc2c1O	8714068	BAGAPHDXZHWPNK-UHFFFAOYSA-N	286.419	4.043	0	40	CIAB	
Cc1ccccc1-c1nnc(S)n1-c1cccc(C)c1C	13534984	XJUAMELQKYYAAH-UHFFFAOYSA-N	295.411	4.148	0	40	CIAB	
CC[C@@H](NC(=O)Cc1cc(C)ccc1C)c1ccc(C)cc1	20108495	OSIVXZSELDOUAC-LJQANCHMSA-N	295.426	4.422	0	40	CIAB	
CCCOc1ccc(Oc2ccc(C(C)=O)cc2)cc1	20473940	CIRBJNUASTZVAC-UHFFFAOYSA-N	270.328	4.470	0	40	CIAB	
Cc1ccc(C)c(C(=O)N[C@@H](C)c2cc(C)ccc2C)c1	24959054	DDGQUEAYWCXBFO-INIZCTEOSA-N	281.399	4.411	0	40	CIAB	
O=C(O)CCCCOc1ccc2oc3ccccc3c2c1	36969733	AIVZPVAQDZJRQL-UHFFFAOYSA-N	284.311	4.220	0	40	CIAB	in-vitro
Cc1cccc(NC(=O)N2CC[C@H]3CCCC[C@H]3C2)c1C	40095337	HUZFZEJFKBBPAL-CVEARBPZSA-N	286.419	4.347	0	40	CIAB	
CCc1cccc(NC(=O)N(C)Cc2cccc(F)c2)c1	40098848	FMQJHBNWNSSPKQ-UHFFFAOYSA-N	286.350	4.052	0	40	CIAB	
Cc1noc(C)c1CSc1nnc(C2CCCCC2)o1	40159058	UOBTUNFKTSNQDO-UHFFFAOYSA-N	293.392	4.014	0	40	CIAB	
CCc1ccc([C@H]2NCc3ccccc3-n3cccc32)cc1	53133284	GSEBLWRBGMXPQH-HXUWFJFHSA-N	288.394	4.232	0	40	CIAB	
O=[S@@](Cc1ccccc1)Cc1c(Cl)cccc1Cl	58130937	ODWAGUXFGVPMEE-GOSISDBHSA-N	299.222	4.442	0	40	CIAB	
CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc2[nH]ccc2c1	72221729	ZWBPPULOWKDHKW-OAHLLOKOSA-N	286.375	4.240	0	40	CIAB	
Cc1cc(F)cc(NC(=O)c2cccc(Cl)c2)c1	80053744	SQBIMCBVTXODRK-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1cc(C)c(C(=O)c2ccccc2Cl)cc1C	86494068	HQLRRTJPUMWYCP-UHFFFAOYSA-N	258.748	4.496	0	40	CIAB	
O=C(Nc1ccccc1)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2	102855803	IGJKJJONCSSDIV-SCQRFTTHSA-N	289.806	4.203	0	40	CIAB	
Cc1cc(C)c([C@@H](C)NC(=O)NC2CCCCC2)cc1C	223506829	PGKKHUJKHXQGIF-OAHLLOKOSA-N	288.435	4.305	0	40	CIAB	
CC[C@@H](C(=O)O)N(CC)c1ccccc1Oc1ccccc1	225006608	DOGKVIZJWQJUDL-HNNXBMFYSA-N	299.370	4.168	0	40	CIAB	
Cc1cc(C)c(C(=O)NCc2ccccc2Cl)cc1C	225643453	AOLFHGFRYPDVNI-UHFFFAOYSA-N	287.790	4.195	0	40	CIAB	
Nc1cccc(C(=O)c2ccc3c(c2)oc2ccccc23)c1	226296986	DFYQTLHCXREYAQ-UHFFFAOYSA-N	287.318	4.399	0	40	CIAB	
COc1ccc(N(C(=O)c2ccco2)c2ccccc2)cc1	44226	JTRMNWHCAAJANG-UHFFFAOYSA-N	293.322	4.267	0	40	CIAB	
FC(F)Sc1ccc(NC2=NCCCCC2)cc1	510084	VOPNGNNIEQNNQN-UHFFFAOYSA-N	270.348	4.386	0	40	CIAB	
Cc1cc2n(n1)[C@@H](c1ccccc1F)Nc1c(C)cccc1-2	818098	LJTPJXZKOODCGV-SFHVURJKSA-N	293.345	4.278	0	40	CIAB	
CN(C)CCCOc1ccc(/C=C/c2ccccc2)cc1	1692237	PCKSDEVYKAXSRH-MDZDMXLPSA-N	281.399	4.188	0	40	CIAB	
COC(=O)/C=C(/C)Oc1cc(Cl)c(Cl)cc1Cl	1762128	JDWNWLAMNDFEMK-UTCJRWHESA-N	295.549	4.102	0	40	CIAB	
CCCCN(CCCC)C(=O)c1ccc(OCC)cc1	2736429	JOEPFMPYISEZDN-UHFFFAOYSA-N	277.408	4.128	0	40	CIAB	
Cc1cc(C)n(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)n1	4156266	UYNMYNHYMVEPNN-DHZHZOJOSA-N	282.387	4.151	0	40	CIAB	
C[C@@H](C(=O)c1cn(C)c2ccccc12)c1ccccc1	4608329	VEIITQLYGRUVNH-CYBMUJFWSA-N	263.340	4.165	0	40	CIAB	
COc1ccc2c(c1)[C@]1(c3ccccc3)c3ccccc3[C@H]21	4792365	QLGDCRRXHDSRQI-RTWAWAEBSA-N	284.358	4.489	0	40	CIAB	
O=C(c1ccc(-c2ccc(Cl)cc2)[nH]1)C(F)(F)F	4893003	MLQWJBIIACFILC-UHFFFAOYSA-N	273.641	4.080	0	40	CIAB	
C[C@@H]1CC2=C(C[C@@]1(C)[C@]1(C)NCCO1)C(C)(C)CCC2	5515778	FQJQKNKQNJSHCA-FSPWUOQZSA-N	277.452	4.265	0	40	CIAB	biogenic
Cc1ccc2c(C(=O)[C@H](C)N3CCCC[C@@H]3C)c(C)[nH]c2c1	5563029	RDMLYOKFAHPRQE-ZFWWWQNUSA-N	298.430	4.230	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)c(F)c1	7265133	LVJDDKNNLJTDMM-UHFFFAOYSA-N	297.251	4.405	0	40	CIAB	
Cc1ccc([C@@H](NC(=O)C2CCCC2)c2ccccc2)cc1	7686077	ATVJLEJOFZSEFX-IBGZPJMESA-N	293.410	4.391	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2cc(C)cc(C)c2)cc1	10372459	DOFFAMCHDSPLCW-UHFFFAOYSA-N	267.372	4.183	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)c(C)c1	13710190	GNKITJSGJDRPCE-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
CCC[C@@H](C(=O)Nc1cc(F)ccc1F)c1ccccc1	15004692	NJFBEWNIXUMFSL-CQSZACIVSA-N	289.325	4.487	0	40	CIAB	
CC(=O)N1c2ccccc2S[C@@]1(C)c1ccccc1	39209543	VBQVRYFKIAUGJF-INIZCTEOSA-N	269.369	4.018	0	40	CIAB	
O=C(/C=C/c1cccc(Cl)c1Cl)Nc1ccccn1	40043311	QEZFZWPJRGYACC-BQYQJAHWSA-N	293.153	4.040	0	40	CIAB	
CSc1ccc(Cl)c(C(=O)N2CCCCCC2)c1	40159844	LAYYLRSVYBHCRX-UHFFFAOYSA-N	283.824	4.078	0	40	CIAB	
Cc1ccc(O)c([C@H](CCNC(C)C)c2ccccc2)c1	67665433	CPLYUIYTJCFQJD-QGZVFWFLSA-N	283.415	4.221	0	40	CIAB	endogenous,world
CC1(C)CCN(C(=O)c2ccccc2)c2ccccc21	96100827	DKGAUJMNJLSKOB-UHFFFAOYSA-N	265.356	4.015	0	40	CIAB	
Fc1ccc(Oc2ccc(-c3cc[nH]n3)cc2)c(F)c1	102857228	HGZJSEMXMRLQHS-UHFFFAOYSA-N	272.254	4.147	0	40	CIAB	
Clc1ccc(CCCCI)cc1	148890840	PMQULTRTFUAAFZ-UHFFFAOYSA-N	294.563	4.098	0	40	CIAB	
COc1ccc(C(=O)C[C@H](C)CC(C)(C)C)c(OC)c1	165427785	IJPGYFJXQUNGAM-LBPRGKRZSA-N	278.392	4.349	0	40	CIAB	
c1ccc([C@@H]2N[C@H]3CCCC[C@@H]3Nc3ccccc32)cc1	255189594	QYIKVXFZSNMBBZ-FHWLQOOXSA-N	278.399	4.102	0	40	CIAB	
CCCCSc1nnc(-c2ccccc2)n1CCC	409097178	HTLGTNIUEZABEL-UHFFFAOYSA-N	275.421	4.247	0	40	CIAB	
Cc1cc(NC(=O)CSc2ccccc2)ccc1Cl	244291	QUERUSBVQLFYFL-UHFFFAOYSA-N	291.803	4.379	0	40	CIAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)Nc1ccccc1Cl	400204	SRANOLNGPMVGMI-GHMZBOCLSA-N	266.772	4.135	0	40	CIAB	
O=C(CSc1ccccc1)Nc1cccc(Cl)c1	561728	OTOSJZUVCFFPHN-UHFFFAOYSA-N	277.776	4.071	0	40	CIAB	
CCCCCC[C@@H]1OC[C@]2(CO)[C@@H](C)C=C(C)[C@H]1[C@@H]2C	2139372	AUOVKGKQXRJJTJ-KFGODFMUSA-N	280.452	4.183	0	40	CIAB	biogenic
CCC(=O)Nc1nc(-c2cccc3ccccc23)cs1	3108177	YHXXHQCAEOAOCG-UHFFFAOYSA-N	282.368	4.312	0	40	CIAB	
Cc1cc(NC(=O)CC2CCCC2)ccc1Br	3562194	PTOKVGJFQPCZPI-UHFFFAOYSA-N	296.208	4.276	0	40	CIAB	
COc1ccc(CNc2ccc(F)cc2)cc1Cl	4739733	SXXJZUAMCWNUEG-UHFFFAOYSA-N	265.715	4.100	0	40	CIAB	
CC(C)(C)c1ccc(-c2noc(-c3ccccc3N)n2)cc1	8701889	KRDZQDGONACFIW-UHFFFAOYSA-N	293.370	4.283	0	40	CIAB	
O=C(Nc1nccs1)c1sccc1-c1ccccc1	8745556	PGEGWJVITKLGIO-UHFFFAOYSA-N	286.381	4.124	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)o1	9337623	UEECACNYYAGIAK-UHFFFAOYSA-N	283.299	4.155	0	40	CIAB	
Clc1ccc(CN/N=C/C=C/c2ccccc2)cc1	10118855	QMGKNXKBTKNPOY-ZTKKEOLVSA-N	270.763	4.129	0	40	CIAB	
O=c1c2ccccc2[nH]c(=S)n1CCCC1CCCC1	12545964	PPVZXWVUBFKPGW-UHFFFAOYSA-N	288.416	4.029	0	40	CIAB	
CCCCc1ccc(NC(=S)NC(C)(C)C)cc1	13820516	NWYZXRYFDPRUDB-UHFFFAOYSA-N	264.438	4.114	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)CSc1ccccc1	20467914	GSIMFHYMFRFTDA-UHFFFAOYSA-N	279.449	4.110	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1ccc(-n2cccn2)cc1	27917679	MXKMPSMMIIOLFH-AWEZNQCLSA-N	285.391	4.027	0	40	CIAB	
Cc1ccc(C(=O)c2cccc(Br)c2)c(C)c1	36940959	ZKMPDFRXBURZFU-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
CC[C@H](C)c1ccc(Nc2ncccc2C(=O)O)cc1	41107503	AFHLJGNCSPRTPU-NSHDSACASA-N	270.332	4.037	0	40	CIAB	
CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(C)cc1	44902402	OZLCVPXTLDTKJW-GOSISDBHSA-N	297.398	4.408	0	40	CIAB	
Cc1ccc([C@@H]2CC(=O)[C@@H](C)[C@H](c3ccc(C)cc3)N2)cc1	57218380	CIIGQBBCLUPVRT-MOXGXCLJSA-N	293.410	4.284	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)c1cccc(Cl)c1	59239774	QAGHPGPRRIBVJJ-UHFFFAOYSA-N	267.800	4.285	0	40	CIAB	
Cc1cc(Nc2ccccc2C(=O)O)c2cc(F)ccc2n1	78401630	ZJECQCBHPPYLQB-UHFFFAOYSA-N	296.301	4.124	0	40	CIAB	
COc1cccc(C(=O)c2ccc(OC(C)(C)C)cc2)c1	95916086	YZYDMAOREYDWKK-UHFFFAOYSA-N	284.355	4.104	0	40	CIAB	
CCOc1ccc([C@@H]2COc3ccccc3N2)cc1Cl	96531142	YHKGRKGZSAGSRB-AWEZNQCLSA-N	289.762	4.284	0	40	CIAB	
CC[C@H](NC(=S)Nc1cccnc1)c1ccc(C)cc1C	225717399	GXDVXCGGFCVHKT-INIZCTEOSA-N	299.443	4.136	0	40	CIAB	
CCC(CC)C(=O)c1ccc(Br)c(F)c1	229218262	SYKWHAKQALQXOH-UHFFFAOYSA-N	273.145	4.207	0	40	CIAB	
Cc1ccc(C(=O)C(Cl)(Cl)Cl)c(Cl)c1	306924052	HYKZDNUSFLKOOX-UHFFFAOYSA-N	271.958	4.201	0	40	CIAB	
CC[C@@H](C)C(=O)c1ccc(OC(F)(F)C(F)F)cc1	575361126	RHBJQECBNKLFFP-MRVPVSSYSA-N	278.245	4.152	0	40	CIAB	
c1ccc(-c2ccc(-c3cnc4n3CCC4)cc2)cc1	491416	MZBUONWFMZWDRW-UHFFFAOYSA-N	260.340	4.163	0	40	CIAB	
c1cc(-c2cnc3ccccc3n2)cc(-n2cccc2)c1	1399365	CGKPHUMVJHORTH-UHFFFAOYSA-N	271.323	4.088	0	40	CIAB	
Cc1ccc(C(=O)CCc2cccc(F)c2)c(C)c1	2517337	QWEYLXFYSNRPJR-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
CC[C@H](O)C[C@H](Nc1ccccc1)c1ccccc1	3157164	KQDPOHGTBMIAQB-IRXDYDNUSA-N	255.361	4.001	0	40	CIAB	
CC(C)C[C@H]1C[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C	3995543	SAYNSLVBCCNEBK-BJJXKVORSA-N	260.377	4.350	0	40	CIAB	
CC(C)(C)c1ccc([C@H](O)c2cccc(F)c2)cc1	4242252	OBDGMXGLYZEIRU-INIZCTEOSA-N	258.336	4.205	0	40	CIAB	
Cn1c2ccccc2c2ccc(/C=C/c3cccc[n+]3C)cc21	4933044	NKXFXTUZHIVKGD-UHFFFAOYSA-N	299.397	4.326	0	40	CIAB	
Cc1cc2nc(Oc3ccc(F)cc3)c3ccccc3n2n1	7737834	KTSGTWQJCZQFEN-UHFFFAOYSA-N	293.301	4.122	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1C	12882414	WTKDZEZDUYGBJP-UHFFFAOYSA-N	265.356	4.044	0	40	CIAB	
CC[C@@H](C)c1ccccc1NC(=O)CN1CCCC[C@@H]1C	12984366	OBVNVHPGQBFZSE-CABCVRRESA-N	288.435	4.013	0	40	CIAB	
CCc1cccc(CC)c1NC(=S)NC1CCCCC1	13789057	XZGCSNPSKFQPJA-UHFFFAOYSA-N	290.476	4.431	0	40	CIAB	
C[C@H](Sc1nc(O)c2ccccc2n1)c1ccccc1	17002562	AXAWQSVIYXGKQL-NSHDSACASA-N	282.368	4.189	0	40	CIAB	
CCNCc1ccc(-c2cccc(Cl)c2Cl)o1	20158524	NCMRXXXOQPRZDX-UHFFFAOYSA-N	270.159	4.363	0	40	CIAB	
c1ccc(-c2cc3c(c(-c4ccccn4)n2)CCC3)cc1	26897336	IETPVPKCFASXRR-UHFFFAOYSA-N	272.351	4.299	0	40	CIAB	
C[C@H](c1cccs1)N(C)C(=O)c1cccc2ncccc12	32903540	SBKBTWFTIMLDIQ-GFCCVEGCSA-N	296.395	4.130	0	40	CIAB	
Nc1cc(C(=O)O)ccc1Nc1ccc(Cl)cc1Cl	37930311	VBRINKXSSZUDGE-UHFFFAOYSA-N	297.141	4.017	0	40	CIAB	
CCC(=O)Nc1cc(NC2CCCCC2)c(N)cc1Cl	45891772	USPZTQPIGJWBSC-UHFFFAOYSA-N	295.814	4.015	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc(F)cc2F)c(F)c1	51354099	AEELSCHUSMIUJK-UHFFFAOYSA-N	280.249	4.056	0	40	CIAB	
Cc1ccccc1C[S@](=O)Cc1ccc(Cl)cc1	58131039	XXGMCRSJHJXGPZ-SFHVURJKSA-N	278.804	4.097	0	40	CIAB	
Cc1ccc(C)c(NC(=O)Cc2cccc(Cl)c2)c1	67785351	IUUYYOJRKWWKFY-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
Cc1ccc(-c2nc3cc(Cl)cnc3o2)cc1C	74328607	NRUCCTKXQVTBIZ-UHFFFAOYSA-N	258.708	4.160	0	40	CIAB	
CCc1ccc(-c2nc3cc(Cl)cnc3o2)cc1	78406948	CQMHRDXOMHZKMX-UHFFFAOYSA-N	258.708	4.106	0	40	CIAB	
Fc1ccc(CNc2ccc(Br)c(F)c2)cc1	80053710	IAMQDRBOAWZMKG-UHFFFAOYSA-N	298.130	4.339	0	40	CIAB	
CN(C)c1ccc(C(=O)c2c(Cl)cccc2Cl)cc1	95916778	QTTHBHZJWXCKTD-UHFFFAOYSA-N	294.181	4.290	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(C)cc1)c1ccc(OC)c(C)c1	224774478	FKEARHWZERNGLC-KRWDZBQOSA-N	297.398	4.193	0	40	CIAB	
CC(N=Nc1ccc([N+](=O)[O-])cc1)=NNc1ccccc1	257351466	FHIGZTOTTOEVNT-UHFFFAOYSA-N	283.291	4.124	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1cc(F)cc(OC)c1	394703229	BUJNBCIZIRLTNO-NSHDSACASA-N	252.329	4.233	0	40	CIAB	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C](O)CC[C@@]43C)[C@@H]1CCC2=O	1560411634	WVSZJGSLOVEFCT-QAGGRKNESA-N	287.423	4.423	0	40	CIAB	
Clc1ccc(NCc2cccnc2)c(Cl)c1	139361	HNQDMSRGKGZQMN-UHFFFAOYSA-N	253.132	4.001	0	40	CIAB	
CCN(CC)Cc1ccc(NC(=O)c2ccc(C)cc2)cc1	568245	PRJYIUVDMSKORR-UHFFFAOYSA-N	296.414	4.089	0	40	CIAB	
C[C@@H](Oc1ccc(-c2ccccc2)c(F)c1)c1cc[nH]n1	1392780	UBAFDXPVXZRZDX-GFCCVEGCSA-N	282.318	4.356	0	40	CIAB	
Cc1ccccc1[C@H](c1ccccc1Cl)N(C)C	1664075	JTLHNSDTEDZNRQ-MRXNPFEDSA-N	259.780	4.299	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1cccc(Cl)c1	2378915	UEEFJIXVTZMXSX-UHFFFAOYSA-N	296.794	4.426	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2ccc3ncsc3c2)c1	2630651	JTMQNQKZHNOYBN-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
Cc1ccc(-c2nc(NC[C@@H]3CCCO3)sc2C)cc1	3362474	BPTFRMFTHDKTLU-AWEZNQCLSA-N	288.416	4.018	0	40	CIAB	
CCc1ccccc1NC(=O)c1c(F)cccc1Cl	3557639	IMJWSSCOKZJQSD-UHFFFAOYSA-N	277.726	4.294	0	40	CIAB	
C[C@H](Sc1nc2ccccc2[nH]1)c1ccccc1	4113101	CKZYMJHZEACSTO-NSHDSACASA-N	254.358	4.416	0	40	CIAB	
CCCCC1CCC(c2ccc(C(N)=O)cc2)CC1	4833077	UUVTUGGGMMWNSM-UHFFFAOYSA-N	259.393	4.250	0	40	CIAB	aggregator
CCCCCCc1ccc(/C=C\C(OC)OC)cc1	17303479	JOGSEXPLVUGVOJ-YPKPFQOOSA-N	262.393	4.442	0	40	CIAB	
C[C@H](NC(=O)CCc1ccccc1Cl)c1ccccc1	21329445	KOJHUPYKXZBOOZ-ZDUSSCGKSA-N	287.790	4.150	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)c2cc3ccccc3o2)cc1	36623305	BBDWELUATLMBRL-CYBMUJFWSA-N	293.366	4.486	0	40	CIAB	
O=C(Cc1ccccc1)c1cc(Br)ccc1F	38127036	PQIYFNJEGJMPAV-UHFFFAOYSA-N	293.135	4.014	0	40	CIAB	
C[C@H](NC(=O)CCc1ccc([C@H]2C[C@H]2C)o1)c1ccccc1	40012144	QWTFOKINFNBNHL-KEYYUXOJSA-N	297.398	4.213	0	40	CIAB	
CC(C)CCC[C@H](C)NC(=O)c1ccc2c(ccn2C)c1	40313143	BVCUKBBBWFKHCK-AWEZNQCLSA-N	286.419	4.123	0	40	CIAB	biogenic
Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)CCC(C)C	48506763	MYTNOLZXKMHPBX-AWEZNQCLSA-N	277.408	4.154	0	40	CIAB	
CCCCN(C)C1c2ccccc2-c2ccccc21	57406158	ABHAGKGIFYJAPQ-UHFFFAOYSA-N	251.373	4.488	0	40	CIAB	
COc1ccc(NC(=O)c2ccc(-c3ccco3)o2)c(C)c1	72259978	NUWFXKYMVAYZBI-UHFFFAOYSA-N	297.310	4.109	0	40	CIAB	
CCCC1CCC(NC(=O)Nc2ccccc2OC)CC1	72273070	MHNWDILDIAIPQK-UHFFFAOYSA-N	290.407	4.176	0	40	CIAB	
Cc1nc(C(=O)Nc2cccc3[nH]ccc23)c(C(C)C)s1	72402631	RJHNOWJCRHSSOR-UHFFFAOYSA-N	299.399	4.309	0	40	CIAB	
FC(F)Oc1cc(C(F)(F)F)ccc1Br	95215744	BSRSUBVCEBLPAX-UHFFFAOYSA-N	291.013	4.069	0	40	CIAB	in-vitro
C=CCNc1ncnc2scc(-c3cccs3)c12	106108091	OYCCUIQYLGBJMR-UHFFFAOYSA-N	273.386	4.018	0	40	CIAB	
O=C(c1cccc(OCc2ccccc2)c1)C1CCC1	142322384	RCHCHZIHOHKORJ-UHFFFAOYSA-N	266.340	4.248	0	40	CIAB	
CC1=CC(C)(C)Nc2cc(C(F)(F)F)c(F)cc21	199801687	KXDDZNWNIFODJI-UHFFFAOYSA-N	259.246	4.452	0	40	CIAB	
Clc1nc2c(Cl)cc(Br)cc2s1	200206773	ZDLQSDKJEMGTPZ-UHFFFAOYSA-N	282.977	4.366	0	40	CIAB	
CC(C)C[C@@H](N)C1(c2ccccc2Cl)CCC1	1772715058	WXOCLKCIOPRIGG-CQSZACIVSA-N	251.801	4.135	0	40	CIAB	
CC1=CC[C@@H]2C[C@H]1[C@@H](c1ccc(O)cc1)OC2(C)C	210379	BBZPJHFECDCNGT-FVQBIDKESA-N	258.361	4.215	0	40	CIAB	biogenic
COc1cccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1	290301	SDDWVSNQYLQMNN-UHFFFAOYSA-N	296.153	4.254	0	40	CIAB	
CCc1ccc(NC(=O)CCCc2ccc(OC)cc2)cc1	361036	OHMGBGXLUDDSMG-UHFFFAOYSA-N	297.398	4.219	0	40	CIAB	
CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1	839479	XJXVGGUMZPQFHT-UHFFFAOYSA-N	286.718	4.107	0	40	CIAB	
Cc1ccc2nc(NC(=O)OCc3ccccc3)sc2c1	1573765	DNJRUNGOVXOZGY-UHFFFAOYSA-N	298.367	4.353	0	40	CIAB	
c1ccc([C@H](NC2=NCCCCCC2)c2ccco2)cc1	1748926	WXTOVHCZRIAZPX-SFHVURJKSA-N	282.387	4.321	0	40	CIAB	
COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccccc1	3157321	CMYNZVGOWSTXMG-UHFFFAOYSA-N	296.153	4.254	0	40	CIAB	
CC1(C)C(=O)OC2=C(CCCC2)[C@H]1c1ccccc1	3850138	UNEWNGKKBJJHQV-OAHLLOKOSA-N	256.345	4.181	0	40	CIAB	biogenic
CCN(CC)CCSc1nc2cc(C)ccc2cc1C	4929941	FNYPUHMDEPUNPI-UHFFFAOYSA-N	288.460	4.286	0	40	CIAB	
CCn1c(CNC(=O)C2CCCCC2)cc2cc(C)ccc21	4973489	GUDCKTFQQPEGEE-UHFFFAOYSA-N	298.430	4.166	0	40	CIAB	
C[C@H](NC(=O)c1ccccc1F)c1cccc2ccccc12	5515685	CHTBEANQNSQQGK-ZDUSSCGKSA-N	293.341	4.470	0	40	CIAB	
Cc1nc(-c2ccccc2)sc1-c1cn2ccccc2n1	6412618	ZFOXMRFSDPGBFI-UHFFFAOYSA-N	291.379	4.433	0	40	CIAB	
Fc1ccccc1NC(=S)NC1CCCCCCC1	7571753	FAMFWPBNLGCKPQ-UHFFFAOYSA-N	280.412	4.225	0	40	CIAB	
Cc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1	7652066	DQSRXHWFZRQSIH-UHFFFAOYSA-N	279.261	4.266	0	40	CIAB	
COc1ccc(C)cc1CSc1ncnc2ccccc12	7819416	GKRRQSIYHWJIAL-UHFFFAOYSA-N	296.395	4.239	0	40	CIAB	
O=C(NC1CC1)c1ccc(-c2ccc(Cl)cc2Cl)o1	7952872	QUKCEEMSQDJPDI-UHFFFAOYSA-N	296.153	4.146	0	40	CIAB	
CCc1ccc(-c2cn3nc(CC(C)C)sc3n2)cc1	7995005	MAMMHXBCCGZRFC-UHFFFAOYSA-N	285.416	4.219	0	40	CIAB	
COc1ccccc1CNc1cc(Cl)ccc1C	8728749	OBTKBVOXMIYEIH-UHFFFAOYSA-N	261.752	4.269	0	40	CIAB	
COc1ccccc1CSc1nnc(-c2ccccc2)o1	9336309	VUNQQVREFICWGB-UHFFFAOYSA-N	298.367	4.038	0	40	CIAB	
Cc1cc2n(n1)[C@@H](c1sccc1C)Nc1ccccc1-2	13123879	WOKZRZDPQCJVNH-INIZCTEOSA-N	281.384	4.201	0	40	CIAB	
Cc1cccc(Oc2ccc(Br)cc2N)c1	14630998	VUXVAXWDKRDMMX-UHFFFAOYSA-N	278.149	4.132	0	40	CIAB	
Cc1ccc(SCC(=O)NC[C@H](C)c2ccccc2)cc1	15402734	XUHVVQKYLGNBSL-HNNXBMFYSA-N	299.439	4.007	0	40	CIAB	
O=C(c1ccc2c(c1)CCCC2)N1CCCc2ccccc21	17334804	ZMYPEOMODGTEQS-UHFFFAOYSA-N	291.394	4.158	0	40	CIAB	
O=C(c1cccc2c3c([nH]c12)CCCC3)N1CCCCCC1	24745698	VTZNUUPJGIFOKK-UHFFFAOYSA-N	296.414	4.063	0	40	CIAB	
O=C(Nc1ccc(-c2ccccc2)cc1Cl)C1CC1	31982445	CAWSVMOLGZSQPL-UHFFFAOYSA-N	271.747	4.356	0	40	CIAB	
Brc1ccc(Cc2cccs2)cc1	34936269	GGYCIKURJBHUER-UHFFFAOYSA-N	253.164	4.101	0	40	CIAB	in-vitro
Cc1ccc(CCC(=O)c2ccc(Cl)cc2)cc1	43212035	BEADJHXZXINEIF-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
FC(F)(F)c1cc(Cl)ccc1-c1ccncc1	47212493	AEJRZRDZWYMZNE-UHFFFAOYSA-N	257.642	4.421	0	40	CIAB	
O=C(O)[C@@H]1C[C@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1	70452886	PMXLSEHASFMNPM-RKDXNWHRSA-N	297.137	4.442	0	40	CIAB	
CCCC1CCC(NC(=O)Nc2ccc(F)cc2F)CC1	72273071	MIGZOSYDIGIDOJ-UHFFFAOYSA-N	296.361	4.445	0	40	CIAB	
CC(C)C[C@H]1SCC(O)=Nc2c1cnn2C1CCCC1	79502021	WKDJJVSSQSIOEV-CYBMUJFWSA-N	293.436	4.420	0	40	CIAB	
Fc1ccc(CN2CCC(c3cccs3)CC2)cc1	85473462	VOPXMOXKPVKPIM-UHFFFAOYSA-N	275.392	4.267	0	40	CIAB	
Clc1ccc(NCC2=Cc3ccccc3OC2)cc1	89857859	YRLRRPDLEYCKNZ-UHFFFAOYSA-N	271.747	4.228	0	40	CIAB	
CC[C@@H](NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(C)cc1	104660904	GHYQIORFVDNWTG-LEUOFYLZSA-N	285.431	4.389	0	40	CIAB	
C[Si](C)(C)CCOCn1c(Cl)nc2ccccc21	202937328	MTBFHRDRUBNDLV-UHFFFAOYSA-N	282.847	4.002	0	40	CIAB	in-vitro
CCC(C)(C)NC(=O)[C@@H](C)Oc1cc(C)ccc1C(C)C	224142477	HLZMHDCZMUKFMC-CQSZACIVSA-N	291.435	4.191	0	40	CIAB	
Cc1ccc(CC(=O)NC(C)(C)CC(C)(C)C)c(C)c1	225107166	SMERJBWBYDHIFK-UHFFFAOYSA-N	275.436	4.177	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1ccc(OCC)c(C)c1	225116144	USIDLAFTGFQTJZ-HNNXBMFYSA-N	291.435	4.340	0	40	CIAB	
Cc1cc(Br)ccc1C(=O)CC(C)(C)C	308821225	YNASAXHCBMKXCL-UHFFFAOYSA-N	269.182	4.376	0	40	CIAB	
CCCC[C@@H](CC)C(=O)c1ccc(C(=O)OCC)s1	575361887	QFZQRWGOOQFZLZ-LLVKDONJSA-N	282.405	4.324	0	40	CIAB	
O=C(c1ccc(Cl)cc1)N1CC[C@H](c2ccsc2)C1	670832257	JUZVDNVYCGKEJS-LBPRGKRZSA-N	291.803	4.031	0	40	CIAB	
COc1ccc(C(C)(C)c2ccc(OC)cc2)cc1	261861	OJYIBEYSBXIQOP-UHFFFAOYSA-N	256.345	4.030	0	40	CIAB	
COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1	335531	XRQZFYVRXBAWGZ-UHFFFAOYSA-N	269.344	4.071	0	40	CIAB	
Cc1cccc(C(=O)c2ccc(CN3CCCCC3)cc2)c1	2514491	HLLSOTIBJWIBSA-UHFFFAOYSA-N	293.410	4.212	0	40	CIAB	
Cc1cc(C)cc(CCC(=O)c2cc(F)cc(F)c2)c1	2517725	WCHSPWXKLWYALB-UHFFFAOYSA-N	274.310	4.397	0	40	CIAB	
CCc1cccc(C)c1NC(=O)CSc1ccccc1	2644510	LMCZQZCDVCZKTL-UHFFFAOYSA-N	285.412	4.288	0	40	CIAB	
Clc1ccccc1-c1nnc(-c2cccs2)o1	3104328	SNIYFPVGPMBNQK-UHFFFAOYSA-N	262.721	4.119	0	40	CIAB	
CCC[C@@H](C)NC(=O)c1cccc(Oc2ccccc2)c1	3256567	BQZVQJPPWQAKCX-CQSZACIVSA-N	283.371	4.397	0	40	CIAB	
Cc1cccc(C(=O)N[C@H](C)CCc2ccccc2)c1C	6085088	GAZLPNVISVBKOA-OAHLLOKOSA-N	281.399	4.055	0	40	CIAB	
Cc1ccc([C@H](NC(=O)C2CCCC2)c2ccccc2)cc1	7686073	ATVJLEJOFZSEFX-LJQANCHMSA-N	293.410	4.391	0	40	CIAB	
Cc1cccc(Nc2ccccc2C(=O)N2CCCC2)c1C	11639860	URZHTSLBOAPHSV-UHFFFAOYSA-N	294.398	4.283	0	40	CIAB	
Clc1ccc2nc(CSCc3ccccc3)cn2c1	12523647	LURIBFAGFFWGCY-UHFFFAOYSA-N	288.803	4.421	0	40	CIAB	
c1ccc(-c2[nH]c3ccccc3c2-c2ncc[nH]2)cc1	12601516	RAQURRRTCMCYPW-UHFFFAOYSA-N	259.312	4.225	0	40	CIAB	
CCOc1cccc(NC(=O)/C=C/c2ccc(C)cc2)c1	13670205	UUTRBTZYZCSPQM-VAWYXSNFSA-N	281.355	4.046	0	40	CIAB	
CCOCCOc1ccccc1CNc1ccc(C)c(C)c1	19738507	ATHBVKUBJYWOTA-UHFFFAOYSA-N	299.414	4.331	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1ccc(Cl)c(N)c1	19881556	SIXFAXUTLJLLFS-SNVBAGLBSA-N	268.788	4.077	0	40	CIAB	
Cc1ccc(S[C@@H](C)C(=O)N(C)C2CCCCC2)cc1	20048513	QYLHSKXAGSQZKE-AWEZNQCLSA-N	291.460	4.267	0	40	CIAB	
CCN(CC)CCOc1c(Cl)cc(C)cc1Cl	22064930	FZBSZDYKQKHUAO-UHFFFAOYSA-N	276.207	4.022	0	40	CIAB	
C[C@H](Sc1ccccc1)C(=O)NC1CCCCCCC1	31866510	QUDSJNJYDLDXBD-AWEZNQCLSA-N	291.460	4.396	0	40	CIAB	
CCOC(=O)COc1ccc(Cl)cc1C1CCCCC1	37406264	BATUGUAQMCPQJW-UHFFFAOYSA-N	296.794	4.330	0	40	CIAB	
N[C@H](Cc1ccc(Cl)cc1Cl)c1ccc(F)cc1	37533910	HGFULFVZTZODTI-CQSZACIVSA-N	284.161	4.375	0	40	CIAB	in-vitro
Cc1cc(Cl)ccc1NC(=O)N(CC(C)C)C1CC1	43172437	PIDUGYDIFRPXJU-UHFFFAOYSA-N	280.799	4.301	0	40	CIAB	
Cc1ccccc1CSc1cc(C(C)C)ncn1	49026062	NAYKNMTWLDTEID-UHFFFAOYSA-N	258.390	4.201	0	40	CIAB	
Cc1c(-c2csc(-c3cnccn3)n2)oc2ccccc12	58003319	XUVKNZZTUHIBFK-UHFFFAOYSA-N	293.351	4.322	0	40	CIAB	
CCCCc1ccc(NC(=O)[C@@H]2C[C@@H]2c2cccnc2)cc1	58144762	CQMHRXNSZNJXJI-QZTJIDSGSA-N	294.398	4.166	0	40	CIAB	
Ic1ccc(C2CCCCC2)cc1	59019991	SXHDBSAHBVKKOF-UHFFFAOYSA-N	286.156	4.339	0	40	CIAB	
Fc1ccc(-c2cccc(Br)c2)cc1F	84171550	RIBFSBZBCVYQBK-UHFFFAOYSA-N	269.088	4.394	0	40	CIAB	
C[C@H](Nc1cccc(-c2nccs2)c1)C1CCOCC1	97232064	ULBLAAWAQOKNNF-LBPRGKRZSA-N	288.416	4.037	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1ccc(F)cc1C	157711861	UHPWTYYMNSBPST-UHFFFAOYSA-N	271.335	4.257	0	40	CIAB	
CCCC(CCC)C(=O)c1ccc(OC)c(F)c1	211894871	PPJMKIFLZPNSRE-UHFFFAOYSA-N	252.329	4.233	0	40	CIAB	
Cc1cccc(Nc2ccc(N)cc2C(=O)OC(C)C)c1C	225463893	VNRPSLCIVWJQPJ-UHFFFAOYSA-N	298.386	4.194	0	40	CIAB	
CC(C)C[C@H](NC(=S)Nc1cccnc1)c1ccccc1	225496225	UHIPMBQMPTZPMA-INIZCTEOSA-N	299.443	4.155	0	40	CIAB	
CCCc1ccc(-c2ccc(C(=O)COC(C)=O)cc2)cc1	575359165	WAYWTSXFQMPQBV-UHFFFAOYSA-N	296.366	4.052	0	40	CIAB	
CC(=O)c1sc2nc(-c3ccc(C)cc3)ccc2c1N	521735	HBYQJRMBUGXSNB-UHFFFAOYSA-N	282.368	4.057	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1	563865	VSOBSXKXFPLTNC-FPYGCLRLSA-N	293.700	4.270	0	40	CIAB	
CC(C)Cc1nc2ccccc2n1Cc1ccc(F)cc1	572586	CZTHSRASRREMDS-UHFFFAOYSA-N	282.362	4.422	0	40	CIAB	
CCOC(=O)[C@H](c1ccccc1)[C@H](C)c1ccccc1	1632662	MPHDMYFGULPVHB-PBHICJAKSA-N	268.356	4.137	0	40	CIAB	
CCOC(=O)CCCCC(=O)c1ccc2ccccc2c1	2378950	HPJCFXYKFWZSMT-UHFFFAOYSA-N	284.355	4.146	0	40	CIAB	
O=C(Cc1ccccc1)c1cccc(C(F)(F)F)c1	2392953	FNTASBHDUYDOEH-UHFFFAOYSA-N	264.246	4.131	0	40	CIAB	
CC(=O)c1cccc(NC(=S)Nc2c(C)cccc2C)c1	3313818	XKGYTNYDEUDCQG-UHFFFAOYSA-N	298.411	4.315	0	40	CIAB	
O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCCC1	3479178	FMFUNCOOOWOBRF-UHFFFAOYSA-N	295.382	4.394	0	40	CIAB	
CC[C@H](C(=O)Nc1ccc(C)cc1)c1ccc(C)cc1	3846372	NAAKOXFMFLWFRG-KRWDZBQOSA-N	267.372	4.436	0	40	CIAB	biogenic
Cc1ccc(-c2cc(NC(=O)c3ccccc3F)on2)cc1	5452209	AAWXGRPHERKJFZ-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
CC[C@H](C(=O)Nc1ccc2c(c1)CCC2)c1ccccc1	5611287	XHGIBKXQWYMFAL-SFHVURJKSA-N	279.383	4.308	0	40	CIAB	
CC(C)CCCCCCOC(=O)c1ccccc1C(=O)O	5758369	RNCMBSSLYOAVRT-UHFFFAOYSA-N	292.375	4.148	0	40	CIAB	biogenic,in-vitro
Oc1ccc(CSCc2ccccc2)c2cccnc12	5947166	GHNVKSGWECASHF-UHFFFAOYSA-N	281.380	4.374	0	40	CIAB	
CCCC(=O)Nc1ccccc1Oc1ccccc1	6039287	VMVGOQZVPFCESJ-UHFFFAOYSA-N	255.317	4.218	0	40	CIAB	
Cc1ccc2nc(C)cc(C(=O)Nc3ccccc3C)c2c1	6879663	MWBLXIVNXIRKDH-UHFFFAOYSA-N	290.366	4.412	0	40	CIAB	
CCOc1ccccc1CNc1ccccc1Cl	6965317	OZSIZUVTNMOJPS-UHFFFAOYSA-N	261.752	4.351	0	40	CIAB	
Cc1ccccc1CC(=O)Nc1cccc(C(F)(F)F)c1	7401059	PLBVZYRFFIHGFI-UHFFFAOYSA-N	293.288	4.195	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2cccc(OC(C)C)c2)cc1	10434094	NBCHDZPTLWXPBS-UHFFFAOYSA-N	297.398	4.354	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](c2ccccc2)c2cccs2)o1	12685580	NPWCKJFLTFTGFS-MRXNPFEDSA-N	297.379	4.169	0	40	CIAB	
CSC(=S)c1nc2ccccc2nc1-c1ccccc1	16248607	XTICTHTVIVPRNR-UHFFFAOYSA-N	296.420	4.335	0	40	CIAB	
CCOC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1	20131185	RPKWVYLDSDGNPL-UHFFFAOYSA-N	292.419	4.342	0	40	CIAB	
CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)O)c2C1	20255055	CSIGYJLDIGJVPF-LBPRGKRZSA-N	297.398	4.474	0	40	CIAB	
Nc1cccc(Cl)c1N1CCCc2ccccc21	20353465	HVRZBLYYODCGLT-UHFFFAOYSA-N	258.752	4.007	0	40	CIAB	
Clc1ccc(CNc2ccc3cn[nH]c3c2)cc1Cl	23283235	BJLMWJOQNIXVHY-UHFFFAOYSA-N	292.169	4.482	0	40	CIAB	
Cc1ccc(CN(C)C(=O)CSc2ccc(C)cc2)cc1	30849471	SLULFSKUADXBOE-UHFFFAOYSA-N	299.439	4.054	0	40	CIAB	
CN(C(=O)c1cccc(Cl)c1)[C@@H]1CCc2ccccc21	30978070	WCUZZVKQYMXDTC-MRXNPFEDSA-N	285.774	4.100	0	40	CIAB	
Cc1nc(C(C)C)sc1C(=O)N[C@H](C)c1ccccc1	32924027	BZYAKNPDBWRBMM-LLVKDONJSA-N	288.416	4.066	0	40	CIAB	
O=Cc1cc(F)ccc1Oc1ccc(F)cc1Cl	37902314	IMCVSAIVXBGMIC-UHFFFAOYSA-N	268.646	4.223	0	40	CIAB	
Cc1ccccc1NC(=O)c1cc2cccc(C)c2o1	41306627	UNTKRNDFDBDFHV-UHFFFAOYSA-N	265.312	4.302	0	40	CIAB	
Cc1cc(OCc2ccccc2)ccc1C(=O)C(F)(F)F	43505022	TZATXQNHMYKKGT-UHFFFAOYSA-N	294.272	4.319	0	40	CIAB	
O[C@@H](c1ccccc1Cl)c1ccccc1Br	43560676	JCBSVVRNKREYNY-CYBMUJFWSA-N	297.579	4.184	0	40	CIAB	
Cc1ccccc1NC(=O)N(Cc1ccsc1)C1CC1	44446746	XDMCWPAMHIJIRO-UHFFFAOYSA-N	286.400	4.253	0	40	CIAB	
CC(C)N1CCC[C@@H]1c1ccc(Nc2ccccc2)nc1	72214077	JWBCRZVEIUTDIM-QGZVFWFLSA-N	281.403	4.371	0	40	CIAB	
Cc1ccccc1-c1cncc(C2CCN(C(C)C)CC2)n1	72359295	UOEOAOGQGRRDCN-UHFFFAOYSA-N	295.430	4.040	0	40	CIAB	
C[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(F)c1	89762598	YZVOKFXROIBJSM-LBPRGKRZSA-N	294.329	4.116	0	40	CIAB	
COc1ccc(-c2ccc(Br)cc2)c(C)c1	95728110	GPJCUTRLTRSROP-UHFFFAOYSA-N	277.161	4.433	0	40	CIAB	
ClC1(Cl)[C@H]2[C@H]1[C@H]1[C@@H]([C@H]3[C@H]4C[C@@H]4[C@H]1C31CC1)C21CC1	100244994	URSGRYIEODZBQM-WFYRVOHCSA-N	281.226	4.108	0	40	CIAB	biogenic,in-vitro
Cc1cc(C)cc(NC(=O)[C@]23CC[C@@](C)(C(=O)C2)C3(C)C)c1	100757865	LXNMBGGIOZORHV-OALUTQOASA-N	299.414	4.027	0	40	CIAB	
COC(=O)/C=C/c1ccc(-c2cc(Cl)ccc2C)o1	216764985	XKDJEIVEZJGQCY-SOFGYWHQSA-N	276.719	4.095	0	40	CIAB	
CCCN1c2cc(C)c(C(=O)O)cc2[C@@H](C)CC1(C)C	223777607	DMSOAWNUIOJNKN-LBPRGKRZSA-N	275.392	4.195	0	40	CIAB	
CCc1ccccc1NC(=O)c1cc(C)c(C)cc1C	225638572	BPCLYSDARAXFNQ-UHFFFAOYSA-N	267.372	4.427	0	40	CIAB	
O=C(O)c1ccccc1-c1ccc(CN2CCCCC2)cc1	257241766	HZNAFZDOPIQSON-UHFFFAOYSA-N	295.382	4.038	0	40	CIAB	
CCCSc1nnc(-c2ccccc2)n1CC(C)C	409102123	XZSDSDCOEZYJGS-UHFFFAOYSA-N	275.421	4.103	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1cc(F)cc(F)c1OC	575358047	GAWLHFNJBPEGTH-JTQLQIEISA-N	270.319	4.373	0	40	CIAB	
CCOc1ccc2c(c1)S/C(=C/c1ccccc1)C2=O	292529	ALINTQXNCDASEB-MHWRWJLKSA-N	282.364	4.415	0	40	CIAB	
CCc1ccc(OC(=O)c2ccccc2Cl)cc1	383531	LIDFMOQHDRWUCX-UHFFFAOYSA-N	260.720	4.122	0	40	CIAB	
CC1(C)C[C@@H](Cc2ccccc2)C(=O)c2ccccc21	1744715	GHWUOQGZZWRIOI-OAHLLOKOSA-N	264.368	4.410	0	40	CIAB	
O=C(CCc1cc(F)cc(Cl)c1)C1CCCC1	2517781	MNGDJCJEYQAFRU-UHFFFAOYSA-N	254.732	4.171	0	40	CIAB	
O=C(CSC1CCCC1)c1ccccc1Cl	3264738	RRYPUQCNARVMNV-UHFFFAOYSA-N	254.782	4.199	0	40	CIAB	
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCC1	3615139	FCVWDYVFKCPSCU-UHFFFAOYSA-N	291.700	4.488	0	40	CIAB	
CCCC[C@H](CC)C(=O)NC1CCCCCCC1	5467340	ZEOXCZJMZJUMJC-AWEZNQCLSA-N	253.430	4.432	0	40	CIAB	
COc1ccccc1-c1cn2cc(Cl)cc(Cl)c2n1	5728390	JZGQRSGECKNPSD-UHFFFAOYSA-N	293.153	4.317	0	40	CIAB	
O=C(CCSc1ccccc1)Nc1ccccc1Cl	6406274	IHNVOILQLKHKSG-UHFFFAOYSA-N	291.803	4.461	0	40	CIAB	
CN[C@H](Cc1ccccc1)c1cccc2ccccc12	6481903	SUXCUUNBRCDDOV-LJQANCHMSA-N	261.368	4.343	0	40	CIAB	
CCCC(=O)Nc1nc(-c2cc3ccccc3o2)cs1	7599269	ZEFQIPYIJBUQBX-UHFFFAOYSA-N	286.356	4.295	0	40	CIAB	
O=C(Cc1c[nH]c2ccccc12)Nc1cccc(Cl)c1	7652699	NSICMDGPKNXTKS-UHFFFAOYSA-N	284.746	4.003	0	40	CIAB	
Cc1cccc(O[C@H](C)c2nc3ccccc3[nH]2)c1C	15833633	XYOXKRQTNFLCGZ-CYBMUJFWSA-N	266.344	4.320	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1C	18176862	XACJZNYVAASZGC-UHFFFAOYSA-N	258.296	4.087	0	40	CIAB	
CC(C)c1ccc2c(c1)[C@@H](c1ccccc1)NCC2	19625943	HTYZPWQHZUGYLM-GOSISDBHSA-N	251.373	4.045	0	40	CIAB	
O[C@@H](c1ccc(Cl)c(Cl)c1)c1cccs1	40247522	WFWINVGJJJHGTD-NSHDSACASA-N	259.157	4.137	0	40	CIAB	
CCCN(CCC)Cc1ccc(Br)cc1	42222021	GFRRKRNXUKBHMQ-UHFFFAOYSA-N	270.214	4.071	0	40	CIAB	
CCc1ccc(NC(=O)[C@H](CC)Oc2cccc(C)c2)cc1	44883145	XBTKIAOLEZNQOL-SFHVURJKSA-N	297.398	4.354	0	40	CIAB	
O=C1Nc2cc(Cl)ccc2/C1=C/c1ccc2[nH]ccc2c1	62001477	DGSNCRPALLQLHZ-ZSOIEALJSA-N	294.741	4.314	0	40	CIAB	biogenic
CC[C@@H](Nc1nc(C)cc(C2CCC2)n1)c1cc(C)ccn1	71589609	DJFNRODXEBWVNW-OAHLLOKOSA-N	296.418	4.319	0	40	CIAB	
CC[C@@H](O)c1cnc(SC2CCCCC2)cc1C	72223839	CIHBVINSXBFXOE-CQSZACIVSA-N	265.422	4.258	0	40	CIAB	
CC(C)COc1ccc(CN[C@@H](C)c2nccs2)cc1	84544459	ZAVDWGZJONASGY-ZDUSSCGKSA-N	290.432	4.029	0	40	CIAB	
CC1(C)CCN(C(=O)c2ccccc2F)c2ccccc21	96100830	CYMUEYMHVBADDT-UHFFFAOYSA-N	283.346	4.154	0	40	CIAB	
COc1ccc(OC)c2c1[C@@H]1[C@H]3[C@@H]2[C@]24C=C[C@@]2(CC=CC4)[C@H]31	104289890	PKXYQKDPSCSYBL-XUFBONQXSA-N	292.378	4.037	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)CCc2ccccc2F)c(C)c1	223103638	SNFSVZWQAUVSFO-HNNXBMFYSA-N	299.389	4.253	0	40	CIAB	
C[C@H](NC(=O)c1ccccc1Cl)c1ccc2c(c1)CCC2	223147727	RTAJSUKCXQMQSV-LBPRGKRZSA-N	299.801	4.320	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1cccc(C(=O)OCC)c1	575362204	NGVATZGDJZSOKU-ZDUSSCGKSA-N	276.376	4.262	0	40	CIAB	
Cc1cc(C)cc(NC(=O)/C=C/c2ccc(F)cc2)c1	512653	ULCUXKTWYPHJRL-VMPITWQZSA-N	269.319	4.094	0	40	CIAB	
c1ccc(C[n+]2cccc(-c3cc4ccccc4[nH]3)c2)cc1	1708656	TYKIYNYHYPAGKO-UHFFFAOYSA-N	285.370	4.171	0	40	CIAB	in-vitro
CC(=O)N(CC[C@@H](c1ccco1)C(C)C)Cc1ccccc1	2094851	QJKUOZKZLNWBHX-GOSISDBHSA-N	299.414	4.458	0	40	CIAB	biogenic
Fc1cccc(CSc2ccc(-c3ccco3)nn2)c1	4357710	WDFLSTQJUFMIIW-UHFFFAOYSA-N	286.331	4.168	0	40	CIAB	
CCc1ccc(CNCc2ccccc2Cl)cc1	4670825	GOGIUNJFIWGCRB-UHFFFAOYSA-N	259.780	4.192	0	40	CIAB	
COc1ccc2c(c1)[C@@]1(c3ccccc3)c3ccccc3[C@H]21	4792364	QLGDCRRXHDSRQI-NHCUHLMSSA-N	284.358	4.489	0	40	CIAB	
CN1C=C[C@H]2C(=C1)[C@@H](c1ccccc1)c1ccccc12	5535418	RTYBSLQCSAMKSQ-APWZRJJASA-N	259.352	4.259	0	40	CIAB	
O=C(c1cccc(Cl)c1Cl)N1CCc2ccccc21	6848827	GIJXJYMSOZTDTQ-UHFFFAOYSA-N	292.165	4.196	0	40	CIAB	
Cc1ccc(NC(=O)CCc2ccccc2F)c(C)c1	8266953	OAXVXKKWCSBIMJ-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
COc1cc(Cl)ccc1NCCC(=O)c1cccs1	12951377	XLYCWCXUBCCRSQ-UHFFFAOYSA-N	295.791	4.095	0	40	CIAB	
Cc1nc2ccccc2nc1CNc1ccc(Cl)cc1	16265230	KQGSDQGPANXHDS-UHFFFAOYSA-N	283.762	4.204	0	40	CIAB	
Clc1ccc(-c2ccnn2-c2ccccc2)cc1	20635933	HUSJVQHMILMUFK-UHFFFAOYSA-N	254.720	4.193	0	40	CIAB	
COc1ccc(-c2cc3ccc(O)cc3s2)cc1	22009685	VZUFJMKTXKURRI-UHFFFAOYSA-N	256.326	4.283	0	40	CIAB	in-vitro
CCc1ccc([C@@H](NC(=O)C2CC2)c2cccc(F)c2)cc1	32738394	RSOJYJFEBPOXFN-GOSISDBHSA-N	297.373	4.004	0	40	CIAB	
O=C(OC(c1ccccc1)c1ccccc1)c1ccoc1	40013469	WXDFFVWFARLVPD-UHFFFAOYSA-N	278.307	4.226	0	40	CIAB	
Cc1cc(C)cc(N(C)C(=O)c2c[nH]c3ccccc23)c1	48769901	DBRKBYFYWJBSDI-UHFFFAOYSA-N	278.355	4.061	0	40	CIAB	
O=[S@@](Cc1ccc(Cl)cc1)Cc1cccc(Cl)c1	58215119	UNFLMZJVDCSOLY-GOSISDBHSA-N	299.222	4.442	0	40	CIAB	
Cc1cccc(NC(=S)Nc2ccc(F)c(C)c2)c1	71326106	CISFTYSJTVUUIA-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
CC[C@@H](N)c1cnc(SCc2ccccc2)cc1C	72223457	PHHIHEXJUTYDTD-OAHLLOKOSA-N	272.417	4.092	0	40	CIAB	
COc1ccc(-c2nc3c(Cl)cc(C)cc3[nH]2)cc1	73633917	QKMKGVAVSQHXLO-UHFFFAOYSA-N	272.735	4.200	0	40	CIAB	
C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	100041759	SQGZFRITSMYKRH-QAGGRKNESA-N	286.415	4.087	0	40	CIAB	in-man
Fc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccccc1)N2	103984155	FTARFUAQODEMLY-ZTFGCOKTSA-N	283.346	4.460	0	40	CIAB	
COc1ccc([C@@H]2C[C@@]23C(=O)[C@@]2(C)CC[C@H]3C2(C)C)cc1	105972800	JOGRGCSLSJDCMN-ILRDRHFLSA-N	284.399	4.194	0	40	CIAB	
CCCN1CCCC[C@H]1c1cccnc1N[C@H](C)CC	108368532	RFGGRYKJUZNIIN-ZBFHGGJFSA-N	275.440	4.229	0	40	CIAB	
Cc1cnc2c(C(F)(F)F)cccc2c1Br	112979000	BNDFGHDMMLWMQD-UHFFFAOYSA-N	290.082	4.325	0	40	CIAB	
c1ccc(C(c2ccccc2)c2nc3cnccc3o2)cc1	216882259	LDVLFUDGTKFEJL-UHFFFAOYSA-N	286.334	4.403	0	40	CIAB	
Cc1ccc(CC(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1C	218809837	SEVQTOGQEGRUFT-QGZVFWFLSA-N	295.426	4.340	0	40	CIAB	
CCCCNCc1cccn1-c1cccc(Cl)c1C	223685552	RANPQRWLLSWHLO-UHFFFAOYSA-N	276.811	4.329	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)CCc2ccccc2F)cc1	224756506	OJNLMNHLVWEWSK-AWEZNQCLSA-N	299.389	4.198	0	40	CIAB	
CCN(CC)c1ccc(C(=O)C(Cl)(Cl)Cl)cc1	575358406	SQVLYIHNVXEDJC-UHFFFAOYSA-N	294.609	4.086	0	40	CIAB	
CC(C)c1cnc2ccc(Br)cc2c1	575422545	HNTBYDXFJAXIND-UHFFFAOYSA-N	250.139	4.121	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccccc2)cc1Br	142659	IXRLUWFWDVATPP-UHFFFAOYSA-N	290.160	4.010	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2sccc2C)c(C)c1	482111	YAVAUJXSYHVCCE-UHFFFAOYSA-N	259.374	4.234	0	40	CIAB	
CC(C)c1ccc(C(=O)C[C@H]2C(=O)Nc3ccccc32)cc1	502116	XTZKFOYFHGPRJA-MRXNPFEDSA-N	293.366	4.119	0	40	CIAB	
CC[C@H](Cc1ccccc1)C1=NC(C)(C)C[C@@H](C)O1	1619077	MCQOYFQWZNVEOK-UKRRQHHQSA-N	259.393	4.241	0	40	CIAB	
O=C(Nc1ccccc1F)OC/C=C/c1ccccc1	1752779	VQDPCBDBIDZXFI-RMKNXTFCSA-N	271.291	4.088	0	40	CIAB	
CC1(C)[C@H]2CC[C@@H](CCOC(=O)c3ccccc3O)[C@@H]1C2	4403606	GDPBFLNTKYRSFR-YDHLFZDLSA-N	288.387	4.011	0	40	CIAB	
O=C(Nc1ccc(OC(F)F)cc1)c1cccc(Cl)c1	6329176	ZIHCGLSHXIVLEU-UHFFFAOYSA-N	297.688	4.194	0	40	CIAB	
Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccccc2C)c1	8049760	RUVIUTSDWQWYGB-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
O=Cc1cc(Br)ccc1Nc1ccccc1	8703708	TZXZPZGJFHRXDV-UHFFFAOYSA-N	276.133	4.005	0	40	CIAB	
CCn1c(S)nnc1-c1sc2ccccc2c1Cl	9189674	WSHCSYRQVYGMDS-UHFFFAOYSA-N	295.820	4.122	0	40	CIAB	
Cc1occc1C(=O)NC1c2ccccc2-c2ccccc21	9252735	UZPLQYHCRAEJIS-UHFFFAOYSA-N	289.334	4.088	0	40	CIAB	
O=C(Nc1ccccc1)c1cccc2c3c([nH]c12)CCCC3	12229174	ADRRUHRZGRTBMI-UHFFFAOYSA-N	290.366	4.299	0	40	CIAB	
Fc1ccccc1-c1csc(NCc2ccco2)n1	14241442	GZHGDVMJCFZMDT-UHFFFAOYSA-N	274.320	4.154	0	40	CIAB	
Cc1ccc(NC(=O)CCc2ccc(F)cc2)c(C)c1	18114149	PLOAVCXARYAAQN-UHFFFAOYSA-N	271.335	4.014	0	40	CIAB	
CC(C)COc1ccccc1NCc1ccc(F)cc1	19738296	WRFAKEZAIYGXRL-UHFFFAOYSA-N	273.351	4.473	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1	30857455	MUAGLAGUXQTLTE-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
CCOP(=O)(OCC)/C(=C\c1ccccc1)CC(C)=O	31872160	ZRODUEDCUABUST-QINSGFPZSA-N	296.303	4.273	0	40	CIAB	
Cc1cc(Cl)nc(-c2cccc3ccccc23)n1	37504416	XKLJYXHWQFDFOZ-UHFFFAOYSA-N	254.720	4.259	0	40	CIAB	
O=C(Nc1ccccc1Cl)NC1CCCCCC1	43468132	GGGWEMJMCGKVKU-UHFFFAOYSA-N	266.772	4.184	0	40	CIAB	
CCCCCOc1ccc(C(=O)c2ccnc(C)c2)cc1	45038567	HWQJWEHIHKGCPJ-UHFFFAOYSA-N	283.371	4.190	0	40	CIAB	
CCCCCc1ccc(NC(=O)NCc2ccoc2)cc1	48279840	ZEXOWCKSQCSFLT-UHFFFAOYSA-N	286.375	4.334	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc(F)cc2C)cc1C	51354179	XNUXZSUODBAEJX-UHFFFAOYSA-N	272.323	4.395	0	40	CIAB	
CCCCN1CCCC[C@H]1c1cccnc1SC	72216966	RUEFCLJHZNJBLG-AWEZNQCLSA-N	264.438	4.131	0	40	CIAB	
CCCc1nc(C)sc1C(=O)Nc1ccc2cc[nH]c2c1	72402210	ADVREMVIPLHRDF-UHFFFAOYSA-N	299.399	4.138	0	40	CIAB	
Cc1cc2[nH]c(-c3cccc(F)c3)nc2cc1Cl	73638969	UPUKVMLZJIMGBT-UHFFFAOYSA-N	260.699	4.331	0	40	CIAB	
Cc1cc(OCc2ccc(F)cc2)ccc1Br	95915353	XDTXBXDMMSOYJS-UHFFFAOYSA-N	295.151	4.476	0	40	CIAB	
C[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1	96319170	SUNWPXNSQDRRAU-NSHDSACASA-N	293.288	4.448	0	40	CIAB	
C[Si](C)(C)CSc1nc2ccccc2s1	195775279	XKWMBONTLWEIEW-UHFFFAOYSA-N	253.468	4.266	0	40	CIAB	
Fc1cccc(-c2nc3cc(CN4CCCC4)ccc3o2)c1	216839027	BBJGGMFZCVEZMW-UHFFFAOYSA-N	296.345	4.230	0	40	CIAB	
CCCCN1c2cc(F)c(C(=O)O)cc2[C@H](C)CC1(C)C	260725318	UOEITZBNROCQHM-LLVKDONJSA-N	293.382	4.416	0	40	CIAB	
CC(C)(C)c1csc(=Nc2ccccc2Cl)[nH]1	409056511	MOGHQVFAEJVYTJ-UHFFFAOYSA-N	266.797	4.260	0	40	CIAB	
O=C(c1c(Cl)ccc(Cl)c1Cl)N1CCCCC1	118353	KIVPNMJLWIVUAQ-UHFFFAOYSA-N	292.593	4.273	0	40	CIAB	
Cc1cc(C)c(COc2ccc(F)cc2Cl)cc1C=O	135439	VYQSEWGDASJVPR-UHFFFAOYSA-N	292.737	4.487	0	40	CIAB	
Cc1ccc(C(=O)O[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1	1612394	XWJKMDPWNFMGDU-YXJHDRRASA-N	272.388	4.367	0	40	CIAB	
CC[C@H](Oc1ccccc1)c1nc(-c2ccccc2)no1	2472570	YGEYVMNKMLPZKG-HNNXBMFYSA-N	280.327	4.267	0	40	CIAB	
CCC(C)(C)C(=O)c1ccc(Br)cc1	2514189	AOTFOLPFYOXBNI-UHFFFAOYSA-N	255.155	4.068	0	40	CIAB	
CCC[C@H](C)Nc1ncnc2sc3c(c12)CC[C@@H](C)C3	3361021	ULNLZVBZGYUIMV-MNOVXSKESA-N	289.448	4.417	0	40	CIAB	
Cc1cc(C)c(NC(=O)Cc2ccccc2)c(Cl)c1	3556479	FXUHFFWQXOZRGV-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
COc1ccc(OC)c(/C=C/c2ccc3ccccc3n2)c1	4183756	FNNVRMHMGYUWAR-CSKARUKUSA-N	291.350	4.422	0	40	CIAB	
O=C(NCc1ccccc1Cl)Nc1c[nH]c2ccccc12	5299884	JLUAFQCNFIJAHV-UHFFFAOYSA-N	299.761	4.143	0	40	CIAB	
COc1ccc(-c2nc(-c3ccccc3OC)cs2)cc1	6560586	BQEYIJUBOLHHFM-UHFFFAOYSA-N	297.379	4.494	0	40	CIAB	
c1ccc2oc(CSc3nc4ccccc4o3)nc2c1	8131233	UATPCTULEVRSFH-UHFFFAOYSA-N	282.324	4.261	0	40	CIAB	
CCc1cccc(Nc2ncnc3sc4c(c23)CCC4)c1	13140811	CRMFRAFQMRALCL-UHFFFAOYSA-N	295.411	4.486	0	40	CIAB	
Cc1ccnc(NC(=O)Nc2cc(Cl)ccc2Cl)c1	13283766	HLRUWCPBPCTQCW-UHFFFAOYSA-N	296.157	4.341	0	40	CIAB	
Nc1ccc(Oc2ccc(F)c(F)c2)cc1C(F)(F)F	14630438	IBYUAQOGNQOVGW-UHFFFAOYSA-N	289.203	4.358	0	40	CIAB	
Cc1cc(-c2ccc(N(C)C)cc2)nc2ccccc12	15453940	XFENQZYOYKXDEN-UHFFFAOYSA-N	262.356	4.276	0	40	CIAB	
CC(C)c1ccccc1OCc1nc2ccccc2[nH]1	15833532	HRXRJPWVBWMCGO-UHFFFAOYSA-N	266.344	4.265	0	40	CIAB	
CCc1oc2ccccc2c1/C=C/C(=O)N(C)C1CCCC1	32842158	XUJZQEKXBQSDCF-OUKQBFOZSA-N	297.398	4.409	0	40	CIAB	
Brc1ccsc1CN1CCc2ccccc21	43501854	XSZYADDGXWSKRR-UHFFFAOYSA-N	294.217	4.073	0	40	CIAB	
C[C@H](C(=O)c1ccccc1)N(C)Cc1ccccc1Cl	49537340	OWNGJFHUFARZAK-CYBMUJFWSA-N	287.790	4.043	0	40	CIAB	
