smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOc1ccccc1-c1onc(-c2ccc(OC)cc2)c1C(=O)NC(C)C	774297	QPHZCUCUGLRIMS-UHFFFAOYSA-N	380.444	4.554	0	1	GJAF	
CCCCNC(=O)c1cc(Nc2ccc(OC)c(OC)c2)nc2ccccc12	4909636	VWQDMCZDPHKGMT-UHFFFAOYSA-N	379.460	4.526	0	1	GJAF	
COc1c2c(cc(O)c1-c1c(C)cc3cccc(OC)c3c1O)C[C@@H](C)N=C2C	13359353	RNIXEBRWBVAKGH-CYBMUJFWSA-N	391.467	4.997	0	1	GJAF	biogenic
CCC(CC)C[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@]1(O)CC	17000738	XQDQBYIIIBVIBX-LEDOBFOHSA-N	375.553	4.590	0	1	GJAF	
CCCCn1c2cc(C(F)(F)F)ccc2c2oc(C(=O)N3CCOCC3)cc21	26391637	KGJVFYGUZZWFEX-UHFFFAOYSA-N	394.393	4.679	0	1	GJAF	
C=Cc1ccc2c(c1)N1CCC[C@H](NC(=O)C(F)(F)F)[C@H]1c1ccccc1O2	29037493	XGDNTDROYVVSKP-HNAYVOBHSA-N	388.389	4.824	0	1	GJAF	
CN1CCC[C@H]1CCn1c(Cc2ccc(Br)cc2)nc2ccccc21	29131379	GPZRERIINHYUDV-SFHVURJKSA-N	398.348	4.874	0	1	GJAF	
CCOc1ccc(C[C@@H]2CN3C(=NC[C@@H]3CC)N2CC[C@@H]2C[C@H]3CC[C@@H]2C3)cc1	40936891	SLKULTFZRRHDRE-BVAFDOMYSA-N	395.591	4.589	0	1	GJAF	
Cc1cc(C)c(-c2[nH]ncc2C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1	220777580	CSBKNELOGCSGLS-UHFFFAOYSA-N	398.510	4.893	0	1	GJAF	
COc1ccc(-c2cc(C)cc3c2O[C@H](C2CCOCC2)C=C3O)cc1OC	222801689	RVKGQUJUMMUCKA-NRFANRHFSA-N	382.456	4.766	0	1	GJAF	in-vitro
OCc1ccccc1-c1cccc(-c2nc3cc(Br)cnc3[nH]2)c1	586895028	LMPVGNWKAACOQQ-UHFFFAOYSA-N	380.245	4.547	0	1	GJAF	
Fc1cc2[nH]c(-c3nc(Cl)cnc3Br)nc2cc1C(F)(F)F	587005229	DFLFBIGWMQBFMD-UHFFFAOYSA-N	395.541	4.594	0	1	GJAF	
CCOC(=O)[C@@H]1CCc2nc3c(C)ccc4c3c(c2[C@H]1C)-c1ccccc1C4=O	587098779	UGPMBAPJCVRKPI-LSDHHAIUSA-N	385.463	4.984	0	1	GJAF	
COc1cc(O)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c(OC)c1	587106565	JMDTZBXTUQVKQP-UHFFFAOYSA-N	383.403	4.836	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1coc3ccc(O)cc13)O2	587407174	ALTWTSXBDUKKBM-XMMPIXPASA-N	385.419	4.938	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CCCc4[nH]c5ccc(Cl)cc5c41)[C@@H](C2)C3=O	587421443	MLWDENBSVDTMNL-OYHNWAKOSA-N	379.843	4.809	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(C=O)c1Br)CC2=O	587455790	GAYSZTISMBWCMQ-KRWDZBQOSA-N	389.245	4.626	0	1	GJAF	
COC(=O)c1ccc2[nH]cc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2c1	587524916	MLMSSBJZZLQEOG-DEOSSOPVSA-N	389.451	4.714	0	1	GJAF	
CC[C@@]1(c2ccc(O)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587559122	WDLFJCGMNNWKAH-KNQAVFIVSA-N	380.371	4.504	0	1	GJAF	
C[C@]1(c2cc3cc(F)ccc3[nH]2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567790	FIQLRHZPDUAVBH-NFBKMPQASA-N	389.382	4.890	0	1	GJAF	
COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1C	587594598	OXZCMHCFXHAWCD-REWPJTCUSA-N	376.408	4.721	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1-c1c(Cl)cc(C(F)(F)F)c(F)c1F	587652214	YOBOHDSSQRPQSK-UHFFFAOYSA-N	395.114	4.990	0	1	GJAF	
COc1cc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)ccc1Cl	587656663	IEGKCIPXZHEDTD-UHFFFAOYSA-N	380.806	4.854	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(F)c(F)c(F)c2)N1	587714899	GKQIYMDNSWBFSC-CQLKUDPESA-N	388.202	4.803	0	1	GJAF	
CC(C)[C@]1(c2ccccc2N)N[C@H](C)Cc2ccc(F)c(Br)c21	587746543	GRJRKPHRNNUQBD-CWTRNNRKSA-N	377.301	4.604	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2N2CCCC2)N1	587768728	VZNLGWBKRTXLQC-RNODOKPDSA-N	389.312	4.812	0	1	GJAF	
COc1ccc2c(c1)CC[C@]1(C2)N[C@H](C)Cc2ccc(F)c(Br)c21	587811854	XMXYCBWHFQGYTP-MPBGBICISA-N	390.296	4.515	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4c(Cl)ccnc4[nH]3)c(O)c2)cc1OC	587927201	OYRNKZIKJNYYAF-UHFFFAOYSA-N	381.819	4.668	0	1	GJAF	
COc1cccc(-c2cc(O)cc(-c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)c2)c1	587933608	SHSDVVLDUQFHAK-UHFFFAOYSA-N	396.349	4.933	0	1	GJAF	
Cc1nn(C[C@]2(C)NC3(CC3)Cc3ccc(Br)cc32)c(C)c1Cl	961750917	QEUPOVWSWLYOJJ-KRWDZBQOSA-N	394.744	4.510	0	1	GJAF	
Cc1cc2c(cc1F)[C@@H](c1ccc(-c3ccc(CC(=O)O)cc3)cc1)NCC2	962303818	WNBIXEOAURXWNB-XMMPIXPASA-N	375.443	4.663	0	1	GJAF	
Cc1c(F)ccc2c1[C@@](C)(C1(C)CCN(C(=O)OC(C)(C)C)CC1)NCC2	962378675	UFYBDLJRTWTAIK-QFIPXVFZSA-N	376.516	4.532	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1cc(Br)ccc1C(=O)O	963244908	XWFBPRUZESLGIE-BFUOFWGJSA-N	388.305	4.893	0	1	GJAF	
CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4ccccc4)ccc3C)ccc2n1	1857640951	CNGDXEVWDQHPJH-UHFFFAOYSA-N	384.439	4.520	0	1	GJAF	
CN(C)c1cccc(CNc2nccc3[nH]c(-c4ccc(F)c(F)c4)nc23)c1	206058237	CHNNZLOUGXHXAQ-UHFFFAOYSA-N	379.414	4.581	0	3	GJAF	
COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccc(F)cc3)CC1)C2	1482650	MXYQBFFZAMEOHM-IBGZPJMESA-N	397.490	4.500	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C/c1ccccc1)C(=O)N2	6003331	RHDVSNUYCJRBKY-AJFKJGJJSA-N	391.555	4.872	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4C(=O)OC(C)(C)C)[C@@H]3CC[C@H]12	26396527	AENAMZRBTXTPMX-BKIXWFFKSA-N	389.580	4.808	0	1	GJAF	
COc1ccc(C(=O)N[C@@H]2[C@@H](C/C=C/CCCC(=O)O)C[C@H]3C[C@@H]2C3(C)C)cc1	26493091	IDZYUZFABNTGOM-LLLFEMLOSA-N	399.531	4.677	0	1	GJAF	
O=C1Nc2ccccc2[C@@H](c2ccccc2)N1C1CCN(Cc2ccncc2)CC1	28568084	VEIMQHRZTQKUIN-XMMPIXPASA-N	398.510	4.683	0	1	GJAF	
O=C1NC(=O)/C(=C/c2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)S1	45319767	DAENPSRIWBYLLN-NVNXTCNLSA-N	397.349	4.747	0	1	GJAF	
CCC/C=C1/OC(=O)C2=C[C@H]3CC[C@]21[C@@H](CCC)[C@@]31OC(=O)C2=C1CCC=C2	70455379	WEQUVWKUIZCSNI-ZEIIPINASA-N	380.484	4.922	0	1	GJAF	biogenic,in-vitro
O=[S@@](CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	73239722	YUXGGLCIOFCGBA-RUZDIDTESA-N	379.928	4.856	0	1	GJAF	
COc1cc(OC)cc(-c2cc3c(Nc4ccc(OC)c(O)c4)nccc3[nH]2)c1	82078241	FZZXAXZCTYFBGC-UHFFFAOYSA-N	391.427	4.705	0	1	GJAF	
Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)n1	95604169	IZARPTGZMISRHJ-UHFFFAOYSA-N	375.259	4.752	0	1	GJAF	
C[C@@H](NC(=O)[C@]1(C(F)(F)F)C[C@](C)(Cl)C1)c1ccc(Br)cc1	101446694	LEYXBSWEVKZDEW-OWYVNGRQSA-N	398.650	4.966	0	1	GJAF	
CCCOCC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N1CCCC1	103255861	DGRVIWVZZYTUJP-UHFFFAOYSA-N	384.524	4.576	0	1	GJAF	
C[C@@H](C(=O)Nc1ccc([C@@H]2CCNC2)cc1)c1cccc(C(=O)c2ccccc2)c1	117732046	PBSXTPCUNUKMLO-WZONZLPQSA-N	398.506	4.737	0	1	GJAF	
O=[S@](c1ccccc1)N1CCC2(CC1)O[C@@H](c1ccccc1)c1ccccc12	141799299	PJFGRRRPVXWWRU-FIPFOOKPSA-N	389.520	4.820	0	1	GJAF	
CCCCNC(=O)[C@@H]1c2ccccc2C(=O)N1C[C@@H](C)c1ccc(Cl)cc1	142354137	WUKUWTPQBFXVJN-QRWLVFNGSA-N	384.907	4.557	0	1	GJAF	
c1ccc(Cc2nc(-c3sc4ccccc4c3OC3CCNCC3)no2)cc1	169307407	MWKGIYALGQNIOH-UHFFFAOYSA-N	391.496	4.673	0	1	GJAF	
C[C@@H]1CC[C@@H]2[C@H](CCCCc3ccccc3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4	253645751	MPBSXQIDQGNTFQ-KHQZHAFUSA-N	384.516	4.856	0	1	GJAF	
CC(C)COc1cc2[nH]c(-c3ccc(CO)cc3)nc2cc1Br	586895278	CZTWKXCFPQKCNK-UHFFFAOYSA-N	375.266	4.520	0	1	GJAF	
CC(C)CCOc1cc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2cc1Br	586898925	LHRPJVKYGIHNNT-BETUJISGSA-N	381.314	4.769	0	1	GJAF	
O=C1CCc2cc3nc(-c4cc(Br)ccc4Cl)[nH]c3cc2N1	586980313	OUTQICJXSNBDSK-UHFFFAOYSA-N	376.641	4.531	0	1	GJAF	
CC(C)(C)OC(=O)N1CCc2scc(-c3nc4ccc(Cl)nc4[nH]3)c2C1	587031653	JXKNWZKNWKOJIR-UHFFFAOYSA-N	390.896	4.633	0	1	GJAF	
NC[C@H](Cc1ccc(Cl)cc1)c1nc2cc(Br)cc(Cl)c2[nH]1	587071094	VWRUOPVVCLVZSD-JTQLQIEISA-N	399.119	4.917	0	1	GJAF	
CC(C)(C)c1ccc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc2n1	587127543	WKZMCOYVKZHLDP-UHFFFAOYSA-N	375.354	4.697	0	1	GJAF	
Cc1cc(F)c2[nH]c(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)nc2c1	587154137	KCCUTAPRKJQIFN-UHFFFAOYSA-N	399.422	4.617	0	1	GJAF	
CCCOc1c(Cl)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC	587376309	RUDZQVDNJCLTKE-KRWDZBQOSA-N	375.852	4.735	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCc3ccccc3)c(Cl)n1)O2	587378690	DEWUGYBJJJUPNV-FQEVSTJZSA-N	394.858	4.911	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCSc3ccc(Br)cc31)O2	587412381	BIBZANVZDTZQEZ-SFHVURJKSA-N	390.302	4.696	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(F)c(O)c(Br)c1)CC2=O	587465564	IEKROIDRLFGEFF-INIZCTEOSA-N	395.224	4.658	0	1	GJAF	
Cc1ccc(F)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1F	587559658	YOEWRJNVEQJMBU-PGRDOPGGSA-N	382.362	4.856	0	1	GJAF	
COc1ccc([C@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587598136	ASTMXLALMBMBIJ-QPPBQGQZSA-N	388.419	4.668	0	1	GJAF	
CC(C)c1nc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cs1	587614105	RBOFHEHQYYOCNO-DYESRHJHSA-N	381.453	4.849	0	1	GJAF	
COC[C@@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587696208	DMDWLGWSWNFFMT-ZMZPIMSZSA-N	398.703	4.666	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cnn(C3CCCC3)c2)N1	587763500	JOUALUHRCHMJNL-HXPMCKFVSA-N	392.316	4.698	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cnc3ccoc3c2)N1	587778141	HWMWOHWUZXQMJW-MLCYQJTMSA-N	375.241	4.527	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(/C=C\c2ccc(C=O)cc2)N1	587815361	LVXZLQCZUPATAO-QCJWOHOXSA-N	388.280	4.864	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(F)c(F)c1	587862007	ZHESMVHPVVTKCZ-UHFFFAOYSA-N	382.288	4.544	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@]3(NCCc4cc(-c5ccccc5)ccc43)[C@H]2C1	962659927	BFRUFHAMXILNMQ-UWDQQESISA-N	390.527	4.581	0	1	GJAF	
COc1cc(N(CC2CC2)c2ccc(Cl)cc2)ccc1C(=O)[C@@H]1C[C@@H]1C(=O)O	1772622882	GSWNQVGRAVLHBA-MOPGFXCFSA-N	399.874	4.800	0	1	GJAF	
COc1ccc([C@@H](N)c2csc(NC(=O)Nc3ccccc3C(C)C)n2)cc1	1857612195	WESGXFDBLPXIBN-LJQANCHMSA-N	396.516	4.967	0	1	GJAF	
O=C(c1ccc(CN2CCCCC2)cc1)N1CCc2ccc(C(F)(F)F)cc21	1911581132	HMUBHOXKLMHJFI-UHFFFAOYSA-N	388.433	4.894	0	1	GJAF	
CC(C=C=C1C(C)(C)C[C@@H](O)C[C@@]1(C)O)=CC=CC(C)=CC=CC=C(C)CO	2356342187	LQTCGUQYHYMJBJ-FUVZYNQQSA-N	384.560	4.943	0	1	GJAF	
O[C@@H]1CN2CCCCC=CCCC3=C[C@H]4CN5CCCCC=CCC[C@@](C2)([C@H]14)[C@@H]35	2356604033	OMWMVWFWKDXXTO-NQUGZWMISA-N	396.619	4.547	0	1	GJAF	
Cc1ccnc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccccc3F)c2)c1	4631112	QSWMRVGVYRFISI-UHFFFAOYSA-N	383.810	4.687	0	3	GJAF	
Cc1ccnc(NC(=S)N2CCC(Nc3cccc(C(F)(F)F)c3)CC2)c1	95569711	QNJXIHNHLVGHKY-UHFFFAOYSA-N	394.466	4.682	0	3	GJAF	
C[C@H]1[C@@H](OC(=O)Nc2ccc(Cl)cc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13	205708574	WPYFDVJDGJVSRJ-BBTHKVSRSA-N	390.911	4.848	0	3	GJAF	
CCN(CC)C(=O)/C=C(\C)c1ccc(O[C@H](C)c2ccccc2)c(C(=O)O)c1	13782696	XMQHPUOEXQMLGR-FYPAKXHLSA-N	381.472	4.797	0	1	GJAF	
Fc1ccc2[nH]c3c(c2c1)[C@H]1CC[C@@H](C3)N1CCCN1Cc2ccccc2C1	27107173	MPKSTKAGDZAZCI-WMZHIEFXSA-N	375.491	4.775	0	1	GJAF	
O=C(Nc1cccc(OCc2ccc(-c3ccccc3)cc2)c1)[C@@H]1CCCNC1	42890250	XQDCSVCEZZSZDH-JOCHJYFZSA-N	386.495	4.871	0	1	GJAF	
Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(F)cn4)cc3)cn12	43078037	WFUOLLRAIUACIG-UHFFFAOYSA-N	386.430	4.974	0	1	GJAF	
N[C@@H]1CCCN(Cc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)C1	45194873	KLOSAQRSVMWIJF-JOCHJYFZSA-N	382.511	4.820	0	1	GJAF	
O=S(=O)(Cc1ccccc1)Nc1ccc2[nH]nc(/C=C/c3ccccc3)c2c1	49113537	GCKBOFRETXSMFP-ACCUITESSA-N	389.480	4.675	0	1	GJAF	
Clc1ccc(N2CCC(N3CCCC3)CC2)cc1-c1nc2ccccc2[nH]1	68250847	QFIPIZSYYZDIAP-UHFFFAOYSA-N	380.923	4.948	0	1	GJAF	
C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(F)c(F)c3)nn12	96284612	SQYNPZYBHGTSOY-ZDUSSCGKSA-N	387.393	4.770	0	1	GJAF	
O=C1N(c2ccc(-c3ccccc3)cc2)CCC12CCN(Cc1ccccn1)CC2	96286148	HMHNVIIXIHOLFQ-UHFFFAOYSA-N	397.522	4.768	0	1	GJAF	
c1ccc(-c2cc3ncc4c(-c5cccnc5)nn(-c5ccccc5)c4n3n2)cc1	96914393	BXXUWVIBGAEINL-UHFFFAOYSA-N	388.434	4.797	0	1	GJAF	
CC(C)(O)c1ccc2c(c1)CC[C@H]1[C@H]2CCCN1C(=O)c1ccc2c(c1)N=CC2	100620866	CDSRLOCYDNDFLB-GMAHTHKFSA-N	388.511	4.507	0	1	GJAF	
CCC[C@H](OC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)P(=O)(OC)OC	103212400	PVCRHHDYWIOISS-IINYFYTJSA-N	399.207	4.916	0	1	GJAF	
O=C1NCCc2[nH]c(-c3cccc4ccc(Oc5c(F)cccc5F)nc34)cc21	222361537	LZPLMBTYKYAPPN-UHFFFAOYSA-N	391.377	4.586	0	1	GJAF	
Cc1ccc(-c2cc(N)n3nc(-c4ccc(Br)cc4)cc3n2)cc1	473130941	NCBRGTQVDZMESE-UHFFFAOYSA-N	379.261	4.716	0	1	GJAF	
CC(C)(Oc1ccc(Br)cc1)c1nc2c(F)cnc(Cl)c2[nH]1	586997170	VHYOUVOICOWRSL-UHFFFAOYSA-N	384.636	4.827	0	1	GJAF	
Cc1ccc(C)c2[nH]c([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)nc12	586999622	ASZVBBZUHUXVPV-HNNXBMFYSA-N	383.293	4.666	0	1	GJAF	
FC1(F)Oc2cc3nc(-c4csc(-c5ccc6c(c5)CCO6)n4)[nH]c3cc2O1	587017538	MXBLHNDCSGRPHU-UHFFFAOYSA-N	399.378	4.610	0	1	GJAF	
Cc1ccc2nc([C@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1	587031852	PUQGKEVUQNGCSM-IYVNWDGISA-N	384.530	4.998	0	1	GJAF	
FC1(F)Oc2cc3nc([C@@H]4CCCN4Cc4ccc(Cl)cc4)[nH]c3cc2O1	587073126	CHAQHYMZJHYQLL-HNNXBMFYSA-N	391.805	4.875	0	1	GJAF	
Clc1ccc(C2=C[C@H](c3nc4ccc(Br)cc4[nH]3)ON2)cc1	587077028	QVGNIXCNKVCHFR-OAHLLOKOSA-N	376.641	4.596	0	1	GJAF	
Fc1c(Br)cc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2c1F	587115433	ONHXURUEIMGTJX-UHFFFAOYSA-N	378.098	4.684	0	1	GJAF	
C[C@@]1(c2cccc(O)c2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336255	SUPPGMMIMGJNQN-UGKGYDQZSA-N	382.362	4.650	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cc(Cl)ccc1N)[C@@H](C2)C3=O	587421637	VQRGFDYTNUUCPG-FDDCHVKYSA-N	391.854	4.622	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](Cc1ccc(F)cc1)(c1ccc(F)cc1)[C@@H](C2)C3=O	587428044	LKZMECQCJSWIGC-RDPSFJRHSA-N	392.401	4.859	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(Cc3ccccn3)c1C)CC2=O	587471460	QZCXWQWKHLSKSJ-HSZRJFAPSA-N	390.483	4.913	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3ccc(Cl)nc32)N1	587702711	FBKVSLYDJZGODI-YPMLDQLKSA-N	395.703	4.751	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(F)c(F)c(F)c2)N1	587714900	GKQIYMDNSWBFSC-QPFGOUBPSA-N	388.202	4.803	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OC(F)F)c2)N1	587720577	TVJALNCVVRGWAS-XXFAHNHDSA-N	386.211	4.813	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)c(O)c(Cl)c2)N1	587722129	QZMLXUQRUBDQLP-MLXNANBUSA-N	388.639	4.710	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(-c3ccccc3)[nH]2)N1	587794907	WGUITFHUXNMWQU-ZMZPIMSZSA-N	386.268	4.602	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(Cc3[nH]c4ccccc4c3C2)N1	587801421	GCPVGZDTZHGXAV-PRWKNARSSA-N	385.280	4.598	0	1	GJAF	
O=C1CCC(c2ccccc2)(c2nc3cc(Br)c(F)cc3[nH]2)CC1	587969870	AWNCWERTUPGEOH-UHFFFAOYSA-N	387.252	4.894	0	1	GJAF	
CC[C@H](C)n1cc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cn1	962960552	RXHRQVCTBGQEEQ-LIRRHRJNSA-N	393.453	4.614	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@@](C)(CCc3c(F)cc(Cl)cc3F)c3cccc1c32	963025194	JOXMZCWBNDFOMB-QKVFXAPYSA-N	390.861	4.520	0	1	GJAF	
C[C@@H]1CN(Cc2ccccc2)[C@H](C)[C@]2(C1)c1ccc(F)cc1C[C@@H]1CCCN12	963113326	QVXJNEMNESSLGQ-DDOGDFNNSA-N	378.535	4.972	0	1	GJAF	
COc1ccc(F)c(F)c1-c1cccc([C@H](CC(=O)O)c2nccs2)c1	1772647087	WHWHGNKHWDLBIR-ZDUSSCGKSA-N	375.396	4.704	0	1	GJAF	
COc1c(Cl)cc(C2=C(c3ccc(S(N)(=O)=O)cc3)CCC2)cc1Cl	13744284	DOPHVLMILOKUHS-UHFFFAOYSA-N	398.311	4.744	0	1	GJAF	
O=C1Nc2ccccc2C(c2ccccc2F)=N[C@H]1C[C@H]1CNc2ccccc21	28239805	OXSUDDPCTKVKFQ-NYHFZMIOSA-N	385.442	4.583	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)c1ccccc1Cn1cc(-c2ccncc2)cn1	28572050	ADANYDBBSQBDMY-UHFFFAOYSA-N	388.858	4.899	0	1	GJAF	
Cc1ccc([C@H]2CO[C@@](Cn3ccnc3)(c3ccc(Br)cc3)O2)cc1	28766685	KMZAWJQKQDNJHC-WOJBJXKFSA-N	399.288	4.595	0	1	GJAF	
Cc1[nH]c2ccc(O)cc2c1[C@H](C)CNC(=O)c1ccc(OC(F)(F)F)cc1	29040695	KVRQJGXJKXQRGR-LLVKDONJSA-N	392.377	4.614	0	1	GJAF	
Cc1cc(-c2ccccc2)ccc1OCC(=O)Cn1ccc2cc(C(=O)O)ccc21	49111350	OVEWXBGVUAZAHM-UHFFFAOYSA-N	399.446	4.963	0	1	GJAF	
O=C(NC[C@H](c1ccccc1)n1ccnc1)c1cccc2c1oc1ccccc12	70463126	BZKRWSFLZVRYME-OAQYLSRUSA-N	381.435	4.802	0	1	GJAF	
[O-][n+]1cc(CN(c2cccc(Cl)c2)c2ncccn2)c2ccc(F)c(F)c2c1	82156340	ICCJGMYUKMDUCK-UHFFFAOYSA-N	398.800	4.533	0	1	GJAF	
C[C@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cscn3)c2c1	95555500	FCRMGXYMDBDKTN-JTQLQIEISA-N	384.844	4.781	0	1	GJAF	
Cc1cc2c(cc1-n1c(N)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C	95592838	WWFKXOHNVWKPRM-UHFFFAOYSA-N	377.488	4.963	0	1	GJAF	
CC[C@H](CN)c1ccc(-c2c(O)cc(C)c3[nH]c(=O)c4sccc4c23)cc1	149766514	ONDHFIOKVDXRBG-CYBMUJFWSA-N	378.497	4.876	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCCCC(=O)N1Cc1ccc2ccccc2n1	167604747	RBVYTFBEONOABB-HXUWFJFHSA-N	390.483	4.896	0	1	GJAF	
CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OC(C)C)c3)oc2c1	169020000	XPFIHEYEZIDOCJ-AWEZNQCLSA-N	377.444	4.532	0	1	GJAF	
C[C@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O	169692141	VGRCPALIWBYEPM-ADVZOTMYSA-N	384.516	4.702	0	1	GJAF	
Cc1nn(CC(C)C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2	200974828	JGAKOXMSUKTZLQ-UHFFFAOYSA-N	379.435	4.652	0	1	GJAF	
Cc1ccc(NC(=O)CSCCc2nc3cccc(C(F)(F)F)c3[nH]2)cc1	586970518	LNRANCDYVGUTIL-UHFFFAOYSA-N	393.434	4.805	0	1	GJAF	
COC(=O)c1cccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586991530	KUARGALMXWATII-UHFFFAOYSA-N	381.387	4.605	0	1	GJAF	
CCOC(=O)Cc1ccc2nc([C@H](C)c3ccccc3C(F)(F)F)[nH]c2c1	587098134	NRVHAVQERGCECJ-GFCCVEGCSA-N	376.378	4.839	0	1	GJAF	
O=C(NCCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)OCc1ccccc1	587228042	FZPDLZLETMCCJE-UHFFFAOYSA-N	397.784	4.704	0	1	GJAF	
CCc1ccc(-c2nc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cs2)cc1	587448675	AZUNKDQEOJCPAM-IIBYNOLFSA-N	377.465	4.870	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc3cc(C)cc(C)c3nc1O)CC2=O	587486168	ALWXXXABQBNLKH-FQEVSTJZSA-N	377.440	4.922	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(C13C[C@H]4C[C@@H](CC(C(=O)O)(C4)C1)C3)CC2=O	587491433	VVVYFTFYNBZTMD-OZIBHEKBSA-N	398.499	4.740	0	1	GJAF	
COc1cc(C)ccc1OCc1nc2cc(Br)cc(Cl)c2[nH]1	587564798	YDJNTPDYNVXMDM-UHFFFAOYSA-N	381.657	4.875	0	1	GJAF	
CC(C)(C)c1ccc([C@@H]2C[C@@H]2C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1	587652701	ZQWAIZXJQQEVSH-HKUYNNGSSA-N	380.875	4.791	0	1	GJAF	
COc1cccc(F)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587719763	LUEZNCCNQWISOM-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
CCn1c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)nc2ccccc21	587756865	MOLVEZCLIDQYBR-BBATYDOGSA-N	388.284	4.581	0	1	GJAF	
COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(C(F)(F)F)cc(F)cc3[nH]2)cc1	587787978	YMSWLQBAOQJTJI-STQMWFEESA-N	378.325	4.664	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(COCc2ccccc2)N1	587801784	NLZUTKWDJDZURU-YJYMSZOUSA-N	378.285	4.554	0	1	GJAF	
CCCCO[C@@H]1C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1(C)C	587807023	BVPXQEBRXNAQAU-PEELUZDISA-N	384.333	4.933	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C(C)(C)O)cc2)N1	587829792	YBZOLELXODCCNL-MPBGBICISA-N	392.312	4.613	0	1	GJAF	
COc1cccc(C2(c3nc4c(C)c(Br)cnc4[nH]3)CCCC2)c1	587931427	PRWYAQYWPXKMSC-UHFFFAOYSA-N	386.293	4.898	0	1	GJAF	
COc1cc(C(C)=O)c(OC)n1CCOc1cc(C)c(Cl)cc1C(C)C	587943226	RBUFPDQXJJJBHB-UHFFFAOYSA-N	379.884	4.872	0	1	GJAF	
O=C(O)CCc1ccc(-c2cnc3cnc(-c4cccc(Cl)c4)cn23)cc1	653778412	PKEWWDQDVAMRAN-UHFFFAOYSA-N	377.831	4.734	0	1	GJAF	
Fc1cnc2[nH]cc([C@@H]3c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)c2c1	962628866	DCPVDPRWSYUWAH-RDPSFJRHSA-N	398.485	4.538	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@]2(C)CC(=O)Nc1ccccc1Br	963021587	JSRYQUSEXNOGMU-GOSISDBHSA-N	393.350	4.517	0	1	GJAF	
Cc1cc(O)ccc1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1	1857604238	CJTXBCFHJFHLFY-UHFFFAOYSA-N	381.403	4.582	0	1	GJAF	
CCOP(=O)(OCC)Oc1ccc(Cc2cc3ccccc3oc2=O)cc1	1911572878	ZRSLQVFUDQVRPU-UHFFFAOYSA-N	388.356	4.944	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](CCCCCCN(C)Cc1ccccc1)OC2=O	1911584236	UNBKKQWCMJPPGT-OAQYLSRUSA-N	397.515	4.998	0	1	GJAF	
O[C@H](CN1[C@H]2CC[C@@H]1CC(c1ccccc1)C2)c1cccc(Br)c1	13766709	OPZPEBWJFYVOEI-VCYXJBJXSA-N	386.333	4.893	0	1	GJAF	
Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12	26483055	OJBQXFFTQNUIEP-UHFFFAOYSA-N	391.345	4.848	0	1	GJAF	
Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(-c2cccc(F)c2)c1	29399887	NCFCNUVABQYMBW-UHFFFAOYSA-N	395.386	4.631	0	1	GJAF	
COc1ccc(Cn2cnc3c(/C=C/c4ccccc4)nc(Cl)nc32)cc1	45348572	UAGXVMOLLWFKTA-FMIVXFBMSA-N	376.847	4.707	0	1	GJAF	
CCCCCCOc1ccc(C(=O)c2c(C)c(CCC(=O)O)n(C)c2C)cc1	73390386	UDKDWHLHNMVHCJ-UHFFFAOYSA-N	385.504	4.849	0	1	GJAF	
Cc1ccc(CNc2ncnc3c2nc(CC(C)(C)C)n3C[C@H]2CCCO2)cc1	82179407	BLEBALLAXRWYPJ-GOSISDBHSA-N	393.535	4.514	0	1	GJAF	
Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1N1CC[C@H](N2CCC[C@@H]2C)C1	96929248	JMOHPUIWSVPCPK-UWJYYQICSA-N	397.950	4.964	0	1	GJAF	
CCC[C@@H]1CC(=O)C[C@@]23CCN(CC4CCC4)[C@H](Cc4ccc(OC)cc42)[C@@H]13	101751913	ACFWIFQYLDETOO-KXMWUTRISA-N	381.560	4.759	0	1	GJAF	
O=C(NCCCc1ccccc1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1	140251059	XCRNQJLUELDINB-UHFFFAOYSA-N	399.494	4.597	0	1	GJAF	
O=c1cc(CO)oc([C@@H]2C=C(c3ccc4ccccc4c3)Oc3ccccc32)c1O	299869893	VOUDCIGUERULLV-HXUWFJFHSA-N	398.414	4.556	0	1	GJAF	
Clc1ccccc1CCc1nc2cccc(I)c2[nH]1	587059787	VWRHZXCSMGOFEN-UHFFFAOYSA-N	382.632	4.606	0	1	GJAF	
NC(=S)Nc1cccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1	587209980	ZGRFKFIWBLXKRF-UHFFFAOYSA-N	381.460	4.769	0	1	GJAF	
Cc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2c1C	587239389	JZBLUSYOMHUONJ-TUVUNVSASA-N	399.535	4.735	0	1	GJAF	
O=C(/C=C/c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)Nc1ccccc1	587244307	NRSIGRZESIOSMB-VOTSOKGWSA-N	381.741	4.767	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCc3cc(Br)ccc31)CC2=O	587457599	LDSMALNXLMLZDS-FQEVSTJZSA-N	387.273	4.914	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(Cl)cc1)(c1ccn(C)n1)CC2=O	587460160	GHLIOXYJKDQPOZ-JOCHJYFZSA-N	396.874	4.641	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2	587473731	BUOWAOJDEASVHL-XMZFGDCGSA-N	391.511	4.591	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CC)(CP(=O)(OCC)OCC)CC2=O	587482742	DOLLHERFZXWFDP-IBGZPJMESA-N	384.409	4.725	0	1	GJAF	
O=C1C[C@H](c2c(-c3ccccc3)nc3ncccn23)Oc2c1ccc1c2CCCC1	587514682	IYJFMIMQMXXWJV-OAQYLSRUSA-N	395.462	4.982	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@@H]([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587515232	RKMSETWRHKJJCR-DYESRHJHSA-N	399.531	4.936	0	1	GJAF	
O=C1C[C@H](C2CCN(Cc3cccs3)CC2)Oc2c1ccc1c2CCCC1	587531023	IKTBDPYJVPVHGL-JOCHJYFZSA-N	381.541	4.873	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(=O)c2ccc(Cl)cc2)N1	587704426	UCHQIRFZVGZHBN-XTZNXHDOSA-N	396.687	4.874	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnn2C2CCCC2)N1	587759418	KXFFQQXAGIAJPG-VOJFVSQTSA-N	378.289	4.523	0	1	GJAF	
Cc1ccc2oc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2n1	587778671	OAQYCTZPVNELHD-WLRWDXFRSA-N	389.268	4.836	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3c(c2)CCCN3)N1	587793776	LCCNQHFOBSGKDX-YUNKPMOVSA-N	389.312	4.744	0	1	GJAF	
O=C(C[C@@]1(C(F)(F)F)NCCc2cc(-c3ccccc3)ccc21)C(F)(F)F	962662899	GJVXKBZTMMHVKG-QGZVFWFLSA-N	387.323	4.778	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@@]2(C)c1cn(-c2ccc(Cl)c(Cl)c2)nn1	963032844	VOHZTJJOGWEXTH-SFHVURJKSA-N	393.343	4.662	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@]12C[C@H]1CC[C@H]2N(C(=O)OC(C)(C)C)C1	963235031	FIGSVWYONWFAAN-WQNDALKBSA-N	384.564	4.958	0	1	GJAF	
CCC(C)(C)[C@@]1(c2ccccc2SC)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963509431	NHIFLIQMVZHLMN-SBUREZEXSA-N	399.556	4.701	0	1	GJAF	
CN1CCN([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1	1857618911	NXYAUMBWXZECSU-QFIPXVFZSA-N	395.591	4.719	0	1	GJAF	
CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]3COC(=O)[C@H]3CC[C@H]12	2356812468	BJTMSOORJUHSMU-WQJTZHSASA-N	376.537	4.752	0	1	GJAF	
COC(=O)c1cc(-c2cccc3c2sc2ccccc23)c(=O)n2c1CCC2	203460950	LOTXARPOOSGMFZ-UHFFFAOYSA-N	375.449	4.616	0	3	GJAF	
CCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c(=O)c2ccccc21	13678325	OZNIGHJFOUDOAH-UHFFFAOYSA-N	392.543	4.746	0	1	GJAF	
Cc1ccc[n+](CCCCCCCCCCCC[n+]2cccc(C)c2N)c1N	28865265	DNQLIUDHDIHUQA-UHFFFAOYSA-P	384.612	4.644	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1CC/C=C/CCC(=O)O	29462775	GAWVZNSZFMELTG-IOLJNHAMSA-N	384.516	4.702	0	1	GJAF	
CCOc1ccc(C(=O)Nc2cc3c(c(C(F)(F)F)c2)CCNC3)cc1Cl	33987813	JDBLMEAQOOKWAI-UHFFFAOYSA-N	398.812	4.656	0	1	GJAF	
Cc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCCO2	73224290	ZRQBUFWZLIUDMG-UHFFFAOYSA-N	379.485	4.737	0	1	GJAF	in-vitro
CCCCNc1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2ccc(F)cc2)n1	82136241	CJSZTMARFHAABL-DNVCBOLYSA-N	384.499	4.803	0	1	GJAF	
Cc1cccc(-c2nc(NC3CCCCC3)ncc2C(=O)N2CCCCC2)c1	82146154	FVETWUAINGNMCG-UHFFFAOYSA-N	378.520	4.823	0	1	GJAF	
O=C(c1nc2cc[nH]cc-2n1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12	101059424	RVUKZZMKNGMLAM-UHFFFAOYSA-N	386.842	4.797	0	1	GJAF	
COc1ccc(-c2cc(C(F)(F)F)c3c(O)n(-c4ccccc4)nc3n2)cc1	101664865	SCMNGOYDQVQYKB-UHFFFAOYSA-N	385.345	4.821	0	1	GJAF	
OC1=C2C(=Nc3nc(-c4cccc(O)c4)nn3[C@H]2c2ccccc2Cl)CCC1	103541812	HNXLOSUGPACLMK-IBGZPJMESA-N	392.846	4.976	0	1	GJAF	
O=C(O)c1cnn(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1C1CC1	115477483	XHFZINCQKYGCCN-UHFFFAOYSA-N	380.256	4.878	0	1	GJAF	
O=Nc1c([C@H]2C(=O)Nc3ccc(OC(F)(F)F)cc32)[nH]c2ccc(F)cc12	169723374	DMKBKAZVQRUOSI-ZDUSSCGKSA-N	379.269	4.688	0	1	GJAF	
COc1cccc2c(NCc3ccccc3)nc([C@@H]3c4ccccc4CN3C)nc12	219006604	BHWMMFLDSCQBHS-QHCPKHFHSA-N	396.494	4.785	0	1	GJAF	
Oc1ccc(-c2ccccc2-c2nc3c(F)cnc(Br)c3[nH]2)cc1	586899099	SXVIFNKNPUKWGM-UHFFFAOYSA-N	384.208	4.899	0	1	GJAF	
CC1(C)COc2c(-c3nc4c(Cl)c(Br)cnc4[nH]3)cccc21	586911164	FJNAEQXCKMKUDT-UHFFFAOYSA-N	378.657	4.711	0	1	GJAF	
CCOc1cc(/C=C/c2nc3ccc(O)cc3[nH]2)cc(Br)c1OC	586978376	PZUMHDQLJMZMQU-QPJJXVBHSA-N	389.249	4.609	0	1	GJAF	
Cc1ncc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(C)c1Br	586979328	WVAJUXYAQDBMHT-UHFFFAOYSA-N	386.171	4.903	0	1	GJAF	
Clc1cccc(/C=C\c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1Cl	587053273	BCEHLBCJEXPYMJ-ALCCZGGFSA-N	388.298	4.872	0	1	GJAF	
Cc1cc(Cl)ccc1OCCCc1nc2c(F)cnc(Br)c2[nH]1	587066143	JZQGFGACELISHA-UHFFFAOYSA-N	398.663	4.833	0	1	GJAF	
Clc1ccc(CN2CCC[C@H]2c2nc3c(Br)ccnc3[nH]2)cc1	587074700	VOYTTZCGDYEKRL-AWEZNQCLSA-N	391.700	4.711	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc(-c4ccc(Cl)nc4F)[nH]c3c2)cc1	587177514	KYMCGJBBPKJMRV-UHFFFAOYSA-N	397.793	4.996	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514236	WEJXCEPXPAKSJH-CVDCTZTESA-N	385.504	4.737	0	1	GJAF	
CCc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(CC)c1O	587610617	QVSDFEROPXAUBS-HYBUGGRVSA-N	390.435	4.926	0	1	GJAF	
Cc1ccc([C@]2(C3CCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1	587614591	CYMDPSGGCFOKMW-REWPJTCUSA-N	376.408	4.951	0	1	GJAF	
COc1cc(Cl)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587696811	FSUKDOQYHJMLJW-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
CC(C)C[C@]1(c2ccccn2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587772482	NZIRZKDACWLHQL-DJJJIMSYSA-N	377.301	4.807	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnc(-c3ccccc3)n2)N1	587774689	NWVYHRDLRLDWEY-BLVKFPJESA-N	398.279	4.669	0	1	GJAF	
Oc1nc2cc3nc(/C=C/c4ccc(OCc5ccccc5)cc4)[nH]c3cc2[nH]1	587785192	YIYAYVBNNRCFNL-DHZHZOJOSA-N	382.423	4.894	0	1	GJAF	
COc1cccc2[nH]cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c12	587800511	BDFBIBIEBQKWMK-DGIBIBHMSA-N	389.268	4.702	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(C(F)(F)F)cc1	587870616	FGOGZSWFHNSOMK-UHFFFAOYSA-N	378.325	4.795	0	1	GJAF	
COc1ccc2c(C(=O)CCN3CCC(Cc4ccccc4)CC3)c[nH]c2c1	1772645616	WXIDVLFYYIIQEL-UHFFFAOYSA-N	376.500	4.704	0	1	GJAF	
CC(C)NC(=O)[C@@]1(C)CCCN1C(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C	61928456	MVCOTTQIOQVJPF-XMMPIXPASA-N	384.564	4.555	0	3	GJAF	
O=C(O)c1ccc(CSc2nc3cccnc3n2Cc2cccc(F)c2)cc1	6751081	BZONKJWMEDGUNN-UHFFFAOYSA-N	393.443	4.609	0	1	GJAF	
COc1ccc(CNC(=O)c2ccc3nc(CCc4ccccc4)oc3c2)cc1	8611678	DBRUJPUXRDNIAL-UHFFFAOYSA-N	386.451	4.552	0	1	GJAF	
CC[C@@](OC)(C(=O)OC)c1cc(F)cc(OCc2ccc3ccccc3c2)c1	13733364	YOFHXPYZDXQNER-QHCPKHFHSA-N	382.431	4.983	0	1	GJAF	
CCCCC1=NC2(CCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1	13833565	FNLKLBNPUDPIHU-UHFFFAOYSA-N	390.483	4.905	0	1	GJAF	
CC1(C)CN=C2N(C1)c1ccccc1[C@]2(NC(=O)c1ccccc1)c1ccccc1	13884086	BREAZWUXTMBIOE-AREMUKBSSA-N	395.506	4.619	0	1	GJAF	
COc1cccc([C@H]2c3cc4c(cc3N=C3CC(C)(C)CC(=O)[C@@H]32)OCO4)c1	17860109	PFCACJPVFGVKCF-FCHUYYIVSA-N	377.440	4.647	0	1	GJAF	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCCN2C(=O)C(F)(F)F	26963812	KAIIHWJRRCUXFV-LBYDICTLSA-N	387.486	4.533	0	1	GJAF	
O[C@H]1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)N2CCC1CC2	28826452	KXKPQIMDGXZTDO-ZWULCIMOSA-N	378.903	4.770	0	1	GJAF	
CCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(N)=O)cc2)cc1	38496360	WNDFGWGYJHLBOW-UHFFFAOYSA-N	387.405	5.000	0	1	GJAF	
COc1ccc(C[C@H](C)[C@@H](C)Cc2cc(OC)c(OC)c(OC)c2)cc1OC	42965732	SDTABXKGPYKKJI-HOTGVXAUSA-N	388.504	4.787	0	1	GJAF	biogenic
CC(C)(C)C(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1	64274667	QGVIKUDGFJTXPE-KRWDZBQOSA-N	390.405	4.648	0	1	GJAF	
Cc1ccc([C@@H](O)c2nnc(Nc3cc(C(F)(F)F)ccc3F)s2)cc1	82078515	GWKINMIYTRKRAY-CQSZACIVSA-N	383.370	4.830	0	1	GJAF	
OC1(c2ccc(Cl)cc2)C[C@@H]2CC[C@H](C1)N2CCCOc1ccc(F)cc1	82149909	AWIYLVWAILOVMX-RLAPIPATSA-N	389.898	4.763	0	1	GJAF	
Cc1ccc(C2=NN(C3=NC(=O)CS3)[C@@H](c3cccc(Cl)c3)C2)cc1C	95580602	GTCMDSWLEXHQFN-GOSISDBHSA-N	383.904	4.737	0	1	GJAF	
COc1ccc(C2=C(OC(=O)N(C)C)C3=[N+](C=CC3)c3ccccc3S2)cc1	101369259	XIASFAIFEWRWNB-UHFFFAOYSA-N	393.488	4.870	0	1	GJAF	
CCCCC1([C@H](O)/C=C/[C@@H]2CCC(=O)[C@@H]2CCCCSCC(=O)O)CCC1	169315238	NLRQQCQAQVDBQZ-UAROFAIUSA-N	396.593	4.847	0	1	GJAF	
CCN(Cc1ccccn1)C(=O)Cc1c(-c2ccc(C)cc2)nc2cc(C)ccn12	199814162	AUNINMCWJJJEJY-UHFFFAOYSA-N	398.510	4.604	0	1	GJAF	
COc1cc(OC)c2[nH]c(/C=C\c3ccc(Br)c(OC)c3)nc2c1	586977911	VJNAFBNOMFWIFY-ALCCZGGFSA-N	389.249	4.522	0	1	GJAF	
Cc1oc2c(c1C(=O)O)-c1nc3ccc(O)c4c3c(c1CC2)-c1ccccc1C4=O	586992797	XHEQVSURHBBHQM-UHFFFAOYSA-N	397.386	4.517	0	1	GJAF	
COC(=O)c1cc2[nH]c([C@H](C)c3ccccc3C(F)(F)F)nc2cc1OC	587098728	UDEYVERDSOTZPI-SNVBAGLBSA-N	378.350	4.529	0	1	GJAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc3ncccc3c2[nH]1	587111437	CSJSFHLROMCPKT-HXUWFJFHSA-N	398.388	4.530	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(F)c(Br)cc1Cl)O2	587381031	FIMZNQXAFGJRMW-OAHLLOKOSA-N	384.632	4.839	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccccc1OCCc1ccccc1)[C@@H](C2)C3=O	587439439	APLJLIFJEHGCRW-NBGIEHNGSA-N	386.447	4.805	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc[nH]1)(c1cc(Cl)ccc1N)CC2=O	587462508	ONMAJJXVBNGVKQ-QFIPXVFZSA-N	396.874	4.817	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cn(C)nc1-c1ccc(F)cc1)CC2=O	587471263	KLOJREDHLOBACW-FQEVSTJZSA-N	380.419	4.591	0	1	GJAF	
O=C1C[C@H](c2c(C(F)(F)F)nc3sccn23)Oc2c1ccc1c2CCCC1	587509383	RWYXVEMFCWFJGG-CQSZACIVSA-N	392.402	5.000	0	1	GJAF	
Cn1nc(C(F)(F)F)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1Cl	587509474	SSJFRTGGLHXWJE-CYBMUJFWSA-N	384.785	4.678	0	1	GJAF	
C[C@]1(c2ccnc(C(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587552467	AEABRISNLHSPLV-LAUBAEHRSA-N	383.350	4.602	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCOc1cc(F)ccc12	587569085	KFMJRUMSCGVNFQ-REWPJTCUSA-N	392.382	4.561	0	1	GJAF	
Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1C1CC1	587580061	WWNRAZUWUCJXDL-NFBKMPQASA-N	375.424	4.848	0	1	GJAF	
O=C(NC1CC1)c1[nH]c2ccc(F)c(Cl)c2c1C(=O)c1ccc(Cl)cc1	587627816	CZNHADSGVIIOPX-UHFFFAOYSA-N	391.229	4.737	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(N)cc2)(C2CCC2)N1	587748232	VWPZCNHGUQRBPI-FKIZINRSSA-N	389.312	4.748	0	1	GJAF	
C[C@@H]1CCCN(CC(C)(C)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)C1	587763204	XQIYQZMRNVXRSN-PJIJBLCYSA-N	397.376	4.922	0	1	GJAF	
CC(=O)c1[nH]c(C)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587791785	NCISBARWESSKTK-ZRNGKTOUSA-N	393.300	4.533	0	1	GJAF	
COc1cc2c(cc1[C@H]1N[C@@H](C)Cc3cc(Br)c(F)cc31)CCC2	587805426	DYOARJAVWYVWGR-YBTHPKLGSA-N	390.296	4.709	0	1	GJAF	
Cc1cn2c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(C)nc2s1	587858213	ZNBGJGBAHUKOGM-ANRSDYALSA-N	394.313	4.538	0	1	GJAF	
COc1ccc(F)c(C(=O)N2CCC(C(=O)c3ccc(C(C)C)cc3)CC2)c1	1857604326	KFUHPWSNJUSCIT-UHFFFAOYSA-N	383.463	4.693	0	1	GJAF	
Oc1ccc(F)cc1-c1cncn1Cc1cc2cc(Br)ccc2[nH]1	1857629666	CYKQZXQSMNQYDL-UHFFFAOYSA-N	386.224	4.687	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1[C@@H]1CCC[C@@H](O)C1	1857767692	SJAJBAHCGJNBDA-DNQXCXABSA-N	396.575	4.895	0	1	GJAF	
CO[C@H](C=C(C)CC[C@@H](O)[C@]1(C)CCC(=O)O1)CC(C)=CCCc1ccoc1	2356655507	FADWJOIQAFPMNE-XJUOHMSHSA-N	390.520	4.747	0	1	GJAF	
Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@@H]2c2ccco2)cc1	61959017	DFTGMJURXUNZLJ-YJPZCFATSA-N	385.529	4.632	0	3	GJAF	
Cc1cccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C2CC2)c1	1364768	HAXTUTRIAOQBFJ-UHFFFAOYSA-N	375.472	4.650	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3ccccc3C)CC1)C2	3814285	UXCHLNWWKFZKMW-OAQYLSRUSA-N	393.527	4.670	0	1	GJAF	
CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(SC)cc1	27859877	CJMYCESOBUEIHX-FQEVSTJZSA-N	398.528	4.672	0	1	GJAF	
C[C@@](CO)(CCCC(=O)CCC[C@@](C)(CO)c1ccccc1)c1ccccc1	28464247	ZLSDDICVPOHWTB-DQEYMECFSA-N	382.544	4.797	0	1	GJAF	
CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(CC)cc1	28823158	IDTLQKORIRXNPU-OAHLLOKOSA-N	395.952	4.779	0	1	GJAF	
CC1(C)CCC[C@]2(C)[C@@H]3C[C@H](O)[C@]4(C)[C@@H](CO)C(CO)=CC[C@H]4[C@]3(C)CC[C@H]12	29558366	SEUIOGOFKGESPD-VUTHEHSISA-N	390.608	4.553	0	1	GJAF	
c1ccc(-c2oc3ncnc(NCCc4c[nH]cn4)c3c2-c2ccccc2)cc1	53313185	ZESPBXOCDIADDX-UHFFFAOYSA-N	381.439	4.935	0	1	GJAF	
CC1CCN(c2cc3nc(-c4ccccc4)nn(-c4ccccc4)c-3cc2=O)CC1	95573520	JFUODAOXAWKBQV-UHFFFAOYSA-N	396.494	4.636	0	1	GJAF	
CC[C@H](C)Sc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1cccnc1	100703364	HQVSZWNDHZRBQK-XHDPSFHLSA-N	382.489	4.682	0	1	GJAF	
CC(C)C[C@H]1C[C@@]2(CC[C@]3(C(C)C)C[C@@H]23)Oc2c(C=O)c(O)c(C=O)c(O)c21	100772656	DRQVGVASTZKOLP-VITDHJIUSA-N	386.488	4.830	0	1	GJAF	endogenous,in-man
CC(C)[C@H]1CC[C@H](C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1	101301760	BNAHRZBQOFOAKQ-BGYRXZFFSA-N	382.548	4.619	0	1	GJAF	
CSc1nc(N)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1ccc(F)cc1	103662095	WWGCEEYWKQACGR-AWEZNQCLSA-N	384.480	4.770	0	1	GJAF	
O=C(N/N=C/c1cc(Cl)c2ncccc2c1)[C@@H]1C[C@H]1c1cccc(Cl)c1	115598124	ALCREAVXVIVDFN-XTHCGWJVSA-N	384.266	4.795	0	1	GJAF	
NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)nc2n1	135947631	OCZLENVYJYOFND-UHFFFAOYSA-N	399.237	4.823	0	1	GJAF	
COc1cccc([C@@H](Cc2ccccc2)N2CCN(C3CCCCC3)CC2)c1	169317896	ASMLZGGQTADEGG-RUZDIDTESA-N	378.560	4.929	0	1	GJAF	
O=C1C[C@H](Sc2ccc3ccccc3c2)[C@H](NC(=O)Oc2ccccc2)C1	201443337	CREDABNJIPJMOM-RTWAWAEBSA-N	377.465	4.821	0	1	GJAF	
CCN1c2ccc(Cl)cc2CCc2cc(-c3cccc(C(N)=O)n3)ccc21	473125513	QLZVMWKHFUDCAB-UHFFFAOYSA-N	377.875	4.758	0	1	GJAF	
COC(=O)CCCCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(Cl)cc1	473135687	RTJIQNVMLFXIFM-FQEVSTJZSA-N	386.879	4.640	0	1	GJAF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(Br)cc(F)c2[nH]1	586962249	CQRLZKREAIBFIH-LLVKDONJSA-N	397.273	4.512	0	1	GJAF	
CCN1C(=O)C[C@@H](c2nc3ccc(C(C)(C)C)nc3[nH]2)[C@@H]1c1ccccc1Cl	587061580	OFOFWWYPSNAFTM-KUHUBIRLSA-N	396.922	4.986	0	1	GJAF	
Fc1c(Br)cc2nc(-c3ncccc3C(F)(F)F)[nH]c2c1F	587109530	XKYZZFNRFUHKSI-UHFFFAOYSA-N	378.098	4.684	0	1	GJAF	
O=C(O)c1cc(F)cc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c12	587111253	BRLAWLYUJMMSNH-UHFFFAOYSA-N	375.281	4.634	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)(c1ccc(Cl)cc1Cl)O2	587377680	XMUCPVIWGVNCFY-ROUKRRSUSA-N	391.298	4.820	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccc(C(=O)O)c(F)c3)cc1)O2	587386969	YINWPOGDXCCAMW-NRFANRHFSA-N	391.398	4.788	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccc(Br)cc1)(C1CC1)[C@@H](C2)C3=O	587418436	QFGKNNCNDBGBRJ-OXJNMPFZSA-N	385.257	4.511	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCN(Cc3ccccc3Cl)CC1)CC2=O	587460980	ICTJBUIJLWTJMT-UHFFFAOYSA-N	399.918	4.998	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12[C@H]1C[C@H]3C[C@@H]2C[C@@](Cl)(C3)C1	587543512	KQGJBAOMNWCRCX-NFRTUGSMSA-N	396.870	4.910	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCSc1ccc(F)cc12	587572265	USYLLFQFLAHIQU-SIKLNZKXSA-N	394.423	4.884	0	1	GJAF	
COc1ccc([C@H](C)[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587599369	FPZZRFJRZVMIOZ-JOGUKUGOSA-N	376.408	4.535	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OC(F)F)N1	587720590	TWEQBIHDGLMIQD-XXFAHNHDSA-N	386.211	4.813	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(F)cnc2Cl)N1	587732552	MUVLUAMXKPILLL-PWJLMRLQSA-N	387.655	4.573	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(C)(C)Oc3ccccc32)N1	587835061	UKTCBCNZCWJKRW-ODXCJYRJSA-N	390.296	4.927	0	1	GJAF	
FC(F)(F)[C@]1(Cc2ccccn2)NC2(CC2)Cc2ccc(Br)cc21	961329315	YDVNYXXXCGWDBI-QGZVFWFLSA-N	397.238	4.523	0	1	GJAF	
CCC[C@@H](C)CN1CCC2(CC1)c1ccsc1CCN2Cc1cccn1C	962399030	PJEVKQLIOAFWGR-LJQANCHMSA-N	385.621	4.872	0	1	GJAF	
CSc1ccc([C@H]2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)cc1	1857752419	OQQWRJDNABQZIU-KRWDZBQOSA-N	378.501	4.582	0	1	GJAF	
O=C(Nc1c(-c2ccc(C(F)(F)F)cc2)nc2ncccn12)c1ccccc1	203466008	GDJDYBINAYMLJO-UHFFFAOYSA-N	382.345	4.667	0	3	GJAF	
CC[C@@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(C(C)C)cc1	775664	NRHHFDVKRDNEKJ-QAPCUYQASA-N	386.536	4.899	0	1	GJAF	
CO[P@@](C)(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1	1643391	ZYBIYCYBPVQLCJ-XHCCPWGMSA-N	386.388	4.517	0	1	GJAF	
Nc1ccc2nc(SC/C=C/c3ccccc3)n(Cc3ccccc3)c(=O)c2c1	49071253	PWWMOWNNCNRJGY-KPKJPENVSA-N	399.519	4.833	0	1	GJAF	
C[C@@H](Cc1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)C(F)=C1CCCC1	49808000	SYTNSVGDEHOAHB-NSHDSACASA-N	398.887	4.770	0	1	GJAF	
NC(=O)Nc1sc(-c2ccc(Cl)cc2)cc1C(=O)NC1CCCCC1	64560497	DFMOKZMVVGNGJX-UHFFFAOYSA-N	377.897	4.622	0	1	GJAF	
CCOC(=O)c1c(N)cnc(Cc2c[nH]c3ccccc23)c1Nc1ccccc1	71319429	FHXILPQBVRWLSW-UHFFFAOYSA-N	386.455	4.656	0	1	GJAF	
O=C(NCc1ccccc1Cl)c1cnc(NCC2CC2)nc1-c1ccccc1	82133271	YMDOLIPBGXIMJH-UHFFFAOYSA-N	392.890	4.549	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1F	82150867	CXYYEOFHFNCTEG-UZLBHIALSA-N	396.510	4.582	0	1	GJAF	
Cc1nc2ccccc2n1C1C[C@H]2CC[C@H](C1)N2Cc1nccn1-c1ccccc1	101787293	SFUCMNBDNQPXLU-NHCUHLMSSA-N	397.526	4.899	0	1	GJAF	
COc1ccc(-c2cc([C@H](O)C[C@@H]3CCCCN3)c3cc(C)ccc3n2)cc1	169334616	JHHBCTFUAURJIK-MHECFPHRSA-N	376.500	4.784	0	1	GJAF	
O=C(c1ccccc1)c1ccc(NC(=O)c2cc(Br)ccc2O)cc1	473136938	VKKISIBRKRHMAW-UHFFFAOYSA-N	396.240	4.638	0	1	GJAF	
Cc1cc(Cl)cc2nc(C[C@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c12	587042465	KPIFRHQDZCFLMY-CQSZACIVSA-N	378.284	4.834	0	1	GJAF	
Cc1ccc2c(ccc3nc([C@@H](N)Cc4c[nH]c5cc(Cl)ccc45)[nH]c32)n1	587081152	WJDXXRYLCPNRED-INIZCTEOSA-N	375.863	4.797	0	1	GJAF	
CC(C)Oc1ccc2nc(-c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](C)N4)[nH]c2c1	587122725	DBZRKNKYLWNJGD-ZUZCIYMTSA-N	379.386	4.521	0	1	GJAF	
COc1ccc(F)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587339214	YGTHFKOBHGFXGE-GMAHTHKFSA-N	396.389	4.953	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)c(F)c1O)CC2=O	587466993	OZDNIYJUQWKQGC-HNNXBMFYSA-N	395.224	4.658	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OC(F)F)c1	587553640	GCYAYAABHSLOGT-PXNSSMCTSA-N	384.334	4.697	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccnc(-c2ccccc2)n1	587586250	JNGSFGDVOKAGJJ-OFNKIYASSA-N	396.402	4.552	0	1	GJAF	
CC1(C)Cc2cccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2O1	587614516	CBCRAFCCFPFNPR-AUSIDOKSSA-N	388.419	4.809	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(Cc3ccc(Cl)cc3C2)N1	587703411	YHSXGOCZIUQFTO-XTZNXHDOSA-N	380.688	4.770	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](Cc2ccccc2)(C(F)F)N1	587723053	VBDYDTLXAUVLFD-BBATYDOGSA-N	384.239	4.826	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@H]2c2cccnc2)N1	587779365	REXXCDDYHVICEK-YFROIQMUSA-N	375.285	4.680	0	1	GJAF	
CCCCO[C@@H]1C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1(C)C	587812983	SSQXKTWXDCBAQP-QHLBDZCJSA-N	384.333	4.933	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(C)cnc2NC(=O)C(C)(C)C)N1	962950698	HUFWMVAHHXKQHQ-QVKFZJNVSA-N	390.531	4.870	0	1	GJAF	
CN(C)C(=O)c1ccc(-c2cnc3cnc(-c4ccc(F)c(Cl)c4)cn23)cc1	1857614139	UEWPHQZNXIEJEK-UHFFFAOYSA-N	394.837	4.558	0	1	GJAF	
O=C1C[C@H](O)C[C@H](/C=C/c2c(Cl)cc(Cl)cc2-c2cccc(F)c2)O1	29482513	GFOPFSAUKIXHDS-YJQVQVLHSA-N	381.230	4.879	0	1	GJAF	
O=C1C(SCc2cccc(C(F)(F)F)c2)=C(O)CN1Cc1ccccc1	35847073	FEZCCDGJHXZRDY-UHFFFAOYSA-N	379.403	4.751	0	1	GJAF	
Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2ncccn2)c1	45255019	OADVPFIIBHJMPO-UHFFFAOYSA-N	392.768	4.772	0	1	GJAF	
CC[C@@H](C)Cn1c(-c2cccnc2)nc2c(NCc3ccc(C)cc3)ncnc21	82179201	SQECFYPLUPLPRL-MRXNPFEDSA-N	386.503	4.855	0	1	GJAF	
COc1ccc2nc(NCCCNCc3ccc(Cl)c(Cl)c3)oc2c1	84596286	YWLUMBZFAISSSJ-UHFFFAOYSA-N	380.275	4.735	0	1	GJAF	
CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(C)ccc2o1	84672533	UEPGUFCINZEGNJ-UHFFFAOYSA-N	379.489	4.652	0	1	GJAF	
CCS(=O)(=O)c1ccc2[nH]c(Oc3ccc(-c4ccccc4)cc3)nc2c1	95598233	ZCCCQZPSUNQXAK-UHFFFAOYSA-N	378.453	4.816	0	1	GJAF	
COc1ccc(Cl)cc1-c1nnc(SCC(=O)c2ccc(F)cc2)o1	96594180	CNORKZYAVYMVKT-UHFFFAOYSA-N	378.812	4.513	0	1	GJAF	
CC(C)C[C@H]1C[C@]2(CC[C@@]3(C(C)C)C[C@H]23)Oc2c(C=O)c(O)c(C=O)c(O)c21	104351598	DRQVGVASTZKOLP-JUYJCSSFSA-N	386.488	4.830	0	1	GJAF	in-man
Cn1nc(-c2ccccc2F)cc1-c1cnc(NC(=O)c2ccccc2F)s1	142571145	RTKDYXSOAIMJIP-UHFFFAOYSA-N	396.422	4.741	0	1	GJAF	
CCN[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21	202708231	SRPRXCJOSHAPFQ-FQEVSTJZSA-N	388.471	4.659	0	1	GJAF	
C[C@H](c1ccccc1)[C@H](O)/C=C\[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O	261177487	VGRCPALIWBYEPM-BHDZHBHDSA-N	384.516	4.702	0	1	GJAF	in-vitro
COc1cccc([S@@](=O)c2c(O)c(-c3cccnc3)cc3ccccc23)c1	299841113	XZLCFJMEOHNYQU-HHHXNRCGSA-N	375.449	4.783	0	1	GJAF	
Cc1ccc(-c2csc3ncnc(SCc4nc5ncc[nH]c-5n4)c23)cc1	587037547	GMZGPPSFKUNLQW-UHFFFAOYSA-N	390.497	4.577	0	1	GJAF	
CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2ccc([C@H](N)N=O)cc2[nH]1	587247470	MOOAWTSBZLGGLQ-HXUWFJFHSA-N	387.443	4.701	0	1	GJAF	
O=C1c2ccc(O)cc2OC2(CC(Oc3ccccc3)C2)[C@@H]1c1ccc(F)cc1	587358434	YDCWEEVVYKGLKR-HWDGFJGFSA-N	390.410	4.870	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1cccnc1)(c1cccc(Cl)c1)O2	587378402	OJIYCVLOQRZUGC-JOCHJYFZSA-N	378.859	4.729	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccnc(Cl)c1Cl	587551085	CUPCXCQSBVLDHR-KDOFPFPSSA-N	388.206	4.797	0	1	GJAF	
CC1=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(F)ccc2O1	587572219	UJBGTWMFGKWLTB-REWPJTCUSA-N	390.366	4.685	0	1	GJAF	
Cc1cc(C)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1CO	587606732	FSRJYCPSIXMMSA-ZJSXRUAMSA-N	390.435	4.513	0	1	GJAF	
CC[C@H](C)c1ccc(NC(=O)c2c(C)[nH]c3ccc(S(C)(=O)=O)cc23)cc1	587650710	ROMKOUIAUQHABZ-ZDUSSCGKSA-N	384.501	4.646	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(O)cc2Cl)N1	587691223	AALMUWZMXCITHJ-VVVCHXIZSA-N	384.676	4.745	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CSCc3c(F)cccc32)N1	587737699	GNHYAOZJHKASMN-YPMLDQLKSA-N	396.300	4.752	0	1	GJAF	
CC(C)n1nc(C2CC2)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587764442	PZDITHRKHXKZKG-NSPYISDASA-N	392.316	4.867	0	1	GJAF	
Cc1cc(CC[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C)n1	587768010	CDVJGVPFDVAZOJ-YJYMSZOUSA-N	377.301	4.808	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@@H]2c2ccccn2)N1	587769512	GOGTVTAVRYBXQW-TVZGQMOCSA-N	375.285	4.680	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nc3ccccc3o2)N1	587778140	KQBRSHUAUIZUOX-MLCYQJTMSA-N	375.241	4.527	0	1	GJAF	
COc1cc(/C=C/[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587805642	GVCOGODBZAFLEN-KXPYEKKKSA-N	392.268	4.591	0	1	GJAF	
Fc1cc([C@H]2NC3(CC3)Cc3ccc(Br)cc32)ccc1-n1cccn1	961748172	ITCBORMXRHCXSE-LJQANCHMSA-N	398.279	4.542	0	1	GJAF	
COc1ccc2c(c1)[C@H](c1ccc(NC(=O)OC(C)(C)C)nc1)N(C(C)C)CC2	962086948	DXJAVKHJYAKHMC-NRFANRHFSA-N	397.519	4.793	0	1	GJAF	
Cc1c2c(n(C)c1C)C(=O)[C@H]1[C@H](C2=O)C2(C)c3ccccc3C1(C)c1ccccc12	1653984	QROHZXSMRYXGEJ-AZZUFQGZSA-N	395.502	4.893	0	1	GJAF	
Oc1cc(NCCCNCc2cc(Cl)ccc2Cl)nc2ccccc12	13487758	GOIUMJYVEPHXAS-UHFFFAOYSA-N	376.287	4.839	0	1	GJAF	
Cn1c(=O)n(C)c2cc(-c3[nH]c(-c4cccs4)nc3-c3ccccc3)ccc21	14958456	BGHIDCKSJFHXNY-UHFFFAOYSA-N	386.480	4.663	0	1	GJAF	
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCCN2C(=O)C(F)(F)F	26969931	KAIIHWJRRCUXFV-VWODBBQFSA-N	387.486	4.533	0	1	GJAF	
CCCNc1nnc(Cc2c(Cl)cncc2Cl)c2ccc(OC)cc12	27196503	JHDASKCSVXZNSZ-UHFFFAOYSA-N	377.275	4.753	0	1	GJAF	
O=c1[nH]c(CCCN2CCC(c3ccc(F)cc3)CC2)nc2c(Cl)cccc12	28954795	NDFQKILREVNCLZ-UHFFFAOYSA-N	399.897	4.528	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	33820922	JFJYKYKVWBHRMG-LZDUVPLWSA-N	388.548	4.750	0	1	GJAF	
CCC(=O)Cc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1	96173970	KYENIVFRYORLJZ-UHFFFAOYSA-N	381.439	4.575	0	1	GJAF	
O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1	98185042	SXAOLYUXAFWLCI-UXFRTJKQSA-N	378.435	4.506	0	1	GJAF	
COC(=O)[C@H]1[C@@H](c2ccc(CCCCc3ccccc3)cc2)C[C@H]2CC[C@H]1N2C	100921395	WTXUQELELLOXJS-VPBXCIAMSA-N	391.555	4.991	0	1	GJAF	
CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OC(C)C)c3)oc2c1	169019921	XPFIHEYEZIDOCJ-CQSZACIVSA-N	377.444	4.532	0	1	GJAF	
COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4[C@H](C)[C@H]4[C@H](C2)N(C)CC[C@]314	169368940	CQDVKAKVXRIKJR-IHRRZLSRSA-N	386.495	4.542	0	1	GJAF	
COc1cc(F)c(-c2cccc([C@@H](CC(=O)O)c3nccs3)c2)cc1F	220886592	RDXANMBPIKXBEP-CQSZACIVSA-N	375.396	4.704	0	1	GJAF	
Oc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(O)cc4)ccn3)c2)cc1	238808799	BQTPIYWPQVIICF-UHFFFAOYSA-N	392.458	5.896	0	1	GJAF	
Brc1cnc(Br)c2[nH]c(/C=C/c3ccsc3)nc12	587026085	RBMMIYOCHSQVFH-OWOJBTEDSA-N	385.084	4.715	0	1	GJAF	
COc1cc2nc(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2cc1Cl	587044116	ZUFJDUQDUQCILL-HNNXBMFYSA-N	394.283	4.534	0	1	GJAF	
CC[C@@H](C)n1cc(Cl)c(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)n1	587080372	PHPFTCFRLDXQEE-RXMQYKEDSA-N	379.173	4.513	0	1	GJAF	
CC[C@H](C)n1cc(Cl)c(-c2nc3ncc(Br)c(Cl)c3[nH]2)n1	587081141	WHJKKXUYMUSOKR-LURJTMIESA-N	389.084	4.862	0	1	GJAF	
C[C@]1(COc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587347580	LNTPFNTVKLVBIQ-FYYLOGMGSA-N	378.399	4.728	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1coc3c(Cl)cc(Cl)cc3c1=O)O2	587380032	OHOUDOPVAUGJGA-MRXNPFEDSA-N	390.222	4.697	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(N3Cc4ccccc4C3=N)c1)O2	587398463	HMVMATHFFRTSBL-VWLOTQADSA-N	397.478	4.803	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Cl)cc(OC)c1OC)CC2=O	587458924	AOLHWCRUBJLGDL-QGZVFWFLSA-N	376.836	4.722	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](/C=C\N(C)C)(c1ccc(Cl)cc1)CC2=O	587462978	SDNATAGJXNINKT-MLUDITRGSA-N	385.891	4.934	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](C1CCN(Cc3ccccc3)CC1)CC2=O	587476638	WCZPTHHLBXJSTI-QHCPKHFHSA-N	379.500	4.591	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(CCC(C)C)c2ccccc21	587489871	WNWDHXZGIWRKQU-DEOSSOPVSA-N	393.483	4.598	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=COc3ccc(Cl)cc32)N1	587697129	LYIWXSNRFUYFQR-MGNBDDOMSA-N	394.671	4.926	0	1	GJAF	
CC(=O)c1[nH]c(C)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587791782	NCISBARWESSKTK-AYLIAGHASA-N	393.300	4.533	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(C)(C)C)(C2CC2)N1	587813370	BWIVDKOWOWAYQW-WLRWDXFRSA-N	382.317	4.733	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4ccnc(OC)c4[nH]3)c2C)c(OC)c1	587929014	JRSYXZZPKOYYLM-UHFFFAOYSA-N	375.428	4.626	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1ccc(-c3ccccc3Cl)o1)NCC2	962929657	VIFBBZXZUWVVSA-QHCPKHFHSA-N	394.902	4.711	0	1	GJAF	
CCCC[C@H](C(C)=O)[C@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962951038	FVEXSZMJGPGVLR-UZLBHIALSA-N	397.481	4.967	0	1	GJAF	
COc1ccc([C@@]2(c3ccc(Cl)cc3)NCCc3ccc(O)cc32)c(OC)c1	963327883	BBQBMQPGAAXNQY-HSZRJFAPSA-N	395.886	4.500	0	1	GJAF	
O[C@H]1[C@@H](Cc2ccccc2)CCC[C@]12C=Cc1c(cnn1-c1ccc(F)cc1)C2	1857584734	UZGZLEZWLBZYOI-BTZRARBUSA-N	388.486	4.971	0	1	GJAF	
CCCC[C@@H](CC)C(=O)Nc1nc2ccccn2c1C(=O)NC1CCCCC1	1857590580	DYQRXBSXEHWJBY-MRXNPFEDSA-N	384.524	4.552	0	1	GJAF	
CC[C@H](c1ccccc1)n1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1	1857656450	GECGVADGXPWZOI-QGZVFWFLSA-N	398.392	4.748	0	1	GJAF	
COc1ccc([C@@H]2O[C@H](c3cc(O)c(OC)c(OC)c3)[C@H](C)[C@@H]2C)cc1OC	2356563236	TYFWPLAMFOEDQF-IYMIQRSASA-N	388.460	4.511	0	1	GJAF	
COc1c2c(cc(O)c1-c1c(C)cc3cc(C)cc(OC)c3c1O)C[C@@H](C)N=C2	2356708130	FQNCOMCESLWXJZ-CQSZACIVSA-N	391.467	4.916	0	1	GJAF	
CC(C)C[C@H]1[C@@H](OCc2ccccc2)CO[S@](=O)N1[C@H](C)c1ccccc1	5850176	LYVCRTOMABRGLI-XBJOPHNTSA-N	387.545	4.659	0	1	GJAF	
Fc1ccc([C@@H]2NCCO[C@@]23CC[C@@H](c2ccccc2C(F)(F)F)CO3)cc1	13817717	SJKYOVFCBLAVEU-UIAACRFSSA-N	395.396	4.796	0	1	GJAF	
C[C@@H](CNS(=O)(=O)Cc1ccccc1)c1ccc(-c2ccccc2F)cc1	13835054	DMZPTGDMAOFQCJ-KRWDZBQOSA-N	383.488	4.716	0	1	GJAF	
c1nc(CC2CCN(CCCOc3ccc(OC4CCCCC4)cc3)CC2)c[nH]1	28570703	AJNLTWVTQIDWLF-UHFFFAOYSA-N	397.563	4.845	0	1	GJAF	
NC(=O)c1cccc(-c2cnc(CCCc3ccc(-c4ccccc4)cc3)o2)n1	29135762	ZRUPLLLHYVRUHQ-UHFFFAOYSA-N	383.451	4.678	0	1	GJAF	
COc1cccc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)c1	35996624	OLHYEMWEPZTOPS-UHFFFAOYSA-N	375.424	4.632	0	1	GJAF	
COc1ccc2c(c1)CCC1=C2[C@](O)(Cc2ccccc2)C[C@]2(C)[C@@H](O)CC[C@@H]12	45498432	WBLPXQORFCOYJN-LCGRTSHQSA-N	390.523	4.550	0	1	GJAF	
O=C(COc1cccc(-c2ccccc2)c1)Cn1ccc2cc(C(=O)O)ccc21	49046698	RXFJOLFIMWEYCI-UHFFFAOYSA-N	385.419	4.655	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2ccccc2F)n1	82150537	RSTMWNUQQSBDGD-UZLBHIALSA-N	398.526	4.683	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccccc2F)n1	82152757	NGZLQFIDEWIDIN-JYJNAYRXSA-N	384.499	4.611	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N(CC)Cc2cccc(C)c2)c(-c2ccco2)n1	82216563	OSDBCLMOBLDPPB-KRWDZBQOSA-N	392.503	4.918	0	1	GJAF	
CCCCCCCC[C@@H](C)C(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O	85948005	HEDXHFZUZSYLJP-MYYSRTQBSA-N	398.499	4.881	0	1	GJAF	biogenic
CC(=O)OCCCCCCCCCCCCC[C@H]1OC(=O)C(C)=C1C(=O)O	85996808	LXEBVCBNQMHCSK-GOSISDBHSA-N	382.497	4.557	0	1	GJAF	biogenic
Cc1nn(-c2ccccn2)c2c1[C@@H](c1ccncc1)C1=C(O)CC(C)(C)CC1=N2	102753044	NVNJSLNHYRZQJV-HXUWFJFHSA-N	385.471	4.821	0	1	GJAF	
CC1(C)CC2=Nc3nc(S)nc(O)c3[C@H](c3ccc(Cl)cc3)C2=C(O)C1	104115785	UBISNRJVDRKOPS-CYBMUJFWSA-N	387.892	4.974	0	1	GJAF	
COC[C@@H](C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3	113122681	CGFYYZDTAHYBCR-MRXNPFEDSA-N	381.497	4.883	0	1	GJAF	
O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCc4ccccc4C3)nc2c1	116233091	WGOOJGCSXFSODR-UHFFFAOYSA-N	381.435	4.558	0	1	GJAF	
O=C1CC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1	139147408	CMAUYGZSACSSCR-MRXNPFEDSA-N	397.434	4.818	0	1	GJAF	
CCOc1cccc(Nc2nc3cc(-c4nnn[nH]4)ccc3c3sccc23)c1	167713974	DQMGXNTWPUZQAR-UHFFFAOYSA-N	388.456	4.772	0	1	GJAF	
COc1cc(Br)c(CCNc2ccnc3ccccc23)cc1OC	169304974	HVDSIFNPCADXKA-UHFFFAOYSA-N	387.277	4.669	0	1	GJAF	
O=C(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)[C@H]1Cc2ccccc2O1	299852921	ZJFGIVCWJGWTDJ-CQSZACIVSA-N	375.268	4.666	0	1	GJAF	
COc1ccc(C=O)c2cc(-c3nc4c(C(F)(F)F)cc(F)cc4[nH]3)oc12	586903409	KHXZMRRMGPMIIW-UHFFFAOYSA-N	378.281	4.955	0	1	GJAF	
Cc1ccc(-c2nc(-c3nc4cnc(C(F)(F)F)[nH]c-4n3)c(C)s2)cc1	587013097	HNHMOJAFSKVGIK-UHFFFAOYSA-N	375.379	4.731	0	1	GJAF	
COc1ccc(C)cc1NCCCc1nc2cccc(OC(F)(F)F)c2[nH]1	587228889	JFPMGWLGFVDMNW-UHFFFAOYSA-N	379.382	4.823	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c[nH]c3c(C)c(Br)ccc13)O2	587379011	ZKBVPIBKCRJFMH-QGZVFWFLSA-N	385.261	4.836	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccccc1OCCN1CCCC1)CC2=O	587474874	KOTYJHHWPAMNAG-QHCPKHFHSA-N	395.499	4.526	0	1	GJAF	
O=C1C[C@@H](c2c(O)c(Cl)cc(Cl)c2O)Oc2c1ccc1c2CCCC1	587498325	MZBPARNCGJBZRG-HNNXBMFYSA-N	379.239	4.990	0	1	GJAF	
O=C1C[C@H](c2cc(F)c(O)c(Br)c2)Oc2c1ccc1c2CCCC1	587506137	MLPCPICPTNXQFI-QGZVFWFLSA-N	391.236	4.879	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC2(CC2)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587515288	RRLPRYBHDPTSIV-XMMPIXPASA-N	397.515	4.690	0	1	GJAF	
CCCCCN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587518232	CXVHZPUNVPXXHZ-VWLOTQADSA-N	389.495	4.963	0	1	GJAF	
C[C@]1([C@@]23C[C@@H]4C[C@H]2C[C@@H](C4)C3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587603517	PYFWYVWZMACMRA-ZHJJVXOWSA-N	376.452	4.939	0	1	GJAF	
CC(C)c1c(Cl)ncnc1-n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587658311	KYPORAHBEYBHGY-UHFFFAOYSA-N	394.837	4.759	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc(C(F)(F)F)cs2)N1	587717033	WRDCSOUQFDHGOS-PWCHPLFNSA-N	395.219	4.687	0	1	GJAF	
CO[C@H](c1ccccc1)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587794975	PSRXYMDDQMXHMR-GESALYCCSA-N	378.285	4.725	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1ccc(-c3ccccc3N)cc1)N(C)[C@H](C)C2	962561561	DFWRJUUNUDRQMY-VOIUYBSRSA-N	388.511	4.919	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@]1(CC[C@@H](c3ccc(C(F)(F)F)cc3)C1)NCC2	962923042	XYVMHZUIQKZFOV-FOIQADDNSA-N	377.454	4.871	0	1	GJAF	
CCCCN(C(=O)CCC(C)C)[C@H](C(=O)NC1CCCCC1)c1cccnc1	2356814907	CMJDJSOTYWTGJD-QFIPXVFZSA-N	387.568	4.637	0	1	GJAF	
CC[C@H](O)CNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1	13528396	XSGWRYUGJCUGNW-KRWDZBQOSA-N	376.435	4.614	0	1	GJAF	
CC(C)CC(C/C=C1\C[C@@](/C=C/C(=O)OC(C)(C)C)(CO)OC1=O)CC(C)C	13684028	AKVCUOZKJVRCQK-LNWDMNBMSA-N	394.552	4.587	0	1	GJAF	
Cc1cc(C)cc(NC(=O)Cc2ccc(O[C@@]3(C(=O)O)CCC[C@@H]3C)cc2)c1	27524474	MGIKVHDPYIMCJB-SBUREZEXSA-N	381.472	4.507	0	1	GJAF	
CC(C)c1ccc(O[C@](C)(COP(=O)(O)O)Cc2ccc(Cl)cc2)cc1	27526054	DBGLLUOODRDDHM-IBGZPJMESA-N	398.823	4.953	0	1	GJAF	
CC(=O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1	28473162	FQEVLKQDOYLXMG-UHFFFAOYSA-N	377.463	4.651	0	1	GJAF	
CCS(=O)(=O)Nc1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1	34168760	UJAMPHOXSOCEGY-UHFFFAOYSA-N	392.480	4.729	0	1	GJAF	
CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1	34635784	NUIFIDDTXFLIIH-UHFFFAOYSA-N	396.494	4.597	0	1	GJAF	
O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2c(F)ccc(F)c2c1=O	43178003	ZZDOXIXNNOKABO-UHFFFAOYSA-N	391.373	4.693	0	1	GJAF	
C[C@@H]1C[C@@H](Nc2cncc(Oc3cccc(N4CCOCC4)c3)n2)CC(C)(C)C1	82068738	PXUXLNXNMRIFES-QZTJIDSGSA-N	396.535	4.732	0	1	GJAF	
COc1cc(CCC(=O)CC(=O)CCC[C@H](C)Cc2ccc(O)cc2)ccc1O	85627207	RDJBNEQWJDHPKS-KRWDZBQOSA-N	398.499	4.616	0	1	GJAF	biogenic,in-vitro
COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccc(Cl)c3)ccc1O2	95576966	NKHRLQPRZCHQJE-QFIPXVFZSA-N	392.842	4.710	0	1	GJAF	
COC(=O)c1sc2cc(C)ccc2c1Nc1cc(OC)c(OC)c(OC)c1	95587410	IPPAPLQBBTUGOL-UHFFFAOYSA-N	387.457	4.766	0	1	GJAF	
CCOP(=O)(OCC)[C@H](CC)OC(=O)COc1ccc(Cl)cc1Cl	103212422	BJNSFJURBJFSFO-OAHLLOKOSA-N	399.207	4.918	0	1	GJAF	
CC(C)N[C@H](c1ccc(Cl)cc1)c1ccc(-c2ncnc3[nH]cnc23)cc1	103265714	ULSOWTDYCOZTGW-SFHVURJKSA-N	377.879	4.761	0	1	GJAF	
COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC(C)C)cc1O	104046550	ZWNIJTHEHONOCB-HXUWFJFHSA-N	399.487	4.797	0	1	GJAF	
O=C(N[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@H]21)c1ccc(Cl)cc1Cl	261114871	IPDDIRKMHXLCKE-XFQXTVEOSA-N	389.326	4.634	0	1	GJAF	
Nc1ccnc2[nH]c(-c3ccccc3OCc3ccc(Br)cc3)nc12	586998484	KWNAJYBRMUSSPU-UHFFFAOYSA-N	395.260	4.549	0	1	GJAF	
N=c1[nH]c(-c2cccc(-c3nc4cccc(OC(F)(F)F)c4[nH]3)c2)cs1	587022362	WKZJHBZLCJTMBW-UHFFFAOYSA-N	376.363	4.665	0	1	GJAF	
COC(=O)c1cccc2[nH]c(-c3noc(C)c3COc3ccccc3Cl)nc12	587062937	CVGRWTVWGCHRSA-UHFFFAOYSA-N	397.818	4.545	0	1	GJAF	
CCOC(=O)Cc1ccc2nc([C@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c2c1	587069015	HHFAMEUQFHLLPZ-CYBMUJFWSA-N	384.863	4.698	0	1	GJAF	
FC(F)(F)Sc1ccc(/C=C/c2nc3c(S)nc(S)nc3[nH]2)cc1	587122074	BIJBTHHGIGLEEQ-ZZXKWVIFSA-N	386.449	4.713	0	1	GJAF	
N[C@]1(c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)C[C@H]1c1ccccc1F	587157064	RPIJLVQDZRJYIV-XXFAHNHDSA-N	385.748	4.596	0	1	GJAF	
COC(=O)Nc1ccc(-c2nc3c(Br)cc(Cl)cc3[nH]2)cc1	587244261	ZHJIOGBKVCNSES-UHFFFAOYSA-N	380.629	4.824	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccc(OCc4ccccc4F)c1)[C@@H](C2)C3=O	587425805	HUPDKKNAFRCKIZ-CYFREDJKSA-N	390.410	4.902	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1coc3cc(C)cc(C)c3c1=O)CC2=O	587491149	NHIDDEWZYCVQHW-LJQANCHMSA-N	378.424	4.774	0	1	GJAF	
COc1ccc(Cl)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587550507	WTBLZZPCQGHPAQ-WIYYLYMNSA-N	382.799	4.757	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(F)c2ccoc12	587567212	CBDOSYRUVYYIKL-XMSQKQJNSA-N	376.339	4.980	0	1	GJAF	
Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(F)cc21	587568330	HOWKPYIVOGMMNT-REWPJTCUSA-N	389.382	4.726	0	1	GJAF	
COc1ccc([C@@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587598140	ASTMXLALMBMBIJ-XUZZJYLKSA-N	388.419	4.668	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc3ncoc23)N1	587778844	QYKROQBBLNRJHL-YPMLDQLKSA-N	375.241	4.527	0	1	GJAF	
COc1cccc2c1[C@@]1(CCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587805463	FOEWTBLSBFUUDS-FKIZINRSSA-N	390.296	4.711	0	1	GJAF	
CCC1(CC)[C@H](OC)[C@H](C)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587814478	ZRXYCTVDXWLDKV-SYXFDHTFSA-N	384.333	4.789	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C(C)(C)O)cc2)N1	587829794	YBZOLELXODCCNL-ODXCJYRJSA-N	392.312	4.613	0	1	GJAF	
COc1cccc(C(=O)c2ccc(-c3nc4c(Cl)ncc(F)c4[nH]3)cc2)c1	587933410	ZTKUEHQWNQTZLF-UHFFFAOYSA-N	381.794	4.657	0	1	GJAF	
Oc1cc(-c2cccc(Cl)c2)c(O)n1-c1cnc(Cc2ccc(F)cc2)nc1	587946755	XAJAFGOYGHAGHN-UHFFFAOYSA-N	395.821	4.729	0	1	GJAF	
Fc1ccc(NNC2=CCC[C@@]3(C2)c2ccc(F)cc2C[C@H]2CCCN23)cc1	963100881	LCDXUYZIWUBCFP-FYYLOGMGSA-N	381.470	4.865	0	1	GJAF	
Fc1cccc2c1[C@@H](c1nc3ccc(Br)cc3[nH]1)N1CCC[C@@H]1C2	963106410	ROUZOLZGEBVJQK-ACJLOTCBSA-N	386.268	4.574	0	1	GJAF	
C[C@H]1c2ccccc2N(Cc2ccccc2)C[C@@H](C)N1C(=O)Cc1cncs1	1772578344	YXSGURGUELFUTA-MSOLQXFVSA-N	391.540	4.684	0	1	GJAF	
CCc1nc2c(OCc3ccc(Cl)cc3)cccn2c1N(C)C(=O)C1CC1	61898099	UXLWFJOGHRJZFR-UHFFFAOYSA-N	383.879	4.502	0	3	GJAF	
C[C@@H](C(=O)NCc1ccccc1)n1c(-c2ccc3c(c2)CCO3)nc2ccccc21	95603709	LFPLSCOPXTUNNL-KRWDZBQOSA-N	397.478	4.516	0	3	GJAF	
CCCCCCC1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCCc1ccccc1F	4295080	XSNIRRFPKGNMSF-SFTDATJTSA-N	386.467	4.792	0	1	GJAF	
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C	9302318	PSGAAPLEWMOORI-REWCSXFESA-N	386.532	4.655	0	1	GJAF	
CCCCCOC1=C(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)Oc2ccccc21	13473341	ARAWMFVXKCGSKN-HXUWFJFHSA-N	382.412	4.552	0	1	GJAF	
COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1/C=C\CN(C)C	13766057	AAFLHUGZAQQWED-PLNGDYQASA-N	387.483	4.584	0	1	GJAF	
CCN(CC)C(=O)c1ccc(C(=C2C[C@@H]3CC[C@H](C2)N3)c2ccc(O)cc2)cc1	26256414	YFVXEAIWMFQVBV-SZPZYZBQSA-N	390.527	4.591	0	1	GJAF	
Oc1c(-c2nnc(Cc3ccc(F)cc3)o2)nc(-c2ccccc2)c2cccnc12	40864442	WAVJGSJSVSZKKY-UHFFFAOYSA-N	398.397	4.782	0	1	GJAF	
CCSC(=S)SCC(=O)c1ccc(C(=O)NCc2ccccc2)cc1	40934059	ORYRCWITJMCAJX-UHFFFAOYSA-N	389.567	4.571	0	1	GJAF	
O=C(C[C@@H]1C(=O)N(c2ccccc2)C[C@H]1Cc1ccccc1)Nc1ccccc1	72138190	KSWBLSIDSYZISA-OFNKIYASSA-N	384.479	4.537	0	1	GJAF	
O=C(CCc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2c(=O)s1	96905814	MCRDXGMMTOOMMQ-UHFFFAOYSA-N	379.268	4.535	0	1	GJAF	
CCOc1ccc([C@H]2C3=C(O)CCCC3=Nc3nc(SCC)nc(O)c32)cc1	100704461	YDFCBBNQWJOFLC-INIZCTEOSA-N	397.500	4.907	0	1	GJAF	
Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc4c(c3)CC(=O)N4)cc12	114711235	DKROOLIXUNRVQQ-UHFFFAOYSA-N	394.500	4.658	0	1	GJAF	
O=C(c1ccc(Oc2ncccc2C2=CCOCC2)cc1)c1nc2ccccc2[nH]1	143192826	NFPZPUXMBSJDNP-UHFFFAOYSA-N	397.434	4.785	0	1	GJAF	
CN(C(=O)C1CCCCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	150084833	ABOGTLKPNSXOHW-UHFFFAOYSA-N	383.332	4.542	0	1	GJAF	
O=C(O)c1ccc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)cc1	201578491	XKTODFJLZWCJKL-UHFFFAOYSA-N	399.805	4.900	0	1	GJAF	
Cc1cc2ccccc2n1-c1nc(NCc2ccccc2)c2cccc(CN)c2n1	218995123	JTWIIEUDMGYZGQ-UHFFFAOYSA-N	393.494	4.953	0	1	GJAF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H](OC(C)=O)C[C@]4(C)CC[C@H]32)C1	255282323	XXWONWKXQSOOPO-XNONYCQISA-N	376.537	4.893	0	1	GJAF	
O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3ccoc3)n2)CC1	299830124	WOHXDXWFCQNYHE-JCNLHEQBSA-N	377.444	4.707	0	1	GJAF	
O=Cc1cc(Br)cc(-c2nc3cc(F)cc(Br)c3[nH]2)c1	586981500	DHCFUOHKHNMEPK-UHFFFAOYSA-N	398.029	4.707	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@@H](c1cccnc1)CC3	586987419	ATAXKABKHUWOGR-AWEZNQCLSA-N	378.431	4.819	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)CCC[C@H]4c1nccn1C)-c1ccccc1C2=O	587097469	ITDVNWGTMVMQLO-GOSISDBHSA-N	379.463	4.956	0	1	GJAF	
N[C@@H](N=O)c1ccc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1	587149248	JCTORRWQQXQRBC-PMACEKPBSA-N	375.407	4.627	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3cc(F)c(O)cc32)[C@@H]1c1ccc(F)cc1	587338106	SWNCCBJRGSOGBU-FYYLOGMGSA-N	394.373	4.577	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(C)nn(-c3ccc(F)cc3)c1C)CC2=O	587472620	SDXKDNYWMREQDA-NRFANRHFSA-N	394.446	4.993	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OCCN3CCCC3)cc1)CC2=O	587474445	HARZEABDVBWTSY-QHCPKHFHSA-N	395.499	4.526	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCSCC3)cc1)CC2=O	587500751	VHWXKSGTMVWTCX-NRFANRHFSA-N	383.513	4.604	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(F)c(F)cc(F)c1F	587558139	QKJDKAGFNNXMHF-QRWLVFNGSA-N	390.288	4.652	0	1	GJAF	
Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1C1CC1	587580064	WWNRAZUWUCJXDL-REWPJTCUSA-N	375.424	4.848	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CCCCOc1ccccc1	587596378	OFZOMWCYOALTOL-IRLDBZIGSA-N	390.435	4.972	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2ccccc2c1O	587607301	HSPXOGMJPXNITL-GBXCKJPGSA-N	384.387	4.954	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1-c1c(F)cc(C(F)(F)F)cc1Cl	587652001	SKJNQHBBBQQCPZ-UHFFFAOYSA-N	377.124	4.850	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CSCc3c(F)cccc32)N1	587737697	GNHYAOZJHKASMN-MLCYQJTMSA-N	396.300	4.752	0	1	GJAF	
Cc1cccnc1[C@@]1(C(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587771452	LSTJQMGUQURJGV-DJJJIMSYSA-N	377.301	4.725	0	1	GJAF	
CCOc1ccc(C)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587801687	MZQPGKLYQZZSLS-HXPMCKFVSA-N	378.285	4.919	0	1	GJAF	
COc1cccc2c1[C@]1(CCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587808013	MSSBEOTWVHHZDA-MPBGBICISA-N	390.296	4.711	0	1	GJAF	
O=C1COc2cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)no3)ccc2N1	653767639	OBCMBQFYZRHRHV-UHFFFAOYSA-N	385.379	4.527	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(Cl)nc(N)n2-c2ccccc2)N1	962951835	VAFJKTWBCNTYRX-BFUOFWGJSA-N	391.906	4.603	0	1	GJAF	
CCC[C@@]1(CC(=O)C2CC2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962962156	WAONBFVRCSASTG-NRFANRHFSA-N	395.465	4.721	0	1	GJAF	
C[C@H](CCc1ccccc1)[C@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962983004	YDUKHYAPSDLKKT-CYXMAGCYSA-N	379.834	4.527	0	1	GJAF	
CCOC(=O)C[C@]1(c2ccc(Cl)s2)c2c(F)cccc2C[C@H]2CCCN21	963111110	REZVGNAWQDFREC-VLIAUNLRSA-N	393.911	4.758	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1ccc(-c2ccc(F)cc2F)nc1	963614651	YCAOIJHYSISXPI-NPMABZOXSA-N	396.437	4.668	0	1	GJAF	
Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1C1=CC[C@@H](O)CC1	1857613589	RSGUSLDUYFPARF-HXUWFJFHSA-N	397.478	4.593	0	1	GJAF	
COc1ccccc1SC[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1	1911577981	QOYLBEIHERQYEH-QATBIIFWSA-N	397.584	4.550	0	1	GJAF	
CC1=CC[C@@]2(CC1)Cc1c(O)c(C=O)c(O)c(C(=O)CC(C)C)c1OC2(C)C	2356554660	UTQZAZCYMKJKLX-HSZRJFAPSA-N	386.488	4.969	0	1	GJAF	
Cc1ccc(CN2CCOc3ccc([C@H](O)CCc4ccccc4)cc3C2)o1	11787236	TXFBDJUNEOYEOV-HSZRJFAPSA-N	377.484	4.649	0	1	GJAF	
O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(F)cc1	13761293	ZMIZVKRFEHRMPK-AATRIKPKSA-N	393.201	4.964	0	1	GJAF	
CC(C)(C)OC(=O)Nc1ccc(-c2cc(/C=C3\CN4CCC3CC4)on2)cc1	26715991	PWWIFONZRLYSFR-SFQUDFHCSA-N	381.476	4.798	0	1	GJAF	
COc1ccc2c(c1)-c1nc(N)c(CN)c(-c3ccc(Cl)cc3Cl)c1C2	27212212	TZNDQPCMOIDMRB-UHFFFAOYSA-N	386.282	4.676	0	1	GJAF	
C[C@]1(O)CC(=O)O[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)C1	27518081	VBAPMZIORRXFTR-VGOFRKELSA-N	395.480	4.557	0	1	GJAF	
COc1ccc2c(c1)CCC=C2CCCN1CCc2cc(OC)c(OC)cc2C1	29059994	CIZNGVIPVFMLRQ-UHFFFAOYSA-N	393.527	4.881	0	1	GJAF	
O=C(Nc1ccccc1)NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1	29123308	BBCPRDBWRQVCQW-UHFFFAOYSA-N	377.463	4.765	0	1	GJAF	
CCCc1c(Cl)c(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)CC3=O	29133109	ZDEIHXNQAJHREG-SNVBAGLBSA-N	388.847	4.937	0	1	GJAF	
COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Cl)cnn1C	38225145	UKZQBKVXASGHBG-UHFFFAOYSA-N	392.793	4.671	0	1	GJAF	
CCOC(=O)c1sc(-c2nc3ccccc3n2Cc2ccccc2)nc1C	66101966	BGCTWBAKUYYGQQ-UHFFFAOYSA-N	377.469	4.693	0	1	GJAF	
CC1(C)Oc2cc(C(=O)c3cc4ccccc4o3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21	84655259	MLBJYLPPYAMMMF-BRWVUGGUSA-N	392.451	4.785	0	1	GJAF	
CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccccc12	84672377	FMYCCMUATOKUPY-UHFFFAOYSA-N	375.516	4.693	0	1	GJAF	
CCOC(=O)Nc1cc(NC(=O)c2ccccc2)c2nc(-c3ccco3)[nH]c2c1	96928342	MQTSDICOFFOMGG-UHFFFAOYSA-N	390.399	4.644	0	1	GJAF	
COc1ccc2cccc(CCNC(=O)N3CCC(c4ccccc4)CC3)c2c1	169312009	BOTGPJSDDXSGLI-UHFFFAOYSA-N	388.511	4.980	0	1	GJAF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccc(Br)c(F)c2[nH]1	586963455	ODBCOQUVWKKXOR-JTQLQIEISA-N	397.273	4.512	0	1	GJAF	
CC[C@@H](Oc1ccccc1Cl)c1nc2ccc(CN3CCOCC3)cc2[nH]1	587061994	NERWZCPNOSERLF-LJQANCHMSA-N	385.895	4.579	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2ccc(O)cc2[nH]1)c1cccc(Cl)c1	587071219	KRTRVZSTMUDKBW-MRXNPFEDSA-N	387.867	4.730	0	1	GJAF	
C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cccc(C(F)(F)F)c4[nH]3)cc2N1	587127097	RMUIKNCQQCCYHI-RDDDGLTNSA-N	389.303	4.753	0	1	GJAF	
CC(C)[C@H](c1nc2c(F)c(F)c(F)c(F)c2[nH]1)N(C)C(=O)OC(C)(C)C	587197812	PCVPUHBJSJPSII-CQSZACIVSA-N	375.366	4.683	0	1	GJAF	
CNc1ccccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332198	CMAIYIYHGJUVGD-GMAHTHKFSA-N	377.415	4.847	0	1	GJAF	
C[C@]1(CCN2CCCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587342938	HZBXSVCJZWPGDH-JTHBVZDNSA-N	383.463	4.525	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N(C)C)(c1ccc(Cl)cc1Cl)O2	587377683	XMUCPVIWGVNCFY-YJJPMGAVSA-N	391.298	4.820	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccccc1OCc1ccc(F)cc1)[C@@H](C2)C3=O	587427993	KYFXRVGDKJGMNX-YADARESESA-N	390.410	4.902	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1csc(-c4csc(C)n4)c1)[C@@H](C2)C3=O	587450282	IJCOMJCIFDVMGM-XOBRGWDASA-N	383.494	4.851	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cnn(-c3ccccc3C)c1)CC2=O	587474152	CHLWAJMORBQAAE-QHCPKHFHSA-N	376.456	4.719	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCN(c3ccc(CC)cc3)CC1)CC2=O	587477370	XPQAOPKJSNBWBQ-UHFFFAOYSA-N	379.500	4.912	0	1	GJAF	
COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1SC	587613280	NUGQWPRSBRZZAA-UGKGYDQZSA-N	394.448	4.826	0	1	GJAF	
C[C@]1(c2cnc3ccsc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587617500	JUVFQNYHBOYWIG-SIKLNZKXSA-N	389.432	4.879	0	1	GJAF	
COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1Cl	587692255	KBLDYWMLTDGINJ-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
COCC[C@@]1(c2ccc(F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587733776	SJNZCDVJJAONIT-BUXKBTBVSA-N	396.275	4.542	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@H]2[C@H]2CCCN2C)N1	587759909	ILLNNKIRXBSQJU-YBLQJDFOSA-N	395.360	4.602	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc3ccccc3cn2)N1	587778961	PGJOZIOZZSBZKY-FKIZINRSSA-N	385.280	4.934	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C[C@@H](C)C(=O)OC(C)(C)C)N1	587797376	WNYJHJAWQSVDKR-UVWXRNBGSA-N	386.305	4.531	0	1	GJAF	
COc1ccc(C[C@H](C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1OC	587927028	QVMSBLIQOGJFPI-NSHDSACASA-N	380.366	4.825	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc(Br)cc(F)c2[nH]1	587929096	FVNCERUPBJIIBL-SGTLLEGYSA-N	375.241	4.918	0	1	GJAF	
Cc1ccc([C@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cn1	961782713	ZLNVSVNJVBOVJI-XMMPIXPASA-N	393.531	4.805	0	1	GJAF	
C[C@H]1CCCCC[C@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12	962929816	UPNRVZVOBVCERK-GNOCETLISA-N	381.472	4.579	0	1	GJAF	
Clc1cc(Cl)c2c(c1)[C@](c1ccc(Cl)nc1)(c1nccs1)NCC2	963103856	GWFJBXZNUIQTKP-QGZVFWFLSA-N	396.730	4.936	0	1	GJAF	
CSc1ccc([C@@]2(CCC(=O)O)NCCc3c(Cl)cc(Cl)cc32)cc1	963114208	XTDDGQOKTONRJE-LJQANCHMSA-N	396.339	4.969	0	1	GJAF	
CCn1c2ccccc2c2cc(C(=O)C(=O)Nc3ccc(N(C)C)cc3)ccc21	1772620525	QRLGMUBGYJCFLB-UHFFFAOYSA-N	385.467	4.702	0	1	GJAF	
CCCc1[nH]nc2c1[C@@H](c1ccccc1OC)c1c(nc3c(c1N)CCCC3)O2	1772632874	ONQMLIIWROLLRZ-GOSISDBHSA-N	390.487	4.513	0	1	GJAF	
CC[C@@H]1Cn2c(-c3ccc(Cl)c(OC)c3)nc(-c3ccnc(C)c3)c2CCO1	1772655964	CBALADWGHINQPP-QGZVFWFLSA-N	397.906	4.934	0	1	GJAF	
O=[S@@](Cc1[nH]c2ccccc2c1[S@@](=O)c1ccccc1)c1ccccc1	6582371	AMRCRTWECQWVMW-CLJLJLNGSA-N	379.506	4.642	0	1	GJAF	
COC(=O)C1=C(c2ccc(O)cc2)[C@H]2O[C@@H]1C(c1ccccc1)=C2c1ccccc1	13675764	RWGIXXJAEMQTPD-LOSJGSFVSA-N	396.442	4.711	0	1	GJAF	
OC(O)(CCCCCNc1c2c(nc3ccccc13)CCCCC2)C(F)(F)F	13864109	NVOLHYFQYNFBIO-UHFFFAOYSA-N	396.453	4.719	0	1	GJAF	
C=C[C@@]1(C)[C@@H](N=C=S)C2=C3C(=O)Nc4cccc(c43)C(C)(C)[C@H]2C[C@H]1Cl	14422147	POWOOZMDXKYYOK-OVQDYUAZSA-N	384.932	4.975	0	1	GJAF	biogenic
Nc1ccccc1NC(=O)c1ccc(CNc2cc(-c3ccccc3)[nH]n2)cc1	29037208	HXMXNJWVDJDXHL-UHFFFAOYSA-N	383.455	4.523	0	1	GJAF	
CC(C)Cc1ccc([C@@H](C)c2nnc3sc(-c4ccccc4N)nn23)cc1	40950302	LBNQNAYXECKZBD-CQSZACIVSA-N	377.517	4.785	0	1	GJAF	
Cc1ccccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(C4CC4)n3C)c2O1	49088844	LMNXQFNTBXNKBE-FQEVSTJZSA-N	389.499	4.527	0	1	GJAF	
O=C(C[C@H]1C(=O)N(Cc2ccccc2)C[C@H]1Cc1ccccc1)Nc1ccccc1	72101750	XXIAYZNJGJLRGN-ISKFKSNPSA-N	398.506	4.533	0	1	GJAF	
CN(C(=O)c1cnc(N2CCCCC2)nc1-c1ccc(F)cc1)C1CCCCC1	82139874	IRWVTMGNLVMSDV-UHFFFAOYSA-N	396.510	4.678	0	1	GJAF	
CCC(CC)c1nc2c(NC[C@@H](C)c3ccccc3)ncnc2n1CCOC	82188782	CTHLHHOODXUJCE-MRXNPFEDSA-N	381.524	4.592	0	1	GJAF	
CCOc1cccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1	139823787	XLOFPEOSUCLBOZ-UHFFFAOYSA-N	382.467	4.694	0	1	GJAF	
O=S1(=O)Nc2c(ccc3c(C(F)(F)F)ccnc23)-c2cc(Cl)ccc21	201618313	QXQYNDZPBRKKPB-UHFFFAOYSA-N	384.766	4.688	0	1	GJAF	
CNCCN1CCC(c2ccc3[nH]c(-c4cccc(OC)c4)c(C)c3c2)CC1	202422861	PBWOYZALOXLQQU-UHFFFAOYSA-N	377.532	4.551	0	1	GJAF	
O=[S@@](Cc1nc2cc(Cl)cnc2[nH]1)C(c1ccccc1)c1ccccc1	586961562	VXOZDVGJDFGROA-SANMLTNESA-N	381.888	4.650	0	1	GJAF	
Clc1ccc(-n2cccc2)cc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1	587052499	CNMFZEZIXUNWPB-UHFFFAOYSA-N	392.890	4.506	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3ccccc3C(=O)c3ccc(F)cc3)[nH]c2c1	587162802	JMSYRXWHBNYBCI-UHFFFAOYSA-N	388.398	4.777	0	1	GJAF	
CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc(Cl)ncc3[nH]2)c(C2CC2)n1	587229239	CEQCWTBNNFTSFM-UHFFFAOYSA-N	399.882	4.575	0	1	GJAF	
CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc(Cl)cnc3[nH]2)c(C2CC2)n1	587229973	NZALPFKPLNMVQF-UHFFFAOYSA-N	399.882	4.575	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccccc1NC(=O)OC(C)(C)C)[C@@H](C2)C3=O	587433799	WRLFBZWONCLBNJ-YWZLYKJASA-N	381.428	4.531	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C(=O)O)(c1sc3ccccc3c1C)CC2=O	587497993	XURLZBDPGUWWCR-JOCHJYFZSA-N	396.464	4.813	0	1	GJAF	
C[C@]1(c2cnn(-c3ccccc3F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587506451	SVRLKXLYZKQLSG-HSZRJFAPSA-N	376.431	4.771	0	1	GJAF	
O=C(O)CCn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587516928	XMYWKOMSUPXKGF-JOCHJYFZSA-N	389.451	4.701	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H]2C[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@H]2C1	587518496	JLWYICSTKWTRTO-XHNJZIHCSA-N	397.515	4.546	0	1	GJAF	
COc1cc(C)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(OC)c1OC	587521788	CMLDZZYPXXVAIG-GOSISDBHSA-N	382.456	4.606	0	1	GJAF	
CCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F	587559062	VOBZRKVDUXPRQE-NZQKXSOJSA-N	394.398	4.807	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2cccnc2cc1F	587571915	SGAMLGOHYYESOJ-REWPJTCUSA-N	387.366	4.782	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc(C(F)(F)F)cs2)N1	587711129	GEFVEUGRWJDCJJ-QTTZVWFDSA-N	395.219	4.687	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OC(F)F)cc2)N1	587722501	ZEVZJGWBHADZNP-XXFAHNHDSA-N	386.211	4.813	0	1	GJAF	
CC(C)n1nc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C1CC1	587766859	XOKPNQNWIJDTQL-WYRIXSBYSA-N	392.316	4.867	0	1	GJAF	
CCC[C@@]1(c2ncccc2C)N[C@H](C)Cc2ccc(F)c(Br)c21	587772102	NMJOUQCZHRMDKN-BFUOFWGJSA-N	377.301	4.870	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3ccccc3n2)N1	587780014	XKJGJJHFDKSLSO-YUNKPMOVSA-N	385.280	4.934	0	1	GJAF	
Cc1c[nH]c2c1[C@@]1(CC(C)(C)C2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587802150	KFDFJIYLHXHWFG-YUNKPMOVSA-N	391.328	4.975	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC	587805620	GRUPNPGLSNVGCP-WLRWDXFRSA-N	394.284	4.537	0	1	GJAF	
CC[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587806304	HNWALFWKHARBNO-BLVKFPJESA-N	378.285	4.785	0	1	GJAF	
Cc1ccc(C(=O)C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587810875	DKRGSPPMBVKSAD-XCLFUZPHSA-N	390.296	4.919	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccnc(Cl)c1	587854715	IIVPZXSDEDTCCM-UHFFFAOYSA-N	396.661	4.993	0	1	GJAF	
CC1=C(c2ccc3nc(/C=C/c4cccc5ccccc45)[nH]c3c2)NNC(=O)C1	587969137	QYFFDJUGXFKHCK-ZRDIBKRKSA-N	380.451	4.642	0	1	GJAF	
COc1ccc(-c2coc3cc(OCC=C(C)C)ccc3c2=O)cc1OC(C)=O	685935668	QLKYJUBBIKGKSJ-UHFFFAOYSA-N	394.423	4.739	0	1	GJAF	biogenic,in-vitro
COc1ccc2c(c1)C1(CCN(Cc3cccc(F)c3)CC1)N(C(C)C)CC2	962094733	RNWTYOCVONQECP-UHFFFAOYSA-N	382.523	4.592	0	1	GJAF	
COc1cc(C)c([C@]2(C)c3ccsc3CCN2Cc2cccn2C)cc1OC	962397632	KCJZZVOMGYYSLT-QHCPKHFHSA-N	396.556	4.734	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@]1(CCC(C)(C)[C@@]34CC[C@@H](C3)C(C)(C)[C@@H]41)NCC2	962927528	VZIVMTPGINZFAE-UBZHHNTMSA-N	394.603	4.992	0	1	GJAF	
COc1cc(C=Cc2cc(O)cc(O)c2Cc2ccc(O)c(C)c2)ccc1O	2356741026	DHWQRARMYMWAKZ-UHFFFAOYSA-N	378.424	4.587	0	1	GJAF	
CC(C)NC(=O)[C@]1(C)CCCCN1Cc1ccc(OCc2ccccc2)cc1	61908189	LEYWHNPBRHZSND-DEOSSOPVSA-N	380.532	4.535	0	3	GJAF	
COC(=O)N1C[C@H](Oc2cccc3ccccc23)[C@H]2C[C@@H]1c1ccccc1O2	199735605	XOZLCSQPQIGTQH-QIJUGHKUSA-N	375.424	4.562	0	3	GJAF	
CCC(CC)C[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@]1(O)CC	261186682	XQDQBYIIIBVIBX-KKLQWCBXSA-N	375.553	4.590	0	3	GJAF	
CCCCN(C)C(=O)CCS[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1	13601013	IQAXROZGKIITDK-NRFANRHFSA-N	387.545	4.763	0	1	GJAF	
CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1	13740849	TWCSPZZMLVXHAF-UHFFFAOYSA-N	396.462	4.818	0	1	GJAF	
CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccc(Cl)cc1)CCCC3	13837575	JIRJOCYULBCNSY-SFHVURJKSA-N	398.890	4.557	0	1	GJAF	
O=C(NCC1CC1)c1ccc(-c2cc(NC(=O)c3ccoc3)ccc2Cl)cc1	40917633	JMZYWGGMSKIVST-UHFFFAOYSA-N	394.858	4.992	0	1	GJAF	
C[C@H](Oc1ccccc1Cl)C(=O)N(C[C@H]1CCCN1)c1ccc(Cl)cc1	40949417	FWAXUBVNPCNDCQ-GOEBONIOSA-N	393.314	4.546	0	1	GJAF	
O=C(Nc1ccc(F)cc1)NC1CCN(c2ccnc3cc(Cl)ccc23)CC1	45191452	XXCRBNJNZUADEK-UHFFFAOYSA-N	398.869	4.818	0	1	GJAF	
CN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12	66100561	SEPCVAOGFXESFI-UHFFFAOYSA-N	386.426	4.815	0	1	GJAF	
COc1ccc(-c2nc(/C=C3/C(=O)Nc4ccc(F)cc43)c3ccccn23)cc1	72108061	YKFPNYPKLONKNC-QGOAFFKASA-N	385.398	4.642	0	1	GJAF	
Cc1ccccc1[C@@H](O)c1nnc(Nc2cccc(OC(F)(F)F)c2)s1	82084090	HIJQGXLXOGYLOG-CQSZACIVSA-N	381.379	4.570	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2ccccc2F)n1	82217145	YIQANHRRXGGOMG-YZVOILCLSA-N	384.499	4.802	0	1	GJAF	
COc1ccc(N2C(=O)CS[C@@H]2c2sc(-c3ccccc3)nc2C)cc1	95561649	ATFWKQBZARIEDR-HXUWFJFHSA-N	382.510	4.906	0	1	GJAF	
CC(C)C[C@@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1	140226079	YVBDQPGMTRWQDM-SFHVURJKSA-N	387.531	4.501	0	1	GJAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N(C)C)no2)cc1C#N	202704298	FWKFLSCZXWQOLX-FQEVSTJZSA-N	388.471	4.611	0	1	GJAF	
CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1C2CC3CC(C2)CC1C3	205474994	DHEOXKYQCRFYRN-FVUBKNNUSA-N	393.571	4.905	0	1	GJAF	
Cc1cc2c(cc1-c1cnc(OCc3c(F)cccc3F)nc1)OC(F)(F)O2	207719897	BVBTTYJJWXEFLO-UHFFFAOYSA-N	392.308	4.631	0	1	GJAF	
COC(=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)s1	586993362	GSGCMGOGFRYIFK-UHFFFAOYSA-N	387.416	4.667	0	1	GJAF	
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cccc(OC(F)(F)F)c2[nH]1	587080387	PNHRHPQAODYNQC-LBPRGKRZSA-N	394.784	4.839	0	1	GJAF	
CCOC(=O)[C@@H](c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)C(F)(F)F	587103376	GOQCSLNWNBJUNZ-GOSISDBHSA-N	385.341	4.655	0	1	GJAF	
FC(F)(F)c1ccc2ncc(-c3nc4cnc(C(F)(F)F)[nH]c-4n3)cc2c1	587112512	NSDPRNMQLIIREL-UHFFFAOYSA-N	383.255	4.557	0	1	GJAF	
CCc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c2c1	587241077	YOYVCCACUAINMZ-OMXJDXKCSA-N	399.535	4.680	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cc4cc(Br)ccc4o1)[C@@H](C2)C3=O	587419039	RLOYMBLTYHRSAX-VBKZILBWSA-N	399.240	4.867	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccc(C(=O)O)cc4)s1)[C@@H](C2)C3=O	587453132	URHBTPFKKIWJHP-YCRPNKLZSA-N	392.432	4.611	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCC[C@H](NC(=O)OC(C)(C)C)C1)CC2=O	587472190	YRIYYEZUGBHIFQ-FPTDNZKUSA-N	389.492	4.516	0	1	GJAF	
CC(C)C[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587587603	PAGCNQDVMASZQG-OFNKIYASSA-N	375.424	4.690	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2occc2Br)N1	587676512	FBHPQFSWSJXVQC-CPFSXVBKSA-N	389.062	4.567	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)c(F)c(F)c2F)N1	587717029	FIZODYRJPJAKLY-MUCOVADDSA-N	392.165	4.768	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3c(F)cc(F)cc32)N1	587738073	JVNHTZZKVXLGGG-YYSFKGJASA-N	382.223	4.590	0	1	GJAF	
COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3cc(Br)c(C)cc3[nH]2)cc1	587788033	ZBFSFZXNQBHNHH-ZIAGYGMSSA-N	385.261	4.577	0	1	GJAF	
CCc1cc2cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cnc2[nH]1	587801988	JNHAMINZWRIPNT-MLCYQJTMSA-N	388.284	4.651	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C	587811353	ZGFBGGKDEBRDDZ-CWTRNNRKSA-N	378.285	4.703	0	1	GJAF	
CC(C)CO[C@@H]1C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1(C)C	587811719	OPMCJKRRPFFRPV-WILYLXEWSA-N	384.333	4.789	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCCCCC(=O)O)N1	587830184	TXUUGFBDTFXOGN-SGTLLEGYSA-N	386.305	4.763	0	1	GJAF	
CC(C)Cc1ncc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)s1	587854861	SCAPQWBGSDWEAB-BTDLBPIBSA-N	383.330	4.867	0	1	GJAF	
CCOC(=O)[C@@H](CC(C)(C)C)[C@@H]1c2ccsc2CCN1Cc1cccn1C	962369334	CWAAZCIHVLLWQQ-ICSRJNTNSA-N	388.577	4.802	0	1	GJAF	
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12NCCc1cccc(-c3ccccc3)c12	962661368	CHAFHOWDPODABV-CJAUYULYSA-N	392.543	4.972	0	1	GJAF	
Cc1ccnc2c1CCN[C@@]2(C[C@H]1CC[C@@H](C(=O)O)CC1)c1cccc(Cl)c1	963078515	YAGCSUPSWJIEHW-MFEFFIJZSA-N	398.934	4.714	0	1	GJAF	
Cc1nnc2n1-c1ccc(-c3cn[nH]c3)cc1[C@@H](Nc1ccc(Cl)cc1)CC2	1857587909	UFFMFBORABJCTA-IBGZPJMESA-N	390.878	4.719	0	1	GJAF	
CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3cc(C)ccc3s2)cc1	1857656343	ZFKNBHDBCSKBIQ-UKTHLTGXSA-N	386.542	4.806	0	1	GJAF	
Cc1cc(C)c(C(=O)Nc2nc3cc(-c4cccc(CO)c4)ccc3s2)o1	1911584565	FFFINXGZMGCKCB-UHFFFAOYSA-N	378.453	4.918	0	1	GJAF	
N[C@H](c1ccccc1)c1csc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1	61927305	QECDSJVFUBDZOA-OAHLLOKOSA-N	392.406	4.854	0	3	GJAF	
O=C(NC1CCCCC1)[C@H](c1ccnc2ccccc12)N1CCc2ccccc2C1	95570383	BHEBFNOMPOLHMJ-VWLOTQADSA-N	399.538	4.783	0	3	GJAF	
O=C(CSc1nnc(-c2ccco2)o1)N(C1CCCCC1)C1CCCCC1	912247	RDOWZPRUCNSYJX-UHFFFAOYSA-N	389.521	4.916	0	1	GJAF	
CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(Cl)ccc2[C@H]1O3	13474858	BRKQBHOIDPLFHE-OAQYLSRUSA-N	396.874	4.756	0	1	GJAF	
Cc1ccnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)c1	13610234	RAKFHCHZUYRJKQ-UHFFFAOYSA-N	397.482	4.829	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4C(=O)c4ccc[nH]4)[C@@H]3CC[C@@H]12	26388487	OWMWQKPUPFZUNE-RWGCZEEPSA-N	382.548	4.677	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](C[C@@H]2c3ccc(F)cc3-c3cc(Cl)cc(Cl)c32)O1	27981287	YUWQCFRCQVGNKQ-BFQNTYOBSA-N	381.230	4.701	0	1	GJAF	in-vitro
O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1ccccc1-c1ccccc1	28572278	CYZAUDMSAFEPDC-UHFFFAOYSA-N	384.844	4.949	0	1	GJAF	
O=C(O)c1ccc(CCC(=O)c2c(O)cccc2OCC2CCCCC2)cc1	28641231	ISEDPZWUAYZMPK-UHFFFAOYSA-N	382.456	4.865	0	1	GJAF	
COc1ccc(Oc2c(OC)cc(N[C@H](C)CCCN)c3nccc(C)c23)cc1	40631967	XCTNSYFTCLHMMK-MRXNPFEDSA-N	395.503	4.892	0	1	GJAF	
CCN(CC)C(=S)Nc1ccc(-c2nc(-c3ccco3)no2)c(Cl)c1	40640677	BPDINJRXZFSZFT-UHFFFAOYSA-N	376.869	4.689	0	1	GJAF	
COc1ccc(C)cc1NC(=O)OC1C[C@@H]2CCC[C@H](C1)N2Cc1cccnc1	40934992	IBTNWXRLAFPZCZ-YOFSQIOKSA-N	395.503	4.533	0	1	GJAF	
c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1	84687820	WTEHMPUGVAOZBF-FYYLOGMGSA-N	398.510	4.913	0	1	GJAF	
CN1CCN(C2=Nc3ccccc3CC=C2c2ccc(C(F)(F)F)cc2)CC1	101741035	OBBPZORRUUPTHO-UHFFFAOYSA-N	385.433	4.623	0	1	GJAF	
O=c1cc(-c2ccc(Cl)c(Cl)c2)[nH]c2c(-c3noc4ccccc34)cnn12	142853030	HVOZPIKEBOPODK-UHFFFAOYSA-N	397.221	4.805	0	1	GJAF	
COc1cc(Nc2nc3cc(-c4nnn[nH]4)ccc3c3sccc23)ccc1F	167710893	QDQYDAXZRNCMBO-UHFFFAOYSA-N	392.419	4.521	0	1	GJAF	
CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccc(F)cc2o1	205433893	SGLKFZXVMCCJCK-UHFFFAOYSA-N	379.391	4.725	0	1	GJAF	
COc1ccc([C@@H](CNC(=O)c2cc(C)ccc2Cl)N2CCCCC2)cc1	207588926	ZBLIMWRBYCKXNX-OAQYLSRUSA-N	386.923	4.614	0	1	GJAF	
Cc1cc(Br)ccc1OCc1nc2cc(Cl)nc(Cl)c2[nH]1	586981269	NLZVQOYIZMBEPI-UHFFFAOYSA-N	387.064	4.915	0	1	GJAF	
Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3ccc(F)cc3[nH]1)N2	587031201	MFAUMBLZPKBEOJ-IXIHQHOXSA-N	388.493	4.829	0	1	GJAF	
CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2ccc(SC(F)(F)F)cc2[nH]1	587042914	NMJMNCPMJHXOTN-GFCCVEGCSA-N	389.468	4.795	0	1	GJAF	
Fc1cc2[nH]c([C@H]3C=C(c4ccc(Cl)cc4)NO3)nc2cc1Br	587076762	OUVSFNCOCXKMSI-OAHLLOKOSA-N	394.631	4.735	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(Cl)ncc4[nH]3)cc2F)c1	587143297	AGVSCSZJTWTQPK-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
Cc1cccc(NC(=O)Cc2nc3ccc(OCc4ccccc4)cc3[nH]2)c1C	587239515	QRMRCQPCYBMPCA-UHFFFAOYSA-N	385.467	4.940	0	1	GJAF	
C[C@]1(c2ccc3c[nH]nc3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587346032	KUZVKXGNPPJHIW-JTHBVZDNSA-N	388.398	4.682	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(Cl)c(Br)c1)[C@@H](C2)C3=O	587412723	JZWQMXKNQIPWNW-KPZWWZAWSA-N	393.664	4.774	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccccc1OCCN1CCCC1)CC2=O	587474873	KOTYJHHWPAMNAG-HSZRJFAPSA-N	395.499	4.526	0	1	GJAF	
C[C@H]1C(=O)Oc2ccc(Cl)cc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587501679	PWROESWSVFGVPX-AMXDTQDGSA-N	382.843	4.635	0	1	GJAF	
Cn1ccnc1[C@@]1(c2ccccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587505788	LLWIYODSBRIQBL-QHCPKHFHSA-N	392.886	4.861	0	1	GJAF	
CCCn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C(F)(F)F)n1	587507387	LXQXESFGSVIJAG-QGZVFWFLSA-N	378.394	4.897	0	1	GJAF	
C[C@]1(c2c[nH]c3cc(F)ccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587569461	LMNWMBJRSJOOAG-NFBKMPQASA-N	389.382	4.890	0	1	GJAF	
Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1-c1cccnc1	587576925	LHROAEFWRJHYMV-XUZZJYLKSA-N	398.418	4.589	0	1	GJAF	
Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2n1	587586941	MBZPCFPPOHKZIB-XUZZJYLKSA-N	383.403	4.952	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C[C@@H](C)C(=O)OC(C)(C)C)N1	587797370	WNYJHJAWQSVDKR-GLKRBJQHSA-N	386.305	4.531	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587807630	KWHQYHBUGDXBJQ-HXPMCKFVSA-N	378.285	4.703	0	1	GJAF	
CC(=O)C[C@]1(Cc2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587812213	JCJPZEQKAJRJRM-RNODOKPDSA-N	390.296	4.540	0	1	GJAF	
CC[C@H](C)[C@@H]1CC(=O)C[C@@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12	587816751	CNRAANPUBHBCPV-QULAYQROSA-N	382.317	4.733	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2csc(C(C)(C)C)n2)N1	587849862	BLDPKEMCNLWNJS-RFAUZJTJSA-N	383.330	4.966	0	1	GJAF	
CC(C)c1nc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cs1	587850248	DGUTVMBWQZKICE-BMLIUANNSA-N	383.330	4.966	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=S)NCCC(C)C	587867133	VWAVNYPZQRZMFC-UHFFFAOYSA-N	385.455	4.736	0	1	GJAF	
CN(c1ccc(-c2csc(-c3ccccc3Cl)n2)cc1)S(C)(=O)=O	587924010	YMDBPMWBORRLJZ-UHFFFAOYSA-N	378.906	4.526	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(CNC(=O)OC(C)(C)C)o2)N1	962944982	IKSCZALETYYZTJ-LHSJRXKWSA-N	395.503	4.799	0	1	GJAF	
Fc1ccc2nccc([C@@H]3c4ccsc4CCN3Cc3cccnc3)c2c1	962998984	XJQLYYMRSDYGMU-JOCHJYFZSA-N	375.472	4.978	0	1	GJAF	
Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(N(C)C)c4)cc3)c12	1772586531	XNFNECKXICLHAD-UHFFFAOYSA-N	386.459	4.643	0	1	GJAF	
COc1cc(N(CC2CC2)c2ccc(Cl)cc2)ccc1C(=O)[C@H]1C[C@H]1C(=O)O	1772622884	GSWNQVGRAVLHBA-RBUKOAKNSA-N	399.874	4.800	0	1	GJAF	
CC(C)(C)c1noc(-c2cccc3ccccc23)c1C(=O)N[C@@H]1CCCC[C@@H]1O	775548	YGJJCJKVOMWOOW-MOPGFXCFSA-N	392.499	4.826	0	1	GJAF	
COc1cc(C(=O)O[C@@H]2CC(C)=CCC[C@@](C)(O)C=C[C@@H]2C(C)C)ccc1O	2132939	AXMOKBGJJAVUOP-KKLQWCBXSA-N	388.504	4.636	0	1	GJAF	biogenic
C[C@@H]1[C@@H]2NC(=O)N(c3ccc(F)cc3)[C@@]1(C)Oc1ccc(Br)cc12	4148179	CFZRQPCKUJCZNL-KAWXRDEMSA-N	391.240	4.604	0	1	GJAF	
N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12	6718479	LHQWPYOYDRVMFI-QFIPXVFZSA-N	394.478	4.727	0	1	GJAF	
NS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CC3(CC3)C2)cc1	13745544	PBSAWAMHURBEDJ-UHFFFAOYSA-N	377.868	4.611	0	1	GJAF	
Cc1cccc(Cl)c1NC(=O)c1sc(NC(=O)c2cccs2)nc1C	14952072	FKGOQKFINQMHDF-UHFFFAOYSA-N	391.905	4.979	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@]1(C)CC=C(C(C)C)C[C@H]1C2	15210148	OUFQMKKQJNJLEE-NPMXOYFQSA-N	386.488	4.825	0	1	GJAF	biogenic
Cc1cc2c(n1Cc1ccccc1)CCc1cc(C(=O)c3ccccc3)c(=O)[nH]c1-2	26668865	KYJVHGLWQODEIK-UHFFFAOYSA-N	394.474	4.530	0	1	GJAF	
CCOC(=O)Cc1nc(-c2ccc(Br)cc2)oc1-c1ccccc1	27087314	VNXMIEPZNAGJAG-UHFFFAOYSA-N	386.245	4.877	0	1	GJAF	
CCCOc1oc(=O)c2cc(NC(=O)CCc3ccccc3)ccc2c1Cl	27634394	SWNXQSSLFHEFKT-UHFFFAOYSA-N	385.847	4.807	0	1	GJAF	
CC(=O)N[C@H]1CCN(c2cccc3oc(CCCCc4ccccc4)cc23)C1	28391187	ZPTOWOYNLSHOIH-FQEVSTJZSA-N	376.500	4.713	0	1	GJAF	
O=C(CCCC1CCN(Cc2cccc(Br)c2)CC1)c1ncco1	29126471	IKTMSSPPPROVNV-UHFFFAOYSA-N	391.309	4.702	0	1	GJAF	
CN1C/C(=C\c2ccccc2)C2=NN(CC(F)(F)F)[C@@H](c3ccccc3)[C@@H]2C1	39235806	BVERKTDDBIFARP-JNLGANJMSA-N	385.433	4.607	0	1	GJAF	
CCN(CC)CCc1ccc(Nc2nccc(-c3c[nH]c4ncccc34)n2)cc1	72177458	KQLWJDSPTRBDNF-UHFFFAOYSA-N	386.503	4.648	0	1	GJAF	
CCCCCNC(=O)[C@H](CCSC)Nc1nc(-c2ccccc2F)cs1	82195350	PPOFAUUJHHRTLA-INIZCTEOSA-N	395.569	4.789	0	1	GJAF	
CC(C)c1c(Sc2ccccc2)n(OCc2ccccc2)c(=S)[nH]c1=O	98084078	KQMGALDLJMYKQO-UHFFFAOYSA-N	384.526	4.809	0	1	GJAF	
CC(C)N[C@H](N)c1ccc(-c2cc(-c3ccc([C@H](N)NC(C)C)cc3)co2)cc1	98208644	ORNNYBSMFUUDJI-RPWUZVMVSA-N	392.547	4.524	0	1	GJAF	in-vitro
Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc1	139765548	IONMUFZKIJOLDZ-UHFFFAOYSA-N	388.423	4.951	0	1	GJAF	
COc1cncc(C2=CC[C@H]3[C@@H]4CC=C5N(C)C(=O)C[C@]5(C)[C@H]4CC[C@]23C)c1	146068069	KBBNLKUMCRLVSP-WEBNEGJXSA-N	378.516	4.682	0	1	GJAF	
Clc1cnc2[nH]c(-c3ccnc4[nH]cc(Br)c34)nc2c1Cl	587004515	VRCFBZLGJMAZHJ-UHFFFAOYSA-N	383.036	4.571	0	1	GJAF	
Oc1c(Br)ccc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c12	587109955	YENLEYOQVIMCTL-UHFFFAOYSA-N	375.119	4.856	0	1	GJAF	
Nc1c(F)cc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1F	587135047	RDCSKZYMZIDIIQ-UHFFFAOYSA-N	392.125	4.872	0	1	GJAF	
O=C(O)c1cc(F)cc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c12	587148689	DJIACBGNWHRIBJ-LJQANCHMSA-N	379.366	4.741	0	1	GJAF	
Fc1ccc(-n2nnc(-c3nc4cccc(C(F)(F)F)c4[nH]3)c2C2CC2)cc1	587168224	GEIJHZSNIGQXKD-UHFFFAOYSA-N	387.340	4.846	0	1	GJAF	
Clc1ccc(I)cc1-c1nc2ccnc(Cl)c2[nH]1	587182809	NRGQFQLCVUXOEG-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCNc3c(F)cccc32)[C@H]1c1ccc(F)cc1	587331605	IACHPQRLBJKTGP-NZQKXSOJSA-N	393.389	4.740	0	1	GJAF	
CN1C(C)(C)CC2(CC1(C)C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587344670	XPKDKNLZENKZSW-FQEVSTJZSA-N	397.490	4.912	0	1	GJAF	
COc1cccc2c1[C@@]1(C=C(c3ccccc3)O2)CC(=O)c2cc(C)cc(N)c2O1	587407471	IMRNPALEPORCNC-VWLOTQADSA-N	399.446	4.880	0	1	GJAF	
COc1cc(C)c(-c2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)s2)cn1	587409238	HGUUKAZKBAUBLG-KRWDZBQOSA-N	380.469	4.724	0	1	GJAF	
COc1cc(Cl)cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587547207	LEGWHRUQYQBHCB-KNQAVFIVSA-N	396.826	4.931	0	1	GJAF	
CCN(CC)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)o1	587569190	FUPQYIIGNLRICE-DENIHFKCSA-N	379.412	4.534	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1sc(Cl)nc1Cl	587616296	ZYDJBLNLBYNNAV-FZMZJTMJSA-N	394.235	4.858	0	1	GJAF	
C[C@H](NC(=O)OC(C)(C)C)c1[nH]c2cc(F)ccc2c1CCCC1OCCO1	587636270	ULRGLKGFJBIPCN-ZDUSSCGKSA-N	392.471	4.588	0	1	GJAF	
CCC[C@@]1(c2c(C)n[nH]c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587802817	NWLFWHSFPPDYAV-XTZNXHDOSA-N	380.305	4.506	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C[C@@](C)(O)C2CCCCC2)N1	587824998	FGKMWXBUDPJLSE-ZUSMLRIVSA-N	384.333	4.885	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2nc3c(s2)CCCC3)N1	587859343	WBPDKVQYYIEHJR-MGNBDDOMSA-N	395.341	4.721	0	1	GJAF	
CC(C)COc1cc2nc(C[C@H]3CCC(=O)[C@@H]3C)[nH]c2cc1Br	587964181	ZKCGGJANIJLHMX-VXGBXAGGSA-N	379.298	4.518	0	1	GJAF	
CC1CCN(CCCOc2nc(-c3ccc(Cl)cc3)nc3c2CCC3)CC1	653746715	SUESOFARPLSFDK-UHFFFAOYSA-N	385.939	4.787	0	1	GJAF	
CN1CCc2c(Br)cccc2C12C[C@@H]1CC[C@H](C2)N1C1CCCC1	963269568	KUVJYDBIKOYTOD-QRTHJKPMSA-N	389.381	4.702	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NCc1ccccc1N	4080415	HHLDMTHBWQFBMB-YADHBBJMSA-N	379.504	4.599	0	1	GJAF	
O=C(O)CCCCCCCCn1nc(-c2ccccc2)c2ccccc2c1=O	13727594	SUTXUCMHKMDXPJ-UHFFFAOYSA-N	378.472	4.879	0	1	GJAF	
O=C(c1ccccc1)N(c1ccc(O)cc1)C1CCN(Cc2ccccc2)CC1	13817790	GUQRTYIJUZWIBN-UHFFFAOYSA-N	386.495	4.704	0	1	GJAF	
CN(C)c1ccc(-c2nc3ncnc(N)c3cc2CCCc2ccccc2)cc1	28475022	XICUWRCHWQOBNS-UHFFFAOYSA-N	383.499	4.515	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2CCc2ccccc2)O1	29478479	YHESAACRTZCEKR-RKQNLGICSA-N	391.294	4.858	0	1	GJAF	
COc1ncc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c(OC)n1	34803745	SJMDEKOYAAGHHD-UHFFFAOYSA-N	395.459	4.525	0	1	GJAF	
O=C1OC2(CCCC2)C2=C1[C@@H](c1cccc(Cl)c1)c1cc3c(cc1N2)OCO3	40423477	XQWSOODVERIBGU-SFHVURJKSA-N	395.842	4.750	0	1	GJAF	
CCS(=O)(=O)Nc1cccc2cc(OCc3ccc4ccccc4n3)ccc12	40505154	XOPHTGCGHTXBMH-UHFFFAOYSA-N	392.480	4.729	0	1	GJAF	
Cc1nn(-c2ccc(Br)cc2)c(O)c1C(=O)c1ccc(Cl)cc1	40863569	FNHYJXAIMJDPTG-UHFFFAOYSA-N	391.652	4.533	0	1	GJAF	
CCCCCn1c(-c2cccnc2)nc2c(NCc3ccc(F)cc3)ncnc21	82185631	NCZKPKFXAIWASE-UHFFFAOYSA-N	390.466	4.830	0	1	GJAF	
C/C(=C(/OCCCOc1ccc(C)cc1)c1ccc(F)cc1F)n1cncn1	84738689	KNJITIDKZSEABM-PGMHBOJBSA-N	385.414	4.696	0	1	GJAF	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(C)o2)C2=C(O)CC(C)(C)CC2=N1	103872603	NQBKCOITAVIKFQ-VFNWGFHPSA-N	399.487	4.755	0	1	GJAF	
O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@H](c3cccs3)[C@@H]12	169690504	OPAODMCTWKLSLB-QZTJIDSGSA-N	394.525	4.677	0	1	GJAF	
C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(CN)cc4)n[nH]c2-3)CC1	261155393	PWBSAEUXFXJHPK-OQIWPSSASA-N	386.543	4.775	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)c5ccc[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12	299820372	OWMWQKPUPFZUNE-GSVICAJKSA-N	382.548	4.677	0	1	GJAF	
COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)c2ccccc2)cc1OC	299839899	ZWIARCNWRSBSQA-SQJMNOBHSA-N	388.463	4.923	0	1	GJAF	
CCOC(=O)/C=C/c1cc(OC)c(OC)cc1-c1cc2cccc(OC)c2o1	299862341	JMYZKHJLOJDNPP-MDZDMXLPSA-N	382.412	4.702	0	1	GJAF	
O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2ccccc2s1	473121577	PWJHFYJVKXVMET-UHFFFAOYSA-N	392.568	4.976	0	1	GJAF	
CCOCc1ccc(-c2nc3cc(Br)c(OC(C)C)cc3[nH]2)o1	586903639	RRGUMWHBEBJQJY-UHFFFAOYSA-N	379.254	4.909	0	1	GJAF	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cc3ccccc3cc2[nH]1	586972595	IRDQYVYAAALAJL-NRFANRHFSA-N	375.497	4.827	0	1	GJAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(C)cc3[nH]2)c1	587048149	GDXULABSBNLKJL-UHFFFAOYSA-N	398.894	4.835	0	1	GJAF	
O=C(Nc1ccccc1Cl)c1nc2c(Br)cc(Cl)cc2[nH]1	587060305	KSARBIXUCMFBIL-UHFFFAOYSA-N	385.048	4.885	0	1	GJAF	
Clc1ccc(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCCCO5)cc2)nn1	587086646	BRKXPEWGWFQNCP-UHFFFAOYSA-N	378.819	4.502	0	1	GJAF	
O=C1CCc2cc3nc(-c4cnc5ccc(C(F)(F)F)cc5c4)[nH]c3cc2N1	587111386	GIZTWWWURBEWMR-UHFFFAOYSA-N	382.345	4.682	0	1	GJAF	
O=C(O)CCC(=O)Cc1c(-c2ccc(Cl)cc2)nc2cccc3c2c1CC3	587208912	DKDXSZJGVVDAMX-UHFFFAOYSA-N	379.843	4.630	0	1	GJAF	
CC(C)(C)C(=O)Nc1ccc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)cn1	587247682	QBZRMJWZWIWERI-UHFFFAOYSA-N	378.354	4.508	0	1	GJAF	
Nc1cc(-c2nc3ccc(I)cc3[nH]2)c2ccccc2c1	587251271	AQYBUTZLJXXRKQ-UHFFFAOYSA-N	385.208	4.570	0	1	GJAF	
Nc1ccc(/C=C/c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1	587251945	RUZDUHAFZXQNLZ-ZZXKWVIFSA-N	398.182	4.977	0	1	GJAF	
C[C@@]1(c2cccc(C=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587358990	ZEOOABYZKOMSFS-GMAHTHKFSA-N	376.383	4.618	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1cccc(Cl)c1)CC2=O	587463697	WWSMUHFBJQMZDH-OAQYLSRUSA-N	387.863	4.751	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccncc1NC(=O)OC(C)(C)C)CC2=O	587469732	JXXBIEVFCMFUDV-IBGZPJMESA-N	398.459	4.793	0	1	GJAF	
CC(C)c1nn(C)c(Cl)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587552269	PIPIVJDCAFUHRC-JXFKEZNVSA-N	398.846	4.605	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(F)c(F)c(F)c2)N1	587720574	SMSDNQIWDNXBTD-QPFGOUBPSA-N	388.202	4.803	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2coc(-c3ccccc3)n2)N1	587775643	SRKPNNMHXJBPPC-VOJFVSQTSA-N	387.252	4.867	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(-c3ccccc3)[nH]n2)N1	587791158	FPKZXXLNMBSKJV-JEOXALJRSA-N	386.268	4.602	0	1	GJAF	
CCOC(=O)[C@H]1CC[C@H]([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1	587800742	YRSWRKYSHSKWGY-RSLFNQERSA-N	398.316	4.533	0	1	GJAF	
COc1cccc2[nH]cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c12	587804085	QYNIMMZWLWUNOK-OVWNDWIMSA-N	389.268	4.702	0	1	GJAF	
COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587807624	KWHQYHBUGDXBJQ-BUXKBTBVSA-N	378.285	4.703	0	1	GJAF	
Brc1ccc2c(c1)[C@H](c1cnc(-c3cccs3)nc1)NC1(CC1)C2	961329335	YSCJBGWDNNDLJF-KRWDZBQOSA-N	398.329	4.735	0	1	GJAF	
CC1=C[C@H](C)[C@H]([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)[C@@H](C)C1	962707358	PQYTYXZXCXPBRT-HKZPPHQHSA-N	385.401	4.723	0	1	GJAF	
Cc1ccc(CC[C@]2(C3CCC3)N[C@H](C(=O)O)Cc3cccc(F)c32)c(C)c1	962925608	WJYDQOMUWUYKAK-XUZZJYLKSA-N	381.491	4.670	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@]21CCCc2sc(Br)cc21	963260587	YVRUCQZFPOJNBE-KRWDZBQOSA-N	398.753	4.898	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1cc(C(F)(F)F)ccc1F	963630192	CESDTIUKVSHYOG-NSPYISDASA-N	383.385	4.659	0	1	GJAF	
COc1ccc(N2CC(O)=C(c3nc(-c4ccc(F)cc4)cs3)C2=N)cc1	1779849867	VDDDFBXAZHAOKX-UHFFFAOYSA-N	381.432	4.724	0	1	GJAF	
COc1ccc2[nH]cc(CCN(C)Cc3ccc(-c4ccc(O)cc4)o3)c2c1	1857559255	MHPPXODLZHLRST-UHFFFAOYSA-N	376.456	4.817	0	1	GJAF	
CCc1cccc(N(C)C(=O)NC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)c1	3817397	CJQZJOIVFANEOZ-REWPJTCUSA-N	395.591	4.852	0	1	GJAF	
Cc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c2c1	3966435	IZPJNGSNFRVSDL-UHFFFAOYSA-N	390.386	4.652	0	1	GJAF	
CC[C@H]1CCCCN1c1ccc2[nH]c(=O)c(CSCc3ccccc3)nc2n1	4048638	UCCVQPWDMLJMFU-KRWDZBQOSA-N	394.544	4.520	0	1	GJAF	
CCOC(=O)C1=C2Nc3cccc4cccc(c34)N2C(=O)C[C@@H]1c1ccccc1	5843939	CKUSLIVKOFRVGQ-QGZVFWFLSA-N	384.435	4.561	0	1	GJAF	
Nc1ccccc1NC(=O)c1ccc(C2CCN(Cc3ccccc3)CC2)cc1	29046338	ITRKUDJHKGMANV-UHFFFAOYSA-N	385.511	4.901	0	1	GJAF	
O=C(Nc1ccc2c(c1F)CCC(F)(F)[C@H]2O)c1cc2cc(Cl)ccc2[nH]1	40848484	KKFGILWKPMZOMY-KRWDZBQOSA-N	394.780	4.828	0	1	GJAF	
Cc1ccc(C(=O)Nc2ccc(C)c(O[C@H]3CCN(Cc4ccco4)C3)c2)cc1	45168999	LRUPCUYKFUMZBL-QFIPXVFZSA-N	390.483	4.802	0	1	GJAF	
COc1cc(OC)c2c(OC(=O)c3cc(Cl)cc(Cl)c3)ccnc2c1	45283432	ZXSPSRHLCCLRLQ-UHFFFAOYSA-N	378.211	4.778	0	1	GJAF	
O[C@H]1CCCN(Cc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)C1	45334942	UCLBNQFGMUXZSB-QFIPXVFZSA-N	383.495	4.854	0	1	GJAF	
c1ccc(-n2cc(-c3ccnc4cc(OCCN5CCCCC5)ccc34)cn2)cc1	84619130	YNRWXULFBIWSGR-UHFFFAOYSA-N	398.510	4.952	0	1	GJAF	
COC(=O)c1ccc2c(c1)N=C1CC(C)(C)CC(O)=C1[C@H](c1ccncc1)N2	100635658	VAUPIUQHWUZONE-FQEVSTJZSA-N	377.444	4.740	0	1	GJAF	aggregator
COc1ccccc1[C@H]1C2=C(O)CC(C)(C)CC2=Nc2nc(C(F)(F)F)nn21	103538812	LKHSVMRYWCMJRM-HNNXBMFYSA-N	392.381	4.613	0	1	GJAF	
Cc1ccc(S(=O)(=O)c2cnc3c(F)cccc3c2N2CCC(C)CC2)cc1	144226582	OXZUUNNTTSQRCG-UHFFFAOYSA-N	398.503	4.751	0	1	GJAF	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1	586972191	DOXSPSXFMAJKMK-AWEZNQCLSA-N	395.862	4.605	0	1	GJAF	
CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2cc(N)c(N)cc2[nH]1	586982784	PXKDTHMPWCVJKV-CYBMUJFWSA-N	387.325	4.862	0	1	GJAF	
Clc1cccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c12	586998432	JSTVUEPWCKGCRG-SNAWJCMRSA-N	377.625	4.878	0	1	GJAF	
C[C@H](O)c1ncc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)s1	587022816	ZFSMAXFPQSMWQN-YFKPBYRVSA-N	392.200	4.521	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(CCCOc3ccc(Cl)cc3C)nc2c1	587066449	NYPDIHWJRAAFRE-UHFFFAOYSA-N	393.270	4.976	0	1	GJAF	
Cc1c(Br)ccc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c12	587070578	QOKPSUCXQHVUBF-GFCCVEGCSA-N	378.701	4.572	0	1	GJAF	
C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(C(=O)N(C)C)cc2[nH]1	587113464	KPAZHGRRGQYMEL-GFCCVEGCSA-N	375.394	4.630	0	1	GJAF	
C[C@H](Oc1ccc(F)c(F)c1)c1nc2c(Cl)c(Br)cnc2[nH]1	587150545	MLZYZTIJMKMFHU-LURJTMIESA-N	388.599	4.792	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4cccc5cccnc45)o1)[C@@H](C2)C3=O	587437099	WVMNVEAQFJYCRM-XDHUDOTRSA-N	383.403	4.992	0	1	GJAF	
C[C@@]1(c2cc(Br)ccc2N)CC(=O)c2ccc3c(c2O1)CCCC3	587501609	JFFLVQMFOKORMT-FQEVSTJZSA-N	386.289	4.791	0	1	GJAF	
CC(C)(C)C(=O)Nc1ncc(F)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587510795	WQSLTUYMVBFBHF-LJQANCHMSA-N	396.462	4.791	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccnc2ccc(F)cc12	587569468	LNLCLQDAVGTDLI-REWPJTCUSA-N	387.366	4.782	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCc1ccc(F)cc12	587572891	XIQPMFHFYNAAPM-NZQKXSOJSA-N	376.383	4.725	0	1	GJAF	
COc1ccc(C[C@H](C)c2nc3cc(Br)cc(F)c3[nH]2)cc1OC	587926762	PAWDSCSUCAQSJM-JTQLQIEISA-N	393.256	4.828	0	1	GJAF	
COc1ccc2c(c1)C[C@H](c1nc3c(Br)cnc(Cl)c3[nH]1)CC2	587936304	BQHYMERYXQGDTL-SNVBAGLBSA-N	392.684	4.655	0	1	GJAF	
Cc1c(Cl)cccc1C(=O)Nc1ncc(-c2nc3ccccc3n2C)s1	653808457	XEPQGVMTJRGTCD-UHFFFAOYSA-N	382.876	4.911	0	1	GJAF	
Cc1cc2c(cc1F)[C@@H](c1cccc(O[C@H](C(=O)O)c3ccccc3)c1)NCC2	962303827	WQTKAEQJTGNPFL-PKTZIBPZSA-N	391.442	4.574	0	1	GJAF	
Fc1ccc([C@]2(c3cnccn3)NCCc3cccc(-c4ccccc4)c32)cc1	962665493	IKNCDEXCDVRPAT-RUZDIDTESA-N	381.454	4.720	0	1	GJAF	
O=C([C@@H]1Cc2ccccc2[C@@]2(CCCc3sc(Cl)cc32)N1)C(F)(F)F	962770955	UEFJXSCQOABMJF-SUMWQHHRSA-N	385.838	4.627	0	1	GJAF	
O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@H]1c1ccccc1	1857652294	MOGDSIWEUDLNRF-MLCQCVOFSA-N	386.447	4.628	0	1	GJAF	
CC[C@@H]1CN(Cc2ccccc2)c2cc(-c3ccc(O)nc3)ccc2N1C(C)=O	1857754784	KXMYDLYGILWBMQ-OAQYLSRUSA-N	387.483	4.606	0	1	GJAF	
CC[C@@H]1CCc2ccc(OCCCN3CCN(c4ccc(F)cc4)CC3)cc21	26499181	LHKNZMKPYWIIGF-LJQANCHMSA-N	382.523	4.857	0	1	GJAF	
N=C(N)c1ccc2cc([C@@H]3C[C@@H]3c3ccccc3)cc(Nc3ncccn3)c2c1	28366545	CZRSUKWCMUIVJO-UXHICEINSA-N	379.467	4.929	0	1	GJAF	
CC(C)c1ccc2nc(C(F)(F)F)c(C(=O)Nc3nccs3)c(O)c2c1	29234958	VAFIYVYJLMWCEV-UHFFFAOYSA-N	381.379	4.791	0	1	GJAF	
CC(C)[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)c1ccccc1	34525204	YGTQUKLKYGNNHT-JOCHJYFZSA-N	387.483	4.899	0	1	GJAF	
Cc1ccc2nc(/C=C/c3ccccc3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1	58574854	MVOWNRVJTZXHJN-RIYZIHGNSA-N	382.419	4.563	0	1	GJAF	
C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(N2CCCCC2)nc1-c1ccc(F)cc1	82214913	MEZDKIWHHQDXJT-JXFKEZNVSA-N	396.510	4.582	0	1	GJAF	
CCCCCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1ccccc1OC(F)F	103531262	APDKQZUZCVLXIB-SCDSTIRESA-N	392.406	4.551	0	1	GJAF	
Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(NC=O)cc3)cc12	114713294	CLRYEKVLDLNBPT-UHFFFAOYSA-N	382.489	4.732	0	1	GJAF	
CCCCC1([C@H](O)/C=C/[C@H]2CCC(=O)[C@@H]2CCCCSCC(=O)O)CCC1	169315239	NLRQQCQAQVDBQZ-PXTDOJFQSA-N	396.593	4.847	0	1	GJAF	
CNc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587341765	YLRCAFBWIIIDBT-GGAORHGYSA-N	377.415	4.847	0	1	GJAF	
C[C@]1(c2ccc3c(c2)CCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587357778	OPGOIIVXGUMHIL-LADGPHEKSA-N	390.410	4.741	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(Cl)cc1)(c1ncccn1)CC2=O	587463733	XXLYWHHHUYUWIQ-JOCHJYFZSA-N	394.858	4.697	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](C(C)(C)CN(C)Cc1ccccc1)CC2=O	587470678	WFOYLWVYODTNQP-JOCHJYFZSA-N	381.516	4.837	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCO[C@@H](c3ccc(OC)cc3)C1)CC2=O	587484797	IFGBZKKHWLBNLG-GGAORHGYSA-N	382.456	4.609	0	1	GJAF	
COc1c(Cl)cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587543421	KLOMKSUOZSCALK-DYESRHJHSA-N	382.799	4.757	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)ncc1Cl	587551412	FABRGHOVIARUKS-VQIMIIECSA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CC(c1ccccc1F)C2	587566920	BYRDHVRFWBQNFY-UTHVCPNDSA-N	376.383	4.809	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cncnc2)cc1	587584532	AWYCGCDIBFJENV-URXFXBBRSA-N	396.402	4.552	0	1	GJAF	
CC[C@@]1(c2ccccc2OC)N[C@H](C)Cc2ccc(F)c(Br)c21	587805910	ICBWZNSLAFOKRE-BLVKFPJESA-N	378.285	4.785	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC(OCc3ccccc3)C2)N1	587812078	PHAQRDRVQGPFTI-CETSPDHXSA-N	390.296	4.697	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Nc1ccccc1C	587862911	LETSKZUXEONLDA-UHFFFAOYSA-N	375.350	4.966	0	1	GJAF	
CCCNc1cc(OCC)c(Br)cc1-n1c(O)ccc1OCC	587935414	GFXSJRUEYFFBIJ-UHFFFAOYSA-N	383.286	4.565	0	1	GJAF	
COc1cccc([C@@H]2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)c1	653912890	OQUNFHUNFXVBPC-QFIPXVFZSA-N	386.451	4.822	0	1	GJAF	
CC(C)(C)OC(=O)NCc1cccc([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)c1	963113385	QZEZEADJNDXURA-SIKLNZKXSA-N	396.506	4.960	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12C[C@H]1CC[C@H]2N(C(=O)OC(C)(C)C)C1	963235032	FIGSVWYONWFAAN-ZUXGEGRZSA-N	384.564	4.958	0	1	GJAF	
Cc1ccc(NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)cc1	61896070	OGVNXHULCJOWTJ-SANMLTNESA-N	398.506	4.834	0	3	GJAF	
Cc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)CC1CCCCC1)CC(=O)N2	2723610	TYMPKBURZYYVDO-DEOSSOPVSA-N	376.500	4.836	0	1	GJAF	
Cc1cc(C)c2nc(N3CCC(C(=O)N4C[C@H](C)C[C@@H](C)C4)CC3)sc2c1	5106747	PMBPVHZGYBCIAR-HZPDHXFCSA-N	385.577	4.634	0	1	GJAF	
Fc1ccc([C@@H]2NC(=S)NC3=C2CCOc2c3ccc3ccccc23)cc1	6584132	SKCXHVCDOIFYSQ-IBGZPJMESA-N	376.456	4.692	0	1	GJAF	
CCCN(CCC)c1c(CC)nc(-c2c(C)cc(C)cc2OC)n(CC)c1=O	13536097	WCQJNSSUUQDQQR-UHFFFAOYSA-N	385.552	4.744	0	1	GJAF	
CCc1nc2c(n1[C@H](C)C1CC1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl	13582805	VDLMRSIFFHCTNN-LLVKDONJSA-N	393.318	4.905	0	1	GJAF	
CCN1CCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21	13737832	RQRWFALEMPRRCW-UHFFFAOYSA-N	376.544	4.944	0	1	GJAF	
Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)c(C)c1NS(C)(=O)=O	26279252	UOITWVQPLDEBKC-UHFFFAOYSA-N	394.540	4.882	0	1	GJAF	
COc1cc(-c2cnc(N)c3c(-c4cccnc4)csc23)cc(OC)c1OC	28884713	UQHIIMRCULEXNT-UHFFFAOYSA-N	393.468	4.633	0	1	GJAF	
C[C@@H](Oc1ccccc1Cl)C(=O)N(C[C@H]1CCCN1)c1ccccc1Cl	40422128	XBBCZMFKAXTMBX-HUUCEWRRSA-N	393.314	4.546	0	1	GJAF	
NC(=S)Nc1cccc(OCCCCCOc2cccc3ncccc23)c1	40846368	QHEIPEZUYRPHKD-UHFFFAOYSA-N	381.501	4.518	0	1	GJAF	
COc1ccc(CSc2nc(Cc3cc(C)cc(C)c3)c(C)c(=O)[nH]2)cc1	40901444	DGVFYDLMKRAKOT-UHFFFAOYSA-N	380.513	4.587	0	1	GJAF	
FCCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1	84725260	MWBQHNRWHJVRDN-UHFFFAOYSA-N	396.506	4.879	0	1	GJAF	
CCOC(=O)[C@@H](C)Oc1ccc(NC(=O)COc2ccccc2[C@H](C)CC)cc1	95560804	MOYYGWKUZBFOJM-IAGOWNOFSA-N	399.487	4.548	0	1	GJAF	
COC(=O)c1cccc(CNc2ccc(N(C)C(=O)Nc3ccccc3)cc2)c1	95578704	QZAVBGJBMLGHFD-UHFFFAOYSA-N	389.455	4.754	0	1	GJAF	
CCc1cc(C(F)(F)F)cc(CC)c1C(=O)C[C@@H]1COCC[C@H]1N1CCCC1	96170652	QDPCAGHQFICOBU-IEBWSBKVSA-N	397.481	4.904	0	1	GJAF	
COc1cccc(C(=O)CSc2nc(C)c(C)n2Nc2ccc(C)cc2)c1	103244320	SWSZMBSJFIXIMW-UHFFFAOYSA-N	381.501	4.667	0	1	GJAF	
CC(=O)Nc1cccc(Oc2cc(NC[C@H]3CC[C@@H]4C[C@@H]3C4(C)C)ncn2)c1	104930502	AFKNPZJETVWIFZ-MDZRGWNJSA-N	380.492	4.712	0	1	GJAF	
O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3C(F)(F)F)nc2c1	116231536	UZOQISATLXPBPB-MRXNPFEDSA-N	387.361	4.526	0	1	GJAF	
Cc1cnn(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1	118626699	SSMMCKPZYZKUOL-OTVXOJSOSA-N	399.844	4.853	0	1	GJAF	
C[C@H]1[C@H]2Cc3cc(Br)c(O)cc3[C@@]1(C)CCN2Cc1ccccc1	169340607	NSACQIZSURMXBW-ZKYUUJBMSA-N	386.333	4.879	0	1	GJAF	
COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2ccc(C(=O)O)cc2)cc1	203671527	PFQJGOZMKDZHJQ-QFIPXVFZSA-N	390.414	4.888	0	1	GJAF	
CO[C@@H]1OC(=O)C=C1CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(COC(C)=O)=CCC[C@H]12	238741566	LGFVSRTUAYWYEN-CDBUUZQWSA-N	390.520	4.564	0	1	GJAF	
CCCCC/C=C\CCCCCCCCCC(=O)NCCS(=O)(=O)O	238784382	OIAJSMGFORXQES-SREVYHEPSA-N	375.575	4.638	0	1	GJAF	
Nc1cc2nc(-c3ccc(COc4cccc(Cl)c4Cl)o3)[nH]c2cc1N	587056949	QMTWNRIZLUXUKI-UHFFFAOYSA-N	389.242	4.873	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3c(Br)cc(Cl)cc31)O2	587370520	FQODCZGKKQGKTM-SFHVURJKSA-N	392.680	4.800	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccc(F)cc1)(c1ccccc1F)[C@@H](C2)C3=O	587425733	GXNUBEWXOQRUSM-MBSDFSHPSA-N	378.374	4.665	0	1	GJAF	
CCCCCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC	587443984	XJRZVDARHSEENB-UZUQRXQVSA-N	382.456	4.762	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(C)nn(-c3ccccc3)c1C)CC2=O	587474431	DUZWPXSFMKDBFV-OAQYLSRUSA-N	376.456	4.854	0	1	GJAF	
CCOC(=O)C(F)(F)[C@H]1CCC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587500464	PDUJWCUKUDEXIF-BTYIYWSLSA-N	392.442	4.658	0	1	GJAF	
C[C@@H](NC(=O)OC(C)(C)C)c1[nH]c2cccc(F)c2c1CCCC1OCCO1	587635562	NKZRYIHVIYHADS-CYBMUJFWSA-N	392.471	4.588	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2ccccc2)(C(F)F)N1	587723055	VBDYDTLXAUVLFD-ZMZPIMSZSA-N	384.239	4.826	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ncc[nH]2)(C2CCCCC2)N1	587791628	MFVUVZQBTQFTAN-HXPMCKFVSA-N	392.316	4.669	0	1	GJAF	
COc1cccc2c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c[nH]c12	587801079	DCXORMXJPKGOIK-MGNBDDOMSA-N	389.268	4.702	0	1	GJAF	
Cc1nc(Cl)ccc1[C@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962964594	YJJILCVTDJZCCP-GOSISDBHSA-N	396.840	4.803	0	1	GJAF	
Nc1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1	1772610377	HBNOVHDANOCZNI-UHFFFAOYSA-N	392.466	4.653	0	1	GJAF	
O=C(O)[C@H](Cc1c[nH]c2ccccc12)N[C@@H](c1cccc(Cl)c1)C(F)(F)F	1857549086	MVLVKGUIKWTPRD-IRXDYDNUSA-N	396.796	4.710	0	1	GJAF	
c1ccc(CN2CCN(Cc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1	1857573180	FWMODKNVZLANTI-UHFFFAOYSA-N	383.495	4.813	0	1	GJAF	
C[C@H]1c2noc(-c3ccc4ccccc4n3)c2CCN1C(=O)c1ccc(F)cc1	1857578247	YZMKIGLDJXEFEW-AWEZNQCLSA-N	387.414	4.788	0	1	GJAF	
CC(=O)CCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C	2356587932	CIVQIQHOLGELHX-MOGNJTFLSA-N	384.516	4.919	0	1	GJAF	
CCC(=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)CCC[C@]1(C)C(=O)CCc1ccoc1	2356597858	WRGBXVVSPJQVPJ-TUNNFDKTSA-N	376.493	4.525	0	1	GJAF	
CCCC(C)=C[C@H](C)C(=O)[C@H](C)[C@@H]1O[C@H]([C@H](C)C(=O)CC)[C@H](C)[C@H](O)[C@H]1C	2356793796	HNQNOHPGHHULEM-ZOGUFKJDSA-N	380.569	4.590	0	1	GJAF	
C[C@@H](C1=CC=C2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C=O	6425821	RDMXTBHNRSLEKA-KYXRZVFMSA-N	384.608	4.892	0	1	GJAF	biogenic
COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1SCc1ccccc1	13651702	LXNMYQKVSWAUAV-UHFFFAOYSA-N	379.481	4.941	0	1	GJAF	
CCN1CC=C(c2ccccc2)[C@@H](C(=O)OCCCCCc2ccccc2)C1	13782828	KITIUYQFZPHNEQ-DEOSSOPVSA-N	377.528	4.978	0	1	GJAF	
COc1ccc(COc2ccc(/C=C3/SC(=S)N=C3O)cc2OC)cc1	28703288	MGKLZXUOTPVLHY-LICLKQGHSA-N	387.482	4.612	0	1	GJAF	
COc1ccc(Oc2c(Cl)cnn(-c3ccc4c(c3)CCCC4)c2=O)cc1	66148832	XFNRZTVDFYQYPZ-UHFFFAOYSA-N	382.847	4.566	0	1	GJAF	
Clc1ccc(-c2cn3cc(I)ccc3n2)cc1Cl	68586021	KQRPOYRSHWFKDE-UHFFFAOYSA-N	389.023	4.913	0	1	GJAF	biogenic
O=C(c1ccccc1)c1ccc(Oc2cc(NCc3cccnc3)ncn2)cc1	82068298	HXTNJKRHKGOPFG-UHFFFAOYSA-N	382.423	4.507	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1ccsc1)n2CC[C@@H]1CCCN1C	82186475	AWEFJOGADJJYCP-KRWDZBQOSA-N	398.580	4.641	0	1	GJAF	
CC[C@@H](C)Cn1c(-c2cccnc2)nc2c(NCc3cccs3)ncnc21	82190264	XBIHBHFCBHMTNA-CQSZACIVSA-N	378.505	4.608	0	1	GJAF	
CC1=C(C(=O)Nc2c(F)cccc2F)[C@@H](c2cccnc2)C2=C(O)CCCC2=N1	104698067	DYJIVGRYOLILQX-LJQANCHMSA-N	395.409	4.807	0	1	GJAF	
CCC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc2c(c1)OCO2	142416922	LZSYVLRDBZMVIK-KRWDZBQOSA-N	396.270	4.586	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C(=O)c5ccc[nH]5)CC[C@@H]4[C@@H]3CC[C@@H]12	169370034	OWMWQKPUPFZUNE-AYBZCOGJSA-N	382.548	4.677	0	1	GJAF	
COc1ccc(-c2cnc3snc(NC(=O)c4ccccc4)c3c2)cc1OC	299819696	DMGGSNRCTMMUSN-UHFFFAOYSA-N	391.452	4.628	0	1	GJAF	
CC(C)N1CC[C@H](NC(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)cc2)C1	299828896	JMJDXUSMRWZRCX-QFIPXVFZSA-N	394.559	4.776	0	1	GJAF	
Cc1cnc2[nH]c(Cc3csc(-c4ccc(Br)s4)n3)nc2c1	587019057	DWUOFMGHECYJMP-UHFFFAOYSA-N	391.319	4.805	0	1	GJAF	
Fc1cc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c2c(F)c1F	587029145	IKKXRGPCACXVRF-UHFFFAOYSA-N	385.374	4.502	0	1	GJAF	
FC(F)(F)Oc1cc(Br)cc2nc(-c3ncccc3Cl)[nH]c12	587065249	MODYEMBPPHMIKI-UHFFFAOYSA-N	392.562	4.939	0	1	GJAF	
CCc1ccc2nc([C@@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c2c1	587111845	DVXBUZTZUWTAFT-IBGZPJMESA-N	375.394	4.544	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCC[C@@H]2[C@H]2CCOC2)[C@@H]1c1ccc(F)cc1	587361041	XHMGQURNPISPGI-AZUKQJKYSA-N	396.458	4.856	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](CCc1cccc(C(F)(F)F)c1C)[C@@H](C2)C3=O	587422325	SZUVZDHSEREWOQ-WBVHZDCISA-N	376.374	4.771	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Br)cc(C=O)c1)CC2=O	587456768	BDYGUSDZYQYUOS-SFHVURJKSA-N	389.245	4.626	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cnn(Cc3ccccc3Cl)c1)CC2=O	587463404	WMAUGLOHVKSHTQ-NRFANRHFSA-N	396.874	4.949	0	1	GJAF	
O=C1C[C@H](c2cccn3c(Br)cnc23)Oc2c1ccc1c2CCCC1	587500315	WELJJFKUYDRWSQ-QGZVFWFLSA-N	397.272	4.682	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCSc1ccc(F)cc12	587572264	USYLLFQFLAHIQU-KNQAVFIVSA-N	394.423	4.884	0	1	GJAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1Cc1ccc(F)cc1F	587655399	FUQFLZUNXMBTLF-UHFFFAOYSA-N	384.332	4.668	0	1	GJAF	
CC(=O)[C@@]1(c2cccc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587696781	FKQNVXZWMVCANV-MGNBDDOMSA-N	396.687	4.608	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2csc(C(C)(C)C)n2)N1	587850959	GWURUGHQWMVLPH-PSLIRLAXSA-N	383.330	4.966	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cnc3ccsc3c2)N1	587855510	GLTQRXBTPMXYQN-XTZNXHDOSA-N	391.309	4.996	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nc(C)c(C)nc1Cl	587860689	CYFYSOHYNBECTG-UHFFFAOYSA-N	382.773	4.627	0	1	GJAF	
NC(=O)N1CCc2sccc2[C@]1(Cc1ccccc1Cl)c1ccsc1	962717755	VKPPZVIUBIPSOU-IBGZPJMESA-N	388.945	4.886	0	1	GJAF	
Cc1ccc(F)cc1[C@@]1(C[C@H](C)CC(=O)O)NCCc2c1sc(C)c2C	963027763	TUIXXBNPIPEKRD-XUSGNXJCSA-N	375.509	4.703	0	1	GJAF	
CC(C)C[C@H](N)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1	1857589704	FRACVNXRTIMXBE-LBPRGKRZSA-N	388.415	4.732	0	1	GJAF	
C[C@@H](Cn1ncc2c(Nc3cc(O)ccc3Cl)ncnc21)c1ccccc1	1857765521	RLPHTFBAVDZPLZ-ZDUSSCGKSA-N	379.851	4.733	0	1	GJAF	
CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]56CCC7(CCCC7)[C@H]5C=CC[C@@](C4)([C@]12O)[C@@]36C	2356321854	ZJEMKRWYRTVJBG-WBSDQKJTSA-N	396.571	4.674	0	1	GJAF	
CC(C)=CCN1C(=O)[C@@]2(CC(C)=C[C@@H](C)O2)c2c(Br)cccc21	36381936	GQSRBYRVJPLSAO-AUUYWEPGSA-N	376.294	4.712	0	3	GJAF	
CC(C)COC(=O)c1ccc(NC(=O)c2ccc3c(c2)-c2ccccc2C3=O)cc1	711821	IVQJGEWPPNCZGZ-UHFFFAOYSA-N	399.446	4.963	0	1	GJAF	
CCCN(CCC)[C@@H]1CCc2c(ccc([C@H](O)Cc3ccccc3)c2OC)C1	27327506	ISTZGGNVALEGHJ-ZJSXRUAMSA-N	381.560	4.951	0	1	GJAF	
O=C(N[C@H]1CCN(Cc2ccc(F)c(F)c2)C1)c1ccc(-c2cccs2)cc1	28529653	VOFRSVXXPJCSAK-SFHVURJKSA-N	398.478	4.698	0	1	GJAF	
CN(C)CCc1cccc2[nH]c(-c3nc(CC[C@@H]4C[C@H]5CC[C@@H]4C5)no3)cc12	36311378	ZEPVJPZDZWBOCS-CGTJXYLNSA-N	378.520	4.691	0	1	GJAF	
C[C@H](COc1ccc2oc3ccc(OC[C@H](C)CN(C)C)cc3c2c1)CN(C)C	39208139	AMQVBFBITJTPLW-HDICACEKSA-N	398.547	4.739	0	1	GJAF	
CC(C)(C)[C@@H](F)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1	40956684	TYEIFASWDOAMRJ-KRWDZBQOSA-N	389.342	4.819	0	1	GJAF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C[C@H](O)[C@]2(C)[C@@H]3C(=CC[C@@H]21)CO[C@H]3O	59779473	TVZPMYDGQOHLDW-XQLSFOQJSA-N	388.592	4.917	0	1	GJAF	
O=C1c2cc(N3CCCC3)ccc2N[C@H](Cc2ccccc2)N1c1ccccc1	72112473	ALGISZFISOZWOB-DEOSSOPVSA-N	383.495	4.928	0	1	GJAF	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(C)o2)C2=C(O)CC(C)(C)CC2=N1	103872611	NQBKCOITAVIKFQ-QVKFZJNVSA-N	399.487	4.755	0	1	GJAF	
Cc1cccc(NC(=O)[C@@]23CCC[C@](NC(=O)c4cccc(Cl)c4)(CC2)C3)n1	169710867	AXIQDNJOMGBWRL-VXKWHMMOSA-N	397.906	4.505	0	1	GJAF	
COc1cc2c(cc1F)-c1nc3ccc(O)c4c3c(c1C2)-c1ccccc1C4=O	586988183	GABUHJNMJMNXBM-UHFFFAOYSA-N	383.378	4.871	0	1	GJAF	
Cc1ccc(C)c2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc12	587018552	GZHNYVDSLBCOLH-UHFFFAOYSA-N	377.469	4.665	0	1	GJAF	
N[C@@]1(c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)C[C@@H]1c1ccccc1F	587157061	RPIJLVQDZRJYIV-ABKXIKBNSA-N	385.748	4.596	0	1	GJAF	
COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(F)c1	587335958	RXPNLNQCLJKXHF-FYYLOGMGSA-N	396.389	4.953	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@](CC2CCCCC2)(C(=O)O)[C@H]1c1ccc(F)cc1	587352664	NFIKCKDTJPSXGM-REWPJTCUSA-N	398.430	4.684	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCC(=O)c3ccccc3)cc1)O2	587398946	GTIHRSUVWKGKPU-QHCPKHFHSA-N	387.435	4.545	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cnn(-c3ccccc3C)c1)CC2=O	587474151	CHLWAJMORBQAAE-HSZRJFAPSA-N	376.456	4.719	0	1	GJAF	
C[C@@]1(c2cc(Br)ncc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587509270	QZMKVKYKJYQWEQ-IBGZPJMESA-N	390.252	4.743	0	1	GJAF	
CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(F)c1F	587555285	GFNRAENKSPMNHC-VGOFRKELSA-N	398.361	4.772	0	1	GJAF	
CSc1ccccc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587613610	OCPNAESBAPNJDY-DENIHFKCSA-N	378.449	4.991	0	1	GJAF	
COc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2CN(C)C)cc1	587623612	YCQJYLRNFYTGAY-UHFFFAOYSA-N	399.292	4.544	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(F)cc(F)cc2F)N1	587716003	CZMBDOPORLCSEG-WNWIJWBNSA-N	388.202	4.803	0	1	GJAF	
CCC[C@H](C)CN1CCC2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12	587766571	GUWHAYCSTKYPOR-LSDHHAIUSA-N	397.376	4.850	0	1	GJAF	
COc1ccc(C)cc1C(=O)CCc1nc2ccc(OC(F)(F)F)cc2[nH]1	587787344	OJGLAOKORKUWOI-UHFFFAOYSA-N	378.350	4.594	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(-c3ccccc3)no2)N1	587796851	QULGTTLFDFUCDW-NSPYISDASA-N	387.252	4.867	0	1	GJAF	
COc1ccc(C)cc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587809570	UGCGZOWBYHRPLT-HXPMCKFVSA-N	378.285	4.703	0	1	GJAF	
CC(C)CO[C@@H]1C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1(C)C	587809819	JQAVHAIKCFRJMJ-IOHHAYIISA-N	384.333	4.789	0	1	GJAF	
COc1ccc2c(c1)CC[C@@]1(C2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587811860	XMXYCBWHFQGYTP-YUNKPMOVSA-N	390.296	4.515	0	1	GJAF	
CC(C)C[C@@H]1CC(=O)C[C@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587817962	NXEBMCBABCWLEE-QUJCMNEKSA-N	382.317	4.733	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCOc3ccccc32)N1	587832750	CNZVNCCFHHXDOQ-BLVKFPJESA-N	376.269	4.539	0	1	GJAF	
COc1cccc([C@]2(c3cnccc3C)c3c(F)cccc3C[C@H]3CCCN32)c1	963092376	AQHFPEAJWOMDFX-NLFFAJNJSA-N	388.486	4.850	0	1	GJAF	
O=C1Nc2ccc(Nc3ccc(F)cc3)cc2[C@H]1Cc1ccc2c(c1)OCO2	1857603264	BNNDZMZGILUBHE-GOSISDBHSA-N	376.387	4.576	0	1	GJAF	
CC(=O)Nc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1	1857654972	LSADLVAUCGWXQD-UHFFFAOYSA-N	391.370	4.727	0	1	GJAF	
COc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1	1911571002	DFOFHBOEGSDWAM-UHFFFAOYSA-N	396.922	4.728	0	1	GJAF	
C[C@@H]1C=C[C@@H]([C@H](O)CC(=O)CCc2ccc(O)c(OC3CCCCC3)c2)CC1	2356462949	KFJBTNJTCAHAGW-LYHRCORUSA-N	386.532	4.959	0	1	GJAF	
COc1ccc(-c2nc(CN3CCCC[C@@H]3c3cccnc3)c(C)o2)c(F)c1	11821423	DERKHLBFFFWQGA-OAQYLSRUSA-N	381.451	4.920	0	3	GJAF	
CCOc1ccc([C@@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1OCC	668067	OLJTXMADEILPPD-OAQYLSRUSA-N	390.483	4.593	0	1	GJAF	
COc1cc2oc(-c3ccc4c(c3)OCO4)cc(=O)c2cc1OCC=C(C)C	14757266	SGQVUQLRURNBCN-UHFFFAOYSA-N	380.396	4.542	0	1	GJAF	biogenic,in-vitro
CN(C(=O)Cc1ccccc1C(F)(F)F)[C@H](CN1CCCC1)c1ccccc1	26574976	SDOIBPHVEMUMEJ-HXUWFJFHSA-N	390.449	4.543	0	1	GJAF	
c1ccc2nc(COc3ccc(C[C@@H]4CCC[C@H]4Cc4nnn[nH]4)cc3)ccc2c1	26723197	AQNPOVSLJSQEIU-PMACEKPBSA-N	399.498	4.528	0	1	GJAF	
CCCCCCOC(=O)CS(=O)(=O)Nc1c(C(C)C)cccc1C(C)C	26742370	UAKRFWNTTYEBBN-UHFFFAOYSA-N	383.554	4.799	0	1	GJAF	
O=C(O)Cc1coc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)ccc12	28822700	USGOBGVRHPNUJT-UHFFFAOYSA-N	383.787	4.947	0	1	GJAF	
CCCc1ncn(CCC(C(N)=O)(c2ccccc2)c2ccccc2)c1CCC	29482624	WXQNOLSPVXJLGZ-UHFFFAOYSA-N	389.543	4.650	0	1	GJAF	
CCSC(=S)SCC(=O)c1ccc(C(=O)Nc2ccccc2)cc1	40412125	AMBOWCFENLDTBA-UHFFFAOYSA-N	375.540	4.893	0	1	GJAF	
N[C@@H]1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)s3)cc2)C1	45191572	FARPKWQISZTUKB-QGZVFWFLSA-N	392.503	4.631	0	1	GJAF	
C[C@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2ccccc2)nc1-c1ccco1	82142111	XJAJPXNZTDJSLT-QFBILLFUSA-N	390.487	4.657	0	1	GJAF	
O=C(O)c1ccc(C[C@@]2(C3=Cc4ccccc4C3)Cc3ccccc3[C@@H]2O)cc1	95553188	COXZEKKBJOWBAG-AHWVRZQESA-N	382.459	4.843	0	1	GJAF	
Cc1ccc(-c2[nH]c(C(=O)NC[C@@H]3CCCO3)cc3c4ccccc4nc2-3)cc1	102714919	NBONCKXCKGSEAW-KRWDZBQOSA-N	385.467	4.552	0	1	GJAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2cccc3ccccc23)n1	142165117	VZRWGPCOHZYQEP-DNVCBOLYSA-N	376.460	4.784	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(-c2ccccc2F)cc1	169350196	LCIIRLMFWOLXDF-WLHOWONFSA-N	377.459	4.532	0	1	GJAF	
CC(C)C[C@H]1C[C@@]2(Oc3c(C=O)c(O)c(C=O)c(O)c31)[C@@H]1CC[C@@H](C1)C2(C)C	238740049	PAWNVKBKXALINZ-OBEAKCLQSA-N	386.488	4.830	0	1	GJAF	
Cc1cc(C)c2[nH]c([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc2c1	586939331	UQLMYBIQEQYWSV-QGZVFWFLSA-N	391.924	4.509	0	1	GJAF	
Cc1cc(Cc2nc3cccc(Br)c3[nH]2)ccc1Br	586977932	WASFUCRURLLILB-UHFFFAOYSA-N	380.083	4.987	0	1	GJAF	
Fc1cc2[nH]c(CCn3ncc4cc(Br)ccc43)nc2cc1Cl	587002805	OKNDTXSMLHBAMY-UHFFFAOYSA-N	393.647	4.710	0	1	GJAF	
FC(F)(F)c1nc2ccncc2cc1-c1nc2c(Cl)cnc(Cl)c2[nH]1	587116452	XSSBGMBKIAUPTK-UHFFFAOYSA-N	384.148	4.894	0	1	GJAF	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(OC(F)(F)F)cccc2[nH]1	587147082	DXCWLBVRUUXZEY-UHFFFAOYSA-N	394.303	4.807	0	1	GJAF	
Cc1ccc2c(ccc3nc([C@H](NC(=O)c4ccccc4)c4ccccc4)[nH]c32)n1	587223535	NTIPSJZNOMOHPJ-JOCHJYFZSA-N	392.462	4.939	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CCc1ccc(OC(C)=O)cc1)CC2=O	587485179	ZZQZASTYLVGGNU-QHCPKHFHSA-N	382.456	4.627	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1[nH]c(-c3ccccc3)nc1C)CC2=O	587487236	WDAJTMKVAVACLW-HSZRJFAPSA-N	376.456	4.924	0	1	GJAF	
CCOc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC(=O)CC	587524402	NUXDCXULLPRWNF-OAQYLSRUSA-N	394.467	4.986	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(Cc1ccccc1F)C1CC1	587568453	LXNZJDUVUBLVSN-XUZZJYLKSA-N	390.410	4.884	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(-c2ncccn2)c1	587586208	JHBUNUFEOLKHNX-OFNKIYASSA-N	396.402	4.552	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(N2CCCC2)c1	587592668	IJTKFTWOERXUDW-QPPBQGQZSA-N	387.435	4.695	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnc(Cl)c2Cl)N1	587706635	RIVPYCHSMZEWQR-NXSYQRQQSA-N	390.083	4.914	0	1	GJAF	
COc1ccc(/C=C/[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587772092	NKEFNMRRARNTGL-FYNNODCOSA-N	391.284	4.589	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccncc2)N1	587779439	SJWGDQOFFIPKNM-LHSJRXKWSA-N	397.291	4.809	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(-c3ccco3)s2)N1	587856314	XORITGPPIABWAG-JDNHERCYSA-N	393.281	4.928	0	1	GJAF	
COc1ccc(C2(c3nc4ccc(Br)nc4[nH]3)CC3(CCC3)C2)cc1	587938213	UOBRMNYHOIQNOS-UHFFFAOYSA-N	398.304	4.979	0	1	GJAF	
CCCCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3[C@H]1C2	653724747	JKAFEYNVKSARQQ-HXUWFJFHSA-N	397.515	4.634	0	1	GJAF	
C[S@](=O)c1ccc([C@H](NC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl	653786668	CUHQSVYNOIRCHU-SIBVEZHUSA-N	387.936	4.575	0	1	GJAF	
COc1ccc2c(c1)[C@@](Cn1nc(C)cc1C)(c1ccccc1)N(C(C)C)CC2	962088759	GRFOYIHTBPRKAJ-RUZDIDTESA-N	389.543	4.719	0	1	GJAF	
O=C(O)c1cccc2c1CCN[C@@H]2c1ccc(-c2ccc(C(F)(F)F)cn2)cc1	963133899	UKRVJLDMORYGJM-HXUWFJFHSA-N	398.384	4.701	0	1	GJAF	
O=[S@](Cc1cncs1)[C@@H](c1ccccc1)c1ccc(Br)cc1	1857543412	WTQVZZYEGQKTRU-HTAPYJJXSA-N	392.343	4.944	0	1	GJAF	
Cc1nccc2c1[nH]c1cc(OCc3cn(C/C=C/c4ccccc4)nn3)ccc12	1857547576	JGJXFPRCXUAJKX-VMPITWQZSA-N	395.466	4.908	0	1	GJAF	
CCN(Cc1ccccc1)C[C@H]1CC(c2ccccc2)(c2ccccc2)C(=O)O1	6384950	XOXHNGJIQWSRGG-XMMPIXPASA-N	385.507	4.810	0	1	GJAF	
CCOc1ccccc1[C@H]1c2cc3c(cc2O[C@](C)(N2CCCC2)[C@H]1C)OCO3	13144071	LPWYMVXRDVBDOS-ZCWWJEROSA-N	395.499	4.786	0	1	GJAF	
CN(C)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21	13646691	WMWCGYUJKNEVBP-UHFFFAOYSA-N	394.471	4.735	0	1	GJAF	
CCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccc(OC)cc1OC	13742186	OLJHQFRRBDKHRJ-UHFFFAOYSA-N	380.444	4.987	0	1	GJAF	
COc1ccccc1CNCc1c(-c2ccccc2)c2ccccc2c(=O)n1C	13742631	UXKKAOOCOPLVSF-UHFFFAOYSA-N	384.479	4.504	0	1	GJAF	
C[C@H]1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccccc2Cl)CC1	13860162	XORPIXFTSZPDAY-KRWDZBQOSA-N	382.935	4.920	0	1	GJAF	
CCOc1cc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2Cc2ccccc2F)ccc1O	16012278	RVXDQELNFFGFNG-WDJPJFJCSA-N	399.506	4.798	0	1	GJAF	
C[C@H]1[C@@H]2Cc3ccc(O)c(Br)c3[C@@]1(C)CCN2Cc1ccccc1	26817391	WHEMVNOXXPKYIS-LFRPXUGBSA-N	386.333	4.879	0	1	GJAF	
CO[C@@]1(C)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2C[C@H]1F	28572156	DVYAAFOTYKFVJB-OCCSQVGLSA-N	383.172	4.954	0	1	GJAF	
Clc1ccc([C@H]2CO[C@](Cn3ccnc3)(c3ccccc3)O2)c(Cl)c1	28770460	UJOWQOKNROYLEP-MOPGFXCFSA-N	375.255	4.831	0	1	GJAF	
COc1ccc(Cl)cc1Nc1cc(C(F)(F)F)nc(-c2cccnc2)n1	40895891	SOGYMKNBQQMAKP-UHFFFAOYSA-N	380.757	4.963	0	1	GJAF	
CNCCNCc1cccc(-c2ccc(-c3nc4c(C)cccc4[nH]3)s2)c1	45193759	MQTCNVROTUXVQU-UHFFFAOYSA-N	376.529	4.576	0	1	GJAF	
COc1cc([C@@H](C)N[C@H](C)c2cccc(Cl)c2)nn1-c1ccc(C(=O)O)cc1	45318437	UIVAGBSYVONCDH-ZIAGYGMSSA-N	399.878	4.644	0	1	GJAF	
C[C@H](CNC(=O)c1ccc2cc[nH]c2c1)c1cccc(C(=O)c2ccccc2)c1	53312406	PHONNECJQGHUDG-QGZVFWFLSA-N	382.463	4.932	0	1	GJAF	
CC(C)CNC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1	63539699	KTWBYGUSEYSRND-UHFFFAOYSA-N	398.942	4.642	0	1	GJAF	
CC/C=C1\CC[C@H]2[C@@H]3CCc4cc5c(cc4[C@H]3CC[C@]12C)C=NS(=O)(=O)O5	72283411	FNNDXXUNDFJLBG-AYFJGMTKSA-N	385.529	4.935	0	1	GJAF	
CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCCCC3)nc2-c2ccccc2)C1	82132942	HMMLFRHXRNVCPC-MOPGFXCFSA-N	392.547	4.785	0	1	GJAF	
COc1ccc(CCNc2cc(-c3ccc(C(C)C)cc3)ncn2)cc1OC	82160456	INSGTIOJACQSJW-UHFFFAOYSA-N	377.488	4.939	0	1	GJAF	
C[C@]1(c2cccc(/C=C/C(=O)Nc3ccc(Cl)cc3)c2)CCSC(N)=N1	96174355	NFDMMLYHZFVISM-URZUPRTMSA-N	385.920	4.659	0	1	GJAF	
O=C(c1ccc2c(c1)N=CC2)N1CCC[C@@H]2c3cc(Br)ccc3C[C@@H]21	100621034	LNHPGSPRPNMZNI-XLIONFOSSA-N	395.300	4.652	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](C[C@H](F)[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1	141079581	NCLAXUOMUSBCQQ-IOJYCFEASA-N	385.523	4.541	0	1	GJAF	
C[C@H]1[C@H]2Cc3ccc(O)c(Br)c3[C@@]1(C)CCN2Cc1ccccc1	169340448	WHEMVNOXXPKYIS-OXTHUFEASA-N	386.333	4.879	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(-c2ccccc2F)cc1	169350199	LCIIRLMFWOLXDF-AVDAGPRSSA-N	377.459	4.532	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NC[C@@H](O)CC	299878385	IYLMKVJIZRRUOL-KSEOMHKRSA-N	388.552	4.711	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3noc(C)c3COc3ccccc3Cl)nc2c1	587063588	QBCGQAKILFQNRV-UHFFFAOYSA-N	397.818	4.545	0	1	GJAF	
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cc(Cl)c(F)c(F)c2[nH]1	587078908	CVYMIVWKRLDERH-LLVKDONJSA-N	381.213	4.872	0	1	GJAF	
C[C@@]1(c2ccsc2C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587375296	MJAUPGXGJNMQEM-UTKZUKDTSA-N	398.411	4.565	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1coc3c(Cl)cc(Cl)cc3c1=O)O2	587380031	OHOUDOPVAUGJGA-INIZCTEOSA-N	390.222	4.697	0	1	GJAF	
COc1ccc(-c2ccc(O)c([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)cc1	587402638	FRMYLBZMNMDEHB-QFIPXVFZSA-N	375.424	4.665	0	1	GJAF	
COC(=O)c1ccc2[nH]cc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2c1	587524923	MLMSSBJZZLQEOG-XMMPIXPASA-N	389.451	4.714	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OCC(F)F)c1	587557714	SNKRFPUDRHEYOF-KNQAVFIVSA-N	398.361	4.739	0	1	GJAF	
CO[C@H](C)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587597640	VKUOAKUEDBFCNR-SJODRWRQSA-N	390.435	4.977	0	1	GJAF	
CSc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O	587613018	METBNZFVCUUFTB-WIYYLYMNSA-N	380.421	4.523	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCO[C@@H](c1ccccc1)C2	587619831	ZRRHLBPJCPPHGO-ZFGGDYGUSA-N	388.419	4.644	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)ccnc2Cl)N1	587701354	BDRHODOPVLLRJM-NXSYQRQQSA-N	390.083	4.914	0	1	GJAF	
C[C@H]1Cc2cc(F)ccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587727019	BANSZQZMONUGEF-QQKBFRNYSA-N	378.260	4.697	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2nccc3ccccc23)N1	587776368	WZNZUZSTFOHGNW-FKIZINRSSA-N	385.280	4.934	0	1	GJAF	
CCO[C@@H]1C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1(CC)CC	587807937	FQPLJHKZAREXJK-PEELUZDISA-N	384.333	4.933	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C	587808888	RCKSUNJOIBGZIV-CWTRNNRKSA-N	378.285	4.837	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc(Br)c(F)cc2[nH]1	587928680	AQZUGZVOMDTIQE-ADLMAVQZSA-N	375.241	4.918	0	1	GJAF	
CCCN1[C@H]2CCC[C@H]1CC1(C2)c2cccc(F)c2CCN1[C@H]1CCSC1	962715762	PHBCLDLXYRPCIE-FHWLQOOXSA-N	388.596	4.812	0	1	GJAF	
CCCOc1cc2c(cc1OC)CCN1Cc3[nH]c4ccc(OC)cc4c3C[C@@H]21	1772608084	GVCJJVSREOMICJ-QFIPXVFZSA-N	392.499	4.629	0	1	GJAF	
Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3ccccc3)cc2)n1	1857574560	KOUOSAPHOUALKH-UHFFFAOYSA-N	381.526	4.975	0	1	GJAF	
COc1ccc2sc(C(=O)Nc3ccc(C(=O)O)cc3)c(OC(C)C)c2c1	3792687	QVIRWOHQZORMBR-UHFFFAOYSA-N	385.441	4.648	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N1CCOCC1	4215583	NNAVXCQJJZNUQM-FGZHOGPDSA-N	386.536	4.683	0	1	GJAF	
COc1ccccc1CNc1ncnc2ccc(-c3ccccc3CN(C)C)cc12	4267818	OFPFHQYNZUOFRF-UHFFFAOYSA-N	398.510	4.979	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@H]1C=C(C(C)C)CC[C@@]1(C)C2	15209979	GOJIPFWYRKXSJU-MBSDFSHPSA-N	386.488	4.825	0	1	GJAF	biogenic
CN(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1	26833491	YARXSQHGGKDVBE-UUWJFWACSA-N	381.347	4.872	0	1	GJAF	
C[C@@H](C/C=C\C[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1/C=C/[C@@H](O)[C@@H](C)c1ccccc1)CC(=O)O	29464842	COKGDDLJFBJGKR-AIQVSFFOSA-N	398.543	4.948	0	1	GJAF	
O=C(CSc1ccccc1)NCCCCNc1ccnc2cc(Cl)ccc12	35190669	QEHGYLGFLBHJMM-UHFFFAOYSA-N	399.947	4.989	0	1	GJAF	
CC1(C)C[C@@H](NC(=O)Nc2ccccc2)c2cc(Br)ccc2O1	36472956	FFVXFFIFPQMXHI-OAHLLOKOSA-N	375.266	4.873	0	1	GJAF	
Cc1cc(NCCc2ccccc2)nc(NC(=N)Nc2ccccc2Cl)n1	45314609	MLFBOLPWYPAWNI-UHFFFAOYSA-N	380.883	4.552	0	1	GJAF	
c1ccc2[nH]c(-c3ccc4oc(-c5ccc(C6=NCCN6)cc5)cc4c3)nc2c1	45484524	AYXCFLPEBWQVMM-UHFFFAOYSA-N	378.435	4.993	0	1	GJAF	
CC1(C)CC(CNC(=O)c2ccccc2-c2nc(Cl)cs2)CC(C)(C)N1	49037620	AZLOYNFUMMUBKL-UHFFFAOYSA-N	391.968	4.750	0	1	GJAF	
CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)cc2C(=N)NO)cc1	73296347	HIAMBMRUVBRUIS-UHFFFAOYSA-N	382.895	4.853	0	1	GJAF	
Nc1nccn2c(C3CCC3)nc(-c3ccc(C(=O)c4ccccc4)c(F)c3)c12	96168083	BDXVSTVUGAHHKD-UHFFFAOYSA-N	386.430	4.616	0	1	GJAF	
O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(Cc2ccoc2)cc1	205319807	ALVHOIYLEUAEHE-UHFFFAOYSA-N	378.859	4.978	0	1	GJAF	
Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cc(C#N)cc(C(=O)O)c2)c1	211107798	IYWBEAYVDVMBRM-UHFFFAOYSA-N	398.344	4.784	0	1	GJAF	
Cc1cc(Cc2nc3cc(Br)c(C)nc3[nH]2)ccc1Br	586977459	PCRJTLLUQBPMCW-UHFFFAOYSA-N	395.098	4.691	0	1	GJAF	
CC(=O)c1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1	586984467	FXPPVBYNRLEDPV-IBGZPJMESA-N	398.304	4.713	0	1	GJAF	
N[C@H](N=O)c1ccc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c2c1	587067654	JIVVGRHHDBUNSS-HXUWFJFHSA-N	392.846	4.766	0	1	GJAF	
Cc1ccc2c3c(cc(-c4cc(C(=O)O)ccc4O)nc13)-c1ccccc1C2=O	587100758	HXFUUIDNZIIZQU-UHFFFAOYSA-N	381.387	4.825	0	1	GJAF	
CC[C@]1(c2ccc(F)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335629	OJEGZFLXUOFYQE-RBBKRZOGSA-N	381.378	4.730	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350965	LYQSSTBHROGVSV-VWNXMTODSA-N	390.410	4.741	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)(c1cc(Cl)cc(Cl)c1)O2	587377412	HYCKUNTUMYTSER-DPZZJQGRSA-N	391.298	4.820	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCN(Cc3ccc(Cl)cc3)CC1)CC2=O	587462936	RPJQVTMEJZWUPF-UHFFFAOYSA-N	399.918	4.998	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(N3CCCCC3)c(N)c1)CC2=O	587477511	YHMHFAFADIPDBB-XMMPIXPASA-N	394.515	4.798	0	1	GJAF	
CC(C)CS(=O)(=O)c1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587532852	PYYKSOQSDSGJLT-JOCHJYFZSA-N	398.524	4.702	0	1	GJAF	
COc1cc(C)ccc1OCc1nc2cc(Br)c(C)c(C)c2[nH]1	587563377	CMUKTLMOWFZUBP-UHFFFAOYSA-N	375.266	4.838	0	1	GJAF	
C[C@]1(CCc2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587571335	NAZVEOFBNBFEIM-NFBKMPQASA-N	378.399	4.884	0	1	GJAF	
CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1	587596431	OPGLYMVPKWZKMU-NFBKMPQASA-N	376.408	4.802	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(F)(F)F)cn2)N1	587711568	HQLSUJSHZCWNMZ-GLEZIHRCSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(N)cc2)(C2CCC2)N1	587748233	VWPZCNHGUQRBPI-MPBGBICISA-N	389.312	4.748	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCOc3ccccc32)N1	587832757	CNZVNCCFHHXDOQ-HXPMCKFVSA-N	376.269	4.539	0	1	GJAF	
Cc1ccccc1-c1cc(O)n(-c2cc(C)n(Cc3ccccc3F)n2)c1O	587945272	LELKMMMPENSRED-UHFFFAOYSA-N	377.419	4.556	0	1	GJAF	
c1ccc(N2CCN3[C@H](Cc4ccccc4[C@@H]3c3nc4cccnc4s3)C2)cc1	962637993	POUZHMVJSTUYKV-DENIHFKCSA-N	398.535	4.528	0	1	GJAF	
CC(C)n1nc(C2CC2)cc1[C@@H]1c2ccsc2CCN1Cc1cccnc1	962999531	SCQWSENYCRUQIO-QFIPXVFZSA-N	378.545	4.946	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12CCN(C(=O)OC(C)(C)C)CC[C@H]2F	963245118	ZMGZDSYXJPBCAI-LLBVYWAGSA-N	390.543	4.908	0	1	GJAF	
S=c1[nH]c2c(c3nnnn13)[C@@H](c1ccccc1)c1ccc3ccccc3c1O2	1857539980	VFPOUXJNJCXNBY-INIZCTEOSA-N	383.436	4.621	0	1	GJAF	
COc1cccc(C2=N[C@@H](c3cccc(OC)c3)[C@@H](c3cccc(OC)c3)N2)c1	1857587742	IFJWQLMPTICGIE-ZRZAMGCNSA-N	388.467	4.545	0	1	GJAF	
CC=C(C)C(=O)O[C@@](C)(CCC(C)C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1	2356311557	BTSHVDOQHPROSU-REWPJTCUSA-N	384.472	4.801	0	1	GJAF	
COc1cc(OC)c(NC(=O)[C@@H](Cc2ccccc2)n2cccc2)cc1Cl	5055276	BRBRECJMTYHQFM-GOSISDBHSA-N	384.863	4.581	0	1	GJAF	
COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC	13474121	PSEOWXHNKGQICS-RBUKOAKNSA-N	382.504	4.555	0	1	GJAF	
Cc1ccc(S(=O)(=O)[C@@H](CCCCCc2ccc(Cl)cc2)C(=O)O)cc1	13604760	VPVQBIHMHRMSID-IBGZPJMESA-N	394.920	4.678	0	1	GJAF	
CC(C)N[C@H](N)c1ccc(-c2ccc(-c3ccc([C@@H](N)NC(C)C)cc3)o2)cc1	19329249	MLUJKSDBDBJFEG-ZEQRLZLVSA-N	392.547	4.524	0	1	GJAF	in-vitro
C[C@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1	34614241	UEBUEWAMMXNGMS-NSHDSACASA-N	399.296	4.756	0	1	GJAF	
CN(CCN1CCN(c2cccc(Cl)c2)C1=O)CC12CCC(CC1)C2(C)C	42990164	GFQWAFBXHVCNHP-UHFFFAOYSA-N	389.971	4.730	0	1	GJAF	
O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1ccc(F)c(F)c1	45336419	QBFIBXTUPLTYFT-UHFFFAOYSA-N	396.353	4.571	0	1	GJAF	
Cc1ccc(-n2cc(Cn3c(-c4cccc(F)c4)nc4ccccc43)nn2)cc1	45497840	UFELYOFCRLWSML-UHFFFAOYSA-N	383.430	4.780	0	1	GJAF	
C[C@@H]1[C@@H](C(=O)N2CCCC2)CC(=O)c2nc3ccccc3cc2[C@@H]1c1ccccc1	66129499	GSHAAZLGGLATQR-YQOVMPOYSA-N	398.506	4.828	0	1	GJAF	
c1ccc(C(CCCNCc2nnnn2C2CCCCC2)c2ccccc2)cc1	73169405	JENBRVXGKFPMSM-UHFFFAOYSA-N	389.547	4.880	0	1	GJAF	
COc1cc(OC)cc(Oc2cc(N[C@@H](C)CCc3ccccc3)ncn2)c1	82067625	AHLBUCUXQNQPQA-INIZCTEOSA-N	379.460	4.719	0	1	GJAF	
COCCN(C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1	95586784	WTCDINHTJWFNSD-UHFFFAOYSA-N	385.471	4.518	0	1	GJAF	
CC1(C)[C@@H]2CC[C@]1(C)c1c2c(C(=O)Nc2nccs2)nn1-c1ccccc1	100489730	BNZSMYYIQWTHIH-SPLOXXLWSA-N	378.501	4.756	0	1	GJAF	
Fc1ccccc1[C@H]1C=C(c2ccc(Cl)cc2OC(F)F)Nc2ncnn21	103622868	RCVRJFNRBVIOPF-OAHLLOKOSA-N	392.768	4.728	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H]1SCCS[C@@H]1C3	586993287	JBYPMHCKTSHAHG-VFNWGFHPSA-N	377.490	4.598	0	1	GJAF	
COc1cc2[nH]c(-c3ncc(NC(=O)OC(C)(C)C)s3)nc2cc1Cl	587023619	RPUXKGOMVZYVOH-UHFFFAOYSA-N	380.857	4.695	0	1	GJAF	
FC(F)(F)Sc1ccc2nc(CSc3nnc(S)s3)[nH]c2c1	587024845	FGAYRYKQUHVBHO-UHFFFAOYSA-N	380.467	4.607	0	1	GJAF	
FC1(F)Oc2cc3nc([C@H]4CCCN4Cc4ccc(Cl)cc4)[nH]c3cc2O1	587073127	CHAQHYMZJHYQLL-OAHLLOKOSA-N	391.805	4.875	0	1	GJAF	
Cc1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1	587091442	LDIYTVGYKVLSKL-UHFFFAOYSA-N	375.272	4.893	0	1	GJAF	
O=C(O)c1ccc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1	587148964	FHAIVOZEJZILGU-IBGZPJMESA-N	380.350	4.708	0	1	GJAF	
CCCCc1ccc(-n2cc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cn2)cc1	587390748	IKHGFLWUHIACPF-QFIPXVFZSA-N	375.472	4.812	0	1	GJAF	
COc1ccc([C@@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c(OC)c1	587401852	ZDQPHISMGZIMIE-DEOSSOPVSA-N	389.451	4.503	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccc(Br)cc1)(C(C)C)[C@@H](C2)C3=O	587416821	GDAXFMZQJODPNU-OXJNMPFZSA-N	387.273	4.757	0	1	GJAF	
COc1ccc([C@@]2(c3ccccc3C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587442629	MGCMYKHKZMDMDO-BWKNWUBXSA-N	386.447	4.703	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Br)ccc1OC)CC2=O	587457576	KSBDNOLEPRBAFF-SFHVURJKSA-N	391.261	4.822	0	1	GJAF	
COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1-n1cnc(C)c1	587513992	CVMUSKUCGJJGOP-QFIPXVFZSA-N	388.467	4.775	0	1	GJAF	
CCc1cc2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cnc2[nH]1	587586732	DEMYVCKSYXFFDO-DENIHFKCSA-N	386.407	4.534	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3cc(F)ccc3n2)N1	587728252	FFQBGOWJAYHBCM-APBUJDDRSA-N	389.243	4.899	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3ncccc3c2)N1	587777411	HJZRSMUDTCTWPZ-MPBGBICISA-N	385.280	4.934	0	1	GJAF	
CCOc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587803036	VOKSZVQYGHYOOT-JEOXALJRSA-N	394.284	4.619	0	1	GJAF	
CCC(=O)C[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587810678	DIYHUFQKVBAPBY-ZUOKHONESA-N	390.296	4.735	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc3ccccc3s2)N1	587859959	ZHQUUXGNPXNRPS-JDNHERCYSA-N	377.282	4.822	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nccc(-c2ccc(OC)cc2)n1	587872490	YNZATOJDAVPXOO-UHFFFAOYSA-N	390.418	4.543	0	1	GJAF	
CC[C@@]1(c2cc(Cl)ccc2Cl)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963014905	AYWCLMYVDYCCKD-FKIZINRSSA-N	375.299	4.700	0	1	GJAF	
O=C(O)c1cccc2c1CCN[C@@]2(Cc1ccc(F)cc1)c1ccccc1Cl	963125124	RWEJJOMDSUHNIJ-HSZRJFAPSA-N	395.861	4.809	0	1	GJAF	
O=C(O)C[C@@H](c1cc(F)cc(-c2cccc(OC(F)(F)F)c2)c1)c1ncco1	1772633477	JJPKKOHAGZZXDK-INIZCTEOSA-N	395.308	4.986	0	1	GJAF	
O=C(C=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1	1857742037	WZBNEZWCNKUOSM-UHFFFAOYSA-N	375.211	4.825	0	1	GJAF	
COc1cccc(SC[C@@H]2CCc3cc([C@H]4CC[C@](N)(CO)C4)ccc3C2)c1	1911584985	CJXOUDFXXWCIQO-QATBIIFWSA-N	397.584	4.550	0	1	GJAF	
CC(=O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C	2356414168	HCAQWVKVUOLAIG-NTFGXVGLSA-N	376.581	4.592	0	1	GJAF	
CCCCC[C@H]1CN(C2CCCCC2)C(=O)[C@@H]1CC(=O)NCc1ccccc1	15935147	CDFQQZIKYMBBBH-RBBKRZOGSA-N	384.564	4.681	0	3	GJAF	
c1ccc(-c2nnc3c4c(c(OCc5cccnc5)nn23)C2CCC4CC2)cc1	13610226	ANKFABXSPKCYOQ-UHFFFAOYSA-N	383.455	4.520	0	1	GJAF	
CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@@]32C)OC1=O	16051746	YVAJWBACBRSVPR-NDUHRLLKSA-N	395.543	4.744	0	1	GJAF	in-vivo
COc1ccc(OC(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@H]2N3C)cc1	27299461	UHKQIPANFISESU-LLUDDFSJSA-N	385.891	4.521	0	1	GJAF	
O=c1oc2ccccc2cc1C1=NN(c2ccccc2)[C@@H](c2ccc(O)cc2)C1	40915080	GNCCEJHCMKUIHD-JOCHJYFZSA-N	382.419	4.854	0	1	GJAF	
CC1=Nc2ccc(Cl)cc2[C@H](c2ccccc2)N1CCNC(=O)c1ccco1	58650442	IPLMZBHGWQTVKV-NRFANRHFSA-N	393.874	4.818	0	1	GJAF	in-vitro
CCN(CC)c1ccc2c(c1)Oc1nc(C)[nH]c(=O)c1[C@@H]2c1ccc(Cl)cc1	66074267	HFSJXYQVSQCDPJ-LJQANCHMSA-N	395.890	4.864	0	1	GJAF	
CN1CC[C@@]2(C)C(=CC1=O)[C@H]1C[C@H]1[C@H]1C3=CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]12	148068823	ADQIUBZAHUPKFB-ROTITDAASA-N	386.539	4.882	0	1	GJAF	
COC(=O)C1=C(C)N=C2C[C@H](C)CC(=O)[C@@H]2[C@@H]1c1ccc(-c2ccccc2)cc1	169728324	AYYPLSZKGYXRJW-FOMAEQEMSA-N	387.479	4.954	0	1	GJAF	
O=Cc1ccc(OCc2occc2-c2nc3cc(Cl)c(Cl)nc3[nH]2)cc1	586901367	TUXOWBIIQJGZRK-UHFFFAOYSA-N	388.210	4.916	0	1	GJAF	
O=S(=O)(/C=C\c1nc2ccc(OCc3ccccc3)cc2[nH]1)c1ccccc1	586924064	GCVJIOPLYWCTAE-YPKPFQOOSA-N	390.464	4.587	0	1	GJAF	
COc1cc(CCc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)ccc1O	586993662	ZAAYOQXMDKZQDB-UHFFFAOYSA-N	397.430	4.651	0	1	GJAF	
Cc1cnc2[nH]c(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)nc2c1	587071677	OMTSEUUEQPOMLZ-OAHLLOKOSA-N	386.883	4.728	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(C)(C)C	587205385	QOMQRTBKMFHWQP-MRVPVSSYSA-N	389.393	4.601	0	1	GJAF	
NC(=O)Nc1cccc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1	587241456	CZVFQLNWKGLHTP-UHFFFAOYSA-N	399.170	4.502	0	1	GJAF	
C[C@@]1(c2c(N)cccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587330231	GDIGAQFQHZCYNM-DENIHFKCSA-N	381.378	4.527	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCC=C(NNc3ccccc3)C1)CC2=O	587470837	ORYVMOXFCDJTEW-HSZRJFAPSA-N	378.472	4.733	0	1	GJAF	
COc1cc(OC)c(OC)cc1C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587525515	PLFWVZYBRVCYEM-XMMPIXPASA-N	396.483	4.558	0	1	GJAF	
CC1(C)C(=O)Nc2ccc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cc21	587526879	RNHZKRGJYSWYEQ-DEOSSOPVSA-N	375.468	4.676	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CCCOc1ccccc1	587597220	QDPPPCFCQUNGQH-TZIWHRDSSA-N	376.408	4.582	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(=O)c2cccc(Cl)c2)N1	587700907	NDMHKHHAVSFIJH-YPMLDQLKSA-N	396.687	4.874	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(F)c(F)cc(F)c2F)N1	587714754	BKLQHQWQPIVRDU-MUCOVADDSA-N	392.165	4.768	0	1	GJAF	
COc1cc(/C=C/[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587805643	GVCOGODBZAFLEN-PFQWQAOGSA-N	392.268	4.591	0	1	GJAF	
CCc1ccc2c(c1)[C@@]1(CCO2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587833645	GZHDHBXMPPIHJV-FKIZINRSSA-N	390.296	4.711	0	1	GJAF	
COc1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1S	587847067	WDEQWOCSWCTNIF-MGNBDDOMSA-N	396.325	4.683	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc3ccccc3s2)N1	587859470	WYOYERRXGPQEHV-ABKXIKBNSA-N	377.282	4.822	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2ccc(Br)c(F)c2[nH]1	587932722	YZSSUEKETDEZDK-ZMZPIMSZSA-N	375.241	4.918	0	1	GJAF	
CC(C)CCOc1cc2nc(C[C@@H]3CCC(=O)[C@H]3C)[nH]c2cc1Br	587963566	OQOBNZCFCIDBSD-STQMWFEESA-N	393.325	4.908	0	1	GJAF	
Nc1ccc(-c2ccc3nc(C4(c5ccccc5)CCC(=O)CC4)[nH]c3c2)cc1N	587970885	NXQAUFNIXIBZJJ-UHFFFAOYSA-N	396.494	4.824	0	1	GJAF	
COc1cc2c(cc1OC)C1(CCC(OCc3ccccc3)CC1)N(C)[C@H](C)C2	962642212	YVCQBORSCOYSEF-MFDWQKDMSA-N	395.543	4.935	0	1	GJAF	
CCCC[C@@]1(CCCC(=O)O)c2cccc(F)c2CCN1[C@H]1CCSC1	962719565	VYJYUQKHOHCAQN-HRAATJIYSA-N	379.541	4.830	0	1	GJAF	
Oc1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1	1772630316	QBZGUCHXCACTQW-UHFFFAOYSA-N	393.450	4.776	0	1	GJAF	
CC(=O)c1c(O)c(CC=C(C)C)c2c(c1O)C[C@@H]([C@](C)(O)CCC=C(C)C)O2	2356430764	QAPHTUIJTLLALQ-FDDCHVKYSA-N	388.504	4.610	0	1	GJAF	
CC(=O)c1cccc(-c2ccnc3c2C[C@@H](C(=O)Nc2ccc(Cl)cc2)O3)c1	61904726	BSHNMJJNPQJPFC-FQEVSTJZSA-N	392.842	4.547	0	3	GJAF	
CCCCNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(OC)cc1OC	2484636	XQNLYBDSMZHHSN-UHFFFAOYSA-N	398.434	4.695	0	1	GJAF	
COc1ccc([C@H]2CCN(C(=O)NCc3ccccc3)C2)cc1OC1CCCC1	13741115	GFTKAPJCTHRDHD-FQEVSTJZSA-N	394.515	4.716	0	1	GJAF	
Cc1c(O)c(=O)ccn1CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	26673452	NMNALWPFBFRYGF-UHFFFAOYSA-N	389.561	4.955	0	1	GJAF	
CC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1	40421560	SMOKXAYUYIKLDV-HARDVPCQSA-N	384.608	4.726	0	1	GJAF	biogenic
N=C(N)C1(NC(=O)c2ccc(CCCCCCCOCC3CCCC3)cc2)CC1	71294882	NMSNSRRVTXKDST-UHFFFAOYSA-N	399.579	4.585	0	1	GJAF	
O=C(c1nnc(-c2ccccn2)o1)[C@@H]1CCc2cc(Oc3ccccc3)ccc2C1	71318836	HLMNHEOLJAXWIH-GOSISDBHSA-N	397.434	4.912	0	1	GJAF	
O=C(CF)N(Cc1cccc2c1OCO2)c1ccccc1Oc1ccccc1	72314985	JHMUPOREYLLSRB-UHFFFAOYSA-N	379.387	4.710	0	1	GJAF	
CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2ccccc2F)C1	82151325	WIYUPHFLWKXOMH-JKSUJKDBSA-N	396.510	4.755	0	1	GJAF	
Cc1csc(NC(=O)c2ccc(COc3ccccc3OC(F)(F)F)o2)n1	95755490	MNVLXKRXAYWKKV-UHFFFAOYSA-N	398.362	4.774	0	1	GJAF	
CCCOc1ccc(C(=O)Nc2cccc(Nc3ccc(OC)cc3)n2)cc1	96273383	KIBMHVXBZLTFFS-UHFFFAOYSA-N	377.444	4.875	0	1	GJAF	
Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@@]23CCN1CC[C@@H](O)c1ccccc1	100843824	MLRMWYVTBABRJB-ZYQDXHPFSA-N	377.528	4.574	0	1	GJAF	
CC[C@H]1C(c2ccc3nc(-c4ccc(OC(C)C)cc4)oc3c2)=NNC(=O)[C@@H]1C	168824710	CPCWVBDHQQIUBT-RDTXWAMCSA-N	391.471	4.778	0	1	GJAF	
NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ccc(Cl)cc3)C[C@H]2CS1	221064706	IOGGTIUSXRFVDN-WILYLXEWSA-N	394.874	4.653	0	1	GJAF	
CCOc1cc(/C=C/c2nc3c(C)nccc3[nH]2)cc(Br)c1OC	586978577	XHWSNIBBZNOTQN-AATRIKPKSA-N	388.265	4.607	0	1	GJAF	
Cc1cc(Br)ccc1-n1cccc1-c1nc2ncnc(Cl)c2[nH]1	586981310	OTKDDGDEKFVLAC-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
C[C@]1(c2ccc(C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356064	YZRCGIAZELTUPH-NFBKMPQASA-N	392.382	4.504	0	1	GJAF	
CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(Cl)c1OCC	587419547	FCFLCTPKLXIAPB-VLIAUNLRSA-N	388.847	4.635	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(-n3nc(C)cc3C)c1)CC2=O	587479055	YAFJJAXSLDTPHC-QFIPXVFZSA-N	376.456	4.854	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@@H]1CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587511190	JFZFSLMWDKQXDY-HJPURHCSSA-N	385.504	4.594	0	1	GJAF	
Cn1ccnc1COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587513331	RPUCVUSBRPVJQY-JOCHJYFZSA-N	388.467	4.584	0	1	GJAF	
CC[C@]1(c2ccc(N(C)C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568725	CYEJZNZKMZIZCI-ZJSXRUAMSA-N	389.451	4.725	0	1	GJAF	
CC[C@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587574174	ZFGAXFFWZKMTLZ-DENIHFKCSA-N	382.362	4.938	0	1	GJAF	
CCCC[C@]1(c2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589087	TUDLPHWGKPBSOF-NZQKXSOJSA-N	375.424	4.835	0	1	GJAF	
CSc1ccc2c(c1)[C@@]1(CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587611938	HQEJOTNIDIJSMT-NZQKXSOJSA-N	390.460	4.917	0	1	GJAF	
CCc1nc2c(s1)[C@@]1(CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587616116	BOMJMZUUERJWLO-GCJKJVERSA-N	393.464	4.605	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2[nH]c3nccc-3cc2Cl)N1	587699367	SGYSLONVSVAICO-BCTVWOGZSA-N	394.675	4.693	0	1	GJAF	
COc1cc(F)ccc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587726306	IECXJENSKLUWNK-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
Cc1oc2c(c1C)[C@]1(CCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587831047	VOFCOBMTCOLGOE-APBUJDDRSA-N	378.285	4.912	0	1	GJAF	
Cc1cc2c(cc1C)[C@@]1(CCO2)N[C@H](C)Cc2ccc(F)c(Br)c21	587834566	LIIKWCTVTBUMFY-ZUOKHONESA-N	390.296	4.765	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCOc3ccccc32)N1	587835805	QNRRNRIZRVTZLR-HXPMCKFVSA-N	376.269	4.539	0	1	GJAF	
COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1SC	587845902	OTPIOKRXWAXQFS-YPMLDQLKSA-N	396.325	4.942	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2sc(Cl)nc2Cl)N1	587853809	RTALQZQZKMOCOZ-RRAGMBSWSA-N	396.112	4.975	0	1	GJAF	
Cc1ccccc1-c1cc(O)n(-c2cc3cnccc3c(Br)n2)c1O	587941800	RHCUSYANSOXVTL-UHFFFAOYSA-N	396.244	4.570	0	1	GJAF	
Cc1ccc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c(Cl)n1	962950653	HMPGIPAWTQZFAG-QGZVFWFLSA-N	396.840	4.803	0	1	GJAF	
FC(F)(F)c1cccc2c1[C@@]1(CCCc3sccc31)NCC21CCOCC1	962956013	OBKYXDLWGOLHEZ-FQEVSTJZSA-N	393.474	4.998	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@H](c3c(Cl)ccc(Cl)c3Cl)c3cccc1c32	963017653	DDAOPUJLQSAXIM-LZVRBXCZSA-N	381.690	4.790	0	1	GJAF	
CC(=O)Nc1c([C@@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)oc2ccccc12	963113239	SOKHKOUCJWKRKG-QMHKHESXSA-N	378.447	4.814	0	1	GJAF	
Cc1ccc([C@H]2CCCN2CCCn2nnc(-c3ccccc3Cl)n2)cc1	1857556203	NPRAAYDIIJOCLE-HXUWFJFHSA-N	381.911	4.529	0	1	GJAF	
Nc1ccccc1NC(=O)/C=C/c1ccc(CN[C@H]2C[C@H]2c2ccccc2)cc1	1857645275	SASWVDSNDIXBIU-CMXTYJTBSA-N	383.495	4.566	0	1	GJAF	
CC(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@@H]2[C@H]1OC(=O)C=Cc1ccc(O)cc1	2356531545	CNRYFYMUJFKVPA-PJKILVJMSA-N	386.532	4.941	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc(C(F)(F)F)cn1	3264051	YXYNHOPUNKILEK-UHFFFAOYSA-N	385.320	4.606	0	1	GJAF	
Cc1ccc(CC(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)cc1	8608080	KNVMUAIXPPLLMD-UHFFFAOYSA-N	388.492	4.917	0	1	GJAF	
CC(C)CC(C/C=C1\C[C@@](/C=C\C(=O)OC(C)(C)C)(CO)OC1=O)CC(C)C	13684036	AKVCUOZKJVRCQK-YTQJOHSUSA-N	394.552	4.587	0	1	GJAF	
O=C(NCCCc1cccc2c1C[C@@H](CCCCc1ccccc1)O2)C1CC1	28131163	KNMYOOZOPHRKCN-JOCHJYFZSA-N	377.528	4.862	0	1	GJAF	
O=C(O)C[C@H]1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(CO)cccc21	36190342	XOXVIHCDCWSEJJ-OAHLLOKOSA-N	383.875	4.730	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2cc(F)cc(F)c2)cc1	38192594	PTFCHFCOVWPZNY-MCYJPLACSA-N	395.449	4.671	0	1	GJAF	
CCOC(=O)C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1	40933479	BLZWKGRUUCYVQX-UHFFFAOYSA-N	396.512	4.864	0	1	GJAF	
Cc1nc(-c2cnc(NCCc3cccc(F)c3)nc2-c2ccco2)oc1C	82166053	BIRDRQRLCAQSSC-UHFFFAOYSA-N	378.407	4.802	0	1	GJAF	
FC(F)Oc1ccc(-c2nnc3cncc(Oc4cccc(Cl)c4)n23)cc1	103303348	KXCPLUGLCFKSCH-UHFFFAOYSA-N	388.761	4.838	0	1	GJAF	
COc1cccc(C)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1	167184108	OQBBJRQFGSHBIH-HOTGVXAUSA-N	397.368	4.714	0	1	GJAF	
COc1ccc([C@H](CNC(=O)c2cc(C)ccc2Cl)N2CCCCC2)cc1	207588888	ZBLIMWRBYCKXNX-NRFANRHFSA-N	386.923	4.614	0	1	GJAF	
Cc1ccc(-c2cc(NC(=O)/C=C/c3ccc(Br)cc3)n[nH]2)cc1	299865132	NICRYUIKMHZOAQ-IZZDOVSWSA-N	382.261	4.800	0	1	GJAF	
Cc1ccc(/C=C/C(=O)Nc2cc(-c3ccc(Br)cc3)[nH]n2)cc1	299866095	OJNFKAPAAGQZSE-IZZDOVSWSA-N	382.261	4.800	0	1	GJAF	
O=c1cc(CO)oc([C@H]2C=C(c3ccc4ccccc4c3)Oc3ccccc32)c1O	299869892	VOUDCIGUERULLV-FQEVSTJZSA-N	398.414	4.556	0	1	GJAF	
COc1cccc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c12	586958636	GXVSBLVWBINPSB-MHZLTWQESA-N	376.481	4.610	0	1	GJAF	
O=C(O)Cc1c(-c2cccc(F)c2)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586988210	GNMXOCVSLNYEHY-UHFFFAOYSA-N	399.377	4.585	0	1	GJAF	
Cc1cncc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c12	587018932	BXLQRQJBADDYPH-UHFFFAOYSA-N	391.319	4.805	0	1	GJAF	
Fc1c(F)c(F)c(/C=C\c2nc3cc4c(cc3[nH]2)OCCCO4)c(F)c1F	587135258	WGBVXZWXQMUHEL-IHWYPQMZSA-N	382.288	4.590	0	1	GJAF	
CC(C)[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341769	XNZVXNBQTOKYMT-GGAORHGYSA-N	377.415	4.837	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OC(F)F)c(Br)c1)O2	587381679	HVQSXUCBRCZENK-HNNXBMFYSA-N	398.203	4.648	0	1	GJAF	
CCc1ccc2c(c1)[C@]1(CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587606778	DPJDSIKHNLHGEQ-URXFXBBRSA-N	388.419	4.594	0	1	GJAF	
CC(C)c1cc(O)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587607875	IQLPZHKLCAGGMF-OFNKIYASSA-N	376.408	4.924	0	1	GJAF	
CSc1ccccc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587613613	OCPNAESBAPNJDY-UGKGYDQZSA-N	378.449	4.991	0	1	GJAF	
CCOc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3c(C(=O)O)cccc23)cc1	587639068	TUWARQQKDVNEQN-UHFFFAOYSA-N	377.318	4.515	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(=O)O)cc2Cl)N1	587695955	OLLXPKDLEBDPHR-BCTVWOGZSA-N	398.659	4.563	0	1	GJAF	
CCCCCCN1CCC2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12	587772334	ZXWVZBRZBBBVIR-OAHLLOKOSA-N	397.376	4.994	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCc2ccc(O)cc2)N1	587830238	CETYESRHHAEIND-CWTRNNRKSA-N	378.285	4.676	0	1	GJAF	
Cc1cccc2c1OCCC[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587832328	BKDLCUZTHSMBNM-RNODOKPDSA-N	390.296	4.847	0	1	GJAF	
COc1ccc([C@@H](c2ccccc2)c2nc3c(Br)ccnc3[nH]2)cc1	587931660	CIFFCUSXGYZSGC-QGZVFWFLSA-N	394.272	4.909	0	1	GJAF	
O=Cc1c(-c2nc(=NCCc3ccccc3)c3ccccc3[nH]2)[nH]c2ccccc12	653762995	XJAGRKUQMFQHPY-UHFFFAOYSA-N	392.462	4.667	0	1	GJAF	
C[C@H](c1cccc(Cl)c1)[C@@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962957762	CNKXESCHGOFQFA-BGFKGFRFSA-N	386.225	4.715	0	1	GJAF	
COc1ccc(C(C[C@@H](C)[C@H](C)CO)c2ccc(OC)c(OC)c2)cc1OC	2356399053	LUBQXODHIQUWKO-HZPDHXFCSA-N	388.504	4.508	0	1	GJAF	
CC(=O)O[C@@H]1C[C@H](C)[C@]2(CC[C@](C)(CC(=O)O)O2)[C@@]2(C)CCCC(C)(C)[C@H]12	2356410745	BZLNSRWWLIAZSP-PTCDVPAOSA-N	380.525	4.573	0	1	GJAF	
CC1=C2CC[C@H](C)[C@@H]2C[C@H](C(C)(C)O)[C@H](OC(=O)C=Cc2ccc(O)cc2)C1	2356756978	JCZVDNPFBZOZIG-NUXXPKPISA-N	384.516	4.861	0	1	GJAF	
CC[C@H](C)COC(=O)[C@H]1CCC[C@](C)(CCCOC(=O)c2ccccc2)O1	2356803851	XMIHGYAKRRRFHX-LRXVAGHRSA-N	376.493	4.541	0	1	GJAF	
COc1ccc2cc3c(N)nn(C(=O)C4CCC(C(C)(C)C)CC4)c3nc2c1	6736921	UNDWKLIICKEJKO-UHFFFAOYSA-N	380.492	4.668	0	3	GJAF	aggregator
COCC[C@H]1CCCCN1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1	12761716	HFNJDCPGZUVPAW-GOSISDBHSA-N	396.462	4.589	0	3	GJAF	
Cc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)CN2C(=O)C(C)(C)C)c1	61942645	YTHJVZJBXOGELC-PMVMPFDFSA-N	392.543	4.843	0	3	GJAF	
CSCC[C@@H](C(=O)NC(C)(C)C)n1c(-c2ccccc2)nc2ccccc21	95599984	WGCAGLMHNYZWMY-IBGZPJMESA-N	381.545	4.912	0	3	GJAF	
Cc1ccc(CN2[C@@H]3CCC[C@@H]2CC(NC(=O)Nc2cccc(F)c2)C3)cc1	1370611	CYWSUVZPOIZCRQ-FGZHOGPDSA-N	381.495	4.841	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccncc1)[C@@H]2O	5596995	IEAWNVNMMQIOKH-LTVDPJLQSA-N	379.544	4.760	0	1	GJAF	
CC(C)(Sc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1)C(=O)O	13826755	FJGHXGCLBVYFHC-UHFFFAOYSA-N	378.856	4.832	0	1	GJAF	
CC1=C(C(=O)O)[C@@H](CCCCCCCCCCCCCCC(=O)O)OC1=O	14681309	RKCUYAAZRBRGTN-QGZVFWFLSA-N	382.497	4.859	0	1	GJAF	biogenic
CCCCc1ccc2[nH]c3c(c2c1)CCN[C@@H]3Cc1ccc(OC)c(OC)c1	26671325	NECRXFMQDMAEFO-OAQYLSRUSA-N	378.516	4.957	0	1	GJAF	
CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(/C=C/c2ccsc2)c1	28457017	PCKMQYIUSPFYGV-MDZDMXLPSA-N	392.524	4.775	0	1	GJAF	
NC(=O)c1cccc(-c2cccc(OC(=O)NCc3ccc4ccccc4c3)c2)c1	40939593	HSPABSYTWRUCGU-UHFFFAOYSA-N	396.446	4.894	0	1	GJAF	
O=C(Oc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1)N1CCCC1	84636007	OJOSPYHWZWYFES-UHFFFAOYSA-N	384.439	4.682	0	1	GJAF	
COc1ccc2cc1COC/C=C/CCOc1cccc(c1)-c1ccnc(n1)N2	95578511	HQKBTTAFASOYDG-NSCUHMNNSA-N	389.455	4.751	0	1	GJAF	
CCC[C@H]1CC(=O)C[C@@]23CCN(CC4CCC4)[C@H](Cc4ccc(OC)cc42)[C@H]13	101739547	ACFWIFQYLDETOO-CTZQYXLCSA-N	381.560	4.759	0	1	GJAF	
COC1CCN(c2cccnc2Oc2ccc(Nc3ccccn3)cc2)CC1	138984865	RVWNRDACMZDRFF-UHFFFAOYSA-N	376.460	4.628	0	1	GJAF	
O=C(CNC(=O)c1ccc(C2CCCCC2)cc1)N[C@H]1CCCc2ccccc21	148834343	SEJNBCOCDTVEAV-QHCPKHFHSA-N	390.527	4.658	0	1	GJAF	
FC(F)(F)Oc1ccc2nc(-c3nc(Br)ccc3Cl)[nH]c2c1	587005121	OAKDRIFLDPBENY-UHFFFAOYSA-N	392.562	4.939	0	1	GJAF	
FC(F)(F)c1cnc2[nH]c(-c3ccccc3OCc3cscn3)nc2c1	587029249	LUSGZQFTDMROIO-UHFFFAOYSA-N	376.363	4.679	0	1	GJAF	
N[C@@H](N=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2c1	587094591	CYZFLTDECQIFFF-ZDUSSCGKSA-N	388.271	4.991	0	1	GJAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3cccc(I)c3[nH]2)c1	587160977	JQEWCGDIZXKDGC-NEPJUHHUSA-N	378.188	4.578	0	1	GJAF	
CC(C)(C)OC(=O)N(Cc1nc2cc3ccccc3cc2[nH]1)C[C@H]1CCCO1	587197035	GYTBQBNPHAHUIR-QGZVFWFLSA-N	381.476	4.632	0	1	GJAF	
COc1ccccc1C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587352150	NWLALFNLIUBXJR-VWNXMTODSA-N	392.426	4.900	0	1	GJAF	
COc1ccc([C@]2(c3cccc(F)c3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587385582	UCNHCTVUCAFTSS-QHCPKHFHSA-N	377.415	4.634	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1cccc(C)c1C)CC2=O	587471550	SZAYAHPZJYVCGO-QHCPKHFHSA-N	381.472	4.714	0	1	GJAF	
Cn1ccnc1COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587513338	RPUCVUSBRPVJQY-QFIPXVFZSA-N	388.467	4.584	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)cc(Cl)c1O	587570702	XGGQWHNADPYHBI-UZLBHIALSA-N	386.762	4.593	0	1	GJAF	
CC[C@@]1(C(F)(F)C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21	587708941	GMEFODYOQXEJPK-JVXZTZIISA-N	390.165	4.925	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OC(F)F)c2)N1	587713500	DHIUOLYWJGPSHD-ABKXIKBNSA-N	386.211	4.813	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3ccc(F)cc3C2)N1	587737033	XTFDPPSDYHZLDY-NSPYISDASA-N	378.260	4.646	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2coc(-c3ccccc3)n2)N1	587775644	SRKPNNMHXJBPPC-ZMZPIMSZSA-N	387.252	4.867	0	1	GJAF	
COc1ccc(-c2nc3cc(Br)cc(Cl)c3[nH]2)c(OC)c1C	587788362	ZRXYHCHKBPCNSF-UHFFFAOYSA-N	381.657	4.971	0	1	GJAF	
CC[C@]1(C2CCC(OC)CC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587813684	WNDRVYJOKFZNBV-ODKZTZPISA-N	384.333	4.933	0	1	GJAF	
CC(=O)Sc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587845591	NSEWZFFCHGQGNT-YPMLDQLKSA-N	394.309	4.850	0	1	GJAF	
CC(C)n1nc([C@@H]2c3ccsc3CCN2Cc2cccnc2)cc1C1CC1	963002280	ZBGIGJRNKIOWCK-QFIPXVFZSA-N	378.545	4.946	0	1	GJAF	
O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2ccc(Nc3ccccc3)cc2)N1	963223489	AYHQTFKFLDUDCE-ZEQRLZLVSA-N	395.462	4.667	0	1	GJAF	
COc1ccccc1CCC(=O)Nc1cc(/C=C/C(=O)O)ccc1CC=C(C)C	1857557774	ITJWNJNADAZNEJ-XNTDXEJSSA-N	393.483	4.873	0	1	GJAF	
O=C(Nc1cccc(F)c1)c1cc(O)nc2cc(-c3ccc(F)nc3)ccc12	1857629218	XZRLBBYDZRVXKA-UHFFFAOYSA-N	377.350	4.533	0	1	GJAF	
O=C(O)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1	15936838	ZUMGTDWMXRZHLA-UHFFFAOYSA-O	392.435	4.668	0	3	GJAF	
CCc1cccc(C)c1NC(=O)c1cn2c3c(ccc(Cl)c3c1=O)O[C@H](C)C2	6877117	ANZCJJWPDYXHAJ-CYBMUJFWSA-N	396.874	4.559	0	1	GJAF	
Fc1ccc([C@@H]2NCCO[C@]23CC[C@H](c2ccccc2C(F)(F)F)CO3)cc1	13817720	SJKYOVFCBLAVEU-YSSFQJQWSA-N	395.396	4.796	0	1	GJAF	
COc1ccc(-c2noc([C@@H]3CN(C)CC[C@H]3c3ccc(Cl)cc3)n2)cc1	26188158	OYBPIQJZJRPTEB-RBUKOAKNSA-N	383.879	4.602	0	1	GJAF	
COc1ccc(C(=O)N(C)c2c(Cl)cncc2Cl)c2cc(C(C)=O)oc12	26276047	FBVRPENWLNLGLG-UHFFFAOYSA-N	393.226	4.622	0	1	GJAF	
Cc1cc(NCCc2ccccc2)n2nc(Nc3cc(Cl)ccc3C)nc2n1	28526874	NHRHUJASDVKCES-UHFFFAOYSA-N	392.894	4.793	0	1	GJAF	
COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@@H]1N2CCCc1ccccc1	36093300	XFTMPSNNVZPRHJ-LUKWVAJMSA-N	381.491	4.568	0	1	GJAF	
O=S(=O)(c1ccc(Cl)cc1Cl)N1CCC=C(c2ccccc2)CC1	42965447	RWTILBWJCNPBSR-UHFFFAOYSA-N	382.312	4.862	0	1	GJAF	
COc1ccc(F)cc1-c1noc(-c2cnc(N3CCCC[C@H]3C)c(C)c2)n1	59226403	JBOJVPKJOBWKEB-CQSZACIVSA-N	382.439	4.634	0	1	GJAF	
C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1	95602575	YPKWKVVZCNHBFI-ZDUSSCGKSA-N	393.830	4.949	0	1	GJAF	
CNC(=O)CCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1	169341906	NMBXLUURCLBDFN-UHFFFAOYSA-N	399.800	4.681	0	1	GJAF	
COC(=O)c1ccc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c2c1	587137790	LNRRNYYWKDRDKA-UHFFFAOYSA-N	383.604	4.572	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cnn(-c3ccccc3F)c1)CC2=O	587467765	RGGKGTMHISFXEK-JOCHJYFZSA-N	380.419	4.550	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(OC[C@H]3CCCO3)c1)CC2=O	587494564	YRXIPGZLUFILKD-VGSWGCGISA-N	382.456	4.609	0	1	GJAF	
CN(C)/C=C/[C@@]1(c2cccc3ncoc23)CC(=O)c2ccc3c(c2O1)CCCC3	587510375	GNYBBZRLJDOUMA-BYUVYSIJSA-N	388.467	4.643	0	1	GJAF	
Cc1ccc([C@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1	587528855	FLNSPAQTDMZJDY-DEOSSOPVSA-N	378.468	4.908	0	1	GJAF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(C)cc3)c([C@@H](C(=O)O)n3cncn3)c2c1	587643415	UEBXYMGNSSZUFS-QRQCRPRQSA-N	388.471	4.922	0	1	GJAF	
COc1cccc(Cl)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587692091	JOPWGUGLOUJVMA-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(Cl)c1	587698871	VVFSEEJXACYOTQ-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
COc1cccc2[nH]cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c12	587800510	BDFBIBIEBQKWMK-APBUJDDRSA-N	389.268	4.702	0	1	GJAF	
CCOc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OC	587803123	WNENCYGGKSNTKV-VOJFVSQTSA-N	394.284	4.619	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CSCc3ccccc32)N1	587854763	GTVQZYDIZSUGGM-VOJFVSQTSA-N	378.310	4.613	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cc1ccccc1F	587860867	HKDQSDNVKLQTBL-UHFFFAOYSA-N	378.325	4.600	0	1	GJAF	
CO[C@@H](C)COC1CCC(c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)CC1	587951633	HZXMNDWBUABVIS-VQSBYGRUSA-N	392.499	4.872	0	1	GJAF	
CC[C@@]1(Cc2nc3c(F)c(F)c(F)c(F)c3[nH]2)CC(=O)c2ccccc2C1	587960954	ONXQRPMLRIMDTJ-FQEVSTJZSA-N	376.353	4.887	0	1	GJAF	
C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(Nc3ncnc4ccc(F)cc34)(C1)C2	1911586058	NVCIIOMQDWKSEQ-ZOEHTXHGSA-N	394.425	4.517	0	1	GJAF	
CC(C)=CCC(C)=CCOc1ccc(C(=O)[C@H](O)Cc2ccc(O)cc2)c(O)c1	2356713882	VDTQLOASZLCFCY-HSZRJFAPSA-N	396.483	4.566	0	1	GJAF	
Fc1c(-c2ccc3ncnc(NCc4cccs4)c3c2)ccc2c1OCO2	64696373	MYVQRBFVXBKGNN-UHFFFAOYSA-N	379.416	4.838	0	3	GJAF	
COc1ccc([C@@H]2O[C@H](c3cc(OC)c(OC)cc3O)[C@@H](C)[C@@H]2C)cc1OC	14641818	AGRZSSOUGCONJZ-NNJKTZBFSA-N	388.460	4.511	0	1	GJAF	biogenic
CC(=O)CCC[C@]1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21	26739582	SOXOUHNJXOHJIK-RUZDIDTESA-N	384.479	5.000	0	1	GJAF	
Cc1nc2nc(-c3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN	35900869	LTTHKONSKZOOKY-UHFFFAOYSA-N	384.270	4.532	0	1	GJAF	
CSCC[C@H](Nc1nc(-c2ccc(C)cc2C)cs1)C(=O)NCC(C)C	82191843	KRYAQUPJLVGWQW-KRWDZBQOSA-N	391.606	4.733	0	1	GJAF	
CCOC(=O)[C@H](C)Oc1ccc(NC(=O)COc2ccccc2[C@H](C)CC)cc1	95560802	MOYYGWKUZBFOJM-SJORKVTESA-N	399.487	4.548	0	1	GJAF	
CCC[C@H](Nc1cncc(-c2ccc(NC(=O)NCC)cc2)n1)c1cccnc1	137543686	ALVKKDALEOMKJW-IBGZPJMESA-N	390.491	4.633	0	1	GJAF	
C[C@@H]1SCCN1C(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1	147489702	XHDDQRLBRXBUOH-HNNXBMFYSA-N	392.484	4.548	0	1	GJAF	
Clc1nccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12	586984604	HIKNSSQZDISQPG-HNNXBMFYSA-N	391.700	4.559	0	1	GJAF	
N[C@@H](Cc1ccccc1Cl)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587058557	GJHILXTZLZSPCB-JTQLQIEISA-N	390.743	4.508	0	1	GJAF	
COC(=O)c1ccc2nc(C3(Nc4ccc(C)cc4)CCCC3)[nH]c2c1OC	587237809	YGDICRPLUUAHEI-UHFFFAOYSA-N	379.460	4.548	0	1	GJAF	
C[C@]1([C@H]2CC2(Cl)Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587324964	BGNWIUUGMNGDJC-JFIYKMOQSA-N	381.230	4.843	0	1	GJAF	
COc1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587351466	MVHXMWBDWCMTHI-GGAORHGYSA-N	378.399	4.814	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3cc(F)ccc3C(=O)O)cc1)O2	587386760	WXCCSOSMPMBTGN-OAQYLSRUSA-N	391.398	4.788	0	1	GJAF	
COC(=O)c1ccc(-c2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1	587400593	RLLLIEUWVFLMSQ-QFIPXVFZSA-N	387.435	4.737	0	1	GJAF	
COc1ccc([C@@]2(CCN(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1F	587503276	GBWZJQYJOHEAGC-XMMPIXPASA-N	397.490	4.526	0	1	GJAF	
CCOc1ccc([C@@]2(/C=C/N(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587513853	UTTITTOABIACFU-KVACCUTFSA-N	391.511	4.900	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587514288	MZFZKDPYHOHOBR-DEOSSOPVSA-N	399.531	4.936	0	1	GJAF	
C[C@]1(c2ccc(OC(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587554562	IQXHYYAIRWBMSB-XMSQKQJNSA-N	398.361	4.871	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2ccc(F)cc2[nH]1	587566728	AGSCYOAPCUFIMK-UGKGYDQZSA-N	375.355	4.716	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCOc1cc(F)ccc12	587569083	KFMJRUMSCGVNFQ-NZQKXSOJSA-N	392.382	4.561	0	1	GJAF	
Cc1ccc2c(c1C)[C@]1(CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607204	GSMMHKSBXRXGIL-QPPBQGQZSA-N	388.419	4.649	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2cc(O)ccc2c1	587608965	NMJQWVVJEPHDLN-ZJSXRUAMSA-N	384.387	4.954	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnccc2C(F)(F)F)N1	587711617	LLWZUTOJYIORHJ-ANRSDYALSA-N	389.190	4.626	0	1	GJAF	
Oc1nc2cc3nc(/C=C\c4ccc(OCc5ccccc5)cc4)[nH]c3cc2[nH]1	587785194	YIYAYVBNNRCFNL-FLIBITNWSA-N	382.423	4.894	0	1	GJAF	
CCc1ccc([C@]2(c3ccccc3OC)NCCc3c2c(C(C)C)nn3C)cc1	962917706	GGGTXNDVJLEKEU-RUZDIDTESA-N	389.543	4.552	0	1	GJAF	
c1ccc(COc2cccc3[nH]cc([C@H]4NCCc5nc6ccccn6c54)c23)cc1	962984665	NHLHKCHVXNHVMH-XMMPIXPASA-N	394.478	4.630	0	1	GJAF	
CN(C)/C=C\[C@]1(c2ccccc2)c2ccsc2CCN1Cc1cccnc1	963006461	IRBNNQQXRPROAW-QPMFXJJASA-N	375.541	4.520	0	1	GJAF	
CCCCCOc1ccc([C@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1	963026880	NQOKVYMJKQMVQQ-XDHUDOTRSA-N	378.516	4.572	0	1	GJAF	
Cc1cc2c(cc1O)[C@@]1(CCC[C@@H](c3ccc(Cl)cc3)C1)N[C@H](C(=O)O)C2	963528473	SSUVLLYUCNRALO-MPHOGZCYSA-N	385.891	4.506	0	1	GJAF	
Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(O)nc4n[nH]c(C)c34)cc2)c1	1772586185	PMEMVPUWPSLRGD-UHFFFAOYSA-N	391.406	4.730	0	1	GJAF	
O=C1C[C@H](c2ccccc2O)Oc2c(Br)cc(Br)cc21	1857648858	MJJPBFGATHSBDQ-CQSZACIVSA-N	398.050	4.624	0	1	GJAF	
CC(=CCc1c(O)cc(CO)c(C=O)c1O)CCC=C(C)CCCC(C)(C)O	2356457220	IOIZASRPFAFSMJ-UHFFFAOYSA-N	390.520	4.559	0	1	GJAF	
COc1ccc(-c2noc(-c3c(F)cccc3Cl)c2C(=O)NC(C)C)cc1	776913	DSGSMVOMHZNZKP-UHFFFAOYSA-N	388.826	4.948	0	1	GJAF	
CCc1ccc2oc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)nc2c1	2495535	SLOMIJHPHVZALZ-UHFFFAOYSA-N	378.453	4.858	0	1	GJAF	
CCOC(=O)C1=C2Nc3cccc4cccc(c34)N2C(=O)C[C@H]1c1ccccc1	3597134	CKUSLIVKOFRVGQ-KRWDZBQOSA-N	384.435	4.561	0	1	GJAF	
C[C@H]1CCC[C@@H](C)N1CCCNC(=O)C(C)(c1ccccc1)c1ccccc1	13733929	GDLSUKNDTHWRCC-OYRHEFFESA-N	378.560	4.762	0	1	GJAF	
COc1ccc(C(=O)c2c(C)n(C[C@H]3CCCCN3C)c3ccccc23)cc1	13781962	IXHRPISTPSNMMJ-LJQANCHMSA-N	376.500	4.674	0	1	GJAF	
O=C(NCCc1ccc(-c2ccccc2)cc1)NCCc1c[nH]c2ccc(O)cc12	14979745	LGIBONZOJNLYMQ-UHFFFAOYSA-N	399.494	4.625	0	1	GJAF	
COc1cc2c(C(=O)c3ccccc3O)nccc2cc1OCc1ccccc1	27558518	JLWAVZWTRQPFTP-UHFFFAOYSA-N	385.419	4.759	0	1	GJAF	
O=C(CN1CCCC1)Nc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1	49070073	QKGFTCLUCPNPIH-UHFFFAOYSA-N	389.286	4.571	0	1	GJAF	
Cn1cc(C(=O)Nc2ccccc2)c2c1-c1nc(Nc3ccccc3)ncc1CC2	64527677	JJXAEKDFALTDJP-UHFFFAOYSA-N	395.466	4.577	0	1	GJAF	
CC(=O)N1N=C(c2cc(C3CC3)nc3ccccc23)O[C@H]1c1c[nH]c2ccccc12	66351940	NCWJTFNDWYVKDD-DEOSSOPVSA-N	396.450	4.833	0	1	GJAF	
COc1ccc(CNCc2coc(-c3ccc(Cl)cc3Cl)n2)c(OC)c1	72102522	DKMNQAKVNIJIRG-UHFFFAOYSA-N	393.270	4.955	0	1	GJAF	
CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5cc(C)ccc5[nH]4)c3c2)c1C	72176958	VLCFHUZWKUYYTB-UHFFFAOYSA-N	396.498	4.895	0	1	GJAF	
CC[C@@H](C)c1nc2nc(N3CC=C(c4ccc(Cl)cc4)CC3)ccc2[nH]c1=O	82231787	YPIGKRQGVZHVGV-CQSZACIVSA-N	394.906	4.779	0	1	GJAF	
Brc1cc(-c2nnc(/C=C/c3ccccc3)o2)[nH]c1Br	95576588	UNFLJABMJYQQOQ-VOTSOKGWSA-N	395.054	4.760	0	1	GJAF	
O=C(NCc1ccncc1)C12C[C@@H]3C[C@@H](C1)CC(c1ccc(Cl)cc1)(C3)C2	101548007	CAOTVXGYTWCKQE-YUOVDFJASA-N	380.919	4.889	0	1	GJAF	
CC(C)c1ccccc1-c1ncc(F)c(NCc2ccc(-n3ccnn3)cc2)n1	169339888	NDHHDZADZPUMLV-UHFFFAOYSA-N	388.450	4.599	0	1	GJAF	
Cc1ccc(-c2nnc(-c3cccc(NC(=O)CCCCCCO)c3)o2)cc1	169353049	INCXLOIITHWYDT-UHFFFAOYSA-N	379.460	4.593	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(-c2ccc(F)cc2)cc1	169360386	QXBQXYGCASROIC-YJSBOMMVSA-N	377.459	4.532	0	1	GJAF	
COc1ccc([C@H]2CC(c3ccc(C)c(C)c3)=NN2c2nc(O)cs2)cc1	169728191	TZPXIYWYNRLAAK-LJQANCHMSA-N	379.485	4.830	0	1	GJAF	
C[C@@H](CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1)C(=O)O	473112997	FEHMFKIZEJQDLX-PXIJXODZSA-N	382.891	4.878	0	1	GJAF	
O=S(=O)(/C=C\c1nc2cccc(OCc3ccccc3)c2[nH]1)c1ccccc1	586924013	DWUOQKYDBKSEEM-PFONDFGASA-N	390.464	4.587	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CC[C@](O)(c1ccccc1)C3	586991093	LJNRUHHKYDQFNQ-AREMUKBSSA-N	393.442	4.528	0	1	GJAF	
CCCOc1cc2nc(-c3[nH]nc(OCC)c3Cl)[nH]c2cc1Br	587065005	KHEROEGHXRMPLD-UHFFFAOYSA-N	399.676	4.556	0	1	GJAF	
Nc1ccnc2[nH]c(/C=C\c3ccc(OCc4cccc(Cl)c4)cc3)nc12	587070461	JCMQORVHXFRKLF-TWGQIWQCSA-N	376.847	4.943	0	1	GJAF	
Cc1cc(Br)cc2nc([C@]3(C)C=C(c4ccccc4F)NO3)[nH]c12	587155627	JGTCQICJIPHXPR-SFHVURJKSA-N	388.240	4.564	0	1	GJAF	
Cc1c(-c2nc3ccnc(Br)c3[nH]2)cc(-c2ccc(F)cc2)n1C	587165411	AQBSSEJPNZPAKE-UHFFFAOYSA-N	385.240	4.840	0	1	GJAF	
CCC[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341382	WLQZHJZWZKTUAP-FYYLOGMGSA-N	377.415	4.981	0	1	GJAF	
CCc1ccc(OCc2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)o2)cc1	587456348	UOGFGCUEFPUXJQ-DVECYGJZSA-N	390.435	4.918	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-n3cccn3)cc1Cl)CC2=O	587461387	JZAXANPTVJXAOQ-HXUWFJFHSA-N	382.847	4.890	0	1	GJAF	
C[C@@]1(c2cc(Cl)ccc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587549632	SDHXUJFWLCFNDQ-RXVVDRJESA-N	381.815	4.505	0	1	GJAF	
COc1ccc(Cl)cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587550285	WLKSCOKFFWWXEH-UGKGYDQZSA-N	396.826	4.931	0	1	GJAF	
Cc1nc(Cl)ccc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587552322	QCOIYUXCCVUYOL-NQIIRXRSSA-N	381.815	4.626	0	1	GJAF	
Cc1cc(Cl)cnc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587554413	XHWDACMOGZQHNY-LAUBAEHRSA-N	381.815	4.626	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc2cc(F)ccc2n1	587572899	XJIRZGDPSLSSDR-OFNKIYASSA-N	387.366	4.782	0	1	GJAF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccccc1Cl	587621956	QUPGEPDIFHGZRZ-UHFFFAOYSA-N	388.652	5.000	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc([C@@H](C)N(C)C)c2)N1	587738496	AXDPDSPLPXQCQO-IZDJOXEWSA-N	391.328	4.834	0	1	GJAF	
COc1ccc(CCCc2nc3cccc(Br)c3[nH]2)cc1OC	587926712	NSMJQFWGWZTTAZ-UHFFFAOYSA-N	375.266	4.518	0	1	GJAF	
CC[C@@]1(Cc2nc3cc(C(=O)OC)cc(Cl)c3[nH]2)CC(=O)c2ccccc2C1	587959546	GTJZCJJMLZJXNT-QFIPXVFZSA-N	396.874	4.771	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](C)(c1ccc(-c3ccncc3)cc1)N(C)[C@@H](C)C2	962568265	FELAICQMYGYFQQ-SSOJOUAXSA-N	388.511	4.906	0	1	GJAF	
CC1(C)CCC(C)([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)CC1	962674031	VBYGOJYVPULVJU-YADARESESA-N	380.532	4.981	0	1	GJAF	
Cc1ccc(C)c([C@@]2(CCCCCC(=O)O)NCCc3c2c(C(C)C)nn3C)c1	962914151	CLYJFLYTVOWPEF-XMMPIXPASA-N	397.563	4.585	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@](CCc1ccccc1)(C1CCCC1)NCC2	962923678	JDXGQEHVEDBCHF-VWLOTQADSA-N	376.544	4.552	0	1	GJAF	
CC(C)n1nc([C@H]2c3ccsc3CCN2Cc2cccnc2)cc1C1CC1	963002275	ZBGIGJRNKIOWCK-JOCHJYFZSA-N	378.545	4.946	0	1	GJAF	
O=C(O)CCC[C@@]1(c2ccccc2Cl)c2c(F)cccc2C[C@@H]2CCCN21	963118442	ZMTDODPOSCJMFR-KSFYIVLOSA-N	387.882	4.998	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]2(Cc1ccccc1Cl)[C@@H]1CCOC1	963271937	YEGDVBIQAMKSLH-VFNWGFHPSA-N	392.326	4.622	0	1	GJAF	
Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccccc3)ncc12	1772600882	PAFUVSUEUDLVML-UHFFFAOYSA-N	399.292	4.721	0	1	GJAF	
O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(Br)o1	1857535471	SHZOLIFLYDBSBO-UHFFFAOYSA-N	379.037	4.818	0	1	GJAF	
c1ccc2nc(-c3nc4ccccc4s3)c(NCCCn3ccnc3)nc2c1	1857560596	WNMBAXPEACOMCG-UHFFFAOYSA-N	386.484	4.605	0	1	GJAF	
CC(=CCO)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@@H](OC(=O)CC(=O)O)CC[C@@]12C	2356497158	CTDDJAPBAKTNOG-GBPOLFSSSA-N	392.536	4.500	0	1	GJAF	
CC=C(C)C(=O)O[C@@H]1C=Cc2c(c(COC(C)=O)c3c(C)coc3c2OC)[C@@H]1C	2356537111	YKHZMXIZOWXAHP-RDTXWAMCSA-N	398.455	4.821	0	1	GJAF	
CCOC(=O)N(C)c1c(CC)nc2c(OCc3ccc(Cl)cc3)cccn12	61896226	VJIYLSABKWWTGE-UHFFFAOYSA-N	387.867	4.722	0	3	GJAF	
Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(OC(C)C)cc2)c1C	13782421	DYLKKVMDOFKPBE-UHFFFAOYSA-N	386.473	4.546	0	1	GJAF	
C[C@H]1CN(CCc2ccccc2)CC[C@@H]1N(C(=O)c1ccco1)c1ccccc1	26730064	FXCXOYFIDLBWSR-REWPJTCUSA-N	388.511	4.880	0	1	GJAF	
CC(=O)N1c2ccccc2S[C@H]1c1cc(Cl)ccc1OCCCN(C)C	28008625	QYQXUHKEIVDOGH-FQEVSTJZSA-N	390.936	4.828	0	1	GJAF	
Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(NCc4ccccn4)n3)ccc21	40402070	WQNZGQPZKQQVSM-UHFFFAOYSA-N	398.392	4.738	0	1	GJAF	
Clc1ccc(N2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)CC2)cc1	45386690	UOYKOEUMKYGXEL-UHFFFAOYSA-N	387.314	4.501	0	1	GJAF	in-vitro
C[C@@H](C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C=O	199381275	KKDRMOLJBBQZAY-KLPNOZIVSA-N	386.624	4.972	0	1	GJAF	
O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccc(Cl)c(Cl)c2)cc1	299835846	YKQFSDLMTUFUNA-UHFFFAOYSA-O	382.270	4.822	0	1	GJAF	
Cc1cc(F)c2[nH]c(/C=C\c3cc4c(cc3Br)OCO4)nc2c1	586998874	QXYWYFMYRRJGTG-IHWYPQMZSA-N	375.197	4.672	0	1	GJAF	
OCCc1ccc2nc(CCN3c4ccccc4Sc4ccccc43)[nH]c2c1	587039264	CAKKBJJLCWTBMN-UHFFFAOYSA-N	387.508	4.943	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1	587040174	GFHQPUMVSLSIFY-VXKWHMMOSA-N	399.519	4.740	0	1	GJAF	
Clc1ccc(CN2CCC[C@H]2c2nc3cc(Br)ncc3[nH]2)cc1	587073308	FVUBJWZOSAQDKM-HNNXBMFYSA-N	391.700	4.711	0	1	GJAF	
Fc1c(F)c(F)c(/C=C\c2nc3ccc(Br)nc3[nH]2)c(F)c1F	587132103	JXASSUJPZGOQTN-RJRFIUFISA-N	390.109	4.586	0	1	GJAF	
O=C1Cc2nc3cccc4c3c(c2[C@@H](c2cccc(Br)c2)C1)CC4	587208102	LICKCJUUQAYFDX-QGZVFWFLSA-N	378.269	4.743	0	1	GJAF	
C[C@]1(CN2CCCCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348462	XFWBXJBQSBEVOQ-FYYLOGMGSA-N	383.463	4.525	0	1	GJAF	
COc1cccc(C2(c3cccc(OC)c3)CC(=O)c3cc(C)cc(N)c3O2)c1	587403501	NSYOTVFQVBQVIW-UHFFFAOYSA-N	389.451	4.503	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(C)(C)Cc2[nH]c(C(=O)O)c(C)c21	587482450	IYKLLFZCYYBRGQ-QHCPKHFHSA-N	397.471	4.513	0	1	GJAF	
C[C@@H](CC(=O)O)[C@@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587505769	PYXUZRBWAKJLSH-LFVRLGFBSA-N	382.431	4.676	0	1	GJAF	
CSc1cc2c(cc1[C@H]1CC(=O)c3ccc4c(c3O1)CCCC4)OCCO2	587532894	PQRCCHHOVLVGSX-GOSISDBHSA-N	382.481	4.765	0	1	GJAF	
Cc1cccnc1-n1cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587576878	LBZXBBGCCZXPSF-OFNKIYASSA-N	398.418	4.589	0	1	GJAF	
C[C@]1(c2cnc3ccsc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587617497	JUVFQNYHBOYWIG-DENIHFKCSA-N	389.432	4.879	0	1	GJAF	
CCOc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F	587724193	FSWUKHRQCLAPJU-NSPYISDASA-N	396.275	4.924	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3ccc(F)cc3[nH]2)N1	587736608	WNRHDSVKQFBNOS-DYBLOJMWSA-N	377.232	4.832	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](N=O)[C@@H]1CC[C@@]2(C)C1(C)C	587738605	BSBBHZFUMDJHAF-WPAKUKMDSA-N	395.316	4.909	0	1	GJAF	
Cc1oc2c(c1C)[C@@]1(CCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587826960	HGPUDYDJFNEDDS-GIGQVBGESA-N	378.285	4.912	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@H]2[C@H]2CCOC2)N1	587836428	UPBVXCDGTDWYLA-QUHUKJRKSA-N	382.317	4.544	0	1	GJAF	
COC(=O)c1cccc(NC(=O)c2ccc(Br)c3ccccc23)c1	621476580	YYNOCBXODWWETM-UHFFFAOYSA-N	384.229	4.641	0	1	GJAF	
CCOc1c(Cl)ccc([C@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1F	962634583	KSXNZKKQTFKVMM-YUNKPMOVSA-N	393.886	4.861	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1cc3cc(C)cc(C)c3nc1O)N(C)[C@H](C)C2	962637713	TVSODYCDKRPUOG-IQMFZBJNSA-N	392.499	4.540	0	1	GJAF	
Cc1cncc(N2CCC[C@@H]([C@H]3NCCc4cccc(-c5ccccc5)c43)C2)n1	962668030	NXOOGODEKGCZSX-PXDATVDWSA-N	384.527	4.555	0	1	GJAF	
O=C1C[C@@H](c2ccccc2)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1	13382660	YIJOIOJBZIMTMQ-INIZCTEOSA-N	384.387	4.607	0	1	GJAF	biogenic
CC1(C)CCC(C)(C)c2cc3c(cc21)CCN3C(=O)c1ccc(C(=O)O)cc1	26382681	VGQWXPNMZZLOKW-UHFFFAOYSA-N	377.484	4.937	0	1	GJAF	
CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)CCc1ccccc1	35190725	FURXTZCHNZKUTG-UHFFFAOYSA-N	381.907	4.781	0	1	GJAF	
Fc1ccc(-c2[nH]cc(CCCN3CCSCC3)c2-c2ccncc2)cc1	43019227	NZBVHDGXMALGBI-UHFFFAOYSA-N	381.520	4.864	0	1	GJAF	
CCCCCOc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3N(C)CC2)OCO4	72116776	OOMFRVBVQKBFTO-GOSISDBHSA-N	395.499	4.745	0	1	GJAF	
CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2ccccc2F)C1	82151578	VVVQQTKNUQCGRH-SJORKVTESA-N	396.510	4.534	0	1	GJAF	
N=C1Sc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C2=NCCCN12	95573172	XCDZSUTUQCUTPM-UHFFFAOYSA-N	377.391	4.745	0	1	GJAF	
NC[C@H](Oc1cnc(-c2ccoc2)c(-c2c[nH]c3ncccc23)c1)c1ccccc1	95920830	GQBPIQNQRCHGPJ-QFIPXVFZSA-N	396.450	4.964	0	1	GJAF	in-vitro
COc1cc2c(cc1OC)[C@H](CCCCCOC(=O)c1ccccc1)N(C)CC2	96923153	XGCGYUIYBYORKN-NRFANRHFSA-N	397.515	4.650	0	1	GJAF	
CCCCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1cccnc1	100703371	GSZKZJRZRNTNDW-HNNXBMFYSA-N	382.489	4.683	0	1	GJAF	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccnc2)C2=C(O)CC(C)(C)CC2=N1	104004050	DALXNYUUKAEQDC-FQEVSTJZSA-N	388.471	4.560	0	1	GJAF	
Cc1ccccc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)nc1	116815472	NETRIIZSLUUEKM-UHFFFAOYSA-N	386.377	4.724	0	1	GJAF	
Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](CNc2nc(C)c(C)s2)CC1	117325706	MPZRUZLCKNUHAY-FZNQNYSPSA-N	392.956	4.517	0	1	GJAF	
Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2ccn3C(C)C)nc1	142244305	UGTVKRSOSGIHFH-UHFFFAOYSA-N	399.498	4.621	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)[C@@H]2CCCCN2Cc2ccc(Cl)cc2)no1	143691635	DKPYBBZNCJNYOY-INIZCTEOSA-N	375.900	4.619	0	1	GJAF	
CSc1nn2cc(-c3nc4ccc(OC(F)(F)F)cc4s3)nc2s1	205908563	GFWJVGHCFSXNHQ-UHFFFAOYSA-N	388.421	4.688	0	1	GJAF	
Nc1nc(Nc2ccccc2)nc2[nH]c(=O)c(-c3c(Cl)cccc3Cl)cc12	221960484	VFOHRBZYCVZVPS-UHFFFAOYSA-N	398.253	4.618	0	1	GJAF	
CN(CCCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1F	299854142	UWJULFQMVVBVHJ-UHFFFAOYSA-N	382.479	4.504	0	1	GJAF	
CCCOc1cc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc2cc1Br	586916659	QFPPMDVIABQDDA-UHFFFAOYSA-N	399.244	4.888	0	1	GJAF	
C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2c(F)cnc(Br)c2[nH]1	587069404	JXHHMIACWKLZCC-QMMMGPOBSA-N	396.647	4.889	0	1	GJAF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2ccnc(Br)c2[nH]1	587075684	LBCHOGVNCMGCLB-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
COC1=C(Br)c2nc3cccc4c3c(c2C1)-c1ccccc1C4=O	587101628	IVDWXAMDQGWNMK-UHFFFAOYSA-N	378.225	4.712	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CN(C(c3ccccc3)c3ccccc3)[C@H]1C)O2	587397276	ZEPNMSKNXFIATG-HFJWLAOPSA-N	398.506	4.775	0	1	GJAF	
O=C1C[C@@H](c2cc(Br)c(F)cc2O)Oc2c1ccc1c2CCCC1	587507737	SAPMNKVYPHYUFW-SFHVURJKSA-N	391.236	4.879	0	1	GJAF	
Cc1cc([C@@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)s1	587532605	QZTISYSGYOZNAZ-JOCHJYFZSA-N	384.497	4.969	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(C(F)(F)F)s1	587553560	FTIFISKNPIITNF-XJKSGUPXSA-N	393.342	4.570	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCc1ccc(Cl)nc12	587553740	VMLJMEDKHARKJZ-XMSQKQJNSA-N	393.826	4.634	0	1	GJAF	
CCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(O)c1	587596353	NYGYCWFVVNAPSD-NFBKMPQASA-N	392.407	4.590	0	1	GJAF	
CCc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O	587608627	MCCWVPLEYUPVOQ-OFNKIYASSA-N	376.408	4.537	0	1	GJAF	
CC[C@]1(C(F)(F)C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21	587708943	GMEFODYOQXEJPK-MADCSZMMSA-N	390.165	4.925	0	1	GJAF	
CCOc1cccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587801513	LFZOJXZJHGURAO-BLVKFPJESA-N	378.285	4.785	0	1	GJAF	
CC[C@]1(c2ccc(O)cc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587835420	WALMRFOCKAEURV-HXPMCKFVSA-N	378.285	4.790	0	1	GJAF	
COc1ccc(OC)c(-c2nc3cccc(OCc4ccccc4)c3[nH]2)c1OC	587926584	JIYAZEFVSIKQLT-UHFFFAOYSA-N	390.439	4.835	0	1	GJAF	
O=N[C@H](COc1cc(F)cc(F)c1)n1c(O)cc(-c2ccccc2Cl)c1O	587945728	QAXDBHWBDABUMW-INIZCTEOSA-N	394.761	4.842	0	1	GJAF	
CN(C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1ccc2c(c1)OCCO2	1857536812	HXZOTJJJRFUOQI-NSCUHMNNSA-N	381.369	4.761	0	1	GJAF	
C[C@@H](Nc1ncnc2sc(-c3ccccc3)c(-c3cccc(O)c3)c12)C(=O)O	1857545048	ZOIJFJMJCQHMJE-GFCCVEGCSA-N	391.452	4.616	0	1	GJAF	
C[C@]12CC[C@@H]3c4cc(-c5ccccc5)c(O)cc4CC[C@H]3[C@@H]1C[C@H](C(=O)O)[C@H]2O	1857643453	FTMFUKQDLSRMMV-TXTIDERMSA-N	392.495	4.587	0	1	GJAF	
N[C@@H](c1ccccc1)c1csc(Nc2cc(Oc3ccccc3)ncn2)n1	61903412	RCEYSXJFTQMLJZ-IBGZPJMESA-N	375.457	4.517	0	3	GJAF	
O=C(O)COc1cccc(CCc2cc(-c3ccccc3)n(-c3ccccc3)n2)c1	585610	JTAFRNFLENEPEL-UHFFFAOYSA-N	398.462	4.788	0	1	GJAF	
CS(=O)(=O)c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1	3832052	GFYZFDVAKCDQST-UHFFFAOYSA-N	392.455	4.953	0	1	GJAF	
Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(N(C)C)c2)c1F	13474013	WKTQHMDHPOBDIS-UHFFFAOYSA-N	398.413	4.603	0	1	GJAF	
Cc1ccc2cccc(OCc3c(C)ccc(N4CCC[C@@H]4C(=O)O)c3C)c2n1	13490013	OCCJUSVUBYYSTB-OAQYLSRUSA-N	390.483	4.792	0	1	GJAF	
CCCCCOc1cc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2n1	13731432	PCOMLXZNQJJKOS-JWTNVVGKSA-N	382.504	4.586	0	1	GJAF	
O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1	13740013	SIHWNFYUDZOYQA-UHFFFAOYSA-N	398.336	4.866	0	1	GJAF	
C[C@H]1c2cccc3c2N(CC3)c2ccccc2N1C(=O)CCN1CCCCC1	28770238	RUIIEBHUNYQWQW-SFHVURJKSA-N	375.516	4.664	0	1	GJAF	
COc1cc2nc(N3CCCCCC3)nc(NCc3cccs3)c2cc1OC	82125305	DLGJPNDXUXUECW-UHFFFAOYSA-N	398.532	4.701	0	1	GJAF	
CO[C@H](CNC(=O)/C=C/c1ccccc1)c1ccc(OCCC=C(C)C)cc1	238739309	IBBVKHJRQTXWQU-UUFSLDAJSA-N	379.500	4.939	0	1	GJAF	
CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(Cl)c2[nH]1	586935249	CWJALQDKEJZCGE-OAHLLOKOSA-N	398.315	4.545	0	1	GJAF	
Cc1ccc(C)c2[nH]c([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc12	586936134	HKSCMQXKIZDJDL-MRXNPFEDSA-N	391.924	4.509	0	1	GJAF	
CCc1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1	586966833	SPBFSGBEWIDGFG-UHFFFAOYSA-N	389.528	4.935	0	1	GJAF	
Cn1nc(C(F)(F)F)cc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586987600	ZKFIJTVEKMUHEH-UHFFFAOYSA-N	395.340	4.571	0	1	GJAF	
Cc1nc(-c2ccccc2)sc1Cc1nc2cc(Br)cnc2[nH]1	587011339	JTSPBLCCGOBLMD-UHFFFAOYSA-N	385.290	4.743	0	1	GJAF	
Clc1ccc(C2=C[C@H](c3nc4cccc(Br)c4[nH]3)ON2)cc1	587076950	PUOASLFFHFFXSV-CQSZACIVSA-N	376.641	4.596	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C1CCCC1	587225875	NJALUZXVFQROEC-OAHLLOKOSA-N	395.406	4.640	0	1	GJAF	
C[C@]1(c2ccc(F)c(N)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328695	BYMMGLHMIQGAOG-IFMALSPDSA-N	381.378	4.527	0	1	GJAF	
COc1ncc(C)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336340	KBBPFMFEKOYXQS-NZQKXSOJSA-N	393.414	4.518	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1c[nH]c4cc(Br)ccc14)[C@@H](C2)C3=O	587416785	FKJVASHAVFQJIM-VBKZILBWSA-N	398.256	4.602	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccc(OC(F)(F)F)cc1)(C(C)C)[C@@H](C2)C3=O	587423646	UORSULPZRVAROI-OXJNMPFZSA-N	392.373	4.893	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCc1cccc(Cl)c12	587551856	KOSKKJLXSQIOCE-UGKGYDQZSA-N	378.811	4.849	0	1	GJAF	
CC1(C)[C@H]2CC[C@]1(C)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@H]2N=O	587574501	XBLLPPMISYPULN-TUFZKCSQSA-N	393.439	4.684	0	1	GJAF	
Cc1nc2cccc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2o1	587588562	SYDXMNMRTYCWDO-XXBNENTESA-N	387.391	4.719	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3ccc(Cl)cc32)N1	587697100	LOJSQZAPNCBHLN-YPMLDQLKSA-N	380.688	4.966	0	1	GJAF	
COc1ccc(CC[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F	587726369	WVZQWQGQPCFSAF-BZNIZROVSA-N	396.275	4.944	0	1	GJAF	
COc1cc(C)ccc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587805720	HIHGUOUPCFEDEU-HXPMCKFVSA-N	378.285	4.703	0	1	GJAF	
COc1ccc([C@]2(C3CC3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587810591	TUUOCTLWBRFGCH-ODXCJYRJSA-N	390.296	4.785	0	1	GJAF	
O=C(CCC(=O)n1nc2cc1Oc1ccc(F)cc1-2)Nc1ccccc1Cl	587874109	QGCWMWLOCKCLRQ-UHFFFAOYSA-N	385.782	4.507	0	1	GJAF	
Clc1cn(-c2ccc3c(c2)CCc2cn(Cc4ccccc4)nc2N3)cn1	653710252	GWIOSKNWHYKDKA-UHFFFAOYSA-N	375.863	4.613	0	1	GJAF	
COc1cc([C@H]2NCCc3c(C)ccnc32)ccc1OCc1cccc(C)c1C	963094531	YITOGFPSGRFBRY-XMMPIXPASA-N	388.511	4.830	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@]12C=CN(CC(C)=O)c1ccc(OC)cc12	963232153	CWIINQQODORRAI-BVZFJXPGSA-N	390.527	4.518	0	1	GJAF	
O=C1CCS[C@H](c2ccccc2)N1CCNc1ccnc2cc(Cl)ccc12	1772598830	HGMKZRWLTGKODD-OAQYLSRUSA-N	397.931	4.964	0	1	GJAF	
O=C(N[C@@H](CO)c1cccc(Cl)c1)[C@H]1CC(F)(F)CC[C@@H]1c1ccccc1	1857656400	PJLHZPFIYHRJJO-QYZOEREBSA-N	393.861	4.709	0	1	GJAF	
Cc1ccccc1N=c1[nH]c(Nc2ccc(N3CCCCC3)cn2)ncc1Cl	1911580761	ALNCIPDHUNUCFA-UHFFFAOYSA-N	394.910	4.733	0	1	GJAF	
COc1ccc2nccc(C3=CC[C@@H]4CCN(C(=O)c5ccccc5)[C@@H]3C4)c2c1	1616197	JLWRMXHSXXLZGM-MZNJEOGPSA-N	384.479	4.952	0	1	GJAF	
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C	7997691	RQZAXGRLVPAYTJ-FIJLXMTKSA-N	384.516	4.575	0	1	GJAF	
Fc1ccc(CN2CCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)cc1	13762484	BUOWEEIISDGZDM-UHFFFAOYSA-N	394.881	4.602	0	1	GJAF	
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cccc(C(=O)O)c2)cc1	13823659	ODQUSNLOHRCFHW-UHFFFAOYSA-N	398.890	4.785	0	1	GJAF	
CC1=C2CC[C@H](C)[C@@H]2C[C@H](C(C)(C)O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)C1	15265000	JCZVDNPFBZOZIG-YMUKDKCMSA-N	384.516	4.861	0	1	GJAF	
CCOP(=O)(OCC)C(Nc1ccccc1)P(=O)(OCC)OCC	26512093	UTRPSXLCHLHKEF-UHFFFAOYSA-N	379.330	4.914	0	1	GJAF	
COc1ccc(Br)cc1CCc1c(F)cccc1-c1ncc[nH]1	28385514	ABZSBXQQMIKGRR-UHFFFAOYSA-N	375.241	4.772	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C	33820832	CXKBELIUTOXJMR-ZVTQFMQASA-N	390.564	4.686	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	33820903	QYRFTAHJXQIHPE-ZEZONBOOSA-N	386.532	4.670	0	1	GJAF	
Cc1nc2ccc(F)cc2c(Nc2ccc(N3CCN(C)[C@H](C)C3)cc2)c1C	52961958	OGGREUDUNWRXNK-OAHLLOKOSA-N	378.495	4.875	0	1	GJAF	
CSc1ccc([C@H](O)c2nnc(Nc3ccc(F)c(Cl)c3)s2)cc1	82081908	MZHRAMVLRFERKY-AWEZNQCLSA-N	381.885	4.878	0	1	GJAF	
O=C1C(c2ccccc2)=C(c2ccc(-c3ccccc3)cc2)C[C@H]2C[C@@H](O)CN12	84631948	SHURKGBPFAZXIA-DHIUTWEWSA-N	381.475	4.630	0	1	GJAF	
COc1ccc2c(c1)c(C)c(C[C@H](C)C(=O)O)n2C(=O)c1ccc(Cl)cc1	95584145	GODRXEWLLCLCKB-LBPRGKRZSA-N	385.847	4.563	0	1	GJAF	
CC1=Nc2ncnn2[C@@H](c2ccccc2Cl)/C1=C(/O)OCc1ccccc1	103541468	RBQBFYCJBAJKQU-VZCCSQPZSA-N	380.835	4.613	0	1	GJAF	
Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1	169333969	XDTTYINKCXQPSK-UHFFFAOYSA-N	379.423	4.960	0	1	GJAF	
C[C@@H](NCc1cc2cc(S(C)(=O)=O)ccc2[nH]1)c1cccc2ccccc12	200339459	FHWXNNHLLAGJTK-OAHLLOKOSA-N	378.497	4.575	0	1	GJAF	
O=C(c1occc1-c1ccccc1)N1[C@H]2CC[C@H]1[C@H](COc1ccc(F)cn1)C2	220717634	YKTKMMCOGAPSHY-QRFRQXIXSA-N	392.430	4.553	0	1	GJAF	
Cn1c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)nc2ccccc21	586988120	ZOOFLLCZZMRXJA-UHFFFAOYSA-N	377.403	4.706	0	1	GJAF	
FC(F)(F)c1cnc2[nH]c(-c3csc(-c4ncccc4Cl)n3)nc2c1	587017609	NNCQCZADDCSNPB-UHFFFAOYSA-N	381.770	4.816	0	1	GJAF	
Ic1ccc2nc(CSCc3ccsc3)[nH]c2c1	587027537	RQEMTEPJFYEQOG-UHFFFAOYSA-N	386.283	4.662	0	1	GJAF	
CCCOc1cc2nc(-c3csc4c3CCOC4)[nH]c2cc1Br	587031372	FRZCSSCWGMLVON-UHFFFAOYSA-N	393.306	4.915	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2F)c1	587143308	AWQJUGUJAQUGLC-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
CC(C)(C)[C@]1(Cn2cccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339049	DHXLLLURBROVAT-NFBKMPQASA-N	394.446	4.572	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2=O	587468294	DTKQAWMNSVYVBF-QFBILLFUSA-N	391.508	4.618	0	1	GJAF	
C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C2CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587509464	HKYZBLGUBIHUKP-MYYSRTQBSA-N	399.531	4.983	0	1	GJAF	
CCOC(=O)c1cc(C(=O)OCC)n(-c2c(C)[nH]c3ccc([C@H](C)CC)cc23)n1	587643789	XIPCVXCBWVTZHK-CYBMUJFWSA-N	397.475	4.529	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3cc(F)ccc3n2)N1	587728285	FFQBGOWJAYHBCM-OVWNDWIMSA-N	389.243	4.899	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnc(C(C)(C)C)c2)N1	587773246	PWMYCAWYBHZLJL-VOJFVSQTSA-N	377.301	4.904	0	1	GJAF	
CSC[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587845957	PBNDOUZWIHIJFA-KPZWWZAWSA-N	380.326	4.729	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc3c(s2)CCC3)N1	587855404	GAVHWNZKBSROHS-YPMLDQLKSA-N	380.326	4.936	0	1	GJAF	
CCC[C@@H](C)CN1CCC2(CC1)c1ccsc1CCN2Cc1cccnc1	963003950	FBSDDKVDZZSDQP-LJQANCHMSA-N	383.605	4.929	0	1	GJAF	
Cc1cccc([C@@]2(c3ccnc(C)c3)NCC(C)(C)c3ccc4c(c32)OCO4)c1	963391088	PPUSDDRJIRUANF-VWLOTQADSA-N	386.495	4.600	0	1	GJAF	
CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1[C@H]1NCCc2cc(Cl)ccc21	963391415	SPLKOSFCHAMLPW-RTWAWAEBSA-N	398.934	4.889	0	1	GJAF	
CSc1ccc(CN2CC[C@]2(C)C(=O)Nc2cnc3ccccc3c2)cc1	61929395	HZBQMEZTQRLARR-JOCHJYFZSA-N	377.513	4.560	0	3	GJAF	
O=C1C[C@H]2CCN(C(=O)c3ccccc3)[C@H]3CCC[C@@H]([C@@H]1Cc1ccccc1)[C@@H]32	211061586	BGZCYSBAKODKKV-FCRIMTMASA-N	387.523	4.765	0	3	GJAF	
CC(C)=CCC/C(C)=C\CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O	13507240	VWFJDQUYCIWHTN-GNESMGCMSA-N	382.330	4.632	0	1	GJAF	in-vitro
NCc1c(N)nc(-c2cccc(Cl)c2)nc1-c1ccc(Cl)cc1Cl	14948341	VWTHRSJZPYHTKN-UHFFFAOYSA-N	379.678	4.812	0	1	GJAF	
CCCCc1nc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc2o1	28523301	JQSIZDJVXVZHKC-UHFFFAOYSA-N	394.519	4.954	0	1	GJAF	
C[C@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1	28824243	NOUXCOKPRXVTDP-FQEVSTJZSA-N	390.455	4.534	0	1	GJAF	
O=C(COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)Nc1ccc(F)cc1	40973408	BQYMEYXNIVUONK-UHFFFAOYSA-N	389.382	4.617	0	1	GJAF	
COc1ccc(-c2cc3c(=O)cc(O)oc3cc2SCc2ccncc2)cc1	40975091	VLUYCYZIJVJPEG-UHFFFAOYSA-N	391.448	4.862	0	1	GJAF	
Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(F)nc4)cc3)cn12	43024628	RDMFLPVCZMTDDR-UHFFFAOYSA-N	386.430	4.974	0	1	GJAF	
CN1CC[C@@H](n2cc(S(=O)(=O)c3cccc4ccccc34)c3ccccc32)C1	49033562	FXHPFKQLFZFAMD-GOSISDBHSA-N	390.508	4.504	0	1	GJAF	
CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ccnn4C)cc23)CC1	95582603	WRURBHLNYRDTFF-UHFFFAOYSA-N	388.490	4.979	0	1	GJAF	
Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(Cl)cc1	96929247	GFWQWDHTPPZUNH-LAUBAEHRSA-N	397.950	4.964	0	1	GJAF	
CC1(C)CC2=Nc3nc(-c4ccccc4)nn3[C@H](c3ccc(O)cc3)C2=C(O)C1	104036636	MOJFECDPGFVSEQ-HXUWFJFHSA-N	386.455	4.958	0	1	GJAF	
CCOC(=O)[C@@](C)(CC(C)C)c1ccnc2c(-c3ccc(Cl)cc3)cnn12	115650169	CPFRWWVBDZSMHO-NRFANRHFSA-N	385.895	4.917	0	1	GJAF	
Cc1cc([C@H](Nc2cccc(CN3CC(C(=O)O)C3)c2)C(C)C)ccc1Cl	118390138	YBXVSFJFQRRNRN-OAQYLSRUSA-N	386.923	4.974	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1ccc(OC(F)F)cc1	167403486	QJXPQQXXQSQUCE-MRXNPFEDSA-N	391.414	4.559	0	1	GJAF	
Cc1ccc(C2=NN(C3=NC(=O)CS3)[C@H](c3cccc4ccccc34)C2)cc1	169336260	TYVIXJVZGLOQNA-NRFANRHFSA-N	385.492	4.929	0	1	GJAF	
C[C@]1(c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)CCSC(N)=N1	169686906	IWWGBVXANGOSBF-GOSISDBHSA-N	393.434	4.625	0	1	GJAF	
O=C(O)/C=C\c1ccccc1-c1nc2cc(Br)cc(Cl)c2[nH]1	586881384	DRKQSTSSJLZMCX-WAYWQWQTSA-N	377.625	4.744	0	1	GJAF	
Clc1nccc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c1Br	586979586	QQJHOXXMDMGJSC-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
Cn1nc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c2ccccc21	586987255	LWAVWEDCPANZHN-UHFFFAOYSA-N	377.403	4.706	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CCC[C@@H]3c1ncccc1O	586987410	ALQIJNZQGRFJOS-HNNXBMFYSA-N	394.430	4.721	0	1	GJAF	
FC(F)(F)Oc1ccc2[nH]c(-c3cccn4c(Br)cnc34)nc2c1	587008590	ZENZSYTZLQHQBD-UHFFFAOYSA-N	397.154	4.539	0	1	GJAF	
O=C(O)c1cc(F)cc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc12	587083306	NEZXBGCFRBTATK-UHFFFAOYSA-N	376.174	4.922	0	1	GJAF	
Clc1ccc(I)cc1-c1nc2c(Cl)ccnc2[nH]1	587182326	DZOJIYINRBDJTH-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
Cc1cc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c2cc1F	587259047	WAUPKJDEYIGJOQ-SFHVURJKSA-N	376.435	4.582	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1Cc1ccccc1OC)CC2=O	587469448	FECJZSSRQFTWIW-HSZRJFAPSA-N	391.467	4.910	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCCc3cc(C(=O)OC)ccc31)CC2=O	587480246	ODZBLUGCGQPGAU-DEOSSOPVSA-N	394.467	4.718	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(Oc3ncccn3)c1)CC2=O	587489699	NEFWAUPFGIINDO-HSZRJFAPSA-N	390.439	4.808	0	1	GJAF	
C[C@@]1(c2ccc(Cl)c(N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542028	HMRVFRGLESAQLF-NQIIRXRSSA-N	381.815	4.505	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2nccc-2c1Cl	587551471	FQDONHPVJOPAFC-OXQOHEQNSA-N	392.798	4.576	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3cc(F)ccc3n2)N1	587728282	FFQBGOWJAYHBCM-GIGQVBGESA-N	389.243	4.899	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnc3ccc(F)cc23)N1	587735789	VHEXCQRYXWURMV-GIGQVBGESA-N	389.243	4.899	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](N=O)[C@@H]1CC[C@@]2(C)C1(C)C	587741724	OTRWREJVJNVEKF-FTOJYNHCSA-N	395.316	4.909	0	1	GJAF	
COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1C	587808400	PYKRGYVSNSCTIW-XTZNXHDOSA-N	394.284	4.537	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(C2CC2)[nH]n1	587860129	PGOMUJKFWNQGCI-UHFFFAOYSA-N	391.258	4.545	0	1	GJAF	
Cc1c(F)ccc2c1[C@]1(NCC2)C(Oc2ccccc2)=COc2cc(O)ccc21	962376756	QKYKJECMKDOYLI-XMMPIXPASA-N	389.426	4.542	0	1	GJAF	
C[C@]1(c2ccc(-n3ccc(=O)cc3)cc2)NCCc2c(Cl)cc(Cl)cc21	963103846	GVGMECSCKQTSKV-OAQYLSRUSA-N	385.294	4.554	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]2(c1ccc([C@H](C)C(=O)O)cc1)C(C)C	963258665	PUWOORMLCWCBAS-RCDICMHDSA-N	387.907	4.582	0	1	GJAF	
CCN=c1cc(-c2ccc(NC(=O)Nc3ccc(OC)cc3)cc2C)cc[nH]1	1857763986	RMTYADFFAHQISU-UHFFFAOYSA-N	376.460	4.563	0	1	GJAF	
S=C(SCc1nc2ccccc2s1)N1CCN(c2ccccc2)CC1	1911582707	QRTXELHNCQAQDN-UHFFFAOYSA-N	385.583	4.637	0	1	GJAF	
CC(C)n1nccc1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	6550870	GEZJJGFYLSJLGP-UHFFFAOYSA-N	389.908	4.513	0	3	GJAF	
c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCN1	28365679	QTXLIUXPLHZAAN-UHFFFAOYSA-P	398.554	4.666	0	1	GJAF	
Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCc4ccccc4)cc3)c2)o1	29131254	QPHJAKYGFBAGRJ-UHFFFAOYSA-N	383.451	4.950	0	1	GJAF	
COC(=O)[C@H]1C[C@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@H]2N(C)C1	29481311	XZGFPVWYZKSGAV-RBDMOPTHSA-N	380.532	4.670	0	1	GJAF	
Cn1c(C(C)(C)C)c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n1-c1ccccc1	38157798	ZLYDOKIRSQSMRT-UHFFFAOYSA-N	398.894	4.771	0	1	GJAF	
CN(C)C(=O)Nc1cc(C(=O)c2cccnc2)cc(-c2cccc3[nH]ccc23)c1	66112735	JAIFWRGFGBYWMC-UHFFFAOYSA-N	384.439	4.554	0	1	GJAF	
Cc1ccc(-c2ccc(Cl)c(C(=O)NCCc3ccccc3Cl)c2)nn1	72179580	REIPADPVLXOMRB-UHFFFAOYSA-N	386.282	4.731	0	1	GJAF	
Cc1ccc2nc(Cc3ccc(NC(=O)[C@H](C)Oc4ccccc4)cc3)[nH]c2c1	72180805	ANJZCFUZSLOKBA-KRWDZBQOSA-N	385.467	4.868	0	1	GJAF	
COc1cccc(-c2ccc3nnc(-c4cccc(OC(F)(F)F)c4)n3c2)c1	82082142	WIHMAOUZPXLSLS-UHFFFAOYSA-N	385.345	4.971	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1ccsc1)n2CCc1ccccn1	82186470	ZKQJHLVZRPCALP-UHFFFAOYSA-N	392.532	4.795	0	1	GJAF	
CCOC(=O)c1c(O[C@@H]2C[C@@H](C)CC(C)(C)C2)cc(Cc2ccccc2)[nH]c1=O	95588229	QPHLZDZMLJSDAT-VQIMIIECSA-N	397.515	4.736	0	1	GJAF	
Cc1cccc(C)c1OCc1cc(C(=O)N2C[C@H]3C[C@@H]4C[C@H](C3)C[C@H]2C4)no1	103341677	WAUUXAYOICYQOF-QGFMHUBQSA-N	380.488	4.521	0	1	GJAF	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(O)CCCC2=N1	104071574	SLXRQHVJUOYMIB-JOCHJYFZSA-N	389.451	4.944	0	1	GJAF	
Cc1nc(N[C@H](C)c2cccc(C(=N)N)c2)cc(-c2ccc3ncsc3c2)n1	142195424	AXTZUUZLKVLJOT-GFCCVEGCSA-N	388.500	4.519	0	1	GJAF	
COc1cc2c(C)[nH]c(=O)c(Cc3cncc(-c4ccccc4)c3)c2cc1OC	169703358	NKZHEVTWRDRQNI-UHFFFAOYSA-N	386.451	4.507	0	1	GJAF	
Cc1noc2ccc(N3C(=O)c4nn(C)c(C)c4[C@@H]3c3ccc(Cl)cc3)cc12	220399516	KKNOUVNOCNNTDD-FQEVSTJZSA-N	392.846	4.581	0	1	GJAF	
CC(C)[C@@](C)(O)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1	586891629	URBHHSFYXIQHSW-LJQANCHMSA-N	391.393	4.698	0	1	GJAF	
Cc1ccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2c1	587005988	DCLWWKVTTWNEAO-UHFFFAOYSA-N	394.272	4.511	0	1	GJAF	
CCN1C(=O)C[C@@H](c2nc3cc(F)c(F)cc3[nH]2)[C@@H]1c1ccccc1Cl	587061106	JYIZPPCBNDDJQQ-ZMZPIMSZSA-N	375.806	4.572	0	1	GJAF	
CC(C)CCOc1cc2nc(-c3cncc(F)c3)[nH]c2cc1Br	587176697	CSEKZUXAIGKIPC-UHFFFAOYSA-N	378.245	4.951	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(Cl)c(F)c(F)c2[nH]1)C(C)(C)C	587204827	MCIRSARIKOXRFP-NSHDSACASA-N	387.858	4.976	0	1	GJAF	
O=C1Cc2nc3cccc4c3c(c2[C@H](c2cccc(Br)c2)C1)CC4	587208100	LICKCJUUQAYFDX-KRWDZBQOSA-N	378.269	4.743	0	1	GJAF	
CCN(CC)CCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341351	XAYUMQHKVCOGQQ-FYYLOGMGSA-N	385.479	4.771	0	1	GJAF	
C[C@@]1(c2cnc3ccoc3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587344565	HAUJONKHSNETSG-GMAHTHKFSA-N	389.382	4.947	0	1	GJAF	
Cc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O	587346872	AKVNATVTOGEKLQ-GGAORHGYSA-N	378.399	4.820	0	1	GJAF	
CC[C@@]1(c2cccc(O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348676	DRAMQUVZUZXBPB-GGAORHGYSA-N	378.399	4.901	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cc(Cl)ccc1O)[C@@H](C2)C3=O	587419201	JZCVVKVHDPNQNR-FDDCHVKYSA-N	392.838	4.745	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(C(F)(F)C(F)(F)F)[C@@H](C2)C3=O	587422903	VYCTWDBWDIBZGW-GUYCJALGSA-N	384.300	4.536	0	1	GJAF	
COc1ccc(Oc2cccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)cc1	587442202	KJMVYFWPTZGTID-YKSBVNFPSA-N	388.419	4.985	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccccc1-c1ccccc1C(=O)O)[C@@H](C2)C3=O	587452338	SNJNUVMVTPRVFG-CVDCTZTESA-N	386.403	4.549	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)c2cc(OC)c(OC)cc21	587485033	YBTZWTTYQYLKDP-XMMPIXPASA-N	396.483	4.904	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(OC[C@H]3CCCO3)c1)CC2=O	587494563	YRXIPGZLUFILKD-VGOFRKELSA-N	382.456	4.609	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccnc(-c2ccccc2)n1	587586252	JNGSFGDVOKAGJJ-REWPJTCUSA-N	396.402	4.552	0	1	GJAF	
Cc1ccc2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc2n1	587590391	ZUVQULHYSZYAHH-QPPBQGQZSA-N	383.403	4.952	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12[C@H]1CC[C@H]2Cc2ccccc2C1	587603295	LQSLRFWWCZHDNF-SFYKDHMMSA-N	398.458	4.918	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccoc2Br)N1	587686592	WSONKAUKWBKQIF-UHLUBPPHSA-N	389.062	4.567	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Cl)c(N)c2)N1	587692703	LMCIOYGRALMPLU-VVVCHXIZSA-N	383.692	4.622	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnn2C2CCCC2)N1	587759417	KXFFQQXAGIAJPG-BBATYDOGSA-N	378.289	4.523	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ccccc3)CC2)N1	587770754	UBTNRKJJGIBQON-CQSZACIVSA-N	389.312	4.618	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C	587810435	XFZOKNGRIDTNGU-CWTRNNRKSA-N	378.285	4.703	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc2ccccc2cc1C	587868734	QTMWYXVTPMPRLL-UHFFFAOYSA-N	384.361	4.818	0	1	GJAF	
CCC[C@@H]1CC(=O)C[C@@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12	962949296	FFFBFHIFEGAZRJ-QVKFZJNVSA-N	395.465	4.721	0	1	GJAF	
CC1=C[C@H](C)[C@H]([C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)CC1	963180170	LAESGKIZRCZPLP-ZSRFRPKPSA-N	387.829	4.991	0	1	GJAF	
Cc1nn(C)c(C)c1COc1cccc(-c2cccc(C3CCNCC3)c2)c1	1772584488	PVYZKCHFDUGBLS-UHFFFAOYSA-N	375.516	4.750	0	1	GJAF	
CC(C)n1nnc2c(C(=O)Nc3ccc(F)cc3)cc(-c3cccs3)nc21	1772612117	NUMCRSQHZQQXDD-UHFFFAOYSA-N	381.436	4.527	0	1	GJAF	
Cc1cccc(NC(=O)c2cccc(/C=C3\CC(=O)N(c4ccccc4)C3=O)c2)c1	1857576982	LDYOBRBPNIKXFM-HMMYKYKNSA-N	396.446	4.594	0	1	GJAF	
COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)C(C)(C)C	1857600771	TXIQDXOZPFWNMO-UHFFFAOYSA-N	381.428	4.521	0	1	GJAF	
S=C(Nc1cccc(Cl)c1)NC1C[C@@H]2CCC[C@H](C1)N2C1CCCC1	4887466	BREACPWXLAMJQV-JLYLLQBASA-N	377.985	4.955	0	3	GJAF	
Cc1ccc(-c2[nH]nc3nc(-c4cc(Cl)ccc4O)cc(C(=O)O)c23)cc1	6748989	GNULHXAGDRNKSA-UHFFFAOYSA-N	379.803	4.658	0	1	GJAF	
COc1ccc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1	13583233	SQIDFFKYMURYAR-SFHVURJKSA-N	397.519	4.595	0	1	GJAF	
CCOC(=O)OC[C@@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(F)cc1C	13783043	JLORJGVBMNPFGV-ACRUOGEOSA-N	386.419	4.751	0	1	GJAF	
COc1ccccc1NC(=O)NCCCNc1ccnc2cc(Cl)ccc12	40829013	CQYZRFNZOJSUKE-UHFFFAOYSA-N	384.867	4.521	0	1	GJAF	
CC(C)(C)c1ccc(NC(=S)N2CCN(c3ncccc3Cl)CC2)cc1	65731547	ODPJGEXSZMHIBU-UHFFFAOYSA-N	388.968	4.552	0	1	GJAF	in-vitro
NC1(c2ccc(-c3nc4cc(C(=O)O)ccn4c3-c3ccccc3)cc2)CCC1	113678051	DSFVQRXMNPJWDH-UHFFFAOYSA-N	383.451	4.704	0	1	GJAF	
Cc1cc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)c(F)n2)ccn1	117434332	CCCJZGXGIRJBEW-UHFFFAOYSA-N	381.842	4.657	0	1	GJAF	
COc1ccc(Cc2cnc3ccc(O)c4c3c2-c2ccccc2C4=O)cc1F	586988881	RYZYZXJYRNOGGT-UHFFFAOYSA-N	385.394	4.890	0	1	GJAF	
Cc1ccnc2nc(-c3cc(Br)c(Br)n3C(C)C)[nH]c12	587005010	IVMYCPMVGATJPJ-UHFFFAOYSA-N	398.102	4.841	0	1	GJAF	
COC(=O)c1cc(Cl)c2nc(-c3ccc(-c4nccs4)s3)[nH]c2c1	587023091	DNIWQWAGEWSXOJ-UHFFFAOYSA-N	375.862	4.855	0	1	GJAF	
C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cnc2[nH]1	587068944	GQJJECRFWWPLJQ-SECBINFHSA-N	378.657	4.750	0	1	GJAF	
Fc1ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c2c1F	587182084	DSBNGCVHYDWJGF-UHFFFAOYSA-N	390.558	4.766	0	1	GJAF	
CN(C)CCOc1ccc2nc(-c3cccc(NC(=O)CC(C)(C)C)c3)[nH]c2c1	587242291	POGOBGYECHNFMJ-UHFFFAOYSA-N	394.519	4.545	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C\N(C)C)(c1ccc(Cl)c(Cl)c1)O2	587372943	BVRBBFHWBNFZST-PXDRNWIDSA-N	391.298	4.820	0	1	GJAF	
COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1SC(F)(F)F	587383947	XUHPPACKWFQGCA-AWEZNQCLSA-N	383.391	4.904	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(c2ccccc2)=COc2cc(O)ccc21	587409659	SFDQVZOADBLSPC-XMMPIXPASA-N	385.419	4.577	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1cccnc1)(c1csc4ccccc14)[C@@H](C2)C3=O	587450129	DUTGFPGWMBTSAQ-MHECFPHRSA-N	399.471	4.996	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(Cl)cncc1Br)CC2=O	587461134	XJLSQTPOQZNCAX-HNNXBMFYSA-N	396.668	4.862	0	1	GJAF	
CCOC(OCC)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587526604	YOXHFGBIQVXNGH-XMMPIXPASA-N	380.484	4.825	0	1	GJAF	
Cc1c(C(=O)O)oc2c1[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)CC(C)(C)C2	587533627	RTXFMCLDHLJHGX-XMMPIXPASA-N	394.467	4.998	0	1	GJAF	