CCCCNc1ccc([C@H]2CCCN2CC(C)C)cn1	72213662	MSPDDRAIOZEXCA-MRXNPFEDSA-N	275.440	4.087	0	40	CIAB	
CC[C@H](O)c1cnc(SC2CCCCC2)c(C)c1	72222794	JPEBGKVWPUQDEF-AWEZNQCLSA-N	265.422	4.258	0	40	CIAB	
Cc1ccc(Cl)cc1NCc1cnc(Cl)s1	84187871	QQPIURYCZAPQHR-UHFFFAOYSA-N	273.188	4.370	0	40	CIAB	
CCc1ccc([C@H]2COc3cc(C)ccc3N2)cc1	96531348	ZNRJAJBILDIMMM-MRXNPFEDSA-N	253.345	4.103	0	40	CIAB	
COCc1ccccc1NCc1cc(-c2ccccc2)no1	114452257	JYRMKFGDKTYCTB-UHFFFAOYSA-N	294.354	4.100	0	40	CIAB	
COc1ccc(C(=O)CCc2ccc(C)s2)cc1F	199732246	IRKIEIBJBPRONA-UHFFFAOYSA-N	278.348	4.020	0	40	CIAB	
CCn1c(CNC2CCCCC2)ccc1Cc1ccco1	226021612	BXPOSAHANASCFY-UHFFFAOYSA-N	286.419	4.114	0	40	CIAB	
O=C(c1ccc(Cl)cc1Cl)C(F)(F)C(F)(F)F	228758679	MRGCMJBNZGDVIA-UHFFFAOYSA-N	293.018	4.374	0	40	CIAB	
FC(F)c1cncc(-c2ncccc2N2CCCCC2)c1	623169434	ADVPFHKRKKKCFD-UHFFFAOYSA-N	289.329	4.072	0	40	CIAB	
C1=CC[C@H]2CN3CCCc4c([nH]c5ccccc45)[C@@H]3[C@H]2C1	519143	XGOIUNFXMAIFSF-NJSLBKSFSA-N	278.399	4.053	0	40	CIAB	
Clc1ncc(CSCc2ccccc2)s1	1393653	FROCBPZHYYTNNG-UHFFFAOYSA-N	255.795	4.230	0	40	CIAB	
Clc1cnc(-c2ccccc2)n1Cc1ccccc1	1566898	SNEKQFNOLAGALA-UHFFFAOYSA-N	268.747	4.252	0	40	CIAB	
Cc1ccc(-c2nc3ccccc3c(=O)n2CC(C)C)cc1	2208770	KUFNOZLHJFABHJ-UHFFFAOYSA-N	292.382	4.028	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)c2c(F)cccc2F)cc1C	2760045	TWBOMGYYCXTIHX-LBPRGKRZSA-N	289.325	4.073	0	40	CIAB	
Fc1ccccc1COc1ccccc1CNC1CCCC1	4657423	YMOIDZVTSKPKKH-UHFFFAOYSA-N	299.389	4.437	0	40	CIAB	
CC(C)(C)N1C[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1	4991040	ZCTKIUWMGOTRNW-ROUUACIJSA-N	293.410	4.341	0	40	CIAB	
O=C(Oc1ccc2oc3ccccc3c2c1)C1CCC1	5465715	DNSZPYJLWAGHQZ-UHFFFAOYSA-N	266.296	4.292	0	40	CIAB	
CC[C@@H](C)NCc1ccc(-c2ccc(OC)c(Cl)c2)o1	7539594	QDXFGQQCRMSKLA-LLVKDONJSA-N	293.794	4.497	0	40	CIAB	
CCc1ccc(O[C@@H](C)C(=O)Nc2cccc(C)c2C)cc1	8106719	IDRYFEOAZPKIFX-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
CC(=O)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C	9141165	BXZWCEFCZQXKAJ-UHFFFAOYSA-N	294.354	4.378	0	40	CIAB	
CN(C)CCOC(C1CCCCC1)C1CCCCC1	13468870	WADFSFVIZVWBOH-UHFFFAOYSA-N	267.457	4.094	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)Nc1ccccc1)C2	35193773	QTKGGAPMBBAZOD-DXCKQFNASA-N	273.376	4.450	0	40	CIAB	
CCCCCC[C@H](C)Nc1ccccc1C(=O)OC	36891337	QIJGXJLQNKTUQY-ZDUSSCGKSA-N	263.381	4.244	0	40	CIAB	in-vitro
COc1ccc2ccccc2c1CNCC1CCCC1	37252051	HUSJLZCEAMBNJD-UHFFFAOYSA-N	269.388	4.128	0	40	CIAB	
Cc1ccc(NC(=O)CCC(=O)c2ccc(C)cc2C)cc1	49897012	GYNABFMXFPOACP-UHFFFAOYSA-N	295.382	4.213	0	40	CIAB	
COC[C@@H](C)Oc1ccc2cc(Br)ccc2c1	70376213	AVFKZJVHGPYXMX-SNVBAGLBSA-N	295.176	4.016	0	40	CIAB	
CCCN1CCCC[C@H]1c1ccc(NCC(C)C)nc1	72213333	KACARWZIGIOAHG-INIZCTEOSA-N	275.440	4.087	0	40	CIAB	
CCC(=O)c1cnc(SCc2ccccc2)c(C)c1	72222407	NXNJFUBAEKHBAH-UHFFFAOYSA-N	271.385	4.275	0	40	CIAB	
Clc1cccc(Cl)c1SC[C@@H]1CCCCN1	83308930	FBRUBIJXXVADMG-VIFPVBQESA-N	276.232	4.228	0	40	CIAB	
CSc1ccc(C(=O)c2cccc(SC)c2)cc1	95917205	TWPDFWVOMZWMNN-UHFFFAOYSA-N	274.410	4.361	0	40	CIAB	
CC(C)c1ccc(CCC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	100449964	AIJQWEBGTWHMJE-KBAYOESNSA-N	285.431	4.047	0	40	CIAB	
CC1=C[C@@H](C)[C@H]([C@@H]2O[C@@H](C)CC(C)(C)O2)[C@H](C)C1	101138394	LLZPBVFDZAVNIP-NIFZNCRKSA-N	252.398	4.155	0	40	CIAB	
CCOc1cccc(Nc2nc3ccccc3s2)c1	104161868	MGYWXFDCGYOUOM-UHFFFAOYSA-N	270.357	4.439	0	40	CIAB	
C[C@H](Nc1cnn(C(C)(C)C)c1)c1ncc(C(C)(C)C)o1	186270003	HVIMHHKRJZYBFD-NSHDSACASA-N	290.411	4.097	0	40	CIAB	
CNc1ccc2nc(-c3ccc(C)c(Cl)c3)oc2c1	226271663	LFJNATUUFNDSTR-UHFFFAOYSA-N	272.735	4.498	0	40	CIAB	
C[C@@H]1CC[C@@H]2[C@H](O1)c1ccccc1OC21CCCC1	255186924	ABZFKRWMVALHJN-XNRPHZJLSA-N	258.361	4.248	0	40	CIAB	
CCCCC(=O)c1ccc(OC(F)(F)C(F)F)cc1	575242773	HJGLHCVMCFZOCT-UHFFFAOYSA-N	278.245	4.296	0	40	CIAB	
CSCCC(=O)c1ccc(C(F)(F)F)cc1Cl	575361466	HQYAIEIEFHDVIM-UHFFFAOYSA-N	282.714	4.295	0	40	CIAB	
Cc1nc2cc(-c3cc4ccccc4oc3=O)ccc2s1	1554502535	IVUZTDTWBPLTLP-UHFFFAOYSA-N	293.347	4.378	0	40	CIAB	
Clc1ccc(-c2cccc([C@@H]3CCCN3)n2)c(Cl)c1	2037873381	GFRIOGHXWPOAGO-AWEZNQCLSA-N	293.197	4.480	0	40	CIAB	
Clc1ccc(C(Cl)(Cl)Cl)c(Cl)n1	39486	XLZHJPALXIYDGU-UHFFFAOYSA-N	265.354	4.215	0	40	CIAB	
Cc1ccccc1C(=O)Oc1cc(C)c(Cl)c(C)c1	118087	LFMSKDYHEGJZLR-UHFFFAOYSA-N	274.747	4.484	0	40	CIAB	
Fc1ccc2nc(-c3ccccc3)nc(Cl)c2c1	2527405	JBWUZXWPJLYAJH-UHFFFAOYSA-N	258.683	4.089	0	40	CIAB	
CCCCc1ccc(C(=O)CCCCC(=O)OCC)cc1	2580370	XZYVEGCUONKTEE-UHFFFAOYSA-N	290.403	4.335	0	40	CIAB	
CCC[C@@H](C)Nc1ncnc2sc3c(c12)CC[C@H](C)C3	3361016	ULNLZVBZGYUIMV-WDEREUQCSA-N	289.448	4.417	0	40	CIAB	
O=C(O)[C@H](Nc1cccc(Cl)c1)c1ccc(Cl)cc1	4253424	STQRSJXYEFONGX-CYBMUJFWSA-N	296.153	4.231	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)c1cc2cc(C)ccc2[nH]1	4696059	QKXRQYAPBJAQLH-AWEZNQCLSA-N	286.419	4.423	0	40	CIAB	
Cc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1	6339492	NWTPVFHELMIDRH-UHFFFAOYSA-N	279.261	4.266	0	40	CIAB	
CCc1ccc2occ(CC(=O)Nc3ccc(C)cc3)c2c1	6809744	GBVYJFQVZOKYQM-UHFFFAOYSA-N	293.366	4.485	0	40	CIAB	
CCCCn1c([C@H](C)N2CCCCC2)nc2ccccc21	7343617	MHCGTWPONJXVDM-HNNXBMFYSA-N	285.435	4.383	0	40	CIAB	
O=C(O)/C=C/c1ccc(-c2ccc(Cl)cc2)s1	12804008	GUKPVMOALKYEQU-SOFGYWHQSA-N	264.733	4.166	0	40	CIAB	
Cc1ccc(C)c([C@H](C)NC(=O)/C=C/c2ccccc2)c1	15693533	MTRIFPWGSVIWEQ-PCUGXKRQSA-N	279.383	4.194	0	40	CIAB	
Cc1ccc(-c2cc(Nc3ccc(O)cc3)nc(C)n2)cc1	15859114	LSWLGZVKJRPRPJ-UHFFFAOYSA-N	291.354	4.210	0	40	CIAB	
O=C(N[C@@H]1CCSc2ccc(F)cc21)C1CCCCC1	16110214	ORBURFIMBYUQSD-CQSZACIVSA-N	293.407	4.059	0	40	CIAB	
CC(C)c1cccc(NC(=O)Nc2ccccc2)c1	18180402	CBMHSYIWLUPROD-UHFFFAOYSA-N	254.333	4.454	0	40	CIAB	
CCCCCC(=O)c1ccc(O)c2nc(C)ccc12	19681001	SWLUPCMGEJORQA-UHFFFAOYSA-N	257.333	4.012	0	40	CIAB	
C[C@@H](NC(=O)Nc1ccc2c(c1)CCC2)c1ccccc1	20551363	UHLBJQBNXMKRSV-CYBMUJFWSA-N	280.371	4.058	0	40	CIAB	
COc1cccc(Nc2nc3ccccc3nc2Cl)c1	28539878	LPVHIQPGRDRNIY-UHFFFAOYSA-N	285.734	4.035	0	40	CIAB	
C[C@@H]1CCC[C@@H](NC(=O)Cc2cccc3ccccc23)[C@@H]1C	36350785	DKHQGZKYJKADBF-SPYBWZPUSA-N	295.426	4.323	0	40	CIAB	
Cc1cc(Cl)nc(-c2ccc(C(C)(C)C)cc2)n1	37409232	JMUSNYDTLFWSOH-UHFFFAOYSA-N	260.768	4.403	0	40	CIAB	
Cc1cc(C)c(NC(=O)N[C@H](C)C(C)C)c(Cl)c1	40023878	VMYSFOPYFFMPOJ-LLVKDONJSA-N	268.788	4.123	0	40	CIAB	
Cc1ccc(CNC(=O)Nc2ccccc2C(C)C)cc1	40097321	UBTUBQNFEFPJRN-UHFFFAOYSA-N	282.387	4.440	0	40	CIAB	
Cc1ccc(-c2cc(C(F)(F)F)nc(Cl)n2)cc1	41408217	LXESBHLGBAHWHX-UHFFFAOYSA-N	272.657	4.124	0	40	CIAB	
Fc1cccc2c(Cl)c(Br)c(Cl)nc12	95098210	UCBQNVCTFYQBQX-UHFFFAOYSA-N	294.938	4.443	0	40	CIAB	
CCCCCOc1cccc(C(=O)C(F)(F)F)c1	95730655	LRIICTZTWBZVDO-UHFFFAOYSA-N	260.255	4.001	0	40	CIAB	
C[C@@H](CSc1cc(Cl)ccc1Cl)N(C)C	95941649	NUQQLGQLQQIPAG-QMMMGPOBSA-N	264.221	4.036	0	40	CIAB	
CCC(=O)Nc1ccc(CSc2ccccc2)cc1	222801741	DIGBGDYKFUSAAO-UHFFFAOYSA-N	271.385	4.327	0	40	CIAB	
CCCCN1c2ccc(C=O)cc2[C@@H](C)CC1(C)C	223182482	MFCVJAGBKGDZME-ZDUSSCGKSA-N	259.393	4.391	0	40	CIAB	
O=C(c1ccc(C(F)(F)F)c(Cl)c1)C(F)(F)Cl	575242692	CKAFIGYRGRNDSP-UHFFFAOYSA-N	293.018	4.373	0	40	CIAB	
CC[C@@H](C(=O)c1cc(F)c(OC)cc1F)c1ccccc1	575361896	QTLQAMPMNXQYIW-GFCCVEGCSA-N	290.309	4.350	0	40	CIAB	
C[C@@H]1C[C@H](OC(=O)Nc2ccccc2)CC(C)(C)C1	186002	AMBJBPWGJOWIGH-OCCSQVGLSA-N	261.365	4.450	0	40	CIAB	
CC(C)c1nc2ccccc2n1CCOc1ccccc1	572655	RMBLBBMBDVMPGC-UHFFFAOYSA-N	280.371	4.239	0	40	CIAB	
O=C(OC[C@H]1CCCO1)N(c1ccccc1)c1ccccc1	1599212	KRPMHXYCHUUBFW-QGZVFWFLSA-N	297.354	4.140	0	40	CIAB	
CCN(CC)CCOC(=O)C1(CCC(C)C)CCCCC1	1719281	BHSHHNNBVMXJNZ-UHFFFAOYSA-N	297.483	4.258	0	40	CIAB	in-man
Nc1ccc2c(c1)Cc1cc(Cl)c(Cl)cc1-2	1724340	PAILPOTUYGAUEW-UHFFFAOYSA-N	250.128	4.147	0	40	CIAB	
Cc1ccc(NC(=O)Cc2ccc(C)c(C)c2)c(C)c1	3482418	GKHBUVSWFQBDLD-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
Cc1cccc(NC(=O)c2cc(Cl)sc2Cl)n1	4063210	CVEYVOSOCNLIIM-UHFFFAOYSA-N	287.171	4.011	0	40	CIAB	
Cc1cc(C)c2c(CC(=O)Nc3ccccc3F)coc2c1	6809774	VQYMXRRQNFAMLK-UHFFFAOYSA-N	297.329	4.370	0	40	CIAB	
Cc1ccccc1NC(=O)[C@@H](C)Nc1ccc(Cl)cc1	9454279	RELTWIUZSJJBIC-GFCCVEGCSA-N	288.778	4.088	0	40	CIAB	
Cc1ccc2nc(C)c(C(=O)Nc3ccccc3)cc2c1	12823805	CDTKDJOSRSIKRC-UHFFFAOYSA-N	276.339	4.104	0	40	CIAB	
C[C@@H](NCc1ccncc1)c1ccc(Cl)cc1Cl	19917684	DKDZDIRNOCIQJZ-SNVBAGLBSA-N	281.186	4.239	0	40	CIAB	
Cc1ccc2c(C)c(C(=O)Nc3ccccc3F)oc2c1	27794033	FYLQDNGLXFXCJZ-UHFFFAOYSA-N	283.302	4.441	0	40	CIAB	
C[C@H](NC(=O)CC(C)(C)C)c1ccc(-n2cccc2)cc1	28304906	BSGINMHLFCGOSB-AWEZNQCLSA-N	284.403	4.091	0	40	CIAB	
CCN(CC)c1ccc(NCc2ccc(OC)cc2)cc1	32130145	OUVZVCIIAHMLBI-UHFFFAOYSA-N	284.403	4.154	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@@H]2CCCc3ccccc32)c1	32755033	SGVFXFAOJWUQMU-QGZVFWFLSA-N	279.383	4.362	0	40	CIAB	
COc1ccccc1O[C@H](C)c1nc2ccc(C)cc2[nH]1	33004168	ZTRMRAYWEMNTFW-GFCCVEGCSA-N	282.343	4.020	0	40	CIAB	
CCCCCC(=O)Nc1cccc(Cl)c1N1CCCC1	33667402	XGGABTOLRQQVSZ-UHFFFAOYSA-N	294.826	4.459	0	40	CIAB	
CC[C@@H](C(=O)c1ccc(OC)c(F)c1)c1ccccc1	35423929	LSNBVCJUJOEWAI-CQSZACIVSA-N	272.319	4.211	0	40	CIAB	
Clc1ccc(COc2ccc(-c3nnco3)cc2)s1	39976028	VWAWGQCTAPRRIR-UHFFFAOYSA-N	292.747	4.031	0	40	CIAB	
Clc1ccccc1Oc1ccc(Br)cn1	42389015	ZHWYKDRRKPFHJK-UHFFFAOYSA-N	284.540	4.290	0	40	CIAB	
CC(C)CN(C(=O)c1[nH]c2ccccc2c1Cl)C(C)C	58173992	VEQFSWUDRPTLOG-UHFFFAOYSA-N	292.810	4.328	0	40	CIAB	
Cc1c(F)cccc1NC(=S)Nc1cccc(F)c1	71326003	LVPQNZSXLKTBKX-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
COc1c2c(c(OC)c3ccccc13)[C@@H]1CC[C@@H]2C1	100941275	LQSJDNGURRYRCK-GHMZBOCLSA-N	254.329	4.222	0	40	CIAB	
Cc1cc(Cl)c2[nH]c(-c3ccc(C)c(N)c3)nc2c1	216918528	UTGGLANTTZXVCG-UHFFFAOYSA-N	271.751	4.082	0	40	CIAB	
Cc1ccc(C(=O)NCCSC2CCCC2)c(Cl)c1	225007516	VTIWFGHYZUORCI-UHFFFAOYSA-N	297.851	4.054	0	40	CIAB	
CCOc1cccc(NC(=S)NC2CCCCCC2)c1	225353620	GSZVFFXNPIKNLV-UHFFFAOYSA-N	292.448	4.095	0	40	CIAB	
Cc1ccc(CCCNC(=S)Nc2ccc(C)cc2)cc1	225386310	UATLSALAJQEZSI-UHFFFAOYSA-N	298.455	4.223	0	40	CIAB	
CCCOc1ccc(NC(=O)C2(C)CCCC2)cc1C	225597681	QRKKPZWEPWPLHF-UHFFFAOYSA-N	275.392	4.303	0	40	CIAB	
Cc1c(-c2ccc(Cl)cc2)c(=O)oc2ccc(O)cc12	57823	VQSVJGFIHBAURU-UHFFFAOYSA-N	286.714	4.127	0	40	CIAB	biogenic
S=c1[nH]c2c(s1)[C@H]1c3ccccc3OC[C@H]1CS2	103538	CQEDRLWGEKTFRY-OIBJUYFYSA-N	293.438	4.052	0	40	CIAB	
Cc1ccc2oc(Cc3nc4cc(C)ccc4o3)nc2c1	347904	XEYVVLFKVDNURG-UHFFFAOYSA-N	278.311	4.177	0	40	CIAB	
Cc1ccc(NCc2ccc(O)c3ncccc23)cc1C	809945	BSKWSEQIEROUHM-UHFFFAOYSA-N	278.355	4.169	0	40	CIAB	
O=C(c1ccccc1)c1ccc2c(c1)Cc1ccccc1-2	1038920	CVTOUHCXGZGKEI-UHFFFAOYSA-N	270.331	4.489	0	40	CIAB	
c1ccc2sc(-c3ccc4cn[nH]c4c3)cc2c1	2526926	NYDIQCUSTPKPLJ-UHFFFAOYSA-N	250.326	4.445	0	40	CIAB	
Cc1ccc(/C=C/C(=O)NCCCCc2ccccc2)cc1	5539626	PDZCGMZOQNCFFF-CCEZHUSRSA-N	293.410	4.147	0	40	CIAB	
CSc1ncccc1C(=O)Nc1ccc(C)cc1Cl	5637342	RIAIAEONVXNQDD-UHFFFAOYSA-N	292.791	4.018	0	40	CIAB	
CC[C@@H](NC(=S)Nc1ccccc1F)c1ccccc1	8079256	HXYUEWRXLFLRAY-CQSZACIVSA-N	288.391	4.263	0	40	CIAB	
CCOc1ccccc1CSc1nc2ccccc2[nH]1	8653991	FXJOTPGYYRBBBL-UHFFFAOYSA-N	284.384	4.254	0	40	CIAB	
C[C@@H](c1ccccc1)c1nc2cnccn2c1NC(C)(C)C	12113818	OGCWRQFPNMUITC-ZDUSSCGKSA-N	294.402	4.092	0	40	CIAB	
CC(C)c1ccc(OCc2ccc(C(=O)O)s2)cc1	12357611	WDIAZYMTRWBUHZ-UHFFFAOYSA-N	276.357	4.149	0	40	CIAB	
Cc1ccc(NC(=O)Cc2ccc3c(c2)CCCC3)cc1	12821914	LTENNRJNKZTWIQ-UHFFFAOYSA-N	279.383	4.055	0	40	CIAB	
O=C(Nc1ccc(OC2CCCC2)cc1)c1ccccc1F	13671543	OYIZZTBVSXNZCM-UHFFFAOYSA-N	299.345	4.399	0	40	CIAB	
Cc1c(Cl)ccc2sc(NCc3ccccn3)nc12	26422484	NJRUTVRYDVNZQS-UHFFFAOYSA-N	289.791	4.265	0	40	CIAB	
C[C@H]1c2cccc(C(=O)NC3CCCCCC3)c2O[C@@H]1C	40009544	UGZUGSOCFMDAFO-CHWSQXEVSA-N	287.403	4.024	0	40	CIAB	
Cc1ccccc1-c1csc(-c2ccncc2)n1	58155934	YCZGWBXELLHIGS-UHFFFAOYSA-N	252.342	4.181	0	40	CIAB	
Cc1nc(Oc2ccccc2)ccc1[C@H](O)c1ccccc1	72224201	KLYLZGOVVNPPQR-LJQANCHMSA-N	291.350	4.264	0	40	CIAB	
CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1cccc(C)c1	79112496	MXRIXDQZKQPJEU-LJQANCHMSA-N	292.382	4.001	0	40	CIAB	
Cc1nnc(SCc2ccc(F)cc2)c2ccccc12	85565151	ZABZKYGHWIGUIE-UHFFFAOYSA-N	284.359	4.370	0	40	CIAB	
FC(F)(F)Sc1cc(Cl)ncc1C(F)(F)F	91252777	ACZJHZRSWVWAKZ-UHFFFAOYSA-N	281.608	4.366	0	40	CIAB	
Fc1cccc(SCc2ccc(F)cc2F)c1	95733220	PTCRSXWZYUHOKX-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
COc1cccc(F)c1C(=O)c1cccc(Cl)c1C	95916337	OLMCQSDUXQYKIW-UHFFFAOYSA-N	278.710	4.027	0	40	CIAB	
Clc1ccc2nc(Br)sc2c1Cl	95950100	YLPDEIJUVUEKFS-UHFFFAOYSA-N	282.977	4.366	0	40	CIAB	
Fc1ccc(NC2CCN(c3ccccc3)CC2)c(F)c1	96006908	SJUHAVUPHOAPMQ-UHFFFAOYSA-N	288.341	4.046	0	40	CIAB	
Cc1ccc(CCC(=O)NC[C@H](C)c2ccccc2)cc1C	225135420	SCAIRUWPLCVXDP-KRWDZBQOSA-N	295.426	4.156	0	40	CIAB	
Cc1cc(C)c(C(=O)Nc2ccccc2C)cc1C	225638270	GEZJWMFJMHUXAS-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
CCn1c(-c2ccccc2)csc1=Nc1ccc(O)cc1	254747326	YNZARILPIGCNMM-UHFFFAOYSA-N	296.395	4.175	0	40	CIAB	
Fc1ccccc1-c1noc(Cc2cccc(Cl)c2)n1	545001468	NXLLRATYFYSRIN-UHFFFAOYSA-N	288.709	4.120	0	40	CIAB	
O=C(Cc1ccccc1)Nc1ccc(SC(F)F)cc1	121518	KYTIPFIEVHQPMK-UHFFFAOYSA-N	293.338	4.183	0	40	CIAB	
CC(C)(C)c1ccc2c(c1)S[C@@H](C(F)(F)F)CO2	497277	BCCUPFGKVCBITR-LLVKDONJSA-N	276.323	4.400	0	40	CIAB	
CSc1ccccc1-c1nnc(-c2ccc(F)cc2)o1	1397856	RMRBSSOHCXDSMX-UHFFFAOYSA-N	286.331	4.265	0	40	CIAB	
CCC1(CC)COC(c2ccccc2Cl)OC1	1652168	MHZBSXPQEGWJDB-UHFFFAOYSA-N	254.757	4.192	0	40	CIAB	
C=C(OCC)P(=O)(OCCCC)OCCCC	1737359	QPBYLIAWOVMPEX-UHFFFAOYSA-N	264.302	4.321	0	40	CIAB	
CCCCc1ccc(NC(=O)Cc2ccc(OC)cc2)cc1	2181336	PWXPMOKLJGZFBA-UHFFFAOYSA-N	297.398	4.219	0	40	CIAB	
O=C(c1ccc(Br)cc1)C1CCCCC1	2514404	OSZVBPMTWSMMRS-UHFFFAOYSA-N	267.166	4.212	0	40	CIAB	
O=Cc1sc(Nc2ccccc2Cl)nc1Cl	4200477	RRAOLLXMKLFPEJ-UHFFFAOYSA-N	273.144	4.006	0	40	CIAB	
Cc1cc(C)nc(Nc2ccc(SC(F)F)cc2)n1	5613443	IABPFWDLQXPEHB-UHFFFAOYSA-N	281.331	4.152	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)nc1	5688892	QSNIFPHIPQZLKI-UHFFFAOYSA-N	285.416	4.322	0	40	CIAB	
CC1(C)N=C(c2ccccc2)[C@]2(c3ccccc3)N1C2(C)C	5757386	JRQNMGPQAWXIPM-AIBWNMTMSA-N	290.410	4.215	0	40	CIAB	
CC(C)(C)c1ccc(CSc2ncccn2)cc1	6563507	GCSZRFJLGDUZRX-UHFFFAOYSA-N	258.390	4.066	0	40	CIAB	
CCCn1c(NC(=O)c2sccc2C)nc2ccccc21	14626226	RUQBBPCLRSYWRQ-UHFFFAOYSA-N	299.399	4.069	0	40	CIAB	
Cc1ccc(NCc2cccc3[nH]ccc23)cc1C	15423568	WVDCCJYVTACNCL-UHFFFAOYSA-N	250.345	4.397	0	40	CIAB	
Cc1cccc(NC(=O)NCCCCc2ccccc2)c1	15934228	QTPSETXAOYTONC-UHFFFAOYSA-N	282.387	4.139	0	40	CIAB	
CCCOc1ccc(CN[C@H](C)CC)cc1Cl	20925540	RZKXOLRABYNBPK-LLVKDONJSA-N	255.789	4.017	0	40	CIAB	
Cc1cccc(C(=O)c2ccc(Br)cc2)c1C	34976652	ZMSXEUAOYASNSC-UHFFFAOYSA-N	289.172	4.297	0	40	CIAB	
CC(C)(C)c1cc(Cl)ccc1OCC1CCNCC1	42775335	FRHCOVCVPRTLBX-UHFFFAOYSA-N	281.827	4.016	0	40	CIAB	
CC(C)(C)c1ccc(-c2nc3ncccc3o2)cc1	73638989	LVECYUSZALPZEA-UHFFFAOYSA-N	252.317	4.187	0	40	CIAB	
COc1ccccc1Nc1nc(-c2ccoc2)cs1	96124508	OSPJFKWFQSGVPH-UHFFFAOYSA-N	272.329	4.155	0	40	CIAB	
FC(F)(F)c1cccc2c1[C@H]1C=C(Br)[C@@H]2O1	96171579	NYFKHWIYOJGVDJ-PSASIEDQSA-N	291.066	4.110	0	40	CIAB	
Fc1ccc([C@@H]2COc3cc(Cl)ccc3N2)cc1	96531214	RTOIOEONNUSWJS-ZDUSSCGKSA-N	263.699	4.025	0	40	CIAB	
CC(C)COc1ccc(C(=O)C(F)(F)F)cc1Cl	100796497	HUXQIBBSNVINLN-UHFFFAOYSA-N	280.673	4.120	0	40	CIAB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCC(=O)C[C@@]43C)[C@@H]1CCC2=O	118935768	LLBYDWXHLYKWDS-QJISAEMRSA-N	288.431	4.167	0	40	CIAB	
CSCCC(=O)c1ccc(-c2ccccc2)cc1	136525681	TWPDOPNRRCTDDY-UHFFFAOYSA-N	256.370	4.289	0	40	CIAB	
CCCC[C@H](C(=O)O)N1c2ccccc2[C@@H](C)CC1(C)C	223224038	FHBMPPQYQHNUNY-XJKSGUPXSA-N	289.419	4.422	0	40	CIAB	
C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]43C)[C@H]1CCC2=O	253617314	RAJWOBJTTGJROA-GFORQDNWSA-N	288.431	4.167	0	40	CIAB	
Cc1nc(SCc2ccc(F)cc2)nc2c1CCCC2	409269479	CDUVROAWFYQXRC-UHFFFAOYSA-N	288.391	4.095	0	40	CIAB	
CCOc1ccccc1CNc1ccc(Cl)cc1	479723	QPJCAFXYDVYWRM-UHFFFAOYSA-N	261.752	4.351	0	40	CIAB	
Cc1ccccc1NC(=O)c1ccc(C(C)C)cc1	483066	YOPPRWHVNRZMCU-UHFFFAOYSA-N	253.345	4.371	0	40	CIAB	
FC(F)(F)c1cnc(Cc2ccccc2)c(Cl)c1	1388042	SKHCNGRAICVZOO-UHFFFAOYSA-N	271.669	4.345	0	40	CIAB	
Sc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2	2692347	IRJZSFGESSYMLG-UHFFFAOYSA-N	292.363	4.129	0	40	CIAB	
Clc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccco1)N2	3642813	YQMGMFNVMXLSPT-VQISRLSMSA-N	275.735	4.177	0	40	CIAB	
COc1ccc2nc(Nc3ccccc3)sc2c1	4061292	WFUYZYIHKRUKFV-UHFFFAOYSA-N	256.330	4.049	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1nc2c(s1)CCCC2	4558843	AGXHYQZSBZDPHK-LLVKDONJSA-N	280.437	4.177	0	40	CIAB	
COc1ccccc1CSc1nc2cc(C)ccc2[nH]1	6292214	XBIARNBISKVSSQ-UHFFFAOYSA-N	284.384	4.172	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2ccc(F)cc2F)cc1	6372533	NSBPAZHAWZAXCB-UHFFFAOYSA-N	275.298	4.341	0	40	CIAB	
Cc1cccc(C)c1NC(=O)Cn1c(C)cc2ccccc21	6614478	INUCVFIOBXZTJH-UHFFFAOYSA-N	292.382	4.205	0	40	CIAB	
CCc1ccccc1NC(=O)c1ccc2ccccc2n1	6852242	LSQGTIIYMIIFNF-UHFFFAOYSA-N	276.339	4.050	0	40	CIAB	
c1ccc(Cc2nc(-c3ccc4c(c3)OCO4)cs2)cc1	8042401	RUOOBMQAHHSZBX-UHFFFAOYSA-N	295.363	4.130	0	40	CIAB	
O=C(Nc1ccc(F)c(F)c1)c1ccc2c(c1)CCCC2	8077358	OXKIGEJMFZCONO-UHFFFAOYSA-N	287.309	4.096	0	40	CIAB	
C[C@@]12CC[C@H]3c4ccccc4CC[C@@H]3[C@@H]1CCC2=O	8242870	LGHBWDKMGOIZKH-NBOOPKSLSA-N	254.373	4.112	0	40	CIAB	
CSc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1	8496840	VZYUSYLZTYHMEI-UHFFFAOYSA-N	287.472	4.467	0	40	CIAB	
CCCCc1ccc(Nc2cc(C)nc(C)n2)cc1	11907766	FQELULSDUPMATI-UHFFFAOYSA-N	255.365	4.180	0	40	CIAB	
CCc1nc2ccccc2n1CCCOc1ccc(C)cc1	12413602	UGTKCJZAXWFTIW-UHFFFAOYSA-N	294.398	4.376	0	40	CIAB	
Cc1cc(C)c(NC(=O)c2cc(F)ccc2F)c(C)c1	12768770	UBQRJKRMEFVAQN-UHFFFAOYSA-N	275.298	4.142	0	40	CIAB	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=S)Nc1ccccc1	13618016	XCAWOSGWRVANRL-KBMXLJTQSA-N	290.476	4.434	0	40	CIAB	
CC(C)c1ccccc1Oc1ccccc1C(=O)O	20007500	IXEXADDSRPAPMO-UHFFFAOYSA-N	256.301	4.301	0	40	CIAB	in-vitro
Nc1ccc2[nH]c(C(c3ccccc3)c3ccccc3)nc2c1	22124689	OEXYCKMTYYHADW-UHFFFAOYSA-N	299.377	4.325	0	40	CIAB	
C[C@@H](c1ccccc1)N1CCN([C@H](C)c2ccccc2)CC1	22910898	FQNIOAVLCZLWON-HDICACEKSA-N	294.442	4.126	0	40	CIAB	in-vitro
Fc1ccc(-c2nc(CN3CCc4ccccc43)co2)cc1	40051271	DNHVIFYOQOGFMQ-UHFFFAOYSA-N	294.329	4.043	0	40	CIAB	
Cc1cc(CSc2cc(C)c3ccccc3n2)no1	48311323	FIAIFBUTKHJCSR-UHFFFAOYSA-N	270.357	4.132	0	40	CIAB	
CC(C)[C@@H](/C=C/c1ccccc1)NC(=O)OC(C)(C)C	72207770	QLEFDBHVJORYDZ-AYJWMTRPSA-N	275.392	4.249	0	40	CIAB	
O=C(O)c1ccccc1Nc1ccnc2c(Cl)cccc12	78401452	RDAPEKFZDHPHMK-UHFFFAOYSA-N	298.729	4.330	0	40	CIAB	
Cc1cc(-c2csc(Nc3ncccc3C)n2)c(C)o1	96124484	DLBARIOOULNCGP-UHFFFAOYSA-N	285.372	4.467	0	40	CIAB	
CC1(C)CCCN1C(=O)C[C@H](c1ccccc1)C(F)(F)F	96403941	NBRRSRPXPKIBGI-CYBMUJFWSA-N	299.336	4.124	0	40	CIAB	
O=C(/C=C\Nc1ccccc1)c1ccc(Cl)cc1	100395455	VZCSLOHTERTVCE-KHPPLWFESA-N	257.720	4.149	0	40	CIAB	
Cc1ccc(NC(=O)[C@@]23CC[C@](C)(C(=O)C2)C3(C)C)c(C)c1	100931868	ZEKSWRWUBYRUEV-RTBURBONSA-N	299.414	4.027	0	40	CIAB	
C/C(=C\C(=S)Nc1ccccc1)NCc1ccccc1	220249232	JAKMHDKBOQBIPS-WYMLVPIESA-N	282.412	4.120	0	40	CIAB	
CC[C@@H](C)n1c(Cc2ccc(C)cc2)ccc1C(=O)OC	226029558	GVJRSCXTSDUKER-CQSZACIVSA-N	285.387	4.145	0	40	CIAB	
CCNc1ccc(-c2nc3cc(CC)ccc3o2)cc1	226284578	WYVKRUBLRCCGRP-UHFFFAOYSA-N	266.344	4.489	0	40	CIAB	
C[C@@H](C(=O)Nc1ncc(-c2ccccc2)s1)C(C)(C)C	523715327	DKAUFPSKVZWUFM-NSHDSACASA-N	288.416	4.431	0	40	CIAB	
CCCC[C@H](CC)C(=O)c1ccc(F)cc1OC	575357265	BBNKQBSLIKQADG-NSHDSACASA-N	252.329	4.233	0	40	CIAB	
CCC(=O)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	578737	WLSWCVOQLQTJEC-UHFFFAOYSA-N	288.730	4.152	0	40	CIAB	
FC(F)(F)c1ncc(Cl)c(Cl)c1Cl	1511390	VUTUIKIUTZWSCN-UHFFFAOYSA-N	250.434	4.061	0	40	CIAB	biogenic
CC1=CC(C)(C)N=C(S)N1c1cccc(Cl)c1	1681641	HSKCSMAIVPLPLJ-UHFFFAOYSA-N	266.797	4.128	0	40	CIAB	
CC(=O)c1ccc(Nc2nc3ccccc3s2)cc1	3268208	GUPDDDSFYSEZTD-UHFFFAOYSA-N	268.341	4.243	0	40	CIAB	
CC[C@]1(Cc2ccccc2)NN=C(Cc2ccccc2)S1	5468374	UUSWWABFLIWSFP-SFHVURJKSA-N	296.439	4.228	0	40	CIAB	
CC1CCC(NC(=O)Nc2ccc(Cl)cc2)CC1	6263605	FFVVVLVIEOSYRX-UHFFFAOYSA-N	266.772	4.040	0	40	CIAB	
CCOc1ccc(C(=O)Nc2ccccc2Cl)cc1C	13582284	MMYUZXIGKTYOFV-UHFFFAOYSA-N	289.762	4.299	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=S)Nc2ccccc2)c(C)c1	13931342	GXRLGKMUEPOUEK-CQSZACIVSA-N	284.428	4.351	0	40	CIAB	
c1ccc2oc(-c3csc(NC4CC4)n3)cc2c1	14182869	VFFXGZKJYHMXFO-UHFFFAOYSA-N	256.330	4.131	0	40	CIAB	
Nc1cc(Cl)ccc1Oc1cccc(Br)c1	21814111	VOYKJRIXBPRKDN-UHFFFAOYSA-N	298.567	4.477	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(Cl)cc2F)c(Cl)n1	36393497	ZTJDWONOHFKNPT-UHFFFAOYSA-N	299.132	4.088	0	40	CIAB	
CCCCCNC(=O)Nc1cccc(-c2nccs2)c1	40157243	CVAKWLRBSBFRMG-UHFFFAOYSA-N	289.404	4.122	0	40	CIAB	
CCCCCCc1ccc(C(=O)c2ccccn2)cc1	43210483	NWBHFRJJBZEATD-UHFFFAOYSA-N	267.372	4.435	0	40	CIAB	
Cc1ccc(NC(=O)Nc2ccc(C)c(F)c2)cc1C	51354178	VGGGLRULPKUUEG-UHFFFAOYSA-N	272.323	4.395	0	40	CIAB	
O=C(Nc1ccncc1)N1CCC[C@H]1CC1CCCCC1	57984816	PBBOODCQMBVZAJ-INIZCTEOSA-N	287.407	4.048	0	40	CIAB	
CCC(C)(C)NCc1ccc(OCc2cscn2)cc1	58263908	GPMNNQINFSTEBW-UHFFFAOYSA-N	290.432	4.000	0	40	CIAB	
Cc1ccc(C(=O)Nc2c(N)cccc2Cl)cc1Cl	63021062	DZULFGSCXOEFLS-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
C[C@]12C[C@H]3[C@@H](C=C[C@@H]1C2(Cl)Cl)C3(Cl)Cl	71785885	BIOGEJDBBKRXFH-KVPKETBZSA-N	272.002	4.176	0	40	CIAB	
Cc1ccc(C=O)c(OCc2ccc(F)cc2Cl)c1C	95095149	NXIWMEYCLYLSOD-UHFFFAOYSA-N	292.737	4.487	0	40	CIAB	
Cc1cc(OCC(C)C)cc(C)c1C(=O)C(F)(F)F	95732759	WJWULSCHHZGTOD-UHFFFAOYSA-N	274.282	4.083	0	40	CIAB	
CC[C@H](NC(=O)Cc1ccc(C)c(C)c1)c1ccc(C)cc1	216413198	SCFZPSYLGBZADC-IBGZPJMESA-N	295.426	4.422	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)Cc1ccc(Cl)cc1F	225115729	NAUZNRUOCKEINA-GFCCVEGCSA-N	299.817	4.354	0	40	CIAB	
CC(C)C[C@H](N)COc1ccccc1Oc1ccccc1	585263888	BSMFPHAFYFTXBU-HNNXBMFYSA-N	285.387	4.231	0	40	CIAB	
c1ccc(C2=NC23c2ccccc2-c2ccccc23)cc1	1000243	BOLIYAAGEVQMLU-UHFFFAOYSA-N	267.331	4.414	0	40	CIAB	
c1ccc(CCSc2nccn2-c2ccccc2)cc1	1389978	VARJAHYAMWUYFI-UHFFFAOYSA-N	280.396	4.207	0	40	CIAB	
CSc1nc2c(c(Sc3ccccc3)n1)CCCC2	1392625	CNVXWBMIIJYRQY-UHFFFAOYSA-N	288.441	4.229	0	40	CIAB	
Cc1cccc(CCC(=O)c2ccc(F)cc2)c1C	2517439	GHXKFZGXTNYLFL-UHFFFAOYSA-N	256.320	4.258	0	40	CIAB	
S=C(Nc1ccc(Cl)cc1)N1CCc2ccccc21	2694894	AXWGRQNVZJJROP-UHFFFAOYSA-N	288.803	4.100	0	40	CIAB	
CCC[C@@H]1O[C@@H]([C@@H]2CC=CC[C@@H]2C)OC[C@@H]1CC	4536900	MQUCAARNFQTOPD-QMHWVQJVSA-N	252.398	4.157	0	40	CIAB	
CC(C)CCC[C@@H](C)Nc1ncnc2sccc12	6541621	HCSNPIOVATZCMA-LLVKDONJSA-N	263.410	4.318	0	40	CIAB	
Cc1ccc(CN(Cc2ccco2)C(=O)c2ccco2)cc1	6810678	GQNKOIBCZVEVOS-UHFFFAOYSA-N	295.338	4.024	0	40	CIAB	
CCc1ccc2nc(NC(=O)C[C@H]3C=CCC3)sc2c1	6937940	LCXUPHGVLCWBSB-LBPRGKRZSA-N	286.400	4.154	0	40	CIAB	
CCOc1ccc(NC(=O)C(C)(C)c2ccccc2)cc1	7639591	BAUCANWRPDFYQY-UHFFFAOYSA-N	283.371	4.002	0	40	CIAB	
O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@H]1CC=CCC1	7735336	FCRGPDAPKGNWLL-ZDUSSCGKSA-N	299.370	4.023	0	40	CIAB	
CCc1ccc(NC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1	13325338	CZKLALLOVRMKEL-STQMWFEESA-N	260.381	4.044	0	40	CIAB	
Cc1ccc(F)c(NC(=S)Nc2ccc(F)cc2F)c1	13840263	OGMZSEUFAVHWJQ-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
Cc1ccc(C)c(NCc2cccc3[nH]ccc23)c1	15423566	CQZXHDYLTUEUPN-UHFFFAOYSA-N	250.345	4.397	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)Nc1ccnc(Cl)c1	16399003	AIWFRHVAQCSGSJ-UHFFFAOYSA-N	282.130	4.032	0	40	CIAB	
CC[C@@H](C)O[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1	19799758	NWCBKPUVAZMPLG-AUUYWEPGSA-N	295.382	4.156	0	40	CIAB	
CCOC(=O)c1ccc(-c2nc3ccccc3s2)cc1	20136178	VYIGVSONZGPLAF-UHFFFAOYSA-N	283.352	4.140	0	40	CIAB	
COc1c(N)cc(-c2nc3cc(C)ccc3o2)cc1Cl	26509118	RRIGIBJSAJZPCG-UHFFFAOYSA-N	288.734	4.047	0	40	CIAB	
CC(C)=CC(=O)Nc1ccc(Nc2ccccc2)cc1	40049167	GDLUUEKQYVCXKF-UHFFFAOYSA-N	266.344	4.335	0	40	CIAB	
Cc1ccsc1C(=O)c1ccc(Cl)cc1F	42728615	PFIPPKFLQREUSW-UHFFFAOYSA-N	254.713	4.080	0	40	CIAB	in-vitro
CCC(CC)CN(CC)C(=O)Cc1cccc2cccnc12	46973439	PVPSCVAFNPTWRT-UHFFFAOYSA-N	298.430	4.062	0	40	CIAB	
Cc1ccc(CN(C)Cc2ccc(C)s2)s1	49581126	AAWOETOSSXXMRG-UHFFFAOYSA-N	251.420	4.058	0	40	CIAB	in-vitro
CC(C)(C)OC(=O)NC(C)(C)c1cccc(Cl)c1	67802714	MJHKRCWQUZNZAC-UHFFFAOYSA-N	269.772	4.100	0	40	CIAB	
CN1CCC[C@H]1c1cccnc1SC1CCCCC1	72217287	BDMYZWIPZQZZMY-HNNXBMFYSA-N	276.449	4.273	0	40	CIAB	
FC(F)(F)c1ccccc1CNCc1cccs1	85891719	ZKNGJBXQYQPZDR-UHFFFAOYSA-N	271.307	4.057	0	40	CIAB	
ClC1(c2ccc(Br)cc2)[C@H]2C=C[C@H]1CC2	104127306	MZKPEXHKEHQBHZ-UWVGGRQHSA-N	283.596	4.479	0	40	CIAB	
COc1cccc(-c2nc3cc(C)cc(Cl)c3[nH]2)c1	216916501	JPWNLERAWMJVOT-UHFFFAOYSA-N	272.735	4.200	0	40	CIAB	
CC[C@H](NC(=O)c1cc(C)ccc1C)c1ccccc1	225267327	BJGOAJJKYDLBNT-KRWDZBQOSA-N	267.372	4.185	0	40	CIAB	
O=C(c1cccs1)c1ccc(Cl)cc1Cl	1569034	FRBMJSIHNXZPBP-UHFFFAOYSA-N	257.141	4.286	0	40	CIAB	
c1ccc(CO[C@H](CN2CCCCC2)c2ccccc2)cc1	1707038	UKXKDNNCANFLIW-HXUWFJFHSA-N	295.426	4.430	0	40	CIAB	
CCOP(=O)(OCC)O[C@H]1CCCC[C@@H]1SCC	1719960	XOYVJZYUINCQDU-RYUDHWBXSA-N	296.369	4.248	0	40	CIAB	
C[C@H]1CCCC[C@H]1NC(=O)CSc1ccccc1Cl	3380545	BHYVFEVXHVCGFZ-WCQYABFASA-N	297.851	4.127	0	40	CIAB	
CCC[C@@H]1Oc2ccccc2[C@@H]2CC(c3cccs3)=NN12	4854209	BGQSGRPWZNOGTQ-YOEHRIQHSA-N	298.411	4.418	0	40	CIAB	
CCCCN(CCCC)C(=O)c1cc(Cl)ccc1OC	5465441	PZAYATQSKFMLSG-UHFFFAOYSA-N	297.826	4.391	0	40	CIAB	
Cc1ccc(/C=C/C(=O)N[C@@H](C)c2ccc(F)cc2)cc1	7304036	JPOIREYUWNSKGS-GMMCIKNFSA-N	283.346	4.025	0	40	CIAB	
Cc1ccccc1-c1nc2ccc(NC(=O)C3CC3)cc2o1	8188634	RZFSPCYREKMVIJ-UHFFFAOYSA-N	292.338	4.152	0	40	CIAB	
Cc1cc(-c2ccc3c(c2)OCCCO3)nc2ccccc12	8194699	LSKVOGMVNSFRTP-UHFFFAOYSA-N	291.350	4.372	0	40	CIAB	
c1ccc([C@@H]2[C@@H](NCc3ccncc3)[C@@H]3CCCC[C@H]32)cc1	19373882	HHQIZBCPNJJMHI-ZRNYENFQSA-N	292.426	4.144	0	40	CIAB	
CC[C@@H](NC(=O)[C@@H](C)Oc1ccccc1C)c1ccccc1	36562679	LWWNCYQKAFXIDZ-NVXWUHKLSA-N	297.398	4.030	0	40	CIAB	
c1cc(Cn2cccn2)cc(NC2CCCCCCC2)c1	37125524	XXQJTMWEXXZWOU-UHFFFAOYSA-N	283.419	4.456	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(F)cc2Cl)c(C)c1	37356731	PTBREPXXODYUBY-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
COc1ccccc1[C@@H]1Nc2ccccc2[C@@H]2OCCC[C@H]12	38274365	ZBMVKSFFPCPOBM-MNEFBYGVSA-N	295.382	4.330	0	40	CIAB	
Cc1cc(Cl)nc(COc2ccc(C(C)C)cc2)n1	58043406	ILNBVEHDGINUFP-UHFFFAOYSA-N	276.767	4.141	0	40	CIAB	
CSc1nc(O)c2scc(-c3ccccc3C)c2n1	62591977	ZBVYBOZQVBHQRE-UHFFFAOYSA-N	288.397	4.094	0	40	CIAB	
CC[C@@H](C)Nc1ccc([C@@H]2CCCCN2CC(C)C)cn1	72213543	IOTUCYFNAHBCEW-WBVHZDCISA-N	289.467	4.475	0	40	CIAB	
Cc1ccc(C(=O)c2c(N)sc3c2[C@H]2CC[C@H]3C2)cc1	100483459	BQLUPNHFNDBXIG-RYUDHWBXSA-N	283.396	4.234	0	40	CIAB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2c[nH]c3ccccc23)C1	101438553	RNBNCLUSOOUPDD-ORAYPTAESA-N	296.414	4.209	0	40	CIAB	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cc1cccc2ccccc12	105926242	DKHQGZKYJKADBF-ZRGWGRIASA-N	295.426	4.323	0	40	CIAB	
Cc1cc(C)cc(C(=O)N2[C@H]3CC[C@H]2CC(=C2CC2)C3)c1	1776008504	ITERDMFKCUVJIS-ROUUACIJSA-N	281.399	4.161	0	40	CIAB	
CCc1cc(=O)oc2cc(OCc3ccccc3F)ccc12	82562	NEZTXYFGCXBQPZ-UHFFFAOYSA-N	298.313	4.074	0	40	CIAB	
N#CN(Cc1ccccc1Cl)Cc1ccccc1Cl	1384660	DOHQGWASJBIZKA-UHFFFAOYSA-N	291.181	4.477	0	40	CIAB	
O=C(CCCCCC1CCCCC1)OC[C@H]1CCCO1	1566586	ORHYMGXZCGBINK-MRXNPFEDSA-N	282.424	4.239	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1ccccc1C	2378876	ACGXXBOLHGZQJA-UHFFFAOYSA-N	276.376	4.081	0	40	CIAB	
Cc1[nH]c2c(C)cccc2c1[C@H]1Cc2ccccc2N1	3589755	QICRMZOLZDQNRS-MRXNPFEDSA-N	262.356	4.494	0	40	CIAB	
COn1c(-c2ccccc2Cl)nc2ccc(Cl)cc21	4024907	ZQXZNDRHVWJZJV-UHFFFAOYSA-N	293.153	4.069	0	40	CIAB	
Cc1ccc(NC(=O)CSc2ccc(C)cc2)cc1	4263043	NASGYVUKWXLZCO-UHFFFAOYSA-N	271.385	4.034	0	40	CIAB	
CCCCCC[C@H](C)NC(=O)c1ccc(Cl)cc1	4738946	BXHATBNESKGPHM-LBPRGKRZSA-N	267.800	4.429	0	40	CIAB	
CCCCN(CCCC)[C@H](C)[C@H](O)c1ccccc1	4975431	BRRGNOFUBFINSX-WBVHZDCISA-N	263.425	4.011	0	40	CIAB	
CC1(C)C[C@H](Cc2ccccc2)C(=O)c2ccccc21	5105005	GHWUOQGZZWRIOI-HNNXBMFYSA-N	264.368	4.410	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cn(C)c3ccccc23)cc1F	5265853	FHKLALQVOIEEGU-UHFFFAOYSA-N	297.333	4.270	0	40	CIAB	
N=C1NC(c2ccccc2)=C[C@@H](c2ccccc2)S1	5947666	DECPAAQMLGSSCC-HNNXBMFYSA-N	266.369	4.040	0	40	CIAB	
Oc1cccc(C2(N3CCCCC3)CCCCC2)c1	6092461	AMSXTZUCNOKUEN-UHFFFAOYSA-N	259.393	4.038	0	40	CIAB	
CC(C)(C)c1ccc(-c2cc(=O)c3ccc(N)cc3o2)cc1	9573773	TZWUZWVJKGJGDP-UHFFFAOYSA-N	293.366	4.340	0	40	CIAB	biogenic
COc1cccc([C@@H]2CCCN2C(=O)Nc2ccccc2)c1	10410501	ATSZGLONHIMUJY-KRWDZBQOSA-N	296.370	4.064	0	40	CIAB	
O=C(Nc1ccc(F)cc1)C1(c2cccs2)CCCC1	12157658	VZZYNSUDACUANW-UHFFFAOYSA-N	289.375	4.338	0	40	CIAB	
Cc1ccccc1[C@H](Sc1nncn1C)c1ccccc1	12895502	DLFDTTCCYOXJAJ-MRXNPFEDSA-N	295.411	4.005	0	40	CIAB	
COc1ccc(OC)c([C@@H](C)Nc2ccc(C)c(C)c2)c1	19920192	HBTRAZPVDIDEHG-CQSZACIVSA-N	285.387	4.494	0	40	CIAB	
Nc1nc(-c2ccc(-c3cccc(F)c3)s2)cs1	27913956	OSFJWVZSQFUGAL-UHFFFAOYSA-N	276.361	4.260	0	40	CIAB	
Cc1occc1C(=O)Nc1cc(Cl)cc2cccnc12	32753684	HRYRUBFEACDRDT-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
CC(C)=C[C@H]1[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1(C)C	32843353	FALMTUUXFHGCDJ-CABZTGNLSA-N	297.320	4.281	0	40	CIAB	
CCC[C@@H](C)C(=O)Nc1ccc(-c2nccs2)cc1	32983579	MAPQTNTXANJZJP-LLVKDONJSA-N	274.389	4.185	0	40	CIAB	
CC[C@H](C(=O)c1ccc(OC)c(OC)c1)c1ccccc1	37359949	VFLMCLNJOZKGET-HNNXBMFYSA-N	284.355	4.080	0	40	CIAB	
Cc1ccc(CN(C(=O)CCc2cccs2)C2CC2)cc1	40070350	RVUAQJUCDIFKSB-UHFFFAOYSA-N	299.439	4.180	0	40	CIAB	
C[C@@H]1C[C@H]1C(=O)Nc1ccccc1Sc1ccccc1	48331397	WCFVNJVZCMBAGH-TZMCWYRMSA-N	283.396	4.432	0	40	CIAB	
Cc1cc2ncc(-c3c[nH]c4ccccc34)nc2cc1C	77024288	OCDDPPOFFHBGEJ-UHFFFAOYSA-N	273.339	4.395	0	40	CIAB	
Fc1cccc(SCc2ccc(F)c(F)c2)c1	95733227	ZQPOAJGNEBSJBW-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
CC(C)(C)c1nc(Cl)c2cc(Br)ccc2n1	199564225	LGHJPIZBRMOLBV-UHFFFAOYSA-N	299.599	4.343	0	40	CIAB	
CC[C@@H](NC(=O)C1CCCC1)c1ccc(C)cc1C	225369583	DBRKSSQDTYKZGT-MRXNPFEDSA-N	259.393	4.061	0	40	CIAB	
CCC[C@@H](C)C(=O)c1ccc(Br)cc1F	233272330	BGMCWRPVYVBEGV-MRVPVSSYSA-N	273.145	4.207	0	40	CIAB	
CC(C)[C@@H]1CC[C@@H](C)[C@](O)(CCc2ccccc2)C1	245240140	OLFOYXTWBOZBQG-NXHRZFHOSA-N	260.421	4.443	0	40	CIAB	
S=c1sc2c(s1)S[C@@H]1C=CC[C@@H]1S2	71408	NLJQLWTVZKGQKU-UHNVWZDZSA-N	262.471	4.434	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1ccc2ncsc2c1	105402	UMKSEQLCCVJTRG-UHFFFAOYSA-N	288.759	4.202	0	40	CIAB	
O=C(Nc1nc(-c2ccccc2)cs1)c1cccc(F)c1	176858	WWSTYAVWZLIGKL-UHFFFAOYSA-N	298.342	4.202	0	40	CIAB	
CCOC(=O)[C@@H](c1ccccc1)[C@@H](C)c1ccccc1	1632659	MPHDMYFGULPVHB-WMLDXEAASA-N	268.356	4.137	0	40	CIAB	
O=C(/C=C/c1ccccc1)Nc1nc2c(F)cccc2s1	2714004	YCVFIXZYLXTXCK-MDZDMXLPSA-N	298.342	4.087	0	40	CIAB	
CNC(=O)N(Cc1ccccc1)Cc1ccc(C(C)C)cc1	4131045	TZCAIAKONJXQSA-UHFFFAOYSA-N	296.414	4.152	0	40	CIAB	
CC[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(F)cc3)=NN12	5529173	JITIOPOAFPTMJK-WMZOPIPTSA-N	296.345	4.105	0	40	CIAB	
Cc1cc(C)c(Nc2ncnc3sccc23)c(C)c1	5687641	HVJUCASJUPOBKD-UHFFFAOYSA-N	269.373	4.360	0	40	CIAB	
Cc1cc(C)c(-c2csc(NC3CC3)n2)cc1C	7274502	RKOQPQPVGRMIRW-UHFFFAOYSA-N	258.390	4.310	0	40	CIAB	
CCc1ccccc1NC(=O)NCc1ccccc1Cl	8088556	TZYWSZYCPWJBDM-UHFFFAOYSA-N	288.778	4.224	0	40	CIAB	
O=C(CCCc1c[nH]c2ccccc12)Nc1ccccc1F	8133210	PWBFRCABYXNKQA-UHFFFAOYSA-N	296.345	4.268	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc3ncsc3c2)cc1C	10217229	BNIHTSDWKVKODJ-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
CC[C@@H](CNC(=O)Nc1ccc(C)cc1)c1ccccc1	18181926	PPGUNIFXXLTGTM-HNNXBMFYSA-N	282.387	4.310	0	40	CIAB	
COc1cccc(NCc2c(C)cc(C)cc2C)c1	20566216	BBPCIESHHKCGDA-UHFFFAOYSA-N	255.361	4.233	0	40	CIAB	
CC[C@H](NC(=O)c1ccc(Cl)cc1)c1ccccc1	36562533	PXSCZCRXADZZKA-HNNXBMFYSA-N	273.763	4.221	0	40	CIAB	
Fc1cccc(-c2cc(C(F)(F)F)cnc2S)c1	47204707	SACNRPWFEYLHJI-UHFFFAOYSA-N	273.254	4.195	0	40	CIAB	
Cc1nc(Cl)c2scc(-c3ccc(F)cc3)c2n1	49874083	DUEYRERCMZVQMJ-UHFFFAOYSA-N	278.739	4.459	0	40	CIAB	
C[C@@H](Sc1nncs1)c1ccc(F)c(Cl)c1	59928544	WAYIRTUNXKSMQX-ZCFIWIBFSA-N	274.773	4.184	0	40	CIAB	
Nc1cc(-c2ccc(Cl)cc2Cl)ccc1F	95698980	DVMKNTXPHKKNTH-UHFFFAOYSA-N	256.107	4.382	0	40	CIAB	
C[C@@]12CCC[C@@H]1[C@@H]1C[C@@H]3C=CC[C@](C)(C3=O)[C@@H]1CC2	104131256	HJBICSUPHUCGEQ-ZUHXYLFWSA-N	258.405	4.374	0	40	CIAB	
Cc1cc(C(=O)C(F)(F)Br)cc(C)c1Cl	382710848	YISORBABDUKOND-UHFFFAOYSA-N	297.526	4.127	0	40	CIAB	
Fc1cc(C(F)(F)F)c(Cl)cc1Br	575675654	LWISGFGTKUIGLM-UHFFFAOYSA-N	277.442	4.260	0	40	CIAB	
Clc1cc(Cl)cc(-c2cccc([C@@H]3CCCN3)n2)c1	2037873366	DPLPBHZHBXLDMH-AWEZNQCLSA-N	293.197	4.480	0	40	CIAB	
S=c1[nH]c2c(Cl)c(Cl)c(Cl)cc2o1	58795	LYAOHUVQTBMDDG-UHFFFAOYSA-N	254.525	4.451	0	40	CIAB	
CC(C)CC(=O)Nc1ccccc1-c1ccccc1	1706691	AGVHQHNPCTYIDJ-UHFFFAOYSA-N	253.345	4.338	0	40	CIAB	
O=C(CCc1ccccc1)c1ccc(Cl)cc1F	2516345	NDNJTKVPDLZCLV-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
Cc1cccc(C(=O)Nc2nc3ccc(C)cc3s2)c1	3218519	AMPPAPRVWBLXDT-UHFFFAOYSA-N	282.368	4.165	0	40	CIAB	
CCC[C@@](C)(C(C)=O)C(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C	3846420	NJPSIRBHIZWYBR-KBEGMRNHSA-N	296.451	4.386	0	40	CIAB	
CC1CCC(NC(=S)Nc2ccccc2Cl)CC1	6263622	GTHASYLAAVEEAA-UHFFFAOYSA-N	282.840	4.205	0	40	CIAB	
CC(C)(C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1	7688709	RQEGEHAETMGVBH-UHFFFAOYSA-N	296.342	4.073	0	40	CIAB	
O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)cc1F	7953210	NWWIJEZTYVDECV-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
Cc1cccc(CC(=O)Nc2ccc3ccccc3c2)c1	8382899	FDTNTWBLKPJGEL-UHFFFAOYSA-N	275.351	4.329	0	40	CIAB	
CCn1c2ccccc2n2cc(-c3ccc(F)cc3)nc12	8467246	HWBJSIPTXQWMIE-UHFFFAOYSA-N	279.318	4.115	0	40	CIAB	
Clc1ccc(Cl)c(-c2ccc(Cl)nn2)c1	11567907	SYJDFSHSCUTPMK-UHFFFAOYSA-N	259.523	4.104	0	40	CIAB	
CC(C)Oc1ccc(NC(=S)Nc2ccccc2)cc1	14646130	MYPZENOWAFRXCI-UHFFFAOYSA-N	286.400	4.283	0	40	CIAB	
Cc1ccc([C@H](C)NC(=O)Cc2cc(C)ccc2C)cc1	22519869	WTUKPCSLUDQRNJ-INIZCTEOSA-N	281.399	4.032	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)c1c[nH]c2ccccc12	24765009	HQUXEKQMNWXLBQ-UHFFFAOYSA-N	284.746	4.382	0	40	CIAB	
CCSCc1ccc(CN[C@@H](C)Cc2ccccc2)o1	31771467	RSGYZXDOXLWQTA-AWEZNQCLSA-N	289.444	4.254	0	40	CIAB	
C[C@@H](Sc1nnc(C2CC2)n1C1CC1)c1ccccc1	32739699	GPDSMOYKYNOWAW-LLVKDONJSA-N	285.416	4.344	0	40	CIAB	
CCc1ccc(OCc2nc3cc(C)cc(C)c3[nH]2)cc1	33327185	LHZUBJHDHCIHPD-UHFFFAOYSA-N	280.371	4.321	0	40	CIAB	
Nc1ccc(Cl)c(-c2nc3ccc(F)cc3s2)c1	45920008	CWZXPULIHGYORZ-UHFFFAOYSA-N	278.739	4.338	0	40	CIAB	
Cc1ccc(C(=O)c2cnc3cc(Cl)ccc3c2O)cc1	67340912	TUMLIIQPCPUFMW-UHFFFAOYSA-N	297.741	4.133	0	40	CIAB	
Clc1ccc(SC[C@H]2CCCNC2)c(Cl)c1	83297999	QOBQWJVMBRWZEA-VIFPVBQESA-N	276.232	4.085	0	40	CIAB	
c1ccc(CC[C@@H]2CCCN2c2nc3ccccc3o2)cc1	84528504	YSWMFYXKKNDALC-INIZCTEOSA-N	292.382	4.429	0	40	CIAB	
Cc1cccc(NC(=O)c2ccccc2Cl)c1F	84847475	CGLAJMGTYGMLKW-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CC[C@H](N[C@H](CC)c1ccc(F)cc1)c1ccncc1	97228409	RVPNYVJWZXUTGK-SJORKVTESA-N	272.367	4.413	0	40	CIAB	
CC(C)(C)Oc1ccc2c(Cl)c(C(=O)O)sc2c1	228935084	UVFQETDRIDGONQ-UHFFFAOYSA-N	284.764	4.430	0	40	CIAB	
Cc1ccc(C2=NN[C@]3(C[C@H]4C[C@H]3[C@H]3CCC[C@@H]34)S2)cc1	253565360	HQLRKYYGUPFETA-KCYAQADSSA-N	298.455	4.145	0	40	CIAB	
Cc1cc(-c2cc[nH]n2)c2c(c1)[C@H](C)CC(C)(C)N2	575422977	OQENSFPLDVPQCN-LLVKDONJSA-N	255.365	4.083	0	40	CIAB	
CCc1c(C(F)(F)F)nc2ccc(Cl)cc2c1O	685937903	ABLDGRHESZYOBA-UHFFFAOYSA-N	275.657	4.175	0	40	CIAB	
S=c1[nH]c2c(s1)[C@H]1c3ccccc3OC[C@@H]1CS2	103535	CQEDRLWGEKTFRY-GMSGAONNSA-N	293.438	4.052	0	40	CIAB	
Cc1cc(C)cc(OC(=O)c2cccc(Cl)c2)c1	129730	WCNJSKACAUJIJP-UHFFFAOYSA-N	260.720	4.176	0	40	CIAB	
N=C1c2ccccc2CN1c1cc(Cl)cc(Cl)c1	188315	XQWXRBZLRHMBFP-UHFFFAOYSA-N	277.154	4.339	0	40	CIAB	
Cc1cccc2nc(-c3cccnc3)c(NCCC(C)C)n12	417143	MRYBZFXCMLXSFY-UHFFFAOYSA-N	294.402	4.163	0	40	CIAB	
CC1(C)[C@@H](OC(=O)C(Cl)(Cl)Cl)[C@@]2(C)CC[C@@H]1C2	1689292	ZKHDTWGOUFEFQK-XLDPMVHQSA-N	299.625	4.115	0	40	CIAB	
CC(C)c1oc2ccccc2c1C(=O)c1ccc(O)cc1	1760376	XAQBOJLRKOBRFJ-UHFFFAOYSA-N	280.323	4.493	0	40	CIAB	biogenic,in-vitro
CCCCCNc1ncnc2sc3c(c12)CCCC3	2228721	AYBSXLCPFLRGNS-UHFFFAOYSA-N	275.421	4.172	0	40	CIAB	
Cc1c(F)cccc1NC(=O)Cn1c(C)cc2ccccc21	6044206	NQJKMSNQPZNYID-UHFFFAOYSA-N	296.345	4.036	0	40	CIAB	
CCC[C@@H](C(=O)OCCN1CCCC1(C)C)C1CCCC1	6381251	HXFJNSFVVSEVMC-MRXNPFEDSA-N	295.467	4.011	0	40	CIAB	
Cc1ccc(CC(=O)N[C@H](C)c2cccc(Cl)c2)cc1	8050418	UOZLVVWEWDXCTK-CYBMUJFWSA-N	287.790	4.068	0	40	CIAB	
Cc1ccc(C(=O)N[C@@H](C)c2cc3ccccc3o2)cc1	8062425	JANHJVFJBKLOOC-ZDUSSCGKSA-N	279.339	4.232	0	40	CIAB	
CC[C@H](CNC(=O)c1ccc(Cl)cc1)c1ccccc1	8407020	ROGKVLNFZHCUMW-CYBMUJFWSA-N	287.790	4.264	0	40	CIAB	
Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2c(C)cccc2C)c1	8558336	UQUYRHHHSAOQRM-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
COc1cccc2cc(C(=O)Nc3cccc(C)c3C)oc12	8960604	AIGDXQUTMHFMFS-UHFFFAOYSA-N	295.338	4.311	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1cc(Cl)ccc1F	12980078	FKLJATYPFLOTLO-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
O=C(NCc1ccccc1C(F)(F)F)Nc1ccccc1	13576472	HSPJMAQZOBCKKN-UHFFFAOYSA-N	294.276	4.027	0	40	CIAB	
CCCCN(C(=O)[C@H](C)Oc1ccccc1)c1ccccc1	20582784	FMCGNTMMELMMOJ-INIZCTEOSA-N	297.398	4.287	0	40	CIAB	
O=C(Cc1cccs1)Nc1c(Cl)cccc1Cl	28824957	WVCQOLHXNRSRJR-UHFFFAOYSA-N	286.183	4.236	0	40	CIAB	
CC(C)[C@H](C)NC(=O)Nc1ccccc1SC(F)F	43552771	DEYYAECJYYJEFY-VIFPVBQESA-N	288.363	4.167	0	40	CIAB	
CS[C@H](C)C(=O)N[C@@H](CC(C)(C)C)c1ccc(F)cc1	48286996	IZCOLRDCNANJQT-RISCZKNCSA-N	297.439	4.171	0	40	CIAB	
CC(C)(C)CC(C)(C)NC(=O)/C=C/c1ccccc1	57682118	VDHXDSVIPIBNJK-VAWYXSNFSA-N	259.393	4.031	0	40	CIAB	
CCn1nc(C)c(/C=C/c2nc3ccccc3s2)c1C	60370849	INVDNHLLEHQVFV-MDZDMXLPSA-N	283.400	4.300	0	40	CIAB	
CC(C)c1ccccc1NC(=O)N(C)[C@@H](C)c1cccnc1	68524363	LUDKZNATEAOPNH-AWEZNQCLSA-N	297.402	4.430	0	40	CIAB	
C[C@@H](CC(C)(C)c1ccccc1)NC(=O)C1CCCC1	70767651	QLZOTTRCKUWQAI-AWEZNQCLSA-N	273.420	4.049	0	40	CIAB	
Cc1cc(CSCc2cccc(C(F)(F)F)c2)no1	72277327	FWMILGAHOIOYNV-UHFFFAOYSA-N	287.306	4.435	0	40	CIAB	
Cc1ccc(-c2noc(-c3cccnc3Cl)n2)c(C)c1	89262751	DUTFSMCJBZRPJU-UHFFFAOYSA-N	285.734	4.069	0	40	CIAB	
C[C@H]1C[C@H]1c1nc(-c2cccnc2Oc2ccccc2)no1	89922322	FQKINWYCOVOHJZ-SMDDNHRTSA-N	293.326	4.047	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)CC1(CC(=O)O)CCCC1	95634106	LBMNZYNBLMZOHB-UHFFFAOYSA-N	294.778	4.256	0	40	CIAB	
Cc1ccnc(Nc2cccc(Cl)c2Cl)c1	228959370	IKCQQVAAZWSGDW-UHFFFAOYSA-N	253.132	4.440	0	40	CIAB	
CCCC1(c2nc(-c3cccc4[nH]ccc34)no2)CC1	546272510	LXHOKKMLMLYANN-UHFFFAOYSA-N	267.332	4.050	0	40	CIAB	
C[C@@H](CC(=O)c1ccc2c(c1)OCO2)CC(C)(C)C	575358656	XVKGMGNZLORUAM-NSHDSACASA-N	262.349	4.060	0	40	CIAB	
CC[C@@H](c1ccccc1)c1nc(-c2ccc(OC)cc2)n[nH]1	642882544	KKTNQGZILDGQNW-INIZCTEOSA-N	293.370	4.022	0	40	CIAB	
O=C(Nc1ccccc1Cl)Nc1cccnc1Cl	53028	LBMVIGHPTTVABL-UHFFFAOYSA-N	282.130	4.032	0	40	CIAB	
Cc1cccc(C(=O)c2c[nH]cc2-c2ccccc2)c1	340682	WKTYRWKTDNDTMG-UHFFFAOYSA-N	261.324	4.221	0	40	CIAB	
Cc1cc(C)c(NC(=O)[C@H](C)c2ccccc2)c(C)c1	1090263	NLTILDNVXBYYPE-OAHLLOKOSA-N	267.372	4.354	0	40	CIAB	
O=C(CCC1OCCCO1)c1ccccc1-c1ccccc1	2581257	MFSFZQPQAHNGBS-UHFFFAOYSA-N	296.366	4.080	0	40	CIAB	
O=C(/C=C/c1cccs1)N1CC=C(c2ccccc2)CC1	3410373	BYJFSXVXTKVJMD-CMDGGOBGSA-N	295.407	4.077	0	40	CIAB	
CC(=O)c1c(C)[nH]c(-c2csc(NCC(C)C)n2)c1C	3547665	CYDPLRBPOHVMNT-UHFFFAOYSA-N	291.420	4.026	0	40	CIAB	
CCCCCCSc1cc(C(N)=S)cc(Cl)n1	3851004	OWBUWEBSTQWLCZ-UHFFFAOYSA-N	288.869	4.042	0	40	CIAB	biogenic
O=C(Nc1ccc2sccc2c1)c1cccs1	4134730	CBCRVQZFCWVNLU-UHFFFAOYSA-N	259.355	4.215	0	40	CIAB	
Cc1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1	4330758	CIRURLQETZJTGQ-UHFFFAOYSA-N	296.395	4.474	0	40	CIAB	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)OC=CC[C@H]12	4983687	NZYKYLSOOKLWLA-AFRUPAAZSA-N	290.447	4.283	0	40	CIAB	
O=C(O)c1c(Cl)cccc1-c1nc2ccccc2s1	6062787	HXIVOULWOJXNAF-UHFFFAOYSA-N	289.743	4.315	0	40	CIAB	
c1ccc(-c2csc3ncnc(NCC4CC4)c23)cc1	6864611	AVBMXKDLJWFBCL-UHFFFAOYSA-N	281.384	4.180	0	40	CIAB	
CCOc1c(Cl)cc(CNC2CCCCC2)cc1OC	8253378	XLOALBBWKPJWDH-UHFFFAOYSA-N	297.826	4.170	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)Nc2onc3c2CCCC3)cc1	8612315	DSKNDVSZVLTKTC-UHFFFAOYSA-N	298.386	4.103	0	40	CIAB	
COc1cc(OC)cc(C(=O)c2ccc(C(C)C)cc2)c1	11631663	RZMAMGWCWRAPGV-UHFFFAOYSA-N	284.355	4.058	0	40	CIAB	
C[C@@H](NC(=O)c1cccc2ccccc12)c1ccccc1F	12799768	RSKQQBJVHQNNTR-CYBMUJFWSA-N	293.341	4.470	0	40	CIAB	
CC(C)c1ccc(NC(=O)N[C@H](C)c2ccccn2)cc1	13331900	FQFGBXAFQKMFLS-CYBMUJFWSA-N	283.375	4.088	0	40	CIAB	
CC(C)c1ccc(OCc2nc3cc(F)ccc3[nH]2)cc1	16904007	NAFJZZUXBMGSOS-UHFFFAOYSA-N	284.334	4.404	0	40	CIAB	
CC[C@H](C)Oc1ccc(C(=O)Nc2cccc(N)c2C)cc1	19736758	AQHGXZPLIAZIOY-LBPRGKRZSA-N	298.386	4.007	0	40	CIAB	
CC[C@@H](C)c1ccccc1OCC[C@H]1CCCCN1	20593606	OTSZIGMPFSZFLQ-HUUCEWRRSA-N	261.409	4.111	0	40	CIAB	
O=C(C[C@H]1C=CCC1)Nc1cccnc1Oc1ccccc1	32832657	IWBDXJYDZJQSPY-AWEZNQCLSA-N	294.354	4.169	0	40	CIAB	
O=C(Cc1ccccc1)c1c(Cl)cccc1Cl	38127020	ADIKZSZXUASABD-UHFFFAOYSA-N	265.139	4.419	0	40	CIAB	
C[C@@H](Sc1nc2ccccc2o1)c1cccnc1	40554075	ZCOKXICZYULSGF-SNVBAGLBSA-N	256.330	4.076	0	40	CIAB	
CCCCCc1ccc(C(=O)c2ccccn2)cc1	43210482	CJANXBBEIJYIOR-UHFFFAOYSA-N	253.345	4.045	0	40	CIAB	
C[C@H]1C[C@@H]1c1ccc(CCC(=O)N(C)C2CCCCC2)o1	53159718	RKLYIYVXKGASEQ-BBRMVZONSA-N	289.419	4.127	0	40	CIAB	
Cc1nc2cc(CSc3cc(F)ccc3F)ccc2[nH]1	95941658	GQNJQPUTWQUVPJ-UHFFFAOYSA-N	290.338	4.442	0	40	CIAB	
FC(F)(F)c1cccc2c1[C@@H]1C=C(Br)[C@@H]2O1	100645194	NYFKHWIYOJGVDJ-WCBMZHEXSA-N	291.066	4.110	0	40	CIAB	
C[C@@H](NC(=O)/C=C/c1ccccc1)c1ccc2c(c1)CCC2	223149201	DPTUZTJGXJZURM-NRMKIYEFSA-N	291.394	4.066	0	40	CIAB	
Fc1cc(N[C@H]2CC[C@H]2C2CCC2)ccc1-n1ccnc1	510675945	REXCELUYFJAZMR-HOCLYGCPSA-N	285.366	4.002	0	40	CIAB	
Cc1c(C)c(C)c(C(=O)C(F)(F)Cl)c(C)c1C	575243218	ZEITVORIKRPIHP-UHFFFAOYSA-N	260.711	4.243	0	40	CIAB	
Cc1ccc(C(C)C)c(OC(=O)c2cccs2)c1	383465	JRQIKDSMUDUFLC-UHFFFAOYSA-N	260.358	4.399	0	40	CIAB	
Cc1cccc(-c2noc(-c3cc(C)cc(C)c3)n2)c1	496720	GVABEKTZWOFPBI-UHFFFAOYSA-N	264.328	4.329	0	40	CIAB	
COc1ccc(NCc2ccc(C(C)C)cc2)cc1	576232	JWLRKARDJWMCKZ-UHFFFAOYSA-N	255.361	4.431	0	40	CIAB	
Cc1ccnc(NC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c1	1006405	DYHYPBHKVBYHCI-HNNXBMFYSA-N	296.414	4.331	0	40	CIAB	
O=C(CCc1ccccc1)c1ccc(Cl)c(F)c1	2516335	YMWXTEBPLHAAEX-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
Fc1ccc(-c2nnc(Cl)c3ccccc23)cc1F	3196172	JWJPQSZOGCHYIY-UHFFFAOYSA-N	276.673	4.228	0	40	CIAB	
OC(c1ccccc1)(c1ccccc1)[C@@H]1C=CCCC1	3851212	LSCYPOSOETYKDJ-GOSISDBHSA-N	264.368	4.279	0	40	CIAB	biogenic
CCN(CC)CCCOC(=O)CC1CCCCCCC1	4801984	JUZVRVQAFXYLFM-UHFFFAOYSA-N	283.456	4.012	0	40	CIAB	
Cc1cc2nc(Oc3ccccc3C)c3ccccc3n2n1	7737822	SVYYTAXXPCDRTL-UHFFFAOYSA-N	289.338	4.292	0	40	CIAB	
Cc1ccccc1NC(=O)[C@H](C)Oc1ccccc1Cl	10670619	UHGLPGWUVDCFHA-LBPRGKRZSA-N	289.762	4.054	0	40	CIAB	
C[C@H]1CCc2sc(C(=O)N(C)c3ccccc3)cc2C1	12887282	JWJIKFYNIDOFHN-LBPRGKRZSA-N	285.412	4.150	0	40	CIAB	
Cc1ccc(COc2ccc(Br)cc2)cc1	20552210	XQAVCANWRFIFRM-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	
CCOc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1	26894411	CIOSZVWXXKTSEU-WJDWOHSUSA-N	297.379	4.171	0	40	CIAB	
COc1ccc2ccccc2c1CNc1ccccc1	37290018	HFSZRYXFDLBQIJ-UHFFFAOYSA-N	263.340	4.461	0	40	CIAB	
Cc1nc(CNc2cccc(CSC(C)(C)C)c2)no1	86208752	FWVZKDPOIOMCLZ-UHFFFAOYSA-N	291.420	4.022	0	40	CIAB	
Cc1ccc(C23C[C@H]4C[C@@H](CC(CC(=O)O)(C4)C2)C3)cc1	100318091	BMGXMKDLJFUOPH-GKVPXEHWSA-N	284.399	4.308	0	40	CIAB	
CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(C)cc1C	113954127	FWTLKIZMHJAETC-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
O=C(O)c1ccccc1-c1ccc([C@@H]2CCCCCN2)cc1	257208615	BMWMPMDFJIUYRG-SFHVURJKSA-N	295.382	4.257	0	40	CIAB	
CC(C)c1ncc(Br)c2ccccc12	1857784471	CVVPJKMSIQTNQP-UHFFFAOYSA-N	250.139	4.121	0	40	CIAB	
CC(C)(C)OC(=O)c1cc(-c2ccccn2)ccc1Cl	2086881990	RHEFZXJMBMVNPP-UHFFFAOYSA-N	289.762	4.357	0	40	CIAB	
CC[C@]1(C)CO[C@@H](Cn2c3ccccc3c3ccccc32)O1	547556	CZJQTRDOBJAPOP-RTBURBONSA-N	295.382	4.336	0	40	CIAB	
CCOc1cc2c(cc1C/C=C/c1ccccc1)OCO2	1581573	FBQPAMZWIUWMPA-RMKNXTFCSA-N	282.339	4.070	0	40	CIAB	
Cc1cc(Cc2ccc(Br)cc2)ccc1O	1712769	PWQWANMTIRCFPM-UHFFFAOYSA-N	277.161	4.054	0	40	CIAB	
CSc1ccccc1NC(=O)c1ccc(Cl)cc1	2629445	QJBCRNCOIDJLFD-UHFFFAOYSA-N	277.776	4.314	0	40	CIAB	
CCCC(=O)Nc1ccc(-c2nc3cccnc3s2)cc1	4062971	YDTRLASEQGNQON-UHFFFAOYSA-N	297.383	4.097	0	40	CIAB	
CC[C@H](C)NCc1cccc(Oc2ccccc2)c1	4926924	KNYJWMWPKUJWLD-AWEZNQCLSA-N	255.361	4.367	0	40	CIAB	
Cc1cccc(NC(=O)COc2ccccc2C(C)(C)C)c1	5548212	IUSGNQFOEXMMKM-UHFFFAOYSA-N	297.398	4.310	0	40	CIAB	
Cc1ccc(/C=C/C(=O)N[C@@H](C)CCc2ccccc2)cc1	6272573	IGIDJDUFEYZSSG-ZWKQNVPVSA-N	293.410	4.146	0	40	CIAB	
Cc1cc(F)ccc1NC(=O)CSc1ccccc1C	6460480	VRZDCNVYWNOAER-UHFFFAOYSA-N	289.375	4.173	0	40	CIAB	
C[C@H](Sc1nc(-c2ccccc2)n[nH]1)c1ccccc1	7471592	RENASHBXZHZROV-LBPRGKRZSA-N	281.384	4.325	0	40	CIAB	
Cc1c(Cl)cccc1-c1ccc(CNC2CC2)o1	7539268	DDNVGUQUNOBMDE-UHFFFAOYSA-N	261.752	4.160	0	40	CIAB	
CCOc1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1	9817070	OXTYIRLFQXUIME-UHFFFAOYSA-N	299.370	4.125	0	40	CIAB	
Cc1ccc2nc3c(cc2c1)CN(C1CCCCC1)C(=O)O3	13566632	VITJWTJHDTXCNP-UHFFFAOYSA-N	296.370	4.190	0	40	CIAB	
CCCOc1ccccc1C(=O)Nc1cccc(C)c1C	14036513	NGTAVSGKPCYGDT-UHFFFAOYSA-N	283.371	4.345	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)c1c[nH]c2ccccc12	14230598	GKHUQLGABBRKDQ-UHFFFAOYSA-N	270.719	4.074	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)N1CC[C@H]2CCCC[C@@H]2C1	16398947	OTTOQRULADCMRZ-CHWSQXEVSA-N	292.810	4.384	0	40	CIAB	
O=C(CCC1CCCCC1)Nc1c(F)cccc1F	19075218	FYEVMNFUOMUXDH-UHFFFAOYSA-N	267.319	4.264	0	40	CIAB	
CCOc1ccc(CNc2ccc(C)c(C)c2)cc1OC	19993819	JTZFPPBCDXTPEB-UHFFFAOYSA-N	285.387	4.323	0	40	CIAB	
Cc1ccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)cc1N	20345204	VEENJKGAFLRWLO-YRNVUSSQSA-N	294.398	4.353	0	40	CIAB	
NCc1ccc(Oc2ccc(Oc3ccccc3)cc2)nc1	22177395	PNACMKDILPQCBO-UHFFFAOYSA-N	292.338	4.125	0	40	CIAB	
CSc1ccc([C@@H](C)NC(=O)c2ccccc2F)cc1	31694738	SJKBCYRNRAACSR-LLVKDONJSA-N	289.375	4.039	0	40	CIAB	
Fc1ccc2c(Br)cc(C(F)(F)F)nc2c1	34556263	AYVRRDHQDLBGQS-UHFFFAOYSA-N	294.045	4.155	0	40	CIAB	
C[C@H](NC1CC1)c1ccc(Cl)c(Cl)c1Cl	37183794	MRWWNBFIDRRQMD-LURJTMIESA-N	264.583	4.460	0	40	CIAB	
C[C@H]1Cc2ccccc2N1Cc1cc(F)cc2cccnc12	40083302	GOYCCNWBDSOXQH-ZDUSSCGKSA-N	292.357	4.325	0	40	CIAB	
COc1ccc2ccccc2c1-c1nc2ccccc2[nH]1	41005043	DSJLMADUSXILIF-UHFFFAOYSA-N	274.323	4.392	0	40	CIAB	
Cc1ccc2nc(Nc3cccc(Cl)c3)[nH]c2c1	41596707	YBGDAGHQYYLRMT-UHFFFAOYSA-N	257.724	4.268	0	40	CIAB	
CCCN(CCC)c1ncc([C@@H](N)c2ccccc2)cc1C	72222259	XMLWPZJFOCEEPE-SFHVURJKSA-N	297.446	4.065	0	40	CIAB	
Cc1c(Cl)cccc1C(=O)CC1(CC(=O)O)CCCC1	95634072	AQGASDDMBZLXDA-UHFFFAOYSA-N	294.778	4.256	0	40	CIAB	
CCN(Cc1ccccc1)c1ccc(Br)cc1	95915783	KDYMDPNNNNFMKL-UHFFFAOYSA-N	290.204	4.476	0	40	CIAB	
CCCC[C@@H]1CCC[C@@H]1NCc1noc2c1CCCC2	95941283	VRISOXIEIITXNR-HIFRSBDPSA-N	276.424	4.002	0	40	CIAB	
C[C@@H](NC1CCSCC1)c1ccc(-c2ccncc2)cc1	95968808	VQDHADPCJFNSJF-CQSZACIVSA-N	298.455	4.295	0	40	CIAB	
C[Si](C)(C)NN(c1ccccc1)c1ccccc1	195788649	NLNWHXBFKQBHGY-UHFFFAOYSA-N	256.425	4.164	0	40	CIAB	
Nc1ccc(C(=O)c2ccc3c(c2)oc2ccccc23)cc1	226296942	RDWNFRJERBRFSH-UHFFFAOYSA-N	287.318	4.399	0	40	CIAB	
Cc1cccc(Cl)c1C(=O)Cc1cccs1	381283790	YWOOUNYBZXKTKZ-UHFFFAOYSA-N	250.750	4.135	0	40	CIAB	
CCCCCCC(=O)Oc1ccc2nc(C)c(C)nc2c1	408976176	QBDCNIIBIWJKIZ-UHFFFAOYSA-N	286.375	4.122	0	40	CIAB	
CC[C@H](C)c1cc(CN(C)C)cc([C@H](C)CC)c1O	1737448	ABNHYWYMPDTOFQ-BETUJISGSA-N	263.425	4.481	0	40	CIAB	
Cc1cccc(C(=O)CCc2ccc(C)c(C)c2)c1	2517629	HBROWSSELZOVFS-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
O=C(Nc1ccc(-c2ccccc2)cc1)C1CCCC1	3559594	IIQNNOPLAHDTFJ-UHFFFAOYSA-N	265.356	4.482	0	40	CIAB	
O=C(Oc1ccccc1)Oc1cccc2ccccc12	4134546	YPURHVDOFHBPQV-UHFFFAOYSA-N	264.280	4.418	0	40	CIAB	
CC(C)Oc1ccc([C@H](CCN)C2CCCCC2)cc1	6814287	TVPLXFFKIHRXIQ-GOSISDBHSA-N	275.436	4.487	0	40	CIAB	
Cc1ccc2c(c1C)NC(=O)C[C@H]2c1ccc(Cl)cc1	7342066	QTXMBAUARHYTHB-HNNXBMFYSA-N	285.774	4.431	0	40	CIAB	
Fc1cccc(Cl)c1C[n+]1cccc(-c2ccccc2)c1	7761215	RSCTWMUROSPVHO-UHFFFAOYSA-N	298.768	4.482	0	40	CIAB	
C/C=C/C=C/C(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1	12805970	NBMNMUQWIGGAOM-VNCDFIQYSA-N	291.394	4.333	0	40	CIAB	
COc1ccc(NC(=O)N2CCC[C@@H]2c2ccccc2)cc1	12851219	XABGAUBWFSEJOS-QGZVFWFLSA-N	296.370	4.064	0	40	CIAB	
C[C@]12CC[C@H]3[C@@H](C(=O)C[C@H]4CCCC[C@]34C)[C@H]1CCC2=O	13400235	JBPKEBAGOTVAFP-AYVLHYGGSA-N	288.431	4.167	0	40	CIAB	
CC[C@@H](NC(=O)[C@@H](C)Sc1ccccc1)c1ccccc1	20493555	LQNMUHICDNQHQK-RHSMWYFYSA-N	299.439	4.435	0	40	CIAB	
Cc1c(SCCN)c2ccccc2n1Cc1ccccc1	26422302	OEIHMBOWDKHKRF-UHFFFAOYSA-N	296.439	4.049	0	40	CIAB	
CC(C)=C1CC[C@H](C)C1=NNc1ccc([N+](=O)[O-])cc1	26570294	WRMMBKVCVPLNEN-NSHDSACASA-N	273.336	4.129	0	40	CIAB	
Cc1ccc([C@@H]2CCCN2C(=O)c2cc(C)oc2C)cc1	32754100	ZFCFZLDAKPCONC-KRWDZBQOSA-N	283.371	4.182	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)c2ccccc2C)cc1	36623403	HKFRDATTZDPUQG-CQSZACIVSA-N	267.372	4.048	0	40	CIAB	
Cc1ccc(NC(=O)N(C)C2CCCCC2)c(Cl)c1	40096907	HOBPFJXQAHAWKA-UHFFFAOYSA-N	280.799	4.445	0	40	CIAB	
Cc1cccc(CCC(=O)c2ccc(F)c(F)c2)c1	43212010	PXZGDYXPCIZMHP-UHFFFAOYSA-N	260.283	4.089	0	40	CIAB	
CCCC(=O)Nc1ccc2[nH]c3ccccc3c2c1	44781913	ZHSJEUYBISZNQG-UHFFFAOYSA-N	252.317	4.060	0	40	CIAB	
N[C@@H](CCOc1cccc2ccccc12)c1ccccc1	65740194	LLJKLSASLJIYAO-SFHVURJKSA-N	277.367	4.309	0	40	CIAB	in-vitro
Cc1nnc([C@@H](C)Sc2nc3ccc(Cl)cc3o2)o1	69568242	PPZRTSHNJJIFQX-ZCFIWIBFSA-N	295.751	4.026	0	40	CIAB	
Cc1cc(F)ccc1NC(=S)Nc1ccc(F)cc1C	71761214	AYNKDVKPYYJICN-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
Cc1ccc(-c2ccccc2)c(I)c1	112734626	XQSQLYXZCUCCIO-UHFFFAOYSA-N	294.135	4.267	0	40	CIAB	
C[Si](C)(C)c1ccc(Cl)c(Cl)c1Cl	196173486	FJKRRCDCZWMKCI-UHFFFAOYSA-N	253.632	4.192	0	40	CIAB	
CC[C@@H](NC(=O)Nc1ccccc1)c1ccc(OC)c(C)c1	224178511	HOQNBUBNQQKOEO-MRXNPFEDSA-N	298.386	4.276	0	40	CIAB	
Cc1ccccc1[C@H](C)NC(=O)c1ccc2c(c1)CCCC2	225634441	QGFWQEBKCCOFEJ-HNNXBMFYSA-N	293.410	4.365	0	40	CIAB	
CCCCCNC(=O)[C@H](C)Oc1cc(C)ccc1C(C)C	225637397	WCGXZGHVLGDHOQ-HNNXBMFYSA-N	291.435	4.192	0	40	CIAB	
Cc1cc(Br)cc(C)c1C(=O)CC(C)C	379943265	ZWDHVQAPRQHJGW-UHFFFAOYSA-N	269.182	4.295	0	40	CIAB	
O=C(Cc1ccccc1)c1ccc(F)cc1C(F)(F)F	382733537	VTTYAOSWIWSLIZ-UHFFFAOYSA-N	282.236	4.270	0	40	CIAB	
CCCC[C@H](CC)COC(=O)C(Cl)(Cl)Cl	2045074	WAXZCAPPOSIWTB-QMMMGPOBSA-N	275.603	4.116	0	40	CIAB	
C[C@H]1CC2=C(C[C@@]1(C)[C@]1(C)NCCO1)C(C)(C)CCC2	5533329	FQJQKNKQNJSHCA-MORSLUCNSA-N	277.452	4.265	0	40	CIAB	
CC(C)CNCc1ccc(OCc2cccs2)cc1	5817293	RQVQRSBKMZJBIG-UHFFFAOYSA-N	275.417	4.073	0	40	CIAB	
C[C@H](NC(=O)C1CCCCC1)c1ccc2c(c1)CCCC2	8267411	ICXISTXRTAHPSN-AWEZNQCLSA-N	285.431	4.323	0	40	CIAB	
C[C@@H](Sc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C	10449648	FOSUUHDNAXXPGB-ZIAGYGMSSA-N	297.423	4.145	0	40	CIAB	
COc1cc(OC)cc(C(=O)c2ccc(C(C)(C)C)cc2)c1	11631664	XJCZAJCGNWFBPD-UHFFFAOYSA-N	298.382	4.232	0	40	CIAB	
C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Cl)ccc2Cl)C1	13615638	WFLMRGIKWJLTMU-AOOOYVTPSA-N	286.202	4.112	0	40	CIAB	
Clc1ccc(-c2ccnc3nc4ccccc4n23)cc1	13637086	PRWRQQSMHQXUKS-UHFFFAOYSA-N	279.730	4.203	0	40	CIAB	
Clc1cccc(Cl)c1CNCc1ccccc1	16480074	MZVRJOKADDNFQS-UHFFFAOYSA-N	266.171	4.283	0	40	CIAB	
c1ccc(-c2ccc(CNc3cccnc3)cc2)cc1	19884134	MADCYWSHVGWNJD-UHFFFAOYSA-N	260.340	4.361	0	40	CIAB	
Cc1ccc(NC(=O)C2=Cc3cc(C)ccc3OC=C2)cc1	33321250	KUQIIPNUZSEHOM-UHFFFAOYSA-N	291.350	4.232	0	40	CIAB	
CC(=O)c1ccccc1OC(=O)c1ccccc1N=[N+]=[N-]	33374081	YTWHSFQDGMPAFG-UHFFFAOYSA-N	281.271	4.050	0	40	CIAB	
Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)C(=O)N2	37637508	OQYPWJCIWQMIGC-UHFFFAOYSA-N	299.373	4.282	0	40	CIAB	
CC(C)c1ccccc1NC(=O)N[C@@H](C)c1ccccn1	48324318	DXMYZHZLZYFCAZ-ZDUSSCGKSA-N	283.375	4.088	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1cc(C)ccc1C	225053136	BAXWMXMBJOXXGE-OAHLLOKOSA-N	261.409	4.250	0	40	CIAB	
COc1ccc(C(=O)NC(C)(C)CC(C)(C)C)cc1Cl	225107335	NMTREYAIYXTGGW-UHFFFAOYSA-N	297.826	4.293	0	40	CIAB	
CCc1ccc(NC(=S)NC2(C3CC3)CCCC2)cc1	225850479	WSUXJMDEXRROET-UHFFFAOYSA-N	288.460	4.258	0	40	CIAB	
CC(C)C1(NC(=S)Nc2ccc(F)cc2F)CCCC1	225857408	HKCUIEXZGNCDRX-UHFFFAOYSA-N	298.402	4.220	0	40	CIAB	
CCNc1ccc2nc(-c3ccc(CC)cc3)oc2c1	226284165	KKPAIGANNJOUHH-UHFFFAOYSA-N	266.344	4.489	0	40	CIAB	
CCCCCCNCc1cc(C2CC2)nn1C(C)C	256055087	ZCCFMMKESVJLON-UHFFFAOYSA-N	263.429	4.011	0	40	CIAB	
Cc1csc(NC(=O)c2ccc(Cl)cc2Cl)n1	61428	AWVWPRUZIHPEQE-UHFFFAOYSA-N	287.171	4.011	0	40	CIAB	
CCOC(=O)c1nc2cc3n(c(C)c-2c1C)[C@H](C)C(C)=C3C	506925	RNNCXCVCQTWOAN-GFCCVEGCSA-N	298.386	4.149	0	40	CIAB	
CCCCOc1ccc(NC(=O)c2ccc(OC)cc2)cc1	1787813	LFLBBADHOUDXDK-UHFFFAOYSA-N	299.370	4.126	0	40	CIAB	
CC[C@H](OC(=O)C(Cl)(Cl)Cl)c1ccccc1	2048608	ULAWPQCXKFYZJR-VIFPVBQESA-N	281.566	4.051	0	40	CIAB	
NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12	2455189	DDOGPCPXKQEPLW-UHFFFAOYSA-N	286.375	4.025	0	40	CIAB	
O=C(c1cccc(CN2CCCCC2)c1)C1CCCCC1	2515041	PQKLYWOIJMNUNL-UHFFFAOYSA-N	285.431	4.436	0	40	CIAB	
Cc1ccccc1CCC(=O)c1cc(F)c(F)c(F)c1	2516405	KQRNMRKURLYFAL-UHFFFAOYSA-N	278.273	4.228	0	40	CIAB	
Cc1cccc(O[C@H](C)C(=O)Nc2cc(C)ccc2C)c1	3524053	BFMIPHIZHQMCJL-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
c1ccc(-c2cn3c4c(sc3n2)CCCCC4)cc1	4025546	IFHDSJPOCCDLIG-UHFFFAOYSA-N	268.385	4.332	0	40	CIAB	
Cc1ccc(C(=O)N2CCC[C@H]2c2ccccc2)cc1C	9895096	CZXRYBYPPUAIGS-SFHVURJKSA-N	279.383	4.281	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](C(=O)Nc2cc(F)ccc2C)C1(C)C	16469966	BEBABCMCRRPXRF-HIFRSBDPSA-N	275.367	4.311	0	40	CIAB	
CC[C@H](Sc1ccc(Cl)cc1)C(=O)N(CC)CC	20490589	MARUCPBVRLWAKU-ZDUSSCGKSA-N	285.840	4.079	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1F)c1cc(F)ccc1F	22564924	NZSJJVVMKUUNNC-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
Cc1ccccc1CC(=O)Nc1ccccc1C(C)(C)C	23109712	ORIAZTNZQKGNAM-UHFFFAOYSA-N	281.399	4.474	0	40	CIAB	
Cc1ccc(CSCC(=O)Nc2cc(C)cc(C)c2)cc1	24742016	XZBUWVMIHALCEO-UHFFFAOYSA-N	299.439	4.484	0	40	CIAB	
Cc1ccc(Cl)c2sc(NCc3ccncc3)nc12	34936032	JDNBMDOAUPLVJJ-UHFFFAOYSA-N	289.791	4.265	0	40	CIAB	
Nc1ccccc1Oc1cc(Cl)cc(Cl)c1	36814023	PKSRRBVQNAXVKN-UHFFFAOYSA-N	254.116	4.368	0	40	CIAB	
Cc1cc(F)cc(C(=O)c2cccc(Br)c2)c1	43210181	WCVBMXNIPAWBOJ-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
O=C(COc1ccccc1)c1ccc2ccccc2c1	48102514	ZYVYAHSOKCFDLR-UHFFFAOYSA-N	262.308	4.102	0	40	CIAB	
CCN1CCCC[C@H]1c1cccnc1NC1CCCCC1	72214035	ZEQKWGGYHDFALS-KRWDZBQOSA-N	287.451	4.373	0	40	CIAB	
O=C(Nc1cccs1)N1CCC(c2cccs2)CC1	75157080	OBARKWFEWBYTPE-UHFFFAOYSA-N	292.429	4.221	0	40	CIAB	
Clc1cccc(-c2noc(-c3ccnc(Cl)c3)n2)c1	89262823	FGHSXQVEAGKQHI-UHFFFAOYSA-N	292.125	4.105	0	40	CIAB	
CCCN(C(=O)Nc1cccc(OC)c1)C1CCCCC1	95389773	ZVXJQTHEVQETES-UHFFFAOYSA-N	290.407	4.272	0	40	CIAB	
Clc1cc(Br)ccc1N1CCCCC1	95915807	AASMIVGWGMBKBV-UHFFFAOYSA-N	274.589	4.093	0	40	CIAB	
CN(C)c1ccc(C(=O)c2ccc(OC(C)(C)C)cc2)cc1	95916114	RCFLGAXTCUYVNF-UHFFFAOYSA-N	297.398	4.161	0	40	CIAB	
CCC[C@]1(CCNCc2ccco2)CCOC(C)(C)C1	96115620	VEVHUQZLTLIIMT-KRWDZBQOSA-N	279.424	4.135	0	40	CIAB	biogenic
CC(C)[C@@H](N)c1cccc2c1ccn2C(=O)OC(C)(C)C	96509800	YKSRDSWXSKNVBY-OAHLLOKOSA-N	288.391	4.080	0	40	CIAB	
Cc1ccc([C@H]2COc3cc(Cl)ccc3N2)cc1	96531224	YXPZMPXAVVSVCT-CQSZACIVSA-N	259.736	4.194	0	40	CIAB	
O=C(O)/C(=C/c1ccccc1)Sc1nc2ccccc2o1	211501847	NKECJBBKVIEGCU-UVTDQMKNSA-N	297.335	4.046	0	40	CIAB	
c1ccc(CSC2=Nc3ccccc3CS2)nc1	247494994	CRVAELFQSQBXIB-UHFFFAOYSA-N	272.398	4.249	0	40	CIAB	
O=C1O[C@H](Nc2cc(Cl)cc(Cl)c2)c2ccccc21	100275	YVOKORBNELSFJC-ZDUSSCGKSA-N	294.137	4.275	0	40	CIAB	
O=C1C[C@H](c2ccccc2)Oc2cc(Cl)ccc21	161036	MNJMPYFBQOISEB-CQSZACIVSA-N	258.704	4.047	0	40	CIAB	
Cc1ccc(S[C@H](C)C(=O)Nc2ccc(F)cc2)cc1	382679	TZENXXZOTJDIKY-GFCCVEGCSA-N	289.375	4.253	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)nc2)cc1	387628	KFTHDBOLHSJGEQ-UHFFFAOYSA-N	288.778	4.285	0	40	CIAB	
CCOC(=O)[C@@]12CCCCC1=CC1(CC2)SCCS1	1734347	OXISAMHLDQDOTK-CQSZACIVSA-N	298.473	4.006	0	40	CIAB	
CCCCCCOc1ccc(OC(=O)c2ccncc2)cc1	2027797	ZDPXTSIEKDPRNT-UHFFFAOYSA-N	299.370	4.260	0	40	CIAB	
CCCCNc1nc(-c2ccc(F)cc2)cs1	3342644	VFSCDYHJJLPKRQ-UHFFFAOYSA-N	250.342	4.161	0	40	CIAB	
CCOc1ccc(Oc2ccc(N)c(C(F)(F)F)c2)cc1	14630399	PMLGSARXECGDAB-UHFFFAOYSA-N	297.276	4.479	0	40	CIAB	
Cc1cc(C)c(S(=O)(=O)c2ccccc2Cl)c(C)c1	18194205	OSNYUFMOVBXSEI-UHFFFAOYSA-N	294.803	4.098	0	40	CIAB	
Cc1nc(Nc2cccc3ccccc23)sc1C(=O)O	20156534	CHOVVRHDSHMOGQ-UHFFFAOYSA-N	284.340	4.047	0	40	CIAB	
CCOc1ccccc1CN[C@H]1CCCc2ccccc21	21506893	SVNUISLMAAAZMS-SFHVURJKSA-N	281.399	4.253	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2C)cc1	30857461	MUAGLAGUXQTLTE-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
COc1ccccc1-c1csc(N2CCC[C@@H](C)C2)n1	40156696	SHCDZCIRZYGONT-GFCCVEGCSA-N	288.416	4.055	0	40	CIAB	
CCCCc1nn2cc(-c3cc(C)ccc3C)nc2s1	40963680	YDACLIJUSQXYIK-UHFFFAOYSA-N	285.416	4.417	0	40	CIAB	
Cc1ccsc1CNC(=O)Nc1ccccc1Cl	43146335	ZJGALJFTEHBRLJ-UHFFFAOYSA-N	280.780	4.032	0	40	CIAB	
CC[C@H](C)C(=O)Nc1ccc2c(ccn2CC(C)C)c1	58017676	OIJBNUHWHDRDOL-ZDUSSCGKSA-N	272.392	4.282	0	40	CIAB	
Fc1cccc(OCc2cccc(Br)c2)c1F	62652429	ZOBSTGOUCMQTIZ-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
O=C1c2ccccc2-c2c[nH]c3ccc(Cl)c1c23	78550158	WNGLFQPKEJCDOV-UHFFFAOYSA-N	253.688	4.033	0	40	CIAB	
Fc1ccc(-c2cc(-c3ccc4ccccc4n3)[nH]n2)cc1	95094775	OLLPKANVFBKFFQ-UHFFFAOYSA-N	289.313	4.431	0	40	CIAB	
Fc1cc(Cl)c(OC(F)(F)Cl)c(Cl)c1	95215738	QTZSQQGNRSBETJ-UHFFFAOYSA-N	265.445	4.300	0	40	CIAB	
O=[P@@]1(c2ccccc2)Nc2ccc(C(F)(F)F)cc2N1	100498489	OYSDCBYTUIGMOK-FQEVSTJZSA-N	298.204	4.061	0	40	CIAB	
c1ccc(N2N=NC34[C@@H]5CC[C@@H](C5)C23[C@@H]2CC[C@@H]4C2)cc1	101003402	ZHPHRGNZPVRCFU-KWYWNVNZSA-N	279.387	4.211	0	40	CIAB	
CC1=C[C@H](C)[C@@H]2CO[C@@H](c3ccc(N(C)C)cc3)[C@@H]1[C@H]2C	105365077	YCEDBHNMTCHTON-UYJMCMLGSA-N	285.431	4.288	0	40	CIAB	
CC[C@H](NC(=O)Cc1ccc(C)cc1C)c1ccccc1	222634831	XVCZRBFEXCKOQM-SFHVURJKSA-N	281.399	4.113	0	40	CIAB	
CC[C@@H](C(=O)c1cccc(F)c1OC)c1ccccc1	575358987	LGYKAYXJLXVDKZ-CYBMUJFWSA-N	272.319	4.211	0	40	CIAB	
COc1cc(C)n(-c2ccccc2C)c(=S)c1C(C)=O	344317	HPTSWQRKPZBLJC-UHFFFAOYSA-N	287.384	4.035	0	40	CIAB	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)Nc2ccccc2)C1	502489	YPIMPQLYXBLNNK-RHSMWYFYSA-N	272.392	4.119	0	40	CIAB	
Cc1ccc(-c2nc3ccccc3nc2Cl)cc1	883487	QJGRIDVYCCOAGW-UHFFFAOYSA-N	254.720	4.259	0	40	CIAB	
O=C(c1cc2cc3ccccc3nc2s1)N1CCCCC1	1399193	YNXSEMSRJXAPRN-UHFFFAOYSA-N	296.395	4.076	0	40	CIAB	
CC1(C)C2(SCCS2)C(C)(C)C12SCCS2	1737296	KMVOSJCJEPPWHO-UHFFFAOYSA-N	292.560	4.405	0	40	CIAB	
CCCOC(=O)c1sc(Cl)c(Cl)c1Cl	2179118	WMWDNOQGMKCTMO-UHFFFAOYSA-N	273.568	4.275	0	40	CIAB	
O=C(CCc1cccc(Cl)c1)c1cccc(F)c1	2517231	SSOZIRPRMFPWQR-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
c1ccc(-c2[nH]c3ccccc3c2C2CCNCC2)cc1	2580888	FWPAVENSJPMGJO-UHFFFAOYSA-N	276.383	4.302	0	40	CIAB	in-vivo
C[C@H]1CCc2sc(C(=O)Nc3ccccc3F)cc2C1	3349222	XNNBAKVLCJJMAS-JTQLQIEISA-N	289.375	4.264	0	40	CIAB	
CC(=O)O[C@]1(C)CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C	3875490	HQKQRXZEXPXXIG-RZQILNRJSA-N	264.409	4.181	0	40	CIAB	in-man
CC1(C)Cc2ccccc2-c2[nH]c3ccccc3c(=O)c21	3996217	MBOUPKDCGVNXLX-UHFFFAOYSA-N	275.351	4.029	0	40	CIAB	
Cc1ccc(NC(=S)Nc2ccc(F)cc2F)cc1F	7351370	BISQQXIWHVXOFL-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
Cc1ccc(F)c(NC(=S)Nc2ccc(C)c(F)c2)c1	7351851	PGDNERUAKSAUAC-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CCCCc1nn2c(C)c(-c3ccccc3)nc2s1	7994993	QTZZHKUVJFPKPE-UHFFFAOYSA-N	271.389	4.109	0	40	CIAB	
CCCCCCOc1ccc(C(F)(F)F)cc1N	8702515	YOIXYQVHJAXJOI-UHFFFAOYSA-N	261.287	4.247	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1)Nc1ccccc1F	10406691	PYFDYZCWJWJGEG-UHFFFAOYSA-N	277.726	4.050	0	40	CIAB	
Cc1oc(-c2c(Cl)cccc2Cl)cc1C(=O)O	10435020	ACUAAFPVYSQBCS-UHFFFAOYSA-N	271.099	4.260	0	40	CIAB	
Cc1cc(Oc2ccc(N)cc2F)cc(C)c1Cl	14630703	KNHHLZVUSORMAZ-UHFFFAOYSA-N	265.715	4.470	0	40	CIAB	
CCC[C@H](C)NC(=O)c1sc(C)nc1-c1ccccc1	15583582	MQQARWOARCXXJY-NSHDSACASA-N	288.416	4.037	0	40	CIAB	
COc1ccccc1O[C@@H](C)c1nc2cc(C)c(C)cc2[nH]1	21658880	QDYKJGXVKCQMBY-ZDUSSCGKSA-N	296.370	4.328	0	40	CIAB	
CCC[C@@H](C)NC(=O)COc1ccccc1-c1ccccc1	32958266	QQWAPNMKAAGATE-OAHLLOKOSA-N	297.398	4.037	0	40	CIAB	
Cl/C(=C/c1ccsc1)c1nc2ccccc2[nH]1	33530907	HUWVKEJZKXXODO-JXMROGBWSA-N	260.749	4.361	0	40	CIAB	
COc1ccc([C@H](O)c2ccc(Cl)c(Cl)c2)cc1	40244105	NYWSNOWCNNBPRP-AWEZNQCLSA-N	283.154	4.084	0	40	CIAB	
CCSc1ncccc1[C@@H]1CCCCN1C(C)C	72217201	UNRNMCMWRKCOMJ-AWEZNQCLSA-N	264.438	4.129	0	40	CIAB	
Cc1cc(C)cc(COc2ccc(C(C)(C)O)cc2)c1	95454282	BTIAEBFOHBJYMF-UHFFFAOYSA-N	270.372	4.110	0	40	CIAB	
COc1ccc2cc([C@H](C)N[C@H]3CCO[C@@H](C)C3)ccc2c1	95459389	KAKZJSMFJAMEHX-DEYYWGMASA-N	299.414	4.067	0	40	CIAB	
CCSc1ccc([C@H](O)c2ccc(C)s2)cc1	95727965	IGRLEYOIVUSHPO-AWEZNQCLSA-N	264.415	4.250	0	40	CIAB	
C/C(=C\c1csc(-c2ccc(F)cc2)n1)c1cnccn1	187649785	HKGZKGCTLRKYNP-DHZHZOJOSA-N	297.358	4.300	0	40	CIAB	
c1ccc(-c2nc3ccc(-n4cccc4)cc3o2)cc1	216739403	LERJZIVJTLJMOH-UHFFFAOYSA-N	260.296	4.286	0	40	CIAB	
CCNc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1	226285529	SASWVAAAGLTEBW-UHFFFAOYSA-N	294.354	4.425	0	40	CIAB	
CCc1c(-c2ccccc2)[nH]c2cc(Cl)ccc2c1=O	685938806	YZVTYINTJWEOEK-UHFFFAOYSA-N	283.758	4.411	0	40	CIAB	
CC(C)[C@H]1CC(NCCc2ccccc2)C[C@H](C(C)C)O1	1547200746	BYCKRXRTVJPGNC-RTBURBONSA-N	289.463	4.047	0	40	CIAB	
Cc1ccc(O[C@H](C)C(=O)Nc2c(C)cccc2C)c(C)c1	364969	IFADOYZOSZCCAH-MRXNPFEDSA-N	297.398	4.326	0	40	CIAB	
c1ccc2cc(Nc3nc4ccccc4[nH]3)ccc2c1	513028	VSOAURJNWPAGBO-UHFFFAOYSA-N	259.312	4.460	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)C1[C@@H]2CCC=CCC[C@@H]12	553231	IRVBYLYSSMJYGQ-ZIAGYGMSSA-N	275.779	4.271	0	40	CIAB	
CC(=O)c1sc(Nc2ccccc2Cl)nc1C	574014	BDJIWPJRSNPPIX-UHFFFAOYSA-N	266.753	4.051	0	40	CIAB	
O=c1cc(Oc2cccc(Cl)c2)c2ccccc2o1	984106	GERKNEUKCIGWGQ-UHFFFAOYSA-N	272.687	4.239	0	40	CIAB	
O=C(NC(=C(Cl)Cl)c1ccccc1)c1ccccc1	3121327	UTOKIACHCODEOU-UHFFFAOYSA-N	292.165	4.220	0	40	CIAB	
COc1cccc(NC(=O)c2ccc(F)c3ccccc23)c1	3151085	HJOSWSCDMDUMFF-UHFFFAOYSA-N	295.313	4.240	0	40	CIAB	
CC[C@H](C(=O)Nc1cc(F)ccc1C)c1ccccc1	3408891	LGVKUQNPPKFONZ-HNNXBMFYSA-N	271.335	4.266	0	40	CIAB	
c1nc(NC2CCCCCC2)c2c3c(sc2n1)CCC3	5938293	CSFHPFIYWVWIIL-UHFFFAOYSA-N	287.432	4.315	0	40	CIAB	
O=C(Nc1ccccc1)N1CCC(c2ccccc2)CC1	6474837	ICEXJJOWCPLGIE-UHFFFAOYSA-N	280.371	4.098	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2cc(Cl)ccc2F)c1	7068920	FBVOZKZENBSIIG-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)c1c(F)cccc1F	7977683	FPNMJIIHVBFJRK-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
CCOc1ccc(-c2nc3ccc(C)cc3o2)cc1	8189757	GMBBQSHVIMWYGE-UHFFFAOYSA-N	253.301	4.202	0	40	CIAB	
C[C@@H](NC(=O)c1ccccc1F)c1cc2ccccc2o1	8239711	SFQLNWBYBJMXSG-LLVKDONJSA-N	283.302	4.063	0	40	CIAB	
Oc1ccc(Cl)cc1-c1cc(C(F)(F)C(F)F)on1	8306404	ABKSQOQWLREKRE-UHFFFAOYSA-N	295.619	4.058	0	40	CIAB	
O=C(NC1CCCCC1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2	13136280	YKCIKAMOWMSEJN-ZPVISIIKSA-N	295.854	4.013	0	40	CIAB	
CSc1cccc(NC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1	13320114	CGBFYLYZWVRGCI-TYNCELHUSA-N	292.448	4.355	0	40	CIAB	
OC1=NC(=S)S/C1=C\c1ccc(C(F)(F)F)cc1	17022189	ZXSOIGQCMUHMHG-YVMONPNESA-N	289.303	4.035	0	40	CIAB	in-vitro
Cc1cc(C(=O)O)cc(C)c1OCc1ccccc1Cl	20424725	RMQJPXBZZWWCNO-UHFFFAOYSA-N	290.746	4.234	0	40	CIAB	
C[C@@H](NC(=O)Cc1cccs1)c1cccc2ccccc12	24041907	RGBWVLVFZGHVBE-CYBMUJFWSA-N	295.407	4.321	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc(OC3CCCC3)cc2)c(C)o1	29024711	BLSOUNSSDXHJJU-UHFFFAOYSA-N	299.370	4.470	0	40	CIAB	
CCCCN1c2ccccc2S(=O)c2ccccc21	30874304	FKFLDRUKRPPOGP-UHFFFAOYSA-N	271.385	4.105	0	40	CIAB	
O=C(CCc1ccccc1Cl)Nc1cc(F)ccc1F	31533495	WMOSDBOIQZURLA-UHFFFAOYSA-N	295.716	4.190	0	40	CIAB	
Cc1cc([C@H](C)NC(=O)Nc2ccccc2F)c(C)s1	31662817	JUECHZCJOWEGAV-JTQLQIEISA-N	292.379	4.387	0	40	CIAB	
CC[C@@H](C)C(=O)Nc1nc(C)c(-c2ccccc2)s1	32817244	KFUVPUIZWFHVSK-SNVBAGLBSA-N	274.389	4.103	0	40	CIAB	
C[C@@]12C=CC[C@H]1[C@H]1CCc3cc(O)ccc3[C@@H]1CC2	33979499	CRMOMCHYBNOFIV-XSLAGTTESA-N	254.373	4.414	0	40	CIAB	in-vitro
COc1ccc2cc(Br)ccc2c1Cl	34619110	JQMJPUKAPGSFGI-UHFFFAOYSA-N	271.541	4.264	0	40	CIAB	
O[C@@H](c1cc(Cl)cc(Cl)c1)c1cccs1	40247608	DJHXUMLWBVCNDH-NSHDSACASA-N	259.157	4.137	0	40	CIAB	
CC(C)C[C@@H](NC(=O)Cc1ccccc1)c1ccccc1	44948380	MTRWJTHOGIGAJY-GOSISDBHSA-N	281.399	4.133	0	40	CIAB	
OCc1ccc(-c2nc3ccc(F)cc3s2)cc1Cl	45923306	JFZAHZWFPSKLNI-UHFFFAOYSA-N	293.750	4.248	0	40	CIAB	
CCSc1ccc([C@@H]2CCCCN2CC(C)C)cn1	72217143	FLSVRPJPWFVNPC-HNNXBMFYSA-N	278.465	4.377	0	40	CIAB	
Cc1ccc(COc2cc(C(=O)O)cc3oc(C)cc23)cc1	72228325	IPXHAYGNCZLUGE-UHFFFAOYSA-N	296.322	4.327	0	40	CIAB	
CCOc1ccc(-c2csc(-c3ccncc3)n2)cc1	78505571	FWZAPPMGMNCJEK-UHFFFAOYSA-N	282.368	4.271	0	40	CIAB	
Cc1ccc(CO)c(OCc2cccc(Cl)c2)c1C	95095213	HFNWESRRZIBQLB-UHFFFAOYSA-N	276.763	4.028	0	40	CIAB	
COc1ccccc1C(=O)c1c(Cl)cccc1Cl	95917138	BDPCDBJJOPGMKY-UHFFFAOYSA-N	281.138	4.233	0	40	CIAB	
Cc1ccc(NC(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)cc1	101004674	QXPUIJHWGHPMND-MAUKXSAKSA-N	286.419	4.428	0	40	CIAB	
C[C@@]12CC3CC(C(=O)CN4CCCCC4)(C1)C[C@@](C)(C3)C2	101024178	JMNPKUMATCMADX-FTJRRQOFSA-N	289.463	4.038	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=S)Nc2cccc(C)n2)c(C)c1	225479058	ANSIZKSAIYUUFF-CQSZACIVSA-N	299.443	4.054	0	40	CIAB	
CC(C)C(=O)c1ccc(COc2cc(F)ccc2F)cc1	575242666	DUOMCINZDGSEKK-UHFFFAOYSA-N	290.309	4.383	0	40	CIAB	
CCCC(CCC)C(=O)c1cc(F)c(F)cc1OC	575358463	YJBSXBLREKYWSQ-UHFFFAOYSA-N	270.319	4.373	0	40	CIAB	
FC(F)(F)c1cccnc1N1[C@H]2CC[C@H]1CC(=C1CC1)C2	1888843200	AZGFYWMERVCAJW-STQMWFEESA-N	294.320	4.322	0	40	CIAB	
CSc1ccc(Cl)c(C(=O)Nc2cccc(C)n2)c1	92065	WGHJAWFPNHVUNT-UHFFFAOYSA-N	292.791	4.018	0	40	CIAB	
CC1=C[C@@H](C)C2(COC(CC(C)C)OC2)[C@H](C)C1	238628	HDDBOZWAVDQKHR-WXLSXGNJSA-N	252.398	4.014	0	40	CIAB	
O=C(O)c1cc2ccccc2cc1Nc1ccccc1	1671868	UFKXMTBPAONBSH-UHFFFAOYSA-N	263.296	4.282	0	40	CIAB	
Cc1ccc(NC(=O)c2c(F)cccc2Cl)c(C)c1	3482481	IOSFPEPFIDYYNV-UHFFFAOYSA-N	277.726	4.348	0	40	CIAB	
CC(=O)Nc1nc(-c2cc(Cl)sc2Cl)cs1	4076928	RZVNBGGRRYQAQS-UHFFFAOYSA-N	293.200	4.137	0	40	CIAB	
CC(C)(C)Nc1nc(-c2cc(F)ccc2F)cs1	5156831	OEPLRTANAPABSF-UHFFFAOYSA-N	268.332	4.299	0	40	CIAB	
CSc1ccc(COC(=O)c2cc3ccccc3[nH]2)cc1	5532617	HURWQBOUMDFPOF-UHFFFAOYSA-N	297.379	4.247	0	40	CIAB	
NC(=O)[C@H](Sc1ccc2ccccc2c1)c1ccccc1	12820710	GEWSWQZIHQZYLA-QGZVFWFLSA-N	293.391	4.159	0	40	CIAB	
C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)Nc2ccc(F)cc2)o1	12917737	PFQJASWEWGLAOA-NPFFKWSPSA-N	285.318	4.194	0	40	CIAB	
Cc1cc(C)cc(NC(=O)CCCc2cccs2)c1	13135487	GSGBOLJLNXSFRZ-UHFFFAOYSA-N	273.401	4.326	0	40	CIAB	
CCc1ccc2oc(-c3ccc(C)c(NC(C)=O)c3)nc2c1	14257969	SKYCDVALZHSVSR-UHFFFAOYSA-N	294.354	4.324	0	40	CIAB	
c1ccc([C@H]2CNCc3c2ccc2ccccc32)cc1	19911607	AJTPQUQBGRYBEE-GOSISDBHSA-N	259.352	4.075	0	40	CIAB	
O=C(/C=C/c1ccsc1)OCc1cc2ccccc2o1	26472842	HSQQSUSVNMBDIL-AATRIKPKSA-N	284.336	4.251	0	40	CIAB	
O=C(c1cc2ccccc2o1)N1CCCc2ccc(F)cc21	40117204	QABRKDNSBPFLEE-UHFFFAOYSA-N	295.313	4.165	0	40	CIAB	
Cc1ccc(-c2nc(CNc3ccc(Cl)cc3)n[nH]2)cc1	40174517	UJKDUKIIEIUDKY-UHFFFAOYSA-N	298.777	4.046	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cccc(F)c2C)cc1	51354484	YWHCXWAEZBYZLZ-UHFFFAOYSA-N	258.296	4.087	0	40	CIAB	
O=C1C[C@@H]2CC[C@H]3CC[C@@H]([C@@H]32)[C@@]12C[C@@H]1CC[C@H]3CC[C@H]2[C@H]31	71785708	BJNLNOIXYUIHCI-LNQZRHNSSA-N	284.443	4.454	0	40	CIAB	
CCN(C(=O)c1cccc(-c2ccoc2)c1)c1ccncc1	89808826	RWJWWWQCSLBMSE-UHFFFAOYSA-N	292.338	4.008	0	40	CIAB	
CN(c1cc(Br)ccc1F)C1CCCCC1	95915589	PVMJFZZOIKYMEH-UHFFFAOYSA-N	286.188	4.357	0	40	CIAB	
Clc1cc(Br)ccc1N1CCCCCC1	95915810	KEILZVIZUAVTRL-UHFFFAOYSA-N	288.616	4.483	0	40	CIAB	
Cc1ccncc1Nc1nc(Cc2ccsc2)cs1	96124518	QQIRKDLPUKYGQR-UHFFFAOYSA-N	287.413	4.242	0	40	CIAB	
C[C@H]1Cc2ccccc2N1C(=O)CCc1ccc(Cl)cc1	225305958	MXYDFNNTXZIYKB-ZDUSSCGKSA-N	299.801	4.250	0	40	CIAB	
CCC(=O)n1c2c(c3cc(Cl)ccc31)CCCC2	227158089	DEMYWZKPZUFZOL-UHFFFAOYSA-N	261.752	4.224	0	40	CIAB	
O=C(CCC1CCCC1)c1ccccc1OC(F)F	305896600	LNHBPHOOULCLPF-UHFFFAOYSA-N	268.303	4.441	0	40	CIAB	
C=CCCCCOc1cc(F)ccc1Br	393831126	VULPVYPFBNRQLX-UHFFFAOYSA-N	273.145	4.323	0	40	CIAB	
Cc1sc2[nH]cnc(=S)c2c1-c1ccccc1	102658	XVFUNHMIQYBYJF-UHFFFAOYSA-N	258.371	4.329	0	40	CIAB	
C[C@]12CCCC[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12	3843867	JBPKEBAGOTVAFP-SZLUKTGQSA-N	288.431	4.167	0	40	CIAB	biogenic
Cc1cccc(C(=O)N(Cc2ccccc2)C(C)(C)C)c1	5815218	VUQGIPWUMDLBKM-UHFFFAOYSA-N	281.399	4.436	0	40	CIAB	
Cc1ccc(-c2csc(NC(=O)CC3CCCC3)n2)o1	6654311	OJEOVDZCFVUYJV-UHFFFAOYSA-N	290.388	4.230	0	40	CIAB	
Cc1cc(C(=O)Nc2nc3ccccc3s2)c(C)s1	7060904	BZRVRIJWFNBRMO-UHFFFAOYSA-N	288.397	4.227	0	40	CIAB	
Cc1ccc(NC(=O)c2c(C)noc2C(C)C)cc1Cl	7940724	BREMHHFWNAVSHK-UHFFFAOYSA-N	292.766	4.321	0	40	CIAB	
CC(C)CCOc1ccccc1C(=O)Nc1ccccc1	8072370	IEWLISNAHZWFJJ-UHFFFAOYSA-N	283.371	4.364	0	40	CIAB	
O=C(O)/C(=C/c1ccc(Cl)cc1)c1cccs1	11589125	UKUXEVVMMVWODD-DHZHZOJOSA-N	264.733	4.027	0	40	CIAB	
C[C@@H](CCc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1	13216241	USCQBMRIOYIMQD-LBPRGKRZSA-N	290.370	4.176	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=S)Nc2ccccc2)cc1	13931000	NGECFZIELJYQFC-CYBMUJFWSA-N	284.428	4.297	0	40	CIAB	
CC[C@H](C)C(=O)Nc1ccccc1-c1cccs1	23495953	IFSJRDUFYLHAND-NSHDSACASA-N	259.374	4.400	0	40	CIAB	
CC(C)Nc1ccc(Br)c(C(F)(F)F)c1	35036491	MPXVOQUZHKHZDV-UHFFFAOYSA-N	282.103	4.288	0	40	CIAB	
O=c1cc(-c2ccc(Cl)cc2)c2ccccc2o1	35682768	WKLWLPILZKWHMA-UHFFFAOYSA-N	256.688	4.113	0	40	CIAB	
C[C@H](NC(=O)Nc1ccc2c(c1)CCC2)c1cccs1	40023916	SGSUEABLBWGTML-NSHDSACASA-N	286.400	4.120	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@H](C)c2ccc(C)cc2C)cc1	44949328	NKTUPFQPIUJISB-QGZVFWFLSA-N	295.426	4.422	0	40	CIAB	
CCOc1ccc(NC(=O)Nc2cccc(F)c2C)cc1	51354503	MIEQTIGDRSIVRX-UHFFFAOYSA-N	288.322	4.177	0	40	CIAB	
C[C@@H](c1ccco1)N(C(=O)c1ccc(Cl)s1)C1CC1	65828371	PMCGXFCPTVTUKJ-VIFPVBQESA-N	295.791	4.360	0	40	CIAB	
CC(C)c1ccccc1NC(=O)N(C)[C@H](C)c1cccnc1	68524368	LUDKZNATEAOPNH-CQSZACIVSA-N	297.402	4.430	0	40	CIAB	
COc1ccc(OC)c(-c2nc3cc(C)c(C)cc3o2)c1	216869189	UXYGXOFPVGDSTJ-UHFFFAOYSA-N	283.327	4.129	0	40	CIAB	
CC[C@@H](C)Oc1ccc2c(c1)c(CNC(C)C)c(C)n2C	223770624	HYUDCWAKIQCXTM-CYBMUJFWSA-N	288.435	4.162	0	40	CIAB	
CCCC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)C)cc1	225617302	UWRJWPVBIACJTJ-QGZVFWFLSA-N	293.407	4.008	0	40	CIAB	
Cc1c(F)cccc1C(=O)[C@@H](Cl)c1ccccc1	382689270	HNBJDLKLNHSYJW-AWEZNQCLSA-N	262.711	4.297	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2ocnc2-c2ccccc2)c1	1521222557	DTDGDCRSJGJEEQ-UHFFFAOYSA-N	292.338	4.211	0	40	CIAB	
CC(=O)c1c(-c2cccc(Cl)c2Cl)noc1C	124338	VWECBLGTBWWGEG-UHFFFAOYSA-N	270.115	4.159	0	40	CIAB	
CC(C)(C)C1=N/C(=C/c2ccc(Cl)cc2Cl)C(=O)O1	327491	WGNQNFOXIOPSQA-IZZDOVSWSA-N	298.169	4.336	0	40	CIAB	
CSC1=NC(C)(C)C=C(C)N1c1ccc(C)cc1	387820	UUYXFEWQHLDNMK-UHFFFAOYSA-N	260.406	4.216	0	40	CIAB	
CC(C)CSCc1ccc2oc(C(=O)O)cc2c1	507486	FMJYVXJRPMCAOX-UHFFFAOYSA-N	264.346	4.020	0	40	CIAB	
CCn1c(Nc2ccc(C)cc2)nc2ccccc21	513587	OGDCEYUKOLVDBT-UHFFFAOYSA-N	251.333	4.108	0	40	CIAB	
Cc1ccccc1Nc1nc(-c2cccnc2)cs1	813408	FXHPQWBPQCARGY-UHFFFAOYSA-N	267.357	4.257	0	40	CIAB	
Cc1ccc2c(c1)-c1cc(C)nn1[C@H](c1ccccc1F)N2	817731	SNMVDGHFHLFIAV-GOSISDBHSA-N	293.345	4.278	0	40	CIAB	
Cc1ccc2c(c1)-c1cc(C)nn1[C@@H](c1ccsc1)N2	818035	JCINATAXZJBBNC-INIZCTEOSA-N	281.384	4.201	0	40	CIAB	
NCC[C@H](Cc1ccccc1)c1ccc(Cl)cc1	2347482	AFKTVERPSWBIBL-OAHLLOKOSA-N	259.780	4.015	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2cc3nc(C)ccc3o2)c1	8793875	DIOPCKXMTSJICP-UHFFFAOYSA-N	280.327	4.005	0	40	CIAB	
CC[C@H](NC(=S)Nc1ccccc1)c1ccc(C)cc1	13931665	YJKPMGSHCGBXLQ-INIZCTEOSA-N	284.428	4.433	0	40	CIAB	
Cc1ccccc1NC(=O)N(C1=NCCC1)c1ccccc1	16689868	ZVWOGKDMLCPHCK-UHFFFAOYSA-N	293.370	4.226	0	40	CIAB	
Cc1ccc(NCC(=O)Nc2cc(Cl)ccc2C)cc1	19773991	SGLKYHCABOTAAH-UHFFFAOYSA-N	288.778	4.007	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccccc2-c2cccs2)cn1	23495944	UVOJJEUBJAAQGT-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
Cc1cccc(Nc2ncc(Cc3ccccc3C)s2)n1	36635981	PIEDBWZABGVHTK-UHFFFAOYSA-N	295.411	4.489	0	40	CIAB	
CC[C@H](C)C(=O)N[C@@H]1CCSc2ccc(Cl)cc21	36660207	MIPVJLMCZMLTQR-JOYOIKCWSA-N	283.824	4.039	0	40	CIAB	
O[C@H](c1ccc(-c2ccccc2)cc1)c1ccco1	40245143	DPSIXNIERASFED-QGZVFWFLSA-N	250.297	4.028	0	40	CIAB	
CC(C)(C)c1ccc(OCCC2CCNCC2)c(Cl)c1	42771057	CSHXNQZXHCCEFO-UHFFFAOYSA-N	295.854	4.406	0	40	CIAB	
Cc1ccc(NC(=O)N(C)Cc2sccc2C)c(C)c1	43142493	MORIKLKUWFPFLV-UHFFFAOYSA-N	288.416	4.337	0	40	CIAB	
c1ccc2c3c(ccc2c1)OCN(C1CCCCC1)C3	53246756	VZJKCHFANGIMED-UHFFFAOYSA-N	267.372	4.324	0	40	CIAB	
Fc1ccccc1NC(=S)Nc1cnc2ccccc2c1	55470448	BQAZHMIJHPMLPG-UHFFFAOYSA-N	297.358	4.183	0	40	CIAB	
CC(C)C[C@H](NC(=O)Cc1cccs1)c1ccccc1	60640700	MDXTZPKSHLKQLD-INIZCTEOSA-N	287.428	4.194	0	40	CIAB	
O[C@@H](c1cc(F)c(F)cc1F)C1CCCCCC1	95731328	GFSMKMCPUIHBHD-CQSZACIVSA-N	258.283	4.108	0	40	CIAB	
Cc1ccccc1-c1nc2ccccc2nc1N1CCCC1	95946436	PLROCZPBFKRVDN-UHFFFAOYSA-N	289.382	4.205	0	40	CIAB	
O=C1C[C@@H](c2ccccc2C(F)(F)F)Nc2ccccc21	97758097	TXMXXCKHPPCYKS-AWEZNQCLSA-N	291.272	4.445	0	40	CIAB	