O=C1C[C@@H](c2cccc(OC[C@H]3CCCO3)c2)Oc2c1ccc1c2CCCC1	587536736	WCNFEFCRVHYLFJ-XXBNENTESA-N	378.468	4.830	0	1	GJAF	
COc1ccc2nccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1	587587560	OKKKEOONEOTBFR-URXFXBBRSA-N	399.402	4.652	0	1	GJAF	
CC(C)(C)c1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccn1	587590055	WYDCPFXQACAPQC-SIKLNZKXSA-N	375.424	4.788	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ncc(F)cc2Cl)N1	587729320	HDDMZBFVEFDLNS-VPTHRUTESA-N	387.655	4.573	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CCc2nc3ccccc3o2)N1	587778372	MOERCPUAXMFKIS-BZNIZROVSA-N	389.268	4.938	0	1	GJAF	
CC(C)Oc1ccccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587798412	ZXNFIQKIKGLYST-BLVKFPJESA-N	378.285	4.999	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nc3ccccc3s2)N1	587857471	KKEOOLHKCKNUGG-MGNBDDOMSA-N	391.309	4.996	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1cccc2ccccc12	587870212	BXZKPHRVXCURGC-UHFFFAOYSA-N	390.414	4.960	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@]12C=C1CCCC(=O)[C@]1(C)CC2	962372886	KIJSDMHXIMNWCE-PKTZIBPZSA-N	380.557	4.820	0	1	GJAF	
CCOCc1cc([C@H]2c3ccsc3CCN2Cc2cccn2C)ccc1OC	962398416	NHNXNGUMIAFORA-QHCPKHFHSA-N	396.556	4.779	0	1	GJAF	
CC[C@@H](C(=O)O)n1cc([C@H]2NCCc3c(OC)ccc(Cl)c32)c2ccccc21	963259793	USRAXACTZBJFDT-LAUBAEHRSA-N	398.890	4.574	0	1	GJAF	
CC(C)Oc1ccc(Nc2cc3c(cn2)[nH]c(=NCc2ccccc2)n3C)cc1	1857607216	UNASTLSCENLXDI-UHFFFAOYSA-N	387.487	4.533	0	1	GJAF	
CC(C)=CCc1c(O)cccc1C(=O)c1c(O)cc(O)c(CC=C(C)C)c1O	3630062	RJRXEFUEAJKCQJ-UHFFFAOYSA-N	382.456	4.757	0	1	GJAF	biogenic,in-vitro
O=C1C[C@@H](c2ccccc2)c2c(cc3c(c2O)C(=O)C[C@H](c2ccccc2)O3)O1	13382680	ZNAYOLWBEXMRIR-FUHWJXTLSA-N	386.403	4.540	0	1	GJAF	biogenic
Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)n1	14880339	GRCVMKFODRTDAY-GOSISDBHSA-N	393.437	4.750	0	1	GJAF	
CC(C)N(Cc1ccn(C)n1)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12	27994637	QCLHANZSCVEOHQ-UHFFFAOYSA-N	386.499	4.548	0	1	GJAF	
CCCNc1ccc2cccc(OCCCNC(=O)c3cccc(Cl)c3)c2n1	28383506	UNNHOBSTABRNKJ-UHFFFAOYSA-N	397.906	4.909	0	1	GJAF	
CC(=O)Nc1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1	28960527	MRRXHYBBIBCMPN-UHFFFAOYSA-N	396.450	4.703	0	1	GJAF	
Cn1c2c(c3ccccc31)C[C@@]13Cc4ccc(O)cc4[C@@]1(CCN(CC1CC1)C3)C2	58599159	LQHRHNDCEDJKTF-KAYWLYCHSA-N	398.550	4.579	0	1	GJAF	
CCOC(=O)c1c(N)oc2c1c(Sc1cccc(F)c1)c(O)c1ncccc12	66080115	OSHZPAVBKNUCRB-UHFFFAOYSA-N	398.415	4.736	0	1	GJAF	
CC(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2Cl)c2ccccc21	71296986	TVOUXWGXFQPNJZ-MOPGFXCFSA-N	385.891	4.528	0	1	GJAF	
COc1ccc(/C(=C\c2c[nH]c3ccc(OCc4ccccc4)cc23)C(N)=O)cc1	96921486	NZTZZDIPBLPSBX-YDZHTSKRSA-N	398.462	4.781	0	1	GJAF	
CCN(CC)c1cc2[nH]c(-c3ccccc3OC)nc2cc1NC(=O)C1CCC1	96928344	AHAZHSQYCQMJRK-UHFFFAOYSA-N	392.503	4.823	0	1	GJAF	
CC(C)(C)CCNC(=O)c1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1	166725403	MXSSYSZOOIBQRF-UHFFFAOYSA-N	383.467	4.539	0	1	GJAF	
Cc1ccccc1-c1ccc2[nH]cc(C(=O)NCc3cccc(F)c3)c(=O)c2c1	169312845	NXRUAMWOQMKOTM-UHFFFAOYSA-N	386.426	4.573	0	1	GJAF	
CCC(CC)CN1C[C@@H]2CC[C@@H](NC(=O)c3cc(Cl)cc(Cl)c3)[C@H]2C1	299813472	SWJDENREBUOZHO-ZOCIIQOWSA-N	383.363	4.870	0	1	GJAF	
Cc1cc(F)c2[nH]c(/C=C/c3cc(Br)c4c(c3)OCCO4)nc2c1	587002140	UIJGGYDZEMZTOW-NSCUHMNNSA-N	389.224	4.715	0	1	GJAF	
Cc1c(F)ccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc12	587063866	ATJDHEPNBSANCA-UHFFFAOYSA-N	397.837	4.572	0	1	GJAF	
Clc1cccc(-n2nc(-c3nc4c(Cl)ncnc4[nH]3)cc2-c2ccco2)c1	587068191	KYUODKDWBMDMMT-UHFFFAOYSA-N	397.225	4.772	0	1	GJAF	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cnnc(O)c2[nH]1	587071304	JNUNOFRHTZBGLG-QEHRABDOSA-N	375.259	4.731	0	1	GJAF	
O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2ccc(Br)cc2[nH]1	587108648	NUQMTJAYHPCQDR-UHFFFAOYSA-N	385.139	4.709	0	1	GJAF	
CC[C@@]1(c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587353955	OIELSLUDSGLWGV-GMAHTHKFSA-N	378.399	4.901	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c[nH]c3c(Br)cc(C)cc13)O2	587372332	PGPZLVBFWYQQOA-QGZVFWFLSA-N	385.261	4.836	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CN(C(c3ccccc3)c3ccccc3)[C@H]1C)O2	587397277	ZEPNMSKNXFIATG-QYBDOPJKSA-N	398.506	4.775	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)nc1C)CC2=O	587459674	OSZYTSICIITZSI-MRXNPFEDSA-N	376.250	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccccc1OCC(F)(F)F)CC2=O	587463070	VSIBWIAFAAJRGP-SFHVURJKSA-N	380.362	4.992	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCCCC(=O)O)(c1ccccc1)CC2=O	587490029	QBRPHANTAIPQMH-QHCPKHFHSA-N	382.456	4.850	0	1	GJAF	
CCOc1c(OC)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587526555	UJUQAFRKEFFHPA-LJQANCHMSA-N	382.456	4.688	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCc1ncc(Cl)cc12	587552030	MKILHHVAVYSMBV-UGKGYDQZSA-N	393.826	4.634	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587601632	UKOZMJBDCOZJTF-QPPBQGQZSA-N	388.419	4.594	0	1	GJAF	
O=C(c1c(-c2ccco2)[nH]c2c1c(Br)cc1n[nH]cc12)C(F)F	587622191	CRJRMOXUPGGSPL-UHFFFAOYSA-N	380.148	4.515	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3nc(Cl)ccc23)N1	587706617	RAXIEZSQMBIVHG-VPTHRUTESA-N	394.675	4.742	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc3cnccc23)N1	587780130	YRFICYZGQKYRGT-ODXCJYRJSA-N	385.280	4.934	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccccc1N	587859146	RSMFMQCAOZGVNG-UHFFFAOYSA-N	376.243	4.526	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=N)c1ccc2ccccc2n1	587861838	CYXGSFHIHXFHNC-UHFFFAOYSA-N	396.372	4.999	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](C)(c1ccc(-c3ccncc3)cc1)N(C)[C@H](C)C2	962568256	FELAICQMYGYFQQ-CRICUBBOSA-N	388.511	4.906	0	1	GJAF	
CC(C)n1nc(C2CC2)cc1[C@H]1c2ccsc2CCN1Cc1cccnc1	962999518	SCQWSENYCRUQIO-JOCHJYFZSA-N	378.545	4.946	0	1	GJAF	
CC(=O)NCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1	1772579031	RVSFUTNHVUPAME-UHFFFAOYSA-N	386.377	4.542	0	1	GJAF	
CCOC(=O)CCc1cccc(-c2cc(C)cc(Nc3nccc(OC)n3)c2)c1	1772593616	VPQVFPYCXDMRBP-UHFFFAOYSA-N	391.471	4.700	0	1	GJAF	
O[C@H]1CN2CCCC=CCCC[C@]3(C2)[C@@H]2C4=C[C@@H](CN2CCCCC=CCC4)[C@@H]13	2356575000	WWSJRMSCARPXFL-WBAQKLHDSA-N	396.619	4.547	0	1	GJAF	
CC(C)(C)c1ccc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)cc1	13744804	ROUOARWIXRCSQJ-UHFFFAOYSA-N	389.542	4.636	0	1	GJAF	
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCOc3ccccc32)cc1	13757943	ANEOJOLPJYSKDP-UHFFFAOYSA-N	386.451	4.677	0	1	GJAF	
COc1ccc([C@@H]2O[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC	14641893	AGYZMBXYRZJNNA-SHJZNDNSSA-N	388.460	4.511	0	1	GJAF	endogenous,in-man
CCNC(=O)NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2	28134818	WTCKOYJTECTUQR-TUNNFDKTSA-N	392.543	4.826	0	1	GJAF	
O=C(/C=C\c1ccccc1Cl)N1CC[C@@H](Nc2ccc(F)cc2)[C@@H](F)C1	49047081	YKHOQWSHUIFCJZ-VYDDFXDLSA-N	376.834	4.543	0	1	GJAF	
CC(/C=C/C(=O)O)=C\[C@H](C)Oc1ccc(Br)cc1Br	66111820	ICQIRERPJSQRKF-YJFVUFFUSA-N	390.071	4.566	0	1	GJAF	
CCCn1ncnc1[C@H]1C(C)=Nc2ccnn2[C@@H]1c1ccc(Cl)c(Cl)c1	95588807	FLSQQRJZMWZPHA-DLBZAZTESA-N	389.290	4.671	0	1	GJAF	
Cc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)s1	103242956	DPGSBSKZDLWRDN-UHFFFAOYSA-N	394.519	4.684	0	1	GJAF	
Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)NC1CCCCC1	116950101	CTQMYZRBBXTDJI-WIYYLYMNSA-N	384.568	4.512	0	1	GJAF	
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3CCC[C@@H]32)OCO4)cc(OC)c1OC	169333275	URRSZKHUINXPLI-DHZVRSILSA-N	382.456	4.545	0	1	GJAF	
CCOC(=O)OC[C@@H]1O[C@H](c2ccccc2)C=C[C@H]1Oc1ccc(F)cc1C	299813145	JLORJGVBMNPFGV-HBMCJLEFSA-N	386.419	4.751	0	1	GJAF	
Cc1ccn2cc(-c3ccc(NC(=O)N=c4cc(C(C)(C)C)o[nH]4)cc3)nc2c1	473106889	YTNJUVVQZQPCCU-UHFFFAOYSA-N	389.459	4.661	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1	586883838	LYIBOYCYSPNQNR-GFNBUGSDSA-N	389.293	4.580	0	1	GJAF	
O=C1CCC[C@H](c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)CC1	586885117	XMVJTMHQIANYOR-QMMMGPOBSA-N	375.188	4.961	0	1	GJAF	
N=c1[nH]c2ccc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)cc2s1	586992505	CFUZCBCIZJFHSX-UHFFFAOYSA-N	395.443	4.841	0	1	GJAF	
Oc1ccc2scc(-c3nc4ccc(I)cc4[nH]3)c2c1	587033689	ZIIZLHKOODETQR-UHFFFAOYSA-N	392.221	4.755	0	1	GJAF	
Fc1ccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1Br	587075095	CHNVNQXWVGSAFC-CYBMUJFWSA-N	394.631	4.735	0	1	GJAF	
COc1cccc(-c2cc(F)cc(-c3nc4ccc([C@H](N)N=O)cc4[nH]3)c2)c1	587160242	NTNFTKXTVJQAKL-HXUWFJFHSA-N	376.391	4.768	0	1	GJAF	
COc1cc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2cc1C	587165983	KANDEZRKQFBEAI-UHFFFAOYSA-N	392.459	4.986	0	1	GJAF	
COc1cc(C)c(N)c(-c2nc3cc(OC(C)C)c(Br)cc3[nH]2)c1	587250701	PXOJQUONZKOBER-UHFFFAOYSA-N	390.281	4.679	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1-c1ccc(C(=O)O)c(F)c1)O2	587386231	UVISRCSATNUGTG-OAQYLSRUSA-N	391.398	4.788	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC3(CCCCC3)Oc3cc(O)ccc31)O2	587408791	OHHHHXISFXTRDN-HSZRJFAPSA-N	379.456	4.629	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCCC(=O)O)(c1ccc(F)cc1)CC2=O	587467712	QVEAXFLZIWMENW-JOCHJYFZSA-N	386.419	4.599	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCC[C@H](NC(=O)OC(C)(C)C)C1)CC2=O	587472193	YRIYYEZUGBHIFQ-RCDICMHDSA-N	389.492	4.516	0	1	GJAF	
COc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1Cl	587543400	KITRREYKSDGULY-LAUBAEHRSA-N	382.799	4.757	0	1	GJAF	
CCCn1nc(C2CC2)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587583036	SVOQVKIUHFAHSM-REWPJTCUSA-N	390.439	4.579	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1ccccn1	587588480	QSLNVDXYFSQEPJ-DHLKQENFSA-N	395.414	4.693	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OCC2CC2)c1	587589838	AUBIHBZFIQRCEY-URXFXBBRSA-N	388.419	4.884	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CC1C[C@H]3CC2C[C@@H](C1)C3	587604001	QMWMXYVDRHOVES-CQWZCGFVSA-N	376.452	4.939	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cnc3ccoc3c2)N1	587778146	HWMWOHWUZXQMJW-YPMLDQLKSA-N	375.241	4.527	0	1	GJAF	
COc1c(C)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C	587808156	PJKCINIRPGOZHI-KZULUSFZSA-N	378.285	4.837	0	1	GJAF	
CSC[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587845961	PBNDOUZWIHIJFA-XIKOKIGWSA-N	380.326	4.729	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cnc3ccsc3c2)N1	587857611	LKKGBVDAWHPSEV-XTZNXHDOSA-N	391.309	4.996	0	1	GJAF	
COc1cccc(-c2cc(O)cc(-c3nc4cc5c(cc4[nH]3)OCCCO5)c2)c1	587933788	VHLCADVLSLUNLR-UHFFFAOYSA-N	388.423	4.772	0	1	GJAF	
COc1ccc([C@H](O)[C@@H](C)c2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1	587937219	OOYBUQLALVDTBS-WAIKUNEKSA-N	388.467	4.988	0	1	GJAF	
CO[C@H](C)COC1CCC(c2nc3cc(C)c(Br)cc3[nH]2)CC1	587951240	GJAKUMOIEHQALS-IYXRBSQSSA-N	381.314	4.712	0	1	GJAF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	587962828	KHANXFMZGMYANL-YUMQZZPRSA-N	375.188	4.502	0	1	GJAF	
Cc1cc(O)ccc1[C@@]1(C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962637722	PBTJSHSWSKLGTQ-GJZUVCINSA-N	384.523	4.711	0	1	GJAF	
CC(C)Oc1ccc([C@@H](C)N2CCC(n3c(O)nc4ccccc43)CC2)cc1	1857763810	NCEOCJNOBUWLGC-QGZVFWFLSA-N	379.504	4.927	0	1	GJAF	
O=C1Nc2ccccc2CC[C@@H]1Sc1nnc(-c2ccc(Cl)cc2)s1	684914	HCBYEUQWMKUXIV-HNNXBMFYSA-N	387.917	4.904	0	3	GJAF	
COc1ccc(-c2c(Cc3ccccc3)nc(NC(=O)c3ccccc3)n2C)cc1	203463982	HVCSCTLAHGCKGR-UHFFFAOYSA-N	397.478	4.939	0	3	GJAF	
CC(C)CN1C(=O)C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)NC1=S	13642227	DEJMIOFQNHJWJN-UHFFFAOYSA-N	393.339	4.610	0	1	GJAF	
C[C@@H](Sc1nsc(Nc2cccnc2)c1C(N)=O)c1ccc(Cl)cc1	38625975	BGDAUMNRCAPWMV-SNVBAGLBSA-N	390.921	4.887	0	1	GJAF	
CC[C@@H](C)CN1CCC(N(C)c2cc(NC(=O)c3cccc(C)c3)ccn2)CC1	45201973	ACNBTQNWBAHNJD-GOSISDBHSA-N	394.563	4.589	0	1	GJAF	
CCN(CC)c1ccc2c(c1)Oc1ncnc(N)c1[C@H]2c1ccc(Cl)cc1	66105034	LDDJGWLRRDVTIF-SFHVURJKSA-N	380.879	4.844	0	1	GJAF	
C[C@H](c1ccccc1)[C@@H](O)/C=C/[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O	100569713	VGRCPALIWBYEPM-SCZOYPSLSA-N	384.516	4.702	0	1	GJAF	
COc1ccc(N(C)C(=O)CO/C(F)=C(/c2ccccc2)C(F)(F)F)cc1	142056716	PECDROQDMYZTKG-ZCXUNETKSA-N	383.341	4.575	0	1	GJAF	in-vivo
CC1(C)CCCN1c1cccc(Nc2cc(-c3ccccc3)nn3ccnc23)n1	207368263	FMYFTHBMAAOJTE-UHFFFAOYSA-N	384.487	4.914	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2ccc(Br)cc2[nH]1	586918683	ZRKHXMASRMVWCS-KUHUBIRLSA-N	385.261	4.542	0	1	GJAF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(Br)cc(C)c2[nH]1	586964336	YGQTYKQUCRQTEJ-GFCCVEGCSA-N	393.310	4.681	0	1	GJAF	
Cc1c(Br)cnc2nc(-c3ccc(-c4nccs4)s3)[nH]c12	587023839	QIQJFFIZRBCHQT-UHFFFAOYSA-N	377.292	4.881	0	1	GJAF	
Fc1c(F)c(F)c(/C=C/c2nc3c(Br)ccnc3[nH]2)c(F)c1F	587132268	OUXAIEAWLFQQQB-OWOJBTEDSA-N	390.109	4.586	0	1	GJAF	
Cc1cc(F)c2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)nc2c1	587170698	FWPLQDMASXJQPH-UHFFFAOYSA-N	399.422	4.617	0	1	GJAF	
CC(C)[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336239	JSGFKJHXKHJGSO-GGAORHGYSA-N	377.415	4.837	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H](c3ccccc3O)Oc3ccccc31)O2	587407767	FAOMASBWDYDJLY-LADGPHEKSA-N	387.435	4.667	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1c(-c4ccccc4)nn4ccccc14)[C@@H](C2)C3=O	587436164	MTSBIXWZWXAFEM-BVZFJXPGSA-N	396.446	4.673	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(-c4ccco4)oc4ccc(O)cc14)[C@@H](C2)C3=O	587455435	MMOJYPSYZLKLQP-NYHFZMIOSA-N	388.375	4.896	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(-n2cccc2)c1	587577530	OATJTHYCGWVOHE-ZJSXRUAMSA-N	383.403	4.886	0	1	GJAF	
CC(C)[C@]1(c2ccsc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587614123	QXUSYBYQCCLSHP-LAUBAEHRSA-N	381.453	4.549	0	1	GJAF	
CCOC(=O)c1c(-c2cc(F)c(F)c(Cl)c2F)[nH]c2c(C(=O)O)cccc12	587637975	RUNFKQLYXYURMP-UHFFFAOYSA-N	397.736	4.781	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)cc2)N1	587677087	GJXMMXLUOIZJCV-FVMDXXJSSA-N	399.101	4.974	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CSCc3c(F)cccc32)N1	587740079	WCOCQDGFCLDICO-XTZNXHDOSA-N	396.300	4.752	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](C)Oc2ccccc2O)N1	587790162	FVPOPBWMYBFODT-CLUVUEOHSA-N	394.284	4.511	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1oc(C)nc1C	587858695	MNRGJSDBJTUUJD-UHFFFAOYSA-N	380.231	4.549	0	1	GJAF	
CCC[C@@]1(c2ccc(F)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962637243	KTGAPJIJHSNPNW-RPWUZVMVSA-N	392.474	4.516	0	1	GJAF	
CCC(C)(C)[C@]1(c2ccc(SC)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21	962911325	ZNYDQXYYNPUYMN-PGRDOPGGSA-N	387.520	4.826	0	1	GJAF	
CCCC(=O)O[C@H]1[C@H]2[C@H]3[C@@H]4O[C@@H]2CC(C)=CCC[C@@]4(C)OC[C@@H](C)[C@H]3C[C@H]1C	2356522411	GRBBMLGQMUNLFS-VJCVIIARSA-N	390.564	4.909	0	1	GJAF	
CN[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356765859	SMKZFVZXPZJPFK-BSBGWWAOSA-N	387.608	4.573	0	1	GJAF	
CC1=CC[C@H]2[C@@]34OC(=O)C5=COC(C)(C)[C@H](C[C@H]13)[C@]54CC1=C(C)[C@@H]3C[C@@H]3[C@@]12C	2356822222	FTFANYPHHGPNSJ-ADHWZUSASA-N	378.512	4.940	0	1	GJAF	
CO[C@H](CCc1ccccc1)c1ccccc1OC[C@@H](O)CN(C(C)C)C(C)C	13529108	HOHGGHARVXUSHI-LADGPHEKSA-N	399.575	4.865	0	1	GJAF	
CO[C@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN(C(C)C)C(C)C	13529113	HOHGGHARVXUSHI-ISKFKSNPSA-N	399.575	4.865	0	1	GJAF	
C[C@H]1CN([C@@H]2CCC[C@@](O)(c3ccccc3)C2)CC[C@@]1(C)c1cccc(O)c1	13779632	JQHYOROXOLVDNO-MCWSDJLFSA-N	379.544	4.822	0	1	GJAF	
Cc1ccc(NS(C)(=O)=O)c(C)c1N(Cc1ccccc1)Cc1ccccc1	26281797	QKZSCCWAEXBTGV-UHFFFAOYSA-N	394.540	4.882	0	1	GJAF	
CCCc1c(Cc2ccc(F)cc2)c(=O)oc2cc(OC(=O)N(C)C)ccc12	26493095	OMGBOFADWWNQFP-UHFFFAOYSA-N	383.419	4.536	0	1	GJAF	
CC1=NC(C)=C(C(=O)O)[C@H](c2ccoc2)/C1=C(\O)OC/C=C/c1ccccc1	28568149	CMXPIYUVBNIVHO-DKPUCANASA-N	379.412	4.696	0	1	GJAF	
CN(C)Cc1ccc(CCN(C)C(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1	28649154	CGMCHOFHOWXQSQ-UHFFFAOYSA-N	390.502	4.869	0	1	GJAF	
O=C(Nc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)n1)C1CCCC1	29064281	IPULNXLCORDMJD-UHFFFAOYSA-N	387.439	4.668	0	1	GJAF	
N[C@H]1CCCN(Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)C1	45301667	JKWXSUFDKQMJLL-QFIPXVFZSA-N	382.511	4.820	0	1	GJAF	
c1cc2[nH]c1Cc1ccc([nH]1)Cc1ccc([nH]1)Cc1ccc([nH]1)Cc1ccc([nH]1)C2	64624949	MAVTUVNWIBPJKQ-UHFFFAOYSA-N	395.510	4.595	0	1	GJAF	in-vitro
O=C(NCC1CCCCC1)c1cnc(NC2CCCC2)nc1-c1ccccc1F	82150401	UXWKHSQOZAKMLU-UHFFFAOYSA-N	396.510	4.947	0	1	GJAF	
C[C@@H](CN1CC[C@@]2(C)c3cccc(O)c3C[C@H]1C2(C)C)OCc1ccccc1	101094670	VCCBCXVFGHTDQN-WYRQLCSISA-N	379.544	4.912	0	1	GJAF	
C[C@@H](NC(=O)[C@]1(C(F)(F)F)C[C@@](C)(Cl)C1)c1ccc(Br)cc1	103203389	LEYXBSWEVKZDEW-FZQKWOKYSA-N	398.650	4.966	0	1	GJAF	
CC1(C)CC2=Nc3nn(-c4ccccc4)c(O)c3[C@H](c3cccnc3)C2=C(O)C1	103882438	FHSVZPXAMOSEIV-GOSISDBHSA-N	386.455	4.823	0	1	GJAF	
CCN(CCCCCCN1CCN(c2ccccc2)CC1)c1cccc(O)c1	169329011	BPQXICSHEZAGSW-UHFFFAOYSA-N	381.564	4.601	0	1	GJAF	
Cc1cnc(-c2ccccc2C(C)C)nc1NC[C@@H]1CCN(c2cccnc2)C1	169341982	ODIHEANAILYKHV-IBGZPJMESA-N	387.531	4.909	0	1	GJAF	
COC(=O)[C@@H]1[C@@H](c2ccc(-c3cnc4ccccc4c3)cc2)C[C@H]2CC[C@H]1N2C	253639241	QYQBPUFRGNLMIF-LUGTWXOSSA-N	386.495	4.641	0	1	GJAF	
CC(=O)c1ccc(-c2cccc(-c3nc4ccc(C(=O)N(C)C)cc4[nH]3)c2)cc1	586879196	FOUUKBLNQOLQGK-UHFFFAOYSA-N	383.451	4.801	0	1	GJAF	
FC(F)(F)c1nc(Cl)[nH]c2nc(-c3ncsc3-c3ccccc3)nc1-2	587027292	ALSLIGPVODKEME-UHFFFAOYSA-N	381.770	4.767	0	1	GJAF	
Fc1c(Br)cc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c1F	587035998	YLEOQIVSCWAGAP-JTQLQIEISA-N	385.233	4.522	0	1	GJAF	
Cc1cc(Cl)ccc1OCCCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3	587066058	GXXNGWRVFWYJTA-UHFFFAOYSA-N	380.778	4.858	0	1	GJAF	
Clc1cc(Cl)c2[nH]c(-c3cncc(I)c3)nc2c1	587185103	QCFOIBDFWMHBRY-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
COC(=O)c1cccc2nc(-c3cc4ccccc4cc3NC(=O)C(C)C)[nH]c12	587247494	NCFMASYMRFGUQI-UHFFFAOYSA-N	387.439	4.764	0	1	GJAF	
COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1F	587333984	OJVJOWZNUUGRKQ-JTHBVZDNSA-N	396.389	4.953	0	1	GJAF	
CCc1oc2ccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2c1C(C)=O	587411459	JIVCNHNIRLENRC-HSZRJFAPSA-N	377.440	4.969	0	1	GJAF	
CC[C@H](C)c1ccc(NC(=O)C[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587432948	NRRBEEBCDGPVQK-XTIXSBCISA-N	393.483	4.744	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](COc1cccc(Br)c1)CC2=O	587457648	MAPYHRVUUVRIIB-AWEZNQCLSA-N	391.261	4.520	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(OCc3ccccc3)no1)CC2=O	587488192	ZXHABIYWIFUYFV-LJQANCHMSA-N	379.412	4.618	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)cncc1Cl	587554855	YBLBHOHNRBPURZ-APWZRJJASA-N	388.206	4.797	0	1	GJAF	
Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc2cccnc12	587586980	MOKHCBGRQKFUSO-HYBUGGRVSA-N	383.403	4.952	0	1	GJAF	
COc1cccc2c1[C@@]1(CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587600106	LAVFMUGZUBNPGU-ZJSXRUAMSA-N	388.419	4.594	0	1	GJAF	
CC(C)c1cc(O)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587605929	BUPODIHWWWUYQQ-OFNKIYASSA-N	376.408	4.924	0	1	GJAF	
O=C1CCC(=O)N1c1c(-c2ccccc2Cl)[nH]c2ccc(F)c(Cl)c12	587627905	FGSWHBUBCDSBPV-UHFFFAOYSA-N	377.202	4.934	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3ccc(Cl)cc32)N1	587702256	WDPZFHFIWPOBJG-MLCYQJTMSA-N	380.688	4.966	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)c(F)c(F)c2F)N1	587714484	AAHQDZFKPSGEAX-KXHHVGMCSA-N	392.165	4.768	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(-c3ccccc3)[nH]2)N1	587794904	WGUITFHUXNMWQU-ADLMAVQZSA-N	386.268	4.602	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587804292	AKKIJFPBHMYFHZ-CWTRNNRKSA-N	378.285	4.703	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc2c(=O)[nH]ccc2c1	587865826	KTLSPHYOAYFDPK-UHFFFAOYSA-N	399.372	4.798	0	1	GJAF	
COc1ccc(/C=C/Cc2nc3ccc(Br)c(F)c3[nH]2)c(OC)c1	587928460	DEKNRBMMTLFNNP-ONEGZZNKSA-N	391.240	4.738	0	1	GJAF	
Cn1ccc([C@@]2(C)c3cccc(F)c3CCN2[C@H]2CCSC2)c1C(F)F	962712221	QOFSUHHOBPAHTL-RNODOKPDSA-N	380.479	4.729	0	1	GJAF	
CCCc1ncc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)s1	962961911	XFQUUFXMCHZUTJ-GOSISDBHSA-N	396.478	4.855	0	1	GJAF	
COc1cc(F)c2c(c1)CC[C@]21c2ccsc2CCN1Cc1cccnc1	962989805	APAOEZVVPMCNMZ-QFIPXVFZSA-N	380.488	4.539	0	1	GJAF	
Cc1cc(F)cc([C@]2(c3cccc(Cl)c3)NCCc3c(C(=O)O)cccc32)c1	963121172	JPWSWNMBKFKSQU-QHCPKHFHSA-N	395.861	4.923	0	1	GJAF	
O=C(O)COc1ccc2ccn(CCCOc3cccc4ccccc34)c2c1	1772575597	GMKPEGHVQUETQQ-UHFFFAOYSA-N	375.424	4.727	0	1	GJAF	
C=[S@](O)(=NC(=O)CSc1nc2ccccc2s1)c1ccc(Cl)cc1	1857618667	QJTOCNAHQAGPFF-XMMPIXPASA-N	396.946	4.870	0	1	GJAF	
COc1ccc(-c2noc(-c3ccccc3OC)c2C(=O)N[C@H](C)C(C)C)cc1	774392	MZCHMJOOKGSYDI-OAHLLOKOSA-N	394.471	4.800	0	1	GJAF	
COc1ccc2[nH]cc(CCNc3ccnc(-c4ccccc4Cl)n3)c2c1	4265671	FVYDRNYYOOKZSX-UHFFFAOYSA-N	378.863	4.942	0	1	GJAF	
O=C(Nc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1)c1ccccc1	13834950	FUBYMNOHRDBHBO-UHFFFAOYSA-N	397.482	4.868	0	1	GJAF	
Fc1ccc2c3c1S/C(=C\c1cccnc1)[C@@]3(C(F)(F)F)NC(S)=N2	26257867	OKSHTPPOIIFEGH-UJNBGNEJSA-N	383.395	4.646	0	1	GJAF	
COc1ccc(-c2nc3cc(F)ccc3s2)cc1I	28567062	XLEYNLFASXSBKV-UHFFFAOYSA-N	385.201	4.716	0	1	GJAF	
Fc1cccc(F)c1[C@H]1SCC(=S)N1c1ccc(Br)[nH]1	40828066	NNXJTTFMAIHBJT-CYBMUJFWSA-N	375.263	4.635	0	1	GJAF	
CC/C=C\C/C=C\C/C=C\C=C/C/C=C\C/C=C\CCC(=O)NC[C@@H](O)CO	66112412	KZYFDTNIWUYXBZ-HBCDVQIHSA-N	387.564	4.544	0	1	GJAF	
COc1ccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2N(C)C)cc1	103255784	OCBQQBBDQTUGDX-UHFFFAOYSA-N	392.503	4.938	0	1	GJAF	
COc1nn([C@H](C)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1	103287184	VIOUIMQQZZCOFQ-QGZVFWFLSA-N	387.439	4.924	0	1	GJAF	
COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OC(C)C)cc1O	104046544	ZWNIJTHEHONOCB-FQEVSTJZSA-N	399.487	4.797	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1ccc(C(F)(F)F)cc1	167573478	SXCIJHIEJHUDKO-MRXNPFEDSA-N	393.405	4.976	0	1	GJAF	
Cc1ccc(CN2C(=O)CCc3ccc(OCCCN4CCCCC4)cc32)cc1	169308759	JLWDBMGXAWPKNK-UHFFFAOYSA-N	392.543	4.729	0	1	GJAF	
Cc1ccc(F)c(-c2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)c1	219764523	LIHBGEGIJJSYEH-JOCHJYFZSA-N	391.486	4.599	0	1	GJAF	
C[C@@H]1[C@@H](NC(=O)[C@@H]2c3ccccc3C(=O)N2[C@H](C)c2ccccc2)CCC[C@H]1C	248104173	OQFFUTPWFNRZLV-SUUIZWKSSA-N	390.527	4.886	0	1	GJAF	
C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(C(=N)N)ccc4[nH]3)c21	587031109	OORBXBSSOIJRAR-GFCCVEGCSA-N	375.501	4.806	0	1	GJAF	
CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cccc(Cl)c3[nH]2)cc1	587043931	UYHOPUSSTFPTJU-MRXNPFEDSA-N	387.892	4.503	0	1	GJAF	
Fc1cc2[nH]c(-c3ncoc3CCC(F)(F)F)nc2cc1Br	587092437	OTSVHYHQHFSLIX-UHFFFAOYSA-N	378.123	4.614	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1c(N)sc3c1CCC3)O2	587413614	HRYGARHAROXTJP-QHCPKHFHSA-N	390.508	4.619	0	1	GJAF	
CC(C)N(C)c1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587570893	JRFWJJODHUGRQB-QPPBQGQZSA-N	389.451	4.940	0	1	GJAF	
CO[C@H](C)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587597598	UZALYOHTDVPYJS-ODMCQALKSA-N	376.408	4.803	0	1	GJAF	
CSc1ccccc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587613611	OCPNAESBAPNJDY-KNQAVFIVSA-N	378.449	4.991	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3ccc(Cl)nc32)N1	587707404	VIYNXRDAAPFHGR-XTZNXHDOSA-N	395.703	4.751	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(F)(F)C(F)(F)F)N1	587710873	UVESMSMAIXKWBI-KGFZYKRKSA-N	376.138	4.535	0	1	GJAF	
COc1cccc([C@]2(C3CC3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587804979	CDSSFGSNPBRGNR-ODXCJYRJSA-N	390.296	4.785	0	1	GJAF	
CCn1c(SCC(=O)n2nc3cc2Oc2ccc(F)cc2-3)nc2ccccc21	587876406	SKOCRZHRLAFKPM-UHFFFAOYSA-N	394.431	4.597	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@@]3(Cc1cccc(F)c1)C(F)(F)F	963045980	HTLXJMPSOBDCNB-HXUWFJFHSA-N	390.380	4.529	0	1	GJAF	
Cc1cc(OCCCn2ccc3c(OCC(=O)O)cccc32)cc(C)c1Cl	1772625231	DDNXZPTXDTWWIS-UHFFFAOYSA-N	387.863	4.844	0	1	GJAF	
COc1ccc([C@H](N)c2csc(NC(=O)Nc3ccccc3C(C)C)n2)cc1	1857612194	WESGXFDBLPXIBN-IBGZPJMESA-N	396.516	4.967	0	1	GJAF	
COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2[nH]c(C(C)C)nc12	578683	ZDUSDAZRVNATDN-UHFFFAOYSA-N	379.247	4.649	0	1	GJAF	
O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c(C(F)(F)F)cccc12	35087221	HRLHWSWUMKPODE-UHFFFAOYSA-N	381.737	4.902	0	1	GJAF	
CC(C)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1ccc(O)cc13	58603214	LRXLXNDXXNBZCL-HUROMRQRSA-N	398.550	4.880	0	1	GJAF	in-vivo
Cc1ccc2nc(Cc3ccc(NC(=O)[C@@H](C)Oc4ccccc4)cc3)[nH]c2c1	72180804	ANJZCFUZSLOKBA-QGZVFWFLSA-N	385.467	4.868	0	1	GJAF	
COc1ccc(-c2nc3cc[nH]cc-3n2)c(OCCSc2ccccc2)c1	100957632	MDHOVFVMJQHPKQ-UHFFFAOYSA-N	377.469	4.756	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCCC(=O)N1Cc1ccc(C(F)(F)F)cc1	167573369	SXCIJHIEJHUDKO-INIZCTEOSA-N	393.405	4.976	0	1	GJAF	
c1csc(-c2nc(N3CCNCC3)c3c(-c4cccs4)csc3n2)c1	299831272	NYQIGAQZZYOUMY-UHFFFAOYSA-N	384.555	4.558	0	1	GJAF	
C[C@@H]1C[C@@H]1c1ccc(CN2CCc3[nH]c(=Nc4ccccc4)sc3CC2)o1	473152154	YLAZLYWDRKNILS-QAPCUYQASA-N	379.529	4.626	0	1	GJAF	
O=[S@@](Cc1nc2ccc(F)c(F)c2[nH]1)C(c1ccccc1)c1ccccc1	586961921	ZACZQTZKBQHDGY-MHZLTWQESA-N	382.435	4.879	0	1	GJAF	
Cc1cc(F)c2[nH]c([C@@H](c3ccc(Br)cc3)N3CCCC3)nc2c1	586986628	YMCWXENQQRLCHV-GOSISDBHSA-N	388.284	4.958	0	1	GJAF	
Clc1cccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c12	587000699	PLRBTHPVMMKJHI-SNAWJCMRSA-N	391.652	4.920	0	1	GJAF	
Cc1ncsc1-c1c[nH]cc1-c1nc2cc(Br)cc(F)c2[nH]1	587028197	MDOOYDQGDMEYAS-UHFFFAOYSA-N	377.242	4.892	0	1	GJAF	
Clc1ccccc1OCCn1c(-c2nc3ncc[nH]c-3n2)cc2ccccc21	587064047	KNKWFLIMFOQACK-UHFFFAOYSA-N	389.846	4.659	0	1	GJAF	
Cc1cc2nc(-c3cc(I)ccc3Cl)[nH]c2cc1F	587182821	NXYUFBSYSAPSQJ-UHFFFAOYSA-N	386.595	4.935	0	1	GJAF	
Cc1cccc2c1OCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587359030	QZLPRJQYYBERQT-ZJSXRUAMSA-N	390.410	4.877	0	1	GJAF	
COC(=O)[C@H](N=O)c1nc2c(oc3ccccc32)c(-c2cccc(OC)c2)c1C	587360996	UDGGQDXSRPTEQZ-HXUWFJFHSA-N	390.395	4.946	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)ccnc1Cl	587553894	WMIVKOYEJJRZAO-CRAIPNDOSA-N	388.206	4.797	0	1	GJAF	
Cc1nc2ccncc2cc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587585328	DIQOTYKVVKRSHL-XUZZJYLKSA-N	398.418	4.521	0	1	GJAF	
CC(=O)c1c(C(F)(F)C(F)(F)F)[nH]c2c1c(Br)cc1n[nH]cc12	587622123	YDELYEIOFKETEV-UHFFFAOYSA-N	396.113	4.663	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccnc2C(F)(F)F)N1	587715355	BRNGCYGFZLDQME-CLAHSXSESA-N	389.190	4.626	0	1	GJAF	
CCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F	587725653	QYNCOPUUNRFRRX-MLCYQJTMSA-N	382.248	4.750	0	1	GJAF	
COc1cc(C)c(/C=C/[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cn1	587773325	QLMIOIJJPDFEJH-PSXJVWSASA-N	391.284	4.589	0	1	GJAF	
COc1cc(/C=C/[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587804940	DMXGMJWFWBRJNC-BMUJGTERSA-N	392.268	4.591	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCO[C@@H](c3ccccc3)C2)N1	587834745	SIAWVPFDVDLLDL-GBLZOACLSA-N	390.296	4.869	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cnc3ccsc3c2)N1	587857612	LKKGBVDAWHPSEV-YPMLDQLKSA-N	391.309	4.996	0	1	GJAF	
Cc1cccc(C)c1OC[C@@H](C)NCc1ccc2c(c1)C(C)(C)N([O])C2(C)C	653754035	YUCRXYCRHRJJLA-GOSISDBHSA-N	381.540	4.992	0	1	GJAF	
CCn1cc([C@@]2(C)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c2ccccc21	962637899	UKQVVLAEVJBPAT-FYSMJZIKSA-N	378.516	4.818	0	1	GJAF	
C[C@@H]1CN(c2ccc([C@H]3c4ccsc4CCN3Cc3ccco3)o2)C[C@@H](C)O1	962707957	PSHFWXMTDPKGOE-XCGNWRKASA-N	398.528	4.695	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@](CCCCCCC(=O)O)(C1CCCCC1)NCC2	962924040	VGJFXXDAQSSWJA-QHCPKHFHSA-N	389.584	4.890	0	1	GJAF	
CC(=O)CCCC[C@]1(c2ccnc(Cl)c2)NCCc2c1sc(C)c2C	963012928	RRYWGZIIVHJYKD-HXUWFJFHSA-N	376.953	4.952	0	1	GJAF	
COc1ccccc1C1([C@H]2NCCc3c(Cl)cc(Cl)cc32)CCOCC1	963127176	ZKSKNALBHPASRC-FQEVSTJZSA-N	392.326	4.937	0	1	GJAF	
COC(=O)C[C@@H]1Cc2ccccc2[C@@H](CCN2CCC(c3ccccc3)CC2)O1	1772647394	FMXAKFKRYBIZNH-LADGPHEKSA-N	393.527	4.502	0	1	GJAF	
CCO[C@@H]1OC(=O)C=C1CC[C@@]1(C)[C@@H]2CCC=C(C(=O)OC)[C@]2(C)CC[C@H]1C	2356455457	UQFDFSRNUBLYNJ-UYUNAAPYSA-N	390.520	4.564	0	1	GJAF	
COc1cc(OC)c2c(O)cccc2c1-c1ccc2c(c1OC)[C@H](C)N[C@@H](C)C2	2356709219	SWYXAUNAFCABGT-KBPBESRZSA-N	393.483	4.833	0	1	GJAF	
CCC[C@@H]1c2ccccc2[C@@H]1CCCCc1cc(O)cc(OS(=O)(=O)O)c1	2356807534	XVMWBMRETWHKGL-RBUKOAKNSA-N	390.501	4.968	0	1	GJAF	
Cc1nn2c(C)c(C(=O)NC[C@@H](C)c3ccccc3)cnc2c1-c1ccccc1	8603337	SCIMFZAHRKWUME-MRXNPFEDSA-N	384.483	4.547	0	1	GJAF	
CC(C)N(Cc1cnccn1)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12	27985969	LAXDTCKZLJVRNY-UHFFFAOYSA-N	384.483	4.605	0	1	GJAF	
COc1ccc(CC(=O)N2CCS[C@H]2c2ccc(Cl)c(Cl)c2)cc1	40766963	ILPVWPVLBJBBQB-SFHVURJKSA-N	382.312	4.819	0	1	GJAF	
O=S(=O)(Nc1ccc2ncn(Cc3ccccc3)c2c1)c1ccccc1Cl	40860417	VEJJVCHMEIGJOH-UHFFFAOYSA-N	397.887	4.539	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3ccccc3Cl)ccc1O2	95576519	CPTSXKPUIKUWDU-JOCHJYFZSA-N	392.842	4.710	0	1	GJAF	
CCC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc2c(c1)OCO2	142416694	LZSYVLRDBZMVIK-QGZVFWFLSA-N	396.270	4.586	0	1	GJAF	
C=[S@](NS(=O)(=O)c1ccc(C)cc1)c1ccc(OCc2ccccc2)cc1	169727628	AFHDRECALCREPL-SANMLTNESA-N	399.537	4.527	0	1	GJAF	
COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2s1	207592200	OSVKJEBTINMXBW-UHFFFAOYSA-N	387.827	4.747	0	1	GJAF	
COC(=O)c1ccc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2n1	587062601	HJCJQHCLXLYXLN-UHFFFAOYSA-N	377.831	4.656	0	1	GJAF	
Nc1ccc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c(C(F)(F)F)c1	587095612	MXUFJAPMPAOADN-UHFFFAOYSA-N	392.125	4.872	0	1	GJAF	
Cc1ccc2c3c(cc(CSc4nncs4)nc13)-c1ccccc1C2=O	587100869	AZMIYIQZVKFLQX-UHFFFAOYSA-N	375.478	4.898	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H](Cn1cncn1)CCCC3	587105359	ZKLFYUOKWWFZCP-OAHLLOKOSA-N	380.451	4.548	0	1	GJAF	
COc1cccc(-c2cc(F)cc(-c3nc4ccc(C(=O)N(C)C)cc4[nH]3)c2)c1	587160146	IYOWDTGWDYMYHJ-UHFFFAOYSA-N	389.430	4.746	0	1	GJAF	
O=C(N[C@H](c1ccccc1)c1nc2cc(Cl)cc(F)c2[nH]1)c1ccccc1	587220291	QNBCGENAGHEFNZ-GOSISDBHSA-N	379.822	4.875	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc3c1CN(C(=O)OC(C)(C)C)C3)O2	587397536	CABKWRVEMXTHSH-FQEVSTJZSA-N	394.471	4.534	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(-c3ccccc3C(=O)O)c1)O2	587402845	ALKZQMZJXANVBI-XMMPIXPASA-N	387.435	4.823	0	1	GJAF	
COC(=O)[C@H]1CCCc2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587527064	UQBIYOWOAAZSHW-BWKNWUBXSA-N	390.479	4.552	0	1	GJAF	
CC(C)c1nn(C)c(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587552271	PIPIVJDCAFUHRC-OXQOHEQNSA-N	398.846	4.605	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc2cccc(F)c2n1	587569844	MMFNARAUMKAFDF-XXBNENTESA-N	387.366	4.782	0	1	GJAF	
CCN(C)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587572119	NNYKJHVHPGAKRA-XUZZJYLKSA-N	389.451	4.725	0	1	GJAF	
CC(C)[C@]1(c2ccsc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587614121	QXUSYBYQCCLSHP-DYESRHJHSA-N	381.453	4.549	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc([C@H]2CCCCO2)o1	587617053	OLOAYXHLFMZRMG-CGYQNGNCSA-N	392.407	4.930	0	1	GJAF	
CCC[C@@]1(c2cn(CC)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21	587760302	XPQUCKHJALDNNB-CWTRNNRKSA-N	394.332	4.691	0	1	GJAF	
CCOc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587803904	YGNXRPBHXUKCLL-CWTRNNRKSA-N	378.285	4.785	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ncnc2ccc(F)cc12	587861988	YZBQOVMDBDBLAE-UHFFFAOYSA-N	388.324	4.649	0	1	GJAF	
COc1ccc2cc([C@@H](C)c3nc4ccc(OCCN(C)C)cc4[nH]3)ccc2c1	587934759	NSZYLDWBTODCHR-MRXNPFEDSA-N	389.499	4.817	0	1	GJAF	
CCc1ccc(C(=O)CCc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1	587957388	YZLURYZPWNKYRJ-UHFFFAOYSA-N	384.483	4.772	0	1	GJAF	
Cc1nc(-c2ccccn2)sc1[C@]1(C)c2ccc(F)cc2C[C@H]2CCCN21	963098718	GXFILXHMMUFDRH-VGSWGCGISA-N	379.504	4.937	0	1	GJAF	
CC(=O)Nc1c([C@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)oc2ccccc12	963113235	SOKHKOUCJWKRKG-HJPURHCSSA-N	378.447	4.814	0	1	GJAF	
CN(C)CCNc1c2c(nc3ccc(Br)cc13)-c1ccccc1C2	1857598256	HRRWEZUEDKEYGP-UHFFFAOYSA-N	382.305	4.542	0	1	GJAF	
CCN(CC)CCCN=c1[nH]c(/C=C/c2ccc(F)cc2)nc2ccccc12	1857613432	LMXNGXSDZKZEAQ-NTCAYCPXSA-N	378.495	4.505	0	1	GJAF	
CC1=C[C@H](CNC(=O)C2CC2)[C@H](C(C)C)C[C@H]1Cc1nc2cccc(C)c2[nH]1	2356286581	GTGQDMHPXDOIIM-ZCNNSNEGSA-N	379.548	4.795	0	1	GJAF	
C[C@H](C(=O)N1CCCC[C@@H]1c1cccnc1)c1ccc(C[C@H]2CCCC2=O)cc1	2356759354	IJGOCTCQILJHKZ-QTGUNEKASA-N	390.527	4.851	0	1	GJAF	
C[C@H]1[C@@H](OC(=O)Nc2ccccc2Cl)CC[C@@]23CCCN2C(=O)CCC[C@@H]13	205708433	UGLXPBZCJSBRIO-ZUEQLIKTSA-N	390.911	4.848	0	3	GJAF	
COc1ccc(-c2nc(-c3nsc4ccccc34)sc2CC(=O)O)cc1	26490805	RSSHSLXJZQJPKH-UHFFFAOYSA-N	382.466	4.723	0	1	GJAF	
CCc1ccccc1[C@@H]1CCN(Cc2cccnc2)[C@@H](c2ccccc2)[C@H]1CO	28713129	SCAAWDRVJUXIRP-GSDHBNRESA-N	386.539	4.983	0	1	GJAF	
C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(N4CCCC4)cn3)[C@H]12	28823104	LSKGPGZPROETCR-WWWYJZHZSA-N	380.532	4.699	0	1	GJAF	
CC(=O)c1c(O)cc(OC/C=C(\C)CCC=C(C)C)c2c1OC(C)(C)[C@H](O)C2	29041978	IMDQZWHHGFLYHI-XMUSRXTASA-N	388.504	4.741	0	1	GJAF	
Cc1nn2c(/C=C3/C(=O)Nc4ccccc43)c(-c3ccc(Cl)cc3)nc2s1	40393823	YLLMBFRLPCWIHH-XNTDXEJSSA-N	392.871	4.912	0	1	GJAF	
CCc1c(C)nc(N2C(=O)CS[C@@H]2c2c(Cl)cccc2Cl)nc1C	40976185	LPYQUOWMJUJJOX-MRXNPFEDSA-N	382.316	4.741	0	1	GJAF	
CC/C(Br)=C\C=C\[C@H]1C[C@@H]2O[C@@H](C=C=CBr)C[C@@H]2O1	87529315	UEQYOOYTFGFGQB-HKKUIXNSSA-N	390.115	4.610	0	1	GJAF	in-vitro
CCS(=O)(=O)N(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C	115234239	URVPJMQFXGBYSR-UHFFFAOYSA-N	381.469	4.844	0	1	GJAF	
Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)ccc(F)c2F)nc1	149809785	GLURMROUHGYRED-UHFFFAOYSA-N	386.299	4.530	0	1	GJAF	
CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)N1CCCCC1	169720798	SXWDHNRVHZUHBO-ROUUACIJSA-N	391.302	4.514	0	1	GJAF	
C[C@H](N)c1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2	208058718	ZLHSSPGBVDCBAS-KRWDZBQOSA-N	397.526	4.931	0	1	GJAF	
Cc1ccc(NC(=S)NC2CCN(c3cc(C)nc4ccccc34)CC2)cc1	299865403	NQUTUNDHQKVIDJ-UHFFFAOYSA-N	390.556	4.807	0	1	GJAF	
O=C(CCc1ccc(-c2ccc(O)c(Cl)c2)cc1)Nc1ccccc1C(=O)O	473108823	OPQIHKJIAONALH-UHFFFAOYSA-N	395.842	4.982	0	1	GJAF	
Nc1cc2nc(/C=C\c3ccc(-c4ccc(Br)cc4)o3)[nH]c2cc1N	586998312	IUXBNXYNCAGIQV-VURMDHGXSA-N	395.260	4.920	0	1	GJAF	
Cc1nc(COc2cccc(-c3nc4cc(F)c(F)c(F)c4[nH]3)c2)cs1	587020205	HJRLGKOBEVRFKZ-UHFFFAOYSA-N	375.375	4.991	0	1	GJAF	
Fc1cccc([C@H]2C[C@H]2c2nc3ccc(I)cc3[nH]2)c1F	587150723	DWDIXHVNNQRQBO-GHMZBOCLSA-N	396.178	4.717	0	1	GJAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3cccc(I)c3[nH]2)c1	587160978	JQEWCGDIZXKDGC-NWDGAFQWSA-N	378.188	4.578	0	1	GJAF	
Cc1cc(Cl)cc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c12	587162567	XBMDVNTZEIINDH-UHFFFAOYSA-N	376.222	4.624	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cc(F)cc(Br)c2[nH]1	587233422	OXUSBCQSCGUYAE-CMPLNLGQSA-N	398.276	4.625	0	1	GJAF	
C[C@]1(Cc2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348029	CLRYPEARLZENIA-FYYLOGMGSA-N	378.399	4.597	0	1	GJAF	
COc1cccc(-c2cc(/C=C/N3CCOCC3)nc3c2oc2ccccc23)c1	587364572	WXSVZMCILWRDBZ-MDZDMXLPSA-N	386.451	4.960	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Cl)nc(Cl)n1-c1ccccc1)O2	587380222	QZXBGJIOENVXST-OAHLLOKOSA-N	388.254	4.776	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1c[nH]c(Br)c1C)CC2=O	587457720	BOEBOGYVMNFRIU-SFHVURJKSA-N	378.266	4.624	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cnn(-c3cccc(Cl)c3)c1)CC2=O	587458672	BKMURZJFBLIVIT-FQEVSTJZSA-N	382.847	4.890	0	1	GJAF	
CN(C)CCCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587505603	MWUPEOPBAXOFKQ-HSZRJFAPSA-N	379.500	4.602	0	1	GJAF	
CC(C)Oc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587591828	FDNSZIYTOQNRLX-NZQKXSOJSA-N	376.408	4.882	0	1	GJAF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(C)cc3)c([C@@H](C(=O)O)n3cncn3)c2c1	587643413	UEBXYMGNSSZUFS-NYHFZMIOSA-N	388.471	4.922	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(F)ccc(F)c2F)N1	587722351	YFYILBZYOTZCJI-RBHXEPJQSA-N	388.202	4.803	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]2OCc2ccccc2)N1	587807467	COBNIHODFTUMGA-YXKFXFPPSA-N	390.296	4.697	0	1	GJAF	
COc1cc(O)cc(-c2cccc(-c3nc4ccnc(Br)c4[nH]3)c2)c1	587933316	YDTAJVWHXQNMCS-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
COc1cc2c(cc1OC)[C@@](C)(c1ccc3cc(O)ccc3c1)N(C)[C@@H](C)C2	962578052	ZVTQQBZCOZVXBA-IZHWHUGBSA-N	377.484	4.703	0	1	GJAF	
CC(C)(C)c1ncc([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)cn1	962634062	HDHRPQZSQGIVFE-ISKFKSNPSA-N	398.554	4.610	0	1	GJAF	
Cc1c([C@@H]2c3ccsc3CCN2Cc2cccnc2)cnn1-c1ccccc1	963007036	JLLSACSTCJOQIM-QHCPKHFHSA-N	386.524	4.785	0	1	GJAF	
CO[C@H](CNC(=O)C=Cc1ccccc1)c1ccc(OCCC=C(C)C)cc1	2356377661	IBBVKHJRQTXWQU-HSZRJFAPSA-N	379.500	4.939	0	1	GJAF	
Fc1ccccc1NC(=S)N(CCN1CCCCCC1)Cc1cccs1	3665641	PHAOVWURJWMRRR-UHFFFAOYSA-N	391.581	4.962	0	3	GJAF	
CC(=O)c1cc(-c2ccccc2)n(CC(=O)NCc2ccc(Cl)cc2)c1C	201472987	FYQRENBMIYFCDY-UHFFFAOYSA-N	380.875	4.636	0	3	GJAF	
COC(=O)c1cc([C@H](c2ccccc2O)[C@H]2CCC(C)(C)O2)n2ccccc12	203472024	DBJPNPDVBKYFBT-RTWAWAEBSA-N	379.456	4.521	0	3	GJAF	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2)C2=C(O)CC(C)(C)CC2=N1	853783	INYNTMSHRLQLEL-DYESRHJHSA-N	395.499	4.853	0	1	GJAF	
COc1ccc(CSc2nnc(-c3ccc(Br)cc3)n2C)cc1	2523974	RXZCHJMUQKWHLA-UHFFFAOYSA-N	390.306	4.546	0	1	GJAF	
Oc1cc(NCCCNCc2cccc(Cl)c2Cl)nc2ccccc12	13487756	YNDWMKLPLBGSGK-UHFFFAOYSA-N	376.287	4.839	0	1	GJAF	
COc1c(O)c(C(C)=O)c(OCc2ccc(Br)cc2)c2ccoc12	13682303	ULPCMPOKSGXWOI-UHFFFAOYSA-N	391.217	4.691	0	1	GJAF	
O=[S@@](c1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1)C(F)(F)F	28371678	MKNXZRAKHYWDOS-HSZRJFAPSA-N	397.127	4.825	0	1	GJAF	
COc1ccccc1-c1cn2c(-c3c(C)cc(C)cc3C)c(CN)c(C)nc2n1	34641493	JHNQGPSFJKISPR-UHFFFAOYSA-N	386.499	4.764	0	1	GJAF	
Cc1cccc(Nc2nccc(NC[C@H](O)c3cccc(C(F)(F)F)c3)n2)c1	45188980	OWIPQYZYDBVVJY-KRWDZBQOSA-N	388.393	4.693	0	1	GJAF	
O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Cc2ccccn2)CC1	45339331	RNBTVWOSGQJODH-UHFFFAOYSA-N	378.303	4.553	0	1	GJAF	
O=C(C1CCCCC1)N1CCCN(C(c2ccccc2)c2ccccc2)CC1	49050811	PSQYTGQRPMLWHV-UHFFFAOYSA-N	376.544	4.891	0	1	GJAF	
Cc1cccc(-c2nc(N3CCOCC3)ncc2-c2nc3ccccc3s2)c1	82173288	HZELUIFSSYFHPN-UHFFFAOYSA-N	388.496	4.565	0	1	GJAF	
CCCCCNC(=O)NCCCC/C=C\CCCCCCc1nsc(=O)[nH]1	148884097	YQQKEXMXBDXFRA-ALCCZGGFSA-N	396.601	4.540	0	1	GJAF	
COc1cc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc(OC)c1OC	299830509	WGQXLVAAFQPTJC-UHFFFAOYSA-N	375.428	4.505	0	1	GJAF	
Cc1cccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c12	586961737	SPYSONFFWHGUJL-UXPWSPDFSA-N	395.528	4.566	0	1	GJAF	
Fc1cc2[nH]c([C@@H]3C=C(c4ccc(Cl)cc4)NO3)nc2cc1Br	587076760	OUVSFNCOCXKMSI-HNNXBMFYSA-N	394.631	4.735	0	1	GJAF	
C[C@H](c1nc2cccc(C(=O)O)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587130515	SWYRICGVGMEXTB-RXMQYKEDSA-N	390.724	4.596	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1sccc1NC(=O)OC(C)(C)C)[C@@H](C2)C3=O	587453254	QXGSGKUHGNQDSN-YVEFUNNKSA-N	387.457	4.592	0	1	GJAF	
CC[C@@]1(c2ccc(O)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587559124	WDLFJCGMNNWKAH-UGKGYDQZSA-N	380.371	4.504	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCc1c(F)ccc(Cl)c12	587567946	GCZXSUULDFVMMY-DENIHFKCSA-N	396.801	4.988	0	1	GJAF	
Cc1cccc2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(O)nc12	587585552	FYZYVOBESMHVIQ-CVDCTZTESA-N	399.402	4.657	0	1	GJAF	
Cc1c(-c2cc(F)c(O)c(F)c2)[nH]c2c1c(Br)cc1n[nH]cc12	587622712	RYFPCMPBKOUEQP-UHFFFAOYSA-N	378.176	4.766	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Br)o2)N1	587680825	JNAAGOULXYRBEW-JKYUHCHBSA-N	389.062	4.567	0	1	GJAF	
COc1ccc(F)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587714934	GOPZWKPSFLOHSI-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(F)c(F)cc2F)N1	587720132	RFFHOTQLAQQQLO-QPFGOUBPSA-N	388.202	4.803	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(-c3ccccc3)[nH]2)N1	587794428	UWPJCPQTQJVRKP-VOJFVSQTSA-N	386.268	4.602	0	1	GJAF	
COc1ccc([C@]2(C)c3ccsc3CCN2Cc2ccco2)cc1CN(C)C	962707854	OWQYBZJLCRUOGR-HSZRJFAPSA-N	396.556	4.733	0	1	GJAF	
CCC(C)(C)[C@]1(c2cccc(C)c2C)NCCc2ccc(C(=O)N(C)C)cc21	962924430	KBCGTTRLRDWFTC-RUZDIDTESA-N	378.560	4.831	0	1	GJAF	
COc1cccc([C@@]2(c3cnccc3C)c3c(F)cccc3C[C@@H]3CCCN32)c1	963092366	AQHFPEAJWOMDFX-NBGIEHNGSA-N	388.486	4.850	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@H]([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)CC1	963111244	RQWYVSACTCILDE-NBHGPNQESA-N	388.527	4.925	0	1	GJAF	
CC1(c2ccccc2)CCC2(CC1)N[C@H](C(=O)O)Cc1c2cnc2ccccc12	963227052	FJDRUXFUIFVFJW-BSSNWTCHSA-N	386.495	4.561	0	1	GJAF	
Clc1ccc(NC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1	1772603590	ZFKHBIMFOINBKQ-HDJSIYSDSA-N	380.883	4.645	0	1	GJAF	
COC(=O)C1=C[C@H](OC(C)=O)C[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCc1ccoc1	2356630696	AHATTYLVLSMFAQ-SOCONPKTSA-N	388.504	4.706	0	1	GJAF	
COc1cc(C(=O)C(=O)N2CCC(Cc3ccccc3)CC2)cc2ccccc12	95571039	FGXRURRZTWZINN-UHFFFAOYSA-N	387.479	4.512	0	3	GJAF	
CC1(C)C[C@H](NCc2ccccc2)c2cc(C(=O)N3CCCCC3)ccc2O1	5069542	WPRHQFDJEQBWGM-NRFANRHFSA-N	378.516	4.705	0	1	GJAF	
COc1cc(C(=O)O[C@H]2C/C(C)=C/CC[C@](C)(O)/C=C/[C@H]2C(C)C)ccc1O	5382312	AXMOKBGJJAVUOP-ZUBOTQTNSA-N	388.504	4.636	0	1	GJAF	
O=[S@](Cc1nccc(Oc2ccccc2)c1Cl)c1nc2cscc2[nH]1	13448654	WQSFFIUNHUNRCQ-VWLOTQADSA-N	389.889	4.773	0	1	GJAF	
C[C@@H](Cn1cc(C(=O)c2cccc3ccccc23)c2ccccc21)N1CCOCC1	13742578	ANSTVJWVIZXBHO-IBGZPJMESA-N	398.506	4.746	0	1	GJAF	
COC(=O)[C@@H]1[C@@H](c2ccc(-c3cnc4ccccc4c3)cc2)C[C@@H]2CC[C@H]1N2C	28565714	QYQBPUFRGNLMIF-XWVZOOPGSA-N	386.495	4.641	0	1	GJAF	
COC(=O)COc1cccc(-n2cnc(-c3ccccc3)c2-c2ccccc2)c1	28821610	RYGSHULDICKKAP-UHFFFAOYSA-N	384.435	4.758	0	1	GJAF	
CCCCc1ccc(NC(=O)Cc2cs/c(=N\c3cccc(F)c3)n2C)cc1	29125128	OLDISENTVWEDLV-LVWGJNHUSA-N	397.519	4.982	0	1	GJAF	
Nc1ncc2[nH]cc(-c3cc(-c4cc5ccccc5s4)c4[nH]ncc4c3)c2n1	45338811	UFEDSAVXRGQCQV-UHFFFAOYSA-N	382.452	4.965	0	1	GJAF	
CCOc1ccccc1-c1nc(CNCCN(CC)c2cccc(C)c2)co1	72102712	BKJGSEGSQVYNPZ-UHFFFAOYSA-N	379.504	4.665	0	1	GJAF	
C/C(=C(/NC(=O)c1ccc(Cl)cc1)C(=O)N1CCCCC1)c1ccccc1	72175601	CSGKRTBCEPLECV-SILNSSARSA-N	382.891	4.514	0	1	GJAF	
Cc1nnc(Sc2sc(-c3cc[nH]n3)c3c2C(=O)CC(C)(C)C3)s1	82151257	UMLABNGOXIVXOZ-UHFFFAOYSA-N	376.532	4.604	0	1	GJAF	
C/C(=C\CSCCC(=O)O)CCn1cc(-c2ccc(C(C)(C)C)cc2)nn1	84714782	AVHLFRWBSJMGEV-MHWRWJLKSA-N	387.549	4.787	0	1	GJAF	
C[C@H](CN1CC[C@@]2(C)c3ccc(O)cc3C[C@H]1C2(C)C)OCc1ccccc1	103019693	UDESXJATSXUHTE-DPQOWFAMSA-N	379.544	4.912	0	1	GJAF	
C[C@@H](NC(=O)[C@]1(C)C(C)(C)C1(Cl)Cl)c1ccc(Br)cc1	103197151	BFRUUUGVRHNQRR-YMTOWFKASA-N	379.125	4.846	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCC(=O)N1Cc1cccc(-c2cccnc2)c1	167765532	WXCVSMURHJJWEM-HXUWFJFHSA-N	388.467	4.630	0	1	GJAF	
O=c1cc(CO)oc([C@@H](c2ccc3ccccc3c2)c2c[nH]c3ccccc23)c1O	299827041	FPADFFFDWBYWKH-QHCPKHFHSA-N	397.430	4.652	0	1	GJAF	
CCc1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1	587000182	GVKYYVDMGJWXGB-GQCTYLIASA-N	385.261	4.829	0	1	GJAF	
Cc1nc(Br)sc1-c1nc2ccc(Br)c(F)c2[nH]1	587010517	BWUMBRUDSRHDMW-UHFFFAOYSA-N	391.063	4.659	0	1	GJAF	
COC(=O)c1cc2[nH]c([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc2cc1OC	587049601	NHAUGMZBOGTHAK-VHSXEESVSA-N	391.254	4.936	0	1	GJAF	
Cc1ccc2c3c(cc(-c4ccccc4[C@@H](O)C(=O)O)nc13)-c1ccccc1C2=O	587101742	PPBRTHWNUYCZMG-XMMPIXPASA-N	395.414	4.540	0	1	GJAF	
O=C(O)c1cc(Br)cc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c12	587151943	JCELSWZJBIDYJY-UWVGGRQHSA-N	393.187	4.573	0	1	GJAF	
O=C1C[C@H](c2cn3cc(Br)ccc3n2)Oc2c1ccc1c2CCCC1	587499076	QUKGHSICESDCPS-GOSISDBHSA-N	397.272	4.682	0	1	GJAF	
CCOc1cc2c(c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c1)O[C@H](C)C2	587530434	BVSIZKWUSKMKEF-PEBXRYMYSA-N	378.468	4.994	0	1	GJAF	
CC[C@]1(C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587544405	DNVRWVVZMNTTLK-CJNGLKHVSA-N	388.288	4.700	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CCc1cccc2ccncc12	587584496	AMHABJZCHXBOHW-GGAORHGYSA-N	397.430	4.903	0	1	GJAF	
COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(Cl)c1	587697218	RYNLSXXZQFZAGB-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
COc1cccc2c1C[C@@]1(CC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587807637	KXEVDBUJKQEFRT-MPBGBICISA-N	390.296	4.515	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2csc(C(C)(C)C)n2)N1	587850961	GWURUGHQWMVLPH-VFZGTOFNSA-N	383.330	4.966	0	1	GJAF	
C[C@@H]1CCCCC[C@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12	962929819	UPNRVZVOBVCERK-XFEVJDRUSA-N	381.472	4.579	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CCCC(=O)O)(c2ccccc2OC)N1	962956929	ZBQVCKNRBGDPDM-UPCLLVRISA-N	392.499	4.599	0	1	GJAF	
COc1ccc(CC[C@]2(c3cccc(F)c3)NCCc3c(C)ccnc32)cc1	963069218	CXAUZEQIONUZDH-XMMPIXPASA-N	376.475	4.560	0	1	GJAF	
Cc1cc(C)c(Oc2nc(=N)nc(Nc3ccc(C(F)(F)F)cc3)[nH]2)c(C)c1	1857768589	VUBNCDDUCADIDS-UHFFFAOYSA-N	389.381	4.764	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)N(C)C	4294928	RHTWLNSCMMCHHJ-IRXDYDNUSA-N	399.304	4.690	0	1	GJAF	
O=C(Nc1n[nH]c2nc(-c3cccs3)c(Br)cc12)C1CCCC1	13538631	WYZXNPCPQURARS-UHFFFAOYSA-N	391.294	4.578	0	1	GJAF	
CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2cccc(Cl)c2)cc1	26277585	WDGYCEHMFMSJEW-UHFFFAOYSA-N	395.263	4.684	0	1	GJAF	
CCC[C@H](NC(=O)Cc1ccc(C(=O)O)cc1)c1ccccc1N1CCCCC1	27563539	FZOSSMRFMRLQEU-NRFANRHFSA-N	394.515	4.575	0	1	GJAF	
C[C@@H]1c2cccc3c2N(CC3)c2ccccc2N1C(=O)CCN1CCCCC1	28770239	RUIIEBHUNYQWQW-GOSISDBHSA-N	375.516	4.664	0	1	GJAF	
COC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@H]2N(C)C1	29481313	XZGFPVWYZKSGAV-NQSCKRDGSA-N	380.532	4.670	0	1	GJAF	
O=C(Nc1ccc(OCc2ccccc2)cc1)C(=O)C12CC3CC(CC(C3)C1)C2	40406345	PPPKRNBMZZUAJR-UHFFFAOYSA-N	389.495	4.990	0	1	GJAF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(OC[C@H]3CCCO3)c2)[nH]1	40936716	QJYRCOUSDADLAD-MRXNPFEDSA-N	385.464	4.558	0	1	GJAF	
COc1ccc(CCN[C@@H](C)COc2c(C)cc(Cl)cc2C)cc1OC	66166919	MMLGIUIVDAUEGV-INIZCTEOSA-N	377.912	4.574	0	1	GJAF	
CCCCOc1ccc(NC(=O)C(Cl)(C(F)(F)F)C(F)(F)F)cc1	68574228	UQIOJKWZKQNSDL-UHFFFAOYSA-N	377.712	4.906	0	1	GJAF	biogenic
O=c1cc(Cn2c(C3CCCC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1	72110994	UAASLCSDDANECG-UHFFFAOYSA-N	379.410	4.862	0	1	GJAF	
COc1ccccc1CCNc1ncc(-c2ncc(C)o2)c(-c2ccccc2)n1	82163345	ISFSSNQFOCPYMP-UHFFFAOYSA-N	386.455	4.770	0	1	GJAF	
O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc1cccc(Cl)c1	95573706	SUDKBEOEIKXCQZ-UHFFFAOYSA-N	386.710	4.948	0	1	GJAF	
O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)[C@@H](Cc2ccccc2)OC1=O	101137795	STINOZQIDCIKJT-HXUWFJFHSA-N	391.467	4.653	0	1	GJAF	
O=C1C[C@H](O)C[C@H](C[C@H]2c3cc(F)ccc3-c3cc(Cl)cc(Cl)c32)O1	231558633	GRRYPQNGDOCSIL-HSMVNMDESA-N	381.230	4.701	0	1	GJAF	in-vitro
OCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1cccc4ccccc14)[C@@H]23	299839828	ZOBKUSLAYJUELI-RCOXAODPSA-N	392.587	4.677	0	1	GJAF	
CSCC(C)(C)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	586968712	HYXGZKWZQDKABD-UHFFFAOYSA-N	383.233	4.865	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc(-c4cc(F)c(N)c(F)c4)[nH]c3c2)cc1	587135169	USVQODKTVNIQER-UHFFFAOYSA-N	395.365	4.669	0	1	GJAF	
O=C(c1ccc(F)cc1)c1ccccc1-c1nc2ccnc(Br)c2[nH]1	587164127	WTZWGLIUKZWBOD-UHFFFAOYSA-N	396.219	4.758	0	1	GJAF	
CC(C)[C@@H](c1nc2cc(F)c(F)c(F)c2[nH]1)N(C)C(=O)OCc1ccccc1	587197569	ICTFTRPBKLCHFP-SFHVURJKSA-N	391.393	4.946	0	1	GJAF	
Cc1ccc2c(c1)[C@]1(CCO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587360784	WJACMYMOACUFEB-UPVQGACJSA-N	390.410	4.877	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(C[C@@H](c4ccccc4)Nc4ccccc41)[C@@H](C2)C3=O	587437899	BALXDSSQCKFRMV-QYXIYQDXSA-N	383.447	4.895	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(C[C@@H]3CCCO3)c1C)CC2=O	587470546	KYLWPLHSJVXIMX-KSFYIVLOSA-N	383.488	4.649	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1cccnc1	587589487	XBEMRPCOHGLIMG-DHLKQENFSA-N	395.414	4.693	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(Br)CCC2)N1	587687261	YSTAJZSAMJELGF-PSLIRLAXSA-N	389.106	4.780	0	1	GJAF	
Sc1nc(S)c2nc(/C=C\c3ccc(OCc4ccccc4)cc3)[nH]c2n1	587783468	BNDHQHLAHCBPNL-FLIBITNWSA-N	392.509	4.680	0	1	GJAF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587951277	GRQRZFSGIYYFJC-OIISXLGYSA-N	395.507	4.669	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1cc(=O)c(OCc2ccccc2)co1	963242351	PICCEWGYJVPBDI-AVRWGWEMSA-N	389.495	4.965	0	1	GJAF	
N[C@H](Cc1ccc(F)cc1)c1csc(NC(=O)c2ccc(F)c(Cl)c2)n1	1857616451	CFBMZUNPMZMLCJ-OAHLLOKOSA-N	393.846	4.570	0	1	GJAF	
COc1ccc(C(=O)Nc2ccc(O)c3ncccc23)cc1OC1CCCC1	1857617254	LQLQEBSOOVHHSZ-UHFFFAOYSA-N	378.428	4.523	0	1	GJAF	
CCN(CC)CCN=c1[nH]c(-c2[nH]c3ccccc3c2Cl)nc2ccccc12	1857632809	ADXNHLGLDUEWSB-UHFFFAOYSA-N	393.922	4.607	0	1	GJAF	
CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OCn2cc3cc[nH]c3c2)c1	2356364549	YLDPOKRBBZCAQY-LJQANCHMSA-N	398.503	4.545	0	1	GJAF	
CCCCn1nc2cc(C(=O)NCCc3ccc(C)cc3)ccc2c1OCC	8801868	YNTQXLHMVQEBOI-UHFFFAOYSA-N	379.504	4.516	0	3	GJAF	
O=c1c(-c2ccc(Cl)cc2)cccn1[C@H](CN1CCCC1)c1ccccc1	13436595	XTHNRGZLGVFIMJ-JOCHJYFZSA-N	378.903	4.854	0	1	GJAF	
CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OCCC(C)C)cc12	36093297	CAFOIGUDKPQBIO-MCJPXMOYSA-N	382.548	4.814	0	1	GJAF	
COc1ccccc1C[C@@H](c1ccccc1)N1CCN(C2CCCCC2)CC1	39233868	RCOWXQWWCFEICO-DEOSSOPVSA-N	378.560	4.929	0	1	GJAF	
CN(C)CCCC(=O)Nc1ccc2c(c1)Sc1ccc(Cl)cc1N2C	40848740	XXSJHBPTDKCULQ-UHFFFAOYSA-N	375.925	4.853	0	1	GJAF	
CCOc1ccc(C(=O)Nc2ccc(CN3CCc4ccccc4C3)cc2)cc1	66080316	DMBGIPDVVBOFHW-UHFFFAOYSA-N	386.495	4.896	0	1	GJAF	
O=C(Nc1cccc(NC(=O)C2CCCC2)c1)c1ccccc1Br	66123557	XQZSGWOACHZMLU-UHFFFAOYSA-N	387.277	4.830	0	1	GJAF	
Cc1ccccc1NC[C@H](O)COc1ccc2c(c1)OC1(CCCCC1)CC2=O	95588414	XIEJLPNMPGHVCQ-SFHVURJKSA-N	395.499	4.515	0	1	GJAF	
CSc1ccc([C@]2(O)C[C@@H]3CC[C@H](C2)N3Cc2c[nH]c3ccccc23)cc1	101185160	VZZGBKXBBHQYML-BBIADKPPSA-N	378.541	4.904	0	1	GJAF	
CN1CC[C@@]2(C)C(=CC1=O)[C@@H]1C[C@@H]1[C@H]1C3=CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]12	148069458	ADQIUBZAHUPKFB-KBMIDAIHSA-N	386.539	4.882	0	1	GJAF	
C[C@@H](c1ccc(-c2c(O)cc(F)c3[nH]c(=O)c4sccc4c23)cc1)N(C)C	165338632	YPGAPZPIZRGLKH-NSHDSACASA-N	382.460	4.877	0	1	GJAF	
COC(=O)c1ccc2nc([C@@H](C)Cc3cccc(C(F)(F)F)c3)[nH]c2c1OC	587114652	WKIOVSSKBDWQQB-NSHDSACASA-N	392.377	4.723	0	1	GJAF	
CC(C)[C@H](c1nc2ccc(Br)cc2[nH]1)N(C)C(=O)OC(C)(C)C	587197727	LJVBNVJQWNAWNX-CQSZACIVSA-N	382.302	4.889	0	1	GJAF	
CNC(=O)c1cccc(-c2cccc(Cc3nc4cccc(Cl)c4[nH]3)c2)c1	587232647	XXTICDFAOQCFHU-UHFFFAOYSA-N	375.859	4.834	0	1	GJAF	
C[C@]1(c2nc3ccccc3[nH]2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348777	SGLVKLZWIBDBCA-REWPJTCUSA-N	388.398	4.682	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Cl)cc1)(c1ccccc1N)O2	587377385	HFFGMIMHHKNKPW-JOCHJYFZSA-N	378.859	4.722	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)n(Cc3ccc(F)cc3)c1C)O2	587385856	VUQAZXXSXVRZDK-JOCHJYFZSA-N	378.447	4.889	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(Cc4ccccc4)ccc1OC)[C@@H](C2)C3=O	587444360	SSBFLLNXRZEEFS-CPJSRVTESA-N	386.447	4.783	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CSc1ccccc1C(=O)O)CC2=O	587495034	ZNFMGBQPQZZKGH-NRFANRHFSA-N	386.469	4.559	0	1	GJAF	
Cn1cc(C(=O)c2ccccc2)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587511083	DASKFQXICSTLON-HSZRJFAPSA-N	385.463	4.841	0	1	GJAF	
CCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587596330	NNOAKINAKMYXFY-NZQKXSOJSA-N	376.408	4.668	0	1	GJAF	
CC[C@H](C)c1ccc2[nH]c(-c3c(C)nn(CC)c3C)c(C(=O)C(=O)OC)c2c1	587643675	WFAXIPOHNAJMSD-LBPRGKRZSA-N	381.476	4.537	0	1	GJAF	
Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1-c1ccc(Cl)cc1Br	587649110	QFFIXOSMWXGNQU-UHFFFAOYSA-N	398.709	4.963	0	1	GJAF	
COc1ccc(Cl)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587694840	IILUEPQTUYBORE-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
CC(=O)c1c(C)[nH]c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587791259	KRQWTROIXJMKOI-AYLIAGHASA-N	393.300	4.533	0	1	GJAF	
CO[C@H](c1ccccc1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587795666	SBRMYCSSUWFXDG-QQGDVQBRSA-N	378.285	4.725	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(C)nc2ccccc12	587870395	GWPHZBDEQUPDSG-UHFFFAOYSA-N	375.403	4.633	0	1	GJAF	
Fc1ccc2nccc([C@@H]3c4cccc(F)c4CCN3[C@H]3CCSC3)c2c1	962719208	VINXSHGVZSWWHM-NYHFZMIOSA-N	382.479	4.966	0	1	GJAF	
CCC[C@H](C)COc1ccc([C@@H](NC(=O)[C@H](C)c2ccccc2)C(=O)OC)cc1	1772611047	OOSKSCNRPHFQNM-NJNPRVFISA-N	397.515	4.636	0	1	GJAF	
COc1ccc(Nc2ncnc3c2[C@H](c2cccs2)c2c(n[nH]c2C)O3)cc1	1772615552	KRICWJYNCDHERR-MRXNPFEDSA-N	391.456	4.608	0	1	GJAF	
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ncccc4n3)cc2)n1	1772646759	IFXPHSNHMFZMDU-UHFFFAOYSA-N	393.450	4.671	0	1	GJAF	
Cc1ccc(-c2c(C)noc2C)cc1COc1ccc2c(c1)OC[C@H]2CC(=O)O	1857642836	KUZFVYGUKDOPJE-GOSISDBHSA-N	393.439	4.797	0	1	GJAF	
C[C@@H]1C=C[C@H]([C@H](O)CC(=O)CCc2ccc(O)c(OC3CCCCC3)c2)CC1	2356462948	KFJBTNJTCAHAGW-HFJQGTKSSA-N	386.532	4.959	0	1	GJAF	
CCCc1nnc(C[C@@H]2C[C@@H](C(C)C)[C@@H](CNCc3cccnc3)C=C2C)o1	2356699503	WGWNEXHMUDGHFK-HBMCJLEFSA-N	382.552	4.604	0	1	GJAF	
COc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)C=Cc1ccccc1	2356752000	FWOFSGVAIHDXDD-NQHRYMMQSA-N	391.511	4.603	0	1	GJAF	
COC[C@H]1CCCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)C1	14976792	NVMPVTIJKIMWNE-IBGZPJMESA-N	392.499	4.502	0	3	GJAF	
O=c1c2c([nH]n1-c1ccccc1)C[C@@H](C1CCCCC1)O[C@H]2c1ccc(F)cc1	95566310	HFSGTAYVGGZHJJ-GMAHTHKFSA-N	392.474	4.916	0	3	GJAF	
O=C1CN(C(=O)C2CCCC2)[C@H](c2ccc(F)cc2)c2cc(Cl)ccc2N1	2456350	FKHODDRMGOTBSV-HXUWFJFHSA-N	386.854	4.539	0	1	GJAF	
O=C1CCc2cc(NC(=O)C(F)(F)F)c(Sc3ccc(F)cc3F)cc21	13744831	MEIYLXCKKBSLBH-UHFFFAOYSA-N	387.329	4.746	0	1	GJAF	
NCc1c(N)nc(-c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1Cl	14948344	VGQIDAKPEJSZTO-UHFFFAOYSA-N	379.678	4.812	0	1	GJAF	
C[C@@]1(O)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2[C@H](F)[C@H]1F	28572694	OHNXDEFNJJWNIY-ZWKOPEQDSA-N	387.135	4.768	0	1	GJAF	
Cc1nc(C)c(-c2nc(Nc3ccc(CCN(C)C)cc3)ncc2Cl)s1	28821332	QQQCVHLZASHOEP-UHFFFAOYSA-N	387.940	4.718	0	1	GJAF	
CCCCCNc1ncc2c(-c3ccccc3)nn(CC3CCC(N)CC3)c2n1	84653518	JZBDNDJNPAVSSE-UHFFFAOYSA-N	392.551	4.613	0	1	GJAF	
CCc1c(C(=O)NCCc2ccc(N3CCCC3)cc2)[nH]c2ccc(Cl)cc12	84713792	BJDVUMFTELWYHY-UHFFFAOYSA-N	395.934	4.956	0	1	GJAF	
CC[C@]1(C(=O)NCCc2cc(Cl)c(Cl)s2)[C@H](C)C1(Cl)Cl	103295266	KMAYJQNFSGZKSU-JVXZTZIISA-N	375.148	4.934	0	1	GJAF	
CC(C)c1ccc(C(=O)C[C@@H](C(=O)NC2CCCCC2)N2CCCCC2)cc1	169333776	IVVLKKOYOMICTP-QFIPXVFZSA-N	384.564	4.686	0	1	GJAF	
CN1CCC(c2ccc3nc(Nc4ccc(C(F)(F)F)cn4)[nH]c3c2)CC1	299826817	FBFBLQCDCBRLRG-UHFFFAOYSA-N	375.398	4.530	0	1	GJAF	
Clc1ccc(Br)nc1-c1nc2cccc(Br)c2[nH]1	587005265	QHOTZQSPPKBFBO-UHFFFAOYSA-N	387.462	4.803	0	1	GJAF	
FC(F)(F)c1cc2nc(-c3ccccc3OCc3cscn3)[nH]c2cn1	587028864	ALXMTPFIZNNGMV-UHFFFAOYSA-N	376.363	4.679	0	1	GJAF	
Cc1cc(Cl)ccc1OCCCc1nc2cc(Br)ncc2[nH]1	587066435	NMEGHXCMLICLIM-UHFFFAOYSA-N	380.673	4.694	0	1	GJAF	
Fc1cc2c(c(Cc3nc4cc(Cl)cc(Br)c4[nH]3)c1)OCOC2	587172114	VWKVFVQJVVSEOO-UHFFFAOYSA-N	397.631	4.575	0	1	GJAF	
Clc1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2n1	587182632	LDFABRYOZFFNEF-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
CC(C)(C)OC(=O)NCc1ccc(-c2nc3c(Cl)ccnc3[nH]2)c(C2CC2)n1	587230310	RXXXSGAMHOQYMZ-UHFFFAOYSA-N	399.882	4.575	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3cnccc32)[C@@H]1c1ccc(F)cc1	587344459	GTVDPRFZYLLRMD-GGAORHGYSA-N	375.399	4.517	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](CCCC(=O)O)(c1ccc(C(C)C)cc1)[C@@H](C2)C3=O	587447328	QEZNWALLYIFEDE-CYFREDJKSA-N	394.467	4.716	0	1	GJAF	
CC[C@@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587574175	ZFGAXFFWZKMTLZ-KNQAVFIVSA-N	382.362	4.938	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]nc1C1CCCCC1	587595320	NEEXZSQSCPWWLQ-WMZHIEFXSA-N	390.439	4.866	0	1	GJAF	
CSc1ccc2c(c1)[C@@]1(CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587611937	HQEJOTNIDIJSMT-NFBKMPQASA-N	390.460	4.917	0	1	GJAF	
CCCc1cc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cs1	587662166	WAKIPKRHORZJNE-UHFFFAOYSA-N	392.455	4.905	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](N=O)[C@H]1CC[C@]2(C)C1(C)C	587738620	BSBBHZFUMDJHAF-ZLMCBENZSA-N	395.316	4.909	0	1	GJAF	
CCCSc1ncc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1	587845850	OLNNPHUPXSZLSC-MGPLVRAMSA-N	396.329	4.504	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2sc(Cl)nc2Cl)N1	587856700	YXIUTHXTWKZWGA-FWOIEVBISA-N	396.112	4.975	0	1	GJAF	
CC[C@H](c1ccc(OC)c(OC)c1)c1nc2ccc(Br)c(O)c2[nH]1	587926581	JIANSTLKEFQPAI-LLVKDONJSA-N	391.265	4.590	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccc(Br)c(F)c2[nH]1	587932720	YZSSUEKETDEZDK-BBATYDOGSA-N	375.241	4.918	0	1	GJAF	
CO[C@H](C)COC1CCC(c2nc3cc(C)cc(Br)c3[nH]2)CC1	587952036	LJYUYQYXEHSECF-IYXRBSQSSA-N	381.314	4.712	0	1	GJAF	
CC/C(=C\c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O	653797716	BLLYPTCHZWPSSC-SDNWHVSQSA-N	377.362	4.513	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccnc2-c2ccc(C(=O)O)cc2)N1	962945940	HPUNMCVVZIVTQL-UZUQRXQVSA-N	397.478	4.942	0	1	GJAF	
CC[C@H](C)Oc1c(-c2ccc(OC)c(OC)c2)oc2cc(OC)ccc2c1=O	1857649195	GQTXSDGMUSIQTD-ZDUSSCGKSA-N	384.428	4.663	0	1	GJAF	
CC[C@@H](O)CNC(=O)c1c(-c2ccccc2F)noc1-c1ccc(C(C)C)cc1	775091	FOEVXLKELMHFAQ-QGZVFWFLSA-N	396.462	4.772	0	1	GJAF	
Cc1ccc2c(c1)CN(C(=O)C[C@H](c1ccccc1)c1ccco1)C[C@@H](C)O2	12126023	HZIMUBZBVVBYBH-WIYYLYMNSA-N	375.468	4.920	0	1	GJAF	
Cc1c(-c2ccccc2Cl)[nH]c(=O)n1C1CCN(Cc2ccccc2)CC1	13799202	BQYLCESBRUFPJL-UHFFFAOYSA-N	381.907	4.642	0	1	GJAF	
C=C1C(=O)O[C@H](CCCCCCCCCCCCCCC(=O)O)[C@@H]1C(=O)O	14681307	PTTUQKOUOVOPCI-IEBWSBKVSA-N	382.497	4.715	0	1	GJAF	biogenic
C/C=C1/C([C@@]2(C)CCCC(C)(C)C2)=CC[C@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]12	15263145	APJJJQRQXHYHMQ-CEOYXFDISA-N	390.520	4.910	0	1	GJAF	
CC(=O)c1ccc(COc2ccc(/C=C3\SC(=S)N=C3O)cc2)cc1O	26279053	AIRJAGKBYXLOQH-MFOYZWKCSA-N	385.466	4.503	0	1	GJAF	
O=C(O)Cc1cc(Br)c(OC2CCCCC2)c(Br)c1	28973803	ZIZLSEIRWWGYFD-UHFFFAOYSA-N	392.087	4.550	0	1	GJAF	
CCC/C=C1\OC(=O)C2=C[C@H]3CC[C@]21[C@@H](CCC)[C@]31OC(=O)C2=C1CCC=C2	35000134	WEQUVWKUIZCSNI-NDCCLLFRSA-N	380.484	4.922	0	1	GJAF	
COc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(-c5ccccc5)nc4c3)cc2c1	45322792	NIUVQQZAQWGTET-UHFFFAOYSA-N	382.423	4.972	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2ccccc2F)n1	82217146	YIQANHRRXGGOMG-KHYOSLBOSA-N	384.499	4.802	0	1	GJAF	
CCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1	96911092	RIXLFUGVKSPBOE-UHFFFAOYSA-N	380.488	4.829	0	1	GJAF	
C[C@H](Oc1ccc(Cl)cc1)C(=O)OC1C[C@@H]2CC[C@@H](C1)N2Cc1ccccc1	100801151	MTFLJVGKZMUMAM-VDGAXYAQSA-N	399.918	4.846	0	1	GJAF	
Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(C(F)(F)C(=O)O)ccc12	205664985	ABUBIFLUOATHFV-UHFFFAOYSA-N	385.197	4.876	0	1	GJAF	
O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3cc(Br)cc(C(F)(F)F)c3[nH]1)C2	586886132	OIIOCPURHOGGRP-GUBZILKMSA-N	399.210	4.983	0	1	GJAF	
O=Cc1ccc(OCc2occc2-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1	586901710	ZBXYJHLIGBWBDG-UHFFFAOYSA-N	398.321	4.536	0	1	GJAF	
COc1ccc(C=O)c2cc(-c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)oc12	586904626	ZVQYZIVCKBLNOU-UHFFFAOYSA-N	378.281	4.955	0	1	GJAF	
Cc1oc(-c2ccsc2)nc1Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3	587026997	LRMRNBGTQRVLLI-UHFFFAOYSA-N	375.356	4.500	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)[C@H](n1cncn1)C[C@H](C)C4)-c1ccccc1C2=O	587096178	FEXOTGAPOAWOIE-BFUOFWGJSA-N	380.451	4.518	0	1	GJAF	
CCOC(=O)[C@H]1CCc2nc3c(C)ccc4c3c(c2[C@@H]1C)-c1ccccc1C4=O	587098776	UGPMBAPJCVRKPI-CABCVRRESA-N	385.463	4.984	0	1	GJAF	
CC[C@@H](Oc1ccccc1F)c1nc2cc(Br)cc(C(=O)O)c2[nH]1	587155969	PKPXCZKVGWNWGB-CYBMUJFWSA-N	393.212	4.693	0	1	GJAF	
O=C1COc2cc3[nH]c(/C(=C\c4ccc(F)cc4)c4cccs4)nc3cc2N1	587164463	RHYYCPHLXUYSBV-ZSOIEALJSA-N	391.427	4.683	0	1	GJAF	
O=C(N[C@H](c1ccccc1)c1nc2c(Cl)cnc(Cl)c2[nH]1)c1ccccc1	587221293	VNGJDZIYNOTLNC-OAHLLOKOSA-N	397.265	4.784	0	1	GJAF	
Nc1cc(C(=O)O)ccc1Cc1nc2ccc(Sc3ccccc3)cc2[nH]1	587250770	PGRVSXMGRBZKSP-UHFFFAOYSA-N	375.453	4.585	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(CCc1ccc(C(F)(F)F)cc1)[C@@H](C2)C3=O	587420905	IARUZHLGYTZPMN-JXFKEZNVSA-N	376.374	4.853	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCN(Cc3ccccc3)CC1(C)C)CC2=O	587480847	WOPMHUPPIKWLOR-VWLOTQADSA-N	393.527	4.981	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCc3oc(C(=O)OCC)c(C)c31)CC2=O	587483035	QNGBIHPPRXSWDV-HSZRJFAPSA-N	398.455	4.620	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cnc(Nc3cccnc3)s1)CC2=O	587495983	QVYMESNQPXSRFR-NRFANRHFSA-N	395.484	4.820	0	1	GJAF	
CCOC(=O)c1ccc(CC[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587524314	MGNBOROOOBHPAS-LJQANCHMSA-N	378.468	4.709	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CCc1ccc2cnccc2c1	587587240	NATFJWUUSRRNRJ-JTHBVZDNSA-N	397.430	4.903	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(-c2cncnc2)c1	587589511	XMKAYPPYJXOSDF-QPPBQGQZSA-N	396.402	4.552	0	1	GJAF	
Cc1ccc2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc2n1	587590394	ZUVQULHYSZYAHH-ZJSXRUAMSA-N	383.403	4.952	0	1	GJAF	
C[C@]1(c2nc3c(s2)CCCC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587620306	XXVMQGHZZAMVPM-AVRDEDQJSA-N	393.464	4.605	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N)cc2Cl)N1	587692369	HAUMTNHZPNLPHL-VVVCHXIZSA-N	383.692	4.622	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(=O)c2ccc(Cl)cc2)N1	587704425	UCHQIRFZVGZHBN-MLCYQJTMSA-N	396.687	4.874	0	1	GJAF	
CC[C@]1(C(F)(F)C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21	587709039	HKHUXGYHIAVTAA-MADCSZMMSA-N	390.165	4.925	0	1	GJAF	
COc1cccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1F	587730814	YHTDFUDXBXLLSR-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
CCCCCn1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1	587764001	NWHRXCHWRMLQLD-KZULUSFZSA-N	380.305	4.599	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccnc2)(C2CCC2)N1	587772689	GBUFGXDSGGFUIA-BLVKFPJESA-N	375.285	4.561	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Nc1cccc(Cl)c1	587868088	JDIOCNWYJPVXRS-UHFFFAOYSA-N	396.756	4.706	0	1	GJAF	
Nc1ccc(-c2ccc3nc(COC45CC6CC(CC(C6)C4)C5)[nH]c3c2)cc1N	587951408	UOEBIHXEYONRMX-UHFFFAOYSA-N	388.515	4.880	0	1	GJAF	
CCC[C@@H](c1nc2c(I)cnc(Cl)c2[nH]1)C(C)C	587955665	SMSLNNDOKGWASJ-MRVPVSSYSA-N	377.657	4.756	0	1	GJAF	
CC[C@@]1(Cc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)CC(=O)c2ccccc2C1	587961735	TTYXJKNVZLHSFB-FQEVSTJZSA-N	384.382	4.652	0	1	GJAF	
CCO[C@H](C(=O)N=c1cc[nH]c2ccccc12)c1ccc(Cl)cc1Cl	653757813	GJLOBZKWPTZTAF-SFHVURJKSA-N	375.255	4.680	0	1	GJAF	
COc1cc2c(cc1OC)[C@]1(c3ccccc3-c3cc(F)ccc31)N(C)[C@@H](C)C2	962631174	JEHWZDQNLTXIFI-ODCWNRFASA-N	389.470	4.992	0	1	GJAF	
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](O)CO	2356679709	DFRRSBYSSXKROX-JOCHJYFZSA-N	376.537	4.805	0	1	GJAF	
C[C@@H]1[C@@H](O)C[C@@]2(C[C@H](O)c3c(ccc4ccccc34)O2)O[C@H]1c1ccccc1F	203455997	MXCOWEGDQPDTBG-ZDVFPZLXSA-N	394.442	4.650	0	3	GJAF	
O=C(CCN1CC=C(c2ccc(F)cc2)CC1)c1ccc(Br)cc1	13834240	SXQKIPLAINGNGZ-UHFFFAOYSA-N	388.280	4.950	0	1	GJAF	
C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccc(C(C)(C)C)cc4)cc3c21	28902124	USRHDCXZMWWLEP-CYBMUJFWSA-N	375.472	4.565	0	1	GJAF	
CCN(CC/C=C/c1ccc(NS(C)(=O)=O)cc1)CCCCC[C@@H](C)F	39141339	FICRJKFAVUZKLQ-JGZYNSJSSA-N	384.561	4.702	0	1	GJAF	
O=C(O)C1=CCN([C@@H]2CC[C@]3(Cc4ccccc4Oc4ccccc43)C2)CC1	64448309	NYWUAMYWDNANQG-DVECYGJZSA-N	375.468	4.542	0	1	GJAF	
COCCNc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2ccccc2)n1	82163333	SECDLUDNSXGRQK-UHFFFAOYSA-N	386.455	4.832	0	1	GJAF	
CCC/C=C1/OC(=O)C2=C[C@H]3CC[C@]21[C@@H](CCC)[C@]31OC(=O)C2=C1CCC=C2	95912853	WEQUVWKUIZCSNI-VDFTZPGWSA-N	380.484	4.922	0	1	GJAF	biogenic,in-vitro
CC[C@H](Cc1cc(C)c(OC)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C	103251381	WNDGXHOAOJXNHG-HXUWFJFHSA-N	389.561	4.537	0	1	GJAF	
CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	169322563	LRVGRGREYIMTGY-UTKZUKDTSA-N	393.918	4.655	0	1	GJAF	
Nc1nc(-c2ccc(F)cc2)cn1C[C@H](O)c1ccc(C(F)(F)F)cc1Cl	169351092	FOYATTRUCTWKBC-INIZCTEOSA-N	399.775	4.677	0	1	GJAF	
COc1ccc(C)cc1NCCCc1nc2cc(F)cc(Br)c2[nH]1	587229007	LQDYHQRRBONIKL-UHFFFAOYSA-N	392.272	4.826	0	1	GJAF	
CC(C)(C)C(=O)Nc1ccc(-c2nc3ccc(F)c(Br)c3[nH]2)cn1	587247114	HFCNCFSXNGMCGV-UHFFFAOYSA-N	391.244	4.511	0	1	GJAF	
CCCn1ncc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587338255	BYSCMIAPRIGPDY-FYYLOGMGSA-N	394.446	4.721	0	1	GJAF	
C[C@]1(c2c[nH]c3ccncc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587345295	IQSKEBUBTCTXPT-JTHBVZDNSA-N	388.398	4.682	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(F)cc(Br)cc1Cl)O2	587380615	BAFYJUXCIZXDMI-AWEZNQCLSA-N	384.632	4.839	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3cc(NC(=O)OC(C)(C)C)ccc31)O2	587388437	BUEUSZLLSMDFCX-QHCPKHFHSA-N	394.471	4.731	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1sc(-c4ccccc4)cc1N)[C@@H](C2)C3=O	587454289	XWQLXXRWXJEAME-NYHFZMIOSA-N	377.465	4.669	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1cc(F)ccc1N)CC2=O	587469440	ZUDWSOLCVVFRMT-DEOSSOPVSA-N	391.442	4.975	0	1	GJAF	
C[C@]1(c2cnc3ccccc3c2C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3	587524176	JJLORCCFXNMVIO-XMMPIXPASA-N	387.435	4.692	0	1	GJAF	
C[C@@]1(CSc2ccccc2C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3	587533397	SVJXBNRVZILSNU-QFIPXVFZSA-N	382.481	4.780	0	1	GJAF	
COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Cl)c1	587547051	SBHMLWQWCFMMRP-RXVVDRJESA-N	382.799	4.757	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OCC(F)F)c1	587557713	SNKRFPUDRHEYOF-DENIHFKCSA-N	398.361	4.739	0	1	GJAF	
CC[C@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568798	NEEAJAPANFBLFU-SIKLNZKXSA-N	382.362	4.938	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc3ccc(F)cc3s2)N1	587727356	BPDNYAFBQUJSRM-VPTHRUTESA-N	395.272	4.961	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3ccc(F)cc23)N1	587734855	RYHVCLBGXONSIS-NIVTXAMTSA-N	377.232	4.832	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(N3CCCC3)c2)N1	587764103	CDJIHLZWSRRVAA-RNODOKPDSA-N	389.312	4.812	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]nc2C2CCCCC2)N1	587793067	JLPVXOAKCZGRCX-JEOXALJRSA-N	392.316	4.983	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C\N(C)C)(c2cccs2)N1	587846029	GGYRXSALEGCLNH-XZFDFBIFSA-N	395.341	4.503	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc3ccsc3c2)N1	587859681	YHGVNPVJHLREDM-HUTHGQBESA-N	377.282	4.822	0	1	GJAF	
COc1ccc(C[C@@H](C)c2nc3ccc(Br)c(C)c3[nH]2)cc1OC	587925556	FCZDLUODZPECIH-LLVKDONJSA-N	389.293	4.997	0	1	GJAF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	587960847	CGFJQOJHKMYKDM-JGVFFNPUSA-N	375.188	4.502	0	1	GJAF	
FC(F)Oc1ccccc1[C@H]1NC2(CC2)Cc2ccc(Br)cc21	961615593	QBAMIRLYOOMHEO-MRXNPFEDSA-N	380.232	4.818	0	1	GJAF	
COc1c(F)ccc([C@]2(C)c3ccsc3CCN2Cc2ccco2)c1F	962708994	QGEVRAGMKMQJHO-FQEVSTJZSA-N	375.440	4.950	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OC(C)C)cc3[C@H](F)C2)cc1	1772657459	UQFMSFPILZOANO-QMHKHESXSA-N	384.495	4.697	0	1	GJAF	
C[C@@H](C1CC1)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1	1911572084	QOGKRXITSJVXCI-RBZFPXEDSA-N	385.305	4.591	0	1	GJAF	
CC(=O)O[C@@H]1C=C2C=C[C@@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]43CCC(=O)O3)[C@@]2(C)CC1	2356743143	GVIBMJZVMHMBKI-JGPFDPTISA-N	384.516	4.733	0	1	GJAF	
Cc1nc(C)c(C(=O)N2CCC[C@H](C(=O)c3ccc4ccccc4c3)C2)s1	12718658	HRKZJFHVUPFAFJ-IBGZPJMESA-N	378.497	4.648	0	3	GJAF	
CCC(CC)C(=O)N(C)c1c(C)nc2c(OCc3ccccc3C)cccn12	61906183	AVYNXGJDVCVWCY-UHFFFAOYSA-N	379.504	4.929	0	3	GJAF	
O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccnc(F)c2)c2ccccc21	1484302	MOSJFJVURUGZBN-UHFFFAOYSA-N	394.449	4.932	0	1	GJAF	
COc1ccc(CSc2nnc(-c3cccc(Br)c3)n2C)cc1	2523954	ZEZABPLFXKTGNO-UHFFFAOYSA-N	390.306	4.546	0	1	GJAF	
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)(C)[C@H](C)[C@H]3O	6381586	JRIRWIZWQKILPT-KZULUSFZSA-N	384.472	4.770	0	1	GJAF	
O=C(O)CCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1	13834848	ZNEDSSZKKYIJTK-UHFFFAOYSA-N	382.412	4.580	0	1	GJAF	
COc1cc(-c2cc(OC)c3c4c(sc3n2)CCCC4)cc(OC)c1OC	28116931	QQKPNSCNVZJLQK-UHFFFAOYSA-N	385.485	4.877	0	1	GJAF	
Cc1ccc(-c2ncc(C(=O)NN3CCCCC3)nc2-c2ccc(C)cc2)cc1	28648867	CLAIXBYIEGGFDP-UHFFFAOYSA-N	386.499	4.558	0	1	GJAF	
Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](c3ccccc3Cl)O2)cc1	28768349	BVUVNIZFPSAPMI-RBUKOAKNSA-N	375.255	4.831	0	1	GJAF	
COc1ccc2nc(/C=C/[C@H]3c4ccccc4C[C@@H]4C(=O)O[C@H](C)[C@@H]43)ccc2c1	28823258	OLSUUWSGNPUGLF-XTBNDLTHSA-N	385.463	4.774	0	1	GJAF	
O=C1OC2(CCN(c3nc4cc(-c5ccccc5)ccc4[nH]3)CC2)c2ccccc21	40974893	XWIYQJNKTWPXSF-UHFFFAOYSA-N	395.462	4.896	0	1	GJAF	
C[C@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1ccccc1Cl	45495850	BETBBRQIGQOQCK-GOEBONIOSA-N	393.314	4.546	0	1	GJAF	
Cc1ccc(C2=NN(C3=NC(=O)CS3)[C@H](c3cccc(Cl)c3)C2)cc1C	95580601	GTCMDSWLEXHQFN-SFHVURJKSA-N	383.904	4.737	0	1	GJAF	
COc1cc(C(=O)c2c(-c3ccco3)[nH]c3ccccc23)cc(OC)c1OC	95598186	GYLCLWGCMQNIHP-UHFFFAOYSA-N	377.396	4.685	0	1	GJAF	
O=C1Cc2ccccc2N1C1CCN([C@@H]2CC[C@H]3CCCc4cccc2c43)CC1	96270683	SZKWDIATUVLAAW-NTKDMRAZSA-N	386.539	4.995	0	1	GJAF	in-vitro
Cc1cc2nc(n1)Nc1cccc(c1)CN(C)CC=CCCOc1cccc-2c1	254119831	KEQKYXVIVJFQSZ-UHFFFAOYSA-N	386.499	4.966	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2ccccc2F)n1	299881045	NGZLQFIDEWIDIN-OAGGEKHMSA-N	384.499	4.611	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(C(=O)O)cc4C)cc3)nc2c1	586879342	OOQQMBPVGNPIRU-UHFFFAOYSA-N	386.407	4.690	0	1	GJAF	
CC(C)c1c(CC(=O)C(F)(F)F)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586985944	HWWMCFUBLYWFSA-UHFFFAOYSA-N	399.368	4.949	0	1	GJAF	
Cc1ccc(-c2nc(-c3nc4ccc(C(=O)N(C)C)cc4[nH]3)c(C)s2)cc1	587013156	IUWDWEBVXWYYHQ-UHFFFAOYSA-N	376.485	4.672	0	1	GJAF	
COc1cc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc(Cl)c1O	587045847	GQNPCAPTRZGXIZ-UHFFFAOYSA-N	378.815	4.829	0	1	GJAF	
COc1cc(OC)c2nc(-c3noc(C)c3COc3ccc(Cl)cc3)[nH]c2c1	587074950	BTTPRDRPTRJIHI-UHFFFAOYSA-N	399.834	4.776	0	1	GJAF	
Cc1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2cc1C	587170357	ALEHGOXETZSHPF-UHFFFAOYSA-N	395.459	4.787	0	1	GJAF	
C[C@]1(c2cnc3ccoc3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587344562	HAUJONKHSNETSG-FYYLOGMGSA-N	389.382	4.947	0	1	GJAF	
CC[C@@]1(c2cccc(O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348677	DRAMQUVZUZXBPB-GMAHTHKFSA-N	378.399	4.901	0	1	GJAF	
C[C@H](O)[C@]1(C2(C)CCCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356341	OZSFVKIZKFKNQM-HXKVFGNASA-N	398.474	4.980	0	1	GJAF	
COc1ccc(OC)c2nc(Cl)c([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc12	587380501	VNDJAEAMLQQTRC-SFHVURJKSA-N	398.846	4.503	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3c(c1)CN(C(=O)OC(C)(C)C)C3)O2	587400063	ORCWZCBBQXHELQ-HXUWFJFHSA-N	394.471	4.534	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C(c3ccccc3)Oc3cc(O)ccc31)O2	587410133	VLNUPFURJCWJQA-DEOSSOPVSA-N	385.419	4.577	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccn1-c1cc(Cl)ccc1OC)[C@@H](C2)C3=O	587421163	TYQABPOSKXRYLB-NYHFZMIOSA-N	395.842	4.637	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCC(C(=O)O)(c3ccccc3)CC1)CC2=O	587479870	CWMLRSCKHXCQAL-UHFFFAOYSA-N	394.467	4.645	0	1	GJAF	
COc1cccc(-c2ncc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cn2)c1	587513049	AIZZMCARCMVCFP-JOCHJYFZSA-N	386.451	4.738	0	1	GJAF	
O=C1C[C@]2(CCCN(C(=O)c3ccccc3)CC2)Oc2c1ccc1c2CCCC1	587513204	ITPFWWLDWIEYFU-RUZDIDTESA-N	389.495	4.596	0	1	GJAF	
O=C1C[C@]2(CCCCN(Cc3ccccc3)C2)Oc2c1ccc1c2CCCC1	587515157	QOKMMWSWSHRXGK-VWLOTQADSA-N	375.512	4.956	0	1	GJAF	
O=C1C[C@](Cc2ccccc2)([C@@H]2CCCNC2)Oc2c1ccc1c2CCCC1	587524897	MIXZRCNVLKUAMR-CJFMBICVSA-N	375.512	4.512	0	1	GJAF	
Cc1ccc(C)c([C@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587528573	CCOKLMUITXYQJK-DEOSSOPVSA-N	378.468	4.908	0	1	GJAF	
C[C@H](COCc1ccccc1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587594353	GVRSASKNMQYTSP-WONHAXNMSA-N	390.435	4.575	0	1	GJAF	
C[C@H](CCCC(C)(C)O)C[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587606660	FBIIYDOKBNCTHK-XPGWFJOJSA-N	384.472	4.690	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](C)Oc2ccccc2)N1	587793282	NDXYZDIGQXMUOE-VPZZIHKRSA-N	378.285	4.805	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3scnc3c2)N1	587858761	UDSYPJRGRAYBBA-XLFHBGCDSA-N	377.282	4.822	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCC1CCCCC1	587867871	PPVRDRQHCMQSGS-UHFFFAOYSA-N	381.398	4.973	0	1	GJAF	
O=C(c1ccc(COc2ccccc2)o1)n1nc2cc1Oc1ccc(F)cc1-2	587874743	JKSPQHCNHUKNIW-UHFFFAOYSA-N	376.343	4.655	0	1	GJAF	
COc1ccc(C2(c3nc4cc5c(cc4[nH]3)OCCO5)CC3(CCC3)C2)cc1	587936228	VAPGIFKZLQEUEV-UHFFFAOYSA-N	376.456	4.593	0	1	GJAF	
CC(C)CN1C(=O)C(Cl)=C(Cl)/C1=C/c1ccc(Br)cc1	653733731	WNERFNDIHPEABR-GHXNOFRVSA-N	375.093	4.977	0	1	GJAF	
CON/C=C/[C@]1(c2ccc(-c3ccccc3)cc2)NCCc2cc(C)c(F)cc21	962088052	CBKAIEKLEWVPKW-IVYUTVGYSA-N	388.486	4.855	0	1	GJAF	
Oc1cc(F)c([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1F	962650089	YDDTYUFLPCPCOJ-MHECFPHRSA-N	392.449	4.507	0	1	GJAF	
COc1cccc([C@@]2(c3cnccc3C)c3c(F)cccc3C[C@H]3CCCN32)c1	963092335	AQHFPEAJWOMDFX-CJFMBICVSA-N	388.486	4.850	0	1	GJAF	
Fc1cccc2c1[C@](CC1OCCO1)(c1ccc(Cl)cc1)N1CCC[C@@H]1C2	963117352	YXNQJWHPOZUBFB-GCJKJVERSA-N	387.882	4.506	0	1	GJAF	
COc1ccc(C(C)(C)C)cc1-c1cccc([C@@H](CC(=O)O)c2nnc(C)o2)c1	1772611115	DIAALKGBJIRCNN-LJQANCHMSA-N	394.471	4.958	0	1	GJAF	
OC12C[C@H]3C[C@@H](C1)CC(NCc1cc(-c4cc(Cl)sc4Cl)on1)(C3)C2	1772644594	VPIZEPXWXPBHNC-IMWAJYHESA-N	399.343	4.883	0	1	GJAF	
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC3CCCC3)cc12	1857556201	NDLUFWSXGKNZFG-WDIJOQRFSA-N	380.532	4.710	0	1	GJAF	
COC(=O)c1cc(-c2cc3cc(Br)ccc3o2)n(-c2ccccc2)n1	1857578829	ZLYGYLJTKYNTRU-UHFFFAOYSA-N	397.228	4.835	0	1	GJAF	
CN[C@@H]1CC2=C3C(=CC2)C[C@]2(C)[C@@]4(CC[C@H](C)[C@@]25CCC(C)=C5C4)[C@@H]3[N@]2C[C@H]12	2356366016	YATZCAKYTSPZHT-BNXDMWAXSA-N	376.588	4.984	0	1	GJAF	
CC(=O)c1ccc(C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc1	12582348	IDOAVOMYBKLIBA-NRFANRHFSA-N	387.483	4.518	0	3	GJAF	
COc1ccccc1N1CCN(CCC[C@@H]2CCCc3c(OC)cccc32)CC1	13740674	INGWKGCHJJYQIB-FQEVSTJZSA-N	394.559	4.726	0	1	GJAF	
COc1ccc(/C=C/C(=O)N[C@@H](CCN(C)C)c2ccc3ccccc3c2)cc1	28654072	MGUGUFMRWFUTDZ-RLMNYEENSA-N	388.511	4.671	0	1	GJAF	
CCN(CC)CCCOc1ccc(-c2ccc(C(=O)N(CC)CC)cc2)cc1	28760690	PRFAUBPAWXBBDK-UHFFFAOYSA-N	382.548	4.946	0	1	GJAF	
CCCOc1ccc(-c2cc(=O)c3ccccc3n2CCN(CC)CC)cc1	66112756	WMHWMPWAXLFCQL-UHFFFAOYSA-N	378.516	4.799	0	1	GJAF	
O=C1CS[C@H](c2ccco2)N1CCCNc1ccnc2cc(Cl)ccc12	72107209	KQTJTMQSUMBUPS-LJQANCHMSA-N	387.892	4.557	0	1	GJAF	
C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(NC2CCCC2)nc1-c1ccccc1	82132266	MZSWVNZCRWBOEE-OXQOHEQNSA-N	378.520	4.807	0	1	GJAF	
Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@@H](C)CNCc3ccc(Cl)cc3)C[C@@H]1O2	95557733	JFXKAKOGDNCJMH-LFRPXUGBSA-N	399.918	4.972	0	1	GJAF	
CC1=NC(C)=C(C(=O)OCCSc2ccccc2)[C@H](C)/C1=C(\O)OC(C)C	100038072	RWGSJJJPLHFLAH-MPHHAOFMSA-N	389.517	4.901	0	1	GJAF	
N[C@H]1CC[C@H](N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1	101099419	NBHBJMAKRVXUPR-SZPZYZBQSA-N	389.543	4.789	0	1	GJAF	
C[C@H]1CCC[C@@H](NC(=O)c2ccc(CSc3nc4cc[nH]cc-4n3)cc2)[C@@H]1C	103898220	KHTQVDDSUSYZLO-HDMKZQKVSA-N	394.544	4.756	0	1	GJAF	
COc1cc(C)c2[nH]c(=O)c3sccc3c2c1-c1ccc([C@H](C)CN)c(F)c1	164994870	VGJCBNKCXZASKA-GFCCVEGCSA-N	396.487	4.928	0	1	GJAF	
CCCCOc1ccc(-c2cccc(CN[C@H](CO)C(C)C)n2)cc1Cl	216168575	VTVJLCLKGYSFJV-HXUWFJFHSA-N	376.928	4.687	0	1	GJAF	
CCO[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)c(F)c2)cc1	473108268	LUDOYEABAMZEBA-KRWDZBQOSA-N	386.341	4.976	0	1	GJAF	
COC(=O)c1ccc2nc([C@H](C)c3ccccc3C(F)(F)F)[nH]c2c1OC	587097428	HKHXAYKFIPTHHW-SNVBAGLBSA-N	378.350	4.529	0	1	GJAF	
CC(C)c1nc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)co1	587341703	XFXCJPMXPLXWLP-SIKLNZKXSA-N	381.403	4.917	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCCc3c[nH]cc32)[C@H]1c1ccc(F)cc1	587348194	QTCHHYQOESVJEK-JTHBVZDNSA-N	377.415	4.840	0	1	GJAF	
CCc1sc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Br	587454018	VXBZVETUNCDHRB-BMLIUANNSA-N	379.275	4.570	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCN(c3ccc(F)cc3F)CC1)CC2=O	587466060	JIHPGFWGPZZAIW-UHFFFAOYSA-N	387.426	4.627	0	1	GJAF	
C[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587516175	ZFHZDDUGKIAEFI-WNSKOXEYSA-N	385.504	4.689	0	1	GJAF	
COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1C	587594596	OXZCMHCFXHAWCD-NZQKXSOJSA-N	376.408	4.721	0	1	GJAF	
CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC	587597714	ZXIPDTQVGPBPRL-OFNKIYASSA-N	376.408	4.666	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(C(F)(F)F)N1	587710537	SEZUNKSXZCBSCP-MGPLVRAMSA-N	388.202	4.928	0	1	GJAF	
CCn1nc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21	587762925	HEIGEBBVOCSTBL-NSPYISDASA-N	388.284	4.581	0	1	GJAF	
Sc1nc(S)c2nc(/C=C/c3ccc(OCc4ccccc4)cc3)[nH]c2n1	587783462	BNDHQHLAHCBPNL-DHZHZOJOSA-N	392.509	4.680	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](C)Oc3ccccc32)N1	587851295	VIRGBZRYWQADTC-HNYWDRBLSA-N	376.269	4.537	0	1	GJAF	
COc1ccc2c(c1)C[C@H](c1nc3cc(Br)cc(F)c3[nH]1)CC2	587937845	OHYRVPYEZUNNHW-LLVKDONJSA-N	375.241	4.746	0	1	GJAF	
O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@]3(CC=C(c4ccccc4)CC3)N12	962630525	FDJFEPZDKQXIPY-CLJLJLNGSA-N	398.506	4.796	0	1	GJAF	
Cc1cn(CCC(=O)O)c(C)c1[C@@]1(C)NCCc2cccc(-c3ccccc3)c21	962673050	VTBJUKUFYCNRCT-RUZDIDTESA-N	388.511	4.656	0	1	GJAF	
Cc1ccccc1-n1cc([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cn1	962700679	KBSAUDUFZJMJKJ-WZONZLPQSA-N	393.531	4.773	0	1	GJAF	
COc1cccc([C@@]2(c3ccccc3C(F)(F)F)NCCc3c(C)ccnc32)c1	963077103	VHIIYRDEQHVKSD-QFIPXVFZSA-N	398.428	4.855	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1N=C(c2ccncc2)C[C@@H]1c1ccc(F)cc1	1772584150	RDQXNTXNNZITKD-HXUWFJFHSA-N	378.382	4.743	0	1	GJAF	
O=C(CC(=O)c1cc(Br)ccc1O)c1cc2ccccc2s1	1857558513	MEWCXNSDSMQQQS-UHFFFAOYSA-N	375.243	4.825	0	1	GJAF	
CC(C)C[C@H]1C[C@@]2(Oc3c(C=O)c(O)c(C=O)c(O)c31)[C@H]1CC[C@@H](C1)C2(C)C	2356441363	PAWNVKBKXALINZ-BDTDXFHBSA-N	386.488	4.830	0	1	GJAF	
CC[C@H](C)c1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3O	2356512676	BADMIAYRIGHKSL-HAKKBZAZSA-N	384.472	4.941	0	1	GJAF	
CCCCC[C@H](O)C[C@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O	2356519064	MMXYMRDNQQZEMH-FPOVZHCZSA-N	392.536	4.909	0	1	GJAF	
COc1ccc2c(c1)OC[C@@H]1c3cc(OC)c(OCc4ccccc4)cc3O[C@H]21	1636038	OYZJMWNTTGTNBX-NTKDMRAZSA-N	390.435	4.893	0	1	GJAF	
Fc1ccc([C@H]2NC(=S)NC3=C2CCOc2c3ccc3ccccc23)cc1	6584127	SKCXHVCDOIFYSQ-LJQANCHMSA-N	376.456	4.692	0	1	GJAF	
COc1cc(Nc2ncnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl	13470110	PRWLJVUZPGQTGF-UHFFFAOYSA-N	380.231	4.706	0	1	GJAF	
CCOC(=O)c1ccccc1NC(=O)NCC1(c2ccccc2)CCCCC1	13833476	SAZHQNYFWKALGB-UHFFFAOYSA-N	380.488	4.887	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCN(C)CC(=O)OC(C)(C)C)CCCC[C@@H]1C=C2	29476552	KTKNETNTEKOJRC-DVECYGJZSA-N	385.548	4.814	0	1	GJAF	
O=C(c1ccc(-c2ccncc2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1	40914072	STIWCUJQAFZHQE-UHFFFAOYSA-N	382.467	4.645	0	1	GJAF	
COc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1OC	40949297	QTEXQXLUTOICEV-UHFFFAOYSA-N	375.468	4.567	0	1	GJAF	
N=C1NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccc(Cl)cc23)S1	66098838	YDPNNACALBZBSF-IDUWFGFVSA-N	385.851	4.621	0	1	GJAF	
O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)CN(Cc2ccccc2)C1=O	100059908	JKRIQNNJCFTRAF-UHFFFAOYSA-N	390.483	4.527	0	1	GJAF	in-vitro
CCC(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1	100636739	BYISMZKADATRID-KDURUIRLSA-N	399.604	4.984	0	1	GJAF	
COc1ccc(OC)c([C@H]2C3=C(O)CCCC3=Nc3nc4ccccc4n32)c1	102749987	VHLQYGPSUCRLHV-NRFANRHFSA-N	375.428	4.725	0	1	GJAF	
O=C(Nc1ccc(=O)[nH]c1)c1cc(C(F)(F)F)ccc1Oc1ccc(F)cc1	221158500	XUGUKAXHZIOGLG-UHFFFAOYSA-N	392.308	4.577	0	1	GJAF	
O=C(O)CCC/C=C\C[C@@H]1[C@H](CSCCOc2ccccc2)[C@H]2CC[C@H]1O2	253639317	ZJAWFUBPEDMNMB-QLGQLBNXSA-N	390.545	4.793	0	1	GJAF	
CC(C)c1cc(-c2nc3nc(Br)c[nH]c-3n2)c(O)c(C(C)C)c1	586897137	YJWORPLZZBHZEL-UHFFFAOYSA-N	375.270	4.686	0	1	GJAF	
CN(C)[C@@H](c1ccc(F)cc1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	587162897	GCLNMGWRWKEJME-HNNXBMFYSA-N	387.764	4.905	0	1	GJAF	
COc1cc2nc(C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c2cc1Cl	587204490	KCMJWESMNYEFMP-HNNXBMFYSA-N	381.904	4.707	0	1	GJAF	
Cc1ccc(C)c2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)nc12	587238628	FKBQDSOHRRZUCX-TUVUNVSASA-N	399.535	4.735	0	1	GJAF	
CC[C@@]1(c2c(C)nn(C)c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341078	IPKVLRBKPUBXNM-GGAORHGYSA-N	394.446	4.546	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(Cl)cccc1Br)[C@@H](C2)C3=O	587415056	ZWCZGLDJCFVZOZ-DYZYQPBXSA-N	379.637	4.600	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(Cl)cc1)(C1CCNCC1)CC2=O	587461350	KBEOSEYQPYYZEC-HSZRJFAPSA-N	399.918	4.858	0	1	GJAF	
C[C@H](C[C@@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3)C(=O)O	587507205	UXBDKUAYFQRMFM-FATZIPQQSA-N	382.431	4.676	0	1	GJAF	
CC(C)(C)OC(=O)N1CCCC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587513623	JVUATCVJRPLMPF-QHCPKHFHSA-N	385.504	4.690	0	1	GJAF	
C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587517469	NVYUGBGIYAJVCS-WNSKOXEYSA-N	385.504	4.546	0	1	GJAF	
COc1c(C)cc(C)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587593269	LBPATZZQLMTGAC-GBXCKJPGSA-N	390.435	4.895	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(Cl)(Cl)Cl)N1	587681015	JVRIELSSSITBOE-UPONEAKYSA-N	375.496	4.708	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3ncccn3)c2)N1	587776594	YEKZAIKTNQRDDU-CWTRNNRKSA-N	398.279	4.669	0	1	GJAF	
CCOCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587812441	ZHMGPADHRSDNQR-BLVKFPJESA-N	394.284	4.585	0	1	GJAF	
COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1S	587847778	YHRDGONGCVMQJQ-XLFHBGCDSA-N	382.298	4.509	0	1	GJAF	
CCOCc1cc([C@@H]2c3ccsc3CCN2Cc2cccn2C)ccc1OC	962398414	NHNXNGUMIAFORA-HSZRJFAPSA-N	396.556	4.779	0	1	GJAF	
CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C(F)(F)F)NC2	1857534026	GITPVZLFZNWVMO-ZDUSSCGKSA-N	397.447	4.560	0	1	GJAF	
Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1C1=CCC(=O)CC1	1857577666	REWTXPVSSIAGIZ-UHFFFAOYSA-N	395.462	4.801	0	1	GJAF	
c1ccc(Cc2cc3c(s2)C[C@@H]2c4cc5c(cc4CCN2C3)OCO5)cc1	1857641892	OEZUXQPIXDFURS-HXUWFJFHSA-N	375.493	4.723	0	1	GJAF	
CC(=O)Nc1ccc(-c2nc3ccccc3n2-c2ccc(NC(C)=O)cc2)cc1	1911576468	UPDKAEQBEWKMDM-UHFFFAOYSA-N	384.439	4.609	0	1	GJAF	
COc1ccc(-c2coc3c(CC=C(C)C)c(OC)c(O)cc3c2=O)cc1OC	2356713376	HFYAXVGQZTYXRG-UHFFFAOYSA-N	396.439	4.700	0	1	GJAF	
CO[C@@H]1C=C(C)[C@@H]2[C@H]3CC(C)=CCC[C@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@@H]1C(C)C	2356795278	LTOVPIACWQZNTG-RPEUOYKBSA-N	376.537	4.685	0	1	GJAF	
CC(C)N(Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1)Cc1nccn1C	12302446	ATLFDMCREQQYDN-UHFFFAOYSA-N	385.515	4.888	0	3	GJAF	
CC(=O)N[C@H](c1cccc(F)c1)c1nc(-c2cc(F)cc(Cl)c2)cs1	61908720	BABFCRZJFKMHGF-QGZVFWFLSA-N	378.831	4.967	0	3	GJAF	
COc1cc(OC)cc(C(=O)Nc2ccc3nc(-c4cccc(F)c4)oc3c2)c1	987018	PTOMRSXVDDAAEF-UHFFFAOYSA-N	392.386	4.903	0	1	GJAF	
O=c1nc(-c2cccc(Cl)c2)c2c([nH]1)/C(=C/c1cccc(Cl)c1)COC2	5974029	SPQVKXWSNDGWKA-VGOFMYFVSA-N	385.250	4.815	0	1	GJAF	
CCOC(=O)[C@@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	13470744	RFDCXOHZVYCSJT-OAQYLSRUSA-N	379.456	4.966	0	1	GJAF	
C[C@H](CN1CC[C@]2(C)c3cccc(O)c3C[C@H]1C2(C)C)OCc1ccccc1	13475623	VCCBCXVFGHTDQN-FMNCTDSISA-N	379.544	4.912	0	1	GJAF	
COc1cc(O)c2c3c1-c1c(O)cccc1[C@@H]1Oc4ccccc4[C@H](CC2=O)[C@@H]31	14617070	ZVFNSNHXUYAPTP-QDKFYKFOSA-N	386.403	4.674	0	1	GJAF	biogenic
CCCNc1c(C(C)=O)ccc(OCc2ccc(C(=O)O)cc2OC)c1CCC	27901711	ONSBDMFPXQZFEH-UHFFFAOYSA-N	399.487	4.949	0	1	GJAF	
Oc1cc(OCCCNCc2ccc(Cl)c(Cl)c2)nc2ccccc12	28347804	DJOSYYHYQSQGLA-UHFFFAOYSA-N	377.271	4.806	0	1	GJAF	
CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)CSc1ccccc1	35190767	IQYLLVMKPROSPM-UHFFFAOYSA-N	399.947	4.941	0	1	GJAF	
COc1ccc(COC[C@H](Cn2cncn2)c2ccc(Cl)cc2Cl)cc1	39061676	JYGCRMQRSPALNB-HNNXBMFYSA-N	392.286	4.594	0	1	GJAF	
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCOc1ccccc1/C=C/C(=O)O)O2	45351561	FFXXDYJVLLGASF-HBRDYDSTSA-N	396.483	4.968	0	1	GJAF	
FC(F)(F)Oc1ccc(Nc2ncnc3nn(C4CCCCC4)cc23)cc1	64528167	DPLINHZLXGDQFX-UHFFFAOYSA-N	377.370	4.974	0	1	GJAF	
C[C@H](CNc1ncnc2c1nc(C1CC1)n2CCc1ccccn1)c1ccccc1	82188883	COASOEZUQYHCMF-QGZVFWFLSA-N	398.514	4.557	0	1	GJAF	
Cc1cccc(-c2c(-c3cc(Cl)ccc3F)cc3n2[C@@H](CCN)CNC3=O)c1	207271805	OLXRFQNMEIIZRZ-INIZCTEOSA-N	397.881	4.556	0	1	GJAF	
COc1cc(O)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1OC	586990795	FINLRDKVIGGHBG-UHFFFAOYSA-N	399.402	4.542	0	1	GJAF	
CCOC(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc2c1	587076768	NHTMNICTRKAPIA-UHFFFAOYSA-N	393.830	4.828	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H](C(=O)C(F)(F)F)CCC3	587103552	JDCJKCMYBUVJQT-OAHLLOKOSA-N	381.353	4.998	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3c(F)c(F)c(S)c(F)c3F)nc2c1	587135125	SXARLAMLWOFHTI-UHFFFAOYSA-N	390.745	4.515	0	1	GJAF	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2nc(Cl)c(Cl)cc2[nH]1	587147283	KEIBZDXSCSXDNN-UHFFFAOYSA-N	380.185	4.610	0	1	GJAF	
COc1cc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2cn1	587159032	LHGLACWEGCFUCT-IBGZPJMESA-N	383.810	4.927	0	1	GJAF	
Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(F)c(C)c3[nH]2)c(O)c1	587239892	AIOKDTHWPRHCKQ-UHFFFAOYSA-N	389.430	4.873	0	1	GJAF	
COc1cccc([C@]2([C@H](C)CN(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587506134	NQODLFUUFYZSDG-CRICUBBOSA-N	393.527	4.632	0	1	GJAF	
CCCc1c(C(=O)O)[nH]c(C)c1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587526309	PHEAXBWLBAVYGH-QHCPKHFHSA-N	381.472	4.733	0	1	GJAF	
Cc1c(Br)cnc2[nH]c(COc3cccc(OCC(C)C)c3)nc12	587565893	MKEAXCNXFAJOGG-UHFFFAOYSA-N	390.281	4.643	0	1	GJAF	
CC(C)(C)[C@@]1(Cc2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587586538	ISSWXUDBVNGJPR-RDPSFJRHSA-N	389.451	4.776	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CC1C[C@H]3CC2C[C@@H](C1)C3	587604005	QMWMXYVDRHOVES-SRHJYBDPSA-N	376.452	4.939	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc2scnc2c1	587619590	TVTFQJIKNLGDLE-NQIIRXRSSA-N	375.405	4.705	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNc3cc(Cl)ccc32)N1	587700762	SSFMBKJSXIJDIG-MGNBDDOMSA-N	395.703	4.835	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nc(Cl)ccc32)N1	587702750	FEWNGWGDDQKZRY-XTZNXHDOSA-N	395.703	4.751	0	1	GJAF	
Cc1ccc(/C=C/[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587773518	ZCHNZPZUSBCONM-MJEIXVTBSA-N	375.285	4.889	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)COc1ccccc1C	587862632	SOSODSYKKKYBNX-UHFFFAOYSA-N	390.361	4.605	0	1	GJAF	
CCCCOc1cccc(C(=O)n2nc(-c3cccc(F)c3)cc2OCC)c1	587870647	OIIUGFQRQWERME-UHFFFAOYSA-N	382.435	4.955	0	1	GJAF	
COc1cccc(-c2cc(O)cc(-c3nc4cc(Br)ncc4[nH]3)c2)c1	587933374	MZPDIQKHLIECFB-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
COc1ccc2c(c1)C1(CCN(c3ccc(F)cc3C)CC1)N(C(C)C)CC2	962093786	PZKOZZPHWNWQOW-UHFFFAOYSA-N	382.523	4.905	0	1	GJAF	
Cc1c(C)c2ccc(OCC3CCN(Cc4ccccc4)CC3)cc2oc1=O	1857571390	MWFBGTXYOJLQIW-UHFFFAOYSA-N	377.484	4.701	0	1	GJAF	
CC(C)Cc1ccc([C@H](C)C(=O)OCCOc2ccc3ccc(=O)oc3c2)cc1	1857573001	KOSHHJSLDGOFFM-KRWDZBQOSA-N	394.467	4.717	0	1	GJAF	
CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3ccccc3s2)cc1F	1857770025	HFOWNJALZRUMJU-ZRDIBKRKSA-N	390.505	4.636	0	1	GJAF	
CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCCOC	4310534	XQFCTWGMOSJTKB-RTBURBONSA-N	398.906	4.646	0	1	GJAF	
Brc1cnn2c(NCc3ccncc3)cc(-c3ccccc3)cc12	28957149	RDNCAVNJJJAMHI-UHFFFAOYSA-N	379.261	4.771	0	1	GJAF	
COc1ccc(Br)c(CC2CCN(CCc3ccccc3)CC2)c1	39351183	WNMOOGVXDCMDCQ-UHFFFAOYSA-N	388.349	4.955	0	1	GJAF	
CNC(=O)c1cc(Oc2ccc(Nc3nc4cc(Cl)ccc4[nH]3)cc2)ccn1	45484959	LNQPWGCCZWAWIG-UHFFFAOYSA-N	393.834	4.507	0	1	GJAF	
COc1ccc(-c2cc(-c3ccc(OCc4ccccc4)cc3O)nc(N)n2)cc1	98084335	OYBAFMLQKXWXEV-UHFFFAOYSA-N	399.450	4.686	0	1	GJAF	
CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1Nc1ccc(Cl)cc1	103277172	ZVLMXSCAOUBFEG-UHFFFAOYSA-N	392.846	4.994	0	1	GJAF	
CC(C)(O)c1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1	139822501	OCDVOMMJEDYVPJ-UHFFFAOYSA-N	396.494	4.523	0	1	GJAF	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCS(=O)(=O)O	169622520	YIWODQVLEDDQSF-HZJYTTRNSA-N	387.586	4.804	0	1	GJAF	
O=C(Nc1cc(Cl)c(O)cc1O)C1(c2ccccc2Br)CCC1	473125852	YNRXCTJHAOWGRW-UHFFFAOYSA-N	396.668	4.574	0	1	GJAF	
COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cc(C(F)(F)F)cnc2[nH]1	587044637	JVCAADRFBTXEQA-UHFFFAOYSA-N	392.164	4.968	0	1	GJAF	
COc1cc(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc(Cl)c1OCC(C)C	587045887	IIRFSCCHWWDMOV-SFHVURJKSA-N	388.855	4.650	0	1	GJAF	
Cc1noc([C@H]2CCc3nc4c(C)ccc5c4c(c3C2)-c2ccccc2C5=O)n1	587097860	TUAPRCCMSABPGQ-AWEZNQCLSA-N	381.435	4.719	0	1	GJAF	
COc1ccc(C(=O)c2ccccc2-c2nc3cccc(OC)c3[nH]2)cc1F	587145350	XEYCXQBPBSHBDT-UHFFFAOYSA-N	376.387	4.617	0	1	GJAF	
COc1cc2nc([C@@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c2cc1OC	587191945	PLXICJFCBKQTND-LJQANCHMSA-N	397.475	4.536	0	1	GJAF	
Cc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(C)n1	587333177	BIAVDZPEHXLRJI-GMAHTHKFSA-N	377.415	4.817	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccccc3[S@@](C)=O)cc1)O2	587407617	AXQWJLBHYUDGQM-LYZGTLIUSA-N	391.492	4.688	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)nc1C)CC2=O	587459671	OSZYTSICIITZSI-INIZCTEOSA-N	376.250	4.517	0	1	GJAF	
O=C1C[C@@H](c2cn3cc(Br)ccc3n2)Oc2c1ccc1c2CCCC1	587499077	QUKGHSICESDCPS-SFHVURJKSA-N	397.272	4.682	0	1	GJAF	
CCN(C)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587570504	IZWZLJYIXLUMBU-OFNKIYASSA-N	375.424	4.551	0	1	GJAF	
C[C@]1(CCc2cccc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587572376	SJWWWYLSSMOQGZ-NZQKXSOJSA-N	378.399	4.884	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCSc1ccccc12	587616741	GJWDRMBNOGBNEJ-KNQAVFIVSA-N	376.433	4.745	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Cl)cc2N)N1	587696043	KMXDEWKFINHZRV-VVVCHXIZSA-N	383.692	4.622	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3ccc(F)cc3[nH]2)N1	587736610	WNRHDSVKQFBNOS-LZVRBXCZSA-N	377.232	4.832	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccccc1SC	587863453	KPPZTCBHMLDWTR-UHFFFAOYSA-N	392.402	4.988	0	1	GJAF	
CC1(C)COC(c2cccc(-n3c(O)cc(-c4cccc(Cl)c4)c3O)c2)=N1	587936401	CSDVOLODXFJWOQ-UHFFFAOYSA-N	382.847	4.764	0	1	GJAF	
CC(C)c1ccc(-c2cc(O)n(-c3n[nH]c(-c4ccccc4F)n3)c2O)cc1	587946226	SGAYAFHEQAAVAM-UHFFFAOYSA-N	378.407	4.603	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](c1ccc(F)cc1)(C(F)(F)F)N(C)[C@@H](C)C2	962615693	AFEQEXIVPNWBCO-BUXKBTBVSA-N	383.385	4.525	0	1	GJAF	
COc1cccc([C@@]2(CC(=O)C(F)(F)Cl)NCCc3c2sc(C)c3C)c1	963010401	NZYHIOXOHLNIGM-GOSISDBHSA-N	399.890	4.554	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@@](CCc3ccccc3)(c3ccccc3)c3cccc1c32	963036662	UPOXXUYCZLCHTQ-FNZWTVRRSA-N	382.507	4.616	0	1	GJAF	
O=C(COc1ccccc1Cl)Nc1cc(-c2ccsc2)ccc1C(=O)O	1857564346	CRNAGDLASOAXHT-UHFFFAOYSA-N	387.844	4.784	0	1	GJAF	
COc1ccccc1CN[C@H](c1nnc(-c2ccccc2)o1)c1ccccc1F	21538396	FRJHNNITNIBFJH-NRFANRHFSA-N	389.430	4.764	0	1	GJAF	
CCCCCC(=O)Nc1ccc2ccn(Cc3ccc(C(=O)O)cc3OC)c2c1	29472859	IMSWRIIDLBPEDI-UHFFFAOYSA-N	394.471	4.915	0	1	GJAF	
COc1ccc(-c2cc(Cl)cc(Cl)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)cc1	29481712	JKFLOFVMHTYRDG-XMAAMQLLSA-N	393.266	4.749	0	1	GJAF	
COc1ccccc1N1CCN(CCCSc2nc3ccccc3s2)CC1	40918920	XGBAGSLZEBECDF-UHFFFAOYSA-N	399.585	4.609	0	1	GJAF	in-vitro
CCn1c2ccccc2c2cc(C=O)nc(-c3cc(OC)c(OC)c(OC)c3)c21	45497272	XAPFCLNUALVZMM-UHFFFAOYSA-N	390.439	4.715	0	1	GJAF	
O[C@@H](CNCc1cccc2ccccc12)Cn1c2c(c3ccccc31)CCCC2	73170069	CZRPNUARHLSJST-NRFANRHFSA-N	384.523	4.824	0	1	GJAF	
CCCCCn1c(-c2cccnc2)nc2c(NCc3ccc(C)cc3)ncnc21	82179197	BXUZRCRDZBGAIW-UHFFFAOYSA-N	386.503	4.999	0	1	GJAF	
Nc1ccc(NC(=O)c2cc(Br)c3ccccc3c2O)c(Cl)c1	169323629	CRLCUGWXEXQRSO-UHFFFAOYSA-N	391.652	4.796	0	1	GJAF	
C1CCC([C@@H]2C[N+]3=C(NC[C@H]3C3CCCCC3)N2CC[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1	169721179	XVHHJJWYEWXZAL-VKZFYUIYSA-O	398.659	4.998	0	1	GJAF	
Fc1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1	586966683	QCMITQQMVNNDDG-UHFFFAOYSA-N	379.464	4.512	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cnc(-c2nc3c(Cl)ncc(Cl)c3[nH]2)s1	587023129	KVYOYBMHLFDNPE-UHFFFAOYSA-N	386.264	4.735	0	1	GJAF	
CC(C)COc1cc2nc(Cc3cc(N)ccc3F)[nH]c2cc1Br	587140636	FEYNYWAIHZEATI-UHFFFAOYSA-N	392.272	4.672	0	1	GJAF	
Cc1ccc(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)nc1	587340828	UJXZNGSZIUWTLV-FYYLOGMGSA-N	377.415	4.595	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@@]1(CCC(=O)O)c1ccccc1)O2	587409870	XAJXMNUIVXFXTO-DNQXCXABSA-N	393.483	4.658	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(-c3ccccc3)nc3ncccn13)CC2=O	587492882	YGBPHRSUUDMOJB-HXUWFJFHSA-N	399.450	4.761	0	1	GJAF	
Nc1ccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1N	587511317	OXIWDHCOOJZYSC-RUZDIDTESA-N	384.479	4.639	0	1	GJAF	
CCC[C@@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607054	GZIOTTISVYQPAD-REWPJTCUSA-N	376.408	4.755	0	1	GJAF	
C[C@]1(c2ccc3ncsc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587616392	CVYMUFFFWJSJSP-DENIHFKCSA-N	389.432	4.879	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Cl)c(N)c2)N1	587692701	LMCIOYGRALMPLU-HUTHGQBESA-N	383.692	4.622	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(C(F)(F)F)s2)N1	587722281	SANAYOFWIISDNO-INWYIAFRSA-N	395.219	4.687	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3cccnc3cc2F)N1	587730389	IPSIEFMRPXZFPA-OVWNDWIMSA-N	389.243	4.899	0	1	GJAF	
CCCn1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C2CC2)n1	587762161	DPPFBUYXSIMIMI-NSPYISDASA-N	392.316	4.696	0	1	GJAF	
Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n(C2CCCC2)n1	587763878	NEFHCNNDEIQIJT-JEOXALJRSA-N	392.316	4.832	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cc[nH]c2)N1	587794899	WGCATOZRSJZEHU-ZUOKHONESA-N	385.280	4.742	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(-c3ccccc3)on2)N1	587795435	OPZNYKVTLXVMLG-WYRIXSBYSA-N	387.252	4.867	0	1	GJAF	
COc1ccc2[nH]cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2c1	587801028	CFIYLJQKDLVNBA-DGIBIBHMSA-N	389.268	4.702	0	1	GJAF	
CSc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587847608	UTGQEGZNULHTNV-XYZCENFISA-N	382.298	4.639	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(C(F)(F)F)cn1	587861331	RVZSXOUZUKKGCL-UHFFFAOYSA-N	387.283	4.981	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cc1ccc(F)cc1F	587861567	UYKRVCJTQQZBNW-UHFFFAOYSA-N	396.315	4.739	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1ccc(Oc3ccccn3)cc1)N(C)[C@H](C)C2	962559243	BPWDJLYNSDAIPI-GYCJOSAFSA-N	390.483	4.857	0	1	GJAF	
C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12NCCc1cccc(-c3ccccc3)c12	962661362	CHAFHOWDPODABV-AVRWGWEMSA-N	392.543	4.972	0	1	GJAF	
COc1ccc2[nH]cc(C(=O)CCN3CCC(Cc4ccccc4)CC3)c2c1	1772605018	BKYOBBXKKZIYBW-UHFFFAOYSA-N	376.500	4.704	0	1	GJAF	
Cc1cc2c(c(O)c1C(=O)O)[C@@H]1[C@H](C(=O)CC(C)C)[C@]3(C)CCC[C@@](C)(O2)[C@@H]13	2356687780	AVPXOZYNMYVDJM-MCMMJTLISA-N	386.488	4.685	0	1	GJAF	
CNc1nc2cnc(Nc3ccccn3)cc2n1-c1cccc(C(F)(F)F)c1	205225800	PVHXTQOVVRGGOY-UHFFFAOYSA-N	384.365	4.620	0	3	GJAF	
COc1ccc(-c2cc(=O)n(Cc3ccccc3)nc2-c2ccc(OC)cc2)cc1	26402781	RVACAWSOYJCCGW-UHFFFAOYSA-N	398.462	4.643	0	1	GJAF	
C[C@]12CC[C@@H]3[C@H](CC4(CC4)C4=CC(=O)CC[C@@]43C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	26493598	JTNMEYPROBSWNA-AXSXXEMGSA-N	380.528	4.840	0	1	GJAF	
O=C1CC[C@]2(c3ccc4ccccc4c3)O[C@H](COc3ccc(Cl)cc3)CN12	27522031	KTRLAKQRPHTBBH-JTHBVZDNSA-N	393.870	4.746	0	1	GJAF	
C[C@](CO)(CCCCOCCC[C@](C)(CO)c1ccccc1)c1ccccc1	28459715	SGKZCVICEDUAGP-JWQCQUIFSA-N	384.560	4.854	0	1	GJAF	
CSc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1	28959768	FBDWMDWIWNPBBU-UHFFFAOYSA-N	386.480	4.861	0	1	GJAF	
COc1ccc(NC(=O)Cc2cs/c(=N\c3ccccc3C(C)C)n2C)cc1	29124648	MJIIPSLUFIIPRT-GYHWCHFESA-N	395.528	4.632	0	1	GJAF	
Cc1ccccc1Nc1ncc(Br)c(Nc2cc(C3CC3)n[nH]2)n1	35878401	HEAKZVHFYFUAMJ-UHFFFAOYSA-N	385.269	4.635	0	1	GJAF	
CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2cc(F)cc(F)c2)n1	45167705	FEGJFJBYAGIVMT-UHFFFAOYSA-N	389.494	4.509	0	1	GJAF	
O[C@@H]1CN2CCCC/C=C\CCC3=C[C@H]4CN5CCCC/C=C\CC[C@@](C2)([C@H]35)[C@H]14	85921280	OMWMVWFWKDXXTO-RHKSSTRCSA-N	396.619	4.547	0	1	GJAF	
O=C(CSc1nccnc1-c1ccccc1Cl)N1CCCc2ccccc21	95562339	FHCBEBKTJAQOSL-UHFFFAOYSA-N	395.915	4.869	0	1	GJAF	
O=C(NC(=O)c1c(F)cccc1F)OCc1ccc(-c2cccc(Cl)c2)o1	103212443	BPAISFMQTPPWJF-UHFFFAOYSA-N	391.757	4.945	0	1	GJAF	
COc1ccc2c(c1)CCC[C@H]2[C@H](C)NC[C@@H](O)c1cccc(C(F)(F)F)c1	169309916	FCDDINLKSATBEN-ONTRVFCTSA-N	393.449	4.846	0	1	GJAF	
O=S(=O)(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4CCOCC4)cc3)cc12	216024218	NBXRMQYBHGXHQP-UHFFFAOYSA-N	391.876	4.629	0	1	GJAF	
COCCN1C(=O)CC[C@H](c2nc3cccc(C)c3[nH]2)[C@H]1c1ccccc1Cl	587062201	FQRMHJCQBWMAGW-HRAATJIYSA-N	397.906	4.618	0	1	GJAF	
Fc1ccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1Br	587075097	CHNVNQXWVGSAFC-ZDUSSCGKSA-N	394.631	4.735	0	1	GJAF	
FC(F)(F)Oc1ccc2c(-c3nc4cc(Br)ccc4[nH]3)n[nH]c2c1	587126446	BEKNNRVTAYETOM-UHFFFAOYSA-N	397.154	4.767	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(-c3ccccc3)nc1C(C)(C)C)O2	587390704	HTCDBXTUNPSLSE-HXUWFJFHSA-N	375.472	4.767	0	1	GJAF	
C[C@@]1(c2cccc3c2NCCC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587597468	UREHDZVHLHUJIL-RDPSFJRHSA-N	387.435	4.627	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1cccc3cccc2c13	587600768	BGCCOYBSRSKNSN-SQJMNOBHSA-N	394.382	4.599	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc([C@@H]2CCCCO2)o1	587617054	OLOAYXHLFMZRMG-GRWTVWFQSA-N	392.407	4.930	0	1	GJAF	
CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(F)c1	587725898	SREMNBKZBBPYPR-XTZNXHDOSA-N	382.248	4.750	0	1	GJAF	
Cc1cc(CC[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C)n1	587767902	BSCDGOKWDATYKV-DYVFJYSZSA-N	377.301	4.808	0	1	GJAF	
CCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587802776	UVSATVFXDOUCQS-JEOXALJRSA-N	394.284	4.619	0	1	GJAF	
CCc1cc(OC)ccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587806745	IUOUHEBYABKDJZ-JEOXALJRSA-N	378.285	4.783	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccnc(Br)c1	587861239	OCTVFSBCPFBPRZ-UHFFFAOYSA-N	398.182	4.724	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(OC(F)(F)F)cc1	587870796	IZQADLRCGQVFHW-UHFFFAOYSA-N	394.324	4.675	0	1	GJAF	
CC1=NC(=S)N[C@@H](c2cc(Cl)ccc2OC(C)C)/C1=C(/O)OC(C)C	621474194	XECIDXUCLCXBCR-SCDSTIRESA-N	382.913	4.712	0	1	GJAF	
CCC(C)(C)[C@]1(c2ccc(Cl)c(F)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962906982	RXTZFVPSQIQHQV-GHTZIAJQSA-N	393.861	4.897	0	1	GJAF	
Fc1ccc2nccc([C@H]3c4ccsc4CCN3Cc3cccnc3)c2c1	962998988	XJQLYYMRSDYGMU-QFIPXVFZSA-N	375.472	4.978	0	1	GJAF	
O=C(OCCOc1ccc(-c2cc(=S)ss2)cc1)c1cccnc1	1772618946	PVNYXHLVNIHWOK-UHFFFAOYSA-N	375.496	4.837	0	1	GJAF	
CC(=O)N[C@H](c1cccc(F)c1)c1nc(-c2cnc3ccccc3c2)cs1	61906378	LAZGQGXHDLZOGM-HXUWFJFHSA-N	377.444	4.723	0	3	GJAF	
CC1=CC[C@]2(CC1)Oc1c(c(O)c(C=O)c(O)c1C(=O)CC(C)C)CC2(C)C	15210003	AHKVSCVAMJQCBQ-HSZRJFAPSA-N	386.488	4.969	0	1	GJAF	biogenic
CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)C3CCCCC3)[C@@H]1C2	26495099	JPDDPXZMEZDCKH-OQLPAHJZSA-N	375.553	4.935	0	1	GJAF	
CCc1c(C)nc(-c2ccc(F)s2)nc1Nc1ccc(CC(=O)O)cc1F	34805629	CXBHAEGCPVKQMW-UHFFFAOYSA-N	389.427	4.725	0	1	GJAF	
CCCCCCOc1cc(Cl)c(C(=O)CCN2CCOCC2)cc1Cl	42988521	XIZIDOXOXSWONQ-UHFFFAOYSA-N	388.335	4.858	0	1	GJAF	
COc1ccc(Oc2c(Cl)cnn(-c3cccc(C(F)(F)F)c3)c2=O)cc1	66128798	NNFDMVPYLMQXPF-UHFFFAOYSA-N	396.752	4.706	0	1	GJAF	
O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2)C1CCCC1	84689932	GOVUNAQRLXQFGG-UHFFFAOYSA-N	383.542	4.799	0	1	GJAF	
COc1cc(/C=C/c2nnc(-c3cc4ccccc4o3)o2)cc(OC)c1OC	96284427	BNXZISZTKXZRRK-CMDGGOBGSA-N	378.384	4.679	0	1	GJAF	
Cc1ccc(-c2ccc(C(=O)Nc3cc(C(=O)NC4CC4)ccc3C)s2)cn1	96927964	ILNRGJOBWHKROC-UHFFFAOYSA-N	391.496	4.571	0	1	GJAF	
O=C(c1cn(CC2CCOCC2)c2ccccc12)C12C[C@@H]3CC(C[C@H](C3)C1)O2	101301660	OMGBHSJGIZWCCX-BBFQFKIHSA-N	379.500	4.598	0	1	GJAF	
COc1ccccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1	220920960	ZDHNGLCAMDHDDN-QGZVFWFLSA-N	377.469	4.512	0	1	GJAF	
COc1cc(C(=O)O[C@@H]2CC=C(C)CCCC(C)(C)[C@@H](O)C=C2C)ccc1O	254134150	VCQQSPUHIVJOLT-CTNGQTDRSA-N	388.504	4.780	0	1	GJAF	
S=C(NCc1ccccc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1	299825636	MYCZDJUJVFHLAU-NRFANRHFSA-N	386.524	4.511	0	1	GJAF	
CC1=C(c2ccc3[nH]c(-c4ccc(-c5ccc(C)o5)cc4)nc3c2)NNC(=O)C1	586905320	KUGKOKDGXKRGOY-UHFFFAOYSA-N	384.439	4.554	0	1	GJAF	
Cc1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1C	587000588	IDIROPSZAURASF-GQCTYLIASA-N	385.261	4.884	0	1	GJAF	
COc1ccc2nc(-c3nc4c(F)cc(Br)cc4[nH]3)sc2c1	587034908	JBRTZPSDZGXSCM-UHFFFAOYSA-N	378.226	4.750	0	1	GJAF	
O=c1c(-c2nc3cc(Cl)cc(F)c3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12	587171838	TUOSQQBTWIRIQE-UHFFFAOYSA-N	389.764	4.950	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1OCCN1CCCC[C@H]1C)O2	587396416	SBEHIGQNOCYUHX-HXOBKFHXSA-N	394.515	4.537	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc3c(-c4ccccc4)nn(C)c3s1)O2	587414654	OCNSFEYBHRCNIO-GOSISDBHSA-N	389.480	4.899	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1c(C(C)C)nn4ccccc14)(C(C)C)[C@@H](C2)C3=O	587436540	QNEJCDNAMPKXPZ-XDHUDOTRSA-N	390.483	4.765	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(/C=C/C(=O)OC(C)(C)C)cc1)[C@@H](C2)C3=O	587437893	BALAXUPCAWZECY-LOVSVLDDSA-N	392.451	4.539	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ncc(Br)cc1C)CC2=O	587458441	IUMJQHKQYJCOHS-IBGZPJMESA-N	390.277	4.691	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1ccc(C)c(C)c1)CC2=O	587470886	OZXLGGLMVPUFFK-QHCPKHFHSA-N	381.472	4.714	0	1	GJAF	
C[C@]1(c2c(F)cc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587554271	CSYDMQJGOSXGCG-WIYYLYMNSA-N	386.325	4.687	0	1	GJAF	
CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(F)c1	587567619	IABDIFCVFKJTDV-KNQAVFIVSA-N	380.371	4.633	0	1	GJAF	
Cc1cccnc1[C@@]1(C(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589608	VXSTWDYSOQHPQX-XXBNENTESA-N	375.424	4.609	0	1	GJAF	
C[C@]1(c2ccc3c(c2)CCCN3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592372	GSRBIIQZIITTOM-ZJSXRUAMSA-N	387.435	4.627	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2occc2Br)N1	587676514	FBHPQFSWSJXVQC-UHLUBPPHSA-N	389.062	4.567	0	1	GJAF	
COCC[C@@]1(c2ccc(F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587728044	COXXFRSVMRXKAT-BLVKFPJESA-N	396.275	4.542	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCNc3ccccc32)N1	587799438	XCONWJJRTUHNDO-BLVKFPJESA-N	375.285	4.572	0	1	GJAF	
CCc1cc2cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cnc2[nH]1	587804070	QYFUUZOYEVPNRT-MLCYQJTMSA-N	388.284	4.651	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(C)(C)Cc3occc32)N1	587831181	HEQDRDATQCPKOO-NSPYISDASA-N	378.285	4.931	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C2=Cc3ccccc3OC2)N1	587833656	HAMODXBUWSUREL-YUNKPMOVSA-N	388.280	4.814	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CC)(c2cc3ccc(O)cc3oc2=O)N1	962950592	RWDQFMAUNTWPSV-IZHWHUGBSA-N	388.467	4.558	0	1	GJAF	
CC(C)CCN1C[C@@H](C)N(C(=O)CCc2cccnc2)[C@@H](C)c2ccccc21	1772590134	SKLATZHLNGJXPX-UXHICEINSA-N	379.548	4.859	0	1	GJAF	
COc1cc(OC)c2c(O)cccc2c1-c1ccc2c(c1OC)[C@H](C)N[C@H](C)C2	2356709220	SWYXAUNAFCABGT-KGLIPLIRSA-N	393.483	4.833	0	1	GJAF	
O=C(NCc1cccc(Cl)c1)[C@H]1Cc2c(-c3ccc(Cl)cc3)ccnc2O1	61926955	ZQUWIICVZIBBJK-LJQANCHMSA-N	399.277	4.675	0	3	GJAF	
Cc1ccc(N2C(=O)N[C@H]3C[C@]2(C)Oc2ccc(Br)cc23)cc1F	2498626	UHPORMLHYQYDQW-YJBOKZPZSA-N	391.240	4.666	0	1	GJAF	
CCCN1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O	13558267	BEEZEJNZAJOLSO-FOWTUZBSSA-N	379.566	4.774	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@H]1C=C(C(C)C)CC[C@]1(C)C2	15209977	GOJIPFWYRKXSJU-FDDCHVKYSA-N	386.488	4.825	0	1	GJAF	biogenic
CC(C)C[C@@H]1C[C@@]2(CC[C@@]3(C(C)C)C[C@H]32)Oc2c(C=O)c(O)c(C=O)c(O)c21	15210021	DRQVGVASTZKOLP-DTKQMDLBSA-N	386.488	4.830	0	1	GJAF	
CC(C)C[C@]1(c2ccccc2)CC(=O)[C@H](SCCc2ccccc2)C(=O)O1	18082377	RYLRESIIFNOTKO-JTHBVZDNSA-N	382.525	4.789	0	1	GJAF	
O=c1[nH]c([C@H]2CCC[C@H](N3CC=C(c4ccccc4)CC3)C2)nc2ccccc12	28954657	FSTPASBRYMQDSX-SFTDATJTSA-N	385.511	4.739	0	1	GJAF	
Nc1ccc(-c2ccc(Oc3cncc4sc(-c5nnn[nH]5)cc34)cc2)cc1	40949378	GIGAGIKYXUSDHJ-UHFFFAOYSA-N	386.440	4.518	0	1	GJAF	
Clc1ccc2c(Cl)c(CNCCCNc3nc4ccccc4[nH]3)[nH]c2c1	45167094	INMZCVSBKBBCRM-UHFFFAOYSA-N	388.302	4.943	0	1	GJAF	
COc1cc(CNC2Cc3ccccc3C2)ccc1Oc1ccc2[nH]cnc2c1	45189216	UNMHJSDGGJONAI-UHFFFAOYSA-N	385.467	4.621	0	1	GJAF	
Cc1ccccc1Oc1ccc(C(F)(F)F)cc1C(=O)Nc1cc[nH]c(=O)c1	143173271	PIQAUSNVLROXMR-UHFFFAOYSA-N	388.345	4.747	0	1	GJAF	
O[C@H](COc1cccc(-c2ccccc2Cl)c1)CN1CCc2ccccc2C1	219733589	NKXJUFOYSNBNKS-NRFANRHFSA-N	393.914	4.805	0	1	GJAF	
O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1ccc(F)cc1	299868420	ZXFDHNOVGDGIGL-UHFFFAOYSA-N	382.479	4.552	0	1	GJAF	
Clc1ccc(-c2nc3ncc(Br)c(Cl)c3[nH]2)nc1Cl	587083936	DHOGUXXDIDXARM-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
COC(=O)Cc1c(-c2ccc(F)cc2)nc2cccc3c2c1-c1ccccc1C3=O	587103192	HGZYUBSMAOGDNM-UHFFFAOYSA-N	397.405	4.968	0	1	GJAF	
Oc1c(Br)ccc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c12	587134805	OVVGDDHWBAVEGT-UHFFFAOYSA-N	393.159	4.543	0	1	GJAF	
Nc1ccccc1-c1ccc(-c2nc3c(Br)ncc(F)c3[nH]2)cc1	587250842	QIOUKWAKPXIJCJ-UHFFFAOYSA-N	383.224	4.776	0	1	GJAF	
COc1ccc(F)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587333593	KUKGNCCYTAXPEE-GMAHTHKFSA-N	396.389	4.953	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)/C(=C/c2ccccc2)Oc2cc(O)ccc21	587406902	FLSZCSBYRDONJP-ZYDFGXJWSA-N	385.419	4.577	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(=O)O)(c1ccc(CC(C)C)cc1)O2	587409880	XFTPJFRORHGYQS-QHCPKHFHSA-N	381.472	4.501	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4cc(C)c(C)cc41)[C@@H](C2)C3=O	587447282	PEJVWPVLAARYHT-HFZDXXHNSA-N	396.442	4.548	0	1	GJAF	
O=C1C[C@@H](c2cccc(OC(F)(F)F)c2O)Oc2c1ccc1c2CCCC1	587502122	CUPYIPJWGXQSDK-KRWDZBQOSA-N	378.346	4.876	0	1	GJAF	
O=C1C[C@H](c2cc(Br)cc(F)c2O)Oc2c1ccc1c2CCCC1	587509831	XBFZZJPBXXEGQL-QGZVFWFLSA-N	391.236	4.879	0	1	GJAF	
CN(C)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Cl)c1	587542348	IRCHZFFYHGBAGC-SIKLNZKXSA-N	395.842	4.815	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCc1ccccc1)C(F)F	587554064	GRBVZJZXMGERIK-XXBNENTESA-N	396.389	4.991	0	1	GJAF	
Oc1ccc(OCc2ccccc2)cc1-c1nc2ccc(Br)nc2[nH]1	587782214	IXQVBNURAJZDDW-UHFFFAOYSA-N	396.244	4.672	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CCOCc2ccccc2)N1	587797016	VABULYOSLHPZRN-DJJJIMSYSA-N	378.285	4.770	0	1	GJAF	
CC[C@]1(c2cccc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587805469	FQSORJLGWBXDFB-CWTRNNRKSA-N	378.285	4.785	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nccc(-c2ccco2)n1	587862604	FEDWETQCIGBEHP-UHFFFAOYSA-N	386.333	4.617	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@H](C[C@H]1CCCCN1Cc1ccccc1)C2	1772605581	PHAIBLWZGRZXCU-VQTJNVASSA-N	379.500	4.504	0	1	GJAF	
CCOC(=O)Nc1cc(NC(c2ccccc2)c2ccccc2)c2[nH]cnc2n1	1699227	VYIJVQXSEXGOBY-UHFFFAOYSA-N	387.443	4.728	0	1	GJAF	
C[C@H](C1=CC=C2[C@@H]3CC[C@@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C)N(C)C=O	5842396	RDMXTBHNRSLEKA-AWOIOYDJSA-N	384.608	4.892	0	1	GJAF	
O=C1O[C@@H](Cn2ccnc2-c2ccccc2)CC1(c1ccccc1)c1ccccc1	13651104	DVCNTINTCBJKON-HSZRJFAPSA-N	394.474	4.852	0	1	GJAF	
C/C(=C\Cc1c(O)cc2c(c1O)COC2=O)CC/C=C(\C)CCC(=O)C(C)C	14588323	YFHHJTQPAROHFS-ANSQBLEFSA-N	386.488	4.989	0	1	GJAF	
Cc1cccc(Cl)c1NC(=O)c1sc(NC(=O)c2ccsc2)nc1C	14952067	VRGFWYBOANKTNN-UHFFFAOYSA-N	391.905	4.979	0	1	GJAF	
COc1cc(OC)c2cc1CCC(=O)C(C)(C)C(=O)CCc1ccc(cc1)O2	15252580	HELGOTLNPCXFQL-UHFFFAOYSA-N	382.456	4.539	0	1	GJAF	biogenic
O=C(/C=C\c1ccccc1Cl)N1CC[C@H](Nc2ccc(F)cc2)[C@@H](F)C1	49047077	YKHOQWSHUIFCJZ-IXDFTOQJSA-N	376.834	4.543	0	1	GJAF	
CCCCCCOc1ccc(-c2nc(C(=O)OC[C@@H]3CCCN3C)co2)cc1	82074993	UMIAZNYPZGMISN-SFHVURJKSA-N	386.492	4.552	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1ccccc1OC	100704379	VRKAOQKIAHDYEY-HNNXBMFYSA-N	383.473	4.517	0	1	GJAF	
O=[S@](Cc1nc2cc(F)cc(F)c2[nH]1)C(c1ccccc1)c1ccccc1	586961831	YGIAIFJGAPPMLD-HHHXNRCGSA-N	382.435	4.879	0	1	GJAF	
CCCn1cnc2cc(-c3nc4cc(Cl)ncc4[nH]3)cc(Br)c21	587004450	SZWPGPHNNJLTGA-UHFFFAOYSA-N	390.672	4.801	0	1	GJAF	
FC(F)(F)c1ccccc1Cc1nc2c(Cl)c(Br)cnc2[nH]1	587097947	LXMOHWDTCXRKMS-UHFFFAOYSA-N	390.590	4.983	0	1	GJAF	
CC(C)[C@@]1(c2ccncc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339742	QWJMESMRNCSNGD-GMAHTHKFSA-N	377.415	4.837	0	1	GJAF	
CC[C@]1(c2c(C)nn(C)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341084	IPKVLRBKPUBXNM-JTHBVZDNSA-N	394.446	4.546	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccccc1OCCN(CC)CC)CC2=O	587466576	AEWVZMGIZJZXLH-QHCPKHFHSA-N	397.515	4.772	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCn1ccnc1)(c1ccc(C)cc1)CC2=O	587469436	FCKWCNBGWGUADI-XMMPIXPASA-N	390.483	4.801	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](C13CC(CC(=O)OC(C)(C)C)(C1)C3)CC2=O	587483796	LTXMQJIXINWNQW-NWLLBJEDSA-N	386.488	4.581	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](C1CCN(Cc3cccs3)CC1)CC2=O	587493760	HTCVVJPDZRZTKN-NRFANRHFSA-N	385.529	4.652	0	1	GJAF	
C[C@@]1(c2ccc(OCCF)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587558907	YDTOEAKROIFPCM-OFNKIYASSA-N	394.398	4.618	0	1	GJAF	
COc1ccc2c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c2c1	587591346	VKMXIMQRBJTHNW-NFBKMPQASA-N	387.391	4.585	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccnc(C(F)F)c2)N1	587717808	MLEDHPWSINJRQW-VVVCHXIZSA-N	385.227	4.719	0	1	GJAF	
CC(C)CO[C@@H]1C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1(C)C	587809821	JQAVHAIKCFRJMJ-PEELUZDISA-N	384.333	4.789	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1	587809893	VQJWFUOZPHRSRV-WYRIXSBYSA-N	394.284	4.537	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@@H]2OCc2ccccc2)N1	587814320	YTNXPNSFTZOFHZ-CAYVGHNUSA-N	390.296	4.697	0	1	GJAF	
COc1ccc(C[C@H](C)c2nc3cc(Br)cc(C)c3[nH]2)cc1OC	587925123	APGKSBVJKSFSEI-LBPRGKRZSA-N	389.293	4.997	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1nccc3ccc(Cl)cc13)N(C)[C@@H](C)C2	962619545	DKNYQEGNTAHDNB-ZSEKCTLFSA-N	382.891	4.871	0	1	GJAF	
C[C@H]1CCCC=CC=C[C@@H](O)C[C@H]2CC=CC=C[C@@H](CC=CC=CC(=O)O1)O2	2356534433	BNWGHWTZLKKYRS-GSPCLOLRSA-N	384.516	4.738	0	1	GJAF	
Cc1cccc(NC(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2Cl)c1	645318	ITDWXXHEWWDSLV-UHFFFAOYSA-N	385.872	4.734	0	3	GJAF	
FC(F)(F)c1cccc(-c2nc3c(NCCc4ccccn4)nccc3[nH]2)c1	82082454	BAOYLACOZYOHOW-UHFFFAOYSA-N	383.377	4.693	0	3	GJAF	
CCOc1ccccc1C(=O)NC1C[C@H]2CCC[C@H](C1)N2Cc1ccc(C)cc1	1377663	JGAWFJYBDNGPCX-FGZHOGPDSA-N	392.543	4.709	0	1	GJAF	
COc1ccc2c(c1)OC[C@H]1c3cc(O)c(OCC4CCCCC4)cc3O[C@H]21	6484838	BZFZBVCGXBWVOR-FDDCHVKYSA-N	382.456	4.970	0	1	GJAF	
Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1	13582671	WBNBKUXDNWEDOY-UHFFFAOYSA-N	382.402	4.736	0	1	GJAF	
COc1ccc(C[C@@H]2c3[nH]c4ccc(C)cc4c3CCN2C)c(Cl)c1OC	26661066	CHJQFMGZGSIDDD-GOSISDBHSA-N	384.907	4.919	0	1	GJAF	
CCN(CC)c1ccc([C@@]2(C)C(=O)Nc3cc(Cl)cc(Cl)c3C2=O)cc1	28978547	PSUUEBWZTJTEDC-HXUWFJFHSA-N	391.298	4.932	0	1	GJAF	
Cc1cc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)ccc1OC(C)C	35996728	HTFJTFNEBQAXGE-UHFFFAOYSA-N	380.444	4.825	0	1	GJAF	
C[C@@H](CNC(=O)c1c[nH]c2ccccc12)c1cccc(C(=O)c2ccccc2)c1	53314841	YFANRWHZJMXANR-KRWDZBQOSA-N	382.463	4.932	0	1	GJAF	
COc1cccc(OC)c1CNCc1coc(-c2ccc(Cl)cc2Cl)n1	72182052	NCUKLURZQZDNBJ-UHFFFAOYSA-N	393.270	4.955	0	1	GJAF	
Cc1ccc(-c2nc3c(NC4CCCCCC4)ncnc3n2C[C@@H]2CCCO2)o1	82190446	KAMXQBVCCZBTGW-KRWDZBQOSA-N	395.507	4.708	0	1	GJAF	
O=C(NCC1CCCCC1)c1cnccc1NC(=O)c1cccc2ccccc12	95598261	OZHPRCLUFBVZOR-UHFFFAOYSA-N	387.483	4.797	0	1	GJAF	
Cc1cccc(-c2ccccc2)c1-c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	586880033	XDAUGCPDYIIZIP-UHFFFAOYSA-N	382.511	4.957	0	1	GJAF	
Oc1cccc(CCCCc2nc3c(Br)cnc(Cl)c3[nH]2)c1	586896229	MGWLORNRXULAFM-UHFFFAOYSA-N	380.673	4.645	0	1	GJAF	
Cc1ccc2c3c(c(CC(=O)O)c(-c4ccc(N)cc4)nc13)-c1ccccc1C2=O	586995843	JJTVUCTWIQIMKI-UHFFFAOYSA-N	394.430	4.631	0	1	GJAF	
Cc1ccnc2[nH]c(-c3cc(Br)cnc3NCc3ccccc3)nc12	586999591	BUGGPIMLDPIXQC-UHFFFAOYSA-N	394.276	4.703	0	1	GJAF	
FC1(F)Oc2cc3nc(-c4csc(-c5ncccc5Cl)n4)[nH]c3cc2O1	587017544	NAKZONMUMGGMHY-UHFFFAOYSA-N	392.774	4.723	0	1	GJAF	
OCCc1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)cc3)nc2c1	587063801	XXWCSHWWJSUFFZ-UHFFFAOYSA-N	378.859	4.997	0	1	GJAF	
COC(=O)c1ccc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c2n1	587123248	CJFUNWMYPNAWDC-RUDMXATFSA-N	379.363	4.527	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Cl)cc1)([C@@H](O)c1ccccc1)O2	587377134	HDDWCOSUTIUDKY-GOTSBHOMSA-N	393.870	4.825	0	1	GJAF	
COc1cc2c3c(c1)O[C@](CCC(=O)O)(c1ccc(C(C)(C)C)cc1)[C@@H](C2)C3=O	587446787	FUTUQNFYMSLGRV-MHECFPHRSA-N	394.467	4.500	0	1	GJAF	
COc1ccc2nc(OC)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2c1	587525816	OIPYSOIXNSNKQR-JOCHJYFZSA-N	389.451	4.837	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)cc2c1OCCC2	587570542	LERYFYMHNZIBBO-XXBNENTESA-N	392.382	4.559	0	1	GJAF	
CC(=O)CC/C=C\CC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587601005	DSPMCUGGSVNFKY-WSKJKXDLSA-N	380.440	4.818	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccn2)(C2CCCC2)N1	587772583	OHOUZMJAEYAQNW-RNODOKPDSA-N	389.312	4.951	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1c(Cl)cncc1Cl	587867974	FRJSCHINCCLIOW-UHFFFAOYSA-N	389.164	4.664	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](C)Oc1cccc(C)c1C	587870471	KKMFPFJMKQQFOG-INIZCTEOSA-N	382.435	4.812	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(Cc3ccc(-c4ccccc4C)cc3)[nH]c2c1	587958948	IKYLFJJFMPQYLY-UHFFFAOYSA-N	390.508	4.923	0	1	GJAF	
Cc1c(F)ccc2c1[C@](c1ccccc1F)([C@H]1CC[C@H](C(=O)O)CC1)NCC2	962093337	PWEMAOWHXHUTLK-SEPYTNNBSA-N	385.454	4.554	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CCCCC(=O)O)(c2ccccc2)N1	962957345	TUWKZOITZZVLQI-HOYKHHGWSA-N	376.500	4.981	0	1	GJAF	
CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C(F)(F)F)NC2	1857534025	GITPVZLFZNWVMO-CYBMUJFWSA-N	397.447	4.560	0	1	GJAF	
Cc1onc(-c2ccccc2F)c1C(=O)NCc1cccc(OC(F)(F)F)c1	775270	ZZZDEIMBKFOSIU-UHFFFAOYSA-N	394.324	4.618	0	1	GJAF	
O=[S@](Cc1[nH]c2ccccc2c1[S@](=O)c1ccccc1)c1ccccc1	6582387	AMRCRTWECQWVMW-UIOOFZCWSA-N	379.506	4.642	0	1	GJAF	
Oc1c(Cl)c(OCC(F)(F)F)nc(C(Cl)(Cl)Cl)c1Cl	26017932	NUIFHZMJBCCFGN-UHFFFAOYSA-N	379.376	4.862	0	1	GJAF	
CCc1noc(CC)c1CCCCCCOc1ccc(OC)cc1C(=O)O	27850960	XKNFCNUVBLYAIO-UHFFFAOYSA-N	375.465	4.688	0	1	GJAF	
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43/C=C\Br)[C@@H]1CC[C@@H]2O	28570598	REWRFXZVVOUSFK-JWRNDFLKSA-N	381.354	4.560	0	1	GJAF	
O=C1NC(=O)c2ccc(Nc3cccc(Cl)c3)cc2/C1=C/Nc1ccccc1	29049812	BMVOSGGNDZABQW-MOSHPQCFSA-N	389.842	4.807	0	1	GJAF	
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](C(=O)O)C(C)C)cn1	34717810	RBRIRIIMEHNOLN-IBGZPJMESA-N	394.471	4.566	0	1	GJAF	
CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Cl)cc1	64447830	IJZDVHFKZZYNNE-QGZVFWFLSA-N	377.669	4.800	0	1	GJAF	
CCCCCc1ccc(-c2cn(-c3ccc(C(=O)NCCC)c(O)c3)nn2)cc1	71330742	PLOXCKXJPKWHMA-UHFFFAOYSA-N	392.503	4.512	0	1	GJAF	
COc1cc(-c2cccc(Cl)c2)ncc1[C@@H]1CCCN1C(=O)c1cncs1	72176931	UEZKLVJCHCGFOJ-KRWDZBQOSA-N	399.903	4.844	0	1	GJAF	
CC1=NC(C)=C(C(=O)OCC(C)C)[C@@H](c2cccnc2)/C1=C(\O)OCC(C)C	100030578	LQRWVOANSAPEBH-ASBZNUFUSA-N	386.492	4.555	0	1	GJAF	
Fc1cccc(-c2ccc([C@H]3[C@H]4CN(Cc5ccccc5F)C[C@@H]3N4)cc2)c1	100106984	QKDMCGVGQFLQPN-UBRQYEGLSA-N	376.450	4.572	0	1	GJAF	
CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(C)C[C@@H]2CN3c2ccccc2)CC1	101086909	TWXXTQVPYDAIBV-VWBWNGLSSA-N	395.635	4.734	0	1	GJAF	
COc1ccc(C2=NO[C@@H](c3c[nH]c4ccccc34)[C@H]2CN2CCCCC2)cc1	103289243	XCRAAJNURQRWLW-URXFXBBRSA-N	389.499	4.754	0	1	GJAF	
FC(F)(F)c1cnc2[nH]c([C@@H]3CCCN3Cc3ccc(Cl)cc3)nc2c1	587074703	VSQIILWYMQVXHJ-HNNXBMFYSA-N	380.801	4.967	0	1	GJAF	
Cc1ccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2n1	587120547	OKSNXQKYHSREGD-UHFFFAOYSA-N	394.360	4.662	0	1	GJAF	
CNC(=O)c1cccc(-c2cccc(Cc3nc4cc(Cl)cc(F)c4[nH]3)c2)c1	587232646	XXOIAXKTVUSZTJ-UHFFFAOYSA-N	393.849	4.973	0	1	GJAF	
Cc1cnc(Cl)nc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331274	PHDRZOCLWNHAKA-UTKZUKDTSA-N	398.821	4.557	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3cc(F)ccc32)[C@@H]1c1ccc(F)cc1	587334194	LSRSKXRIZNZSQN-FYYLOGMGSA-N	378.374	4.871	0	1	GJAF	
C[C@@]1(c2c[nH]c3cccnc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587344452	GTTFSUDBQJQAAV-OFNKIYASSA-N	388.398	4.682	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](CCc1cccc(C(F)(F)F)c1C)[C@@H](C2)C3=O	587422323	SZUVZDHSEREWOQ-NVXWUHKLSA-N	376.374	4.771	0	1	GJAF	
CN(C)/C=C\[C@@]1(c2cc(F)cc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587500768	CVWQYYMKMWNFKV-AXKWSIDASA-N	383.438	4.780	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc(C(F)(F)F)s1	587553557	FTIFISKNPIITNF-CJNGLKHVSA-N	393.342	4.570	0	1	GJAF	
CC(=O)n1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21	587575669	GFBLSOSSBWLHNP-XUZZJYLKSA-N	399.402	4.710	0	1	GJAF	
CCC[C@@H](C)CN1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587583542	SSNBWKJDMMHOHX-DYESRHJHSA-N	395.499	4.625	0	1	GJAF	
Cc1ccc(C(=O)c2c(-c3cccc(F)c3)[nH]c3c(C(=O)O)cccc23)c(O)c1	587637197	DGXZZTRGPZLGIH-UHFFFAOYSA-N	389.382	4.917	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2occc2Br)N1	587675638	ANZZYQCPRZGYET-CPFSXVBKSA-N	389.062	4.567	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)ccc3nccn23)N1	587708150	XXFIXDJKPOVPQI-XXFAHNHDSA-N	394.675	4.513	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)c2)cc1O	587786650	NEPAUDFUKWQZSW-UHFFFAOYSA-N	396.349	4.933	0	1	GJAF	
COCCCc1ccccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587792811	LOEXXWQNBIAOIQ-RBZFPXEDSA-N	392.312	4.791	0	1	GJAF	
CC(=O)C[C@]1(Cc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587812215	JCJPZEQKAJRJRM-ZUOKHONESA-N	390.296	4.540	0	1	GJAF	
Cc1ccc([C@@]2(C3CCCCC3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1C	963529920	ZULFWSUMGCQRKC-WIOPSUGQSA-N	393.527	4.740	0	1	GJAF	
COc1cc(C)cc(OC)c1-c1cccc([C@@H](CC(=O)O)c2nccs2)c1	1772585534	SVFXWROCSTYJJT-MRXNPFEDSA-N	383.469	4.742	0	1	GJAF	
CCOC(=O)N1C=C/C(=C2\c3ccc(Cl)cc3CCc3cc(O)cnc32)CC1	1911582579	SBTYXCRKTVWRLZ-ZHZULCJRSA-N	396.874	4.717	0	1	GJAF	
O[C@H]1CN2CCCC=CCCC[C@@]3(C2)[C@@H]1[C@H]1C=C2CCC=CCCCCN(C1)[C@@H]23	2356574998	WWSJRMSCARPXFL-HEXNFIEUSA-N	396.619	4.547	0	1	GJAF	
CCCC(=O)Oc1c(OC)c(OC)c(OC(=O)CCC)c2cc(Cl)ccc12	29310382	COBYPMHMDJRNBA-UHFFFAOYSA-N	394.851	4.921	0	1	GJAF	
O=C(N1CC[C@H](c2c[nH]c3ncccc23)C1)C1(c2ccc(Cl)cc2)CCC1	43205055	PKUVHSPUWXCLGI-HNNXBMFYSA-N	379.891	4.654	0	1	GJAF	
CC(C)C[C@H](Nc1ccnc(NCC2CCCCC2)n1)C(=O)Nc1ccccc1	45301946	JSPONXYZGBFQQR-FQEVSTJZSA-N	395.551	4.934	0	1	GJAF	
O=C1COc2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)cc2N1	68079086	FAJXGBRGDUGRJY-UHFFFAOYSA-N	393.752	4.542	0	1	GJAF	
CCN(C)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccccc1F	82152842	HKHXTFBOBUXNBY-UHFFFAOYSA-N	398.869	4.640	0	1	GJAF	
O=C(c1cnc(NCC2CC2)nc1-c1ccc(-c2ccccc2)cc1)N1CCCC1	82153663	PDXCGEJVXQTPIB-UHFFFAOYSA-N	398.510	4.869	0	1	GJAF	
Cc1nc(-c2cnc(NCCOc3ccccc3)nc2-c2ccco2)sc1C	82165649	AHWWNIZXRKCJEE-UHFFFAOYSA-N	392.484	4.968	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@@]1(CC2)CC[C@@H]2C[C@H]1C2(C)C	113115175	KGRQMZNGTGLLGV-GJKYVBSNSA-N	386.488	4.659	0	1	GJAF	
COC(=O)c1cc2c([nH]c3ccccc32)c(-c2cn(C(C)=O)c3ccccc23)n1	140283365	VSJVVBZFLQAZHE-UHFFFAOYSA-N	383.407	4.785	0	1	GJAF	
COc1cc(N[C@H](C(=O)c2c[nH]c3ccccc23)c2cccnc2)cc(OC)c1	205173013	STIGMNVHUKWLLK-QFIPXVFZSA-N	387.439	4.616	0	1	GJAF	
CCO[C@@H](C)c1nc(C)c(-c2nc3ccc(Br)c(F)c3[nH]2)s1	587014421	LJBFRADQMWRSPB-QMMMGPOBSA-N	384.274	4.994	0	1	GJAF	
CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2c(Cl)c(Cl)cnc2[nH]1	587201348	KVTHMVGKSCTDTK-UHFFFAOYSA-N	387.311	4.846	0	1	GJAF	
CC(C)[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336214	JSGFKJHXKHJGSO-FYYLOGMGSA-N	377.415	4.837	0	1	GJAF	
C[C@]1(c2cc(N)ccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337038	URNLRLAWPVSHDW-RBBKRZOGSA-N	381.378	4.527	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Cl)cc1N)(c1ccccc1F)O2	587384503	FWLCHPOGQSOLCE-JOCHJYFZSA-N	396.849	4.861	0	1	GJAF	
COC(=O)c1ccc(-c2cccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)cc1	587399799	MKLICWQWXUXQPU-JOCHJYFZSA-N	387.435	4.737	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(C)n(Cc4ccc(F)cc4)c1C)[C@@H](C2)C3=O	587428772	PJTFVXLJKBNJNS-RDPSFJRHSA-N	391.442	4.790	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(Br)c1F)CC2=O	587468577	YGKONQVOSYKBAD-INIZCTEOSA-N	379.225	4.953	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(Br)c1F)CC2=O	587468581	YGKONQVOSYKBAD-MRXNPFEDSA-N	379.225	4.953	0	1	GJAF	
O=C1CC2(CCN(c3ccc(F)cc3F)CC2)Oc2c1ccc1c2CCCC1	587501246	AVZSRMIJGNZOIW-UHFFFAOYSA-N	383.438	4.848	0	1	GJAF	
CC(C)(C)OC(=O)N(C[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)C(C)(C)C	587506152	NRZFNUZHFLKVFJ-MRXNPFEDSA-N	387.520	4.935	0	1	GJAF	
Nc1cccc2c1C(=O)c1ccccc1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587512106	UFDZUUGZHAPVJQ-SANMLTNESA-N	395.458	4.601	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CC[C@H]([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587514117	VMDWYVLXOUZUCC-CBGDNZLLSA-N	399.531	4.983	0	1	GJAF	
CC[C@]1(c2ccc(Cl)c(N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542774	JGWNLCSRAXUXOG-SIKLNZKXSA-N	395.842	4.895	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12Cc1cccc(Cl)c1C2	587552248	PCEIFNRFMOPYNE-UGKGYDQZSA-N	378.811	4.545	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnn(C2CCCCC2)c1	587582366	OUHBSFCAFIFABF-OFNKIYASSA-N	390.439	4.797	0	1	GJAF	
CCC[C@H](CC1(c2nc3ncc[nH]c-3n2)CCCC1)C(=O)OCc1ccccc1	587782406	UAQQOBXKKRCTGS-GOSISDBHSA-N	392.503	4.666	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]([C@@H](C)O)(C2(C)CCCCC2)N1	587827779	QVDINFMJPWOFEQ-VPZZIHKRSA-N	384.333	4.669	0	1	GJAF	
Cc1c(F)ccc2c1[C@@](C)(c1ccc(OC(=O)c3ccccc3)cc1)NCC2	962147324	OTTNRQMQBNJHDP-XMMPIXPASA-N	375.443	4.763	0	1	GJAF	
COC(=O)c1ccc2c(c1)C[C@]1(O2)[C@H](C)CC[C@@H](OC(=O)CC(C)C)C1(C)C	2356610458	KWSVMEHTFOXRLY-ZOUOIUENSA-N	388.504	4.561	0	1	GJAF	
CN(C(=O)CCc1cn(C)c2ccccc12)c1ccc(Oc2cccnc2)cc1	199263288	USUDCYZJNALCFY-UHFFFAOYSA-N	385.467	4.961	0	3	GJAF	
CC(C)CN(CC(C)C)c1ccc2nc(O)c(Cc3ccc(F)cc3)nc2n1	2500151	MYZOGMRWJYXWRP-UHFFFAOYSA-N	382.483	4.579	0	1	GJAF	
CCOc1ccccc1OC[C@@H]1CN(Cc2ccc(Cl)cc2Cl)CCO1	13579658	RJAGGCQGMGXWCT-KRWDZBQOSA-N	396.314	4.672	0	1	GJAF	
CC(C)n1c2c(ccc1=O)[C@@H](NCCc1ccc(Cl)c(Cl)c1)CCC2	13743284	RBNPZZCPXPUOFM-SFHVURJKSA-N	379.331	4.946	0	1	GJAF	
Cc1cc(-c2cc3c(cc2F)c(=O)c2c(O)nsc2n3C2CC2)cc(C)c1O	28571022	FMFZDRXHROLOID-UHFFFAOYSA-N	396.443	4.780	0	1	GJAF	
CC(C)N(CC[C@@]1(c2ccccc2Cl)C(=O)N=CN2CCCC[C@H]21)C(C)C	28754926	NCCQHGGIVKPOFM-UNMCSNQZSA-N	389.971	4.510	0	1	GJAF	
CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@@H](C)[C@@H](O)C[C@H](O)/C=C/C=C/c1ccccc1	32296826	UEOXWGVEBWQAGO-CWOYBQAJSA-N	398.543	4.538	0	1	GJAF	
Cc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cccnc2)cc1	34635763	SFEJXBLYYGGGJF-AREMUKBSSA-N	395.506	4.978	0	1	GJAF	
Oc1nc(C(F)(F)F)nc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc12	35286001	LEPAAQFCJAVEQX-VOTSOKGWSA-N	382.345	4.915	0	1	GJAF	
N[C@H]1CCCN(Cc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)C1	45194870	KLOSAQRSVMWIJF-QFIPXVFZSA-N	382.511	4.820	0	1	GJAF	
COCCN1CCC(c2n[nH]c(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1	49112181	YWQKKXCQKRAICT-UHFFFAOYSA-N	396.922	4.618	0	1	GJAF	
O=C(N[C@H]1CC[C@H]2CN(Cc3ccccc3)C[C@@H]12)C1(c2ccccc2)CCCC1	84669538	YWLPOMABNWHGEJ-QTJGBDASSA-N	388.555	4.525	0	1	GJAF	
C[C@@H]1CC[C@H]2c3c([nH]c4ccccc34)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2C1	169616825	ZTXBFFRIMLSCDV-RTVLOYHOSA-N	384.479	4.975	0	1	GJAF	
COc1ccc(C(=O)[C@@H](OC(=O)c2ccc(F)cc2)c2ccc(OC)cc2)cc1	473113901	HUCVIDYLQOAFLW-QFIPXVFZSA-N	394.398	4.624	0	1	GJAF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(Br)cc(F)c2[nH]1	586962251	CQRLZKREAIBFIH-NSHDSACASA-N	397.273	4.512	0	1	GJAF	
CSCC(C)(C)c1nc2cc(Br)c(Br)cc2[nH]1	586969235	PPXYNQVLEOVWGJ-UHFFFAOYSA-N	378.133	4.729	0	1	GJAF	
COc1ccc(CCc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1O	586992777	UEHGGBUSVYCJIL-UHFFFAOYSA-N	397.430	4.651	0	1	GJAF	
Cc1cc(Br)cc2nc(-c3c(Cl)c(C(F)(F)F)nn3C)[nH]c12	587116476	YMKDLDHWTXPVFX-UHFFFAOYSA-N	393.594	4.707	0	1	GJAF	
Fc1ccc(-c2cnn(Cc3nc4cc(F)cc(C(F)(F)F)c4[nH]3)c2)cc1	587165279	OJVBUCYDGVQFCD-UHFFFAOYSA-N	378.304	4.772	0	1	GJAF	
CC(C)(C)OC(=O)NCc1ccc(-c2nc3cncc(Cl)c3[nH]2)c(C2CC2)n1	587229438	GPSKKPHNFSFHTG-UHFFFAOYSA-N	399.882	4.575	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(OC(F)(F)F)cc1)(C(C)C)O2	587382279	LGMZADBZWKURRZ-IBGZPJMESA-N	379.378	4.993	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccc(OC(F)(F)F)c1)(C1CC1)O2	587384259	ZDAJRGCIPARTCY-IBGZPJMESA-N	377.362	4.747	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(-c3ccccc3)nn3ccccc13)O2	587395099	OKUKWWPDZWUJKZ-DEOSSOPVSA-N	383.451	4.773	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H](c3ccccc3)Oc3ccc(O)cc31)O2	587411880	LIEPPJGLZRXXDC-LADGPHEKSA-N	387.435	4.667	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(C(C)=COc4c(Cl)cc(Cl)cc41)[C@@H](C2)C3=O	587421833	NIRLTYAZDOPVJV-RNODOKPDSA-N	389.234	4.941	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc(C(C)=O)cc(C(C)=O)c1)CC2=O	587488277	ISCPOJUWQDNJNG-HSZRJFAPSA-N	380.440	4.631	0	1	GJAF	
Cn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccc(F)cc2)n1	587508487	PRFFQQCJLBVNQX-OAQYLSRUSA-N	376.431	4.812	0	1	GJAF	
C[C@@]1([C@@]23C[C@@H]4C[C@H]2C[C@@H](C4)C3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587603513	PYFWYVWZMACMRA-CTDMZQOGSA-N	376.452	4.939	0	1	GJAF	
C[C@]1(c2nc3c(s2)CCCC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587620308	XXVMQGHZZAMVPM-GCJKJVERSA-N	393.464	4.605	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCNc3cc(Cl)ccc32)N1	587694538	HCUQQUPAQQJMHO-MGNBDDOMSA-N	395.703	4.835	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3[nH]nc(Cl)c3c2)N1	587705300	MMGDOBKJOUJGDO-ZKANADHPSA-N	394.675	4.742	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OC(F)F)N1	587718114	MVKIMUNMFWGYFL-ABKXIKBNSA-N	386.211	4.813	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]nc2-c2ccccc2)N1	587795809	OQBKXUZJFNZKGU-JEOXALJRSA-N	386.268	4.602	0	1	GJAF	
CCOc1c(OC)cccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587800595	GZJZKTDVCUZRRS-ZMZPIMSZSA-N	394.284	4.619	0	1	GJAF	
Cc1ccc2c(c1C)[C@]1(CCO2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587833172	FSPSZBAXHUMWNO-FKIZINRSSA-N	390.296	4.765	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ncnc2c(C)csc12	587864540	OSNOQQVASPADRI-UHFFFAOYSA-N	390.390	4.880	0	1	GJAF	
COc1ccc(Cc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1OC	587926059	HBPSVYVMCOCLCT-UHFFFAOYSA-N	386.757	4.723	0	1	GJAF	
Cc1cc2c(cc1F)[C@@](C)(c1cccc(OC(=O)c3ccccc3)c1)NCC2	962296837	HKZHKKXIMOAHDB-XMMPIXPASA-N	375.443	4.763	0	1	GJAF	
CCOC(=O)[C@@]1(c2cccc(Cl)c2Cl)NCCc2c1sc(C)c2C	963018064	DQIDLCLBMUHEKM-SFHVURJKSA-N	384.328	4.624	0	1	GJAF	
COc1cc2c(cc1OC)[C@H]([C@H](C)CC(C)C)N(C(=O)c1ccccc1N)CC2	963153742	BZKPMAWYZAZCFM-MWTRTKDXSA-N	396.531	4.708	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963175694	MFYXWVZVUYXDDO-OUTPDUCRSA-N	375.818	4.825	0	1	GJAF	
Cc1nn(Cc2cccc(-c3cc4ccc(Cl)cc4[nH]3)c2)c(C)c1CC(=O)O	1772606207	UIIIKBYMNXOGSG-UHFFFAOYSA-N	393.874	4.977	0	1	GJAF	
Cc1ccc2nc(-c3ccc(F)cc3)c(OCCCOc3cccnc3)n2c1	1772607725	FXSGOZBFANFZEF-UHFFFAOYSA-N	377.419	4.692	0	1	GJAF	
O=C(CCc1cccnc1)Nc1cncc(-c2cc(-c3cccnc3)cs2)c1	1857765601	SNTXZDBHDISUOI-UHFFFAOYSA-N	386.480	4.838	0	1	GJAF	
CC1=C[C@H](CNC(=O)CC(C)(C)C)[C@@H](C(C)C)C[C@H]1CC(=O)NC1CCCC1	2356468855	SKZMNBDUGFDSBL-QKNQBKEWSA-N	390.612	4.842	0	1	GJAF	
O[C@H]1CN2CCCCCCC=CC3=C[C@H]4CN5CCCCC=CCC[C@@](C2)([C@H]14)[C@@H]35	2356529220	YHGBYODXAONAIL-QWDLEPIUSA-N	396.619	4.547	0	1	GJAF	
O=C1CN(C(=O)CCC2CCCC2)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1	2456406	DMVPSIBNMYLWTN-QHCPKHFHSA-N	398.453	4.805	0	1	GJAF	
CCCC[C@H](CC)COC(=O)N(CCS(=O)(=O)O)C[C@@H](CC)CCCC	5822072	SKGWNZVJQSBJEX-ROUUACIJSA-N	393.590	4.746	0	1	GJAF	
CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccc(F)cc34)nc21	5841805	CTZQRKLSJGUVRV-UHFFFAOYSA-N	387.418	4.512	0	1	GJAF	
O=C(O)c1ccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1	14979891	ZJRFBTKSQDZBGP-UHFFFAOYSA-N	378.428	4.811	0	1	GJAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1c1ccccc1C(F)(F)F	19597062	YECRXQZPHHSYTL-PQMNFKMDSA-N	397.393	4.907	0	1	GJAF	
CSc1ccc(Cc2nn3c(Cc4ccc(SC)cc4)nnc3s2)cc1	40981114	JTGQYEWAKFGCCF-UHFFFAOYSA-N	398.582	4.811	0	1	GJAF	
CC[C@@]1(COC(=O)Nc2ccc(F)cc2)OC(=O)Nc2ccc(Cl)cc21	45259189	WNPJVICRCZZELS-SFHVURJKSA-N	378.787	4.895	0	1	GJAF	
CC1(C)Oc2cc(C34C[C@@H]5CC(C[C@@H](C5)C3)O4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21	58563684	XCXAXZOQRSPIMU-JCJFUBQLSA-N	384.516	4.612	0	1	GJAF	
CCCCCNC(=O)[C@H](CCSC)Nc1nc(-c2ccc(F)cc2)cs1	82195347	CLCVYHDUAQWSAN-INIZCTEOSA-N	395.569	4.789	0	1	GJAF	
COc1cc(Nc2cc(F)c(F)cc2C(=O)O)ccc1OCc1ccccc1	84709798	LQCFRNLNQPRBPQ-UHFFFAOYSA-N	385.366	4.994	0	1	GJAF	
Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cnccn3)c1)=N2	101383358	JNFNUQBEVWFFJC-UHFFFAOYSA-N	396.372	4.934	0	1	GJAF	
CC(C)N[C@@H](c1ccc(Cl)cc1)c1ccc(-c2ncnc3[nH]cnc23)cc1	103265716	ULSOWTDYCOZTGW-GOSISDBHSA-N	377.879	4.761	0	1	GJAF	
COc1cccc(F)c1[C@H]1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1	103270538	QFJWRHMGPXIECF-MRXNPFEDSA-N	397.368	4.987	0	1	GJAF	
O=S(=O)(NCC1CC1)c1ccc(NC2CCCCCC2)cc1C(F)(F)F	144707762	XRTKQERZAXKTBR-UHFFFAOYSA-N	390.471	4.528	0	1	GJAF	
Clc1ccc(Sc2oc(C3CCOCC3)nc2C2=CCCNC2)cc1	147104532	KOEGRWLCBDOWOK-UHFFFAOYSA-N	376.909	4.750	0	1	GJAF	
C[C@@]1(c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)CCSC(N)=N1	169686905	IWWGBVXANGOSBF-SFHVURJKSA-N	393.434	4.625	0	1	GJAF	
C[C@H]1CC[C@H](C)N1c1cccc(Nc2cc(-c3ccccc3)nn3ccnc23)n1	207361937	KXOZLOANYHMLGX-IRXDYDNUSA-N	384.487	4.912	0	1	GJAF	
O=S(=O)(c1ccc(Cl)cc1)N1CCCc2cc(-c3cccnc3)ccc21	299827936	QJNAKOWUNZHDIE-UHFFFAOYSA-N	384.888	4.544	0	1	GJAF	
Cc1c(CC(=O)c2ccccc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586990360	BUZAXGYYMQWZFW-UHFFFAOYSA-N	379.415	4.886	0	1	GJAF	
COc1nccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12	587109840	KDXBPROTDIFLNK-UHFFFAOYSA-N	375.272	4.595	0	1	GJAF	
COc1cccc(-c2cc(F)cc(-c3nc4ccc([C@@H](N)N=O)cc4[nH]3)c2)c1	587160241	NTNFTKXTVJQAKL-FQEVSTJZSA-N	376.391	4.768	0	1	GJAF	
O=C(c1ccc(F)cc1)c1ccccc1-c1nc2cc3c(cc2[nH]1)OCCCO3	587164183	XTVQKKCCENEZNE-UHFFFAOYSA-N	388.398	4.761	0	1	GJAF	
Fc1cc2c(c(Cc3nc4ccc(SC(F)(F)F)cc4[nH]3)c1)OCOC2	587171007	HUBKPYLUPFQRBG-UHFFFAOYSA-N	384.354	4.771	0	1	GJAF	
Nc1cccc(C(=O)O)c1-c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1	587250859	TYQRUNUMHVADEH-UHFFFAOYSA-N	386.436	4.787	0	1	GJAF	
O=C(c1cccc(I)c1)c1coc2ccc(Cl)cc12	587279345	RYIVGQMGAMEGQT-UHFFFAOYSA-N	382.584	4.922	0	1	GJAF	
Cc1cccnc1C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337769	MOIPAMXSCXUYCX-FYYLOGMGSA-N	377.415	4.595	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCc3cn4ccccc4n3)cc1)O2	587392970	ABEKQMJQTQKOJI-JOCHJYFZSA-N	399.450	4.510	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCc3c1cnn3-c1ccccc1)CC2=O	587479564	UKJAJGHHAWYNOW-DEOSSOPVSA-N	388.467	4.727	0	1	GJAF	
C[C@@]1(c2ccc(-n3cncn3)cc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587506695	ODFUTGAEHBKEGN-QFIPXVFZSA-N	393.874	4.680	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccn1-c1ccccc1	587580022	WQMHMTOCXOKVDH-ZJSXRUAMSA-N	383.403	4.886	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(O)cc2Cl)N1	587691222	AALMUWZMXCITHJ-HUTHGQBESA-N	384.676	4.745	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3cc(F)ccc3[nH]2)N1	587735791	VHHYMQMEODEIAM-DYBLOJMWSA-N	377.232	4.832	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3cc(F)ccc32)N1	587736715	WTVQOUQAXVUVCC-JEOXALJRSA-N	378.260	4.841	0	1	GJAF	
CCc1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587823579	VEBXMMLNIXAGJZ-WLRWDXFRSA-N	378.285	4.654	0	1	GJAF	
C[C@H]1C[C@H]1c1ncc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)s1	587855290	UJNQOYAAVFNKQF-KUGSPTLQSA-N	381.314	4.792	0	1	GJAF	
COc1cccc(Cc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1	587930043	FZKSGXGMSIJJIR-UHFFFAOYSA-N	385.183	4.944	0	1	GJAF	
CC[C@@H](C)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1	587956581	TUOQTNOWIAUKIW-LLVKDONJSA-N	397.422	4.896	0	1	GJAF	
Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3c(c2)N(C)CCO3)n1	653750431	VBXVTHBNUHNUFO-HXUWFJFHSA-N	386.499	4.770	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CCCCC(=O)O)(c2ccccc2)N1	962957358	TUWKZOITZZVLQI-MHECFPHRSA-N	376.500	4.981	0	1	GJAF	
CCCOc1ccc([C@@H]2[C@H]3C=CC=C[C@@H]3C(=O)N2c2ccc3nc[nH]c3c2)cc1	1772657023	SRGPLNMQUFXDRW-SXWKCWPCSA-N	385.467	4.798	0	1	GJAF	
CC(C)c1ccc(/C=C/c2nc3ccc(F)cc3c(=NCCCN(C)C)[nH]2)cc1	1857598445	GXZNMVQHCWLYCL-MDWZMJQESA-N	392.522	4.848	0	1	GJAF	
CCCC(C)=C[C@H](C)C(=O)[C@H](C)[C@@H]1O[C@H]([C@H](C)C(=O)CC)[C@H](C)[C@@H](O)[C@@H]1C	2356793794	HNQNOHPGHHULEM-WMJHXHRUSA-N	380.569	4.590	0	1	GJAF	
Cc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)CCC1CCCC1)CC(=O)N2	2456489	PCVTVGNKCSWVMD-DEOSSOPVSA-N	376.500	4.836	0	1	GJAF	
CSc1nc2c(c(=O)[nH]1)N=C(c1ccc(Cl)cc1)C[C@@H](c1ccccc1)N2	5503364	ZOMXJYPWOAHKCD-INIZCTEOSA-N	396.903	4.823	0	1	GJAF	
Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(Cc3cccc(O)c3)C2)n1	20449820	XVUPODKZAUUDJV-LJQANCHMSA-N	377.463	4.676	0	1	GJAF	
CC[C@@H](C)CNC(=O)c1[nH]c2cc(C)c(C(=O)O)cc2c1CCc1ccccc1	29127605	VCFUWIYFNKSLFA-OAHLLOKOSA-N	392.499	4.736	0	1	GJAF	
N=C(Cc1ccc2ccccc2c1Cl)N1CCN(Cc2ccccc2)CC1	29410990	CNJNNFDECURACW-UHFFFAOYSA-N	377.919	4.831	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2ccc(F)c(F)c2)cc1	38192593	ZWSYVYDIGZMJAY-MKCPKGKSSA-N	395.449	4.671	0	1	GJAF	
COc1ccc(F)c(-c2c[nH]c(-c3cccc(CN4CCC(F)CC4)c3)n2)c1	66259396	OCAFEKFQVNWWTG-UHFFFAOYSA-N	383.442	4.825	0	1	GJAF	
Cc1ccc(C(=O)Nc2ccon2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1	72106990	IDODQHKWMGAIOD-UHFFFAOYSA-N	387.439	4.666	0	1	GJAF	
C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(NC2CCCC2)nc1-c1ccccc1F	82150386	DPJWUOUAKWHAIH-YWZLYKJASA-N	396.510	4.946	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCCCC(=O)N1Cc1cnc2ccccc2c1	167384067	YXAMZVIQRSGWCA-HXUWFJFHSA-N	390.483	4.896	0	1	GJAF	
O[C@H](CN1[C@H]2CC[C@H]1CC(c1ccccc1)C2)c1cccc(Br)c1	253641050	OPZPEBWJFYVOEI-PCCBWWKXSA-N	386.333	4.893	0	1	GJAF	
Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](CNc2nc(C)c(C)s2)CC1	261138417	MPZRUZLCKNUHAY-KOMQPUFPSA-N	392.956	4.517	0	1	GJAF	
CCCCOc1cc2[nH]c(-c3ccc(CO)cc3)nc2cc1Br	586895377	GDNXQMBDYDDRRG-UHFFFAOYSA-N	375.266	4.664	0	1	GJAF	
Oc1c(-c2ccccc2)cccc1-c1nc2c(F)cnc(Br)c2[nH]1	586896801	QHZKAVMFYNWDIV-UHFFFAOYSA-N	384.208	4.899	0	1	GJAF	
O=C1C[C@@H](c2nc3cc4ccccc4cc3[nH]2)CN1Cc1ccc(F)cc1F	587151227	XOCOCZIQEYTPFE-MRXNPFEDSA-N	377.394	4.510	0	1	GJAF	
COc1ccc(F)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587333588	KUKGNCCYTAXPEE-FYYLOGMGSA-N	396.389	4.953	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCOc3ccccc32)[C@H]1c1ccc(F)cc1	587355149	CLUQEMJAOJYWHF-JTHBVZDNSA-N	376.383	4.568	0	1	GJAF	
Oc1nc(O)c2ccc(-c3ccc(Oc4ccc(F)cc4Cl)cc3)nc2n1	587368240	KXGVBAWCHNLVMG-UHFFFAOYSA-N	383.766	4.688	0	1	GJAF	
COc1c(Br)cc(Cl)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587377087	KVNPZKMAWIEYPY-OAHLLOKOSA-N	396.668	4.708	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccc(C(C)C)cc1)(c1cccnc1)[C@@H](C2)C3=O	587435488	FWHWSWOAXUDFPB-SQJMNOBHSA-N	385.463	4.905	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(CN3CCCC3)c1)CC2=O	587473625	ANNGPFCPVCXYGQ-HSZRJFAPSA-N	395.499	4.656	0	1	GJAF	
O=C1C[C@@](COC(F)(F)F)(c2ccccc2)Oc2c1ccc1c2CCCC1	587510292	ZVZYGORXRNCEMU-HXUWFJFHSA-N	376.374	4.963	0	1	GJAF	
CCOC(=O)[C@H]1CCc2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587524380	NHHUIZFJVDBRJC-PXDATVDWSA-N	390.479	4.552	0	1	GJAF	
CCCOc1cccc(Cc2nc3c(Br)cnc(Cl)c3[nH]2)c1	587568504	MUSGAPJJWHETTG-UHFFFAOYSA-N	380.673	4.753	0	1	GJAF	
C[C@@H]1CCc2c(F)cccc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587573205	YKGYDOXVUAOERT-FCDRKTINSA-N	390.410	4.971	0	1	GJAF	
CC[C@]1([C@H]2CCOC(C)(C)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587615782	HLDXNFCKHWCPDE-FCORRRHLSA-N	382.456	4.708	0	1	GJAF	
Cc1c(-c2ccc(Br)cc2Cl)[nH]c2ccc(S(C)(=O)=O)cc12	587648296	BNMUODHNYSZURS-UHFFFAOYSA-N	398.709	4.963	0	1	GJAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ncc(Cl)cc1F	587656369	YHWFNPCVFRUGKX-UHFFFAOYSA-N	387.748	4.518	0	1	GJAF	
CCCn1c(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)nc2ccccc21	587661515	PXQQEEDSRGDTEY-UHFFFAOYSA-N	398.441	4.952	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C)c3ccc(F)cc23)N1	587735324	TWJKSDOIRFFHRD-GIGQVBGESA-N	391.259	4.843	0	1	GJAF	
CCc1cc2cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cnc2[nH]1	587804066	QYFUUZOYEVPNRT-MGNBDDOMSA-N	388.284	4.651	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2csc(-c3ccco3)n2)N1	587856089	XWDAJOZOOYRZQR-FVMDXXJSSA-N	393.281	4.928	0	1	GJAF	
Cc1cc2cc(NC(=O)c3cc(-c4ccc5c(ccn5C)c4)cnc3N)ccc2[nH]1	618010439	XCIMSAPDKFIKFM-UHFFFAOYSA-N	395.466	4.865	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1cnc(-c3ccccc3F)s1)N(C)[C@@H](C)C2	962629752	PYHPTARUGPCEJG-RNODOKPDSA-N	398.503	4.932	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@@H]([C@@H](c1ccccc1)c1ccc(F)cc1)NCC2	962932564	RKCLPMUEHIMLST-ZEQRLZLVSA-N	388.486	4.546	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)NC21c2ccccc2Sc2ccccc21	963603891	CLJHPUCEYWNLPK-HNNXBMFYSA-N	389.520	4.995	0	1	GJAF	
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(-c2ccccc2)nc2ccc(O)cc12	1772629598	NVMFQSHOCWEUNH-JHTIXPBXSA-N	388.511	4.761	0	1	GJAF	
C[C@H](CCO)CC[C@@]1(C)[C@@H]2CCC=C(COC(=O)CC(=O)O)[C@@]2(C)CC[C@H]1C	2356472255	PGXFZKIQDJVCQY-CIURTSOKSA-N	394.552	4.582	0	1	GJAF	
O=C(C=Cc1ccccc1)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	2356595687	PWPJKKQTSJXUBC-UHFFFAOYSA-N	384.387	4.784	0	1	GJAF	
O[C@]1(C23CC4CC(CC(C4)C2)C3)CSC[C@]1(O)C12CC3CC(CC(C3)C1)C2	5566583	RMQKGNULRWIFRE-BYANHSSPSA-N	388.617	4.628	0	1	GJAF	
CCOc1ccc(Cl)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Cl)cn2)c1F	6411251	GQMFTUBBCVWGHH-CMPLNLGQSA-N	384.238	4.604	0	1	GJAF	
c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3C4)CC2)cc1	13863625	INIMHDIZIDCHML-UHFFFAOYSA-N	384.527	4.762	0	1	GJAF	
CC(=O)O[C@H]1CCCN1[C@@H]1CCCC[C@H]1OCCc1cccc2ccccc12	28653823	UZGCTDVWEPBDBU-SMIHKQSGSA-N	381.516	4.695	0	1	GJAF	
CC(C)Cc1cn(-c2nc(C(=O)O)cs2)c2cc(Br)ccc12	29045605	HQNOTLSNWDHOJY-UHFFFAOYSA-N	379.279	4.746	0	1	GJAF	
Cc1cc(I)ccc1Nc1cc(Cl)ccc1C(=O)O	33987178	LEYZOHZNXYPUBL-UHFFFAOYSA-N	387.604	4.695	0	1	GJAF	
CC(C)=CC[C@H](O)/C(C)=C/[C@H](O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1	40394024	NFXNEAJDYTXPLG-RQGLPDOUSA-N	398.499	4.533	0	1	GJAF	
N[C@H]1CCCN(Cc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)c2)C1	45228204	YZWPUUNTRXVADS-SFHVURJKSA-N	388.540	4.882	0	1	GJAF	
CCOC(=O)c1cc(-c2cccc(OCc3cc(F)ccc3Cl)c2)on1	45290631	LALQZRSJGYADBG-UHFFFAOYSA-N	375.783	4.890	0	1	GJAF	
O=C(CNCc1ccccc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1	45373322	YUNOJWKRNJIPPG-UHFFFAOYSA-N	391.858	4.877	0	1	GJAF	
Cc1cccc2c(CC(=O)Nc3nc4ccc(Cl)cc4s3)cc(=O)oc12	71331193	VWNJENQAXGNDGX-UHFFFAOYSA-N	384.844	4.546	0	1	GJAF	
O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC[C@@H]1COc1c(F)ccc(F)c12	71333333	WKJIHCVSKHHQDA-BLVKFPJESA-N	398.858	4.870	0	1	GJAF	
COCCc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1	167071748	KJJMNVMUDVNVSU-UHFFFAOYSA-N	384.439	4.668	0	1	GJAF	
COc1cncc([C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)c1	169225087	CFUADGMSZIMWFG-GAAPGKSGSA-N	394.559	4.863	0	1	GJAF	
Cc1nc2ccc(F)cc2c(Nc2ccc(N3CCN(C)[C@@H](C)C3)cc2)c1C	169354811	OGGREUDUNWRXNK-HNNXBMFYSA-N	378.495	4.875	0	1	GJAF	
c1ccc(CCNc2cccc(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)cc1	220249925	SOUOCRDJFLDYDD-UHFFFAOYSA-N	397.526	4.747	0	1	GJAF	
C[C@@H](c1c(F)cc2ncccc2c1F)n1cnc2ncc(-c3ccccc3)nc21	222094988	HBFPTPFSHAGLLJ-ZDUSSCGKSA-N	387.393	4.929	0	1	GJAF	
CCCCCc1c2[n+](cc3c4c(ccc13)OCO4)CCc1cc3c(cc1-2)OCO3	299829296	ZSTOGFCFNIZWIL-UHFFFAOYSA-N	390.459	4.541	0	1	GJAF	
C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)CN1CCCC1	299851645	HSWSEIGHZHNNHT-GVKWWOCJSA-N	387.608	4.671	0	1	GJAF	
O=C(Nc1nc(-c2ccccn2)cs1)N1CCC(Cc2ccc(F)cc2)CC1	473152117	KPRMOLIOPCPHSJ-UHFFFAOYSA-N	396.491	4.831	0	1	GJAF	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ccc3nc(C)ccc3c2[nH]1	586974962	ZFWGYRANXQYEDY-FQEVSTJZSA-N	390.512	4.530	0	1	GJAF	
Cc1cc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c2cc1Br	587118064	NFXJUGUJTQRUPO-UHFFFAOYSA-N	399.214	4.775	0	1	GJAF	
CN(CCc1nc2ccccc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21	587193485	BJBBTTTYHGNRRA-UHFFFAOYSA-N	397.478	4.986	0	1	GJAF	
COc1ccc(NC(C)(C)c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1	587201856	XTWLIRVILAZAGV-UHFFFAOYSA-N	387.487	4.750	0	1	GJAF	
CCCCCOc1cc2nc(C3CCC(N)CC3)[nH]c2cc1Br	587256015	AEBGINLMIBZZCR-UHFFFAOYSA-N	380.330	4.879	0	1	GJAF	
CC(C)CCOc1cc2nc(C3CCC(N)CC3)[nH]c2cc1Br	587256317	FWCVTOKGJOXXPJ-UHFFFAOYSA-N	380.330	4.735	0	1	GJAF	
CCc1cccnc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335304	HCEBEKJNXCHSIR-REWPJTCUSA-N	377.415	4.763	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)cc1OC(F)(F)F)CC2=O	587464521	RVHVILUJQAEJMZ-KRWDZBQOSA-N	396.361	4.958	0	1	GJAF	
Cn1ccnc1[C@]1(c2ccccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587505783	LLWIYODSBRIQBL-HSZRJFAPSA-N	392.886	4.861	0	1	GJAF	
C[C@]1(c2cc(N3CCCC3)ccc2N)CC(=O)c2ccc3c(c2O1)CCCC3	587515615	VZQLAOPPBPWNFN-XMMPIXPASA-N	376.500	4.628	0	1	GJAF	
CC[C@]1(c2ccc(OC[C@@H]3CO3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587535855	OSZZOJYETLACNV-NTKDMRAZSA-N	378.468	4.614	0	1	GJAF	
Cc1cc(O)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl	587544788	NYSTVTBWGZDPGP-GHTZIAJQSA-N	382.799	4.763	0	1	GJAF	
Cc1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnn1-c1ccccc1	587581799	MWGPYUSVCASKES-URXFXBBRSA-N	398.418	4.589	0	1	GJAF	
O=C(c1cc2c(Cl)cccc2s1)n1ncc2ccc(Cl)cc2c1=O	587652976	AKCAQLAYHJFSDU-UHFFFAOYSA-N	375.236	4.607	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Cl)ccc2N)N1	587693843	FTKNRCBXBDMQIJ-XLFHBGCDSA-N	383.692	4.622	0	1	GJAF	
COc1ccc(F)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587721465	VXNIHKPHVLYLLT-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
CCOc1ccc(OCC)c(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)c1	587778851	VOIWNCWKUFEJLP-UHFFFAOYSA-N	388.471	4.859	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(C)(C)Oc3ccccc32)N1	587832922	LOHZIWDXTSSBJN-YUNKPMOVSA-N	390.296	4.927	0	1	GJAF	
Nc1c(Br)cccc1-n1c(O)cc(-c2ccccc2Cl)c1O	587935680	PNNZRSKXEJAWBL-UHFFFAOYSA-N	379.641	4.554	0	1	GJAF	
O=C(O)c1cc(O)n(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1O	587940887	LNBFJKHDVODKEB-UHFFFAOYSA-N	391.421	4.854	0	1	GJAF	
O=C(Nc1ccc(Oc2ccccc2)cc1)c1c(O)nnn1CC1CCCCC1	653811115	MRTUZARFXYTWBZ-UHFFFAOYSA-N	392.459	4.609	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@]1(C)c1c(N)sc2c1CCC2	962396980	IKIKHFVJEHGAJT-OAQYLSRUSA-N	383.586	4.541	0	1	GJAF	
C[C@]1(c2cc3ccc(O)cc3oc2=O)NCCc2cc(-c3ccccc3)ccc21	962661598	JWJQHRYDMYZNQV-VWLOTQADSA-N	383.447	4.575	0	1	GJAF	
COc1ccc2nc(NC(=O)Cc3ccc(-c4cccnc4)cc3)sc2c1	1857547450	FMUXSVBYRQPXCU-UHFFFAOYSA-N	375.453	4.548	0	1	GJAF	
COc1ccc(N(C)c2cc(=O)oc3ccccc23)cc1OC(=O)CC(C)(C)C	1857586396	WQKYFRHXMYUFMF-UHFFFAOYSA-N	395.455	4.911	0	1	GJAF	
CC(=O)N(C)c1ccc(Sc2cc([C@]3(C)COC(C)(C)O3)cs2)cc1	599051	GSJZOJAHUUKBBK-IBGZPJMESA-N	377.531	4.880	0	1	GJAF	
COc1ccc(CNc2nc3ccccc3nc2-c2cccs2)cc1OC	1625167	WTBCDJJINDHSQZ-UHFFFAOYSA-N	377.469	4.988	0	1	GJAF	
O=C(O)CCCCCCCCn1nnc(C(c2ccccc2)c2ccccc2)n1	3788365	NQCBLSGKNOFTMV-UHFFFAOYSA-N	392.503	4.669	0	1	GJAF	
CCOc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1[C@H](c1ccccc1)O2	26177135	RQUXQDVRWLHMBG-QFIPXVFZSA-N	395.480	4.606	0	1	GJAF	
c1ccc(COc2ccc(Cn3cnc4c(-c5ccco5)ncnc43)cc2)cc1	28473085	BOYJJUQMKQTGCC-UHFFFAOYSA-N	382.423	4.714	0	1	GJAF	
CCN1C(=O)N(C2CCN(CC3CCCCCCC3)CC2)[C@@H]2CCCC[C@H]21	28766303	HZDNGCVLQFLWCJ-FGZHOGPDSA-N	375.601	4.880	0	1	GJAF	
Cc1cc(N[C@@H](CC(C)C)C(=O)Nc2ccccc2)nc(Nc2ccccc2)n1	45192637	XTJMMKZUNYGGBZ-FQEVSTJZSA-N	389.503	4.994	0	1	GJAF	
Cc1cc(NC(=O)NC2CCCCC2)ccc1N1CC[C@H](N2CCC[C@@H]2C)C1	59260401	VMHFMQVWQIGSIQ-RXVVDRJESA-N	384.568	4.512	0	1	GJAF	
COc1cc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)no2)ccc1O	64415802	CZIGIXUWVXDEGZ-KBXRYBNXSA-N	379.412	4.747	0	1	GJAF	
CCN1C(=O)CN(Cc2ccc(-c3cccc(CC4CCCCC4)n3)cc2)C1=O	72123022	DMTJUSCJVKQCDT-UHFFFAOYSA-N	391.515	4.656	0	1	GJAF	
Cc1ccc(C2=NN(C3=NC(=O)CS3)[C@@H](c3ccc(Cl)cc3)C2)cc1C	95579567	DAQHOGIVJRTPRJ-GOSISDBHSA-N	383.904	4.737	0	1	GJAF	
CC(C)n1c(S)nnc1Sc1nnc(-c2ccccc2)n1-c1ccccc1	103186285	DGBIQSATVYVARH-UHFFFAOYSA-N	394.529	4.547	0	1	GJAF	
Fc1cnc2[nH]c(-c3cc(Br)cnc3NCc3ccccc3)nc2c1	587000780	QLISSHAQFZKZRC-UHFFFAOYSA-N	398.239	4.534	0	1	GJAF	
Cc1c(-c2nc3c(C(F)(F)F)cccc3[nH]2)sc2c1C(=O)N1CCC=C1N2	587028895	BJRSELRSBXMSEC-UHFFFAOYSA-N	390.390	4.731	0	1	GJAF	
Fc1cc2c(c(Cc3nc4cccc(OCc5ccccc5)c4[nH]3)c1)OCOC2	587171315	LXQWAXOCRHCHEL-UHFFFAOYSA-N	390.414	4.738	0	1	GJAF	
CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2c(F)c(F)c(F)c(F)c2[nH]1	587200894	BFOLEJKDHVBDIK-UHFFFAOYSA-N	389.393	4.700	0	1	GJAF	
O=C(N[C@@H](c1ccccc1)c1nc2c(Cl)c(Cl)cnc2[nH]1)c1ccccc1	587222059	XREZSXVDLNDNMV-INIZCTEOSA-N	397.265	4.784	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3cccc(F)c32)[C@H]1c1ccc(F)cc1	587334954	NGQAKAJJODCNOM-GMAHTHKFSA-N	378.374	4.871	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCNc3ccc(F)cc32)[C@H]1c1ccc(F)cc1	587335965	PMGVZIPEVFPOLP-GMAHTHKFSA-N	393.389	4.740	0	1	GJAF	
CC[C@]1(c2cc(F)cc(Br)c2)CC(=O)c2cc(C)cc(N)c2O1	587384465	DVZNEYBUELVNHT-GOSISDBHSA-N	378.241	4.750	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccccc1-c1ccc(C(=O)O)cc1)[C@@H](C2)C3=O	587449903	KBLZYVLANUCJLM-CVDCTZTESA-N	386.403	4.549	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@@H](O)c1ccccc1)CC2=O	587487177	YWHQPNQVTXWRRZ-LOSJGSFVSA-N	388.463	4.939	0	1	GJAF	
C[C@@]1(c2ncc(Br)s2)CC(=O)c2ccc3c(c2O1)CCCC3	587536371	VLLOYPPEBOAKNM-KRWDZBQOSA-N	378.291	4.665	0	1	GJAF	
CCCOc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587594366	HAGUZLHPVVJXKY-NZQKXSOJSA-N	376.408	4.884	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCCF)cc2)N1	587715411	HPCOFANIZYJYAD-BLVKFPJESA-N	396.275	4.734	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OC(F)F)c2)N1	587720570	TVJALNCVVRGWAS-FVMDXXJSSA-N	386.211	4.813	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3ncccn3)c2)N1	587771797	DALZQKWLKOBLFC-HXPMCKFVSA-N	398.279	4.669	0	1	GJAF	
COc1cccc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1O	587787857	ZLFSYFKNGZTCRL-UHFFFAOYSA-N	387.155	4.725	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC(Oc3ccccc3)C2)N1	587809131	HVBQJILFRLOSJU-CMQUCMFRSA-N	376.269	4.559	0	1	GJAF	
CSc1ccc(C(=O)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587845979	PENGPDMCOQKKRZ-BMLIUANNSA-N	394.309	4.768	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CCN(CC)CC	587858507	IEFWFJAIRAMTNM-UHFFFAOYSA-N	384.307	4.628	0	1	GJAF	
O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1c[nH]c2ccccc12	621476458	LDFBFCRVKFOYSL-UHFFFAOYSA-N	385.254	4.972	0	1	GJAF	
COc1ccccc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O	653667422	GOYZFCBIPVDHLA-HNNXBMFYSA-N	389.451	4.755	0	1	GJAF	
CC(C)N(CC[C@H](O)c1ccc(O[C@H]2CCCCO2)cc1)Cc1ccccc1	653847539	RKBCARPFCOJBPO-ZEQRLZLVSA-N	383.532	4.926	0	1	GJAF	
CCc1ccc([C@@]2(c3ncco3)c3cc(OC)ccc3CCN2C(C)C)cc1	962092256	NJGCFWMYCSYRPN-DEOSSOPVSA-N	376.500	4.804	0	1	GJAF	
C[C@H](c1cccc(Cl)c1)[C@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962957779	CNKXESCHGOFQFA-SVAVSCMSSA-N	386.225	4.715	0	1	GJAF	
COc1ccc2c(c1)CCCN2c1nc(C)nc2c(Cc3ccccc3)c[nH]c12	1772589462	PPPAXHZNSMYQFU-UHFFFAOYSA-N	384.483	4.950	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@H](C[C@@H]1CCCCN1Cc1ccccc1)C2	1772605579	PHAIBLWZGRZXCU-PMACEKPBSA-N	379.500	4.504	0	1	GJAF	
COc1cc(N(CC2CC2)c2ccc(Cl)cc2)ccc1C(=O)[C@@H]1C[C@H]1C(=O)O	1772622885	GSWNQVGRAVLHBA-RTBURBONSA-N	399.874	4.800	0	1	GJAF	
CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC(F)F)cc2Cl)nc1	1857643053	XCJPBCQKEBDPDB-PCAWENJQSA-N	396.821	4.709	0	1	GJAF	
Cc1csc(N[C@@H](C)c2nc3cc(Cl)c(Cl)cc3n2CCCO)n1	12490081	NVINZALIPWIODD-JTQLQIEISA-N	385.320	4.664	0	3	GJAF	
COc1cc(-c2nc(N3CCCC[C@H]3C)c3ccccc3n2)cc(OC)c1OC	752852	NIKYXKGZGRHQFM-OAHLLOKOSA-N	393.487	4.701	0	1	GJAF	
O=S(=O)(c1ccccc1)C1(CCCN2CC[C@@H](c3ccccc3)C2)CCC1	28571240	PJRGVOUAMJUVDM-OAQYLSRUSA-N	383.557	4.653	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)c1ccccc1Cn1cc(-c2cccnc2)cn1	28572060	JTSHPPXRGYJGQY-UHFFFAOYSA-N	388.858	4.899	0	1	GJAF	
COC(=O)[C@]1(c2ccc(Cl)cc2)C[C@@H]1CN1CCC(Cc2ccccc2)CC1	28635256	MSLGREMSTUKUEB-QPPBQGQZSA-N	397.946	4.725	0	1	GJAF	
C[C@@H]1[C@H]2Cc3ccc(O)c(Br)c3[C@]1(C)CCN2Cc1ccccc1	36126849	WHEMVNOXXPKYIS-SOIKWTOOSA-N	386.333	4.879	0	1	GJAF	
O=C1NC[C@@H](c2ccccc2)C12CCN(C1(c3cccs3)CCCCC1)CC2	38147581	JXQGGUSEKCZLNZ-FQEVSTJZSA-N	394.584	4.903	0	1	GJAF	
NC(=O)c1c(F)ccc(OCc2nc3cccc(-c4ccccc4)c3s2)c1F	49114554	PCCCLSIDLRAACG-UHFFFAOYSA-N	396.418	4.919	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@]1(C)CC=CC(=O)N1	64415753	PZYIIFFQINTDON-ICFVWKSASA-N	383.576	4.761	0	1	GJAF	
CCCCNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2ccccc2F)n1	82152080	TUHDESUPUCXKJV-HZPDHXFCSA-N	384.499	4.613	0	1	GJAF	
COc1ccc(SC[C@@H](O)COc2ccc(Cc3ccccc3)cc2)cc1	84729908	JVHSNHHDDAJILE-FQEVSTJZSA-N	380.509	4.818	0	1	GJAF	
CCC1(CC)c2c(ccc(OC)c2OC)C[C@@H]2c3cc4c(cc3CCN21)OCO4	95605561	BTZLGXKVLOJMMK-GOSISDBHSA-N	395.499	4.603	0	1	GJAF	
OC[C@H]1Nc2ccc(-c3ccccc3)cc2[C@H]2[C@@H]1CCN2Cc1ccc(F)cc1	95877410	WREHTNPVNDWWAK-NQHRYMMQSA-N	388.486	4.842	0	1	GJAF	
COC(=O)CCCCCCCO[C@@H](Cn1cncn1)c1ccc2ccccc2c1	98085595	GTYUCTSXZGENDZ-QFIPXVFZSA-N	395.503	4.703	0	1	GJAF	
Nc1n[nH]c2cccc(-c3ccc4c(C(=O)Nc5cccnc5)cccc4c3)c12	169350192	KVERPNKQBHWWHW-UHFFFAOYSA-N	379.423	4.613	0	1	GJAF	
COC(=O)C[C@@]1(C)CC[C@]2(O1)C(COC(C)=O)=CC[C@@H]1C(C)(C)CCC[C@]12C	238735825	WQJABVVGZPWTBS-HWHRFOGPSA-N	392.536	4.583	0	1	GJAF	
C[C@@H]1C[C@H]1c1ccc(CN2CCc3[nH]c(=Nc4ccccc4)sc3CC2)o1	473152152	YLAZLYWDRKNILS-CRAIPNDOSA-N	379.529	4.626	0	1	GJAF	
COc1ccc(-c2nc3cc(OC(C)C)c(Br)cc3[nH]2)c(Cl)n1	587088210	VGRNZFFASSAOLV-UHFFFAOYSA-N	396.672	4.837	0	1	GJAF	
COc1ccc2nc([C@@H](C)n3nc(C(F)F)c(Cl)c3C(F)F)[nH]c2c1	587130521	TVESKZKMKPRYDJ-ZCFIWIBFSA-N	376.741	4.906	0	1	GJAF	
O=C(CCc1nc2ccc(SC(F)(F)F)cc2[nH]1)Nc1cccc(F)c1	587161721	BMNCMDYZXKHIOU-UHFFFAOYSA-N	383.370	4.885	0	1	GJAF	
COc1ccccc1Nc1ccccc1-c1nc2cc(C(=O)O)c(F)cc2[nH]1	587240725	IQUFTBQCXKUTGW-UHFFFAOYSA-N	377.375	4.819	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Br)cc1Cl)[C@@H](C2)C3=O	587414052	RISOZCCKPNKTSQ-SJCJKPOMSA-N	379.637	4.600	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Cl)cnc1Br)CC2=O	587458547	KYSSSAHAJCHTEK-OAHLLOKOSA-N	396.668	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc(C)c(Br)cn1)CC2=O	587460060	RDUJHWHVRBSREG-IBGZPJMESA-N	390.277	4.691	0	1	GJAF	
O=C1CC2(CCN(CCc3ccc(F)cc3)CC2)Oc2c1ccc1c2CCCC1	587504207	GRIHOQWTPNGNCP-UHFFFAOYSA-N	393.502	4.747	0	1	GJAF	
C[C@@H](CC(=O)O)[C@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587505772	PYXUZRBWAKJLSH-PSLXWICFSA-N	382.431	4.676	0	1	GJAF	
CC(=O)Oc1cccc2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)nc12	587522422	FHGFBWOQSQRIEF-QFIPXVFZSA-N	387.435	4.745	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2cc(Cl)ncc12	587553756	VSBOTGPVGWCCPM-GHTZIAJQSA-N	392.798	4.625	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCc1cccc(Cl)c1C2	587553846	WHAOTYAFQUJDSK-OFNKIYASSA-N	392.838	4.935	0	1	GJAF	
CCCn1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587576329	IXYGODPMNAWSPD-NZQKXSOJSA-N	377.440	4.923	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(=O)O)cc2Cl)N1	587691965	FKLREMWJIRDHNP-BCTVWOGZSA-N	398.659	4.563	0	1	GJAF	
C[C@H](N=O)[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587741467	NJCZTIFUSQQMEP-SOZUMNATSA-N	377.257	4.521	0	1	GJAF	
CCOc1ccccc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587801119	IRASVRWDANLMOI-BLVKFPJESA-N	378.285	4.785	0	1	GJAF	
CCC1(CC)[C@H](OC)[C@H](C)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587814476	ZRXYCTVDXWLDKV-GTHVPZFQSA-N	384.333	4.789	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1ccccc1F	587865323	UTYUFCHZKNCQBR-UHFFFAOYSA-N	392.352	4.990	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc2cc(Cl)ccc2[nH]1	587871008	NJLSARCCJZFVLA-UHFFFAOYSA-N	383.810	4.911	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc(Br)cc(F)c2[nH]1	587929092	FVNCERUPBJIIBL-KPZWWZAWSA-N	375.241	4.918	0	1	GJAF	
Clc1c(Br)cnc2nc(-c3ccc(OC4CCC4)cc3)[nH]c12	587952111	YEKXIFAOOAFHQL-UHFFFAOYSA-N	378.657	4.972	0	1	GJAF	
Fc1cnc2[nH]cc([C@@H]3c4ccccc4C[C@@H]4CN(c5ccccc5)CCN34)c2c1	962628870	DCPVDPRWSYUWAH-YKSBVNFPSA-N	398.485	4.538	0	1	GJAF	
Cc1ccc(-c2nnn(CCCN3CCC[C@H]3c3ccc(Cl)cc3)n2)cc1	1857565539	CINJREOPSSOYOW-FQEVSTJZSA-N	381.911	4.529	0	1	GJAF	
OC[C@@H]1[C@@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1	13814326	XGFHEISWUSNRKE-NHCUHLMSSA-N	380.850	4.848	0	3	GJAF	aggregator
C/N=c1\[nH]c2cnc(Nc3ccccc3)cc2n1-c1cccc(C(F)(F)F)c1	82081830	ALRJVVUSDYBXIJ-UHFFFAOYSA-N	383.377	4.647	0	3	GJAF	
CCCCC[C@@H](O)CCCCC[C@@H](Cc1cc(O)cc(OC)c1)OC(C)=O	14772381	ZRBHQPSMRLKWPU-CTNGQTDRSA-N	380.525	4.767	0	1	GJAF	biogenic
CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2cccc(F)c2)s1	36176559	QSZAMQNOGNKWBG-ZPMCFJSWSA-N	381.472	4.602	0	1	GJAF	
O=C1O[C@@H](c2ccc(OCc3ccccc3)cc2)C(c2ccc(F)cc2)=C1O	40421759	CXEATRDXIYYXDX-QFIPXVFZSA-N	376.383	4.972	0	1	GJAF	
O=C(COc1ccc2c(=O)cc(-c3ccccc3)oc2c1)Nc1ccc(F)cc1	40865210	VBWBQALIWWGKOH-UHFFFAOYSA-N	389.382	4.617	0	1	GJAF	
COc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@H]2c2ccc(F)cc2)cc1	62224707	HFIXZIZXNSWXRT-QFIPXVFZSA-N	390.414	4.888	0	1	GJAF	
COc1ccc(-c2nc(/C=C3/C(=O)Nc4ccccc43)c3ccccn23)cc1OC	72108171	GKXGLOAIMORPKG-SAPNQHFASA-N	397.434	4.511	0	1	GJAF	
CCn1c(-c2ccccc2)nc(C)c1CC(=O)NCc1cccc(Cl)c1C	72111064	RSNTYYSFRDGYRM-UHFFFAOYSA-N	381.907	4.699	0	1	GJAF	
O=C(Nc1cccc2cccnc12)c1ccc(N2C[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2)cc1	96933114	YMZZEZMOHPNZKY-ZIEJVCCYSA-N	381.479	4.745	0	1	GJAF	
CCCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1ccc(OC)cc1	100703404	YRXAIDIYHJGCLJ-MRXNPFEDSA-N	397.500	4.907	0	1	GJAF	
Cc1ccc(N(C)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O)cc1	116962292	HMSPABUZDCZFBN-UHFFFAOYSA-N	385.467	4.753	0	1	GJAF	
CCC(CC)CN1C[C@@H]2CC[C@H](NC(=O)c3cc(Cl)cc(Cl)c3)[C@H]2C1	299813471	SWJDENREBUOZHO-JVPBZIDWSA-N	383.363	4.870	0	1	GJAF	
Cc1ccc(CSCCc2nc3c(C)c(Br)cnc3[nH]2)cc1	586970981	QWJWGDSHIHMUAJ-UHFFFAOYSA-N	376.323	4.813	0	1	GJAF	
CCOC(=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586990235	WSDQVAXZWYNJAR-UHFFFAOYSA-N	395.414	4.996	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3ccc(OC[C@H]4CO4)cc3)nc3ccc(O)c1c23	586991720	PNQTUFBCGSJNSX-INIZCTEOSA-N	395.414	4.596	0	1	GJAF	
Cc1onc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1COc1ccccc1Cl	587062956	DVFAEXHCMUKZRA-UHFFFAOYSA-N	397.818	4.530	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c2c1	587138028	CFICUWQQQXVZFL-UHFFFAOYSA-N	380.369	4.996	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](CCOc1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O	587419164	JUHRJQATAZWNEG-CJNGLKHVSA-N	379.239	4.587	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OCc4csc(C)n4)cc1)[C@@H](C2)C3=O	587448735	BTPOMKZIUCVUKC-PGRDOPGGSA-N	393.464	4.528	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(C(=O)OCC)cc1Cl)CC2=O	587462646	QDLUESLTKORQJJ-IBGZPJMESA-N	388.847	4.881	0	1	GJAF	
CCOC(=O)[C@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587500093	LRPBSILDGASDMY-JOCHJYFZSA-N	384.859	4.643	0	1	GJAF	
CCN(C)C(=O)Oc1cccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587508384	VLRIABUPZDEGJW-XMMPIXPASA-N	393.483	4.897	0	1	GJAF	
COc1cc(Cl)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587548262	OZXPAOBCXBAVNN-GHTZIAJQSA-N	382.799	4.757	0	1	GJAF	
CCCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C2CC2)n1	587580761	JFEHFDUFJOHSFO-XXBNENTESA-N	390.439	4.579	0	1	GJAF	
O=C(c1[nH]c2ccccc2c1-c1ccccc1)n1ncc2ccc(Cl)cc2c1=O	587653995	GJFRYOMOKXRJGB-UHFFFAOYSA-N	399.837	4.887	0	1	GJAF	
CCCCCCNC(=S)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587660878	IDLYKPCCAUFFKX-UHFFFAOYSA-N	383.492	4.506	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c(F)ccc(F)c2F)N1	587720049	QYLWTKFDWIUVPI-QPFGOUBPSA-N	388.202	4.803	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OC(F)F)cc2)N1	587722499	ZEVZJGWBHADZNP-FVMDXXJSSA-N	386.211	4.813	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(F)ccc3C2)N1	587729829	HVMJDWBMDIIIEY-WLRWDXFRSA-N	378.260	4.646	0	1	GJAF	
Cc1cc(CC[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C)n1	587768007	CDVJGVPFDVAZOJ-ORAYPTAESA-N	377.301	4.808	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cccnc2)N1	587774965	OWSNLBNYCAUWJZ-LHSJRXKWSA-N	397.291	4.809	0	1	GJAF	
COc1cccc2cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)[nH]c12	587805986	UEJOGRIXMFEDIU-OVWNDWIMSA-N	389.268	4.702	0	1	GJAF	
CC(C)CCOc1cc2nc(CC(C)(C)CC(=O)O)[nH]c2cc1Br	587956099	TZHSQXISHDJPDD-UHFFFAOYSA-N	397.313	4.794	0	1	GJAF	
COc1ccc(CC[C@@]2(c3cccc(F)c3)NCCc3c(C)ccnc32)cc1	963069215	CXAUZEQIONUZDH-DEOSSOPVSA-N	376.475	4.560	0	1	GJAF	
CC(C)(C)OC(=O)NCc1cccc([C@@H]2c3c(F)cccc3C[C@H]3CCCN32)c1	963113378	QZEZEADJNDXURA-DENIHFKCSA-N	396.506	4.960	0	1	GJAF	
Oc1ccc(OC(F)(F)F)c([C@@H]2NCCc3c(Cl)cc(Cl)cc32)c1	963126262	WBLNKAKWWVIXMV-OAHLLOKOSA-N	378.177	4.833	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]21CCCC[C@@H]1N1C[C@H](C)C[C@@H](C)C1	963258146	NYKHNVHBRMAAOX-QLQCFAGPSA-N	376.972	4.610	0	1	GJAF	
CC(C)(C)CN(Cc1cccc(CN)c1)C(=O)c1ccc(-c2ccccc2)nc1	1857558363	VDLVUIJBKBXEAZ-UHFFFAOYSA-N	387.527	4.896	0	1	GJAF	
Cc1c(C(=O)Nc2ccc3ccccc3n2)cnn1-c1cccc(Cl)c1F	1857582399	OXQAGETYASBOBS-UHFFFAOYSA-N	380.810	4.774	0	1	GJAF	
CC(C)OC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N	1857620294	VVKKYVHQVIAKFS-UHFFFAOYSA-N	385.361	4.996	0	1	GJAF	
CC(C)CNC(=O)C=C[C@@H]1[C@H](c2ccc3c(c2)OCO3)C=C[C@@H]2CCCC[C@@H]21	2356547028	VXTOCKHOCRYKBS-VMXMFDLUSA-N	381.516	4.820	0	1	GJAF	
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](CC)[C@@H](C)[C@@H]3O	6381603	XOWABSPOTMPCPU-PEELUZDISA-N	384.472	4.770	0	1	GJAF	
Cc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)[C@@H]3C[C@H]3C)sc2c1	13533921	VCCUCEVCZQOZQP-UKRRQHHQSA-N	379.485	4.760	0	1	GJAF	
COc1ccc(C[C@H]2CCCc3c(C=O)nn(-c4ccc(F)cc4)c32)cc1OC	26573991	AZAXVSUNYNVKLK-MRXNPFEDSA-N	394.446	4.504	0	1	GJAF	
Cc1ccccc1CNC(=O)Oc1ccc(C(=O)c2nc3ccccc3o2)cc1	28710819	FJWNMFXGQAOZGW-UHFFFAOYSA-N	386.407	4.656	0	1	GJAF	
O=C(Cn1c(CC(F)(F)F)nc2cc(Cl)c(Cl)cc21)c1cccnc1	28817751	HNIQXPDFOJVRAD-UHFFFAOYSA-N	388.176	4.726	0	1	GJAF	
C[C@H](CO)[C@H]1CC[C@@]2(C)C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@]4(C)C=O)C3=CC[C@]12C	36464247	MVGVXWVKGZLRRK-KGEWIPHDSA-N	386.576	4.680	0	1	GJAF	
COc1ccc(C[C@H]2NCCc3cc(OC)c(OCc4ccccc4)cc32)cc1	38836434	CMIGKYDKJFFFHR-HSZRJFAPSA-N	389.495	4.712	0	1	GJAF	
Cc1nc2ccccc2n1C1C[C@@H]2CC[C@H](C1)N2Cc1nccn1-c1ccccc1	45324117	SFUCMNBDNQPXLU-CBQGHPETSA-N	397.526	4.899	0	1	GJAF	
O=C1Nc2c(Cl)cccc2/C1=C\NCCNc1ccnc2cc(Cl)ccc12	66112800	NLNOVTFVHIHTGV-RVDMUPIBSA-N	399.281	4.536	0	1	GJAF	
COc1cc2c3c(c1OCCC(C)C)-c1cc4c(cc1C[C@H]3N(C)CC2)OCO4	72118161	DMNIJGSUKWUWRB-GOSISDBHSA-N	395.499	4.601	0	1	GJAF	
CC(=O)N(Cc1cccc(OCCF)c1)c1cnccc1Oc1ccccc1	84689968	YASPGFFRIXXENB-UHFFFAOYSA-N	380.419	4.775	0	1	GJAF	
CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OCCc2ccccc2)c1	85629255	IUXIVWAZIOGQEH-OAQYLSRUSA-N	384.516	4.847	0	1	GJAF	biogenic,in-vitro
O=C(O)Cc1cn(Cc2cccc(Cl)c2)c2cc(Br)ccc12	103264223	QAKVLXIZABFZGA-UHFFFAOYSA-N	378.653	4.733	0	1	GJAF	
Cc1cccc2c1N(C(=O)CSc1ncc(C(F)(F)F)cc1F)CCC2	138906227	ZSDNADXRHRESKY-UHFFFAOYSA-N	384.398	4.619	0	1	GJAF	
CCC[C@@H](C)COc1ccc([C@H](CO)NC(=O)[C@@H](CC)c2ccccc2)cc1	145097839	RRSQDEVNSYGSND-LEOXJPRUSA-N	383.532	4.845	0	1	GJAF	
CN(C)[C@H]1C[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn32)C1	261158833	QLOYVQNJVQOGBS-HDICACEKSA-N	399.498	4.578	0	1	GJAF	
Cc1ncc(C2([C@@H](C)NC(=O)c3ccccc3Cl)CCC(F)(F)CC2)cn1	473194455	HQJDURXTKGURPB-CYBMUJFWSA-N	393.865	4.704	0	1	GJAF	
Clc1cccc(-n2nc(-c3nc4nc(Cl)c[nH]c-4n3)cc2-c2ccco2)c1	587068028	GCCWPPOIMMTCLZ-UHFFFAOYSA-N	397.225	4.724	0	1	GJAF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc(Br)ncc2[nH]1	587075584	IZIXIBWXGFIATF-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
C[C@@]1(c2ccnc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587326702	CNSBHSXXKHPEDG-CTNGQTDRSA-N	383.806	4.854	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccnc3cc(Br)ccc13)O2	587370066	BEIKCTBWSRLRFK-GOSISDBHSA-N	383.245	4.594	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3c(OCc4ccccc4)cccc31)O2	587400324	QNOCASDGASHISC-VWLOTQADSA-N	385.463	4.963	0	1	GJAF	
CC[C@@H](C)c1ccc(NC(=O)C[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587432942	NRRBEEBCDGPVQK-PMCQGFSISA-N	393.483	4.744	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(-n4cnc5ccccc54)cc1)[C@@H](C2)C3=O	587433433	XZZMOOWONWXYJJ-DFBJGRDBSA-N	396.446	4.697	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccc(-c4cccc(C(=O)O)c4)c1)[C@@H](C2)C3=O	587448267	BWCJZVAOFBMFIG-CVDCTZTESA-N	386.403	4.549	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCCN3CCCC3)cc1)CC2=O	587474442	HARZEABDVBWTSY-HSZRJFAPSA-N	395.499	4.526	0	1	GJAF	
C[C@@]1(CC(=O)NC2CCCCCCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587513181	QMVYVCXEONCLEF-DEOSSOPVSA-N	383.532	4.909	0	1	GJAF	
C[C@@H](OC(=O)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3)c1ccccc1	587522960	MDSMLIAJBVRMCC-GYCJOSAFSA-N	378.468	4.984	0	1	GJAF	
COC(=O)[C@]1(C)CCc2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587524261	LBZTZWOLODVOLI-LOSJGSFVSA-N	390.479	4.552	0	1	GJAF	
Cc1ccc2c(c1)c([C@@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)cn2C	587580840	ZODVQDWBAZZCBC-QPPBQGQZSA-N	385.419	4.895	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cc(F)cc(F)c32)N1	587737556	GBONBQIWNLQVNT-DYBLOJMWSA-N	382.223	4.590	0	1	GJAF	
CCOc1ccc(C)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587801685	MZQPGKLYQZZSLS-CWTRNNRKSA-N	378.285	4.919	0	1	GJAF	
CCc1ccc(OC)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587806169	INJVEDGMPLLOOW-JEOXALJRSA-N	378.285	4.783	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(C(C)(C)C)s2)N1	587853777	NVQCRKCFPYHFDM-PSLIRLAXSA-N	383.330	4.966	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3cnccc3s2)N1	587858665	STGZJWSZQMAJCT-VVVCHXIZSA-N	377.282	4.822	0	1	GJAF	
COC(=O)[C@H]1CCCc2ccccc2[C@]12NCCc1cccc(-c3ccccc3)c12	962661785	DMBITRDVTNPJPM-SQHAQQRYSA-N	397.518	4.868	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(CC(=O)c1ccccn1)C(F)(F)F	963226907	IMKJPOMMDXXIPK-FOIQADDNSA-N	376.422	4.769	0	1	GJAF	
C[C@@H](NC(=O)/C=C/c1ccccc1)C1CCC(c2cccc(F)c2)(N(C)C)CC1	1772578693	GBEAGIOBMHYMLG-KDGGLIIQSA-N	394.534	4.991	0	1	GJAF	
COc1cc2cc(C(=O)c3ccc4c(c3OC)C=CC(C)(C)O4)oc2cc1OC	1772578728	KITMJOBDZCROMO-UHFFFAOYSA-N	394.423	4.874	0	1	GJAF	
O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2n1CC1CCOCC1	1772579643	RLPDEXFJTMGQKE-UHFFFAOYSA-N	392.543	4.767	0	1	GJAF	
COc1cc(N(CC2CC2)c2ccc(C)c(C)c2)ccc1C(=O)[C@@H]1C[C@H]1C(=O)O	1772643801	HYAQXBPDSJIQND-NHCUHLMSSA-N	393.483	4.764	0	1	GJAF	
CC(=O)N[C@H](C)c1nc(-c2ccc(Oc3ccc(OC(C)C)cc3)cc2)no1	1772645545	OTIYFWUUDMWCPD-CQSZACIVSA-N	381.432	4.513	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OC(C)C)cc3[C@@H](F)C2)cc1	1772657458	UQFMSFPILZOANO-HJPURHCSSA-N	384.495	4.697	0	1	GJAF	
Fc1ccc([C@H](Cn2cncn2)OCc2ccc(Cl)cc2Cl)c(F)c1	1857774161	ISYMBQODAHAELR-KRWDZBQOSA-N	384.213	4.821	0	1	GJAF	
CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@H]([C@@H](C)N(C)C(C)=O)[C@@]4(C)CC[C@@H]32)C1	2356426718	HKNCSOHIKKTKEH-WPNDMMSDSA-N	384.608	4.940	0	1	GJAF	
CCOc1cccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCC(C)C)c1	773869	SBVPOHJMZTUDAL-UHFFFAOYSA-N	382.435	4.932	0	1	GJAF	
Cc1ccc([C@@H]2[C@@H]3C(=NCCN=C3c3ccccc3)C(=O)N2c2ccccc2)cc1	4547438	KZCOHOYWSZQKDL-WIOPSUGQSA-N	393.490	4.643	0	1	GJAF	
CN(C(=O)c1cnc(Cl)nc1C(F)(F)F)c1cc(Cl)cc(Cl)c1	13555187	JWEDZQKRKLRVCT-UHFFFAOYSA-N	384.572	4.732	0	1	GJAF	
CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(OC)cccn12	13801049	CSAJEBWHGOFYER-UHFFFAOYSA-N	399.922	4.854	0	1	GJAF	
CCCCCc1ccc(S(=O)(=O)NCCCc2c[nH]c3ccccc23)cc1	14978346	IWUZBEMTCWTZBF-UHFFFAOYSA-N	384.545	4.812	0	1	GJAF	
Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1-n1cnnn1	29335252	UMRMYBUXXLPQPE-UHFFFAOYSA-N	381.414	4.992	0	1	GJAF	
COc1ccc(C(=O)N2c3ccccc3[S@@](=O)c3ccc(Cl)cc32)cc1	72109971	RUEPBBKANZKEIF-SANMLTNESA-N	383.856	4.807	0	1	GJAF	
Cc1ccc(CNc2ncnc3c2nc(C(C)C)n3CCc2ccccn2)cc1	82179352	CCDOAERZCJESNY-UHFFFAOYSA-N	386.503	4.508	0	1	GJAF	
Cc1oc(-c2ccccc2)nc1CCNc1ccc(OC(C)(C)C(=O)O)cc1	95561274	FLOQPBOLRFMODQ-UHFFFAOYSA-N	380.444	4.547	0	1	GJAF	
C[C@H]1[C@@H]2Cc3cc(Br)c(O)cc3[C@]1(C)CCN2Cc1ccccc1	100719948	NSACQIZSURMXBW-ONTRVFCTSA-N	386.333	4.879	0	1	GJAF	
O=C1CSC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc3ccccc23)=N1	169336252	UZTIDIWVXCTNLX-FQEVSTJZSA-N	389.455	4.759	0	1	GJAF	
Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccccc2)cc1	169339865	MNOAZMGWQVGOGZ-UHFFFAOYSA-N	378.859	4.831	0	1	GJAF	
NCCCCN(Cc1cc2c(cn1)[nH]c1ccccc12)[C@@H]1CCCc2cccnc21	200689433	KFAHIZIXUPRPBG-XMMPIXPASA-N	399.542	4.730	0	1	GJAF	
O=C(O)c1c[nH]c2cc(F)c(-c3ccc(OCC[C@H]4CCOC4)cc3)c(F)c12	218000975	ZZNMWNXJMKTANA-GFCCVEGCSA-N	387.382	4.617	0	1	GJAF	
N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)ccn2)CC1	261096906	FNFKHXDBFOHAGE-MXVIHJGJSA-N	391.494	4.577	0	1	GJAF	
CC[C@H](C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3	473121812	GZUJZPFSOCBKTR-KSSFIOAISA-N	397.515	4.642	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(C)cc(C)c3[nH]2)cc1	586948850	PHGANZINGKATCR-UHFFFAOYSA-N	391.496	4.956	0	1	GJAF	
Fc1c(Cl)cc2nc(-c3ccnc(Cl)c3Br)[nH]c2c1F	586979411	LZIXJRKMQRWKAW-UHFFFAOYSA-N	378.991	4.972	0	1	GJAF	
CCc1ccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1	587003675	MXGNSOVBZIPHNZ-GFCCVEGCSA-N	385.261	4.523	0	1	GJAF	
Clc1cc2nc(-c3cccn4c(Br)cnc34)[nH]c2cc1Cl	587007790	RRAZECQSRJRGLM-UHFFFAOYSA-N	382.048	4.947	0	1	GJAF	
Clc1cncc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc12	587081291	MPTPNLISMVMZHC-UHFFFAOYSA-N	381.226	4.641	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1	587240996	UQYXOGLYRHKBAX-UHFFFAOYSA-N	394.353	4.696	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Cl)cc1OC(F)(F)F)[C@@H](C2)C3=O	587421917	MNJMUKWEMGWHSH-SJCJKPOMSA-N	384.737	4.736	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1cccnc1)(c1cc4ccccc4o1)[C@@H](C2)C3=O	587436785	TYTFDTKUZYYWCB-MHECFPHRSA-N	383.403	4.528	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCC(F)F)cc1	587554106	HFMMYCGQEQNBKH-DENIHFKCSA-N	398.361	4.739	0	1	GJAF	
Cc1ncc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1-c1ccccc1	587579317	UODMSBJMMPWLGZ-ZJSXRUAMSA-N	398.418	4.589	0	1	GJAF	
CC1(C)Cc2cccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2O1	587614517	CBCRAFCCFPFNPR-CVDCTZTESA-N	388.419	4.809	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(Cl)ccc32)N1	587703285	XRJXTCFIHIQRKF-YPMLDQLKSA-N	380.688	4.966	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2coc(-c3ccccc3)n2)N1	587774963	ORKHNOGRBHVFQK-VOJFVSQTSA-N	387.252	4.867	0	1	GJAF	
C[C@@H]1CCc2nc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)sc2C1	587855416	GBPJLWRPFOKGBA-YHTYYEMMSA-N	395.341	4.793	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c(N)sc3c2CCC3)N1	587856731	XPAQPCIWVCFDLD-LZVRBXCZSA-N	395.341	4.518	0	1	GJAF	
COc1ccc([C@@H]2NCCc3ccc(F)c(C)c32)cc1OCc1csc(C)n1	962298544	MRMJJZVJDLIOQD-QFIPXVFZSA-N	398.503	4.722	0	1	GJAF	
CCOC(=O)CCC[C@@]1(c2cccc(F)c2)c2ccc(F)cc2C[C@H]2CCCN21	963097681	HGNOBZBTYKWCMO-ZJSXRUAMSA-N	399.481	4.962	0	1	GJAF	
CC1(C)CCCC[C@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12	963179485	LUSNVTUTWJLJGZ-YVEFUNNKSA-N	375.818	4.753	0	1	GJAF	
Clc1ccc2c(c1)CCN[C@H]2c1ccccc1OCCCN1CCCCC1	963390903	OILUYLMPUGUUMS-HSZRJFAPSA-N	384.951	4.830	0	1	GJAF	
C[C@@H](NC(=O)Nc1cc2[nH]nc(NC3CCCCC3)c2cn1)c1ccccc1	1772615845	MWZWZYUSGISUGZ-CQSZACIVSA-N	378.480	4.585	0	1	GJAF	
Cc1noc(C)c1-c1ccc2ncc3nnn([C@@H](C)c4ccc(F)cc4)c3c2c1	1772625502	SXVZDCHOUFELTJ-ZDUSSCGKSA-N	387.418	5.000	0	1	GJAF	
O=C(O)C[C@@](O)(CCCCCCCCc1ccc(Cl)cc1Cl)C(=O)O	13758156	DWDZPBYZECADBQ-SFHVURJKSA-N	391.291	4.557	0	1	GJAF	
CC(C)C[C@H]1C[C@@]2(CC[C@@]3(C(C)C)C[C@H]32)Oc2c(C=O)c(O)c(C=O)c(O)c21	15210023	DRQVGVASTZKOLP-LLQVLPNTSA-N	386.488	4.830	0	1	GJAF	biogenic,in-vitro
O=C(c1ccc2[nH]ccc2c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1	21289745	YYMZSGIXLQPFAC-UHFFFAOYSA-N	393.490	4.696	0	1	GJAF	in-vivo
Clc1ccc([C@H]2CO[C@@](Cn3ccnc3)(c3ccccc3Cl)O2)cc1	28766795	DLZJKMXJMXKFKW-RTBURBONSA-N	375.255	4.831	0	1	GJAF	
CC(C)CN1C(=O)CS[C@@H]1c1ccncc1-c1ccc(Br)cc1	28819648	AAVFOEZVLSCOIZ-GOSISDBHSA-N	391.334	4.741	0	1	GJAF	
Cc1ccc(-n2c(-c3ncccc3Cl)nc(CN[C@H]3CC[C@@H](F)C3)c2C)cn1	43025420	SQTWRPBDKFGKKA-CVEARBPZSA-N	399.901	4.580	0	1	GJAF	
COc1ccc([C@H]2O[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H](C)[C@H]2C)cc1OC	86043453	AGYZMBXYRZJNNA-NJEWNWGJSA-N	388.460	4.511	0	1	GJAF	in-man
CC(C)c1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)c1	95591822	FLGQCNMOCNDXHW-UHFFFAOYSA-N	388.431	4.913	0	1	GJAF	
COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4cccnc4)n[nH]c3c1)C(=O)N2	96273700	ZGEQGZFSJZJWAR-JNJFRLMHSA-N	394.434	4.630	0	1	GJAF	
O=C(NCc1ccncc1)C12C[C@H]3C[C@H](C1)CC(c1ccc(Cl)cc1)(C3)C2	101547993	CAOTVXGYTWCKQE-FFACFXHASA-N	380.919	4.889	0	1	GJAF	
NC(=O)c1ccc2nc(-c3ccc(Oc4ccc(F)c(Cl)c4)cc3)[nH]c2c1	135883863	TXGLUOQCFZQLHG-UHFFFAOYSA-N	381.794	4.914	0	1	GJAF	
COc1ccc(OC(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@@H]2N3C)cc1	169316480	UHKQIPANFISESU-CZGNIMDHSA-N	385.891	4.521	0	1	GJAF	
CCOC(=O)[C@@H]1CC[C@@H](C)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586993563	YBPSTKLRXWSVLQ-IUODEOHRSA-N	387.435	4.696	0	1	GJAF	
CCCOc1cc2nc([C@H](O)c3ccccc3Cl)[nH]c2cc1Br	587059088	MBXYYTPRDCFXHU-MRXNPFEDSA-N	395.684	4.849	0	1	GJAF	
COC(=O)c1cc2nc(-c3cccn3-c3ccc(Cl)cc3C)[nH]c2cc1OC	587065905	DMWXKAXQHAQQIM-UHFFFAOYSA-N	395.846	4.778	0	1	GJAF	
FC(F)COc1cccc(-c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)n1	587123440	JRMPSAFPKOJEPO-UHFFFAOYSA-N	377.700	4.941	0	1	GJAF	
COc1ccc(C(=O)c2ccccc2-c2nc3ccc(F)c(F)c3[nH]2)cc1F	587145254	VHATZYZKJULZIA-UHFFFAOYSA-N	382.341	4.887	0	1	GJAF	
CNc1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587334969	IUWXRXUOOXBZAA-FYYLOGMGSA-N	377.415	4.847	0	1	GJAF	
C[C@]1(c2c[nH]c3cccnc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587344450	GTTFSUDBQJQAAV-NZQKXSOJSA-N	388.398	4.682	0	1	GJAF	
COc1cccc(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587352454	OJZPDVXFECPVAM-UPVQGACJSA-N	392.426	4.900	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@](CC2CCCCC2)(C(=O)O)[C@@H]1c1ccc(F)cc1	587352662	NFIKCKDTJPSXGM-OFNKIYASSA-N	398.430	4.684	0	1	GJAF	
CC[C@]1(c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587353958	OIELSLUDSGLWGV-JTHBVZDNSA-N	378.399	4.901	0	1	GJAF	
COC(=O)[C@H]1CCc2c(nc3c(oc4ccccc43)c2-c2cccc(OC)c2)C1	587362267	IGZSORSVMOUYPJ-HNNXBMFYSA-N	387.435	4.935	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccccc1Br)(C(C)C)O2	587375619	DWGKLNPHLSYNDZ-HXUWFJFHSA-N	388.305	4.942	0	1	GJAF	
COc1ccc(Cl)cc1-n1cccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587379878	YJJSBUYDINASGP-HXUWFJFHSA-N	382.847	4.736	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1Cl)(c1nccn1C)CC2=O	587459871	DVCKQJWGBYPTAT-QFIPXVFZSA-N	396.874	4.641	0	1	GJAF	
O=Cc1cc(Br)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587503305	NPGALRQLBMPRRL-LJQANCHMSA-N	385.257	4.847	0	1	GJAF	
O=C1CC2(CCN(c3nc4ccccc4o3)CC2)Oc2c1ccc1c2CCCC1	587511917	ARHHGEROKSBDME-UHFFFAOYSA-N	388.467	4.711	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2c(F)cccc2[nH]1	587571894	SENHWKQMVONGFK-KNQAVFIVSA-N	375.355	4.716	0	1	GJAF	
CCCC[C@@]1(c2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589089	TUDLPHWGKPBSOF-REWPJTCUSA-N	375.424	4.835	0	1	GJAF	
COc1cc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)ccc1Cl	587653832	MPBLQEKWGWIHFG-UHFFFAOYSA-N	398.796	4.993	0	1	GJAF	
CCOc1ccc(C)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587799713	CBLKPQPNBJCQMD-HXPMCKFVSA-N	378.285	4.919	0	1	GJAF	
Cc1ccc(C(=O)C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587810873	DKRGSPPMBVKSAD-RNODOKPDSA-N	390.296	4.919	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC3(CCOCC3)CC2)N1	587833032	DULZYMNUQVMSQI-ZDUSSCGKSA-N	382.317	4.689	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(c2)NCCS3)N1	587857720	UHWJYPONLWENCP-MLCYQJTMSA-N	393.325	4.729	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CSCCc3ccccc32)N1	587858113	YDBHQEMXZZAAIH-BLVKFPJESA-N	392.337	4.655	0	1	GJAF	
Cc1cc2c(cc1F)[C@@](C)(c1cccc(-c3ccccc3C(=O)O)c1)NCC2	962373953	KPSPKMMJCCHNBW-XMMPIXPASA-N	375.443	4.909	0	1	GJAF	
O=C(C/C=C/c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1ccccc1	1857535197	NJPUSWNMBFGIGA-JXMROGBWSA-N	381.479	4.992	0	1	GJAF	
CC(C)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@@H]4C(=CC=C12)C(=O)N[C@@H]4C[C@@]3(C)O	2356623939	PJZFGPOCHXWXPJ-JVXOWMNFSA-N	381.560	4.703	0	1	GJAF	
Cc1ccccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C	3778939	KCOSGWATJKWEQE-HXUWFJFHSA-N	379.500	4.506	0	1	GJAF	
O=C(CC[C@H]1CCCN(Cc2ccc3cc(Cl)ccc3n2)C1)N1CCCC1	12304758	TVOCKRUYSUQBCQ-QGZVFWFLSA-N	385.939	4.503	0	1	GJAF	
CC[C@H](Cc1ccc(OC)c(OCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O	12358320	XRWICJKJHIYETJ-MRXNPFEDSA-N	396.405	4.989	0	1	GJAF	
CN(C)CCCCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	28565578	JJKRPFWRJNHWPL-UHFFFAOYSA-N	381.472	4.666	0	1	GJAF	
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@@H](C)CC2	28707886	UQKSYQYWUHUIEH-LBPRGKRZSA-N	376.547	4.669	0	1	GJAF	
COc1ccccc1C(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1	29553943	BSFVNTMWZAAILN-UHFFFAOYSA-N	397.438	4.543	0	1	GJAF	
NC(=O)c1ccccc1-c1cnc(C(=O)CCCCCCc2ccccc2)o1	35259919	IZJRXEBLZDQURD-UHFFFAOYSA-N	376.456	4.816	0	1	GJAF	
C[C@@H]1CCCN1CCc1ccc2nc(-c3cc(Br)no3)ccc2c1	49055234	RLDOROHJMZJOFY-CYBMUJFWSA-N	386.293	4.679	0	1	GJAF	
CN1CCC(c2n[nH]c(-c3ccc(C(F)(F)F)cc3)c2-c2ccncc2)CC1	49072962	XVMHQRZQSNTHKX-UHFFFAOYSA-N	386.421	4.967	0	1	GJAF	
CCN(C(=O)c1cn(C)c2ccccc12)c1ccnc(N[C@@H](C)c2ccccc2)n1	49115067	WMXMDNOSWIXBIQ-KRWDZBQOSA-N	399.498	4.808	0	1	GJAF	
FC(F)(F)c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)co2)cc1	72101903	VALXBOVXRYLKSV-UHFFFAOYSA-N	387.405	4.683	0	1	GJAF	
COc1ccc(Cl)c(OCc2ccc(C(=O)Nc3nc(C)cs3)o2)c1	95755505	HPVDIBJKASCOTJ-UHFFFAOYSA-N	378.837	4.538	0	1	GJAF	
CC1=C(C(=O)Nc2c(F)cccc2F)[C@H](c2cccnc2)C2=C(O)CCCC2=N1	104698063	DYJIVGRYOLILQX-IBGZPJMESA-N	395.409	4.807	0	1	GJAF	
O=[S@](c1ccccc1)N1CCC2(CC1)O[C@H](c1ccccc1)c1ccccc12	141798902	PJFGRRRPVXWWRU-LXFBAYGMSA-N	389.520	4.820	0	1	GJAF	
Cc1ccccc1S[C@@H]1C(=O)CC(c2ccccc2)(c2ccccc2)OC1=O	169684740	NQEMDEVVROPOFO-JOCHJYFZSA-N	388.488	4.916	0	1	GJAF	
Cc1ncsc1CCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	587026552	FQOLXFBOJBFUCM-UHFFFAOYSA-N	390.228	4.894	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1	587052186	YDEWHRWSBWWXRK-NWDGAFQWSA-N	395.311	4.934	0	1	GJAF	
FC(F)(F)c1cc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2cn1	587074696	VMKOSWIAJQUCMQ-OAHLLOKOSA-N	380.801	4.967	0	1	GJAF	
Cc1c(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cnn1-c1ccc(Cl)cc1	587076277	UFQUGHVGMMVGRU-UHFFFAOYSA-N	392.825	4.702	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1	587167496	ONYWSHNOZPNLAX-GFCCVEGCSA-N	394.237	4.773	0	1	GJAF	
COc1cccc2c1[C@@]1(CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587352498	ORUIUVTUWGAJPI-ISKFKSNPSA-N	390.410	4.741	0	1	GJAF	
CC(=O)c1ccc(C(=O)[C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587407185	YPJWSNOLTUFYBT-RUZDIDTESA-N	399.446	4.523	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)(c1cccc(Cl)c1)CC2=O	587458729	BRWHCURRPISUBB-LEQVUBRHSA-N	385.891	4.934	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCc3oc(C(=O)OCC)c(C)c31)CC2=O	587483043	QNGBIHPPRXSWDV-QHCPKHFHSA-N	398.455	4.620	0	1	GJAF	
O=C(Oc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)c1cccnc1	587515458	NYZNCZHYTBTWDV-QHCPKHFHSA-N	399.446	4.886	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(F)cc1)C1CC1	587568591	FTBSNGJNRNGUFL-OFNKIYASSA-N	376.383	4.798	0	1	GJAF	
Cc1cc(-n2cccn2)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587578830	BGTBFTMQAIRSNX-URXFXBBRSA-N	398.418	4.589	0	1	GJAF	
Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccnc12	587587302	NLXNWLLEDMLYHJ-HYBUGGRVSA-N	383.403	4.952	0	1	GJAF	
CCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(O)c1	587596354	NYGYCWFVVNAPSD-NZQKXSOJSA-N	392.407	4.590	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc3c2NCCC3)N1	587798154	UKRHGLQBQHZOIP-FKIZINRSSA-N	389.312	4.744	0	1	GJAF	
COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1C	587804899	DBBBTWLCMRFNEL-OVWNDWIMSA-N	378.285	4.837	0	1	GJAF	
COc1c(C)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C	587808154	PJKCINIRPGOZHI-KPZWWZAWSA-N	378.285	4.837	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(C)c(Cl)c1	587867449	ZQCVETQVAGVRTI-UHFFFAOYSA-N	395.768	4.623	0	1	GJAF	
CCOc1ccc(O[C@@H](C)C(=O)n2nc(-c3cccc(F)c3)cc2OCC)cc1	587871073	YPPQOVVQVRGMNZ-HNNXBMFYSA-N	398.434	4.594	0	1	GJAF	
O=S(=O)(O)c1ccc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c2c1	587951328	YNXXVEDGTIAETL-JLHYYAGUSA-N	392.436	4.772	0	1	GJAF	
CCOC(=O)C[C@]1(CC(C)(C)C)c2ccsc2CCN1Cc1cccn1C	962396141	FKENKIBHBNTQFK-QFIPXVFZSA-N	388.577	4.730	0	1	GJAF	
Cc1cc2c(cc1O)[C@@](CC(C)(C)C)(c1c(C)cccc1C)N[C@H](C(=O)O)C2	963489867	IIWCFLPMPSJDCE-CYFREDJKSA-N	381.516	4.596	0	1	GJAF	
CC(=O)c1c[n+](Cc2ccccc2C)ccc1C[C@H]1Cc2cc(C)c(C)cc2C1=O	1772577869	QUWXVIQPKZAESI-DEOSSOPVSA-N	398.526	4.748	0	1	GJAF	
CNc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(C)c2)ncn1	1772602274	SFVJWENBPAOGME-UHFFFAOYSA-N	396.451	4.549	0	1	GJAF	
O=C(CCCN1CCC2(CC1)C[C@@H](c1ccccc1)OC2=O)c1ccc(F)cc1	3593402	VEHYYMJGXUSXTK-QFIPXVFZSA-N	395.474	4.559	0	1	GJAF	
COc1ccc(Cl)c(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)c1	14949385	UNJMEZAIQIBRQJ-UHFFFAOYSA-N	398.894	4.508	0	1	GJAF	
COC(=O)c1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1	34803768	NKJKMKLILUICDP-UHFFFAOYSA-N	392.455	4.899	0	1	GJAF	
CN(C)CCCOc1ccc(-c2cncc(-c3cc4cc(O)ccc4[nH]3)c2)cc1	40845426	LKRKUSJXYMCZAK-UHFFFAOYSA-N	387.483	4.933	0	1	GJAF	
COc1cc2c(cc1OC)-c1[nH]nc(NCc3ccc(Cl)cc3Cl)c1C2	45300005	OZPHQOYNCIJXNV-UHFFFAOYSA-N	390.270	4.917	0	1	GJAF	
CN(Cc1coc(-c2ccccc2Cl)n1)[C@H]1CCN(Cc2ccccc2)C1	72103877	MDJOUAYNMPXYMV-IBGZPJMESA-N	381.907	4.701	0	1	GJAF	
COc1cc2nc(N3CCCCCC3)nc(NC3CCCCC3)c2cc1OC	82125157	RPEONPJMEOOCNS-UHFFFAOYSA-N	384.524	4.772	0	1	GJAF	
COC(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2cc(C)cc(C)c2)s1	96941851	CJXMBGJUAXYCID-UHFFFAOYSA-N	378.404	4.729	0	1	GJAF	
CCN(CC)c1ccccc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1	103187242	GBWHTZXKBASFTA-UHFFFAOYSA-N	386.908	4.957	0	1	GJAF	
CCCCSc1nc2n(n1)[C@H](c1ccc(C)cc1)/C(=C(/O)OCC)C(C)=N2	104060344	CVFSIPKDEIPNCL-FXBHHXAOSA-N	386.521	4.980	0	1	GJAF	
O=c1oc2ccccc2cc1-c1csc(NC(=S)Nc2cccc(F)c2)n1	261075368	AVPGJOCXEGNCOA-UHFFFAOYSA-N	397.456	4.865	0	1	GJAF	
C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(C(N)=O)ccc4[nH]3)c21	587030235	AGAJGKDVUYRXSM-GFCCVEGCSA-N	376.485	4.621	0	1	GJAF	
COC(=O)c1cc2[nH]c([C@H]3C[C@H]3c3c(Cl)cccc3Cl)nc2cc1OC	587049602	NHAUGMZBOGTHAK-ZJUUUORDSA-N	391.254	4.936	0	1	GJAF	
COc1cccc(-c2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)c(Cl)c2)c1	587052334	OOGCAMOBKBVEMH-UHFFFAOYSA-N	377.831	4.658	0	1	GJAF	
O[C@H](c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)c1ccccc1Cl	587059024	LBVVLVIMCHQDAJ-ZDUSSCGKSA-N	377.149	4.850	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)C(F)(F)C1	587132543	SEKWTCNKYNOGHE-MRVPVSSYSA-N	392.233	4.839	0	1	GJAF	
O=C(Nc1ccccc1)c1ccc(-c2nc3cc(F)c(-n4cccn4)cc3[nH]2)cc1	587243846	JMVMTNQUGBOANN-UHFFFAOYSA-N	397.413	4.807	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@](c2cccnc2)(C2CCC2)[C@H]1c1ccc(F)cc1	587333996	DJRPDBBMALFCBY-UPVQGACJSA-N	389.426	4.981	0	1	GJAF	
CC(C)(C)[C@@]1(Cn2cccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339053	DHXLLLURBROVAT-OFNKIYASSA-N	394.446	4.572	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3cc(O)ccc3C2)[C@H]1c1ccc(F)cc1	587357542	UIWYQLQTDOYRIE-UPVQGACJSA-N	390.410	4.524	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccc(Cl)cc1)(c1ccccn1)O2	587379847	XUOMNHKMQXPASP-QFIPXVFZSA-N	378.859	4.729	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(F)cc1)(c1cc(Cl)ccc1N)O2	587385311	RVDGKZCTRMXFGE-JOCHJYFZSA-N	396.849	4.861	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(C[C@@H](C)c4c(Br)cccc41)[C@@H](C2)C3=O	587418636	UQDLFAYSFPSDIN-SAUNLDPVSA-N	385.257	4.608	0	1	GJAF	
COc1ccc([C@@]2(c3ccc(F)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587428728	OUDCWSLWGHECHV-HYBUGGRVSA-N	390.410	4.534	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C(=O)c1ccc(C)cc1)(c1ccc(C)cc1)[C@@H](C2)C3=O	587443617	BDCJIPMFWCWWMJ-LVXARBLLSA-N	398.458	4.838	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c3oc(C(=O)O)cc13)CC2=O	587475763	AFDOLOJQBGWSGU-SFHVURJKSA-N	396.395	4.504	0	1	GJAF	
C[C@@]1(c2ncc(Br)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587502950	JDJGMWRPWNLWSO-IBGZPJMESA-N	390.252	4.743	0	1	GJAF	
COc1ccc2oc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2c1	587618517	UIKGIVNIMNBREU-OFNKIYASSA-N	388.375	4.850	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCCF)cc2)N1	587719698	QZKOISMFFRFOEF-CWTRNNRKSA-N	396.275	4.950	0	1	GJAF	
COc1cccc(CC[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1F	587726034	HLGPWTCFEJJVEK-IAQYHMDHSA-N	396.275	4.944	0	1	GJAF	
CCN(CC)[C@@H]1CCCC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587757312	UKQBZFAOKHSTJO-BKTGTZMESA-N	383.349	4.602	0	1	GJAF	
Cc1cnc2[nH]cc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2c1	587803927	QCOJPXDGCVENHX-NSPYISDASA-N	388.284	4.571	0	1	GJAF	
CCc1cc(OC)ccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587805394	DIJXPTWFXJKJJV-WYRIXSBYSA-N	378.285	4.783	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(O)c3ccoc3c2)N1	587828589	OLARRCCPAPXEKY-YYSFKGJASA-N	376.225	4.664	0	1	GJAF	
CSc1ccc(-c2ccc(C)n2-c2c[nH]cc(Br)c2=O)cc1	587941556	QALKQOVTLZGBBZ-UHFFFAOYSA-N	375.291	4.625	0	1	GJAF	
CCCCCCO/C(O)=C1\C(C)=NC(=S)N[C@@H]1c1ccccc1OCC	617981662	APTRSNKPKJVWNM-SELCWUDQSA-N	376.522	4.842	0	1	GJAF	
Cc1oc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc2c1C	653716319	DGZDPCUJTJWYIU-UHFFFAOYSA-N	379.334	4.966	0	1	GJAF	
COc1ccc([C@@]2(Cc3ccc(F)cc3)NCCc3cc(C)c(F)cc32)cc1	962296727	HFGDGEBLBIAZRX-XMMPIXPASA-N	379.450	4.914	0	1	GJAF	
COc1cc2c(cc1OC)[C@@]1(c3ccccc3C(F)(F)C1(C)C)N(C)[C@@H](C)C2	962620318	GAHNDKKSAXYEGA-RCDICMHDSA-N	387.470	4.955	0	1	GJAF	
C[C@@]1(c2ccc(-n3ccc(=O)cc3)cc2)NCCc2c(Cl)cc(Cl)cc21	963103844	GVGMECSCKQTSKV-NRFANRHFSA-N	385.294	4.554	0	1	GJAF	
Cc1c(C(=O)c2ccco2)oc2cccc(OCCCNCc3cccnc3)c12	3588071	RUYYBFFHEKQIGW-UHFFFAOYSA-N	390.439	4.519	0	1	GJAF	
CC(C)=CC[C@@H](O)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1	13307381	FDTDKBQVKSHHIE-ZOSFRFIDSA-N	393.527	4.701	0	1	GJAF	endogenous,in-man
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@]1(C)CC=C(C(C)C)C[C@@H]1C2	15210156	OUFQMKKQJNJLEE-IQMFZBJNSA-N	386.488	4.825	0	1	GJAF	biogenic
CCCCn1c2c(cc(C(=O)NC(C)(C)c3ccccc3)c1=O)CCCCCC2	38308421	XKQLZFUAJDEKLK-UHFFFAOYSA-N	394.559	4.973	0	1	GJAF	
CCC[C@@H](Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1ccc(OC)cc1	43024555	ODYZOMYDYSKJPV-GOSISDBHSA-N	379.460	4.820	0	1	GJAF	
CCn1c(-c2ccccc2)nc(C)c1CC(=O)NCc1c(C)cccc1Cl	72108173	FACJDDYNNXWDEM-UHFFFAOYSA-N	381.907	4.699	0	1	GJAF	
CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCC2CC2)nc1-c1ccco1	82142857	KKMLUCDKHMQSTI-UHFFFAOYSA-N	390.487	4.609	0	1	GJAF	
COCCNc1ncc(-c2nc3ccccc3s2)c(-c2ccccc2C)n1	82177694	RORZNNCJHQXDAQ-UHFFFAOYSA-N	376.485	4.787	0	1	GJAF	
Cc1ccc(C)c(N2C(=O)N[C@@H]3C[C@]2(C)Oc2ccc(Br)cc23)c1	100033754	ALLNYIOJYVHOJJ-BEFAXECRSA-N	387.277	4.836	0	1	GJAF	
COc1cccc(C2=NCC(=O)N3CCc4c(cccc4-c4ccccc4)C3=C2)c1	149278147	PFYFLEHOHOPGQY-UHFFFAOYSA-N	394.474	4.591	0	1	GJAF	
Cc1ccccc1-c1cc(Nc2cccc(N3CCC[C@H]3C)n2)c2nccn2n1	207382639	YFEFNYUTVVEZTC-QGZVFWFLSA-N	384.487	4.832	0	1	GJAF	
COc1ccc(C(C)C)cc1-c1cccc([C@@H](CC(=O)O)c2nnc(C)o2)c1	219451432	RANOEZSXOGUFFY-LJQANCHMSA-N	380.444	4.784	0	1	GJAF	
Cc1nc2[nH]c(-c3cccc(-c4ccccc4CO)c3)nc2cc1Br	586895366	YCICOXLXLBGNNK-UHFFFAOYSA-N	394.272	4.855	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3c(O)cc(F)cc3F)nc3ccc(O)c1c23	586986817	OTCVUQQINDGUBP-UHFFFAOYSA-N	375.330	4.803	0	1	GJAF	
Clc1cnc2[nH]c(-c3cc4ccc(Br)cn4c3)nc2c1Cl	587006808	SPAIXKLHLGJYBH-UHFFFAOYSA-N	382.048	4.947	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(Cc3csc(NC(=O)Nc4ccccc4)n3)nc12	587018797	ALYUEVIFQVEWJQ-UHFFFAOYSA-N	398.879	4.611	0	1	GJAF	
O=C(Nc1ccccc1)Nc1nc(Cc2nc3cc(F)cc(F)c3[nH]2)cs1	587019659	SOEZJMGJQYVVLT-UHFFFAOYSA-N	385.399	4.532	0	1	GJAF	
Cc1ccc2c3c(cc(CC4C(=O)CC(C)(C)CC4=O)nc13)-c1ccccc1C2=O	587101264	RQZDXTHDHIQOJP-UHFFFAOYSA-N	397.474	4.872	0	1	GJAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(Cl)cc2[nH]1	587113582	QAOOBLVIOQXMLW-QGZVFWFLSA-N	381.785	4.635	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1	587167441	NGIBPJAIQPBDMH-LBPRGKRZSA-N	394.237	4.773	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC[C@](O)(c1ccccc1)C3	587206725	LUOBGRTYYBTMLV-AREMUKBSSA-N	377.443	4.823	0	1	GJAF	
CC1(C)[C@@]2(N)CC[C@@]1(C)[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587329791	APUSGVQGCILLMR-CDIGIKMISA-N	395.474	4.557	0	1	GJAF	
C[C@@]1(c2cccc3c[nH]nc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587343515	CJXDMCWJPDPEOG-OFNKIYASSA-N	388.398	4.682	0	1	GJAF	
COc1cccc2c1CC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587354007	SSNNQTWOPCEUQJ-ISKFKSNPSA-N	390.410	4.741	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(-c3ccccc3C)nc3ccccn13)O2	587393042	BAQDLXZQWLCMPN-HXUWFJFHSA-N	383.451	4.907	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1nc(C)cc(Cl)n1)CC2=O	587461291	LYUYMKQBTUQFBN-GOSISDBHSA-N	397.862	4.594	0	1	GJAF	
COc1ccc([C@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1	587525544	PSSDNGQIZVKWCG-DEOSSOPVSA-N	394.467	4.608	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-n2cccc2)cc1	587574572	BQMLWBKWKQRLRW-QPPBQGQZSA-N	383.403	4.886	0	1	GJAF	
Cc1ccc(-n2cccn2)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587582399	PFALLQRIQIPQOK-ZJSXRUAMSA-N	398.418	4.589	0	1	GJAF	
FC(F)(F)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1ccncc1	587622046	VLUFPKAQDMXCMT-UHFFFAOYSA-N	381.155	4.888	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(Br)c2)N1	587681634	QNWHJPVRWIQIGE-JDNHERCYSA-N	399.101	4.974	0	1	GJAF	
CCc1cc2cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cnc2[nH]1	587801987	JNHAMINZWRIPNT-MGNBDDOMSA-N	388.284	4.651	0	1	GJAF	
COc1ccc(/C=C/[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587809023	PJCLUJVRFOUUHS-JHHGBTCBSA-N	376.269	4.886	0	1	GJAF	
Nc1c(Br)cccc1-n1c(O)ccc1OCCCc1ccccc1	587937412	REJHMKOGOPDMJA-UHFFFAOYSA-N	387.277	4.539	0	1	GJAF	
CCCCNS(=O)(=O)c1ccc2nc(/C=C(\C)CCC=C(C)C)[nH]c2c1	587966684	DTWORMKZOCCWFE-DTQAZKPQSA-N	375.538	4.791	0	1	GJAF	
COc1ccc2c(c1)[C@](c1ccc3c(c1)CCO3)(C(F)(F)F)N(C(C)C)CC2	962090342	KSNBSVLUCRYLKI-OAQYLSRUSA-N	391.433	4.703	0	1	GJAF	
C[C@@]1(c2ccccc2)CN([C@H]2CC[C@H](n3c(O)nc4ccccc43)CC2)C(=O)O1	1772574724	OVRBESMHEIRVHO-BSRJHKFKSA-N	391.471	4.593	0	1	GJAF	
Cc1cn(-c2ccc(CNC(=O)c3ccc4c(c3)[nH]c3ccccc34)cc2)cn1	1772611252	MGXVONZFTJNWBX-UHFFFAOYSA-N	380.451	4.745	0	1	GJAF	
COc1cc(C2=CCCCc3c2ccc2c3c(C=O)cn2C)cc(OC)c1OC	1772633586	CMOHFIZYUREDFP-UHFFFAOYSA-N	391.467	4.785	0	1	GJAF	
Oc1nc2ccc(Cl)cc2n1C1CCN(Cc2ccccc2Cl)CC1	1857646915	HKJKGJJOZMSAOS-UHFFFAOYSA-N	376.287	4.886	0	1	GJAF	
Cn1c(-c2cccnc2)cc2c[nH]/c(=N\c3cccc(OC(F)(F)F)c3)cc21	82078862	CLQUIVIMSVXUNE-UHFFFAOYSA-N	384.361	4.699	0	3	GJAF	
CCc1cc2cc(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)ccc2nc1C	13613117	GIJQLDXAKJQZHQ-UHFFFAOYSA-N	382.504	4.935	0	1	GJAF	
COc1ccc([C@@H]2O[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC	14641897	AGYZMBXYRZJNNA-NNJKTZBFSA-N	388.460	4.511	0	1	GJAF	endogenous,in-man
COc1ccc(/C=C/c2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1OC	27108250	PBDBZAFPASIPRG-ONNFQVAWSA-N	392.480	4.882	0	1	GJAF	
Cc1cc(CCCCCOc2ccc(C3=NCCO3)cc2C(F)(F)F)on1	27300188	XGVXZGHVFAPUTG-UHFFFAOYSA-N	382.382	4.570	0	1	GJAF	
COc1ccc2c(c1)[C@H](CCCN1CCc3cc(OC)c(OC)cc3C1)CCC2	29059863	CRXITWCKFZMSFG-SFHVURJKSA-N	395.543	4.971	0	1	GJAF	
O=C1NC[C@@H](c2ccccc2)C12CCN(C1(c3ccsc3)CCCCC1)CC2	38147567	NBJDNDWRDUFHFJ-NRFANRHFSA-N	394.584	4.903	0	1	GJAF	
COc1ccc2[nH]cc(CN3[C@H]4CC[C@@H]3CC(O)(c3ccc(Cl)cc3)C4)c2c1	40951978	HFZAKKDYDONOQJ-LIMIJEPZSA-N	396.918	4.845	0	1	GJAF	
Cc1sc2[nH]c(=S)n(CCCn3cncc3C)c(=O)c2c1-c1ccccc1	43200982	KNJXAJSZJKPCFF-UHFFFAOYSA-N	396.541	4.691	0	1	GJAF	
Cc1cccc2[nH]c(-c3ccc(-c4cccc(CN5CC[C@H](N)C5)c4)s3)nc12	45168042	HOUVCJMOWUMDEV-SFHVURJKSA-N	388.540	4.800	0	1	GJAF	
O=C(COc1ccccc1Cl)Nc1nnc(-c2ccc3ccccc3c2)o1	66139406	KOURMSUZGKRDEB-UHFFFAOYSA-N	379.803	4.561	0	1	GJAF	
CCC[C@H](C(=O)O)n1nc(Cc2cccc3ccccc23)c2ccccc2c1=O	68198730	KOFDKPAWXNMYGX-JOCHJYFZSA-N	386.451	4.566	0	1	GJAF	
Cc1nc(-c2cnc(NCCc3ccc(F)cc3)nc2-c2ccco2)oc1C	82165288	DFDOKHLXNIEMST-UHFFFAOYSA-N	378.407	4.802	0	1	GJAF	
CC1=CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1	238748614	MCTDXPDDZLFJHR-UQWVPHONSA-N	382.500	4.941	0	1	GJAF	
Clc1cnc2[nH]c(-c3ccnc(Cl)c3Br)nc2c1Cl	586979839	WRPGMQJUAZQPTC-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
CCOP(=O)(Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)OCC	586994195	PGRMNCLAZJMWGT-UHFFFAOYSA-N	397.367	4.918	0	1	GJAF	
N=c1nc(-c2ccccc2Cl)c(-c2nc3ccc4c(c3[nH]2)CCCC4)c[nH]1	587060323	APQBCGJFZLKZNF-UHFFFAOYSA-N	375.863	4.632	0	1	GJAF	
FC(F)(F)c1ccc2ncc(-c3nc4cc(Br)cnc4[nH]3)cc2c1	587111252	BRKZDYUFRNJCDX-UHFFFAOYSA-N	393.166	4.954	0	1	GJAF	
Nc1ccc(-c2ccc3nc([C@H]4C[C@@H]4c4cccc(F)c4F)[nH]c3c2)cc1N	587152220	KREMFUQJRXIAEW-CABCVRRESA-N	376.410	4.944	0	1	GJAF	
CCc1ccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2c1	587154867	UGKYSBONOIXWQB-UHFFFAOYSA-N	395.459	4.732	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c1	587241178	WXEDPMPWTCUPLX-UHFFFAOYSA-N	395.246	4.984	0	1	GJAF	
CC(C)CCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587342793	HGRCPDFKZQEZRZ-JOCHJYFZSA-N	397.490	4.771	0	1	GJAF	
Cc1cc([C@@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc(C)c1O	587531503	GVFJDWKVKIFHIQ-XMMPIXPASA-N	394.467	4.613	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1[nH]c2nccc-2cc1Cl	587547175	LBDSPRKQQIWSPX-OXJNMPFZSA-N	392.798	4.576	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)cc(F)c1O	587553934	BZADBNITZFVHLO-OXQOHEQNSA-N	386.762	4.593	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2c(F)cccc2[nH]1	587571898	SENHWKQMVONGFK-UGKGYDQZSA-N	375.355	4.716	0	1	GJAF	
CC1(C)Cc2occc2[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587614278	BSWQRLNDQVMMIP-XXBNENTESA-N	376.408	4.815	0	1	GJAF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1Cc1c(F)cccc1F	587622280	IANDZLICBMWRSU-UHFFFAOYSA-N	376.204	4.984	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1c(Cl)cncc1Cl	587656636	HSTIRFIOLAFTMK-UHFFFAOYSA-N	386.213	4.894	0	1	GJAF	
CCC[C@@]1(c2cn(CC)nc2C)N[C@H](C)Cc2ccc(F)c(Br)c21	587758148	PZYDZQCHBGJLFX-BLVKFPJESA-N	394.332	4.691	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccccn2)N1	587775341	ZHLWPOLTTLUSSC-LHSJRXKWSA-N	397.291	4.809	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]nc2-c2ccccc2)N1	587795232	NUCSMEHVDXEDKK-WLRWDXFRSA-N	386.268	4.602	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C[C@](C)(O)C2CCCCC2)N1	587824996	FGKMWXBUDPJLSE-HQOQDVMHSA-N	384.333	4.885	0	1	GJAF	
CCCSc1ncc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cn1	587848715	XQCLPVHRYYZOKI-HWPZZCPQSA-N	396.329	4.504	0	1	GJAF	
Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@H]1CCC2(CCCCC2)O1	653703979	WNLAJFLWNSAAJG-LJQANCHMSA-N	389.499	4.528	0	1	GJAF	
COc1ccc2c(c1)[C@@](CCC(=O)O)(c1cc(F)ccc1C)N(C(C)C)CC2	962094721	WZLPKUJKYLJBQQ-HSZRJFAPSA-N	385.479	4.518	0	1	GJAF	
COc1nc2ccccc2cc1[C@@H]1c2cccc(Br)c2CCN1C	963280839	PZFOFJDUOUCILQ-IBGZPJMESA-N	383.289	4.583	0	1	GJAF	
FC(F)(F)[C@@H]1CN(Cc2ccccc2)CC[C@]12NCCc1cccc(Cl)c12	963381790	YLCURHRKRUWANA-QUCCMNQESA-N	394.868	4.765	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1ccc(Oc2cccnc2)cc1	963604004	DFEJFLAHYDYTAH-IQMFZBJNSA-N	376.456	4.515	0	1	GJAF	
CCCCOc1nc2c(C)cccc2cc1[C@H]1CNC(=O)c2ccccc2N1	1857745927	NBNKYDLFLSATHS-HXUWFJFHSA-N	375.472	4.619	0	1	GJAF	
CC1=C[C@H](CNC2CCN(C)CC2)[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2[nH]1	2356302094	LTTQDJIJRUAKOZ-VWPQPMDRSA-N	394.607	4.644	0	1	GJAF	
CCN1CCC[C@H]1CNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2	6808488	ZZVWHTYUEUSGGP-AWEZNQCLSA-N	392.977	4.888	0	1	GJAF	
O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1	13861795	OCTLSCSKMRIVRW-UHFFFAOYSA-N	378.903	4.888	0	1	GJAF	
c1ccc(CCCNCCNCCOC(c2ccccc2)c2ccccc2)cc1	26575653	BKRUNUIBQZEAMB-UHFFFAOYSA-N	388.555	4.605	0	1	GJAF	
O=C(c1cn(CC2CCOCC2)c2ccccc12)C12C[C@@H]3CC(C[C@@H](C3)C1)O2	45256795	OMGBHSJGIZWCCX-SZKUSEGLSA-N	379.500	4.598	0	1	GJAF	
CCc1cccc(NC(=O)Nc2cccn(Cc3c(F)cccc3Cl)c2=O)c1	64526384	FSFJARIAQGOCBF-UHFFFAOYSA-N	399.853	4.896	0	1	GJAF	
Fc1ccc(Nc2nc3cnc(C4CCOCC4)nc3n2C2CCCC2)c(F)c1	82153565	WHZAXCJJPMIQLO-UHFFFAOYSA-N	399.445	4.857	0	1	GJAF	
CCOc1ccccc1NCn1nc(-c2ccc3ccccc3n2)oc1=S	95597495	PTNYONGYWGFWHL-UHFFFAOYSA-N	378.457	4.889	0	1	GJAF	
O=C(Nc1ccnc(NC(=O)C2CCCC2)c1)c1c(Cl)cccc1Cl	96282844	DKCKMGPXTTZSPP-UHFFFAOYSA-N	378.259	4.769	0	1	GJAF	
COC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@@H]1c1ccc(OC)c(OC)c1	103232708	WNJLIJUJRDUPDB-JOCHJYFZSA-N	390.435	4.828	0	1	GJAF	
CC(C)(C)c1ccc(COc2ccc3[nH]c4c(c3c2)CCN[C@@H]4CC(=O)O)cc1	115190817	FLDKNXKMJXYYOQ-OAQYLSRUSA-N	392.499	4.706	0	1	GJAF	
CC(C)(C)c1ccc(-c2cccc([C@@H](O)C(=O)Nc3ccc(CN)cc3)c2)cc1	142614256	COWFIKVFQYEOSL-HSZRJFAPSA-N	388.511	4.782	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1	147622352	YGFQBPYOYXCHSZ-AWEZNQCLSA-N	381.398	4.598	0	1	GJAF	
CCc1c(C(=O)NCCCc2ccc(N(C)C)cc2)[nH]c2ccc(Cl)cc12	169312089	STGCEJHBALBDNL-UHFFFAOYSA-N	383.923	4.812	0	1	GJAF	
CC(C)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1	261162786	RDUVGAYRQBFLOT-XUTJKUGGSA-N	398.591	4.522	0	1	GJAF	
COc1ccc(-c2cc3c4c(Br)cccc4n(C(C)=O)c3nn2)cc1	299826766	NHUCPFWLEGRUDI-UHFFFAOYSA-N	396.244	4.683	0	1	GJAF	
Cc1ccc2c3c(cc(-c4ccc(NC(N)=O)cc4)nc13)-c1ccccc1C2=O	586998207	YUHFPAHFVSAUGF-UHFFFAOYSA-N	379.419	4.912	0	1	GJAF	
CCO[C@@H](C)c1nc(C)c(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)s1	587014140	HDOXYBIXLHLDAR-LURJTMIESA-N	391.806	4.506	0	1	GJAF	
N=C(N)c1ccc2[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc2c1	587071777	RFJCGYKDRFGXNT-UHFFFAOYSA-N	376.847	4.746	0	1	GJAF	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2c(O)ncnc2[nH]1	587071967	OBYHTGYIQIDSOC-IJBAECSFSA-N	375.259	4.731	0	1	GJAF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2ccc(Br)nc2[nH]1	587075119	BXRPXHUNHICGIM-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
COc1cc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c2cc1Cl	587075324	BKLGSJIWNLOOJO-UHFFFAOYSA-N	389.242	4.714	0	1	GJAF	
Cc1c(Cl)ccc2nc(C[C@H](N)c3ccc(Br)cc3F)[nH]c12	587142550	FADWKMHOFSIADE-ZDUSSCGKSA-N	382.664	4.669	0	1	GJAF	
CCc1noc(C)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587345503	JCFJLXDSLPHNRW-UNMCSNQZSA-N	381.403	4.664	0	1	GJAF	
CCC1(CC)[C@H](OC)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587353515	QWWZRZDQUXPGJV-QTEQDKRBSA-N	384.447	4.854	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c[nH]nc1-c1ccc(C(F)(F)F)cc1)O2	587380116	ARIJWJUBBDPYGL-KRWDZBQOSA-N	387.361	4.693	0	1	GJAF	
Cc1ccc([C@H](O)[C@@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587404145	OFRMDACJLMCMPF-DQEYMECFSA-N	387.479	4.788	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](Cc1ccccc1)([C@@H]1CCOC(C)(C)C1)[C@@H](C2)C3=O	587455062	IGCLATPFCZLFBE-AOUJKTHWSA-N	392.495	4.629	0	1	GJAF	
COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1Cl	587543406	KITRREYKSDGULY-UWJYYQICSA-N	382.799	4.757	0	1	GJAF	
Nc1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)cc1	587581031	USNORKOJGMBNSH-QPPBQGQZSA-N	399.402	4.937	0	1	GJAF	
COc1ccc([C@H](C)[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587602516	YFEVDBNKONRUGM-HXKVFGNASA-N	390.435	4.925	0	1	GJAF	
CCOc1cc(-c2nc3cccc(I)c3[nH]2)ccc1C	587779052	XEAAPDIKLREDDA-UHFFFAOYSA-N	378.213	4.542	0	1	GJAF	
COc1cc(C)ccc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587805714	HIHGUOUPCFEDEU-BLVKFPJESA-N	378.285	4.703	0	1	GJAF	
CCc1ccc(C(=O)CCc2nc3ccc(F)c(Br)c3[nH]2)cc1	587956943	MZDSRQCSDIETLT-UHFFFAOYSA-N	375.241	4.842	0	1	GJAF	
COc1ccc2c(c1)[C@](COC=C(F)F)(c1ccc(F)cc1)N[C@@H]1CC[C@H]21	962999918	ZYOBTCZRZHLUOO-QFUCXCTJSA-N	375.390	4.682	0	1	GJAF	
COc1ccc(CC(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1OC	1857593551	KFGGJIRTCMNVCG-UHFFFAOYSA-N	388.423	4.693	0	1	GJAF	
O[C@@H](CNCC1(c2cccs2)CCCCC1)COc1ccc(Cl)cc1	1857760045	XZGOIEMOOCWOOB-KRWDZBQOSA-N	379.953	4.633	0	1	GJAF	
CC(=O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@@]12C	2356414169	HCAQWVKVUOLAIG-SKONVTLJSA-N	376.581	4.592	0	1	GJAF	