C[C@]12C[C@@H]3C(Cl)(Cl)[C@@]3(C)C[C@@H]1C2(Cl)Cl	100713898	RIRMAOGFIHWDND-XAMCCFCMSA-N	274.018	4.400	0	40	CIAB	
CCCCC(=O)c1cc(OC)c(Cl)cc1Cl	107997917	MZAVTOTZMBZXSQ-UHFFFAOYSA-N	261.148	4.375	0	40	CIAB	
CC1=CC(C)(C)Nc2cc(OC(F)(F)F)ccc21	140392965	NNWPRVXKEDWVCH-UHFFFAOYSA-N	257.255	4.193	0	40	CIAB	
Cc1ccnc(NCc2cc(F)cc(C(F)(F)F)c2)c1	199713924	URBIPDMZLHHWIP-UHFFFAOYSA-N	284.256	4.160	0	40	CIAB	
Cc1cc(C)cc(C[C@H](Sc2ccccc2)C(=O)O)c1	225037783	BXLPVEFDNVGZTI-INIZCTEOSA-N	286.396	4.091	0	40	CIAB	
CCCCOc1ccc(Br)c2cccnc12	225389861	QAUOWSDOLFYNFA-UHFFFAOYSA-N	280.165	4.176	0	40	CIAB	
Cc1cc(C)c(C(=O)NCCSc2ccccc2)cc1C	225639879	QJPXGMIPUDRRKI-UHFFFAOYSA-N	299.439	4.134	0	40	CIAB	
CC[C@H](NC(=S)Nc1ccc(C)cn1)c1ccccc1C	225759178	BQYDZTXPUMXRJO-HNNXBMFYSA-N	299.443	4.136	0	40	CIAB	
Cc1ccc2nc(C(F)(F)F)c(C(C)C)c(O)c2c1	685938418	RGRNCOYCVUVNQK-UHFFFAOYSA-N	269.266	4.391	0	40	CIAB	
O[C@H]1Cc2ccccc2Sc2ccc(Cl)cc21	346719	IVZXRVXXJNCDTG-LBPRGKRZSA-N	262.761	4.081	0	40	CIAB	
Cc1ccc(C(=O)Oc2ccc3ccc(O)cc3c2)cc1	365162	MOTJNZZCJCTOOG-UHFFFAOYSA-N	278.307	4.073	0	40	CIAB	
Cc1ccc(C(=O)NCCC2=CCCCC2)c(Cl)c1	382347	ROWMURKKCGHYLW-UHFFFAOYSA-N	277.795	4.269	0	40	CIAB	
C[C@@H](O)c1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1	383828	ZEHSUMYPBHOHLQ-CYBMUJFWSA-N	297.398	4.290	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1cc(Cl)ccc1O	2069655	SDDOWQXACRTLNL-JTQLQIEISA-N	269.772	4.201	0	40	CIAB	
Cc1ccccc1C(=O)CCc1cc(F)c(F)c(F)c1	2517836	BLNMECJRPGJBEA-UHFFFAOYSA-N	278.273	4.228	0	40	CIAB	
C[C@@H]1CCCC[C@H]1NC(=O)CSc1ccccc1Cl	3380548	BHYVFEVXHVCGFZ-DGCLKSJQSA-N	297.851	4.127	0	40	CIAB	
c1coc(CNc2nc(-c3c[nH]c4ccccc34)cs2)c1	3547692	PAAJWJRHHPIXMH-UHFFFAOYSA-N	295.367	4.497	0	40	CIAB	
Clc1ccc(C2=NO[C@@H]3CCCCCC[C@H]23)cc1	3849403	VASBTAFIPANSKR-UONOGXRCSA-N	263.768	4.413	0	40	CIAB	biogenic
C[C@@H]1CCC[C@H](NC(=O)CCC2CCCCC2)[C@@H]1C	4650991	TVAJUCUJHZJYQE-FMKPAKJESA-N	265.441	4.288	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)Nc1ccc(F)cc1	6204080	MPQBMFGWFZJVMN-GFCCVEGCSA-N	266.360	4.164	0	40	CIAB	
C[C@H]1CC(c2cccc3c2OCO3)=Nc2ccccc2S1	6480867	SPSVYADIXWPJQH-NSHDSACASA-N	297.379	4.420	0	40	CIAB	
O=C(O)c1[nH]c2ccccc2c1Sc1ccccc1	6751626	AAPOQBAUHGNFJE-UHFFFAOYSA-N	269.325	4.017	0	40	CIAB	
CCc1ccc(O[C@H](C)C(=O)Nc2cccc(C)c2C)cc1	8106725	IDRYFEOAZPKIFX-OAHLLOKOSA-N	297.398	4.272	0	40	CIAB	
Cc1c/c(=N\O)oc2c(C)c3occ(C(C)(C)C)c3cc12	13690098	JFYTWROKVSFZHM-NBVRZTHBSA-N	285.343	4.383	0	40	CIAB	
Cc1cc(C)cc(NC(=S)N2c3ccccc3C[C@@H]2C)c1	13839010	YPXWUGKSRYAJTA-AWEZNQCLSA-N	296.439	4.451	0	40	CIAB	
O=C1C[C@H](c2cccs2)c2c(sc3c2CCCC3)N1	15084837	JFZFFDSFDBFEST-SNVBAGLBSA-N	289.425	4.163	0	40	CIAB	
CC1(C)C[C@@](C)(c2ccccc2)c2cccc(C(=O)O)c2N1	19819533	GOBZQXCZZZYWEW-IBGZPJMESA-N	295.382	4.285	0	40	CIAB	
O=C(CCc1ccco1)Nc1cccc(OC2CCCC2)c1	31206885	SMPCEXPMTSOLGP-UHFFFAOYSA-N	299.370	4.172	0	40	CIAB	
COc1ccc(CSc2noc(-c3ccccc3)n2)cc1	32611988	XUKVCXSZURZALX-UHFFFAOYSA-N	298.367	4.038	0	40	CIAB	
CCCNc1nc(-c2ccc(C)cc2)cc(C(F)(F)F)n1	36613433	PCXLWILDPSFOBQ-UHFFFAOYSA-N	295.308	4.293	0	40	CIAB	
C[C@@H]1C[C@H]1c1ccc(CCC(=O)N(C)C2CCCCC2)o1	53159723	RKLYIYVXKGASEQ-CZUORRHYSA-N	289.419	4.127	0	40	CIAB	
O=C(CCc1ccccc1)c1ccc(Br)s1	70203566	DEZCBYREENYKQE-UHFFFAOYSA-N	295.201	4.326	0	40	CIAB	
Cc1cc2c(nc1C)oc1c(SCC(C)C)ncnc12	71279616	HDQIFNMKBWGTFQ-UHFFFAOYSA-N	287.388	4.136	0	40	CIAB	
OC1=Nc2ccsc2[C@H](c2ccccc2)SC1	71279942	XUYHIHXRRMJICP-LBPRGKRZSA-N	261.371	4.172	0	40	CIAB	
CC(C)(C)CC(=O)c1cc(Br)cs1	71587270	VRXAJQNFFJEJSV-UHFFFAOYSA-N	261.184	4.130	0	40	CIAB	
CC(C)(C)OC(=O)n1c(-c2ccccc2)nc2ccccc21	90635693	NZNVBGIQMWGYRR-UHFFFAOYSA-N	294.354	4.487	0	40	CIAB	
O=C(c1cc(F)cc(Cl)c1)c1cc(F)c(F)cc1F	95916223	ZUKDEKASUNMWAG-UHFFFAOYSA-N	288.627	4.127	0	40	CIAB	
CSc1ccc(CNc2nc(-c3ccccc3)no2)cc1	95959482	KUSSGXOQGKLXLD-UHFFFAOYSA-N	297.383	4.071	0	40	CIAB	
Fc1cccc([C@@H]2COc3ccc(Cl)cc3N2)c1	96531158	NNMPLDYPOVCQBG-ZDUSSCGKSA-N	263.699	4.025	0	40	CIAB	
CCNc1cc(C)c2oc(-c3cccc(OC)c3)nc2c1	226283585	PODIBIOEPVARJG-UHFFFAOYSA-N	282.343	4.244	0	40	CIAB	
CCCCc1ccc(C(=O)C(F)(F)Br)cc1	382674663	LEHDNIKCBFNVGH-UHFFFAOYSA-N	291.135	4.200	0	40	CIAB	
CCCn1c(Cc2ccccc2)nc2ccccc21	238942	GVVCOEAQRZLIDI-UHFFFAOYSA-N	250.345	4.037	0	40	CIAB	
c1ccc(CN(Cc2ccccc2)Cc2ccc[nH]2)cc1	1679488	SPEBSBXTPSLRCP-UHFFFAOYSA-N	276.383	4.217	0	40	CIAB	
Cc1ccc(NC(=O)CCSc2ccccc2)cc1	2648731	DSHYCQCOESKYFH-UHFFFAOYSA-N	271.385	4.116	0	40	CIAB	
C1=NN(c2ccccc2)[C@@H]2c3ccccc3CCC[C@H]12	4963761	WTWJCXPAYOCYFL-QAPCUYQASA-N	262.356	4.186	0	40	CIAB	
Cc1c(Cl)cccc1NC(=S)Nc1ccccc1	5552164	ZJBJXYDLXLSSKH-UHFFFAOYSA-N	276.792	4.457	0	40	CIAB	
CCC[C@H](C)NC(=O)C(c1ccccc1)c1ccccc1	6946077	PGTARPMSTFKRAK-HNNXBMFYSA-N	281.399	4.123	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1ccc(C)c(F)c1	7071735	LUGZVWRQFCHINR-UHFFFAOYSA-N	271.335	4.257	0	40	CIAB	
CCCCNC(=S)Nc1cc(Cl)cc(Cl)c1	7559343	NHKFKYJIOROSGK-UHFFFAOYSA-N	277.220	4.080	0	40	CIAB	
CCc1ccc(C(=O)Nc2cccc3ncccc23)cc1	7757897	MEMALQCHXFHQFJ-UHFFFAOYSA-N	276.339	4.050	0	40	CIAB	
CC(C)COc1cccc(NC(=O)c2cccc(F)c2)c1	12137899	WOBUEIBWNRWVKV-UHFFFAOYSA-N	287.334	4.113	0	40	CIAB	
C[C@@H](NC(=O)CCc1ccccc1Cl)c1ccccc1	21329441	KOJHUPYKXZBOOZ-CYBMUJFWSA-N	287.790	4.150	0	40	CIAB	
Clc1ccc(-c2ccc(-c3ccccc3)cc2)nn1	26420476	JCABWQZXNVRUBW-UHFFFAOYSA-N	266.731	4.464	0	40	CIAB	
C[C@@H]1[C@H](c2ccccc2)O[C@H](c2ccc(Cl)cc2)N1C	35131857	ZUOVESJYKJYWRI-CSMYWGQOSA-N	287.790	4.430	0	40	CIAB	
Cc1cc(C)cc(NC(=O)N(C)Cc2ccsc2)c1	40097758	JKNZQSBFRXPSOJ-UHFFFAOYSA-N	274.389	4.029	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)CCc1ccc(C)cc1	40994516	WKUFNWWEQCXJQF-INIZCTEOSA-N	275.436	4.260	0	40	CIAB	
c1ccc(-c2ccc(COCC[C@H]3CCCNC3)cc2)cc1	42771993	XFMIIXIPYOGNLX-QGZVFWFLSA-N	295.426	4.260	0	40	CIAB	
CSc1ccc(NC(=O)N[C@H]2CCCC[C@@H]2C)cc1	48475897	VTNHXGIUXUCIKH-FZMZJTMJSA-N	278.421	4.109	0	40	CIAB	
CCSc1nnc(-c2ccccc2)n1-c1cccc(C)c1	58639034	NXQZAZBIPVVUFK-UHFFFAOYSA-N	295.411	4.355	0	40	CIAB	
CCc1ccccc1NC(=O)c1nccc2ccccc12	60192892	HPIUYUIBUHFPPF-UHFFFAOYSA-N	276.339	4.050	0	40	CIAB	
COc1ccccc1CN[C@@H]1CC[C@@H]2CCCC[C@H]2C1	61011901	CGSFXJQDMVYZQK-YQQAZPJKSA-N	273.420	4.144	0	40	CIAB	
Nc1nc(-c2cccc(Cl)c2)cc(-c2cccs2)n1	71977590	UATPLPXCUFCKKX-UHFFFAOYSA-N	287.775	4.108	0	40	CIAB	
Cc1cccc(-c2cc(-c3ccc(C)cc3C)nc(N)n2)c1	71978003	JMUZOYQYWYNFRC-UHFFFAOYSA-N	289.382	4.318	0	40	CIAB	
O=C(O)c1sccc1SCc1cccc(Cl)c1	73141271	VFSKMQKPNNURCC-UHFFFAOYSA-N	284.789	4.392	0	40	CIAB	
Clc1cccc(COc2ccc(Br)cn2)c1	87095054	HFPHFPQMDKWLGV-UHFFFAOYSA-N	298.567	4.077	0	40	CIAB	
CC(C)[C@H](N)c1cc2ccccc2n1C(=O)OC(C)(C)C	96509787	YCWDCLHLZSSMOL-HNNXBMFYSA-N	288.391	4.080	0	40	CIAB	
Cc1ccc(Br)cc1OCCC(C)C	96543427	KOWNYNNBAMLXJD-UHFFFAOYSA-N	257.171	4.182	0	40	CIAB	
O=C1C[C@H](c2cccc(C(F)(F)F)c2)Nc2ccccc21	97758144	YDZWPHMIFKJEGT-CQSZACIVSA-N	291.272	4.445	0	40	CIAB	
c1ccc2c(-c3csc([C@@H]4CCCO4)n3)c[nH]c2c1	136480476	IWRSOBDARGYDEL-AWEZNQCLSA-N	270.357	4.143	0	40	CIAB	
Cc1cccc(NC(=O)Cc2ccc(Cl)cc2F)c1C	224116604	VZXDQOYKWGJYEX-UHFFFAOYSA-N	291.753	4.277	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1)N1CCCc2ccccc21	225305875	WRPGOLLVTCJCAO-UHFFFAOYSA-N	299.801	4.252	0	40	CIAB	
Cc1cccc(N=c2[nH]c3c(s2)CCc2ccccc2-3)c1	408900669	XMFIDKODUDRJSC-UHFFFAOYSA-N	292.407	4.383	0	40	CIAB	
Cc1ccc(C)c(C(=O)NCc2ccc(-c3ccco3)o2)c1	575609487	WBMOQEFRKSNTPI-UHFFFAOYSA-N	295.338	4.086	0	40	CIAB	
O=C(c1cccc(Cl)c1)N1CC[C@H](c2cccs2)C1	825576707	IQELGQUDGBXWNZ-LBPRGKRZSA-N	291.803	4.031	0	40	CIAB	
Cc1ccc(N2C(=O)CS[C@@H]2/C=C/c2ccccc2)cc1	45677	MTFITAMTOAJZGL-ZPHJMFTNSA-N	295.407	4.114	0	40	CIAB	
CCOC(=O)c1cc2cc3cc(CC)ccc3nc2s1	422379	OYBPSLPQTXELPL-UHFFFAOYSA-N	285.368	4.189	0	40	CIAB	
CC1=CC[C@H](c2nnco2)[C@@H](c2ccc(Cl)cc2)C1	1423949	UNHFMRKGMRAZSE-UONOGXRCSA-N	274.751	4.331	0	40	CIAB	
CC(=O)c1ccc2c(c1)sc1cc(C(C)=O)ccc12	1555503	CVBFFCRNCOKYEF-UHFFFAOYSA-N	268.337	4.460	0	40	CIAB	
Cc1ccccc1[C@@H](CC(=O)O)[C@H](C)c1ccccc1	1691193	TWGQPRNXJMVQSN-PBHICJAKSA-N	268.356	4.357	0	40	CIAB	
COc1cc(C(F)(F)F)nc2ccc(C)c(Cl)c12	2386497	YWNBUMKBFZRYDW-UHFFFAOYSA-N	275.657	4.224	0	40	CIAB	
CCn1cc(NC(=O)Nc2cccc(C)n2)c2ccccc21	5266206	BHYHCRKPGPGJDX-UHFFFAOYSA-N	294.358	4.009	0	40	CIAB	
Cc1ccc(C)c(-c2nc(NC3CC3)sc2C)c1	7274573	AWZWVSNYFMPMPU-UHFFFAOYSA-N	258.390	4.310	0	40	CIAB	
Cc1ccc(-c2noc(SCc3ccccc3)n2)cc1	7605054	HASBOUDEXLNWQO-UHFFFAOYSA-N	282.368	4.337	0	40	CIAB	
C[C@@H](C(=O)C12CC3CC(CC(C3)C1)C2)[C@H](O)c1ccccc1	8655897	UTMGSMUZUXLPQE-VNDGEWMXSA-N	298.426	4.142	0	40	CIAB	
Cc1cccc(NC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1	12600415	OIRQBLBRDAZGOC-UMVBOHGHSA-N	276.449	4.106	0	40	CIAB	
CSc1cccc(NC(=O)N2[C@H](C)CCC[C@H]2C)c1	13320010	KZYQDPSFWYZOBO-VXGBXAGGSA-N	278.421	4.203	0	40	CIAB	
CCCOc1ccccc1C(=O)Nc1cc(C)ccc1C	14036489	LXWLGLHHHOGWPL-UHFFFAOYSA-N	283.371	4.345	0	40	CIAB	
O=C1C[C@@H](c2ccco2)Cc2nccc(-c3ccccc3)c21	14163985	VONGQRBEJWNPOF-AWEZNQCLSA-N	289.334	4.254	0	40	CIAB	
Cn1cc(C(=O)NC2CCCCCCC2)c2ccccc21	14795628	VXPQBDFMXQPBQL-UHFFFAOYSA-N	284.403	4.021	0	40	CIAB	
CC(C)c1n[nH]c(=S)n1-c1ccccc1C(F)(F)F	15109553	LTJPONOBENQFKQ-UHFFFAOYSA-N	287.310	4.072	0	40	CIAB	
Cc1c(C(=O)Oc2ccccc2)oc2ccc(F)cc12	20674572	OKXKQYOFXUQOGM-UHFFFAOYSA-N	270.259	4.100	0	40	CIAB	
C1=C(c2ccccc2)S[C@@H](N2CCCCC2)S1	31759660	ADBWETCLQOHQHB-AWEZNQCLSA-N	263.431	4.235	0	40	CIAB	
O=C(c1cccs1)N(Cc1ccc2[nH]ccc2c1)C1CC1	32104210	KIATWOYQHABTJL-UHFFFAOYSA-N	296.395	4.034	0	40	CIAB	
O=C(N[C@@H](c1cccs1)C1CCCC1)c1ccsc1	32396920	SAEBEHRVROCRLB-CQSZACIVSA-N	291.441	4.471	0	40	CIAB	
O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCC1	32788026	JMASRANJCRRYMR-UHFFFAOYSA-N	299.345	4.143	0	40	CIAB	
Cc1c(N)cc(-c2nc3cc(C(C)C)ccc3o2)cc1N	57351254	HIFHRAJKJXWNNZ-UHFFFAOYSA-N	281.359	4.091	0	40	CIAB	
CC(C)(C)c1ncsc1NC(=O)CCc1ccccc1	75094346	RFZWEANQDGUHMQ-UHFFFAOYSA-N	288.416	4.012	0	40	CIAB	
Brc1ccc(CNCC2CC2)c2ccccc12	85391235	ZIKRXZZDIWLVGZ-UHFFFAOYSA-N	290.204	4.102	0	40	CIAB	
Cc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	87491437	AZJSCQDQIMULFZ-AYBZRNKSSA-N	266.384	4.340	0	40	CIAB	
CC[C@@H](CSC(F)(F)F)NCc1ccc(C)cc1	95918337	AXEXOQUJGWWHOB-LBPRGKRZSA-N	277.355	4.116	0	40	CIAB	
Cc1noc(C)c1[C@H](C)N[C@@H]1CCc2cc(Cl)ccc21	95968008	OTNSYZOJYMXMKI-BJOHPYRUSA-N	290.794	4.283	0	40	CIAB	
C/C(=C\C(=O)N[C@H]1CC(C)(C)Cc2oc(C)cc21)C1CC1	96179382	NAOKUOVTXSRVLZ-USYSOWRXSA-N	287.403	4.074	0	40	CIAB	
ClC1=C(Cl)[C@]2(Cl)C=C[C@@]1(Cl)C2(Cl)Cl	104368483	IHAXIFZOERJWDF-OLQVQODUSA-N	298.811	4.388	0	40	CIAB	
CCc1ccc(/C=C\C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1	107901006	ACRRDIXUKNFNQM-YDBLLDTKSA-N	297.442	4.203	0	40	CIAB	
Fc1cc(OCc2ccccc2)c(F)cc1Br	113785703	AMCJPMDOXRAQCK-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
c1ccc2sc([C@H]3CCCN3Cc3ccncc3)nc2c1	129842139	QVZXKTCKZYDFHE-OAHLLOKOSA-N	295.411	4.028	0	40	CIAB	
Clc1ccc(-c2cc(-c3cccnc3)on2)cc1	216781586	KAOYEJHFRGQAQC-UHFFFAOYSA-N	256.692	4.057	0	40	CIAB	
CC[C@H](C(=O)O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C	223197139	ZFIHKZHGGUQNKX-OAHLLOKOSA-N	287.403	4.169	0	40	CIAB	
C[C@H](O)c1ccc(NC(=O)c2ccc3ccccc3c2)cc1	226272736	CHMUNGOMPPNXSX-ZDUSSCGKSA-N	291.350	4.145	0	40	CIAB	
COc1cc(C=O)cc2c1N(C(C)C)C(C)(C)C[C@H]2C	260613169	DHCMDVPCKYTAHE-GFCCVEGCSA-N	275.392	4.008	0	40	CIAB	
CC[C@@H](C(=O)c1ccc(N(C)C)cc1)c1ccccc1	575358252	MHIKSEBNCPAMQU-QGZVFWFLSA-N	267.372	4.129	0	40	CIAB	
Cc1ccc(CSc2nnc(-c3ccc(O)cc3)o2)cc1	411258	SJQANUHLOHZNFL-UHFFFAOYSA-N	298.367	4.043	0	40	CIAB	
c1ccc(SCc2nc(-c3ccccc3)no2)cc1	577901	HTVXQJAGNQLUNU-UHFFFAOYSA-N	268.341	4.029	0	40	CIAB	
CC(C)N(C(=O)c1ccccc1Cl)c1ccccc1	1640206	QYOHCKBGOGOMMX-UHFFFAOYSA-N	273.763	4.395	0	40	CIAB	
COc1ccc(C(=O)OC[C@@H]2[C@H](C=C(C)C)C2(C)C)cc1	1663804	PNZPHGKEBJTBTF-JKSUJKDBSA-N	288.387	4.090	0	40	CIAB	
O=C(c1ccccc1)[C@H]1CCC=C(c2ccccc2)O1	1670382	PPIMDAAFCHEXEO-QGZVFWFLSA-N	264.324	4.089	0	40	CIAB	
C[C@H](COc1ccc(/C=C/c2ccccc2)cc1)CN(C)C	1682235	FUIKNPYIDOJTAD-FVNWOWOISA-N	295.426	4.434	0	40	CIAB	
Cc1ccc(C(=O)CCc2cc(C)ccc2C)cc1	2517526	HBMSBCXGECUROR-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
CCCCC(=O)Nc1ccc(Cl)cc1C(F)(F)F	2999010	BVYYXVNSIWFXEE-UHFFFAOYSA-N	279.689	4.488	0	40	CIAB	
O=C(c1ccncc1)N(c1ccccc1)c1ccccc1	3213718	DLHSBSSVNGYMRU-UHFFFAOYSA-N	274.323	4.060	0	40	CIAB	
Clc1ccccc1Sc1ncnc2sccc12	3365451	NLWJONLFZQOOMV-UHFFFAOYSA-N	278.789	4.496	0	40	CIAB	
C[C@H]1CCCN([C@@H](c2ccccc2)[C@H](O)c2ccccc2)C1	4783034	GNGCDJHXYUXKHS-FFZOFVMBSA-N	295.426	4.193	0	40	CIAB	
CCN(CC)CCC(=O)c1ccc(OCCC(C)C)cc1	4844256	JMJXENQKDFZYSX-UHFFFAOYSA-N	291.435	4.026	0	40	CIAB	
CCCC[C@@H](CC)CNC(=S)Nc1ccc(F)cc1	6264583	QICRDEKDZRTHEG-GFCCVEGCSA-N	282.428	4.329	0	40	CIAB	
CC(C)[C@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21	13304352	VKSLMUGQQGBHEW-IEBWSBKVSA-N	292.382	4.212	0	40	CIAB	
Cc1ccc(NC(=O)N2CCc3sccc3[C@@H]2C)cc1	17743178	GSUMANXZBVLFSL-LBPRGKRZSA-N	286.400	4.208	0	40	CIAB	
Cc1c(N)cccc1C(=O)Nc1cc(Cl)cc(Cl)c1	19280912	ADMIYMBAMAMKBU-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N(CC)CC	20490587	MARUCPBVRLWAKU-CYBMUJFWSA-N	285.840	4.079	0	40	CIAB	
COC(=O)c1ccc2c(C3CCCCC3)c[nH]c2c1	22010835	ISGMYFROWQKXIL-UHFFFAOYSA-N	257.333	4.002	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)c2ccc(C)cc2C)cc1	36623447	ZGZZFDNTQCIKDN-OAHLLOKOSA-N	281.399	4.357	0	40	CIAB	
Cc1cc(Br)ccc1C(=O)c1ccc(F)cc1	36829419	MDFUEDNTPBPSIK-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
CC(C)(C)CC(=O)c1ccc(Br)c(F)c1	43210790	PZFASIKCPKAHJG-UHFFFAOYSA-N	273.145	4.207	0	40	CIAB	
CCOC(OCC)c1c(C)c(C)c(C)c(C)c1C	43503271	PITRMPIDKVBCOS-UHFFFAOYSA-N	250.382	4.300	0	40	CIAB	
Cc1ccc2c(Nc3ccc(C(=O)O)cc3)ccnc2c1C	45928574	JRGWBWAQVSCCLR-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
CSCC(=O)Nc1ccc(SC2CCCC2)cc1	45939466	IXCZWVMPWHWYLU-UHFFFAOYSA-N	281.446	4.023	0	40	CIAB	
Cc1cccc(NC(=O)Nc2cnc(C)c(Cl)c2C)c1	72264669	CNHNSDGSPZZRRW-UHFFFAOYSA-N	289.766	4.304	0	40	CIAB	
Fc1cc(CN2CCCc3ccccc32)c2ncccc2c1	84581968	DZYFGASTBADRSZ-UHFFFAOYSA-N	292.357	4.327	0	40	CIAB	
CC(C)(C)CN(C(=O)C1CCC1)c1ccc(F)cc1	89643033	WGJKTDVVIXQQPO-UHFFFAOYSA-N	263.356	4.005	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)C2=C(C(=O)O)CCCC2)cc1	95633999	SFPCHSOKWLXFQC-UHFFFAOYSA-N	286.371	4.122	0	40	CIAB	
Cc1ccc([C@@H]2CCCCCN2CC[C@@H]2CCCO2)o1	97105163	IBMHIEHMHANISN-HOTGVXAUSA-N	277.408	4.074	0	40	CIAB	
CC1=CC(C)(C)N(C(C)C)c2cc(CF)c(C(=O)O)cc21	223794615	WMJOFANVEFVWNW-UHFFFAOYSA-N	291.366	4.265	0	40	CIAB	
Cc1ccnc(Nc2ccc(C)cc2Br)c1	228949408	RRWPKBQCNJYKNV-UHFFFAOYSA-N	277.165	4.205	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)Oc2ccc(C)cc2C)cc1	364854	WGOMRFPQTNNBLK-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
Cc1ccc(OCCSc2ccc(C)cc2)cc1	2180169	MRFFDSJDBMKUGC-UHFFFAOYSA-N	258.386	4.475	0	40	CIAB	
CC(C)(C)c1ccc(NC(=O)c2ccc(F)cc2)cc1	2648656	NSQITAWXSVVZKD-UHFFFAOYSA-N	271.335	4.376	0	40	CIAB	
C[P@](=O)(Nc1ccccc1)C(Cl)(Cl)Cl	3176934	CZTMEVMAYMPTGN-CQSZACIVSA-N	272.499	4.334	0	40	CIAB	
FC(F)Oc1ccc(Nc2ncnc3sccc23)cc1	3261292	HAYDIZPXNYATMS-UHFFFAOYSA-N	293.298	4.036	0	40	CIAB	
c1ccc(Oc2ccccc2OCCN2CCCCC2)cc1	3613889	NEBDGPQFDFLLGT-UHFFFAOYSA-N	297.398	4.344	0	40	CIAB	
Cc1cc(C)c(NC(=O)Cc2ccc(Cl)cc2)c(C)c1	5534631	JIOIXTBPVCXCGH-UHFFFAOYSA-N	287.790	4.446	0	40	CIAB	
O=C(Nc1ccccc1)N1CCC[C@@H]1c1ccccc1	10463754	CUUWICAKTGQMST-MRXNPFEDSA-N	266.344	4.056	0	40	CIAB	
Cc1ccccc1CNC(=O)Cc1ccc2ccccc2c1	12999041	OVOXGNDDOFLOJO-UHFFFAOYSA-N	289.378	4.007	0	40	CIAB	
O=C(O)c1cccnc1SCc1cccc2ccccc12	13188638	QHCAHIWBTPGLBI-UHFFFAOYSA-N	295.363	4.225	0	40	CIAB	
Cc1ccc(C)c([C@H](C)NC(=O)c2cccc(Cl)c2)c1	13669265	AWQWXULKLXKLQR-ZDUSSCGKSA-N	287.790	4.448	0	40	CIAB	
C[C@H](c1ccco1)N(C)Cc1cccc2ncccc12	19459642	DOVXRGHDBAQQLF-CYBMUJFWSA-N	266.344	4.021	0	40	CIAB	
CC[C@H](C)Oc1ccc(C(=O)Nc2cc(N)ccc2C)cc1	19736721	SRMYEBMKFRACFB-ZDUSSCGKSA-N	298.386	4.007	0	40	CIAB	
c1coc(-c2nc(-c3ccc4c(c3)OCCCO4)cs2)c1	25204739	WNZYHCGCNBFTLO-UHFFFAOYSA-N	299.351	4.231	0	40	CIAB	
Cc1ccc(-c2csc3ncn(C(C)(C)C)c(=O)c23)cc1	27664003	AQRWLAKRXFIOFC-UHFFFAOYSA-N	298.411	4.188	0	40	CIAB	
CC(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1	36719665	QEPRGJCXMFPMFP-UHFFFAOYSA-N	294.272	4.487	0	40	CIAB	
Cc1ccsc1C(=O)N1CCC(Cc2ccccc2)CC1	40160334	PCBLFZLIQXBUGY-UHFFFAOYSA-N	299.439	4.151	0	40	CIAB	
Cc1noc(C)c1CN(C)[C@H](C)c1ccccc1Cl	52163004	UXSGZOGNJAGHKL-LLVKDONJSA-N	278.783	4.138	0	40	CIAB	
CCC[C@@H](C)NC(=O)Cc1ccc(-c2ccccc2)cc1	85423444	CPAHMPWCJWFJKJ-OAHLLOKOSA-N	281.399	4.201	0	40	CIAB	
O=C(CCC1CCCCC1)c1ccncc1Cl	91677830	SSFSBAWRYVOKGP-UHFFFAOYSA-N	251.757	4.278	0	40	CIAB	
CCO[C@H](C)c1nc(-c2[nH]c(C)c(C(C)=O)c2C)cs1	96433582	KXVFOECYENAUHU-LLVKDONJSA-N	292.404	4.055	0	40	CIAB	
Cc1nc(C(C)C)ncc1C(=O)Nc1ccc(C(C)C)cc1	222569915	ZKRBTYNSIGPTGH-UHFFFAOYSA-N	297.402	4.284	0	40	CIAB	
Cc1cc(C)c([C@H](C)NC(=O)C2CCCCC2)cc1C	223455626	QYWUOFRMRRZSEQ-HNNXBMFYSA-N	273.420	4.369	0	40	CIAB	
Nc1ccc(-c2noc(C3CCCCC3)n2)c(Cl)c1	225175252	MBLOXUKWRBUUCN-UHFFFAOYSA-N	277.755	4.020	0	40	CIAB	
CN[C@H]1CC2(CCCCC2)c2sc(Cl)cc21	239563063	SGTOWJKIHJQCSF-JTQLQIEISA-N	255.814	4.268	0	40	CIAB	
Cc1ccc(C2=NN[C@]3(C[C@H]4C[C@H]3[C@@H]3CCC[C@@H]43)S2)cc1	253565362	HQLRKYYGUPFETA-RIUYPTKQSA-N	298.455	4.145	0	40	CIAB	
O=C(c1c[nH]c2c(Cl)ccc(Cl)c12)C(F)(F)F	725239206	HNACTXRQIOGZKJ-UHFFFAOYSA-N	282.048	4.220	0	40	CIAB	
CCCN(CCC)C(=O)C[C@H](c1ccccc1)c1ccco1	536466	RXMCZXYALJMKCR-QGZVFWFLSA-N	299.414	4.450	0	40	CIAB	
Cc1cccc(Cn2c(C(F)(F)F)nc3ccccc32)c1	1384042	NKFDROHQJOVVMY-UHFFFAOYSA-N	290.288	4.412	0	40	CIAB	
CCN(C(=O)Cc1ccc(Cl)cc1)C1CCCCC1	1456504	PNFYCRLDCSSCPE-UHFFFAOYSA-N	279.811	4.064	0	40	CIAB	
Cc1ccc(Cl)cc1NC(=O)N(C)Cc1ccccc1	1741545	FIRJXEDGZQAASN-UHFFFAOYSA-N	288.778	4.312	0	40	CIAB	
Cc1ccccc1NCCC(=O)Nc1ccc(Cl)cc1	2665056	DKJMLUJBAYWZNJ-UHFFFAOYSA-N	288.778	4.089	0	40	CIAB	
C[C@H]1Cc2ccccc2N1C(=O)Nc1ccccc1Cl	2772567	KEHVFZJJUBLBKB-NSHDSACASA-N	286.762	4.323	0	40	CIAB	
Cc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1ccccc1C	3736383	PVZNXLSVNOJUTF-GOSISDBHSA-N	276.383	4.020	0	40	CIAB	
c1ccc(C2=Nc3ccccc3C(c3ccccc3)=NN2)cc1	4906240	SZWCNYIJCGMBEO-UHFFFAOYSA-N	297.361	4.121	0	40	CIAB	
Clc1ccc(NC2=NCCCCC2)cc1Cl	6220212	ZKPHPNZMWXFJJF-UHFFFAOYSA-N	257.164	4.378	0	40	CIAB	
Cc1ccc2sc(NC(=O)C3CCCCC3)nc2c1C	6478513	COHLJTYEQKYXIY-UHFFFAOYSA-N	288.416	4.432	0	40	CIAB	
Cc1ccc(NC(=S)N[C@@H](C)c2ccccc2)cc1	7522340	KJQCAIIPPWCJNI-ZDUSSCGKSA-N	270.401	4.043	0	40	CIAB	
Cc1ccc(CNC(=S)Nc2cc(C)ccc2C)cc1	7560259	ASXYGLBVMZUMMM-UHFFFAOYSA-N	284.428	4.098	0	40	CIAB	
Cc1cccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)c1	7644762	DOYUYPXPTBFATG-LBPRGKRZSA-N	273.763	4.139	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)c1csc2c1CCCC2	12607430	CGVVZBZMALDISO-UHFFFAOYSA-N	289.375	4.327	0	40	CIAB	
CSc1cccc(NC(=O)c2cccc3ncccc23)c1	12900348	ZTFICKJRHGJXDW-UHFFFAOYSA-N	294.379	4.209	0	40	CIAB	
Cc1ccc(NC(=O)N[C@H](C)CCCC(C)C)cc1F	13320189	WJTDSYSPQMUOCM-CYBMUJFWSA-N	280.387	4.470	0	40	CIAB	
CCCC[C@H](CC)COC(=O)/C=C\c1ccc(OC)cc1	17285872	YBGZDTIWKVFICR-WVUXNXBLSA-N	290.403	4.468	0	40	CIAB	fda
Cc1ccc(C)c(NC(=S)N2[C@@H](C)CCC[C@H]2C)c1	17966934	XMNWQWKBHUMZBJ-OKILXGFUSA-N	276.449	4.263	0	40	CIAB	
CC(C)(C)c1ccc(NC(=O)OCC(F)(F)F)cc1	32628908	ATNHESAJBLNPDA-UHFFFAOYSA-N	275.270	4.095	0	40	CIAB	in-vitro
Fc1ccc(Nc2nc3ccccc3[nH]2)cc1Cl	34603778	DESWOWLTWCOBOI-UHFFFAOYSA-N	261.687	4.099	0	40	CIAB	
O=C(Nc1cccnc1Oc1ccccc1)c1ccccc1	40087983	GFKKLJMLFBJOQN-UHFFFAOYSA-N	290.322	4.126	0	40	CIAB	
CN(Cc1cccc(Br)c1)c1ccccc1	42205899	YMPJOPNFFJIBNB-UHFFFAOYSA-N	276.177	4.086	0	40	CIAB	
Cc1cc(=S)[nH]c(-c2ccc(C(F)(F)F)cc2)n1	44841933	OBKONYOKMTYGGA-UHFFFAOYSA-N	270.279	4.133	0	40	CIAB	
CCCCSc1nnc(Cc2cccs2)n1C1CC1	57946877	GEDZZEIUUXSNJJ-UHFFFAOYSA-N	293.461	4.158	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cccc(F)c2C)c(F)c1	71326029	MAKBULYRXGKLCN-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
O=Cc1ccc2nc(-c3cccc(Cl)c3)sc2c1	73740330	HFOXSNBXQIPTOL-UHFFFAOYSA-N	273.744	4.429	0	40	CIAB	
CC(C)c1nc(C[S@](=O)CC2CCCCC2)cs1	96403883	YIUBGWVEPFXLGL-SFHVURJKSA-N	285.478	4.096	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)c1cccc2c1CCCC2	98073262	WDKUHEBITHFFOC-UHFFFAOYSA-N	285.774	4.471	0	40	CIAB	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)OCCC[C@H]12	104366889	VNPJDUYJTSUJJA-AFRUPAAZSA-N	292.463	4.159	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)/C=C/c1ccccc1)C2	105003677	ACTRLDZRLKIJEH-WTBONWFFSA-N	284.399	4.458	0	40	CIAB	
FC(F)c1ccc(Br)c(Br)c1	112731849	BXGBANRBDCKABL-UHFFFAOYSA-N	285.913	4.149	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)COc1ccc(C)c(C)c1	224140526	HKJXOKAOPDYYCU-INIZCTEOSA-N	291.435	4.015	0	40	CIAB	
Cc1ccc(CCC(=O)N2c3ccccc3C[C@@H]2C)cc1C	224361092	PWKZIKKTJPVQRJ-INIZCTEOSA-N	293.410	4.214	0	40	CIAB	
CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC)cc1	225697772	XGWNKEXGXFGZGT-QGZVFWFLSA-N	293.407	4.009	0	40	CIAB	
FC(F)(F)Oc1cccc2scc(Cl)c12	228926615	PSJVCYCKDVGNHV-UHFFFAOYSA-N	252.644	4.453	0	40	CIAB	
Cc1c(Br)cccc1/C=C\CCCCCO	1857793448	MBCGZRBHMSOMCM-YVMONPNESA-N	283.209	4.323	0	40	CIAB	
O=Cc1cccn1-c1nc(-c2ccc(Cl)cc2)cs1	1527239	NFLRRPVNXOTLIX-UHFFFAOYSA-N	288.759	4.067	0	40	CIAB	
COc1ccc(C2=CCCCCC2)c(OC)c1OC	1736972	GJJCDBAVAYEJSG-UHFFFAOYSA-N	262.349	4.060	0	40	CIAB	
COc1ccc(NC(=O)/C=C/c2ccccc2)cc1Cl	1986223	KPUVEKUINGFPJQ-JXMROGBWSA-N	287.746	4.001	0	40	CIAB	
CSc1ccc(CCC(=O)C2CCCCC2)cc1	2516691	VYSRWGLCJADJIS-UHFFFAOYSA-N	262.418	4.491	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(F)c(F)c(F)c2F)c(C)c1	3166649	FHYSYDVKUUMMNJ-UHFFFAOYSA-N	297.251	4.112	0	40	CIAB	
CC(C)CO[C@@H]1OCCC[C@@H]1[C@H](OCC(C)C)C(C)C	4411108	BFBDBHLREMZBIR-ZACQAIPSSA-N	286.456	4.109	0	40	CIAB	
C[C@H]1CCCCN1C(=O)C(c1ccccc1)c1ccccc1	5529140	SMRGCEVDNBUELI-INIZCTEOSA-N	293.410	4.220	0	40	CIAB	
Cc1cc(C)cc(NC(=S)N[C@@H]2CCC[C@H](C)[C@@H]2C)c1	5637159	GWHZBIVDQCOLDI-OFQRWUPVSA-N	290.476	4.415	0	40	CIAB	
CCc1ccccc1NC(=O)Nc1ccc(C)cc1	5954432	IPPWNTCXAWEGEC-UHFFFAOYSA-N	254.333	4.201	0	40	CIAB	
CCCCSCC(=O)c1ccc(Br)cc1	6051265	DSDWQEWWTYHRQG-UHFFFAOYSA-N	287.222	4.165	0	40	CIAB	
Cc1cnc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cn1	7669007	YGBNQYKLKBCBFC-UHFFFAOYSA-N	297.402	4.284	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc(Cl)cc2)c1	10542738	SKUGLPIXNXOIMF-CYBMUJFWSA-N	287.790	4.448	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cc(F)ccc2F)cc1C	13320079	VEMZBSIKQUXTCG-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
COc1ccc(/C=C/c2ccc3ccccc3n2)cc1O	14361523	VWSMTJHDWZLIJG-RMKNXTFCSA-N	277.323	4.119	0	40	CIAB	
CC(C)c1ccc(CN[C@H](C)[C@@H](O)c2ccccc2)cc1	22076450	GEAMTARHPCKIDL-DNVCBOLYSA-N	283.415	4.022	0	40	CIAB	
Cc1cc(OCCn2ncc3ccccc32)ccc1Cl	35606218	XBGAEFBLQLRAAC-UHFFFAOYSA-N	286.762	4.077	0	40	CIAB	
CC(C)(C)c1cc(Cl)ccc1OCC[C@H]1CCCNC1	42771037	YDNZESLITDQYEF-CYBMUJFWSA-N	295.854	4.406	0	40	CIAB	
Cc1ccc(-c2nc3ccc(N)cc3o2)cc1Cl	63021771	OVOLJDSWVRNOQZ-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
Clc1cccc(Oc2cncc(Br)c2)c1	66348337	NAWCDQFYAZDWIX-UHFFFAOYSA-N	284.540	4.290	0	40	CIAB	
CCCN1CCC[C@@H]1c1cccnc1N(C(C)C)C(C)C	72213017	NNFOUIWOPFPSCK-QGZVFWFLSA-N	289.467	4.252	0	40	CIAB	
O=C(NCc1cccc(Cl)c1)c1cc(F)ccc1Cl	72331788	KDNWVPXTOZAEPS-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
CCSc1cccc(NCc2scnc2C)c1	95429118	WBLNCLROHWUTJX-UHFFFAOYSA-N	264.419	4.176	0	40	CIAB	
C[C@H]1CCCC[C@@H]1Nc1cccc(-c2nccn2C)c1	95457163	ARWMFMOGYPQUJU-BBRMVZONSA-N	269.392	4.078	0	40	CIAB	
C[C@H](N[C@H](C)c1cccs1)c1noc(-c2ccccc2)n1	95969360	TVOXLLARNSOGDM-NEPJUHHUSA-N	299.399	4.210	0	40	CIAB	
Clc1cc(Cl)c2[nH]c(Cc3ccccc3)nc2c1	216913746	HSHMPFUNFGAPKZ-UHFFFAOYSA-N	277.154	4.461	0	40	CIAB	
CC=C1C[C@@H]2CC[C@H](C1)N2c1cccc(C(F)(F)F)n1	1775996038	RWFPUGQSRQMVBV-TXEJJXNPSA-N	282.309	4.178	0	40	CIAB	
Cc1c(-c2ccc(Cl)cc2)c(=O)oc2ccccc12	58016	PDPVZZDOIBMEDL-UHFFFAOYSA-N	270.715	4.422	0	40	CIAB	biogenic
CCc1ccc(C2=NN=C3CCCC[C@@H]3CC2)cc1	521286	CGKKQBBBQYECRE-CQSZACIVSA-N	254.377	4.378	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1cc(C)ccc1C	2378841	AAMIHWIYLDGMHP-UHFFFAOYSA-N	290.403	4.390	0	40	CIAB	
C[C@H]1N[C@H]2CC(C)(C)CC[C@@H]2c2c1[nH]c1ccccc21	4023360	GAYOPOORDLRTFT-ZLDLUXBVSA-N	268.404	4.494	0	40	CIAB	
O=C(O)/C=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1	6191510	RMUDYPIRNCPJPG-UTCJRWHESA-N	283.110	4.351	0	40	CIAB	
O=C(NCc1cccc2ccccc12)Nc1ccccc1F	6942561	XYPJSKOOQNCWNR-UHFFFAOYSA-N	294.329	4.301	0	40	CIAB	
CCOc1ccc(CNC(C)(C)CC(C)(C)C)cc1	7520707	ZTWPQYZZZCWUAP-UHFFFAOYSA-N	263.425	4.390	0	40	CIAB	
CC[C@@H]1CCCCN1c1ccc(C(F)(F)F)cc1N	8702537	XSMQCEWYJRYLGT-LLVKDONJSA-N	272.314	4.057	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc3c(c2)CCC3)c(Cl)c1	12853081	UUNUWFMZBNBEBR-UHFFFAOYSA-N	285.774	4.389	0	40	CIAB	
Cc1cc(OCc2nc3ccccc3[nH]2)cc(C)c1Cl	26474413	HXWPDSGLFQLEKI-UHFFFAOYSA-N	286.762	4.412	0	40	CIAB	
CCN(c1ccc(NC(=O)c2ccsc2)cc1)C(C)C	30639214	ACGNNJWVLHTUKA-UHFFFAOYSA-N	288.416	4.235	0	40	CIAB	
C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@@]2(C)C=CC(=O)C=C12	38599426	BFYIZQONLCFLEV-RQQUZUBOSA-N	296.410	4.030	0	40	CIAB	
CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCCCC1	40159582	DFXYCKRFUXULEC-UHFFFAOYSA-N	299.336	4.244	0	40	CIAB	
O[C@H](c1ccc(Oc2ccccc2)cc1)c1ccco1	40245254	RRQBDQRPCULULO-QGZVFWFLSA-N	266.296	4.154	0	40	CIAB	
Fc1cc(Br)ccc1-c1ccc(Cl)nc1	45028371	MTBYKOVETRKCDG-UHFFFAOYSA-N	286.531	4.304	0	40	CIAB	
Fc1cccc(OCc2ccccc2Br)c1F	62652420	UNUDLQJVMXVYQQ-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
CCCCNc1ncccc1[C@H]1CCCN1CCCC	72213604	LUNILNGTAWINIV-MRXNPFEDSA-N	275.440	4.231	0	40	CIAB	
C[C@H]1C[C@H](Sc2ccc(-c3ccccc3)cc2)C(=O)O1	77249876	CSFQJDPQWNQOAR-LRDDRELGSA-N	284.380	4.150	0	40	CIAB	
CCc1ccc([C@H](C)NC(=O)c2cccc(Cl)c2)cc1	78457565	BDRZAYNQGAFAPS-LBPRGKRZSA-N	287.790	4.393	0	40	CIAB	
FC(F)(F)c1ccc(Br)cc1N1CCCC1	95080870	FAPYPJBZIZQDTJ-UHFFFAOYSA-N	294.114	4.068	0	40	CIAB	
Fc1cc(F)cc(-c2cccc(Br)c2)c1	95728089	HSYFVTBVEXFSOS-UHFFFAOYSA-N	269.088	4.394	0	40	CIAB	
COc1ccc2cc(C(=O)c3ccc(F)cc3F)ccc2c1	95917091	MXWOIEGRFHUUMO-UHFFFAOYSA-N	298.288	4.358	0	40	CIAB	
Cc1ccc(C(=O)NC(C)(C)Cc2ccccc2)cc1C	96761795	WZAUDBXKSBOHCD-UHFFFAOYSA-N	281.399	4.055	0	40	CIAB	
CCCCCCCCCCCCCC(C(=O)O)C(=O)O	97949386	YGMGJMSLLNODQV-UHFFFAOYSA-N	286.412	4.473	0	40	CIAB	
FC(F)(F)CCCCOCCCCC(F)(F)F	140691482	NZFBMDXXOTVVEO-UHFFFAOYSA-N	266.225	4.468	0	40	CIAB	
COc1cccc(-c2nc3cc(C)cc(C)c3o2)c1OC	216869498	PWYVGLQFABFJEK-UHFFFAOYSA-N	283.327	4.129	0	40	CIAB	
Cc1ccc(CCC(=O)N[C@@H](C)c2ccc(F)cc2)cc1C	224832810	MPYRPENHPJYXMO-HNNXBMFYSA-N	299.389	4.253	0	40	CIAB	
CCCC(CCC)C(=O)c1cccc(F)c1OC	575359249	YLAQYGJNQVFIQU-UHFFFAOYSA-N	252.329	4.233	0	40	CIAB	
Cc1cc(N2CCCC[C@@H]2C(C)C)nc2c(N)cccc12	685938282	OPRCBBURLMFCAW-MRXNPFEDSA-N	283.419	4.140	0	40	CIAB	
Cc1cc(OC(=O)C2CCCCC2)ccc1Cl	149082	UUVJKEDUWKUPQQ-UHFFFAOYSA-N	252.741	4.134	0	40	CIAB	
Cc1ccc2c(Cl)c(C(=O)N3CCCCC3)sc2c1	185991	OILJRMFDYMRIIV-UHFFFAOYSA-N	293.819	4.489	0	40	CIAB	
O=C(Cc1ccccc1Cl)c1ccc(Cl)cc1	1689873	VMEPFMQBGKXQKU-UHFFFAOYSA-N	265.139	4.419	0	40	CIAB	
CCOc1ccc(-c2cn3ccc(Cl)cc3n2)cc1	1793840	XXSIFTMUVMXHMI-UHFFFAOYSA-N	272.735	4.053	0	40	CIAB	
Fc1c(Cl)c(F)c(Br)c(F)c1Cl	2573956	CZFXDIJFSGMXRV-UHFFFAOYSA-N	279.870	4.173	0	40	CIAB	in-vitro
O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc(F)c1	5816428	PWGDUDQSKMGYKA-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
C[C@H](NC(=O)C1(c2ccccc2)CCCC1)c1ccccc1	6468063	VFLDIBRTDCACET-INIZCTEOSA-N	293.410	4.376	0	40	CIAB	
O=C(Nc1ccccc1-c1nc2ccccc2s1)C1CC1	6509188	WDOKSUREPLBYIN-UHFFFAOYSA-N	294.379	4.312	0	40	CIAB	
S=c1[nH]nc(C2CCCCC2)n1Cc1ccccc1	6668653	XILSEGNRZUYELB-UHFFFAOYSA-N	273.405	4.037	0	40	CIAB	
CC(C)c1ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)cc1	6952491	YLZMPJKVVXWJPK-UHFFFAOYSA-N	280.327	4.052	0	40	CIAB	
Cc1cc(C(=O)N[C@@H](C)CCCC(C)C)c2ccccc2n1	7787340	YTNBALQBTTXPEH-AWEZNQCLSA-N	298.430	4.488	0	40	CIAB	
CSc1ccccc1NC(=O)c1ccccc1Cl	8169655	AFVVCKLUQHYXBG-UHFFFAOYSA-N	277.776	4.314	0	40	CIAB	
COc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1F	11427192	MLHSSXVTTDYGLZ-UHFFFAOYSA-N	293.725	4.048	0	40	CIAB	
Cc1ccc2[nH]c(C(=O)N[C@H](C)c3cccc(F)c3)cc2c1	13011996	MNBGDUSQQGBOOE-GFCCVEGCSA-N	296.345	4.106	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=S)Nc1cccnc1	13879163	ZMGLWPSFBYEYJA-LBPRGKRZSA-N	285.416	4.404	0	40	CIAB	
CC(=O)c1c(F)cccc1NCCc1c[nH]c2ccccc12	15111253	APULEGMMRVHWPC-UHFFFAOYSA-N	296.345	4.164	0	40	CIAB	
c1ccc([C@H]2CN(C[C@H]3CCOC3)CC23CCCCC3)cc1	19370014	ZGWSSYPZWUXYCD-IEBWSBKVSA-N	299.458	4.073	0	40	CIAB	
C[C@@H]1CCCC[C@H]1Nc1ccc(C(F)(F)F)cc1N	20383673	XBWPJMKLEKKNMI-BXKDBHETSA-N	272.314	4.278	0	40	CIAB	
CCc1ccccc1NC(=O)COc1cc(C)cc(C)c1C	22140874	RIPIPNPMAYINET-UHFFFAOYSA-N	297.398	4.192	0	40	CIAB	
C[C@H](NCc1cccc(Oc2ccccc2)c1)C1CC1	35136447	WTQPSQUCGFXOMB-AWEZNQCLSA-N	267.372	4.367	0	40	CIAB	
CCC(=O)c1ccc(Br)cc1C(F)(F)F	54270014	BLRUIZCVHXIZAJ-UHFFFAOYSA-N	281.071	4.061	0	40	CIAB	in-vitro
Cc1cc2c(Cl)nc(-c3ccccc3)nc2s1	72210123	ANUGBESAKYPGMH-UHFFFAOYSA-N	260.749	4.320	0	40	CIAB	
CC(C)(C)OC(=O)N1CCCC[C@H]1c1cccnc1Cl	72211526	JVVDZHZRUDOIKV-LBPRGKRZSA-N	296.798	4.197	0	40	CIAB	
COc1cc2c(Cl)c(C(=O)OC(C)C)sc2cc1C	91301780	UWBAHHHUSZKQMQ-UHFFFAOYSA-N	298.791	4.437	0	40	CIAB	
Cc1nc(CNc2ccccc2SC(C)C)oc1C	95966040	WNCUKPZCXULXJB-UHFFFAOYSA-N	276.405	4.404	0	40	CIAB	
Cc1ccc(S[C@H]2C(=O)[C@]3(C)CC[C@@H]2C3(C)C)cc1	104052376	CMLBTJJHSMPVLN-VBQJREDUSA-N	274.429	4.481	0	40	CIAB	
c1ccc([C@H]2CCN3CCc4c([nH]c5ccccc45)[C@@H]23)cc1	169354072	XOMCRCUXIXQLCN-FOIQADDNSA-N	288.394	4.255	0	40	CIAB	
CCCOC(=O)c1ccc(Nc2cc(C)ccc2C)c(N)c1	225418627	KFDQRISOMZEYDH-UHFFFAOYSA-N	298.386	4.196	0	40	CIAB	
CCCC(=O)Nc1c(C)cc(Br)cc1CC	226098000	LIRSUJHWBYNCMD-UHFFFAOYSA-N	284.197	4.059	0	40	CIAB	
Cc1ccccc1C(=O)NC1(c2cccs2)CCCC1	390827638	IKKPVANGTIOCQD-UHFFFAOYSA-N	285.412	4.256	0	40	CIAB	
Cc1cnc(Nc2ccc(C3CCCCC3)cc2)nc1O	408983026	ZWMIJINWHIZIMF-UHFFFAOYSA-N	283.375	4.282	0	40	CIAB	
OCc1cc(-c2ccccc2)nc2cccc(Cl)c12	685937011	HBDDIZGJVXBJOG-UHFFFAOYSA-N	269.731	4.048	0	40	CIAB	
CC(=O)N1C=Cc2ccccc2[C@@H]1c1c[nH]c2ccccc12	301517	YCHXQUZTRTXQKL-LJQANCHMSA-N	288.350	4.090	0	40	CIAB	biogenic
Cc1ccc(Cl)cc1NC(=O)c1ccccc1F	335672	QBCROFONQOBAKK-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1c(Cl)cccc1-c1ccc(/C=C/C(=O)O)o1	530359	LDNUKDMGAMDTIJ-SOFGYWHQSA-N	262.692	4.006	0	40	CIAB	
C[C@H](Nc1ncnc2cc(Cl)ccc12)c1ccccc1	1405668	GIMMFFUKGOPGBG-NSHDSACASA-N	283.762	4.456	0	40	CIAB	
CCCCC1(CC)COC([C@H]2CC=CCC2)OC1	1682740	DBCLHZJYRIHSPD-FHERZECASA-N	252.398	4.302	0	40	CIAB	
COc1cccc(C(=O)CCc2cccc(C)c2C)c1	2517424	YUXVDSVAOPOBCY-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
CCOc1ccccc1Nc1nc2ccccc2s1	3227363	XQPMBZFGLAEDIA-UHFFFAOYSA-N	270.357	4.439	0	40	CIAB	
C[n+]1c(/C=C/c2ccc(Cl)cc2)ccc2ccccc21	4377400	SJTQWZKOFBNYJK-XYOKQWHBSA-N	280.778	4.488	0	40	CIAB	
CC(C)[C@@H]1CC[C@@H](C)c2c(-c3ccccc3O)n[nH]c21	4649925	ATCWXXQVMNFGJE-NEPJUHHUSA-N	270.376	4.419	0	40	CIAB	
CCCn1c(CN(C)C2CCCCC2)nc2ccccc21	4910997	VFXYNZFFJVSHRP-UHFFFAOYSA-N	285.435	4.211	0	40	CIAB	
CC(C)[C@@H](CC(=O)O)c1c[nH]c2ccc(Cl)cc12	5066379	SRMKZQFWLYEPNL-SNVBAGLBSA-N	265.740	4.036	0	40	CIAB	
C[C@H](O)c1cccc(NC(=O)CCC2CCCCC2)c1	8382810	MIMOFQHSYCGCQW-ZDUSSCGKSA-N	275.392	4.039	0	40	CIAB	
CC(C)c1ccc(CCC(=O)N2CCC[C@H](C)C2)cc1	13671269	QEMNXWGMAGIKFT-HNNXBMFYSA-N	273.420	4.001	0	40	CIAB	
CC(C)Nc1ncc(-c2ccsc2)c(-c2cccnc2)n1	19450352	HNXPUZONYBOLGI-UHFFFAOYSA-N	296.399	4.087	0	40	CIAB	
Fc1ccc(-c2nnc(CSc3ccccc3)o2)cc1	19929532	YOZTZVCUTHNEIA-UHFFFAOYSA-N	286.331	4.168	0	40	CIAB	
Fc1ccc(-n2c(-c3ccccc3)c[nH]c2=S)cc1	26424318	HZLPHZIPWLMATR-UHFFFAOYSA-N	270.332	4.341	0	40	CIAB	
c1ccc2c(NC3CCCC3)nc(NC3CCCC3)nc2c1	41152416	LDSYLGIJMPBHJN-UHFFFAOYSA-N	296.418	4.339	0	40	CIAB	
CC[C@H](Nc1ncnc2sccc12)c1cccs1	49531342	RUBNUIGJZGGJLS-JTQLQIEISA-N	275.402	4.316	0	40	CIAB	
CCc1ccc(NC(=O)Nc2ccc(OC)cc2C)cc1	51355817	VAYRKYJRVLPVHM-UHFFFAOYSA-N	284.359	4.210	0	40	CIAB	
CC(C)(C)c1ccc(C[S@](=O)Cc2ccccc2)cc1	58158360	MJUPBUPXBPTJFM-FQEVSTJZSA-N	286.440	4.433	0	40	CIAB	
Clc1ccc2ccc(I)cc2c1	71256903	XDJGJGBNKXHRNN-UHFFFAOYSA-N	288.515	4.098	0	40	CIAB	
CC(C)CN1CCC[C@H]1c1ccc2ncccc2c1	72221791	DXBJCACWQJSISS-KRWDZBQOSA-N	254.377	4.028	0	40	CIAB	
Fc1cccc(COc2ccccc2C(F)(F)F)c1	95733676	AEOWYNOYPSVLHB-UHFFFAOYSA-N	270.225	4.424	0	40	CIAB	
Cc1cc(C)cc(Nc2nc3c(s2)C(=O)CCC3)c1	95942018	WZWWRLQYEHWXLN-UHFFFAOYSA-N	272.373	4.023	0	40	CIAB	
C[C@H]1C(O)[C@H](C)[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1	101840488	TUHNPNHADQMPAJ-OHDICMOHSA-N	295.426	4.048	0	40	CIAB	
Cc1occc1-c1nnc(SC[C@@H]2C[C@H]3CC[C@H]2C3)o1	108388603	PJVZAQUUXAWMHI-SRVKXCTJSA-N	290.388	4.166	0	40	CIAB	
CCN1C(=O)/C(=C\c2ccc(SC)cc2)c2ccccc21	201379147	ZBELUXMFDMASNY-VBKFSLOCSA-N	295.407	4.316	0	40	CIAB	
Cc1ccc2c(cnn2-c2ccccc2)c1Br	209758358	IDVHAILBAXYLBH-UHFFFAOYSA-N	287.160	4.096	0	40	CIAB	
Cc1cc(C)c([C@@H](C)NC(=O)c2ccccc2C)cc1C	223393195	TZMGPYYVCNIDOB-MRXNPFEDSA-N	281.399	4.411	0	40	CIAB	
Cc1ccc(CNC(=S)c2cccc(Cl)c2)cc1	408578116	VSCBSRDKZQOIAY-UHFFFAOYSA-N	275.804	4.114	0	40	CIAB	
S=C(c1cccc2ccccc12)N1CCCCC1	408718999	DVYGFNIJELWZDW-UHFFFAOYSA-N	255.386	4.001	0	40	CIAB	
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)NC1CCCCC1	41584	WIYLYWHEGQFEHP-PWSUYJOCSA-N	290.234	4.027	0	40	CIAB	
Cc1ccc(C(=O)CSCC(=O)c2ccc(C)cc2)cc1	166317	KPEQAIKDILGKSR-UHFFFAOYSA-N	298.407	4.102	0	40	CIAB	
C[C@H]1N[C@H]2CC(C)(C)CC[C@H]2c2c1[nH]c1ccccc21	274106	GAYOPOORDLRTFT-KYOSRNDESA-N	268.404	4.494	0	40	CIAB	
CCN(CC)C1=NC=CC(c2ccccc2)=C[C@H]1SC	343270	RCBINDWMUCCWLP-MRXNPFEDSA-N	286.444	4.069	0	40	CIAB	
Cc1nn2cc(-c3cccc(Cl)c3)cnc2c1Cl	1399476	ZMGHADYRVNWWLD-UHFFFAOYSA-N	278.142	4.012	0	40	CIAB	
Cc1cccc(C(=O)c2cccc3ccccc23)c1C(=O)O	1689902	BXZKSJZKQCAGIB-UHFFFAOYSA-N	290.318	4.077	0	40	CIAB	
CCC[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	1734018	KWSWFFQKWIXKJP-INIZCTEOSA-N	254.329	4.322	0	40	CIAB	
O=C(Nc1cccc(F)c1)Nc1ccccc1C(F)(F)F	1753314	AHOKXKJAXHXEJX-UHFFFAOYSA-N	298.239	4.489	0	40	CIAB	
O=C1O[C@@H](Nc2cc(Cl)ccc2Cl)c2ccccc21	2205689	KAYVYOIANHCMEF-CYBMUJFWSA-N	294.137	4.275	0	40	CIAB	
C[C@@H](Nc1nc(Cl)nc2ccccc12)c1ccccc1	2394034	RPGHTMMYAWEOGC-LLVKDONJSA-N	283.762	4.456	0	40	CIAB	
O=C(O)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1	3215145	CDSOETPFPCFBHL-NTEUORMPSA-N	276.694	4.104	0	40	CIAB	
Cc1ccc(NC(=O)c2cc3c(s2)CCC3)c(Cl)c1	3230863	OYPBBJWAHHKXQS-UHFFFAOYSA-N	291.803	4.451	0	40	CIAB	
CCN(CC)CCSc1nc2ccc(C)cc2cc1C	4929946	LRHHZYLODDGCRG-UHFFFAOYSA-N	288.460	4.286	0	40	CIAB	
COc1ccccc1Oc1ccc(N)cc1C(F)(F)F	8702504	SNJFYBKGFRPAIA-UHFFFAOYSA-N	283.249	4.089	0	40	CIAB	
C[C@H]1CCCCN1C(=O)c1cc2c(F)cccc2s1	9596515	YNUGQEKFPOATMA-JTQLQIEISA-N	277.364	4.055	0	40	CIAB	
CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21	11638218	RFWFCXLPBGQJPH-UHFFFAOYSA-N	275.760	4.489	0	40	CIAB	
C[C@H](O)c1ccc(Nc2nc3ccccc3s2)cc1	12542768	OSAFSJZMVPIRNK-JTQLQIEISA-N	270.357	4.093	0	40	CIAB	
Cc1cccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)c1	12984511	DFYGWOCHPZSZGJ-UHFFFAOYSA-N	278.355	4.345	0	40	CIAB	
Cc1ccc(C)c(NC(=O)Nc2ccc(F)cc2F)c1	13320075	APMMYGSTYHKBLV-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
CC(C)[C@H](C)N[C@@H](C)c1ccc(Br)cc1	20523304	ZLDFRHYSKSVRAJ-QWRGUYRKSA-N	270.214	4.144	0	40	CIAB	
FC(F)(F)CNc1ccccc1-c1ccccc1	21049312	GZOCGHXCYGVFFW-UHFFFAOYSA-N	251.251	4.328	0	40	CIAB	
N=C1CCCN1c1ccc(Cl)cc1C(=O)c1ccccc1	26771293	PHXCVJFKEIFGDK-UHFFFAOYSA-N	298.773	4.148	0	40	CIAB	
Cc1ccc(NC(=O)c2cccc(Cl)c2)c2cccnc12	31091725	ORKIKLYHZJUBNR-UHFFFAOYSA-N	296.757	4.449	0	40	CIAB	
O=C(c1ccc(F)cc1)c1cc(Cl)cc(Cl)c1	36940588	GHIXIBXUOPMWCC-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
O=C(c1cccc(F)c1)c1ccc(Cl)cc1Cl	40930076	ADLJITFIFRVNDP-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
Nc1nc(-c2ccc(F)cc2)cc(-c2ccc(Cl)cc2)n1	71977667	JHLWPMSOSWKBMI-UHFFFAOYSA-N	299.736	4.185	0	40	CIAB	
Fc1ccc(-c2cc3cc(Br)cnc3o2)cc1	72284043	WOTRDFJSZNXCEF-UHFFFAOYSA-N	292.107	4.396	0	40	CIAB	
C[C@@H]1CCCC[C@@H]1Nc1cccc(-c2nccn2C)c1	95457162	ARWMFMOGYPQUJU-CJNGLKHVSA-N	269.392	4.078	0	40	CIAB	
CCCCCOc1c(F)cc(C(=O)C(F)(F)F)cc1F	100794101	GDVVKZZALVYYQR-UHFFFAOYSA-N	296.235	4.279	0	40	CIAB	
C/C(CCO[C@@H]1CCCCO1)=C(/C)[Si](C)(C)C	195759990	SIOSZXOSJSIFQC-XTZCOPOCSA-N	256.462	4.134	0	40	CIAB	
Cc1ccc(SCCC(=O)N(C)Cc2ccccc2)cc1	248037439	STYKAWCTUNOWFI-UHFFFAOYSA-N	299.439	4.136	0	40	CIAB	
CNCc1ccccc1CCOc1cccc2ccccc12	1570001725	VBVVIYWNTIEWOG-UHFFFAOYSA-N	291.394	4.181	0	40	CIAB	
CCCC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1C	174066	SGFGAINPRMTBRJ-UHFFFAOYSA-N	293.370	4.277	0	40	CIAB	
CCc1cccc(C)c1NC(=O)/C=C/c1ccc(C)o1	375412	NEGDIJCSBZKVQQ-ZHACJKMWSA-N	269.344	4.111	0	40	CIAB	
CCCC[C@H](CC)C(=O)Nc1nnc(CC(C)(C)C)s1	2105519	YFJQSDNMNIZJQL-NSHDSACASA-N	297.468	4.282	0	40	CIAB	
O=C(O)CS[C@H](c1ccccc1)c1ccc(Cl)cc1	2641071	CXVSAFMADFFFAM-OAHLLOKOSA-N	292.787	4.247	0	40	CIAB	
CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl	2734193	FASLMDAJXBSZRK-UHFFFAOYSA-N	279.689	4.343	0	40	CIAB	
Cc1ccc(C)c(NC(=O)c2nc(Cl)ccc2Cl)c1	3447330	LLWUSCAUIJRFDE-UHFFFAOYSA-N	295.169	4.258	0	40	CIAB	
O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccccc1	3481003	HNINXJLOUDIAIV-MDZDMXLPSA-N	291.272	4.357	0	40	CIAB	
CC(C)(C)c1ccc([C@@H](O)c2cccc(F)c2)cc1	4242253	OBDGMXGLYZEIRU-MRXNPFEDSA-N	258.336	4.205	0	40	CIAB	
CC(C)Cc1ccc([C@H](C)C(=O)NC2CCCC2)cc1	4666411	LUTAPXIXQNTBQR-AWEZNQCLSA-N	273.420	4.047	0	40	CIAB	
Cc1ccc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)cc1	6190026	YBQYGRUBIQAUFF-VOTSOKGWSA-N	295.426	4.093	0	40	CIAB	
CC(C)c1ccc(NC(=S)NC2CCCC2)cc1	7529097	MBXGFKUCNRLPSP-UHFFFAOYSA-N	262.422	4.039	0	40	CIAB	
CCc1nn2c(c1-c1ccc(F)cc1)N=C(C)CC2(C)C	8570220	XNZJFTLWSPSFJZ-UHFFFAOYSA-N	285.366	4.483	0	40	CIAB	
CCc1ccc2occ(CC(=O)Nc3ccccc3C)c2c1	9430795	MIYCSVCODFLDMH-UHFFFAOYSA-N	293.366	4.485	0	40	CIAB	
O=C(Nc1ccc2c(c1)-c1ccccc1C2)c1ccoc1	10027701	RUZXSKOIHVCJBX-UHFFFAOYSA-N	275.307	4.103	0	40	CIAB	
O=C(Nc1ccccn1)c1cc2c(s1)CCCCCC2	12543421	AAUXPCBVOHSTJK-UHFFFAOYSA-N	286.400	4.054	0	40	CIAB	
Cc1[nH]c2ccc(C(=O)N(C)[C@@H](C)CC(C)C)cc2c1C	12971222	AUJICPUPPYPQQB-LBPRGKRZSA-N	286.419	4.291	0	40	CIAB	
CSc1cccc(NC(=O)N[C@H]2CCCC[C@@H]2C)c1	13320135	OLXOJPLTXHZAIN-FZMZJTMJSA-N	278.421	4.109	0	40	CIAB	
COc1cccc2cc([C@H](C)NC(=O)CC(C)(C)C)oc12	25139622	OIXGGBANMBORQO-NSHDSACASA-N	289.375	4.055	0	40	CIAB	
Cc1cccc(C(=O)N[C@@H](C)c2ccc3ccccc3c2)n1	27319307	WXNHFRVWVQWPNP-AWEZNQCLSA-N	290.366	4.034	0	40	CIAB	
CC(C)c1nc(CC(=O)Nc2ccccc2Cl)cs1	31663391	UCORNRMSRKBVEQ-UHFFFAOYSA-N	294.807	4.101	0	40	CIAB	
C[C@H](CNC(=O)CCSc1ccccc1)c1ccccc1	43700944	PNRSNWLJQXSNBU-OAHLLOKOSA-N	299.439	4.089	0	40	CIAB	
Oc1ccc([C@@H](NCc2ccsc2)c2ccccc2)cc1	58180792	VAPJGXATUJLOFT-SFHVURJKSA-N	295.407	4.333	0	40	CIAB	
CN1CCC[C@H]1c1ccc(SC2CCCCC2)nc1	72217227	QLARKBLXKUSQLO-HNNXBMFYSA-N	276.449	4.273	0	40	CIAB	
Cc1ccc(C=O)c(OCc2ccccc2Cl)c1C	95095137	QEIZRARZTZIVFN-UHFFFAOYSA-N	274.747	4.348	0	40	CIAB	
Fc1cc(F)c(Cl)c(OC(F)(F)Cl)c1Cl	95215523	GCALRQAUMBTULB-UHFFFAOYSA-N	283.435	4.440	0	40	CIAB	
CC(C)(C)OC(=O)NCCCCCCCCCCCO	143445095	YJFBFKGVUBJYMV-UHFFFAOYSA-N	287.444	4.014	0	40	CIAB	
CC(C)(C)c1ccc(C=O)c(OCc2ccccc2)c1	168103128	PPFAQHDRUCAWEU-UHFFFAOYSA-N	268.356	4.376	0	40	CIAB	
CCCN1c2c(OC)cc(C=O)cc2[C@@H](C)CC1(C)C	223181964	XWSZCTFKNVRJCQ-LBPRGKRZSA-N	275.392	4.010	0	40	CIAB	
Cc1ccc(NC(=O)c2cc(C)c(C)cc2C)cc1	225638342	VTZAWHZCOALILD-UHFFFAOYSA-N	253.345	4.173	0	40	CIAB	
O=C(COCc1ccccc1)c1ccc(F)c2ccccc12	382675383	NZAOOQDBTNSCII-UHFFFAOYSA-N	294.325	4.378	0	40	CIAB	
COc1ccc2c3c(ccc2c1)[C@H]1CCC(=O)[C@@]1(C)CC3	403849	LAFFTPKGTZPBMG-MJGOQNOKSA-N	280.367	4.247	0	40	CIAB	biogenic
CCCc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1	3268007	ZMUVXMXIFHDBEB-UHFFFAOYSA-N	277.371	4.074	0	40	CIAB	
Cc1ccc(F)cc1NC(=O)CSc1ccc(F)cc1	3492373	CXYVNDNFEILAKT-UHFFFAOYSA-N	293.338	4.004	0	40	CIAB	
CC(=O)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1	4815467	SRFYXELIJDFPCQ-UHFFFAOYSA-N	280.327	4.070	0	40	CIAB	
CCCc1cc2c(=O)c(-c3ccccc3)coc2cc1O	5686285	DPOGEZLKYIQAFE-UHFFFAOYSA-N	280.323	4.118	0	40	CIAB	biogenic
Cc1nn2cc(-c3ccc(Cl)c(Cl)c3)nc2s1	6315419	LGSCSKPSZMAVKU-UHFFFAOYSA-N	284.171	4.073	0	40	CIAB	
Cc1ccc(/C=C2\C(=O)Nc3cc(Cl)ccc32)s1	7155739	ZPXLZUKVXIBROB-GHXNOFRVSA-N	275.760	4.203	0	40	CIAB	
Oc1cccc(/C=C(\Cl)c2nc3ccccc3o2)c1	7914482	FNBKUDRLPHTLGF-XFXZXTDPSA-N	271.703	4.270	0	40	CIAB	
O=C(Nc1nc2ccc(Cl)cc2s1)[C@H]1CC=CCC1	13011485	KRZGWSDEARNRSR-VIFPVBQESA-N	292.791	4.245	0	40	CIAB	
COc1cccc(-n2c(-c3ccccc3)c[nH]c2=S)c1	13133635	MGRPQDYHNRJIHF-UHFFFAOYSA-N	282.368	4.210	0	40	CIAB	
C[C@H](CNC(=O)c1ccc(Cl)cc1F)c1ccccc1	16059845	KOAWGNNKNMBSJB-LLVKDONJSA-N	291.753	4.013	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)c1cc(N)ccc1Cl	19272739	PIDAHIMPVNODEH-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
Cc1cc(C)cc(OCCNc2c(C)cccc2C)c1	19738030	KHQFBQFCAKLKID-UHFFFAOYSA-N	269.388	4.411	0	40	CIAB	
O=C(c1ccc(Cl)s1)N1CCC[C@H]1c1cccs1	22131739	AOTGGXSLEMIZKM-VIFPVBQESA-N	297.832	4.440	0	40	CIAB	
CC(C)=CC(=O)N[C@H](C)c1ccc(Cl)cc1Cl	23154612	BPVURUGSHSGODS-SECBINFHSA-N	272.175	4.137	0	40	CIAB	
O=C(N[C@H](c1ccccc1)c1cc2ccccc2o1)C1CC1	24876813	SETNZMJLCJQYIT-GOSISDBHSA-N	291.350	4.048	0	40	CIAB	
CC(=O)c1cccc(Nc2ccnc3c(C)cccc23)c1	28313671	RRHTZJRXRMJHEC-UHFFFAOYSA-N	276.339	4.489	0	40	CIAB	
C[C@@H](NC(=O)/C=C/c1cccs1)c1ccc(Cl)s1	33191629	QQKILFNBVBLKLV-ILFKPUCNSA-N	297.832	4.354	0	40	CIAB	
O=C(Cc1cccs1)c1ccc(C(F)(F)F)cc1	38126066	QWKYMIGZRAHSFB-UHFFFAOYSA-N	270.275	4.192	0	40	CIAB	
Cc1ccccc1OCc1cccc(Br)c1	70238183	TXAMUNDWTAJMHM-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	
CCc1ccc(N2C(=O)CS[C@H]2c2ccccc2)cc1	71416024	JGKHIVYGMXEWOF-KRWDZBQOSA-N	283.396	4.028	0	40	CIAB	
Cc1cc(NC(=S)Nc2ccccc2F)ccc1F	71760601	DFYRVCOENXRJAE-UHFFFAOYSA-N	278.327	4.082	0	40	CIAB	
CC[C@H](N)c1cnc(SCc2ccccc2)c(C)c1	72222417	POZVQAAXPQOPRK-HNNXBMFYSA-N	272.417	4.092	0	40	CIAB	
C[C@@H](SCc1nnc(-c2ccco2)o1)c1cccs1	77959210	IGDUHWCZXKQGIX-SECBINFHSA-N	292.385	4.386	0	40	CIAB	
CCCC[C@@H](CC)CN[C@H](C)c1cccc(CO)c1	95444342	QXTHAJILGMYHSN-HUUCEWRRSA-N	263.425	4.046	0	40	CIAB	
Cc1ccc(NC(=O)c2cccc3c2CCCC3)c(F)c1	96171254	FACAOCRSKIIJLB-UHFFFAOYSA-N	283.346	4.265	0	40	CIAB	
S=C(NCc1ccc2ccccc2c1)Nc1ccccc1	116423723	SYEQGISKLYPCTR-UHFFFAOYSA-N	292.407	4.326	0	40	CIAB	
COc1ccc(C(=O)N[C@H](C)c2ccc(C)cc2C)cc1C	223838895	AVVDLDQIWHPFNX-OAHLLOKOSA-N	297.398	4.111	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)c1ccc(OCCC)cc1	224271542	RJAFVCNMDQUKGY-OAHLLOKOSA-N	291.435	4.422	0	40	CIAB	
Cc1cc(Br)cc(C)c1C(=O)C1CCCC1	309182368	FLOXTGJEGAQBKH-UHFFFAOYSA-N	281.193	4.439	0	40	CIAB	
COc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1	58009	QLGZUPAEDKGXOM-UHFFFAOYSA-N	286.714	4.122	0	40	CIAB	biogenic
C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(C(C)(C)C)cc1	141635	DEGJIXXNVBERER-CJNGLKHVSA-N	273.420	4.293	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)COc1cccc(C)c1	145176	WHVCCPXRWJNFDS-UHFFFAOYSA-N	297.398	4.137	0	40	CIAB	
O=C(Nc1ccc(N2CCCCC2)cc1)c1cccc(F)c1	345158	OLPFMOCCCLLBHJ-UHFFFAOYSA-N	298.361	4.068	0	40	CIAB	
Cc1ccc(NC(=O)[C@@]23CC[C@](C)(C(=O)C2)C3(C)C)cc1C	352755	PPRBFUQOCGMLES-RTBURBONSA-N	299.414	4.027	0	40	CIAB	
O=C(Nc1ccc(F)cc1)c1cc2c(s1)CCCC2	535458	KSFBLUREIPXJQB-UHFFFAOYSA-N	275.348	4.018	0	40	CIAB	
CN(CCC(=O)c1ccc(Cl)cc1)Cc1ccccc1	1706290	BMDXERCMKPFTNF-UHFFFAOYSA-N	287.790	4.045	0	40	CIAB	
COc1cccc(C(=O)CCc2c(C)cccc2C)c1	2517580	LHOLQTRSNFRBRP-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
O=C(CCc1ccccc1)Nc1cccc2c1CCCC2	3058114	IOAAVZLARXVESQ-UHFFFAOYSA-N	279.383	4.137	0	40	CIAB	
O=C(CC12CC3CC(CC(C3)C1)C2)c1ccccc1	3866437	YRBSXKFXIFONEN-UHFFFAOYSA-N	254.373	4.476	0	40	CIAB	
Cc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2F)o1	5062321	DKTBSXZCIRRXTF-FNORWQNLSA-N	279.698	4.032	0	40	CIAB	
CCOc1ccc(C(=O)Nc2cccc(C)c2)cc1Cl	5673716	KCHUVXXZTCRWAF-UHFFFAOYSA-N	289.762	4.299	0	40	CIAB	
C[C@@H](NC(=O)c1ccccc1)c1ccc2c(c1)CCCC2	7705999	GNCNIPPOTYDCDR-CQSZACIVSA-N	279.383	4.056	0	40	CIAB	
CCCCC(=O)Nc1ccc(N2CCCC[C@H]2C)cc1	9064412	TYPFFMNJFPMCEJ-CQSZACIVSA-N	274.408	4.194	0	40	CIAB	
CCCC(=O)Nc1nc(-c2ccc(SC)cc2)cs1	10555928	VXFLBZHFSPLHEN-UHFFFAOYSA-N	292.429	4.271	0	40	CIAB	
CCc1ccc2nc(NC(=O)C3CCCCC3)sc2c1	11639152	VPVVAEHXFIAVSQ-UHFFFAOYSA-N	288.416	4.378	0	40	CIAB	
CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1cccc(C)c1C	14013470	IKICCLSYVIBNHJ-SFHVURJKSA-N	297.398	4.408	0	40	CIAB	
Cc1cc(C)c(C)c(C(=O)Cc2ccccc2)c1C	37353709	XBEBOKJTAKOJFQ-UHFFFAOYSA-N	252.357	4.346	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cccc(F)c2C)cc1C	51354201	IFICYDMPLSMVEG-UHFFFAOYSA-N	272.323	4.395	0	40	CIAB	
Cc1ccc(F)c(NC(=O)Nc2cc(F)ccc2F)c1	51354451	PIRQHTPUIWHPBS-UHFFFAOYSA-N	280.249	4.056	0	40	CIAB	
Cc1ccc2ccccc2c1[C@@H](O)c1ccc(F)cc1	160990724	WHGOIZLWFURDQX-SFHVURJKSA-N	266.315	4.369	0	40	CIAB	
CCCOc1ccc2c(c1)c(CNCC)c(C)n2CCC	223764061	RFKOVIMKQNEVNC-UHFFFAOYSA-N	288.435	4.258	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1)NCCC1=CCCCC1	225303443	OCUMYIXOJDFQRB-UHFFFAOYSA-N	291.822	4.279	0	40	CIAB	
Cc1cc(C)cc(Nc2ccc(C(=O)OC(C)C)cc2N)c1	225419533	BHSLENXAMVWIIO-UHFFFAOYSA-N	298.386	4.194	0	40	CIAB	
O=C(O)c1sc2cc(F)cc(Cl)c2c1Cl	228936499	ZNGGQQGUEUQHKV-UHFFFAOYSA-N	265.092	4.045	0	40	CIAB	
CC(C)CN1C(=O)/C(=C\c2ccccc2)c2ccccc21	409117825	OJPGCEKEADJOAO-ATVHPVEESA-N	277.367	4.230	0	40	CIAB	
Clc1cnc(NCc2ccc(-c3ccoc3)cc2)nc1	1775970393	LHKZNGOKHRUFBM-UHFFFAOYSA-N	285.734	4.002	0	40	CIAB	
CCc1nc2ccccc2n1Cc1c(F)cccc1Cl	572605	YBRKIBDUCKQQLT-UHFFFAOYSA-N	288.753	4.440	0	40	CIAB	
CC1(C)Cc2nc3ccccc3nc2-c2ccccc21	1578753	QKPSDVRNXOGUFW-UHFFFAOYSA-N	260.340	4.131	0	40	CIAB	
CCOP(=O)(OCC)OCc1ccc(C)c(C)c1	1608557	XOVCIWPCZPLXPV-UHFFFAOYSA-N	272.281	4.001	0	40	CIAB	
COc1ccccc1/C=C/C(=O)Nc1ccccc1C(C)C	1918796	HIEGRWGHFLDLBQ-OUKQBFOZSA-N	295.382	4.471	0	40	CIAB	
O=C(OCc1ccccc1Cl)c1cccc(Cl)c1	1948598	WDULJMGSLABFMO-UHFFFAOYSA-N	281.138	4.350	0	40	CIAB	
CC(C)N(Sc1nc2ccccc2s1)C(C)C	2041181	ILSQBBRAYMWZLQ-UHFFFAOYSA-N	266.435	4.422	0	40	CIAB	
CSc1ccc(C(=O)CCc2ccccc2)cc1	2516323	AQGAYFGXRQFEGI-UHFFFAOYSA-N	256.370	4.224	0	40	CIAB	
COc1ccccc1CCC(=O)c1cc(F)cc(Cl)c1	2516477	GYNHJZYFCXRBNB-UHFFFAOYSA-N	292.737	4.303	0	40	CIAB	
CCSc1ccc2c3c(ccc2[n+]1CC)CCCC3	4555431	AIYMQIJYKOZJGW-UHFFFAOYSA-N	272.437	4.138	0	40	CIAB	
C[C@@H](NC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1	5457963	LKEAEGWWWHUSMV-CYBMUJFWSA-N	293.341	4.470	0	40	CIAB	
CCCCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2CC	5553584	LRJBQYWDUUDHOL-QXAKKESOSA-N	287.447	4.107	0	40	CIAB	
CC[C@H]1CCCCN1C(=S)Nc1ccc(Cl)cc1	7557938	WOUSBGYOOBCOSI-ZDUSSCGKSA-N	282.840	4.301	0	40	CIAB	
Cc1ccc(NC(=O)[C@@H]2Cc3ccc(C)cc3S2)c(C)c1	8704118	JDURMFMCDHYJFU-KRWDZBQOSA-N	297.423	4.267	0	40	CIAB	
CC(C)[C@H](C)NC(=O)c1ccc(COc2ccccc2)cc1	10141157	RDDHPIKKDHQEED-HNNXBMFYSA-N	297.398	4.040	0	40	CIAB	
Cc1cc([C@@H]2CCCCCN2Cc2cccs2)on1	12337042	RLOUDGRFQDOSIA-AWEZNQCLSA-N	276.405	4.162	0	40	CIAB	
Cc1c(C(=O)Nc2ccncc2)oc2c(Cl)cccc12	12553164	RVKOGHHWGVDONS-UHFFFAOYSA-N	286.718	4.042	0	40	CIAB	
CC(C)Oc1ccccc1C(=O)Nc1cccc(Cl)c1	14663934	AIIOGXIGYQGWJX-UHFFFAOYSA-N	289.762	4.380	0	40	CIAB	
CCCCOc1ccc(C(=O)Nc2ccc(N)cc2C)cc1	19736400	AQDIMXJWSPLRCK-UHFFFAOYSA-N	298.386	4.008	0	40	CIAB	
CCOc1cc(CNc2cc(Cl)ccc2C)ccc1O	19875260	FPHZXOVKVMDGEG-UHFFFAOYSA-N	291.778	4.365	0	40	CIAB	
O=C(Cc1cccc(F)c1)Nc1c(Cl)cccc1Cl	19934890	ODHDQWAYEXTKRW-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
Clc1ccccc1-c1nc(Cl)n(-c2ccccc2)n1	22125200	USIVKWFFKFUFDG-UHFFFAOYSA-N	290.153	4.241	0	40	CIAB	
Cc1ccc(C(=O)N2CCC[C@H]2c2ccccc2)c(C)c1	22328552	OTNGKGDOJGXVCB-SFHVURJKSA-N	279.383	4.281	0	40	CIAB	
COc1ccc(Cl)cc1C(=O)C1CCCCC1	36172537	MICCUXBNKHTYPW-UHFFFAOYSA-N	252.741	4.112	0	40	CIAB	
CC(=O)c1cccc(NC(=O)C[C@@H](C)CC(C)(C)C)c1	36889637	DZIALJRIMNJGFW-GFCCVEGCSA-N	275.392	4.290	0	40	CIAB	
Cc1cc(C)c(C)c(Oc2ncnc3ccsc23)c1	48391427	YTIXDHBLMFAINV-UHFFFAOYSA-N	270.357	4.409	0	40	CIAB	
OC1=Nc2ccsc2[C@H](c2ccsc2)SC1	71283239	ICHYBWLUDOTZOV-JTQLQIEISA-N	267.400	4.234	0	40	CIAB	
CCCN1CCC[C@H]1c1ccc(N2CCCCCC2)nc1	72216644	SLKBUCTXOSYSDX-KRWDZBQOSA-N	287.451	4.009	0	40	CIAB	
CCc1cccc(NC(=S)N2c3ccccc3C[C@H]2C)c1	72332211	FZPLVLZSAQAEBI-CYBMUJFWSA-N	296.439	4.397	0	40	CIAB	
Cc1cc(C)c2nccc(Nc3ccccc3C(=O)O)c2c1	78401425	FQLWGAZBNRMHDA-UHFFFAOYSA-N	292.338	4.293	0	40	CIAB	
COc1ccc(CCC(=O)Nc2cccc(C)c2C)cc1C	223151688	JKJXSYUSYQHWBV-UHFFFAOYSA-N	297.398	4.192	0	40	CIAB	
CCCN(CCCC(=O)O)c1cccc(Cl)c1Cl	224993948	DDYLPRLQRRFBPP-UHFFFAOYSA-N	290.190	4.075	0	40	CIAB	
CCCCNCc1ccc(OCCCC)c(OCC)c1	225157067	BFKFIWYQPSAVDE-UHFFFAOYSA-N	279.424	4.154	0	40	CIAB	
Cc1csc(=Nc2ccccc2)n1Cc1ccccc1	309708509	IWNAQJVTTDGFOW-UHFFFAOYSA-N	280.396	4.139	0	40	CIAB	
N#Cc1cnccc1Nc1ccc(-c2ccccc2)cc1	399560868	FHAACPKBHVUIKZ-UHFFFAOYSA-N	271.323	4.364	0	40	CIAB	
Cc1c(C(=O)C(F)(F)Cl)cccc1C(F)(F)F	575242720	DVBWOXJDOMNWSW-UHFFFAOYSA-N	272.600	4.028	0	40	CIAB	
Cc1ccc(O[C@H](C)C(=O)Nc2ccc(C)c(C)c2)cc1	364821	SMDLRTXSHCYOST-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
O=C(CSc1ccc(Cl)cc1)c1ccccc1	1668523	KVOQYEBYGPHYNS-UHFFFAOYSA-N	262.761	4.315	0	40	CIAB	
Cc1ccc(OCc2ccc(Br)cc2)cc1	1712762	MFNOBENHKJPNQF-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	
CCCCC[C@@H](Oc1ccc(Cl)cc1C)C(=O)O	1732197	AZOWTCLHNDHGBR-CYBMUJFWSA-N	270.756	4.061	0	40	CIAB	
O=C(CCc1ccc(Br)cc1)c1ccccc1	2516744	MHNUDVYKHUVNCC-UHFFFAOYSA-N	289.172	4.265	0	40	CIAB	
O=C(Cc1cccc(F)c1)c1ccc(Br)cc1	2579758	KRCJHEXCZGDBDC-UHFFFAOYSA-N	293.135	4.014	0	40	CIAB	
CC(=O)Oc1ccccc1-c1csc(-c2ccccc2)n1	5383345	CASQANGHYZLUDE-UHFFFAOYSA-N	295.363	4.402	0	40	CIAB	
CCCC[C@H](CC)CNC(=O)Nc1ccc(F)cc1	6204152	MPQBMFGWFZJVMN-LBPRGKRZSA-N	266.360	4.164	0	40	CIAB	
C[C@@H]1CCC[C@@H](C)N1NC(=O)Nc1cccc2ccccc12	6851563	GCWLJJIAVCLHFW-ZIAGYGMSSA-N	297.402	4.139	0	40	CIAB	
CC(C)c1ccc(C(=O)NCc2ccccc2Cl)cc1	8034527	KKYAZQIXJZNMEE-UHFFFAOYSA-N	287.790	4.393	0	40	CIAB	
COc1ccc(Oc2ccc(-n3cccc3C=O)cc2)cc1	8701937	CYFIKCUOWORMSC-UHFFFAOYSA-N	293.322	4.091	0	40	CIAB	
Cc1cccc(NC(=O)N[C@H]2CCSc3ccccc32)c1	12999542	MNGGFOGTOKDGBX-HNNXBMFYSA-N	298.411	4.354	0	40	CIAB	
CCc1ccc(N2C(=O)CS[C@H]2c2ccc(C)cc2)cc1	19943978	VEORHGGLXAKSIC-SFHVURJKSA-N	297.423	4.336	0	40	CIAB	
Cc1ccc([C@@H](N)c2cccc(C(F)(F)F)c2)cc1	19968756	CAIRZEHPIUVCQJ-CQSZACIVSA-N	265.278	4.062	0	40	CIAB	
Cc1cc(Oc2ccc(C(=O)O)cn2)ccc1C(C)C	20006790	KXFZOMKBSJITPC-UHFFFAOYSA-N	271.316	4.004	0	40	CIAB	in-vitro
CCCOc1ccc(-c2cnc3n2CCCCC3)cc1	27027585	PARQKEMIPYQCEG-UHFFFAOYSA-N	270.376	4.065	0	40	CIAB	
CC[C@@H](C)c1ccc(OC[C@H]2CCCNC2)c(Cl)c1	42775068	LRLSKFFTAWXGSJ-OLZOCXBDSA-N	281.827	4.232	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)Cc2ccccc2Cl)cc1	43747349	FRRDXZZQTKOILR-CYBMUJFWSA-N	287.790	4.068	0	40	CIAB	
C[C@H](Cc1cccc(Cl)c1)NC(=O)Nc1ccccc1	48325449	SJUNUWGJQDXFAR-GFCCVEGCSA-N	288.778	4.093	0	40	CIAB	
CCCn1cc(C(=O)Nc2ncc(C)s2)c2ccccc21	57225803	HZBHFZOERXCDKG-UHFFFAOYSA-N	299.399	4.069	0	40	CIAB	
O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1cccs1	59186105	BOICEYWDULFSKF-XFFZJAGNSA-N	295.285	4.260	0	40	CIAB	
CC(C)CN1CCCC[C@@H]1c1cccnc1NC1CCC1	72213920	XLXXMYIELOVDLI-QGZVFWFLSA-N	287.451	4.229	0	40	CIAB	
Cc1ccc(NC(=O)/C=C/c2ccc(C)nc2)c(Cl)c1	95465593	GDLGVTZYLAYTOP-SOFGYWHQSA-N	286.762	4.004	0	40	CIAB	
Cc1noc(C)c1[C@@H](C)N[C@@H]1CCc2cc(Cl)ccc21	95968007	OTNSYZOJYMXMKI-RFAUZJTJSA-N	290.794	4.283	0	40	CIAB	
CC[C@H]1CCCN([C@H](C)c2c(F)cccc2F)C1	106862120	WTUFKUGXDYGWLD-NEPJUHHUSA-N	253.336	4.148	0	40	CIAB	
CCOc1ccc(CNc2ccc(F)cc2)cc1OCC	106956481	XWTDECVROGHRNZ-UHFFFAOYSA-N	289.350	4.235	0	40	CIAB	
Cc1ccc(NC(=O)CSCc2ccc(F)cc2)cc1	148705	DISUANHZBIOFQJ-UHFFFAOYSA-N	289.375	4.006	0	40	CIAB	
Cc1cccc(-c2noc(COc3cccc(C)c3C)n2)c1	199771	FQOIJHVMMAVMKB-UHFFFAOYSA-N	294.354	4.241	0	40	CIAB	
c1ccc([C@H]2SC3=NCCCN3Cc3ccccc32)cc1	1568871	LRAPXKZKQWVQCT-QGZVFWFLSA-N	294.423	4.085	0	40	CIAB	
CC(C)N(C(=O)c1ccc(Cl)c(Cl)c1)C(C)C	1597750	UNOSTPUGMODIOA-UHFFFAOYSA-N	274.191	4.252	0	40	CIAB	
CC(C)N(CCOC(=O)Nc1ccc(Cl)cc1)C(C)C	1671719	MOULRGOLABYCPY-UHFFFAOYSA-N	298.814	4.007	0	40	CIAB	
CCc1ccccc1NC(=O)Cc1ccc(C)c(C)c1	3557626	LFBQUEPENGBXEI-UHFFFAOYSA-N	267.372	4.047	0	40	CIAB	
Cc1ccc(-c2onc3ccc(C4(C)OCCO4)cc23)cc1	4060967	KKLCKTBAJKZYFQ-UHFFFAOYSA-N	295.338	4.023	0	40	CIAB	
COc1ccc2c(c1)[C@]1(c3ccccc3)c3ccccc3[C@@H]21	4792367	QLGDCRRXHDSRQI-SFTDATJTSA-N	284.358	4.489	0	40	CIAB	
Cc1ccccc1-n1c(-c2ccc(F)cc2)n[nH]c1=S	6188763	MTWZPVCYLATJQM-UHFFFAOYSA-N	285.347	4.044	0	40	CIAB	
CCCCCCn1c([C@@H]2CCCO2)nc2ccccc21	7343604	AYOOODPYQOGRBO-INIZCTEOSA-N	272.392	4.468	0	40	CIAB	
CCCCCNC(=O)c1ccccc1SC(C)C	8050202	JOPPBHXWWZBWIC-UHFFFAOYSA-N	265.422	4.107	0	40	CIAB	
COc1ccc2cc([C@H](C)C(=O)NC3CCCC3)ccc2c1	8076242	IRMBCSIZOJMDIQ-ZDUSSCGKSA-N	297.398	4.011	0	40	CIAB	
Cc1ccc(NCc2ccc(Br)cc2)cc1	8701810	KKBVRQJLCJSJPW-UHFFFAOYSA-N	276.177	4.370	0	40	CIAB	
C[C@@H](NC(=O)c1cccc(Cl)c1Cl)c1ccccc1	12599231	RSAWHOYGOXPJPP-SNVBAGLBSA-N	294.181	4.484	0	40	CIAB	
O=C(Nc1ccncc1)c1ccc(C2CCCCC2)cc1	12634549	ZNHJQAMTPREVPP-UHFFFAOYSA-N	280.371	4.382	0	40	CIAB	
O=C(O)/C=C/c1ccccc1OCc1ccccc1Cl	13747757	NQOCFZRBNPQLLF-MDZDMXLPSA-N	288.730	4.017	0	40	CIAB	
O=C(Nc1cc(F)ccc1F)c1ccc(F)cc1Cl	15005467	XEWJTQQLPGRBJL-UHFFFAOYSA-N	285.652	4.010	0	40	CIAB	
Cc1ccc(NCc2cccc3[nH]ccc23)c(C)c1	15423564	QYVIBPYRJQQRLZ-UHFFFAOYSA-N	250.345	4.397	0	40	CIAB	
Clc1cccc(NCc2cn3ccccc3n2)c1Cl	20246403	YSIJWRRFBVHZGB-UHFFFAOYSA-N	292.169	4.253	0	40	CIAB	
O=C1[C@H]2CC=CC[C@H]2C1(c1ccccc1)c1ccccc1	38337907	YJSGIVZKTOOYSL-ZWKOTPCHSA-N	274.363	4.138	0	40	CIAB	
c1ccc(Cc2ccc(OCC[C@H]3CCCCN3)cc2)cc1	42773290	YZFJRNKYCWHZOL-LJQANCHMSA-N	295.426	4.188	0	40	CIAB	
Cc1cccc(C(=O)c2cccc(Oc3ccccc3)c2)n1	45028483	VQEVCYRTKABENB-UHFFFAOYSA-N	289.334	4.413	0	40	CIAB	
Clc1cccc(Cl)c1SC[C@@H]1CCCNC1	83308937	HVAZFZURIKESEP-SECBINFHSA-N	276.232	4.085	0	40	CIAB	
CCOc1ccc(C(=O)c2ccc(Cl)c(C)c2)cc1	95916522	DYMPMFGHWGJFKB-UHFFFAOYSA-N	274.747	4.278	0	40	CIAB	
CCCOc1ccccc1C(=O)N(CC)c1ccccc1	96319254	NHCAQMQPJYNEMJ-UHFFFAOYSA-N	283.371	4.142	0	40	CIAB	
CCC1(CC)C[C@@H](NC(=O)C(C)(C)C)c2ccccc2O1	225086822	ZIORJCWFMFFMQE-CQSZACIVSA-N	289.419	4.231	0	40	CIAB	
CCCc1nc(-c2ccccc2OC(C)C)ccc1C(=O)O	585265022	FDJVRFRBUYWCIN-UHFFFAOYSA-N	299.370	4.187	0	40	CIAB	
CC(C)C[C@H](N)C1(c2ccccc2Cl)CCC1	1772715056	WXOCLKCIOPRIGG-AWEZNQCLSA-N	251.801	4.135	0	40	CIAB	
Cc1occc1C(=O)Nc1cc(Cl)cc(Cl)c1	253645	HICDUEOAOUJPJK-UHFFFAOYSA-N	270.115	4.147	0	40	CIAB	
COc1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1	831988	NYSJYJXNHGTXPJ-UHFFFAOYSA-N	296.153	4.254	0	40	CIAB	
CCCN(CCC)C(=O)c1cc(Cl)ccc1Cl	2748745	LULRJMYOUJGMOU-UHFFFAOYSA-N	274.191	4.256	0	40	CIAB	
C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O	3875365	LGHBWDKMGOIZKH-CBZIJGRNSA-N	254.373	4.112	0	40	CIAB	biogenic,in-vitro
CC[C@H](CCCCCCCCCCC(=O)O)C(=O)O	5317742	IEYDLPSFMLCMPX-CYBMUJFWSA-N	272.385	4.083	0	40	CIAB	
O=C(c1ccc(Cl)cc1)N1CCC(c2ccccc2)CC1	5682228	NUSJMIPIHVAHIG-UHFFFAOYSA-N	299.801	4.360	0	40	CIAB	
O=C(CC12CC3CC(CC(C3)C1)C2)N1CCc2ccccc21	6375367	ADNQQTIOEVOCQB-UHFFFAOYSA-N	295.426	4.182	0	40	CIAB	
O=C(c1cc2cc(Cl)ccc2o1)N1CCCCCC1	7912664	SGUHUBNCEBXPLB-UHFFFAOYSA-N	277.751	4.102	0	40	CIAB	
Cc1cccc(CNC(=O)c2ccc(C(C)(C)C)cc2)c1	13670400	DIKAXCWZHXEYMR-UHFFFAOYSA-N	281.399	4.223	0	40	CIAB	
CC[C@@H](NC(=S)Nc1ccc(C)cc1)c1ccccc1	13931512	VAFXQSVDTLXRBD-MRXNPFEDSA-N	284.428	4.433	0	40	CIAB	
COc1cc(C)ccc1Oc1c(N)cccc1Cl	14629291	DGNQCRDHJGQQOF-UHFFFAOYSA-N	263.724	4.032	0	40	CIAB	
CCOc1ccc(CNc2ccccc2OC(C)C)cc1	19737480	YWOMHCOZUZOZCZ-UHFFFAOYSA-N	285.387	4.485	0	40	CIAB	
Cc1c(C(=O)N[C@@H](C)CCC(C)C)oc2ccc(F)cc12	20675287	ZRLIGIFQBDEPRP-NSHDSACASA-N	291.366	4.435	0	40	CIAB	
COc1ccc([C@H](CC(C)C)NC(=O)c2ccccc2)cc1	30856431	BBZLSUQZLOWQQQ-SFHVURJKSA-N	297.398	4.212	0	40	CIAB	
C[C@@H](CC(=O)O)CC(=O)c1ccc(-c2ccccc2)cc1	34128118	AFGNBPYPCPUOEN-CYBMUJFWSA-N	282.339	4.037	0	40	CIAB	
CC(C)=C[C@@H]1[C@@H](C(=O)Nc2cccc3cccnc23)C1(C)C	37124513	LKUAKUFEXCQQJN-ZBFHGGJFSA-N	294.398	4.412	0	40	CIAB	
O=C(NCc1ccc2ccccc2c1)c1ccccc1Cl	45201132	FECXQJXQXPQZDJ-UHFFFAOYSA-N	295.769	4.423	0	40	CIAB	
Cc1ccc(F)cc1C(=O)c1ccc(Br)cc1	55199045	APXIYOJGBHYJAZ-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
CCOc1cccc(NC(=O)c2cc3ccccc3o2)c1	55767684	BRAFADKJMWNOPL-UHFFFAOYSA-N	281.311	4.084	0	40	CIAB	
FC(F)(F)c1ccn(Cc2c(Cl)cccc2Cl)n1	60100317	WCRQHTPDMUFGPA-UHFFFAOYSA-N	295.091	4.257	0	40	CIAB	
CC(C)CCOc1cc(C(=O)O)cc2sccc12	72228334	JPGDSXPLMXDYKD-UHFFFAOYSA-N	264.346	4.024	0	40	CIAB	
c1csc([C@@H]2CCCN2c2ccnc3ccncc23)c1	72313870	JKKIVAKMNQFUJE-HNNXBMFYSA-N	281.384	4.033	0	40	CIAB	
CCc1ccccc1NC(=O)N(C1CC1)[C@@H](C)C(C)C	79067606	LYGORVQDNYBFCH-ZDUSSCGKSA-N	274.408	4.290	0	40	CIAB	
Fc1ccc([C@H](CC(F)(F)F)NCc2ccco2)cc1	92850462	FPCZGRPZTJKYQG-ZDUSSCGKSA-N	287.256	4.202	0	40	CIAB	
CCOc1ccccc1C(=O)c1cc(F)cc(Cl)c1	95916224	GCABNARIEXZVHZ-UHFFFAOYSA-N	278.710	4.109	0	40	CIAB	
FC(F)c1c(Br)cccc1Br	112731847	UXNILIILGRHOPO-UHFFFAOYSA-N	285.913	4.149	0	40	CIAB	
COc1cc(Br)ccc1Oc1ccccc1	115300922	VHSOFNWXRPCZNY-UHFFFAOYSA-N	279.133	4.250	0	40	CIAB	
Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1N	216919434	PNFHOKFMRVJZHI-UHFFFAOYSA-N	292.169	4.427	0	40	CIAB	
Cc1ccc(C)c([C@@H](C)NC(=O)Cc2ccc(C)c(C)c2)c1	218804040	KQLBAAVCJQPPOU-QGZVFWFLSA-N	295.426	4.340	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)Cc1ccc(CC)cc1	225117777	QVDVNWQZAKGRCG-MRXNPFEDSA-N	275.436	4.124	0	40	CIAB	
CCC[C@@H]1CC[C@@H]2[C@@H](O1)c1ccc(O)cc1OC2(C)C	257301645	RZGCNEVWTIZPFU-XPKDYRNWSA-N	276.376	4.200	0	40	CIAB	
Cc1ccc(Cl)cc1C(=O)COCc1ccccc1	382693614	JSYQSYZUKFFIMA-UHFFFAOYSA-N	274.747	4.048	0	40	CIAB	
Cc1ccc(Cl)c(O[P@@](C)(=O)Nc2ccccn2)c1	510171	YVGCVSLXOJODSR-LJQANCHMSA-N	296.694	4.357	0	40	CIAB	
Cc1ccc2c(c1)-c1cc(C)nn1[C@H](c1cccs1)N2	817743	DJBCHQJUBVPAGR-MRXNPFEDSA-N	281.384	4.201	0	40	CIAB	
Cc1cc2ccccc2c[n+]1Cc1ccc2ccccc2n1	1640797	DUKLLJBMSQDGJM-UHFFFAOYSA-N	285.370	4.032	0	40	CIAB	
Cc1ccc(SCC(=O)N[C@H]2CCCC[C@H]2C)c(C)c1	2621653	NQGDHPZXFNMYBB-HIFRSBDPSA-N	291.460	4.090	0	40	CIAB	
CCc1ccc(Cl)c(CC)c1NC(=O)c1ccccn1	3333352	BCXTVBLZORWEJA-UHFFFAOYSA-N	288.778	4.112	0	40	CIAB	
CC(=O)c1c(Nc2ccc(C(C)C)cc2)oc(C)cc1=O	4622446	JHXHZLUHTYJHEU-UHFFFAOYSA-N	285.343	4.018	0	40	CIAB	
CC(C)(C)c1ccc(NC(=O)c2cccc(F)c2)cc1	5577683	XYITUWWFNINPNZ-UHFFFAOYSA-N	271.335	4.376	0	40	CIAB	
O=C(c1ccc(Cl)cc1)[C@H]1C[C@@H]1c1ccccc1	5684907	SESAUKNQPZECGG-CABCVRRESA-N	256.732	4.326	0	40	CIAB	
CCC[C@H](C(=O)NCc1ccc(C)cc1)c1ccccc1	5859881	FSGCGAOTHWLPQP-SFHVURJKSA-N	281.399	4.195	0	40	CIAB	
Cc1ccc(C)c(OC(=O)Cc2ccc(Cl)cc2)c1C	5859914	YDEUWDPPQUWXRL-UHFFFAOYSA-N	288.774	4.413	0	40	CIAB	
CC(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1C	6671325	WQXUYXIEOKKNLE-UHFFFAOYSA-N	284.743	4.190	0	40	CIAB	
Cc1cccc2c1N(C(=O)c1cc3ccccc3o1)CCC2	10971492	RPXMRBGEEHCSNQ-UHFFFAOYSA-N	291.350	4.334	0	40	CIAB	
Brc1ccc(-n2cnc(-c3ccccc3)c2)cc1	12523648	ZSDPRZMPVINHHO-UHFFFAOYSA-N	299.171	4.302	0	40	CIAB	
Cc1ccc(NC(=O)N2CCCc3ccccc32)cc1F	13320539	CFKOCVQWIGAXKZ-UHFFFAOYSA-N	284.334	4.119	0	40	CIAB	
CCc1c(C)sc2[nH]c(C(C)C)nc(=S)c12	13534243	CUVALWFGQQAFDB-UHFFFAOYSA-N	252.408	4.348	0	40	CIAB	
Cc1ccc(CC(=O)N[C@@H](C)c2ccc(C)cc2C)cc1	20502436	DQAXBGCOSALOQQ-INIZCTEOSA-N	281.399	4.032	0	40	CIAB	
CC(C)c1nc2ccc(NC(=O)c3cccs3)cc2[nH]1	40267708	VULKAPFZBZMEAC-UHFFFAOYSA-N	285.372	4.000	0	40	CIAB	
Clc1ccc(Oc2ccc(Br)cn2)cc1	42389021	BJZWAZIZGZLNHA-UHFFFAOYSA-N	284.540	4.290	0	40	CIAB	
O=C(c1cccc(OCc2ccccc2)c1)C(F)(F)F	43505024	PUZGTBIIVHCHPV-UHFFFAOYSA-N	280.245	4.011	0	40	CIAB	
C[C@@H](Cc1cccc(Cl)c1)NC(=O)Nc1ccccc1	48325448	SJUNUWGJQDXFAR-LBPRGKRZSA-N	288.778	4.093	0	40	CIAB	
Cc1nc2ccc(C(=O)c3ccccc3)c3cccc([nH]1)c23	57476954	LUKFNEJJECXDDH-UHFFFAOYSA-N	286.334	4.256	0	40	CIAB	
CC[C@H](C(=O)c1ccc(OC)cc1)C1CCC(OC)CC1	68563635	GCZILQDAFLBKKH-PGEKIEPBSA-N	290.403	4.109	0	40	CIAB	
Fc1ccc(Cn2ccnc2-c2ccccc2)c(Cl)c1	89851387	GKUSZHUCYBSUBQ-UHFFFAOYSA-N	286.737	4.391	0	40	CIAB	
O[C@@H](c1c(F)cccc1Cl)C1CCCCCC1	95731300	FWFYAJXYSMUMNY-CQSZACIVSA-N	256.748	4.483	0	40	CIAB	
O[C@H](c1cc(F)c(F)cc1F)C1CCCCCC1	95731332	GFSMKMCPUIHBHD-AWEZNQCLSA-N	258.283	4.108	0	40	CIAB	
CC[C@H](C)Oc1ccc2c(c1)c(CN)c(C)n2C(C)C	223757667	LCIJLNLDNGGIIZ-LBPRGKRZSA-N	274.408	4.167	0	40	CIAB	
CC1=N[C@H](c2ccccc2)c2ccccc2-n2cccc21	225373692	FIHMCCLIMIHNDN-LJQANCHMSA-N	272.351	4.389	0	40	CIAB	
CCc1c(C(F)(F)F)nc2ccc(SC)cc2c1O	685937964	DMARZELHTSZOKX-UHFFFAOYSA-N	287.306	4.244	0	40	CIAB	
CC(C)(C)OC(=O)c1cc([C@H]2CCCCN2)ccc1Cl	1888918144	IFEYOMLJYIXMKU-CQSZACIVSA-N	295.810	4.110	0	40	CIAB	
CC(C)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1	260943	ODFZMLAOCJOGEA-UHFFFAOYSA-N	280.327	4.089	0	40	CIAB	
COc1cccc(C(=O)Nc2cccc(Cl)c2Cl)c1	580888	ACSUCXQLXFFKDD-UHFFFAOYSA-N	296.153	4.254	0	40	CIAB	
CC(C)=CCc1cc(C(=O)O)cc2c1OC(C)(C)C=C2	897921	MCQWYGYDCGLCJD-UHFFFAOYSA-N	272.344	4.078	0	40	CIAB	biogenic,in-vitro
CC1CCN([C@@H](c2ccccc2)[C@H](O)c2ccccc2)CC1	1666022	CKMLQILTWMWZQS-VQTJNVASSA-N	295.426	4.193	0	40	CIAB	
CCCCOc1ccc(-c2csc(N)n2)cc1Cl	1875989	XWAYWRSJOLTHGR-UHFFFAOYSA-N	282.796	4.225	0	40	CIAB	
Cc1cc(C(=O)N[C@H](C)CCC(C)C)c2ccccc2n1	3327067	GTAFJLRIEQCGKZ-CYBMUJFWSA-N	284.403	4.098	0	40	CIAB	
Cc1ccc(SCC(=O)N[C@@H]2CCCC[C@H]2C)cc1C	3456719	NBZRXRDRHIOFKW-CZUORRHYSA-N	291.460	4.090	0	40	CIAB	
C[C@@]12CCc3c(ccc4cc(O)ccc34)[C@@]1(C)CCC2=O	3844061	NCFNXKVMYSAZRT-MOPGFXCFSA-N	280.367	4.119	0	40	CIAB	biogenic
C[C@H]1CC[C@@](C)(COC(=O)Cc2ccccc2)C1(C)C	3846161	UZMGCZJATOOZQP-KSSFIOAISA-N	274.404	4.235	0	40	CIAB	biogenic
C[C@H]1[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C)C1(C)O	4368757	PPULLACTYCCYOK-GCTVEYNFSA-N	295.426	4.095	0	40	CIAB	
C[C@@H](NC(=O)c1cc2ccccc2[nH]1)c1cccc(Cl)c1	8050244	DTKAVOHQAFEXFP-LLVKDONJSA-N	298.773	4.312	0	40	CIAB	
O=C(CCc1ccc(Cl)cc1)Nc1ccc(F)c(F)c1	10408992	KUQGIWNDQZJRRD-UHFFFAOYSA-N	295.716	4.190	0	40	CIAB	
C(=C/c1ccc2ccccc2n1)\c1ccc2c(c1)OCO2	12436735	WCTKZIWXPMEAHC-VMPITWQZSA-N	275.307	4.134	0	40	CIAB	
Clc1ccccc1-c1csc(NC2CC2)n1	12797665	VDCHLQIAXXJMHZ-UHFFFAOYSA-N	250.754	4.038	0	40	CIAB	
CC1(C)c2ccccc2-c2nc3ccccc3cc2[C@@H]1O	13208966	JKYKTJFAJIASPD-SFHVURJKSA-N	275.351	4.226	0	40	CIAB	
CCCc1cc(Cl)n2ncc(-c3ccccc3)c2n1	23114883	JYSFCHKHEQNSGT-UHFFFAOYSA-N	271.751	4.002	0	40	CIAB	
CCn1nc(C)cc1NC(=O)C1CCC(C(C)(C)C)CC1	28305678	SGIMXUJTKOMROO-UHFFFAOYSA-N	291.439	4.002	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N1CCC[C@H](CC)C1	40095894	CHSZQRLFTQSPTJ-AWEZNQCLSA-N	274.408	4.211	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2cc3occc3n2C)cc1	40288114	QAYYPOPFUMWEEK-UHFFFAOYSA-N	282.343	4.147	0	40	CIAB	
CCc1ccc2oc(C(=O)Nc3ccc(O)cc3)c(C)c2c1	62714989	OKZWNZSRLQSOHD-UHFFFAOYSA-N	295.338	4.262	0	40	CIAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](Sc1ccccc1)C2=O	104814491	BIELMGJZFZYMNU-BJJXKVORSA-N	260.402	4.173	0	40	CIAB	
O=C(c1cc2ccccc2o1)c1coc2cc(O)ccc12	218709387	OZKGHTILZOKVAX-UHFFFAOYSA-N	278.263	4.116	0	40	CIAB	
CCc1cc(C(=O)COCc2ccccc2)ccc1Cl	382713937	IVXXTYBQPHDIJH-UHFFFAOYSA-N	288.774	4.302	0	40	CIAB	
CCc1ccc(CNC(=S)c2cccc(Cl)c2)cc1	408572401	GTOUCKQQQHUXHT-UHFFFAOYSA-N	289.831	4.368	0	40	CIAB	
Clc1cccc(Cl)c1-c1noc(C2CCC2)n1	165924	UDLGLGRKHCHBNN-UHFFFAOYSA-N	269.131	4.311	0	40	CIAB	
Oc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1	250228	WESDILMAZNSMHR-UHFFFAOYSA-N	297.383	4.019	0	40	CIAB	
Cc1ccc(-c2csc(-c3ccncc3)n2)cc1C	456256	UZKSZFRZEZRTSP-UHFFFAOYSA-N	266.369	4.489	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccccc2C(C)C)cc1	578089	KHDMRDRRKMCPRN-UHFFFAOYSA-N	267.372	4.300	0	40	CIAB	
COc1ccc(NC(=S)/C=C/c2ccccc2)cc1	831448	HWJFCMBXEHQJRF-KPKJPENVSA-N	269.369	4.148	0	40	CIAB	
Cc1sc2ncnc(NC3CCCCCC3)c2c1C	1972871	CQNKPQYGAISZSD-UHFFFAOYSA-N	275.421	4.443	0	40	CIAB	
C[C@H]1CCCCN1[C@@H](c1ccccc1)[C@H](O)c1ccccc1	4777541	UCRINIDIKIVONC-FFZOFVMBSA-N	295.426	4.336	0	40	CIAB	
CC(C)(C)c1ccc(NC(=S)NCc2ccccc2)cc1	6238735	UCZQMCTWHZKQCF-UHFFFAOYSA-N	298.455	4.471	0	40	CIAB	
CC(=O)Nc1ccc(SC/C=C/c2ccccc2)cc1	7028230	RTNYTTBKKSVRAN-VMPITWQZSA-N	283.396	4.451	0	40	CIAB	
Cc1ccc(Sc2ncnc3sccc23)cc1C	7983444	AGBVZSZNHTZNFK-UHFFFAOYSA-N	272.398	4.459	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1	13786817	WIXBBMPTIJGHCZ-UHFFFAOYSA-N	276.792	4.457	0	40	CIAB	
Cc1sc(N)nc1-c1ccc(Cl)c(Cl)c1	19093897	QENQRTUPUKKHLA-UHFFFAOYSA-N	259.161	4.008	0	40	CIAB	
CCSc1ccccc1NC(=O)Cc1ccc(C)cc1	20456809	JETRAGZXABXCAR-UHFFFAOYSA-N	285.412	4.288	0	40	CIAB	
CC[C@@H](C)c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1	21596365	UIUPYPJDUHGSQC-LLVKDONJSA-N	292.448	4.059	0	40	CIAB	
COc1ccccc1O[C@H](C)c1nc2cc(C)c(C)cc2[nH]1	21658882	QDYKJGXVKCQMBY-CYBMUJFWSA-N	296.370	4.328	0	40	CIAB	
Cc1ccc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)cc1	25216179	LWZBXWXRWYFNBT-INIZCTEOSA-N	297.398	4.326	0	40	CIAB	
N=C1N(c2ccccc2)Cc2ccccc2C12CCCC2	27986515	GHMDAKKNSQLLOL-UHFFFAOYSA-N	276.383	4.496	0	40	CIAB	
Cc1ccc(-c2nc3sc(CC(C)C)nn3c2C)cc1	28540077	UQBLSGWFBBLIPL-UHFFFAOYSA-N	285.416	4.273	0	40	CIAB	
CCc1ccc(C(=O)Nc2ccc(C)cc2F)s1	32740628	YKRIJYCADCJTCH-UHFFFAOYSA-N	263.337	4.010	0	40	CIAB	
O=C(Nc1ccc2oc3ccccc3c2c1)C(F)(F)F	33775746	ZAPMGRQCCGMDRR-UHFFFAOYSA-N	279.217	4.087	0	40	CIAB	
O=C1CCc2ccc(OCc3ccccc3Cl)cc21	36708209	MTRQAZICPNUPHL-UHFFFAOYSA-N	272.731	4.048	0	40	CIAB	
C[C@@H](CNC(=O)CCSc1ccccc1)c1ccccc1	43700942	PNRSNWLJQXSNBU-HNNXBMFYSA-N	299.439	4.089	0	40	CIAB	
Fc1ccc(-c2cc(C(F)(F)F)cnc2S)cc1	47204708	QGBBOLPOFHQDIF-UHFFFAOYSA-N	273.254	4.195	0	40	CIAB	
Clc1cccc(OCCOc2ccc3ncccc3c2)c1	65206086	VDOGQQQUDRHNCF-UHFFFAOYSA-N	299.757	4.346	0	40	CIAB	
Cc1cc(NC(=S)Nc2ccc(F)cc2C)ccc1F	71326151	JYPKOTGEOACRFB-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CC[C@@H](C)Nc1ncccc1[C@H]1CCCCN1C(C)C	72213429	XDNGZZLWWCNZMK-GDBMZVCRSA-N	275.440	4.227	0	40	CIAB	
O[C@H](c1ccc(F)c(Br)c1)C1CCCCC1	82677017	STASUEFOHPKFCG-ZDUSSCGKSA-N	287.172	4.202	0	40	CIAB	
O=C(CCc1ccccc1)c1cc(F)ccc1Cl	97885087	VTYCUMOEARTEJO-UHFFFAOYSA-N	262.711	4.295	0	40	CIAB	
OC1=C2Nc3ccccc3N=C2O[C@H]1c1ccc(Cl)cc1	104118523	HCMZMEIVMBVWRZ-HNNXBMFYSA-N	298.729	4.337	0	40	CIAB	
CC(C)(C)NC(=O)c1cc2c(ccc3ccccc32)o1	113940134	MFACXNGIOUVURU-UHFFFAOYSA-N	267.328	4.114	0	40	CIAB	
O=C(c1ccc(-c2ccc(Cl)c(F)c2)[nH]1)C(F)(F)F	226078157	RUPQQXYTYGXEBY-UHFFFAOYSA-N	291.631	4.219	0	40	CIAB	
CCC[C@@H](C(=O)c1ccc2c(c1)CCCC2)N1CCCC1	299817210	MMIKQWIZKBYLKZ-SFHVURJKSA-N	285.431	4.013	0	40	CIAB	in-vitro
CC[C@@H](O)c1ccc2c(=O)c(-c3ccccc3F)coc2c1	122012	NWQWVAFXILAZCT-MRXNPFEDSA-N	298.313	4.043	0	40	CIAB	
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3CN21	1280223	NYVOMCNJIDSPNP-BLVKFPJESA-N	274.367	4.018	0	40	CIAB	biogenic
CCCC[C@@H](CC)COC(=O)C(Cl)(Cl)Cl	1678141	WAXZCAPPOSIWTB-MRVPVSSYSA-N	275.603	4.116	0	40	CIAB	
CCOC(=O)CCCCC(=O)c1cccc2ccccc12	2378945	JOHYLMOCUQYBRZ-UHFFFAOYSA-N	284.355	4.146	0	40	CIAB	
CCCCCC(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C	2575083	FVTTUTDGUCSLMA-WWGRRREGSA-N	252.398	4.325	0	40	CIAB	
Cc1ccc(C)c(SCC(=O)Nc2ccccc2C)c1	2620489	UBOVJITXPVJLLC-UHFFFAOYSA-N	285.412	4.343	0	40	CIAB	
O=C(Nc1ccccc1)c1cc(Cl)c2ccccc2c1O	4619874	UCAFNKUHZDYYTC-UHFFFAOYSA-N	297.741	4.451	0	40	CIAB	
Cc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1C	5299971	PVUKGSXOWGDVJZ-UHFFFAOYSA-N	279.343	4.429	0	40	CIAB	
Oc1ccc(Cl)cc1-c1cc(-c2cccc(F)c2)[nH]n1	5687346	ZQEIOZATVZXFSB-UHFFFAOYSA-N	288.709	4.242	0	40	CIAB	
CCn1cc(C(=O)C2CCCCC2)c2ccccc21	5985917	MFVLOECEHBLTRU-UHFFFAOYSA-N	255.361	4.424	0	40	CIAB	
c1ccc(SCCNCc2cc3ccccc3o2)cc1	7986236	HHNVAUSTZGUCQI-UHFFFAOYSA-N	283.396	4.315	0	40	CIAB	
CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccccc1	8389672	GCCKQNGYSBSXLB-CQSZACIVSA-N	289.762	4.136	0	40	CIAB	
CC(C)Nc1nnc(SCc2ccccc2Cl)s1	8707646	VGEBZGVQJUGYDB-UHFFFAOYSA-N	299.852	4.304	0	40	CIAB	
CC(C)c1ccc(C(=O)N[C@H]2CCc3ccccc32)cc1	10960250	MNULNPMJSJDDLX-SFHVURJKSA-N	279.383	4.227	0	40	CIAB	
Nc1ccc(-c2nc(-c3ccccc3)cs2)cc1	11632144	FCCASGOZKOOXOS-UHFFFAOYSA-N	252.342	4.059	0	40	CIAB	
Cc1csc(Sc2nc3ccccc3s2)n1	12807978	BORNKQJCGAHNMG-UHFFFAOYSA-N	264.400	4.212	0	40	CIAB	
CC(C)[C@H]1Oc2ccccc2[C@H]2CC(c3cccs3)=NN21	13616553	KDYHDJKYWOGNFX-RHSMWYFYSA-N	298.411	4.274	0	40	CIAB	
CCOc1cccc(NC[C@H](C)Oc2cccc(C)c2)c1	19738386	ONUADCLBULNZQU-HNNXBMFYSA-N	285.387	4.273	0	40	CIAB	
Oc1ccc(CNc2ccc(Cl)cc2Cl)cc1	19905524	VXSORDOIOHMLCR-UHFFFAOYSA-N	268.143	4.311	0	40	CIAB	
CCC(C)(C)c1ccc(OCCC2CCNCC2)cc1	20593600	POFRFNBHINATQJ-UHFFFAOYSA-N	275.436	4.143	0	40	CIAB	
C/C=C/[C@]1(OC(=O)c2ccccc2)C[C@H]2CCCC[C@@H]21	33937585	STSGVNZJFQQJBS-BMFYBJJMSA-N	270.372	4.368	0	40	CIAB	
O=C1[C@@H]2CCC=C[C@H]2C1(c1ccccc1)c1ccccc1	38337735	FDWPDVAOXHEFIV-QZTJIDSGSA-N	274.363	4.138	0	40	CIAB	
CSc1cccc(NCc2nnc(-c3ccccc3)o2)c1	47948525	DEYXDFJVMTXZJJ-UHFFFAOYSA-N	297.383	4.071	0	40	CIAB	
Cc1cc(-c2[nH]cnc2-c2ccccc2)cc(C)c1O	65422528	ALTZAPCTXONPNF-UHFFFAOYSA-N	264.328	4.066	0	40	CIAB	
Cc1cccc(NC(=O)N2CCCCC[C@@H]2C)c1C	72285047	ADYOGCGFWJLZKT-ZDUSSCGKSA-N	260.381	4.100	0	40	CIAB	
c1ccc(CN(Cc2ccsc2)Cc2ccccn2)cc1	72398434	PDCXSVONMRVXDK-UHFFFAOYSA-N	294.423	4.346	0	40	CIAB	
Clc1cnc(OCc2ccccc2)c(Br)c1	90495155	VNCIESPHQGBEKA-UHFFFAOYSA-N	298.567	4.077	0	40	CIAB	
Cc1ccc(-c2csc(Nc3cccnc3)n2)s1	96124466	SPMYIOSLGVNZEU-UHFFFAOYSA-N	273.386	4.319	0	40	CIAB	
CC[C@@H](N[C@H](CC)c1ccc2c(c1)CCO2)c1ccncc1	96478347	OQXKBJLZNSTGCZ-QZTJIDSGSA-N	296.414	4.209	0	40	CIAB	
FC(F)(F)OC(Cl)(Cl)C(Cl)(Cl)Cl	215707659	YXQCYXMTCBKWKU-UHFFFAOYSA-N	286.291	4.024	0	40	CIAB	
Cc1cc(Cl)c2[nH]c(-c3cccc(N)c3C)nc2c1	216918486	PJMLKJFKEOTFSK-UHFFFAOYSA-N	271.751	4.082	0	40	CIAB	
CCN1c2cc(Cl)c(C(=O)O)cc2[C@@H](C)CC1(C)C	223778048	VYDFHWKVHWOKEJ-VIFPVBQESA-N	281.783	4.150	0	40	CIAB	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@]12O	253617536	UFWLHXXEDJTCFL-GXNCQQCYSA-N	290.447	4.103	0	40	CIAB	
CCc1cccc2c(C=O)cn(Cc3ccccc3)c12	578827	IHHYAZNNSRQODB-UHFFFAOYSA-N	263.340	4.065	0	40	CIAB	
CC(=O)[N+]1=N[C@H](/C=C/c2ccccc2)C[C@H]1c1ccccc1	5003158	BOEVEZBGYSNUNV-VUDPSUQNSA-N	291.374	4.225	0	40	CIAB	
CC[C@H](CCCCCCCCCCC(=O)OC)C(=O)O	5317752	WQMGDBZNYKPADL-CQSZACIVSA-N	286.412	4.171	0	40	CIAB	
Cc1ccc(NC(=O)COc2cc(C)cc(C)c2C)c(C)c1	5474537	VFCBXQSQZMQFNG-UHFFFAOYSA-N	297.398	4.246	0	40	CIAB	
CCCNCc1ccc(-c2ccc(Br)cc2)o1	7262387	WLBHYXIJPLOHJZ-UHFFFAOYSA-N	294.192	4.209	0	40	CIAB	
O=C1c2ccccc2N[C@@H](c2ccccc2Cl)N1C1CC1	7885982	BNCPLTRWDGCOIX-MRXNPFEDSA-N	298.773	4.069	0	40	CIAB	
Cc1noc(C(C)C)c1C(=O)Nc1ccc(F)c(Cl)c1	8075426	ZKHGLCULRKLWBF-UHFFFAOYSA-N	296.729	4.151	0	40	CIAB	
O=C(Oc1ccc(/C=C/c2ccncc2)cc1)c1ccco1	11858459	PKALBWZHAZMASI-ONEGZZNKSA-N	291.306	4.064	0	40	CIAB	
Cc1ccc(CN[C@H](C)CCc2ccccc2)s1	13717947	HYXCXVPPRMQEJJ-CYBMUJFWSA-N	259.418	4.167	0	40	CIAB	
O=C(c1cc2ccccc2o1)N1CCC[C@H]1c1cccs1	14110113	VBILNNYDEYMFNY-ZDUSSCGKSA-N	297.379	4.472	0	40	CIAB	
CSc1ccc([C@H](C)NC(=O)c2cccc(F)c2)cc1	20029679	MFVCGMVCQRNHML-NSHDSACASA-N	289.375	4.039	0	40	CIAB	
CCc1cccc(C)c1NC(=O)NCc1ccc(F)cc1	40095911	SLUSTHJCTWTFKB-UHFFFAOYSA-N	286.350	4.018	0	40	CIAB	
OCc1ccc(-c2ccc(-c3ccccc3)cc2)o1	40545549	RQARGNMGAAQRMG-UHFFFAOYSA-N	250.297	4.106	0	40	CIAB	
O=Cc1cc(Cl)ccc1OCc1cc(F)ccc1F	42255071	APHPZRRYHRRJTH-UHFFFAOYSA-N	282.673	4.010	0	40	CIAB	
Cc1cc(C)c2nc(-c3ccccc3N)sc2c1	85345560	QVFIVDSKJQDMRR-UHFFFAOYSA-N	254.358	4.162	0	40	CIAB	
Cc1cccc(NC(=S)NC2(C(C)C)CCCC2)c1	225840768	BAISARFIJAMCJA-UHFFFAOYSA-N	276.449	4.250	0	40	CIAB	
CCCCCN1C(=O)S/C(=C\C=C\c2ccco2)C1=O	409213661	UHACSNHZWCELJV-HUZLQASOSA-N	291.372	4.062	0	40	CIAB	
CC(C)c1ccc(N[C@@H]2OC(=O)c3ccccc32)cc1	91709	YFVATWCOENFXNO-MRXNPFEDSA-N	267.328	4.091	0	40	CIAB	
Clc1cccc(-c2nnc3cccc(Cl)n23)c1Cl	92368	IRXSKACFVUZGQW-UHFFFAOYSA-N	298.560	4.357	0	40	CIAB	
CC(=O)c1cn(CCOc2ccccc2C)c2ccccc12	555274	MLUGAQLEAMVUAN-UHFFFAOYSA-N	293.366	4.231	0	40	CIAB	
Fc1cc(Oc2ncccn2)ccc1-c1ccccc1	1392784	VJGBBWKJQMAVNZ-UHFFFAOYSA-N	266.275	4.075	0	40	CIAB	
O=C(O)c1ccc2ccc(F)cc2c1Cc1ccccc1	1600361	VGBKMOBYHDGDEI-UHFFFAOYSA-N	280.298	4.268	0	40	CIAB	
C[C@H](NC(=O)c1ccccc1)c1ccc(Cl)cc1Cl	3552874	UKAWKNQADZSUAU-JTQLQIEISA-N	294.181	4.484	0	40	CIAB	
O=C(C=CN(O)c1ccccc1)c1ccc2c(c1)CCCC2	4266816	RXINRLKNWGCXDB-UHFFFAOYSA-N	293.366	4.158	0	40	CIAB	biogenic
C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1N=O	4794776	RWKOJNGGTGPTAK-WFASDCNBSA-N	267.332	4.120	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)c1ccc(F)cc1F	5578143	JJKBHJBBOZBBBU-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
C[C@@H](Cc1ccccc1)NCC12CC3CC(CC(C3)C1)C2	5735318	ISOADSNHMUZLGZ-KEDVPNTESA-N	283.459	4.424	0	40	CIAB	
c1ccc2oc(CSc3ncnc4sccc34)nc2c1	6880537	NMWUEEZHASMNQT-UHFFFAOYSA-N	299.380	4.125	0	40	CIAB	
CC[C@@H](C)[C@H](C(=O)Nc1ncc(C)s1)c1ccccc1	6969181	PPZMBZZDVVIREA-RISCZKNCSA-N	288.416	4.220	0	40	CIAB	
Cc1ccc(CSc2nnc(-c3ccccc3)[nH]2)cc1	7471672	FHSGGXJETGRAAJ-UHFFFAOYSA-N	281.384	4.072	0	40	CIAB	
Cc1cccc(NC(=S)Nc2ccc(F)cc2)c1C	13786390	VCWCMFWQGOXOCG-UHFFFAOYSA-N	274.364	4.251	0	40	CIAB	