CC1(C)OC(=O)C2=C(C[C@@H](CCc3ccccc3)O[C@@H]2CCc2ccccc2)O1	199365608	IXHQSCXRGYEZFA-NHCUHLMSSA-N	392.495	4.973	0	3	GJAF	
COc1c(C)c2c(c(C)c1Cl)Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2	1629866	SNNDIPJEAQAKTJ-UHFFFAOYSA-N	397.210	4.770	0	1	GJAF	biogenic
COc1ccc2c(c1C)C=C[C@]1(C)[C@@H]3CC[C@]21O[C@]1(OC(C)(C)[C@@H](C)[C@H]1O)[C@H]3C	13378487	QJEDIZUTQZCCNK-XJOOGWOKSA-N	398.543	4.810	0	1	GJAF	
COc1cccc([C@H]2c3cc4c(cc3N=C3CC(C)(C)CC(=O)[C@H]32)OCO4)c1	17860104	PFCACJPVFGVKCF-VXKWHMMOSA-N	377.440	4.647	0	1	GJAF	
COc1cccc2c1CNc1c(Nc3cccc(Br)c3)ncnc1O2	28571115	RLYFOVPRRVWYRF-UHFFFAOYSA-N	399.248	4.709	0	1	GJAF	
CCOC(=O)c1[nH]c(Br)c(-c2ccc(C)cc2)c1Br	29124303	AILGAQPGLOHYRA-UHFFFAOYSA-N	387.071	4.692	0	1	GJAF	
O[C@H]1CCc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1	29127393	FLGSROIZNLRZES-INIZCTEOSA-N	385.389	4.756	0	1	GJAF	
CN(C)CC[C@]1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1	49016133	SQMRZYILEJFWLA-JOCHJYFZSA-N	385.939	4.857	0	1	GJAF	
CCCCCOC(=O)C1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1	59894621	PKHAGDREQAANDL-UHFFFAOYSA-N	390.568	4.547	0	1	GJAF	
O=C1c2cc(N3CCCC3)ccc2N[C@@H](Cc2ccccc2)N1c1ccccc1	72112472	ALGISZFISOZWOB-XMMPIXPASA-N	383.495	4.928	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)NCC2CCCCC2)c(-c2ccc(F)cc2)n1	82136305	NAQLOSWWIUGVCW-UHFFFAOYSA-N	398.526	4.685	0	1	GJAF	
O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc1ccc(Cl)cc1	95577305	IUCWYUFBZTVDKZ-UHFFFAOYSA-N	386.710	4.948	0	1	GJAF	
CC1=NC(C)=C(C(=O)OCC(C)C)[C@H](c2ccncc2)/C1=C(\O)OCC(C)C	100030723	CVRAIEHXFKAQIO-QOJBNDRUSA-N	386.492	4.555	0	1	GJAF	
CC(=O)N1N=C(c2ccc(-c3ccccc3F)o2)O[C@H]1c1ccc(Cl)cc1	103210281	YVJHFSHVKLRJQW-FQEVSTJZSA-N	384.794	4.978	0	1	GJAF	
Clc1ccc([C@@H]2CNCc3cc(-c4ccc5ncnn5c4)ccc32)cc1Cl	114505858	VXVOMCCQHIVMJK-SFHVURJKSA-N	395.293	4.938	0	1	GJAF	
CCCCN[C@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	169302290	NRVOZDBJSWCLRP-QPFVZGJNSA-N	391.640	4.755	0	1	GJAF	
C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(c1ccccc1)CCN2CC(=O)c1ccccc1	169314776	PPEDEQCHCNUPPC-UYDITSSVSA-N	397.518	4.828	0	1	GJAF	
O[C@@H](c1ccccc1)[C@@H](c1ccccc1)N1CCN(c2ccccc2Cl)CC1	169334361	DXCJVDYXSFRAPR-RPWUZVMVSA-N	392.930	4.937	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2cc(Cl)c(F)cc2[nH]1	587043753	URBOMPKCHBYAKE-CQSZACIVSA-N	382.247	4.664	0	1	GJAF	
Fc1ccc(-c2cnn(Cc3nc4cc(C(F)(F)F)c(F)cc4[nH]3)c2)cc1	587165511	XYTCOADXELSSRY-UHFFFAOYSA-N	378.304	4.772	0	1	GJAF	
C[C@H](CSc1ccc(F)cc1)c1nc2c(F)cnc(Br)c2[nH]1	587170105	IOSHURUWHLNOBF-MRVPVSSYSA-N	384.249	4.894	0	1	GJAF	
CCOC(=O)[C@H](Cc1cccc(OC)c1)c1nc2cccc3c2c(c1CC)CC3	587214488	RDAFJMXAHLNYTH-OAQYLSRUSA-N	389.495	4.794	0	1	GJAF	
CC(C)Oc1cc2nc(-c3cc(=N)[nH]c4ccccc34)[nH]c2cc1Br	587254404	SQTGUKMADDVBRC-UHFFFAOYSA-N	397.276	4.740	0	1	GJAF	
CCn1cc([C@@]2(CC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1	587339153	FGRMJSJYKJUIKY-JTHBVZDNSA-N	394.446	4.721	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3cccc(Br)c3n1)O2	587369994	AHRZLAPIDIKUMN-QGZVFWFLSA-N	383.245	4.594	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(-c3ccccc3)nc1-c1ccncc1)O2	587392649	UUAPSFKCWVHKPK-JOCHJYFZSA-N	396.450	4.531	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(F)ccc1NC(=O)OC(C)(C)C)[C@@H](C2)C3=O	587429476	UWOBQDVTIPKPAH-YWZLYKJASA-N	399.418	4.670	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)c(Cl)n1)CC2=O	587457263	GEAZUSJSAAXUKW-HNNXBMFYSA-N	396.668	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)c(F)cc1O)CC2=O	587467906	VHAWIHZCKBMDPD-QGZVFWFLSA-N	395.224	4.658	0	1	GJAF	
C[C@]1([C@H]2CCN(Cc3ccccc3)C2)CC(=O)c2ccc3c(c2O1)CCCC3	587517606	QSLCVZJDGBRFCX-NBGIEHNGSA-N	375.512	4.811	0	1	GJAF	
CCOC(=O)c1[nH]c(C)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587525054	LWMVROIPFUMXJN-QHCPKHFHSA-N	381.472	4.568	0	1	GJAF	
Cc1ccccc1-n1nccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587578877	BPMXSRKOBWMUPV-ZJSXRUAMSA-N	398.418	4.589	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3cc(F)ccc3n2C)N1	587728636	FTRNJZROSYSHMN-DGIBIBHMSA-N	391.259	4.843	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3ncccc3c2)N1	587776946	FFXCANSNWMIJDI-YUNKPMOVSA-N	385.280	4.934	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc3c2OC(C)(C)C3)N1	587835020	TXBZNMNKCIMQTI-BBATYDOGSA-N	390.296	4.925	0	1	GJAF	
CC(C)c1nc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cs1	587855000	VCHYVUIREWPXOL-BMLIUANNSA-N	383.330	4.966	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]nc2-c2ccsc2)N1	587855308	UMDCMCIPCVVFAJ-XLFHBGCDSA-N	392.297	4.663	0	1	GJAF	
c1cncc(CN2CCc3sccc3[C@H]2c2nccnc2-c2ccsc2)c1	963000676	WMMGJWZBQCOWLH-NRFANRHFSA-N	390.537	4.809	0	1	GJAF	
CC[C@]1(c2ccc(F)c(C(F)(F)F)c2)NC[C@H]2CC(=O)N(C)c3cccc1c32	963021396	IYBPEKCCYRQQFU-MPBGBICISA-N	392.396	4.551	0	1	GJAF	
Fc1cccc2c1[C@@H](c1nc3ccc(Br)cc3[nH]1)N1CCC[C@H]1C2	963106416	ROUZOLZGEBVJQK-UGSOOPFHSA-N	386.268	4.574	0	1	GJAF	
C[Si](C)(C)c1cc2ncc([C@@H]3NCCc4c(Cl)cc(Cl)cc43)cc2o1	963115272	ZYLPKIBLEZBMCD-IBGZPJMESA-N	391.374	4.915	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12CCN(C(=O)OC(C)(C)C)CC[C@H]2F	963245117	ZMGZDSYXJPBCAI-HCLVMJGWSA-N	390.543	4.908	0	1	GJAF	
CC1=C(Cc2nn[nH]n2)c2ccccc2/C1=C\c1ccc(OC(F)(F)F)cc1	1857535685	PCOUCAQZAVZKRA-YVLHZVERSA-N	384.361	4.669	0	1	GJAF	
COc1ccc(Nc2ncc(C(=O)N3CCC(C)CC3)c3ccccc23)cc1	4734242	FVFOLPDBFWPUHV-UHFFFAOYSA-N	375.472	4.859	0	1	GJAF	
CCN(CCCCCN(C(C)=O)C(=O)/C=C/c1ccccc1)Cc1ccccc1	13738619	CQIAVGJLDKUBKZ-ISLYRVAYSA-N	392.543	4.767	0	1	GJAF	
CCC[C@H](CC(=O)O)c1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@H](C)[C@@H](C)C2=O	14919280	MXFUJXIOAUPXPT-JHJVBQTASA-N	388.460	4.535	0	1	GJAF	biogenic,in-vitro
CCOC(=O)c1cnc2cc(Cl)c(OC)cc2c1N1C[C@@H](C)C[C@@H](C)C1	20103860	GWXJZXBTHFRSHX-BETUJISGSA-N	376.884	4.556	0	1	GJAF	
O=C(c1cc2ccc(C(F)(F)F)cc2o1)N1CCC[C@H]1CN1CCCCC1	36188015	IBNKMMFPLHPGEA-INIZCTEOSA-N	380.410	4.542	0	1	GJAF	
NCc1cccc(-c2ccc(CNC3CCN(Cc4ccccc4)CC3)cc2)c1	45190399	NDZRRTKGUPUOKN-UHFFFAOYSA-N	385.555	4.567	0	1	GJAF	
CCC[C@H]1CCC(NC(=O)CCc2ccc3cc(O)ccc3c2)=C(C(=O)O)C1	49055201	LNEZFHLVXLOKRG-HNNXBMFYSA-N	381.472	4.533	0	1	GJAF	
CC(=O)Oc1ccccc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	72108753	GBDHTLWNMFSKLA-UHFFFAOYSA-N	391.267	4.902	0	1	GJAF	
COc1ccc(OC)c(CCNc2cc(Oc3cccc(Cl)c3)ncn2)c1	82067672	QFSJZBHVQXIPBB-UHFFFAOYSA-N	385.851	4.594	0	1	GJAF	
CCCCc1nc2nc(N3CC=C(c4ccc(Cl)cc4)CC3)ccc2[nH]c1=O	82231774	FANFQUPIMFWFKM-UHFFFAOYSA-N	394.906	4.608	0	1	GJAF	
COc1ccc(-c2ccccc2CN2CCN(c3ccccc3OC)CC2)cc1	96903298	UFWZVSCOJZMSIH-UHFFFAOYSA-N	388.511	4.693	0	1	GJAF	
CCC(CC)C(=O)Oc1coc(CSc2nc3ccccc3s2)cc1=O	103240115	LAULOGQXUCDOCP-UHFFFAOYSA-N	389.498	4.883	0	1	GJAF	
Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2c(F)cccc2F)s1	142611469	DIWRKGVGTYTLDY-UHFFFAOYSA-N	387.333	4.698	0	1	GJAF	
COc1ccc(-c2nc3sc(C)nn3c2-c2nc3c(C)c(C)ccc3[nH]2)cc1	473114012	LGHZJMVXIYANTD-UHFFFAOYSA-N	389.484	4.935	0	1	GJAF	
Ic1cccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c12	586891738	VHVZDJOPHGLAOU-UGSOOPFHSA-N	386.236	4.539	0	1	GJAF	
COc1cc(/C=C\c2nc3c(C)cnc(Cl)c3[nH]2)ccc1Br	586977835	TXQVZCZIWLRTOX-XQRVVYSFSA-N	378.657	4.861	0	1	GJAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(C)cc3[nH]2)c1	587051029	UEIJBNYKYPGPBV-MDZDMXLPSA-N	396.878	4.915	0	1	GJAF	
Cc1ccc2c3c(cc(CC(=O)N4CCCC[C@@H]4C)nc13)-c1ccccc1C2=O	587097611	OSRWFLMUWPRPTJ-INIZCTEOSA-N	384.479	4.698	0	1	GJAF	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2cc(OC(F)(F)F)ccc2[nH]1	587147421	LZUJVUHYMAZKPT-UHFFFAOYSA-N	394.303	4.807	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(Br)cc1SC)[C@@H](C2)C3=O	587453419	SJQCASXLSCKSIK-SCLBCKFNSA-N	391.286	4.668	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1coc3ccc(Cl)cc3c1=O)CC2=O	587460337	HHHOBTZAJGHDGA-IBGZPJMESA-N	384.815	4.811	0	1	GJAF	
O=C1C[C@H](c2ccc3[nH]nc(Br)c3c2)Oc2c1ccc1c2CCCC1	587496567	IKAJMUSBWCFOMJ-GOSISDBHSA-N	397.272	4.911	0	1	GJAF	
C[C@@]1(c2cc(Br)cnc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587510817	WZVKPOPRESFCPJ-IBGZPJMESA-N	390.252	4.743	0	1	GJAF	
CCOc1cc2c(cc1[C@H]1CC(=O)c3ccc4c(c3O1)CCCC4)O[C@H](C)C2	587536230	SJEXVEFLJYLGFL-QKFKETGDSA-N	378.468	4.994	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)cncc1Cl	587554860	YBLBHOHNRBPURZ-VQIMIIECSA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cccnc2cc1F	587571913	SGAMLGOHYYESOJ-NZQKXSOJSA-N	387.366	4.782	0	1	GJAF	
Cc1c(-c2ccc3cc(N(C)C)ccc3c2)[nH]c2ccc(S(C)(=O)=O)cc12	587650150	FYQFDVXQVQGGBC-UHFFFAOYSA-N	378.497	4.766	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(C(F)(F)F)s2)N1	587722285	SANAYOFWIISDNO-QTTZVWFDSA-N	395.219	4.687	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](C)Oc3ccc(F)cc32)N1	587733436	OIURLZIZMWMKAM-XCJKDKRRSA-N	394.259	4.676	0	1	GJAF	
Cc1[nH]c2ccc(O)cc2c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587804724	SAXQYBCLDHPJKY-AYLIAGHASA-N	389.268	4.707	0	1	GJAF	
CCc1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587823581	VEBXMMLNIXAGJZ-WYRIXSBYSA-N	378.285	4.654	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(CN(C)C)cs2)N1	587844980	CTWNOGOSSIGDKX-ZMZPIMSZSA-N	397.357	4.509	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cncc(Br)c1	587861391	OKKLHYLIKTVMAR-UHFFFAOYSA-N	398.182	4.724	0	1	GJAF	
COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12	653786691	MTAOOMYAOJQXKB-UHFFFAOYSA-N	399.429	4.771	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1cnc(-c3ccccc3F)s1)N(C)[C@H](C)C2	962629758	PYHPTARUGPCEJG-ZUOKHONESA-N	398.503	4.932	0	1	GJAF	
Cc1cc(N)cc(C)c1[C@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962963207	XPEIOSZCEWKMRH-FQEVSTJZSA-N	390.449	4.645	0	1	GJAF	
CC1=C[C@H](C)[C@H]([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)CC1	963180150	LAESGKIZRCZPLP-COMSMWFCSA-N	387.829	4.991	0	1	GJAF	
Cc1ccc(-n2nc(C)c3cnc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4)cc32)cc1	1772647484	NOQAZVKRASANGW-UXHICEINSA-N	383.451	4.892	0	1	GJAF	
CC(C)[C@@H](C)N(Cc1ccc(C(=O)O)cc1)C(=O)c1ccc2ccccc2n1	12725945	UYJBKYSRNLCNAA-MRXNPFEDSA-N	376.456	4.620	0	3	GJAF	
CCc1nc2c(OCc3cccc(Cl)c3)cccn2c1N(C)C(=O)C1CC1	61896301	OLLNRBQQVMNVSO-UHFFFAOYSA-N	383.879	4.502	0	3	GJAF	
COc1ccccc1-c1nnc(NC(=O)[C@H](C)Sc2ccc(C)cc2)s1	4174536	HTHABGJPNDYGHB-ZDUSSCGKSA-N	385.514	4.641	0	1	GJAF	
C[C@]12C[C@H](CCCOCCF)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	13610561	QDQIJIRAHOMIEE-CLWFVZRMSA-N	376.512	4.602	0	1	GJAF	
CN(CCc1ccccc1)C(=O)Cc1ccc(-c2ccccc2)c(/C=C/C(=O)O)c1	13758647	OYGLCIBRSPTZAL-FYWRMAATSA-N	399.490	4.695	0	1	GJAF	
CCC(=O)N(C[C@H](CC(C)C)N1CCN(C)CC1)c1ccc(C2CCCC2)cc1	22595525	SSPQENVXUBMDDG-DEOSSOPVSA-N	399.623	4.749	0	1	GJAF	
COCCC[C@H]1C[C@@]2(C)[C@H](CC[C@@]23CCC(=O)O3)[C@H]2CCC3=CC(=O)CCC3=C12	26474513	MOPUOFKUMDMHKC-DYMAAUEWSA-N	398.543	4.921	0	1	GJAF	
O=C1N[C@@H](Cc2ccccc2)[C@@H](Cc2ccccc2)n2c(=S)[nH]c3cccc1c32	27875885	DDOKEACZXICKSK-LEWJYISDSA-N	399.519	4.837	0	1	GJAF	
CCCCc1ccc(-c2nc(CNCCCNC(=O)OC(C)(C)C)co2)cc1	72183570	JKZFWAWIPIJUIX-UHFFFAOYSA-N	387.524	4.689	0	1	GJAF	
CC[C@H](C)NC(=O)c1cnc(N(C)CC)nc1-c1ccc(-c2ccccc2)cc1	82159723	PRBLEZHVFANOAZ-KRWDZBQOSA-N	388.515	4.795	0	1	GJAF	
Cc1ccccc1-c1nc(N2CCOCC2)ncc1-c1nc2ccccc2s1	82177416	PSSQKBHULRBHDA-UHFFFAOYSA-N	388.496	4.565	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H]1C[C@H](C(C)C)C=C[C@]1(C)O2	85758727	YGCRQAOHADEOEC-WBPRFABPSA-N	386.488	4.681	0	1	GJAF	endogenous,in-man
Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(Cl)cc1	96929246	GFWQWDHTPPZUNH-UWJYYQICSA-N	397.950	4.964	0	1	GJAF	
CCCCOc1cc2nnnc(Nc3ccc(C(F)(F)F)cc3)c2cc1OC	103295885	ANZWUCBMXMEWFE-UHFFFAOYSA-N	392.381	4.975	0	1	GJAF	
COc1cc(-c2ccc3ncnc(Nc4cc(O)c(F)cc4F)c3c2)ccc1O	143023219	UQWLFAYGQCXZLD-UHFFFAOYSA-N	395.365	4.738	0	1	GJAF	
CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)cc1	144742611	ALKMHQLPHUPPPN-JOCHJYFZSA-N	397.396	4.834	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCCC(=O)N1Cc1cccc(N2CCCC2)c1	167372912	JFFARQXXOPREQP-FQEVSTJZSA-N	394.515	4.558	0	1	GJAF	
COc1ccc2c(c1)cc(-c1cc(F)ccc1F)n2Cc1cccc(C(=O)O)n1	169701331	JZSRAEAMSHQMLU-UHFFFAOYSA-N	394.377	4.737	0	1	GJAF	
COc1cc(-c2ccccc2Cl)cc2c1OCCN(Cc1cccnc1)C2	473130062	IZPNGOXNNIPXPB-UHFFFAOYSA-N	380.875	4.805	0	1	GJAF	
Brc1nccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc12	587031820	BBZULHIRXYXVCP-UHFFFAOYSA-N	385.290	4.728	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc2n1	587072119	VTNVDYQOZCXDPC-UHFFFAOYSA-N	393.830	4.644	0	1	GJAF	
COC(=O)[C@H]1CCc2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c2C1	587362619	KWSNAQROIZTZNV-HNNXBMFYSA-N	387.435	4.935	0	1	GJAF	
Cc1nc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)s1	587372741	GDZUXVIQLLOGCU-WIYYLYMNSA-N	383.444	4.879	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(NC(=O)OC(C)(C)C)c1)O2	587391002	QIPNCYQGTILDCF-QFIPXVFZSA-N	382.460	4.805	0	1	GJAF	
COc1cc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)ccc1OCCC(C)C	587402252	WJSSIPJMJZQHNJ-HSZRJFAPSA-N	383.488	4.891	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Br)cnc1Cl)CC2=O	587458251	IPCBAUHYDPOJHQ-HNNXBMFYSA-N	396.668	4.862	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCc1cc(Cl)ccc1C2	587551844	KMNDENGQSRTECZ-REWPJTCUSA-N	392.838	4.935	0	1	GJAF	
Oc1nc(O)c2ccc(-c3ccc(OCc4cccc5ccccc45)cc3)nc2n1	587560203	XXUPKUSPUCQRPN-UHFFFAOYSA-N	395.418	4.835	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCCCC2)o1	587599048	YWPOBXXCWABCHF-REWPJTCUSA-N	391.423	4.678	0	1	GJAF	
COC(=O)c1[nH]c2c(C)cc(Cl)cc2c1C(=O)c1cccc(OC(F)F)c1	587624740	QKBMDVBQECAOIB-UHFFFAOYSA-N	393.773	4.749	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2[nH]c3nccc-3cc2Cl)N1	587694245	GEEYFSRNMTUJHS-GLEZIHRCSA-N	394.675	4.693	0	1	GJAF	
CC[C@]1(c2ccnc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587706438	PXLZQKAPZOYWPA-BMLIUANNSA-N	383.692	4.824	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(Cl)c(Cl)c2)N1	587708024	XMETZECVDDUAFT-UOWDBTKRSA-N	390.083	4.914	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OC(C)(C)C)n2)N1	587769507	GODOHTFFJSFCMY-ZMZPIMSZSA-N	393.300	4.784	0	1	GJAF	
CCC(CC)N1CCC2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12	587770763	UHKYBTGNQUMYGV-CYBMUJFWSA-N	383.349	4.602	0	1	GJAF	
CC(=O)c1[nH]c(C)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587791972	NLEWHAAPZZQWOP-HOGDKLEQSA-N	393.300	4.533	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2sc(Cl)nc2Cl)N1	587856702	YXIUTHXTWKZWGA-RRAGMBSWSA-N	396.112	4.975	0	1	GJAF	
CC[C@@]1(c2cc(C(=O)O)ccc2F)c2ccsc2CCN1Cc1cccnc1	962999352	QPZDZHVXJZCXCQ-QFIPXVFZSA-N	396.487	4.692	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1cccc(Cl)c1S(=O)(=O)CC	963238946	IEEFXBXZYHRFOM-FOIQADDNSA-N	391.964	4.880	0	1	GJAF	
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C3(O)CCC3)cc21	1857585743	WXDSSTVGYVDLEU-UHFFFAOYSA-N	398.506	4.712	0	1	GJAF	
CN(c1ccc(CC(N)=O)cc1)c1cc(-c2cccc(Cl)c2)nc2c1CCC2	1857587972	LUMGEBFSEDYLRH-UHFFFAOYSA-N	391.902	4.686	0	1	GJAF	
CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1F	1857588264	WNVBWROIJYSXJS-YCRPNKLZSA-N	383.442	4.673	0	1	GJAF	
CC(C)(C)c1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1	1857649173	BDCZSTQKEKTTHA-UHFFFAOYSA-N	386.398	4.595	0	1	GJAF	
COc1cc(F)ccc1-c1csc([C@](O)(c2ccccc2)C(F)(F)F)n1	61929555	MFTMMJDDQARNBS-QGZVFWFLSA-N	383.366	4.756	0	3	GJAF	
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Oc1ccc(OC)cc1	1654500	GMIQIUIUQLUWMP-UHFFFAOYSA-N	392.333	4.626	0	1	GJAF	
Cn1c(SCc2ccc(F)cc2)nnc1-c1cccc(Br)c1	2523956	JDZFTYJYYMIQSI-UHFFFAOYSA-N	378.270	4.676	0	1	GJAF	
COC(=O)c1ccccc1CCCCCCC(=O)c1ncc(-c2ccccn2)o1	14979879	MEJUZYNOMWOYLT-UHFFFAOYSA-N	392.455	4.899	0	1	GJAF	
COC(=O)C1(C(=O)O)CCC(c2c(-c3ccccc3)n(C)c3ccccc23)CC1	29393370	KDFKCSRTMIWOSL-UHFFFAOYSA-N	391.467	4.747	0	1	GJAF	
Oc1nnc(Cc2ccc(Cl)c(Oc3cccc(Br)c3)c2)o1	40395022	QDAOBHRTBUFXHG-UHFFFAOYSA-N	381.613	4.574	0	1	GJAF	
CCc1cnc(-c2cnc(NC[C@@H]3CCCO3)nc2-c2ccc(F)cc2)s1	82164436	QDGZZRGOGJMSPV-HNNXBMFYSA-N	384.480	4.560	0	1	GJAF	
CC(C)C[C@@H]1C[C@]2(CC[C@]3(C(C)C)C[C@@H]23)Oc2c(C=O)c(O)c(C=O)c(O)c21	100772660	DRQVGVASTZKOLP-UHQRYESRSA-N	386.488	4.830	0	1	GJAF	endogenous,in-man
Cc1ccc(OCc2cc(C(=O)N3C[C@@H]4C[C@H]5C[C@H]3C[C@H](C5)C4)no2)cc1C	101803617	PAXGPSLATCQISV-SEXKYXSUSA-N	380.488	4.521	0	1	GJAF	
CC[C@H](COc1cccc(C(F)(F)F)c1)OC(=O)NCCc1ccccc1	103192569	GYNIKSWZQMGVEP-QGZVFWFLSA-N	381.394	4.832	0	1	GJAF	
O=C(C1CC1)[C@@H](c1ccccc1F)N1C(=O)S/C(=C\c2ccccc2)C1=O	103264283	SOWSRJMIPLOOBW-XUDLPTGHSA-N	381.428	4.582	0	1	GJAF	
CCc1ccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc1	103996857	BHMQHQQPZSTBQL-GCJKJVERSA-N	395.499	4.779	0	1	GJAF	
O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(Cc2ccco2)cc1	205309434	INPLPCQNIAEUPG-UHFFFAOYSA-N	378.859	4.978	0	1	GJAF	
CN(C)CCc1cccc2[nH]c(-c3nc(CC[C@H]4C[C@H]5CC[C@H]4C5)no3)cc12	253640335	ZEPVJPZDZWBOCS-SZMVWBNQSA-N	378.520	4.691	0	1	GJAF	
CC(C)Oc1cc2nc(-c3csc4c3CCOC4)[nH]c2cc1Br	587031825	MOACXKYKXVKTQG-UHFFFAOYSA-N	393.306	4.914	0	1	GJAF	
Cc1cc(Cl)ccc1OCCCc1nc2cc(Br)cnc2[nH]1	587066835	SGUJDYGXWXVUBK-UHFFFAOYSA-N	380.673	4.694	0	1	GJAF	
O=C(O)Cc1c(-c2ccc(F)cc2)nc2cccc3c2c1-c1ccccc1C3=O	587104065	RDQZVLNVACARIX-UHFFFAOYSA-N	383.378	4.879	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2c3c(nc4cccc5c4c3-c3ccccc3C5=O)[C@H]2C1	587107443	RRKMMNUXFYLMKX-IRXDYDNUSA-N	398.462	4.878	0	1	GJAF	
CN(C)[C@@H](c1ccc(F)cc1)c1nc2ccc(OCc3ccccc3)cc2[nH]1	587164553	WBGVTKYYLFEGIQ-QFIPXVFZSA-N	375.447	4.932	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C(F)(F)F)nn1C1CCCC1)O2	587381956	JBORYOAVVHBXBR-INIZCTEOSA-N	379.382	4.614	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(-c3ccccc3)nc1-c1cccnc1)O2	587391276	MEHNCBXQNCOMAH-QFIPXVFZSA-N	396.450	4.531	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(OC)c(OC(C)C)cc1Cl)[C@@H](C2)C3=O	587419371	CMSNIQHZCJAYAP-QKKBWIMNSA-N	388.847	4.633	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccc(NC(=O)OC(C)(C)C)c1)[C@@H](C2)C3=O	587427461	DAJASPHOZJPTKF-JXFKEZNVSA-N	381.428	4.531	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)c(C)cn1)CC2=O	587457284	GJZQNRGRMKQXPB-QGZVFWFLSA-N	376.250	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccccc1CC(C)(OC)OC)CC2=O	587480632	FEXWRWBHMKYMDJ-QHCPKHFHSA-N	398.499	4.777	0	1	GJAF	
COc1cccc(Cl)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587540449	ACVNVMMHXRDSJF-RXVVDRJESA-N	382.799	4.757	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCc1ccc(Cl)cc1C2	587553280	VDOXZPGSPYAIOP-REWPJTCUSA-N	392.838	4.935	0	1	GJAF	
CCN(C)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587572118	NNYKJHVHPGAKRA-URXFXBBRSA-N	389.451	4.725	0	1	GJAF	
Cc1cccc2c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn(C)c12	587578824	RXHCVTZJKMCKJF-HYBUGGRVSA-N	385.419	4.895	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N)cc2Cl)N1	587700579	ZJUIYYBRJLARIQ-XYZCENFISA-N	383.692	4.622	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNc3cc(Cl)ccc32)N1	587700763	SSFMBKJSXIJDIG-MLCYQJTMSA-N	395.703	4.835	0	1	GJAF	
Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n(C2CCCC2)n1	587763880	NEFHCNNDEIQIJT-NSPYISDASA-N	392.316	4.832	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(C)(C)C)nc2)N1	587773683	RFZRWESMOWEJKY-ADLMAVQZSA-N	377.301	4.904	0	1	GJAF	
CCC[C@H](CC1(c2nc3cnncc3[nH]2)CCCC1)C(=O)OCc1ccccc1	587781241	GNYXUZSMHPDIMI-GOSISDBHSA-N	392.503	4.715	0	1	GJAF	
CC(C)Oc1ccccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587789615	CYXXRBAAXMSIFT-BLVKFPJESA-N	378.285	4.999	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C[C@](C)(O)C2CCCCC2)N1	587824995	FGKMWXBUDPJLSE-DPMMWBKBSA-N	384.333	4.885	0	1	GJAF	
COC(=O)c1cc2[nH]c([C@@H](Cc3ccccc3)c3ccccc3)nc2cc1OC	587956095	TXNVLIFCMKEKTD-SFHVURJKSA-N	386.451	4.733	0	1	GJAF	
O=C(Nc1cc(-c2ccccn2)[nH]n1)N1CCC(c2ccc(Cl)cc2)CC1	653803327	XFSHFCLRYBAODV-UHFFFAOYSA-N	381.867	4.537	0	1	GJAF	
CC(=O)c1ccccc1[C@@]1(C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962625249	BGUDGXGOQMFLSI-YIXXDRMTSA-N	396.534	4.900	0	1	GJAF	
CCOc1ccc(F)c(F)c1[C@H]1c2cccc(Br)c2CCN1C	963288724	FULBHWOXNLRARI-GOSISDBHSA-N	382.248	4.703	0	1	GJAF	
O=C(NOCc1ccccc1F)c1cn(-c2ccccc2)nc1-c1ccccc1	1857602624	UTRLGMXDPWQFII-UHFFFAOYSA-N	387.414	4.540	0	1	GJAF	
CCCCCC[C@@H](C)C=C(C)C=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2356471634	TVFBRUKGDMJDMC-UTKZUKDTSA-N	387.520	4.613	0	1	GJAF	
Cc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)[C@H]3C[C@H]3C)sc2c1	13533913	VCCUCEVCZQOZQP-HIFRSBDPSA-N	379.485	4.760	0	1	GJAF	
Clc1ccc2nc(NCc3ccccc3)n3nc(-c4ccco4)nc3c2c1	13672416	LREUJMKERSIZBI-UHFFFAOYSA-N	375.819	4.803	0	1	GJAF	
Cc1cc(C)cc(NC(=O)Cc2ccc(O[C@@]3(C(=O)O)CCC[C@H]3C)cc2)c1	27525352	MGIKVHDPYIMCJB-HXOBKFHXSA-N	381.472	4.507	0	1	GJAF	
CCCCCC[C@@H](C(=O)O)n1cnc(NC(=O)c2ccccc2C2N=NN=N2)c1	27645462	VAYUVCMVBBUNQS-HNNXBMFYSA-N	397.439	4.563	0	1	GJAF	
Cc1sc(NC(=O)c2ccco2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C	40011806	FBVDMTLQRYGWHE-UHFFFAOYSA-N	395.484	4.509	0	1	GJAF	
O=C1Nc2ccc(Cl)cc2/C1=C/c1c(-c2ccccn2)nc2sccn12	84730103	LOIPEDUQTFUWOW-RAXLEYEMSA-N	378.844	4.604	0	1	GJAF	
CN(Cc1ccc(I)cc1)CC1C2CC3CC(C2)CC1C3	95560998	VFBDIKFFXNDETQ-UHFFFAOYSA-N	395.328	4.795	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc2sc(C)nc2c1	103258951	PGAMEEPCGOUJEZ-GUYCJALGSA-N	396.512	4.732	0	1	GJAF	
COc1ccc2sc(C3=NCCc4cc(OC)c(OC)cc43)c(Cl)c2c1	144724020	XVYNNXKADVGZOJ-UHFFFAOYSA-N	387.888	4.974	0	1	GJAF	
COc1ccc([C@@H]2CC(c3ccc(C)c(C)c3)=NN2c2nc(O)cs2)cc1	169728190	TZPXIYWYNRLAAK-IBGZPJMESA-N	379.485	4.830	0	1	GJAF	
COC(=O)/C=C/c1ccc(OC(=O)CCc2ccccc2)c(CC=C(C)C)c1	238734515	YNECEMFIFUVVQU-NTCAYCPXSA-N	378.468	4.920	0	1	GJAF	
C[C@@H]1CC[C@@H]2[C@H](CCCCc3ccccc3)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4	253645753	MPBSXQIDQGNTFQ-NGMLGCMISA-N	384.516	4.856	0	1	GJAF	
O=C1C[C@H](CCCN2CCCCC2)Oc2c(Br)cc(Cl)cc21	299820435	BKLFETDYHBVDAJ-ZDUSSCGKSA-N	386.717	4.702	0	1	GJAF	
O=C(Nc1cccc(F)c1)Nc1cc2ncncc2cc1OCc1ccccc1	299831305	IKBQYIVXRYPAEJ-UHFFFAOYSA-N	388.402	4.992	0	1	GJAF	
CN=c1[nH]c(C)c(C2=NN(c3ccccc3)[C@@H](c3ccc(Cl)cc3)C2)s1	473119420	AVVWQPWDGOCZPU-GOSISDBHSA-N	382.920	4.924	0	1	GJAF	
Cc1cc2[nH]c([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)nc2c(C)n1	587027093	PAPZOYDIKPCQAF-WDSOQIARSA-N	394.544	4.711	0	1	GJAF	
CCOC(=O)Cc1ccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2c1	587033585	XTQXJMBKYHCJLL-UHFFFAOYSA-N	391.496	4.676	0	1	GJAF	
CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(CO)cc2[nH]1	587035167	PIKRSPZZTYFWHX-INIZCTEOSA-N	379.485	4.541	0	1	GJAF	
CN1CCN(c2ccc3nc(/C=C\c4cccc(Cl)c4Cl)[nH]c3c2)CC1	587053450	DAYTUXFBBRSVCL-YVMONPNESA-N	387.314	4.792	0	1	GJAF	
COC(=O)c1cc2nc(/C=C\c3ccc(SC(F)(F)F)cc3)[nH]c2cn1	587125420	QHRPNOJUVCEJHS-DAXSKMNVSA-N	379.363	4.527	0	1	GJAF	
CCOc1cc(/C=C\c2nc3cc4c(cc3[nH]2)OCCO4)ccc1OC(F)F	587131053	UGUHSAGWDJKCFE-XQRVVYSFSA-N	388.370	4.505	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@H]2c2cccnc2)[C@H]1c1ccc(F)cc1	587333196	BOBGKDDTEUCYFD-SSPYTLHUSA-N	389.426	4.992	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(Br)c(Cl)c1)[C@@H](C2)C3=O	587410971	APUAIIBECWKRDV-SGTLLEGYSA-N	393.664	4.774	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)[C@@H](C2)C3=O	587420257	JJTITLVDLGPEHY-GTNSWQLSSA-N	386.728	4.995	0	1	GJAF	
CCCCc1nc2cccc([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2o1	587435680	IIRFYXOZQCGOFT-MWTRTKDXSA-N	377.440	4.842	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cn([C@@H](C)C(=O)O)c3ccccc13)CC2=O	587474415	DNHNGXMCEXHVFC-ZSEKCTLFSA-N	393.439	4.652	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCc3cc(OC)c(OC)cc31)CC2=O	587485160	ZUEXYMWEFVKIDM-QHCPKHFHSA-N	382.456	4.559	0	1	GJAF	
O=C1C[C@H](c2ccc(COCC(F)(F)F)o2)Oc2c1ccc1c2CCCC1	587501237	RLVCDPUEQYJCSY-GOSISDBHSA-N	380.362	4.944	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCc1ccc(Cl)cc12	587552385	QYVCKCNHZBJVLL-DENIHFKCSA-N	378.811	4.849	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCc1ccccc1)C(F)F	587554062	GRBVZJZXMGERIK-CVDCTZTESA-N	396.389	4.991	0	1	GJAF	
COc1ccc(CC[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587775103	ZBNVPDVDORDDIG-VOJFVSQTSA-N	393.300	4.508	0	1	GJAF	
CSC[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587845958	PBNDOUZWIHIJFA-KZULUSFZSA-N	380.326	4.729	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N3CCCC3)s2)N1	587850508	ZENMGGNCDRCWDS-ADLMAVQZSA-N	395.341	4.874	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nc3c(s2)CCCC3)N1	587859667	YCTUDQOQSALQGR-MGNBDDOMSA-N	395.341	4.721	0	1	GJAF	
O=C(O)/C=C/C=C/c1nc2cc(Br)c(OCc3ccccc3)cc2[nH]1	587965544	MSZDBSOVZWGULP-KBXRYBNXSA-N	399.244	4.558	0	1	GJAF	
COc1ccc(Br)c(-c2nc(Cc3c[nH]c4ccccc34)no2)c1	1857556920	UKHVSDBWLOTACH-UHFFFAOYSA-N	384.233	4.580	0	1	GJAF	
CC(=O)Nc1ccc(-c2cc(C(=O)O)cc(-c3ccc(NC(C)=O)cc3)c2)cc1	1857747608	LWZLXBPHZKHFNI-UHFFFAOYSA-N	388.423	4.636	0	1	GJAF	
CC[C@H]1CN(Cc2ccccc2)c2cc(-c3ccc(O)nc3)ccc2N1C(C)=O	1857754783	KXMYDLYGILWBMQ-NRFANRHFSA-N	387.483	4.606	0	1	GJAF	
O=C(C[C@H]1C(=O)N(c2ccccc2)C[C@@H]1Cc1ccccc1)Nc1ccccc1	36382914	KSWBLSIDSYZISA-NZQKXSOJSA-N	384.479	4.537	0	3	GJAF	
COc1cc(O)c(-c2ccc(OC)c3c(O)cc(C)cc23)c2c1[C@H](C)N[C@@H](C)C2	1858760	AFHOBLZGERHVHS-KBPBESRZSA-N	393.483	4.839	0	1	GJAF	biogenic
C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(O)ccc4n3)[C@H]12	3940297	YPNODZIAJGDHPN-ULELBSKOSA-N	377.484	4.958	0	1	GJAF	
O=C(Cc1ccccc1)Nc1nc(-c2ccc(Br)s2)cs1	6495864	MKMFOMNYYSNOEE-UHFFFAOYSA-N	379.304	4.815	0	1	GJAF	
CC(=O)N1CCC(=C2c3cc(Cl)c(Cl)cc3CCc3cccnc32)CC1	13861065	JMNWUROIQQVCMZ-UHFFFAOYSA-N	387.310	4.931	0	1	GJAF	
CCCC(=O)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N)cc1	29039036	HQSSSERWJSRBQY-UHFFFAOYSA-N	387.483	4.604	0	1	GJAF	
CC(C)=CC[C@@H](C(N)=O)N(Cc1ccccc1)Cc1cc(-c2ccccc2)on1	29553400	UYHCSPMJGMNOIA-QFIPXVFZSA-N	389.499	4.554	0	1	GJAF	
O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1cc(F)c(F)c(F)c1	36351848	MNDHOGDVQLBGFO-UHFFFAOYSA-N	398.428	4.652	0	1	GJAF	
O=C(CSc1snnc1-c1ccc2ccccc2c1)Nc1nccs1	45256311	KJVWZOICQBNUOK-UHFFFAOYSA-N	384.511	4.546	0	1	GJAF	
CCN(CC)C(=O)CC[C@]1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21	72107760	GEFKGCGLIPFFLO-QHCPKHFHSA-N	393.918	4.957	0	1	GJAF	
COc1ccc(Oc2cc(NCc3cccc(C(F)(F)F)c3)ncn2)cc1	82068355	ZOLVOSANDASLLD-UHFFFAOYSA-N	375.350	4.908	0	1	GJAF	
Cc1sc(-n2nc(-c3ccccc3)c(C)c2-c2ccccc2)nc1C(=O)O	103249879	SEQNTTOUGDMQOG-UHFFFAOYSA-N	375.453	4.978	0	1	GJAF	
COc1ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)cc1O[C@H]1C[C@H]2CC[C@H]1C2	253634241	RJSXJUGBWBWHSB-JMERFSKESA-N	378.428	4.504	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cc(Br)cc(C)c2[nH]1	586916626	MWMJWROGVNVNCY-MGPUTAFESA-N	399.288	4.850	0	1	GJAF	
Cc1cc(C)c2[nH]c(CCC[S@@](=O)c3ccc(Br)cc3)nc2c1	586957777	BURMXLXYYCXNGR-HSZRJFAPSA-N	391.334	4.683	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2cc(Cl)cc(F)c2[nH]1	587043136	PBFOZWKTJFTUMK-CYBMUJFWSA-N	382.247	4.664	0	1	GJAF	
Clc1ccc(C2=C[C@@H](c3nc4cccc(Br)c4[nH]3)ON2)cc1	587076949	PUOASLFFHFFXSV-AWEZNQCLSA-N	376.641	4.596	0	1	GJAF	
FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2c(Cl)nccc2[nH]1	587091729	NMHHMLDSKGNXEF-UHFFFAOYSA-N	396.678	4.633	0	1	GJAF	
COC(=O)c1cccc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c12	587149571	ICSBUEHEBPHHAM-FQEVSTJZSA-N	394.377	4.796	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3)nc2c1	587162603	XPMKHIOSWYWZBR-OLZOCXBDSA-N	389.224	4.522	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3cccc(F)c32)[C@@H]1c1ccc(F)cc1	587334952	NGQAKAJJODCNOM-GGAORHGYSA-N	378.374	4.871	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3cc(O)ccc32)[C@H]1c1ccc(F)cc1	587350472	GUMCITIAIMMDKT-LADGPHEKSA-N	390.410	4.828	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(F)cc(Br)cc1Cl)O2	587380617	BAFYJUXCIZXDMI-CQSZACIVSA-N	384.632	4.839	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CC)(C1(c3ccccc3)CCNCC1)CC2=O	587482882	KCLJFXNDCCWRDI-RUZDIDTESA-N	393.527	4.780	0	1	GJAF	
COc1ccc([C@H]2C[C@]3(CCO2)CC(=O)c2ccc4c(c2O3)CCCC4)cc1	587535137	IVMTWSBKHIENER-VWNXMTODSA-N	378.468	4.830	0	1	GJAF	
CC(=O)n1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21	587575670	GFBLSOSSBWLHNP-ZJSXRUAMSA-N	399.402	4.710	0	1	GJAF	
Cc1ccc2c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn(C)c2c1	587580010	WPFRQWHXOZUXOW-QPPBQGQZSA-N	385.419	4.895	0	1	GJAF	
COc1ccc([C@H](C)[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587811087	VBYXQSSRKRVDRH-UYSIFFEZSA-N	378.285	4.976	0	1	GJAF	
COc1ccccc1CC(=O)c1nc2cc(Cl)c(OC(F)(F)F)cc2[nH]1	587932257	WTBJOKFBOMLTKS-UHFFFAOYSA-N	384.741	4.549	0	1	GJAF	
Cc1c([C@@]2(C)c3c(F)cccc3C[C@H]3CCCN32)cnn1-c1ccc(Cl)cn1	963102906	GJZHCFSMBONRFH-VGSWGCGISA-N	396.897	4.652	0	1	GJAF	
Cc1ccccc1-n1c(=O)c2c3c(sc2n2cnnc12)C[C@H](C(C)(C)C)CC3	1772613591	YXDWMVYIANAFDR-CQSZACIVSA-N	392.528	4.554	0	1	GJAF	
C[C@@H](O)CCCCCCCCCCCC/C=C\CCCC(=O)NCC(=O)O	1857590875	WPQUVSLZVSOABP-QXHGNLAOSA-N	383.573	4.976	0	1	GJAF	
CC1=C[C@H](CNC2CCN(C)CC2)[C@H](C(C)C)C[C@@H]1Cc1nc2ccccc2[nH]1	2356302092	LTTQDJIJRUAKOZ-SJBKTWHCSA-N	394.607	4.644	0	1	GJAF	
CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](O)[C@@H]([C@@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1	2356509526	SHODHJIHSJWYCM-LRBIMLRISA-N	375.597	4.501	0	1	GJAF	
COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNCC4CC4)C=C3C)[nH]c2c1	2356565917	QHMAEEPXIOPHFY-ZVDOUQERSA-N	381.564	4.968	0	1	GJAF	
COc1ccc(C2=C(c3ccc(OC)c(OC)c3)CN3CCCC[C@@H]3C2)cc1	61948175	JQFFTMOHPXWTOK-LJQANCHMSA-N	379.500	4.881	0	3	GJAF	
C[C@H]1CNc2cccc(N3CCN(CCCc4c[nH]c5ccccc45)CC3)c2C1	13674844	PEAYDJLRNGKNSM-LJQANCHMSA-N	388.559	4.527	0	1	GJAF	
Nc1nc(Nc2ccc(Cl)cc2F)c2cc(CCc3ccccc3)[nH]c2n1	40939231	KJOGVLRVAKVBOJ-UHFFFAOYSA-N	381.842	4.861	0	1	GJAF	
CC1CCN(c2ncc(C(=O)N[C@@H]3CCCC[C@H]3C)c(-c3ccccc3)n2)CC1	82132578	DOJLZJGWKXLZCG-WIYYLYMNSA-N	392.547	4.688	0	1	GJAF	
C[C@H]1C[C@H](C)CN(c2ncc(C(=O)N(C)C3CCCCC3)c(-c3ccco3)n2)C1	82142445	CCFIBKNTJWLLAZ-IRXDYDNUSA-N	396.535	4.624	0	1	GJAF	
Cc1[nH]c2ncccc2c1[C@H]1CCN(C(=O)C(C)(C)c2ccc(Cl)cc2)C1	84687130	MVTLFHFSFGMNSR-HNNXBMFYSA-N	381.907	4.818	0	1	GJAF	
O=C(O)c1ccccc1/C=C\c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	586881940	ZYZHWFXPPMCHRC-WAYWQWQTSA-N	382.725	4.984	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cc(C)cc(Br)c2[nH]1	586915344	CYZCESFUTSMWNU-VBKZILBWSA-N	399.288	4.850	0	1	GJAF	
O=C1c2ccccc2-c2c(CCOCc3ccccc3)cnc3ccc(O)c1c23	586990071	UUQHQHGZAKEYSB-UHFFFAOYSA-N	381.431	4.911	0	1	GJAF	
Nc1cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cc1N	587112733	YPIHCZQZWFNSAL-UHFFFAOYSA-N	388.315	4.550	0	1	GJAF	
C[C@@H](c1nc2cc(Cl)ncc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128435	AETVQZQJGNOZLH-BYPYZUCNSA-N	382.148	4.946	0	1	GJAF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cccc(C(=O)O)c3[nH]2)c(F)c1	587143856	BKGRGKOOKJSMJN-UHFFFAOYSA-N	390.370	4.741	0	1	GJAF	
CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2c(F)cnc(Cl)c2[nH]1	587192474	UMSFFJLSFKSMDF-HNNXBMFYSA-N	390.846	4.707	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3cnccc32)[C@@H]1c1ccc(F)cc1	587344458	GTVDPRFZYLLRMD-FYYLOGMGSA-N	375.399	4.517	0	1	GJAF	
COc1cc(-c2ccccc2)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC	587397723	AOEFFGFFSAUFOC-OAQYLSRUSA-N	389.451	4.968	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccc(-c4ccc(Cl)cc4)n1)[C@@H](C2)C3=O	587424233	YAHFSFOYCBUPLR-KSFYIVLOSA-N	377.827	4.899	0	1	GJAF	
C/C=C\C[C@@H]1C[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C[C@@H]1CC(=O)OC	587476991	DBUOJQAJAPQWPT-HNUMBHDRSA-N	386.488	4.604	0	1	GJAF	
CN(C)c1nc2ccccc2c(O)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587515001	ZODGWHADWZOPIL-FQEVSTJZSA-N	388.467	4.592	0	1	GJAF	
COc1ccc(OC)c2c1CCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587527590	XCAGHGSRQBMAJT-XMMPIXPASA-N	378.468	4.780	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc3cc(F)ccc3s2)N1	587734445	RMBPJFFUOIODIL-ZKANADHPSA-N	395.272	4.961	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C2=Cc3ccccc3OC2)N1	587833653	HAMODXBUWSUREL-MPBGBICISA-N	388.280	4.814	0	1	GJAF	
c1ccc(CCN[C@H]2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)C2)nc1	618012687	XBNVHNJUWIRBSP-QFIPXVFZSA-N	382.511	4.641	0	1	GJAF	
Cc1ccc([C@@]2(c3ccc(Cl)c(N)c3)c3ccsc3CCN2C(N)=O)cc1	962695910	CMOVBRUQSVKUPY-OAQYLSRUSA-N	397.931	4.521	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1ccc(F)cc1)c1cccc(F)c1	963603976	CURQYLZWAXSNCZ-OWJWWREXSA-N	395.449	4.808	0	1	GJAF	
CCOP(=O)(CCC(=O)Nc1cccc(OCc2ccccc2)c1)OCC	1772629122	SVAJCCJDEFRTJQ-UHFFFAOYSA-N	391.404	4.860	0	1	GJAF	
Cc1ccc(CN2[C@H]3CCC[C@H]2CC(NC(=O)Nc2cccc(F)c2)C3)cc1	1370614	CYWSUVZPOIZCRQ-VXKWHMMOSA-N	381.495	4.841	0	3	GJAF	
CC1=NN(c2ccc(C)cc2)[C@@]2(C1)SCC(=O)N2c1nc2ccccc2s1	1082384	VYYKFCUKEMHPFX-FQEVSTJZSA-N	394.525	4.625	0	1	GJAF	
O=C1CN(C(=O)c2cccc(Cl)c2)[C@H](c2ccccc2)c2cc(F)ccc2N1	2724736	SSIIBXGMQQYNBU-OAQYLSRUSA-N	394.833	4.663	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccccc2)[C@H]1C(=O)NCc1ccccc1N	4080417	HHLDMTHBWQFBMB-FCHUYYIVSA-N	379.504	4.599	0	1	GJAF	
Cc1ccc2c(Sc3ccc(Cl)cc3)c(C(=O)N3CCOCC3)[nH]c2c1	6798803	NRSZRXOTKJBDMR-UHFFFAOYSA-N	386.904	4.753	0	1	GJAF	
CCS(=O)(=O)Nc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1C	26280471	BWDOSZCEEIQXJI-UHFFFAOYSA-N	394.540	4.963	0	1	GJAF	
CCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1	26963644	UYBDXIMPPOMYJD-UHFFFAOYSA-N	384.480	4.842	0	1	GJAF	
Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccccc4F)c3)c12	28885245	RWFCICUMOBGFIY-UHFFFAOYSA-N	388.446	4.964	0	1	GJAF	
O=C(CCCC1CCN(Cc2ccc(Br)cc2)CC1)c1ncco1	29126419	IUXMSXOFTLPHFI-UHFFFAOYSA-N	391.309	4.702	0	1	GJAF	
CCCCCCN[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C[C@@H]1O	40953983	WZRUYXWBEPIEMZ-UMTCVLDUSA-N	391.640	4.899	0	1	GJAF	
Cc1ccc(CN2CCC(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1	42890273	VRVONDCSZOZMRU-UHFFFAOYSA-N	391.342	4.944	0	1	GJAF	
N[C@@H](CCN1CCC[C@H]1c1nc(-c2ccccc2)co1)Cc1ccccc1F	45245242	FMBSIBZLTQGXGT-UGKGYDQZSA-N	379.479	4.578	0	1	GJAF	
CC(C)n1cnc2c(NCc3ccccc3)cc(OCC3CCNCC3)cc21	66103445	AJOJEOUYYMJHHA-UHFFFAOYSA-N	378.520	4.608	0	1	GJAF	
CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1N[C@H](C)CN(C)C	72177683	BIAKCZGGQHGNJY-GFCCVEGCSA-N	381.351	4.937	0	1	GJAF	
CCC(O)(CC)CCCCC12CCC(COCC[C@H](O)CCO)(CC1)CC2	82152358	ZMVGBVYGKZHBGH-ITAUSPCMSA-N	384.601	4.589	0	1	GJAF	
Cc1ccc([C@](Cc2ccccc2)(SC[C@H](N)C(=O)O)c2ccccc2)cc1	84706029	JQBVPOFOTJWHFA-LADGPHEKSA-N	391.536	4.626	0	1	GJAF	
CCCCN(CCCC)CCCn1cnc2c3cc(OC)ccc3nc-2c1O	103533834	BEZOIIQOMMCYSV-UHFFFAOYSA-N	384.524	4.543	0	1	GJAF	
CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2cccc(C)c2)cn1	144796038	MHWAJESHXFEOOW-UHFFFAOYSA-N	389.459	4.527	0	1	GJAF	
CC1=C(c2nc(-c3ccc(C)cc3)cs2)[C@@H](c2cccc(O)c2)NC(=O)N1	145335254	RFOILBXTIMXUOT-LJQANCHMSA-N	377.469	4.609	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCC(=O)N1Cc1cccc(-c2ccccc2)n1	167331814	PQZCENOFLMMCII-HXUWFJFHSA-N	388.467	4.630	0	1	GJAF	
CC(=O)O[C@H]1C[C@H](C)[C@@]2(CC[C@](C)(CC(=O)O)O2)[C@]2(C)CCCC(C)(C)[C@@H]12	238757358	BZLNSRWWLIAZSP-XMMFWDOBSA-N	380.525	4.573	0	1	GJAF	
COc1ccc(OC(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C[C@H]3CC[C@H]2N3C)cc1	253641825	UHKQIPANFISESU-QYRPDUKASA-N	385.891	4.521	0	1	GJAF	
CCCC[C@@H]1CN2[C@H](c3ccc(Br)cc3)[C@@H](C)CC[C@@H]2C(=O)O1	253947004	DGYXEKWZWITCNQ-LIRZEXBASA-N	380.326	4.706	0	1	GJAF	
CCc1oc2ccccc2c1-c1nc2cc(I)cnc2[nH]1	586903302	IQSXFUFFJFGZMI-UHFFFAOYSA-N	389.196	4.538	0	1	GJAF	
Cc1c(-c2ccc3c(c2)OCO3)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586992393	WQMLXRXDRUICFL-UHFFFAOYSA-N	381.387	4.856	0	1	GJAF	
O=C(O)c1cccc2nc(COc3ccc4ccccc4c3Br)[nH]c12	587000069	FEUIAMRHLDMPEN-UHFFFAOYSA-N	397.228	4.756	0	1	GJAF	
FC(F)(F)c1cnc2[nH]c(-c3nc(Br)sc3C3CC3)nc2c1	587012167	HAMZIULHZDVEAY-UHFFFAOYSA-N	389.200	4.740	0	1	GJAF	
NC(=O)c1cccc2[nH]c(-c3ccc(COc4ccccc4Cl)cc3)nc12	587063200	HVBJVXXNHIERDD-UHFFFAOYSA-N	377.831	4.561	0	1	GJAF	
Cc1cccc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c12	587113834	MJSUEXUBFNHADS-UHFFFAOYSA-N	379.407	4.762	0	1	GJAF	
O=C(c1nc2ncc(C(F)(F)F)cc2[nH]1)c1c(Cl)ccc(F)c1Cl	587133570	UCNZQQAEAIDILP-UHFFFAOYSA-N	378.112	4.654	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1	587134603	NTWGJNZGQGBWQX-XQRVVYSFSA-N	396.315	4.534	0	1	GJAF	
Fc1ccc(-c2cn3c(Cc4nc5cc(F)c(F)cc5[nH]4)csc3n2)cc1	587165778	DOZMPCMSDYDIFY-UHFFFAOYSA-N	384.386	4.947	0	1	GJAF	
CC1(C)[C@@]2(N)CC[C@@]1(C)[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587329813	APUSGVQGCILLMR-OTUUDDROSA-N	395.474	4.557	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(OC)c(OC(C)C)cc1Cl)[C@@H](C2)C3=O	587419370	CMSNIQHZCJAYAP-LHSJRXKWSA-N	388.847	4.633	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCc1ccccc1)C(F)F	587554060	GRBVZJZXMGERIK-AUSIDOKSSA-N	396.389	4.991	0	1	GJAF	
CC[C@H](C)c1ccc2[nH]c(-c3cc(NC(C)=O)ccc3O)c(CC(=O)O)c2c1	587643667	VYGIIJBLCDXCDU-LBPRGKRZSA-N	380.444	4.640	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c(F)cc(F)cc2F)N1	587723856	YRFJTGKFJSAKLO-WNWIJWBNSA-N	388.202	4.803	0	1	GJAF	
CCn1ncc([C@]2(C(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587763275	ITOUBDOQTVNWIQ-HXPMCKFVSA-N	394.332	4.547	0	1	GJAF	
Cc1nn(C2CCCC2)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587763953	NMTWCDOHYHUZIF-WYRIXSBYSA-N	392.316	4.832	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cnccn3)cc2)N1	587771659	CESRTUWVBMHCRG-FKIZINRSSA-N	398.279	4.669	0	1	GJAF	
CCOc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587800577	GUZARHFXPXYEED-CWTRNNRKSA-N	378.285	4.785	0	1	GJAF	
CCc1ccc(OC)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587806170	INJVEDGMPLLOOW-NSPYISDASA-N	378.285	4.783	0	1	GJAF	
COc1cccc2c1[C@@]1(CCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587808015	MSSBEOTWVHHZDA-YUNKPMOVSA-N	390.296	4.711	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CSCCc3ccccc32)N1	587858136	YDBHQEMXZZAAIH-HXPMCKFVSA-N	392.337	4.655	0	1	GJAF	
C[C@H]1CCc2cc(-c3ccc(Cl)nc3)ccc2N1C(=O)c1ccc(O)cc1O	653679177	PWDYOVIZDCYFRZ-ZDUSSCGKSA-N	394.858	4.795	0	1	GJAF	
CC(C)Cc1ccc([C@H](C)c2nnc3n2N=C(c2ccccc2)CS3)cc1	653773182	IFMHBJLRTFEPOR-INIZCTEOSA-N	376.529	4.987	0	1	GJAF	
CCOC(=O)[C@H](CC(C)(C)C)[C@H]1c2ccsc2CCN1Cc1cccn1C	962369336	CWAAZCIHVLLWQQ-UYAOXDASSA-N	388.577	4.802	0	1	GJAF	
Cc1ccc(C)c([C@]2(CCCCCC(=O)O)NCCc3c2c(C(C)C)nn3C)c1	962914147	CLYJFLYTVOWPEF-DEOSSOPVSA-N	397.563	4.585	0	1	GJAF	
COc1ccc([C@]2(c3ccnc(C)c3)c3ccc(F)cc3C[C@@H]3CCCN32)cc1	963113149	SDCLMRYDQHCJEW-DHLKQENFSA-N	388.486	4.850	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1ccc(SC(F)F)cc1	963607145	JFFQWFATGATUJZ-FKIZINRSSA-N	379.472	4.816	0	1	GJAF	
C[C@@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(F)c(Cl)c1)c1ccccc1	1857572473	GBOJQLWUINHAMW-PIGZYNQJSA-N	378.856	4.600	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1[C@@H]1CCCOC1	1857652750	ROMPKXPVBSSMQO-HSZRJFAPSA-N	382.548	4.771	0	1	GJAF	
CC(C)[C@@H]1CC[C@]2(C)C1=CC[C@]1(C)[C@@H]2C[C@H](O)[C@]2(C)[C@H]3O[C@@](C)(CC[C@H]12)[C@@H]3O	2356325277	NLVZPTYDJZNGCY-UIYUVZRASA-N	388.592	4.711	0	1	GJAF	
CC=C(C)C(=O)OCc1c2c(c(OC)c3occc13)C=C[C@@H](OC(C)=O)[C@H]2C	2356545981	VHROMCDANKGQDY-FZKQIMNGSA-N	384.428	4.513	0	1	GJAF	
COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1cc(OC)cc(OC)c1	13680316	SLDXDWUAXRKFSR-UHFFFAOYSA-N	377.849	4.776	0	1	GJAF	
Cc1ccc(C)c(C(=O)Nc2cc(Br)c(O)c(Br)c2)c1	40424107	QBUUYWLCPVRJLG-UHFFFAOYSA-N	399.082	4.786	0	1	GJAF	
O=C(O)C1CN(Cc2ccc(-c3cc4cc(N5CCCCC5)ccc4o3)cc2)C1	66065877	QTTFXOIJPBIYRF-UHFFFAOYSA-N	390.483	4.607	0	1	GJAF	
Cc1c(Cl)cccc1Oc1cccn2c(C34CCC(N)(CC3)CC4)nnc12	72107353	VISNQOFMPWSFDT-UHFFFAOYSA-N	382.895	4.787	0	1	GJAF	
COCCc1nc(CN[C@H]2CC[C@@H](F)C2)n(C(C)C)c1-c1ccc(Cl)cc1	96307646	ZTCQDGJUOYNCFZ-MSOLQXFVSA-N	393.934	4.954	0	1	GJAF	
CC(=O)c1c(N(CCCF)S(=O)(=O)c2ccccc2)sc2ccccc12	115234120	AZYLGTNTHYQWNW-UHFFFAOYSA-N	391.489	4.659	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@H](c2ccccc2)[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1	169724253	HVZRBLSNGKQSDS-MSOLQXFVSA-N	382.826	4.695	0	1	GJAF	
CC[C@@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1	205438842	ZOBHMCJHEBCIDO-QGZVFWFLSA-N	379.435	4.903	0	1	GJAF	
CC(=O)C(C(C)=O)c1ccccc1-c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1	586882318	NJMPDCUXSCQKMZ-UHFFFAOYSA-N	396.446	4.723	0	1	GJAF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(OC(F)(F)F)cc2[nH]1	586964436	ZNSILXPGKRCSFZ-GFCCVEGCSA-N	384.383	4.509	0	1	GJAF	
Clc1ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c1	586999376	YWHQKELFOPRZTE-RJRFIUFISA-N	377.625	4.878	0	1	GJAF	
Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cccc(F)c3[nH]1)N2	587031188	MCJCOIAIFZQBMX-SRMXYGTFSA-N	388.493	4.829	0	1	GJAF	
O=Cc1cccc(-c2ccc(Cl)c(-c3nc4cc5nc(O)[nH]c5cc4[nH]3)c2)c1	587050306	NWMPLPPVOVOXAN-UHFFFAOYSA-N	388.814	4.945	0	1	GJAF	
COc1ccc(-c2nc3c(C)c(Br)cnc3[nH]2)c(C(F)(F)F)c1	587095473	GASOPOAWKJXWRT-UHFFFAOYSA-N	386.171	4.723	0	1	GJAF	
Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2cnccc2[nH]1	587122856	ZUNBHMJPZLQNJB-UHFFFAOYSA-N	376.363	4.955	0	1	GJAF	
O=C(O)c1cc(F)cc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c12	587148688	DJIACBGNWHRIBJ-IBGZPJMESA-N	379.366	4.741	0	1	GJAF	
CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cccc(Cl)c2[nH]1	587198823	RJTFJWJLUJRUKR-UHFFFAOYSA-N	376.847	4.742	0	1	GJAF	
CC1(C)COC2(CCc3nc4cccc5c4c(c3C2)-c2ccccc2C5=O)OC1	587209649	RMKMBZKTSMUPHU-UHFFFAOYSA-N	385.463	4.704	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1nc(C(C)C)cs1)[C@@H](C2)C3=O	587448692	BJCUVOXOXYIKLJ-SBUREZEXSA-N	391.492	4.966	0	1	GJAF	
C[C@]1(c2cccc(OCCCC(=O)O)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587521523	IBYQNFMWVXSALN-XMMPIXPASA-N	394.467	4.690	0	1	GJAF	
Cc1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnn1-c1ccccc1	587581798	MWGPYUSVCASKES-QPPBQGQZSA-N	398.418	4.589	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(N2CCCC2)c1	587592670	IJTKFTWOERXUDW-XUZZJYLKSA-N	387.435	4.695	0	1	GJAF	
COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1	587599953	JHSMYNYIONASNQ-OFNKIYASSA-N	376.408	4.586	0	1	GJAF	
COc1cccc(Cl)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587692119	JVXSUCVJKQUOQL-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
CC[C@]1(c2ccnc(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587706258	PGVYNLLWUIOVSI-BMLIUANNSA-N	383.692	4.824	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2N2CCCC2)N1	587768727	VZNLGWBKRTXLQC-RBZFPXEDSA-N	389.312	4.812	0	1	GJAF	
CO[C@H](c1ccccc1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587794976	PSRXYMDDQMXHMR-QQGDVQBRSA-N	378.285	4.725	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@]1(C)[C@@H](O)c1cccc(Cl)c1	962378555	YSJNHXZJLRSHLG-LEWJYISDSA-N	386.948	4.747	0	1	GJAF	
Cc1ccccc1-n1c(=O)c2c3c(sc2n2cnnc12)C[C@@H](C(C)(C)C)CC3	1772613590	YXDWMVYIANAFDR-AWEZNQCLSA-N	392.528	4.554	0	1	GJAF	
O=C1[C@@H]2C=CC=C[C@@H]2[C@H](c2cc(F)cc(Cl)c2)N1c1ccc2nc[nH]c2c1	1772623185	XBRHGRZGNNUVTI-QKLQHJQFSA-N	379.822	4.802	0	1	GJAF	
CCCc1ccc(-c2ccc(N(CCN)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1	1857564014	CMGUWEPAIXBAMS-DNQXCXABSA-N	399.538	4.797	0	1	GJAF	
Fc1ccc2[nH]cc(CCCN3CCN(c4nsc5ccccc45)CC3)c2c1	1857574493	JEVQGJKCQNMIHY-UHFFFAOYSA-N	394.519	4.672	0	1	GJAF	
O[C@H](CCN1CC=C(c2ccc(F)cc2)CC1)c1ccc(Br)cc1	1857633045	SWERKTJATRGUNT-HXUWFJFHSA-N	390.296	4.801	0	1	GJAF	
N[C@@H](Cc1ccc(F)cc1)c1csc(Nc2ccc(C(F)(F)F)cn2)n1	61930361	AMJURJHHSHMXSR-ZDUSSCGKSA-N	382.386	4.682	0	3	GJAF	
COc1ccc(Cn2cnc3cnc(Nc4cccc(Cl)c4)cc32)cc1OC	82082892	MJUZMJYLXUAGKV-UHFFFAOYSA-N	394.862	4.894	0	3	GJAF	
Cc1ccc(NC(=O)c2cccnc2C)c(C(=O)Nc2ccc(Cl)cc2)c1	13487517	OZHIJMYHRRHABN-UHFFFAOYSA-N	379.847	4.856	0	1	GJAF	
O=C(O)C[C@@H](Sc1ccc(NC(=O)Cc2ccccc2)cc1)c1cccnc1	13589320	ZQGGJIWJOYVSRC-HXUWFJFHSA-N	392.480	4.571	0	1	GJAF	
CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC)cccn12	13801059	CYZWFVRYWHORJS-UHFFFAOYSA-N	398.938	4.888	0	1	GJAF	
c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CC4)CC2)cc1	13863626	VXTOUZSUPQQPPE-UHFFFAOYSA-N	398.554	4.956	0	1	GJAF	
COc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3ccc[nH]3)C2)cc1	28653582	PYGUTGPRQBDIHV-HXUWFJFHSA-N	376.485	4.571	0	1	GJAF	
Clc1ccc([C@]2(Cn3ccnc3)OC[C@H](c3ccccc3Cl)O2)cc1	28768353	BVUVNIZFPSAPMI-RTBURBONSA-N	375.255	4.831	0	1	GJAF	
CCc1cc2ccccc2n(Cc2nc3ccccc3n2CCCCF)c1=O	28824448	OOIUDXRPYLPBHR-UHFFFAOYSA-N	377.463	4.712	0	1	GJAF	
CCCOC(C(=O)O[C@@H]1CC[C@@H]2CC[C@H]1N2C)(c1ccccc1)c1ccccc1	29469811	HKGIWDBWRYKYTC-YTFSRNRJSA-N	393.527	4.525	0	1	GJAF	
C[C@H](Cc1ccccc1)NC1CN(C2c3ccccc3CCc3ccccc32)C1	39236470	WWXDUDUNQRETNL-HXUWFJFHSA-N	382.551	4.780	0	1	GJAF	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1cccc(Cl)c1	40422926	PWNHDVZZHWUYBN-RHSMWYFYSA-N	393.314	4.546	0	1	GJAF	
CN1CC[C@H](NC(=O)Nc2cccc3[nH]ncc23)c2cccc(C(C)(C)C)c21	66077954	XGZRRBPKFSGZBB-SFHVURJKSA-N	377.492	4.563	0	1	GJAF	
CC(=O)NCCC1=C(c2csc3ccccc23)Cc2ccc3c(c21)CCO3	71319440	FCGPIMDMDIPLSK-UHFFFAOYSA-N	375.493	4.829	0	1	GJAF	
COc1cccc(OC)c1CNCc1coc(-c2ccc(C(C)(C)C)cc2)n1	72180958	OSOVZZQALDZXQO-UHFFFAOYSA-N	380.488	4.946	0	1	GJAF	
O[C@H](c1cccc(OCc2ccccc2)c1)c1nnc(Nc2ccccc2)s1	82078671	OGBKGEKHLMGKOL-HXUWFJFHSA-N	389.480	4.942	0	1	GJAF	
COCCNc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2ccco2)n1	82166300	XMQXCYKFUOIBOR-UHFFFAOYSA-N	378.457	4.585	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@H](c2ccccc2)[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1	169724271	LVSQCFHJTJHJOZ-ROUUACIJSA-N	398.388	4.921	0	1	GJAF	
COc1ccc(C(c2ccc(OC)c(OC)c2)[C@H](C)[C@H](C)CCO)cc1OC	238762452	PLIRGXSBVYCXHC-HZPDHXFCSA-N	388.504	4.508	0	1	GJAF	
C/C=C1\C([C@]2(C)CCCC(C)(C)C2)=CC[C@H]2[C@@H]1[C@H](OC(C)=O)O[C@@H]2OC(C)=O	238763164	APJJJQRQXHYHMQ-RSXXHTISSA-N	390.520	4.910	0	1	GJAF	
COc1ccc2c(C)c(CCc3nc4cc(C)cc(F)c4[nH]3)c(=O)oc2c1C	586918521	NJGDJPLNFBSNJG-UHFFFAOYSA-N	380.419	4.527	0	1	GJAF	
C[C@H](c1nc2ccc(Cl)nc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128459	ARIUPGCKJNUAMG-SCSAIBSYSA-N	382.148	4.946	0	1	GJAF	
C[C@@H](c1nc2ccnc(Cl)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128633	CYAWHWDJKPYJRA-BYPYZUCNSA-N	382.148	4.946	0	1	GJAF	
O=C(c1csc2ccccc12)c1c(CO)oc2cc(Br)cnc12	587275921	HYGNNNBUIPEOBW-UHFFFAOYSA-N	388.242	4.528	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Br)c(Cl)c1F)O2	587380568	AUZPJLKRJBCLNS-CYBMUJFWSA-N	384.632	4.839	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OCCc4ccccc4)cc1)[C@@H](C2)C3=O	587439449	ATNICQQEKVQQMI-SQJMNOBHSA-N	386.447	4.805	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cnc(-c4ccc(Cl)cc4)s1)[C@@H](C2)C3=O	587452648	SIEPNWUPYZISLG-LIRRHRJNSA-N	383.856	4.961	0	1	GJAF	
O=C1CC(c2ccc(O)cc2)(c2ccc(O)cc2)Oc2c1ccc1c2CCCC1	587534061	VKLLKVOOLKOOEN-UHFFFAOYSA-N	386.447	4.886	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCOc1ccc(F)cc12	587569075	KCQMFHCBYBXNMP-NZQKXSOJSA-N	392.382	4.561	0	1	GJAF	
Cc1ccc(C)c2c1OCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587613479	YEIFSHHIVKZOGD-GBXCKJPGSA-N	388.419	4.649	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3c(F)ccc(F)c32)N1	587729281	GKDDQFDVVSZOEQ-YYSFKGJASA-N	382.223	4.590	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(F)c(F)cc32)N1	587734910	SNEAHVWZFKCYDA-LZVRBXCZSA-N	382.223	4.590	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(-c3cccs3)on2)N1	587856036	XNLOZBZVEHWRAT-HUTHGQBESA-N	393.281	4.928	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@@]2(C)CC(=O)Nc1ccccc1Br	963021589	JSRYQUSEXNOGMU-SFHVURJKSA-N	393.350	4.517	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1ccc(F)cc1)c1cccc(F)c1	963603974	CURQYLZWAXSNCZ-MYYSRTQBSA-N	395.449	4.808	0	1	GJAF	
O=C(CCCCCCNCc1ccc(O)c2ncccc12)Nc1ccccc1	1857562093	NTWWCSOOGZIOKF-UHFFFAOYSA-N	377.488	4.619	0	1	GJAF	
O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)c(F)c1	1857638323	ZHPZYPVHGSULBH-UHFFFAOYSA-N	381.278	4.528	0	1	GJAF	
COc1ccccc1CCn1cnc(-c2ccc(OC)c(OC)c2)c1C(C)C	95565537	OTQFUMHPQUDKDL-UHFFFAOYSA-N	380.488	4.942	0	3	GJAF	
CC(C)(C)c1cc(C(=O)[C@H]2Cc3ccccc3C(=O)O2)cc(C(C)(C)C)c1O	1657996	MHFQEJGIVNJHKK-LJQANCHMSA-N	380.484	4.952	0	1	GJAF	
Cn1c(O)c(C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)c(=O)c2ccccc21	3846516	JHIDKRIJVKWACH-JOCHJYFZSA-N	395.462	4.600	0	1	GJAF	biogenic
CCc1c(C)nc(OC)c(NC(=O)C(C)(C)C)c1[C@H](O)c1cc(C)cc(C)c1	27314910	WMVIOEPEKLPPHB-HXUWFJFHSA-N	384.520	4.644	0	1	GJAF	
COc1ccc(-c2cc([C@@H](O)[C@@H]3CCCCN3)c3cc(C)cc(C)c3n2)cc1	27523663	XDZNNUSPNIMQNU-XUZZJYLKSA-N	376.500	4.703	0	1	GJAF	
CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccc(-c2ccc(F)cc2)cc1	28468064	SCUOXTIJUJJJOD-JRFVFWCSSA-N	375.443	4.541	0	1	GJAF	
CSc1ccc(OCCCCCCN2CCN(c3ccncc3)C2=O)cc1	29400904	KQQJXQKSHXJKCC-UHFFFAOYSA-N	385.533	4.685	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	33820772	YGKAXBKDNMYWFU-FATIAYPPSA-N	390.564	4.686	0	1	GJAF	
O=C(CCCc1ccccc1)c1ccc(OC(F)F)c(O[C@@H]2CCOC2)c1	40864276	CJLADLUWBYRIOO-QGZVFWFLSA-N	376.399	4.661	0	1	GJAF	
Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)NC1CCCCC1	43204928	CTQMYZRBBXTDJI-GHTZIAJQSA-N	384.568	4.512	0	1	GJAF	
O=C(Nc1ccccc1Cl)Nc1cccn(Cc2ccccc2Cl)c1=O	64527495	XRQOOZGXLYWKNO-UHFFFAOYSA-N	388.254	4.847	0	1	GJAF	
COC(=O)[C@H]1C(O)=C2C(=Nc3ccccc3N[C@H]2c2ccc(C)s2)C[C@H]1C	100644271	JCYBJFBDNUIFMQ-JPJOULJCSA-N	382.485	4.937	0	1	GJAF	
CC[C@@H](C)Sc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1ccncc1	100703409	QPECKKIFNUIQAA-IAQYHMDHSA-N	382.489	4.682	0	1	GJAF	
COc1nc2nccnc2c(N[C@H](C)C(C)C)c1-c1c(F)cc(F)cc1F	103166709	LYUCDQCOHCTJIV-SNVBAGLBSA-N	376.382	4.574	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3c(F)c[nH]c4nccc3-4)nc3ccc(O)c1c23	586988320	JLOIFNJRMLOMIK-UHFFFAOYSA-N	381.366	4.786	0	1	GJAF	
Cc1c(Br)cnc2[nH]c(-c3cnc(Cc4ccccc4)s3)nc12	587020896	CHZKBHYODQVMHW-UHFFFAOYSA-N	385.290	4.743	0	1	GJAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc(I)cc3[nH]2)c1F	587150730	DWDIXHVNNQRQBO-QWRGUYRKSA-N	396.178	4.717	0	1	GJAF	
CNc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587341770	YLRCAFBWIIIDBT-JTHBVZDNSA-N	377.415	4.847	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3cccnc32)[C@@H]1c1ccc(F)cc1	587347173	OKDUVEIYMCVZPK-OFNKIYASSA-N	375.399	4.517	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N3CCCC3)cc1C(F)(F)F)O2	587380310	DFHLSVPXBQKOMP-IBGZPJMESA-N	390.405	4.903	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(-c3ccc(F)cc3)nc3sccn13)O2	587383991	IQZLSRAOPFIJIK-QGZVFWFLSA-N	393.443	4.799	0	1	GJAF	
CC1=C(c2ccccc2)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccc(O)cc2O1	587409168	QFPZYSBVMSDEGI-VWLOTQADSA-N	399.446	4.967	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(F)ccc1N(C)C1CCCC1)[C@@H](C2)C3=O	587428489	NHSQBGKRPSQERN-MBSDFSHPSA-N	381.447	4.702	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1coc3ccc(CC)cc3c1=O)CC2=O	587483595	FVULWFHUBADILS-OAQYLSRUSA-N	378.424	4.720	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(C(=O)O)[nH]c3ccc(C)cc13)CC2=O	587483610	NBZIPFYIGHJOCC-SFHVURJKSA-N	379.412	4.539	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(Oc3ncccn3)c1)CC2=O	587492055	WHGXGTDSANENPS-HXUWFJFHSA-N	376.412	4.634	0	1	GJAF	
CCOC(=O)[C@@H](C)[C@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3	587533192	UXKZOZUIBQOQSZ-PEBXRYMYSA-N	384.497	4.687	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1csc(-c2ccco2)n1	587609814	DPTYUDYYQXYHIX-PXNSSMCTSA-N	391.404	4.812	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2Br)N1	587677235	HJUVLDCRSFCEHC-XXFAHNHDSA-N	399.101	4.974	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCCF)cc2)N1	587721530	WJSSSKGYZSMEKP-HXPMCKFVSA-N	396.275	4.734	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(F)ccc(F)c2F)N1	587722348	YFYILBZYOTZCJI-QPFGOUBPSA-N	388.202	4.803	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3cccc(F)c23)N1	587738484	OSWCMAZGSGJGFY-YYSFKGJASA-N	377.232	4.832	0	1	GJAF	
COc1cc(C)c(CC[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cn1	587768119	CMQZEAALGIELND-KZULUSFZSA-N	393.300	4.508	0	1	GJAF	
COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1C	587811391	ZWOIYXFXZOGEJK-APBUJDDRSA-N	378.285	4.837	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc3c(s2)CCCC3)N1	587857734	MVCLMNBOYHZRJE-JDNHERCYSA-N	381.314	4.547	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cccc(C(=O)O)c1	587865843	LNOFKFUBGOGTHV-UHFFFAOYSA-N	376.334	4.655	0	1	GJAF	
COC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(OC)c(OC)c4)cc3)nc12	587928316	CPBCCPYCAKNHTB-UHFFFAOYSA-N	388.423	4.701	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4ccc(C(=N)N)cc4[nH]3)c2C)c(OC)c1	587930178	QQIXDDFTGDOYOS-UHFFFAOYSA-N	386.455	4.507	0	1	GJAF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	587960849	CGFJQOJHKMYKDM-YUMQZZPRSA-N	375.188	4.502	0	1	GJAF	
Fc1ccc2[nH]nc([C@@H]3c4ccccc4C[C@@H]4CN(c5ccccc5)CCN34)c2c1	962636644	IYHDVLYSMMJHNY-NLFFAJNJSA-N	398.485	4.538	0	1	GJAF	
COc1cc(NC(=O)N2CCc3sccc3[C@@H]2c2ccccc2)cc(OC)c1	1857561738	XFVVCCFUPHXUCI-NRFANRHFSA-N	394.496	4.945	0	1	GJAF	
CC(C)[C@@H](C(=O)NCc1ccccc1)N(C)Cc1ccc(Cl)c(Cl)c1	95567051	SMEKEIGFLNFGNP-IBGZPJMESA-N	379.331	4.766	0	3	GJAF	
O=c1c(-c2ccc(Cl)cc2)cccn1[C@@H](CN1CCCC1)c1ccccc1	13436592	XTHNRGZLGVFIMJ-QFIPXVFZSA-N	378.903	4.854	0	1	GJAF	
N=C(Cc1c(Cl)cccc1Cl)NC(=S)NCc1ccc(Cl)cc1	26375988	NOLQGTVTGRIETK-UHFFFAOYSA-N	386.735	4.831	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3	33820929	BCIMSGFSMGEVGY-HZNDWIEOSA-N	388.548	4.750	0	1	GJAF	
Nc1ncnc2snc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12	36338833	WPPDVRZORMAVOK-UHFFFAOYSA-N	396.863	4.633	0	1	GJAF	
CN(C)c1ccc(NC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1	40833961	JBBWKPBFDSILNT-UHFFFAOYSA-N	397.910	4.578	0	1	GJAF	
CN(CCN1CCCCC1)C(=O)N1CCC(c2ccc3ccccc3c2)CC1	40952445	LSWHUTHYJLFYOO-UHFFFAOYSA-N	379.548	4.557	0	1	GJAF	
C[C@H]1C[C@H](C)CN(c2ncc(C(=O)NCC3CCCCC3)c(-c3ccco3)n2)C1	82141966	VKDJIVCJXFQFPU-IRXDYDNUSA-N	396.535	4.529	0	1	GJAF	
Fc1ccc2[nH]cc([C@H]3CC[C@H](NC[C@@H]4COc5ccccc5O4)CC3)c2c1	101030948	FIUWSYFTOFHJOS-BPQIPLTHSA-N	380.463	4.763	0	1	GJAF	
COc1ccc2c(=O)c(-c3ccccc3)c(-c3ccccc3)oc2c1CC(=O)O	103263502	HEOFEDVOFYGEQB-UHFFFAOYSA-N	386.403	4.763	0	1	GJAF	
C/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1	103264135	LGTLOCBNEXITRB-XQNSMLJCSA-N	391.492	4.930	0	1	GJAF	
CCOC(=O)c1c(-c2cccs2)c(C)n2c1-c1cc(OC)c(OC)cc1CC2	144127631	WOUCVSDVOGFZPI-UHFFFAOYSA-N	397.496	4.942	0	1	GJAF	
Cc1cc(C)c2[nH]c(C[C@@H]3CC(=O)Oc4cccc(Br)c43)nc2c1	587003074	JYPZXVHQCOGKLS-GFCCVEGCSA-N	385.261	4.578	0	1	GJAF	
Cc1cc(Br)c2[nH]c([C@H]3CS[C@@H](Cc4ccccc4)N3)nc2c1	587039271	DNSQGXPVSBRNIJ-CVEARBPZSA-N	388.334	4.580	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1	587052187	YDEWHRWSBWWXRK-RYUDHWBXSA-N	395.311	4.934	0	1	GJAF	
COc1cc(-c2ccccc2)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC	587397720	AOEFFGFFSAUFOC-NRFANRHFSA-N	389.451	4.968	0	1	GJAF	
COC(=O)c1ccc(-c2ccccc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587399212	JVDVQRAQJMFOBT-JOCHJYFZSA-N	387.435	4.737	0	1	GJAF	
CCc1cccc2cc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c(Cl)nc12	587418784	CNHOKGPZUAHADC-QVKFZJNVSA-N	379.843	4.948	0	1	GJAF	
Cc1cc(C)c2c(c1)[C@@]1(CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608090	JMYQGNJQVILIJL-GBXCKJPGSA-N	388.419	4.649	0	1	GJAF	
CCCOc1ccccc1-c1[nH]c2c(c(Br)cc3n[nH]cc32)c1N	587623178	NBYINUPFIHIMOM-UHFFFAOYSA-N	385.265	4.845	0	1	GJAF	
COc1ccc(Cl)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587695633	OHTUZVAWSUGJCW-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)cc(C(=O)O)c2)N1	587699992	LEXFAQBNHIUHRV-PWJLMRLQSA-N	398.659	4.563	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3c(F)cc(F)cc32)N1	587738444	OLBXARQNRYQTNB-LZVRBXCZSA-N	382.223	4.590	0	1	GJAF	
CCOc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OC	587803121	WNENCYGGKSNTKV-ADLMAVQZSA-N	394.284	4.619	0	1	GJAF	
COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C	587811352	ZGFBGGKDEBRDDZ-BUXKBTBVSA-N	378.285	4.703	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3ncsc3c2)N1	587857902	NKQWPDPMJXFJOW-XLFHBGCDSA-N	377.282	4.822	0	1	GJAF	
O=C(Cc1ncc(C(F)(F)F)cc1Cl)n1nc2cc1Oc1ccc(F)cc1-2	587874416	ZLCHVCYSFGDPRS-UHFFFAOYSA-N	397.715	4.745	0	1	GJAF	
O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Oc1ccccc1	653816970	JFHWPQGVTQOIMA-VOTSOKGWSA-N	376.195	4.792	0	1	GJAF	
CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@@H](C(C)=O)[C@@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C	2356481818	ATAITAIVBBHZKI-POWBXFOBSA-N	387.608	4.573	0	1	GJAF	
CCC(C(=O)Nc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F	3189089	HNCFUTXRAUPWDA-UHFFFAOYSA-N	378.110	4.909	0	1	GJAF	biogenic
CCCCN(C)C(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1	6875838	PBGZFRCPCBGRBJ-LEWJYISDSA-N	398.572	4.943	0	1	GJAF	
CCCCNC(=O)Nc1nc(C)c(C(=O)Nc2c(C)cccc2Cl)s1	13587434	WKRXQQRDOWHITL-UHFFFAOYSA-N	380.901	4.587	0	1	GJAF	
COc1cc(CCNCCCCc2ccccc2)c(OC)cc1Br	13737377	OCEJXUHFWIUKKV-UHFFFAOYSA-N	392.337	4.621	0	1	GJAF	
COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1[C@@H](c1ccc(C)cc1)O2	26177093	PCEQNBCVZPRGRR-JOCHJYFZSA-N	395.480	4.524	0	1	GJAF	
O=C1NC(=O)c2c1c(-c1ccccc1C(F)(F)F)cc1[nH]c3ccc(O)cc3c21	34804207	LLSKCTDKJYZJNL-UHFFFAOYSA-N	396.324	4.596	0	1	GJAF	
CCN(C(=O)c1ccc(Cl)cc1)c1ccnc(N[C@@H](C)c2ccccc2)n1	49070360	HEUDJXAFQMJGKX-HNNXBMFYSA-N	380.879	4.970	0	1	GJAF	
CN(C)c1cccc(-c2c[nH]c(CNc3ccnc4cc(Cl)ccc34)n2)c1	95560065	RBMJDQMHOTYCDI-UHFFFAOYSA-N	377.879	4.956	0	1	GJAF	
CCn1cc(N2CCc3nc(-c4cccc5[nH]cc(C)c45)cc(C)c3C2)c(C)n1	169686050	URWGAHODXDKFPX-UHFFFAOYSA-N	385.515	4.934	0	1	GJAF	
CC(C)NC(=O)Nc1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1	203675599	RTWNTZHTOCVSLV-UHFFFAOYSA-N	377.473	4.624	0	1	GJAF	
CC(C)(C)Nc1nnc(-c2ccc3[nH]cc(-c4ncc(F)c(C5CC5)n4)c3c2)o1	204753946	MHDDMEQPCVULAB-UHFFFAOYSA-N	392.438	4.902	0	1	GJAF	
C[C@@H]1CN(CCc2cccs2)CC[C@H]1N(C(=O)c1ccco1)c1ccccc1	261079549	BLTSMIPUZBPCHW-WIYYLYMNSA-N	394.540	4.941	0	1	GJAF	
CC(=O)Nc1ccc(-c2ccc(-c3nc4c(C(=O)O)cc(C)cc4[nH]3)cc2)cc1	473109512	SOCJQIRXKWHKSS-UHFFFAOYSA-N	385.423	4.862	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(Cl)c(F)c(F)c2[nH]1	586917568	SYKRHMCYAVYBDS-NSPYISDASA-N	376.790	4.711	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3scc4c3OCCO4)nc3ccc(O)c1c23	586993918	LVYIZZUPNVNIHQ-UHFFFAOYSA-N	387.416	4.652	0	1	GJAF	
CCOC(=O)[C@H]1C[C@@H](C)Cc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O	587096590	FFIOVFCCWYEXNR-DJJJIMSYSA-N	385.463	4.984	0	1	GJAF	
Nc1c(-c2nc3cc(Cl)cc(Br)c3[nH]2)cnc2c(F)cccc12	587176829	UOEXIPWFBIGCHF-UHFFFAOYSA-N	391.631	4.915	0	1	GJAF	
CCn1ncc([C@]2(CC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587338343	CETXWXLNCKGVMS-GMAHTHKFSA-N	394.446	4.721	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1c(C(C)C)nn3ccccc13)(C(C)C)O2	587395142	OXCAKJRWXAAIFI-QHCPKHFHSA-N	377.488	4.865	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(Cl)cc(Br)c1)[C@@H](C2)C3=O	587417108	IQUVKPOOKDQHBS-SUMWQHHRSA-N	379.637	4.600	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)(c1c(F)cccc1F)[C@@H](C2)C3=O	587422539	FEBPIBMOKTYMHK-XDHUDOTRSA-N	392.401	4.973	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cccc(Br)c1)CC2=O	587457346	HCRVBZQYMRUKGF-IBGZPJMESA-N	375.262	4.988	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1c[nH]c(C(=O)O)c1)(C1CCCCC1)CC2=O	587480583	DHCUYRJTLDTJKI-QHCPKHFHSA-N	397.471	4.812	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1cc(C)ccc1C)CC2=O	587488493	KBTXCPYYFANCIF-HSZRJFAPSA-N	382.456	4.687	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1nc(C)c(Br)s1)CC2=O	587493436	HJMXGILEZWQGOD-CYBMUJFWSA-N	382.279	4.579	0	1	GJAF	
O=C1C[C@@H](c2cc(Br)cc(F)c2O)Oc2c1ccc1c2CCCC1	587509830	XBFZZJPBXXEGQL-KRWDZBQOSA-N	391.236	4.879	0	1	GJAF	
Cc1cnc(O)n1-c1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587512524	OSCOEODWFJGHBQ-DEOSSOPVSA-N	388.467	4.646	0	1	GJAF	
CC(C)c1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O	587609258	NYIPKKKDULEABI-AUSIDOKSSA-N	376.408	4.924	0	1	GJAF	
CCOC(=O)c1c(-c2cc(F)c(Cl)nc2Cl)[nH]c2c(C(=O)O)cccc12	587638239	UJBAMRDUMZUUBZ-UHFFFAOYSA-N	397.189	4.551	0	1	GJAF	
Cc1ccc(F)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1F	587719729	QNQVAYGRBAIZNP-MLCYQJTMSA-N	384.239	4.973	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CSCc3c(F)cccc32)N1	587740080	WCOCQDGFCLDICO-YPMLDQLKSA-N	396.300	4.752	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(C)(C)C)nc2)N1	587773685	RFZRWESMOWEJKY-BBATYDOGSA-N	377.301	4.904	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(-c3ccccc3)no2)N1	587796852	QULGTTLFDFUCDW-WLRWDXFRSA-N	387.252	4.867	0	1	GJAF	
CCOc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OC	587802671	SZYPGRGOUZYRBC-ADLMAVQZSA-N	394.284	4.619	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4c(C)cnc(Cl)c4[nH]3)c(O)c2)cc1OC	587926374	GMCOHORQFFRQAM-UHFFFAOYSA-N	395.846	4.977	0	1	GJAF	
COc1ccc(C2(c3nc4cc5c(cc4[nH]3)OCCCO5)CC3(CCC3)C2)cc1	587934531	CHGGSWQIEMXIPD-UHFFFAOYSA-N	390.483	4.983	0	1	GJAF	
CC(C)C(=O)C[C@]1(C(F)(F)F)NC2(CC2)Cc2ccc(Br)cc21	961618350	ZXEWAHACJXWKLN-INIZCTEOSA-N	390.243	4.500	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1cc(-c3ccc(C)cc3)no1)N(C)[C@@H](C)C2	962636665	SRKZJMQTOJMUAA-NYHFZMIOSA-N	378.472	4.633	0	1	GJAF	
O=C(C[C@]1(C(F)(F)F)NCCc2cc(-c3ccccc3)ccc21)C(F)(F)F	962662893	GJVXKBZTMMHVKG-KRWDZBQOSA-N	387.323	4.778	0	1	GJAF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@H]2C[C@H]1CCCCC12OCCO2	962694462	DLPKLCUYRNAHJB-LZJOCLMNSA-N	391.552	4.554	0	1	GJAF	
COc1ccc(C)cc1[C@@]1(CCCC(=O)O)c2ccc(F)cc2C[C@@H]2CCCN21	963102748	NHPSJDSHZIRMAR-YADARESESA-N	397.490	4.662	0	1	GJAF	
COc1ccc(NC(=O)c2ccc3c(Cl)cc(Cl)c(O)c3n2)cc1OC	1857559839	YIEYSHXDLVSFEL-UHFFFAOYSA-N	393.226	4.517	0	1	GJAF	
COc1ccccc1C1=N[C@@H](c2ccccc2OC)[C@@H](c2ccccc2OC)N1	1857569260	NZSQIKOJEVCNCA-ZRZAMGCNSA-N	388.467	4.545	0	1	GJAF	
COc1c(C)cc([C@@H](O)c2nc(-c3ccccc3C(F)(F)F)c[nH]2)cc1C	61905283	MDFBWLUCKJILBW-QGZVFWFLSA-N	376.378	4.803	0	3	GJAF	
COc1cccc2cc(C(N)=O)/c(=N/c3ccc(Oc4ccccc4)cc3)oc12	4177457	XSAAWDFYJGVFCC-BZZOAKBMSA-N	386.407	4.565	0	1	GJAF	
O=C(NCC[C@H]1CCCc2ccc(O)cc21)c1ccc(OC(F)(F)F)cc1	29040741	KSORVZSXHHITEB-CQSZACIVSA-N	379.378	4.531	0	1	GJAF	
CCCN(CCC)[C@H]1COc2c(cccc2C(=O)c2ccc(C(C)=O)cc2)C1	29341139	GDCQIEHJIRJTNW-OAQYLSRUSA-N	379.500	4.546	0	1	GJAF	
CCCCn1nc(CC)c2c1-c1nnc(-c3scc(C)c3Cl)n1CC2	40576445	GLTIOOWYKGKJST-UHFFFAOYSA-N	375.929	4.751	0	1	GJAF	
O[C@](c1ccc(Cl)cc1)(c1cccnc1)c1ccc(Br)cc1F	72101538	NDHDCYYILNODGS-GOSISDBHSA-N	392.655	4.921	0	1	GJAF	
O=c1[nH]c(=S)[nH]c(CCc2ccccc2)c1Cc1c(O)ccc2ccccc12	72171740	GXOXXSFCYUXJNV-UHFFFAOYSA-N	388.492	4.667	0	1	GJAF	
c1cc(N2CCN([C@H]3CC[C@@H](c4c[nH]c5ccccc54)CC3)CC2)c2nc[nH]c2c1	101181259	MBJMKBASUQRTPR-WGSAOQKQSA-N	399.542	4.893	0	1	GJAF	
CCO/C(O)=C1\C(C)=NC(=S)N[C@H]1c1ccc(-c2ccc(Cl)cc2)o1	103349477	OTILIJDPGGEYDH-UYTDBDHRSA-N	376.865	4.796	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCCC(=O)N1Cc1cccc(OC(F)F)c1	166982299	NARHBIYXYMDLPF-INIZCTEOSA-N	391.414	4.559	0	1	GJAF	
O=C(O)c1ccc2nc(-c3ccc4[nH]ccc4c3)c(N3CCCCCC3)nc2c1	202122916	BEABJFQFDAQKGJ-UHFFFAOYSA-N	386.455	4.857	0	1	GJAF	
Cc1cc(Br)ccc1-n1cccc1-c1nc2c(C(=O)O)cccc2[nH]1	586981796	UCLVGROJQAUART-UHFFFAOYSA-N	396.244	4.790	0	1	GJAF	
Clc1c(-c2nc3ccc(Br)cc3[nH]2)ccnc1Br	587005729	PIIYFMOBFJYGDQ-UHFFFAOYSA-N	387.462	4.803	0	1	GJAF	
COC(=O)c1cc2nc(-c3ncccc3Cl)[nH]c2c(F)c1Nc1ccccc1	587065852	ZTJOFDOGURXVAH-UHFFFAOYSA-N	396.809	4.948	0	1	GJAF	
FC(F)(F)Oc1cc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2cc1Cl	587117191	AOGHITLURWDWNH-UHFFFAOYSA-N	398.694	4.573	0	1	GJAF	
O=C1COc2cc3[nH]c(/C=C/c4ccc(SC(F)(F)F)cc4)nc3cc2N1	587124392	NZPXNQVZDHFWGK-ZZXKWVIFSA-N	391.374	4.676	0	1	GJAF	
O=C(/C=C/c1nc2cc(Br)cc(Cl)c2[nH]1)Nc1ccccc1	587245404	XQXLZLLGQMLANA-VOTSOKGWSA-N	376.641	4.631	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1oc3ccccc3c1Br)O2	587370547	FYWCXHRDOQHTPB-LJQANCHMSA-N	386.245	4.967	0	1	GJAF	
COc1ccsc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587372589	FLYMFJXDNWGIQC-GHTZIAJQSA-N	384.428	4.876	0	1	GJAF	
COc1ccc(-c2nc3ccccn3c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587392990	ANMMYLNXIYWRGW-FQEVSTJZSA-N	399.450	4.607	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(NC(=O)OC(C)(C)C)cc1)[C@@H](C2)C3=O	587433807	WTIRGECSIREOPY-SBUREZEXSA-N	395.455	4.705	0	1	GJAF	
Cc1cc(-n2c(C)cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2C)no1	587511352	GGENDBQRRKYZPD-OAQYLSRUSA-N	376.456	4.976	0	1	GJAF	
C[C@]1(C(=O)c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587548783	QOYLKALCXIZKDJ-GCJKJVERSA-N	394.810	4.649	0	1	GJAF	
COc1ccc(Cl)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587550282	WLKSCOKFFWWXEH-DENIHFKCSA-N	396.826	4.931	0	1	GJAF	
Cc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(F)c1F	587557328	MTBDNZFLZWLPJL-JTSKRJEESA-N	382.362	4.856	0	1	GJAF	
CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(F)c1	587567618	IABDIFCVFKJTDV-DENIHFKCSA-N	380.371	4.633	0	1	GJAF	
C[C@@]1(CSc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608439	QOEUSKGRUTWKKG-KNQAVFIVSA-N	378.449	4.905	0	1	GJAF	
CC1(C)C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2O1	587616846	MUOCPARRIBZFQC-HYBUGGRVSA-N	388.419	4.810	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCOc3cc(Cl)ccc32)N1	587694380	GSSJFGGQWCGUIK-YPMLDQLKSA-N	396.687	4.802	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3c(cc2Cl)OCO3)N1	587698509	ONONKJXAFCVXEZ-CQLKUDPESA-N	398.659	4.594	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncccc2C(F)(F)F)N1	587712946	RLCHJPAJKBQBLY-CLAHSXSESA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(C3CCCCC3)CC2)N1	587772224	YZGFGJUDPWOGMI-AWEZNQCLSA-N	395.360	4.746	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc3ncoc23)N1	587777715	JDKCKYPDFLHQQX-YPMLDQLKSA-N	375.241	4.527	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(-c3cccs3)on2)N1	587855496	WCBIQCHUPSBRMQ-XLFHBGCDSA-N	393.281	4.928	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cn(C)c2ccccc12	587862928	LRTLUTFCBYYVGQ-UHFFFAOYSA-N	399.372	4.758	0	1	GJAF	
Cc1nc(-c2ccsc2)sc1COc1ccc2c(c1)OC[C@H]2CC(=O)O	653737636	MYTUSWJUIZROPQ-CYBMUJFWSA-N	387.482	4.710	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1[C@@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963175697	MFYXWVZVUYXDDO-VDODNRGGSA-N	375.818	4.825	0	1	GJAF	
CCOc1ccccc1-c1cc(Cl)cc([C@H](CC(=O)O)c2nnc(C)o2)c1	1772651404	KIHMCJYYGSAHPC-KRWDZBQOSA-N	386.835	4.704	0	1	GJAF	
O=C(N=c1[nH]n(Cc2ccc(C(F)(F)F)cc2)c2ccccc12)c1ccccc1	1857542184	SLRSSLCXCLOZPH-UHFFFAOYSA-N	395.384	4.778	0	1	GJAF	
CCC(C)(C)Cc1cnc(CCc2ccc(-c3ccccn3)cc2)n1CC(=O)O	1857550737	SLXOGTQLZXJWHG-UHFFFAOYSA-N	391.515	4.794	0	1	GJAF	
CC[C@@](O)(c1ccc(NC(=O)OC(C)(C)C)cc1)c1cc(OC)cc(OC)c1	203463414	HUQJYPBGGYDEMF-JOCHJYFZSA-N	387.476	4.697	0	3	GJAF	
Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncccc4F)c3)cnn2)c(F)c1	13686164	IPBXYXQZSUGQTK-UHFFFAOYSA-N	382.320	4.824	0	1	GJAF	
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4Cl)c3)cc12	14961634	PUCWNSMXIYUOIY-SFHVURJKSA-N	392.890	4.536	0	1	GJAF	
COc1cccc(-n2nc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2C)c1	26379313	CNWOFPAOVBOSJZ-UHFFFAOYSA-N	376.243	4.748	0	1	GJAF	
c1ccc2nc(COc3ccc(C[C@@H]4CCC[C@@H]4Cc4nnn[nH]4)cc3)ccc2c1	26723184	AQNPOVSLJSQEIU-VQTJNVASSA-N	399.498	4.528	0	1	GJAF	
O=C(Nc1ncc(C(F)(F)F)o1)C1c2cccc(F)c2Oc2c(F)cccc21	40957057	LUQUKBPLHLOGJN-UHFFFAOYSA-N	396.271	4.848	0	1	GJAF	
CCCCCn1c(-c2cccnc2)nc2c(NCc3cccc(F)c3)ncnc21	82181561	XUPDSRVSVXZZGE-UHFFFAOYSA-N	390.466	4.830	0	1	GJAF	
O=C(Cc1ccccc1)[C@@H](C(=O)c1nnc(-c2ccccc2)o1)c1ccccc1	100250889	IPIGKADJHTXQHD-NRFANRHFSA-N	382.419	4.515	0	1	GJAF	
CN(C)CCc1cccc2[nH]c(-c3nc(CC[C@@H]4C[C@@H]5CC[C@@H]4C5)no3)cc12	101052889	ZEPVJPZDZWBOCS-KBAYOESNSA-N	378.520	4.691	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3c(OC)cc(OC)c(CC=C(C)C)c3O2)cc1	103204073	MRUCPTGFOUAUDY-IBGZPJMESA-N	382.456	4.928	0	1	GJAF	
Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc3c(c2)OCCN3C)n1	205346584	QHBCQSRNVQZIMD-HXUWFJFHSA-N	386.499	4.770	0	1	GJAF	
Cc1nc(-c2ccc(F)c(F)c2)nc(OCCCN2CCCCC2)c1Cl	299823668	SAJOXFVMDCNSLE-UHFFFAOYSA-N	381.854	4.638	0	1	GJAF	
CCC[C@H](C)COc1ccc([C@H](CO)NC(=O)N(CC)Cc2ccccc2)cc1	299869886	VOMVMNHXCDLDMT-CVDCTZTESA-N	398.547	4.767	0	1	GJAF	
Cc1cc(-c2nc3cc([C@H](N)N=O)ccc3[nH]2)ccc1-c1ccc(C(=O)O)cc1	586878391	GDQRRADULFBAAJ-HXUWFJFHSA-N	386.411	4.627	0	1	GJAF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	586962471	FHTMTWXZIVUQSV-LLVKDONJSA-N	386.374	4.768	0	1	GJAF	
N=C(N)c1ccc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c2c1	587015420	OZWHPMWVWRUAPF-UHFFFAOYSA-N	388.283	4.944	0	1	GJAF	
Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2ccc(C(=O)O)cc2[nH]1	587121613	HKDITVVXDPTQNQ-UHFFFAOYSA-N	387.317	4.683	0	1	GJAF	
Cc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(N)c1	587340748	WPVWTCVHPQZHOF-JTHBVZDNSA-N	377.415	4.696	0	1	GJAF	
C[C@]1(c2ccccc2C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348690	DXGXWUMXDSKMKW-NFBKMPQASA-N	392.382	4.504	0	1	GJAF	
COc1cccc(Cl)c1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542256	IBQGJIHSZBVPDN-KNQAVFIVSA-N	396.826	4.931	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCc1cc(Cl)ccc1C2	587551841	KMNDENGQSRTECZ-NFBKMPQASA-N	392.838	4.935	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(C1CCCCC1)CC2	587580273	BQVUJXFVDVBRHC-OAQYLSRUSA-N	393.483	4.521	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cc(F)c(F)cc32)N1	587731034	JOLIWFKAWSNGEL-NIVTXAMTSA-N	382.223	4.590	0	1	GJAF	
CCOc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587800579	GUZARHFXPXYEED-HXPMCKFVSA-N	378.285	4.785	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1nc(C)cs1	587867107	SJPMVCXESIJZRD-UHFFFAOYSA-N	395.406	4.615	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CC2OCCO2)(c2ccccc2Cl)N1	962948859	OQZHGFGWFCRDFO-WNSKOXEYSA-N	396.918	4.752	0	1	GJAF	
CCOP(=O)(CCC(=O)N(Cc1ccccc1)c1cccc(O)c1)OCC	1772585227	NCTJOFKHGAHWKZ-UHFFFAOYSA-N	391.404	4.582	0	1	GJAF	
Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)NC(=N)[C@](C)(F)CC3(F)F)c2)o1	1772589519	UMBJREUTONPUSK-QZTJIDSGSA-N	397.372	4.529	0	1	GJAF	
Cc1cc(Oc2ccccc2)cc([C@@H]2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)n1	1772627654	DUSIGXGNDHTSFH-QGZVFWFLSA-N	390.487	4.659	0	1	GJAF	
COc1ccc(-c2nc(Cl)cc(Oc3ccc(OCCN(C)C)cc3)n2)cc1	1857767796	VJOSVFISFSCMQU-UHFFFAOYSA-N	399.878	4.538	0	1	GJAF	
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO	2356469955	IXSYVBCFIGEECR-UHFFFAOYSA-N	376.537	4.805	0	1	GJAF	
CCn1c(=O)c2cc(C(=O)N(C)c3ccccc3F)sc2c2ccccc21	4939147	RPCQBWZZHOSCNF-UHFFFAOYSA-N	380.444	4.652	0	3	GJAF	
CCc1nc2c(OCc3ccc(Cl)cc3Cl)cccn2c1N(C)C(C)=O	61903140	UKXSKSDQSHGQPR-UHFFFAOYSA-N	392.286	4.765	0	3	GJAF	
CN(C)C(=O)Cc1cn(-c2cccc(F)c2)nc1-c1ccc(Cl)c(Cl)c1	26578287	LHZIVWHQAGGWOE-UHFFFAOYSA-N	392.261	4.616	0	1	GJAF	
CCCN(CCC)[C@@H]1CCc2c(ccc([C@@H](O)Cc3ccccc3)c2OC)C1	27327502	ISTZGGNVALEGHJ-QPPBQGQZSA-N	381.560	4.951	0	1	GJAF	
O=C(NCCN1CCOCC1)c1cc(-c2ccc(C3CCCCC3)cc2)cs1	28134254	PIVZYWJQNLNVKU-UHFFFAOYSA-N	398.572	4.525	0	1	GJAF	
Oc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3	28646633	OBRHLKNIVAKGEN-HUROMRQRSA-N	398.550	4.957	0	1	GJAF	
c1ccc(Cc2cnn3c(NCc4cccnc4)cc(-c4ccccc4)nc23)cc1	28958781	IEKXYOYHWGUZFM-UHFFFAOYSA-N	391.478	4.994	0	1	GJAF	
O=C(O)CC1=C(c2ccc(Cl)cc2)N=C(S)N[C@H]1c1ccc(Cl)cc1	29465136	ZPDLAGGARPQMGQ-INIZCTEOSA-N	393.295	4.810	0	1	GJAF	
Cc1ccc(C(=CCCN2CC[C@@H]3[C@H](C2)[C@@H]3C(=O)O)c2ccc(C)s2)s1	66264080	BDQIVTXBTQPEAM-OXFYSEKESA-N	387.570	4.901	0	1	GJAF	
COc1ccc2nc(NC(=O)c3cccnc3Nc3ccc(F)cc3)sc2c1	73198411	ASYIIMOJNQKZPK-UHFFFAOYSA-N	394.431	4.835	0	1	GJAF	
CSc1ccc([C@@H](O)c2nnc(Nc3ccc(F)c(Cl)c3)s2)cc1	82081909	MZHRAMVLRFERKY-CQSZACIVSA-N	381.885	4.878	0	1	GJAF	
O=C(NCC1CCCCC1)c1cnc(NC2CCCC2)nc1-c1ccc(F)cc1	82136301	RRUDSUCRSGPFSF-UHFFFAOYSA-N	396.510	4.947	0	1	GJAF	
CCCCCNc1ncnc2c1nc(C(CC)CC)n2CC[C@H]1CCCN1C	82196927	BHKSQPUPEKBRHT-GOSISDBHSA-N	386.588	4.816	0	1	GJAF	
Fc1ccc(-n2ncnc2-c2cc3c(s2)-c2ccccc2OCC3)c(F)c1	95581632	QLOARIPJKPDUBO-UHFFFAOYSA-N	381.407	4.876	0	1	GJAF	
Cc1nc(-c2cnc(Cc3ccccc3)o2)sc1C(=O)NCc1ccccc1	103233540	AYMGVVBGKQTIHD-UHFFFAOYSA-N	389.480	4.627	0	1	GJAF	
Clc1cccnc1-c1nc(-c2nc3cc(Br)cnc3[nH]2)cs1	587017052	FZGSOWRWXCQXOX-UHFFFAOYSA-N	392.669	4.559	0	1	GJAF	
Cc1c(-c2nc3cc(Br)ncc3[nH]2)cnn1-c1ccc(Cl)cc1	587075761	LSBZFVVFONVCLS-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(OCCN(C)C)cc2[nH]1	587112969	ITUAESBDACOSTR-AWEZNQCLSA-N	391.437	4.868	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc2c1OC	587164959	GLNBPPNCLOEYEF-UHFFFAOYSA-N	382.416	4.893	0	1	GJAF	
CS(=O)(=O)Cc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587209138	KNUXBVLRZQDBFN-UHFFFAOYSA-N	399.471	4.658	0	1	GJAF	
O=C(O)CCc1c(-c2ccc(Br)s2)nc2cccc3c2c1CC3	587361633	XBRPZFRACMURLH-UHFFFAOYSA-N	388.286	4.842	0	1	GJAF	
Cc1ccc(-c2nc3ncccn3c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)c1	587393341	GIWPZKMWEVEYRU-HXUWFJFHSA-N	398.466	4.610	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1nc4ccccc4n1CCC(C)C)[C@@H](C2)C3=O	587432111	NFDUTKBVISYQGA-AOMKIAJQSA-N	376.456	4.580	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)cc1OC)CC2=O	587457311	GNACODCJZYMLEG-GOSISDBHSA-N	391.261	4.822	0	1	GJAF	
C[C@H](NC(=O)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3)c1ccccc1	587512786	PQQRESDPOMPPBH-FYSMJZIKSA-N	377.484	4.557	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587514289	MZFZKDPYHOHOBR-XMMPIXPASA-N	399.531	4.936	0	1	GJAF	
O=C1C[C@@]2(CCCc3[nH][nH]c(=Nc4ccccc4)c32)Oc2c1ccc1c2CCCC1	587527731	WFPJKRUCCYADDL-RUZDIDTESA-N	399.494	4.651	0	1	GJAF	
Cc1cccnc1-n1cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587576880	LBZXBBGCCZXPSF-REWPJTCUSA-N	398.418	4.589	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(-c2ccccc2)no1	587588336	STDUHBMEDLCWNA-NZQKXSOJSA-N	385.375	4.750	0	1	GJAF	
COc1ccc(CC[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1	587601609	UDWUSPJKPYGUFS-UNMCSNQZSA-N	390.435	4.672	0	1	GJAF	
O=C(O)c1cccc2c(C(=O)C(F)(F)F)c(-c3cccc(OC(F)F)c3)[nH]c12	587639277	ZHEPXZRAHWRUEE-UHFFFAOYSA-N	399.271	4.880	0	1	GJAF	
COc1c(Cl)cccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587694671	PYAUVGLECVGTGM-JDNHERCYSA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCCF)c2)N1	587722492	ZCCZRYZCXKCMRX-VOJFVSQTSA-N	382.248	4.560	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]nc2-c2ccsc2)N1	587855307	UMDCMCIPCVVFAJ-VVVCHXIZSA-N	392.297	4.663	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1csc(C)c1C	587864968	XCYSTEDCPLKPDZ-UHFFFAOYSA-N	380.391	4.944	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(F)cc1F	587865372	XGAMOXYQLIQOEI-UHFFFAOYSA-N	396.315	4.934	0	1	GJAF	
C[C@]1(c2ccnc(Cl)c2F)c2cccc(F)c2CCN1[C@H]1CCSC1	962709477	OCSZFPJSQXYVHG-HXPMCKFVSA-N	380.891	4.640	0	1	GJAF	
Cc1ccc(CCC[C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1C	962992622	LVTFHWYVQNKIHS-MSOLQXFVSA-N	393.861	4.898	0	1	GJAF	
C[C@@H]1C=C[C@@H]([C@@H](O)CC(=O)CCc2ccc(O)c(OC3CCCCC3)c2)CC1	2356462947	KFJBTNJTCAHAGW-BOCKYXSRSA-N	386.532	4.959	0	1	GJAF	
CC[C@H](C)c1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@H]3O	2356512678	BADMIAYRIGHKSL-ZOQLZFICSA-N	384.472	4.941	0	1	GJAF	
CO[C@@H]1C=C(C)[C@@H]2[C@H]3CC(C)=CCC[C@](C)(OC(C)=O)[C@@H](O3)[C@@H]2[C@H]1C(C)C	2356795275	LTOVPIACWQZNTG-BWZRJFSYSA-N	376.537	4.685	0	1	GJAF	
Cc1ccc2c(c1)c(Cc1nc3c(F)c(F)cc(F)c3s1)cn2CC(=O)O	588973	QBQAVWVRMZYUGW-UHFFFAOYSA-N	390.386	4.652	0	1	GJAF	
CC1=C([N+](=O)[O-])[C@@H](c2cccc(Br)c2)C2=C(O)c3ccccc3C2=N1	988634	WDJHPOCKXSTVQW-HNNXBMFYSA-N	397.228	4.827	0	1	GJAF	aggregator
CC(=O)Nc1cc(C(=O)N2CCC(C)CC2)ccc1Sc1ccc(C)cc1	2923155	CMZSHKASTCRCOK-UHFFFAOYSA-N	382.529	4.977	0	1	GJAF	
Cc1cc(N2CCCCC2)nc2ccc(NC(=O)CSc3ccncc3)cc12	3648800	OUQXTFFYIXIRPX-UHFFFAOYSA-N	392.528	4.659	0	1	GJAF	
COc1ccc([C@H](CC(=O)c2ccccc2)C(=O)c2ccc3c(c2)OCO3)cc1	6411429	VMTBBWQKJFXMKH-FQEVSTJZSA-N	388.419	4.663	0	1	GJAF	
CCc1nc2cccnc2n1-c1ccc(CC(=O)Nc2c(C)cccc2C)cc1	6900883	VXIUGAOBFFXSLP-UHFFFAOYSA-N	384.483	4.781	0	1	GJAF	
CCOc1ccc(Cl)cc1OC[C@H]1CN(Cc2ccc(Cl)cc2)CCO1	13579649	VHJMRCGUSHKFIX-GOSISDBHSA-N	396.314	4.672	0	1	GJAF	
COc1cc2cc(C(=O)CCc3cc[n+](CC4CCC4)cc3)sc2cc1OC	13818082	RQEDOHWZBORVHQ-UHFFFAOYSA-N	396.532	4.822	0	1	GJAF	
Cc1nn(-c2cccc(CN)c2)c2cc(-c3ccc(N4CCCC4=O)cc3)ccc12	28964187	XGRNLVFNWUBURD-UHFFFAOYSA-N	396.494	4.586	0	1	GJAF	
Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(OC(F)(F)F)cc3)n2)c1	64539024	ZAXMOONEIUJTOM-UHFFFAOYSA-N	387.361	4.911	0	1	GJAF	
COc1cccc(CNCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1OC	72103167	MGROWXZUBHPIHH-UHFFFAOYSA-N	392.377	4.667	0	1	GJAF	
O=[S@](CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	73239720	YUXGGLCIOFCGBA-VWLOTQADSA-N	379.928	4.856	0	1	GJAF	
CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCCC3)nc2-c2ccccc2)C1	82132938	HMMLFRHXRNVCPC-OALUTQOASA-N	392.547	4.785	0	1	GJAF	
O=C(O)c1cccc(-n2cc(-c3cc4cc(Cl)ccc4oc3=O)[nH]c2=S)c1	82154782	GLUKBIYRQDQIFQ-UHFFFAOYSA-N	398.827	4.660	0	1	GJAF	
C[C@H]1CC[C@@H]2C[C@@H]3CC[C@H]4[C@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](O)CC[C@@]45C)[C@H]3CN2C1	85490562	HACRWLXAPKHHLM-YUDUOMCWSA-N	399.619	4.525	0	1	GJAF	biogenic,in-vitro
CN(C)c1ccc(C(=O)N[C@@H]2CC23CCN(c2ccccc2)CC3)c2ccccc12	95576019	YRSKXNMLVOESOK-XMMPIXPASA-N	399.538	4.695	0	1	GJAF	
C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)c(C)c3)c2c1	103297821	DEYYGEALAPOQDN-UHFFFAOYSA-N	383.249	4.569	0	1	GJAF	
Cc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(-c2ccccc2)cc1	169329384	GBFMNXQHDOHCCB-UHFFFAOYSA-N	375.859	4.893	0	1	GJAF	
COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2nc(O)cs2)cc1	169726297	LZKNVQAOFBZXDM-KRWDZBQOSA-N	385.876	4.866	0	1	GJAF	
Nc1nnc(-c2ccc3[nH]cc(-c4cccc(OC5CCCC5)n4)c3c2)s1	204750137	PNAYFCPGKVJMMN-UHFFFAOYSA-N	377.473	4.652	0	1	GJAF	
O=[S@@](Cc1nc2cc(F)cc(F)c2[nH]1)C(c1ccccc1)c1ccccc1	586961834	YGIAIFJGAPPMLD-MHZLTWQESA-N	382.435	4.879	0	1	GJAF	
FC(F)(F)c1ccc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2c1	587003500	LBKFBFUTANUOGJ-UHFFFAOYSA-N	381.155	4.888	0	1	GJAF	
N[C@@H](N=O)c1ccc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c2c1	587067653	JIVVGRHHDBUNSS-FQEVSTJZSA-N	392.846	4.766	0	1	GJAF	
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cccc(C(F)(F)F)c2[nH]1	587081194	XDWDCXKNVFRZPF-ZDUSSCGKSA-N	378.785	4.959	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cn(Cc4ccccc4)nn3)nc3cccc1c23	587105353	ZGOLNCCNMILHGB-UHFFFAOYSA-N	388.430	4.753	0	1	GJAF	
C[C@]1(c2cc(O)ccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337710	VOLQWNFENHCIGV-RBBKRZOGSA-N	382.362	4.650	0	1	GJAF	
CC[C@@]1(c2cccc(N)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339712	UQTIERPXQOMVPC-GMAHTHKFSA-N	377.415	4.778	0	1	GJAF	
CC(C)c1nc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)co1	587341701	XFXCJPMXPLXWLP-KNQAVFIVSA-N	381.403	4.917	0	1	GJAF	
CNc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587341763	YLRCAFBWIIIDBT-FYYLOGMGSA-N	377.415	4.847	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccc(O)cc1)(c1ccc(Cl)cc1)[C@@H](C2)C3=O	587424163	XHBOTDCCUNQIBU-CVDCTZTESA-N	392.838	4.745	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cnc(Br)cc1C)CC2=O	587459108	MWGSRTPBABREDK-INIZCTEOSA-N	376.250	4.517	0	1	GJAF	
CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587508219	ACSIUEXLGLNUOY-ICSRJNTNSA-N	387.520	4.839	0	1	GJAF	
C[C@]1([C@@H]2CCN(Cc3ccccc3)C2)CC(=O)c2ccc3c(c2O1)CCCC3	587517604	QSLCVZJDGBRFCX-CJFMBICVSA-N	375.512	4.811	0	1	GJAF	
COc1cc(Cl)cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587547204	LEGWHRUQYQBHCB-DENIHFKCSA-N	396.826	4.931	0	1	GJAF	
C[C@]1(c2ccc3ccccc3n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587587265	NHHLCCWNNXMNDH-XUZZJYLKSA-N	383.403	4.817	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C(C)(C)CN2CCC[C@@H](C)C2)N1	587760846	MDKZIFSWHDOATC-TYILLQQXSA-N	397.376	4.922	0	1	GJAF	
CC(=O)c1c(C)[nH]c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587791260	KRQWTROIXJMKOI-HOGDKLEQSA-N	393.300	4.533	0	1	GJAF	
CCOc1ccc(C(=O)n2nc(-c3cccc(F)c3)cc2OCC)cc1OCC	587870854	UHCYLJTXQWYTBY-UHFFFAOYSA-N	398.434	4.574	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](C)(CCc1ccc(F)c(F)c1)N(C)[C@@H](C)C2	962558103	ANQUQAUSWYTURC-RCDICMHDSA-N	375.459	4.706	0	1	GJAF	
Cc1cccnc1[C@@]1(c2ccc(C(C)C)cc2)NCCc2c1c(C(C)C)nn2C	962909273	LHLDFUZLCXNYBG-VWLOTQADSA-N	388.559	4.808	0	1	GJAF	
O=C(O)CCCCCC[C@@]1(C2CCCCC2)NCCc2c(C(=O)O)cccc21	963132524	QQXAYJWWZVVTQI-QHCPKHFHSA-N	387.520	4.731	0	1	GJAF	
OCC[C@H](NCc1nc2cccc(OCC3CCCCC3)c2[nH]1)c1ccccc1	1857587070	GSIWRAFOEAVFHN-FQEVSTJZSA-N	393.531	4.735	0	1	GJAF	
COc1cc(C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@@H](O)[C@@H]2C(C)C)ccc1O	5382324	OLJDCWYDXLXFJK-UGDKCJDWSA-N	388.504	4.636	0	1	GJAF	
O=c1oc(NC2CCCCC2)nc2sc3c(c12)CCN(Cc1ccccc1)C3	13678175	GOZIDNSQWCCLOP-UHFFFAOYSA-N	395.528	4.552	0	1	GJAF	
CCOc1ccc(Cc2nc3cc([N+]#N)ccc3n2CCN(CC)CC)cc1	26494870	MSXQHUDFYMEGJM-UHFFFAOYSA-N	378.500	4.852	0	1	GJAF	
COC(=O)c1ccc(C(=O)Oc2c(C)cc3c(c2C)C(C)(C)C=C(C)O3)cc1	27443283	NLDILGIEWGGJAW-UHFFFAOYSA-N	380.440	4.883	0	1	GJAF	
CCc1ccc2cc(OC)ccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1	40950925	XSICGZBOCGBQJO-UHFFFAOYSA-N	380.440	4.668	0	1	GJAF	
N=C(N)c1ccc2cc(/C=C/CCc3cccnc3)cc(Br)c2c1	43017546	MKLZDVXXZNBUNB-GORDUTHDSA-N	380.289	4.927	0	1	GJAF	
COc1cc(CCC(=O)C[C@H](O)CCCCCCc2ccccc2)ccc1O	82150264	NNZPVYRSGNTXRJ-OAQYLSRUSA-N	384.516	4.847	0	1	GJAF	
CCOC(=O)c1c(O[C@H]2C[C@H](C)CC(C)(C)C2)cc(Cc2ccccc2)[nH]c1=O	95588228	QPHLZDZMLJSDAT-LPHOPBHVSA-N	397.515	4.736	0	1	GJAF	
CCCOc1ccc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OCC)cc1OC	103543967	NVLLHZDTXQDBAE-OAQYLSRUSA-N	399.487	4.855	0	1	GJAF	
Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(Cl)cc1	118852813	GFWQWDHTPPZUNH-DYESRHJHSA-N	397.950	4.964	0	1	GJAF	
CCCCC(=O)Oc1ccc2c(c1)[C@@]1(c3ccccc3)CCN(C)[C@@H](C2)[C@@H]1C	169320365	WEZCVNCWYODNAT-WYRQLCSISA-N	377.528	4.965	0	1	GJAF	
COc1ccc(Cl)c2c1CCC(CN1CCC(O)(c3ccccc3)CC1)=C2	169324719	PTWNEPRHPOKOCQ-UHFFFAOYSA-N	383.919	4.662	0	1	GJAF	
CC(=O)n1c(=O)c2ccc(-c3ccccc3)cc2n2nc(-c3ccccc3)cc12	169350967	WZKKWBFGGCTHDW-UHFFFAOYSA-N	379.419	4.643	0	1	GJAF	
CC(C)C(=O)c1c(O)c(C=O)c2c(c1O)C[C@@]1(C)C[C@@H](C(C)C)C=C[C@@]1(C)O2	238783284	ZVVVAUDWKVLMGD-NYDQNWGQSA-N	386.488	4.681	0	1	GJAF	
O=C(O)CCc1c(-c2ccccc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586991312	STRDOFSZSKIQSH-UHFFFAOYSA-N	395.414	4.836	0	1	GJAF	
C[C@]1(C[C@@H]2CCCCC2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587352250	MGSRGALQZNLZAM-VSUDMRMVSA-N	382.431	4.798	0	1	GJAF	
COc1cccc(-c2cc(CN(C(C)=O)C(C)=O)nc3c2oc2ccccc23)c1	587361055	VPSWAWDLFMWFGI-UHFFFAOYSA-N	388.423	4.552	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1cccc(F)c1)(c1cccc(F)c1)O2	587384358	KUWCPUNVTQVERT-HSZRJFAPSA-N	379.406	4.959	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc4c(c1)CCN4Cc1ccccc1)[C@@H](C2)C3=O	587442300	ICKMTTVLPOETOH-LVXARBLLSA-N	397.474	4.747	0	1	GJAF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)N[C@@H](C)c1ccccc1	587623489	TXENGYLFFFBEOW-JTQLQIEISA-N	397.276	4.606	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccnc2C(F)(F)F)N1	587715358	BRNGCYGFZLDQME-RTHLEPHNSA-N	389.190	4.626	0	1	GJAF	
CCN(CC)c1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)o1	587743415	WNZWMQFOLFPOBZ-BBATYDOGSA-N	381.289	4.651	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@](C)(O)C[C@@H]2C[C@H]3CC[C@H]2C3)N1	587824442	BTKZXKNQRBDYCD-HLJVXTBHSA-N	396.344	4.741	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2C(c2ccco2)(c2ccco2)N1	587831101	WFLHAFSOTGZFSN-LLVKDONJSA-N	376.225	4.600	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/N(C)C)(c2cccs2)N1	587848362	NUVSDGSTYZUPSY-GPGKAPGNSA-N	395.341	4.503	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCSc3ccccc32)N1	587859591	XMLZMBQSWIBSJU-ADLMAVQZSA-N	378.310	4.862	0	1	GJAF	
Oc1cc(-c2ccccc2)c(O)n1-c1cnc2cc(Br)ccc2c1	587939557	JOTOXGGNQJOBLM-UHFFFAOYSA-N	381.229	4.866	0	1	GJAF	
Cc1ccccc1-c1cc(O)n(-c2cc(F)c(Br)cc2F)c1O	587943900	SBVVDUZJHGBRSU-UHFFFAOYSA-N	380.188	4.905	0	1	GJAF	
CCCC[C@]1(CCCCC(=O)O)c2cc(OC)c(OC)cc2C[C@@H](C)N1C	962565568	HYXXSQSNMSNHMX-ZHRRBRCNSA-N	377.525	4.611	0	1	GJAF	
COc1ccc(CN=c2[nH]nc(-c3ccccc3)c3ccccc23)cc1Cl	1857577562	IDTUNTQQNBCUGM-UHFFFAOYSA-N	375.859	4.993	0	1	GJAF	
CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@H](C)NC(C)=O)CC[C@@]2(C)[C@@H]4CC[C@H]3C1	2356647522	AJFJMBCNNIIUIR-JXBDOXTISA-N	386.624	4.902	0	1	GJAF	
O[C@H]1CN2CCCCC=CCCC3=C[C@H]4CN5CCCC=CCCC[C@@](C2)([C@@H]14)[C@@H]35	2356664340	RAKIOMSIKLAZMR-FZPKUJNRSA-N	396.619	4.547	0	1	GJAF	
CC1=C([N+](=O)[O-])[C@H](c2cccc(Br)c2)C2=C(O)c3ccccc3C2=N1	988635	WDJHPOCKXSTVQW-OAHLLOKOSA-N	397.228	4.827	0	1	GJAF	aggregator
COc1ccccc1Nc1ncc(C(=O)N2CCC[C@H](C)C2)c2ccccc12	4760813	ZVKWYXGZWWPOMZ-INIZCTEOSA-N	375.472	4.859	0	1	GJAF	
O=c1ccc(-c2ccc(Cl)cc2)cn1[C@@H](CN1CCCC1)c1ccccc1	13436709	SVPZCPQRIOAHRZ-QFIPXVFZSA-N	378.903	4.854	0	1	GJAF	
Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)NCc2ccccc2)cc1	13673603	YKZHLZRHRDJWAE-UHFFFAOYSA-N	389.484	4.571	0	1	GJAF	
CCCCC[C@H]1Oc2cccc(OC)c2-c2ccc(NS(C)(=O)=O)cc21	26184998	JERBFTSQEGKSTK-QGZVFWFLSA-N	375.490	4.748	0	1	GJAF	
CCOC(=O)[C@H]1Cc2c(sc3ccccc23)CN1C(=O)c1ccccc1Cl	26832530	RTXZCUGMPQMCFX-QGZVFWFLSA-N	399.899	4.685	0	1	GJAF	
O=C(O)/C(=C/c1ccc(Oc2ccccc2Cl)cc1)NC(=O)c1ccccc1	28523017	NICOFRVXGFKJPM-RGEXLXHISA-N	393.826	4.988	0	1	GJAF	
CC[C@@H](c1ccccc1)N(CCCCN)C(=O)CCc1c[nH]c2ccccc12	28825872	NXWKTCFEKAVPRU-QHCPKHFHSA-N	377.532	4.819	0	1	GJAF	
O=C(O)c1ccc(C(=O)O)c2nc(/C=C/c3ccccc3Br)ccc12	28957914	FNJQXLCBDYYWFG-AATRIKPKSA-N	398.212	4.564	0	1	GJAF	
CC(C)(Nc1ccc(Cl)cc1)C(=O)Nc1nc2ccc3[nH]ncc3c2s1	43178512	UWZBUGMYQWUJLU-UHFFFAOYSA-N	385.880	4.655	0	1	GJAF	
c1csc(-c2nc3c(NC4CCCCCC4)ncnc3n2C[C@H]2CCCO2)c1	82190508	KXPCGOVWBJHEHN-MRXNPFEDSA-N	397.548	4.869	0	1	GJAF	
Cc1cccc2c1Nc1ncccc1-n1c(-c3ccc(C4(N)CCC4)cc3)nnc1-2	96174153	CCSSOGZYUAOOGU-UHFFFAOYSA-N	394.482	4.700	0	1	GJAF	
O=C(CF)C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1	100638963	NXHCRGKGZKKUJB-HDICACEKSA-N	389.511	4.720	0	1	GJAF	
CC[C@H](C)Sc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1ccncc1	100703413	QPECKKIFNUIQAA-NHYWBVRUSA-N	382.489	4.682	0	1	GJAF	
On1nc(Cc2cccc3ccccc23)c(C2CCNCC2)c1-c1ccccc1	103198044	FCDCOFMWYRUNBI-UHFFFAOYSA-N	383.495	4.998	0	1	GJAF	
Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cc(F)cc2F)cn1	143212772	JBMBJBGVGQXTGU-UHFFFAOYSA-N	386.299	4.530	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@H]4C4=CC(=O)NCC[C@@]43C)[C@@H]1CC=C2c1cncc(F)c1	148067570	SBBHPJAOSNHQBK-YGVFJQALSA-N	392.518	4.759	0	1	GJAF	
Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(C(F)(F)F)c1	225938314	JBWWGJIWGUVEJH-UHFFFAOYSA-N	381.741	4.520	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(C(=O)O)cc4)c(C)c3)nc2c1	586878343	DYXGSOMJDFVDCY-UHFFFAOYSA-N	386.407	4.690	0	1	GJAF	
COc1cccc2c1CCc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586993271	WVZZGYYSFBGANX-UHFFFAOYSA-N	379.415	4.926	0	1	GJAF	
Cc1ncsc1-c1c[nH]cc1-c1nc2ccc(Br)c(F)c2[nH]1	587028258	OABMOOQKYBPNCH-UHFFFAOYSA-N	377.242	4.892	0	1	GJAF	
O=C1CCc2cc3nc(-c4cc(Cl)c(Br)cc4F)[nH]c3cc2N1	587138142	XJFRVWCYCDXBDN-UHFFFAOYSA-N	394.631	4.670	0	1	GJAF	
Cc1ccc2c(ccc3nc([C@@H](NC(=O)c4ccccc4)c4ccccc4)[nH]c32)n1	587223541	NTIPSJZNOMOHPJ-QFIPXVFZSA-N	392.462	4.939	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCCc3cc(Br)ccc31)O2	587374429	XTVKKQLSPZYZSM-HXUWFJFHSA-N	386.289	4.927	0	1	GJAF	
C[C@@]1(c2cc(C=O)cs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587379197	XGSWRMZPYLFVPB-FPOVZHCZSA-N	382.412	4.680	0	1	GJAF	
COCCCOc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC	587521026	HOAOTCMBYBFMFB-JOCHJYFZSA-N	396.483	4.696	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1-c1cncnc1	587589481	WYNAWMXQWCIKAP-XUZZJYLKSA-N	396.402	4.552	0	1	GJAF	
COc1ccccc1C1CC2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587600588	OMTIYFQNJFMDLL-RDNFPUQESA-N	388.419	4.679	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1-c1nc2c(C(F)(F)F)cccc2s1	587651483	KLLBBOLMOWAJGN-UHFFFAOYSA-N	381.766	4.668	0	1	GJAF	
Cc1scc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c1C	587660432	FGRPOQVICGXLSU-UHFFFAOYSA-N	378.428	4.569	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncc(C(F)(F)F)s2)N1	587719648	LLITZIUIXOAFNO-SREIQFSDSA-N	395.219	4.687	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C)c3cc(F)ccc23)N1	587734890	SJPUFVYPEDNJCD-DGIBIBHMSA-N	391.259	4.843	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3cnccn3)c2)N1	587773439	ILUQZAFTSBHOFO-ODXCJYRJSA-N	398.279	4.669	0	1	GJAF	
COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cc(Br)c(C)cc3[nH]2)cc1	587788031	ZBFSFZXNQBHNHH-KGLIPLIRSA-N	385.261	4.577	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2n[nH]cc2-c2ccccc2)N1	587792299	HTVMKTJDTWCEJP-NSPYISDASA-N	386.268	4.602	0	1	GJAF	
CCC(=O)C[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587810669	DIYHUFQKVBAPBY-RNODOKPDSA-N	390.296	4.735	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]nc2-c2cccs2)N1	587852902	ODPLWGKMKJFJPV-ABKXIKBNSA-N	392.297	4.663	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1csc(C)n1	587866358	BDAAMFZRRWCSSF-UHFFFAOYSA-N	395.406	4.615	0	1	GJAF	
C[C@@H]1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)[C@]12CC[C@@]1(CCOC1)O2	618001839	QETHKRDIJLVIMV-BRGFEECMSA-N	378.553	4.699	0	1	GJAF	
CCCCC[C@]1(CP(=O)(OC)OC)N[C@@H]2CC[C@H]2c2ccc(OC)cc21	962990844	BXSRNGIQNQHUCW-DFQSSKMNSA-N	381.453	4.806	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12c1ccccc1C(=O)c1c(O)cccc12	963238208	ZSDVWWOCJCNYHC-QUGAMOGWSA-N	383.491	4.885	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1ccc(-c2ccc(F)cc2F)nc1	963614650	YCAOIJHYSISXPI-JCQPUDPBSA-N	396.437	4.668	0	1	GJAF	
COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCN1CCCCC1	1772572349	VPSLKDXFDUXJBW-WYMLVPIESA-N	394.515	4.602	0	1	GJAF	
Cc1ccc(-c2nnn(CCCN3CCC[C@@H]3c3ccc(Cl)cc3)n2)cc1	1857565540	CINJREOPSSOYOW-HXUWFJFHSA-N	381.911	4.529	0	1	GJAF	
CC(C)Cc1ccc([C@@H](C)C(=O)OCCOc2ccc3oc(=O)ccc3c2)cc1	1857590797	KNDLLOGLHCKZCQ-QGZVFWFLSA-N	394.467	4.717	0	1	GJAF	
CC(C)CN1CCC(=O)N([C@H](CSc2ccccc2)Cc2ccccc2)CC1	12474408	MTNRBRIQCMXIAN-QFIPXVFZSA-N	396.600	4.580	0	3	GJAF	
COc1ccccc1COc1nn2c(-c3ccccc3)nnc2c2ccccc12	13559978	ATCGGRVKBBGEQY-UHFFFAOYSA-N	382.423	4.532	0	1	GJAF	
NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2O[C@@H]1c1ccccc1	13833889	AGWZVHUGWRALAD-JOCHJYFZSA-N	388.423	4.766	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@@H]1C[C@H](C(C)C)C=C[C@@]1(C)O2	15210061	YGCRQAOHADEOEC-HUYGQZFBSA-N	386.488	4.681	0	1	GJAF	endogenous,in-man
COc1cccc(Nc2nc(-c3cccnc3Nc3cc(F)cc(F)c3)n[nH]2)c1	28530182	XZDMFTWBHHGJBQ-UHFFFAOYSA-N	394.385	4.641	0	1	GJAF	
O=C(Nc1ccc(-n2nc(C3CC3)cc2C2CC2)nc1)c1c(F)cccc1F	116814403	MIRYJPWBSQQCAQ-UHFFFAOYSA-N	380.398	4.553	0	1	GJAF	
CCCCC1([C@@H](O)/C=C/[C@@H]2CCC(=O)[C@@H]2CCCCSCC(=O)O)CCC1	169315240	NLRQQCQAQVDBQZ-GXUFKZRWSA-N	396.593	4.847	0	1	GJAF	
O=c1[nH]c(O)c(Cc2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)s1	169700827	FFJDSOPHQSPQKY-UHFFFAOYSA-N	389.476	4.979	0	1	GJAF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(Br)c(F)cc2[nH]1	586964072	UFMBIBTYTDDPCF-GFCCVEGCSA-N	397.273	4.512	0	1	GJAF	
Fc1cc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2cc1F	586984071	CAYIAHIRUYSPSK-KRWDZBQOSA-N	392.247	4.789	0	1	GJAF	
COC(=O)CCCC[C@@H](C)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586990364	DGMGRTPORBDFQC-CQSZACIVSA-N	389.451	4.989	0	1	GJAF	
CCc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2c1	587241078	YOYVCCACUAINMZ-TUVUNVSASA-N	399.535	4.680	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)ccc1F)CC2=O	587466649	NCUUFAIRCJPFOR-QGZVFWFLSA-N	379.225	4.953	0	1	GJAF	
Cc1c(Cl)ccnc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542805	JLPATLRDNOUVHG-UWJYYQICSA-N	381.815	4.626	0	1	GJAF	
Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n(C2CCCC2)n1	587583680	WOIDDTTXOSLMJI-OFNKIYASSA-N	390.439	4.715	0	1	GJAF	
CCOc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587596331	NNOAKINAKMYXFY-OFNKIYASSA-N	376.408	4.668	0	1	GJAF	
CC(C)c1nc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cs1	587614110	RBOFHEHQYYOCNO-UTKZUKDTSA-N	381.453	4.849	0	1	GJAF	
CC[C@H]1CCCCN1C(=O)c1c(C)[nH]c2c1c(Br)cc1n[nH]cc12	587623253	BIYGEKNZTPDVQC-NSHDSACASA-N	389.297	4.520	0	1	GJAF	
CCOC(=O)c1[nH]c2cc(F)ccc2c1C(=O)c1ccc(C(F)(F)F)cc1	587633887	MZMQSWRSPHUKCE-UHFFFAOYSA-N	379.309	4.734	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1-c1nc2ccccc2nc1Cc1ccccc1	587652858	LKPKCZCSILFHMZ-UHFFFAOYSA-N	398.853	4.573	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cnn(C3CCCC3)c2)N1	587767374	YPVIMWQCKIMUQN-BUXKBTBVSA-N	392.316	4.698	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCOCc2ccccc2)N1	587790753	GIEKIASVJUBESJ-VLIAUNLRSA-N	392.312	4.945	0	1	GJAF	
Cc1ccc2nc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)[nH]c2c1	587801259	FJCAYCLYVIACJC-JEOXALJRSA-N	388.284	4.571	0	1	GJAF	
COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)cc1C	587805745	HOMTZBZJPYOANO-JEOXALJRSA-N	394.284	4.537	0	1	GJAF	
Cc1ccc2c(c1C)[C@@]1(CCO2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587833302	FSPSZBAXHUMWNO-YUNKPMOVSA-N	390.296	4.765	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccncc1Cl	587853636	AFCVLSLSNIQOOC-UHFFFAOYSA-N	396.661	4.993	0	1	GJAF	
Cc1ccccc1-c1ccc(Cc2nc3nc(Br)c[nH]c-3n2)cc1	587959588	PTGAQKHXEWTUPG-UHFFFAOYSA-N	379.261	4.633	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@]1(CC3(CCCCC3)Cc3ccccc31)NCC2	962926965	CKIZFPBJPKZOFI-AREMUKBSSA-N	388.555	4.674	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(CN2CCc3c(ccc(Cl)c3Cl)C2)cc1	1772590121	QYMSVMBINUNHIC-ZDUSSCGKSA-N	377.315	4.749	0	1	GJAF	
Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1C1CCCC1	1857597810	ABTCOOVMLJQABS-UHFFFAOYSA-N	376.504	4.646	0	1	GJAF	
CC(=O)Nc1cccc(-c2cncc(Nc3ccc(OC(F)(F)F)cc3)n2)c1	13679242	PNBFEKVAJLXKGT-UHFFFAOYSA-N	388.349	4.744	0	1	GJAF	
CCOc1ccc(C2=NN(c3ccccc3)C(=O)[C@H]3CC=CC[C@H]23)cc1OCC	26155168	NZZVPKJQFQTLOP-PMACEKPBSA-N	390.483	4.817	0	1	GJAF	
CC(C)N(CC[C@]1(c2ccccc2Cl)C(=O)N=CN2CCCC[C@@H]21)C(C)C	28754929	NCCQHGGIVKPOFM-IFMALSPDSA-N	389.971	4.510	0	1	GJAF	
Cc1cncc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2Cl)c1	40957022	ATNVLHUUAGRLAR-UHFFFAOYSA-N	381.911	4.632	0	1	GJAF	
C[C@@H](C(=O)NCCCN(C)C)c1ccccc1Nc1c(Cl)cccc1Cl	43019126	UWYFNSWZGGGISG-CQSZACIVSA-N	394.346	4.908	0	1	GJAF	
CNc1nc(NCc2ccc(NC(=O)c3ccc(C)cc3)cc2)c2ccccc2n1	45254427	YAZBQMNCOQXTIS-UHFFFAOYSA-N	397.482	4.844	0	1	GJAF	
O=C(Nc1ccccc1)Nc1cc(Br)c(O)c(Br)c1	45506109	SNNIBBXRTTWZTB-UHFFFAOYSA-N	386.043	4.561	0	1	GJAF	
Cc1ccc(-c2ccc(OCC(=O)Cn3ccc4cc(C(=O)O)ccc43)cc2)cc1	49112756	STRWOTQNXFTSEE-UHFFFAOYSA-N	399.446	4.963	0	1	GJAF	
CC(C)c1ccccc1N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1=O	59281772	GPKBIZZVLUSBNO-UHFFFAOYSA-N	391.298	4.606	0	1	GJAF	
CC(=O)c1ccc(N2CCC(CC(=O)Nc3nc4ccc(C)cc4o3)CC2)cc1	66123067	MCWBAFYMJKHMQM-UHFFFAOYSA-N	391.471	4.584	0	1	GJAF	
O=C(NCc1ccccc1)c1cnc(NCc2ccccc2)nc1-c1ccccc1	82133621	UOYDLLJCHKEROC-UHFFFAOYSA-N	394.478	4.686	0	1	GJAF	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2cccs2)C2=C(O)CCCC2=N1	104004121	WDZHXPMTCTZRCM-HXUWFJFHSA-N	379.485	4.898	0	1	GJAF	
O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1)c1ccncc1	116815319	AVNNWXCNOLKWDE-UHFFFAOYSA-N	390.340	4.555	0	1	GJAF	
CCOc1cccc(F)c1[C@H]1C[C@@H](C)C(=O)N1Cc1cnc2ccccc2c1	166887504	VPRUQLQARPYIHN-FOIQADDNSA-N	378.447	4.882	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCCCC(=O)N1Cc1cnc2ccccc2c1	167383956	YXAMZVIQRSGWCA-FQEVSTJZSA-N	390.483	4.896	0	1	GJAF	
CCCN(C(=O)c1ccccc1)[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	169324209	KIIZQXILBIAZFT-CVDCTZTESA-N	387.527	4.782	0	1	GJAF	
C[C@H](Oc1ccc(Br)cc1)c1nnc(Nc2ccc(F)cc2)o1	169702767	CDGFKZFNANXOIV-JTQLQIEISA-N	378.201	4.855	0	1	GJAF	
Oc1nc2ccc(N3CCC[C@@H]4CCCC[C@H]43)nc2nc1Cc1ccc(F)cc1	299876178	FFGLDZZKSJXRRT-OXJNMPFZSA-N	392.478	4.619	0	1	GJAF	
COc1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c(OC)cc1O	587107365	RLALCSJEFLCFGE-UHFFFAOYSA-N	383.403	4.836	0	1	GJAF	
Cc1cc2nc(C[C@H](N)c3ccc(Br)cc3F)[nH]c2cc1Cl	587142578	GCJPCXDUTRQJPP-ZDUSSCGKSA-N	382.664	4.669	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1cccc(F)c1)(c1ccc(F)cc1)O2	587384308	JNVHZYROEIYBGH-HSZRJFAPSA-N	379.406	4.959	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1OCc1cn3ccccc3n1)O2	587393539	IPHFBMKXNHNUAP-QFIPXVFZSA-N	399.450	4.510	0	1	GJAF	
CC(C)NC(=O)Nc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587510396	GOUOLGSTYMVOKM-XMMPIXPASA-N	392.499	4.976	0	1	GJAF	
COc1cccc(Cl)c1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542258	IBQGJIHSZBVPDN-UGKGYDQZSA-N	396.826	4.931	0	1	GJAF	
CC(C)N(C)c1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587570896	JRFWJJODHUGRQB-URXFXBBRSA-N	389.451	4.940	0	1	GJAF	
CC(C)Oc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587793947	OHWMCCKVCGLXCB-HXPMCKFVSA-N	378.285	4.999	0	1	GJAF	
Cc1ccc(C(=O)C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587815097	YHFMNZRVSQYHPB-ZUOKHONESA-N	390.296	4.919	0	1	GJAF	
O=C([C@H]1CCCN(Cc2ccc(F)cc2)C1)n1nc2cc1Oc1ccc(F)cc1-2	587874015	SFCNVDOQUNBSSM-HNNXBMFYSA-N	395.409	4.486	0	1	GJAF	
COc1cc(O)cc(-c2cccc(-c3nc4cncc(Br)c4[nH]3)c2)c1	587932156	OVEREKIGMNLCLM-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4ccc(OCCN(C)C)cc4[nH]3)c2)cc1	587934962	JITBOLGINYWILN-UHFFFAOYSA-N	387.483	4.846	0	1	GJAF	
CC[C@H](C)C[C@@]1(c2ccccn2)c2cc(OC)ccc2CCN1CCCOC	961329256	XWMBHJYCMRDAKH-CYFREDJKSA-N	382.548	4.665	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1ccc(Cl)c(O)c1Cl)N(C)[C@H](C)C2	962642044	YECCEPOOKYZPNX-MGNBDDOMSA-N	382.287	4.682	0	1	GJAF	
COCC[C@@]1(c2ccc(F)cc2)c2cccc(F)c2CCN1[C@H]1CCSC1	962717534	VBHLHSNMRWDOAP-PGRDOPGGSA-N	389.511	4.609	0	1	GJAF	
Clc1ccc2nc([C@@H]3c4ccsc4CCN3Cc3cccnc3)cn2c1	962998803	WCSUEDDCAOBJPJ-FQEVSTJZSA-N	380.904	4.592	0	1	GJAF	
CCOc1c(Cl)cc(-c2nc(-c3ccc(C(=O)O)cc3)no2)cc1Cl	1857617868	GHXGJOLUNUZQMR-UHFFFAOYSA-N	379.199	4.807	0	1	GJAF	
CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@H](C)[C@@H](O)C[C@H](O)C=CC=Cc1ccccc1	2356553285	UEOXWGVEBWQAGO-AHUIIHECSA-N	398.543	4.538	0	1	GJAF	
COc1c(C)c(OCC=C(C)CCC=C(C)C)cc2c1C(=O)N(CCO)[C@@H]2C	2356644480	IDKSCTLOZOTDPO-GOSISDBHSA-N	387.520	4.584	0	1	GJAF	
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356827704	IOOKJGQHLHXYEF-WQZAEXCESA-N	388.548	4.894	0	1	GJAF	
CCCCNC(=O)[C@]1(C)CCN1C(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C	61896460	GAFMESXEJMSWLM-DEOSSOPVSA-N	384.564	4.557	0	3	GJAF	
CCOc1ccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)NCC(C)C)cc1	774435	WKGGPFFWIQRPDD-UHFFFAOYSA-N	394.471	4.802	0	1	GJAF	
COC(=O)[C@@]1(Cc2cccc(Cl)c2)CCCCCCN1C(=O)c1ccccc1	1636536	WWEXICISQQYNDF-QHCPKHFHSA-N	399.918	4.901	0	1	GJAF	
CC(C)N1C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2cc3c(cc21)OCO3	39290289	RLLGMFGHJILQRE-KRWDZBQOSA-N	379.243	4.750	0	1	GJAF	
Cc1ccc(NC(=O)c2ccc3ncccc3c2)cc1O[C@H]1CCN(C(C)C)C1	45322147	ZWOBXPJTZKFKHR-NRFANRHFSA-N	389.499	4.657	0	1	GJAF	
O=c1c(Cc2ccccc2)c(-c2ccccc2)[nH]c2ccc(N3CCOCC3)cc12	72114214	TZISHJXJDXXRJX-UHFFFAOYSA-N	396.490	4.623	0	1	GJAF	
Cc1ccc(NC2=NN(C(=O)COc3ccccc3Cl)C(C)(C)S2)cc1	103172330	DUHKJZJBILYDGU-UHFFFAOYSA-N	389.908	4.722	0	1	GJAF	
C[C@H](NCCCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	141872459	NRWXOVQKADBHNU-SYILLIHQSA-N	390.656	4.723	0	1	GJAF	
O=C(c1ccc(Oc2ncccc2[C@H]2CC[C@@H](O)C2)cc1)c1nc2ccccc2[nH]1	148345091	TUAVGKFIHWNWGL-DLBZAZTESA-N	399.450	4.610	0	1	GJAF	
CCOc1cccc(O)c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586991517	KSPRQAMEVVBXFX-UHFFFAOYSA-N	383.403	4.923	0	1	GJAF	
Cc1nc(Br)sc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1	587011195	MARJGBXQCSBEBX-UHFFFAOYSA-N	378.173	4.656	0	1	GJAF	
C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4c(S)nc(S)nc4[nH]3)c21	587033110	SXHDWFJVHYTOJS-SECBINFHSA-N	399.570	4.889	0	1	GJAF	
COc1cnc(-c2nc3cc(Br)c(OC(C)C)cc3[nH]2)cc1Cl	587064185	CZSLUIHNGWKOGI-UHFFFAOYSA-N	396.672	4.837	0	1	GJAF	
FC(F)(F)c1nn(CCc2nc3ccnc(Cl)c3[nH]2)c(C2CC2)c1Cl	587117989	YSTUMNQRKBRSSV-UHFFFAOYSA-N	390.196	4.600	0	1	GJAF	
Cc1c(Br)ccc2nc([C@@]3(C)C=C(c4ccccc4F)NO3)[nH]c12	587155709	KPRZQDKUGGNYGP-GOSISDBHSA-N	388.240	4.564	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3c(F)cccc32)[C@H]1c1ccc(F)cc1	587340526	YDLYQNYQAFILHA-JTHBVZDNSA-N	378.374	4.871	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OCCC(C)C)c(OC)c1)[C@@H](C2)C3=O	587444009	XXWSYEBYSAMXSI-GAJHUEQPSA-N	382.456	4.617	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(C=O)c1Br)CC2=O	587455791	GAYSZTISMBWCMQ-QGZVFWFLSA-N	389.245	4.626	0	1	GJAF	
Cc1ccc([C@@]2(c3cc(C=O)n(C)c3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587513724	UJMHUFKOUVRCCP-AREMUKBSSA-N	399.490	4.934	0	1	GJAF	
COC(=O)[C@@]1(C)CCc2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587524260	LBZTZWOLODVOLI-JWQCQUIFSA-N	390.479	4.552	0	1	GJAF	
C[C@H](c1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1)N(C)C	587571486	LHHIALQHJJTIAE-FVFQAYNVSA-N	389.451	4.718	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2cccnc2cc1F	587571914	SGAMLGOHYYESOJ-OFNKIYASSA-N	387.366	4.782	0	1	GJAF	
C[C@@]1(c2cc3c(s2)CCC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587617494	JUKWQURBNPUIHJ-KNQAVFIVSA-N	378.449	4.819	0	1	GJAF	
CC(C)Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)C(F)(F)F	587621750	INWFPWNKYNTFDR-UHFFFAOYSA-N	388.187	4.750	0	1	GJAF	
CN(C)C1CCN(c2c(-c3c[nH]c4ccccc34)[nH]c3cccc(F)c23)CC1	587637134	VZRUQWGZZLDDFJ-UHFFFAOYSA-N	376.479	4.986	0	1	GJAF	
COc1cc(Cl)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587696812	FSUKDOQYHJMLJW-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
CCOc1cc(F)ccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587730074	WSTSEBKOYWWKDQ-XTZNXHDOSA-N	382.248	4.750	0	1	GJAF	
COc1ccc(CCCc2nc3cc(Br)cc(F)c3[nH]2)c(OC)c1	587929473	UWWHLCDGBMBWIJ-UHFFFAOYSA-N	393.256	4.657	0	1	GJAF	
CC(C)(C)C[C@H](N)CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3	653686454	JMDBJTBOAUQGLG-HNNXBMFYSA-N	395.576	4.808	0	1	GJAF	
Clc1ccc2c(NCCCNc3nc(Cl)cc(Cl)n3)ccnc2c1	653876566	CUPZENZVJVFSFG-UHFFFAOYSA-N	382.682	4.899	0	1	GJAF	
O=C(O)CSC[C@@]1(c2ccccc2)NCCc2cccc(-c3ccccc3)c21	962670459	RGRBVULMPJYYRY-DEOSSOPVSA-N	389.520	4.561	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@]3(c1ccccn1)c1c(C)cccc1C	963050773	DASHDSVBYKHVCR-AREMUKBSSA-N	395.506	4.693	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]21CCCC[C@@H]1N1C[C@@H](C)C[C@H](C)C1	963258147	NYKHNVHBRMAAOX-VPZAWKCMSA-N	376.972	4.610	0	1	GJAF	
Oc1ccc2c(c1)[C@]1(NCC2)c2ccccc2COc2cc(C(F)(F)F)ccc21	963329815	UWGUNEXSDCMQKU-QFIPXVFZSA-N	397.396	4.741	0	1	GJAF	
Oc1ccc2c(c1)[C@](c1ccccc1CN1CCCC1)(C1CCCCC1)NCC2	963340002	DROSOBJKMFNLMI-AREMUKBSSA-N	390.571	4.958	0	1	GJAF	
O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CC2CCOCC2)c2ccccc12	1772640621	OLQHWJLPOCQLQY-UHFFFAOYSA-N	392.543	4.767	0	1	GJAF	
CC(C)(C)c1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(C(F)(F)F)cc2)cc1	1857749247	ZCQXEMXEIUCLNT-QGZVFWFLSA-N	393.405	4.949	0	1	GJAF	
O=S(=O)(Cc1ccccc1F)c1ccc2cc(Br)ccc2c1	1857765657	IGXBHQOXWFPBND-UHFFFAOYSA-N	379.250	4.715	0	1	GJAF	
Cc1cc(-c2cn3cc(Br)ccc3n2)ccc1NC(=O)C(F)(F)F	28710752	DJEXJQCMTFHXCD-UHFFFAOYSA-N	398.182	4.573	0	1	GJAF	
C[C@H]1CN(Cc2ccccc2)CCN1c1ccc(NC(=O)c2cccs2)cc1	45187291	QOZHHSSHKALRKE-SFHVURJKSA-N	391.540	4.711	0	1	GJAF	
Cc1c(-c2ccnc(N)n2)sc2ccc([C@@H](N)c3cccc(Cl)c3)cc12	49037188	BZRVKEGDBCUXDD-SFHVURJKSA-N	380.904	4.950	0	1	GJAF	
COc1cccc2c3c(c(=O)[nH]c12)Sc1cc(Br)ccc1N3	64416765	IAUNREMNWZJPKF-UHFFFAOYSA-N	375.247	4.507	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1ccc(Cl)cc1)n2C[C@H]1CCCO1	82186250	PSYDYHQZAGLOAB-QGZVFWFLSA-N	399.926	4.928	0	1	GJAF	
COc1cc(C/C(=C/c2ccc(Cl)cc2Cl)[N+](=O)[O-])cc(OC)c1OC	84733854	KJUOPQIHTFAMND-ZROIWOOFSA-N	398.242	4.880	0	1	GJAF	
Cc1ccc(C(=O)O)cc1-c1cnc(N)c(N[C@H](C)c2ccc(Cl)cc2)n1	96284832	ARFUEGGWDJJGFD-GFCCVEGCSA-N	382.851	4.559	0	1	GJAF	
Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)c4ccc(F)cc4)cc23)c1	116964798	QCPAUISMLXFQME-UHFFFAOYSA-N	389.430	4.583	0	1	GJAF	
CCO[P@@](=O)(CC)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1	169346814	VSRDDEIEFMDGOS-NDEPHWFRSA-N	397.415	4.856	0	1	GJAF	
Cc1nnc(SCCCCOc2c3ccoc3cc3oc(=O)ccc23)s1	202172134	ANTAPHYDQSIFIK-UHFFFAOYSA-N	388.470	4.650	0	1	GJAF	
CN(C(=O)Nc1ccccc1)c1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2n1	299865147	NKHGEJCOAAXJED-UHFFFAOYSA-N	382.427	4.775	0	1	GJAF	
CC1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3c(n2)C2(CCCC2)CC3)CC1	299869648	UZUWIFHFWUHYRZ-UHFFFAOYSA-N	392.551	4.815	0	1	GJAF	
Cc1cc(C(=O)O)cc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1	473126110	ZCTCYPHNCAGBGR-MKZZRHPPSA-N	390.405	4.737	0	1	GJAF	
Cc1cc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc2cc1F	587063971	GXKSPQYMTYJSJU-UHFFFAOYSA-N	397.837	4.572	0	1	GJAF	
Cc1cc(Br)c(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1F	587138175	ZFMUYRDSFIIPJN-UHFFFAOYSA-N	377.110	4.996	0	1	GJAF	
CC(=O)c1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2c1	587182633	LDNWAFKJIPKFPQ-UHFFFAOYSA-N	396.615	4.691	0	1	GJAF	
COc1ccc(S(=O)(=O)CCCC(=O)c2coc3ccc(Cl)cc23)cc1	587279667	ZSMPXRCEGLYRJM-UHFFFAOYSA-N	392.860	4.532	0	1	GJAF	
CCc1cccnc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335289	HCEBEKJNXCHSIR-NFBKMPQASA-N	377.415	4.763	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350955	LYQSSTBHROGVSV-ISKFKSNPSA-N	390.410	4.741	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3ccccc3nc1N1CCCCC1)O2	587401097	SLJXTIKYDRCMHT-QFIPXVFZSA-N	387.483	4.822	0	1	GJAF	
CC[C@@]1(c2ccc(Br)c(C)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587412179	HTFSCMPKQGHCLQ-QRWLVFNGSA-N	387.273	4.819	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc[nH]1)(c1cc(Cl)ccc1N)CC2=O	587462505	ONMAJJXVBNGVKQ-JOCHJYFZSA-N	396.874	4.817	0	1	GJAF	
CCCOc1ccc2c(c1)[C@@]1(CCO2)CC(=O)c2ccc(O)c(CCC)c2O1	587492664	RQSAEZCJPCYSFR-HSZRJFAPSA-N	382.456	4.777	0	1	GJAF	
CN(C)/C=C/[C@@]1(c2cc(F)cc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587500775	CVWQYYMKMWNFKV-ZUTVHTERSA-N	383.438	4.780	0	1	GJAF	
CC[C@]1(c2ccc(OC(=O)OC)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587527561	WWCANTXWFFYMPV-HSZRJFAPSA-N	380.440	4.981	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1[nH]c2nccc-2cc1Cl	587547177	LBDSPRKQQIWSPX-UZLBHIALSA-N	392.798	4.576	0	1	GJAF	
CC(C)(C)[C@@]1(c2ccc(N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587576797	IHCCKTIWOOXNRY-YKSBVNFPSA-N	389.451	4.878	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]nc1C1CCCCC1	587595318	NEEXZSQSCPWWLQ-CVDCTZTESA-N	390.439	4.866	0	1	GJAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1nc2ccccc2s1	587656128	BAZJBEIZESKTHO-UHFFFAOYSA-N	391.402	4.941	0	1	GJAF	
Cc1ccc(F)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1F	587720025	QSBGZTGKHPWEPH-XTZNXHDOSA-N	384.239	4.973	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3cccnc3cc2F)N1	587729684	HJXKKAJKJWVUKO-GIGQVBGESA-N	389.243	4.899	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc3cc(F)ccc3s2)N1	587734444	RMBPJFFUOIODIL-VPTHRUTESA-N	395.272	4.961	0	1	GJAF	
Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1C1CC1	587752352	RJDDPKDYYFHVNL-OVWNDWIMSA-N	377.301	4.965	0	1	GJAF	
COc1cc(C)c(/C=C/[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cn1	587775326	ZEWBEAWXURFMPV-LEOCGOGGSA-N	391.284	4.589	0	1	GJAF	
CCOC(=O)[C@H]1CC[C@H]([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1	587793318	DHPJBXPZVIEBQP-RSLFNQERSA-N	398.316	4.533	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C2CC2)(C(C)(C)C)N1	587814319	GYWAIBPTBQRFCA-WYRIXSBYSA-N	382.317	4.733	0	1	GJAF	
COc1ccc([C@@H](c2ccccc2)c2nc3cc(Br)cnc3[nH]2)cc1	587933857	XHHWQKUNORMAPM-GOSISDBHSA-N	394.272	4.909	0	1	GJAF	
O=C(O)c1cc(Br)cc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12	587964791	HZSFFZLUPKGKCS-UHFFFAOYSA-N	387.277	4.863	0	1	GJAF	
COc1ccc(COC[C@@H]2[C@@H]3CCc4c(OC)cccc4[C@@]3(C)CC[C@H]2O)cc1	1772586088	GBAGHDPJBUUSFH-JVICHNFNSA-N	396.527	4.512	0	1	GJAF	
O[C@@H](c1ccccc1)c1cnc2scc(-c3ccc(Br)cc3)n12	1857547599	OGMJVIXHCYJMBC-KRWDZBQOSA-N	385.286	4.907	0	1	GJAF	
COc1ccc2cc(-c3cn(Cc4cc(-c5ccccc5)no4)nn3)ccc2c1	1857769310	RZQKZBCCTXHTJY-UHFFFAOYSA-N	382.423	4.810	0	1	GJAF	
CC(C)=CC=C[C@](C)(O)CCOc1ccc(CCNC(=O)c2ccccc2)cc1	2356727260	LDJGFVIFCPBTNK-VWLOTQADSA-N	393.527	4.701	0	1	GJAF	
COc1ccc2c(c1)N=C1CS[C@@H](c3cccc(Br)c3)N1C2	6019822	HCAQRHPXCUKBBE-KRWDZBQOSA-N	375.291	4.749	0	1	GJAF	
CNc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1	13740879	BDNXZVDZNNJIJO-UHFFFAOYSA-N	383.467	4.657	0	1	GJAF	
O=C(O)C[C@@H]1C(C(=O)O)=Cc2cc(OCc3c(Cl)cccc3Cl)ccc21	27872987	AAWHXQDKRBHVTN-ZDUSSCGKSA-N	393.222	4.612	0	1	GJAF	
Cc1cc(F)ccc1C1=Nc2c(Br)cccc2S[C@@H](C(=O)O)C1	28976846	CELHAJAGBOWYFG-OAHLLOKOSA-N	394.265	4.966	0	1	GJAF	
COc1ccc(-c2cc3n(n2)CCN(Cc2ccc(C(C)(C)C)cc2)C3=O)cc1	40847804	XJFANOVWOWABDA-UHFFFAOYSA-N	389.499	4.512	0	1	GJAF	
O=C(O)c1cc(C(=O)O)c2cc(-c3ccc(-c4ccccc4)cc3)cc(O)c2n1	64415700	LDCYVDZDHVHBCV-UHFFFAOYSA-N	385.375	4.671	0	1	GJAF	
CC1CCN(c2ncc(C(=O)N[C@@H]3CCCC[C@@H]3C)c(-c3ccccc3)n2)CC1	82132574	DOJLZJGWKXLZCG-GHTZIAJQSA-N	392.547	4.688	0	1	GJAF	
COC(=N)c1nc2ccc3ncnc(Nc4ccc(F)cc4Cl)c3c2s1	96270443	ZQVADOVUSXDTNV-UHFFFAOYSA-N	387.827	4.747	0	1	GJAF	
COc1cccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)c1OC	143019689	YFIHHMAQYZRSSI-UHFFFAOYSA-N	397.438	4.934	0	1	GJAF	
O=C(c1ccc(Oc2ncccc2[C@H]2CC[C@H](O)C2)cc1)c1nc2ccccc2[nH]1	148345285	TUAVGKFIHWNWGL-IRXDYDNUSA-N	399.450	4.610	0	1	GJAF	
Cc1cc2c(cc1-c1cnc(NCc3c(F)cccc3F)nc1)OC(F)(F)O2	149810872	QULPSNYDZVYBKP-UHFFFAOYSA-N	391.324	4.664	0	1	GJAF	
COc1ccc2c(c1)CN(C(=O)Nc1ccc(NC(=O)CC3CCCC3)cc1)C2	166252931	WPCGJAPGMAODGU-UHFFFAOYSA-N	393.487	4.762	0	1	GJAF	
c1cc(N2CCN([C@H]3CC[C@@H](c4c[nH]c5ncccc54)CC3)CC2)c2cc[nH]c2c1	169720734	SUDVGSMYIGYUJU-WGSAOQKQSA-N	399.542	4.893	0	1	GJAF	
CCCCCNC(=O)[C@H]1C(C)=Nc2ccnn2[C@@H]1c1ccc(Cl)c(Cl)c1	169720757	BSNFYJQHPMCQJR-ZWKOTPCHSA-N	393.318	4.808	0	1	GJAF	
COc1cc(OC)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4C)cc3)[nH]c2c1	586879925	USKGOOWOZWYMEO-UHFFFAOYSA-N	388.423	4.921	0	1	GJAF	
CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587040178	LHOMWWBXWIMLHZ-NSHDSACASA-N	391.390	4.703	0	1	GJAF	
Cc1cc(Cl)cc2nc(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c12	587042464	KPIFRHQDZCFLMY-AWEZNQCLSA-N	378.284	4.834	0	1	GJAF	
COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cc(C(F)(F)F)ncc2[nH]1	587044493	FDTJNYDMNYEWKL-UHFFFAOYSA-N	392.164	4.968	0	1	GJAF	
FC1(c2nc3c(Br)cnc(Br)c3[nH]2)CCCCC1	587131315	DQWKJHDFTRJDLA-UHFFFAOYSA-N	377.055	4.612	0	1	GJAF	
Cc1nc2[nH]c(-c3c(F)c(F)c(S)c(F)c3F)nc2cc1Br	587135151	UMDVRIHSIUMWIS-UHFFFAOYSA-N	392.175	4.541	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)c(F)c2)c1	587147326	MBQUPBOKIDOZLI-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
Clc1cccc2nc(/C=C/c3cccc(I)c3)[nH]c12	587183472	CRNKNOUKNBAVQD-BQYQJAHWSA-N	380.616	4.991	0	1	GJAF	
CCOC(=O)CNc1ccc(-c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)cc1	587227729	UIFUADNGILMGJA-UHFFFAOYSA-N	397.784	4.877	0	1	GJAF	
CCCn1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1	587343673	UOXQGHXJAVMFNR-GMAHTHKFSA-N	394.446	4.721	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(-c3cccc(C(=O)O)c3)cc1)O2	587406014	CNFQQRNOLCIXNY-XMMPIXPASA-N	387.435	4.823	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccc(NC(=O)c4ccc(C)cc4)c1)[C@@H](C2)C3=O	587433943	XODSXXZIYSVCBV-GBXCKJPGSA-N	399.446	4.745	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@](C)(CC)Oc2ccc(N)cc21	587472329	GQANRIJEWHZTTA-PKTZIBPZSA-N	381.472	4.739	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCc3c1[nH]c1cc(N)ccc31)CC2=O	587484947	OTJCXJAHPSMOGY-QHCPKHFHSA-N	376.456	4.605	0	1	GJAF	
C[C@]1(c2ccc(-n3cccn3)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587507592	RHAAXJYYVWCTIC-HSZRJFAPSA-N	376.431	4.771	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2nccc-2c1Cl	587551470	FQDONHPVJOPAFC-OXJNMPFZSA-N	392.798	4.576	0	1	GJAF	
COc1cccc(CC[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1F	587566820	BFOFXFVRWQTEQC-PXNSSMCTSA-N	394.398	4.503	0	1	GJAF	
Cc1cccnc1-n1cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587576873	LBZXBBGCCZXPSF-NFBKMPQASA-N	398.418	4.589	0	1	GJAF	
COc1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587594553	ORWWDQCRMIHKBQ-CVDCTZTESA-N	376.408	4.721	0	1	GJAF	
Cc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C)c1O	587606361	DUFSDLVCZKJIKW-WMZHIEFXSA-N	376.408	4.592	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(S)[nH]c2ccccc12	587613654	OPLVKHADSLXKMG-GHTZIAJQSA-N	389.432	4.865	0	1	GJAF	
CC(=O)[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587701489	NLPGARNPGFVPRH-XTZNXHDOSA-N	396.687	4.608	0	1	GJAF	
Cc1ccc(F)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1F	587719731	QNQVAYGRBAIZNP-XTZNXHDOSA-N	384.239	4.973	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](C)Oc3ccc(F)cc32)N1	587731107	KGFJIKBPVMPWFF-XCJKDKRRSA-N	394.259	4.676	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(N3CCCC3)c2)N1	587763909	AOYACNAUJCUKIX-RNODOKPDSA-N	389.312	4.812	0	1	GJAF	
CC(C)C(=O)[C@H]1CCCC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587824131	URBGQVRXSGSDDH-BBEGDGIKSA-N	382.317	4.733	0	1	GJAF	
Cc1ccc2c(c1)OCCC[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587836653	WZSHDWSFINYCIC-XCLFUZPHSA-N	390.296	4.847	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CSCCc3ccccc32)N1	587855588	JQRZUDLOTIWIJY-BUXKBTBVSA-N	392.337	4.655	0	1	GJAF	
O=C([C@H]1Cc2ccccc2[C@@H](c2c(F)ccc(Cl)c2Cl)N1)C(F)(F)F	962732065	WJYZGSJLQCTKMT-DOMZBBRYSA-N	392.179	4.868	0	1	GJAF	
C[C@]1(c2cccc(S)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962953597	JHHNPISNIBGZKR-LJQANCHMSA-N	393.474	4.909	0	1	GJAF	
CC(C)CN1CC2=C(C1=O)[C@]1(C)CC[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)[C@H]1CC2	1772630246	KBSPPVAFTKEBPX-LHZMDCJRSA-N	387.564	4.889	0	1	GJAF	
CC(C)(C)NC(=O)[C@@H](c1cccc(Cl)c1)N(C=O)Cc1ccc(Cl)cc1	1857566664	LDLKFDNJJNVMDZ-GOSISDBHSA-N	393.314	4.608	0	1	GJAF	
CC(=O)c1cccc(-c2ccn3nc(NC(=O)c4cccc(Cl)c4)nc3c2)c1	1857619098	YRWDLHVBQXPFDH-UHFFFAOYSA-N	390.830	4.505	0	1	GJAF	
COc1cccc(-c2cc(NC(C)=O)c3ncc(-c4cccc(C(C)=O)c4)n3c2)c1	61929142	JKKQRHDWMSDGKL-UHFFFAOYSA-N	399.450	4.838	0	3	GJAF	
CCCCOc1cccc(-c2[nH]c3c(C(=O)OC)cnn3c2NC2CCCC2)c1	6419793	XEGWPSIZJMDQSM-UHFFFAOYSA-N	396.491	4.649	0	1	GJAF	
Cc1ccccc1/C(=C\OCCN1CCC=C(C(=O)O)C1)c1cccc(Cl)c1	13800092	VEZOMALKZRINDK-JWGURIENSA-N	397.902	4.771	0	1	GJAF	
Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1F	26289726	UIYHLSJAKSHEAX-UHFFFAOYSA-N	398.503	4.712	0	1	GJAF	
O=c1[nH]c(C2=C[C@H](N3CC=C(c4ccccc4)CC3)CCC2)nc2ccccc12	28954647	OOOJBZDZBMLXDD-OAQYLSRUSA-N	383.495	4.648	0	1	GJAF	
O=C(Nc1cccc2[nH]ncc12)N[C@H]1CCN(Cc2ccccc2)c2ccccc21	35794439	CVNOORHKMWKCEI-NRFANRHFSA-N	397.482	4.836	0	1	GJAF	
CC(C)(C[C@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc(F)c1	35815168	ANPFZNKOHNLVIS-LJQANCHMSA-N	380.385	4.906	0	1	GJAF	
CN1CCCC[C@H]1Cn1cc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c2ccccc21	35983510	MIDRJPJGWXMBPG-QTEQDKRBSA-N	393.575	4.920	0	1	GJAF	
COc1ccccc1CN[C@H]1CCCN[C@H]1C(c1ccccc1)c1ccccc1	40499169	VYTFGBLFUQBGTK-JYFHCDHNSA-N	386.539	4.738	0	1	GJAF	
O=C(N[C@H]1CC[C@@H]2CN(CC3CCCC3)C[C@@H]21)c1cc(Cl)cc(Cl)c1	66111938	HIKZIXQNTWPXDY-CCKFTAQKSA-N	381.347	4.624	0	1	GJAF	
CC(C)CN(CC(C)C)C(=O)c1cnc(N(C)CC(C)C)nc1-c1ccco1	82142873	DEWHTPLJWJASIX-UHFFFAOYSA-N	386.540	4.583	0	1	GJAF	
CCOc1ccc(CCNc2ncc(-c3ncc(C)o3)c(-c3ccco3)n2)cc1	82165988	HWHHCYCWGJRFGX-UHFFFAOYSA-N	390.443	4.753	0	1	GJAF	
CC[C@H](C)Cn1c(-c2ccoc2)nc2c(NCc3cccc(F)c3)ncnc21	82181508	ZYZCZUROVHTWMH-AWEZNQCLSA-N	379.439	4.884	0	1	GJAF	
Cc1cccc(OCC(=O)N2N=C(Nc3ccc(Cl)cc3)SC2(C)C)c1	103172332	PWRUIGSHCYJADX-UHFFFAOYSA-N	389.908	4.722	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O	169692140	VGRCPALIWBYEPM-NDBLOADZSA-N	384.516	4.702	0	1	GJAF	
O=C(O)c1cc(Br)cc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c12	587087038	GUZCLNFYKGVHPU-UHFFFAOYSA-N	390.624	4.825	0	1	GJAF	
NC(=O)c1cccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12	587159947	ZDISNNKDERLHMS-IBGZPJMESA-N	395.821	4.623	0	1	GJAF	
CC(=O)NCc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)s1	587208287	NWQQRKJOJZARAG-UHFFFAOYSA-N	384.460	4.811	0	1	GJAF	
C[C@]1(c2ccc(C(=O)O)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587378642	VZQZYWRUHOAVAX-WIYYLYMNSA-N	398.411	4.565	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccncc1)(c1cccc(C(F)(F)F)c1)O2	587383555	YQOWVCSKXKFXMR-OAQYLSRUSA-N	398.384	4.900	0	1	GJAF	
CCOc1ccc([C@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587444838	VSQVIOBXXUUPGL-BWKNWUBXSA-N	386.447	4.785	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1Cc1ccccc1OC)CC2=O	587469449	FECJZSSRQFTWIW-QHCPKHFHSA-N	391.467	4.910	0	1	GJAF	
O=C1C[C@H](c2cc(Br)c3c(c2)CCO3)Oc2c1ccc1c2CCCC1	587500501	XHKDHHWRIQLCES-LJQANCHMSA-N	399.284	4.969	0	1	GJAF	
Cc1c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2n1CC(=O)O	587516707	UTGWMTAREULQFV-NRFANRHFSA-N	389.451	4.620	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587518584	LOWBUDOXKUSCQP-CZKAHXPPSA-N	397.515	4.546	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCc1sc(Cl)cc12	587616513	DEQSLHKLKGNATP-FXAWDEMLSA-N	384.840	4.910	0	1	GJAF	
O=C(c1ccc(F)cc1)c1c(-c2ccccc2O)[nH]c2c(C(=O)O)cccc12	587637936	RGSHUKVJYKZWLW-UHFFFAOYSA-N	375.355	4.609	0	1	GJAF	
Cc1cc(C)cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1	587655634	BZAHSRWBFVSJKW-UHFFFAOYSA-N	390.389	4.647	0	1	GJAF	
Cc1csc2ncnc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)c12	587661670	AFAUNFAJWJKXTI-UHFFFAOYSA-N	388.427	4.505	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccnc2C(F)(F)F)N1	587720252	MAUKLWFERBUWJE-XLKFXECMSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)c2ccc(F)cc2)N1	587730156	IWMSOQRZYZQRJT-NSPYISDASA-N	394.259	4.750	0	1	GJAF	
CC(C)C[C@H](CN(C)C)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587743488	WRNFQVVGYOKDFT-MUKKUYKPSA-N	385.365	4.562	0	1	GJAF	
CC(C)C[C@H](CN(C)C)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587743492	WRNFQVVGYOKDFT-ZXYWRSMDSA-N	385.365	4.562	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@H]2[C@@H]2CCCN2C)N1	587763524	ZTRKRVBGCVIMNY-NNSOFZPJSA-N	395.360	4.602	0	1	GJAF	
CO[C@H](c1ccccc1)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587795664	SBRMYCSSUWFXDG-DPMMWBKBSA-N	378.285	4.725	0	1	GJAF	
Cc1[nH]c2ccc(O)cc2c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587801993	JQAZHCLQEBUFTN-UGZDLDLSSA-N	389.268	4.707	0	1	GJAF	
COc1cccc2c1[C@]1(CCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587805465	FOEWTBLSBFUUDS-ODXCJYRJSA-N	390.296	4.711	0	1	GJAF	
COc1ccc2c(c1)CCC=C2Cc1nc2c(C)c(Br)cnc2[nH]1	587935233	RBKJKFWBBYDYFV-UHFFFAOYSA-N	384.277	4.610	0	1	GJAF	
Cc1ccc(C)c(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)n1	653665240	QOBHBSIALHUBML-INIZCTEOSA-N	388.467	4.758	0	1	GJAF	
CC(C)Cn1c(-c2c(F)cccc2F)c(Cl)nc(-c2nccs2)c1=O	653787995	DTYKJTQKHFRQDS-UHFFFAOYSA-N	381.835	4.621	0	1	GJAF	
CCOC(=O)C[C@@]1(CC2CCC2)c2ccsc2CCN1Cc1cccnc1	963014138	RAUQJFALDCMDGN-QFIPXVFZSA-N	384.545	4.540	0	1	GJAF	
CCOC(=O)[C@@H]1CC[C@]2(NCCc3c(Cl)cc(Cl)cc32)c2ccccc21	963103647	GDBJWOXOPFVYQA-VFNWGFHPSA-N	390.310	4.823	0	1	GJAF	
COc1cc(-c2cccc(-c3nc4ccc(Cl)cc4[nH]3)n2)cc(OC)c1OC	1911580506	QQQNROVKKMXMHL-UHFFFAOYSA-N	395.846	4.971	0	1	GJAF	
CC(C)(C)c1noc(-c2cccc3ccccc23)c1C(=O)N[C@H]1CCCC[C@H]1O	775545	YGJJCJKVOMWOOW-RBUKOAKNSA-N	392.499	4.826	0	1	GJAF	
Clc1ccc2c(c1)C(N1CCN(c3ccccc3)CC1)=Nc1cccnc1N2	13492070	PYXKZKAPKMJWPF-UHFFFAOYSA-N	389.890	4.693	0	1	GJAF	
CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@@H](CC)[C@H](C)C(=O)O)cc1	13756194	PEKLLUDLYFSROW-LPHOPBHVSA-N	379.504	4.873	0	1	GJAF	
Cc1ccc2nc(Cc3ccc(Br)cc3)n(CCCN(C)C)c2c1	29130754	NAZLGRPSEFDGBZ-UHFFFAOYSA-N	386.337	4.650	0	1	GJAF	
CC[C@H]1COc2c(F)ccc(F)c2[C@@]1(C)S(=O)(=O)c1ccc(Cl)cc1	49112113	ACGBRRFBEXMDKU-VOJFVSQTSA-N	386.847	4.726	0	1	GJAF	
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c(Br)cccc21	62224772	BEZKFNRZGGBEQX-IBGZPJMESA-N	378.285	4.704	0	1	GJAF	
Fc1ccc(-c2nc3sc(Cc4ccccc4)nn3c2Br)cc1	71281259	AFBWTWGHKGVBGC-UHFFFAOYSA-N	388.265	4.950	0	1	GJAF	
c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@H](C4CCOCC4)N3)n2)cc1	84687821	WTEHMPUGVAOZBF-GGAORHGYSA-N	398.510	4.913	0	1	GJAF	
Cc1ncsc1CCn1cc(NC(=O)CCS/C=C\c2ccccc2)cn1	107054894	OFCZZOHNBQVHDC-FLIBITNWSA-N	398.557	4.623	0	1	GJAF	
Cc1cc(S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc2c3c(oc12)CCNC3	147521251	RVDKSLLZDKIBEI-UHFFFAOYSA-N	396.295	4.527	0	1	GJAF	
CN1C(=O)CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C(=O)c5ccc[nH]5)CC[C@@H]4[C@@H]3CC[C@@H]12	169370035	OWMWQKPUPFZUNE-LMVSYABHSA-N	382.548	4.677	0	1	GJAF	
O[C@@H](COc1cccc(-c2cccc(Cl)c2)c1)CN1CCc2ccccc2C1	219764218	XAFLNRCMDMTPMW-HSZRJFAPSA-N	393.914	4.805	0	1	GJAF	
O=C1c2ccccc2C(=O)N1CCCCCCCNCc1cccc(Cl)c1	299857308	FGKIQUDSHAMYKF-UHFFFAOYSA-N	384.907	4.676	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCN(C3CCCC3)C2)[C@H]1c1ccc(F)cc1	587342240	CVAFIHLQOAHWRY-LADGPHEKSA-N	395.474	4.667	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cn(C)nc1-c1ccc(F)cc1)CC2=O	587471265	KLOJREDHLOBACW-HXUWFJFHSA-N	380.419	4.591	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@@H]1N[C@@H]1c1ccccc1)CC2=O	587487443	VUCYJXWFMMSHBZ-LGPLSSKUSA-N	399.490	4.919	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cccc(Oc3ncccn3)c1)CC2=O	587489702	NEFWAUPFGIINDO-QHCPKHFHSA-N	390.439	4.808	0	1	GJAF	
O=C1C[C@]2(Oc3c1ccc1c3CCCC1)[C@H]1CC[C@@H]2CN(Cc2ccccc2)C1	587518348	GHKJOAYNDFWNER-VSVJTWGKSA-N	387.523	4.811	0	1	GJAF	
O=C1C[C@@](Cc2ccccc2)([C@@H]2CCCNC2)Oc2c1ccc1c2CCCC1	587524906	MIXZRCNVLKUAMR-NLFFAJNJSA-N	375.512	4.512	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCc1c(Cl)cc(F)cc12	587574110	YXTWGKWMPBBHOX-DENIHFKCSA-N	396.801	4.988	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(F)(F)F)nc2)N1	587710457	CVXWCWJVHCMRGM-AYVTZFPOSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(F)cc(F)c2F)N1	587722605	YTAPFXLUOPRSDY-WNWIJWBNSA-N	388.202	4.803	0	1	GJAF	
CC[C@]1(c2ccc(O)c(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587726390	XAVOIMBBFOJYAK-XTZNXHDOSA-N	382.248	4.621	0	1	GJAF	
CC(C)[C@@]1(Cc2cccnc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587777919	JWBXIRBRTIKMPW-ORAYPTAESA-N	377.301	4.611	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCOCc2ccccc2)N1	587790752	GIEKIASVJUBESJ-VBKZILBWSA-N	392.312	4.945	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587805936	GWGIHGHYINZYPP-BUXKBTBVSA-N	378.285	4.837	0	1	GJAF	
COc1ccc2c(c1OC)[C@](C)(c1cscc1Br)N(C)[C@H](C)C2	962621487	GZWQLIQSSBOWSE-ZMZPIMSZSA-N	396.350	4.668	0	1	GJAF	
CC(=O)N1CCc2cc([C@@]3(C)NCCc4cccc(-c5ccccc5)c43)ccc21	962671393	RVBOGTQHVJVCKW-AREMUKBSSA-N	382.507	4.672	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccnc2-c2ccc(C(=O)O)cc2)N1	962945936	HPUNMCVVZIVTQL-GAJHUEQPSA-N	397.478	4.942	0	1	GJAF	
O=C(O)C[C@H](c1cc(F)cc(-c2cccc(OC(F)(F)F)c2)c1)c1ncco1	1772633478	JJPKKOHAGZZXDK-MRXNPFEDSA-N	395.308	4.986	0	1	GJAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(-c2cc[nH]n2)c1	1772638924	JKQZZTNEERAJRG-UHFFFAOYSA-N	381.741	4.881	0	1	GJAF	
Cc1c(C(=O)NCCc2ccc(N3CCCC3)cc2)oc2ccc(Cl)cc12	1857570761	NTXIIFJFFDAJQL-UHFFFAOYSA-N	382.891	4.967	0	1	GJAF	
O=C1CN(C2CCCC2)[C@H](c2ccccc2)c2cc(Br)ccc2N1	1911577225	ONGUXQUKVGCTHB-HXUWFJFHSA-N	385.305	4.735	0	1	GJAF	
Cc1[nH]c2ccc(-c3nnc(SCC(=O)c4ccccc4F)o3)cc2c1C	1223303	GIWNUPQCWAXXQL-UHFFFAOYSA-N	381.432	4.949	0	3	GJAF	
C[C@@]1(C(=O)Nc2ccccc2)CCN1C(=O)CCc1ccc(Cl)cc1Cl	61908126	RKENEHNNEWRWTK-FQEVSTJZSA-N	391.298	4.556	0	3	GJAF	
Cc1n[nH]c2ccc(-c3cncc(OCCC[C@@H](N)Cc4ccccc4)c3)cc12	14957884	LZANKSAKOUCWLW-OAQYLSRUSA-N	386.499	4.662	0	1	GJAF	
CC1CCN(CC[C@@H](C)[C@@H](C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1	27642069	HDRKAESDTHKWJZ-HUUCEWRRSA-N	392.392	4.914	0	1	GJAF	
CCCN(CC1CC1)c1cc([C@@H](C)c2c(OC)cc(OC)cc2OC)nc(C)n1	28369128	VWAWFBCZYSECQQ-OAHLLOKOSA-N	399.535	4.589	0	1	GJAF	
O=C1[C@H](Cc2ccccc2)NC/C=C\C[C@H](c2ccco2)N1Cc1ccccc1	36383121	FEOKNKSGMNNDFL-AHSWYQDFSA-N	386.495	4.510	0	1	GJAF	
CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1Cl	64373400	CNTAANPJASRTAO-QGZVFWFLSA-N	377.669	4.800	0	1	GJAF	
CCCCOc1ccc2cc(-c3ccc(CN4CC(C(=O)O)C4)cc3)oc2c1	66065878	YYGOOFBZBZGBKL-UHFFFAOYSA-N	379.456	4.795	0	1	GJAF	
N=C(N)C1(NC(=O)CCCCCCCCCCOCC2CCCCC2)CC1	71319090	JGGYBYKHLZWYGX-UHFFFAOYSA-N	379.589	4.679	0	1	GJAF	
O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H]1Cc1ccccc1)Nc1ccccc1	72101752	XXIAYZNJGJLRGN-UPVQGACJSA-N	398.506	4.533	0	1	GJAF	
COc1cccc(-c2cc(NCc3ccc(F)cc3C(F)(F)F)ncn2)c1	82160944	PWKRDVSRWJJBLB-UHFFFAOYSA-N	377.341	4.922	0	1	GJAF	
CC1(C)Oc2cc(C(=O)c3coc4ccccc34)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21	84655261	IGDLLEIQVYQAGP-QGPMSJSTSA-N	392.451	4.785	0	1	GJAF	
Cc1cccc(C(=O)N2CCC[C@H](c3nc(-c4ccccc4)no3)C2)c1Cl	95587762	NSHUDYFKLICGEF-INIZCTEOSA-N	381.863	4.718	0	1	GJAF	
COc1ccc2c(C(=O)c3ccc(F)cc3)c(-c3ccc(OC)c(O)c3)[nH]c2c1	96937890	LQNKJZRMSFVPIK-UHFFFAOYSA-N	391.398	4.928	0	1	GJAF	
CCCCCc1cc2c(CCCCCN)cc(CCCCCN)cc2[nH]c1=N	473119904	NMUGBRWGMKRYFF-UHFFFAOYSA-N	384.612	4.723	0	1	GJAF	
CC(C)CCOc1cc2nc([C@@H](N)c3ccsc3)[nH]c2cc1Br	587025621	PBLZOBUZOPLTJD-INIZCTEOSA-N	394.338	4.860	0	1	GJAF	
C[C@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350700	XXWAFSDJJHIZLG-NZQKXSOJSA-N	388.398	4.682	0	1	GJAF	
C[C@]1(CCc2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587353893	OCIWRVKFSUHDJA-LADGPHEKSA-N	392.426	4.987	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3cc(O)ccc3C2)[C@@H]1c1ccc(F)cc1	587357545	UIWYQLQTDOYRIE-VWNXMTODSA-N	390.410	4.524	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccnc1Sc1ccccc1)[C@@H](C2)C3=O	587453831	ULILXOKZCUHHNL-LAUBAEHRSA-N	375.449	4.730	0	1	GJAF	
O=C1C[C@@H](c2cc(Br)ncc2F)Oc2c1ccc1c2CCCC1	587505301	IESWWYTYMKNNHI-INIZCTEOSA-N	376.225	4.569	0	1	GJAF	
CCOc1ccc(F)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568183	DMWKUSUIHMDESJ-DENIHFKCSA-N	380.371	4.633	0	1	GJAF	
Cc1cc(-n2cccn2)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587578828	BGTBFTMQAIRSNX-QPPBQGQZSA-N	398.418	4.589	0	1	GJAF	
Cc1ccccc1NC(=O)c1c(C)[nH]c2c1c(Br)cc1n[nH]cc12	587622748	GNXNKDUMXNJVFG-UHFFFAOYSA-N	383.249	4.676	0	1	GJAF	
Brc1cc2n[nH]cc2c2[nH]c(-c3ccccc3)c(-n3ccnc3)c12	587622930	KEICYTDHZPITEX-UHFFFAOYSA-N	378.233	4.659	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC=CC=C2Br)N1	587678465	COEZUPNTNNYOAO-MGPLVRAMSA-N	399.101	4.723	0	1	GJAF	
COc1ccc(Cl)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587700639	ZPPBWMHLDZYVAU-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc3cc(F)ccc3s2)N1	587729098	GDVJNZXLEGYIRR-VPTHRUTESA-N	395.272	4.961	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cc(F)ccc1C[C@H]2C	587733918	PEMWMVWAJFFAEV-BFKGZMGPSA-N	378.260	4.697	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(F)cc(F)c32)N1	587738374	NTXDCVSSHSTZEG-NIVTXAMTSA-N	382.223	4.590	0	1	GJAF	
CCOc1ccccc1OCc1nc2cc(Cl)cc(Br)c2[nH]1	587780434	UHQIRMBYGLBIKV-UHFFFAOYSA-N	381.657	4.957	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(-c3ccccc3)[nH]n2)N1	587799418	WWCGIIZMKTYCMH-JEOXALJRSA-N	386.268	4.602	0	1	GJAF	
COc1ccc2c(c1)[C@@H](c1ccc(OC)c(CN3CCCC3)c1)N(C(C)C)CC2	962088211	FKOKDTSJNVCFKC-RUZDIDTESA-N	394.559	4.656	0	1	GJAF	
CC[C@]1(c2ccc(OC)c(F)c2)c2cccc(F)c2CCN1[C@H]1CCSC1	962703911	NWIUINRIMOUZMT-AOMKIAJQSA-N	389.511	4.991	0	1	GJAF	
CCOc1cc([C@H]2NCCc3cnc4c(OC)cccc4c32)c(Cl)cc1OC	963046201	IKJDKHDMLBXJOM-JOCHJYFZSA-N	398.890	4.539	0	1	GJAF	
CC1(C)CCC(=O)Nc2cc(Nc3nc(NC4CC4)c4occc4n3)ccc21	1772590807	VHGFTNDTUFBOIR-UHFFFAOYSA-N	377.448	4.551	0	1	GJAF	
CC1=C[C@H](CNC(=O)C2CC2)[C@@H](C(C)C)C[C@H]1Cc1nc2ccc(F)cc2[nH]1	2356286940	UAVNLOQNSFKQBA-YQVWRLOYSA-N	383.511	4.625	0	1	GJAF	
CCCn1nc2cc(C(=O)N[C@H]3CCCc4ccccc43)ccc2c1OCC	8801880	GEXAMASDRWURCE-FQEVSTJZSA-N	377.488	4.652	0	3	GJAF	
O=C(Nc1nc(OCC(F)(F)F)cnc1/C=C\c1ccccc1)c1ccccc1	61903607	JAQOQSGBYQEPGL-QXMHVHEDSA-N	399.372	4.840	0	3	GJAF	
Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1	12349532	WGGMBWMYJSVPSG-UHFFFAOYSA-N	380.513	4.573	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@]1(C)C=C[C@@H](C(C)C)C[C@@H]1C2	15210145	JXMFDZNLCLUMOF-GGOJBBCOSA-N	386.488	4.681	0	1	GJAF	biogenic
C[C@]12C=CC(=O)C=C1C1(CC1)C[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1	26503823	XDHMEZVHMQIFCZ-BSKOOZMLSA-N	378.512	4.616	0	1	GJAF	
COc1c(OC)c(OC(=O)C(C)C)c2cc(Cl)ccc2c1OC(=O)C(C)C	29313181	YCOATEMZWLFASO-UHFFFAOYSA-N	394.851	4.633	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC(=O)[C@@]21C	33820924	ZBOSYSDRXVXLAH-YLDMDQPTSA-N	386.532	4.526	0	1	GJAF	
CC(C)[C@H](C(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1)c1ccccc1	34525203	YGTQUKLKYGNNHT-QFIPXVFZSA-N	387.483	4.899	0	1	GJAF	
O=c1cc(NCCCNCc2ccccc2-c2ccccc2)[nH]c2ccccc12	45325059	VZIUIOKUFJURRT-UHFFFAOYSA-N	383.495	4.787	0	1	GJAF	
COc1ccc(C2=NN[C@H](c3ccc4c(c3)c3ccccc3n4C)C2)cc1OC	84726656	MVJJESFPGBWHGP-IBGZPJMESA-N	385.467	4.787	0	1	GJAF	
Cc1cccc(-n2cnc3cc(C(=O)N4CCC[C@H](C(F)(F)F)C4)ccc32)c1	103226022	OUWUSBDGFIXGIS-INIZCTEOSA-N	387.405	4.748	0	1	GJAF	
O=C(Nc1ccc(F)c(-c2nc3cc(-c4ccoc4)cnc3[nH]2)c1)N1CCCC1	103271535	KWBPVDPCQXJEQH-UHFFFAOYSA-N	391.406	4.652	0	1	GJAF	
COc1cc(-c2ccc3ncnc(Nc4ccc(F)c(O)c4F)c3c2)ccc1O	143226559	SUBDZIRWBNUWKU-UHFFFAOYSA-N	395.365	4.738	0	1	GJAF	
CN(C)C1(c2ccccc2)CCC(c2ccccc2)(N(C)CCCCO)CC1	147116746	UPOUETVJUDHXGZ-UHFFFAOYSA-N	380.576	4.617	0	1	GJAF	
C[C@@H](c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1F)N(C)C	164988505	MMIPUESRMNRWKN-NSHDSACASA-N	382.460	4.877	0	1	GJAF	
Cc1ccc([C@H]2[C@H]3C(=NCCN=C3c3ccccc3)C(=O)N2c2ccccc2)cc1	169689897	KZCOHOYWSZQKDL-RDGATRHJSA-N	393.490	4.643	0	1	GJAF	
O=C(O)c1cc2ccc(N(Cc3ccccc3)Cc3ccccc3)cc2oc1=O	205343475	JRHSORWQTHPWJB-UHFFFAOYSA-N	385.419	4.698	0	1	GJAF	
O=C(CNCCc1ccccc1)N1CCc2ccccc2[C@H]1C1CCCCC1	299838413	QLIYQYJFTCJXCV-RUZDIDTESA-N	376.544	4.525	0	1	GJAF	
Clc1cnc2[nH]c(-c3ccccc3OCc3cscn3)nc2c1Cl	587030080	ZWSWJIBQIGLZGU-UHFFFAOYSA-N	377.256	4.967	0	1	GJAF	
C[C@H](NC(=O)CC(F)(F)F)c1nc2ccc(Sc3ccccc3)cc2[nH]1	587091594	GLINCXBXQWXFQX-NSHDSACASA-N	379.407	4.844	0	1	GJAF	
CCCCCOc1cc2nc(COC(F)(F)F)[nH]c2cc1Br	587123426	IJGWFSTUSOXQBB-UHFFFAOYSA-N	381.192	4.931	0	1	GJAF	
O=C(O)c1cc(Br)cc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c12	587151946	JCELSWZJBIDYJY-VHSXEESVSA-N	393.187	4.573	0	1	GJAF	
COc1cc(OC)c2[nH]c(-c3ccccc3C(=O)c3ccc(F)cc3)nc2c1	587164202	XYHKSUTZCZWLAP-UHFFFAOYSA-N	376.387	4.617	0	1	GJAF	
Cc1cc(F)c2[nH]c(-c3cc(Cl)cc(I)c3)nc2c1	587182362	IOVWRDVFWZENBT-UHFFFAOYSA-N	386.595	4.935	0	1	GJAF	
CC(C)(C)OC(=O)N(Cc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@@H]1CCCO1	587197398	ODBMODSLUFKYLR-INIZCTEOSA-N	387.524	4.777	0	1	GJAF	
CCC[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341384	WLQZHJZWZKTUAP-GGAORHGYSA-N	377.415	4.981	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(Cl)ccc1Br)O2	587378564	VQXREKFAQVQPHM-QGZVFWFLSA-N	380.669	4.874	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(C[C@@H](C)c4c(Br)cccc41)[C@@H](C2)C3=O	587418640	UQDLFAYSFPSDIN-UHMLPPNMSA-N	385.257	4.608	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CO)(c1ccc(Cl)c(Cl)c1)CC2=O	587463517	YBNWDRKOHNOKSV-IBGZPJMESA-N	381.255	4.505	0	1	GJAF	
O=C(O)CC[C@@]1(c2ccc3c(c2)CCC3)CC(=O)c2ccc3c(c2O1)CCCC3	587528920	GPBFBSOSGSBGBW-VWLOTQADSA-N	390.479	4.780	0	1	GJAF	
O=C(O)CCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2c(C(=O)O)cccc12	587637953	HFWHCVJTAHPUAT-UHFFFAOYSA-N	378.211	4.857	0	1	GJAF	
COc1cc(Cl)ccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587693907	FXNXKCZMIPUJJY-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
Cc1cccnc1[C@@]1(C(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587767928	BUZLXNYRNQIEBQ-DJJJIMSYSA-N	377.301	4.725	0	1	GJAF	
Cc1cnc2[nH]cc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2c1	587803930	QCOJPXDGCVENHX-WLRWDXFRSA-N	388.284	4.571	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2nc3ccccc3s2)N1	587854038	BDUBCQDRAQABNK-MGNBDDOMSA-N	391.309	4.996	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3scnc3c2)N1	587858600	RWFWCXCOHOPROX-HUTHGQBESA-N	377.282	4.822	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc3ccccc3s2)N1	587859958	ZHQUUXGNPXNRPS-FVMDXXJSSA-N	377.282	4.822	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(Cl)c(C(=O)O)c1	587861439	PVJUFTDUZCXBQC-UHFFFAOYSA-N	396.752	4.918	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCc1ccccc1O	587862517	QHKRBYQMXUBKGY-UHFFFAOYSA-N	390.361	4.556	0	1	GJAF	
COc1ccc(C[C@H](C)c2nc3cc(Br)c(F)cc3[nH]2)cc1OC	587927723	XBHNLFJZBYDVOL-JTQLQIEISA-N	393.256	4.828	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@H](c3csc(-c4ccccc4Cl)n3)c3cccc1c32	963017605	DATHFEOBKUJWNQ-ODXCJYRJSA-N	395.915	4.606	0	1	GJAF	
Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)c(C)c1	1857759643	DOTVVPFDFURPQD-QGZVFWFLSA-N	391.515	4.670	0	1	GJAF	
CC(C)C(=O)c1c(O)c(C=O)c2c(c1O)C[C@]1(C)C[C@@H](C(C)C)C=C[C@@]1(C)O2	2356395994	ZVVVAUDWKVLMGD-AETJINEWSA-N	386.488	4.681	0	1	GJAF	
CC(C)(Oc1ccc(NC(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)O	26400917	HTKLQJLDMYYLLW-UHFFFAOYSA-N	383.231	4.879	0	1	GJAF	
Cc1cc(C(F)(F)F)ccc1C(=O)Nc1cccc(C)c1C(=O)NC(C)C	28528999	IGFJUDMGEKBWNA-UHFFFAOYSA-N	378.394	4.713	0	1	GJAF	
CCc1ccc(CC(C)(C)NC[C@@H](O)c2cc(Cl)c(N)c(Cl)c2)cc1	45245220	DWGASVHSRMHZLO-GOSISDBHSA-N	381.347	4.782	0	1	GJAF	
COc1ccc2cc(-c3ccc([C@]4(O)CN5CCCC[C@@H]5CO4)cc3)ccc2c1	64512947	FQOHITNGFXAXCL-NOZRDPDXSA-N	389.495	4.545	0	1	GJAF	
FCCn1cc(-c2ccncc2)c(-c2ccc(OCc3ncccc3F)cc2)n1	73161694	SQYFTBKDXCODEM-UHFFFAOYSA-N	392.409	4.695	0	1	GJAF	
COc1ccc(OC(=O)c2cn(-c3ccccc3)nc2-c2ccsc2)cc1	98085433	UWGRIZWYLYDUKG-UHFFFAOYSA-N	376.437	4.829	0	1	GJAF	
CN(C)CCc1cccc2[nH]c(-c3nc(CC[C@H]4C[C@@H]5CC[C@@H]4C5)no3)cc12	101052892	ZEPVJPZDZWBOCS-NXHRZFHOSA-N	378.520	4.691	0	1	GJAF	
C=C1C=C(C)n2ncc(C(=O)N(CCc3ccccc3)Cc3ccccc3)c2N1	102884118	DRYVCCYVIZSNGK-UHFFFAOYSA-N	384.483	4.568	0	1	GJAF	
COc1ccc(-c2cn3nc(-c4ccccc4)c(Br)c3n2C)cc1	248088112	UCYFHLNOZFLQLO-UHFFFAOYSA-N	382.261	4.778	0	1	GJAF	
CCCC[C@@H]1CN2[C@H](CC[C@@H](C)[C@@H]2c2ccc(Br)cc2)C(=O)O1	253947002	DGYXEKWZWITCNQ-BNEJOLLZSA-N	380.326	4.706	0	1	GJAF	
COc1ccc2nc(NC(=O)NC(=O)c3c(Cl)cccc3Cl)sc2c1	299830519	WLRKTRCNYFLXJK-UHFFFAOYSA-N	396.255	4.574	0	1	GJAF	
COc1cc(-c2nc(-c3ccc4ccccc4c3)cnc2O)cc(OC)c1OC	299833267	KJFYOTWIEBSXOE-UHFFFAOYSA-N	388.423	4.695	0	1	GJAF	
CCc1ccnc(-c2nccn2Cc2nnc(Cc3ccc(C(C)C)cc3)o2)c1	473086887	DCPCHZADJCKYSS-UHFFFAOYSA-N	387.487	4.653	0	1	GJAF	
Cc1cc(NCc2c(Cl)ccc(Cl)c2F)c2cccc(C(N)=O)c2n1	473089361	LDHIUILCJBSKLE-UHFFFAOYSA-N	378.234	4.700	0	1	GJAF	
Cc1ccc([C@H](C)[C@@H](O)c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1	586884784	ARNHLBWYQUJQEB-XXFAHNHDSA-N	381.220	4.749	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(Cl)cc3[nH]2)cc1	586949164	SFGNUZZROCZKIW-UHFFFAOYSA-N	397.887	4.993	0	1	GJAF	
Cc1cc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2cc1F	586997007	AFJRAJPKZXKNGR-NSCUHMNNSA-N	375.197	4.672	0	1	GJAF	
Clc1cc2nc(-c3ccccc3OCc3cscn3)[nH]c2nc1Cl	587029649	SILZQGUAFHWWEG-UHFFFAOYSA-N	377.256	4.967	0	1	GJAF	
O=C(NCc1nc2cc(Cl)cc(Cl)c2[nH]1)c1cccc(C(F)(F)F)c1	587110699	AGVQJSBALWRJIJ-UHFFFAOYSA-N	388.176	4.819	0	1	GJAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3cccc(I)c3[nH]2)c1F	587151699	IGAWVFMTLPHLLG-VHSXEESVSA-N	396.178	4.717	0	1	GJAF	
Cc1cc(Br)cc2nc([C@@]3(C)C=C(c4ccccc4F)NO3)[nH]c12	587155626	JGTCQICJIPHXPR-GOSISDBHSA-N	388.240	4.564	0	1	GJAF	
Fc1ccc(-c2ccsc2-c2nc3cc(CN4CCOCC4)ccc3[nH]2)cc1	587165004	IFPYSYZYLGUYIE-UHFFFAOYSA-N	393.487	4.930	0	1	GJAF	
CCCOc1cc2nc(-c3cc(OC)cc(C)c3N)[nH]c2cc1Br	587250887	UXIZQOWEJJVFLV-UHFFFAOYSA-N	390.281	4.680	0	1	GJAF	
Cc1cccc(C(=O)Oc2cccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)c1	587402460	DEWVNVOJTGFNAM-JOCHJYFZSA-N	387.435	4.811	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CC[C@H](c4ccccc4)c4ccc(O)cc41)[C@@H](C2)C3=O	587448826	GNQNAESQSKLPGX-GSPPDTAYSA-N	398.458	4.969	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CC(=O)N(CC)c1ccccc1C)CC2=O	587470650	VQHMLEJHAACZNE-DEOSSOPVSA-N	395.499	4.820	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1cnc[nH]1)(c1cccc(C)c1C)CC2=O	587481608	GYBCQUGBWSLYRN-QHCPKHFHSA-N	376.456	4.594	0	1	GJAF	
COc1cccc(-c2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)on2)c1	587526513	PXSJZMPBRRCYCR-OAQYLSRUSA-N	375.424	4.936	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12[C@H]1C[C@H]3C[C@@H]2C[C@@](Cl)(C3)C1	587543492	KQGJBAOMNWCRCX-MXFFJFFLSA-N	396.870	4.910	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccnc2ccc(F)cc12	587569467	LNLCLQDAVGTDLI-OFNKIYASSA-N	387.366	4.782	0	1	GJAF	
CCOc1ccc(-c2nn(C(=O)C(C)(C)C)c(=O)c3ccccc23)cc1OCC	587672356	UOWHDTGDXYVIKB-UHFFFAOYSA-N	394.471	4.547	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OC(F)F)c2)N1	587713505	DHIUOLYWJGPSHD-XXFAHNHDSA-N	386.211	4.813	0	1	GJAF	
CC[C@]1(c2ccc(O)cc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587834603	SMCZZENYVZNROP-HXPMCKFVSA-N	378.285	4.790	0	1	GJAF	
CCc1cccc2c1OCC[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587836695	XKILKGIQBXWENX-FKIZINRSSA-N	390.296	4.711	0	1	GJAF	
CCc1nc(C)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)s1	587852032	JNQIRTXHNWIXGM-XLFHBGCDSA-N	383.330	4.713	0	1	GJAF	
CCOc1cc(-n2c(O)ccc2OCc2ccccc2)c(Cl)cc1C(=O)O	587942233	WQUSDLXGPPOECN-UHFFFAOYSA-N	387.819	4.512	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c(C(C)(C)c3ccccc3C)nc2c1	587955735	VBQIVQXBSOHGSH-UHFFFAOYSA-N	387.277	4.746	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)nc(Cl)nc2Cl)N1	962947461	NGVGQDGQGJSJJF-XLKFXECMSA-N	381.694	4.932	0	1	GJAF	
Cc1cc([C@@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cs1	962951579	FLMJKKSWGZKPJE-GOSISDBHSA-N	381.463	4.990	0	1	GJAF	
Cn1ncc([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1C1CC1	963832299	NQTMOMFQABDOEZ-QHCPKHFHSA-N	398.510	4.593	0	1	GJAF	
OCc1n(Cc2ccc3ccccc3c2)cc[n+]1Cc1ccc2ccccc2c1	1772588594	GEKHKEZLCRAULV-UHFFFAOYSA-N	379.483	4.671	0	1	GJAF	
COC1CCN(Cc2cc(-c3ccc(C(F)(F)F)cc3)n(C(C)C)n2)CC1	1857539374	PWBLCNOOTBHFQE-UHFFFAOYSA-N	381.442	4.761	0	1	GJAF	
Cc1ccc(C(=O)NC[C@H](/C=C/c2ccccc2)OC(=O)c2ccc(C)cc2)cc1	1857637376	NMLNOCRVDNGMIM-JYFCICGUSA-N	399.490	4.972	0	1	GJAF	
O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1Cc2c(-c3ccccc3)ccnc2O1	61906657	JWBXTVBXEWNFGT-GOSISDBHSA-N	384.357	4.710	0	3	GJAF	
COc1ccc(-c2cc([C@H](O)[C@@H]3CCCCN3)c3cc(C)cc(C)c3n2)cc1	27523664	XDZNNUSPNIMQNU-URXFXBBRSA-N	376.500	4.703	0	1	GJAF	
Clc1ccc2[nH]cc(CCN3CCC[C@@H](c4ccnc(NC5CC5)n4)C3)c2c1	40406212	MTSBERHEEBPKFF-MRXNPFEDSA-N	395.938	4.608	0	1	GJAF	in-vitro
CCOc1ccc2c(C)c(C(=O)c3cc(OC)c(OC)c(OC)c3)sc2c1	53313538	VQUHXDSONWFRBG-UHFFFAOYSA-N	386.469	4.865	0	1	GJAF	
CC(C)n1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4occn34)cc21	63539256	YMSZHISTTIUBDG-UHFFFAOYSA-N	379.370	4.865	0	1	GJAF	
CCCC(=O)Nc1nc(-c2ccccc2OC)cc(-c2ccccc2OC)n1	66112705	CYOAUUBAICPTLH-UHFFFAOYSA-N	377.444	4.566	0	1	GJAF	
Cc1cccc(N2CCN(CC(=O)N(c3ccccc3)c3ccccc3)CC2)c1C	73163669	FZMSVOLKDDDFAC-UHFFFAOYSA-N	399.538	4.790	0	1	GJAF	
COc1ccccc1CNc1ncc(-c2nc(C)c(C)o2)c(-c2ccco2)n1	82166225	XMYDHOBPGGIHLS-UHFFFAOYSA-N	376.416	4.629	0	1	GJAF	
O=C(Nc1cccc(C(F)(F)F)n1)c1cc(Cl)cc(Oc2cncnc2)c1	96939140	BVFCQFJNGZMYRJ-UHFFFAOYSA-N	394.740	4.588	0	1	GJAF	
O=C(O)Cc1ccc(Nc2nc(-c3cccc(F)c3)nc3c2SCCC3)cc1	103259133	GESZPCDZZMAXMK-UHFFFAOYSA-N	395.459	4.692	0	1	GJAF	
CC[C@@]1(C(=O)NCCc2cc(Cl)c(Cl)s2)[C@H](C)C1(Cl)Cl	103295268	KMAYJQNFSGZKSU-MADCSZMMSA-N	375.148	4.934	0	1	GJAF	
COc1ccc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC2CCCC2)cc1O	104046808	NIRAZSGNEYDJFO-OAQYLSRUSA-N	397.471	4.695	0	1	GJAF	
Cc1cn(Cc2ccc(O)c(C3CCCC3)c2)c2ccc(OCC(=O)O)cc12	299859663	YFOCJSIVBNCBRF-UHFFFAOYSA-N	379.456	4.825	0	1	GJAF	
O=C(O)c1ccccc1/C=C/c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	586881931	ZYZHWFXPPMCHRC-AATRIKPKSA-N	382.725	4.984	0	1	GJAF	
Cc1ccc(-c2ccc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cc2)o1	586902695	GKBVYHCVISUCLF-UHFFFAOYSA-N	397.438	4.858	0	1	GJAF	
CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c1	586930249	INNAKQCKZNYBRJ-UHFFFAOYSA-N	385.533	4.558	0	1	GJAF	
CCC[C@@H](C(=O)OCC)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586989427	ILXVVLSFLMUEHB-OAHLLOKOSA-N	375.424	4.599	0	1	GJAF	
CCc1ccc(-c2nc(-c3nc4cc(OC)c(C(=O)OC)cc4[nH]3)cs2)cc1	587016435	VWPOKGQOFKBCIY-UHFFFAOYSA-N	393.468	4.711	0	1	GJAF	
Cc1ncsc1-c1c[nH]cc1-c1nc2c(Cl)c(Br)cnc2[nH]1	587027764	JNCOQPWFBKTOKZ-UHFFFAOYSA-N	394.685	4.801	0	1	GJAF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cncc(Br)c2[nH]1	587075586	IZUGMQFMWOVDAP-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
Nc1ccc(/C=C\c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1	587251943	RUZDUHAFZXQNLZ-UTCJRWHESA-N	398.182	4.977	0	1	GJAF	
CCCn1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1	587343669	UOXQGHXJAVMFNR-FYYLOGMGSA-N	394.446	4.721	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCC(O)(c3ccc(C(C)C)cc3)CC1)O2	587402929	CUOODAYLUPUKCV-UHFFFAOYSA-N	379.500	4.866	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(C[C@H](c4ccccc4)Nc4ccccc41)[C@@H](C2)C3=O	587437894	BALXDSSQCKFRMV-HWHXTQLESA-N	383.447	4.895	0	1	GJAF	
CC[C@@]1(c2cc(Br)c(C)s2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587449773	CRSZQPWJIRHVJW-KZULUSFZSA-N	393.302	4.881	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(OCC(F)(F)F)c1)CC2=O	587463320	WQQRAIQGUWCQLO-GOSISDBHSA-N	380.362	4.992	0	1	GJAF	
O=C1C[C@@H](c2ccc(N3CCSCC3)cc2)Oc2c1ccc1c2CCCC1	587537574	HXKZBOIRWUGWCE-QFIPXVFZSA-N	379.525	4.825	0	1	GJAF	
C[C@]1(c2ccc(O)c(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542361	IWFSEHPOQXRPMB-WIYYLYMNSA-N	382.799	4.628	0	1	GJAF	
C[C@@]1(c2ccc(Cl)cc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587547499	LXARIDNJUDSNLA-NQIIRXRSSA-N	381.815	4.505	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc(-c2ccco2)s1	587612215	LASSTDUROKYXHW-XLIONFOSSA-N	391.404	4.812	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(COc3ccc(Cl)cc3C2)N1	587695881	JRBUYYRBVRGHMI-XTZNXHDOSA-N	396.687	4.606	0	1	GJAF	
COc1c(Cl)cccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587697416	WCGIMBZRMGZLSO-ABKXIKBNSA-N	384.676	4.874	0	1	GJAF	
COC(=O)c1cccc2[nH]c(-c3ccc(COc4cccc(OC)c4)cc3)nc12	587780863	KQPSATWMQISYCL-UHFFFAOYSA-N	388.423	4.604	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]2OCc2ccccc2)N1	587814325	YTNXPNSFTZOFHZ-GBLZOACLSA-N	390.296	4.697	0	1	GJAF	
Cc1ccc2c(c1)[C@@]1(CCCO2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587834811	MJCRATBOEVUKQG-RBZFPXEDSA-N	390.296	4.847	0	1	GJAF	
COc1ccc([C@H](O)[C@@H](C)c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1	587934347	CITRDUCNAGJSHF-IVZQSRNASA-N	386.451	4.640	0	1	GJAF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(I)cnc2[nH]1	587950851	DKNNKGKQONJDHS-JKOKRWQUSA-N	399.276	4.609	0	1	GJAF	
O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](C23CC4CC(CC(C4)C2)C3)N1	962716739	XJXJFMYBEBCXME-SXUJFHLBSA-N	397.412	4.701	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)nc(N)n2-c2ccccc2)N1	962951838	VAFJKTWBCNTYRX-DJJJIMSYSA-N	391.906	4.603	0	1	GJAF	
COc1cccnc1Nc1cc2nc(-c3cccc(C(F)(F)F)c3)[nH]c2cn1	1857758387	KDXVEJWGZVKCBD-UHFFFAOYSA-N	385.349	4.791	0	1	GJAF	
CCc1nc2c(OCc3cccc(Cl)c3)cccn2c1N(C)C(=O)C(C)C	61907723	UYMINANFXRIZSO-UHFFFAOYSA-N	385.895	4.748	0	3	GJAF	
CCN(c1ccc2nc(O)c(Cc3ccc(F)cc3)nc2n1)C1CCCCC1	2500200	ASKDSNDBSRKZNO-UHFFFAOYSA-N	380.467	4.619	0	1	GJAF	
CCc1c(Sc2cc(C)cc(C)c2)n(C/C=C/c2ccccc2)c(=O)[nH]c1=O	6424909	STNUMIXTEYJQRS-DHZHZOJOSA-N	392.524	4.580	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@@H]1C=C(C(C)C)CC[C@@]1(C)C2	15209985	GOJIPFWYRKXSJU-JPYJTQIMSA-N	386.488	4.825	0	1	GJAF	biogenic
C[C@@H]1CN(CCc2ccccc2)CC[C@@H]1N(C(=O)c1ccco1)c1ccccc1	26730059	FXCXOYFIDLBWSR-OFNKIYASSA-N	388.511	4.880	0	1	GJAF	
O=C(Nc1ccccc1)N1CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CC1	38225252	WMCIPHZRUSUYJI-UHFFFAOYSA-N	397.828	4.709	0	1	GJAF	
O=C(Nc1cc2c(cc1F)[C@H](O)C(F)(F)CC2)c1cc2cc(Cl)ccc2[nH]1	40379863	DNJDNDACBMWVBX-KRWDZBQOSA-N	394.780	4.828	0	1	GJAF	
NC(=S)Nc1cccc(OCCCCCOc2ccc(-n3cccc3)cc2)c1	40430586	NIAJFPJCKRVCOF-UHFFFAOYSA-N	395.528	4.761	0	1	GJAF	
COc1ccc(NC(=S)N2CC[C@@H]3C[C@H]2c2c(Cl)cccc23)c(OC)c1	61924119	KHEKXNDMOURSKY-PXAZEXFGSA-N	388.920	4.988	0	1	GJAF	
CC(C)c1c(O)nc(SCC(=O)c2ccccc2)nc1Cc1ccccc1	66263037	ZINFTRJVMLEPFN-UHFFFAOYSA-N	378.497	4.871	0	1	GJAF	
CCOC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2Cc1ccc(F)cc1	82151290	XDOJNRVPEZOQPG-AFXVXQJMSA-N	381.491	4.834	0	1	GJAF	
O=S(=O)(N=[S@](=O)(/C=C/c1ccccc1)c1ccccc1)c1ccccc1	103997712	WLYSQCJRGAVTEQ-OSBDDZKNSA-N	383.494	4.573	0	1	GJAF	
CC(C)(NC(=O)c1ccc2c(c1OCCC1CCCCC1)CCCC2)C(=O)O	149554713	RVQOKKHTGALHFH-UHFFFAOYSA-N	387.520	4.508	0	1	GJAF	
O=C1N=C2/C(=C/c3ccc(Cl)cc3)CNC[C@H]2[C@H](c2ccc(Cl)cc2)N1	169729998	KYRHFJFGKUVOHZ-UMYNOAJGSA-N	386.282	4.502	0	1	GJAF	
CC[C@@H](C)c1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@H](C)[C@H]3O	238782203	BADMIAYRIGHKSL-RJAOAUJVSA-N	384.472	4.941	0	1	GJAF	
Cc1c(-c2nc3c(Cl)cc(Br)cc3[nH]2)oc2c1[C@@H](O)CCC2	586904709	ABOYVQMXQVQCAI-NSHDSACASA-N	381.657	4.917	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(C)cc(Br)c2[nH]1	586915343	CYZCESFUTSMWNU-JLTOFOAXSA-N	399.288	4.850	0	1	GJAF	
COc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1OC	586990773	FAMPCZYBFYWBRL-UHFFFAOYSA-N	383.403	4.836	0	1	GJAF	
COc1ccc(Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1OC	586993642	YUJJDAVOIXSXNX-UHFFFAOYSA-N	397.430	4.760	0	1	GJAF	
COc1cc(/C=C/c2nc3ccc(C(=N)N)cc3[nH]2)cc(Cl)c1OCC(C)C	587046317	FVDRKKOCZJYXML-QPJJXVBHSA-N	398.894	4.714	0	1	GJAF	
C[C@H](c1nc2cc(Cl)ncc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128437	AETVQZQJGNOZLH-SCSAIBSYSA-N	382.148	4.946	0	1	GJAF	
N[C@H](N=O)c1ccc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1	587149022	FTZOCMYPFMBGNC-VQTJNVASSA-N	394.381	4.733	0	1	GJAF	
C[C@@]1(c2ccc(C=O)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587373242	HTLAANBTZMBFHV-FPOVZHCZSA-N	382.412	4.680	0	1	GJAF	
COc1ccc([C@H]2C[C@@]3(CCO2)CC(=O)c2ccc4c(c2O3)CCCC4)cc1	587535134	IVMTWSBKHIENER-ISKFKSNPSA-N	378.468	4.830	0	1	GJAF	
Cc1cccc2c1c([C@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)cn2C	587574919	CTQLEURLYHTERP-XUZZJYLKSA-N	385.419	4.895	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CCc1cnc2ccccc2c1	587585465	DWWIZTMXVXACDZ-JTHBVZDNSA-N	397.430	4.903	0	1	GJAF	
CC(C)(C)c1ncc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1	587613085	NGEAZWPNAYSSSP-LPHOPBHVSA-N	381.453	4.849	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1C(=S)Nc1cc(Cl)ccc1Cl	587653988	GGNPIHWVKUAAEK-UHFFFAOYSA-N	384.675	4.602	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)c2ccccc2F)N1	587726816	LBFOTYOVPMNIIX-JEOXALJRSA-N	394.259	4.750	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3cc(F)ccc23)N1	587728166	FDKOTIDMOAKOOK-DYBLOJMWSA-N	377.232	4.832	0	1	GJAF	
CC(C)Oc1ncccc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587765359	CFFDIMOCCKDPRP-HXPMCKFVSA-N	393.300	4.568	0	1	GJAF	
CC(C)n1nc(C2CC2)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587767290	XYHBSLNGKBBQLF-WYRIXSBYSA-N	392.316	4.867	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cnn(C3CCCC3)c2)N1	587767375	YPVIMWQCKIMUQN-CWTRNNRKSA-N	392.316	4.698	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnc(-c3ccccc3)n2)N1	587775532	RKQXBDITNQQXQL-HXPMCKFVSA-N	398.279	4.669	0	1	GJAF	
COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1SC	587846797	RVORXQFJGCWBKA-YPMLDQLKSA-N	396.325	4.942	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3ncsc3c2)N1	587859872	YOHUYHKTRFTZIK-MLCYQJTMSA-N	391.309	4.996	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc(Br)cc(F)c2[nH]1	587929094	FVNCERUPBJIIBL-KZULUSFZSA-N	375.241	4.918	0	1	GJAF	
C[C@@H]1CCCCC[C@@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12	962929817	UPNRVZVOBVCERK-LDLFBNOTSA-N	381.472	4.579	0	1	GJAF	
CCCN1[C@@H](c2cc(Br)c(O)c(OC)c2)c2ccccc2C[C@H]1C	963232183	CXRJPNNKKMGDOX-YJYMSZOUSA-N	390.321	4.909	0	1	GJAF	
CC(=O)c1ccc(C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc1	12582344	IDOAVOMYBKLIBA-OAQYLSRUSA-N	387.483	4.518	0	3	GJAF	
O=S(=O)(c1ccccc1)n1c(SCc2ccc(F)cc2)nc2ccccc21	5983552	COOYKOQBDPUUBU-UHFFFAOYSA-N	398.484	4.705	0	1	GJAF	
CC(C)CC(C/C=C1\C[C@](/C=C/C(=O)OC(C)(C)C)(CO)OC1=O)CC(C)C	13684024	AKVCUOZKJVRCQK-KAFBATBVSA-N	394.552	4.587	0	1	GJAF	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	27764641	WTSBNULNQDAQLS-WYGYKLAHSA-N	375.597	4.527	0	1	GJAF	
CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2ccccc21	28237604	MPASQYMKEBRLOE-JOCHJYFZSA-N	379.463	4.593	0	1	GJAF	
CCN1C(=O)N(C2CCN(C3CCC(C(C)C)CC3)CC2)[C@@H]2CCCC[C@H]21	28764679	RRSKOVHIQMVZSF-SLMMIHQXSA-N	375.601	4.734	0	1	GJAF	
COc1ccccc1NC(=O)N(CCc1nc2ccccc2[nH]1)C1CCCC1	40011783	QGQVKBKPOMUEPB-UHFFFAOYSA-N	378.476	4.591	0	1	GJAF	
O=C(c1ccc(-c2cccnc2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1	40914379	SMXWNGXKCXLZDS-UHFFFAOYSA-N	382.467	4.645	0	1	GJAF	
O=c1cc(NC2CCN(Cc3ccccc3)CC2)c2ccc3c(c2o1)CCCC3	84615621	IRRDJAYDGPAUGG-UHFFFAOYSA-N	388.511	4.748	0	1	GJAF	
CC(=O)c1ccc(-c2ccc(-c3cc(=O)cc(N4CCOCC4)s3)cc2)s1	101077069	CLXLHTCNQSLBQJ-UHFFFAOYSA-N	397.521	4.543	0	1	GJAF	
CCc1nn(C)c(C(=O)NCc2cccc(Oc3cccc(C)c3)c2)c1Cl	103275627	WKAKSSJQWUDZLR-UHFFFAOYSA-N	383.879	4.667	0	1	GJAF	
Cc1ccc(-c2noc(CCC3(c4cc(F)cc(F)c4)CCCCC3)n2)c(=O)[nH]1	114750562	SLIVNWJPVPUOBZ-UHFFFAOYSA-N	399.441	4.846	0	1	GJAF	
O=C(Nc1cc[nH]c(=O)c1)c1ccc(Cl)cc1Oc1ccc(F)cc1Cl	143213496	GOXQSPDBNHQSLA-UHFFFAOYSA-N	393.201	4.865	0	1	GJAF	
CSc1nn2cc(-c3cc4c(OCc5cccnc5)cccc4o3)nc2s1	205922366	UXMCWZWPLQMDKX-UHFFFAOYSA-N	394.481	4.900	0	1	GJAF	
COc1cc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2cc1F	586957680	ALWTYAFZEXOOKP-NDEPHWFRSA-N	394.471	4.749	0	1	GJAF	
COc1cc2c(cc1F)Cc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586988187	GAQWVVZSOHBQSZ-UHFFFAOYSA-N	383.378	4.871	0	1	GJAF	
Brc1cnc2nc(-c3c(-n4cccc4)sc4c3CCC4)[nH]c2c1	587031691	AAKCALPLRJRAQX-UHFFFAOYSA-N	385.290	4.728	0	1	GJAF	
N[C@@H](Cc1nc2cc(Cl)cc(Br)c2[nH]1)c1ccccc1Cl	587056016	GMXZUKFDBRUVEM-LBPRGKRZSA-N	385.092	4.875	0	1	GJAF	
C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc5c(c4[nH]3)CCCC5)cc2N1	587123471	IQKAJEVDWULQDH-ZUZCIYMTSA-N	375.398	4.613	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(Cl)cnc4[nH]3)cc2F)c1	587143755	KNCRYJRKGMWTEX-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(F)c(F)c3[nH]2)c(O)c1	587241224	XYESYMJTMGXNMQ-UHFFFAOYSA-N	393.393	4.703	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(=O)O)(c1csc3ccccc13)O2	587414752	OESWHOPOXDAHJM-NRFANRHFSA-N	381.453	4.517	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccn1-c1ccc(Cl)cc1C)[C@@H](C2)C3=O	587419841	MQEPTYSYRZKFSU-KSFYIVLOSA-N	379.843	4.936	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(OC(F)(F)F)c1)CC2=O	587464003	GEIJPGHAMASNDY-KRWDZBQOSA-N	396.361	4.958	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(N3CC(C)(C)C3=O)c1)CC2=O	587474481	FLXXVHNPPLXGOF-XMMPIXPASA-N	393.483	4.598	0	1	GJAF	
C[C@@]1(c2cccc3c2NCCC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587597469	UREHDZVHLHUJIL-YKSBVNFPSA-N	387.435	4.627	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCO[C@H](c1ccccc1)C2	587619828	ZRRHLBPJCPPHGO-AWRGLXIESA-N	388.419	4.644	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)o2)N1	587678836	DEOYFTMXDXSBTF-JKYUHCHBSA-N	389.062	4.567	0	1	GJAF	
CC1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)ccc2O1	587730498	JBAHAKAOKSACAY-GIGQVBGESA-N	392.243	4.801	0	1	GJAF	
Cc1nn(C(C)(C)C)c(C)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587758587	QVSRQOXCXDJLCZ-XTZNXHDOSA-N	394.332	4.780	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2nc3ccccc3o2)N1	587778137	KQBRSHUAUIZUOX-MGNBDDOMSA-N	375.241	4.527	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(C(F)(F)F)nc1	587861281	QHRJTAFFPDPAHM-UHFFFAOYSA-N	387.283	4.981	0	1	GJAF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587951280	GRQRZFSGIYYFJC-XIRDDKMYSA-N	395.507	4.669	0	1	GJAF	
Cc1ccc(C2=NO[C@@]3(C(=O)Nc4cc(Cl)ccc43)N2c2ccccc2)cc1	653849104	VBJIWIGSHYCKGV-QFIPXVFZSA-N	389.842	4.652	0	1	GJAF	
Cc1ccc([C@H]2c3ccc4ccccc4c3Oc3[nH]c(=S)n4nnnc4c32)cc1	1857616429	SXMDSOWSYQXXGP-KRWDZBQOSA-N	397.463	4.929	0	1	GJAF	
COc1cc(OC)c2c(c1Cl)C=CCCCC(=O)CCC[C@H](C)OC2=O	1857627617	KEJWPZLZSFYIMU-ZDUSSCGKSA-N	380.868	4.839	0	1	GJAF	
COCOc1ccc(C[C@H]2Cc3cccc(OCc4ccccc4)c3C2=O)cc1	1857747459	YJJXMMMUYKWHQU-NRFANRHFSA-N	388.463	4.846	0	1	GJAF	
COC[C@@H]1CCCN(C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)C1	14976789	NVMPVTIJKIMWNE-LJQANCHMSA-N	392.499	4.502	0	3	GJAF	
C[C@@]1(C(=O)Nc2ccccc2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1	61906160	DWHSPKCWGDJPAH-VWLOTQADSA-N	384.479	4.526	0	3	GJAF	
COc1cccc(NC(=O)c2cnc3c(-c4cccc(C)c4)c(C)nn3c2C)c1	21914306	LFZUKLXEQOZNNS-UHFFFAOYSA-N	386.455	4.582	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43/C=C/Br)[C@@H]1CC[C@@H]2O	28570509	REWRFXZVVOUSFK-CZMSAKIISA-N	381.354	4.560	0	1	GJAF	
O=C(O)c1ccc(Nc2ncc(-c3ccncc3)c(Nc3ccccc3)n2)cc1	29042752	SPKWZTCHOCXSNL-UHFFFAOYSA-N	383.411	4.724	0	1	GJAF	
O=S(=O)(c1ccc(Cl)cc1)N1N=C2CCCC[C@H]2[C@H]1c1ccc(F)cc1	43019407	JRVPXZXUVWFKBZ-IEBWSBKVSA-N	392.883	4.771	0	1	GJAF	
CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)CC2	73197844	TVKWKGUKDRRICW-UHFFFAOYSA-N	393.575	4.834	0	1	GJAF	
CCCCCNc1ncnc2c1nc(CC(C)(C)C)n2CC[C@@H]1CCCN1C	82186960	IVZVUOWAXFHCAV-KRWDZBQOSA-N	386.588	4.501	0	1	GJAF	
Cc1ccc2ncc(S(=O)(=O)c3cccc(F)c3)c(N3CCC(C)CC3)c2c1	137667447	GGNBFWLUDYXDDW-UHFFFAOYSA-N	398.503	4.751	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc2nc(C)sc2c1	167054481	IIJCZPFNFWZKOO-GUYCJALGSA-N	396.512	4.732	0	1	GJAF	
Cc1ccc(-c2noc(C3CCCC3)n2)cc1NC(=O)c1cnc2ccccn12	206110831	ZGOBVKLRYAOXSK-UHFFFAOYSA-N	387.443	4.603	0	1	GJAF	
O=C1C2=C(CCCC2)[S@@](=O)N1c1cc(OC2CCCC2)c(Cl)cc1F	299848227	JJVFRLCXNKRNIO-RUZDIDTESA-N	383.872	4.639	0	1	GJAF	
Cc1cc2nc(-c3csc(CNC(=O)OC(C)(C)C)n3)[nH]c2cc1Cl	587013799	BLNOVKUVENSYPT-UHFFFAOYSA-N	378.885	4.673	0	1	GJAF	
CCCOc1cc2nc(-c3cc(F)cc(F)c3O)[nH]c2cc1Br	587133854	DQPRVPVAYQRHIS-UHFFFAOYSA-N	383.192	4.765	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC[C@](CO)(c1ccccc1)C3	587207726	WJFYKIINQYGROB-MHZLTWQESA-N	391.470	4.865	0	1	GJAF	
CC(C)CCOc1cc2nc(-c3c(N)cccc3O)[nH]c2cc1Br	587250999	VYUXXOXQZBMOGC-UHFFFAOYSA-N	390.281	4.705	0	1	GJAF	
CC1(C)CC2(CC(C)(C)O1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587346745	AIPLWSCZHUBJCT-IBGZPJMESA-N	384.447	4.997	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(NC(=O)c3ccccc3)c1)O2	587388594	FDFLVRRCKREYBD-XMMPIXPASA-N	386.451	4.710	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1[nH]c2nccc-2cc1Cl	587547172	LBDSPRKQQIWSPX-JXFKEZNVSA-N	392.798	4.576	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2nccc(Cl)c12	587551909	LCLJEWMDFCXQTP-XLIONFOSSA-N	392.798	4.625	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(F)c1	587723963	CUBUJPQODMSCCU-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4cc(Br)cnc4[nH]3)c2)cc1O	587786629	MLMPWPPLOMRWKY-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
Cc1ccc2c(c1C)[C@@]1(CCO2)N[C@H](C)Cc2cc(Br)c(F)cc21	587833301	FSPSZBAXHUMWNO-ODXCJYRJSA-N	390.296	4.765	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ncnc2scc(C)c12	587863582	CHFBCPQLLXSAQU-UHFFFAOYSA-N	390.390	4.880	0	1	GJAF	
COc1ccc([C@@H](c2ccccc2)c2nc3ccnc(Br)c3[nH]2)cc1	587933851	WVPWWLMUTBOTLW-QGZVFWFLSA-N	394.272	4.909	0	1	GJAF	
CSc1ccc([C@@]2(C3CCC3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1	963021454	HLWLEZOZRHVGQN-NPMXOYFQSA-N	378.541	4.506	0	1	GJAF	
CCCOc1cc2c(cc1OC)[C@H]1Cc3c([nH]c4ccc(OC)cc34)CN1CC2	1772631086	ASCOAXCJPGEUCZ-JOCHJYFZSA-N	392.499	4.629	0	1	GJAF	
COc1ccc(CCN2CCC(CCc3cccc(OCCF)c3)CC2)cc1	1857537330	DDZUPZYOOPXWQE-UHFFFAOYSA-N	385.523	4.931	0	1	GJAF	
Cc1ccc(C)c(NC(=O)CCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c1	1911579251	QVKRGZALEHLJFM-XYURVEJXSA-N	392.543	4.562	0	1	GJAF	
O=C(Nc1cccnc1SC[C@H]1CCCN2CCCC[C@H]12)c1cccs1	2356629236	WGYVHWWKCSTLPT-NVXWUHKLSA-N	387.574	4.752	0	1	GJAF	
CCCCn1c(CCc2ccccc2)nc2cc3[nH]c(=O)c(C(C)C)nc3cc21	15936797	MEGXEGOTVRNVCS-UHFFFAOYSA-N	388.515	4.982	0	3	GJAF	
Cc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)CC1CCCCC1)CC(=O)N2	2456264	RSPSWADIDNBQDY-DEOSSOPVSA-N	394.490	4.975	0	1	GJAF	
COc1ccc([C@H](CCN2CCC[C@@H](C)C2)c2c(O)cc(OC)cc2OC)cc1	13829670	ZUVXUHZYQLYAOX-UTKZUKDTSA-N	399.531	4.672	0	1	GJAF	
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(C)(=O)=O)cc21	28571369	JSMCJJAIEPJIIJ-UGSOOPFHSA-N	384.328	4.583	0	1	GJAF	
CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccccc1)CCCCC3	28968815	FCQISBLBMGHMJJ-UHFFFAOYSA-N	375.472	4.633	0	1	GJAF	
c1ccc(CN2CC[C@H](NCc3coc(-c4cccc5ccccc45)n3)C2)cc1	72184113	LIKMTPDWEJETCR-NRFANRHFSA-N	383.495	4.859	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccccc2F)n1	82151840	CYIUVWSLSGZTMS-OAHLLOKOSA-N	384.499	4.898	0	1	GJAF	
CCOC(=O)[C@H](c1ccc(OC)cc1)C(c1ccc(O)cc1)c1ccc(O)cc1	96931866	SUAZSJNSCMKXGJ-HSZRJFAPSA-N	392.451	4.585	0	1	GJAF	
CCO/C(O)=C(\c1nc2ccccc2[nH]1)n1c(-c2ccco2)nc2ccccc21	103047795	KTDFUJQZKYHISW-ZBJSNUHESA-N	386.411	4.942	0	1	GJAF	
O[C@@H](c1ccccc1)[C@H](c1ccccc1)N1CCN(c2ccccc2Cl)CC1	169334364	DXCJVDYXSFRAPR-ZEQRLZLVSA-N	392.930	4.937	0	1	GJAF	
CCCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1	200988141	FQMFTUCSUZPVDH-UHFFFAOYSA-N	379.435	4.796	0	1	GJAF	
COc1ccc2cc(-c3ccc([C@@]4(O)CN5CCCC[C@H]5CO4)cc3)ccc2c1	253951140	FQOHITNGFXAXCL-UKILVPOCSA-N	389.495	4.545	0	1	GJAF	
COc1ccc(NC(=O)Nc2cc([C@@H]3CC3(F)F)nn2Cc2ccccc2)cc1	299825422	MDLCIVNUHGYZLE-KRWDZBQOSA-N	398.413	4.707	0	1	GJAF	
O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)CC1	473090884	AZVJXFKMLABOQL-WXFUMESZSA-N	383.507	4.504	0	1	GJAF	
CCCCOc1cc2nc(CCc3cccc(O)c3)[nH]c2cc1Br	586897263	XMZJEIKXLIVDRD-UHFFFAOYSA-N	389.293	4.995	0	1	GJAF	
[O-][n+]1ccccc1SCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	586968970	FIAQWSQIBWWVKS-UHFFFAOYSA-N	393.312	4.526	0	1	GJAF	
Cc1ccc(CSCCc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1	586970970	QSCCPFNMXZQAFO-UHFFFAOYSA-N	386.830	4.761	0	1	GJAF	
CN(C)CCOc1ccc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c2c1	587055157	TVFCZDHYJBQFAH-RMKNXTFCSA-N	376.287	4.981	0	1	GJAF	
COc1c(F)ccc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1N	587133657	YDKJWEOIRQEJBN-UHFFFAOYSA-N	375.709	4.512	0	1	GJAF	
COc1cc2nc(-c3ccc(F)cc3-c3ccc(C=O)cc3)[nH]c2cc1OC	587158039	HOKMKWJBRVVRNU-UHFFFAOYSA-N	376.387	4.866	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2ccc3c(c2[nH]1)CCCC3	587167252	JKXWWDXOAYJPHU-IBGZPJMESA-N	378.451	4.950	0	1	GJAF	
C[C@@]1(c2cc(Cl)ccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328782	KCEBYXMZSVIAGV-FPOVZHCZSA-N	383.806	4.854	0	1	GJAF	
CCc1cccnc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335298	HCEBEKJNXCHSIR-OFNKIYASSA-N	377.415	4.763	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(Br)c1	587540559	PHGAACWPOOVDAM-XLIONFOSSA-N	397.224	4.858	0	1	GJAF	
Cc1cc(C)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1CO	587606730	FSRJYCPSIXMMSA-URXFXBBRSA-N	390.435	4.513	0	1	GJAF	
CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F	587726627	YLQVHXXNLKCUOR-MLCYQJTMSA-N	382.248	4.750	0	1	GJAF	
CCCC[C@]1(c2cccnc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587771770	CWEHPSRCPKOSMC-ORAYPTAESA-N	377.301	4.951	0	1	GJAF	
CCCC[C@]1(c2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587775877	ULUHGVBIBFUKQD-BFUOFWGJSA-N	377.301	4.951	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3ncsc3c2)N1	587860110	ZYDOEGWJFSDWSS-XYZCENFISA-N	377.282	4.822	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cncc(Cl)c4[nH]3)c(O)c2)cc1OC	587926522	IPGCOQJNUVJOJV-UHFFFAOYSA-N	381.819	4.668	0	1	GJAF	
C[C@]1(c2ccccc2)CN([C@H]2CC[C@H](n3c(O)nc4ccccc43)CC2)C(=O)O1	1772574725	OVRBESMHEIRVHO-PMAPCBKXSA-N	391.471	4.593	0	1	GJAF	
CCN(CC)CCCNc1nc2ccccc2nc1-c1nc2ccc(C)cc2o1	1857540679	OGLGTRBJAAXPES-UHFFFAOYSA-N	389.503	4.890	0	1	GJAF	
CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCCC5)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	2356308934	JYBLPRVSUYUPPM-ANPKGHMVSA-N	385.592	4.878	0	1	GJAF	
CN(C)C(=O)c1ccc(-c2nc(NCc3ccccc3)c3ccccc3n2)cc1	4268277	JVRLFBAYFGXNJH-UHFFFAOYSA-N	382.467	4.611	0	1	GJAF	
Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)NCc1ccccc1	4935756	GJRYMCJFMGLVPH-UHFFFAOYSA-N	398.510	4.571	0	1	GJAF	
Cc1ccc(O)c(C2=C[C@H](c3cccc(Br)c3)SC(N)=N2)c1	6522310	NCAQKHRHTGXMBM-MRXNPFEDSA-N	375.291	4.607	0	1	GJAF	
O=C(O)COc1cccc(CCn2cnc(-c3ccccc3)c2-c2ccccc2)c1	13727483	UTPZXZMVJXSWDQ-UHFFFAOYSA-N	398.462	4.923	0	1	GJAF	
COc1cc(-c2cc(N(C)C)c3c4c(sc3n2)CCCC4)cc(OC)c1OC	28118967	WJOGPRBSYFPMDL-UHFFFAOYSA-N	398.528	4.934	0	1	GJAF	
Clc1ccc([C@@H]2CO[C@@](Cn3ccnc3)(c3ccccc3Cl)O2)cc1	28766793	DLZJKMXJMXKFKW-RBUKOAKNSA-N	375.255	4.831	0	1	GJAF	
C[C@H](Nc1cc(-c2ccccc2)nc2c(Br)cnn12)c1cccnc1	28959153	JRLRXFQMXMWKNG-ZDUSSCGKSA-N	394.276	4.727	0	1	GJAF	
CCOC(=O)[C@@H](C)Oc1ccc(N(C)c2cc3ccc(Cl)cc3cn2)cc1	29310018	OGZUHSQQIUZLPX-CQSZACIVSA-N	384.863	4.987	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](CCc2c(Cl)cc(Cl)cc2OCc2ccccc2)O1	29410867	GMFRNTNFNHPQRE-HZPDHXFCSA-N	395.282	4.572	0	1	GJAF	
Cc1ccc(-n2c(-c3ncccc3Cl)nc(CNC3CCCC3)c2C)cn1	43013752	MPEPRQJPUMZUCP-UHFFFAOYSA-N	381.911	4.632	0	1	GJAF	
COc1ccc(CCNC(=O)[C@@H](C)c2cccc(Oc3ccccc3)c2)cc1	43016491	YISIWMQPMPXHJK-SFHVURJKSA-N	375.468	4.950	0	1	GJAF	
CC(=O)[C@@H]1CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)OC1=O	49792669	LUALZWQHRACQND-VDLMTLNCSA-N	382.500	4.529	0	1	GJAF	
Cc1cc(C)c(Nc2ccc(=O)n(Nc3ccc(C(F)(F)F)cc3)n2)c(C)c1	72118476	KUFOMCZFUQECGW-UHFFFAOYSA-N	388.393	4.806	0	1	GJAF	
Cc1cccc([C@@H](O)c2nnc(Nc3cccc(OC(F)(F)F)c3)s2)c1	82084072	OMBVOBPRIBXRAR-CQSZACIVSA-N	381.379	4.570	0	1	GJAF	
CC(C)COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1	84672486	FOJGRLUYLZGTIX-UHFFFAOYSA-N	375.476	4.844	0	1	GJAF	
Cc1ccnc(NC(=S)N2CCC[C@@H](Nc3cccc(C(F)(F)F)c3)C2)c1	95568259	NQLAKNMLWXPPQO-MRXNPFEDSA-N	394.466	4.682	0	1	GJAF	
Cc1ccc([S@@](N)(=O)=NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1	102790684	RJCVZXQMSDPVDE-NDEPHWFRSA-N	395.484	4.507	0	1	GJAF	
CN1[C@@H]2C=C(N(CCc3ccccc3)C(=O)c3ccc(Cl)cc3)C[C@@H]1CC2	169295680	CYJGIDCBUJBZAX-SFTDATJTSA-N	380.919	4.775	0	1	GJAF	
C[C@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@H]1O2	169363276	VGRCPALIWBYEPM-BVAQOUNTSA-N	384.516	4.702	0	1	GJAF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1	586882325	NVLPKRKTSJCKQX-QFIPXVFZSA-N	384.439	4.801	0	1	GJAF	
CC1(C)[C@@H](CC(=O)O)C[C@H]1c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586990018	HWVDHYHYWCCSRV-WBMJQRKESA-N	387.435	4.756	0	1	GJAF	
Cc1nc(-c2ccccc2)sc1Cc1nc2ccc(OCCN(C)C)cc2[nH]1	587010911	FRTRMCGRAXPTJZ-UHFFFAOYSA-N	392.528	4.526	0	1	GJAF	
Cc1ncsc1CCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	587027614	XLWKJPVHJMPMJM-UHFFFAOYSA-N	390.228	4.894	0	1	GJAF	
COc1cc(O)cc(O)c1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587098761	UBONIAXNILCGSJ-UHFFFAOYSA-N	383.403	4.841	0	1	GJAF	
CCOc1cc(/C=C\c2nc3cc(F)cc(C(=O)O)c3[nH]2)ccc1OC(F)F	587129774	GEQMBICIOXUBJC-XQRVVYSFSA-N	392.333	4.571	0	1	GJAF	
CCCc1nc(-c2nc3cc(OC(C)C)ccc3[nH]2)nn1-c1ccccc1F	587156385	NCVGOVOWNJTKCA-UHFFFAOYSA-N	379.439	4.689	0	1	GJAF	
COc1cc(F)ccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340449	XXGBZZYWRULROJ-GMAHTHKFSA-N	396.389	4.953	0	1	GJAF	
CCOc1ccc2nc(NC(=O)Cc3cc4c5c(cccc5n3)CC4)sc2c1	587360494	OBBSWKQMMWPSES-UHFFFAOYSA-N	389.480	4.523	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cc(Br)ccc2CC1(C)C	587373973	WFGFTFPNOBLTON-HXUWFJFHSA-N	386.289	4.783	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1nn(Cc3ccccc3)c3ccccc13)O2	587390206	FTNGBCMGGWGEFI-JOCHJYFZSA-N	383.451	4.682	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2nccc(Cl)c12	587551907	LCLJEWMDFCXQTP-FXAWDEMLSA-N	392.798	4.625	0	1	GJAF	
CC[C@@]1(c2c(F)cccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587554897	FNDKEFNVBNIQGK-KNQAVFIVSA-N	382.362	4.938	0	1	GJAF	
COC(=O)C(=O)c1c(-c2ccc(OC(F)F)cc2)[nH]c2c(C)cc(Cl)cc12	587624730	PUWQWRFNWIKPQY-UHFFFAOYSA-N	393.773	4.754	0	1	GJAF	
CCOc1ccccc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587801122	IRASVRWDANLMOI-HXPMCKFVSA-N	378.285	4.785	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)Nc1cc(OC)ccc1Cl	587869943	VODXQTKMDZTPAJ-UHFFFAOYSA-N	389.814	4.830	0	1	GJAF	
COc1ccc(OC)n1-c1ccc(Br)cc1OCc1ccccc1	587939969	HOUQCOTWUNHDOP-UHFFFAOYSA-N	388.261	4.836	0	1	GJAF	
CC[C@@]1(Cc2nc3cc(Br)c(C)nc3[nH]2)CC(=O)c2ccccc2C1	587959059	BXCJLMJALNSBHE-FQEVSTJZSA-N	398.304	4.797	0	1	GJAF	
COc1cccc2c1CN(c1ccc(NC(=O)c3occc3C)cc1Cl)C2=O	653721451	AXPKFWPLTXHKSI-UHFFFAOYSA-N	396.830	4.663	0	1	GJAF	
Fc1ccccc1Oc1ccnc2cc(-c3cnn(C4CCNCC4)c3)ccc12	1772606509	KYJVZUZMWYXTJV-UHFFFAOYSA-N	388.446	4.954	0	1	GJAF	
Cc1ccc(CNC2CCC3(CC2)O[C@@H](CCO)Cc2ccccc23)c(C)c1	1857749347	ADELOPDOYZCDJW-KJXWVISYSA-N	379.544	4.555	0	1	GJAF	
Fc1ccc(N2CCc3c(nnn3CC(c3ccccc3)c3ccccc3)C2)cc1	1857766091	HSMQREACFKRNOO-UHFFFAOYSA-N	398.485	4.812	0	1	GJAF	
COc1cc(C(=O)O[C@H]2C=C(C)[C@@H](O)CC=C(C)CCCC2(C)C)ccc1O	2356557493	QPLFPJVRXCJSMX-RXVVDRJESA-N	388.504	4.780	0	1	GJAF	
CN(C)C(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cccc2ccccc12	772664	BRWDJQAJHIDPGK-TZIWHRDSSA-N	378.859	4.673	0	1	GJAF	
COc1ccccc1-c1onc(C(C)(C)C)c1C(=O)NCCc1ccc(F)cc1	775596	QJAQYPBBIRDCNR-UHFFFAOYSA-N	396.462	4.759	0	1	GJAF	
CC[C@@H]1C(=O)c2c(Cl)c(Cl)c3c(c2[C@@H]1c1ccccc1)C[C@@H](C(=O)O)O3	27994251	CWSYFNKRKXSKHZ-WCFLWFBJSA-N	391.250	4.736	0	1	GJAF	
COc1ccc(C(=O)O)cc1NC(=O)CCc1ccc(-c2ccccc2)cc1	28016808	BMSLDQARKSXODW-UHFFFAOYSA-N	375.424	4.632	0	1	GJAF	
COC(=O)[C@H]1C[C@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@@H]2N(C)C1	40373746	XZGFPVWYZKSGAV-XJABCFGWSA-N	380.532	4.670	0	1	GJAF	
O=C(Cc1ccccc1Cl)Nc1ccc2c(c1)ncn2Cc1ccccc1	40392094	QWUJLIKFVLFZSC-UHFFFAOYSA-N	375.859	4.919	0	1	GJAF	
COc1cc(N[C@H](C)CCCNC(=O)NCC2CCCCC2)c2ncccc2c1	40860545	UHIVGMLBKLIHIX-QGZVFWFLSA-N	398.551	4.704	0	1	GJAF	
N[C@H]1CCCN(Cc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)C1	45192788	DVMVKAUVYIEADF-QFIPXVFZSA-N	382.511	4.820	0	1	GJAF	
C[C@@H]1CN(Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(C(F)(F)F)cc1	71297078	IORJDNYKXIMYCK-PBHICJAKSA-N	388.437	4.613	0	1	GJAF	
O=C(CNc1nc(-c2cccc(C(F)(F)F)c2)cs1)NC1CCCCC1	82197821	VGKHRCMHINDIDE-UHFFFAOYSA-N	383.439	4.690	0	1	GJAF	
O=C(NC1CCCCC1)[C@@H]1CCCN1c1nc(-c2ccc(F)cc2F)cs1	82197839	JUTDGLQTYWCDBK-SFHVURJKSA-N	391.487	4.506	0	1	GJAF	
CCCCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1	84723947	KKXDIDTZXUDGDY-UHFFFAOYSA-N	375.476	4.989	0	1	GJAF	
O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2cccc(F)c2)CC1	103036557	NNJPBUCGHNFUTC-INJWLFRUSA-N	386.511	4.784	0	1	GJAF	
Cn1cc(-c2cc(-c3cccc(C#N)c3)ccc2OCC2CC2)c2cc[nH]c2c1=O	146717071	GSUJRRIJNCSKAI-UHFFFAOYSA-N	395.462	4.861	0	1	GJAF	
O=C(Nc1ccc(N2CC(Oc3ccccc3)C2)cc1)N1Cc2ccccc2C1	166333680	OSQSSWMRCHVMGN-UHFFFAOYSA-N	385.467	4.502	0	1	GJAF	
CC1(C)CC(=O)[C@@H]2C(=Nc3nc4c(c(N)c3[C@H]2c2ccc(F)cc2)CCCC4)C1	169720979	XPKDUOSYAVSWLD-PMACEKPBSA-N	391.490	4.905	0	1	GJAF	
Cc1ncc(-c2nc3ccc(Br)c(F)c3[nH]2)c(C)c1Br	586978855	KZXWPQQQZUXWQS-UHFFFAOYSA-N	399.061	4.906	0	1	GJAF	
CC(C)CCOc1ccc(Br)cc1-c1nc2ccc(CO)cc2[nH]1	586982117	QFOQCBJLVNQHNT-UHFFFAOYSA-N	389.293	4.910	0	1	GJAF	
COc1ccc(C(=O)Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586993266	WSUIZOYRXIVUBB-UHFFFAOYSA-N	395.414	4.586	0	1	GJAF	
CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cccc(Cl)c3[nH]2)cc1	587043930	UYHOPUSSTFPTJU-INIZCTEOSA-N	387.892	4.503	0	1	GJAF	
FC(F)(F)c1cc(CCc2nc3c(Cl)ncnc3[nH]2)cc(C(F)(F)F)c1	587111847	SAULWQKGIRVEHF-UHFFFAOYSA-N	394.706	4.829	0	1	GJAF	
Cc1cc(Br)cc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c12	587127457	XVJWLPACUOKFHA-UHFFFAOYSA-N	377.204	4.574	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c[nH]c3cc(Br)ccc13)O2	587374462	YFOIDFWINSGGJH-LJQANCHMSA-N	385.261	4.702	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc(F)cc1F)[C@@H](C2)C3=O	587425967	IXSCUXYQVOQPJD-FDDCHVKYSA-N	378.374	4.665	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc3c(cc1OCC)C[C@H](C)O3)CC2=O	587482254	DJQMLLKYADTNLN-XMHCIUCPSA-N	382.456	4.773	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1nc2ccccc2s1	587618416	OPAPJJHMLLYOSJ-YLJYHZDGSA-N	375.405	4.705	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCF)cc2)N1	587720312	SJJWDCVARDGJCL-VOJFVSQTSA-N	382.248	4.560	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3cnccn3)c2)N1	587773438	ILUQZAFTSBHOFO-MPBGBICISA-N	398.279	4.669	0	1	GJAF	
CCOc1cc(-c2nc3ccc(I)cc3[nH]2)ccc1C	587778308	LEFJPYWOMVJHIK-UHFFFAOYSA-N	378.213	4.542	0	1	GJAF	
CCc1cc2cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cnc2[nH]1	587804071	QYFUUZOYEVPNRT-XTZNXHDOSA-N	388.284	4.651	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1csc2c1CC[C@H](C)C2	587872093	GXMCBMZULVUDLJ-ZDUSSCGKSA-N	384.476	4.963	0	1	GJAF	
O=C(NCc1cccc(C(F)(F)F)c1)n1nc2cc1Oc1ccc(F)cc1-2	587874279	SQSCJSHEJOSKGG-UHFFFAOYSA-N	377.297	4.572	0	1	GJAF	
COc1ccc(CCCc2nc3cc(C)cc(Br)c3[nH]2)c(OC)c1	587928475	GGJBIUKJBGPHOF-UHFFFAOYSA-N	389.293	4.826	0	1	GJAF	
Cc1ccc([C@]2(c3ccc(Cl)c(N)c3)c3ccsc3CCN2C(N)=O)cc1	962695909	CMOVBRUQSVKUPY-NRFANRHFSA-N	397.931	4.521	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@](c1ccc(C)nc1)(c1ccccc1F)NCC3	963027538	ACIPQMYNWULRFZ-VWLOTQADSA-N	399.469	4.524	0	1	GJAF	
Fc1ccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1	1772615505	HDWVVVPRNSPRSY-UHFFFAOYSA-N	387.462	4.906	0	1	GJAF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](C)C(=O)NCCS(=O)(=O)O	1772619103	CNFQYAZSAUSCOM-UJMPLXFMSA-N	399.597	4.826	0	1	GJAF	
C[C@H](C(=O)Nc1cccnc1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1	1857632115	PFJCDMGJVFSZQR-ZDUSSCGKSA-N	386.377	4.981	0	1	GJAF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C[C@H](OC(C)=O)C[C@@H]32)C1	2356552642	XXWONWKXQSOOPO-PTNUZCQYSA-N	376.537	4.893	0	1	GJAF	
CC1=NN(c2ccc(C)cc2)[C@]2(C1)SCC(=O)N2c1nc2ccccc2s1	1082383	VYYKFCUKEMHPFX-HXUWFJFHSA-N	394.525	4.625	0	1	GJAF	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccs2)[C@H]2C(=O)CCCC2=N1	4168340	PHVZDATZCXTFQS-UXHICEINSA-N	382.460	4.707	0	1	GJAF	
COc1cc(Cl)c(C)cc1NC(=O)CCc1nc(-c2ccc(C)cc2)no1	4920905	DYTPIWXQYLCBLX-UHFFFAOYSA-N	385.851	4.587	0	1	GJAF	
COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@H]23)cc1OC	26573062	PSEOWXHNKGQICS-OALUTQOASA-N	382.504	4.555	0	1	GJAF	
COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccnn1-c1ccccc1	26667059	ZOCODEJZFQFBQL-UHFFFAOYSA-N	398.488	4.662	0	1	GJAF	
COc1ccc(COc2ccc(-c3cc(/C=C4/CN5CC[C@@H]4C5)on3)cc2)cc1	26670706	MARULEJWKPYSRB-CNJGYECJSA-N	388.467	4.648	0	1	GJAF	
Oc1cc2c(cc1Cl)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2	29123507	YSZHZNPNIJAMCK-UHFFFAOYSA-N	395.355	4.564	0	1	GJAF	
Cc1ccc(CSc2nc(Cc3c(F)cccc3F)c(C)c(=O)[nH]2)c(C)c1	40934073	XBLAFYVDDKERKG-UHFFFAOYSA-N	386.467	4.856	0	1	GJAF	
COc1ccc(OCc2ccccc2)c(CCCNC(=O)c2ccccc2)c1	49113000	ADHCOHYCHZGJSV-UHFFFAOYSA-N	375.468	4.637	0	1	GJAF	
COc1cc(OC)c2c(O)cccc2c1-c1ccc2c(c1OC)[C@@H](C)N[C@H](C)C2	95486321	SWYXAUNAFCABGT-ZIAGYGMSSA-N	393.483	4.833	0	1	GJAF	biogenic,in-vitro
O=C(CSc1nncnc1-c1cccc2ccccc12)Nc1ccccc1F	95558406	FHWQHIKZAFKJQA-UHFFFAOYSA-N	390.443	4.562	0	1	GJAF	
COc1ccc(Nc2oc3c(C)ncc(CO)c3c2Nc2ccccn2)cc1	95572732	HDYSNAMHCVSFKN-UHFFFAOYSA-N	376.416	4.519	0	1	GJAF	
O=c1cc(C(F)(F)F)nc2c(-c3cccc4ccccc34)c(C(F)(F)F)[nH]n12	142955266	XLVQKUBZQAUDRE-UHFFFAOYSA-N	397.278	4.880	0	1	GJAF	
CC1=NCC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2cc(C(=O)O)ccc21	473153342	AOXIVZCSTBWQPK-UHFFFAOYSA-N	390.483	4.788	0	1	GJAF	
Cc1ccc2c3c(cc(-c4cc5c(cc4N)OCCO5)nc13)-c1ccccc1C2=O	586995065	DRANJMKCXDSOEH-UHFFFAOYSA-N	394.430	4.775	0	1	GJAF	
CCO[C@@H](C)c1nc(C)c(-c2nc3cc(Br)c(C)nc3[nH]2)s1	587014505	MLEGYSTWIAVYCG-VIFPVBQESA-N	381.299	4.558	0	1	GJAF	
OCCc1ccc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c2c1	587067778	OTBXZPKSGYEISC-UHFFFAOYSA-N	378.859	4.577	0	1	GJAF	
O=C(c1nc2nc(Cl)c(Cl)cc2[nH]1)c1c(Cl)ccc(F)c1Cl	587133207	MBTOWAWINUZQIC-UHFFFAOYSA-N	379.005	4.942	0	1	GJAF	
COc1ccc(NC(C)(C)c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1	587201804	VPARQXBZVSFFLQ-UHFFFAOYSA-N	396.235	4.959	0	1	GJAF	
O=C(Nc1ccccc1)c1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1	587243736	HRFSTMADEONEJD-UHFFFAOYSA-N	393.244	4.640	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3cc(Br)cnc3c1)O2	587370541	FYTAUBLXDOOJTH-SFHVURJKSA-N	383.245	4.594	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(COc4ccc(F)cc4F)o1)[C@@H](C2)C3=O	587425578	FFWFZKFRZUOWLZ-OYHNWAKOSA-N	398.361	4.634	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CC4(CCCCC4)Oc4ccccc41)[C@@H](C2)C3=O	587454834	YVEOGPFVWDMRMM-UUOWRZLLSA-N	376.452	4.824	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](/C=C\N(C)C)([C@H](C)Oc1ccccc1)CC2=O	587470334	SEQRHBDJYJHFDQ-QKHFSRGHSA-N	395.499	4.592	0	1	GJAF	
CCOC(=O)C[C@]1(Cc2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587507291	VPSYGMKNUYJIKR-DEOSSOPVSA-N	396.458	4.604	0	1	GJAF	
CCOC(=O)[C@H](Cc1ccccc1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587527135	WFNXDJJPLWDDMR-OFVILXPXSA-N	392.495	4.711	0	1	GJAF	
CC[C@@]1(C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587544406	DNVRWVVZMNTTLK-CZUORRHYSA-N	388.288	4.700	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1nc2ccc(F)cc2s1	587572554	VWNGLEYMAIQRFO-YLJYHZDGSA-N	393.395	4.844	0	1	GJAF	
COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(Cl)c1	587697219	RYNLSXXZQFZAGB-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
COc1cccc(OCc2ccc(-c3nc4cc(F)c(OC)cc4[nH]3)cc2)c1	587781691	XZHMASTTYZSBLN-UHFFFAOYSA-N	378.403	4.965	0	1	GJAF	
CCOc1cccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587801515	LFZOJXZJHGURAO-CWTRNNRKSA-N	378.285	4.785	0	1	GJAF	
CCC(=O)Oc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587810760	LOKAWANXWMQJIG-NSPYISDASA-N	392.268	4.527	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H](C)Oc1ccc(C)c(C)c1	587870387	GRUZVHPDLADPKJ-MRXNPFEDSA-N	382.435	4.812	0	1	GJAF	
Cc1c(F)ccc2c1[C@](c1ccco1)(c1cc3ccccc3nc1C=O)NCC2	962092319	MSZXVWIOTJYFOS-XMMPIXPASA-N	386.426	4.525	0	1	GJAF	
Cn1nc([C@H]2c3ccsc3CCN2Cc2cccnc2)c2c(Cl)cccc21	962989613	AEVDJAPTZNLKFY-OAQYLSRUSA-N	394.931	4.831	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(CC(=O)c1cn(CC)nc1C)C(F)F	963231397	QXJKHJZXEKYNEX-IVZQSRNASA-N	389.490	4.601	0	1	GJAF	
COc1cccc([C@@H](C)NC(=O)c2ccc(-c3cn[nH]c3)c(C(F)(F)F)c2)c1	1772621357	DUUFTCDTPYSKCS-GFCCVEGCSA-N	389.377	4.595	0	1	GJAF	
COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCN1CCCC1	1772623462	ABOSKQBOCJYUER-WYMLVPIESA-N	394.515	4.602	0	1	GJAF	
CC(C)[C@@H]1CC[C@]2(C)C1=CC[C@@]1(C)[C@H]2C[C@H](O)[C@@]2(C)[C@@H]3O[C@](C)(CC[C@@H]21)[C@@H]3O	1857566574	NLVZPTYDJZNGCY-OVZDKSCUSA-N	388.592	4.711	0	1	GJAF	
Cc1ccc2c(c1)Sc1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1N2	1857745504	MGCXKCGGRBTVOQ-UHFFFAOYSA-N	382.416	4.690	0	1	GJAF	
COc1ccc(OC[C@H]2c3occc3CCN2C(=O)c2cccc(Cl)c2)cc1	1911576493	KMRVFUPIWYKQMU-FQEVSTJZSA-N	397.858	4.760	0	1	GJAF	
CCCC=C1OC(=O)C2=C[C@H]3CC[C@@]12[C@H](CCC)[C@@]31OC(=O)C2=C1CCC=C2	2356566121	WEQUVWKUIZCSNI-KFCZAJJNSA-N	380.484	4.922	0	1	GJAF	
CC1=C[C@H](CNCc2ccccn2)[C@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1	2356839047	MFNYQSGHYYFXQM-ZVDOUQERSA-N	396.579	4.949	0	1	GJAF	
COc1cccc2c1oc1c(SCc3nc4ccccc4[nH]3)nc(C)nc12	36380913	HLKMWTDNKCBSEL-UHFFFAOYSA-N	376.441	4.862	0	3	GJAF	
C/C(=C\Cc1c(O)cc(CO)c(C=O)c1O)CC/C=C(\C)CCCC(C)(C)O	1537699	IOIZASRPFAFSMJ-CHGLLVKUSA-N	390.520	4.559	0	1	GJAF	
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](N)c3ccccc32)cc1	13758006	RXXUUOXLWJGPNY-QFIPXVFZSA-N	399.494	4.688	0	1	GJAF	
O=C(N[C@H]1CC[C@H](C(c2ccccc2)c2ccccc2)NC1)c1ccc(F)cc1	26397433	KKAXWZXIYUIQCI-XZOQPEGZSA-N	388.486	4.508	0	1	GJAF	
Cn1c(=O)n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc21	26734185	WDQYPWJVBPTGDU-UHFFFAOYSA-N	394.515	4.524	0	1	GJAF	
CCn1c2ccccc2c2cc(S(=O)(=O)Nc3ccc(C)nc3C)ccc21	28702593	HGVZTHLWZSTASP-UHFFFAOYSA-N	379.485	4.627	0	1	GJAF	
CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCC[C@H]4C)ccc3c2)CC1	43011991	ULNNAHSDFBDKQL-GOSISDBHSA-N	380.532	4.716	0	1	GJAF	
O=C(Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C1CCNCC1	45498804	OMJVPIBQDGGGGF-UHFFFAOYSA-N	386.495	4.871	0	1	GJAF	
CCCCNC(=O)c1cnc(NCC2CCCCC2)nc1-c1cccc(C)c1	82145028	BYXIPDWCWUTFSF-UHFFFAOYSA-N	380.536	4.974	0	1	GJAF	
Cc1ccc(CSC(=N)N)c(Sc2ccc(F)cc2CSC(=N)N)c1	84690961	LIXZFBJVABMLMV-UHFFFAOYSA-N	394.566	4.539	0	1	GJAF	
c1ccc(-c2nnc(-c3ccccn3)nc2N2CC[C@H](c3ccccc3)C2)cc1	95571166	SEBLNZIJHSYUHP-FQEVSTJZSA-N	379.467	4.595	0	1	GJAF	
Cc1ccc(-c2nnn(-c3cccc(C)n3)c2-c2ccc3nccnc3c2)cc1	95583929	WQJQRPKSXKCSEQ-UHFFFAOYSA-N	378.439	4.556	0	1	GJAF	
COP(=O)(OC)[C@@H](OC(=O)COc1ccc(Cl)cc1C)c1ccccc1	103292599	WPIISJYRNVUOLK-GOSISDBHSA-N	398.779	4.755	0	1	GJAF	
N#CNC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccccc1	141810018	VDOHKNPUILZQPB-UHFFFAOYSA-N	393.490	4.946	0	1	GJAF	
O=C(Nc1cc[nH]c(=O)c1)c1ccc(C(F)(F)F)cc1Oc1ccc(F)cc1	143170232	DMQWJYJEJRIDBI-UHFFFAOYSA-N	392.308	4.577	0	1	GJAF	
C/C1=C\CC[C@]2(C)O[C@@H]2[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](C(C)C)[C@H](O)C1	238771710	RQUKRNBIOPTYHH-SERLBLKGSA-N	384.516	4.532	0	1	GJAF	
CCOC(=O)[C@H](F)[C@H]1CCCc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587103183	GVRFHLNZAWKFGL-OYHNWAKOSA-N	389.426	4.767	0	1	GJAF	
COc1ccc(-c2nc3cc(C)c(Cl)cc3[nH]2)c(I)c1	587179518	WYLRNOSHGQXORD-UHFFFAOYSA-N	398.631	4.805	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C(=O)c1ccccc1)(c1ccc(C)c(C)c1)[C@@H](C2)C3=O	587446036	RXNCTQJMBQIVLH-LVXARBLLSA-N	398.458	4.838	0	1	GJAF	
O=C1C[C@H](CCc2cccc(C3OCCO3)c2)Oc2c1ccc1c2CCCC1	587535726	NNZPYVSPYFQMFV-IBGZPJMESA-N	378.468	4.577	0	1	GJAF	
Cc1nn(-c2ccccc2)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587580705	IZWJDHCPJYNXKY-URXFXBBRSA-N	398.418	4.589	0	1	GJAF	
CC1=C(C)O[C@](C)([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	587619441	XWJHIHUCXNRNHS-OIBXWCBGSA-N	380.440	4.976	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC=C2Br)N1	587685548	UHDUQCFQQWBYCP-BJOHPYRUSA-N	389.106	4.780	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C)c3ccc(F)cc23)N1	587734876	SDGNRRWPKXMUNR-OVWNDWIMSA-N	391.259	4.843	0	1	GJAF	
CCC[C@]1(c2ncccc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587772103	NMJOUQCZHRMDKN-DJJJIMSYSA-N	377.301	4.870	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4cc(Br)ncc4[nH]3)c2)cc1O	587787207	RPZHZRYAEOUZHS-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
Cc1ccc(-c2n[nH]cc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)o1	587797924	STSALEUNLCJUPE-NIVTXAMTSA-N	390.256	4.503	0	1	GJAF	
COc1cccc(C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587808978	PDHXLXDPFFUVQI-HXPMCKFVSA-N	378.285	4.589	0	1	GJAF	
Cc1cc(C)cc(CC[C@]2(C3CCC3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1	963025324	JTWMIAKGGANQCN-FQRUVTKNSA-N	388.555	4.985	0	1	GJAF	
CCCc1nc2c(OC)cccc2n1Cc1ccc(-c2ccccc2C(N)=O)cc1	1857602136	YTRPMLQXADZFBU-UHFFFAOYSA-N	399.494	4.812	0	1	GJAF	
Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1ccnc(NC(=N)N)n1	1857629614	NUKJRKUFYCKSGV-UHFFFAOYSA-N	386.484	4.548	0	1	GJAF	
COc1cc2c(Nc3cc(C(F)(F)F)ccc3F)ncnc2c(OC)c1OC	1857750971	KYZPWOOFCOXLFA-UHFFFAOYSA-N	397.328	4.557	0	1	GJAF	
O[C@]12CCCC[C@H]1[C@@H](c1ccc3c(c1)OCO3)N(CC=Cc1ccccc1)CC2	2356741484	RDZKUDPALZMKLW-GPUOULLFSA-N	391.511	4.797	0	1	GJAF	
O=C1Nc2ccccc2CC[C@H]1Sc1nnc(-c2ccc(Cl)cc2)s1	684913	HCBYEUQWMKUXIV-OAHLLOKOSA-N	387.917	4.904	0	3	GJAF	
Cc1ccc(C)n1[C@@H]1C(=O)N(Cc2ccc(Cl)nc2)c2ccc(Cl)cc21	206029166	ZOGFWECDYAUOSP-IBGZPJMESA-N	386.282	4.943	0	3	GJAF	
COc1ccc(-c2nc(N(C)Cc3ccccc3)c3ccccc3n2)cc1OC	752846	ULKPAOBICIGPAQ-UHFFFAOYSA-N	385.467	4.950	0	1	GJAF	
CCN(CC)CCCOc1ccc(-c2ccc(C(=O)N3CCCC3)cc2)cc1	13488928	XNXJCTVSAPIQSG-UHFFFAOYSA-N	380.532	4.700	0	1	GJAF	
CC(C)(C)C(=O)Oc1ccccc1C(=O)c1ccccc1OC(=O)C(C)(C)C	26003447	QMQFPOGDFOFRCA-UHFFFAOYSA-N	382.456	4.821	0	1	GJAF	
CC(C)(C)NC(=O)C1=CC[C@H]2[C@@H]3CCc4cc(C(=O)O)ccc4[C@@H]3CC[C@]12C	28017803	ZDRGLSBALZDWBH-YDLHNXBPSA-N	381.516	4.692	0	1	GJAF	
Cc1cc(NC(=O)OC(C)C)nn1Cc1cc(Cl)ccc1OCC(C)C	29043382	KTAQXSOIUMZMTA-UHFFFAOYSA-N	379.888	4.885	0	1	GJAF	
COc1ccccc1SC[C@@H](C)CN[C@@H]1COc2ccccc2SC1	35826065	HZQHAAFWVRDHMZ-JKSUJKDBSA-N	375.559	4.566	0	1	GJAF	investigational
CCC(=O)Nc1nc(-c2ccc(C(C)=O)cc2)cc(-c2ccc(C(C)=O)cc2)n1	66112738	SOZICWMUWZXNOL-UHFFFAOYSA-N	387.439	4.564	0	1	GJAF	
O=C(N[C@H]1CC[C@H]2CN(Cc3ccccc3)C[C@@H]12)c1ccc(Cl)cc1Cl	66157380	IPDDIRKMHXLCKE-CVAIRZPRSA-N	389.326	4.634	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)CC[C@@]1(O2)[C@@H]2CC[C@@H](C2)C1(C)C	72110229	YMCJQNHXDMPEOV-QUVIJQCPSA-N	386.488	4.659	0	1	GJAF	
CC[C@H]1[C@H](C)C(=O)C[C@]23CCN(CC4CCC4)[C@@H](Cc4ccc(OC)cc42)[C@H]13	101759527	QRFWDSLATKWFKE-FLADEEEPSA-N	381.560	4.615	0	1	GJAF	
O=c1oc(Cc2c[nH]c3ccccc23)c(O)n1Cc1cc(Cl)cc(Cl)c1	169713919	MGXIGUYUWDJNIU-UHFFFAOYSA-N	389.238	4.574	0	1	GJAF	
Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)cc3)cc21	204546774	OCHMHCSHKCGIDN-UHFFFAOYSA-N	392.386	4.782	0	1	GJAF	
Cc1ccnc(NC(=O)Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c1	586996898	RFIACJVFFXLFIK-UHFFFAOYSA-N	393.446	4.639	0	1	GJAF	
FC(F)(F)Oc1cccc2nc(-c3ccnc(Br)c3Cl)[nH]c12	587005585	LTRFJOMKQNBVPX-UHFFFAOYSA-N	392.562	4.939	0	1	GJAF	
Cc1c(Br)cc2nc([C@@H]3CSCN3C(=O)C(C)(C)C)[nH]c2c1C	587042214	JYDBZVBETCFASO-ZDUSSCGKSA-N	396.354	4.562	0	1	GJAF	
COc1ccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2n1	587110379	SYEQRGOBMBVJAG-UHFFFAOYSA-N	375.272	4.595	0	1	GJAF	
Fc1c(Cl)cc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c2c1F	587117678	HZMRZYGSOPWKRA-UHFFFAOYSA-N	376.716	4.636	0	1	GJAF	
CC(C)Oc1ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1	587120458	JWQHLUBQRPKIKK-UHFFFAOYSA-N	378.276	4.778	0	1	GJAF	
Cc1cc(Br)ccc1-c1nc2cccc3c2c(c1CC(=O)O)CC3	587207699	IXUKVVQSIKEAOT-UHFFFAOYSA-N	382.257	4.698	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c[nH]c3cc(Br)ccc13)O2	587374460	YFOIDFWINSGGJH-IBGZPJMESA-N	385.261	4.702	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Br)s1)(C1CC1)O2	587411822	WHUMCOJEPYYBKN-QGZVFWFLSA-N	378.291	4.672	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CCCOc4c1ccc(Cl)c4Cl)[C@@H](C2)C3=O	587420199	HMMYVJSQEDCPCR-RBZFPXEDSA-N	391.250	4.818	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-n3ccnc3)cc1Cl)CC2=O	587462222	NSSUUJRIUVGFEQ-HXUWFJFHSA-N	382.847	4.890	0	1	GJAF	
Cc1nc(Cl)c(C[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(Cl)n1	587501413	SCNFFSSFJGZPJN-GFCCVEGCSA-N	377.271	4.547	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(C1CCCCC1)CC2	587580272	BQVUJXFVDVBRHC-NRFANRHFSA-N	393.483	4.521	0	1	GJAF	
Cc1nc2ccccc2nc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587584822	BALNDYUDRGVOGJ-RDPSFJRHSA-N	398.418	4.521	0	1	GJAF	
Cc1ccccc1NC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587655626	BRXJNNWBNRBURX-UHFFFAOYSA-N	391.377	4.730	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2occc2Br)N1	587675654	ANZZYQCPRZGYET-WPPNPWJKSA-N	389.062	4.567	0	1	GJAF	
CCC[C@@H](C)CN1CCC2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587766796	HXWQLVAJTQGJKT-CABCVRRESA-N	397.376	4.850	0	1	GJAF	
COc1cc(/C=C/[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587804943	DMXGMJWFWBRJNC-UWTQJJPYSA-N	392.268	4.591	0	1	GJAF	
Cc1cc(C)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C(=O)O	587826713	LLJAFLZLNFGSMS-BBATYDOGSA-N	392.268	4.527	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc3ncsc23)N1	587856556	INBSVUKXDIHHMI-FVMDXXJSSA-N	377.282	4.822	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ncnc2sc3c(c12)CCC3	587873329	ZEHRVUROTXBQKH-UHFFFAOYSA-N	380.448	4.571	0	1	GJAF	
CCOC(=O)Nc1ccc2c(c1)N(C(=O)Cn1cccc1)c1ccccc1CC2	653795153	NSIFWTHPNXKUDZ-UHFFFAOYSA-N	389.455	4.520	0	1	GJAF	
Brc1ccc2c(c1)[C@]1(CCc3c1[nH]c1ccccc31)NC1(CC1)C2	961322796	KZZPJPLKVZVIIB-NRFANRHFSA-N	379.301	4.799	0	1	GJAF	
COc1ccc(-c2n[nH]cc2[C@H]2c3ccsc3CCN2Cc2ccco2)cc1	962705151	KDVGQIDXQCLFQX-JOCHJYFZSA-N	391.496	4.888	0	1	GJAF	
O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cccnc1NCc1ccncc1	1772586213	JDVICGIUBBVHGT-UHFFFAOYSA-N	392.462	4.912	0	1	GJAF	
Cc1cc(C2=NNC(=CN3CCc4sccc4[C@H]3c3cccs3)O2)c(C)o1	1857578943	KIOKNTLQYRUEKH-IBGZPJMESA-N	397.525	4.747	0	1	GJAF	
CCN(C(=O)c1ccc2c(c1OC)C=CC(C)(C)O2)c1ccc(OC)c(OC)c1	1857759433	SBIWMRTZDIVVNU-UHFFFAOYSA-N	397.471	4.563	0	1	GJAF	
CCc1c(C)nc(OC)c2c1[C@H](c1cc(C)cc(C)c1)O[C@](O)(C(C)(C)C)N2	5847274	QGDDQFVRRMNWMY-NZQKXSOJSA-N	384.520	4.802	0	1	GJAF	
CC(C)n1cc(-c2ccc(Oc3ccc(C(=O)O)cc3)cc2)c2c(N)ncnc21	26271550	WTELJZVTIRTWRA-UHFFFAOYSA-N	388.427	4.752	0	1	GJAF	
CCN(CC)CCCNC1CCN(C(c2ccccc2)c2ccccc2)CC1	28130562	SDGRTDPTWSQLCX-UHFFFAOYSA-N	379.592	4.562	0	1	GJAF	
C[C@@]1(O)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2CC1(F)F	28572630	UEXNMZMHXMVREM-GFCCVEGCSA-N	387.135	4.597	0	1	GJAF	
Cc1cc(C(=O)O)cc(C)c1-c1ccc(OCC(=O)N(C(C)C)C(C)C)cc1	29462136	HAHRAHHSCYPVTH-UHFFFAOYSA-N	383.488	4.693	0	1	GJAF	
COc1cc(CCCOC(=O)C(C)C)cc2cc(-c3ccc4c(c3)OCO4)oc12	72125990	MOIMOJLRMXIUDV-UHFFFAOYSA-N	396.439	4.969	0	1	GJAF	biogenic,in-vitro
O[C@@H](CNc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)c1ccccc1	103261309	OKGIYIRZKQSJLA-KRWDZBQOSA-N	391.418	4.901	0	1	GJAF	
Cc1ccc(C2=NN(C3=NC(=O)CS3)[C@H](c3ccc4ccccc4c3)C2)cc1	169336321	LJRCLIXPPJBOKX-NRFANRHFSA-N	385.492	4.929	0	1	GJAF	
O=C1NCCc2[nH]c(-c3cccc4ccc(Nc5ccccc5Cl)nc34)cc21	222371826	ZVHYWUJPSHRANB-UHFFFAOYSA-N	388.858	4.913	0	1	GJAF	
COc1ccc(NC(=O)Nc2cc([C@H]3CC3(F)F)nn2Cc2ccccc2)cc1	299825428	MDLCIVNUHGYZLE-QGZVFWFLSA-N	398.413	4.707	0	1	GJAF	
O=Cc1ccc(OCc2occc2-c2nc3cc(Cl)nc(Cl)c3[nH]2)cc1	586901220	RGAOYAOWWFBABN-UHFFFAOYSA-N	388.210	4.916	0	1	GJAF	
CC[C@@H]1OCCC[C@@H]1c1nc2cc(Br)c(Br)cc2[nH]1	586910262	HLWYTHHHQJHOKM-SDBXPKJASA-N	388.103	4.761	0	1	GJAF	
Cc1cc(Cl)cc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c12	587019509	MFDSLIXHHDFOTG-UHFFFAOYSA-N	388.905	4.886	0	1	GJAF	
N[C@@H](N=O)c1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc2c1	587064351	JLEBHRQJKFIDJF-SFHVURJKSA-N	382.807	4.779	0	1	GJAF	
Fc1c(Cl)cc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c2c1F	587119965	LDMJPLJSBFOMBP-UHFFFAOYSA-N	390.743	4.637	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C1CCCC1	587225873	NJALUZXVFQROEC-HNNXBMFYSA-N	395.406	4.640	0	1	GJAF	
COc1cccc(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587352456	OJZPDVXFECPVAM-VWNXMTODSA-N	392.426	4.900	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccc(Cl)cc4)n1C)[C@@H](C2)C3=O	587420930	KERNYYNJLVEKLU-AOMKIAJQSA-N	379.843	4.843	0	1	GJAF	
O=C(NCCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)OCc1ccccc1	587514394	WWPOJVPEXNWSEL-LJQANCHMSA-N	393.483	4.606	0	1	GJAF	
CCOC(=O)[C@H](Cc1ccccc1)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587527140	WFNXDJJPLWDDMR-SQJMNOBHSA-N	392.495	4.711	0	1	GJAF	
CCOc1cc(F)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587566909	BUWOJBZSQKASDN-UGKGYDQZSA-N	380.371	4.633	0	1	GJAF	
C[C@H](Oc1ccccc1)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587597785	WIAAGFNBJJWNFI-NQKDMWHGSA-N	376.408	4.580	0	1	GJAF	
CCc1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)s1	587661246	MNHGRCJFTJJYSR-UHFFFAOYSA-N	378.428	4.515	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)c(O)cc2F)N1	587712785	AHYOQYKGSYVWRF-GYKQLYQFSA-N	388.639	4.710	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OCCF)c2)N1	587713252	CNCCSJYMDPCXER-ADLMAVQZSA-N	382.248	4.560	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccccn2)N1	587772007	MVNZEYMJGKIWSC-LHSJRXKWSA-N	397.291	4.809	0	1	GJAF	
CCc1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587821826	KAYWJTNTZMXXIW-NSPYISDASA-N	378.285	4.654	0	1	GJAF	
Cc1nc2scc(C)n2c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587853546	ACPYCNPYUIESEU-GLEZIHRCSA-N	394.313	4.538	0	1	GJAF	
COc1ccc(/C=C\Cc2nc3cc(F)cc(Br)c3[nH]2)c(OC)c1	587928345	AIQSQIPTLAMPPP-ARJAWSKDSA-N	391.240	4.738	0	1	GJAF	
CCc1ccc(C(=O)CCc2nc3c(Br)cnc(Cl)c3[nH]2)cc1	587956173	WCTDEJKJVFWNLH-UHFFFAOYSA-N	392.684	4.752	0	1	GJAF	
Oc1nc(NCc2ccccc2)c2nc(/C=C\c3cccc4ccccc34)nc-2[nH]1	587968296	MOBSUNRGYQBTDR-YPKPFQOOSA-N	393.450	4.946	0	1	GJAF	
Cc1cc([C@@]2(c3ccccc3F)c3ccc(F)cc3C[C@H]3CCCN32)ccn1	963113068	YZUOTFDRBPVFFC-YKSBVNFPSA-N	376.450	4.981	0	1	GJAF	
C[C@@H]1CN(Cc2ccccc2)[C@H](C)[C@]2(C1)c1ccc(F)cc1C[C@H]1CCCN12	963113347	QVXJNEMNESSLGQ-IRMATFOQSA-N	378.535	4.972	0	1	GJAF	
Cc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)s1	963177340	NMFGFFKTJRJCOK-BBRMVZONSA-N	389.826	4.591	0	1	GJAF	
CCCOc1ccc(Oc2ccc(-c3noc([C@H](C)NC(C)=O)n3)cc2)cc1	1772573122	JMGQAHWBPUBJOI-AWEZNQCLSA-N	381.432	4.515	0	1	GJAF	
Fc1cnccc1CNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1	1772607021	AIRQURMAKQUMSR-UHFFFAOYSA-N	387.422	4.505	0	1	GJAF	
CC(C)N(C(=O)N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1)C(C)C	1857617664	ANNKWISOEPVJLP-JKIUYZKVSA-N	385.596	4.822	0	1	GJAF	
CC(=O)O[C@H](C)C(=O)C[C@@H]1C(C)(C)CCC[C@]1(C)C(=O)CCc1ccoc1	2356627484	KMEPKEFHJNCARE-YOMUGFJLSA-N	376.493	4.525	0	1	GJAF	
Cn1ccc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc21	14977253	QHEUOOHYXBVNFY-KRWDZBQOSA-N	379.456	4.531	0	1	GJAF	
COc1cc(C(C)(C)C)c(Cl)cc1C(=O)Nc1cccc2c1CCN(C)C2	26736299	VBSLSVMDUOUCHC-UHFFFAOYSA-N	386.923	4.886	0	1	GJAF	
CC1CCN(CC[C@@H](C)[C@H](C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1	27642075	HDRKAESDTHKWJZ-CABCVRRESA-N	392.392	4.914	0	1	GJAF	
O=C(c1ccccc1)N1CCOc2ccc(-c3cnc4ccccc4c3)cc2C1	95588451	UHAMRSPMEPBPTD-UHFFFAOYSA-N	380.447	4.937	0	1	GJAF	
CC(C)(C)C1CCC(NC(=O)c2cnn3c2NC(=C2CC2)C=C3C(F)F)CC1	102911867	OJSDGCOLPKPYAZ-UHFFFAOYSA-N	390.478	4.797	0	1	GJAF	
CNC[C@H](C)c1ccc(-c2c(O)cc(C)c3[nH]c(=O)c4sccc4c23)cc1F	166203581	QHIBTJXISNFQDY-LBPRGKRZSA-N	396.487	4.886	0	1	GJAF	
COc1ccc(C(=O)NC(C)(C)c2nccs2)nc1-c1cccc(Cl)c1	207730742	ULQHKWRWARHEQL-UHFFFAOYSA-N	387.892	4.532	0	1	GJAF	
O=C1C[C@H](Sc2ccccc2)N1C(=O)NC1c2ccccc2-c2ccccc21	299868832	SKZQIRLPDWLUKL-NRFANRHFSA-N	386.476	4.817	0	1	GJAF	
CC(=O)Nc1cccc(-c2ccc(-c3nc4c(C(=O)O)cc(C)cc4[nH]3)cc2)c1	474609843	WCAOZFPFTKUUBI-UHFFFAOYSA-N	385.423	4.862	0	1	GJAF	
Cc1ccc(NC2(c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)CCCC2)cc1	587237597	VKZTZDVYYUSHBV-UHFFFAOYSA-N	389.547	4.505	0	1	GJAF	
CC(C)(C)[C@H](N)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1	587257610	HPFBRFUGACMQMW-MRXNPFEDSA-N	390.409	4.880	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1cc(Cl)ccc1N)O2	587377384	HFBZCVSHDWSWSR-QFIPXVFZSA-N	378.859	4.722	0	1	GJAF	
COc1cc2c3c(c1)OC1(CC(c4cccc(Br)c4)C1)[C@@H](C2)C3=O	587416448	BFSMPBVLJDKPKQ-FOCKTWCOSA-N	385.257	4.522	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccnc1NC(=O)OC(C)(C)C)CC2=O	587468351	FORSWHHGGLKPLU-GOSISDBHSA-N	398.459	4.793	0	1	GJAF	
Cc1ccc2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(O)nc2c1	587587531	OHDIFCMJQWUDAJ-OFNKIYASSA-N	399.402	4.657	0	1	GJAF	
Cc1cc(C)c2c(c1)OCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587606152	BTFPYCVKHODHDQ-XUZZJYLKSA-N	388.419	4.649	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(F)c(F)cc2F)N1	587718691	NXWQYXUWUZJVMP-RBHXEPJQSA-N	388.202	4.803	0	1	GJAF	
Cc1nc2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2o1	587777178	FVGNLPPEPQOAIH-NIVTXAMTSA-N	375.241	4.661	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(-c3ccccc3)on2)N1	587795431	OPZNYKVTLXVMLG-JEOXALJRSA-N	387.252	4.867	0	1	GJAF	
CCOC(=O)CCCC[C@@]1(c2cc(C)ccc2C)NCCc2ccc(O)cc21	963340853	JAZDKDHJMUUWPB-DEOSSOPVSA-N	381.516	4.522	0	1	GJAF	
COc1cccc(N2C(=N)C(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c1	1772606900	AQRGKJBXHVQEBG-UHFFFAOYSA-N	380.256	4.753	0	1	GJAF	
CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(F)cc2)cc1	602475	LMAQNFNDAZYHTH-UHFFFAOYSA-N	394.423	4.670	0	1	GJAF	
O=C(O)C[C@@H](Sc1cccc(NC(=O)Cc2ccccc2)c1)c1cccnc1	13589294	OSROJZOPEAJDSV-HXUWFJFHSA-N	392.480	4.571	0	1	GJAF	
Cc1cnc([C@@H](CO)Cc2cccc3ccccc23)cc1OCc1ccccn1	27617331	BZQPVACYCHQWEX-OAQYLSRUSA-N	384.479	4.836	0	1	GJAF	
CCS(=O)(=O)Nc1cccc2ccc(OCc3ccc4ccccc4n3)cc12	40505380	IAIUURLYVWLLGF-UHFFFAOYSA-N	392.480	4.729	0	1	GJAF	
COc1ccc(-c2csc(NC(=O)c3cc4ccccc4cn3)n2)cc1OC	66077334	FDCANODFNODWQU-UHFFFAOYSA-N	391.452	4.628	0	1	GJAF	
CCOc1ccccc1-c1nc(CNCc2ccccc2OC(F)(F)F)co1	72186514	ZXLFCYURNHWNOU-UHFFFAOYSA-N	392.377	4.929	0	1	GJAF	
COCCN[C@@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1	95589893	GTVDKMPFFQQVEL-KRWDZBQOSA-N	399.498	4.732	0	1	GJAF	
Cc1cc2c(c(O)c1C(=O)O)[C@@H]1[C@H](C(=O)CC(C)C)[C@]3(C)CCC[C@](C)(O2)[C@H]13	96901079	AVPXOZYNMYVDJM-XAZGASFZSA-N	386.488	4.685	0	1	GJAF	
CN(C(=O)c1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)c1ccccc1	144696075	LKVZZJLKLJLVCK-NRFANRHFSA-N	383.369	4.742	0	1	GJAF	
CCOc1cccc(F)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc2ccccc2n1	167364468	VXUGTRVFSNHSBX-YWZLYKJASA-N	378.447	4.882	0	1	GJAF	
COC(=O)[C@H]1[C@H]2CC[C@@H]3CC[C@H]1N(C/C2=C\c1ccc(-c2ccco2)cc1)C3	169315467	CYPOFYBINIXHML-GSQCNVBVSA-N	377.484	4.623	0	1	GJAF	
CC(=O)c1[nH]c(C)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1C	586990483	YDBGWGWUFCBFTH-UHFFFAOYSA-N	382.419	4.966	0	1	GJAF	
CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2cccc(C(=O)O)c2[nH]1	587035074	NPENOJLMZXBUPW-OAHLLOKOSA-N	393.468	4.747	0	1	GJAF	
FC(F)(F)c1cc(Br)cc2nc(C(F)(F)c3ccccn3)[nH]c12	587089124	JXNRHWUVRVAUEP-UHFFFAOYSA-N	392.125	4.879	0	1	GJAF	
FC(F)(F)CCc1ocnc1-c1nc2c(Br)cnc(Cl)c2[nH]1	587093152	WQRMUEUQYOHIGE-UHFFFAOYSA-N	395.566	4.524	0	1	GJAF	
Fc1cccc(C2(F)CC(c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)C2)c1	587132005	ZQVJTEGHUZRBOV-UHFFFAOYSA-N	388.727	4.858	0	1	GJAF	
C[C@@]1(c2nc3ccc(SC(F)(F)F)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1	587173231	ACRIRJUQVAJZHH-KRWDZBQOSA-N	396.365	4.942	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587233897	WJHZVGCTEJERMU-CABZTGNLSA-N	387.377	4.882	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c1	587241153	VXQFXEGRXAQQRL-UHFFFAOYSA-N	395.246	4.984	0	1	GJAF	
CN1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21	587344985	OIEHHSICZQUTDA-UPVQGACJSA-N	389.426	4.626	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1csc(-c4cc(C)cc(C)c4)n1)[C@@H](C2)C3=O	587453670	YAYKXDVAUQJISJ-HRAATJIYSA-N	377.465	4.924	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(O)c(C(F)(F)F)c1)CC2=O	587462170	PKUZMQLAUKRBJN-LJQANCHMSA-N	380.362	4.950	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cnc(C(F)(F)F)cc1C)CC2=O	587464073	HTRHMEWRJLDHFR-IBGZPJMESA-N	379.378	4.948	0	1	GJAF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1c(Cl)ccc(Cl)c12	587498462	IQIVIRCPCMEVMG-FQEVSTJZSA-N	388.250	4.685	0	1	GJAF	
O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1c(Cl)cc(Cl)cc12	587503273	YFUBOTAIVCUFIM-HXUWFJFHSA-N	388.250	4.685	0	1	GJAF	
CC(C)[C@@]1(CC(=O)Nc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587511034	ILHORYRNQXFOBB-DEOSSOPVSA-N	377.484	4.954	0	1	GJAF	
CCc1cc2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cnc2[nH]1	587586734	DEMYVCKSYXFFDO-SIKLNZKXSA-N	386.407	4.534	0	1	GJAF	
COc1ccc2nc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc2c1	587587627	PCGNBGVWQFXRDG-ZJSXRUAMSA-N	399.402	4.652	0	1	GJAF	
COc1cccc2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)oc12	587616661	LRJQJBALCGXIRD-AUSIDOKSSA-N	388.375	4.850	0	1	GJAF	
CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(-c3ccccn3)c2c1	587649563	QBNYXOMTUXRCQZ-UHFFFAOYSA-N	382.872	4.954	0	1	GJAF	
O=C(CCc1ccccc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587655669	DQXUKHDQKMTQFR-UHFFFAOYSA-N	390.389	4.615	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)cc(C(=O)O)c2)N1	587699995	LEXFAQBNHIUHRV-ZKANADHPSA-N	398.659	4.563	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(F)c(F)c(F)c2)N1	587720571	SMSDNQIWDNXBTD-CQLKUDPESA-N	388.202	4.803	0	1	GJAF	
CCOc1cccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587802227	QDTGBXAHVCUNIN-CWTRNNRKSA-N	378.285	4.785	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587805939	GWGIHGHYINZYPP-CWTRNNRKSA-N	378.285	4.837	0	1	GJAF	
COc1cccc2c1C[C@@]1(CC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587809509	QSBNVXCXMUGSCV-MPBGBICISA-N	390.296	4.515	0	1	GJAF	
COc1ccc(CC[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587810182	SQHUUOVHHGNGPD-SJKOYZFVSA-N	378.285	4.805	0	1	GJAF	
CC(=O)c1cccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587813404	CEQSRJUZCTZUFX-JEOXALJRSA-N	376.269	4.589	0	1	GJAF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](CCc2ccc(F)cc2)(C2CCCCC2)N1	962906520	YJWCLTYSSGHKFX-XUZZJYLKSA-N	399.481	4.972	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CC2OCCO2)(c2ccccc2Cl)N1	962948856	OQZHGFGWFCRDFO-NPMXOYFQSA-N	396.918	4.752	0	1	GJAF	
Fc1cccc(F)c1[C@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962952404	HSOBBFFZOLFBJF-SFHVURJKSA-N	383.360	4.724	0	1	GJAF	
Clc1cccc(-c2cnc3ccc(N4CCC(N5CCCCC5)CC4)nn23)c1	1772582315	CEHSVNYYAPNMFI-UHFFFAOYSA-N	395.938	4.504	0	1	GJAF	
Fc1cccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)c1	1772637185	CKBOIXJYIGDKSL-UHFFFAOYSA-N	388.446	4.954	0	1	GJAF	