CCCNCc1ccc(-c2cc(Cl)ccc2C)o1	20158643	HGUYWEAZWOREQM-UHFFFAOYSA-N	263.768	4.408	0	40	CIAB	
Cc1cc2c(-c3ccccc3F)nc(Cl)nc2s1	22054584	CLDGMBWFNNEERV-UHFFFAOYSA-N	278.739	4.459	0	40	CIAB	in-vitro
FC(F)(F)c1cnc(OC2CCCCC2)c(Cl)c1	38541002	PKJNJIPZGMTZIL-UHFFFAOYSA-N	279.689	4.465	0	40	CIAB	
Cc1ccc(S[C@@H](C)C(=O)N(C(C)C)C(C)C)cc1	39995734	HSLRIYNIORFQLS-AWEZNQCLSA-N	279.449	4.121	0	40	CIAB	
O=C(Nc1cccc(F)c1)N1CCC[C@@H]1c1ccsc1	40527912	DCLBWDPNXFVOKV-CQSZACIVSA-N	290.363	4.256	0	40	CIAB	
Cc1ccc2cc(-c3cccc(Cl)c3)c(=O)oc2c1	64220067	MLDRMYIKYRAXHA-UHFFFAOYSA-N	270.715	4.422	0	40	CIAB	
Cc1ccc(C)c(-c2noc(-c3ccc(Cl)nc3)n2)c1	89262775	JWOQAVJATXTKQC-UHFFFAOYSA-N	285.734	4.069	0	40	CIAB	
CCc1ccc(CNCc2csc(C3CCC3)n2)cc1	95093918	UJVQOXDQLPZTJS-UHFFFAOYSA-N	286.444	4.263	0	40	CIAB	
CCCCc1ccc(C(=O)c2ccc(OC)cc2OC)cc1	95916134	QHXKTWXFWYHXHJ-UHFFFAOYSA-N	298.382	4.277	0	40	CIAB	
Cc1ccc(C)c(C(=O)c2ccc(F)c(Cl)c2)c1	95916824	IIDRYAYNUVDPDJ-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
Cc1noc2c1[C@@H](c1ccccc1F)C1=C(O)CCCC1=N2	102731238	KMSIXUDZTFVREV-OAHLLOKOSA-N	298.317	4.336	0	40	CIAB	
C[Si](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1	196102181	RGABWMFCXACXQH-UHFFFAOYSA-N	268.432	4.338	0	40	CIAB	
O=C(c1ccc(Cl)cc1)N1CC[C@@H](c2ccsc2)C1	670832256	JUZVDNVYCGKEJS-GFCCVEGCSA-N	291.803	4.031	0	40	CIAB	
CC(C)C(=O)Nc1nc2c(Cl)c(Cl)ccc2s1	586300	QIXQQSPGCJAYRR-UHFFFAOYSA-N	289.187	4.198	0	40	CIAB	
C[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccccc1	900599	LVKTWOXHRYGDMM-AWEZNQCLSA-N	291.350	4.246	0	40	CIAB	biogenic,in-vivo
CC(C)[C@H]1O[C@H](c2ccc(Cl)cc2)OCC1(C)C	1631373	AQKHFXIJJKEBTE-ZIAGYGMSSA-N	268.784	4.436	0	40	CIAB	
CN(c1ncnc2sccc12)[C@@H]1CCCc2ccccc21	3418754	NJXHDYUTFYSGIX-OAHLLOKOSA-N	295.411	4.205	0	40	CIAB	
CSc1ccc(NC(=O)OC[C@H]2C[C@@H]3C=C[C@H]2C3)cc1	4771252	LUOOVIAHYUZCTF-FRRDWIJNSA-N	289.400	4.169	0	40	CIAB	
c1ccc(-c2ccc(-c3cn4c(n3)CCC4)cc2)cc1	5650154	IMYNUXAXHXLXJE-UHFFFAOYSA-N	260.340	4.163	0	40	CIAB	
Cc1ccc2nc(-c3ccc(N)cc3Cl)oc2c1	5795755	LSQNAHFRNAHGHI-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
CC(C)C[C@H](NC(=O)c1ccccc1F)c1ccccc1	7037060	RFNMKAVRKQEUBG-KRWDZBQOSA-N	285.362	4.343	0	40	CIAB	
CCCCCn1c([C@@H]2CCCO2)nc2ccccc21	7343606	MLHSPJRNUTZCNA-HNNXBMFYSA-N	258.365	4.078	0	40	CIAB	
COc1ccc(-c2csc(-c3cccc(OC)c3)n2)cc1	7844657	BDXPXHZPOFWSIP-UHFFFAOYSA-N	297.379	4.494	0	40	CIAB	
c1c[nH]c(-c2csc(Cc3nc4ccccc4s3)n2)c1	8943711	RGYXFCVFRAMFES-UHFFFAOYSA-N	297.408	4.339	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)Nc1cc(F)ccc1F	19075268	RWNPRCRTJRDNTL-UHFFFAOYSA-N	282.677	4.262	0	40	CIAB	
Clc1ccc(-n2nccc2-c2ccccc2)cc1	20635954	IYBWJJHPWBTEPD-UHFFFAOYSA-N	254.720	4.193	0	40	CIAB	
CC(C)(C)C(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1	29841126	DHKSVLRRBBIGDL-SFHVURJKSA-N	293.410	4.207	0	40	CIAB	
Cc1c(Cl)ccc2sc(NCc3ccncc3)nc12	36657596	SDVDGDJVMNTTRA-UHFFFAOYSA-N	289.791	4.265	0	40	CIAB	
O=C(Cc1ccc(Cl)cc1)c1c[nH]c2ccccc12	37361350	DBOJNEFACMZUCW-UHFFFAOYSA-N	269.731	4.247	0	40	CIAB	
CCCCOc1ccc(Cl)cc1Br	41357744	OIZUDCPSOPXLQX-UHFFFAOYSA-N	263.562	4.281	0	40	CIAB	
Cc1cc(-c2ccc(C=O)o2)cc(C)c1Br	45888673	QPYHCXHFFRQTHO-UHFFFAOYSA-N	279.133	4.138	0	40	CIAB	
Nc1nc(-c2ccc(Cl)cc2)cc(-c2cccs2)n1	62710349	HOIHXUJRDWHXIY-UHFFFAOYSA-N	287.775	4.108	0	40	CIAB	
CC(C)[C@H](/C=C/c1ccccc1)NC(=O)OC(C)(C)C	72207771	QLEFDBHVJORYDZ-RUMSDORHSA-N	275.392	4.249	0	40	CIAB	
CC(C)(C)OC(=O)n1ccc2cc(C(F)(F)F)ccc21	89208987	NVSAIWNMMGKWDN-UHFFFAOYSA-N	285.265	4.443	0	40	CIAB	
C[C@H]1CCCCN1C(=O)Nc1ccc(C(C)(C)C)cc1	95350278	FIRWUFMNFBMKNJ-ZDUSSCGKSA-N	274.408	4.390	0	40	CIAB	
Cc1ccc(C(=O)NC23CC4C[C@](C)(C2)C[C@](C)(C4)C3)cc1	100980783	PCLFEDPZBYXECA-DSOJJBLGSA-N	297.442	4.474	0	40	CIAB	
COc1ccc(CCC(=O)Nc2c(C)cccc2C)cc1C	222730922	WUNXYYWXXXBVEH-UHFFFAOYSA-N	297.398	4.192	0	40	CIAB	
CC(C)[C@H](C)NC(=O)CCCSc1ccc(Cl)cc1	225229729	IJWJFSMXMOIIMT-LBPRGKRZSA-N	299.867	4.373	0	40	CIAB	
CC(C)(C)C(=O)c1ccc(OC(F)(F)C(F)F)cc1	575242687	CGGLJSLYJINKEW-UHFFFAOYSA-N	278.245	4.152	0	40	CIAB	
CC1=CC[C@H](c2nnco2)[C@H](c2ccc(Cl)cc2)C1	1423950	UNHFMRKGMRAZSE-KBPBESRZSA-N	274.751	4.331	0	40	CIAB	
CC1=[N+](C)c2ccc(-c3ccccc3)cc2C1(C)C	1504047	RKFUNHMCGMYPDV-UHFFFAOYSA-N	250.365	4.380	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1cc(F)cc(F)c1	2378930	LWMIGYUQTVUUHB-UHFFFAOYSA-N	298.329	4.051	0	40	CIAB	
COc1ccc(C(=O)CCc2cc(C)cc(C)c2)cc1	2517685	DXWOHFPSJJCHQM-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cc1ccc(CNC(=O)c2cccc(Cl)c2Cl)cc1	3406447	IBDILIIOSVNXCD-UHFFFAOYSA-N	294.181	4.232	0	40	CIAB	
Cc1cccc(Oc2ccc(NC(=O)C3CC3)cc2)c1	5632350	JXYJNIXOJCFTRK-UHFFFAOYSA-N	267.328	4.136	0	40	CIAB	
Cc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1C	6215690	MNWSFFWUSSTSGZ-UHFFFAOYSA-N	283.415	4.458	0	40	CIAB	
c1c[nH]c([C@@H]2Nc3ccccc3-c3nc4ccccc4n32)c1	6315841	RUNKYLVNHOIAEN-GOSISDBHSA-N	286.338	4.004	0	40	CIAB	
CCCn1c(NCc2cccc(OC)c2)nc2ccccc21	6732719	DXIIXWOSQUHMFX-UHFFFAOYSA-N	295.386	4.067	0	40	CIAB	
c1nc(NCC23CC4CC(CC(C4)C2)C3)c2ccsc2n1	6851802	HAJNYEHQIDTBCN-UHFFFAOYSA-N	299.443	4.320	0	40	CIAB	
CCCCn1c([C@@H](C)N2CCCCC2)nc2ccccc21	7343616	MHCGTWPONJXVDM-OAHLLOKOSA-N	285.435	4.383	0	40	CIAB	
O=C(O)C/C(=C/c1ccccc1)c1nc2ccccc2s1	8380671	URINHNZJKOXBNG-RAXLEYEMSA-N	295.363	4.312	0	40	CIAB	
Cc1cccc(NC(=O)c2ccccc2-c2ccccc2)n1	12545481	WAKOGVFCFQQVSP-UHFFFAOYSA-N	288.350	4.309	0	40	CIAB	
Cc1cccc(C)c1NC(=O)CSCCc1ccccc1	12822325	RIURIOPEHISEPX-UHFFFAOYSA-N	299.439	4.218	0	40	CIAB	
OCc1ccc(COc2ccc(Cl)c(Cl)c2)cc1	14007878	VZNPXLIWVIDMPX-UHFFFAOYSA-N	283.154	4.065	0	40	CIAB	
CC[C@@H](C)Cn1c(CN2CCCCCC2)nc2ccccc21	15831900	VUPLTEFVXIUXKY-MRXNPFEDSA-N	299.462	4.458	0	40	CIAB	
C[C@H](Cc1cccs1)NCc1ccc(Cl)cc1	20268046	ANEQQKLNDYNTER-LLVKDONJSA-N	265.809	4.122	0	40	CIAB	
CC[C@H](C(=O)c1ccc(OC)c(C)c1)c1ccccc1	37289060	NVDRDHHVKDSYFQ-INIZCTEOSA-N	268.356	4.380	0	40	CIAB	
COc1c(C(=O)OC(C)C)cc2ccccc2c1Cl	40545466	YHEYCPVYHNBOAN-UHFFFAOYSA-N	278.735	4.067	0	40	CIAB	
CCCCc1ccc(C(=O)c2cccc(OC(C)=O)c2)cc1	43209871	XCEFBZOOUBBOBU-UHFFFAOYSA-N	296.366	4.186	0	40	CIAB	
Cc1cccc(-n2c(C)nnc2SCc2ccccc2)c1	44176938	MPJVYLIDAJEHBM-UHFFFAOYSA-N	295.411	4.176	0	40	CIAB	
O=Cc1cc(Cl)ccc1OCc1ccc(F)cc1F	50884914	HVRPZFOLZDXJEV-UHFFFAOYSA-N	282.673	4.010	0	40	CIAB	
O=C(O)c1cc2ccccc2c(-c2ccccc2Cl)n1	77256149	JBRVJPXJLHEUND-UHFFFAOYSA-N	283.714	4.253	0	40	CIAB	
CCCC[C@H]1C(=O)Nc2ccccc2C1=C(F)F	96171792	APONGZWFNHIIRO-SNVBAGLBSA-N	251.276	4.053	0	40	CIAB	
Cc1cc(Cl)ccc1NC(=O)Cc1cccc(Cl)c1	222770692	PRORZRPLPRLMMG-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
CCc1ccc(CC)c(CNC(=O)/C=C/c2ccccc2)c1	224751351	BZVOLFWAJXQAIE-ACCUITESSA-N	293.410	4.141	0	40	CIAB	
CC[C@H](c1ccc(C)cc1)c1c(O)c2ccccc2oc1=O	255186945	ADWNYODUPTUQAJ-CQSZACIVSA-N	294.350	4.349	0	40	CIAB	
O=C(O)c1ccccc1-c1cccc([C@H]2CCCCCN2)c1	257342207	ZNNYRJJDAQMUFR-GOSISDBHSA-N	295.382	4.257	0	40	CIAB	
Cc1cccc(Cl)c1C(=O)C(F)(F)C(F)(F)F	575243027	GYCBJXXCYHJSFS-UHFFFAOYSA-N	272.600	4.029	0	40	CIAB	
CCCC(CCC)C(=O)c1ccccc1OC(C)=O	575361924	SHAUFMOGJKWOKD-UHFFFAOYSA-N	262.349	4.011	0	40	CIAB	
Cc1nn(-c2nc3ccccc3s2)c2c1[C@H]1[C@@H](C2)C1(C)C	524387	PEWQZQHRQXWYOD-MEBBXXQBSA-N	295.411	4.086	0	40	CIAB	
Cc1cc(Nc2ccccc2C)n2c(n1)nc1ccccc12	1368913	KHXNBZUWDGPSHI-UHFFFAOYSA-N	288.354	4.243	0	40	CIAB	
CN[C@@H](Cc1ccccc1)c1c(OC)ccc2ccccc12	1667058	ZFPNFXWMHYYPDA-SFHVURJKSA-N	291.394	4.352	0	40	CIAB	
C(=C/c1ccccc1)\CNC12CC3CC(CC(C3)C1)C2	6227408	KYBQHIBVMSBQAD-QPJJXVBHSA-N	267.416	4.258	0	40	CIAB	
Cc1ccc(CNCc2cc(C)n(CC(C)C)c2C)cc1	7779657	HBGGLCRKWVUNGO-UHFFFAOYSA-N	284.447	4.359	0	40	CIAB	
Cc1ccc(NC(=O)CCC(=O)c2cc(C)ccc2C)cc1	8286975	XTMSXWMIHWGDAD-UHFFFAOYSA-N	295.382	4.213	0	40	CIAB	
Cc1cccnc1NC(=O)Nc1cc(Cl)cc(Cl)c1	13321442	YCJQYKGMTWYFPZ-UHFFFAOYSA-N	296.157	4.341	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=S)Nc1ccccc1F	16240998	UUJLYXGAJYLGRG-GFCCVEGCSA-N	288.391	4.182	0	40	CIAB	
Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F	16946012	HQKUYCXOYHZYFJ-UHFFFAOYSA-N	255.214	4.094	0	40	CIAB	
Cc1ccc(OC[C@@H](N)c2cccc3ccccc23)cc1	20008421	CNBZPYDFBUOWMW-LJQANCHMSA-N	277.367	4.227	0	40	CIAB	
CC(=O)Nc1ccc(NCc2cccc3ccccc23)cc1	20542407	PSGDSRZPGCGYOS-UHFFFAOYSA-N	290.366	4.410	0	40	CIAB	
Cc1cc2cc(Nc3nccc(C(F)(F)F)n3)ccc2[nH]1	32923427	RYSBESVFTLYQFR-UHFFFAOYSA-N	292.264	4.029	0	40	CIAB	
Cc1cccc(Nc2nc(-c3cccc(N)c3)cs2)c1	33501192	UDVSAUWEYAESOF-UHFFFAOYSA-N	281.384	4.444	0	40	CIAB	
CC(C)n1c(CCCCC(=O)O)nc2cc(Cl)ccc21	37440160	XLRQWQZEMXUHFI-UHFFFAOYSA-N	294.782	4.068	0	40	CIAB	
CC(C)c1nc2ccc(NC(=O)c3ccccc3F)cc2[nH]1	40288248	JWYNPNCVQBIIEW-UHFFFAOYSA-N	297.333	4.078	0	40	CIAB	
CC(C)C[C@H](NC(=O)c1ccccc1)c1ccccc1	44883995	QLTGTUTZASBOJE-KRWDZBQOSA-N	267.372	4.204	0	40	CIAB	
Fc1cc(C(Cl)(Cl)Cl)c(F)c(F)c1F	59126791	UBDIDPQRBGODJP-UHFFFAOYSA-N	267.436	4.070	0	40	CIAB	
c1ccc(C(OCc2cccnc2)c2ccccc2)cc1	71256396	ODLCGWODJLFQJY-UHFFFAOYSA-N	275.351	4.388	0	40	CIAB	
CCOc1cc(N)ccc1NC(=O)c1ccc(C(C)C)cc1	73638489	WQPYMOLHLPDCNK-UHFFFAOYSA-N	298.386	4.043	0	40	CIAB	
CCC/C(I)=C\c1ccccc1	95611667	XJPSVEQHCIGMCX-PKNBQFBNSA-N	272.129	4.263	0	40	CIAB	
CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2ccc3[nH]ccc3c2)C1	100723604	URZDFIWYIIBQNA-BEFAXECRSA-N	296.414	4.209	0	40	CIAB	
Cc1cc(C)c(C(=O)CCN2CC[C@H]3CC[C@@H](C3)C2)c(C)c1	104069427	KANHRZRLUMHDTL-MSOLQXFVSA-N	299.458	4.307	0	40	CIAB	
Fc1ccccc1NC(=S)Nc1ccc2cc[nH]c2c1	215673013	KYSDWPHTMWXHQI-UHFFFAOYSA-N	285.347	4.116	0	40	CIAB	
CCc1cccc(C)c1NC(=O)Cc1ccc(C)cc1C	224907188	LDOFWVZJMAKYAZ-UHFFFAOYSA-N	281.399	4.355	0	40	CIAB	
COC(=O)/C=C/c1ccc(-c2ccc(C)c(Cl)c2)o1	226256312	ZJLCHSFRSBCHDE-SOFGYWHQSA-N	276.719	4.095	0	40	CIAB	
CCc1cc(N)ccc1NC(=O)c1ccc(C(C)(C)C)cc1	226317248	MBPXSCXSSAIJRR-UHFFFAOYSA-N	296.414	4.381	0	40	CIAB	
COc1ccc(Oc2nc(SC)nc3ccccc23)cc1	1392710	KJXSVDPEQQZMBQ-UHFFFAOYSA-N	298.367	4.153	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)cc1)NC1CCCCCC1	3070625	ZDTCTIOPVOBBST-FMIVXFBMSA-N	277.795	4.192	0	40	CIAB	
C[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2[C@H]3CC=CC[C@@H]3CN12	4026702	PVBRJYQZDMXBMF-VYGYDYRJSA-N	278.399	4.052	0	40	CIAB	
Cc1ccc(C(C)(C)c2ccc(C(=O)O)cc2)cc1C	9195258	JQACPQZCUVKIGN-UHFFFAOYSA-N	268.356	4.328	0	40	CIAB	
FC1(F)Sc2ccc(Br)cc2C1(F)F	15442465	YWTXBWOPVHEDLI-UHFFFAOYSA-N	287.075	4.239	0	40	CIAB	
Cc1c(Cl)cccc1NC(=O)c1ccc(Cl)c(N)c1	19396703	ZPTXQMCNDLNDHY-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
CCn1ncc2c(C(F)F)cc(-c3ccc(F)cc3)nc21	20615280	ASJMSZQCTVEDTC-UHFFFAOYSA-N	291.276	4.195	0	40	CIAB	
Cc1cccc(C)c1NCc1nc(-c2cccs2)no1	22895139	MKHJLECTHPFJEB-UHFFFAOYSA-N	285.372	4.027	0	40	CIAB	
CCc1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2C)cc1	31675047	UGBVXGPPOYXZMQ-HNNXBMFYSA-N	297.398	4.272	0	40	CIAB	
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)Nc1ccccc1)C2	35193775	QTKGGAPMBBAZOD-MRRJBJDNSA-N	273.376	4.450	0	40	CIAB	
O=C(Cc1cccs1)c1cc(Br)ccc1F	38126063	VEPWQDHKXWUWIQ-UHFFFAOYSA-N	299.164	4.075	0	40	CIAB	
c1ccc(Cc2cccc3nc(-c4ccncc4)oc23)cc1	57352807	NIBRITDWSZLSGW-UHFFFAOYSA-N	286.334	4.481	0	40	CIAB	
CCN1CCC[C@@H]1c1cccnc1Sc1ccccc1	72217652	BAFLNJKGULZFHF-MRXNPFEDSA-N	284.428	4.390	0	40	CIAB	
COc1cccc(F)c1C(=O)c1ccc(C(C)C)cc1	88079980	RLMVERMYTKXDRX-UHFFFAOYSA-N	272.319	4.189	0	40	CIAB	
CC(C)SCc1cccc(NCc2ccc(CO)o2)c1	89891011	XEJOLHJWIKBJDJ-UHFFFAOYSA-N	291.416	4.026	0	40	CIAB	
Fc1ccc(COc2cccc(C(F)(F)F)c2)cc1	95733688	UHDPFPYZWFYWDR-UHFFFAOYSA-N	270.225	4.424	0	40	CIAB	
CCSc1cccc(-c2cccc(SCC)n2)n1	96319459	IKCVPFLRAFEXCS-UHFFFAOYSA-N	276.430	4.368	0	40	CIAB	
CCc1ccc([C@@H]2COc3ccc(C)cc3N2)cc1	96531294	ZQTCJWAQTDZQQP-INIZCTEOSA-N	253.345	4.103	0	40	CIAB	
CC(C)(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1	96761808	WCIIBJYFRNRLKK-UHFFFAOYSA-N	287.790	4.091	0	40	CIAB	
OCc1cc(-c2ccccc2)nc2cc(Cl)ccc12	222380755	MFURGEFUNXHGGA-UHFFFAOYSA-N	269.731	4.048	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2ccc(C)c(C)c2)c(C)c1	222864895	UKMLRFGSEXIBTL-MRXNPFEDSA-N	281.399	4.411	0	40	CIAB	
Cc1cc(Cl)cnc1NC(=S)NC1CCCCCC1	224041027	YJOVYQWDEHZPLX-UHFFFAOYSA-N	297.855	4.053	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccccc2Cl)c(C)c1	225335899	HUVYTMPNJAIAEU-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
O=C(O)c1ccc(-c2ccc([C@H]3CCCCCN3)cc2)cc1	257286197	PKRYCTFBPSMDEY-GOSISDBHSA-N	295.382	4.257	0	40	CIAB	
CCOc1ccccc1O[C@H](C1=CO1)c1ccccc1	1570007900	QOJYCDOQAADGJL-KRWDZBQOSA-N	268.312	4.077	0	40	CIAB	
CC(C)(C)OC(=O)CCCCCCCCCCCN	1772795796	UDVHMOWZIFLAOE-UHFFFAOYSA-N	271.445	4.188	0	40	CIAB	
Cc1[nH]c2ccccc2c1[C@H](OC(C)C)c1ccccn1	1462986	VXTLONILUVMPGW-GOSISDBHSA-N	280.371	4.386	0	40	CIAB	
CN(C)Cc1[nH]c2ccccc2c1Sc1ccccc1	1591087	CXKHELWZLQKMJT-UHFFFAOYSA-N	282.412	4.381	0	40	CIAB	
Cc1cc2oc(=O)cc(CN3CCCCCCC3)c2cc1C	3362349	KERXDAKUJBYSJV-UHFFFAOYSA-N	299.414	4.176	0	40	CIAB	
Cc1sc2ncnc(N3CCc4ccccc43)c2c1C	3453520	CBGDIGPYOIENRG-UHFFFAOYSA-N	281.384	4.002	0	40	CIAB	
Cc1ccc(-c2n[nH]c(-c3ccc(Cl)cc3)n2)cc1	8048394	NELHLQMMHXTKSP-UHFFFAOYSA-N	269.735	4.101	0	40	CIAB	
CCc1ccc(Cl)c(CC)c1NC(=O)c1cc(C)on1	14663593	ZEXZVJGLBATGLC-UHFFFAOYSA-N	292.766	4.014	0	40	CIAB	
O=C1CCCc2nn(-c3ccccc3)c(-c3ccccc3)c21	20674300	ZRIALFHMFZQLJD-UHFFFAOYSA-N	288.350	4.058	0	40	CIAB	
O=C(c1ccc(Cl)s1)N1CCC[C@@H]1c1ccsc1	36398541	GVVMDBZKXPQLKL-SNVBAGLBSA-N	297.832	4.440	0	40	CIAB	
CC[C@H](NC(=O)[C@@H](C)Oc1ccc(C)cc1)c1ccccc1	36562669	MZCCJLGDNFLGJY-QAPCUYQASA-N	297.398	4.030	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=O)Nc1c(C)cccc1C	43358354	FYYLRFHQYBRUPX-OAHLLOKOSA-N	282.387	4.495	0	40	CIAB	
COc1cc(OC)cc(-c2nc3ccc(C)cc3s2)c1	45923543	QRSQGPOUYPAAAF-UHFFFAOYSA-N	285.368	4.289	0	40	CIAB	
CCc1cccc(NC(=S)N2c3ccccc3C[C@@H]2C)c1	72332210	FZPLVLZSAQAEBI-ZDUSSCGKSA-N	296.439	4.397	0	40	CIAB	
COc1cc(C)c(C(=O)Nc2ccccc2)cc1C(C)C	75912072	WODCJQNHHLZAHJ-UHFFFAOYSA-N	283.371	4.379	0	40	CIAB	
CC(C)CN(Cc1cccc(S)c1)CC(C)C	95740017	OPRRGJGUTWINSW-UHFFFAOYSA-N	251.439	4.089	0	40	CIAB	
CC[C@H](C)N(C(=O)c1cc(C)c(C)s1)[C@@H](C)CC	95997607	PCUZXLRENUXBKB-RYUDHWBXSA-N	267.438	4.404	0	40	CIAB	
CC[C@H](C)N(C(=O)c1cc(F)ccc1C)[C@@H](C)CC	95997616	GLVALLXMHXTDBC-STQMWFEESA-N	265.372	4.173	0	40	CIAB	
Cc1ccnc(N(Cc2ccccc2)C(=O)OC(C)(C)C)c1	114666961	UJAYXWVVKNEZJQ-UHFFFAOYSA-N	298.386	4.332	0	40	CIAB	
CCC(CC)C(=O)c1ccc(F)c(C(F)(F)F)c1	168649844	NKJOMLQPPIWKFN-UHFFFAOYSA-N	262.246	4.463	0	40	CIAB	
CCC[C@@H](C)Oc1ccc2c(c1)c(C=O)c(C)n2CC	217771341	KSXZREHSEULFOA-GFCCVEGCSA-N	273.376	4.350	0	40	CIAB	
CCc1cc(N)cc(Cl)c1NC1CCCCC1	226316088	SFOUBIUIUGRJTR-UHFFFAOYSA-N	252.789	4.229	0	40	CIAB	
O=C(c1ccc(OCc2ccccc2)cc1)C1CCC1	309963762	JTUSMSVCTOJSNR-UHFFFAOYSA-N	266.340	4.248	0	40	CIAB	
O=C(Nc1cccc(Cl)c1Cl)c1cccs1	74914	KLTMVDBTBJLRNA-UHFFFAOYSA-N	272.156	4.307	0	40	CIAB	
C[C@H]1C(O)[C@H](C)[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	1044341	TUHNPNHADQMPAJ-BOECGJLKSA-N	295.426	4.048	0	40	CIAB	
COc1ncccc1-c1nc2ccc(Cl)cc2s1	1405205	HFIPBCXJCMMLHT-UHFFFAOYSA-N	276.748	4.020	0	40	CIAB	
COc1ccccc1CCC(=O)c1ccc(C)c(C)c1	2516465	XBFANDPURPIAGD-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
CCCc1ccc(C(=O)CCCCCCC(=O)O)cc1	2579945	IJYAOIUOOMEHIM-UHFFFAOYSA-N	276.376	4.247	0	40	CIAB	
C[C@H]1C[C@@H]1C(=O)Nc1nc(-c2ccc(Cl)s2)cs1	3454373	VPBDBUXTFWYQTO-BQBZGAKWSA-N	298.820	4.120	0	40	CIAB	
C[C@]12CCC3=C(CC[C@@H]4CC(=O)CC[C@@]34C)[C@H]1CCC2=O	3843533	MGIJCNIGYBGBEU-SNTIZLKRSA-N	286.415	4.232	0	40	CIAB	
CC1(C)C[C@](C)(c2ccccc2)c2cc(C(=O)O)ccc21	4722825	PHXRHBNSMOSTPA-LJQANCHMSA-N	280.367	4.372	0	40	CIAB	
Oc1cccc2ccc(/C=C/c3ccsc3)nc12	5127728	LPVYCNOMMFYQJY-GQCTYLIASA-N	253.326	4.172	0	40	CIAB	
CC[C@H](C)Oc1cccc(NC(=O)OC(C)(C)C)c1	9270057	VPHNBZZXFSNNGP-NSHDSACASA-N	265.353	4.211	0	40	CIAB	
COc1cccc(-c2csc(-c3ccc(O)cc3)n2)c1	14169341	GHPUWVQEDVYCJE-UHFFFAOYSA-N	283.352	4.191	0	40	CIAB	
CC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)cc1	16467384	CMVAXVDVVREIPX-HOTGVXAUSA-N	285.387	4.066	0	40	CIAB	
Cc1ccc(C)c(CC(=O)N[C@@H](C)c2cc(C)ccc2C)c1	20038032	RNLAACNMJLFSAR-KRWDZBQOSA-N	295.426	4.340	0	40	CIAB	
c1ccc(-c2ccccc2OCC[C@H]2CCCCN2)cc1	20221566	ZCADWJNZFJCYBP-QGZVFWFLSA-N	281.399	4.265	0	40	CIAB	in-vitro
CC[C@@H](NC(=O)NC1CCCCC1)c1ccc(C)cc1C	20536467	DEDSAAFSKPDWLA-QGZVFWFLSA-N	288.435	4.386	0	40	CIAB	
Cc1ccc(NC(=O)N[C@H](C)c2ccc(C)o2)c(Cl)c1	40096882	OUFNPELCCSMNHL-LLVKDONJSA-N	292.766	4.433	0	40	CIAB	
O[C@@H](c1ccc(Oc2ccccc2)cc1)C(F)(F)F	40245208	NNULRJTXYWIUCM-ZDUSSCGKSA-N	268.234	4.075	0	40	CIAB	
CCCCOc1cccc(N[C@H]2OC(=O)c3ccccc32)c1	40476872	SDJNGKYRGWLKPQ-KRWDZBQOSA-N	297.354	4.147	0	40	CIAB	
Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)cc1	51354529	WVKICLKWPHYFBZ-UHFFFAOYSA-N	278.714	4.432	0	40	CIAB	
CCN1CCCC[C@@H]1c1ccc(OCc2ccccc2)nc1	72212035	MQVQFLNUOYKTIZ-GOSISDBHSA-N	296.414	4.208	0	40	CIAB	
CC[C@H]1CCc2[nH]c3c(Br)cccc3c2C1	83728954	XVGMGGKOYMKZBI-VIFPVBQESA-N	278.193	4.445	0	40	CIAB	
O=C(c1ccc(Cl)s1)c1coc2ccc(O)cc12	95094137	WUXGNIUCUHJFDN-UHFFFAOYSA-N	278.716	4.084	0	40	CIAB	
CC[C@@H](NC(=O)C(C)(C)C)c1ccc2c(c1)CCCC2	223131568	CCJPFXHRQXDCGH-MRXNPFEDSA-N	273.420	4.179	0	40	CIAB	
CCCN(c1ccc(Oc2ccccc2)cc1)[C@H](C)C(=O)O	260677419	DGANEVQGAVCAEK-CQSZACIVSA-N	299.370	4.168	0	40	CIAB	
CCc1ccc(C(=S)NCc2ccccc2C)cc1	408574866	MZNUDMBHJBXZSS-UHFFFAOYSA-N	269.413	4.023	0	40	CIAB	
COc1cc(/C=C2\Sc3ccccc3NC2=O)ccc1C	409100133	QALWHZPRKLPAHY-YBEGLDIGSA-N	297.379	4.089	0	40	CIAB	
O=C(c1ccccc1Nc1ccccc1)N1CCCCC1	348602	BALLKXFMXDZIAE-UHFFFAOYSA-N	280.371	4.056	0	40	CIAB	
CC(=O)[C@@](CCN(C)C)(c1ccccc1)C1CCCCC1	1593574	OZVIMGCKCYUQDB-IBGZPJMESA-N	287.447	4.045	0	40	CIAB	
CCN1c2ccccc2Sc2cc(C=O)ccc21	1759922	COLOSBBTKSNIMJ-UHFFFAOYSA-N	255.342	4.122	0	40	CIAB	
Cc1ccc(-c2nc(-c3ccccc3)no2)c(Cl)c1	2489400	VKXJIEMSZDBZKJ-UHFFFAOYSA-N	270.719	4.365	0	40	CIAB	
CCCCCc1ccc(-c2ccc(C(=N)N)cc2)cc1	2568411	KMGGODARDYCEME-UHFFFAOYSA-N	266.388	4.370	0	40	CIAB	
O=C(O)CCCCCC(=O)c1cc(Cl)ccc1Cl	2579931	XBLNBSIMEZCQAP-UHFFFAOYSA-N	289.158	4.211	0	40	CIAB	
Cc1ccc(Nc2nc(Cl)c(C=O)s2)cc1Cl	3342667	JQCXEPZWQOHXGK-UHFFFAOYSA-N	287.171	4.314	0	40	CIAB	
C[C@]12CC[C@@H]3C4=C(CC=CC4)CC[C@H]3[C@@H]1CCC2=O	4921397	AQEWELQRXPAPIE-CBZIJGRNSA-N	256.389	4.438	0	40	CIAB	
CNc1ccccc1C(C)(C)c1cc(-c2ccco2)n[nH]1	5072813	UAWKPSCIJRJUMP-UHFFFAOYSA-N	281.359	4.037	0	40	CIAB	
Fc1cc(Cl)ccc1CSc1nc2ncccc2[nH]1	5687399	STFNZSRDBUFBNP-UHFFFAOYSA-N	293.754	4.043	0	40	CIAB	
Cc1cccc(C)c1Nc1ncnc2sccc12	5687637	ASFQDXOPRBSVKB-UHFFFAOYSA-N	255.346	4.052	0	40	CIAB	
Cc1ccc(CCCc2nc3ccccc3[nH]2)cc1C	13207744	IVLFVULZBGICIU-UHFFFAOYSA-N	264.372	4.355	0	40	CIAB	
CCC1=CCN(c2cc(C)ccn2)O[C@@H]1c1ccccc1	13214757	VQKRIAORKSDPAJ-SFHVURJKSA-N	280.371	4.219	0	40	CIAB	
Fc1ccccc1COc1ccccc1Br	19806511	STJLNEUTGQHQJG-UHFFFAOYSA-N	281.124	4.167	0	40	CIAB	
Cc1ccc(CNCc2cc3ccccc3nc2Cl)cc1	20967209	ARFSJSCJUMIKQE-UHFFFAOYSA-N	296.801	4.486	0	40	CIAB	
Cc1cccc(COc2ccccc2Br)c1	21506370	CPWZGEHQEXGEQN-UHFFFAOYSA-N	277.161	4.337	0	40	CIAB	
C[C@H](N)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C	25546107	LFSRKKRTSWCPDC-AWRLDBOVSA-N	299.458	4.212	0	40	CIAB	
CC(C)[C@H](NC(=O)c1c[nH]c2ccccc12)c1ccccc1	32744947	NUIGCOLXKNPDOA-SFHVURJKSA-N	292.382	4.295	0	40	CIAB	
CN(c1ccc(N)cc1C(F)(F)F)C1CCCCC1	37754369	BRDDLPQYOWHQKP-UHFFFAOYSA-N	272.314	4.057	0	40	CIAB	
Cc1cn2c(-c3ccc(Br)cc3)csc2n1	43830527	DMWPCHVVBSIRTC-UHFFFAOYSA-N	293.189	4.134	0	40	CIAB	
CCn1c(S[C@H](C)c2ccc(F)cc2)nnc1C1CC1	58014340	ZQMSYUISBPJLIU-SNVBAGLBSA-N	291.395	4.168	0	40	CIAB	
CCCN1CCC[C@H]1c1ccc(SC(C)C)nc1	72217483	TYWYDMINGSSBEU-AWEZNQCLSA-N	264.438	4.129	0	40	CIAB	
C/C(=C/c1ccc(Cl)c(Cl)c1)c1cnccn1	95997444	XGHXDWIUCWOEMB-TWGQIWQCSA-N	265.143	4.344	0	40	CIAB	
CC[C@@H](C)c1ccc(NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)cc1	102278457	QMYUZVLQEQHTQN-RPCCPQHDSA-N	269.388	4.351	0	40	CIAB	
CC1=CC(C)(C)N(C(C)C)c2cc(C)c(C=O)cc21	223180783	KSTGMCVSAFBQSL-UHFFFAOYSA-N	257.377	4.218	0	40	CIAB	
CCCC[C@@H](CC)CNC(=O)[C@H](C)Sc1ccccc1	223409572	RPBUNNDRJQLIDS-LSDHHAIUSA-N	293.476	4.500	0	40	CIAB	
CC[C@H](NC(=O)c1cc(C)ccc1C)c1ccccc1C	224747538	XHWSJWPDJJAVQN-SFHVURJKSA-N	281.399	4.493	0	40	CIAB	
O=C(Nc1cccc(Cl)c1Cl)c1cccc(F)c1	361423	URHMWFIPYFILCJ-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
Clc1ccc2c(c1)SNC(c1ccccc1)=N2	482059	GAXKSUFPFQNLPM-UHFFFAOYSA-N	260.749	4.029	0	40	CIAB	
Cc1ccc2nc(C)cc(Nc3ccccc3O)c2c1	534925	MSDHUEVQYLTMGF-UHFFFAOYSA-N	264.328	4.301	0	40	CIAB	
Cc1nc(Sc2ccccc2Cl)nc2c1CCC2	1394114	FPGHPBGJQVOEPO-UHFFFAOYSA-N	276.792	4.078	0	40	CIAB	
CSc1ccccc1-c1nnc(-c2ccc(C)cc2)o1	1397869	UMJFMSBVPGSJBQ-UHFFFAOYSA-N	282.368	4.434	0	40	CIAB	
Fc1c(Cl)cccc1Nc1ncnc2sccc12	3419386	JEKPUGGFHXHDJC-UHFFFAOYSA-N	279.727	4.227	0	40	CIAB	
Cc1nc2c(c3c1oc1ccccc13)NC(=O)CC(C)(C)C2	5361270	KBXFJGBLVBBLTF-UHFFFAOYSA-N	294.354	4.200	0	40	CIAB	
CC(C)(C)c1ccc(NC(=O)c2cccs2)cc1	5577689	WOPMNIDJNWUPOY-UHFFFAOYSA-N	259.374	4.298	0	40	CIAB	
C[C@H](C(=O)O)[C@@H]1c2ccccc2CC[C@@H]1c1ccccc1	5742898	VFTVQUMTMQXQMO-MORSLUCNSA-N	280.367	4.221	0	40	CIAB	
CCOc1ccc(C(=O)O)cc1/C=N/c1cccc(C)c1C	6963885	FUTASTNWDZLULZ-YBFXNURJSA-N	297.354	4.151	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)/C=C/c1c(C)noc1C	9156140	FOAYGOIFPXMOIG-MDZDMXLPSA-N	298.386	4.375	0	40	CIAB	
Cc1cc(C)cc(NC(=O)Cc2cc(C)ccc2C)c1	10701171	QURHXGGVUOKKOH-UHFFFAOYSA-N	267.372	4.101	0	40	CIAB	
COc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1	11631627	PZHNBHBDPZLUFX-UHFFFAOYSA-N	268.356	4.224	0	40	CIAB	
CCc1cccc2cc3c(nc12)OC(=O)N(C1CCCC1)C3	12236815	QCLJMPIBCZENAF-UHFFFAOYSA-N	296.370	4.054	0	40	CIAB	
Cc1nc2cc(-c3cccc(Cl)c3)nn2c(Cl)c1C	13562629	DGIZSUGHDHQEFO-UHFFFAOYSA-N	292.169	4.320	0	40	CIAB	
C[C@@H](NC(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1	13669611	POEXMCFLQXOQCN-CQSZACIVSA-N	281.399	4.475	0	40	CIAB	
Cc1ccc(NCCOc2c(C)cccc2C)c(C)c1	19737553	PYYLMLMCRMSFLF-UHFFFAOYSA-N	269.388	4.411	0	40	CIAB	
Cc1ccc(C)c(NC[C@@H](C)Oc2ccccc2)c1	19737781	TXRMPMUHAQXJBM-OAHLLOKOSA-N	255.361	4.183	0	40	CIAB	
COc1cc(C(=O)N[C@H](c2ccccc2)C(C)C)ccc1C	25158543	ZZORISCTLZOLTD-SFHVURJKSA-N	297.398	4.131	0	40	CIAB	
O=C(c1ccc(Cl)cc1)N1CCC[C@H]1c1ccsc1	32931105	JXLBJSXOQGKSPC-AWEZNQCLSA-N	291.803	4.379	0	40	CIAB	
CCC(CC)[C@H](NC(=O)NC1CCCC1)c1ccccc1	36395585	VCWHWHBXBVXFQP-KRWDZBQOSA-N	288.435	4.406	0	40	CIAB	
CCc1sc(C(=O)N2CCCc3ccccc32)cc1C	36811156	GYKIEHGPCUUVJA-UHFFFAOYSA-N	285.412	4.212	0	40	CIAB	
C1=C[C@H]2C/C(=C3/C[C@H]4C=C[C@@H]5C=C[C@H]3[C@@H]45)[C@H]3C=C[C@H]1[C@H]23	71785681	LQKCGFPLLBMTRU-NSEYLYTKSA-N	260.380	4.299	0	40	CIAB	
O=Cc1c(-c2ccc(Cl)c(Cl)c2)noc1Cl	71976709	JZRKSRWVKRCLQR-UHFFFAOYSA-N	276.506	4.114	0	40	CIAB	
CCCN1CCC[C@@H]1c1cccnc1N(C)c1ccccc1	72214259	NJRQKMAEYHGHND-GOSISDBHSA-N	295.430	4.396	0	40	CIAB	
Clc1ccc(CN(CC2CC2)c2ccccc2)cn1	75107987	WFKAEBTVYJDHMT-UHFFFAOYSA-N	272.779	4.152	0	40	CIAB	
ClC1(Cl)[C@H]2C[C@@H]([C@@H]3[C@H]4C=C[C@H](C4)[C@@H]23)C1(Cl)Cl	104077726	HMEMJPVHSNEBFH-COQVWMOOSA-N	298.040	4.422	0	40	CIAB	
CCC[C@@H](C(=O)O)N1c2c(C)cccc2[C@H](C)CC1(C)C	260619436	LSAKZUWOJRVPSF-HIFRSBDPSA-N	289.419	4.341	0	40	CIAB	
CCCc1sc(=N)n(CC)c1-c1ccc(C)c(C)c1	408576049	QUAPRKOSXKWHTQ-UHFFFAOYSA-N	274.433	4.285	0	40	CIAB	
Cc1coc(-c2cccc(NCc3nc(C)c(C)s3)c2)n1	892388358	DCISNBBGHFKPAW-UHFFFAOYSA-N	299.399	4.335	0	40	CIAB	
CC[C@@H](Oc1ccccc1)C(=O)Nc1cc(C)cc(C)c1	311581	MFEUFEXWEWVTEO-QGZVFWFLSA-N	283.371	4.100	0	40	CIAB	
O=C(Oc1cccc2ccccc12)C1CCCCC1	363618	YHQFHCSHUDYBGD-UHFFFAOYSA-N	254.329	4.326	0	40	CIAB	
Cc1ccc(-c2ccc(/C=C/C(=O)O)o2)cc1Cl	530154	LLWBOALEZLBHOJ-FNORWQNLSA-N	262.692	4.006	0	40	CIAB	
CCc1cc(N2CCOCC2)c2sc3ccccc3c2c1	1277956	CRYSGEBGIQKTRW-UHFFFAOYSA-N	297.423	4.454	0	40	CIAB	
Fc1ccccc1CNc1ncnc2cc(Cl)ccc12	1405655	DLMXWKKMYAQXLZ-UHFFFAOYSA-N	287.725	4.034	0	40	CIAB	
CC(=O)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1	2045967	BRPUMIYBQYEVHM-MRXNPFEDSA-N	258.748	4.255	0	40	CIAB	
Cc1ccccc1CCC(=O)c1ccc(F)c(F)c1	2516403	PMHYNFUFHNOMLH-UHFFFAOYSA-N	260.283	4.089	0	40	CIAB	
Clc1ccc(OCCCn2cnc3ccccc32)cc1	2695403	OXJFJWDQMPSRJC-UHFFFAOYSA-N	286.762	4.159	0	40	CIAB	
C[C@@H](NC(=O)Nc1cn(C)c2ccccc12)c1ccccc1	5265707	HUJDSJAQWQBIQU-CYBMUJFWSA-N	293.370	4.061	0	40	CIAB	
Cc1oc2ncnc(Nc3ccccc3Cl)c2c1C	5345500	UPNGUFQGMPQJGS-UHFFFAOYSA-N	273.723	4.237	0	40	CIAB	
CC(C)C[C@@H](NC(=O)c1ccccc1F)c1ccccc1	7037062	RFNMKAVRKQEUBG-QGZVFWFLSA-N	285.362	4.343	0	40	CIAB	
CC(C)c1ccc(NC(=S)NCc2ccccc2)cc1	7522526	XLHNUFJSOUSSBA-UHFFFAOYSA-N	284.428	4.297	0	40	CIAB	
Cc1c(-c2ccccc2)sc2ncnc(N3CCCC3)c12	12698122	ARKKQBSKHQXTMO-UHFFFAOYSA-N	295.411	4.267	0	40	CIAB	
CCc1ccc(C(=O)N2CCCSc3ccccc32)cc1	12995082	QPWATJNGEAAZAX-UHFFFAOYSA-N	297.423	4.392	0	40	CIAB	
CC1(C)[C@H](/C=C\c2ccccc2)CC[C@@]1(C)C(=O)O	13405050	JHNAXAWXCMJBGR-HLAJSXCISA-N	258.361	4.227	0	40	CIAB	
O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1F	13957860	FYSZNWUSAYJLRO-JXMROGBWSA-N	275.710	4.131	0	40	CIAB	
CN(C)c1ccc(-c2cccc(C(F)(F)F)c2)cc1	15441392	SOQSNCQDKHZSFE-UHFFFAOYSA-N	265.278	4.438	0	40	CIAB	
Cc1nn(C)c(C)c1CN[C@@H](C)c1cccc2ccccc12	17316305	SHZKASBTPUVULA-ZDUSSCGKSA-N	293.414	4.041	0	40	CIAB	
Cc1ccc(NC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc1	19075252	QXPUIJHWGHPMND-YJBOKZPZSA-N	286.419	4.428	0	40	CIAB	
CSc1cccc(NC(=O)N[C@H](C)c2cccs2)c1	20536166	POEZBJMCQOAYEB-SNVBAGLBSA-N	292.429	4.353	0	40	CIAB	
c1ccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)cc1	21005807	PYSIBTFIVZQGDX-UHFFFAOYSA-N	286.338	4.369	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1	22538000	IYUBVCBGENDVLI-MRXNPFEDSA-N	281.399	4.411	0	40	CIAB	
Fc1ccccc1-c1csc(-c2ccncc2)n1	23623180	LTPOXOUSBXUNQP-UHFFFAOYSA-N	256.305	4.011	0	40	CIAB	
COc1ccc(C(=C(F)F)c2ccsc2)cc1	26897479	BIWGUTCKMBZTSY-UHFFFAOYSA-N	252.285	4.413	0	40	CIAB	
Cc1c(C(=O)N2C[C@@H](C)C[C@H](C)C2)sc2ccccc12	32777932	GZALRRRQLFHUPE-RYUDHWBXSA-N	287.428	4.328	0	40	CIAB	
COc1ccc(-c2cccc3cc4c(cc23)OCO4)cc1	38340781	QJDPXSZDLXIWDI-UHFFFAOYSA-N	278.307	4.244	0	40	CIAB	
CC(C)Oc1cccc([C@@H](C)NC(=O)[C@@H]2CC=CCC2)c1	40107190	KPHSMVZFKQADPV-HUUCEWRRSA-N	287.403	4.007	0	40	CIAB	
CCOC(=O)c1ccc(-c2cncc3ccccc23)s1	45028422	GUNVARJGUVVVGC-UHFFFAOYSA-N	283.352	4.140	0	40	CIAB	
CCCCCOc1ccc(C(=O)c2ccc(C)nc2)cc1	45029089	XTBJTJMOCNHVRD-UHFFFAOYSA-N	283.371	4.190	0	40	CIAB	
c1ccc(N2CCCC2)c(CNc2nc3ccccc3o2)c1	48326345	RCQRGQUFOCTBHC-UHFFFAOYSA-N	293.370	4.040	0	40	CIAB	
CC1(C)C=CN(c2cccc(Cl)c2Cl)C(S)=N1	54957142	WISTWCNXVCSNPT-UHFFFAOYSA-N	287.215	4.392	0	40	CIAB	
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1[C@@H](C)O	66352001	SVYRQELBDSYTBO-MRVPVSSYSA-N	287.306	4.191	0	40	CIAB	
Cc1ccc([C@H](O)c2ccc(F)c3ccccc23)s1	70373513	ZYDJIXMGVLRYFK-MRXNPFEDSA-N	272.344	4.431	0	40	CIAB	
CCCN(CCC)c1cc(C)c([C@@H](O)c2ccccc2)cn1	72223292	ZZUGJBKXDSCOSH-IBGZPJMESA-N	298.430	4.098	0	40	CIAB	
Cc1c(F)cccc1NC(=O)c1ccccc1Cl	73393697	NLBNBYAQWXBVJD-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
CCc1ccccc1NC(=O)N(C1CC1)[C@H](C)C(C)C	79067609	LYGORVQDNYBFCH-CYBMUJFWSA-N	274.408	4.290	0	40	CIAB	
Cc1cccc(C(C)C)c1NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2	102270872	CGCAARCNXMVPOT-DZKIICNBSA-N	269.388	4.269	0	40	CIAB	
Cc1noc2c1[C@H](c1ccccc1F)C1=C(O)CCCC1=N2	102731240	KMSIXUDZTFVREV-HNNXBMFYSA-N	298.317	4.336	0	40	CIAB	
CC[C@@H](C(=O)O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C	223197087	ZFIHKZHGGUQNKX-HNNXBMFYSA-N	287.403	4.169	0	40	CIAB	
CCCNCc1cc(C)n(Cc2ccc(Cl)cc2)c1C	223664576	YZLRVCAORUHSRM-UHFFFAOYSA-N	290.838	4.306	0	40	CIAB	
Cc1ccccc1O[C@@H](Cc1ccc(C(C)C)cc1)C(=O)O	225044931	RKEZKMVMEQBBQA-SFHVURJKSA-N	298.382	4.193	0	40	CIAB	
CCOc1ccc(C(=O)Oc2cc(CC)ccc2C)cc1	364031	MUKJIXUMYKYNSC-UHFFFAOYSA-N	284.355	4.175	0	40	CIAB	
CCCSc1nnc(Nc2ccccc2OCC)s1	3313304	QUSIWWCLPFZSNZ-UHFFFAOYSA-N	295.433	4.183	0	40	CIAB	
CN(C(=O)c1ccco1)C(c1ccccc1)c1ccccc1	3391983	AKUNCDMBQCBQIN-UHFFFAOYSA-N	291.350	4.141	0	40	CIAB	
CCOc1ccc(NC(=O)c2c(F)cccc2Cl)cc1	3482974	JDDJPVYOINYSCH-UHFFFAOYSA-N	293.725	4.130	0	40	CIAB	
Cc1nnc(SCc2cccc(F)c2)n1-c1ccccc1	4354867	BSLOCVKTPXYTEQ-UHFFFAOYSA-N	299.374	4.007	0	40	CIAB	
CCC[C@H](C)NC(=O)[C@@H](C)c1ccc(CC(C)C)cc1	4666413	DBSUDMNKEPOQCH-GJZGRUSLSA-N	275.436	4.293	0	40	CIAB	
S=C(c1ccccc1OCc1ccccc1)N1CCCC1	4705235	QPHIPRLCQQHAIX-UHFFFAOYSA-N	297.423	4.037	0	40	CIAB	
CCCn1c(NCc2ccccc2OC)nc2ccccc21	6752537	AMKNWMWHFAMNRO-UHFFFAOYSA-N	295.386	4.067	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccccc2OC(F)(F)F)cc1	9456413	OATAABZEWJJZEV-UHFFFAOYSA-N	295.260	4.146	0	40	CIAB	
O=C(Nc1ccccc1O)c1cc(Cl)sc1Cl	9908969	VOQTUVAEFNZKKT-UHFFFAOYSA-N	288.155	4.013	0	40	CIAB	
C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1cccs1	12732363	BJIKKSRLKCYQAC-GVMDUPDNSA-N	289.444	4.142	0	40	CIAB	
CC[C@H]1c2ccsc2CCN1c1cnc2ccccc2n1	13001280	OGFHJVFYJDGUMQ-HNNXBMFYSA-N	295.411	4.205	0	40	CIAB	
C[C@@H](Oc1cccc2ccccc12)C(=O)N1CCCCCC1	13708976	BLXDHMFIRRSMFZ-OAHLLOKOSA-N	297.398	4.010	0	40	CIAB	
CCOc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1	15934242	FSCOPVIMCDPZCA-UHFFFAOYSA-N	296.370	4.218	0	40	CIAB	
Cc1ccc(NC(=O)c2ccc(N)cc2Cl)cc1Cl	19406117	GPYIZFONUQQTTB-UHFFFAOYSA-N	295.169	4.136	0	40	CIAB	
C[C@@H]1CCCC[C@@H]1Nc1ccc(C(F)(F)F)cc1N	20383667	XBWPJMKLEKKNMI-SKDRFNHKSA-N	272.314	4.278	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(C)cc1C)c1ccc(OC)cc1	25512921	CTPYNYIPQMJKTR-GOSISDBHSA-N	297.398	4.193	0	40	CIAB	
CCc1ccccc1C(=O)c1ccc(Br)cc1	43210151	GNIQYENXBVWYCW-UHFFFAOYSA-N	289.172	4.243	0	40	CIAB	
CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1	44905010	YHSWLRPMNJDECZ-OAHLLOKOSA-N	289.762	4.136	0	40	CIAB	
CCOC(=O)c1ccc2nc(-c3ccccc3)sc2c1	45923575	XWFADCVMDRCPCH-UHFFFAOYSA-N	283.352	4.140	0	40	CIAB	
C[C@@H](c1cccs1)N(C)Cc1nc2ccccc2o1	53428509	VFXAMCVTCHUEIO-NSHDSACASA-N	272.373	4.082	0	40	CIAB	
CCC(C)(C)C(=O)c1ccc2cc(OC)ccc2c1	54402198	DWWROOSXRXHNTP-UHFFFAOYSA-N	256.345	4.467	0	40	CIAB	
C[C@@H](OCC1CCC1)c1ccc(Br)cc1	72210008	DSXJZLNOYDWZIR-SNVBAGLBSA-N	269.182	4.327	0	40	CIAB	
CC(C)N1CCCC[C@H]1c1ccc2ncccc2c1	72221808	UWQMFHCFCQEXEE-KRWDZBQOSA-N	254.377	4.170	0	40	CIAB	
CC(C)n1ncc2c1N=C(O)CS[C@H]2C1CCCCC1	79482175	ZPWZRXOLMJWJCI-AWEZNQCLSA-N	293.436	4.420	0	40	CIAB	
Cc1cccc(-c2cc(-c3ccc(F)cc3)n[nH]2)c1	95094781	MSGMEKDLBGZSKE-UHFFFAOYSA-N	252.292	4.191	0	40	CIAB	
FC(F)(F)Oc1ccc(C(F)(F)F)cc1Cl	95215653	VPFBYDCXUHTJJV-UHFFFAOYSA-N	264.552	4.257	0	40	CIAB	
Cc1nccn1CCCCN[C@@H](C)c1cc2ccccc2o1	95423168	ZXSWQLDEPMAUDR-AWEZNQCLSA-N	297.402	4.069	0	40	CIAB	
COc1cccc(-c2ccc(C(=O)C(F)(F)F)cc2)c1	95728873	KQYIQZFSVWPVEJ-UHFFFAOYSA-N	280.245	4.107	0	40	CIAB	
Cc1cc(C)c(-c2cc(N)n(Cc3ccccc3)n2)c(C)c1	199749976	SKHJWTGLPLAXTD-UHFFFAOYSA-N	291.398	4.106	0	40	CIAB	
Cc1cccc(C[C@H](Oc2ccccc2C(C)C)C(=O)O)c1	225018105	LHTMURLTNUELLS-SFHVURJKSA-N	298.382	4.193	0	40	CIAB	
O=C(NCCCc1cccc2ccccc12)C1CCCC1	225563877	ZWBXQOMFIYKIPP-UHFFFAOYSA-N	281.399	4.079	0	40	CIAB	
C[C@H]1CCC[C@H](C)N1c1c(Cl)cc(N)cc1Cl	226316415	PZQFFPFNSLADLO-IUCAKERBSA-N	273.207	4.343	0	40	CIAB	
Clc1csc2c3c(cc(Br)c12)OCO3	228931588	JAQOFCTYGJPTET-UHFFFAOYSA-N	291.553	4.046	0	40	CIAB	
CC[C@H](C(=O)c1ccccc1N(C)C)c1ccccc1	575358204	HEDXRDLVTPIPML-HNNXBMFYSA-N	267.372	4.129	0	40	CIAB	
COc1ccccc1C(=O)Oc1ccc2ccccc2c1	47236	PKZABVXLQDDLKF-UHFFFAOYSA-N	278.307	4.068	0	40	CIAB	biogenic
O=C(Nc1ccc(Cl)cc1Cl)c1cccs1	240875	PPYQXBCCCSPBDV-UHFFFAOYSA-N	272.156	4.307	0	40	CIAB	
CCc1ccc(C)c(OC(=O)c2ccc(C)cc2)c1	363961	APKBOYBHYKJJHD-UHFFFAOYSA-N	254.329	4.085	0	40	CIAB	
CCN(CC)c1ccc(NC(=O)Nc2ccccc2C)cc1	1640214	OGFJVLNETLCXHS-UHFFFAOYSA-N	297.402	4.485	0	40	CIAB	
Cc1ccc(OCCCCn2cnc3ccccc32)cc1	2666093	OSVBLWOIRUSIFF-UHFFFAOYSA-N	280.371	4.204	0	40	CIAB	
CC1=C[C@@H](C)[C@@H]2CO[C@H](c3ccc(N(C)C)cc3)[C@H]1[C@H]2C	3999232	YCEDBHNMTCHTON-UBDCPRGSSA-N	285.431	4.288	0	40	CIAB	
CCCCc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1	5261230	POQAROVBGDYVNC-UHFFFAOYSA-N	296.414	4.348	0	40	CIAB	
COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1F	7129526	KMFFCQLDDLXJKT-UHFFFAOYSA-N	293.725	4.048	0	40	CIAB	
CCCc1ccc(Oc2ccc(C(=O)O)cc2)cc1	11804513	TUBQBPOXIBJURO-UHFFFAOYSA-N	256.301	4.130	0	40	CIAB	
CC(C)c1cccc(NC(=O)C2(c3ccccc3)CC2)c1	12790071	SCOFVGCSSHXVJM-UHFFFAOYSA-N	279.383	4.480	0	40	CIAB	
CCCCC1CCC(C(=O)Nc2ccc(CN)cc2)CC1	19803376	DHULKCMALPIPFH-UHFFFAOYSA-N	288.435	4.080	0	40	CIAB	in-vitro
Nc1nc2ccc(Oc3ccc(Cl)cc3)cc2s1	26508261	TWRDYQHTRDNJQR-UHFFFAOYSA-N	276.748	4.324	0	40	CIAB	
O=C(Nc1ccc(SC2CCCC2)cc1)c1cccnc1	30183801	USLXKEKVWJPESY-UHFFFAOYSA-N	298.411	4.369	0	40	CIAB	
CCN(C(=O)OCC(F)(F)F)c1cccc2ccccc12	32628737	JXJRNCSYUCVHOM-UHFFFAOYSA-N	297.276	4.365	0	40	CIAB	
CC(C)c1n[nH]c(N)c1-c1ccc(Cl)cc1Cl	36935833	WATARTLZEBHMGJ-UHFFFAOYSA-N	270.163	4.089	0	40	CIAB	
O=C(NCc1ccc2ccccc2c1)C1CCCCC1	45201187	LVOWQSXMDVPNQL-UHFFFAOYSA-N	267.372	4.036	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1C	51354159	NKWOJZNAJJNXIS-UHFFFAOYSA-N	276.286	4.226	0	40	CIAB	
CCCCc1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1	58144774	CQMHRXNSZNJXJI-MSOLQXFVSA-N	294.398	4.166	0	40	CIAB	
CC(C)c1ccc(-c2cc(-c3ccco3)nc(N)n2)cc1	71978383	ALSQYSWHRSGPQL-UHFFFAOYSA-N	279.343	4.109	0	40	CIAB	
CCc1ccc(C2=CCN(Cc3c(C)noc3C)CC2)cc1	93263446	ZKRPUGJEJWUHSU-UHFFFAOYSA-N	296.414	4.143	0	40	CIAB	
FC(F)(F)c1c(Br)cccc1N1CCCC1	95080854	BTQJFLIHINYCIW-UHFFFAOYSA-N	294.114	4.068	0	40	CIAB	
ClC1=C(c2ccccc2)NC=C(c2ccncc2)S1	107542123	NVVCFSLRRXHPSI-UHFFFAOYSA-N	286.787	4.282	0	40	CIAB	
Cc1ccc(NCCCc2ccc(Cl)cc2)cc1N	204740912	WBUGELUEUQNLPT-UHFFFAOYSA-N	274.795	4.275	0	40	CIAB	
Fc1ccccc1[C@H]1CCN(c2ncc(Cl)cc2F)C1	549197113	XFLHVMJQTHQAQO-JTQLQIEISA-N	294.732	4.007	0	40	CIAB	
CCCN(CCC)Cn1c(=S)oc2ccccc21	58382	FLRKLNJHRNGJNJ-UHFFFAOYSA-N	264.394	4.043	0	40	CIAB	biogenic
CC1=CC[C@@H]2[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2C1	519698	GOVTWXUTTQVUJX-NJSLBKSFSA-N	278.399	4.053	0	40	CIAB	
CCCCCCC(=O)Nc1ccc(N(CC)CC)cc1	2083887	ZCYJKJBPHMSHSM-UHFFFAOYSA-N	276.424	4.442	0	40	CIAB	
COc1cccc(CCC(=O)c2ccc(SC)cc2)c1	2516504	IJONPMKSPIPFNV-UHFFFAOYSA-N	286.396	4.233	0	40	CIAB	
Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1	2527896	IFTGQCOAUCEONK-UHFFFAOYSA-N	270.115	4.148	0	40	CIAB	in-vitro
CCOc1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1	3276875	DICIENBIINLPFI-UHFFFAOYSA-N	297.276	4.479	0	40	CIAB	
CCC[C@](C)(C(C)=O)C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	3846419	NJPSIRBHIZWYBR-GFOCRRMGSA-N	296.451	4.386	0	40	CIAB	biogenic
Cc1[nH]c2ccccc2c1[C@@H](c1ccccn1)N1CCCC1	4123470	NYLBXJXLAMHKSG-LJQANCHMSA-N	291.398	4.057	0	40	CIAB	
c1ccc(-c2n[nH]c3c2CCCc2ccccc2-3)cc1	4962737	BHQIVAOTYMDQBM-UHFFFAOYSA-N	260.340	4.232	0	40	CIAB	
CCOc1ccc(Oc2ccccc2NC(=O)C2CC2)cc1	8936758	ZORXPOWUYUEVAC-UHFFFAOYSA-N	297.354	4.226	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CC=CCC1	15630999	SYMIMIIFZCBCLF-VIFPVBQESA-N	270.159	4.288	0	40	CIAB	
O=C(O)c1sc2cc(C(F)(F)F)ccc2c1Cl	20283067	PNTKTPICUDNHIV-UHFFFAOYSA-N	280.654	4.272	0	40	CIAB	
Brc1ccccc1OCC1CCCCC1	21800231	ZNZVDRPDEZESCZ-UHFFFAOYSA-N	269.182	4.408	0	40	CIAB	
COc1ccc2cc(CN[C@H](C)c3cccnc3)ccc2c1	25365398	QDNQSWFUIOCWDF-CQSZACIVSA-N	292.382	4.094	0	40	CIAB	
O=C(N[C@@H](c1cccs1)C1CCCC1)c1ccco1	31806464	UTMNHNRIFXBOGC-CQSZACIVSA-N	275.373	4.002	0	40	CIAB	
C[C@@H](CCc1ccccc1)Nc1nc2ccccc2o1	32907674	SALRHDKFVQOBJD-ZDUSSCGKSA-N	266.344	4.261	0	40	CIAB	
Cc1cc2cc(NC(=O)c3c(F)cccc3F)ccc2[nH]1	36394907	LDCGDXREXLGURA-UHFFFAOYSA-N	286.281	4.007	0	40	CIAB	
COc1cccc(OCc2ccc(Br)cc2)c1	42199854	KGGGKABYGPLGAE-UHFFFAOYSA-N	293.160	4.037	0	40	CIAB	
Cc1noc(C)c1CN[C@H](c1cccs1)C(C)(C)C	59578334	YOMIGJLBEGHCHT-CQSZACIVSA-N	278.421	4.230	0	40	CIAB	
COc1c(F)c(F)c(C(Cl)(Cl)Cl)c(F)c1F	91251981	XUGADXICDIGIJM-UHFFFAOYSA-N	297.462	4.078	0	40	CIAB	
Fc1cccc(CSc2ccc(F)c(F)c2)c1	95733554	GRGMBSFDLOADEE-UHFFFAOYSA-N	254.276	4.396	0	40	CIAB	
OC1=C2C=Nc3ccccc3N=C2C[C@H](c2ccco2)C1	102673133	RHGLTRKTEFPSFN-NSHDSACASA-N	278.311	4.458	0	40	CIAB	
C[C@@]12CC(=O)C[C@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C)[C@H]1C(=O)C2	118934882	DEPDILSABZFEDD-WWOGELLMSA-N	288.431	4.167	0	40	CIAB	
Fc1ccc2c(Br)c(C(F)(F)F)[nH]c2c1	211065754	LKORRNGTLZEFBK-UHFFFAOYSA-N	282.034	4.088	0	40	CIAB	
COc1ccc(-c2nc3cc(Cl)ccc3o2)c(OC)c1	216869290	YPYUBANQEFGCHB-UHFFFAOYSA-N	289.718	4.165	0	40	CIAB	
CCc1ccc(CC(=O)N[C@H](C)c2cc(C)ccc2C)cc1	222567094	JORKHHAGNSFUAX-MRXNPFEDSA-N	295.426	4.286	0	40	CIAB	
CC(C)[C@H](C)NC(=O)CCc1ccc(Cl)cc1Cl	225234865	SWPVWGVSBLYRAI-JTQLQIEISA-N	288.218	4.087	0	40	CIAB	
CCCCN1c2ccc(C(=O)O)cc2[C@H](C)CC1(C)C	260719583	JOEBLUJMFNMSMX-GFCCVEGCSA-N	275.392	4.277	0	40	CIAB	