CC1(C)CCC[C@]2(C)C3=C(COC3=O)C[C@H](OC(=O)/C=C/c3ccccc3)[C@@H]12	1857554682	GYIRVKUSWUIOGZ-BIGKGVTBSA-N	380.484	4.701	0	1	GJAF	
O=C(Nc1ccc(F)cc1F)[C@H](NCCc1ccc(F)cc1)c1ccccc1	1857640635	QGKRFJJLXSCEOR-OAQYLSRUSA-N	384.401	4.616	0	1	GJAF	
O=C(Nc1ccc(NC(=O)c2ccc(F)cc2F)cc1)c1ccc(F)c(F)c1	1911572205	VWYYXZCHIXKXNU-UHFFFAOYSA-N	388.320	4.748	0	1	GJAF	
CC=C(C)C(=O)OCc1c2c(c(OC)c3occc13)C=C[C@@H](OC(C)=O)[C@@H]2C	2356545982	VHROMCDANKGQDY-SCLBCKFNSA-N	384.428	4.513	0	1	GJAF	
COC(=O)CC(=O)OC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@H]21	2356778978	IORUCXWJMANCBV-NKKJXINNSA-N	386.532	4.927	0	1	GJAF	
CC1(C)OC(=O)C2=C(C[C@H](CCc3ccccc3)O[C@H]2CCc2ccccc2)O1	199365632	IXHQSCXRGYEZFA-SFTDATJTSA-N	392.495	4.973	0	3	GJAF	
O=C(O)COc1cccc(CCn2ncc(-c3ccccc3)c2-c2ccccc2)c1	585608	VQDRTTRRUCUPAA-UHFFFAOYSA-N	398.462	4.923	0	1	GJAF	
C=C[C@](C)(CC=CC(C)(C)O)c1c2c(c(O)c3ccc(=O)oc13)C=CC(C)(C)O2	15204667	BJIVCRHRDHOBNQ-XMMPIXPASA-N	396.483	4.844	0	1	GJAF	biogenic
COc1cc(C(=O)c2csc(-c3cc4ccccc4[nH]3)n2)cc(OC)c1OC	72114471	RDTQGLKPLPILTN-UHFFFAOYSA-N	394.452	4.548	0	1	GJAF	
Nc1nc(Nc2cccc(Br)c2)c2ccn(Cc3ccccc3)c2n1	73296519	ODNOXDGDVDWXGJ-UHFFFAOYSA-N	394.276	4.568	0	1	GJAF	
Cc1oc(-c2cnc(N3CCOCC3)nc2-c2ccccc2)nc1-c1ccccc1	82162877	ROZLNKLTIRQWMK-UHFFFAOYSA-N	398.466	4.611	0	1	GJAF	
CC[C@@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ncnc21	84687507	DMGVJAFDJFZIGT-HNNXBMFYSA-N	389.286	4.830	0	1	GJAF	
Nc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1	96284257	LCDKIGKXANZRMT-UHFFFAOYSA-N	380.260	4.738	0	1	GJAF	
C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccc(F)cc2o1	202121435	GDDDPORBETZDLU-LBPRGKRZSA-N	391.402	4.869	0	1	GJAF	
COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2ccc(C(=O)O)cc2)cc1	203671530	PFQJGOZMKDZHJQ-JOCHJYFZSA-N	390.414	4.888	0	1	GJAF	
CC1=CCC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COC(=O)N(C)C	253637010	AAHCRDONHPHFSA-HRKUSUEGSA-N	391.552	4.600	0	1	GJAF	
CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2ccc(OCc3ccccc3)cc2[nH]1	587041807	GKMQFAPVPJIVRP-LJQANCHMSA-N	395.528	4.762	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2ccc(C(F)(F)F)cc2[nH]1	587043531	RAUQGXOSPVGZHS-CQSZACIVSA-N	397.809	4.891	0	1	GJAF	
COC(=O)c1cccc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c12	587067490	CRKWPEVQPCHJKN-UHFFFAOYSA-N	392.842	4.829	0	1	GJAF	
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2c(Cl)c(Cl)cnc2[nH]1	587078718	AHIBYJUIEINLGP-LLVKDONJSA-N	380.666	4.642	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(-c4ccccc4)nc4sccn14)[C@@H](C2)C3=O	587452431	NBKWAGOPITWYEW-BTYIYWSLSA-N	388.448	4.560	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Br)ccc1O)CC2=O	587457860	OFRRMVOPXWNHKZ-KRWDZBQOSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccncc1NC(=O)OC(C)(C)C)CC2=O	587469960	JXXBIEVFCMFUDV-LJQANCHMSA-N	398.459	4.793	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccn1-c1ccccc1	587580018	WQMHMTOCXOKVDH-QPPBQGQZSA-N	383.403	4.886	0	1	GJAF	
COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587591729	HLPCEQZAMMVECJ-NFBKMPQASA-N	376.408	4.586	0	1	GJAF	
COc1cc(Cl)ccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587693909	FXNXKCZMIPUJJY-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1Cl	587695298	REVIBFLTFBZUQO-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ncc(Cl)cc2F)N1	587725201	CDMLZVKWKSGJBF-PWJLMRLQSA-N	387.655	4.573	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)cc3c2OCCC3)N1	587733325	OCNZAHFISKCCNI-XTZNXHDOSA-N	394.259	4.676	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn(C3CCCC3)c2)N1	587757647	HFRLMDHFUIPTES-BBATYDOGSA-N	378.289	4.523	0	1	GJAF	
Cc1nc2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2o1	587779186	QTQJAGCWKZTYGC-LZVRBXCZSA-N	375.241	4.661	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc3cnccc23)N1	587780128	YRFICYZGQKYRGT-FKIZINRSSA-N	385.280	4.934	0	1	GJAF	
CO[C@H](C)c1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587796200	SKOHCNOVWCHTQZ-CRTZDJKQSA-N	378.285	4.919	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc3c2NCCC3)N1	587800107	ZYZBHWBAKGGTKT-NSPYISDASA-N	375.285	4.570	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](CCc2ccc3c(c2)CCO3)N1	587833047	FBYVATNBUKYZBO-SJKOYZFVSA-N	390.296	4.731	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2CCOc3ccccc32)N1	587835757	QJSXSCNMBVPWQJ-CILWKZBWSA-N	376.269	4.730	0	1	GJAF	
CCSc1nc(C)c(-c2ccnc(Nc3ccc(OC)cc3OC)n2)s1	1857744410	QKRQZRKKTFCXBX-UHFFFAOYSA-N	388.518	4.781	0	1	GJAF	
CC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@@H]1C(C)(C)C(=O)CC[C@]1(C)O	2356619532	JSAUTOOLCZCTFD-YKSBVNFPSA-N	398.499	4.655	0	1	GJAF	
CC(C)(OC(=O)c1ccc(C(F)(F)F)cc1)c1cc2ccccc2c(=O)o1	36388775	TXFRFOPEKPFSNM-UHFFFAOYSA-N	376.330	4.904	0	3	GJAF	
CCOc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(F)cc4)[nH]nc3n2)cc1	6749019	OWKYHMUSMWDYKA-UHFFFAOYSA-N	377.375	4.528	0	1	GJAF	
CCN1CCC[C@@H]1CNC(=O)c1[nH]c2ccccc2c1Sc1ccccc1	6798740	HIPKUJUFCAKIRB-MRXNPFEDSA-N	379.529	4.533	0	1	GJAF	
COc1cc([C@H]2O[C@H](c3ccc4c(c3)OCO4)[C@@H](C)[C@@H]2C)cc(OC)c1OC	14641933	WHNJCTMEGTVMBR-GETUCHRZSA-N	386.444	4.526	0	1	GJAF	
COC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)[C@@H]2[C@@H]1c1ccc(C(C)(C)C)cc1	35607415	IYUZSYMPQWBSIR-NHCUHLMSSA-N	381.516	4.975	0	1	GJAF	
CSc1ccc(C2(O)C[C@@H]3CC[C@H](C2)N3Cc2c[nH]c3ccccc23)cc1	40421946	VZZGBKXBBHQYML-LIMIJEPZSA-N	378.541	4.904	0	1	GJAF	
CN(C)C[C@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(N)cc4)cc3)ccc2C1	72114109	DKSLUCIERLZSIQ-SFHVURJKSA-N	399.538	4.855	0	1	GJAF	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCC(C)CC3)nc2-c2ccco2)C1	82142373	NEZINHPQWXLORD-QZTJIDSGSA-N	396.535	4.624	0	1	GJAF	
Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)cc3Cl)CC2)c1	95571129	MGKVTESDUZRBMY-UHFFFAOYSA-N	395.359	4.524	0	1	GJAF	
Nc1nccn2c(-c3cccnc3)nc(-c3ccc(Oc4ccccc4)cc3)c12	96168382	HMTFXYJXEFZJPG-UHFFFAOYSA-N	379.423	4.833	0	1	GJAF	
CC(C)CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1ccncc1	100703576	ICYOSFBTMULWBW-MRXNPFEDSA-N	396.516	4.929	0	1	GJAF	
CC(C)C[C@H]1C[C@@]2(CC[C@@]3(C(C)C)C[C@@H]32)Oc2c(C=O)c(O)c(C=O)c(O)c21	104351588	DRQVGVASTZKOLP-HWZVDDMOSA-N	386.488	4.830	0	1	GJAF	in-man
CCOc1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1	139332248	OGLUEMCGBMAAKD-UHFFFAOYSA-N	382.467	4.694	0	1	GJAF	
Cc1ncc(-c2nc3cccc(Br)c3[nH]2)c(C)c1Br	586978687	BMTBKZSPHRHUSD-UHFFFAOYSA-N	381.071	4.767	0	1	GJAF	
CC(=O)c1ccc2[nH]c(-c3noc(C)c3COc3ccccc3Cl)nc2c1	587063765	VWGKXGZJZXYTTE-UHFFFAOYSA-N	381.819	4.961	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3scnc32)[C@@H]1c1ccc(F)cc1	587374255	OUWGBOZJNFEFPZ-NQIIRXRSSA-N	381.428	4.579	0	1	GJAF	
COc1ccc(-n2cccc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cl	587377660	XLZSHUVPSYBXTO-HXUWFJFHSA-N	382.847	4.736	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(NC(=O)c4ccccc4)cc1)[C@@H](C2)C3=O	587432923	NPFDTTBYXGCOBL-CPJSRVTESA-N	399.446	4.610	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1coc4ccc(O)cc14)[C@@H](C2)C3=O	587457138	ZONSLHKPDYXRIB-DFBJGRDBSA-N	398.414	4.838	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCc1ccccc1)([C@H]1CCCNC1)CC2=O	587479867	DBEPAPRKRZZVGU-UQBPGWFLSA-N	393.527	4.681	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCC)(c1ccc3c(c1)OCCO3)CC2=O	587486390	KSILJHBCNYRTBP-HSZRJFAPSA-N	382.456	4.777	0	1	GJAF	
Cc1ccnc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587576156	HWOSYIMFXKLHRJ-ZJSXRUAMSA-N	398.418	4.589	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CC1C[C@H]3CC2C[C@@H](C1)C3	587604003	QMWMXYVDRHOVES-RFLSEEDWSA-N	376.452	4.939	0	1	GJAF	
Cc1ccccc1CC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587657344	YTJQSJSXDBNPHH-UHFFFAOYSA-N	390.389	4.533	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccco2)(C(F)(F)F)N1	587709011	HFJWOIMSCGBISM-XLKFXECMSA-N	378.163	4.521	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C)c3ccc(F)cc23)N1	587734873	SDGNRRWPKXMUNR-APBUJDDRSA-N	391.259	4.843	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3cc(F)ccc32)N1	587736720	WTVQOUQAXVUVCC-NSPYISDASA-N	378.260	4.841	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@@H]2[C@@H]2CCCN2C)N1	587759906	ILLNNKIRXBSQJU-FWYGIPPASA-N	395.360	4.602	0	1	GJAF	
COc1ccc(/C=C/[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587772091	NKEFNMRRARNTGL-DRTDIBBNSA-N	391.284	4.589	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(Cc3[nH]c4ccccc4c3C2)N1	587800532	BIRJETYTJPOLPH-PRWKNARSSA-N	385.280	4.598	0	1	GJAF	
COc1c(C)cccc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587804687	CDRFGTSCSWDAAO-CWTRNNRKSA-N	378.285	4.703	0	1	GJAF	
CC[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587807693	LKJOIZQJYCCMDV-HXPMCKFVSA-N	378.285	4.785	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@](C)(O)C[C@H]2C[C@H]3CC[C@H]2C3)N1	587824447	BTKZXKNQRBDYCD-WPGTXKPXSA-N	396.344	4.741	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(/C=C/c2ccccc2O)N1	587832645	KHIHDTOFAXOFTN-RBMQAORRSA-N	376.269	4.757	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc3ccccc3s2)N1	587859473	WYOYERRXGPQEHV-JDNHERCYSA-N	377.282	4.822	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@@](c3cc(Cl)cc(Cl)c3)(C3CC3)c3cccc1c32	963035204	WPRMDJRRGAJCDR-LAJNKCICSA-N	387.310	4.700	0	1	GJAF	
Cc1nn2c3ccccc3n(C)c2c1[C@@]1(C)NCCc2c(Cl)cc(Cl)cc21	963105447	JNGYSLNIEFTLLO-NRFANRHFSA-N	399.325	4.850	0	1	GJAF	
O=C(O)c1cccc2c1CCN[C@H]2c1ccc2ccccc2c1Br	963127989	YZOXUJSCFJKGPT-LJQANCHMSA-N	382.257	4.536	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@H]2c1c(C)nn(Cc2ccc(C)cc2)c1C	963259136	RMXIBZOPQMFDKM-QHCPKHFHSA-N	395.934	4.754	0	1	GJAF	
O=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)C1CCCCCCC1	1857589308	SQJFTHOUCMXTJO-UHFFFAOYSA-N	387.501	4.753	0	1	GJAF	
CC(C)Cc1ccc([C@H](C)C(=O)OCCOc2ccc3oc(=O)ccc3c2)cc1	1857590796	KNDLLOGLHCKZCQ-KRWDZBQOSA-N	394.467	4.717	0	1	GJAF	
Cn1ncc2c(N3CCCC[C@@H]3c3ccc(C(F)(F)F)cc3)nc(Cl)nc21	1857753173	CYTHOOWIAXUZGV-CQSZACIVSA-N	395.816	4.767	0	1	GJAF	
COC(=O)c1ccc2nc(-c3ccc(C)cc3)c(Cc3ccccc3OC)n2c1	95605190	VMNPEVLQIYNEEM-UHFFFAOYSA-N	386.451	4.696	0	3	GJAF	
Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)CC1CCCCC1)CC(=O)N2	2456262	RSPSWADIDNBQDY-XMMPIXPASA-N	394.490	4.975	0	1	GJAF	
CC(C)(C)c1ccc2c(c1)-c1nc(N)nc(-c3ccc(Br)o3)c1C2	28136506	USHCDIYIJWMLLK-UHFFFAOYSA-N	384.277	4.950	0	1	GJAF	
O=C(N[C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12)C(F)(F)F	29037443	JNJFNFCZHXIGJI-SUMWQHHRSA-N	396.796	4.834	0	1	GJAF	
COc1ccc(F)cc1-c1cc(N)c(O)c(C(=O)[C@H]2CCc3ccccc32)c1	35070222	AHJXIVLCWQDTNS-KRWDZBQOSA-N	377.415	4.702	0	1	GJAF	
Cc1ccc2sc(CN3CCN(C(=O)Nc4ccc(C)nc4)CC3)c(C)c2c1	43074516	HLXQQYVSKXDQAE-UHFFFAOYSA-N	394.544	4.571	0	1	GJAF	
O=C(Nc1ccc(O[C@@H]2CCN(Cc3ccc(F)cc3)C2)cc1)c1cccs1	45189642	ZZTZHMPYUZYZGH-HXUWFJFHSA-N	396.487	4.793	0	1	GJAF	
N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)C[C@H]1C=Nc2ccccc21	53683735	BUCZDJYEOAQTHL-VXKWHMMOSA-N	394.478	4.893	0	1	GJAF	in-vivo
O=C(O)c1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1Cl	95559116	KTJZSAPPUPWDKY-UHFFFAOYSA-N	377.783	4.502	0	1	GJAF	
C[C@@H](N[C@@H]1CCOC[C@H]1CC(=O)c1ccc(C(F)(F)F)cc1C1CC1)C1CC1	96170659	NBQRRRQALORPGN-OWDMVUQNSA-N	395.465	4.949	0	1	GJAF	
O=c1cc(N2CCCCC2)oc2c(-c3ccnc(-c4ccncc4)c3)cccc12	100077987	IBZQALCSCSCTMD-UHFFFAOYSA-N	383.451	4.907	0	1	GJAF	
COc1ccc(/C(=C/C(=O)NCCc2ccccc2)c2ccnc(Cl)c2)cc1	103186030	HAFKGHJTPATLQR-PGMHBOJBSA-N	392.886	4.534	0	1	GJAF	
Nc1ccccc1NC(=O)CCCCCCc1nc(-c2ccc(F)cc2)no1	138101659	HEXWCSFYISOOQD-UHFFFAOYSA-N	382.439	4.590	0	1	GJAF	
COc1nc(-c2ccccc2Cl)cc2nc(-c3cc(C(C)(C)C)nn3C)[nH]c12	149448990	SPXHOLRWAWTNLX-UHFFFAOYSA-N	395.894	4.985	0	1	GJAF	
C[C@H]1CC2=CCC[C@@H]2[C@@]2(O1)C(=O)N(CC1CC1)c1cccc(Br)c12	169334235	DQALSQORJDZWEX-LCMPSIMXSA-N	388.305	4.546	0	1	GJAF	
COc1cc(C(=O)c2ccn(-c3cccc(OC(C)C)c3)c2)cc(OC)c1OC	299830679	XWUDHRLKKFUNRT-UHFFFAOYSA-N	395.455	4.521	0	1	GJAF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(C)cc(Br)c2[nH]1	586963106	KIRCSWIMOYNANG-LBPRGKRZSA-N	393.310	4.681	0	1	GJAF	
CCOc1cc2oc(=O)c(-c3nc4cc(C)ccc4[nH]3)cc2cc1Br	586998561	LBKCKEBGHKUKOI-UHFFFAOYSA-N	399.244	4.806	0	1	GJAF	
CC(=O)c1ccc2nc(-c3csc4c3CN(C(=O)OC(C)(C)C)CC4)[nH]c2c1	587031510	IFXYTJOGRLKOIS-UHFFFAOYSA-N	397.500	4.787	0	1	GJAF	
CN(C)C(=O)c1ccc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c2c1	587145617	OHGODVPLZQMYGW-UHFFFAOYSA-N	377.394	4.877	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(Br)ccc(Cl)c1F)O2	587380936	DCHOQJWQACSUEL-ZDUSSCGKSA-N	384.632	4.839	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1cccc(F)c1)(c1ccccc1F)[C@@H](C2)C3=O	587427715	UAPJZBQGJQJSSL-FDDCHVKYSA-N	378.374	4.665	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](/C=C/N(C)C)(c1ccc4ccccc4c1)[C@@H](C2)C3=O	587429189	OUGAMWFMQWRBJY-CYCMNQPOSA-N	385.463	4.567	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(-c2ccccc2)on1	587587445	NWVZMMMURPBJJJ-NZQKXSOJSA-N	385.375	4.750	0	1	GJAF	
Cc1cccc(C)c1OC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587594438	LLMSBDSZKCIAMX-HYBUGGRVSA-N	390.435	4.808	0	1	GJAF	
C[C@H](CCCC(C)(C)O)C[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587606657	FBIIYDOKBNCTHK-UIAACRFSSA-N	384.472	4.690	0	1	GJAF	
CCc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O	587608624	MCCWVPLEYUPVOQ-NZQKXSOJSA-N	376.408	4.537	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCCc3cc(N)ccc32)N1	587744618	HUBWGXAGBWHBFQ-FKIZINRSSA-N	389.312	4.675	0	1	GJAF	
CC(C)[C@@]1(Cc2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587779819	WLJKZFKNNGMUDI-BFUOFWGJSA-N	377.301	4.611	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc3c(s2)CCC3)N1	587855399	GAVHWNZKBSROHS-MGNBDDOMSA-N	380.326	4.936	0	1	GJAF	
CS(=O)(=O)Nc1ccc(-c2csc(-c3cccc(-n4cccc4)c3)n2)cc1	587924338	SNOZIOVXMATOIO-UHFFFAOYSA-N	395.509	4.639	0	1	GJAF	
Cc1c(Br)cnc2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc12	587950895	OPRQVTHIRQYCKX-UHFFFAOYSA-N	376.298	4.514	0	1	GJAF	
COc1ccc(NC(=O)CCCNC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1	653760789	BIGHRHVTADSLGH-SFHVURJKSA-N	396.531	4.532	0	1	GJAF	
O=C1Nc2cccc(C(F)(F)F)c2[C@@]12NCCc1cc(-c3ccccc3)ccc12	962673924	ZOENBDSRNUSTDH-JOCHJYFZSA-N	394.396	4.714	0	1	GJAF	
O=c1c2ccccc2sn1[C@H]1CCCC[C@H]1n1sc2ccccc2c1=O	1772587937	DXYYMDVVXGGENM-IYBDPMFKSA-N	382.510	4.796	0	1	GJAF	
CC(C)c1ccc2nc(NC(=O)c3ccc(N4CCOCC4)cc3)sc2c1	1857554688	HPIYMKMTJVEICQ-UHFFFAOYSA-N	381.501	4.509	0	1	GJAF	
O=C1c2cccc(F)c2C(=O)N1CCCCNc1ccnc2cc(Cl)ccc12	1857643731	DXMUWYDIEMTKTK-UHFFFAOYSA-N	397.837	4.516	0	1	GJAF	
CCCCNC(=O)[C@@]1(C)CCCCN1Cc1ccc(OCc2ccccc2)cc1	61926125	BGFVKBKMTIECQC-RUZDIDTESA-N	394.559	4.927	0	3	GJAF	
COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)N(C)[C@H]4C)ccc(O)c12	592683	GWJJRDKEDFSIDL-KGLIPLIRSA-N	393.483	4.878	0	1	GJAF	biogenic
Cc1noc(NS(=O)(=O)c2ccccc2-c2cccc(CC(C)C)c2)c1C	13782410	RGMUVVJRXOYNQJ-UHFFFAOYSA-N	384.501	4.958	0	1	GJAF	
C[C@@H]1Cc2ccccc2N1C(=O)CN1CCC(Cc2ccc(Cl)cc2)CC1	13860112	XQTKOVOLCQFHAS-QGZVFWFLSA-N	382.935	4.572	0	1	GJAF	
CN1C(=O)CCc2ccc(Sc3cc([C@]4(C)COC(C)(C)O4)cs3)cc21	27309436	HEFRGZXCFVAFAY-FQEVSTJZSA-N	389.542	4.806	0	1	GJAF	
NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1	36382082	NPIALVZPLGKNEF-UHFFFAOYSA-N	389.124	4.506	0	1	GJAF	
CCSc1nc(N)c2c(-c3ccc(OC)cc3)c3c(nc2n1)[C@@H](C)CCC3	96906379	USQOWZKWOPNWII-LBPRGKRZSA-N	380.517	4.834	0	1	GJAF	
c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)[C@H]2CCC[C@H]4CC2)cc1	100802805	XXVQXGKSBMSCHX-IRXDYDNUSA-N	397.482	4.910	0	1	GJAF	
Cc1c2ccc(N(C)c3ccnc(Nc4cccc(Cl)c4)n3)cc2nn1C	103261667	IRVVZUMYOPGENV-UHFFFAOYSA-N	378.867	4.837	0	1	GJAF	
CCC/N=c1\c(NC(=O)c2ccc(C(C)(C)C)cc2)c(O)oc2ccccc12	103537731	AFUYMSVYVJOGQT-CLCOLTQESA-N	378.472	4.999	0	1	GJAF	
COc1ccc2nc(NC(=O)Cc3ccc(-c4ccnc(C)c4)cc3)sc2c1	116943793	VZUYDLBCAYXKGE-UHFFFAOYSA-N	389.480	4.857	0	1	GJAF	
O=C(c1ccc(Oc2ncccc2[C@H]2CCCOC2)cc1)c1nc2ccccc2[nH]1	139845065	FUAUVUZZSTVVMT-KRWDZBQOSA-N	399.450	4.875	0	1	GJAF	
CC(=O)N(c1cccc(C)n1)c1nc(-c2ccc(Br)cc2)cs1	142222551	NESIWWUKCHWEPC-UHFFFAOYSA-N	388.290	4.961	0	1	GJAF	
CC1=C(c2nc(-c3ccc(Cl)cc3)cs2)[C@H](c2cccc(O)c2)NC(=O)N1	145335642	ZMAIXCVQAKGNIT-SFHVURJKSA-N	397.887	4.954	0	1	GJAF	
CSc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)s1	147006554	ARMYNVLQTGPDFO-KRWDZBQOSA-N	395.550	4.528	0	1	GJAF	
C[C@H]1CC[C@H]2[C@@H](CCCCc3ccccc3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32O4	169320778	MPBSXQIDQGNTFQ-HTIXXVKZSA-N	384.516	4.856	0	1	GJAF	
Cc1ncc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)[nH]1	218971529	LGQRJEALSUOBFF-UHFFFAOYSA-N	384.483	4.585	0	1	GJAF	
C[C@H](Oc1ccc(-n2ccnc2)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1	221252691	XIVVXPYPHPFFPR-SFHVURJKSA-N	383.451	4.945	0	1	GJAF	
COc1ccc(Nc2cc(Oc3c(C)cc(C)cc3C)n3ncnc3n2)cc1	299828872	XNXXDZPKLPSLNW-UHFFFAOYSA-N	375.432	4.594	0	1	GJAF	
COc1ccc(CNC(=O)c2ccc(OC(F)F)c(OC3CCCC3)c2)cc1	473146752	DBNDIIUELFNMBG-UHFFFAOYSA-N	391.414	4.548	0	1	GJAF	
CCOc1nn(-c2ncc(Br)cc2C)c(C)c1Cc1ccccc1	474602013	ACMQGIZEAJBFNV-UHFFFAOYSA-N	386.293	4.636	0	1	GJAF	
Cc1c(F)ccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c12	586961851	YJNCQMYVORRROU-QHCPKHFHSA-N	395.297	4.513	0	1	GJAF	
Clc1cc2nc(CCNc3ccc(Br)cc3)[nH]c2nc1Cl	586995740	NMLRBNQPOPDNRV-UHFFFAOYSA-N	386.080	4.682	0	1	GJAF	
Fc1cc2[nH]c(-c3cc(-n4cccc4)ccc3Cl)nc2cc1-n1cccn1	587048842	AZGJHKZNXFQQFN-UHFFFAOYSA-N	377.810	4.999	0	1	GJAF	
COc1cc(OC)c2[nH]c([C@@H](Nc3ccccc3)c3ccccc3F)nc2c1	587150443	PYJIQQADSCYLSD-FQEVSTJZSA-N	377.419	4.921	0	1	GJAF	
O=C(N[C@@H](c1ccccc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1ccccc1	587218718	KUFIQRCISGJCNR-KRWDZBQOSA-N	399.347	4.639	0	1	GJAF	
Cc1nc2nc(-c3ccc(CNCc4ccco4)cc3)[nH]c2cc1Br	587232669	YQLLHLDBNGDSLQ-UHFFFAOYSA-N	397.276	4.579	0	1	GJAF	
C[C@]1(CCCCCC(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587354757	ROSZYOMZRPIAFH-IFMALSPDSA-N	386.419	4.684	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc(Cl)ccc1Cl)([C@H]1CCOC1)O2	587376201	QNRWRWOMQRINDM-FKIZINRSSA-N	392.282	4.781	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccc(Br)cc1)(C1CC1)[C@@H](C2)C3=O	587418433	QFGKNNCNDBGBRJ-JXFKEZNVSA-N	385.257	4.511	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccccc1OCc1ccccc1)[C@@H](C2)C3=O	587443299	NUXUYKYEKWWCTF-NBGIEHNGSA-N	386.447	4.937	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(Cl)ccnc1Br)CC2=O	587457962	FBAZGBDRNHXEPO-CQSZACIVSA-N	396.668	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C)cnc1NC(=O)C(C)(C)C)CC2=O	587469574	JEZGPXONMWOZJH-IBGZPJMESA-N	396.487	4.739	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(Cc3cccnc3)c1C)CC2=O	587470840	MOBVCJVIPGUFDL-HSZRJFAPSA-N	390.483	4.913	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(Br)c1	587540560	PHGAACWPOOVDAM-YLJYHZDGSA-N	397.224	4.858	0	1	GJAF	
Cc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnc1Cl	587551488	FWMARKLSIGJIBG-UWJYYQICSA-N	381.815	4.626	0	1	GJAF	
Cn1ccnc1-c1c(-c2ccccc2)[nH]c2c1c(Br)cc1n[nH]cc12	587623283	PDXPEZQCNFWMGQ-UHFFFAOYSA-N	392.260	4.874	0	1	GJAF	
CCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2ccc([C@@H](C)CC)cc12	587642862	PHSHYSGTCWSNHN-KKSFZXQISA-N	398.547	4.778	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2oc3ccccc3c2N)N1	587747781	SAPZSBINIHTZMZ-GIGQVBGESA-N	389.268	4.714	0	1	GJAF	
CO[C@H](c1ccccc1)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587794977	PSRXYMDDQMXHMR-RQUSPXKASA-N	378.285	4.725	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2csc(-c3ccco3)n2)N1	587852834	NMWIOWJGUZIAEJ-ABKXIKBNSA-N	393.281	4.928	0	1	GJAF	
CCc1nc2c(s1)[C@@]1(CCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587859093	VLLFZSSUBDDTAR-YPMLDQLKSA-N	395.341	4.721	0	1	GJAF	
COc1ccc([C@@H](O)[C@H](C)c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1	587934348	CITRDUCNAGJSHF-NYHFZMIOSA-N	386.451	4.640	0	1	GJAF	
Cc1ccc(C)c(Cc2nc3c(Br)cnc(Br)c3[nH]2)c1	587958715	HVZCXOCFZSMDMF-UHFFFAOYSA-N	395.098	4.691	0	1	GJAF	
COc1ccc2c(c1OC)[C@](C)(c1cnc(-c3ccccc3)s1)N(C)[C@@H](C)C2	962642424	UNWNJKYWZQFWFC-WNSKOXEYSA-N	394.540	4.967	0	1	GJAF	
CCOC(=O)C[C@]1(CC2CCC2)c2ccsc2CCN1Cc1cccnc1	963014136	RAUQJFALDCMDGN-JOCHJYFZSA-N	384.545	4.540	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2[C@H]1CCc2[nH]c3ccc(F)cc3c2C1	963640592	WNUIMYYHDYSCLG-POUGUFFASA-N	394.490	4.705	0	1	GJAF	
COc1cc(C(=O)c2cccc(-c3ccc(C)c(C)c3)n2)cc(OC)c1OC	1857615043	LGDCMXLMVLKOKE-UHFFFAOYSA-N	377.440	4.622	0	1	GJAF	
CC=C1C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@H]12	2356579481	APJJJQRQXHYHMQ-DPCCUFRHSA-N	390.520	4.910	0	1	GJAF	
CC(=CCOC(=O)CC(=O)O)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C	2356632169	GQOFKOGSLKPHLC-AAUAJYIVSA-N	394.552	4.724	0	1	GJAF	
Cc1ccccc1S[C@H]1C(=O)CC(c2ccccc2)(c2ccccc2)OC1=O	13766542	NQEMDEVVROPOFO-QFIPXVFZSA-N	388.488	4.916	0	1	GJAF	
Cc1ccccc1C(=CCOCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C	13801374	CFOPWEONSDFWJG-OAQYLSRUSA-N	393.527	4.548	0	1	GJAF	
COc1c(CC=C(C)C)cc2c(c1OC)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4	14613156	XWPFSIAQJJWHLN-KKSFZXQISA-N	396.439	4.551	0	1	GJAF	biogenic
COc1ccc(-n2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3ccccc32)cc1	26005275	DBJPCGMGGNNEAZ-UHFFFAOYSA-N	387.391	4.733	0	1	GJAF	
Cc1cc(C)c(OC(=O)C(Br)(C(F)(F)F)C(F)(F)F)c(C)c1	68573962	SCLCAFSMYXDDAS-UHFFFAOYSA-N	393.121	4.776	0	1	GJAF	biogenic
COC(=O)c1ccccc1CNc1ccc(NC(=O)Nc2ccccc2)cc1	71295383	SJEBDXMGQSTSRJ-UHFFFAOYSA-N	375.428	4.729	0	1	GJAF	
CC[C@H](C)Nc1nc(Oc2ccc(OC)cc2)nc(N(C)Cc2ccccc2)n1	82067252	RHWNIKILFGMQKD-INIZCTEOSA-N	393.491	4.519	0	1	GJAF	
CNC(=O)[C@@H](CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1)N=O	169724775	GZLCDSKYHTVXEH-HXUWFJFHSA-N	381.476	4.514	0	1	GJAF	
COCc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)ccc1OC	586991427	KHENUELOXDNGKR-UHFFFAOYSA-N	397.430	4.974	0	1	GJAF	
CCCn1cnc2cc(-c3nc4cncc(Cl)c4[nH]3)cc(Br)c21	587004265	QJVBTBGAWRXKQQ-UHFFFAOYSA-N	390.672	4.801	0	1	GJAF	
CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(CCO)cc2[nH]1	587033724	ACMFNWYWSFLIKR-QGZVFWFLSA-N	393.512	4.584	0	1	GJAF	
CN1CCN(c2ccc3nc(/C=C/c4cccc(Cl)c4Cl)[nH]c3c2)CC1	587053438	DAYTUXFBBRSVCL-VMPITWQZSA-N	387.314	4.792	0	1	GJAF	
Cc1cc(Br)cc2nc([C@@H](N)Cc3cccc(C(F)(F)F)c3)[nH]c12	587113040	JCXLRMJZTXKMIL-ZDUSSCGKSA-N	398.226	4.895	0	1	GJAF	
C[C@@]1(c2ccccc2C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348697	DXGXWUMXDSKMKW-OFNKIYASSA-N	392.382	4.504	0	1	GJAF	
CC(=O)Oc1cc(Cl)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(Cl)c1	587374663	IQGGVIHDJVJUME-MRXNPFEDSA-N	380.227	4.516	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](COC(F)(F)F)(c1ccccc1)CC2=O	587464033	GXIUNEWBCSJQLD-LJQANCHMSA-N	380.362	4.742	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccccc1OCCN(CC)CC)CC2=O	587466575	AEWVZMGIZJZXLH-HSZRJFAPSA-N	397.515	4.772	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cnn(-c3ccc(F)cc3)c1C)CC2=O	587471287	KSESAGUYNRQYOS-NRFANRHFSA-N	380.419	4.684	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(-c3cccnc3O)c1)CC2=O	587485692	JTUQYIVFXCPETC-OAQYLSRUSA-N	375.424	4.819	0	1	GJAF	
O=C1C[C@H](c2cn3c(Br)cccc3n2)Oc2c1ccc1c2CCCC1	587497774	MJEWZLFCGARBBW-QGZVFWFLSA-N	397.272	4.682	0	1	GJAF	
COc1ccc(-n2cc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cn2)cc1	587518070	ZVIHWDIHEWYTSS-XMMPIXPASA-N	388.467	4.640	0	1	GJAF	
COc1ccc2c(c1OC)CCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587523574	KHPQGFNVNFSHSB-XMMPIXPASA-N	378.468	4.780	0	1	GJAF	
O=C1C[C@@H](c2ccc(Sc3ncccn3)o2)Oc2c1ccc1c2CCCC1	587534158	XGHXHTMHWXQJNZ-SFHVURJKSA-N	378.453	4.806	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cnccn2)cc1	587589414	VNMDAZJQFUYTLU-ZJSXRUAMSA-N	396.402	4.552	0	1	GJAF	
CCCC[C@H](O)[C@@]1(CCCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587612817	WOSKVULNOUCKLP-MIZPHKNDSA-N	384.472	4.834	0	1	GJAF	
COC(=O)c1c(-c2cncc(Br)c2)[nH]c2c(C)cc(Cl)cc12	587624008	VWLINDUGRWPMGS-UHFFFAOYSA-N	379.641	4.741	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OC(F)F)N1	587720581	TWEQBIHDGLMIQD-ABKXIKBNSA-N	386.211	4.813	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](Cc2ccccc2)(C(F)F)N1	587722778	SVJNGVFYDGCHGV-ADLMAVQZSA-N	384.239	4.826	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cc[nH]c2)N1	587794896	WGCATOZRSJZEHU-RBZFPXEDSA-N	385.280	4.742	0	1	GJAF	
CCOCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587812445	ZHMGPADHRSDNQR-CWTRNNRKSA-N	394.284	4.585	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/N(C)C)(c2cccs2)N1	587848363	NUVSDGSTYZUPSY-ICCOPHDOSA-N	395.341	4.503	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(C2CC2)on1	587865035	SXIPLQBJZJGYSM-UHFFFAOYSA-N	391.349	4.522	0	1	GJAF	
Brc1cnc(Br)c2[nH]c(CC3CCCCCC3)nc12	587960275	HALOKENOYHYWJK-UHFFFAOYSA-N	387.119	4.996	0	1	GJAF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	587962851	KLXOKBREQZVUJI-YUMQZZPRSA-N	375.188	4.502	0	1	GJAF	
C[C@H](c1ccccc1)N1CC[C@]2(C1)NC1(CC1)Cc1ccc(Br)cc12	961326205	RQQHDDBFVXSSJO-OPAMFIHVSA-N	397.360	4.790	0	1	GJAF	
Cc1cc([C@]2(CC(C)(C)C(=O)O)NCCc3ccc(F)c(C)c32)ccc1Cl	962091526	KVGYCUPOJDMRDC-QFIPXVFZSA-N	389.898	4.986	0	1	GJAF	
CCN(C[C@H]1c2ccsc2CCN1Cc1ccco1)C(=O)OC(C)(C)C	962714115	YOSYVTBEXAGNJC-KRWDZBQOSA-N	376.522	4.698	0	1	GJAF	
COc1cccc2c3c(cnc12)CCNC31CCN(C(C)(C)CC(C)(C)C)CC1	963046006	IBMUOHYTIMOZEG-UHFFFAOYSA-N	395.591	4.895	0	1	GJAF	
COc1ccc(-c2cnn(-c3ccc(OC)cc3)c2-c2ccc(O)cc2O)cc1	1857756517	ZJPFPIMYZHSZDH-UHFFFAOYSA-N	388.423	4.635	0	1	GJAF	
COc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)nc(-c3ccccc3)n2)cc1	1857766750	SEYWWCBSTXOJLW-UHFFFAOYSA-N	381.435	4.585	0	1	GJAF	
CCCCCOc1nc2ccc3cc([C@H]4CC[C@](N)(CO)C4)ccc3c2s1	1857771962	VHSQYAWMYOPUNG-HTAPYJJXSA-N	384.545	4.976	0	1	GJAF	
COc1cc(O)c(-c2c(C)cc(O)c3c(OC)cccc23)c2c1[C@H](C)N[C@H](C)C2	13359221	YISKNJMMKQJMSA-KGLIPLIRSA-N	393.483	4.839	0	1	GJAF	biogenic
CO[C@@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN(C(C)C)C(C)C	13529110	HOHGGHARVXUSHI-VWNXMTODSA-N	399.575	4.865	0	1	GJAF	
CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@@]2(C)CCN(C)[C@H]2N3C)cc1	13684315	NKJRRVBTMYRXRB-JTHBVZDNSA-N	379.504	4.790	0	1	GJAF	
COc1ccc(COc2ccc(-c3cc(/C=C4\CN5CC[C@H]4C5)on3)cc2)cc1	26669177	MARULEJWKPYSRB-GUBFPNNNSA-N	388.467	4.648	0	1	GJAF	
COc1ccccc1CCNC(=O)[C@@H](C)c1cccc(Oc2ccccc2)c1	43022067	PQUGGGTWRYDDQV-SFHVURJKSA-N	375.468	4.950	0	1	GJAF	
CCCC[C@H]1CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]12C	72283416	VBCFVHWWFRAKPW-LOONRQLCSA-N	391.577	4.931	0	1	GJAF	
O=c1ncn(Cc2ccccc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12	96923007	VBMNPKPWCQHACT-UHFFFAOYSA-N	397.356	4.651	0	1	GJAF	
NC(=S)n1nc(Nc2nc(-c3ccccc3)cs2)cc1-c1ccccc1	169350082	VSFDGIFJRGVYBF-UHFFFAOYSA-N	377.498	4.509	0	1	GJAF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3ccc([C@H](N)N=O)cc3[nH]2)c1	586882324	NVLPKRKTSJCKQX-JOCHJYFZSA-N	384.439	4.801	0	1	GJAF	
N=c1cc2nc(/C=C\c3ccc(-c4ccc(Br)cc4)o3)[nH]c2c[nH]1	586998387	KPLBXQKOCJTVOQ-VURMDHGXSA-N	381.233	4.563	0	1	GJAF	
Clc1cnn(COc2cccc(-c3nc4cc(Cl)c(Cl)nc4[nH]3)c2)c1	587082957	ZJVOZICGTQOTFN-UHFFFAOYSA-N	394.649	4.818	0	1	GJAF	
CCCc1nc(-c2nc3ncc(Cl)c(Cl)c3[nH]2)nn1-c1ccccc1F	587155278	CXZMKZTVNCQVLV-UHFFFAOYSA-N	391.237	4.604	0	1	GJAF	
COc1cc2nc([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2cc1Cl	587167289	LMHBEBCKJLGVTH-MRXNPFEDSA-N	388.830	4.733	0	1	GJAF	
Cc1c(Br)cnc2[nH]c(-c3cccc(NC(=O)C(C)(C)C)c3)nc12	587242059	OCEFQGXZTGIFKO-UHFFFAOYSA-N	387.281	4.680	0	1	GJAF	
C[C@]1(c2cc(O)ccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337705	VOLQWNFENHCIGV-IFMALSPDSA-N	382.362	4.650	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cnccc1C)(c1cccc(F)c1C)O2	587380644	BGWNZUURTWAMJC-HSZRJFAPSA-N	376.431	4.637	0	1	GJAF	
COc1ccc(-c2nc(C)c([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)s2)cc1	587411186	BLYAGRKELTUMTC-QFIPXVFZSA-N	394.496	4.898	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc4ccccc4c(C=O)c1Cl)[C@@H](C2)C3=O	587421719	WVDPGTGHEXDMHA-AOMKIAJQSA-N	378.811	4.803	0	1	GJAF	
COCc1c(Cc2cccc(F)c2)[nH]c2c1c(Br)cc1n[nH]cc12	587622205	DVCPABGFFGZBCU-UHFFFAOYSA-N	388.240	4.683	0	1	GJAF	
CCN(CC)c1ccc(-c2nn(CC3CCCC3)c(=O)c3ccccc23)c(O)c1	587665170	NQQCFQMKHJKIEW-UHFFFAOYSA-N	391.515	4.806	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(Cl)c(N)c2)N1	587692081	JOFBAXIZCSSUJP-XLFHBGCDSA-N	383.692	4.622	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncccc2C(F)(F)F)N1	587714619	WEMCGLKJQNBNQJ-VXJOIVPMSA-N	389.190	4.626	0	1	GJAF	
COc1ccc(F)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587714938	GOPZWKPSFLOHSI-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
Cc1ccc2c(c1)OCCC[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587836184	SMHFGWUKWISLNB-ZUOKHONESA-N	390.296	4.847	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(F)c(F)c1	587864787	LHUOAAWQOGRQLT-UHFFFAOYSA-N	396.315	4.934	0	1	GJAF	
COc1ccc([C@H](O)[C@@H](C)c2nc3cc(Br)c(C)c(C)c3[nH]2)cc1	587938754	ZOYKQYKNBIJZOC-KZULUSFZSA-N	389.293	4.788	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1ccc(Oc3cccnc3)cc1)N(C)[C@@H](C)C2	962564791	HLXSNJORRXRWHL-UPCLLVRISA-N	390.483	4.857	0	1	GJAF	
CCN(C)C(=O)Oc1cccc([C@]2(C)c3c(F)cccc3C[C@H]3CCCN32)c1	963107627	SAVHIBWVAUDDDI-WZONZLPQSA-N	382.479	4.560	0	1	GJAF	
COc1c(F)cc(F)cc1-c1cccc([C@@H](CC(=O)O)c2nccs2)c1	1772642788	SVVSLJKFDWXBFW-OAHLLOKOSA-N	375.396	4.704	0	1	GJAF	
CC=C1C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@H]12	2356579489	APJJJQRQXHYHMQ-VFJHFFKOSA-N	390.520	4.910	0	1	GJAF	
CNCCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1	13524786	OWYGQVSICSFRKG-UHFFFAOYSA-N	390.321	4.839	0	1	GJAF	
Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccccc2)cc1	13673583	LIEYHNMAMBIXPW-UHFFFAOYSA-N	375.457	4.893	0	1	GJAF	
O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(-c3cncnc3)c2)c(Cl)c1	14969271	CMUXOLOARGWVNN-UHFFFAOYSA-N	391.210	4.575	0	1	GJAF	
c1cncc(C2=NC[C@@H](c3cccc(OCc4ccc5ccccc5n4)c3)O2)c1	26184125	LSTXFUDLBZIVBJ-QHCPKHFHSA-N	381.435	4.727	0	1	GJAF	
COc1ccc(OC)c(C(=O)c2sc3nc(-c4cccs4)ccc3c2N)c1	27080909	USLVBOIKVHBCNW-UHFFFAOYSA-N	396.493	4.855	0	1	GJAF	
C[C@](CO)(CCCCOCCC[C@@](C)(CO)c1ccccc1)c1ccccc1	28459709	SGKZCVICEDUAGP-RPBOFIJWSA-N	384.560	4.854	0	1	GJAF	
Clc1ccccc1Cn1nnc2c(NC3CCC3)nc(-c3ccccc3)nc21	28642889	UARCTPWQDLKZQB-UHFFFAOYSA-N	390.878	4.554	0	1	GJAF	
O=C(NCc1c(Cl)cccc1Oc1ccccc1)c1snnc1C1CC1	28956849	ICSUIXWQISYZEW-UHFFFAOYSA-N	385.876	4.791	0	1	GJAF	
O=C(Cc1csc2ccc(Cl)cc12)N1CCCC[C@H]1CN1CCCCC1	29043355	KNVKOTLDJLYIQK-SFHVURJKSA-N	390.980	4.964	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C/C=C\CC[C@@H](C)C(=O)O	29469473	QAAUOYVROGXPRO-XJYUOAFGSA-N	398.543	4.948	0	1	GJAF	
COc1cc(O)ccc1-c1oc2cc(OC)c(CC=C(C)C)c(O)c2c1C=O	45299885	SQWIGJZIQFBGQM-UHFFFAOYSA-N	382.412	4.849	0	1	GJAF	biogenic
COc1cc(OC)cc(Oc2cc(N[C@H](C)CCc3ccccc3)ncn2)c1	82067626	AHLBUCUXQNQPQA-MRXNPFEDSA-N	379.460	4.719	0	1	GJAF	
CC[C@@H](C)NC(=O)c1cnc(N(C)CC)nc1-c1ccc(-c2ccccc2)cc1	82159722	PRBLEZHVFANOAZ-QGZVFWFLSA-N	388.515	4.795	0	1	GJAF	
CCc1cnc(-c2cnc(NC[C@@H]3CCCO3)nc2-c2ccccc2F)s1	82175573	FTUDJLNPIQRHTM-ZDUSSCGKSA-N	384.480	4.560	0	1	GJAF	
CCc1ccc(-c2ccc(CCCCP(=O)(O)O)nc2-c2ccncc2)cc1	96174497	KSSHETZVUDICAK-UHFFFAOYSA-N	396.427	4.873	0	1	GJAF	
Cc1cc(C)n2nc(SCc3nc(-c4ccc(Cl)cc4)cn3C)nc2c1	113425461	LJHQXLGKVXATLU-UHFFFAOYSA-N	383.908	4.692	0	1	GJAF	
O=C1c2ccccc2[C@@]2(c3ccc(Cl)cc3)N(Cc3ccc(F)cc3)CCN12	115655893	QQKYURINTAHTSK-QHCPKHFHSA-N	392.861	4.652	0	1	GJAF	
O=C1Cc2ccccc2N1C1CCN([C@@H]2CC[C@@H]3CCCc4cccc2c43)CC1	143575528	SZKWDIATUVLAAW-YADARESESA-N	386.539	4.995	0	1	GJAF	in-vitro
C[C@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O	169291208	VGRCPALIWBYEPM-ILJAZZLMSA-N	384.516	4.702	0	1	GJAF	in-vitro
CC1(C)CC(=O)[C@@H]2C(=Nc3nc4c(c(N)c3[C@@H]2c2ccc(F)cc2)CCCC4)C1	169720977	XPKDUOSYAVSWLD-UXHICEINSA-N	391.490	4.905	0	1	GJAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(-c2cncnc2)c1	205954552	FETCECILZWLSRN-UHFFFAOYSA-N	393.752	4.948	0	1	GJAF	
NC/C=C\CN(Cc1nccc2c1[nH]c1ccccc12)[C@H]1CCCc2cccnc21	208475307	YRJFBDDDCYHYKF-XXGSHBOYSA-N	397.526	4.506	0	1	GJAF	
CC(C)Oc1cc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2cc1Br	586900793	DNYNVNQNEMKHKH-CXAGYDPISA-N	387.277	4.682	0	1	GJAF	
Cc1cc2[nH]c([C@H](c3ccc(Br)cc3)N3CCCC3)nc2c(C)n1	586986331	WHJXQEMAXSUGNE-SFHVURJKSA-N	385.309	4.522	0	1	GJAF	
Clc1cc(Cl)cc(-c2cncc(-c3nc4nc(Cl)c[nH]c-4n3)c2)c1	587067487	CPLZHJJZPFOIMS-UHFFFAOYSA-N	376.634	4.994	0	1	GJAF	
Cc1c(-c2nc3cc(Cl)c(Cl)nc3[nH]2)nnn1Cc1ccc(Cl)cc1	587074751	XGSNBTKUGFREOK-UHFFFAOYSA-N	393.665	4.533	0	1	GJAF	
COc1cc2c(cc1I)Cc1c-2nc2cccc3c2c1CC3	587212292	FSCUBFYWJFYYLC-UHFFFAOYSA-N	399.231	4.518	0	1	GJAF	
N[C@@H](Cc1nc2cc(Br)cc(F)c2[nH]1)c1cccc2ccccc12	587259613	XPHIWRMFTDOGSG-INIZCTEOSA-N	384.252	4.860	0	1	GJAF	
CCN(CC)[C@@H]1CCCC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587339814	SWKIYPJDVRTIOV-GPXNEJASSA-N	397.490	4.913	0	1	GJAF	
O=C(O)CC[C@@H]1CCCC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587354219	PWALXVDQVSQAMS-VSUDMRMVSA-N	398.430	4.684	0	1	GJAF	
C[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2O1	587361184	XWXCXAFOGICSSR-QQFWFLOESA-N	390.410	4.957	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccccc1CCC(F)(F)F)[C@@H](C2)C3=O	587421617	QHSOXHVCNJNFBD-OXJNMPFZSA-N	376.374	4.853	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccc(N)cc1)(c1cc4ccccc4o1)[C@@H](C2)C3=O	587433797	WQASOOVYNWNNJD-UQBPGWFLSA-N	397.430	4.715	0	1	GJAF	
O=C1CC2(CCC(C(=O)O)(c3ccccc3)CC2)Oc2c1ccc1c2CCCC1	587528875	FSGHBTWQAWBLNR-UHFFFAOYSA-N	390.479	4.866	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCc1c(F)ccc(Cl)c12	587567951	GCZXSUULDFVMMY-UGKGYDQZSA-N	396.801	4.988	0	1	GJAF	
COc1cccc2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)nc12	587588037	RKMFBPYHECYAPW-HYBUGGRVSA-N	399.402	4.652	0	1	GJAF	
CC(C)Cc1ncc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1	587616199	ZBPQXBXKOWCNGW-NQIIRXRSSA-N	381.453	4.750	0	1	GJAF	
CCOC(=O)c1c(C2CN(C(=O)OC(C)(C)C)C2)[nH]c2c(C)cc(Cl)cc12	587627007	LPOFGMSTXUILNG-UHFFFAOYSA-N	392.883	4.641	0	1	GJAF	
CC(C)n1nc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C1CC1	587767382	YSMVLJIKIQTIOZ-WYRIXSBYSA-N	392.316	4.867	0	1	GJAF	
COc1c(C)cccc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587809576	UJCGJBYZJRVUTN-BUXKBTBVSA-N	378.285	4.703	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccc(Br)c(F)c2[nH]1	587932721	YZSSUEKETDEZDK-VOJFVSQTSA-N	375.241	4.918	0	1	GJAF	
Oc1cc(Cc2ccccc2)c(O)n1CC1CCN(Cc2ccc(F)cc2)CC1	587947005	QDUAFIMWKHFHOJ-UHFFFAOYSA-N	394.490	4.541	0	1	GJAF	
CCCOc1cc2[nH]c(C(=O)CCc3ccccc3)nc2cc1Br	587953492	LFAFXAQFBUCWKS-UHFFFAOYSA-N	387.277	4.930	0	1	GJAF	
COc1ccc2c(c1)[C@@H](c1ccc(NC(=O)OC(C)(C)C)nc1)N(C(C)C)CC2	962086955	DXJAVKHJYAKHMC-OAQYLSRUSA-N	397.519	4.793	0	1	GJAF	
Cc1cccc([C@@]2(CCc3ccc(F)cc3)NCCc3c(C(=O)O)cccc32)c1	963124347	PMKSOHFNKZVBGZ-RUZDIDTESA-N	389.470	4.854	0	1	GJAF	
CCCOc1cc2c(cc1OC)CCN1Cc3[nH]c4ccc(OC)cc4c3C[C@H]21	1772608083	GVCJJVSREOMICJ-JOCHJYFZSA-N	392.499	4.629	0	1	GJAF	
CCN1[C@@H](C)Cc2c(sc(NC(C)=O)c2-c2nc3cnccc3s2)[C@H]1C	1857583898	QDKJFSUDOMZIPK-WDEREUQCSA-N	386.546	4.706	0	1	GJAF	
FC(F)(F)Oc1cccc(-c2nc3ccnc(NCc4ccccn4)c3[nH]2)c1	1857595022	CVZGERTZQQFVFN-UHFFFAOYSA-N	385.349	4.531	0	1	GJAF	
CC[C@H](c1ccc2ncccc2c1F)n1cnc2ncc(-c3ccncc3)nc21	1857618380	VAYZMUITPXMFHU-LJQANCHMSA-N	384.418	4.575	0	1	GJAF	
FC(F)(F)c1ccccc1CN=c1[nH]c(-c2ccc3c(c2)OCO3)cs1	1857645302	DABJPRSGDHNOKB-UHFFFAOYSA-N	378.375	4.592	0	1	GJAF	
CCO[C@]1(C)C[C@@]23C[C@H]1C=C[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3O	2356579616	GQHCSJOBZKAURE-GHLDWZHFSA-N	390.564	4.504	0	1	GJAF	
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Oc1ccc(F)cc1	1859650	ICCNOQYTKIJGEE-UHFFFAOYSA-N	380.297	4.757	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NCc1ccccc1N	4080487	XCTLIDIDBOFEOE-PMACEKPBSA-N	385.533	4.661	0	1	GJAF	
O=S(=O)(c1ccc2ccccc2c1)N1CCC2(C=Cc3ccccc32)CC1	13728235	UATSKMRSHVFSOE-UHFFFAOYSA-N	375.493	4.589	0	1	GJAF	
OC[C@@H]1O[C@@H](c2ccc3c(c2)OCO3)C=C[C@@H]1Oc1ccc(C2CCCC2)cc1	13783039	KNTJBFBRXBXFAK-SFLYRZDNSA-N	394.467	4.509	0	1	GJAF	
CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	14824937	TVFBRUKGDMJDMC-NFVUTFILSA-N	387.520	4.613	0	1	GJAF	
O=C(N[C@H]1CCCN2c3ccc(Cl)cc3Oc3ccccc3[C@H]12)C(F)(F)F	29037490	AHHXFENSECPMBT-SUMWQHHRSA-N	396.796	4.834	0	1	GJAF	
C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(Br)nnc21	39247018	VUCWPORAJVYUHK-JTQLQIEISA-N	387.668	4.595	0	1	GJAF	
O=S(=O)(Cc1ccc(Cl)cc1)Cc1nnc(-c2ccccc2Cl)s1	40408551	HYGOLWSIHHBWPI-UHFFFAOYSA-N	399.324	4.627	0	1	GJAF	
Cc1cccc(-c2nc(NC3CCCC3)ncc2C(=O)N2C[C@H](C)C[C@@H](C)C2)c1	82146112	FKDRISPOBLPOCD-QZTJIDSGSA-N	392.547	4.925	0	1	GJAF	
O=C(O)C[C@@H](C/C=C/c1cccc(F)c1)NC(=O)c1ccc2ccccc2c1	96273554	SDMLCWUEKMMZCU-KOXUSJRISA-N	377.415	4.656	0	1	GJAF	
O=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CC/C=C/Cc4ccc(O)cc4)[C@H]4C=C[C@@H]1[C@@H]2[C@@H]34	169332706	RXMUISGAZDNEGX-CFJGZLRLSA-N	376.496	4.842	0	1	GJAF	
C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)CN1CCCC1	299851646	HSWSEIGHZHNNHT-XIYCRCSWSA-N	387.608	4.671	0	1	GJAF	
Clc1ccc(Br)cc1-c1nc2ccc(Br)nc2[nH]1	586979898	FUKSILIUAUFFMB-UHFFFAOYSA-N	387.462	4.803	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c2c1	587076335	QIFXLRAMRHKDES-UHFFFAOYSA-N	399.841	4.695	0	1	GJAF	
Clc1cnn(COc2cccc(-c3nc4c(Cl)c(Cl)cnc4[nH]3)c2)c1	587081782	GACGDFHHCDHWAB-UHFFFAOYSA-N	394.649	4.818	0	1	GJAF	
COc1cc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)nn1-c1ccccc1F	587155367	FRERABDYWOJTDF-UHFFFAOYSA-N	377.206	4.870	0	1	GJAF	
COC(=O)c1cccc2nc(-c3cc(F)cc(-c4cccc(OC)c4)c3)[nH]c12	587160140	IVGCKHNMAZSHTH-UHFFFAOYSA-N	376.387	4.831	0	1	GJAF	
O=C(CCc1nc2cccc(OCc3ccccc3)c2[nH]1)Nc1cccc(F)c1	587162086	HHJVXLVHQVSJIX-UHFFFAOYSA-N	389.430	4.852	0	1	GJAF	
O=c1c(-c2nc3cnc4ccccc4c3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12	587173008	PTRBGYNZPVEHJY-UHFFFAOYSA-N	388.377	4.706	0	1	GJAF	
Nc1c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cnc2c(F)cccc12	587176807	SKWWGUHOLSODNT-UHFFFAOYSA-N	397.282	4.549	0	1	GJAF	
CC(C)C[C@H](CN(C)C)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332342	DKVDNPXLDWVXPR-UWSIMGETSA-N	399.506	4.873	0	1	GJAF	
Cc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(N)c1	587340746	WPVWTCVHPQZHOF-GMAHTHKFSA-N	377.415	4.696	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)ccc1OCc1cccnc1)O2	587378030	LZBOIUBULVRMCR-OAQYLSRUSA-N	394.858	4.911	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccc(NC(=O)OC(C)(C)C)c1)[C@@H](C2)C3=O	587427468	DAJASPHOZJPTKF-OXJNMPFZSA-N	381.428	4.531	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccncc1)(c1ccc(F)cc1)CC2=O	587465552	FTBRDMLIYHORES-HSZRJFAPSA-N	377.415	4.788	0	1	GJAF	
O=C1C[C@H](c2cn(-c3ccc(F)cc3Cl)nn2)Oc2c1ccc1c2CCCC1	587505897	QSJHUZUAMZJENN-HXUWFJFHSA-N	397.837	4.645	0	1	GJAF	
CCc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587809248	RZFUURZHFZRCMD-WYRIXSBYSA-N	378.285	4.783	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(c2)CCCO3)N1	587834248	KNAFJQGGSMPXHV-NSPYISDASA-N	376.269	4.537	0	1	GJAF	
O=C(Cc1nc(-c2ccccc2)cs1)n1nc2cc1Oc1ccc(F)cc1-2	587876439	OHBNTMJLORQXOW-UHFFFAOYSA-N	377.400	4.801	0	1	GJAF	
COc1ccc2c(c1)C[C@@H](c1nc3c(Br)cnc(Cl)c3[nH]1)CC2	587936299	BQHYMERYXQGDTL-JTQLQIEISA-N	392.684	4.655	0	1	GJAF	
CC1(C)CN[C@H](c2cccc(OCc3ccccc3)c2)c2cc3c(cc21)OCO3	963391277	RRJKUOTXBRQALC-XMMPIXPASA-N	387.479	4.965	0	1	GJAF	
COc1cccc(/C=C/C(=O)Nc2ccc(CN(C)Cc3ccccc3)cc2)c1	1772633763	YJCCUEYVQUDUMO-DTQAZKPQSA-N	386.495	4.979	0	1	GJAF	
C[C@]1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccccc1	1772642661	DWSIEQFRDKUDIW-SXAZAVRTSA-N	385.463	4.816	0	1	GJAF	
CC(=O)c1c(Nc2ccc(Br)cc2)nc2c(F)cc(F)cc2c1O	1857545823	RKHUVLVQRCKUSI-UHFFFAOYSA-N	393.187	4.927	0	1	GJAF	
Cc1c(Cl)cc(NC(=O)C2CCCCCC2)c(=O)n1Cc1ccc(F)cc1	1857603291	GKZAAFKZIMBFSS-UHFFFAOYSA-N	390.886	4.906	0	1	GJAF	
O[C@]12CCCC[C@@H]1[C@H](c1ccc3c(c1)OCO3)N(CC=Cc1ccccc1)CC2	2356741486	RDZKUDPALZMKLW-ZODMCCGTSA-N	391.511	4.797	0	1	GJAF	
Cc1ccc(Nc2nc(-c3c(C)n(C)n(-c4ccccc4)c3=O)c(C)s2)cc1	984806	ZADLTOCCQXNADQ-UHFFFAOYSA-N	390.512	4.968	0	3	GJAF	
CCC(CC)C(=O)N(C)c1c(C)nc2c(OCc3cccc(OC)c3)cccn12	61898297	JIXCLHDQWSJINF-UHFFFAOYSA-N	395.503	4.629	0	3	GJAF	
CC(=O)N[C@H](c1ccc(F)c(F)c1)c1nc(-c2cnc3ccccc3c2)cs1	61904367	TWSCQIQRTZGWPA-HXUWFJFHSA-N	395.434	4.862	0	3	GJAF	
COc1ccccc1NC(=O)c1sc2ncnc(N3CCCC[C@@H]3C)c2c1C	2924149	TUBXFVZQMPXKBV-ZDUSSCGKSA-N	396.516	4.639	0	1	GJAF	
Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCNCc1ccccc1	13560588	BCYMQGVDLSCJEZ-UHFFFAOYSA-O	399.562	4.519	0	1	GJAF	
COc1ccc(CCCCNCCOc2cc(F)cc3c2O[C@H](C)CC3)cc1	13780377	CCRODVWJKKAJHU-QGZVFWFLSA-N	387.495	4.539	0	1	GJAF	
CCCCCC[C@@H](Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1)C(=O)O	13864245	LTNGSIABFWCSEX-HXUWFJFHSA-N	396.439	4.968	0	1	GJAF	
O=C(NCc1ccccc1)Nc1c(-c2cccc(F)c2)[nH]c2ccccc2c1=O	49050732	ZWBMPDGEDSDQRC-UHFFFAOYSA-N	387.414	4.656	0	1	GJAF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCn4c(=O)ccc(=O)n4[C@@H]3CC[C@@]21C	72177549	OSKWPXWEGHYFGQ-UKMCQSRUSA-N	384.564	4.780	0	1	GJAF	
Fc1cc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2cc1F	586984072	CAYIAHIRUYSPSK-QGZVFWFLSA-N	392.247	4.789	0	1	GJAF	
Fc1cc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2cc1F	586999054	TVGZTXRVJKEKEY-UPHRSURJSA-N	379.160	4.503	0	1	GJAF	
Fc1cnc(Br)c2[nH]c(-c3ncsc3-c3ccccc3)nc12	587028650	YMHXLZLGXIXCKS-UHFFFAOYSA-N	375.226	4.650	0	1	GJAF	
CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cc(F)c(F)cc4[nH]3)c2C1	587032431	VEDMGNALNRBZIN-UHFFFAOYSA-N	391.443	4.863	0	1	GJAF	
COc1cccc(-c2cc(F)cc(-c3nc4cc5c(cc4[nH]3)OCCO5)c2)c1	587160154	JGWYFVXBBZIJKJ-UHFFFAOYSA-N	376.387	4.816	0	1	GJAF	
N=c1cc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c2ccccc2[nH]1	587254371	SCVOYHYPBWVRPR-UHFFFAOYSA-N	378.741	4.743	0	1	GJAF	
CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(Cl)c1OCC	587419545	FCFLCTPKLXIAPB-JLTOFOAXSA-N	388.847	4.635	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccc(-c4cccc(C(=O)O)c4)c1)[C@@H](C2)C3=O	587448268	BWCJZVAOFBMFIG-WMZHIEFXSA-N	386.403	4.549	0	1	GJAF	
CC[C@@]1(c2ccc(Br)s2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587453573	XJRLFMWUIGPMBK-PIGZYNQJSA-N	379.275	4.572	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cnn(-c3ccc(F)cc3)c1C)CC2=O	587471682	MERKLVSNNVIAGR-QHCPKHFHSA-N	394.446	4.859	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccccc1OC1CCOCC1)CC2=O	587486385	KQTUNDOCKXUCLM-JOCHJYFZSA-N	382.456	4.609	0	1	GJAF	
COc1cc(C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1OC	587527148	VLKDQGJXZWEPIO-XMMPIXPASA-N	396.483	4.558	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)c(O)c(Cl)c1	587554887	FNAWSJOGXKWGLZ-OXQOHEQNSA-N	386.762	4.593	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2c(F)cccc2[nH]1	587571896	SENHWKQMVONGFK-SIKLNZKXSA-N	375.355	4.716	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587601636	UKOZMJBDCOZJTF-XUZZJYLKSA-N	388.419	4.594	0	1	GJAF	
CS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)cc3)c(COc3ccccc3)c2c1	587649851	LWMRQJPJUJZQJU-UHFFFAOYSA-N	395.455	4.957	0	1	GJAF	
CC[C@@]1(C(F)(F)C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21	587709036	HKHUXGYHIAVTAA-JMCQJSRRSA-N	390.165	4.925	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c(F)ccc(F)c2F)N1	587720050	QYLWTKFDWIUVPI-RBHXEPJQSA-N	388.202	4.803	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3ccc(F)cc3C2)N1	587734888	SFMAMZSPICPPME-WYRIXSBYSA-N	378.260	4.646	0	1	GJAF	
CCC1(CC)[C@H](OC)[C@H](C)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587812976	SSGLMLUSFZNBRC-SYXFDHTFSA-N	384.333	4.789	0	1	GJAF	
CC[C@]1(C2CCC(OC)CC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587813683	WNDRVYJOKFZNBV-IURNQPMQSA-N	384.333	4.933	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@H]3c1ccc(-c2ccc(O)cc2)s1	963061648	XLMZZPNJYDFUQN-QHCPKHFHSA-N	388.492	4.913	0	1	GJAF	
C[C@H](C(=O)O)n1cc([C@@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)c2ccccc21	963112467	SWROFAYGRSJJDL-HGDBAGAISA-N	392.474	4.710	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1C1CCN(C)CC1	1857773263	AYXXXUMDCAWCPB-UHFFFAOYSA-N	395.591	4.686	0	1	GJAF	
COC(=O)[C@@]12CCCC(C)(C)[C@H]1CCc1cc(C(C)C)c(OC(C)=O)c(O)c12	2356466050	QHQJOIGZOQLWMO-HXOBKFHXSA-N	388.504	4.624	0	1	GJAF	
O=C1CN(C(=O)c2ccccc2)[C@@H](c2ccc(F)cc2)c2cc(Cl)ccc2N1	2724536	FPLQPHWQSWKQCL-NRFANRHFSA-N	394.833	4.663	0	1	GJAF	
Oc1nc(-c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)[nH]3)cc2)no1	4617903	DVSUMKGRJWSZJG-UHFFFAOYSA-N	399.385	4.700	0	1	GJAF	
O=C(O)[C@@H]1CCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1	13729536	BMYRULZQEMQUJT-MRXNPFEDSA-N	394.298	4.506	0	1	GJAF	
Cc1nc2c(C(=O)Nc3c(Cl)cccc3Cl)cccn2c1Br	13778316	GHXXOTKBLXZXDK-UHFFFAOYSA-N	399.075	4.964	0	1	GJAF	
CC(=O)Nc1cccc(N(CC2CCCC2)C(=O)Nc2ncc(Cl)s2)c1	28120145	KGMSOAMFBQEPEK-UHFFFAOYSA-N	392.912	4.984	0	1	GJAF	
COc1cc([C@H]2Cc3ccccc3-c3nc(N)c4ccccc4c32)cc(OC)c1O	28476962	WGTALUQOPHWZRG-LJQANCHMSA-N	398.462	4.895	0	1	GJAF	
NC(=O)C1CCN(c2nc(-c3cccc4sc5ccccc5c34)cs2)CC1	36380786	KHCKHEQXRGVGNS-UHFFFAOYSA-N	393.537	4.880	0	1	GJAF	
C[C@@H](CNC(=O)c1ccc2cc[nH]c2c1)c1cccc(C(=O)c2ccccc2)c1	53312402	PHONNECJQGHUDG-KRWDZBQOSA-N	382.463	4.932	0	1	GJAF	
Nc1nc2c(OCCc3ccccc3)cccc2c2cn(-c3ccccc3)nc12	72176669	KEENBCJODAWYLO-UHFFFAOYSA-N	380.451	4.777	0	1	GJAF	
O=C(O)c1cc(-c2ccccc2)c2c(-c3cccnc3)nn(-c3ccccc3)c2n1	73225073	MTAWZBRIERFNOJ-UHFFFAOYSA-N	392.418	4.848	0	1	GJAF	
COCCNc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2ccccc2)n1	82163340	DRIAVKZSGDVISE-UHFFFAOYSA-N	388.496	4.992	0	1	GJAF	
CC(C)OC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(Cl)c(Cl)c1	100912788	YAFWAMJYNVYDSO-SLLZRDSSSA-N	380.315	4.811	0	1	GJAF	
FC(F)(F)c1cccc2nc(-c3cnn4cccc(Br)c34)[nH]c12	587006425	JPHXDMBOJCKJAM-UHFFFAOYSA-N	381.155	4.659	0	1	GJAF	
Clc1ccc(-c2nnc(CCc3nc4c(Cl)c(Cl)cnc4[nH]3)o2)cc1	587074984	AJFZSLDXNIKXQZ-UHFFFAOYSA-N	394.649	4.753	0	1	GJAF	
CC(C)COc1cc2nc([C@@H](C)n3cc(Cl)cn3)[nH]c2cc1Br	587079979	QABPCCYBHFOJOS-SNVBAGLBSA-N	397.704	4.819	0	1	GJAF	
Cc1cc2[nH]c(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)nc2c(C)n1	587138970	YGRFJUBMELOVQI-UHFFFAOYSA-N	379.366	4.885	0	1	GJAF	
Nc1c(-c2nc3cc(Br)cc(Cl)c3[nH]2)cnc2c(F)cccc12	587176493	NDJRVSVHKOCJBR-UHFFFAOYSA-N	391.631	4.915	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)CC[C@H](n2cnnc2)C3)c1	587362750	MNSJFGHXFFZTFR-INIZCTEOSA-N	396.450	4.978	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1sc(-c3ccc(O)cc3)nc1C)O2	587413921	RCVUHLDHMQWALH-NRFANRHFSA-N	380.469	4.595	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(O)c(Br)c1)CC2=O	587456586	RQGXUSCRUQSWOO-KRWDZBQOSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(C)nn(-c3ccc(C)cc3)c1O)CC2=O	587474697	GTMJZWNSQDSIBQ-HXUWFJFHSA-N	392.455	4.559	0	1	GJAF	
CC[C@@]1(c2cc(F)c(O)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587553310	AHQWSXOPCYSGAR-AVRDEDQJSA-N	398.361	4.643	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CSCCc1ccccc12	587617227	JIIKCUCESFJYDK-NZQKXSOJSA-N	390.460	4.539	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(F)c1	587724391	HPJLJKLFHDCGON-YPMLDQLKSA-N	382.248	4.750	0	1	GJAF	
CCCCOc1ccc(C(=O)n2nc(-c3cccc(F)c3)cc2OCC)cc1	587870388	GSEJCEAGTAMWKL-UHFFFAOYSA-N	382.435	4.955	0	1	GJAF	
COc1ccc([C@H](O)[C@@H](C)c2nc3cc(Br)cc(Cl)c3[nH]2)cc1	587938322	UXZDKDOUTRRALD-JDNHERCYSA-N	395.684	4.825	0	1	GJAF	
C[C@]1(CCSc2ccc(F)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962732284	YYRQKSXZFIMNJZ-PKOBYXMFSA-N	397.437	4.869	0	1	GJAF	
O=C(O)c1cccc2c1[C@@]1(c3ccccc3-2)c2c(F)cccc2C[C@H]2CCCN21	963099439	HERVXVSETWWRBG-PUAOIOHZSA-N	385.438	4.817	0	1	GJAF	
Cc1ccc(C(=O)C[C@]2(CCCO)NCCc3c(Cl)cc(Cl)cc32)cc1	963126226	VPYRDTZVPOEDPT-NRFANRHFSA-N	392.326	4.688	0	1	GJAF	
O=C(NC1CCN(Cc2cccc(F)c2)CC1)c1ccc(Cl)cc1Cl	1772575772	XLDARIDHSKXNLT-UHFFFAOYSA-N	381.278	4.527	0	1	GJAF	
CSc1ccc(/C=C/c2nc3ccc(Cl)cc3c(=NCCN(C)C)[nH]2)cc1	1857551338	QBPZRWJZBORVNU-IZZDOVSWSA-N	398.963	4.571	0	1	GJAF	
COc1c(C)n(OC)c2c(c1=O)[C@H](CCCCCc1ccccc1)CC[C@H]2OC	2356335914	HBUDYOSKHDWTOS-WOJBJXKFSA-N	399.531	4.592	0	1	GJAF	
O=C1CN(C(=O)c2ccccc2)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1	2456606	OFMNKAGJQBBBLA-NRFANRHFSA-N	376.843	4.524	0	3	GJAF	
COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2C(F)(F)F)cc1	36388784	KMFPVBSMAQQSJF-UHFFFAOYSA-N	380.318	4.505	0	3	GJAF	
CC(C)(C)c1noc(-c2ccoc2)c1C(=O)NCCc1c[nH]c2ccccc12	775771	PRDKNJKNLNLQFC-UHFFFAOYSA-N	377.444	4.686	0	1	GJAF	
CCN(CC)C(=O)OC1=C(c2cccc(C)c2)Oc2cccnc2-n2cccc21	13491320	QKWMMSJSFWASJB-UHFFFAOYSA-N	389.455	4.877	0	1	GJAF	
Cc1sc2nc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)n2c1C	27559886	RMMFNLCTUOLYOS-UHFFFAOYSA-N	382.510	4.750	0	1	GJAF	
COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)cc(Cl)c1O	28881878	YKPUQQOGWAJGLV-UHFFFAOYSA-N	392.952	4.516	0	1	GJAF	
COc1cc(OC)c([C@H]2CC(c3ccc(-c4ccccc4)cc3)=NN2)c(OC)c1	29128911	KKPSXMIMAYDQRF-OAQYLSRUSA-N	388.467	4.818	0	1	GJAF	
CCN(CC)C(=O)c1c(NCC(C)C)c2ccccc2n2c(C(C)C)nnc12	40402093	YXMNDAWETUOVFG-UHFFFAOYSA-N	381.524	4.556	0	1	GJAF	
COc1ccc([C@H]2CC(c3cc4ccccc4o3)=NN2C(=O)c2ccncc2)cc1	64516797	MHSOMORPRBGQRC-OAQYLSRUSA-N	397.434	4.828	0	1	GJAF	
CC(C)=CCN1C(=O)[C@@]2(OCCC=C[C@@H]2C)c2c(Br)cccc21	66136345	GVCCEGZEHHOPNX-LIRRHRJNSA-N	376.294	4.570	0	1	GJAF	
OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@H](C1)N2CCc1c[nH]c2ccccc12	101229745	NXGXYFWRVCUKFN-WOJBJXKFSA-N	380.919	4.878	0	1	GJAF	
COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccc(C(C)(C)C)cc2)s1	103186082	LZJDIJKQLJONIT-UHFFFAOYSA-N	397.500	4.772	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4OC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)N1CCCCC1	203679016	MMQYSDZPMAITHF-ZOGIJGBBSA-N	387.564	4.563	0	1	GJAF	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3c(Cl)c(Br)cnc3[nH]2)cc1	586890469	PRWJUZXYMBFACZ-YMTOWFKASA-N	380.673	4.519	0	1	GJAF	
COc1ccc(C=O)c2cc(-c3nc4cc(Br)c(C)cc4[nH]3)oc12	586903810	OHOATKIMNQDOBJ-UHFFFAOYSA-N	385.217	4.868	0	1	GJAF	
CCO[C@H](C)c1nc(C)c(-c2nc3cc(Br)cc(F)c3[nH]2)s1	587013874	CWYKYRRAMSYUFD-MRVPVSSYSA-N	384.274	4.994	0	1	GJAF	
Cc1cc(Cl)ccc1OCCCc1nc2cc(-n3cccn3)c(F)cc2[nH]1	587066764	RHFUZECONRIBGX-UHFFFAOYSA-N	384.842	4.861	0	1	GJAF	
Oc1ccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2c1	587120319	YAULRHJBLCMWJT-UHFFFAOYSA-N	395.344	4.664	0	1	GJAF	
O=C(COc1ccccc1-c1nc2cc(F)c(F)cc2[nH]1)Nc1ccccc1F	587153944	FVCAIMLCNOHCKR-UHFFFAOYSA-N	397.356	4.665	0	1	GJAF	
CC(C)[C@H](c1nc2ccc(Br)c(O)c2[nH]1)N(C)C(=O)OC(C)(C)C	587198274	WKBYIWDFMTUQNQ-CYBMUJFWSA-N	398.301	4.595	0	1	GJAF	
COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Cl)c1OC(C)C	587374808	JTLSHIGQHZMPMJ-KRWDZBQOSA-N	375.852	4.733	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(C)cc1-c1cnn(C)c1)CC2=O	587475810	MUENXNXUOSQZFP-QFIPXVFZSA-N	376.456	4.760	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(C)cc1-c1ccnn1C)CC2=O	587476038	OENUVYUMCZTPAS-JOCHJYFZSA-N	376.456	4.760	0	1	GJAF	
CN1CCC([C@]2(c3ccccc3F)CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587504942	OVCULOODZCULQZ-VWLOTQADSA-N	393.502	4.907	0	1	GJAF	
O=C1CC2(CCN(CCc3ccccc3)CC2)Oc2c1ccc1c2CCCC1	587514213	MOAVCQMAKGNSNR-UHFFFAOYSA-N	375.512	4.608	0	1	GJAF	
C[C@@]1(c2sc(=N)[nH]c2-c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587534016	AGEOIAOATTZNEJ-QHCPKHFHSA-N	390.508	4.982	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12Cc1ccc(Cl)cc1C2	587555299	ZQFVEOKRRAQVSQ-UGKGYDQZSA-N	378.811	4.545	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]([C@@H](C)O)(C2(C)CCCCC2)N1	587827778	QVDINFMJPWOFEQ-VLXJIEOASA-N	384.333	4.669	0	1	GJAF	
Cc1cc(C(=O)O)cc(C)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587828068	RFWZFOXIJYXQBD-ZMZPIMSZSA-N	392.268	4.527	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nccnc1C(C)C	587865989	RVPXWOKPQMJCHN-UHFFFAOYSA-N	376.382	4.870	0	1	GJAF	
COc1cccc([C@@]2(CCCC(=O)O)NCCc3c(Cl)cc(Cl)cc32)c1	963103555	FTYIDQPSYQHKSD-HXUWFJFHSA-N	394.298	4.646	0	1	GJAF	
COc1ccc(N2C(=O)COc3ccc(-c4cnc5ccccc5c4)cc32)cc1	1857609064	CELFRCHPJSSCQD-UHFFFAOYSA-N	382.419	4.968	0	1	GJAF	
Cc1ccccc1NC(=O)[C@H](NCCc1ccc(N(C)C)cc1)c1ccccc1	1857644115	TTWXGUWWYDSREY-XMMPIXPASA-N	387.527	4.573	0	1	GJAF	
O=C1CN(Cc2ccoc2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1	1911571265	CKWPOZQBRSTISK-FQEVSTJZSA-N	397.272	4.586	0	1	GJAF	
CC(=O)CCCCCCCCCC[C@@H]1CC[C@H](OC(C)=O)[C@@H](C)N1C(C)=O	2356437819	JAYRNCQYYDADOS-QIJUGHKUSA-N	381.557	4.808	0	1	GJAF	
C[C@H]1[C@@H]2C[C@H]([C@H](OC(=O)Nc3ccccc3C(F)(F)F)C2)[C@H]2CCCCN12	203468506	NIUNFKTXOWUYON-IZOOLLGQSA-N	382.426	4.905	0	3	GJAF	
Cc1cc(-c2[nH]c(-c3ccc([S@@](C)=O)cc3)nc2-c2cccc(F)c2)ccn1	27307931	JXPKOFIOTMIADL-NDEPHWFRSA-N	391.471	4.991	0	1	GJAF	
CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1cccc(-c2ccc(F)cc2)c1	28467697	DYVOWAQXTWDQNF-JRFVFWCSSA-N	375.443	4.541	0	1	GJAF	
COP(=O)(OC)[C@H](OC(=O)COc1ccc(Cl)cc1)c1cccs1	35259310	HSWULVFVABULLK-HNNXBMFYSA-N	390.781	4.508	0	1	GJAF	
CCCCCOc1c(OC)cc2c3c1-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4	40395351	GEBXHLAHPLHQEX-SFHVURJKSA-N	395.499	4.745	0	1	GJAF	
Cc1ccc(C(=CCCN2CC[C@H]3[C@@H](C2)[C@@H]3C(=O)O)c2ccc(C)s2)s1	66264083	BDQIVTXBTQPEAM-XAUMDUMWSA-N	387.570	4.901	0	1	GJAF	
c1coc(-c2nc(NC[C@H]3CCCO3)ncc2-c2nc3ccccc3s2)c1	82165675	MKKIGNYPJNAOSA-CYBMUJFWSA-N	378.457	4.604	0	1	GJAF	
CCc1cnc(-c2cnc(NC[C@H]3CCCO3)nc2-c2cccc(C)c2)s1	82173202	RGODZPJOJVRIEF-MRXNPFEDSA-N	380.517	4.729	0	1	GJAF	
CC[C@H](C)NC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC	95588993	HCULCUJLAIRGMI-DIZYRYSHSA-N	395.499	4.811	0	1	GJAF	
COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2cccc(F)c2)cc1	101038467	KKOXQJPACFVBPZ-ALIGDPDYSA-N	377.459	4.532	0	1	GJAF	
Cc1nc(-c2ccccc2)c(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)o1	103290148	QHYIWNSQQPJBSJ-UHFFFAOYSA-N	395.890	4.702	0	1	GJAF	
C/C=C1\C([C@]2(C)CCCC(C)(C)C2)=CC[C@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]12	140202921	APJJJQRQXHYHMQ-NTKYHDIFSA-N	390.520	4.910	0	1	GJAF	
C[C@@H](NCCCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	141872259	NRWXOVQKADBHNU-OKLGQZCBSA-N	390.656	4.723	0	1	GJAF	
COc1ccc(CN2CCN([C@@H](Cc3ccccc3)c3ccccc3)CC2)cc1	169329899	SAICJXARJTUPCR-SANMLTNESA-N	386.539	4.797	0	1	GJAF	
O=C(c1cccc(Cl)c1Cl)N1CCc2c(ncnc2-c2ccccc2)C1	219382972	VCJKLMCWHVGINW-UHFFFAOYSA-N	384.266	4.649	0	1	GJAF	
COc1ccc(C2=Cc3c(cc4c(c3OC)C=CC(C)(C)O4)OC2)c(OC)c1	238752386	SQKAAAOBPBXUHN-UHFFFAOYSA-N	380.440	4.830	0	1	GJAF	
C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](COC(=O)c1ccccc1)[C@@H]2Cc1c3[nH]c2ccccc12	238752486	JSGJDMJZVSOTQZ-DSJQBHNLSA-N	398.506	4.889	0	1	GJAF	
CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc3ccoc3cc1O)O2	238774778	QYEOYUIEGPQFLJ-IBGZPJMESA-N	380.396	4.765	0	1	GJAF	
O=C(Nc1cc(Cl)c(O)cc1O)C1(c2ccc(Br)cc2)CCC1	473112229	BMBKTCYCRMHOMG-UHFFFAOYSA-N	396.668	4.574	0	1	GJAF	
Cn1cc(-c2ncc(-c3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)s2)cn1	587021675	NNRQLXIDNDTHTL-UHFFFAOYSA-N	399.785	4.639	0	1	GJAF	
Cc1c(-c2nc3c4c(ccc3[nH]2)CCCC4)sc2c1C(=O)N1CCC=C1N2	587028980	DMCDEQJSWZHCLI-UHFFFAOYSA-N	376.485	4.591	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc([C@H](C)c3ccccc3C(F)(F)F)[nH]c2c1	587099098	XLQAPSXGLCZKGH-LLVKDONJSA-N	382.407	4.527	0	1	GJAF	
FC(F)(F)Oc1cccc(CSCc2nc3cc4c(cc3[nH]2)OCO4)c1	587122490	NHEFQKUZXHUTQT-UHFFFAOYSA-N	382.363	4.624	0	1	GJAF	
COc1ccc(C)cc1NCCCc1nc2cc(Br)cc(C)c2[nH]1	587228338	ONKZFPDZCCAQDC-UHFFFAOYSA-N	388.309	4.996	0	1	GJAF	
CNc1cccc(-c2cccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c2)c1	587233327	MXYMRBDSAOKJGM-UHFFFAOYSA-N	397.526	4.690	0	1	GJAF	
Cc1c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cnn1C(C)C	587341258	JCRIWHNMQUHALN-JTHBVZDNSA-N	394.446	4.891	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1nc(Br)ccc1F)CC2=O	587469196	XOQZKYQOZGWYRV-GOSISDBHSA-N	394.240	4.522	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(Cc2ccccc2)CC[C@@H]1C	587474311	GFCRXUNGOOHOFS-XDHUDOTRSA-N	379.500	4.591	0	1	GJAF	
Cc1cnc(NC(=O)C(C)(C)C)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587513140	QCIBZPJBZKAUMR-HXUWFJFHSA-N	392.499	4.960	0	1	GJAF	
C[C@]1(c2ccc(OCCF)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587558905	YDTOEAKROIFPCM-NZQKXSOJSA-N	394.398	4.618	0	1	GJAF	
C[C@H](COCc1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587594352	GVRSASKNMQYTSP-QVJSAIJNSA-N	390.435	4.575	0	1	GJAF	
CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587597533	QWOZBPKWVPSISJ-NZQKXSOJSA-N	376.408	4.802	0	1	GJAF	
COc1cccc2c1[C@]1(CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587600104	LAVFMUGZUBNPGU-URXFXBBRSA-N	388.419	4.594	0	1	GJAF	
CCc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O	587608630	MCCWVPLEYUPVOQ-REWPJTCUSA-N	376.408	4.537	0	1	GJAF	
C[C@]1(c2cc3cccc(O)c3o2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587616171	IYWXBSRPHXEEQD-WMZHIEFXSA-N	388.375	4.721	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C)c3cc(F)ccc23)N1	587734889	SJPUFVYPEDNJCD-APBUJDDRSA-N	391.259	4.843	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(-c3ccccc3)[nH]2)N1	587794905	WGUITFHUXNMWQU-BBATYDOGSA-N	386.268	4.602	0	1	GJAF	
Cc1cc(C)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1CO	587827038	MWLYDNOPFQJQHS-ODXCJYRJSA-N	392.312	4.629	0	1	GJAF	
Nc1cccc(Br)c1-n1c(O)cc(-c2cccc(Cl)c2)c1O	587935654	PBLQHYZCKYBTBW-UHFFFAOYSA-N	379.641	4.554	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c2c1	587950039	ORYLELMAFZBCDY-UHFFFAOYSA-N	392.480	4.740	0	1	GJAF	
CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cccc(OC(F)(F)F)c4[nH]1)(C3)C2	587950386	LBHDWYIKODVHFO-NFAYLAGKSA-N	394.393	4.615	0	1	GJAF	
CC1(C)OC(=O)C[C@@H]1CC[C@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1	962711885	QCQUXDGXBGDCMP-PONJGIIJSA-N	391.552	4.526	0	1	GJAF	
CC[C@@H](Cc1cccc(-c2cc(Cc3ccccc3)ccc2C(N)=O)c1)C(=O)O	1857588213	HLCGBFRRLYVVBG-FQEVSTJZSA-N	387.479	4.697	0	1	GJAF	
COc1c(-c2coc3cc4c(c(OC)c3c2=O)C=CC(C)(C)O4)ccc(O)c1C	2356791488	IPTXYJBYNDLDBK-UHFFFAOYSA-N	394.423	4.675	0	1	GJAF	
COc1ccccc1[C@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@@H]1CO	13813442	RNRNFIGZSBZQLY-IFMALSPDSA-N	392.886	4.718	0	3	GJAF	aggregator
C[C@H]1C[C@@H](C)CN([C@H](C(=O)NC2CCCCC2)c2ccnc3ccccc23)C1	72139373	IKYYEXASTCICNS-IXFSTUDKSA-N	379.548	4.703	0	3	GJAF	
O=C(O)C[C@H](Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1	3981444	IAMUMIBDQILHMZ-NRFANRHFSA-N	390.483	4.764	0	1	GJAF	
Cc1cc(-c2ccccc2)nc(N2C(=O)CS[C@H]2c2c(F)cccc2F)n1	28647341	CWQZTHKGSPMMPI-IBGZPJMESA-N	383.423	4.509	0	1	GJAF	
Cc1c(C)n(CCOc2ccc(/C=C3\SC(=O)NC3=O)cc2)c2ccccc12	29344348	LRTLFCHNROCCNC-MOSHPQCFSA-N	392.480	4.661	0	1	GJAF	
COc1ccc(-c2cc3nc(-c4ccccc4)ccc3c(NCCCN)n2)cc1	40403537	DYLGUOXCGZZUSG-UHFFFAOYSA-N	384.483	4.733	0	1	GJAF	
Cc1cc(C)c(-n2nnnc2SCc2ccc(C(F)(F)F)cc2)c(C)c1	40763349	IOANEDYRCREJNS-UHFFFAOYSA-N	378.423	4.899	0	1	GJAF	
OCc1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccc3F)n2)cc1	43011153	TZJMIDZUAYPGOW-UHFFFAOYSA-N	388.398	4.566	0	1	GJAF	
CCN(c1c(Cl)cc(OC)cc1Cl)c1nccn([C@H](C)C2CC2)c1=O	43074760	ACZGTUUOYXZHMJ-LLVKDONJSA-N	382.291	4.688	0	1	GJAF	
FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)nc(C2CC2)c1	43207045	BRFMQRSCKIRUOE-UHFFFAOYSA-N	390.449	4.816	0	1	GJAF	
COc1cc(OC)c2c(c1Cl)CC(=O)CCCC/C=C/C[C@@H](C)OC2=O	70462966	AOEJIUXBZKJWKW-VUDGCMKMSA-N	380.868	4.534	0	1	GJAF	
O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C[C@H]1Cc1ccccc1)Nc1ccccc1	72101751	XXIAYZNJGJLRGN-VWNXMTODSA-N	398.506	4.533	0	1	GJAF	
CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3F)nc2c1	84689114	WJKJOKNERLASNI-UHFFFAOYSA-N	380.444	4.830	0	1	GJAF	
O=C(NCc1ccccc1)C1=NC=C(C2=C(c3cccc(Cl)c3)CN=N2)C1	89469245	AHCNPUNVLRVCAC-UHFFFAOYSA-N	376.847	4.562	0	1	GJAF	
C[C@@H]1CCCCN1c1cc2nc(-c3ccccc3)nn(-c3ccccc3)c-2cc1=O	95574697	ZTVXLBNVCCLBOX-GOSISDBHSA-N	396.494	4.778	0	1	GJAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ccc3ccccc3c2)n1	142167477	JOXRWHHBDGWBEK-DNVCBOLYSA-N	376.460	4.784	0	1	GJAF	
O=C1/C(=C/c2cccc(OCc3cccc(Cl)c3)c2)N=C2SCCCCN12	169322715	DFGYYJBCGOVQHP-UYRXBGFRSA-N	398.915	4.985	0	1	GJAF	
CC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)[C@@H]1CCc2ccccc2O1	197895910	BQHVJVIMPBBNIX-FBLLAGFSSA-N	375.512	4.521	0	1	GJAF	
FC(F)(F)Oc1cccc2nc(-c3cnn4cccc(Br)c34)[nH]c12	587006420	JLYRUBLTBJICKX-UHFFFAOYSA-N	397.154	4.539	0	1	GJAF	
C[C@H](c1nc2cc3cn[nH]c3cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587129615	YRYIXZZRUGPIEU-RXMQYKEDSA-N	386.740	4.774	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cnn(-c3cc(C)ccc3C)c1C)O2	587393138	ZADROHWRIFICRF-QHCPKHFHSA-N	375.472	4.569	0	1	GJAF	
COC(=O)c1ccc(-c2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1	587400591	RLLLIEUWVFLMSQ-JOCHJYFZSA-N	387.435	4.737	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C(C)=O)(c1ccc(C(F)(F)F)cc1)CC2=O	587464524	RYYPZNGBKFOLDX-HXUWFJFHSA-N	392.373	4.813	0	1	GJAF	
C[C@@H]1C[C@@H]1c1ncc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1	587611684	JDPWYXBBRORUNW-POLMBAAHSA-N	379.437	4.675	0	1	GJAF	
COc1cc(F)ccc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587728419	SBCPIQHSPRZNQE-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cc(F)ccc3C2)N1	587730563	JKPYCUZHNNJUCM-JEOXALJRSA-N	378.260	4.646	0	1	GJAF	
COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)cc1	587784205	FLYZHFFBSKGMHF-RYUDHWBXSA-N	378.325	4.664	0	1	GJAF	
CCOc1c(OC)cccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587802785	UXUNVVOITQIAHU-BBATYDOGSA-N	394.284	4.619	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C	587808886	RCKSUNJOIBGZIV-BLVKFPJESA-N	378.285	4.837	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@H]2[C@@H]2CCOC2)N1	587836427	UPBVXCDGTDWYLA-PITQQHRWSA-N	382.317	4.544	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)CNc1ccc(F)c(Cl)c1	587871161	PBVAJYOKUCRKQX-UHFFFAOYSA-N	391.805	4.633	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCCO5)cc2)cc1OC	587929574	XEINAIQKAIXTAP-UHFFFAOYSA-N	388.423	4.685	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2c(Cl)c(Br)cnc2[nH]1	587930689	PBUOZCRMTAULDR-BTDLBPIBSA-N	392.684	4.828	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@]2(CC(C)=O)c1ccc(C(F)(F)F)cc1	963268944	BOYWGMMEWFPZAN-LJQANCHMSA-N	397.824	4.736	0	1	GJAF	
CCN(CC)C(=O)c1cccc(-c2csc([C@@](C)(O)c3cccc(F)c3)n2)c1	61928541	UZQLWVMQJIDAJP-QFIPXVFZSA-N	398.503	4.687	0	3	GJAF	
CN(C)C(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12	769195	OPDSJVDKICADAE-CTNGQTDRSA-N	378.859	4.673	0	1	GJAF	
CCn1nc(C)c(CN2Cc3ccccc3O[C@H](c3ccccc3OC)C2)c1C	12029568	KSESKDGYYBSFFF-DEOSSOPVSA-N	391.515	4.664	0	1	GJAF	
Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)n1	14880341	GRCVMKFODRTDAY-SFHVURJKSA-N	393.437	4.750	0	1	GJAF	
Cc1oc(-c2cccc(F)c2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O	28951947	FRGLCFAIHKWDMD-INIZCTEOSA-N	395.430	4.915	0	1	GJAF	
COc1ccc(C[C@H](c2ccccc2)N2CCN(C3CCCCC3)CC2)cc1	39233839	JNPGYEYFROXAKK-RUZDIDTESA-N	378.560	4.929	0	1	GJAF	
COc1cc(CN2c3ccc(OC(C)=O)cc3C(C)=CC2(C)C)cc(OC)c1	45245147	NSXKVWPGLQOTQO-UHFFFAOYSA-N	381.472	4.831	0	1	GJAF	
CC(C)c1ccc(C(=O)C[C@H](C(=O)Nc2ccccc2)N2CCCCC2)cc1	45355432	KVEZBEAKKFKUTJ-JOCHJYFZSA-N	378.516	4.876	0	1	GJAF	
Cc1cc(C)nc(NC(=S)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)c1	95567198	NCMHCOVNNYANCI-UHFFFAOYSA-N	395.359	4.524	0	1	GJAF	
O[C@@H](C[C@@H]1CCCCN1)c1cc(C(F)(F)F)nc2cc(C(F)(F)F)ccc12	169333970	UFQVGCIAYUSANP-NHYWBVRUSA-N	392.343	4.838	0	1	GJAF	
Cc1cc(Br)cc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12	587042378	SUXTXFQYUINDTI-CVEARBPZSA-N	388.334	4.580	0	1	GJAF	
N=c1[nH]cc2nc(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)nc-2[nH]1	587072983	BGUAWEFSQFGHQN-FOWTUZBSSA-N	375.863	4.544	0	1	GJAF	
O=C1Cc2c(nc3cccc4c3c2-c2ccccc2C4=O)-c2cc(F)ccc2N1	587104598	SDFIEBCEEPFORZ-UHFFFAOYSA-N	380.378	4.747	0	1	GJAF	
O=C(/C=C/c1nc2cc(Cl)cc(Br)c2[nH]1)Nc1ccccc1	587244667	RBCNWZKXKVRZMR-VOTSOKGWSA-N	376.641	4.631	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@@H]3CN(Cc4ccccc4)C[C@H]31)O2	587402080	XDQFIGRRZNUNRS-ZJCBTPCYSA-N	390.527	4.603	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(-c3cccc(C(=O)O)c3)cc1)O2	587406013	CNFQQRNOLCIXNY-DEOSSOPVSA-N	387.435	4.823	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)([C@@H](OC)c1ccccc1)[C@@H](C2)C3=O	587439096	JGMRNOBFHWZOAK-OPXMRZJTSA-N	386.447	4.726	0	1	GJAF	
COc1ccc(Oc2cccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)cc1	587442198	KJMVYFWPTZGTID-HYBUGGRVSA-N	388.419	4.985	0	1	GJAF	
O=C1C[C@@H](c2ccnc(Br)c2F)Oc2c1ccc1c2CCCC1	587505838	QFKNKDIWZGSPAF-HNNXBMFYSA-N	376.225	4.569	0	1	GJAF	
Cc1nc2ccccc2nc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587584816	BALNDYUDRGVOGJ-GBXCKJPGSA-N	398.418	4.521	0	1	GJAF	
CC(C)COC1=C[C@@]2(CCC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587597259	QKIJDYRBEMRLLQ-NFBKMPQASA-N	380.440	4.833	0	1	GJAF	
CSc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O	587613015	METBNZFVCUUFTB-NQIIRXRSSA-N	380.421	4.523	0	1	GJAF	
CCC[C@]1(c2ccc(N)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587746394	MUYCJHNXNXAFER-CWTRNNRKSA-N	377.301	4.748	0	1	GJAF	
CCCC[C@@]1(c2ccccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587768079	CKUCTLOXZNZBDE-DJJJIMSYSA-N	377.301	4.951	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3cncnc3)c2)N1	587776938	FEJLQYXUAZBEFL-YUNKPMOVSA-N	398.279	4.669	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3scnc3c2)N1	587858603	RWFWCXCOHOPROX-XYZCENFISA-N	377.282	4.822	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3ccncc3s2)N1	587859034	VDOMLVPEYNDSAM-XLFHBGCDSA-N	377.282	4.822	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nnc(Cl)c(C)c1C	587862006	ZGAXODFKMQMCQX-UHFFFAOYSA-N	382.773	4.627	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1CCCCc1ccccn1	587862945	MJPDLBWAIHDPBL-UHFFFAOYSA-N	375.394	4.995	0	1	GJAF	
CC[C@@]1(Cc2nc3ccc(Br)c(O)c3[nH]2)CC(=O)c2ccccc2C1	587959472	FDWHPBHURNTHAB-FQEVSTJZSA-N	399.288	4.799	0	1	GJAF	
COc1ccc(C(C)C)cc1-c1cc(F)cc([C@@H](CC(=O)O)c2nnc(C)o2)c1	1772613983	PLRPHMKTNAMQCE-LJQANCHMSA-N	398.434	4.923	0	1	GJAF	
COc1ccc(CCCCO[C@H](Cn2ccnc2)c2ccc(OC)cc2)cc1	1772631200	MHAGRLZWSZQJKK-HSZRJFAPSA-N	380.488	4.681	0	1	GJAF	
COc1cc(OC)c(-c2cn3ccc(C4CCC(=O)CC4)cc3n2)cc1Cl	1857596425	BMDNNOKODQDGPM-UHFFFAOYSA-N	384.863	4.899	0	1	GJAF	
CCn1c(C)nc2c(oc3nc(-c4cccs4)cc(C(F)(F)F)c32)c1=O	1857637502	XDXYSEBTWWLBHD-UHFFFAOYSA-N	379.363	4.613	0	1	GJAF	
COc1cccc(NC(=O)[C@@]2(C)CCN2Cc2ccc(-c3ccccc3)o2)c1	61926025	IVSILTYOJCUURY-HSZRJFAPSA-N	376.456	4.558	0	3	GJAF	
Cn1c(-c2ccc([S@@](C)=O)cc2)nc(-c2ccc(F)cc2)c1-c1ccncc1	3815779	LFPRICXNGTVKHB-NDEPHWFRSA-N	391.471	4.693	0	1	GJAF	
CS(=O)(=O)c1ccc(-c2cc3c(cc2CC2CCCCCC2)OCO3)cc1	13530409	ZWQGSIFIMLRYHE-UHFFFAOYSA-N	386.513	4.999	0	1	GJAF	
COc1c(C(C)=O)c(O)c(OCc2ccc(Br)cc2)c2occc12	13682363	JVIQXYQBYHGBQA-UHFFFAOYSA-N	391.217	4.691	0	1	GJAF	
Nc1sc2c(c1C(=O)c1ccccc1)CCN(Cc1cccc(Cl)c1)C2	13800370	YWMOFZRVCWQCBN-UHFFFAOYSA-N	382.916	4.773	0	1	GJAF	
CCOC(=O)c1ccc(-c2nn(Cc3ccccc3OC)c3ccccc23)cc1	29062825	ZTWFXPWXPFZCMV-UHFFFAOYSA-N	386.451	4.937	0	1	GJAF	
COc1cc(-c2ccc(/C=C3\SC(=S)N=C3O)o2)c(Cl)cc1C(=O)O	40953418	UPAVDNVTYZGAEL-PQMHYQBVSA-N	395.845	4.636	0	1	GJAF	
O=C(O)c1ccc(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	64446588	WETSKVFLBSVMQA-UHFFFAOYSA-N	392.251	4.779	0	1	GJAF	
CC[C@@H](C)Cn1c(-c2cccc(O)c2)nc2c(NCc3ccccc3)ncnc21	82178273	FECMBGLCYPYSAJ-MRXNPFEDSA-N	387.487	4.857	0	1	GJAF	
CCCCCNc1ncnc2c1nc(C(CC)CC)n2CCc1ccccn1	82186899	JMVDZUQHQNCDBQ-UHFFFAOYSA-N	380.540	4.970	0	1	GJAF	
CCOC(=O)c1sc2ccccc2c1Nc1cc(OC)c(OC)c(OC)c1	95586376	LVWZJAKJZYVFRG-UHFFFAOYSA-N	387.457	4.847	0	1	GJAF	
CCC/C=C/CO[C@@]1(c2ccc(Cl)cc2)SC=C(C)n2c1noc2=O	96914322	KYTNCWKDJZRCNR-QWNKOJSDSA-N	378.881	4.629	0	1	GJAF	
NC(=O)Cc1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1	143058194	NMFIXJHTVUNNJI-UHFFFAOYSA-N	377.875	4.662	0	1	GJAF	
CN(CC[C@@H](c1cc2ccccc2s1)N1CCOCC1)Cc1ccccc1	148945067	PIBFRRUEZPEANJ-NRFANRHFSA-N	380.557	4.797	0	1	GJAF	
CCc1ccc(-c2nc3cc(C(=O)OC)cc(Cl)c3[nH]2)cc1Br	586977730	QXKHMQJYWQLYSV-UHFFFAOYSA-N	393.668	4.995	0	1	GJAF	
Cc1cc(C)c2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc2c1	587018428	AJKRDYJBXZQWNR-UHFFFAOYSA-N	377.469	4.665	0	1	GJAF	
Cc1cc2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)[nH]c2c(C)n1	587091419	KBDNJLPKHIMWBM-UHFFFAOYSA-N	390.287	4.597	0	1	GJAF	
CC1(C)[C@H]2CC[C@]1(C)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C2=O	587348789	FDONRSRJAVGNCP-PZVOEZMOSA-N	394.442	4.654	0	1	GJAF	
COc1cccc(-c2nc3ccccn3c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587393534	IOCLRJFLZSVRNX-HXUWFJFHSA-N	399.450	4.607	0	1	GJAF	
C[C@@]1(c2cc(Cl)ccc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587549631	SDHXUJFWLCFNDQ-NQIIRXRSSA-N	381.815	4.505	0	1	GJAF	
C[C@]1(c2c(F)ccc(F)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587556914	KZRAPZRQNKXHIO-DYESRHJHSA-N	386.325	4.687	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)c(O)cc2F)N1	587715079	GYBPMHQAYNKRNJ-HYORBCNSSA-N	388.639	4.710	0	1	GJAF	
CCOc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587802779	UVSATVFXDOUCQS-NSPYISDASA-N	394.284	4.619	0	1	GJAF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](CCc2cccc(F)c2)(C2CCCC2)N1	962918636	JAOPIFCITJWZPX-GMAHTHKFSA-N	385.454	4.582	0	1	GJAF	
COc1ccc2nc([C@H]3c4ccsc4CCN3Cc3cccnc3)sc2c1	963000688	WMRQWGBMXFRBGB-HXUWFJFHSA-N	393.537	4.909	0	1	GJAF	
COc1cc(-c2ocnc2-c2cc(OC)c(OC)c(OC)c2)ccc1SC	1857746594	DZGPTPSLKDCYQE-UHFFFAOYSA-N	387.457	4.765	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@@]1(C=C[C@@H](C(C)C)CC1)CC2	2356394901	ISOXTOAHKFZQEL-IQMFZBJNSA-N	386.488	4.825	0	1	GJAF	
COc1cccc([C@H](NC(C)=O)c2nc(-c3cc4ccccc4o3)cs2)c1	61904697	WEJOTWKOGCNDPM-FQEVSTJZSA-N	378.453	4.790	0	3	GJAF	
CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCCOC	4214623	RFWRPJMJELWTMU-RBUKOAKNSA-N	398.906	4.646	0	1	GJAF	
CCC[C@@H](CO)Nc1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12	13553447	YDGGOGPZPVJWNE-ZDUSSCGKSA-N	393.318	4.823	0	1	GJAF	
CN(C)C(=O)c1cc(O[C@H]2CCCCO2)ccc1OCc1ccccc1Cl	28703642	YCKVVAJJFHNEJD-FQEVSTJZSA-N	389.879	4.526	0	1	GJAF	
CCC[C@H]1CC(=O)C[C@@]23CCN(CC4CCC4)[C@@H](Cc4ccc(OC)cc42)[C@H]13	29471285	ACFWIFQYLDETOO-KMAVCZJNSA-N	381.560	4.759	0	1	GJAF	
Cc1ccc(C(=O)Nc2nccs2)cc1-c1ccc(C(=O)NCC2CC2)cc1	40916515	HIOYZPRTZOZNTQ-UHFFFAOYSA-N	391.496	4.511	0	1	GJAF	
CCCc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CCCC4	45321214	PIXRCFDPNUFHTJ-UHFFFAOYSA-N	398.919	4.580	0	1	GJAF	
COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)(C)C)cc3)c2=O)cc1	66148524	ZBGYDEFUZMXMMM-UHFFFAOYSA-N	384.863	4.984	0	1	GJAF	
O=C(c1ccc(F)c(F)c1)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)no1	71341823	FDIFXWBNXTYNJI-QGZVFWFLSA-N	387.361	4.521	0	1	GJAF	
COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C[C@@H]3CCCCN3C2)cc1	85953475	GZQPRQAGPHGFNW-IBGZPJMESA-N	379.500	4.881	0	1	GJAF	biogenic
COC(=O)c1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)o1	96167724	NBUZACNYUGOVPW-UHFFFAOYSA-N	388.427	4.740	0	1	GJAF	
O=C(C[C@H]1COCC[C@@H]1N1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1	96170669	UMSDUSQMZWPTHG-KXBFYZLASA-N	381.438	4.657	0	1	GJAF	
Oc1ccccc1-c1cc(-c2cc(Br)c(Br)[nH]2)on1	96909832	SGKDAGYWEBMQKW-UHFFFAOYSA-N	384.027	4.567	0	1	GJAF	
Nc1nc(-c2ccc(F)cc2)cc(-c2ccc(OCc3ccccc3)cc2O)n1	98084332	GSONTHSQXPTUGX-UHFFFAOYSA-N	387.414	4.817	0	1	GJAF	
COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C1CC1	113497255	WFWYPLJPWQFIDB-QHCPKHFHSA-N	382.479	4.762	0	1	GJAF	
C[C@H](C(=O)Nc1ccc([C@H]2CCNC2)cc1)c1cccc(C(=O)c2ccccc2)c1	117732054	PBSXTPCUNUKMLO-MBSDFSHPSA-N	398.506	4.737	0	1	GJAF	
Cc1nc2ccc(C(=O)Nc3cnccc3NC(=O)OC(C)(C)C)cc2s1	169304120	MUEOLEFEDZUSGK-UHFFFAOYSA-N	384.461	4.599	0	1	GJAF	
C[C@@H]1[C@@H](NC(=O)[C@@H]2c3ccccc3C(=O)N2[C@@H](C)c2ccccc2)CCC[C@H]1C	248104177	OQFFUTPWFNRZLV-WVTUAEQESA-N	390.527	4.886	0	1	GJAF	
Cc1ccc(NC(=O)CSCCc2nc3cc4ccccc4cc3[nH]2)cc1	586970685	NVYUECMAXJZOEW-UHFFFAOYSA-N	375.497	4.939	0	1	GJAF	
Cc1nc(Br)sc1-c1nc2cc(F)cc(Br)c2[nH]1	587011290	MZCPWHSQNXBPGY-UHFFFAOYSA-N	391.063	4.659	0	1	GJAF	
CSc1ccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2c1	587018969	DGEUUYZZHQGNKR-UHFFFAOYSA-N	395.513	4.976	0	1	GJAF	
Cc1cc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c2cc1Cl	587019081	FXDGELZGSFZZAF-UHFFFAOYSA-N	398.875	4.530	0	1	GJAF	
FC(F)(F)c1ccccc1Cc1nc2c(Br)cnc(Cl)c2[nH]1	587098263	PLXHEVDKPMDZGW-UHFFFAOYSA-N	390.590	4.983	0	1	GJAF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3cc(Br)cnc3[nH]2)c1	587242695	ZOHFZHQTBQEQAP-UHFFFAOYSA-N	387.281	4.762	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3ccc(Cl)nc32)[C@@H]1c1ccc(F)cc1	587331386	QDTGLQLBXBACNM-KNQAVFIVSA-N	395.817	4.780	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCNc3c(F)cccc32)[C@@H]1c1ccc(F)cc1	587331599	IACHPQRLBJKTGP-NFBKMPQASA-N	393.389	4.740	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccccc1NC(=O)OC(C)(C)C)[C@@H](C2)C3=O	587433655	STUHVXLTUXAVQP-HJPURHCSSA-N	395.455	4.705	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(Cl)cc1)(c1ccn(C)n1)CC2=O	587460162	GHLIOXYJKDQPOZ-QFIPXVFZSA-N	396.874	4.641	0	1	GJAF	
CCOc1cc(F)ccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587727847	PNEHDRUJBCMVNN-YPMLDQLKSA-N	382.248	4.750	0	1	GJAF	
COc1cccc(OCc2ccc(-c3nc4c(C(=O)O)cc(F)cc4[nH]3)cc2)c1	587780944	MYZFTRHKXNZFKC-UHFFFAOYSA-N	392.386	4.655	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](C)Oc2ccccc2)N1	587795627	RSDASAOVXJSONL-VPZZIHKRSA-N	378.285	4.805	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(c2)CC(C)(C)O3)N1	587829342	BUERPFXJZVTJAC-NSPYISDASA-N	390.296	4.925	0	1	GJAF	
CC[C@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2cc(Br)c(F)cc21	587836487	VXCNRTODBPFLHZ-NSPYISDASA-N	392.268	4.505	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CC)(c2cc3ccc(O)cc3oc2=O)N1	962950601	RWDQFMAUNTWPSV-OYLFLEFRSA-N	388.467	4.558	0	1	GJAF	
CCCOc1ccc([C@H]2c3ccsc3CCN2Cc2cccnc2)cc1CO	962992571	HJVRXOBHJJHPDZ-QHCPKHFHSA-N	394.540	4.572	0	1	GJAF	
CCOC(=O)c1[nH]c2ccc(C)cc2c1[C@@H]1c2ccc(F)cc2C[C@H]2CCCN12	963095999	FELGZAOGHMCTBL-HXOBKFHXSA-N	392.474	4.902	0	1	GJAF	
Clc1ccc(-c2nc3sccn3c2CNC2Cc3ccccc3C2)cc1	1857544027	BSDQRQNADFKQOS-UHFFFAOYSA-N	379.916	4.973	0	1	GJAF	
Cc1cc(CN2CCC3(CC2)OCCc2sccc23)c(C)n1-c1cccnc1	1857773046	QFOULAQETKMYPI-UHFFFAOYSA-N	393.556	4.615	0	1	GJAF	
CCCC[C@@H]1CCCCCCc2cc1c(C=c1[nH]c(=C3C=CC=N3)cc1OC)[nH]2	2356565725	JFJGSGABCGVJGJ-GOSISDBHSA-N	391.559	4.709	0	1	GJAF	
O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1Cc2c(-c3ccccc3)ccnc2O1	61906658	JWBXTVBXEWNFGT-SFHVURJKSA-N	384.357	4.710	0	3	GJAF	
CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(C(=O)Nc2nccs2)nn1-c1ccccc1	630635	BNZSMYYIQWTHIH-SZNDQCEHSA-N	378.501	4.756	0	1	GJAF	
COc1ccc(Cl)c(Nc2ncnc3cccc(OC4CCOCC4)c23)c1	14949388	WFTOKDIQRMAJJY-UHFFFAOYSA-N	385.851	4.593	0	1	GJAF	
CC(C)CCNC(=O)N[C@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1	15778696	PIOIVEOAOLOVAJ-GOSISDBHSA-N	398.894	4.825	0	1	GJAF	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCCN2C(=O)C(F)(F)F	26963828	KAIIHWJRRCUXFV-DUPWDJBLSA-N	387.486	4.533	0	1	GJAF	
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N(C)C)cc21	28571830	TZMGQAAZTGUQJN-LIRRHRJNSA-N	377.315	4.881	0	1	GJAF	
CC[C@H](C)CNC(=O)c1[nH]c2cc(C)c(C(=O)O)cc2c1CCc1ccccc1	29127606	VCFUWIYFNKSLFA-HNNXBMFYSA-N	392.499	4.736	0	1	GJAF	
C[C@@H](Nc1nccc([C@@H]2CCCN(CCc3c[nH]c4ccccc34)C2)n1)C1CC1	40900233	XYDGXBHPJFOPKP-YLJYHZDGSA-N	389.547	4.590	0	1	GJAF	in-vitro
CC[C@@H](C)NC(=O)c1cnc(NCC2CCCCC2)nc1-c1cccc(C)c1	82160111	MOYJPSGWKZGPHW-QGZVFWFLSA-N	380.536	4.973	0	1	GJAF	
O=C1C[C@H](c2nc(-c3ccc(F)cc3)no2)CN1c1ccc(Cl)c(Cl)c1	84688213	JLUVQVIPNFQNDC-NSHDSACASA-N	392.217	4.703	0	1	GJAF	
COC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCCCC1	96175040	ZWFCDQRFMFFLOW-UHFFFAOYSA-N	388.471	4.673	0	1	GJAF	
CC(C)CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1cccnc1	100703500	ROCWVGGEERGOBJ-MRXNPFEDSA-N	396.516	4.929	0	1	GJAF	
Cc1cccc(NC(=S)NC2C[C@@H]3CCC[C@@H](C2)N3CCc2ccccc2)c1	100946354	BBNHTXJYVDTECK-GOTSBHOMSA-N	393.600	4.910	0	1	GJAF	
Nc1nnc(-c2ccc3[nH]cc(-c4nccc(-c5ccccc5Cl)n4)c3c2)o1	145393096	PKFIEHJDQBPPOI-UHFFFAOYSA-N	388.818	4.578	0	1	GJAF	
CNC[C@H](C)c1ccc(-c2c(O)cc(C)c3[nH]c(=O)c4sccc4c23)cc1	165037400	QSTRDZKAPUTJCL-ZDUSSCGKSA-N	378.497	4.747	0	1	GJAF	
N#Cc1cncc(-c2cccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c2)c1	205944182	UFJCCSDJGJZNJX-UHFFFAOYSA-N	383.329	4.771	0	1	GJAF	
C[C@@H](NCc1ccc(-c2ccc(C(=O)O)cn2)cc1)c1cccc2ccncc12	261116389	IVXJMWGSLJKPFD-MRXNPFEDSA-N	383.451	4.846	0	1	GJAF	
O=C1c2ccoc2CC[C@H]1Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	586906279	APZQTUFJPUJFIU-QMMMGPOBSA-N	384.741	4.696	0	1	GJAF	
COc1ccc2c(c1)Cc1nc3ccc(O)c4c3c(c1C2)-c1ccccc1C4=O	586991247	ITYMJWNTSNLEHU-UHFFFAOYSA-N	379.415	4.655	0	1	GJAF	
COc1ccccc1[C@@H]1Cc2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O	586993240	VUOLPTMJSRERAK-INIZCTEOSA-N	379.415	4.848	0	1	GJAF	
Clc1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1	587000610	INVJRXJKFTXWBW-DAFODLJHSA-N	391.652	4.920	0	1	GJAF	
COc1cc(OC)c2[nH]c(-c3cccc(-n4nc(C)c(Cl)c4C)c3)nc2c1	587065602	SWLRBIKJXBKNOU-UHFFFAOYSA-N	382.851	4.703	0	1	GJAF	
Fc1cc2[nH]c([C@@H]3C=C(c4ccc(Cl)cc4)NO3)nc2cc1C(F)(F)F	587077009	QRXRBGRKUKQGJZ-HNNXBMFYSA-N	383.732	4.991	0	1	GJAF	
Fc1cc(F)c(-c2nc3cc(Cl)nc(Cl)c3[nH]2)cc1Br	587137864	PEZMMZBGACDCOD-UHFFFAOYSA-N	378.991	4.972	0	1	GJAF	
O=C(O)c1ccc(-c2cc(-c3nc4cc(Cl)ncc4[nH]3)ccc2F)cc1F	587138731	SIJNIKUAAHXIAN-UHFFFAOYSA-N	385.757	4.922	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc(-c3ncc(Br)cc3F)[nH]c2c1	587157382	KAYWNTXUAQIQQY-UHFFFAOYSA-N	396.219	4.758	0	1	GJAF	
CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(F)(F)F	587383295	VPHMNEFAMNIAIW-KRWDZBQOSA-N	395.377	4.624	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc(Cl)cc1O)[C@@H](C2)C3=O	587417186	AFEJRKAOGKEUOZ-FDDCHVKYSA-N	392.838	4.745	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(-n4cnc5ccccc54)cc1)[C@@H](C2)C3=O	587433434	XZZMOOWONWXYJJ-UQBPGWFLSA-N	396.446	4.697	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(C(F)(F)F)nc3sccn13)CC2=O	587463975	FGWNSMXQLPZTIA-CYBMUJFWSA-N	396.390	4.779	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc3ccccc3nc1OCC)CC2=O	587487363	FJMUXFBBWQTWPM-OAQYLSRUSA-N	377.440	4.998	0	1	GJAF	
O=C1CC2(Oc3c1ccc1c3CCCC1)[C@H]1CC[C@H]2CN(Cc2ccccc2)C1	587518347	GHKJOAYNDFWNER-SFTDATJTSA-N	387.523	4.811	0	1	GJAF	
C[C@@]1(C(=O)c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587550245	WAUMQPKAPJCWJJ-XMSQKQJNSA-N	394.810	4.649	0	1	GJAF	
Cc1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnn1-c1ccccc1	587581800	MWGPYUSVCASKES-XUZZJYLKSA-N	398.418	4.589	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCc1c2[nH]c2ccccc12	587590200	RUIMVXTXMMQQQZ-HYBUGGRVSA-N	383.403	4.677	0	1	GJAF	
Cc1ccc2c(Cl)c(C(=O)n3ncc4ccc(Cl)cc4c3=O)sc2c1	587654261	QVHILVVZTJDIGB-UHFFFAOYSA-N	389.263	4.915	0	1	GJAF	
Cc1c(Cl)ccnc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587691403	FRQRUNWKOGZPSD-XLFHBGCDSA-N	383.692	4.743	0	1	GJAF	
COc1c(F)cccc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587723830	YRCPPNLPEHTJTO-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(C)c(C)c(Br)cc3[nH]2)cc1	587786820	RUIOXPPYHFMMQN-CABCVRRESA-N	399.288	4.886	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]nc2-c2cccs2)N1	587850199	CPHPWNRXJVFHCF-XYZCENFISA-N	392.297	4.663	0	1	GJAF	
COc1cc(C2(c3nc4ccc(F)c(Br)c4[nH]3)CC2)ccc1C	587926593	JKOYYTGUSPAMQR-UHFFFAOYSA-N	375.241	4.861	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1ccc3oc(C(C)=O)cc3c1)N(C)[C@@H](C)C2	962643531	XLHQESKGQWRLHY-WHEQGISXSA-N	379.456	4.618	0	1	GJAF	
CC(C)C(=O)c1c(O)c(C=O)c2c(c1O)C[C@]1(C)C[C@H](C(C)C)C=C[C@@]1(C)O2	2356395997	ZVVVAUDWKVLMGD-JRVVOHRXSA-N	386.488	4.681	0	1	GJAF	
CCCC=C1OC(=O)C2=C[C@H]3CC[C@@]12[C@H](CCC)[C@]31OC(=O)C2=C1CCC=C2	2356566123	WEQUVWKUIZCSNI-OTCKDOAISA-N	380.484	4.922	0	1	GJAF	
Cc1[nH]c2ccc(-c3nnc(SCC(=O)c4ccc(F)cc4)o3)cc2c1C	1223284	HZARIRXIAHXFOF-UHFFFAOYSA-N	381.432	4.949	0	3	GJAF	
COC(=O)C1=C(C)N(CC(C)C)C(=S)N[C@@H]1c1ccc(-c2ccccc2)cc1	95604821	DFUDODNLQSKLSG-OAQYLSRUSA-N	394.540	4.688	0	3	GJAF	
CCN(CCCC[C@@H]1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1	13738616	WFAZEGLYRGPCPL-LJQANCHMSA-N	381.516	4.751	0	1	GJAF	
CC(C)c1cccc(C(C)C)c1OS(=O)(=O)NC(=O)OC1CCCCC1	13747538	YRGLGOGAAKDCQU-UHFFFAOYSA-N	383.510	4.616	0	1	GJAF	
CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCC(C)CC4)c3c2C)cc1	28569351	WLEMLTYKKRCBLC-UHFFFAOYSA-N	378.520	4.981	0	1	GJAF	
COc1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cn1	36383036	RXYYCRKGEMEYHP-UHFFFAOYSA-N	378.409	4.869	0	1	GJAF	
CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@@H]3[C@@H]4O[C@@H](C/C(C)=C/CC[C@]4(C)OC[C@@H]2C)[C@@H]31	40939956	GRBBMLGQMUNLFS-ISBJBNLCSA-N	390.564	4.909	0	1	GJAF	
COc1cc2nc(N3CCCCCC3)nc(NCc3ccccc3)c2cc1OC	82126738	IKDRGKIRODBZLL-UHFFFAOYSA-N	392.503	4.640	0	1	GJAF	
CCCCNc1ncc(C(=O)NCc2ccccc2Cl)c(-c2ccccc2)n1	82133263	WLVANSAJFVFBDM-UHFFFAOYSA-N	394.906	4.939	0	1	GJAF	
CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc2cncn2c1	96284228	HRCJUWZXKKZWJQ-SFHVURJKSA-N	376.485	4.588	0	1	GJAF	
COc1ccc(CCN(Cc2ccccc2)Cc2ccc(OC)c(O)c2)cc1	103282301	YTLZAMZRHGAZFL-UHFFFAOYSA-N	377.484	4.654	0	1	GJAF	
O=C(Nc1cc[nH]c(=O)c1)c1cc(Cl)c(Cl)cc1Oc1ccc(F)cc1	143204952	MEEMNCAUXAWBBT-UHFFFAOYSA-N	393.201	4.865	0	1	GJAF	
CC(C)[C@@H](NC(=O)CC1CCN(CCc2ccccc2)CC1)c1ccc(F)cc1	200032530	DMBWAYITNBHULX-RUZDIDTESA-N	396.550	4.984	0	1	GJAF	
N=c1[nH]c(-c2cccc(-c3nc4cc(F)cc(Br)c4[nH]3)c2)cs1	587021258	KGXFJFROPSRARJ-UHFFFAOYSA-N	389.253	4.668	0	1	GJAF	
COC(=O)c1cc2[nH]c([C@@H](C)Cc3cccc(C(F)(F)F)c3)nc2cc1OC	587114903	ZAOSAMSZXJHXCH-NSHDSACASA-N	392.377	4.723	0	1	GJAF	
CN(C)CCOc1ccc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c2c1	587145175	GMDUMGWKSXYJDN-UHFFFAOYSA-N	389.474	4.900	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](c1nc2c(F)c(F)c(F)c(F)c2[nH]1)C1CCCC1	587224928	INWPGQGGIFLZFZ-CYBMUJFWSA-N	387.377	4.875	0	1	GJAF	
CC(C)n1ccc(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1	587337560	BGEJQYLIARBAOU-GMAHTHKFSA-N	394.446	4.669	0	1	GJAF	
CC1(C)C[C@]2(CC[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587347950	BSHMLTACRGPBIN-LTMIRXACSA-N	398.430	4.540	0	1	GJAF	
C[C@@H]1CC(C)(C)C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O	587357056	SAOSACODYLKVTN-RCRBYDPDSA-N	382.431	4.654	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1cnccc1C)(c1cccc(F)c1C)[C@@H](C2)C3=O	587424755	UFKSGYOHJJVJLA-MHECFPHRSA-N	389.426	4.537	0	1	GJAF	
CCCCCN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587518231	CXVHZPUNVPXXHZ-RUZDIDTESA-N	389.495	4.963	0	1	GJAF	
CCOc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC(=O)CC	587524401	NUXDCXULLPRWNF-NRFANRHFSA-N	394.467	4.986	0	1	GJAF	
CC(C)[C@@]1(c2ccc3nc(O)oc3c2)CC(=O)c2ccc3c(c2O1)CCCC3	587527988	VUJRNLYLUQZCLG-HSZRJFAPSA-N	377.440	4.929	0	1	GJAF	
CC[C@@]1(c2cc(F)c(O)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587553317	AHQWSXOPCYSGAR-GCJKJVERSA-N	398.361	4.643	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(O)ccc(Cl)c1F	587553920	BXQQPSOSGCBEDX-JXFKEZNVSA-N	386.762	4.593	0	1	GJAF	
COc1c(C)cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587596964	XTBXTDNRQXASMP-RDPSFJRHSA-N	390.435	4.895	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(F)c(F)cc(F)c2F)N1	587717613	GIVSCCUFRBIZOD-XABCROFNSA-N	392.165	4.768	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3ccc(F)cc32)N1	587729323	HDMBGVPLKGOAGM-NSPYISDASA-N	378.260	4.841	0	1	GJAF	
C[C@@H](C[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)C(=O)OC(C)(C)C	587791569	KBJZKXFDSLYOKC-MISXGVKJSA-N	386.305	4.531	0	1	GJAF	
CCC[C@]1(c2c(C)n[nH]c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587805182	SGZMOLXHUUUVTQ-XTZNXHDOSA-N	380.305	4.506	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(C)(C)Oc3ccccc32)N1	587832919	LOHZIWDXTSSBJN-MPBGBICISA-N	390.296	4.927	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc2cc[nH]c12	587863442	KCYLUHOYFCGZIU-UHFFFAOYSA-N	385.345	4.747	0	1	GJAF	
Oc1cc(Cc2ccccc2)c(O)n1-c1cc(Cl)cc(Br)c1	587941979	WEWBLXMRNYHLDF-UHFFFAOYSA-N	378.653	4.895	0	1	GJAF	
Fc1ccc2c(c1F)CC[C@]21c2cccc(F)c2CCN1[C@H]1CCSC1	962697863	IGHQYMJENPVCRN-ZSEKCTLFSA-N	375.459	4.657	0	1	GJAF	
Oc1ccc2c(c1)CCc1ccccc1[C@@]21c2ccc(F)cc2C[C@@H]2CCCN21	963104651	LYMYQCJTNBDBBZ-LVXARBLLSA-N	385.482	4.942	0	1	GJAF	
COC(=O)[C@H](Cc1cccc(Cl)c1)[C@@H]1c2c(F)cccc2C[C@@H]2CCCN21	963105341	MCFOPOUPGKNYNT-WAOWUJCRSA-N	387.882	4.573	0	1	GJAF	
Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n2C)c2ccccc12	1857581569	MIEPQMIEEUFDJX-OAHLLOKOSA-N	386.451	4.829	0	1	GJAF	
CC(=O)O[C@@H]1C[C@H](C)[C@]2(CC[C@](C)(CC(=O)O)O2)[C@]2(C)CCCC(C)(C)[C@H]12	2356410743	BZLNSRWWLIAZSP-NQKORNTBSA-N	380.525	4.573	0	1	GJAF	
CC1(c2cc(NC(=O)Nc3ccccc3)n(-c3ccccc3)n2)CCOCC1	12365494	RVLYJVVEFFSPEX-UHFFFAOYSA-N	376.460	4.584	0	1	GJAF	
CC[C@]12CC[C@H]3[C@H]4CCC(=O)C=C4C4(CC4)C[C@H]3[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	26497191	LGYYZZCPRJHGTP-AEHJCKGESA-N	380.528	4.840	0	1	GJAF	
O=C(CNCc1ccc(OCc2cccc(Cl)c2)cc1)OCc1ccccc1	27648963	CYKPSEBCNQVODD-UHFFFAOYSA-N	395.886	4.752	0	1	GJAF	
Fc1ccc2[nH]cc(CCCCN[C@H]3COc4c(ccc5ncccc45)C3)c2c1	28821571	UGYHIEVIMMWPIF-LJQANCHMSA-N	389.474	4.771	0	1	GJAF	
C[C@H](Sc1nsc(Nc2cccnc2)c1C(N)=O)c1ccc(Cl)cc1	38625970	BGDAUMNRCAPWMV-JTQLQIEISA-N	390.921	4.887	0	1	GJAF	
O=C(Nc1cccc(Cl)c1)c1cccc(N2CCC(N3CCCC3)CC2)c1	49037251	YVABYWZQZPULTK-UHFFFAOYSA-N	383.923	4.657	0	1	GJAF	
COCC(=O)N1CC[C@H]2C[C@@H]1c1c(-c3ccc(C(F)(F)F)cc3)cccc12	61942412	CQQGKBJEDRWNMZ-KBXCAEBGSA-N	375.390	4.780	0	1	GJAF	
NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCCC2=CCCCC2)cc1	66058769	MHMZXSWPNPTRJO-UHFFFAOYSA-N	389.543	4.850	0	1	GJAF	
Cc1ccccc1CN1[C@@H](CC(C)C)COc2c(Cl)cccc2S1(=O)=O	72136825	JAXOYLHVRDFZJR-KRWDZBQOSA-N	393.936	4.646	0	1	GJAF	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1nnc(-c2ccccc2)s1	73221535	XRIBIIXFURJQCR-DHZHZOJOSA-N	375.375	4.876	0	1	GJAF	
CC(C)CN(CC(C)C)C(=O)c1cnc(NCC2CC2)nc1-c1ccccc1	82133800	UGIRSWIHJMNIIC-UHFFFAOYSA-N	380.536	4.720	0	1	GJAF	
CC(C)CN(C)C(=O)c1cnc(NC2CCCCC2)nc1-c1ccc(F)cc1	82136291	LIBWYGXGWZDIBJ-UHFFFAOYSA-N	384.499	4.755	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2ccccc2F)n1	82217148	YIQANHRRXGGOMG-DOXZYTNZSA-N	384.499	4.802	0	1	GJAF	
CC(C)(C)NC(=S)N1CC[C@H]2C[C@@H]1c1cc(-c3ccc4c(c3)OCO4)ccc12	95571257	ORHSAEVJRNXYHC-QFBILLFUSA-N	394.540	4.989	0	1	GJAF	
CCN(CC)C(=O)[C@H]1Sc2ccccc2-c2c1c1cc(O)ccc1n2CCF	96909211	IJRQUBJZWGLISZ-NRFANRHFSA-N	398.503	4.999	0	1	GJAF	
CCc1[nH]c(=O)c(Cc2ccc3nc(C)ccc3c2)c2cc(OC)c(OC)cc12	169703384	LCSXCBSZZHCJFL-UHFFFAOYSA-N	388.467	4.555	0	1	GJAF	
N#Cc1ccc2[nH]cc(CCNC(=O)c3ccc(Cc4cccc(F)c4)cc3)c2c1	205322080	IFNSMGPXAKLFAQ-UHFFFAOYSA-N	397.453	4.742	0	1	GJAF	
CCN1CCN(C(C)C)[C@H]2CCn3c(c(C)c4cc(Br)ccc43)[C@H]21	253641732	SJMMYDKOSBAHKK-ICSRJNTNSA-N	390.369	4.572	0	1	GJAF	
O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(c2ccccc2)CC1	473110451	WCHFHKCWWZOPBX-RBZQAINGSA-N	383.507	4.504	0	1	GJAF	
COC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(C(=O)O)cc4)c(C)c3)nc12	586881080	TVBNBJWTIHJPNO-UHFFFAOYSA-N	386.407	4.690	0	1	GJAF	
CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1	587040723	AYAUCNODZILFHW-NSHDSACASA-N	391.846	4.855	0	1	GJAF	
Cc1cc(Br)c2[nH]c([C@H](CN)Cc3ccc(Cl)cc3)nc2c1	587069735	JTVKUYRICOZTDX-LBPRGKRZSA-N	378.701	4.572	0	1	GJAF	
COc1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1	587091808	OXTGSCRFVOFYAO-UHFFFAOYSA-N	391.271	4.593	0	1	GJAF	
O=Cc1ccc(-c2cc(F)ccc2-c2nc3cc(F)c(C(=O)O)cc3[nH]2)cc1	587158439	MKBNLUHXQUQFFD-UHFFFAOYSA-N	378.334	4.686	0	1	GJAF	
Cc1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1C	587170477	DSPSGZQKVMVTJD-UHFFFAOYSA-N	395.459	4.787	0	1	GJAF	
CC(C)Oc1ccc2nc([C@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2c1	587217760	FMVWAHLTICCEQU-JOCHJYFZSA-N	385.467	4.870	0	1	GJAF	
Cn1ccc([C@@]2(c3ccc(Cl)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)n1	587501577	PBNXKKFPCSLCKT-QHCPKHFHSA-N	392.886	4.861	0	1	GJAF	
C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514901	QEKWIMJQCFWILA-CMJOXMDJSA-N	385.504	4.546	0	1	GJAF	
CC(C)(CN1CCCCCC1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587597437	VEPKHPYGJCSEOQ-NZQKXSOJSA-N	395.499	4.625	0	1	GJAF	
COc1cc(C)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1	587601247	RQUHABBAUYMTGO-NZQKXSOJSA-N	376.408	4.721	0	1	GJAF	
O=C([C@H]1C[C@@H]1c1ccccc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587659938	LEGRPTJYINECRL-RTWAWAEBSA-N	384.410	4.647	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(F)ccc(F)c2F)N1	587722353	YFYILBZYOTZCJI-WNWIJWBNSA-N	388.202	4.803	0	1	GJAF	
COc1ccccc1-c1cc(O)n(-c2cc(Cl)cc(Br)c2)c1O	587939441	CYSCNNZYBRRBQG-UHFFFAOYSA-N	394.652	4.980	0	1	GJAF	
COc1cc2c(cc1OC)[C@@](C)(c1ccc3cc(O)ccc3c1)N(C)[C@H](C)C2	962578057	ZVTQQBZCOZVXBA-OYLFLEFRSA-N	377.484	4.703	0	1	GJAF	
Fc1cccc2c1NCC[C@@]21c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962624651	FCSFFYYBJQSLQG-QFQXNSOFSA-N	399.513	4.632	0	1	GJAF	
NC(=O)N1CCc2sccc2[C@H]1c1c(Br)sc2ccccc12	962718046	YFYJEADJIIMAJD-AWEZNQCLSA-N	393.331	4.752	0	1	GJAF	
Oc1ccc2c(c1)[C@](c1cc(F)cc(F)c1)(c1cc(F)c(F)c(F)c1)NCC2	963328453	FXVIUSUCTNLUTK-NRFANRHFSA-N	391.339	4.525	0	1	GJAF	
Cc1ncc(C)n2nc(-c3ccc4[nH]c(-c5ccc(Cl)s5)nc4c3)nc12	1857644581	VUUCDKVXQXXASH-UHFFFAOYSA-N	380.864	4.666	0	1	GJAF	
Nc1nc(N)c2c(n1)N[C@@H](c1ccccc1)CC(/C=C/c1ccc(Cl)cc1)=N2	5801277	QIVBVPNBLXUDTK-VGMNTSGFSA-N	390.878	4.637	0	1	GJAF	
CCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1	9432981	KANMZCFGRJYHMJ-WOJBJXKFSA-N	384.545	4.601	0	1	GJAF	
COc1ccccc1-c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12	14961308	DTVJMDGVZOSSLI-UHFFFAOYSA-N	386.386	4.866	0	1	GJAF	
CCCc1nc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc2o1	28524178	PBKGSSOFOXSUPT-UHFFFAOYSA-N	380.492	4.564	0	1	GJAF	
OCCCCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1	28526645	YBMZEBSOWRGIRM-UHFFFAOYSA-N	393.506	4.835	0	1	GJAF	
O=C1OC2(CCN(c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)c2ccccc21	40938325	GHPUUPNFOOAKIE-UHFFFAOYSA-N	388.254	4.536	0	1	GJAF	
COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)ssc2=O)cc1	59100358	KKGFCOPEVNPNPY-UHFFFAOYSA-N	390.482	4.538	0	1	GJAF	
CNC(=O)c1ccc(Nc2c3ccc(OC)cc3nc3occ(Cl)c23)cc1	72107765	QETOCABNYPZURX-UHFFFAOYSA-N	381.819	4.746	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)NCC2CCCCC2)c(-c2ccc(F)cc2)n1	82139470	VCTGUCWPKDMOSG-HNNXBMFYSA-N	384.499	4.803	0	1	GJAF	
CCc1nn2c(O)cc(-c3ccncc3)nc2c1Cc1cccc(Cl)c1Cl	95584240	CIPIRSWYLQEXLK-UHFFFAOYSA-N	399.281	4.957	0	1	GJAF	
CCCCN(c1nc2ccccc2s1)S(=O)(=O)c1ccc(Cl)cc1	95872380	PIMWZULWMZDAHO-UHFFFAOYSA-N	380.922	4.945	0	1	GJAF	
CC(C)c1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1	143383707	VZTZARIZPILSTN-UHFFFAOYSA-N	388.880	4.748	0	1	GJAF	
CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1c1ncnn1C(C)C	169729633	ZRACZQJXDPAZQY-DLBZAZTESA-N	389.290	4.842	0	1	GJAF	
COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2ccccc2F)cc1	253638504	LCIIRLMFWOLXDF-CPYUMMCCSA-N	377.459	4.532	0	1	GJAF	
COc1ccc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	299835811	LZXYSLUZRCRIMS-UHFFFAOYSA-N	387.523	4.843	0	1	GJAF	
CC[C@H]1OCCC[C@@H]1c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	586912990	PQMFCTNYIHQYDZ-GXSJLCMTSA-N	393.203	4.897	0	1	GJAF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccc(Br)c(C)c2[nH]1	586962896	IXGXMWRYYAQJMP-LBPRGKRZSA-N	393.310	4.681	0	1	GJAF	
Cc1oc(CCC(=O)O)cc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586992308	VAUQFIWMYMVDIQ-UHFFFAOYSA-N	399.402	4.737	0	1	GJAF	
CCc1ccc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1	587003679	MXGNSOVBZIPHNZ-LBPRGKRZSA-N	385.261	4.523	0	1	GJAF	
COc1cc2nc(-c3ccccc3C(=O)c3ccc(OC)c(F)c3)[nH]c2cc1C	587144229	KBQSLHPETZFJEB-UHFFFAOYSA-N	390.414	4.926	0	1	GJAF	
C[C@]1(CN2CCCCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348465	XFWBXJBQSBEVOQ-JTHBVZDNSA-N	383.463	4.525	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(COCC(F)(F)F)o1)CC2=O	587460138	GMTFRZOTRZKUNL-QGZVFWFLSA-N	384.350	4.723	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1Br	587540622	PWSXZPKJTKDCPY-XLIONFOSSA-N	397.224	4.858	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1-c1cncnc1	587589482	WYNAWMXQWCIKAP-ZJSXRUAMSA-N	396.402	4.552	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CCCOCc1ccccc1	587595231	KILAJMHLDSPROJ-IRLDBZIGSA-N	390.435	4.719	0	1	GJAF	
CCO/C=C\[C@]1(C(F)(F)Cl)N[C@H](C)Cc2ccc(F)c(Br)c21	587706150	OXBVFKUDZLJPTJ-ZWMHNYQDSA-N	398.650	4.700	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2ccccc2)(C(F)F)N1	587722781	SVJNGVFYDGCHGV-VOJFVSQTSA-N	384.239	4.826	0	1	GJAF	
CC(C)Oc1ccccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587789619	CYXXRBAAXMSIFT-CWTRNNRKSA-N	378.285	4.999	0	1	GJAF	
C[C@H]1Cc2cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)ccc2O1	587828857	ALVMAEOHKDWUMS-FDMGOTLNSA-N	376.269	4.535	0	1	GJAF	
CC(C)[C@]1(c2ccsc2N)N[C@H](C)Cc2ccc(F)c(Br)c21	587844406	NSICGROXCGHSCZ-BMLIUANNSA-N	383.330	4.666	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3cnccc3s2)N1	587860089	ZTXIBRKPCJGBDX-XLFHBGCDSA-N	377.282	4.822	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(C)c1O	587864622	NKVSQTOIHZSHOO-UHFFFAOYSA-N	390.361	4.670	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1cc(C)c2ccc(OC)cc2n1	587871155	BPDNWXOVHGZCMH-UHFFFAOYSA-N	377.419	4.942	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ncnc2sc3c(c12)CCCC3	587871722	ANHWJISDSYVFSD-UHFFFAOYSA-N	394.475	4.961	0	1	GJAF	
CCOc1cccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)n[nH]c12	653793982	WCELFAFMKWCMNH-UHFFFAOYSA-N	383.404	4.589	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)C2(CCN(CCc3ccc(F)cc3)CC2)N1	962953135	PYAYJVUJMYDRPD-HXUWFJFHSA-N	391.534	4.765	0	1	GJAF	
CC(C)c1cc2c(cc1-c1csc(=N)[nH]1)[C@@]1(C)CCC[C@@](C)(C(N)=O)[C@@H]1CC2	1857578298	KKXVBCCYBXGZHW-UEVCKROQSA-N	397.588	4.842	0	1	GJAF	
Cc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cccc(F)c2F)cc1	1857634548	OYPUKEOBUCYNHI-UHFFFAOYSA-N	387.451	4.664	0	1	GJAF	
CN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)N3CCCC3)cc21	4932244	LLBDFDSCIIBHPP-UYRXBGFRSA-N	398.915	4.686	0	3	GJAF	
Cc1ccc(CNc2nc3cc(-c4ccccc4)sc3c(=O)n2C)c(C)c1	61895870	OGUMSUGQFKOWAX-UHFFFAOYSA-N	375.497	4.891	0	3	GJAF	
CN1[C@H]2CC[C@@H]1CC(N(CCc1ccccc1)C(=O)c1ccc(Cl)cc1)C2	848801	MSHNSTAMQKEEQA-CBQGHPETSA-N	382.935	4.650	0	1	GJAF	
Cc1ccc(N2C(=O)N[C@@H]3C[C@]2(C)Oc2ccc(Br)cc23)cc1F	2498623	UHPORMLHYQYDQW-QAPCUYQASA-N	391.240	4.666	0	1	GJAF	
CC[C@@H]1[C@@H](C)C[C@@]2(O)C(=O)O[C@H](C)[C@H]2[C@H]1/C=C/c1ccc(-c2ccccc2)cn1	3955422	OBSDXFPAKNXVTO-XTBQFBGLSA-N	391.511	4.737	0	1	GJAF	
CN1[C@@H]2C=C(N(CCc3ccccc3)C(=O)c3ccc(Cl)cc3)C[C@H]1CC2	5452547	CYJGIDCBUJBZAX-LEWJYISDSA-N	380.919	4.775	0	1	GJAF	
CC(C)N(CCOc1ccc(Nc2nccc(-c3cccnc3)n2)cc1)C(C)C	26647332	LNFBYWXSQWFLBS-UHFFFAOYSA-N	391.519	4.780	0	1	GJAF	
COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4[C@H](C)[C@@H]4[C@@H](C2)N(C)CC[C@@]341	36221786	CQDVKAKVXRIKJR-BPPWRADMSA-N	386.495	4.542	0	1	GJAF	
O[C@@H]1CCCN(Cc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)c2)C1	45334944	UCLBNQFGMUXZSB-JOCHJYFZSA-N	383.495	4.854	0	1	GJAF	
COc1ccccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C	66263231	KOGFIVWQWYJRGX-DBRLUCFCSA-N	379.500	4.622	0	1	GJAF	
Cc1noc(NC(=O)N2CCC3(CC2)C[C@H](c2cccc(Cl)c2)CO3)c1C	73161877	IWMGRDUCVCBGFV-INIZCTEOSA-N	389.883	4.515	0	1	GJAF	
CCN1C(=O)S/C(=C/c2cccc(-c3cc(=O)c4ccccc4o3)c2)C1=O	103286046	BTDGHIJPMHTBDT-YBFXNURJSA-N	377.421	4.516	0	1	GJAF	
Cc1cc(O)c(-c2ccc(C(C)(C)CN)cc2)c2c1[nH]c(=O)c1sccc12	150166956	HSXLGERSFRXVRF-UHFFFAOYSA-N	378.497	4.660	0	1	GJAF	
CCCN1[C@H]2CC[C@@H](OC(=O)C(O)(C3CCCCC3)C3CCCCC3)[C@H]1CC2	169336899	MVHDKWXQFIAQTI-YPAWHYETSA-N	391.596	4.827	0	1	GJAF	
O=Cc1cc(Br)cc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c1	586981495	DGRLXWSMSBSSCY-UHFFFAOYSA-N	387.130	4.963	0	1	GJAF	
N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1	587052732	KJZJHWIYPXSYTF-LLVKDONJSA-N	390.192	4.837	0	1	GJAF	
CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cc3c(cc2[nH]1)OCCO3	587247857	VKFYPNHLMFJLNQ-UHFFFAOYSA-N	387.439	4.749	0	1	GJAF	
CC(C)C[C@H](CN(C)C)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332333	DKVDNPXLDWVXPR-BSDZUQITSA-N	399.506	4.873	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCc3ccccc3)c(Cl)n1)O2	587378693	DEWUGYBJJJUPNV-HXUWFJFHSA-N	394.858	4.911	0	1	GJAF	
CCCc1sc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Br	587449873	FEPAVMCKMBNWPS-ZMZPIMSZSA-N	393.302	4.960	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccc(C(=O)O)cc4)cc1)[C@@H](C2)C3=O	587452812	VFRADULOWBJWTH-CVDCTZTESA-N	386.403	4.549	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1nc3cc(Cl)ccc3n1C)CC2=O	587460747	HRLJHGQUUWPXFM-NRFANRHFSA-N	384.863	4.765	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c[nH]c3ncc(C(F)(F)F)cc13)CC2=O	587464636	VBKGRKHLYMJQOK-KRWDZBQOSA-N	390.361	4.946	0	1	GJAF	
O=C1C[C@](c2cccnc2)(c2ccc3c(c2)CCO3)Oc2c1ccc1c2CCCC1	587513362	CNTZHDDZRHODNM-AREMUKBSSA-N	397.474	4.804	0	1	GJAF	
Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(F)cc21	587568328	HOWKPYIVOGMMNT-OFNKIYASSA-N	389.382	4.726	0	1	GJAF	
C[C@@]1(CCc2ccccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587569552	RBAZCTGRMZWAAM-OFNKIYASSA-N	378.399	4.884	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(O)c2ccccc12	587609229	NRZNAAWLOMBSFB-ZJSXRUAMSA-N	384.387	4.954	0	1	GJAF	
O=C(c1cc(Cl)cs1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587662082	UKYJDZNLYWWIEH-UHFFFAOYSA-N	384.819	4.606	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCO[C@H](c3ccccc3)C2)N1	587834744	SIAWVPFDVDLLDL-CWVNLOTRSA-N	390.296	4.869	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2csc(C(C)(C)C)n2)N1	587850960	GWURUGHQWMVLPH-RFAUZJTJSA-N	383.330	4.966	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cc(C)nc(SC)n1	587866496	LXCUOBWMMKDJQP-UHFFFAOYSA-N	394.422	4.777	0	1	GJAF	
Cc1ccc(NC(=O)CCC(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1C	587873276	FDFOFNLKUBNQQW-UHFFFAOYSA-N	379.391	4.471	0	1	GJAF	
c1ccc(Oc2ccccc2Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1	587949438	GQLHIAWPBGJMKL-UHFFFAOYSA-N	399.494	4.778	0	1	GJAF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2cccc(F)c2)(c2cccc(Cl)c2)N1	962891467	FLPQMFVSPUGLEQ-UGKGYDQZSA-N	399.824	4.509	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@@]1(CCC(C)(C)[C@@]34CC[C@@H](C3)C(C)(C)[C@@H]14)NCC2	962927525	VZIVMTPGINZFAE-OXCRQBJNSA-N	394.603	4.992	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@@]3(C)c1ccc(F)c(C(F)(F)F)c1	963051507	YRKWYCGBMWVZSK-FQEVSTJZSA-N	390.380	4.811	0	1	GJAF	
FC(F)(F)Oc1ccc(-c2cn(Cc3cc(-c4ccccc4)no3)nn2)cc1	1857769184	QMDCUAOCJZOZGG-UHFFFAOYSA-N	386.333	4.547	0	1	GJAF	
CCCCCC=CCCCCCCCCCC(=O)NCCS(=O)(=O)O	2356398247	OIAJSMGFORXQES-UHFFFAOYSA-N	375.575	4.638	0	1	GJAF	
CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccccc2)cc1	13487274	XJSINICOHNBAAM-UHFFFAOYSA-N	376.433	4.531	0	1	GJAF	
Cc1cc(C(=O)CCN2CCN(c3cccc4ccccc34)CC2)c(C)s1	13861783	DLIRLZHKNRWFNJ-UHFFFAOYSA-N	378.541	4.913	0	1	GJAF	
CCCCC[C@@H]1Oc2cccc(OC)c2-c2ccc(NS(C)(=O)=O)cc21	26184995	JERBFTSQEGKSTK-KRWDZBQOSA-N	375.490	4.748	0	1	GJAF	
Cc1ccc(-c2cc(-c3ccc(O)cc3)nc(NCCCn3ccnc3)n2)cc1	28530755	MABXWKRIBJAKGD-UHFFFAOYSA-N	385.471	4.523	0	1	GJAF	
CC(C)NC(=N)c1cccc(-c2cc(-c3cccc(C(=N)NC(C)C)c3)on2)c1	28643305	CTCAHDGZXIIVOW-UHFFFAOYSA-N	389.503	4.655	0	1	GJAF	
O=C(O)c1cccc(Cc2ccc3ccn(Cc4cccc(C(=O)O)c4)c3c2)c1	49014825	CDQZCZAGICCBJA-UHFFFAOYSA-N	385.419	4.677	0	1	GJAF	
CCOC(=O)c1cn(-c2ccc(O)cc2C)c2cc(-c3ccccc3)ccc2c1=O	63539445	XDFBBEWLYKTKAC-UHFFFAOYSA-N	399.446	4.848	0	1	GJAF	
FC(F)(F)c1ccn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1	72114977	VQZCUVHOYIJXAO-HZPDHXFCSA-N	390.236	4.530	0	1	GJAF	
CCCCCNc1ncnc2c1nc(C(CC)CC)n2CCN1CCCCC1	82186887	UEUWWRSVSIWXDO-UHFFFAOYSA-N	386.588	4.818	0	1	GJAF	
O[C@@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1N1CCC(c2ccccc2Br)CC1	84758520	YDRNNYAJXYKXEA-IDPBPBMLSA-N	392.381	4.958	0	1	GJAF	
CCOc1ccc(-c2cc(NC(C)=O)nc(-c3ccc(OCC)cc3)n2)cc1	95596252	FFDAMMNLPCELKZ-UHFFFAOYSA-N	377.444	4.566	0	1	GJAF	
CCN(C(=O)c1ccccc1OCc1ccc(Cl)cc1)[C@H]1CCC[C@@H](N)C1	96286331	QXCUMEVOECPFAM-MOPGFXCFSA-N	386.923	4.651	0	1	GJAF	
CC(=O)Nc1ccn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2c1	113658540	PGYSOMADUOJSOK-UHFFFAOYSA-N	396.494	4.965	0	1	GJAF	
Clc1cccc(Cl)c1[C@@H]1C[C@H]1c1nc2nc(Br)c[nH]c-2n1	587050624	PXKGEDVPDJMOME-RNFRBKRXSA-N	384.064	4.645	0	1	GJAF	
COC(=O)c1cc2[nH]c([C@@H](C)c3ccccc3C(F)(F)F)nc2cc1OC	587098727	UDEYVERDSOTZPI-JTQLQIEISA-N	378.350	4.529	0	1	GJAF	
Cc1cc(Br)cc2nc(-c3cc(Br)cnc3F)[nH]c12	587178015	LXOYPSWISOBZST-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3ccc4c(c3[nH]2)CCCC4)c1	587202895	IBRJRFSNLBEGAC-UHFFFAOYSA-N	390.487	4.959	0	1	GJAF	
O=C1[C@H]2CCCC[C@H]2C(=O)N1c1cccc(-c2cc3c4c(cccc4n2)CC3)c1	587211801	IMOYUNXHYBYDDD-BGYRXZFFSA-N	382.463	4.680	0	1	GJAF	
C[C@@]1(C(=O)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587357887	WKBZLXXBPADKGK-NFBKMPQASA-N	376.383	4.532	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(Cl)cc(OC)c(OC)c1Cl)[C@@H](C2)C3=O	587422069	PCHRXUWYTAIUHH-XTZNXHDOSA-N	395.238	4.508	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cc(-c4ccc(Cl)cc4)no1)[C@@H](C2)C3=O	587423522	UYZRIBNBUPRMHP-BTYIYWSLSA-N	381.815	4.666	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cn(CCOC)c3ccccc13)CC2=O	587476920	SEDIATDGBOPDNQ-DEOSSOPVSA-N	393.483	4.826	0	1	GJAF	
Cc1cc(C)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cn1cncn1	587516544	DAXGNOUOBQJGMI-HSZRJFAPSA-N	387.483	4.529	0	1	GJAF	
CCOC(=O)[C@H]1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587520645	AEAMHTGMQNNOOO-DFBJGRDBSA-N	390.479	4.867	0	1	GJAF	
C[C@@H]1Cc2cc(F)ccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587568542	DYTIXVXSYPEDIS-MCYRLUQKSA-N	376.383	4.581	0	1	GJAF	
Nc1ccc([C@@]2(C3CCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587582199	YQPUJZFMEUOTMF-XUZZJYLKSA-N	387.435	4.632	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(F)cnc2Cl)N1	587732556	MUVLUAMXKPILLL-ZKANADHPSA-N	387.655	4.573	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cc[nH]c2)N1	587790145	HSNSANJDVNHDRQ-ZUOKHONESA-N	385.280	4.742	0	1	GJAF	
CC[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587806307	HNWALFWKHARBNO-HXPMCKFVSA-N	378.285	4.785	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(O)c3ccoc3c2)N1	587828551	OGSPTORDLAZDLP-NIVTXAMTSA-N	376.225	4.664	0	1	GJAF	
CC[C@]1(Cc2nc3cc(C(=O)OC)cc(Cl)c3[nH]2)CC(=O)c2ccccc2C1	587959541	GTJZCJJMLZJXNT-JOCHJYFZSA-N	396.874	4.771	0	1	GJAF	
Oc1ccc(-c2[nH]nc(NCc3cccc4[nH]ncc34)c2-c2ccc(O)cc2)cc1	653859670	LPFLWTQGBQVIMT-UHFFFAOYSA-N	397.438	4.643	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC(Cn2cc(C(=O)O)c(-c3ccccc3)c2)CC1	957986595	KIJVVOKXBLKITK-UHFFFAOYSA-N	384.476	4.500	0	1	GJAF	
Cc1ccc([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c(C)n1	961744997	BIUAVNQUCZSOAN-QFIPXVFZSA-N	393.531	4.939	0	1	GJAF	
COc1ccc2c(c1OC)[C@](c1ccc(F)cc1)(C(F)(F)F)N(C)[C@H](C)C2	962615697	AFEQEXIVPNWBCO-CWTRNNRKSA-N	383.385	4.525	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@](c3cc(Cl)cc(Cl)c3)(C3CC3)c3cccc1c32	963035202	WPRMDJRRGAJCDR-GTJPDFRWSA-N	387.310	4.700	0	1	GJAF	
COc1cccc([C@]2(c3cnccc3C)c3c(F)cccc3C[C@@H]3CCCN32)c1	963092355	AQHFPEAJWOMDFX-CPJSRVTESA-N	388.486	4.850	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1cccc(OC(F)(F)C(F)F)c1	963633286	HMHFOMSNCRXZEO-ADLMAVQZSA-N	399.384	4.564	0	1	GJAF	
CCCCc1ccc(NC(=O)COc2cc(C)nc3ccc(OC)cc23)cc1	1772622439	ZYPCCHUFIQWLHC-UHFFFAOYSA-N	378.472	4.912	0	1	GJAF	
O=C1[C@@H]2C=CC=C[C@H]2[C@H](c2cc(F)cc(Cl)c2)N1c1ccc2nc[nH]c2c1	1772623183	XBRHGRZGNNUVTI-HLIPFELVSA-N	379.822	4.802	0	1	GJAF	
CC1(C)C[C@H](Cc2ccc(C(=O)c3ccccc3)cc2)N(C(=O)OC(C)(C)C)N1	61931525	XQBSYRZONKGSCG-FQEVSTJZSA-N	394.515	4.753	0	3	GJAF	
COc1cccc2c1CCC[C@@H]2CCCN1CCN(Cc2ccccc2)CC1	22938190	UOHLLQFAMONHJJ-JOCHJYFZSA-N	378.560	4.713	0	1	GJAF	
Cc1cc(C(=O)NC(C)C)nn1Cc1cc(Cl)ccc1OCc1ccccc1	29043203	QNVJZZCUFQBDBP-UHFFFAOYSA-N	397.906	4.610	0	1	GJAF	
O=c1[nH]c([C@H]2CC[C@@H](N3CC=C(c4ccccc4)CC3)CC2)nc2ccccc12	100072927	COEAISAKKLHJPC-MEMLXQNLSA-N	385.511	4.739	0	1	GJAF	
FC(F)(F)Oc1ccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cc1	114335500	KOYYUKQDESGUIT-KRWDZBQOSA-N	390.409	4.538	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2CC[C@H]3CC[C@H]1N(C/C2=C\c1ccc(-c2ccco2)cc1)C3	195093675	CYPOFYBINIXHML-ROBKAHHKSA-N	377.484	4.623	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2ccc(C#N)cc2)n1	299887040	YFIFTSHZYFVIKN-GUXCAODWSA-N	391.519	4.534	0	1	GJAF	
O=C1CCC[C@H](c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)CC1	586884492	NOQRDGBNZACRET-QMMMGPOBSA-N	375.188	4.961	0	1	GJAF	
N=c1[nH]c(-c2cccc(-c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)c2)cs1	587021519	MZEGNUOWYLOIIY-UHFFFAOYSA-N	378.354	4.924	0	1	GJAF	
N=c1nc(-c2ccccc2Cl)c(-c2nc3cccc(C(F)(F)F)c3[nH]2)c[nH]1	587061255	SUFIEQWYTRCHMK-UHFFFAOYSA-N	389.768	4.772	0	1	GJAF	
Cc1ccc2c3c(cc(-c4ccc5c(c4)NC(=O)CO5)nc13)-c1ccccc1C2=O	587098554	ZXEWOJJJRDJFHN-UHFFFAOYSA-N	392.414	4.753	0	1	GJAF	
Nc1ccc2c(c1)[C@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335869	MTGNQNYFAVIGGW-VWNXMTODSA-N	389.426	4.704	0	1	GJAF	
Cc1ccnc(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587339408	QELWIAOQIDUMKE-FYYLOGMGSA-N	377.415	4.595	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H](c3ccccc3)Oc3cc(O)ccc31)O2	587413194	QOYDZZYAPPSQIF-UPVQGACJSA-N	387.435	4.667	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1F)([C@H]1C[C@H]4CC[C@H]1C4)[C@@H](C2)C3=O	587428280	YTLSNYQOLQGHLV-CSDPJHLCSA-N	378.443	4.913	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OC4CCCC4)c(OC)c1)[C@@H](C2)C3=O	587441077	DUFNEGLNVMIYJS-SBUREZEXSA-N	380.440	4.514	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CC(=O)NC1CCCCCCC1)CC2=O	587470443	NGXJRXPFXURCAG-QHCPKHFHSA-N	387.520	4.688	0	1	GJAF	
Cc1ccc2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(O)nc2c1	587587533	OHDIFCMJQWUDAJ-REWPJTCUSA-N	399.402	4.657	0	1	GJAF	
CSc1ccc2c(c1)[C@]1(CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587611940	HQEJOTNIDIJSMT-REWPJTCUSA-N	390.460	4.917	0	1	GJAF	
O=C(O)Cc1c(-c2ccncc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587628267	QGTXAAUXYMBMQY-UHFFFAOYSA-N	388.267	4.895	0	1	GJAF	
CC(C)(C)OC(=O)Nc1c(CCCCC2OCCO2)[nH]c2cccc(F)c12	587634705	BPWVXWKGQMQVKO-UHFFFAOYSA-N	378.444	4.740	0	1	GJAF	
CC[C@@]1(c2ccnc(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587706261	PGVYNLLWUIOVSI-QGHHPUGFSA-N	383.692	4.824	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCc2ccc(O)cc2)N1	587835234	VTFVZIHGBDZKJL-BLVKFPJESA-N	378.285	4.676	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(C(C)(C)C)s2)N1	587852371	FZGGCALOCYXZFF-PSLIRLAXSA-N	383.330	4.966	0	1	GJAF	
CC(C)(C)OC(=O)C[C@@]1(C2CC2)c2ccsc2CCN1Cc1cccnc1	962998322	VDAATAAFWJKRGF-JOCHJYFZSA-N	384.545	4.539	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12CC[C@@H]2NC(=O)OCc1ccccc1	963237708	ZBJPJMCVLHNZDD-OUOWLKGYSA-N	378.516	4.627	0	1	GJAF	
CCC(=O)C[C@@]1(C2CC2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963818923	VCCZTWMUNBSIOG-VWLOTQADSA-N	388.511	4.867	0	1	GJAF	
CN(C)CCCNc1c2c(nc3ccc(Br)cc13)-c1ccccc1C2	1857565527	ZEKPIYWWSYBNBZ-UHFFFAOYSA-N	396.332	4.932	0	1	GJAF	
COc1ccc(CNCc2nc3cccc(OCC4CCCCC4)c3[nH]2)cc1	1857604127	BXNIQKVXNGSUKH-UHFFFAOYSA-N	379.504	4.820	0	1	GJAF	
CCO/C(O)=C1/C(C)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl	100381128	FFVFHTOPUHZSGD-LSVCFVEQSA-N	384.259	4.805	0	3	GJAF	in-vitro
C[C@@H](NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1)c1ccc(F)cc1	4050740	BZJQYSNNXDYCLC-VZPUWSDOSA-N	388.442	4.795	0	1	GJAF	
CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)NC[C@H](O)CC	4213323	ACGHPIRRULYDSC-SXSPYAJSSA-N	396.531	4.741	0	1	GJAF	
CC/C=C/C/C=C/C/C=C\C/C=C/C/C=C/CCCC(=O)OC[C@H](O)CO	29045313	DFRRSBYSSXKROX-WLWXOFLSSA-N	376.537	4.805	0	1	GJAF	
CCOC(=O)[C@H](C)Oc1ccc(N(C)c2cc3ccc(Cl)cc3cn2)cc1	29310026	OGZUHSQQIUZLPX-AWEZNQCLSA-N	384.863	4.987	0	1	GJAF	
Cc1[nH]c2ccccc2c1Cc1nc2c3c(ccc2c(C(=O)O)c1O)CCCC3	35087073	CMDMSVIPNPPSFN-UHFFFAOYSA-N	386.451	4.898	0	1	GJAF	
COc1cc(CNCc2coc(-c3ccc(C(F)(F)F)cc3)n2)cc(OC)c1	72186509	JOXPFOFLECVTJO-UHFFFAOYSA-N	392.377	4.667	0	1	GJAF	
Cc1noc2c1-c1sc(C)c(C)c1C(c1cccc(Cl)c1)=N[C@H]2CC(N)=O	96284460	SQIYJOFRHGQVTH-AWEZNQCLSA-N	399.903	4.749	0	1	GJAF	
CCc1nn(C)c(C2=N[C@@H](c3ccc(Oc4ccccc4)cc3)CO2)c1Cl	103169323	LJDQRPYYRQCNOL-GOSISDBHSA-N	381.863	4.946	0	1	GJAF	
Fc1ccccc1-c1c[nH]c2ccc(-c3nnc(N[C@H]4CCCNC4)s3)cc12	145374672	BGNRMTUXZUCPDO-AWEZNQCLSA-N	393.491	4.656	0	1	GJAF	
CCOc1cccc(F)c1[C@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)F)cc1	166926771	GBDLXRCWLRAXEF-SUMWQHHRSA-N	393.405	4.936	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1ccc2nc(C)sc2c1	167054263	IIJCZPFNFWZKOO-DYVFJYSZSA-N	396.512	4.732	0	1	GJAF	
COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CC[C@H](C(=O)O)CC3)cc12	226060846	PXXXFCKDYUCQQF-LBPRGKRZSA-N	384.382	4.785	0	1	GJAF	
O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3ccco3)n2)CC1	299827212	OCKOIJVAHMEKGM-JCNLHEQBSA-N	377.444	4.707	0	1	GJAF	
CCCOc1cc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2cc1Br	586903522	PSZLAUYOTBREJN-GUYCJALGSA-N	387.277	4.683	0	1	GJAF	
O=S(=O)(/C=C/c1nc2ccc(SC(F)(F)F)cc2[nH]1)c1ccccc1	586923944	BCUFWDQNSMFNME-CMDGGOBGSA-N	384.404	4.619	0	1	GJAF	
CCO[C@@H](C)c1nc(C)c(-c2nc3cc(Br)cc(F)c3[nH]2)s1	587013875	CWYKYRRAMSYUFD-QMMMGPOBSA-N	384.274	4.994	0	1	GJAF	
CCOc1cc(/C=C/c2nc3c(F)cnc(Cl)c3[nH]2)ccc1OC(F)F	587131406	ZYTONFBACMFZKZ-GQCTYLIASA-N	383.757	4.921	0	1	GJAF	
O=C(O)CCCOc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587521498	IBLDTGVBVDKWEI-OAQYLSRUSA-N	380.440	4.516	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCCC2)s1	587612304	LWAAIISEVPVZLQ-KNQAVFIVSA-N	393.464	4.757	0	1	GJAF	
COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1S	587614938	VWRFXUHVOCVALA-DENIHFKCSA-N	394.448	4.567	0	1	GJAF	
COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)cc1	587784204	FLYZHFFBSKGMHF-NWDGAFQWSA-N	378.325	4.664	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]nc2-c2ccccc2)N1	587795811	OQBKXUZJFNZKGU-NSPYISDASA-N	386.268	4.602	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)CC3(CCCC3)C2)N1	587817304	JRRIDZFJONQFHA-HXPMCKFVSA-N	380.301	4.631	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=S)N[C@H](C)C1CC1	587860293	SRKNKGIFRGIWOC-SNVBAGLBSA-N	384.332	4.777	0	1	GJAF	
Cc1ccccc1C(C)(C)c1nc2ccc(I)cc2[nH]1	587956017	XZOUJEFDQGXKGP-UHFFFAOYSA-N	376.241	4.802	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1ccc(Br)c(C)c1)N(C)[C@@H](C)C2	962644557	YTRDDNYZQSRKCM-ORAYPTAESA-N	390.321	4.741	0	1	GJAF	
Cc1ccc(-n2nnc([C@@]3(C)NCCc4cc(-c5ccccc5)ccc43)c2C)cc1	962666580	KLMLQZAVZASTRW-SANMLTNESA-N	394.522	4.960	0	1	GJAF	
O=C(c1ccc2ccccc2c1)n1nc(OCCN2CCCCC2)c2ccccc21	1857534705	TUBAWNFYITYAHA-UHFFFAOYSA-N	399.494	4.743	0	1	GJAF	
CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccc(F)cc1	1857615726	KPEUOETXWJNVJX-NTUHNPAUSA-N	382.431	4.970	0	1	GJAF	
CSc1nc(Nc2cccc(O)c2)c2cnn(C[C@H](C)c3ccccc3)c2n1	1857769023	UCAYUUMNGQYDBJ-AWEZNQCLSA-N	391.500	4.801	0	1	GJAF	
Cc1cccc(C)c1-c1cccc(COc2ccc(NC(=O)C(=O)O)cc2)c1	1857771199	ZSKWVVGOAZCFPQ-UHFFFAOYSA-N	375.424	4.573	0	1	GJAF	
C[C@@H]1CCC[C@H]1N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1	1911570422	FXTWTPQSOXVELW-MMACOIQUSA-N	399.332	4.981	0	1	GJAF	
CC(C)=C[C@@H](O)CC(C)=CC[C@H](O)C(C)=CCOc1ccc2ccc(=O)oc2c1	2356590014	BEXXMQMYZNOIOC-IRLDBZIGSA-N	398.499	4.533	0	1	GJAF	
COc1ccccc1-c1onc(C(C)(C)C)c1C(=O)NCc1ccccc1F	776235	KNJDROZBJPBNEW-UHFFFAOYSA-N	382.435	4.717	0	1	GJAF	
Cc1cc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc2[nH]1	14977268	VWRDBVHONGAOAW-KRWDZBQOSA-N	379.456	4.829	0	1	GJAF	
COc1cccc2c1CCC[C@H]2CCCN1CCN(Cc2ccccc2)CC1	22938193	UOHLLQFAMONHJJ-QFIPXVFZSA-N	378.560	4.713	0	1	GJAF	
Cc1nc2ccnn2c(-c2ccc(Cl)c(Cl)c2)c1C(=O)N1CCCCC1	40981067	RRUHOGHNGZYMJJ-UHFFFAOYSA-N	389.286	4.638	0	1	GJAF	
NC(=O)c1ccc2c(c1)CCCN2c1cccc(CNCCC2=CCCCC2)c1	66263590	TWMQOWPVAYQCMJ-UHFFFAOYSA-N	389.543	4.850	0	1	GJAF	
COc1ccc(SC[C@H](O)Cn2c3c(c4ccccc42)CCCC3)c(OC)c1	84705055	RCJAPRRZVQJSGX-MRXNPFEDSA-N	397.540	4.691	0	1	GJAF	
CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(C2CC2)c1C	95555113	JSNBZJXRGPKEHD-UHFFFAOYSA-N	396.575	4.923	0	1	GJAF	
Cc1nnc([C@H](Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1	95602089	OAJMPDYBXZJAMJ-IBGZPJMESA-N	394.906	4.686	0	1	GJAF	
O=C(c1ccc(F)cc1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(/C=C/c2ccccc2)cc1	100106474	YBMAYNUYCALJHZ-SOTXCSMQSA-N	398.481	4.576	0	1	GJAF	
O[C@H]1CN2CCCC/C=C\CCC3=C[C@H]4CN5CCC/C=C\CCC[C@](C2)([C@@H]14)[C@H]35	140614921	RAKIOMSIKLAZMR-GLEHWMKISA-N	396.619	4.547	0	1	GJAF	
O=C(NC1CC1)c1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1	145499062	AWQKGRZAIHILJV-GOSISDBHSA-N	392.480	4.894	0	1	GJAF	
C[C@H]1[C@H]2Cc3cc(Cl)c(O)c(Cl)c3[C@]1(C)CCN2C(=O)C1CCCC1	201097744	QMXDLYKESGXGGN-BGFJZZDESA-N	382.331	4.940	0	1	GJAF	
CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2C=C(CCCCC(=O)O)C[C@H]21	207683989	BPNIWRLPDMCZPC-OPQRSVMQSA-N	378.553	4.708	0	1	GJAF	in-vitro
O=c1cc(CO)oc([C@H](c2ccc3ccccc3c2)c2c[nH]c3ccccc23)c1O	299827037	FPADFFFDWBYWKH-HSZRJFAPSA-N	397.430	4.652	0	1	GJAF	
COc1cc2nc(C(C)(C)Oc3ccc(Br)cc3)[nH]c2cc1F	586997371	WHKJWRJMFIEUPO-UHFFFAOYSA-N	379.229	4.787	0	1	GJAF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2cnccc2[nH]1	587086323	FUQLFGKGASFJMS-SREVYHEPSA-N	384.270	4.988	0	1	GJAF	
COc1ccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2c1	587166647	YTHGMGOPHMHXHD-UHFFFAOYSA-N	378.432	4.678	0	1	GJAF	
C[C@]1(c2ccc3[nH]ncc3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587346071	KZXQSFBDHBHXSO-FYYLOGMGSA-N	388.398	4.682	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCCc3c[nH]cc32)[C@@H]1c1ccc(F)cc1	587348187	QTCHHYQOESVJEK-FYYLOGMGSA-N	377.415	4.840	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn(Cc3ccccc3Cl)c1C)O2	587377060	GQODEZXUYYDGGE-FQEVSTJZSA-N	395.890	4.799	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(O)cc1)(c1ccccc1O)CC2=O	587489743	OTDYZWKDSSWVDX-XMMPIXPASA-N	390.435	4.665	0	1	GJAF	
O=Cc1ccc(OCCc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1	587566246	CFUIFNKIOYMNPP-UHFFFAOYSA-N	384.741	4.549	0	1	GJAF	
C[C@@]1([C@H]2C[C@@H]2c2cccs2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587615047	VECOXXRHZGLJAJ-YGNCGHNISA-N	378.449	4.978	0	1	GJAF	
CCOC(=O)Cc1[nH]c2cc(F)ccc2c1-c1cc(F)c(Cl)nc1Cl	587634537	JBDCEHFUQGVICL-UHFFFAOYSA-N	385.197	4.921	0	1	GJAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1C(=S)c1ccccc1	587658212	LNSVAMVMZOWNGO-UHFFFAOYSA-N	378.403	4.566	0	1	GJAF	
COc1cccc(Cl)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587692094	JOPWGUGLOUJVMA-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(F)c(F)cc2F)N1	587718688	NXWQYXUWUZJVMP-QPFGOUBPSA-N	388.202	4.803	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2C2(CC(C)(C)N(C)C(C)(C)C2)N1	587759155	DZLSJESXRUDORK-LBPRGKRZSA-N	383.349	4.601	0	1	GJAF	
CC(=O)c1c(C)[nH]c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587792095	OITWNAXHNHKSEU-AYLIAGHASA-N	393.300	4.533	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C2=Cc3ccccc3OC2)N1	587836839	XWAZCNBCWWMCQN-FKIZINRSSA-N	388.280	4.814	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(-c3ccco3)s2)N1	587856312	XORITGPPIABWAG-FVMDXXJSSA-N	393.281	4.928	0	1	GJAF	
COc1ccc(OC(C)(C)C)n1-c1nn(COc2ccccc2F)cc1Cl	587945214	IXEZOQZUWJLCOT-UHFFFAOYSA-N	393.846	4.689	0	1	GJAF	
COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)nc(-c3ccncc3)n12	653785024	VEYWHNZHTOXBLT-UHFFFAOYSA-N	399.429	4.771	0	1	GJAF	
O=c1onc2n1-c1ccccc1S[C@@]2(OCC1CCCCC1)c1ccccc1	653888028	MLBBYHYNDPKELT-QFIPXVFZSA-N	394.496	4.729	0	1	GJAF	
O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCSc2ccccc21	1772655923	WOEXWJXMMXNZCN-UHFFFAOYSA-N	398.509	4.520	0	1	GJAF	
COc1cccc(-c2ccc(C(=O)NCCc3c(C)[nH]c4ccccc34)nc2)c1	1857552507	FSAHMHQHUYZTBI-UHFFFAOYSA-N	385.467	4.519	0	1	GJAF	
COc1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccc(F)cc2)cc1	199730647	AKMFWGUZCJGCIV-QHCPKHFHSA-N	399.425	4.974	0	3	GJAF	
CN(C(=O)Cc1c(OCCN2CCCC2)ccc2ccccc12)C1CCCCC1	598512	BYITXUHTWHZPHI-UHFFFAOYSA-N	394.559	4.648	0	1	GJAF	
CCc1cc(-c2cc(NC(=O)[C@@H]3Cc4ccc5ccccc5c4C3)[nH]n2)ccn1	3951900	MYKLSWAEPUDUOD-GOSISDBHSA-N	382.467	4.541	0	1	GJAF	
c1nc2c(NC3CCCCCC3)nc(Nc3ccc4ncsc4c3)nc2[nH]1	13985259	BWTOKAUNTZLCSV-UHFFFAOYSA-N	379.493	4.841	0	1	GJAF	
CCc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)c(OC)c1	14977051	RBIDPFUSXWXMEN-SFHVURJKSA-N	384.472	4.610	0	1	GJAF	
O=C(Nc1cccc(Br)c1)c1cccc2[nH]c(-c3ccncc3)nc12	28335123	FUMOQVHIKNTLMG-UHFFFAOYSA-N	393.244	4.640	0	1	GJAF	
COc1cc(NCCCCCCN2C[C@H](C)O[C@@H](C)C2)c2nccc(C)c2c1	29561430	LBKDDFIUFDHNJA-OALUTQOASA-N	385.552	4.633	0	1	GJAF	
CCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2cccc(OC)c2C1	34801024	RMGYTGHXLUNSGI-SFHVURJKSA-N	382.479	4.574	0	1	GJAF	
CC(C)c1ccccc1Sc1c(O)cc(-c2cccc(C(=O)O)c2)oc1=O	36124573	IXAMQLRUTWOTON-UHFFFAOYSA-N	382.437	4.985	0	1	GJAF	
Cc1ccc(S(=O)(=O)c2c(N)c3cc(F)ccc3c3sc(C)nc23)cc1	84739172	YMOZZLRODPREGM-UHFFFAOYSA-N	386.473	4.620	0	1	GJAF	
CCCCCOc1cc(C(=O)OC2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc2n1	100643286	PCOMLXZNQJJKOS-IRXDYDNUSA-N	382.504	4.586	0	1	GJAF	
Cc1ccc(-n2c(=O)[nH]cc(Cc3ccc(Cl)c(Cl)c3)c2=N)cc1Cl	101046266	VGRUVYYTRVQNOI-UHFFFAOYSA-N	394.689	4.504	0	1	GJAF	
CCCCSc1nc2n(n1)[C@@H](c1ccc(C)cc1)/C(=C(/O)OCC)C(C)=N2	104060347	CVFSIPKDEIPNCL-HMNTXPNISA-N	386.521	4.980	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@@H](c2cccs2)[C@H]1C(=O)Nc1ccc(F)c(Cl)c1	169724278	PGIBSYNUCQPZHX-HOTGVXAUSA-N	388.855	4.757	0	1	GJAF	
C[C@@H](CCCCC(=O)O)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586989996	HJALFAWQBOXTAX-ZDUSSCGKSA-N	375.424	4.900	0	1	GJAF	
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(Br)cc2[nH]1	587078801	BOEKZXLGKOOLLU-CYBMUJFWSA-N	389.684	4.703	0	1	GJAF	
NC(=O)c1cccc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c12	587141665	ZJJIGIZWLNVMQK-UHFFFAOYSA-N	395.434	4.899	0	1	GJAF	
CCc1oc2ccc(C(C)=O)cc2c1[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587456410	UVSVLKYZMABJPQ-OSPHWJPCSA-N	390.435	4.869	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCSCC3)s1)CC2=O	587494525	MECGEDFGGMKOCK-QGZVFWFLSA-N	389.542	4.666	0	1	GJAF	
CCOC(=O)c1[nH]c2c(c1C)[C@@]1(CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587527977	VNSZCHLXXCWSPM-XMMPIXPASA-N	393.483	4.576	0	1	GJAF	
CN(C)c1cccc(Cl)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587541012	CVNSNWVKBUWDHL-KNQAVFIVSA-N	395.842	4.815	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1cccnc1	587589490	XBEMRPCOHGLIMG-WIOPSUGQSA-N	395.414	4.693	0	1	GJAF	
Cc1c(-c2ccc(Cl)c(Br)c2)[nH]c2ccc(S(C)(=O)=O)cc12	587649093	PMIZEHLSKAGNLK-UHFFFAOYSA-N	398.709	4.963	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2oc3ccccc3c2N)N1	587747809	SAPZSBINIHTZMZ-OVWNDWIMSA-N	389.268	4.714	0	1	GJAF	
Cc1ccc2oc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cc2n1	587780032	XSEBKOWLZMLOBH-NSPYISDASA-N	389.268	4.836	0	1	GJAF	
COc1ccc2oc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2c1	587835623	WSIBSGAHGOLGAH-GIGQVBGESA-N	390.252	4.967	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=S)N[C@@H](C)C1CC1	587860292	SRKNKGIFRGIWOC-JTQLQIEISA-N	384.332	4.777	0	1	GJAF	
COc1ccc([C@H](c2ccccc2)c2nc3c(Br)ccnc3[nH]2)cc1	587931658	CIFFCUSXGYZSGC-KRWDZBQOSA-N	394.272	4.909	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1ccc(Oc3ccccn3)cc1)N(C)[C@@H](C)C2	962559247	BPWDJLYNSDAIPI-UPCLLVRISA-N	390.483	4.857	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1cnc(-c3ccc(C)o3)s1)N(C)[C@H](C)C2	962640993	XRNGNVOFOCCMJR-BLVKFPJESA-N	384.501	4.695	0	1	GJAF	
Cc1ccc(-c2cc3ncccc3c3cc(C(=O)NC4CCCCC4)nn23)cc1	1857561242	HIJILNXFMYUUTL-UHFFFAOYSA-N	384.483	4.920	0	1	GJAF	
CC=C(C)[C@H](O)[C@H](C)C=C(C)C=CC=CC=CC=C(C)C(=O)N[C@H](C)COC	2356574743	LVYNFVWIKWLONP-ZLNRFVROSA-N	387.564	4.662	0	1	GJAF	
CCOC(=O)[C@@H](C(C)C)N1C(=O)[C@H](C)S[C@@H]1c1ccc(-c2ccccc2)cc1	26968709	LHUSIXKOKHBCOS-SAWYMBPVSA-N	397.540	4.904	0	1	GJAF	
O[C@H](c1nc2cc(Cl)c(Cl)cc2n1Cc1ccccc1)C(F)(F)F	28817558	BPYAVYVQHANESY-CQSZACIVSA-N	375.177	4.987	0	1	GJAF	
Fc1ccc(Br)cc1-c1nc(Nc2ccccc2)c2nccnc2n1	28822251	MGJCCBWAVQZBBN-UHFFFAOYSA-N	396.223	4.732	0	1	GJAF	
O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccccc2c1	40915622	BYIJMJCEMYCATI-UHFFFAOYSA-N	396.809	4.649	0	1	GJAF	
CC1CCN(C(=O)c2ccc3cc(OCC[C@@H]4CCCN4C)ccc3c2)CC1	43018775	BGOMQIUNKLIQLP-QFIPXVFZSA-N	380.532	4.575	0	1	GJAF	
Oc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3	73199633	YLZBDJILWFIFDQ-WBWMCNGVSA-N	396.534	4.634	0	1	GJAF	
Cn1c(-c2cccc(F)c2)cc2c(Nc3ccc(S(C)(=O)=O)cc3)nccc21	82078228	QXOGJKQCSOFVFW-UHFFFAOYSA-N	395.459	4.527	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1cccs1)n2CCN1CCCCC1	82186607	FOPSTDCMBHFXBX-UHFFFAOYSA-N	398.580	4.643	0	1	GJAF	
C[C@H]1CCCCN1c1cc2nc(-c3ccccc3)nn(-c3ccccc3)c-2cc1=O	95574698	ZTVXLBNVCCLBOX-SFHVURJKSA-N	396.494	4.778	0	1	GJAF	
COc1cccc(C(=O)Nc2nc3ccc4nc(NC(C)C)sc4c3s2)c1	96929300	CSWVCDMWQJVITB-UHFFFAOYSA-N	398.513	4.987	0	1	GJAF	
FC(F)Oc1ccc(Cl)cc1[C@H]1C=C(c2cccs2)Nc2ncnn21	102799835	SRRVBFUSLNVGMU-GFCCVEGCSA-N	380.807	4.650	0	1	GJAF	
CN(C)C(=O)O[C@@H](c1cnccc1Br)c1cccc2ccccc12	103198783	XZLGPVAQAOUJKX-GOSISDBHSA-N	385.261	4.785	0	1	GJAF	
c1cnc(O[C@H]2C[C@H](Nc3ccc4ccccc4n3)C2)c(C2CCOCC2)c1	147009058	WMQSHTSQXBAWMU-KDURUIRLSA-N	375.472	4.546	0	1	GJAF	
CN(CC[C@H](c1ccc(Cl)c(Cl)c1)N1CCOCC1)Cc1ccccc1	148949736	CUPOAMXQXTXPSU-OAQYLSRUSA-N	393.358	4.889	0	1	GJAF	
CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Oc3cccnc3)c2cn1	165248920	GKHZEESTUIUGRF-UHFFFAOYSA-N	385.427	4.626	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)c3)C2)cc1	209119590	XVQXVSNZZJPBTI-VBKZILBWSA-N	392.421	4.560	0	1	GJAF	
CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3ccc(F)c4occc34)CC2)CC1	261170118	SUATVGXCTNKNQW-UAPYVXQJSA-N	386.511	4.836	0	1	GJAF	
Clc1ccc(Br)cc1-c1nc2cc3c(cc2[nH]1)OCCCO3	314254682	LDKRJEIQXAUNMU-UHFFFAOYSA-N	379.641	4.807	0	1	GJAF	
O=C1CCC[C@H](c2nc3cc(Br)c(Br)cc3[nH]2)CC1	586884965	SJBMLEKBJZFYPT-QMMMGPOBSA-N	386.087	4.705	0	1	GJAF	
FC(F)(F)c1nn(CCc2nc3c(Cl)ccnc3[nH]2)c(C2CC2)c1Cl	587116977	OAVIUJMTSPSRHQ-UHFFFAOYSA-N	390.196	4.600	0	1	GJAF	
O=C(O)c1cccc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c12	587121692	DQOGWWSHBDOSNY-UHFFFAOYSA-N	382.363	4.593	0	1	GJAF	
CC(C)(C)c1ccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1	587150945	VUQNHVOJJNQIQB-CQSZACIVSA-N	383.442	4.655	0	1	GJAF	
COc1ccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2n1	587159821	VALCPLOMOOHXMK-SFHVURJKSA-N	383.810	4.927	0	1	GJAF	
CC[C@]1(c2ccc(C(F)(F)F)c(F)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587418766	CLTZTXMPNYVFJD-AUUYWEPGSA-N	380.337	4.906	0	1	GJAF	
COc1ccc(-c2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)s2)cc1	587453683	YLFIHWWUTQYMRM-OPAMFIHVSA-N	378.449	4.921	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccc(O)cc1O)CC2=O	587487592	GRMDLSSKISECDH-DEOSSOPVSA-N	390.435	4.665	0	1	GJAF	
O=C1C[C@@H](C(=O)c2cccc(Br)c2)Oc2c1ccc1c2CCCC1	587495695	FPFUOAZGGYXWRT-SFHVURJKSA-N	385.257	4.545	0	1	GJAF	
CC[C@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587598483	BDZUJVMVPKUCED-NFBKMPQASA-N	376.408	4.668	0	1	GJAF	
COc1ccc([C@@]2(C(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587599226	DGZBSSMIYKZGBR-XUZZJYLKSA-N	390.435	4.914	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)ccnc2Cl)N1	587703843	HNLWYLPOMNDRLP-UOWDBTKRSA-N	390.083	4.914	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2nccc3ccccc23)N1	587774106	LKABDKQTFJNESM-ODXCJYRJSA-N	385.280	4.934	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCNc1ccccc1	587862836	YFNBQBAGZKZKQL-UHFFFAOYSA-N	389.377	4.720	0	1	GJAF	
CC(C)(C)Oc1cc(-c2ccccc2)c(O)n1-c1n[nH]c(-c2ccccc2F)n1	587944782	FNZHAZFLWZYDMF-UHFFFAOYSA-N	392.434	4.951	0	1	GJAF	
c1ccc(CNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)nc1	618012529	MREHETHYKPVGAA-UHFFFAOYSA-N	382.511	4.989	0	1	GJAF	
Cc1ccnc2c1CCN[C@@]2(CCCCCC(=O)O)c1ccc(C(C)C)cc1	963070935	IAMAPWSTZFWCGI-DEOSSOPVSA-N	380.532	4.938	0	1	GJAF	
COc1ccccc1NC(=O)COc1cc(C)nc2ccc(C(F)(F)F)cc12	1772602412	DMSXBRLMWRWTEE-UHFFFAOYSA-N	390.361	4.588	0	1	GJAF	
c1ccc(N2CCN(CCCOc3cccc4[nH]c5ccccc5c34)CC2)cc1	1911572617	AICURCPXKFTXPV-UHFFFAOYSA-N	385.511	4.912	0	1	GJAF	
CC1=C[C@H](CNC(=O)C2CC2)[C@H](C(C)C)C[C@@H]1Cc1nc2cccc(C)c2[nH]1	2356286578	GTGQDMHPXDOIIM-AQNXPRMDSA-N	379.548	4.795	0	1	GJAF	
c1ccc(CN2CCC(CCNc3ccc(-c4cccs4)nn3)CC2)cc1	13863645	WSZHFFCYLLGKSP-UHFFFAOYSA-N	378.545	4.919	0	1	GJAF	
N=C(N)c1ccc2cc([C@H]3C[C@@H]3c3ccccc3)cc(Nc3ncccn3)c2c1	28366552	CZRSUKWCMUIVJO-WOJBJXKFSA-N	379.467	4.929	0	1	GJAF	
CC[C@@]1(CCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccccc21	29053475	KRSDCIBISBBCBU-QHCPKHFHSA-N	397.950	4.542	0	1	GJAF	
COc1ccc(-c2nc3sc(Cc4noc5ccccc45)nn3c2N=O)cc1	43120470	XXMCTWQNJXNRDJ-UHFFFAOYSA-N	391.412	4.596	0	1	GJAF	
Cc1ccc(C(=O)c2nc(N[C@@H](C)c3ccccn3)nc3ccsc23)s1	48998848	HCLCMAAQZWVUMV-LBPRGKRZSA-N	380.498	4.860	0	1	GJAF	
O=C(O)CN1C(=O)[C@H](Sc2c(Cl)cccc2Cl)CCc2ccccc21	53229281	HLIMFNHZETYUFE-OAHLLOKOSA-N	396.295	4.518	0	1	GJAF	
O=C1CS[C@@H](c2cccs2)N1CCNc1ccnc2cc(Cl)ccc12	72106138	RKNPUSFPDZCFJT-SFHVURJKSA-N	389.933	4.636	0	1	GJAF	
Cc1ccccc1-n1cc(-c2ccccc2)c(-c2ccc3c(c2)NC(=O)CO3)n1	72118709	MEQAHLHAIYIMIL-UHFFFAOYSA-N	381.435	4.846	0	1	GJAF	
CCCCNc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2ccc(F)cc2)n1	82136239	CJSZTMARFHAABL-HNAYVOBHSA-N	384.499	4.803	0	1	GJAF	
O=c1cc(CN(c2cccc(Cl)c2)c2cccnn2)c2ccc(F)c(F)c2[nH]1	82152059	XDJFUQCMFHVESU-UHFFFAOYSA-N	398.800	4.588	0	1	GJAF	
CC(C)C[C@@H]1C[C@@]2(CC[C@]3(C(C)C)C[C@@H]23)Oc2c(C=O)c(O)c(C=O)c(O)c21	100772654	DRQVGVASTZKOLP-JNSQDOHPSA-N	386.488	4.830	0	1	GJAF	endogenous,in-man
COc1cccc(OC)c1[C@@H]1CCCC(=O)N1Cc1cc(-c2ccccc2)on1	167155194	GEDIFPHDSNDKNV-SFHVURJKSA-N	392.455	4.613	0	1	GJAF	
Cc1c(F)ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c12	586966164	IFNUGVKKYSTDHC-UHFFFAOYSA-N	393.491	4.820	0	1	GJAF	
Fc1c(Cl)cc2nc(-c3nc(Br)ccc3Cl)[nH]c2c1F	587005404	VLOWBEFNXVBKFP-UHFFFAOYSA-N	378.991	4.972	0	1	GJAF	
FC(F)(F)Oc1ccc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2c1	587008583	ZAIRFOWOTGVXFM-UHFFFAOYSA-N	397.154	4.767	0	1	GJAF	
Cc1nc(Br)sc1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587010834	HQQNQWVXYBNCGU-UHFFFAOYSA-N	380.164	4.915	0	1	GJAF	
NC(=O)c1ccc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c2c1	587015414	OSUGGHQZAXLEKJ-UHFFFAOYSA-N	389.267	4.759	0	1	GJAF	
Oc1cccc2nc(-c3cccc(N=c4[nH]c(-c5ccccn5)cs4)c3)[nH]c12	587021061	INCONGHSSGKHAV-UHFFFAOYSA-N	385.452	4.620	0	1	GJAF	
N=c1[nH]c(-c2cccc(-c3nc4ccc(OC(F)(F)F)cc4[nH]3)c2)cs1	587021096	HXPATJNYTFYHEG-UHFFFAOYSA-N	376.363	4.665	0	1	GJAF	
Cc1nccc2[nH]c(-c3cccc(N=c4[nH]c(-c5ccccn5)cs4)c3)nc12	587022527	ZRYZOPOZOOHKTL-UHFFFAOYSA-N	384.468	4.617	0	1	GJAF	
Oc1nncc2nc(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)[nH]c12	587074129	SZVXBHGDYOLCSU-VBKFSLOCSA-N	376.847	4.885	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)CC(=O)C[C@@H]4c1ccco1)-c1ccccc1C2=O	587101395	MTYXIHTYAHQQFM-GOSISDBHSA-N	379.415	4.995	0	1	GJAF	
COc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c(O)c1OC	587107326	QWMBPRAXWIOPNA-UHFFFAOYSA-N	383.403	4.836	0	1	GJAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(Cl)c(C)c2[nH]1	587112585	LNWTVSFOLZLHPT-GOSISDBHSA-N	395.812	4.943	0	1	GJAF	
Cc1c(-c2nc3c(Br)ccnc3[nH]2)cc(-c2ccc(F)cc2)n1C	587166256	WCSDDPGENHKXTL-UHFFFAOYSA-N	385.240	4.840	0	1	GJAF	
Clc1cc(I)cc(-c2nc3ccnc(Cl)c3[nH]2)c1	587182353	IGKOYCQQBMPNNS-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3ccncc32)[C@H]1c1ccc(F)cc1	587348162	QQPSSQVNXMPJKR-JTHBVZDNSA-N	375.399	4.517	0	1	GJAF	
CC(C)(CC(=O)O)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350041	HFTLBJIHLFLFPD-KNQAVFIVSA-N	386.419	4.540	0	1	GJAF	
Cc1cccc2c1OCC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587359027	QZLPRJQYYBERQT-XUZZJYLKSA-N	390.410	4.877	0	1	GJAF	
C[C@]1(c2ccc(C=O)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587373244	HTLAANBTZMBFHV-PZJWPPBQSA-N	382.412	4.680	0	1	GJAF	
COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CN(C(C)C)C(C)C	587388180	XGYPPOTZSMDPFQ-HSZRJFAPSA-N	396.531	4.911	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](/C=C/N(C)C)(c1cc(F)cc(F)c1)CC2=O	587465865	HMMSJDMXZMAISC-HYGBKTPJSA-N	387.426	4.559	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(C)nn(C)c1Oc1ccccc1)CC2=O	587474962	ITSYWHMHDCDLPY-FQEVSTJZSA-N	392.455	4.885	0	1	GJAF	
C[C@@H]1CSc2ccccc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587617245	JKPYSSHZFHWTSS-HCVAFPHWSA-N	390.460	4.991	0	1	GJAF	
CC[C@@H](C)c1ccc2[nH]c(CNC(=O)OCc3ccccc3)c(C(=O)OC)c2c1	587643018	QQBZBALDOYPLBZ-OAHLLOKOSA-N	394.471	4.894	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N)cc2Cl)N1	587700578	ZJUIYYBRJLARIQ-XLFHBGCDSA-N	383.692	4.622	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnc(C(F)(F)F)c2)N1	587723274	WJIIZPQIDCGQLY-ANRSDYALSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(N)cc2)(C(C)(C)C)N1	587747763	RXQNWCZKPXFSNV-FKIZINRSSA-N	391.328	4.994	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]2c2ccccn2)N1	587769509	GOGTVTAVRYBXQW-BBEGDGIKSA-N	375.285	4.680	0	1	GJAF	
Cc1ccc2c(c1)[C@@]1(CCCO2)N[C@H](C)Cc2cc(Br)c(F)cc21	587834816	MJCRATBOEVUKQG-XCLFUZPHSA-N	390.296	4.847	0	1	GJAF	
COc1ccc(/C=C\Cc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c(OC)c1	587930256	RTNIFOZMXPHHPX-ARJAWSKDSA-N	380.341	4.994	0	1	GJAF	
CCCN(CCC)C(=O)c1cc2c(C(=O)OC(C)(C)C)ncn2c2ccccc12	653827933	QCFPBAGRTZUDBJ-UHFFFAOYSA-N	395.503	4.705	0	1	GJAF	
COc1cc2ccccc2cc1[C@@H]1c2c(ccc(OC)c2OC)C[C@H](C)N1C	962627125	ORBYEBRCNPFQMD-NPMXOYFQSA-N	377.484	4.831	0	1	GJAF	
CCOC(=O)c1ncc(Cl)cc1[C@]1(C)N[C@H](CC)Cc2c1[nH]c1ccccc21	962952042	PQGRNGNGOODNTJ-PEBXRYMYSA-N	397.906	4.581	0	1	GJAF	
COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3C(=O)C[C@H]21	1857599661	DYWGHWWGHQMUBE-YMPZKCBVSA-N	386.488	4.559	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)O[C@@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1	205706215	VAUXEHYRYJCSKO-JNAXZKDPSA-N	376.884	4.602	0	3	GJAF	
CC(C)(C)c1ccc(CNC(=O)[C@]2(C)CON=C2c2cccc(Cl)c2)cc1	2471122	UOFVPVDALQFEQD-JOCHJYFZSA-N	384.907	4.695	0	1	GJAF	
Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1	13560494	OFFQUPKDTOZERU-UHFFFAOYSA-N	397.482	4.829	0	1	GJAF	
Cc1nc(C(F)(F)F)sc1CSc1ccc2c(ccn2CC(=O)O)c1	28822723	SBRYXHXGTIWXKI-UHFFFAOYSA-N	386.420	4.802	0	1	GJAF	
CCSc1c(C)on(C(=O)N(c2cccc(C(F)(F)F)c2)C(C)C)c1=O	39061290	ZWDKTEQLSIZDHO-UHFFFAOYSA-N	388.411	4.764	0	1	GJAF	
CN1CC[C@H](n2cc(S(=O)(=O)c3cccc4ccccc34)c3ccccc32)C1	49033560	FXHPFKQLFZFAMD-SFHVURJKSA-N	390.508	4.504	0	1	GJAF	
CCC(=O)Oc1cc2c(c(OC(=O)CC)c1)C(=O)O[C@H](C)CCCCCCC2	66111980	NXPNFPYSNSBNCP-OAHLLOKOSA-N	390.476	4.759	0	1	GJAF	
C[C@H](c1c[nH]c2ccc(I)cc12)N(O)Cc1ccccc1	71332613	CJWJMVXMLUGLHW-GFCCVEGCSA-N	392.240	4.725	0	1	GJAF	
CCCCCCCC[C@H](C)C(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@@]2(C)OC1=O	85948012	HEDXHFZUZSYLJP-IZHWHUGBSA-N	398.499	4.881	0	1	GJAF	biogenic
C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(CN)cc4)n[nH]c2-3)CC1	101115309	PWBSAEUXFXJHPK-NBEIKUQISA-N	386.543	4.775	0	1	GJAF	
CCOC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@H]1c1ccc(OC)c(O)c1	103232729	NQNPADYBSLRQJI-QFIPXVFZSA-N	390.435	4.915	0	1	GJAF	
O=c1cc(-c2ccc(O)cc2)oc2cc(OCc3ccc(F)cc3)cc(O)c12	169352817	FWOOGPCZLWYLMW-UHFFFAOYSA-N	378.355	4.589	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@H](c2ccccc2)[C@H]1C(=O)Nc1ccc(F)c(Cl)c1	169724255	HVZRBLSNGKQSDS-ROUUACIJSA-N	382.826	4.695	0	1	GJAF	
Cc1ncccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12	201105561	ODDIZXNBPIGTFD-UHFFFAOYSA-N	376.847	4.958	0	1	GJAF	
CN(c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1)C1CCCCC1	205433731	KOCTTWWLWSUHNQ-UHFFFAOYSA-N	379.435	4.903	0	1	GJAF	
CCOC(=O)c1cc(Br)c2[nH]c(-c3ccoc3C3CC3)nc2c1	586901524	MCSBYJJWAJWUPR-UHFFFAOYSA-N	375.222	4.640	0	1	GJAF	
COc1cc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc(Cl)c1OCC(C)C	587046560	VUQGSSCCTFKEPR-UHFFFAOYSA-N	392.814	4.764	0	1	GJAF	
COC(=O)c1cc2[nH]c(-c3ccc(-c4cc(Cl)ccc4Cl)o3)nc2cn1	587051614	PZYJDMNXOORDIY-UHFFFAOYSA-N	388.210	4.978	0	1	GJAF	
Cc1ccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc2c1C	587063902	CUGKISUNCLYYEV-UHFFFAOYSA-N	393.874	4.741	0	1	GJAF	
N[C@]1(c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)C[C@@H]1c1ccccc1F	587157063	RPIJLVQDZRJYIV-JDNHERCYSA-N	385.748	4.596	0	1	GJAF	
C[C@@]1(c2cnc3ccoc3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587344563	HAUJONKHSNETSG-GGAORHGYSA-N	389.382	4.947	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(F)ccc(Cl)c1Br)O2	587383406	ZVYKNSJUMWGJFC-ZDUSSCGKSA-N	384.632	4.839	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn(-c3ccc(F)cc3)c1Cl)O2	587385882	WACFRTIGIMOCNY-QGZVFWFLSA-N	385.826	4.570	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc4c(c1)CCN4Cc1ccccc1)[C@@H](C2)C3=O	587442298	ICKMTTVLPOETOH-HFZDXXHNSA-N	397.474	4.747	0	1	GJAF	
CC1(C)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1Cc1ccccc1	587517914	XBQRYQOFMKXKBE-VWLOTQADSA-N	375.512	4.954	0	1	GJAF	
CCOC(=O)c1[nH]c(C)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587525053	LWMVROIPFUMXJN-HSZRJFAPSA-N	381.472	4.568	0	1	GJAF	
C[C@](Cl)(c1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587546278	VKYOTEHXZOYSSS-NYVOZVTQSA-N	380.827	4.877	0	1	GJAF	
Cc1cc(CC[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C)n1	587767904	BSCDGOKWDATYKV-GUYCJALGSA-N	377.301	4.808	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2CCOc3ccccc32)N1	587832238	BAZDOHZECOJWQV-CILWKZBWSA-N	376.269	4.730	0	1	GJAF	
CCc1nc2c(s1)[C@@]1(CCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587859378	WJOGZVBUGVYORM-MGNBDDOMSA-N	395.341	4.721	0	1	GJAF	
O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(CCCCCCC2(F)F)N1	962692445	DZTIRMMOQJGSKF-GDBMZVCRSA-N	395.343	4.628	0	1	GJAF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@]2(c1ccccc1)c1ccncc1	962709336	NRQCKFZKEQDWIM-HYBUGGRVSA-N	390.527	4.876	0	1	GJAF	
Fc1ccc2nccc([C@H]3c4cccc(F)c4CCN3[C@H]3CCSC3)c2c1	962719215	VINXSHGVZSWWHM-OYHNWAKOSA-N	382.479	4.966	0	1	GJAF	
Cc1ccccc1[C@@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962953483	ITHFGZCOPBWNFH-HXUWFJFHSA-N	375.434	4.929	0	1	GJAF	
COc1ccc2nc([C@@H]3c4ccsc4CCN3Cc3cccnc3)sc2c1	963000686	WMRQWGBMXFRBGB-FQEVSTJZSA-N	393.537	4.909	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@@H](c3c(Cl)ccc(Cl)c3Cl)c3cccc1c32	963017650	DDAOPUJLQSAXIM-DYBLOJMWSA-N	381.690	4.790	0	1	GJAF	
CCOC(=O)[C@H]1CC[C@]2(NCCc3c(Cl)cc(Cl)cc32)c2ccccc21	963103640	GDBJWOXOPFVYQA-BTYIYWSLSA-N	390.310	4.823	0	1	GJAF	
CCn1cc(C(=O)Nc2ccc3n[nH]cc3c2)c2ncc(-c3ccccc3)cc21	1857555848	HHKOWLWNSSMNIO-UHFFFAOYSA-N	381.439	4.852	0	1	GJAF	
C[C@H](C(=O)Nc1ccc2c(c1)COC2=O)c1ccc(-c2ccccc2)c(F)c1	1857763800	LXAJCCGHDHNELZ-AWEZNQCLSA-N	375.399	4.905	0	1	GJAF	
O=C(O)c1ccc2c(C(=O)c3ccccc3)cc(C(=O)c3ccccc3)c-2cc1	1857764864	ZWHRVBXXCAZNDE-UHFFFAOYSA-N	380.399	4.952	0	1	GJAF	
CCC(Br)=CC=C[C@@H]1C[C@@H]2O[C@@H](C=C=CBr)C[C@H]2O1	2356597078	UEQYOOYTFGFGQB-CUUZGFPMSA-N	390.115	4.610	0	1	GJAF	
CCOC(O)=C1C(C)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl	2356710461	FFVFHTOPUHZSGD-OAHLLOKOSA-N	384.259	4.805	0	1	GJAF	
CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3ccc(C)cc3)ccc21	201456085	MWTURBXLTPJXQK-UHFFFAOYSA-N	386.451	4.918	0	3	GJAF	
COc1cc(-c2coc3cc(O)ccc3c2=O)c(CC=C(C)C)c2ocnc12	14658547	CFSQZQLDDFQJJS-UHFFFAOYSA-N	377.396	4.824	0	1	GJAF	biogenic
CCC(CC)c1nc2c(NCc3cccc(Cl)c3)ncnc2n1CCOC	82181372	MFOAQJGBIHNABC-UHFFFAOYSA-N	387.915	4.642	0	1	GJAF	
CCn1c(-c2ccccc2)nc2c(-c3ccc(C)cc3)ncc(OCCCN)c21	84672291	IDLNWWOPTUCKGZ-UHFFFAOYSA-N	386.499	4.821	0	1	GJAF	
C[C@H]1SCCN1C(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1	147489888	XHDDQRLBRXBUOH-OAHLLOKOSA-N	392.484	4.548	0	1	GJAF	
CC(=O)N1CC[C@@H](c2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)C1	216008056	UHOCCIBFDJFPES-OAHLLOKOSA-N	382.847	4.522	0	1	GJAF	
Clc1cnc2[nH]c(-c3csc(-c4ccc5c(c4)CCO5)n3)nc2c1Cl	587018134	WPHKJCSSSDHEBY-UHFFFAOYSA-N	389.267	4.990	0	1	GJAF	
CCOC(=O)c1cccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)n1	587106726	MCQHGSCABLDHTM-UHFFFAOYSA-N	380.403	4.685	0	1	GJAF	
CC(C)(C)c1ccc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c2c1	587260492	ZFUSPHRJYWMKLT-SFHVURJKSA-N	394.519	4.567	0	1	GJAF	
COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1F	587339268	YKTZDLRMLCDTTJ-FYYLOGMGSA-N	396.389	4.953	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccc(C(=O)O)c(F)c3)cc1)O2	587386970	YINWPOGDXCCAMW-OAQYLSRUSA-N	391.398	4.788	0	1	GJAF	
CCCCc1ccc([C@@]2(CCC(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1	587406079	FJAYYDILFCYNAA-HSZRJFAPSA-N	381.472	4.645	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(=O)O)(c1ccc(C(C)(C)C)cc1)O2	587410288	ZMTUMDKGPVPDSW-HSZRJFAPSA-N	381.472	4.600	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C=C(SC)SC)(c1ccccc1)[C@@H](C2)C3=O	587451577	JSRIWHDJWFTOEZ-KKSFZXQISA-N	384.522	4.906	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccc3c(c1)CCC3)CC2=O	587487781	ITPZMFKTATUNMS-XMMPIXPASA-N	394.467	4.559	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2cc(F)ccc12	587570298	OFFXTTSCFFKYCB-UGKGYDQZSA-N	375.355	4.716	0	1	GJAF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1cccc(Cl)c1	587621738	IBEMHZUICQNRMA-UHFFFAOYSA-N	388.652	5.000	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cc(Cl)ccc32)N1	587703318	XVCLLYPWNSDWDR-MLCYQJTMSA-N	380.688	4.966	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(N)cc2)(C(C)(C)C)N1	587747757	RSCPVKTWYPWODO-ODXCJYRJSA-N	391.328	4.994	0	1	GJAF	
COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1C	587811392	ZWOIYXFXZOGEJK-DGIBIBHMSA-N	378.285	4.837	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc3c2OC(C)(C)C3)N1	587836321	ZZWULZVGLGVOKI-ADLMAVQZSA-N	390.296	4.925	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/N(C)C)(c2cccs2)N1	587845827	GGYRXSALEGCLNH-DAWCXUDSSA-N	395.341	4.503	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(C)n1	587859297	VFUKBVBWUCSKQH-UHFFFAOYSA-N	376.243	4.648	0	1	GJAF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	587962841	KLXOKBREQZVUJI-HTQZYQBOSA-N	375.188	4.502	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1cccc(F)c1)c1ccccc1F	963611177	QGPOJGZPPVSDAE-OYLFLEFRSA-N	395.449	4.808	0	1	GJAF	
Cc1ccc(C(=O)N2N=C(c3ccccc3)C[C@H]2c2cn(C)c3ccccc23)cn1	1857774430	IAMRQPFTTLOTEG-DEOSSOPVSA-N	394.478	4.873	0	1	GJAF	
CC(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@@H]2[C@@H]1OC(=O)C=Cc1ccc(O)cc1	2356531546	CNRYFYMUJFKVPA-QJRASEFVSA-N	386.532	4.941	0	1	GJAF	
COC(=O)c1cc2c(c(O)c1OC)[C@H](C)CC[C@@H]2[C@@H](C)CCC[C@H](C)CO	2356754355	YQLHNDCUMZDADZ-CAOSSQGBSA-N	378.509	4.603	0	1	GJAF	
CC(C)[C@H](C)N(Cc1cccc(C(=O)O)c1)C(=O)c1ccc2ccccc2n1	12507272	NVPKDBBBUJFYRO-INIZCTEOSA-N	376.456	4.620	0	3	GJAF	
COc1ccc(CN2Cc3ccccc3O[C@@H](c3ccccc3OC)C2)cc1O	19637931	FQQWOZZOFWOYHD-XMMPIXPASA-N	391.467	4.545	0	1	GJAF	
CCOC(=O)c1cnc2cc(Cl)c(OC)cc2c1N1C[C@@H](C)C[C@H](C)C1	20103864	GWXJZXBTHFRSHX-STQMWFEESA-N	376.884	4.556	0	1	GJAF	
CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)[C@@H]1c1ccco1	26578485	DUQXIKWLVFOZKI-KOXKPCSVSA-N	381.428	4.618	0	1	GJAF	
CO[C@H](Cc1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1)C(=O)O	27300824	CFXWUQLFKPBUFQ-OAQYLSRUSA-N	391.423	4.629	0	1	GJAF	
COc1ccc(SCCCN2CCN(c3cccc(Cl)c3)CC2)cc1	28886566	UBIALMAXCJGUNU-UHFFFAOYSA-N	376.953	4.653	0	1	GJAF	
C[C@](O)(c1ccc(C(=O)N(CC(F)(F)F)C2CCCCC2)cc1)C(F)(F)F	34853895	UVKZPYBKHMVGSW-INIZCTEOSA-N	397.359	4.794	0	1	GJAF	
O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccc(-c2ccccc2)n1	64573269	BMSIQUKMLSPRGC-UHFFFAOYSA-N	385.467	4.627	0	1	GJAF	
CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1N[C@@H](C)CN(C)C	72177682	BIAKCZGGQHGNJY-LBPRGKRZSA-N	381.351	4.937	0	1	GJAF	
Cc1ccc(-c2c(C)nn3c(NCCN(C)C)cc(-c4ccccc4)nc23)cc1	95563303	SSJQVSABVRJQPG-UHFFFAOYSA-N	385.515	4.654	0	1	GJAF	
FC(F)(F)c1cc(Cl)cc(COCC2(c3ccccc3)CCNCC2)n1	95587970	ZSOOJAUDBXFRSU-UHFFFAOYSA-N	384.829	4.592	0	1	GJAF	
CCOc1ccc(-n2c(=O)[nH]c3cc(NCc4ccc(CC)cc4)ccc32)cc1	95595169	ZJZCZWSUYCMLLQ-UHFFFAOYSA-N	387.483	4.892	0	1	GJAF	
CCN(C(=O)c1ccncc1)c1ccc(OCc2ccc3ccccc3n2)cc1	96914934	YHBQDNDKNNDXKJ-UHFFFAOYSA-N	383.451	4.876	0	1	GJAF	
Cc1ccc2nc(C)c(C(=O)NCc3ccc(Oc4ccc(F)cc4)cc3)n2c1	96917497	KIVSZQPIUDNQIS-UHFFFAOYSA-N	389.430	4.813	0	1	GJAF	
CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2nnnn2c1)c1ccccc1	114608637	VTKCYVDDQNEHNC-UKFCVPMUSA-N	396.450	4.591	0	1	GJAF	
CSc1nccc(N2CCC(N(C)Cc3ccc(Cl)cc3Cl)CC2)n1	299866328	VRXCAVXGPONBFR-UHFFFAOYSA-N	397.375	4.606	0	1	GJAF	
Cc1c2cc(-n3ccc(OCc4ccc(F)cc4)cc3=O)ccc2nn1C1CC1	473137042	WFEMDTGQEARDBR-UHFFFAOYSA-N	389.430	4.549	0	1	GJAF	
C[C@H](Oc1ccccc1O)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586989321	DVBRWDQELDOTPZ-ZDUSSCGKSA-N	383.403	4.997	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3cccc(OCc4csc(C)n4)c3)[nH]c2c1	587020645	WTASZFUULZLDSW-UHFFFAOYSA-N	393.468	4.751	0	1	GJAF	
CC(C)(C)C(=O)N1CSC[C@H]1c1nc2ccc(Oc3ccccc3)cc2[nH]1	587041223	DWGFYSTYPGFCTL-SFHVURJKSA-N	381.501	4.975	0	1	GJAF	
COC(=O)c1cccc2nc(-c3cc(Cl)c(OCC(C)C)c(OC)c3)[nH]c12	587045718	DVODFMXJMCCXCW-UHFFFAOYSA-N	388.851	4.713	0	1	GJAF	
Fc1cccc(Cn2nnc(-c3nc4ccc5c(c4[nH]3)CCCC5)c2Cl)c1	587161346	MYFORXCSHKKVIF-UHFFFAOYSA-N	381.842	4.541	0	1	GJAF	
CCc1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1	587170773	JNZDYFDVZPCSPC-UHFFFAOYSA-N	395.459	4.732	0	1	GJAF	
CN(C)/C=C/[C@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340524	VCVKZAMFMVHJOW-GPZLUXPBSA-N	383.463	4.750	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-n4cnc5ccccc54)cc1)[C@@H](C2)C3=O	587430346	DNNMEJOUEDRZMY-UUOWRZLLSA-N	382.419	4.523	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](C(Cc1ccccc1)Cc1ccccc1)[C@@H](C2)C3=O	587446363	VWAGPEAIJXORCO-NVQXNPDNSA-N	384.475	4.913	0	1	GJAF	
C[C@@]1(CCc2ccc(OC[C@@H]3CO3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587535138	IWHQURDOBQXNRV-CJFMBICVSA-N	392.495	4.700	0	1	GJAF	
Cc1cc(Cl)cnc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587554411	XHWDACMOGZQHNY-DYESRHJHSA-N	381.815	4.626	0	1	GJAF	
Cc1nc2ccncc2cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587585326	DIQOTYKVVKRSHL-QPPBQGQZSA-N	398.418	4.521	0	1	GJAF	
C[C@@]1(c2nc3c(s2)CCCC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587620313	XXVMQGHZZAMVPM-XMSQKQJNSA-N	393.464	4.605	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(C(F)(F)F)N1	587709948	OZVFICDNQJLFQY-HWPZZCPQSA-N	388.202	4.928	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@H](C(F)(F)F)CC2)N1	587716316	CZYMBUOVZAFBED-VPJDZLOFSA-N	378.207	4.846	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3cccnc3)CCC2)N1	587780121	YPWOISMQCRTWJL-RBZFPXEDSA-N	387.296	4.980	0	1	GJAF	
COc1cccc2c1CCC[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587808644	OCQGLKCRPPFNFD-FKIZINRSSA-N	390.296	4.711	0	1	GJAF	
COc1ccc([C@H](C)[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587811084	VBYXQSSRKRVDRH-SYTFOFBDSA-N	378.285	4.976	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(c2)CC(C)(C)O3)N1	587831134	GUYNLOLESHHGEG-WYRIXSBYSA-N	390.296	4.925	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@@H](C=C(c1ccccc1)c1ccccc1)NCC2	962929317	IYFSGDGUKLUKTA-RUZDIDTESA-N	382.507	4.707	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2ccc(CN3CCC3)cc2)(C2CC2)N1	962947498	NQHBKQZTUXIEHS-RLWLMLJZSA-N	385.555	4.952	0	1	GJAF	
C[C@H]1c2onc(-c3ccc4ccccc4n3)c2CCN1C(=O)c1ccc(F)cc1	1857598598	KGFXBWZIVFHWJW-AWEZNQCLSA-N	387.414	4.788	0	1	GJAF	
CC(C)=CCCC(C)=CCCC(C)=CCC[C@@H](C)C(=O)NCCS(=O)(=O)O	2356814969	CNFQYAZSAUSCOM-HXUWFJFHSA-N	399.597	4.826	0	1	GJAF	
CCCCNC(=O)c1nc(-c2cccnc2OC)oc1-c1ccc(Cl)cc1	95599833	YBOMJNTUBFNGEQ-UHFFFAOYSA-N	385.851	4.596	0	3	GJAF	
CCCCN(C)C(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1	6875834	PBGZFRCPCBGRBJ-NHCUHLMSSA-N	398.572	4.943	0	1	GJAF	
CNC(=O)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1	6917875	ZCAJTALFJRKTGZ-UHFFFAOYSA-N	375.378	4.602	0	1	GJAF	
CCCNC(=O)c1ccc(N2Cc3cccc(OC)c3Oc3ncccc32)s1	20985587	UOGGHSISKKLHGI-UHFFFAOYSA-N	395.484	4.736	0	1	GJAF	
C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)N[C@@H](C)C(=O)O	28878853	NXDOHVNVWZYDTF-FXUUAAGUSA-N	386.330	4.573	0	1	GJAF	
Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)c4cccc(C)c4)cc23)c1	116963275	QFGPHEGTELTZSA-UHFFFAOYSA-N	385.467	4.753	0	1	GJAF	
CNC[C@H](C)c1ccc(-c2c(OC)ccc3[nH]c(=O)c4sccc4c23)cc1	149237497	MZXFISVQLXLFES-ZDUSSCGKSA-N	378.497	4.741	0	1	GJAF	
Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3cccc(Cl)c3)cc12	169350946	UZNSXNUHOXQPFT-UHFFFAOYSA-N	386.842	4.569	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2CC[C@H]3CC[C@@H]1N(C/C2=C\c1ccc(-c2ccco2)cc1)C3	195093662	CYPOFYBINIXHML-KQWIRVQSSA-N	377.484	4.623	0	1	GJAF	
CC(C)[C@H](C)Nc1nc(N[C@H](C)C(C)C)nc(-c2cccc(C(F)(F)F)n2)n1	223123720	OLELDTDOYATLQM-BETUJISGSA-N	396.461	4.865	0	1	GJAF	
COC[C@@H]1O[C@H](c2ccccc2)C=C[C@H]1OCc1cccc(Br)c1	254016323	ILNCUXYASIJVNS-ZCNNSNEGSA-N	389.289	4.677	0	1	GJAF	
OCc1ccccc1-c1cccc(-c2nc3ccnc(Br)c3[nH]2)c1	586894690	BCQHDRWPLOECFW-UHFFFAOYSA-N	380.245	4.547	0	1	GJAF	
CC[C@@H]1OCCC[C@H]1c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	586911904	MXSMJRIIKOGZET-SKDRFNHKSA-N	393.203	4.897	0	1	GJAF	
Cc1cccc(NC(=O)Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1	587103329	FLVJCALZZRXJRM-UHFFFAOYSA-N	378.431	4.936	0	1	GJAF	
CC[C@@H](C)n1ncc(I)c1-c1nc2c(C)c(C)ccc2[nH]1	587181685	ZPSLPINRISGCBP-SNVBAGLBSA-N	394.260	4.619	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)(c1ccc(C(C)(C)C)cc1)O2	587385695	DXYRCNGTVAFLHF-UWHSVAFCSA-N	378.516	4.811	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCc1c(Cl)cccc12	587554295	WYVMRPCLWUNHTJ-SIKLNZKXSA-N	378.811	4.849	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CCc1cnc2ccccc2c1	587585461	DWWIZTMXVXACDZ-GGAORHGYSA-N	397.430	4.903	0	1	GJAF	
CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC	587595672	LTNLITBWLFQUAN-NFBKMPQASA-N	392.407	4.502	0	1	GJAF	
CC(C)(C)c1ncc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1	587613082	NGEAZWPNAYSSSP-APWZRJJASA-N	381.453	4.849	0	1	GJAF	
COC(=O)c1c(-c2cncc(Br)c2)[nH]c2ccc(F)c(Cl)c12	587628663	QNACQXNDGUMSMP-UHFFFAOYSA-N	383.604	4.572	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3ccc(Cl)cc32)N1	587697099	LOJSQZAPNCBHLN-XTZNXHDOSA-N	380.688	4.966	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn3cc(Cl)ccc3n2)N1	587701027	ACDGRJLCQWPMCJ-VVVCHXIZSA-N	394.675	4.513	0	1	GJAF	
COc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F	587726669	YRGHTELIONLVIJ-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
COc1ccc(C)cc1C(=O)CCc1nc2cc(Br)c(F)cc2[nH]1	587786384	GLSZREQGSQGSPC-UHFFFAOYSA-N	391.240	4.597	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nncc(-c2cc(C)ccc2C)n1	587871496	JLKIKUORJNFSRT-UHFFFAOYSA-N	389.434	4.546	0	1	GJAF	
COc1cccc([C@H](C)Cc2nc3ccc(I)cc3[nH]2)c1	587929460	BDLNJTSTCCRVNR-LLVKDONJSA-N	392.240	4.522	0	1	GJAF	
Oc1cc(F)c([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)cc1F	962650086	YDDTYUFLPCPCOJ-KOSHJBKYSA-N	392.449	4.507	0	1	GJAF	
COc1cccc(Cn2cc([C@@H]3NCCc4ccc(O)cc43)c3ccccc32)c1	963340874	JPRFJZMHTLPDPE-RUZDIDTESA-N	384.479	4.639	0	1	GJAF	
CCC[C@@H](C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)OC)cc1	1772608376	OOSKSCNRPHFQNM-KGVIQGDOSA-N	397.515	4.636	0	1	GJAF	
O=c1oc2cc(O)ccc2c(-c2ccc(O)c(F)c2)c1-c1ccc(O)c(F)c1	1857628222	GOLQJMMTCYHIMD-UHFFFAOYSA-N	382.318	4.522	0	1	GJAF	
O=C(Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)O[C@H]1CN2CCC1CC2	1911577266	STCLPZTXPMXQOZ-IBGZPJMESA-N	392.833	4.928	0	1	GJAF	
COc1ccc(C(C[C@@H](C)[C@@H](C)CO)c2ccc(OC)c(OC)c2)cc1OC	2356399051	LUBQXODHIQUWKO-CVEARBPZSA-N	388.504	4.508	0	1	GJAF	
CC(C)OC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O	5963062	OFYLNXRFGPWUMR-UHFFFAOYSA-N	396.464	4.870	0	1	GJAF	
COc1cc(O)c(-c2ccc(O)c3c(OC)cc(C)cc23)c2c1[C@@H](C)N[C@@H](C)C2	13359154	PXJPRGKZMGISMU-UONOGXRCSA-N	393.483	4.839	0	1	GJAF	biogenic
S=C(Nc1cccc(Cl)c1)N1CCC(c2cccc(Br)c2)=N1	13474243	OBHSTCVILDOZLK-UHFFFAOYSA-N	394.725	4.909	0	1	GJAF	
O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@H](c2ccccc2)NC1=O	29126809	NSKATFCBBVEZFU-HXUWFJFHSA-N	390.483	4.746	0	1	GJAF	
O=C1C[C@H](O)C[C@H](CCc2c(Cl)cc(Cl)cc2OCc2ccccc2)O1	29410870	GMFRNTNFNHPQRE-CVEARBPZSA-N	395.282	4.572	0	1	GJAF	
O=C1NC[C@H](c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2	34886727	MMAYPVADBNWURJ-VXNXHJTFSA-N	388.555	4.709	0	1	GJAF	
Cc1cccc(C)c1CNc1cc(N2CCCCC2=O)cn2c(C)c(C)nc12	40972944	LAFOUUWSNUQMPK-UHFFFAOYSA-N	376.504	4.697	0	1	GJAF	
C[C@H]1CCCCN1CCCNc1nc(NCc2ccccc2)c2ccccc2n1	45196255	OORUKYIIVQRLLS-IBGZPJMESA-N	389.547	4.918	0	1	GJAF	
COc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccc(F)cc2)cc1	58582752	HFIXZIZXNSWXRT-JOCHJYFZSA-N	390.414	4.888	0	1	GJAF	
O=C(N[C@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@H]21)c1ccc(Cl)cc1Cl	66157382	IPDDIRKMHXLCKE-ZTNFWEORSA-N	389.326	4.634	0	1	GJAF	
CC[C@H](CO)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1	72178933	ZEQRYUQEPYSVBU-HXUWFJFHSA-N	382.935	4.502	0	1	GJAF	
O=C(NCCCNCc1cc(Cl)cc(Cl)c1Cl)Nc1ccccc1	95577889	WKHGPIDHSVFRQZ-UHFFFAOYSA-N	386.710	4.948	0	1	GJAF	
Cc1ccc(N2C(=S)N(C(=O)Oc3ccccc3)C(=O)C23CCCCC3)cc1	95872941	XGZFRQBGSMNFAH-UHFFFAOYSA-N	394.496	4.830	0	1	GJAF	
O=c1cc(N2CCOCC2)oc2c(-c3ccc(Cl)c(Cl)c3)csc12	101661782	YVQLSFXHVIBRPR-UHFFFAOYSA-N	382.268	4.665	0	1	GJAF	
CC(C)C[C@@H]1C[C@]2(CC[C@H]3C[C@@H]2C3(C)C)Oc2c(C=O)c(O)c(C=O)c(O)c21	138664171	SULUCYRQUAHFJK-MFXWDZSRSA-N	386.488	4.830	0	1	GJAF	
COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@@H]2c2ccc(C)s2)C[C@@H]1C	169293422	JCYBJFBDNUIFMQ-WOVYWWTOSA-N	382.485	4.937	0	1	GJAF	
c1ccc(C2CCN([C@H]3CC[Si](c4ccccc4)(c4ccccc4)C3)CC2)cc1	170112536	GNLCWUQQIFQJSG-VWLOTQADSA-N	397.638	4.902	0	1	GJAF	
COc1ccc(-c2cnc3[nH]cc(NC(=O)C4CCCCC4)c3c2)cc1OC	299822437	QVADIDYLQUXJQI-UHFFFAOYSA-N	379.460	4.766	0	1	GJAF	
COc1ccc(Cc2nc3cc(Cl)cc(Br)c3[nH]2)cc1OC	389942308	YDQMJQRZKYXIQF-UHFFFAOYSA-N	381.657	4.587	0	1	GJAF	
Fc1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1F	586966901	VHCCATBANXEWFL-UHFFFAOYSA-N	397.454	4.651	0	1	GJAF	
C[C@@H]1c2nc3ccc(O)c4c3c(c2C[C@@H](C(=O)O)C1(C)C)-c1ccccc1C4=O	586989823	FQVCATIHBWCTIR-ABAIWWIYSA-N	387.435	4.538	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3c(OC)c(Cl)cc(Cl)c3OC)[nH]c2c1	587044983	YPUYTQFKJOJICF-UHFFFAOYSA-N	395.242	4.731	0	1	GJAF	
COc1ccc(C(=O)c2ccccc2-c2nc3ccc(C(C)=O)cc3[nH]2)cc1F	587144903	QUNPKZOZUKBPOK-UHFFFAOYSA-N	388.398	4.811	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cccc(F)c4[nH]3)c(F)c2)c1	587147682	XTBVMRYFIVPXAW-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3c(F)cccc32)[C@H]1c1ccc(F)cc1	587340523	YDLYQNYQAFILHA-GMAHTHKFSA-N	378.374	4.871	0	1	GJAF	
C/C=C/CC[C@]1(CC(=O)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348646	HFVZRBPOLWHKLZ-YPEZYPCKSA-N	398.430	4.548	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1nc3ccccc3[nH]1)(c1cccs1)O2	587414260	SKSNYGYFIBBDOV-JOCHJYFZSA-N	389.480	4.618	0	1	GJAF	
CC[C@]1(c2cc(Br)c(C)s2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587449774	CRSZQPWJIRHVJW-XIKOKIGWSA-N	393.302	4.881	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](COC)(c1cccc(C(F)(F)F)c1)CC2=O	587464504	RPSLAXNAIOZCGA-HXUWFJFHSA-N	394.389	4.871	0	1	GJAF	
Cc1oc2c(c1C)[C@]1(CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587618298	UEUHSGVEBMFZJO-REWPJTCUSA-N	376.408	4.795	0	1	GJAF	
COc1ccc(Cl)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587694352	HFEDJBWRJBDMIM-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3c2ccc(F)c3F)N1	587737738	GYEWUVQMKNRWDD-NIVTXAMTSA-N	382.223	4.590	0	1	GJAF	
CCOc1ccc(OCC)c(-c2nc3c(Br)cnc(Cl)c3[nH]2)c1	587778499	OEUOEBJWXBGEFK-UHFFFAOYSA-N	396.672	4.838	0	1	GJAF	
Cc1ccc(C)c2c1OCC[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587837069	ZEEFXONTOHEOPY-RBZFPXEDSA-N	390.296	4.765	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cnn(-c3ccc(OC)cc3)c2C)N1	962961467	XFVMVYUNSJWEPV-GYCJOSAFSA-N	386.499	4.684	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12C=CN(CC(C)=O)c1ccc(OC)cc12	963232159	CWIINQQODORRAI-IQGLISFBSA-N	390.527	4.518	0	1	GJAF	
CCCCCOc1ccc2c(c1)C(=C(Br)Br)OC2=O	1857748398	NLGVEQBSVZQUQA-UHFFFAOYSA-N	390.071	4.842	0	1	GJAF	
CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@H](C)[C@H](O)C[C@@H](O)C=CC=Cc1ccccc1	2356553287	UEOXWGVEBWQAGO-KWHNPCQYSA-N	398.543	4.538	0	1	GJAF	
COc1ccc([C@@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@H](C)[C@@H]2C)cc1OC	2356572345	YCVPIUIGBBJALE-IYMIQRSASA-N	386.444	4.526	0	1	GJAF	
CCCCNc1nn2c([C@H](C)c3ccc4cc(OC)ccc4c3)nnc2s1	28823133	FVMHNDQQIQZJEG-CYBMUJFWSA-N	381.505	4.711	0	1	GJAF	
COc1ccc(Cn2c(C(=O)NCc3ccccc3)cc3sccc32)cc1	37525793	RQJWHCDXVYBYQK-UHFFFAOYSA-N	376.481	4.690	0	1	GJAF	
CC[C@@H](COC)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ccnc21	38626219	ZXVYJALWEMWQCF-ZDUSSCGKSA-N	392.286	4.671	0	1	GJAF	
CC(C)C[C@@H]1C[C@@]2(C=C[C@@H](C(C)C)CC2)Oc2c(C=O)c(O)c(C=O)c(O)c21	38723883	IGHWKBGONDMTMG-LNPFQXMTSA-N	386.488	4.996	0	1	GJAF	endogenous,in-man
COc1cccc(Cl)c1C(=O)NC(=O)NC1c2ccccc2-c2ccccc21	43017054	KREYVOJKWKWTDE-UHFFFAOYSA-N	392.842	4.558	0	1	GJAF	
CSc1nc(Nc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1	43129949	OYDMEZPHHQQRPV-UHFFFAOYSA-N	383.498	4.933	0	1	GJAF	
COc1cccc(C(=O)NCCc2cccc(Cl)c2)c1OCc1ccccc1	45202084	LHQLZRSZOYBFPM-UHFFFAOYSA-N	395.886	4.900	0	1	GJAF	
COc1cc2nc(N3CCC(C)CC3)nc(NCC3CCCCC3)c2cc1OC	82119574	PTSOJYPANPSGDE-UHFFFAOYSA-N	398.551	4.876	0	1	GJAF	
Cc1csc(NC(=O)c2ccc(COc3ccccc3C(F)(F)F)o2)n1	95755678	KQTFLFRJMZRYQT-UHFFFAOYSA-N	382.363	4.895	0	1	GJAF	
Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)s2)cc1	101164475	RSMDTYFYMJISKA-OQIWPSSASA-N	389.517	4.604	0	1	GJAF	
O=C(CC1CCCC1)Nc1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1	166736860	LFQBTWVVYSCXQY-UHFFFAOYSA-N	381.451	4.892	0	1	GJAF	
O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1	169350870	MDTLZKIWQOHXLR-RBUKOAKNSA-N	395.305	4.963	0	1	GJAF	
Cc1nc(CN(C)c2ncnc3ccc(-c4ccc5[nH]ncc5c4)cc23)cs1	198797065	HKVWVGXFWMICGA-UHFFFAOYSA-N	386.484	4.574	0	1	GJAF	
Cc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(F)cc12	299855355	AXLWZLIKOHXLBY-UHFFFAOYSA-N	379.479	4.578	0	1	GJAF	
CC(C)Oc1cc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2cc1Br	586907925	YNDGMHUDWVMJRL-SXGWCWSVSA-N	399.244	4.781	0	1	GJAF	
CC(=O)c1ccc2nc(CSc3nncn3-c3ccc(C)c(Cl)c3)[nH]c2c1	586968528	SRHHBGGSIFGPKG-UHFFFAOYSA-N	397.891	4.600	0	1	GJAF	
CCc1cc(OCc2nc3c(F)cnc(Br)c3[nH]2)ccc1Cl	587053003	YDCNQAUUNMYULN-UHFFFAOYSA-N	384.636	4.654	0	1	GJAF	
Fc1cc(F)c(-c2nc3c(Cl)cnc(Cl)c3[nH]2)cc1Br	587137917	SFJKDMPEYPKEHP-UHFFFAOYSA-N	378.991	4.972	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cc(Cl)ccc1O)[C@@H](C2)C3=O	587419202	JZCVVKVHDPNQNR-MBSDFSHPSA-N	392.838	4.745	0	1	GJAF	
COC(=O)c1ccc2c(c1)CCCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587522754	HOISIIPXLIQDBP-RUZDIDTESA-N	390.479	4.939	0	1	GJAF	
COc1ccc(C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1OC	587524317	LYILYNSHTXSQMN-XMMPIXPASA-N	380.484	4.858	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(-n2cccc2)c1	587577528	OATJTHYCGWVOHE-XUZZJYLKSA-N	383.403	4.886	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(-c2cnccn2)c1	587584881	ATOCPMXIUHNICA-ZJSXRUAMSA-N	396.402	4.552	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3c(F)cc(F)cc32)N1	587738072	JVNHTZZKVXLGGG-NIVTXAMTSA-N	382.223	4.590	0	1	GJAF	
CCO[C@@H]1C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C12CCCC2	587814150	YFOJLZADZDJFBM-IOHHAYIISA-N	382.317	4.687	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@H]2OCc2ccccc2)N1	587814328	YTNXPNSFTZOFHZ-SMHULIPUSA-N	390.296	4.697	0	1	GJAF	
Cc1cc(C)c2c(c1)[C@@]1(CCO2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587836439	UTMQAVJBKVLPBN-RBZFPXEDSA-N	390.296	4.765	0	1	GJAF	
COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1SC	587846795	RVORXQFJGCWBKA-MLCYQJTMSA-N	396.325	4.942	0	1	GJAF	
COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1SC	587849034	YULWUBNVIXTSAU-XTZNXHDOSA-N	396.325	4.942	0	1	GJAF	
CC(C)CC(=O)Nc1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1	587873515	GRRJGXHUSRLBJR-UHFFFAOYSA-N	379.391	4.468	0	1	GJAF	
Nc1ccc(-c2cc(O)n(-c3cc(Cl)cc(Br)c3)c2O)cc1	587942129	ZUTOVMVCJWOAAH-UHFFFAOYSA-N	379.641	4.554	0	1	GJAF	
COCCCN1CCc2ccc(OC)cc2[C@H]1CCCCOc1ccccc1	961319469	IOLAPWCHAZIZCL-XMMPIXPASA-N	383.532	4.880	0	1	GJAF	
CCCC[C@]1(CCCC(=O)O)c2cccc(F)c2CCN1[C@H]1CCSC1	962719573	VYJYUQKHOHCAQN-KKSFZXQISA-N	379.541	4.830	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(CC(=O)c1ccccn1)C(F)(F)F	963226909	IMKJPOMMDXXIPK-MGPUTAFESA-N	376.422	4.769	0	1	GJAF	
O=C(N[C@H]1CCC[C@@H]1Nc1ccc(C(F)(F)F)cn1)c1ccccc1Cl	1772625915	GWLZLMIQIQBKLX-GJZGRUSLSA-N	383.801	4.517	0	1	GJAF	
OC[C@H](CC1CCCCC1)NCc1nc2cccc(OCC3CCCCC3)c2[nH]1	1857617421	VXECFEYYFYIHBV-FQEVSTJZSA-N	399.579	4.943	0	1	GJAF	
CC[C@@H](Cc1ccc(OC)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)O	595450	DKAVMYBFQXVHNS-ZDUSSCGKSA-N	395.377	4.620	0	1	GJAF	
CC[C@H](C)NC(=O)c1cc(Nc2ccc(OC)c(OC)c2)nc2ccccc12	4909559	GNEFROHUVFFETI-AWEZNQCLSA-N	379.460	4.524	0	1	GJAF	
C[C@@H]1S[C@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N(CC(=O)O)C1=O	27769141	FHEUMYJRDUHANH-LHSJRXKWSA-N	399.512	4.824	0	1	GJAF	
CCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC	28347919	KTUPAPFLIIOVQH-UHFFFAOYSA-N	382.412	4.660	0	1	GJAF	
O=C(c1ccccc1)N1CCC[C@@]1(Cc1ccccc1)C(=O)OCc1ccccc1	49126369	CSOHPLLDZRUYES-AREMUKBSSA-N	399.490	4.648	0	1	GJAF	
Cc1ccc2cc(-c3n[nH]c4ccc(NC(=O)NCc5ccco5)cc34)[nH]c2c1	66097524	VPCYKVAPRAETDI-UHFFFAOYSA-N	385.427	4.934	0	1	GJAF	
Cc1cc(C(=O)N2CCC[C@H]2c2cnc(-c3cccc(Cl)c3)cc2C)no1	72177883	MRWOIHZAYHSOIU-FQEVSTJZSA-N	381.863	4.984	0	1	GJAF	
O[C@@H](c1cc(F)c(F)c(F)c1)c1nnc(Nc2ccc(F)c(Cl)c2)s1	82084014	LXJSZDHCTZOXKB-ZDUSSCGKSA-N	389.761	4.573	0	1	GJAF	
Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@H](C)CNCc3ccc(Cl)cc3)C[C@@H]1O2	95557734	JFXKAKOGDNCJMH-FNXXIHLHSA-N	399.918	4.972	0	1	GJAF	
C[C@@H](C(=O)O)c1ccc(-c2cccc(OC(=O)NCc3ccccc3)c2)c(F)c1	143772673	PMXNCJIHYZGPJG-OAHLLOKOSA-N	393.414	4.969	0	1	GJAF	
C[C@@H]1CCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1	146347522	CWBDZGCJEFOUCK-QGZVFWFLSA-N	392.572	4.917	0	1	GJAF	
CCc1ccc(Nc2ccc(Oc3nccnc3C3CCOCC3)cc2)nc1	147858139	BQEITPRBALFOBQ-UHFFFAOYSA-N	376.460	4.864	0	1	GJAF	
COc1ccccc1[C@H]1Cc2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O	586993241	VUOLPTMJSRERAK-MRXNPFEDSA-N	379.415	4.848	0	1	GJAF	
CCc1ccc(-c2nc(-c3nc4ccc(OCCN(C)C)cc4[nH]3)cs2)cc1	587016471	WJVWHMJXHBGTEB-UHFFFAOYSA-N	392.528	4.856	0	1	GJAF	
CCOC(=O)[C@H](F)[C@@H]1CCCc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587103181	GVRFHLNZAWKFGL-IVZQSRNASA-N	389.426	4.767	0	1	GJAF	
CN1C(=O)/C(=C\c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c2ccccc21	587106939	PAXNLOPZMAHTIH-STZFKDTASA-N	388.426	4.963	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3c(O)ccc4ccc(=O)oc34)nc3cccc1c23	587209497	PZALGBHSCPLKTP-UHFFFAOYSA-N	391.382	4.925	0	1	GJAF	
CCn1cc([C@@]2(CC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1	587339139	FGRMJSJYKJUIKY-FYYLOGMGSA-N	394.446	4.721	0	1	GJAF	
CCO[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C12CCCC2	587357124	SWWFMFXPJJBNAZ-PQNGQFLHSA-N	396.458	4.998	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@H]3CN(Cc4ccccc4)C[C@@H]31)O2	587402078	XDQFIGRRZNUNRS-OWHZGTRUSA-N	390.527	4.603	0	1	GJAF	
O=C1C[C@@H](c2c[nH]c3ncc(Br)cc23)Oc2c1ccc1c2CCCC1	587496493	HNYOYNZDJJPBIV-SFHVURJKSA-N	397.272	4.911	0	1	GJAF	
O=C1C[C@H](c2c(Cl)ncnc2N2CCCCC2)Oc2c1ccc1c2CCCC1	587497718	GGDMZUFRKCGBCS-GOSISDBHSA-N	397.906	4.706	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1Cc1ccc(F)cc1Cl	587567138	FDDBAQWUDQFZNT-RBUKOAKNSA-N	384.790	4.758	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(F)cc(F)c2F)N1	587722646	ZIJVMEYMGAFFDI-CQLKUDPESA-N	388.202	4.803	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](C)Oc2ccccc2)N1	587795626	RSDASAOVXJSONL-VLXJIEOASA-N	378.285	4.805	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(c2)CCCO3)N1	587834963	NLUUDBHBOKCLKD-WLRWDXFRSA-N	376.269	4.537	0	1	GJAF	
O=C(NCCCCc1ccccc1)n1c(=O)oc2ccc(-c3ccccc3)cc21	653811076	AZCVKIUNYFRYRO-UHFFFAOYSA-N	386.451	4.842	0	1	GJAF	
C[C@@]1(CC(=O)N2CCc3ccccc32)NCCc2cccc(-c3ccccc3)c21	962661325	FRIWZORMWIJOJU-SANMLTNESA-N	382.507	4.694	0	1	GJAF	
Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NCCc3c(C)ccnc32)cc1	963075539	SMLOCQLVZRESEG-VWLOTQADSA-N	380.495	4.786	0	1	GJAF	
Cc1cccc(CC[C@@]2(c3cc(F)cc(Cl)c3)c3c(cnn3C)CCN2C)c1	963954022	GACQFGMFXCQWLJ-HSZRJFAPSA-N	397.925	4.885	0	1	GJAF	
Cc1nc(-c2cccc3ccccc23)sc1C(=O)N(C)CCc1cccnc1	1772617933	RHCVBWCSBPNPLK-UHFFFAOYSA-N	387.508	4.981	0	1	GJAF	
Cc1cc(O)c(O)c(=O)cc1C(=O)c1ccc(-c2ccc3ccccc3c2)cc1	1857541456	RHRDWQLRJMVNKE-UHFFFAOYSA-N	382.415	4.818	0	1	GJAF	
CCCCc1ccc(C(=O)C2CCN(C(=O)c3ccc(F)c(O)c3)CC2)cc1	1857565719	ZHQIHJFXLFNJRR-UHFFFAOYSA-N	383.463	4.609	0	1	GJAF	
CC1=C[C@H](CNCc2ccncc2)[C@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1	2356302357	STGVCJTUQLGXKH-HBMCJLEFSA-N	396.579	4.949	0	1	GJAF	
CCCN1CCC(=O)N([C@H](CSc2ccc(C)cc2)c2ccccc2)CC1	13661817	NNKFMOKNIZCTGG-JOCHJYFZSA-N	382.573	4.773	0	3	GJAF	
Cc1cc(C)nc(Nc2nc([C@@H](N)Cc3ccc(C(F)(F)F)cc3)cs2)n1	61904027	SBOVSAWDNHUYGN-AWEZNQCLSA-N	393.438	4.555	0	3	GJAF	
COCCNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(C(C)C)cc1	2480249	WOZJZLSVSJEPIW-UHFFFAOYSA-N	382.435	4.647	0	1	GJAF	
CC[C@@H](C)N(C(=O)CSc1nnc2c3ccccc3n(CC)c2n1)[C@H](C)CC	7096723	BKHPQRDQMYAOAX-HUUCEWRRSA-N	399.564	4.517	0	1	GJAF	biogenic
O=C(O)C[C@H]1c2ccccc2CCN1C(=O)Nc1cc(Cl)ccc1Cl	8609262	OZFFPSUBAPFUKK-INIZCTEOSA-N	379.243	4.599	0	1	GJAF	
O=C(c1cnc(CCCC2CCCCC2)o1)N1CCN(Cc2ccccc2)CC1	13679512	JRWHCMANHQQGOT-UHFFFAOYSA-N	395.547	4.536	0	1	GJAF	
CN(C)CC[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1	13684633	UNTOQCADJRJIBS-QGZVFWFLSA-N	384.829	4.782	0	1	GJAF	
COC(=O)[C@@H]1CCCN(CCCCOc2ccccc2/C=C/c2ccccc2)C1	27723145	RCDSKHYMORJNIV-POICXBNUSA-N	393.527	4.901	0	1	GJAF	
CCc1cccc(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1	36338837	YIQCCYWMXOJNTG-UHFFFAOYSA-N	390.472	4.542	0	1	GJAF	
Cc1cccc(NC(=O)Nc2ccc(-c3cccc4n[nH]c(N)c34)c(F)c2)c1	38331212	QDOBTYVGPGFRCM-UHFFFAOYSA-N	375.407	4.904	0	1	GJAF	
COC(=O)c1ccc2[nH]c([C@@](C)(O)CSc3ccc(Cl)cc3)cc2c1	40818722	FYYXHMZHOUJQQK-IBGZPJMESA-N	375.877	4.608	0	1	GJAF	
C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(NC2CCCC2)nc1-c1ccccc1	82132263	MZSWVNZCRWBOEE-JXFKEZNVSA-N	378.520	4.807	0	1	GJAF	
COc1ccc(SC[C@@H](O)COc2ccc(-c3ccccc3)cc2)c(OC)c1	84703690	HUQVYIXQWGOXHC-IBGZPJMESA-N	396.508	4.903	0	1	GJAF	
CN(C(=O)Cn1c(=O)oc2ccc(-c3ccccc3)cc21)c1cccc(Cl)c1	84742492	SDKRVBWRTYSOMO-UHFFFAOYSA-N	392.842	4.578	0	1	GJAF	
C[n+]1cc(-c2cc(C(N)=O)cc(-c3ccc(C(C)(C)C)cc3)c2)nc2ccccc21	96915137	RHAMSITUBWARAB-UHFFFAOYSA-O	396.514	4.790	0	1	GJAF	
C[C@H]1CCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1	146347712	CWBDZGCJEFOUCK-KRWDZBQOSA-N	392.572	4.917	0	1	GJAF	
CCN(c1ccccc1)c1ccc2cccc(-c3cc4c([nH]3)CCNC4=O)c2n1	222370035	KCWAHDFNBQMGHB-UHFFFAOYSA-N	382.467	4.674	0	1	GJAF	
CCN1C(=O)N(C2CCN([C@@H]3CC[C@H]4CCCC[C@H]4C3)CC2)[C@@H]2CCCC[C@H]21	253666357	AEGKEQPSPQTHKK-ZDRNMDQLSA-N	387.612	4.878	0	1	GJAF	
COc1cc2nc(CSc3nccn3-c3ccc(C)cc3C)[nH]c2cc1F	586966512	OZKLFCXHCXFSNU-UHFFFAOYSA-N	382.464	4.805	0	1	GJAF	
FC1(F)Oc2cc3nc(-c4c(-n5cccc5)sc5c4CCC5)[nH]c3cc2O1	587033477	WBISZVZDVBNBCB-UHFFFAOYSA-N	385.395	4.892	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)CCC[C@@H]4c1nccn1C)-c1ccccc1C2=O	587097470	ITDVNWGTMVMQLO-SFHVURJKSA-N	379.463	4.956	0	1	GJAF	
FC(F)(F)c1cc(-c2nc3cnc4ccccc4c3[nH]2)c(Br)cn1	587115998	IUALHEJQADOWBQ-UHFFFAOYSA-N	393.166	4.954	0	1	GJAF	
COc1ccc(NC(C)(C)c2nc3ccc(F)c(Br)c3[nH]2)cc1	587200896	BHHCNXAMKGHTFH-UHFFFAOYSA-N	378.245	4.820	0	1	GJAF	
Cc1cc2c([nH]1)CCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350592	XIHDFAYHGUZAAQ-GMAHTHKFSA-N	377.415	4.759	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(Cl)c1C(=O)OCC)CC2=O	587460033	KZGSMXGHZYJPNN-SFHVURJKSA-N	388.847	4.881	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(Cl)cc1)(c1cnccn1)CC2=O	587460211	GNLKBUKHZKCCSG-QFIPXVFZSA-N	394.858	4.697	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCN(Cc3ccccc3)[C@H](C)C1)CC2=O	587478653	SPQIIPUIGQJOBK-MZNJEOGPSA-N	379.500	4.733	0	1	GJAF	
C[C@]1(c2ccc(Cl)cc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587547503	LXARIDNJUDSNLA-WIYYLYMNSA-N	381.815	4.505	0	1	GJAF	
Cc1c(F)cccc1CC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587555248	GCYJHTXOVMZAMN-CTNGQTDRSA-N	378.399	4.803	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2ccc(F)cc12	587570200	NIWVDHUPVRIDHW-UGKGYDQZSA-N	375.355	4.716	0	1	GJAF	
CC(C)n1nc(C2CC2)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587579532	DNGOVUKOJZRCMS-REWPJTCUSA-N	390.439	4.750	0	1	GJAF	
C[C@@H](OC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1	587598995	CZXRNMNUJLLKBS-LPTQZCDUSA-N	376.408	4.500	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)ccc3nccn23)N1	587708147	XXFIXDJKPOVPQI-JDNHERCYSA-N	394.675	4.513	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ncccn3)cc2)N1	587776991	ZYDJCCZZXYDQTE-CWTRNNRKSA-N	398.279	4.669	0	1	GJAF	
Cc1nc2cccc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2o1	587779641	VENDASDHZQDTPR-GIGQVBGESA-N	389.268	4.836	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc3c2OC(C)(C)C3)N1	587835019	TXBZNMNKCIMQTI-ADLMAVQZSA-N	390.296	4.925	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C(C)(C)c1ccccc1	587867713	NEUHHHVWDSCPEZ-UHFFFAOYSA-N	389.377	4.591	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)Nc1ccc(OC(F)F)cc1	587870941	LVVHSUMSLKNEJM-UHFFFAOYSA-N	391.349	4.770	0	1	GJAF	
COc1ccc(/C=C/Cc2nc3ccc(F)c(Br)c3[nH]2)c(OC)c1	587930260	RTZYDUPAFWNMFN-ONEGZZNKSA-N	391.240	4.738	0	1	GJAF	
CC(=O)SCc1cc(O)n(CC[C@@H](c2ccc(F)cc2)c2ccco2)c1O	587946876	ZQGTZQJUIJODAN-KRWDZBQOSA-N	389.448	4.633	0	1	GJAF	
c1ccc(-c2cccc3c2[C@@H](c2ccc4c(c2)CCC42OCCO2)NCC3)cc1	962672599	YPTLQTZJFWPSAD-RUZDIDTESA-N	383.491	4.735	0	1	GJAF	
C[C@@H]1[C@@H](NC(=O)c2cc3ccc(Br)cc3[nH]2)C[C@H]2C[C@@H]1C2(C)C	1772609344	GNPWFOPOJQSUPS-FDEJFUCISA-N	375.310	4.731	0	1	GJAF	
CCN(CC)CCCOc1ccc(Nc2nccc(N3CCC(C)CC3)n2)cc1	1857571148	BMAKXVPKOLXLPU-UHFFFAOYSA-N	397.567	4.567	0	1	GJAF	
CCOC(=O)c1c(-c2cc(Br)ccc2F)oc2ccc(O)cc12	1857654789	MUCNQGMBOQAUOR-UHFFFAOYSA-N	379.181	4.884	0	1	GJAF	
COC(=O)C1=CCC[C@H]2[C@@](C)(CCc3ccoc3)[C@H](C)CC[C@]12COC(C)=O	2356383053	XGJQGQBFGGRCLX-AAEGSUEWSA-N	388.504	4.707	0	1	GJAF	
CC(=O)CCCCCCCCCC[C@@H]1CC[C@@H](OC(C)=O)[C@H](C)N1C(C)=O	2356437820	JAYRNCQYYDADOS-VLCRHTCISA-N	381.557	4.808	0	1	GJAF	
O=C(C[C@H]1C(=O)N(C2CCCCC2)C[C@@H]1Cc1ccccc1)Nc1ccccc1	15937347	SKVMMRYPSJADKD-NZQKXSOJSA-N	390.527	4.665	0	3	GJAF	
C[C@H](NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccsc1)c1ccc(F)cc1	4051482	ZUCQIMGJDGTLPC-JBYOLUDKSA-N	394.471	4.856	0	1	GJAF	
CCc1cc(N(CC)Cc2nc3c(Cl)ccc(Cl)c3o2)c(=O)[nH]c1C	5887141	NXBVFMTYQSYQNP-UHFFFAOYSA-N	380.275	4.720	0	1	GJAF	
COc1ccc2c(c1)OC[C@H]1c3cc(O)c(OCc4ccccc4)cc3O[C@H]21	6484839	PDTQQLCWYVFMQN-FDDCHVKYSA-N	376.408	4.590	0	1	GJAF	
COc1ccc2sc(C(=O)Nc3ccccc3C(=O)O)c(OC(C)C)c2c1	13603762	PFNVZPRBUAKRNS-UHFFFAOYSA-N	385.441	4.648	0	1	GJAF	
C[C@H](CN1CCOCC1)n1cc(C(=O)c2cccc3ccccc23)c2ccccc21	13742577	KBBXHAYJCWLNHP-LJQANCHMSA-N	398.506	4.919	0	1	GJAF	
Cc1ccccc1/C(=C\OCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C	13800069	CRPSWBXPSMFUFP-KETZHDHUSA-N	385.529	4.567	0	1	GJAF	
COc1ccc(-c2nc3cc(-c4nc5cc(N(C)C)ccc5[nH]4)ccc3[nH]2)cc1	26725155	OCYYLRWZHGGHLN-UHFFFAOYSA-N	383.455	4.848	0	1	GJAF	
c1ccc(C(CCN2CCCN(Cc3cccnc3)CC2)c2ccccc2)cc1	28378214	HPJSIRRVGOKJFS-UHFFFAOYSA-N	385.555	4.812	0	1	GJAF	
CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCN2	34229109	KJFFHMOHMITGAG-UHFFFAOYSA-N	379.508	4.590	0	1	GJAF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC[C@H]3CCCO3)c2)[nH]1	40935458	FTURNLLJKXQXEL-MRXNPFEDSA-N	384.480	4.591	0	1	GJAF	
Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1Cl	49047109	RSYVZQDQKAZUMX-CTNGQTDRSA-N	385.895	4.628	0	1	GJAF	
COc1cc(OC)cc(Oc2cc(NC[C@H]3CC[C@H]4C[C@@H]3C4(C)C)ncn2)c1	82067340	FCLJXJPLVQISHI-VCBZYWHSSA-N	383.492	4.770	0	1	GJAF	
COc1ccc(OC)c(CCNc2cc(Oc3ccccc3Cl)ncn2)c1	82067686	XFCIGJVLCBDBGQ-UHFFFAOYSA-N	385.851	4.594	0	1	GJAF	
O=C(NCC1CCCCC1)c1cnc(NC2CCCC2)nc1-c1ccccc1	82132345	QEJREVQRXRVFJM-UHFFFAOYSA-N	378.520	4.808	0	1	GJAF	
CC1CCN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccccc2F)CC1	82152186	PCJPANBXDMZFHI-UHFFFAOYSA-N	382.483	4.509	0	1	GJAF	
O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)s1	84586647	FEMAFCHAYMYMMA-UHFFFAOYSA-N	397.931	4.730	0	1	GJAF	
COc1cccc(-c2cccn3nc(Nc4ccc(C5CCNCC5)cc4)nc23)c1	96169849	YCLQARKYPSNTHA-UHFFFAOYSA-N	399.498	4.616	0	1	GJAF	
CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccc2cncn2c1	96284229	HRCJUWZXKKZWJQ-GOSISDBHSA-N	376.485	4.588	0	1	GJAF	
O=C(/C=C/c1cccc(Cl)c1)Oc1cc(CCc2ccccc2)oc(=O)c1	103278648	QGTONQHGVMBWFD-ZRDIBKRKSA-N	380.827	4.697	0	1	GJAF	
O=[N+]([O-])c1cccc(/C=C/c2cc(Br)c(O)c(Br)c2)c1	139424284	CRXWYKXZLAZAFO-SNAWJCMRSA-N	399.038	4.996	0	1	GJAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(F)(F)F)cc2)n1	142144746	HNJIVAMWOZKXEL-SWLSCSKDSA-N	394.397	4.650	0	1	GJAF	
CC(=O)N[C@H](C)CCc1ccc(C2CN(c3cccc(OC(C)C)c3)C2)cc1	149972963	MOZQBCRMKNAHHS-GOSISDBHSA-N	380.532	4.535	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(C)cc(Br)c2[nH]1	586915345	CYZCESFUTSMWNU-VLIAUNLRSA-N	399.288	4.850	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2ccc(OC(F)(F)F)cc2[nH]1	586918057	VZNYDVWUYFYBAV-LIRRHRJNSA-N	390.361	4.678	0	1	GJAF	
Cc1cc(Cc2nc3ccc(Br)cc3[nH]2)ccc1Br	586977848	UFSPPIFRVCUBHI-UHFFFAOYSA-N	380.083	4.987	0	1	GJAF	
COc1ccc2nc(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)[nH]c2c1	587138659	PRBAOJCTDGLTOJ-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1	587233078	HDHLCEHCWVCFSB-MWLCHTKSSA-N	385.295	4.816	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCF)(c1ccccc1Br)O2	587382299	LOIKDSJHGXUSQB-SFHVURJKSA-N	378.241	4.560	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C(=O)OC(C)(C)C)c3ccccc31)O2	587392841	DPNBEXPQTARCQM-QHCPKHFHSA-N	394.471	4.583	0	1	GJAF	
CCCc1sc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Br	587449872	FEPAVMCKMBNWPS-ADLMAVQZSA-N	393.302	4.960	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1cnc[nH]1)(c1cccc(C)c1C)CC2=O	587481601	GYBCQUGBWSLYRN-HSZRJFAPSA-N	376.456	4.594	0	1	GJAF	
C[C@]1(C(=O)c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587550242	WAUMQPKAPJCWJJ-AVRDEDQJSA-N	394.810	4.649	0	1	GJAF	
CC(C)Cc1ncc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1	587616203	ZBPQXBXKOWCNGW-WIYYLYMNSA-N	381.453	4.750	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c(F)ccc(F)c2F)N1	587720051	QYLWTKFDWIUVPI-WNWIJWBNSA-N	388.202	4.803	0	1	GJAF	
COc1ccc(F)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587721463	VXNIHKPHVLYLLT-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3cc(F)cc(F)c32)N1	587737557	GBONBQIWNLQVNT-LZVRBXCZSA-N	382.223	4.590	0	1	GJAF	
CO[C@H](C)c1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587792177	LPIRRNHGFZPEFV-AVCJSFLBSA-N	378.285	4.919	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H](C)Oc1ccccc1Cl	587870958	MERIOUSLDHIIQV-CYBMUJFWSA-N	388.826	4.849	0	1	GJAF	
Cc1c(F)ccc2c1[C@@H](c1ncc(-c3ccc(Br)cc3)[nH]1)NCC2	962144409	KMAAMTZGJRMAAI-SFHVURJKSA-N	386.268	4.522	0	1	GJAF	
O=C1CN(C(=O)c2ccccc2)[C@H](c2ccc(F)cc2)c2cc(Cl)ccc2N1	2724535	FPLQPHWQSWKQCL-OAQYLSRUSA-N	394.833	4.663	0	1	GJAF	
Cc1cccc(Cl)c1NC(=O)c1sc(NC(=O)c2ccccc2)nc1C	13587433	UCUPUXOHEGAHRG-UHFFFAOYSA-N	385.876	4.918	0	1	GJAF	
COc1ccc(O)c(/C=C/c2cc(O)cc(OC)c2Cc2ccc(O)cc2)c1	14504164	DAHCUIMHCVBEKD-AATRIKPKSA-N	378.424	4.582	0	1	GJAF	
CCS(=O)(=O)N(Cc1cccnc1)c1cccc([C@H](C)c2ccccc2)c1	26833615	CLFOEABOGBHCIT-GOSISDBHSA-N	380.513	4.590	0	1	GJAF	
COC(=O)C1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1	28878419	VEEYYIQQKILMMS-UHFFFAOYSA-N	382.891	4.528	0	1	GJAF	
NC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2CC1CCCCC1	49089365	DGENNQRBHYDWGG-UHFFFAOYSA-N	396.922	4.981	0	1	GJAF	in-vitro
CC(C)(C(N)=O)[C@@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1	72117041	DHADYTVQZADBKR-JOCHJYFZSA-N	384.483	4.881	0	1	GJAF	
Cc1cccc(-c2nc(N3CCCCC3)ncc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)c1	82146335	VQBXHWGDZOSDEA-KDURUIRLSA-N	392.547	4.560	0	1	GJAF	
CCCCN(CCCn1cnc2c3ccccc3nc-2c1O)Cc1ccccc1	103591226	HVIOECSYZSCTHW-UHFFFAOYSA-N	388.515	4.934	0	1	GJAF	
Clc1ccc([C@H]2CNCc3cc(-c4ccc5ncnn5c4)ccc32)cc1Cl	114507988	VXVOMCCQHIVMJK-GOSISDBHSA-N	395.293	4.938	0	1	GJAF	
Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c([C@H]2CCOC2)n1	144369284	CJZVCOMNWGENDF-HNNXBMFYSA-N	391.446	4.597	0	1	GJAF	
C[C@@H]1CC[C@@H]2[C@H](CCCCc3ccccc3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32O4	253645755	MPBSXQIDQGNTFQ-OVBYRCFPSA-N	384.516	4.856	0	1	GJAF	
O=C(O)/C=C/c1ccccc1-c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	586881303	VVPRNDQMDAHKAI-AATRIKPKSA-N	382.725	4.880	0	1	GJAF	
C[C@@H](O)c1ncc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)s1	587022815	ZFSMAXFPQSMWQN-RXMQYKEDSA-N	392.200	4.521	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cnc(-c2nc3c(Cl)nc(Cl)cc3[nH]2)s1	587023330	NQTHNFKUWJVIBL-UHFFFAOYSA-N	386.264	4.735	0	1	GJAF	
CCOC(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2c1	587084548	BVVZMJBZRJIUCA-UHFFFAOYSA-N	378.819	4.517	0	1	GJAF	
COc1cc(-c2nc3c(Cl)ccnc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587143332	BVXKXXHFVHQPDN-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
C[C@]1(c2ccc(F)cc2N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336443	QFFKYEBINUEOMI-RBBKRZOGSA-N	381.378	4.527	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(C=COc3ccc(F)cc32)[C@H]1c1ccc(F)cc1	587338667	ULYBKVOMEBJMSK-JTHBVZDNSA-N	392.357	4.831	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2([C@@H]1c1ccc(F)cc1)[C@H]1CCO[C@H]1C21CCCC1	587354812	BFGSSMAHTMFJMY-WKKBNRPRSA-N	394.442	4.608	0	1	GJAF	
C[C@@]1(c2ccc(C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356068	YZRCGIAZELTUPH-OFNKIYASSA-N	392.382	4.504	0	1	GJAF	
C[C@]1(c2cccc(C=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587358994	ZEOOABYZKOMSFS-JTHBVZDNSA-N	376.383	4.618	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(OCc2ccccc2)c1	587399929	NPEYXCSPXUEGHF-QHCPKHFHSA-N	389.451	4.871	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cnc(-c4cccc5ccccc45)nc1)[C@@H](C2)C3=O	587436317	NRGGEQWODWCHAF-GBXCKJPGSA-N	394.430	4.794	0	1	GJAF	
CCOc1ccc([C@]2(CC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC	587443477	VMDDTOWBVWBNRM-HXOBKFHXSA-N	382.456	4.546	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1csc(-c4cccc(Cl)c4)n1)[C@@H](C2)C3=O	587452615	ROUUBNLHTGCOFZ-IFXJQAMLSA-N	383.856	4.961	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(OC(F)(F)F)c1O)CC2=O	587463485	BBNAOSHPPMEZLC-MRXNPFEDSA-N	382.334	4.655	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)([C@@H](C)c1ccc(OC)c(OC)c1)CC2=O	587478966	LFMPDJJRMVOHJG-PSLXWICFSA-N	384.472	4.890	0	1	GJAF	
O=C1C[C@@H](c2cccc(OCCN3CCCC3)c2)Oc2c1ccc1c2CCCC1	587512896	GHTZDYBRUQUROB-DEOSSOPVSA-N	391.511	4.747	0	1	GJAF	
CCOC(=O)CC[C@@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3	587531559	LVJHZPMUPIOSRA-QFIPXVFZSA-N	384.497	4.831	0	1	GJAF	
CC(C)n1nc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C1CC1	587581162	KHTOKVKVYJAGGP-REWPJTCUSA-N	390.439	4.750	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC=C2Br)N1	587677473	APLBCZAWUKNBCP-PSLIRLAXSA-N	389.106	4.780	0	1	GJAF	
CSC[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587845960	PBNDOUZWIHIJFA-SGTLLEGYSA-N	380.326	4.729	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=S)NCC1CCC1	587860308	SWEIDCSAGKSOEU-UHFFFAOYSA-N	384.332	4.778	0	1	GJAF	
COC(=O)c1ccc2nc(CCCCCCCCCCCCC(=O)O)[nH]c2n1	587957488	MBTFLPVJIQACAV-UHFFFAOYSA-N	389.496	4.663	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@@H]1c1ccccc1OCC(F)F	962375009	QJNNFOYQDXMPTM-NRFANRHFSA-N	388.483	4.878	0	1	GJAF	
Brc1cnc2c(c1)[C@]1(CC2)NCCc2cccc(-c3ccccc3)c21	962664071	FQFNXXDPYYHUQI-QFIPXVFZSA-N	391.312	4.847	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@H](c1ccc2ccnc(Cl)c2c1)NCC3	963054248	HZGDENBFDYEQBI-FQEVSTJZSA-N	375.859	4.680	0	1	GJAF	
Fc1ccc2c(c1)C[C@H]1CCCN1[C@H]2c1nc(Cc2ccccc2)[nH]c1Cl	963114337	STZYPPUSIDIQNC-DYESRHJHSA-N	381.882	4.903	0	1	GJAF	
Cc1c(O)ccc2c1C1(N[C@H](C(=O)O)C2)[C@H](C)CC([C@@H]2C[C@H]3CC[C@H]2C3)C[C@H]1C	963492669	SPMBRPZVSIPWBX-WPYSZKLCSA-N	397.559	4.613	0	1	GJAF	
Cc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3F)ccc12	1772576877	XZNIHPHRQFVOBX-UHFFFAOYSA-N	375.403	4.552	0	1	GJAF	
CC(C)=CC[C@H](O)C(C)=C[C@@H](O)CC(C)=CCOc1ccc2ccc(=O)oc2c1	2356685977	NFXNEAJDYTXPLG-UNMCSNQZSA-N	398.499	4.533	0	1	GJAF	
CC1(C)O[C@@]2([C@@H]3C[C@@H](CC4=CN[C](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@@H](N)C2	2356826632	LUMBDUWVBHMLQN-BHQAQYLNSA-N	398.615	4.520	0	1	GJAF	
C[C@@H]1CC2=CCC[C@H]2[C@]2(O1)C(=O)N(CC1CC1)c1cccc(Br)c12	36381975	DQALSQORJDZWEX-ASNKJTAVSA-N	388.305	4.546	0	3	GJAF	
CC(C)c1ccc(-c2onc(C(C)(C)C)c2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1	775510	MUECHZYKCPSLFM-MSOLQXFVSA-N	384.520	4.796	0	1	GJAF	
CCCC[C@H](Cl)C(=O)C(Br)=C(Br)Br	14769522	VWWNOUQQTBMHRI-YFKPBYRVSA-N	397.332	4.707	0	1	GJAF	biogenic
c1cc(C[C@H]2CCCCN2)cc(OCCCNc2nc3ccccc3s2)c1	26278595	AIQHRFSXISNZFH-GOSISDBHSA-N	381.545	4.862	0	1	GJAF	
O[C@@H](COc1cccc2ccccc12)CN1CCC(Cc2ccc(F)cc2)CC1	28772106	XGTFRECMTAZHFO-HSZRJFAPSA-N	393.502	4.673	0	1	GJAF	
COc1ccc(-c2nnsc2SCC(=O)Nc2ccccc2Cl)cc1	40420655	JYOSGZXEBOJQLX-UHFFFAOYSA-N	391.905	4.598	0	1	GJAF	
Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2noc(-c3ccccc3)n2)C1	95592205	PNIBYBLDGBGAGO-INIZCTEOSA-N	381.863	4.718	0	1	GJAF	
COc1ccc(-c2c(Cc3ccccc3)nn3c(O)c(Cl)c(C)nc23)cc1	103523607	PNNIBICRRWUBIB-UHFFFAOYSA-N	379.847	4.663	0	1	GJAF	
O=C(c1ccc(Oc2ncccc2[C@H]2CCCO2)cc1)c1nc2ccccc2[nH]1	139163856	PYQKQNHBHYHJMF-HXUWFJFHSA-N	385.423	4.833	0	1	GJAF	
CC(C)OC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(Cl)c(Cl)c1	169369478	YAFWAMJYNVYDSO-AQAGLWOGSA-N	380.315	4.811	0	1	GJAF	
Cc1nn(C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1Sc1ncccn1	473168842	LKQLLLBAKIPSFR-UHFFFAOYSA-N	393.394	4.540	0	1	GJAF	
Nc1ncc(-c2ccc(C(F)(F)F)nc2)cc1-c1ccc(C(F)(F)F)nc1	473169110	MCXIERGGMZGONT-UHFFFAOYSA-N	384.283	4.825	0	1	GJAF	
Cc1ccccc1NC(=O)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586988745	PIMNPKHSMOHIER-UHFFFAOYSA-N	394.430	4.641	0	1	GJAF	
CC(=O)[C@@H](c1ccccc1)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586991132	JLKUFENXPSBZSX-QFIPXVFZSA-N	379.415	4.873	0	1	GJAF	
Cc1ccc2nc([C@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1	587031846	PUQGKEVUQNGCSM-AAWHYMEISA-N	384.530	4.998	0	1	GJAF	
Nc1ccc(-c2ccc3nc([C@@H]4Cc5cc(Cl)ccc5O4)[nH]c3c2)cc1N	587079990	JJENZYLIPOHDKF-FQEVSTJZSA-N	376.847	4.724	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(Cl)cnc4[nH]3)c(F)c2)c1	587147354	NLLHVDHEWZYTAM-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(-c4ccccc4)cnc1Cl)[C@@H](C2)C3=O	587421094	NMLNQCBSJHIWTH-HRAATJIYSA-N	377.827	4.899	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)([C@H](C)Oc1ccc(Cl)cc1Cl)[C@@H](C2)C3=O	587422293	YAPPOGGOHAAELV-ZNUZLIQOSA-N	393.266	4.976	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ncc[nH]1)C1CCCCC1	587586537	COYAXZXYUIMZGF-XXBNENTESA-N	390.439	4.553	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)cc3cccnc23)N1	587736846	XEWMCBTYJSHEKV-APBUJDDRSA-N	389.243	4.899	0	1	GJAF	
CCCC[C@]1(c2ccccn2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587767862	BLLOSCNLHWPJED-DJJJIMSYSA-N	377.301	4.951	0	1	GJAF	
Cc1cc2c([nH]1)CC(C)(C)C[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587801400	FYNIEDMZLPVKCZ-MPBGBICISA-N	391.328	4.975	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C2CC2)(C(C)(C)C)N1	587814316	GYWAIBPTBQRFCA-NSPYISDASA-N	382.317	4.733	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3CCCC(=O)[C@@]3(C)CC2)N1	587816741	CJDHAUMJRXKPSD-OCCQLPPTSA-N	392.312	4.797	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc3ccsc3c2)N1	587859687	YHGVNPVJHLREDM-XYZCENFISA-N	377.282	4.822	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@]2(c1ccc([C@H](C)C(=O)O)cc1)C(C)C	963258658	PUWOORMLCWCBAS-FPTDNZKUSA-N	387.907	4.582	0	1	GJAF	
Cc1ccc(C(=O)[C@H](C)Oc2ccc([C@H]3NCCc4ccc(O)cc43)cc2)cc1	963341086	JXCPGVDQHQVALH-BXKMTCNYSA-N	387.479	4.586	0	1	GJAF	
c1ccc(-c2nc(Cn3cc(-c4cccnc4)nn3)oc2-c2ccccc2)cc1	1772644150	WZJAZOQAWPAZLM-UHFFFAOYSA-N	379.423	4.710	0	1	GJAF	
CC[C@H]1CCc2cc(OC)c(OC)cc2N1c1cc(OC)c(OC)c(OC)c1	1857763710	NCJWNSPEUKQAEX-HNNXBMFYSA-N	387.476	4.593	0	1	GJAF	
Fc1ccc(CN2CCOC[C@@H]2c2ncc(-c3ccc(Cl)s3)[nH]2)cc1	2356299689	MGMZLRLPUYVFOC-OAHLLOKOSA-N	377.872	4.504	0	1	GJAF	
CN(C)c1ccc(Nc2n[nH]c3ncnc(Nc4cccc(Cl)c4)c23)cc1	3815219	DBMNQXNYFIEZLF-UHFFFAOYSA-N	379.855	4.560	0	1	GJAF	
COc1cc(O)c(-c2c(C)cc(O)c3c(OC)cccc23)c2c1[C@@H](C)N[C@H](C)C2	13359216	YISKNJMMKQJMSA-ZIAGYGMSSA-N	393.483	4.839	0	1	GJAF	biogenic
Cc1ccc(NC(=O)N2CCCCC2)cc1Nc1nccc(-c2cccnc2)n1	28456322	JEQAFPBGTZWZSQ-UHFFFAOYSA-N	388.475	4.608	0	1	GJAF	
O=C(Nc1ccc2ccccc2c1)NC1CCN(C[C@@]23C=C[C@@H](CC2)C3)CC1	28710017	ZEMNTOCNSZRROT-UUOWRZLLSA-N	375.516	4.782	0	1	GJAF	
CC(=O)Oc1c(OC(C)C)c(OC(C)C)c(OC(C)=O)c2cc(Cl)ccc12	29315395	RFYYEPCULKPBKZ-UHFFFAOYSA-N	394.851	4.918	0	1	GJAF	
CC1(C)C[C@@]2(CN(Cc3ccc(C(F)(F)F)cc3)CCO2)c2ccccc2O1	40393886	KXSJCLVCDADBPR-OAQYLSRUSA-N	391.433	4.994	0	1	GJAF	
CN(C)CCCc1cccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)c1	45259798	SWEOHBUPPVVRBO-UHFFFAOYSA-N	383.499	4.695	0	1	GJAF	
CC(C)N(C(=S)NCCCNc1ccnc2cc(Cl)ccc12)C(C)C	64446964	IDJTZDOYPMTDOH-UHFFFAOYSA-N	378.973	4.684	0	1	GJAF	
CCCC(=O)Nc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)n1	66099454	FJIDBZVVGYIDEZ-UHFFFAOYSA-N	377.444	4.566	0	1	GJAF	
Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1[nH]ncc1C	142804961	ZPGDNPCFQISEPD-UHFFFAOYSA-N	384.483	4.585	0	1	GJAF	
O=C1O/C(=C/c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c2ccccc21	586905948	GWEYHLIQWQLAIC-NTUHNPAUSA-N	380.709	4.783	0	1	GJAF	
CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2cc3cn[nH]c3cc2[nH]1	587034824	MADXWHMDNFJUMG-CQSZACIVSA-N	389.484	4.925	0	1	GJAF	
COC(=O)c1ccc(Cc2cnc3cccc4c3c2-c2ccccc2C4=O)cc1	587107846	WRDAZJGZYGRONY-UHFFFAOYSA-N	379.415	4.824	0	1	GJAF	
COC(=O)c1ccc(COc2ccc(-c3cc4c5c(cccc5n3)CC4)cc2)o1	587215336	FYMQWCFZKVNQKH-UHFFFAOYSA-N	385.419	4.959	0	1	GJAF	
COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587354736	VMQOGCVHNXFFHY-GMAHTHKFSA-N	378.399	4.814	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CC[C@H](c4ccccc4)c4ccc(O)cc41)[C@@H](C2)C3=O	587448825	GNQNAESQSKLPGX-BORKOYIJSA-N	398.458	4.969	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnc(-c3ccccc3F)nc1)CC2=O	587465449	CWXLFIAOIKJOBI-HXUWFJFHSA-N	378.403	4.647	0	1	GJAF	
C[C@]1(CC(=O)Nc2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587500700	NNOAMNYUFYYXBH-JOCHJYFZSA-N	383.875	4.972	0	1	GJAF	
CCc1ccc([C@@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587530986	XQYKDNXYCATKOO-XMMPIXPASA-N	378.468	4.853	0	1	GJAF	
CCOC(=O)[C@@]1(c2ccc(SC)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587533391	STISFSDJZGFKJP-QHCPKHFHSA-N	396.508	4.711	0	1	GJAF	
COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl	587543577	LBGUZUWMBGJONQ-NQIIRXRSSA-N	382.799	4.757	0	1	GJAF	
CCCOc1cccc(Cc2nc3c(Cl)c(Br)cnc3[nH]2)c1	587571147	ZGUHCXAQDXONRQ-UHFFFAOYSA-N	380.673	4.753	0	1	GJAF	
COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Cl)c1	587698869	VVFSEEJXACYOTQ-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
CC1CCN(CC(C)(C)[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1	587768239	LZCMFOAJMUAYCA-IFXJQAMLSA-N	397.376	4.922	0	1	GJAF	
CCO[C@@H]1C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C12CCCC2	587808411	GNQCPYNJMXKUKU-OEPMTFCVSA-N	382.317	4.687	0	1	GJAF	
COc1cccc([C@@H](C)Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1	587929446	AWHSUXDLRPFPQV-JTQLQIEISA-N	385.336	4.967	0	1	GJAF	
COC(=O)c1cc2[nH]c(-c3cccc(-c4ccc(OC)cc4)c3)nc2cc1OC	587936624	WNDBWQLGIWYRCW-UHFFFAOYSA-N	388.423	4.701	0	1	GJAF	
CCCCCOc1cc2nc(CC[C@@H](C)CC(=O)O)[nH]c2cc1Br	587961662	VQXODGPQSVPEIP-GFCCVEGCSA-N	397.313	4.938	0	1	GJAF	
CCCCc1oc2ccccc2c1[C@@H]1NCCc2ccc(C(=O)N(C)C)cc21	962925359	MDFFYRIWWZJGTJ-HSZRJFAPSA-N	376.500	4.712	0	1	GJAF	
Cc1ccc(CC[C@@]2(C3CCC3)N[C@H](C(=O)O)Cc3cccc(F)c32)c(C)c1	962925606	WJYDQOMUWUYKAK-URXFXBBRSA-N	381.491	4.670	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(c1ccncc1)c1ccc(C(=O)O)cc1	963229660	ORQIGAZGYOVSMJ-BVZFJXPGSA-N	386.495	4.728	0	1	GJAF	
Cc1cc(OCc2nnc(SCc3ccccc3)o2)cc2oc(=O)cc(C)c12	1857655918	HIKULEVSSLFLKS-UHFFFAOYSA-N	394.452	4.664	0	1	GJAF	
CC1=CC[C@@H]2[C@]3(C)C(=C(C)[C@@H]4C[C@@H]43)C[C@]34C5=COC(C)(C)[C@@H]3C[C@H]1[C@@]24OC5=O	2356822224	FTFANYPHHGPNSJ-PPXZFCCTSA-N	378.512	4.940	0	1	GJAF	
O=C(NCc1ccc(Cc2c[nH]cn2)cc1)Nc1ccc(Cl)c(Cl)c1	4821674	YDLUHDHFPHDSPJ-UHFFFAOYSA-N	375.259	4.629	0	1	GJAF	
OC[C@H]1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1	13729529	ZZZDHNABOPUZQH-INIZCTEOSA-N	394.342	4.804	0	1	GJAF	
CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccc(C(N)=O)c3)cc12	14945744	WWXWQBFTSSQWAU-UHFFFAOYSA-N	388.393	4.625	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@]1(C)CCC(C(C)C)=C[C@H]1O2	15209974	IWJGCOAIVKYBPU-JPYJTQIMSA-N	386.488	4.825	0	1	GJAF	biogenic
O=C(CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13)c1cccs1	26664933	KQYOUOIJGNIBFU-MZKRTTBSSA-N	381.541	4.785	0	1	GJAF	
COC(=O)[C@@H]1[C@@H](c2ccc(-c3ccc(Cl)s3)cc2)C[C@@H]2CC[C@H]1N2C	28120037	KCLFVYJVMWCHLK-WFXMFSGNSA-N	375.921	4.808	0	1	GJAF	
COc1ccc([C@H]2CC(c3nc4ccccc4[nH]3)=NN2c2ccccc2)cc1OC	45283323	XDXAZWYFFUTPPU-OAQYLSRUSA-N	398.466	4.936	0	1	GJAF	
CCN(CC)CCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1	95562920	WXSCYTVZTZTYIF-ZHZULCJRSA-N	384.907	4.943	0	1	GJAF	
FC(F)(F)Cc1nnc2c(Cl)c(N3CCC(c4ccccc4)CC3)ccn12	95578002	OELKXJHZARSUDW-UHFFFAOYSA-N	394.828	4.872	0	1	GJAF	
Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nc(-c3cccs3)no2)C1	95588536	DNDIDJTUNMNOBB-ZDUSSCGKSA-N	387.892	4.780	0	1	GJAF	
CN1Cc2ccc(NC(=O)N[C@@H]3CCc4cc(C(C)(C)C)ccc43)cc2NC1=O	145695595	JTSGRJHEDWCLNS-LJQANCHMSA-N	392.503	4.770	0	1	GJAF	
Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1	148081738	PKPRKZDRNVWLPF-UHFFFAOYSA-N	378.453	4.518	0	1	GJAF	
Cc1cc(C)c2ccc(=O)n(CCN(C3CCCCC3)C3CCCCC3)c2n1	169336346	JHGWMHKFPNWBKN-UHFFFAOYSA-N	381.564	4.981	0	1	GJAF	
CCC(=O)[C@H]1[C@H](c2ccc3c(C(C)=O)c(OC)ccc3c2)C[C@H]2CC[C@H]1N2C	253690110	CRYQFGVERCHAIU-CWMLTSOLSA-N	379.500	4.596	0	1	GJAF	
CC1=C(c2ccc3nc(-c4c(C)cccc4-c4ccccc4)[nH]c3c2)NNC(=O)C1	586878966	NFAFCMPKIMODNK-UHFFFAOYSA-N	394.478	4.961	0	1	GJAF	
COC(=O)c1ccc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c2n1	587071222	KSRKTFZHFALSEH-UHFFFAOYSA-N	399.237	4.780	0	1	GJAF	
O=C(O)c1ccc(F)c(-c2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)c(F)c2)c1	587138392	HFEYQXUXUREAEM-UHFFFAOYSA-N	394.333	4.572	0	1	GJAF	
Fc1cc(C(F)(F)F)c2nc(-c3ccc(F)c(Br)n3)[nH]c2c1	587155892	UVDIMBJDDJCMDC-UHFFFAOYSA-N	378.098	4.684	0	1	GJAF	
COC(=O)c1cccc2nc(Cc3cccc(-c4ccc(F)cc4OC)c3)[nH]c12	587158739	GUDPKDXMAYSPRW-UHFFFAOYSA-N	390.414	4.755	0	1	GJAF	
CC(C)Oc1ccc2nc(C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c2c1	587204829	MCKRBYKTWDONRH-QGZVFWFLSA-N	375.513	4.832	0	1	GJAF	
CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1	587247445	MDXLBQIEDHCQEC-UHFFFAOYSA-N	399.376	4.738	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(C=COc3cc(F)ccc32)[C@H]1c1ccc(F)cc1	587330933	GHRUMCOFQPUSCC-GMAHTHKFSA-N	392.357	4.831	0	1	GJAF	
COCC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587349968	QWCMIOSDROGYJN-LADGPHEKSA-N	392.426	4.822	0	1	GJAF	
COc1ccc(-n2cccc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cl	587377656	XLZSHUVPSYBXTO-FQEVSTJZSA-N	382.847	4.736	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(Cl)c(Cl)cc3c1OCCO3)O2	587379700	WBZWXVXPWBBWPF-LJQANCHMSA-N	394.254	4.536	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1c[nH]c4c(Br)cccc14)[C@@H](C2)C3=O	587416966	HBVBKBKVFCDERH-RBZFPXEDSA-N	398.256	4.602	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(Cl)c(OC(C)C)c(OC)c1)[C@@H](C2)C3=O	587420986	KDOCERLNNJFERR-VBKZILBWSA-N	388.847	4.633	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccc(OCc4cccs4)c1)[C@@H](C2)C3=O	587451982	PQLKUCSKFPNCMQ-AVRDEDQJSA-N	378.449	4.824	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Br)cc(C)c1O)CC2=O	587459482	XNTOVGAYEQEBJR-KRWDZBQOSA-N	391.261	4.828	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(N)cc1)(c1ccc(F)cc1)CC2=O	587469248	YWWKWIWVWGVEHV-DEOSSOPVSA-N	391.442	4.975	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCOc3cc4c(cc31)CCC4)CC2=O	587493851	WKWQCLRVMPDHPX-DEOSSOPVSA-N	378.468	4.867	0	1	GJAF	
CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1COC(C)=O	587523567	KIDIATHMUXMWMG-QHCPKHFHSA-N	394.467	4.734	0	1	GJAF	
C[C@H](OC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1	587598993	CZXRNMNUJLLKBS-JHVJFLLYSA-N	376.408	4.500	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(-c3ccccc3)[nH]n2)N1	587799420	WWCGIIZMKTYCMH-WLRWDXFRSA-N	386.268	4.602	0	1	GJAF	
COc1ccc2c(c1)CC[C@@]1(C2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587806287	HFVBRSDYZDVFJK-YUNKPMOVSA-N	390.296	4.515	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]nc2-c2ccsc2)N1	587855305	UMDCMCIPCVVFAJ-HUTHGQBESA-N	392.297	4.663	0	1	GJAF	
Cc1ccc(NC(=O)N2[C@@H](C)CN(C(=O)c3cc4ccccc4o3)C[C@H]2C)cc1	1857554199	UMAIKBWSJVEAIU-CALCHBBNSA-N	391.471	4.508	0	1	GJAF	
CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)cc1	4239205	RAHHIAKSSQZMMH-UHFFFAOYSA-N	382.467	4.611	0	1	GJAF	
O=c1c2cc(F)ccc2nc(CNc2ccccc2F)n1-c1ccccc1Cl	13862781	CRTCTLBOOPUUJU-UHFFFAOYSA-N	397.812	4.929	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)[nH]n1	16051617	NTMADESEDXKNFZ-UHFFFAOYSA-N	399.882	4.979	0	1	GJAF	in-vivo
COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2c(C)c(C(C)=O)oc12	26259888	WHVLKHKNUNQGLI-UHFFFAOYSA-N	393.226	4.907	0	1	GJAF	
COc1ccc(Br)cc1CCc1ccccc1-c1ncc(C)n1C	27206500	FIUOROCFBVCBCS-UHFFFAOYSA-N	385.305	4.952	0	1	GJAF	
O=C(O)c1ccc(-n2ccc3cc(OCCCNc4ccccn4)ccc32)cc1	28475418	YWHXQIYGYKETHP-UHFFFAOYSA-N	387.439	4.605	0	1	GJAF	
O=C(O)CC[C@@]1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1	49089848	WODRVGVVTPASNM-NRFANRHFSA-N	386.879	4.771	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@]1(C)CC=CC(=O)N1	64453551	CWHVJKZACPSXJF-SMUKYFJDSA-N	381.560	4.969	0	1	GJAF	
O[C@H](c1ccc(OCc2cccc(OCCN3CCCCC3)c2)cc1)C1CC1	66258365	SXLMMGJWKSFVCX-DEOSSOPVSA-N	381.516	4.574	0	1	GJAF	
c1ccc(-n2cc(-c3ccc4c(c3)Cc3c[nH]nc3-4)c(-c3ccncc3)n2)cc1	71334223	WQOHCLXKZOFZAI-UHFFFAOYSA-N	375.435	4.896	0	1	GJAF	
COc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c3ccccc23)CC1	103266302	GASTUPVIXCCPIC-UHFFFAOYSA-N	397.522	4.961	0	1	GJAF	
CC1=Nc2nc3ccccc3n2[C@H](c2ccco2)[C@H]1C(=O)Nc1ccc(F)cc1	169724315	VRXAOUYMQGHMEO-VQTJNVASSA-N	388.402	4.719	0	1	GJAF	
CCc1ccc([C@H]2C[C@@H](C)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2)cc1	263620330	CVQMYJIZDVAJAR-QVKFZJNVSA-N	392.478	4.633	0	1	GJAF	in-vitro
O=C(Nc1nsc2ncc(-c3ccc4c(c3)OCO4)cc12)C1CCCCC1	299820460	HBSSVIWDNWXSOY-UHFFFAOYSA-N	381.457	4.606	0	1	GJAF	
Cc1c(F)ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12	586986064	VEUWWTKYRSOKTP-GOSISDBHSA-N	388.284	4.958	0	1	GJAF	
FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2ncc(Cl)cc2[nH]1	587091365	JBCWXBZTNUFLFT-UHFFFAOYSA-N	396.678	4.633	0	1	GJAF	
Nc1ccc(-c2nc3c(Cl)c(Br)cnc3[nH]2)c(C(F)(F)F)c1	587095665	PQIASPGVIBQGIR-UHFFFAOYSA-N	391.578	4.642	0	1	GJAF	
O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2cccc(Br)c2[nH]1	587108678	OSWRYCFVVJINSQ-UHFFFAOYSA-N	385.139	4.709	0	1	GJAF	
CSc1ccc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c2c1	587172322	FTKKLRQYHIQUTJ-UHFFFAOYSA-N	383.423	4.880	0	1	GJAF	
C[C@@]1(c2ccc3[nH]ncc3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587346073	KZXQSFBDHBHXSO-GGAORHGYSA-N	388.398	4.682	0	1	GJAF	
CCC[C@@]1(c2c(C)n[nH]c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587346799	NKBPTJVBLOCMQV-GMAHTHKFSA-N	394.446	4.926	0	1	GJAF	
CC(C)(C)CC[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356215	ZORCANPHBYPEGU-GCJKJVERSA-N	386.419	4.540	0	1	GJAF	
C[C@@]1(c2nc3c(s2)CCC3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587371901	GTGXOMRPVNHFQL-SIKLNZKXSA-N	395.455	4.751	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(=O)O)(c1ccc(C(C)(C)C)cc1)O2	587410292	ZMTUMDKGPVPDSW-QHCPKHFHSA-N	381.472	4.600	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(Cl)nc3scc(C)n13)CC2=O	587499466	NGSCXGSJDIZJOK-AWEZNQCLSA-N	376.865	4.722	0	1	GJAF	
C[C@@]1(c2nc(Br)ccc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587504013	LUYDKORFXNEXHT-IBGZPJMESA-N	390.252	4.743	0	1	GJAF	
COC[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587704388	SWRIJXUEZQQEGX-ADLMAVQZSA-N	398.703	4.666	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587758561	QTKOLHCQXSRXLL-MGNBDDOMSA-N	380.305	4.606	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C(C)(C)O)cc2)N1	587827770	QSLNMMGEXABOOX-ODXCJYRJSA-N	392.312	4.613	0	1	GJAF	
CCCSc1ncc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cn1	587848720	XQCLPVHRYYZOKI-QLJPJBMISA-N	396.329	4.504	0	1	GJAF	
CCN(c1ccc(-c2csc(-c3ccccc3Cl)n2)cc1)S(C)(=O)=O	587923522	UXXIBUILRJUEBR-UHFFFAOYSA-N	392.933	4.916	0	1	GJAF	
Cc1ccc([C@@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1O	962959229	SIQQKLXOJOVBNA-HXUWFJFHSA-N	391.433	4.634	0	1	GJAF	
CCCCC[C@]1(CP(=O)(OC)OC)N[C@@H]2CC[C@@H]2c2ccc(OC)cc21	962990845	BXSRNGIQNQHUCW-MISYRCLQSA-N	381.453	4.806	0	1	GJAF	
c1cncc(CN2CCc3sccc3[C@@H]2c2nccnc2-c2ccsc2)c1	963000684	WMMGJWZBQCOWLH-OAQYLSRUSA-N	390.537	4.809	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@H]3c1cccc(-c2cccc(O)c2)c1	963060236	RXYYCDHJLLVMRH-DEOSSOPVSA-N	382.463	4.851	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@H]2c1c(C)nn(Cc2ccc(C)cc2)c1C	963259131	RMXIBZOPQMFDKM-HSZRJFAPSA-N	395.934	4.754	0	1	GJAF	
COc1cccc(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@@H]2O)c1	1772641721	NGTRCVVHHREYLP-FGZHOGPDSA-N	378.859	4.675	0	1	GJAF	
COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C3CC3)c2)ccn1	1772644612	WFKGXEHYQJXRJE-QHCPKHFHSA-N	397.519	4.947	0	1	GJAF	
Cc1ccc(Cl)cc1-c1cc(C(=O)NCc2ccc(C(F)(F)F)cc2)[nH]n1	61906334	MSBURAYOBQBSDP-UHFFFAOYSA-N	393.796	4.987	0	3	GJAF	
COc1ccc(NC(=S)N2CC[C@H]3C[C@H]2c2c(Cl)cccc23)c(OC)c1	103055877	KHEKXNDMOURSKY-SJCJKPOMSA-N	388.920	4.988	0	3	GJAF	
Cc1cc(=O)c(Oc2ccc(Cl)cc2F)c(-c2ccc([S@@](C)=O)cc2)o1	3986165	NFRYFKOUAODBAF-SANMLTNESA-N	392.835	4.937	0	1	GJAF	
CCOC(=O)c1[nH]c2ccccc2c1Sc1cc(OC)c(OC)c(OC)c1	13680300	BGKNFCNDXMFMQW-UHFFFAOYSA-N	387.457	4.522	0	1	GJAF	
O=c1c2cn(Cc3ccccc3)c3ccccc3c-2nn1CCc1ccccc1	26638317	TVYVNSNRPDZOIF-UHFFFAOYSA-N	379.463	4.594	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43/C=C\Br)[C@@H]1CC[C@@H]2O	28570599	REWRFXZVVOUSFK-FUOJFWRFSA-N	381.354	4.560	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](CCc2c(Cl)cc(Cl)cc2Cc2ccccc2)O1	29480404	DHNDRUZIHILXFQ-IAGOWNOFSA-N	379.283	4.583	0	1	GJAF	
Fc1ccc(-c2cn3nc(Cc4ccc(Br)cc4)sc3n2)cc1	71281911	XLRSMDSZBXCVMN-UHFFFAOYSA-N	388.265	4.950	0	1	GJAF	
Cc1cccnc1-c1noc(C2CCN(C(=O)Nc3ccccc3Cl)CC2)n1	72179502	CUYCSXJVAWBMMC-UHFFFAOYSA-N	397.866	4.505	0	1	GJAF	
Fc1ccc(Cn2c([C@H]3CCCN(Cc4ncco4)C3)nc3ccccc32)cc1	73222886	LUFOXAFMTZDQHJ-SFHVURJKSA-N	390.462	4.591	0	1	GJAF	
O=C1NC(=O)[C@@H](Cc2ccc(OCc3cccc(-c4ccccc4)c3)cc2)S1	116990399	ZHCCOCHGGXMSFN-OAQYLSRUSA-N	389.476	4.827	0	1	GJAF	
Fc1ccccc1N1CCC(COc2nc3ccsc3n3cccc23)CC1	169329282	JVWXIFRXQIPLKZ-UHFFFAOYSA-N	381.476	4.984	0	1	GJAF	
CCCn1ncnc1[C@@H]1C(C)=Nc2ccnn2[C@@H]1c1ccc(Cl)c(Cl)c1	169729634	FLSQQRJZMWZPHA-IAGOWNOFSA-N	389.290	4.671	0	1	GJAF	
C[C@H](NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccccc1)c1ccc(F)cc1	299874828	BZJQYSNNXDYCLC-POCHDABASA-N	388.442	4.795	0	1	GJAF	
Oc1c(-c2nc3c(Br)cnc(Cl)c3[nH]2)ccc2c1CCCC2	586897357	BXGBEFXKHJALIR-UHFFFAOYSA-N	378.657	4.625	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c(CCc3cc4ccccc4o3)nc2c1	586903280	HZKUMQBJTADHMJ-UHFFFAOYSA-N	399.244	4.643	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1cc(Cl)cnc1CC3	586986171	OLIGKJFESRKHPA-UHFFFAOYSA-N	384.822	4.966	0	1	GJAF	
O[C@@H](c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)c1ccccc1Cl	587059020	LBVVLVIMCHQDAJ-CYBMUJFWSA-N	377.149	4.850	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc([C@H]4C[C@@H]4C(F)(F)F)[nH]c3c2)cc1	587092362	FBJWWZKNRRTFBW-KBPBESRZSA-N	376.334	4.808	0	1	GJAF	
O=C(O)c1cc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2cc1F	587152369	ZSACJISBWFMDIA-LJQANCHMSA-N	398.340	4.847	0	1	GJAF	
CC(C)Oc1ccc2nc(-c3cccc(C(=N)NC(=O)OC(C)(C)C)c3)[nH]c2c1	587203935	QVYPAMYROJBTCB-UHFFFAOYSA-N	394.475	4.867	0	1	GJAF	
C[C@]1(c2nc3ccccc3o2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587347793	QBJVJBZHKBTYFE-OFNKIYASSA-N	389.382	4.947	0	1	GJAF	
CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(F)(F)F	587383297	VPHMNEFAMNIAIW-QGZVFWFLSA-N	395.377	4.624	0	1	GJAF	
COc1cc2c(cc1[C@@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)CCC2	587602138	WRALKTYMCDRGDN-QPPBQGQZSA-N	388.419	4.592	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn3cc(Cl)ccc3n2)N1	587701031	ACDGRJLCQWPMCJ-XLFHBGCDSA-N	394.675	4.513	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(F)c1	587726425	XIZGEQHMBJIPPY-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc3ccc(F)cc3s2)N1	587727355	BPDNYAFBQUJSRM-PWJLMRLQSA-N	395.272	4.961	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(N3CCCC3)c2)N1	587763907	AOYACNAUJCUKIX-RBZFPXEDSA-N	389.312	4.812	0	1	GJAF	
CCOc1ccccc1OCc1nc2cc(Br)c(F)c(F)c2[nH]1	587779726	FVOPHKRIFDKGRZ-UHFFFAOYSA-N	383.192	4.581	0	1	GJAF	
CCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C	587799996	DFCCVBFTGFYPCZ-CWTRNNRKSA-N	378.285	4.919	0	1	GJAF	
CCOc1c(OC)cccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587802784	UXUNVVOITQIAHU-ADLMAVQZSA-N	394.284	4.619	0	1	GJAF	
COc1ccc2oc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2c1	587835622	WSIBSGAHGOLGAH-DGIBIBHMSA-N	390.252	4.967	0	1	GJAF	
O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(CCCCCCC2(F)F)N1	962692448	DZTIRMMOQJGSKF-HOCLYGCPSA-N	395.343	4.628	0	1	GJAF	
Cc1nn(C)c(Oc2ccccc2)c1[C@H]1c2c(F)cccc2C[C@H]2CCCN12	963098499	IDZVYLACSSTEKA-VGSWGCGISA-N	377.463	4.770	0	1	GJAF	
COc1cc(-c2cc3ccccc3s2)cc2c1OCCN(C(=O)C1CC1)C2	1772600432	JSUXEVDVNBJBEW-UHFFFAOYSA-N	379.481	4.708	0	1	GJAF	
Nc1ncc(-c2ccc(C(=O)NC3CC3)cc2)cc1-c1ccc(F)c(Cl)c1	1857621360	DTIXIVWOJUNDTD-UHFFFAOYSA-N	381.838	4.683	0	1	GJAF	
CC(C)C[C@@H]1C[C@@]2(Oc3c(C=O)c(O)c(C=O)c(O)c31)[C@H]1CC[C@@H](C1)C2(C)C	2356441364	PAWNVKBKXALINZ-LEKSOVDPSA-N	386.488	4.830	0	1	GJAF	
Cn1/c(=N/c2ccccc2)[nH]c2cnc(Nc3ccc(OC(F)(F)F)cc3)cc21	82082083	URCSOWHQDNEUFJ-UHFFFAOYSA-N	399.376	4.776	0	3	GJAF	
C[C@H](C(=O)NCc1ccccc1)n1c(-c2ccc3c(c2)CCO3)nc2ccccc21	95603710	LFPLSCOPXTUNNL-QGZVFWFLSA-N	397.478	4.516	0	3	GJAF	
COc1cccc(-c2cc3c(Nc4ccc5c(c4)OCCO5)nccc3n2C)c1	205225489	BPUNVVRCKCDUNY-UHFFFAOYSA-N	387.439	4.764	0	3	GJAF	
CN(CCCCc1c[nH]cn1)CC[C@H](c1ccc(Cl)cc1)c1ccccn1	11686296	QJPBTFRGWJLPSI-OAQYLSRUSA-N	382.939	4.935	0	1	GJAF	
CC(C)n1c2c(ccc1=O)[C@H](NCCc1ccc(Cl)c(Cl)c1)CCC2	13743283	RBNPZZCPXPUOFM-GOSISDBHSA-N	379.331	4.946	0	1	GJAF	
CC(C)(C)c1cc(C(=O)Cn2c(N)nc3ccccc32)cc(C(C)(C)C)c1O	26726305	KIUZJAMQINOKIW-UHFFFAOYSA-N	379.504	4.802	0	1	GJAF	
C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCCN2C(=O)C(F)(F)F	26969952	KAIIHWJRRCUXFV-UTNZCHACSA-N	387.486	4.533	0	1	GJAF	
CCCCCCc1c(C(=O)OCC)cn(Cc2ccccc2)c1CC(=O)OCC	28469328	VKAVSGPBFKARFI-UHFFFAOYSA-N	399.531	4.942	0	1	GJAF	
COc1ccc(-n2cc3c(n2)c(NC(=O)c2ccccc2)nc2ccccc23)cc1	28710898	RPXVQXPLNOJZBB-UHFFFAOYSA-N	394.434	4.835	0	1	GJAF	
FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3ccccn3)nn2)c1	40422916	BEUPCECJIAKRRL-UHFFFAOYSA-N	395.388	4.960	0	1	GJAF	
N[C@@H]1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)cc2)C1	45211322	RGACTMSNPYSYCX-OAQYLSRUSA-N	386.474	4.569	0	1	GJAF	
CCN(C)C(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1ccccc1	82133819	YNTNDUSNEDNTDO-BEKAIBRUSA-N	392.547	4.718	0	1	GJAF	
CCC(CC)c1nc2c(NCc3ccc(C)cc3)ncnc2n1C[C@H]1CCCO1	82179379	QIHHTPAIAZPLMJ-LJQANCHMSA-N	393.535	4.829	0	1	GJAF	
c1ccc2c(SCc3ccc(-c4ccc(-c5nnn[nH]5)cc4)cc3)ncnc2c1	95604676	FFVGBEHBEKCRNZ-UHFFFAOYSA-N	396.479	4.769	0	1	GJAF	
COc1cc(/C=C/CO)cc(OC)c1OCCC/C=C(\C)C/C=C/C(C)(C)O	95910773	YVSCKGOCDLCJCI-UIZUUYOWSA-N	390.520	4.532	0	1	GJAF	biogenic,in-vitro
CCOC(=O)[C@@H](c1cccc(OC)c1)C(c1ccc(O)cc1)c1ccc(O)cc1	96931868	SATIVRSRNMOTKB-QHCPKHFHSA-N	392.451	4.585	0	1	GJAF	
CC[C@H]1[C@H](C)C(=O)C[C@@]23CCN(CC4CCC4)[C@H](Cc4ccc(OC)cc42)[C@H]13	101759524	QRFWDSLATKWFKE-HVHOMMFUSA-N	381.560	4.615	0	1	GJAF	
O[C@H](CN1[C@@H]2CC[C@@H]1CC(c1ccccc1)C2)c1cccc(Br)c1	137904600	OPZPEBWJFYVOEI-NJDAHSKKSA-N	386.333	4.893	0	1	GJAF	
Cc1csc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)n1	147335584	TYQGWYQOYDYYSB-UHFFFAOYSA-N	395.434	4.669	0	1	GJAF	
Cn1nc(C(F)(F)F)cc1-c1cnc2[nH]c(-c3c(F)cccc3F)cc2c1	206920492	NGOPGRFDJWPANO-UHFFFAOYSA-N	378.304	4.927	0	1	GJAF	
COc1ccc(C(=O)n2c(-c3cn(C)c4ccccc34)nc3ccccc32)cc1	473100606	IIKFDGGKZOOCSR-UHFFFAOYSA-N	381.435	4.892	0	1	GJAF	
O=C(CCCc1nc2ccc(F)c(Br)c2[nH]1)c1ccc(Cl)cn1	587082101	KJEWAFWLQZHJQX-UHFFFAOYSA-N	396.647	4.719	0	1	GJAF	
Cc1ccc2c3c(cc(-c4ccccc4OCC(=O)O)nc13)-c1ccccc1C2=O	587096956	MNXLRTKRELDYRG-UHFFFAOYSA-N	395.414	4.885	0	1	GJAF	
Fc1ccc(O[C@H](c2ccccc2)c2nc3cc4cn[nH]c4cc3[nH]2)cc1F	587150581	MFUFKCFCGIVQLM-HXUWFJFHSA-N	376.366	4.886	0	1	GJAF	
COc1cc2nc([C@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c2cc1C	587191032	KKQASZNVSMQIOZ-IBGZPJMESA-N	381.476	4.836	0	1	GJAF	
NC(=O)Nc1cccc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1	587241675	FZKHUGGRWUEXGZ-UHFFFAOYSA-N	399.170	4.502	0	1	GJAF	
COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1F	587333979	OJVJOWZNUUGRKQ-FYYLOGMGSA-N	396.389	4.953	0	1	GJAF	
CCOc1cc(Cl)c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC	587419503	DPRKQLNIVPLGAM-SZNDQCEHSA-N	388.847	4.635	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(Cl)cc1)(c1cncnc1)CC2=O	587462912	RKKSGLNYMLJQIV-QFIPXVFZSA-N	394.858	4.697	0	1	GJAF	
Cc1cc(C)nc(SC[C@@]2(C3CC3)CC(=O)c3ccc4c(c3O2)CCCC4)n1	587530756	DTHLWLNEPVCLMG-HSZRJFAPSA-N	394.540	4.879	0	1	GJAF	
Nc1ccc2c(c1)CCCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587579475	NTKSBUPCSBYUTD-ZJSXRUAMSA-N	387.435	4.558	0	1	GJAF	
C[C@]1(c2nc3ccccc3s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587620100	XFLXTZDXIUCUOL-AVRDEDQJSA-N	389.432	4.879	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3cc(F)ccc3n2)N1	587737485	ZZWLUICTTYWWGQ-OVWNDWIMSA-N	389.243	4.899	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](N=O)[C@@H]1CC[C@@]2(C)C1(C)C	587741734	OTRWREJVJNVEKF-WPAKUKMDSA-N	395.316	4.909	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2oc3ccccc3c2N)N1	587743281	CTMRPJFKAXMZOL-GIGQVBGESA-N	389.268	4.714	0	1	GJAF	
CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587802780	UVSATVFXDOUCQS-WLRWDXFRSA-N	394.284	4.619	0	1	GJAF	
O=C(c1cccc(OC(F)(F)C(F)F)c1)n1nc2cc1Oc1ccc(F)cc1-2	587874031	OIHUTNSTVBTOPK-UHFFFAOYSA-N	396.271	4.720	0	1	GJAF	
CCCCC[C@H](C(=O)OCC)[C@@]1(C)c2cc(OC)ccc2CCN1C(C)C	962095266	YHMYZDMLTCHGDM-OFNKIYASSA-N	375.553	4.937	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@H]2c1ccccc1OCc1c(C)noc1C	963259014	QJAVPEWVHTWSSV-QFIPXVFZSA-N	398.890	4.768	0	1	GJAF	
C[C@H](NC(=O)/C=C/c1ccccc1)C1CCC(c2cccc(F)c2)(N(C)C)CC1	1772578694	GBEAGIOBMHYMLG-UDFYMERASA-N	394.534	4.991	0	1	GJAF	
NCCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1	1772597332	DZIORSPVMXABNW-UHFFFAOYSA-N	378.086	4.906	0	1	GJAF	
COc1cc(Nc2nc(Cl)cc3c(C(C)C)n[nH]c23)cc(OC)c1OC	1772641231	FUEDGAAZRJTKOK-UHFFFAOYSA-N	376.844	4.504	0	1	GJAF	
Cc1ccc(C(=O)c2cccc(COc3ccc(C4=NCCO4)cc3)c2)s1	1857575833	HMNFDCHLDMZALB-UHFFFAOYSA-N	377.465	4.643	0	1	GJAF	
CC1CCN(C(=S)SCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1	1857652704	DACVTJDBQILOND-UHFFFAOYSA-N	399.585	4.771	0	1	GJAF	
Cc1cccc(C(=O)Nc2nc3ncccn3c2-c2ccc(C(F)(F)F)cc2)c1	203465948	YNEOYBSDTJGICV-UHFFFAOYSA-N	396.372	4.976	0	3	GJAF	
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1noc2c1CCCC2	4881286	VIPKPRFYCURKRZ-UHFFFAOYSA-N	396.468	4.711	0	1	GJAF	
O=C1CC[C@]2(c3ccc(Cl)cc3)S[C@H](COc3ccc(Cl)cc3)CN12	27522080	JSAHNIODRNEOHI-PKOBYXMFSA-N	394.323	4.963	0	1	GJAF	
COc1ccc2nc(N[C@H]3C[C@H]4C[C@H](NCc5ccsc5)[C@@H]3C4)cc(C)c2c1	28950860	VQOMNSKUNPUMQB-XEHJXZTKSA-N	393.556	4.982	0	1	GJAF	
COc1cc(OC)c2c(OC(=O)c3ccc(Cl)cc3Cl)ccnc2c1	45298806	VAEREDPGDTWPIE-UHFFFAOYSA-N	378.211	4.778	0	1	GJAF	
COc1ccccc1-n1c(Nc2nc(-c3ccccc3)cs2)n[nH]c1=S	49112971	HUODMFSLGRMSHE-UHFFFAOYSA-N	381.486	4.806	0	1	GJAF	
c1cnc(OC2CCN(c3ccc4ccccc4n3)CC2)c(C2CCOCC2)c1	96168972	MXYQCTJUZGRZLB-UHFFFAOYSA-N	389.499	4.572	0	1	GJAF	
CC1(C)CC=C(c2cc(C3(C#N)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1	141207160	DBIIGPLLOJOGAY-UHFFFAOYSA-N	385.471	4.682	0	1	GJAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cccc3ccccc23)n1	142166635	VZRWGPCOHZYQEP-HNAYVOBHSA-N	376.460	4.784	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1cccc(OC(F)F)c1	166982414	NARHBIYXYMDLPF-MRXNPFEDSA-N	391.414	4.559	0	1	GJAF	
Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2cccc(C)c2C)n1	200881786	MDARWIHWEQROKT-QFIPXVFZSA-N	388.467	4.620	0	1	GJAF	
O=C1C[C@@H](CCCN2CCCCC2)Oc2c(Br)cc(Cl)cc21	299820434	BKLFETDYHBVDAJ-CYBMUJFWSA-N	386.717	4.702	0	1	GJAF	
COc1ccc(C=O)c2cc(-c3nc4c(Br)cc(C)cc4[nH]3)oc12	586902608	ALVWYTROBSJGAQ-UHFFFAOYSA-N	385.217	4.868	0	1	GJAF	
CN1CCC[C@H]1[C@@H]1CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586987431	AWVSMJCKHROMNI-LPHOPBHVSA-N	384.479	4.666	0	1	GJAF	
Cc1ccc2c(ccc3nc(-c4ccc5[nH]nc(Br)c5c4)[nH]c32)n1	587007819	SEMRDSPLDMKTMU-UHFFFAOYSA-N	378.233	4.725	0	1	GJAF	
Cc1cc(Br)cc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c12	587069941	MTXWCHURDHBVFI-GFCCVEGCSA-N	378.701	4.572	0	1	GJAF	
OCc1ccc(F)c(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1	587140805	RJDKLPXLMPNRBB-UHFFFAOYSA-N	389.146	4.643	0	1	GJAF	
CSc1ccc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c2c1	587258463	KQGUKFNAJYNZDO-SFHVURJKSA-N	390.512	4.857	0	1	GJAF	
Cc1cccc(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1	587339525	QQFMMDCAZHYADP-JTHBVZDNSA-N	377.415	4.595	0	1	GJAF	
CN(C)/C=C/[C@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340536	VCVKZAMFMVHJOW-MUHIBDNSSA-N	383.463	4.750	0	1	GJAF	
CCCCCC[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587355230	TYOGFZCRBCUFJI-KNQAVFIVSA-N	386.419	4.684	0	1	GJAF	
COc1ccc(/C(=C\N(C)C)[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587514115	VKOPIMLQFQZOQZ-QFVBLGFASA-N	377.484	4.511	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@]2(CC[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)C1	587518112	AWTZJCUBSZNMJM-RPWUZVMVSA-N	397.515	4.690	0	1	GJAF	
Cc1nn2c3ccccc3n(C)c2c1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587527930	VNLYNTIAMHWBQG-RUZDIDTESA-N	399.494	4.894	0	1	GJAF	
CC[C@@]1(C2CCC(OC)CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587598436	AWEHRSXCGVLDBD-SCMFWSBQSA-N	382.456	4.708	0	1	GJAF	
Cc1cc2c(cc1C)[C@]1(CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587610583	PVBHOPIOFSCVGM-URXFXBBRSA-N	388.419	4.649	0	1	GJAF	
CC(C)(C)c1cnc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1	587616059	YTKNNKNXXISLHP-QFBILLFUSA-N	381.453	4.849	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)cnc2Cl)N1	587703863	HQZQXJUAYMLLCZ-JKYUHCHBSA-N	390.083	4.914	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(COCc2ccccc2)N1	587801808	NPJWGJFFDQGURC-YJYMSZOUSA-N	378.285	4.554	0	1	GJAF	
COc1c(C)cccc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587804680	CDRFGTSCSWDAAO-BLVKFPJESA-N	378.285	4.703	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cc[nH]n3)s2)N1	587847865	MBTFDHPTDBKMOX-XYZCENFISA-N	392.297	4.663	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCSc3ccccc32)N1	587854866	DNIIASUEHGDETM-ZMZPIMSZSA-N	378.310	4.862	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc2c(c1)OCCO2	587865882	NMANWKCUTSDVEP-UHFFFAOYSA-N	390.361	4.728	0	1	GJAF	
O=C(C[C@]1(c2ccc(F)cc2)c2ccc(F)cc2C[C@H]2CCCN21)C(F)(F)F	963088287	DLQAWNRELFGHSD-XLIONFOSSA-N	395.371	4.750	0	1	GJAF	
COC(=O)C1=CCC[C@@H]2[C@]1(COC(C)=O)CC[C@@H](C)[C@@]2(C)CCc1ccoc1	2356383054	XGJQGQBFGGRCLX-JPVDLGIESA-N	388.504	4.707	0	1	GJAF	
CC(C)=CC[C@@H](O)C(C)=C[C@@H](O)CC(C)=CCOc1ccc2ccc(=O)oc2c1	2356685976	NFXNEAJDYTXPLG-RBBKRZOGSA-N	398.499	4.533	0	1	GJAF	
Cc1cc(C(F)(F)F)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n1	95570441	KNEOAOVMDUDEPK-UHFFFAOYSA-N	399.825	4.789	0	3	GJAF	
S=C(Nc1cccc(Cl)c1)NC1C[C@@H]2CCC[C@@H](C1)N2C1CCCC1	1370087	BREACPWXLAMJQV-OALUTQOASA-N	377.985	4.955	0	1	GJAF	
O=C1CN(C(=O)C2CCCCC2)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1	2456602	XVFNHNLJQIFTEU-NRFANRHFSA-N	382.891	4.790	0	1	GJAF	
Cc1ccc(C)c(NS(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)c1	2468015	MZNUUGFCDDTHCF-UHFFFAOYSA-N	377.469	4.648	0	1	GJAF	
CCOC(=O)c1oc2cccc(OCCCNCc3cccnc3)c2c1C(C)C	5844566	ALTJVRJYLMTZGU-UHFFFAOYSA-N	396.487	4.687	0	1	GJAF	
CN(C)C(=O)C[C@]1(O)CCC[C@H](/C=C/[C@@H](F)CCCCc2ccccc2)C1	27563730	IOBHCKLJWUGODE-DVUTXCTHSA-N	375.528	4.693	0	1	GJAF	
CCCC[C@H]1CCC(NC(=O)CCc2ccc3cc(O)ccc3c2)=C(C(=O)O)C1	49055207	OKICQHFHIWZRTA-INIZCTEOSA-N	395.499	4.923	0	1	GJAF	
Fc1ccc2nc([C@@H]3CCN(Cc4cccc(OC(F)(F)F)c4)C3)[nH]c2c1	51076703	RSCPVUZITIQXCU-CYBMUJFWSA-N	379.357	4.590	0	1	GJAF	biogenic
O=C(O)C1CCN([C@H]2CC[C@@]3(Cc4ccccc4Oc4ccccc43)C2)CC1	64446633	UFCXUUIZIMGORH-YADARESESA-N	377.484	4.622	0	1	GJAF	
CCCCCCOC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1	68600863	XQCJHKPQHISTQZ-UHFFFAOYSA-N	375.490	4.533	0	1	GJAF	biogenic
CC1=Nc2ccc(Cl)cc2[C@H](c2cccc(O)c2)N1CCN1CCCCC1	72122739	HBKDSOFTLPIJDJ-QFIPXVFZSA-N	383.923	4.986	0	1	GJAF	
CCCCOc1cccc(-c2[nH]c3cc(OC)ccc3c(=O)c2C(=O)OCC)c1	95556531	WMRKSIFIGNYYHO-UHFFFAOYSA-N	395.455	4.559	0	1	GJAF	
O=C(NCC1CCCCC1)c1ncccc1NC(=O)c1cccc2ccccc12	95593659	PBTDQKYISORJJJ-UHFFFAOYSA-N	387.483	4.797	0	1	GJAF	
O=c1c2ccccc2sn1[C@H](Cc1ccccc1)c1nnc(-c2ccco2)o1	95594790	ANJTVQMBMWGTNS-MRXNPFEDSA-N	389.436	4.538	0	1	GJAF	
COc1cc(-c2ccc3ncnc(Nc4cc(O)c(C)cc4F)c3c2)ccc1O	143223220	MZDUBFXCVNFNTD-UHFFFAOYSA-N	391.402	4.908	0	1	GJAF	
C[C@]12CC[C@H]3[C@H](CN=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	169713785	HYQXMFPZHBOKAQ-ZVCMQJFSSA-N	392.543	4.898	0	1	GJAF	
COC(=O)CCCCC[C@@H](/C=C\CCCCCCCOC(C)=O)OC(C)=O	238780034	IHSQDIIMVYAHGK-QNOJTCODSA-N	384.513	4.502	0	1	GJAF	
Oc1cccc(CCc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1	586897139	RUQLUMAZWROTRM-UHFFFAOYSA-N	385.183	4.835	0	1	GJAF	
Clc1cccnc1-c1nc(-c2nc3cc(Br)ncc3[nH]2)cs1	587017155	HKCKSETYXZGZEK-UHFFFAOYSA-N	392.669	4.559	0	1	GJAF	
Cc1ccc2c3c(cc(-c4cccc5oc(=N)[nH]c45)nc13)-c1ccccc1C2=O	587097473	IUFNHYDSOUQIQH-UHFFFAOYSA-N	377.403	4.975	0	1	GJAF	
COC(=O)CC[C@@]1(C)CCCc2c1nc1cccc3c1c2-c1ccccc1C3=O	587106772	NXSPGELFLMYQJH-RUZDIDTESA-N	385.463	4.993	0	1	GJAF	
Cc1nc2cccc3c2c(c1Cc1ccc(I)cc1)CC3	587213391	QZSSUMYXMRIISX-UHFFFAOYSA-N	385.248	4.837	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCOc3ccccc32)[C@H]1c1ccc(F)cc1	587360718	VXWSURKVPTXUMM-UPVQGACJSA-N	390.410	4.958	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1c(F)cccc1F)[C@@H](C2)C3=O	587421802	APWXQCSJFFEOPR-QMHKHESXSA-N	378.374	4.665	0	1	GJAF	
O=C1C[C@H](c2cn(CC(F)(F)F)nc2C2CC2)Oc2c1ccc1c2CCCC1	587503035	WEOSRNUCINHJSD-GOSISDBHSA-N	390.405	4.908	0	1	GJAF	
COc1cc(C)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587596467	VSGQJKARAIVWJN-ZJSXRUAMSA-N	390.435	4.895	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(O)cc2ccccc12	587611855	UKHIMJHVUDATRO-URXFXBBRSA-N	384.387	4.954	0	1	GJAF	
Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n(C2CCCC2)n1	587764213	PCNCPJLFGRJWAA-JEOXALJRSA-N	392.316	4.832	0	1	GJAF	
COc1cccc2c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c[nH]c12	587803965	QHJRFPUWDCXZIU-GIGQVBGESA-N	389.268	4.702	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(CN(C)C)cs2)N1	587844977	CTWNOGOSSIGDKX-ADLMAVQZSA-N	397.357	4.509	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4OC)cc3)nc2c1OC	587933512	YZOKGLHBWRKBNZ-UHFFFAOYSA-N	388.423	4.701	0	1	GJAF	
O=C(O)c1cccc(-c2cccc(-n3c(O)cc(C4CCCCC4)c3O)c2)n1	587936314	BSIMDQQIUFXIHS-UHFFFAOYSA-N	378.428	4.696	0	1	GJAF	
Fc1cccc2c1NCC[C@]21c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962624654	FCSFFYYBJQSLQG-RLWLMLJZSA-N	399.513	4.632	0	1	GJAF	
Fc1ccc2[nH]nc([C@H]3c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)c2c1	962636641	IYHDVLYSMMJHNY-NBGIEHNGSA-N	398.485	4.538	0	1	GJAF	
O=C([C@@H]1Cc2ccccc2[C@H](c2nc3ccccc3cc2Cl)N1)C(F)(F)F	962773783	XUATWOKVTFOGHT-DLBZAZTESA-N	390.792	4.623	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@@]3(c1ccccc1)c1cc(C)ccc1N	963052566	FTDYSTJQFQMZGX-SANMLTNESA-N	395.506	4.572	0	1	GJAF	
Cc1ccc(C)c([C@]2(CCCCCCC(=O)O)NCCc3c(C)ccnc32)c1	963092874	XJJOUMOSLAOOSC-DEOSSOPVSA-N	380.532	4.821	0	1	GJAF	
COc1ccc(-c2c(Nc3ccc(C)c(O)c3)c3ccc(O)cc3oc2=O)cc1	1772614271	OYSTYXOIWZIZSD-UHFFFAOYSA-N	389.407	4.932	0	1	GJAF	
Cc1cccc(-c2cc(NC(=O)c3ccc(C(F)(F)F)cc3O)cnc2O)c1	1857635700	UIWVQXMPHIPHGT-UHFFFAOYSA-N	388.345	4.739	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCCc1ccc(F)cc1	4214467	KIJZLTWVIJGEHE-NHCUHLMSSA-N	386.467	4.792	0	1	GJAF	
Cc1ccc(CN2[C@H]3CCC[C@@H]2CC(NC(=S)NCc2ccccc2)C3)cc1	4887993	YJFJTKJLVSGBCL-NOTZXAQLSA-N	393.600	4.545	0	1	GJAF	
NCCCCN1CCCN2CCCC[C@H]2CCCCCCCCCCC1=O	5413437	BMGOFEXYTOOWHE-JOCHJYFZSA-N	379.633	4.713	0	1	GJAF	biogenic
CCCC/C=C\CCCCCCC/C=C1\C[C@](CO)(COC(C)=O)OC1=O	26719040	ZGJXDNKCPLZTLH-KBZJNWPNSA-N	380.525	4.631	0	1	GJAF	
COc1cc(/C=C\C2=C[C@H]3c4ccccc4N(C)[C@@H]3C=C2)cc(OC)c1OC	28116510	CCDUESIHTHPSFY-SDTOLGIISA-N	375.468	4.824	0	1	GJAF	
O=C(N[C@H]1CCN(Cc2ccccc2F)C1)c1ccc(-c2cccs2)cc1	28529329	YJJVJEUUTBGCGP-IBGZPJMESA-N	380.488	4.559	0	1	GJAF	
CCOP(=O)(OCC)[C@H](CCN(O)C=O)c1ccc(Cl)c(Cl)c1	35049459	BFXYWUOEXNZNLO-CQSZACIVSA-N	384.196	4.538	0	1	GJAF	
CCONC(=N)c1ccc2[nH]c(-c3cccc(-c4ccccc4O)c3O)cc2c1	40556771	SQTAGRBAHSJYPD-UHFFFAOYSA-N	387.439	4.780	0	1	GJAF	
CCn1c(Nc2ccccc2OC)nc2cnc(Oc3c(F)cccc3F)nc21	40565853	YYDPPXYPYUYUBI-UHFFFAOYSA-N	397.385	4.669	0	1	GJAF	
CCOC(=O)c1c(Cc2ccc(OC)cc2)[nH]c2c1cc(O)c1ccccc12	40937660	AHSYATTZSWTSJZ-UHFFFAOYSA-N	375.424	4.803	0	1	GJAF	
COc1ccccc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1	43079900	QZLQDTLFMZLLHY-GFCCVEGCSA-N	389.480	4.669	0	1	GJAF	
CC[C@H](C)Cn1c(-c2cccc(O)c2)nc2c(NCc3ccccc3)ncnc21	82178274	FECMBGLCYPYSAJ-INIZCTEOSA-N	387.487	4.857	0	1	GJAF	
COc1cc(-c2nnc(SCc3ccccc3Br)o2)ccc1O	84689506	GNCHGPLGOZHBMM-UHFFFAOYSA-N	393.262	4.506	0	1	GJAF	
CCc1ccc(CN(C)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O)cc1	84707047	RYJHFWJLEWKOKX-UHFFFAOYSA-N	399.494	4.694	0	1	GJAF	
COc1cc([C@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@H]2C)ccc1O	86043460	XEDYWOVSWKYCOS-YVACJMOASA-N	388.460	4.511	0	1	GJAF	in-man
C[C@@H](NC(=O)c1cn(C)nc1Oc1cccc(C(F)(F)F)c1)c1ccccc1	103293479	XDDLTNVZGZPIOQ-CYBMUJFWSA-N	389.377	4.722	0	1	GJAF	
COc1ccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)cc1C=O	143182539	VFBQPPQDEDDLEP-UHFFFAOYSA-N	395.422	4.738	0	1	GJAF	
CCOc1cccc(F)c1[C@H]1C[C@@H](C)C(=O)N1Cc1ccc2ccccc2n1	167364370	VXUGTRVFSNHSBX-FOIQADDNSA-N	378.447	4.882	0	1	GJAF	
FC(F)(F)c1cccc(-c2ccc3ncc(-c4ccc5c(c4)OCO5)n3n2)c1	223805331	DBSKMCBVENTPFH-UHFFFAOYSA-N	383.329	4.811	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@@H]1C[C@@H](C(C)C)C=C[C@]1(C)O2	257664048	YGCRQAOHADEOEC-NPGVVQFXSA-N	386.488	4.681	0	1	GJAF	endogenous,in-man
CCNC(=O)Nc1cc(-c2ccccc2)c(C(=O)Nc2cccc(Cl)c2)cn1	299833541	YMYSBGNTLMKPJD-UHFFFAOYSA-N	394.862	4.796	0	1	GJAF	
N[C@H](Cc1nc2cc(Cl)cc(Cl)c2[nH]1)c1ccc(Br)cc1	586996544	HIFMQQJWHVFDQG-GFCCVEGCSA-N	385.092	4.875	0	1	GJAF	
Brc1cc2c(cc1/C=C/c1nc3ccc4ncccc4c3[nH]1)OCO2	586998807	OXDASYSIJBUJGO-ZZXKWVIFSA-N	394.228	4.773	0	1	GJAF	
Cc1cncc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c12	587001332	WFUGCLQMUJUYGI-UHFFFAOYSA-N	394.276	4.703	0	1	GJAF	
FC(F)c1nc(-c2ccccc2)sc1-c1nc2c(S)nc(S)nc2[nH]1	587129263	VYPKMZTVXCOHDB-UHFFFAOYSA-N	393.469	4.658	0	1	GJAF	
Cc1cc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c2cc1C	587240195	REVIXLULKPYZQX-KFCXZAFISA-N	399.535	4.735	0	1	GJAF	
O=NC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587333482	GLWKCSHZXVJCCV-IRLDBZIGSA-N	377.371	4.552	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(Br)c1)CC2=O	587456608	SCKKEMJDFFOXJK-SFHVURJKSA-N	391.261	4.822	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C(C)=O)(c1cccc(C(F)(F)F)c1)CC2=O	587464365	PAOSTYARLDALGC-HXUWFJFHSA-N	392.373	4.813	0	1	GJAF	
O=C1C[C@H](c2c[nH]c3cc(Br)ncc23)Oc2c1ccc1c2CCCC1	587498754	QCKBJIPXHHJOTB-GOSISDBHSA-N	397.272	4.911	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@](C)([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1	587517365	MAAKQSAKEOUGQH-CVDCTZTESA-N	385.504	4.546	0	1	GJAF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)N(CC1CCC1)c1ccccc12	587518811	QINCDRYVFVCJOO-VWLOTQADSA-N	387.479	4.573	0	1	GJAF	
CC1(C)C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2O1	587616845	MUOCPARRIBZFQC-GBXCKJPGSA-N	388.419	4.810	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(F)c(F)c2F)N1	587720296	NDJGAHKDZVGEBY-RBHXEPJQSA-N	388.202	4.803	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C(C)(C)CN2CCC[C@@H](C)C2)N1	587763202	XQIYQZMRNVXRSN-BIENJYKASA-N	397.376	4.922	0	1	GJAF	
COc1ccc2c(c1)CC[C@]1(C2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587811851	XMXYCBWHFQGYTP-FKIZINRSSA-N	390.296	4.515	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C[C@@](C)(O)C2CCCCC2)N1	587824556	CFGRYXWHOCRBHM-SMNXXWJPSA-N	384.333	4.885	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H](C)CCCCC(=O)O)N1	587830637	VQBVJKVQESBZEN-SEDUGSJDSA-N	386.305	4.619	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1cccc(C(=O)O)c1	587859614	GDOWNQMOLORCQE-UHFFFAOYSA-N	377.227	4.943	0	1	GJAF	
Cc1ccc(CC2CCN(CC(=O)c3c[nH]c4ccc(O)cc34)CC2)cc1C	653687485	VCMDEIOYUCYQIF-UHFFFAOYSA-N	376.500	4.628	0	1	GJAF	
Cn1cc(-c2cccc([C@H]3NC4(CC4)Cc4ccc(Br)cc43)c2)cn1	961323085	LPEIFLYEEARPMH-HXUWFJFHSA-N	394.316	4.617	0	1	GJAF	
Cc1c(C(=O)O)oc2c1[C@@]1(CC(C)(C)C2)NCCc2c(Cl)cc(Cl)cc21	963125247	SISDLLPUBNJZDG-FQEVSTJZSA-N	394.298	4.955	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1ccc(SC(F)F)cc1	963607149	JFFQWFATGATUJZ-MPBGBICISA-N	379.472	4.816	0	1	GJAF	
COc1cccc(-c2ccc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)c1	1857577990	PGYYQZCSXRPWAB-UHFFFAOYSA-N	385.467	4.519	0	1	GJAF	
O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)cc1	1857610000	UYUSCGXXXJALOP-UHFFFAOYSA-N	384.844	4.949	0	1	GJAF	
CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@H]2[C@H](OC(=O)C=Cc2ccc(O)cc2)C1	2356601026	GXBJQSIDGYHXDO-ONTLXTELSA-N	384.516	4.861	0	1	GJAF	
COc1c(C(C)=O)c(O)c(OCc2cccc(OC(F)(F)F)c2)c2occc12	13682355	AJLQKCUXGWXKQR-UHFFFAOYSA-N	396.317	4.827	0	1	GJAF	
O=S(=O)(c1ccc(Cl)s1)N1CCCCC(c2ccccc2Cl)=N1	40810648	NTSJGFMDUAVRPY-UHFFFAOYSA-N	389.329	4.634	0	1	GJAF	
CCCC[C@@H](Sc1nc(OCCC2CC2)cc(OCCC2CC2)n1)C(=O)O	53296378	AUDRYVXFWHBEQO-MRXNPFEDSA-N	394.537	4.570	0	1	GJAF	
Fc1ccc(Cn2c([C@@H]3CCCN(Cc4ncco4)C3)nc3ccccc32)cc1	73222883	LUFOXAFMTZDQHJ-GOSISDBHSA-N	390.462	4.591	0	1	GJAF	
c1ccn2c(NC3CCCCC3)c(-c3ccc(N4CCOCC4)cc3)nc2c1	73297180	YHLCSPQXIWZBRC-UHFFFAOYSA-N	376.504	4.583	0	1	GJAF	
COc1cccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(SC)nc(O)c32)c1	100704436	JILFRUJXERPLIY-HNNXBMFYSA-N	397.500	4.763	0	1	GJAF	
C[C@H](CN1CC[C@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C)OCc1ccccc1	100919918	UDESXJATSXUHTE-DVKBMCPXSA-N	379.544	4.912	0	1	GJAF	
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3C(=O)OC	143909956	CADFUGGDPYDVHA-UHFFFAOYSA-N	396.418	4.508	0	1	GJAF	
COc1ccc(Nc2nc3cc(C(=O)O)ccc3c3sccc23)c(OC)c1	167746437	RTEAVQSKZMZTHM-UHFFFAOYSA-N	380.425	4.909	0	1	GJAF	
Cc1ccc(C(=O)Nc2cccc(F)c2)cc1Nc1nccc(-c2cccnc2)n1	169699769	XYUATVLMSULJDR-UHFFFAOYSA-N	399.429	4.982	0	1	GJAF	
O=C(O)[C@]1(F)CCCN([C@H]2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1	253918516	UOSUQZZICNGJPM-TUSQITKMSA-N	393.502	4.513	0	1	GJAF	
O=C(Nc1nc(Cc2nc3cc(Cl)c(F)cc3[nH]2)cs1)c1cccs1	587019075	FPEKRGATRUIETC-UHFFFAOYSA-N	392.868	4.717	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2c(Cl)c(Cl)cnc2[nH]1	587042793	MJMIGGCBZXVABT-JTQLQIEISA-N	399.690	4.574	0	1	GJAF	
Cc1c(-c2nc3cncc(Br)c3[nH]2)cc(-c2ccc(F)cc2)n1C	587166057	RGEFNCDSKVDNPL-UHFFFAOYSA-N	385.240	4.840	0	1	GJAF	
CC[C@@H](C)n1ncc(I)c1-c1nc2cc(C)c(C)cc2[nH]1	587181062	MMHODYBKIJFDBZ-LLVKDONJSA-N	394.260	4.619	0	1	GJAF	
COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O	587353936	SAABNYKQZQMODQ-JTHBVZDNSA-N	394.398	4.520	0	1	GJAF	
CCc1oc2ccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2c1C(C)=O	587411461	JIVCNHNIRLENRC-QHCPKHFHSA-N	377.440	4.969	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](CCc1cccc(F)c1C(F)(F)F)[C@@H](C2)C3=O	587418868	DMSYQLJMPADNDX-HIFRSBDPSA-N	380.337	4.602	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(N4CCCCC4)cc1Cl)[C@@H](C2)C3=O	587420145	OQIJLBAWPIPWCV-JTSKRJEESA-N	383.875	4.828	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c[nH]nc1-c1cc(F)cc(F)c1)CC2=O	587466532	LVLSGLKDAQVGRX-IBGZPJMESA-N	384.382	4.720	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-n3cnc(C)c3)c(OC)c1)CC2=O	587471260	PFISKZYORUWXPU-OAQYLSRUSA-N	392.455	4.554	0	1	GJAF	
C/C=C/C[C@@H]1C[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C[C@@H]1CC(=O)OC	587476989	DBUOJQAJAPQWPT-BZIBQKHFSA-N	386.488	4.604	0	1	GJAF	
O=C1C[C@H](c2ccc(Br)c(F)n2)Oc2c1ccc1c2CCCC1	587505452	ITNBOOVLNCOUAH-MRXNPFEDSA-N	376.225	4.569	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)cc2c1OCC2	587551076	CTNLESBSOAVOAB-AVRDEDQJSA-N	394.810	4.683	0	1	GJAF	
COc1c(C)cc(C)cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587593274	LBPATZZQLMTGAC-YKSBVNFPSA-N	390.435	4.895	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)c(F)c(F)c2F)N1	587717025	FIZODYRJPJAKLY-ADNUTGFCSA-N	392.165	4.768	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2-c2cncnc2)N1	587780082	YHGXEFQSJPAIBA-YUNKPMOVSA-N	398.279	4.669	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N3CCCC3)s2)N1	587850509	ZENMGGNCDRCWDS-BBATYDOGSA-N	395.341	4.874	0	1	GJAF	
O=C(COc1ccc(Cl)cc1Cl)n1nc2cc1Oc1ccc(F)cc1-2	587874302	UCFCXFOACRQEEW-UHFFFAOYSA-N	379.174	4.821	0	1	GJAF	
COc1ccc(/C=C\Cc2nc3cc(Br)cc(F)c3[nH]2)c(OC)c1	587930783	VPIIOQBZWMXTBI-ARJAWSKDSA-N	391.240	4.738	0	1	GJAF	
Sc1nc(S)c2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c2n1	587949849	LJMFMGBMSOBDBG-ZHACJKMWSA-N	378.482	4.893	0	1	GJAF	
O=c1cc(-c2ccccc2OCc2ccccc2)ccn1[C@H]1CCCC[C@@H]1O	653697827	OEGJNDUYXJEDNL-VXKWHMMOSA-N	375.468	4.570	0	1	GJAF	
COc1ccc(CN(C)c2nc(O)c(C)c([C@@H](C)c3c(F)cccc3F)n2)cc1	653732526	SQJWVEOYCGUOKW-ZDUSSCGKSA-N	399.441	4.566	0	1	GJAF	
CN(Cc1ccc(CN(C)Cc2cccc(F)c2)nc1)Cc1cccc(F)c1	653837864	IVSZUMIYSGXWBD-UHFFFAOYSA-N	381.470	4.624	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@]2(Cc1ccccc1Cl)[C@@H]1CCOC1	963271936	YEGDVBIQAMKSLH-QVKFZJNVSA-N	392.326	4.622	0	1	GJAF	
CCCc1[nH]nc2c1[C@H](c1ccc(OC)cc1)c1c(nc3c(c1N)CCCC3)O2	1772576160	QQODPMDKMIWRMR-SFHVURJKSA-N	390.487	4.513	0	1	GJAF	
O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCCC1	1772577262	JLCKYXMWUDMBNX-UHFFFAOYSA-N	387.361	4.677	0	1	GJAF	
O=C(O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1	1772598159	DHRYRJZXLKCKCU-UHFFFAOYSA-N	387.361	4.923	0	1	GJAF	
CCCc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)OC)c1C	1772625129	WLAVAJOUZGLRDS-UHFFFAOYSA-N	375.534	4.951	0	1	GJAF	
CC(=CCOC(=O)CC(=O)O)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O	2356632173	GQOFKOGSLKPHLC-QNLWLWTNSA-N	394.552	4.724	0	1	GJAF	
CC(C)CCC[C@H](CO)CCC[C@@H](C)CCC[C@@H](C)COS(=O)(=O)O	2356875917	ZTZHRMUWSWUAHB-OTWHNJEPSA-N	380.591	4.853	0	1	GJAF	
Cc1nc(NC(=O)c2ccccc2)sc1[C@]1(C)CC(c2ccccc2F)=NO1	13682764	SAPBFRGRNCMEIV-NRFANRHFSA-N	395.459	4.883	0	3	GJAF	
O=C(N[C@@H]1C[C@@H]1c1ccccc1)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1	203475171	DQWFQLQAYPQFTC-IEBWSBKVSA-N	394.906	4.661	0	3	GJAF	
O=C(CCCN1CCC[C@](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	12356238	JJXYNELAGRWXFC-JOCHJYFZSA-N	389.898	4.816	0	1	GJAF	
CC(C)CC(C/C=C1/C[C@@](/C=C/C(=O)OC(C)(C)C)(CO)OC1=O)CC(C)C	13684022	AKVCUOZKJVRCQK-TWYAFVFDSA-N	394.552	4.587	0	1	GJAF	
Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cnn1Cc1ccc(F)cc1	26665885	MCEIWFRIENQTJG-UHFFFAOYSA-N	377.341	4.650	0	1	GJAF	
CC(C)CN1C(=O)CS[C@@H]1c1cccnc1-c1ccc(Br)cc1	28819677	DEGFUTRLIMZBDX-GOSISDBHSA-N	391.334	4.741	0	1	GJAF	
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	36153128	WUGFIKOTIPKZNA-XALPQKRESA-N	389.580	4.967	0	1	GJAF	
O=C(Nc1ncc(C(F)(F)F)o1)[C@@H]1c2ccccc2Oc2cc(F)ccc21	38722212	HALDSDAKXMSJQL-OAHLLOKOSA-N	378.281	4.709	0	1	GJAF	
Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2cc[nH]n2)c1	45315648	UNGXCASRNIPWRK-UHFFFAOYSA-N	380.757	4.705	0	1	GJAF	
CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(-c4ccncc4)cc32)CC1	64527419	UJKKBRMKWCZNQF-JOCHJYFZSA-N	387.552	4.744	0	1	GJAF	
CCOc1ccc(-c2nc(CNCCN(CC)c3cccc(C)c3)co2)cc1	72182939	XRIBVENKFUAIQI-UHFFFAOYSA-N	379.504	4.665	0	1	GJAF	
CCCCNc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccc(F)cc2)n1	82140427	HZRIJTFXULMACD-IYBDPMFKSA-N	384.499	4.613	0	1	GJAF	
Cc1ccccc1[C@@H]1C(=O)c2c(C)nc3ccc(Br)cc3c2C1=O	103283055	WWUFWCFGRSHVMC-GOSISDBHSA-N	380.241	4.777	0	1	GJAF	
Cc1ccc2c3c(cc(-c4ccc(NC(=N)N)cc4)nc13)-c1ccccc1C2=O	586995116	FMCFREKLKAKPLW-UHFFFAOYSA-N	378.435	4.727	0	1	GJAF	
Clc1c(Br)cnc2[nH]c(Cc3csc(-c4ccco4)n3)nc12	587017992	SPQOVSFBGCDYEM-UHFFFAOYSA-N	395.669	4.681	0	1	GJAF	
Cc1cc2[nH]c([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)nc2c(C)n1	587027091	PAPZOYDIKPCQAF-QRQLOZEOSA-N	394.544	4.711	0	1	GJAF	
CC(C)Oc1cc2nc(-c3cc(F)cc(F)c3O)[nH]c2cc1Br	587133812	BIONZHWQWQEAIB-UHFFFAOYSA-N	383.192	4.763	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Br)cc(Cl)c1F)O2	587381286	GJPCAEKBTCDSMM-AWEZNQCLSA-N	384.632	4.839	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1csc(-c4ccccc4Cl)n1)[C@@H](C2)C3=O	587453488	WSIFMAVZYSFDSM-ORAYPTAESA-N	383.856	4.961	0	1	GJAF	
CCC[C@]1([C@@H](C)NC(=O)OC(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3	587507902	CZRZGVMYRINHHA-IQMFZBJNSA-N	387.520	4.983	0	1	GJAF	
Cc1nc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)sc1Br	587529669	ARFXWNNRWNTYMI-AWEZNQCLSA-N	378.291	4.799	0	1	GJAF	
COc1ccc([C@H](C)[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587599370	FPZZRFJRZVMIOZ-MHALITNNSA-N	376.408	4.535	0	1	GJAF	
O=C(O)c1cccc2c(-c3ccc(F)cc3)c(CCCCC3OCCO3)[nH]c12	587637787	JARPZEHVDAVTPI-UHFFFAOYSA-N	383.419	4.758	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(Cl)(Cl)Cl)N1	587682721	NESHHQLJNXZYOI-KBUNVGBDSA-N	375.496	4.708	0	1	GJAF	
CCCn1nc(C2CC2)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587763279	IUCQECHJIFJZKA-WYRIXSBYSA-N	392.316	4.696	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CO[C@H](C)c2ccccc2)N1	587812936	SMUJMHVYDSJPHF-XEKQOVJPSA-N	378.285	4.941	0	1	GJAF	
CC(C)Cc1ncc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)s1	587852928	JKSRUHDGOITALW-BMLIUANNSA-N	383.330	4.867	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@H]2c1sc(=O)n(Cc2ccccc2)c1Cl	963022969	KVHMSRXWEZDILU-OAHLLOKOSA-N	390.961	4.525	0	1	GJAF	
Clc1cc(Cl)cc(CNCCSc2nc3ccc(Cl)nc3[nH]2)c1	1772636006	AXXOBSGCNRCOCZ-UHFFFAOYSA-N	387.723	4.800	0	1	GJAF	
CO[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3c2)CC1	1772642543	FHVNSVQOCBNLRV-JCNLHEQBSA-N	390.409	4.785	0	1	GJAF	
O[C@@H](CCN1CC=C(c2ccc(F)cc2)CC1)c1ccc(Br)cc1	1857633044	SWERKTJATRGUNT-FQEVSTJZSA-N	390.296	4.801	0	1	GJAF	
CC=CC=CC=CC=CC=C[C@H](O)CC(=O)CC=C1CC=C(OC)[C@@H](OC)C1	2356766294	VLQMECSYKKPDHY-URXFXBBRSA-N	384.516	4.763	0	1	GJAF	
COc1ccc(C)cc1-n1cnc2cc(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)ccc21	4668635	XEGIEBYKAOVMLL-ZIFCJYIRSA-N	391.515	4.897	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(C)c1	13589565	RDJAWWYVMFGZHT-UHFFFAOYSA-N	387.482	4.531	0	1	GJAF	
O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1	28646936	YJNQSEKYJSADAF-UHFFFAOYSA-N	392.330	4.534	0	1	GJAF	
CC[C@H](C)N1C(=O)CS[C@@H]1c1cnccc1-c1ccc(Br)cc1	28819532	GBHZHCQFJBOUSB-KPZWWZAWSA-N	391.334	4.884	0	1	GJAF	
CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(C)(C)C)cc2)c1)C(=O)O	29127287	GWWQYBGCLPWWAR-KRWDZBQOSA-N	397.515	4.576	0	1	GJAF	
CCn1c(N(C(C)C)C2CCN(CCc3ccccc3)CC2)nc2ccccc21	29564051	HTRJELYSTTWIAI-UHFFFAOYSA-N	390.575	4.978	0	1	GJAF	
C[C@H]1O[C@H](Cc2ccc3ccccc3n2)[C@H]2[C@H]1[C@H](C(=O)O)C[C@@H]1CCCC[C@H]12	34802868	XDUUDXGBZZFTEE-BJIPGCCFSA-N	379.500	4.708	0	1	GJAF	
CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C(C)=O)[C@@]4(C)CC[C@@H]32)C1	38331516	HKNCSOHIKKTKEH-UERPJVIHSA-N	384.608	4.940	0	1	GJAF	biogenic
O=C1C(c2ccccc2)=C(c2ccccc2)C(=O)N1CCCCc1ccccc1	71317122	ZODALOCREFZGBA-UHFFFAOYSA-N	381.475	4.989	0	1	GJAF	
CCOC(=O)[C@@H](c1ccc(OC)cc1)C(c1ccc(O)cc1)c1ccc(O)cc1	96931864	SUAZSJNSCMKXGJ-QHCPKHFHSA-N	392.451	4.585	0	1	GJAF	
CC(C)CN(C)C(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1	146025363	OXGLIYSZMPMSSP-UHFFFAOYSA-N	376.460	4.741	0	1	GJAF	
Cc1cccc(C)c1-c1cccc(COc2ccc(C[C@H](F)C(=O)O)cn2)c1	169349556	IFDASFUXVDHKSQ-FQEVSTJZSA-N	379.431	4.910	0	1	GJAF	
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3OC)ncc2Cl)c1	200703640	IJBMVFJGJFRXOX-UHFFFAOYSA-N	395.850	4.750	0	1	GJAF	
O=[S@@](Cc1nc2c(Cl)ccnc2[nH]1)C(c1ccccc1)c1ccccc1	586960380	PHZSBRRAWHCWLR-SANMLTNESA-N	381.888	4.650	0	1	GJAF	
Fc1cc2nc(-c3cccn4c(Br)cnc34)[nH]c2cc1C(F)(F)F	587006576	ICCWCMAUFMNIIS-UHFFFAOYSA-N	399.145	4.798	0	1	GJAF	
CC(C)c1nc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)co1	587341700	XFXCJPMXPLXWLP-DENIHFKCSA-N	381.403	4.917	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cc[nH]n2)s1	587613443	OWALWDRCGZIIQC-GHTZIAJQSA-N	390.420	4.547	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCOc3ccccc32)N1	587832754	CNZVNCCFHHXDOQ-BUXKBTBVSA-N	376.269	4.539	0	1	GJAF	
CCCSc1ncc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cn1	587845853	OLNNPHUPXSZLSC-QLJPJBMISA-N	396.329	4.504	0	1	GJAF	
CCc1cc(C)cnc1[C@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962644851	XLHPVAVFAUHIBT-ZEQKJWHPSA-N	383.539	4.789	0	1	GJAF	
CCOC(=O)c1[nH]c2c(c1C)[C@@]1(CC(C)(C)C2)NCCc2c1sc(C)c2C	963032825	VMWGFFLOKSTMFU-JOCHJYFZSA-N	386.561	4.540	0	1	GJAF	
CC(C)N=c1nc(-c2ccccc2CO)c2sc(-c3ccccc3)cc2[nH]1	1857618846	BHTHSAMPSSKDBP-UHFFFAOYSA-N	375.497	4.760	0	1	GJAF	
O=C1OC[C@H]2CCN(Cc3ccc(C(F)(F)F)cc3)Cc3ccc(F)cc3N12	2356298274	JEKNRYHMROGXJN-QGZVFWFLSA-N	394.368	4.576	0	1	GJAF	
CC(C)=CCC(C)=CCOc1ccc(C(=O)[C@@H](O)Cc2ccc(O)cc2)c(O)c1	2356713883	VDTQLOASZLCFCY-QHCPKHFHSA-N	396.483	4.566	0	1	GJAF	
O=C(OCCCN1CCC2(CCC(c3ccccc3)CC2)C1=O)c1ccccc1	96019340	DSYHENSLTQTZNL-UHFFFAOYSA-N	391.511	4.810	0	3	GJAF	
CC(C)c1nc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2n1	27703980	UTRQPUXKRUOGHK-UHFFFAOYSA-N	397.525	4.652	0	1	GJAF	
O=P(O)(O)[C@@H](c1cccc2ccccc12)[C@H](O)c1ccc2ccccc2c1	27876656	YEJKGNXDZNPHHC-YADHBBJMSA-N	378.364	4.945	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)c5ccc[nH]5)CC[C@H]4[C@H]3CC[C@@H]12	34801324	OWMWQKPUPFZUNE-XWHOINDGSA-N	382.548	4.677	0	1	GJAF	
COc1ccc(-c2cnc(N)c(-c3nc4cc(Br)ccc4[nH]3)c2)cc1	45190788	SBMHQSZXCOEHCJ-UHFFFAOYSA-N	395.260	4.645	0	1	GJAF	
Cc1c([C@@H](C)OC(=O)Nc2ccccc2)oc2nc(-c3ccc(F)cc3)nn12	66259429	XSSHNPMTMMRVST-CYBMUJFWSA-N	380.379	4.747	0	1	GJAF	
O=C(O)c1cc(C(=O)C(F)(F)F)c2n(-c3ccccc3)nc3ccccc3c1-2	68583831	VWKZREJVTPWDCO-UHFFFAOYSA-N	384.313	4.574	0	1	GJAF	biogenic
CC1=C(CNCCC(=O)O)CCc2cc(OCCCCc3ccccc3)ccc21	72171751	BZGGHTWONOCPSL-UHFFFAOYSA-N	393.527	4.872	0	1	GJAF	
Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nnc(-c3ccccc3)o2)C1	95589484	GHFGNOXJMIKLPM-INIZCTEOSA-N	381.863	4.718	0	1	GJAF	
CCCc1nnc2sc(-c3c[nH]nc3-c3ccc(Cl)cc3Cl)nn12	103206446	PXLYUHHRLBJFKL-UHFFFAOYSA-N	379.276	4.502	0	1	GJAF	
O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1ccc2[nH]ncc2c1	253668335	ZLVCEZPRZBDEAV-HDICACEKSA-N	377.488	4.568	0	1	GJAF	
Cc1cc(C)c2[nH]c(CSc3nnc(C4CC4)n3Cc3ccccc3)nc2c1	586966157	HWTZQYNSYYVNOP-UHFFFAOYSA-N	389.528	4.989	0	1	GJAF	
O=Cc1cccc(OCc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586989215	BNHVEAAKMNOVHK-UHFFFAOYSA-N	381.387	4.543	0	1	GJAF	
Cc1cc2c(Br)ccc(-c3nc4ccc([C@@H](N)N=O)cc4[nH]3)c2o1	587003817	MZXPZOMEDOWHRL-INIZCTEOSA-N	385.221	4.771	0	1	GJAF	
O=C(Cc1ccsc1)N1[C@H](c2nc3cccc(F)c3[nH]2)C[C@H]2CCCC[C@H]21	587024539	BHOIXVDIVYINFT-OLMNPRSZSA-N	383.492	4.838	0	1	GJAF	
CC(C)Oc1ccc2nc(C[C@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2c1	587041495	CKVWUGYSUSCYGG-QGZVFWFLSA-N	387.892	4.659	0	1	GJAF	
Fc1c(Br)cc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1F	587079913	INSAJSYPKBKDBO-NSHDSACASA-N	385.595	4.933	0	1	GJAF	
CC(C)CCOc1cc2nc(COC(F)(F)F)[nH]c2cc1Br	587125056	PBMVWHDAZRHQRB-UHFFFAOYSA-N	381.192	4.787	0	1	GJAF	
O=C(Cc1cccc2ccccc12)c1c(CO)oc2cc(Br)cnc12	587274385	ULOUZTWYZUGSNQ-UHFFFAOYSA-N	396.240	4.661	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(C)nc4ccc(-c5ccccc5)cn14)[C@@H](C2)C3=O	587435462	GXWHBDLSEKZHAY-UQBPGWFLSA-N	396.446	4.807	0	1	GJAF	
C/C=C/COc1ccc(CC[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587440965	CCVGJMDCRYAFCN-ZPDOVOJFSA-N	378.468	4.789	0	1	GJAF	
CCCCCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC	587442996	SJHUBJVHFJUKRX-HXOBKFHXSA-N	382.456	4.762	0	1	GJAF	
CC(C)[C@@H](CNC(=O)OC(C)(C)C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587511338	JXYZPQIBDMNSQF-QUCCMNQESA-N	387.520	4.696	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCC[C@H](c1cccnc1)C2	587585545	FSDVHIYQWJSSNF-SWDVRCMSSA-N	387.435	4.845	0	1	GJAF	
CC(C)C[C@@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587590047	WSJZZUXRCHFVKN-OFNKIYASSA-N	375.424	4.690	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N)cc2Cl)N1	587692367	HAUMTNHZPNLPHL-HUTHGQBESA-N	383.692	4.622	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3ncsc3c2)N1	587858451	QRWWZDVXLPQHSG-YPMLDQLKSA-N	391.309	4.996	0	1	GJAF	
COC(=O)c1cc2[nH]c(Cc3ccccc3Oc3ccccc3)nc2cc1OC	587949447	GVMANDLFEHOMAS-UHFFFAOYSA-N	388.423	4.741	0	1	GJAF	
Cc1cc2c(cc1F)[C@](c1ccc(Br)c(F)c1)(C1CC1)NCC2	962095943	YKLSBMLCXIPXCS-LJQANCHMSA-N	378.260	4.835	0	1	GJAF	
C[Si](C)(C)c1cc2ncc([C@H]3NCCc4c(Cl)cc(Cl)cc43)cc2o1	963115277	ZYLPKIBLEZBMCD-LJQANCHMSA-N	391.374	4.915	0	1	GJAF	
CCOc1ccc(OCC)c([C@]2(C)NCCc3c(OC)ccc(Cl)c32)c1	963260197	WSDZCNYZGQOFJW-NRFANRHFSA-N	375.896	4.555	0	1	GJAF	
O=[S@@](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Br)cc1	1857533932	WTQVZZYEGQKTRU-VGSWGCGISA-N	392.343	4.944	0	1	GJAF	
N[C@@H](Cc1ccc(F)cc1)c1csc(NC(=O)c2ccc(F)c(Cl)c2)n1	1857616450	CFBMZUNPMZMLCJ-HNNXBMFYSA-N	393.846	4.570	0	1	GJAF	
Clc1nc2c(nc1Cl)N(CCCN1CCCC1)c1ccccc1S2	1857644491	UYZKYMXWWBQNRN-UHFFFAOYSA-N	381.332	4.872	0	1	GJAF	
CC1(C)CCC[C@]2(C)C3=C(COC3=O)C[C@@H](OC(=O)C=Cc3ccccc3)[C@@H]12	2356433315	GYIRVKUSWUIOGZ-UTSGNWPNSA-N	380.484	4.701	0	1	GJAF	
CCOc1ccc(-c2onc(C(C)(C)C)c2C(=O)NCc2ccccc2)cc1	775960	XERCPSHNIWBBJB-UHFFFAOYSA-N	378.472	4.968	0	1	GJAF	
O[C@@H]1c2ccc(F)cc2C[C@H]1N1CC=C(c2cccc3c2SCCC3)CC1	13471807	RDPRQQOVVMNYFR-FGZHOGPDSA-N	381.516	4.611	0	1	GJAF	
O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1cccc(O)c1	13761281	AEXSAHUNXPPRNH-SNAWJCMRSA-N	391.210	4.530	0	1	GJAF	
CC(C)C[C@@H]1C[C@]2(C[C@@H]3CC[C@@H]3C2(C)C)Oc2c(C=O)c(O)c(C=O)c(O)c21	14687481	HJUFKGISWDHSRD-QCZOJDQRSA-N	386.488	4.830	0	1	GJAF	biogenic
CCN1CCC[C@@H]1Cn1c(C)c(C(=O)c2ccc(OC)cc2)c2ccccc21	26280052	BVOFMYJTJGKIDG-LJQANCHMSA-N	376.500	4.674	0	1	GJAF	
Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2CCCN2CCCCC2)cc1	27202611	SGZMYPDLACFIAW-RBBKRZOGSA-N	385.529	4.958	0	1	GJAF	
CCC(CC)C(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1	29061617	VSEANJMMULLJNQ-UHFFFAOYSA-N	389.455	4.914	0	1	GJAF	
Cc1cccc(Nc2nccc(NC[C@@H](O)c3ccc(C(F)(F)F)cc3)n2)c1	45339081	JSJLEFOBENIVIQ-QGZVFWFLSA-N	388.393	4.693	0	1	GJAF	
CC[C@@H](C)Sc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1cccnc1	100703361	HQVSZWNDHZRBQK-IAQYHMDHSA-N	382.489	4.682	0	1	GJAF	
O=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)c1ccccc1	116179793	VYPUUSKDFUSBEO-IBGZPJMESA-N	397.482	4.594	0	1	GJAF	
CCCCNC(=O)[C@H]1c2ccccc2C(=O)N1C[C@@H](C)c1ccc(Cl)cc1	142353915	WUKUWTPQBFXVJN-FOIQADDNSA-N	384.907	4.557	0	1	GJAF	
CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCCCC1	169720797	SXWDHNRVHZUHBO-QZTJIDSGSA-N	391.302	4.514	0	1	GJAF	
O[C@H](CN1[C@H]2CC[C@H]1CC(c1ccccc1)C2)c1ccc(Br)cc1	253690340	MFENLEFQLPLCJU-PCCBWWKXSA-N	386.333	4.893	0	1	GJAF	
O=C1c2ccccc2-c2c1c(NCCN1CCCCC1)nc1cc(Cl)ccc21	299819922	BQXSOCGBOAENQO-UHFFFAOYSA-N	391.902	4.997	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1	586915274	CAOHSFRPQGZSLS-YJYMSZOUSA-N	390.361	4.678	0	1	GJAF	
COc1cc2nc(/C=C/c3cc(Cl)c(OCC(C)C)c(OC)c3)[nH]c2cn1	587046298	FINXGDUNKXDNMD-AATRIKPKSA-N	387.867	4.834	0	1	GJAF	
COc1cc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c2cc1Cl	587082138	LOAHHSJUDCFAGN-UHFFFAOYSA-N	389.242	4.778	0	1	GJAF	
CC(C)CCOc1cc2nc(-c3cnc(Cl)nc3)[nH]c2cc1Br	587086262	ZRXGAANZAKKAKX-UHFFFAOYSA-N	395.688	4.861	0	1	GJAF	
CCOC(=O)c1cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)on1	587096581	LUQXNSUVVBHAAC-UHFFFAOYSA-N	384.391	4.586	0	1	GJAF	
Cc1ccc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c2c1	587113351	HZFQQERFZLAJGF-UHFFFAOYSA-N	379.407	4.762	0	1	GJAF	
N[C@@]1(c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)C[C@H]1c1ccccc1F	587157062	RPIJLVQDZRJYIV-FVMDXXJSSA-N	385.748	4.596	0	1	GJAF	
Cc1cc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c2cc1Br	587164924	FKTPNIFRYQEFBL-UHFFFAOYSA-N	385.240	4.685	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(Br)cc(Cl)c1F)[C@@H](C2)C3=O	587421751	ANOATHLPSCQFMA-APPDUMDISA-N	397.627	4.739	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc4cc5c(cc4nc1Cl)CCC5)[C@@H](C2)C3=O	587423314	WQRMMDMYSKPJTI-AOMKIAJQSA-N	391.854	4.874	0	1	GJAF	
CCCc1ccc([C@@]2(CCCC(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587447148	MEXFKDUDFBUYDM-NTKDMRAZSA-N	394.467	4.546	0	1	GJAF	
C[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](C)CN1C(=O)OC(C)(C)C	587516862	FOPVSCIKGXYNNV-DQIAKBPPSA-N	399.531	4.935	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccnc1C(F)(F)F	587553570	FVNHEQJFHLORIB-CRAIPNDOSA-N	387.313	4.509	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cnccn2)cc1	587589411	VNMDAZJQFUYTLU-URXFXBBRSA-N	396.402	4.552	0	1	GJAF	
Cc1ccc2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc2n1	587590392	ZUVQULHYSZYAHH-URXFXBBRSA-N	383.403	4.952	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCCC2)s1	587612586	LWAAIISEVPVZLQ-SIKLNZKXSA-N	393.464	4.757	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)nc3ccccn23)N1	587706940	STXWSYSSMSYVNO-BJOHPYRUSA-N	394.675	4.513	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cccs2)(C(F)(F)F)N1	587709189	JDTWQSOKZNBENP-XLKFXECMSA-N	394.231	4.990	0	1	GJAF	
COc1ccc(CC[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587775104	ZBNVPDVDORDDIG-ZMZPIMSZSA-N	393.300	4.508	0	1	GJAF	
CC(C)[C@]1(Cc2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587777920	JWBXIRBRTIKMPW-YJYMSZOUSA-N	377.301	4.611	0	1	GJAF	
Cc1cc(C)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1CO	587827037	MWLYDNOPFQJQHS-MPBGBICISA-N	392.312	4.629	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc([C@H]3CCCO3)s2)N1	587855255	TXXRGFRGHPRBPH-OYBNVQJLSA-N	397.313	4.520	0	1	GJAF	
O=C(NC(=O)c1ccccc1F)N[C@@H]1c2ccccc2-c2cc(Cl)ccc21	653794463	WXIPEURUKBAEPX-LJQANCHMSA-N	380.806	4.689	0	1	GJAF	
Cc1ccc([C@]2(CC(C)(C)C)NCCc3ccc(C(=O)N(C)C)cc32)c(C)c1	962926555	PPTZIFROZWIJCJ-VWLOTQADSA-N	378.560	4.831	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962929221	SNFPSUPJVDOWQU-DRYCXKJXSA-N	381.472	4.651	0	1	GJAF	
COc1c(-c2ccc(O)c3c(OC)cc(C)cc23)c(O)cc2c1[C@H](C)N[C@H](C)C2	1857560471	RLVDDVWXQOZWDY-KGLIPLIRSA-N	393.483	4.839	0	1	GJAF	
Cc1noc(C)c1CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C	2663806	YIAGQNDSYSGBPC-FZKQIMNGSA-N	383.521	4.988	0	3	GJAF	
Cn1c(-c2cccc(F)c2)cc2c(Nc3ccc4c(c3)OCCO4)nccc21	205226678	UUTJDAJFJNIQJF-UHFFFAOYSA-N	375.403	4.894	0	3	GJAF	
COc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)NCCC(C)C	775464	CJKZLCPYXUDPIK-UHFFFAOYSA-N	382.435	4.932	0	1	GJAF	
CN1CCN(CCCNc2cc(Cl)ccc2Sc2ccc(F)cc2)CC1	22938738	XWFFQZIVHXYUEM-UHFFFAOYSA-N	393.959	4.680	0	1	GJAF	
O=C(Oc1cccc(-c2ccccc2)c1)N1CCN(c2ncccc2Cl)CC1	49089993	KNOKPCYNPQUWTM-UHFFFAOYSA-N	393.874	4.723	0	1	GJAF	
Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]ccc34)n(-c3ccccc3)c(=O)c12	88345833	RYFJDPSDHUCQPR-INIZCTEOSA-N	395.466	4.744	0	1	GJAF	
Cc1ccccc1NC(=S)Nn1ccnc1-c1ccc(Br)cc1	98083865	ZPCQCLXTQSVGME-UHFFFAOYSA-N	387.306	4.562	0	1	GJAF	
CN(C)[C@H]1C[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn32)C1	100618453	QLOYVQNJVQOGBS-IYARVYRRSA-N	399.498	4.578	0	1	GJAF	
Cc1ccc(Oc2ccc(C(F)(F)F)cc2C(=O)Nc2cc[nH]c(=O)c2)cc1	143187015	JYSHLENEZRKPDK-UHFFFAOYSA-N	388.345	4.747	0	1	GJAF	
Oc1ccc(CCN2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)cc1	143914327	KTNXEOHLLDTQPN-UHFFFAOYSA-N	396.494	4.680	0	1	GJAF	
CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(CO)c3)cc12	149818927	ZVMHYBSNCXNQPI-UHFFFAOYSA-N	375.399	4.758	0	1	GJAF	
O=C(Nc1cc(Cl)c(F)cc1-c1ccccc1)NC1(C(=O)O)CCCC1	218415188	OZCRNUIWAXZIST-UHFFFAOYSA-N	376.815	4.665	0	1	GJAF	
CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2ccc(C(=N)N)cc2[nH]1	586981921	GCKWDLHNGWDZJW-OAHLLOKOSA-N	399.336	4.982	0	1	GJAF	
Cn1cc2cc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)ccc2n1	586987755	FJDRWYWAOCCCQT-UHFFFAOYSA-N	377.403	4.706	0	1	GJAF	
Cc1cc2c(Br)ccc(-c3nc4cc(F)cc(C(=O)O)c4[nH]3)c2o1	587004634	WQTNUMXEQPZYBY-UHFFFAOYSA-N	389.180	4.884	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cnc(-c2nc3ncc(Cl)c(Cl)c3[nH]2)s1	587023968	XXVUCQSCYIMQRZ-UHFFFAOYSA-N	386.264	4.735	0	1	GJAF	
Cc1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)sc2c1C(=O)N1CCC=C1N2	587029146	IKQLVPYYRYTOJH-UHFFFAOYSA-N	390.390	4.731	0	1	GJAF	
Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cccc(F)c3[nH]1)N2	587031186	MCJCOIAIFZQBMX-QVASGMJFSA-N	388.493	4.829	0	1	GJAF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccc(CO)cc3[nH]2)c(F)c1	587145083	UJTINSVTMATJPW-UHFFFAOYSA-N	376.387	4.535	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(OC(F)F)cc1OC(F)F)O2	587381245	DMRZKAIYQGVIML-LJQANCHMSA-N	399.340	4.661	0	1	GJAF	
CCC[C@]1(c2ccc3c(c2)nc(S)n3CC)CC(=O)c2cc(C)cc(N)c2O1	587409289	HNBQMOXAXWRPDY-JOCHJYFZSA-N	395.528	4.896	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc(F)c(F)c1)[C@@H](C2)C3=O	587426669	OSSQJXOPCRNZKS-GAJHUEQPSA-N	378.374	4.665	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(NC(=O)NC(C)C)cc1)CC2=O	587467677	BNZGFCDOUDUOTD-QHCPKHFHSA-N	396.487	4.755	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(NC(=O)NC3CC3)cc1)CC2=O	587468286	DNWPNHWGCRNEDA-QHCPKHFHSA-N	394.471	4.509	0	1	GJAF	
O=C1C[C@]2(CCN(Cc3ccccc3)C[C@H]2F)Oc2c1ccc1c2CCCC1	587508454	PKDUWPARXZTDLB-VWNXMTODSA-N	379.475	4.513	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CCCCOc1ccccc1	587596380	OFZOMWCYOALTOL-RBBKRZOGSA-N	390.435	4.972	0	1	GJAF	
COc1ccc(F)cc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587734118	STTLWXIOZKRDSP-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(C)c(Br)ccc3[nH]2)cc1	587783894	BLLOUDGSYAWKEG-KBPBESRZSA-N	385.261	4.577	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ncc(Cl)cc1Cl	587869065	ZZKBQUDERYTUBJ-UHFFFAOYSA-N	389.164	4.664	0	1	GJAF	
CC[C@H](NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@H]21)C(=O)OC	653847646	JQSDCLWUPSEBDU-ZNDGRNAPSA-N	399.575	4.888	0	1	GJAF	
COc1ccc2c(c1)[C@@H](c1cc(C(=O)c3ccccc3)cn1C)N(C(C)C)CC2	962095620	ZIOJRMFTPVXOOX-DEOSSOPVSA-N	388.511	4.621	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@@H](c3ccc(-c4ccccc4Cl)o3)c3cccc1c32	963018758	DWOHIGXXAKQWOX-MCMMXHMISA-N	378.859	4.743	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@@H]2c1ccc2c(cnn2C(=O)OC(C)(C)C)c1	963034254	YKTRVHICDZBGJT-GOSISDBHSA-N	383.517	4.733	0	1	GJAF	
Cc1nn(-c2ccc(F)cc2)c(C)c1[C@H]1c2ccc(F)cc2C[C@H]2CCCN21	963097594	FYPAMBMPHXMFPS-NFBKMPQASA-N	379.454	4.877	0	1	GJAF	
CCCOc1ccc([C@@H]2[C@@H]3C=CC=C[C@H]3C(=O)N2c2ccc3nc[nH]c3c2)cc1	1772657024	SRGPLNMQUFXDRW-TXTKFYIRSA-N	385.467	4.798	0	1	GJAF	
Cc1c(CN2CCOCC2)nn(-c2ccc(C(C)C)cc2)c1-c1ccc(F)cc1	1857586226	GOFGBFDWASPWGX-UHFFFAOYSA-N	393.506	4.942	0	1	GJAF	
COc1cc(-c2noc(C)c2/C=C/c2ccc(C(=O)O)cc2)cc(OC)c1OC	12474237	WTKLRQDJERCDCR-JXMROGBWSA-N	395.411	4.544	0	3	GJAF	
COc1ccc(-c2noc(-c3ccoc3)c2C(=O)NCc2ccccc2F)cc1	774379	YJFLNDZVLCQMBW-UHFFFAOYSA-N	392.386	4.679	0	1	GJAF	
O=C(NCCOc1ccccc1)c1c(-c2ccccc2F)noc1-c1ccoc1	2482574	HJQDELUYNSUGLM-UHFFFAOYSA-N	392.386	4.550	0	1	GJAF	
Cc1ccc(-n2cc(C(=O)N(C)Cc3ccccc3)c3ccccc3c2=O)cc1C	2938074	HXGJURPHSCKZIF-UHFFFAOYSA-N	396.490	4.880	0	1	GJAF	
C[C@H]1CN(Cc2c[nH]cn2)c2ccccc2CN1C(=O)c1cccc2ccccc12	13813348	XTZAHDKEADCAKH-SFHVURJKSA-N	396.494	4.614	0	1	GJAF	
O=C1Nc2ccccc2C(c2ccccc2F)=N[C@@H]1C[C@H]1CNc2ccccc21	28239812	OXSUDDPCTKVKFQ-OYHNWAKOSA-N	385.442	4.583	0	1	GJAF	
CC(C)Cn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21	28472358	BMQXXXONPNDDSU-UHFFFAOYSA-N	389.543	4.776	0	1	GJAF	
O=C(O)COCCCCCc1cnc(-c2ccccc2)c(-c2ccccc2)n1	28871578	CVROWLXFKXCWET-UHFFFAOYSA-N	376.456	4.625	0	1	GJAF	
Cn1c(-c2ccccc2)c(C2CCC(C(=O)O)(C(=O)O)CC2)c2ccccc21	29393126	IKEDBWCEDOXZQY-UHFFFAOYSA-N	377.440	4.659	0	1	GJAF	
O=C(Nc1ccc(OCCN2CCCC2)cc1)c1ccc2c(c1)Cc1ccccc1-2	40766930	MWFQFMVCGRXQSW-UHFFFAOYSA-N	398.506	4.985	0	1	GJAF	
FC(F)(F)Oc1cccc(-c2nc3c(NCc4ccncc4)nccc3[nH]2)c1	82082268	XNWBGQBDEGTDGF-UHFFFAOYSA-N	385.349	4.531	0	1	GJAF	
Cc1ccc(C2=NN(C3=NC(=O)CS3)[C@H](c3ccc(Cl)cc3)C2)cc1C	95579566	DAQHOGIVJRTPRJ-SFHVURJKSA-N	383.904	4.737	0	1	GJAF	
COc1cccc(N(C)C(=O)c2ccc(-c3ccc(OC)cc3OC)s2)c1	95581804	QMPAVJPWVCZIMK-UHFFFAOYSA-N	383.469	4.718	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCCCC(=O)N1Cc1ccc2ccccc2n1	167604630	RBVYTFBEONOABB-FQEVSTJZSA-N	390.483	4.896	0	1	GJAF	
COc1nc(NCCc2ccc(F)cc2)nc(-c2cc3cc(Cl)ccc3o2)n1	206756787	FZTKMXKMQQRSNX-UHFFFAOYSA-N	398.825	4.741	0	1	GJAF	
N#Cc1ccc(OC(F)(F)F)cc1N1CCC2(CCC(CC(=O)O)CC2)CC1	209057243	SXNLLFZBIQFVNA-UHFFFAOYSA-N	396.409	4.708	0	1	GJAF	
Cc1ccc(OCC(=O)O)c(C)c1NCc1cc(O)cc(-c2cccc(F)c2)c1	218872032	BOBYJCQXWCIRFQ-UHFFFAOYSA-N	395.430	4.891	0	1	GJAF	
O=[S@](Cc1nc2c(F)cnc(Cl)c2[nH]1)C(c1ccccc1)c1ccccc1	586958204	FDCAAFUERLNWGG-HHHXNRCGSA-N	399.878	4.789	0	1	GJAF	
Cc1nc(-c2c[nH]cc2-c2nc3c(Cl)c(Br)cnc3[nH]2)cs1	587020641	COZVRKGPSHNRHM-UHFFFAOYSA-N	394.685	4.801	0	1	GJAF	
COc1cc2nc(-c3csc4c3CN(C(=O)OC(C)(C)C)CC4)[nH]c2cc1C	587031777	MACYNHDZQYVXAS-UHFFFAOYSA-N	399.516	4.902	0	1	GJAF	
COC(=O)[C@@H]1Cc2c(nc3cccc4c3c2-c2ccccc2C4=O)-c2ccccc21	587107977	YIQGNNCEDVPDOD-LJQANCHMSA-N	391.426	4.926	0	1	GJAF	
C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cccc(C(F)(F)F)c4[nH]3)cc2N1	587127098	RMUIKNCQQCCYHI-WRWORJQWSA-N	389.303	4.753	0	1	GJAF	
CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cnc3ccccc3c2[nH]1	587198822	RJIBGLSLKKYDAA-UHFFFAOYSA-N	393.450	4.637	0	1	GJAF	
Cc1ccc2c(ccc3nc(C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c32)n1	587204836	MGZIWQPQTZWNCC-KRWDZBQOSA-N	382.508	4.901	0	1	GJAF	
CC(C)(C)c1ccc2nc([C@@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2n1	587225569	XUAVFLZMROBNOK-FQEVSTJZSA-N	384.483	4.775	0	1	GJAF	
Cc1cc2c([nH]1)CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350590	XIHDFAYHGUZAAQ-FYYLOGMGSA-N	377.415	4.759	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1cccnc1)(c1csc4ccccc14)[C@@H](C2)C3=O	587450130	DUTGFPGWMBTSAQ-UUOWRZLLSA-N	399.471	4.996	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4cccc(C(=O)O)c4)s1)[C@@H](C2)C3=O	587451291	MPSXECFWKGEDAA-BTYIYWSLSA-N	392.432	4.611	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)nc(Cl)c1	587552328	QEYQKFZZBNPXDU-VQIMIIECSA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2cc(O)ccc2c1	587608964	NMJQWVVJEPHDLN-XUZZJYLKSA-N	384.387	4.954	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3ccc(F)cc23)N1	587728070	FDFVNQPBOXWSCQ-LZVRBXCZSA-N	377.232	4.832	0	1	GJAF	
CCc1cc(OC)ccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587806748	IUOUHEBYABKDJZ-WYRIXSBYSA-N	378.285	4.783	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C2CC2)(C(C)(C)C)N1	587814418	HQUKNWNUBAPNLI-WLRWDXFRSA-N	382.317	4.733	0	1	GJAF	
CC[C@@]1(c2ccc3c(c2)CCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21	587834230	KGOOMYAPHSGHQU-YUNKPMOVSA-N	390.296	4.711	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(C)ccc1N	587865031	SQXMCHQDTTYIRQ-UHFFFAOYSA-N	389.377	4.547	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nc(C)nc2sc3c(c12)CCC3	587872953	UGUCJMYVCIRQKU-UHFFFAOYSA-N	394.475	4.879	0	1	GJAF	
COc1ccc(CCCc2nc3ccc(Br)c(C)c3[nH]2)cc1OC	587927686	WGCSATBLNHBPBP-UHFFFAOYSA-N	389.293	4.826	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2c(Br)cnc(Cl)c2[nH]1	587931773	SVYBBHWWWHYGDI-BMLIUANNSA-N	392.684	4.828	0	1	GJAF	
CCn1nc2ccc(-n3ccc(OCc4ccc(Cl)cc4)cc3=O)cc2c1C	653715504	VXRBUXUFJAMXRA-UHFFFAOYSA-N	393.874	4.748	0	1	GJAF	
C[C@@]1(c2ccnc(Cl)c2F)c2cccc(F)c2CCN1[C@H]1CCSC1	962709470	OCSZFPJSQXYVHG-BUXKBTBVSA-N	380.891	4.640	0	1	GJAF	
C[C@@]1(c2csc3ccc(F)cc23)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962731737	UBFQBGDOONKHKJ-QFBILLFUSA-N	393.405	4.950	0	1	GJAF	
Clc1ccccc1Sc1ncccc1[C@@H]1NCCc2nc3ccccn3c21	962991351	VFOIKCYUYFHHGN-IBGZPJMESA-N	392.915	4.769	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12c1ccccc1C(=O)c1c(O)cccc12	963238213	ZSDVWWOCJCNYHC-WGDIFIGCSA-N	383.491	4.885	0	1	GJAF	
CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(F)cc2)cc1F	1857552389	PQDZPVFOMPPIPJ-YCRPNKLZSA-N	383.442	4.673	0	1	GJAF	
CC(C)(C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1	1857745624	UDCHKWFFUPZXLN-UHFFFAOYSA-N	391.446	4.577	0	1	GJAF	
CCN(CCCC[C@H]1OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1	1911574516	ZUKDJXIUTBFYDC-HXUWFJFHSA-N	383.488	4.608	0	1	GJAF	
COCC1CCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)CC1	15070753	NBOIOZAHVOJGHF-UHFFFAOYSA-N	398.890	4.571	0	3	GJAF	
Cc1nc(C)c(NC(=O)N2CCCC[C@@H]2C)cc1NC(=O)N1CCCC[C@@H]1C	6804275	XHMHYPBJSYKZIF-GJZGRUSLSA-N	387.528	4.511	0	1	GJAF	
O=C(N[C@H](Cc1ncc[nH]1)c1ccccc1)C(c1ccccc1)c1ccccc1	13741261	UVRBMKBURSBZMH-JOCHJYFZSA-N	381.479	4.642	0	1	GJAF	
COc1c(OCC=C(C)C)ccc2c(=O)c(-c3ccc4c(c3)OCO4)coc12	14759224	ALIAPFPESXJZKP-UHFFFAOYSA-N	380.396	4.542	0	1	GJAF	biogenic,in-vitro
Cc1ccc(C(F)(F)F)cc1C(=O)/N=c1\cc(C(C)(C)C)n(C)n1CC1CC1	29125290	KVTPWKBSCZXLJZ-XIEYBQDHSA-N	393.453	4.602	0	1	GJAF	
COc1cc(-c2c3c(cc4c2[nH]c2ccccc24)COC3=O)cc(OC)c1OC	64573306	UJIXRWHIAYHQSK-UHFFFAOYSA-N	389.407	4.684	0	1	GJAF	
OC1=C2C(=Nc3nc(-c4cccnc4)nn3[C@H]2c2ccc(Cl)cc2)CCC1	103541791	UXQUTPQZYDTEAC-SFHVURJKSA-N	377.835	4.665	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(F)cc2)C2=C(O)CCCC2=N1	104003885	XXWJLRLNBWINGJ-NRFANRHFSA-N	391.446	4.976	0	1	GJAF	
Cc1nocc1C(=O)Nc1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1	113431945	UXJJTKDVZYQPDC-UHFFFAOYSA-N	397.649	4.840	0	1	GJAF	
C/C=C(/C)C(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C	205169981	LKQLGZHMJXGORW-YMCXVSFCSA-N	384.557	4.957	0	1	GJAF	
Cc1oc2c(c1-c1nc3cc(Br)c(F)c(F)c3[nH]1)C(=O)CCC2	586903710	NMUIHMMDOOKMNQ-UHFFFAOYSA-N	381.176	4.691	0	1	GJAF	
FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2nc(Cl)ccc2[nH]1	587092068	RDJWWURGMMFZFJ-UHFFFAOYSA-N	396.678	4.633	0	1	GJAF	
Fc1cc(Br)cc2nc(-c3ncoc3CCC(F)(F)F)[nH]c12	587092531	QXNRHSAOHVMUDI-UHFFFAOYSA-N	378.123	4.614	0	1	GJAF	
CCCOc1cc2nc(-c3cccc(F)c3NC)[nH]c2cc1Br	587135581	IGARKJDTYVCGNR-UHFFFAOYSA-N	378.245	4.962	0	1	GJAF	
CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(C(C)(C)C)nc4[nH]3)c2)c1	587236319	UORIRDUPDNCPBQ-UHFFFAOYSA-N	398.510	4.873	0	1	GJAF	
CC(C)(C)C(=O)Nc1ccc(-c2nc3ccc(Br)c(F)c3[nH]2)cn1	587246523	BTMJOXWYFXBZHS-UHFFFAOYSA-N	391.244	4.511	0	1	GJAF	
CCCOc1c(Cl)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC	587376311	RUDZQVDNJCLTKE-QGZVFWFLSA-N	375.852	4.735	0	1	GJAF	
NC1CCN(Cc2c(-c3ccc(Cl)nc3)[nH]c3ccc(F)c(Cl)c23)CC1	587629143	WCMDDQPRZGVIBV-UHFFFAOYSA-N	393.293	4.599	0	1	GJAF	
Cc1c(F)ccc2c1[C@@H](c1c(Cl)nc(Cl)n1-c1ccccc1)NCC2	962093055	OOFJSXRGIKJKJT-INIZCTEOSA-N	376.262	4.862	0	1	GJAF	
Cc1nn(C)c(Oc2ccccc2)c1[C@@H]1c2c(F)cccc2C[C@@H]2CCCN21	963098492	IDZVYLACSSTEKA-HTAPYJJXSA-N	377.463	4.770	0	1	GJAF	
COc1ccc(C(=O)[C@H](CCC2CCN(Cc3ccccc3)CC2)C(C)=O)cc1	1772592881	YDLQPOBMELLPLH-XMMPIXPASA-N	393.527	4.776	0	1	GJAF	
Nc1c(C(=O)NC2CCCC2)oc2nc(-c3ccccc3)cc(C(F)(F)F)c12	1857750507	BXOSSKQDBWWKRJ-UHFFFAOYSA-N	389.377	4.768	0	1	GJAF	
Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CCCCC1)CC(=O)N2	3660383	HDGNIYCSXKWRDE-JOCHJYFZSA-N	380.463	4.585	0	1	GJAF	
COc1ccccc1N1CCN(CCC[C@H]2CCCc3c(OC)cccc32)CC1	13740673	INGWKGCHJJYQIB-HXUWFJFHSA-N	394.559	4.726	0	1	GJAF	
CN1CC(COC(=O)C2CCCCCC2)=C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	13794007	AYZDCPDBCVZISN-IFMALSPDSA-N	378.516	4.562	0	1	GJAF	
CC(c1cccc(OCc2ccc(Cl)cc2)c1)(n1ccnc1)n1ccnc1	28767128	ZFWULYAEECZVPR-UHFFFAOYSA-N	378.863	4.581	0	1	GJAF	
C[C@@H]1Cc2cc3c(cc2C(c2ccc(Cl)cc2)=NN1c1ccccn1)OCO3	29568124	UWLCSEWNKKPJAK-CQSZACIVSA-N	391.858	4.667	0	1	GJAF	
COC(=O)[C@@H]1[C@H](c2ccc(-c3ccc(Cl)s3)cc2)C[C@H]2CC[C@H]1N2C	101031376	KCLFVYJVMWCHLK-YYAJDYIMSA-N	375.921	4.808	0	1	GJAF	
COc1ccc(C(=O)[C@H](OC(=O)c2ccc(F)cc2)c2ccc(OC)cc2)cc1	473113895	HUCVIDYLQOAFLW-JOCHJYFZSA-N	394.398	4.624	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3c(C)ccc(C)c3[nH]2)cc1	586948758	MTARPGKQQCCBLB-UHFFFAOYSA-N	391.496	4.956	0	1	GJAF	
O=C(Cc1ccccc1)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586990769	GUFMAOKVCOFRPH-UHFFFAOYSA-N	379.415	4.506	0	1	GJAF	
Cc1cc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2cc1C	587019641	RXXFVBVGUJAPNV-UHFFFAOYSA-N	377.473	4.871	0	1	GJAF	
COc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1	587025646	HXHQPXIWNTYAEH-YSSFQJQWSA-N	395.528	4.708	0	1	GJAF	
C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4c(C(N)=O)cccc4[nH]3)c21	587030502	FUGQVAXFTIVKLS-LBPRGKRZSA-N	376.485	4.621	0	1	GJAF	
Cc1onc(-c2nc3c(Cl)cncc3[nH]2)c1COc1ccccc1Cl	587063164	GLYBXYXIAPDCAM-UHFFFAOYSA-N	375.215	4.807	0	1	GJAF	
CCOc1ccccc1[C@@](N)(c1nc2cc(C)c(Cl)cc2[nH]1)C(F)(F)F	587093603	VQSGYFKCJJZVCK-QGZVFWFLSA-N	383.801	4.688	0	1	GJAF	
CCOC(=O)[C@@H]1Cc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)[C@H](C)C1	587097624	MSHAGPVXJKGOJG-CABCVRRESA-N	385.463	4.984	0	1	GJAF	
C[C@@]1(c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)C=C(c2ccccc2F)NO1	587158973	ZICLXWDHINXOJS-KRWDZBQOSA-N	381.304	4.651	0	1	GJAF	
CN(C)[C@H](c1ccc(F)cc1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	587162898	GCLNMGWRWKEJME-OAHLLOKOSA-N	387.764	4.905	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@@H]2c2cccnc2)[C@@H]1c1ccc(F)cc1	587333190	BOBGKDDTEUCYFD-BKULYWANSA-N	389.426	4.992	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(CCc1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O	587421873	MFEBVKXERKCPTL-OXJNMPFZSA-N	376.374	4.853	0	1	GJAF	
CC[C@]1(c2cc(F)cc(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587426541	DFBKYGHYWMRRLL-DNVCBOLYSA-N	391.236	4.650	0	1	GJAF	
CCCCCN(C)c1ccc(F)cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587426547	DIXRYFRGYDPKLE-WZONZLPQSA-N	383.463	4.949	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(O)cc1C(F)(F)F)CC2=O	587460956	LIFCHUJXPSPSNX-IBGZPJMESA-N	380.362	4.950	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1c(Cl)nc3sccn13)CC2=O	587499645	NWHFCJHAFSBKIH-GOSISDBHSA-N	376.865	4.588	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587513151	ICHMUMKSMDBZLL-FQEVSTJZSA-N	385.504	4.546	0	1	GJAF	
COC(=O)c1cccc2[nH]cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c12	587526933	SALXLMKLPZELSX-HXUWFJFHSA-N	375.424	4.540	0	1	GJAF	
C[C@@]1(c2ccc(O)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587548995	YOXYYSGVOGYWLJ-RXVVDRJESA-N	382.799	4.628	0	1	GJAF	
CC[C@@]1(c2cccc(F)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587566788	BDNBDROBPARCQA-AVRDEDQJSA-N	382.362	4.938	0	1	GJAF	
CCOc1cc(F)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587566907	BUWOJBZSQKASDN-KNQAVFIVSA-N	380.371	4.633	0	1	GJAF	
Cc1ccc2c(c1)c([C@@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)cn2C	587580841	ZODVQDWBAZZCBC-URXFXBBRSA-N	385.419	4.895	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ncccn2)cc1	587585764	HTYWLDFGUQORET-NZQKXSOJSA-N	396.402	4.552	0	1	GJAF	
CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1	587596433	OPGLYMVPKWZKMU-NZQKXSOJSA-N	376.408	4.802	0	1	GJAF	
C[C@H]1Cc2cc(F)ccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587727021	BANSZQZMONUGEF-ZDCWMAILSA-N	378.260	4.697	0	1	GJAF	
CCCC[C@@]1(c2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587771772	CWEHPSRCPKOSMC-YJYMSZOUSA-N	377.301	4.951	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@@H]2[C@H]2CCOC2)N1	587836426	UPBVXCDGTDWYLA-FCIKYMEBSA-N	382.317	4.544	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nc2c(F)cc(F)cc2s1	587870831	STSPSJMUPZSNRE-UHFFFAOYSA-N	375.375	4.965	0	1	GJAF	
CC[C@@H](C)n1cc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cn1	962960549	RXHRQVCTBGQEEQ-AUUYWEPGSA-N	393.453	4.614	0	1	GJAF	
COc1ccc([C@]2(c3ccnc(C)c3)c3ccc(F)cc3C[C@H]3CCCN32)cc1	963113153	SDCLMRYDQHCJEW-RDGATRHJSA-N	388.486	4.850	0	1	GJAF	
COc1ccc(N=c2nc(-c3ccncc3)[nH]c3ccccc23)cc1C(F)(F)F	1772632930	TWQHWJBUHDBUTM-UHFFFAOYSA-N	396.372	4.885	0	1	GJAF	
CCCn1nc2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2c1OCC	8801879	GEXAMASDRWURCE-HXUWFJFHSA-N	377.488	4.652	0	3	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@@]1(C)[C@@H](C2)C[C@H]2C[C@@H]1C2(C)C	61704740	SFBXDLHLJDQOFR-UTNBYVNNSA-N	386.488	4.515	0	3	GJAF	
CCc1cc(-c2cc(NC(=O)[C@H]3Cc4ccc5ccccc5c4C3)[nH]n2)ccn1	1492387	MYKLSWAEPUDUOD-SFHVURJKSA-N	382.467	4.541	0	1	GJAF	
COc1cccc(-c2[nH]c(-c3ccc([S@@](C)=O)cc3)nc2-c2ccncc2)c1	8536358	CDNNIVWLCHVDFI-NDEPHWFRSA-N	389.480	4.552	0	1	GJAF	
C[S@@](=O)c1ccccc1-c1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1	8536377	ITRSTUNWYQNBEQ-MHZLTWQESA-N	377.444	4.682	0	1	GJAF	
Cc1ccc2c(c1)CN(C(=O)C[C@H](c1ccccc1)c1ccco1)C[C@H](C)O2	12126029	HZIMUBZBVVBYBH-GHTZIAJQSA-N	375.468	4.920	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC(=O)[C@@]21C	13542531	RMEZJKHOZLUOHB-OZEXFWQTSA-N	388.548	4.606	0	1	GJAF	
CCCc1c(COc2ccc(C(=O)CCCC(=O)O)cc2)ccc(C(C)=O)c1O	13824167	PLZVYZLJYRHBRP-UHFFFAOYSA-N	398.455	4.564	0	1	GJAF	
COc1ccccc1CN[C@@H](c1nnc(-c2ccccc2)o1)c1ccccc1F	21538395	FRJHNNITNIBFJH-OAQYLSRUSA-N	389.430	4.764	0	1	GJAF	
Fc1ccc([C@@H]2NCCO[C@]23CC[C@@H](c2cccc(C(F)(F)F)c2)CO3)cc1	26566906	XPLBDFVPBOIMJN-UXPWSPDFSA-N	395.396	4.796	0	1	GJAF	
CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1	34056761	JJFUKUWAIIHMHH-ZPMCFJSWSA-N	381.472	4.602	0	1	GJAF	
Cc1ccc(Nc2nccc(NC[C@@H](O)c3cccc(C(F)(F)F)c3)n2)cc1	45202860	LDXYJKXPJOCUIW-QGZVFWFLSA-N	388.393	4.693	0	1	GJAF	
O=C(Nc1ccc(F)cc1)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12	45339864	QIUMPDBDTUFQEW-UHFFFAOYSA-N	390.389	4.789	0	1	GJAF	
O=C(O)C1CCN([C@@H]2CC[C@@]3(Cc4ccccc4Oc4ccccc43)C2)CC1	64446637	UFCXUUIZIMGORH-NTKDMRAZSA-N	377.484	4.622	0	1	GJAF	
CCCCCCOc1ccc(-c2nc(C(=O)NCCCN3CCCC3)co2)cc1	82088129	FWGGMEZOIXHHKU-UHFFFAOYSA-N	399.535	4.516	0	1	GJAF	
COC(=O)c1sc2ccc(C)cc2c1Nc1cc(OC)c(OC)c(OC)c1	95589731	OLEOQAKUVLFLEP-UHFFFAOYSA-N	387.457	4.766	0	1	GJAF	
CN(C)C(=O)Oc1ccccc1OCCCOc1ccc(C(F)(F)F)cc1	103205120	DABFHCTVEBGRBP-UHFFFAOYSA-N	383.366	4.614	0	1	GJAF	
O=C(NCc1cc(Cl)cc(Cl)c1)Nc1nc(-c2ccncc2)cs1	165754404	ZQFRKRUHAIKWQQ-UHFFFAOYSA-N	379.272	4.834	0	1	GJAF	
O=C(N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21)c1cc(Cl)cc(Cl)c1	254011983	KMRBABKRORIXAL-CWFSZBLJSA-N	389.326	4.634	0	1	GJAF	
COc1ccc2c(C)c(CCc3nc4cccc(Cl)c4[nH]3)c(=O)oc2c1C	586918980	WMZYKENYEPPYQU-UHFFFAOYSA-N	382.847	4.733	0	1	GJAF	
CN(C)CCOc1ccc2nc(-c3cc(Br)ccc3Cl)[nH]c2c1	586980270	MOSJYQDCACOERN-UHFFFAOYSA-N	394.700	4.586	0	1	GJAF	
CCO[C@H](C)c1nc(C)c(-c2nc3c(C)c(Br)cnc3[nH]2)s1	587015037	WIBURFMKHLZPNN-SECBINFHSA-N	381.299	4.558	0	1	GJAF	
Fc1c(Br)cc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2c1F	587084225	JZVKKAPCKLVSHV-UHFFFAOYSA-N	378.991	4.972	0	1	GJAF	
Brc1ccnc2[nH]c(CN(Cc3ccccc3)c3ccccc3)nc12	587193385	ZXQHFYPPRJZBKN-UHFFFAOYSA-N	393.288	4.927	0	1	GJAF	
Oc1nc(O)c2ccc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)nc2n1	587368728	WBZGXLGGYZEKQX-UHFFFAOYSA-N	383.329	4.789	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(N3Cc4ccccc4C3=N)c1)O2	587398460	HMVMATHFFRTSBL-RUZDIDTESA-N	397.478	4.803	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](/C=C/N(C)C)(c1cc(C)ccc1C)CC2=O	587469266	MKLGKADWFRQKCF-JHUUHBRDSA-N	379.500	4.898	0	1	GJAF	
CC[C@@]1(c2ccc(Cl)c(N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542775	JGWNLCSRAXUXOG-UGKGYDQZSA-N	395.842	4.895	0	1	GJAF	
CCOc1ccccc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592982	BPNQIOGDSXVANE-NFBKMPQASA-N	376.408	4.668	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Cl)ccc2N)N1	587698906	QPXVCXSTVPYODY-HUTHGQBESA-N	383.692	4.622	0	1	GJAF	
COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(F)c1	587726427	XIZGEQHMBJIPPY-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@@H]2[C@H]2CCCN2C)N1	587759908	ILLNNKIRXBSQJU-UNFPFYSMSA-N	395.360	4.602	0	1	GJAF	
CC(C)Oc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587796725	UXHSWTQHPVUFIY-BLVKFPJESA-N	378.285	4.999	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)c(O)c1Cl)N(C)[C@H](C)C2	962642048	YECCEPOOKYZPNX-MLCYQJTMSA-N	382.287	4.682	0	1	GJAF	
CC[C@H](C(=O)O)n1cc([C@H]2NCCc3c(OC)ccc(Cl)c32)c2ccccc21	963259791	USRAXACTZBJFDT-DYESRHJHSA-N	398.890	4.574	0	1	GJAF	
CCCC[S@@](=O)c1sc2nc(-c3cocn3)nc(-c3ccccc3)c2c1N	1772614178	JQMZECXSYGHSBI-HHHXNRCGSA-N	398.513	4.503	0	1	GJAF	
CC[C@@H](c1ccc2ncccc2c1F)n1cnc2ncc(-c3ccncc3)nc21	1857618379	VAYZMUITPXMFHU-IBGZPJMESA-N	384.418	4.575	0	1	GJAF	
CCCCCOc1cccc2c1C(=O)OC2=C(Br)Br	1857758616	SYNYKWNAYAMTSF-UHFFFAOYSA-N	390.071	4.842	0	1	GJAF	
CC1=C[C@H](CNC(=O)CC(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)NC1CCCC1	2356468856	SKZMNBDUGFDSBL-ZVDOUQERSA-N	390.612	4.842	0	1	GJAF	
Cc1cc(NCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(Cl)c(C)n1	3779125	JXYTXHQJVITLAO-UHFFFAOYSA-N	390.878	4.811	0	1	GJAF	
Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc3ccccc3c2)cc1	7105443	WMUWXJDIIDFKJG-UHFFFAOYSA-N	388.496	4.768	0	1	GJAF	
Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4ncc[nH]4)sc3c2)c(C)c1	13536495	BWHIXEPFGXAVPD-UHFFFAOYSA-N	377.473	4.941	0	1	GJAF	
Cc1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Cl)n1	13814667	WOYJTHBPOAICKQ-UHFFFAOYSA-N	383.679	4.728	0	1	GJAF	
CCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12	26174251	RZHVUFIZFYXFHV-UHFFFAOYSA-N	393.318	4.793	0	1	GJAF	
O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)NC1CCCC1	45299070	HYKRJUYVPVQOEU-SJORKVTESA-N	383.319	4.797	0	1	GJAF	
O=C(O)[C@@H]1CCCN([C@H]2CC[C@]3(Cc4ccccc4Oc4ccccc43)C2)C1	64448811	IQNSUCJNGFOYPQ-IMWIBFENSA-N	377.484	4.622	0	1	GJAF	
COc1cc(-c2nc(CN(C)[C@@H](C)c3ccccc3)co2)cc(OC)c1OC	72102908	OFGRYJUJJDTEHL-HNNXBMFYSA-N	382.460	4.560	0	1	GJAF	
CCC(CC)CN1C(=O)S/C(=C\c2cc(Br)ccc2O)C1=O	84671730	DNFKZQLTKMSITA-ZSOIEALJSA-N	384.295	4.627	0	1	GJAF	
Oc1ccccc1SC[C@H](O)CN(Cc1ccccc1)Cc1ccccc1	84690432	LWGQMHXLOAIVHZ-OAQYLSRUSA-N	379.525	4.548	0	1	GJAF	
OCc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	299861846	LZLUJVLYFBNJGY-IBGZPJMESA-N	377.271	4.640	0	1	GJAF	
CC(C)Oc1cc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2cc1Br	586900795	DNYNVNQNEMKHKH-DYVFJYSZSA-N	387.277	4.682	0	1	GJAF	
N[C@H](Cc1cccc(Br)c1)c1nc2cccc(C(F)(F)F)c2[nH]1	586983761	IOXUPLDTVWNLHN-GFCCVEGCSA-N	384.199	4.587	0	1	GJAF	
Brc1cccc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c12	587004506	VJYXOCAUTUMAFZ-UHFFFAOYSA-N	392.054	4.631	0	1	GJAF	
Clc1cccnc1-c1nc2c(Br)ccc(Br)c2[nH]1	587064604	FAIYUZKMHKSIFX-UHFFFAOYSA-N	387.462	4.803	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc([C@H](C)n4cc(Cl)cn4)[nH]c3c2)cc1	587082299	NQYYHAMBILQFPO-LBPRGKRZSA-N	396.834	4.601	0	1	GJAF	
FC(F)(F)Sc1ccc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2c1	587118528	OBEQBBPNZVCONM-UHFFFAOYSA-N	380.317	4.633	0	1	GJAF	
Cc1cc(Br)c(-c2nc3cc(Br)cnc3[nH]2)cc1F	587137768	KLOQMPSKLJCVAJ-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
O=C1C[C@@H](c2nc3cc(Cl)cc(Cl)c3[nH]2)CN1Cc1ccc(F)cc1F	587150308	RXVHYTCBTCDKBH-SNVBAGLBSA-N	396.224	4.664	0	1	GJAF	
CSc1ncc2c(n1)CCc1c-2nc2cccc3c2c1-c1ccccc1C3=O	587209291	NCANSGRVVJPUTM-UHFFFAOYSA-N	381.460	4.724	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(F)ccc1N(C)C1CCCC1)[C@@H](C2)C3=O	587428486	NHSQBGKRPSQERN-FDDCHVKYSA-N	381.447	4.702	0	1	GJAF	
C[C@H]1CN(c2ccccc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C[C@@H](C)O1	587515314	SEUOIRNFIUEJHF-XVTZWQNCSA-N	391.511	4.886	0	1	GJAF	
COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl	587540670	BJERBMFOXJHYGS-DENIHFKCSA-N	396.826	4.931	0	1	GJAF	
C[C@@]1(c2cc(F)c(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587557905	PTZHXNZLIMOULY-UTKZUKDTSA-N	386.325	4.687	0	1	GJAF	
COc1c(C)cccc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587598118	AQXQLCMCQIBKSI-CVDCTZTESA-N	376.408	4.586	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(O)ccc2ccccc12	587609634	OLBFZOYDXOPSSN-XUZZJYLKSA-N	384.387	4.954	0	1	GJAF	
O=C(O)CCC(=O)Nc1c(-c2ccccc2F)[nH]c2cc(Cl)c(F)cc12	587629192	FRABDRSLWHUUQK-UHFFFAOYSA-N	378.762	4.570	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC=CC=C2Br)N1	587678464	COEZUPNTNNYOAO-HWPZZCPQSA-N	399.101	4.723	0	1	GJAF	
COc1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1F	587715491	HWWKPTSZVSGHFV-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
COc1ccc2c(c1)CCC[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587806341	IAEVLUFIJIQHDN-MPBGBICISA-N	390.296	4.711	0	1	GJAF	
Fc1ccc(CC2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c(F)c1	653676031	OCJGBVNANCGZBD-UHFFFAOYSA-N	394.469	4.941	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@@H]3c1cccc(-c2cccc(O)c2)c1	963060241	RXYYCDHJLLVMRH-XMMPIXPASA-N	382.463	4.851	0	1	GJAF	
Cn1cc([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)c(-c2ccccc2Cl)n1	963093107	BHRLZHBVUFLCCB-KSFYIVLOSA-N	381.882	4.990	0	1	GJAF	
O=C(O)CCC[C@]1(c2cccc(Cl)c2)c2ccc(F)cc2C[C@H]2CCCN21	963093525	AFDHRXJIEOKMPZ-KNQAVFIVSA-N	387.882	4.998	0	1	GJAF	
CC(C)(C)C(=O)c1ccc(C(=O)NC(=O)c2ccc(C(=O)C(C)(C)C)cc2)cc1	600338	MCXHVGKDLQKMMU-UHFFFAOYSA-N	393.483	4.714	0	1	GJAF	
CC(C)=C1[C@H]2CC[C@@H]1[C@H]1C(=O)N(c3nc(-c4ccccc4)c(C)s3)C(=O)[C@H]21	13153627	ONPLRFHNPZGXQL-CYGHRXIMSA-N	378.497	4.600	0	1	GJAF	
O=C1CC[C@]2(c3ccc4ccccc4c3)O[C@@H](COc3ccc(Cl)cc3)CN12	27521858	KTRLAKQRPHTBBH-FYYLOGMGSA-N	393.870	4.746	0	1	GJAF	
Cc1cc(C)cc(NC(=O)Cc2ccc(O[C@]3(C(=O)O)CC[C@@H](C)C3)cc2)c1	27524490	NUFWDFCLMUKACL-IQMFZBJNSA-N	381.472	4.507	0	1	GJAF	
COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4ccc(N)cc4)cc3)c1C2	28954301	AYPPNIJDOCBYTF-UHFFFAOYSA-N	383.451	4.914	0	1	GJAF	
COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)n1ccnc1	40896013	GKWLLLGHRAPCSY-IBGZPJMESA-N	394.272	4.840	0	1	GJAF	
FC(F)(F)c1ccnn1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2	72116446	LWFZPUPJSMFIKP-HZPDHXFCSA-N	390.236	4.530	0	1	GJAF	
CCOC(=O)c1c(O[C@@H]2C[C@H](C)CC(C)(C)C2)cc(Cc2ccccc2)[nH]c1=O	95588227	QPHLZDZMLJSDAT-QFBILLFUSA-N	397.515	4.736	0	1	GJAF	
O=C(Nc1nc(C(F)F)cs1)c1cc(Cl)cc(Oc2cncnc2)c1	96938939	RHBKFPUYOPACQF-UHFFFAOYSA-N	382.779	4.569	0	1	GJAF	
CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2nc3cc(C(=O)O)ccc3s2)C1	103183609	DTVRWEDMZLSGRX-UHFFFAOYSA-N	392.480	4.546	0	1	GJAF	
CCOP(=O)(OCC)[C@@H](NC(=O)/C=C/c1ccccc1)c1ccccc1F	103212590	CSWHSTRHFRNPNM-DAMWEWLOSA-N	391.379	4.920	0	1	GJAF	
CN(C)CCC[C@]1(c2ccc(F)cc2)COc2ccc(Br)cc21	103245846	OZKKCGDBXUDSJB-LJQANCHMSA-N	378.285	4.609	0	1	GJAF	
CC1=C(C(=O)N2CCCCC2)[C@@H](c2cccc(O)c2)C2=C(O)CC(C)(C)CC2=N1	103539654	NXTNIHMECOXDMS-OAQYLSRUSA-N	394.515	4.849	0	1	GJAF	
CC[C@@H]1CC[C@H](C)N(CCCNc2c3ccccc3nc3c2c(C)nn3C)C1	169328589	DZRITIAFZYRCDC-FUHWJXTLSA-N	379.552	4.742	0	1	GJAF	
O=C(C[C@H](C(=O)Nc1ccccc1)N1CCCCC1)c1cccc2c1CCCC2	169340242	KFPOYLXHIIQJHZ-HSZRJFAPSA-N	390.527	4.631	0	1	GJAF	
O=C(O)c1ccc(Sc2cc(O)n(-c3cccc(C(F)(F)F)c3)c2O)cc1	169720483	LISVJEXIYIXWLK-UHFFFAOYSA-N	395.358	4.757	0	1	GJAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43/C=C\Br)[C@H]1CC[C@@H]2O	253678077	REWRFXZVVOUSFK-JCIVZLBRSA-N	381.354	4.560	0	1	GJAF	
CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4c5c(cnnc5C[C@@]4(C)O)CC[C@@H]23)O1	473114046	IIOPLOGOJOAOJL-XYWDYAOVSA-N	396.575	4.750	0	1	GJAF	
Clc1cccc(Cl)c1[C@H]1C[C@@H]1c1nc2nc(Br)c[nH]c-2n1	587050617	PXKGEDVPDJMOME-BQBZGAKWSA-N	384.064	4.645	0	1	GJAF	
COc1ccc(NC(=O)Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587104719	VIBOQNZUDKQDLJ-UHFFFAOYSA-N	394.430	4.636	0	1	GJAF	
Cc1cccc(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1	587339521	QQFMMDCAZHYADP-GMAHTHKFSA-N	377.415	4.595	0	1	GJAF	
CCCn1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1	587343670	UOXQGHXJAVMFNR-GGAORHGYSA-N	394.446	4.721	0	1	GJAF	
CC/C=C\CCOC(=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587345191	FALDBLIPWORTTL-JSTFJSLUSA-N	398.430	4.548	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3cccnc32)[C@@H]1c1ccc(F)cc1	587347171	OKDUVEIYMCVZPK-NFBKMPQASA-N	375.399	4.517	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccc(F)c(OC)c4)cc1)[C@@H](C2)C3=O	587423424	JLJKSDBCRAYAHF-MHECFPHRSA-N	390.410	4.999	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)cc(C)c1O)CC2=O	587459484	XNTOVGAYEQEBJR-QGZVFWFLSA-N	391.261	4.828	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(F)c1Br)CC2=O	587468543	YCGJWETVHIQWHW-INIZCTEOSA-N	379.225	4.953	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCC(NC(=O)OC(C)(C)C)CC1)CC2=O	587470055	LQAKJGJUAHNJKS-UHFFFAOYSA-N	389.492	4.516	0	1	GJAF	
O=C1C[C@@H](c2ccc(N3CCOCC3)c(Cl)c2)Oc2c1ccc1c2CCCC1	587503963	HNPUOUNVSYQGBO-QFIPXVFZSA-N	397.902	4.762	0	1	GJAF	
Nc1ccc2c(c1)C(=O)c1ccccc1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587508902	GDIQVQVJIXKZRQ-SANMLTNESA-N	395.458	4.601	0	1	GJAF	
CCOC(=O)[C@@H]1CCc2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587524381	NHHUIZFJVDBRJC-SQJMNOBHSA-N	390.479	4.552	0	1	GJAF	
CCCC[C@]1(c2ccccn2)N[C@H](C)Cc2ccc(F)c(Br)c21	587768076	CKUCTLOXZNZBDE-BFUOFWGJSA-N	377.301	4.951	0	1	GJAF	
CCOc1c(OC)cccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587800591	GZJZKTDVCUZRRS-BBATYDOGSA-N	394.284	4.619	0	1	GJAF	
COc1cc(/C=C/[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587805640	GVCOGODBZAFLEN-AWMRPNINSA-N	392.268	4.591	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3CCCC(=O)[C@@]3(C)CC2)N1	587817781	MZYXFTBNGRUDTO-OUWQEXSBSA-N	392.312	4.797	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@H]([C@H]3CCOC3)C2)N1	587836874	YJGNJMFVMBXYDC-UMCXVIDHSA-N	382.317	4.544	0	1	GJAF	
Cc1cc(C)c2c(c1)OCC[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587836917	YSPBXPLAQIYGQO-RBZFPXEDSA-N	390.296	4.765	0	1	GJAF	
O=C(O)c1cccc(-c2cccc(-n3c(O)ccc3OCc3ccccc3)c2)n1	587938541	ZBGUTEVRHAVAQW-UHFFFAOYSA-N	386.407	4.522	0	1	GJAF	
CC1=COc2ccc(C)cc2[C@@]12c1ccsc1CCN2Cc1cccn1C	962374156	ODKKCMPLSICNTO-QHCPKHFHSA-N	376.525	4.993	0	1	GJAF	
COc1ccc(C[C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1	962950997	FLLHIGZNJXIMLP-FQEVSTJZSA-N	391.433	4.649	0	1	GJAF	
C[C@@H](Oc1cc(-c2cnn3ccccc23)cnc1N)c1cc(F)ccc1Cl	1911576007	AKUUDOOIXFRFPV-GFCCVEGCSA-N	382.826	4.911	0	1	GJAF	
CO[C@](C)(C=CCC(C)=CCCc1ccoc1)CC[C@@H](O)[C@@]1(C)CCC(=O)O1	2356379651	CWTSAFSRSIUJBV-YMPZKCBVSA-N	390.520	4.747	0	1	GJAF	
CC1=C[C@H](CNC2CCOCC2)[C@@H](C(C)C)C[C@H]1Cc1nc2ccccc2[nH]1	2356644448	GILBSEJPUHJENU-QKNQBKEWSA-N	381.564	4.729	0	1	GJAF	
O=C(CSc1nccc(-c2cccnc2)n1)c1ccc(C(F)(F)F)cc1	2523484	HCXLIPNEWNXBOK-UHFFFAOYSA-N	375.375	4.532	0	1	GJAF	
CC1(C)CC[C@@]2(CC[C@H]3[C@H]4CCc5cc(C(N)=O)ccc5[C@@H]4CC[C@@]32C)OC1=O	14963844	YVAJWBACBRSVPR-FKAWQAEISA-N	395.543	4.744	0	1	GJAF	
CCCCCCOc1ccc(C(=O)c2cccc(C(=O)O)c2)cc1CCC(=O)O	26722109	PEVHZDJRPVCVET-UHFFFAOYSA-N	398.455	4.592	0	1	GJAF	
CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(/C=C/c2cccs2)c1	28463564	PSTOMWIKAQNSBN-VAWYXSNFSA-N	392.524	4.775	0	1	GJAF	
Cc1ccc(C(SCCN2CCC[C@@H](C(=O)O)C2)c2ccc(C)cc2)cc1	28902506	XWUOIODDUYIKFN-OAQYLSRUSA-N	383.557	4.923	0	1	GJAF	
CCc1nc(Oc2cc(C)ccn2)c(CC)nc1N[C@@H](COC)c1ccccc1	28956349	VNBMFWKQQFOHHG-FQEVSTJZSA-N	392.503	4.897	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccccc2)O1	29411244	YTUFBVSBCXFOAL-YCZSJOHXSA-N	393.266	4.652	0	1	GJAF	
COc1ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)cc1O[C@@H]1C[C@H]2CC[C@@H]1C2	29568395	RJSXJUGBWBWHSB-XEKQOVJPSA-N	378.428	4.504	0	1	GJAF	
O=C(Nc1ccc2c(c1)CCC2)c1c[nH]c2cccc(NCc3ccncc3)c12	66102924	PHINREYFQOSEGB-UHFFFAOYSA-N	382.467	4.916	0	1	GJAF	
c1cn2c(NC3CCCCC3)c(-c3ccc(N4CCOCC4)cc3)nc2s1	73295873	ULCHJALZVCDNEC-UHFFFAOYSA-N	382.533	4.644	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1ccccn1	100638191	YMXNGNZZYVHODW-HNNXBMFYSA-N	382.489	4.539	0	1	GJAF	
CCCc1c(Cn2ccnc2-c2ccccn2)ncn2cc(-c3ccccc3)nc12	138261831	QMGIVYQCQMYTIN-UHFFFAOYSA-N	394.482	4.656	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)c5ccc[nH]5)CC[C@H]4[C@@H]3CC[C@H]12	299820371	OWMWQKPUPFZUNE-FOSSAINHSA-N	382.548	4.677	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4c(C)nc(C)cc4[nH]3)ccc12	586917411	BHDSLRMIJPQWKY-UHFFFAOYSA-N	377.444	4.603	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc(CCc4scnc4C)[nH]c3c2)cc1	587028597	XBUOWAFSAPHECC-UHFFFAOYSA-N	393.468	4.692	0	1	GJAF	
O=C1CSc2ccc(-c3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)cc2N1	587044206	RUYPPBAWIZGSJQ-UHFFFAOYSA-N	385.448	4.505	0	1	GJAF	
COC(=O)c1ccnc2[nH]c(-c3ccc(-c4cccc(OC)c4)cc3Cl)nc12	587052229	LDWPSILNOJQNEW-UHFFFAOYSA-N	393.830	4.741	0	1	GJAF	
Cc1cc2nc(-c3cc(Cl)cc(I)c3)[nH]c2cc1F	587182925	QLWJMKRKDFUQAX-UHFFFAOYSA-N	386.595	4.935	0	1	GJAF	
C[C@@]1(c2c[nH]c3cnccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587346180	LLKPVRZTTXJHOY-GMAHTHKFSA-N	388.398	4.682	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccn1-c1ccc(Cl)cc1C)[C@@H](C2)C3=O	587419839	MQEPTYSYRZKFSU-AOMKIAJQSA-N	379.843	4.936	0	1	GJAF	
C[C@@]1(c2ccc(O)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587548993	YOXYYSGVOGYWLJ-NQIIRXRSSA-N	382.799	4.628	0	1	GJAF	
COc1ccc(Cl)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587695636	OHTUZVAWSUGJCW-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cc(F)c(F)cc32)N1	587734911	SNEAHVWZFKCYDA-NIVTXAMTSA-N	382.223	4.590	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccn2)(C2CCCC2)N1	587773729	RSRGWKNBOAWQTR-RNODOKPDSA-N	389.312	4.951	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(c2)CC(C)(C)O3)N1	587829338	BUERPFXJZVTJAC-JEOXALJRSA-N	390.296	4.925	0	1	GJAF	
COc1ccc(C)cc1[C@@]1(CCCC(=O)O)c2ccc(F)cc2C[C@H]2CCCN21	963102743	NHPSJDSHZIRMAR-NTKDMRAZSA-N	397.490	4.662	0	1	GJAF	
CCOc1c(Cl)cc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1Cl	1857544180	CSCGMTDVIBYMPG-UHFFFAOYSA-N	379.199	4.807	0	1	GJAF	
Cc1c(C(=O)Nc2ccc3ccccc3n2)nnn1-c1cccc2ccccc12	1857615690	ACCLOTNBSWHGGL-UHFFFAOYSA-N	379.423	4.529	0	1	GJAF	
O=C(Cc1c(-c2ccccc2)[nH]c2ccccc12)N(Cc1cccnc1)C1CC1	594577	AQFSLYDVQZALJV-UHFFFAOYSA-N	381.479	4.964	0	1	GJAF	
CCC[C@H]1[C@H](CCC)[C@@]2(OC(=O)C3=C2CCC=C3)[C@]12OC(=O)C1=C2CCC=C1	5663800	LSDFCPDLBLFHAT-UWXQAFAOSA-N	380.484	4.717	0	1	GJAF	in-man
CCCCNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1	9432984	KANMZCFGRJYHMJ-PMACEKPBSA-N	384.545	4.601	0	1	GJAF	
Cc1cccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)c1	14978310	NKYYBYXPJLRLBB-UHFFFAOYSA-N	390.508	4.664	0	1	GJAF	
COC(=O)[C@H](c1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nc2ccccc12	26819636	JHTFPOOWJFSFAY-XMMPIXPASA-N	397.430	4.935	0	1	GJAF	
CCOC(=O)c1c(N)oc2c1c(Sc1ccc(F)cc1)c(O)c1ncccc12	66080116	KAZOOSRDCUCABD-UHFFFAOYSA-N	398.415	4.736	0	1	GJAF	
FC(F)(F)c1ccc2nc(-c3cnn4cccc(Br)c34)[nH]c2c1	587007487	ZHIDYIWUARBJSZ-UHFFFAOYSA-N	381.155	4.659	0	1	GJAF	
FC(F)(F)c1ccc2ncc(-c3nc4cc5c(cc4[nH]3)OCCCO5)cc2c1	587113746	YVPZAUNZEMHMLW-UHFFFAOYSA-N	385.345	4.958	0	1	GJAF	
CC[C@H](C)n1ncc(I)c1-c1nc2cc(C)c(C)cc2[nH]1	587181063	MMHODYBKIJFDBZ-NSHDSACASA-N	394.260	4.619	0	1	GJAF	
CC(C)(C)C(=O)Nc1ccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cn1	587247513	NKYSHSQMNUGZJV-UHFFFAOYSA-N	398.466	4.841	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3cnccc32)[C@H]1c1ccc(F)cc1	587344462	GTVDPRFZYLLRMD-GMAHTHKFSA-N	375.399	4.517	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(Br)cc3cc[nH]c13)O2	587370260	DCRNISIIHXVROS-LJQANCHMSA-N	385.261	4.702	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccc(Cl)cc4)nc1)[C@@H](C2)C3=O	587419415	DWTCLXYAJPITJN-JTSKRJEESA-N	377.827	4.899	0	1	GJAF	
CC(C)Oc1cc2nc(CCOCc3ccccc3)[nH]c2cc1Br	587565593	FNUBERKJCYOXBH-UHFFFAOYSA-N	389.293	4.872	0	1	GJAF	
CC(=O)CC/C=C\CC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587601004	DSPMCUGGSVNFKY-UYJAGTHASA-N	380.440	4.818	0	1	GJAF	
CC(C)(C)c1cnc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1	587616057	YTKNNKNXXISLHP-APWZRJJASA-N	381.453	4.849	0	1	GJAF	
CCOc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C(=O)C(F)(F)F)cc1	587637508	AUIWTLYJXWRBKI-UHFFFAOYSA-N	377.318	4.677	0	1	GJAF	
O=C(c1cccc(Cl)c1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587653053	BUBGYBZPZLKFDP-UHFFFAOYSA-N	396.780	4.684	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(F)cc2N(C)C)N1	587726936	MQPRUXZQQVWATJ-NSPYISDASA-N	395.291	4.591	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3cccc(F)c3n2)N1	587738360	NNKUTZBYYQGVAH-APBUJDDRSA-N	389.243	4.899	0	1	GJAF	
CC(C)[C@@]1(c2ccccc2N)N[C@@H](C)Cc2ccc(F)c(Br)c21	587746542	GRJRKPHRNNUQBD-BUXKBTBVSA-N	377.301	4.604	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2C2(CC(OCc3ccccc3)C2)N1	587812089	PICQUDJTHCHRTH-CZTOGXCSSA-N	390.296	4.697	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]([C@@H](C)O)(C2(C)CCCCC2)N1	587825230	GNIIQFTVDXLFDZ-VPZZIHKRSA-N	384.333	4.669	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=S)N[C@@H]1CCC[C@@H](C)[C@@H]1C	587872593	OXMASIVHMLSQEB-JKIFEVAISA-N	375.513	4.635	0	1	GJAF	
COc1ccc2c(c1)C[C@@H](c1nc3cc(Br)c(F)cc3[nH]1)CC2	587938002	PNMDFNRFIGAGGA-NSHDSACASA-N	375.241	4.746	0	1	GJAF	
CSc1nc(NCc2ccc(-c3ccccn3)cc2)c2n[nH]c(C(C)C)c2n1	653720592	WNAJERRQHPZRPG-UHFFFAOYSA-N	390.516	4.872	0	1	GJAF	
COc1ccc2c(c1)[C@](c1c(F)cccc1OC)(C(F)(F)F)N(C(C)C)CC2	962088324	GMZIXURGDSFNDJ-FQEVSTJZSA-N	397.412	4.915	0	1	GJAF	
Fc1ccccc1-n1cc([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cn1	962723195	YNTNCKQEUIVMGT-ZHRRBRCNSA-N	397.494	4.604	0	1	GJAF	
COc1cc([C@H]2c3ccsc3CCN2Cc2cccnc2)c(Cl)cc1O	963014500	TVRLSUGYXIIKCE-HXUWFJFHSA-N	386.904	4.658	0	1	GJAF	
COc1ccc(-n2nc([C@@H]3NCCc4c3sc(C)c4C)c3ccccc32)cc1	963015520	BLZBTNJHCHAYBU-QFIPXVFZSA-N	389.524	4.948	0	1	GJAF	
Fc1ccc2sc3c(c2c1)CCN(Cc1cnccc1Br)C3	1772641892	GHLCZTOYGUSTFO-UHFFFAOYSA-N	377.282	4.756	0	1	GJAF	
CCC[C@@H](CC(=O)CC(=O)CCc1ccc(O)c(OC)c1)c1cccc(O)c1	2356382517	DCSQXKRCOFCMJX-KRWDZBQOSA-N	384.472	4.541	0	1	GJAF	
Cc1coc2c1[C@H](OC(=O)C=Cc1ccccc1)[C@]1(C)[C@H](C)CCC(=O)[C@H]1[C@H]2O	2356733805	YDWVADWQXORGQY-CRFIRMQYSA-N	394.467	4.554	0	1	GJAF	
CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(Oc2ccc(C)cc2)c1	13558164	MNRANRDCKDZOBW-GHRIWEEISA-N	380.444	4.504	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H]1CC(C(C)C)=CC[C@@]1(C)O2	15210068	UKSGQAYAOWHWML-IQMFZBJNSA-N	386.488	4.825	0	1	GJAF	biogenic
O=C(Cc1cccc(OCc2ccc3ccccc3n2)c1)NOCc1ccccc1	26491147	PIKZCEAHIIYSPU-UHFFFAOYSA-N	398.462	4.604	0	1	GJAF	
Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(F)c(Cl)cc32)cn1	29548965	GHWRYTXWRJFGJW-UHFFFAOYSA-N	398.825	4.964	0	1	GJAF	
O=S(=O)(Nc1nc2ccc(Cl)cc2o1)c1cc(Cl)ccc1Cl	36241883	IAPUYUZNMXACMB-UHFFFAOYSA-N	377.636	4.589	0	1	GJAF	
O=C(O)c1ccc(-c2cnc([C@H](O)CCCCCCc3ccccc3)o2)nc1	40810617	WEVAVNZTBMYBJH-LJQANCHMSA-N	380.444	4.661	0	1	GJAF	
COc1ccccc1NC(=S)N[C@@H]1CC(C)(C)Oc2ccc(Cl)cc21	40877321	SGDGVSHWVMPOAA-OAHLLOKOSA-N	376.909	4.937	0	1	GJAF	
CCCN(CCC)c1cc(N(C)c2ccc(OC)cc2Cl)nc2nccn12	72119701	KKSDIZNEILOMDJ-UHFFFAOYSA-N	387.915	4.786	0	1	GJAF	
C[C@]1(CCOC(=O)c2ccccc2)Cc2ccccc2CN1C(=O)c1ccccc1	72184032	QYDWBHLVXVIYIM-SANMLTNESA-N	399.490	4.891	0	1	GJAF	
Cc1cc2nc(n1)Nc1cccc(c1)CN(C)C/C=C/CCOc1cccc-2c1	73198079	KEQKYXVIVJFQSZ-ONEGZZNKSA-N	386.499	4.966	0	1	GJAF	
CCC[C@@H](Nc1cncc(-c2ccc(NC(=O)NCC)cc2)n1)c1cccnc1	137543737	ALVKKDALEOMKJW-LJQANCHMSA-N	390.491	4.633	0	1	GJAF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(F)c(C(=O)O)cc3[nH]2)cc1	586878826	JZSTZHAGXBQNNB-UHFFFAOYSA-N	390.370	4.741	0	1	GJAF	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ccc(C(C)(C)C)cc2[nH]1	586972004	CVRNYDJAQPRDGK-FQEVSTJZSA-N	381.545	4.971	0	1	GJAF	
Oc1nncc2nc(-c3oc4ccccc4c3CSc3cccs3)[nH]c12	587010623	FLHNPCZVLSPFPO-UHFFFAOYSA-N	380.454	4.826	0	1	GJAF	
COc1c(F)ccc(F)c1-c1nc2cc(Br)c(F)c(F)c2[nH]1	587132362	COCKKBDVBCKCTG-UHFFFAOYSA-N	375.119	4.557	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn(Cc3ccc(Cl)cc3)c1C)O2	587378038	MBVXCXFAUJCXIA-HXUWFJFHSA-N	395.890	4.799	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](C[C@H](NC(=O)OC(C)(C)C)c1ccccc1)O2	587388359	BCUVDZZCJCXMSD-APWZRJJASA-N	396.487	4.567	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1-c1cccc(OC)c1)CC2=O	587470816	MCWPYPUPBMHTRO-QFIPXVFZSA-N	377.440	4.851	0	1	GJAF	
CC(C)(C)OC(=O)NC1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3	587511665	MUMZPVPOLZCAFM-UHFFFAOYSA-N	385.504	4.737	0	1	GJAF	
CCOP(=O)(C[C@]1(CC)CC(=O)c2ccc3c(c2O1)CCCC3)OCC	587530827	HSUKKVFPVPYALJ-FQEVSTJZSA-N	380.421	4.946	0	1	GJAF	
C[C@]1(C(=O)c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587548781	QOYLKALCXIZKDJ-AVRDEDQJSA-N	394.810	4.649	0	1	GJAF	
COCCC1([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CCCCC1	587597781	RULOANQSRPUUQY-UGKGYDQZSA-N	382.456	4.709	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCSc1ccccc12	587616740	GJWDRMBNOGBNEJ-DENIHFKCSA-N	376.433	4.745	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccoc2Br)N1	587686590	WSONKAUKWBKQIF-FUXBKTLASA-N	389.062	4.567	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C)c3ccc(F)cc23)N1	587735326	TWJKSDOIRFFHRD-OVWNDWIMSA-N	391.259	4.843	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H](N=O)[C@@H]1CC[C@@]2(C)C1(C)C	587741723	OTRWREJVJNVEKF-AJIVVGLMSA-N	395.316	4.909	0	1	GJAF	
O=C([C@H]1Cc2ccccc2[C@]2(CCCc3sc(Cl)cc32)N1)C(F)(F)F	962770946	UEFJXSCQOABMJF-DYVFJYSZSA-N	385.838	4.627	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CC)(c2cc3ccc(O)cc3oc2=O)N1	962950599	RWDQFMAUNTWPSV-OWJWWREXSA-N	388.467	4.558	0	1	GJAF	
CCOC(=O)CCc1ccc(-c2cc(C)cc(Nc3nccc(C)n3)c2)cc1	1772571495	RRCAHODCYFEOLC-UHFFFAOYSA-N	375.472	5.000	0	1	GJAF	
Cc1cccc([C@H]2CCCN2CCCn2nnc(-c3ccc(Cl)cc3)n2)c1	1857558050	XCGHUFZQKRGUDN-HXUWFJFHSA-N	381.911	4.529	0	1	GJAF	
S=C(SCc1nc2ccccc2s1)N1CCN(Cc2ccccc2)CC1	1911576197	YAXFAQRHDWWWJE-UHFFFAOYSA-N	399.610	4.632	0	1	GJAF	
CC(C)CCC[C@H](CO)CCC[C@@H](C)CCC[C@H](C)COS(=O)(=O)O	2356875915	ZTZHRMUWSWUAHB-FHWLQOOXSA-N	380.591	4.853	0	1	GJAF	
CCn1cc(CN2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cn1	12297666	ZKWMVQGOWBUZOS-OAQYLSRUSA-N	391.490	4.804	0	3	GJAF	
O=C1CN(C(=O)C2CCCC2)[C@@H](c2ccc(F)cc2)c2cc(Cl)ccc2N1	2456348	FKHODDRMGOTBSV-FQEVSTJZSA-N	386.854	4.539	0	1	GJAF	
OCCCCNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1	13528386	PTCKYFYUZMMXRO-UHFFFAOYSA-N	376.435	4.615	0	1	GJAF	
Nc1nn(Cc2ccccc2)c2nnc(-c3ccccc3)c(-c3ccccc3)c12	13674802	RSXBXHUMUOJHGZ-UHFFFAOYSA-N	377.451	4.791	0	1	GJAF	
CCCCC[C@H](OC(C)=O)C1=C[C@H]2c3c(ccc(O)c3C=O)C[C@H]2C(C)(C)O1	14857013	GBTNSHISCVHNAH-POAQFYNOSA-N	386.488	4.665	0	1	GJAF	biogenic
COC(=O)c1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1	14975879	JAIPFCNJVNJMDU-UHFFFAOYSA-N	397.515	4.719	0	1	GJAF	
Cc1ccc([C@]2(Cn3ccnc3)OC[C@@H](c3ccc(Br)cc3)O2)cc1	28768920	ULQNPVHCFHITRN-VQTJNVASSA-N	399.288	4.595	0	1	GJAF	
COc1ccc2nc(NC[C@@H]3CCCN(Cc4ccsc4)C3)cc(C)c2c1	28950873	DGKZDHGSOGHHHU-KRWDZBQOSA-N	381.545	4.937	0	1	GJAF	
CCO[P@]1(=O)OC(c2ccccc2)=C(Br)c2ccc(OC)cc21	49049551	XISJCURRTZSDSU-QHCPKHFHSA-N	395.189	4.801	0	1	GJAF	
COc1cc(C(=O)O[C@@H]2C/C=C(\C)CCCC(C)(C)[C@@H](O)/C=C\2C)ccc1O	49114819	VCQQSPUHIVJOLT-JSRQHHBLSA-N	388.504	4.780	0	1	GJAF	
C[C@@H](CNC(=O)c1cccc2cc[nH]c12)c1cccc(C(=O)c2ccccc2)c1	53314911	JAGRVCWIGSNHBP-KRWDZBQOSA-N	382.463	4.932	0	1	GJAF	
O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1)c1ccncc1F	117415863	MPBVNNVYYBZUBT-UHFFFAOYSA-N	390.340	4.555	0	1	GJAF	
C[C@H](NC1CC1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1	223013837	TWWNTTIVGVZCAU-HNNXBMFYSA-N	378.545	4.715	0	1	GJAF	
O=C1CCC[C@H](c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)CC1	586884198	LJEZPRNEBMTDAU-QMMMGPOBSA-N	391.187	4.841	0	1	GJAF	
Cc1ccc(-c2nnc(SCc3nc4ccc5c(c4[nH]3)CCCC5)n2C)cc1	586965709	PLKLPEJFXUSFNE-UHFFFAOYSA-N	389.528	4.838	0	1	GJAF	
CC(C)COc1cc2nc([C@H](C)n3cc(Cl)cn3)[nH]c2cc1Br	587079972	QABPCCYBHFOJOS-JTQLQIEISA-N	397.704	4.819	0	1	GJAF	
CCOC(=O)[C@@H]1Cc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)C=C1C	587097929	PJZANESWXROVOH-GOSISDBHSA-N	383.447	4.893	0	1	GJAF	
COC(=O)c1ccc2nc([C@H](C)Cc3cccc(C(F)(F)F)c3)[nH]c2c1OC	587114651	WKIOVSSKBDWQQB-LLVKDONJSA-N	392.377	4.723	0	1	GJAF	
OCc1ccc(F)c(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1	587140013	DMCMQELWBSOBQL-UHFFFAOYSA-N	389.146	4.643	0	1	GJAF	
COc1ccc(C)cc1NCCCc1nc2ccc(Br)c(F)c2[nH]1	587228917	JSLSQQIRJOUIFU-UHFFFAOYSA-N	392.272	4.826	0	1	GJAF	
CC[C@@]1(c2cc(Br)ccc2F)CC(=O)c2cc(C)cc(N)c2O1	587383091	XHDMFUFSTCHITE-SFHVURJKSA-N	378.241	4.750	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(C)n(Cc4ccccc4F)c1C)[C@@H](C2)C3=O	587427301	SDPODSXKTOBZTB-YADARESESA-N	391.442	4.790	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cc(F)cc(F)c1)[C@@H](C2)C3=O	587429914	XMYRSMMRLRPBFG-WMZHIEFXSA-N	378.374	4.665	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cccc(OC(=O)N(C)CC)c1)CC2=O	587471071	YNMGGJXJKLJRFQ-QHCPKHFHSA-N	397.471	4.676	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccnc(Cl)c1Cl	587551087	CUPCXCQSBVLDHR-RDTXWAMCSA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(-c2ncccn2)c1	587586205	JHBUNUFEOLKHNX-NFBKMPQASA-N	396.402	4.552	0	1	GJAF	
C[C@H](OC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1	587598992	CZXRNMNUJLLKBS-IWMITWMQSA-N	376.408	4.500	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CSCc1ccccc1	587613631	OIIYHYLWSTXUGP-UXHICEINSA-N	378.449	4.656	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Cl)cc2C(=O)O)N1	587693447	DHAOBKXKWVZDHM-BCTVWOGZSA-N	398.659	4.563	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)cc2)(C2CC2)N1	587728541	ATIGJVCHHGBUIZ-WYRIXSBYSA-N	378.260	4.915	0	1	GJAF	
COc1cccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1F	587731233	YJADWHDSUFDSAY-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1Cc1cccc(Br)c1	587869705	PIFKTSSXZCADGE-UHFFFAOYSA-N	375.241	4.899	0	1	GJAF	
CC(C)c1ccc(-c2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)cc1	587923928	SFOZARBTJGMCAD-UHFFFAOYSA-N	386.542	4.996	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1	587932155	UWCBDYOMOISNGF-MZNJEOGPSA-N	384.483	4.848	0	1	GJAF	
COC(=O)[C@]1(c2ccc(Cl)cc2)NCCc2cc(-c3ccccc3)ccc21	962670429	QPSLMMQRSXNDNJ-HSZRJFAPSA-N	377.871	4.569	0	1	GJAF	
Cc1ccccc1-n1cc([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cn1	962700677	KBSAUDUFZJMJKJ-MBSDFSHPSA-N	393.531	4.773	0	1	GJAF	
Cn1cc(-c2ccc([C@H]3c4ccsc4CCN3Cc3ccco3)s2)cn1	962716680	ZYSRZZUUZGKEHS-HXUWFJFHSA-N	381.526	4.951	0	1	GJAF	
COC(=O)CCCCC[C@H](C=CCCCCCCCOC(C)=O)OC(C)=O	2356668232	IHSQDIIMVYAHGK-FQEVSTJZSA-N	384.513	4.502	0	1	GJAF	
Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(C)c2C)o1	201462013	NMWIUOYIIQQCLR-UHFFFAOYSA-N	397.496	4.572	0	3	GJAF	
O[C@@H]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C1	5162705	VPEWGOQNZXKRFF-OAHLLOKOSA-N	394.462	4.765	0	1	GJAF	
COc1cc2c(cc1OC)[C@H]1C(=O)c3ccc4oc(C(C)C)cc4c3O[C@@H]1CO2	9186887	DJDRQIXLFYUYAA-NHCUHLMSSA-N	394.423	4.693	0	1	GJAF	biogenic
c1ccc(-c2nnc3c4c(c(OCc5nccs5)nn23)C2CCC4CC2)cc1	13610432	OPBKSBGSKKJQAR-UHFFFAOYSA-N	389.484	4.582	0	1	GJAF	
CCC(=O)OCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2	15165018	KBCINXKGMHTLEL-KEIZBESESA-N	392.536	4.885	0	1	GJAF	
Cc1ccc2c(CC(=O)Nc3nc4ccc(Cl)cc4s3)cc(=O)oc2c1	71334097	HLRAXBDRQBRVBC-UHFFFAOYSA-N	384.844	4.546	0	1	GJAF	
Cc1cccc(-c2nc(NCC3CC3)ncc2C(=O)N[C@H]2CCCC[C@H]2C)c1	82145151	WRAOFXHUFIADIN-UZLBHIALSA-N	378.520	4.582	0	1	GJAF	
CCC(CC)c1nc2c(NCc3ccc(Cl)cc3)ncnc2n1CCOC	82185253	NVRQGJKHPYKWQW-UHFFFAOYSA-N	387.915	4.642	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](CCc2c(Cl)cc(Cl)cc2COc2ccccc2)O1	95542503	XPZIXVLKBLQPGX-NVXWUHKLSA-N	395.282	4.572	0	1	GJAF	
COC(=O)C1=CN(Cc2ccccc2)C=C[C@@H]1c1cccc(Br)c1	95583077	LZPGPXQNSNWUAG-GOSISDBHSA-N	384.273	4.619	0	1	GJAF	
O=C(N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1)Oc1ccccc1	103283901	GUALSDMCGOLFSS-IQGASKDCSA-N	378.516	4.782	0	1	GJAF	
O=C(O)c1cccc(/C=C/c2cc(Br)c(O)c(Br)c2)c1	139435434	ROXNMAZVWKCQEX-SNAWJCMRSA-N	398.050	4.786	0	1	GJAF	
O=C(O)CCC/C=C/c1c(CCCCCC(=O)O)c(O)c2ccccc2c1O	169716745	KGDLPFXLZJRMKG-YCRREMRBSA-N	386.444	4.707	0	1	GJAF	
CCc1oc2ccccc2c1-c1nc2cc(Br)cc(C(=O)O)c2[nH]1	586904025	PPURPEXYGGBXCV-UHFFFAOYSA-N	385.217	4.999	0	1	GJAF	
Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc(C)cc4[nH]3)c2)cc1	586930876	JIBCEHTWRYIHGT-UHFFFAOYSA-N	391.496	4.672	0	1	GJAF	
COc1ccc(Cc2c(C)nc3ccc(O)c4c3c2-c2ccccc2C4=O)cc1O	586993522	XLEKBIGVKXGFNL-UHFFFAOYSA-N	397.430	4.765	0	1	GJAF	
Oc1ncnc2[nH]c(-c3oc4ccccc4c3CSc3cccs3)nc12	587012473	YGPGUBMOEGTTGP-UHFFFAOYSA-N	380.454	4.826	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CC(=O)Nc1ccc(Cl)cc1Cl)O2	587372620	ABOUTHIMPVLSOX-IBGZPJMESA-N	393.270	4.637	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1-c1ccccc1OC)CC2=O	587469391	DHMCXLKRFHUJFT-QFIPXVFZSA-N	377.440	4.851	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(Cc1ccccc1F)C1CC1	587568454	LXNZJDUVUBLVSN-ZJSXRUAMSA-N	390.410	4.884	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1ccncc1	587584909	BXHKGXKWZBCENX-DHLKQENFSA-N	395.414	4.693	0	1	GJAF	
COc1ccc(Cl)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587694842	IILUEPQTUYBORE-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3cc(F)ccc23)N1	587733865	OXSBSFQHAFZBAV-LZVRBXCZSA-N	377.232	4.832	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3cccc(-c4ccc(OC)c(O)c4)c3)[nH]c2c1	587785598	CTWLINRIDYZYHL-UHFFFAOYSA-N	388.423	4.788	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cc1csc(C)n1	587860739	AJEPJKJTPXXRTI-UHFFFAOYSA-N	396.299	4.903	0	1	GJAF	
CO[C@@H](C)COC1CCC(c2nc3ccc(Br)c(F)c3[nH]2)CC1	587952193	MOVBNFSQDKYCHM-UNXYVOJBSA-N	385.277	4.542	0	1	GJAF	
Cc1cc2c(cc1F)[C@@](c1ccccc1)(c1ccc(CN3CC=CC3)cc1)NCC2	962147374	PBDGHPCFISBFBC-HHHXNRCGSA-N	398.525	4.944	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(CC(=O)Nc2ccc(Cl)cc2)N1	962945750	KJUGSUGBGMHRNP-IVZQSRNASA-N	381.907	4.990	0	1	GJAF	
CCOC(=O)CC[C@]1(c2ccc(F)c(C)c2)c2ccc(F)cc2C[C@H]2CCCN21	963113740	ZROXUWSAFBCFLY-YKSBVNFPSA-N	399.481	4.881	0	1	GJAF	
Cc1cnc(NC(=O)CCCOc2ccc(Cl)c(C(F)(F)F)c2)s1	1857563468	VUTNOZRLPFCRAA-UHFFFAOYSA-N	378.803	4.921	0	1	GJAF	
COC(=O)C[C@]1(C)CC[C@]2(O1)C(C)=CC[C@@H]1[C@](C)(COC(C)=O)CCC[C@]12C	2356677924	ZHMLBQAWLNATOT-ZSLQJQOZSA-N	392.536	4.583	0	1	GJAF	
CC(C)=CC=C[C@@](C)(O)CCOc1ccc(CCNC(=O)c2ccccc2)cc1	2356727259	LDJGFVIFCPBTNK-RUZDIDTESA-N	393.527	4.701	0	1	GJAF	
COc1ccc([C@@H](CC(=O)c2ccccc2)C(=O)c2ccc3c(c2)OCO3)cc1	1636182	VMTBBWQKJFXMKH-HXUWFJFHSA-N	388.419	4.663	0	1	GJAF	
COc1ccc(-c2cc([C@H](O)[C@H]3CCCCN3)c3cc(C)cc(C)c3n2)cc1	27523666	XDZNNUSPNIMQNU-QPPBQGQZSA-N	376.500	4.703	0	1	GJAF	
COC(=O)N(COC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1)c1ccccc1	28903646	QOVDQVAHRBQQFF-INIZCTEOSA-N	393.439	4.726	0	1	GJAF	
O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(F)cc1	29558275	MBAORQXUHJBLIE-UHFFFAOYSA-N	385.402	4.674	0	1	GJAF	
COc1ccc2c(c1)c(CC(=O)O)c(C)n2-c1ccnc2cc(Cl)ccc12	36126999	VJXYIASUBZUHMU-UHFFFAOYSA-N	380.831	4.776	0	1	GJAF	
Fc1ccc([C@@H]2NCCO[C@]23CC[C@H](c2cccc(C(F)(F)F)c2)CO3)cc1	36323598	XPLBDFVPBOIMJN-VDGAXYAQSA-N	395.396	4.796	0	1	GJAF	
Cc1cc(C(=O)[C@@H]2c3ccccc3-c3ccccc3N2C(=O)c2ccco2)n(C)n1	40974549	WTZHEOSRJOMHKC-QFIPXVFZSA-N	397.434	4.573	0	1	GJAF	
CC1(C)CC2=Nc3nn(-c4ccccc4)c(O)c3[C@@H](c3cccnc3)C2=C(O)C1	103882434	FHSVZPXAMOSEIV-SFHVURJKSA-N	386.455	4.823	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCC(=O)N1Cc1cccc(N2CCCCC2)c1	167310126	IFZMTWHWSLASIE-HXUWFJFHSA-N	394.515	4.558	0	1	GJAF	
C[C@H](c1ccccc1)[C@H](O)/C=C\[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O	261177492	VGRCPALIWBYEPM-NBDJGHLTSA-N	384.516	4.702	0	1	GJAF	in-vitro
C[C@@]12Cc3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C=C1CCCC2=O	586991694	VQXUCHAVNXBYJU-RUZDIDTESA-N	381.431	4.851	0	1	GJAF	
COc1ccc2c(c1)-c1nc3ccc(O)c4c3c(c1CCO2)-c1ccccc1C4=O	586992243	SIGIVMINZQJLNR-UHFFFAOYSA-N	395.414	4.762	0	1	GJAF	
Fc1c(Cl)cc2nc(CCNc3ccc(Br)cc3)[nH]c2c1F	586994907	DWRUOUJMOPOBJJ-UHFFFAOYSA-N	386.627	4.912	0	1	GJAF	
FC(F)(F)Oc1cc(Br)c2[nH]c([C@H]3C[C@@H]3C(F)(F)F)nc2c1	587093771	TYSXIVQSNCZSDS-WDSKDSINSA-N	389.093	4.890	0	1	GJAF	
FC(F)(F)Oc1ccc2c(-c3nc4c(Br)cccc4[nH]3)n[nH]c2c1	587121446	DUAQTIAQGPIJJS-UHFFFAOYSA-N	397.154	4.767	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4ccc([C@H](N)N=O)cc4[nH]3)c(F)c2)c(F)c1	587149726	AHLIHWWLSGMKAM-HXUWFJFHSA-N	394.381	4.907	0	1	GJAF	
COc1cc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)nn1-c1ccccc1F	587155398	FVRIUYMOAXDTHF-UHFFFAOYSA-N	394.303	4.721	0	1	GJAF	
COC(=O)c1cc2nc(/C(=C/c3ccc(F)cc3)c3cccs3)[nH]c2cn1	587162495	BUKZJOVUIYLFJY-NTEUORMPSA-N	379.416	4.534	0	1	GJAF	
N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2cc(Cl)c(F)cc2[nH]1	587258255	CXFQRPZTPHPKOG-KRWDZBQOSA-N	396.853	4.927	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(Cl)c1OC)CC2=O	587460584	NOZVMHWSHKSBDQ-QGZVFWFLSA-N	376.836	4.722	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccc(Cl)cc1)CC2=O	587461412	KEUXCQWURZCFSC-OAQYLSRUSA-N	388.847	4.724	0	1	GJAF	
Cc1cnc(NC(=O)C(C)(C)C)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587513136	QCIBZPJBZKAUMR-FQEVSTJZSA-N	392.499	4.960	0	1	GJAF	
C[C@@]1(c2cc(N3CCCC3)ccc2N)CC(=O)c2ccc3c(c2O1)CCCC3	587515614	VZQLAOPPBPWNFN-DEOSSOPVSA-N	376.500	4.628	0	1	GJAF	
O=C1C[C@@H](C2CCN(Cc3cccs3)CC2)Oc2c1ccc1c2CCCC1	587531024	IKTBDPYJVPVHGL-QFIPXVFZSA-N	381.541	4.873	0	1	GJAF	
CC(C)CS(=O)(=O)c1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587532853	PYYKSOQSDSGJLT-QFIPXVFZSA-N	398.524	4.702	0	1	GJAF	
COC[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587547198	LCPLLJBHGUHINP-KNQAVFIVSA-N	396.826	4.549	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCNc1cc(Cl)ccc12	587551697	IQAVKJGTIMCXMN-DENIHFKCSA-N	393.826	4.718	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCSc1c(F)cccc12	587573553	ZNSRNVNCZIWQBL-PGRDOPGGSA-N	394.423	4.884	0	1	GJAF	
CCC1(CC)[C@H](OC)[C@H](C)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587599273	DQHHKPQSAWOEII-KLVURYBESA-N	382.456	4.564	0	1	GJAF	
CC(C)CO[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1(C)C	587599788	HLNRUNCYRWICKP-MSYCTHLASA-N	382.456	4.564	0	1	GJAF	
O=C(CCCc1ccccc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587659008	XBDAENWJJYVCFR-UHFFFAOYSA-N	386.426	4.866	0	1	GJAF	
CC1CCN(CC(C)(C)[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1	587769309	OIOZCEJTYLZCHF-KUHUBIRLSA-N	397.376	4.922	0	1	GJAF	
COc1cccc(C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587808974	PDHXLXDPFFUVQI-BLVKFPJESA-N	378.285	4.589	0	1	GJAF	
COc1ccc2oc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2c1	587835624	WSIBSGAHGOLGAH-OVWNDWIMSA-N	390.252	4.967	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cncc2ccccc12	587862183	GVKPEZHBYRGRLB-UHFFFAOYSA-N	397.356	4.814	0	1	GJAF	
COc1ccc(CCCc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1OC	587927033	QYPXCOZSNTVYLV-UHFFFAOYSA-N	382.357	4.913	0	1	GJAF	
COc1ccc(/C=C/Cc2nc3cc(Br)cc(F)c3[nH]2)c(OC)c1	587930786	VPIIOQBZWMXTBI-ONEGZZNKSA-N	391.240	4.738	0	1	GJAF	
Fc1c(Br)ccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c12	587949962	GORQQVKXNFYDTL-UHFFFAOYSA-N	379.273	4.950	0	1	GJAF	
COc1cc([C@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)ccn1	653670280	KILVVGHEWRHTMH-LBPRGKRZSA-N	377.473	4.638	0	1	GJAF	
Cc1nc(-c2ccccn2)sc1[C@@]1(C)c2ccc(F)cc2C[C@@H]2CCCN21	963098706	GXFILXHMMUFDRH-HTAPYJJXSA-N	379.504	4.937	0	1	GJAF	
CCONC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1	1772573293	UJQGDUJCNWBPCP-ACCUITESSA-N	399.454	4.553	0	1	GJAF	
COc1ccc(CC[C@H](O)/C=C\CCc2ccc(O)cc2)cc1Br	1857656576	ZATOMDCDJYWPHK-MAVJXHJTSA-N	391.305	4.646	0	1	GJAF	
CC(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=CC=CC(C)=CC=CC=C(C)CO	2356342188	LQTCGUQYHYMJBJ-MWVNLWKXSA-N	384.560	4.943	0	1	GJAF	
CCO[C@]1(C)C[C@@]23C[C@H]1C=C[C@@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3OC(C)=O	2356427634	ICLBGSATRUDVEM-GHLDWZHFSA-N	390.564	4.504	0	1	GJAF	
CC(=O)c1c(O)c(CC=C(C)C)c2c(c1O)C[C@H]([C@](C)(O)CCC=C(C)C)O2	2356430766	QAPHTUIJTLLALQ-WZONZLPQSA-N	388.504	4.610	0	1	GJAF	
CC(C)c1ccc(NC(=O)[C@@H]2Cc3c(-c4cccc(F)c4)ccnc3O2)cc1	61926003	FQLRDUUBXOIMKY-NRFANRHFSA-N	376.431	4.953	0	3	GJAF	
CC(C)(C)NC(=S)N1CC[C@H]2C[C@H]1c1cc(-c3ccc4c(c3)OCO4)ccc12	103062755	ORHSAEVJRNXYHC-LPHOPBHVSA-N	394.540	4.989	0	3	GJAF	
CCCCNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1	9432982	KANMZCFGRJYHMJ-VQTJNVASSA-N	384.545	4.601	0	1	GJAF	
COc1cc2c(cc1-c1coc3c(CC=C(C)C)c(OC)ccc3c1=O)OCO2	14762982	QTRSNYUBJBYEHI-UHFFFAOYSA-N	394.423	4.715	0	1	GJAF	biogenic
COC(=O)/C(=C/[C@H](C[C@@H](C)[C@H]1C=C[C@](C)(O)CC1)OC(C)=O)CCC=C(C)C	17188328	ZVQOOCHCSLVPBM-MQQFXVMVSA-N	392.536	4.507	0	1	GJAF	
Cc1ccc(CN2CC[C@H](NC(=O)c3cccc(-c4cccs4)c3)C2)cc1	28563615	UPEHPUZOPHDONV-NRFANRHFSA-N	376.525	4.728	0	1	GJAF	
COP(=O)(OC)O[C@H](c1ccc(Cl)cc1Cl)P(=O)(OC)OC	29226692	VDGJDXSKNUABDV-NSHDSACASA-N	393.096	4.895	0	1	GJAF	
O=C(O)c1c(O)c(-c2ccc(Cl)cc2)nc2ccc(Br)cc12	34305769	QBBWBKLCVRPOEI-UHFFFAOYSA-N	378.609	4.722	0	1	GJAF	
CCC(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1	100636709	LXLSCHLPGWQQAR-KDURUIRLSA-N	383.536	4.516	0	1	GJAF	
CCCCn1c(=O)c2c(c3cc(C(=O)N(CC)C4CC4)ccc31)CCCCC2	169328906	KZJQVDLALHYBLZ-UHFFFAOYSA-N	380.532	4.695	0	1	GJAF	
COC(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@@H]1[C@]2(C)CCC[C@@]1(C)COC(C)=O	238735070	ZHMLBQAWLNATOT-VPSDZCSPSA-N	392.536	4.583	0	1	GJAF	
COc1ccc2c(=O)c(OCC=C(C)C)c(-c3ccc(OC)c(OC)c3)oc2c1	299831684	KGGSHPHZXATMIK-UHFFFAOYSA-N	396.439	4.831	0	1	GJAF	
O=C(O)C[C@@H](CC(=O)Nc1ccc(Oc2ccc(O)cc2)cc1)c1ccccc1	473155259	QWXTYMIVMLLIJP-QGZVFWFLSA-N	391.423	4.772	0	1	GJAF	
O=C1c2ccoc2CC[C@@H]1Cc1nc2cc(Cl)cc(Br)c2[nH]1	586906333	BNUOMPJBSUYUJL-MRVPVSSYSA-N	379.641	4.560	0	1	GJAF	
COc1cc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2cc1Cl	587006000	DKQCGRONXVTBSG-UHFFFAOYSA-N	376.641	4.907	0	1	GJAF	
Nc1cc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)ccc1F	587139530	NKQVGBYXLAKPSZ-UHFFFAOYSA-N	390.134	4.612	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cncc(Cl)c4[nH]3)c(F)c2)c1	587147134	HZLGJXDWLXOPTO-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
C[C@@H](c1ccc(N(C)C)cc1)c1nc2cc(Br)c(F)c(F)c2[nH]1	587195809	NOZYZCKQGDHWFN-VIFPVBQESA-N	380.236	4.821	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3ccc(OC[C@@H]4CO4)cc3)nc3cccc1c23	587209936	XUXYNBNKEMGSRB-QGZVFWFLSA-N	379.415	4.891	0	1	GJAF	
Nc1c(-c2nc3cccc(I)c3[nH]2)ccc2ccccc12	587253868	RRSTUTIVQYJEMT-UHFFFAOYSA-N	385.208	4.570	0	1	GJAF	
CCCCCn1c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)nc2ccccc21	587433391	XBGHJLYGZBPXHK-OPAMFIHVSA-N	376.456	4.724	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCc3cc(NC(C)=O)ccc31)CC2=O	587467585	BDFJSNNDFOVRLZ-QHCPKHFHSA-N	379.456	4.500	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCCN(Cc3ccccc3)C1)CC2=O	587477408	XWGHJZGWYQUAMY-DEOSSOPVSA-N	379.500	4.735	0	1	GJAF	
O=C1C[C@@]2(CCCc3nn(-c4ccccc4)cc32)Oc2c1ccc1c2CCCC1	587517853	WHPJSARIECHHMX-RUZDIDTESA-N	384.479	4.948	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1C[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587518671	NAEPLSOXRQYBJZ-KCYKTTMJSA-N	397.515	4.689	0	1	GJAF	
C[C@]1(c2c[nH]c3cc(C(=O)O)ccc23)CC(=O)c2ccc3c(c2O1)CCCC3	587523821	ICCLDHXJGHTSDI-HSZRJFAPSA-N	375.424	4.626	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCC(F)F)cc1	587554109	HFMMYCGQEQNBKH-SIKLNZKXSA-N	398.361	4.739	0	1	GJAF	
C[C@@]1(c2cc(F)c(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587557906	PTZHXNZLIMOULY-UWJYYQICSA-N	386.325	4.687	0	1	GJAF	
COc1c(F)cccc1CC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587558130	QGRXUMMRTWKWML-ICSRJNTNSA-N	394.398	4.503	0	1	GJAF	
CCOc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OC	587597284	QNOXZADHYKSYBW-CVDCTZTESA-N	392.407	4.502	0	1	GJAF	
CSc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O	587613013	METBNZFVCUUFTB-GHTZIAJQSA-N	380.421	4.523	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3ccc(F)cc32)N1	587729937	IIVKLCRJNHPYRL-NSPYISDASA-N	378.260	4.841	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H](N=O)[C@@H]1CC[C@@]2(C)C1(C)C	587741732	OTRWREJVJNVEKF-SUVRKYDHSA-N	395.316	4.909	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(-c3ccccc3)on2)N1	587796878	RAJGLTVVQAPERM-NSPYISDASA-N	387.252	4.867	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4c(C(=O)O)cc(F)cc4[nH]3)cc2)cc1OC	587928772	KTBMUVMCSRKELR-UHFFFAOYSA-N	392.386	4.751	0	1	GJAF	
Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CO)cc2)cc1	653697861	XMDKHHYDZUATHI-UHFFFAOYSA-N	388.511	4.595	0	1	GJAF	
CC1(C)CC(=O)C(C[C@]2(C)NCCc3cccc(-c4ccccc4)c32)C(=O)C1	962665051	JNPYQPQORCDHHW-VWLOTQADSA-N	375.512	4.679	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@@H](CCOc3ccc(Cl)c(Cl)c3)c3cccc1c32	963017131	BLXMDUQDBUBIEP-SJCJKPOMSA-N	391.298	4.557	0	1	GJAF	
COc1cccc(Br)c1[C@H]1c2c(F)cccc2C[C@H]2CCCN21	963101788	FICMOOZIDRCTFX-BFUOFWGJSA-N	376.269	4.707	0	1	GJAF	
C[C@@]1(CC2CCOCC2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963831742	IGYUWWDEVGKRRP-VWLOTQADSA-N	390.527	4.925	0	1	GJAF	
CCCc1[nH]nc2c1[C@H](c1ccccc1OC)c1c(nc3c(c1N)CCCC3)O2	1772632875	ONQMLIIWROLLRZ-SFHVURJKSA-N	390.487	4.513	0	1	GJAF	
O=C1CN(Cc2ccoc2)[C@H](c2ccccc2)c2cc(Br)ccc2N1	1911571266	CKWPOZQBRSTISK-HXUWFJFHSA-N	397.272	4.586	0	1	GJAF	
Cn1cc(Cc2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cn2)c2ccccc21	61897769	RENHMKHSVHEKLN-UHFFFAOYSA-N	399.538	4.863	0	3	GJAF	
Cc1ccc(O)c(C2=C[C@@H](c3cccc(Br)c3)SC(N)=N2)c1	6522312	NCAQKHRHTGXMBM-INIZCTEOSA-N	375.291	4.607	0	1	GJAF	
CC1(C)CCC(C)(C)c2cc3c(cc21)NC(=O)CN=C3c1ccc(C(=O)O)cc1	27424350	FWDATWLKTMRBCQ-UHFFFAOYSA-N	390.483	4.523	0	1	GJAF	
O=c1cc(NCCCNCc2cc3c(Cl)cccc3s2)[nH]c2ccccc12	45193884	KQDXYHALVUSAQM-UHFFFAOYSA-N	397.931	4.988	0	1	GJAF	
CCN(CC)c1cc2ncc(=O)[nH]c2cc1Nc1nc(-c2ccccc2)cs1	72108691	JEAVBLKCVNERNB-UHFFFAOYSA-N	391.500	4.636	0	1	GJAF	
O[C@@](/C=C/c1ccc[nH]1)(c1ccccc1)[C@](O)(/C=C/c1ccc[nH]1)c1ccccc1	103171414	KLNLFRJLOOUDCN-FLNMDMNASA-N	396.490	4.845	0	1	GJAF	
COC(=O)c1ccc(Cn2cc(-c3ccc4oc5ccccc5c4c3)nn2)cc1	103237290	JFTSMOODAUJTOE-UHFFFAOYSA-N	383.407	4.679	0	1	GJAF	
COc1ccc([C@@H]2/C(=C(\O)OC(C)C)C(C)=Nc3nc4ccccc4n32)cc1	103630598	AXPPFVLKVPVMOT-YDJIHCHBSA-N	377.444	4.935	0	1	GJAF	
[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3cccc(F)c3)o2)[C@H](C)O)c(C)c1Cl	143536943	JKCQIRDYWFWNMU-APPDUMDISA-N	386.814	4.922	0	1	GJAF	
O=C(Nc1cc(F)ccc1F)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1	169721979	YMKXYCAJEYQQPL-BETUJISGSA-N	394.377	4.560	0	1	GJAF	
CC(C)(C)c1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2n1	587002900	PQUSQFWXTRTEMD-UHFFFAOYSA-N	398.308	4.610	0	1	GJAF	
Cc1cncc2[nH]c(-c3cc(Br)c(Br)n3C(C)C)nc12	587005118	NYNNNFRJNXKTLM-UHFFFAOYSA-N	398.102	4.841	0	1	GJAF	
O=C(Cc1ccsc1)N1[C@H](c2nc3cccc(F)c3[nH]2)C[C@@H]2CCCC[C@H]21	587024540	BHOIXVDIVYINFT-QGTPRVQTSA-N	383.492	4.838	0	1	GJAF	
COc1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1	587025641	HXHQPXIWNTYAEH-YSGRDPCXSA-N	395.528	4.708	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCCO5)c(F)c2)c(F)c1	587153189	WRWLOOLNWLJIJO-UHFFFAOYSA-N	394.377	4.955	0	1	GJAF	
Fc1cc(-c2nc3cc(Br)cc(Cl)c3[nH]2)cc(N2CCCC2)n1	587177447	JOBOSOGJSACDDS-UHFFFAOYSA-N	395.663	4.780	0	1	GJAF	
CN(C)/C=C\[C@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340527	VCVKZAMFMVHJOW-LWAADLKISA-N	383.463	4.750	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@](Cc2ccccn2)(C2CC2)[C@@H]1c1ccc(F)cc1	587341002	UZFAJGUTUZQQIV-VWNXMTODSA-N	389.426	4.677	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn(C)c1Oc1ccc(Cl)cc1)O2	587380235	RBZDQSYERALEOH-GOSISDBHSA-N	397.862	4.771	0	1	GJAF	
COc1cc(-c2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)ccc1C=O	587401842	ZABVMSYNYQFWCI-HSZRJFAPSA-N	387.435	4.772	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)CC1(C[C@@H]3CCC[C@H](C1)N3Cc1cccs1)O2	587411940	GIMKREHWHJWECQ-XVQYUUQNSA-N	382.529	4.560	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-n3ccnc3)c(Cl)c1)CC2=O	587462644	QBUZBKRJEKKADJ-FQEVSTJZSA-N	382.847	4.890	0	1	GJAF	
CN(C)/C=C/[C@]1(c2cccc3ncoc23)CC(=O)c2ccc3c(c2O1)CCCC3	587510382	GNYBBZRLJDOUMA-JHUUHBRDSA-N	388.467	4.643	0	1	GJAF	
CCCCc1nc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Cl)[nH]1	587551847	KNHIDKHBMYIGBF-OXQOHEQNSA-N	398.846	4.814	0	1	GJAF	
CC1(C)[C@H]2CC[C@]1(C)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@@H]2N=O	587574503	XBLLPPMISYPULN-YHPOSHFGSA-N	393.439	4.684	0	1	GJAF	
Cc1nc2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2o1	587588559	SYDXMNMRTYCWDO-AUSIDOKSSA-N	387.391	4.719	0	1	GJAF	
CCc1cc(OC)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587601220	ROIPUANGITXOJE-NZQKXSOJSA-N	376.408	4.666	0	1	GJAF	
CCOc1cccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587802225	QDTGBXAHVCUNIN-BLVKFPJESA-N	378.285	4.785	0	1	GJAF	
COc1cc(C2(c3nc4c(Br)cnc(Cl)c4[nH]3)CC2)ccc1C	587925058	JKQZXMZWQMBYFD-UHFFFAOYSA-N	392.684	4.771	0	1	GJAF	
O=C1C=C2C=C(c3ccc4c(c3)Cc3ccccc3-4)[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31	653698609	JYYURLBIBUVRHQ-GSLIJJQTSA-N	381.475	4.504	0	1	GJAF	
Oc1ccc2c(c1)[C@@](c1ccc(Cl)cc1)(c1cc(F)c(F)c(F)c1)NCC2	963340019	DYGVATMWOYXNJC-OAQYLSRUSA-N	389.804	4.901	0	1	GJAF	
CCOc1cccc([C@H]2NCCc3cc(Cl)ccc32)c1OCc1ccncc1	963381263	SPBJVPSJFWSEJX-QFIPXVFZSA-N	394.902	4.948	0	1	GJAF	
CC1=CC2(C=C(C)O1)c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C	963862927	KFYVYMHHXQPVDJ-GOSISDBHSA-N	399.487	4.665	0	1	GJAF	
C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)cn1	1857631789	GGMZFMQKFFREQV-UHFFFAOYSA-N	376.391	4.656	0	1	GJAF	
CC(C)Oc1ccc2c(c1)C(C(C)C)=C(C(=O)O)[C@@H](c1ccc3c(c1)OCO3)O2	13473458	WNURCUNAGRKKOO-JOCHJYFZSA-N	396.439	4.830	0	1	GJAF	
Cc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1	14946241	WROBRRQODCXSOH-UHFFFAOYSA-N	396.490	4.902	0	1	GJAF	
O=C(O)C1=CCCN([C@H]2CC[C@@]3(Cc4ccccc4Oc4ccccc43)C2)C1	64448043	DADRXTGBZRBZMD-YADARESESA-N	375.468	4.542	0	1	GJAF	
Cc1cc(/C=C/c2cccc(C(=O)O)c2)cc(Cl)c1OC[C@H]1CCCNC1	84688017	NFVGVPCUJSUKEQ-DVBCCOPCSA-N	385.891	4.895	0	1	GJAF	
Cc1ccc(C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)nc1	95558245	QKFZNOQWHCBRSM-UHFFFAOYSA-N	393.447	4.572	0	1	GJAF	
C[C@@H]1CCCN(c2cc3nc(-c4ccccc4)nn(-c4ccccc4)c-3cc2=O)C1	95577779	YYZCWRHDPMJQKG-GOSISDBHSA-N	396.494	4.636	0	1	GJAF	
COc1cccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)c1	95597102	SFETZMLNHBVZRI-UHFFFAOYSA-N	392.842	4.899	0	1	GJAF	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc2c(ccn2C)c1	142603746	BUILWNSJJWCOGS-GFCCVEGCSA-N	377.271	4.569	0	1	GJAF	
Cc1cc(Nc2nc3ccccc3[nH]2)nc(SCc2nc3ccccc3[nH]2)n1	169308888	KDGXZXGITXOCHC-UHFFFAOYSA-N	387.472	4.574	0	1	GJAF	
COc1cc2cc(-c3ccsc3)n(Cc3cccc(C(=O)O)n3)c2cc1C	169701330	CTPVPIPUPQBRGA-UHFFFAOYSA-N	378.453	4.828	0	1	GJAF	
CO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1	223258195	SUWQILGSQSOVBF-UGKGYDQZSA-N	392.499	4.835	0	1	GJAF	
O=C(N[C@H]1CC[C@H](CCN2CCc3ccccc3C2)CC1)Oc1ccccc1	261102843	GUALSDMCGOLFSS-XYWHTSSQSA-N	378.516	4.782	0	1	GJAF	
CC(C)COc1cc2nc([C@@H]3CCCC(=O)CC3)[nH]c2cc1Br	586883420	CEAHMRDACVEIFF-GFCCVEGCSA-N	379.298	4.977	0	1	GJAF	
Cc1cc(Cc2nc3cc(-n4cccn4)c(F)cc3[nH]2)ccc1Br	586975316	AIZCMXNCBWDVBZ-UHFFFAOYSA-N	385.240	4.549	0	1	GJAF	
Cc1ccc(Cc2nc3cc(Br)c(C)nc3[nH]2)cc1C(F)(F)F	587095195	RRLDJEVFNPPUEP-UHFFFAOYSA-N	384.199	4.947	0	1	GJAF	
FC(F)COc1cccc(-c2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)n1	587124283	MMCIQWOCIBMAJA-UHFFFAOYSA-N	377.700	4.941	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H](c2nc3cccc(C(C)(C)C)c3[nH]2)C(F)(F)C1	587133151	YPVKQXOJISWFET-CYBMUJFWSA-N	379.451	4.830	0	1	GJAF	
COc1cc2nc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)[nH]c2cc1OC	587163811	UEUCXBLKANLULX-UHFFFAOYSA-N	391.402	4.639	0	1	GJAF	
C[C@@]1(C(=O)c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587329579	CWMAWUJVTOUCON-NZQKXSOJSA-N	394.373	4.671	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCOc3c1ccc(Cl)c3Cl)O2	587378740	DMHQANZVSPMBEN-LJQANCHMSA-N	378.255	4.917	0	1	GJAF	
CCCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(OCCC)c1	587442657	RQAIZCFZXUPTJB-JPYJTQIMSA-N	382.456	4.762	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1cccc(OC)c1)CC2=O	587470815	MCWPYPUPBMHTRO-JOCHJYFZSA-N	377.440	4.851	0	1	GJAF	
O=C(O)CC[C@]1(c2ccc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587503315	GGTDQZSTPIKVAL-JOCHJYFZSA-N	386.394	4.569	0	1	GJAF	
Cn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(F)ccc21	587571886	SDZPWBGQYODNCG-NFBKMPQASA-N	389.382	4.726	0	1	GJAF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)Nc1ccccc1F	587622454	NKDHWWCINZZYSA-UHFFFAOYSA-N	387.212	4.507	0	1	GJAF	
COc1cccc2c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c[nH]c12	587801081	DCXORMXJPKGOIK-XTZNXHDOSA-N	389.268	4.702	0	1	GJAF	
CCOc1cccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587801516	LFZOJXZJHGURAO-HXPMCKFVSA-N	378.285	4.785	0	1	GJAF	
CC(=O)C[C@@]1(c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587812598	JJGUUXVAUMVHCT-XCLFUZPHSA-N	390.296	4.654	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](CO[C@H](C)c2ccccc2)N1	587812755	SBQLQKCGUKIDTE-XNJGSVPQSA-N	378.285	4.941	0	1	GJAF	
Cc1cc2c(cc1C)[C@@]1(CCO2)N[C@H](C)Cc2cc(Br)c(F)cc21	587835814	QOROXEHCWLRPSX-XCLFUZPHSA-N	390.296	4.765	0	1	GJAF	
CCc1nc2c(s1)[C@@]1(CCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587859090	VLLFZSSUBDDTAR-MGNBDDOMSA-N	395.341	4.721	0	1	GJAF	
O=N[C@H](COc1cc(F)cc(F)c1)n1c(O)cc(-c2cccc(Cl)c2)c1O	587946583	WMXXUNPDGQOWCG-INIZCTEOSA-N	394.761	4.842	0	1	GJAF	
CCC[C@H](c1nc2c(I)cnc(Cl)c2[nH]1)C(C)C	587955666	SMSLNNDOKGWASJ-QMMMGPOBSA-N	377.657	4.756	0	1	GJAF	
Cc1cc2c(cc1F)[C@](c1ccccc1)(c1cc(F)c(F)cc1C(=O)O)NCC2	962149493	WLSKLNXTDCEPGC-HSZRJFAPSA-N	397.396	4.548	0	1	GJAF	
CCC[C@@]1(C2CCCC2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962928360	XXDLGPXKBLXGLC-UPVQGACJSA-N	395.499	4.969	0	1	GJAF	
O=C(O)[C@@H]1C=C[C@@H]2C[C@@H]3[C@H](CCC=CCc4ccc(O)cc4)[C@@H]4C=C[C@@H]1[C@@H]2[C@H]43	2356366883	RXMUISGAZDNEGX-XJYAZGNWSA-N	376.496	4.842	0	1	GJAF	
CC(C)=CC[C@@H](O)C(C)=C[C@H](O)CC(C)=CCOc1ccc2ccc(=O)oc2c1	2356685974	NFXNEAJDYTXPLG-IFMALSPDSA-N	398.499	4.533	0	1	GJAF	
COC(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1	3955901	MTLQELUWNPPDMQ-UHFFFAOYSA-N	378.516	4.720	0	1	GJAF	
Cc1cc(C)cc(NC(=O)Cc2ccc(O[C@]3(C(=O)O)CCC[C@H](C)C3)cc2)c1	27524876	CGKPLUACTOFGCG-UPCLLVRISA-N	395.499	4.897	0	1	GJAF	
COc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2	28571864	UFZYNIZBKBEQKI-UHFFFAOYSA-N	399.248	4.709	0	1	GJAF	
CN1Cc2sc(Br)cc2[C@H](c2ccc(Br)cc2)C1	38157558	MPTJEIVSVWZMNX-LBPRGKRZSA-N	387.140	4.850	0	1	GJAF	
Cc1cc(-c2cc(F)cc(F)c2)ncc1[C@@H]1CCCN1C(=O)c1cncs1	72176041	MYLCEWGNUDSKAU-SFHVURJKSA-N	385.439	4.769	0	1	GJAF	
Cc1cccc(N2CCN(Cc3coc(-c4ccccc4Cl)n3)CC2)c1C	72186038	DTXBKGTXSFRWDT-UHFFFAOYSA-N	381.907	4.934	0	1	GJAF	
O=C1Cc2ccccc2N1C1CCN([C@H]2CC[C@H]3CCCc4cccc2c43)CC1	96270684	SZKWDIATUVLAAW-DVECYGJZSA-N	386.539	4.995	0	1	GJAF	in-vitro
COCC(=O)N1CC[C@@H]2C[C@@H]1c1c(-c3ccc(C(F)(F)F)cc3)cccc12	103047435	CQQGKBJEDRWNMZ-RDTXWAMCSA-N	375.390	4.780	0	1	GJAF	
C[C@@H](OC(=O)COc1ccc(Cl)cc1Cl)P1(=O)OCC(C)(C)CO1	103174185	KRNHZTJPBBARJS-JTQLQIEISA-N	397.191	4.528	0	1	GJAF	
O=C(Nc1ccc(F)cc1F)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1	169721976	LQUHLBYQPGSVFO-BETUJISGSA-N	394.377	4.560	0	1	GJAF	
c1ccc2c3c([nH]c2c1)[C@H](C1CCCCC1)N[C@@H](c1ncc(-c2cnccn2)[nH]1)C3	473127572	WWPQWDGLQMWIGF-KNQAVFIVSA-N	398.514	4.856	0	1	GJAF	
O=[S@](Cc1nc2cncc(Cl)c2[nH]1)C(c1ccccc1)c1ccccc1	586960333	OXRWROFTEVTRKY-AREMUKBSSA-N	381.888	4.650	0	1	GJAF	
Cc1cnc2[nH]c(-c3cccc(N=c4[nH]c(-c5ccccn5)cs4)c3)nc2c1	587021417	NEDKUTWPPPTGGB-UHFFFAOYSA-N	384.468	4.617	0	1	GJAF	
Cc1ccc2c3c(cc(-c4ccc5c(c4)OCC(=O)N5)nc13)-c1ccccc1C2=O	587095823	AZIGUDDRXJCUGX-UHFFFAOYSA-N	392.414	4.753	0	1	GJAF	
Fc1cc(F)c2[nH]c(/C=C/c3cccc(I)c3)nc2c1	587184176	PJEILYHMYGIJKJ-SNAWJCMRSA-N	382.151	4.616	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2ccc(Br)cc2[nH]1)C(C)(C)C	587206260	VZIXNFSVSSJOBQ-CQSZACIVSA-N	396.329	4.807	0	1	GJAF	
C[C@]1(C(F)(F)C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587327531	GVRXANSCIRUNRH-HOCLYGCPSA-N	390.279	4.847	0	1	GJAF	
Cc1cc(O)ccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356374	PDYIDXNHCFTBIG-GMAHTHKFSA-N	378.399	4.820	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1cccnc1)(c1cccc(Cl)c1)O2	587378403	OJIYCVLOQRZUGC-QFIPXVFZSA-N	378.859	4.729	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3cccc(C(=O)O)c3)s1)O2	587411349	SVTLIDVUVRLGPM-KRWDZBQOSA-N	379.437	4.710	0	1	GJAF	
COc1cc(OC)c2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cnc2c1	587524137	JHINQZKTSVKDPL-JOCHJYFZSA-N	389.451	4.837	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCC(F)F)cc1	587554110	HFMMYCGQEQNBKH-UGKGYDQZSA-N	398.361	4.739	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)cc(C(=O)O)c2)N1	587699990	LEXFAQBNHIUHRV-BCTVWOGZSA-N	398.659	4.563	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cc(F)ccc3C2)N1	587729823	HVMJDWBMDIIIEY-JEOXALJRSA-N	378.260	4.646	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cccnc2)N1	587770527	AKMBMMPHRHAVSU-SZNDQCEHSA-N	397.291	4.809	0	1	GJAF	
COc1c(F)cc(F)cc1-n1nc(-c2ccccc2C(F)(F)F)cc1OC	587861025	KGGCXWYDXUPDKW-UHFFFAOYSA-N	384.304	4.854	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(OC)c1	587865132	VSLFRPJPFFRFEH-UHFFFAOYSA-N	390.361	4.665	0	1	GJAF	
C[C@H](Oc1ccc(F)cc1Cl)C(=O)n1nc2cc1Oc1ccc(F)cc1-2	587873593	IOMSGNQFCHSUEU-VIFPVBQESA-N	376.746	4.695	0	1	GJAF	
COc1ccc2c(c1OC)[C@]1(CCCC[C@@H]1Nc1ccccc1)N(C)[C@H](C)C2	962619620	DYXZACIRFQVNAG-QATBIIFWSA-N	380.532	4.830	0	1	GJAF	
Cc1cc(C)cc(CC[C@@]2(C3CCC3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1	963025317	JTWMIAKGGANQCN-FNZWTVRRSA-N	388.555	4.985	0	1	GJAF	
O=C(c1ccc2ccccc2c1)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1	205219944	IAUJDLXPEWAEBP-QFBILLFUSA-N	394.833	4.507	0	3	GJAF	
COc1cccc(F)c1-c1nc2c(N)cccc2n1Cc1c(F)cccc1F	3633418	SEXSDQQECYGMHA-UHFFFAOYSA-N	383.373	4.760	0	1	GJAF	
C[C@@H](C(=O)O)n1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21	11536161	VQIGXTICBHCZMW-VIFPVBQESA-N	390.386	4.905	0	1	GJAF	
CCc1nc(N(CC)c2ccc(Cl)cc2Cl)n2ccnc(N(C)C)c12	13437364	KSZPZHJZROYDMI-UHFFFAOYSA-N	378.307	4.823	0	1	GJAF	
O=C1O[C@@H](Cn2cnc(-c3ccccc3)c2)CC1(c1ccccc1)c1ccccc1	13651134	YBOLLTVDTHERFR-HSZRJFAPSA-N	394.474	4.852	0	1	GJAF	
O=C1CC[C@]2(c3cccc4ccccc34)O[C@H](COc3ccc(Cl)cc3)CN12	27521501	TYMVHYCQBAEMBR-WMZHIEFXSA-N	393.870	4.746	0	1	GJAF	
Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCc2ccccc2)cc1	28374151	KBGBVBBZGMDNAA-UHFFFAOYSA-N	399.446	4.844	0	1	GJAF	
CCNC(=O)Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CC1CCC1)CC3	28709230	CDJRHRPFKCSONV-SFLYRZDNSA-N	382.548	4.653	0	1	GJAF	
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)NCCCN	29553107	JLDQXJUVEMHJIH-DGBCHELUSA-N	376.585	4.568	0	1	GJAF	
C[C@@H](CCc1ccc(OCc2ccccc2)cc1)NC[C@H](O)c1ccccc1	34324622	WFCQJMDSCDIKAH-CPJSRVTESA-N	375.512	4.910	0	1	GJAF	
FC(F)(F)c1ccccc1OC1CCN(c2nc3ncccc3s2)CC1	72122936	WJJKHUYDDQZWEH-UHFFFAOYSA-N	379.407	4.758	0	1	GJAF	
CC(C)c1ccc2c(c1)c1c(n2CC(=O)O)C(=S)N(Cc2ccccc2)CC1	73200095	QOAAVRROPVUPQO-UHFFFAOYSA-N	392.524	4.583	0	1	GJAF	
O=c1oc2ccccc2cc1C1=NN(c2ccccc2)[C@H](c2cccc(O)c2)C1	96932481	QVRWOACQJICVSX-QFIPXVFZSA-N	382.419	4.854	0	1	GJAF	
CC(C)(C)OC(=O)NCc1ccc(OC(=O)Oc2ccc(Cl)cc2)cc1	220514487	SAYQXCMBZYZITR-UHFFFAOYSA-N	377.824	4.943	0	1	GJAF	
Fc1ccccc1[C@@H](c1ccc(OCCN2CCOCC2)cc1)c1cccs1	299863703	POYNBMMZOZPEPP-HSZRJFAPSA-N	397.515	4.778	0	1	GJAF	
CC(C)Oc1cc2nc(C34CCC(CO)(CC3)CC4)[nH]c2cc1Br	586895579	NRRRFXKSPUICPB-UHFFFAOYSA-N	393.325	4.697	0	1	GJAF	
Cc1ccc(C)c2[nH]c(CCC[S@](=O)c3ccc(Br)cc3)nc12	586961159	SJZKPAJFPQPJDU-QHCPKHFHSA-N	391.334	4.683	0	1	GJAF	
NC[C@H](Cc1ccc(Cl)cc1)c1nc2cc(Cl)cc(Br)c2[nH]1	587071298	ZTFFNGDLEABLHR-JTQLQIEISA-N	399.119	4.917	0	1	GJAF	
Cc1c(-c2nc3cc(Cl)nc(Cl)c3[nH]2)nnn1Cc1ccc(Cl)cc1	587073413	IJSHXXXIJOZWHJ-UHFFFAOYSA-N	393.665	4.533	0	1	GJAF	
Fc1cc(F)c2nc(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)[nH]c2c1	587081334	OLDOHMIQMNOENX-UHFFFAOYSA-N	381.773	4.871	0	1	GJAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(C)c(C)cc2[nH]1	587111909	FMTKKJKDUHBGMO-LJQANCHMSA-N	375.394	4.598	0	1	GJAF	
O=C(c1ccc(F)cc1)c1ccccc1-c1nc2cc(Br)cnc2[nH]1	587162756	IXOYRXODRZZFTC-UHFFFAOYSA-N	396.219	4.758	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)c(C)n1)CC2=O	587456924	CKWAYJSFSDKYPY-KRWDZBQOSA-N	376.250	4.517	0	1	GJAF	
Cc1ccc(NC(=S)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1	587661721	SHZQNMFMMVSUAT-UHFFFAOYSA-N	389.455	4.756	0	1	GJAF	
COc1c(F)cccc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587721202	PDTUHEQMOPLWAB-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2Cc2ccco2)N1	587758466	XPBIKDDZDMJHSK-HXPMCKFVSA-N	389.268	4.655	0	1	GJAF	
COc1ccc([C@H](c2ccccc2)c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1	587937179	NWZIVVMAOAQXNL-FQEVSTJZSA-N	376.387	4.589	0	1	GJAF	
COC(=O)CCC[C@@]1(c2ccccc2)c2ccsc2CCN1Cc1ccco1	962702604	FOQNGSHUFGRHKH-HSZRJFAPSA-N	395.524	4.986	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@](C)(CCc3c(F)cc(Cl)cc3F)c3cccc1c32	963025191	JOXMZCWBNDFOMB-LAJNKCICSA-N	390.861	4.520	0	1	GJAF	
COc1ccc(-c2ccc(OC)c([C@H](CC(=O)O)c3ncc(C)s3)c2)cc1	1772584190	WLJSFOMDOVNHMF-SFHVURJKSA-N	383.469	4.742	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1[C@@H]1CCCN(C)C1	1857653991	YDWBXPSQXQPAOO-XMMPIXPASA-N	395.591	4.686	0	1	GJAF	
CC(=O)OC=CC(=COC(C)=O)[C@@H](CC=C(C)CCC=C(C)C)OC(C)=O	2356669105	MSBZHQYYFGFGFP-OAQYLSRUSA-N	378.465	4.525	0	1	GJAF	
CC(C)C[C@@H](N)c1csc(NC(=O)C(c2ccccc2)c2ccccc2)n1	61908536	PERNLGOUYMNFJX-GOSISDBHSA-N	379.529	4.960	0	3	GJAF	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(C)cc2)C2=C(O)CCCC2=N1	1202487	KFVKDHOIGJUIBU-DYESRHJHSA-N	381.472	4.525	0	1	GJAF	
CN(C)CCCN1C(=O)CS[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	13781670	ZUQGTPHKMLMERI-HXUWFJFHSA-N	392.609	4.513	0	1	GJAF	
COCOc1ccc2c(c1)O[C@@H](c1ccc(OC)c(CC=C(C)C)c1)CC2=O	28653728	PMXICNJVHWCBQZ-JOCHJYFZSA-N	382.456	4.893	0	1	GJAF	
CC1CCN(C(=O)c2ccc3cc(OCCCN4CCCCC4)ccc3c2)CC1	35932290	PXUAIMJAHKAYPP-UHFFFAOYSA-N	394.559	4.967	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)Nc1nn(-c2ccccc2)c(=O)c2ccccc12	71317651	IGEHBJCRTIZORL-UHFFFAOYSA-N	390.830	4.683	0	1	GJAF	
Cc1ccccc1[C@H](O)c1nnc(Nc2cccc(OC(F)(F)F)c2)s1	82084088	HIJQGXLXOGYLOG-AWEZNQCLSA-N	381.379	4.570	0	1	GJAF	
c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)[C@@H]2CCC[C@@H]4CC2)cc1	100802802	XXVQXGKSBMSCHX-IAGOWNOFSA-N	397.482	4.910	0	1	GJAF	
CCO/C(O)=C1/C(C)=Nc2nc(SC)nn2[C@@H]1c1cccc(Cl)c1Cl	100853618	IEKPKNDGIQAXAW-KECPUOCWSA-N	399.303	4.808	0	1	GJAF	
CC[C@@H](Cc1ccc(OC)c(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C	103251374	JQMVFHXSBNJQRP-FQEVSTJZSA-N	389.561	4.537	0	1	GJAF	
CCNc1nc2cc(OC)c(Cl)cc2nc1N[C@@H](C)CCCN(CC)CC	115765224	IHZDAOVTULYOLJ-AWEZNQCLSA-N	393.963	4.646	0	1	GJAF	
CCC(CC)CNC(=O)c1ccc(OCc2c(-c3ccccc3)noc2C)nc1	142196243	XNZOOJHXUQOXMW-UHFFFAOYSA-N	393.487	4.790	0	1	GJAF	
O=C(O)CCC/C=C\C[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1CSCCOc1ccccc1	169343333	ZJAWFUBPEDMNMB-JPLSLVIRSA-N	390.545	4.793	0	1	GJAF	
CN(C)c1nc(N(C)C)c2cc(NCc3ccc(Cl)c(Cl)c3)ccc2n1	169344345	VCLIDNXFZMVOHP-UHFFFAOYSA-N	390.318	4.681	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O	169369467	VGRCPALIWBYEPM-WIZQGKGKSA-N	384.516	4.702	0	1	GJAF	
O=C(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)[C@@H]1Cc2ccccc2O1	299852920	ZJFGIVCWJGWTDJ-AWEZNQCLSA-N	375.268	4.666	0	1	GJAF	
CC(C)(O)[C@H]1CCC[C@H](C(=O)N2CC[C@]3(C)c4ccccc4C[C@@H]2C3(C)C)C1	473183089	MAHUUQSSRQKYNT-MZFHRINRSA-N	383.576	4.705	0	1	GJAF	
Cc1ccc([C@@H](C)[C@H](O)c2nc3c(Cl)c(Br)cnc3[nH]2)cc1	586890467	PRWJUZXYMBFACZ-OTYXRUKQSA-N	380.673	4.519	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3ccc(OC[C@H]4CO4)cc3)nc3cccc1c23	587209935	XUXYNBNKEMGSRB-KRWDZBQOSA-N	379.415	4.891	0	1	GJAF	
CC(C)[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341771	XNZVXNBQTOKYMT-GMAHTHKFSA-N	377.415	4.837	0	1	GJAF	
C[C@@H]1CC(C)(C)CC(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587352972	KMQOVNJEGNTYHV-QPTLAOIZSA-N	382.431	4.654	0	1	GJAF	
Cc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1O	587356695	QLPLJMVSZKIDDV-GMAHTHKFSA-N	378.399	4.820	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(Cl)ccnc1Br)CC2=O	587457961	FBAZGBDRNHXEPO-AWEZNQCLSA-N	396.668	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cnc(C(F)(F)F)cc1C)CC2=O	587464074	HTRHMEWRJLDHFR-LJQANCHMSA-N	379.378	4.948	0	1	GJAF	
CCOC(=O)[C@H](C)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587522144	GBALAZAEVZHGGS-FYSMJZIKSA-N	378.468	4.625	0	1	GJAF	
CC(C)(C)c1ccc2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)N2	587523186	HECACYZQUDRPLR-XMMPIXPASA-N	375.468	4.676	0	1	GJAF	
O=C(O)c1ccc([C@@]2(c3cc[nH]c3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587524812	KKWBDDFMEQVGCJ-XMMPIXPASA-N	387.435	4.501	0	1	GJAF	
C[C@@]1(c2ccc(OC(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587554558	IQXHYYAIRWBMSB-AVRDEDQJSA-N	398.361	4.871	0	1	GJAF	
C[C@@]1(c2cnc3ccsc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587617499	JUVFQNYHBOYWIG-KNQAVFIVSA-N	389.432	4.879	0	1	GJAF	
Cc1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1Cl	587656681	JGJXBNWTLBIMMG-UHFFFAOYSA-N	392.817	4.853	0	1	GJAF	
COc1cccc(Cl)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587692095	JOPWGUGLOUJVMA-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
COc1c(F)cccc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587721201	PDTUHEQMOPLWAB-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ncc(F)cc2Cl)N1	587729318	HDDMZBFVEFDLNS-BCTVWOGZSA-N	387.655	4.573	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2nc3ccccc3o2)N1	587778145	KQBRSHUAUIZUOX-YPMLDQLKSA-N	375.241	4.527	0	1	GJAF	
Cc1cc2nc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)[nH]c2cc1C	587802388	MCEWFLBVGNIHDJ-BBATYDOGSA-N	388.284	4.705	0	1	GJAF	
CCOc1ccccc1C(=O)n1nc(-c2ccccc2C(F)(F)F)cc1OC	587862344	KYCGCYYGSQJXHN-UHFFFAOYSA-N	390.361	4.665	0	1	GJAF	
C[C@@]1(c2cc3ccc(O)cc3oc2=O)NCCc2cc(-c3ccccc3)ccc21	962661593	JWJQHRYDMYZNQV-RUZDIDTESA-N	383.447	4.575	0	1	GJAF	
Fc1cccc(F)c1[C@@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962952402	HSOBBFFZOLFBJF-GOSISDBHSA-N	383.360	4.724	0	1	GJAF	
Cc1cc2c(cc1C(=O)c1ccc(S(=O)(=O)O)cc1)C(C)(C)CCC2(C)C	1857543024	VBCZKJPEMLTMIE-UHFFFAOYSA-N	386.513	4.822	0	1	GJAF	
Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CCCC2)[C@@H](C)C(=O)N3C)c(C)c1	1857759642	DOTVVPFDFURPQD-KRWDZBQOSA-N	391.515	4.670	0	1	GJAF	
COc1ccc(-c2ccc(CNC34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)s2)cc1OC	1857773451	CNLZVLDOISBHKA-SNTCSEMISA-N	399.556	4.606	0	1	GJAF	
CC1=C[C@H](CNC2CCOCC2)[C@@H](C(C)C)C[C@H]1Cc1nc2ccc(F)cc2[nH]1	2356616482	YFRUYZUHWJOFME-WAOWUJCRSA-N	399.554	4.868	0	1	GJAF	
CC[C@@H](CN(C)C)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1	61949071	YHLSWJLBOMKEOE-IBGZPJMESA-N	380.536	4.948	0	3	GJAF	
Oc1ccc(-c2nc(-c3ccc(O)cc3Cl)cn2-c2ccc(O)cc2)cc1	13674391	VIMDFWOMPNGDMF-UHFFFAOYSA-N	378.815	4.977	0	1	GJAF	
Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NN3C=CC=CN3)sc2c1	26575906	VTQIZSYXHJMNKR-UHFFFAOYSA-N	397.891	4.685	0	1	GJAF	
O=C(CCc1ccc(-c2ccc(O)cc2Cl)cc1)Nc1ccccc1C(=O)O	28863504	IGQQDBCXUBUFTM-UHFFFAOYSA-N	395.842	4.982	0	1	GJAF	
O=c1oc2ccccc2n1CC1CCN(Cc2ccc(Cl)cc2Cl)CC1	40913873	YJJFFLZDIZXNLC-UHFFFAOYSA-N	391.298	4.814	0	1	GJAF	
COc1ccc(CCn2c(-c3ccccc3F)nc3cc(C(=O)O)ccc32)cc1	43024392	MBMYHQBDQSYMLO-UHFFFAOYSA-N	390.414	4.792	0	1	GJAF	
Cc1cc(C)cc(-c2cc3cc(C(=O)NC(C)(C)C)ccc3n2C[C@@H](C)O)c1	66111746	CELTXAXVXKSEGR-QGZVFWFLSA-N	378.516	4.834	0	1	GJAF	
O=C(Cc1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1)NCc1ccccc1	95582851	GRYIDVODLLTCNT-UHFFFAOYSA-N	391.339	4.908	0	1	GJAF	
CC(C)c1ccc(Sc2c[nH]c(=O)c(C(=O)NCc3ccccc3)c2)cc1	95598245	LUYCLSKIFGYZQS-UHFFFAOYSA-N	378.497	4.580	0	1	GJAF	
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3OC)ncc2Cl)c1	147767096	DSRXZMGDJDQWJM-UHFFFAOYSA-N	396.834	4.799	0	1	GJAF	
COc1cc2nc(N3C[C@H](C)C[C@@H](C)C3)nc(Nc3ccccc3)c2cc1OC	149519267	VJSOQXWFWGCYGN-HZPDHXFCSA-N	392.503	4.873	0	1	GJAF	
CNC(=O)c1cc(-c2ncco2)nc2ccc(-c3ccc4scnc4c3)cc12	149869228	KAASMKASGIHAJG-UHFFFAOYSA-N	386.436	4.526	0	1	GJAF	
c1ccc(CN[C@@H](CNc2ccccc2)COc2cccc3cnccc23)cc1	169329851	TZHISYVXSROOEV-QHCPKHFHSA-N	383.495	4.884	0	1	GJAF	
CC(C)c1nnc(N2CCC(CCCNc3ccc4c(O)coc4c3)CC2)o1	169727989	ZLDYBEDEZSFXJX-UHFFFAOYSA-N	384.480	4.754	0	1	GJAF	
Cn1ncc2cc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)ccc21	586987272	MIGJOTHYHJENRY-UHFFFAOYSA-N	377.403	4.706	0	1	GJAF	
Nc1sc2c(c1-c1cc3c4c(c(O)ccc4n1)C(=O)c1ccccc1-3)CCC2	586994225	QPWDEUQKVBAFLV-UHFFFAOYSA-N	384.460	4.951	0	1	GJAF	
Cc1nc(Br)sc1-c1nc2cc(Br)cc(F)c2[nH]1	587011247	MQWAJZSXQRUPKA-UHFFFAOYSA-N	391.063	4.659	0	1	GJAF	
Fc1c(Br)cc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1F	587079903	INSAJSYPKBKDBO-LLVKDONJSA-N	385.595	4.933	0	1	GJAF	
CCCOc1cc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2cc1Br	587134714	KPFSIEXGCQMMPV-UHFFFAOYSA-N	382.208	4.642	0	1	GJAF	
COc1cc(OC)c2[nH]c([C@H](Nc3ccccc3)c3ccccc3F)nc2c1	587150444	PYJIQQADSCYLSD-HXUWFJFHSA-N	377.419	4.921	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cc(Br)ccc2CC1(C)C	587373967	WFGFTFPNOBLTON-FQEVSTJZSA-N	386.289	4.783	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(F)cc(Cl)cc1Br)[C@@H](C2)C3=O	587423953	MAPCITLQKJAYEC-BTDLBPIBSA-N	397.627	4.739	0	1	GJAF	
COc1cc2c3c(c1)O[C@](CCCC(=O)O)(c1ccc(C(C)C)cc1)[C@@H](C2)C3=O	587447329	QEZNWALLYIFEDE-YADARESESA-N	394.467	4.716	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1cccc(F)c1)(c1ccccn1)CC2=O	587465557	FVWZCJFLZFHPRD-QHCPKHFHSA-N	377.415	4.788	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Br)ccc1F)CC2=O	587466648	NCUUFAIRCJPFOR-KRWDZBQOSA-N	379.225	4.953	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccc(CC)cc1)CC2=O	587490860	SHZHKWGDXIRZHY-HSZRJFAPSA-N	382.456	4.633	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(F)c(F)cc(F)c1F	587558140	QKJDKAGFNNXMHF-YWZLYKJASA-N	390.288	4.652	0	1	GJAF	
CC[C@@]1(c2ccc(N(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568723	CYEJZNZKMZIZCI-URXFXBBRSA-N	389.451	4.725	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(-c2ccccc2)nc1	587590399	ZXSQXQICGRYEOO-NFBKMPQASA-N	396.402	4.552	0	1	GJAF	
CCOc1ccccc1OCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587780210	ODSWOTLSRSHPQE-UHFFFAOYSA-N	387.308	4.590	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ncc[nH]2)(C2CCCCC2)N1	587793011	PWZUQJDIBWYRLC-CWTRNNRKSA-N	392.316	4.669	0	1	GJAF	
CCc1cc(OC)ccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587805391	DIJXPTWFXJKJJV-JEOXALJRSA-N	378.285	4.783	0	1	GJAF	
CCCCNS(=O)(=O)c1ccc2nc(/C=C(\C)C3CCCCC3)[nH]c2c1	587968782	UBZQXKKBLCMPED-FYWRMAATSA-N	375.538	4.625	0	1	GJAF	
CCOC(=O)CC(=O)Nc1ccc(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1	653895734	BCASXAIRZVCVFA-UHFFFAOYSA-N	391.851	4.853	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@](C)(Cc1ccc(OC(C)C)cc1)NCC3	963071092	VSHKFOJXMBPBEG-XMMPIXPASA-N	376.500	4.634	0	1	GJAF	
Cc1ccc(C(=O)Nc2ccccc2)n1Cc1csc(N2CCCCC2)n1	1857567147	IHZIPLLKNYVYIO-UHFFFAOYSA-N	380.517	4.544	0	1	GJAF	
C[C@@H]1CN(C(=O)CC2CCCCC2)CCN1C(=S)Nc1ccc(Cl)cc1	1857577942	GDWHGSDKYIIXTN-OAHLLOKOSA-N	393.984	4.540	0	1	GJAF	
CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)NC[C@H](O)CC	4213328	ACGHPIRRULYDSC-YFXJRYMSSA-N	396.531	4.741	0	1	GJAF	
OC[C@@H]1O[C@H](c2ccc3c(c2)OCO3)C=C[C@@H]1Oc1ccc(C2CCCC2)cc1	13783040	KNTJBFBRXBXFAK-SSPYTLHUSA-N	394.467	4.509	0	1	GJAF	
NC(=O)c1cc(C(=O)O)cc(-c2cccc(-c3ccc(C(F)(F)F)cc3)c2)c1	14960623	HHBCQUFFCAYSRD-UHFFFAOYSA-N	385.341	4.837	0	1	GJAF	
COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2)cc1	34951383	UDMGVMZJVDQOGN-XMMPIXPASA-N	382.463	4.964	0	1	GJAF	
O=C(CCCCCCc1ccccc1)c1ncc(I)o1	36079963	HBNOBQWWBZOFBJ-UHFFFAOYSA-N	383.229	4.655	0	1	GJAF	
Cc1[nH]c(C)c(-c2ccc(OCc3cc(F)cc(F)c3)nc2)c(=O)c1Cl	45186569	ARAPYZAHCWUISR-UHFFFAOYSA-N	376.790	4.564	0	1	GJAF	
O=C1[C@H](CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1	73279390	MHQPBUWHSSMQHF-NRFANRHFSA-N	385.507	4.620	0	1	GJAF	
CCOP(=O)(OCC)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl	103202164	JZDAIGWBTHERIK-GHMZBOCLSA-N	399.207	4.916	0	1	GJAF	
Oc1ccc(C(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c1	103293577	KHNMUHDWKGQNIK-UHFFFAOYSA-N	381.297	4.923	0	1	GJAF	
CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)c(F)c2)cc1OC(C)C	116230723	ZTWNATMKSJDNMB-UHFFFAOYSA-N	395.814	4.616	0	1	GJAF	
CC(C)c1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(=O)c1ccc(Cl)cc1	141071716	FLZSKGYBYHRDSP-UHFFFAOYSA-N	375.255	4.827	0	1	GJAF	
c1ccc(Cn2cc(-c3ccc4[nH]nc(NCC5CCCCC5)c4c3)nn2)cc1	147670257	ZNSZOZRQERNGCI-UHFFFAOYSA-N	386.503	4.862	0	1	GJAF	
Cc1cc(N(C)Cc2ccccc2)nc(SCc2nc3ccccc3[nH]2)n1	169349046	POGDMEBTQJNLIJ-UHFFFAOYSA-N	375.501	4.590	0	1	GJAF	
COC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(Cl)s3)cc2)C[C@@H]2CC[C@@H]1N2C	169360209	KCLFVYJVMWCHLK-RCJHGTSTSA-N	375.921	4.808	0	1	GJAF	
C[C@H](CCO)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(COC(=O)CC(=O)O)=CCC[C@H]12	238747884	PGXFZKIQDJVCQY-VWMRCOHKSA-N	394.552	4.582	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	255221986	JWZBXKZZDYMDCJ-USGZKHQXSA-N	390.564	4.686	0	1	GJAF	
COc1cc(Br)ccc1NC(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1	299856581	CUSGRISDZAGOMU-KGLIPLIRSA-N	380.669	4.853	0	1	GJAF	
Clc1ccccc1-c1nc(-c2nc3ccc(Br)nc3[nH]2)co1	587063127	PSPQCFRFVACQBG-UHFFFAOYSA-N	375.613	4.696	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)[C@@]1(C(=O)O)CC[C@H]4C1(C)C)-c1ccccc1C2=O	587100733	GHAJJMWYNSZMGV-PUAOIOHZSA-N	383.447	4.994	0	1	GJAF	
COC(=O)c1ccc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1	587150928	VAWVNGXAYZEJMW-FQEVSTJZSA-N	375.403	4.690	0	1	GJAF	
COc1cc2nc(-c3cc(F)ccc3-n3cnc4ccccc43)[nH]c2cc1F	587159043	LKYQYLDEAVCCCS-UHFFFAOYSA-N	376.366	4.856	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1ccc(Cl)cc1O)O2	587375936	AXQSOEBPLCQMAD-JOCHJYFZSA-N	379.843	4.845	0	1	GJAF	
COc1ncc(-c2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)s2)cc1C	587408892	FBXMRGOOKZAWFC-KRWDZBQOSA-N	380.469	4.724	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(SC(F)F)c(OC)c1)[C@@H](C2)C3=O	587421925	BDPMPTTYSUQSTN-RBZFPXEDSA-N	392.423	4.681	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OCC=C(C)C)c(OC)c1)[C@@H](C2)C3=O	587444219	SGLAVKXGJCTHTI-GAJHUEQPSA-N	380.440	4.538	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCc3[nH]c4ccc(OC)cc4c3C1)CC2=O	587478589	AZCKMXDRZSTQKI-XMMPIXPASA-N	391.467	4.728	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2cc(F)ccc2o1	587571934	SHNJCZXKDKRVKK-UGKGYDQZSA-N	376.339	4.980	0	1	GJAF	
Cc1ccc2[nH]c3c(c2c1)CC[C@@]31Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592986	ZUKCPSJVKKDPOY-BWKNWUBXSA-N	397.430	4.985	0	1	GJAF	
O=C(Nc1ccc2c(c1)OCCO2)c1c(-c2ccccc2)[nH]c2cccc(F)c12	587634691	BAWCKPPRMQPRNX-UHFFFAOYSA-N	388.398	4.998	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnc3ccc(F)cc23)N1	587735788	VHEXCQRYXWURMV-DGIBIBHMSA-N	389.243	4.899	0	1	GJAF	
Cc1ccc2c(c1C)[C@@]1(CCO2)N[C@H](C)Cc2ccc(F)c(Br)c21	587832723	CGIKMKCBGNHDCJ-MPBGBICISA-N	390.296	4.765	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1c(C)cc(C)cc1C	587870734	QMKCBYQPPRXWHZ-UHFFFAOYSA-N	382.435	4.732	0	1	GJAF	
COc1ccc(CCCc2nc3ccc(Br)c(F)c3[nH]2)c(OC)c1	587928792	LYBHRECQIBCTIF-UHFFFAOYSA-N	393.256	4.657	0	1	GJAF	
CO[C@@H](C)COC1CCC(c2nc3cc(C)cc(Br)c3[nH]2)CC1	587952034	LJYUYQYXEHSECF-HSBZDZAISA-N	381.314	4.712	0	1	GJAF	
CCCCOc1cc2nc(CC[C@@H](C)CC(=O)O)[nH]c2cc1Br	587959813	AUIMFSOHZRZAFZ-LLVKDONJSA-N	383.286	4.548	0	1	GJAF	
C[C@@H](c1ccccc1)N1CC[C@]2(C1)NC1(CC1)Cc1ccc(Br)cc12	961326203	RQQHDDBFVXSSJO-KSFYIVLOSA-N	397.360	4.790	0	1	GJAF	
CCOC(=O)CC[C@@]1(c2cccc(F)c2C)c2c(F)cccc2C[C@H]2CCCN21	963117833	ZFCOHDAXQTYFDU-HOYKHHGWSA-N	399.481	4.881	0	1	GJAF	
c1ccc2c(c1)N=C(c1cnccn1)C[C@H](c1cc3cncnc3s1)S2	1857534551	BNMORWPJXCTSRF-GOSISDBHSA-N	375.482	4.839	0	1	GJAF	
OC12C[C@H]3C[C@@H](C1)CC(NCc1ccc(-c4ccc(F)cc4F)s1)(C3)C2	1857767963	VQGHABNBIJFPGW-ZXPDZVFASA-N	375.484	4.867	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@]21CCC(=O)O1	2356562244	QZDICFWNRZAVJB-AMHUQJERSA-N	386.532	4.768	0	1	GJAF	
Oc1cc(NCCCNCc2cc(Cl)cc(Cl)c2)nc2ccccc12	13487759	DOYVWGPTNKAQGR-UHFFFAOYSA-N	376.287	4.839	0	1	GJAF	in-vitro
O=C(CCCN1CCC([C@H](O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	13558988	DLIITBUFJWYNOW-JOCHJYFZSA-N	389.898	4.888	0	1	GJAF	
O=C(O)C[C@H](Sc1ccc(NC(=O)CC2CCCC2)cc1)c1cccnc1	13589319	YQFUOTHGVPSOSX-IBGZPJMESA-N	384.501	4.909	0	1	GJAF	
CSc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3cc(F)ccc32)cc1	13826775	DQZCXKDUEPLKRN-UHFFFAOYSA-N	386.492	4.989	0	1	GJAF	
CC1=CC[C@]2(C(C)C)Oc3c(C=O)c(O)c(C(=O)CC(C)C)c(O)c3C[C@@H]2C1	15209962	KDIQXRIWYFCIKU-NPMXOYFQSA-N	386.488	4.825	0	1	GJAF	biogenic
CCN(CC)CCOc1ccc(Nc2cc(C)nc3ccc4[nH]cnc4c23)cc1	39214854	TWVUCJYHWWGOEP-UHFFFAOYSA-N	389.503	4.884	0	1	GJAF	
CCC(CC)Oc1c(C)nc(-c2c(OC)cc(C(F)F)cc2OC)nc1OC	40424274	JAMYKAOGUWWSHK-UHFFFAOYSA-N	396.434	4.983	0	1	GJAF	
O=C(Nc1ccc(F)cc1)OC[C@@]1(C2CC2)OC(=O)Nc2ccc(Cl)cc21	45257177	RRABGJAXSNNCQT-IBGZPJMESA-N	390.798	4.895	0	1	GJAF	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2ccccc2F)C1	82151574	VVVQQTKNUQCGRH-IAGOWNOFSA-N	396.510	4.534	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(-c4cccc(F)c4)cc1)CN32	101038461	KKOXQJPACFVBPZ-JJJMJFMYSA-N	377.459	4.532	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)[C@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1	147622833	YGFQBPYOYXCHSZ-CQSZACIVSA-N	381.398	4.598	0	1	GJAF	
CCOc1cccc(F)c1[C@H]1C[C@H](C)C(=O)N1Cc1cnc2ccccc2c1	166887751	VPRUQLQARPYIHN-MGPUTAFESA-N	378.447	4.882	0	1	GJAF	
O=c1nc(Nc2ccc(OCc3ccccc3)cc2)sc2ncc(F)cc12	169305303	CBJXXBACDWEBFR-UHFFFAOYSA-N	379.416	4.513	0	1	GJAF	
CCO[P@](=O)(CC)c1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1	169346805	FULJYHFEQCLTOG-MUUNZHRXSA-N	397.415	4.856	0	1	GJAF	
CCOC(=O)[C@@H]1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)cc1	169696917	FCYQUHJPWLCGAB-IBGZPJMESA-N	395.484	4.526	0	1	GJAF	
CC(C)[C@H]1CC[C@H](C(=O)c2cn(CCN3CCOCC3)c3ccccc23)CC1	253672982	BNAHRZBQOFOAKQ-MXVIHJGJSA-N	382.548	4.619	0	1	GJAF	
CC(C)COc1cc2nc([C@H]3CCCC(=O)CC3)[nH]c2cc1Br	586883426	CEAHMRDACVEIFF-LBPRGKRZSA-N	379.298	4.977	0	1	GJAF	
Cc1ccc2[nH]c(-c3cc(Br)c(Br)n3C(C)C)nc2n1	587005048	KNUCJVSBBXYGRZ-UHFFFAOYSA-N	398.102	4.841	0	1	GJAF	
Cc1nc(-c2c[nH]cc2-c2nc3cc(Br)cc(F)c3[nH]2)cs1	587021591	PMFXGVJAJRWSLJ-UHFFFAOYSA-N	377.242	4.892	0	1	GJAF	
COC(=O)c1cc2[nH]c(-c3ccc(COc4ccccc4Cl)cc3)nc2cn1	587062791	AJWGGDJNRJIWFA-UHFFFAOYSA-N	393.830	4.644	0	1	GJAF	
CCOC(=O)[C@@H](F)[C@H]1CCCc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587103182	GVRFHLNZAWKFGL-NYHFZMIOSA-N	389.426	4.767	0	1	GJAF	
CC(C)(C)OC(=O)N1CC(c2cnc3cccc4c3c2-c2ccccc2C4=O)C1	587103753	AIWMYMFWUZEQDU-UHFFFAOYSA-N	386.451	4.781	0	1	GJAF	
Fc1ccc(/C=C(\c2nc3c(S)nc(S)nc3[nH]2)c2cccs2)cc1	587162979	FCAGXXNNWKZCTN-FLIBITNWSA-N	386.502	4.720	0	1	GJAF	
Oc1nc2cc3nc(/C(=C/c4ccc(F)cc4)c4cccs4)[nH]c3cc2[nH]1	587163881	MMWIUHHSROMHSS-MDWZMJQESA-N	376.416	4.934	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(CCc1ccc(Br)cc1)[C@@H](C2)C3=O	587417395	KBKQLWZLZJUZDR-OXJNMPFZSA-N	387.273	4.597	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(Cl)c(Br)cc1F)[C@@H](C2)C3=O	587423952	LYECFRKHORNDGG-DYZYQPBXSA-N	397.627	4.739	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(Br)c(Cl)s1)[C@@H](C2)C3=O	587450396	FTVDUGZNBWIBEK-RTHLEPHNSA-N	385.666	4.661	0	1	GJAF	
CCCOc1ccc2c(c1)[C@]1(CCO2)CC(=O)c2ccc(O)c(CCC)c2O1	587492669	RQSAEZCJPCYSFR-QHCPKHFHSA-N	382.456	4.777	0	1	GJAF	
O=C(O)CC[C@]1(c2cc(F)cc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587506405	RWYNYULOMJTCKK-JOCHJYFZSA-N	386.394	4.569	0	1	GJAF	
Cc1ccc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nc1	587578537	RCZUFHOWYJXSMK-ZJSXRUAMSA-N	398.418	4.589	0	1	GJAF	
Cc1ccc2c(c1C)[C@@]1(CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607207	GSMMHKSBXRXGIL-ZJSXRUAMSA-N	388.419	4.649	0	1	GJAF	
CC[C@]1([C@H]2CCOC(C)(C)C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587615783	HLDXNFCKHWCPDE-IGCHPXFFSA-N	382.456	4.708	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](Cc2ccccc2)(C(F)F)N1	587722779	SVJNGVFYDGCHGV-BBATYDOGSA-N	384.239	4.826	0	1	GJAF	
CCOc1cccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587801514	LFZOJXZJHGURAO-BUXKBTBVSA-N	378.285	4.785	0	1	GJAF	
CC(C)[C@]1([C@H]2CCCCC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21	587817812	BDYSBTUXUARIQA-SPKLELGKSA-N	382.317	4.733	0	1	GJAF	
CC[C@@]1(c2ccc3c(c2)CCO3)N[C@H](C)Cc2ccc(F)c(Br)c21	587834229	KGOOMYAPHSGHQU-ODXCJYRJSA-N	390.296	4.711	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ncnc2ccsc12	587866364	BEBKGJIZRKMMCV-UHFFFAOYSA-N	390.390	4.962	0	1	GJAF	
O=C1COc2cc3[nH]c(/C=C/c4ccccc4Oc4ccccc4)nc3cc2N1	587949437	GPOPRLWUKXEGQR-ZHACJKMWSA-N	383.407	4.857	0	1	GJAF	
Cc1ccc(C)c([C@@]2(CCCCCCC(=O)O)NCCc3c(C)ccnc32)c1	963092884	XJJOUMOSLAOOSC-XMMPIXPASA-N	380.532	4.821	0	1	GJAF	
Cc1cc2c(cc1O)[C@](CC(C)(C)C)(c1c(C)cccc1C)N[C@H](C(=O)O)C2	963489869	IIWCFLPMPSJDCE-YADARESESA-N	381.516	4.596	0	1	GJAF	
CN(C)C(=O)c1ccc(-c2nc(NCc3cccs3)c3ccccc3n2)cc1	4268310	NVXOWMGJLXKGJL-UHFFFAOYSA-N	388.496	4.672	0	1	GJAF	
CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1	45495685	AYXWCPYBVSRVPO-UHFFFAOYSA-N	382.876	4.513	0	1	GJAF	
C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC	84671548	AGLFWLWKHCPRON-UHFFFAOYSA-N	386.814	4.689	0	1	GJAF	
O=C(Nc1nccs1)c1cccc2[nH]c(-c3cccc(C(F)(F)F)c3)nc12	95552313	BWJUPIMOAWVLFJ-UHFFFAOYSA-N	388.374	4.958	0	1	GJAF	
CCC[C@@H]1CC(=O)C[C@]23CCN(CC4CCC4)[C@@H](Cc4ccc(OC)cc42)[C@@H]13	101751916	ACFWIFQYLDETOO-HEGQMBHGSA-N	381.560	4.759	0	1	GJAF	
O=C(Nc1cccc(Cl)c1)NC1C[C@@H]2CC[C@@H](C1)N2Cc1cccs1	101921318	ZXBUYKRBLJKKDZ-IRXDYDNUSA-N	375.925	4.719	0	1	GJAF	
O=C(c1ccc(Oc2ncccc2N2CCCCC2)cc1)c1nc2ccccc2[nH]1	139292861	UOFAHOBPBWETOM-UHFFFAOYSA-N	398.466	4.972	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCCC(=O)N1Cc1ccc(-n2cccc2)cc1	166729837	OTHPMNUSZABUHY-FQEVSTJZSA-N	390.483	4.748	0	1	GJAF	
CCCCNc1c(-c2cccc(C(=O)O)c2)nc2ccc(Br)cn12	169326577	UWMJZRQANFLFMH-UHFFFAOYSA-N	388.265	4.674	0	1	GJAF	
Cc1ccc(C)c2[nH]c(/C=C/c3cc(Br)c4c(c3)OCCO4)nc12	587000165	GRUPVXBLCBMDPE-AATRIKPKSA-N	385.261	4.884	0	1	GJAF	
COc1cc2nc(-c3cccc(OCc4csc(C)n4)c3)[nH]c2cc1OC	587020623	WDMHMLAVWHAPJZ-UHFFFAOYSA-N	381.457	4.591	0	1	GJAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccccc3[nH]2)c1	587049256	FNWNIDCXKGVZKW-ZHACJKMWSA-N	382.851	4.607	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)[C@@H](Cn1cncn1)CCCC4)-c1ccccc1C2=O	587098991	XVWGQCSYZKQGMD-MRXNPFEDSA-N	394.478	4.856	0	1	GJAF	
C[C@@]1(c2ccc(C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356070	YZRCGIAZELTUPH-REWPJTCUSA-N	392.382	4.504	0	1	GJAF	
C[C@@]1(c2cc(C(=O)O)cs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587375199	LNBUAGHNDHYMHE-RXVVDRJESA-N	398.411	4.565	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCc1c(Cl)cc(F)cc12	587574111	YXTWGKWMPBBHOX-KNQAVFIVSA-N	396.801	4.988	0	1	GJAF	
Cc1cccc2c1OCCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587606866	FJVFQLRSIZZWMN-GBXCKJPGSA-N	388.419	4.730	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cc(Cl)ccc32)N1	587703282	XRJXTCFIHIQRKF-XTZNXHDOSA-N	380.688	4.966	0	1	GJAF	
COc1cccc2c1C[C@@]1(CC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587809505	QSBNVXCXMUGSCV-FKIZINRSSA-N	390.296	4.515	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1cc(C(F)(F)F)[nH]n1	587855708	QNBCLPHUSRCLDE-UHFFFAOYSA-N	391.180	4.987	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3cccc(-c4cc(O)cc(OC)c4)c3)[nH]c2c1	587932839	RAQRXHRYUZIKAG-UHFFFAOYSA-N	388.423	4.788	0	1	GJAF	
Oc1cc(-c2ccccc2Cl)c(O)n1NCc1ccccc1Br	587942004	XPGCWMFFEOQVMB-UHFFFAOYSA-N	393.668	4.726	0	1	GJAF	
Cc1c(F)ccc2c1[C@](C)(C1(C)CCN(C(=O)OC(C)(C)C)CC1)NCC2	962378671	UFYBDLJRTWTAIK-JOCHJYFZSA-N	376.516	4.532	0	1	GJAF	
Cn1cc([C@H]2NCCc3cccc(-c4ccccc4)c32)c2c(C(=O)O)cccc21	962664744	HNHGIPIHFPRFFO-XMMPIXPASA-N	382.463	4.779	0	1	GJAF	
Cc1ccc([C@]2(CC(=O)CCCO)NCCc3cc(-c4ccccc4)ccc32)cc1	962667886	MKBUYBIZUUOJIE-MHZLTWQESA-N	399.534	4.783	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@]1(C)C(=O)c1cccc(Cl)c1	963289244	KHFUATRPZKGIAP-GOSISDBHSA-N	378.697	4.689	0	1	GJAF	
Cc1cc([C@]2(c3cccc(C(F)(F)F)c3)NCCc3ccc(O)cc32)ccn1	963344154	ZNKUFHPJZYAYSQ-NRFANRHFSA-N	384.401	4.552	0	1	GJAF	
O=c1c2sc(SCc3ccccc3)nc2ncn1-c1ccccc1Cl	1857568711	MHGWLCXBSOLSFK-UHFFFAOYSA-N	385.901	4.788	0	1	GJAF	
CC(C)c1ccc(Cc2nc(-c3ccn(Cc4ccc(F)c(F)c4)n3)n[nH]2)cc1	1857640541	NTXMDWIHQBXDSP-UHFFFAOYSA-N	393.441	4.709	0	1	GJAF	
COc1cc2c(cc1OC)/C(=C\CCCCCN(C)Cc1ccccc1)OC2=O	1911581419	WHYYJDIDWYSXOY-FYJGNVAPSA-N	395.499	4.908	0	1	GJAF	
COc1cccc(CN2CC[C@@]2(C)C(=O)Nc2ccc(Cl)c(Cl)c2)c1F	61903553	PLAYWFVFHCCFSI-IBGZPJMESA-N	397.277	4.744	0	3	GJAF	
CN(C)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12	3815116	IGDHQJMAOBJFFR-UHFFFAOYSA-N	396.292	4.679	0	1	GJAF	
c1cnn(-c2ccc3c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)n[nH]c3c2)c1	14949263	DEUPBQNMDIBCLK-UHFFFAOYSA-N	396.498	4.883	0	1	GJAF	
COc1ccc(-c2c(C)noc2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1	22938153	NNCLFEXCOZZGBL-URXFXBBRSA-N	391.515	4.550	0	1	GJAF	
C[C@H]1S[C@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N(CC(=O)O)C1=O	27769147	FHEUMYJRDUHANH-SPLOXXLWSA-N	399.512	4.824	0	1	GJAF	
Oc1ccc2c(c1Cl)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2	29123447	BMMMHZLATHHXLD-UHFFFAOYSA-N	395.355	4.564	0	1	GJAF	
Cc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)C(C)C)cc1	72181619	JLWGXPCSUVYPNY-UHFFFAOYSA-N	385.529	4.779	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1CC/C=C/CCC(=O)O	100797970	GAWVZNSZFMELTG-NUTPYKFRSA-N	384.516	4.702	0	1	GJAF	
COc1cc(-c2c[nH]c3ccccc23)cc2c1OCCN(Cc1cccnc1)C2	473132764	WGTCWVZDNCKLGM-UHFFFAOYSA-N	385.467	4.633	0	1	GJAF	
CCC(C)(C)c1ccc(-c2nc3ncc(I)cc3[nH]2)cc1	586882292	ZLRPQYHKKXXUTF-UHFFFAOYSA-N	391.256	4.917	0	1	GJAF	
O=[S@@](CCCc1nc2cccc(Cl)c2[nH]1)c1ccc(Br)cc1	586958170	DQHVRTLKTFNFLQ-QFIPXVFZSA-N	397.725	4.719	0	1	GJAF	
COc1ccc2c(c1OC)Cc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586990783	FDMIOAAYDYVFHN-UHFFFAOYSA-N	395.414	4.740	0	1	GJAF	
Cc1nc(-c2ccccc2)sc1Cc1nc2ccc(Br)nc2[nH]1	587011219	INLMCXWVUIIMJJ-UHFFFAOYSA-N	385.290	4.743	0	1	GJAF	
Clc1ccc(C2=C[C@@H](c3nc4ccc(Br)cc4[nH]3)ON2)cc1	587077025	QVGNIXCNKVCHFR-HNNXBMFYSA-N	376.641	4.596	0	1	GJAF	
Cc1nc2[nH]c(C3CC(F)(c4cccc(F)c4)C3)nc2cc1Br	587131904	WIBDYONECGOQKS-UHFFFAOYSA-N	378.220	4.910	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](CN(C(=O)OC(C)(C)C)C(C)(C)C)CC2=O	587469332	NGJOOSGXHDUSMV-CQSZACIVSA-N	391.508	4.714	0	1	GJAF	
Nc1ccc2c(c1Br)[C@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3	587494795	AFLKNEZMZOTSBF-NRFANRHFSA-N	398.300	4.717	0	1	GJAF	
O=C1C[C@H](c2ccc(N3CCSCC3)s2)Oc2c1ccc1c2CCCC1	587532722	SEQMJNMTLSPCEN-GOSISDBHSA-N	385.554	4.887	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OC(F)F	587559238	ZWJORUIDHQPYTR-PXNSSMCTSA-N	384.334	4.697	0	1	GJAF	
CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC	587596852	PMVJWHDPSZYWDD-NZQKXSOJSA-N	392.407	4.502	0	1	GJAF	
COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1SC	587613277	NUGQWPRSBRZZAA-KNQAVFIVSA-N	394.448	4.826	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C(F)(F)F)ccn2)N1	587710510	DEDCINWHMHSBSB-GLEZIHRCSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(F)c(F)cc(F)c2F)N1	587714749	BKLQHQWQPIVRDU-ADNUTGFCSA-N	392.165	4.768	0	1	GJAF	
CCCC[C@@]1(c2cccnc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587771768	CWEHPSRCPKOSMC-DJJJIMSYSA-N	377.301	4.951	0	1	GJAF	
Cc1ccc(-c2n[nH]cc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)o1	587789951	CBLXBWZFWWDGTP-XYZCENFISA-N	390.256	4.503	0	1	GJAF	
COc1ccccc1C[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587806703	IKUYXYUECYWHDW-BLVKFPJESA-N	378.285	4.589	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCO[C@H](c3ccccc3)C2)N1	587833834	PCRCYUVKWHGQMS-VOWSPCBNSA-N	390.296	4.869	0	1	GJAF	
Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccccc1	1857582665	CUAKSBCCEPGFJH-UHFFFAOYSA-N	384.483	4.655	0	1	GJAF	
Fc1ccc(SCCCN2CCCN(c3ccc(Cl)cn3)CC2)cc1	1857598102	BLMUCJBVVUARNX-UHFFFAOYSA-N	379.932	4.569	0	1	GJAF	
CCCCCN1C(=O)C/C(=C\c2cccc(C(=O)Nc3ccc(C)cc3)c2)C1=O	1857604871	DHWBPAHGTQGTSW-HMMYKYKNSA-N	390.483	4.580	0	1	GJAF	
COC(=O)C1=C[C@H](OC(C)=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCc1ccoc1	2356630694	AHATTYLVLSMFAQ-HFEXYPKOSA-N	388.504	4.706	0	1	GJAF	
O[C@H]1CN2CCCCC=CCCC3=C[C@H]4CN5CCCC=CCCC[C@@](C2)([C@H]14)[C@@H]35	2356664342	RAKIOMSIKLAZMR-QWDLEPIUSA-N	396.619	4.547	0	1	GJAF	
COc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2F)cc1	36386631	LWQWFCUOLIANTL-UHFFFAOYSA-N	387.414	4.939	0	3	GJAF	
CCOc1ccc([C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1OCC	668068	OLJTXMADEILPPD-NRFANRHFSA-N	390.483	4.593	0	1	GJAF	
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(F)cc1	1650209	HEDABOPYBDXVSM-UHFFFAOYSA-N	393.340	4.577	0	1	GJAF	
Cc1cccc2c1N(Cc1c[nH]cn1)CCN(C(=O)c1cccc3ccccc13)C2	13803075	ILRYGWAQKUMQKB-UHFFFAOYSA-N	396.494	4.534	0	1	GJAF	
CN(C(=O)c1ccc(C(C)(C)C)cc1)c1ccc(Br)cc1C(=O)O	26655516	CICIQMYVLMRKNR-UHFFFAOYSA-N	390.277	4.721	0	1	GJAF	
Cc1cccc(Cl)c1-c1cc2cnc(Nc3ccccc3)nc2n(C)c1=O	28136189	KEMLIWDZNMDCCK-UHFFFAOYSA-N	376.847	4.701	0	1	GJAF	
Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCc1ccncc1	96938974	CYIWVOYFDCIFAI-UHFFFAOYSA-N	390.437	4.811	0	1	GJAF	
Cn1cc(C2=NCC3(C[C@H]4CC[C@H](C3)N4Cc3ccccc3)O2)c2ccccc21	101155935	QCMGTJDLCJMVNG-WOJBJXKFSA-N	385.511	4.521	0	1	GJAF	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccncc2)C2=C(O)CC(C)(C)CC2=N1	104699615	LTQYDMKFESPDCY-FQEVSTJZSA-N	388.471	4.560	0	1	GJAF	
O=C(O)CCC/C=C\C[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1	195032843	RDLAXLDILGQZHL-LXBHKONWSA-N	384.516	4.531	0	1	GJAF	
CC1=CC[C@@H]2C(C)(C)[C@@H](OC(=O)CC(=O)O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO	238754988	CTDDJAPBAKTNOG-ZTJLVDSWSA-N	392.536	4.500	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cc(F)cc(F)c3O)nc3ccc(O)c1c23	586985909	HDCGLXXSGVMSNH-UHFFFAOYSA-N	375.330	4.803	0	1	GJAF	
COc1cccc2c1Cc1c(nc3ccc(O)c4c3c1-c1ccccc1C4=O)C2	586990909	HUYJECRSADOKRQ-UHFFFAOYSA-N	379.415	4.655	0	1	GJAF	
Cc1ccc2c3c(cc(-c4cc5c(cc4N)OCO5)nc13)-c1ccccc1C2=O	586996114	MRIUSNHGUJABIF-UHFFFAOYSA-N	380.403	4.733	0	1	GJAF	
Fc1cc(F)c2[nH]c(/C=C/c3cc(Br)c4c(c3)OCCO4)nc2c1	586999740	BETMNQRQCWXNAQ-OWOJBTEDSA-N	393.187	4.545	0	1	GJAF	
O=C(O)CC[C@@H]1CCCC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587354218	PWALXVDQVSQAMS-PNDGYVOYSA-N	398.430	4.684	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3ccc(O)cc3C2)[C@@H]1c1ccc(F)cc1	587359376	YIZRIFYWHMZUHD-VWNXMTODSA-N	390.410	4.524	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1cc(Cl)ccc1O)O2	587378760	PNASLLMNEHLGLT-JOCHJYFZSA-N	379.843	4.845	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)cc(Br)c1F)O2	587381384	IJRPJYPWOKLGTP-CQSZACIVSA-N	384.632	4.839	0	1	GJAF	
CC[C@@]1(c2ccc(Br)cc2F)CC(=O)c2cc(C)cc(N)c2O1	587382138	ONICQUOCEVYETE-SFHVURJKSA-N	378.241	4.750	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cnn(-c3ccc(Cl)cc3)c1)CC2=O	587463841	ZAYCKPXENPOCBS-FQEVSTJZSA-N	382.847	4.890	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCN(Cc3ccccc3)CC1)CC2=O	587473873	CNCTWDYJWITFIV-XMMPIXPASA-N	379.500	4.735	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC[C@H](C(=O)OCC)c3ccccc31)CC2=O	587484018	XBCJWNDIXGFFFR-UPCLLVRISA-N	394.467	4.646	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(Oc3cncc(C)n3)c1)CC2=O	587492747	WXDMIJIMDYTNJP-OAQYLSRUSA-N	390.439	4.942	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1coc3cc(C)c(C)cc3c1=O)CC2=O	587494182	XQFUQFQWKSIQMC-OAQYLSRUSA-N	378.424	4.774	0	1	GJAF	
O=C1C[C@H](c2c(O)cc(Br)cc2F)Oc2c1ccc1c2CCCC1	587508088	RMDUOPIUOUMZFB-QGZVFWFLSA-N	391.236	4.879	0	1	GJAF	
CC(C)c1nn(C)c(Cl)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587552272	PIPIVJDCAFUHRC-UZLBHIALSA-N	398.846	4.605	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCNc3cc(Cl)ccc32)N1	587694559	HCUQQUPAQQJMHO-YPMLDQLKSA-N	395.703	4.835	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)ccnc2Cl)N1	587701356	BDRHODOPVLLRJM-UOWDBTKRSA-N	390.083	4.914	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)cc3c2OCCC3)N1	587737405	ZQCMUPIWOGAOMY-YPMLDQLKSA-N	394.259	4.676	0	1	GJAF	
COc1ccc([C@@]2(C3CC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587810583	TUUOCTLWBRFGCH-FKIZINRSSA-N	390.296	4.785	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@]2(c3ccccc3)CCOC2)N1	587833924	ISSFFFWLCIYXFX-CWVNLOTRSA-N	390.296	4.522	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(C)(C)Oc3ccccc32)N1	587835062	UKTCBCNZCWJKRW-YUNKPMOVSA-N	390.296	4.927	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCc2ccc(O)cc2)N1	587835239	VTFVZIHGBDZKJL-CWTRNNRKSA-N	378.285	4.676	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2c(Cl)c(Br)cnc2[nH]1	587930691	PBUOZCRMTAULDR-DYZYQPBXSA-N	392.684	4.828	0	1	GJAF	
FC(F)(F)c1ccc(-c2nnc(-c3ccco3)o2)c(NCc2ccco2)n1	1772585672	JIJWMFFSDFOWJZ-UHFFFAOYSA-N	376.294	4.616	0	1	GJAF	
CC(C)(C)c1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1	1857599187	DPYNEHMOKFPPLN-UHFFFAOYSA-N	385.515	4.604	0	1	GJAF	
CCN(CC)CCCNc1nc2ccccc2nc1-c1nc2cc(C)ccc2o1	1857610362	VGXNMESKOMMZKQ-UHFFFAOYSA-N	389.503	4.890	0	1	GJAF	
Cn1cc([C@H]2CC(c3ccccc3)=NN2C(=O)c2cccnc2)c2ccccc21	1857655302	LABXSYJZQOBILI-HSZRJFAPSA-N	380.451	4.565	0	1	GJAF	
COc1ccccc1CN1CCC(CCC(=O)c2ccc3c(c2)CCN3)CC1	13737837	WYTBKZXENKAXMI-UHFFFAOYSA-N	378.516	4.538	0	1	GJAF	
CN1[C@H]2CC[C@@H]1[C@@H](c1cn(Cc3ccccc3)nn1)[C@@H](c1ccc(Cl)cc1)C2	40431010	QMTKTENTGBCDIM-KKSHJYNMSA-N	392.934	4.714	0	1	GJAF	
Cc1ccc(/C=C2\CN(C)C[C@H]3C2=NC(S)=N[C@H]3c2ccc(C)cc2)cc1	49683385	TWQNLQSVHIFNMC-RPZZFCEOSA-N	375.541	4.730	0	1	GJAF	
O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@@H](c1cccc(-c2ccccc2)c1)O3	96269868	UDHNMJLGTSWZMY-JPYJTQIMSA-N	388.419	4.817	0	1	GJAF	
Cc1cc(O)c(-c2ccc([C@H](C)CN)c(F)c2)c2c1[nH]c(=O)c1sccc12	165311245	RTGGXEUXYBKUPH-LLVKDONJSA-N	382.460	4.625	0	1	GJAF	
Nc1cc2c(cc1Cl)Cc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586985946	MQYREGGVGVLVRF-UHFFFAOYSA-N	384.822	4.959	0	1	GJAF	
Cc1cc(Br)c2[nH]c([C@@H](CN)Cc3ccc(Cl)cc3)nc2c1	587069734	JTVKUYRICOZTDX-GFCCVEGCSA-N	378.701	4.572	0	1	GJAF	
FC(F)(F)c1cnc2[nH]c(-c3cccc(OCn4cc(Cl)cn4)c3)nc2c1	587082476	QMQZFTVUGIASBC-UHFFFAOYSA-N	393.756	4.530	0	1	GJAF	
Cc1c(Br)cc2nc(-c3ncc(Br)cc3F)[nH]c2c1C	587155331	KLAUATVAYVBRBR-UHFFFAOYSA-N	399.061	4.906	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@](c2cncc(F)c2)(C2CC2)[C@H]1c1ccc(F)cc1	587332111	IYCLLQNTKFBLBT-JTHBVZDNSA-N	393.389	4.730	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccn1-c1ccc(Br)cc1)O2	587374879	ZSFUWFAPFNMLSM-IBGZPJMESA-N	397.272	4.837	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc3c1N(C(=O)OC(C)(C)C)CC3)O2	587399653	MDIFDQDUXGZVTF-LJQANCHMSA-N	394.471	4.581	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H]1Cc1ccc([C@H](C)C(=O)O)cc1)O2	587408227	OHGFEFRZZYPLGU-RGUAHJAXSA-N	393.483	4.512	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](COC)(c1cccc(Cl)c1F)CC2=O	587467399	RCQGAFOBHHVRLK-HXUWFJFHSA-N	378.827	4.644	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(F)cc1)C1CC1	587568590	FTBSNGJNRNGUFL-NZQKXSOJSA-N	376.383	4.798	0	1	GJAF	
COc1c(Cl)cccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587697424	WCGIMBZRMGZLSO-XXFAHNHDSA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc3cnccc23)N1	587780132	YRFICYZGQKYRGT-YUNKPMOVSA-N	385.280	4.934	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3c2[nH]c2ccccc32)N1	587801916	IDUUSVYMOBJZAZ-GIPWTMENSA-N	385.280	4.794	0	1	GJAF	
C[C@@H](CCCCC(=O)O)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587828270	OIFXJOKUXKDSFH-VNBZBWLYSA-N	386.305	4.619	0	1	GJAF	
COc1ccc(CCCc2nc3ccc(Br)c(F)c3[nH]2)cc1OC	587925379	NTYXGBMXAWRFRM-UHFFFAOYSA-N	393.256	4.657	0	1	GJAF	
COc1ccc(C2(c3nc4cc(OC)cc(OC)c4[nH]3)CC3(CCC3)C2)cc1	587936066	QTIDPWJWQSEWQZ-UHFFFAOYSA-N	378.472	4.839	0	1	GJAF	
CCO[C@H](C(=O)N=c1cc[nH]c2ccccc12)c1ccc(Cl)c(Cl)c1	653764352	JDYCJFVAUYHRCD-SFHVURJKSA-N	375.255	4.680	0	1	GJAF	
COc1ccc(F)c([C@]2(C)c3ccsc3CCN2Cc2ccco2)c1F	962704098	ILOOUJPSDNBPGS-FQEVSTJZSA-N	375.440	4.950	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@H](c1ccc(C(C)(C)C)cc1Br)NCC2	962925049	XTMJUVKZOGSTQP-IBGZPJMESA-N	390.369	4.839	0	1	GJAF	
CC(=O)N1CCc2c(c(Nc3cccc(-c4ccccc4)c3)nn2CC2CC2)C1	1772603413	RYCIBPVLRWPLSI-UHFFFAOYSA-N	386.499	4.608	0	1	GJAF	
CC(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@@H]2[C@@H]1OC(=O)C=Cc1cccc(O)c1	2356627150	YBBCSQMBDVEPBW-QJRASEFVSA-N	386.532	4.941	0	1	GJAF	
CC(C)CCNC(=O)Cc1ccc(Nc2nc(=S)[nH]c3ccccc23)cc1	13496861	HWUDIEVPMAGOIN-UHFFFAOYSA-N	380.517	4.741	0	3	GJAF	
Oc1n[nH]c2c1[C@@H](c1cccc(C(F)(F)F)c1)O[C@H](CCc1ccccc1)C2	95571319	QRBDDBXSPJKSNP-VQIMIIECSA-N	388.389	4.798	0	3	GJAF	
c1cncc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)c1	28903442	CAISPEIKDAWTHS-LOSJGSFVSA-N	391.559	4.619	0	1	GJAF	
O=c1[nH]c([C@@H]2CCC[C@@H](N3CC=C(c4ccccc4)CC3)C2)nc2ccccc12	28954650	FSTPASBRYMQDSX-NHCUHLMSSA-N	385.511	4.739	0	1	GJAF	
CC(C)C[C@H]1C[C@]2(CC[C@@H]3C[C@H]2C3(C)C)Oc2c(C=O)c(O)c(C=O)c(O)c21	29123161	SULUCYRQUAHFJK-QCZOJDQRSA-N	386.488	4.830	0	1	GJAF	biogenic,in-vitro
CCCN(CCC)[C@@H]1COc2c(cccc2C(=O)c2ccc(C(C)=O)cc2)C1	29341136	GDCQIEHJIRJTNW-NRFANRHFSA-N	379.500	4.546	0	1	GJAF	
CCCCCOc1ccccc1Cn1c(C)c(CC(N)=O)c2cc(OC)ccc21	40409385	QRNXMAPLYGWTRJ-UHFFFAOYSA-N	394.515	4.603	0	1	GJAF	
O=C(N1CC[C@@H](c2c[nH]c3ncccc23)C1)C1(c2ccc(Cl)cc2)CCC1	43205054	PKUVHSPUWXCLGI-OAHLLOKOSA-N	379.891	4.654	0	1	GJAF	
Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1	63298220	OQNPAZRZCXFOBC-UHFFFAOYSA-N	387.418	4.971	0	1	GJAF	
O=C(N[C@H]1CC[C@H]2CN(CC3CCCC3)C[C@H]12)c1cc(Cl)cc(Cl)c1	66111936	HIKZIXQNTWPXDY-JVPBZIDWSA-N	381.347	4.624	0	1	GJAF	
Cc1ccn2c(C(=O)NCc3ccc(Oc4ccc(F)cc4)cc3)c(C)nc2c1	68267267	MEHKHDALWKJSHL-UHFFFAOYSA-N	389.430	4.813	0	1	GJAF	
Cc1csc(NC(=O)c2ccc(COc3cccc(OC(F)(F)F)c3)o2)n1	95755675	IKVCOVYVSBGKDN-UHFFFAOYSA-N	398.362	4.774	0	1	GJAF	
Cc1ccc(NC(=O)c2c(N3CCCCC3)cc(-c3ccccc3)oc2=O)cc1	103276725	YRTNISLWFZUQBI-UHFFFAOYSA-N	388.467	4.858	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2ccccc2F)cc1	169350202	LCIIRLMFWOLXDF-SFNSRTEZSA-N	377.459	4.532	0	1	GJAF	
O=S(=O)(NCc1ccc(-c2ccccc2)cc1)c1cc2ccc(Cl)cc2[nH]1	203657934	TWMCMEWFXHYOPA-UHFFFAOYSA-N	396.899	4.967	0	1	GJAF	
Cc1coc2ccc(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)cc12	205447247	CHAQZNLBANSVJR-UHFFFAOYSA-N	375.428	4.894	0	1	GJAF	
COc1ccc(C=O)c2cc(-c3nc4c(Br)cc(F)cc4[nH]3)oc12	586904514	WACITEBPANQFKN-UHFFFAOYSA-N	389.180	4.699	0	1	GJAF	
O=C1c2ccccc2-c2c([C@@H]3CCCCC34OCCO4)cnc3ccc(O)c1c23	586989922	ATWJEILQMCTVSM-KRWDZBQOSA-N	387.435	4.553	0	1	GJAF	
FC(F)(F)c1cccc2[nH]c(-c3cccn4c(Br)cnc34)nc12	587006315	FADAYAUBGARWJO-UHFFFAOYSA-N	381.155	4.659	0	1	GJAF	
Clc1cccnc1-c1nc(-c2nc3ccnc(Br)c3[nH]2)cs1	587017581	NIVMEAXWEAMYNA-UHFFFAOYSA-N	392.669	4.559	0	1	GJAF	
Cc1cc(-c2nc3cc(CO)ccc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1	587143816	AROFMRUVPAUKIF-UHFFFAOYSA-N	376.387	4.535	0	1	GJAF	
O=C(CCc1nc2ccc(OCc3ccccc3)cc2[nH]1)Nc1cccc(F)c1	587164027	XLWDIWYOGFNIGN-UHFFFAOYSA-N	389.430	4.852	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(OC(F)(F)F)ccc1OC)CC2=O	587464586	UDOVLSCVHYVDFZ-GOSISDBHSA-N	396.361	4.958	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@@H](CC)C(=O)OCC)CC2=O	587480551	LBLNMODSQNKSQJ-YADARESESA-N	396.483	4.795	0	1	GJAF	
O=C1C[C@H](c2ccc(OCC(F)(F)F)nc2)Oc2c1ccc1c2CCCC1	587502811	BJDMLKXULHFAFZ-QGZVFWFLSA-N	377.362	4.608	0	1	GJAF	
Cn1cc(-c2cc3ccccn3c2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cn1	587518480	JEEINIDGERFFOC-HSZRJFAPSA-N	397.478	4.925	0	1	GJAF	
Cc1cccc(-n2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)c1	587584020	YJHRPNUEIFEKGV-XUZZJYLKSA-N	398.418	4.589	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CCc1ccc2cnccc2c1	587587237	NATFJWUUSRRNRJ-GGAORHGYSA-N	397.430	4.903	0	1	GJAF	
CCc1[nH]c2ccc(S(C)(=O)=O)cc2c1-c1ccccc1Br	587649409	UPZVEWBBGIIFOQ-UHFFFAOYSA-N	378.291	4.563	0	1	GJAF	
COc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1Cl	587693189	IUBJPLFUCJLUKV-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccnc(C(F)F)c2)N1	587717810	MLEDHPWSINJRQW-XLFHBGCDSA-N	385.227	4.719	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCCc3cc(N)ccc32)N1	587743386	DPCLGVUMSUWREH-FKIZINRSSA-N	389.312	4.675	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cnccn3)cc2)N1	587771664	CESRTUWVBMHCRG-YUNKPMOVSA-N	398.279	4.669	0	1	GJAF	
Clc1ncc(Br)c2nc(COC/C=C/c3ccccc3)[nH]c12	587781331	TVRKKRDVWFQQJF-QPJJXVBHSA-N	378.657	4.604	0	1	GJAF	
CO[C@H](C)c1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587792182	LPIRRNHGFZPEFV-CRTZDJKQSA-N	378.285	4.919	0	1	GJAF	
COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1OC	587808797	QSRAXUYNUSEKMR-XTZNXHDOSA-N	394.284	4.537	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(O)c3ccoc3c2)N1	587828553	OGSPTORDLAZDLP-YYSFKGJASA-N	376.225	4.664	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nc(O)cc(C(C)C)n1	587866224	XUVVOUUHKOIUNZ-UHFFFAOYSA-N	392.381	4.576	0	1	GJAF	
O=C([C@@H]1Cc2ccccc2[C@]2(CCCc3sc(Cl)cc32)N1)C(F)(F)F	962770952	UEFJXSCQOABMJF-GUYCJALGSA-N	385.838	4.627	0	1	GJAF	
Fc1ccc(F)c([C@]2(c3ccccn3)c3c(F)cccc3C[C@H]3CCCN32)c1	963092052	JUENDPDVQWRHCU-HXOBKFHXSA-N	380.413	4.811	0	1	GJAF	
Cn1ncc([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1C1CC1	963832298	NQTMOMFQABDOEZ-HSZRJFAPSA-N	398.510	4.593	0	1	GJAF	
COc1ccccc1CCN1CCC(CCc2ccccc2OCCF)CC1	1857537420	QWCIESMZTCDLOR-UHFFFAOYSA-N	385.523	4.931	0	1	GJAF	
O=C(Cc1ccc(F)cc1)N[C@@H]1c2ccccc2CC[C@H]1OCc1ccccc1	61959085	PCQNPYHBHVZGBL-ILBGXUMGSA-N	389.470	4.757	0	3	GJAF	
Cc1ccc(C2=NOC3=c4ccccc4=CSC3=C2c2ccc(C)cc2)cc1	6522484	HJPAXZDUCZUQFK-UHFFFAOYSA-N	381.500	4.742	0	1	GJAF	
O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1ccc(-c2ccccc2)cc1	28572186	CWLSMMHXXFGJCA-UHFFFAOYSA-N	384.844	4.949	0	1	GJAF	
Nc1ccccc1NC(=O)c1ccc(CNc2nc3cc(Cl)ccc3o2)cc1	29037217	CTDCQJLZGINRKT-UHFFFAOYSA-N	392.846	4.928	0	1	GJAF	
O=C(O)c1cc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)ccn1	29136153	FBEONRPHHRQZPY-UHFFFAOYSA-N	398.418	4.917	0	1	GJAF	
O=C(O)c1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1	45349832	FJHXUNBFBWLDNG-UHFFFAOYSA-N	383.379	4.524	0	1	GJAF	
CN1CC[C@@]2(C)c3cc(OC(=O)Nc4cccc5ccccc45)ccc3N(C)[C@@H]12	49033105	NEHIIESVYLJUJD-VWNXMTODSA-N	387.483	4.820	0	1	GJAF	
COc1ccc(-c2nnc(-c3cc(Cl)ccc3Br)o2)c(F)c1	49052471	AYDMSHZMTHUMIV-UHFFFAOYSA-N	383.604	4.967	0	1	GJAF	
Nc1cc(-c2ccccc2)n(Cc2coc(-c3ccc(C(F)(F)F)cc3)n2)n1	72103238	YYSCSPPLGOYIRU-UHFFFAOYSA-N	384.361	4.854	0	1	GJAF	
Cc1cc2c(cc1-n1c(=O)[nH]c3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C	95587990	QVXMSGAPYDOJDY-UHFFFAOYSA-N	378.472	4.674	0	1	GJAF	
CCOP(=O)(OCC)[C@@H](NC(=O)c1ccccc1F)c1ccccc1F	103203747	LRVOBXLROXGORT-GOSISDBHSA-N	383.331	4.660	0	1	GJAF	
CN1CCC[C@@H]1CCN1CCSc2cc(NC(=N)c3cccs3)ccc21	113971969	IXAGWAZITAGGPU-MRXNPFEDSA-N	386.590	4.582	0	1	GJAF	
CSc1nn2cc(-c3nc4ccc(OCc5ccccc5)cc4o3)nc2s1	205961504	ADKYFFRLMMKTEJ-UHFFFAOYSA-N	394.481	4.900	0	1	GJAF	
CC(=O)O[C@H]1CC[C@H](Nc2nc(Nc3ccccc3)c3ccccc3n2)CC1	253685920	ILTWEJJNFNHNJJ-IYARVYRRSA-N	376.460	4.660	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1ccc(F)cc1OCC3	586988725	ORHWPFAPTMDOSE-UHFFFAOYSA-N	383.378	4.893	0	1	GJAF	
COc1cc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc(Cl)c1O	587045875	HYSPCKRGCLZYOB-UHFFFAOYSA-N	393.699	4.647	0	1	GJAF	
Fc1cc(Br)c2[nH]c([C@@H]3C=C(c4ccc(Cl)cc4)NO3)nc2c1	587076127	JGVYTLUZLABBIL-AWEZNQCLSA-N	394.631	4.735	0	1	GJAF	
CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc2c1	587083723	IAZISIBMAXZCEE-UHFFFAOYSA-N	397.887	4.739	0	1	GJAF	
COc1cccc(C(=O)Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1	587106164	GFSURYSVQQHTTH-UHFFFAOYSA-N	379.415	4.880	0	1	GJAF	
Fc1cc2nc(/C=C\c3cccc(I)c3)[nH]c2cc1F	587183989	NAOKYYOIUIAKKA-PLNGDYQASA-N	382.151	4.616	0	1	GJAF	
Cc1nc2[nH]c(-c3cccc(NC(=O)C(C)(C)C)c3)nc2cc1Br	587241677	GXAGBDUAGFGXML-UHFFFAOYSA-N	387.281	4.680	0	1	GJAF	
CCc1cnccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587342125	YZEMDSVNQAFQKY-FYYLOGMGSA-N	377.415	4.763	0	1	GJAF	
Cc1ccc([C@@H](O)[C@@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587404148	OFRMDACJLMCMPF-RPBOFIJWSA-N	387.479	4.788	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC[C@H]3CN(Cc4ccccc4)C[C@H]31)CC2=O	587485775	KIRZFKWNHAFTSG-NXQMDHLFSA-N	391.511	4.591	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCSCC3)s1)CC2=O	587494511	MECGEDFGGMKOCK-KRWDZBQOSA-N	389.542	4.666	0	1	GJAF	
Cc1c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2n1CC(=O)O	587516709	UTGWMTAREULQFV-OAQYLSRUSA-N	389.451	4.620	0	1	GJAF	
COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1Cl	587541574	FVBBUQSRNVPVCP-RXVVDRJESA-N	382.799	4.757	0	1	GJAF	
CC(C)Oc1ccccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587789617	CYXXRBAAXMSIFT-BUXKBTBVSA-N	378.285	4.999	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cc([C@H](N)N=O)ccc4[nH]3)cc2)cc1OC	587929079	PNTSVDPGLOMCHM-OAQYLSRUSA-N	388.427	4.638	0	1	GJAF	
CC[C@]1(c2ccc(OC(C)=O)cc2)c2cccc(F)c2CCN1[C@H]1CCSC1	962712256	QTIRTTNZLXWFAW-MBSDFSHPSA-N	399.531	4.768	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(C)cnc2NC(=O)C(C)(C)C)N1	962950700	HUFWMVAHHXKQHQ-VFNWGFHPSA-N	390.531	4.870	0	1	GJAF	
C[C@]12CCC3=C4CC[C@]5(C=C4CC[C@H]3[C@@H]1CCC2=O)NCCc1ccc(O)cc15	963341577	MMGMAOUXUAYMKS-FIKUDORNSA-N	389.539	4.939	0	1	GJAF	
O=C(N[C@H](CCN1CCCC1)c1ccccc1)c1ccc(-c2ccncc2)cc1	1857558285	RHLKDYGYAZQPER-XMMPIXPASA-N	385.511	4.706	0	1	GJAF	
O=C1CN(C2CCCC2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1	1911577224	ONGUXQUKVGCTHB-FQEVSTJZSA-N	385.305	4.735	0	1	GJAF	
O=C(CCc1ccccc1)c1c(O)cc(O)c(CC=Cc2ccc(O)cc2)c1O	2356472285	QNKCTBKZCHLQNV-UHFFFAOYSA-N	390.435	4.580	0	1	GJAF	
CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@H](C)CO[C@]3(C)CCC=C(C)C[C@H]4O[C@H]3[C@H]2[C@H]41	2356522410	GRBBMLGQMUNLFS-NKVOIFIPSA-N	390.564	4.909	0	1	GJAF	
O[C@@H]1CN2CCCCC=CCCC3=C[C@H]4CN5CCCC=CCCC[C@@](C2)([C@H]14)[C@@H]35	2356664341	RAKIOMSIKLAZMR-NQUGZWMISA-N	396.619	4.547	0	1	GJAF	
O=C(c1cc(Cl)ccc1F)N1CCC[C@@H](c2nc(-c3cccs3)no2)C1	201474397	AQZRVTKEVUPUGD-LLVKDONJSA-N	391.855	4.610	0	3	GJAF	
COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2-n2ccnc21	3927447	SWYFQJGWUBNZHT-KRWDZBQOSA-N	397.837	4.510	0	1	GJAF	
CCN(CC)C(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1	9433489	IYGZISPDPMJSJW-LEWJYISDSA-N	396.556	4.840	0	1	GJAF	
NCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1ccc2ccccc2c1	28825806	PMRPWVAMGOBPMS-UHFFFAOYSA-N	382.507	4.913	0	1	GJAF	
Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccccn1	28863050	TVAWFBREUZKKRV-GOSISDBHSA-N	397.526	4.818	0	1	GJAF	
O=C(Nc1nc(C(F)(F)F)co1)C1c2cccc(F)c2Oc2c(F)cccc21	40954619	CGHJVPSVHIGQSQ-UHFFFAOYSA-N	396.271	4.848	0	1	GJAF	
CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1	43194424	FSHWAYWSRSSJNF-OAHLLOKOSA-N	383.455	4.633	0	1	GJAF	
COc1ccccc1-c1nc2ccc(C(=O)O)cc2nc1-c1ccccc1OC	71294670	JVPXCHKJINIJFT-UHFFFAOYSA-N	386.407	4.679	0	1	GJAF	
O[C@@H](CSc1ccc(F)cc1)CN(Cc1ccccc1)Cc1ccccc1	84710466	ZBDBMDUMRLJFID-JOCHJYFZSA-N	381.516	4.981	0	1	GJAF	
CC(C)C[C@@H]1C[C@]2(CC[C@@]3(C(C)C)C[C@H]23)Oc2c(C=O)c(O)c(C=O)c(O)c21	104351592	DRQVGVASTZKOLP-DPVYHKBMSA-N	386.488	4.830	0	1	GJAF	endogenous,in-man
CC1(C)CCCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)C1	116232119	WFZHQPVGJAHSMC-UHFFFAOYSA-N	379.435	4.761	0	1	GJAF	
CC(=O)Nc1cc(C(=O)O)cc(NCc2ccccc2)c1Oc1ccccc1	169343289	LKXKGVRLIQOHIE-UHFFFAOYSA-N	376.412	4.748	0	1	GJAF	
CC(C)Oc1cc2nc([C@H](C)n3cc(Cl)cn3)[nH]c2cc1Br	587079254	IIPLQBQDZDSBOD-VIFPVBQESA-N	383.677	4.572	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3ccc(C(C)(C)C)cc3[nH]2)C(F)(F)C1	587132022	HHKNMJRIRAJHRM-ZDUSSCGKSA-N	379.451	4.830	0	1	GJAF	
Brc1cnc2[nH]c(CN(Cc3ccccc3)c3ccccc3)nc2c1	587192804	DLRXVZMIYVUWNP-UHFFFAOYSA-N	393.288	4.927	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cc4ccc(O)cc4oc3=O)nc3cccc1c23	587208655	DFFNGTYHLFGOCX-UHFFFAOYSA-N	391.382	4.925	0	1	GJAF	
NC(=O)Nc1ccc(-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)cc1	587244099	WVBKTEULSUXVDF-UHFFFAOYSA-N	388.271	4.758	0	1	GJAF	
CCN(CC)[C@@H]1CCCC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587339812	SWKIYPJDVRTIOV-CQOQZXRMSA-N	397.490	4.913	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(CCc1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O	587421872	MFEBVKXERKCPTL-JXFKEZNVSA-N	376.374	4.853	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc(Br)ccc1N)CC2=O	587457866	OLZMZIZOCXAXMI-IBGZPJMESA-N	390.277	4.570	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCc3c(OC)ccc(OC)c31)CC2=O	587482040	RBIBFJJROOSHMR-HSZRJFAPSA-N	382.456	4.559	0	1	GJAF	
O=C1C[C@H](c2c[nH]c3nccc(Br)c23)Oc2c1ccc1c2CCCC1	587499185	RUEVUMFZDYVFBA-QGZVFWFLSA-N	397.272	4.911	0	1	GJAF	
O=C1C[C@H](c2cccn3cc(Br)nc23)Oc2c1ccc1c2CCCC1	587500480	XDLASPTZGRDIKT-QGZVFWFLSA-N	397.272	4.682	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587511734	NDIPXWZWTZKYHC-MZNJEOGPSA-N	399.531	4.984	0	1	GJAF	
Cc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(F)c1F	587557329	MTBDNZFLZWLPJL-VGOFRKELSA-N	382.362	4.856	0	1	GJAF	
COc1cccc2[nH]cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c12	587587410	GPIWLNLQHJIFKS-NZQKXSOJSA-N	387.391	4.585	0	1	GJAF	
C[C@@H]1CCCN(CC(C)(C)[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C1	587760844	MDKZIFSWHDOATC-LPMFXHHGSA-N	397.376	4.922	0	1	GJAF	
COc1cccc(OCc2ccc(-c3nc4cc([C@@H](N)N=O)ccc4[nH]3)cc2)c1	587781122	PUGOREKVJYFJLL-NRFANRHFSA-N	388.427	4.541	0	1	GJAF	
COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)cc1	587784203	FLYZHFFBSKGMHF-NEPJUHHUSA-N	378.325	4.664	0	1	GJAF	
COc1ccccc1/C=C/[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587808980	PETCNHVNIDIPGM-IBYYOGEZSA-N	376.269	4.886	0	1	GJAF	
Cc1cc(C)c2c(c1)OCC[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587836920	YSPBXPLAQIYGQO-ZUOKHONESA-N	390.296	4.765	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncc(C(C)(C)C)s2)N1	587853122	KWENRXVUYKCKJW-BJOHPYRUSA-N	383.330	4.966	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(Cl)cn1C	587854294	DSAMVNQBBZBLOW-UHFFFAOYSA-N	398.677	4.936	0	1	GJAF	
Oc1ccc([C@@]2(c3ccncc3)c3ccsc3CCN2Cc2cccnc2)cc1	962998711	PRDNIAFYKYLWNU-XMMPIXPASA-N	399.519	4.594	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@@H]3c1ncc(-c2ccc(C)c(C)c2)o1	963061375	BNGLKMLBRLRLPM-QHCPKHFHSA-N	385.467	4.750	0	1	GJAF	
CC(C)C(=O)c1c(O)c2cc(F)cc(F)c2[nH]c1=Nc1ccc(F)cc1F	1857563317	NRIGAHIPRVWYCT-UHFFFAOYSA-N	378.325	4.501	0	1	GJAF	
COc1cc(Nc2ncc3c(n2)-c2ccccc2SC3)cc(OC)c1OC	1857767084	ODOYGARIJCTGDB-UHFFFAOYSA-N	381.457	4.519	0	1	GJAF	
O=C1CN(Cc2ccco2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1	1911581475	AWBGEBPJJOQSSQ-FQEVSTJZSA-N	397.272	4.586	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3c(OC)c(Cl)c(OC)c(Cl)c3O2)cc1	2356284245	TWDDLXSXMWFAMM-LBPRGKRZSA-N	383.227	4.726	0	1	GJAF	
COc1cccc(CNc2nc3cc(-c4cscc4C)sc3c(=O)n2C)c1	61925550	UTGGTNUDQSZOPX-UHFFFAOYSA-N	397.525	4.653	0	3	GJAF	
N[C@H](C/C=C(/c1ccc(F)cc1F)c1ccccc1-c1ccccc1)C(=O)O	28768573	MELCIKNELJLXGI-GSERBOKHSA-N	379.406	4.866	0	1	GJAF	
CCCCCC(=O)Nc1ccc2[nH]cc(Cc3ccc(C(=O)O)cc3OC)c2c1	29476366	VAZXNAOWNINWQN-UHFFFAOYSA-N	394.471	4.984	0	1	GJAF	
C[C@H]1CC[C@H](C)N1Cc1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2	66259180	KKFMRZKIVBGQGT-XQJJYNOISA-N	389.801	4.504	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1ccccc1)n2CC[C@@H]1CCCN1C	82186136	OTXAPRMGMHUOMA-IBGZPJMESA-N	392.551	4.580	0	1	GJAF	
CCCCCNc1ncnc2c1nc(C1CCCCC1)n2CCN1CCCCC1	82186497	JOVGWJUVNYPNFI-UHFFFAOYSA-N	398.599	4.962	0	1	GJAF	
Clc1ccc(NCc2cncn2CC2CCNCC2)cc1-c1ccccc1	96940280	STZZWJUFPVXWRG-UHFFFAOYSA-N	380.923	4.815	0	1	GJAF	
Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cn1	143959288	OBBHEQWFNSGHCN-IQGZWHSZSA-N	392.462	4.814	0	1	GJAF	
CCCOc1ccc(-c2nc3ccc(C4=NNC(=O)C[C@H]4CC)cc3o2)cc1	168895872	NQCWXXDYIINUFR-CQSZACIVSA-N	377.444	4.534	0	1	GJAF	
c1ccc(CCN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1	169329280	FIIZIYOETRCHTN-UHFFFAOYSA-N	391.540	4.883	0	1	GJAF	
C[S@](=O)c1cc(C(=O)O)cc(NCc2ccccc2)c1Oc1ccccc1	169341368	BUZACWUAQZMUQY-MHZLTWQESA-N	381.453	4.527	0	1	GJAF	
c1cc(N=c2[nH]c(-c3nc4ccc5ncccc5c4[nH]3)cs2)c2cccnc2c1	587017073	HTIFRYGYOZSEFP-UHFFFAOYSA-N	394.463	4.948	0	1	GJAF	
FC(F)(F)c1cnc2nc(-c3ccc(-c4ccc(Cl)nn4)cc3)[nH]c2c1	587084911	JEFWTZPZGSWAEE-UHFFFAOYSA-N	375.741	4.754	0	1	GJAF	
CCOC(=O)[C@H]1Cc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)[C@@H](C)C1	587097631	MSHAGPVXJKGOJG-LSDHHAIUSA-N	385.463	4.984	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3cc(-c4ccc(F)cc4)n(C)c3C)[nH]c2c1	587166190	OXJSYIKJCPXLNJ-UHFFFAOYSA-N	377.419	4.860	0	1	GJAF	
CCCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Br	587378665	WQLKZJFQROFCQC-SFHVURJKSA-N	390.277	4.835	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1F)([C@@H]1C[C@H]4CC[C@H]1C4)[C@@H](C2)C3=O	587428285	YTLSNYQOLQGHLV-HABYFMDASA-N	378.443	4.913	0	1	GJAF	
C[C@@H]1C(=O)Oc2ccc(Cl)cc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587501681	PWROESWSVFGVPX-IPQOISQHSA-N	382.843	4.635	0	1	GJAF	
CCOc1ccc(C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587595219	KFQQSZXXJQANEH-URXFXBBRSA-N	390.435	4.754	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1N1CCCC1	587598685	XYXKTAWRDSFIBQ-QPPBQGQZSA-N	387.435	4.695	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncc(C(F)(F)F)s2)N1	587722860	UICKGCHMNVYPFR-INWYIAFRSA-N	395.219	4.687	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCOc3cc(F)ccc32)N1	587736573	WKGGOXLDPJDIES-WLRWDXFRSA-N	394.259	4.678	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc([C@@H](C)N(C)C)c2)N1	587738514	AXDPDSPLPXQCQO-VFGMZZLHSA-N	391.328	4.834	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(COCc2ccccc2)N1	587801783	NLZUTKWDJDZURU-ORAYPTAESA-N	378.285	4.554	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H](C)CCCCC(=O)O)N1	587830632	VQBVJKVQESBZEN-FMTVUPSXSA-N	386.305	4.619	0	1	GJAF	
Cc1ccc2c(c1)[C@]1(CCCO2)N[C@H](C)Cc2cc(Br)c(F)cc21	587834818	MJCRATBOEVUKQG-ZUOKHONESA-N	390.296	4.847	0	1	GJAF	
Cc1c(Cc2nsc(=O)o2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12	1857564682	HCCIFUFGGXYTCH-UHFFFAOYSA-N	391.404	4.515	0	1	GJAF	
O=C(Cc1cnccn1)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12	1857756549	IXQFLXHIVABAFT-UHFFFAOYSA-N	378.435	4.959	0	1	GJAF	
CSc1ccccc1C(=O)[C@H]1CCCN(Cc2cnn(-c3ccccc3)c2)C1	13637034	NAVBYVMNDQAODN-IBGZPJMESA-N	391.540	4.689	0	3	GJAF	
COC(=O)c1ccc(C2=NO[C@@](C)(c3sc(-c4ccccc4)nc3C)C2)cc1	13660401	QEHUCFFOJIRCTI-JOCHJYFZSA-N	392.480	4.945	0	3	GJAF	
CC(C)n1cnc2c(NCc3ccccc3)cc(OCC3CCN(C)CC3)cc21	61949078	WJWHRNMNNGRXHH-UHFFFAOYSA-N	392.547	4.950	0	3	GJAF	
O=c1c(C23CC4CC(CC(C4)C2)C3)c(O)n(-c2ccccc2)n1-c1ccccc1	4425782	QWYDJZBKFVKECI-UHFFFAOYSA-N	386.495	4.802	0	1	GJAF	
O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc(Br)cc1	6506030	VGEPDSRTNAGLDS-UHFFFAOYSA-N	398.260	4.630	0	1	GJAF	
CN(CCCC(=O)c1ccc(F)cc1)CCC[C@H](O)c1ccc(Cl)cc1	13558992	HPSLEKSJWPSKRT-FQEVSTJZSA-N	377.887	4.888	0	1	GJAF	
COc1cc2ccccc2cc1C(=O)OC[C@@H]1CCN(Cc2ccccc2)C1	13755891	DQVBBLPRBXLLEL-LJQANCHMSA-N	375.468	4.527	0	1	GJAF	
O=C(COc1cccc(OCc2ccccc2)c1)c1ncc(-c2ccccn2)o1	14979930	WDRMYHSVWHYIDH-UHFFFAOYSA-N	386.407	4.577	0	1	GJAF	
CC1=CC[C@@]2(C(C)C)Oc3c(C=O)c(O)c(C(=O)CC(C)C)c(O)c3C[C@@H]2C1	15209958	KDIQXRIWYFCIKU-WNSKOXEYSA-N	386.488	4.825	0	1	GJAF	biogenic
Cc1cc(C)cc(-c2c(OC[C@@H]3CCCNC3)c3ccc(Cl)cc3[nH]c2=O)c1	26576986	XXHARMJRPKABJU-MRXNPFEDSA-N	396.918	4.844	0	1	GJAF	
Brc1cccc(Br)c1OCc1nc2ccccc2[nH]1	27990484	HEBAKGABDLREJQ-UHFFFAOYSA-N	382.055	4.667	0	1	GJAF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H](O)[C@]2(C)[C@@H](CO)C(CO)=CC[C@@H]21	40434087	SEUIOGOFKGESPD-PMVSDGGYSA-N	390.608	4.553	0	1	GJAF	
O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccccc3)c2)CC1	66112115	QQKYRHGJXBDBHG-UHFFFAOYSA-N	386.455	4.980	0	1	GJAF	
CCCOc1ccc(-c2cc(=O)c3ccccc3n2CCN2CCCCC2)cc1	66112757	YSNFRGQFXHVOHQ-UHFFFAOYSA-N	390.527	4.943	0	1	GJAF	
CCCCNc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2cccc(C)c2)n1	82145006	CTZUEKGJJCAUSW-PXNSSMCTSA-N	380.536	4.973	0	1	GJAF	
CCOc1ccc(-c2csc(N3CCC[C@H]3C(=O)NC3CCCCC3)n2)cc1	82195897	QQPLZKIHAMEAIR-FQEVSTJZSA-N	399.560	4.627	0	1	GJAF	
Cc1c(Cl)cccc1C(=O)N1CCC[C@@H](c2nc(-c3ccccc3)no2)C1	95588002	ZOIBMCBBEPCGEY-MRXNPFEDSA-N	381.863	4.718	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3c(OC)cc(OC)c(CC=C(C)C)c3O2)cc1O	238781127	UXCYCLZPAIYCPU-IBGZPJMESA-N	398.455	4.633	0	1	GJAF	
COc1ccc(NC(=O)Nc2cc([C@@H]3C[C@@H]3C)nn2Cc2ccccc2)cc1	299829087	SYTFCMROCOQUQX-HNAYVOBHSA-N	376.460	4.707	0	1	GJAF	
CN(C(=O)c1ccc(F)cc1)c1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2n1	299871383	YIGQOXLFHNPLQF-UHFFFAOYSA-N	385.402	4.522	0	1	GJAF	
COc1cc2nc(COc3ccc(Cl)cc3Br)[nH]c2cc1OC	586977237	JKDVQBKOBYTNLN-UHFFFAOYSA-N	397.656	4.575	0	1	GJAF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc(C(F)(F)F)ncc2[nH]1	587075600	JGUBKZJZLLGQMA-UHFFFAOYSA-N	377.757	4.791	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc(Br)ncc1F)CC2=O	587470208	FITYGXRTCOMOED-SFHVURJKSA-N	394.240	4.522	0	1	GJAF	
CCC[C@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607051	GZIOTTISVYQPAD-NFBKMPQASA-N	376.408	4.755	0	1	GJAF	
CC(C)c1cc(O)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587607867	IQLPZHKLCAGGMF-NFBKMPQASA-N	376.408	4.924	0	1	GJAF	
CCn1ncc([C@]2(C(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587765282	SFVNJFMUSIVDNH-BLVKFPJESA-N	394.332	4.547	0	1	GJAF	
CCc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587807315	MTDJTRGYCGSOCZ-WLRWDXFRSA-N	378.285	4.783	0	1	GJAF	
COc1c(C)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C	587808158	PJKCINIRPGOZHI-SGTLLEGYSA-N	378.285	4.837	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccccc1OC	587859511	XMZXHDZXRKNFII-UHFFFAOYSA-N	391.254	4.953	0	1	GJAF	
C[C@H]1CCCN1[C@H]1CC[C@H](c2ccc(N3CCC4(CCOCC4)C3=O)cc2)CC1	1772588336	FJZASKACEZGFHD-ONTIZHBOSA-N	396.575	4.731	0	1	GJAF	
CC1(C)CN(NC(=S)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2O1	1857599310	XOEIRACJPDFGRI-UHFFFAOYSA-N	382.316	4.872	0	1	GJAF	
COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1/C=C/CN(C)C	13766060	AAFLHUGZAQQWED-SNAWJCMRSA-N	387.483	4.584	0	1	GJAF	
COc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2-c1ccccc1	26004629	OBVDNWFVCACROJ-UHFFFAOYSA-N	387.391	4.733	0	1	GJAF	
CC[C@@H](C)c1cc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O	28469009	HAXQIXZGORUPQK-GFCCVEGCSA-N	380.444	4.748	0	1	GJAF	
NC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1	35259925	UDCOFTGPNZNXSW-UHFFFAOYSA-N	376.456	4.816	0	1	GJAF	
C[C@H](CO)[C@H]1CC[C@@]2(C)C3=CC[C@@H]4[C@](C)(CC[C@@H](O)[C@]4(C)C=O)C3=CC[C@]12C	38299047	MVGVXWVKGZLRRK-IJBRNTSBSA-N	386.576	4.680	0	1	GJAF	
CCCCCc1ccc(-c2cn(-c3ccc(O)c(C(=O)NCCC)c3)nn2)cc1	71316656	ZXTOBBHAUUZSBX-UHFFFAOYSA-N	392.503	4.512	0	1	GJAF	
CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@H]1c1ccc(O)c(OCC)c1	103345913	YSHRQMHIUFOHJH-FQEVSTJZSA-N	399.487	4.798	0	1	GJAF	
COc1ccc(C(=O)O[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	145087903	YGAKGXZVSWUANN-SFHVURJKSA-N	391.254	4.797	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=N)CC[C@]4(C)[C@H]3CC[C@]12C	148609336	RYXWOTWGMGJXLJ-QMDPGFMLSA-N	387.612	4.785	0	1	GJAF	
c1cc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)ccn1	473108883	POMBVMXDKDZTLK-UHFFFAOYSA-N	387.531	4.569	0	1	GJAF	
Cc1nn(-c2cccc(-c3nc4cc5c(cc4[nH]3)NC(=O)CC5)c2)c(C)c1Cl	587065279	NGXIGBITHYQJKG-UHFFFAOYSA-N	391.862	4.571	0	1	GJAF	
Cc1ccc2c3c(cc(-c4cnc5ccnn5c4C)nc13)-c1ccccc1C2=O	587097064	OBJVTFSXVKKLSR-UHFFFAOYSA-N	376.419	4.773	0	1	GJAF	
CCOC(=O)c1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cn1	587105689	DUGCKTWNNYUFQO-UHFFFAOYSA-N	380.403	4.685	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@](c2cccnc2)(C2CCC2)[C@@H]1c1ccc(F)cc1	587333993	DJRPDBBMALFCBY-ISKFKSNPSA-N	389.426	4.981	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@](Cc2ccccn2)(C2CC2)[C@H]1c1ccc(F)cc1	587341000	UZFAJGUTUZQQIV-UPVQGACJSA-N	389.426	4.677	0	1	GJAF	
COc1cc(Cl)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(Cl)c1OC	587376678	SXFBKXMOEJMHLU-ZDUSSCGKSA-N	382.243	4.608	0	1	GJAF	
COc1ccc(-c2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1OC	587399935	NRDFAHFKESOCBU-QFIPXVFZSA-N	389.451	4.968	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(C)cc(C)cc1-n1cccn1)CC2=O	587478662	SQUWXUSYBCUJKX-NRFANRHFSA-N	376.456	4.854	0	1	GJAF	
CCCn1nc(C)c(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587545073	GNWYWOBYZUDBFW-IERDGZPVSA-N	398.846	4.663	0	1	GJAF	
COc1ccc(CC[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587600049	KKCKRDIVYJMJAS-QPPBQGQZSA-N	390.435	4.754	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(Cl)(Cl)Cl)N1	587680982	JVRIELSSSITBOE-KBUNVGBDSA-N	375.496	4.708	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccnc3)o2)N1	587777751	JKWQIUWNUAXOSY-WLRWDXFRSA-N	387.252	4.867	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(C)(C)C)(C2CC2)N1	587814721	ILPUGMVHGGNROU-NSPYISDASA-N	382.317	4.733	0	1	GJAF	
Cc1cc(C(=O)O)cc(C)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587828065	RFWZFOXIJYXQBD-ADLMAVQZSA-N	392.268	4.527	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@H]2c1cccc(OC)c1OCC(C)C	963256195	BQOQWMSSCGMJSU-FQEVSTJZSA-N	375.896	4.627	0	1	GJAF	
CC(C)Cc1cc(C(=O)N(C)C[C@@H]2CCCN3CCCC[C@@H]23)c2ccccc2n1	2356762554	FCPMHKWASFZOJH-CYFREDJKSA-N	393.575	4.770	0	1	GJAF	
COc1cc2ncnc(Nc3cccc(-c4csc(C)n4)c3)c2cc1OC	13490840	RWNZPADZIFBAIW-UHFFFAOYSA-N	378.457	4.823	0	1	GJAF	
COc1ccc(C(=O)Nc2ccccc2Cl)cc1OC(=O)c1ccccc1	13736977	WRAUTEFNTDPVFU-UHFFFAOYSA-N	381.815	4.820	0	1	GJAF	
CCc1cccc(NC(=O)Nc2ccc(-c3c(C)oc4ncnc(N)c34)cc2)c1	36400209	PMBSIXYFBNTLCB-UHFFFAOYSA-N	387.443	4.987	0	1	GJAF	
O=c1[nH]c(=S)[nH]c(-c2ccccc2F)c1Cc1c(O)ccc2ccccc12	45498789	SMYWEQGDRLSZQL-UHFFFAOYSA-N	378.428	4.688	0	1	GJAF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C1CC1	64503559	TZXCPHUQPITAII-UHFFFAOYSA-N	382.464	4.766	0	1	GJAF	
O=C(C[C@@H]1COCC[C@H]1NC1CCC1)c1ccc(C(F)(F)F)cc1C1CC1	96170661	WRPHNNZBKJZRGK-AUUYWEPGSA-N	381.438	4.703	0	1	GJAF	
Cc1c(COc2ccccc2)oc2cccc(OCCNCc3cccnc3)c12	98083023	VFVCQCZZZCJETE-UHFFFAOYSA-N	388.467	4.884	0	1	GJAF	
COc1ccc(C)cc1NC(=O)OC1C[C@@H]2CCC[C@@H](C1)N2Cc1cccnc1	100080576	IBTNWXRLAFPZCZ-OALUTQOASA-N	395.503	4.533	0	1	GJAF	
CC[C@@]1(C(=O)NCCc2cc(Cl)c(Cl)s2)[C@@H](C)C1(Cl)Cl	103295274	KMAYJQNFSGZKSU-KRTXAFLBSA-N	375.148	4.934	0	1	GJAF	
FC(F)Oc1ccc(-c2nnc3cncc(Oc4ccc(Cl)cc4)n23)cc1	103303102	WXNPYOXFQUYIOI-UHFFFAOYSA-N	388.761	4.838	0	1	GJAF	
COc1cccc(-c2cc(C)c(C(=O)N(C)Cc3cccc(O)c3)s2)c1F	169351579	JVVLBENNFHXWCI-UHFFFAOYSA-N	385.460	4.849	0	1	GJAF	
COc1ccc(-c2cnc3snc(NC(=O)C4CCCCC4)c3c2)cc1OC	299818873	AYOYQYCMTQUYJP-UHFFFAOYSA-N	397.500	4.894	0	1	GJAF	
Ic1cccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12	586884479	QGBJBAAQQZWVQX-PXDYOCJYSA-N	378.257	4.635	0	1	GJAF	
O=C(c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1c(Cl)ccc(F)c1Cl	587132601	FIRLHNWZUHLOOW-UHFFFAOYSA-N	389.116	4.561	0	1	GJAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3cccc(I)c3[nH]2)c1	587161077	JQEWCGDIZXKDGC-RYUDHWBXSA-N	378.188	4.578	0	1	GJAF	
Fc1ccc(I)c(-c2cc3c4c(cccc4n2)CC3)c1	587213228	PNDZSTNJWJXGTL-UHFFFAOYSA-N	375.184	4.744	0	1	GJAF	
CC(C)(C)OC(=O)NC1(c2nc3ccc(C(C)(C)C)cc3[nH]2)CCC(O)CC1	587237750	VVKRKVBJSAKEJT-UHFFFAOYSA-N	387.524	4.515	0	1	GJAF	
C[C@@]1(c2cc(O)ccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337707	VOLQWNFENHCIGV-IRLDBZIGSA-N	382.362	4.650	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1nc3ccccc3n1C)(c1ccccc1)O2	587390279	LUICAFRCTCQUTK-RUZDIDTESA-N	397.478	4.567	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCC3(CCCN3Cc3ccccc3)CC1)O2	587402383	ZTMBNPCNYFWQDV-UHFFFAOYSA-N	390.527	4.890	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccn1-c1cccc(Cl)c1C)[C@@H](C2)C3=O	587421472	MJCFOUUYLOPSTG-OYHNWAKOSA-N	379.843	4.936	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(F)cc(Br)cc1Cl)[C@@H](C2)C3=O	587422519	FBDDWPGIOKHZEX-DYZYQPBXSA-N	397.627	4.739	0	1	GJAF	
CCCCCn1c([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)nc2ccccc21	587433392	XBGHJLYGZBPXHK-ZHRRBRCNSA-N	376.456	4.724	0	1	GJAF	
O=C1C[C@](c2ccc(O)cc2)(c2ccccc2O)Oc2c1ccc1c2CCCC1	587532606	LRLGMVWHBFDLCC-VWLOTQADSA-N	386.447	4.886	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2cc(F)ccc12	587570295	OFFXTTSCFFKYCB-DENIHFKCSA-N	375.355	4.716	0	1	GJAF	
CCOC(=O)c1c([C@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]c2cc(F)ccc12	587637262	YZNFCAOLIINYPJ-ZDUSSCGKSA-N	390.455	4.598	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(Cl)ccc32)N1	587703276	XRJXTCFIHIQRKF-MGNBDDOMSA-N	380.688	4.966	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnc(C(F)(F)F)c2)N1	587719338	LBJYZHWYXBUEAG-VXJOIVPMSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3ccc(F)cc32)N1	587729938	IIVKLCRJNHPYRL-WLRWDXFRSA-N	378.260	4.841	0	1	GJAF	
CCCCn1nc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C	587763292	JDZYWHDCKXVAPT-ADLMAVQZSA-N	380.305	4.517	0	1	GJAF	
COc1ccc(CC[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587772488	NZZOQXBFMJFZIY-BDJLRTHQSA-N	393.300	4.508	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3ncccc3c2)N1	587776940	FFXCANSNWMIJDI-FKIZINRSSA-N	385.280	4.934	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc3ncoc23)N1	587778843	QYKROQBBLNRJHL-XTZNXHDOSA-N	375.241	4.527	0	1	GJAF	
COc1cccc(-c2cc(O)n(-c3cc(F)c(Br)cc3F)c2O)c1	587943870	QWQDIHNZQRXGEB-UHFFFAOYSA-N	396.187	4.605	0	1	GJAF	
COc1ccc2c(c1)[C@](CCC(=O)O)(c1ccc(C)cc1C)N(C(C)C)CC2	962089463	JNMALAHUCXVLMW-DEOSSOPVSA-N	381.516	4.687	0	1	GJAF	
Cc1ccnc2c1CCN[C@]2(c1ccc(Cl)c(Br)c1)C1CC1	963064706	CDLJVLDLRKTWCN-SFHVURJKSA-N	377.713	4.605	0	1	GJAF	
O=C(c1cccc2ccccc12)n1nc(OCCN2CCCCC2)c2ccccc21	1857561416	RXBIWKXLAGLALA-UHFFFAOYSA-N	399.494	4.743	0	1	GJAF	
O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3cc(-c4ccccc4)ccc3n2c1	1857567194	UMJFWSCTEFKTJU-DEOSSOPVSA-N	395.506	4.584	0	1	GJAF	
Brc1ccc(-c2ccc3c(n2)CCCN3Cc2ccccn2)cc1	199727007	HXMOPEIXUGPDBQ-UHFFFAOYSA-N	380.289	4.859	0	3	GJAF	
CCCC[C@H](CC)CN(CCS(=O)(=O)O)C(=O)OC[C@H](CC)CCCC	5822073	SKGWNZVJQSBJEX-ZWKOTPCHSA-N	393.590	4.746	0	1	GJAF	
Oc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCC[C@@H]1CCCNC1	13780296	WZNIGKOEGIWAPO-INIZCTEOSA-N	399.922	4.754	0	1	GJAF	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)cc1[C@@H](OC(C)=O)CC2	29467039	BXINIPGYMICARI-KRWDZBQOSA-N	388.485	4.652	0	1	GJAF	
CC1CCN(C(=O)c2ccc3cc(OC4CCN(C(C)C)CC4)ccc3c2)CC1	38279657	YHGNRINQDQUNFR-UHFFFAOYSA-N	394.559	4.964	0	1	GJAF	
Nc1ccc(NS(=O)(=O)c2ccccc2)cc1-c1c(O)ccc2ccccc12	40421878	NDHUHYIQZFJDLL-UHFFFAOYSA-N	390.464	4.595	0	1	GJAF	
O=S(=O)(c1ccc(Cl)cc1)N1N=C2CCCC[C@@H]2[C@H]1c1ccc(F)cc1	43019411	JRVPXZXUVWFKBZ-PKOBYXMFSA-N	392.883	4.771	0	1	GJAF	
COc1cc(OC)c2c(=O)cc(/C=C/c3ccc(Br)cc3)oc2c1	43075901	XJIWOWQNQZRFIO-VMPITWQZSA-N	387.229	4.743	0	1	GJAF	
O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1cnccn1)c1ccc(Cl)cc1	72184870	XVPDBCXWMNGLBB-KRWDZBQOSA-N	391.780	4.668	0	1	GJAF	
Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1cc(Cl)ccc1Cl	95565452	GRQBQBDMRPXQIH-UHFFFAOYSA-N	388.298	4.655	0	1	GJAF	
Clc1cnc(NC2CCNCC2)cc1-c1cccc(NCc2ccccc2)n1	169703667	OPCXUUVORVDZSL-UHFFFAOYSA-N	393.922	4.573	0	1	GJAF	
CC(=O)c1ccc(OCc2cc(C)ccn2)c(-c2ccc3c(c2)CCNCC3)c1	205440063	WKOPXQDBHIAXLC-UHFFFAOYSA-N	386.495	4.527	0	1	GJAF	
CN1CCN(C(=O)c2cc(C34CC5CC(CC(C5)C3)C4)c3ccccc3c2)CC1	299870189	VZJPAWJBDAIUTB-UHFFFAOYSA-N	388.555	4.695	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	586917036	QWEWZVVGZLTIGV-AUUYWEPGSA-N	392.352	4.937	0	1	GJAF	
Brc1ccc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2c1	587006616	JWQKMJAAQCLOQZ-UHFFFAOYSA-N	392.054	4.631	0	1	GJAF	
FC(F)(F)C(F)(F)c1cc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2cn1	587080801	PVCXAXDJLUMBDC-GFCCVEGCSA-N	389.711	4.942	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H]2c3nc4cccc5c4c(c3[C@H]2C1)-c1ccccc1C5=O	587107439	RRKMMNUXFYLMKX-DLBZAZTESA-N	398.462	4.878	0	1	GJAF	
CN1CCN(c2ccc3nc(-c4cccc(-c5ccccc5F)c4)[nH]c3c2)CC1	587153457	RQPQYGSOYLHBIA-UHFFFAOYSA-N	386.474	4.788	0	1	GJAF	
Cc1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2n1	587165547	CZTXPSAQDKOPOM-UHFFFAOYSA-N	398.445	4.743	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(Cl)c(Cl)nc2[nH]1)C(C)(C)C	587203712	HETLOGNJNQYYOY-LLVKDONJSA-N	387.311	4.747	0	1	GJAF	
COc1cccc2c1[C@]1(CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587352509	ORUIUVTUWGAJPI-VWNXMTODSA-N	390.410	4.741	0	1	GJAF	
COc1cccc(-c2cc(CCN3CCOCC3)nc3c2oc2ccccc23)c1	587362907	JJYPCUFYMXXRDH-UHFFFAOYSA-N	388.467	4.531	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Sc3nc4ccccc4[nH]3)o1)O2	587411335	SUCKOZQOYYMUNB-SFHVURJKSA-N	391.452	4.904	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OCC=C(C)C)c(OC)c1)[C@@H](C2)C3=O	587444223	SGLAVKXGJCTHTI-SBUREZEXSA-N	380.440	4.538	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cccc3c1OC(F)(F)O3)CC2=O	587467339	SWXJZHCWQCGTRG-IBGZPJMESA-N	376.355	4.547	0	1	GJAF	
C[C@@]1(c2ccc(Br)c(N)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587498936	KGAKVVVYJKGBSP-FQEVSTJZSA-N	386.289	4.791	0	1	GJAF	
O=C1C[C@@H](c2cnn(-c3ccc(Cl)cc3)n2)Oc2c1ccc1c2CCCC1	587499370	IOJXXRIHZJRKSA-FQEVSTJZSA-N	379.847	4.506	0	1	GJAF	
O=C1C[C@H](c2cc(Br)ncc2F)Oc2c1ccc1c2CCCC1	587505304	IESWWYTYMKNNHI-MRXNPFEDSA-N	376.225	4.569	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)cncc1Cl	587554858	YBLBHOHNRBPURZ-QFBILLFUSA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1-n1cccc1	587580818	ZLKILBVJZDVKEM-ZJSXRUAMSA-N	383.403	4.886	0	1	GJAF	
Cc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(F)c1F	587715446	CQOWNUVTEGCYMI-XTZNXHDOSA-N	384.239	4.973	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3cc(F)c(F)cc32)N1	587731032	JOLIWFKAWSNGEL-LZVRBXCZSA-N	382.223	4.590	0	1	GJAF	
Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1C1CC1	587752350	RJDDPKDYYFHVNL-DGIBIBHMSA-N	377.301	4.965	0	1	GJAF	
CCn1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C(C)C)n1	587764492	QGWQLYYMMOIISD-ADLMAVQZSA-N	380.305	4.552	0	1	GJAF	
C[C@H](Oc1ccccc1O)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587790169	FVPOPBWMYBFODT-UYSIFFEZSA-N	394.284	4.511	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2C(c2ccco2)(c2ccco2)N1	587829416	QTCRMWIBBLZPRQ-NSHDSACASA-N	376.225	4.600	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](C)Oc3ccccc32)N1	587849160	JWDVNAHZERKJBJ-AVCJSFLBSA-N	376.269	4.537	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(Cc2c(OC)cc(C)cc2OC)N1	962954103	XIDYIQSBONVBEG-GYCJOSAFSA-N	378.516	4.876	0	1	GJAF	
C[C@@H]1C[C@H]2C[C@]3(C[C@H]2C1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc13	963192067	YGOCPHDLNWGAAX-BLBCOPEYSA-N	387.829	4.609	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]12C=CN(CC(C)=O)c1ccc(OC)cc12	963232150	CWIINQQODORRAI-AVRWGWEMSA-N	390.527	4.518	0	1	GJAF	
c1ccc(Oc2ccc(-c3noc(-c4ccc(C5=NCCN5)cc4)n3)cc2)cc1	1857553907	FHHHAHJRCJIUIR-UHFFFAOYSA-N	382.423	4.546	0	1	GJAF	
Oc1ccc(CCNCc2c(-c3ccc(Cl)cc3)nc3sccn23)cc1	1857621252	VBPVUIWFTQBELO-UHFFFAOYSA-N	383.904	4.754	0	1	GJAF	
O=C(c1ccc(F)cc1Cl)N1CCC[C@@H](c2nc(-c3cccs3)no2)C1	201474481	LTZRTTZHFJDXMY-LLVKDONJSA-N	391.855	4.610	0	3	GJAF	
COc1cccc([C@@H]2c3cc4c(cc3N=C3CC(C)(C)CC(=O)[C@@H]32)OCO4)c1	17993597	PFCACJPVFGVKCF-FGZHOGPDSA-N	377.440	4.647	0	1	GJAF	
Fc1ccc([C@H]2NCCO[C@@]23CC[C@@H](c2cccc(C(F)(F)F)c2)CO3)cc1	26566902	XPLBDFVPBOIMJN-NSISKUIASA-N	395.396	4.796	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2Oc2ccccc2)O1	29409009	OJTHMHWHGOIVPG-ZNTRNPIHSA-N	379.239	4.865	0	1	GJAF	
CCOC(=O)[C@@H](C(C)C)N1C(=O)[C@@H](C)S[C@@H]1c1ccc(-c2ccccc2)cc1	40475259	LHUSIXKOKHBCOS-BSLALVQMSA-N	397.540	4.904	0	1	GJAF	
O=C(CCc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccnc1	45351943	ZJEONUYLNRRHHO-RUZDIDTESA-N	381.479	4.670	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)NCC2CCCCC2)c(-c2ccc(F)cc2)n1	82139467	VCTGUCWPKDMOSG-OAHLLOKOSA-N	384.499	4.803	0	1	GJAF	
COc1cccc(NC[C@H](Cn2c3ccccc3c3ccccc32)OC(C)=O)c1	96938597	JKSVLGJFGBQLPX-HXUWFJFHSA-N	388.467	4.847	0	1	GJAF	
Clc1ccc2c(NCCCNc3ccnc(N4CCCCC4)n3)ccnc2c1	103260203	QBKYEWYSJJNGEU-UHFFFAOYSA-N	396.926	4.583	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(C[S@@](=O)C(c3ccccc3)c3ccccc3)nc12	586957732	AXVFWZZKYLAIQA-HHHXNRCGSA-N	395.915	4.958	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c2c1	587111276	CHVWCZVZUAPSPN-UHFFFAOYSA-N	399.372	4.903	0	1	GJAF	
Fc1c(F)c(F)c(/C=C/c2nc3cc(Br)cnc3[nH]2)c(F)c1F	587131760	CDIUSUAIZZOJIJ-OWOJBTEDSA-N	390.109	4.586	0	1	GJAF	
Fc1c(F)c(F)c(/C=C\c2nc3c(Br)ccnc3[nH]2)c(F)c1F	587132269	OUXAIEAWLFQQQB-UPHRSURJSA-N	390.109	4.586	0	1	GJAF	
C[C@@]1(c2ccc(F)cc2N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336447	QFFKYEBINUEOMI-UNMCSNQZSA-N	381.378	4.527	0	1	GJAF	
C[C@]12CC(=O)C[C@@]1(C)C[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587349600	GHIBZSPRTPSPKO-CAUSLRQDSA-N	394.442	4.798	0	1	GJAF	
C[C@@H]1COc2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587356561	KDLSPGPOIXVBGR-QQFWFLOESA-N	390.410	4.814	0	1	GJAF	
Cc1ccc([C@H](O)[C@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587404147	OFRMDACJLMCMPF-LOSJGSFVSA-N	387.479	4.788	0	1	GJAF	
CC(C)CCN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587518247	DIUXNYHHOUUESY-RUZDIDTESA-N	389.495	4.819	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1Cc1ccc(F)cc1Cl	587567136	FDDBAQWUDQFZNT-MOPGFXCFSA-N	384.790	4.758	0	1	GJAF	
Cc1ccc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nc1	587578533	RCZUFHOWYJXSMK-QPPBQGQZSA-N	398.418	4.589	0	1	GJAF	
CC1(C)Cc2occc2[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587614276	BSWQRLNDQVMMIP-CVDCTZTESA-N	376.408	4.815	0	1	GJAF	
COc1ccc(C)cc1C(=O)CCc1nc2ccc(Br)c(C)c2[nH]1	587786533	HGRBUYKCHCBGMW-UHFFFAOYSA-N	387.277	4.766	0	1	GJAF	
CC(C)Oc1ccccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587798413	ZXNFIQKIKGLYST-BUXKBTBVSA-N	378.285	4.999	0	1	GJAF	
C[C@H]1C[C@H]1c1ncc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)s1	587851906	DCNQOCNTMCSNOM-NUARIENTSA-N	381.314	4.792	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cc(C(F)(F)F)ccn1	587860879	HTIBCSJVNDTAPB-UHFFFAOYSA-N	387.283	4.981	0	1	GJAF	
COc1cc(C2(c3nc4cc(Br)cc(F)c4[nH]3)CC2)ccc1C	587928165	ZJQWKPVMMUHDOZ-UHFFFAOYSA-N	375.241	4.861	0	1	GJAF	
COc1ccc(-c2cnc3c(NC(=O)c4ccccc4)snc3c2)cc1OC	653771318	HUVNXBZVUCRXTO-UHFFFAOYSA-N	391.452	4.628	0	1	GJAF	
CCOc1ccc([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1F	962711844	QBMLEMSJWPWUIX-QVKFZJNVSA-N	375.484	4.817	0	1	GJAF	
COc1cccc(-c2cc3c(Nc4ccc(OC)c(OC)c4)nccc3[nH]2)c1	82082862	DMMCUVSBWFDMDY-UHFFFAOYSA-N	375.428	4.999	0	3	GJAF	
CCN(CC)C(=O)/C=C(\C)c1ccc(O[C@H](C)c2ccccc2)c(CC(=O)O)c1	1488491	YSTJLGVOFZOMFL-UWXVCKHVSA-N	395.499	4.725	0	1	GJAF	
CCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21	1545447	NJXHWJBPZDZTSA-UHFFFAOYSA-N	388.552	4.858	0	1	GJAF	
CCC(=O)Nc1ccc(NC(=S)Nc2cc(Cl)c(OC)cc2OC)cc1	3607109	VUCITSDGTPXZNA-UHFFFAOYSA-N	393.896	4.515	0	1	GJAF	
O=C(OCc1ccc(CN2CCOCC2)o1)[C@@H](c1ccccc1)C1CCCCC1	13602017	SVBQIKYBGIPVLM-QHCPKHFHSA-N	397.515	4.519	0	1	GJAF	
NCCCN1CCCCN2CCCC[C@@H]2CCCCCCCCCCC1=O	14613126	HDBGIAZFRILRHP-QFIPXVFZSA-N	379.633	4.713	0	1	GJAF	biogenic
O[C@@H](CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1	20462266	GNRPHCIICDRMRL-VWLOTQADSA-N	386.539	4.517	0	1	GJAF	
Cc1ccc(-n2cnnc2SCc2nc3cc(F)c(F)cc3[nH]2)cc1Cl	30794355	YOKVQWBKYBJFPW-UHFFFAOYSA-N	391.834	4.676	0	1	GJAF	
COC(=O)[C@@H]1C[C@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@@H]2N(C)C1	40373742	XZGFPVWYZKSGAV-AGHHOFFYSA-N	380.532	4.670	0	1	GJAF	
OC1(c2ccc(Br)cc2)CCN(Cc2coc3ccccc23)CC1	53226379	MBYOOAKPAWQCID-UHFFFAOYSA-N	386.289	4.679	0	1	GJAF	
O=C1c2cc(N3CCCC3)ccc2N[C@H](Cc2ccccc2)N1c1ccc(O)cc1	72113275	ZWYDOGMGFXTOGL-DEOSSOPVSA-N	399.494	4.634	0	1	GJAF	
c1ccc(-n2cc(-c3ccnc4cc(OCCN5CCCC5)ccc34)cn2)cc1	84619127	IRJOLKVSPWBQMN-UHFFFAOYSA-N	384.483	4.562	0	1	GJAF	
c1ccc2c(c1)Nc1ncccc1-n1c(-c3ccc(CN4CCCC4)cc3)nnc1-2	96173995	UXBTULHTQGYCAV-UHFFFAOYSA-N	394.482	4.649	0	1	GJAF	
Nc1sc(-c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCOCC1	103144131	XLXZIUDYPPGFDJ-UHFFFAOYSA-N	398.915	4.790	0	1	GJAF	
COC(=O)c1ccccc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1	145197553	FQSWWDFZQPGVKT-UHFFFAOYSA-N	396.443	4.552	0	1	GJAF	
CC1=C(c2nc(-c3ccc(C)cc3)cs2)[C@H](c2cccc(O)c2)NC(=O)N1	145335423	RFOILBXTIMXUOT-IBGZPJMESA-N	377.469	4.609	0	1	GJAF	
CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H]2[C@H]1CC[C@@H](/C(C)=C1/CCCC1(C)C)C2(C)C	238772183	KPMIZZYWCUSJAL-DDLMPRKBSA-N	392.536	4.990	0	1	GJAF	