Cc1cc(C(=O)C(C)(C)CCl)ccc1Br	379779725	BRZAFCYOWSZHHC-UHFFFAOYSA-N	289.600	4.205	0	40	CIAB	
CCCCCCC(=O)Nc1ccc2nc(C)c(C)nc2c1	408973462	AZNZLTLMFKZIRL-UHFFFAOYSA-N	285.391	4.156	0	40	CIAB	
CC(C)c1ccc2c(Br)cccc2n1	575424209	XIOJGMVQMXMNPD-UHFFFAOYSA-N	250.139	4.121	0	40	CIAB	
O=C(CCc1ccccc1)N1[C@H]2CC[C@H]1CC(=CC1CC1)C2	1776008256	AFMGEPNAMKYJNU-OALUTQOASA-N	295.426	4.109	0	40	CIAB	
Cc1cc2c(c(C)c1Cl)CN(c1ccccc1F)CO2	107729	ARGFSYBXCLHPFH-UHFFFAOYSA-N	291.753	4.452	0	40	CIAB	
Cc1cc(Cl)n2nc(C)c(-c3ccc(Cl)cc3)c2n1	257838	AWBIGBCHZDKWET-UHFFFAOYSA-N	292.169	4.320	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1	311508	TXDCRJZICPPUAZ-UHFFFAOYSA-N	263.699	4.040	0	40	CIAB	
Cc1ccccc1C(=O)Nc1cccc(Cl)c1C	335595	HOXYWCODLIICCZ-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
CCSc1nc2ccc(NC(=O)C(C)(C)C)cc2s1	543341	QGFZZDCWOLTOBP-UHFFFAOYSA-N	294.445	4.393	0	40	CIAB	
Cc1ccc(-c2csc(NCc3ccco3)n2)cc1	792373	ZZHJACACMRPYEU-UHFFFAOYSA-N	270.357	4.324	0	40	CIAB	
CC(=O)c1cn(Cc2cnc(Cl)s2)c2ccccc12	1394825	CBTCSRMVGWPTFM-UHFFFAOYSA-N	290.775	4.002	0	40	CIAB	
O=Cc1ccc(OC(=O)Nc2cccc3ccccc23)cc1	1732213	TUJWTTLPQFOHRA-UHFFFAOYSA-N	291.306	4.263	0	40	CIAB	
CCc1cccc(C)c1NC(=O)c1ccc2ncsc2c1	2630790	ZBWTTYLUJPUINH-UHFFFAOYSA-N	296.395	4.419	0	40	CIAB	
Cc1coc(C)c1C(=O)Nc1cccc2ccccc12	3155961	NALJCFDDJPQXGJ-UHFFFAOYSA-N	265.312	4.302	0	40	CIAB	
CC(C)(C)CC(=O)Nc1nc(-c2ccc(F)cc2)cs1	3325416	JNUZTTLNMUQHSA-UHFFFAOYSA-N	292.379	4.324	0	40	CIAB	
CCc1ccc(-c2nn(-c3ccccc3C)cc2C=O)cc1	3888173	NATNHMPRMYVVAO-UHFFFAOYSA-N	290.366	4.223	0	40	CIAB	
C[C@@H](NCc1ccccc1)C12CC3CC(CC(C3)C1)C2	3897589	PTVBPNGTMMKRJB-ZBKGVPMPSA-N	269.432	4.381	0	40	CIAB	
C[C@@H](NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1ccccc1	4699746	KNBUEFQZZKXGIC-LLVKDONJSA-N	298.773	4.312	0	40	CIAB	
CC1=C[C@H](C)[C@H]2CO[C@H](c3ccc(N(C)C)cc3)[C@@H]1[C@@H]2C	4982467	YCEDBHNMTCHTON-SAEIASLMSA-N	285.431	4.288	0	40	CIAB	biogenic
Cc1cccc(NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)c1	5292550	VXBYPZYHRHUKMM-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
O=c1cc(Nc2cccc(Cl)c2)c2ccccc2o1	6243825	CLYXELRCOKHUDP-UHFFFAOYSA-N	271.703	4.190	0	40	CIAB	
Cc1ccc(-c2nnc([C@H](C)Nc3ccc(F)cc3)o2)cc1	9613854	YKQJFPMCWBTEHI-LBPRGKRZSA-N	297.333	4.357	0	40	CIAB	
CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2c[nH]c3ccccc23)C1	13625119	RNBNCLUSOOUPDD-DJJJIMSYSA-N	296.414	4.209	0	40	CIAB	
CCOc1ccccc1NC(=O)Nc1cccc(CC)c1	17009298	UKUFCNALQWUABU-UHFFFAOYSA-N	284.359	4.292	0	40	CIAB	
CCC(CC)NC(=O)c1sc(-c2ccccc2)nc1C	17338918	NRVXDTWADXTEQP-UHFFFAOYSA-N	288.416	4.037	0	40	CIAB	
Cc1cc(C)cc(OCc2nc3c(C)cccc3[nH]2)c1	21658809	VPWWDVXWFOXHKM-UHFFFAOYSA-N	266.344	4.067	0	40	CIAB	
O=C(Cc1ccccc1)Nc1ccc2c3c(cccc13)CC2	24870212	JDZPWPTWDUIBOV-UHFFFAOYSA-N	287.362	4.120	0	40	CIAB	
Cc1nc(-c2ccc(NC(=O)C3CCCCC3)cc2)oc1C	33672133	OMPKISABZHCUSN-UHFFFAOYSA-N	298.386	4.477	0	40	CIAB	
COc1cccc(OCc2ccccc2Br)c1	34420839	NFWSSHSKMNDNBW-UHFFFAOYSA-N	293.160	4.037	0	40	CIAB	
Cc1ccc(C)c(/C=C2\C(=O)Nc3cc(Cl)ccc32)c1	34852688	GIANVEHFIMWECC-NVNXTCNLSA-N	283.758	4.450	0	40	CIAB	
Cc1nc(-c2ccccc2Cl)nc(Cl)c1C	37947875	GQQWQCGGHAWKAF-UHFFFAOYSA-N	253.132	4.067	0	40	CIAB	
O=C(Nc1cc(F)cc(F)c1)Nc1cccc(Cl)c1	44845016	ZOGLCPSKZSOPFK-UHFFFAOYSA-N	282.677	4.262	0	40	CIAB	
NCC12C[C@H]3C[C@H](C1)CC(c1ccc(Cl)cc1)(C3)C2	100427202	XFUINEUGCHITSD-QJRTVWDNSA-N	275.823	4.137	0	40	CIAB	
Fc1ccc(-c2nc(S)c(-c3ccccc3)[nH]2)cc1	101426759	OMZYHUOPPDSOFA-UHFFFAOYSA-N	270.332	4.172	0	40	CIAB	
O=C(c1ccc2[nH]ccc2c1)N1[C@H]2CC[C@H]1CC(=C1CC1)C2	618257248	SWVFSWZNBWFMIU-IRXDYDNUSA-N	292.382	4.025	0	40	CIAB	
Cc1ccc(C(=O)Oc2cccc3ccccc23)cc1	362117	BTLXFSZDZHCEGW-UHFFFAOYSA-N	262.308	4.367	0	40	CIAB	
O=C(Cc1ccccc1)c1ccc2c3c(cccc13)CC2	1665096	CGIDNZLPLLZVKE-UHFFFAOYSA-N	272.347	4.364	0	40	CIAB	biogenic
CCCC[C@@]1(CC)SC=C(c2ccccc2)NC1=O	2035565	GUNJPQJXNGMHRA-MRXNPFEDSA-N	275.417	4.187	0	40	CIAB	
Clc1nc(Cl)c(Cl)c(Br)c1Cl	2173356	VKEHZUUPYAGIST-UHFFFAOYSA-N	295.778	4.458	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cc(F)ccc2F)cc1C	3296606	DLSBMZOMRVYUOC-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
COc1ccc([C@@H]2OC[C@@H]3[C@H](C)C=C(C)[C@H]2[C@@H]3C)cc1	4027148	DDAOZVNOWMAWFG-DTNNAWHSSA-N	272.388	4.231	0	40	CIAB	biogenic
Cc1cc(O)cc2c1[C@@H]1CC[C@]3(C)C(=O)CC[C@@H]3[C@@H]1CC2	4758897	AIBFRTWVQFOKIS-NNFUDEMPSA-N	284.399	4.126	0	40	CIAB	biogenic
CCCCc1ccc(NC(=O)COc2cccc(C)c2)cc1	5310359	ZSPIHCYTLLJQSJ-UHFFFAOYSA-N	297.398	4.355	0	40	CIAB	
CC[C@@H]1C[C@H](CNC(=O)Nc2c(C)cccc2C)C1(C)C	5468259	YNOABPGZRXYNSS-HUUCEWRRSA-N	288.435	4.497	0	40	CIAB	
CN(C)CCCCCCCCCCCCN(C)C	5957542	STZDFHAKFMWLAD-UHFFFAOYSA-N	256.478	4.011	0	40	CIAB	
C[C@@H]1C[C@@H]1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1	7723710	AIBUKASVROXORP-KCJUWKMLSA-N	292.791	4.058	0	40	CIAB	
CCC[C@@H](C)NC(=O)c1c(OCC)ccc2ccccc12	8382816	JYLDBKSJKMOWOM-CYBMUJFWSA-N	285.387	4.157	0	40	CIAB	
Cc1ccc(CC(=O)Nc2ccc3scnc3c2)c(C)c1	10217652	AMQPQBIMVMNEDP-UHFFFAOYSA-N	296.395	4.094	0	40	CIAB	
CC(C)(C)c1ccc(Oc2ccc(CCN)cc2)cc1	11860139	OQPZLWJHTWCFIE-UHFFFAOYSA-N	269.388	4.278	0	40	CIAB	
CCCCCNC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1	12849658	QZQGEOXZFDBMRF-AWEZNQCLSA-N	299.414	4.258	0	40	CIAB	
Cc1ccc2[nH]c(SCCCOc3ccccc3)nc2c1	13063435	ROELOCFWNMJVHH-UHFFFAOYSA-N	298.411	4.433	0	40	CIAB	
CCOc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1C	13582267	ZZJIMKBOOAZDEF-UHFFFAOYSA-N	283.371	4.263	0	40	CIAB	
Cc1nc2ccccc2nc1-c1cc2ccccc2o1	16265606	WHVMUUREZXHMKU-UHFFFAOYSA-N	260.296	4.351	0	40	CIAB	
Nc1ccc2[nH]c(-c3ccc(Cl)c(Cl)c3)nc2c1	19807348	PDBZMAGQGLAPHQ-UHFFFAOYSA-N	278.142	4.119	0	40	CIAB	
Cc1cc(C)c([C@H](C)NC(=O)c2cccc(F)c2)cc1C	22540190	RVPVNQLYMHWGDL-AWEZNQCLSA-N	285.362	4.242	0	40	CIAB	
COc1ccc(-c2csc(-c3ccco3)n2)c(OC)c1	25044331	HEBNKOKMYQSBNL-UHFFFAOYSA-N	287.340	4.087	0	40	CIAB	
O=C(/C=C/c1sc2ccccc2c1Cl)NCC1CC1	27465126	FDQITTRFFXYINE-BQYQJAHWSA-N	291.803	4.094	0	40	CIAB	
CSc1ccccc1C(=O)Nc1ccc2[nH]c(C)cc2c1	40081316	KWSRNPQCXVJIFY-UHFFFAOYSA-N	296.395	4.451	0	40	CIAB	
Cc1ccc(NC(=O)Nc2cccc(F)c2C)c(C)c1	51354493	SKVXTLMBRWKZJP-UHFFFAOYSA-N	272.323	4.395	0	40	CIAB	
O=C(c1ccccc1)N1CCCC[C@@H]1c1ccsc1	72221710	NGXRORHSEHQXNF-OAHLLOKOSA-N	271.385	4.116	0	40	CIAB	
Cc1cc(C)cc(-c2nc3cc(Cl)cnc3o2)c1	78406958	PIUGDEGGQWUBOF-UHFFFAOYSA-N	258.708	4.160	0	40	CIAB	
COc1cc(NCc2cccs2)ccc1Cl	83397354	WUMNLXBTEVLBDH-UHFFFAOYSA-N	253.754	4.022	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2cc3occc3[nH]2)cc1	89893419	XEHBQBZGYIYONA-UHFFFAOYSA-N	268.316	4.137	0	40	CIAB	
COC(=O)c1cc(Cl)c(C)cc1OCc1ccccc1	95469414	RRTXSMMVOCOJTH-UHFFFAOYSA-N	290.746	4.014	0	40	CIAB	in-vitro
Cc1ccc(C(=O)N(C)Cc2ccc(Cl)cc2)cc1C	222637583	OHEQREJYKNZAFX-UHFFFAOYSA-N	287.790	4.229	0	40	CIAB	
CCCn1c(C)c(C=O)c2cc(O[C@@H](C)CC)ccc21	223754619	JDZXNCXBJXQWSU-LBPRGKRZSA-N	273.376	4.350	0	40	CIAB	
CCc1ccc(NC(=S)NCCSC(C)(C)C)cc1	225350467	GWQIIAVOOGMPOL-UHFFFAOYSA-N	296.505	4.067	0	40	CIAB	
CC(C)N1CCC[C@H]1c1ccnc(-c2ccnn2C(C)C)c1	257315265	VAOQBLLZMLIJIP-KRWDZBQOSA-N	298.434	4.071	0	40	CIAB	
O=C(CCCCBr)c1ccc(Cl)c(F)c1	382695356	KODBMMVHOWSAOV-UHFFFAOYSA-N	293.563	4.227	0	40	CIAB	
N#Cc1cnccc1Oc1ccccc1-c1ccccc1	399411639	DVWJPPZHNLDFFC-UHFFFAOYSA-N	272.307	4.413	0	40	CIAB	
CC(C)c1cccc(C(=O)C(F)(F)C(F)(F)F)c1	575243222	ZRJYRLGFVIOUQC-UHFFFAOYSA-N	266.209	4.190	0	40	CIAB	
CC[C@@H](C)C(=O)c1cc(OC(F)(F)F)ccc1Cl	575361459	HJDFSUVAQZPUEE-SSDOTTSWSA-N	280.673	4.467	0	40	CIAB	
C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1	63926	ORWAYKQYUDGYBX-SRXBQZRASA-N	285.774	4.231	0	40	CIAB	
CC(C)c1ccc(C(=O)OCc2ccccc2)cc1	1570936	TUHZBTLSKOFPBY-UHFFFAOYSA-N	254.329	4.167	0	40	CIAB	
C[C@@H]1c2ccccc2C[C@@H](CCN(C)C)c2ccccc21	1579672	LYMOVRPSPQDFNQ-NVXWUHKLSA-N	279.427	4.430	0	40	CIAB	
CCCC[C@@H](CC)C(=O)Nc1cc(Cl)ccc1O	2069654	SDDOWQXACRTLNL-SNVBAGLBSA-N	269.772	4.201	0	40	CIAB	
Cc1ccccc1CCC(=O)c1ccccc1Cl	2516388	ULFUESNLMHXCPP-UHFFFAOYSA-N	258.748	4.464	0	40	CIAB	
CCn1nc(C)c2c(C(F)(F)F)cc(-c3ccco3)nc21	2732363	UHJMIGMZTJIUJV-UHFFFAOYSA-N	295.264	4.038	0	40	CIAB	
Cc1cc(C)nc(Nc2nc(C)c(-c3ccccc3)s2)n1	3238243	NNMBTNYGXIPBEE-UHFFFAOYSA-N	296.399	4.269	0	40	CIAB	
CC(C)=CC(=O)O[C@H](C(=O)c1ccccc1)c1ccccc1	3265606	IUWZCEUGAIRTBO-IBGZPJMESA-N	294.350	4.120	0	40	CIAB	
Cc1ccccc1NC(=O)CSc1ccc(Cl)cc1	3515047	YGXUCEYMXGTUFG-UHFFFAOYSA-N	291.803	4.379	0	40	CIAB	
Oc1cccc(NC2=Nc3cccc4cccc2c34)c1	5616518	ZIXWMKVKMGXGKV-UHFFFAOYSA-N	260.296	4.049	0	40	CIAB	
Cc1nc2c(cc(Oc3cnccn3)c3ccsc32)s1	6602260	HCFVYSTXBATHPY-UHFFFAOYSA-N	299.380	4.402	0	40	CIAB	
Cc1cccc(NC(=S)NCCC2=CCCCC2)c1	7517257	FNEWLJPRGFWSPG-UHFFFAOYSA-N	274.433	4.172	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1cc(F)c(F)cc1Cl	7786787	AHLUDPMKCFIGSW-UHFFFAOYSA-N	295.716	4.487	0	40	CIAB	
O=Cc1cccn1-c1ccc(Nc2ccccc2)cc1	8701929	KCWQYAKZTDPUNU-UHFFFAOYSA-N	262.312	4.033	0	40	CIAB	
CC(C)c1ccc(CCC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)cc1	10335104	AIJQWEBGTWHMJE-CGTJXYLNSA-N	285.431	4.047	0	40	CIAB	
COc1ccc(NC(=O)Nc2ccc(F)cc2)cc1Cl	14244467	KULCEKZVXKNVRN-UHFFFAOYSA-N	294.713	4.132	0	40	CIAB	
C=Cc1cc2c(cc1O)CC[C@@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21	16958598	BFKMKTXWLSOMEF-BZEDWVGSSA-N	298.426	4.252	0	40	CIAB	
CCCc1cc([C@@H]2CCCCCN2Cc2ccncc2)no1	19525413	YOIMJGBWLCBDEX-SFHVURJKSA-N	299.418	4.139	0	40	CIAB	
CCc1ccc([C@@H]2SCC(=O)N2C2CCCCC2)cc1	19927463	SFABWTVQXUEQEM-KRWDZBQOSA-N	289.444	4.156	0	40	CIAB	
Cc1cccc(C(=O)N[C@H](C)c2ccc3ccccc3c2)n1	27319302	WXNHFRVWVQWPNP-CQSZACIVSA-N	290.366	4.034	0	40	CIAB	
ClC1(Cl)C[C@@H]1CSc1nc(-c2ccccc2)c[nH]1	27660250	DPTDRJIKNSGXPM-SNVBAGLBSA-N	299.226	4.363	0	40	CIAB	
COc1ccc(-c2nc3ccc(F)cc3s2)cc1OC	28567882	QKGITYSMMGFBJE-UHFFFAOYSA-N	289.331	4.120	0	40	CIAB	
O=C(C[C@@H]1C=CCC1)N[C@@H](c1cccs1)C1CCCC1	32396936	KSUYXFLITQDHRE-CXAGYDPISA-N	289.444	4.452	0	40	CIAB	
CCc1oc2ccccc2c1/C=C/C(=O)Nc1ccccn1	32819169	CNSBLEWUHNXYIP-ZHACJKMWSA-N	292.338	4.042	0	40	CIAB	
O=C(c1cccc(F)c1)c1cc(Cl)cc(Cl)c1	43210169	IVGWGCOXIQRLST-UHFFFAOYSA-N	269.102	4.364	0	40	CIAB	
CCC(C)(C)NC(=O)c1sc(-c2ccsc2)nc1C	48429720	WVMSZPRDTDZSGJ-UHFFFAOYSA-N	294.445	4.098	0	40	CIAB	
ClC1(Cl)[C@H]2CCCC[C@@H]3[C@@H]([C@H]21)C3(Cl)Cl	49574164	BBPBENGIKVHXME-YWIQKCBGSA-N	274.018	4.400	0	40	CIAB	
Cc1ccc(F)cc1NC(=S)Nc1cccc(F)c1C	71326032	ZGEBNCNTUMNLHA-UHFFFAOYSA-N	292.354	4.391	0	40	CIAB	
CCc1ccc([C@@H](C)NC(=O)CCc2ccccc2)cc1	78457677	ISYNEFDNMXHCAU-OAHLLOKOSA-N	281.399	4.059	0	40	CIAB	
Cc1ccc(F)cc1C(=O)c1cccc(F)c1Cl	95917031	OQYLTKGNYHSWRJ-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
Cc1cc([C@@H](N[C@@H](C)c2cnn(C)c2)C(C)C)c(C)s1	95967910	KCDAPOGIQLMMPT-LRDDRELGSA-N	291.464	4.146	0	40	CIAB	
CCCOc1ccc(NC(=O)c2cc3ccccc3o2)cc1	96633961	FILDOZTYIAMINC-UHFFFAOYSA-N	295.338	4.474	0	40	CIAB	
CCc1ccc(/C=C/C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1	106361774	ACRRDIXUKNFNQM-HKKCWKITSA-N	297.442	4.203	0	40	CIAB	
CC[C@H](NC(=O)Cc1ccc(C)cc1)c1ccc(C)cc1C	219275038	BBCXBJOANLXJHR-IBGZPJMESA-N	295.426	4.422	0	40	CIAB	
Clc1ccc(Cl)c(-c2nc3cnccc3o2)c1	226281483	PCQAZZGEAWMHIW-UHFFFAOYSA-N	265.099	4.197	0	40	CIAB	
C[C@H]1CC[C@H]2[C@H](O1)c1cc(Cl)ccc1OC2(C)C	257258760	KVKVLKJGUMYIQY-DUFXMDAXSA-N	266.768	4.367	0	40	CIAB	
O=C(Nc1ccc(Oc2ccccn2)cc1)C1CCCC1	504159627	WJSJZFWERAQEJT-UHFFFAOYSA-N	282.343	4.003	0	40	CIAB	
c1ccc(C2CC3(C2)CN(c2nc4ccccc4o2)C3)cc1	1775969555	BHOUETLYPVYBCQ-UHFFFAOYSA-N	290.366	4.212	0	40	CIAB	
O=C(c1ccccc1)c1coc2ccc(O)c(Cl)c12	478577	NYSBKDYDLJWGPN-UHFFFAOYSA-N	272.687	4.023	0	40	CIAB	
CN(C)c1ccc([C@H]2C[C@H]2C(=O)c2ccc(Cl)cc2)cc1	1392544	VAZFDVSXCRJTTH-IAGOWNOFSA-N	299.801	4.392	0	40	CIAB	
COc1ccc(C(=O)O)c(Cc2ccc3ccccc3c2)c1	1618236	DCQSZHWAMMEBFI-UHFFFAOYSA-N	292.334	4.137	0	40	CIAB	
CC(C)N(C(C)C)[C@@H]1C=C[C@H](N(C(C)C)C(C)C)CC1	2022260	QRFNQIWIYMBKEN-HDICACEKSA-N	280.500	4.311	0	40	CIAB	
CCn1nc(C)c2c(C(F)F)cc(-c3ccccc3)nc21	2732187	MWTCVHOTMWOGQH-UHFFFAOYSA-N	287.313	4.364	0	40	CIAB	
Cn1nc(C2CC2)c2c(C(F)(F)F)cc(C(C)(C)C)nc21	2741166	FHWKQVIVKXRPKF-UHFFFAOYSA-N	297.324	4.162	0	40	CIAB	
c1ccc2c(c1)CCC[C@H]2Nc1ncnc2sccc12	3283695	ZQUSFVDRSQVKFE-CQSZACIVSA-N	281.384	4.181	0	40	CIAB	
CC[C@@H](C(=O)Nc1cc(F)ccc1C)c1ccccc1	3408894	LGVKUQNPPKFONZ-OAHLLOKOSA-N	271.335	4.266	0	40	CIAB	
C[C@@H](CNCc1ccco1)COc1cccc2ccccc12	4863133	OYZIZJFUBNLSCM-HNNXBMFYSA-N	295.382	4.238	0	40	CIAB	
CSCc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1	5611068	KTZFHSGGIJIITG-UHFFFAOYSA-N	297.423	4.291	0	40	CIAB	
CCC[C@H](C)NC(=O)CCc1ccc(C(C)(C)C)cc1	10357094	XMCCDVBSIQNITI-AWEZNQCLSA-N	275.436	4.222	0	40	CIAB	
Cc1cc(SCc2c(C)noc2C)c2ccccc2n1	12537413	DBPHWJAZQZQACS-UHFFFAOYSA-N	284.384	4.440	0	40	CIAB	
CSc1cccc(NC(=O)[C@@H]2CCCc3ccccc32)c1	12853515	VELOHQVETVYAMR-QGZVFWFLSA-N	297.423	4.467	0	40	CIAB	
Cc1cccc([C@H]2SCc3nc4ccccc4n32)c1	13216627	DXMCBXOONDVGLN-MRXNPFEDSA-N	266.369	4.138	0	40	CIAB	
CCCCc1c/c(=N\O)oc2cc3occ(C)c3cc12	13722405	PWMLFSAZSCUHSD-WUKNDPDISA-N	271.316	4.120	0	40	CIAB	
CC(C)(C)c1ccc(-c2nc(-c3ccc(O)cc3)no2)cc1	13943723	BBSLTHMHIVVTNN-UHFFFAOYSA-N	294.354	4.407	0	40	CIAB	
CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc(N)cc2C)cc1	19736775	KZGFDXVZVCFSJV-CYBMUJFWSA-N	298.386	4.007	0	40	CIAB	
Cc1ccnc(NC(=O)c2sccc2-c2ccccc2)c1	32721854	BTHOZSNKSJXEFO-UHFFFAOYSA-N	294.379	4.371	0	40	CIAB	
COc1cccc(CC(=O)c2c[nH]c3cc(Cl)ccc23)c1	37367938	SFHLGSJAAGUFNG-UHFFFAOYSA-N	299.757	4.255	0	40	CIAB	
Nc1ccc(Oc2cccc(C(F)(F)F)n2)c(Cl)c1	44271832	AORPQZYAULKIOQ-UHFFFAOYSA-N	288.656	4.128	0	40	CIAB	
Cc1ccc(Cl)cc1N1C=CC(C)(C)N=C1S	54957140	FWGYNKZKWOXKQE-UHFFFAOYSA-N	266.797	4.047	0	40	CIAB	
Cc1ccc([C@H](C)N(C)Cc2ncc(C(C)(C)C)o2)cc1	59038170	QBUMZHOYYLZRCK-AWEZNQCLSA-N	286.419	4.474	0	40	CIAB	
Cc1ccccc1CC(=O)Nc1c(Cl)cccc1Cl	78529406	XTILJLIDOCYDHN-UHFFFAOYSA-N	294.181	4.483	0	40	CIAB	
Fc1cc(NCc2ccccc2F)ccc1Br	88082944	MEYAMLBGYVVSEK-UHFFFAOYSA-N	298.130	4.339	0	40	CIAB	
COc1ccc(-c2cc(-c3ccccc3Cl)[nH]n2)cc1	95094740	KBJPIPIYNVRGEJ-UHFFFAOYSA-N	284.746	4.406	0	40	CIAB	
Cc1cccc(C(=O)c2cccc(F)c2Cl)c1C	95916791	HFFTUKUWGNNFOV-UHFFFAOYSA-N	262.711	4.327	0	40	CIAB	
CCOc1ccc([C@@H]2COc3cc(Cl)ccc3N2)cc1	96531238	HLWIORZBGQHURP-HNNXBMFYSA-N	289.762	4.284	0	40	CIAB	
c1ccc(N2N=NC34[C@H]5CC[C@@H](C5)C23[C@@H]2CC[C@@H]4C2)cc1	101003405	ZHPHRGNZPVRCFU-LIFIKPQISA-N	279.387	4.211	0	40	CIAB	
CSc1ccc(NC(=O)OC[C@H]2C[C@H]3C=C[C@H]2C3)cc1	104167145	LUOOVIAHYUZCTF-RWMBFGLXSA-N	289.400	4.169	0	40	CIAB	
Oc1cc(C(F)(F)F)nc2cc(Cl)c(Cl)cc12	253536308	MPQVDSZZLRPSRR-UHFFFAOYSA-N	282.048	4.266	0	40	CIAB	
CCC(C)(C)C(=O)c1cccc(F)c1C(F)(F)F	575361208	UVZIHWHBVUHHFN-UHFFFAOYSA-N	262.246	4.463	0	40	CIAB	
O=C(NC1(Cc2ccc(Cl)cc2)CCC1)c1ccccc1	1523879543	PDXZNFHXAKCDAY-UHFFFAOYSA-N	299.801	4.235	0	40	CIAB	
Nc1ccc(-c2nc3ccccc3s2)cc1Cl	21490	VMHNOJKXMWYAGM-UHFFFAOYSA-N	260.749	4.199	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)Nc1cccnc1Cl	137493	VXAJURWPZBTJTN-UHFFFAOYSA-N	282.130	4.032	0	40	CIAB	
COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12	173990	BCWWDWHFBMPLFQ-FAJBIJEISA-N	284.399	4.120	0	40	CIAB	biogenic
Cc1ccc(NC(=O)CSc2c[nH]c3ccccc23)cc1	425898	MKGIKAZTJVYQFM-UHFFFAOYSA-N	296.395	4.207	0	40	CIAB	
O=C(O/C(=C\c1ccccc1)C(F)(F)F)c1ccccc1	1675491	WDBHYWQLMJOLRO-KAMYIIQDSA-N	292.256	4.447	0	40	CIAB	
O=C(/C=C/c1ccccc1)N1CCC(c2ccccc2)CC1	4105076	VRGIZZGWMLEWLU-VAWYXSNFSA-N	291.394	4.106	0	40	CIAB	
CC(C)(C)c1ccc(C(=O)c2ccc(F)c(F)c2)cc1	4242246	JVKNUIGIKMPSCH-UHFFFAOYSA-N	274.310	4.493	0	40	CIAB	
CC[C@@H](C)NCc1cccc(Oc2ccccc2)c1	4926922	KNYJWMWPKUJWLD-CQSZACIVSA-N	255.361	4.367	0	40	CIAB	
CCn1cc(NC(=O)Nc2cccc(F)c2)c2ccccc21	5266127	MVTXLAJSNOCLNF-UHFFFAOYSA-N	297.333	4.444	0	40	CIAB	
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1	5358373	TTYVYRHNIVBWCB-NUEKZKHPSA-N	260.377	4.304	0	40	CIAB	
Cc1ccc2c(C(=O)[C@@H](C)N3CCCC[C@@H]3C)c(C)[nH]c2c1	5563025	RDMLYOKFAHPRQE-DZGCQCFKSA-N	298.430	4.230	0	40	CIAB	
O=C(Nc1ccccc1)c1cc2c(s1)CCCCC2	6338523	FHYWBKGIFCLZSB-UHFFFAOYSA-N	271.385	4.269	0	40	CIAB	
Cc1ccc(F)c(NC(=O)Cn2c(C)cc3ccccc32)c1	6965048	GNPWWFINYIKWHP-UHFFFAOYSA-N	296.345	4.036	0	40	CIAB	
Cc1cc2nc(Oc3cccc(F)c3)c3ccccc3n2n1	7737806	NRQXLKPZYQTIDV-UHFFFAOYSA-N	293.301	4.122	0	40	CIAB	
Cc1cccc(/C=C/C(=O)N2CCC[C@H]2c2ccccc2)c1	9957025	OYINNZDTKPPDPA-HYSAVQALSA-N	291.394	4.372	0	40	CIAB	
Cc1ccc(C)c2sc(NC(=O)C3CCCC3)nc12	12892378	VPJFEUVNZHITKA-UHFFFAOYSA-N	274.389	4.042	0	40	CIAB	
CC[C@H](C)c1ccc(NC(=O)N2CCC(C)CC2)cc1	13325356	NQLCLKUJONXDFY-AWEZNQCLSA-N	274.408	4.464	0	40	CIAB	
C[C@@H](NC(=O)NC(C)(C)C)c1ccc(Cl)cc1Cl	13329867	FUOPTHVTOBAUMB-MRVPVSSYSA-N	289.206	4.152	0	40	CIAB	
O=C(c1cc2sc3ccccc3c2s1)N1CCCC1	17356463	QSVAQQSVMIAMJA-UHFFFAOYSA-N	287.409	4.352	0	40	CIAB	
C[C@H]1CC(=O)N(CCC2CCCCC2)c2ccccc2N1	21793509	UVHMBZFFVUJQLT-AWEZNQCLSA-N	286.419	4.194	0	40	CIAB	
CCc1cccc(CC)c1NC(=O)c1cc(F)ccc1F	22567991	JXFCJOUZJHNFMT-UHFFFAOYSA-N	289.325	4.342	0	40	CIAB	
CCc1ccc([C@H](O)c2cccc(Br)c2)cc1	38841699	IMPAHAAQZMNZHW-HNNXBMFYSA-N	291.188	4.093	0	40	CIAB	
CCc1cccc(C)c1NC(=O)N(C)Cc1ccccc1	40095922	RHEHUURMGYSUFL-UHFFFAOYSA-N	282.387	4.221	0	40	CIAB	
O=C(O)[C@H](c1cccc(C(F)(F)F)c1)C1CCCCC1	41462518	YVUISDYLYWHTPG-ZDUSSCGKSA-N	286.293	4.454	0	40	CIAB	
CCc1cc(N)cc(C)c1NC(=O)c1ccc(C)c(C)c1	45889138	UHHANMDWXGKRGX-UHFFFAOYSA-N	282.387	4.009	0	40	CIAB	
Fc1ccc(OCc2cccc(Br)c2)cc1F	70137908	LXVVJJRRMAJDKT-UHFFFAOYSA-N	299.114	4.306	0	40	CIAB	
Cc1ccc(Cl)cc1OC(Cl)(Cl)Cl	95215476	QSJUJJFBDMUWHA-UHFFFAOYSA-N	259.947	4.355	0	40	CIAB	
CC(=O)c1cccc(Oc2ncccc2C(F)(F)F)c1	95215824	TXPVDINVIDQNIA-UHFFFAOYSA-N	281.233	4.095	0	40	CIAB	
CC(C)(C)Oc1ccc(C(=O)C(F)(F)C(F)(F)F)cc1	95916125	NPRXAZFRODQAAP-UHFFFAOYSA-N	296.235	4.244	0	40	CIAB	
CNCCC[C@@H]1c2ccccc2C=C(O)c2ccccc21	100071521	JJHKAPUZDMTRJA-MRXNPFEDSA-N	279.383	4.188	0	40	CIAB	in-vitro
Cc1noc2c1[C@H](CC(C)C)C1=C(O)CCCC1=N2	102037181	FKXKUJQTRPEZCV-JTQLQIEISA-N	260.337	4.195	0	40	CIAB	
Cc1cc(N)c(NCCCc2ccccc2)cc1Cl	166549100	FIDGOPDEPMZAKU-UHFFFAOYSA-N	274.795	4.275	0	40	CIAB	
CC(C)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1	167791930	YIAJWTWHDZSOSY-UHFFFAOYSA-N	299.258	4.265	0	40	CIAB	
Cc1cccc(C(=O)COCc2ccccc2)c1Cl	309944097	CMEYOYHJRPXGJC-UHFFFAOYSA-N	274.747	4.048	0	40	CIAB	
Cc1cc(-c2ccccc2)nc2oc3c(Cl)ncnc3c12	1016621	ORPDCYSEPFZOJW-UHFFFAOYSA-N	295.729	4.400	0	40	CIAB	
Cc1ccc(SCc2nc3ccccc3[nH]2)cc1	1397553	SDRFZJATLRBKSA-UHFFFAOYSA-N	254.358	4.164	0	40	CIAB	
CN(C)CC[C@@]12CCCC[C@H]1CCc1ccccc12	2022087	OUYMNJSATUVSSG-WMZOPIPTSA-N	257.421	4.013	0	40	CIAB	
Cc1nc(NCc2ccco2)c2c3c(sc2n1)CCCC3	4006253	ADRXSAXNTQIQJG-UHFFFAOYSA-N	299.399	4.084	0	40	CIAB	
Cc1n[nH]c(C)c1CCCCCCOc1ccccc1	4568320	TZKAIUXUKLNJEB-UHFFFAOYSA-N	272.392	4.208	0	40	CIAB	
CCCN1C(=O)S/C(=C/c2cccc3ccccc23)C1=O	6323983	DYYLTUFWEBQIJB-RVDMUPIBSA-N	297.379	4.286	0	40	CIAB	
O=C(NCc1ccccc1F)c1ccc(Cl)c(Cl)c1	6981733	WLCKWZXJRXUQRQ-UHFFFAOYSA-N	298.144	4.063	0	40	CIAB	
Cc1ccc(-c2cc(COC(=O)c3cccs3)no2)cc1	12236681	MCPOIAPNOBPUBR-UHFFFAOYSA-N	299.351	4.069	0	40	CIAB	
CC(C)NC(=O)CSC(c1ccccc1)c1ccccc1	17300016	OZFVKRJSQWBCHD-UHFFFAOYSA-N	299.439	4.034	0	40	CIAB	
COc1cc(NC/C(C)=C/c2ccccc2)cc(OC)c1	23282579	YURUUOIMYVSCKQ-NTEUORMPSA-N	283.371	4.219	0	40	CIAB	
Clc1ccccc1CNc1nc2ccccc2o1	26030281	CNVFBMWLFRRLOS-UHFFFAOYSA-N	258.708	4.093	0	40	CIAB	
Cc1ccc2c(C)c(C(=O)Nc3ccccc3)oc2c1	27794373	PABZWBPQPNSOKZ-UHFFFAOYSA-N	265.312	4.302	0	40	CIAB	
c1cc(Cn2ccnc2)cc(NC2CCCCCCC2)c1	37123566	XROIVBWGIRGEQY-UHFFFAOYSA-N	283.419	4.456	0	40	CIAB	
Cc1ccc(C(=O)Cc2ccccc2Br)cc1	37531884	PRKMEKBNZGFFJV-UHFFFAOYSA-N	289.172	4.183	0	40	CIAB	
CCc1ccc([C@H](O)c2cccc3ccccc23)cc1	40254870	RMBWTTLKUNLBFP-IBGZPJMESA-N	262.352	4.484	0	40	CIAB	
CCCN(CCC)C1=CC(=[N+]2CCCCC2)CC(C)(C)C1	43278307	POGUETQKMGLOPZ-UHFFFAOYSA-N	291.503	4.450	0	40	CIAB	
O=C(O)/C=C/c1ccccc1-c1ccc(Cl)cc1	44214578	LYCMMLWDSBVQME-JXMROGBWSA-N	258.704	4.105	0	40	CIAB	
CCCCN1CCCC[C@@H]1c1ccc(NCCC)nc1	72213218	XTSWGBZRUUDSBB-MRXNPFEDSA-N	275.440	4.231	0	40	CIAB	
CC[C@H](O)c1ccc(SCc2ccccc2)nc1C	72224492	AONCJBZCFHKKLN-HNNXBMFYSA-N	273.401	4.126	0	40	CIAB	
Cc1cc(-c2ccc(Cl)cc2)c(Br)c(N)n1	96511239	FKZJZUSPKVMNHK-UHFFFAOYSA-N	297.583	4.055	0	40	CIAB	
CC(C)(C)c1nc(CNCCCc2ccccc2)cs1	97491764	NHFNAPRWCUYCSB-UHFFFAOYSA-N	288.460	4.163	0	40	CIAB	
c1ccc(C23c4ccccc4C2c2ccccc23)cc1	104204920	GYHNCUXBFPVHGB-UHFFFAOYSA-N	254.332	4.480	0	40	CIAB	
CCCOC(=O)c1ccc(N[C@@H](C)c2ccccc2)c(N)c1	225412662	OSOGDBOGVMQWBA-ZDUSSCGKSA-N	298.386	4.009	0	40	CIAB	
COc1ccc([C@@H](O)c2ccc(-c3ccccc3)cc2)cc1	226291273	MEMTYYNVJKIDTH-FQEVSTJZSA-N	290.362	4.444	0	40	CIAB	
Cc1cc(OC2CCCC2)cc(C)c1Br	235897924	RYTQAMZXTYSBAN-UHFFFAOYSA-N	269.182	4.387	0	40	CIAB	
C[C@@H]1[C@@H](NC(=O)c2ccc3ccccc3c2)CCC[C@H]1C	245228075	BKERWSVYVPWUJV-GLJUWKHASA-N	281.399	4.394	0	40	CIAB	
CCOP(=O)(OCC)O[C@@H](c1ccccc1)C(F)F	306145996	YSIMEVPYTGJSOM-NSHDSACASA-N	294.234	4.191	0	40	CIAB	
COc1cc(C(=O)C2CCCCC2)ccc1Br	575362318	UHGSZFFQQYQCIH-UHFFFAOYSA-N	297.192	4.221	0	40	CIAB	
Cc1ccc(C)c(NC(=O)[C@@H](C)Oc2ccccc2C)c1	364746	ORTWZCGHWTWZJM-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
C[C@@H](CCc1ccco1)NC(=O)Nc1ccc(Cl)cc1	500762	NQQRTVHEVDGFMZ-NSHDSACASA-N	292.766	4.076	0	40	CIAB	
O=C(/C=C/c1ccco1)Nc1cccc2ccccc12	575136	ZLGBUOWMHWZOQV-ZHACJKMWSA-N	263.296	4.085	0	40	CIAB	
O[C@@H](CCNCc1ccccc1)c1ccc2ccccc2c1	1602614	OADCVBKJWZYKEE-FQEVSTJZSA-N	291.394	4.053	0	40	CIAB	
C[C@@H](NC(=O)CCc1ccc(Cl)cc1)c1ccccc1	2020436	VRWRXGZTVHDKBB-CYBMUJFWSA-N	287.790	4.150	0	40	CIAB	
CC1=C[C@@H](C)[C@@](C)([C@@H]2O[C@@H](C)CC(C)(C)O2)CC1	2090837	SCSBONVORAHFCA-CTASWTNQSA-N	252.398	4.299	0	40	CIAB	
CC(C)N(Cc1ccccc1)C(=O)c1ccccc1Cl	2498274	ZNMYNGJECVXOIL-UHFFFAOYSA-N	287.790	4.391	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2	4551000	XOFZUDKYCSEZHT-UHFFFAOYSA-N	289.806	4.495	0	40	CIAB	
CC[C@H](Oc1ccccc1)c1nc2ccccc2n1C	4908427	IUZXWXSJLIYAMJ-INIZCTEOSA-N	266.344	4.103	0	40	CIAB	
OC1(c2ccc(F)cc2)c2ccccc2-c2ccccc21	5081017	BHDDUNNHVUDQBW-UHFFFAOYSA-N	276.310	4.090	0	40	CIAB	
CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	5456553	FFEVKXLPMLRRPP-UHFFFAOYSA-N	265.662	4.097	0	40	CIAB	
COc1ccccc1C(=O)Nc1cccc(Cl)c1Cl	5515039	IXRUVCIZTIMZIA-UHFFFAOYSA-N	296.153	4.254	0	40	CIAB	
Cc1ccc(-c2nc3sc4c(c3c(=O)o2)CCCC4)cc1	5617954	ONTBTWUPZVJRFB-UHFFFAOYSA-N	297.379	4.104	0	40	CIAB	
CCCC[C@H](CC)CNC(=S)Nc1ccc(F)cc1	6264619	QICRDEKDZRTHEG-LBPRGKRZSA-N	282.428	4.329	0	40	CIAB	
O=C(OC/C=C/c1ccccc1)c1c[nH]c2ccccc12	7509276	XRKGLNBDHUAUCH-RMKNXTFCSA-N	277.323	4.038	0	40	CIAB	
CC[C@@H](C)Oc1cccc(NC(=O)OC(C)(C)C)c1	9270056	VPHNBZZXFSNNGP-LLVKDONJSA-N	265.353	4.211	0	40	CIAB	
Cc1ccc(S[C@H](C(=O)O)c2ccccc2)c(C)c1	11948933	UDDBXTSRNQGANI-HNNXBMFYSA-N	272.369	4.221	0	40	CIAB	
Cc1ccc([C@@H](NC(=O)c2cc(C)oc2C)C2CC2)cc1	12754392	PXJMQHDDWCRKSV-QGZVFWFLSA-N	283.371	4.086	0	40	CIAB	
CC[C@@H](C)NC(=O)c1ccccc1CCc1ccccc1	12857847	URXNLDDTGZTNKI-OAHLLOKOSA-N	281.399	4.000	0	40	CIAB	
COc1ccc(C)cc1NC(=O)NC1CCCCCCC1	15934151	AMMBYBVLFCBIAR-UHFFFAOYSA-N	290.407	4.238	0	40	CIAB	
CCOc1ccccc1NC(=O)Nc1ccc(C)c(C)c1	17009308	NHFDHZIRLCXCRL-UHFFFAOYSA-N	284.359	4.346	0	40	CIAB	
CCNCc1ccc(-c2cccc(C(F)(F)F)c2)o1	20158594	RFXTULCNRICWKZ-UHFFFAOYSA-N	269.266	4.075	0	40	CIAB	
Cc1ccc([C@H](C)N[C@H](C)CCc2ccco2)cc1	21797750	SOZJHSAGRRZPDQ-CABCVRRESA-N	257.377	4.260	0	40	CIAB	
CC(C)n1nccc1NC(=O)c1cc(Cl)ccc1Cl	22289556	PSUDSXWJHGQMDB-UHFFFAOYSA-N	298.173	4.023	0	40	CIAB	
CC[C@@H](NC(=O)[C@@H](C)Oc1ccccc1)c1ccc(C)cc1	26208167	NXXUUANGMXIBPG-CRAIPNDOSA-N	297.398	4.030	0	40	CIAB	
O=C(O)c1ccccc1Nc1ccc(OC(F)(F)F)cc1	26897661	YZBGUDOBFPDWKS-UHFFFAOYSA-N	297.232	4.027	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=O)CN1CCCC[C@H]1C	36447631	OBVNVHPGQBFZSE-LSDHHAIUSA-N	288.435	4.013	0	40	CIAB	
CCC[C@H](C)NC(=O)Nc1ccc(Br)cc1C	40023781	OVDNKQSXMKDQSH-JTQLQIEISA-N	299.212	4.068	0	40	CIAB	
CC(C)Oc1cccc([C@H](C)NC(=O)[C@H]2CC=CCC2)c1	40107189	KPHSMVZFKQADPV-GJZGRUSLSA-N	287.403	4.007	0	40	CIAB	
Clc1ccc(CSc2ccc(Cl)nn2)cc1	40478766	WFIDMJVSBXDLQM-UHFFFAOYSA-N	271.172	4.076	0	40	CIAB	
Cc1cccc(CCC(=O)c2cc(C)cc(C)c2)c1	43211974	WMCYEAIJMKHYPC-UHFFFAOYSA-N	252.357	4.427	0	40	CIAB	
Cc1cc(C(=O)c2ccccc2)cnc1N1CCCCCC1	72222483	ADODVKYIIVKAHB-UHFFFAOYSA-N	294.398	4.001	0	40	CIAB	
COC(=O)c1ccc(OCc2ccc(C)cc2)c(Cl)c1	216812897	APBNKJIDJOWAAH-UHFFFAOYSA-N	290.746	4.014	0	40	CIAB	
O=C(Nc1ccc2ccccc2c1)c1ccc2cnncc2c1	408976544	FZPOTNMIQYODOZ-UHFFFAOYSA-N	299.333	4.035	0	40	CIAB	
CCOC(=O)c1cccc(C(=O)[C@@H](CC)c2ccccc2)c1	575362126	FSVAMOZOKDNCJS-KRWDZBQOSA-N	296.366	4.240	0	40	CIAB	
CC(C)c1ccc(-c2csc3ncn4cnnc4c23)cc1	87462	XFBGTUBMHUWLLG-UHFFFAOYSA-N	294.383	4.129	0	40	CIAB	
Cc1ccc(O)c2c1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12	517831	KMBPNGRHBLMCOV-GPINWOSQSA-N	284.399	4.126	0	40	CIAB	biogenic
Cc1cc(Cl)c2cccc(OC(F)(F)F)c2n1	2386324	QQAQYFCPCZWTAO-UHFFFAOYSA-N	261.630	4.095	0	40	CIAB	
CC(=O)N(CC[C@@H](c1ccco1)C(C)C)Cc1ccco1	2439407	RENXDBQIYASEAE-MRXNPFEDSA-N	289.375	4.051	0	40	CIAB	
CCc1sc(NC(=O)CC(C)C)nc1-c1ccccc1	4715521	KZXVJLACFLASCJ-UHFFFAOYSA-N	288.416	4.357	0	40	CIAB	
Cc1ccc(S[C@@H](C)C(=O)NCc2ccccc2C)cc1	8306021	BSJYSTRZISVQND-HNNXBMFYSA-N	299.439	4.100	0	40	CIAB	
Cc1cccc(CC(=O)Nc2ccc(C)c(Cl)c2)c1	8382890	HTYBDOUFNOWRCM-UHFFFAOYSA-N	273.763	4.138	0	40	CIAB	
CC[C@H](NC(=S)Nc1ccc(C)cc1)c1ccccc1	13931513	VAFXQSVDTLXRBD-INIZCTEOSA-N	284.428	4.433	0	40	CIAB	
Cc1cc(-c2csc(-c3ccsc3)n2)c(C)n1C	14201699	ZARNPXJZBUVPQE-UHFFFAOYSA-N	274.414	4.494	0	40	CIAB	
CC[C@H](CNC(=O)Nc1ccc(C)cc1)c1ccccc1	18181929	PPGUNIFXXLTGTM-OAHLLOKOSA-N	282.387	4.310	0	40	CIAB	
C[C@@H]1CCCC[C@H]1NC(=O)Cc1ccc2ccccc2c1	18227744	PSZWXXGBUJOLMB-RDTXWAMCSA-N	281.399	4.077	0	40	CIAB	
Cc1nn(-c2ccccc2)c(N)c1-c1cccc(Cl)c1	22126325	HFGHCCVWXMNRHQ-UHFFFAOYSA-N	283.762	4.083	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)Cc2ccc(Cl)cc2)cc1	22510236	USLSHCAXNRFZLT-CYBMUJFWSA-N	287.790	4.068	0	40	CIAB	
C[C@@H](Sc1ccc(C(C)(C)C)cc1)C(=O)NC(C)(C)C	25722510	TZMRJFNRQGRLQI-GFCCVEGCSA-N	293.476	4.379	0	40	CIAB	
CC(C)Oc1ccc2ccccc2c1Br	37975820	YCMYHIJIIDASRU-UHFFFAOYSA-N	265.150	4.390	0	40	CIAB	
Cc1ccc(F)cc1NC(=S)Nc1cc(F)ccc1F	71761592	ZNSYIWCQBYRDBS-UHFFFAOYSA-N	296.317	4.221	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(C)c(C)c1)c1ccccc1C	225765860	ZYYMQCFGRBSJRH-GOSISDBHSA-N	281.399	4.493	0	40	CIAB	
C[C@H](N)[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C	249691160	LFSRKKRTSWCPDC-LKZKFWHWSA-N	299.458	4.212	0	40	CIAB	
O=C(c1ccc(OC(F)(F)C(F)F)cc1)C1CCCC1	575360915	LTKPIWIFTFPJPT-UHFFFAOYSA-N	290.256	4.296	0	40	CIAB	
CCCC(CCC)C(=O)c1cccc(C(=O)OCC)c1	575362090	AUWMSLDIJPMLTI-UHFFFAOYSA-N	276.376	4.262	0	40	CIAB	
Cc1c(C(=O)O)n(CCC(C)C)c2ccc(Cl)cc12	585267613	QORQCPIZOUOJIL-UHFFFAOYSA-N	279.767	4.347	0	40	CIAB	
Cc1nc(N[C@@H]2CCCc3ccccc32)cc(C(F)F)n1	1888875704	GVOGHDSOACBHQJ-CYBMUJFWSA-N	289.329	4.212	0	40	CIAB	
COCCCCCC(=O)Oc1cc(C)c(Cl)c(C)c1	2061000139	PEQACUPEYKJGCM-UHFFFAOYSA-N	284.783	4.069	0	40	CIAB	
Nc1ccc2nc(SCc3cccc(F)c3)sc2c1	184012	ASFIAMZEHFOCEQ-UHFFFAOYSA-N	290.388	4.310	0	40	CIAB	
CCCC[C@H](CC)OC(=O)c1ccccc1Cl	1586570	OVUIQHGCWHZTOU-NSHDSACASA-N	254.757	4.466	0	40	CIAB	
O=C(c1ccccn1)N(C1CCCCC1)C1CCCCC1	1621089	MDSMEAQHTOSCKA-UHFFFAOYSA-N	286.419	4.189	0	40	CIAB	
COc1ccc2cc(C3=CCC[C@]3(C)C(=O)O)ccc2c1	1691185	WWXNQHOSLAYQII-SFHVURJKSA-N	282.339	4.117	0	40	CIAB	
CCC(CC)C(=O)NC(c1ccccc1)c1ccccc1	4723568	BQUPKMSRJKIJER-UHFFFAOYSA-N	281.399	4.328	0	40	CIAB	
Cc1ccc(-c2nc(Cl)nc3ccccc23)cc1	4749612	XKBDPCKDSHRUDX-UHFFFAOYSA-N	254.720	4.259	0	40	CIAB	
COc1ccc2c(c1)Cc1c-2nc2ccccc2c1Cl	5052835	YSIFLDNCOBIZKT-UHFFFAOYSA-N	281.742	4.468	0	40	CIAB	
O=C(Nc1ccc(F)c(F)c1)c1ccc2ccccc2c1	5679832	DYDSIDFGGFATAA-UHFFFAOYSA-N	283.277	4.370	0	40	CIAB	
COc1ccccc1-c1csc(-c2ccc(O)cc2)n1	8297573	YEJZAHUGHUWCID-UHFFFAOYSA-N	283.352	4.191	0	40	CIAB	
O=C(NCCC1CCCCCC1)c1ccccc1Cl	10542439	MGXFCEJWTWKYSQ-UHFFFAOYSA-N	279.811	4.430	0	40	CIAB	
Cc1ccc2[nH]cc([C@@H](CN)c3ccc(Cl)cc3)c2c1	11919675	CJALMJLKHPTRRT-HNNXBMFYSA-N	284.790	4.220	0	40	CIAB	
CSc1nc(C)cc(Nc2ccc(Cl)cc2C)n1	12016497	DATLOQQJFLVHHQ-UHFFFAOYSA-N	279.796	4.212	0	40	CIAB	
O=Cc1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1	12336306	SKCGIXLICWIBOR-UHFFFAOYSA-N	285.652	4.233	0	40	CIAB	
Cc1oc(-c2ccccc2)nc1C(=O)Nc1cccc(F)c1	12601479	MEOOWDFIZWGEBI-UHFFFAOYSA-N	296.301	4.041	0	40	CIAB	
CCOC(=O)/C=C(C)\C=C\[C@@H]1C(C)=CCCC1(C)C	17023629	BQPUJVCOJQFLBQ-UMWLBDJUSA-N	262.393	4.435	0	40	CIAB	
O=C(CCC1CCCCC1)Nc1cc(F)ccc1F	19075220	MSLBOLACRSHDSL-UHFFFAOYSA-N	267.319	4.264	0	40	CIAB	
Cc1ccccc1[C@H](NC(=O)c1ccco1)c1ccccc1	20455934	FYJPWPLJQNDRRO-GOSISDBHSA-N	291.350	4.107	0	40	CIAB	
Cc1ccccc1CNC(=S)Nc1ccc(Cl)cc1	23105677	QMLGXUDBGLCZIR-UHFFFAOYSA-N	290.819	4.135	0	40	CIAB	
CC(C)c1ccc(CNc2ccc3[nH]ncc3c2)cc1	23282503	LCAWLDLWIRTEFI-UHFFFAOYSA-N	265.360	4.298	0	40	CIAB	
C/C=C/C=C/C(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1	30477913	SHEUBJRKWOSHNG-KXGOJYIESA-N	283.293	4.015	0	40	CIAB	
COc1ccc(CC(=O)c2ccc(C(C)C)cc2)cc1	37869062	JLHCOPCNKIWULO-UHFFFAOYSA-N	268.356	4.244	0	40	CIAB	
O=C(c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F	43505015	JIOAQAPBLPSVNH-UHFFFAOYSA-N	268.209	4.238	0	40	CIAB	
Cc1cc(N)cc(C)c1NC(=O)c1ccc(C(C)(C)C)cc1	45888528	RLLJYEBGAZLADI-UHFFFAOYSA-N	296.414	4.435	0	40	CIAB	
COc1cc2nc(C)c(C(C)C)c(Cl)c2cc1OC	61688963	VQQPIOJATGDQTM-UHFFFAOYSA-N	279.767	4.337	0	40	CIAB	
Cc1nc(Cl)ccc1[C@H]1CCCN1C(=O)OC(C)(C)C	72217898	VNNNTSJLCBMESR-GFCCVEGCSA-N	296.798	4.115	0	40	CIAB	
C[C@@]12CC3CC(C(=O)Nc4ccncc4)(C1)C[C@@](C)(C3)C2	100799701	JURAZVLNNWTZIG-KHCOKFHASA-N	284.403	4.017	0	40	CIAB	
CCCC[C@H](CC)C(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2	102256439	NEZMPHILKONUTC-NPJQDHAYSA-N	265.441	4.144	0	40	CIAB	
ClC1(c2ccc(Br)cc2)[C@@H]2C=C[C@@H]1CC2	104127312	MZKPEXHKEHQBHZ-NXEZZACHSA-N	283.596	4.479	0	40	CIAB	
Brc1ccc([C@@H]2C[C@H]2CN2CCCCC2)cc1	217799637	YOAAWXGZILTNEY-ZFWWWQNUSA-N	294.236	4.039	0	40	CIAB	
Brc1ccc2[nH]c3c(c2c1)CCCCC3	32900	UMNCLVIQKRHZQJ-UHFFFAOYSA-N	264.166	4.199	0	40	CIAB	
CC(C)(C)c1cc(OC(=O)c2cccc(F)c2)ccc1O	365024	IDZGTQLWVPVZLY-UHFFFAOYSA-N	288.318	4.048	0	40	CIAB	
Clc1nnc(-c2ccc3c(c2)CCC3)c2ccccc12	1399538	PWHZEWGGRKCKOS-UHFFFAOYSA-N	280.758	4.439	0	40	CIAB	
O=C(Nc1ccc2c(c1)CCC2)c1ccc2ncsc2c1	2630784	JTHGQXXZFZEYSS-UHFFFAOYSA-N	294.379	4.037	0	40	CIAB	
Cc1cc2ccccn2c1C(=O)c1ccc(Cl)cc1	3193701	XWSTXMJMXOVOBY-UHFFFAOYSA-N	269.731	4.132	0	40	CIAB	
Cc1cc(C(=O)c2ccc(Br)cc2)ccc1F	4241768	HKVAPOPRAJIWKO-UHFFFAOYSA-N	293.135	4.128	0	40	CIAB	
Cc1cccc(NC(=O)c2cc3sccc3n2C)c1C	4971077	QMRQMVXIXDWWFU-UHFFFAOYSA-N	284.384	4.109	0	40	CIAB	
Cc1[nH]c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2c1C	6661197	GHRBIYKYUDHLIS-AWEZNQCLSA-N	292.382	4.276	0	40	CIAB	
C[C@@H]1Cc2ccccc2N1Cc1coc(-c2cccs2)n1	7114866	ZRFVVOLOJLODFK-GFCCVEGCSA-N	296.395	4.354	0	40	CIAB	
CCCNCc1ccc(OCc2ccccc2Cl)cc1	7262379	MWYSPOSBIRGUGE-UHFFFAOYSA-N	289.806	4.419	0	40	CIAB	
CC1CCC(NC(=O)c2cccc(Cl)c2Cl)CC1	7978700	RYNUDZQYSQAGCQ-UHFFFAOYSA-N	286.202	4.302	0	40	CIAB	
COc1ccccc1[C@@H]1OC[C@H]2[C@@H](C)C=C(C)[C@@H]1[C@@H]2C	12655604	XMUHTPXBJSSVBI-CKGRAWMQSA-N	272.388	4.231	0	40	CIAB	
CCCCc1ccc(NC(=O)c2ccc[nH]c2=S)cc1	12756051	XOVCTDNPEDCOBH-UHFFFAOYSA-N	286.400	4.339	0	40	CIAB	
Oc1cc(O)c(-c2ccc(Cl)cc2Cl)c(Cl)n1	13395457	IVBIURIHNDRNSC-UHFFFAOYSA-N	290.533	4.120	0	40	CIAB	
Cc1ccc(O[C@@H](C)c2nc3ccc(F)cc3[nH]2)cc1C	16903972	VMQZWLRKEUHFMA-LBPRGKRZSA-N	284.334	4.459	0	40	CIAB	
COc1ccc(/C=C/c2ccnc3ccccc23)c(OC)c1	17003128	JWVFZPJNCCZECZ-BQYQJAHWSA-N	291.350	4.422	0	40	CIAB	
O=C(NC1CC1)c1cccc(NC2CCCCCCC2)c1	21817563	QDHMNUCCNLIMQU-UHFFFAOYSA-N	286.419	4.104	0	40	CIAB	
Clc1ccc(Cc2nc3cc(Cl)ccc3[nH]2)cc1	34236290	ZHEWVEUZEXJQTG-UHFFFAOYSA-N	277.154	4.461	0	40	CIAB	
CCOc1ccc(-c2ccc(OC(F)(F)F)cc2)cn1	34295624	JECSQCAFYAMOSM-UHFFFAOYSA-N	283.249	4.046	0	40	CIAB	
CC[C@@H](NCc1c(C)noc1C)c1cccc(Cl)c1	36921528	GTDPUPGIZBTMGQ-OAHLLOKOSA-N	278.783	4.186	0	40	CIAB	
CC(C)(C)[C@@H](NC(=O)c1ccccc1)c1ccccc1	40088003	SROANNZEURJKTD-INIZCTEOSA-N	267.372	4.204	0	40	CIAB	
CC1(C)O[C@@H]2c3ccccc3O[C@@]3(C)CC[C@@H]1C[C@@H]23	43735909	YTVCRPDMRTXKHT-GKKDWNQVSA-N	258.361	4.104	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)/C=C/c2ccc(F)cc2)cc1C	59351154	SUZPIUAUTYQTFT-XKOZXHHJSA-N	297.373	4.333	0	40	CIAB	
CC(=O)c1cccc(NC(=O)Nc2cccc3[nH]ccc23)c1	65547599	CRRLAUAYJPRZNW-UHFFFAOYSA-N	293.326	4.015	0	40	CIAB	
CCSc1ncccc1[C@H]1CCCCN1CC(C)C	72217204	KEXXQNNDVKZTPS-OAHLLOKOSA-N	278.465	4.377	0	40	CIAB	
c1ccc(CN(Cc2ccncc2)Cc2cccs2)cc1	72398369	JCYAQFWRTSMZBQ-UHFFFAOYSA-N	294.423	4.346	0	40	CIAB	
Cc1ccc(C=O)c(OCc2ccc(Cl)cc2)c1C	95095136	QWJLVBKCXOEOSR-UHFFFAOYSA-N	274.747	4.348	0	40	CIAB	
FC(F)(Cl)Oc1cccc(Br)c1Cl	95215414	QSQDMSUHKSDGCO-UHFFFAOYSA-N	291.906	4.270	0	40	CIAB	
CCCC[C@@H](CC)CN[C@@H](C)c1cccc(CO)c1	95444340	QXTHAJILGMYHSN-LSDHHAIUSA-N	263.425	4.046	0	40	CIAB	
CCn1c([C@@H](C)N[C@H](C)CC(C)C)nc2ccccc21	97032879	CBZUYFSFRXBGGE-ZIAGYGMSSA-N	273.424	4.141	0	40	CIAB	
CC(C)(C)c1nc(Cl)c2oc3ccccc3c2n1	217686110	YQDWOEGDVKSTEV-UHFFFAOYSA-N	260.724	4.327	0	40	CIAB	
Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N[C@@H](C)C(C)C)c1	225231394	TWSYKXQMZVCIAB-GJZGRUSLSA-N	291.435	4.046	0	40	CIAB	
Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N[C@H](C)C(C)C)c1	225231467	TWSYKXQMZVCIAB-CABCVRRESA-N	291.435	4.046	0	40	CIAB	
C[C@]12CCCC[C@H]1CC(=O)[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12	253595808	JBPKEBAGOTVAFP-ZRYOEQAYSA-N	288.431	4.167	0	40	CIAB	
C[C@@H](CC(=O)c1cccc(N(C)C)c1)CC(C)(C)C	575358132	DKDYPUMHLOVQDC-ZDUSSCGKSA-N	261.409	4.398	0	40	CIAB	
CC[C@H](C(=O)c1cc(F)cc(F)c1OC)c1ccccc1	575358330	RWJMGJPGOZFAPM-ZDUSSCGKSA-N	290.309	4.350	0	40	CIAB	
CCc1ccc2[nH]c(C3CC3)c(C(C)C)c(=O)c2c1	685938412	LVGOHFVGNYHSHY-UHFFFAOYSA-N	255.361	4.091	0	40	CIAB	
O=C(c1ccc(F)cc1)N1[C@H]2CC[C@H]1CC(=C1CCC1)C2	1775972580	LPFINMBYVKGKRV-IRXDYDNUSA-N	285.362	4.073	0	40	CIAB	
O=C1Nc2ccccc2S/C1=C\c1ccc(Cl)cc1	71395	RSOFQMQXFIUPRQ-ZROIWOOFSA-N	287.771	4.425	0	40	CIAB	
Cc1ccc(C(=O)Nc2nc3c(C)cccc3s2)cc1C	362781	UNAUXTVHPAOICB-UHFFFAOYSA-N	296.395	4.474	0	40	CIAB	
Cc1ccc2c(C(=O)CSc3ccccc3)c[nH]c2c1	497757	QBGURBIEHHEHBH-UHFFFAOYSA-N	281.380	4.451	0	40	CIAB	
O=C(OCc1c(Cl)cccc1Cl)c1cccs1	515268	OIUVMOWBUGYYNE-UHFFFAOYSA-N	287.167	4.412	0	40	CIAB	
Cc1ccc(O[C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1	1002010	MEYPEQIAFAGYMS-GFCCVEGCSA-N	289.762	4.054	0	40	CIAB	
COc1ccc(OC)c(NC(=O)c2ccc(C(C)C)cc2)c1	1284128	FRFQQQAGXCNSRK-UHFFFAOYSA-N	299.370	4.080	0	40	CIAB	
CNCC/C=C1/c2ccccc2CSc2ccccc21	2040294	FTELXJYVTOFJAI-YBEGLDIGSA-N	281.424	4.334	0	40	CIAB	in-vitro
Cc1ccc(C)c(NC(=O)/C=C/c2cccc(F)c2)c1	3478992	WUJXTEQUJTUKRS-CMDGGOBGSA-N	269.319	4.094	0	40	CIAB	
Fc1cccc2sc(NCc3ccccc3)nc12	4137689	KLWLVMAXCMSZCH-UHFFFAOYSA-N	258.321	4.048	0	40	CIAB	
CCCCOc1ccc(C(=O)Nc2ccc(OC)cc2)cc1	4550636	FRJGUVUNAFQNPG-UHFFFAOYSA-N	299.370	4.126	0	40	CIAB	
C[C@H]1CCC[C@H](NC(=O)CCC2CCCCC2)[C@@H]1C	4650992	TVAJUCUJHZJYQE-LZWOXQAQSA-N	265.441	4.288	0	40	CIAB	
CCCOc1ccc(C(=O)Nc2c(C)cccc2C)cc1	4906806	LSGNHDPVSWGNDO-UHFFFAOYSA-N	283.371	4.345	0	40	CIAB	
CC(C)[C@H]1O[C@@H](/C=C/c2ccccc2)OCC1(C)C	12671440	XFPWGDOQIRBMFK-ZBYDSPNZSA-N	260.377	4.124	0	40	CIAB	in-vitro
Cc1ccc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)cc1	13710186	ZBWOWVYXEOYDBI-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
CCOC(=O)CSC(c1ccccc1)c1ccccc1	22058198	USHWCUHXXAVVLF-UHFFFAOYSA-N	286.396	4.072	0	40	CIAB	in-vitro
CC(C)[C@H](NC(=O)c1ccc2cc[nH]c2c1)c1cccs1	33230478	CMWGKNZNCYRCDS-INIZCTEOSA-N	298.411	4.357	0	40	CIAB	
Cc1c(Br)[nH]c2cc(Br)ccc12	34091758	SYZOAHFODDANKJ-UHFFFAOYSA-N	288.970	4.001	0	40	CIAB	
CC(C)CSCC(=O)c1cccc(Br)c1	35183332	LRDYKRVDEHEPGU-UHFFFAOYSA-N	287.222	4.021	0	40	CIAB	
C[C@@H]1CCN(C(=O)c2cccs2)c2ccccc2S1	36619782	PVKBFNAOJVYDKC-LLVKDONJSA-N	289.425	4.279	0	40	CIAB	
Clc1ccc(OCC[C@H]2CCCCN2)c2ccccc12	42773354	XDQVRPXTDASMHO-CYBMUJFWSA-N	289.806	4.404	0	40	CIAB	
CCN(CC)C(=O)c1cc(Cl)c(Cl)c(Cl)c1	59842925	WTXMCQDHWXNSHU-UHFFFAOYSA-N	280.582	4.129	0	40	CIAB	
COCCCc1nc(-c2ccc(SC)cc2)cs1	63630231	NDJQMAPPLLLDIF-UHFFFAOYSA-N	279.430	4.111	0	40	CIAB	
CSc1ccccc1NC(=O)Cc1cccc(Cl)c1	67788546	JIDPRRCUNGOMID-UHFFFAOYSA-N	291.803	4.243	0	40	CIAB	
CCN(CC)c1cc(C)c(SC(C)(C)C)cn1	72223274	DKUDPVNYIRJMQL-UHFFFAOYSA-N	252.427	4.127	0	40	CIAB	
Fc1cc(F)cc([C@H]2COc3ccc(Cl)cc3N2)c1	96531202	ULLKYMNKLHJPCJ-CYBMUJFWSA-N	281.689	4.164	0	40	CIAB	
CCC[C@H]1CC[C@H](C(=O)Oc2ccc(OC)cc2)CC1	100021398	YOMOGIXKVWWEHG-OKILXGFUSA-N	276.376	4.207	0	40	CIAB	