C[C@@H]1CCCN1[C@H]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1	299845563	HRBZUPUFDRNIMJ-IERDGZPVSA-N	383.923	4.655	0	1	GJAF	
Fc1cc(C(F)(F)F)c2[nH]c(-c3cnn4cccc(Br)c34)nc2c1	587006652	MTAHDSHZYNWUIF-UHFFFAOYSA-N	399.145	4.798	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc(Cc4sc(C)nc4C)[nH]c3c2)cc1	587011111	CTHLEOJNMULVAU-UHFFFAOYSA-N	393.468	4.806	0	1	GJAF	
COc1ccc2nc(-c3nc4ncc(Br)c(Cl)c4[nH]3)sc2c1	587035952	XULQXJGPOSQVOA-UHFFFAOYSA-N	395.669	4.659	0	1	GJAF	
FC(F)(F)c1cc(Cc2nc3cc4c(cc3[nH]2)OCO4)cc(C(F)(F)F)c1	587110053	MEASYRYZLUGHFH-UHFFFAOYSA-N	388.267	4.920	0	1	GJAF	
Cc1ccc(/C=C/c2nc3cccc(I)c3[nH]2)cc1F	587146603	SEYISGJOUZPPIU-BQYQJAHWSA-N	378.188	4.785	0	1	GJAF	
Cc1cc(OCc2cc3c4c(cccc4n2)CC3)c2c3c(c(=O)oc2c1)CCC3	587215644	KZOKPHCPQCDLKN-UHFFFAOYSA-N	383.447	4.816	0	1	GJAF	
COc1cc(Cl)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(Cl)c1OC	587376662	SXFBKXMOEJMHLU-CYBMUJFWSA-N	382.243	4.608	0	1	GJAF	
CCOC(=O)c1[nH]c2ccc(CC)cc2c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587397995	ZQCUJQNLKZNQAP-LJQANCHMSA-N	392.455	4.504	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(Cc2ccccc2)C(C)(C)C1	587475148	JSABKZYARPAFDS-DEOSSOPVSA-N	379.500	4.733	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCN(c3cc(C)cc(C)c3)CC1)CC2=O	587475864	QLVQYPHKAUTXJA-UHFFFAOYSA-N	379.500	4.966	0	1	GJAF	
COC[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587547201	LCPLLJBHGUHINP-SIKLNZKXSA-N	396.826	4.549	0	1	GJAF	
CCOc1cccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587596790	OXWSVMHIFQEMBD-OFNKIYASSA-N	376.408	4.668	0	1	GJAF	
CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1F	587714269	DXTDDUVZMKZRDK-YPMLDQLKSA-N	382.248	4.750	0	1	GJAF	
CC[C@]1(c2ccc3c(c2)CCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21	587834227	KGOOMYAPHSGHQU-FKIZINRSSA-N	390.296	4.711	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1c(F)cccc1F	587865315	UKKAFWGFSVLJKH-UHFFFAOYSA-N	396.315	4.934	0	1	GJAF	
Fc1cccc2c1CCN([C@H]1CCSC1)[C@@H]2c1c(Cl)nc2ccccn12	962694738	DZKJFGSVPMFGRS-UGSOOPFHSA-N	387.911	4.580	0	1	GJAF	
CCCCCc1ccc([C@]2(C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1	963227047	FIRHZPBDKZKPJY-NOZRDPDXSA-N	388.511	4.830	0	1	GJAF	
CO[C@@H]1Cc2ccccc2C2(CCC(NC3CCc4ccccc4CC3)CC2)O1	1857630751	LLKJOBMNGQUGKE-DHWVBAGJSA-N	391.555	4.907	0	1	GJAF	
C=CC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1	13671593	BYJCHKAVUQQEQZ-UHFFFAOYSA-N	377.206	4.944	0	1	GJAF	
Cc1c(-c2cccc(Cl)c2)[nH]c(=O)n1C1CCN(Cc2ccccc2)CC1	13799200	UUTGTTDZMUFZGA-UHFFFAOYSA-N	381.907	4.642	0	1	GJAF	
O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccccc3)c3ccccc23)C1	14946232	QDFMACRGINWYFW-UHFFFAOYSA-N	382.463	4.594	0	1	GJAF	
CC(C)(CCCN1CCC[C@@H](c2ccccc2)C1)S(=O)(=O)c1ccccc1	28571165	OSLJYKCMMISVMB-OAQYLSRUSA-N	385.573	4.899	0	1	GJAF	
COc1ccc2c(c1)c(C(C)(C)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	38496288	LCGGQBTZVLWZNZ-UHFFFAOYSA-N	385.847	4.662	0	1	GJAF	
Nc1ncnc2c1N=C1c3ccccc3CC[C@H]1[C@H](c1ccc(Cl)cc1)N2	53242960	JWKUYYITOSCAPW-IRXDYDNUSA-N	375.863	4.562	0	1	GJAF	
Brc1ccc(CSc2nnnn2-c2cccc3ccccc23)cc1	71259259	FSXCYKFSDYXPNN-UHFFFAOYSA-N	397.301	4.870	0	1	GJAF	
CCOC(=O)CCCOc1cc(OC)ccc1-c1cc(-c2ccccc2)no1	71280820	HNERFVUOTXSSHP-UHFFFAOYSA-N	381.428	4.739	0	1	GJAF	
CC(C)n1nc(-c2ccc(OCCCN3CCCC3)cc2)c2sccc2c1=O	72127597	YUYZKTMOTGXDDD-UHFFFAOYSA-N	397.544	4.571	0	1	GJAF	
Cc1ccc(CN[C@@H](CC(C)C)c2nc(C(C)C)c(N3CCOCC3)o2)cc1	72183479	PCLDSDQQTXLJGM-FQEVSTJZSA-N	385.552	4.820	0	1	GJAF	
Cc1ccc(Oc2cncc(NCc3ccco3)n2)c(-n2nc3ccccc3n2)c1	82068744	PEWMLWMFDFVJBB-UHFFFAOYSA-N	398.426	4.516	0	1	GJAF	
COCCCNc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2ccco2)n1	82165361	UNVSLMRTSGWSSK-UHFFFAOYSA-N	392.484	4.976	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)N(CC)Cc2cccc(C)c2)c(-c2ccco2)n1	82216561	OSDBCLMOBLDPPB-QGZVFWFLSA-N	392.503	4.918	0	1	GJAF	
C[C@@]12CCCC(COC(=O)c3ccc(Cl)cc3)=C1C(=O)O[C@H]2c1ccoc1	103206705	CWEBIGGKOWHSLS-GHTZIAJQSA-N	386.831	4.875	0	1	GJAF	
Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3CC3CCCCC3)cc12	148240535	PJUUSGKQACYURU-UHFFFAOYSA-N	386.503	4.575	0	1	GJAF	
Fc1cc2[nH]c([C@@H]3CCCN3Cc3ccc(Cl)cc3)nc2cc1-n1cccn1	587073462	JHIKDKWXLHZRQU-IBGZPJMESA-N	395.869	4.878	0	1	GJAF	
Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2ccc(CCO)cc2[nH]1	587121638	ISJXZGTVSDFKJW-UHFFFAOYSA-N	387.361	4.520	0	1	GJAF	
Cc1cc2[nH]c([C@H](C)n3nc(C(F)F)c(Cl)c3C(F)F)nc2c(C)n1	587128433	ABJUULFLQLFQBA-ZETCQYMHSA-N	375.757	4.909	0	1	GJAF	
Cc1cc(Br)c2[nH]c(Cn3cc(-c4ccc(F)cc4)cn3)nc2c1	587165491	XHUBHTVELHYWTB-UHFFFAOYSA-N	385.240	4.685	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(C=COc3cc(F)ccc32)[C@H]1c1ccc(F)cc1	587330934	GHRUMCOFQPUSCC-JTHBVZDNSA-N	392.357	4.831	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1cc[nH]c1)(c1cccc4ccccc14)[C@@H](C2)C3=O	587439403	VJROTZGPPDJQPV-OFVILXPXSA-N	381.431	4.868	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(C[C@@H](c4ccccc4)Oc4ccccc41)[C@@H](C2)C3=O	587455905	QYSFOHAAOPRAOK-KIVTUJJHSA-N	384.431	4.862	0	1	GJAF	
O=C1C[C@@H](c2cnn(Cc3ccc(F)cc3)c2)Oc2c1ccc1c2CCCC1	587510863	XWKHTRHWYJCYHJ-QFIPXVFZSA-N	376.431	4.656	0	1	GJAF	
CC[C@@]1(C)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(N)ccc2O1	587511846	SMYOESHLQVHEAM-ZEQRLZLVSA-N	377.484	4.960	0	1	GJAF	
CCOC(=O)Cc1cccc(CC[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587521652	DSLHEBOVKUZEDT-FQEVSTJZSA-N	392.495	4.638	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Br)cc1	587544310	KFPVEFFAGKLKNM-XLIONFOSSA-N	397.224	4.858	0	1	GJAF	
Cc1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C)ccc1Br	587648839	MIHFRDBFFBBHDE-UHFFFAOYSA-N	378.291	4.618	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C(F)(F)F)ccn2)N1	587710511	DEDCINWHMHSBSB-VXJOIVPMSA-N	389.190	4.626	0	1	GJAF	
COc1ccc(CC[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F	587724729	LSNHMTCHXSRMOA-VOJFVSQTSA-N	396.275	4.944	0	1	GJAF	
CC(C)n1nc(C2CC2)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587767286	XYHBSLNGKBBQLF-JEOXALJRSA-N	392.316	4.867	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587803044	VQRCCELXUZSAQJ-BLVKFPJESA-N	378.285	4.919	0	1	GJAF	
O=C1c2ccccc2C(=O)N1Nc1nc(-c2ccc(Cl)cc2Cl)cs1	653704178	HXSGXRQLKHRBGT-UHFFFAOYSA-N	390.251	4.740	0	1	GJAF	
CC(C)=C[C@@H]1Cc2c(ccc3c(Cc4c(O)c(C)c(C)oc4=O)cccc23)O1	1857578856	SFXAJMQGJONANJ-QGZVFWFLSA-N	376.452	4.976	0	1	GJAF	
CCC(C)(C)c1ccc(OCCCCN2CCN(c3ccccn3)CC2)cc1	1857748562	KPOJGROPYXYPHS-UHFFFAOYSA-N	381.564	4.750	0	1	GJAF	
CC1=C[C@H](CNC2CCN(C)CC2)[C@@H](C(C)C)C[C@@H]1Cc1nc2ccccc2[nH]1	2356302091	LTTQDJIJRUAKOZ-KCZVDYSFSA-N	394.607	4.644	0	1	GJAF	
C[C@H]1CCc2sc(NC(=O)c3ccc(-c4ccccc4)cc3)c(C(N)=O)c2C1	4071906	ROCURCZDYQKMBB-AWEZNQCLSA-N	390.508	4.891	0	1	GJAF	
CCOc1ccc(Cl)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(Cl)cn2)c1F	6411234	GQMFTUBBCVWGHH-PWSUYJOCSA-N	384.238	4.604	0	1	GJAF	
COc1cc(-c2nc(NCc3ccco3)c3ccccc3n2)cc(OC)c1OC	8660918	KCGXETBXFHJDJF-UHFFFAOYSA-N	391.427	4.528	0	1	GJAF	
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@@H]1CC[C@@H](O)C1	26274244	UJWXPHLWGVGIBB-IAGOWNOFSA-N	386.455	4.559	0	1	GJAF	
CCCC(CCC)C(=O)Nc1ccc(CCC(=O)Nc2ccccc2N)cc1	27525075	YFKJFKKHKSTTBW-UHFFFAOYSA-N	381.520	4.995	0	1	GJAF	
O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccccn1)Cc1ccccn1	27983089	RSQOHUBUVUBKMJ-UHFFFAOYSA-N	391.474	4.878	0	1	GJAF	
CCNC(=O)NCCCc1cccc2c1C[C@@H](CCCCc1ccccc1)O2	28130704	NOXXWORJBNFRNY-OAQYLSRUSA-N	380.532	4.655	0	1	GJAF	
O=C(Nc1nc(C(F)(F)F)co1)C1c2cc(F)ccc2Oc2ccc(F)cc21	40957119	RTSSPLSVQMNXCH-UHFFFAOYSA-N	396.271	4.848	0	1	GJAF	
Nc1ccnc(N2CCC(CCOc3ccnc4cc(Cl)ccc34)CC2)c1	45195409	QVAHCAZONKXWQE-UHFFFAOYSA-N	382.895	4.551	0	1	GJAF	
C[C@@H]1CN(c2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)C[C@@H](C)N1	53244039	USXVDGJVBMSMLM-IAGOWNOFSA-N	384.483	4.743	0	1	GJAF	
CC[C@H](C)Cn1c(-c2ccoc2)nc2c(NCCc3ccc(F)cc3)ncnc21	82187151	FBZSQSNONYPEQB-HNNXBMFYSA-N	393.466	4.926	0	1	GJAF	
Brc1ccc2c(c1)N1Cc3ccc(Br)cc3N(C2)C1	103179899	JRRCUQMXEGXHDW-UHFFFAOYSA-N	380.083	4.509	0	1	GJAF	
COc1ccc(-c2cc([C@@H](O)C[C@@H]3CCCCN3)c3cc(C)ccc3n2)cc1	169334614	JHHBCTFUAURJIK-UUOWRZLLSA-N	376.500	4.784	0	1	GJAF	
COc1ccc2c(c1)CC[C@]1(CCCCN1CCc1ccc(F)cc1C)C2=O	207875323	XZVKULYAWNDWGJ-XMMPIXPASA-N	381.491	4.739	0	1	GJAF	
Cc1nc2[nH]c(Cn3ccc4ccc(Cl)cc43)nc2cc1Br	587080386	MLLGNQCRLHCVIV-UHFFFAOYSA-N	375.657	4.685	0	1	GJAF	
FC(F)(F)c1cc(Cc2nc3cnc(Cl)[nH]c-3n2)cc(C(F)(F)F)c1	587110433	WRIRBCMYAIUZND-UHFFFAOYSA-N	380.679	4.586	0	1	GJAF	
COc1cc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)nn1-c1ccccc1F	587155805	HMUPMUFYTXZMPM-UHFFFAOYSA-N	377.206	4.870	0	1	GJAF	
CCOC(=O)c1csc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)n1	587207097	BEVPJFLQDFIAQM-UHFFFAOYSA-N	386.432	4.746	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2c1	587242894	XJKSKCBOQUEVFY-UHFFFAOYSA-N	387.439	4.785	0	1	GJAF	
Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1C1CC1	587580062	WWNRAZUWUCJXDL-NZQKXSOJSA-N	375.424	4.848	0	1	GJAF	
CC[C@@]1(C2CCC(OC)CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587598435	AWEHRSXCGVLDBD-QFHNSRLUSA-N	382.456	4.708	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]nc2-c2ccccc2)N1	587795235	NUCSMEHVDXEDKK-WYRIXSBYSA-N	386.268	4.602	0	1	GJAF	
CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587803038	VOKSZVQYGHYOOT-WLRWDXFRSA-N	394.284	4.619	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncc(C(C)(C)C)s2)N1	587852346	FSSSJDJFMGKHFS-BJOHPYRUSA-N	383.330	4.966	0	1	GJAF	
COc1ccc([C@H](c2ccccc2)c2nc3cc4c(cc3[nH]2)OCCCO4)cc1	587934079	APVMMJLMSSVFTJ-QHCPKHFHSA-N	386.451	4.913	0	1	GJAF	
CC1=C(c2ccc3nc([C@H](C)Oc4ccc5ccccc5c4)[nH]c3c2)NNC(=O)C1	587951469	LSNCTRJPJIEREF-HNNXBMFYSA-N	398.466	4.612	0	1	GJAF	
COc1cccc(CCCCCCCCN2CCC[C@@H](OC(=O)N(C)C)C2)c1	653702429	OMBRFQWDDTUJKU-JOCHJYFZSA-N	390.568	4.741	0	1	GJAF	
CC(C)(C)c1ncc([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cn1	962634072	HDHRPQZSQGIVFE-VWNXMTODSA-N	398.554	4.610	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@H](c1ccc(F)c(OC(F)(F)F)c1)NCC3	963072362	YWVFUIJIRVVHAN-SFHVURJKSA-N	392.352	4.516	0	1	GJAF	
Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2ccccc2o1	1772656999	QCNMDENTXKFIOO-UHFFFAOYSA-N	386.455	4.778	0	1	GJAF	
CC(C)c1ccc(CC(=O)N[C@@H](C)c2ccn(Cc3ccc(F)c(F)c3)n2)cc1	1857646116	HOGFUDSYCIPQTO-INIZCTEOSA-N	397.469	4.753	0	1	GJAF	
O=C(Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)OCC1CCNCC1	1911573914	GUWDPEQJYFKDCE-UHFFFAOYSA-N	380.822	4.833	0	1	GJAF	
COc1cc(C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C\[C@H](O)[C@@H]2C(C)C)ccc1O	15254223	OLJDCWYDXLXFJK-KVJUXVSCSA-N	388.504	4.636	0	1	GJAF	
CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(OC)cc3OC)c(C)nn12	27192803	VPBBPFTYHJKHRN-UHFFFAOYSA-N	394.519	4.657	0	1	GJAF	
Nc1ncnc2nc(-c3cccs3)c(Cc3cccc(Br)c3)cc12	28467196	UIERGJMSJNOJMO-UHFFFAOYSA-N	397.301	4.689	0	1	GJAF	
CCc1cc(=O)oc2c3c(c4c(c12)O[C@@H](c1ccccc1)C=C4)O[C@@H](C)CC3=O	29133344	DEKRZKLWMSFJPC-SCLBCKFNSA-N	388.419	4.856	0	1	GJAF	
O=C(CCCCCCn1cc(-c2cccnc2)nn1)Nc1ccccc1Cl	45299464	PCGJPUNBBALBKJ-UHFFFAOYSA-N	383.883	4.583	0	1	GJAF	
O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2cc(OC(F)F)ccc12	63540307	FPLAQCFCGCSDRB-UHFFFAOYSA-N	398.291	4.894	0	1	GJAF	
CCOC(=O)c1ccc(-c2ccc3ncnc(NCc4ccc(C)o4)c3c2)o1	64497663	BKEHPTYEPZEIFM-UHFFFAOYSA-N	377.400	4.580	0	1	GJAF	
CC(C)C(C(C)C)N1CCC2(CCN(Cc3ccc(Cl)cc3)C2=O)CC1	64528503	WPAPUGIFKNINFW-UHFFFAOYSA-N	376.972	4.835	0	1	GJAF	
CCN(CC)C(=O)[C@@H]1Sc2ccccc2-c2c1c1cccnc1n2CCF	96909216	JWVQHHIHZZRFTL-LJQANCHMSA-N	383.492	4.688	0	1	GJAF	
CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)cc1	144742405	ALKMHQLPHUPPPN-QFIPXVFZSA-N	397.396	4.834	0	1	GJAF	
CC(C)NC1C[C@@H]2CC[C@H](C1)N2c1ncnc2scc(-c3ccccc3)c12	146490151	XKXRZPKBBFMCDD-AYHJJNSGSA-N	378.545	4.856	0	1	GJAF	
CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc(-c2ccncc2)cc1	169330455	FVTGHJXBIUGWAH-UHFFFAOYSA-N	390.874	4.542	0	1	GJAF	
C[C@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1F	205436382	LZMMMXBIYIERPJ-LBPRGKRZSA-N	383.398	4.652	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c(-c3cc(N)cc4ccccc34)nc2c1	587252573	ZNGCOFUUFSPLRN-UHFFFAOYSA-N	396.244	4.514	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)c1ccccc1)(c1ccc(C)c(C)c1)O2	587405404	LCEMBRFMFCXPGT-VWLOTQADSA-N	385.463	4.938	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](C(C)(C)CN(C)Cc1ccccc1)CC2=O	587470680	WFOYLWVYODTNQP-QFIPXVFZSA-N	381.516	4.837	0	1	GJAF	
O=C1C[C@@H](c2nc(-c3ccc(Cl)cc3)no2)Oc2c1ccc1c2CCCC1	587497549	BLHNKBCFNQBVBF-SFHVURJKSA-N	380.831	4.975	0	1	GJAF	
Cc1cnc(Cl)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587552287	PTJRJLSMGKPCOI-UTKZUKDTSA-N	381.815	4.626	0	1	GJAF	
CCOC(=O)c1c(Cc2cc(F)c(Cl)nc2Cl)[nH]c2cccc(F)c12	587634214	FAAHIWFMQNWSER-UHFFFAOYSA-N	385.197	4.915	0	1	GJAF	
COc1cccc(OCc2ccc(-c3nc4cc([C@H](N)N=O)ccc4[nH]3)cc2)c1	587781123	PUGOREKVJYFJLL-OAQYLSRUSA-N	388.427	4.541	0	1	GJAF	
CC(C)Oc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587788943	AVLOUYYZYCCLPQ-HXPMCKFVSA-N	378.285	4.999	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3ccncc3s2)N1	587860055	ZMXGWKQZUAFOJC-VVVCHXIZSA-N	377.282	4.822	0	1	GJAF	
COc1cccc(Cc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1	587932967	XUQQGWMKWKWRIG-UHFFFAOYSA-N	385.183	4.944	0	1	GJAF	
COc1ccc(COc2n[nH]c(C)c2-c2cn(C(C)=O)c3ccccc23)cc1	653836246	SNRYINTXLCOJSU-UHFFFAOYSA-N	375.428	4.588	0	1	GJAF	
Cc1cncc(N2CCC[C@@H]([C@@H]3NCCc4cccc(-c5ccccc5)c43)C2)n1	962668021	NXOOGODEKGCZSX-BWKNWUBXSA-N	384.527	4.555	0	1	GJAF	
CC[C@@]1(c2cc(Cl)ccc2Cl)NC[C@H]2CC(=O)N(C)c3cccc1c32	963014909	AYWCLMYVDYCCKD-MPBGBICISA-N	375.299	4.700	0	1	GJAF	
COc1cc(N[C@@H](C)CCCNC(=O)Nc2ccc(F)cc2)c2ncccc2c1	1772634241	CLLLQKUUAFZGGZ-HNNXBMFYSA-N	396.466	4.785	0	1	GJAF	
CCc1c(C)sc2c1c(-c1ccccc1)nc(=O)n2Cc1c(C)noc1C	1857593269	SNDSNUUYDCHKEK-UHFFFAOYSA-N	379.485	4.649	0	1	GJAF	
COc1cccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c1	1911585264	YGCFJWJCTHLYIF-UHFFFAOYSA-N	396.922	4.728	0	1	GJAF	
CCCCCCOc1cc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2n1	13731435	CKUTYLGHNWXIJF-DFNIBXOVSA-N	396.531	4.976	0	1	GJAF	
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)CCCc4ccccc4)c3)cc12	14957888	KSGOTVTVGWSRAU-NRFANRHFSA-N	386.499	4.662	0	1	GJAF	
CCC[C@@H](NC(=O)Cc1ccc(C(=O)O)cc1)c1ccccc1N1CCCCC1	27563536	FZOSSMRFMRLQEU-OAQYLSRUSA-N	394.515	4.575	0	1	GJAF	
CC1=Nc2ccc(Cl)cc2[C@@H](c2ccccc2)N1CCNC(=O)c1ccco1	72124920	IPLMZBHGWQTVKV-OAQYLSRUSA-N	393.874	4.818	0	1	GJAF	
Nc1nccc2scc(-c3ccc4c(c3)CCN4C(=O)Cc3ccccc3)c12	95554123	ZDMNFWRMUCKWCS-UHFFFAOYSA-N	385.492	4.677	0	1	GJAF	in-vitro
Cc1ccc(Nc2cnc(-c3cccc(C(=O)N(C)C)c3)c(C)c2)c(C(=O)O)c1	113898363	PJINGPUYDCLIIY-UHFFFAOYSA-N	389.455	4.509	0	1	GJAF	
O=C(Nc1ccc([C@H]2CCNC2)cc1)OCCc1ccc(Cl)c(Cl)c1	117746930	XSQYZRDOGXSPPO-HNNXBMFYSA-N	379.287	4.862	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1ccc(OCC2CC2)cc1	167599139	SFFPOJXQDRAKDL-HXUWFJFHSA-N	395.499	4.746	0	1	GJAF	
COc1cc2nc(C(C)(C)Oc3ccc(Br)cc3)[nH]c2cc1OC	586994961	BJFUISPMGUMLOU-UHFFFAOYSA-N	391.265	4.657	0	1	GJAF	
FC(F)(F)C(F)(F)c1cc2[nH]c(-c3ccc(Br)o3)nc2cn1	587007401	KHYVECMRMYOVNL-UHFFFAOYSA-N	382.086	4.635	0	1	GJAF	
COC(=O)c1cccc2nc(-c3cccc(N)c3Nc3cc(C)cc(C)c3)[nH]c12	587241280	SDYTZYJBOIQQGN-UHFFFAOYSA-N	386.455	4.959	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCOc3cccc(F)c32)[C@H]1c1ccc(F)cc1	587336231	PYRAPRXESNROFT-NZQKXSOJSA-N	394.373	4.707	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3ccc(O)cc32)[C@H]1c1ccc(F)cc1	587353979	OJKWKNAKDBDPQO-UPVQGACJSA-N	390.410	4.828	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1oc4ccccc4c1Br)[C@@H](C2)C3=O	587417332	LPDSVUULLQRJCK-RBZFPXEDSA-N	399.240	4.867	0	1	GJAF	
COc1cccc(C[C@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1	587445251	ZZQMBAAQOHAABQ-PXDATVDWSA-N	386.447	4.589	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)cc1OC)CC2=O	587457313	GNACODCJZYMLEG-SFHVURJKSA-N	391.261	4.822	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587515236	RKMSETWRHKJJCR-UTKZUKDTSA-N	399.531	4.936	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@]2(CC[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)C1	587518110	AWTZJCUBSZNMJM-BJKOFHAPSA-N	397.515	4.690	0	1	GJAF	
CCOC(=O)c1[nH]c2ccccc2c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587526666	QNCDXKMSQWMMKA-HXUWFJFHSA-N	389.451	4.930	0	1	GJAF	
O=C1C[C@@](c2ccccc2)([C@H]2CC[C@@H](C(=O)O)C2)Oc2c1ccc1c2CCCC1	587528597	CKJBVYZNNKZNKZ-VDABOFBKSA-N	390.479	4.927	0	1	GJAF	
O=C1C[C@H](c2ccccc2OC[C@H]2CCCO2)Oc2c1ccc1c2CCCC1	587530586	DOLYXJUKZUGORT-UZUQRXQVSA-N	378.468	4.830	0	1	GJAF	
Cc1cccc2c1c([C@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)cn2C	587574920	CTQLEURLYHTERP-ZJSXRUAMSA-N	385.419	4.895	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(C)(C)Br)N1	587669602	FLDSCWKQZPUFNG-RMLUDKJBSA-N	379.111	4.511	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOc3ccc(Cl)cc32)N1	587695195	INQHKSQJEXFEKM-MLCYQJTMSA-N	396.687	4.802	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(Cl)c(Cl)c2)N1	587704184	IKGATAIKVZUKLL-NXSYQRQQSA-N	390.083	4.914	0	1	GJAF	
Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1C1CC1	587752351	RJDDPKDYYFHVNL-GIGQVBGESA-N	377.301	4.965	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)NC1CCCCC1	587865701	FNEJAEFJIJQIKT-UHFFFAOYSA-N	381.398	4.858	0	1	GJAF	
CC(C)Cc1ccc([C@H](C)C(=O)NCCCC(=O)Nc2ccc(F)cc2)cc1	653779487	YKWTZACUJOGWRS-KRWDZBQOSA-N	384.495	4.663	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@H](c1cc(C(F)(F)F)ccc1F)NCC3	963046558	KQLBVBXTIAZXIA-LJQANCHMSA-N	376.353	4.636	0	1	GJAF	
Fc1ccc(-c2nnn3c2[C@@H]2c4ccccc4CCN2Cc2ccccc2-3)cc1	1857584965	QEOCDOWMWREWFB-QHCPKHFHSA-N	382.442	4.535	0	1	GJAF	
C[C@]12CCC3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1)OCCO3	5276413	MNFVYVHTLBDTIR-AUYGFBLUSA-N	376.537	4.515	0	1	GJAF	biogenic
NC(=O)CCS[C@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	6536059	QKWABMPJCWMHRK-QGZVFWFLSA-N	382.312	4.916	0	1	GJAF	
CCCCC1=NC2(CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1	13833564	HZLJBZZTQVIWJK-UHFFFAOYSA-N	376.456	4.515	0	1	GJAF	
COc1cc([C@@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@@H]2C)ccc1O	14641903	XEDYWOVSWKYCOS-SPDQCEQOSA-N	388.460	4.511	0	1	GJAF	endogenous,in-man
COc1ccc([C@H](C)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1	22450677	PRVMNKWTNJEKFJ-ZRCAFCQKSA-N	392.465	4.944	0	1	GJAF	
Cc1ccc(S(=O)(=O)N(CCC(C)(C)C)c2cc(Cl)ccc2CO)cc1	28823146	FWGSEKBVXZXUET-UHFFFAOYSA-N	395.952	4.772	0	1	GJAF	
CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(OC(F)(F)F)cc1	28949312	SCZPGZKHXPRVFL-UHFFFAOYSA-N	386.420	4.685	0	1	GJAF	
C[C@H](c1ccccc1)[C@H](O)/C=C/[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O	29464234	VGRCPALIWBYEPM-HWJUWOOSSA-N	384.516	4.702	0	1	GJAF	
Cc1cc(-c2ccccc2)c([C@@H](O)[C@H]2[C@@H](c3ccccc3)CC(=O)N2C)s1	36176588	FUQRJCDBMGJLIG-QIJUGHKUSA-N	377.509	4.771	0	1	GJAF	
CON1c2ccccc2[C@@]2(CN=C(SC)S2)[C@H]1Nc1ccc(C)c(C)c1	40879670	JNPIRDRKEBVQJN-ICSRJNTNSA-N	385.558	4.784	0	1	GJAF	
Cc1ccc(S(=O)(=O)Cc2nc(Nc3ccccc3)c3ccccc3n2)cc1	45299668	GGVZOPZIGGQCBD-UHFFFAOYSA-N	389.480	4.656	0	1	GJAF	
C[C@@H](c1c[nH]c2ccc(I)cc12)N(O)Cc1ccccc1	71332611	CJWJMVXMLUGLHW-LBPRGKRZSA-N	392.240	4.725	0	1	GJAF	
Cc1ccccc1-c1nc(NC[C@@H]2CCCO2)ncc1-c1nc(C)c(C)s1	82177380	XFXIWOLUWIATFL-INIZCTEOSA-N	380.517	4.783	0	1	GJAF	
CCCCNC(=O)c1ccc2c(c1)[C@@H](NCCc1ccccc1F)CC(C)(C)O2	82177654	GLRLTWSXEJBDRX-NRFANRHFSA-N	398.522	4.790	0	1	GJAF	
C[C@@H](C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c3cscn3)c2c1	95555501	FCRMGXYMDBDKTN-SNVBAGLBSA-N	384.844	4.781	0	1	GJAF	
Cc1nn(CC2CCCCC2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl	95565700	QNLLGGXZOAGAFQ-UHFFFAOYSA-N	391.918	4.732	0	1	GJAF	
Fc1ccc2[nH]cc([C@H]3CC[C@H](NC[C@H]4COc5ccccc5O4)CC3)c2c1	101030950	FIUWSYFTOFHJOS-JQHSSLGASA-N	380.463	4.763	0	1	GJAF	
Oc1c(Br)cc(CCc2c(F)cccc2F)cc1Br	139447471	GSXVBKZTRXYKJB-UHFFFAOYSA-N	392.037	4.981	0	1	GJAF	
CC(=O)c1cccc(NC(=O)c2cc3cc4cc5c(cc4nc3s2)OCO5)c1	169340896	YSOLTXIYBPCGLZ-UHFFFAOYSA-N	390.420	4.633	0	1	GJAF	
CC[C@]1(C)C[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	586891494	RITMJFHDAZAVID-HNAYVOBHSA-N	389.908	4.921	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(C)cc(F)c3[nH]2)cc1	586948741	LSRUTZSLHPKTAJ-UHFFFAOYSA-N	395.459	4.787	0	1	GJAF	
Cc1ccc(-n2ccnc2SCc2nc3c(F)cnc(Cl)c3[nH]2)c(C)c1	586967176	YTDUOMFHMXQVJS-UHFFFAOYSA-N	387.871	4.845	0	1	GJAF	
N[C@H](Cc1nc2ccc(C(F)(F)F)cc2[nH]1)c1ccc(Br)cc1	586998260	ZWSKKYSRHCXJIA-GFCCVEGCSA-N	384.199	4.587	0	1	GJAF	
Cc1nc(COc2cccc(-c3nc4cc(C(F)(F)F)cnc4[nH]3)c2)cs1	587020050	DOKBUICTAOEAIY-UHFFFAOYSA-N	390.390	4.988	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1	587040177	GFHQPUMVSLSIFY-YADHBBJMSA-N	399.519	4.740	0	1	GJAF	
O=C(O)c1cc(Br)cc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c12	587151948	JCELSWZJBIDYJY-ZJUUUORDSA-N	393.187	4.573	0	1	GJAF	
CC[C@@H](Oc1ccccc1F)c1nc2ccc(I)cc2[nH]1	587154289	BSPDOABPJNDBIG-CQSZACIVSA-N	396.203	4.837	0	1	GJAF	
Fc1cccc(Cn2nnc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2Cl)c1	587160279	AAXJPZXYPHYZGR-UHFFFAOYSA-N	395.747	4.681	0	1	GJAF	
CC(C)(C)[C@H](N)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1	587257481	BLPUFIFBLGCJQQ-QGZVFWFLSA-N	388.309	4.950	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(-c3ccccc3C(=O)O)c1)O2	587402843	ALKZQMZJXANVBI-DEOSSOPVSA-N	387.435	4.823	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cnc(-c4ccc5ccccc5c4)nc1)[C@@H](C2)C3=O	587435878	JQMBFUVDWCSJNN-RDPSFJRHSA-N	394.430	4.794	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccccc1N1C[C@H](C)O[C@H](C)C1)CC2=O	587475861	NCZWAEIFVVFUFN-PXAQALGRSA-N	395.499	4.665	0	1	GJAF	
Cc1nn(C)c2nc(Cl)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc12	587498479	ISVSNXATRXFJEM-GOSISDBHSA-N	381.863	4.515	0	1	GJAF	
Cc1c(Cl)ccnc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542804	JLPATLRDNOUVHG-UTKZUKDTSA-N	381.815	4.626	0	1	GJAF	
COc1ccc(CC[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F	587554514	KJGWPQAZGSZQOO-PZJWPPBQSA-N	394.398	4.503	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)co2)N1	587679868	FZFIKUKLDSFOQV-NXSYQRQQSA-N	389.062	4.567	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(Cc3ccc(Cl)cc3C2)N1	587702147	VOTSIWPOMVFGBT-MGNBDDOMSA-N	380.688	4.770	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3nc(Cl)ccc32)N1	587702755	FEWNGWGDDQKZRY-YPMLDQLKSA-N	395.703	4.751	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c2c1	587781916	FTXJJZGTCKIQOB-UHFFFAOYSA-N	388.423	4.691	0	1	GJAF	
Cc1cc2c([nH]1)CC(C)(C)C[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587806917	WQGDZTZPDLTLGL-MPBGBICISA-N	391.328	4.975	0	1	GJAF	
Cc1ccc(C(=O)Cn2c3ccccc3c3nnc(SC(C)C)nc32)cc1	957848317	LNRDJUSZEDOKEK-UHFFFAOYSA-N	376.485	4.671	0	1	GJAF	
O=C([C@@H]1Cc2ccccc2[C@@H](c2nc3ccccc3cc2Cl)N1)C(F)(F)F	962773786	XUATWOKVTFOGHT-IRXDYDNUSA-N	390.792	4.623	0	1	GJAF	
FC(F)(F)c1ccc([C@H]2c3ccsc3CCN2Cc2cccnc2)cn1	962999375	RABBGMFOIBCEHI-SFHVURJKSA-N	375.419	4.705	0	1	GJAF	
COc1cc(-c2csc(=S)n2Cc2ccc(O)cc2)cc(OC)c1OC	1857559693	SCMDZWYDCHFBIV-UHFFFAOYSA-N	389.498	4.726	0	1	GJAF	
O[C@H](CNCC1(c2cccs2)CCCCC1)COc1ccc(Cl)cc1	1857760046	XZGOIEMOOCWOOB-QGZVFWFLSA-N	379.953	4.633	0	1	GJAF	
CCCN1C(=O)Nc2cc(OC)c(OC)c(OC)c2[C@H]1c1cccc(Cl)c1	1857761762	FKESBKKNYNUDIC-QGZVFWFLSA-N	390.867	4.713	0	1	GJAF	
CC=Cc1cc(OC)c2c(c1)[C@H](C)[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)O2	2356652467	FCVCYWKXFNYBAT-ZSEKCTLFSA-N	398.455	4.908	0	1	GJAF	
CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)N(C(C)C)C(C)(C)C	604971	GEUGXPSFOVNMAL-UHFFFAOYSA-N	397.585	4.809	0	1	GJAF	
Fc1ccc(-c2ncn(CCCNCc3ccccc3)c2-c2ccncc2)cc1	1540866	IFJJHTBJGFJLAS-UHFFFAOYSA-N	386.474	4.931	0	1	GJAF	
CCCc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12	3633460	PRBJCWJHTRNWKM-UHFFFAOYSA-N	380.492	4.564	0	1	GJAF	
Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(C#N)c2)C1	8636064	MRSDTIAZPXHTFT-IFMALSPDSA-N	386.474	4.702	0	1	GJAF	biogenic
O=C1C[C@H](c2ccccc2)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1	13382661	YIJOIOJBZIMTMQ-MRXNPFEDSA-N	384.387	4.607	0	1	GJAF	biogenic
O=c1cc(NCCCOCc2ccc(Cl)c(Cl)c2)[nH]c2ccccc12	13487753	WVAUICRHRWDZQF-UHFFFAOYSA-N	377.271	4.854	0	1	GJAF	
CCCC(CCC)N1CCn2c(=O)n(-c3ccc(Cl)cc3)c3nc(C)cc1c32	13652917	WWQIDTASUUNEDF-UHFFFAOYSA-N	398.938	4.938	0	1	GJAF	
C[C@@H]1CN(c2nc3nc4ccccc4nc3s2)N=C1c1cccc(Cl)c1	35983209	FQCZSVNQVSAOLW-LLVKDONJSA-N	379.876	4.753	0	1	GJAF	
CCNC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)c1ccccc1	43077440	WAYVINSUZQCTOP-UHFFFAOYSA-N	381.378	4.601	0	1	GJAF	
Cc1cccc(-c2nc(CN3CCN(c4cc(C)nc5ccccc45)CC3)co2)c1	72183066	NKFLAIJYEBLNAC-UHFFFAOYSA-N	398.510	4.829	0	1	GJAF	
CCc1ccc(CNc2cnc3c(c2)ncn3-c2ccc(NC(C)=O)cc2)cc1	95593509	MDKUCGLTNHPIOL-UHFFFAOYSA-N	385.471	4.553	0	1	GJAF	
CCCCOc1ccc(C(=O)N(C)[C@@H]2Cc3ccc([C@H]4CCCN4)cc3C2)cc1	96174241	RTGROIVTAHMGLW-ISKFKSNPSA-N	392.543	4.529	0	1	GJAF	
C[C@@H](C(=O)Nc1ccc([C@@H]2CCCNC2)cc1)c1cccc(OC(F)(F)F)c1	117725515	ARNXGGGEIAZNOF-RHSMWYFYSA-N	392.421	4.794	0	1	GJAF	
CCOc1ccccc1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1	166812464	DZELEOSMTMXDBO-IRXDYDNUSA-N	397.368	4.796	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H](Cn1ccnc1)CCCC3	586988051	WWAHRTUUFZNQRD-HNNXBMFYSA-N	395.462	4.859	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]1Cc1ccc([C@H](C)C(=O)O)cc1)O2	587408222	OHGFEFRZZYPLGU-MBSHLRGSSA-N	393.483	4.512	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(C)nn(-c3ccccc3)c1C)CC2=O	587474430	DUZWPXSFMKDBFV-NRFANRHFSA-N	376.456	4.854	0	1	GJAF	
O=C1C[C@](c2ccc(Cl)cc2)(c2cncnc2)Oc2c1ccc1c2CCCC1	587498768	GMNYBJNHFRWTGJ-QHCPKHFHSA-N	390.870	4.918	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cc(Cl)cnc2o1	587552771	SKUIMDTZCGUZGQ-YLJYHZDGSA-N	393.782	4.890	0	1	GJAF	
CCOC(=O)C(=O)c1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc(F)ccc12	587633599	HJLBKWGODSILNR-UHFFFAOYSA-N	379.309	4.739	0	1	GJAF	
Cc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(F)c1F	587715442	CQOWNUVTEGCYMI-MLCYQJTMSA-N	384.239	4.973	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](C)Oc3ccc(F)cc32)N1	587733426	OIURLZIZMWMKAM-BFKGZMGPSA-N	394.259	4.676	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccn2)(C2CCCC2)N1	587772586	OHOUZMJAEYAQNW-XCLFUZPHSA-N	389.312	4.951	0	1	GJAF	
COc1ccc([C@@]2(C3CC3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587810587	TUUOCTLWBRFGCH-MPBGBICISA-N	390.296	4.785	0	1	GJAF	
Cc1ccc2c(c1)[C@@]1(CCCO2)N[C@H](C)Cc2ccc(F)c(Br)c21	587833136	FOKJXKOVKDAEBQ-ZUOKHONESA-N	390.296	4.847	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@]2(c3ccccc3)CCOC2)N1	587835275	ORICWNGPCORKMG-GBLZOACLSA-N	390.296	4.522	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1cccc(C)c1)c1ccnc(C)c1	963635721	OABFGMPSYZGKHS-CJAUYULYSA-N	388.511	4.542	0	1	GJAF	
COc1ccc(F)c(F)c1-c1cccc([C@@H](CC(=O)O)c2nccs2)c1	1772647084	WHWHGNKHWDLBIR-CYBMUJFWSA-N	375.396	4.704	0	1	GJAF	
CCO[C@]1(C)C[C@@]23C[C@H]1C=C[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@@H]3O	2356579619	GQHCSJOBZKAURE-VATBRQMMSA-N	390.564	4.504	0	1	GJAF	
CN(C)C(=O)c1ccc(Nc2nccc3c2cc(-c2ccsc2)n3C)cc1	82078086	OPVJSFNVPZNVAF-UHFFFAOYSA-N	376.485	4.747	0	3	GJAF	
COc1cc2ncc(CO)c(Nc3ccc(Cl)cc3Cl)c2cc1OC	13862191	CZTOFLSLAYAVLD-UHFFFAOYSA-N	379.243	4.795	0	1	GJAF	
CC(C)(Cc1c[nH]c2ccccc12)NC[C@@H](O)COc1cccc2ccccc12	28127524	KNPBWZXSKOFOJV-HXUWFJFHSA-N	388.511	4.672	0	1	GJAF	
COc1ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)cc1OCCc1ccccc1	29569857	RPLYWOYMTQLVSU-UHFFFAOYSA-N	388.423	4.558	0	1	GJAF	
CC[C@H](C)c1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O	34777390	ZCRZEYDIVWIVCV-ZDUSSCGKSA-N	378.405	4.627	0	1	GJAF	
Cc1cccc(C)c1C(=O)Nc1cc(Br)c(O)c(Br)c1	40949497	IFECSMFQARKPSU-UHFFFAOYSA-N	399.082	4.786	0	1	GJAF	in-vivo
Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC[C@@H](O)c1cccs1	58672884	RBIPSMFEMQGQTP-GNXKAVGDSA-N	383.557	4.636	0	1	GJAF	
COc1cc(-c2nc(CN[C@H](C)c3ccc(C)cc3)co2)cc(OC)c1OC	72103551	NKDMXNKHUIYHTN-OAHLLOKOSA-N	382.460	4.527	0	1	GJAF	
Cc1c(Cl)cccc1Oc1cccn2c([C@]34CC[C@H](C[C@H]3O)C4(C)C)nnc12	72108559	HDTFLZKXPWINMP-KEQGGVEFSA-N	397.906	4.922	0	1	GJAF	
C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1F	82150872	CXYYEOFHFNCTEG-OXQOHEQNSA-N	396.510	4.582	0	1	GJAF	
COc1ccc([C@H]2CC3=Nc4ccc(Cl)cc4S(=O)(=O)C3=C(O)C2)cc1	100796324	MOOSTAQKGPOBQJ-LBPRGKRZSA-N	389.860	4.556	0	1	GJAF	
COc1ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)cc1O[C@H]1C[C@@H]2CC[C@@H]1C2	100808834	RJSXJUGBWBWHSB-VPZZIHKRSA-N	378.428	4.504	0	1	GJAF	
C/C=C1\C([C@@]2(C)CCCC(C)(C)C2)=CC[C@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]12	102161713	APJJJQRQXHYHMQ-WQFOLUMZSA-N	390.520	4.910	0	1	GJAF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cc4c(cc3[nH]2)OCCO4)c1	586880720	BGHYZTRFPPUVJR-UHFFFAOYSA-N	384.435	4.849	0	1	GJAF	
O=C(Nc1ccc(-c2nc3ncccc3[nH]2)cc1)c1ccc(Br)cc1	586983804	JCVHYVJAZJFDGR-UHFFFAOYSA-N	393.244	4.640	0	1	GJAF	
CCOc1cc(/C=C\c2nc3ccc(C(=O)OC)cc3[nH]2)ccc1OC(F)F	587130359	LBBCDIFRKKVFDP-UITAMQMPSA-N	388.370	4.520	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)C(F)(F)C1	587132544	SEKWTCNKYNOGHE-QMMMGPOBSA-N	392.233	4.839	0	1	GJAF	
Fc1ccc(O[C@@H](c2ccccc2)c2nc3cc4c(cc3[nH]2)OCO4)cc1F	587151962	WBLHNQIOVJXSBA-FQEVSTJZSA-N	380.350	4.738	0	1	GJAF	
COc1cc2nc(C(C)(C)C(C)(C)NC(=O)OC(C)(C)C)[nH]c2cc1Cl	587201141	HITWTGDELBZGJH-UHFFFAOYSA-N	381.904	4.806	0	1	GJAF	
Nc1cc(-c2nc3cccc(I)c3[nH]2)c2ccccc2c1	587251589	JWYVJKGPAVEBNP-UHFFFAOYSA-N	385.208	4.570	0	1	GJAF	
C[C@H](N=O)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587338466	QDTRHSJKRGSBGF-OAJKGFPOSA-N	391.398	4.941	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Cl)cc1)(c1cc(F)ccc1O)O2	587384505	FWTWGUTXAYACMR-JOCHJYFZSA-N	397.833	4.984	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1nc4c(s1)C[C@@H](C(C)(C)C)CC4)[C@@H](C2)C3=O	587453899	SMCLKXJIBJJRQJ-SIFORAMQSA-N	383.513	4.791	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccccc1CC(C)(OC)OC)CC2=O	587480630	FEXWRWBHMKYMDJ-HSZRJFAPSA-N	398.499	4.777	0	1	GJAF	
CC(=O)CC/C=C/CC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587601000	DSPMCUGGSVNFKY-KFJMGYLYSA-N	380.440	4.818	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc2ncsc12	587616339	BXQODTMNZYOZBO-PXNSSMCTSA-N	375.405	4.705	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(F)c1	587725899	SREMNBKZBBPYPR-YPMLDQLKSA-N	382.248	4.750	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCOc3ccc(F)cc32)N1	587727796	DLBFCCXSQNRGKT-WLRWDXFRSA-N	394.259	4.678	0	1	GJAF	
CC(=O)C[C@]1(Cc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587814191	RPXHQKRFSPDFDS-ZUOKHONESA-N	390.296	4.540	0	1	GJAF	
CC[C@]1(C2CCC(OC)CC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587814497	ZWSSMOZEWPGSFP-IURNQPMQSA-N	384.333	4.933	0	1	GJAF	
C[C@H]1Cc2cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)ccc2O1	587834749	SIHJLJXIYSQXSR-RMDKCXRXSA-N	376.269	4.535	0	1	GJAF	
CC(C)(C)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962962989	IDELYAOHVRERSA-YJBOKZPZSA-N	379.834	4.604	0	1	GJAF	
CCOC(=O)C[C@]1(c2cccc(C)c2)NCCc2c(Cl)cc(Cl)cc21	963108440	OEPNXCYNZYDXND-HXUWFJFHSA-N	378.299	4.644	0	1	GJAF	
O=C(O)[C@]1(Cc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2C[C@H]2CCCN21	963110117	QLBPNUNUBDNFFS-QRWLVFNGSA-N	394.273	4.676	0	1	GJAF	
C=Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1	1857557865	VLVDVVWLCJDPGT-UHFFFAOYSA-N	376.437	4.939	0	1	GJAF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3CCC4=C(CNC4=O)[C@@]3(C)[C@@H](O)C[C@H]21	2356798100	OWPJQTKOJMIZBS-IZJKJFFKSA-N	385.592	4.843	0	1	GJAF	
COc1ccc(CC2(CO)CCN([C@@H](C)Cc3ccc(Cl)cc3)CC2)cc1	13596234	XRYRDSCHVPEDDZ-SFHVURJKSA-N	387.951	4.597	0	3	GJAF	
Cc1cccc(-c2cccc3c4c([nH]c23)[C@@H]2C[C@H]3[C@@H](CN2CC4)[C@H](C)ON3C)c1	203468618	TYDHEUDGHQQDJZ-KKPKCPPISA-N	387.527	4.697	0	3	GJAF	
COc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)N[C@H](C)C(C)C	775382	DRYIDBLAUNWHCC-CQSZACIVSA-N	382.435	4.931	0	1	GJAF	
C/C=C/C(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12	13489791	VJKYYEYGWAEQTK-GORDUTHDSA-N	377.284	4.667	0	1	GJAF	
Cc1cc([C@H](c2ccc(Oc3ccccc3)cc2)N2CCN(C)CC2)sn1	28251276	YAFLNSMHRSICII-QFIPXVFZSA-N	379.529	4.581	0	1	GJAF	
O=C(NCCCCN1CCc2ccccc2C1)c1ccc(-c2ccccc2)cc1	29485047	IJPGGHONVGTCOX-UHFFFAOYSA-N	384.523	4.922	0	1	GJAF	
CN(C)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O	66123036	ZYQQSPCRXSROON-QFIPXVFZSA-N	391.536	4.727	0	1	GJAF	
O=C(C1CC1)N(Cc1cccnc1)c1cncc(-c2nc3ccccc3s2)c1	96901602	WERADNQQDSSVCI-UHFFFAOYSA-N	386.480	4.697	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCC(=O)N1Cc1cccc(N2CCCCC2)c1	167310056	IFZMTWHWSLASIE-FQEVSTJZSA-N	394.515	4.558	0	1	GJAF	
COc1cccc2c(NCc3ccccc3)nc(-n3c(C)nc4ccccc43)nc12	219001005	RDHAGMMMWKWDCK-UHFFFAOYSA-N	395.466	4.898	0	1	GJAF	
O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(Cc2ccccc2)CC1	473097091	CWKQEYPZYVPIQT-UBFVSLLYSA-N	397.534	4.579	0	1	GJAF	
O=C(O)c1ccccc1/C=C/c1nc2cc(Cl)cc(Br)c2[nH]1	586880864	CKLJQSVQUTZLAK-AATRIKPKSA-N	377.625	4.847	0	1	GJAF	
Cc1cncc2nc(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c12	587069473	BQOPUPYLFVPMAD-OAHLLOKOSA-N	386.883	4.728	0	1	GJAF	
Cn1nc(C(F)(F)F)cc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587104562	YSPKMXGGYVONNT-UHFFFAOYSA-N	379.341	4.866	0	1	GJAF	
C[C@@H](c1nc2ccc(C(=O)O)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587130231	PVQSOKZXBJRZIY-YFKPBYRVSA-N	390.724	4.596	0	1	GJAF	
Fc1cc2[nH]c(/C=C\c3c(F)c(F)c(F)c(F)c3F)nc2cc1-n1cccn1	587135414	ZRGXBMCCGFESNW-IHWYPQMZSA-N	394.278	4.754	0	1	GJAF	
C[C@]1(c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)C=C(c2ccccc2F)NO1	587158976	ZICLXWDHINXOJS-QGZVFWFLSA-N	381.304	4.651	0	1	GJAF	
CC(C)(CCC(=O)O)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587352527	MIPGOZVGGUNGSY-UGKGYDQZSA-N	386.419	4.540	0	1	GJAF	
C[C@@]1(c2ccccc2C=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356417	QJEYQBQBSFMDCR-GMAHTHKFSA-N	376.383	4.618	0	1	GJAF	
COc1cccc(-c2cc(C3(C)COCOC3)nc3c2oc2ccccc23)c1	587366347	QUPGQTPVVDUIQN-UHFFFAOYSA-N	375.424	4.919	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CCc4c(OCc5ccccc5)cccc41)[C@@H](C2)C3=O	587443297	NTHXBJPRPYHGKR-LVXARBLLSA-N	398.458	4.863	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc3c(c1)OC(F)(F)O3)CC2=O	587464871	BYZQPWQOGZRJLX-LJQANCHMSA-N	376.355	4.547	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](CCc1cc(F)cc(F)c1OC)CC2=O	587467937	VOTIEOGRMMIYQW-CQSZACIVSA-N	376.399	4.598	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CSCc1c(F)cccc12	587569423	KYNIWKABDLICHG-DENIHFKCSA-N	394.423	4.635	0	1	GJAF	
CCCC[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587587698	PEZLGGLXEPNVKT-OFNKIYASSA-N	375.424	4.835	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OC(F)F)N1	587720587	TWEQBIHDGLMIQD-JDNHERCYSA-N	386.211	4.813	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3ccc(F)cc23)N1	587734854	RYHVCLBGXONSIS-LZVRBXCZSA-N	377.232	4.832	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CCc2nc3ccccc3o2)N1	587780298	ZXARCOXJNOWKNW-XHDPSFHLSA-N	389.268	4.938	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@@H]2[C@H]2CCOC2)N1	587837031	YUGRZZGQBQBWGD-NMLBAAHISA-N	382.317	4.544	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3scnc3c2)N1	587858763	UDSYPJRGRAYBBA-XYZCENFISA-N	377.282	4.822	0	1	GJAF	
O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)N1CCSCC1	653767890	BNZZWLFDWYKVRS-UHFFFAOYSA-N	381.328	4.855	0	1	GJAF	
COc1ccccc1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1	1857579987	QOAIFZLECJHENT-UHFFFAOYSA-N	381.403	4.577	0	1	GJAF	
COc1cc(C(=O)c2c[nH]c3cc(-c4ccco4)ccc23)cc(OC)c1OC	1857656549	OYSWHAKSNBWSKJ-UHFFFAOYSA-N	377.396	4.685	0	1	GJAF	
CCCCC[C@@H]1OC(=O)c2cc(ccc2C)Oc2c(O)cccc2C=C[C@@H]1O	2356674345	FAXYTGRENYUAJU-FPOVZHCZSA-N	382.456	4.986	0	1	GJAF	
CN(C)CCCN1C(=O)CS[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	13781671	ZUQGTPHKMLMERI-FQEVSTJZSA-N	392.609	4.513	0	1	GJAF	
COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1[C@H](C1CCCCC1)O2	26179001	UYCHJDRKQKLTMT-NRFANRHFSA-N	387.501	4.748	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](CCN1CC=C(c3ccccc3)CC1)OCCC2	27729836	PWDAYIHFJVRFMX-QHCPKHFHSA-N	393.527	4.887	0	1	GJAF	
CNc1nccc(-c2ccc(CNCCc3ccc(Cl)cc3Cl)s2)n1	36144156	VGIACESEDZYOSI-UHFFFAOYSA-N	393.343	4.886	0	1	GJAF	
CN1Cc2sc(Br)cc2[C@@H](c2ccc(Br)cc2)C1	38157559	MPTJEIVSVWZMNX-GFCCVEGCSA-N	387.140	4.850	0	1	GJAF	
CC(=O)N[C@@H](C)CCc1ccc(C2CN(c3cccc(OC(C)C)c3)C2)cc1	149973174	MOZQBCRMKNAHHS-SFHVURJKSA-N	380.532	4.535	0	1	GJAF	
C[C@H](Nc1ccc2cccc(-c3cc4c([nH]3)CCNC4=O)c2n1)c1ccccc1	222401108	ZZQKMYABUGJCHQ-HNNXBMFYSA-N	382.467	4.689	0	1	GJAF	
C[C@@H]1CN(CCc2ccccc2)CC[C@H]1N(C(=O)c1ccco1)c1ccccc1	253636255	FXCXOYFIDLBWSR-NFBKMPQASA-N	388.511	4.880	0	1	GJAF	
Cc1cc(NC(=O)C2C(C)(C)C2(C)C)ccc1N1CC[C@H](N2CCC[C@H]2C)C1	261184441	WXTBOKJYHOLEFC-MJGOQNOKSA-N	383.580	4.679	0	1	GJAF	
COc1cccc(-c2ccc(-c3nc4cccc(C(N)=O)c4[nH]3)c(Cl)c2)c1	587051189	AEBZBDCZMRUAHC-UHFFFAOYSA-N	377.831	4.658	0	1	GJAF	
FC(F)(F)c1ncc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc2n1	587064314	IYFKXCZJKHOGLT-UHFFFAOYSA-N	394.740	4.864	0	1	GJAF	
O=C(CCCc1nc2ccc(Br)c(F)c2[nH]1)c1ccc(Cl)cn1	587082110	KOADTMNFPDDZHY-UHFFFAOYSA-N	396.647	4.719	0	1	GJAF	
CCCc1nc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)nn1-c1ccccc1F	587156447	OEGBQSWMHVOINC-UHFFFAOYSA-N	389.356	4.921	0	1	GJAF	
Nc1ccc(/C=C\c2nc3cc(Br)c(Br)cc3[nH]2)cc1	587252383	ZLXPDJVYDVDAKC-UTCJRWHESA-N	393.082	4.841	0	1	GJAF	
Cc1cc(N)ccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340558	WDIFXTPHUDJMPH-GGAORHGYSA-N	377.415	4.696	0	1	GJAF	
CCOC(=O)c1[nH]c2ccc(CC)cc2c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587397992	ZQCUJQNLKZNQAP-IBGZPJMESA-N	392.455	4.504	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc4noc(-c5ccccc5)c4c1)[C@@H](C2)C3=O	587438680	PVTJIZZETIJKJG-FDDCHVKYSA-N	383.403	4.992	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnn(Cc3ccccc3)c1Cl)CC2=O	587463072	VTJBSWNSEBKUAA-HXUWFJFHSA-N	396.874	4.949	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(C)(C)c2cc(OC)c(OC)cc21	587485032	YBTZWTTYQYLKDP-DEOSSOPVSA-N	396.483	4.904	0	1	GJAF	
CCOC(=O)C(F)(F)[C@H]1CCC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587500476	PDUJWCUKUDEXIF-YCRPNKLZSA-N	392.442	4.658	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C(F)(F)F)nc1	587557423	RNOOIJQVRFOXOQ-QFBILLFUSA-N	387.313	4.509	0	1	GJAF	
C[C@]1(c2ccc(F)c(F)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587557843	PBTWDDMUUFQWRG-HRAATJIYSA-N	386.325	4.687	0	1	GJAF	
CCCn1nc(C2CC2)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587583035	SVOQVKIUHFAHSM-OFNKIYASSA-N	390.439	4.579	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCC2CC2)cc1	587593265	KYQORSSSNSTTHK-XUZZJYLKSA-N	388.419	4.884	0	1	GJAF	
Cc1cc(C(F)(F)F)cnc1-n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587659087	XIOJCRXAUJIECZ-UHFFFAOYSA-N	399.347	4.914	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc3ccc(Cl)cn23)N1	587700995	AAGBCNRFNIVEMM-HUTHGQBESA-N	394.675	4.513	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cncnc3)cc2)N1	587778172	KWBTXTODQYDPOZ-MPBGBICISA-N	398.279	4.669	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3cncnc3)c2)N1	587779990	XECRWPZQGODZHJ-FKIZINRSSA-N	398.279	4.669	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587805940	GWGIHGHYINZYPP-HXPMCKFVSA-N	378.285	4.837	0	1	GJAF	
CCCC[C@]1(Cc2ccccc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962970199	QZVOBGTYUKLXRU-DYESRHJHSA-N	393.861	4.845	0	1	GJAF	
CN(c1ccc(F)cc1[C@H]1c2cccc(Br)c2CCN1C)C1CC1	963289263	KXZGOKBROVCAFZ-HXUWFJFHSA-N	389.312	4.764	0	1	GJAF	
CN1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc3ccccc23)CC1	1772617266	FNHQDFGYELDZKA-UHFFFAOYSA-N	385.874	4.672	0	1	GJAF	
COc1cc(Cl)ccc1O[C@]1(C)CCN(Cc2ccccc2OC(F)F)C1	61904721	SBLIEMPKHYHOEF-HXUWFJFHSA-N	397.849	4.993	0	3	GJAF	
CCCOc1ccc(F)cc1-c1cc(C(=O)Nc2ccc(OC)cc2C)[nH]n1	61908740	HSAZDOGGVQDIHR-UHFFFAOYSA-N	383.423	4.574	0	3	GJAF	
Cn1c2ccccc2c2cc(N3CCCC3)c3c(c21)C(=O)N(c1ccccc1)C3=O	1641863	CEGNVJCRFJMKDK-UHFFFAOYSA-N	395.462	4.732	0	1	GJAF	
COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@H](C)N(C)[C@H]4C)ccc(O)c12	1858759	GWJJRDKEDFSIDL-KBPBESRZSA-N	393.483	4.878	0	1	GJAF	biogenic
O=C1CN(C(=O)CCC2CCCC2)[C@@H](c2ccccc2)c2cc(F)ccc2N1	2456633	XMVGZMMUUYRSAT-QHCPKHFHSA-N	380.463	4.666	0	1	GJAF	
Cc1cc(C)c(NC(=O)c2ccc3[nH]/c(=N\C(=O)OC(C)(C)C)[nH]c3c2)c(C)c1	13533777	DVMZOFCNOFJNSW-UHFFFAOYSA-N	394.475	4.509	0	1	GJAF	
CO/N=C/C(C)=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	13809000	IAHGAOGLLRYQRA-VRIYAKFCSA-N	389.580	4.700	0	1	GJAF	
c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)[C@@H]2CCC[C@H]4CC2)cc1	29484836	XXVQXGKSBMSCHX-DLBZAZTESA-N	397.482	4.910	0	1	GJAF	
COc1cc2c(cc1OCc1ccccc1)[C@H](Cc1ccc(O)cc1)N(C)CC2	38426291	SLPSBJHFCMSEKN-QHCPKHFHSA-N	389.495	4.752	0	1	GJAF	
CCCCCCOc1ccc(-c2nc(C(=O)OCC(C)(C)N(C)C)co2)cc1	82088134	GWIWTEZCJRMKCJ-UHFFFAOYSA-N	388.508	4.798	0	1	GJAF	
c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@H]([C@@H]4CCOC4)N3)n2)cc1	84688194	VIQAUCPQTICPGJ-CNDZOEFASA-N	384.483	4.523	0	1	GJAF	
CC(C)C[C@H]1C[C@]2(CC[C@]3(C(C)C)C[C@@H]23)Oc2c(C=O)c(O)c(C=O)c(O)c21	100772661	DRQVGVASTZKOLP-ICNVXMQJSA-N	386.488	4.830	0	1	GJAF	endogenous,in-man
COc1ccc(-c2ccc3c(=O)n(C)c4cc(-c5cccc(F)c5)nn4c3c2)cc1	169350933	OXOBTKAKWNJOHQ-UHFFFAOYSA-N	399.425	4.668	0	1	GJAF	
COc1nc2cccnc2n1C1CCC(Nc2nc3ccccc3s2)CC1	169352732	VYULUEPNGNRBCR-UHFFFAOYSA-N	379.489	4.645	0	1	GJAF	
O=C(O)CC1CCC2(CC1)CCN(c1cc(OC(F)(F)F)ccc1F)CC2	209053594	OBTYEVSIGAFZBO-UHFFFAOYSA-N	389.389	4.976	0	1	GJAF	
CCNC(=O)Nc1ncc(Sc2ccccn2)cc1Oc1cccnc1CC	299823049	JRYJOYINDXAPDH-UHFFFAOYSA-N	395.488	4.519	0	1	GJAF	
Cc1ccc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)nc1C(=O)O	473124879	XNXUWKUSANWJDB-QKDCVEJESA-N	390.405	4.737	0	1	GJAF	
CCCOc1cc2nc(-c3ccc(OC)nc3Cl)[nH]c2cc1Br	587088508	YPKLYBKMVDZIQR-UHFFFAOYSA-N	396.672	4.838	0	1	GJAF	
COc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c(OC)n1	587096847	LISPXUVFJQFZAQ-UHFFFAOYSA-N	382.419	4.834	0	1	GJAF	
Cc1cc(Br)c2[nH]c(Cn3nc(C(F)(F)F)cc3C3CC3)nc2c1	587116669	AXYIXMPVCJKXNY-UHFFFAOYSA-N	399.214	4.775	0	1	GJAF	
C[C@@]1(C(=O)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587357888	WKBZLXXBPADKGK-NZQKXSOJSA-N	376.383	4.532	0	1	GJAF	
COC1=C(c2ccccc2)Oc2ccccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587409817	UQBBWWRYUPWFJZ-VWLOTQADSA-N	399.446	4.846	0	1	GJAF	
CCc1ccc(-c2csc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)n2)cc1	587453213	WCUFPOXNOXBRFB-IERDGZPVSA-N	377.465	4.870	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCC=C(NNc3ccc(F)cc3)C1)CC2=O	587470216	FKGVMIVAKWYSTC-QHCPKHFHSA-N	396.462	4.872	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC[C@H](C(C)C)C[C@@H]1C(=O)OCC)CC2=O	587480861	PNMGVRUDQHBJRW-TUVUNVSASA-N	388.504	4.684	0	1	GJAF	
CCOc1cc2c(cc1[C@H]1CC(=O)c3ccc4c(c3O1)CCCC4)O[C@@H](C)C2	587536228	SJEXVEFLJYLGFL-LFVRLGFBSA-N	378.468	4.994	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1C12CC3CC(CC(C3)C1)C2	587603055	MPVLYSGJNJQYHJ-LCZQSEHCSA-N	376.452	4.939	0	1	GJAF	
Cc1ccc2c(c1)OCCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608579	LBTJGHSGLUQKBE-XUZZJYLKSA-N	388.419	4.730	0	1	GJAF	
CCOC(=O)c1c(-c2ccc(OCC)c(Cl)c2)[nH]c2c(C(=O)O)cccc12	587637629	DRMFXZSBGYDFQY-UHFFFAOYSA-N	387.819	4.762	0	1	GJAF	
COc1ccc2[nH]cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2c1	587801029	CFIYLJQKDLVNBA-GIGQVBGESA-N	389.268	4.702	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1	587804134	BAXPCPOTWKFYFE-WLRWDXFRSA-N	394.284	4.537	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cnc3ccsc3c2)N1	587857609	LKKGBVDAWHPSEV-MGNBDDOMSA-N	391.309	4.996	0	1	GJAF	
COc1cccc(-c2cc(O)n(-c3cc(Cl)cc(Br)c3)c2O)c1	587940406	KKCPSKCCEWWHFD-UHFFFAOYSA-N	394.652	4.980	0	1	GJAF	
CCO[C@@H](C(=O)N=c1cc[nH]c2ccccc12)c1ccc(Cl)c(Cl)c1	653764351	JDYCJFVAUYHRCD-GOSISDBHSA-N	375.255	4.680	0	1	GJAF	
C[C@H](Oc1ccc(C(C)(C)C)cc1)[C@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32	963021459	HMCYUKOEAOLNCT-QLODZENZSA-N	392.543	4.720	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@](C)(CCc3c(F)cc(Cl)cc3F)c3cccc1c32	963025196	JOXMZCWBNDFOMB-XUSGNXJCSA-N	390.861	4.520	0	1	GJAF	
Fc1ccc([C@@]2(Cc3ccncc3)c3c(F)cccc3C[C@@H]3CCCN32)cc1	963096037	FMVICOOBOZXJCY-URXFXBBRSA-N	376.450	4.867	0	1	GJAF	
Cc1ccc([C@@H]2CCCN2CCCn2nnc(-c3ccc(Cl)cc3)n2)cc1	1857592058	ZWPUOZNCYRPSLF-FQEVSTJZSA-N	381.911	4.529	0	1	GJAF	
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	16925731	CTTMENFEBDZXHA-RMVFICBOSA-N	396.527	4.941	0	1	GJAF	
CN(C)[C@@H]1CCN(c2ccc(NC(=O)c3ccc(-c4cccs4)cc3)cc2)C1	28123329	HWUVUDSVXXNMRO-OAQYLSRUSA-N	391.540	4.808	0	1	GJAF	
CCC(CC)C(=O)Nc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)n1	29063941	WYETWABKEUAPAJ-UHFFFAOYSA-N	389.455	4.914	0	1	GJAF	
COC(=O)[C@@H]1[C@H](c2ccc(-c3cnc4ccccc4c3)cc2)C[C@@H]2CC[C@H]1N2C	36271619	QYQBPUFRGNLMIF-NEUULRRLSA-N	386.495	4.641	0	1	GJAF	
CCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)c(Cl)c1	40411982	ZRMZQPOTHINNRQ-SJORKVTESA-N	378.255	4.769	0	1	GJAF	
CCCC[C@H](Sc1nc(OCCC2CC2)cc(OCCC2CC2)n1)C(=O)O	53296376	AUDRYVXFWHBEQO-INIZCTEOSA-N	394.537	4.570	0	1	GJAF	
CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1c(C)nn(-c2ccccc2)c1Cl	64415665	BDFDFYYTRFGLKE-FQEVSTJZSA-N	392.890	4.840	0	1	GJAF	
Cc1ccccc1[C@@H](O)c1nnc(Nc2cc(C(F)(F)F)ccc2F)s1	82078121	WXKKYKWKOUREGL-CQSZACIVSA-N	383.370	4.830	0	1	GJAF	
CCC(CC)c1nc2c(NCc3ccccc3)ncnc2n1C[C@@H]1CCCO1	82178677	CWOIMDBBGHNJKB-SFHVURJKSA-N	379.508	4.521	0	1	GJAF	
N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1cccc(Cl)c1)C(=O)O	84619824	ACJYMJDGPOZZLK-FQEVSTJZSA-N	397.927	4.777	0	1	GJAF	
COc1cc(OC)c2c(c1Cl)CC(=O)CCCC/C=C\C[C@H](C)OC2=O	169690474	AOEJIUXBZKJWKW-VGVVRCBHSA-N	380.868	4.534	0	1	GJAF	
Oc1ccc(-c2cccc(-c3nc4c(F)cnc(Br)c4[nH]3)c2)cc1	586899178	XPSCZYRFSXAJIB-UHFFFAOYSA-N	384.208	4.899	0	1	GJAF	
CCOc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(O)c1	586992690	RZNFKTRIFAFWLH-UHFFFAOYSA-N	383.403	4.923	0	1	GJAF	
Clc1cccnc1-c1nc(-c2nc3ccc(Br)nc3[nH]2)cs1	587016705	ASCQOWZSSNCYHE-UHFFFAOYSA-N	392.669	4.559	0	1	GJAF	
O=C(/C=C/c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)Nc1ccc(F)cc1	587166924	KFFIPVITNUGCTP-OUKQBFOZSA-N	385.398	4.585	0	1	GJAF	
Fc1ccc2[nH]cc(Cc3nc4c(Br)cnc(Cl)c4[nH]3)c2c1	587175473	UQYGZWZUNSWJOY-UHFFFAOYSA-N	379.620	4.585	0	1	GJAF	
COc1ccc(I)c2c1-c1nc3cccc4c3c(c1C2)CC4	587212374	HGUZSFBOGLWWMB-UHFFFAOYSA-N	399.231	4.518	0	1	GJAF	
O=C(N[C@H](c1ccccc1)c1nc2cc(Cl)c(F)cc2[nH]1)c1ccccc1	587217198	BJMVQMDBSGELRL-LJQANCHMSA-N	379.822	4.875	0	1	GJAF	
C[C@]1([C@H]2CC2(Cl)Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587324968	BGNWIUUGMNGDJC-SOLBZPMBSA-N	381.230	4.843	0	1	GJAF	
Nc1ccc2c(c1)CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339477	UHRSSPQGYZCCTL-ISKFKSNPSA-N	389.426	4.704	0	1	GJAF	
CC(C)c1nc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)co1	587341705	XFXCJPMXPLXWLP-UGKGYDQZSA-N	381.403	4.917	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(F)c(C(F)(F)F)c1F)[C@@H](C2)C3=O	587421360	PNGCCFHMOQXXGE-BBATYDOGSA-N	384.300	4.655	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(C)nn(-c3ccc(F)cc3)c1C)CC2=O	587472621	SDXKDNYWMREQDA-OAQYLSRUSA-N	394.446	4.993	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCN(Cc3ccccc3)C[C@H]1C)CC2=O	587474198	CUYZSPXXWCUYEW-MZNJEOGPSA-N	379.500	4.591	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc3cccc(C(=O)O)c13)CC2=O	587488535	KMHYLDQNINKIJI-FQEVSTJZSA-N	376.408	4.903	0	1	GJAF	
COC(=O)C[C@@]1([C@H](C)c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587526587	UOPAOSNDSWXDBT-VOIUYBSRSA-N	378.468	4.636	0	1	GJAF	
C[C@@]1(C23C[C@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)CC(=O)c2ccc3c(c2O1)CCCC3	587529845	QOPPBVSCDBLQPZ-FCWRGVLXSA-N	394.511	4.961	0	1	GJAF	
C[C@@]1(CCc2cccc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587572378	SJWWWYLSSMOQGZ-REWPJTCUSA-N	378.399	4.884	0	1	GJAF	
C[C@@]1(c2cnc3ccsc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587617501	JUVFQNYHBOYWIG-UGKGYDQZSA-N	389.432	4.879	0	1	GJAF	
CCO/C=C\[C@]1(C(F)(F)Cl)N[C@H](C)Cc2cc(Br)c(F)cc21	587708010	XIDCLJWBHNURNK-SFIVVMFBSA-N	398.650	4.700	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cccs2)(C(F)(F)F)N1	587709187	JDTWQSOKZNBENP-RMLUDKJBSA-N	394.231	4.990	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(-c3ccccc3)no2)N1	587796850	QULGTTLFDFUCDW-JEOXALJRSA-N	387.252	4.867	0	1	GJAF	
CCc1cc(OC)ccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587805393	DIJXPTWFXJKJJV-WLRWDXFRSA-N	378.285	4.783	0	1	GJAF	
CC[C@]1(c2ccc(O)cc2C)N[C@H](C)Cc2cc(Br)c(F)cc21	587834601	SMCZZENYVZNROP-CWTRNNRKSA-N	378.285	4.790	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCc2ccc(O)cc2)N1	587835235	VTFVZIHGBDZKJL-BUXKBTBVSA-N	378.285	4.676	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1c[nH]c2ccccc12	587864016	VYJQDPONDGOQHS-UHFFFAOYSA-N	385.345	4.747	0	1	GJAF	
Fc1ccc2c(c1)-c1cc(n(-c3cc(C(F)(F)F)nc(-c4ccncc4)n3)n1)O2	587874042	OXYOXJABPKGQDG-UHFFFAOYSA-N	399.307	4.655	0	1	GJAF	
COc1ccc2c(c1OC)[C@](c1ccncc1)(C1CCCCC1)N(C)[C@H](C)C2	962564717	HJVYTIIKKNKEFP-MZNJEOGPSA-N	380.532	4.799	0	1	GJAF	
Fc1ccc2[nH]nc([C@H]3c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)c2c1	962636632	IYHDVLYSMMJHNY-CJFMBICVSA-N	398.485	4.538	0	1	GJAF	
Oc1ccc2c(c1)[C@@](c1ccccc1CN1CCCC1)(C1CCCCC1)NCC2	963340003	DROSOBJKMFNLMI-SANMLTNESA-N	390.571	4.958	0	1	GJAF	
Cc1ccncc1[C@@]1(c2ccc(Cl)cc2Cl)NCCc2ccc(O)cc21	963343348	UFSCZCYDWOCGNE-NRFANRHFSA-N	385.294	4.840	0	1	GJAF	
CCCOc1cc2c(cc1OC)[C@@H]1Cc3c([nH]c4ccc(OC)cc34)CN1CC2	1772631087	ASCOAXCJPGEUCZ-QFIPXVFZSA-N	392.499	4.629	0	1	GJAF	
COc1ccc2nc(-c3cccnc3-c3cc(OC)c(OC)c(OC)c3)oc2c1	1911583546	NDUYEOMPBRUWEH-UHFFFAOYSA-N	392.411	4.591	0	1	GJAF	
CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@@H](N)C2	2356826635	LUMBDUWVBHMLQN-YKUDZUIHSA-N	398.615	4.520	0	1	GJAF	
COc1cc2[nH]c(-c3cccc(Br)c3)cc(=O)c2cc1-c1cnco1	593249	OGBXETHSOCNLCF-UHFFFAOYSA-N	397.228	4.621	0	1	GJAF	
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Oc1ccc(OC)cc1	1859647	RVBXTQILDQHMCB-UHFFFAOYSA-N	392.333	4.626	0	1	GJAF	
CC(C)CCN1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@@H](C)C3	7991982	VRSOKMREWFZDNW-SFHVURJKSA-N	380.532	4.526	0	1	GJAF	
NCCCN1CCCCN2CCCC[C@H]2CCCCCCCCCCC1=O	14613127	HDBGIAZFRILRHP-JOCHJYFZSA-N	379.633	4.713	0	1	GJAF	biogenic
CC(C)N(CCOC(=O)c1cc(O)c2c(Cl)cc(Cl)cc2n1)C(C)C	27719958	CYHTYMKDHMNBRJ-UHFFFAOYSA-N	385.291	4.523	0	1	GJAF	
CCCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21	28469311	DQCDHYDRHXLVIM-UHFFFAOYSA-N	375.516	4.530	0	1	GJAF	
Cc1ccc(-c2csc(NC(=O)c3ccc(Nc4ccncn4)cc3)n2)cc1	28952528	OBRPUYRDMXRUQE-UHFFFAOYSA-N	387.468	4.904	0	1	GJAF	
Nc1ccc(-c2ccc(C(=O)c3ccccc3)cc2)cc1NC(=O)c1cccnc1	29127004	BFMLGNUMZSMHPO-UHFFFAOYSA-N	393.446	4.814	0	1	GJAF	
Clc1cc(Cl)c(Cl)c(-c2nnc3sc(-c4ccncc4)nn23)c1	40860861	FTUAWCFZNCAECU-UHFFFAOYSA-N	382.663	4.875	0	1	GJAF	
O=C(O)C1(F)CCN([C@H]2CC[C@@]3(Cc4ccccc4Oc4ccccc43)C2)CC1	64446640	DBFNYFZBHMQFLI-FDDCHVKYSA-N	395.474	4.714	0	1	GJAF	
C/N=c1\[nH]c2cnc(Nc3cccc(OC(F)(F)F)c3)cc2n1-c1ccccc1	82081874	WNVUUKFXQKRLNC-UHFFFAOYSA-N	399.376	4.526	0	1	GJAF	
CCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1	95579137	JSCHKZOSJKQCNC-OAQYLSRUSA-N	398.934	4.645	0	1	GJAF	
CCNC(=O)N(C)C1(c2ccccc2)CCC(c2ccccc2)(N(C)C)CC1	146957356	ULIIEFZWMMPAHZ-UHFFFAOYSA-N	379.548	4.574	0	1	GJAF	
CCCc1c(CCCCC(=O)O)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586990592	LXMZJVCDKUKOHX-UHFFFAOYSA-N	389.451	4.902	0	1	GJAF	
CCOc1cc(/C=C\c2nc3cc(OC)cc(OC)c3[nH]2)ccc1OC(F)F	587130766	PYPWGIFBZCGHLN-VURMDHGXSA-N	390.386	4.751	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCOc3ccc(F)cc32)[C@@H]1c1ccc(F)cc1	587337190	RDYSRSFZQFILOE-GGAORHGYSA-N	394.373	4.707	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](CCOc1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O	587419184	JUHRJQATAZWNEG-CZUORRHYSA-N	379.239	4.587	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccc(OCCc4ccccc4)c1)[C@@H](C2)C3=O	587441039	IYPDMVMIZDSRBG-SQJMNOBHSA-N	386.447	4.805	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4csc(C)n4)cc1)[C@@H](C2)C3=O	587448734	BTPOMKZIUCVUKC-AVRDEDQJSA-N	393.464	4.528	0	1	GJAF	
O=C1C[C@H](c2ccccc2OCCN2CCCC2)Oc2c1ccc1c2CCCC1	587513163	IDJAIEFSTQMECC-XMMPIXPASA-N	391.511	4.747	0	1	GJAF	
C[C@]1(c2cc(F)c(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587557903	PTZHXNZLIMOULY-DYESRHJHSA-N	386.325	4.687	0	1	GJAF	
CCOc1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587596788	OXWSVMHIFQEMBD-NFBKMPQASA-N	376.408	4.668	0	1	GJAF	
Cc1cc2c(cc1C)[C@@]1(CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587610590	PVBHOPIOFSCVGM-ZJSXRUAMSA-N	388.419	4.649	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C)c3ccc(F)cc23)N1	587734875	SDGNRRWPKXMUNR-GIGQVBGESA-N	391.259	4.843	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2Cc2ccco2)N1	587758462	XPBIKDDZDMJHSK-BLVKFPJESA-N	389.268	4.655	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc3cccc(O)c3o2)N1	587828935	PBNSEWAZNIYGEF-DGIBIBHMSA-N	390.252	4.838	0	1	GJAF	
Cc1cccc(-n2ncc3c(N4CC[C@H](c5ccccc5Cl)C4)ncnc32)c1	621477807	NKTBLGLUYHEJLY-INIZCTEOSA-N	389.890	4.771	0	1	GJAF	
CCOC(=O)[C@]1(c2ccc(C)c(F)c2)NCCc2cc(-c3ccccc3)ccc21	962661919	IKWFQXLEPQSZSQ-RUZDIDTESA-N	389.470	4.754	0	1	GJAF	
CC[C@]1(C[C@@H]2CCCO2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962952287	GNUGVFDQBQRRDS-MGPUTAFESA-N	383.454	4.531	0	1	GJAF	
O=C(O)c1cccc2c1[C@]1(c3ccccc3-2)c2c(F)cccc2C[C@@H]2CCCN21	963099437	HERVXVSETWWRBG-LMKMVOKYSA-N	385.438	4.817	0	1	GJAF	
COc1c(Cl)cccc1-c1cc(F)cc([C@@H](CC(=O)O)c2ncco2)c1	1772648488	YWNUALHNZDLMNL-OAHLLOKOSA-N	375.783	4.749	0	1	GJAF	
Cc1cc2c(cc1C)-c1nc(C)c(Cn3cc(-c4ccccn4)nn3)cc1CCC2	1857762362	GQGZPFZBNFSPER-UHFFFAOYSA-N	395.510	4.864	0	1	GJAF	
CCCC=C1OC(=O)C2=C[C@H]3CC[C@@]12[C@@H](CCC)[C@@]31OC(=O)C2=C1CCC=C2	2356566124	WEQUVWKUIZCSNI-PCYOMAODSA-N	380.484	4.922	0	1	GJAF	
CC=C1CN2[C@H]3C[C@H]1[C@@H](COC(=O)c1ccccc1)[C@H]2Cc1c3[nH]c2ccccc12	2356744805	JSGJDMJZVSOTQZ-LPHRJVMESA-N	398.506	4.889	0	1	GJAF	
OC[C@@H]1[C@@H](c2ccc(Cl)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1	13813643	SCZUXGBBFKQVCU-NHCUHLMSSA-N	380.850	4.848	0	3	GJAF	aggregator
N=C(NCCCCCN1CCCCCCC1)NCC12CC3CC(CC(C3)C1)C2	13809088	NAHNQPLOTRBKBB-UHFFFAOYSA-N	388.644	4.753	0	1	GJAF	
Clc1ccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc1	29042425	YNUBXRLSUZAOAE-UHFFFAOYSA-N	375.215	4.999	0	1	GJAF	
Cc1cc(Nc2cc(C3CC3)n[nH]2)nc(NCc2cc(C3CCCCC3)no2)n1	35951002	QMRSHGFHCDGVJC-UHFFFAOYSA-N	393.495	4.777	0	1	GJAF	
CCn1c(C(C)C)c(NC(=O)Nc2ccc(C)c(F)c2)c(=O)n1-c1ccccc1	38157794	NNZGZRJBRZYXCJ-UHFFFAOYSA-N	396.466	4.874	0	1	GJAF	
CON1c2ccccc2[C@@]2(CN=C(SC)S2)[C@H]1Nc1ccccc1Cl	40395353	DZMHRDBULWGLIY-WMZOPIPTSA-N	391.949	4.821	0	1	GJAF	
CC1(C)[C@@H]2C[C@@H](COC(=O)NC(=O)c3ccccc3)[C@]3(C)[C@H]([C@@H]21)C3(Cl)Cl	45322044	TWOCHODVPURRNB-WSVVRNJXSA-N	396.314	4.655	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=C\C(=O)N1CCCC1	58583495	LCQXXXZADYOJBE-REJWRWBPSA-N	383.576	4.859	0	1	GJAF	
Cn1c2ccccc2c2cc(/C=C/Oc3ncccc3-c3cncnc3)cnc21	169338565	ULGWPIBIYYLVGT-CSKARUKUSA-N	379.423	4.628	0	1	GJAF	
CCCCCNC(=O)NCCCC/C=C\CCCCC[C@@H]1SC(=O)NC1=O	203757459	IYOZWKXDNYELCB-AATOQMJSSA-N	397.585	4.504	0	1	GJAF	
COc1ccc(C=O)c2cc(-c3nc4c(F)cc(Br)cc4[nH]3)oc12	586904547	WUUGVTWZVZJFLH-UHFFFAOYSA-N	389.180	4.699	0	1	GJAF	
Fc1cc2[nH]c(-c3cc(Br)ccc3Cl)nc2cc1-n1cccn1	586980391	QXXHXYPTRBDDKZ-UHFFFAOYSA-N	391.631	4.971	0	1	GJAF	
Brc1ccc(NCCc2nc3ccc(Br)cc3[nH]2)cc1	586996588	WGUSVWYUVNVWQJ-UHFFFAOYSA-N	395.098	4.743	0	1	GJAF	
Cc1c(Br)ccc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c12	587070579	QOKPSUCXQHVUBF-LBPRGKRZSA-N	378.701	4.572	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)[C@H](n1cncn1)C[C@@H](C)C4)-c1ccccc1C2=O	587096183	FEXOTGAPOAWOIE-ORAYPTAESA-N	380.451	4.518	0	1	GJAF	
COc1cc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2cn1	587159033	LHGLACWEGCFUCT-LJQANCHMSA-N	383.810	4.927	0	1	GJAF	
Cc1c(Br)cc2nc([C@H](c3ccc(F)cc3)N(C)C)[nH]c2c1C	587164351	TUMDCXOPHWLPGK-KRWDZBQOSA-N	376.273	4.732	0	1	GJAF	
O=C(Nc1ccccc1)c1ccc(-c2nc3c(Br)cncc3[nH]2)cc1	587244517	OFDSIRLHESLAJB-UHFFFAOYSA-N	393.244	4.640	0	1	GJAF	
CN(C)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587332347	DLDNCKMOSKCRGI-LADGPHEKSA-N	391.442	4.872	0	1	GJAF	
COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CN1CCC[C@@H](C)C1	587392758	CVLITNFSWCTOQG-IQMFZBJNSA-N	394.515	4.524	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(Cc4ccccc4)ccc1OC)[C@@H](C2)C3=O	587444372	SSBFLLNXRZEEFS-NBGIEHNGSA-N	386.447	4.783	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(O)cc(Br)c1)CC2=O	587457835	NWQFJTCEEVWSDZ-QGZVFWFLSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc(Cl)c(OC)cc1OC)CC2=O	587460616	NZDJJHIQKVFGJC-OAQYLSRUSA-N	390.863	4.896	0	1	GJAF	
O=C1C[C@@](Cc2ccncn2)(c2ccc(F)cc2)Oc2c1ccc1c2CCCC1	587501062	FKLDZWITYJHOAG-DEOSSOPVSA-N	388.442	4.598	0	1	GJAF	
CCCn1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587576331	IXYGODPMNAWSPD-REWPJTCUSA-N	377.440	4.923	0	1	GJAF	
Cc1nccn1-c1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587576477	JEJYOLBEYFLXLX-URXFXBBRSA-N	398.418	4.589	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCC[C@@H](c1cccnc1)C2	587585543	FSDVHIYQWJSSNF-FBJLLXQBSA-N	387.435	4.845	0	1	GJAF	
CCOc1ccc(C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587595218	KFQQSZXXJQANEH-QPPBQGQZSA-N	390.435	4.754	0	1	GJAF	
CC(C)COC1=C[C@]2(CCC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587597261	QKIJDYRBEMRLLQ-OFNKIYASSA-N	380.440	4.833	0	1	GJAF	
CC(C)CO[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1(C)C	587599787	HLNRUNCYRWICKP-DNVFCKCGSA-N	382.456	4.564	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1cccc(C(F)(F)F)n1	587658860	SZTBFKQVNDAVBG-UHFFFAOYSA-N	385.320	4.606	0	1	GJAF	
CC(=O)[C@@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587701486	NLPGARNPGFVPRH-MGNBDDOMSA-N	396.687	4.608	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3nc(Cl)ccc23)N1	587706616	RAXIEZSQMBIVHG-PWJLMRLQSA-N	394.675	4.742	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3cc(F)ccc32)N1	587736727	WTVQOUQAXVUVCC-WYRIXSBYSA-N	378.260	4.841	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CCOCc2ccccc2)N1	587789477	CILRJDLPUKXLQT-GUYCJALGSA-N	378.285	4.770	0	1	GJAF	
COc1c(C)cccc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587809573	UJCGJBYZJRVUTN-BLVKFPJESA-N	378.285	4.703	0	1	GJAF	
CC(C)[C@]1([C@@H]2CCCCC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21	587823365	PGISRPIDIYOLSJ-BBEGDGIKSA-N	382.317	4.733	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1cc(-c3cccc(Cl)c3)no1)N(C)[C@@H](C)C2	962617254	BYORFMONRJIPLO-ZSEKCTLFSA-N	398.890	4.978	0	1	GJAF	
Cc1c(-c2nsc(=O)o2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12	1857562408	BBERWFXJRYLVFJ-UHFFFAOYSA-N	377.377	4.591	0	1	GJAF	
CCOC(=O)Nc1cccc(CNc2cc(Br)cc3[nH]ncc23)c1	1857609311	UNNVNYGAWISUCE-UHFFFAOYSA-N	389.253	4.506	0	1	GJAF	
Fc1ccccc1OCCc1ccc(CN2CCN(c3ccccc3)CC2)cc1	1857609824	KLPXKWYEQOLPPJ-UHFFFAOYSA-N	390.502	4.769	0	1	GJAF	
CC1=C[C@H](CO)[C@@H](C(C)C)C[C@H]1Cc1nnc(Cc2c[nH]c3ccccc23)o1	2356301032	SANAMFQPFSDVJL-ILZDJORESA-N	379.504	4.531	0	1	GJAF	
O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(SCc3ccccc3)cc2)cc1	28223476	PUQJJRGBGLTXFN-UHFFFAOYSA-N	390.460	4.872	0	1	GJAF	
CC(C)CN1C(=O)CS[C@H]1c1cnccc1-c1ccc(C(F)(F)F)cc1	28819623	QWJIREGVBNKKFR-SFHVURJKSA-N	380.435	4.997	0	1	GJAF	
NC(=S)N1N=C(c2ccccc2)C[C@@H]1c1ccc(OCc2ccccc2)cc1	43011242	ONMCDASJZZFFJT-JOCHJYFZSA-N	387.508	4.660	0	1	GJAF	
O=C(O)C1(F)CCN([C@H]2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1	64448136	VCLTUEPMXZBALZ-URXFXBBRSA-N	393.502	4.513	0	1	GJAF	
Cc1ccc2c(c1)CCN(c1nc(C(=O)c3ccc(F)cc3)nc(C)c1C)[C@@H]2C	64540987	NDPWNYHOSUSGHU-QGZVFWFLSA-N	389.474	4.896	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	72105363	WUGFIKOTIPKZNA-UPVUKQMHSA-N	389.580	4.967	0	1	GJAF	
O=C(c1ccc(F)cc1)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(/C=C/c2ccccc2)cc1	100106473	YBMAYNUYCALJHZ-FGAGNQIYSA-N	398.481	4.576	0	1	GJAF	
CCCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1ccncc1	100703531	NGWDNQUKXGPLLP-OAHLLOKOSA-N	396.516	4.929	0	1	GJAF	
CC(=O)O[C@H]1CC[C@H](Nc2nc(Nc3ccccc3)c3ccccc3n2)CC1	100857087	ILTWEJJNFNHNJJ-HDICACEKSA-N	376.460	4.660	0	1	GJAF	
CC1(C)[C@@H]2[C@@H]3C(Cl)(Cl)[C@]3(C)[C@H](COC(=O)NC(=O)c3ccccc3)C[C@H]21	101913196	TWOCHODVPURRNB-WYGUVQOISA-N	396.314	4.655	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccccc2)[C@H]1C(=O)NC[C@@H](O)c1ccccc1	299873835	AJWFCCXVNFJJNW-XPWALMASSA-N	394.515	4.550	0	1	GJAF	
Ic1cccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12	586884477	QGBJBAAQQZWVQX-KVFJLYFUSA-N	378.257	4.635	0	1	GJAF	
Cc1ccc(-c2nc(-c3nc4cc(Br)c(C)nc4[nH]3)cs2)o1	587016992	QKGKESDIKFWDMC-UHFFFAOYSA-N	375.251	4.721	0	1	GJAF	
O=C(NCc1nc2ccc(Oc3ccccc3)cc2[nH]1)c1cc2c(s1)CCC2	587034891	MUPKRNFLAQCOGS-UHFFFAOYSA-N	389.480	4.835	0	1	GJAF	
Fc1c(F)c(F)c2[nH]c(-c3cccc(OCn4cc(Cl)cn4)c3)nc2c1F	587082318	OFJWGXUZFNKARJ-UHFFFAOYSA-N	396.731	4.673	0	1	GJAF	
O=C1CCc2cc(-c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)ccc2N1	587107676	SVBUFDKVECUYFO-UHFFFAOYSA-N	376.415	4.998	0	1	GJAF	
Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cccc(OC(F)(F)F)c2[nH]1	587116295	BTUOCHYLYDOJOO-UHFFFAOYSA-N	384.667	4.534	0	1	GJAF	
CC1(C)C[C@]2(CC[C@@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587347939	BSHMLTACRGPBIN-BOCKYXSRSA-N	398.430	4.540	0	1	GJAF	
COc1ccc2c(c1)CC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587354602	VHZDNQRWVMJPBU-ISKFKSNPSA-N	390.410	4.741	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccn1-c1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O	587418881	BLFSFVGQTDELHV-HRAATJIYSA-N	399.368	4.993	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(Br)ccc(Cl)c1F)[C@@H](C2)C3=O	587426405	NBBPDCZKZHZGJY-XYZCENFISA-N	397.627	4.739	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc(Cl)cc(OC)c1OC)CC2=O	587463192	WIPUYWAJYOVLSI-OAQYLSRUSA-N	390.863	4.896	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(C)cc(C)cc1-n1cccn1)CC2=O	587478664	SQUWXUSYBCUJKX-OAQYLSRUSA-N	376.456	4.854	0	1	GJAF	
COC(=O)C[C@@]1(c2c(C)cc(C)cc2C)CC(=O)c2ccc3c(c2O1)CCCC3	587527582	XTXWUBAEUJVDCW-RUZDIDTESA-N	392.495	4.914	0	1	GJAF	
COc1ccc(Cl)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587540752	BPTPDRJEQNRQKW-GHTZIAJQSA-N	382.799	4.757	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCc1ccc(F)cc12	587572888	XIQPMFHFYNAAPM-NFBKMPQASA-N	376.383	4.725	0	1	GJAF	
CC(=O)n1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21	587575668	GFBLSOSSBWLHNP-URXFXBBRSA-N	399.402	4.710	0	1	GJAF	
CC(C)(C)[C@@]1(Cc2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587586541	ISSWXUDBVNGJPR-YKSBVNFPSA-N	389.451	4.776	0	1	GJAF	
COc1cccc2c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c12	587591756	WWVYIPRGKFJZRF-AUSIDOKSSA-N	387.391	4.585	0	1	GJAF	
CO[C@H](c1ccccc1)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592399	GWVUYALJWQVSOO-PMOQBDJRSA-N	376.408	4.500	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(F)c(F)c(F)c2)N1	587720579	SMSDNQIWDNXBTD-RBHXEPJQSA-N	388.202	4.803	0	1	GJAF	
CCOc1ccc(F)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587733287	QGAFYUPIKZPRMV-MGNBDDOMSA-N	382.248	4.750	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(Cl)cn1	587853606	ACSPPPLGPOHPEQ-UHFFFAOYSA-N	396.661	4.993	0	1	GJAF	
CCCCNCc1ccc(-c2nc3cccc(C(=O)NCC(C)C)c3o2)cc1	653823127	CQRNAIKYYGWXIF-UHFFFAOYSA-N	379.504	4.770	0	1	GJAF	
COC(=O)c1cc(Cl)cc([C@@H]2c3ccsc3CCN2Cc2cccnc2)c1	963015658	UXOWDIURMXPMQO-HXUWFJFHSA-N	398.915	4.731	0	1	GJAF	
CCOC(=O)CCC[C@@]1(c2ccccc2F)c2c(F)cccc2C[C@@H]2CCCN21	963110527	VPVVSQYCVIAHSS-MHECFPHRSA-N	399.481	4.962	0	1	GJAF	
Cc1sc([C@@H]2NCCc3cccc(Cl)c32)cc1Cn1cc(Cl)cn1	963389587	BVPFXHNTQZRSEY-SFHVURJKSA-N	378.328	4.843	0	1	GJAF	
O=C1OCC(c2ccc(C(F)(F)F)cc2)=C1c1ccc(Br)cc1	1857648867	QKICFKFWESGFAQ-UHFFFAOYSA-N	383.163	4.936	0	1	GJAF	
COc1ccccc1Nc1ncc(F)c(-c2ccc(C(=O)O)c(C(C)C)c2)n1	1857751609	CNCIHPWJSBLKSU-UHFFFAOYSA-N	381.407	4.857	0	1	GJAF	
CN=c1ncc(-c2cncc(O[C@@H](C)c3c(Cl)ccc(F)c3Cl)c2)c[nH]1	1857764482	JUDVEJXSICOCSW-JTQLQIEISA-N	393.249	4.588	0	1	GJAF	
COc1cc2c(c(OC)c1OC)-c1c(ccc(OC)c1OC)C[C@@H](C)[C@H](C)C2	2356407391	WMYDAFFJLZLKPE-ZIAGYGMSSA-N	386.488	4.767	0	1	GJAF	
O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)O[C@@H](C1CCCCC1)C2	72136676	LWQXCNBRBXZHDG-NVXWUHKLSA-N	376.909	4.697	0	3	GJAF	
Clc1cccc(Cl)c1COc1ncn(-c2ccccc2Br)n1	2524284	WLJKEWCZFMKXEG-UHFFFAOYSA-N	399.075	4.916	0	1	GJAF	
Cc1ccc(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)cc1	13725252	BPVQCNKNVGULBA-UHFFFAOYSA-N	381.520	4.572	0	1	GJAF	
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CCC[C@H]1O	13912589	XBTDIGWGOZVBHQ-VQTJNVASSA-N	386.455	4.559	0	1	GJAF	
Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCCN1CCOCC1	27432679	TULLWDQUYQARHD-UHFFFAOYSA-N	399.585	4.588	0	1	GJAF	
COc1cc(C(=O)c2sc3cc(C)ccc3c2N(C)C)cc(OC)c1OC	28642765	LMTWZYDYEHXJOK-UHFFFAOYSA-N	385.485	4.533	0	1	GJAF	
Clc1cc(Cl)c2c(c1)[C@@H](NCCCNc1nc3ccccc3[nH]1)CCO2	45228449	SJUQWCNEVSZOJF-HNNXBMFYSA-N	391.302	4.785	0	1	GJAF	
CN1C(=O)CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C(=O)OC(C)(C)C)CC[C@@H]4[C@@H]3CC[C@@H]12	169370253	AENAMZRBTXTPMX-GVOHNIQESA-N	389.580	4.808	0	1	GJAF	
CCCc1[nH]c(=O)c(Cc2cnc3ccccc3c2)c2cc(OC)c(OC)cc12	169703381	DBPVNUHNZMDYPS-UHFFFAOYSA-N	388.467	4.637	0	1	GJAF	
Cc1ccc(C)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc12	586936133	HKSCMQXKIZDJDL-INIZCTEOSA-N	391.924	4.509	0	1	GJAF	
O=C(c1ccccc1)c1ccc2[nH]c(C(=O)Nc3ccccc3Cl)nc2c1	587060996	YOOQAAWIYQUWQW-UHFFFAOYSA-N	375.815	4.700	0	1	GJAF	
Cc1cc(Cl)ccc1-n1cccc1-c1nc2nc(C(F)(F)F)ncc2[nH]1	587066548	MQSBIIRPUJMDMV-UHFFFAOYSA-N	377.757	4.791	0	1	GJAF	
CCOC(=O)c1nc2cccc3c2c(c1CC(F)(F)F)-c1ccccc1C3=O	587103077	ASKLFLHVSCUNNC-UHFFFAOYSA-N	385.341	4.728	0	1	GJAF	
Nc1ccc(-c2ccc3nc(C[C@H](N)c4cccc5ccccc45)[nH]c3c2)cc1N	587259184	YHMATWRWEXZYIL-NRFANRHFSA-N	393.494	4.790	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@H]2c2cccnc2)[C@@H]1c1ccc(F)cc1	587333193	BOBGKDDTEUCYFD-FJIJXJHWSA-N	389.426	4.992	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCN(C3CCCC3)C2)[C@H]1c1ccc(F)cc1	587342242	CVAFIHLQOAHWRY-UPVQGACJSA-N	395.474	4.667	0	1	GJAF	
COc1cc2c3c(c1)O[C@](Cc1cccc(F)c1)(c1cccc(F)c1)[C@@H](C2)C3=O	587427978	KRNGLMLRTPUZKJ-GBXCKJPGSA-N	392.401	4.859	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(O)cc(Br)cc1F)CC2=O	587465598	IYNGUBFEQQAQMY-INIZCTEOSA-N	395.224	4.658	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(C)nn(C)c1Oc1ccccc1)CC2=O	587474963	ITSYWHMHDCDLPY-HXUWFJFHSA-N	392.455	4.885	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CC[C@H](C1)N2Cc1ccccc1	587488584	QCJCZQJSTVCSJN-XMZFGDCGSA-N	391.511	4.876	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)cc(Cl)c1O	587570696	XGGQWHNADPYHBI-JXFKEZNVSA-N	386.762	4.593	0	1	GJAF	
COc1ccc(Cl)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587695641	OHTUZVAWSUGJCW-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
Cc1cc(CC[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C)n1	587768003	CDVJGVPFDVAZOJ-BFUOFWGJSA-N	377.301	4.808	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3cnccn3)c2)N1	587772207	DXZJIDSPRPBBTA-MPBGBICISA-N	398.279	4.669	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccccn2)N1	587775344	ZHLWPOLTTLUSSC-SZNDQCEHSA-N	397.291	4.809	0	1	GJAF	
CCO[C@@H]1C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C12CCCC2	587808415	GNQCPYNJMXKUKU-WILYLXEWSA-N	382.317	4.687	0	1	GJAF	
CCC(=O)C[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587814205	RUWQNNRFXXTSEN-RNODOKPDSA-N	390.296	4.735	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cc1cccc(C(F)(F)F)c1	587871427	WUXGLOCICKKYAJ-UHFFFAOYSA-N	392.352	4.990	0	1	GJAF	
Cc1ccc(-c2cc(O)n(-c3cc4cnccc4c(Br)n3)c2O)cc1	587939991	GOTUTZMFCAJVSW-UHFFFAOYSA-N	396.244	4.570	0	1	GJAF	
CCOc1ccc([C@H]2CC(=O)c3c(O)c(C)c(OCC)c(C)c3O2)cc1OC	685935603	CXDQQUQJAFUERW-QGZVFWFLSA-N	386.444	4.522	0	1	GJAF	biogenic,in-vitro
CCOC(=O)[C@@]1(CCc2ccccc2)NCCc2cccc(-c3ccccc3)c21	962670539	RSIKQHUHABUGFY-SANMLTNESA-N	385.507	4.891	0	1	GJAF	
C[C@@H]1C[C@@]2(CN1Cc1ccccc1)c1ccsc1CCN2Cc1cccnc1	962996212	OFLPMJNBGJZBOY-NTKDMRAZSA-N	389.568	4.691	0	1	GJAF	
COc1ccc([C@@]2(c3ccnc(C)c3)c3ccc(F)cc3C[C@@H]3CCCN32)cc1	963113154	SDCLMRYDQHCJEW-WIOPSUGQSA-N	388.486	4.850	0	1	GJAF	
Nc1n[nH]c2c1c(Nc1ccc(Cl)cc1)nc1ccc(Br)cc12	1772607883	PRPJBRSCOLKGHN-UHFFFAOYSA-N	388.656	4.853	0	1	GJAF	
Fc1ccc([C@@H](Cn2cncn2)OCc2ccc(Cl)c(Cl)c2)c(F)c1	1857767799	VSSAHLRMVWZOBO-QGZVFWFLSA-N	384.213	4.821	0	1	GJAF	
NCCCN1CCCN2CCCC[C@H]2CCCCCCCCCCCC1=O	2356774336	VUYHCSCZHZGRCF-JOCHJYFZSA-N	379.633	4.713	0	1	GJAF	
CC(=O)Nc1cccc(-c2ccc3c(c2)N(CC2CCCCC2)C(=O)COC3)c1	205233550	YHFTUOBXNHFJNI-UHFFFAOYSA-N	392.499	4.756	0	3	GJAF	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccs2)[C@@H]2C(=O)CCCC2=N1	4168343	PHVZDATZCXTFQS-VQTJNVASSA-N	382.460	4.707	0	1	GJAF	
CC[C@@H](C)NCc1c(C(=O)O)n(Cc2ccc(C)cc2)c2cc(OC)ccc12	6794557	CCPKVHBVBFYBJG-MRXNPFEDSA-N	380.488	4.593	0	1	GJAF	
CCCCCn1cc(C(=O)N[C@@H]2CCCc3ccccc32)c(=O)c2ccccc21	13678347	WEYCXMJNFXQFNI-JOCHJYFZSA-N	388.511	4.999	0	1	GJAF	
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C	13783379	PSGAAPLEWMOORI-QTTLHCPYSA-N	386.532	4.655	0	1	GJAF	
CCCC[C@]1(c2ccccc2)CC(=O)[C@@H](SCCc2ccccc2)C(=O)O1	17783328	NYPQEOFCSZMDMA-FYYLOGMGSA-N	382.525	4.933	0	1	GJAF	
O=C(O)c1ccc(F)cc1-c1ccc2c(c1)OC[C@H](CCc1ccccc1)[C@H]2O	29477320	QSQKQZWPLBHMAB-GAJHUEQPSA-N	392.426	4.866	0	1	GJAF	
COc1cc2nc(N3CCC(C)CC3)nc(NCCC(C)(C)C)c2cc1OC	82128889	IDLXHIZYVUACQE-UHFFFAOYSA-N	386.540	4.731	0	1	GJAF	
CCC(CC)c1nc2c(NCc3ccc(F)cc3)ncnc2n1C[C@@H]1CCCO1	82186003	FWBRDOMQOUTALJ-SFHVURJKSA-N	397.498	4.660	0	1	GJAF	
c1cnc(OC2CCN(c3nccc4ccccc34)CC2)c(C2CCOCC2)c1	96168970	RGSZEIHDGHFZLV-UHFFFAOYSA-N	389.499	4.572	0	1	GJAF	
O=c1[nH][nH]c(-c2ccc(C(F)(F)F)cc2)c1Cc1c(O)ccc2ccccc12	169311763	PYGNEMLHUNTTLH-UHFFFAOYSA-N	384.357	4.838	0	1	GJAF	
Cc1ccc2nc([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2c1C	586938262	PNIGTNAGVJMAHV-QGZVFWFLSA-N	391.924	4.509	0	1	GJAF	
Cc1cccnc1NC(=O)Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	586997916	WQWJTBQTNRQJGT-UHFFFAOYSA-N	393.446	4.639	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(C3(Cc4ccc(Cl)cc4)CC3)nc2c1	587074496	YKSMPNZEJNJZHW-UHFFFAOYSA-N	375.255	4.931	0	1	GJAF	
COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1F	587339272	YKTZDLRMLCDTTJ-GMAHTHKFSA-N	396.389	4.953	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccccc1-c1ccc(C(=O)O)cc1)[C@@H](C2)C3=O	587449904	KBLZYVLANUCJLM-WMZHIEFXSA-N	386.403	4.549	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C(C)=O)(c1ccc(C(F)(F)F)cc1)CC2=O	587464523	RYYPZNGBKFOLDX-FQEVSTJZSA-N	392.373	4.813	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)(c1ccc(OCC)cc1)CC2=O	587468686	JLHDVDPNZMKAOR-ZXYASIKESA-N	395.499	4.679	0	1	GJAF	
COc1ccc([C@@]2(CCCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587522713	HEKFCKGIOZMVBN-XMMPIXPASA-N	394.467	4.690	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)cc2)N1	587677607	IFPMGNOIIWJCER-JDNHERCYSA-N	399.101	4.974	0	1	GJAF	
Cc1cc(CC[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C)n1	587768006	CDVJGVPFDVAZOJ-DJJJIMSYSA-N	377.301	4.808	0	1	GJAF	
CC(C)C(=O)[C@@H]1CCCC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587824469	WZANEDQHTNADLH-SPKLELGKSA-N	382.317	4.733	0	1	GJAF	
C[C@H]1C[C@@H]1c1ncc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)s1	587855292	UJNQOYAAVFNKQF-RTEHFCDPSA-N	381.314	4.792	0	1	GJAF	
O[C@@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccc(-c2ccccc2)cc1	653858609	IXTSJHJQHRFZQZ-JIMJEQGWSA-N	390.571	4.553	0	1	GJAF	
O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1nc2ccccc2[nH]1	1772584228	AISDSPKQUIXVOR-UHFFFAOYSA-N	386.480	4.563	0	1	GJAF	
Cc1n[nH]c(C)c1-c1cc(-c2c(C)noc2C)cc2nc([C@@H]3CC3(F)F)[nH]c12	1772615263	JNVBHNSZQLRLBF-AWEZNQCLSA-N	383.402	4.964	0	1	GJAF	
O=C(Nc1ccc2[nH]ccc2c1)c1cccc(NC(=O)c2cccc(Cl)n2)c1	1857757419	VVBJLJWCPYEEII-UHFFFAOYSA-N	390.830	4.721	0	1	GJAF	
COc1ccc([C@@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@H](C)[C@H]2C)cc1OC	2356572346	YCVPIUIGBBJALE-JRWOZQDASA-N	386.444	4.526	0	1	GJAF	
CCN(CC)CCC[C@@H](C)NCc1ccc(OCc2ccccc2)c(OC)c1	4379058	FEIYAPKFLZXCAY-HXUWFJFHSA-N	384.564	4.874	0	1	GJAF	
CCCC(=O)Oc1c2c(c(OC(=O)CCC)c3cc(Cl)ccc13)OCCO2	26261401	DWNXNMQWXCLDCX-UHFFFAOYSA-N	392.835	4.675	0	1	GJAF	
Cc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(-c3cncnc3)cc2)cc1	28474052	LWJJWCUIWNFIMD-UHFFFAOYSA-N	390.450	4.706	0	1	GJAF	
C=Cc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1	59182387	STQYXQGAZSYWDR-UHFFFAOYSA-N	378.482	4.634	0	1	GJAF	
O=C(O)C1CCN([C@H]2CC[C@]3(Cc4ccccc4Oc4ccccc43)C2)CC1	64446634	UFCXUUIZIMGORH-CYFREDJKSA-N	377.484	4.622	0	1	GJAF	
CCN(CC)CCNCc1nccc2c3ccccc3n(Cc3ccccc3)c12	72105199	ULBKRCWGLNMADA-UHFFFAOYSA-N	386.543	4.669	0	1	GJAF	
O=C1CS[C@H](c2ccccc2)N1CCCNc1ccnc2cc(Cl)ccc12	72106269	KPDHJLHALAQCBJ-OAQYLSRUSA-N	397.931	4.964	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2ccc(F)cc2)n1	82136262	MHLRZDQIJMPKPV-JXFKEZNVSA-N	398.526	4.683	0	1	GJAF	
O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@H](c1cccc(-c2ccccc2)c1)O3	96269869	UDHNMJLGTSWZMY-WZONZLPQSA-N	388.419	4.817	0	1	GJAF	
COC(=O)C1=C(c2ccc(O)cc2)[C@H]2O[C@H]1C(c1ccccc1)=C2c1ccccc1	101405549	RWGIXXJAEMQTPD-DQEYMECFSA-N	396.442	4.711	0	1	GJAF	
Cc1ccccc1-c1[nH]c(C(=O)NC[C@H]2CCCO2)cc2c3ccccc3nc1-2	102767168	WEXUTYRSGLZPOA-MRXNPFEDSA-N	385.467	4.552	0	1	GJAF	
COc1cc(OC)c2[nH]c(COc3ccccc3C3SCCS3)nc2c1	587043352	YZSNBOKHIDOLGX-UHFFFAOYSA-N	388.514	4.638	0	1	GJAF	
Cc1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1	587167301	LXIUKPJHLVBZRP-UHFFFAOYSA-N	387.461	4.540	0	1	GJAF	
COc1ccc(C)cc1NCCCc1nc2cc(Br)cc(F)c2[nH]1	587228931	KIESASYGDOGFEJ-UHFFFAOYSA-N	392.272	4.826	0	1	GJAF	
CC(C)(C)OC(=O)NC1(c2nc3cc(Cl)c(Cl)cc3[nH]2)CCC(=O)CC1	587235171	FZSIXVGMDYDINF-UHFFFAOYSA-N	398.290	4.733	0	1	GJAF	
C[C@]1(CCc2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587353891	OCIWRVKFSUHDJA-ISKFKSNPSA-N	392.426	4.987	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(OC(F)(F)F)cc1)(C(C)C)O2	587382282	LGMZADBZWKURRZ-LJQANCHMSA-N	379.378	4.993	0	1	GJAF	
COC(=O)c1ccccc1-c1ccccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587399128	IQUKCZOLKFAWBQ-JOCHJYFZSA-N	387.435	4.737	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1c[nH]c(Br)c1C)CC2=O	587457719	BOEBOGYVMNFRIU-GOSISDBHSA-N	378.266	4.624	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@H]1CCC[C@H]1C(=O)O)CC2=O	587489549	NVDCNZUGBZMULZ-LNZPYGSCSA-N	394.467	4.706	0	1	GJAF	
Cc1nn(C2CCCC2)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587581150	KHRHLHRVPIHRQK-NFBKMPQASA-N	390.439	4.715	0	1	GJAF	
CCc1ccc2c(c1)[C@@]1(CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587606779	DPJDSIKHNLHGEQ-XUZZJYLKSA-N	388.419	4.594	0	1	GJAF	
CC1(C)Cc2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc2O1	587617733	QTMALMNFLJZTLF-OFNKIYASSA-N	388.419	4.809	0	1	GJAF	
COC(=O)c1[nH]c2ccc(F)c(Cl)c2c1C(=O)c1cccc(OC(F)F)c1	587629053	DTFGKHYAFPOHNP-UHFFFAOYSA-N	397.736	4.579	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cnc3ccoc3c2)N1	587778144	HWMWOHWUZXQMJW-XTZNXHDOSA-N	375.241	4.527	0	1	GJAF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(I)cnc2[nH]1	587950852	DKNNKGKQONJDHS-OSMZGAPFSA-N	399.276	4.609	0	1	GJAF	
CCOC(=O)c1ccc(Nc2nc(-c3cccnc3C)nc3ccccc23)cc1	653702289	PWEAHUGAGZEDQA-UHFFFAOYSA-N	384.439	4.921	0	1	GJAF	
COc1ccc2c(c1)[C@H](c1cc(C(=O)c3ccccc3)cn1C)N(C(C)C)CC2	962095622	ZIOJRMFTPVXOOX-XMMPIXPASA-N	388.511	4.621	0	1	GJAF	
COc1ccc(-n2c(C)c(C)c([C@@H]3NCCc4c3c(C(C)C)nn4C)c2C)cc1	962922211	WDHDQDYDJALCML-DEOSSOPVSA-N	392.547	4.503	0	1	GJAF	
CN(C)CCCCOc1ccc([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1	963110392	MVKGFULEOFTCFU-XUZZJYLKSA-N	382.523	4.656	0	1	GJAF	
CCOC(=O)C[C@@]1(c2ccc(Cl)s2)c2c(F)cccc2C[C@H]2CCCN21	963111103	REZVGNAWQDFREC-JLTOFOAXSA-N	393.911	4.758	0	1	GJAF	
CC(C)c1c(O)nc(=O)n(COCc2ccc(F)cc2)c1CC1CCCCC1	1772582133	PSZBXCQMUBPUMS-UHFFFAOYSA-N	388.483	4.509	0	1	GJAF	
O=S(=O)(Nc1ccc2c(ccn2Cc2ccc(F)cc2)c1)C1CCCCC1	1857612674	TUQRXLUBQWULPJ-UHFFFAOYSA-N	386.492	4.903	0	1	GJAF	
Cc1ccc(C(=O)NC[C@@H](/C=C/c2ccccc2)OC(=O)c2ccc(C)cc2)cc1	1857637377	NMLNOCRVDNGMIM-SKELBMGJSA-N	399.490	4.972	0	1	GJAF	
CN(C)C(=O)c1ccc(OCCCCCC2CCC3(CC2)OCCCO3)cc1	1857762250	WYYMFMQWLHLSDU-UHFFFAOYSA-N	389.536	4.651	0	1	GJAF	
O=C(NCc1ccccc1)[C@H](c1ccccc1)n1c(C2CC2)nc2ccccc21	95568576	GAJKRPDXVURQAH-QHCPKHFHSA-N	381.479	4.820	0	3	GJAF	
COc1ccc2c(c1)OC[C@H]1c3cc(OC)c(OCc4ccccc4)cc3O[C@H]21	6484840	OYZJMWNTTGTNBX-YADARESESA-N	390.435	4.893	0	1	GJAF	
COc1cc2c(cc1Cl)CCN(CCCCN(C)C)C[C@@H]2c1ccccc1	13743890	WOPDWQCRTGCGSI-OAQYLSRUSA-N	386.967	4.680	0	1	GJAF	
Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cccc(F)n1	28770246	SZMUSPFEDHMLKC-UHFFFAOYSA-N	395.356	4.918	0	1	GJAF	
CCCCCNC(=O)C1=C(C)Nc2ccnn2[C@@H]1c1ccc(Cl)c(Cl)c1	40412873	ZHCFAJLRTANAHT-GOSISDBHSA-N	393.318	4.785	0	1	GJAF	
O=c1cc(NCCCCNCc2cccc(C(F)(F)F)c2)[nH]c2ccccc12	45192496	HXLCJDZAMSKTCC-UHFFFAOYSA-N	389.421	4.529	0	1	GJAF	
O=C(NCc1ccc(CSc2nc3ccccc3s2)cc1)c1ccncc1	204983795	YPFPLIIFSXPVNY-UHFFFAOYSA-N	391.521	4.914	0	1	GJAF	
Cc1nc2c(n1-c1ccccc1)CCN(C(=O)c1cccc(Cl)c1Cl)C2	225969017	BPMCCQKTJOHNAV-UHFFFAOYSA-N	386.282	4.686	0	1	GJAF	
CCCOc1cc2nc(CCc3cccc(O)c3)[nH]c2cc1Br	586896987	OHKZPPBNWUKJOI-UHFFFAOYSA-N	375.266	4.605	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cnc4[nH]cnc(Cl)c3-4)nc3ccc(O)c1c23	586987316	VONZXODVAXIPPS-UHFFFAOYSA-N	398.809	4.695	0	1	GJAF	
Fc1cnc(Br)c2nc(-c3ccc(-c4nccs4)s3)[nH]c12	587024171	XKTQWOUNJWXVCB-UHFFFAOYSA-N	381.255	4.712	0	1	GJAF	
CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cc(Cl)cnc4[nH]3)c2C1	587032654	ZWBSZSIKSJEREL-UHFFFAOYSA-N	390.896	4.633	0	1	GJAF	
CC(C)(C)OC(=O)[C@H]1CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O	587105626	BNHFSIWZIYLBRW-AWEZNQCLSA-N	385.463	4.893	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2cnc3ccccc3c2[nH]1	587166828	AZFSWSFRBKKXLB-SFHVURJKSA-N	375.407	4.619	0	1	GJAF	
CCc1noc(C)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587345490	JCFJLXDSLPHNRW-IFMALSPDSA-N	381.403	4.664	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3cc(O)ccc32)[C@@H]1c1ccc(F)cc1	587350467	GUMCITIAIMMDKT-ISKFKSNPSA-N	390.410	4.828	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](C1(NC(=O)OC(C)(C)C)CCCC1)CC2=O	587471564	TXBJAVOXBCSQQC-SFHVURJKSA-N	389.492	4.516	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCc3c1[nH]c1cc(N)ccc31)CC2=O	587484941	OTJCXJAHPSMOGY-HSZRJFAPSA-N	376.456	4.605	0	1	GJAF	
C[C@H](Oc1ccccc1)[C@@]1(/C=C\N(C)C)CC(=O)c2ccc3c(c2O1)CCCC3	587513642	SXRQEODOQQXXCC-QBLVRWAGSA-N	391.511	4.812	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2ccc(F)cc12	587570197	NIWVDHUPVRIDHW-DENIHFKCSA-N	375.355	4.716	0	1	GJAF	
O=C(c1ccccc1Oc1ccccc1)n1ncc2ccc(Cl)cc2c1=O	587651457	AAOPZPMASCVWDP-UHFFFAOYSA-N	376.799	4.531	0	1	GJAF	
C[C@H]1C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)ccc2O1	587733430	OIURLZIZMWMKAM-FDMGOTLNSA-N	394.259	4.676	0	1	GJAF	
Cc1ccc2oc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2n1	587780033	XSEBKOWLZMLOBH-WLRWDXFRSA-N	389.268	4.836	0	1	GJAF	
COc1ccc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c(OC)c1C	587787103	KNHSGRNMJZRLSP-UHFFFAOYSA-N	383.192	4.596	0	1	GJAF	
CSC[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587848530	XDBPVQZUPHDKTB-SGTLLEGYSA-N	380.326	4.729	0	1	GJAF	
C[C@@H]1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@@]2(C)[C@]12CC[C@]1(CCOC1)O2	618001846	QETHKRDIJLVIMV-RJNDBBCYSA-N	378.553	4.699	0	1	GJAF	
Brc1cnc2c(c1)c(CN1CCCCC1)cn2Cc1ccccc1	1857773670	NWCZIGRXFMNFER-UHFFFAOYSA-N	384.321	4.833	0	1	GJAF	
COC(=O)c1ccc2c(c1)C[C@]1(O2)[C@H](C)CC[C@H](OC(=O)CC(C)C)C1(C)C	2356610456	KWSVMEHTFOXRLY-VVWXKSFDSA-N	388.504	4.561	0	1	GJAF	
COc1ccc(-c2cc(NC(C)=O)c3ncc(-c4ccccc4)n3c2)c(OC)c1	61905887	ZKZYUDDFYVCJSE-UHFFFAOYSA-N	387.439	4.644	0	3	GJAF	
O=C1[C@H](SCCc2ccccc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1	3825864	HCAGNDUWRWEITK-FGZHOGPDSA-N	393.483	4.964	0	1	GJAF	
Fc1ccccc1-c1nc2ccn(Cc3ccc(Br)cc3)cc-2n1	3937400	HLFJMXLDHKSAOD-UHFFFAOYSA-N	382.236	5.000	0	1	GJAF	
CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(Cl)nc32)CC1	26015214	ZVZFJAIIYGYWMA-UHFFFAOYSA-N	387.310	4.931	0	1	GJAF	
C[C@H](Nc1cc(-c2ccoc2)nc(-n2cnc3ccncc32)n1)c1ccccc1	36348861	JGJPJLWZMJEYPN-HNNXBMFYSA-N	382.427	4.644	0	1	GJAF	
c1cc2c(cc1OCC1CCSCC1)CCC1(CCN(C3CCC3)CC1)O2	73225007	VHABVERYNGLMMN-UHFFFAOYSA-N	387.589	4.921	0	1	GJAF	
COc1cc(Nc2nccc3[nH]c(-c4ccccc4)cc23)cc(OC)c1OC	82082300	ZPNWLSFCIZYSKE-UHFFFAOYSA-N	375.428	4.999	0	1	GJAF	
COC(=O)c1ccccc1-c1nnc(Nc2nc3ccc(Cl)cc3s2)o1	98082606	KQELOLRKPCXTAB-UHFFFAOYSA-N	386.820	4.530	0	1	GJAF	
Cc1ccc(Oc2ccc(CNC(=O)c3c4c(nn3C)[C@H](C)CC4)cc2)cc1	103275542	DGOSVRFEWKNRAX-MRXNPFEDSA-N	375.472	4.501	0	1	GJAF	
CCC(CC)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1	141804729	ZCKFGZKHQMPAHJ-UFYCRDLUSA-N	387.545	4.516	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C5=NC(C)(C)CO5)CC[C@@H]4[C@@H]3CC[C@@H]12	169324034	KYTWLZPAXXXAGY-OTTOILDPSA-N	386.580	4.673	0	1	GJAF	
Cc1cc(N2CCC(NC(=O)Nc3ccc(Cl)cc3)CC2)c2ccccc2n1	299860037	GJHFWIYACRNKBC-UHFFFAOYSA-N	394.906	4.987	0	1	GJAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	586891492	RITMJFHDAZAVID-DNVCBOLYSA-N	389.908	4.921	0	1	GJAF	
O[C@@H]1C[C@H](c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c2ccccc21	586903854	QOYVCRMOBNPPAO-GXFFZTMASA-N	397.194	4.913	0	1	GJAF	
CC(C)(C)c1cccc2nc(CNC(=O)c3cccc(C(F)(F)F)c3)[nH]c12	587110920	GOIDFISDCSFEPK-UHFFFAOYSA-N	375.394	4.809	0	1	GJAF	
Cc1ccc(/C=C/c2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1F	587146413	KXXPNCBREMEVBX-SNAWJCMRSA-N	375.197	4.642	0	1	GJAF	
COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cccc(OC)c3[nH]2)c1	587146991	DWKHJLMVXALCHY-UHFFFAOYSA-N	392.386	4.751	0	1	GJAF	
COC(=O)c1cccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c12	587149210	HYXUQOFCMKOFJD-HXUWFJFHSA-N	375.403	4.690	0	1	GJAF	
COc1cccc(F)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587330424	HOKFNYNUJPIMFB-NFBKMPQASA-N	396.389	4.953	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccn1-c1ccc(Br)cc1)O2	587374882	ZSFUWFAPFNMLSM-LJQANCHMSA-N	397.272	4.837	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(-c3ccccc3)nc3ncccn13)CC2=O	587492877	YGBPHRSUUDMOJB-FQEVSTJZSA-N	399.450	4.761	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(C(=O)C3CCOCC3)c1)CC2=O	587493185	SVVIDAPPIQIAHY-JOCHJYFZSA-N	394.467	4.661	0	1	GJAF	
CC(C)(C)c1cccc2c1NC(=O)[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587523896	IRIXZNUBURPQBA-DEOSSOPVSA-N	375.468	4.676	0	1	GJAF	
CC(C)(C)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1	587590203	YEKFXBONIBBUOQ-DENIHFKCSA-N	375.424	4.788	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1cc[nH]c1	587591823	XBTGWPRUMMVOSG-XUZZJYLKSA-N	383.403	4.626	0	1	GJAF	
Cc1[nH]c2c(C)cc(Cl)cc2c1-n1ncc(I)c1C	587624441	JNNGEJPVMVPISD-UHFFFAOYSA-N	385.636	4.537	0	1	GJAF	
Cc1scc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c1-c1ccccc1	587653431	HJVMJGWWRCURDO-UHFFFAOYSA-N	380.856	4.775	0	1	GJAF	
O=C(c1cc2ccccc2o1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587660868	ULWZZGDWPKIAOW-UHFFFAOYSA-N	384.366	4.637	0	1	GJAF	
COc1cccc(Cl)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587692118	JVXSUCVJKQUOQL-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncccc2C(F)(F)F)N1	587714616	WEMCGLKJQNBNQJ-GLEZIHRCSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ccccc3)CC2)N1	587770786	USTUSCSXOFMGGO-CQSZACIVSA-N	389.312	4.618	0	1	GJAF	
Cc1cn2c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(C)nc2s1	587858220	ZNBGJGBAHUKOGM-VXJOIVPMSA-N	394.313	4.538	0	1	GJAF	
CO[C@H](C)COC1CCC(c2nc3cc(Br)c(F)cc3[nH]2)CC1	587951218	GBRJIJXHOBVQEN-VOMCLLRMSA-N	385.277	4.542	0	1	GJAF	
FC(F)(F)c1cccc2c1[C@@H](c1csc(C3CC3)n1)NCC21CCOCC1	962949566	CMFYTNBKVYSKTI-QGZVFWFLSA-N	394.462	4.780	0	1	GJAF	
c1ccc([C@]2([C@H]3CCCCN3)c3ccsc3CCN2Cc2cccnc2)cc1	962999946	SRPQFTOXTGRABR-DNQXCXABSA-N	389.568	4.587	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@H]3c1ccccc1-c1ccccc1C=O	963049136	VDQMKFZXMRJCSK-SANMLTNESA-N	394.474	4.958	0	1	GJAF	
COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(F)ccc4o3)cc2)cc1	1857576533	LTEYSSJPPWNINJ-UHFFFAOYSA-N	392.386	4.660	0	1	GJAF	
O=C(Nc1cccc(F)c1)c1cc(O)nc2cc(-c3cccnc3F)ccc12	1857644442	LUAILHAZRYZHMV-UHFFFAOYSA-N	377.350	4.533	0	1	GJAF	
COc1ccc([C@@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@@H](C)[C@H]2C)cc1OC	2356572347	YCVPIUIGBBJALE-QVEMZERUSA-N	386.444	4.526	0	1	GJAF	
CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)C=Cc2ccc(O)cc2)C1	2356601027	GXBJQSIDGYHXDO-RBVMOCNTSA-N	384.516	4.861	0	1	GJAF	
COc1cc(-c2nc(N3CCCC[C@@H]3C)c3ccccc3n2)cc(OC)c1OC	752851	NIKYXKGZGRHQFM-HNNXBMFYSA-N	393.487	4.701	0	1	GJAF	
CCOC(=O)c1c(C)nc2c(OCc3c(Cl)cccc3Cl)cccn12	27643539	QAZPOSVSTNVUQG-UHFFFAOYSA-N	379.243	4.705	0	1	GJAF	
Cc1ccc([C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Br)cc3)O2)cc1	28766683	KMZAWJQKQDNJHC-VQTJNVASSA-N	399.288	4.595	0	1	GJAF	
O=C(N[C@H]1CCCN2c3cc(Cl)ccc3Cc3ccccc3[C@H]12)C(F)(F)F	29037483	HAXRSFLRCIBMMN-FUHWJXTLSA-N	394.824	4.633	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H]1C[C@H]3C[C@H](C3(C)C)[C@@]1(C)O2	29063205	XPIQRNXFCGGGHZ-UTNBYVNNSA-N	386.488	4.515	0	1	GJAF	
Brc1ccnc(-c2cccc(-c3cc(Br)ccn3)n2)c1	39162270	PSJIQNXIJXOZMF-UHFFFAOYSA-N	391.066	4.731	0	1	GJAF	
COc1cccc(-c2cnc(N)c(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)c1	45230172	XCJDVIYOXVTSHF-UHFFFAOYSA-N	384.361	4.902	0	1	GJAF	
O=C(NCC1CC1)c1cnc(NCC2CC2)nc1-c1ccc(-c2ccccc2)cc1	82153373	QMQUTEHZYXXBLD-UHFFFAOYSA-N	398.510	4.772	0	1	GJAF	
CC[C@@H](C)NC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC	95588992	HCULCUJLAIRGMI-OZHBNBFUSA-N	395.499	4.811	0	1	GJAF	
C[C@@H]1CN(CCCc2ccccc2)[C@H]2C[C@H](N(C)C)C[C@]1(c1cccc(O)c1)C2	103292769	JRCHXGFUFNIEHR-QUFVRLGFSA-N	392.587	4.697	0	1	GJAF	
COc1cc(OC)cc(Oc2cc(NC[C@@H]3CC[C@@H]4C[C@@H]3C4(C)C)ncn2)c1	104930493	FCLJXJPLVQISHI-KHYOSLBOSA-N	383.492	4.770	0	1	GJAF	
CCOc1cccc(F)c1[C@H]1C[C@@H](C)C(=O)N1Cc1ccc(OC(F)F)cc1	166926551	GBDLXRCWLRAXEF-CXAGYDPISA-N	393.405	4.936	0	1	GJAF	
CCCOc1cc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2cc1Br	586903523	PSZLAUYOTBREJN-SUMWQHHRSA-N	387.277	4.683	0	1	GJAF	
Nc1cc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2cc1N	587158662	JAZSBUIRVGDHIN-LJQANCHMSA-N	382.826	4.688	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cc(F)c(F)c(F)c3[nH]2)c1	587239950	CKVRGLXHVCMRRS-UHFFFAOYSA-N	379.338	4.700	0	1	GJAF	
CC[C@]1(c2cccc(N)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339706	UQTIERPXQOMVPC-FYYLOGMGSA-N	377.415	4.778	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C(=O)OC(C)(C)C)c3ccccc31)O2	587392840	DPNBEXPQTARCQM-HSZRJFAPSA-N	394.471	4.583	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(F)cc1OC(F)F)CC2=O	587468465	XNQOGIQOWHOEGM-FQEVSTJZSA-N	380.362	4.966	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cnn(-c3cccc(C)c3)c1)CC2=O	587476957	SHYMIYFPGLZWMX-QHCPKHFHSA-N	376.456	4.719	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CCc1cccc2ccncc12	587584498	AMHABJZCHXBOHW-JTHBVZDNSA-N	397.430	4.903	0	1	GJAF	
CO[C@@H](C)c1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2N)cc1	587623367	RCTGPMWNEVQGJO-VIFPVBQESA-N	385.265	4.763	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(O)c(Cl)c2)N1	587693274	JBPDVTRLSPQXSV-XYZCENFISA-N	384.676	4.745	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=COc3ccc(Cl)cc32)N1	587698926	OVFVGSBBIVTWEY-MGNBDDOMSA-N	394.671	4.926	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc3ncoc23)N1	587777714	JDKCKYPDFLHQQX-XTZNXHDOSA-N	375.241	4.527	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H](C)CCCCC(=O)O)N1	587828269	OIFXJOKUXKDSFH-SEDUGSJDSA-N	386.305	4.619	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc3cccc(O)c3o2)N1	587828931	PBEWTOREUZBITH-DGIBIBHMSA-N	390.252	4.838	0	1	GJAF	
Cc1nc2scc(C)n2c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587853545	ACPYCNPYUIESEU-AYVTZFPOSA-N	394.313	4.538	0	1	GJAF	
CCc1ccc(C(=O)CCc2nc3ccc(Br)c(F)c3[nH]2)cc1	587957276	VBDOFWNIAAJWIL-UHFFFAOYSA-N	375.241	4.842	0	1	GJAF	
O=C(O)/C=C/C=C\c1nc2cc(Br)c(OCc3ccccc3)cc2[nH]1	587965547	MSZDBSOVZWGULP-MVTUOISNSA-N	399.244	4.558	0	1	GJAF	
CCOC(=O)CCC[C@@]1(c2sccc2C)NCCc2cc(C)c(F)cc21	962373692	IVDQDPIYYMOVQV-OAQYLSRUSA-N	375.509	4.627	0	1	GJAF	
CC(C)(C)OC(=O)N1CC2(CC([C@H]3c4c(F)cccc4C[C@H]4CCCN34)C2)C1	963106107	QQDLHRSTINMBAQ-XLIONFOSSA-N	386.511	4.534	0	1	GJAF	
C[C@@H]1CCC[C@H]1N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1	1911570425	FXTWTPQSOXVELW-YFZFPPMRSA-N	399.332	4.981	0	1	GJAF	
CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](O)[C@@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1	2356509527	SHODHJIHSJWYCM-SRLNFEISSA-N	375.597	4.501	0	1	GJAF	
C/C(=C\COc1cc(O)c(C(=O)c2ccccc2)c(O)c1)CCCC(C)(C)O	14775930	SZWIKNYZJWNAEK-LFIBNONCSA-N	384.472	4.595	0	1	GJAF	biogenic,in-vitro
N[C@@H]1CCN(Cc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)C1	45334695	QTLVOXXTKQYZSN-OAQYLSRUSA-N	386.474	4.569	0	1	GJAF	
C[C@@H]1[C@@H]2Cc3cc(Br)c(O)cc3[C@]1(C)CCN2Cc1ccccc1	100719944	NSACQIZSURMXBW-XWRIVVANSA-N	386.333	4.879	0	1	GJAF	
C[C@@H]1CC[C@H]2[C@@H](CCCCc3ccccc3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32O4	169320775	MPBSXQIDQGNTFQ-RBPYFMKRSA-N	384.516	4.856	0	1	GJAF	
CC(C)(COc1ccc(-c2ccc(-c3ncc(C(C)(C)C)[nH]3)cn2)cc1)C(=O)O	218546759	FRUILFNBDPSLJZ-UHFFFAOYSA-N	393.487	4.926	0	1	GJAF	
FC(F)(F)c1c(Br)ccc2nc([C@@H]3COc4ccccc4O3)[nH]c12	586918104	IYQAURJPBPPWDW-LBPRGKRZSA-N	399.166	4.857	0	1	GJAF	
Cc1cc(C)c2[nH]c([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)nc2c1	587002357	ZAPNJBPARVLRPC-HNNXBMFYSA-N	383.293	4.666	0	1	GJAF	
C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(C(N)=O)ccc4[nH]3)c21	587030237	AGAJGKDVUYRXSM-LBPRGKRZSA-N	376.485	4.621	0	1	GJAF	
N=c1[nH]ccc2nc(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c12	587070372	IBWWITNUQQRKNW-RMKNXTFCSA-N	376.847	4.773	0	1	GJAF	
COc1cccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc12	587081849	WKXSEKUBJLGWQM-UHFFFAOYSA-N	375.819	4.602	0	1	GJAF	
Cc1c(Br)cc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c2c1C	587167381	SAQZWCZZMNBUAH-FPLPWBNLSA-N	388.240	4.733	0	1	GJAF	
CC(=O)NC1(c2nc3ccc(OCc4ccccc4)cc3[nH]2)CCC(C)CC1	587234280	ILOPKPLGMOEOBE-UHFFFAOYSA-N	377.488	4.683	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3ncccc32)[C@@H]1c1ccc(F)cc1	587350919	YWKAGQKQGLFKML-FYYLOGMGSA-N	375.399	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1nc(Br)ccc1F)CC2=O	587469197	XOQZKYQOZGWYRV-SFHVURJKSA-N	394.240	4.522	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(OCC3CC3)c1)CC2=O	587477113	DZFZMZMUKQFWJC-OAQYLSRUSA-N	382.456	4.849	0	1	GJAF	
CCOC(=O)C[C@]1(c2ccc(F)c(C)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587504401	JIRGFKJXJJDHSH-DEOSSOPVSA-N	396.458	4.827	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587578555	APSDSEPKHYMSRA-NZQKXSOJSA-N	392.455	4.663	0	1	GJAF	
Cc1nc(C2CC2)sc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587612192	KWBSMMRUYURBEV-HTAPYJJXSA-N	393.464	4.912	0	1	GJAF	
Cc1c(Cl)ccnc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587693683	NRWVTYRBKYFSLR-XLFHBGCDSA-N	383.692	4.743	0	1	GJAF	
COc1ccc(F)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587721464	VXNIHKPHVLYLLT-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3cccc(F)c3n2)N1	587738363	NNKUTZBYYQGVAH-OVWNDWIMSA-N	389.243	4.899	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3c(F)cc(F)cc32)N1	587738442	OLBXARQNRYQTNB-DYBLOJMWSA-N	382.223	4.590	0	1	GJAF	
CC1CCN(CC(C)(C)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1	587768238	LZCMFOAJMUAYCA-AUUYWEPGSA-N	397.376	4.922	0	1	GJAF	
CC(C)Oc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587788939	AVLOUYYZYCCLPQ-BLVKFPJESA-N	378.285	4.999	0	1	GJAF	
CC[C@]1(c2ccccc2OC)N[C@H](C)Cc2ccc(F)c(Br)c21	587805915	ICBWZNSLAFOKRE-CWTRNNRKSA-N	378.285	4.785	0	1	GJAF	
COc1ccc(C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587808625	OAPFWRCUXKKXME-BUXKBTBVSA-N	378.285	4.589	0	1	GJAF	
Cc1ccc2c(c1)OCCC[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587836182	SMHFGWUKWISLNB-RNODOKPDSA-N	390.296	4.847	0	1	GJAF	
CCOC(=O)c1ccc([C@@]2(c3ccsc3)NCCc3ccc(F)c(C)c32)cc1	962095553	VALLIDMNJPLRTP-QHCPKHFHSA-N	395.499	4.810	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@H]2c1ccc2c(cnn2C(=O)OC(C)(C)C)c1	963034259	YKTRVHICDZBGJT-SFHVURJKSA-N	383.517	4.733	0	1	GJAF	
CCOC(=O)CCCC[C@@]1(C(C)(C)C)NCCc2cc3cccc(OC)c3nc21	963064921	HQCGRPIJGNLCOL-XMMPIXPASA-N	398.547	4.754	0	1	GJAF	
NC(=S)N1N=C(c2ccc(N3CCCCC3)cc2)C[C@@H]1c1ccc(Cl)cc1	1857551841	MQHIGUUIBATQAA-HXUWFJFHSA-N	398.963	4.725	0	1	GJAF	
CCOc1ccc(Cl)c([C@H]2C[C@@H]2NC(=O)Nc2ccc(Cl)cn2)c1F	6411245	GQMFTUBBCVWGHH-JQWIXIFHSA-N	384.238	4.604	0	1	GJAF	
O=C(Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)c1ccc(F)cc1	27990506	IBQKITDJQIAEEA-UHFFFAOYSA-N	376.339	4.524	0	1	GJAF	
CCO[C@H]1Nc2cc(F)ccc2N1c1ccc(OCCCN2CCCCC2)cc1	40974670	HLQPQPMYUPXRLR-QHCPKHFHSA-N	399.510	4.964	0	1	GJAF	
CCOC(=O)c1cc(-c2cccc(OCc3c(F)ccc(F)c3F)c2)on1	45259866	WNSXPWXQIFYVPH-UHFFFAOYSA-N	377.318	4.515	0	1	GJAF	
O=C(O)CCc1ccc(OCc2cccc(OCCc3ccccc3)c2)cc1	66114187	UQZWYPAJOGBXLT-UHFFFAOYSA-N	376.452	4.904	0	1	GJAF	
C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(C(F)(F)F)cc1	71317946	IORJDNYKXIMYCK-WMLDXEAASA-N	388.437	4.613	0	1	GJAF	
CCOc1ccc(/C(=C2/C(=O)Nc3ccccc32)c2nc3ccccc3[nH]2)cc1	84739127	BXADOGJZVJFOMU-DQRAZIAOSA-N	381.435	4.873	0	1	GJAF	
COc1cc(Nc2cccn3cc(-c4cccnc4)nc23)ccc1-n1cnc(C)c1	95578121	BCTORKUXVGTWJP-UHFFFAOYSA-N	396.454	4.643	0	1	GJAF	
CCOc1ccc(C)cc1NC(=O)Nc1ccc(OCCN(CC)CC)cc1	96922428	ROTNLGRRPAPXHN-UHFFFAOYSA-N	385.508	4.758	0	1	GJAF	
Cc1ccc(-c2cc(C(=O)NC3CC3)cc(N3C(=O)OC[C@@H]3C(C)C)c2)cc1	113543289	FLIRILDGLQMFEZ-OAQYLSRUSA-N	378.472	4.535	0	1	GJAF	
CC(C)c1cnn2c(NCc3ccccc3F)cc(NCCCCCCN)nc12	147391883	DMPMAUSQDWOMRL-UHFFFAOYSA-N	398.530	4.535	0	1	GJAF	
Nc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1	299868537	RRAGOXUHURJULH-UHFFFAOYSA-N	387.321	4.520	0	1	GJAF	
CC1(C)COc2c(-c3nc4ccc(I)cc4[nH]3)cccc21	586911669	KSYONJVSEKOXLU-UHFFFAOYSA-N	390.224	4.505	0	1	GJAF	
Cn1ncc2c(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)cccc21	586987224	LLORLPSTTCNWFW-UHFFFAOYSA-N	377.403	4.706	0	1	GJAF	
Cn1cc(-c2ncc(-c3nc4cccc(OCc5ccccc5)c4[nH]3)s2)cn1	587022205	VVSVUSQTZPCNIR-UHFFFAOYSA-N	387.468	4.666	0	1	GJAF	
COc1cc(/C=C/c2nc3cc(F)cnc3[nH]2)cc(Cl)c1OCC(C)C	587046233	DFLBBPGQIRSEMI-SNAWJCMRSA-N	375.831	4.964	0	1	GJAF	
COC(=O)c1ccnc2nc(-c3ccc(-c4cc(Cl)ccc4Cl)o3)[nH]c12	587050212	FSUHZMFDQMEHOE-UHFFFAOYSA-N	388.210	4.978	0	1	GJAF	
N[C@@H](Cc1nc2cc(Br)cc(Cl)c2[nH]1)c1ccccc1Cl	587055330	ASNWKEKXEIDITD-LBPRGKRZSA-N	385.092	4.875	0	1	GJAF	
FC(F)(F)c1ncc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc2n1	587077107	QXHRIVQWETVJEK-UHFFFAOYSA-N	375.741	4.754	0	1	GJAF	
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cc(Cl)c(F)c(F)c2[nH]1	587078910	CVYMIVWKRLDERH-NSHDSACASA-N	381.213	4.872	0	1	GJAF	
N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cccc(OC(F)(F)F)c2[nH]1	587113589	NNKQUAKITGJQMW-NSHDSACASA-N	389.299	4.723	0	1	GJAF	
Cc1c(-c2nc3cc(Br)cnc3[nH]2)cc(-c2ccc(F)cc2)n1C	587165459	BWFUNFPKAUPSKP-UHFFFAOYSA-N	385.240	4.840	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3c(c1)CN(C(=O)OC(C)(C)C)C3)O2	587400062	ORCWZCBBQXHELQ-FQEVSTJZSA-N	394.471	4.534	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1nc3ccccc3n1C(F)F)CC2=O	587465311	HEJICJBUMDSXJC-OAQYLSRUSA-N	386.398	4.970	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(NC(=O)NC(C)C)cc1)CC2=O	587467674	BNZGFCDOUDUOTD-HSZRJFAPSA-N	396.487	4.755	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc3c(cc1OCC)C[C@@H](C)O3)CC2=O	587482252	DJQMLLKYADTNLN-MCMMXHMISA-N	382.456	4.773	0	1	GJAF	
CCc1cc(OC)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587601222	ROIPUANGITXOJE-OFNKIYASSA-N	376.408	4.666	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)c3cccnc23)N1	587737372	FAXILUVUFDLSNA-GIGQVBGESA-N	389.243	4.899	0	1	GJAF	
COc1ccccc1/C=C/[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587809856	RHSQLVJVJWPTBS-PBPOAJCHSA-N	376.269	4.886	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CO[C@H](C)c2ccccc2)N1	587812748	SBQLQKCGUKIDTE-AHIWAGSCSA-N	378.285	4.941	0	1	GJAF	
CSc1ccc(C(=O)[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587845980	PENGPDMCOQKKRZ-BTDLBPIBSA-N	394.309	4.768	0	1	GJAF	
O=C(c1ccc(Cn2cc(Cl)cn2)cc1)n1nc2cc1Oc1ccc(F)cc1-2	587874309	UNTMLSMJOYJUFD-UHFFFAOYSA-N	394.793	4.382	0	1	GJAF	
COc1cc(C=CCO)cc(OC)c1OCCCC=C(C)CC=CC(C)(C)O	2356657214	YVSCKGOCDLCJCI-UHFFFAOYSA-N	390.520	4.532	0	1	GJAF	
CC1=CC[C@@H](COc2ccccc2)O[C@@]2(C1)C(=O)N(CC1CC1)c1ccccc12	36381983	UGEDTSADEDOHAA-SQJMNOBHSA-N	389.495	4.843	0	3	GJAF	
CSc1ccc(Nc2nc(NCCCN3CCCC3)c3ccccc3n2)cc1	28772222	GVNHJKGFZFRMKY-UHFFFAOYSA-N	393.560	4.993	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)CCCC[C@@H]1C[C@H]3O	33820779	DXDVRSMVCCEPOO-RXISEPAGSA-N	390.564	4.686	0	1	GJAF	
FC(F)(F)Oc1ccc(Nc2ncnc3c2cnn3C2CCCCC2)cc1	64540556	BPHIFPPYTIJFSP-UHFFFAOYSA-N	377.370	4.974	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1ccc(Cl)cc1)n2C[C@@H]1CCCO1	82186247	PSYDYHQZAGLOAB-KRWDZBQOSA-N	399.926	4.928	0	1	GJAF	
COc1ccc(-c2csc3c2-n2cccc2C3=O)cc1OC(=O)C(C)(C)C	89456657	QUXLHZGXZWJVMT-UHFFFAOYSA-N	381.453	4.710	0	1	GJAF	
Cc1c(-c2nc(-c3ccccc3)no2)oc2cccc(OC3CCNCC3)c12	95554600	CDKSVSZKQAILKH-UHFFFAOYSA-N	375.428	4.589	0	1	GJAF	
Cc1cccc(NC(=O)c2nn(C)c(-c3ccc(Cl)c(Cl)c3)c2C)n1	95603185	OXZCQZUVAOSDAT-UHFFFAOYSA-N	375.259	4.658	0	1	GJAF	
Fc1cccc(CN2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3cccc(F)c3)cc2)c1	100101823	HOVAOBFMOCNPOG-UBRQYEGLSA-N	376.450	4.572	0	1	GJAF	
Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2ncccc2F)s1	142596802	LZILUFBFRZRISY-UHFFFAOYSA-N	378.432	4.602	0	1	GJAF	
COc1ccc2c(C)c(CCc3nc4ccc(SC)cc4[nH]3)c(=O)oc2c1C	586919127	VIBDSGRDFKQILC-UHFFFAOYSA-N	394.496	4.802	0	1	GJAF	
CN(C)C(=O)c1ccc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc2c1	587082671	ARPBPKAMVRVRHA-UHFFFAOYSA-N	385.254	4.787	0	1	GJAF	
Nc1ccc([C@@H]2CC(=O)Cc3nc4cccc5c4c(c32)-c2ccccc2C5=O)cc1	587104771	IMDKKOLYATVAQQ-FQEVSTJZSA-N	390.442	4.676	0	1	GJAF	
O=C(CSCc1nc2ccc(F)cc2[nH]1)Nc1ccc(C(F)(F)F)cc1	587113843	MULFTIJZOFACPX-UHFFFAOYSA-N	383.370	4.593	0	1	GJAF	
COc1cc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)nn1-c1ccccc1F	587155312	DPRORCYKNGEEAE-UHFFFAOYSA-N	394.303	4.721	0	1	GJAF	
Cc1cccc(NC(=O)Cc2nc3cc(Cl)cc(Br)c3[nH]2)c1C	587239520	QZBYXVBCSBCQSI-UHFFFAOYSA-N	392.684	4.777	0	1	GJAF	
CCCCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587338070	CEXNSRCUGDOBGS-NRFANRHFSA-N	383.463	4.525	0	1	GJAF	
CCCCCC[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587355236	TYOGFZCRBCUFJI-UGKGYDQZSA-N	386.419	4.684	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(SCC(F)F)cc1)[C@@H](C2)C3=O	587423864	VTHSATZRSJOULS-MGPUTAFESA-N	376.424	4.715	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(OC[C@@H]3CCCO3)c1)CC2=O	587494560	YRXIPGZLUFILKD-JTSKRJEESA-N	382.456	4.609	0	1	GJAF	
O=C1C[C@H](c2cc(Br)cc3[nH]ncc23)Oc2c1ccc1c2CCCC1	587497194	LJPLYYKBYKBVBA-LJQANCHMSA-N	397.272	4.911	0	1	GJAF	
COC(=O)c1cc(Cl)ccc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587501720	QLORSAXZVAATJQ-JOCHJYFZSA-N	384.859	4.886	0	1	GJAF	
CN(C)CCn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587514630	HSUCRCNVPACZHP-XMMPIXPASA-N	388.511	4.788	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ncc(C(F)(F)F)s1	587556331	ODTWKPVHVWTBAZ-BBRMVZONSA-N	393.342	4.570	0	1	GJAF	
CCC(C)(C)c1ccc(OCc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1	587565904	WWNUJETUCCLZCX-UHFFFAOYSA-N	392.547	4.581	0	1	GJAF	
Cc1cccc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	587577703	OLSUIOKJVWGWCE-ZJSXRUAMSA-N	398.418	4.589	0	1	GJAF	
CC(C)(C)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1	587590206	YEKFXBONIBBUOQ-KNQAVFIVSA-N	375.424	4.788	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNc3cc(Cl)ccc32)N1	587700765	SSFMBKJSXIJDIG-XTZNXHDOSA-N	395.703	4.835	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3ccc(Cl)nc32)N1	587702707	FBKVSLYDJZGODI-XTZNXHDOSA-N	395.703	4.751	0	1	GJAF	
CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1F	587714252	DXTDDUVZMKZRDK-MGNBDDOMSA-N	382.248	4.750	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(F)cc(F)cc2F)N1	587716002	CZMBDOPORLCSEG-RBHXEPJQSA-N	388.202	4.803	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccc(F)cc1C[C@H]2C	587727020	BANSZQZMONUGEF-XCJKDKRRSA-N	378.260	4.697	0	1	GJAF	
CCCC[C@]1(c2ccccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587768082	CKUCTLOXZNZBDE-ORAYPTAESA-N	377.301	4.951	0	1	GJAF	
COc1cc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c2cc1OC	587782919	SEHPMRGNLOXQLW-UHFFFAOYSA-N	376.412	4.532	0	1	GJAF	
COc1ccccc1C[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587806339	IACXHTZEJCSZGT-HXPMCKFVSA-N	378.285	4.589	0	1	GJAF	
CC(C)C[C@@H]1CC(=O)C[C@@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587820371	ZWZGJHMNAINKNZ-XEKQOVJPSA-N	382.317	4.733	0	1	GJAF	
COc1ccc([C@H](c2ccccc2)c2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1	587935110	GLWDHMDGWRVCFJ-QHCPKHFHSA-N	383.451	4.636	0	1	GJAF	
CSc1nn2cc(-c3nc4c(OCc5ccccc5)cccc4o3)nc2s1	653762252	QJTMKSHSKWCEJR-UHFFFAOYSA-N	394.481	4.900	0	1	GJAF	
COCCCN1CCc2ccc(OC)cc2[C@@]1(C)c1oc2cc(O)ccc2c1C	961314815	AVJWKOSLLNDIKX-DEOSSOPVSA-N	395.499	4.614	0	1	GJAF	
C[C@]1(c2ccc(-c3ccccc3)o2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962768852	RREPIFGJRRGAGD-UWJYYQICSA-N	385.385	4.856	0	1	GJAF	
C[C@H](CCN(C)CC12CC3CC(CC(C3)C1)C2)N=c1cc[nH]c2ccccc12	1772613116	LZXZNEZVGBAWSY-YHLJFGAHSA-N	377.576	4.995	0	1	GJAF	
COc1cccc(C2=NN(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@@H]2O)c1	1772641720	NGTRCVVHHREYLP-FCHUYYIVSA-N	378.859	4.675	0	1	GJAF	
COc1cccc([C@H](NC(C)=O)c2nc(-c3cccc4cccnc34)cs2)c1	61929903	GAEANGZSWORQIX-NRFANRHFSA-N	389.480	4.592	0	3	GJAF	
O=C(O)C[C@@H](Sc1ccccc1NC(=O)CC1CCCC1)c1cccnc1	13589268	RBCKASPGQGTNLC-LJQANCHMSA-N	384.501	4.909	0	1	GJAF	
CO[C@@]1(C)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2C[C@@H]1F	28572154	DVYAAFOTYKFVJB-JSGCOSHPSA-N	383.172	4.954	0	1	GJAF	
CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(C(F)(F)F)c1	29331210	HPYMHLMSHGPKHX-YWJBVVMDSA-N	383.366	4.517	0	1	GJAF	
Oc1cccc(C[C@@H](c2ccccc2)N2CCN(CCc3ccccc3)CC2)c1	29479115	ZIOSMGMPTQLHPE-SANMLTNESA-N	386.539	4.536	0	1	GJAF	
O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2ccc(Br)cc12	35087098	YBYBAZJHHZLLRV-UHFFFAOYSA-N	392.636	4.645	0	1	GJAF	
O=C(Nc1cccc(OCc2ccc(-c3ccccc3)cc2)c1)C1CCNCC1	40421591	DTYOWSADLMTYLQ-UHFFFAOYSA-N	386.495	4.871	0	1	GJAF	
C[C@@H](Nc1nccc([C@H]2CCCN(CCc3c[nH]c4ccccc34)C2)n1)C1CC1	40900239	XYDGXBHPJFOPKP-XLIONFOSSA-N	389.547	4.590	0	1	GJAF	in-vitro
N[C@H](COc1cncc(-c2ccc3ncccc3c2)c1)Cc1c[nH]c2ccccc12	45286093	QMGXJRYZCNWMOA-NRFANRHFSA-N	394.478	4.727	0	1	GJAF	
Brc1cccc(Nc2ncnc3ccc(Br)cc23)c1	49036012	GBBRIESLSQOJQX-UHFFFAOYSA-N	379.055	4.898	0	1	GJAF	in-vivo
O=C(c1cnc(NCC2CCCCC2)nc1-c1ccccc1F)N1CCCCC1	82152173	LDPIKQGGNXQMMR-UHFFFAOYSA-N	396.510	4.901	0	1	GJAF	
CCc1ccc(-c2csc(N3CCC[C@H]3C(=O)NCc3ccccc3)n2)cc1	82192033	IFYJHKQFDYCROB-NRFANRHFSA-N	391.540	4.658	0	1	GJAF	
CC(=O)N(Cc1cccnc1OCCF)c1ccccc1Oc1ccccc1	84708707	LHJFFJSHWOJKCC-UHFFFAOYSA-N	380.419	4.775	0	1	GJAF	
CC1(C)CC[C@@]2(CC[C@@H]3[C@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@@]32C)OC1=O	87643071	YVAJWBACBRSVPR-TZLNSBNCSA-N	395.543	4.744	0	1	GJAF	
CSc1nc(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1	95604494	AZQDMWIESRGIRB-UHFFFAOYSA-N	378.906	4.523	0	1	GJAF	
O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@H](C2CCCCC2)NC1=O	100075877	ZPQVRNQKXCPMIS-HXUWFJFHSA-N	396.531	4.954	0	1	GJAF	
FC(F)(F)c1cccc(-c2cnc3sc(NCCc4ccncc4)nn23)c1	117607367	BYGFNVWFDNMHSH-UHFFFAOYSA-N	389.406	4.526	0	1	GJAF	
Cn1nc2c(c1CCc1ccccc1)-c1nc(Nc3ccccc3)ncc1CC2	169702235	CFSZHZFWSUDMRG-UHFFFAOYSA-N	381.483	4.505	0	1	GJAF	
CCC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CCC(C)=CCC[C@@]1(C)O[C@@H]1C2=O	253638076	LWBNUJKSEOJUJE-FMIQGQKWSA-N	376.537	4.855	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3ccc4nc(O)oc4c3)nc3ccc(O)c1c23	586988281	OTPUBHFGFGKBOU-UHFFFAOYSA-N	380.359	4.666	0	1	GJAF	
CCCCOc1cc2nc([C@H](N)c3ccsc3)[nH]c2cc1Br	587025740	PSSOODAWFACODU-OAHLLOKOSA-N	380.311	4.614	0	1	GJAF	
CCOc1cc(/C=C/c2nc3cccc(C(=O)OC)c3[nH]2)ccc1OC(F)F	587129997	ITQHAZHNTMZFLA-CSKARUKUSA-N	388.370	4.520	0	1	GJAF	
CC(C)OC(=O)C1(c2nc3ccc(SC(F)(F)F)cc3[nH]2)CC(F)(F)C1	587130476	KRSZPOMASNZLDP-UHFFFAOYSA-N	394.365	4.793	0	1	GJAF	
O=S(=O)(c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1)N1CCCCCC1	587216555	FHSMGRJODDPRAV-UHFFFAOYSA-N	392.524	4.565	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(c2ccccc2)=COc2cc(O)ccc21	587409654	SFDQVZOADBLSPC-DEOSSOPVSA-N	385.419	4.577	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccc(Br)c(C)c1)(C1CC1)[C@@H](C2)C3=O	587411021	AYQWMGGUGIDXPN-KKSFZXQISA-N	399.284	4.819	0	1	GJAF	
CCC[C@]1(c2c(C)c3ccccc3n2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587432644	YBFRKNSZZAKBQT-KOSHJBKYSA-N	375.468	4.938	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](Cc1ccccc1)(c1sccc1C)[C@@H](C2)C3=O	587452771	PJUMREJRGXCFPW-FDDCHVKYSA-N	376.477	4.951	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)cc1Br)CC2=O	587456954	TUHQNDCWVKHGHU-SFHVURJKSA-N	391.261	4.822	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(O)c(Cl)cc(Cl)c1O)CC2=O	587460326	LVCXCBDNKUXCAQ-AWEZNQCLSA-N	383.227	4.769	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](/C(=C\N(C)C)c1cccc(Cl)c1)CC2=O	587461464	KGWOUGMOSZQSSF-UHWDDTASSA-N	385.891	4.935	0	1	GJAF	
Cc1ccc(-c2noc(C[C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)n2)cc1	587528478	ZWZYQOVTYBSJQC-DEOSSOPVSA-N	388.467	4.890	0	1	GJAF	
Cc1cccc(CC[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1F	587567665	IPFRAZIVFPNFJF-ICSRJNTNSA-N	378.399	4.803	0	1	GJAF	
O=Cc1cc(-c2[nH]c3cccc(F)c3c2N2CCC(C(F)(F)F)CC2)c[nH]1	587633724	KSWAYVRHSRXPIS-UHFFFAOYSA-N	379.357	4.893	0	1	GJAF	
CCOc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F	587725707	RRXDERHVCQCOIW-WYRIXSBYSA-N	396.275	4.924	0	1	GJAF	
C[C@H]1C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)ccc2O1	587733433	OIURLZIZMWMKAM-RMDKCXRXSA-N	394.259	4.676	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cncnc3)cc2)N1	587778174	KWBTXTODQYDPOZ-ODXCJYRJSA-N	398.279	4.669	0	1	GJAF	
COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(Br)cc(C)cc3[nH]2)cc1	587785737	OKPINUURMVGIRL-KGLIPLIRSA-N	385.261	4.577	0	1	GJAF	
Cc1ccc2nc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)[nH]c2c1	587801262	FJCAYCLYVIACJC-WYRIXSBYSA-N	388.284	4.571	0	1	GJAF	
COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1OC	587805554	GILYKLIYWFZXBB-MLCYQJTMSA-N	394.284	4.537	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)c2ccccc2)N1	587812650	KCVLROUXXFFJIQ-CWTRNNRKSA-N	376.269	4.611	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]nc2-c2ccsc2)N1	587853103	KTRYPQRWUGTEOP-HUTHGQBESA-N	392.297	4.663	0	1	GJAF	
COc1ccc(C[C@@H](C)c2nc3ccc(F)c(Br)c3[nH]2)cc1OC	587926144	IXQRCHGKKOMLAQ-SNVBAGLBSA-N	393.256	4.828	0	1	GJAF	
Cc1c([C@]2(C)c3cccc(Br)c3CCN2C)cnn1-c1ccccc1	963288448	BDLORCXWQFXVRQ-NRFANRHFSA-N	396.332	4.695	0	1	GJAF	
CCCCCC[C@H](C)C=C(C)C=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	2356471633	TVFBRUKGDMJDMC-LAUBAEHRSA-N	387.520	4.613	0	1	GJAF	
CC=C1[C@@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]2CC[C@@H]1[C@]1(C)CCCC(C)(C)C1	2356596724	OPYIJBCSSUHECU-FSYJOVACSA-N	392.536	4.990	0	1	GJAF	
COc1cccc(-c2cnc3c(NC=O)cc(-c4cc(C)c(O)c(C)c4)cn23)c1	61927178	WZYRZXWVOOLASC-UHFFFAOYSA-N	387.439	4.568	0	3	GJAF	
CC(C)[C@H](C(=O)NCc1ccccc1)N(C)Cc1ccc(Cl)c(Cl)c1	95567052	SMEKEIGFLNFGNP-LJQANCHMSA-N	379.331	4.766	0	3	GJAF	
COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1[C@H](c1cccc(C)c1)O2	3820428	JRZWVYSKNVMDLP-QFIPXVFZSA-N	395.480	4.524	0	1	GJAF	
O=C(C1=NS(=O)(=O)c2ccc(Cl)cc2S1)c1ccc2ccccc2c1	6584477	SYLBPRPLMKKTLJ-UHFFFAOYSA-N	387.869	4.569	0	1	GJAF	
C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	26953314	VSFAEOLUWMPHBZ-YOGQACPKSA-N	392.543	4.539	0	1	GJAF	
CN(C)[C@H]1CCN(c2ccc(NC(=O)c3ccc(-c4cccs4)cc3)cc2)C1	28123336	HWUVUDSVXXNMRO-NRFANRHFSA-N	391.540	4.808	0	1	GJAF	
CC(=O)O[C@H]1c2ccccc2-c2c1c1ccccc1c(=O)n2Cc1ccccc1	29129332	CDZBIDOCABFKIH-DEOSSOPVSA-N	381.431	4.683	0	1	GJAF	
O=C(CN1CCC(c2ccccn2)CC1)Nc1c(Cl)cc(Cl)cc1Cl	35075414	YNIDFKZVSRNLCJ-UHFFFAOYSA-N	398.721	4.860	0	1	GJAF	
CC(C)(C)c1ccc(NC(=O)N2CCC3(CC2)CN(c2ccccc2)C3=O)cc1	40919287	MYYKJFAAUPAHBF-UHFFFAOYSA-N	391.515	4.645	0	1	GJAF	
CC(C)(C)CC(=O)N1CCC(N[C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1	72101205	XVIGVHGNMNYUMA-QFIPXVFZSA-N	399.966	4.841	0	1	GJAF	
CC(C)c1ccc(C(=O)O)cc1-c1cnc(N)c(N[C@H](C)c2ccccc2)n1	96284813	FSRNNSMQOQPDRT-CQSZACIVSA-N	376.460	4.721	0	1	GJAF	
Fc1cccc(-c2ccc([C@@H]3[C@H]4CN(Cc5ccccc5F)C[C@@H]3N4)cc2)c1	100106883	QKDMCGVGQFLQPN-BKFWDETESA-N	376.450	4.572	0	1	GJAF	
Cc1c(N(CCC2CC2)S(=O)(=O)CC(F)(F)F)sc2ccccc12	115232336	VZDHKPMGSYRSGK-UHFFFAOYSA-N	377.453	4.708	0	1	GJAF	
CCc1c(C(=O)NCCc2ccc(N(CC)CC)cc2)[nH]c2ccc(F)cc12	299869728	VHFPMFSUAHEHBE-UHFFFAOYSA-N	381.495	4.688	0	1	GJAF	
NC(=O)c1cccc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c12	587015284	KDPFYUPGEBLLGY-UHFFFAOYSA-N	389.267	4.759	0	1	GJAF	
COc1cc2nc(/C=C\c3cc(Cl)c(OCC(C)C)c(OC)c3)[nH]c2cn1	587046299	FINXGDUNKXDNMD-WAYWQWQTSA-N	387.867	4.834	0	1	GJAF	
Fc1ccccc1[C@H](Nc1ccccc1)c1nc2cc3c(cc2[nH]1)OCCO3	587151350	XKLYPEWPRQLZAS-NRFANRHFSA-N	375.403	4.675	0	1	GJAF	
Fc1ccc(-c2cnn(Cc3nc4cccc(OC(F)(F)F)c4[nH]3)c2)cc1	587165508	XYCXJKRRLRMGQU-UHFFFAOYSA-N	376.313	4.512	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCc3csc(C)n3)cc1)O2	587412620	JRRXCULHUBYPEH-FQEVSTJZSA-N	380.469	4.628	0	1	GJAF	
CCCCc1ccc(-n2cc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cn2)cc1	587430322	DKKXHDNICDHAMH-YKSBVNFPSA-N	388.467	4.712	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(OC)c(OC)cc1SC)CC2=O	587489884	FGPIOHIRHGNFHT-KRWDZBQOSA-N	388.485	4.790	0	1	GJAF	
C[C@@]1(CC(=O)Nc2ccc(F)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587502459	DRTYUELRHSHTIU-QFIPXVFZSA-N	385.410	4.596	0	1	GJAF	
CC(C)OC(=O)COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587524461	RDFNXNHPVIUCLB-JOCHJYFZSA-N	394.467	4.602	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Br)cc1	587544307	KFPVEFFAGKLKNM-FXAWDEMLSA-N	397.224	4.858	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCc1cc(Cl)ccc12	587552784	SLTVUOQNZAPROY-UGKGYDQZSA-N	378.811	4.849	0	1	GJAF	
CC(C)[C@@]1(c2ccsc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587614128	QXUSYBYQCCLSHP-UWJYYQICSA-N	381.453	4.549	0	1	GJAF	
C[C@@]1(c2nc3ccccc3s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587620103	XFLXTZDXIUCUOL-XMSQKQJNSA-N	389.432	4.879	0	1	GJAF	
CC1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)ccc2O1	587730496	JBAHAKAOKSACAY-APBUJDDRSA-N	392.243	4.801	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ncc(F)cc2Cl)N1	587734328	QPBVNFFYWIJSGX-BCTVWOGZSA-N	387.655	4.573	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OC(C)(C)C)n2)N1	587767476	BBACVMRTUSCFMB-BBATYDOGSA-N	393.300	4.784	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](C)Oc2ccccc2O)N1	587795107	QPQFUWJEZZGTSH-HNYWDRBLSA-N	394.284	4.511	0	1	GJAF	
COc1ccc([C@H](c2ccccc2)c2nc3ccnc(Br)c3[nH]2)cc1	587933850	WVPWWLMUTBOTLW-KRWDZBQOSA-N	394.272	4.909	0	1	GJAF	
C[C@]1(c2c(O)nc3ccccc3c2O)c2ccsc2CCN1Cc1ccco1	962714946	SBNMJQMEMVNWKA-JOCHJYFZSA-N	392.480	4.622	0	1	GJAF	
Fc1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1	1857557080	WBXXPDZBJGCSKR-UHFFFAOYSA-N	390.502	4.769	0	1	GJAF	
Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1	2047364	JYHIGYLGYNCMGI-UHFFFAOYSA-N	376.452	4.654	0	1	GJAF	in-vivo
C[C@@H](NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccsc1)c1ccc(F)cc1	4051485	ZUCQIMGJDGTLPC-RFVSGWPVSA-N	394.471	4.856	0	1	GJAF	
O=c1c2ccccc2nc(/C=C/c2cccc(F)c2)n1-c1ccc(F)cc1F	5093966	GVLNJSAGHFURPP-DHZHZOJOSA-N	378.353	4.973	0	1	GJAF	
Cc1c(CN[C@@H]2CCC[C@@H](C)[C@@H]2C)c(C(=O)O)c(C)n1Cc1ccc(F)cc1	6806755	KNYOKOQTGPEJEC-LRAJWGHMSA-N	386.511	4.905	0	1	GJAF	
CC(C)(C)c1ccc(COc2ccc3c(=O)cc(N4CCOCC4)oc3c2)cc1	13677024	SORDPLLOPMGSHT-UHFFFAOYSA-N	393.483	4.506	0	1	GJAF	
CC(C)N[C@H](N)c1ccc(-c2ccc(-c3ccc([C@H](N)NC(C)C)cc3)o2)cc1	19329252	MLUJKSDBDBJFEG-PSWAGMNNSA-N	392.547	4.524	0	1	GJAF	in-vitro
O=[S@](c1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1)C(F)(F)F	28371683	MKNXZRAKHYWDOS-QHCPKHFHSA-N	397.127	4.825	0	1	GJAF	
CC(C)n1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21	28472092	LINNHGYRJMKPGT-UHFFFAOYSA-N	375.516	4.701	0	1	GJAF	
C[C@@H]([C@@H](C)O)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1	28526646	ANNVGMWEQAWULD-DLBZAZTESA-N	393.506	4.832	0	1	GJAF	
COc1cccc([C@@]23CCC[C@@H](C2)N(CCCC(=O)c2ccc(F)cc2)C3)c1	33828365	JDTJBXVPVMHEKX-URXFXBBRSA-N	381.491	4.993	0	1	GJAF	
COc1ccc(Cl)cc1NC(=O)Nc1ccc2c(c1)CCN(C1CCC1)CC2	45190274	CRHRDUUJYLOPLE-UHFFFAOYSA-N	399.922	4.946	0	1	GJAF	
Cc1cc2nc(NCCCO)n(CC(=O)c3cccc(C(C)(C)C)c3)c2cc1C	53229321	VGJFANNFPRDVTA-UHFFFAOYSA-N	393.531	4.628	0	1	GJAF	
CCCCCNc1ncnc2c1nc(C1CCCCC1)n2CC[C@@H]1CCCN1C	82186513	XBDOUCUZABHQJQ-IBGZPJMESA-N	398.599	4.960	0	1	GJAF	
COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCCC2)cc1	95589957	FFAKYUWCCVGJAA-UXKPLKHMSA-N	393.483	4.518	0	1	GJAF	
CCCCN(CCCC)CC(=O)Nc1nc2ccc(Br)cc2s1	95593887	ABYJDZPORCPQGA-UHFFFAOYSA-N	398.370	4.900	0	1	GJAF	
O=C(Nc1ccc(OCCCN2CCCCC2)cc1)Nc1ccc(F)cc1F	96270457	YOHPTBKDVIHOCX-UHFFFAOYSA-N	389.446	4.864	0	1	GJAF	
CCC(=O)[C@@H]1[C@@H](c2ccc3c(C(C)=O)c(OC)ccc3c2)C[C@H]2CC[C@H]1N2C	100882964	CRYQFGVERCHAIU-AGFSROSKSA-N	379.500	4.596	0	1	GJAF	
CCCCn1c(C)cc2c(c1=O)[C@H]1O[C@@](c3ccsc3)(Cc3ccccc31)O2	102838029	MUJYMWVSOHEGCQ-JTHBVZDNSA-N	393.508	4.926	0	1	GJAF	
Cc1c(-c2cnn(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2ccccc2c1=O	141829284	QZDGBSSJGAWMCZ-UHFFFAOYSA-N	399.372	4.647	0	1	GJAF	
O=C(c1ccc(Oc2ncccc2Br)cc1)c1nc2ccccc2[nH]1	143756776	FTNRLHOMFHCGFT-UHFFFAOYSA-N	394.228	4.744	0	1	GJAF	
N=c1ccn(Cc2ccc(Cn3ccc(=N)c4ccccc43)cc2)c2ccccc12	377567240	ALKXJKSHEHHHEC-UHFFFAOYSA-N	390.490	4.652	0	1	GJAF	
Cc1c(F)ccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c12	587019027	FHGXRILVYYDBMK-UHFFFAOYSA-N	381.436	4.702	0	1	GJAF	
Cc1cc(-c2nc3cc4[nH]ncc4cc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1	587144034	FIPBYBAFBOHAAP-UHFFFAOYSA-N	386.386	4.919	0	1	GJAF	
COc1ccc(-c2nc3ccc(Cl)c(C)c3[nH]2)c(I)c1	587179275	STNGQBJDEGISQC-UHFFFAOYSA-N	398.631	4.805	0	1	GJAF	
COc1ccccc1C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587352146	NWLALFNLIUBXJR-ISKFKSNPSA-N	392.426	4.900	0	1	GJAF	
CC(C)(C)CC[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356216	ZORCANPHBYPEGU-PGRDOPGGSA-N	386.419	4.540	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3cc4c(cc3nc1Cl)CCC4)O2	587379510	IYSLSZPTWCSLON-FQEVSTJZSA-N	378.859	4.974	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)([C@H](C)Oc1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O	587424516	ZMNXURIPVZUMMF-XITNVPRNSA-N	392.373	4.688	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cc(F)ccc1F)[C@@H](C2)C3=O	587424924	XXOIURKXZQEVSS-MBSDFSHPSA-N	378.374	4.665	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1csc(-c4cc(C)cc(C)c4)n1)[C@@H](C2)C3=O	587453672	YAYKXDVAUQJISJ-KKSFZXQISA-N	377.465	4.924	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnc3cc(OC)cc(OC)c3c1)CC2=O	587489365	LHGXCIDAJLCPGK-OAQYLSRUSA-N	393.439	4.617	0	1	GJAF	
CC[C@@]1(c2ccc(N(C)C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568714	CYEJZNZKMZIZCI-QPPBQGQZSA-N	389.451	4.725	0	1	GJAF	
CCC[C@@H](C)CN1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587583544	SSNBWKJDMMHOHX-UTKZUKDTSA-N	395.499	4.625	0	1	GJAF	
COc1cc(C)ccc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589774	AFYWFRLLLVFCPQ-NFBKMPQASA-N	376.408	4.586	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCCF)c2)N1	587713300	CNCCSJYMDPCXER-VOJFVSQTSA-N	382.248	4.560	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587755536	HQESEAYDYVUYJX-XTZNXHDOSA-N	380.305	4.606	0	1	GJAF	
CCC(=O)Oc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587810758	LOKAWANXWMQJIG-JEOXALJRSA-N	392.268	4.527	0	1	GJAF	
O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4cc(Br)cc(Cl)c4[nH]1)(C3)C2	587969400	OVIYYJZTNCZVKL-JIIRDLKHSA-N	379.685	4.626	0	1	GJAF	
Cc1ccccc1-c1nc(C)c(COc2ccc3c(c2)OC[C@@H]3CC(=O)O)s1	653740490	XBNXBZLLUMDHTD-HNNXBMFYSA-N	395.480	4.957	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@@](C)(CCc3c(F)cc(Cl)cc3F)c3cccc1c32	963025180	JOXMZCWBNDFOMB-GTJPDFRWSA-N	390.861	4.520	0	1	GJAF	
COC(=O)[C@H](Cc1cccc(Cl)c1)[C@H]1c2c(F)cccc2C[C@@H]2CCCN21	963105338	MCFOPOUPGKNYNT-UEXGIBASSA-N	387.882	4.573	0	1	GJAF	
O=C(c1ccccc1F)n1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21	1857612186	VQAFDQDGRYHCSR-UHFFFAOYSA-N	382.394	4.977	0	1	GJAF	
CC[C@H](O)CNC(=O)c1c(C(C)(C)C)noc1-c1ccc(-c2ccccc2)cc1	775641	QEQNXODYXIGMNJ-IBGZPJMESA-N	392.499	4.807	0	1	GJAF	
COc1ccc(OC)c([C@@H]2Nc3ccccc3N=C3CC(C)(C)CC(=O)[C@H]32)c1	2462650	HWPGJRDKGWHACS-VXKWHMMOSA-N	378.472	4.948	0	1	GJAF	
Cc1ccc(C)c(N2C(=O)N[C@H]3C[C@]2(C)Oc2ccc(Br)cc23)c1	2498620	ALLNYIOJYVHOJJ-KXBFYZLASA-N	387.277	4.836	0	1	GJAF	
CC1=CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1	4187230	MCTDXPDDZLFJHR-ZGDJDIHISA-N	382.500	4.941	0	1	GJAF	in-man
Cc1cc(=O)oc2c3c(ccc12)O[C@@H](c1ccc(Br)cc1)CC3=O	6002881	GUHQXZPDNPRRCA-MRXNPFEDSA-N	385.213	4.570	0	1	GJAF	
COc1cccc2c1CCC[C@H]2CN(CCc1ccc2c(c1)OCO2)CC1CC1	13761418	OJYNXWBQYASQOF-FQEVSTJZSA-N	393.527	4.799	0	1	GJAF	
CC(C)n1cc2c3c(cccc31)[C@H]1C=C(COC(=O)C3CCCC3)CN(C)[C@@H]1C2	13793992	VHOCIKYVGXLBKW-FYYLOGMGSA-N	392.543	4.836	0	1	GJAF	
NCCCCN1CCCN2CCCC[C@@H]2CCCCCCCCCCC1=O	14618113	BMGOFEXYTOOWHE-QFIPXVFZSA-N	379.633	4.713	0	1	GJAF	biogenic
COc1c(OC)c(OC(=O)C(C)(C)C)c2ccccc2c1OC(=O)C(C)(C)C	29317150	ZILFDUWCNAPFCI-UHFFFAOYSA-N	388.460	4.760	0	1	GJAF	
COC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1	40933416	VZQYRWITKQPJQV-UHFFFAOYSA-N	382.634	4.681	0	1	GJAF	
Cc1cccc(-c2nc(NCC3CC3)ncc2C(=O)N[C@@H]2CCCC[C@H]2C)c1	82145150	WRAOFXHUFIADIN-OXQOHEQNSA-N	378.520	4.582	0	1	GJAF	
c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H]([C@H]4CCOC4)N3)n2)cc1	84688197	VIQAUCPQTICPGJ-SAWYMBPVSA-N	384.483	4.523	0	1	GJAF	
O=c1[nH]c(-c2ccc(F)cc2Cl)nc2c1oc1ccc(Br)cc12	84713223	PDRYKKBDIUESOF-UHFFFAOYSA-N	393.599	4.891	0	1	GJAF	
COc1cc(/C=C/c2cc(O)cc(O)c2Cc2ccc(O)c(C)c2)ccc1O	238778474	DHWQRARMYMWAKZ-ZZXKWVIFSA-N	378.424	4.587	0	1	GJAF	
OCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1	299862515	JTXXBIULLCCIBN-UHFFFAOYSA-N	378.516	4.731	0	1	GJAF	
CCCOc1cc2[nH]c(-c3ccc(COCC)o3)nc2cc1Br	586902975	JFSPBXNMQCPRNZ-UHFFFAOYSA-N	379.254	4.911	0	1	GJAF	
Cc1cc(F)c2[nH]c(/C=C\c3cc(Br)c4c(c3)OCCO4)nc2c1	587002139	UIJGGYDZEMZTOW-IHWYPQMZSA-N	389.224	4.715	0	1	GJAF	
Fc1cc2[nH]c(-c3csc(-c4ncccc4Cl)n3)nc2cc1-n1cccn1	587017338	KAVWBZNTQIJDBT-UHFFFAOYSA-N	396.838	4.727	0	1	GJAF	
FC(F)(F)c1cc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c2cn1	587082898	YIWUODWICPMFAH-UHFFFAOYSA-N	393.756	4.530	0	1	GJAF	
Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cccc(C(=O)O)c3[nH]2)c1	587195867	LYQYUANMKGBYCR-UHFFFAOYSA-N	381.432	4.608	0	1	GJAF	
Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(C(C)(C)C)cc3[nH]2)cc1	587245286	SYSSGJTWTGWKFV-UHFFFAOYSA-N	388.471	5.000	0	1	GJAF	
CCCOc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc2[nH]c(=N)oc12	587512189	VLMLSEWTHHNUPQ-IBGZPJMESA-N	392.455	4.614	0	1	GJAF	
O=C1C[C@@H](c2cc3c4c(c2O)CCCN4CCC3)Oc2c1ccc1c2CCCC1	587528378	YJSYECIIFLADFI-QFIPXVFZSA-N	389.495	4.676	0	1	GJAF	
Cc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(F)c1F	587557327	MTBDNZFLZWLPJL-HTAPYJJXSA-N	382.362	4.856	0	1	GJAF	
CC(C)[C@@]1(c2ccccc2N)N[C@@H](C)Cc2cc(Br)c(F)cc21	587745534	FYCKPTZPBRPPDA-BUXKBTBVSA-N	377.301	4.604	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(N3CCCC3)c2)N1	587763913	AOYACNAUJCUKIX-ZUOKHONESA-N	389.312	4.812	0	1	GJAF	
COc1ccc(C)cc1C(=O)CCc1nc2cccc(OC(F)(F)F)c2[nH]1	587787183	KZPKQBMWBFMLSR-UHFFFAOYSA-N	378.350	4.594	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(c2)CC(C)(C)O3)N1	587829346	BUERPFXJZVTJAC-WYRIXSBYSA-N	390.296	4.925	0	1	GJAF	
CC(C)Cc1ncc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)s1	587854867	SCAPQWBGSDWEAB-QGHHPUGFSA-N	383.330	4.867	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc2ccccc2s1	587869637	OOPRBVLOVVWWSS-UHFFFAOYSA-N	376.363	4.571	0	1	GJAF	
c1ccc(C[C@H](c2ccccc2)c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1	587954926	DOGMWGHEYORASG-HSZRJFAPSA-N	397.522	4.770	0	1	GJAF	
CCOC(=O)[C@]1(c2cc(C)c(C)cc2C)c2c(F)cccc2C[C@H]2CCCN21	963117155	YQFZUDKMRDJPFG-DVECYGJZSA-N	381.491	4.578	0	1	GJAF	
O=C(Nc1nc2ccccc2n1CCOc1cccc(Cl)c1)c1ccco1	1772625920	HBGCUZYOBOTMIV-UHFFFAOYSA-N	381.819	4.614	0	1	GJAF	
CC(=CCO)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](OC(=O)CC(=O)O)CC[C@]12C	2356497157	CTDDJAPBAKTNOG-FZONSQQESA-N	392.536	4.500	0	1	GJAF	
CC(C)=CCc1c(O)c(C(=O)c2cccc(O)c2)c(O)c2c1OC(C)(C)C=C2	2356780661	FWXGABWNYNBLHA-UHFFFAOYSA-N	380.440	4.727	0	1	GJAF	
CCc1nc2c(OCc3ccccc3C)cccn2c1N(C)C(=O)c1ccco1	61896735	CCXMRHALADLJIC-UHFFFAOYSA-N	389.455	4.654	0	3	GJAF	
c1ccc(-c2nnc3c4c(c(CNc5ccccn5)nn23)C2CCC4CC2)cc1	13610323	XFDZWDLPGVQUIX-UHFFFAOYSA-N	382.471	4.553	0	1	GJAF	
O=C(CCc1ccccc1)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1	13757928	GUBFCRRROPCIOI-UHFFFAOYSA-N	384.479	4.851	0	1	GJAF	
COc1cccc(OC)c1OC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C	27845354	XTGZIGJVWJVLRH-UHFFFAOYSA-N	399.487	4.885	0	1	GJAF	
CN(C)[C@@H]1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc2)C1	28117523	PBFAAFXCIXVYJS-RUZDIDTESA-N	399.538	4.675	0	1	GJAF	
O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1	29132800	OBZHPIBYGAZXEL-QFIPXVFZSA-N	395.886	4.571	0	1	GJAF	
Cc1csc(Nc2ncc(Br)cc2OCc2ccccc2)n1	34962137	BVQJWGILQNRURY-UHFFFAOYSA-N	376.279	4.932	0	1	GJAF	
COc1cc(Nc2cncc(Oc3cccc4[nH]ccc34)n2)cc(OC)c1OC	40943182	UEFRPRBURSHLSA-UHFFFAOYSA-N	392.415	4.520	0	1	GJAF	
CC1=CC(C)(C)c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21	45385981	MJVMQLBPBQQMEU-UHFFFAOYSA-N	393.921	4.545	0	1	GJAF	
CCN(CC)CC(=O)Nc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1	49072441	RDLLSVIVPNVKHZ-UHFFFAOYSA-N	390.409	4.529	0	1	GJAF	
CC(C)N(CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(C)C	103290635	ZSPAMQYETQHRFW-UHFFFAOYSA-N	381.472	4.663	0	1	GJAF	
Cc1cc(NC(=O)c2ccc3nc(NC(=O)OC(C)(C)C)sc3c2)ccn1	169340303	KYMVFAVSHDOSRM-UHFFFAOYSA-N	384.461	4.599	0	1	GJAF	
COc1ccc(-c2cnc3snc(NC(=O)C4CCCC4)c3c2)cc1OC	299822071	OHBWYFZGBZENBM-UHFFFAOYSA-N	383.473	4.504	0	1	GJAF	
O=C(Nc1cc(Cl)c(O)cc1O)C1(c2cccc(Br)c2)CCC1	473112455	CWYRDPZPVQRYRS-UHFFFAOYSA-N	396.668	4.574	0	1	GJAF	
Cc1ccccc1NC(=S)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21	504367084	VRLCIZMQEFOIJA-MPJJRAAHSA-N	381.589	4.587	0	1	GJAF	biogenic
OCc1ccccc1-c1cccc(-c2nc3ccc(Br)c(O)c3[nH]2)c1	586894879	FTWUALMCFMJWDM-UHFFFAOYSA-N	395.256	4.857	0	1	GJAF	
Cc1cc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c2cc1Cl	587019059	FCLCQUNLZWRHQD-UHFFFAOYSA-N	388.905	4.886	0	1	GJAF	
Cn1cc(-c2ncc(-c3nc4cc(Cl)cc(Br)c4[nH]3)s2)cn1	587021207	GMDSKVVVZKYRAL-UHFFFAOYSA-N	394.685	4.503	0	1	GJAF	
CCOC(=O)C(F)(F)[C@H]1CCc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587103517	IUXQGTISWKRMCF-HNNXBMFYSA-N	393.389	4.674	0	1	GJAF	
Fc1ccc(-n2nnc(-c3nc4cc(Cl)c(F)c(F)c4[nH]3)c2C2CC2)cc1	587168219	GDEUMABEJJIMBI-UHFFFAOYSA-N	389.768	4.759	0	1	GJAF	
Fc1ccc2[nH]c(-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)c(Cl)c2c1	587174362	IGYMCTCPPFSCLA-UHFFFAOYSA-N	390.127	4.918	0	1	GJAF	
CC(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)c1ccc(C)cc1	587205595	CLAULUWLVRCUQO-HNNXBMFYSA-N	395.812	4.963	0	1	GJAF	
O=C(NCCc1nc2ccc(Oc3ccccc3)cc2[nH]1)OCc1ccccc1	587228514	RERNMSBHJPWSDY-UHFFFAOYSA-N	387.439	4.824	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cccc4cnccc14)[C@@H](C2)C3=O	587436173	MVPRANQLQBROPX-BKMJKUGQSA-N	393.442	4.935	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(O)cccc1Br)CC2=O	587455962	IAUQUDHIFYBGCL-INIZCTEOSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1nc(-c3ccc(Cl)cc3)no1)CC2=O	587463261	UOKUIEIEMFTVQR-QGZVFWFLSA-N	384.819	4.755	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(N3CCCC3)c(F)c1)CC2=O	587466143	KBJCZIIMQAAKKO-HSZRJFAPSA-N	383.463	4.965	0	1	GJAF	
NC(=O)c1ccc(-c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)o2)cc1	587512495	YHNDXGNMHMGFKC-QFIPXVFZSA-N	387.435	4.631	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OCC2CC2)c1	587589837	AUBIHBZFIQRCEY-QPPBQGQZSA-N	388.419	4.884	0	1	GJAF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)N[C@H](C)c1ccccc1	587623492	TXENGYLFFFBEOW-SNVBAGLBSA-N	397.276	4.606	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc3ccc(Cl)cn23)N1	587701019	AAGBCNRFNIVEMM-XYZCENFISA-N	394.675	4.513	0	1	GJAF	
CCOc1ccccc1OCc1nc2cc(Br)cc(Cl)c2[nH]1	587780133	LUSCCAKPDCSYAG-UHFFFAOYSA-N	381.657	4.957	0	1	GJAF	
COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1C	587804896	DBBBTWLCMRFNEL-APBUJDDRSA-N	378.285	4.837	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCCC3)s2)N1	587848294	NIGGJVDDHHHLLX-BBATYDOGSA-N	395.341	4.874	0	1	GJAF	
Cc1cn2c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(C)nc2s1	587855981	LLKDMTVOYROBIX-VXJOIVPMSA-N	394.313	4.538	0	1	GJAF	
CCCC(=O)Nc1c(-c2nnc(CCC)o2)oc2nc(C(F)(F)F)ccc12	653700769	CYCWCDWSMCYOBS-UHFFFAOYSA-N	382.342	4.588	0	1	GJAF	
CC(C)(C)C[C@@]1(c2ccc(Cl)c(F)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962894418	JDKOJKMJOLORTH-RXVVDRJESA-N	393.861	4.897	0	1	GJAF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2ccc(F)cc2Cl)(C2CCCC2)N1	962920821	MFUFJPDJSGJJCK-RXVVDRJESA-N	391.845	4.651	0	1	GJAF	
Cc1ccc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c(Cl)n1	962950637	HMPGIPAWTQZFAG-KRWDZBQOSA-N	396.840	4.803	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@@H]3c1cc(-c2cccc(Cl)c2)no1	963058432	OLSYZRFHYNHKEN-JOCHJYFZSA-N	391.858	4.787	0	1	GJAF	
Nc1c(-c2ccc(Cl)cc2)nc2nc(O)nc(O)c2c1-c1ccc(Cl)cc1	1857634498	BFSCRTSPJVCNIH-UHFFFAOYSA-N	399.237	4.659	0	1	GJAF	
Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc3ccccc3nc1Cl)NC(=O)N2	1662684	HPPCPJTYMWZFMQ-GOSISDBHSA-N	389.846	4.607	0	1	GJAF	
CN1C(=O)c2ccccc2[C@H](C(=O)NCCC2=CCCCC2)[C@H]1c1cccs1	6725185	KBBJVKFUFOOAMI-LEWJYISDSA-N	394.540	4.665	0	1	GJAF	
CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](CSCC(=O)Nc2ccccc2)C1	13677499	HVVQPXKGRRNRDX-XLIONFOSSA-N	388.964	4.747	0	1	GJAF	
CN(C)c1cc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccccc12	28950899	JWVGKXLIZNDKOY-ROUUACIJSA-N	380.561	4.875	0	1	GJAF	
CC(C)C[C@@H]1C[C@]2(CC[C@]3(C(C)C)C[C@H]23)Oc2c(C=O)c(O)c(C=O)c(O)c21	33831135	DRQVGVASTZKOLP-HRULMYSOSA-N	386.488	4.830	0	1	GJAF	endogenous,in-man
CCCCNC(=O)c1cnc(NCC2CCCCC2)nc1-c1ccc(F)cc1	82136217	FVEUQQOOIPCRRP-UHFFFAOYSA-N	384.499	4.805	0	1	GJAF	
COC(=O)c1sc2c(C)cccc2c1Nc1cc(OC)c(OC)c(OC)c1	95586578	JVZRAWFREYQILN-UHFFFAOYSA-N	387.457	4.766	0	1	GJAF	
COc1cc(/C=C/c2nnc(-c3ccc(F)cc3Cl)o2)cc(OC)c1OC	96284421	OLPJOEZEYXDIIC-QPJJXVBHSA-N	390.798	4.725	0	1	GJAF	
COc1ccc(C=O)c2cc(-c3nc4c(OC(F)(F)F)cccc4[nH]3)oc12	586903011	FHVISPRQDYYSTI-UHFFFAOYSA-N	376.290	4.696	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cc(Cl)c(F)c(F)c2[nH]1	586917565	SYKRHMCYAVYBDS-JEOXALJRSA-N	376.790	4.711	0	1	GJAF	
COc1cc(OC)c2[nH]c(/C=C/c3ccc(Br)c(OC)c3)nc2c1	586977912	VJNAFBNOMFWIFY-FNORWQNLSA-N	389.249	4.522	0	1	GJAF	
COC(=O)c1ccnc2[nH]c(-c3cc(-c4cccc(C=O)c4)ccc3Cl)nc12	587048752	FBQPEOOOXOQOSQ-UHFFFAOYSA-N	391.814	4.544	0	1	GJAF	
FC(F)(F)Oc1cccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12	587075526	DOACNUMZTQMDMR-CQSZACIVSA-N	381.741	4.732	0	1	GJAF	
O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1cccc(-c2cc3c4c(cccc4n2)CC3)c1	587211824	IMOYUNXHYBYDDD-WOJBJXKFSA-N	382.463	4.680	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3cccnc32)[C@H]1c1ccc(F)cc1	587347172	OKDUVEIYMCVZPK-NZQKXSOJSA-N	375.399	4.517	0	1	GJAF	
CCCOc1c(OC)cc(Cl)cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587417276	BFMPNAUKURPGLI-VLIAUNLRSA-N	388.847	4.635	0	1	GJAF	
O=C1C[C@@]2(CCOc3ccc(Br)cc32)Oc2c1ccc1c2CCCC1	587500505	XIFUJTSZFTWOSN-OAQYLSRUSA-N	399.284	4.971	0	1	GJAF	
COC(=O)CC[C@]1(c2ccc(C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587522250	GNJDGOFUFREHEW-XMMPIXPASA-N	378.468	4.688	0	1	GJAF	
CC[C@]1(c2ccc(OC[C@H]3CO3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587535857	OSZZOJYETLACNV-YADARESESA-N	378.468	4.614	0	1	GJAF	
Cc1cccc2c1c([C@@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)cn2C	587574918	CTQLEURLYHTERP-URXFXBBRSA-N	385.419	4.895	0	1	GJAF	
CC[C@]1(c2ccc(O)cc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587612838	WXWLSRIKRBOMBZ-NFBKMPQASA-N	376.408	4.673	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3ccc(Cl)cc32)N1	587697098	LOJSQZAPNCBHLN-MLCYQJTMSA-N	380.688	4.966	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc(C(F)(F)F)cs2)N1	587717030	WRDCSOUQFDHGOS-INWYIAFRSA-N	395.219	4.687	0	1	GJAF	
C[C@@H]1CCCN(CC(C)(C)[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)C1	587763203	XQIYQZMRNVXRSN-LPMFXHHGSA-N	397.376	4.922	0	1	GJAF	
COc1cccc(C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587811612	WPNPJBUXCLKHEX-HXPMCKFVSA-N	378.285	4.589	0	1	GJAF	
COc1ccc(/C=C\Cc2nc3cc(C)c(Br)cc3[nH]2)c(OC)c1	587929778	QADOQMRFGKTWGK-PLNGDYQASA-N	387.277	4.907	0	1	GJAF	
COc1ccc([C@@H](O)[C@H](C)c2nc3cc(Cl)cc(Br)c3[nH]2)cc1	587934047	AJJOIAREMOVHGC-FVMDXXJSSA-N	395.684	4.825	0	1	GJAF	
CC(C)(C)c1cnc([C@H]2Cc3c([nH]c4ccccc34)[C@H](C3CCOCC3)N2)[nH]1	653730451	FLSWZYPJDXADLM-QUCCMNQESA-N	378.520	4.543	0	1	GJAF	
Cn1ccc([C@]2(C)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1C(F)F	962712226	QOFSUHHOBPAHTL-XCLFUZPHSA-N	380.479	4.729	0	1	GJAF	
CCCC[S@](=O)c1sc2nc(-c3cocn3)nc(-c3ccccc3)c2c1N	1772614179	JQMZECXSYGHSBI-MHZLTWQESA-N	398.513	4.503	0	1	GJAF	
Cc1cc(Oc2ccccc2)cc([C@H]2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)n1	1772627653	DUSIGXGNDHTSFH-KRWDZBQOSA-N	390.487	4.659	0	1	GJAF	
NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(N)ccc23)c1	1857582268	XCHVPZRLTGRAEJ-UHFFFAOYSA-N	377.435	4.867	0	1	GJAF	
CN1CCN(c2ccc(-c3c(-c4ccc(F)cc4)cnc4[nH]ccc34)cc2)CC1	1857774555	PXOJAKNEDGMEJP-UHFFFAOYSA-N	386.474	4.788	0	1	GJAF	
COC(=O)CC(=O)OC[C@]1(C)CCC[C@@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12	2356778979	IORUCXWJMANCBV-OYDLWJJNSA-N	386.532	4.927	0	1	GJAF	
O=C1COCc2cc(-c3cccc(CO)c3)ccc2N1Cc1ccccc1Cl	205221288	ZQYIKRCHUCKJFF-UHFFFAOYSA-N	393.870	4.563	0	3	GJAF	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2)C2=C(O)CC(C)(C)CC2=N1	853786	INYNTMSHRLQLEL-UWJYYQICSA-N	395.499	4.853	0	1	GJAF	
N[C@@H](C/C=C(/c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F)C(=O)O	28768974	KMPYCKYISJFXDN-LPRAYXGFSA-N	379.406	4.866	0	1	GJAF	
COC(=O)C[C@@H](c1ccccc1)[C@@H](C(=O)N(C(C)C)C(C)C)c1ccccc1	36159833	DSVMDASVIIFAHY-GMAHTHKFSA-N	381.516	4.763	0	1	GJAF	
COc1cc(OC)cc([C@@H]2C3=C(COC3=O)Nc3cc(-c4ccccc4)ccc32)c1	40860201	UYZDTDYXXTXZTR-QHCPKHFHSA-N	399.446	4.739	0	1	GJAF	
Cc1ccc(NC(=O)c2cccc(OC(C)C)c2)cc1C(=O)Nc1cccnc1	40936390	TTWDGZVSFNXYLO-UHFFFAOYSA-N	389.455	4.682	0	1	GJAF	
CCN(C(=O)c1ccc2c(c1)CCC2)c1ccnc(N[C@@H](C)c2ccccc2)n1	49113342	TVPBFWGWHNPLGD-KRWDZBQOSA-N	386.499	4.805	0	1	GJAF	
C[C@H](Cc1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)C(F)=C1CCCC1	49808001	SYTNSVGDEHOAHB-LLVKDONJSA-N	398.887	4.770	0	1	GJAF	
CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cccc(Cl)c4)cc3)[nH]c2c1	64527915	OMHVWLAJIHJHQO-UHFFFAOYSA-N	382.872	4.954	0	1	GJAF	
Cc1ccc2c(c1)CCN(c1nc([C@H](O)c3ccc(F)cc3)nc(C)c1C)[C@H]2C	64540250	JEPFATACLXSXBM-HTAPYJJXSA-N	391.490	4.746	0	1	GJAF	
CCC(CC)c1nc2c(NCc3ccccc3C)ncnc2n1C[C@@H]1CCCO1	82180497	KDNAQPRMJCVIAX-IBGZPJMESA-N	393.535	4.829	0	1	GJAF	
COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@H]2c2ccc(C)s2)C[C@H]1C	100644277	JCYBJFBDNUIFMQ-RDBACFOTSA-N	382.485	4.937	0	1	GJAF	
O=c1c2ccccc2nc(/C=C/c2ccccc2)n1-c1nnc(-c2ccccc2)o1	103277216	RIYWFIYOOZNJQE-FOCLMDBBSA-N	392.418	4.606	0	1	GJAF	
Cc1ccc2[nH]c(-n3[nH]c(C)c(Cc4ccc(-c5ccccc5)cc4)c3=O)nc2c1	169320287	QBPUEPQUUYQOIS-UHFFFAOYSA-N	394.478	4.917	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4c(Cl)ccnc4[nH]3)ccc12	586917949	GJQCMJYOKQNVDK-UHFFFAOYSA-N	383.835	4.639	0	1	GJAF	
O=C1C[C@H](Cc2nc3cccc(Cl)c3[nH]2)c2c(Br)cccc2O1	587004208	REQOQFOVWGXFMY-VIFPVBQESA-N	391.652	4.614	0	1	GJAF	
Cc1nc2[nH]c(-c3cc(OC(C)(C)C)c(F)cc3N)nc2cc1Br	587136831	WWWNFQIRBOUAJB-UHFFFAOYSA-N	393.260	4.594	0	1	GJAF	
CCc1noc(C)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587345498	JCFJLXDSLPHNRW-IRLDBZIGSA-N	381.403	4.664	0	1	GJAF	
O=C1C[C@](COC(F)(F)F)(c2ccccc2)Oc2c1ccc1c2CCCC1	587510288	ZVZYGORXRNCEMU-FQEVSTJZSA-N	376.374	4.963	0	1	GJAF	
CC(C)(C)[C@]1(c2ccc(N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587576795	IHCCKTIWOOXNRY-HYBUGGRVSA-N	389.451	4.878	0	1	GJAF	
COc1ccc2c(c1)CCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587600177	MOAGKOFQPYJNLV-XUZZJYLKSA-N	388.419	4.594	0	1	GJAF	
COc1c(Cl)cccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587694669	PYAUVGLECVGTGM-ABKXIKBNSA-N	384.676	4.874	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)COc1ccccc1	587863831	AOOBVGWSDSFUHI-UHFFFAOYSA-N	390.361	4.687	0	1	GJAF	
O=C(Nc1ccc(N2Cc3ccccc3C2=O)c(Cl)c1)c1ncccc1Cl	653739211	ANLQEDUVRYARCX-UHFFFAOYSA-N	398.249	4.801	0	1	GJAF	
C[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(Cl)c1	653843543	ZEKIJJKMJBIZDL-CYBMUJFWSA-N	376.847	4.769	0	1	GJAF	
Cc1nc(-c2cccnc2)sc1-c1nnc(-c2ccc(Br)cc2)o1	653882957	ASYALKMEXOVLCA-UHFFFAOYSA-N	399.273	4.993	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](c1ccc(F)cc1)(C(F)(F)F)N(C)[C@H](C)C2	962615688	AFEQEXIVPNWBCO-BLVKFPJESA-N	383.385	4.525	0	1	GJAF	
CCN1CCc2ccc([C@@H]3c4ccsc4CCN3Cc3cccnc3)cc21	963015590	URGMOECNWPCEHT-HSZRJFAPSA-N	375.541	4.673	0	1	GJAF	
O=c1c(-c2cccc(Br)c2)nc2ccccc2n1Cc1ccccc1	1772574912	DXILRSODQRBWNL-UHFFFAOYSA-N	391.268	4.874	0	1	GJAF	
NCCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl	1772623502	CNZAZMLBWFSTPC-UHFFFAOYSA-N	378.086	4.906	0	1	GJAF	
C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)n1	1857747805	ONWOEXHIBNPSIK-UHFFFAOYSA-N	394.381	4.795	0	1	GJAF	
CCN(CCCC[C@@H]1OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1	1911574515	ZUKDJXIUTBFYDC-FQEVSTJZSA-N	383.488	4.608	0	1	GJAF	
CC=C(C)C(=O)OCc1c2c(c(OC(=O)CC)c3occ(C)c13)C=C[C@@H](O)[C@@H]2C	2356402476	IBWALLJACIGVDI-WMLDXEAASA-N	398.455	4.557	0	1	GJAF	
CC(C)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@@H]4C(=CC=C12)C(=O)N[C@H]4C[C@]3(C)O	2356623942	PJZFGPOCHXWXPJ-ZAVDUPNISA-N	381.560	4.703	0	1	GJAF	
CC[C@H](c1nc2ccccc2[nH]1)n1c(=O)c(-c2ccccc2)nc2ccccc21	95566385	QABLQTQRZIBOOV-HXUWFJFHSA-N	380.451	4.939	0	3	GJAF	
COc1cccc2c(Nc3ccccc3C)nc(NCc3nccs3)nc12	13742282	QHXTZGYPOAXDPX-UHFFFAOYSA-N	377.473	4.759	0	1	GJAF	
Clc1ccc2[nH]cc(CCN3CCC[C@H](c4ccnc(NC5CC5)n4)C3)c2c1	40406209	MTSBERHEEBPKFF-INIZCTEOSA-N	395.938	4.608	0	1	GJAF	in-vitro
Clc1ccc(Cl)c2[nH]c(CNCCCNc3nc4ccccc4[nH]3)cc12	45167608	BTZSEDIFQYYQQP-UHFFFAOYSA-N	388.302	4.943	0	1	GJAF	
COc1ccc(Oc2nc(NCC3CCCCC3)nc(N(C)C(C)C)n2)cc1	82067226	OGIXUSGFXOZWEY-UHFFFAOYSA-N	385.512	4.509	0	1	GJAF	
COc1ccc(CCNc2cc(Oc3cccc(Cl)c3)ncn2)cc1OC	82067679	GHJYZESJNZXJLV-UHFFFAOYSA-N	385.851	4.594	0	1	GJAF	
CN(C[C@@H](O)COc1ccc2cc(Br)ccc2c1)C1CCCCC1	96903463	JZXBDYCABDJUSU-LJQANCHMSA-N	392.337	4.607	0	1	GJAF	
CNC(=O)[C@@H](CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1)N=O	169724771	DTTAFRPXPCCONE-HXUWFJFHSA-N	381.476	4.514	0	1	GJAF	
O=C1C=C[C@]2(C[C@@H](c3cccc(Cl)c3)O[C@@H](c3cccc(Cl)c3)O2)O1	299832184	LGJZLCFTUSBGIO-UHOSZYNNSA-N	377.223	4.980	0	1	GJAF	
CCCc1cnc(-n2nc(OC(C)C)c(Oc3c(F)cccc3F)c2C)nc1	299855206	AQTOKNPQAKIMKJ-UHFFFAOYSA-N	388.418	4.781	0	1	GJAF	
Cc1ccc(NC(=O)NC2CCN(c3cc(C)nc4ccc(F)cc34)CC2)cc1	299869529	UWQGOCLEEGAGCV-UHFFFAOYSA-N	392.478	4.781	0	1	GJAF	
COc1ccc(N)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1OC	587103415	GLSVIYLILQTIST-UHFFFAOYSA-N	382.419	4.713	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4c(Cl)ccnc4[nH]3)cc2F)c1	587143869	MJODGCOJKNYMJU-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc3cccc(Br)c3o1)O2	587370641	HABRVOYSVOJZOX-IBGZPJMESA-N	386.245	4.967	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccccc1-c1cccc(C(=O)O)c1)[C@@H](C2)C3=O	587451189	PTHQRGZGJMVWMK-CVDCTZTESA-N	386.403	4.549	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cn(CC(F)(F)F)nc1C1CC1)CC2=O	587459510	CVEFMKFZYUHURL-QGZVFWFLSA-N	394.393	4.687	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(C)cc1-c1cnn(C)c1)CC2=O	587475809	MUENXNXUOSQZFP-JOCHJYFZSA-N	376.456	4.760	0	1	GJAF	
O=C1CC(c2ccccc2O)(c2ccccc2O)Oc2c1ccc1c2CCCC1	587533212	OSOYKVTZOGAFRO-UHFFFAOYSA-N	386.447	4.886	0	1	GJAF	
CC(C)(C)Oc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	587590220	YFRILQIUXPAWJB-DENIHFKCSA-N	391.423	4.667	0	1	GJAF	
CS(=O)(=O)c1ccc2[nH]c(C(F)F)c(C(=O)c3cccc4ccccc34)c2c1	587648968	FKPMKLZKEVGVBH-UHFFFAOYSA-N	399.418	4.893	0	1	GJAF	
COc1c(C)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C	587807332	MZUNXXPQBLVEON-XIKOKIGWSA-N	378.285	4.837	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)c2ccccc2)N1	587812651	KCVLROUXXFFJIQ-HXPMCKFVSA-N	376.269	4.611	0	1	GJAF	
CC(=O)c1ccccc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587816108	UMSAWCISGMAYET-NSPYISDASA-N	376.269	4.589	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]nc2-c2cccs2)N1	587850197	CPHPWNRXJVFHCF-VVVCHXIZSA-N	392.297	4.663	0	1	GJAF	
CCCc1ccc([C@@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)s1	962661306	HTVSNFDDOBTKMO-PKTZIBPZSA-N	394.540	4.611	0	1	GJAF	
Cc1cc(C)nc(NC(=O)C[C@]2(C)NCCc3cc(-c4ccccc4)ccc32)c1	962661331	CFRPIWAYSQOXET-VWLOTQADSA-N	385.511	4.755	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@@H]2c1ccc(OC(F)F)c(OC(F)F)c1	963025759	OVRZQPLBLGPEKT-CQSZACIVSA-N	375.387	4.803	0	1	GJAF	
O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2cccc(-c3ccc(F)cc3)c2)N1	963226597	FEYRZDAOIIDUPH-ZEQRLZLVSA-N	398.437	4.729	0	1	GJAF	
CN(CCNCc1cc(Cl)cc(Cl)c1)c1nc2ccc(Cl)cc2[nH]1	1772629927	PHYVDAQODVRCDR-UHFFFAOYSA-N	383.710	4.749	0	1	GJAF	
O[C@H](c1ccccc1)c1cnc2scc(-c3ccc(Br)cc3)n12	1857547600	OGMJVIXHCYJMBC-QGZVFWFLSA-N	385.286	4.907	0	1	GJAF	
CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1	61927054	USNFFCAZKRKWJR-QGZVFWFLSA-N	385.548	4.841	0	3	GJAF	
Cc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)[C@H]3C[C@@H]3C)sc2c1	13533917	VCCUCEVCZQOZQP-ZFWWWQNUSA-N	379.485	4.760	0	1	GJAF	
C[C@@H]1CN(c2ncccc2Cl)CCN1c1nc2cc(C(C)(C)C)ccc2o1	28339642	JTGCLICKOFIMIH-CQSZACIVSA-N	384.911	4.889	0	1	GJAF	
CCN(CC)CCC[C@H](C)Nc1ccnc(COc2cccc(Cl)c2)n1	28478325	RERWLHKGYQCJGH-INIZCTEOSA-N	376.932	4.631	0	1	GJAF	
Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(Cl)ccc32)cn1	29553510	KXFAFOLRVYUQGO-UHFFFAOYSA-N	380.835	4.825	0	1	GJAF	
O=C(O)c1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1	40917911	JTAZQINSUWGXJN-UHFFFAOYSA-N	389.455	4.613	0	1	GJAF	
Cc1ccccc1CNc1ncnc2c1nc(CC(C)(C)C)n2C[C@@H]1CCCO1	82180547	XMLKLAOOCKQWCH-SFHVURJKSA-N	393.535	4.514	0	1	GJAF	
c1cnc(N2CCOCC2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1	95578149	FULAVNOHBFJANS-UHFFFAOYSA-N	397.478	4.712	0	1	GJAF	
COc1ccc(OC[C@H]2c3ccc(C)cc3CCN2C(=O)c2ccccc2)cc1	96271994	LIUVKBFZWBBTTC-DEOSSOPVSA-N	387.479	4.822	0	1	GJAF	
O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)nc1)c1ccccc1F	116814901	UILDQRFIEXOIGD-UHFFFAOYSA-N	390.340	4.555	0	1	GJAF	
CCc1cc(/C=C/c2ccccc2F)cc(CC)c1OC[C@@H](O)CNC(C)C	169318874	FWGWMZPKHVUWEP-LEQVUBRHSA-N	385.523	4.859	0	1	GJAF	
COc1ccc(-c2ccc3c(=O)n(C)c4cc(-c5ccccc5)nn4c3c2)cc1	169350928	PISIQPNNFBAWCG-UHFFFAOYSA-N	381.435	4.529	0	1	GJAF	
Cc1cccn2cc(-c3ccc(NC(=O)N=c4cc(C(C)(C)C)o[nH]4)cc3)nc12	473109209	QYRKWIJQPKAYFZ-UHFFFAOYSA-N	389.459	4.661	0	1	GJAF	
O=Cc1cc(Br)cc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1	586982659	NUUMCLGPVICNFJ-UHFFFAOYSA-N	387.130	4.963	0	1	GJAF	
NC(=O)c1ccc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c2c1	587072632	ZYDKPSHMGZNDOO-UHFFFAOYSA-N	383.238	4.698	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(Cl)cc1OC(F)(F)F)[C@@H](C2)C3=O	587421918	MNJMUKWEMGWHSH-YVEFUNNKSA-N	384.737	4.736	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1cccnc1)(c1ccc(F)cc1F)CC2=O	587465413	DFVVIUZXVPBOQV-QHCPKHFHSA-N	395.405	4.927	0	1	GJAF	
O=C1C[C@@H](c2ccc(-c3cccc(CO)n3)cc2)Oc2c1ccc1c2CCCC1	587514659	IWNAHDLXEAYUNX-DEOSSOPVSA-N	385.463	4.826	0	1	GJAF	
CC1(C)COC2(C[C@H]3CC4(CC(=O)c5ccc6c(c5O4)CCCC6)C[C@@H]3C2)OC1	587535824	OGRHYUONKJUZDT-QZTJIDSGSA-N	396.527	4.859	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)c[nH]c2nccc1-2	587551924	LFFSFUSXRACGIG-PXNSSMCTSA-N	392.798	4.576	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)nc(Cl)c1	587552327	QEYQKFZZBNPXDU-QFBILLFUSA-N	388.206	4.797	0	1	GJAF	
Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1-c1cccnc1	587576926	LHROAEFWRJHYMV-ZJSXRUAMSA-N	398.418	4.589	0	1	GJAF	
COc1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1F	587715497	HWWKPTSZVSGHFV-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OC(F)F)c2)N1	587720573	TVJALNCVVRGWAS-JDNHERCYSA-N	386.211	4.813	0	1	GJAF	
COCCCc1ccccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587792813	LOEXXWQNBIAOIQ-XCLFUZPHSA-N	392.312	4.791	0	1	GJAF	
COc1cccc2c1C[C@]1(CC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587809519	QSBNVXCXMUGSCV-YUNKPMOVSA-N	390.296	4.515	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3CCCC(=O)[C@@]3(C)CC2)N1	587816742	CJDHAUMJRXKPSD-OITMNORJSA-N	392.312	4.797	0	1	GJAF	
Cc1ccc(C)c2c1OCC[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587836196	SPVSEGRKZQJCKT-ZUOKHONESA-N	390.296	4.765	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(Br)c(C)n1	587869243	DXXBFAXQYCPHAM-UHFFFAOYSA-N	376.229	4.543	0	1	GJAF	
Cc1cc(C)cc(CC[C@@]2(C3CCC3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1	963025329	JTWMIAKGGANQCN-IBVKSMDESA-N	388.555	4.985	0	1	GJAF	
CC=C(C)[C@H](O)[C@@H](C)C=C(C)C=CC=CC=CC=C(C)C(=O)N[C@@H](C)COC	2356574741	LVYNFVWIKWLONP-VABKMULXSA-N	387.564	4.662	0	1	GJAF	
Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)c4cccnc4)C3)c2)c1	14981069	YNUGLRXGJMEMTJ-QFIPXVFZSA-N	399.494	4.548	0	3	GJAF	
Cn1c(-c2ccc(-n3ccnc3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1	40429768	HYLCZNXUPJNYNR-UHFFFAOYSA-N	389.890	4.791	0	1	GJAF	
C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1	95601379	HAWUXIAKFTWNEO-CYBMUJFWSA-N	393.830	4.949	0	1	GJAF	
COc1ccc(-c2c(CO)n(Cc3cccc(Cl)c3)c3ccccc23)cn1	299821269	JNALPBAXHZSPGX-UHFFFAOYSA-N	378.859	4.906	0	1	GJAF	
CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)NC[C@@H](O)CC	299873627	ACGHPIRRULYDSC-OFAXGOBFSA-N	396.531	4.741	0	1	GJAF	
N=c1n(CCCCCNCc2ccccc2)c2ccccc2n1Cc1ccccc1	377805988	BCYMQGVDLSCJEZ-UHFFFAOYSA-N	398.554	4.931	0	1	GJAF	
CCOC(=O)[C@@H](c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)C(F)(F)F	586993644	PFFQXFNJWCKTAF-GOSISDBHSA-N	399.368	4.964	0	1	GJAF	
Cc1cc2c(Br)ccc(-c3nc4cc(C(=O)O)c(F)cc4[nH]3)c2o1	587004621	VZDBWJLDKFINPU-UHFFFAOYSA-N	389.180	4.884	0	1	GJAF	
COc1ccc2nc(-c3ccccc3C(=O)c3ccc(OC)c(F)c3)[nH]c2c1	587143637	CGRWRSQGUMPJSB-UHFFFAOYSA-N	376.387	4.617	0	1	GJAF	
O=C1COc2cc3[nH]c(/C(=C/c4ccc(F)cc4)c4cccs4)nc3cc2N1	587164462	RHYYCPHLXUYSBV-RIYZIHGNSA-N	391.427	4.683	0	1	GJAF	
Fc1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1F	587183051	AHZFTULIBKOIKE-DAXSKMNVSA-N	382.151	4.616	0	1	GJAF	
COC[C@]1(Cc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587344442	COHZLNZTQPCDAA-UPVQGACJSA-N	392.426	4.518	0	1	GJAF	
Cc1nc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)sc1C	587373312	IIPLKSRABVFLTQ-NQIIRXRSSA-N	383.444	4.879	0	1	GJAF	
COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Cl)c1OC(F)F	587384184	YHZFJRKJHAFDGK-CQSZACIVSA-N	383.778	4.547	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(-c3ccccc3)nc1-c1ccncc1)O2	587392650	UUAPSFKCWVHKPK-QFIPXVFZSA-N	396.450	4.531	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1sc(Cc3ccccc3)nc1C)O2	587414672	UKAGKYPBQCNTGG-QFIPXVFZSA-N	378.497	4.814	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1cccc(Br)c1)(C1CC1)[C@@H](C2)C3=O	587417526	LQQNZYMZZCNZKV-JXFKEZNVSA-N	385.257	4.511	0	1	GJAF	
C[C@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587516173	ZFHZDDUGKIAEFI-IQMFZBJNSA-N	385.504	4.689	0	1	GJAF	
COC(=O)c1[nH]c2ccccc2c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587521080	ADKUBPPUWFTFQL-LJQANCHMSA-N	375.424	4.540	0	1	GJAF	
CC[C@@]1(c2cc(F)ccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587556531	JWRHYGZTRMJYDO-UGKGYDQZSA-N	382.362	4.938	0	1	GJAF	
O=C(c1cc2ccc(Cl)cc2s1)n1ncc2ccc(Cl)cc2c1=O	587653855	MWZKKTQPDIONFH-UHFFFAOYSA-N	375.236	4.607	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC=C2Br)N1	587685549	UHDUQCFQQWBYCP-PSLIRLAXSA-N	389.106	4.780	0	1	GJAF	
COc1c(Cl)cccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587694670	PYAUVGLECVGTGM-FVMDXXJSSA-N	384.676	4.874	0	1	GJAF	
Cc1nc2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2o1	587779188	QTQJAGCWKZTYGC-NIVTXAMTSA-N	375.241	4.661	0	1	GJAF	
COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1C	587804897	DBBBTWLCMRFNEL-DGIBIBHMSA-N	378.285	4.837	0	1	GJAF	
COc1ccc(C2(c3nc4ccc([C@H](N)N=O)cc4[nH]3)CC3(CCC3)C2)cc1	587935493	MLCSFAAAVIPJDP-LJQANCHMSA-N	376.460	4.545	0	1	GJAF	
CS(=O)(=O)c1ccc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c2c1	587949844	LIWAVYIVBGCJBA-SDNWHVSQSA-N	390.464	4.929	0	1	GJAF	
c1ccc(COc2cccc3c2C[C@H]2c4cc5c(cc4CCN2C3)OCO5)cc1	1857534527	WFKPNKOTCAMQAK-QFIPXVFZSA-N	385.463	4.650	0	1	GJAF	
COc1ccc(-c2cc(-c3cccc4ccccc34)nc3nncn23)cc1OC	1857571999	ORFACBDRKIGDAL-UHFFFAOYSA-N	382.423	4.629	0	1	GJAF	
CCO[C@@H]1OC(=O)C=C1CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)OC)=CCC[C@@H]21	2356455456	UQFDFSRNUBLYNJ-SPWZGRHWSA-N	390.520	4.564	0	1	GJAF	
CC(C)CN1CC2=C(C1=O)[C@]1(C)CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]1CC2	2356792704	KBSPPVAFTKEBPX-XEZNSCGISA-N	387.564	4.889	0	1	GJAF	
Nc1c(Cl)cc(C2=NCCn3nc4cc(C(F)(F)F)ccc4c32)cc1Cl	36383477	HOQYGFFOKCYUIZ-UHFFFAOYSA-N	399.203	4.795	0	3	GJAF	
O=C(N[C@@H](c1ccccc1)c1ccsc1)C1CCN(Cc2ccccc2)CC1	61906370	HMXUMJYHHHZEMN-QHCPKHFHSA-N	390.552	4.866	0	3	GJAF	
CN(C)CCc1cccc2cc(-c3nc(CCc4ccc(Cl)cc4)no3)[nH]c12	40565786	TYVIIWWUVOAZES-UHFFFAOYSA-N	394.906	4.761	0	1	GJAF	
Cc1cc(Nc2c(-c3ncccn3)oc3cnccc23)c2cn[nH]c2c1Cl	66074453	ZOOUXHZNCBQCRB-UHFFFAOYSA-N	376.807	4.867	0	1	GJAF	
COc1cccc(N2CCN(Cc3coc(-c4cccc5ccccc45)n3)CC2)c1	72142348	JLMUGUHVDORJFN-UHFFFAOYSA-N	399.494	4.826	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccco2)n1	82142249	PKNLBHRBNIUZMV-INSJMTBZSA-N	396.535	4.748	0	1	GJAF	
CC(C)Cn1c(Nc2cccc(C(F)(F)F)c2)nc2cc(C(N)=O)ccc21	82191627	YIJXEBSHFIGZTK-UHFFFAOYSA-N	376.382	4.554	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccccc1	101922168	GCTAIVHFYUHIFZ-FHHIAAGZSA-N	385.489	4.727	0	1	GJAF	
CCCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Cl)cc2s1	103195216	VZRPQDQXRPULCG-UHFFFAOYSA-N	390.868	4.503	0	1	GJAF	
NCC1(c2ccc(-c3c(O)cc(Cl)c4[nH]c(=O)c5sccc5c34)cc2)CC1	165160783	WNTJGWGSTUQOQU-UHFFFAOYSA-N	396.899	4.759	0	1	GJAF	
COc1ccc2ccccc2c1Cc1c(-c2ccccc2)n(C)c(=S)[nH]c1=O	169321735	RCXHAGHTYYJRGF-UHFFFAOYSA-N	388.492	4.862	0	1	GJAF	
COc1ccc(CN2CCN([C@H](Cc3ccccc3)c3ccccc3)CC2)cc1	169329901	SAICJXARJTUPCR-AREMUKBSSA-N	386.539	4.797	0	1	GJAF	
Cc1cc(N2CCC(NC(=S)Nc3ccc(F)cc3)CC2)c2ccccc2n1	299871749	ZDTXCKKOXNCUOX-UHFFFAOYSA-N	394.519	4.638	0	1	GJAF	
COC(=O)c1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(C)o1	586991233	LOQPQNYWQMDSDR-UHFFFAOYSA-N	385.375	4.507	0	1	GJAF	
Fc1ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c2c1Br	587016717	CDVCBZUZGXNMGI-UHFFFAOYSA-N	378.226	4.772	0	1	GJAF	
Cc1c(Br)ccc2nc(-c3cccc(-c4csc(=N)[nH]4)c3)[nH]c12	587022566	ZIFDUOIHYZSCFT-UHFFFAOYSA-N	385.290	4.837	0	1	GJAF	
Cc1oc(-c2ccsc2)nc1Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	587027540	VIAZSEHEJPNBEF-UHFFFAOYSA-N	399.785	4.592	0	1	GJAF	
Clc1ccc(CN2CCC[C@@H]2c2nc3cncc(Br)c3[nH]2)cc1	587074747	XDZVOGXKQQOOJG-OAHLLOKOSA-N	391.700	4.711	0	1	GJAF	
C[C@@H](c1nc2cccnc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21	587199404	FOZYTEFKJDLVRH-HNNXBMFYSA-N	398.466	4.900	0	1	GJAF	
Cc1oc(C(C)(C)C)cc1C(=O)c1c(CO)oc2cc(Br)cnc12	587277056	XITJLAIIWHPXSS-UHFFFAOYSA-N	392.249	4.513	0	1	GJAF	
CCCOc1cc(Cl)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC	587375810	PJZIIKHVXBUWTB-QGZVFWFLSA-N	375.852	4.735	0	1	GJAF	
CCOc1ccc(-c2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)o2)cc1	587456420	VGVRATKNHCHNLU-HXOBKFHXSA-N	376.408	4.843	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCCc3cc(C(=O)O)ccc31)CC2=O	587487770	IKUOZENOYOUTLU-QHCPKHFHSA-N	380.440	4.630	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1nc(-c3ccco3)n3ccccc13)CC2=O	587488598	QOQPUJKJWYLBRC-HXUWFJFHSA-N	388.423	4.959	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(C)nc3scc(C4CC4)n13)CC2=O	587501811	YOUMJTIDPPOHFW-SFHVURJKSA-N	382.485	4.946	0	1	GJAF	
COc1ccc(C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1OC	587524312	LYILYNSHTXSQMN-DEOSSOPVSA-N	380.484	4.858	0	1	GJAF	
CCCCc1nc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Cl)[nH]1	587551846	KNHIDKHBMYIGBF-OXJNMPFZSA-N	398.846	4.814	0	1	GJAF	
COC(=O)C(=O)c1c(-c2ccc(OC(F)F)cc2)[nH]c2ccc(F)c(Cl)c12	587629490	SCMXSLLAWKYGKB-UHFFFAOYSA-N	397.736	4.585	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(Cl)(Cl)Cl)N1	587682724	NESHHQLJNXZYOI-KSBSHMNSSA-N	375.496	4.708	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=COc3ccc(Cl)cc32)N1	587697135	LYIWXSNRFUYFQR-XTZNXHDOSA-N	394.671	4.926	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(Cc3[nH]c4ccccc4c3C2)N1	587800531	BIRJETYTJPOLPH-GIPWTMENSA-N	385.280	4.598	0	1	GJAF	
CC(C)[C@@]1(c2ccsc2N)N[C@H](C)Cc2ccc(F)c(Br)c21	587844409	NSICGROXCGHSCZ-QGHHPUGFSA-N	383.330	4.666	0	1	GJAF	
CC(C)(C)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962962984	IDELYAOHVRERSA-CRAIPNDOSA-N	379.834	4.604	0	1	GJAF	
Fc1ccc(F)c([C@@]2(c3ccccn3)c3c(F)cccc3C[C@@H]3CCCN32)c1	963092049	JUENDPDVQWRHCU-GAJHUEQPSA-N	380.413	4.811	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)[C@@H](C)N1CCCc2cc(C)ccc21	963579864	JQBVZKYLFJOUCV-ATLLOTDBSA-N	394.559	4.603	0	1	GJAF	
O=C(O)c1ccc(-n2cc(-c3cccc(NCC4CCCCC4)c3)nn2)cc1	1857558955	KWCKABPWTUBORA-UHFFFAOYSA-N	376.460	4.625	0	1	GJAF	
CCOc1ccc2cc([C@H]3CC(c4ccc(OC)cc4)=NN3)c(Cl)nc2c1	4031488	OCUIDSVJNSNSKF-HXUWFJFHSA-N	381.863	4.734	0	1	GJAF	
CC(C)CNC1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1	11785815	QJZHPWCIKGYODX-UHFFFAOYSA-N	385.939	4.807	0	1	GJAF	
COc1cc(C(=O)O[C@@H]2C/C=C(\C)CCCC(C)(C)[C@@H](O)/C=C/2C)ccc1O	12866765	VCQQSPUHIVJOLT-LFXGAXKTSA-N	388.504	4.780	0	1	GJAF	
Cc1ccc(C2=C(C(=O)O)[C@@H](c3ccc4c(c3)OCO4)Oc3ccccc32)cc1	13473353	PGMMUBBMIBNENY-HSZRJFAPSA-N	386.403	4.744	0	1	GJAF	
Cc1c(CC(=O)Nc2ccncc2)c2cc(F)ccc2n1Cc1ccc(F)cc1	13556626	OPLGHOFLQVVYBK-UHFFFAOYSA-N	391.421	4.852	0	1	GJAF	
O=C(c1cn(Cc2ccccc2)c2ccccc12)[C@@H]1CS[C@H](c2cccnc2)N1	13737489	QZIFLPRNTIAPQY-XUZZJYLKSA-N	399.519	4.671	0	1	GJAF	
C=C1C(=O)O[C@@H](CCCCCCCCCCCCCCC(=O)O)[C@H]1C(=O)O	14681302	PTTUQKOUOVOPCI-HKUYNNGSSA-N	382.497	4.715	0	1	GJAF	biogenic
COC(=O)Cc1c(C)n(C(=O)c2cccc3ccccc23)c2ccc(OC)cc12	26381808	PSUORRHKCQOQAN-UHFFFAOYSA-N	387.435	4.516	0	1	GJAF	
CN(C(=O)Cc1cccc(C(F)(F)F)c1)[C@H](CN1CCCC1)c1ccccc1	26574873	FJDBPGWRMHOMAZ-HXUWFJFHSA-N	390.449	4.543	0	1	GJAF	
CCC1=C(c2ccccc2)c2ccc(OC[C@H](O)CO)cc2Oc2ccccc21	33889737	ACPUAKGHNFCYOH-GOSISDBHSA-N	388.463	4.893	0	1	GJAF	
O=C1NC(=O)c2c1c(-c1cc(Cl)ccc1Cl)cc1[nH]c3ccc(O)cc3c21	36161269	RMIJMHWLOORNFC-UHFFFAOYSA-N	397.217	4.884	0	1	GJAF	
O=C1NC[C@@H](c2ccccc2)C12CCN([C@H]1CCCC[C@@H]1c1ccccc1)CC2	36222063	MMAYPVADBNWURJ-SGNDLWITSA-N	388.555	4.709	0	1	GJAF	
COc1ccc(OC(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@H]2N3C)cc1	36271726	UHKQIPANFISESU-VRXWPRPYSA-N	385.891	4.521	0	1	GJAF	
COC[C@H]1O[C@H](c2ccccc2)C=C[C@@H]1OCc1cccc(Br)c1	36381864	ILNCUXYASIJVNS-SLFFLAALSA-N	389.289	4.677	0	1	GJAF	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)/C=C\C(=O)O	38138802	FOVDKVLUIXQBIW-HJAZHEKBSA-N	383.532	4.577	0	1	GJAF	
COc1ccc(-c2c(-c3cc(Cl)c(OC)c(OC)c3)ncn2C)cc1F	64409154	MRYYDJDUPQHSQM-UHFFFAOYSA-N	376.815	4.572	0	1	GJAF	
COc1cc(OC)c2c(c1Cl)CC(=O)CCCC/C=C/C[C@H](C)OC2=O	70462967	AOEJIUXBZKJWKW-IYNGYCSASA-N	380.868	4.534	0	1	GJAF	
CC1=Nc2nc3ccccc3n2[C@H](c2ccco2)[C@@H]1C(=O)Nc1ccc(F)cc1	169724313	VRXAOUYMQGHMEO-WOJBJXKFSA-N	388.402	4.719	0	1	GJAF	
O=S(=O)(c1ccccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1)C1CC1	224768057	PGQWMCKWPYFHCB-UHFFFAOYSA-N	392.455	4.972	0	1	GJAF	
C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H]1C(C)(C)C(=O)CC[C@]1(C)O	238731284	JSAUTOOLCZCTFD-YGRFAQMLSA-N	398.499	4.655	0	1	GJAF	
CN1[C@H]2CC[C@H]1CC(O)([C@H]1c3ccccc3-c3ccc(Br)cc31)C2	253639227	QXKRLFHQZJJIMH-AVYPCKFXSA-N	384.317	4.549	0	1	GJAF	
Fc1cc(C(F)(F)F)c2[nH]c([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc2c1	587042399	TUEAQGXZPAZYNY-GJZGRUSLSA-N	381.398	4.667	0	1	GJAF	
O=S(=O)(c1ccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2c1)C(F)(F)F	587086809	GBWCNLRIJNQPCF-UHFFFAOYSA-N	399.781	4.658	0	1	GJAF	
CCCc1nc(-c2nc3nc(C(C)(C)C)ccc3[nH]2)nn1-c1ccccc1F	587154584	FDGBEEJPYWMDLW-UHFFFAOYSA-N	378.455	4.595	0	1	GJAF	
Fc1ccc(-n2nnc(-c3nc4cccc(Br)c4[nH]3)c2C2CC2)cc1	587169080	UPPQWWOIAOUQEF-UHFFFAOYSA-N	398.239	4.590	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc(-c3cc(Br)cnc3F)[nH]c2c1	587177957	IXBMBOOYGYXCLB-UHFFFAOYSA-N	396.219	4.758	0	1	GJAF	
Brc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1N1CCOCC1	587208335	QFQIXHROLIWWHU-UHFFFAOYSA-N	395.300	4.600	0	1	GJAF	
CC(C)CCOc1cc2nc(-c3cccc(CN)c3)[nH]c2cc1Br	587245648	BXXFOKCQMPLMII-UHFFFAOYSA-N	388.309	4.876	0	1	GJAF	
C[C@]1(c2ncc(Cl)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587375603	NBKLBUBAMHOVAP-LPHOPBHVSA-N	389.835	4.916	0	1	GJAF	
O=C1C[C@](Cc2ccncn2)(c2ccc(F)cc2)Oc2c1ccc1c2CCCC1	587501067	FKLDZWITYJHOAG-XMMPIXPASA-N	388.442	4.598	0	1	GJAF	
CC(C)N(C)c1ccccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587570898	JRFWJJODHUGRQB-XUZZJYLKSA-N	389.451	4.940	0	1	GJAF	
Cc1ccc2c(c1)cc([C@@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)n2C	587577123	MEUAMEDHNBYIIO-QPPBQGQZSA-N	385.419	4.895	0	1	GJAF	
Cc1nn(C2CCCC2)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587581152	KHRHLHRVPIHRQK-NZQKXSOJSA-N	390.439	4.715	0	1	GJAF	
Cc1c[nH]c2c1[C@@]1(CC(C)(C)C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589370	ODXJVVKJAGHERC-GBXCKJPGSA-N	389.451	4.858	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(Cc3ccc(Cl)cc3C2)N1	587703410	YHSXGOCZIUQFTO-MLCYQJTMSA-N	380.688	4.770	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3cc(F)ccc23)N1	587728171	FDKOTIDMOAKOOK-YYSFKGJASA-N	377.232	4.832	0	1	GJAF	
CC(C)[C@@]1([C@H]2CCCCC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21	587823369	PGISRPIDIYOLSJ-UHYGZKCKSA-N	382.317	4.733	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3ncsc3c2)N1	587860109	ZYDOEGWJFSDWSS-XLFHBGCDSA-N	377.282	4.822	0	1	GJAF	
COc1cccc([C@H](C)Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1	587929447	AWHSUXDLRPFPQV-SNVBAGLBSA-N	385.336	4.967	0	1	GJAF	
C(=C\c1ccccc1Oc1ccccc1)\c1nc2ccc(-n3cnnn3)cc2[nH]1	587949628	JFWZUAKUHJTWCX-RAXLEYEMSA-N	380.411	4.501	0	1	GJAF	
Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CCC2(CCCCC2)O1	653703978	WNLAJFLWNSAAJG-IBGZPJMESA-N	389.499	4.528	0	1	GJAF	
CC(C)(N)[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1	1772577693	RYHKIZUUEVTDMH-JCNLHEQBSA-N	383.927	4.758	0	1	GJAF	
O=C(Nc1ccn2cc(-c3ccc(F)c(F)c3)nc2c1)c1cccnc1Cl	1772619268	KNSWHSCKCPLGDD-UHFFFAOYSA-N	384.773	4.580	0	1	GJAF	
Cc1ccc(CCCOC(=O)N(c2ccccc2)[C@@H]2CN3CCC2CC3)cc1F	1857593780	QCKCTTSCZBLBGX-HSZRJFAPSA-N	396.506	4.804	0	1	GJAF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3CCC4=C(CNC4=O)[C@@]3(C)[C@@H](O)C[C@@H]12	2356798102	OWPJQTKOJMIZBS-UJJGKMETSA-N	385.592	4.843	0	1	GJAF	
CC(C)C[C@@H](CSc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O	15937573	YBPDCKUJQQHMQQ-QFIPXVFZSA-N	396.600	4.928	0	3	GJAF	
Cc1ccccc1C1CCC2(CC1)CCN(CC[C@@H](O)c1ccccc1)C2=O	205707485	CGMKQAVVOKDQGX-JKJRPBHFSA-N	377.528	4.995	0	3	GJAF	
CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OCC(=O)N(C(C)C)C(C)C	840845	QIOYXJGQOJSECC-UHFFFAOYSA-N	383.488	4.638	0	1	GJAF	
Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2F)c1	6717877	VFFZRWGJVRQABZ-UHFFFAOYSA-N	375.403	4.689	0	1	GJAF	
O=C(O)C1CCN([C@@H]2CC[C@]3(Cc4ccccc4Oc4ccccc43)C2)CC1	64446638	UFCXUUIZIMGORH-DVECYGJZSA-N	377.484	4.622	0	1	GJAF	
Cc1ccc(CNC(=O)[C@H]2CCCN2c2nc(-c3ccc(F)cc3)cs2)cc1	82195657	JPWFLTBMQKMSOA-HXUWFJFHSA-N	395.503	4.543	0	1	GJAF	
O=C(Nc1cccc2cccnc12)c1ccc(N2Cc3ccccc3C2=O)cc1	96909108	WLODUGKLVZJZCU-UHFFFAOYSA-N	379.419	4.648	0	1	GJAF	
C[C@H](CN1CC[C@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1	100919879	VCCBCXVFGHTDQN-DVKBMCPXSA-N	379.544	4.912	0	1	GJAF	
COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2cccc(F)c2)cc1	101038465	KKOXQJPACFVBPZ-CCFGVSKMSA-N	377.459	4.532	0	1	GJAF	
CC(C)(C)[C@@H](NC(=O)c1cc(OCC2CC2)c(C2CC2)cn1)c1nccs1	149217939	FMDILIZOUSLCFG-SFHVURJKSA-N	385.533	4.722	0	1	GJAF	
Cc1ccnc(Cc2c(O)nc(O)nc2[C@H]2CC[C@@H](c3ccccc3)CC2)c1	254133750	ZSZHVQVCDQTXLM-HDICACEKSA-N	375.472	4.623	0	1	GJAF	
COC(=O)c1cccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c1O	587099339	ZVJZTRMIVFKPKX-UHFFFAOYSA-N	395.414	4.914	0	1	GJAF	
O=C1O[C@@H](c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)Cc2ccccc21	587208614	CLKLZCVXBYUZOY-JOCHJYFZSA-N	377.399	4.900	0	1	GJAF	
C[C@@]1(c2nc3ccccc3o2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587347791	QBJVJBZHKBTYFE-NZQKXSOJSA-N	389.382	4.947	0	1	GJAF	
O=C(O)CC[C@@H]1CCCC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587354216	PWALXVDQVSQAMS-GNOCETLISA-N	398.430	4.684	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CCC=C(NNc4ccc(Cl)cc4)C1)[C@@H](C2)C3=O	587420897	JUSRVMNEULUDNQ-PGRDOPGGSA-N	396.874	4.519	0	1	GJAF	
O=C(O)CC[C@@]1(c2ccc(F)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587507731	SAFJBJXCKSSMAR-QFIPXVFZSA-N	386.394	4.569	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCc1cc(F)ccc12	587571586	QPUHPXKRJZQLNE-NFBKMPQASA-N	376.383	4.725	0	1	GJAF	
CCCOc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587594368	HAGUZLHPVVJXKY-REWPJTCUSA-N	376.408	4.884	0	1	GJAF	
CO[C@H](C)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587597642	VKUOAKUEDBFCNR-YFMCZXFPSA-N	390.435	4.977	0	1	GJAF	
CC[C@H](C)c1ccc2[nH]c(CCN3C(=O)c4ccccc4C3=O)c(C(C)=O)c2c1	587643866	YEGZCNSUHLQDDI-AWEZNQCLSA-N	388.467	4.723	0	1	GJAF	
CCCc1c(-c2ccc(Br)cc2)[nH]c2ccc(S(C)(=O)=O)cc12	587649677	WZNPRQWCKNQXQS-UHFFFAOYSA-N	392.318	4.953	0	1	GJAF	
CCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1F	587714266	DXTDDUVZMKZRDK-XTZNXHDOSA-N	382.248	4.750	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3cc(F)ccc3C2)N1	587731019	JKPYCUZHNNJUCM-WYRIXSBYSA-N	378.260	4.646	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3ccc(F)cc3C2)N1	587734887	SFMAMZSPICPPME-WLRWDXFRSA-N	378.260	4.646	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2coc(-c3ccccc3)n2)N1	587774962	ORKHNOGRBHVFQK-BBATYDOGSA-N	387.252	4.867	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(c2)CC(C)(C)O3)N1	587831132	GUYNLOLESHHGEG-NSPYISDASA-N	390.296	4.925	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CSCCc3ccccc32)N1	587858116	YDBHQEMXZZAAIH-CWTRNNRKSA-N	392.337	4.655	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(F)cc(F)c1	587860679	CQNRIJSBZJDRSX-UHFFFAOYSA-N	382.288	4.544	0	1	GJAF	
C=C1C=C(n2nc3cc2Oc2ccc(F)cc2-3)n2ncc(-c3ccccc3)c2N1	587875152	GPSGCFDCKOHPGK-UHFFFAOYSA-N	383.386	4.762	0	1	GJAF	
CCCCNS(=O)(=O)c1ccc2nc(/C=C(/C)C3CCCCC3)[nH]c2c1	587968783	UBZQXKKBLCMPED-SQFISAMPSA-N	375.538	4.625	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CSc2nc(C)cc(C)n2)(C2CC2)N1	962957988	ZSDZRQIODKUJAV-GAJHUEQPSA-N	392.572	4.897	0	1	GJAF	
C[C@@]1(c2cc3ccccc3s2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962973245	JSHZYPNXURLFNA-DJJJIMSYSA-N	393.842	4.695	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@@H]3c1cccc(OC(F)(F)F)c1F	963043952	AVUHWYSBXKGPGS-LJQANCHMSA-N	392.352	4.516	0	1	GJAF	
NC(=S)c1cc(-c2cn(CCC(F)F)c3cc(CO)ccc23)c2[nH]ccc2c1	1857592934	LSGIVADUMIXMME-UHFFFAOYSA-N	399.466	4.571	0	1	GJAF	
COc1cc(-c2ccc3ncc(-c4cccc(Cl)c4)n3n2)cc(OC)c1OC	1857593808	UCGFCPZIERDYGY-UHFFFAOYSA-N	395.846	4.743	0	1	GJAF	
COc1ccc(-c2csc(N(C[C@H]3CCCO3)C(=O)c3ccccc3)n2)cc1	929115	CYYJCFMSSVQPCR-LJQANCHMSA-N	394.496	4.645	0	3	GJAF	
N[C@@H](Cc1ccc(Cl)cc1)c1csc(NC(=O)NCC2CCCCC2)n1	61906570	CSGBYQBNONKQPO-INIZCTEOSA-N	392.956	4.741	0	3	GJAF	
COc1ccc(OCc2cc(=O)c3ccc4c(c3o2)C=CC(C)(C)O4)cc1OC	61948169	JSFBYEARTGFUJI-UHFFFAOYSA-N	394.423	4.573	0	3	GJAF	
COc1ccc(C(=O)c2c(C)n(C[C@@H]3CCCN(C)C3)c3ccccc23)cc1	3800823	PVJLVAPEVZVRTI-GOSISDBHSA-N	376.500	4.531	0	1	GJAF	
CC[C@H](C)N(C(=O)CSc1nnc2c3ccccc3n(CC)c2n1)[C@@H](C)CC	7096722	BKHPQRDQMYAOAX-GJZGRUSLSA-N	399.564	4.517	0	1	GJAF	biogenic
CCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)C2CCN(C)CC2)cc1	13803491	CMZVWNIIXRNALX-DEOSSOPVSA-N	394.559	4.651	0	1	GJAF	
CCCCC[C@@H](O)CCCCC[C@H](Cc1cc(O)cc(OC)c1)OC(C)=O	14772387	ZRBHQPSMRLKWPU-TZIWHRDSSA-N	380.525	4.767	0	1	GJAF	biogenic
Nc1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1	26503920	LRTYQQOFTFZQAQ-UHFFFAOYSA-N	396.560	4.745	0	1	GJAF	
CC(C)(C)NC(=O)C1=CC[C@@H]2[C@@H]3CCc4cc(C(=O)O)ccc4[C@@H]3CC[C@]12C	28017798	ZDRGLSBALZDWBH-LUCIHVKJSA-N	381.516	4.692	0	1	GJAF	
COC(=O)/C(=C/[C@@H](C[C@@H](C)[C@@H]1C=C[C@@](C)(O)CC1)OC(C)=O)CCC=C(C)C	34173387	ZVQOOCHCSLVPBM-JZGLINHWSA-N	392.536	4.507	0	1	GJAF	
CC(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1	45358194	GJWRCTSARJBEEU-GPXNEJASSA-N	379.500	4.807	0	1	GJAF	
O=C(c1ccccc1)N1CCC2(CCN(Cc3cccc(Cl)c3)CC2)CC1	64746348	RTOVDRRASKFSTF-UHFFFAOYSA-N	382.935	4.858	0	1	GJAF	
CCCCNC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccco1	82142057	HMTZPZDCVJNJQB-UHFFFAOYSA-N	398.894	4.575	0	1	GJAF	
c1ccc(CNc2ncnc3c2nc(C2CCCCC2)n3C[C@@H]2CCCO2)cc1	82178450	SDGUNOUOXMHYFU-IBGZPJMESA-N	391.519	4.665	0	1	GJAF	
Cc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cc1	103242966	ILTYXJRTRCXGMV-UHFFFAOYSA-N	388.490	4.623	0	1	GJAF	
OC[C@@H](O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1	114592955	SEEQNYSKARYQHN-LJQANCHMSA-N	375.346	4.585	0	1	GJAF	
CCCCOc1cccc(N2CCC(=O)N2CCCC(=O)c2ccc(F)cc2)c1	169344311	XSPMPVKPYUUNJS-UHFFFAOYSA-N	398.478	4.621	0	1	GJAF	
COc1ccc([C@@H]2O[C@H](c3cc(O)c(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC	205846952	TYFWPLAMFOEDQF-IRTBSJMASA-N	388.460	4.511	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2ccc(F)cc2)n1	299882358	PNTBSNRYKVILJN-OAGGEKHMSA-N	384.499	4.611	0	1	GJAF	
CC[C@@H](C)Nc1nc(Oc2ccc(OC)cc2)nc(N2CCCC[C@H]2CC)n1	299883330	RDTIMCWYVVPNMI-HZPDHXFCSA-N	385.512	4.652	0	1	GJAF	
O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2c(Cl)cnc(Cl)c2[nH]1	587109538	XRLSKZHAONWPOI-UHFFFAOYSA-N	376.121	4.649	0	1	GJAF	
CC(C)Oc1ccc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc2c1	587127602	ZBDCRBQPCSTCMG-UHFFFAOYSA-N	376.338	4.792	0	1	GJAF	
C[C@H](Oc1ccc(F)cc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587168962	OVKIQDMVQZMBGL-QMMMGPOBSA-N	375.272	4.891	0	1	GJAF	
COc1ccccc1C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587352147	NWLALFNLIUBXJR-LADGPHEKSA-N	392.426	4.900	0	1	GJAF	
C[C@@]1(c2ccc(C=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587359047	ZKIQICKDJPLPBY-GGAORHGYSA-N	376.383	4.618	0	1	GJAF	
COc1cc(OCc2ccccc2)ccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587398296	DVCDCHKPCFPXMZ-QHCPKHFHSA-N	389.451	4.871	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](/C=C/N(C)C)(c1ccc(C)c(C)c1)CC2=O	587469995	ROUPATNTFNVFKF-JHUUHBRDSA-N	379.500	4.898	0	1	GJAF	
O=C1C[C@H](c2cn(-c3ccc(F)c(Cl)c3)nn2)Oc2c1ccc1c2CCCC1	587503248	FZFYOPLEVAUPAS-HXUWFJFHSA-N	397.837	4.645	0	1	GJAF	
C[C@H]1C[C@@]2(CCN1Cc1ccccc1)CC(=O)c1ccc3c(c1O2)CCCC3	587517937	XLYCPPVUAMYGBH-BVZFJXPGSA-N	375.512	4.954	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ncc(C(F)(F)F)s1	587556338	ODTWKPVHVWTBAZ-XJKSGUPXSA-N	393.342	4.570	0	1	GJAF	
Cc1cnc2[nH]cc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2c1	587808604	ZYJQDGNOHTYMCH-JEOXALJRSA-N	388.284	4.571	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(F)c1	587864835	MHWWBEYYYBRYPP-UHFFFAOYSA-N	378.325	4.795	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ncnc(Cl)c1C(C)C	587867727	CSHFJERLOZPIBF-UHFFFAOYSA-N	397.788	4.529	0	1	GJAF	
Brc1ccc2c(c1)[C@](c1ccccn1)(c1cccs1)NC1(CC1)C2	961746024	CEVNWWOEIJBICH-FQEVSTJZSA-N	397.341	4.876	0	1	GJAF	
Fc1ccc2c(c1F)CC[C@]21c2cccc(F)c2CCN1[C@@H]1CCSC1	962697855	IGHQYMJENPVCRN-ASSNKEHSSA-N	375.459	4.657	0	1	GJAF	
Fc1ccc(-n2nnc3cnc4ccc(-c5c[nH]c6nccc-6c5)cc4c32)cc1	1857551678	QCCONJBMYRTPAH-UHFFFAOYSA-N	380.386	4.603	0	1	GJAF	
Cc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(C(C)(C)C)cc2)cc1C	61902814	PKUXCYAESSJNSD-RUZDIDTESA-N	392.543	4.773	0	3	GJAF	
COc1ccc2c(c1)CN1C(=N2)CS[C@@H]1c1cccc(Br)c1	1865070	BUBZFAHSDONJHM-QGZVFWFLSA-N	375.291	4.749	0	1	GJAF	
CCN(CC)CCC[C@@H](C)NCc1ccc(OC)c(OCc2ccccc2)c1	4239766	NIVVUGQUQZCPFQ-HXUWFJFHSA-N	384.564	4.874	0	1	GJAF	
Cc1ccc(CN2CCC(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1F	13860175	KIWCIUSCRQIWET-GOSISDBHSA-N	380.507	4.714	0	1	GJAF	
CCCCCc1ccc(S(=O)(=O)N(C)CCc2c[nH]c3ccccc23)cc1	14978331	ZWSBMFNHGYPHHE-UHFFFAOYSA-N	384.545	4.764	0	1	GJAF	
Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(Cc2ccsc2)C1	20560925	HAOJIJUVTGVMLH-SFHVURJKSA-N	396.585	4.913	0	1	GJAF	
CC(C)(CCCN1CCC[C@H](c2ccccc2)C1)S(=O)(=O)c1ccccc1	28571166	OSLJYKCMMISVMB-NRFANRHFSA-N	385.573	4.899	0	1	GJAF	
CCOC(=O)c1ccoc1-c1ccc2ncnc(NCc3ccc(C)o3)c2c1	64468929	JWCSBGKKCVPOPL-UHFFFAOYSA-N	377.400	4.580	0	1	GJAF	
CC(=O)N[C@H](C)CCc1ccc(Oc2ccc(OCc3ccccc3)nc2)cc1	66258438	AZMYOENOJLRPHJ-GOSISDBHSA-N	390.483	4.910	0	1	GJAF	
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O	85551925	KNVADAPHVNKTEP-USGZQOOKSA-N	390.564	4.686	0	1	GJAF	endogenous,in-man
c1ccc(-c2nnc(-c3ccccn3)nc2Nc2nc3ccccc3s2)cc1	95568752	UNYRFQAMYGRRMV-UHFFFAOYSA-N	382.452	4.954	0	1	GJAF	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cccs2)C2=C(O)CCCC2=N1	104004124	WDZHXPMTCTZRCM-FQEVSTJZSA-N	379.485	4.898	0	1	GJAF	
CCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1	115231367	UXZNDTHNNBJORX-UHFFFAOYSA-N	396.331	4.879	0	1	GJAF	
O=C(C[C@@H](C(=O)Nc1ccccc1)N1CCCCC1)c1cccc2c1CCCC2	169340241	KFPOYLXHIIQJHZ-QHCPKHFHSA-N	390.527	4.631	0	1	GJAF	
Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cncc(-c2cccc(C)c2C)c1	203323174	ZNTRBCVKSZXMLG-QFIPXVFZSA-N	388.467	4.620	0	1	GJAF	
Cc1onc(-c2nc3c(Cl)cncc3[nH]2)c1COc1ccc(Cl)cc1	587076318	PLCTXAUIYGIPRP-UHFFFAOYSA-N	375.215	4.807	0	1	GJAF	
CC(C)Oc1ccc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c2c1	587076962	PXOSMCKQROZHGZ-UHFFFAOYSA-N	382.851	4.839	0	1	GJAF	
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cc(Cl)nc(Cl)c2[nH]1	587079524	IQBWPURKLASQEE-SNVBAGLBSA-N	380.666	4.642	0	1	GJAF	
O=C(O)c1ccc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1	587148968	FHAIVOZEJZILGU-LJQANCHMSA-N	380.350	4.708	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1	587167744	RDIANKMOAICANA-ZDUSSCGKSA-N	394.237	4.773	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1	587168514	YSBNSGKRIYXEDY-LBPRGKRZSA-N	394.237	4.773	0	1	GJAF	
COc1ccc(-c2nc3ccc(SC)cc3[nH]2)c(I)c1	587180638	VMCWVXMRMKHBSW-UHFFFAOYSA-N	396.253	4.565	0	1	GJAF	
Fc1cc(F)c2[nH]c(-c3cc(Cl)cc(I)c3)nc2c1	587182021	BMWQNABUGSPIEP-UHFFFAOYSA-N	390.558	4.766	0	1	GJAF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1c(Cl)cc(Cl)cc12	587503268	YFUBOTAIVCUFIM-FQEVSTJZSA-N	388.250	4.685	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CCC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587514360	WRUQFSSAPDWTDB-QMHKHESXSA-N	385.504	4.737	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCNc1cc(Cl)ccc12	587551699	IQAVKJGTIMCXMN-SIKLNZKXSA-N	393.826	4.718	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(Cl)cc1Cl	587552187	OFQFRMKUXJBEQH-QFBILLFUSA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(F)c2cccnc12	587569820	MFIWTXWFFBFWPV-XXBNENTESA-N	387.366	4.782	0	1	GJAF	
CCC[C@@]1(c2cn(CC)nc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587582100	NXFIETIANIYWQL-OFNKIYASSA-N	392.455	4.574	0	1	GJAF	
COc1ccc(CC[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1	587601606	UDWUSPJKPYGUFS-IFMALSPDSA-N	390.435	4.672	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)ccnc2Cl)N1	587703845	HNLWYLPOMNDRLP-WJWGPLDTSA-N	390.083	4.914	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)cc3c2OCCC3)N1	587737401	ZQCMUPIWOGAOMY-XTZNXHDOSA-N	394.259	4.676	0	1	GJAF	
CC(C)C[C@H](CN(C)C)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587738846	DCJZLIHQEMJAQD-ZBQZNYHESA-N	385.365	4.562	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C2CC2)(C(C)(C)C)N1	587814419	HQUKNWNUBAPNLI-WYRIXSBYSA-N	382.317	4.733	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCCCCC(=O)O)N1	587824905	BBVSOWNSBJHMFP-SGTLLEGYSA-N	386.305	4.763	0	1	GJAF	
Cc1cc(C(=O)O)cc(C)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587828067	RFWZFOXIJYXQBD-VOJFVSQTSA-N	392.268	4.527	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2CCOc3ccccc32)N1	587832241	BAZDOHZECOJWQV-WQBCIRTESA-N	376.269	4.730	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(C(=O)OC)cc1	587865745	HLYYAHKVUBRIBG-UHFFFAOYSA-N	390.361	4.743	0	1	GJAF	
CCc1c(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)csc1C	587869948	VRUQRQXZLNFGJC-UHFFFAOYSA-N	395.406	4.593	0	1	GJAF	
COc1ccc(/C=C/Cc2nc3cccc(OC(F)(F)F)c3[nH]2)c(OC)c1	587929650	OKLXOAXBXVWLTH-HWKANZROSA-N	378.350	4.735	0	1	GJAF	
Cc1c([C@]2(C)c3c(F)cccc3C[C@H]3CCCN32)cnn1-c1ccc(Cl)cn1	963102905	GJZHCFSMBONRFH-VGOFRKELSA-N	396.897	4.652	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H]([C@H](C)CC(C)C)N(C(=O)c1ccccc1N)CC2	963153745	BZKPMAWYZAZCFM-WAIKUNEKSA-N	396.531	4.708	0	1	GJAF	
COC(=O)C[C@]1(C)CC[C@]2(O1)C(COC(C)=O)=CC[C@H]1C(C)(C)CCC[C@@]12C	2356649714	WQJABVVGZPWTBS-QGQQZZQASA-N	392.536	4.583	0	1	GJAF	
Cc1nc(N2CCCCC2)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)sc2n1	2924059	RURQHQPFGXMHAY-UHFFFAOYSA-N	398.507	4.998	0	1	GJAF	
O=C(c1ccc(F)cc1)N1Cc2c(-c3ccc(F)cc3)ncn2-c2ccccc21	13758922	HYPPQBVYMTXPJS-UHFFFAOYSA-N	387.389	4.978	0	1	GJAF	
COc1cc(O)cc(C[C@@H](CCCCCCCCCCCO)OC(C)=O)c1	14772423	DERQASKITCRCGR-OAQYLSRUSA-N	380.525	4.768	0	1	GJAF	biogenic
CC1=C[C@@H]2Oc3c(C=O)c(O)c(C(=O)CC(C)C)c(O)c3C[C@@]2(C(C)C)CC1	15209987	QNRDYJXKJDDFMZ-FDDCHVKYSA-N	386.488	4.825	0	1	GJAF	biogenic
CC[C@@H]1CCCCN1C(=O)/C=C/c1c(-c2ccccc2)nc2sc(C)nn12	26167223	MAHZBQKDIVMHII-GZKZCVOOSA-N	380.517	4.571	0	1	GJAF	
CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)OC3CCCCC3)CN[C@H]1C2	27517949	JOAFLWMFDVLWNS-HBGVWJBISA-N	380.532	4.716	0	1	GJAF	
COc1cccc(S(=O)(=O)c2ccc(C)nc2Nc2c(C)cc(C)cc2C)c1	28568999	LCYLDOJAFVGJFY-UHFFFAOYSA-N	396.512	4.900	0	1	GJAF	
O[C@@H](COc1cccc2ccccc12)CN1CCC(Sc2ccccc2)CC1	29203208	ZAMXAPPCCIXSPZ-HXUWFJFHSA-N	393.552	4.836	0	1	GJAF	
CN(C)c1nc(C(F)(F)F)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1	29468924	GXWKFUJPHFEFNR-UHFFFAOYSA-N	397.404	4.626	0	1	GJAF	
C[C@@]1(O)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2[C@@H](F)[C@@H]1F	36184816	OHNXDEFNJJWNIY-JIMOISOXSA-N	387.135	4.768	0	1	GJAF	
O=C1NC(=O)c2c1c(-c1ccc(C(F)(F)F)cc1)cc1[nH]c3ccc(O)cc3c21	36472580	RQZGMIPFEAGGAB-UHFFFAOYSA-N	396.324	4.596	0	1	GJAF	
COc1cc(OC)cc([C@H]2CC(c3ccc(Cl)c(Cl)c3)=NN2C(C)=O)c1	53313788	AUUDLJVRYOAHGV-LJQANCHMSA-N	393.270	4.708	0	1	GJAF	
CCN(C)c1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2cccc(C)c2)n1	82147611	GTWQVTNFMMRXGC-UHFFFAOYSA-N	382.552	4.662	0	1	GJAF	
CCOc1ccc([C@@H]2C3=C(O)CCCC3=Nc3nc(SC)nc(O)c32)cc1	100704544	LNTRTNVQGLNNGH-OAHLLOKOSA-N	383.473	4.517	0	1	GJAF	
COc1cc(/C=C/c2ccc(OC(=O)c3ccccc3O)cc2)cc(OC)c1	147985738	NCPYJCJLNZPCIT-BQYQJAHWSA-N	376.408	4.799	0	1	GJAF	
CCc1ccc(-c2nc3c(Br)ccnc3[nH]2)cc1Br	586978286	ZMIXXKZBLZXUBP-UHFFFAOYSA-N	381.071	4.712	0	1	GJAF	
N=c1nc(O)c2nc(-c3cc(-c4cccc5ccccc45)ccc3Cl)[nH]c2[nH]1	587049490	ANYJQOBRUQGEQY-UHFFFAOYSA-N	387.830	4.612	0	1	GJAF	
CCOC(=O)[C@@H]1Cc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)C[C@@H]1C	587098469	SMZUVBWPODJNCG-KBXCAEBGSA-N	385.463	4.669	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3ccc(N4CCNC4=O)cc3)nc3cccc1c23	587105750	HGGGHRJLNHQLHJ-UHFFFAOYSA-N	391.430	4.643	0	1	GJAF	
C[C@H](c1nc2cncc(Cl)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128851	DRRFYFAGIDJFED-SCSAIBSYSA-N	382.148	4.946	0	1	GJAF	
Clc1cccc2nc(/C=C\c3cccc(I)c3)[nH]c12	587183473	CRNKNOUKNBAVQD-FPLPWBNLSA-N	380.616	4.991	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(Cl)nc(Cl)c2[nH]1)C(C)(C)C	587205822	UMYGKIULJKRCLY-JTQLQIEISA-N	387.311	4.747	0	1	GJAF	
C[C@@]1(c2nc3ccccc3[nH]2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348759	SGLVKLZWIBDBCA-NFBKMPQASA-N	388.398	4.682	0	1	GJAF	
CC[C@]1(c2ccccc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21	587805918	ICBWZNSLAFOKRE-HXPMCKFVSA-N	378.285	4.785	0	1	GJAF	
COc1cc(NC(=O)n2nc3cc2Oc2ccc(F)cc2-3)c(OC)cc1Cl	587872933	SVXZWQKCTLQTTI-UHFFFAOYSA-N	389.770	4.546	0	1	GJAF	
Oc1cc(C2CCCCC2)c(O)n1CC1CCN(Cc2ccc(F)cc2)CC1	587946965	OQPXOXHTIKOKQD-UHFFFAOYSA-N	386.511	4.998	0	1	GJAF	
Sc1nc(S)c2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c2n1	587949845	LJMFMGBMSOBDBG-KHPPLWFESA-N	378.482	4.893	0	1	GJAF	
CCCC[C@]1(Cc2ccccc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962970203	QZVOBGTYUKLXRU-LAUBAEHRSA-N	393.861	4.845	0	1	GJAF	
Cc1cc(Cl)c(C)c([C@@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1Cl	963032019	PHPLLNDIIFDWBW-ZSEKCTLFSA-N	389.326	4.927	0	1	GJAF	
COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4n[nH]cc4c3)cc1)CC2	1857571523	SCTMZZSQEUTJKO-UHFFFAOYSA-N	399.494	4.805	0	1	GJAF	
COC(=O)C1=C[C@H](OC(C)=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCc1ccoc1	2356630695	AHATTYLVLSMFAQ-RIOSHYNJSA-N	388.504	4.706	0	1	GJAF	
CC[C@H](CO)Oc1cc(NCc2cc(C)cc(C)c2)c2ncn(C(C)C)c2c1	61948983	HTPGJZWIMNLUFA-LJQANCHMSA-N	381.520	4.996	0	3	GJAF	
O=C(Cc1ccc(F)cc1)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1	61959087	PCQNPYHBHVZGBL-UKILVPOCSA-N	389.470	4.757	0	3	GJAF	
O=C(NCc1ccccc1F)c1c(-c2ccc(F)cc2)noc1-c1ccoc1	773785	XUAQWBWTZGXJOA-UHFFFAOYSA-N	380.350	4.810	0	1	GJAF	
Cc1ccccc1CNC(=O)c1oc2ccc3c(c2c1C)[C@@H](O)CC(C)(C)O3	6940666	SWDNUSJGLLSMPB-INIZCTEOSA-N	379.456	4.574	0	1	GJAF	
CC(C)n1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)OC3CCCCC3)CN[C@@H]1C2	27517952	JOAFLWMFDVLWNS-TYCQWZJGSA-N	380.532	4.716	0	1	GJAF	
CSc1sc(C(=N)N)cc1-c1csc(NCCCc2ccccc2)n1	28001131	WWYYVQSACHTSIU-UHFFFAOYSA-N	388.587	4.922	0	1	GJAF	
O=C1Nc2ccccc2[C@@H](c2ccccc2)N1C1CCN(Cc2cccnc2)CC1	28568182	PTJGTHJKPITHGE-XMMPIXPASA-N	398.510	4.683	0	1	GJAF	
CCN(CCCCOC(=O)c1ccccc1)[C@@H]1CCc2cc(OC)ccc2C1	28766494	LSUQSURQVMRFDU-JOCHJYFZSA-N	381.516	4.512	0	1	GJAF	
CCCCC1=C(I)c2ccccc2[P@](=O)(OCC)O1	39365720	WAZGSEUEDHDIFQ-IBGZPJMESA-N	392.173	4.866	0	1	GJAF	
CCCCNC(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1ccccc1	82132731	JQEMIAOJHOIXDU-UHFFFAOYSA-N	388.515	4.637	0	1	GJAF	
Cc1ncsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1	116815280	NYDXXCFKGFJZIR-UHFFFAOYSA-N	392.406	4.786	0	1	GJAF	
O=C(Nc1c(F)cccc1F)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1	169721980	BDNYGBVLDKGFTC-BETUJISGSA-N	394.377	4.560	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2ccc(Br)c(C)c2[nH]1	586917915	VAQFAUULSPLCHI-XOBRGWDASA-N	399.288	4.850	0	1	GJAF	
CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2cc3cn[nH]c3cc2[nH]1	587034817	MADXWHMDNFJUMG-AWEZNQCLSA-N	389.484	4.925	0	1	GJAF	
NC(=O)c1cccc2nc(CCN3c4ccccc4Sc4ccccc43)[nH]c12	587039167	ATHRORWPGTULFW-UHFFFAOYSA-N	386.480	4.507	0	1	GJAF	
FC(F)(F)c1ccc(-c2nc3c(S)nc(S)nc3[nH]2)c(C(F)(F)F)c1	587095380	WEFVIEQLEMXMSG-UHFFFAOYSA-N	396.341	4.635	0	1	GJAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cnc3ccccc3c2[nH]1	587111381	BHOASWLHLDOPMF-FQEVSTJZSA-N	398.388	4.530	0	1	GJAF	
OC1(c2nc3cc(Cl)cc(Br)c3[nH]2)CCC(C(F)(F)F)CC1	587126516	KXXWRAMYIJPGLQ-UHFFFAOYSA-N	397.622	4.919	0	1	GJAF	
Cn1nc(-c2nc3ccccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21	587130068	DOFWWPMUOYBKCQ-UHFFFAOYSA-N	391.381	4.780	0	1	GJAF	
COc1ccc(Cl)c(-c2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2F)c1	587143404	QUIUTKBNRWINHP-UHFFFAOYSA-N	395.821	4.797	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c2c1	587145853	SNWVOIBTWYPVIO-UHFFFAOYSA-N	394.471	4.753	0	1	GJAF	
NC(=O)Nc1ccc(-c2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)cc1	587243035	BNXKDSPCHHVLCU-UHFFFAOYSA-N	399.170	4.502	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnn(-c3ccc(F)cc3)c1C)CC2=O	587471288	KSESAGUYNRQYOS-OAQYLSRUSA-N	380.419	4.684	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(Cc2ccccc2)CC[C@H]1C	587474309	GFCRXUNGOOHOFS-OSPHWJPCSA-N	379.500	4.591	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc3cccc(C(C)=O)c3n1)CC2=O	587490204	PGVPNRBPDVKSIC-DEOSSOPVSA-N	389.451	4.976	0	1	GJAF	
C[C@@]1(c2c(F)cccc2-n2cccn2)CC(=O)c2ccc3c(c2O1)CCCC3	587502485	DWSQGDBIPAIHBF-QHCPKHFHSA-N	376.431	4.771	0	1	GJAF	
COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1	587599954	JHSMYNYIONASNQ-REWPJTCUSA-N	376.408	4.586	0	1	GJAF	
COc1ccc(CC[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587600050	KKCKRDIVYJMJAS-URXFXBBRSA-N	390.435	4.754	0	1	GJAF	
CCC1(CC)[C@H](OC)[C@H](C)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587812974	SSGLMLUSFZNBRC-OFAPRRGQSA-N	384.333	4.789	0	1	GJAF	
CC[C@]1(c2ccc3c(c2)CCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21	587837065	ZEAWMHHHIGKISN-FKIZINRSSA-N	390.296	4.711	0	1	GJAF	
CSc1ccc(C(=O)[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587845982	PENGPDMCOQKKRZ-QGHHPUGFSA-N	394.309	4.768	0	1	GJAF	
Fc1cccc2c1[C@@H](c1c[nH]c3cc(Br)ncc13)N1CCC[C@@H]1C2	963108280	OQWQRUSRURBGRL-CWTRNNRKSA-N	386.268	4.574	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(C(=O)OC)c1c[nH]c2ccc(Cl)cc12	963222599	BNRNTHMVJUGIQA-IQMFZBJNSA-N	396.918	4.895	0	1	GJAF	
CNC(=O)c1cc(Oc2ccc3c(C)c(C(=O)OCC(C)C)sc3c2)ccn1	1772576498	CJVVQFJRHJZCGC-UHFFFAOYSA-N	398.484	4.569	0	1	GJAF	
CCCCc1cc2c(=O)c(C(C)=O)c[nH]c2cc1OCCOc1ccccc1	1857581713	GNMWYOBWSIQRRE-UHFFFAOYSA-N	379.456	4.531	0	1	GJAF	
FC(F)(F)c1cc(Oc2nccn3ccnc23)ccc1-c1cccc2nccn12	1857597887	NHJDTTMQXSWJTJ-UHFFFAOYSA-N	395.344	4.855	0	1	GJAF	
CCOc1ccc(C(=C2C(=O)Nc3ccccc32)c2nc3ccccc3[nH]2)cc1	1857624493	BXADOGJZVJFOMU-UHFFFAOYSA-N	381.435	4.873	0	1	GJAF	
CCCCC[C@@H](O)C[C@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O	2356519063	MMXYMRDNQQZEMH-CTNGQTDRSA-N	392.536	4.909	0	1	GJAF	
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(F)cc1	1648927	QYFRVWLAQZKGPG-UHFFFAOYSA-N	379.313	4.708	0	1	GJAF	
O=C(CSc1c2c(nc3ccc(Cl)cc13)CCCC2)Nc1nccs1	2456138	QBAVRRRDCLDIRW-UHFFFAOYSA-N	389.933	4.954	0	1	GJAF	
c1cc(N2CCOCC2)ccc1Nc1ncc2ccn(C3CCCCC3)c2n1	14954845	XQVYLFQJGUZFRC-UHFFFAOYSA-N	377.492	4.517	0	1	GJAF	
Cc1cc(C)cc(-c2c(OC3CCN(C)CC3)c3ccc(Cl)cc3[nH]c2=O)c1	26575913	SRZYDGPLDQCSOI-UHFFFAOYSA-N	396.918	4.938	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C/C=C\C[C@@H](C)CC(=O)O	29464846	COKGDDLJFBJGKR-GRRNEKLTSA-N	398.543	4.948	0	1	GJAF	
C[C@H]1CC[C@@]23C1=C[C@@]1(C)CC[C@](C)(C[C@H](O)C(=O)C(C)(C)O)[C@H]1[C@@H]2CC[C@@H]3C	34560190	OWRYVHDLTBKQPH-BDARXFGFSA-N	388.592	4.902	0	1	GJAF	
CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12	40430374	AZWVFRRQZYIRBQ-UHFFFAOYSA-N	384.426	4.944	0	1	GJAF	
Nc1nc(N)c2c(Cl)c(N(Cc3ccccc3)Cc3ccccc3)ccc2n1	45323851	XWRSIHZLLDQTBI-UHFFFAOYSA-N	389.890	4.654	0	1	GJAF	
CC(=O)Nc1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)cc1	71296938	RTSUBSMHFCWFJT-UHFFFAOYSA-N	380.879	4.564	0	1	GJAF	
CC(C)(C)CC(C)(C)n1nnnc1CNCC(c1ccccc1)c1ccccc1	73162228	IVUMMNKJYQDYGC-UHFFFAOYSA-N	391.563	4.766	0	1	GJAF	
CCC(CC)c1nc2c(NCc3ccc(F)cc3)ncnc2n1C[C@H]1CCCO1	82186007	FWBRDOMQOUTALJ-GOSISDBHSA-N	397.498	4.660	0	1	GJAF	
CCCCCNc1ncnc2c1nc(CC(C)(C)C)n2CCc1ccccn1	82186946	WPXVWOUMEGHTRA-UHFFFAOYSA-N	380.540	4.655	0	1	GJAF	
CCN(CC)CCOc1ccc(Nc2nc(C)cc(Nc3ccccc3)n2)cc1	95572750	HHGYFKJDAACYBL-UHFFFAOYSA-N	391.519	4.993	0	1	GJAF	
FC(F)Oc1ccc(-c2nnc3cncc(CCCc4ccccc4)n23)cc1	103303059	FVXHZUZPPRAVJU-UHFFFAOYSA-N	380.398	4.568	0	1	GJAF	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(C)c2)C2=C(O)CCCC2=N1	104080673	CUTRQLNVXVEVAG-UWJYYQICSA-N	381.472	4.525	0	1	GJAF	
COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OCC1CCCCC1	169340915	MNGAALMHMZXZCB-UHFFFAOYSA-N	386.492	4.696	0	1	GJAF	
CCc1cn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2c(OC)n1	205132276	TUXHICXXXYWUPK-UHFFFAOYSA-N	398.510	4.972	0	1	GJAF	
O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(F)c1	261188883	YJFPAUAGAVSTNX-UHFFFAOYSA-N	384.407	4.587	0	1	GJAF	
OCc1ccccc1-c1cccc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1	586894775	CWDCPYNWWFTUDW-UHFFFAOYSA-N	384.414	4.714	0	1	GJAF	
O=[S@](Cc1nc2ccnc(Cl)c2[nH]1)C(c1ccccc1)c1ccccc1	586958544	GFLSWHGCKLQYFT-AREMUKBSSA-N	381.888	4.650	0	1	GJAF	
CCCOc1cc2nc([C@H](C)Sc3ncccn3)[nH]c2cc1Br	586962960	VQVDHUBXEOOCAK-JTQLQIEISA-N	393.310	4.758	0	1	GJAF	
Clc1ccnc2[nH]c([C@@H](c3ccc(Br)cc3)N3CCCC3)nc12	586986111	WDYSCIYWMVNZMD-OAHLLOKOSA-N	391.700	4.559	0	1	GJAF	
COc1ccc(OC)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586990135	AGRKPBKDWYRJBU-UHFFFAOYSA-N	383.403	4.836	0	1	GJAF	
Cc1cc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2cc1Br	587042947	WIVQRHNWMXJLHI-IAGOWNOFSA-N	388.334	4.580	0	1	GJAF	
CCS(=O)(=O)c1ccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc2c1	587077505	ZQKKQYCREVLASI-UHFFFAOYSA-N	397.887	4.739	0	1	GJAF	
Clc1nccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc12	587081643	SENMWOGGEKLWRE-UHFFFAOYSA-N	381.226	4.641	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)C[C@@H]1CC3(C[C@H]41)OCCO3)-c1ccccc1C2=O	587101883	IZGSMCMQLICPAX-KDOFPFPSSA-N	383.447	4.547	0	1	GJAF	
O=C(O)c1ncc(Cl)cc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587104855	XPRUBPIJDXQDEC-UHFFFAOYSA-N	386.794	4.860	0	1	GJAF	
Cc1c(Br)cnc2[nH]c(-c3[nH]c4ccc(F)cc4c3Cl)nc12	587175083	WCGLXYUYVHYEOI-UHFFFAOYSA-N	379.620	4.970	0	1	GJAF	
C[C@@H](c1ccc(N(C)C)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1	587195391	JRNSLYQCVBFHDM-VIFPVBQESA-N	379.689	4.592	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H](N1CCSCC1)CCC3	587208696	XQJJFOBOYZRREG-FQEVSTJZSA-N	386.520	4.872	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CC)(CP(=O)(OCC)OCC)CC2=O	587482744	DOLLHERFZXWFDP-LJQANCHMSA-N	384.409	4.725	0	1	GJAF	
COc1cc(C)c(C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587526426	STHQFZYSNLODJV-DEOSSOPVSA-N	380.484	4.858	0	1	GJAF	
CCC[C@H](C)CN1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587583543	SSNBWKJDMMHOHX-LAUBAEHRSA-N	395.499	4.625	0	1	GJAF	
CC(C)Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587599006	ZNLIZTWCAYTAGD-REWPJTCUSA-N	376.408	4.882	0	1	GJAF	
Cc1cc(C)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1CO	587606729	FSRJYCPSIXMMSA-QPPBQGQZSA-N	390.435	4.513	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(O)c2ccccc12	587609227	NRZNAAWLOMBSFB-URXFXBBRSA-N	384.387	4.954	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1C(=S)Nc1c(Cl)cccc1Cl	587653696	DNSRGYFJXWFIEZ-UHFFFAOYSA-N	384.675	4.602	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOc3ccc(Cl)cc32)N1	587695196	INQHKSQJEXFEKM-XTZNXHDOSA-N	396.687	4.802	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccnc(C(F)F)c2)N1	587722020	XOMGHZUBQPFJTI-XLFHBGCDSA-N	385.227	4.719	0	1	GJAF	
COc1ccc2c(c1)CCC[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587806342	IAEVLUFIJIQHDN-ODXCJYRJSA-N	390.296	4.711	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)CC3(CCCC3)C2)N1	587817302	JRRIDZFJONQFHA-BUXKBTBVSA-N	380.301	4.631	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1c(F)cc(F)cc1Cl	587868000	GYSCJJSFKNWWAL-UHFFFAOYSA-N	389.711	4.893	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(OC)c(SC)cc2OC)N1	962944213	HGAPIMVEKOWXRM-XMHCIUCPSA-N	382.529	4.921	0	1	GJAF	
CCC[C@]1(c2cc3ccccc3oc2=O)c2c(F)cccc2C[C@@H]2CCCN21	963108851	PLEGFEVSXUEIFV-UUOWRZLLSA-N	377.459	4.996	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@H]1c1cc(Br)c(O)c(OC)c1	963232172	CXRJPNNKKMGDOX-BFUOFWGJSA-N	390.321	4.909	0	1	GJAF	
CCOC(=O)[C@H](C)N[P@](=O)(COC)Oc1c(C(C)C)cccc1C(C)C	1772570590	VBZDDQROOJHQGF-HAWMADMCSA-N	385.441	4.650	0	1	GJAF	
O=C(NCCc1nc(-c2cccc(F)c2)cs1)N1CCCc2ccccc21	1772617493	ZKZGKVXSANFTKP-UHFFFAOYSA-N	381.476	4.654	0	1	GJAF	
COC(=O)c1cccc(-c2cc(-c3ccc(C(N)=O)cc3)cc(-c3ccco3)n2)c1	1857539977	VDCVUXNZVWFSQP-UHFFFAOYSA-N	398.418	4.561	0	1	GJAF	
COC(=O)Cc1ccc(Oc2nc3ccccc3nc2-c2cccs2)cc1	1659563	UMXXSPIGLAJMPO-UHFFFAOYSA-N	376.437	4.866	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4ccccc4c3)C[C@H]1C=N2	3989589	CULCGWNVTPBXGT-IBGZPJMESA-N	384.435	4.829	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCCOC	4214591	IKIUCRRZYFSARG-RBUKOAKNSA-N	398.906	4.646	0	1	GJAF	
COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4[C@H](C)[C@H]4[C@@H](C2)N(C)CC[C@]314	13586852	CQDVKAKVXRIKJR-VRHYFIDDSA-N	386.495	4.542	0	1	GJAF	
N=c1sc(-c2ccccn2)nn1-c1c(Cl)cc(Cl)cc1C(F)(F)F	29410687	NJPAKFYOYBKODP-UHFFFAOYSA-N	391.205	4.801	0	1	GJAF	
CCN(C)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccccc1	82133821	JGZBHHAVMWGCMJ-UHFFFAOYSA-N	380.879	4.501	0	1	GJAF	
C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(CO)cc4)n[nH]c2-3)CC1	101111546	BAVWENZTPIFPCC-NBEIKUQISA-N	387.527	4.809	0	1	GJAF	
Cc1ccc(Cn2nc3c4ccccc4n(Cc4ccccc4)cc-3c2=O)cc1	299820845	HGSUQVLNIBOQHD-UHFFFAOYSA-N	379.463	4.708	0	1	GJAF	
O=C(Nc1ccc2oc(C3CCCCC3)c(CO)c(=O)c2c1)C1CCCCC1	299860823	HFXPBQSTAWQKDH-UHFFFAOYSA-N	383.488	4.852	0	1	GJAF	
Cn1cc2ccc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)cc2n1	586987967	JEBIZZSUKIOXPE-UHFFFAOYSA-N	377.403	4.706	0	1	GJAF	
Cc1nc2[nH]c(Cc3nc(-c4ccsc4)oc3C)nc2cc1Br	587027662	ZKRDVDHRTAQELX-UHFFFAOYSA-N	389.278	4.645	0	1	GJAF	
Cc1c(Br)cc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c1C	587036736	LGPAPOQBIUDLHK-AWEZNQCLSA-N	377.307	4.860	0	1	GJAF	
Cc1onc(-c2nc3c(Cl)ncc(F)c3[nH]2)c1COc1ccc(Cl)cc1	587076897	ZGXQRVWHUKRQGB-UHFFFAOYSA-N	393.205	4.946	0	1	GJAF	
COC(=O)c1cccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1O	587107303	QKBAUCIUEIAICV-UHFFFAOYSA-N	381.387	4.605	0	1	GJAF	
Cc1cc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c2cc1F	587112789	CWIBTQAFGCEUPW-UHFFFAOYSA-N	397.397	4.901	0	1	GJAF	
COc1cc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2cc1OC	587148699	DNCSZKMICYVJAE-OAQYLSRUSA-N	377.419	4.921	0	1	GJAF	
CN(C)C1=C[C@]2(CC(C)(C)C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587339546	SBXXKBGRQKHJDX-XUZZJYLKSA-N	395.474	4.895	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccccn1)(c1ccc(Cl)cc1F)O2	587387043	ZDHPCBXBGROWSF-JOCHJYFZSA-N	396.849	4.868	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(C)nc(-c3ccccc3)nc1S)O2	587408371	BCLMEQWMOANYGV-QFIPXVFZSA-N	391.496	4.512	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](/C=C/N(C)C)(c1ccc(OCC)cc1)CC2=O	587468682	JLHDVDPNZMKAOR-DKUDOZJNSA-N	395.499	4.679	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCC3(CC1)C(=O)Nc1ccccc13)CC2=O	587479853	DAOUUOZPTQORCN-UHFFFAOYSA-N	391.467	4.513	0	1	GJAF	
C[C@]1(c2ncc(Br)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587502951	JDJGMWRPWNLWSO-LJQANCHMSA-N	390.252	4.743	0	1	GJAF	
C[C@@H](NC(=O)OC(C)(C)C)[C@@]1(C2CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587509472	HKYZBLGUBIHUKP-OYLFLEFRSA-N	399.531	4.983	0	1	GJAF	
Cc1cc(-n2cccn2)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587578832	BGTBFTMQAIRSNX-XUZZJYLKSA-N	398.418	4.589	0	1	GJAF	
Cc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(F)c1F	587720076	MLJPDYLDVAYRMO-MGNBDDOMSA-N	384.239	4.973	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(F)cc2N(C)C)N1	587726939	MQPRUXZQQVWATJ-WYRIXSBYSA-N	395.291	4.591	0	1	GJAF	
C[C@@H](c1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1)N(C)C	587741863	PKDFHFAHYSRRCJ-MTJIALIYSA-N	391.328	4.834	0	1	GJAF	
CC(=O)C[C@]1(c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587809726	AYFFJQPWTPBUJW-RNODOKPDSA-N	390.296	4.654	0	1	GJAF	
CSc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587845599	NSOBEJSDEXZGPG-XYZCENFISA-N	382.298	4.639	0	1	GJAF	
CCN(CC)c1ncc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)s1	587852519	GUULJKXJGWMVIK-MGPLVRAMSA-N	398.345	4.515	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(c2)NCCS3)N1	587857723	UHWJYPONLWENCP-XTZNXHDOSA-N	393.325	4.729	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@](CCc3ccccc3)(c3ccccc3)c3cccc1c32	963036670	UPOXXUYCZLCHTQ-RXFWQSSRSA-N	382.507	4.616	0	1	GJAF	
CC(=O)N[C@@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC=C(n5ccnc5)[C@@]4(C)CC[C@@H]32)C1	1772592787	SLVIKNWOECVWHL-MQNDFZGFSA-N	377.532	4.722	0	1	GJAF	
Cc1ccc(-c2nnn3c2[C@H]2c4ccccc4CCN2Cc2ccccc2-3)cc1	1857553701	GTBXLQHNABFWDW-XMMPIXPASA-N	378.479	4.704	0	1	GJAF	
COc1ccc(CC[C@@H](O)/C=C\CCc2ccc(O)cc2)cc1Br	1857656575	ZATOMDCDJYWPHK-IVZVJUQRSA-N	391.305	4.646	0	1	GJAF	
CCCCOC(=O)CCc1ccc(Oc2cc(C=CC(=O)OC)ccc2O)cc1	2356637867	ILICYNOMBXDZTR-UHFFFAOYSA-N	398.455	4.647	0	1	GJAF	
O=C(Nc1ccc2c(c1)OCCO2)c1cc2cc3ccc(Cl)cc3nc2o1	4971898	YAIWVYOOPRUGIK-UHFFFAOYSA-N	380.787	4.658	0	1	GJAF	
CCOc1ccccc1[C@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)c1cccs1	13142848	RPGASFVGBMBKCI-RBDMOPTHSA-N	385.529	4.655	0	1	GJAF	
N=C(CCCc1c[nH]cn1)NCC[C@H](c1ccc(Cl)cc1)c1ccccn1	13490256	BODDNEXOKSACRX-LJQANCHMSA-N	381.911	4.570	0	1	GJAF	
Cc1cc(C)c(NC(=O)c2sc(NC(=O)c3ccccc3)nc2C)c(C)c1	13587429	LEOANBUEWRQPOF-UHFFFAOYSA-N	379.485	4.881	0	1	GJAF	
O=c1c2cn(Cc3ccccc3)c3ccccc3c-2nn1Cc1ccc(F)cc1	15722137	ODXPBZOVYHUVBH-UHFFFAOYSA-N	383.426	4.539	0	1	GJAF	
Clc1ccc([C@@]2(Cn3ccnc3)OC[C@@H](Cc3ccccc3)O2)c(Cl)c1	28766639	FVQXUJLERSWLAI-XLIONFOSSA-N	389.282	4.701	0	1	GJAF	
CCCCC/C=C\C/C=C\CCCCCCCCOC[C@H]1NC[C@H](O)[C@@H]1O	73199967	VKVVHRBNOWCYKS-NQMSIULKSA-N	381.601	4.510	0	1	GJAF	
COc1ccc(CCNc2ncc(-c3ncc(C)o3)c(-c3ccccc3)n2)cc1	82163365	OLIPPJGDPZVDLL-UHFFFAOYSA-N	386.455	4.770	0	1	GJAF	
C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3ccccc3)CC[C@H]12	261179617	VSFAEOLUWMPHBZ-VVUHAGMXSA-N	392.543	4.539	0	1	GJAF	
Fc1cc(Cl)cc2nc(CCn3ncc4cc(Br)ccc43)[nH]c12	587000963	BBGOOSIWMPICNI-UHFFFAOYSA-N	393.647	4.710	0	1	GJAF	
CC(=O)c1ccc2nc(-c3sc4cc(Br)ccc4c3N)[nH]c2c1	587033254	XUWYYNYCGLBVIG-UHFFFAOYSA-N	386.274	4.992	0	1	GJAF	
Clc1c(Br)cnc2[nH]c([C@H]3SCCc4sccc43)nc12	587036667	IZMHQEPYUWKFOD-NSHDSACASA-N	386.727	4.814	0	1	GJAF	
COC(=O)c1ccc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1OC	587048594	IRRXBOZQUZSWBO-QWRGUYRKSA-N	391.254	4.936	0	1	GJAF	
Fc1cc(Br)cc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12	587076994	QJZVOSXCHJLVCL-AWEZNQCLSA-N	394.631	4.735	0	1	GJAF	
FC(F)(F)c1cc2nc(-c3ccccc3)cc(-c3nc4ccccc4[nH]3)n2n1	587120279	VRQWIALCUZORPE-UHFFFAOYSA-N	379.345	4.958	0	1	GJAF	
Fc1ccc(O[C@H](c2ccccc2)c2nc3cc4c(cc3[nH]2)OCCO4)cc1F	587150720	NRZBSKADACBMQF-OAQYLSRUSA-N	394.377	4.781	0	1	GJAF	
Brc1cc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2cn1	587192997	OKAKHFRALAZAPL-UHFFFAOYSA-N	393.288	4.927	0	1	GJAF	
FC(F)(F)c1ncc2nc(CN(Cc3ccccc3)c3ccccc3)nc-2[nH]1	587196261	PNSLVNZJHIBDPH-UHFFFAOYSA-N	383.377	4.530	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccc(C(=O)O)cc3F)cc1)O2	587386314	VGUJXBLHHDOESP-OAQYLSRUSA-N	391.398	4.788	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C(C)(C)C)cc(C=O)c1O)CC2=O	587487725	HXILSSUQOUMLBO-FQEVSTJZSA-N	382.456	4.867	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cn1cccn1	587517347	LLXDWHJKNROPJP-QHCPKHFHSA-N	388.467	4.525	0	1	GJAF	
CC[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587598486	BDZUJVMVPKUCED-OFNKIYASSA-N	376.408	4.668	0	1	GJAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1C(=S)Nc1ccccc1	587658200	LBVNYTOXKZVDBB-UHFFFAOYSA-N	393.418	4.587	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ncc(F)cc2Cl)N1	587729319	HDDMZBFVEFDLNS-PWJLMRLQSA-N	387.655	4.573	0	1	GJAF	
Cc1cc(C)c2c(c1)[C@@]1(CCO2)N[C@H](C)Cc2cc(Br)c(F)cc21	587836441	UTMQAVJBKVLPBN-XCLFUZPHSA-N	390.296	4.765	0	1	GJAF	
CC(=O)Sc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587847961	VJJGQMSLRRUMEE-MLCYQJTMSA-N	394.309	4.850	0	1	GJAF	
COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1SC	587848734	XREIFBSYECAJJS-XTZNXHDOSA-N	396.325	4.942	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cc[nH]n3)s2)N1	587850124	XFXRQTDYPAJGBK-XLFHBGCDSA-N	392.297	4.663	0	1	GJAF	
COc1ccc(C[C@@H](C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1OC	587927027	QVMSBLIQOGJFPI-LLVKDONJSA-N	380.366	4.825	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(-c3cccc(-c4ccc(OC)cc4)c3)[nH]c2c1	587934552	CSAOPRUJRSUMBU-UHFFFAOYSA-N	392.480	4.699	0	1	GJAF	
Fc1cccc2c1NCC[C@@]21c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962624644	FCSFFYYBJQSLQG-HFZDXXHNSA-N	399.513	4.632	0	1	GJAF	
O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2C2(CCC3(CCCC3)CC2)N1	962693678	ASEHMFVBBMJFEZ-INIZCTEOSA-N	385.401	4.773	0	1	GJAF	
C[C@H]1CCCCC[C@@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12	962929818	UPNRVZVOBVCERK-VSUDMRMVSA-N	381.472	4.579	0	1	GJAF	
O=C(O)Cc1cccc(OCc2ccc(Cl)cc2)c1NC(=O)c1ccccc1	1772616572	WFFAXJLRUYSHCS-UHFFFAOYSA-N	395.842	4.798	0	1	GJAF	
Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Br)n1	66136578	AGOUWTBVEAKQIJ-UHFFFAOYSA-N	377.065	4.917	0	3	GJAF	
COc1ccc(SC[C@@H](O)Cn2c3ccccc3c3ccccc32)c(OC)c1	84705077	MOPLCRQLYGXMBV-INIZCTEOSA-N	393.508	4.965	0	3	GJAF	
Cc1ccc([C@@H](OC[C@H](O)CN[C@@H](C)c2ccccc2)c2ccccc2)cc1	6300788	UTLMVRAUAPUKKC-AMDXRBSFSA-N	375.512	4.813	0	1	GJAF	
Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2Cc1cccc(C(F)(F)F)c1	20603555	WOOOOVZKSRYBDV-UHFFFAOYSA-N	397.400	4.778	0	1	GJAF	
Cc1cc(Nc2ncc(C(=O)N(C)c3c(C)cccc3Cl)s2)nc(C)n1	28391438	DNRXNGXFFKBFLK-UHFFFAOYSA-N	387.896	4.532	0	1	GJAF	
CC[C@@H](COC)n1cc2c3c(nc(C)cc31)N(c1ccc(OC)cc1C)CC2	28958676	AYUHBCWRUFPOHT-SFHVURJKSA-N	379.504	4.953	0	1	GJAF	
CC(=O)N1N=C(Nc2nc3ccc(C)cc3s2)C[C@@H]1c1ccc(Cl)cc1	45254308	GAAOWHCKUKAUDL-MRXNPFEDSA-N	384.892	4.977	0	1	GJAF	
CCCNC(=O)c1ccc(OC2CCN(CC3CCCCC3)CC2)c(Cl)c1	45319790	RYEPZSMSPIYJAC-UHFFFAOYSA-N	392.971	4.903	0	1	GJAF	
CC[C@@H](C)NC(=O)c1cnc(NCC2CCCCC2)nc1-c1ccc(F)cc1	82216440	NMKHNELQNXNRLV-OAHLLOKOSA-N	384.499	4.803	0	1	GJAF	
CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)cc(C)c3n2)cc1	95588139	XQQGBYZGHLCQFB-MRXNPFEDSA-N	397.482	4.941	0	1	GJAF	
COc1cccc(CN2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(-c3ccccc3C)cc2)c1	100107728	XHVLGXMBWCWHQQ-OOSCYNTBSA-N	384.523	4.610	0	1	GJAF	
O=C(Nc1ccc(-c2ccncc2)c(-c2nc3ncccc3o2)c1)c1ccco1	103259442	YFTFNHVJAPKHGK-UHFFFAOYSA-N	382.379	4.797	0	1	GJAF	
CC[C@@H](Nc1cccc(CN2CC(C(=O)O)C2)c1F)c1ccc(Cl)c(C)c1	118386239	YMMUKEFENYKPSG-GOSISDBHSA-N	390.886	4.867	0	1	GJAF	
O=C(Nc1ccccc1OCc1ccccc1)c1cc(-c2cccc(O)c2)on1	206067703	WAVKADFNEDOTNP-UHFFFAOYSA-N	386.407	4.879	0	1	GJAF	
CCCc1cnc(-c2ccc(-c3ccc(OCC(C)(C)C(=O)O)cc3)nc2)[nH]1	218544082	YATNAZPZZKOAKX-UHFFFAOYSA-N	379.460	4.581	0	1	GJAF	
Cc1cc(Oc2ncccc2C(F)(F)F)ccc1-c1c(C)n[nH]c(=O)c1C	220989538	NZTUNCYSFXUEKA-UHFFFAOYSA-N	375.350	4.568	0	1	GJAF	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3c(Br)cnc(Cl)c3[nH]2)cc1	586885699	CSRGGXHJXSOPOP-YMTOWFKASA-N	380.673	4.519	0	1	GJAF	
Clc1cc(Cl)c(Br)c(-c2nc3cnc(Cl)[nH]c-3n2)c1	586975276	LMNSCQDDNHZGEN-UHFFFAOYSA-N	378.444	4.694	0	1	GJAF	
Cc1cc(C)c2[nH]c(Cc3csc(NC(=O)Nc4ccccc4)n3)nc2c1	587019804	WUCVPBVNTBAEEI-UHFFFAOYSA-N	377.473	4.871	0	1	GJAF	
CCOC(=O)C(Cl)(Cl)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587101798	MUERTNBCGKFCEH-UHFFFAOYSA-N	386.234	4.640	0	1	GJAF	
Cc1cc2nc(-c3cc(Br)cnc3F)[nH]c2cc1Br	587178200	UZZHRMQEWVHEPY-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
COC[C@@]1(Cc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587344439	COHZLNZTQPCDAA-LADGPHEKSA-N	392.426	4.518	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Cl)cc1N)(c1ccccc1F)O2	587384504	FWLCHPOGQSOLCE-QFIPXVFZSA-N	396.849	4.861	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H]([C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC2=O	587468292	DTKQAWMNSVYVBF-APWZRJJASA-N	391.508	4.618	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C)cc(C)c1-n1cccn1)CC2=O	587475085	JCVOUBCNXSAAKF-NRFANRHFSA-N	376.456	4.854	0	1	GJAF	
CN(CC(F)(F)F)C1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3	587500946	QKKSUYRTVWIXRV-UHFFFAOYSA-N	381.438	4.706	0	1	GJAF	
Cc1nc2ccncc2cc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587585329	DIQOTYKVVKRSHL-ZJSXRUAMSA-N	398.418	4.521	0	1	GJAF	
Cc1cc(C)c2c(c1)[C@]1(CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608093	JMYQGNJQVILIJL-YKSBVNFPSA-N	388.419	4.649	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2cnccc2s1	587618142	NBVMWSDAXGJGOF-NQIIRXRSSA-N	375.405	4.705	0	1	GJAF	
Fc1cccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2-n2ccnc2)c1	587622343	LDNMLNQLMGXIIV-UHFFFAOYSA-N	396.223	4.799	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc3cc(F)ccc3s2)N1	587729088	GDVJNZXLEGYIRR-BCTVWOGZSA-N	395.272	4.961	0	1	GJAF	
CC(=O)c1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587815513	NFVALERXCDALCV-WLRWDXFRSA-N	376.269	4.589	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3cnccc3s2)N1	587858664	STGZJWSZQMAJCT-HUTHGQBESA-N	377.282	4.822	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(C)cc1O	587859514	XRWOIROQVANJJJ-UHFFFAOYSA-N	391.254	4.958	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)N[C@H]1CCCC[C@H]1C	587864598	PSHBIKCPQQBDAS-DOMZBBRYSA-N	397.466	4.879	0	1	GJAF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CCC3)c2)[nH]1	1857582289	INQWDEQHGSDBDR-UHFFFAOYSA-N	382.464	4.738	0	1	GJAF	
CCCOc1ccc(F)cc1-c1cc(C(=O)NCc2cccc(Cl)c2)[nH]n1	61904380	MHAJDLZEVALICC-UHFFFAOYSA-N	387.842	4.588	0	3	GJAF	
O=C(NC1CCCCC1)[C@@H](c1ccnc2ccccc12)N1CCc2ccccc2C1	95570384	BHEBFNOMPOLHMJ-RUZDIDTESA-N	399.538	4.783	0	3	GJAF	
CC[C@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(Cl)cc1F	775805	HVNPWNQEYUKHIW-XHDPSFHLSA-N	396.890	4.568	0	1	GJAF	
CCCOc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12	13488834	GOYCSHYIDOQMRL-QRWLVFNGSA-N	386.923	4.864	0	1	GJAF	
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCN(C)c3ccccc32)cc1	13757946	BMDKDGWTPVFWDF-UHFFFAOYSA-N	399.494	4.734	0	1	GJAF	
CC1(C)c2c(-c3ccc(F)cc3)ncn2-c2ccccc2N1C(=O)N1CCCC1	13758915	BISSZWKXAHVKPH-UHFFFAOYSA-N	390.462	4.949	0	1	GJAF	
N[C@@H]1CCC[C@@H](N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1	28826312	PWHUNEYTGAIZLZ-FGZHOGPDSA-N	389.543	4.789	0	1	GJAF	
CCNc1ncn(-c2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)C)nc1-2	40859955	AYGRFQUSTHLHDJ-UHFFFAOYSA-N	395.507	4.652	0	1	GJAF	
Cc1cc(Nc2nccc(-c3nc(C)c(CCO)s3)n2)cc(C(F)(F)F)c1	40915237	ITMOBXZLVLXOOL-UHFFFAOYSA-N	394.422	4.514	0	1	GJAF	
CCN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O	40937703	QOWZWLUZYDFLKV-UHFFFAOYSA-N	386.282	4.864	0	1	GJAF	
COc1ccc(Nc2cc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1	73196359	RGGCDAXYEAZAQG-UHFFFAOYSA-N	375.476	4.963	0	1	GJAF	
O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)C[C@H]2c2ccccc2)=N1	95577836	AKJVOVLHKQMZDX-INIZCTEOSA-N	390.295	4.774	0	1	GJAF	
O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@@H](C3CCCCC3)CC1)CC2	100852712	PKXNDSOXWCRAIK-HZCBDIJESA-N	395.591	4.554	0	1	GJAF	
COc1ccc(C(=O)CSc2nc(C)c(C)n2Nc2ccc(C)cc2)cc1	103244324	OKZQKEYQHDUWMK-UHFFFAOYSA-N	381.501	4.667	0	1	GJAF	
CC(=O)Nc1ccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)cc1	143119966	OJHKFJUSIRGQQQ-UHFFFAOYSA-N	394.438	4.875	0	1	GJAF	
CCN(CCCc1ccccc1)[C@@H]1C[C@H](OCc2ccc(F)cc2)CC[C@H]1O	473108847	OXDATPXDFJPRFD-WXFUMESZSA-N	385.523	4.579	0	1	GJAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	586891491	RITMJFHDAZAVID-BEFAXECRSA-N	389.908	4.921	0	1	GJAF	
COc1ccc2c(C)c(CCc3nc4cc(C)c(F)cc4[nH]3)c(=O)oc2c1C	586918516	NHBVNEYTWCCNOX-UHFFFAOYSA-N	380.419	4.527	0	1	GJAF	
Fc1c(F)c(F)c(/C=C/c2nc3cc(Br)ncc3[nH]2)c(F)c1F	587132485	QXKIIAVSMMVEMA-OWOJBTEDSA-N	390.109	4.586	0	1	GJAF	
Cc1cc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2cc1C	587154217	MSHDGXCDPWQJJJ-UHFFFAOYSA-N	395.459	4.787	0	1	GJAF	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587349472	FWNNCGHLQWWYSU-WJNSRDFLSA-N	394.442	4.654	0	1	GJAF	
CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC(C)C	587444006	XXOWLEBIZIGCIV-HXOBKFHXSA-N	382.456	4.617	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(Br)cccc1OC)CC2=O	587456884	SOSOYFQLHASIRH-QGZVFWFLSA-N	391.261	4.822	0	1	GJAF	
O=C1C[C@H](c2ccc(Cl)cc2-n2cncn2)Oc2c1ccc1c2CCCC1	587504622	XLBJPICRDSSLPG-HXUWFJFHSA-N	379.847	4.506	0	1	GJAF	
Cc1c(Cl)ccnc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542781	JLPATLRDNOUVHG-DYESRHJHSA-N	381.815	4.626	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2ccc(F)cc12	587570198	NIWVDHUPVRIDHW-KNQAVFIVSA-N	375.355	4.716	0	1	GJAF	
Cc1ccnc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587576151	HWOSYIMFXKLHRJ-URXFXBBRSA-N	398.418	4.589	0	1	GJAF	
CCOC(=O)c1c(-c2ccccc2C(F)(F)F)[nH]c2c(C(=O)O)cccc12	587638540	ZNEWSXKJNOSNND-UHFFFAOYSA-N	377.318	4.729	0	1	GJAF	
O=C(Cc1c[nH]c2ccccc12)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587661992	VUHZHKZYZTWNTK-UHFFFAOYSA-N	397.409	4.567	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3cc(Cl)ccc32)N1	587701526	UVIRCWCZVNUSCM-XTZNXHDOSA-N	396.687	4.802	0	1	GJAF	
COc1ccc(C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587808628	OAPFWRCUXKKXME-HXPMCKFVSA-N	378.285	4.589	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc2c(C)cccc2s1	587869768	RHTXIUDQGYRKLZ-UHFFFAOYSA-N	390.390	4.880	0	1	GJAF	
Oc1cc(-c2ccc(F)cc2)c(O)n1CC1CCN(Cc2ccc(F)cc2)CC1	587946600	LRRNFQVCKTTZLC-UHFFFAOYSA-N	398.453	4.757	0	1	GJAF	
Cc1cc2c(cc1F)[C@H](c1nc3ccc(Br)cc3s1)NCC2	962142028	DHGNLLXBJTVKBE-MRXNPFEDSA-N	377.282	4.741	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(C4CCC4)cc3)C2)cc1	1772629764	IIDPWZQDSIGEGX-XDHUDOTRSA-N	378.516	4.809	0	1	GJAF	
CCCCCc1ccc(-c2cn(Cc3cc(=O)oc4cc(O)ccc34)nn2)cc1	1772649157	YUIJBMFAPRZETQ-UHFFFAOYSA-N	389.455	4.538	0	1	GJAF	
Cc1cccc(-c2nc(C)c(COc3ccc(OCC(=O)O)c(F)c3)s2)c1	1857608612	AFJXEHIRHUBJKQ-UHFFFAOYSA-N	387.432	4.608	0	1	GJAF	
CC(C)C(=O)c1c(O)c(C=O)c2c(c1O)C[C@]1(C)C[C@H](C(C)C)C=C[C@]1(C)O2	2356395996	ZVVVAUDWKVLMGD-ILFDSTAHSA-N	386.488	4.681	0	1	GJAF	
CC(=O)c1c(O)cc(OCC=C(C)CCC=C(C)C)c2c1OC(C)(C)[C@H](O)C2	2356529492	IMDQZWHHGFLYHI-HXUWFJFHSA-N	388.504	4.741	0	1	GJAF	
C[C@H]1[C@@H](C(=O)N2CCCC2)CC(=O)c2nc3ccccc3cc2[C@@H]1c1ccccc1	36381820	GSHAAZLGGLATQR-REIDKSKDSA-N	398.506	4.828	0	3	GJAF	
CC(=O)c1cccc(NC(=O)[C@H]2Cc3c(-c4ccc(Cl)cc4)ccnc3O2)c1	61903395	YZBKWRJHLKAHTC-HXUWFJFHSA-N	392.842	4.547	0	3	GJAF	
Cc1cccc(-c2ccc3[nH]c4c(c3c2)CCN2C[C@H]3[C@H](C)ON(C)[C@H]3C[C@@H]42)c1	61924224	QXLFCPPLJGNVQG-DFQATESRSA-N	387.527	4.697	0	3	GJAF	
CO[C@H]1OC(c2ccccc2)=C(c2ccc(C(N)=O)cc2)c2ccc(F)cc21	95567552	KIZIQJFJKCXQAA-QHCPKHFHSA-N	375.399	4.516	0	3	GJAF	
Nc1nc(N)c(F)c(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)s2)c1F	13445005	GOLMRNFJEMQOKO-UHFFFAOYSA-N	399.401	4.516	0	1	GJAF	
O=C(c1ccc(F)cc1)C1CCN(CC[C@H]2CCCc3ccccc3C2=O)CC1	13471634	KBEZSZDCVSAXFP-LJQANCHMSA-N	393.502	4.946	0	1	GJAF	
O=C(NCc1ccccc1)Nc1nc2ccccc2c2cn(-c3ccccc3)nc12	13672215	PUVRTZHKXWQOCX-UHFFFAOYSA-N	393.450	4.895	0	1	GJAF	
Fc1ccc(-c2nc3ncnc(NC4CCC4)c3nc2-c2ccc(F)cc2)cc1	28342660	KECDGYJZJYTHBD-UHFFFAOYSA-N	389.409	4.996	0	1	GJAF	
CC(C)Cc1ccc([C@H](C)C(=O)OCn2c(=O)oc3ccc(Cl)cc32)cc1	43065761	MOYFRGVHCCPDBT-AWEZNQCLSA-N	387.863	4.751	0	1	GJAF	
C[C@@H](CNC(=O)c1cccc2[nH]ccc12)c1cccc(C(=O)c2ccccc2)c1	53229991	TWDBGRUNRRSKAT-KRWDZBQOSA-N	382.463	4.932	0	1	GJAF	
CCC/C=C1\OC(=O)C2=C[C@H]3CC[C@]21[C@@H](CCC)[C@@]31OC(=O)C2=C1CCC=C2	59588372	WEQUVWKUIZCSNI-NREFNGQSSA-N	380.484	4.922	0	1	GJAF	biogenic,in-vitro
CCCCCOC(=O)[C@@H]1CCC[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C1	59894596	KLYWLMAPFXVQEZ-PTFNDWLJSA-N	390.568	4.547	0	1	GJAF	
CCC(CC)c1nc2c(NC[C@H](C)c3ccccc3)ncnc2n1CCOC	82188785	CTHLHHOODXUJCE-INIZCTEOSA-N	381.524	4.592	0	1	GJAF	
CC(=O)Oc1c2ccccc2c(OC(C)=O)c2oc(C(=O)c3ccccc3)cc12	95557691	IYEASFHWOMFTAA-UHFFFAOYSA-N	388.375	4.668	0	1	GJAF	
COC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2CCCc1ccccc1	100793290	XFTMPSNNVZPRHJ-SSGKUCQKSA-N	381.491	4.568	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccc(Br)c3ccccc23)cc1	107378879	OYSZDLIZVFKAIJ-UHFFFAOYSA-N	376.275	4.712	0	1	GJAF	
Cc1c(CCC(=O)O)ccc(OCc2ccnn2-c2ccc(Cl)cc2)c1C	118712129	JLZXFDMVARCFBL-UHFFFAOYSA-N	384.863	4.739	0	1	GJAF	
O=C(NC1CCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1	584629868	RLPYPXUVYDPRBB-UHFFFAOYSA-N	387.361	4.723	0	1	GJAF	
CC(=O)Nc1ccc2c(c1)Cc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586987656	PRTOJJAHFHPVBH-UHFFFAOYSA-N	392.414	4.681	0	1	GJAF	
COc1ccc(CCc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586993569	YCCGYCMWDRZOIF-UHFFFAOYSA-N	381.431	4.946	0	1	GJAF	
CC(C)(C)OC(=O)NCc1nc(-c2nc3cc(Cl)cc(F)c3[nH]2)cs1	587014079	JEBCCMDQBLAKFD-UHFFFAOYSA-N	382.848	4.504	0	1	GJAF	
Cc1cc(Br)c2[nH]c(-c3cccc(-c4csc(=N)[nH]4)c3)nc2c1	587021003	GJQAIBNKZYHFAC-UHFFFAOYSA-N	385.290	4.837	0	1	GJAF	
CCc1cc(OCc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)ccc1Cl	587052912	SWAZUFOTYVKMRR-UHFFFAOYSA-N	391.180	4.772	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(Br)c(Cl)s1)[C@@H](C2)C3=O	587450395	FTVDUGZNBWIBEK-RMLUDKJBSA-N	385.666	4.661	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)c(F)c1)CC2=O	587465473	FABWTXHSARJOKQ-QGZVFWFLSA-N	379.225	4.953	0	1	GJAF	
COC(=O)c1cccc2c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c12	587523103	GXRYWVXHABBQHD-HXUWFJFHSA-N	375.424	4.540	0	1	GJAF	
CCCCc1nc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Cl)[nH]1	587551845	KNHIDKHBMYIGBF-JXFKEZNVSA-N	398.846	4.814	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCCC2)cc1	587585056	CFMHPCSXCGZZMN-ZJSXRUAMSA-N	387.435	4.695	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C(=O)c1ccc2ccccc2c1	587603861	RWZLFWHWXKDVIC-SQJMNOBHSA-N	396.398	4.759	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(Cl)c(Cl)c2)N1	587704183	IKGATAIKVZUKLL-JKYUHCHBSA-N	390.083	4.914	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(-c3ccccc3)nc2)N1	587772186	DUMARXABZQZCAT-CWTRNNRKSA-N	398.279	4.669	0	1	GJAF	
CC[C@@]1(C2CCC(OC)CC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587814501	ZWSSMOZEWPGSFP-RXSJXNLYSA-N	384.333	4.933	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cc[nH]n3)s2)N1	587850125	XFXRQTDYPAJGBK-XYZCENFISA-N	392.297	4.663	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4cc(OC)ncc4[nH]3)c2C)c(OC)c1	587929262	LQUHACNIYJUYHE-UHFFFAOYSA-N	375.428	4.626	0	1	GJAF	
CCCCc1ccc(-n2c(OC)cc(C(C)=O)c2OC)c(Br)c1	587938091	ZMVYBKPQQCTNBE-UHFFFAOYSA-N	380.282	4.802	0	1	GJAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2ncc[nH]c-2n1	587949171	PREVKYDYLLWKSX-RVKKMQEKSA-N	378.476	4.589	0	1	GJAF	
COc1ccc(NC(=O)C(C)(C)n2cc(-c3ccc(C)cc3C)cn2)cc1OC	618008027	BQIXMWREVGJVRL-UHFFFAOYSA-N	393.487	4.558	0	1	GJAF	
COc1cc2c(cc1OC)[C@](Cc1cccc(F)c1)(C(F)(F)F)N(C)[C@H](C)C2	962625660	JPZUCNCWYNDWSF-ZUOKHONESA-N	397.412	4.720	0	1	GJAF	
Fc1cnc2[nH]cc([C@H]3c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)c2c1	962628861	DCPVDPRWSYUWAH-HYBUGGRVSA-N	398.485	4.538	0	1	GJAF	
CCCCC[C@]1(CP(=O)(OC)OC)N[C@H]2CC[C@@H]2c2ccc(OC)cc21	962990847	BXSRNGIQNQHUCW-YZGWKJHDSA-N	381.453	4.806	0	1	GJAF	
CCOC(=O)CC[C@]1(c2ccc(F)c(C)c2)c2ccc(F)cc2C[C@@H]2CCCN21	963113739	ZROXUWSAFBCFLY-RDPSFJRHSA-N	399.481	4.881	0	1	GJAF	
Fc1ccccc1-c1cc(CN2CCOCC2)c2cnc3cc(Cl)ccc3n12	1857637978	NOHBPPVZOMOBOY-UHFFFAOYSA-N	395.865	4.779	0	1	GJAF	
Nc1c(C(=O)NCCc2ccccc2)sc2nc(-c3cccs3)ccc12	1857758690	JMTAJKARRVVNFW-UHFFFAOYSA-N	379.510	4.580	0	1	GJAF	
COc1cc(-c2cc(=O)c3c(C(C)=O)c(CC=C(C)C)c(O)cc3o2)ccc1O	2356732104	XYYPRUPXSGSNBN-UHFFFAOYSA-N	394.423	4.591	0	1	GJAF	
O=C(Cc1cccs1)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1	61959080	CPLPVGSCSXWZNX-JTHBVZDNSA-N	377.509	4.680	0	3	GJAF	
COc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4)sc3n2)c1	661342	RAOLAHKXHHZRKI-UHFFFAOYSA-N	378.428	4.924	0	1	GJAF	aggregator
O=C1CN(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccccc2)c2cc(F)ccc2N1	2724739	XTMNPAKSHAZRBT-NRFANRHFSA-N	394.833	4.663	0	1	GJAF	
OCCOCn1c(SCc2ccccc2)nc2c(Cl)cc(Cl)cc21	5934253	LMDOZSPIZKKEQR-UHFFFAOYSA-N	383.300	4.602	0	1	GJAF	
Clc1ccc([C@@]2(Cn3ccnc3)OC[C@H](Cc3ccccc3)O2)c(Cl)c1	28766642	FVQXUJLERSWLAI-PXNSSMCTSA-N	389.282	4.701	0	1	GJAF	
OCCn1cc(C2CCN([C@H]3Cc4cccc5cccc3c45)CC2)c2cccnc21	36222049	KQNPGUMEIULVJR-DEOSSOPVSA-N	397.522	4.659	0	1	GJAF	
COC(=O)C(C)(C)[C@@H](c1ccc(Nc2nc3ccccc3o2)cc1)n1ccnc1	71315852	SLBYEQHFJAGNLI-LJQANCHMSA-N	390.443	4.557	0	1	GJAF	
CC[C@@H](C)Nc1nc(Oc2ccc(OC)cc2)nc(N(C)Cc2ccccc2)n1	82067250	RHWNIKILFGMQKD-MRXNPFEDSA-N	393.491	4.519	0	1	GJAF	
Clc1ccc2c(c1)N=C(N1CCN(c3ccccc3)CC1)c1cccnc1O2	84633954	WETBQAJZRDWICR-UHFFFAOYSA-N	390.874	4.741	0	1	GJAF	
O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCC3)c1ccc(F)cc1	142085734	NWMJTPPMTXBOMG-GOTSBHOMSA-N	392.518	4.803	0	1	GJAF	
COc1ccc(OC(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)C[C@H]3CC[C@H]2N3C)cc1	253641823	UHKQIPANFISESU-OTNPHJDUSA-N	385.891	4.521	0	1	GJAF	
O=C(O)c1cc(Br)cc2[nH]c(-c3cccc(C(F)(F)F)c3)nc12	323659447	LSXUHQFAHZBOEF-UHFFFAOYSA-N	385.139	4.709	0	1	GJAF	
C[C@H](c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)n1cc(Cl)cn1	587080992	ZCZLLRVJZUNSTN-ZCFIWIBFSA-N	393.594	4.803	0	1	GJAF	
CN(C)CCOc1ccc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2c1	587152739	FFCIAKGLMPSNMO-UHFFFAOYSA-N	375.447	4.976	0	1	GJAF	
Cc1nn(C(=O)OC(C)(C)C)c(C)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587513492	AOWNCJKHBYJXOO-LJQANCHMSA-N	396.487	4.868	0	1	GJAF	
COc1ccc(CC[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587600052	KKCKRDIVYJMJAS-ZJSXRUAMSA-N	390.435	4.754	0	1	GJAF	
CCc1cccc2c1OCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587609185	MSZIWRJHYORKIR-YKSBVNFPSA-N	388.419	4.594	0	1	GJAF	
CS(=O)(=O)c1ccc2[nH]c(-c3ccccn3)c(-c3ccc(Cl)cc3)c2c1	587649232	MYQUHSOZXYOARO-UHFFFAOYSA-N	382.872	4.954	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(F)c(F)cc(F)c2F)N1	587714752	BKLQHQWQPIVRDU-KXHHVGMCSA-N	392.165	4.768	0	1	GJAF	
COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1SC	587845898	OTPIOKRXWAXQFS-MGNBDDOMSA-N	396.325	4.942	0	1	GJAF	
CCOc1cc(-n2c(O)cc(-c3ccccc3C)c2O)c(Cl)cc1C(=O)O	587939507	BNZZDJPPKCDTHU-UHFFFAOYSA-N	387.819	4.614	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@@]21CCC[C@H](NC(=O)OCc2ccccc2)C1	963024443	NJWMRMIKEIOFJC-PGRDOPGGSA-N	384.545	4.575	0	1	GJAF	
COc1cc(C(=O)c2cccc(-c3ccc(C)c(Cl)c3)n2)cc(OC)c1OC	1857556121	DWMSPIWXJHOKHD-UHFFFAOYSA-N	397.858	4.967	0	1	GJAF	
C[C@](O)(CO)c1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1	1857603737	WBPNSDZRIWSJHP-QFIPXVFZSA-N	378.859	4.522	0	1	GJAF	
COc1ccc(O)c(C=Cc2cc(O)cc(OC)c2Cc2ccc(O)cc2)c1	2356600194	DAHCUIMHCVBEKD-UHFFFAOYSA-N	378.424	4.582	0	1	GJAF	
CC(=CCc1c(O)cc2c(c1O)COC2=O)CCC=C(C)CCC(=O)C(C)C	2356606670	YFHHJTQPAROHFS-UHFFFAOYSA-N	386.488	4.989	0	1	GJAF	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCCN2C(=O)C(F)(F)F	13812913	KAIIHWJRRCUXFV-PMQWFMGASA-N	387.486	4.533	0	1	GJAF	
O=C(NC1CCN(Cc2ccccc2Cl)CC1)c1ccc2ccccc2c1	28821375	OGAMIWVPVLENHQ-UHFFFAOYSA-N	378.903	4.888	0	1	GJAF	
CC1(C)CC(=O)c2sc(N3CCOc4cc(Br)ccc43)nc2C1	40394804	LTVKSUQPGSAPPF-UHFFFAOYSA-N	393.306	4.591	0	1	GJAF	
CCN(C)c1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccccc2)n1	82134207	LSEGRLQDPPODMF-UHFFFAOYSA-N	388.515	4.651	0	1	GJAF	
CCCCc1cc(OC)c(C(=O)Nc2cccc3c2CCN(C)C3)cc1Cl	84672580	UHOAXXQZRASKGU-UHFFFAOYSA-N	386.923	4.931	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C(C)/C(=C(\O)OC(C)C)[C@@H]2c1ccccc1	100704422	GCTAIVHFYUHIFZ-NOMGLIDZSA-N	385.489	4.727	0	1	GJAF	
C/C=C(/C)C(=O)OCc1c2c(c(OC)c3occc13)C=C[C@H](OC(C)=O)[C@@H]2C	238743649	VHROMCDANKGQDY-FZMXNGGYSA-N	384.428	4.513	0	1	GJAF	
Cc1ccc(-c2cc(CNC(=O)NCC34CC5CC(CC(C5)C3)C4)no2)cc1	473154689	KJFKQORNLBYAFJ-UHFFFAOYSA-N	379.504	4.666	0	1	GJAF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c1	586880901	CTVQDNRSWZETKO-UHFFFAOYSA-N	395.462	4.962	0	1	GJAF	
O=C(c1nc2c(Cl)nc(Cl)cc2[nH]1)c1c(Cl)ccc(F)c1Cl	587132591	DNCBSDWRAIRSET-UHFFFAOYSA-N	379.005	4.942	0	1	GJAF	
Fc1cc(Br)c2[nH]c(-c3c(F)c(F)c(S)c(F)c3F)nc2c1	587134755	ODFBYZJUSDXSAN-UHFFFAOYSA-N	395.150	4.977	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cc(F)cc(Br)c2[nH]1	587233423	OXUSBCQSCGUYAE-JQWIXIFHSA-N	398.276	4.625	0	1	GJAF	
C[C@]1(c2ccsc2C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587375295	MJAUPGXGJNMQEM-LAUBAEHRSA-N	398.411	4.565	0	1	GJAF	
Cc1ccc([C@]2(c3[nH]c4ccccc4c3N)CC(=O)c3cc(C)cc(N)c3O2)cc1	587397483	WHJTWEUFSPQBGU-VWLOTQADSA-N	397.478	4.858	0	1	GJAF	
O=C1C[C@@]2(Cc3cccc(Br)c3C2)Oc2c1ccc1c2CCCC1	587495793	FWPYMUBGMGOUNO-NRFANRHFSA-N	383.285	4.831	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@H]([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587515234	RKMSETWRHKJJCR-LAUBAEHRSA-N	399.531	4.936	0	1	GJAF	
COc1ccccc1-n1cc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cn1	587517600	QQUHTSZAWXVQOL-DEOSSOPVSA-N	388.467	4.640	0	1	GJAF	
CCOC(=O)C[C@@]1(c2cccc(C)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587522846	IIDWSZNXUDTHHZ-XMMPIXPASA-N	378.468	4.688	0	1	GJAF	
COc1c(C)cc(C)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587596945	XQUWHIFOVTXVHD-XXBNENTESA-N	376.408	4.721	0	1	GJAF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)Nc1ccc(F)cc1	587622709	RUPANYFIQOWQCC-UHFFFAOYSA-N	387.212	4.507	0	1	GJAF	
CC[C@]1(c2ccc(O)c(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587725167	NWQSQJYZFGMTBJ-XTZNXHDOSA-N	382.248	4.621	0	1	GJAF	
COc1cc(O)cc(-c2cccc(-c3nc4cc(OC)c(OC)cc4[nH]3)c2)c1	587933004	TVUONVNMTTVHKC-UHFFFAOYSA-N	376.412	4.628	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@H](c3ccc(-c4ccccc4Cl)o3)c3cccc1c32	963018753	DWOHIGXXAKQWOX-DMZKTXOQSA-N	378.859	4.743	0	1	GJAF	
CCOc1cc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](C)OCC3)ccc1C	1772606550	OKKHSXLRZQJWNN-QGZVFWFLSA-N	377.488	4.589	0	1	GJAF	
CC1=C[C@H](CNC2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(F)cc2[nH]1	2356616481	YFRUYZUHWJOFME-UEXGIBASSA-N	399.554	4.868	0	1	GJAF	
C[C@@H]1[C@@H](O)CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@H]5COC(=O)C5)CC[C@@]2(C)[C@@H]4CC[C@@H]13	2356700334	IKMZTNDBPDBMFA-HOVOEZDVSA-N	386.576	4.959	0	1	GJAF	
CCC[C@H]1c2ccccc2[C@H]1CCCCc1cc(O)cc(OS(=O)(=O)O)c1	2356807532	XVMWBMRETWHKGL-MOPGFXCFSA-N	390.501	4.968	0	1	GJAF	
CC1=C[C@H](CN2CCCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1	2356851739	QJIBKBSJSMFBFH-HBMCJLEFSA-N	380.536	4.625	0	1	GJAF	
CC[C@H](C)[C@@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1	5840936	LEQOOENKVQOAPZ-ZMUKGBGYSA-N	397.559	4.928	0	1	GJAF	
COc1cc(O)c(-c2c(C)cc(O)c3c(OC)cccc23)c2c1[C@H](C)N[C@@H](C)C2	13359218	YISKNJMMKQJMSA-KBPBESRZSA-N	393.483	4.839	0	1	GJAF	biogenic
CCO[C@@H](c1ccccc1)c1ccc2c(c1)CN(C1CCSCC1)CCO2	14955318	ILCWMUPXOHNLHJ-QHCPKHFHSA-N	383.557	4.903	0	1	GJAF	
O=C(NC1CCN(Cc2ccccc2Cl)CC1)c1cccc2ccccc12	28821339	QHEPENLIPGXKBC-UHFFFAOYSA-N	378.903	4.888	0	1	GJAF	
C[C@H](Oc1ccccc1Cl)C(=O)N(C[C@H]1CCCN1)c1ccccc1Cl	40422126	XBBCZMFKAXTMBX-LSDHHAIUSA-N	393.314	4.546	0	1	GJAF	
CCCc1c(C)nc(N2C(=O)CS[C@@H]2c2c(F)cccc2Cl)nc1C	40423479	QJFNJWCJXPTLNU-QGZVFWFLSA-N	379.888	4.617	0	1	GJAF	
Cc1cc(C)cc(S(=O)(=O)Nc2ccc3c(c2)ncn3Cc2ccccc2)c1	40866727	XCAPTUAWRAODGU-UHFFFAOYSA-N	391.496	4.502	0	1	GJAF	
CCNC(=O)NCCSc1nc(-c2ccccc2)c(-c2ccccc2)n1CC	45385461	BYYYSQYDDBVPQJ-UHFFFAOYSA-N	394.544	4.648	0	1	GJAF	
O=C1CS[C@@H](c2ccccc2)N1CCCNc1ccnc2cc(Cl)ccc12	72106270	KPDHJLHALAQCBJ-NRFANRHFSA-N	397.931	4.964	0	1	GJAF	
O=C(NCCc1ccc(N2CCCCC2)cc1)c1cc2cc(Cl)ccc2[nH]1	84544566	PZDXLVPRWYKHPX-UHFFFAOYSA-N	381.907	4.784	0	1	GJAF	
NC(=O)N1c2ccc(Br)cc2C=Cc2cc(Br)ccc21	95579754	OZSWYJPYSFMYDI-UHFFFAOYSA-N	394.066	4.912	0	1	GJAF	
COc1cccc(-c2nc3ccn(Cc4ccc(Br)cc4)cc-3n2)c1	100068186	PEBZAZAARWNKJL-UHFFFAOYSA-N	394.272	4.869	0	1	GJAF	
O=c1cc(-c2c[nH]c3ncccc23)nc(NC(c2ccccc2)c2ccccc2)[nH]1	101473304	PYFRXHHNFQUUFS-UHFFFAOYSA-N	393.450	4.515	0	1	GJAF	
COc1ccc(-c2cc([C@@H](O)C[C@@H]3CCCCN3)c3cccc(C)c3n2)cc1	169333887	BLUZCVZELIAGDX-MBSDFSHPSA-N	376.500	4.784	0	1	GJAF	
Cc1ccc(C2=NN(C3=NC(=O)CS3)[C@@H](c3cccc4ccccc34)C2)cc1	169336259	TYVIXJVZGLOQNA-OAQYLSRUSA-N	385.492	4.929	0	1	GJAF	
Cc1ccncc1N1C(=O)N(c2ccc3ncsc3c2)[C@H](C(F)(F)F)[C@@H]1C	169706611	RLSJJXLVBPZKRJ-ZBEGNZNMSA-N	392.406	4.766	0	1	GJAF	
C[C@@H]1CC[C@@H]2[C@H](CCCCc3ccccc3)C(=O)O[C@H]3O[C@@]4(C)CC[C@H]1[C@]32O4	253645757	MPBSXQIDQGNTFQ-OWTJDSNTSA-N	384.516	4.856	0	1	GJAF	
COc1cc(-c2nc3ccc(O)c4c3c(c2C)-c2ccccc2C4=O)ccc1O	586992149	OYVFJTYKYIXUTJ-UHFFFAOYSA-N	383.403	4.841	0	1	GJAF	
CSc1ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c1	586998638	MYUVPPBXWHYXIL-DJWKRKHSSA-N	389.274	4.946	0	1	GJAF	
Fc1cc(F)c2[nH]c(/C=C\c3cc(Br)c4c(c3)OCCO4)nc2c1	586999743	BETMNQRQCWXNAQ-UPHRSURJSA-N	393.187	4.545	0	1	GJAF	
Fc1cc(Br)cc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12	587076995	QJZVOSXCHJLVCL-CQSZACIVSA-N	394.631	4.735	0	1	GJAF	
CCOc1ccccc1[C@](N)(c1nc2cc(Cl)cc(F)c2[nH]1)C(F)(F)F	587093289	RRCDRSUYIRJGKX-INIZCTEOSA-N	387.764	4.519	0	1	GJAF	
CN(C)/C=C/c1nc(O)ccc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587104711	UZWGYJDENIFSBZ-OUKQBFOZSA-N	393.446	4.746	0	1	GJAF	
CCCc1nc(-c2nc3cc(Cl)c(OC)cc3[nH]2)nn1-c1ccccc1F	587156704	QOWFAWCZJVWFHO-UHFFFAOYSA-N	385.830	4.564	0	1	GJAF	
CC[C@]1(c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587353950	OIELSLUDSGLWGV-FYYLOGMGSA-N	378.399	4.901	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCN(c3ccc(F)cc3C)CC1)CC2=O	587467808	SHUXZALOKDSJDJ-UHFFFAOYSA-N	383.463	4.797	0	1	GJAF	
CCOc1ccc(CN(C)C)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587506224	ONIFVLWBHYSPDM-HSZRJFAPSA-N	379.500	4.732	0	1	GJAF	
CCOC(=O)[C@H](c1ccccc1)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587521367	CQUWMWWZIQOOJW-XUZZJYLKSA-N	378.468	4.636	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C(F)(F)F)nc1	587557424	RNOOIJQVRFOXOQ-VQIMIIECSA-N	387.313	4.509	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CCc1ccc2cnccc2c1	587587236	NATFJWUUSRRNRJ-FYYLOGMGSA-N	397.430	4.903	0	1	GJAF	
Cc1cccc2c3c([nH]c12)[C@@]1(CC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587587381	GMMAZZZTDNWPHG-CPJSRVTESA-N	397.430	4.985	0	1	GJAF	
CC(C)C[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587587601	PAGCNQDVMASZQG-NZQKXSOJSA-N	375.424	4.690	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCc1sc(Cl)cc12	587616516	DEQSLHKLKGNATP-YLJYHZDGSA-N	384.840	4.910	0	1	GJAF	
CCn1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C(C)C)n1	587763622	KPBFRILLRORAAH-VOJFVSQTSA-N	380.305	4.552	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc3c2NCCC3)N1	587794341	MLPYSGVDZMJZGH-MPBGBICISA-N	389.312	4.744	0	1	GJAF	
CC(C)Cc1ncc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)s1	587852930	JKSRUHDGOITALW-DYZYQPBXSA-N	383.330	4.867	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3ccncc3s2)N1	587860054	ZMXGWKQZUAFOJC-HUTHGQBESA-N	377.282	4.822	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=N)c1cc(F)ccc1F	587860630	ABDVEBBPLPEOLA-UHFFFAOYSA-N	381.304	4.729	0	1	GJAF	
O=c1nc(N2CCOCC2)oc2c(-c3cc4ccccc4s3)cc(Cl)cc12	653810856	ATZIOAQUXHMXMB-UHFFFAOYSA-N	398.871	4.560	0	1	GJAF	
O=C(c1cccc2ccccc12)n1nc(OCCCN2CCCC2)c2ccccc21	1857575064	QLAPIDQLHVXISM-UHFFFAOYSA-N	399.494	4.743	0	1	GJAF	
Clc1ccccc1-c1cnc2cnc(-c3cnn(Cc4ccccc4)c3)cn12	1857589407	JTZJYVHOIHCKMU-UHFFFAOYSA-N	385.858	4.962	0	1	GJAF	
Cc1cc(C)c(C(=O)Nc2nc3ccc(-c4cccc(CO)c4)cc3s2)o1	1911580732	KNKNPODTIWTTLU-UHFFFAOYSA-N	378.453	4.918	0	1	GJAF	
CC[C@@H]1CCCCCCCCc2cc1c(C=c1[nH]c(=C3C=CC=N3)cc1OC)[nH]2	2356695532	LHGDELSTHOOWNP-GOSISDBHSA-N	391.559	4.709	0	1	GJAF	
O=C(NCc1ccc(OC(F)(F)F)cc1)Nc1cccc2ccc(O)cc12	13589062	ANZYUYPHYPCLHI-UHFFFAOYSA-N	376.334	4.766	0	1	GJAF	
COc1cc2c(cc1CC=C(C)C)C(=O)C[C@H](c1ccc(OC(C)=O)cc1)O2	15115061	MEVNIJPFUHFUKV-JOCHJYFZSA-N	380.440	4.836	0	1	GJAF	biogenic
Cc1cc(C[C@@H]2SC(=O)NC2=O)cc(C)c1N(C)c1ccc(O)c(C(C)C)c1	28713842	RPWAQASGRCWXIM-IBGZPJMESA-N	398.528	4.794	0	1	GJAF	
C[C@@H]1CN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C[C@@H](C)O1	28826679	XYXBFIVPSRFTFH-CHWSQXEVSA-N	396.365	4.501	0	1	GJAF	
COc1ccccc1OCc1cn2c(-c3ccc4ccccc4n3)nnc2s1	45391539	XWNYFASWMJVWLC-UHFFFAOYSA-N	388.452	4.594	0	1	GJAF	
Cc1ccc2c(N)noc2c1-c1ccc2c(c1)NC(=O)C21CCC(F)(F)CC1	73161510	YMITULFLFLCPPU-UHFFFAOYSA-N	383.398	4.785	0	1	GJAF	
CC(C)c1nc2nc(N(Cc3ccccc3)Cc3ccccc3)ccc2[nH]c1=O	82231490	GLXOGVYPQSJVEO-UHFFFAOYSA-N	384.483	4.648	0	1	GJAF	
CCN1C(=O)N(C2CCN([C@@H]3CC[C@@H]4CCCC[C@@H]4C3)CC2)[C@@H]2CCCC[C@H]21	95607785	AEGKEQPSPQTHKK-PBLZTVTNSA-N	387.612	4.878	0	1	GJAF	
Cc1c(Cc2ccccc2)nnc(N2CCC(N3Cc4ccccc4C3)CC2)c1C	117262656	GNPQEIGPKGMXKY-UHFFFAOYSA-N	398.554	4.669	0	1	GJAF	
CNC[C@@H](C)c1ccc(-c2c(O)cc(C)c3[nH]c(=O)c4sccc4c23)cc1	165037289	QSTRDZKAPUTJCL-CYBMUJFWSA-N	378.497	4.747	0	1	GJAF	
N=c1c2cnn(-c3ccccc3)c2ncn1-c1ccc(-c2ccccc2F)s1	169308781	RLZOLWRXWPCRAG-UHFFFAOYSA-N	387.443	4.558	0	1	GJAF	
CC1=CC[C@]2(CC1)Cc1c(O)c(C=O)c(O)c(C(=O)CC(C)C)c1OC2(C)C	238785008	UTQZAZCYMKJKLX-QHCPKHFHSA-N	386.488	4.969	0	1	GJAF	
O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3cc(Br)cc(C(F)(F)F)c3[nH]1)C2	586886137	OIIOCPURHOGGRP-LPEHRKFASA-N	399.210	4.983	0	1	GJAF	
O=C(Nc1ccccc1)Nc1nc(Cc2nc3cc(F)c(F)cc3[nH]2)cs1	587019407	LLXWQPJIDOXXBR-UHFFFAOYSA-N	385.399	4.532	0	1	GJAF	
Fc1cnc(Br)c2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c12	587068303	POUJBTSPQNEQFQ-UHFFFAOYSA-N	392.619	4.570	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)-c1ccccc1[C@@H]4C(=O)O)-c1ccccc1C2=O	587101259	LNOAIZHUQHZKLQ-FQEVSTJZSA-N	377.399	4.952	0	1	GJAF	
COC(=O)[C@@H]1c2ccccc2-c2nc3cccc4c3c(c21)-c1ccccc1C4=O	587107320	QSNINKIKLJPBIH-OAQYLSRUSA-N	377.399	4.732	0	1	GJAF	
COC(=O)c1ccc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c2c1OC	587145152	JQUMECDRIXWPMD-UHFFFAOYSA-N	394.377	4.970	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2ccc(Br)c(F)c2[nH]1	587232943	GGXNHXVPTLMZHV-ONGXEEELSA-N	398.276	4.625	0	1	GJAF	
Cc1cc2nc(Cc3ccc(NC(=O)c4cnoc4C)cc3)[nH]c2cc1Cl	587243977	FCUBUFYKQBRGCI-UHFFFAOYSA-N	380.835	4.664	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3ccc(O)cc3C2)[C@@H]1c1ccc(F)cc1	587359368	YIZRIFYWHMZUHD-ISKFKSNPSA-N	390.410	4.524	0	1	GJAF	
COc1ccsc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587372593	FLYMFJXDNWGIQC-NQIIRXRSSA-N	384.428	4.876	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OCCc4ccccc4)cc1)[C@@H](C2)C3=O	587439448	ATNICQQEKVQQMI-OFVILXPXSA-N	386.447	4.805	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1cccc(C)c1C)CC2=O	587471549	SZAYAHPZJYVCGO-HSZRJFAPSA-N	381.472	4.714	0	1	GJAF	
C[C@H]1CN(Cc2ccccc2)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587517743	UAQCGRBANATHMB-CJAUYULYSA-N	375.512	4.811	0	1	GJAF	
Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1-c1cccnc1	587576924	LHROAEFWRJHYMV-URXFXBBRSA-N	398.418	4.589	0	1	GJAF	
CSc1ccccc1C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587661702	RYMDGVFLHREPQH-UHFFFAOYSA-N	390.439	4.613	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(Cl)c(Cl)c2)N1	587708023	XMETZECVDDUAFT-NXSYQRQQSA-N	390.083	4.914	0	1	GJAF	
COc1cccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1F	587730811	YHTDFUDXBXLLSR-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CCOCc2ccccc2)N1	587797018	VABULYOSLHPZRN-YJYMSZOUSA-N	378.285	4.770	0	1	GJAF	
Cc1cc(C)cc(C(=O)[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587814129	GEWIMSPCLKDPAB-KPZWWZAWSA-N	376.269	4.663	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)CNc1c(C)cc(C)cc1C	587870423	HQUPAXUYNGUZDU-UHFFFAOYSA-N	381.451	4.765	0	1	GJAF	
O=C(Nc1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1)c1ccccc1	587873586	IGGHHUDZNGCTMM-UHFFFAOYSA-N	399.381	4.736	0	1	GJAF	
CC(C)Cc1ccc([C@@H](C)c2nnc3n2N=C(c2ccccc2)CS3)cc1	653773184	IFMHBJLRTFEPOR-MRXNPFEDSA-N	376.529	4.987	0	1	GJAF	
Cc1cccc(N)c1[C@]1(C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962642226	OHZMFDXZEYQNES-GJZUVCINSA-N	383.539	4.588	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CCCC(=O)O)(c2cccc(F)c2F)N1	962956793	NLEHUOIMKYMAGV-QKFKETGDSA-N	398.453	4.869	0	1	GJAF	
COc1cccc([C@@H]2CC(=O)C[C@@]3(C2)c2ccc(F)cc2C[C@H]2CCCN23)c1	963099695	POJWYMIELPJJEA-FPGHNAPASA-N	379.475	4.587	0	1	GJAF	
C[C@H](C(=O)N1CCCC[C@H]1c1cccnc1)c1ccc(C[C@H]2CCCC2=O)cc1	2356759355	IJGOCTCQILJHKZ-ZEYPLWLESA-N	390.527	4.851	0	1	GJAF	
O=c1c2cc(Cl)ccc2nc(-c2ccccc2O)n1CCc1ccccc1	28339341	UXMRMKQVNIKFAS-UHFFFAOYSA-N	376.843	4.665	0	1	GJAF	
CC1(C)CCCN(C(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)n2)C1	29049661	QCBBCXQBKBHBMV-UHFFFAOYSA-N	378.394	4.909	0	1	GJAF	
COc1ccc(C2=C(c3ccc(SC)cc3)C[C@H]3CCCN3C2=O)cc1OC	29408939	HLIDWEHLACMVEO-QGZVFWFLSA-N	395.524	4.731	0	1	GJAF	
NCc1cscc1N(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21	66058824	QIBXOVRDBODCRT-LJQANCHMSA-N	389.528	4.562	0	1	GJAF	
COc1cc2nc(NCCc3ccc(F)cc3)nc(NCC(C)C)c2cc1OC	82128659	AYPRCJSMIJAGGG-UHFFFAOYSA-N	398.482	4.509	0	1	GJAF	
CCc1ccc(Oc2ccc(CNC(=O)c3c(Cl)c(CC)nn3C)cc2)cc1	103193770	ZJBGNQFYDYGUAJ-UHFFFAOYSA-N	397.906	4.921	0	1	GJAF	
CC(=O)Oc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1	114769618	XJIPWWGXFAAPFY-UHFFFAOYSA-N	395.422	4.842	0	1	GJAF	
CCOc1ccccc1-c1nc(CN2CCN(c3cccc(C)c3)[C@@H](C)C2)co1	169296958	KATSDHWQKNNFFG-IBGZPJMESA-N	391.515	4.759	0	1	GJAF	
c1nc(N2CCC[C@@H](CC3CCCCC3)C2)c2ccc(N3CCOCC3)cc2n1	205136070	WBCUAXNCFNJLDW-FQEVSTJZSA-N	394.563	4.653	0	1	GJAF	
COc1cc(/C=C\c2nc3cc(N)c(N)cc3[nH]2)cc(Cl)c1OCC(C)C	587047263	VMPUUBFUOJLCBC-PLNGDYQASA-N	386.883	4.595	0	1	GJAF	
CCCCOc1cc2[nH]c(-c3cccnc3N(C)C)nc2cc1Br	587195221	DXXLTKUYEITOLO-UHFFFAOYSA-N	389.297	4.632	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccc(CC(=O)O)cc3)cc1)O2	587409488	VRUWMEUMCNENBM-QFIPXVFZSA-N	387.435	4.578	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c[nH]c4c(Br)cc(C)cc14)[C@@H](C2)C3=O	587419085	WSTFLBWHWXISJL-RNODOKPDSA-N	398.256	4.736	0	1	GJAF	
O=C1C[C@H](COc2ccccc2Br)Oc2c1ccc1c2CCCC1	587494803	ALWNIRANAPWUAN-CQSZACIVSA-N	387.273	4.741	0	1	GJAF	
CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2	587518409	HXZRQKNIZCYQHG-CZKAHXPPSA-N	397.515	4.831	0	1	GJAF	
Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)c1cc(Br)ccc1O	587628961	WNSCCDQZQIAYFG-UHFFFAOYSA-N	382.616	4.968	0	1	GJAF	
COc1cccc2c1CC[C@@]1(C2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587804576	BHEGLOHMWFERKL-YUNKPMOVSA-N	390.296	4.515	0	1	GJAF	
COc1ccccc1/C=C/[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587808982	PETCNHVNIDIPGM-MKFXAQQXSA-N	376.269	4.886	0	1	GJAF	
COc1ccc(/C=C/Cc2nc3cc(Br)cc(C)c3[nH]2)c(OC)c1	587928697	HILQMGDFXSSVSP-SNAWJCMRSA-N	387.277	4.907	0	1	GJAF	
CCCC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2	653795156	PNWNDCACOFFVKM-UHFFFAOYSA-N	393.531	4.530	0	1	GJAF	
COc1ccc2c(c1)[C@H](c1c(C(=O)O)[nH]c3ccc(Cl)cc13)N(C(C)C)CC2	962096789	ZVFAYNPYHVCNRE-OAQYLSRUSA-N	398.890	4.884	0	1	GJAF	
Cc1nc(Cl)c([C@H]2c3ccsc3CCN2Cc2ccco2)c(Cl)n1	962705873	FXHXOTALOUUJTK-OAHLLOKOSA-N	380.300	4.894	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@@](C)(c1cc(Cl)cc(OC(F)(F)F)c1)NCC2	962922891	RILFQYQBPOIFPU-QGZVFWFLSA-N	387.833	4.505	0	1	GJAF	
O=C(N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1	13744554	FZJKKJISIIXCAF-UIOOFZCWSA-N	396.534	4.711	0	1	GJAF	
Cc1cc(C)cc(-c2c(OC[C@@H]3CCCN(C)C3)c3ccc(F)cc3[nH]c2=O)c1	26578320	CTQFQYVPUVIHOA-QGZVFWFLSA-N	394.490	4.672	0	1	GJAF	
CC[C@H](C)Cn1c(-c2ccoc2)nc2c(NCCc3ccccc3F)ncnc21	82180759	PHQTWKDXEGPDBX-HNNXBMFYSA-N	393.466	4.926	0	1	GJAF	
CC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccccc1	84758603	DNNRVOVKZGGBSE-UHFFFAOYSA-N	383.488	4.761	0	1	GJAF	
COc1ccc(CCN2C(=O)c3ccccc3N[C@H]2c2ccc(C)s2)cc1	95584859	NXRROJYFPNSCRB-OAQYLSRUSA-N	378.497	4.874	0	1	GJAF	
COc1ccc(-c2csc(=S)n2-c2cc(OC)c(OC)c(OC)c2)cc1	103278345	FJOJSLQBPWSDQI-UHFFFAOYSA-N	389.498	4.970	0	1	GJAF	
O=C(CCc1ccccc1)c1c(O)cc(O)c(C/C=C\c2ccc(O)cc2)c1O	222507640	QNKCTBKZCHLQNV-DAXSKMNVSA-N	390.435	4.580	0	1	GJAF	
Cc1cn(Cc2ccc(O)c(-c3ccccc3)c2)c2ccc(OCC(=O)O)cc12	299858092	QHGINVPICCDABE-UHFFFAOYSA-N	387.435	4.834	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@H]1SCCS[C@@H]1C3	586993286	JBYPMHCKTSHAHG-QVKFZJNVSA-N	377.490	4.598	0	1	GJAF	
COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(Cl)cc1OC(C)C	587372940	BUTVJWQYGKNZDX-QGZVFWFLSA-N	375.852	4.733	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N(C)C)(c1ccc(Cl)c(Cl)c1)O2	587372945	BVRBBFHWBNFZST-YJJPMGAVSA-N	391.298	4.820	0	1	GJAF	
COc1cc2c3c(c1)O[C@](/C=C/N(C)C)(c1ccc4ccccc4c1)[C@@H](C2)C3=O	587429190	OUGAMWFMQWRBJY-WIXRFECYSA-N	385.463	4.567	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@@H]1NC(=O)OC(C)(C)C)CC2=O	587467455	ABHXIIWJKJEAOM-AVRDEDQJSA-N	389.492	4.516	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CC1CCCCC1)(c1ncccn1)CC2=O	587489980	NOBSGUDLCQAHQR-QHCPKHFHSA-N	380.488	4.966	0	1	GJAF	
O=C1C[C@H](c2cn(-c3ccc(Cl)cc3)nn2)Oc2c1ccc1c2CCCC1	587500598	MHUBWIZQSLNLDY-HXUWFJFHSA-N	379.847	4.506	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnccc2C(F)(F)F)N1	587711621	LLWZUTOJYIORHJ-VXJOIVPMSA-N	389.190	4.626	0	1	GJAF	
CC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)ccc2O1	587730499	JBAHAKAOKSACAY-OVWNDWIMSA-N	392.243	4.801	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N3CCCCC3)o2)N1	587767239	QYXBYAKDNBFEPB-HXPMCKFVSA-N	393.300	4.795	0	1	GJAF	
CCOc1ccc(C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587799120	AGXMFZQUZTYYNU-RNODOKPDSA-N	392.312	4.979	0	1	GJAF	
CCO[C@@H]1C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1(CC)CC	587807936	FQPLJHKZAREXJK-KPAZRMRSSA-N	384.333	4.933	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(C)(C)Oc3ccccc32)N1	587835059	UKTCBCNZCWJKRW-FKIZINRSSA-N	390.296	4.927	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccccc1C(=O)O	587860167	NOQYFKVXLKQXAU-UHFFFAOYSA-N	377.227	4.943	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H](C)n1ccc(C)n1	587860234	OXIQYZPGFSKQFU-GFCCVEGCSA-N	393.274	4.662	0	1	GJAF	
CCC(CC)C(=O)Nc1snc2cc(-c3ccc(OC)c(OC)c3)cnc12	653774575	RAMIMOJUNZXWOF-UHFFFAOYSA-N	385.489	4.750	0	1	GJAF	
c1ccc2c(c1)N=C(c1cnccn1)C[C@@H](c1cc3cncnc3s1)S2	1857534552	BNMORWPJXCTSRF-SFHVURJKSA-N	375.482	4.839	0	1	GJAF	
COc1ccc2c(c1)OC[C@H]1c3cc(O)c(OCc4ccccc4)cc3O[C@@H]21	6484845	PDTQQLCWYVFMQN-MBSDFSHPSA-N	376.408	4.590	0	1	GJAF	
CCCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1	8678326	XCICUNIOYMYJIM-UHFFFAOYSA-N	391.496	4.979	0	1	GJAF	
CC(C)c1cc(Cc2cnc(N)c(Br)c2N)cc(C(C)C)c1O	27306528	VOHYFXKHJBDLHU-UHFFFAOYSA-N	378.314	4.552	0	1	GJAF	
O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)Cn1ccc2ccccc21	73161253	DXQPYHMYASLGEW-JOCHJYFZSA-N	399.490	4.897	0	1	GJAF	
CN(C)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1	84653966	QKJKCHARJLDDPL-UHFFFAOYSA-N	389.952	4.830	0	1	GJAF	
C[C@@H]1CC=C2[C@H](CC[C@H](O)C2(C)C)[C@@]1(C)COc1ccc2ccc(=O)oc2c1	86052699	LTXNTWWWHIQHCN-NJYRPOOBSA-N	382.500	4.941	0	1	GJAF	biogenic
CC(=O)C[C@@H](C)c1ccc(OC2CN(c3cccc(OCC4CC4)c3)C2)cc1	96172968	AUYSURCDYSFYHE-QGZVFWFLSA-N	379.500	4.826	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2CC[C@@H]3CC[C@@H]1N(C/C2=C\c1ccc(-c2ccco2)cc1)C3	100813600	CYPOFYBINIXHML-XEYXDUOTSA-N	377.484	4.623	0	1	GJAF	
COCc1c(F)c(F)c(COC(=O)C[C@@H]2[C@@H](/C=C/Cl)C2(C)C)c(F)c1F	103215986	STWPCPAQNXEMBC-GKUNOOHESA-N	394.792	4.847	0	1	GJAF	
FC(F)(F)c1cc2[nH]c([C@@H]3COc4ccccc4O3)nc2cc1Br	116419495	TZVOHXQVINCEJJ-AWEZNQCLSA-N	399.166	4.857	0	1	GJAF	
COC(=O)[C@@H]1[C@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2CCCc1ccccc1	253635337	XFTMPSNNVZPRHJ-KAOXLYBCSA-N	381.491	4.568	0	1	GJAF	
O=C(NCCN1CCC(Cc2ccccc2)CC1)c1cc(Cl)cc(Cl)c1	473113436	HDKHKSGEUQDNGB-UHFFFAOYSA-N	391.342	4.678	0	1	GJAF	
O=S(=O)(Cc1ccccc1-c1nc2ccc3ncccc3c2[nH]1)c1ccccc1	586921157	DJQNSMVHNOQJPS-UHFFFAOYSA-N	399.475	4.752	0	1	GJAF	
Cc1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1C	586966533	PQUMKSKRCCGHTJ-UHFFFAOYSA-N	389.528	4.989	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2cc(Cl)c(F)cc2[nH]1	587167708	QSFVLOZCVMHWJR-MRXNPFEDSA-N	376.794	4.864	0	1	GJAF	
CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc5ncccc5c4[nH]3)c2)c1	587236496	WUUIIVJDPDTGGY-UHFFFAOYSA-N	392.462	4.729	0	1	GJAF	
COc1cc(Cl)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1OC(C)C	587375875	AHNCJZSJFWLZOC-KRWDZBQOSA-N	375.852	4.733	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cccc(SC(F)(F)F)c1)[C@@H](C2)C3=O	587424533	ZNWWXUPEOWQMLP-KBXCAEBGSA-N	380.387	4.970	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(F)cccc1Br)CC2=O	587465250	FYYAUSLPZDJASC-MRXNPFEDSA-N	379.225	4.953	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2ccc(-c3ccccc3)cc21	587488426	ZLVNUGKRGRBYIC-RUZDIDTESA-N	399.446	4.825	0	1	GJAF	
C[C@]1(CC(=O)Nc2ccc(F)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587502455	DRTYUELRHSHTIU-JOCHJYFZSA-N	385.410	4.596	0	1	GJAF	
C[C@]1(c2ccc(N)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587545830	POZQKTOFPPMIKI-WIYYLYMNSA-N	381.815	4.505	0	1	GJAF	
CCC[C@]1(c2ncccc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587585177	BNOBBAKEHAMFJU-CVDCTZTESA-N	375.424	4.753	0	1	GJAF	
CCc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O	587608619	MCCWVPLEYUPVOQ-NFBKMPQASA-N	376.408	4.537	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc2ccc(O)cc12	587608966	NNLVVVBRTSLRPF-QPPBQGQZSA-N	384.387	4.954	0	1	GJAF	
CCc1c(-c2cc(Br)ccc2F)[nH]c2ccc(S(C)(=O)=O)cc12	587650517	YUBBXMHZMMQNFY-UHFFFAOYSA-N	396.281	4.702	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1C(=S)Nc1ccc(Cl)cc1Cl	587654602	MDMIGLMKAYKLKP-UHFFFAOYSA-N	384.675	4.602	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3cc(Cl)c(N)cc32)N1	587702233	VZEMFZQFXXJSCK-YYSFKGJASA-N	395.703	4.548	0	1	GJAF	
CC[C@]1(C(F)(F)C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21	587708942	GMEFODYOQXEJPK-KRTXAFLBSA-N	390.165	4.925	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@@H](C)N=O)N1	587743858	YFZIXIRSLBGTEH-SEDUGSJDSA-N	377.257	4.521	0	1	GJAF	
CCC(=O)Oc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587811216	NLUMMEKEXOPRRY-JEOXALJRSA-N	392.268	4.527	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(c2)CCCO3)N1	587834247	KNAFJQGGSMPXHV-JEOXALJRSA-N	376.269	4.537	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2csc(C(C)(C)C)n2)N1	587849864	BLDPKEMCNLWNJS-VFZGTOFNSA-N	383.330	4.966	0	1	GJAF	
Cc1nc2scc(C)n2c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587853544	ACPYCNPYUIESEU-ANRSDYALSA-N	394.313	4.538	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(-c3cccs3)on2)N1	587856040	XNLOZBZVEHWRAT-XLFHBGCDSA-N	393.281	4.928	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3c(s2)CCC3)N1	587856500	IEPISWXPACJUNE-XTZNXHDOSA-N	380.326	4.936	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H](C)Oc1cccc(C)c1C	587870472	KKMFPFJMKQQFOG-MRXNPFEDSA-N	382.435	4.812	0	1	GJAF	
C[C@]1(c2ccncc2Br)c2ccsc2CCN1Cc1ccco1	962705097	JVKCQVUOCDYCED-SFHVURJKSA-N	389.318	4.820	0	1	GJAF	
CSc1ccc([C@]2(C3CCC3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1	963021456	HLWLEZOZRHVGQN-WNSKOXEYSA-N	378.541	4.506	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12C[C@H]1CC[C@H]2N(C(=O)OC(C)(C)C)C1	963235029	FIGSVWYONWFAAN-FQBFJXBRSA-N	384.564	4.958	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]21CC(C)(C)Cc2oc(C)c(C(C)=O)c21	963632614	GCJNILYSEKRWHL-YEBMWUKDSA-N	397.515	4.558	0	1	GJAF	
C[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(F)c(Cl)c1)c1ccccc1	1857580556	GBOJQLWUINHAMW-DIFFPNOSSA-N	378.856	4.600	0	1	GJAF	
CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]56CCC7(CCCC7)[C@@H]5C=CC[C@](C4)([C@@]36C)[C@@]12O	2356321852	ZJEMKRWYRTVJBG-ANQDRJMYSA-N	396.571	4.674	0	1	GJAF	
CC[C@H](C(=O)NC(C)(C)C)n1c(-c2cccc(NC(C)=O)c2)nc2ccccc21	95569187	ZGYZYMUNNURRGZ-LJQANCHMSA-N	392.503	4.528	0	3	GJAF	
CCOc1cccc(-c2onc(C(C)(C)C)c2C(=O)NCc2ccccc2)c1	776225	JOHALQVEUWUNDH-UHFFFAOYSA-N	378.472	4.968	0	1	GJAF	
CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCCOC	4310536	XQFCTWGMOSJTKB-RBUKOAKNSA-N	398.906	4.646	0	1	GJAF	
O=C(O)COc1cccc(/C=C/c2nnc(-c3ccccc3)n2-c2ccccc2)c1	13727503	MXKDEMYDRISYIG-CCEZHUSRSA-N	397.434	4.568	0	1	GJAF	
CN1CCCc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc21	13737854	BWZUHISSAMBGLB-UHFFFAOYSA-N	376.544	4.944	0	1	GJAF	
Cc1c(CCCN2CCN(c3ccc(F)cc3)CC2)c2cccc3c2n1CCC3	13740411	MYDNTERDEFPSGY-UHFFFAOYSA-N	391.534	4.790	0	1	GJAF	
O=c1cc(-c2ccccc2)oc2cc(OCCCCN3CCCCC3)cc(O)c12	28566052	WYFMWLOQWAVSBY-UHFFFAOYSA-N	393.483	4.811	0	1	GJAF	
COc1ccc2c(c1)[C@@H](CCNC(=O)c1ccc(OC(F)(F)F)cc1)CCC2	29040728	KWZZMMKLBJJZSM-OAHLLOKOSA-N	393.405	4.834	0	1	GJAF	
O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c(Br)cccc12	35087140	MGKBFRCDOSRSPK-UHFFFAOYSA-N	392.636	4.645	0	1	GJAF	
O=C(O)CCCSc1nc2cc(Cl)cnc2n1Cc1ccc(Cl)cc1	40639940	WPAJBLCFABJQPH-UHFFFAOYSA-N	396.299	4.743	0	1	GJAF	
CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccc(F)cc12	66099796	LNWFTUMYHCQEKY-UHFFFAOYSA-N	380.463	4.816	0	1	GJAF	
CC(C)Nc1cc(-c2[nH]c([S@@](=O)C(C)C)nc2-c2ccc(F)cc2)ccn1	71297095	LHMWWTJHYWIHMU-HHHXNRCGSA-N	386.496	4.614	0	1	GJAF	
COc1ccc([C@@H](O)c2nnc(Nc3cc(C(F)(F)F)ccc3F)s2)cc1	82078252	FEABICQTVSXBEO-CQSZACIVSA-N	399.369	4.530	0	1	GJAF	
C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)NCC3CCCCC3)c(-c3ccco3)n2)C1	82141969	VKDJIVCJXFQFPU-IAGOWNOFSA-N	396.535	4.529	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](C[C@@H](F)[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1	141079410	NCLAXUOMUSBCQQ-FHXJZBGTSA-N	385.523	4.541	0	1	GJAF	
CC(C)[C@@H](CN)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1	164952046	DBULRPQRUMLHAH-MRXNPFEDSA-N	378.497	4.814	0	1	GJAF	
COc1cc2c(C(C)C)[nH]c(=O)c(Cc3cnc4ccccc4c3)c2cc1OC	169703383	SWNUEMNOAPSWIO-UHFFFAOYSA-N	388.467	4.808	0	1	GJAF	
COc1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1	586984210	CUFTYLNOVCQASX-GOSISDBHSA-N	386.293	4.519	0	1	GJAF	
CCCn1cnc2cc(-c3nc4cccc(OC)c4[nH]3)cc(Br)c21	587003762	MJRYLRWEWKCDRA-UHFFFAOYSA-N	385.265	4.761	0	1	GJAF	
Cc1ccc(-c2nc(-c3nc4c(F)cnc(Br)c4[nH]3)cs2)o1	587015738	AHXMYOWRCWHJHJ-UHFFFAOYSA-N	379.214	4.551	0	1	GJAF	
CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc(O)cc3Cl)nc2c1	587054835	MITXNWAVAHDBNS-UHFFFAOYSA-N	395.640	4.528	0	1	GJAF	
FC(F)(F)Oc1cccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12	587075525	DOACNUMZTQMDMR-AWEZNQCLSA-N	381.741	4.732	0	1	GJAF	
Oc1nc(-c2ccc(Cl)cc2)ccc1-c1nc2cc3c(cc2[nH]1)OCCCO3	587076763	NFFUNLOUDQFNCY-UHFFFAOYSA-N	393.830	4.812	0	1	GJAF	
CCO/C=C(\C(=O)OCC)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587099005	WRPRGHRHIKOLDR-UYRXBGFRSA-N	387.435	4.695	0	1	GJAF	
CCOC(=O)Cc1c(-c2ccccn2)nc2cccc3c2c1-c1ccccc1C3=O	587106031	KKIGFPOKERMZNZ-UHFFFAOYSA-N	394.430	4.614	0	1	GJAF	
CC(C)Oc1ccc2nc(-c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](C)N4)[nH]c2c1	587122723	DBZRKNKYLWNJGD-BONVTDFDSA-N	379.386	4.521	0	1	GJAF	
COc1ccc(Cc2nc3cc(OC(C)C)c(Br)cc3[nH]2)c(F)c1	587148931	NBEVBCYKKANXQB-UHFFFAOYSA-N	393.256	4.851	0	1	GJAF	
COC(=O)c1ccc2nc(-c3ccc(-c4ccc(OC)cc4F)cc3F)[nH]c2c1	587153403	ZNAYAWHZAPZHBP-UHFFFAOYSA-N	394.377	4.970	0	1	GJAF	
COc1c(F)cccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335450	QXUMSZVXJCFRQN-NZQKXSOJSA-N	396.389	4.953	0	1	GJAF	
CCOC(=O)C[C@]1(c2ccc3ccccc3c2)CC(=O)c2cc(C)cc(N)c2O1	587398250	DDGCKDRMDVBWTM-DEOSSOPVSA-N	389.451	4.544	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(OC)c(SC)cc1OC)CC2=O	587493558	RZXWICICUBAQMG-SFHVURJKSA-N	388.485	4.790	0	1	GJAF	
Cc1ccc(NC(=O)C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1	587511773	NKWIOQJCRMJXAY-DEOSSOPVSA-N	377.484	4.935	0	1	GJAF	
CCOC(=O)[C@@H](c1ccccc1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587521362	CQUWMWWZIQOOJW-QPPBQGQZSA-N	378.468	4.636	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)cc2)(C2CC2)N1	587728536	ATIGJVCHHGBUIZ-WLRWDXFRSA-N	378.260	4.915	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2csc(C(C)(C)C)n2)N1	587849860	BLDPKEMCNLWNJS-PSLIRLAXSA-N	383.330	4.966	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=S)Nc1ccc(Cl)cc1	587872130	HXESBSIGASHBKJ-UHFFFAOYSA-N	375.856	4.986	0	1	GJAF	
COc1cc(C2(c3nc4cc(Br)c(F)cc4[nH]3)CC2)ccc1C	587928113	YMSCQKHYHIRWRQ-UHFFFAOYSA-N	375.241	4.861	0	1	GJAF	
COc1ccc([C@]2(/C=C\N(C)C)NCCc3cc(-c4ccccc4)ccc32)cc1	962661750	DKBOXBVRMFTSNO-LSXFBCNXSA-N	384.523	4.827	0	1	GJAF	
C[C@@]1(c2ccc(-c3ccccc3)o2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962768850	RREPIFGJRRGAGD-LAUBAEHRSA-N	385.385	4.856	0	1	GJAF	
O=C(N[C@@H](Cc1ccccc1)Cn1ccnc1)c1ccc(-c2ccccc2)c(F)c1	1857549132	ARKRPDALAGZHSY-QFIPXVFZSA-N	399.469	4.731	0	1	GJAF	
CC(=O)N(CC1CCCCC1)CC1CCN(Cc2ccc(Cl)cc2)CC1	1857656368	FXNYGXLDWBGWOW-UHFFFAOYSA-N	376.972	4.981	0	1	GJAF	
COC(=O)[C@@]12CCCC(C)(C)[C@@H]1CCc1cc(C(C)C)c(OC(C)=O)c(O)c12	2356466051	QHQJOIGZOQLWMO-SBUREZEXSA-N	388.504	4.624	0	1	GJAF	
C[C@]1(C(=O)Nc2ccc(F)c(Cl)c2)Cc2c(-c3ccccc3)ccnc2O1	61908258	NKMVJFTUUVHIAD-OAQYLSRUSA-N	382.822	4.873	0	3	GJAF	
Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)N3CCCC[C@@H]3C)sc2n1	2924621	UKLKLJSARQALQW-AWEZNQCLSA-N	386.565	4.559	0	1	GJAF	
COc1c(C)c(O)c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1	6068730	AJLNIEILVUYJPG-UHFFFAOYSA-N	392.451	4.527	0	1	GJAF	biogenic
CCCCC1=NC(C)(C)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1	13833556	UCZAVAIIJNHGIP-UHFFFAOYSA-N	378.472	4.761	0	1	GJAF	
Cc1ccc([S@@](=O)(=NC(=O)Nc2ccc(Cl)cc2)NCC(C)C)cc1	25980019	YICDKFNKEUYUKI-VWLOTQADSA-N	379.913	4.868	0	1	GJAF	
CCS(=O)(=O)N(Cc1cccnc1)c1ccc([C@@H](C)c2ccccc2)cc1	26835427	XTIIGIHYYHNDQE-SFHVURJKSA-N	380.513	4.590	0	1	GJAF	
COC(=O)[C@@H]1[C@H](c2ccc(-c3ccc(Cl)s3)cc2)C[C@@H]2CC[C@H]1N2C	36271320	KCLFVYJVMWCHLK-YIOZNXECSA-N	375.921	4.808	0	1	GJAF	
COc1ccccc1-c1[nH]c(-c2ccc([S@](C)=O)cc2)nc1-c1ccncc1	38143319	ROAOFVSYNRSELZ-MUUNZHRXSA-N	389.480	4.552	0	1	GJAF	
CC(C)(C)Nc1nccc([C@H]2CCCN(CCc3c[nH]c4ccccc34)C2)n1	40915264	NLLLUHBDEUGOQZ-SFHVURJKSA-N	377.536	4.590	0	1	GJAF	in-vitro
O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(F)cc1	43120330	NWDICHVILZDZKJ-UHFFFAOYSA-N	390.486	4.965	0	1	GJAF	
CCC[C@H]1CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]12C	72283418	NRQZQKJDFALFDI-FYIGHOIKSA-N	377.550	4.541	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2ccccc2)n1	82132279	HZBLKZCKIXYOJL-YLJYHZDGSA-N	380.536	4.544	0	1	GJAF	
Cc1cccc(-c2sc(NCc3ccccc3)nc2-c2ccc3ncnn3c2)n1	84738674	NWKVJLWADKJMIM-UHFFFAOYSA-N	398.495	4.835	0	1	GJAF	
O=C(Nc1cccc(Cl)c1)NC1C[C@H]2CC[C@H](C1)N2Cc1cccs1	101921328	ZXBUYKRBLJKKDZ-IAGOWNOFSA-N	375.925	4.719	0	1	GJAF	
C[C@@H](NC(=O)C1(Cl)CC(Cl)(Cl)C1)c1ccc(Br)cc1	103205770	WZKWCDRSJRDLPR-MRVPVSSYSA-N	385.516	4.572	0	1	GJAF	
CCC[C@@H](OC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)P(=O)(OC)OC	103212397	PVCRHHDYWIOISS-HZMBPMFUSA-N	399.207	4.916	0	1	GJAF	
Nc1ncnc2c1sc1cc(-c3cccc(NC(=O)N4CCCC4)c3)ccc12	203676691	NXEVMWHFSSQBGY-UHFFFAOYSA-N	389.484	4.721	0	1	GJAF	
CC(=O)c1ccc(-c2cccc(-c3nc4cnc(C(F)(F)F)[nH]c-4n3)c2)cc1	586881009	RIVANTJEYAPACW-UHFFFAOYSA-N	382.345	4.860	0	1	GJAF	
CC1(C)COc2c(-c3nc4cccc(I)c4[nH]3)cccc21	586911692	LCMIOXVJEUGULN-UHFFFAOYSA-N	390.224	4.505	0	1	GJAF	
CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cc(Cl)ncc4[nH]3)c2C1	587031579	IVOQIDLXDRFGBC-UHFFFAOYSA-N	390.896	4.633	0	1	GJAF	
COc1cc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc(Cl)c1OCC(C)C	587045673	BNKAWMYHMNSYNM-UHFFFAOYSA-N	386.839	4.509	0	1	GJAF	
C[C@H](c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)n1cc(Cl)cn1	587078889	COJRAOGPLQPMFG-ZCFIWIBFSA-N	393.594	4.803	0	1	GJAF	
CCCCCOc1cc2nc(-c3c(N)cccc3O)[nH]c2cc1Br	587250459	PEVDPDIFRWRYPK-UHFFFAOYSA-N	390.281	4.849	0	1	GJAF	
Cc1c[nH]c2c1[C@@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587343395	BVRSYFIMFSOCNG-FYYLOGMGSA-N	377.415	4.759	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3ccncc32)[C@@H]1c1ccc(F)cc1	587348141	QQPSSQVNXMPJKR-FYYLOGMGSA-N	375.399	4.517	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(OC(=O)c3cccs3)c1)O2	587414819	WDPSSMDYYKWSGQ-SFHVURJKSA-N	379.437	4.564	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C)cc(Br)c1O)CC2=O	587457405	YOPJCMBBUIYHSL-KRWDZBQOSA-N	391.261	4.828	0	1	GJAF	
CC(C)[C@@H](CNC(=O)OC(C)(C)C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587511340	JXYZPQIBDMNSQF-UYAOXDASSA-N	387.520	4.696	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1nc(Cl)ccc1Cl	587552505	RZWBPEFWSUGJDG-KXBFYZLASA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCc1c2[nH]c2ccccc12	587590202	RUIMVXTXMMQQQZ-RDPSFJRHSA-N	383.403	4.677	0	1	GJAF	
CCOc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OC	587597286	QNOXZADHYKSYBW-XXBNENTESA-N	392.407	4.502	0	1	GJAF	
CCOC(=O)c1[nH]c2cc(F)ccc2c1C(=O)c1cccc(C(F)(F)F)c1	587633490	DVRPAQJWSOYIQK-UHFFFAOYSA-N	379.309	4.734	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3c(cc2Cl)OCO3)N1	587697188	MELHAAQCHLJZRS-WNWIJWBNSA-N	398.659	4.594	0	1	GJAF	
COc1cccc2c1C[C@]1(CC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587807641	KXEVDBUJKQEFRT-YUNKPMOVSA-N	390.296	4.515	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CO[C@@H](C)c2ccccc2)N1	587812935	SMUJMHVYDSJPHF-WTOJCKNJSA-N	378.285	4.941	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(Cl)ccc1O	587861096	MXDIXPSQVBLEJJ-UHFFFAOYSA-N	396.752	4.625	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cccc(OC)c4[nH]3)c(O)c2)cc1OC	587926536	IQMFEEVPZOYLNX-UHFFFAOYSA-N	376.412	4.628	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4ccc(F)c(F)c4[nH]3)c(O)c2)cc1OC	587927578	RLELKSADHFEYPA-UHFFFAOYSA-N	382.366	4.898	0	1	GJAF	
CC[C@@H](C)n1nc(C)c(Cl)c1[C@@H]1NCCc2cnc3c(OC)cccc3c21	963046248	IWEYKGFQRQPXBX-MPBGBICISA-N	384.911	4.608	0	1	GJAF	
O=C(O)c1cc(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n(-c2ccccc2)n1	1772638929	KGTRQTZLCGHSIO-UHFFFAOYSA-N	395.422	4.857	0	1	GJAF	
Cc1noc(C)c1Cn1c(=O)nc(-c2ccccc2)c2c3c(sc21)CCCC3	1857534795	OOVVCUFWEBVEJT-UHFFFAOYSA-N	391.496	4.657	0	1	GJAF	
CN1CCN([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1	1857618910	NXYAUMBWXZECSU-JOCHJYFZSA-N	395.591	4.719	0	1	GJAF	
CC(C)c1ccc(CC(=O)N[C@H](C)c2ccn(Cc3ccc(F)c(F)c3)n2)cc1	1857646117	HOGFUDSYCIPQTO-MRXNPFEDSA-N	397.469	4.753	0	1	GJAF	
CO[C@@H]1CCCc2nc(Nc3ccc(I)cc3)sc21	1857654401	WTGSGCGWUCKPAI-GFCCVEGCSA-N	386.258	4.515	0	1	GJAF	
CC(C)=CC[C@@H](O)C(C)=CCOc1ccc(CCNC(=O)c2ccccc2)cc1	2356659462	FDTDKBQVKSHHIE-XMMPIXPASA-N	393.527	4.701	0	1	GJAF	
COC[C@@H]1CCCCN1C(=O)c1ccc2oc(CCCc3ccccc3)nc2c1	12702821	JXXAXBSNOJUDFU-FQEVSTJZSA-N	392.499	4.644	0	3	GJAF	
COc1ccccc1Cc1c(-c2ccc(OC)c(OC)c2)nc2ccc(C)cn12	72136842	RMMJACIKENJJPT-UHFFFAOYSA-N	388.467	4.926	0	3	GJAF	
CC(C)CCNC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1	2951116	XOOKTDUBGODRNY-UHFFFAOYSA-N	375.428	4.926	0	1	GJAF	
CCN(CC)c1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2n1	13582035	OLCJBSCNDOMECB-UHFFFAOYSA-N	380.883	4.829	0	1	GJAF	
O=c1cc(N2CCOCC2)oc2c(-c3ccccc3-c3ccccc3)cccc12	13677210	VKLCRMQPVMPSKE-UHFFFAOYSA-N	383.447	4.964	0	1	GJAF	in-vivo
COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3cccc(C)c3)CC1)C2	13744625	QBOHSSFTEGRUFM-NRFANRHFSA-N	393.527	4.670	0	1	GJAF	
C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)C[C@@H]1O	13809518	AGCJLQXQEHSKOS-UIAACRFSSA-N	386.455	4.510	0	1	GJAF	
C[C@@H](Cc1cccc2ccc(O)cc12)NC(=O)c1ccc(OC(F)(F)F)cc1	29040751	PZFVQPWCIVVTNP-ZDUSSCGKSA-N	389.373	4.805	0	1	GJAF	
CCSC(=S)SCC(=O)c1ccc(CNC(=O)c2ccccc2)cc1	40934060	PYMUGRVCGWSHJJ-UHFFFAOYSA-N	389.567	4.571	0	1	GJAF	
COc1cc(Nc2cncc(Oc3cccc(Cl)c3)n2)cc(OC)c1OC	40938887	CVFYZDYNJAMFFV-UHFFFAOYSA-N	387.823	4.692	0	1	GJAF	
COc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2F)CC1	96910025	SQRSNRRQWFPEGF-UHFFFAOYSA-N	376.475	4.824	0	1	GJAF	
O=c1cc(-c2ccccc2)[nH]c2c(-c3ccccc3)c(Cc3ccccc3)nn12	109970786	SNTILYGOIGSXJU-UHFFFAOYSA-N	377.447	4.947	0	1	GJAF	
CC(=O)OC/C(=C\CC/C(C)=C/CO)CCC[C@H](CCC=C(C)C)C(=O)O	238771091	AUMDPBYYQXKEIR-SHSHLIPNSA-N	380.525	4.812	0	1	GJAF	
CCOc1ccc(C[C@@H]2CN3C(=NC[C@@H]3CC)N2CC[C@@H]2C[C@H]3CC[C@H]2C3)cc1	299811700	SLKULTFZRRHDRE-USWKJHDZSA-N	395.591	4.589	0	1	GJAF	
CCCCCOc1cc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2cc1Br	586898702	JVYJFRQOZSIBSL-BETUJISGSA-N	381.314	4.913	0	1	GJAF	
Cc1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1	586967168	YLZJLRWXLRPDHJ-UHFFFAOYSA-N	375.501	4.681	0	1	GJAF	
Fc1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1F	587002014	RONBNUJGHKBQKJ-RJRFIUFISA-N	393.187	4.545	0	1	GJAF	
N[C@H](Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)c1ccccc1Cl	587056990	MVACNJDVENDGQB-GOSISDBHSA-N	375.859	4.690	0	1	GJAF	
COC(=O)c1cc(-c2nc3c(C)ccc4c3c(c2C)-c2ccccc2C4=O)cn1C	587098188	OFTJXAQZCKPFMI-UHFFFAOYSA-N	396.446	4.855	0	1	GJAF	
FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2cc(Cl)nc(Cl)c2[nH]1	587120189	BUNHOPMSRQNLEB-UHFFFAOYSA-N	390.074	4.692	0	1	GJAF	
CC1(C)Cc2occ(C(=O)O)c2[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587531803	HJLVIOSWBCJLLK-QHCPKHFHSA-N	380.440	4.690	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(Br)c1	587540557	PHGAACWPOOVDAM-PXNSSMCTSA-N	397.224	4.858	0	1	GJAF	
CCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2c(C(=O)O)cccc12	587638534	YZPDWDQJRBTZIY-UHFFFAOYSA-N	377.318	4.729	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)cc2)N1	587677086	GJXMMXLUOIZJCV-ABKXIKBNSA-N	399.101	4.974	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(Cl)cn1	587865400	YJZFBSJSMGJCNS-UHFFFAOYSA-N	395.768	4.705	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1ccc3oc(C(C)=O)cc3c1)N(C)[C@H](C)C2	962643523	XLHQESKGQWRLHY-MCMMXHMISA-N	379.456	4.618	0	1	GJAF	
Cn1nc(-c2ccccc2)cc1[C@@H]1c2cccc(F)c2CCN1[C@H]1CCSC1	962718280	XVASUTHDWJJAKL-SBUREZEXSA-N	393.531	4.679	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(CNC(=O)OC(C)(C)C)o2)N1	962944990	IKSCZALETYYZTJ-SZNDQCEHSA-N	395.503	4.799	0	1	GJAF	
CSc1ccc([C@@]2(C3CCC3)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1	963021451	HLWLEZOZRHVGQN-IQMFZBJNSA-N	378.541	4.506	0	1	GJAF	
Fc1cccc2c1[C@@H](c1ccc(Cl)c(Br)n1)N1CCC[C@@H]1C2	963093393	BOBOZMVUZKNZGI-BDJLRTHQSA-N	381.676	4.747	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(C(=O)OCC)c1c(C)[nH]c2ccccc12	963234748	VQQJVFLIVYRLAP-SSOJOUAXSA-N	390.527	4.940	0	1	GJAF	
COC(=O)[C@@H](c1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nc2ccccc12	26819631	JHTFPOOWJFSFAY-DEOSSOPVSA-N	397.430	4.935	0	1	GJAF	
O[C@@H]1C(Cl)=CC=C([C@@H](c2ccc(Cl)cc2)C(Cl)(Cl)Cl)[C@H]1O	33727128	GSABQSGIWIDCHM-JHJVBQTASA-N	388.505	4.578	0	1	GJAF	in-vitro
Cc1cc(C)c2cc3c(N)c(C(=O)Nc4ccc5c(c4)OCO5)sc3nc2c1	39980773	ATCHLVWEELNULN-UHFFFAOYSA-N	391.452	4.630	0	1	GJAF	
O=S(=O)(Nc1cccc(OCc2csc3ccccc23)c1)C(F)(F)F	40505098	RCRKOKGMSOEHLX-UHFFFAOYSA-N	387.404	4.742	0	1	GJAF	
O=C(C[C@H](C(=O)Nc1ccccc1)N1CCCCC1)c1ccc2c(c1)CCCC2	45365195	FSCZFBMLFOGLPT-HSZRJFAPSA-N	390.527	4.631	0	1	GJAF	
FC(F)(F)c1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl	71335112	QJINYNWZQZSLNQ-UHFFFAOYSA-N	388.180	4.600	0	1	GJAF	
c1ccc(CN2CC[C@@H](NCc3coc(-c4cccc5ccccc45)n3)C2)cc1	72184114	LIKMTPDWEJETCR-OAQYLSRUSA-N	383.495	4.859	0	1	GJAF	
O=C1[C@@H](CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1	73279387	MHQPBUWHSSMQHF-OAQYLSRUSA-N	385.507	4.620	0	1	GJAF	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccccc45)[C@H]3C=C12	82051844	FSEYAUDZMFDGST-QYJPMJPVSA-N	392.543	4.614	0	1	GJAF	
CCCCCCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1	96273314	DYKMXTWELNAWLX-UHFFFAOYSA-N	396.439	4.896	0	1	GJAF	
Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2ccncc2F)s1	142662917	PVUOYXVOPFAWHK-UHFFFAOYSA-N	378.432	4.602	0	1	GJAF	
O=C1CCC[C@H](c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)CC1	586883257	APELJTOHKDRSJR-QMMMGPOBSA-N	375.188	4.961	0	1	GJAF	
N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2ccc(Cl)cc2[nH]1	587004012	UUBSCKAAZLJYPV-ZDUSSCGKSA-N	389.684	4.703	0	1	GJAF	
CCC[C@]1(c2c(C)n[nH]c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587346801	NKBPTJVBLOCMQV-JTHBVZDNSA-N	394.446	4.926	0	1	GJAF	
CCC1(CC)[C@H](OC)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587353518	QWWZRZDQUXPGJV-TXTKFYIRSA-N	384.447	4.854	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccccc1-c1cccc(C(=O)O)c1)O2	587407325	IFIIHYRXZAUMFH-XMMPIXPASA-N	387.435	4.823	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(Cl)ccc1Br)[C@@H](C2)C3=O	587412194	HWYJZAYVYIVWPM-YVEFUNNKSA-N	379.637	4.600	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc4ccccc4n1)[C@@H](C2)C3=O	587437317	XSMFTGCTFYWZOR-FNZWTVRRSA-N	393.442	4.935	0	1	GJAF	
CC[C@]1(c2cc(F)c(O)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587553318	AHQWSXOPCYSGAR-PGRDOPGGSA-N	398.361	4.643	0	1	GJAF	
Cc1c(F)cccc1CC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587555258	GCYJHTXOVMZAMN-PZJWPPBQSA-N	378.399	4.803	0	1	GJAF	
Cc1ccc(C)c2c1OCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587613481	YEIFSHHIVKZOGD-HYBUGGRVSA-N	388.419	4.649	0	1	GJAF	
CSc1ccccc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587613612	OCPNAESBAPNJDY-SIKLNZKXSA-N	378.449	4.991	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(=O)O)cc2Cl)N1	587691970	FKLREMWJIRDHNP-VPTHRUTESA-N	398.659	4.563	0	1	GJAF	
COc1cc(F)ccc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587728410	SBCPIQHSPRZNQE-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ncc(F)cc2Cl)N1	587729321	HDDMZBFVEFDLNS-ZKANADHPSA-N	387.655	4.573	0	1	GJAF	
CCn1ncc([C@@]2(C(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587763273	ITOUBDOQTVNWIQ-BUXKBTBVSA-N	394.332	4.547	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]nc2C2CCCCC2)N1	587799804	YSBVSZGATYBWMP-WLRWDXFRSA-N	392.316	4.983	0	1	GJAF	
CC(=O)[C@H](c1ccccc1)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587813206	NELKTEYECJMGIC-WYAVIUHXSA-N	390.296	4.710	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C(=O)C3CC3)c2)N1	587815865	QTPFWWNIYIAJCB-WLRWDXFRSA-N	388.280	4.805	0	1	GJAF	
COc1ccc([C@@H](O)[C@H](C)c2nc3cccc(OCc4ccccc4)c3[nH]2)cc1	587934370	CUFFIGPEQGUHDC-HJPURHCSSA-N	388.467	4.988	0	1	GJAF	
COC(=O)c1ccc2nc([C@H](C)c3ccc4cc(OC)ccc4c3)[nH]c2c1OC	587935105	PIHARMMDJOPITR-CYBMUJFWSA-N	390.439	4.672	0	1	GJAF	
Brc1ccc2c(c1)[C@H](c1cccnc1-c1ccco1)NC1(CC1)C2	961327777	VCNFDCYLRBEJSS-SFHVURJKSA-N	381.273	4.872	0	1	GJAF	
CNc1ccccc1[C@@]1(C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962647969	VTGSLZUINUCLEX-ATIYNZHBSA-N	383.539	4.739	0	1	GJAF	
COc1cc2ncnc(N3CCCc4ccccc43)c2cc1NC(=O)C=C(C)C	1857749731	FQFOFARHGBZWNJ-UHFFFAOYSA-N	388.471	4.627	0	1	GJAF	
COc1c(C)c(OCC=C(C)CCC=C(C)C)cc2c1C(=O)N(CCO)[C@H]2C	2356644481	IDKSCTLOZOTDPO-SFHVURJKSA-N	387.520	4.584	0	1	GJAF	
Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(F)cc3)nc2n1	95599344	UIBUITSVFVGRKQ-UHFFFAOYSA-N	390.418	4.667	0	3	GJAF	
CCN1CCc2c(sc(NC(=O)C(C)C)c2C(=O)c2ccccc2Cl)C1	3964030	JFENDDMFXFFDNU-UHFFFAOYSA-N	390.936	4.605	0	1	GJAF	
N=C(N)c1ccc(Oc2ccc(/C=C/c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1	5785413	YKVHMCUFFLUYBW-UNXLUWIOSA-N	395.466	4.699	0	1	GJAF	
CC(C)(C)OC(=O)N1CCN(c2c3c(nc4ccccc24)CCCCC3)CC1	13533629	ZVFSRULHQKLQJB-UHFFFAOYSA-N	381.520	4.561	0	1	GJAF	
CS[C@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1C(=O)O	13677460	GWLCCOWVBUEMSV-OAHLLOKOSA-N	384.284	4.604	0	1	GJAF	
CCOC(=O)OC[C@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(F)cc1C	13783044	JLORJGVBMNPFGV-PCCBWWKXSA-N	386.419	4.751	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@@H]1CC(C(C)C)=CC[C@]1(C)O2	15210070	UKSGQAYAOWHWML-WNSKOXEYSA-N	386.488	4.825	0	1	GJAF	biogenic
O=C(CCCN1CCN(c2ccccc2Cl)CC1)Nc1ccc(Cl)cc1	28646930	BERGKJMYSFCRGS-UHFFFAOYSA-N	392.330	4.534	0	1	GJAF	
CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CON(C)[C@@H]14	40380069	UCPJSTWEGPKIPY-LMHUPKCESA-N	389.580	4.824	0	1	GJAF	
O=S(=O)(Nc1cccc(OCc2ccc3ccccc3c2)c1)C(F)(F)F	40641386	SWFUJGWYMSQWDT-UHFFFAOYSA-N	381.375	4.680	0	1	GJAF	
O=C(c1cnc2ccccc2c1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21	71317624	FWIPTNXNKAKQSL-NMVJMZGASA-N	386.495	4.527	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2ccccc2F)n1	82150541	RSTMWNUQQSBDGD-JXFKEZNVSA-N	398.526	4.683	0	1	GJAF	
CN(C(=O)c1cnc(NCC2CC2)nc1-c1ccccc1F)C1CCCCC1	82151421	CHBOYIAZZSOLSB-UHFFFAOYSA-N	382.483	4.509	0	1	GJAF	
CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccn2cncc2c1	96284216	XHDKJGIOKHXSGM-SFHVURJKSA-N	376.485	4.588	0	1	GJAF	
Cc1ccc(-c2noc(CCCCCCC(=O)Nc3ccccc3N)n2)cc1	138048490	QOKAHFFPOVFSKD-UHFFFAOYSA-N	378.476	4.759	0	1	GJAF	
O=C(Nc1ccc(-c2cn(CC3CCCC3)nn2)cc1)N1Cc2ccccc2C1	166900484	CZVJMLSNVDTQEG-UHFFFAOYSA-N	387.487	4.683	0	1	GJAF	
COc1cccc(-c2cc3n(C)c(=O)c4ccc(-c5ccccc5)cc4n3n2)c1	169350937	IIONECRBANEPBZ-UHFFFAOYSA-N	381.435	4.529	0	1	GJAF	
COc1cccc2c(NCc3ccccc3)nc([C@H]3CNc4ccccc43)nc12	219002853	VURNJBUQWDHKKZ-IBGZPJMESA-N	382.467	4.808	0	1	GJAF	
COc1cc(-c2coc3c4c(ccc3c2=O)OC(C)(C)C=C4)cc(OC)c1OC	299839774	UCJYXLUCAADRAV-UHFFFAOYSA-N	394.423	4.670	0	1	GJAF	
CCCOc1cc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2cc1Br	586903520	PSZLAUYOTBREJN-DYVFJYSZSA-N	387.277	4.683	0	1	GJAF	
Fc1cc(C(F)(F)F)c2nc(-c3cccn4c(Br)cnc34)[nH]c2c1	587006539	FXUOSHAHLXALMY-UHFFFAOYSA-N	399.145	4.798	0	1	GJAF	
COc1cc(/C=C\c2nc3ccnc(OC)c3[nH]2)cc(Cl)c1OCC(C)C	587046827	MXMJZZFNZUQJFI-WAYWQWQTSA-N	387.867	4.834	0	1	GJAF	
Cc1csc([C@@](O)(Cc2nc3cc(Cl)c(Cl)cc3[nH]2)C(F)(F)F)n1	587093362	CZNHBHSQDXWPPS-ZDUSSCGKSA-N	396.221	4.627	0	1	GJAF	
Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(Cl)c(C)c3[nH]2)cc1	587244922	PKUPQFPLYMTDDZ-UHFFFAOYSA-N	380.835	4.664	0	1	GJAF	
CCn1ncc([C@]2(CC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587338341	CETXWXLNCKGVMS-GGAORHGYSA-N	394.446	4.721	0	1	GJAF	
CC[C@]1(c2cccc(N)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339715	UQTIERPXQOMVPC-JTHBVZDNSA-N	377.415	4.778	0	1	GJAF	
C[C@@]1(COCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587354480	UTBAMMFTYHBNNP-UPVQGACJSA-N	392.426	4.866	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3ccc(Br)cc3n1)O2	587372632	QDVONHQDJKIGPL-GOSISDBHSA-N	383.245	4.594	0	1	GJAF	
COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1COc1ccccc1	587401770	YHBIMJNGRPCCKM-HSZRJFAPSA-N	389.451	4.871	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4ccccc4)c(F)c1)[C@@H](C2)C3=O	587425261	AVLGCCQFVDKCGC-UUOWRZLLSA-N	390.410	4.902	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](C(Cc1ccccc1)Cc1ccccc1)[C@@H](C2)C3=O	587446362	VWAGPEAIJXORCO-BKMJKUGQSA-N	384.475	4.913	0	1	GJAF	
O=C1C[C@H](c2cnn(-c3ccc(Cl)cc3)n2)Oc2c1ccc1c2CCCC1	587499371	IOJXXRIHZJRKSA-HXUWFJFHSA-N	379.847	4.506	0	1	GJAF	
CC(C)(C)OC(=O)N1CC2(CC([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)C2)C1	587518117	AZWLGWKRTZIPOD-HXUWFJFHSA-N	397.515	4.546	0	1	GJAF	
Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(F)ccc21	587571890	SDZPWBGQYODNCG-OFNKIYASSA-N	389.382	4.726	0	1	GJAF	
CCN(CC)c1ccc(-c2nn(C3CCCC3)c(=O)c3ccccc23)c(O)c1	587665570	SIESGDSFCQGZAE-UHFFFAOYSA-N	377.488	4.730	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)nc3ccccn23)N1	587706942	STXWSYSSMSYVNO-RFAUZJTJSA-N	394.675	4.513	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cnccn3)cc2)N1	587772709	GFTSDWMVYFQGNA-FKIZINRSSA-N	398.279	4.669	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nc3ccccc3o2)N1	587776504	DJZWGJYXCKEKFK-MGNBDDOMSA-N	375.241	4.527	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]nc2-c2ccccc2)N1	587795813	OQBKXUZJFNZKGU-WLRWDXFRSA-N	386.268	4.602	0	1	GJAF	
COc1cccc([C@]2(C3CC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587804981	CDSSFGSNPBRGNR-YUNKPMOVSA-N	390.296	4.785	0	1	GJAF	
CC[C@@]1(c2ccc(O)cc2C)N[C@H](C)Cc2cc(Br)c(F)cc21	587834598	SMCZZENYVZNROP-BLVKFPJESA-N	378.285	4.790	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C\N(C)C)(c2cccs2)N1	587845826	GGYRXSALEGCLNH-CEUZUUCHSA-N	395.341	4.503	0	1	GJAF	
CCSc1ccc([C@]2(CCCC(=O)O)NCCc3cc(C)c(F)cc32)cc1	962296273	FWOKKGGHKIXAHA-QFIPXVFZSA-N	387.520	4.890	0	1	GJAF	
CCCC[C@@]1(CCCC(=O)O)c2cccc(F)c2CCN1[C@@H]1CCSC1	962719571	VYJYUQKHOHCAQN-IIBYNOLFSA-N	379.541	4.830	0	1	GJAF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](CCc2cccc(F)c2)(C2CCCC2)N1	962918639	JAOPIFCITJWZPX-JTHBVZDNSA-N	385.454	4.582	0	1	GJAF	
Fc1ccc([C@]2(Cc3ccncc3)c3c(F)cccc3C[C@H]3CCCN32)cc1	963096040	FMVICOOBOZXJCY-ZJSXRUAMSA-N	376.450	4.867	0	1	GJAF	
c1cc2[nH]c(-c3ccsc3)cc2c(Nc2ccc(N3CCOCC3)cc2)n1	1857594268	QKEUSOFDDCTUSB-UHFFFAOYSA-N	376.485	4.872	0	1	GJAF	
CC[C@@H]1CN(Cc2ccccc2)c2cc(C3=CCOCC3)ccc2N1C(C)=O	1857643080	GCSCACLBOGUWRG-JOCHJYFZSA-N	376.500	4.642	0	1	GJAF	
CCN=c1cc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2OC)cc[nH]1	1857649936	LQGANJAQRPPBIR-UHFFFAOYSA-N	396.878	4.908	0	1	GJAF	
Cc1cc(O)cc2c1[C@@H](c1ccc(F)cc1)C[C@@]1(CC(C)(C)N=C(S)N1)O2	13556613	YEAWPNXMKIQDLX-IERDGZPVSA-N	386.492	4.508	0	3	GJAF	
COc1ccc(-c2noc(-c3ccccc3OC)c2C(=O)NCCC(C)C)cc1	774490	KKJUHJDXCYIIOM-UHFFFAOYSA-N	394.471	4.802	0	1	GJAF	
CCCN(CCC)c1c(F)c(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12	13583124	KIXFJYQVZDZLCL-UHFFFAOYSA-N	398.530	4.548	0	1	GJAF	
CN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1	22937848	RVTSEJPJOSUHFO-QUCCMNQESA-N	378.413	4.669	0	1	GJAF	
c1ccc(-c2cc(OCCCCCn3cnnn3)nc(-c3ccccc3)c2)cc1	27438334	YNDASJVJMVZJLN-UHFFFAOYSA-N	385.471	4.651	0	1	GJAF	
Clc1cccc(Cl)c1Cn1ccnc1C[C@H]1COc2ccccc2O1	27740072	QNOHADMIEBVENG-ZDUSSCGKSA-N	375.255	4.621	0	1	GJAF	
Cc1[nH]c2ccc(OC(F)(F)F)cc2c1Cc1cccc(O[C@@H](C)C(=O)O)c1	28472896	HFBRNUKKUIGLMR-LBPRGKRZSA-N	393.361	4.818	0	1	GJAF	
CCC1=C(c2ccccc2)c2ccc(OC[C@@H](O)CO)cc2Oc2ccccc21	33889739	ACPUAKGHNFCYOH-SFHVURJKSA-N	388.463	4.893	0	1	GJAF	
CCCN(CC1CC1)C(=O)c1c(C)nc2n1CCCN2c1c(C)cc(C)cc1C	49047366	PYVJFPOLHAOSIW-UHFFFAOYSA-N	394.563	4.921	0	1	GJAF	
COc1ccc(Oc2c(Cl)cnn(-c3cccc4c3CCCC4)c2=O)cc1	66148854	JWGSOGSDSRIDSJ-UHFFFAOYSA-N	382.847	4.566	0	1	GJAF	
CCC(CC)c1nc2c(NCc3cccs3)ncnc2n1C[C@H]1CCCO1	82178155	PHLZGMDQNUXSHA-OAHLLOKOSA-N	385.537	4.583	0	1	GJAF	
CCCCNC(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccccc1	82214621	JMUIBRLCCXATKH-UHFFFAOYSA-N	394.906	4.939	0	1	GJAF	
Cn1cc(-c2cc(Cn3cccn3)ccc2Oc2ccccc2)c2cc[nH]c2c1=O	146728790	BHKWHTCFBHLJLR-UHFFFAOYSA-N	396.450	4.571	0	1	GJAF	
CCCCOc1cccc2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)oc12	211053069	AYRVGOBUOADVRT-UHFFFAOYSA-N	395.499	4.671	0	1	GJAF	
O=C(O)CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1ccc(Cl)cc1	299825831	GBHJMGKNHMNBFT-UHFFFAOYSA-N	395.842	4.859	0	1	GJAF	
Cc1ccccc1NC(=S)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21	504367083	VRLCIZMQEFOIJA-LGGPRVQUSA-N	381.589	4.587	0	1	GJAF	biogenic
CC(C)Oc1cc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2cc1Br	586887061	SHXZIYGGJMZEAF-FRRDWIJNSA-N	389.293	4.751	0	1	GJAF	
CCCc1sc(=N)[nH]c1-c1nc2cc(OC(C)C)c(Br)cc2[nH]1	587013349	LOGZZXMLSUIBRU-UHFFFAOYSA-N	395.326	4.601	0	1	GJAF	
O=C(Nc1ccccc1)Nc1nc(Cc2nc3cccc(Cl)c3[nH]2)cs1	587019120	GZRRJZMGMIXCQB-UHFFFAOYSA-N	383.864	4.908	0	1	GJAF	
CCOC(=O)[C@H]1Cc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)[C@H](C)C1	587097628	MSHAGPVXJKGOJG-HUUCEWRRSA-N	385.463	4.984	0	1	GJAF	
Fc1cc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2cc1F	587115932	FTCRDZZYMRNECU-UHFFFAOYSA-N	378.098	4.684	0	1	GJAF	
Fc1ccc(-c2cn3c(Cc4nc5cc(F)cc(F)c5[nH]4)csc3n2)cc1	587166046	LHYSCVKCPZJADC-UHFFFAOYSA-N	384.386	4.947	0	1	GJAF	
CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(Cl)cc4[nH]3)c2)c1	587231641	CYSPJROYWMHRDB-UHFFFAOYSA-N	375.859	4.834	0	1	GJAF	
CC(C)n1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1	587337563	BGMQDRCVSYWYEE-IRLDBZIGSA-N	380.419	4.583	0	1	GJAF	
C[C@@H]1CC(C)(C)C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O	587357051	SAOSACODYLKVTN-DEWVYBRMSA-N	382.431	4.654	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CN1CCC(C)CC1	587396160	PXYDRHXNRMULTO-QHCPKHFHSA-N	394.515	4.524	0	1	GJAF	
COc1cc2c3c(c1)O[C@](CCCC(=O)O)(c1c(C)cc(C)cc1C)[C@@H](C2)C3=O	587447194	NEUQRLAGNMKTEW-UUOWRZLLSA-N	394.467	4.518	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccc(-c4ccc(C(=O)O)cc4)c1)[C@@H](C2)C3=O	587450012	LNJAQEIDQWRCFA-WMZHIEFXSA-N	386.403	4.549	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CSc1ccccc1C(=O)O)CC2=O	587495041	ZNFMGBQPQZZKGH-OAQYLSRUSA-N	386.469	4.559	0	1	GJAF	
O=C1C[C@@H](c2nc(Br)ccc2F)Oc2c1ccc1c2CCCC1	587500809	DEZVWUUWDZLQCS-HNNXBMFYSA-N	376.225	4.569	0	1	GJAF	
O=C1C[C@@]2(CCCCN(Cc3ccccc3)C2)Oc2c1ccc1c2CCCC1	587515155	QOKMMWSWSHRXGK-RUZDIDTESA-N	375.512	4.956	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)c1cccc3cccc2c13	587600767	BGCCOYBSRSKNSN-PXDATVDWSA-N	394.382	4.599	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnc(Cl)c2Cl)N1	587704182	IJCPHMPJYSPACT-WJWGPLDTSA-N	390.083	4.914	0	1	GJAF	
CCN(CC)c1ncc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)s1	587852518	GUULJKXJGWMVIK-HWPZZCPQSA-N	398.345	4.515	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4cnc(Cl)[nH]c-4n3)c2C)c(OC)c1	587930921	XENZGMUHPAWQDR-UHFFFAOYSA-N	380.835	4.618	0	1	GJAF	
CCOC(=O)c1cc(Br)c2[nH]c(Cc3cc(C)ccc3C)nc2c1	587958448	CWTFYVNNEVJIQP-UHFFFAOYSA-N	387.277	4.710	0	1	GJAF	
Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NCCc3c(C)ccnc32)cc1	963075535	SMLOCQLVZRESEG-RUZDIDTESA-N	380.495	4.786	0	1	GJAF	
CN(C)CCCCOc1ccc([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1	963110388	MVKGFULEOFTCFU-URXFXBBRSA-N	382.523	4.656	0	1	GJAF	
CCCCN=c1nc(O)c(Cc2c(O)ccc3ccccc23)c(-c2ccccc2)[nH]1	1857545631	VNHVJQIAWNKANN-UHFFFAOYSA-N	399.494	4.933	0	1	GJAF	
Cc1c(C(=O)Nc2ccc3ccccc3n2)sc2c(C(=O)N(C)C)cccc12	1857550924	NTLOZYAIQICWTN-UHFFFAOYSA-N	389.480	4.712	0	1	GJAF	
O=C([C@@H]1CCCN1Cc1cc(Cl)ccc1Cl)N1CCCc2ccccc21	1857754537	QXYUSHFILCLGOS-FQEVSTJZSA-N	389.326	4.937	0	1	GJAF	
CCCOc1c(OCCC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O	29313575	FHQIVMYFRCFFGI-UHFFFAOYSA-N	394.851	4.921	0	1	GJAF	
O=C(Nc1nc(C(F)(F)F)co1)[C@H]1c2ccccc2Oc2c(F)cccc21	40429181	LPLUZKBFQYNESD-AWEZNQCLSA-N	378.281	4.709	0	1	GJAF	
Cc1cc(C(N)=O)nn1-c1cccc(-c2ccc(Cl)cc2C(F)(F)F)c1	58591225	JXLLJOQSERKWTQ-UHFFFAOYSA-N	379.769	4.619	0	1	GJAF	
CCn1c(-c2ccccc2)nc(C)c1CC(=O)NCc1ccc(F)cc1Cl	72110989	MAFBWYMNMUYNHZ-UHFFFAOYSA-N	385.870	4.530	0	1	GJAF	
COc1ccc(CCCCN2CCN(Cc3cc4ccccc4o3)CC2)cc1	72125210	AZKKMMRAFWUBCN-UHFFFAOYSA-N	378.516	4.582	0	1	GJAF	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2ccccc2F)C1	82151329	WIYUPHFLWKXOMH-HZPDHXFCSA-N	396.510	4.755	0	1	GJAF	
COc1cccc(O)c1C[C@H](C(=O)N1C[C@@H](C)C[C@@H](C)C1)c1ccc(C)cc1	95595955	TVUBNGZGFXPVBV-NSHGMRRFSA-N	381.516	4.540	0	1	GJAF	
Brc1ccc(Cn2ccc3nc(CCc4ccccc4)nc-3c2)cc1	100068223	OFMMDIGFBDMBJZ-UHFFFAOYSA-N	392.300	4.979	0	1	GJAF	
COc1ccc(-c2cc(-c3ccc(-n4cnc5ccccc54)cc3)nc(N)n2)cc1	103183016	IDHGYDXVZUBZEL-UHFFFAOYSA-N	393.450	4.740	0	1	GJAF	
Cc1cc(C(N)=O)c2nc(-c3c(F)c(F)c(-c4ccccc4)c(F)c3F)[nH]c2c1	144709645	AHBDYOPNDNTIJA-UHFFFAOYSA-N	399.347	4.861	0	1	GJAF	
CC(C)=C[C@H](O)C/C(C)=C/C[C@@H](O)/C(C)=C/COc1ccc2ccc(=O)oc2c1	150064172	BEXXMQMYZNOIOC-WVODHURGSA-N	398.499	4.533	0	1	GJAF	
Oc1ccc2[nH]cc(CCN3CCN(c4ccc(-c5ccccc5)cc4)CC3)c2c1	169339880	SPQFZXKFGOIEHM-UHFFFAOYSA-N	397.522	4.905	0	1	GJAF	
Cc1cc(C)cc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1	203005807	SQYKCWXDWYRCJQ-UHFFFAOYSA-N	399.296	4.944	0	1	GJAF	
O=C(O)c1cc(Br)cc2nc(CCc3cc4ccccc4o3)[nH]c12	586904551	XAQWXWLRCDFRBL-UHFFFAOYSA-N	385.217	4.555	0	1	GJAF	
COC(=O)c1cc2nc(C(C)(C)CSC)[nH]c2c(F)c1Nc1ccccc1	586969872	ZQQBGCNHGZNWKF-UHFFFAOYSA-N	387.480	4.873	0	1	GJAF	
Cc1ccc2c(ccc3nc(CCNc4ccc(Br)cc4)[nH]c32)n1	586995713	NBRNANQVFYUDHD-UHFFFAOYSA-N	381.277	4.837	0	1	GJAF	
N=C(N)c1ccc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c2c1	587014946	AWXHJTUBUAFIMA-UHFFFAOYSA-N	388.283	4.944	0	1	GJAF	
OCc1ccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1	587111743	RHNVAWMKMBURHS-UHFFFAOYSA-N	388.311	4.878	0	1	GJAF	
COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1O	587348250	GUEOMZJYMOAIFV-GGAORHGYSA-N	394.398	4.520	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](Cc1ccc(F)cc1)(C1CCOCC1)CC2=O	587469154	XBUHRQDWPCKXDF-DEOSSOPVSA-N	398.474	4.857	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cccc(NC(=O)C3CCC3)c1)CC2=O	587471405	RVJPWGCZFBCKMA-DEOSSOPVSA-N	393.483	4.964	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1sc(N3CCCCC3)nc1C)CC2=O	587493032	FOPQZNNFFAIDOZ-SFHVURJKSA-N	386.517	4.806	0	1	GJAF	
O=C1C[C@H](c2cc(Br)cc3c2OCC3)Oc2c1ccc1c2CCCC1	587497848	MTNCRDLHARXBSR-LJQANCHMSA-N	399.284	4.969	0	1	GJAF	
Cc1ccc(F)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1F	587559657	YOEWRJNVEQJMBU-GCJKJVERSA-N	382.362	4.856	0	1	GJAF	
C[C@]1(CCCCCCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602256	HFKUJEFHDMJSNZ-SIKLNZKXSA-N	384.428	4.538	0	1	GJAF	
CC1=C(C)O[C@](C)([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	587619440	XWJHIHUCXNRNHS-AJSBUHFISA-N	380.440	4.976	0	1	GJAF	
CC[C@H](C)c1ccc2[nH]c(CC(C)=O)c(CN3C(=O)c4ccccc4C3=O)c2c1	587643225	SDFULMLJDWLEAB-AWEZNQCLSA-N	388.467	4.609	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)co2)N1	587688933	ZMRUWHXHGIRACQ-NXSYQRQQSA-N	389.062	4.567	0	1	GJAF	
CCOc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1F	587714263	DXTDDUVZMKZRDK-MLCYQJTMSA-N	382.248	4.750	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C	587808889	RCKSUNJOIBGZIV-HXPMCKFVSA-N	378.285	4.837	0	1	GJAF	
Cc1ccc2c(c1)[C@]1(CCCO2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587833130	FOKJXKOVKDAEBQ-RBZFPXEDSA-N	390.296	4.847	0	1	GJAF	
Cc1ccc(C)c2c1OCC[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587837071	ZEEFXONTOHEOPY-XCLFUZPHSA-N	390.296	4.765	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(-c3ccco3)s2)N1	587856315	XORITGPPIABWAG-XXFAHNHDSA-N	393.281	4.928	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(Cl)c(CO)n1	587857543	RILGXYATTCSPPH-UHFFFAOYSA-N	398.677	4.786	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=S)Nc1ccc(F)cc1F	587870821	JGDQUPCMZYXLIZ-UHFFFAOYSA-N	377.391	4.611	0	1	GJAF	
COc1ccc(-c2cc(C(=O)N[C@@H]3CCCc4ccccc43)co2)cc1OC	621431134	PDTJOEOISHOMJL-LJQANCHMSA-N	377.440	4.771	0	1	GJAF	
CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1C1CCCCC1	1772604037	ALRPOEGWCSXABV-BEFAXECRSA-N	383.349	4.531	0	1	GJAF	
COc1ccc(OC)c(-c2cn3nc(-c4c[nH]c5ccccc45)sc3n2)c1	1857535108	BNBDDKCCSJVORC-UHFFFAOYSA-N	376.441	4.623	0	1	GJAF	
CCCC(C)=C[C@H](C)C(=O)[C@H](C)[C@@H]1O[C@H]([C@H](C)C(=O)CC)[C@H](C)[C@H](O)[C@@H]1C	2356793792	HNQNOHPGHHULEM-JDNDWYEFSA-N	380.569	4.590	0	1	GJAF	
Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1	95570273	XQVZSTCZDSHSJA-UHFFFAOYSA-N	395.359	4.524	0	3	GJAF	
CN(C)c1cccc(/C=C2\C[C@@]3(OC(=O)c4ccc(Cl)cc4)CCCN2C3)c1	96018834	LFCSRJISFMYAQH-YJADQXIJSA-N	396.918	4.842	0	3	GJAF	
Cc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3ccccc3)nn2n1	13582721	SIUDXFQDMNOIOJ-UHFFFAOYSA-N	378.439	4.905	0	1	GJAF	
Cc1nc(Sc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2ccccc2n1	13744312	ORRQKKXKXYCHER-UHFFFAOYSA-N	396.479	4.937	0	1	GJAF	
Cc1cc(C)cc(NC(=O)Cc2ccc(O[C@]3(C(=O)O)CC[C@H](C)C3)cc2)c1	27524491	NUFWDFCLMUKACL-NPMXOYFQSA-N	381.472	4.507	0	1	GJAF	
CC(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(C)cc3)CC2)c1	28710560	MRSTZRHYYBFJBO-UHFFFAOYSA-N	378.516	4.796	0	1	GJAF	
COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(NC(C)=O)cc2)cc1	29405735	CHKABOTZDQWHMF-UHFFFAOYSA-N	375.350	4.525	0	1	GJAF	
C[C@H](C(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12)N1CCCCC1	49069130	SAZGGANHAHJLPV-CQSZACIVSA-N	382.895	4.696	0	1	GJAF	
CC[C@@H](C)[C@@H](NC(=O)CC(C)C)C(=O)N1CCC(c2ccc(Cl)cc2)CC1	95575937	GTLNKVSEDJRKCO-IIBYNOLFSA-N	392.971	4.623	0	1	GJAF	
CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(C(N)=O)c1C	96283505	OENQNKITKMLJQZ-UHFFFAOYSA-N	382.467	4.571	0	1	GJAF	
O[C@@H](CN1[C@@H]2CC[C@@H]1CC(c1ccccc1)C2)c1cccc(Br)c1	100799545	OPZPEBWJFYVOEI-NJYVYQBISA-N	386.333	4.893	0	1	GJAF	
Fc1ccc(CCOc2cncc3cnc(-c4ccc(Cl)cc4)n23)cc1F	103303132	JHORUMGXLQTHAD-UHFFFAOYSA-N	385.801	4.949	0	1	GJAF	
COc1ccccc1[C@@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(C)cc1	169696927	NLLIPZAMDOVPBL-HXUWFJFHSA-N	375.472	4.774	0	1	GJAF	
Cc1cccc(C)c1Nc1ccc2cccc(-c3cc4c([nH]3)CCNC4=O)c2n1	223408503	ZUUYCPKOPFRHGK-UHFFFAOYSA-N	382.467	4.876	0	1	GJAF	
COc1ccccc1-c1cc2c(N[C@@H](CO)c3ccccc3)ncnc2s1	299868005	ZDHNGLCAMDHDDN-KRWDZBQOSA-N	377.469	4.512	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1	299873834	AJWFCCXVNFJJNW-DNVJHFABSA-N	394.515	4.550	0	1	GJAF	
CC[C@@H](C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3	473121811	GZUJZPFSOCBKTR-KDOFPFPSSA-N	397.515	4.642	0	1	GJAF	
Clc1ncnc2[nH]c(CCN3c4ccccc4Sc4ccccc43)nc12	587040255	MGVOWVNQJZLZFG-UHFFFAOYSA-N	379.876	4.852	0	1	GJAF	
O=C1C[C@@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)CN1Cc1ccc(F)cc1F	587149550	NHECZKRJROFFNV-SNVBAGLBSA-N	396.224	4.664	0	1	GJAF	
Cc1cc2[nH]c(-c3ccc(F)c(Br)n3)nc2cc1Br	587155749	QTHRADDKCUBCCR-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
Fc1ccc(O[C@H](c2ccccc2)c2nc3nc(Cl)c[nH]c-3n2)c(Cl)c1	587157657	AZHQCNDYKQKZCU-OAHLLOKOSA-N	389.217	4.919	0	1	GJAF	
Cc1cc(Br)cc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c12	587165497	XOVWQXDPEZUTRZ-UHFFFAOYSA-N	385.240	4.685	0	1	GJAF	
COCCc1c(COC)nc2c(oc3ccccc32)c1-c1cccc(OC)c1	587363214	PAEJGWKYOXAWKS-UHFFFAOYSA-N	377.440	4.992	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc3c1CCN3C(=O)OC(C)(C)C)O2	587400638	QWWKPYLWTQYGRZ-HXUWFJFHSA-N	394.471	4.581	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccc(N)cc1)(c1ccc(C)c(C)c1)[C@@H](C2)C3=O	587432938	NROUFOGMWNSZDR-SQJMNOBHSA-N	385.463	4.585	0	1	GJAF	
Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1C[C@@H]1CCCO1	587512250	MNLAROXWIVDNQZ-MBSDFSHPSA-N	379.500	4.869	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCOc1cc(Cl)ccc12	587553191	UGLNEBVOVGGIPG-DENIHFKCSA-N	394.810	4.685	0	1	GJAF	
CC(C)(C)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1	587590214	YEKFXBONIBBUOQ-UGKGYDQZSA-N	375.424	4.788	0	1	GJAF	
COc1cccc(-c2[nH]c3c(C(=O)O)cccc3c2C(=O)C(F)(F)Cl)c1	587639109	VWEJTSWPJZQRPB-UHFFFAOYSA-N	379.746	4.556	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587758565	QTKOLHCQXSRXLL-XTZNXHDOSA-N	380.305	4.606	0	1	GJAF	
CCn1nc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21	587765268	SAWSMAONFJTGAB-BBATYDOGSA-N	388.284	4.581	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3cccnc3)CCC2)N1	587778277	MAXVYGFLTPKFMP-RBZFPXEDSA-N	387.296	4.980	0	1	GJAF	
COc1ccc([C@H](c2ccccc2)c2nc3cncc(Br)c3[nH]2)cc1	587932983	IKIILYAQEMYGRC-SFHVURJKSA-N	394.272	4.909	0	1	GJAF	
COc1cc(OC(C)C)c2cc(-c3cn4nc(SC)sc4n3)oc2c1	653667573	RZALDAJZVPPGJI-UHFFFAOYSA-N	375.475	4.722	0	1	GJAF	
C[C@H](c1ccccc1)N1CC[C@@]2(C1)NC1(CC1)Cc1ccc(Br)cc12	961326206	RQQHDDBFVXSSJO-ZHRRBRCNSA-N	397.360	4.790	0	1	GJAF	
O=C1Nc2cccc(C(F)(F)F)c2[C@]12NCCc1cc(-c3ccccc3)ccc12	962673927	ZOENBDSRNUSTDH-QFIPXVFZSA-N	394.396	4.714	0	1	GJAF	
Cc1cc(=O)oc2cc(NC(=O)COc3ccc(-c4ccccc4)cc3)ccc12	1530598867	DBPHAVJNCITHHP-UHFFFAOYSA-N	385.419	4.786	0	1	GJAF	
O=C(O)[C@H]1C[C@@H]1[C@H]1CCc2cc(-c3cc(OC(F)(F)F)ccc3F)ccc2O1	1772627239	WMWFFHNBBDQENV-RLFYNMQTSA-N	396.336	4.806	0	1	GJAF	
CCCCN(C(=O)CCC(C)C)[C@@H](C(=O)NCc1ccccc1)c1cccnc1	2356832047	JTAQFUSQOBYHDC-HSZRJFAPSA-N	395.547	4.504	0	1	GJAF	
CN(C)c1ccc(-c2csc([C@](O)(c3ccccc3)C(F)(F)F)n2)cc1	61930807	PCHWBISJKLGLRP-GOSISDBHSA-N	378.419	4.674	0	3	GJAF	
O=C(O)c1ccc2c(c1)/C(=C\Cn1cnc3ccccc31)c1ccccc1CO2	3801378	QKISTZHQZRAQFD-ODLFYWEKSA-N	382.419	4.759	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1	4275075	AJWFCCXVNFJJNW-YTFSRNRJSA-N	394.515	4.550	0	1	GJAF	
COc1ccc(C[C@@H]2CCCc3c(C=O)nn(-c4ccc(F)cc4)c32)cc1OC	26573988	AZAXVSUNYNVKLK-INIZCTEOSA-N	394.446	4.504	0	1	GJAF	
CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccc(F)cc23)cc1	28342159	OTZCZPIFQCIOQZ-UHFFFAOYSA-N	388.508	4.561	0	1	GJAF	
Cc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)nc4)nc3)c2c1	117418821	DXDZIZAESKHCEH-UHFFFAOYSA-N	397.404	4.883	0	1	GJAF	
COc1cccc(O)c1C[C@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)c1ccc(C)cc1	169296499	TVUBNGZGFXPVBV-GGPKGHCWSA-N	381.516	4.540	0	1	GJAF	
Clc1cnc(N[C@@H]2CCCNC2)cc1-c1cccc(NCC2CCCCC2)n1	169703687	QKMJCFGAACZSJG-QGZVFWFLSA-N	399.970	4.953	0	1	GJAF	
Cc1ncc(C2([C@H](C)NC(=O)c3ccccc3Cl)CCC(F)(F)CC2)cn1	473194456	HQJDURXTKGURPB-ZDUSSCGKSA-N	393.865	4.704	0	1	GJAF	
CCS(=O)(=O)c1cccc(Cc2nc3ccc(Oc4ccccc4)cc3[nH]2)c1	586921378	HIVNHWOWIPZTGV-UHFFFAOYSA-N	392.480	4.740	0	1	GJAF	
O=[S@](Cc1nc2ccc(F)c(F)c2[nH]1)C(c1ccccc1)c1ccccc1	586961919	ZACZQTZKBQHDGY-HHHXNRCGSA-N	382.435	4.879	0	1	GJAF	
Oc1nc2cc3nc(-c4cc(Cl)cc(Cl)c4Br)[nH]c3cc2[nH]1	586977040	MJUZSWJDTGLEOC-UHFFFAOYSA-N	398.047	4.881	0	1	GJAF	
Brc1cnc(Br)c2[nH]c(/C=C\c3ccsc3)nc12	587026089	RBMMIYOCHSQVFH-UPHRSURJSA-N	385.084	4.715	0	1	GJAF	
CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(C(=O)O)cc2[nH]1	587033824	BLMJXIZDRNURSQ-OAHLLOKOSA-N	393.468	4.747	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(Cc3[nH]c4ccccc4c3C2)[C@@H]1c1ccc(F)cc1	587345695	JVCVILRKULURFA-NOZRDPDXSA-N	399.421	4.909	0	1	GJAF	
C[C@@]1(COc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587347590	LNTPFNTVKLVBIQ-GGAORHGYSA-N	378.399	4.728	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3c(O)cccc32)[C@H]1c1ccc(F)cc1	587358174	VZOMKMFFLHQXPS-LADGPHEKSA-N	390.410	4.828	0	1	GJAF	
CCOc1ccc2cc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c(Cl)nc2c1	587422897	VUELQHLPXRJCGB-QVKFZJNVSA-N	395.842	4.784	0	1	GJAF	
C[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3	587516598	DJLIURXBQVIDOA-WNSKOXEYSA-N	385.504	4.689	0	1	GJAF	
CC(=O)n1cc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(C)cnc21	587517044	ZTYYUMKAHOJIFY-DEOSSOPVSA-N	388.467	4.764	0	1	GJAF	
COc1cc(OC)c(OC)cc1C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587525508	PLFWVZYBRVCYEM-DEOSSOPVSA-N	396.483	4.558	0	1	GJAF	
CC[C@@]1(C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587544407	DNVRWVVZMNTTLK-XJKSGUPXSA-N	388.288	4.700	0	1	GJAF	
CCN(CC)CC1([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CCCC1	587567896	AOXHKBCOJUDZBB-NFBKMPQASA-N	395.499	4.625	0	1	GJAF	
CSC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608500	REWLZLBXZAJFHP-SIKLNZKXSA-N	378.449	4.612	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(O)ccc2ccccc12	587609633	OLBFZOYDXOPSSN-URXFXBBRSA-N	384.387	4.954	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(-c2ccco2)s1	587612217	LASSTDUROKYXHW-YLJYHZDGSA-N	391.404	4.812	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]nc1-c1ccsc1	587617887	LSKSRCRRPTZLOJ-LAUBAEHRSA-N	390.420	4.547	0	1	GJAF	
Cc1scc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1C	587658752	SZDNGMIQJWEUMZ-UHFFFAOYSA-N	396.418	4.709	0	1	GJAF	
COc1cccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1F	587730821	YJADWHDSUFDSAY-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccnc3)o2)N1	587780070	YCFVOMMBYMLMAU-NSPYISDASA-N	387.252	4.867	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCOCc2ccccc2)N1	587794597	OXPRKDMEOFAFQM-JLTOFOAXSA-N	392.312	4.945	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCc2ccc(O)cc2)N1	587835241	VTFVZIHGBDZKJL-HXPMCKFVSA-N	378.285	4.676	0	1	GJAF	
Oc1cc(-c2ccccc2F)c(O)n1-c1cc(F)c(Br)cc1F	587943462	CPXKCBKZVWBWCD-UHFFFAOYSA-N	384.151	4.735	0	1	GJAF	
CCCC[C@@]1(CCCCC(=O)O)c2cc(OC)c(OC)cc2C[C@H](C)N1C	962565562	HYXXSQSNMSNHMX-KSFYIVLOSA-N	377.525	4.611	0	1	GJAF	
Cc1nc(Cl)ccc1[C@@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1	962697045	HNFMQDSMGNAXQC-VLIAUNLRSA-N	376.928	4.810	0	1	GJAF	
CCCCCCOc1ccc([C@]2(c3ncco3)NCCc3c(C)ccnc32)cc1	963069531	NGYYMXSSOJTMTR-DEOSSOPVSA-N	391.515	4.775	0	1	GJAF	
Cc1ccnc2c1CCN[C@@]2(c1cc(F)cc(F)c1)c1cnc2ccccc2c1	963070108	FDDIUJLMHBXROE-DEOSSOPVSA-N	387.433	4.654	0	1	GJAF	
CC(C)c1ccc(-c2cc(CN3CCN(C)CC3)nn2-c2ccc(F)cc2)cc1	1857598297	OLRWWMLQXRPWFI-UHFFFAOYSA-N	392.522	4.549	0	1	GJAF	
Cc1c(-c2nnc(-c3ccccc3)o2)sc2ncnc(N3CCCCC3)c12	1857642854	QAGZKXQSPWWLRI-UHFFFAOYSA-N	377.473	4.707	0	1	GJAF	
CC(C)(O)C=C[C@H]1[C@H]2c3c4cc5oc(=O)ccc5c3O[C@@]1(C)CC[C@H]2C(C)(C)O4	2356380993	XJVLUNWXBDSSSA-DDWBYRHVSA-N	396.483	4.552	0	1	GJAF	
CC1=C2CC[C@H](C)[C@@H]2C[C@@H](C(C)(C)O)[C@H](OC(=O)C=Cc2ccc(O)cc2)C1	2356756976	JCZVDNPFBZOZIG-DSAKXZLESA-N	384.516	4.861	0	1	GJAF	
Cc1ccc(CNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)o1	5025935	WTSCRZNUHVAQIB-UHFFFAOYSA-N	385.876	4.787	0	3	GJAF	aggregator
COCCNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cccc2ccccc12	2480279	NBNIYWFFGGSMDO-UHFFFAOYSA-N	390.414	4.677	0	1	GJAF	
Cc1c(C(=O)N(C)C2CCCCC2)sc2ncnc(N3CCC(C)CC3)c12	2924496	QVAVIUAHGYSGAJ-UHFFFAOYSA-N	386.565	4.641	0	1	GJAF	
O=C(NC1CCCCCC1)c1ccc(C[S@](=O)Cc2ccc(Cl)cc2)o1	6895780	SXAHHKCXGHVZLI-SANMLTNESA-N	393.936	4.835	0	1	GJAF	
O=C(O)C[C@](O)(CCCCCCCCc1ccc(Cl)cc1Cl)C(=O)O	13758159	DWDZPBYZECADBQ-GOSISDBHSA-N	391.291	4.557	0	1	GJAF	
O=S(=O)(c1ccccc1)C1(CCCN2CC[C@@H]3CCCC[C@@H]3C2)CCC1	28571512	WBTGQZOEBYBJGN-VQTJNVASSA-N	375.578	4.675	0	1	GJAF	
O=C(Nc1cccnc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12	29126351	KHRUZGVMGHZEGZ-UHFFFAOYSA-N	389.842	4.559	0	1	GJAF	
COc1cc(OC)cc([C@@H]2CC(c3ccc(Cl)c(Cl)c3)=NN2C(C)=O)c1	53313786	AUUDLJVRYOAHGV-IBGZPJMESA-N	393.270	4.708	0	1	GJAF	
CC(C)(C)c1ccccc1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1	64559120	ZWFKXKNYCHBVNE-SFHVURJKSA-N	386.435	4.587	0	1	GJAF	
CC(C)c1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1	71315927	ZTGKVOWLMNFXKC-UHFFFAOYSA-N	385.552	4.847	0	1	GJAF	
CCc1ccc2oc(CSc3nnc(CNc4ccccc4)n3CC)nc2c1	84672534	ITCGLKWRNNWZSE-UHFFFAOYSA-N	393.516	4.906	0	1	GJAF	
CCOc1ccc(NC(=O)c2sc3nc(C)c(Cl)c(C)c3c2N)cc1	95596580	CPKLMCSBKMBWGC-UHFFFAOYSA-N	375.881	4.800	0	1	GJAF	
CC(=O)[C@H]1[C@@H](c2cccc(C(F)(F)F)c2)NC(=O)N(Cc2ccccc2)[C@H]1C	169357785	AHCWZEKNBFRKFE-FASAQXTFSA-N	390.405	4.566	0	1	GJAF	
Cc1ccc2c3c(cc(Cn4nc(Cl)nc4Cl)nc13)-c1ccccc1C2=O	586992580	HQVULFODIOSMSD-UHFFFAOYSA-N	395.249	4.701	0	1	GJAF	
Cc1c(F)ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c12	586998830	PJAQGEYQBKJBBU-DJWKRKHSSA-N	375.197	4.672	0	1	GJAF	
Clc1cc(Br)c2[nH]c(C[C@@H]3OCCc4ccsc43)nc2c1	587036778	NAAUJBZWKYDXRB-LBPRGKRZSA-N	383.698	4.897	0	1	GJAF	
Nc1ccnc2nc(-c3ccc(COc4cccc(Cl)c4Cl)o3)[nH]c12	587057862	WCEJLPIZTLJKMR-UHFFFAOYSA-N	375.215	4.686	0	1	GJAF	
Cc1cc(Br)cc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c12	587069943	MTXWCHURDHBVFI-LBPRGKRZSA-N	378.701	4.572	0	1	GJAF	
Cc1cnc2[nH]c(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)nc2c1	587071676	OMTSEUUEQPOMLZ-HNNXBMFYSA-N	386.883	4.728	0	1	GJAF	
Cc1cc(N)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340565	WDIFXTPHUDJMPH-JTHBVZDNSA-N	377.415	4.696	0	1	GJAF	
Oc1nc(O)c2ccc(-c3ccc(Oc4ccc(F)cc4)cc3Cl)nc2n1	587369007	CDDBTVDLMUVFCO-UHFFFAOYSA-N	383.766	4.688	0	1	GJAF	
C[C@@]1(c2ncc(Cl)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587375608	NBKLBUBAMHOVAP-VQIMIIECSA-N	389.835	4.916	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1nn(Cc3ccccc3)c3ccccc13)O2	587390212	FTNGBCMGGWGEFI-QFIPXVFZSA-N	383.451	4.682	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3c(c1)CCN3C(=O)OC(C)(C)C)O2	587397936	COSMCZKPSGLRFI-HXUWFJFHSA-N	394.471	4.581	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1cccc(Cl)c1)CC2=O	587463695	WWSMUHFBJQMZDH-NRFANRHFSA-N	387.863	4.751	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccsc1N)CC2=O	587494435	LPMJYOOEHILBOE-QFIPXVFZSA-N	379.481	4.897	0	1	GJAF	
O=C1C[C@](Cc2ccc3ccccc3c2)(C(=O)O)Oc2c1ccc1c2CCCC1	587531386	ZTOVHMAMQRZXTA-RUZDIDTESA-N	386.447	4.750	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccnc(C(F)F)c2)N1	587722018	XOMGHZUBQPFJTI-HUTHGQBESA-N	385.227	4.719	0	1	GJAF	
CCOc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F	587725704	RRXDERHVCQCOIW-JEOXALJRSA-N	396.275	4.924	0	1	GJAF	
COc1ccc(C=O)cc1-c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	587785984	FSWPGTKLVAJESC-UHFFFAOYSA-N	399.166	4.832	0	1	GJAF	
COc1ccc2c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c[nH]c2c1	587801476	GWFISTAWODWEHD-DGIBIBHMSA-N	389.268	4.702	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1cc(Cl)ccc1OC(F)F)N(C)[C@H](C)C2	962625133	LNUNDMDEWKCEOT-WYRIXSBYSA-N	397.849	4.924	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@@H](c1sc3ccccc3c1Br)NCC2	962918028	MOBHEELZFMSILU-KRWDZBQOSA-N	390.350	4.756	0	1	GJAF	
O=C(O)c1cccc2c1CCN[C@@]2(c1ccccc1)C12CC3CC(CC(C3)C1)C2	963132556	QXCGUZPCYVCTJB-BUSSHWHTSA-N	387.523	4.991	0	1	GJAF	
CC1(C)CCCC[C@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12	963179483	LUSNVTUTWJLJGZ-SJKOYZFVSA-N	375.818	4.753	0	1	GJAF	
CC1(C)O[C@H](CCc2ccccc2)[C@@H]2C(=O)O[C@@H](CCc3ccccc3)C[C@H]2O1	2356379656	DCAQUNPJMUNXLM-AFXVXQJMSA-N	394.511	4.704	0	1	GJAF	
Clc1ccc(CNc2nccc(-c3ccc4c(c3)OCCO4)n2)cc1Cl	72136035	INAVVYMHODCJNF-UHFFFAOYSA-N	388.254	4.834	0	3	GJAF	
Cc1ccc(OCc2cc(C(=O)N3C[C@H]4C[C@H]5C[C@H]3C[C@H](C5)C4)no2)cc1C	263591721	PAXGPSLATCQISV-WAAHFUDESA-N	380.488	4.521	0	3	GJAF	
COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3ccc(C)cc3)CC1)C2	3814287	XKRGRLGLKJEACL-OAQYLSRUSA-N	393.527	4.670	0	1	GJAF	
CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](COC(=O)C3CCCC3)CN(C)[C@@H]1C2	13793968	YPIOADJFAJXOBA-ODOSVJCGSA-N	394.559	4.916	0	1	GJAF	
C[C@]12CC[C@@H]3[C@@H](CC4(CC4)C4=CC(=O)CC[C@@]43C)[C@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1	26489570	JTNMEYPROBSWNA-CVWFKHJESA-N	380.528	4.840	0	1	GJAF	
Cc1cc(C)cc(NC(=O)Cc2ccc(O[C@]3(C(=O)O)CCC[C@@H]3C)cc2)c1	27525354	MGIKVHDPYIMCJB-GAJHUEQPSA-N	381.472	4.507	0	1	GJAF	
C[C@H]1CN([C@@H]2CCC[C@](O)(c3ccccc3)C2)CC[C@@]1(C)c1cccc(O)c1	36215790	JQHYOROXOLVDNO-WUBOSGNUSA-N	379.544	4.822	0	1	GJAF	
Clc1ccc(C2CCN(CCCOc3ccc4c(c3)CCNCC4)CC2)cc1	45191084	UCUBSBJCXHPIEP-UHFFFAOYSA-N	398.978	4.677	0	1	GJAF	
Cc1nc(-c2ccccc2)oc1-c1ccc2ncnc(NCCc3c[nH]cn3)c2c1	64573220	BGGZSHGQCIMWEB-UHFFFAOYSA-N	396.454	4.638	0	1	GJAF	
CC1=C[C@@H](COCc2ccccc2)O[C@]2(C1)C(=O)N(CC1CC1)c1ccccc12	66122825	YIIKYFPDZKFTMA-OFVILXPXSA-N	389.495	4.591	0	1	GJAF	
Cc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(C)n5)cc4)nc23)cn1	71316724	GUEKGHGNEKDOMS-UHFFFAOYSA-N	393.454	4.633	0	1	GJAF	
O=c1c2c([nH]c3ccc(-c4ccc(OC(F)(F)F)cc4)cc13)CCSC2	72107372	VMYVLSDJCHLAMB-UHFFFAOYSA-N	377.387	4.883	0	1	GJAF	
CC(C)Cc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1	72123086	FEKCROGAVJEXFC-UHFFFAOYSA-N	391.515	4.754	0	1	GJAF	
CN(Cc1ccccc1)C(=O)[C@@H]1CCCc2c1c1cc(F)ccc1n2CCF	82154407	UYBCFXZEIJSNBY-GOSISDBHSA-N	382.454	4.828	0	1	GJAF	
Brc1ccc(COc2ccc(/C=C/CCn3cncn3)cc2)cc1	96938093	DAVJRCJASNJSNB-HNQUOIGGSA-N	384.277	4.723	0	1	GJAF	
CCCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1cccc(OC)c1	100703358	HAIBXFRGDMOKNN-MRXNPFEDSA-N	397.500	4.907	0	1	GJAF	
CCC/C=C1\OC(=O)C2=C[C@H]3CC[C@@]21[C@@]1(OC(=O)C2=C1CCC=C2)[C@H]3CCC	104351557	DZMFTLLDUYBHLI-OMTJZCBBSA-N	380.484	4.922	0	1	GJAF	in-man
C[C@H]1C[C@H]2[C@@H]3CC=C(c4cncc(F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@@]12O	141022776	VVTBIWDXNCOYKZ-MMRXJXCUSA-N	399.550	4.979	0	1	GJAF	
COCOc1cc(OCOC)c2c(c1)O[C@H](C[C@@H](C)CCC=C(C)C)CC2=O	299824896	DZNYVGLNLFUTHO-FUHWJXTLSA-N	392.492	4.758	0	1	GJAF	
CN(C)C(=O)c1ccc2nc(-c3csc(-c4ccc(Cl)cc4)n3)[nH]c2c1	587016579	YOWCBKHZHOKTSA-UHFFFAOYSA-N	382.876	4.709	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cnc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)s1	587023390	OUTNZNOYCLFVJR-UHFFFAOYSA-N	388.346	4.590	0	1	GJAF	
CCN1C(=O)C[C@@H](c2nc3ccc4ncccc4c3[nH]2)[C@@H]1c1ccccc1Cl	587060719	CVNNYGVDSYUGFE-VFNWGFHPSA-N	390.874	4.842	0	1	GJAF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)c(F)c1	587144712	NXXCLRFRGRQOEC-UHFFFAOYSA-N	390.370	4.741	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1cc2c(cc1C3)OCCO2	587208625	CTXZUSZZCOSUCT-UHFFFAOYSA-N	377.399	4.789	0	1	GJAF	
CC(=O)N[C@@H](Cc1nc2cccc(OCc3ccccc3)c2[nH]1)c1ccc(C)cc1	587216434	BLQIWCXUTCRINH-QFIPXVFZSA-N	399.494	4.870	0	1	GJAF	
N=c1ncc(-c2cccc(-c3nc4ccc(Oc5ccccc5)cc4[nH]3)c2)c[nH]1	587254170	IOOITIPMOBBYRV-UHFFFAOYSA-N	379.423	4.892	0	1	GJAF	
CCCOc1ccc(Br)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587378010	RHEGVBXCBUPDSB-GOSISDBHSA-N	390.277	4.835	0	1	GJAF	
CCCOc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592576	ALPYIAGKYIMCLV-NZQKXSOJSA-N	376.408	4.884	0	1	GJAF	
CC(=O)[C@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587696783	FKQNVXZWMVCANV-XTZNXHDOSA-N	396.687	4.608	0	1	GJAF	
CC[C@@]1(c2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587806365	ICPCHEJKGSOHRO-BUXKBTBVSA-N	378.285	4.785	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CSCc3ccccc32)N1	587854761	GTVQZYDIZSUGGM-ADLMAVQZSA-N	378.310	4.613	0	1	GJAF	
COc1ccc([C@@H](O)[C@@H](C)c2nc3cc(Cl)cc(Br)c3[nH]2)cc1	587934046	AJJOIAREMOVHGC-ABKXIKBNSA-N	395.684	4.825	0	1	GJAF	
O=C(O)[C@@]1(Cc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2C[C@H]2CCCN21	963110111	QLBPNUNUBDNFFS-FOIQADDNSA-N	394.273	4.676	0	1	GJAF	
O=C(Nc1ccc2sc(-c3ccc(F)c(F)c3)nc2c1)N1C[C@@H](F)[C@H](F)C1	1772651683	BLUMOZUYAVMPDB-ZIAGYGMSSA-N	395.381	4.765	0	1	GJAF	
COc1ccccc1C(=O)N[C@@H]1[C@@H](C/C=C/CCCC(=O)O)C[C@H]2C[C@@H]1C2(C)C	26493392	IUJVBSLMNZYNKZ-HXIIFTHKSA-N	399.531	4.677	0	1	GJAF	
CC[C@]1(CCCN2CCN(c3cccc(Cl)c3)CC2)C(=O)Nc2ccccc21	29053477	KRSDCIBISBBCBU-HSZRJFAPSA-N	397.950	4.542	0	1	GJAF	
C[C@]12CC[C@H]3[C@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	36188616	VSFAEOLUWMPHBZ-MUNABGDISA-N	392.543	4.539	0	1	GJAF	
O=C(Nc1cc2c(cc1F)[C@@H](O)C(F)(F)CC2)c1cc2cc(Cl)ccc2[nH]1	40379864	DNJDNDACBMWVBX-QGZVFWFLSA-N	394.780	4.828	0	1	GJAF	
CCc1c(CN2CCCc3ccccc32)nc(SCc2ccccc2)[nH]c1=O	72176866	NTQQATPWFWEVFY-UHFFFAOYSA-N	391.540	4.577	0	1	GJAF	
c1ccc(Cn2c(-c3cccnc3)cc3c[nH]/c(=N\c4ccccn4)cc32)cc1	82082741	HLKNXGMPPQFYGG-UHFFFAOYSA-N	377.451	4.707	0	1	GJAF	
N=C(N)SCc1cc(F)ccc1Oc1cc(Cl)ccc1CSC(=N)N	84690222	VLGRWMXJHXFKOE-UHFFFAOYSA-N	398.916	4.525	0	1	GJAF	
COC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2	95597411	NNBDNXDPELULMX-UHFFFAOYSA-N	393.389	4.825	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(C)c(Br)cc2[nH]1	586916851	PAPDZVBPHYXBMK-JLTOFOAXSA-N	399.288	4.850	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4cc(F)cc(F)c4[nH]3)ccc12	586917621	DLZUOAWYFOKDJV-UHFFFAOYSA-N	384.382	4.869	0	1	GJAF	
Cc1ccc(NC(=O)CSCCc2nc3cc(Cl)cc(F)c3[nH]2)cc1	586970738	PMEYZDPGSVSNQA-UHFFFAOYSA-N	377.872	4.578	0	1	GJAF	
CCn1ncc(Cl)c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586984957	CHULDOWHPRLSMC-UHFFFAOYSA-N	375.815	4.689	0	1	GJAF	
Cc1cc2c(Br)ccc(-c3nc4cc5c(cc4[nH]3)OCCO5)c2o1	587004741	ZOQSHUDCLJDVJX-UHFFFAOYSA-N	385.217	4.818	0	1	GJAF	
Cc1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1C	587019360	XYIGTRMSCHXXPS-UHFFFAOYSA-N	377.469	4.665	0	1	GJAF	
COC(=O)c1cc2nc(-c3ccncc3-c3ccc(Cl)cc3)[nH]c2cc1OC	587076765	NFKKWMHCELPWDU-UHFFFAOYSA-N	393.830	4.741	0	1	GJAF	
Ic1cccc(/C=C/c2nc3ccc4ncccc4c3[nH]2)c1	587185174	YPCNQTCOLUCCCF-RMKNXTFCSA-N	397.219	4.886	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2c(Cl)c(Cl)cnc2[nH]1)C(C)(C)C	587202956	COKISIGPFDKPIZ-SNVBAGLBSA-N	387.311	4.747	0	1	GJAF	
C[C@]1(CCN2CCCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587342930	HZBXSVCJZWPGDH-FYYLOGMGSA-N	383.463	4.525	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccc(OC(F)(F)F)cc1)(C(C)C)[C@@H](C2)C3=O	587423644	UORSULPZRVAROI-JXFKEZNVSA-N	392.373	4.893	0	1	GJAF	
CCCCc1ccc([C@]2(CCC(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587447287	PILVKMGKDWXPGJ-DVECYGJZSA-N	394.467	4.546	0	1	GJAF	
O=C1C[C@H](C(=O)c2cccc(Br)c2)Oc2c1ccc1c2CCCC1	587495692	FPFUOAZGGYXWRT-GOSISDBHSA-N	385.257	4.545	0	1	GJAF	
C[C@]1(c2ccc(Br)c(N)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587498937	KGAKVVVYJKGBSP-HXUWFJFHSA-N	386.289	4.791	0	1	GJAF	
COCCCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587523793	PRHRXGJNMBQJIR-QFIPXVFZSA-N	396.483	4.696	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCC2CC2)cc1	587593267	KYQORSSSNSTTHK-ZJSXRUAMSA-N	388.419	4.884	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(Cc3ccc(Cl)cc3C2)N1	587702151	VOTSIWPOMVFGBT-XTZNXHDOSA-N	380.688	4.770	0	1	GJAF	
COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1	587787468	VXLSCNWECAZPPW-WOJBJXKFSA-N	396.446	4.737	0	1	GJAF	
CC(C)Oc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587796726	UXHSWTQHPVUFIY-BUXKBTBVSA-N	378.285	4.999	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc3ccsc3c2)N1	587854134	BNTWILRVLNPBFR-XYZCENFISA-N	377.282	4.822	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(C3(c4cccc(OC)c4)CCCC3)nc2c1	587932363	WRWSUHMARDHTFT-UHFFFAOYSA-N	384.863	4.872	0	1	GJAF	
Cc1ccc(NC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2c2ccccc2)cc1	653840626	MMDFKVSLNVVKAW-HXUWFJFHSA-N	395.503	4.821	0	1	GJAF	
CC1(C)OC(=O)C[C@@H]1CC[C@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1	962711897	QCQUXDGXBGDCMP-WJONJSRFSA-N	391.552	4.526	0	1	GJAF	
CN(C)/C=C/[C@]1(c2ccccc2)c2ccsc2CCN1Cc1cccnc1	963006463	IRBNNQQXRPROAW-UXZSZYKQSA-N	375.541	4.520	0	1	GJAF	
Cc1cc([C@]2(c3ccccc3F)c3ccc(F)cc3C[C@H]3CCCN32)ccn1	963113064	YZUOTFDRBPVFFC-HYBUGGRVSA-N	376.450	4.981	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2[C@@H]1CCc2[nH]c3ccc(F)cc3c2C1	963640591	WNUIMYYHDYSCLG-NYOFJVTHSA-N	394.490	4.705	0	1	GJAF	
COc1cccc(Cl)c1-c1cc(F)cc([C@@H](CC(=O)O)c2ncco2)c1	1772654320	QXXUUDRMJBMZNT-CQSZACIVSA-N	375.783	4.749	0	1	GJAF	
CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@H](C)[C@H](O)C[C@H](O)C=CC=Cc1ccccc1	2356553288	UEOXWGVEBWQAGO-WMNLDSQHSA-N	398.543	4.538	0	1	GJAF	
CC(=O)Oc1c(CC=C(C)CCC=C(C)C)c(O)cc2c1C[C@H](O)C(C)(C)O2	2356648488	CMOJENHVYXFYHS-NRFANRHFSA-N	388.504	4.627	0	1	GJAF	
CO[C@H](C=C(C)CC[C@H](O)[C@]1(C)CCC(=O)O1)CC(C)=CCCc1ccoc1	2356655504	FADWJOIQAFPMNE-FUDKSRODSA-N	390.520	4.747	0	1	GJAF	
COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC4CC4)C=C3C)o2)cc1	2356833188	IFEADNZHKXDALI-CNNODRBYSA-N	395.547	4.894	0	1	GJAF	
CN(C)C(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12	769193	OPDSJVDKICADAE-TZIWHRDSSA-N	378.859	4.673	0	1	GJAF	
COc1ccc(-c2noc(-c3ccc(F)cc3Cl)c2C(=O)NC(C)C)cc1	774369	UWLTWTAVDJPSCR-UHFFFAOYSA-N	388.826	4.948	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCc1ccccc1OC	4295251	QSGXBADPFQOXEJ-LEWJYISDSA-N	384.476	4.619	0	1	GJAF	
CN1CCCC[C@@H](Oc2c(-c3ccccc3)c(=O)[nH]c3cc(Cl)ccc23)C1	26578394	ODMOLJWKVJDESM-QGZVFWFLSA-N	382.891	4.712	0	1	GJAF	
CCCN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(O)c(C)c1	28569753	VAOBBQAAODZMKV-UHFFFAOYSA-N	381.497	4.973	0	1	GJAF	
COCc1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)ccc1OC	66136603	WXSHRMIXEQZOEI-HSZRJFAPSA-N	388.467	4.608	0	1	GJAF	
CSc1nc(NCc2ccccc2)c2cnn(C[C@H](C)c3ccccc3)c2n1	72122844	KBYCOWGAFHHUTA-INIZCTEOSA-N	389.528	4.964	0	1	GJAF	
CCc1ccc(-c2csc(N3CCC[C@H]3C(=O)NC3CCCCC3)n2)cc1	82192008	RZNHXVTYMGFJRC-FQEVSTJZSA-N	383.561	4.790	0	1	GJAF	
COc1ccc(-c2noc3c(OC(C)=O)c4ccccc4c(OC(C)=O)c23)cc1	84714650	BIIHSBLQPKRWGO-UHFFFAOYSA-N	391.379	4.507	0	1	GJAF	
COP(=O)(OC)[C@H](OC(=O)COc1ccc(Cl)c(C)c1)c1ccccc1	103292606	SCZCGJGAADPOAL-SFHVURJKSA-N	398.779	4.755	0	1	GJAF	
Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1cn[nH]c1C	219068817	AEDPQSPNSNOFKV-UHFFFAOYSA-N	384.483	4.585	0	1	GJAF	
COc1cc(O)c(-c2c(C)cc(O)c3c(OC)cccc23)c2c1C(C)=N[C@@H](C)C2	238788524	MPHSSHOBWPITHI-ZDUSSCGKSA-N	391.467	4.997	0	1	GJAF	
COc1ccc(/C=C\c2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC	473135989	MKFOSSOUEAENMG-QBFSEMIESA-N	385.419	4.675	0	1	GJAF	
CC(=O)N(C)c1cccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586988526	KJYWPSJXMKAXCB-UHFFFAOYSA-N	394.430	4.802	0	1	GJAF	
Fc1ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c1F	586998160	HCBDOTGAZHQJOE-RJRFIUFISA-N	379.160	4.503	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(/C=C\c3cc4c(cc3Br)OCO4)nc12	586999252	WVVJRLOSQYILCQ-IHWYPQMZSA-N	392.640	4.581	0	1	GJAF	
FC(F)=C(C[C@H]1CCCN1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	587087133	BFFMCLUZNYTWHQ-SSDOTTSWSA-N	381.732	4.865	0	1	GJAF	
CN(CC(F)(F)F)[C@@H]1CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O	587103527	IZTVGHVEGYDLRK-CYBMUJFWSA-N	396.412	4.798	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2c(Cl)c(Cl)cnc2[nH]1)C(C)(C)C	587202955	COKISIGPFDKPIZ-JTQLQIEISA-N	387.311	4.747	0	1	GJAF	
CC(=O)C[C@@H]1CCCC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587353814	PAFISTWBUIXTOS-YTJPUZGESA-N	382.431	4.798	0	1	GJAF	
CCc1ccc2c(c1)C(=O)c1ccccc1[C@]21CC(=O)c2cc(C)cc(N)c2O1	587406400	GWPUWRISLGSBGI-RUZDIDTESA-N	383.447	4.593	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-n3ccnc3)cc1Cl)CC2=O	587462220	NSSUUJRIUVGFEQ-FQEVSTJZSA-N	382.847	4.890	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(C(=O)OCC)[nH]c3ccccc13)CC2=O	587487321	WMLAPLQWBFCRIA-IBGZPJMESA-N	393.439	4.709	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1ccncc1	587584911	BXHKGXKWZBCENX-RDGATRHJSA-N	395.414	4.693	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(C)(C)Br)N1	587670155	IAXVRFHKQHFOMW-RMLUDKJBSA-N	379.111	4.511	0	1	GJAF	
CC(=O)[C@H](c1ccccc1)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587813780	PUFSAMJGANYIHH-KNMUDHKVSA-N	390.296	4.710	0	1	GJAF	
CC[C@@]1(c2ccc(O)cc2C)N[C@H](C)Cc2ccc(F)c(Br)c21	587835417	WALMRFOCKAEURV-BLVKFPJESA-N	378.285	4.790	0	1	GJAF	
COc1ccc(NC(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1	587863121	RGNZSKANLNXQOD-UHFFFAOYSA-N	391.349	4.666	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1ccc(C(C)C)cc1	587870649	ONWBLVZNEMLNJI-UHFFFAOYSA-N	382.435	4.931	0	1	GJAF	
COc1ccc2c(c1OC)[C@](C)(c1ccccc1Br)N(C)[C@@H](C)C2	962570123	HTNZVUKDPBWNHZ-RBZFPXEDSA-N	390.321	4.606	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@@H](c1ccc(COc3cccc(Cl)c3)o1)NCC2	962909250	LBIPUSDZWVJQCG-OAQYLSRUSA-N	385.895	4.604	0	1	GJAF	
C[C@H]1C[C@]2(CN1Cc1ccccc1)c1ccsc1CCN2Cc1cccnc1	962996208	OFLPMJNBGJZBOY-CYFREDJKSA-N	389.568	4.691	0	1	GJAF	
CCOC(=O)CC[C@]1(c2ccc(Cl)cc2)NCCc2cccc(Cl)c21	963390403	IZUJSCUEXISPFW-HXUWFJFHSA-N	378.299	4.726	0	1	GJAF	
COc1ccc(CCCCO[C@@H](Cn2ccnc2)c2ccc(OC)cc2)cc1	1772631201	MHAGRLZWSZQJKK-QHCPKHFHSA-N	380.488	4.681	0	1	GJAF	
Cc1ccc(CN2[C@H]3CCC[C@H]2CC(NC(=S)NCc2ccccc2)C3)cc1	1377628	YJFJTKJLVSGBCL-GOTSBHOMSA-N	393.600	4.545	0	3	GJAF	
COc1cc(F)ccc1-c1csc([C@@](O)(c2ccccc2)C(F)(F)F)n1	61929554	MFTMMJDDQARNBS-KRWDZBQOSA-N	383.366	4.756	0	3	GJAF	
Cc1c(-c2ccc(Cl)cc2)[nH]c(=O)n1C1CCN(Cc2ccccc2)CC1	592271	ZCDDPEAAEDRNJF-UHFFFAOYSA-N	381.907	4.642	0	1	GJAF	
COc1ccc(Cc2nc3cc(C(F)(F)F)ccc3n2CCCN(C)C)cc1	1656589	YLEBLYRTFAZEDM-UHFFFAOYSA-N	391.437	4.606	0	1	GJAF	
CC[C@@H]1CCCCN1c1ccc2[nH]c(=O)c(CSCc3ccccc3)nc2n1	4048637	UCCVQPWDMLJMFU-QGZVFWFLSA-N	394.544	4.520	0	1	GJAF	
CCCCN(C)C(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1	6875839	PBGZFRCPCBGRBJ-RTWAWAEBSA-N	398.572	4.943	0	1	GJAF	
NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2O[C@H]1c1ccccc1	13833890	AGWZVHUGWRALAD-QFIPXVFZSA-N	388.423	4.766	0	1	GJAF	
CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(F)cc1)CCCCC3	28968850	FAGLJGFRSMDZBW-UHFFFAOYSA-N	393.462	4.772	0	1	GJAF	
O=C1C[C@H](O)C[C@H](/C=C/c2c(Cl)cc(Cl)cc2Oc2ccccc2)O1	29409011	OJTHMHWHGOIVPG-WHIKILRWSA-N	379.239	4.865	0	1	GJAF	
CC(C)=CC[C@H](O)/C(C)=C/[C@@H](O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1	40394028	NFXNEAJDYTXPLG-LAVZSXCBSA-N	398.499	4.533	0	1	GJAF	
COc1ccc(C(=O)[C@@H]2C[C@@H]2CN2CC=C(c3c[nH]c4ccccc34)CC2)cc1	45324453	AVQBFPTVHRARID-DENIHFKCSA-N	386.495	4.785	0	1	GJAF	
O=C(c1ccncc1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccc(O)cc1	64479726	FVFOJWOISVFOIP-HXUWFJFHSA-N	383.407	4.525	0	1	GJAF	
Cc1n[nH]c(C(=O)O)c1Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1	95553842	ZESPHCQLWTVFOP-UHFFFAOYSA-N	376.334	4.573	0	1	GJAF	
O=C(CSc1nccnc1-c1ccccc1Cl)Nc1cccnc1Cl	95561366	PBBJJZDGRLLXIH-UHFFFAOYSA-N	391.283	4.576	0	1	GJAF	
CCC/C=C\CO[C@@]1(c2ccc(Cl)cc2)SC=C(C)n2c1noc2=O	96914320	KYTNCWKDJZRCNR-XFHJGTJQSA-N	378.881	4.629	0	1	GJAF	
c1ccc(Cc2noc(-c3sc4ccccc4c3OC3CCNCC3)n2)cc1	169307401	FYTRUJSSIGLRMT-UHFFFAOYSA-N	391.496	4.673	0	1	GJAF	
COc1cc(/C=C\c2nc3cc(F)c(F)c(F)c3[nH]2)ccc1Br	586977121	NPOLBROMGTYLHE-HYXAFXHYSA-N	383.167	4.922	0	1	GJAF	
CC[C@H]1CN=C(Nc2ccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)S1	587415437	SEWLGVMOUWQEHL-KSFYIVLOSA-N	395.528	4.751	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(SC(F)(F)F)c(OC)c1)[C@@H](C2)C3=O	587421974	MVEUBKMWDCAWBQ-SGTLLEGYSA-N	396.386	4.804	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)([C@H](C)c1ccc(OC)c(OC)c1)CC2=O	587478961	LFMPDJJRMVOHJG-FATZIPQQSA-N	384.472	4.890	0	1	GJAF	
CC[C@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568795	NEEAJAPANFBLFU-DENIHFKCSA-N	382.362	4.938	0	1	GJAF	
CCOC(=O)c1c([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]c2cc(F)ccc12	587637259	YZNFCAOLIINYPJ-CYBMUJFWSA-N	390.455	4.598	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3nc(Cl)ccc23)N1	587706615	RAXIEZSQMBIVHG-BCTVWOGZSA-N	394.675	4.742	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(F)cc2N(C)C)N1	587726480	IYSJZSAXQXTCKR-WLRWDXFRSA-N	395.291	4.591	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cn(C)c3ccccc23)N1	587757148	NISQTVQOYFQAJP-FKIZINRSSA-N	387.296	4.878	0	1	GJAF	
COc1cc(C)c(/C=C/[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1	587773322	QLMIOIJJPDFEJH-JZIJIAHKSA-N	391.284	4.589	0	1	GJAF	
CCN(CC)c1ncc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)s1	587853162	LBSWDKGITOJVRB-MGPLVRAMSA-N	398.345	4.515	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nc(-c2cccnc2)nc(C)c1C	587871643	LTZRSRIDDBCDMD-UHFFFAOYSA-N	389.434	4.546	0	1	GJAF	
COC(=O)c1ccc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c2c1OC	587955224	INRBDIRMFIRELR-IBGZPJMESA-N	386.451	4.733	0	1	GJAF	
CC(C)CCOc1cc2nc(C[C@H]3CCC(=O)[C@H]3C)[nH]c2cc1Br	587963565	OQOBNZCFCIDBSD-QWHCGFSZSA-N	393.325	4.908	0	1	GJAF	
Fc1ccc2c(c1)OCCC[C@]21NC2(CC2)Cc2ccc(Br)cc21	961749094	LMALFXDEBQTUCS-FQEVSTJZSA-N	388.280	4.683	0	1	GJAF	
COc1cc2c(cc1OC)[C@](Cc1ccccc1C)(c1ccco1)N(C)[C@@H](C)C2	962636422	SGALUSVGLTZVSF-AVRWGWEMSA-N	391.511	4.968	0	1	GJAF	
Cc1ccc([C@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1O	962959227	SIQQKLXOJOVBNA-FQEVSTJZSA-N	391.433	4.634	0	1	GJAF	
Cc1ccc([C@]2(c3cccc(F)c3)c3c(F)cccc3C[C@@H]3CCCN32)nc1	963097947	OHDHQVCUUUWENL-GBXCKJPGSA-N	376.450	4.981	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@]1(CCCCCCC(=O)O)C1CC1	963270698	QTRDASRSHWJWSR-FQEVSTJZSA-N	394.353	4.968	0	1	GJAF	
O[C@H](Cn1cncc1-c1cc2cc(Br)ccc2[nH]1)c1ccccc1	1857749928	KTIRFPFFOXIVKR-LJQANCHMSA-N	382.261	4.528	0	1	GJAF	
C[C@H](Cc1ccc(OCc2cc(Cl)ccc2Cl)cc1)N(C)CC(=O)O	1857768709	NNFJJFKWEGESIF-CYBMUJFWSA-N	382.287	4.520	0	1	GJAF	
CC(C)=C[C@H](O)CC(C)=CC[C@@H](O)C(C)=CCOc1ccc2ccc(=O)oc2c1	2356590015	BEXXMQMYZNOIOC-RBBKRZOGSA-N	398.499	4.533	0	1	GJAF	
Cc1ncoc1C(=O)N1CCC[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1	12223686	DPDCNABHDYITJD-SFHVURJKSA-N	390.439	4.510	0	3	GJAF	
CC(C)[C@@H](CSc1ccccc1)N1CCN(Cc2ccccc2)CCC1=O	15937569	ISQPGZBBUHCHRU-JOCHJYFZSA-N	382.573	4.538	0	3	GJAF	
CCc1nc(Cl)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	13814648	ODRMXBSDOYWKNE-UHFFFAOYSA-N	397.706	4.982	0	1	GJAF	
Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(F)cc1	26279932	MCBLVXIQNPHAMG-UHFFFAOYSA-N	398.503	4.712	0	1	GJAF	
CNc1ccc(-c2cn3cc(Br)ccc3n2)cc1Br	28710761	GROMDMHNCXRYRO-UHFFFAOYSA-N	381.071	4.568	0	1	GJAF	
CC[C@H]1[C@@H]2[C@@H]3Cc4ccc(OC)cc4[C@]2(CCN3CC2CCC2)CC(=O)[C@@H]1C	29222804	QRFWDSLATKWFKE-XAFSWBELSA-N	381.560	4.615	0	1	GJAF	
O=C(Nc1ncc(C(F)(F)F)o1)[C@@H]1c2ccccc2Oc2ccc(F)cc21	38934031	DMOMHABJGPEXOA-OAHLLOKOSA-N	378.281	4.709	0	1	GJAF	
COc1ccccc1-c1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)s1	40431265	OROBWVWNGHIFAT-UHFFFAOYSA-N	384.453	4.681	0	1	GJAF	
CN(C)C(=O)Cn1c(-c2ccco2)c(C2CCCCC2)c2ccc(C(=O)O)cc21	45392577	QCGJGMRYULFEMW-UHFFFAOYSA-N	394.471	4.735	0	1	GJAF	
c1csc(CCNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1	64708367	IEQIEKQPSFBCBG-UHFFFAOYSA-N	375.453	4.742	0	1	GJAF	
Cc1nc(N)nc2c1c(CCc1ccccc1Cl)cn2Cc1ccccc1	72177342	QWMBFDASGKYDOU-UHFFFAOYSA-N	376.891	4.809	0	1	GJAF	
C[C@]1(c2cccc(CC(=O)c3ccc(C(F)(F)F)cc3)c2)CCSC(N)=N1	96174269	TWHJYHNDUGQACZ-LJQANCHMSA-N	392.446	4.798	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2CC[C@H]3CC[C@H]1/C(=C/c1ccc(-c4ccco4)cc1)CN2C3	100813607	CYPOFYBINIXHML-ZSDJQWOASA-N	377.484	4.623	0	1	GJAF	
Cc1cc(C)n2nc(SCc3nc(-c4ccccc4Cl)cn3C)nc2c1	113421666	MXEDKTLGMHCWED-UHFFFAOYSA-N	383.908	4.692	0	1	GJAF	
CCN1C=CN(C[C@H](O)c2cc(-c3ccc(F)cc3)nc3cc(F)ccc23)C=C1	169337634	LNCJPFSSWVSIIH-QHCPKHFHSA-N	393.437	4.793	0	1	GJAF	
CC1=CCC[C@@]2(C)O[C@@H]2[C@H](O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COc1ccon1	253637101	CSCZSOHGNMQSJO-QYYQSERESA-N	389.536	4.761	0	1	GJAF	
FC(F)(F)c1cc(Br)c2[nH]c([C@@H]3COc4ccccc4O3)nc2c1	586918552	OUJJRUPBWHQILN-ZDUSSCGKSA-N	399.166	4.857	0	1	GJAF	
Nc1c(-c2nc3c(F)cnc(Cl)c3[nH]2)sc2cc(Br)ccc12	587031946	QRPUFXNMRWFIIQ-UHFFFAOYSA-N	397.660	4.977	0	1	GJAF	
COc1ccc(-c2nc3cccc4c3c(c2CC(=O)O)-c2ccccc2C4=O)cc1	587106239	HKBDWHHSBCNAPN-UHFFFAOYSA-N	395.414	4.749	0	1	GJAF	
Oc1c(Br)ccc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c12	587120406	HTIVFFCHQZOHGM-UHFFFAOYSA-N	397.154	4.593	0	1	GJAF	
CCOC(=O)Cc1c(-c2ccc(Br)cc2)nc2cccc3c2c1CC3	587207511	FYDUHUCAXIYYCG-UHFFFAOYSA-N	396.284	4.869	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cccc(OCc4ccccc4)c1)[C@@H](C2)C3=O	587442203	IYHIRKZBNYDDPX-OFVILXPXSA-N	386.447	4.937	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(Cl)nc3scc(C)n13)CC2=O	587499467	NGSCXGSJDIZJOK-CQSZACIVSA-N	376.865	4.722	0	1	GJAF	
COc1ccc2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(O)nc2c1	587522403	FDQYVMLYJMBIBB-NRFANRHFSA-N	375.424	4.534	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(C(F)(F)F)n1	587555940	MSBCQYWSWLUVLX-QFBILLFUSA-N	387.313	4.509	0	1	GJAF	
C[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3c4cc5c(O)nc(O)nc5nc4CC[C@]3(C)[C@H]1CC2	587561557	JPQQVKULJJAEGN-RLSPKTNSSA-N	391.515	4.875	0	1	GJAF	
C[C@@]1(c2oc3ccccc3c2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587574972	HLMQFKOXUFVOHG-WZONZLPQSA-N	387.391	4.598	0	1	GJAF	
C[C@]1(c2cccc3cnccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589946	YXMSQDSPXDESCT-ZJSXRUAMSA-N	383.403	4.817	0	1	GJAF	
C[C@@H](OC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1	587598990	CZXRNMNUJLLKBS-GQWLDOHISA-N	376.408	4.500	0	1	GJAF	
COc1cccc2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)oc12	587616662	LRJQJBALCGXIRD-CVDCTZTESA-N	388.375	4.850	0	1	GJAF	
CO[C@H](C)c1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2N)cc1	587623366	RCTGPMWNEVQGJO-SECBINFHSA-N	385.265	4.763	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(-c3ccccc3)[nH]2)N1	587794427	UWPJCPQTQJVRKP-BBATYDOGSA-N	386.268	4.602	0	1	GJAF	
COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)cc1C	587805749	HOMTZBZJPYOANO-WLRWDXFRSA-N	394.284	4.537	0	1	GJAF	
CC(=O)c1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587815511	NFVALERXCDALCV-NSPYISDASA-N	376.269	4.589	0	1	GJAF	
CC[C@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21	587836485	VXCNRTODBPFLHZ-JEOXALJRSA-N	392.268	4.505	0	1	GJAF	
O=C1N(Cc2ccccc2)c2ccccc2[C@@]12Nc1ccccc1-n1cccc12	653691254	PYTBVOHTYWWGMY-VWLOTQADSA-N	377.447	4.693	0	1	GJAF	
CC(C)(C)NC(=O)[C@H](c1cccc(Cl)c1)N(C=O)Cc1ccc(Cl)cc1	1857566665	LDLKFDNJJNVMDZ-SFHVURJKSA-N	393.314	4.608	0	1	GJAF	
Oc1nc(CCCCN2CCC(Cc3ccccc3)CC2)nc2ccsc12	1857602304	XXNGWRDKZQELRJ-UHFFFAOYSA-N	381.545	4.674	0	1	GJAF	
CC(=O)OCC=C(C)CCC=C(C)C(=O)OCC=C(C)CCC=C(C)C(=O)O	2356418914	AGAVMZLTUOZPDI-UHFFFAOYSA-N	392.492	4.523	0	1	GJAF	
Cc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)cc1	61896071	OGVNXHULCJOWTJ-AREMUKBSSA-N	398.506	4.834	0	3	GJAF	
CC[C@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1cccc2ccccc12	775715	HGIKJKRENSAPEC-KXBFYZLASA-N	394.515	4.929	0	1	GJAF	
CCN(CC)C(=O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1	9433491	IYGZISPDPMJSJW-SFTDATJTSA-N	396.556	4.840	0	1	GJAF	
Cc1cccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(=O)O)c12	11536164	VKCHKAQCSBEZSI-UHFFFAOYSA-N	390.386	4.652	0	1	GJAF	
Cn1c(=O)sc2cc(CCCCN3CCC(c4ccccc4)CC3)ccc21	13440622	HNSXISBJVADGBQ-UHFFFAOYSA-N	380.557	4.802	0	1	GJAF	
O=C(CCc1cn(Cc2ccc(F)cc2)c2ccc(F)cc12)Nc1ccncc1	13556620	DTBVITMDJKOHDB-UHFFFAOYSA-N	391.421	4.934	0	1	GJAF	
COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCCCC4)ccc32)cc1	28818016	QSLOOQBYTWFYSN-VWLOTQADSA-N	394.559	4.527	0	1	GJAF	
COc1ccc(CCNC(=O)[C@@H](C)c2cccc(Oc3ccccc3)c2)cc1O	43076708	DPUSTGGGFVVSSS-KRWDZBQOSA-N	391.467	4.656	0	1	GJAF	
CCOC(=O)c1ccc(-c2ccc3ncnc(N(C)Cc4ccc(C)o4)c3c2)o1	66167379	IBQYWOSSLRSJQP-UHFFFAOYSA-N	391.427	4.604	0	1	GJAF	
CCOc1ccccc1-c1nc(CN2CCN(c3ccc(C)c(C)c3)CC2)co1	72102097	IIHHIJXGOCWYTL-UHFFFAOYSA-N	391.515	4.679	0	1	GJAF	
CCOc1cc(/C=C2\OC(=O)C(Cl)=C2Cl)ccc1OCc1ccccn1	103229241	FHKOJWSHWJJAGD-YBEGLDIGSA-N	392.238	4.646	0	1	GJAF	
COC(=O)c1cc(-c2ccccc2)c(C(=O)OC)c(-c2ccc3ccccc3n2)n1	103269689	GUBYJWACGLXQGL-UHFFFAOYSA-N	398.418	4.537	0	1	GJAF	
CC1=C(C(=O)Nc2ncccc2C)[C@@H](c2ccc(F)cc2)C2=C(O)CCCC2=N1	104705348	ZEVGVNNNSYBGHV-HXUWFJFHSA-N	391.446	4.976	0	1	GJAF	
O=C(N/N=C/c1cc(C(F)(F)F)c2ncccc2c1)[C@@H]1C[C@H]1c1ccccc1	115596159	KDWQHEPFWKJVQJ-RYZSJLKPSA-N	383.373	4.507	0	1	GJAF	
CC(C)c1nn(-c2ccccc2)cc1-c1nc2cc(Br)cnc2[nH]1	473111859	BUBFGWPDTDCTGQ-UHFFFAOYSA-N	382.265	4.697	0	1	GJAF	
CC(=O)N[C@H](CSCc1ccccc1)c1nc2ccc(C(F)(F)F)cc2[nH]1	586973802	RFDFCRVNKDFBDZ-QGZVFWFLSA-N	393.434	4.692	0	1	GJAF	
Fc1c(Br)cc2nc(Cc3csc(-c4ccco4)n3)[nH]c2c1F	587018152	USSBFFMZHHTFTG-UHFFFAOYSA-N	396.216	4.911	0	1	GJAF	
Cc1nc(COc2cccc(-c3nc4cc5c(cc4[nH]3)OCCCO5)c2)cs1	587020272	KZFHGQJHEWUSMJ-UHFFFAOYSA-N	393.468	4.735	0	1	GJAF	
Cc1csc(SCc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)n1	587021505	MPNYYQRPDIDNIJ-UHFFFAOYSA-N	381.482	4.985	0	1	GJAF	
CC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)cc(Br)c3[nH]2)c1	587048859	BJISHTNAIUMCTB-UHFFFAOYSA-N	378.657	4.913	0	1	GJAF	
O=C(O)c1ccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1	587138135	ASRYBPCZRAFSTQ-UHFFFAOYSA-N	394.333	4.572	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2c(F)c(F)c(F)c(F)c2[nH]1	587168451	WSZLNCPMQMXDNO-JTQLQIEISA-N	396.319	4.627	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c[nH]nc1-c1ccc(C(F)(F)F)cc1)O2	587380117	ARIJWJUBBDPYGL-QGZVFWFLSA-N	387.361	4.693	0	1	GJAF	
CC[C@]1(c2ccc(OC(=O)C(C)(C)C)cc2)CC(=O)c2cc(C)cc(N)c2O1	587404759	ZFNVGOYDKAESLN-HSZRJFAPSA-N	381.472	4.799	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccc(F)cn1)CC2=O	587473313	ZZWRVKXOZKSCRM-HSZRJFAPSA-N	377.415	4.788	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2cc(F)ccc2[nH]1	587567010	BIEWVCBKBWGTKN-KNQAVFIVSA-N	375.355	4.716	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12Cc1cccc3cccc2c13	587605181	YDNVHEQZJDAPAG-DHLKQENFSA-N	380.399	4.959	0	1	GJAF	
Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1C1CC1	587750161	GXJFNROQLVBOEU-OVWNDWIMSA-N	377.301	4.965	0	1	GJAF	
CCN(CC)[C@@H]1CCCC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587756983	TVZDCJPKBAGHQK-VVFCZOMOSA-N	383.349	4.602	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(-c3ccccc3)[nH]n2)N1	587791163	FPKZXXLNMBSKJV-WYRIXSBYSA-N	386.268	4.602	0	1	GJAF	
Cc1oc2c(c1C)[C@@]1(CCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587826958	HGPUDYDJFNEDDS-APBUJDDRSA-N	378.285	4.912	0	1	GJAF	
CCC[C@@]1(c2ccc(O)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587833340	MWPVZBPKBNLOLB-BUXKBTBVSA-N	378.285	4.872	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1ccc(Cl)cc1C	587871357	UTTKJELKXGENBO-UHFFFAOYSA-N	388.826	4.769	0	1	GJAF	
Nc1cccc(Br)c1-n1c(O)cc(-c2ccc(Cl)cc2)c1O	587934615	JCBJFWZJNOHIIV-UHFFFAOYSA-N	379.641	4.554	0	1	GJAF	
CC[C@@]1(Cc2nc3cc(-n4cccn4)c(F)cc3[nH]2)CC(=O)c2ccccc2C1	587962235	WBZIBWLUMDENSE-QHCPKHFHSA-N	388.446	4.656	0	1	GJAF	
Cc1cc2c(cc1F)[C@](C)(c1cccc(OC(=O)c3ccccc3)c1)NCC2	962296832	HKZHKKXIMOAHDB-DEOSSOPVSA-N	375.443	4.763	0	1	GJAF	
Cc1c(F)ccc2c1[C@H](c1ccccc1OCc1ccc3c(c1)OCO3)NCC2	962371226	GONMESSMANBLIH-DEOSSOPVSA-N	391.442	4.677	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1cc3sccc3nc1Cl)N(C)[C@H](C)C2	962618765	DTCHQZBTSNHYJD-NSPYISDASA-N	388.920	4.933	0	1	GJAF	
CC[C@]1(c2cc(Cl)ccc2OC)c2cc(OC)c(OC)cc2C[C@H](C)N1C	962628871	QNWBOTIAIQIFJL-RCDICMHDSA-N	389.923	4.896	0	1	GJAF	
CCC(=O)C[C@]1(C2CC2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963818921	VCCZTWMUNBSIOG-RUZDIDTESA-N	388.511	4.867	0	1	GJAF	
COc1ccc(CNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1	1772585506	REOJOWVHLHWXJQ-UHFFFAOYSA-N	398.470	4.980	0	1	GJAF	
CN(CCCN=c1cc[nH]c2ccccc12)CCC12CC3CC(CC(C3)C1)C2	1772656563	IUCQPQXFRBGLIA-UHFFFAOYSA-N	377.576	4.997	0	1	GJAF	
Cc1cccc([C@H]2CCCN2CCCn2nnc(-c3ccccc3Cl)n2)c1	1857617811	RRADGYNJIQIPSI-HXUWFJFHSA-N	381.911	4.529	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)c1cc(O)nc2cc(Br)ccc12	1857633141	TVFWXKIBQKIYPV-UHFFFAOYSA-N	377.625	4.609	0	1	GJAF	
COc1cc(C(=O)O[C@@H]2CC(C)=CCC[C@](C)(O)C=C[C@H]2C(C)C)ccc1O	2356457041	AXMOKBGJJAVUOP-NOXFTYBFSA-N	388.504	4.636	0	1	GJAF	
C[C@@H]1[C@@H](O)CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@@H]5COC(=O)C5)CC[C@@]2(C)[C@@H]4CC[C@@H]13	2356700336	IKMZTNDBPDBMFA-VRRRELLLSA-N	386.576	4.959	0	1	GJAF	
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccno1	13682484	QADFJIBZNAGJJL-UHFFFAOYSA-N	389.333	4.506	0	3	GJAF	
COc1ccc(-c2noc(-c3ccoc3)c2C(=O)NCC2CCCCC2)cc1	773983	ZPKPSXIELMZEEK-UHFFFAOYSA-N	380.444	4.920	0	1	GJAF	
Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1C	3814606	DLSZETGYSLQFMY-UHFFFAOYSA-N	394.418	4.578	0	1	GJAF	
Cc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1	13441295	ZJRXUBXQPXFSRJ-UHFFFAOYSA-N	375.516	4.795	0	1	GJAF	
Cc1cccc(O)c1N1C(=O)NCc2nc(Sc3ccc(F)cc3)ccc21	27321329	WGYQEXWZIXQLSE-UHFFFAOYSA-N	381.432	4.747	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	33820783	JRNKMLBWEKPKCU-GBRGSWSWSA-N	390.564	4.686	0	1	GJAF	
FC(F)(F)Oc1ccc(Nc2ncnc3nn(Cc4ccccc4)cc23)cc1	64527416	MCHVJFBHJMRGMC-UHFFFAOYSA-N	385.349	4.517	0	1	GJAF	
Clc1ccccc1-c1nc(CNC2CCN(Cc3ccccc3)CC2)co1	72185930	AMMMVLKVYQYVBJ-UHFFFAOYSA-N	381.907	4.749	0	1	GJAF	
CCCN(CC1CC1)c1nc(N[C@H](C)CC)nc(Oc2ccc(OC)cc2)n1	82066598	PZUOHXJXLZGCOU-OAHLLOKOSA-N	385.512	4.509	0	1	GJAF	
CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2ccc(F)cc2)C1	82214953	SLQQOTCUGMDTKX-DLBZAZTESA-N	396.510	4.534	0	1	GJAF	
CCCC[C@H]1CCCCCCc2cc1c(/C=c1\[nH]/c(=C3/C=CC=N3)cc1OC)[nH]2	100303193	JFJGSGABCGVJGJ-KIZPIYQRSA-N	391.559	4.709	0	1	GJAF	in-vitro
COc1ccc(NC(=S)N2CC[C@@H]3C[C@@H]2c2c(Cl)cccc23)c(OC)c1	103055873	KHEKXNDMOURSKY-SJKOYZFVSA-N	388.920	4.988	0	1	GJAF	
CCOc1ccccc1[C@H]1CCC(=O)N1Cc1ccc(OC(F)(F)F)cc1	167369409	WRGMMITXYNGNLI-QGZVFWFLSA-N	379.378	4.848	0	1	GJAF	
CCOCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc(F)cc1)[C@@H]23	169333646	QJAXPEQSLDRKEJ-BUZMGHMJSA-N	388.571	4.707	0	1	GJAF	
Cc1ccncc1N1C(=O)N(c2ccc3ncsc3c2)[C@@H](C(F)(F)F)[C@@H]1C	169706610	RLSJJXLVBPZKRJ-MEDUHNTESA-N	392.406	4.766	0	1	GJAF	
Cc1cc(O)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1	473152725	VTKCOTFVRNNOBG-UHFFFAOYSA-N	396.414	4.858	0	1	GJAF	
Clc1cc2nc(-c3ccnc(Br)c3Cl)[nH]c2c(Cl)n1	587005735	POTXCPUVKXCMHO-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
OCCc1ccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1	587110436	WUWPGXWLUNOSLP-UHFFFAOYSA-N	388.311	4.726	0	1	GJAF	
Fc1cc2[nH]c(-c3cc4cnccc4nc3C(F)(F)F)nc2cc1-n1cccn1	587115958	HBVYLQFSSHATNW-UHFFFAOYSA-N	398.323	4.517	0	1	GJAF	
Clc1cc(I)cc(-c2nc3cncc(Cl)c3[nH]2)c1	587182696	OPJIZIPZELTYEZ-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
CN(C)/C=C/[C@@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340511	VCVKZAMFMVHJOW-FJYVLNHRSA-N	383.463	4.750	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccccc1OCC(F)(F)F)CC2=O	587463069	VSIBWIAFAAJRGP-GOSISDBHSA-N	380.362	4.992	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1F)(C1CCN(C)CC1)CC2=O	587466082	JOBGPARMHOIFAG-XMMPIXPASA-N	397.490	4.686	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc3cccc(C(=O)O)c13)CC2=O	587488537	KMHYLDQNINKIJI-HXUWFJFHSA-N	376.408	4.903	0	1	GJAF	
CCCn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C2CC2)n1	587580750	JFEHFDUFJOHSFO-AUSIDOKSSA-N	390.439	4.579	0	1	GJAF	
Cc1ccc(-n2cccn2)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587582398	PFALLQRIQIPQOK-XUZZJYLKSA-N	398.418	4.589	0	1	GJAF	
COC(=O)C(=O)c1c(-c2c(Cl)ccc(F)c2Cl)[nH]c2cccc(F)c12	587634006	PGGJKXYLQMWLPD-UHFFFAOYSA-N	384.165	4.776	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCOc3ccc(Cl)cc32)N1	587695197	INQHKSQJEXFEKM-YPMLDQLKSA-N	396.687	4.802	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2[nH]c3nccc-3cc2Cl)N1	587699380	SGYSLONVSVAICO-ZKANADHPSA-N	394.675	4.693	0	1	GJAF	
Cc1cc(/C=C/[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C)n1	587767316	AJRHDUGMHRIWBQ-ROLZCXJJSA-N	375.285	4.889	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2coc(-c3ccccc3)n2)N1	587775641	SRKPNNMHXJBPPC-ADLMAVQZSA-N	387.252	4.867	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cnc3ccoc3c2)N1	587777583	BAPJYXILPDTVAO-XTZNXHDOSA-N	375.241	4.527	0	1	GJAF	
CCc1ccc2c(c1)[C@]1(CCO2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587833649	GZHDHBXMPPIHJV-YUNKPMOVSA-N	390.296	4.711	0	1	GJAF	
COc1cc(C)c([C@@]2(C)c3ccsc3CCN2Cc2cccn2C)cc1OC	962397631	KCJZZVOMGYYSLT-HSZRJFAPSA-N	396.556	4.734	0	1	GJAF	
COc1cc(N(CC2CC2)c2ccc(C)c(C)c2)ccc1C(=O)[C@@H]1C[C@@H]1C(=O)O	1772643802	HYAQXBPDSJIQND-RTWAWAEBSA-N	393.483	4.764	0	1	GJAF	
Clc1ccc(-c2cnc3cnc(-c4cnn(Cc5ccccc5)c4)cn23)cc1	1857584709	LXIOERRJJQRKKH-UHFFFAOYSA-N	385.858	4.962	0	1	GJAF	
COc1cc(-c2[nH]nc3ncc(-c4ccc(Cl)cc4)cc23)cc(OC)c1OC	1857601802	BPUVRWKUFVMWST-UHFFFAOYSA-N	395.846	4.971	0	1	GJAF	
C[C@@]12C[C@H]3C[C@@](C(=O)N[C@H]4CC[C@H](CN)CC4)(C1)C[C@@](c1ccccc1)(C3)C2	1911575059	ZLLSUBJAZKRRIU-CCGKQAKGSA-N	380.576	4.548	0	1	GJAF	
O=C(CCC(=O)N1CCN(C2CCCCCCC2)CC1)c1ccc(Cl)cc1	13561102	BLXUBAALBLPPCU-UHFFFAOYSA-N	390.955	4.560	0	1	GJAF	
CCCCNC(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12	13801081	GTSKJKLIBMLPHF-UHFFFAOYSA-N	376.287	4.767	0	1	GJAF	
CC(C)N(Cc1ccnn1C)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12	27991771	NENGYRJEKQNWLQ-UHFFFAOYSA-N	386.499	4.548	0	1	GJAF	
O=C(Nc1ccc2ccccc2c1)NC1CCN(C[C@]23C=C[C@H](CC2)C3)CC1	28710019	ZEMNTOCNSZRROT-HOYKHHGWSA-N	375.516	4.782	0	1	GJAF	
CN(CCOc1ccc(-c2ccccc2)cc1CC1CCCCC1)CC(=O)O	28958324	IRAMELNUYKKEFZ-UHFFFAOYSA-N	381.516	4.872	0	1	GJAF	
O=C(N[C@@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@@H]12)C(F)(F)F	29037481	JNJFNFCZHXIGJI-DYVFJYSZSA-N	396.796	4.834	0	1	GJAF	
O=C(NC(=O)c1ccccc1C(F)(F)F)NC1c2ccccc2-c2ccccc21	43070103	FYLINPHDUYEVNW-UHFFFAOYSA-N	396.368	4.915	0	1	GJAF	
CN1CCN(C(=O)[C@@H](Cc2ccccc2)c2ccccc2)[C@H](c2ccccc2)C1	95555734	JREUVLWRFWPBLC-DQEYMECFSA-N	384.523	4.528	0	1	GJAF	
COC(=O)[C@H]1[C@@H](c2ccc(/C=C/Cc3ccccc3)cc2)C[C@H]2CC[C@H]1N2C	100921462	IOQBOELZPGCGID-GRMSXTDKSA-N	375.512	4.682	0	1	GJAF	
COCCNCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1	145497962	ZZOQGPOKTOYNRU-FQEVSTJZSA-N	396.512	4.738	0	1	GJAF	
Clc1ccccc1[C@@H]1C[C@H](c2cccc(Br)c2)N=C2N=NNN21	213603963	ODOZGAONIWIFMB-CABCVRRESA-N	390.672	4.832	0	1	GJAF	
OCc1ccccc1-c1cccc(-c2nc3ccc(Br)nc3[nH]2)c1	586895403	ZMASJHJDJCPPCD-UHFFFAOYSA-N	380.245	4.547	0	1	GJAF	
Oc1nccc2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c12	586997954	GCZWVTCYFBHFIO-UHFFFAOYSA-N	396.244	4.672	0	1	GJAF	
Cc1cc(-c2nc3cc4c(cc3[nH]2)OCO4)ccc1-c1ccc(C(=O)O)c(F)c1	587145059	SNEKGGLEAADHQT-UHFFFAOYSA-N	390.370	4.771	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(Cl)c(N)c(C(F)(F)F)c1)O2	587380372	DNMDJPFYELDYCU-QGZVFWFLSA-N	384.785	4.712	0	1	GJAF	
Cc1ccc([C@]2(CC(C)(C)CC(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1	587406290	FXBKRFKBHZTTHW-HSZRJFAPSA-N	381.472	4.637	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(Cl)cc1)(c1cnccn1)CC2=O	587460207	GNLKBUKHZKCCSG-JOCHJYFZSA-N	394.858	4.697	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc3c(cc1SC)OCCO3)CC2=O	587491092	IFZRHRLOCKOVFA-KRWDZBQOSA-N	386.469	4.544	0	1	GJAF	
Cc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(F)c1F	587557330	MTBDNZFLZWLPJL-VGSWGCGISA-N	382.362	4.856	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC=CC=C2Br)N1	587678467	COEZUPNTNNYOAO-QLJPJBMISA-N	399.101	4.723	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc3ccc(F)cc3s2)N1	587733757	OKUWMAGQTOLLFC-PWJLMRLQSA-N	395.272	4.961	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(F)c(F)cc32)N1	587734912	SNEAHVWZFKCYDA-YYSFKGJASA-N	382.223	4.590	0	1	GJAF	
COc1ccc2[nH]cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2c1	587801930	IGYGEKJAMWCQPF-OVWNDWIMSA-N	389.268	4.702	0	1	GJAF	
CC[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587807691	LKJOIZQJYCCMDV-CWTRNNRKSA-N	378.285	4.785	0	1	GJAF	
COc1ccc(/C=C/[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587809011	PIMYZWZWLIEXGD-MYUWCCDSSA-N	376.269	4.886	0	1	GJAF	
CC(C)OCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21	653808733	GNQWHOMHHBWRLS-UHFFFAOYSA-N	396.487	4.832	0	1	GJAF	
C[C@H](c1cccc(Cl)c1)[C@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962957767	CNKXESCHGOFQFA-ISRYQQMVSA-N	386.225	4.715	0	1	GJAF	
CCOC(=O)C[C@]1(c2ccc(Cl)s2)c2c(F)cccc2C[C@@H]2CCCN21	963111112	REZVGNAWQDFREC-XOBRGWDASA-N	393.911	4.758	0	1	GJAF	
Cc1ccc([C@]2(C)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)s1	963177385	NMFGFFKTJRJCOK-CZUORRHYSA-N	389.826	4.591	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@@]1(C)c1nc2ccc(Cl)cc2[nH]1	963289008	HLLMUJMVHDSLBN-SFHVURJKSA-N	390.712	4.730	0	1	GJAF	
C[C@H]1CN(C(=O)CC2CCCCC2)CCN1C(=S)Nc1ccc(Cl)cc1	1857577941	GDWHGSDKYIIXTN-HNNXBMFYSA-N	393.984	4.540	0	1	GJAF	
C[C@]1(c2cccc(C=CC(=O)Nc3ccc(Cl)cc3)c2)CCSC(=N)N1	1857627858	NFDMMLYHZFVISM-HXUWFJFHSA-N	385.920	4.868	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](CC(C)=O)Nc1c-2ccc2cc3c(cc12)OCO3	2356451119	TWNKSIHSYJMZMV-KRWDZBQOSA-N	391.423	4.698	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccccc2)[C@H]1C(=O)NCCOc1ccccc1	4215298	JBNCHJYHUWPSPG-XZOQPEGZSA-N	394.515	4.896	0	1	GJAF	
CCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21	14974463	BZSWMIRBZAALJX-UHFFFAOYSA-N	390.925	4.623	0	1	GJAF	
Cc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12	14977256	BYCAERLPWMCTIO-KRWDZBQOSA-N	379.456	4.829	0	1	GJAF	
CN(C)Cc1cc(OCCF)ccc1Sc1ccc(Br)cc1N	28870427	ZGPGDMLZVXIWAH-UHFFFAOYSA-N	399.329	4.592	0	1	GJAF	
c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)[C@H]2CCC[C@@H]4CC2)cc1	29484833	XXVQXGKSBMSCHX-SJORKVTESA-N	397.482	4.910	0	1	GJAF	
Oc1ccc(N2CCN3C[C@H]2CC[C@H]3C(c2ccccc2)c2ccccc2)cc1	36271465	IBXZWXRNPDSFTR-NOZRDPDXSA-N	384.523	4.877	0	1	GJAF	
COc1ccc(C(=O)Nc2ccc(C)c(Nc3nc(-c4cccnc4)c[nH]3)c2)cc1	40402160	LQKJZECPLMTFEG-UHFFFAOYSA-N	399.454	4.785	0	1	GJAF	
O=C(NC12CC3CC(CC(C3)C1)C2)c1nc(Cl)n(-c2ccccc2)c1Cl	45365995	NBLDWPZCYAEJHC-UHFFFAOYSA-N	390.314	4.878	0	1	GJAF	
CC1=Nc2ccc(Cl)cc2[C@@](O)(c2ccc(C)cc2)N1CCN1CCCCC1	72122724	BAKRJLKWGGXQFY-QHCPKHFHSA-N	397.950	4.693	0	1	GJAF	biogenic
CCOc1ccccc1-c1nc(CN2CCN(c3cccc(C)c3C)CC2)co1	72183789	AADOOCIHOHIZFQ-UHFFFAOYSA-N	391.515	4.679	0	1	GJAF	
CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(Nc3ccccc3)cc12	96273883	PHAHLUBDERYKHR-UHFFFAOYSA-N	399.450	4.954	0	1	GJAF	
CCCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1ccc(OC)cc1	100703406	YRXAIDIYHJGCLJ-INIZCTEOSA-N	397.500	4.907	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(-c4ccccc4F)cc1)CN32	101026024	LCIIRLMFWOLXDF-OGBVAIKVSA-N	377.459	4.532	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1cccc(OC(C)C)c1	166992678	CUHWSDROJUVQOG-APWZRJJASA-N	383.488	4.601	0	1	GJAF	
CC(C)(O)[C@H]1CCC[C@@H](C(=O)N2CC[C@]3(C)c4ccccc4C[C@@H]2C3(C)C)C1	218966869	MAHUUQSSRQKYNT-XDSPWSPCSA-N	383.576	4.705	0	1	GJAF	
O=C1NCCc2[nH]c(-c3cccc4ccc(Oc5cccc(Cl)c5)nc34)cc21	222375134	SOEBVEZGKJJGMP-UHFFFAOYSA-N	389.842	4.962	0	1	GJAF	
COc1cc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2cc1C	587019781	WFZSAVGUEJHCLH-UHFFFAOYSA-N	393.472	4.571	0	1	GJAF	
N=c1[nH]c(-c2cccc(-c3nc4ccc(Br)c(F)c4[nH]3)c2)cs1	587020613	CLCRGGYFFSZREM-UHFFFAOYSA-N	389.253	4.668	0	1	GJAF	
C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2N1	587126920	OTPSIOLZSCKFOY-JVXZTZIISA-N	389.303	4.753	0	1	GJAF	
Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cc4cn[nH]c4cc3[nH]2)c1	587198586	MGRBGPMFZRBIID-UHFFFAOYSA-N	377.448	4.786	0	1	GJAF	
CC(=O)NC1(c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)CCC(C)CC1	587234397	MDBPKZYRCBGLHK-UHFFFAOYSA-N	389.805	4.656	0	1	GJAF	
CCc1ccccc1NC(=O)c1nc2c(Br)cc(Cl)cc2[nH]1	587240570	FVRNEBLZNLTNSO-UHFFFAOYSA-N	378.657	4.794	0	1	GJAF	
N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2cc(Cl)cc(F)c2[nH]1	587258584	OKGIRNIFQTYUDF-KRWDZBQOSA-N	396.853	4.927	0	1	GJAF	
Cc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1	587335743	IDOLXAOIEZYYPC-FYYLOGMGSA-N	377.415	4.817	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C\N(C)C)(c1ccc(Cl)cc1Cl)O2	587377675	XMUCPVIWGVNCFY-HCZHMGAMSA-N	391.298	4.820	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@@H]([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C1	587515892	XBJDQDFEMILKPR-MZNJEOGPSA-N	399.531	4.936	0	1	GJAF	
CCC[C@]1(c2ccc(N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587581380	WESGHCFOJWNKPD-NFBKMPQASA-N	375.424	4.632	0	1	GJAF	
COc1c(C)cc(C)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587596944	XQUWHIFOVTXVHD-WMZHIEFXSA-N	376.408	4.721	0	1	GJAF	
CC(C)(CN1CCCCCC1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587597439	VEPKHPYGJCSEOQ-OFNKIYASSA-N	395.499	4.625	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccnc2)(C2CCC2)N1	587776353	WVUBIOYORYXDMF-BUXKBTBVSA-N	375.285	4.561	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)c2ccccc2)N1	587812648	KCVLROUXXFFJIQ-BLVKFPJESA-N	376.269	4.611	0	1	GJAF	
CCOC(=O)COc1cccc(-c2nc(-c3ccc(F)c(F)c3)cs2)c1	587922719	XTXIAVLTFAKPNE-UHFFFAOYSA-N	375.396	4.697	0	1	GJAF	
CN(C(=O)Cc1ccc2occc2c1)[C@@H](CN1CCCCC1)c1ccccc1	621431464	KGQXRXFQJOVKHW-QFIPXVFZSA-N	376.500	4.661	0	1	GJAF	
CCn1c([C@@]2(C)NCCc3cccc(-c4ccccc4)c32)nc2c(O)cccc21	962672070	VNXJONKOIDJJDT-VWLOTQADSA-N	383.495	4.838	0	1	GJAF	
Clc1ccc2c(N3CCN(Cc4c[nH]c5ccccc45)CC3)ccnc2c1	1772612933	YSZQCJMJIIWGKU-UHFFFAOYSA-N	376.891	4.692	0	1	GJAF	
Oc1nc(-c2ccccc2)c2ccc(-c3cccc(N4CCOCC4)c3)cc2n1	1772634576	JTFRPVFPGUHQHB-UHFFFAOYSA-N	383.451	4.506	0	1	GJAF	
C[C@@H]1c2onc(-c3ccc4ccccc4n3)c2CCN1C(=O)c1ccc(F)cc1	1857598599	KGFXBWZIVFHWJW-CQSZACIVSA-N	387.414	4.788	0	1	GJAF	
c1ccc(COc2cccc3c2c(=Nc2cccnc2)[nH]n3-c2cccnc2)cc1	1857763334	CRZAZTKCKLTVME-UHFFFAOYSA-N	393.450	4.560	0	1	GJAF	
CSc1nc(Nc2cccc(O)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1	1857769024	UCAYUUMNGQYDBJ-CQSZACIVSA-N	391.500	4.801	0	1	GJAF	
COC(=O)c1ccc2c(c1)C[C@]1(O2)[C@@H](C)CC[C@H](OC(=O)CC(C)C)C1(C)C	2356610455	KWSVMEHTFOXRLY-FOMLIJIXSA-N	388.504	4.561	0	1	GJAF	
O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc2ccccc2c1	17484666	RVIVTVVRVLEHRM-UHFFFAOYSA-N	384.464	4.952	0	3	GJAF	
CCc1ccccc1NC(=O)NCc1ccc2c(c1)CCN2C(=O)c1ccccc1	8611683	SMEZRCATIIZJIU-UHFFFAOYSA-N	399.494	4.774	0	1	GJAF	
O=C(c1ccc(F)cc1)C1CCN(CC[C@H]2CCc3ccccc3C2=O)CC1	13471630	CWYWUEUVHLRQJP-LJQANCHMSA-N	379.475	4.556	0	1	GJAF	
Fc1ccc(CC2CCN(CCCCN3OCC4(CCCC4)CO3)CC2)cc1	26745666	CFFKBAVELTXZAU-UHFFFAOYSA-N	390.543	4.600	0	1	GJAF	
Cc1ccc([C@H](CCN(C)C)NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1	28653998	OMRJBBSDIBHVPT-BNCSFYMNSA-N	390.449	4.836	0	1	GJAF	
Cn1nc(C(C)(C)C)cc1NCc1coc(-c2ccccc2Br)n1	72101188	RHVHJBXZQJLHCZ-UHFFFAOYSA-N	389.297	4.747	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2ccccc2)n1	82132275	HZBLKZCKIXYOJL-XLIONFOSSA-N	380.536	4.544	0	1	GJAF	
C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc(F)cc2)C1	82140438	FVIIJVRLYSFZNK-HZPDHXFCSA-N	396.510	4.755	0	1	GJAF	
CN(C)c1ccc(-c2c[nH]c(CNc3ccnc4cc(Cl)ccc34)n2)cc1	95562467	DBSMSHMVRFAZST-UHFFFAOYSA-N	377.879	4.956	0	1	GJAF	
NCCCCN(Cc1nccc2c1[nH]c1ccccc12)[C@@H]1CCCc2cccnc21	145837098	ZGIHVBKQAQIYMQ-HSZRJFAPSA-N	399.542	4.730	0	1	GJAF	
O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1CSCCOc1ccccc1	169343331	ZJAWFUBPEDMNMB-ISLLPAKDSA-N	390.545	4.793	0	1	GJAF	
C[C@H](C1=CC=C2[C@@H]3CC[C@@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C=O	257157379	RDMXTBHNRSLEKA-SBEHTTFISA-N	384.608	4.892	0	1	GJAF	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3c(C)ccc4ccccc34)[nH]c2c1	586882820	BJRABHLVHHYYFX-UHFFFAOYSA-N	393.512	4.722	0	1	GJAF	
O=Cc1ccc(OCc2occc2-c2nc3cccc(Br)c3[nH]2)cc1	586901630	UZNJATKSKMUOCB-UHFFFAOYSA-N	397.228	4.977	0	1	GJAF	
CC(=O)N[C@H](CSCc1ccccc1)c1nc2cccc(C(C)(C)C)c2[nH]1	586973070	NBHDBZFUTGZKFO-LJQANCHMSA-N	381.545	4.971	0	1	GJAF	
CC(=O)c1ccc2nc(COc3ccc(Cl)cc3Br)[nH]c2c1	586976038	BMMPKZKFOMLKAB-UHFFFAOYSA-N	379.641	4.760	0	1	GJAF	
Oc1ccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2c1	587000832	RVDULKGWHUQZJB-UHFFFAOYSA-N	395.260	4.705	0	1	GJAF	
Cc1ccnc2[nH]c(-c3cccc(N=c4[nH]c(-c5ccccn5)cs4)c3)nc12	587021804	RMXUFZNTRVMYIR-UHFFFAOYSA-N	384.468	4.617	0	1	GJAF	
COc1cc(Cl)cc(C=O)c1OCc1nc2cc(Cl)cc(Cl)c2[nH]1	587064579	CSKURHGDYDDTBL-UHFFFAOYSA-N	385.634	4.923	0	1	GJAF	
NC[C@@H](Cc1ccc(Cl)cc1)c1nc2cc(Cl)cc(Br)c2[nH]1	587071299	ZTFFNGDLEABLHR-SNVBAGLBSA-N	399.119	4.917	0	1	GJAF	
C[C@H](c1ccc(N(C)C)cc1)c1nc2cc(Br)c(F)c(F)c2[nH]1	587195808	NOZYZCKQGDHWFN-SECBINFHSA-N	380.236	4.821	0	1	GJAF	
COc1cccc(COc2ccccc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587401274	VPMXVVNAXUXSTM-QHCPKHFHSA-N	389.451	4.871	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1nccc4ccccc14)[C@@H](C2)C3=O	587434951	CBMFHLVFYZDGDP-HFZDXXHNSA-N	393.442	4.935	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCc3nn(-c4ccccc4)cc31)CC2=O	587478684	SRYMPVDZWCHROV-XMMPIXPASA-N	388.467	4.727	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(Cc1ccc(OC)c(OC)c1C)CC2=O	587485022	XYWHZFPGNXDEAJ-QHCPKHFHSA-N	384.472	4.637	0	1	GJAF	
CCOC(=O)c1ccc(CC[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587524313	MGNBOROOOBHPAS-IBGZPJMESA-N	378.468	4.709	0	1	GJAF	
C[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3Cc4nc5nc(O)nc(O)c5cc4C[C@]3(C)[C@H]1CC2	587560916	BPKYXJXZOGHVJE-CRHSVXJWSA-N	391.515	4.560	0	1	GJAF	
Cc1nccn1-c1ccccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587576479	JEJYOLBEYFLXLX-XUZZJYLKSA-N	398.418	4.589	0	1	GJAF	
C[C@@]1(c2ccc3ccccc3n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587587263	NHHLCCWNNXMNDH-QPPBQGQZSA-N	383.403	4.817	0	1	GJAF	
C[C@H](Oc1ccccc1)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587597793	WIAAGFNBJJWNFI-UYGSHGSRSA-N	376.408	4.580	0	1	GJAF	
CC(=O)Sc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587615612	YVNQROBLEWSUFA-SIKLNZKXSA-N	392.432	4.734	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCc1sc(Cl)cc12	587616515	DEQSLHKLKGNATP-XLIONFOSSA-N	384.840	4.910	0	1	GJAF	
Fc1cccc2[nH]c(-c3ccc(Br)cc3)c(N3CCOCC3)c12	587632207	GATLWDOVWCCFKP-UHFFFAOYSA-N	375.241	4.573	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3ccc(Cl)nc32)N1	587702703	FBKVSLYDJZGODI-MGNBDDOMSA-N	395.703	4.751	0	1	GJAF	
CCOc1ccc(C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587803947	YKQGHKHWSZAZSJ-RNODOKPDSA-N	392.312	4.979	0	1	GJAF	
CCC[C@]1(c2c(C)n[nH]c2C)N[C@H](C)Cc2ccc(F)c(Br)c21	587805177	SGZMOLXHUUUVTQ-MLCYQJTMSA-N	380.305	4.506	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCCCCC(=O)O)N1	587824906	BBVSOWNSBJHMFP-XIKOKIGWSA-N	386.305	4.763	0	1	GJAF	
CC(=O)Sc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587847962	VJJGQMSLRRUMEE-XTZNXHDOSA-N	394.309	4.850	0	1	GJAF	
c1ccc(O[C@H]2CCCN(c3nc(-c4cccnc4)nc4ccccc34)C2)cc1	733304074	WVMAGUMOQGLWNQ-FQEVSTJZSA-N	382.467	4.740	0	1	GJAF	
Cc1cc2c(cc1F)[C@]1(NCC2)c2ccccc2C(=O)c2oc3cc(O)ccc3c21	962089841	HYGUJWJTBPDPDW-RUZDIDTESA-N	399.421	4.568	0	1	GJAF	
N=C1SCCN1C[C@]1(c2ccccc2)NCCc2cccc(-c3ccccc3)c21	962672463	YFHAMNKCRMBVOJ-RUZDIDTESA-N	399.563	4.726	0	1	GJAF	
Cc1c([C@@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)cnn1-c1ccc(Cl)cn1	963102904	GJZHCFSMBONRFH-JTSKRJEESA-N	396.897	4.652	0	1	GJAF	
COc1ccccc1C(=O)c1cnc(Nc2cccc(Cc3ccccc3)c2)[nH]1	1857585486	DTSZPWZOZUOTOP-UHFFFAOYSA-N	383.451	4.984	0	1	GJAF	
COc1cc(-c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)cc(OC)c1OC	1857594473	XYNYEUFCBLQASG-UHFFFAOYSA-N	378.350	4.788	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1[C@@H]1CCC[C@H](O)C1	1857767695	SJAJBAHCGJNBDA-RPWUZVMVSA-N	396.575	4.895	0	1	GJAF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3C=CC4=C(CNC4=O)[C@]3(C)[C@@H](O)C[C@@H]12	2356804892	VBGJQOIQMQDGJB-CLQVAKIRSA-N	383.576	4.619	0	1	GJAF	
Cc1ccc(-n2cc(CN[C@H](C)c3cnn(C)c3)c(-c3ccc(F)cc3)n2)cc1	12386666	YDHCCEYOSMVWFD-QGZVFWFLSA-N	389.478	4.571	0	3	GJAF	
CN1OC[C@@H]2CN(C(=O)C(C)(C)C)[C@H](c3cccc(Oc4ccccc4)c3)C[C@@H]21	61924039	QYCZUINVCBZJJN-NYVOZVTQSA-N	394.515	4.660	0	3	GJAF	
CCOc1ccc2nc(NC(=O)[C@@H](Cc3ccccc3)n3cccc3)sc2c1	5055258	ZCOZGMFIPWHMIM-LJQANCHMSA-N	391.496	4.919	0	1	GJAF	
Cc1ccc2cccc(OCc3c(C)ccc(N4CCC[C@@H]4CO)c3C)c2n1	13490014	POLBDTQXKIYKEN-HXUWFJFHSA-N	376.500	4.700	0	1	GJAF	
N=C(Nc1ccccc1I)Nc1cccc2ccccc12	13733814	BQFWRQMKLMLBDM-UHFFFAOYSA-N	387.224	4.903	0	1	GJAF	
CC(=O)O[C@@H]1[C@H](C)[C@@H]2CC[C@H](C)C3=C2[C@@H]2C(=CC3)CC(C)(C)[C@H](OC(C)=O)[C@H]21	14949017	NOEYXOCPONNRST-OGPILIJXSA-N	386.532	4.835	0	1	GJAF	biogenic
CCOC(=O)c1c(C)nn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C	14956511	PHEZYPUTJBTEKX-UHFFFAOYSA-N	380.288	4.703	0	1	GJAF	
Cc1cc(C(=O)Cn2c(=O)n(Cc3ccccc3)c3ccccc32)ccc1Cl	26727554	WQTJMLGHKIOQLJ-UHFFFAOYSA-N	390.870	4.696	0	1	GJAF	
C[C@@H]1S[C@@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N(CC(=O)O)C1=O	27769127	FHEUMYJRDUHANH-QKKBWIMNSA-N	399.512	4.824	0	1	GJAF	
O=C1NC(=O)/C(=C/c2ccc(OCCn3ccc4cc(Cl)ccc43)cc2)S1	29396208	GTLCNUFBLWXPOK-WQRHYEAKSA-N	398.871	4.698	0	1	GJAF	
CN(C)c1ccc2cc(NC(=O)CCc3ccc(C(F)(F)F)cc3)ccc2n1	36351759	QCKPBMHWCHELBM-UHFFFAOYSA-N	387.405	4.891	0	1	GJAF	
O=C(O)/C=C/c1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1	38466553	BAXFMLZOUPMNQW-ZHACJKMWSA-N	398.462	4.804	0	1	GJAF	
COc1cc(OC)c2c(=O)cc(/C=C/c3ccc(C(F)(F)F)cc3)oc2c1	43012770	MFMXKJHUXAYJSS-VMPITWQZSA-N	376.330	4.999	0	1	GJAF	
CN(CCCNCc1coc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccc1	72184570	ZZXAVPIMWDLLAO-UHFFFAOYSA-N	389.421	4.977	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)NCc2ccccc2Cl)c(-c2ccccc2)n1	82133637	WZIHQTGWOGELLD-OAHLLOKOSA-N	394.906	4.937	0	1	GJAF	
CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2ccc(F)cc2)C1	82139611	HFPRJZYRMRXZNK-CVEARBPZSA-N	396.510	4.755	0	1	GJAF	
CCCN(C)Cc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1	96174023	ZGOYDTRNNMURFM-UHFFFAOYSA-N	396.498	4.895	0	1	GJAF	
Cc1nn(-c2ccccc2)c(-c2ccccc2)c1[C@@H]1CC(c2cccc(N)c2)=NN1	103220744	QZOFLSWAOLIEQR-QHCPKHFHSA-N	393.494	4.869	0	1	GJAF	
CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)cc1	586940218	XIRRRCHIGRTIDN-CQSZACIVSA-N	385.533	4.604	0	1	GJAF	
C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)nc2[nH]1	587068432	ACSDXOSZPYHYOR-VIFPVBQESA-N	378.657	4.750	0	1	GJAF	
CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cc(Cl)c(F)cc2[nH]1	587198070	GAKYCTUDBNZYOO-UHFFFAOYSA-N	394.837	4.881	0	1	GJAF	
NC(=O)Nc1ccc(-c2nc3cc(-c4nc5ccccc5s4)ccc3[nH]2)cc1	587244058	WGGZLCPGYBIMER-UHFFFAOYSA-N	385.452	4.997	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3ccc(F)cc3C2)[C@H]1c1ccc(F)cc1	587336644	QUUBIFCPTQRIOI-UPVQGACJSA-N	392.401	4.957	0	1	GJAF	
C[C@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350697	XXWAFSDJJHIZLG-NFBKMPQASA-N	388.398	4.682	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Cc3ccc(Cl)nc3)cc1)O2	587379475	IVOZDDDPKXSSCG-FQEVSTJZSA-N	378.859	4.923	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(OC)c1Cl)CC2=O	587459991	KCGASUNHESAHLE-QGZVFWFLSA-N	376.836	4.722	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(Cl)cc1)(c1ncc[nH]1)CC2=O	587462856	QZJMKRXQLJHXQP-OAQYLSRUSA-N	382.847	4.630	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc3cccc(OC(C)=O)c3n1)CC2=O	587488765	JLBVYOLVMWCKOT-NRFANRHFSA-N	391.423	4.525	0	1	GJAF	
Nc1ncccc1[C@@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587508308	OZPCKESEQWQQCO-DEOSSOPVSA-N	388.442	4.591	0	1	GJAF	
CN(C)c1nc2ccccc2c(O)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587515002	ZODGWHADWZOPIL-HXUWFJFHSA-N	388.467	4.592	0	1	GJAF	
CC(=O)N1C[C@H]2CC[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3cccc1c32	587518824	QOBNDPNGEUWJPK-CRICUBBOSA-N	387.479	4.670	0	1	GJAF	
O=C1C[C@@](c2ccccc2)(c2cccnc2C(=O)O)Oc2c1ccc1c2CCCC1	587518958	RJWASKCZFMJVET-RUZDIDTESA-N	399.446	4.568	0	1	GJAF	
O=C1C[C@@H](c2sc(N3CCCC3)nc2Cl)Oc2c1ccc1c2CCCC1	587535507	LTDQMRJKBPJUAF-INIZCTEOSA-N	388.920	4.982	0	1	GJAF	
CC(C)[C@@]1(c2ccc(F)cn2)N[C@H](C)Cc2cc(Br)c(F)cc21	587729688	HLEIPGJWOXUINT-ADLMAVQZSA-N	381.264	4.556	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc(F)ccc1C[C@H]2C	587731183	KRPVUZMARJJZNK-BFKGZMGPSA-N	378.260	4.697	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2CCOc3ccccc32)N1	587832240	BAZDOHZECOJWQV-LCCAYYTGSA-N	376.269	4.730	0	1	GJAF	
COc1cccc(C(=O)c2ccc(-c3nc4cnc(C(F)(F)F)cc4[nH]3)cc2)c1	587932985	SWHIERSIYVVNDO-UHFFFAOYSA-N	397.356	4.883	0	1	GJAF	
CC[C@]1(Cc2nc3c(F)c(F)c(F)c(F)c3[nH]2)CC(=O)c2ccccc2C1	587960958	ONXQRPMLRIMDTJ-HXUWFJFHSA-N	376.353	4.887	0	1	GJAF	
CCCCCCOc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl	653709034	MVJOJIBFQPFEIO-UHFFFAOYSA-N	381.929	4.692	0	1	GJAF	
C[S@@](=O)c1ccc([C@H](NC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl	653786665	CUHQSVYNOIRCHU-AFMDSPMNSA-N	387.936	4.575	0	1	GJAF	
CCCCCc1ccc([C@@]2(C(=O)OCC)NCCc3ccc(F)c(C)c32)cc1	962148663	SRQAGOUTJNAFPX-XMMPIXPASA-N	383.507	4.819	0	1	GJAF	
Cc1nc2cccc([C@@]3(C)c4cccc(F)c4CCN3[C@H]3CCSC3)c2o1	962696682	GORQCWJDGVZYST-OYHNWAKOSA-N	382.504	4.902	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccc(CN3CCC3)cc2)(C2CC2)N1	962947497	NQHBKQZTUXIEHS-QFQXNSOFSA-N	385.555	4.952	0	1	GJAF	
Fc1cccc2c1[C@](CC1OCCO1)(c1ccc(Cl)cc1)N1CCC[C@H]1C2	963117350	YXNQJWHPOZUBFB-AVRDEDQJSA-N	387.882	4.506	0	1	GJAF	
O=C(CCc1ccc2c(c1)OCO2)NCc1ccc(-c2ccc(Cl)cc2)cc1	1772622581	KCYOKVIGGKVBTF-UHFFFAOYSA-N	393.870	4.985	0	1	GJAF	
O=C1CCc2ccc(OCCCCCCN3CCc4ccccc4C3)cc2N1	1772628324	BIIFFVLUGVJJJX-UHFFFAOYSA-N	378.516	4.569	0	1	GJAF	
CC(C)[C@@H]1CC[C@]2(C)C1=CC[C@]1(C)[C@@H]2C[C@H](O)[C@]2(C)[C@H]3O[C@@](C)(CC[C@H]12)[C@H]3O	2356325274	NLVZPTYDJZNGCY-OPSWHPSFSA-N	388.592	4.711	0	1	GJAF	
COc1cc(OC)c2c(O)cccc2c1-c1ccc2c(c1OC)[C@@H](C)N[C@@H](C)C2	2356709221	SWYXAUNAFCABGT-UONOGXRCSA-N	393.483	4.833	0	1	GJAF	
C[C@H](COc1ccccc1)OC(=S)N(C(=O)c1ccco1)c1ccccc1	3648407	KPDBUKLZFLLZDU-MRXNPFEDSA-N	381.453	4.695	0	1	GJAF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@](=O)(O)CP(=O)(O)O	13507255	ROIDNMZVDQIXIS-XGGJEREUSA-N	380.358	4.743	0	1	GJAF	
Cc1cccc(CC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1	13673597	HETWNUWNSXPLBQ-UHFFFAOYSA-N	388.496	4.739	0	1	GJAF	
COC(=O)C[C@@H](c1ccccc1)[C@H](C(=O)N(C(C)C)C(C)C)c1ccccc1	36159837	DSVMDASVIIFAHY-JTHBVZDNSA-N	381.516	4.763	0	1	GJAF	
CC(C)n1cc2c3c(cccc31)[C@H]1C[C@H](C(=O)NC3CCCCC3)CN(C)[C@@H]1C2	39834266	KEMOOQHMCGCZKH-QTGUNEKASA-N	393.575	4.631	0	1	GJAF	
CC(C)(C)[C@H](F)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1	40956681	TYEIFASWDOAMRJ-QGZVFWFLSA-N	389.342	4.819	0	1	GJAF	
CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2c(cc13)OCN(Cc1ccccc1)C2	45300025	HVKOBAHQAQCNNS-GGBSJPMNSA-N	388.555	4.727	0	1	GJAF	
C[C@H]1CN(c2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)C[C@@H](C)N1	53244035	USXVDGJVBMSMLM-CALCHBBNSA-N	384.483	4.743	0	1	GJAF	
Cc1cccc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)n1	73196527	JIERRIRFENJBGS-UHFFFAOYSA-N	388.446	4.864	0	1	GJAF	
C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)N[C@H]3CCCC[C@@H]3C)c(-c3ccco3)n2)C1	82141888	ZCAWTFIKYBLQGG-ZMMAXQRCSA-N	396.535	4.527	0	1	GJAF	
O=C(O)c1c[nH]c2cc(F)c(-c3ccc(OCC[C@H]4CCCO4)cc3)c(F)c12	217999258	XIMYTEHKYZIYMR-CYBMUJFWSA-N	387.382	4.759	0	1	GJAF	
COC(=O)c1cc2nc([C@H]3CCCC(=O)CC3)[nH]c2c(F)c1Nc1ccccc1	586883996	JFCHGRCWMVDDSK-ZDUSSCGKSA-N	395.434	4.849	0	1	GJAF	
Cc1cc(Br)c(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1F	587137665	DZUJUTIECBPFOC-UHFFFAOYSA-N	377.213	4.601	0	1	GJAF	
Cc1ccc2c(ccc3nc(C[C@@H](N)c4ccc(Br)cc4F)[nH]c32)n1	587145337	WWZJAGXGXVVLIF-OAHLLOKOSA-N	399.267	4.564	0	1	GJAF	
CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc(C)cc3F)nc2c1	587146003	ZNLGCKCAHOUXST-UHFFFAOYSA-N	377.213	4.617	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2c(F)c(F)c(F)c(F)c2[nH]1	587235375	KFSMMOWJZVMMGY-RKDXNWHRSA-N	387.377	4.670	0	1	GJAF	
C[C@]1(c2c(N)cc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328096	AUGDEPCWXIAPOT-UGKGYDQZSA-N	399.368	4.666	0	1	GJAF	
C[C@]1(c2cc(Cl)ccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328789	KCEBYXMZSVIAGV-TZIWHRDSSA-N	383.806	4.854	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCOc3cc(F)ccc32)[C@H]1c1ccc(F)cc1	587334324	MAWPOHSKVQHTAW-JTHBVZDNSA-N	394.373	4.707	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(F)ccc1NC(=O)OC(C)(C)C)O2	587386285	VELDUNGZXDWZGV-SFHVURJKSA-N	386.423	4.770	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1sc(-c3ccc(O)cc3)nc1C)O2	587413923	RCVUHLDHMQWALH-OAQYLSRUSA-N	380.469	4.595	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C(=O)c1ccc(C)c(C)c1)(c1ccccc1)[C@@H](C2)C3=O	587445973	QQIYZHCTSGUJKG-HFZDXXHNSA-N	398.458	4.838	0	1	GJAF	
CC1=C(Br)[C@@]2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12	587683858	PHWYMIIJCDSEDG-PSLIRLAXSA-N	389.106	4.780	0	1	GJAF	
COc1c(Cl)cccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587697421	WCGIMBZRMGZLSO-JDNHERCYSA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(C)(C)Oc3ccccc32)N1	587832921	LOHZIWDXTSSBJN-ODXCJYRJSA-N	390.296	4.927	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(Cl)ccn1	587864187	DHYASNFZIYXFGD-UHFFFAOYSA-N	395.768	4.705	0	1	GJAF	
CN(C)CCOc1ccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c2c1	587951086	WCAQPDBEUODBNY-UHFFFAOYSA-N	387.483	4.886	0	1	GJAF	
COc1cccc(C[C@@]2(C)c3cccc(F)c3CCN2[C@H]2CCSC2)c1F	962720309	TVLRHIAMDSUEPT-AOMKIAJQSA-N	389.511	4.795	0	1	GJAF	
CC[C@@]1(c2ccc(F)c(C(F)(F)F)c2)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963021407	IYBPEKCCYRQQFU-YUNKPMOVSA-N	392.396	4.551	0	1	GJAF	
CCOC(=O)CCCC[C@]1(c2cc(C)ccc2C)NCCc2ccc(O)cc21	963340854	JAZDKDHJMUUWPB-XMMPIXPASA-N	381.516	4.522	0	1	GJAF	
C[C@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(C(F)(F)F)cc1)c1ccccc1	1857572224	XTINARULCYTRIK-SJCJKPOMSA-N	394.418	4.827	0	1	GJAF	
COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(Cc4ccco4)C3)cc2)c1	12589299	UYLNIKLFRKSBRV-HXUWFJFHSA-N	390.483	4.806	0	3	GJAF	
O=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1ccc2c(c1)CCC2	6717875	OSFWZQSZUPUCDJ-UHFFFAOYSA-N	383.451	4.730	0	1	GJAF	
CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(Cl)c3)o2)c1	13611294	LBKSEXFJQLMCIG-UHFFFAOYSA-N	392.864	4.541	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3C)CC1)C2	13744623	UXCHLNWWKFZKMW-NRFANRHFSA-N	393.527	4.670	0	1	GJAF	
COc1cc2ccccc2cc1C(=O)OC[C@H]1CCN(Cc2ccccc2)C1	13755892	DQVBBLPRBXLLEL-IBGZPJMESA-N	375.468	4.527	0	1	GJAF	
C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C=C\C=C\C=C(/C)C(=O)N[C@@H](C)COC	14611913	LVYNFVWIKWLONP-UNSUFORISA-N	387.564	4.662	0	1	GJAF	
CC(C)N(CC[C@]1(c2ccccc2Cl)C[C@H]2CCCCN2C1=O)C(C)C	26258140	STJVPYVWBVWAEB-XMSQKQJNSA-N	376.972	4.872	0	1	GJAF	
Cc1c(F)cccc1-c1[nH]c(C(F)(F)F)nc1-c1ccc(S(C)(=O)=O)cc1	27094936	WJSCDGRDLBNHEF-UHFFFAOYSA-N	398.381	4.614	0	1	GJAF	
N=c1sc(-c2ccccn2)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl	29463501	HNEAGXJQNVRUIT-UHFFFAOYSA-N	391.205	4.801	0	1	GJAF	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1	29463748	MTFLJVGKZMUMAM-NDJPSFBPSA-N	399.918	4.846	0	1	GJAF	
CCOC(=O)C[C@@H](Sc1nc2ccccc2[nH]1)C(=O)c1ccc(Cl)cc1	39200834	FZIDJKVMIVPZDO-MRXNPFEDSA-N	388.876	4.513	0	1	GJAF	
NCc1cccc(-c2cccc(CNC3CCN(Cc4ccccc4)CC3)c2)c1	45191566	WBJSTYSEQXRPAF-UHFFFAOYSA-N	385.555	4.567	0	1	GJAF	
C[C@@]1(CCc2ccccc2)NC(=N)NC(=N)[C@@H]1c1ccc(Cl)c(Cl)c1	45194986	ADXQHNLSBREFSE-LPHOPBHVSA-N	375.303	4.573	0	1	GJAF	
CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)s3)cc2c1	66101652	INVPBBNVQUIUCU-UHFFFAOYSA-N	385.485	4.857	0	1	GJAF	
CCN(CC)CCNC(=O)c1sc(-c2cccs2)nc1-c1ccccc1	71341434	RTANSORMFHMHFQ-UHFFFAOYSA-N	385.558	4.610	0	1	GJAF	
Cc1cc(-c2cc(F)cc(F)c2)ncc1[C@H]1CCCN1C(=O)c1cncs1	72176042	MYLCEWGNUDSKAU-GOSISDBHSA-N	385.439	4.769	0	1	GJAF	
O=c1cc(N2CCCCC2)oc2c(-c3ncc(-c4cccnc4)s3)cccc12	100078009	KTNVYMDQZQKDQR-UHFFFAOYSA-N	389.480	4.969	0	1	GJAF	
CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](C)C(=O)O	169622523	BSSPZJCPGUJIQC-KWECEVBASA-N	391.552	4.692	0	1	GJAF	
O=C(O)c1cccc(Cc2c(-c3ccc(Cl)cc3)nn3cc(Cl)ccc23)n1	205658643	ZHJUUXGYOKLYRD-UHFFFAOYSA-N	398.249	4.992	0	1	GJAF	
C[S@@](=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586993952	MTYMSGWRICPXLC-MUUNZHRXSA-N	385.444	4.556	0	1	GJAF	
Cc1cc2nc(Cc3csc(NC(=O)OC(C)(C)C)n3)[nH]c2cc1Cl	587019456	NROUMOCQZJYCOK-UHFFFAOYSA-N	378.885	4.919	0	1	GJAF	
Cc1onc(-c2nc3cc4[nH]ncc4cc3[nH]2)c1COc1ccc(Cl)cc1	587075352	HCBDRMXBPDVFLX-UHFFFAOYSA-N	379.807	4.635	0	1	GJAF	
Oc1nc2cc3nc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)[nH]c3cc2[nH]1	587095370	VLPSQPPWGFKFSF-UHFFFAOYSA-N	386.255	4.849	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(=O)O)(c1cc(Cl)ccc1Cl)O2	587374208	HNHSDIQTLIWMIJ-IBGZPJMESA-N	394.254	4.610	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(-c3ccc(C(=O)O)cc3)cc1)O2	587406367	GNJAVPWUDDPOSO-DEOSSOPVSA-N	387.435	4.823	0	1	GJAF	
CCc1ccccc1NC(=O)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587514967	ZAJZAXZPWFMISW-DEOSSOPVSA-N	377.484	4.881	0	1	GJAF	
CCN(CC)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)o1	587569191	FUPQYIIGNLRICE-KNQAVFIVSA-N	379.412	4.534	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C(=O)O)c2Cl)N1	587697656	STGXOAMJJXBXRD-VPTHRUTESA-N	398.659	4.563	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc3ccc(F)cc3s2)N1	587733754	OKUWMAGQTOLLFC-BCTVWOGZSA-N	395.272	4.961	0	1	GJAF	
CC(C)[C@@]1(Cc2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587777917	JWBXIRBRTIKMPW-BFUOFWGJSA-N	377.301	4.611	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CCc1cccnc1	587864145	FTTSHDIJPGZAKW-UHFFFAOYSA-N	389.377	4.636	0	1	GJAF	
CCCCCCNC(=O)Oc1cccc(-c2ccc([C@@H](C)C(=O)O)cc2N)c1	653739112	TYFDFVOVTFVCLR-OAHLLOKOSA-N	384.476	4.793	0	1	GJAF	
CC(C)Cc1ccc([C@@H](C)C(=O)NCCCC(=O)Nc2ccc(F)cc2)cc1	653779488	YKWTZACUJOGWRS-QGZVFWFLSA-N	384.495	4.663	0	1	GJAF	
Cc1c(Cl)cn(Cc2ccc(F)cc2)c(=O)c1NC(=O)C1CCCCCC1	1857574072	YAQDFCQBXFQUGB-UHFFFAOYSA-N	390.886	4.906	0	1	GJAF	
CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C)sc3c2Cl)nc1	1857643218	QJEJYSYCZFORKT-ZWNMCFTASA-N	387.892	4.983	0	1	GJAF	
O[C@H]1CN2CCCCC=CCCC3=C[C@H]4CN5CCCCC=CCC[C@@](C2)([C@H]14)[C@@H]35	2356604034	OMWMVWFWKDXXTO-QWDLEPIUSA-N	396.619	4.547	0	1	GJAF	
CC(=O)OC[C@@H]1[C@@H]2[C@@H]3CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]21C	2356610979	DUQGTHMKPLWCMC-SLHRLVDASA-N	390.564	4.996	0	1	GJAF	
CC(C)NC(=O)[C@@]1(C)CCCCCN1C(=O)c1ccc(-c2ccccc2)cc1	61898661	UQGLOSIEZOROJG-XMMPIXPASA-N	378.516	4.653	0	3	GJAF	
CCCCCCC1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)NC[C@H](O)CC	4213329	ACGHPIRRULYDSC-LEOXJPRUSA-N	396.531	4.741	0	1	GJAF	
Fc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1Cl	13580907	ITVJXLSETRHMPT-UHFFFAOYSA-N	375.835	4.848	0	1	GJAF	
COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(C)(C)C=C4)c(OC)c1	13864653	OKOXOPFUXQVSRU-UHFFFAOYSA-N	394.423	4.670	0	1	GJAF	
COc1ccccc1N1CCN(CCCC2=CCCc3cccc(OC)c32)CC1	25987219	VMCRBYMNSSSNGZ-UHFFFAOYSA-N	392.543	4.636	0	1	GJAF	
COc1cccc(Nc2nc(-c3cc(C(=N)N)sc3SC)cs2)c1	28000221	FDRDCAYYXVHESU-UHFFFAOYSA-N	376.532	4.630	0	1	GJAF	
O=C(NC1CCCCC1)Oc1cccc(C(=O)c2nc3ccccc3s2)c1	28710798	DYRDEYOVBCGORX-UHFFFAOYSA-N	380.469	4.948	0	1	GJAF	
Cc1ccc([C@H]2CO[C@](Cn3ccnc3)(c3ccc(Br)cc3)O2)cc1	28766688	KMZAWJQKQDNJHC-UXHICEINSA-N	399.288	4.595	0	1	GJAF	
CC1(C)CN=C2N(C1)c1ccccc1[C@]2(O)CCCCOCc1ccccc1	34243233	WUHDUPSZZBMTOV-XMMPIXPASA-N	378.516	4.520	0	1	GJAF	
CSc1cccc(F)c1C(=O)NC(=O)NC1c2ccccc2-c2ccccc21	43076691	XLGQDXYCFYUQLL-UHFFFAOYSA-N	392.455	4.757	0	1	GJAF	
O=C(O)c1c(O)c(C2(c3ccc(F)cc3)CC2)nc2c(C(F)(F)F)cccc12	58569280	MINNPGUXARJKMX-UHFFFAOYSA-N	391.320	4.876	0	1	GJAF	
Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1C(C)(C)C1(C)C	59262003	CJJRTJUBMZIMQU-PKOBYXMFSA-N	383.580	4.679	0	1	GJAF	
O=C(O)[C@@]1(F)CCCN([C@H]2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1	64454114	UOSUQZZICNGJPM-GVXSCFBNSA-N	393.502	4.513	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(N2CCCCC2)nc1-c1ccc(F)cc1	82214912	MEZDKIWHHQDXJT-UZLBHIALSA-N	396.510	4.582	0	1	GJAF	
O=c1cc(-c2cccc(-c3ccc(Cl)cc3)c2)sc(N2CCOCC2)c1	101074015	LEVCMMCHVFIFHQ-UHFFFAOYSA-N	383.900	4.932	0	1	GJAF	
Clc1nccc(-c2nc3ccc(Br)cc3[nH]2)c1Br	586979461	NEAMMWONBQTVBV-UHFFFAOYSA-N	387.462	4.803	0	1	GJAF	
CC(C)(C)Oc1cc(-c2nc3ccc(Br)c(O)c3[nH]2)c(N)cc1F	587135828	FLWPTYNCUSNELF-UHFFFAOYSA-N	394.244	4.597	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@](c2ccccn2)(C2CC2)[C@@H]1c1ccc(F)cc1	587334496	FFYNKODBEAKPAD-GGAORHGYSA-N	375.399	4.591	0	1	GJAF	
C[C@@]1(c2coc(C3CC3)n2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340037	RPTFBPWPONRIIT-KNQAVFIVSA-N	379.387	4.671	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3cccnc32)[C@H]1c1ccc(F)cc1	587347174	OKDUVEIYMCVZPK-REWPJTCUSA-N	375.399	4.517	0	1	GJAF	
CCO[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C12CCC2	587350006	CZUZWLVYOLFULL-ZRCGQRJVSA-N	382.431	4.608	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCC23CCOCC3)[C@H]1c1ccc(F)cc1	587361448	YTNZWRYAKOFNSS-REWPJTCUSA-N	382.431	4.610	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(NC(=O)OC(C)(C)C)cc1)O2	587390598	ODLJETXAZFRIIA-JOCHJYFZSA-N	382.460	4.805	0	1	GJAF	
COc1cc2c3c(c1)O[C@](Cc1ccccn1)(c1ccc(Cl)cc1)[C@@H](C2)C3=O	587424130	XDMZCYJDKJLDMT-WMZHIEFXSA-N	391.854	4.629	0	1	GJAF	
O=C1C[C@H](c2cc(F)cc(Br)c2O)Oc2c1ccc1c2CCCC1	587508552	ZFMMIYLMQWACSR-QGZVFWFLSA-N	391.236	4.879	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc2[nH]nc(Cl)c2c1	587551984	LZIQIKHEHOSPIW-PXNSSMCTSA-N	392.798	4.625	0	1	GJAF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1Cc1ccc(F)c(F)c1	587623063	XYGMXRDKFAYWGR-UHFFFAOYSA-N	376.204	4.984	0	1	GJAF	
CCOC(=O)Cc1c(-c2ccc(Br)cc2)[nH]c2cccc(F)c12	587632081	DVRAOIWJGWBSQE-UHFFFAOYSA-N	376.225	4.842	0	1	GJAF	
Cc1c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C(C)(C)C	587762088	DGEVOKLWMRBEFV-NSPYISDASA-N	394.332	4.646	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(-c3cccs3)on2)N1	587856038	XNLOZBZVEHWRAT-VVVCHXIZSA-N	393.281	4.928	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@@]1(C)[C@@H](O)c1cccc(Cl)c1	962378564	YSJNHXZJLRSHLG-SFTDATJTSA-N	386.948	4.747	0	1	GJAF	
CCC[C@]1([C@@H](C)CC)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963177129	IAGJCOGZJRUDIP-MNRXQERYSA-N	377.834	4.999	0	1	GJAF	
O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2ccc(Nc3ccccc3)cc2)N1	963223482	AYHQTFKFLDUDCE-BJKOFHAPSA-N	395.462	4.667	0	1	GJAF	
Cc1ccc(NC(=S)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1	1772580292	VEHKZEGBEPJMSR-UHFFFAOYSA-N	396.947	4.716	0	1	GJAF	
O=C1CN(C(=O)c2ccccc2Cl)[C@@H](c2ccccc2)c2cc(F)ccc2N1	2724731	DFCLRVDNGIWTHR-NRFANRHFSA-N	394.833	4.663	0	1	GJAF	
O=C1NC(=O)N(Cc2ccc(Cl)cc2)CCCN1Cc1ccc(Cl)cc1	13652006	FXFQVZXAHURSQI-UHFFFAOYSA-N	392.286	4.531	0	1	GJAF	
CCCCN1C(=O)NC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)C1=O	13679299	RINFQEOJJBAXHG-UHFFFAOYSA-N	377.271	4.589	0	1	GJAF	
COc1ccc(CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1	29128112	PDAYHGJHVAXFEJ-UHFFFAOYSA-N	391.905	4.745	0	1	GJAF	
O=C(O)CCC/C=C\C[C@H]1[C@H]2CC[C@H](O2)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1	29469673	RDLAXLDILGQZHL-BUDPJJCRSA-N	384.516	4.531	0	1	GJAF	
CCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)N[C@H](CO)C(=O)O	40973499	BKRDQIYHSUYVRL-RKEMEAHLSA-N	391.552	4.694	0	1	GJAF	
COc1cc(Cl)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(Cl)c1	42964315	IHMNDIHWYVSTIY-MRVPVSSYSA-N	388.682	4.927	0	1	GJAF	
Cn1cc(CN2CCC(O[C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cn1	45226760	YESAIZNRAFANPF-HSZRJFAPSA-N	395.934	4.844	0	1	GJAF	
C[C@H]1C[C@H](C)CN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc(F)cc2)C1	82140434	FVIIJVRLYSFZNK-HOTGVXAUSA-N	396.510	4.755	0	1	GJAF	
CCCCNc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2ccccc2F)n1	82150745	DEZHUBLOJXKFAH-HNAYVOBHSA-N	384.499	4.803	0	1	GJAF	
COc1cc(Sc2c(-c3ncco3)[nH]c3ccccc23)cc(OC)c1OC	95596292	DORWMGRKJPKVAR-UHFFFAOYSA-N	382.441	5.000	0	1	GJAF	
CCOc1ccccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2	143028803	PEPRUJQEAHNEFE-UHFFFAOYSA-N	397.482	4.785	0	1	GJAF	
Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cc(F)cc2F)nc1	150274625	RLYFWFGERVZBGJ-UHFFFAOYSA-N	386.299	4.530	0	1	GJAF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)C[C@@H](OC(C)=O)C[C@H]32)C1	255282320	XXWONWKXQSOOPO-SVKNSAOLSA-N	376.537	4.893	0	1	GJAF	
Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(Cl)cc1	299845553	GFWQWDHTPPZUNH-UTKZUKDTSA-N	397.950	4.964	0	1	GJAF	
COc1ccc(NC(=O)c2csc(-c3c[nH]c4ccccc34)n2)cc1OC	473248741	QFYKWMBWAKJOIW-UHFFFAOYSA-N	379.441	4.561	0	1	GJAF	
CCc1oc2ccccc2c1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	586902723	FOSYITSSINKMHR-UHFFFAOYSA-N	385.427	4.598	0	1	GJAF	
Oc1cc(-c2ccc3c(c2)OCO3)cc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1	586916170	WNGOFXIRSBWBOB-UHFFFAOYSA-N	399.328	4.745	0	1	GJAF	
CC(=O)Nc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586987624	PGWGOXFJHWYBBV-UHFFFAOYSA-N	380.403	4.777	0	1	GJAF	
Fc1cc(F)c2[nH]c(/C=C\c3cc4c(cc3Br)OCO4)nc2c1	586998213	HGHROYXDXKBVFY-UPHRSURJSA-N	379.160	4.503	0	1	GJAF	
Cc1nc(Br)sc1-c1nc2ccc(Br)c(C)c2[nH]1	587010571	CQWDAVFTKOFZTN-UHFFFAOYSA-N	387.100	4.828	0	1	GJAF	
FC(F)(F)c1ncc2nc(-c3csc(-c4ccc(Cl)cc4)n3)nc-2[nH]1	587015653	GKRBKJQXYHPJKC-UHFFFAOYSA-N	381.770	4.767	0	1	GJAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Cl)cc(C)c2[nH]1	587114088	VEEDKLZIALWDRN-SFHVURJKSA-N	395.812	4.943	0	1	GJAF	
COc1cc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2cc1C	587115867	CNXWGJUJQUGZOG-UHFFFAOYSA-N	386.171	4.723	0	1	GJAF	
CCOc1cc(/C=C\c2nc3cc(OC)c(OC)cc3[nH]2)ccc1OC(F)F	587129766	FYYHKSQGQULLRR-VURMDHGXSA-N	390.386	4.751	0	1	GJAF	
Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)c1	587195848	LBEFUAUVPLARBS-GOSISDBHSA-N	395.463	4.633	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C\N(C)C)(c1cccc(C(F)(F)F)c1)O2	587382054	MZOHOYWHNNSOJZ-AQWUKCDYSA-N	390.405	4.532	0	1	GJAF	
CC[C@@H](C)c1ccc(NC(=O)C[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1	587389152	IUSGNKNOXFPCAR-CMJOXMDJSA-N	380.488	4.843	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1cccc(Br)c1)(C(C)C)[C@@H](C2)C3=O	587421028	ZJOLIXYFUFNQIT-JXFKEZNVSA-N	387.273	4.757	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(C(=O)C(F)(F)F)cc1)CC2=O	587460438	IOHSWIJUUIPPBA-QGZVFWFLSA-N	378.346	4.796	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCN(Cc3ccccc3)CC1)CC2=O	587473872	CNCTWDYJWITFIV-DEOSSOPVSA-N	379.500	4.735	0	1	GJAF	
C[C@]1(c2cc(F)ccc2-n2ccnc2)CC(=O)c2ccc3c(c2O1)CCCC3	587500255	ALMYVKUWPATPEA-HSZRJFAPSA-N	376.431	4.771	0	1	GJAF	
CC(C)(C)OC(=O)N1CCCC[C@H]1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587517909	XALTYSLQGNGDNR-AZUAARDMSA-N	385.504	4.689	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1C[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587518674	NAEPLSOXRQYBJZ-XVTZWQNCSA-N	397.515	4.689	0	1	GJAF	
COc1cccc(Cl)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587540448	ACVNVMMHXRDSJF-NQIIRXRSSA-N	382.799	4.757	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(Br)c2)N1	587684953	WXHHRYUPANARGT-ABKXIKBNSA-N	399.101	4.974	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncc(Cl)cc2Cl)N1	587701376	XFHYJSOHNJYUNK-JKYUHCHBSA-N	390.083	4.914	0	1	GJAF	
Cc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(F)c1F	587715450	CQOWNUVTEGCYMI-YPMLDQLKSA-N	384.239	4.973	0	1	GJAF	
CCCCCn1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1	587764003	NWHRXCHWRMLQLD-XIKOKIGWSA-N	380.305	4.599	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cnc3ccoc3c2)N1	587778139	HWMWOHWUZXQMJW-MGNBDDOMSA-N	375.241	4.527	0	1	GJAF	
Cc1ccc(C)c2c1OCC[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587836193	SPVSEGRKZQJCKT-RBZFPXEDSA-N	390.296	4.765	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCCC3)s2)N1	587848297	NIGGJVDDHHHLLX-ZMZPIMSZSA-N	395.341	4.874	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=S)NC1CCCC1	587860785	COESIUZWKWEROX-UHFFFAOYSA-N	384.332	4.921	0	1	GJAF	
CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cc(Cl)c(F)c(F)c4[nH]1)(C3)C2	587951457	VPXDQSYXNJKNAA-PPFQZGAJSA-N	380.822	4.648	0	1	GJAF	
O=C(c1ccccc1)N1N=C(c2cc3ccccc3oc2=O)C[C@H]1c1ccccc1	653743787	TXLIFPDJINMPKO-QFIPXVFZSA-N	394.430	4.785	0	1	GJAF	
COc1ccc2c(c1)[C@H](C(=O)c1ccc(C(F)(F)F)cc1)N(C(C)C)CC2	962091023	KLIKSEHAPYVNKU-LJQANCHMSA-N	377.406	4.905	0	1	GJAF	
COc1cc2c(cc1OC)[C@@]1(c3ccccc3C(F)(F)C1(C)C)N(C)[C@H](C)C2	962620316	GAHNDKKSAXYEGA-JLCFBVMHSA-N	387.470	4.955	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)c(SC)cc2OC)N1	962944211	HGAPIMVEKOWXRM-WHEQGISXSA-N	382.529	4.921	0	1	GJAF	
Cn1nccc1-c1ccc(CNC(=O)c2ccc3c(c2)[nH]c2ccccc23)cc1	1772618224	QMDSUFGADKHLFA-UHFFFAOYSA-N	380.451	4.652	0	1	GJAF	
COc1cc(N=c2[nH]cnc3cc(-c4ccccc4)sc23)cc(OC)c1OC	1857593998	ZFLPXKSPNADKJF-UHFFFAOYSA-N	393.468	4.550	0	1	GJAF	
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@@H](O)CO	2356679710	DFRRSBYSSXKROX-QFIPXVFZSA-N	376.537	4.805	0	1	GJAF	
COc1ccccc1N1CCN(Cc2ccn(-c3c(C)cc(C)cc3C)c2)CC1	28120289	AFTGTNZJZNTEAY-UHFFFAOYSA-N	389.543	4.733	0	1	GJAF	
O=C1Nc2cccc(Cl)c2/C1=C\c1c(-c2ccccc2)nc2n1CCS2	31905370	OJNMTRMWQYMLCT-ACCUITESSA-N	379.872	4.802	0	1	GJAF	
O=C(O)CCCc1ccc(OCCN(c2ccc(F)cc2)c2ccccn2)cc1	40391843	MQLAALXJKDICAA-UHFFFAOYSA-N	394.446	4.845	0	1	GJAF	
O=C(NCCNc1ccnc2cc(Cl)ccc12)C12CC3CC(CC(C3)C1)C2	40875334	XOTCEQYSVCCHTI-UHFFFAOYSA-N	383.923	4.633	0	1	GJAF	
Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CC[C@H]2C=CCC2)c1	43120752	BLQOOCOCVLOCPB-KRWDZBQOSA-N	384.545	4.784	0	1	GJAF	
CC(C)[C@H]1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1	45259675	PSLQVFULRNRPCN-IBGZPJMESA-N	387.892	4.636	0	1	GJAF	
O=C(Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1c(F)cccc1F	63539764	BBZSEXSOPOXLIQ-UHFFFAOYSA-N	384.773	4.809	0	1	GJAF	
C[C@@H](Nc1ncnc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc12)c1ccccc1	73197106	FAAZDSIZLKQOTO-CQSZACIVSA-N	381.439	4.843	0	1	GJAF	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2cccc(C)c2)C1	82145766	AQPQICRFHQSKAP-RTBURBONSA-N	392.547	4.703	0	1	GJAF	
Cc1ccccc1-c1csc(N[C@@H](CC(C)C)C(=O)NCC(F)(F)F)n1	82195330	BSYMLNLCUSJXHK-AWEZNQCLSA-N	385.455	4.624	0	1	GJAF	
N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1Cl)C(=O)O	84617430	MQOWFKUBDWSAKN-FQEVSTJZSA-N	397.927	4.777	0	1	GJAF	
COc1ccc2sc(NC(=O)c3ccc(COc4ccccc4)o3)nc2c1	95755543	KBPPIPURXMJINO-UHFFFAOYSA-N	380.425	4.729	0	1	GJAF	
CCN[C@H]1C[C@H]2C[C@@](c3cccc(O)c3)(C1)[C@H](C)CN2CCCc1ccccc1	103292756	LOCNSAIGRJWPTR-QUFVRLGFSA-N	392.587	4.745	0	1	GJAF	
CC(=O)Nc1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2c1	113654593	LRTGOWXJKJYYGQ-UHFFFAOYSA-N	396.494	4.965	0	1	GJAF	
CN(C)C(=O)c1ccccc1-c1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2	144740379	AFSOXOVBEURNNA-QFIPXVFZSA-N	397.396	4.834	0	1	GJAF	
Cc1ccc2ccccc2c1-c1nc2cc(I)cnc2[nH]1	586884623	VKUHTJXQZOZFQD-UHFFFAOYSA-N	385.208	4.691	0	1	GJAF	
CCOc1n[nH]c(-c2nc3cc(OC(C)C)c(Br)cc3[nH]2)c1Cl	587065605	VEOKERUFYPXYCV-UHFFFAOYSA-N	399.676	4.555	0	1	GJAF	
FC(F)(F)[C@H]1C[C@@H]1c1nc2c(Br)ccc(Br)c2[nH]1	587092375	FJRGPAVNXGYNMC-WHFBIAKZSA-N	383.993	4.754	0	1	GJAF	
Nc1c(-c2nc3ccc(I)cc3[nH]2)ccc2ccccc12	587253635	MRNDRMVWZXAYRR-UHFFFAOYSA-N	385.208	4.570	0	1	GJAF	
COc1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1F	587332040	KWLLMSAXXDKGHA-REWPJTCUSA-N	396.389	4.953	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCC[C@@H]2[C@@H]2CCOC2)[C@H]1c1ccc(F)cc1	587361047	XHMGQURNPISPGI-WZFNVOLPSA-N	396.458	4.856	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)ncc1Cl)CC2=O	587460178	RXOJXSVYUCMIRW-OAHLLOKOSA-N	396.668	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cnn(-c3ccc(C)c(C)c3)c1)CC2=O	587475053	KRBJKFQNNTZDEA-QFIPXVFZSA-N	376.456	4.854	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(-c3nccs3)c1C)CC2=O	587497392	VXHWMICEWROJES-IBGZPJMESA-N	382.485	4.915	0	1	GJAF	
Cc1cc(Cl)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O	587550803	YSMFYUUADRVZRE-UTKZUKDTSA-N	382.799	4.763	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1ccccn1	587588483	QSLNVDXYFSQEPJ-RDGATRHJSA-N	395.414	4.693	0	1	GJAF	
COCCC1([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CCCCC1	587597778	RULOANQSRPUUQY-SIKLNZKXSA-N	382.456	4.709	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1csc(-c2ccco2)n1	587609810	DPTYUDYYQXYHIX-FXAWDEMLSA-N	391.404	4.812	0	1	GJAF	
Cc1nc(C2CC2)sc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587612194	KWBSMMRUYURBEV-VGOFRKELSA-N	393.464	4.912	0	1	GJAF	
COc1c(F)cccc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587721198	PDTUHEQMOPLWAB-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](/C=C/N(C)c2ccccc2)N1	587753941	IIUCWBTZOGGTIX-QUEUSCEUSA-N	375.285	4.814	0	1	GJAF	
Cc1cc(/C=C/[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C)n1	587767318	AJRHDUGMHRIWBQ-UHONWTQSSA-N	375.285	4.889	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cccnc2)(C2CCC2)N1	587772691	GBUFGXDSGGFUIA-CWTRNNRKSA-N	375.285	4.561	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cccnc2)N1	587774968	OWSNLBNYCAUWJZ-SZNDQCEHSA-N	397.291	4.809	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cc(Cl)ncc4[nH]3)c(O)c2)cc1OC	587926675	KVFBRNKCSHVVST-UHFFFAOYSA-N	381.819	4.668	0	1	GJAF	
O=C(Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12)c1cccs1	653766381	VCQDZBBQNJKXHR-UHFFFAOYSA-N	397.463	4.796	0	1	GJAF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@H]2c1c(Cl)nc2ccccn12	962694730	DZKJFGSVPMFGRS-ACJLOTCBSA-N	387.911	4.580	0	1	GJAF	
c1csc([C@@]2(c3cccc4ccccc34)NCCc3nc4ccccn4c32)c1	962981938	IBWLTBJRUIINFI-XMMPIXPASA-N	381.504	4.987	0	1	GJAF	
C[C@H](CCc1ccccc1)[C@@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962983005	YDUKHYAPSDLKKT-DQNAHFDYSA-N	379.834	4.527	0	1	GJAF	
Cc1cc(F)cc([C@@]2(c3cccc(Cl)c3)NCCc3c(C(=O)O)cccc32)c1	963121168	JPWSWNMBKFKSQU-HSZRJFAPSA-N	395.861	4.923	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCCn3cccc31)N(Cc1ccc(F)cc1)CC2	963301762	MAAXYUVQXHQYPU-DEOSSOPVSA-N	376.475	4.732	0	1	GJAF	
COc1ccc(-c2coc3cc(OCCNC4CCCCC4)ccc3c2=O)cc1	1857551185	APLCUZRFHQDBEX-UHFFFAOYSA-N	393.483	4.770	0	1	GJAF	
NC(=O)c1cc(-c2ccc(F)cc2)c2sc(COc3ccc(F)cc3)cc2n1	1857566477	ABCQFRDVTDOGPC-UHFFFAOYSA-N	396.418	4.919	0	1	GJAF	
CC[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OCCC(C)C)cc12	4215972	CAFOIGUDKPQBIO-ADCHYERDSA-N	382.548	4.814	0	1	GJAF	in-man
Cc1ccc(C(=O)N(Cc2ccco2)Cc2cc3cccc(C)c3[nH]c2=O)cc1	4540619	BCRNZIXIWOUXPI-UHFFFAOYSA-N	386.451	4.581	0	1	GJAF	
O=C(O)C[C@H](Sc1ccc(NC(=O)Cc2ccccc2)cc1)c1cccnc1	13589321	ZQGGJIWJOYVSRC-FQEVSTJZSA-N	392.480	4.571	0	1	GJAF	
CCN(CC)C(=O)/C=C(\C)c1ccc(O[C@@H](C)c2ccccc2)c(CC(=O)O)c1	13782718	YSTJLGVOFZOMFL-UMADGWCESA-N	395.499	4.725	0	1	GJAF	
COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4[C@H](C)[C@@H]4[C@H](C2)N(C)CC[C@]341	29406253	CQDVKAKVXRIKJR-MSUYURSISA-N	386.495	4.542	0	1	GJAF	
C[C@H]1CN2CCN(Cc3ccccc3Cl)C[C@H]2C[C@@]1(C)c1cccc(O)c1	35075216	NZLFDRJFUHYJKI-XTQVGHSUSA-N	384.951	4.530	0	1	GJAF	
Cc1cc(NCCCOc2ccc(Cl)cc2)nc(NCc2ccccc2)n1	45167243	KIPKEBJRAKUQFU-UHFFFAOYSA-N	382.895	4.932	0	1	GJAF	
NCc1ccc(-c2ccccc2CNC2CCN(Cc3ccccc3)CC2)cc1	45230506	BQXWEIFGWRZEEQ-UHFFFAOYSA-N	385.555	4.567	0	1	GJAF	
Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccccc1C1CC1)O3	49088887	AKRRHIIOVRVEBJ-NRFANRHFSA-N	389.499	4.527	0	1	GJAF	
CCOC(=O)c1c(C)oc2nc(Nc3ccccc3)nc(N3CCC(C)CC3)c12	64447615	NIXDSEMQOAYVNQ-UHFFFAOYSA-N	394.475	4.688	0	1	GJAF	
Brc1ccc(-c2nnc(-c3ccc(Br)o3)s2)o1	68591663	ARKUYRHUAUTXAN-UHFFFAOYSA-N	376.029	4.583	0	1	GJAF	biogenic
COc1c(C)c(CCCCCCCCCCSC(C)=O)oc(=O)c1OC	71318273	OSDVFVPBWCZVHJ-UHFFFAOYSA-N	384.538	4.908	0	1	GJAF	biogenic,in-vitro
O=C1NC(=O)/C(=C/c2ccc(OCc3csc(-c4ccccc4)n3)cc2)S1	84727485	NHGKYFOEQKNXOM-YVLHZVERSA-N	394.477	4.713	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@@H](c2ccccc2)[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1	169724270	LVSQCFHJTJHJOZ-ZWKOTPCHSA-N	398.388	4.921	0	1	GJAF	
Cc1nnc([C@@H](CC(=O)O)c2cccc(-c3cccc(Cl)c3Cl)c2)o1	221112379	VXUSYXRTCKVMJY-AWEZNQCLSA-N	377.227	4.958	0	1	GJAF	
Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)s2)cc1	253691441	RSMDTYFYMJISKA-NBEIKUQISA-N	389.517	4.604	0	1	GJAF	
Cc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)c3ccccc3C)n2)cc1C	261184788	XBUPNHDUGXQSEX-QFIPXVFZSA-N	388.467	4.620	0	1	GJAF	
COc1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c(OC)nc1OC	587108269	YIJCAXSUFRKKCF-UHFFFAOYSA-N	398.418	4.534	0	1	GJAF	
O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2ccc(Br)cc2[nH]1	587108646	NSWDATVFINDCAO-UHFFFAOYSA-N	385.139	4.709	0	1	GJAF	
O=C1Cc2nc3cccc4c3c(c2[C@H](c2ccc(Br)cc2)C1)CC4	587208063	KWQXRDYNEMROGB-KRWDZBQOSA-N	378.269	4.743	0	1	GJAF	
CCN(CC)CCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341356	XAYUMQHKVCOGQQ-GMAHTHKFSA-N	385.479	4.771	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3c(c1)CCN3Cc1ccccc1)O2	587398827	IIZKKYIIGUXDDX-XMMPIXPASA-N	384.479	4.846	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cc4cccc(Br)c4o1)[C@@H](C2)C3=O	587417764	PYAUYLMEXDYMKL-RBZFPXEDSA-N	399.240	4.867	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C(=O)O)(c1ccc(C(C)(C)C)cc1)CC2=O	587488928	KZUSGJDEHBGLAH-QHCPKHFHSA-N	382.456	4.588	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC=CC=C2Br)N1	587678424	CCRTTXULPCGVDS-HWPZZCPQSA-N	399.101	4.723	0	1	GJAF	
COc1c(F)cccc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587723685	YRCPPNLPEHTJTO-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
COc1c(C)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C	587807330	MZUNXXPQBLVEON-KZULUSFZSA-N	378.285	4.837	0	1	GJAF	
COc1ccc2oc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2c1	587831843	ITMSFHQESXCBFL-OVWNDWIMSA-N	390.252	4.967	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CCc1ccco1	587865104	VAGMUPAHSQDKNW-UHFFFAOYSA-N	378.350	4.834	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4cccc(C(=O)O)c4[nH]3)c2C)c(OC)c1	587930309	SXZFGPVJGOSIHF-UHFFFAOYSA-N	388.423	4.921	0	1	GJAF	
COc1cccc2c1OCC([C@@H]1c3ccsc3CCN1Cc1cccn1C)=C2	962401129	VNBHLYIOLANNLS-JOCHJYFZSA-N	392.524	4.671	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)c(O)c1Cl)N(C)[C@@H](C)C2	962642052	YECCEPOOKYZPNX-XTZNXHDOSA-N	382.287	4.682	0	1	GJAF	
CC(C)N1C(=O)S/C(=C\c2cccc(Oc3nc4ccccc4[nH]3)c2)C1=O	1857563277	CECWVWLOQSGUKU-BOPFTXTBSA-N	379.441	4.800	0	1	GJAF	
O=C1C[C@H](O)C[C@H](C[C@@H]2c3ccc(F)cc3-c3cc(Cl)cc(Cl)c32)O1	27981293	YUWQCFRCQVGNKQ-XHBSWPGZSA-N	381.230	4.701	0	1	GJAF	in-vitro
C[C@H]1CC=C2[C@H](CC[C@H](O)C2(C)C)[C@@]1(C)COc1ccc2ccc(=O)oc2c1	29134753	LTXNTWWWHIQHCN-ORFALQEDSA-N	382.500	4.941	0	1	GJAF	
COc1cc(C(=O)c2cc(-c3ccc(C)cc3)sc2N)cc(OC)c1OC	35793144	QXHXWGSZULMOLZ-UHFFFAOYSA-N	383.469	4.563	0	1	GJAF	
COC(=O)c1ccc2[nH]c([C@](C)(O)CSc3ccc(Cl)cc3)cc2c1	40818720	FYYXHMZHOUJQQK-LJQANCHMSA-N	375.877	4.608	0	1	GJAF	
Cc1cc(C)cc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cncs3)c2)c1	40872349	ZLFBFXIWLVCQQD-UHFFFAOYSA-N	385.876	4.918	0	1	GJAF	
Cc1ccc(CN2CCCC[C@@H](NC(=O)c3cc4ccccc4s3)C2)cc1	45191736	YRUAOVIMBLMSBU-HXUWFJFHSA-N	378.541	4.994	0	1	GJAF	
O=C(Nc1cccc(F)c1)NC1CCN(c2ccnc3cc(Cl)ccc23)CC1	45202639	ULZIIZVSSOINAB-UHFFFAOYSA-N	398.869	4.818	0	1	GJAF	
CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1	95577961	TYQNFWIJWOXJPV-OAQYLSRUSA-N	398.934	4.501	0	1	GJAF	
CNC(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cc2)cc1	96270405	SUVUUEPZOQGVFO-MSOLQXFVSA-N	397.931	4.741	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	103528800	XNTYYYINMGRBQW-QAJULATGSA-N	388.548	4.894	0	1	GJAF	
O=c1oc2ccccc2cc1-c1cn2nc(Cc3ccc(Cl)cc3)sc2n1	299832188	SKLITWCWYKTHGH-UHFFFAOYSA-N	393.855	4.808	0	1	GJAF	
C[C@H](NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccccc1)c1ccc(F)cc1	299874827	BZJQYSNNXDYCLC-JFJYTDJESA-N	388.442	4.795	0	1	GJAF	
Cc1cc(NCc2c(C)cccc2C)c2cc(Br)cc(C(N)=O)c2n1	473095964	XZATUGDSXXVDFN-UHFFFAOYSA-N	398.304	4.634	0	1	GJAF	
Oc1c(Br)ccc2[nH]c(-c3ccc(-c4nccs4)s3)nc12	587023959	TWKROMFDDVIEDR-UHFFFAOYSA-N	378.276	4.883	0	1	GJAF	
Cn1ncc(Br)c1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587101392	GKGCPVTUWDEITL-UHFFFAOYSA-N	390.240	4.609	0	1	GJAF	
Fc1ccc(Oc2ccc(-c3nc4cccnc4[nH]3)cn2)c(Br)c1	587160735	CJXVUDXKPASSIS-UHFFFAOYSA-N	385.196	4.714	0	1	GJAF	
COc1ccccc1Nc1ccccc1-c1nc2cc(F)cc(C(=O)O)c2[nH]1	587241605	YRRZVSKUBILGQN-UHFFFAOYSA-N	377.375	4.819	0	1	GJAF	
CC(C)(CC(=O)O)C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350038	HFTLBJIHLFLFPD-DENIHFKCSA-N	386.419	4.540	0	1	GJAF	
COC(=O)[C@@H]1CCc2c(nc3c(oc4ccccc43)c2-c2cccc(OC)c2)C1	587362268	IGZSORSVMOUYPJ-OAHLLOKOSA-N	387.435	4.935	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cc(C)ccc2Sc2ccc(N)cc21	587413220	FOOQSPSXMQZDSH-QHCPKHFHSA-N	388.492	4.841	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC(F)F)c(OC)c1)CC2=O	587464994	DRISIRZYXZTWTN-GOSISDBHSA-N	392.398	4.704	0	1	GJAF	
O=C1C[C@H](c2nc(-c3ccc(Cl)cc3)no2)Oc2c1ccc1c2CCCC1	587497540	BLHNKBCFNQBVBF-GOSISDBHSA-N	380.831	4.975	0	1	GJAF	
Cc1cc([C@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)s1	587532614	QZTISYSGYOZNAZ-QFIPXVFZSA-N	384.497	4.969	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)ccnc1Cl	587553899	WMIVKOYEJJRZAO-YJBOKZPZSA-N	388.206	4.797	0	1	GJAF	
COc1ccc([C@H](C)[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587599371	FPZZRFJRZVMIOZ-WRPOGVCQSA-N	376.408	4.535	0	1	GJAF	
CSC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608501	REWLZLBXZAJFHP-UGKGYDQZSA-N	378.449	4.612	0	1	GJAF	
CC[C@@]1(c2ccc(O)c(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587726391	XAVOIMBBFOJYAK-YPMLDQLKSA-N	382.248	4.621	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc3ccc(F)cc3s2)N1	587733760	OKUWMAGQTOLLFC-VPTHRUTESA-N	395.272	4.961	0	1	GJAF	
CCC[C@@H](CC1(c2nc3cncnc3[nH]2)CCCC1)C(=O)OCc1ccccc1	587782160	QNUJUVDYOWBGDE-SFHVURJKSA-N	392.503	4.715	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCCC3)s2)N1	587850511	ZENMGGNCDRCWDS-ZMZPIMSZSA-N	395.341	4.874	0	1	GJAF	
COc1ccc(/C=C\Cc2nc3cc(Br)c(F)cc3[nH]2)c(OC)c1	587929353	NXHBKMNBGOQUSP-ARJAWSKDSA-N	391.240	4.738	0	1	GJAF	
O=C(O)c1cc(NC(=O)C2CCCC2)cc(-c2ccc(C3CCNCC3)cc2)c1	1857547484	NEHWQJAHDQJRBS-UHFFFAOYSA-N	392.499	4.648	0	1	GJAF	
O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1cccs1	1890591	NDFGFTMXIPIQNG-SOFGYWHQSA-N	382.224	4.860	0	1	GJAF	
OC(c1ccc(F)cc1)(c1ccc(F)cc1)c1cccnc1N1CCCCC1	5944074	ZQTWMFMEBOKYQZ-UHFFFAOYSA-N	380.438	4.634	0	1	GJAF	
Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc(C(=O)O)cc1	13489476	LOUVGURYICXHKR-UHFFFAOYSA-N	377.318	4.946	0	1	GJAF	
Cc1ccc(S(=O)(=O)[C@H](CCCCCc2ccc(Cl)cc2)C(=O)O)cc1	13604762	VPVQBIHMHRMSID-LJQANCHMSA-N	394.920	4.678	0	1	GJAF	
C/C(=C\COc1ccc2ccc(=O)oc2c1)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1	29550854	WSFZGLMDAQAQFG-YUHPCEAHSA-N	396.483	4.981	0	1	GJAF	
CCC(=O)OC1(c2ccccc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1	29556648	HNNSFIPBXBSBPB-UHFFFAOYSA-N	397.490	4.733	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	31852629	DXOCDBGWDZAYRQ-AIPGLQLGSA-N	390.564	4.686	0	1	GJAF	
C[C@@H](Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1	34614244	UEBUEWAMMXNGMS-LLVKDONJSA-N	399.296	4.756	0	1	GJAF	
COc1ccc(Cl)c2c1CC[C@@H](CN1CCC(c3ccccc3)CC1)C2=O	39212498	JGNFBFGQUOVTFK-SFHVURJKSA-N	383.919	4.973	0	1	GJAF	
CN(C)CCNCc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1	45190287	RFVGXJJYKYETNO-UHFFFAOYSA-N	376.529	4.610	0	1	GJAF	
N[C@H]1CCN(Cc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)C1	45334693	QTLVOXXTKQYZSN-NRFANRHFSA-N	386.474	4.569	0	1	GJAF	
CCC(NC(=O)Nc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F	59942264	ZJCFBUZQWYBVIA-UHFFFAOYSA-N	393.125	4.844	0	1	GJAF	biogenic
CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccn2)C2=C(O)CCCC2=N1	104007000	WQJOFAAKBFLHNF-OAQYLSRUSA-N	377.419	4.668	0	1	GJAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ccccc2C(F)(F)F)n1	142093127	FNTKPJAKUYJSBC-IUODEOHRSA-N	394.397	4.650	0	1	GJAF	
O=C(N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21)c1ccc(Cl)cc1Cl	261114867	IPDDIRKMHXLCKE-QKYXUNIQSA-N	389.326	4.634	0	1	GJAF	
COc1ccc(-c2c[nH]c3ncc(-c4cccc(NC(C)=O)c4)cc23)cc1OC	299828571	NXCMMCKLONCPCK-UHFFFAOYSA-N	387.439	4.873	0	1	GJAF	
Ic1cccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12	586884463	QGBJBAAQQZWVQX-GUUCOKDPSA-N	378.257	4.635	0	1	GJAF	
Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4c(F)cccc4[nH]3)cc2)c1C	586946971	GWORAKGJZJTJIQ-UHFFFAOYSA-N	395.459	4.787	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(F)c(F)cc3[nH]2)cc1	586948149	FHCCSXJHSLVSGD-UHFFFAOYSA-N	399.422	4.617	0	1	GJAF	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2cc(C(F)(F)F)ccc2[nH]1	587146972	BFXVHBKBJJINLW-UHFFFAOYSA-N	378.304	4.927	0	1	GJAF	
Cc1cc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2cc1F	587153937	FRUUXCHVXPPLAW-UHFFFAOYSA-N	393.393	4.834	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(Br)c(Cl)nc1C)O2	587375481	CULHHENBCNTUPU-QGZVFWFLSA-N	395.684	4.577	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc(Br)ccc1F)(C1CC1)O2	587382880	VEQXKINDGJNSDS-LJQANCHMSA-N	390.252	4.750	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(F)ccc1NC(=O)OC(C)(C)C)O2	587386282	VELDUNGZXDWZGV-GOSISDBHSA-N	386.423	4.770	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c3ccnc-3[nH]cc1C(F)(F)F)CC2=O	587463425	ACWKFEQQXQLPBB-MRXNPFEDSA-N	390.361	4.898	0	1	GJAF	
C/C=C/C[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C[C@H]1CC(=O)OC	587525480	PCYCDQCEONCRIA-HPCZQVKWSA-N	382.500	4.825	0	1	GJAF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1ccccc1C(=O)c1cccc(O)c12	587529800	DSABNUFQMIBODI-AREMUKBSSA-N	396.442	4.724	0	1	GJAF	
C[C@@]1(c2ccc(OCCF)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587558908	YDTOEAKROIFPCM-REWPJTCUSA-N	394.398	4.618	0	1	GJAF	
Cc1ccc2ncccc2c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587588888	UZQWOKWAWOCQQZ-URXFXBBRSA-N	383.403	4.952	0	1	GJAF	
C[C@]1(CCCCCCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602254	HFKUJEFHDMJSNZ-DENIHFKCSA-N	384.428	4.538	0	1	GJAF	
CC[C@H](C)c1ccc2[nH]c(C(=O)OC)c(C(=O)c3ccc(OC)cc3F)c2c1	587642441	NPHVQNWUOPAYGQ-LBPRGKRZSA-N	383.419	4.847	0	1	GJAF	
COc1ccc(CC[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F	587724728	LSNHMTCHXSRMOA-BBATYDOGSA-N	396.275	4.944	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCCc3cc(N)ccc32)N1	587743404	DPCLGVUMSUWREH-ODXCJYRJSA-N	389.312	4.675	0	1	GJAF	
CC(C)n1nc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C1CC1	587766856	XOKPNQNWIJDTQL-NSPYISDASA-N	392.316	4.867	0	1	GJAF	
Cc1ccc(/C=C/[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587767843	JWXCMVOVOXOGHB-MPQNSZSLSA-N	375.285	4.889	0	1	GJAF	
COc1cc(C)c(/C=C/[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1	587775328	ZEWBEAWXURFMPV-SZNKJTEWSA-N	391.284	4.589	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](C)Oc1ccc(C)c(C)c1	587870384	GRUZVHPDLADPKJ-INIZCTEOSA-N	382.435	4.812	0	1	GJAF	
CC(C)Oc1ccc(OC(C)C)n1-c1cc2cnccc2c(Br)n1	587939099	AJHCLQJEDJVZPF-UHFFFAOYSA-N	390.281	4.757	0	1	GJAF	
COC1CCC2(CC1)c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3	961772183	ARKFFIRZGZEMLP-UHFFFAOYSA-N	386.536	4.622	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@@](CCc1ccccc1)(C1CCCC1)NCC2	962923677	JDXGQEHVEDBCHF-RUZDIDTESA-N	376.544	4.552	0	1	GJAF	
COc1ccccc1CCN1CCC(CCc2cccc(OCCF)c2)CC1	1857537630	UIQIVXSXFCHFKX-UHFFFAOYSA-N	385.523	4.931	0	1	GJAF	
CC(=O)Cc1c(C)cc2c(c1C=C(C)C=C(C)C=CC(=O)O)[C@@H](C)C(=O)[C@H](C)C2	2356422565	DBLDTPIVBWACBP-IEBWSBKVSA-N	394.511	4.982	0	1	GJAF	
CCN(CC)C(=O)c1cccc(-c2csc([C@@H](O)c3ccc(F)cc3)n2)c1	61926841	DKVLVEVVCOGMDI-IBGZPJMESA-N	384.476	4.513	0	3	GJAF	
COc1ccccc1-c1cc2c(Nc3ccc4c(c3)OCCO4)nccc2n1C	82083922	IZFMDEYPNFITJL-UHFFFAOYSA-N	387.439	4.764	0	3	GJAF	
CN(C)C(=O)c1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)cc1	4266342	CIDXOLJXMDVKEY-UHFFFAOYSA-N	388.496	4.672	0	1	GJAF	
C[C@H]1O[C@H](Cc2ccc3ccccc3n2)[C@@H]2[C@H]1[C@H](C(=O)O)C[C@@H]1CCCC[C@H]12	34802865	XDUUDXGBZZFTEE-HJIKNHQVSA-N	379.500	4.708	0	1	GJAF	
COc1ccc([C@H]2CC(=O)N(c3cccc(N(C)C)c3)C2)cc1OC1CCCC1	34820564	JFRBYGXOHCJOKX-SFHVURJKSA-N	394.515	4.603	0	1	GJAF	
FC(F)(F)c1ccc(OC2[C@@H](n3ccnc3)CCC[C@@H]2n2ccnc2)cc1	40865887	DNBQVPSYYPANAF-IRXDYDNUSA-N	376.382	4.512	0	1	GJAF	
O=c1[nH]c(=O)n(CCCC[C@H]2CC=C(c3ccccc3)CC2)c2cccc(F)c12	59114850	LCEAAICEVKTOMA-KRWDZBQOSA-N	392.474	4.883	0	1	GJAF	
O=[S@](CCNCCCc1ccccc1)C(c1ccccc1)c1ccccc1	66097894	QCMUGORVKCWDCX-MHZLTWQESA-N	377.553	4.747	0	1	GJAF	
O=C(NC1CC1)c1ccc(Cl)c(-c2ccc3c(c2)NC(=O)C32CCCC2)c1	72111262	AUMXNKAEODLWMP-UHFFFAOYSA-N	380.875	4.663	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2ccc(F)cc2)n1	82139403	DCVJMGNBHSBVOP-DOXZYTNZSA-N	384.499	4.802	0	1	GJAF	
O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)C[C@@H]2c2ccccc2)=N1	95577837	AKJVOVLHKQMZDX-MRXNPFEDSA-N	390.295	4.774	0	1	GJAF	
O[C@H](CN1[C@@H]2CC[C@@H]1CC(c1ccccc1)C2)c1ccccc1Br	142077024	VNTZPQSLIJCQKU-DBXWQHBBSA-N	386.333	4.893	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(CC(=O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3	261516806	CNSBFFAXUYPWRQ-YLDMDQPTSA-N	388.548	4.750	0	1	GJAF	
CS(=O)(=O)c1ccc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1	587049543	MPODEYUMXRSWPC-MNOVXSKESA-N	381.284	4.544	0	1	GJAF	
Clc1cccc(/C=C/c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1Cl	587053274	BCEHLBCJEXPYMJ-FNORWQNLSA-N	388.298	4.872	0	1	GJAF	
CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cccnc4[nH]3)c(Cl)cc12	587078506	SURWOOOZJUCCKQ-LLVKDONJSA-N	383.835	4.810	0	1	GJAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(C)cc(C)c2[nH]1	587111353	ATLHSLSZWADUKT-IBGZPJMESA-N	375.394	4.598	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc3c(c1)OC(F)(F)O3)CC2=O	587464870	BYZQPWQOGZRJLX-IBGZPJMESA-N	376.355	4.547	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2Oc2cc(N)ccc21	587473392	TWBYVUOVCVGKMA-XMMPIXPASA-N	387.435	4.942	0	1	GJAF	
O=Cc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1Br	587504144	PIGHXBPASDKGJG-GOSISDBHSA-N	385.257	4.847	0	1	GJAF	
CCOc1c(OC)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587526540	UJUQAFRKEFFHPA-IBGZPJMESA-N	382.456	4.688	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCC[C@H](C(F)(F)F)C2	587558333	WLVJOSNYZOMVMA-UVIMBBFXSA-N	378.346	4.845	0	1	GJAF	
COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1SC	587610820	DYPRAIBDMUYOCN-KNQAVFIVSA-N	394.448	4.826	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccnc2C(F)(F)F)N1	587715361	BRNGCYGFZLDQME-XLKFXECMSA-N	389.190	4.626	0	1	GJAF	
COc1ccc(F)cc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587731908	LZLOFLVXCLWYMO-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cn(C)c3ccccc23)N1	587757149	NISQTVQOYFQAJP-MPBGBICISA-N	387.296	4.878	0	1	GJAF	
Cc1cc2nc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)[nH]c2cc1C	587802389	MCEWFLBVGNIHDJ-VOJFVSQTSA-N	388.284	4.705	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C(C)(C)O)cc2)N1	587827763	QSLNMMGEXABOOX-FKIZINRSSA-N	392.312	4.613	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(/C=C/c2ccccc2O)N1	587832644	KHIHDTOFAXOFTN-ORINXLKPSA-N	376.269	4.757	0	1	GJAF	
Cc1c(F)ccc2c1[C@@H](c1cccc3c1CCN(C(=O)OC(C)(C)C)C3)NCC2	962374789	MJCNRAYEBPKGBY-JOCHJYFZSA-N	396.506	4.662	0	1	GJAF	
Clc1cccc(-c2nnc3ccc(-c4ccc(N5CCOCC5)cc4)cn23)c1	1857620558	MWUHEGXASXVKPI-UHFFFAOYSA-N	390.874	4.553	0	1	GJAF	
CCCOc1ccc(-c2cn(CCN(CC)CC)c3ccccc3c2=O)cc1	1857760529	NZHSORVCMJSTFZ-UHFFFAOYSA-N	378.516	4.799	0	1	GJAF	
O=C(O)c1ccc(CN2C(=O)S/C(=C\c3cccc4ccccc34)C2=O)cc1	28825578	PCZJWZZBGVJQHA-UNOMPAQXSA-N	389.432	4.775	0	1	GJAF	
O=C(NCC[C@@H]1CCCc2ccc(O)cc21)c1ccc(OC(F)(F)F)cc1	29040739	KSORVZSXHHITEB-AWEZNQCLSA-N	379.378	4.531	0	1	GJAF	
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)N1CCOCC1	29564303	GXHVTICPRAZQHP-GVROZGIESA-N	389.580	4.962	0	1	GJAF	
O=C(Nc1nc(C(F)(F)F)co1)[C@H]1c2ccccc2Oc2cc(F)ccc21	40954061	GJCXNHCXDLHETA-HNNXBMFYSA-N	378.281	4.709	0	1	GJAF	
CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2cc(C)ccc2C)n1	45194916	VIVLMNSAZVXYLT-UHFFFAOYSA-N	381.568	4.848	0	1	GJAF	
COc1ccc(-n2c(C)nc3c(NC(C4CC4)C4CC4)nc(C)nc32)c(Cl)c1	72124443	IHGWZAGVLDUYIY-UHFFFAOYSA-N	397.910	4.695	0	1	GJAF	
CC[C@H](C)Nc1nc(Oc2ccc(OC)cc2)nc(N2CCCC[C@H]2CC)n1	82066906	RDTIMCWYVVPNMI-JKSUJKDBSA-N	385.512	4.652	0	1	GJAF	
CCc1cc(C(F)(F)F)cc(C)c1C(=O)C[C@@H]1COCC[C@H]1N1CCCC1	96170655	HXZIHXDPANLKLT-SJLPKXTDSA-N	383.454	4.650	0	1	GJAF	
COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2ccccc2F)cc1	101026025	LCIIRLMFWOLXDF-WVHRHTGASA-N	377.459	4.532	0	1	GJAF	
Cc1cc(-c2cc(F)c3nnc(C(F)(F)c4ccc5ncccc5c4)n3c2)on1	144529139	HVXVFLLQOKRETK-UHFFFAOYSA-N	395.344	4.520	0	1	GJAF	
CN(Cc1c(F)cccc1Cl)C1CCN(Cc2cnc(Cl)s2)CC1	299861395	LCMGBTLSGZDKPL-UHFFFAOYSA-N	388.339	4.685	0	1	GJAF	
Cc1c(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)oc2c1[C@@H](O)CCC2	586904818	BSJUTLJEQWPMGZ-JTQLQIEISA-N	387.308	4.550	0	1	GJAF	
Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cccc(F)c3[nH]1)N2	587031183	MCJCOIAIFZQBMX-JLATVTFTSA-N	388.493	4.829	0	1	GJAF	
CC(=O)Nc1ccc(Cl)c(-c2nc3ccc(Br)c(C)c3[nH]2)c1	587048774	AABNJYGNJLDMFY-UHFFFAOYSA-N	378.657	4.913	0	1	GJAF	
C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(Br)ncc2[nH]1	587070676	TWLPQPMMRPIJGU-VIFPVBQESA-N	378.657	4.750	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2ccc3ncccc3c2[nH]1	587166857	CDDSOQHMPIEGFY-GOSISDBHSA-N	375.407	4.619	0	1	GJAF	
Oc1c(Br)ccc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c12	587174643	QQSNXSJWGJCIGM-UHFFFAOYSA-N	380.604	4.972	0	1	GJAF	
COc1ccc(-c2nc3ccccn3c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587392991	ANMMYLNXIYWRGW-HXUWFJFHSA-N	399.450	4.607	0	1	GJAF	
C[C@]1(c2ccc(N)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587545827	POZQKTOFPPMIKI-GHTZIAJQSA-N	381.815	4.505	0	1	GJAF	
COc1cccc(CC[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1F	587566824	BFOFXFVRWQTEQC-YLJYHZDGSA-N	394.398	4.503	0	1	GJAF	
CCN(CC)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587571809	MMYZBPRUKLEJLX-QPPBQGQZSA-N	389.451	4.941	0	1	GJAF	
CC[C@@H](C)c1ccc2[nH]c(-c3cn(C)nc3C)c(C(=O)c3cn(C)nc3C)c2c1	587642896	PTDVIDJAGCLJMJ-CYBMUJFWSA-N	389.503	4.663	0	1	GJAF	
Cc1cc(Cl)ccc1OCCCC(=O)n1ncc2ccc(Cl)cc2c1=O	587652116	WMRZIMHZTRCIGC-UHFFFAOYSA-N	391.254	4.511	0	1	GJAF	
CCc1c(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)csc1C	587661193	KYGWYQJLUAAOSL-UHFFFAOYSA-N	392.455	4.823	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C(C)(C)O)cc2)N1	587827771	QSLNMMGEXABOOX-YUNKPMOVSA-N	392.312	4.613	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c2)cc1	587934891	HRIGYQBOOSVEQK-UHFFFAOYSA-N	398.510	4.657	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1cc3cc(C)cc(C)c3nc1O)N(C)[C@H](C)C2	962637709	TVSODYCDKRPUOG-CMJOXMDJSA-N	392.499	4.540	0	1	GJAF	
COc1ccc(C(C)C)cc1[C@@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962728713	FRCJDHAGDASKPJ-IEBWSBKVSA-N	377.406	4.554	0	1	GJAF	
O=C(O)CCCC[C@@]1(c2cccc3ccccc23)NCCc2ccc(O)cc21	963343845	XHKZLNZVNUZCFQ-DEOSSOPVSA-N	375.468	4.580	0	1	GJAF	
CCCC=C1OC(=O)C2=C[C@H]3CC[C@@]12[C@]1(OC(=O)C2=C1CCC=C2)[C@H]3C(C)C	2356781722	BSZGLQXKLRCULB-BWGBAMLBSA-N	380.484	4.778	0	1	GJAF	
O=C(c1ccc2ccccc2c1)N1C[C@@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1	205219972	IAUJDLXPEWAEBP-LPHOPBHVSA-N	394.833	4.507	0	3	GJAF	
COc1ccc(-c2csc(Nc3ccc(C(F)(F)F)cn3)n2)cc1OC	13141343	YVOKJWWWFLHDAK-UHFFFAOYSA-N	381.379	4.985	0	1	GJAF	
c1ccc2c(c1)c1cc[n+]2CCCC[n+]2ccc(c3ccccc32)NCCCCN1	13813224	CSGSQQQPXYIAHO-UHFFFAOYSA-P	398.554	4.666	0	1	GJAF	
Cc1c(-c2ccccc2Cl)c(=O)n(C)c2nc(Nc3ccccc3)ncc12	28333558	KLVWKXUEBJTGFR-UHFFFAOYSA-N	376.847	4.701	0	1	GJAF	
O=C(Cc1c[nH]cn1)Nc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1	45302866	XRFNNEDKFSCTCS-UHFFFAOYSA-N	399.479	4.863	0	1	GJAF	
CCc1cc(Oc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2ncccc2n1	66074319	UUDFDLRPRBJIQE-UHFFFAOYSA-N	394.438	4.832	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2cccc(C)c2)n1	82146997	FHDNYLSZHZFXFR-KSZLIROESA-N	380.536	4.781	0	1	GJAF	
C[C@H]1[C@H]2Cc3ccc(C(=O)NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1	101057050	BPHUTLXQYQGGFY-FODJJAHYSA-N	388.555	4.551	0	1	GJAF	
CCOC(=O)CCCCOc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2	143493594	ABBKCQLEJBSUDQ-FQEVSTJZSA-N	394.389	4.577	0	1	GJAF	
CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3ccc(Cl)cc23)CC1	205015289	ZXCOEKVTJOTMTN-UHFFFAOYSA-N	387.955	4.653	0	1	GJAF	
CC1(C)OC(=O)N(C2CC(c3nnc(-c4ccccc4)o3)C2)[C@H]1c1ccccc1	218053057	GMFHBMQVCNYFGB-ACBHZAAOSA-N	389.455	4.955	0	1	GJAF	
Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc[nH]c1C	219051527	FURUSYXSUGSJBQ-UHFFFAOYSA-N	384.483	4.585	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4ccnc(Cl)c4[nH]3)ccc12	586918224	KGZDRJXARVATAJ-UHFFFAOYSA-N	383.835	4.639	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1nc(Cl)ccc1CC3	586987294	VHYUVPBAUYRJTF-UHFFFAOYSA-N	384.822	4.966	0	1	GJAF	
CNc1cc(Cl)ccc1-c1nc2ccc(I)cc2[nH]1	587066378	BAKUFFQOOZSTDI-UHFFFAOYSA-N	383.620	4.530	0	1	GJAF	
Cc1c(-c2nc3ccc(OC(C)C)cc3[nH]2)nnn1Cc1ccc(Cl)cc1	587073535	JQRSRAKSJWQXEV-UHFFFAOYSA-N	381.867	4.619	0	1	GJAF	
Cc1c(-c2nc3cc(Br)ncc3[nH]2)cc(-c2ccc(F)cc2)n1C	587165683	JDGFIHQXQAPWMG-UHFFFAOYSA-N	385.240	4.840	0	1	GJAF	
Cc1cncc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c12	587166282	WMOOOVNCRJEHDI-UHFFFAOYSA-N	398.445	4.743	0	1	GJAF	
CC(=O)N[C@H](Cc1nc2ccc(SC(F)(F)F)cc2[nH]1)c1ccc(C)cc1	587205981	IAOXINDMSKKOLM-MRXNPFEDSA-N	393.434	4.903	0	1	GJAF	
COC[C@@]1(Cc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587344435	COHZLNZTQPCDAA-ISKFKSNPSA-N	392.426	4.518	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)CC[C@@]2(CCC(=O)N2)C3)c1	587362910	MUDHNKDHUWODAY-RUZDIDTESA-N	398.462	4.794	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc3c1CCN3C(=O)OC(C)(C)C)O2	587400634	QWWKPYLWTQYGRZ-FQEVSTJZSA-N	394.471	4.581	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(-c3cccc(C(=O)O)c3)c1)O2	587410196	YVTYNXZRICEJPU-DEOSSOPVSA-N	387.435	4.823	0	1	GJAF	
CCc1sc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Br	587454031	VXBZVETUNCDHRB-QGHHPUGFSA-N	379.275	4.570	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(F)cc1)(c1ccccc1N)CC2=O	587465238	BJFHJIAELFZFKN-XMMPIXPASA-N	391.442	4.975	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](Cc1ccc3ccccc3c1)(C(=O)O)CC2=O	587479584	CIMUDIDYGPQEDB-XMMPIXPASA-N	390.435	4.529	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cnc(-c3cccc(OC)c3)nc1)CC2=O	587487478	FWGSSLKTYJCGMK-NRFANRHFSA-N	390.439	4.517	0	1	GJAF	
C[C@]1(c2cc(Br)cnc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587510818	WZVKPOPRESFCPJ-LJQANCHMSA-N	390.252	4.743	0	1	GJAF	
CCN(CC)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1	587569193	FUPQYIIGNLRICE-UGKGYDQZSA-N	379.412	4.534	0	1	GJAF	
C[C@@]1(c2cnn(C3CCCC3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587580517	IMSZNJLLGALDEQ-REWPJTCUSA-N	390.439	4.581	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(C)(C)Br)N1	587670157	IAXVRFHKQHFOMW-RTHLEPHNSA-N	379.111	4.511	0	1	GJAF	
COc1ccc([C@@]2(C3CC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587807245	KJEYPUWLINOAEK-FKIZINRSSA-N	390.296	4.785	0	1	GJAF	
CC(=O)c1cccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587815173	KIAMIRUXLQXENH-WYRIXSBYSA-N	376.269	4.589	0	1	GJAF	
COc1ccc(C)cc1[C@]1(CCCC(=O)O)c2ccc(F)cc2C[C@H]2CCCN21	963102737	NHPSJDSHZIRMAR-DVECYGJZSA-N	397.490	4.662	0	1	GJAF	
CCCc1nn(C)c2c(NCc3ccc(F)cc3)nc(/C=C/c3ccco3)nc12	1857592044	YFRVHKFQRSFHQB-VAWYXSNFSA-N	391.450	4.830	0	1	GJAF	
C[C@@H]1CCCC=CC=C[C@@H](O)C[C@H]2CC=CC=C[C@@H](CC=CC=CC(=O)O1)O2	2356534428	BNWGHWTZLKKYRS-BXXSPATCSA-N	384.516	4.738	0	1	GJAF	
CCCCN1CC[C@H]2C=CC[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)[C@H]2C1=O	12479312	GFEWHBTZQNBRFV-SIIHOXLZSA-N	395.330	4.773	0	3	GJAF	
O=C1COCc2ccc(-c3cccc(O)c3)cc2N1Cc1ccccc1Cl	205218547	XKZSMGOORJDMEX-UHFFFAOYSA-N	379.843	4.776	0	3	GJAF	
Cc1c(CNC2CCCC2)c(C(=O)O)c(C)n1Cc1c(F)cccc1Cl	6806771	JBRGJIHBZHDGPZ-UHFFFAOYSA-N	378.875	4.676	0	1	GJAF	
CCN1CCN(CC)[C@H](c2ccc(O)cc2Cl)[C@@H]1c1ccc(O)cc1Cl	22925819	MUVZXIBWJZOIQX-BGYRXZFFSA-N	395.330	4.844	0	1	GJAF	
C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)c(OC)c1	28564189	TXQWQLTYUZMPFK-UHFFFAOYSA-N	388.423	4.864	0	1	GJAF	
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)C(C)C)cn1	34717811	RBRIRIIMEHNOLN-LJQANCHMSA-N	394.471	4.566	0	1	GJAF	
C[C@H]1CN2CCN(Cc3ccc(Cl)cc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1	35075218	AXZDGPKILYJORF-AMHTUMDSSA-N	384.951	4.530	0	1	GJAF	
O=C1NC(=O)c2c1c(-c1ccc(Cl)cc1Cl)cc1[nH]c3ccc(O)cc3c21	49808164	OWHLRZCYFACRDS-UHFFFAOYSA-N	397.217	4.884	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccncc2)C2=C(O)CCCC2=N1	102632784	CKAMYLGHNSIETJ-HXUWFJFHSA-N	377.419	4.668	0	1	GJAF	
CSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1cccc(F)c1	104056454	WZSSJMUZPKALPW-AWEZNQCLSA-N	385.464	4.893	0	1	GJAF	
O=C1NC(=O)[C@H](Cc2ccc(OCc3cccc(-c4ccccc4)c3)cc2)S1	116990401	ZHCCOCHGGXMSFN-NRFANRHFSA-N	389.476	4.827	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O	137225933	VGRCPALIWBYEPM-MPWGEPPRSA-N	384.516	4.702	0	1	GJAF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]3CC[C@H]2OC(C)=O)C1	255200760	BQIBBYLXJDSLIR-CQKSWIPLSA-N	376.537	4.893	0	1	GJAF	
Fc1c(F)c(F)c2[nH]c(-c3ccccc3OCc3cscn3)nc2c1F	587029957	VXEZADNZAWUTKV-UHFFFAOYSA-N	379.338	4.822	0	1	GJAF	
Fc1cc(Br)c2[nH]c(-c3ncoc3CCC(F)(F)F)nc2c1	587092106	MMEMFILHGSQWEM-UHFFFAOYSA-N	378.123	4.614	0	1	GJAF	
CCOc1ccccc1[C@@](N)(c1nc2ccc(Cl)c(C)c2[nH]1)C(F)(F)F	587092447	MZVUNVPMXLKWHT-QGZVFWFLSA-N	383.801	4.688	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)[C@]1(C(=O)O)CC[C@H]4C1(C)C)-c1ccccc1C2=O	587100732	GHAJJMWYNSZMGV-CPJLOUKISA-N	383.447	4.994	0	1	GJAF	
Nc1cc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)ccc1F	587139693	QKCXBFHSQUVDIP-UHFFFAOYSA-N	390.134	4.612	0	1	GJAF	
Cc1cc(C)c2[nH]c(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)nc2c1	587155421	YNRSZNXATTUEPE-UHFFFAOYSA-N	395.459	4.787	0	1	GJAF	
Fc1ccc(-c2cn3c(Cc4nc5ccc(F)c(F)c5[nH]4)csc3n2)cc1	587166191	OZZRVHJCHVPSRJ-UHFFFAOYSA-N	384.386	4.947	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC[C@@H]3CCCO3)cc1)CC2=O	587484936	IQFYQDLGRZABQO-HTAPYJJXSA-N	382.456	4.609	0	1	GJAF	
Cc1[nH]c2ccc(O)cc2c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587588359	KANAFZQRJUHNAV-NFBKMPQASA-N	387.391	4.590	0	1	GJAF	
C[C@@H](C[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)C(=O)OC(C)(C)C	587797374	WNYJHJAWQSVDKR-USBNGQNGSA-N	386.305	4.531	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1ccc(Oc3cccnc3)cc1)N(C)[C@@H](C)C2	962564788	HLXSNJORRXRWHL-FYSMJZIKSA-N	390.483	4.857	0	1	GJAF	
C[C@H](C(=O)O)n1cc([C@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)c2ccccc21	963112471	SWROFAYGRSJJDL-RGNVDHMSSA-N	392.474	4.710	0	1	GJAF	
O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2cccc(-c3ccc(F)cc3)c2)N1	963226586	FEYRZDAOIIDUPH-BJKOFHAPSA-N	398.437	4.729	0	1	GJAF	
Cc1cc(Cl)cc2c1OCC[C@@]21c2cccc(Br)c2CCN1C	963278330	AIHDSQDNPIELKF-LJQANCHMSA-N	392.724	4.925	0	1	GJAF	
CC(C)c1nccc([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)n1	963832086	KTKLQHPMWKZFEM-XMMPIXPASA-N	398.510	4.895	0	1	GJAF	
O=c1c2ccccc2sn1[C@@H]1CCCC[C@H]1n1sc2ccccc2c1=O	1772587936	DXYYMDVVXGGENM-HZPDHXFCSA-N	382.510	4.796	0	1	GJAF	
COc1ccc(OC[C@@H]2c3occc3CCN2C(=O)c2cccc(Cl)c2)cc1	1911576494	KMRVFUPIWYKQMU-HXUWFJFHSA-N	397.858	4.760	0	1	GJAF	
CC(=O)O[C@H](C[C@H]1CCC[C@@H](CC(=O)c2ccccc2)N1C)c1ccccc1	2356379046	GJWRCTSARJBEEU-WMTXJRDZSA-N	379.500	4.807	0	1	GJAF	
Cc1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)N[C@@H]3CC(C)C	61921316	OAPFQAPAYORRFV-OAQYLSRUSA-N	397.478	4.678	0	3	GJAF	
C[C@@H]1O[C@H](C2CCCCC2)N(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]12	169293290	AUBFQKOABZKPFV-RFQJOYRBSA-N	393.575	4.713	0	3	GJAF	
CCOc1ccc(CCNC(=O)c2c(C(C)(C)C)noc2-c2ccoc2)cc1	775896	VFOCIKDVIIMXMI-UHFFFAOYSA-N	382.460	4.603	0	1	GJAF	
Cc1nc(C)c(NC(=O)N2CCCC[C@H]2C)cc1NC(=O)N1CCCC[C@H]1C	6804278	XHMHYPBJSYKZIF-HUUCEWRRSA-N	387.528	4.511	0	1	GJAF	
CCc1ccc2[nH]c(C(=O)N3CC[C@@H](n4c(CC)nc5ccccc54)C3)cc2c1	14976965	SADOBIBJBVJXKY-GOSISDBHSA-N	386.499	4.730	0	1	GJAF	
CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Cl)cnc32)CC1	26016504	OCTCGJOOXMBSHC-UHFFFAOYSA-N	387.310	4.931	0	1	GJAF	
COC(=O)CCCC(=O)Nc1cccc(OCc2ccc3ccccc3c2)c1	29223353	XICMBBVEDBURTP-UHFFFAOYSA-N	377.440	4.701	0	1	GJAF	
O=c1c2ccccc2nc(/C=C/c2ccccn2)n1-c1ccccc1C(F)(F)F	29484126	JCHPOMHKIJUKSC-OUKQBFOZSA-N	393.368	4.970	0	1	GJAF	
CC1(C)C[C@H](NC(=O)Nc2ccccc2)c2cc(Br)ccc2O1	36472955	FFVXFFIFPQMXHI-HNNXBMFYSA-N	375.266	4.873	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(NC(=O)[C@@H]2CCCC[C@@H]2C)cc1C(F)(F)F	45302794	FBKXSVQEAVSDMU-KBXCAEBGSA-N	398.469	4.611	0	1	GJAF	
COc1ccc(OC(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)C[C@H]3CC[C@H]2N3C)cc1	100728632	UHKQIPANFISESU-UMSONDCASA-N	385.891	4.521	0	1	GJAF	
C[C@@H](CSc1nnc(-c2ccncc2)s1)C(=O)Nc1ccccc1Cl	473082773	LEIXDXRTRRINNE-NSHDSACASA-N	390.921	4.620	0	1	GJAF	
CCc1cc(OCc2nc3c(C)c(Br)cnc3[nH]2)ccc1Cl	587052921	UCWYMCHLNBCWHZ-UHFFFAOYSA-N	380.673	4.824	0	1	GJAF	
Cc1c(Br)cnc2[nH]c(-c3ccc4nc(C(F)(F)F)[nH]c4c3)nc12	587120766	UTQCCAUKNOLFMW-UHFFFAOYSA-N	396.170	4.591	0	1	GJAF	