Cc1ccccc1[C@@H](C)NC(=O)c1ccc2c(c1)CCCC2	225634411	QGFWQEBKCCOFEJ-OAHLLOKOSA-N	293.410	4.365	0	40	CIAB	
CCOc1ccccc1NC(=S)NC1(CC)CCCC1	225847937	AUSXWBZVOZQXJE-UHFFFAOYSA-N	292.448	4.095	0	40	CIAB	
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2[C@@H]3CC=CC[C@H]3CN21	248337406	PVBRJYQZDMXBMF-QJNYJZHLSA-N	278.399	4.052	0	40	CIAB	biogenic
Cc1ccc(C2=NN[C@H]([C@H](C)c3ccccc3)S2)cc1	409090209	LDIPPSBECSFNMA-CJNGLKHVSA-N	282.412	4.123	0	40	CIAB	
Cc1cc2ncn(Cc3ccccc3Cl)c2cc1C	268197	FZIGFUZSKCLLMK-UHFFFAOYSA-N	270.763	4.355	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccccc2-n2cccc2)c1	363109	PGEOLABJPNPNLA-UHFFFAOYSA-N	276.339	4.038	0	40	CIAB	
CCOc1ccccc1NC(=O)[C@H]1[C@H]2C=CCCCC[C@H]21	1013399	ZRVMNDIIRNBUOD-VBQJREDUSA-N	285.387	4.016	0	40	CIAB	
CC(=O)Nc1ccc(/C=C2\C=Cc3ccccc32)cc1	1627417	JOCHSLRZAFMTAV-FOWTUZBSSA-N	261.324	4.212	0	40	CIAB	
CCN(C(=O)CSC1CCCCC1)C1CCCCC1	3257940	SMPTYBQLKPQHQY-UHFFFAOYSA-N	283.481	4.234	0	40	CIAB	
Cc1sc2ncnc(N(C)Cc3cccs3)c2c1C	3459019	DLEKRKSWXMSNLB-UHFFFAOYSA-N	289.429	4.006	0	40	CIAB	
COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1	4758881	XFFZLECPCHQJIR-GFEQUFNTSA-N	288.431	4.204	0	40	CIAB	biogenic,in-vitro
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1	5355432	TTYVYRHNIVBWCB-FVQBIDKESA-N	260.377	4.304	0	40	CIAB	biogenic
Cc1ccc2nc(-c3cccc(Br)c3)[nH]c2c1	5818451	PTKUPPVNYXWCAE-UHFFFAOYSA-N	287.160	4.301	0	40	CIAB	
COc1ccc(CNCCC23CC4CC(CC(C4)C2)C3)cc1	6602996	UJNRPYPPVYDCOZ-UHFFFAOYSA-N	299.458	4.391	0	40	CIAB	
Cc1ccccc1NC(=O)CSCc1cccc(F)c1	7146229	RSMZAKPXDDUART-UHFFFAOYSA-N	289.375	4.006	0	40	CIAB	
Cc1cc(C)c(NC(=O)CNc2cccc(C)c2C)c(C)c1	7953698	ITLDSYBEVJEATH-UHFFFAOYSA-N	296.414	4.279	0	40	CIAB	
O=C(O)[C@@H](Sc1ccccc1Cl)c1ccccc1	11951923	QQJTUABAACBWNM-ZDUSSCGKSA-N	278.760	4.258	0	40	CIAB	
CCC[C@H](C)NC(=S)Nc1ccc(C(C)C)cc1	13821449	CSQOBACWSYNSOZ-LBPRGKRZSA-N	264.438	4.285	0	40	CIAB	
COc1ccc(C)cc1[C@H](C)NC(=O)c1ccc(C)cc1C	14247119	XRBBUFDSCIJNDR-HNNXBMFYSA-N	297.398	4.111	0	40	CIAB	
CCOc1cc2ccccc2cc1C(=O)Nc1ccccc1	16959309	MROFURHSRZBZOA-UHFFFAOYSA-N	291.350	4.491	0	40	CIAB	
Cc1ccc(NC(=O)n2nc(Cl)c3ccccc32)cc1	19074547	KHZNMGDNTAXWGX-UHFFFAOYSA-N	285.734	4.078	0	40	CIAB	
c1csc(CN2CCC[C@H](c3cc4cccnc4[nH]3)C2)c1	19346921	WADJAZXPXOXIES-AWEZNQCLSA-N	297.427	4.004	0	40	CIAB	
C=C1c2ccccc2NC(=O)N1c1cccc(C)c1	32831579	POHXHTSHROXWLP-UHFFFAOYSA-N	250.301	4.018	0	40	CIAB	
CC[C@H](C)SCC(=O)N[C@@H](C)c1ccccc1Cl	40024190	AJIBKNOTJUQZDT-QWRGUYRKSA-N	285.840	4.049	0	40	CIAB	
Cc1ccc2oc(-c3ccc(N)c(Cl)c3)nc2c1	45954123	OUPHCPSPEMTLHU-UHFFFAOYSA-N	258.708	4.039	0	40	CIAB	
Cc1ccc([C@H](C)N(C)C(=O)C=C2CCCCC2)s1	56092596	LNEJVJWPUFQDTE-ZDUSSCGKSA-N	277.433	4.466	0	40	CIAB	
c1cc(SC2CCCCC2)ncc1[C@H]1CCCCN1	72217254	UORKNNKYDGMTAE-OAHLLOKOSA-N	276.449	4.321	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)[C@@H](C)c1ccccc1	96319178	YKHYQUKCXLWENZ-NSHDSACASA-N	289.762	4.091	0	40	CIAB	
Cc1cc(NC(=O)c2cc(F)cc(F)c2)ccc1Cl	98072818	MVKXMNHPUXLCJJ-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
CCOc1ccc(Cc2nc3cc(C)ccc3o2)cc1	199745028	QYTSFJUBHNLNNY-UHFFFAOYSA-N	267.328	4.126	0	40	CIAB	
Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NCCC(C)C)c1	223205252	JHIYNDATWQBSTL-OAHLLOKOSA-N	291.435	4.048	0	40	CIAB	
Fc1cc(N[C@H]2CC[C@@H]2C2CCC2)ccc1-n1ccnc1	510675946	REXCELUYFJAZMR-ZBFHGGJFSA-N	285.366	4.002	0	40	CIAB	
CSCCC(=O)c1ccc(SC(F)(F)F)cc1	575360920	LZFXFPZXOBCZOU-UHFFFAOYSA-N	280.336	4.234	0	40	CIAB	
CC(C)c1ccc(CNC(=O)CCc2ccccc2)cc1	59938	JYYUOWDOLMFQHT-UHFFFAOYSA-N	281.399	4.059	0	40	CIAB	
Cc1cccc(NC(=S)Nc2ccccc2S)c1	162625	FRYOZNWQIDIWIF-UHFFFAOYSA-N	274.414	4.093	0	40	CIAB	
Fc1ccc(CSc2nc3ccccc3o2)cc1	480097	LOUSTADHSTVNNE-UHFFFAOYSA-N	259.305	4.259	0	40	CIAB	
CC(=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	500842	UJQUIYGYEMWYBS-UHFFFAOYSA-N	278.392	4.050	0	40	CIAB	
O=C(Nc1cccc(F)c1)c1ccc2ccccc2c1	787539	ZDWHTROEXNZNDM-UHFFFAOYSA-N	265.287	4.231	0	40	CIAB	
CCOC(=O)CCCCCCC(=O)c1ccc(C)cc1	2378887	DVLHMLDOQWULJT-UHFFFAOYSA-N	276.376	4.081	0	40	CIAB	
Cc1cccc(C(=O)Nc2ccc(Cl)cc2)c1C	3435770	YMMLEFMRPSEPOI-UHFFFAOYSA-N	259.736	4.209	0	40	CIAB	
Cc1cc(C)cc(NC(=O)Nc2c[nH]c3ccccc23)c1	5299973	OIFJSIBKCDDGGW-UHFFFAOYSA-N	279.343	4.429	0	40	CIAB	
Cc1cccc(NC(=O)[C@@H](C)Sc2ccccc2)c1	5873141	DSFGTCWQUUTSNC-CYBMUJFWSA-N	271.385	4.114	0	40	CIAB	
CC[C@@H](C)c1ccccc1NS(=O)(=O)c1cccs1	6348387	MRBPMJYMQNHWRB-LLVKDONJSA-N	295.429	4.062	0	40	CIAB	
S=C(Nc1ccc(Oc2ccccc2)cc1)N1CCCC1	6790286	FWIMJZCSJAXADK-UHFFFAOYSA-N	298.411	4.272	0	40	CIAB	
C1=C2[C@H]3CCCC[C@@H]3O[C@@H](CN3CCCCC3)[C@@H]2CCC1	12658117	ZLGSKKXUVINAIN-YRXWBPOGSA-N	289.463	4.156	0	40	CIAB	
Cc1cccc2cc(CNCc3ccco3)c(Cl)nc12	13471118	XQPFAHLRAMRATF-UHFFFAOYSA-N	286.762	4.079	0	40	CIAB	
CCOc1ccc(C(=O)NCCC2=CCCCC2)cc1C	13582213	RIWIAOUQNFSNRY-UHFFFAOYSA-N	287.403	4.014	0	40	CIAB	
Oc1cc(-c2ccncc2)c(-c2ccc3ccccc3c2)nn1	15885435	LKRYTMQZENBLST-UHFFFAOYSA-N	299.333	4.064	0	40	CIAB	
CCCc1ccc(OCC(=O)Nc2cccc(C)c2C)cc1	20436683	HIMXNVDQMYJQNS-UHFFFAOYSA-N	297.398	4.273	0	40	CIAB	
Cc1ccc(OCc2ccccc2F)c2c1[C@H](C)CC2=O	25822813	WGWSBRCNQARXRA-GFCCVEGCSA-N	284.330	4.403	0	40	CIAB	
c1ccc([C@@H]2CCN3CCc4c([nH]c5ccccc45)[C@H]23)cc1	28567673	XOMCRCUXIXQLCN-YWZLYKJASA-N	288.394	4.255	0	40	CIAB	
CCCCCC[C@@H](C)Nc1ccccc1C(=O)OC	36891335	QIJGXJLQNKTUQY-CYBMUJFWSA-N	263.381	4.244	0	40	CIAB	in-vitro
CC(C)Cc1[nH]nc(N)c1-c1ccc(Cl)c(Cl)c1	41458082	HOOKCWCKDGKPHR-UHFFFAOYSA-N	284.190	4.164	0	40	CIAB	
O=C(Nc1cccc(Cl)c1)N[C@H]1CCc2ccccc21	44845743	FOPYJOCSKFIVSX-HNNXBMFYSA-N	286.762	4.149	0	40	CIAB	
CC(C)CNc1ccc([C@@H]2CCCCN2C(C)C)cn1	72213334	QKEIIRWWIOOKPY-INIZCTEOSA-N	275.440	4.085	0	40	CIAB	
CCN1CCCC[C@@H]1c1cccnc1Nc1ccccc1	72214154	KQATWIICTQTCPO-QGZVFWFLSA-N	281.403	4.372	0	40	CIAB	
C[C@H]1C[C@H](C)CN(C(=O)c2cc(-c3ccco3)cs2)C1	72265265	QTYLEHAWTUVMQH-RYUDHWBXSA-N	289.400	4.126	0	40	CIAB	
C[C@H](c1ccco1)N(C)Cc1ccc2cc(F)ccc2n1	72397962	MXWZMQCNIRRMAR-GFCCVEGCSA-N	284.334	4.160	0	40	CIAB	
O[C@@H](c1ccsc1)c1cc(Cl)cc(Cl)c1	83448295	IPAGTUADRRGXIW-NSHDSACASA-N	259.157	4.137	0	40	CIAB	
CCc1ccccc1[C@@H](O)c1ccc(Br)cc1	89064960	JDQNOGVYOIRKDY-HNNXBMFYSA-N	291.188	4.093	0	40	CIAB	
CCCCCOc1cc(C(=O)C(F)(F)F)ccc1F	95732793	FOKNUWHLCKQTNJ-UHFFFAOYSA-N	278.245	4.140	0	40	CIAB	
Cc1nccc(NC(=O)CCC2CCCCC2)c1Cl	96003454	IDPDKFDCTFQFMD-UHFFFAOYSA-N	280.799	4.342	0	40	CIAB	
COc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)c(OC)c1	165427908	IJPGYFJXQUNGAM-GFCCVEGCSA-N	278.392	4.349	0	40	CIAB	
O=C(NCCC1=CCCCC1)c1ccc2c(c1)CCCC2	225627455	BFIPTKOCMNIUNV-UHFFFAOYSA-N	283.415	4.186	0	40	CIAB	
CCOc1cccc(NC(=O)c2cc(C)c(C)cc2C)c1	225645448	PDWQPOHYSPRVLK-UHFFFAOYSA-N	283.371	4.263	0	40	CIAB	
CC(C)Oc1ccc(NC(=O)c2cc3ccccc3o2)cc1	144437	PSPAWIWVOJWSTF-UHFFFAOYSA-N	295.338	4.472	0	40	CIAB	
CC[C@H](C)c1ccccc1NC(=S)NC(=O)CC(C)C	342196	PNLNBAQERGSUDQ-LBPRGKRZSA-N	292.448	4.059	0	40	CIAB	
COc1ccc2c3c(ccc2c1)[C@@H]1CCC(=O)[C@@]1(C)CC3	403850	LAFFTPKGTZPBMG-HKUYNNGSSA-N	280.367	4.247	0	40	CIAB	biogenic
Cc1cc(-c2nnc(-c3ccccc3)o2)c2ccccc2n1	421318	FFOAOGWHMHIZNM-UHFFFAOYSA-N	287.322	4.260	0	40	CIAB	
CSc1snnc1-c1ccc(Cl)c(Cl)c1	1388239	ATEWLOVEYFRFBV-UHFFFAOYSA-N	277.201	4.234	0	40	CIAB	
Clc1ccc(-c2nnc(Cl)cc2Cl)cc1	1529082	WYUZKRNSDCKUSM-UHFFFAOYSA-N	259.523	4.104	0	40	CIAB	
C1=CC[C@@H]([C@H](Cc2ccccc2)N2CCCCC2)CC1	1665307	JEKBYDQYZBCRGR-MOPGFXCFSA-N	269.432	4.440	0	40	CIAB	
Cc1cc(C)cc(C(=O)Nc2nc3ccc(C)cc3s2)c1	3189247	DQKKYXMEPLFWNZ-UHFFFAOYSA-N	296.395	4.474	0	40	CIAB	
Cc1nc(-c2ccccn2)sc1-c1ccccc1	3504129	XWZBMNLOUJKBTH-UHFFFAOYSA-N	252.342	4.181	0	40	CIAB	
CCCCC(=O)Nc1ccc2c(c1)Cc1ccccc1-2	4906770	JGKMSTDDFLUTAF-UHFFFAOYSA-N	265.356	4.387	0	40	CIAB	
CCC[C@@H](C)c1c(Cl)nc(Cl)nc1Cl	4921621	TWQMDUZDMLZWNR-RXMQYKEDSA-N	253.560	4.340	0	40	CIAB	
c1ccc(-c2cc3n(c2)CCc2cc4c(cc2-3)OCO4)cc1	5426848	XUENZNLBMMDHKL-UHFFFAOYSA-N	289.334	4.107	0	40	CIAB	
Cc1cc(C)cc(NC(=O)CSc2ccccc2C)c1	5682061	WXXQQJHIDFEIPW-UHFFFAOYSA-N	285.412	4.343	0	40	CIAB	
Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Oc1ccccc1F	5860469	KGLOZVAKWMSRMP-GFCCVEGCSA-N	297.329	4.266	0	40	CIAB	
C[C@H](Oc1ccccc1Cl)C(=O)c1c[nH]c2ccccc12	5861650	FGKREBABCWKWFH-NSHDSACASA-N	299.757	4.472	0	40	CIAB	
CCCc1sc(C)nc1-c1ccc(OCC)cc1	6204898	ZCBQYQPFHRIIGM-UHFFFAOYSA-N	261.390	4.470	0	40	CIAB	
c1ccc(NN2C(c3ccccc3)=N[C@@H]3CCCC[C@@H]32)cc1	6222885	UXVLZFXHDHJVJW-MSOLQXFVSA-N	291.398	4.087	0	40	CIAB	
CCCC[C@H](CC)CNC(=S)Nc1ccccc1	6240988	FRCZJURSWXJKLJ-ZDUSSCGKSA-N	264.438	4.189	0	40	CIAB	
Cc1ccc(C(=O)N[C@H](C)c2cc(C)ccc2C)cc1	13669452	HCSJUYORIBCVLD-OAHLLOKOSA-N	267.372	4.103	0	40	CIAB	
Cc1ccc(SCCNCc2cccc3[nH]ccc23)cc1	15423511	UFTKEKLLYGIMSK-UHFFFAOYSA-N	296.439	4.358	0	40	CIAB	
Cc1ccc(S[C@@H](C)C(=O)N(C)Cc2ccccc2)cc1	31852014	OFDYEFSSGJFUHM-HNNXBMFYSA-N	299.439	4.134	0	40	CIAB	
O=C(O)c1cc(NCCCc2ccccc2)ccc1Cl	37120844	GSIIQZSSVARXSP-UHFFFAOYSA-N	289.762	4.083	0	40	CIAB	
CC(C)c1ccc2cc(C(=O)N3CCC[C@H](C)C3)[nH]c2c1	40069958	TZVSXPBEIIFJOA-ZDUSSCGKSA-N	284.403	4.163	0	40	CIAB	
C[C@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@H]1/C=C/C=C/C(=O)O	40811000	DUGGXGNWQZWAAS-DIZWPKMWSA-N	274.404	4.304	0	40	CIAB	
ClC1(Cl)[C@H]2[C@H]1CCCC[C@@H]1[C@H]2C1(Cl)Cl	49574161	BBPBENGIKVHXME-XUTVFYLZSA-N	274.018	4.400	0	40	CIAB	
c1ccc(Sc2ncccc2[C@@H]2CCCCN2)cc1	72217673	XJAAEVGFKHWCEL-HNNXBMFYSA-N	270.401	4.047	0	40	CIAB	
O=C(Nc1ccccc1)N1CCC(c2ccsc2)CC1	75157171	BJZFGZIITMGTIW-UHFFFAOYSA-N	286.400	4.160	0	40	CIAB	
CC[C@@H](NC(=O)c1ccc(C)c(C)c1)c1ccc(C)cc1	78458953	CQTZBZIKFLZAPW-GOSISDBHSA-N	281.399	4.493	0	40	CIAB	
O=C(c1cc(F)c(Cl)cc1F)C1CCCCC1	95731393	PVLLRMCZVXFLIH-UHFFFAOYSA-N	258.695	4.381	0	40	CIAB	
C[C@H]1C[C@H](C)CN(c2cc(Br)ccc2F)C1	95915606	AXGRVIIJUMMMEI-UWVGGRQHSA-N	286.188	4.071	0	40	CIAB	
CC[C@@H](C)[C@@H](C)NCCCCOCCc1ccccc1	95967349	MHYUWXPGJZIABK-IAGOWNOFSA-N	277.452	4.050	0	40	CIAB	
CC[C@H](NC(=O)Cc1cccs1)c1ccc(C)cc1C	224031682	BUVKWXVATCNVTP-INIZCTEOSA-N	287.428	4.175	0	40	CIAB	
CC(C)Oc1c(Cl)cc(C(C)(C)C)cc1C=O	225275935	CPSSDTQZLLHPKS-UHFFFAOYSA-N	254.757	4.237	0	40	CIAB	
Cc1ccc([C@H](O)c2c(C)ccc3ccccc23)cc1N	226294528	OOPFKAIXVJIFNL-IBGZPJMESA-N	277.367	4.121	0	40	CIAB	
Cc1cc([C@H](N[C@@H](C)c2ccccn2)C2CC2)ccc1F	271464511	HTFGZOGLNNGATC-SCLBCKFNSA-N	284.378	4.331	0	40	CIAB	
Cc1ccccc1C(=O)NCc1ccc(-c2ccsc2)o1	575609817	HSKPFKWSETUDSR-UHFFFAOYSA-N	297.379	4.247	0	40	CIAB	
Cc1ccc(Oc2ccccc2OCCCN(C)C)cc1	2037873267	BVGIRMZASMGDJS-UHFFFAOYSA-N	285.387	4.118	0	40	CIAB	
CCOc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1	422645	DDZRRVQSVYIYHL-UHFFFAOYSA-N	280.327	4.111	0	40	CIAB	
CC(=O)c1sc2ccccc2c1OC(=O)c1ccccc1	550594	QDWJJMMOWYLLLE-UHFFFAOYSA-N	296.347	4.323	0	40	CIAB	
CN(C)CCCN1c2ccccc2[C@H]2C[C@H]2c2ccccc21	1566281	VAYOMQGDMZZCNU-HDICACEKSA-N	292.426	4.361	0	40	CIAB	
CCC(=O)N1c2ccccc2Sc2ccccc21	1685537	NCDUBBOHHQXHIQ-UHFFFAOYSA-N	255.342	4.226	0	40	CIAB	in-vitro
COc1ccc(C(=O)CNc2ccc3ccccc3c2)cc1	3152009	MFFGYWRXOCCAPL-UHFFFAOYSA-N	291.350	4.143	0	40	CIAB	
O=C(Nc1ccc(SC(F)F)cc1)c1ccccc1	3462296	OOPFOJGWYSLCHG-UHFFFAOYSA-N	279.311	4.254	0	40	CIAB	
O=C(Nc1ccc(Cl)cc1)C1[C@@H]2CCC=CCC[C@@H]12	5023045	VSPPPJNKJJJHLX-ZIAGYGMSSA-N	275.779	4.271	0	40	CIAB	
CCc1sc(C(=O)Nc2ccc(F)cc2)cc1C	6340554	JZNPBFKBUFGGKA-UHFFFAOYSA-N	263.337	4.010	0	40	CIAB	
CCc1nn2c(c1-c1ccccc1)N=C(C)CC2(C)C	8570219	KVBYTTRDYSETLN-UHFFFAOYSA-N	267.376	4.344	0	40	CIAB	
Cc1cccc(C(=O)NCC2(c3ccccc3)CCC2)c1C	10221338	CPSKIWHMOMYYNG-UHFFFAOYSA-N	293.410	4.155	0	40	CIAB	
Cc1nc(NCc2ccccc2)cc(-c2ccccc2)n1	12016424	DMJAYKUPWVPIQG-UHFFFAOYSA-N	275.355	4.064	0	40	CIAB	
C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)c1cccs1	12732357	BJIKKSRLKCYQAC-SFCYXTAJSA-N	289.444	4.142	0	40	CIAB	
O=C(Cc1cccc(F)c1)Nc1cc(Cl)cc(Cl)c1	14824691	PFGHMUCXZQUJOD-UHFFFAOYSA-N	298.144	4.314	0	40	CIAB	
O=C(Nc1ccccc1S)Nc1ccccc1Cl	16450390	KYKKTEYULSMIDS-UHFFFAOYSA-N	278.764	4.273	0	40	CIAB	
C[C@H](NC(=O)[C@@H]1CC=CCC1)c1ccc(C(F)(F)F)cc1	30116776	BYMQFQRRTNYPOA-WCQYABFASA-N	297.320	4.239	0	40	CIAB	
Cc1cccc(C)c1N(O)[N+](=O)c1c(C)cccc1C	31429579	YDPHJRZBBQABRS-UHFFFAOYSA-N	271.340	4.141	0	40	CIAB	
C[C@@H](c1cc2ccccc2o1)N(C)C(=O)Cc1cccs1	32754284	ZAWLECTUNKTMEU-LBPRGKRZSA-N	299.395	4.256	0	40	CIAB	
Cc1cc(C)cc(NC(=O)N[C@H](C)c2ccc(C)o2)c1	40097784	SXBWEORBOVZHKX-CYBMUJFWSA-N	272.348	4.088	0	40	CIAB	
Cc1ccc(-c2nnc(S)n2-c2cccc(C)c2C)cc1	40163729	SSWGGTYHGLSCIQ-UHFFFAOYSA-N	295.411	4.148	0	40	CIAB	
CCOC(=O)CCC(=O)c1c(C)cc(C(C)(C)C)cc1C	43214436	YNJDQTBUEHGYSS-UHFFFAOYSA-N	290.403	4.127	0	40	CIAB	
CCc1ccc(NC(=S)NCc2cccc(C)c2)cc1	44385858	XUXHCNCGVOYLSM-UHFFFAOYSA-N	284.428	4.044	0	40	CIAB	
CCOc1ccccc1/C=C1\Sc2ccccc2NC1=O	44928755	RXGKZSACZDEYHM-WJDWOHSUSA-N	297.379	4.171	0	40	CIAB	
CCC[C@H](Nc1nc(C)cc(C)n1)c1cccs1	49546006	VUCKTPLHGKFGRP-LBPRGKRZSA-N	261.394	4.108	0	40	CIAB	
Clc1ccc2onc(NCc3ccccc3)c2c1	72209036	NQFUQGITIFJODC-UHFFFAOYSA-N	258.708	4.093	0	40	CIAB	
CC[C@H](N[C@H]1CCCc2ccccc21)c1ccncc1	95968449	IAONISVWSSXNQU-ROUUACIJSA-N	266.388	4.200	0	40	CIAB	
Cc1ccc(C(=O)Nc2ccc(F)c(F)c2)c(Cl)c1	192303847	RGXKLNOKRBDHLE-UHFFFAOYSA-N	281.689	4.179	0	40	CIAB	
Cc1ccc(C[C@@H](Sc2ccc(C)cc2)C(=O)O)cc1	225021351	BSXOIPAXQLYEBA-MRXNPFEDSA-N	286.396	4.091	0	40	CIAB	
Cc1cc(C(=O)Nc2ccc3ccccc3c2)c(C)n1C	408676095	FFUGCTOBPPCJSE-UHFFFAOYSA-N	278.355	4.047	0	40	CIAB	
CCCCC1CC(CN)(c2ccc(Br)cc2)C1	685937292	GICUBRFIWBSLDE-UHFFFAOYSA-N	296.252	4.246	0	40	CIAB	
CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)NC1CCCCC1	41582	WIYLYWHEGQFEHP-JQWIXIFHSA-N	290.234	4.027	0	40	CIAB	
O=C1c2ccccc2CN1c1cccc2ccccc12	358606	XIYRWIVKZUGNJY-UHFFFAOYSA-N	259.308	4.000	0	40	CIAB	
CCO[C@@H]1C=C(c2ccc(F)cc2)Oc2ccccc21	521376	AGVDGALRKZCSRU-QGZVFWFLSA-N	270.303	4.337	0	40	CIAB	
Cc1cc2sc(NC(=O)C(C)(C)C)nc2cc1Cl	557336	ZBHHCZAZPOIANF-UHFFFAOYSA-N	282.796	4.243	0	40	CIAB	
CCC[C@H]1OCC(Cl)(Cl)[C@H](c2ccccc2)O1	1602477	VVOZKLVUQSGCSJ-RYUDHWBXSA-N	275.175	4.075	0	40	CIAB	
CCC[C@H]1O[C@](CC)(c2ccccc2)OC[C@@H]1CC	1652175	KWXJISXASFPTEY-USXIJHARSA-N	262.393	4.491	0	40	CIAB	
Cc1ccc(NC(=O)[C@H]2CCC(C)(C)C2(C)C)cc1	3846000	GUIFBKOZTLOZFL-CQSZACIVSA-N	259.393	4.396	0	40	CIAB	biogenic
c1nc(SC2CCCCC2)c2ccsc2n1	6936302	BBTYYHSTTYZWIA-UHFFFAOYSA-N	250.392	4.116	0	40	CIAB	
O=C(CCc1ccccc1F)Nc1ccccc1Cl	8272969	IGHFNBAZJFUVJP-UHFFFAOYSA-N	277.726	4.050	0	40	CIAB	
CCOc1cccc(NC(=O)CCc2ccc(CC)cc2)c1	10294944	QAIFZIDXYHFVGI-UHFFFAOYSA-N	297.398	4.219	0	40	CIAB	
Cc1cccc(NC(=O)[C@@H]2CCCc3ccccc32)c1C	12983842	REHBLPMSIJLARK-QGZVFWFLSA-N	279.383	4.362	0	40	CIAB	
Cc1ccccc1C(=O)OC12CC3CC(CC(C3)C1)C2	15229770	MHXKOMXYRHEZNM-UHFFFAOYSA-N	270.372	4.121	0	40	CIAB	
O=C(Nc1cccc(F)c1)c1cc(Cl)cc(Cl)c1	15414700	GFGVBDOOVYDZOD-UHFFFAOYSA-N	284.117	4.385	0	40	CIAB	
C[C@H](NCc1ccccn1)c1ccc(Cl)cc1Cl	19957481	HZPSIVFAYQWQLP-JTQLQIEISA-N	281.186	4.239	0	40	CIAB	
Fc1ccc(CCNc2nc3ccccc3s2)cc1	21499702	QFJYOQOWNPIWSC-UHFFFAOYSA-N	272.348	4.090	0	40	CIAB	
O=Cc1cccc(-c2ccccc2OC(F)(F)F)c1	21950557	LPIUAXIWABLKSA-UHFFFAOYSA-N	266.218	4.065	0	40	CIAB	
CC(C)c1ccc(NC(=O)c2ccc(F)c(F)c2)cc1	22564133	ZFGRPMCQHHFDFO-UHFFFAOYSA-N	275.298	4.341	0	40	CIAB	
Cc1c(C(=O)N2C[C@H](C)C[C@@H](C)C2)sc2ccccc12	32777928	GZALRRRQLFHUPE-VXGBXAGGSA-N	287.428	4.328	0	40	CIAB	
CCN[C@@H](CC)c1ccc(OCc2ccccc2)cc1	34822707	DWCBIJVPAYGTLR-SFHVURJKSA-N	269.388	4.326	0	40	CIAB	
CCc1ccccc1NC(=O)N[C@H](C)c1ccc(C)o1	40103450	VQQLVRBAOMQUTE-GFCCVEGCSA-N	272.348	4.033	0	40	CIAB	
CCOc1ccccc1NC(=O)Nc1cccc(F)c1C	44844972	KZKZRQWEWKZFMY-UHFFFAOYSA-N	288.322	4.177	0	40	CIAB	
O=C(/C=C/c1ccccc1Cl)Nc1c(F)cccc1F	45829650	IIFRCNKTTYQMMM-CMDGGOBGSA-N	293.700	4.270	0	40	CIAB	
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1[C@H](C)O	66352002	SVYRQELBDSYTBO-QMMMGPOBSA-N	287.306	4.191	0	40	CIAB	
CO[C@@H](C)c1nc(Cl)cc(-c2ccc(Cl)cc2)n1	96529157	SHBXDQZECCPRGH-QMMMGPOBSA-N	283.158	4.158	0	40	CIAB	
O=C(Nc1ccccc1Cl)c1nc2ccccc2s1	120546159	IBHOLUKFXUQWLK-UHFFFAOYSA-N	288.759	4.202	0	40	CIAB	
Cc1c(C(=O)O)c2ccccc2n1Cc1cccc(Cl)c1	216946593	GHAFPPGZCWHXDD-UHFFFAOYSA-N	299.757	4.350	0	40	CIAB	
CCCN1c2cc(F)c(C(=O)O)cc2[C@@H](C)CC1(C)C	223778641	DCKQQOJDZNUPIL-JTQLQIEISA-N	279.355	4.026	0	40	CIAB	
CC(C)[C@@H](C)NC(=O)/C=C/c1ccc(C(C)(C)C)cc1	225184658	QTIAWYQIWQTQPJ-BRADTZPFSA-N	273.420	4.158	0	40	CIAB	
Cc1cc(C)cc(NC(=O)c2cc(C)c(C)cc2C)c1	225638493	WAWSHLDGOLGKIW-UHFFFAOYSA-N	267.372	4.481	0	40	CIAB	
Cc1ccc(Br)cc1OC1CCCCC1	229633834	XVIFQFFRKJATPE-UHFFFAOYSA-N	269.182	4.469	0	40	CIAB	
FC(F)(F)c1nc2ccccc2n1Cc1ccccc1	13923	IESKMPWSWRXZGZ-UHFFFAOYSA-N	276.261	4.103	0	40	CIAB	in-vitro
CC(C)(C)c1ccc(C(=O)Nc2cccnc2Cl)cc1	341828	YBSHWTJKZTUBLP-UHFFFAOYSA-N	288.778	4.285	0	40	CIAB	
O=C1CCCc2ccc3c(c21)CC1(Cc2ccccc2C1)C3	1855596	HUSPSXFJPYVDBW-UHFFFAOYSA-N	288.390	4.089	0	40	CIAB	
CCCOc1ccc(C(=O)Nc2ccc(C)cc2)cc1OC	3548008	ZOXGFWXCMCNAND-UHFFFAOYSA-N	299.370	4.045	0	40	CIAB	
CC[C@H]1c2ccc3cc(OC)ccc3c2CC[C@]1(C)C(=O)O	4726630	HZZSXUIUESWVSS-HKUYNNGSSA-N	298.382	4.379	0	40	CIAB	biogenic
CCc1sc(C(=O)Nc2cccc3ncccc23)cc1C	6084973	DSDXDHXAOLNSEW-UHFFFAOYSA-N	296.395	4.419	0	40	CIAB	
Cc1ccccc1/C=C/C(=O)N1CCC[C@@H]1c1ccccc1	9956996	DNKHRYCLPAVAFZ-JKIKYLSZSA-N	291.394	4.372	0	40	CIAB	
CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1cccc(C)c1	14022300	YVYDGJBESXOJTL-QGZVFWFLSA-N	283.371	4.100	0	40	CIAB	
Cc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1C	21695493	FEQZKQCJPXKVQS-UHFFFAOYSA-N	283.346	4.113	0	40	CIAB	
CCCc1nc2c(C)c(-c3nc4ccccc4[nH]3)ccc2[nH]1	21999615	SBBVIMUTABACJJ-UHFFFAOYSA-N	290.370	4.367	0	40	CIAB	
Cc1cc(-c2csc(C3CC3)n2)c(C)n1-c1ccon1	28334931	BFSXUFOJSWXHNZ-UHFFFAOYSA-N	285.372	4.083	0	40	CIAB	
O[C@@H](c1ccc(Br)cc1)c1cccc(Cl)c1	40243282	PCUWWDUHGPKMSG-ZDUSSCGKSA-N	297.579	4.184	0	40	CIAB	
Cc1nc(C(C)(C)C)sc1C(=O)NC1CCCCCC1	65513509	PLYOUUUBDLJBOK-UHFFFAOYSA-N	294.464	4.202	0	40	CIAB	
Cc1cc(C)c2nc(-c3ccc(C)c(C)c3)[nH]c2c1	73638586	ZGHWDGYIRNIEQI-UHFFFAOYSA-N	250.345	4.464	0	40	CIAB	
[C-]#[N+]c1c(C)cc(Br)cc1Br	95698222	RTBLWGMKCSDSLA-UHFFFAOYSA-N	274.943	4.071	0	40	CIAB	
O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1	95731396	ASLXJDCPLOELMR-UHFFFAOYSA-N	282.183	4.317	0	40	CIAB	
Cc1cccc(NC(=O)c2cccc3c2CCCC3)c1F	98073104	FGZDLCBRDJAPBF-UHFFFAOYSA-N	283.346	4.265	0	40	CIAB	
CC(C)c1ccc(CCC(=O)c2ccc3c(c2)OCO3)cc1	199737077	BEIURLHOUNHQFJ-UHFFFAOYSA-N	296.366	4.354	0	40	CIAB	
C[C@]12CCC3=C(CC[C@]4(C)CC(=O)CC[C@H]34)[C@@H]1CCC2=O	253591035	NIKIBLCPJVVZHP-JFRXWTBNSA-N	286.415	4.232	0	40	CIAB	
Cc1ccc2c(c1)N([C@@H](C(=O)O)C(C)C)C(C)(C)C[C@H]2C	260616270	HOONCGLBZDFLCC-CZUORRHYSA-N	289.419	4.196	0	40	CIAB	
c1ccc(CSc2nc3c(s2)CCCC3)cc1	1565504776	FYSHUUCMCLMDHR-UHFFFAOYSA-N	261.415	4.314	0	40	CIAB	
Cc1ccc(O[C@@H](C)C(=O)Nc2cc(C)cc(C)c2)cc1	364824	IPFVIYJRVONMTN-HNNXBMFYSA-N	283.371	4.018	0	40	CIAB	
O=C(Nc1nc(-c2ccccc2)cs1)[C@H]1C[C@H]2CC[C@@H]1C2	973679	XKHFLVTZNPUADI-YUTCNCBUSA-N	298.411	4.185	0	40	CIAB	
CC(=O)Oc1ccc(C)c([C@H](C)C(Cl)(Cl)Cl)c1	1632811	ITGRLPWQEPOXDB-QMMMGPOBSA-N	295.593	4.394	0	40	CIAB	
CC1=NN(Cc2c[nH]c3ccccc23)[C@H](c2ccccc2)C1	4725076	WZOLLUPQQJMGPO-IBGZPJMESA-N	289.382	4.491	0	40	CIAB	
c1ccc(C2(c3ccccc3)O[C@H]3[C@H]4CC[C@H](C4)[C@@H]32)cc1	5049439	KSKJPJGJOXFELM-PDWMJMLSSA-N	276.379	4.375	0	40	CIAB	
COc1ccc(/C=C\c2ccc3ccccc3n2)c(OC)c1	5159111	HMABDLSTKKQESN-FLIBITNWSA-N	291.350	4.422	0	40	CIAB	
CC(C)CCNC(=O)Nc1ccc(Cl)c(Cl)c1	6262831	WUVUSROAJSZITJ-UHFFFAOYSA-N	275.179	4.161	0	40	CIAB	
CCCC(=O)Nc1c(Cl)cc(Cl)cc1Cl	6263815	IZNCKRUXLSIKMH-UHFFFAOYSA-N	266.555	4.385	0	40	CIAB	
Cc1cc(Cl)cc(C)c1NC(=O)C1CCCCC1	6796628	UELWNUJHUKSTHX-UHFFFAOYSA-N	265.784	4.476	0	40	CIAB	
CC[C@H](C)NCc1ccc(-c2cccc(Cl)c2)o1	7524834	DIIGSYZRFYXRJV-NSHDSACASA-N	263.768	4.488	0	40	CIAB	
Cc1cc(-c2ccc3c(c2)CCO3)nc2ccccc12	11117104	ZDRVYRGGWBFOTF-UHFFFAOYSA-N	261.324	4.145	0	40	CIAB	
COc1c2ccoc2c(CC=C(C)C)c2oc(=O)ccc12	13311184	UZXMLGUMBQQVME-UHFFFAOYSA-N	284.311	4.057	0	40	CIAB	biogenic,in-vitro
CCOc1cc(CNc2ccc(C)c(C)c2)ccc1O	19920070	ZMQMXWNUYUAELN-UHFFFAOYSA-N	271.360	4.020	0	40	CIAB	
CC[C@H](NC(=O)[C@@H](C)Sc1ccccc1)c1ccccc1	20493556	LQNMUHICDNQHQK-PBHICJAKSA-N	299.439	4.435	0	40	CIAB	
Cc1ccccc1C[S@](=O)Cc1cccc(Cl)c1	58218882	WDJAIWSJSBAJKV-SFHVURJKSA-N	278.804	4.097	0	40	CIAB	
CCN1CCCC[C@@H]1c1ccc(Nc2ccccc2)nc1	72214094	OVSZMZSCQHKXNY-QGZVFWFLSA-N	281.403	4.372	0	40	CIAB	
CN1CCC[C@@H]1c1ccc(SC2CCCCC2)nc1	72217226	QLARKBLXKUSQLO-OAHLLOKOSA-N	276.449	4.273	0	40	CIAB	
Cc1cc(Cl)ccc1C(=O)c1ccc(F)cc1F	95916450	FWNMODGMMBVWJL-UHFFFAOYSA-N	266.674	4.158	0	40	CIAB	
CSc1cccc(C(=O)c2cccc(F)c2Cl)c1	95917211	JNJFVHHYWTUSJS-UHFFFAOYSA-N	280.751	4.432	0	40	CIAB	
Cc1nnc(CSCc2ccc(SC(C)C)cc2)o1	96004454	OELQVGUPCBUNEJ-UHFFFAOYSA-N	294.445	4.312	0	40	CIAB	
CCc1ccc(NC(=O)c2cc3cccc(OC)c3o2)cc1	97255324	LRAFVZOKMJWDNO-UHFFFAOYSA-N	295.338	4.256	0	40	CIAB	
CC(C)c1ccc(NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	100234744	FENAYPKCMGFJNM-XNRPHZJLSA-N	288.460	4.285	0	40	CIAB	
CCCCC(=O)c1c(F)cc(Br)cc1F	167947394	OXFZSFUXAHOYJR-UHFFFAOYSA-N	277.108	4.100	0	40	CIAB	
CNc1ccc(Cl)c(-c2cc3ccccc3oc2=O)c1	216938511	ZNDMZLLKRASPBX-UHFFFAOYSA-N	285.730	4.155	0	40	CIAB	
CC[C@H](C)Oc1ccc2c(c1)c(C(C)=O)c(C)n2CC	223773567	CTCGAKWZCONOOP-NSHDSACASA-N	273.376	4.350	0	40	CIAB	
CC(C)c1c[nH]c2ccc(OCc3ccccc3)cc2c1=O	685938097	JNZCJRMURYZPFL-UHFFFAOYSA-N	293.366	4.231	0	40	CIAB	
CC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1	149435	LFIDBBQGXPITCL-UHFFFAOYSA-N	287.171	4.075	0	40	CIAB	
CSc1nc2ccccc2n1CCOc1ccccc1C	175918	XMUFVBHVDMDOMT-UHFFFAOYSA-N	298.411	4.146	0	40	CIAB	
Clc1ccc2oc(-c3cnn(-c4ccccc4)c3)nc2c1	3174244	LBKHMFGVZMDNKQ-UHFFFAOYSA-N	295.729	4.334	0	40	CIAB	
Cc1nc2cccc3cccc(c32)n1-c1ccccc1	3204622	DWHOJVUQCKWMKH-UHFFFAOYSA-N	258.324	4.487	0	40	CIAB	
CC1CCN(CCOc2cc(Cl)ccc2Cl)CC1	3247068	YNZYISZLKPCFEX-UHFFFAOYSA-N	288.218	4.104	0	40	CIAB	
O=C(N[C@@H]1CCCc2ccccc21)c1cc2ccccc2o1	3285684	DHRBUDHONSZJJD-MRXNPFEDSA-N	291.350	4.240	0	40	CIAB	
CCCC[C@@H](CC)C(=O)OC[C@@H]1CCCN2CCCC[C@H]12	4027818	SRIUOGOZNQFXLD-IXDOHACOSA-N	295.467	4.011	0	40	CIAB	biogenic
O=NC1=C(c2ccccc2)Nc2ccccc2S1	6575824	RBZPUQUUHMEVQK-UHFFFAOYSA-N	254.314	4.297	0	40	CIAB	
CCC(=O)Nc1ccc(-c2nc3ccc(C)cc3o2)cc1	6776117	KGCTVAHORMNIAF-UHFFFAOYSA-N	280.327	4.152	0	40	CIAB	
Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccccc2C)c1	8049754	RUVIUTSDWQWYGB-OAHLLOKOSA-N	283.371	4.018	0	40	CIAB	
O=C(Nc1nc(-c2ccccc2)cs1)[C@H]1CC=CCC1	8704719	RRHUQIKHDMGGPM-ZDUSSCGKSA-N	284.384	4.105	0	40	CIAB	
Clc1cccc(-c2csc(NC3CC3)n2)c1	12797663	STYKTKBMACWRCL-UHFFFAOYSA-N	250.754	4.038	0	40	CIAB	
CC[C@@H](Oc1ccccc1C)C(=O)Nc1cccc(C)c1	13994462	NFUQJKGJCBERTP-MRXNPFEDSA-N	283.371	4.100	0	40	CIAB	
O=Cc1ccc2c(ccn2Cc2ccc(Cl)cc2)c1	15424300	LXSSFXFEELBODJ-UHFFFAOYSA-N	269.731	4.156	0	40	CIAB	
Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccc(C)s2)c1	16411759	XCXRKHOIARZLRE-NTEUORMPSA-N	296.395	4.219	0	40	CIAB	
Clc1ccc(-c2cc(NC3CCCCC3)[nH]n2)cc1	20847282	GBDLEZZICIOMPX-UHFFFAOYSA-N	275.783	4.475	0	40	CIAB	
COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl	22057028	LPOFCDCHMSXJDK-UHFFFAOYSA-N	287.167	4.295	0	40	CIAB	in-vitro
O=C(O)[C@H]1C[C@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1	70452884	PMXLSEHASFMNPM-BDAKNGLRSA-N	297.137	4.442	0	40	CIAB	
Cc1ccc(C(=O)NCc2ccc(C(C)C)cc2)cc1F	72331741	HFLSWXOCNMZNAU-UHFFFAOYSA-N	285.362	4.188	0	40	CIAB	
CSc1ccccc1NCCOc1ccccc1F	96967514	XDOHXHLZWYDHCX-UHFFFAOYSA-N	277.364	4.039	0	40	CIAB	
Cc1noc(C2CC2)c1N[C@@H](C)CCc1ccc(F)cc1	97162397	JVFVKMPPJXUVAO-NSHDSACASA-N	288.366	4.433	0	40	CIAB	
CCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2CC	104057948	LRJBQYWDUUDHOL-UHOSZYNNSA-N	287.447	4.107	0	40	CIAB	
CCCOC(=O)c1ccc(Nc2ccc(CC)cc2)c(N)c1	225420311	DZNGWYMAGGPVEL-UHFFFAOYSA-N	298.386	4.142	0	40	CIAB	
Cc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1N	226293390	FHRVVRDXVBXKBW-UHFFFAOYSA-N	287.362	4.475	0	40	CIAB	
Cc1c(-c2ccccc2)nnn1-c1ccc(F)c(Cl)c1	140387	AHUKFQHBCVWVEY-UHFFFAOYSA-N	287.725	4.035	0	40	CIAB	
O=C(CCC1CCCC1)Nc1ccccc1Cl	362187	WNBXMCWRIUCTTF-UHFFFAOYSA-N	251.757	4.249	0	40	CIAB	
Cc1ccccc1NC(=O)[C@@H](C)Oc1cccc(Cl)c1	579672	ARYKNOXWRVJIPP-GFCCVEGCSA-N	289.762	4.054	0	40	CIAB	
Fc1ccc(CSCc2ccc(F)cc2)cc1	1717861	YYMBJIMAVVGTAB-UHFFFAOYSA-N	250.313	4.398	0	40	CIAB	
CC(C)CC(CC(C)C)OC(=O)Cc1ccccc1	1866884	BPHMNNRJLKTHLD-UHFFFAOYSA-N	262.393	4.233	0	40	CIAB	
CC(C)[C@@H](CCNCc1ccccc1)c1ccco1	2091906	OGBZWHNMZSPTQW-MRXNPFEDSA-N	257.377	4.199	0	40	CIAB	biogenic
Cc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c(C)c1	3181586	XWPASYKPQDUHKR-HZPDHXFCSA-N	265.356	4.046	0	40	CIAB	
Cc1cccc(NC(=O)CSc2c[nH]c3ccccc23)c1	3912781	QPAMZFBGFIOWBO-UHFFFAOYSA-N	296.395	4.207	0	40	CIAB	
ClC1=CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3[C@H]2C1	5648562	BWKWEYCCHXBCAS-GYOIFBIXSA-N	298.817	4.230	0	40	CIAB	
CSc1ncccc1C(=O)Nc1ccccc1C(C)C	6377603	CGATULKQLLQLLD-UHFFFAOYSA-N	286.400	4.179	0	40	CIAB	
Cc1ccc(NC(=S)N[C@H](C)c2ccc(F)cc2)cc1	7583989	NYVUOSYQOQVDOW-GFCCVEGCSA-N	288.391	4.182	0	40	CIAB	
CC[C@H](C)NC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl	13745646	BEJIVQNAMPXSSW-IUCAKERBSA-N	289.206	4.152	0	40	CIAB	
CCc1ccccc1NC(=S)Nc1ccc(F)cc1	13786385	BNXYZFREYBSFBK-UHFFFAOYSA-N	274.364	4.197	0	40	CIAB	
Cc1cc(OCc2nc3ccccc3[nH]2)ccc1Cl	15669940	FSBIDYFBRDFVQK-UHFFFAOYSA-N	272.735	4.104	0	40	CIAB	
O=C(Nc1ccc(F)cc1)N[C@@H]1CCCc2ccccc21	15890238	XUBANFJPYBUTLS-MRXNPFEDSA-N	284.334	4.025	0	40	CIAB	
COc1cccc(-c2cc(C(F)F)c3c(C)noc3n2)c1	20605099	AGFPHWRLDLYOAR-UHFFFAOYSA-N	290.269	4.144	0	40	CIAB	
Clc1cccc(Cl)c1CNCCc1ccccc1	21046271	AJYJGTVCJWGEMR-UHFFFAOYSA-N	280.198	4.326	0	40	CIAB	
CCc1c(C=O)c(C)n(-c2ccccc2Cl)c1C	22122258	ATPZDSWMFBXUNE-UHFFFAOYSA-N	261.752	4.122	0	40	CIAB	
c1ccc2sc(CSc3ncc4ccccn34)nc2c1	24276549	TYNWQEWKOCAOQM-UHFFFAOYSA-N	297.408	4.236	0	40	CIAB	
O=C(CCc1ccccc1Cl)Nc1ccc(F)cc1F	31530453	MQTKSEGUMMQFIH-UHFFFAOYSA-N	295.716	4.190	0	40	CIAB	
C[C@@H](NCc1nc2ccccc2o1)c1ccccc1Cl	32797251	WIYXSYHFRYXNDX-LLVKDONJSA-N	286.762	4.332	0	40	CIAB	
O=C(Cc1ccccc1)c1ccc(Cl)cc1Cl	38127034	OEQSUORFDFZEKR-UHFFFAOYSA-N	265.139	4.419	0	40	CIAB	
O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1ccsc1	40527908	MDJGKBHNLRUQRR-CQSZACIVSA-N	290.363	4.256	0	40	CIAB	
O=C(c1ccsc1)c1cccc(Cl)c1Cl	43210312	DSOCXAXBZJAJMD-UHFFFAOYSA-N	257.141	4.286	0	40	CIAB	
Cc1cc(C)n(-c2nc3c(C)cc(Cl)cc3s2)n1	45954179	BEJOCXGFAVYLCC-UHFFFAOYSA-N	277.780	4.061	0	40	CIAB	
O=C(NC1CCCCCCC1)c1ccc(-c2cnco2)cc1	47410579	XAIVRPCOGSTWLO-UHFFFAOYSA-N	298.386	4.184	0	40	CIAB	
CC(C)Oc1ccccc1[C@H](C)NC(=O)C[C@H]1C=CCC1	48324437	OWHQJSLUHKOPHQ-GJZGRUSLSA-N	287.403	4.007	0	40	CIAB	
Fc1ccc(-c2csc(C3CCNCC3)n2)cc1Cl	53252500	AFZJHMVBXSTIKN-UHFFFAOYSA-N	296.798	4.070	0	40	CIAB	
COc1ccc(C(C)(C)C)cc1C(=O)NC1CCCCC1	72206523	LCZBHMIAZQEZKH-UHFFFAOYSA-N	289.419	4.055	0	40	CIAB	
CC[C@@H](C)Sc1nnc(COc2cc(C)ccc2C)o1	78836635	HSXLLFMEGDRAJW-GFCCVEGCSA-N	292.404	4.156	0	40	CIAB	
Cc1cccnc1NC(=O)N1CCCCC[C@H]1c1ccco1	95960518	CLJSXEWKMODCHD-AWEZNQCLSA-N	299.374	4.132	0	40	CIAB	
CC(=O)C(C(C)=O)C1c2ccccc2Sc2ccccc21	104973512	DEENFJAHWWGADL-UHFFFAOYSA-N	296.391	4.077	0	40	CIAB	
Cc1ccc(NC(=S)Nc2cccc3ncccc23)cc1	215677735	VERLNKDUFGLTGV-UHFFFAOYSA-N	293.395	4.352	0	40	CIAB	
CCCCOc1ccc(NC(=O)C2(C)CCCC2)cc1	225596203	KGWYCDOZWCUYNW-UHFFFAOYSA-N	275.392	4.384	0	40	CIAB	
CCC[C@@H]1C[C@H](N)c2ccccc2N1C(=O)OC(C)(C)C	242548064	LBCDYEYYVRLZEA-OCCSQVGLSA-N	290.407	4.000	0	40	CIAB	
CC(=O)O[C@@H](C=Cc1ccccc1)c1ccccc1	1857524524	UVJZGFKZGQSKDV-KRWDZBQOSA-N	252.313	4.004	0	40	CIAB	
O=C(COc1ccccc1)Nc1cc(Cl)cc(Cl)c1	485260	TWNPSGYTYGQKHV-UHFFFAOYSA-N	296.153	4.011	0	40	CIAB	
COc1ccc2c(c1)sc1nc(-c3ccccc3)cn12	495417	MFSOQUSERXLGEH-UHFFFAOYSA-N	280.352	4.225	0	40	CIAB	
COc1cccc(NC(=O)/C=C/c2ccccc2Cl)c1	579911	GAARZTDMEVMRPH-MDZDMXLPSA-N	287.746	4.001	0	40	CIAB	
CCCN(CCC)C[C@@H](O)c1ccc2cccc3c2c1CC3	2042636	ANBPAJXEMOXNBJ-LJQANCHMSA-N	297.442	4.094	0	40	CIAB	
C[C@H](C(=O)O)C1=C(c2ccccc2)CCc2ccccc21	2044220	WIUGEYMRFRMQSQ-ZDUSSCGKSA-N	278.351	4.264	0	40	CIAB	
Cc1ccc(NC(=O)CSc2ccc(F)cc2)cc1C	3598198	LWRHXOHASCOXCE-UHFFFAOYSA-N	289.375	4.173	0	40	CIAB	
CC1=C[C@@H](C)[C@H]2CO[C@@H](CCc3ccccc3)[C@@H]1[C@H]2C	4026995	UVNGGCOBGXQNNU-KZJGEROZSA-N	270.416	4.483	0	40	CIAB	
CCCCC[C@@H](C)NC(=O)/C=C/c1ccc(C)cc1	4611421	DHNQBWWSDXWIEY-RDRICISKSA-N	259.393	4.093	0	40	CIAB	
Cc1cccc(NC(=O)CCCc2cccs2)c1C	5558501	OCBRGMXFMGVVGT-UHFFFAOYSA-N	273.401	4.326	0	40	CIAB	
CCC(C)(C)NC(=O)C1c2ccccc2-c2ccccc21	6508794	JDIVSJNYUXFGLX-UHFFFAOYSA-N	279.383	4.104	0	40	CIAB	
CC(C)c1ccc(CNCCc2ccc(F)cc2)cc1	7009353	GGEPKOJQOONKSK-UHFFFAOYSA-N	271.379	4.281	0	40	CIAB	
Cc1ccc(CCC(=O)Nc2ccc(OC(C)C)cc2)cc1	10336026	CHFDEPLLNVCWHP-UHFFFAOYSA-N	297.398	4.354	0	40	CIAB	
O=C(c1ccc(F)cc1)c1cc2cc(Cl)ccc2o1	11162889	PIFDHYODTUJZPC-UHFFFAOYSA-N	274.678	4.456	0	40	CIAB	
CCCC(=O)NCc1ccc(Oc2ccc(F)cc2)cc1	14198023	BRXQBMWBVHTLJF-UHFFFAOYSA-N	287.334	4.034	0	40	CIAB	
C[C@H]1Cc2ccccc2N1Cc1cccc2cccnc12	14901454	SPBBROKRUKKHKI-AWEZNQCLSA-N	274.367	4.186	0	40	CIAB	
COc1ccc(Cl)cc1NC(=O)/C=C\c1ccccc1	17024124	BWWWJRHOJGJRTR-YFHOEESVSA-N	287.746	4.001	0	40	CIAB	
Cc1ccc([C@H]2NCCc3c2[nH]c2ccc(Cl)cc32)cc1	19957859	HXOMGWYMKDFJHO-QGZVFWFLSA-N	296.801	4.365	0	40	CIAB	
O=C(NCCC1=CCCCC1)Nc1ccc2c(c1)CCC2	20494117	RWKAOBPOEBLVGC-UHFFFAOYSA-N	284.403	4.187	0	40	CIAB	
O=C(O)c1cc(-c2ccccc2)nc2cccc(Cl)c12	26463479	LZOPYPVELPXQEA-UHFFFAOYSA-N	283.714	4.253	0	40	CIAB	
COc1ccc(C)cc1[C@@H](C)NC[C@H]1CC=CCC1	35015139	QKHGLSBTEYKATR-CABCVRRESA-N	259.393	4.011	0	40	CIAB	
Cc1c(C(=O)N(CC2CC2)C(C)C)oc2ccccc12	36392775	MVMCSKDBAHWVBQ-UHFFFAOYSA-N	271.360	4.002	0	40	CIAB	
CCOc1cccc(CN[C@@H]2CCCc3ccccc32)c1	37678368	BBEJVYFRUOFJTK-LJQANCHMSA-N	281.399	4.253	0	40	CIAB	
FC(F)(F)CNc1nc(-c2ccc3c(c2)CCC3)cs1	40152950	SQBPNCHBTRPWJR-UHFFFAOYSA-N	298.333	4.273	0	40	CIAB	
CC[C@H](C)n1c([C@@H](N)CC(C)C)nc2ccccc21	40163866	RHKKHYGEYNKWKP-STQMWFEESA-N	259.397	4.053	0	40	CIAB	
Cc1nc(COc2ccc(Cl)cc2Cl)cs1	58218841	KRRBZFMEEQKQAY-UHFFFAOYSA-N	274.172	4.337	0	40	CIAB	
C1=C[C@@H]2C(C3=C[C@@H]4C=C[C@H]5C=C[C@@H]3[C@H]54)=C[C@@H]3C=C[C@@H]1[C@@H]23	71785644	VWAWVLPZRWQIJZ-FUJOWLEASA-N	258.364	4.075	0	40	CIAB	
CNc1ncc([C@@H]2CCCCN2Cc2ccccc2)cc1C	72219006	HNOWLWNOSXATHU-SFHVURJKSA-N	295.430	4.159	0	40	CIAB	
O=C(c1cccc(-c2ccc(F)cc2)c1)N1CCCCC1	72264658	ULZICGIXDGZYRX-UHFFFAOYSA-N	283.346	4.119	0	40	CIAB	
C[C@H](NCCn1cnc2ccccc21)c1ccccc1Cl	72271295	DYLMNIFWLTUOLK-ZDUSSCGKSA-N	299.805	4.041	0	40	CIAB	
O=C(Nc1ccc2ccccc2n1)c1ccc2ncccc2c1	72276948	SQGCLGSQBJKPLM-UHFFFAOYSA-N	299.333	4.035	0	40	CIAB	
OCc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1	75411384	KCIMTZRPDCVHTC-UHFFFAOYSA-N	294.137	4.294	0	40	CIAB	
Cc1ccccc1-c1ccc(C(=O)O)cc1C(F)(F)F	97758268	AYOYWYXTWZMMGA-UHFFFAOYSA-N	280.245	4.379	0	40	CIAB	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@]12O	253617537	UFWLHXXEDJTCFL-OHWFHFMLSA-N	290.447	4.103	0	40	CIAB	
COc1ccc(OCc2nc(C(C)(C)C)cs2)cc1	165897	KFBLWSOGIMGCAA-UHFFFAOYSA-N	277.389	4.028	0	40	CIAB	
CCN(C(=O)c1cccc(Cl)c1)C1CCCCC1	304491	DVILLGOZMSCQDF-UHFFFAOYSA-N	265.784	4.135	0	40	CIAB	
COc1ccc(C(=O)Nc2cccc(C)c2C)cc1Cl	513648	DFSXMRFXPMSVIP-UHFFFAOYSA-N	289.762	4.218	0	40	CIAB	
Fc1ccc(CNc2nc3ccccc3s2)cc1	562830	UQMCXRXWSMGGDC-UHFFFAOYSA-N	258.321	4.048	0	40	CIAB	
COc1ccccc1CCC(=O)c1cccc(C)c1C	2516461	VUCQTXNQXSRQTR-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cc1ccc(NC(=O)N[C@@H](C)c2ccc(C)cc2C)cc1	2765822	LZGKZUZLEUZCKU-HNNXBMFYSA-N	282.387	4.495	0	40	CIAB	
Cc1cccc2sc(NCc3ccccc3)nc12	3259144	PYSYVADBDWLFGZ-UHFFFAOYSA-N	254.358	4.217	0	40	CIAB	
CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2C(=O)Oc1ccccc1	3846345	QGHVPPACUKWENT-GRDNDAEWSA-N	258.361	4.054	0	40	CIAB	biogenic
CC(C)(C)COC(=O)N[C@H]1CC[C@@H]2CCCC[C@@H]2C1	5370997	GUOIVIBNHOYWDD-MJBXVCDLSA-N	267.413	4.118	0	40	CIAB	
Cc1ccc2c(C(=O)CN(C)C3CCCCC3)c(C)[nH]c2c1	5574514	MXIGNJBDXSUHEC-UHFFFAOYSA-N	298.430	4.232	0	40	CIAB	
Cc1nc(Nc2ccccc2)sc1-c1ccncc1	6677862	IROUJGLZRCDIRS-UHFFFAOYSA-N	267.357	4.257	0	40	CIAB	
CC(C)(C)c1ccccc1NC(=S)NCc1ccccc1	8693944	GTIRIHGUGCXBFH-UHFFFAOYSA-N	298.455	4.471	0	40	CIAB	
CCCOc1ccccc1NC(=O)c1sccc1C	9314226	XLOKRKAQEATKEP-UHFFFAOYSA-N	275.373	4.098	0	40	CIAB	
C[C@H](Oc1ncnc2ccccc12)c1ccccc1Cl	9448633	DSTWXKZUVJHKSU-NSHDSACASA-N	284.746	4.423	0	40	CIAB	
Oc1c(-c2cc(-c3ccco3)[nH]n2)ccc2ccccc12	13126808	AUFKOSNMJAYSCA-UHFFFAOYSA-N	276.295	4.196	0	40	CIAB	aggregator
O=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCC1	14121420	STFDNDWCOSAVNX-UHFFFAOYSA-N	296.153	4.099	0	40	CIAB	
CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccccc1C	44884638	NIGUIZNWEIOACS-KRWDZBQOSA-N	283.371	4.100	0	40	CIAB	
CC(C)[C@H]1CCCN1C(=O)c1cc2c(s1)CCCCC2	71830010	KMVRFRLYFKASFZ-CQSZACIVSA-N	291.460	4.278	0	40	CIAB	
O=C(OCc1ccccc1)N1CCC[C@@H]1c1ccsc1	72221679	XXTJKKLARNJLHQ-OAHLLOKOSA-N	287.384	4.222	0	40	CIAB	
Cc1nc(Nc2ccccc2)ccc1[C@H](N)c1ccccc1	72224366	FNRSONQNSSKJMZ-LJQANCHMSA-N	289.382	4.182	0	40	CIAB	
C[C@H](Sc1nccn1C)c1ccc(C(F)(F)F)cc1	78480776	BSOKYLUOFSMRPP-VIFPVBQESA-N	286.322	4.292	0	40	CIAB	
C(=N/Nc1ccccc1)\c1ccc(N2CCCCC2)cc1	82251808	MNSKJSHTVFZAIW-XDJHFCHBSA-N	279.387	4.123	0	40	CIAB	
CCOc1cccc([C@@H]2C[C@@H]2Nc2nc3ccccc3o2)c1	95463034	MQPWXJIQADSDST-HOCLYGCPSA-N	294.354	4.195	0	40	CIAB	
Sc1nc(-c2ccccc2)[nH]c1-c1ccccc1	101410801	ZSURDEONYOTZEF-UHFFFAOYSA-N	252.342	4.032	0	40	CIAB	
CCc1ccc2oc(-c3cc(OC)ccc3OC)nc2c1	216869119	LHELFCWCHXOMBF-UHFFFAOYSA-N	283.327	4.074	0	40	CIAB	
CCc1ccccc1Nc1ccc(C(=O)OC(C)C)cc1N	225419946	XFMHSIPQZSIHBT-UHFFFAOYSA-N	298.386	4.140	0	40	CIAB	
COc1ccc(Nc2ncnc3sc(C)c(C)c23)cc1	501349	QINMVMMTWHLFRD-UHFFFAOYSA-N	285.372	4.060	0	40	CIAB	
COc1ccc(CCC(=O)c2cc(C)cc(C)c2)cc1	2516566	ISBCLMOZBVDNDQ-UHFFFAOYSA-N	268.356	4.128	0	40	CIAB	
Cc1cccc(C)c1NC(=O)c1cc2sccc2n1C	4971080	BWVSAUVKXHJBGL-UHFFFAOYSA-N	284.384	4.109	0	40	CIAB	
CCCCCCNC(=S)Nc1ccc(Cl)cc1	5951105	CVQJDEWMOUFYED-UHFFFAOYSA-N	270.829	4.207	0	40	CIAB	
CC(=O)O[C@H](C)[C@H](C)C[C@H]1[C@H](C)CCCC1(C)C	6030831	URFHDVSDYWQMJU-BHPKHCPMSA-N	254.414	4.427	0	40	CIAB	
CSc1ccccc1NC(=O)Cc1ccc(Cl)cc1	7264863	LXOPSDMARCRKCN-UHFFFAOYSA-N	291.803	4.243	0	40	CIAB	
C[C@@H](NC(=O)c1cccc(-n2cccc2)c1)c1cccs1	8704698	BYOPUCWSKIELSD-CYBMUJFWSA-N	296.395	4.030	0	40	CIAB	
O=C(NC1CCCC1)NC(c1ccccc1)c1ccccc1	10036187	KDMILWRDFZPEBL-UHFFFAOYSA-N	294.398	4.018	0	40	CIAB	
Cc1ccc([C@@H](C)NC(=O)c2c(F)cccc2Cl)cc1	13327865	AJMZWLCZVMXUFL-LLVKDONJSA-N	291.753	4.279	0	40	CIAB	
Cc1cccc(C)c1O[C@@H](C)c1nc2ccc(F)cc2[nH]1	16903968	ACTFDDNQWFSZKH-LBPRGKRZSA-N	284.334	4.459	0	40	CIAB	
Cc1cccc(OC[C@@H](N)c2cccc3ccccc23)c1	21008649	POORJEFBOJKNTA-LJQANCHMSA-N	277.367	4.227	0	40	CIAB	
Cc1cc(C)cc(O[C@H](C)c2nc3ccc(F)cc3[nH]2)c1	21658852	VDAXDFYKUSESPB-GFCCVEGCSA-N	284.334	4.459	0	40	CIAB	
O=C(c1ccc(Cl)s1)N1CCC[C@@H]1c1cccs1	22131738	AOTGGXSLEMIZKM-SECBINFHSA-N	297.832	4.440	0	40	CIAB	
CCCOc1cccc(CNc2ccc(OC)cc2)c1	32119472	NTSZWWYTKOOUNG-UHFFFAOYSA-N	271.360	4.096	0	40	CIAB	
CC(C)=C[C@H]1[C@@H](C(=O)NCC2(c3ccccc3)CC2)C1(C)C	32898845	WRODKKSXCVUCAA-IRXDYDNUSA-N	297.442	4.073	0	40	CIAB	
CCCCNCc1cccn1Cc1ccccc1Cl	35293099	XMTTYYOTDUWNOZ-UHFFFAOYSA-N	276.811	4.080	0	40	CIAB	
O=C(NCc1ccco1)Nc1ccccc1-c1ccccc1	43329093	AANBPJXPWGZXAE-UHFFFAOYSA-N	292.338	4.268	0	40	CIAB	
C[C@@H](CCc1ccccc1)N[C@H](C)Cc1ccccc1	62169712	GDDSUMJFPAHCRT-DLBZAZTESA-N	267.416	4.229	0	40	CIAB	
Cc1ccc([C@H](C)N[C@@H](C)c2nc3ccccc3o2)o1	97111271	UTIABMHCNKERSE-RYUDHWBXSA-N	270.332	4.141	0	40	CIAB	
Cc1ccc(C)c([C@H](C)NC(=S)Nc2ncccc2C)c1	225538582	WCDNBIBACJBREG-AWEZNQCLSA-N	299.443	4.054	0	40	CIAB	
CC[C@H](NC(=O)Nc1ccccc1OC)c1ccccc1C	225770249	IRXDQAXUVCBYKP-HNNXBMFYSA-N	298.386	4.276	0	40	CIAB	
CC(C)c1cc(Br)c2c(c1)[C@@H](C)CC(=O)N2	225811986	GPTMIVMXWMQGFJ-QMMMGPOBSA-N	282.181	4.018	0	40	CIAB	
CCC1(NC(=S)Nc2ccc(C)cc2C)CCCC1	225841786	SUXPNZKKUXJOGY-UHFFFAOYSA-N	276.449	4.313	0	40	CIAB	
CCOc1ccc(NC(=S)NC2(C)CCCCC2)cc1	225848675	YMFABBAYQSZIGB-UHFFFAOYSA-N	292.448	4.095	0	40	CIAB	
CCc1cc(N)cc(Cl)c1N1[C@@H](C)CCC[C@H]1C	226315441	AVDRIEHHYPZMRX-PHIMTYICSA-N	266.816	4.252	0	40	CIAB	
ClC1(Cl)[C@@H]2[C@H]3[C@@H]([C@@H]4[C@H]5C[C@H]5[C@H]3C43CC3)C3(CC3)[C@@H]21	254730556	URSGRYIEODZBQM-XCARITLQSA-N	281.226	4.108	0	40	CIAB	biogenic,in-vitro
CCC(C)(C)C(=O)c1ccc(Br)c(C)c1	379896662	CSHHHQSRSSVWAD-UHFFFAOYSA-N	269.182	4.376	0	40	CIAB	
O=C(c1ccccc1C(F)(F)F)C(Cl)(Cl)Cl	382726226	QLAMNZRXMATONX-UHFFFAOYSA-N	291.483	4.258	0	40	CIAB	
CC(C)(C)c1ccc(C(=S)NCc2ccco2)cc1	408572591	KWFPZORDJDRWOI-UHFFFAOYSA-N	273.401	4.042	0	40	CIAB