CCCOc1cc2nc(Cc3c(F)cncc3Cl)[nH]c2cc1Br	587175723	FXDQRIQDBXJMFT-UHFFFAOYSA-N	398.663	4.893	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(=O)O)(c1cc(Cl)ccc1Cl)O2	587374213	HNHSDIQTLIWMIJ-LJQANCHMSA-N	394.254	4.610	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Cl)cc1Br)[C@@H](C2)C3=O	587413703	PDJCVEKHHVCSQM-SJCJKPOMSA-N	379.637	4.600	0	1	GJAF	
COc1cc2c3c(c1)O[C@](Cc1cccc(F)c1)(c1ccc(F)cc1)[C@@H](C2)C3=O	587426228	BGQZGUYSOXYWDT-GBXCKJPGSA-N	392.401	4.859	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1c(-c4ccccc4)nn4ccccc14)[C@@H](C2)C3=O	587436163	MTSBIXWZWXAFEM-AVRWGWEMSA-N	396.446	4.673	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc3nc(O)oc3c1)(C(C)C)CC2=O	587485947	SHASJSWPMKXGDZ-JOCHJYFZSA-N	381.428	4.708	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1N1CCCC1	587598686	XYXKTAWRDSFIBQ-URXFXBBRSA-N	387.435	4.695	0	1	GJAF	
CCc1ccc2c(c1)[C@@]1(CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587606780	DPJDSIKHNLHGEQ-ZJSXRUAMSA-N	388.419	4.594	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F	587726626	YLQVHXXNLKCUOR-MGNBDDOMSA-N	382.248	4.750	0	1	GJAF	
CCO[C@@H]1C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C12CCCC2	587814151	YFOJLZADZDJFBM-KPAZRMRSSA-N	382.317	4.687	0	1	GJAF	
CC(C)[C@]1(c2ccsc2N)N[C@@H](C)Cc2cc(Br)c(F)cc21	587843310	IJTWWUIGDNTRSU-DYZYQPBXSA-N	383.330	4.666	0	1	GJAF	
CCOc1ccc(C2=NN(c3ccccc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OCC	13519241	NZZVPKJQFQTLOP-UXHICEINSA-N	390.483	4.817	0	1	GJAF	
C[C@H](Cn1cc(C(=O)c2cccc3ccccc23)c2ccccc21)N1CCOCC1	13742579	ANSTVJWVIZXBHO-LJQANCHMSA-N	398.506	4.746	0	1	GJAF	
Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3cccc(O)c3)C2)n1	20449823	XVUPODKZAUUDJV-IBGZPJMESA-N	377.463	4.676	0	1	GJAF	
Cc1c(C(=O)NC2CCCCCC2)sc2ncnc(N3CCCC[C@H]3C)c12	27534566	UYWWYDZDPFYACH-CQSZACIVSA-N	386.565	4.831	0	1	GJAF	
CCN(CC/C=C/c1ccc(NS(C)(=O)=O)cc1)CCCCC[C@H](C)F	39141341	FICRJKFAVUZKLQ-DBEXCURXSA-N	384.561	4.702	0	1	GJAF	
COc1ccc(-c2ccc(C(=O)Nc3ccc4nc(C5CC5)c(C)n4c3)cc2)nc1	43065881	BKHHAWLKYJADJX-UHFFFAOYSA-N	398.466	4.843	0	1	GJAF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CC=C(CO)[C@H](CO)[C@@]3(C)[C@@H](O)C[C@H]21	58475422	SEUIOGOFKGESPD-MQHLBGOHSA-N	390.608	4.553	0	1	GJAF	
CCN(CC)C(=O)Oc1ccc2c(C)c(Cc3ccc(F)cc3)c(=O)oc2c1	98083067	PXTOKRDSIAXJOF-UHFFFAOYSA-N	383.419	4.672	0	1	GJAF	
CCO/C(O)=C1/C(C)=Nc2nc(SCC(C)C)nn2[C@@H]1c1ccccc1C	103531739	XPWUHHSIJSAHRT-FXBHHXAOSA-N	386.521	4.836	0	1	GJAF	
COc1ncccc1-c1nccnc1Oc1ccc(Nc2ccccn2)c(F)c1	147583065	FLGSYQDCLVWROB-UHFFFAOYSA-N	389.390	4.617	0	1	GJAF	
COc1cc2nc(N3C[C@@H](C)C[C@H](C)C3)nc(Nc3ccccc3)c2cc1OC	149519429	VJSOQXWFWGCYGN-HOTGVXAUSA-N	392.503	4.873	0	1	GJAF	
CCO[C@@H]1C[C@@]2(CC[C@@]3(O2)[C@H](C)C(=O)[C@@H](C)[C@H]2C(C)(C)CCC[C@@]23C)CO1	238733398	PIERVVMAODGPOO-TZONGRIWSA-N	378.553	4.745	0	1	GJAF	
COC(=O)c1cc2nc(C(F)(F)C(F)F)[nH]c2c(F)c1Nc1ccccc1	587088812	CLLPMCRWIALGRK-UHFFFAOYSA-N	385.292	4.589	0	1	GJAF	
Fc1c(F)c(-c2nc3ccc(Br)cc3[nH]2)c(F)c(F)c1S	587135285	WOVHZAHGEASYKH-UHFFFAOYSA-N	377.160	4.838	0	1	GJAF	
COC(=O)c1cccc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c12	587149573	ICSBUEHEBPHHAM-HXUWFJFHSA-N	394.377	4.796	0	1	GJAF	
C[C@@]1(c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)C=C(c2ccccc2F)NO1	587155115	HXMOMIWPHOVTFK-DEOSSOPVSA-N	399.425	4.724	0	1	GJAF	
Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1	587240994	MYXYOQHXGIVCGD-UHFFFAOYSA-N	399.454	4.503	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@@H]2c2cccnc2)[C@H]1c1ccc(F)cc1	587333194	BOBGKDDTEUCYFD-SFLYRZDNSA-N	389.426	4.992	0	1	GJAF	
CC(C)(CCC(=O)O)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587352524	MIPGOZVGGUNGSY-KNQAVFIVSA-N	386.419	4.540	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)CC[C@]2(CCC(=O)N2)C3)c1	587362913	MUDHNKDHUWODAY-VWLOTQADSA-N	398.462	4.794	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C\N(C)C)(c1cccc(C(F)(F)F)c1)O2	587382056	MZOHOYWHNNSOJZ-WHXUGTBJSA-N	390.405	4.532	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(-c3ccccc3)nc3sccn13)O2	587412818	CMIOUYMDLDVZOO-QGZVFWFLSA-N	375.453	4.660	0	1	GJAF	
COc1cc2c3c(c1)OC1(CC(c4ccc(Br)cc4)C1)[C@@H](C2)C3=O	587419997	VMPRELVJVSFVKV-FOCKTWCOSA-N	385.257	4.522	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccc(F)c(OC)c4)cc1)[C@@H](C2)C3=O	587423426	JLJKSDBCRAYAHF-UUOWRZLLSA-N	390.410	4.999	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C(C)=O)(c1cccc(C(F)(F)F)c1)CC2=O	587464364	PAOSTYARLDALGC-FQEVSTJZSA-N	392.373	4.813	0	1	GJAF	
CC(C)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587508223	ACSIUEXLGLNUOY-QUCCMNQESA-N	387.520	4.839	0	1	GJAF	
Cc1cnc(O)n1-c1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587512528	OSCOEODWFJGHBQ-XMMPIXPASA-N	388.467	4.646	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(-c2cncnc2)c1	587589514	XMKAYPPYJXOSDF-ZJSXRUAMSA-N	396.402	4.552	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(N2CCCC2)c1	587592671	IJTKFTWOERXUDW-ZJSXRUAMSA-N	387.435	4.695	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(F)(F)F)nc2)N1	587710456	CVXWCWJVHCMRGM-ANRSDYALSA-N	389.190	4.626	0	1	GJAF	
CC[C@H](C)[C@@H]1CC(=O)C[C@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587819666	WHCSVHCZQIVOBO-CKEAHLDZSA-N	382.317	4.733	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1[nH]c2ccccc2c1Cl	587871505	XSYKBSVEJPBCKK-UHFFFAOYSA-N	383.810	4.911	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1	587932159	UWCBDYOMOISNGF-XDHUDOTRSA-N	384.483	4.848	0	1	GJAF	
O=c1cc(-c2ccccc2OCc2ccccc2F)ccn1[C@H]1CCCC[C@@H]1O	653697859	WQOOUYGXGYBCCP-VXKWHMMOSA-N	393.458	4.709	0	1	GJAF	
COc1ccc2c(c1OC)[C@](CC(=O)C(C)(C)C)(CC(C)C)N(C)[C@H](C)C2	962570175	NNDYSGIARZNEFZ-WAIKUNEKSA-N	375.553	4.827	0	1	GJAF	
COc1cc([C@@H]2NCCc3c(C)ccnc32)ccc1OCc1cccc(C)c1C	963094530	YITOGFPSGRFBRY-DEOSSOPVSA-N	388.511	4.830	0	1	GJAF	
C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@@H]1C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O	2356467777	DONHJHODAKWCJS-NFFAPHIWSA-N	393.483	4.923	0	1	GJAF	
Clc1ccc(Cn2ncc3c(NCc4ccccc4)ncnc32)c(Cl)c1	1508015	UABUVSLKTKOIQQ-UHFFFAOYSA-N	384.270	4.794	0	3	GJAF	
O[C@@H](c1cccc(CN2CCCCC2)c1)c1nc(-c2ccccc2Cl)c[nH]1	61927386	VRDGPYGSLHTJNH-NRFANRHFSA-N	381.907	4.798	0	3	GJAF	
CC[C@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1cccc2ccccc12	775713	HGIKJKRENSAPEC-HNAYVOBHSA-N	394.515	4.929	0	1	GJAF	
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)s2)cc1	8600699	NEIOMTNFYXSSSV-UHFFFAOYSA-N	391.905	4.598	0	1	GJAF	
CC[C@@H](Cc1ccc(OC)c(OCCc2ccc(C(F)(F)F)cc2)c1)C(=O)O	12358319	XRWICJKJHIYETJ-INIZCTEOSA-N	396.405	4.989	0	1	GJAF	
CCCN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1	13523791	AGNQRCZHJFDENL-UHFFFAOYSA-N	380.467	4.544	0	1	GJAF	
O=C(O)C[C@@H](Sc1ccccc1NC(=O)Cc1ccccc1)c1cccnc1	13589270	HARAYOXQRWKVHJ-HXUWFJFHSA-N	392.480	4.571	0	1	GJAF	
CCCOc1ccc(C(=O)c2ccc(OCC(C)C)cc2)cc1CCC(=O)O	13678366	BJPJPSSSIHSEJF-UHFFFAOYSA-N	384.472	4.758	0	1	GJAF	
C[C@H]1CCC[C@H](C)N1CCCNC(=O)C(C)(c1ccccc1)c1ccccc1	13733932	GDLSUKNDTHWRCC-SFTDATJTSA-N	378.560	4.762	0	1	GJAF	
c1cc(-c2nc(CN3CCCCC3)co2)ccc1OCCCN1CCCCC1	38252830	YYPOEZFZFUOKGL-UHFFFAOYSA-N	383.536	4.582	0	1	GJAF	
CCC(=O)Nc1cc(-c2ccc(C(C)=O)cc2)nc(-c2ccc(C(C)=O)cc2)n1	66104790	ZJHQIRJETMZORC-UHFFFAOYSA-N	387.439	4.564	0	1	GJAF	
O=C(/C=C\c1ccccc1)Nc1cccc(C(=O)NCCCc2ccccc2)c1	73113921	CCKLYSXLNNKIKS-MSUUIHNZSA-N	384.479	4.701	0	1	GJAF	
O=C(c1cnc(NCC2CCCCC2)nc1-c1ccccc1)N1CCCCC1	82133158	ZYZUPMAITGVSLG-UHFFFAOYSA-N	378.520	4.762	0	1	GJAF	
CC[C@@H](NCc1cccc(C(=O)NCCOc2ccccc2)c1)c1ccccc1	84602922	JDTVIASCYMIUAX-XMMPIXPASA-N	388.511	4.736	0	1	GJAF	
Clc1ccc([C@@H](CNC/C=C/c2ccccc2)Cn2cncn2)c(Cl)c1	103174839	ADBXGEMXVPYOFX-PFWMLDTASA-N	387.314	4.672	0	1	GJAF	
CC(C)(C)c1cc(-c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)no1	103201087	XTBDYCVMUOETNF-UHFFFAOYSA-N	399.397	4.879	0	1	GJAF	
N=C1N[C@@H](c2ccccc2Br)C[C@H]2CC[C@H](CCc3ccccc3)N12	103262084	RBRQBXOQYXFRKX-SQGPQFPESA-N	398.348	4.884	0	1	GJAF	
CC1(C)CCCN1C(=O)c1ccc(C2CC2)c(OCC(F)(F)C(F)(F)F)n1	146257228	IOFPWYZJWOEALQ-UHFFFAOYSA-N	392.368	4.550	0	1	GJAF	
COc1cc(C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C\[C@@H](O)[C@@H]2C(C)C)ccc1O	169301633	OLJDCWYDXLXFJK-WTGGMEPTSA-N	388.504	4.636	0	1	GJAF	
COC(=O)CCCCCN1C(=O)c2ccccc2N[C@H]1c1ccc(Cl)cc1	473135688	RTJIQNVMLFXIFM-HXUWFJFHSA-N	386.879	4.640	0	1	GJAF	
CCCCOc1cc2nc([C@@H](C)n3cc(Cl)cn3)[nH]c2cc1Br	587081057	ZZHCSBKAHHXXAM-SNVBAGLBSA-N	397.704	4.964	0	1	GJAF	
COc1cc2nc([C@@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c2cc1C	587191036	KKQASZNVSMQIOZ-LJQANCHMSA-N	381.476	4.836	0	1	GJAF	
COc1cccc(COc2cccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)c1	587399332	JCFFVJTYSXFOSP-QHCPKHFHSA-N	389.451	4.871	0	1	GJAF	
CC[C@@]1(c2cc(F)cc(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587426540	DFBKYGHYWMRRLL-BEFAXECRSA-N	391.236	4.650	0	1	GJAF	
CCCCc1nnc(-c2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)o1	587436820	ULQLTJQXEMXMMU-VGSWGCGISA-N	390.439	4.577	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(-c3cccnc3)ccc1O)CC2=O	587489380	LTHCRPWYFOJCGM-JOCHJYFZSA-N	375.424	4.819	0	1	GJAF	
O=C1C[C@@H](C(=O)c2ccccc2Br)Oc2c1ccc1c2CCCC1	587503311	NPXLVLDXFITZAI-SFHVURJKSA-N	385.257	4.545	0	1	GJAF	
O=C1C[C@@H](c2c(C(=O)O)[nH]c3ccc(F)cc23)Oc2c1ccc1c2CCCC1	587510051	UKOHMPWOIZBPQY-SFHVURJKSA-N	379.387	4.591	0	1	GJAF	
CN(C)c1ccc(N2CCC3(CC2)CC(=O)c2ccc4c(c2O3)CCCC4)cc1	587511969	BDSLYNOSPDZMQX-UHFFFAOYSA-N	390.527	4.636	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]nc1-c1cccs1	587614132	RFPPUEAHEBRXMK-DYESRHJHSA-N	390.420	4.547	0	1	GJAF	
CCc1c(-c2ccc(Br)cc2F)[nH]c2ccc(S(C)(=O)=O)cc12	587650431	VLTUVZXMYVHPCI-UHFFFAOYSA-N	396.281	4.702	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1nc2ccc(F)cc2s1	587658304	KONAHLGJVDHNSA-UHFFFAOYSA-N	391.402	4.941	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc3ccc(Cl)cn23)N1	587703732	HCPUVGYTTJSVHF-VVVCHXIZSA-N	394.675	4.513	0	1	GJAF	
CCOc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587803037	VOKSZVQYGHYOOT-NSPYISDASA-N	394.284	4.619	0	1	GJAF	
COc1ccc([C@H](C)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587804616	BKHPSCZSMYYWNG-UFYHVXEKSA-N	378.285	4.976	0	1	GJAF	
COc1cccc(-c2cc3c(=N[C@H](C)c4ccccc4)nc[nH]c3s2)c1OC	653716009	NUBFTMKPGIRNJM-CQSZACIVSA-N	391.496	4.971	0	1	GJAF	
Cc1ccccc1-n1cc([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cn1	962700675	KBSAUDUFZJMJKJ-JPYJTQIMSA-N	393.531	4.773	0	1	GJAF	
COc1ccc(C(C)C)cc1[C@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962728715	FRCJDHAGDASKPJ-MJGOQNOKSA-N	377.406	4.554	0	1	GJAF	
COc1ccc(Br)c([C@@]2(C)NCCc3c(OC)ccc(Cl)c32)c1	963259641	SDQPQJZGPLLYQJ-GOSISDBHSA-N	396.712	4.529	0	1	GJAF	
O=C1Nc2ccc(Br)cc2C1=Cc1ccc(Br)cc1	1857608864	UDQFEMVZNROMPZ-UHFFFAOYSA-N	379.051	4.704	0	1	GJAF	
Cc1ccc(C)c(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(Br)cc23)c1	2498622	ALLNYIOJYVHOJJ-DNVCBOLYSA-N	387.277	4.836	0	1	GJAF	
CC12c3c4ccc(C=O)c3Oc3ccc(C=O)c(c31)Oc1ccc(C=O)c(c12)O4	5922595	YPYFHLUZUWOSPH-UHFFFAOYSA-N	384.343	4.796	0	1	GJAF	
CN1C(=O)c2ccccc2Sc2ccc(NC(=O)c3ccccc3F)cc21	8608083	OMOYVGFGYHTVHT-UHFFFAOYSA-N	378.428	4.819	0	1	GJAF	
O=C1C[C@@H](CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ccccc21	12356260	BWEAUXJVFDVRAU-HNNXBMFYSA-N	378.447	4.592	0	1	GJAF	
CC(C)Oc1ccc2c(c1)C(C(C)C)=C(C(=O)O)[C@H](c1ccc3c(c1)OCO3)O2	13473457	WNURCUNAGRKKOO-QFIPXVFZSA-N	396.439	4.830	0	1	GJAF	
CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2cccc(F)c2)cc1	13487275	NDNGXGYGHNRJID-UHFFFAOYSA-N	394.423	4.670	0	1	GJAF	
CCOC(=O)[C@H](CC)c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1	13535211	OMKZBNUIVOVDDW-GOSISDBHSA-N	391.471	4.676	0	1	GJAF	
COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CCCC[C@H]23)cc1OC	26568380	IPBKYRYKTIGBGW-OALUTQOASA-N	384.520	4.779	0	1	GJAF	
Cc1ccccc1-c1nnc2n(-c3ccc(Cl)cc3)c(=O)c3ccccc3n12	40394371	OVADKXVZDMZQTD-UHFFFAOYSA-N	386.842	4.662	0	1	GJAF	
NCc1cccc(-c2ccccc2CNC2CCN(Cc3ccccc3)CC2)c1	45201897	JMTSCMUEUPMXBG-UHFFFAOYSA-N	385.555	4.567	0	1	GJAF	
FC(F)(F)c1cccc(-c2nnc(-c3cccnc3NCc3ccncc3)o2)c1	66128552	GZZWXCUEDHUIRN-UHFFFAOYSA-N	397.360	4.825	0	1	GJAF	
Cc1ccc(CNc2ncc(C(=O)N3CCC(C)CC3)c(-c3ccccc3)n2)o1	82133204	PSWDWDVSOGUESK-UHFFFAOYSA-N	390.487	4.529	0	1	GJAF	
CCC(CC)c1nc2c(NCc3ccccc3C)ncnc2n1C[C@H]1CCCO1	82180498	KDNAQPRMJCVIAX-LJQANCHMSA-N	393.535	4.829	0	1	GJAF	
COCCn1c(C2CCCCC2)nc2c(NCc3ccc(Cl)cc3)ncnc21	82185007	YIOWHUYKLFMDRC-UHFFFAOYSA-N	399.926	4.786	0	1	GJAF	
O=c1cc(N2CCOCC2)c2cc(-c3cccc(-c4ccccc4)c3)ccc2o1	84466450	JEVRMZGJKXRAPE-UHFFFAOYSA-N	383.447	4.964	0	1	GJAF	
COc1ccc(N2C(=O)C3=C(C(C(C)(C)C)=NC3)[C@H]2c2ccccc2OC)cc1	96177106	VFNDAVLBZNQEJU-OAQYLSRUSA-N	390.483	4.589	0	1	GJAF	
COC(=O)[C@@H]1c2c(n(C)c3ccccc23)[C@@H]2[C@@H]1c1ccccc1[C@@H](OC)[C@@H]2C	169342245	WTPSPZIZXKPPLJ-OAJXWBKDSA-N	375.468	4.653	0	1	GJAF	
COc1cc2oc(Cc3cccc(CN4CCCCC4)c3)c(O)c2cc1OC	169720558	ASSPWRQCRUHHAN-UHFFFAOYSA-N	381.472	4.732	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)CN(C(=O)c1ccccc1)CC3	587104147	DSDAWLZBWTXKMB-UHFFFAOYSA-N	390.442	4.645	0	1	GJAF	
CC(C)Oc1ccc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c2c1	587172821	NLYSHCZPHPDHMU-UHFFFAOYSA-N	395.409	4.945	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCNc3ccccc32)[C@H]1c1ccc(F)cc1	587343942	AEMCYTSOMWOHJN-JTHBVZDNSA-N	375.399	4.601	0	1	GJAF	
CC(C)(CC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C(=O)O	587347526	BFRDFDOEOXAULX-PGRDOPGGSA-N	386.419	4.540	0	1	GJAF	
COc1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587351475	MVHXMWBDWCMTHI-JTHBVZDNSA-N	378.399	4.814	0	1	GJAF	
C[C@]1(COCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587354479	UTBAMMFTYHBNNP-LADGPHEKSA-N	392.426	4.866	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1cccnc1)(c1ccc(Cl)cc1)O2	587375899	AOGKUHLTUTYSCK-QFIPXVFZSA-N	378.859	4.729	0	1	GJAF	
CC[C@@]1(c2cc(F)cc(Br)c2)CC(=O)c2cc(C)cc(N)c2O1	587384466	DVZNEYBUELVNHT-SFHVURJKSA-N	378.241	4.750	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc4ccccc4c(C=O)c1Cl)[C@@H](C2)C3=O	587421720	WVDPGTGHEXDMHA-KSFYIVLOSA-N	378.811	4.803	0	1	GJAF	
CC(C)C[C@@H](C(=O)O)n1cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587513287	RGCMEQBNHRVCRH-PZJWPPBQSA-N	381.472	4.745	0	1	GJAF	
O=C1C[C@H](c2sc(N3CCCC3)nc2Cl)Oc2c1ccc1c2CCCC1	587535510	LTDQMRJKBPJUAF-MRXNPFEDSA-N	388.920	4.982	0	1	GJAF	
C[C@@]1(c2cc(-c3ccccc3)no2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587588588	UBSGBHXLJZWHRE-URXFXBBRSA-N	399.402	4.924	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnc2ccsc2c1	587619764	VAKNJNWURMRLSQ-RXVVDRJESA-N	375.405	4.705	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnc(C(F)(F)F)c2)N1	587719335	LBJYZHWYXBUEAG-GLEZIHRCSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3cccc(F)c23)N1	587738483	OSWCMAZGSGJGFY-NIVTXAMTSA-N	377.232	4.832	0	1	GJAF	
CCc1nc(C)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1	587854379	TWLUFWOYUYAOAL-HUTHGQBESA-N	383.330	4.713	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(Cl)nc1	587855704	QLXJDQFSSVHNEQ-UHFFFAOYSA-N	396.661	4.993	0	1	GJAF	
CCCC[C@H](C(C)=O)[C@@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962951037	FVEXSZMJGPGVLR-OXQOHEQNSA-N	397.481	4.967	0	1	GJAF	
COc1cccc(-c2ccc(CNCCc3c[nH]c4ccc(OC)cc34)o2)c1	1857564362	PSIVUIKUCMHEPP-UHFFFAOYSA-N	376.456	4.777	0	1	GJAF	
O=C(CN1CCCCC1)Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1	1857772341	HGXZSQKJGZKRPF-UHFFFAOYSA-N	391.427	4.772	0	1	GJAF	
CCOc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(OCC)c(C)c3O2)cc1OC	2356337807	CXDQQUQJAFUERW-KRWDZBQOSA-N	386.444	4.522	0	1	GJAF	
CC1=C[C@H](CNC(=O)Nc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1	2356699415	RSZCYKLDJBNPLN-VWPQPMDRSA-N	397.563	4.675	0	1	GJAF	
COc1ccc(-c2c(-c3ccsc3)oc(=O)c3cc(OC)c(OC)cc23)cn1	61949499	HFDUVRAQCHEMMU-UHFFFAOYSA-N	395.436	4.609	0	3	GJAF	
COc1ccc(-c2cc(-c3nc(C)cs3)c(=O)n(C)c2-c2ccncc2)cc1	582733	XNIDSAVZEZPOBT-UHFFFAOYSA-N	389.480	4.555	0	1	GJAF	
C[C@@H](O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c([C@@H](C)O)c3C1)CCC4)CCC2	1855679	ZHTIYCLFXYIHRK-QWXARQEOSA-N	388.551	4.654	0	1	GJAF	
COc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1	13441306	BUHDSUFFPNBSGG-UHFFFAOYSA-N	397.544	4.557	0	1	GJAF	
Cc1nc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCO5)c2)cs1	13490857	CLHVCGZWUGCILF-UHFFFAOYSA-N	376.441	4.577	0	1	GJAF	
CC(C)(Cc1c[nH]c2ccccc12)NC[C@H](O)COc1cccc2ccccc12	28127530	KNPBWZXSKOFOJV-FQEVSTJZSA-N	388.511	4.672	0	1	GJAF	
CCc1nc2n(c1C(=O)N(CC)CCC1CC1)CCN2c1c(C)cc(C)cc1C	28332259	ZCRGIWQCPZUCIE-UHFFFAOYSA-N	394.563	4.785	0	1	GJAF	
Clc1ccc(-c2cc(-c3c[nH]c4ccccc34)nc(N3CCOCC3)n2)cc1	28470535	SDGANAZOVCDQDE-UHFFFAOYSA-N	390.874	4.782	0	1	GJAF	
O=C(O)c1ccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)nc1	29136290	CVOSDUCHKJYVLR-UHFFFAOYSA-N	398.418	4.917	0	1	GJAF	
CSc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nc(C)n1-c1ccccc1	45358819	KBHMFUOYMFGCCE-UHFFFAOYSA-N	381.545	4.601	0	1	GJAF	
COc1ccc2c(c1)[C@H](NC(=O)C(F)(F)F)[C@H]1CCCC[C@]21c1ccccc1	66138380	DQDOEWOKFVJWQZ-DYXWJJEUSA-N	389.417	4.905	0	1	GJAF	
CCC(CC)CN1C(=O)S/C(=C\c2cc(C(F)(F)F)c(O)cc2O)C1=O	84671604	CFVLUVXUPFTNKZ-NSIKDUERSA-N	389.395	4.589	0	1	GJAF	
CC(C)Sc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1ccncc1	100703338	HDYHXTJFSKKLHT-HNNXBMFYSA-N	396.516	4.928	0	1	GJAF	
Cc1ccc(-c2ccc([C@H](CO)NC(=O)[C@H]3C[C@@H]3c3cccs3)cc2)cc1	141274638	FTJGKCRCBGQPIG-ACRUOGEOSA-N	377.509	4.677	0	1	GJAF	
CC(C)c1ccc(C(=O)C[C@H](C(=O)NC2CCCCC2)N2CCCCC2)cc1	169333779	IVVLKKOYOMICTP-JOCHJYFZSA-N	384.564	4.686	0	1	GJAF	
C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CCC[C@@H](C)CCCC(C)C	169335284	IIELEYQUFKXFGM-AYYGCFCKSA-N	386.362	4.792	0	1	GJAF	
CNC(=O)Nc1ncc(SCc2ccccc2)cc1Oc1cccnc1C	299822407	IMMMYNDGTLNAJM-UHFFFAOYSA-N	380.473	4.621	0	1	GJAF	
Cc1c(-c2nc3ccc(C(C)(C)C)nc3[nH]2)nnn1Cc1ccc(Cl)cc1	587074328	SHDTZMJOYHRSKY-UHFFFAOYSA-N	380.883	4.524	0	1	GJAF	
C[C@@H](c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)n1cc(Cl)cn1	587080991	ZCZLLRVJZUNSTN-LURJTMIESA-N	393.594	4.803	0	1	GJAF	
Cc1c(Br)ccc2[nH]c(-c3ccc(F)c(Br)n3)nc12	587155000	IBQXNMGEPUXXRW-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2c(Cl)cccc21	587380843	XFAUSAKTUVMLTK-QHCPKHFHSA-N	389.838	4.684	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccc4ccccc4n1)[C@@H](C2)C3=O	587437318	XSMFTGCTFYWZOR-RXFWQSSRSA-N	393.442	4.935	0	1	GJAF	
CCc1ccc(-c2nc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cs2)cc1	587448674	AZUNKDQEOJCPAM-IERDGZPVSA-N	377.465	4.870	0	1	GJAF	
CCCCCN1C(=O)[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2ccccc21	587488585	QDGIUKJKMDXVDE-DEOSSOPVSA-N	393.483	4.742	0	1	GJAF	
O=C1C[C@@H](c2cc(Br)c3c(c2)CCO3)Oc2c1ccc1c2CCCC1	587500498	XHKDHHWRIQLCES-IBGZPJMESA-N	399.284	4.969	0	1	GJAF	
C[C@H]1CCN(Cc2ccccc2)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514281	MYWFIHCQVSZSMK-BVZFJXPGSA-N	375.512	4.811	0	1	GJAF	
COc1ccc2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(O)nc2c1	587522404	FDQYVMLYJMBIBB-OAQYLSRUSA-N	375.424	4.534	0	1	GJAF	
Cc1cc(-n2cccn2)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587578834	BGTBFTMQAIRSNX-ZJSXRUAMSA-N	398.418	4.589	0	1	GJAF	
Cc1cccc(-c2n[nH]cc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587594409	KSFQGBVWUCMEEP-GBXCKJPGSA-N	398.418	4.794	0	1	GJAF	
COc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1Cl	587692486	HGMWJFKOYXOYBU-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccs2)(C(F)(F)F)N1	587709186	JDTWQSOKZNBENP-CLAHSXSESA-N	394.231	4.990	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnc3ccc(F)cc23)N1	587729843	HWYGQHAYFVZTBU-OVWNDWIMSA-N	389.243	4.899	0	1	GJAF	
Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1C1CC1	587750157	GXJFNROQLVBOEU-APBUJDDRSA-N	377.301	4.965	0	1	GJAF	
Cc1nn(C(C)(C)C)c(C)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587760010	WOHYAYPNIJLHGZ-MGNBDDOMSA-N	394.332	4.780	0	1	GJAF	
Cc1nn(C2CCCC2)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587763948	NMTWCDOHYHUZIF-JEOXALJRSA-N	392.316	4.832	0	1	GJAF	
CCc1cc(OC)ccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587806746	IUOUHEBYABKDJZ-NSPYISDASA-N	378.285	4.783	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc3c2OC(C)(C)C3)N1	587835021	TXBZNMNKCIMQTI-VOJFVSQTSA-N	390.296	4.925	0	1	GJAF	
Ic1cnc2[nH]c(/C=C\c3cccc4ccccc34)nc2c1	587966761	DCYNVVNDOGSFIU-HJWRWDBZSA-N	397.219	4.886	0	1	GJAF	
Cc1ccc(CCC[C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1C	962992625	LVTFHWYVQNKIHS-QZTJIDSGSA-N	393.861	4.898	0	1	GJAF	
CCCCCCc1ccc([C@]2(c3ncco3)NCCc3ccc(O)cc32)cc1	963340437	HIBOHKSNRONUNO-DEOSSOPVSA-N	376.500	4.941	0	1	GJAF	
O=C(O)c1cc(-c2ccc(Br)cc2)cc(-c2ccc3c(c2)OCO3)n1	1857641469	DCTPNRGIRMGROJ-UHFFFAOYSA-N	398.212	4.605	0	1	GJAF	
Cc1cc(=O)oc2cc(OCCCCSC(=S)N3CCCCC3)ccc12	1857747564	ZOCBBCHDTYVHNA-UHFFFAOYSA-N	391.558	4.764	0	1	GJAF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(=O)[C@H](C)[C@H]5[C@@]4(C)CC[C@@H]32)C1	2356727698	OWDSQNAIMXYQHD-FYUJJBELSA-N	386.532	4.669	0	1	GJAF	
COc1cccc(NC(=O)[C@]2(C)CCN2Cc2ccc(-c3ccccc3)o2)c1	61926026	IVSILTYOJCUURY-QHCPKHFHSA-N	376.456	4.558	0	3	GJAF	
CCOC(=O)OC[C@@H]1O[C@@H](c2ccccc2)C=C[C@H]1Oc1ccc(F)cc1C	7992155	JLORJGVBMNPFGV-NJYVYQBISA-N	386.419	4.751	0	1	GJAF	
O[C@H](CCN1CCN(c2cccc3[nH]ccc23)CC1)c1csc2ccccc12	13491137	YGFDAPGDLKIWDD-JOCHJYFZSA-N	391.540	4.628	0	1	GJAF	
CCCCNCc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)cc1	13743873	KHNQSFSBOKQODI-UHFFFAOYSA-N	395.591	4.686	0	1	GJAF	
CCCCc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1	13832049	VOYZLHBSEHQQEM-UHFFFAOYSA-N	390.527	4.613	0	1	GJAF	
O[C@@H]1CCCc2nc3ccccc3c(NCc3c(F)c(F)c(F)c(F)c3F)c21	14946517	SHMLXHJDPNXDDR-CYBMUJFWSA-N	394.343	4.912	0	1	GJAF	
CC1CCN(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(Cl)o2)CC1	20900615	KWFSMXXSULYEBA-UHFFFAOYSA-N	386.835	4.804	0	1	GJAF	
Cc1cc(N(C)c2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1	28458108	HSZHHZBNQKVZIO-UHFFFAOYSA-N	387.896	4.532	0	1	GJAF	
COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4cccc(N)c4)cc3)c1C2	28954312	KOBAJBSVGOQLPY-UHFFFAOYSA-N	383.451	4.914	0	1	GJAF	
CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CCCCC2	29325384	UCTIUPJKMIEBRR-UHFFFAOYSA-N	398.514	4.610	0	1	GJAF	
O=C(O)[C@@H]1CCCN1CCOc1cccc(Cl)c1Sc1cccc(F)c1	36143383	ATMDKQUQFFVLED-INIZCTEOSA-N	395.883	4.558	0	1	GJAF	
Cc1ccc(-c2c(C)c(CN[C@H]3CCC[C@H]3F)nn2-c2ncccc2Cl)cn1	40875064	YPPWGAAMPXLSEU-MSOLQXFVSA-N	399.901	4.580	0	1	GJAF	
CCSC(=S)SCC(=O)c1ccc(C(=O)Nc2ccccc2)s1	40935381	IHEOUULMVZUVFS-UHFFFAOYSA-N	381.569	4.954	0	1	GJAF	
CC1CCN(C(=O)c2cnc(NC3CCCCC3)nc2-c2ccccc2)CC1	82133206	LAOPAKDGQBIPEX-UHFFFAOYSA-N	378.520	4.760	0	1	GJAF	
CC(=O)Oc1c2ccccc2c(OC(C)=O)c2c(-c3ccc(F)cc3)noc12	84714654	ODBBRTVHVDBTOK-UHFFFAOYSA-N	379.343	4.638	0	1	GJAF	
Cc1ccccc1NC(=O)CSc1nncnc1-c1cccc2ccccc12	95560558	VIGQQVSOBXIVMT-UHFFFAOYSA-N	386.480	4.731	0	1	GJAF	
O=C(c1ccc2c(c1)N=CC2)N1CCC[C@H]2c3cc(Br)ccc3C[C@@H]21	100621033	LNHPGSPRPNMZNI-PXNSSMCTSA-N	395.300	4.652	0	1	GJAF	
CNc1nnc(-c2ccc3[nH]cc(-c4cccc(OC5CCC5)n4)c3c2)s1	204778675	QXXPMOWWTZPKON-UHFFFAOYSA-N	377.473	4.721	0	1	GJAF	
COc1ccccc1NC(=O)c1c(N)cccc1Sc1ccc([N+](=O)[O-])cc1	205712906	QFAVVFVWFLUCGH-UHFFFAOYSA-N	395.440	4.589	0	1	GJAF	
Cc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1cnoc1C	473249295	UESJWZBFIWJXFZ-UHFFFAOYSA-N	384.823	4.841	0	1	GJAF	
CC(C)Oc1cc2nc(C3(c4ccccc4O)CC3)[nH]c2cc1Br	586896963	MWXNGRPOVZOIAA-UHFFFAOYSA-N	387.277	4.898	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2ccc(OC(F)(F)F)cc2[nH]1	586918054	VZNYDVWUYFYBAV-IFXJQAMLSA-N	390.361	4.678	0	1	GJAF	
Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3ccc(F)cc3[nH]1)N2	587031205	MFAUMBLZPKBEOJ-UQDQQJHMSA-N	388.493	4.829	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4ccccc4)cc1F)[C@@H](C2)C3=O	587425951	ISBXNJMGFRXYPK-CYFREDJKSA-N	390.410	4.902	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCN(Cc3ccccc3)C[C@H]1C)CC2=O	587474201	CUYZSPXXWCUYEW-OSPHWJPCSA-N	379.500	4.591	0	1	GJAF	
COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cn1cccn1	587517346	LLXDWHJKNROPJP-HSZRJFAPSA-N	388.467	4.525	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cc(F)ccc2[nH]1	587567011	BIEWVCBKBWGTKN-SIKLNZKXSA-N	375.355	4.716	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)c1cccc3cccc2c13	587600765	BGCCOYBSRSKNSN-BWKNWUBXSA-N	394.382	4.599	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(Cc3ccc(Cl)cc3C2)N1	587703409	YHSXGOCZIUQFTO-MGNBDDOMSA-N	380.688	4.770	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3cncnc3)c2)N1	587776936	FEJLQYXUAZBEFL-ODXCJYRJSA-N	398.279	4.669	0	1	GJAF	
CCOc1c(OC)cccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587800590	GZJZKTDVCUZRRS-ADLMAVQZSA-N	394.284	4.619	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@](C)(O)C[C@H]2C[C@H]3CC[C@H]2C3)N1	587824445	BTKZXKNQRBDYCD-IZHBCQEFSA-N	396.344	4.741	0	1	GJAF	
CC(=O)Sc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587847960	VJJGQMSLRRUMEE-MGNBDDOMSA-N	394.309	4.850	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](C)Oc3ccccc32)N1	587849167	JWDVNAHZERKJBJ-CRTZDJKQSA-N	376.269	4.537	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@]21CCC[C@H](NC(=O)OCc2ccccc2)C1	963024438	NJWMRMIKEIOFJC-AVRDEDQJSA-N	384.545	4.575	0	1	GJAF	
CN1Cc2c(C3=CC[C@@H](C(=O)O)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21	1772641299	NOKLSKPEMITERD-CYBMUJFWSA-N	377.419	4.587	0	1	GJAF	
CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](c3ccccn3)CC2)C1	1857548155	VYCNWLPRJYTMDH-WKILWMFISA-N	393.922	4.703	0	1	GJAF	
Cc1cccnc1CN1CCC[C@H](C(=O)Nc2ccc(-c3ccccc3)cc2)C1	1857605798	UJVZVEZVLKRVDM-QFIPXVFZSA-N	385.511	4.908	0	1	GJAF	
COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3cccc(Cl)c3)o1)CC2	1857645287	VFJMSDUKPPKSLH-UHFFFAOYSA-N	397.858	4.816	0	1	GJAF	
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@]12C	2356866827	WHQYZHCEDYYAAN-SBPJSJNDSA-N	388.548	4.894	0	1	GJAF	
c1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1	40395650	PXZHEDUHEUOZKG-UHFFFAOYSA-N	377.513	4.840	0	1	GJAF	
COc1ccc2[nH]cc(CN3[C@H]4CC[C@@H]3C[C@](O)(c3ccc(Cl)cc3)C4)c2c1	101185190	HFZAKKDYDONOQJ-BBIADKPPSA-N	396.918	4.845	0	1	GJAF	
O=C(Nc1ccc([C@@H]2CCNC2)cc1)OCCc1cccc(C(F)(F)F)c1	117733482	XZAXRGAEWJITQQ-MRXNPFEDSA-N	378.394	4.574	0	1	GJAF	
CSc1ccnc(Nc2cc(C)cc(-c3cnc(C4(O)CCC4)s3)c2)n1	141196029	QHSLFXKVGTXZMQ-UHFFFAOYSA-N	384.530	4.746	0	1	GJAF	
CNCCN1CCC(c2ccc3[nH]c(-c4ccccc4OC)c(C)c3c2)CC1	142427784	OEMNTKPTIVGFFI-UHFFFAOYSA-N	377.532	4.551	0	1	GJAF	
C[C@@H]1CC[C@@H](C)N1Cc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2	169306153	KKFMRZKIVBGQGT-LYGAQUJYSA-N	389.801	4.504	0	1	GJAF	
C[C@H]1CC[C@H]2c3c([nH]c4ccccc34)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2C1	169616826	ZTXBFFRIMLSCDV-KVDAZBHBSA-N	384.479	4.975	0	1	GJAF	
COc1cc(-c2ccc(Cl)cc2)cc2c1OCCN(Cc1cccnc1)C2	473132761	WFBOFDVVENSPKW-UHFFFAOYSA-N	380.875	4.805	0	1	GJAF	
CCc1ccc2nc(CCc3c(C)c4ccc(OC)c(C)c4oc3=O)[nH]c2c1	586917374	AGPWTBPTRGYTIL-UHFFFAOYSA-N	376.456	4.642	0	1	GJAF	
Cc1c(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cnn1-c1ccc(Cl)cc1	587075518	HKWZBBYLPPWIIP-UHFFFAOYSA-N	388.761	4.699	0	1	GJAF	
O=C(/C=C\c1nc2ccc(SC(F)(F)F)cc2[nH]1)Nc1ccc(F)cc1	587167558	VFNWWXQONOOCPR-FPLPWBNLSA-N	381.354	4.966	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccnc1-c1ccc(Cl)cc1)[C@@H](C2)C3=O	587424499	ZYKPKDJKZQBOJF-JTSKRJEESA-N	377.827	4.899	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(Br)c(N)c1)CC2=O	587455978	IFYORULWGYZKOM-IBGZPJMESA-N	390.277	4.570	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccnc(NC(=O)OC(C)(C)C)c1)CC2=O	587471412	SAYDHMRLKXENHE-SFHVURJKSA-N	398.459	4.793	0	1	GJAF	
O=C1C[C@@](c2ccc(O)cc2)(c2ccccc2O)Oc2c1ccc1c2CCCC1	587532604	LRLGMVWHBFDLCC-RUZDIDTESA-N	386.447	4.886	0	1	GJAF	
CCOc1cc2c(cc1[C@@H]1CC(=O)c3ccc4c(c3O1)CCCC4)O[C@H](C)C2	587536227	SJEXVEFLJYLGFL-FATZIPQQSA-N	378.468	4.994	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CCCCOc1ccccc1	587596376	OFZOMWCYOALTOL-IFMALSPDSA-N	390.435	4.972	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(O)ccc2ccccc12	587609635	OLBFZOYDXOPSSN-ZJSXRUAMSA-N	384.387	4.954	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)cccc2N(C)C)N1	587692336	KGBAXMRVPLPUGY-MLCYQJTMSA-N	397.719	4.931	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Cl)ccc2N)N1	587698909	QPXVCXSTVPYODY-VVVCHXIZSA-N	383.692	4.622	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3cc(F)ccc23)N1	587728169	FDKOTIDMOAKOOK-NIVTXAMTSA-N	377.232	4.832	0	1	GJAF	
CCC[C@H](C)CN1CCC2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12	587766804	HXWQLVAJTQGJKT-LSDHHAIUSA-N	397.376	4.850	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccnc2)(C2CCC2)N1	587776352	WVUBIOYORYXDMF-BLVKFPJESA-N	375.285	4.561	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(O)c3ccoc3c2)N1	587828585	OLARRCCPAPXEKY-DYBLOJMWSA-N	376.225	4.664	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1sc(C)nc1C	587867086	RZBJJAYAMKIOGE-UHFFFAOYSA-N	395.406	4.729	0	1	GJAF	
COCCCN1CCc2ccc(OC)cc2[C@@H]1c1c[nH]c2c3c(ccc12)CCC3	961319356	IASKERVQSHGCGK-RUZDIDTESA-N	390.527	4.649	0	1	GJAF	
CCOc1c(Cl)ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1F	962634569	KSXNZKKQTFKVMM-FKIZINRSSA-N	393.886	4.861	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1cc3cc(C)cc(C)c3nc1O)N(C)[C@@H](C)C2	962637715	TVSODYCDKRPUOG-NPMXOYFQSA-N	392.499	4.540	0	1	GJAF	
CCOC(=O)CC[C@@]1(c2ccc(F)c(C)c2)c2ccc(F)cc2C[C@@H]2CCCN21	963113734	ZROXUWSAFBCFLY-GBXCKJPGSA-N	399.481	4.881	0	1	GJAF	
CCCCC[C@@H](O)C[C@@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O	2356519065	MMXYMRDNQQZEMH-TZIWHRDSSA-N	392.536	4.909	0	1	GJAF	
C[C@]1(C(=O)Nc2ccccc2Cc2ccccc2)CCN1CCc1ccccc1	61930217	MGZATZHUTLSXOZ-AREMUKBSSA-N	384.523	4.923	0	3	GJAF	
Cc1ccc([C@H]2[C@@H]3C(=NCCN=C3c3ccccc3)C(=O)N2c2ccccc2)cc1	4547441	KZCOHOYWSZQKDL-DHLKQENFSA-N	393.490	4.643	0	1	GJAF	
CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC(F)(F)F)cc1)CCC3	28949388	CYHXPCWZSNUFNT-UHFFFAOYSA-N	398.431	4.556	0	1	GJAF	
O=C(CCCC1CCN(Cc2ccccc2Br)CC1)c1ncco1	29126545	GMQOWFUSPHDVQA-UHFFFAOYSA-N	391.309	4.702	0	1	GJAF	
CCC(CC)Nc1nc(C)nc2c(-c3cc(F)c(OC)cc3Cl)c(C)nn12	40410299	MHRACNFYWWSGFM-UHFFFAOYSA-N	391.878	4.810	0	1	GJAF	
CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ncccc12	40949293	ATYAIAPLYDCLHM-UHFFFAOYSA-N	380.831	4.843	0	1	GJAF	
CC(C)(C)c1ccc2onc(C(=O)Nc3cnn(Cc4cccc(F)c4)c3)c2c1	70725281	ZWAOVSSTGFGUKQ-UHFFFAOYSA-N	392.434	4.762	0	1	GJAF	
O=C(NC(=O)c1c(F)cccc1F)OCc1ccc(-c2ccc(F)cc2F)o1	103221284	XOOXHNZKZGREFP-UHFFFAOYSA-N	393.292	4.570	0	1	GJAF	
Oc1cccc(N(CCCN2CCN(c3ccccc3)CC2)c2ccccc2)c1	169339950	SZJGQQANLXMGJX-UHFFFAOYSA-N	387.527	4.743	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2ccc(Br)cc2[nH]1	586918685	ZRKHXMASRMVWCS-LIRRHRJNSA-N	385.261	4.542	0	1	GJAF	
CC(C)(C)OC(=O)NCc1nc(-c2nc3cc(Cl)c(F)cc3[nH]2)cs1	587013738	APVFLKYWAYABHD-UHFFFAOYSA-N	382.848	4.504	0	1	GJAF	
COc1cc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cn1	587110453	XNONNPRBVHPWTF-UHFFFAOYSA-N	375.272	4.595	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(Cl)nc(Cl)c2[nH]1)C(C)(C)C	587205823	UMYGKIULJKRCLY-SNVBAGLBSA-N	387.311	4.747	0	1	GJAF	
COC(=O)c1coc2c1-c1nc3cccc4c3c(c1CC2)-c1ccccc1C4=O	587206727	LUPPRKAYQPTZAY-UHFFFAOYSA-N	381.387	4.591	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H](N1CCSCC1)CCC3	587208699	XQJJFOBOYZRREG-HXUWFJFHSA-N	386.520	4.872	0	1	GJAF	
COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(C(F)(F)F)c(Cl)cc3[nH]1)C2	587247447	RWOLTCUTNIXMHB-SFHVURJKSA-N	395.812	4.587	0	1	GJAF	
C[C@@]1(c2ccc(Cl)nc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331776	PRQPINIYTWKUCD-CTNGQTDRSA-N	383.806	4.854	0	1	GJAF	
CN(C)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587332351	DLDNCKMOSKCRGI-UPVQGACJSA-N	391.442	4.872	0	1	GJAF	
COc1ccc([C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cc1OC	587397784	BDUIHQKADLXFKK-XMMPIXPASA-N	389.451	4.503	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1nc4c(s1)C[C@H](C(C)(C)C)CC4)[C@@H](C2)C3=O	587453902	SMCLKXJIBJJRQJ-TUXXCZFBSA-N	383.513	4.791	0	1	GJAF	
O=C1C[C@@H](c2nc3ccccn3c2Br)Oc2c1ccc1c2CCCC1	587497087	JWYPLSVIHPQNIU-INIZCTEOSA-N	397.272	4.682	0	1	GJAF	
Cc1ccc(-c2noc(C[C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)n2)cc1	587528479	ZWZYQOVTYBSJQC-XMMPIXPASA-N	388.467	4.890	0	1	GJAF	
O=C1c2ccccc2[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(O)ccc21	587534695	XKMQLUGVXPUXAV-AREMUKBSSA-N	396.442	4.724	0	1	GJAF	
Cn1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21	587576755	KKQJHBRQZCWZHO-ZJSXRUAMSA-N	385.419	4.761	0	1	GJAF	
CC[C@@]1(c2cc(C)ccc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592202	JDSLBLCNURQDDZ-URXFXBBRSA-N	390.435	4.976	0	1	GJAF	
CCOc1ccccc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592987	BPNQIOGDSXVANE-REWPJTCUSA-N	376.408	4.668	0	1	GJAF	
CO[C@H](C)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587597636	VKUOAKUEDBFCNR-FVFQAYNVSA-N	390.435	4.977	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Cl)ccc2N)N1	587693840	FTKNRCBXBDMQIJ-VVVCHXIZSA-N	383.692	4.622	0	1	GJAF	
CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587803039	VOKSZVQYGHYOOT-WYRIXSBYSA-N	394.284	4.619	0	1	GJAF	
COc1ccc2c(c1)C[C@@]1(CC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587806673	IHPSPCMNNPGWHP-MPBGBICISA-N	390.296	4.515	0	1	GJAF	
COc1ccc(C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587809438	QJPCRVMTKOLCKU-CWTRNNRKSA-N	378.285	4.589	0	1	GJAF	
CCc1cc(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cs1	587864077	KSCJELJGQREOMP-UHFFFAOYSA-N	380.391	4.890	0	1	GJAF	
O=C(c1cc(F)cc(Br)c1)n1nc2cc1Oc1ccc(F)cc1-2	587873079	BVZWERPAOLICDM-UHFFFAOYSA-N	377.144	4.385	0	1	GJAF	
COc1ccc([C@H](O)[C@@H](C)c2nc3cc(Cl)cc(Br)c3[nH]2)cc1	587934048	AJJOIAREMOVHGC-JDNHERCYSA-N	395.684	4.825	0	1	GJAF	
CC(=O)OC[C@]1(C)CCC[C@]2(C)c3cc4occc4cc3C[C@@H](OC(C)=O)[C@H]21	1857759415	OHJIJUWZSHISLN-WZYRSQIMSA-N	384.472	4.548	0	1	GJAF	
CC[C@H](NC(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1)c1ccc(F)cc1	1911575962	VJYXYOVHCOPMGX-YLZBSDIZSA-N	393.462	4.609	0	1	GJAF	
CC(C)C[C@@H]1C[C@]2(Oc3c(C=O)c(O)c(C=O)c(O)c31)[C@H]1CC[C@@H](C1)C2(C)C	2356441366	PAWNVKBKXALINZ-QNVFKOKPSA-N	386.488	4.830	0	1	GJAF	
COc1ccc([C@@H]2O[C@H](c3cc(O)c(OC)c(OC)c3)[C@@H](C)[C@H]2C)cc1OC	2356563238	TYFWPLAMFOEDQF-QVEMZERUSA-N	388.460	4.511	0	1	GJAF	
CN(c1nc2ccccc2s1)[C@H]1CCN(CCCCOc2ccccc2)C1	1554852	VVPJKZNOOONNDJ-SFHVURJKSA-N	381.545	4.666	0	1	GJAF	
CCCCNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccccc1OC	2480498	USSMLSAGQQMCHP-UHFFFAOYSA-N	380.444	4.556	0	1	GJAF	
Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)NC4CC4)sc3c2)c(C)c1	13534019	ZAQZSJOKMVRFQU-UHFFFAOYSA-N	394.500	4.758	0	1	GJAF	
C[C@H]1CN([C@H]2CCC[C@@](O)(c3ccccc3)C2)CC[C@@]1(C)c1cccc(O)c1	13779633	JQHYOROXOLVDNO-UGZNWAIPSA-N	379.544	4.822	0	1	GJAF	
Cc1cc(C)cc(NC(=O)Cc2ccc(O[C@@]3(C(=O)O)CC[C@@H](C)C3)cc2)c1	27524488	NUFWDFCLMUKACL-CMJOXMDJSA-N	381.472	4.507	0	1	GJAF	
CC(C)Oc1ccc(C(O)(c2ccc(OC(C)C)cc2)c2cccnc2)cc1	72101630	KSVABHPQWWGZTO-UHFFFAOYSA-N	377.484	4.940	0	1	GJAF	
COc1cccc(-c2cnc(N)nc2-c2c[nH]c3cc(Br)ccc23)c1	72140929	BKBCRSVWCIXPKU-UHFFFAOYSA-N	395.260	4.645	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccncc2)C2=C(O)CCCC2=N1	102632780	CKAMYLGHNSIETJ-FQEVSTJZSA-N	377.419	4.668	0	1	GJAF	
O[C@@](/C=C/c1ccc[nH]1)(c1ccccc1)[C@@](O)(/C=C/c1ccc[nH]1)c1ccccc1	103171412	KLNLFRJLOOUDCN-YPDYHWFBSA-N	396.490	4.845	0	1	GJAF	
C[C@H]1C[C@H]2[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@@]12O	141025411	ABMOMJMLHBABHA-CKXHSOIMSA-N	381.560	4.839	0	1	GJAF	
Cc1ccc(-c2nnc(-c3cccc(NC(=O)CCCCCC(=O)O)c3)o2)cc1	169353058	FDGWTBGFTNFDIO-UHFFFAOYSA-N	393.443	4.686	0	1	GJAF	
O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(Cc2ccncc2)cc1	205322701	OYTHTBMXYHLZTP-UHFFFAOYSA-N	389.886	4.780	0	1	GJAF	
Clc1cccc([C@H]2C[C@@H](c3cccc(Br)c3)N=C3N=NNN32)c1	213614263	DKVKDCDQQZZFEI-LSDHHAIUSA-N	390.672	4.832	0	1	GJAF	
CCC(CC)CC1(O)CCN(c2nc3cc(C(F)(F)F)cc(F)c3[nH]2)CC1	473248665	PTMZPBKCKMNPHX-UHFFFAOYSA-N	387.421	4.878	0	1	GJAF	
CC[C@H]1OCCC[C@H]1c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	586911899	MXSMJRIIKOGZET-BXKDBHETSA-N	393.203	4.897	0	1	GJAF	
CC(=O)N[C@H](CSCc1ccccc1)c1nc2cc3ccccc3cc2[nH]1	586972596	IRDQYVYAAALAJL-OAQYLSRUSA-N	375.497	4.827	0	1	GJAF	
Clc1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1	587000612	INVJRXJKFTXWBW-RJRFIUFISA-N	391.652	4.920	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2cccc(O)c2[nH]1)c1cccc(Cl)c1	587072072	SXWUYAPNYFMKAZ-OAHLLOKOSA-N	387.867	4.730	0	1	GJAF	
Fc1cc(C(F)(F)F)c2[nH]c(-c3cn(-c4ccc(Cl)cc4)nn3)nc2c1	587075456	IWKZUXCMDSSUQV-UHFFFAOYSA-N	381.720	4.622	0	1	GJAF	
Cc1cc(Br)cc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12	587076191	LBGJVCGYLZIAKK-HNNXBMFYSA-N	390.668	4.904	0	1	GJAF	
Fc1cnc(Br)c2[nH]c(Cn3ccc4ccc(Cl)cc43)nc12	587079997	JRMQPKOYEXEXPX-UHFFFAOYSA-N	379.620	4.516	0	1	GJAF	
N=c1cc2nc(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)[nH]c2c[nH]1	587082248	KMQJYSKBDWZSIU-UHFFFAOYSA-N	387.830	4.612	0	1	GJAF	
Clc1ccc(Cn2cc(-c3cc4c5c(cccc5n3)CC4)nn2)c(Cl)c1	587209252	LSQXXKWHQMGUAV-UHFFFAOYSA-N	381.266	4.947	0	1	GJAF	
Cc1oncc1C(=O)Nc1ccc(Cc2nc3cc4ccccc4cc3[nH]2)cc1	587245686	XKENLVTZCIVYIO-UHFFFAOYSA-N	382.423	4.856	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)/C(=C\c2ccccc2)Oc2cc(O)ccc21	587406899	FLSZCSBYRDONJP-PMPAQKPWSA-N	385.419	4.577	0	1	GJAF	
CCc1oc2ccc(C(C)=O)cc2c1[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587413547	RRRMTNSXHVPUFM-HSZRJFAPSA-N	377.440	4.969	0	1	GJAF	
C=C1Nn2c(nc(C(C)C)c2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)S1	587537174	BNXUBDJMKMXDCW-KRWDZBQOSA-N	381.501	4.712	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC=CC[C@@]43C)[C@@H]1Cc1cc3c(O)nc(O)nc3nc12	587560931	CKQUYCQECAZHDW-ABZHWAPDSA-N	391.515	4.659	0	1	GJAF	
Cc1[nH]c2c(C(=O)O)cccc2c1C[C@](F)(Cl)C(F)(F)Br	587637547	CKSDTQZRFXJYAP-GFCCVEGCSA-N	384.579	4.609	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn3cc(Cl)ccc3n2)N1	587701023	ACDGRJLCQWPMCJ-HUTHGQBESA-N	394.675	4.513	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nc3ccccc3o2)N1	587776507	DJZWGJYXCKEKFK-YPMLDQLKSA-N	375.241	4.527	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ncccc1C	587858367	GSGZEZAJDPUFEW-UHFFFAOYSA-N	376.243	4.648	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc2ncccc2c1	587862245	JHLGAIRCYCECOG-UHFFFAOYSA-N	397.356	4.814	0	1	GJAF	
CCC[C@]1(c2ccc(F)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962637247	KTGAPJIJHSNPNW-ZEQRLZLVSA-N	392.474	4.516	0	1	GJAF	
Cc1ccc([C@@]2(CC(C)(C)C)NCCc3ccc(C(=O)N(C)C)cc32)c(C)c1	962926553	PPTZIFROZWIJCJ-RUZDIDTESA-N	378.560	4.831	0	1	GJAF	
O=C(O)CCC[C@@]1(c2cccc(Cl)c2)c2ccc(F)cc2C[C@@H]2CCCN21	963093529	AFDHRXJIEOKMPZ-SIKLNZKXSA-N	387.882	4.998	0	1	GJAF	
COc1ccc(Nc2ncnc3c2[C@@H](c2cccs2)c2c(n[nH]c2C)O3)cc1	1772615551	KRICWJYNCDHERR-INIZCTEOSA-N	391.456	4.608	0	1	GJAF	
CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3C)o2)C1=O	1857612571	DMXYORIUGOGMCG-GDNBJRDFSA-N	399.497	4.762	0	1	GJAF	
CC=C(C)C(=O)OCc1c2c(c(OC(=O)CC)c3occ(C)c13)C=C[C@H](O)[C@H]2C	2356402474	IBWALLJACIGVDI-PBHICJAKSA-N	398.455	4.557	0	1	GJAF	
Cc1cccc(C)c1OCc1cc(C(=O)N2CC[C@H](C3CCCCC3)C2)no1	12835990	OREYHHPMQKWXMY-IBGZPJMESA-N	382.504	4.913	0	3	GJAF	
CNc1nc2cnc(Nc3cccc(O)c3)cc2n1-c1cccc(C(F)(F)F)c1	205217834	OTVPKDFNDYHJJX-UHFFFAOYSA-N	399.376	4.930	0	3	GJAF	
CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl	19632610	FFVFHTOPUHZSGD-JZBMNUFDSA-N	384.259	4.805	0	1	GJAF	
Cc1ccccc1N1CCN(Cc2cccc([C@@H](O)C3CCCCC3)c2)CC1	27423722	SOUJESDETDCEAS-VWLOTQADSA-N	378.560	4.931	0	1	GJAF	
O=C1C[C@H](O)C[C@H](/C=C/c2c(Cl)cc(Cl)cc2CCc2ccccc2)O1	29478483	YHESAACRTZCEKR-NUQYTELCSA-N	391.294	4.858	0	1	GJAF	
CC1(C)CCC/C(=C/c2ccc(Br)cc2)[C@@]1(O)Cn1ccnc1	101901580	RQUNKOFOOZBILH-UIRWJGRMSA-N	375.310	4.670	0	1	GJAF	
COc1ccc2nccc(C3=CC[C@H]4CCN(C(=O)c5ccccc5)[C@H]3C4)c2c1	102983881	JLWRMXHSXXLZGM-XDHUDOTRSA-N	384.479	4.952	0	1	GJAF	
CC(C)C[C@H](O)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1	586900745	KWJPCDSIYZWDLN-INIZCTEOSA-N	391.393	4.914	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	586917720	URYOFJFKSVLMKY-BFUOFWGJSA-N	392.352	4.937	0	1	GJAF	
CCOc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1N	586987333	MZJYCCJQJGZQFP-UHFFFAOYSA-N	382.419	4.800	0	1	GJAF	
C[C@@H](O)c1ncc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)s1	587022290	PMEPLQPNIZVWPW-RXMQYKEDSA-N	392.200	4.521	0	1	GJAF	
Cc1cccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc12	587092812	ZGOGDABCBVITQE-UHFFFAOYSA-N	375.272	4.893	0	1	GJAF	
CCOC(=O)CNc1ccc(-c2nc3cc(SC(F)(F)F)ccc3[nH]2)cc1	587226611	CBCYWNSZPDJKRJ-UHFFFAOYSA-N	395.406	4.817	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H]2CC3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@@H]2C1	587518494	JLWYICSTKWTRTO-IAGOWNOFSA-N	397.515	4.546	0	1	GJAF	
COC(=O)[C@H]1CCCc2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587527071	UQBIYOWOAAZSHW-PXDATVDWSA-N	390.479	4.552	0	1	GJAF	
Cc1[nH]c2ccc(O)cc2c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587588361	KANAFZQRJUHNAV-OFNKIYASSA-N	387.391	4.590	0	1	GJAF	
CC(C)(C)c1cnc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1	587616058	YTKNNKNXXISLHP-LPHOPBHVSA-N	381.453	4.849	0	1	GJAF	
COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl	587699481	XFFHYKPEUWBHDY-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(N)cc2)(C(C)(C)C)N1	587747755	RSCPVKTWYPWODO-FKIZINRSSA-N	391.328	4.994	0	1	GJAF	
COc1cccc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1O	587786237	JIIVSZKPJRWYOM-UHFFFAOYSA-N	387.155	4.725	0	1	GJAF	
COc1cccc2c1CCC[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587808648	OCQGLKCRPPFNFD-MPBGBICISA-N	390.296	4.711	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc3ncsc23)N1	587856868	JHGNXOXILAUQAP-JDNHERCYSA-N	377.282	4.822	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccnc(SC)n1	587860194	QPOCBBYXNIBCRG-UHFFFAOYSA-N	381.288	4.757	0	1	GJAF	
COc1ccc(C[C@@H](C)c2nc3ccc(Br)cc3[nH]2)cc1OC	587927716	WZWVDSLDYPPREE-LLVKDONJSA-N	375.266	4.689	0	1	GJAF	
O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4cc(Cl)cc(Br)c4[nH]1)(C3)C2	587968912	IMJGIBNBPBMXBO-JIIRDLKHSA-N	379.685	4.626	0	1	GJAF	
Cc1cc2c(cc1F)[C@](CCC1OCCCO1)(c1ccc(Cl)cc1)NCC2	962147764	QFNUDGOIWHYBHA-QFIPXVFZSA-N	389.898	4.720	0	1	GJAF	
Cc1cc2c(cc1O)[C@@]1(CCCCC[C@@H]1c1ccc(Cl)cc1)N[C@H](C(=O)O)C2	963526862	PAAWMWPWMIWXAY-RFWXGWTQSA-N	399.918	4.896	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cc(C(F)F)ccc3F)C2)cc1	1772631283	KXIBLNZGYCSZRC-SCLBCKFNSA-N	392.421	4.618	0	1	GJAF	
O=C1c2ccsc2C[C@@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1	3941209	GLTGLCASRVOFGP-AWEZNQCLSA-N	384.476	4.653	0	1	GJAF	
O=C1O[C@](CCCCO)(c2ccccc2)CC(O)=C1SCc1ccccc1	6580326	ZIGRLEWZVLYBDL-QFIPXVFZSA-N	384.497	4.694	0	1	GJAF	
Cc1cnccc1-c1[nH]c(-c2ccc([S@](C)=O)cc2)nc1-c1ccc(F)cc1	8536400	VAKYZYMJYLMPIA-MUUNZHRXSA-N	391.471	4.991	0	1	GJAF	
Cc1ccc(C)c(NC(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)c1	8611658	PQNJJIKFLSIHEV-UHFFFAOYSA-N	399.494	4.828	0	1	GJAF	
C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Cc1ccc(Oc2ccccc2)cc1	13863338	OEVIJTHYVADXLD-HOYKHHGWSA-N	375.468	4.602	0	1	GJAF	
COc1cc(O)cc(C[C@H](CCCCCCCCCCCO)OC(C)=O)c1	14772427	DERQASKITCRCGR-NRFANRHFSA-N	380.525	4.768	0	1	GJAF	biogenic
CCCCCc1ccc(S(=O)(=O)N[C@H](C)Cc2c[nH]c3ccccc23)cc1	14978344	KFYFDRUHPMJYJT-QGZVFWFLSA-N	384.545	4.810	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4C(C)=C(O)C=C[C@]4(C)[C@@H]3CC[C@]12C	26399575	IFTXEYSAKHQNLU-IPCGEUQKSA-N	384.564	4.776	0	1	GJAF	
Cc1ccc(F)cc1C(C)(C)C[C@](O)(Cn1cc(C)c(=O)c(C)c1)C(F)(F)F	34802061	OBZMHQXKWXOZEI-FQEVSTJZSA-N	399.428	4.574	0	1	GJAF	
COc1ccc([C@@H]2CC(c3cc4ccccc4o3)=NN2C(=O)c2ccncc2)cc1	64516795	MHSOMORPRBGQRC-NRFANRHFSA-N	397.434	4.828	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)Nc1cccn(Cc2ccccc2Cl)c1=O	64526917	ALEAKEZMXBWXTM-UHFFFAOYSA-N	388.254	4.847	0	1	GJAF	
Cc1cccc(-c2nc(NC3CCCC3)ncc2C(=O)N2CCC(C)CC2)c1	82146168	FMJFCUMKMIBICO-UHFFFAOYSA-N	378.520	4.679	0	1	GJAF	
O=C1C(SCCc2ccccc2)=C(O)CN1Cc1cccc(C(F)(F)F)c1	100603556	VKTRADZJYYHTRW-UHFFFAOYSA-N	393.430	4.793	0	1	GJAF	
CCOC(=O)[C@](C)(CC(C)C)c1ccnc2c(-c3ccc(Cl)cc3)cnn12	115650172	CPFRWWVBDZSMHO-OAQYLSRUSA-N	385.895	4.917	0	1	GJAF	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc2c(ccn2C)c1	142603982	BUILWNSJJWCOGS-LBPRGKRZSA-N	377.271	4.569	0	1	GJAF	
C[C@H]1[C@H]2Cc3ccc(OC(=O)C4CCC4)cc3[C@@]1(c1ccccc1)CCN2C	169320374	NCMRGQYZRNEGIF-YRSQORNKSA-N	375.512	4.575	0	1	GJAF	
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccs2)[C@H]2C(=O)CCCC2=N1	169690667	PHVZDATZCXTFQS-WOJBJXKFSA-N	382.460	4.707	0	1	GJAF	
Nc1nnc(-c2ccc3[nH]cc(-c4cccc(NC5CCCC5)n4)c3c2)s1	204769688	LYSVYDGAEVIKAF-UHFFFAOYSA-N	376.489	4.685	0	1	GJAF	in-vitro
COc1ccc(-c2nc(C[C@@H](O)c3cccc(Cl)c3)nc3ccsc23)cn1	299820595	HVQHKWWFKALTEM-MRXNPFEDSA-N	397.887	4.691	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2ccc(Br)c(C)c2[nH]1	586917790	VAQFAUULSPLCHI-VBKZILBWSA-N	399.288	4.850	0	1	GJAF	
Nc1cc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c2cc1N	587014971	BGGZKTOEGATUIM-UHFFFAOYSA-N	376.272	4.825	0	1	GJAF	
Clc1ccccc1OCc1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)o1	587065050	RZDONJCOUFDSOL-UHFFFAOYSA-N	382.803	4.827	0	1	GJAF	
CC(C)(C)c1ccc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c2n1	587082767	VJEPTMGSYODHMC-UHFFFAOYSA-N	381.867	4.809	0	1	GJAF	
COc1ccc(OC)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1O	587106786	LWSONUQMZOZHIM-UHFFFAOYSA-N	383.403	4.836	0	1	GJAF	
Nc1sc2c(c1-c1cc3c4c(cccc4n1)C(=O)c1ccccc1-3)CCOC2	587207641	IEVBOUOLNTYBOE-UHFFFAOYSA-N	384.460	4.830	0	1	GJAF	
CNc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587341767	YLRCAFBWIIIDBT-GMAHTHKFSA-N	377.415	4.847	0	1	GJAF	
C=C1NC(=O)C(c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)=C(C)N1	587362436	HGZWBQSOXXWKSY-UHFFFAOYSA-N	397.434	4.578	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc(Cl)cc1N)[C@@H](C2)C3=O	587419219	KFVUVIGHBQDNLS-FDDCHVKYSA-N	391.854	4.622	0	1	GJAF	
CCOc1ccc(-c2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)o2)cc1	587456422	VGVRATKNHCHNLU-UZUQRXQVSA-N	376.408	4.843	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(O)cc(Br)c1)CC2=O	587457834	NWQFJTCEEVWSDZ-KRWDZBQOSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)cc1OC(F)(F)F)CC2=O	587464522	RVHVILUJQAEJMZ-QGZVFWFLSA-N	396.361	4.958	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@H]1CC[C@@H](C(=O)O)C1)CC2=O	587489077	MUZKLLMZUGXPTN-RLJZQAMKSA-N	394.467	4.706	0	1	GJAF	
COC(=O)[C@]1(C)CCc2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587524259	LBZTZWOLODVOLI-DQEYMECFSA-N	390.479	4.552	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(Cl)c(Cl)c1	587551116	DIMCNRZUJJARAI-CRAIPNDOSA-N	388.206	4.797	0	1	GJAF	
Cc1ccc2c(c1)c([C@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)cn2C	587580843	ZODVQDWBAZZCBC-ZJSXRUAMSA-N	385.419	4.895	0	1	GJAF	
COc1cccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1F	587730816	YHTDFUDXBXLLSR-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CO[C@H](C)c2ccccc2)N1	587812933	SMUJMHVYDSJPHF-VLXJIEOASA-N	378.285	4.941	0	1	GJAF	
CN1CCN(c2ccc3nc([C@@H](Cc4ccccc4)c4ccccc4)[nH]c3c2)CC1	587955788	OUDUTDAAWQVRKW-QHCPKHFHSA-N	396.538	4.689	0	1	GJAF	
Fc1cccc([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)c1F	962634279	MJRPEAVEEQLKFA-DVECYGJZSA-N	376.450	4.801	0	1	GJAF	
CC1=C([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)C(C)(C)CCC1	962635865	KOYPFVSEKJBFBY-WBVHZDCISA-N	383.410	4.752	0	1	GJAF	
Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C)c1occc1C	963862761	GLMGYIMKLVULFV-UZUQRXQVSA-N	399.487	4.796	0	1	GJAF	
O[C@@H]1CN2CCCC=CCCC[C@]3(C2)[C@@H]2C4=C[C@@H](CN2CCCCC=CCC4)[C@@H]13	2356574999	WWSJRMSCARPXFL-QJJBCJIQSA-N	396.619	4.547	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1ccc(O)cc1	4194199	ZZWWFZZDYDFCHS-OAHLLOKOSA-N	397.500	4.850	0	1	GJAF	
COc1cccc(-c2[nH]c(-c3ccc([S@](C)=O)cc3)nc2-c2ccncc2)c1	8536359	CDNNIVWLCHVDFI-MUUNZHRXSA-N	389.480	4.552	0	1	GJAF	
Cc1ccc(F)c(Cc2cc3c(cc2-c2ccc(S(C)(=O)=O)cc2)OCO3)c1	13530429	GEDJQTBDVBRISO-UHFFFAOYSA-N	398.455	4.524	0	1	GJAF	
COC(=O)c1cccnc1-c1cnc(C(=O)CCCCCCc2ccccc2)o1	34803663	WETRYXNVVPWMEG-UHFFFAOYSA-N	392.455	4.899	0	1	GJAF	
COc1ccc(Cl)c(Nc2cc(C(F)(F)F)nc(-c3cccnc3)n2)c1	40408111	YWDRORSEZINDPD-UHFFFAOYSA-N	380.757	4.963	0	1	GJAF	
O=C(O)Cc1sc([C@H]2COc3ccccc3O2)nc1-c1ccc(Cl)cc1	45337574	IOKCJOKRZSAZTN-OAHLLOKOSA-N	387.844	4.603	0	1	GJAF	
NC(=O)c1c(F)ccc(OCc2nc3ccc(-c4ccccc4)cc3s2)c1F	49113783	PNUNOCVKLZKGFI-UHFFFAOYSA-N	396.418	4.919	0	1	GJAF	
Nc1ncnc2c1N=C1c3ccccc3CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2	53242958	JWKUYYITOSCAPW-IAGOWNOFSA-N	375.863	4.562	0	1	GJAF	
O=C(N[C@H](CO)c1cc(Cl)cc(Cl)c1)c1ccc(-c2ccncc2)cc1	63540006	HXDDWVMJYDULAZ-LJQANCHMSA-N	387.266	4.519	0	1	GJAF	
O=S(=O)(Nc1ccc2[nH]c3ccncc3c2c1)c1cc(Cl)ccc1Cl	64540012	GNBLNZSDDZEPRS-UHFFFAOYSA-N	392.267	4.824	0	1	GJAF	
Cc1ccccc1CN1[C@H](CC(C)C)COc2c(Cl)cccc2S1(=O)=O	72136824	JAXOYLHVRDFZJR-QGZVFWFLSA-N	393.936	4.646	0	1	GJAF	
COc1ccc(CCNc2ncc(-c3nc(C)c(C)o3)c(-c3ccco3)n2)cc1	82166376	OMNAMEHKFHIJQV-UHFFFAOYSA-N	390.443	4.672	0	1	GJAF	
COc1ccc(SC[C@@H](O)CN(Cc2ccccc2)Cc2ccccc2)cc1	84690434	ADKLYUYEOCUFJB-QFIPXVFZSA-N	393.552	4.851	0	1	GJAF	
CNC[C@H](C)CCCCCC(=O)CC(=O)c1ccc2cc(O)c(OC)cc2c1	85630789	OSIGZFANFJEVKB-MRXNPFEDSA-N	385.504	4.502	0	1	GJAF	biogenic,in-vitro
C[C@H]1OC(=O)[C@H](CCCCCCCCCCCc2ccc3c(c2)OCO3)[C@@H]1O	95912164	DOEHLZGKOXLXRN-SFGWALBWSA-N	390.520	4.781	0	1	GJAF	biogenic,in-vitro
c1ccc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)cc1	96169601	KWKYSGDVPIKQIQ-UHFFFAOYSA-N	399.498	4.615	0	1	GJAF	
CCN(C(=O)c1ccccc1OCc1cccc(Cl)c1)[C@H]1CCC[C@@H](N)C1	96286336	ORYQJHVDMPWBGP-MOPGFXCFSA-N	386.923	4.651	0	1	GJAF	
COc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)c(OC)c1	144379928	JCMPAWBUTRMSQT-UHFFFAOYSA-N	386.407	4.679	0	1	GJAF	
CC(C)c1cccc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3C(C)C)n2)c1	221304754	OUXSDFCAXLOROQ-KBXCAEBGSA-N	386.471	4.893	0	1	GJAF	
CC(C)Nc1nnc(-c2ccc3[nH]cc(-c4nccc(C(F)(F)F)n4)c3c2)o1	221727839	QPOKFUGFTPMYSP-UHFFFAOYSA-N	388.353	4.514	0	1	GJAF	
CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1	586937097	PHCQOTDWJYGSOQ-JTQLQIEISA-N	398.315	4.614	0	1	GJAF	
Cc1ccc(NC(=O)CSCCc2nc3ccc4nc(C)ccc4c3[nH]2)cc1	586970124	GSWKZIQAZAUXIY-UHFFFAOYSA-N	390.512	4.642	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3ncccc32)[C@H]1c1ccc(F)cc1	587351176	YWKAGQKQGLFKML-GMAHTHKFSA-N	375.399	4.517	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CC(C)(C)Cc4[nH]c5ccc(F)cc5c41)[C@@H](C2)C3=O	587426701	FGOYZIAKWVEPSS-UPCLLVRISA-N	391.442	4.931	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(Cl)c(Cl)c1	587551117	DIMCNRZUJJARAI-MAUKXSAKSA-N	388.206	4.797	0	1	GJAF	
Cc1c(Cl)ccnc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587691401	FRQRUNWKOGZPSD-HUTHGQBESA-N	383.692	4.743	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(O)c(Cl)c2)N1	587692757	HUSIRBAWYPCMJC-HUTHGQBESA-N	384.676	4.745	0	1	GJAF	
Cc1ccc2c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(O)[nH]c2c1	587803351	PNPSZSQZDOTXSF-MGNBDDOMSA-N	389.268	4.707	0	1	GJAF	
COc1c(C)cc(C)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587808731	QOSKEHCCMUFSPY-KZULUSFZSA-N	378.285	4.837	0	1	GJAF	
COC(=O)c1ccc2nc([C@H](C)Oc3ccc4ccccc4c3)[nH]c2c1OC	587951781	QTRUROLPBMPDFL-ZDUSSCGKSA-N	376.412	4.651	0	1	GJAF	
CCn1cc([C@]2(C)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c2ccccc21	962637910	UKQVVLAEVJBPAT-UPCLLVRISA-N	378.516	4.818	0	1	GJAF	
Cc1ccc([C@]2(C(C)C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)s1	962665189	LLDRFCJDGACHMK-GOTSBHOMSA-N	394.540	4.603	0	1	GJAF	
CCOc1ccc(F)c(F)c1[C@@H]1c2cccc(Br)c2CCN1C	963288725	FULBHWOXNLRARI-SFHVURJKSA-N	382.248	4.703	0	1	GJAF	
Cc1ccc(NC(=O)N2[C@@H](C)CN(C(=O)c3cc4ccccc4o3)C[C@@H]2C)cc1	1857554201	UMAIKBWSJVEAIU-IRXDYDNUSA-N	391.471	4.508	0	1	GJAF	
C[C@H]1[C@H](NC(=O)c2cc3ccc(Br)cc3[nH]2)C[C@@H]2C[C@H]1C2(C)C	1857619775	GNPWFOPOJQSUPS-DZGBDDFRSA-N	375.310	4.731	0	1	GJAF	
Cc1onc(-c2ccccc2F)c1C(=O)NCc1cccc(C(F)(F)F)c1	775440	BOJQKIWOZNUZCZ-UHFFFAOYSA-N	378.325	4.738	0	1	GJAF	
CCOc1ccc(C2=NN(c3ccccc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC	26155164	NZZVPKJQFQTLOP-VQTJNVASSA-N	390.483	4.817	0	1	GJAF	
Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCCn1cncn1	27435564	GZYFFCKEAJUGLT-UHFFFAOYSA-N	381.530	4.547	0	1	GJAF	
CNc1ccc([C@H]2CC(=O)N(C)[C@H]2[C@@H](O)c2ccc(-c3ccccc3)s2)cc1	28460083	QJNKCQCGNTXARO-YSZBQJHXSA-N	392.524	4.505	0	1	GJAF	
COc1cc(/C=C/c2nc(N)c3c(n2)oc2ccccc23)ccc1-n1cnc(C)c1	66263443	LSDIFZDSLPSZLD-CSKARUKUSA-N	397.438	4.631	0	1	GJAF	
O[C@@H](c1cccs1)c1nnc(Nc2cc(C(F)(F)F)ccc2F)s1	82078433	MIFXWKHAYPWDBD-NSHDSACASA-N	375.372	4.583	0	1	GJAF	
COc1ccc(SC[C@H](O)COc2ccc(-c3ccccc3)cc2)c(OC)c1	84703687	HUQVYIXQWGOXHC-LJQANCHMSA-N	396.508	4.903	0	1	GJAF	
O=C(Nc1ccccc1-c1nc2ccccc2[nH]c1=O)c1ccc(Cl)s1	95563818	SILDFGYFAMVRIF-UHFFFAOYSA-N	381.844	4.557	0	1	GJAF	
CC(C)(C)c1cccc(OCCSc2nc3ccccc3n2CC(=O)O)c1	95594971	BSYGSNLDVGMRCD-UHFFFAOYSA-N	384.501	4.590	0	1	GJAF	
O=C1NC[C@@H](c2ccc(OC3CCCCC3)cc2)N1c1ccc2[nH]cnc2c1	116195827	IFFDLCBKIXXANL-NRFANRHFSA-N	376.460	4.545	0	1	GJAF	
C[C@@H](Sc1ccc(Cl)cc1Cl)C(=O)NCc1ccc2c(c1)OCO2	142733398	MODZWSMZEWVXPT-SNVBAGLBSA-N	384.284	4.519	0	1	GJAF	
COC(=O)CCC/C=C\C[C@H]1C(=O)CC[C@@H]1c1ccc([C@H](O)C2CCC2)cc1	150260061	QYCBHEAWHUGSSG-QYLRZYEHSA-N	384.516	4.872	0	1	GJAF	
F[C@H]1CCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1	223059009	XFTUUUBPSHXSLK-SFHVURJKSA-N	396.535	4.619	0	1	GJAF	
Clc1cc2nc(-c3ccnc(Br)c3Cl)[nH]c2nc1Cl	587005480	JPGQWUKJGOJCKX-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
Fc1c(F)c(F)c2[nH]c(-c3ccnc(Br)c3Cl)nc2c1F	587005821	VEFVOOCSZPYJLW-UHFFFAOYSA-N	380.526	4.597	0	1	GJAF	
CC(C)(C)c1ccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2n1	587017169	HMWAROVKWLZEIC-UHFFFAOYSA-N	376.485	4.981	0	1	GJAF	
C[C@H](O)c1ncc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)s1	587020906	CQODUZHGWNPDDJ-YFKPBYRVSA-N	392.200	4.521	0	1	GJAF	
Fc1cc(F)c(-c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1Br	587137615	CQEYKCGBFHQSCK-UHFFFAOYSA-N	378.991	4.972	0	1	GJAF	
Cc1c(F)ccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c12	587154815	RUEWZMINNRNQJJ-UHFFFAOYSA-N	399.422	4.617	0	1	GJAF	
CCCCOc1cc2[nH]c(-c3cc(F)cnc3OC)nc2cc1Br	587176399	SAPQPRRDBVITCN-UHFFFAOYSA-N	394.244	4.714	0	1	GJAF	
CC(C)(C)C(=O)Nc1ccc(-c2nc3cc(Br)cc(F)c3[nH]2)cn1	587247206	KRKARPSTNISINK-UHFFFAOYSA-N	391.244	4.511	0	1	GJAF	
CC1(C)C[C@]2(C)O[C@@H]2[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587356971	LSJOFORHJSKRDQ-HMNCIZAVSA-N	382.431	4.607	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Br)ccc1OC(F)F)O2	587381596	GWSXTNUXRNSWLP-OAHLLOKOSA-N	398.203	4.648	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccc(O)cc1)(c1ccc(Cl)cc1)[C@@H](C2)C3=O	587424165	XHBOTDCCUNQIBU-WMZHIEFXSA-N	392.838	4.745	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@H](CC)C(=O)OCC)CC2=O	587480547	LBLNMODSQNKSQJ-DVECYGJZSA-N	396.483	4.795	0	1	GJAF	
CCC[C@@]1(c2cc3c(cc2N)OCCO3)CC(=O)c2ccc3c(c2O1)CCCC3	587509494	HMQRDPMORQNALU-DEOSSOPVSA-N	393.483	4.580	0	1	GJAF	
Cn1cc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C=O	587512430	NTMCIFIIUQJAOT-VWLOTQADSA-N	385.463	4.625	0	1	GJAF	
C[C@@H](NC(=O)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3)c1ccccc1	587512787	PQQRESDPOMPPBH-GYCJOSAFSA-N	377.484	4.557	0	1	GJAF	
O=Cc1cccc([C@@]2(C3CCOCC3)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587534886	GSMDMLMZHWWOIF-VWLOTQADSA-N	390.479	4.665	0	1	GJAF	
Cc1cccc(-n2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)c1	587584021	YJHRPNUEIFEKGV-ZJSXRUAMSA-N	398.418	4.589	0	1	GJAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)CCN3C(=O)c4ccccc4C3=O)c2c1	587643691	WKMZONQKCUXNEA-CQSZACIVSA-N	388.467	4.859	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC=C2Br)N1	587677475	APLBCZAWUKNBCP-VFZGTOFNSA-N	389.106	4.780	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncc(Cl)cc2Cl)N1	587701378	XFHYJSOHNJYUNK-NXSYQRQQSA-N	390.083	4.914	0	1	GJAF	
CCc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587821824	KAYWJTNTZMXXIW-JEOXALJRSA-N	378.285	4.654	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCO[C@@H](c3ccccc3)C2)N1	587833835	PCRCYUVKWHGQMS-YXKFXFPPSA-N	390.296	4.869	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1cc3sccc3nc1Cl)N(C)[C@@H](C)C2	962618768	DTCHQZBTSNHYJD-WLRWDXFRSA-N	388.920	4.933	0	1	GJAF	
O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@]3(CC=C(c4ccccc4)CC3)N12	962630530	FDJFEPZDKQXIPY-IZZNHLLZSA-N	398.506	4.796	0	1	GJAF	
O=C(O)CC[C@]1(c2c(F)cccc2F)NCCc2cccc(-c3ccccc3)c21	962665475	KRZPOKUERHFXRX-DEOSSOPVSA-N	393.433	4.886	0	1	GJAF	
c1ccc(CN2CCC(Cn3cc(Cc4cccc5ccccc45)nn3)CC2)cc1	1857539525	MHFSZJNPDVJQJK-UHFFFAOYSA-N	396.538	4.934	0	1	GJAF	
O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCN3CCCCC3)ccc12	1857601905	QDJAZPFSWLINIL-UHFFFAOYSA-N	393.483	4.811	0	1	GJAF	
c1nnc(SC2CCCCC2)nc1-c1cnnc(SC2CCCCC2)n1	1857619887	XYVJBKPAPGDZRG-UHFFFAOYSA-N	388.566	4.573	0	1	GJAF	
COc1cc(-c2ncccc2-c2nc3ccc(C)cc3[nH]2)cc(OC)c1OC	1911579964	PUZPRPYVVXFUCQ-UHFFFAOYSA-N	375.428	4.626	0	1	GJAF	
CCCC[C@H]1CCCCCCc2cc1c(C=c1[nH]c(=C3C=CC=N3)cc1OC)[nH]2	2356565726	JFJGSGABCGVJGJ-SFHVURJKSA-N	391.559	4.709	0	1	GJAF	
O=C(Nc1ccccn1)c1ccc(-c2ccc(C(=O)Nc3ccccn3)cc2)cc1	683048	KNOBFXXGBACXDE-UHFFFAOYSA-N	394.434	4.648	0	1	GJAF	
CCOc1ccc(Cc2nc3cc(C(C)=O)ccc3n2CCN(CC)CC)cc1	2019652	CFGBPNSLTKLAKK-UHFFFAOYSA-N	393.531	4.570	0	1	GJAF	
COc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c1C(=O)NC2	14945247	XZXIHTJGNYBSTH-UHFFFAOYSA-N	387.439	4.558	0	1	GJAF	
O[C@@](Cn1ccnc1)(c1ccc(-c2ccncc2)cc1)c1ccccc1Cl	26935172	UYECFCAPMQOQQC-QFIPXVFZSA-N	375.859	4.535	0	1	GJAF	
Oc1c(Cl)ccc2c1[C@H]1c3cccc[n+]3[C@@H]2CC1(c1ccoc1)c1ccoc1	27188501	XDFHJVDQPOYNBG-TZIWHRDSSA-O	390.846	4.944	0	1	GJAF	
S=C(NC1CCCCCCC1)N1CCC(c2cccc(Br)c2)=N1	35901110	HADQDLOKXHAIGZ-UHFFFAOYSA-N	394.382	4.846	0	1	GJAF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(OC[C@@H]3CCCO3)c2)[nH]1	40936715	QJYRCOUSDADLAD-INIZCTEOSA-N	385.464	4.558	0	1	GJAF	
CN(C)Cc1ccc(/C=C/c2cc(Br)c3cc(C(=N)N)ccc3c2)o1	43019731	XGIZYWKPNSZXRY-ZZXKWVIFSA-N	398.304	4.711	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)[C@H](c2ccccc2)c2c[nH]nc2N1	64448721	GUFYMXFTGFXBSZ-GOSISDBHSA-N	382.826	4.672	0	1	GJAF	
COc1ccc(OC)c(CCNCc2coc(-c3cccc4ccccc34)n2)c1	72183180	ZTHXSZUGNSAMII-UHFFFAOYSA-N	388.467	4.844	0	1	GJAF	
Cc1cnc(-c2cnc(NCCOc3ccccc3)nc2-c2ccc(F)cc2)o1	82164403	OLYRNLSMMGOWAH-UHFFFAOYSA-N	390.418	4.737	0	1	GJAF	
c1ccc2c(c1)Nc1ncccc1-n1c(-c3ccc(CNC4CCC4)cc3)nnc1-2	96173999	LQYMXYDCHDBLCD-UHFFFAOYSA-N	394.482	4.695	0	1	GJAF	
COc1ccccc1CN1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(/C=C/c2ccccc2)cc1	100088797	RZXDDQKMFVGKEO-BPRHQSFYSA-N	396.534	4.805	0	1	GJAF	
c1cc(N2CCN([C@H]3CC[C@H](c4c[nH]c5ncccc54)CC3)CC2)c2cc[nH]c2c1	169720735	SUDVGSMYIGYUJU-KDURUIRLSA-N	399.542	4.893	0	1	GJAF	
COc1ccccc1-c1cccc(CN2CCN(c3ccccc3OC)CC2)c1	205437741	PNEHEWJNLWGRSQ-UHFFFAOYSA-N	388.511	4.693	0	1	GJAF	
CC[C@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1	205438855	ZOBHMCJHEBCIDO-KRWDZBQOSA-N	379.435	4.903	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(C[S@](=O)C(c3ccccc3)c3ccccc3)nc12	586957733	AXVFWZZKYLAIQA-MHZLTWQESA-N	395.915	4.958	0	1	GJAF	
Cc1c(-c2nc3cc(C(F)(F)F)cnc3[nH]2)cnn1-c1ccc(Cl)cc1	587076542	VZRFMGKCIPJELP-UHFFFAOYSA-N	377.757	4.791	0	1	GJAF	
CCOC(=O)[C@H]1Cc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)C=C1C	587097936	PJZANESWXROVOH-SFHVURJKSA-N	383.447	4.893	0	1	GJAF	
CC(C)COc1cc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2cc1Br	587135341	ZSJIHUBJXJIRSQ-UHFFFAOYSA-N	396.235	4.888	0	1	GJAF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1	587241982	KVNDEUMBJCCZNT-UHFFFAOYSA-N	391.450	4.929	0	1	GJAF	
Cc1c(Br)cnc2nc(-c3ccc(-c4ccccc4N)cc3)[nH]c12	587250620	NPNFDBMLLKQWRL-UHFFFAOYSA-N	379.261	4.945	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(C(F)(F)F)nc3sccn13)CC2=O	587463976	FGWNSMXQLPZTIA-ZDUSSCGKSA-N	396.390	4.779	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ncccc1NC(=O)OC(C)(C)C)CC2=O	587471612	UQSCJXDNAFVEFR-GOSISDBHSA-N	398.459	4.793	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3ccc(C=O)cc3)nc1)CC2=O	587484957	HIAJAXUKLCIUCU-HSZRJFAPSA-N	387.435	4.926	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccccc1Oc1cnccn1)CC2=O	587489665	MXMSFVSECJJPIS-HXUWFJFHSA-N	376.412	4.634	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCC(=O)OCC)(c1cccs1)CC2=O	587493930	JILIFLQYDVROMX-NRFANRHFSA-N	388.485	4.610	0	1	GJAF	
Cc1cc(Cl)nc(-n2cccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1	587496915	CIWSUDKUZDPRNH-IBGZPJMESA-N	393.874	4.814	0	1	GJAF	
COc1ccccc1[C@@]1(c2ccccn2)CC(=O)c2ccc3c(c2O1)CCCC3	587514053	FXVINHHBHQVDAD-RUZDIDTESA-N	385.463	4.878	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCC1CC1	587592187	IWAORUGZDZDJBS-XUZZJYLKSA-N	388.419	4.884	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587601639	UKOZMJBDCOZJTF-ZJSXRUAMSA-N	388.419	4.594	0	1	GJAF	
C[C@@H](c1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1)N(C)C	587743406	WNMFUYSSRRYVNZ-UVARLRKDSA-N	391.328	4.834	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC3(CCOCC3)CC2)N1	587835287	OXUJINFLNYLSNE-CYBMUJFWSA-N	382.317	4.689	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc3c(s2)C[C@H](C)CC3)N1	587855412	GBPJLWRPFOKGBA-KEYDSSBGSA-N	395.341	4.793	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc3c(s2)CCCC3)N1	587857732	MVCLMNBOYHZRJE-ABKXIKBNSA-N	381.314	4.547	0	1	GJAF	
C[C@@H]1[C@@H](NC(=O)[C@H]2c3ccccc3C(=O)N2C2CCCCCC2)CCC[C@H]1C	621435214	KAQDITITINMSJZ-XKPGHWPRSA-N	382.548	4.847	0	1	GJAF	
COc1ccc(NC(=O)CCCNC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1	653760788	BIGHRHVTADSLGH-GOSISDBHSA-N	396.531	4.532	0	1	GJAF	
CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccc2)C1	653816464	RBMNBEPYMPUTBE-LJQANCHMSA-N	399.466	4.652	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@H](c1ccc(C(F)(F)F)c(F)c1)NCC3	963037030	QPYKWLXCUGQMKJ-GOSISDBHSA-N	376.353	4.636	0	1	GJAF	
Fc1ccc2c(c1)C[C@H]1CCCN1[C@@H]2c1nc(Cc2ccccc2)[nH]c1Cl	963114346	STZYPPUSIDIQNC-UTKZUKDTSA-N	381.882	4.903	0	1	GJAF	
Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C)c1occc1C	963862760	GLMGYIMKLVULFV-HXOBKFHXSA-N	399.487	4.796	0	1	GJAF	
Nc1c2c(nc3c1[C@@H](c1ccncc1)c1ccc4cccnc4c1O3)CCCC2	1772576963	DWKQDQAQKPRZEX-IBGZPJMESA-N	380.451	4.772	0	1	GJAF	
CCC[C@H](C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)OC)cc1	1772608377	OOSKSCNRPHFQNM-NPPFBWRTSA-N	397.515	4.636	0	1	GJAF	
CCN(C(=O)CCn1c(N2CCCCC2)nc2ccccc21)C1CCCCC1	1857572716	WVUYCLSBMSFTSY-UHFFFAOYSA-N	382.552	4.598	0	1	GJAF	
CC(C)(C)c1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)no2)cc1	1857649013	MZZPOTLIWIHZSX-UHFFFAOYSA-N	386.398	4.595	0	1	GJAF	
COc1ccc(/C=C/C(=O)Nc2cc(Nc3ccc(Cl)cc3)ncn2)cc1	1857774754	BXKZQLWQGADAPF-NYYWCZLTSA-N	380.835	4.534	0	1	GJAF	
COc1cc(C(=O)O[C@H]2CC=C(C)CCCC(C)(C)[C@@H](O)C=C2C)ccc1O	2356430442	VCQQSPUHIVJOLT-FPOVZHCZSA-N	388.504	4.780	0	1	GJAF	
C[C@H](C(=O)N1CCCC[C@@H]1c1cccnc1)c1ccc(C[C@@H]2CCCC2=O)cc1	2356759353	IJGOCTCQILJHKZ-AVCGJXAMSA-N	390.527	4.851	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCCC	4310421	HWPLNMRDRIBSDA-SFTDATJTSA-N	390.524	4.634	0	1	GJAF	
NCc1cccc(C2CCN(C(=O)c3cn(CC4CC4)c4ccccc34)CC2)c1	28470469	DUQNWFHMCCTXDR-UHFFFAOYSA-N	387.527	4.530	0	1	GJAF	
Brc1cnc2c(NCc3ccncc3)cc(-c3ccccc3)cn12	28957153	CKLNGSHIFYTZHP-UHFFFAOYSA-N	379.261	4.771	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](c2ccccc2)c2c[nH]nc2N1	64436590	DDRMBLIULOATJC-GOSISDBHSA-N	398.388	4.899	0	1	GJAF	
C/N=c1\[nH]c2cnc(Nc3cccc(Oc4ccccc4)c3)cc2n1CC1CC1	82082100	PGAIYBHWMWDXSC-UHFFFAOYSA-N	385.471	4.841	0	1	GJAF	
O=C(NCc1cccc(OC(F)(F)F)c1)c1csc(Nc2ccccc2)n1	82086291	UXYWRPJOGWIIMI-UHFFFAOYSA-N	393.390	4.715	0	1	GJAF	
CCCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1ccncc1	100703534	NGWDNQUKXGPLLP-HNNXBMFYSA-N	396.516	4.929	0	1	GJAF	
Cc1cccc(-n2cnc3cc(C(=O)N4CCC[C@@H](C(F)(F)F)C4)ccc32)c1	103226025	OUWUSBDGFIXGIS-MRXNPFEDSA-N	387.405	4.748	0	1	GJAF	
O=C1Nc2ccccc2C2(CCN(C(=O)c3c[nH]c4cc(Cl)ccc34)CC2)O1	139136674	BPVSBZYRICTGIY-UHFFFAOYSA-N	395.846	4.515	0	1	GJAF	
CC(C)(C)CCN1C[C@H]2CC[C@@H](NC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1	169354539	CQYPPZZPYNNPJM-FSPWUOQZSA-N	383.363	4.870	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3cccc(C4CCCC4)n3)C2)cc1	169709310	XNLDLTSYNOQJMJ-JTSKRJEESA-N	393.531	4.594	0	1	GJAF	
OB1OCc2ccc(-n3cc(Sc4cccc(Cl)c4)c4ccccc43)cc21	198432824	PXXISABYSCGVQT-UHFFFAOYSA-N	391.688	4.653	0	1	GJAF	
O=c1c2c(oc3ccc(Br)cc13)-c1ccccc1OCCCCO2	299869199	UFWSHVXHMJYNGJ-UHFFFAOYSA-N	387.229	4.774	0	1	GJAF	
C1=CN2C=CC1=NCc1cccc(c1)CN=C1C=CN(C=C1)Cc1ccc(cc1)C2	377521729	KEFLCACUWPPIOM-UHFFFAOYSA-N	392.506	4.968	0	1	GJAF	
O=C(O)c1ccccc1/C=C\c1nc2cc(Cl)cc(Br)c2[nH]1	586880866	CKLJQSVQUTZLAK-WAYWQWQTSA-N	377.625	4.847	0	1	GJAF	
CCOCc1ccc(-c2nc3cc(Oc4ccc(C(=O)OC)cc4)ccc3[nH]2)o1	586902878	HQKMZLFCBVLZIX-UHFFFAOYSA-N	392.411	4.938	0	1	GJAF	
Cc1cc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2cc1C	587018612	KEDBZDYBHRHSPY-UHFFFAOYSA-N	377.469	4.665	0	1	GJAF	
COc1cc2nc(-c3c(OC)c(Cl)cc(Cl)c3OC)[nH]c2cc1OC	587044494	FLFSGJNGXZOEBS-UHFFFAOYSA-N	383.231	4.571	0	1	GJAF	
Oc1nc2cc3[nH]c(-c4ccc(COc5ccccc5Cl)o4)nc3cc2[nH]1	587064721	NWQRQLKKNMDSIM-UHFFFAOYSA-N	380.791	4.637	0	1	GJAF	
CCOc1ccccc1[C@](N)(c1nc2cc(Cl)c(F)cc2[nH]1)C(F)(F)F	587091863	GYZBLVGBUSJJPY-INIZCTEOSA-N	387.764	4.519	0	1	GJAF	
CC(C)Oc1cc2nc(-c3ccc(Cl)nc3F)[nH]c2cc1Br	587177211	CRJCUHJCFUIAOF-UHFFFAOYSA-N	384.636	4.967	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCOc3c(F)cccc32)[C@@H]1c1ccc(F)cc1	587331539	HUQZSWDOWUBGTO-NFBKMPQASA-N	394.373	4.707	0	1	GJAF	
C[C@H](O)[C@@]1(C2(C)CCCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356334	OZSFVKIZKFKNQM-BXKTYXQLSA-N	398.474	4.980	0	1	GJAF	
Cc1ccc(C(=O)[C@@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587406495	RYDFBQBJDRZQMS-VWLOTQADSA-N	385.463	4.938	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](Cc1cccc(Br)c1)CC2=O	587458059	PKEABPFXFVCJLN-AWEZNQCLSA-N	375.262	4.684	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(Cl)cc1)(c1ncccn1)CC2=O	587463734	XXLYWHHHUYUWIQ-QFIPXVFZSA-N	394.858	4.697	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1ccccc1OC)CC2=O	587469387	DHMCXLKRFHUJFT-JOCHJYFZSA-N	377.440	4.851	0	1	GJAF	
COC(=O)CC[C@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587505930	QWHQICAJXUBJKA-HSZRJFAPSA-N	382.431	4.518	0	1	GJAF	
CC[C@@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587553418	AVGFNCVZWODKGX-KNQAVFIVSA-N	382.362	4.938	0	1	GJAF	
COC(=O)C(=O)c1c(-c2cccc(OC(F)F)c2)[nH]c2c(C)cc(Cl)cc12	587624128	DJMZNKLAMWUYMX-UHFFFAOYSA-N	393.773	4.754	0	1	GJAF	
CC(C)(C)c1[nH]c2c(C(=O)O)cccc2c1[C@@](O)(c1ccccc1)C(F)(F)F	587638429	YAMHWPIRVPENKU-FQEVSTJZSA-N	391.389	4.962	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3[nH]nc(Cl)c3c2)N1	587705297	MMGDOBKJOUJGDO-BCTVWOGZSA-N	394.675	4.742	0	1	GJAF	
CCCCCCN1CCC2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587770241	RROXAAHKZJRSTI-HNNXBMFYSA-N	397.376	4.994	0	1	GJAF	
CCCC(=O)Nc1ccc(C(=O)n2nc(-c3cccc(F)c3)cc2OCC)cc1	587870921	VOPXWUIDMVTWOJ-UHFFFAOYSA-N	395.434	4.515	0	1	GJAF	
CC(C)n1cc(C(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21	653799629	WRBCPCRVUZFCPL-UHFFFAOYSA-N	390.361	4.942	0	1	GJAF	
CC1(C)C2=C[C@]3(CC(C)(C)[C@]24CC[C@H]1C4)N[C@H](C(=O)O)Cc1cccc(F)c13	962908143	KIYYUFUQFQMZAY-BARFFRQSSA-N	383.507	4.803	0	1	GJAF	
CCOC(=O)CCCCCOc1ccc2c(c1)OC[C@@H](c1ccc(OC)cc1)C2	1857756337	ANJHCGLMGPLEJO-FQEVSTJZSA-N	398.499	4.916	0	1	GJAF	
CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)N(C)C	4294927	RHTWLNSCMMCHHJ-DLBZAZTESA-N	399.304	4.690	0	1	GJAF	
CC[C@H](C)N(C(=O)CSc1nnc2c3ccccc3n(CC)c2n1)[C@H](C)CC	7096721	BKHPQRDQMYAOAX-GASCZTMLSA-N	399.564	4.517	0	1	GJAF	biogenic
Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cc[nH]n3)sc2c1	13536531	WGROMCCHFPPLEF-UHFFFAOYSA-N	383.864	4.977	0	1	GJAF	
O=C(/C=C/C=C/c1ccccc1Cl)N1CCCN(Cc2ccc(F)cc2)CC1	43022602	YNOJNJXBIVOPFK-TUXQVTDXSA-N	398.909	4.783	0	1	GJAF	
O=C(COc1ccc(Cc2ccccc2)cc1)Cn1ccc2cc(C(=O)O)ccc21	49802193	ZQDQHFDJFYCPJA-UHFFFAOYSA-N	399.446	4.578	0	1	GJAF	
CCCOCCCNc1ncc(-c2nc(C)c(C)o2)c(-c2ccccc2F)n1	82174998	YLKBNBQFIGITKV-UHFFFAOYSA-N	384.455	4.783	0	1	GJAF	
CCOP(=O)(OCC)[C@@H](NC(=O)c1cccc(F)c1)c1ccccc1F	103222760	UTHYAYDXJZBOMA-GOSISDBHSA-N	383.331	4.660	0	1	GJAF	
O[C@@H]1C[C@@H](c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c2ccccc21	586904269	SKHNZYFEVQYZHS-BXUZGUMPSA-N	397.194	4.913	0	1	GJAF	
CCCCCCOc1ccc(Br)cc1-c1nc2cnncc2[nH]1	586980993	CRJPAKNUDDUIQY-UHFFFAOYSA-N	375.270	4.742	0	1	GJAF	
Cc1c(-c2nc3c(Cl)cnc(Cl)c3[nH]2)nnn1Cc1ccc(Cl)cc1	587074081	QWVYYALYOSPQIJ-UHFFFAOYSA-N	393.665	4.533	0	1	GJAF	
Cc1c(Br)ccc2nc(-c3c(Cl)c(C(F)(F)F)nn3C)[nH]c12	587116361	VDKCSVKZWDLGSX-UHFFFAOYSA-N	393.594	4.707	0	1	GJAF	
Cc1c(Br)cc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2c1C	587126923	OUDPFGQJHKJSSZ-UHFFFAOYSA-N	391.231	4.882	0	1	GJAF	
C[C@H](Oc1ccc(F)c(F)c1)c1nc2c(Br)cnc(Cl)c2[nH]1	587149456	GNAMKFPPUWZLIM-LURJTMIESA-N	388.599	4.792	0	1	GJAF	
Cn1cc(-c2cc3c4c(cccc4n2)CC3)cc1C(=O)C(Cl)(Cl)Cl	587209278	MUVIHYFHGORLEW-UHFFFAOYSA-N	379.674	4.892	0	1	GJAF	
Cc1cc(N)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340553	WDIFXTPHUDJMPH-FYYLOGMGSA-N	377.415	4.696	0	1	GJAF	
CC(C)(CCC(=O)O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587352526	MIPGOZVGGUNGSY-SIKLNZKXSA-N	386.419	4.540	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](COC(F)(F)F)(c1ccccc1)CC2=O	587464032	GXIUNEWBCSJQLD-IBGZPJMESA-N	380.362	4.742	0	1	GJAF	
COc1ccc(Cl)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587550506	WTBLZZPCQGHPAQ-RXVVDRJESA-N	382.799	4.757	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OC(F)F)cc1	587556862	PBPWLKYSMIZNCR-FXAWDEMLSA-N	384.334	4.697	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1Cc1ccc(F)cc1Cl	587567137	FDDBAQWUDQFZNT-OALUTQOASA-N	384.790	4.758	0	1	GJAF	
Cc1cc(C)cc(NC(=O)c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)c1	587622875	IORYAIFQWRWCJC-UHFFFAOYSA-N	397.276	4.984	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3ccc(F)cc32)N1	587729324	HDMBGVPLKGOAGM-WLRWDXFRSA-N	378.260	4.841	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2N2CCCC2)N1	587768731	VZNLGWBKRTXLQC-ZUOKHONESA-N	389.312	4.812	0	1	GJAF	
COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)cc1	587784206	FLYZHFFBSKGMHF-VXGBXAGGSA-N	378.325	4.664	0	1	GJAF	
CSc1ccc(C(=O)[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587841471	AZKDFFFWROSQID-BTDLBPIBSA-N	394.309	4.768	0	1	GJAF	
CCOC(=O)CC[C@]1(c2ccc(SC)cc2)NCCc2cc(C)c(F)cc21	962377737	SFSRLQJBVIQNEH-JOCHJYFZSA-N	387.520	4.589	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@H](c1ccc(COc3cccc(Cl)c3)o1)NCC2	962909248	LBIPUSDZWVJQCG-NRFANRHFSA-N	385.895	4.604	0	1	GJAF	
Cc1ccc(-c2ccc([C@H]3NCCc4ccc(C(=O)N(C)C)cc43)s2)s1	962921374	HFRRXGPIDFZRKI-FQEVSTJZSA-N	382.554	4.722	0	1	GJAF	
COC(=O)c1cc(Cl)cc([C@H]2c3ccsc3CCN2Cc2cccnc2)c1	963015657	UXOWDIURMXPMQO-FQEVSTJZSA-N	398.915	4.731	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@@]21CCC[C@@H](NC(=O)OCc2ccccc2)C1	963024446	NJWMRMIKEIOFJC-XMSQKQJNSA-N	384.545	4.575	0	1	GJAF	
COc1cc(-c2nc(O)c3ccccc3n2)ccc1OCc1ccc(F)cc1F	1772586039	LMXCDEJASVWOPJ-UHFFFAOYSA-N	394.377	4.868	0	1	GJAF	
CC1=CC[C@H]2[C@@H](C(=O)c3c(O)ncc(-c4ccc(O)cc4)c3O)[C@H](C)C=C[C@@H]2C1	2356325855	QVTCYRAKOQWKCL-ODZKNYGOSA-N	391.467	4.843	0	1	GJAF	
COc1ccc(C(=O)c2c(C)n(C[C@H]3CCCN(C)C3)c3ccccc23)cc1	4618014	PVJLVAPEVZVRTI-SFHVURJKSA-N	376.500	4.531	0	1	GJAF	
COc1cccc(Cn2c(C)c(CN[C@@H]3CCC[C@@H](C)[C@@H]3C)c(C(=O)O)c2C)c1	6806829	QWQDLPONOCBTLI-ZMPRRUGASA-N	398.547	4.774	0	1	GJAF	
CCc1noc(CC)c1CCCCCCOc1ccc(OC)cc1C(=O)OC	27855110	JCEXBKPJQCGGJI-UHFFFAOYSA-N	389.492	4.777	0	1	GJAF	
CC1=NC(C)=C(C(=O)O)[C@@H](c2ccoc2)/C1=C(\O)OC/C=C/c1ccccc1	28568148	CMXPIYUVBNIVHO-YWCQKRBCSA-N	379.412	4.696	0	1	GJAF	
O=C(O)CCCSc1nc2cc(F)ccc2n1Cc1ccc(Cl)cc1	34412295	AVLQKFAGRWDANO-UHFFFAOYSA-N	378.856	4.834	0	1	GJAF	
C[C@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccccc1Cl	43016111	TXLCIUHAUUABEX-LBPRGKRZSA-N	397.887	4.955	0	1	GJAF	
O=C1c2cc(N3CCCC3)ccc2N[C@@H](Cc2ccccc2)N1c1cccc(O)c1	72113272	AGCNTOMOXKCHSL-XMMPIXPASA-N	399.494	4.634	0	1	GJAF	
Cc1nc(-c2cnc(NC[C@@H]3CCCO3)nc2-c2ccccc2F)sc1C	82175579	WLZAXQULVKQKHO-AWEZNQCLSA-N	384.480	4.614	0	1	GJAF	
c1ccc(CN2CCC[C@@H](c3ncc(-c4cnc(-c5ccccc5)nc4)[nH]3)C2)cc1	118630794	QMHOHDAPGOKBLD-OAQYLSRUSA-N	395.510	4.913	0	1	GJAF	
NC(=O)c1ccc2nc(-c3ccc(Oc4ccc5c(c4)CCCC5)cc3)[nH]c2c1	136818148	QHGMKZOYNBURMZ-UHFFFAOYSA-N	383.451	5.000	0	1	GJAF	
CCOc1cc(/C=C/c2nc3cc(C)cnc3[nH]2)cc(Br)c1OC	586978416	RGNQZACCYNQRJB-AATRIKPKSA-N	388.265	4.607	0	1	GJAF	
Fc1c(Cl)cc2nc(-c3cnn4cccc(Br)c34)[nH]c2c1F	587006034	AIUPESPPCHJQSV-UHFFFAOYSA-N	383.583	4.572	0	1	GJAF	
OCc1ccc(-c2cc(Cl)cc(-c3nc4cc5c(cc4[nH]3)OCCO5)c2)cc1	587067510	DRFLIEFBKWJCQV-UHFFFAOYSA-N	392.842	4.814	0	1	GJAF	
FC(F)(F)c1ncc2nc(-c3ccc4ccc(Cl)c(Cl)c4n3)nc-2[nH]1	587083371	QLKQTIHFMNPXGK-UHFFFAOYSA-N	384.148	4.845	0	1	GJAF	
CCOc1cc(/C=C/c2nc3ccc(C(=O)OC)cc3[nH]2)ccc1OC(F)F	587130362	LBBCDIFRKKVFDP-WEVVVXLNSA-N	388.370	4.520	0	1	GJAF	
Nc1cc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)ccc1F	587139187	AKRDKBOSZHAQOM-UHFFFAOYSA-N	390.134	4.612	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Br)c(C)c1)(C1CC1)O2	587376729	JZEIFPLEYNCYIH-FQEVSTJZSA-N	386.289	4.919	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(-c3ccc(C(=O)O)cc3)c1)O2	587406361	GMGIGJROKRCANV-DEOSSOPVSA-N	387.435	4.823	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccccc1)([C@H]1CCOC(C)(C)C1)O2	587412753	OGGSBBBSUVSTCI-MHECFPHRSA-N	379.500	4.729	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccn1)(c1cc4ccccc4o1)[C@@H](C2)C3=O	587435715	IQBGNJYSUSHVDO-XDHUDOTRSA-N	383.403	4.528	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc3cc(OCC)ccc3n1)CC2=O	587488001	GCMXYBZWDVUODH-JOCHJYFZSA-N	377.440	4.998	0	1	GJAF	
C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514755	OSJFMTUBCAJHTP-UPCLLVRISA-N	399.531	4.936	0	1	GJAF	
CC1(C)CN(C(=O)OC(C)(C)C)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587516635	DMTMQHKDSIBGPQ-DEOSSOPVSA-N	399.531	4.936	0	1	GJAF	
CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587517911	XALTYSLQGNGDNR-QUCCMNQESA-N	385.504	4.689	0	1	GJAF	
COc1cccc(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587540450	ACVNVMMHXRDSJF-WIYYLYMNSA-N	382.799	4.757	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587578556	APSDSEPKHYMSRA-OFNKIYASSA-N	392.455	4.663	0	1	GJAF	
COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(C)cc(Br)cc3[nH]2)cc1	587785307	MTXALFLNVVUJJG-HUUCEWRRSA-N	385.261	4.577	0	1	GJAF	
CO[C@H](C)c1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587792184	LPIRRNHGFZPEFV-HNYWDRBLSA-N	378.285	4.919	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2sc(Cl)nc2Cl)N1	587853812	RTALQZQZKMOCOZ-XUOSJQGZSA-N	396.112	4.975	0	1	GJAF	
COc1ccc([C@@H](c2ccccc2)c2nc3cc(Br)ncc3[nH]2)cc1	587933905	ZIBSUCMNOHHNAG-LJQANCHMSA-N	394.272	4.909	0	1	GJAF	
CCC/C=C/C(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC	1857578568	WCFYNEUEYVNFKN-IZZDOVSWSA-N	393.439	4.831	0	1	GJAF	
Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)Nc2c(C)cccc2C)o1	201462114	CDXSFGVBUIYFGC-UHFFFAOYSA-N	397.496	4.572	0	3	GJAF	
CCN(CC)c1nc(Nc2cc(C)ccc2C)nc(Nc2ccccc2O)n1	1021429	YVHHPQKCJBJYSC-UHFFFAOYSA-N	378.480	4.527	0	1	GJAF	
CCc1c(C)nc(OC)c2c1[C@H](c1cc(C)cc(C)c1)O[C@@](O)(C(C)(C)C)N2	5847280	QGDDQFVRRMNWMY-REWPJTCUSA-N	384.520	4.802	0	1	GJAF	
O=C(C[C@H](c1cccs1)N1Cc2ccccc2C1=O)Nc1ccccc1F	8592204	FWRFNOZRJWJLKE-GOSISDBHSA-N	380.444	4.613	0	1	GJAF	
COc1c(O)c(C(C)=O)c(OCc2ccc(OC(F)(F)F)cc2)c2ccoc12	13682325	MHICXVXOFCMXEU-UHFFFAOYSA-N	396.317	4.827	0	1	GJAF	
O=C(O)c1ccccc1-n1ccc2cc(OCCCNc3ccccn3)ccc21	28468153	MHBUSUCWWXDLHA-UHFFFAOYSA-N	387.439	4.605	0	1	GJAF	
O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)nc2c1	28525380	BKVBJFBMQPPFBY-NTUHNPAUSA-N	398.418	4.774	0	1	GJAF	
O=C(c1cccc(CN2CC[C@@H](c3ccc(Cl)cc3)C2)c1)N1CCCCC1	28769952	QGXORMKPUWUKLI-OAQYLSRUSA-N	382.935	4.956	0	1	GJAF	
COc1cc(O)c2c(=O)cc(-c3ccccc3Cl)oc2c1CN1CCCCC1	28897109	YXSNBTMDRJLAPM-UHFFFAOYSA-N	399.874	4.814	0	1	GJAF	
N=C(N)c1ccc2cc([C@H]3C[C@H]3c3ccccc3)cc(Nc3ncccn3)c2c1	34717868	CZRSUKWCMUIVJO-VQTJNVASSA-N	379.467	4.929	0	1	GJAF	
CCN(CCCCCCCF)CCCCc1ccc(NS(C)(=O)=O)cc1	40465652	VHZZMAQDUUCEGX-UHFFFAOYSA-N	386.577	4.623	0	1	GJAF	
O=C1Oc2ccc3ccccc3c2C[C@@H]1C(=O)c1ccc(Br)cc1	40894247	VCYWIKFJNLZXOT-QGZVFWFLSA-N	381.225	4.563	0	1	GJAF	
Cc1nc2ccccc2n1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1	45350103	AVFHESCTYUCKBX-UHFFFAOYSA-N	378.453	4.530	0	1	GJAF	
CCCC(=O)Nc1cc(-c2ccccc2OC)nc(-c2ccccc2OC)n1	66103970	KOLMGJNPBKWHGS-UHFFFAOYSA-N	377.444	4.566	0	1	GJAF	
CC(C)CN(CC(C)C)C(=O)c1cnc(NCC2CC2)nc1-c1ccc(F)cc1	82141347	NAPOMHAXFOOMOD-UHFFFAOYSA-N	398.526	4.859	0	1	GJAF	
CN(C(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1F)C1CCCCC1	82151525	QJJSRCQETGQJOR-UHFFFAOYSA-N	396.510	4.678	0	1	GJAF	
Fc1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4Cc3ccccc3F)cc2)c1	100114204	GCVVQUOYUMZLSD-BKFWDETESA-N	376.450	4.572	0	1	GJAF	
CCCN(c1sc2ccccc2c1C)S(=O)(=O)c1ccc(C(=O)O)cc1	115231461	PVPPDFYEOYBGCT-UHFFFAOYSA-N	389.498	4.513	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1sc3cccc(F)c3c1Cl)NCC2	144707806	UQJSRTYDFPEINB-SFHVURJKSA-N	377.868	4.946	0	1	GJAF	
Cc1ccc(C(=O)Nc2cccc3c(Oc4cncc(C(N)=O)c4)cccc23)cc1	299819065	BEDBCQRWJHJEPB-UHFFFAOYSA-N	397.434	4.687	0	1	GJAF	
CCCCCCOc1ccc(Br)cc1-c1nc2cncnc2[nH]1	586982414	WGGNHZLCUISYDN-UHFFFAOYSA-N	375.270	4.742	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cnc4ccc(Cl)nn34)nc3ccc(O)c1c23	586987449	WIXKXYDILXXABO-UHFFFAOYSA-N	398.809	4.515	0	1	GJAF	
COc1cc2nc(C(C)(C)Oc3ccc(Br)cc3)[nH]c2cc1C	586995119	DGISIGSTSGLXPM-UHFFFAOYSA-N	375.266	4.957	0	1	GJAF	
Cc1cc2[nH]c([C@@H](C)n3nc(C(F)F)c(Cl)c3C(F)F)nc2c(C)n1	587128431	ABJUULFLQLFQBA-SSDOTTSWSA-N	375.757	4.909	0	1	GJAF	
Fc1cc(CCc2nc3cc(Br)c(F)c(F)c3[nH]2)cc(F)c1F	587138012	BNIDFWSCQRCBAD-UHFFFAOYSA-N	391.137	4.806	0	1	GJAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3c(Cl)c(Br)cnc3[nH]2)c1F	587152398	MMPOJJAENUIGSN-YUMQZZPRSA-N	384.611	4.923	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c([C@H]3C[C@H]3c3cccc(F)c3)nc2c1	587162608	XPMKHIOSWYWZBR-STQMWFEESA-N	389.224	4.522	0	1	GJAF	
CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3ccc4ncccc4c3[nH]2)c1	587204633	YIBODHRTMOWPBE-UHFFFAOYSA-N	387.443	4.628	0	1	GJAF	
C[C@]1(c2cc[nH]c3nccc2-3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350316	WZYYPCFFISEBTK-NZQKXSOJSA-N	388.398	4.634	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(F)cc(Cl)cc1Br)O2	587382389	QPMLBSKZPMPWTA-AWEZNQCLSA-N	384.632	4.839	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCOc1c(Cl)cccc12	587552425	RMUTXPYQUUQYCF-XMSQKQJNSA-N	394.810	4.685	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(C)(C)Br)N1	587669604	FLDSCWKQZPUFNG-RTHLEPHNSA-N	379.111	4.511	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3cc(Cl)ncc23)N1	587707153	UHRSSYAAWRUAAY-RBHXEPJQSA-N	394.675	4.742	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587760345	XUPRVOMMTOZSPE-JEOXALJRSA-N	394.332	4.780	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCNc3ccccc32)N1	587789942	CBCZPECJQBOQEW-HXPMCKFVSA-N	375.285	4.572	0	1	GJAF	
Cc1cc(C(=O)O)cc(C)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587829882	YPKPNQOWZDJHGM-ZMZPIMSZSA-N	392.268	4.527	0	1	GJAF	
COc1ccc(C2(c3nc4ccc(C(=O)N(C)C)cc4[nH]3)CC3(CCC3)C2)cc1	587934589	DRGPCGRUWMLVRW-UHFFFAOYSA-N	389.499	4.524	0	1	GJAF	
COc1ccc2c(c1OC)[C@]1(CCCC[C@H]1Nc1ccccc1)N(C)[C@H](C)C2	962619619	DYXZACIRFQVNAG-NYQDVAGCSA-N	380.532	4.830	0	1	GJAF	
COc1ccc2[nH]ccc(=Nc3ccc(NC(=O)c4ccc(C)cc4)c(O)c3)c2c1	1857545328	RDCJHZACVIZMRZ-UHFFFAOYSA-N	399.450	4.675	0	1	GJAF	
CC(C)=C[C@@H](O)CC(C)=CC[C@@H](O)C(C)=CCOc1ccc2ccc(=O)oc2c1	2356590013	BEXXMQMYZNOIOC-IFMALSPDSA-N	398.499	4.533	0	1	GJAF	
CC=C1[C@H]([C@@]2(C)CCCC(C)(C)C2)CC[C@H]2[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@H]12	2356596728	OPYIJBCSSUHECU-OCDHKPLMSA-N	392.536	4.990	0	1	GJAF	
CN(C[C@@H]1CCCN(CCc2ccccc2F)C1)C(=O)c1cc2ccccc2o1	12075861	NUFITHHASBWZBH-SFHVURJKSA-N	394.490	4.599	0	3	GJAF	
COc1ccc(-c2cnc3c(NC(C)=O)cc(-c4ccsc4)cn23)cc1OC	61905116	YLMMAHGXMCMMNQ-UHFFFAOYSA-N	393.468	4.705	0	3	GJAF	
COc1ccc(NC2=C(C)[C@H](c3cccnc3)N(Cc3ccccc3)C2=O)cc1	211058582	FMKPIPRLMWIGSF-HSZRJFAPSA-N	385.467	4.560	0	3	GJAF	
COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccc(F)cc1Cc1ccc(F)cc1	13651716	XJLMMGNCKFNMJO-UHFFFAOYSA-N	383.394	4.518	0	1	GJAF	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(CCO)CCO	13760072	HVEFQBBVYPUGOM-DOFZRALJSA-N	391.596	4.945	0	1	GJAF	
CC(C)NC(=N)c1ccc(-c2cc(-c3cccc(C(=N)NC(C)C)c3)no2)cc1	28643726	ABZYZOUVWMJSBU-UHFFFAOYSA-N	389.503	4.655	0	1	GJAF	
CCCCC(=O)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1	40848365	AXWMZHBBTHFMRN-UHFFFAOYSA-N	391.508	4.846	0	1	GJAF	
Cc1ccc(NC(=O)N[C@@H]2CCN(c3ccnc4cc(Cl)ccc34)C2)cc1	45302217	GMKHUBGYPASRCC-QGZVFWFLSA-N	380.879	4.597	0	1	GJAF	
CN(C)c1ccc(-c2cc3cc(OCCOCCOCCF)ccc3o2)cc1	71316470	JLLHBYAOUZOVJL-UHFFFAOYSA-N	387.451	4.547	0	1	GJAF	
O=C(N[C@H](c1ccc2ccccc2c1)C1CCNCC1)c1ccc2cnccc2c1	72179043	FSLOKKWSEZAAGP-VWLOTQADSA-N	395.506	4.859	0	1	GJAF	
COc1ccc([C@@H](C)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC	95571645	GUQCQOSQMZKFIE-CQSZACIVSA-N	382.456	4.883	0	1	GJAF	
COc1ccc(Oc2c(Cl)cnn(Cc3ccc(C(C)C)cc3)c2=O)cc1	95595233	YXFWIIROJBSUOC-UHFFFAOYSA-N	384.863	4.869	0	1	GJAF	
O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1cc(F)c(O)c(F)c1	101118747	KYYRKBVRQAKAQR-WKILWMFISA-N	389.442	4.676	0	1	GJAF	
O=C(N[C@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]12)c1cc(Cl)cc(Cl)c1	169337762	KMRBABKRORIXAL-YSSFQJQWSA-N	389.326	4.634	0	1	GJAF	
O=C1Nc2ccc(Cl)cc2[C@H](O)C1(Cc1ccccc1)Cc1ccccc1	169346074	QHNLFZFHWANYJL-NRFANRHFSA-N	377.871	4.797	0	1	GJAF	
COC(=O)c1ccc(Br)cc1-n1ccc2c3ccccc3nc-2c1	377811545	WOIYXANTVKQWBK-UHFFFAOYSA-N	381.229	4.679	0	1	GJAF	
Fc1c(F)c(F)c2[nH]c(CCNc3ccc(Br)cc3)nc2c1F	586996099	RLMWDKIBBNAAAW-UHFFFAOYSA-N	388.162	4.536	0	1	GJAF	
Fc1c(Br)ccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12	587077694	YHFNSNVQZDREHV-CYBMUJFWSA-N	394.631	4.735	0	1	GJAF	
CC[C@]1(c2cccc(O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348681	DRAMQUVZUZXBPB-JTHBVZDNSA-N	378.399	4.901	0	1	GJAF	
O=C1c2ccc(O)cc2OC2(CC(Oc3ccccc3)C2)[C@H]1c1ccc(F)cc1	587358433	YDCWEEVVYKGLKR-GJFCNDCISA-N	390.410	4.870	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CC(C)(C)c4ccc(Br)cc41)[C@@H](C2)C3=O	587416629	DPVGSKFOFJSLES-HRAATJIYSA-N	399.284	4.782	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC[C@@H]3CCCO3)cc1)CC2=O	587484937	IQFYQDLGRZABQO-JTSKRJEESA-N	382.456	4.609	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CCCOc1ccccc1	587597216	QDPPPCFCQUNGQH-CTNGQTDRSA-N	376.408	4.582	0	1	GJAF	
CCOc1ccc(-c2nn(C(=O)[C@@H](C)CC)c(=O)c3ccccc23)cc1OCC	587668792	DNBLAENYGBTUIM-HNNXBMFYSA-N	394.471	4.547	0	1	GJAF	
COC[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587696206	DMDWLGWSWNFFMT-BBATYDOGSA-N	398.703	4.666	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCCF)cc2)N1	587719695	QZKOISMFFRFOEF-BUXKBTBVSA-N	396.275	4.950	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3c(F)cc(F)cc32)N1	587738070	JVNHTZZKVXLGGG-DYBLOJMWSA-N	382.223	4.590	0	1	GJAF	
CCC[C@]1(c2ccc(N)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587749001	ZKTMPMSZBBLFNL-HXPMCKFVSA-N	377.301	4.748	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587755535	HQESEAYDYVUYJX-MLCYQJTMSA-N	380.305	4.606	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccnc2ccccc12	587862400	MPIUTBYNSSLGHM-UHFFFAOYSA-N	397.356	4.814	0	1	GJAF	
CCC[C@H](Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O	653807515	IQXVFJOGYQBIKG-MRXNPFEDSA-N	393.405	4.679	0	1	GJAF	
COc1ccc(-n2nc([C@H]3NCCc4c3sc(C)c4C)c3ccccc32)cc1	963015507	BLZBTNJHCHAYBU-JOCHJYFZSA-N	389.524	4.948	0	1	GJAF	
O=C(O)CCC[C@]1(c2ccccc2Cl)c2c(F)cccc2C[C@H]2CCCN21	963118448	ZMTDODPOSCJMFR-ZHRRBRCNSA-N	387.882	4.998	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]2(Cc1ccccc1Cl)[C@H]1CCOC1	963271935	YEGDVBIQAMKSLH-BTYIYWSLSA-N	392.326	4.622	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1cccc(OC(F)(F)C(F)F)c1	963633288	HMHFOMSNCRXZEO-VOJFVSQTSA-N	399.384	4.564	0	1	GJAF	
COc1cc(N=c2[nH]cnc3cc(-c4cccs4)sc23)cc(OC)c1OC	1857559844	ZDRDDLAPYKXFRU-UHFFFAOYSA-N	399.497	4.611	0	1	GJAF	
Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NC(C)(C)CN)c2c1	1857632544	JHUVGOQFENKBOH-UHFFFAOYSA-N	392.522	4.784	0	1	GJAF	
COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C)cc1OC	1627930	XMNMLMWPPKZDKW-UHFFFAOYSA-N	377.366	4.586	0	1	GJAF	
Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3ncc[nH]3)sc2c1	13536528	AYQFVKTZNSPOMH-UHFFFAOYSA-N	383.864	4.977	0	1	GJAF	
c1ccc(Cn2nnc3c(NC4CCCCC4)nc(-c4ccccc4)nc32)cc1	13589666	LZSCYLPKQMQRCK-UHFFFAOYSA-N	384.487	4.681	0	1	GJAF	
Cc1cc(C)cc(-c2c(OCC3CCNCC3)c3ccc(Cl)cc3[nH]c2=O)c1	26575914	LVTFEBMIANVIQR-UHFFFAOYSA-N	396.918	4.844	0	1	GJAF	
Cc1ccn(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(F)c2)n1	28568859	UAEVDNKGJAIRNV-UHFFFAOYSA-N	399.429	4.619	0	1	GJAF	
COc1cc(Cl)c(C)cc1NC(=O)c1cccc(C(C)C)c1OC(C)=O	28863468	DRLZNYCIPPIJQK-UHFFFAOYSA-N	375.852	4.958	0	1	GJAF	
O=C(O)c1c(O)c(Cc2c[nH]c3ccccc23)nc2c(C(F)(F)F)cccc12	35087189	PEJYWOFSRQOECH-UHFFFAOYSA-N	386.329	4.730	0	1	GJAF	
COc1cccc(CNc2ccc(NC(=O)Nc3ccccc3)cc2)c1OC	71282367	NZNCZIIKJAMCTP-UHFFFAOYSA-N	377.444	4.960	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1ccc(O)c(OC)c1)n2C[C@H](C)CC	82196784	NXPYRIYXPLPAPS-OAHLLOKOSA-N	397.523	4.856	0	1	GJAF	
CCCCC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O	85627713	MMXYMRDNQQZEMH-PZJWPPBQSA-N	392.536	4.909	0	1	GJAF	biogenic,in-vitro
Fc1cccc(F)c1CNC[C@H]1CCC[C@@H](CNCc2c(F)cccc2F)C1	95589598	XWNXFSUMDKRIOJ-IYBDPMFKSA-N	394.456	4.929	0	1	GJAF	
CC(C)OC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(Cl)c(Cl)c1)CN32	100912780	YAFWAMJYNVYDSO-UDHIPODWSA-N	380.315	4.811	0	1	GJAF	
CCCNC(=O)c1c(NC(=O)C23C[C@@H]4CC2C[C@H](C4)C3)sc2c1CCCC2	101500786	TZRPPFLLPYYBGD-HLSIKXJKSA-N	386.561	4.532	0	1	GJAF	
O=C(NC(=S)Nc1ccc(Br)c2ccccc12)c1ccccc1	103220234	CXCWZYFGFKOMAO-UHFFFAOYSA-N	385.286	4.729	0	1	GJAF	
O=C(Nc1nnc(Sc2ccc(Br)cc2)s1)c1ccccc1	103272507	COWVHMQGNJVINR-UHFFFAOYSA-N	392.303	4.704	0	1	GJAF	
COc1nc(-c2ccccc2Cl)cc2nc(-c3cnn(C(C)(C)C)c3)[nH]c12	145761041	VQZSALFKKGSHOO-UHFFFAOYSA-N	381.867	4.905	0	1	GJAF	
O=C(c1ccccc1)N(C1CC1)[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	169324216	ADBSQKLNNOCVSK-XXBNENTESA-N	385.511	4.534	0	1	GJAF	
COc1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)c(OC)c2OC)cc1OC	299851602	HCPYZIVVDCDPMS-UHFFFAOYSA-N	394.423	4.753	0	1	GJAF	
COc1ccc([C@H]2C=CC[C@@H](CCO)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	299869180	UDWFVNZABQAVKO-LSRZYVKLSA-N	398.499	4.547	0	1	GJAF	
CCCOc1cc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2cc1Br	586906100	JDDFINSUWKWTGW-MHWRWJLKSA-N	399.244	4.783	0	1	GJAF	
CC[C@H]1OCCC[C@H]1c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1	586914102	UJXWMULBDVBAPM-RHSMWYFYSA-N	397.450	4.905	0	1	GJAF	
Oc1cc(-c2ccc3c(c2)OCO3)cc(-c2nc3ccc4ncccc4c3[nH]2)c1	586914461	NHFUFLZCBJQSJI-UHFFFAOYSA-N	381.391	4.879	0	1	GJAF	
FC(F)(F)Oc1ccc2nc(-c3ccnc(Br)c3Cl)[nH]c2c1	587005762	QSUXVRRXVJRDNZ-UHFFFAOYSA-N	392.562	4.939	0	1	GJAF	
CC(C)(C)OC(=O)Nc1snnc1-c1nc2c(Cl)cc(Cl)cc2[nH]1	587037984	BPRZKZHLGFJLMD-UHFFFAOYSA-N	386.264	4.735	0	1	GJAF	
Clc1cccc(Cl)c1[C@@H]1C[C@@H]1c1nc2nc(Br)c[nH]c-2n1	587050625	PXKGEDVPDJMOME-RQJHMYQMSA-N	384.064	4.645	0	1	GJAF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc3c(cc2[nH]1)OCCCO3	587076663	YEXXAGHZQVOWEZ-UHFFFAOYSA-N	380.835	4.539	0	1	GJAF	
Cc1c(Br)cnc2[nH]c(-c3ccc(Br)cc3F)nc12	587143145	XVPVMABGIWAIOS-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
Cc1c(Br)cnc2nc(-c3ccc(CNCc4ccco4)cc3)[nH]c12	587232364	RJLSNQTVWMVJLC-UHFFFAOYSA-N	397.276	4.579	0	1	GJAF	
C[C@]1(C[C@H]2CCCCC2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587352251	MGSRGALQZNLZAM-YCASGBEESA-N	382.431	4.798	0	1	GJAF	
COc1ccsc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587372597	FLYMFJXDNWGIQC-WIYYLYMNSA-N	384.428	4.876	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(Cc3cccnc3)c1C)CC2=O	587470843	MOBVCJVIPGUFDL-QHCPKHFHSA-N	390.483	4.913	0	1	GJAF	
Cc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnc1Cl	587551486	FWMARKLSIGJIBG-LAUBAEHRSA-N	381.815	4.626	0	1	GJAF	
CC[C@]1(c2cc(F)ccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587556524	JWRHYGZTRMJYDO-DENIHFKCSA-N	382.362	4.938	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCc1cc(F)ccc12	587571589	QPUHPXKRJZQLNE-REWPJTCUSA-N	376.383	4.725	0	1	GJAF	
CCOc1c(OC)cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587594765	ITVXCRNNMFLXNH-WMZHIEFXSA-N	392.407	4.502	0	1	GJAF	
COc1cccc(F)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587716090	DJNDYSPQUTVWON-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(C(F)(F)F)s2)N1	587722286	SANAYOFWIISDNO-SREIQFSDSA-N	395.219	4.687	0	1	GJAF	
Cc1ccc2c(c1C)[C@]1(CCO2)N[C@H](C)Cc2cc(Br)c(F)cc21	587833176	FSPSZBAXHUMWNO-MPBGBICISA-N	390.296	4.765	0	1	GJAF	
O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4cc(OC(F)(F)F)c(Cl)cc4[nH]1)(C3)C2	587968980	KFQLPHSSEFZBAI-JIIRDLKHSA-N	384.785	4.762	0	1	GJAF	
Cc1cn(CCC(=O)O)c(C)c1[C@]1(C)NCCc2cccc(-c3ccccc3)c21	962673057	VTBJUKUFYCNRCT-VWLOTQADSA-N	388.511	4.656	0	1	GJAF	
Fc1ccc([C@@]2([C@H]3CCCNC3)c3ccsc3CCN2Cc2ccco2)cc1	962708520	IYCOOSHNONEENE-FDDCHVKYSA-N	396.531	4.782	0	1	GJAF	
CC(C)c1ccc(C(=O)C[C@]2(C(F)(F)F)NCCc3ccc(O)cc32)cc1	963350717	CWVIIFUXKMOWOI-FQEVSTJZSA-N	377.406	4.692	0	1	GJAF	
Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)[C@@H](C)C[C@H]([C@@H]2C[C@H]3CC[C@H]2C3)C[C@H]1C	963492667	SPMBRPZVSIPWBX-LIFYQVMJSA-N	397.559	4.613	0	1	GJAF	
CC1(C)C(=O)N([C@H](c2ccccc2)C(F)F)c2nc(Nc3ccccc3)ncc21	1772575947	HUHRXBBSMSZINZ-QGZVFWFLSA-N	394.425	4.851	0	1	GJAF	
CN(C)C1C=CC(=C2C=CN(CC(=O)c3ccc(Cl)c(Cl)c3)C=C2)C=C1	2356825549	HECQCDHPIAEJSO-UHFFFAOYSA-N	387.310	4.872	0	1	GJAF	
CC[C@@H](CO)Oc1cc(NCc2ccccc2)c2ncn(C3CCCC3)c2c1	49088500	WGXYUMXKMNTQPP-IBGZPJMESA-N	379.504	4.913	0	3	GJAF	
CC(=O)c1cccc(-c2ccnc3c2C[C@H](C(=O)Nc2ccc(Cl)cc2)O3)c1	61904725	BSHNMJJNPQJPFC-HXUWFJFHSA-N	392.842	4.547	0	3	GJAF	
CCCCN(C)C(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1	6875842	PBGZFRCPCBGRBJ-SFTDATJTSA-N	398.572	4.943	0	1	GJAF	
CCCCOC(=O)Nc1ccc2ccn(Cc3ccc(C(=O)O)cc3OC)c2c1	13650695	RJNPUYBXRKXKNE-UHFFFAOYSA-N	396.443	4.745	0	1	GJAF	
Cc1nc(Cl)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	13814644	VORNGVYSIPQDMN-UHFFFAOYSA-N	383.679	4.728	0	1	GJAF	
O=C(c1ccccc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1	14946240	SYELRJXTXFXGKK-UHFFFAOYSA-N	382.463	4.594	0	1	GJAF	
Cc1c(F)c(Oc2cccc(CN)c2)cc(Oc2cccc(C(=N)N)c2)c1F	27306427	VPUTUVHMDQSNDQ-UHFFFAOYSA-N	383.398	4.601	0	1	GJAF	
O=C(NCc1cccc(Cc2c[nH]cn2)c1)Nc1cc(Cl)cc(Cl)c1	28010557	QUOASOAQGXMMGR-UHFFFAOYSA-N	375.259	4.629	0	1	GJAF	
CCCCCCOc1cc(Cl)c(C(=O)CCN2CCOCC2)c(Cl)c1	43061079	PURXFLQAQMOSTM-UHFFFAOYSA-N	388.335	4.858	0	1	GJAF	
CC[C@H](C)Nc1nc(Oc2ccc(OC)cc2)nc(N(C)C2CCCCC2)n1	82066589	WRQHTPKPTKJGAL-HNNXBMFYSA-N	385.512	4.652	0	1	GJAF	
Cc1cccc(-c2nc(NCC3CC3)ncc2C(=O)NCC2CCCCC2)c1	82145203	GWNJTETUVCSCID-UHFFFAOYSA-N	378.520	4.584	0	1	GJAF	
Cc1cccc(-c2nc(NCCOc3ccccc3)ncc2-c2ncc(C)o2)c1	82219855	LNFFOSJVQZYTHZ-UHFFFAOYSA-N	386.455	4.906	0	1	GJAF	
Cc1oc2c3c(ccc2c(=O)c1C)OC[C@H]1[C@@H]3N(Cc2ccccc2)OC1(C)C	96924222	RRYIITOXXCFPAY-RXVVDRJESA-N	391.467	4.686	0	1	GJAF	
Cc1cc(=O)oc2cc(Oc3ccc(NC(=O)/C=C/c4ccccc4)cn3)ccc12	98082396	UVCXLGMGVLIWFT-YRNVUSSQSA-N	398.418	4.941	0	1	GJAF	
CC(=O)Oc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1	145339343	ZLYCYSWLGCTNHX-UHFFFAOYSA-N	378.211	4.620	0	1	GJAF	
COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@H]2c2ccc(C)s2)C[C@@H]1C	169293424	JCYBJFBDNUIFMQ-AHYKXKOGSA-N	382.485	4.937	0	1	GJAF	
Oc1c2c(c(O)n1-c1ccc(Br)c(C(F)(F)F)c1)[C@H]1C=C[C@@H]2C1	169718618	ZRBYRPXVFACGKJ-OCAPTIKFSA-N	386.167	4.811	0	1	GJAF	
CC/C(Br)=C\C=C\[C@@H]1C[C@H]2O[C@H](C=C=CBr)C[C@H]2O1	197177854	UEQYOOYTFGFGQB-RMJMCFQMSA-N	390.115	4.610	0	1	GJAF	
C[C@](CC(=O)O)(NC(=O)c1cccc(-c2ccccc2Cl)n1)c1ccccc1	223473321	UUVHSBZITODXBS-JOCHJYFZSA-N	394.858	4.522	0	1	GJAF	
Cc1cc(NC(=O)NC2CCCCC2)ccc1N1CC[C@H](N2CCC[C@H]2C)C1	261178425	VMHFMQVWQIGSIQ-NQIIRXRSSA-N	384.568	4.512	0	1	GJAF	
Cc1c(-c2nc3c(Cl)cc(Br)cc3[nH]2)oc2c1[C@H](O)CCC2	586904706	ABOYVQMXQVQCAI-LLVKDONJSA-N	381.657	4.917	0	1	GJAF	
O=C(O)Cc1c(-c2ccc(F)cc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586987127	AKKHFWUIZCXQRI-UHFFFAOYSA-N	399.377	4.585	0	1	GJAF	
Cc1cccc(NC(=O)Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586987712	RIBMTBSMLVCBDP-UHFFFAOYSA-N	394.430	4.641	0	1	GJAF	
FC1(F)Oc2cc3nc(-c4ccccc4OCc4cscn4)[nH]c3cc2O1	587029338	ONWURFJDDBVTNY-UHFFFAOYSA-N	387.367	4.587	0	1	GJAF	
Cc1c(-c2nc3cc(Cl)cc(F)c3[nH]2)nnn1Cc1ccc(Cl)cc1	587074329	SIRPCHIFOLCVMR-UHFFFAOYSA-N	376.222	4.624	0	1	GJAF	
CCOC(=O)[C@H]1Cc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)C[C@@H]1C	587098475	SMZUVBWPODJNCG-KSSFIOAISA-N	385.463	4.669	0	1	GJAF	
CCOC(=O)Cc1c(-c2ccccc2Br)nc2cccc3c2c1CC3	587207954	JHXBMYRLJWDHKD-UHFFFAOYSA-N	396.284	4.869	0	1	GJAF	
COC(=O)Nc1ccc(-c2nc3c(Cl)cc(Br)cc3[nH]2)cc1	587243098	FNSRTIXDKQXPTF-UHFFFAOYSA-N	380.629	4.824	0	1	GJAF	
CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Cl)c1OCC	587375335	LDGQBQZZNGWDSR-KRWDZBQOSA-N	375.852	4.735	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(SCC(F)F)cc1)[C@@H](C2)C3=O	587423866	VTHSATZRSJOULS-YWZLYKJASA-N	376.424	4.715	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cccc(F)c1F)[C@@H](C2)C3=O	587425990	JLLMSLYSCLUMTA-SBUREZEXSA-N	378.374	4.665	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(OCCC(C)C)c1)[C@@H](C2)C3=O	587442561	QVSPWFGNIMSGCW-GAJHUEQPSA-N	382.456	4.617	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(O)cc1Br)CC2=O	587455932	HWCNBKDPEGURIJ-IBGZPJMESA-N	391.261	4.693	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2NC(=O)c2ccccc21	587481722	HGOBHLUMWRJMMC-VWLOTQADSA-N	399.446	4.819	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccc(C)cc1C)CC2=O	587488413	IVRXMVZSEJAFRZ-HSZRJFAPSA-N	382.456	4.687	0	1	GJAF	
C[C@]1(CC(=O)NCc2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587504507	WRVDYNPTXSXSDU-HSZRJFAPSA-N	397.902	4.649	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(-c2cnccn2)c1	587584877	ATOCPMXIUHNICA-URXFXBBRSA-N	396.402	4.552	0	1	GJAF	
CC(C)(C)[C@]1(Cc2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587586536	ISSWXUDBVNGJPR-HYBUGGRVSA-N	389.451	4.776	0	1	GJAF	
CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC	587595673	LTNLITBWLFQUAN-NZQKXSOJSA-N	392.407	4.502	0	1	GJAF	
CC[C@@]1(c2ccc3c(c2)CCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587606821	FBZFYUZNLHEMSZ-QPPBQGQZSA-N	388.419	4.594	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cc[nH]n2)s1	587613446	OWALWDRCGZIIQC-WIYYLYMNSA-N	390.420	4.547	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc(C(F)(F)F)cs2)N1	587711128	GEFVEUGRWJDCJJ-PWCHPLFNSA-N	395.219	4.687	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncc(C(F)(F)F)s2)N1	587719644	LLITZIUIXOAFNO-QTTZVWFDSA-N	395.219	4.687	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3cccnc3cc2F)N1	587730385	IPSIEFMRPXZFPA-DGIBIBHMSA-N	389.243	4.899	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@@H]2c2cccnc2)N1	587776143	BFRNRWOKRSIQFQ-PEELUZDISA-N	375.285	4.680	0	1	GJAF	
COc1ccc(CC[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587804168	ADLMLQKZXFMSIW-RNODOKPDSA-N	392.312	4.979	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CSCc3ccccc32)N1	587854762	GTVQZYDIZSUGGM-BBATYDOGSA-N	378.310	4.613	0	1	GJAF	
CCCCCCO/C(O)=C1\C(C)=NC(=S)N[C@H]1c1ccccc1OCC	617981661	APTRSNKPKJVWNM-GHNGSUTGSA-N	376.522	4.842	0	1	GJAF	
CC(C)CN1C(=O)C(Cl)=C(Cl)/C1=C\c1ccc(Br)cc1	653733732	WNERFNDIHPEABR-KPKJPENVSA-N	375.093	4.977	0	1	GJAF	
Cc1cc(OCc2cn(Cc3ccc(Br)cc3)nn2)ccc1Cl	653795173	UTXRWEWBUMVNQW-UHFFFAOYSA-N	392.684	4.630	0	1	GJAF	
Cc1ccc(Cn2cc([C@@H]3NCCc4c(C(=O)O)cccc43)c3ccccc32)cc1	963119223	DCDDUOKNTYMKMV-RUZDIDTESA-N	396.490	4.931	0	1	GJAF	
c1ccc(COc2ccc3[nH]c4c(c3c2)CCN[C@@]42CCOC3(CCC3)C2)cc1	963818117	QOGMEIGQMHPEHN-RUZDIDTESA-N	388.511	4.821	0	1	GJAF	
Cc1n[nH]c(C)c1-c1cc(-c2c(C)noc2C)cc2nc([C@H]3CC3(F)F)[nH]c12	1772615264	JNVBHNSZQLRLBF-CQSZACIVSA-N	383.402	4.964	0	1	GJAF	
C[C@H](CCO)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(COC(=O)CC(=O)O)=CCC[C@@H]21	2356472257	PGXFZKIQDJVCQY-NYAMOGKDSA-N	394.552	4.582	0	1	GJAF	
CC(C)(C)CC(=O)Nc1nc([C@@H](N)Cc2ccc(C(F)(F)F)cc2)cs1	61905086	SJOBNRBUJICZTF-ZDUSSCGKSA-N	385.455	4.779	0	3	GJAF	
C[C@@H]1[C@@H]2Cc3cc(Br)c(O)cc3[C@@]1(C)CCN2Cc1ccccc1	13742455	NSACQIZSURMXBW-RFVSGWPVSA-N	386.333	4.879	0	1	GJAF	
CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)cc4)nc3c2)ccn1	14965290	MSLRCTIJTGCYGK-UHFFFAOYSA-N	394.818	4.772	0	1	GJAF	
CCCN(CCC)C[C@]1(N(CCC)CCC)COc2cccc(OC)c2C1	26018753	IVNWUIYPKNHGSZ-QHCPKHFHSA-N	376.585	4.613	0	1	GJAF	
Oc1ccc(-c2ccc(F)cc2F)cc1-c1nnc(S)n1-c1ccccc1	28712830	FMZRVAWPQMDTNK-UHFFFAOYSA-N	381.407	4.874	0	1	GJAF	
COc1cc(NC(=O)c2cc3c4c(c2)CCCC4(C)CCC3)ccc1C(=O)O	96907127	OLQZNXAMNDLMLA-UHFFFAOYSA-N	379.456	4.576	0	1	GJAF	
COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)c(OC)c1	103225140	RYIPFFFNGKQOMG-UHFFFAOYSA-N	390.439	4.931	0	1	GJAF	
Cc1ccc([C@H](C)N2CCC3(CCC4(CC3)OCC(C)(C)CO4)OC2=O)cc1	142703631	XOIFXDPMUCNNDK-SFHVURJKSA-N	387.520	4.980	0	1	GJAF	
CCCCN[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	169302291	NRVOZDBJSWCLRP-RATPHXETSA-N	391.640	4.755	0	1	GJAF	
CCC[C@@H](C)COc1ccc([C@H](CO)NC(=O)N(CC)Cc2ccccc2)cc1	299869888	VOMVMNHXCDLDMT-XXBNENTESA-N	398.547	4.767	0	1	GJAF	
CCC[C@@H](NC(=O)c1ccccn1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1	473107200	HYEZAIIGRMBBII-GOSISDBHSA-N	395.894	4.848	0	1	GJAF	
CC[C@@]1(C)C[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	586891496	RITMJFHDAZAVID-KXBFYZLASA-N	389.908	4.921	0	1	GJAF	
Cc1ccc(C(=O)O)cc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586990658	NCRJCCKHYKDLDN-UHFFFAOYSA-N	381.387	4.825	0	1	GJAF	
FC(F)(F)c1ccc2[nH]c(-c3cccn4c(Br)cnc34)nc2c1	587006617	JXWYJABBKBFKLL-UHFFFAOYSA-N	381.155	4.659	0	1	GJAF	
COc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)nc1OC	587098409	UVKFPGLQDVOBAO-UHFFFAOYSA-N	382.419	4.834	0	1	GJAF	
CC(C)(Br)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587321040	HWGDYTYLKUSUGB-LPHOPBHVSA-N	393.252	4.822	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@H]2c2ccccn2)[C@H]1c1ccc(F)cc1	587334071	DNVBKZDEVWEJFY-APTRMMRNSA-N	389.426	4.992	0	1	GJAF	
Cc1c[nH]c2c1[C@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587343402	BVRSYFIMFSOCNG-GGAORHGYSA-N	377.415	4.759	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](Cc1ccccc1)([C@H]1CCOC(C)(C)C1)[C@@H](C2)C3=O	587455069	IGCLATPFCZLFBE-KHOMTPLRSA-N	392.495	4.629	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)c(O)c1)CC2=O	587457419	ZATWLSIVPKYODD-KRWDZBQOSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c3ccnc-3[nH]cc1C(F)(F)F)CC2=O	587463421	ACWKFEQQXQLPBB-INIZCTEOSA-N	390.361	4.898	0	1	GJAF	
O=C1C[C@@]2(CCOc3c(Br)cccc32)Oc2c1ccc1c2CCCC1	587496687	JTTSBTLQCFKAMT-OAQYLSRUSA-N	399.284	4.971	0	1	GJAF	
CCOC(=O)[C@@H]1C[C@H](C(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587527907	ZLVNANVXXDZBBF-VWQFJMCTSA-N	384.516	4.905	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12Cc1cccc(Cl)c1C2	587552247	PCEIFNRFMOPYNE-SIKLNZKXSA-N	378.811	4.545	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2cc(Cl)ncc12	587553760	VSBOTGPVGWCCPM-RXVVDRJESA-N	392.798	4.625	0	1	GJAF	
Cc1ccc2ncccc2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587588889	UZQWOKWAWOCQQZ-XUZZJYLKSA-N	383.403	4.952	0	1	GJAF	
CC(C)c1cc(O)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587607876	IQLPZHKLCAGGMF-REWPJTCUSA-N	376.408	4.924	0	1	GJAF	
CC(C)(C)OC(=O)Nc1c(-c2ccccc2)[nH]c2ccc(S(C)(=O)=O)cc12	587650688	RFOFXSSPDTVOKY-UHFFFAOYSA-N	386.473	4.585	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccoc2Br)N1	587683212	OFAXTBFNILOZFU-CPFSXVBKSA-N	389.062	4.567	0	1	GJAF	
COc1ccc(Cl)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587700637	ZPPBWMHLDZYVAU-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cn(C)c3ccccc23)N1	587758097	PJFAFYBHRKZGJT-MPBGBICISA-N	387.296	4.878	0	1	GJAF	
CCC[C@@H](C)CN1CCC2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12	587766568	GUWHAYCSTKYPOR-HUUCEWRRSA-N	397.376	4.850	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OC(C)(C)C)n2)N1	587767477	BBACVMRTUSCFMB-VOJFVSQTSA-N	393.300	4.784	0	1	GJAF	
Cc1cc(C)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587770112	PDRIQNUGVMSZTI-BUXKBTBVSA-N	377.301	4.706	0	1	GJAF	
CCOc1ccccc1-c1cccc(-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)c1	587779896	JCRMUYYXDAWNNO-UHFFFAOYSA-N	385.467	4.997	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(/C=C\c2ccc(C=O)cc2)N1	587815359	LVXZLQCZUPATAO-BNXIHZENSA-N	388.280	4.864	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ncc(C)cc1Br	587869384	INDLJJGOCCIELH-UHFFFAOYSA-N	376.229	4.543	0	1	GJAF	
CC(C)CCOc1cc2nc(C[C@@H]3CCC(=O)[C@@H]3C)[nH]c2cc1Br	587963563	OQOBNZCFCIDBSD-OLZOCXBDSA-N	393.325	4.908	0	1	GJAF	
CCCCCCC(=O)Nc1ccc2c(c1)[nH]c(=N)n2CCCc1ccccc1	1857536955	WCDBDJWGQLRRFI-UHFFFAOYSA-N	378.520	4.991	0	1	GJAF	
Cc1ccc(C(=O)Cn2cc(Cn3c4ccccc4c4ccccc43)nn2)cc1	1857560003	ZKPRQZBJSXWCLK-UHFFFAOYSA-N	380.451	4.626	0	1	GJAF	
O=C(N[C@@H](Cc1ccccc1)Cn1ccnc1)c1ccc(-c2ccccc2)cc1F	1857572200	RVRCIJIYAOWHAN-QFIPXVFZSA-N	399.469	4.731	0	1	GJAF	
O=C(NC1CCCCCC1)c1ccc(C[S@@](=O)Cc2ccccc2Cl)o1	6895831	BMWBDLBWTWPWJT-AREMUKBSSA-N	393.936	4.835	0	3	GJAF	
COc1ccc(OC(F)(F)F)cc1C[C@@]1(C)C(=O)Nc2cccc(Cl)c21	61904201	RLLVMTPCSZCBHP-QGZVFWFLSA-N	385.769	4.700	0	3	GJAF	
COc1ccc(-c2noc(-c3ccc(Cl)cc3F)c2C(=O)NC(C)C)cc1	774404	BLRMEEIKXGRYMO-UHFFFAOYSA-N	388.826	4.948	0	1	GJAF	
Cc1cc(C[C@@H]2SC(=O)NC2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1	1494323	KTSOVZUQNVBSCB-SFHVURJKSA-N	385.485	4.819	0	1	GJAF	
CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)NC2CCCCC2)cc1	13673609	KZNKDZFOFKKZEW-UHFFFAOYSA-N	395.532	4.957	0	1	GJAF	
Cc1cc(C)nc(N(C)c2ccc(C(C)C)cc2I)n1	13794667	ZHKMPZIOTNOMOD-UHFFFAOYSA-N	381.261	4.589	0	1	GJAF	
CN1C(=O)CCc2ccc(Sc3cc([C@@]4(C)COC(C)(C)O4)cs3)cc21	27309431	HEFRGZXCFVAFAY-HXUWFJFHSA-N	389.542	4.806	0	1	GJAF	
FC(F)(F)Oc1ccc(C2=N[C@@H](c3cccc(Cl)c3)CN2)cc1Cl	28948581	YSVGUVAAWFHBTN-CYBMUJFWSA-N	375.177	4.983	0	1	GJAF	
COc1ccc(-n2cc(-c3ccc(OC)c(OC)c3)[nH]c2=S)cc1Cl	29038195	ZCSHQSVJHFMQGA-UHFFFAOYSA-N	376.865	4.881	0	1	GJAF	
CCC(C(=O)Nc1ccccc1Br)(C(F)(F)F)C(F)(F)F	59942254	ZUVITTOENFSSDW-UHFFFAOYSA-N	378.110	4.909	0	1	GJAF	biogenic
O=C1COc2ccc(-c3[nH]c(-c4ccc(F)cc4)nc3-c3ccccc3)cc2N1	72119946	DRELWHPZGZFAAN-UHFFFAOYSA-N	385.398	4.881	0	1	GJAF	
CN(C(=O)c1cnc(NCc2ccccc2)nc1-c1ccco1)C1CCCCC1	82142677	RMUPLGUPUHTHQN-UHFFFAOYSA-N	390.487	4.753	0	1	GJAF	
Cn1cc([C@@H](C(=O)c2ccccc2)[C@@H]2C(=O)Nc3ccccc32)c2ccccc21	102907221	MEJJUXBGNDCWPO-DHIUTWEWSA-N	380.447	4.881	0	1	GJAF	
Nc1ccccc1NC(=O)CCCCCNC(=O)c1cc(Cl)cc(Cl)c1	117590130	PADDBYURRBAMAO-UHFFFAOYSA-N	394.302	4.505	0	1	GJAF	
COc1cccc(OC)c1[C@H]1C[C@@H](C)C(=O)N1Cc1cccc(OC(C)C)c1	166992776	CUHWSDROJUVQOG-VQIMIIECSA-N	383.488	4.601	0	1	GJAF	
COC(=O)c1noc(C)c1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587097618	RRLXNKXYOBCGSR-UHFFFAOYSA-N	384.391	4.505	0	1	GJAF	
CCOc1ccc(OCc2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)cc1	587411468	JLHWIXNWCXQXMK-JOCHJYFZSA-N	393.439	4.854	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(NC(=O)OC(C)(C)C)nc1)CC2=O	587469709	JWJCCJPXFOZEIX-GOSISDBHSA-N	398.459	4.793	0	1	GJAF	
CC[C@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587553415	AVGFNCVZWODKGX-DENIHFKCSA-N	382.362	4.938	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCc1ccc(F)cc12	587572894	XIQPMFHFYNAAPM-OFNKIYASSA-N	376.383	4.725	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccn(Cc2ccccc2)c1	587580368	XJVUXPZWNZDPEG-DHLKQENFSA-N	397.430	4.945	0	1	GJAF	
Cc1c[nH]c2c1[C@]1(CC(C)(C)C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589374	ODXJVVKJAGHERC-RDPSFJRHSA-N	389.451	4.858	0	1	GJAF	
CC(C)c1cc(O)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587605928	BUPODIHWWWUYQQ-NZQKXSOJSA-N	376.408	4.924	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(F)(F)F)cn2)N1	587711565	HQLSUJSHZCWNMZ-ANRSDYALSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(N(C)C)CC(C)(C)C2)N1	587757919	VLBPUUAZKBJZPL-BUXKBTBVSA-N	381.333	4.583	0	1	GJAF	
CC(C)[C@@]1(c2ccsc2N)N[C@@H](C)Cc2cc(Br)c(F)cc21	587843309	IJTWWUIGDNTRSU-BTDLBPIBSA-N	383.330	4.666	0	1	GJAF	
Nc1c(Cl)c(Cl)nc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)c1Cl	587874374	XQWPPGPNSFEUKW-UHFFFAOYSA-N	399.596	4.421	0	1	GJAF	
CC(C)(C)c1ccc(-c2cc(O)n(-c3n[nH]c(-c4ccccc4F)n3)c2O)cc1	587946225	SFUBARDDKQUPIV-UHFFFAOYSA-N	392.434	4.777	0	1	GJAF	
COc1ccc2c(c1OC)[C@]1(CCCC[C@H]1Nc1ccccc1)N(C)[C@@H](C)C2	962619622	DYXZACIRFQVNAG-XVWGUNQUSA-N	380.532	4.830	0	1	GJAF	
Cc1nn(C)c(Oc2ccccc2)c1[C@H]1c2c(F)cccc2C[C@@H]2CCCN21	963098495	IDZVYLACSSTEKA-JTSKRJEESA-N	377.463	4.770	0	1	GJAF	
CCCCCCNC(=O)Cn1nc(C(F)(F)F)c2c(C)c3ccccc3nc21	1772607704	DWERGZZNQIYATG-UHFFFAOYSA-N	392.425	4.608	0	1	GJAF	
CCN(CC)CCCCOc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC	1772647647	ZEAQJQXLHTVQCH-JQIJEIRASA-N	396.531	4.848	0	1	GJAF	
CCCc1nn(C)c2c(NCCc3ccccc3)nc(/C=C/c3ccco3)nc12	1857595737	LMNXIMVYUWKPLG-OUKQBFOZSA-N	387.487	4.734	0	1	GJAF	
COC(=O)c1ccc2c(c1)C[C@]1(O2)[C@@H](C)CC[C@@H](OC(=O)CC(C)C)C1(C)C	2356610457	KWSVMEHTFOXRLY-YWBKXGLFSA-N	388.504	4.561	0	1	GJAF	
COC(=O)C[C@]1(C)CC[C@]2(O1)C(COC(C)=O)=CC[C@H]1C(C)(C)CCC[C@]12C	2356649711	WQJABVVGZPWTBS-IITNATTFSA-N	392.536	4.583	0	1	GJAF	
Cc1ccc(NC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3C)o2)cc1C	201462161	VBMSTBKYHUHVCV-UHFFFAOYSA-N	397.496	4.572	0	3	GJAF	
CC[C@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(Cl)cc1F	775807	HVNPWNQEYUKHIW-NHYWBVRUSA-N	396.890	4.568	0	1	GJAF	
Cc1ccc(CN2[C@H]3CCC[C@@H]2CC(NC(=O)Nc2cccc(F)c2)C3)cc1	4887983	CYWSUVZPOIZCRQ-FRIKZZABSA-N	381.495	4.841	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@H](NCc1ccccc1)CC1(CCCCC1)O2	5070895	FHMYFFCSKQLAAC-OAQYLSRUSA-N	378.516	4.705	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](CCn2c(-c3ccc(F)cc3)ccc2C2CCCCC2)O1	26836770	CQLCSKXQNGSOLY-WOJBJXKFSA-N	385.479	4.799	0	1	GJAF	
CCCCCn1cc(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccc(F)cc21	40431001	YHGUWSTYRLHMRJ-MRXNPFEDSA-N	380.463	4.822	0	1	GJAF	
Nc1ccccc1NC(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1	40899866	DQFRDHUEKZZVRV-UHFFFAOYSA-N	386.499	4.514	0	1	GJAF	
Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccccc2)cc1	72125034	YBIRRCDHZRONGY-UHFFFAOYSA-N	375.453	4.515	0	1	GJAF	
COc1ccc([C@@]2(c3cc(C(C)(C)C)ccc3O)C(=O)Nc3ccccc32)cc1	96937499	WIERJMIZOIZULH-RUZDIDTESA-N	387.479	4.985	0	1	GJAF	
C[C@H](C(=O)Nc1ccc([C@@H]2CCCNC2)cc1)c1cccc(OC(F)(F)F)c1	117725517	ARNXGGGEIAZNOF-WMLDXEAASA-N	392.421	4.794	0	1	GJAF	
Brc1cnc(NCc2ccccc2)c(-c2nc3ccccc3[nH]2)c1	587001334	WGEQMKKPSFHOBL-UHFFFAOYSA-N	379.261	5.000	0	1	GJAF	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(C(F)(F)F)cccc2[nH]1	587148039	YKJLAZQMCXMASD-UHFFFAOYSA-N	378.304	4.927	0	1	GJAF	
CNc1cccc(-c2cccc(-c3nc4ccc(OCCN(C)C)cc4[nH]3)c2)c1	587233946	XQFPNXCVEZRMES-UHFFFAOYSA-N	386.499	4.879	0	1	GJAF	
C[C@]1(c2cc[nH]c3nccc2-3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350311	WZYYPCFFISEBTK-NFBKMPQASA-N	388.398	4.634	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3ccccc3OC2)[C@@H]1c1ccc(F)cc1	587355072	CHJKJOGGBZOZSQ-ISKFKSNPSA-N	390.410	4.654	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CC)(c1ccc3c(c1)cc(O)n3C)CC2=O	587474723	HDYYEGCMPIADBJ-QHCPKHFHSA-N	379.456	4.813	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(-c3ccc(OC)cc3)on1)CC2=O	587481627	HADNRPRQEKQDGO-NRFANRHFSA-N	379.412	4.715	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc3c(cc1OCC)C[C@H](C)O3)CC2=O	587482253	DJQMLLKYADTNLN-WHEQGISXSA-N	382.456	4.773	0	1	GJAF	
O=C1C[C@@H](c2cc3c(cc2OC(F)F)OCO3)Oc2c1ccc1c2CCCC1	587502104	CUIYTWLRAQOHBI-INIZCTEOSA-N	388.366	4.602	0	1	GJAF	
O=C1C[C@H](C(=O)c2ccc(Br)cc2)Oc2c1ccc1c2CCCC1	587506232	WWNVEKNOEGZAQA-GOSISDBHSA-N	385.257	4.545	0	1	GJAF	
CN(C)c1cccc(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587541013	CVNSNWVKBUWDHL-SIKLNZKXSA-N	395.842	4.815	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)cc2c1OCC2	587551078	CTNLESBSOAVOAB-PGRDOPGGSA-N	394.810	4.683	0	1	GJAF	
C[C@@]1(c2nccc3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589633	WGDIHEZTTWXYCU-GBXCKJPGSA-N	383.403	4.817	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1nc2ccc(Cl)cc2o1	587656153	BKQRMGWQRICOPD-UHFFFAOYSA-N	391.789	4.986	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Cl)cc2C(=O)O)N1	587693449	DHAOBKXKWVZDHM-PWJLMRLQSA-N	398.659	4.563	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3CCCC(=O)[C@]3(C)CC2)N1	587816737	CJDHAUMJRXKPSD-BYYRLHKVSA-N	392.312	4.797	0	1	GJAF	
CCc1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587823577	VEBXMMLNIXAGJZ-NSPYISDASA-N	378.285	4.654	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C(C)(C)O)cc2)N1	587829789	YBZOLELXODCCNL-FKIZINRSSA-N	392.312	4.613	0	1	GJAF	
CC(=O)[C@]1(CC(C)C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3	961792591	ZGIIBRJUMXPBSO-HSZRJFAPSA-N	386.536	4.668	0	1	GJAF	
CCC[C@]1(CCCCCCC(=O)O)NCCc2cnc3c(OC)cccc3c21	963048055	RHMWIKYWOKFTRB-HSZRJFAPSA-N	384.520	4.810	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]12C[C@H]1CC[C@H]2N(C(=O)OC(C)(C)C)C1	963235030	FIGSVWYONWFAAN-KUIWHINRSA-N	384.564	4.958	0	1	GJAF	
Cc1ccc(-c2c(C)noc2C)cc1COc1ccc2c(c1)OC[C@@H]2CC(=O)O	1857642837	KUZFVYGUKDOPJE-SFHVURJKSA-N	393.439	4.797	0	1	GJAF	
CC1=C[C@H](CNCc2ncc[nH]2)[C@H](C(C)C)C[C@H]1Cc1nc2cccc(C)c2[nH]1	2356287596	MFJAWMVPCDRLDO-ZCNNSNEGSA-N	391.563	4.781	0	1	GJAF	
CCCCCC(=O)CCCCC[C@@H](Cc1cc(O)cc(OC)c1)OC(C)=O	14772373	DGCGMFGUBBSAFC-NRFANRHFSA-N	378.509	4.975	0	1	GJAF	biogenic
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@@]1(C)CC=C(C(C)C)C[C@@H]1C2	15210168	OUFQMKKQJNJLEE-CMJOXMDJSA-N	386.488	4.825	0	1	GJAF	biogenic
COc1cc(OC)c2cc(-c3ccc(OCc4ccccc4)cc3)c(=O)[nH]c2c1	26574170	QPBWAIBGHJOAES-UHFFFAOYSA-N	387.435	4.791	0	1	GJAF	
COc1ccc(C[C@@H]2c3c(c4cc(C)ccc4n3C)CCN2C)c(Cl)c1OC	26671021	RACYRBNGVZFWQW-LJQANCHMSA-N	398.934	4.929	0	1	GJAF	
CCc1ccccc1NC(=O)Nc1cccn(Cc2ccccc2Cl)c1=O	64527131	YTEISNROOAVZQK-UHFFFAOYSA-N	381.863	4.756	0	1	GJAF	
O=C(N[C@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]12)C1CCCCC1	84670336	XNKSVMFXAYUCSO-SXLOBPIMSA-N	394.481	4.612	0	1	GJAF	
CC(C)N[C@H](N)c1ccc(-c2coc(-c3ccc([C@H](N)NC(C)C)cc3)c2)cc1	98208645	ORNNYBSMFUUDJI-BJKOFHAPSA-N	392.547	4.524	0	1	GJAF	in-vitro
COc1cccc(OC)c1-c1cccc([C@H](CC(=O)O)c2ncc(C)s2)c1	219434656	SUIUYOOVEAPDAA-INIZCTEOSA-N	383.469	4.742	0	1	GJAF	
Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1cnc(C2CC2)cn1	474609717	TVIIYJGJFTZXIA-UHFFFAOYSA-N	386.402	4.706	0	1	GJAF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccc(OC(F)(F)F)cc2[nH]1	586964437	ZNSILXPGKRCSFZ-LBPRGKRZSA-N	384.383	4.509	0	1	GJAF	
CCc1ccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1Br	586977280	KICPEKXHMFMOJW-UHFFFAOYSA-N	381.176	4.876	0	1	GJAF	
Clc1cccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c12	587000698	PLRBTHPVMMKJHI-PLNGDYQASA-N	391.652	4.920	0	1	GJAF	
FC(F)(F)c1ccc(C(F)(F)F)c(-c2nc3c(S)nc(S)nc3[nH]2)c1	587094579	CIMZCAVPNUHIDO-UHFFFAOYSA-N	396.341	4.635	0	1	GJAF	
N=c1ncc(-c2cccc(-c3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)c2)c[nH]1	587253787	FITCRGWLXYRMPH-UHFFFAOYSA-N	389.768	4.772	0	1	GJAF	
CC(C)CCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587342795	HGRCPDFKZQEZRZ-QFIPXVFZSA-N	397.490	4.771	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](CCc1cc(F)cc(F)c1OC)CC2=O	587467936	VOTIEOGRMMIYQW-AWEZNQCLSA-N	376.399	4.598	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc3c(c1)COC(C)(C)O3)CC2=O	587486042	WNKGTBXNEAGZFC-HSZRJFAPSA-N	382.456	4.870	0	1	GJAF	
COc1ccc(C)cc1C(=O)CCc1nc2cc(C)cc(Br)c2[nH]1	587786664	JTRGMHNJKOHISW-UHFFFAOYSA-N	387.277	4.766	0	1	GJAF	
COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1C	587808399	PYKRGYVSNSCTIW-MLCYQJTMSA-N	394.284	4.537	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@](C)(O)C[C@@H]2C[C@H]3CC[C@H]2C3)N1	587825804	IMHRCXGVEMURFT-CAKMUELPSA-N	396.344	4.741	0	1	GJAF	
O=C(c1ccc(F)cc1Br)n1nc2cc1Oc1ccc(F)cc1-2	587873587	IGYNIQVXNYXAKY-UHFFFAOYSA-N	377.144	4.385	0	1	GJAF	
CC(=O)Nc1cccc(-c2cn3c(-c4ccc(F)c(Cl)c4)cnc3cn2)c1	653753087	YNJNNLCFACVAEC-UHFFFAOYSA-N	380.810	4.814	0	1	GJAF	
CC(C)N(CC[C@@H](O)c1ccc(O[C@H]2CCCCO2)cc1)Cc1ccccc1	653847538	RKBCARPFCOJBPO-RPWUZVMVSA-N	383.532	4.926	0	1	GJAF	
c1ccc([C@@]2([C@@H]3CCCCN3)c3ccsc3CCN2Cc2cccnc2)cc1	962999950	SRPQFTOXTGRABR-ZEQRLZLVSA-N	389.568	4.587	0	1	GJAF	
O=C(O)[C@]1(Cc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2C[C@@H]2CCCN21	963110120	QLBPNUNUBDNFFS-YWZLYKJASA-N	394.273	4.676	0	1	GJAF	
O=C(c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1)N1CC[C@H](F)C1	1772607083	ILSFMSYXOKNJSO-AWEZNQCLSA-N	387.361	4.544	0	1	GJAF	
O=[S@](Cc1cscn1)[C@@H](c1ccccc1)c1ccc(Br)cc1	1857548567	AULDNIRJFAYHPL-HTAPYJJXSA-N	392.343	4.944	0	1	GJAF	
O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Oc2ccccc2)cc1	1911582801	YWYSSOKJGYXYIM-UHFFFAOYSA-N	387.479	4.730	0	1	GJAF	
COC(=O)C[C@]1(C)CC[C@]2(O1)C(C)=CC[C@H]1[C@]2(C)CCC[C@@]1(C)COC(C)=O	2356677923	ZHMLBQAWLNATOT-PMAMDCHESA-N	392.536	4.583	0	1	GJAF	
COCC[C@@H]1CCCCN1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1	12761711	HFNJDCPGZUVPAW-SFHVURJKSA-N	396.462	4.589	0	3	GJAF	
CC(=O)Nc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O	13587133	DCYYOWVKFBDKHN-UHFFFAOYSA-N	396.752	4.531	0	1	GJAF	
COc1c(C(C)(C)C)cc(Cc2c(N)nc(N)nc2SC)cc1C(C)(C)C	27623866	GZJCPVLEJXNGBT-UHFFFAOYSA-N	388.581	4.557	0	1	GJAF	
C[C@]1(O)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2[C@H](F)[C@@H]1F	28572691	OHNXDEFNJJWNIY-XDTLVQLUSA-N	387.135	4.768	0	1	GJAF	
O=S(=O)(c1cccc2ccccc12)c1cn([C@@H]2CCCNC2)c2ccccc12	49032806	LIBUOJHNQOIQIS-GOSISDBHSA-N	390.508	4.552	0	1	GJAF	
COc1cc2cc(S(=O)(=O)c3ccccc3)c3nc(C)sc3c2cc1OC	84669929	QUONJARLBCCUIJ-UHFFFAOYSA-N	399.493	4.608	0	1	GJAF	
Cc1cc(Oc2cccc(CN3CCCC3)c2)nc(NCCc2ccccc2)n1	84688591	OCHMRIRKBUPAQM-UHFFFAOYSA-N	388.515	4.828	0	1	GJAF	
CCn1c2ccccc2c2cc(NC(=O)CSC(=S)N3CCCC3)ccc21	98082857	WXPJYRHXIWKYQG-UHFFFAOYSA-N	397.569	4.867	0	1	GJAF	
O[C@]1(C23CC4CC(CC(C4)C2)C3)CSC[C@@]1(O)C12CC3CC(CC(C3)C1)C2	102980843	RMQKGNULRWIFRE-CEUGOMNOSA-N	388.617	4.628	0	1	GJAF	
CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCNCC4)no2)cc1Cl	139967113	XVYKGKDQSOIGSX-UHFFFAOYSA-N	383.879	4.532	0	1	GJAF	
O[C@H](C[C@H]1CCCCN1)c1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12	169333991	MUNQDNFGCHSYMB-IAQYHMDHSA-N	392.343	4.838	0	1	GJAF	
C[C@@H]1[C@H](C(=O)N2CCCC2)CC(=O)c2nc3ccccc3cc2[C@H]1c1ccccc1	254005572	GSHAAZLGGLATQR-WSCWJOSJSA-N	398.506	4.828	0	1	GJAF	
Cc1cc(-c2nc3c(C(=O)O)cc(F)cc3[nH]2)ccc1-c1ccc(C(=O)O)cc1	586879846	SJUNHQJYJCQDGL-UHFFFAOYSA-N	390.370	4.741	0	1	GJAF	
O=C1CCc2cc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)ccc2N1	586990525	YNAKRMLWKBLDLZ-UHFFFAOYSA-N	392.414	4.704	0	1	GJAF	
Cc1ccc(-c2nc(-c3nc4ccc(Br)c(O)c4[nH]3)cs2)o1	587017336	JYZJTAVIWCQZDM-UHFFFAOYSA-N	376.235	4.723	0	1	GJAF	
CCOc1n[nH]c(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1Cl	587064475	BDEDURDESFVPST-UHFFFAOYSA-N	381.141	4.557	0	1	GJAF	
C[C@@H]1CC(C)(C)CC(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587352969	KMQOVNJEGNTYHV-MCYRLUQKSA-N	382.431	4.654	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nc3ccc(-c4ccccc4)cn13)O2	587393148	CLQQQGSBQBQGCC-NRFANRHFSA-N	383.451	4.907	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(-n3ccnc3)c(F)c1)CC2=O	587465718	HHJBJQIUZDGQDY-QFIPXVFZSA-N	380.419	4.550	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C)CN(Cc2ccccc2)C1	587475984	NWMKWRILAIGKRB-XDHUDOTRSA-N	379.500	4.591	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12Cc1ccc(Cl)cc1C2	587555289	ZQFVEOKRRAQVSQ-DENIHFKCSA-N	378.811	4.545	0	1	GJAF	
Cc1ccc2c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn(C)c2c1	587580016	WPFRQWHXOZUXOW-ZJSXRUAMSA-N	385.419	4.895	0	1	GJAF	
COc1cccc([C@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587602445	XSZJKTYKZBRHJM-URXFXBBRSA-N	388.419	4.668	0	1	GJAF	
COc1cccc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1O	587787007	OULBMHWTAQXVDE-UHFFFAOYSA-N	387.155	4.725	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3CCCC(=O)[C@@]3(C)CC2)N1	587817777	MZYXFTBNGRUDTO-OCCQLPPTSA-N	392.312	4.797	0	1	GJAF	
CCc1nc(-n2nc3cc2Oc2ccc(F)cc2-3)c2c3c(sc2n1)CCC3	587876367	NXWICCDXPBRSGY-UHFFFAOYSA-N	378.432	4.840	0	1	GJAF	
Cc1ccccc1-c1cc(O)n(CC2CCN(Cc3ccc(F)cc3)CC2)c1O	587947000	PVVIXJQLGQCSIZ-UHFFFAOYSA-N	394.490	4.926	0	1	GJAF	
CCc1ccc(CC2CCN(CC(=O)c3c[nH]c4ccc(O)cc34)CC2)cc1	653687450	KMPZNZJVRDVFIE-UHFFFAOYSA-N	376.500	4.573	0	1	GJAF	
CCOC(=O)CCC[C@]1(c2ccccc2F)c2c(F)cccc2C[C@@H]2CCCN21	963110528	VPVVSQYCVIAHSS-UUOWRZLLSA-N	399.481	4.962	0	1	GJAF	
O=C(CNc1nc(-c2ccccc2)c(-c2ccccc2)s1)N1CCCCC1	1772632499	KMTOAENGJJALMQ-UHFFFAOYSA-N	377.513	4.902	0	1	GJAF	
Cc1nc2ccc(C3=CCNCC3)cc2c(=N[C@H](C)c2cccc(Cl)c2F)[nH]1	1857566753	GXLYQIGQMYCJNE-CYBMUJFWSA-N	396.897	4.702	0	1	GJAF	
COc1ccc2c(-c3ccc(-c4ccc5c(c4)OCO5)s3)cc(=O)oc2c1	1857596636	NVTKJACTZWSPSQ-UHFFFAOYSA-N	378.405	4.926	0	1	GJAF	
COC(=O)c1c(-c2ccc(OCc3ccccc3)cc2)oc2ccccc2c1=O	13820331	PVJFVQYTULRGST-UHFFFAOYSA-N	386.403	4.826	0	1	GJAF	
CN1CCN(CCNc2cc(Cl)ccc2Sc2ccc(Cl)cc2)CC1	22938723	ZMNAFGVQFLOOLP-UHFFFAOYSA-N	396.387	4.804	0	1	GJAF	
CC(C)N(CC[C@]1(c2ccccc2Cl)C(=O)N=CN2CCCC[C@H]21)C(C)C	28754923	NCCQHGGIVKPOFM-RBBKRZOGSA-N	389.971	4.510	0	1	GJAF	
CCCOc1cccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)c1	31604331	WUUUPFGESKMAPB-UHFFFAOYSA-N	392.484	4.587	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1cccs1)n2CC[C@H]1CCCN1C	82186630	DCHSYFKPANYYLI-MRXNPFEDSA-N	398.580	4.641	0	1	GJAF	
O=C(CCc1ccccc1)NCCN(c1ccc(F)cc1)c1ccc(F)cc1	84759524	XFHBTCKIWAADLV-UHFFFAOYSA-N	380.438	4.852	0	1	GJAF	
CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)cc2)cc1OC1CCC1	116231497	ATQQHJSUVFXYNV-UHFFFAOYSA-N	389.835	4.621	0	1	GJAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)c2ccccc2)n1)C1CCCCC1	142057448	ZUVMVQDUNGCEEW-KSFYIVLOSA-N	380.492	4.729	0	1	GJAF	
Cc1c(C(=O)N(C)C)sc2ccc(Nc3nccc(-c4ccccn4)n3)cc12	144181720	YPRMRZXTXOOPML-UHFFFAOYSA-N	389.484	4.507	0	1	GJAF	
CCC[C@@H](CC)c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1	146686328	RXQPOEOJKHCXBJ-QGZVFWFLSA-N	379.500	4.641	0	1	GJAF	
CC(C)(C)NC[C@H](O)COc1ccc(-c2ncc(-c3ccc(Cl)cc3)[nH]2)cc1	169317560	JOZMDOLTGBOEPP-SFHVURJKSA-N	399.922	4.525	0	1	GJAF	
OCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc4ccccc4c1)[C@@H]23	299818784	AHXOWWJKGMEFSH-POTDNYQPSA-N	392.587	4.677	0	1	GJAF	
CC[C@H](C)COc1cc(C)c([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)c(C)c1	299868471	RLJMVXUWVSDLMI-BPXKWBHBSA-N	383.532	4.682	0	1	GJAF	
Cc1ccc2ccccc2c1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	586884670	WUVLYAMQOLDMMR-UHFFFAOYSA-N	390.386	4.985	0	1	GJAF	
O=[S@@](Cc1nc2ccnc(Cl)c2[nH]1)C(c1ccccc1)c1ccccc1	586958545	GFLSWHGCKLQYFT-SANMLTNESA-N	381.888	4.650	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1ccccc1[C@H](C(=O)O)C3	586990579	LUGYKVYAVNLCJE-MRXNPFEDSA-N	393.398	4.543	0	1	GJAF	
CCOC(=O)[C@H]1CCCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586992725	SMKYLLBNDSPYNO-INIZCTEOSA-N	387.435	4.525	0	1	GJAF	
Cc1cc2nc(-c3csc(=Nc4cccc5ncccc45)[nH]3)[nH]c2cc1F	587018035	RDXXGQSECIFVSW-UHFFFAOYSA-N	375.432	4.848	0	1	GJAF	
Nc1c(-c2nc3c(Cl)ccnc3[nH]2)sc2cc(Br)ccc12	587031051	LIICSMCIKDMTHY-UHFFFAOYSA-N	379.670	4.838	0	1	GJAF	
CSc1ccc2nc(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2c1	587043554	RRPLKGKQSVDDNY-HNNXBMFYSA-N	375.906	4.594	0	1	GJAF	
COC(=O)c1ccc2nc(-c3cc(-c4cccc(C=O)c4)ccc3Cl)[nH]c2n1	587049045	GKPQVPKAJZMEFF-UHFFFAOYSA-N	391.814	4.544	0	1	GJAF	
Sc1nc(S)c2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2n1	587063591	WXPQPWLRLUQWTM-UHFFFAOYSA-N	384.917	4.842	0	1	GJAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Cl)cc(F)c2[nH]1	587114153	WRKGXNLFTJEKMX-QGZVFWFLSA-N	399.775	4.774	0	1	GJAF	
COc1cc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c2cc1OC	587121531	BQALFGSYJHIYGT-UHFFFAOYSA-N	398.406	4.912	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(SC(F)(F)F)cc1)[C@@H](C2)C3=O	587424567	ZTFILXKSOOPECZ-KBXCAEBGSA-N	380.387	4.970	0	1	GJAF	
O=C1C[C@]2(CC[C@H]3CN(Cc4ccccc4)C[C@H]32)Oc2c1ccc1c2CCCC1	587518105	AVLXCSOVRHQGMA-CLLDFNAGSA-N	387.523	4.811	0	1	GJAF	
C[C@@]1(CCc2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587571337	NAZVEOFBNBFEIM-OFNKIYASSA-N	378.399	4.884	0	1	GJAF	
C[C@@H]1CCc2c(F)cccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587573206	YKGYDOXVUAOERT-PNPIFTBSSA-N	390.410	4.971	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnn(C2CCCCC2)c1	587582365	OUHBSFCAFIFABF-NZQKXSOJSA-N	390.439	4.797	0	1	GJAF	
COc1cccc(Cc2nc3c(Br)ccc(Br)c3[nH]2)c1	587930511	JBBIKDFYNRUEHD-UHFFFAOYSA-N	396.082	4.687	0	1	GJAF	
CO[C@H](C)COC1CCC(c2nc3ccc(F)c(Br)c3[nH]2)CC1	587950874	DSJHLVCTLHDIGD-VOMCLLRMSA-N	385.277	4.542	0	1	GJAF	
CC(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@H]2[C@H]1OC(=O)C=Cc1cccc(O)c1	2356627147	YBBCSQMBDVEPBW-DUSBTPNUSA-N	386.532	4.941	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCCOC	4214593	IKIUCRRZYFSARG-OALUTQOASA-N	398.906	4.646	0	1	GJAF	
O=C1Nc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2ccccn2)CC1	28569242	GUPAQFCUNHRGSI-DEOSSOPVSA-N	398.510	4.683	0	1	GJAF	
C[n+]1ccc2ccccc2c1Cc1ccccc1Cc1c2ccccc2cc[n+]1C	28712420	LOHLGOKUOSMVNL-UHFFFAOYSA-N	390.530	4.824	0	1	GJAF	
Cc1cccc2c(=O)[nH]c(CCCN3CC=C(c4ccc(Cl)cc4)CC3)nc12	28954789	OPSYTLDVTCEVQR-UHFFFAOYSA-N	393.918	4.607	0	1	GJAF	
CCCC(=O)Nc1cc(-c2ccc(OC)cc2)nc(-c2ccc(OC)cc2)n1	66111770	CLNHSQOYJSDMAA-UHFFFAOYSA-N	377.444	4.566	0	1	GJAF	
CCCCCCOc1ccc(-c2nc(C(=O)NCc3ccccc3N)co2)cc1	82074708	GZYQWTPVBOLGOM-UHFFFAOYSA-N	393.487	4.813	0	1	GJAF	
COc1ccccc1Sc1cn(Cc2ccccc2)c2nc(N)nc(C)c12	95592559	XTBIAWPDEQKANA-UHFFFAOYSA-N	376.485	4.530	0	1	GJAF	
CCO[P@](=O)(CC)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1	169346815	VSRDDEIEFMDGOS-MUUNZHRXSA-N	397.415	4.856	0	1	GJAF	
C[C@H](CSc1nnc(-c2ccncc2)s1)C(=O)Nc1ccccc1Cl	473082766	LEIXDXRTRRINNE-LLVKDONJSA-N	390.921	4.620	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(Cl)c(F)c(F)c2[nH]1	586917571	SYKRHMCYAVYBDS-WLRWDXFRSA-N	376.790	4.711	0	1	GJAF	
Cc1cc(F)c2[nH]c(/C=C/c3cc4c(cc3Br)OCO4)nc2c1	586998875	QXYWYFMYRRJGTG-NSCUHMNNSA-N	375.197	4.672	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2ccc3c(c2[nH]1)CCCC3	587041184	ALNMATBIXRPTJQ-QGZVFWFLSA-N	383.904	4.751	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(-c3ccc(Br)cc3)no1)O2	587371768	MUGXHIZPDDXAFO-KRWDZBQOSA-N	399.244	4.701	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CCN(Cc4ccccc4)c4ccccc41)[C@@H](C2)C3=O	587434965	CQZYSYYXRVNGHB-LVXARBLLSA-N	397.474	4.748	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCc3ncc(C(F)(F)F)cc31)CC2=O	587464168	KAICVLUIDLMURF-FQEVSTJZSA-N	391.389	4.956	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)cc1F)CC2=O	587465116	ATPLUKWEKJVTNW-QGZVFWFLSA-N	379.225	4.953	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(F)cc1N1CCCC1)CC2=O	587467257	PQXHCBDDFJDIBH-QHCPKHFHSA-N	383.463	4.965	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(C)nc3scc(C4CC4)n13)CC2=O	587501810	YOUMJTIDPPOHFW-GOSISDBHSA-N	382.485	4.946	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@]1(C2CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587509355	CFYGYTTYBZNXIY-QHCPKHFHSA-N	385.504	4.594	0	1	GJAF	
Cc1ccccc1C1([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CCOCC1	587530441	BZMKSQNWWQJCCW-QHCPKHFHSA-N	376.496	4.956	0	1	GJAF	
Cc1[nH]c(=N)sc1[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587536531	VXAJKVYZDJNAIW-HSZRJFAPSA-N	390.508	4.652	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccnc1C(F)(F)F	587553574	FVNHEQJFHLORIB-MAUKXSAKSA-N	387.313	4.509	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-n2cccc2)cc1	587574577	BQMLWBKWKQRLRW-URXFXBBRSA-N	383.403	4.886	0	1	GJAF	
Cc1cc(C)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1	587586875	KWXTTZBHJJSRFQ-OFNKIYASSA-N	375.424	4.589	0	1	GJAF	
Cc1[nH]c2ccc(O)cc2c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587801991	JQAZHCLQEBUFTN-AYLIAGHASA-N	389.268	4.707	0	1	GJAF	
COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1S	587842909	HEFHZPVHGXQSSQ-XYZCENFISA-N	382.298	4.509	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/N(C)C)(c2cccs2)N1	587846028	GGYRXSALEGCLNH-OEVGOFAVSA-N	395.341	4.503	0	1	GJAF	
Cc1ccc(-c2nc(C)c(COc3ccc4c(c3)OC[C@H]4CC(=O)O)s2)cc1	653740461	PWGQGIZDZIYRGV-MRXNPFEDSA-N	395.480	4.957	0	1	GJAF	
CCSc1ccc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1	962668737	PTCVQZVOHMHQPZ-NFBKMPQASA-N	392.524	4.535	0	1	GJAF	
CCSc1ccc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1	962668739	PTCVQZVOHMHQPZ-NZQKXSOJSA-N	392.524	4.535	0	1	GJAF	
CC(C)(C)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962962987	IDELYAOHVRERSA-QAPCUYQASA-N	379.834	4.604	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1	1772612346	IARDWWJSSAAAQI-UPCLLVRISA-N	396.506	4.699	0	1	GJAF	
CC=C(C)[C@H](O)C(C)=CC(C)=CC=CC=C[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)C2(C)C	2356325605	PSEQDKOEUKPHCZ-VFXZHPAVSA-N	398.543	4.865	0	1	GJAF	
CCCCC[C@@H](OC(C)=O)C(=O)C[C@@H]1OCc2c(O)ccc(CC=C(C)C)c21	2356774112	QYILIAIVQHLJQC-YADHBBJMSA-N	388.504	4.943	0	1	GJAF	
CN1C[C@H](COC(=O)C2CCCCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21	13793947	MNIFRAQAGOWVLM-OPAMFIHVSA-N	378.516	4.551	0	1	GJAF	
Cc1ccccc1C(CCOCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1C	13801392	NCQUTYKKPGXQOF-OAQYLSRUSA-N	395.543	4.639	0	1	GJAF	
COc1ccc(CCNc2cc(Oc3ccccc3Cl)ncn2)cc1OC	82067694	YNUHWDWORFSNTF-UHFFFAOYSA-N	385.851	4.594	0	1	GJAF	
CC(=O)N1N=C(c2ccc3ccccc3c2)O[C@H]1c1ccccc1Br	82154103	VTXRXFFCRIURBS-FQEVSTJZSA-N	395.256	4.841	0	1	GJAF	
O=C(C[C@@H]1COCC[C@H]1N1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1	96170637	UMSDUSQMZWPTHG-DNVCBOLYSA-N	381.438	4.657	0	1	GJAF	
CC(=O)C[C@@H](C)c1ccc(OC2CN(c3nc(C(F)(F)F)ccc3F)C2)cc1	96172962	NABJUGNXPJKFKJ-GFCCVEGCSA-N	396.384	4.590	0	1	GJAF	
COc1ccc2cc1COC/C=C\CCOc1cccc(c1)-c1ccnc(n1)N2	96903345	HQKBTTAFASOYDG-IHWYPQMZSA-N	389.455	4.751	0	1	GJAF	
CN1CCN(C2=Nc3ccccc3CC=C2c2cccc(C(F)(F)F)c2)CC1	100764699	DUELNPGROGSRJN-UHFFFAOYSA-N	385.433	4.623	0	1	GJAF	
O=C(Nc1ncc(SCc2ccc(Cl)cc2F)s1)c1ccccn1	198918139	YVLMFHXAYDTZPL-UHFFFAOYSA-N	379.869	4.875	0	1	GJAF	
CCCC[C@H](/C=C1/C[C@@](CO)(COC(=O)[C@H](CC)CCCC)OC1=O)CC	261085370	CLXYUHVWGLLPGS-RGMNDTMWSA-N	382.541	4.567	0	1	GJAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1	586886019	AXMXFNQZBYWABM-BFUOFWGJSA-N	389.908	4.921	0	1	GJAF	
Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2ccc(OC(F)(F)F)cc2[nH]1	587117932	YETODFDFYWAOLT-UHFFFAOYSA-N	384.667	4.534	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cccc(OC)c4[nH]3)cc2F)c1	587143751	KKJGSDYWTMUJBE-UHFFFAOYSA-N	392.386	4.751	0	1	GJAF	
N[C@@H](Cc1nc2cc(F)cc(Br)c2[nH]1)c1cccc2ccccc12	587258750	RWFKJCXNSHSAEE-INIZCTEOSA-N	384.252	4.860	0	1	GJAF	
CC[C@]1(c2cccc(O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348666	DRAMQUVZUZXBPB-FYYLOGMGSA-N	378.399	4.901	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(Cc1ccc(Cl)cc1Br)O2	587376612	JTTXFXPVBAISCL-GOSISDBHSA-N	394.696	4.960	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccn1-c1ccc(OC)c(Cl)c1)[C@@H](C2)C3=O	587417209	ASIZLZRYRYBXIC-NYHFZMIOSA-N	395.842	4.637	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(OC(=O)N(C)CC)c1)CC2=O	587471070	YNMGGJXJKLJRFQ-HSZRJFAPSA-N	397.471	4.676	0	1	GJAF	
Cc1ccccc1-n1nccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587578876	BPMXSRKOBWMUPV-XUZZJYLKSA-N	398.418	4.589	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ncc[nH]1)C1CCCCC1	587586529	COYAXZXYUIMZGF-AUSIDOKSSA-N	390.439	4.553	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ncccn3)cc2)N1	587774099	LHPDFKVMRKXEEY-HXPMCKFVSA-N	398.279	4.669	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4cncc(Br)c4[nH]3)c2)cc1O	587787587	WABBRQQHRNDXFI-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
CCOCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587812443	ZHMGPADHRSDNQR-BUXKBTBVSA-N	394.284	4.585	0	1	GJAF	
Cc1cc(C)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1CO	587827039	MWLYDNOPFQJQHS-YUNKPMOVSA-N	392.312	4.629	0	1	GJAF	
COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1S	587847777	YHRDGONGCVMQJQ-VVVCHXIZSA-N	382.298	4.509	0	1	GJAF	
Cc1cc2c(cc1F)[C@H](C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)NCC2	962295248	CRUFYNOXLNUONR-RTWAWAEBSA-N	384.495	4.977	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(CC(=O)c1cn(CC)nc1C)C(F)F	963231406	QXJKHJZXEKYNEX-QRQCRPRQSA-N	389.490	4.601	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1cccc(Cl)c1S(=O)(=O)CC	963238947	IEEFXBXZYHRFOM-MGPUTAFESA-N	391.964	4.880	0	1	GJAF	
NCCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(C(F)(F)F)cc1	1772583564	KMCHVRDRFMYMCS-UHFFFAOYSA-N	377.193	4.618	0	1	GJAF	
COc1c(C)cc([C@@H](O)c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)cc1C	61906865	JVXPTJJITLRMRA-QGZVFWFLSA-N	376.378	4.803	0	3	GJAF	
CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)CC1	61927055	USNFFCAZKRKWJR-KRWDZBQOSA-N	385.548	4.841	0	3	GJAF	
COc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCc2ccccc2)cc1	774290	ZAHPEULVTYJAEW-UHFFFAOYSA-N	384.435	4.947	0	1	GJAF	
C[C@H](O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1	34660438	VARRTAZUISVFHX-MOEXGYKKSA-N	382.456	4.882	0	1	GJAF	
O=C1c2cc(N3CCCC3)ccc2N[C@H](Cc2ccccc2)N1c1cccc(O)c1	72113273	AGCNTOMOXKCHSL-DEOSSOPVSA-N	399.494	4.634	0	1	GJAF	
O[C@@H](c1ccccc1)c1nnc(Nc2ccc(OCc3ccccc3)cc2)s1	82078284	PLRLWHLTXUUUOM-FQEVSTJZSA-N	389.480	4.942	0	1	GJAF	
Cc1cc([C@](C)(O)c2ccccc2)ccc1-c1nc(C2CCC2)n2ccnc(N)c12	96168103	TUDXYJOWWPSTFZ-RUZDIDTESA-N	398.510	4.810	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@@H]4C4=CC(=O)NCC[C@@]43C)[C@@H]1CC=C2c1cncc(F)c1	148067239	SBBHPJAOSNHQBK-WVAJDUESSA-N	392.518	4.759	0	1	GJAF	
COc1cccc2c(NCc3ccccc3)nc(-n3cnc4ccccc43)nc12	168475126	ASENDNABGSGXNC-UHFFFAOYSA-N	381.439	4.589	0	1	GJAF	
Cc1ccc(C[S@@](=O)Cc2ccc(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)o2)cc1	169293861	XLVUKCDHZGQRQW-SHTNWEOOSA-N	387.545	4.591	0	1	GJAF	
O=C(C1CCN(c2ccc(F)cn2)CC1)N(CC1CC1)c1ccc(Cl)cc1	169302650	NUBRWPLWWMEIOK-UHFFFAOYSA-N	387.886	4.534	0	1	GJAF	
Cc1ccc(C2=NN(C3=NC(=O)CS3)[C@@H](c3ccc4ccccc4c3)C2)cc1	169336320	LJRCLIXPPJBOKX-OAQYLSRUSA-N	385.492	4.929	0	1	GJAF	
CCCCCCSC(=S)N1CCN(C(=S)Nc2ccccc2)CC1	299868498	RNYGSTCUIWIVRF-UHFFFAOYSA-N	381.636	4.599	0	1	GJAF	
O=C(c1ccc(Cl)cc1)[C@H](CSc1ncc[nH]1)n1cnc2ccccc21	473097105	CYMGMJLBFPRKDB-KRWDZBQOSA-N	382.876	4.629	0	1	GJAF	
FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2nccc(Cl)c2[nH]1	587091686	MQKKPDAWGPJYHM-UHFFFAOYSA-N	396.678	4.633	0	1	GJAF	
O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2c(Cl)c(Cl)cnc2[nH]1	587107526	BFTKJAUYAHSSGD-UHFFFAOYSA-N	376.121	4.649	0	1	GJAF	
CCOc1cc(/C=C/c2nc3cc(OC)c(OC)cc3[nH]2)ccc1OC(F)F	587129765	FYYHKSQGQULLRR-SOFGYWHQSA-N	390.386	4.751	0	1	GJAF	
Oc1nc2cc3nc([C@H](Oc4ccc(F)c(F)c4)c4ccccc4)[nH]c3cc2[nH]1	587152287	ZBFHCZBRGZRCAO-LJQANCHMSA-N	392.365	4.591	0	1	GJAF	
O=c1oc2cc(OCc3cc4c5c(cccc5n3)CC4)ccc2c2c1CCCC2	587216821	NTMWKLOJALDSDL-UHFFFAOYSA-N	383.447	4.898	0	1	GJAF	
Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc(F)c(F)cc3[nH]2)c(O)c1	587240958	SPFOISPLVGMJAC-UHFFFAOYSA-N	393.393	4.703	0	1	GJAF	
Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(F)cc3[nH]2)c(O)c1	587240976	TVXOPWSGIFWXKW-UHFFFAOYSA-N	375.403	4.564	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1sc(-c4ccc(F)cc4)nc1C)[C@@H](C2)C3=O	587429121	SQZJLJLDYKLUIW-AOMKIAJQSA-N	395.455	4.929	0	1	GJAF	
CCCc1ccc([C@]2(CCCC(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587447147	MEXFKDUDFBUYDM-DVECYGJZSA-N	394.467	4.546	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1csc(COc4ccc(C)cc4)n1)[C@@H](C2)C3=O	587450967	MKBCAGDTMNUODH-KSFYIVLOSA-N	393.464	4.528	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C=C(SC)SC)(c1ccccc1)[C@@H](C2)C3=O	587451566	JSRIWHDJWFTOEZ-HRAATJIYSA-N	384.522	4.906	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCC1OCCCO1)(c1ccccc1)CC2=O	587482199	CNUNUFAICBOCMU-DEOSSOPVSA-N	396.483	4.749	0	1	GJAF	
O=C1C[C@H](c2cc(OC(F)(F)F)ccc2O)Oc2c1ccc1c2CCCC1	587506231	MZFPVIIONVCBMI-GOSISDBHSA-N	378.346	4.876	0	1	GJAF	
COc1ccc([C@@H]2C[C@@]3(CCO2)CC(=O)c2ccc4c(c2O3)CCCC4)cc1	587535135	IVMTWSBKHIENER-LADGPHEKSA-N	378.468	4.830	0	1	GJAF	
Cc1ccc2[nH]c3c(c2c1)CC[C@@]31Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592989	ZUKCPSJVKKDPOY-OFVILXPXSA-N	397.430	4.985	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)ccc3nccn23)N1	587704640	KDIZXFHDSLYHOZ-JDNHERCYSA-N	394.675	4.513	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(C(F)(F)F)s2)N1	587718254	HXRAYCFDEZAEGD-INWYIAFRSA-N	395.219	4.687	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)c3cccnc23)N1	587737933	IGYDCNWGOBVYBO-OVWNDWIMSA-N	389.243	4.899	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnc(C(C)(C)C)c2)N1	587773244	PWMYCAWYBHZLJL-BBATYDOGSA-N	377.301	4.904	0	1	GJAF	
CC(=O)c1c(C)[nH]c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587792100	OITWNAXHNHKSEU-ZRNGKTOUSA-N	393.300	4.533	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2)cc1	587936055	QKJIHEZLHVCYKF-UHFFFAOYSA-N	399.494	4.738	0	1	GJAF	
C[C@@H]1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@H]3CC[C@@]2(C)[C@]12CC[C@@]1(CCOC1)O2	618001844	QETHKRDIJLVIMV-GPVMAXDSSA-N	378.553	4.699	0	1	GJAF	
Cc1cccc(C)c1OC[C@H](C)NCc1ccc2c(c1)C(C)(C)N([O])C2(C)C	653754040	YUCRXYCRHRJJLA-SFHVURJKSA-N	381.540	4.992	0	1	GJAF	
CCOC(=O)[C@@]1(c2ccc(C)c(C)c2)c2ccsc2CCN1Cc1ccco1	962709358	NAKBIPZUXJVNGZ-HSZRJFAPSA-N	395.524	4.823	0	1	GJAF	
C[C@H](Oc1ccc(C(C)(C)C)cc1)[C@@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963021470	HMCYUKOEAOLNCT-XOWTYJCDSA-N	392.543	4.720	0	1	GJAF	
CCc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2n1	1772571589	MCQKTXLSLSIFBP-UHFFFAOYSA-N	379.487	4.531	0	1	GJAF	
COc1cc(C(C)C)c(C(=O)CSc2nnc(-c3ccncc3)o2)cc1C	1857573218	VYTUJAWLBGPZBB-UHFFFAOYSA-N	383.473	4.547	0	1	GJAF	
COc1cccc([C@@H](NC(C)=O)c2nc(-c3cccc4cccnc34)cs2)c1	61929905	GAEANGZSWORQIX-OAQYLSRUSA-N	389.480	4.592	0	3	GJAF	
COc1ccc(Nc2nccc3[nH]c(-c4ccccc4OC)cc23)c(OC)c1	82082633	AOQKXOWMFVOSEE-UHFFFAOYSA-N	375.428	4.999	0	3	GJAF	
CCC[C@H]1[C@@H](NC(=O)Nc2ccccc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13	206044037	MDKOLCYNHSJEMY-QTDGGUCWSA-N	383.536	4.548	0	3	GJAF	
O=c1c(O)c(-c2cc3ccccc3o2)cc(-c2cc3ccccc3o2)c(O)c1O	13775904	BOTPLRDQNPXHQL-UHFFFAOYSA-N	386.359	4.990	0	1	GJAF	
CCC(=O)[C@H]1[C@@H](c2ccc3c(C(C)=O)c(OC)ccc3c2)C[C@H]2CC[C@@H]1N2C	36270719	CRYQFGVERCHAIU-HMSHQKHKSA-N	379.500	4.596	0	1	GJAF	
COc1cc(OC)c2c(OC(=O)c3c(Cl)cccc3Cl)ccnc2c1	45283430	QIMYZKJHYUHSJJ-UHFFFAOYSA-N	378.211	4.778	0	1	GJAF	
CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(C(=O)O)n3)cc2)n1	49071134	ZCNDXFIXQKOLSQ-UHFFFAOYSA-N	377.488	4.934	0	1	GJAF	
Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C)cc2)c1	63539844	GDEJPGKNPRJNGE-UHFFFAOYSA-N	389.434	4.914	0	1	GJAF	
CCCCNc1ncc(C(=O)NCC2CCCCC2)c(-c2ccc(F)cc2)n1	82136300	SOJOGEZAQLHWRR-UHFFFAOYSA-N	384.499	4.805	0	1	GJAF	
Cc1ccc(-c2c(C)nn3c(NC4CCN(C(C)C)CC4)cc(C)nc23)cc1	95563382	WPLFLPVGADQMSM-UHFFFAOYSA-N	377.536	4.606	0	1	GJAF	
O=C(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(Cl)cc1	96922646	PDCATXDNNJBBKX-UHFFFAOYSA-N	396.859	4.720	0	1	GJAF	
O=C(O)c1ccc2nc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2c1	136781990	FJRSKRJSNXVBFF-UHFFFAOYSA-N	375.340	4.629	0	1	GJAF	
CCOc1cccc(F)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1ccc2ccccc2n1	167364266	VXUGTRVFSNHSBX-QRWLVFNGSA-N	378.447	4.882	0	1	GJAF	
COc1ccc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc1	169334492	MKEPVHMESYZXCZ-VIOWHOEJSA-N	375.468	4.841	0	1	GJAF	
Cc1cc(-c2nc3cc(F)c(C(=O)O)cc3[nH]2)ccc1-c1ccc(C(=O)O)cc1	586878765	JNBWLCOUTCPXQB-UHFFFAOYSA-N	390.370	4.741	0	1	GJAF	
FC(F)(F)Oc1ccc2nc(-c3ccnc(Cl)c3Br)[nH]c2c1	586979316	KXSAPJVSQNPSQH-UHFFFAOYSA-N	392.562	4.939	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(Cl)nc4[nH]3)cc2F)c1	587143554	IMKXQQPRSYNONJ-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cccc(Br)c2[nH]1	587202253	CPDYOPSIEMBXAY-UHFFFAOYSA-N	396.329	4.906	0	1	GJAF	
COC(=O)[C@H](OC)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1	587363267	QRLDPILTUZTESD-OAQYLSRUSA-N	377.396	4.517	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(Cl)cc1Br)O2	587378939	XAYYTUCZLGZSQP-KRWDZBQOSA-N	380.669	4.874	0	1	GJAF	
CC[C@H](C)c1ccc(NC(=O)C[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1	587389167	IUSGNKNOXFPCAR-WNSKOXEYSA-N	380.488	4.843	0	1	GJAF	
Cn1ccc([C@]2(c3ccc(Cl)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)n1	587501561	PBNXKKFPCSLCKT-HSZRJFAPSA-N	392.886	4.861	0	1	GJAF	
C[C@](Cl)(c1ccccc1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587546280	VKYOTEHXZOYSSS-QIJUGHKUSA-N	380.827	4.877	0	1	GJAF	
Cc1cccc2c1c([C@@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)cn2C	587574917	CTQLEURLYHTERP-QPPBQGQZSA-N	385.419	4.895	0	1	GJAF	
CC1=C(Br)[C@]2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587683856	PHWYMIIJCDSEDG-BJOHPYRUSA-N	389.106	4.780	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=COc3ccc(Cl)cc32)N1	587697137	LYIWXSNRFUYFQR-YPMLDQLKSA-N	394.671	4.926	0	1	GJAF	
COc1cc(C)c(CC[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cn1	587768524	DFZFCAWCDUGMJQ-MLGOLLRUSA-N	393.300	4.508	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(c2)CC(C)(C)O3)N1	587831131	GUYNLOLESHHGEG-JEOXALJRSA-N	390.296	4.925	0	1	GJAF	
COc1ccc(C[C@@H](C)c2nc3cc(C)cc(Br)c3[nH]2)cc1OC	587926659	MWQGIOMJMVOUEN-GFCCVEGCSA-N	389.293	4.997	0	1	GJAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2cncnc2[nH]1	587949694	YHOCOPKFWFVQQJ-ZRGWGRIASA-N	378.476	4.638	0	1	GJAF	
CN=c1[nH]c2cnc(Nc3ccc(C(F)(F)F)cc3)cc2n1Cc1ccccc1	1857592358	VUXRPGRQVLQBIS-UHFFFAOYSA-N	397.404	4.706	0	1	GJAF	
CC1=C[C@H](CNC(=O)C2CCCCC2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCCC1	2356311373	KAFAXUYXGUYVNO-BHDDXSALSA-N	388.596	4.550	0	1	GJAF	
CC(=O)OC[C@@H]1[C@@H]2[C@@H]3CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]21C	2356610977	DUQGTHMKPLWCMC-DDKJYEGWSA-N	390.564	4.996	0	1	GJAF	
CC=C(C)C(=O)OCc1c2c(c(OC)c3occ(C)c13)C=C[C@H](OC(C)=O)[C@H]2C	2356658303	NHAJMPARCGACSM-KDOFPFPSSA-N	398.455	4.821	0	1	GJAF	
C[C@@]1(C(=O)Nc2cnc3ccccc3c2)CCN1Cc1ccc2ccccc2c1	61906020	JXWANCPPEPRKCN-VWLOTQADSA-N	381.479	4.991	0	3	GJAF	
C[C@@H]1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccccc2Cl)CC1	13860161	XORPIXFTSZPDAY-QGZVFWFLSA-N	382.935	4.920	0	1	GJAF	
COc1ccc([C@@H]2[C@@H](CC[C@H](O)c3ccccc3)C(=O)N2c2ccccc2)cc1	27868895	BMEYORMCBCLNMP-TZRRMPRUSA-N	387.479	4.913	0	1	GJAF	
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c1C[C@H](O)CC2	38835621	IQPMSDJIRGAEEF-GFCCVEGCSA-N	384.785	4.852	0	1	GJAF	
CCCc1c(C)nc(N2C(=O)CS[C@H]2c2c(F)cccc2Cl)nc1C	40423478	QJFNJWCJXPTLNU-KRWDZBQOSA-N	379.888	4.617	0	1	GJAF	
COc1ccc2nccc(NC(=O)CNCc3ccc(-c4ccccc4)cc3)c2c1	45194342	LKCDAHBOUBXXMS-UHFFFAOYSA-N	397.478	4.639	0	1	GJAF	
CCC(O)(CC)CCCCC12CCC(COCC[C@@H](O)CCO)(CC1)CC2	82152360	ZMVGBVYGKZHBGH-HWELCPFYSA-N	384.601	4.589	0	1	GJAF	
Cc1ccc(CNC(=O)[C@H]2CCCN2c2nc(-c3cccc(F)c3)cs2)cc1	82195658	PSQJOQWNIYKQAD-HXUWFJFHSA-N	395.503	4.543	0	1	GJAF	
CC1(C)Oc2cc(C(=O)c3c[nH]c4ccccc34)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21	84669245	QWTJCXGRGYREOA-QGPMSJSTSA-N	391.467	4.520	0	1	GJAF	
FC(F)(F)c1cccc(Sc2ccc3nnc(Cc4cccs4)n3n2)c1	95603316	NKKNGGZQOBZRSX-UHFFFAOYSA-N	392.431	4.947	0	1	GJAF	
COc1cccc([C@H]2C3=C(O)CCCC3=Nc3nc(SC(C)C)nc(O)c32)c1	100703312	WQHZYGAQKKGTTK-INIZCTEOSA-N	397.500	4.905	0	1	GJAF	
COC(=O)[C@@H]1[C@@H](c2ccc(CCCCc3ccccc3)cc2)C[C@H]2CC[C@H]1N2C	100921393	WTXUQELELLOXJS-ZGFBMJKBSA-N	391.555	4.991	0	1	GJAF	
Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c([C@@H]2CCOC2)n1	144369101	CJZVCOMNWGENDF-OAHLLOKOSA-N	391.446	4.597	0	1	GJAF	
CCOc1cc(CN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1	169340294	APUJNIRZSAGHSM-UHFFFAOYSA-N	396.314	4.803	0	1	GJAF	
O=C(O)c1c[nH]c2cc(F)c(-c3ccc(OCC[C@@H]4CCOC4)cc3)c(F)c12	218000885	ZZNMWNXJMKTANA-LBPRGKRZSA-N	387.382	4.617	0	1	GJAF	
COc1ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)cc1O[C@@H]1C[C@H]2CC[C@H]1C2	253634242	RJSXJUGBWBWHSB-WTOJCKNJSA-N	378.428	4.504	0	1	GJAF	
Oc1cccc(CCCCc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1	586896591	UWDBTOFTPHRPND-UHFFFAOYSA-N	385.336	4.883	0	1	GJAF	
Fc1cc(F)c2[nH]c([C@H](c3ccc(Br)cc3)N3CCCC3)nc2c1	586986413	XFMUPXQBQNTOQE-KRWDZBQOSA-N	392.247	4.789	0	1	GJAF	
Oc1ccc2scc(-c3nc4c(Br)cnc(Cl)c4[nH]3)c2c1	587031747	ALROCAPWPWGYKM-UHFFFAOYSA-N	380.654	4.961	0	1	GJAF	
Cc1c(-c2nc3cc(C(F)(F)F)ncc3[nH]2)cnn1-c1ccc(Cl)cc1	587076710	ZUQQKUHWECTXOW-UHFFFAOYSA-N	377.757	4.791	0	1	GJAF	
Fc1cccc(Cn2nnc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)c2Cl)c1	587161227	LMQRXAGBPIXIDE-UHFFFAOYSA-N	396.640	4.969	0	1	GJAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C2=O	587348805	FDONRSRJAVGNCP-WRGFRKCQSA-N	394.442	4.654	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)c1ccc(C)c(C)c1)(c1ccccc1)O2	587404525	FUJDWYXBRCEYIF-RUZDIDTESA-N	385.463	4.938	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccn1-c1nc3ccc(C)cc3s1)O2	587414619	NOHCYVFKCIZILQ-LJQANCHMSA-N	389.480	4.993	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(-c4cccnc4)[nH]c4ccccc14)[C@@H](C2)C3=O	587438977	SINNQAVLPYGVPT-BXKMTCNYSA-N	382.419	4.727	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)cc(C=O)c1)CC2=O	587456766	BDYGUSDZYQYUOS-GOSISDBHSA-N	389.245	4.626	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(C(=O)c1cccc(C(F)(F)F)c1)CC2=O	587464184	KQGFZTWONXMLEC-FQEVSTJZSA-N	392.373	4.970	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCN([C@@H](C)c3ccccc3)CC1)CC2=O	587474041	CHYQTLJQTGRWQL-KRWDZBQOSA-N	379.500	4.906	0	1	GJAF	
Cc1c(Cl)ccnc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542801	JLPATLRDNOUVHG-LAUBAEHRSA-N	381.815	4.626	0	1	GJAF	
COc1c(F)cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F	587553442	BBCHINZZJWYNNB-PGRDOPGGSA-N	398.361	4.556	0	1	GJAF	
COc1ccc(CC[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F	587554511	KJGWPQAZGSZQOO-FPOVZHCZSA-N	394.398	4.503	0	1	GJAF	
CCCOc1cc2nc(CCOCc3ccccc3)[nH]c2cc1Br	587566071	SQRNJHFITDZDJU-UHFFFAOYSA-N	389.293	4.874	0	1	GJAF	
C[C@]1(c2c[nH]c3cc(F)ccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587569462	LMNWMBJRSJOOAG-NZQKXSOJSA-N	389.382	4.890	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1-c1cncnc1	587589480	WYNAWMXQWCIKAP-URXFXBBRSA-N	396.402	4.552	0	1	GJAF	
CO[C@H](c1ccccc1)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587795667	SBRMYCSSUWFXDG-RQUSPXKASA-N	378.285	4.725	0	1	GJAF	
Cc1ccc2c(c1C)[C@@]1(CCO2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587832721	CGIKMKCBGNHDCJ-FKIZINRSSA-N	390.296	4.765	0	1	GJAF	
COc1cccc(C2(c3nc4cc(Br)c(C)nc4[nH]3)CCCC2)c1	587931359	OFESTORILLZELU-UHFFFAOYSA-N	386.293	4.898	0	1	GJAF	
CCC[C@@H](C)[C@]1(c2ncco2)NC2(CC2)Cc2ccc(Br)cc21	961612219	FIKUPUXIDHLZSG-YJYMSZOUSA-N	375.310	4.795	0	1	GJAF	
CC1=C(Br)[C@H](c2ccc(F)cc2Cl)NC(c2ccccn2)=N1	1772607672	COFVFSZMDNGBQV-HNNXBMFYSA-N	380.648	4.592	0	1	GJAF	
COc1ccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC(F)F)c1	1857758675	HTPAVHNFFJDQMJ-UHFFFAOYSA-N	382.370	4.979	0	1	GJAF	
O=C(O)c1cccc(C=C2C[C@@H]3C[C@H](O)[C@H](C=C[C@H](O)C4CCCCC4)[C@@H]3C2)c1	2356331731	OINUMRGCICIETD-VDLPQLTJSA-N	396.527	4.673	0	1	GJAF	
CC=C(C)C(=O)OCc1c2c(c(OC)c3occc13)C=C[C@H](OC(C)=O)[C@@H]2C	2356545983	VHROMCDANKGQDY-UGSOOPFHSA-N	384.428	4.513	0	1	GJAF	
COc1ccc(C(c2ccc(OC)c(OC)c2)[C@@H](C)[C@@H](C)CCO)cc1OC	2356611968	PLIRGXSBVYCXHC-HOTGVXAUSA-N	388.504	4.508	0	1	GJAF	
Cn1c(SCc2ccc(F)cc2)nnc1-c1ccccc1Br	2523935	GPCNKVTYKIJJMG-UHFFFAOYSA-N	378.270	4.676	0	1	GJAF	
CC(=O)N[C@@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1	13737134	YBSHELNVURBFCN-NRFANRHFSA-N	381.520	4.932	0	1	GJAF	
c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccncc4)N3)n2)cc1	13863911	MUTDMJWUAKSDSX-GGAORHGYSA-N	391.478	4.929	0	1	GJAF	
O=C(c1cccs1)c1cnn2c(-c3cccc(NC(=O)C4CC4)c3)cccc12	28819327	AIDMHVGVAJWSHS-UHFFFAOYSA-N	387.464	4.642	0	1	GJAF	
O=C(O)C1CN(Cc2ccc(-c3cc4cc(OCC5CC5)ccc4o3)c(F)c2)C1	43153518	BYFKPGCGGJYLMW-UHFFFAOYSA-N	395.430	4.544	0	1	GJAF	
COc1ccc([C@@H]2CC(c3nc4ccccc4[nH]3)=NN2c2ccccc2)cc1OC	45283322	XDXAZWYFFUTPPU-NRFANRHFSA-N	398.466	4.936	0	1	GJAF	
COc1cccc([C@@]23CC[C@@H](C2)N(CCCC(=O)c2ccc(F)cc2)CC3)c1	60163869	KFUNFKVDSTVFRW-XUZZJYLKSA-N	381.491	4.993	0	1	GJAF	
CCOP(=O)(OCC)C(Nc1ccccc1O)P(=O)(OCC)OCC	64633965	WCQVYBBYKGAMND-UHFFFAOYSA-N	395.329	4.620	0	1	GJAF	in-vitro
C[C@]1(C(=O)O)CC(c2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)=NO1	66075559	YLDWAFKIYBLEKQ-LJQANCHMSA-N	388.345	4.617	0	1	GJAF	
CO[C@H](c1ccc(C(C)=O)cc1)C(F)(F)C(=O)C12CC3CC(CC(C3)C1)C2	95585097	SGTRIUAWIMXEQS-KXDMBUCYSA-N	376.443	4.998	0	1	GJAF	
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(CN3CCCCC3)ccc21	103245908	UWNUOIHSSBTGRY-VWLOTQADSA-N	396.550	4.927	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(F)cc2)C2=C(O)CCCC2=N1	104003881	XXWJLRLNBWINGJ-OAQYLSRUSA-N	391.446	4.976	0	1	GJAF	
CC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc3ccccc3c2)ncc1F	142144096	VBZWBKNTEXJVPI-IFXJQAMLSA-N	394.450	4.923	0	1	GJAF	
O=C1c2ccccc2-c2c(Cc3nc4ccccc4o3)cnc3ccc(O)c1c23	586988445	RQCUAWKLPPGXRW-UHFFFAOYSA-N	378.387	4.884	0	1	GJAF	
Oc1c(F)cc(F)cc1-c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	587134688	VJVSARUCUUASSE-UHFFFAOYSA-N	393.109	4.995	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)c1ccc(F)cc1)(c1ccc(F)cc1)O2	587384310	JPCRFCXMSYACIK-HSZRJFAPSA-N	393.389	4.599	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cccc(N3CC(C)(C)C3=O)c1)CC2=O	587474480	FLXXVHNPPLXGOF-DEOSSOPVSA-N	393.483	4.598	0	1	GJAF	
C[C@@H]1CN(Cc2ccccc2)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587517741	UAQCGRBANATHMB-AVRWGWEMSA-N	375.512	4.811	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cc(F)ccc2o1	587571932	SHNJCZXKDKRVKK-SIKLNZKXSA-N	376.339	4.980	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1cc[nH]c1	587591821	XBTGWPRUMMVOSG-URXFXBBRSA-N	383.403	4.626	0	1	GJAF	
CC(C)(C)c1[nH]c2c(C(=O)O)cccc2c1[C@](O)(c1ccccc1)C(F)(F)F	587638435	YAMHWPIRVPENKU-HXUWFJFHSA-N	391.389	4.962	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OC(C)(C)C)n2)N1	587767475	BBACVMRTUSCFMB-ADLMAVQZSA-N	393.300	4.784	0	1	GJAF	
Cc1ccc(/C=C/[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587767842	JWXCMVOVOXOGHB-JQEMZSCMSA-N	375.285	4.889	0	1	GJAF	
Cc1cnc2[nH]cc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2c1	587803926	QCOJPXDGCVENHX-JEOXALJRSA-N	388.284	4.571	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C(=O)C3CC3)c2)N1	587814027	FOAVOFFLFXACMD-NSPYISDASA-N	388.280	4.805	0	1	GJAF	
CCC[C@]1(c2c(C)c3ccccc3n2C)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963029058	PNQDUKKLLORRKR-GKVSMKOHSA-N	387.527	4.584	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)[C@H](C(C)=O)c1ccccc1C(=O)O	963244327	WBKSCMYADVWIJQ-OAEOJWKDSA-N	379.500	4.629	0	1	GJAF	
COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)c(F)c3)cc1)CC2	1857654717	MOSLJEMPRGVEKD-UHFFFAOYSA-N	393.458	4.774	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](CCCCCCN(C)Cc1ccccc1)OC2=O	1911584235	UNBKKQWCMJPPGT-NRFANRHFSA-N	397.515	4.998	0	1	GJAF	
O=C(Nc1cc(F)ccc1F)[C@@H]1C(=O)N2c3ccccc3Sc3cccc1c32	26173782	NFZJDVXEIPIQQA-GOSISDBHSA-N	394.402	4.830	0	1	GJAF	
COC(=O)c1c(NC(=O)Nc2cccc3ccccc23)cc(C(C)(C)C)n1C	28221077	XIKOLGCMIGCYAX-UHFFFAOYSA-N	379.460	4.906	0	1	GJAF	
CCCCOc1ccc(C(=O)n2c(C)c(C(=O)O)c3cc(OC)ccc32)cc1	28360616	FFDFWESIOXOETM-UHFFFAOYSA-N	381.428	4.524	0	1	GJAF	
O=C(c1ccc(-c2ccccc2)cn1)N1CCC(c2nc3ccccc3[nH]2)CC1	40897855	XLAQCDVBVVLGIG-UHFFFAOYSA-N	382.467	4.645	0	1	GJAF	
CC(=O)[C@H]1CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)OC1=O	49792670	LUALZWQHRACQND-SPVWCITHSA-N	382.500	4.529	0	1	GJAF	
O[C@@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1)c1ccccc1	71317923	RESPJLCKLFXXCY-SDHOMARFSA-N	387.523	4.689	0	1	GJAF	
CC1CCN(C(=O)c2cnc(NCc3ccccc3)nc2-c2ccccc2)CC1	82214744	XVOUNFOHBXDXNF-UHFFFAOYSA-N	386.499	4.628	0	1	GJAF	
COc1ccc([C@@]2(c3cccc(-c4cc(Cl)ccc4F)c3)COC(N)=N2)cc1	95576948	UUWQNWDGYVGXQT-JOCHJYFZSA-N	396.849	4.743	0	1	GJAF	
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@H]3CN=C4C=C(O)[C@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@]12C	100738384	QSCGAVYHYGPGTM-UIMFAWHWSA-N	384.564	4.512	0	1	GJAF	
CNC(=O)c1ccc(NC(=O)c2cc3c(C)nn(C4CCCCC4)c3s2)cc1	116851540	LNAGWGMVUMSXLU-UHFFFAOYSA-N	396.516	4.523	0	1	GJAF	
COc1cccc([C@H](Cc2ccccc2)N2CCN(C3CCCCC3)CC2)c1	169317897	ASMLZGGQTADEGG-VWLOTQADSA-N	378.560	4.929	0	1	GJAF	
c1nc(N2CCC[C@H](CC3CCCCC3)C2)c2ccc(N3CCOCC3)cc2n1	205136044	WBCUAXNCFNJLDW-HXUWFJFHSA-N	394.563	4.653	0	1	GJAF	
COc1cc(/C=C/c2nc3c(C)cnc(Cl)c3[nH]2)ccc1Br	586977829	TXQVZCZIWLRTOX-GQCTYLIASA-N	378.657	4.861	0	1	GJAF	
FC(F)(F)c1ccn(CCc2nc3ccc(OCc4ccccc4)cc3[nH]2)n1	587117505	CPTXLFSXZFRBTK-UHFFFAOYSA-N	386.377	4.600	0	1	GJAF	
CS(=O)(=O)c1ccc2nc(/C(=C\c3ccc(F)cc3)c3cccs3)[nH]c2c1	587162948	DEDXINAYYYTSQF-WJDWOHSUSA-N	398.484	4.756	0	1	GJAF	
CCS(=O)(=O)c1ccc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc2c1	587165007	IIDVYZKRWQLTJI-UHFFFAOYSA-N	386.473	4.891	0	1	GJAF	
CC[C@@H]1CN=C(Nc2ccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)S1	587415439	SEWLGVMOUWQEHL-ZHRRBRCNSA-N	395.528	4.751	0	1	GJAF	
CCOc1cc2c(cc1[C@@H]1CC(=O)c3ccc4c(c3O1)CCCC4)O[C@@H](C)C2	587536229	SJEXVEFLJYLGFL-PSLXWICFSA-N	378.468	4.994	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccnc1C(F)(F)F	587553577	FVNHEQJFHLORIB-QAPCUYQASA-N	387.313	4.509	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)c(F)c(F)c2F)N1	587714486	AAHQDZFKPSGEAX-XABCROFNSA-N	392.165	4.768	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3cccc(F)c3n2)N1	587738361	NNKUTZBYYQGVAH-DGIBIBHMSA-N	389.243	4.899	0	1	GJAF	
CCCSc1ncc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1	587848719	XQCLPVHRYYZOKI-QFYYESIMSA-N	396.329	4.504	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc([C@H]3C[C@H]3C)s2)N1	587851897	DCNQOCNTMCSNOM-AHOIYQFTSA-N	381.314	4.792	0	1	GJAF	
O=C(Nc1nc(-c2cccs2)nc2cn(-c3ccccc3)nc12)c1ccccc1	653766321	LFCBEJQCVFVGBU-UHFFFAOYSA-N	397.463	4.796	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@@]1(CCC(C)(C)[C@@]34CC[C@@H](C3)C(C)(C)[C@H]14)NCC2	962927520	VZIVMTPGINZFAE-FBESYSLLSA-N	394.603	4.992	0	1	GJAF	
Cc1ccc(C[C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(C)c1	963177357	IKOKRCWKIVYNKT-MSOLQXFVSA-N	397.824	4.858	0	1	GJAF	
Cn1ccnc1[C@H]1c2ccc3cccnc3c2Oc2nc3c(c(N)c21)CCCCC3	1857595274	AGZJRAXBRUWPDF-SFHVURJKSA-N	397.482	4.500	0	1	GJAF	
Cc1ccccc1NC(=O)CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21	1857605310	ORTFEPIHFTWVEK-UHFFFAOYSA-N	399.450	4.739	0	1	GJAF	
COc1cc(O)c(-c2c(C)cc(OC)c3c(O)cccc23)c2c1C(C)=N[C@H](C)C2	2356755087	GPWAEBFQEPWECQ-CYBMUJFWSA-N	391.467	4.997	0	1	GJAF	
CC1(C(=O)O)CCN([C@@H]2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1	64454008	HDDLHPPRMNRBQB-GJZUVCINSA-N	389.539	4.811	0	1	GJAF	
CC[C@H](C)Cn1c(CC(C)C)nc2c(NCCc3cccc(F)c3)ncnc21	82179648	FXEZZUPWXVGIGL-INIZCTEOSA-N	383.515	4.865	0	1	GJAF	
Cn1cc(C(=O)Nc2ccccc2F)c(Oc2cccc(C(F)(F)F)c2)n1	103294789	FOOCSOPZKDHQTA-UHFFFAOYSA-N	379.313	4.623	0	1	GJAF	
O=C1c2ccccc2[C@]2(c3ccc(Cl)cc3)N(Cc3ccc(F)cc3)CCN12	115655895	QQKYURINTAHTSK-HSZRJFAPSA-N	392.861	4.652	0	1	GJAF	
CC1=NC(C)=C(C#N)[C@H](c2cc(Br)ccc2OC(F)F)[C@@H]1C#N	213372270	GSZGPEGDPSVDHI-IUODEOHRSA-N	380.192	4.546	0	1	GJAF	
CCc1nc(Nc2ccc(C(C)(C)C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1	219572950	FTDOHRLSQMMQMF-UHFFFAOYSA-N	396.878	4.860	0	1	GJAF	
Fc1cc(-c2cccnc2OCC(F)(F)F)ccc1-c1cnc2[nH]ccc2n1	224727874	OOBRTAIIICZXIC-UHFFFAOYSA-N	388.324	4.767	0	1	GJAF	
COc1ccc2nc(-c3nc4c(Br)c(F)ccc4[nH]3)sc2c1	587034876	IKLCBGHLLNQKHG-UHFFFAOYSA-N	378.226	4.750	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1cccc2c1N(CC2)C(=O)C3	587105989	IYNFOPGLPOGSMJ-UHFFFAOYSA-N	388.426	4.558	0	1	GJAF	
CC[C@H](Oc1ccccc1F)c1nc2cc(Br)cc(C(=O)O)c2[nH]1	587155971	PKPXCZKVGWNWGB-ZDUSSCGKSA-N	393.212	4.693	0	1	GJAF	
NC(=O)c1ccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1	587158668	JGNSLHHJHSCFEV-IBGZPJMESA-N	395.821	4.623	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(Cl)c(F)c(F)c2[nH]1)C(C)(C)C	587204826	MCIRSARIKOXRFP-LLVKDONJSA-N	387.858	4.976	0	1	GJAF	
Nc1cccc(C(=O)O)c1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	587248837	XMVAMBGRGRRMQU-UHFFFAOYSA-N	389.255	4.548	0	1	GJAF	
Nc1ccc(/C=C\c2nc3c(Br)ccc(Br)c3[nH]2)cc1	587251804	OJYXCSCUJWJSFD-BAQGIRSFSA-N	393.082	4.841	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(F)cc(C(=O)OC(C)(C)C)cc1F)O2	587381822	LUGKZSAQFSHGRU-QGZVFWFLSA-N	389.398	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1nc(-c3ccc(Cl)cc3)no1)CC2=O	587463260	UOKUIEIEMFTVQR-KRWDZBQOSA-N	384.819	4.755	0	1	GJAF	
O=C1C[C@@](c2ccc(Cl)cc2)(c2ncccn2)Oc2c1ccc1c2CCCC1	587501532	OTRVPWZGWSLWNE-HSZRJFAPSA-N	390.870	4.918	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)c(O)cc1F	587558442	SGMDSLPLDLYEAM-PXNSSMCTSA-N	386.762	4.593	0	1	GJAF	
COc1ccc([C@@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587598141	ASTMXLALMBMBIJ-ZJSXRUAMSA-N	388.419	4.668	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3ccc(Cl)nc32)N1	587707402	VIYNXRDAAPFHGR-MGNBDDOMSA-N	395.703	4.751	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCCF)cc2)N1	587721528	WJSSSKGYZSMEKP-BUXKBTBVSA-N	396.275	4.734	0	1	GJAF	
COc1ccc(C=O)cc1-c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	587788154	XWGVAGCPMVRVFS-UHFFFAOYSA-N	399.166	4.832	0	1	GJAF	
Cc1ccc2nc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)[nH]c2c1	587801939	INIWGCQPVZESBB-JEOXALJRSA-N	388.284	4.571	0	1	GJAF	
COc1ccc([C@]2(C3CC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587810596	TUUOCTLWBRFGCH-YUNKPMOVSA-N	390.296	4.785	0	1	GJAF	
C[C@H](O)[C@]1(C2(C)CCCCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587825226	GNIIQFTVDXLFDZ-NQCMUKECSA-N	384.333	4.669	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(S)[nH]c3ccccc23)N1	587844509	NZHFESBKRDAPCP-HUTHGQBESA-N	391.309	4.982	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCSc3ccccc32)N1	587859592	XMLZMBQSWIBSJU-BBATYDOGSA-N	378.310	4.862	0	1	GJAF	
CC(C)COc1cc2nc(C[C@H]3CCC(=O)[C@H]3C)[nH]c2cc1Br	587964179	ZKCGGJANIJLHMX-NWDGAFQWSA-N	379.298	4.518	0	1	GJAF	
Cc1scnc1C(=O)Nc1ccc(N2Cc3ccccc3C2=O)c(Cl)c1	653722783	DHBPCATYNFLMAN-UHFFFAOYSA-N	383.860	4.518	0	1	GJAF	
O=C(N[C@@H](Cc1ccccc1)c1ncc[nH]1)C(c1ccccc1)c1ccccc1	13741264	OXWGOFHIZVUDGE-QFIPXVFZSA-N	381.479	4.642	0	1	GJAF	
c1ccc(-c2nc3ccc(CCN4CCN(c5ccccc5)CC4)cc3[nH]2)cc1	28368232	LCOXKZYCBKEFQL-UHFFFAOYSA-N	382.511	4.595	0	1	GJAF	
CSc1nc(NCCc2ccccc2)c2cnn(/C=C\c3ccccc3)c2n1	28569816	DUXDISAWDNYZOU-SQFISAMPSA-N	387.512	4.831	0	1	GJAF	
N[C@H]1CCC[C@H](N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1	28826315	PWHUNEYTGAIZLZ-VXKWHMMOSA-N	389.543	4.789	0	1	GJAF	
Cc1ccc(S(=O)(=O)N2N=C3CCCC[C@H]3[C@H]2c2ccc(Cl)cc2)cc1	43019341	NDKMHLKLWMXKIY-UYAOXDASSA-N	388.920	4.940	0	1	GJAF	
O[C@@H](COc1ccc(Cl)cc1)CN1CC=C(c2ccc(Cl)cc2)CC1	43067818	DNLUSFKWTJGATL-LJQANCHMSA-N	378.299	4.522	0	1	GJAF	
O=C(Nc1cccc(Cl)c1)C(Br)(C(F)(F)F)C(F)(F)F	68575793	UEFARVDSOLDGQE-UHFFFAOYSA-N	384.501	4.537	0	1	GJAF	biogenic
O=c1c(Cl)cn(Cc2coc(-c3ccc(C(F)(F)F)cc3)n2)cc1Cl	72182987	NHDUWOWLCJRZGT-UHFFFAOYSA-N	389.160	4.877	0	1	GJAF	
CCCCNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2cccc(C)c2)n1	82146058	YELUKLDCFPTGDX-ROUUACIJSA-N	380.536	4.782	0	1	GJAF	
CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2ccccc2F)C1	82151327	WIYUPHFLWKXOMH-HOTGVXAUSA-N	396.510	4.755	0	1	GJAF	
CCC/C=C1\OC(=O)C2=C[C@@H]3CC[C@]21[C@@]1(OC(=O)C2=C1CCC=C2)[C@@H]3CCC	100772637	DZMFTLLDUYBHLI-ULQQCHIFSA-N	380.484	4.922	0	1	GJAF	endogenous,in-man
Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnncc2[nH]1)C(F)(F)F	103250801	YGMWYZPIFDQGCI-IBGZPJMESA-N	395.400	4.609	0	1	GJAF	
CCOc1nn(-c2ncc(CC)cn2)c(C)c1Oc1ccccc1C(F)(F)F	299856383	BRLIJZGSSJWVMD-UHFFFAOYSA-N	392.381	4.743	0	1	GJAF	
CCCCOCCCN1COc2cc3c(cc2C1)C=C(c1ccc(O)cc1)CO3	473151251	OPUQOPRKOURHJI-UHFFFAOYSA-N	395.499	4.684	0	1	GJAF	
Fc1cc2nc(-c3csc(=Nc4cccc5ncccc45)[nH]3)[nH]c2c(F)c1F	587016965	GHATUTRWVYBZDX-UHFFFAOYSA-N	397.385	4.817	0	1	GJAF	
Sc1nnc(SCc2nc3ccc(OCc4ccccc4)cc3[nH]2)s1	587024879	GHPXJPKZCAPZQJ-UHFFFAOYSA-N	386.527	4.574	0	1	GJAF	
Clc1cnn(COc2cccc(-c3nc4ccc5c(c4[nH]3)CCCC5)c2)c1	587081807	GKVITOAMAOSWHO-UHFFFAOYSA-N	378.863	4.995	0	1	GJAF	
N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2cccc(Cl)c2[nH]1	587258822	UDEIJTNBVBDZEY-KRWDZBQOSA-N	378.863	4.788	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3ccccc3OC2)[C@@H]1c1ccc(F)cc1	587355076	CHJKJOGGBZOZSQ-VWNXMTODSA-N	390.410	4.654	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn(C)c1Oc1ccc(Cl)cc1)O2	587380236	RBZDQSYERALEOH-SFHVURJKSA-N	397.862	4.771	0	1	GJAF	
Cc1cccc(N2CCC([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)CC2)n1	587513870	LKONCOUHBFYEFE-JOCHJYFZSA-N	376.500	4.519	0	1	GJAF	
O=C1C[C@H](c2ccccc2OC[C@@H]2CCCO2)Oc2c1ccc1c2CCCC1	587530577	DOLYXJUKZUGORT-GAJHUEQPSA-N	378.468	4.830	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCC[C@H]2c1ccccn1	587587929	OQLFTUGNFSEWOI-JBUDQFAYSA-N	387.435	4.845	0	1	GJAF	
COc1cc(-c2c(C)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)ncn1	587628293	RMUXTEVWGCPBEL-UHFFFAOYSA-N	375.272	4.980	0	1	GJAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1CCCCc1ccccn1	587656792	PBHMDMLYCQXZRY-UHFFFAOYSA-N	391.421	4.760	0	1	GJAF	
COc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1Cl	587693190	IUBJPLFUCJLUKV-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
COc1cccc(F)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587716092	DJNDYSPQUTVWON-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
CSC[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587848528	XDBPVQZUPHDKTB-KPZWWZAWSA-N	380.326	4.729	0	1	GJAF	
COc1cccc(Cc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1	587932847	WJYXARJGHWRCHM-UHFFFAOYSA-N	385.183	4.944	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@H](c1cc(C(F)(F)F)ccc1F)NCC3	963046557	KQLBVBXTIAZXIA-IBGZPJMESA-N	376.353	4.636	0	1	GJAF	
O=C(O)CCC[C@@]1(c2cccc(Cl)c2)c2ccc(F)cc2C[C@H]2CCCN21	963093522	AFDHRXJIEOKMPZ-DENIHFKCSA-N	387.882	4.998	0	1	GJAF	
COc1cccc([C@@]2(c3cccc(C)c3)c3ccc(F)cc3C[C@@H]3CCCN32)n1	963104203	HTEIMPAQJDWRNI-SQJMNOBHSA-N	388.486	4.850	0	1	GJAF	
O=C(NC1CC(F)C1)c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1	1772577244	FREGBAYUBRTXNM-UHFFFAOYSA-N	387.361	4.590	0	1	GJAF	
O=C(O)c1ccc(OCc2ccc(Cl)cc2)c(NC(=O)c2ccccc2)c1	1772596812	MWTDILJXFCREEP-UHFFFAOYSA-N	381.815	4.870	0	1	GJAF	
CC=C(C)C(=O)O[C@](C)(CCC(C)C)[C@H]1Cc2cc3ccc(=O)oc3cc2O1	2356311554	BTSHVDOQHPROSU-NFBKMPQASA-N	384.472	4.801	0	1	GJAF	
COc1cc(O)c(-c2ccc(O)c3c(OC)cc(C)cc23)c2c1C(C)=N[C@H](C)C2	2356533588	LHRYTRIXHHUCIK-CYBMUJFWSA-N	391.467	4.997	0	1	GJAF	
COc1cc(F)ccc1COc1ccc2c(-c3ccccc3OC)noc2n1	205223657	IMSQMPRWHUOAGC-UHFFFAOYSA-N	380.375	4.625	0	3	GJAF	
CCCCCCC1=NOC[C@@]1(C)C(=O)NCc1ccc(OC(F)(F)F)cc1	4274752	RZVPLFBUTZUVPV-GOSISDBHSA-N	386.414	4.564	0	1	GJAF	
CC(C)=C1[C@H]2CC[C@@H]1[C@H]1C(=O)N(c3nc(-c4ccc(F)cc4)c(C)s3)C(=O)[C@H]21	13139565	MXZBUTLPJRKJDV-CYGHRXIMSA-N	396.487	4.739	0	1	GJAF	
Fc1cnc(-c2cc(-c3cnnc(-c4ccncc4F)c3)ccc2F)c(F)c1	13686151	IBIAGNJTCFFVTB-UHFFFAOYSA-N	382.320	4.824	0	1	GJAF	
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](O)C1	26274250	UJWXPHLWGVGIBB-DLBZAZTESA-N	386.455	4.559	0	1	GJAF	
C[C@H]1CN(CCc2cccs2)CC[C@@H]1N(C(=O)c1ccco1)c1ccccc1	26741363	BLTSMIPUZBPCHW-RXVVDRJESA-N	394.540	4.941	0	1	GJAF	
COc1ccc2c(c1)CN(C(=O)N1CCC(Cc3ccccc3)CC1)CCS2	35283046	JRGAOAKWODYPSV-UHFFFAOYSA-N	396.556	4.678	0	1	GJAF	
NC(=O)c1ccc(-n2c3c(c4ccccc42)C(=O)CCC3)c(-c2ccccc2)c1	40876989	SGAPLTGHUHVCLT-UHFFFAOYSA-N	380.447	4.915	0	1	GJAF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(OC[C@H]3CCCCO3)c2)[nH]1	40936718	PRQRLZYXQRTKCN-QGZVFWFLSA-N	399.491	4.948	0	1	GJAF	
COc1ccccc1C(=O)Nc1cccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1	49111741	OSVPUXFRMNLWJO-RTWAWAEBSA-N	386.451	4.690	0	1	GJAF	
Cc1c2c(nn1CC(=O)N1c3ccccc3Sc3ccccc31)CCCC2	95580573	LJIJIUDRBYECJF-UHFFFAOYSA-N	375.497	4.900	0	1	GJAF	
O=C(NC1CCCCCC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1	95598445	CHCVHYYZXOYBSA-UHFFFAOYSA-N	375.900	4.537	0	1	GJAF	
Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2	101383338	KJFSUONZDZKWIS-UHFFFAOYSA-N	384.361	4.663	0	1	GJAF	
N=C1N[C@@H](c2cccc(Br)c2)C[C@H]2CC[C@H](CCc3ccccc3)N12	103262070	GSPWDHGYSZLZLT-XUVXKRRUSA-N	398.348	4.884	0	1	GJAF	
CC(C)(C)CNC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1	148220927	FCOHDTPCLUJXNR-UHFFFAOYSA-N	376.460	4.788	0	1	GJAF	
COc1ccc(CN[C@H](c2ccc[nH]2)c2nnc(-c3cccc(Cl)c3)o2)cc1	169307905	IMNYSQPYDDMLOT-LJQANCHMSA-N	394.862	4.606	0	1	GJAF	
C[C@@H](N)c1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2	208058756	ZLHSSPGBVDCBAS-QGZVFWFLSA-N	397.526	4.931	0	1	GJAF	
CCC(=O)N[C@@H]1CCCc2c1cncc2N1C(=O)c2ccc(Cl)cc2[C@H]1CC	224484329	CQMOVLILPICCQB-RTBURBONSA-N	397.906	4.750	0	1	GJAF	
Cc1nc(-c2c[nH]cc2-c2nc3ccc(Br)c(F)c3[nH]2)cs1	587022229	WDZCQJOAKMVAAB-UHFFFAOYSA-N	377.242	4.892	0	1	GJAF	
Cc1cc2[nH]c([C@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)nc2c(C)n1	587032168	RNAMPHNXCZVPDK-FUEWVNAISA-N	399.545	4.702	0	1	GJAF	
O=c1ccc(-c2nc3ccc(F)cc3[nH]2)cn1Cc1ccc(Cl)cc1Cl	587058942	SXGPKOXCPUDHON-UHFFFAOYSA-N	388.229	4.886	0	1	GJAF	
CC(C)COc1cc2nc(C(F)(F)c3ccccn3)[nH]c2cc1Br	587088793	CDGAHRAGIAMMAC-UHFFFAOYSA-N	396.235	4.895	0	1	GJAF	
CC(C)[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336254	JSGFKJHXKHJGSO-JTHBVZDNSA-N	377.415	4.837	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(Cc1ccc(Cl)cc1Br)O2	587376644	JTTXFXPVBAISCL-SFHVURJKSA-N	394.696	4.960	0	1	GJAF	
COc1ccccc1-c1nc2ccccn2c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587394245	RSFQUKVYSHGHKI-FQEVSTJZSA-N	399.450	4.607	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)ncc1Br)CC2=O	587459297	NYTAZGSRJXXIGM-HNNXBMFYSA-N	396.668	4.862	0	1	GJAF	
C[C@]1(c2ccc(O)c3ncccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587585751	HOKUCWBZPHJSNS-GBXCKJPGSA-N	399.402	4.523	0	1	GJAF	
Cc1cc(/C=C/[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C)n1	587767314	AJRHDUGMHRIWBQ-JJDIVQDBSA-N	375.285	4.889	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc2ccccc2[nH]1	587863123	CVDZSWFIRHFGRI-UHFFFAOYSA-N	385.345	4.747	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H](C)Oc1cccc(Cl)c1	587870965	MORHNECBOASPSL-CYBMUJFWSA-N	388.826	4.849	0	1	GJAF	
CCCOc1cc2nc(Cc3cccc(OC)c3)[nH]c2cc1Br	587930972	KSAOUDVWISENPG-UHFFFAOYSA-N	375.266	4.714	0	1	GJAF	
COc1ccc([C@H](c2ccccc2)c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1	587931539	AKAQTILGKSJQLZ-INIZCTEOSA-N	384.361	4.512	0	1	GJAF	
COc1ccc2c(c1)C[C@H](c1nc3cc(F)cc(Br)c3[nH]1)CC2	587946058	IXMGPRJVEYRLEE-LLVKDONJSA-N	375.241	4.746	0	1	GJAF	
COc1ccccc1/C=C/[C@@]1(c2ccccc2)c2ccsc2CCN1C(N)=O	962719327	ZYFOJNWJSSIYOZ-RBNVVWFDSA-N	390.508	4.651	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@H](c1cc2ccccc2nc1Cl)NCC3	963031063	GZFZFKVUFDYLDW-OAQYLSRUSA-N	375.859	4.680	0	1	GJAF	
CCN(CC)CCn1c(Cc2ccc(Cl)cc2)nc2cc(C(C)=O)ccc21	1857562528	FIJCSQMRNIRDOO-UHFFFAOYSA-N	383.923	4.825	0	1	GJAF	
CC1=C[C@H](CNCc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1	2356557382	MGJVBLWNXOIENF-HBMCJLEFSA-N	396.579	4.949	0	1	GJAF	
COCCn1c(C)c(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c2cccc(OC)c21	13817341	RGLUCTFRNHDAOB-OAEOJWKDSA-N	398.547	4.549	0	1	GJAF	
O[C@H](CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1	13861797	QUMFNBUYHPAERD-HSZRJFAPSA-N	380.919	4.739	0	1	GJAF	
CC(C)=C/C=C/[C@@](C)(O)CCOc1ccc(CCNC(=O)c2ccccc2)cc1	14683086	LDJGFVIFCPBTNK-ZLSCPPGSSA-N	393.527	4.701	0	1	GJAF	
CN1CCC[C@@H]1CCn1c(Cc2ccc(Br)cc2)nc2ccccc21	29131377	GPZRERIINHYUDV-GOSISDBHSA-N	398.348	4.874	0	1	GJAF	
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cccnc1	35847838	PJHDLAYUOWOWCS-UHFFFAOYSA-N	399.372	4.913	0	1	GJAF	
CCSC(=S)SCC(=O)c1cccc(C(=O)NCc2ccccc2)c1	40835771	XOMSNPDAEZWQPV-UHFFFAOYSA-N	389.567	4.571	0	1	GJAF	
CC1(C)C[C@@H](O)C[C@@](C)(CNc2cncc(Oc3cccc4cccnc34)n2)C1	82068893	VUQFSCABFQEZOI-UZUQRXQVSA-N	392.503	4.806	0	1	GJAF	
Nc1scc(CN2CCc3ccccc3C2)c1C(=O)c1ccc(Cl)cc1	96914667	XKOOKADFGZCBEH-UHFFFAOYSA-N	382.916	4.773	0	1	GJAF	
O=C(O)c1csc(-n2nc(-c3ccc(C(F)(F)F)cc3)c3ccccc32)n1	103254821	GEKPHMSJCFJOOX-UHFFFAOYSA-N	389.358	4.866	0	1	GJAF	
Cc1ccc(C[S@](=O)Cc2ccc(C(=O)N[C@H]3CCC[C@@H](C)[C@H]3C)o2)cc1	195237514	XLVUKCDHZGQRQW-PIDRKIOGSA-N	387.545	4.591	0	1	GJAF	
CN(CCCCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1	299853775	PVVIEONXARUYJF-UHFFFAOYSA-N	378.516	4.755	0	1	GJAF	
Cc1cc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2cc1C	586921071	BPLNFINOEUJPOR-UHFFFAOYSA-N	376.481	4.821	0	1	GJAF	
Brc1ccc(COc2ccccc2-c2nc3cnccc3[nH]2)cc1	586999083	VBZSSRDKVJYUBI-UHFFFAOYSA-N	380.245	4.966	0	1	GJAF	
Cc1nc(-c2ccccc2)sc1Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1	587012989	XFCGBGQIFKMNCK-UHFFFAOYSA-N	389.459	4.910	0	1	GJAF	
O=C1CCc2cc3[nH]c(-c4ccc(-c5ccc(Cl)cc5)nc4O)nc3cc2N1	587077479	YXADHSKXKXXDFR-UHFFFAOYSA-N	390.830	4.536	0	1	GJAF	
COc1cncc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12	587109194	CKNACVXGEVUNKW-UHFFFAOYSA-N	375.272	4.595	0	1	GJAF	
C[C@@H](c1nc2cccc(C(=O)O)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587130516	SWYRICGVGMEXTB-YFKPBYRVSA-N	390.724	4.596	0	1	GJAF	
Fc1cc(Br)ccc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	587143055	UMPANOOCIWYJOD-UHFFFAOYSA-N	395.541	4.545	0	1	GJAF	
COc1cccc(-c2cc(F)cc(-c3nc4nc(Br)c[nH]c-4n3)c2)c1	587160630	XTSCHMXVJKMPPE-UHFFFAOYSA-N	399.223	4.549	0	1	GJAF	
C[C@@]1(c2cc(F)c(N)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587330187	FYPSKPUGCSONPE-KNQAVFIVSA-N	399.368	4.666	0	1	GJAF	
C[C@]1(c2cccc3ncoc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587344987	HZFYUSJFUBNXIT-NZQKXSOJSA-N	389.382	4.947	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(Br)c1OC)CC2=O	587457232	WTGKWXBQJAAWAQ-QGZVFWFLSA-N	391.261	4.822	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]3CN(Cc4ccccc4)C[C@H]31)CC2=O	587485772	KIRZFKWNHAFTSG-IOZGHAEBSA-N	391.511	4.591	0	1	GJAF	
C[C@@]1(c2ccc(N)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587545829	POZQKTOFPPMIKI-RXVVDRJESA-N	381.815	4.505	0	1	GJAF	
CC(C)C[C@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589669	WSJZZUXRCHFVKN-NFBKMPQASA-N	375.424	4.690	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cnccc2s1	587618141	NBVMWSDAXGJGOF-GHTZIAJQSA-N	375.405	4.705	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNc3cc(Cl)ccc32)N1	587700767	SSFMBKJSXIJDIG-YPMLDQLKSA-N	395.703	4.835	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3cc(Cl)ccc32)N1	587701523	UVIRCWCZVNUSCM-MLCYQJTMSA-N	396.687	4.802	0	1	GJAF	
CCOc1ccc(C)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587801682	MZQPGKLYQZZSLS-BLVKFPJESA-N	378.285	4.919	0	1	GJAF	
CC(=O)c1ccccc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587815412	MLJXADLGVJXJPN-JEOXALJRSA-N	376.269	4.589	0	1	GJAF	
CC(C)Cc1ncc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)s1	587852929	JKSRUHDGOITALW-BTDLBPIBSA-N	383.330	4.867	0	1	GJAF	
Cc1nc2sc3ccccc3n2c1C(=O)Nc1ccc(Br)cc1	653813137	AWFWOTUNFYYICK-UHFFFAOYSA-N	386.274	4.872	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@@]12CCCCc1cc(N)ccc12	962369468	DGXSDWGDBUKXPQ-QHCPKHFHSA-N	377.557	4.697	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1cnc(-c3ccccc3F)s1)N(C)[C@H](C)C2	962629755	PYHPTARUGPCEJG-XCLFUZPHSA-N	398.503	4.932	0	1	GJAF	
CCCC[C@@]1(Cc2ccccc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962970204	QZVOBGTYUKLXRU-UTKZUKDTSA-N	393.861	4.845	0	1	GJAF	
CSc1nc(NCc2ccccc2)c2ccn(Cc3ccc(F)cc3)c2n1	1772650977	RENHBYHXMSFCBW-UHFFFAOYSA-N	378.476	4.953	0	1	GJAF	
COc1cccc(-c2ccc(OC)c([C@@H](CC(=O)O)c3ncc(C)s3)c2)c1	1772653335	HQDDFAXNNRSUEO-GOSISDBHSA-N	383.469	4.742	0	1	GJAF	
CCc1ccc(COc2ccc(C3CN(Cc4cccnc4)C3)cc2OC)cc1	1857597641	PWPJBTKTJYJONM-UHFFFAOYSA-N	388.511	4.831	0	1	GJAF	
CN(CCCC1CCCC1)C(=O)c1cc(COc2ccc(F)c(F)c2)on1	12002434	AUCIFNSRKLFDBB-UHFFFAOYSA-N	378.419	4.574	0	3	GJAF	
CCCCNC(=O)c1nc2ccccc2nc1-c1cccc(Br)c1	206051774	TUFSHWHOWVUYPC-UHFFFAOYSA-N	384.277	4.589	0	3	GJAF	
C[C@@H](O)c1ccc(Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3=O)cc1	13322101	YCOTUQMQORMKOG-SZNDQCEHSA-N	376.408	4.944	0	1	GJAF	biogenic
CC(C)CC(C/C=C1\C[C@](/C=C\C(=O)OC(C)(C)C)(CO)OC1=O)CC(C)C	13684032	AKVCUOZKJVRCQK-ZDKMDVPKSA-N	394.552	4.587	0	1	GJAF	
CN(C)CC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1	13684636	UNTOQCADJRJIBS-KRWDZBQOSA-N	384.829	4.782	0	1	GJAF	
CC(C)N[C@@H](N)c1ccc(-c2ccc(-c3ccc([C@H](N)NC(C)C)cc3)o2)cc1	19329255	MLUJKSDBDBJFEG-DNQXCXABSA-N	392.547	4.524	0	1	GJAF	in-vitro
CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1NCCCc1ccccc1	20465835	RSVGLCDWQAEXSM-UHFFFAOYSA-N	382.529	4.505	0	1	GJAF	
CN(CCC(=O)O)CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	26165220	VHOCQZQQMCXWHY-SFHVURJKSA-N	381.394	4.622	0	1	GJAF	
C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccncc1	28523051	DFEMSYAWXROBIG-NHTMILBNSA-N	389.474	4.886	0	1	GJAF	
COC(=O)C[C@H](c1ccccc1)[C@@H](C(=O)N(C(C)C)C(C)C)c1ccccc1	36159841	DSVMDASVIIFAHY-GGAORHGYSA-N	381.516	4.763	0	1	GJAF	
Cc1c(Cl)cccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C	49033540	CMVAQMSIKMGJQD-CTNGQTDRSA-N	385.895	4.628	0	1	GJAF	
Cc1c(-c2ccc(-c3ccc(C(F)(F)F)nc3)nc2)[nH]c2ccccc2c1=O	84653288	RFTQRYAYRQIHGA-UHFFFAOYSA-N	381.357	4.979	0	1	GJAF	
CC(C)N(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccc(F)cc1	84712943	JSGYPGQGJJHHEK-UHFFFAOYSA-N	389.492	4.609	0	1	GJAF	
CC(C)OC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(Cl)c(Cl)c1	100912785	YAFWAMJYNVYDSO-WLXSUKGTSA-N	380.315	4.811	0	1	GJAF	
CC(C)(SCc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)C(=O)O	586957923	AUXHXDWXRRUBOK-UHFFFAOYSA-N	386.317	4.697	0	1	GJAF	
COc1ccc(OC)c2c1Cc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586992746	SUOIDTRTVBMLTN-UHFFFAOYSA-N	395.414	4.740	0	1	GJAF	
FC(F)(F)c1cc(C(F)(F)F)c2[nH]c(Cc3csc4nccn34)nc2c1	587040458	MXXOAXFRKAWFIF-UHFFFAOYSA-N	390.312	4.901	0	1	GJAF	
Clc1ccc(CN2CCC[C@H]2c2nc3ccc(Br)nc3[nH]2)cc1	587074373	ULDBPDOTYNWGLB-AWEZNQCLSA-N	391.700	4.711	0	1	GJAF	
CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4cccnc4[nH]3)c(Cl)cc12	587078507	SURWOOOZJUCCKQ-NSHDSACASA-N	383.835	4.810	0	1	GJAF	
Fc1cc2[nH]c(-c3ccnc(SCC(F)(F)F)c3)nc2cc1-n1cccn1	587091372	JOPKRJMOBIZARP-UHFFFAOYSA-N	393.369	4.604	0	1	GJAF	
Cc1cccc(N)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340022	UVWMIFSCSJRVBL-GMAHTHKFSA-N	377.415	4.696	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCOc3ccccc32)[C@H]1c1ccc(F)cc1	587355144	CLUQEMJAOJYWHF-GMAHTHKFSA-N	376.383	4.568	0	1	GJAF	
COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(Cl)cc1OC(C)C	587372938	BUTVJWQYGKNZDX-KRWDZBQOSA-N	375.852	4.733	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)n(Cc3ccccc3F)c1C)O2	587385459	OCLRUOCIVZHNQG-QFIPXVFZSA-N	378.447	4.889	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1c[nH]c4ccccc14)[C@@H](C2)C3=O	587437181	FIHMDZRWVIKLPG-DFBJGRDBSA-N	381.431	4.868	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(Br)c1O)CC2=O	587457446	ZPPCTMDITYCBFS-MRXNPFEDSA-N	377.234	4.519	0	1	GJAF	
O=C(O)c1ccccc1-n1cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587511216	FIWACXVFZJEBOL-JOCHJYFZSA-N	387.435	4.761	0	1	GJAF	
C[C@]1(CCc2ccccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587569549	RBAZCTGRMZWAAM-NFBKMPQASA-N	378.399	4.884	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OC(F)F)cc2)N1	587721551	WTPCHSDSNSODHM-FVMDXXJSSA-N	386.211	4.813	0	1	GJAF	
Cc1nn(C(C)(C)C)c(C)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587758583	QVSRQOXCXDJLCZ-MGNBDDOMSA-N	394.332	4.780	0	1	GJAF	
COc1ccc(OC)c(-c2nc3cc(Br)cc(Cl)c3[nH]2)c1OC	587790406	BUYSCVFYHWCHRD-UHFFFAOYSA-N	397.656	4.672	0	1	GJAF	
COc1ccc2c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c[nH]c2c1	587806846	WEDZGQOSRKHSDK-GIGQVBGESA-N	389.268	4.702	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587811098	VBZXDIRMXLFRTK-YUNKPMOVSA-N	390.296	4.711	0	1	GJAF	
CCO[C@@H]1C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1(CC)CC	587814356	YUNHQKRXKHPRKY-LLSQANQASA-N	384.333	4.933	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(-c3ccco3)s2)N1	587853287	MGAABOABCKXPAQ-FVMDXXJSSA-N	393.281	4.928	0	1	GJAF	
Cc1cn2c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(C)nc2s1	587855975	LLKDMTVOYROBIX-ANRSDYALSA-N	394.313	4.538	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nccc2sccc12	587869655	OYLPTEFJOKIVNZ-UHFFFAOYSA-N	376.363	4.571	0	1	GJAF	
COc1cc2nc(-c3ccc(-c4ccc(OC)c(OC)c4)cc3O)[nH]c2cc1C	587926943	LWSVCTBWFWXRIK-UHFFFAOYSA-N	390.439	4.937	0	1	GJAF	
COc1ccc([C@@H](O)[C@H](C)c2nc3cc(Br)c(C)c(C)c3[nH]2)cc1	587938755	ZOYKQYKNBIJZOC-SGTLLEGYSA-N	389.293	4.788	0	1	GJAF	
COc1cc2c(cc1OC)[C@](C)(Cc1ccc(F)cc1Cl)N(C)[C@H](C)C2	962637434	WWLCCXHMJXFRKH-ASSNKEHSSA-N	377.887	4.831	0	1	GJAF	
CN(C)/C=C/[C@@]1(c2ccccc2)c2ccsc2CCN1Cc1cccnc1	963006455	IRBNNQQXRPROAW-MEWQITQSSA-N	375.541	4.520	0	1	GJAF	
CCOC(=O)CCC[C@]1(c2cccc(F)c2)c2ccc(F)cc2C[C@@H]2CCCN21	963097668	HGNOBZBTYKWCMO-URXFXBBRSA-N	399.481	4.962	0	1	GJAF	
CC(C)(C)OC(=O)N1CC2(CC([C@H]3c4c(F)cccc4C[C@@H]4CCCN43)C2)C1	963106105	QQDLHRSTINMBAQ-PXNSSMCTSA-N	386.511	4.534	0	1	GJAF	
Cc1n[nH]c(C)c1-c1cc(-c2c(C)noc2C)cc2nc(NCC3CC3)[nH]c12	1772611532	CBKDXQMZHYYTEI-UHFFFAOYSA-N	376.464	4.664	0	1	GJAF	
C[C@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(F)c(Cl)c1)c1ccccc1	1857540439	GBOJQLWUINHAMW-GTNSWQLSSA-N	378.856	4.600	0	1	GJAF	
C[C@@H](O)CCC/C=C\CCCCCCC/C=C\CCCC(=O)NCC(=O)O	1857595663	AAGLFYPKVPTVAL-XREOKZMTSA-N	381.557	4.752	0	1	GJAF	
CC(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1	1857765244	OLOFWDXYPMUPTL-UHFFFAOYSA-N	391.370	4.727	0	1	GJAF	
CC(C)CNC(=O)C=C[C@@H]1[C@H](c2ccc3c(c2)OCO3)C=C[C@@H]2CCCC[C@H]21	2356547026	VXTOCKHOCRYKBS-NRDMVMEKSA-N	381.516	4.820	0	1	GJAF	
COC(=O)C[C@]1(C)CC[C@]2(O1)C(C)=CC[C@@H]1[C@@](C)(COC(C)=O)CCC[C@@]12C	2356677921	ZHMLBQAWLNATOT-HMWDHGCWSA-N	392.536	4.583	0	1	GJAF	
COc1ccccc1NC(=O)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1	1326476	RBAOHTAGKFZWOU-UHFFFAOYSA-N	378.476	4.600	0	3	GJAF	
COc1cccc(C[C@@]2(CO)CCCN(Cc3ccc(-c4ccco4)cc3)C2)c1	12075068	DJBMSYARQFGBOA-VWLOTQADSA-N	391.511	4.772	0	3	GJAF	
CC(=O)Nc1ccc(NC(=O)c2ccc(-c3c(C)noc3C)c3ccoc23)cc1	61903605	YPHAXFDYNCYTMJ-UHFFFAOYSA-N	389.411	4.915	0	3	GJAF	
O=C(Nc1ccc(F)c(Cl)c1)[C@H]1Cc2c(-c3cccc(F)c3)ccnc2O1	61907916	ZGFYKCRNIHSVAE-GOSISDBHSA-N	386.785	4.622	0	3	GJAF	
Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)[nH]c3ccccc23)cc1C	13477358	HFEZALVFEKQOLZ-UHFFFAOYSA-N	376.481	4.766	0	1	GJAF	
Cc1cc(C)cc(-c2c(OC[C@@H]3CCCN(C)C3)c3ccc(C)cc3[nH]c2=O)c1	26641325	BEXKROPOOFFEPG-LJQANCHMSA-N	390.527	4.841	0	1	GJAF	
CN(C(=O)C1CCC1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1	28357065	HCQDGTHSLFFEBG-UHFFFAOYSA-N	390.571	4.932	0	1	GJAF	
CCOC(=O)c1ccc(NCCCc2ccc(Cl)cc2)cc1C(=O)OCC	29206913	ABQCRDIJKNEBGK-UHFFFAOYSA-N	389.879	4.738	0	1	GJAF	
COC(=O)[C@@H](NC(=O)c1nc(-c2ccccc2)cc2ccccc12)c1ccccc1	29482273	KYTOTOFXLWUDOF-QFIPXVFZSA-N	396.446	4.546	0	1	GJAF	
COC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2CCc1ccc(OC)cc1	43064504	ASOGHZHHYKPUEM-UHFFFAOYSA-N	386.451	4.741	0	1	GJAF	
O[C@H]1CCCN(Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)C1	45167253	IMMRMKUWDFLSMP-QFIPXVFZSA-N	383.495	4.854	0	1	GJAF	
Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CC[C@@H](N)C5)cc4)s3)nc12	45190382	QFJSOSYOSVUPQX-GOSISDBHSA-N	388.540	4.800	0	1	GJAF	
CCOC(=O)c1cc(-c2cccc(OCc3ccc(F)c(F)c3F)c2)on1	45259846	YEZHKZDMMUFRTN-UHFFFAOYSA-N	377.318	4.515	0	1	GJAF	
CC(C)(C(=O)Nc1nccs1)[C@H](c1ccccc1)c1ccn2cncc2c1	96284217	XHDKJGIOKHXSGM-GOSISDBHSA-N	376.485	4.588	0	1	GJAF	
COc1nc2nccnc2c(N[C@H](C)C(C)C)c1-c1ncc(Cl)cc1Cl	103167765	CGIUNLBIXCYGTH-SNVBAGLBSA-N	392.290	4.859	0	1	GJAF	
CC(C)OC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(Cl)c(Cl)c1	169369480	YAFWAMJYNVYDSO-SLNHLPKHSA-N	380.315	4.811	0	1	GJAF	
O=C(O)CCC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H]2CC[C@H]1O2	195032828	RDLAXLDILGQZHL-PVJLJCRWSA-N	384.516	4.531	0	1	GJAF	
CCCN(CCCCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1	474607640	JSGNRGPOORCANZ-SDNWHVSQSA-N	394.534	4.615	0	1	GJAF	
CC(C)Oc1cc2nc([C@H](C)Sc3ncccn3)[nH]c2cc1Br	586962596	SMHBIJUCIVQMDF-JTQLQIEISA-N	393.310	4.756	0	1	GJAF	
NC(=O)c1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)cc3)nc2c1	587063813	YMKDLOZDTCURLU-UHFFFAOYSA-N	377.831	4.561	0	1	GJAF	
C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1	587069336	IEBOXZLZPVKTRO-GFCCVEGCSA-N	382.826	4.918	0	1	GJAF	
Clc1cc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2cn1	587080327	BXHAHRMHXXGNOZ-UHFFFAOYSA-N	381.226	4.641	0	1	GJAF	
COc1ccc(CCc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1O	587107406	SESSOWKWIFCYLK-UHFFFAOYSA-N	381.431	4.946	0	1	GJAF	
COc1cc(-c2nc3cc(Cl)ncc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587143313	AZZJQDAVQIPTNE-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
C[C@@]1(c2ccc3c(c2)CCN3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587346267	IZODGVZCDFYCSP-UPVQGACJSA-N	389.426	4.774	0	1	GJAF	
CN(C)/C=C\[C@@]1(c2cccnc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587496885	CATZFCTVXZLTCW-YLQXFRFJSA-N	382.891	4.550	0	1	GJAF	
COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cn1ccnc1	587515631	MTYBCGNZMCWJGD-HSZRJFAPSA-N	388.467	4.525	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587518586	LOWBUDOXKUSCQP-XHNJZIHCSA-N	397.515	4.546	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCOc1cc(Cl)ccc12	587553192	UGLNEBVOVGGIPG-KNQAVFIVSA-N	394.810	4.685	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCc1c(Cl)cc(F)cc12	587574113	YXTWGKWMPBBHOX-SIKLNZKXSA-N	396.801	4.988	0	1	GJAF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1[C@H](C)NC(=O)OC(C)(C)C	587622726	FPKZFXPFRWLARN-VIFPVBQESA-N	393.285	4.701	0	1	GJAF	
O=C(Nc1ccccc1Cl)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587656906	LBNOKXGDDRCQFL-UHFFFAOYSA-N	393.805	4.936	0	1	GJAF	
CC[C@@]1(c2ccc(O)c(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587726388	XAVOIMBBFOJYAK-MGNBDDOMSA-N	382.248	4.621	0	1	GJAF	
COc1cccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1F	587730813	YHTDFUDXBXLLSR-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
COc1ccc2c(c1)CC[C@]1(C2)N[C@H](C)Cc2cc(Br)c(F)cc21	587806285	HFVBRSDYZDVFJK-MPBGBICISA-N	390.296	4.515	0	1	GJAF	
COc1ccc(/C=C/Cc2nc3cc(Br)c(F)cc3[nH]2)c(OC)c1	587929354	NXHBKMNBGOQUSP-ONEGZZNKSA-N	391.240	4.738	0	1	GJAF	
O=S(=O)(c1cc(Cl)c(F)c(Cl)c1)N1CCC[C@@H]1c1ccc(F)cc1	653777897	PHGQTOSVXWSIQY-OAHLLOKOSA-N	392.254	4.797	0	1	GJAF	
COc1cc2c(cc1OC)[C@]1(c3ccccc3C(F)(F)C1(C)C)N(C)[C@@H](C)C2	962620315	GAHNDKKSAXYEGA-FPTDNZKUSA-N	387.470	4.955	0	1	GJAF	
CCOC(=O)CCC[C@@]1(c2ccc(F)cc2)c2c(F)cccc2C[C@H]2CCCN21	963100995	JDLYALSAPXBEEB-HYBUGGRVSA-N	399.481	4.962	0	1	GJAF	
COC(=O)c1sc(-c2ccccc2)cc1Nc1cc(OC)c(OC)c(OC)c1	1857648046	FYLSQRBWUNRLEK-UHFFFAOYSA-N	399.468	4.971	0	1	GJAF	
OC12C[C@@H]3CC(C[C@H](C3)C1)N2CCCCNc1ccnc2cc(Cl)ccc12	1857756732	JKWMECICELQLDU-RVOGRPJXSA-N	385.939	4.663	0	1	GJAF	
Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)c(C)c1	4904104	RSRMAKDUZMSVLL-UHFFFAOYSA-N	399.498	4.593	0	3	GJAF	
N[C@H](c1ccccc1)c1csc(Nc2cc(Oc3ccccc3)ncn2)n1	61903413	RCEYSXJFTQMLJZ-LJQANCHMSA-N	375.457	4.517	0	3	GJAF	
c1ccc(-n2cnc3cc(-c4ccc(OCCN5CCCCC5)nc4)ccc32)cc1	1490061	VXZJDAXLBCMRRZ-UHFFFAOYSA-N	398.510	4.952	0	1	GJAF	
COc1ccc(C(=O)c2c(C)n(CCN3CCCCC3)c3ccccc23)cc1	13742518	DVRULJRMJOTACO-UHFFFAOYSA-N	376.500	4.675	0	1	GJAF	
CCCC[C@@]1(c2ccccc2)CC(=O)[C@H](SCCc2ccccc2)C(=O)O1	18189655	NYPQEOFCSZMDMA-GMAHTHKFSA-N	382.525	4.933	0	1	GJAF	
C[C@@H]1CCC[C@@H](C)N1CCCNC(=O)C1c2ccccc2Oc2ccccc21	26660228	RFWGBQHWTRXYGR-QZTJIDSGSA-N	378.516	4.693	0	1	GJAF	
O=C(O)c1cc(Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)ccc1O	40378991	BILPJSPJEMITCU-UHFFFAOYSA-N	380.347	4.976	0	1	GJAF	
Cn1ccc2ncnc(Sc3ccc(NC(=O)Nc4ccccc4)cc3)c21	64417187	IVXIPFZYKYNZIG-UHFFFAOYSA-N	375.457	4.764	0	1	GJAF	
O=C(c1cnc(NCc2ccccc2)nc1-c1ccc(F)cc1)N1CCCCC1	82141005	CKIUDKDEGJTKBI-UHFFFAOYSA-N	390.462	4.521	0	1	GJAF	
c1ccc(-c2nc3c(NC4CCCCCC4)ncnc3n2C[C@H]2CCCO2)cc1	82187646	NXAQCVBYUDAFDN-LJQANCHMSA-N	391.519	4.807	0	1	GJAF	
O=C(NCc1ccc(CSc2nc3ccccc3s2)cc1)c1cccnc1	204983715	YWAMDHIBPPQQMW-UHFFFAOYSA-N	391.521	4.914	0	1	GJAF	
COc1cc(C(=O)O[C@@H]2C/C=C(\C)CCCC(C)(C)[C@H](O)/C=C\2C)ccc1O	238738331	VCQQSPUHIVJOLT-HSYLHAMTSA-N	388.504	4.780	0	1	GJAF	
O=S(=O)(c1ccccc1)n1c(CCCc2ccccc2)nc2cc(F)ccc21	299828875	HLWTUPRXDUFDMT-UHFFFAOYSA-N	394.471	4.588	0	1	GJAF	
Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccccc3[nH]2)c1C=O	586968295	PTXHXGYSZQLLRU-UHFFFAOYSA-N	396.903	4.874	0	1	GJAF	
COc1cc2nc(CSc3nncn3-c3ccc(C)c(Cl)c3)[nH]c2cc1C	586968534	STORUYVVPRYTJT-UHFFFAOYSA-N	399.907	4.715	0	1	GJAF	
CCCCCCOc1ccc(Br)cc1-c1nc2cc[nH]c(=N)c2[nH]1	586981681	LGLLTUWAGOTZHB-UHFFFAOYSA-N	389.297	4.759	0	1	GJAF	
O=C(/C=C\c1nc2ccc(OCc3ccccc3)cc2[nH]1)Nc1ccc(F)cc1	587166800	JJSWBWVAGBKWBG-SEYXRHQNSA-N	387.414	4.933	0	1	GJAF	
C[C@]1(c2c(N)cccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587330236	GDIGAQFQHZCYNM-UGKGYDQZSA-N	381.378	4.527	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C\N(C)C)(c1ccc(Cl)cc1Cl)O2	587377677	XMUCPVIWGVNCFY-PXDRNWIDSA-N	391.298	4.820	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn(-c3ccc(Cl)cc3)c1C)O2	587378364	BNYUKGLBBFQMAR-IBGZPJMESA-N	381.863	4.740	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cc(-c4ccccc4)sc1N)[C@@H](C2)C3=O	587451648	KWBYCXCJZNTPFQ-OYHNWAKOSA-N	377.465	4.669	0	1	GJAF	
C[C@]1(c2ccc3c(c2)CCCN3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592370	GSRBIIQZIITTOM-XUZZJYLKSA-N	387.435	4.627	0	1	GJAF	
CC(C)c1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O	587609259	NYIPKKKDULEABI-CVDCTZTESA-N	376.408	4.924	0	1	GJAF	
COc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1Cl	587693191	IUBJPLFUCJLUKV-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCCc3cc(N)ccc32)N1	587743399	DPCLGVUMSUWREH-MPBGBICISA-N	389.312	4.675	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn(C3CCCCC3)c2)N1	587762691	ZKCLKQXIMFLCAN-HXPMCKFVSA-N	392.316	4.914	0	1	GJAF	
COc1cc(C)c(/C=C/[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cn1	587773323	QLMIOIJJPDFEJH-PNENFHPVSA-N	391.284	4.589	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccn2)(C2CCCC2)N1	587773731	RSRGWKNBOAWQTR-ZUOKHONESA-N	389.312	4.951	0	1	GJAF	
COc1cccc(C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587808977	PDHXLXDPFFUVQI-CWTRNNRKSA-N	378.285	4.589	0	1	GJAF	
COc1ccc(-c2ccnc(-n3nc4cc3Oc3ccc(F)cc3-4)n2)cc1F	587873969	NEFVWOOWCVLKDQ-UHFFFAOYSA-N	378.338	4.389	0	1	GJAF	
CC(=O)N1CCc2cc([C@]3(C)NCCc4cccc(-c5ccccc5)c43)ccc21	962671396	RVBOGTQHVJVCKW-SANMLTNESA-N	382.507	4.672	0	1	GJAF	
COc1ccc2c(c1)[C@](COC=C(F)F)(c1ccc(F)cc1)N[C@H]1CC[C@H]21	962999917	ZYOBTCZRZHLUOO-LMNJBCLMSA-N	375.390	4.682	0	1	GJAF	
Cc1nc(Cc2cccc(C(F)(F)F)c2)sc1-c1ccc(C(N)=O)c(F)c1	1772632255	XLKRMCIFYFOPTD-UHFFFAOYSA-N	394.393	4.966	0	1	GJAF	
CC(C)(C)c1cccc(OCCCOc2ccc3c(c2)OC[C@H]3CC(=O)O)c1	1857765428	NXDWZEXODJBHGM-MRXNPFEDSA-N	384.472	4.783	0	1	GJAF	
COc1cc(C(=O)O)nc(-c2csc(CCCCCC(C)C)n2)c1OC	2356327642	FTINOJZJQDYDFI-UHFFFAOYSA-N	378.494	4.679	0	1	GJAF	
O[C@H]1C(Cl)=CC=C([C@@H](c2ccc(Cl)cc2)C(Cl)(Cl)Cl)[C@H]1O	896328	GSABQSGIWIDCHM-UPJWGTAASA-N	388.505	4.578	0	1	GJAF	in-vitro
CC[C@@H](O)CNc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cc2)ccn1	13528392	XSGWRYUGJCUGNW-QGZVFWFLSA-N	376.435	4.614	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@]1(C)C=C[C@@H](C(C)C)C[C@H]1C2	15210142	JXMFDZNLCLUMOF-HUYGQZFBSA-N	386.488	4.681	0	1	GJAF	biogenic
O=C(Nc1ccc(Cl)cc1)c1nc2ccccc2n1CCc1ccncc1	28822077	RFZRAPHBUCHNTD-UHFFFAOYSA-N	376.847	4.580	0	1	GJAF	
O[C@@H]1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)N2CCC1CC2	28826453	KXKPQIMDGXZTDO-UWYGHVLSSA-N	378.903	4.770	0	1	GJAF	
CCCc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1	29130929	BHUPGRGYQVYNBJ-UHFFFAOYSA-N	375.472	4.804	0	1	GJAF	
COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4[C@H](C)[C@H]4[C@H](C2)N(C)CC[C@@]314	29406251	CQDVKAKVXRIKJR-PUCOBUSHSA-N	386.495	4.542	0	1	GJAF	
Cc1cc(NC(=O)Nc2ccc(-c3cccc4n[nH]c(N)c34)cc2)ccc1F	35324442	HQPNLIKXAPLWBQ-UHFFFAOYSA-N	375.407	4.904	0	1	GJAF	
Cc1cc(C)cc(CSc2nc(Cc3c(F)cccc3F)c(C)c(=O)[nH]2)c1	40395346	SGDPXUYXOYVAQT-UHFFFAOYSA-N	386.467	4.856	0	1	GJAF	
N[C@@H]1CCN(Cc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)c2)C1	45210893	LUEKCGJMLDCWAT-OAQYLSRUSA-N	386.474	4.569	0	1	GJAF	
Sc1nnc(-c2ccnc(Br)c2)n1-c1ccc2ccccc2c1	71281033	PBENNVNCWMGDNJ-UHFFFAOYSA-N	383.274	4.534	0	1	GJAF	
CCOc1ccccc1-c1nc(CN2CCN(c3ccc(C)cc3C)CC2)co1	72102008	FWIUIAFHAMFFJV-UHFFFAOYSA-N	391.515	4.679	0	1	GJAF	
Cc1ccnc(NC(=S)N2CCC[C@H](Nc3cccc(C(F)(F)F)c3)C2)c1	95568258	NQLAKNMLWXPPQO-INIZCTEOSA-N	394.466	4.682	0	1	GJAF	
Cc1nc2c(s1)C=Cc1cc(Cl)ccc1[C@@H]2c1cn(C)c(=O)[nH]c1=S	146496602	VSDCAYQXHJYAEL-OAHLLOKOSA-N	387.917	4.525	0	1	GJAF	
Cc1[nH]c2ccc(O)cc2c1CCN1CCN(c2cccc3ccccc23)CC1	169339885	LOTDLOJBMFOJNP-UHFFFAOYSA-N	385.511	4.700	0	1	GJAF	
Cc1cnc(-c2ccccc2C(C)(C)C)nc1NCc1ccc(-n2ccnn2)cc1	169340805	VXNPPGHDTSFULZ-UHFFFAOYSA-N	398.514	4.942	0	1	GJAF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1	586878557	JQLLMZZPPJQXRK-UHFFFAOYSA-N	396.372	4.838	0	1	GJAF	
Cc1ccc(-c2nnc(SCc3nc4cc(Cl)c(F)cc4[nH]3)n2C)cc1	586965076	FMBOOEUKZKZBRY-UHFFFAOYSA-N	387.871	4.752	0	1	GJAF	
CCCC(Br)(CCC)c1nc2ccc(CN3CCOCC3)cc2[nH]1	586971286	QKAYWKKXAHOTAZ-UHFFFAOYSA-N	394.357	4.586	0	1	GJAF	
CCc1ccc(-c2nc3ccnc(Br)c3[nH]2)cc1Br	586978259	YOSVQZVGFOLFGQ-UHFFFAOYSA-N	381.071	4.712	0	1	GJAF	
COC(=O)c1ccc(Cc2cnc3ccc(O)c4c3c2-c2ccccc2C4=O)cc1	586993721	ZPBKYGOERRIFIB-UHFFFAOYSA-N	395.414	4.529	0	1	GJAF	
C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4c(C(N)=O)cccc4[nH]3)c21	587030501	FUGQVAXFTIVKLS-GFCCVEGCSA-N	376.485	4.621	0	1	GJAF	
CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cc(Cl)cc(F)c2[nH]1	587198688	PYKRMCQFTSCYAV-UHFFFAOYSA-N	394.837	4.881	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1	587233059	GTOILFTVHIJKKF-MWLCHTKSSA-N	385.295	4.816	0	1	GJAF	
CN(C)C1=C[C@@]2(CC(C)(C)C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587339540	SBXXKBGRQKHJDX-URXFXBBRSA-N	395.474	4.895	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](CCc1cccc(C(F)(F)F)c1F)[C@@H](C2)C3=O	587418749	CHPZJBFBSKGBKF-UKRRQHHQSA-N	380.337	4.602	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4cnc(OC)c(C)c4)s1)[C@@H](C2)C3=O	587450382	KABOSYAMPLBZOB-YCRPNKLZSA-N	393.464	4.624	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC[C@@H](C(=O)OCC)c3ccccc31)CC2=O	587484015	XBCJWNDIXGFFFR-GYCJOSAFSA-N	394.467	4.646	0	1	GJAF	
COc1ccc(Cl)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587550505	WTBLZZPCQGHPAQ-NQIIRXRSSA-N	382.799	4.757	0	1	GJAF	
Cc1cc2c([nH]1)CC(C)(C)C[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589753	QMHJYAJLKDRNNU-RDPSFJRHSA-N	389.451	4.858	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(F)(F)C(F)(F)F)N1	587711369	WYPQQICEVWTQIJ-UPONEAKYSA-N	376.138	4.535	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(/C=C/c2ccc(C=O)cc2)N1	587815360	LVXZLQCZUPATAO-KTNZYGIESA-N	388.280	4.864	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(C(C)(C)C)s2)N1	587852373	FZGGCALOCYXZFF-VFZGTOFNSA-N	383.330	4.966	0	1	GJAF	
O=C(c1ccccc1)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1	653743786	TXLIFPDJINMPKO-JOCHJYFZSA-N	394.430	4.785	0	1	GJAF	
COCCCN1CCc2ccc(OC)cc2[C@]1(Cc1ccccc1F)C1CC1	961318318	GCDBNMLPTPDTOO-DEOSSOPVSA-N	383.507	4.577	0	1	GJAF	
COc1ccc2c(c1)[C@](CC1OCCO1)(c1cc(C)ccc1C)N(C(C)C)CC2	962086910	DSFZCMSXSMIVQH-VWLOTQADSA-N	395.543	4.585	0	1	GJAF	
COc1ccc([C@@H]2NCCc3cc(C)c(F)cc32)cc1OCc1csc(C)n1	962296909	HRTHYFBWAORISM-QFIPXVFZSA-N	398.503	4.722	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]2(c1ccccc1)[C@@](C)(O)c1ccccc1	963256809	FUAAJDISNSTMCV-BJKOFHAPSA-N	393.914	4.646	0	1	GJAF	
CC(=O)OCC[C@@H](C)CCc1c(C)c(C)cc2c1CC[C@@H](OC(C)=O)C2(C)C	2356681490	WFMVHLLHFZKMPG-NPMXOYFQSA-N	388.548	4.981	0	1	GJAF	
Cc1noc(C)c1CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C	2663808	YIAGQNDSYSGBPC-SCLBCKFNSA-N	383.521	4.988	0	3	GJAF	
FC(F)(F)Oc1cccc(-c2n[nH]c3ccnc(-c4ccc5c(c4)OCO5)c23)c1	82078638	PTJAHEPDJRURJU-UHFFFAOYSA-N	399.328	4.919	0	3	GJAF	
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	3874178	PSGAAPLEWMOORI-GJQNDEOKSA-N	386.532	4.655	0	1	GJAF	
O=C(O)C1=C(C(=O)Nc2c(F)cc(-c3ccccc3Cl)cc2F)CCC1	13534093	IGBAKGOYQQVKGN-UHFFFAOYSA-N	377.774	4.789	0	1	GJAF	
C[C@@H]1C[C@@H](O)[C@H](n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)O1	13809519	VVKDQEPLGJTRKZ-NFHUAXAMSA-N	386.455	4.510	0	1	GJAF	
CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H]1CCCC[C@@H]1N1CCCC1	26739509	IZBPVYAEYYPSBL-GOTSBHOMSA-N	376.544	4.684	0	1	GJAF	
COC(=O)[C@@H](c1ccc2c(c1)OCO2)C1c2ccccc2CCc2ccccc21	26815859	YRFGKNFBHATPQQ-QHCPKHFHSA-N	386.447	4.603	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)NC1CCN(CCc2c[nH]c3ccccc23)CC1	27994534	CTVALIPLFMSCFU-UHFFFAOYSA-N	396.922	4.650	0	1	GJAF	
CC(C)(C[C@@](O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1ccccc1	34633682	LCTFQUGGLDHXTH-OAQYLSRUSA-N	389.417	4.663	0	1	GJAF	
Fc1cccc(-c2nc3ccn(Cc4ccc(Br)cc4)cc-3n2)c1	100068168	FOJZDDQQPWBVTG-UHFFFAOYSA-N	382.236	5.000	0	1	GJAF	
CCc1ccc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)cc1	103996854	BHMQHQQPZSTBQL-PGRDOPGGSA-N	395.499	4.779	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C=CCC[C@]34C)[C@@H]1CC[C@@]2(O)Cc1ccccn1	118921550	CSTBSFFMFPCNLW-YYVBKRFLSA-N	381.560	4.679	0	1	GJAF	
COc1cc(F)c(-c2cccc([C@H](CC(=O)O)c3nccs3)c2)cc1F	220886666	RDXANMBPIKXBEP-AWEZNQCLSA-N	375.396	4.704	0	1	GJAF	
CCS(=O)(=O)c1ccccc1-c1nc2ccc(SC(F)(F)F)cc2[nH]1	586922566	PSLYRJTVZNBGFW-UHFFFAOYSA-N	386.420	4.635	0	1	GJAF	
COc1cc(-c2nc3ccc([C@H](N)N=O)cc3[nH]2)cc(Cl)c1OCC(C)C	587045886	IIRFSCCHWWDMOV-GOSISDBHSA-N	388.855	4.650	0	1	GJAF	
CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cnnc(O)c2[nH]1	587071181	JNUNOFRHTZBGLG-PPULMUOOSA-N	375.259	4.731	0	1	GJAF	
Clc1ccc2c(c1)C[C@@H](c1nc3c(Cl)c(Br)cnc3[nH]1)O2	587080009	JVKNCJXFRRVSEO-JTQLQIEISA-N	385.048	4.703	0	1	GJAF	
CCOc1ccccc1[C@](N)(c1nc2ccc3c(c2[nH]1)CCCC3)C(F)(F)F	587091466	DKMMOGTTXYFGBU-FQEVSTJZSA-N	389.421	4.605	0	1	GJAF	
CC(C)Oc1ccc2nc(C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c2c1	587204828	MCKRBYKTWDONRH-KRWDZBQOSA-N	375.513	4.832	0	1	GJAF	
Brc1cccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc12	587232637	XHEKOQUVYDAONF-UHFFFAOYSA-N	382.261	4.875	0	1	GJAF	
C[C@]1(c2ccnc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587326709	CNSBHSXXKHPEDG-TZIWHRDSSA-N	383.806	4.854	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCN(C3CCCC3)C2)[C@@H]1c1ccc(F)cc1	587342238	CVAFIHLQOAHWRY-ISKFKSNPSA-N	395.474	4.667	0	1	GJAF	
C[C@]1(C[C@H]2CCCCC2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587352247	MGSRGALQZNLZAM-LDLFBNOTSA-N	382.431	4.798	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn(Cc3ccc(F)cc3)c1Cl)O2	587385493	SSWXYNSZEXJVJO-SFHVURJKSA-N	399.853	4.629	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1cccc3cc(O)[nH]c13)O2	587395347	BHNKZELNCUWKCB-XMMPIXPASA-N	384.435	4.673	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CC4(CCCCC4)Oc4ccccc41)[C@@H](C2)C3=O	587454833	YVEOGPFVWDMRMM-MHECFPHRSA-N	376.452	4.824	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCC(O)(c3cccc(F)c3)CC1)CC2=O	587469133	WSZHOESIOSHYBE-UHFFFAOYSA-N	384.447	4.650	0	1	GJAF	
O=C1C[C@](CO)(c2ccc(Cl)c(Cl)c2)Oc2c1ccc1c2CCCC1	587501416	AQKAPLCIIHWCFR-FQEVSTJZSA-N	377.267	4.725	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnccc1C(F)(F)F	587549573	QXZWHHWWQWIGBM-APWZRJJASA-N	387.313	4.509	0	1	GJAF	
C[C@H](CCCC(C)(C)O)C[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587606661	FBIIYDOKBNCTHK-YSGRDPCXSA-N	384.472	4.690	0	1	GJAF	
O=C(O)c1cccc2c(C(=O)C(F)(F)C(F)(F)F)c(-c3cccs3)[nH]c12	587637607	LSQALZWDTOLZNB-UHFFFAOYSA-N	389.301	4.975	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc(C(F)(F)F)nc1	587658079	FEZPXTXDBQOCFT-UHFFFAOYSA-N	385.320	4.606	0	1	GJAF	
Cc1c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C(C)(C)C	587763827	MUMCSVPEECNVQE-WLRWDXFRSA-N	394.332	4.646	0	1	GJAF	
CC(=O)C[C@]1(c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587812597	JJGUUXVAUMVHCT-RNODOKPDSA-N	390.296	4.654	0	1	GJAF	
C[C@H](OC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)c1ccccc1	587812931	SMUJMHVYDSJPHF-QHRIQVFBSA-N	378.285	4.941	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(CN(C)C)cs2)N1	587844978	CTWNOGOSSIGDKX-BBATYDOGSA-N	397.357	4.509	0	1	GJAF	
CSc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587847604	UTGQEGZNULHTNV-XLFHBGCDSA-N	382.298	4.639	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@@H]1c1cnc(-c2ccccc2F)nc1	963288514	CNZQXFLPPAJOFZ-IBGZPJMESA-N	398.279	4.623	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1ccc(-c2ccc(F)cc2F)nc1	963614652	YCAOIJHYSISXPI-ZAMGYDSWSA-N	396.437	4.668	0	1	GJAF	
CCCC[C@H](CC)C(=O)Nc1nc2ccccn2c1C(=O)NC1CCCCC1	1857590579	DYQRXBSXEHWJBY-INIZCTEOSA-N	384.524	4.552	0	1	GJAF	
CCOC(=O)CCC(=O)Oc1nc(-c2ccccc2)sc1-c1ccccc1	13822604	VJIUAGDPAXFIEW-UHFFFAOYSA-N	381.453	4.726	0	1	GJAF	
CCCOc1ccc2cc3[n+](cc2c1OCCC)CCc1cc2c(cc1-3)OCO2	40401811	AAWXNHXSTSFRSZ-UHFFFAOYSA-N	392.475	4.657	0	1	GJAF	
O=C(O)c1ccc(-n2c3c(c4ccccc42)C(=O)CCC3)c(Br)c1	40875262	ZVQMZQZGSWUFOZ-UHFFFAOYSA-N	384.229	4.610	0	1	GJAF	
Cc1oc(-c2ccccc2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1	49799604	DBLOTXLMFNXDEW-UHFFFAOYSA-N	381.428	4.514	0	1	GJAF	
O=C(O)CC1CCN([C@H]2CC[C@@]3(Cc4ccccc4Cc4ccccc43)C2)CC1	64454020	XNPQDIOALLTRKK-JYFHCDHNSA-N	389.539	4.811	0	1	GJAF	
COCc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)ccc1OC	66136604	WXSHRMIXEQZOEI-QHCPKHFHSA-N	388.467	4.608	0	1	GJAF	
O=c1cc(Cn2c(CC3CCC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1	72109019	YPQASLRTQUGFHD-UHFFFAOYSA-N	379.410	4.547	0	1	GJAF	
COc1ccc2[nH]cc(-c3nsc(-c4c[nH]c5ccc(OC)cc45)n3)c2c1	72126975	VELUWNOSKWZKKJ-UHFFFAOYSA-N	376.441	4.852	0	1	GJAF	
O[C@H](CNCc1cccc2ccccc12)Cn1c2c(c3ccccc31)CCCC2	73170070	CZRPNUARHLSJST-OAQYLSRUSA-N	384.523	4.824	0	1	GJAF	
Cc1cn(-c2cccc(C(F)(F)F)c2)/c(=N\C(=O)Nc2ccccc2)s1	103272347	LYMOTVUDMNMSPY-HAVVHWLPSA-N	377.391	4.999	0	1	GJAF	
Cc1ccc2c(c1)c1c(n2CCCOc2cccc(Br)c2)CCNC1	169350515	BOSDULINXHCBFT-UHFFFAOYSA-N	399.332	4.827	0	1	GJAF	
CCN1C/C(=C\c2ccc(C)cc2)C2=NC(=S)N[C@H](c3ccc(C)cc3)[C@@H]2C1	169730316	OCIXNCJTHXCERG-KSUOCTFZSA-N	389.568	4.709	0	1	GJAF	
Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cccc3ccccc23)cc1	205589087	RQUNXGLXERFRHF-UHFFFAOYSA-N	395.462	4.604	0	1	GJAF	
O=C1c2ccccc2-c2c(Cc3ccc4c(c3)OCCO4)cnc3ccc(O)c1c23	586990122	DBKIBBIHIRTWAE-UHFFFAOYSA-N	395.414	4.514	0	1	GJAF	
FC(F)(F)c1cc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2cn1	587017053	GDMFWEMTCYZLMX-UHFFFAOYSA-N	381.770	4.816	0	1	GJAF	
Cc1ccc2c3c(cc(-c4cc5c(cc4O)OCO5)nc13)-c1ccccc1C2=O	587100960	BGNJQRFMNHUQJH-UHFFFAOYSA-N	381.387	4.856	0	1	GJAF	
COc1cc(F)ccc1-c1cccc(Cc2nc3cc4c(cc3[nH]2)OCO4)c1	587159592	TUPGLSXOVDWJPS-UHFFFAOYSA-N	376.387	4.697	0	1	GJAF	
Fc1cc2nc(-c3cc(Cl)cc(I)c3)[nH]c2cc1F	587182034	BVAXWODQUUPDBS-UHFFFAOYSA-N	390.558	4.766	0	1	GJAF	
COc1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1F	587332031	KWLLMSAXXDKGHA-NFBKMPQASA-N	396.389	4.953	0	1	GJAF	
Cc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(C)n1	587333178	BIAVDZPEHXLRJI-JTHBVZDNSA-N	377.415	4.817	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCOc3cccc(F)c32)[C@@H]1c1ccc(F)cc1	587336238	PYRAPRXESNROFT-OFNKIYASSA-N	394.373	4.707	0	1	GJAF	
COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O	587353934	SAABNYKQZQMODQ-GMAHTHKFSA-N	394.398	4.520	0	1	GJAF	
Cc1ccc2c(c1)[C@]1(CCO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587360786	WJACMYMOACUFEB-VWNXMTODSA-N	390.410	4.877	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C(c3ccccc3)Oc3ccc(O)cc31)O2	587410175	VSANVCUIQHUYSE-DEOSSOPVSA-N	385.419	4.577	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(-n3nc(C)cc3C)c1)CC2=O	587479053	YAFJJAXSLDTPHC-JOCHJYFZSA-N	376.456	4.854	0	1	GJAF	
CN(C)c1cccc(Cl)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587541014	CVNSNWVKBUWDHL-UGKGYDQZSA-N	395.842	4.815	0	1	GJAF	
COc1ccc(C[C@H](C)[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587600009	JZZGBMKUECRFEA-OQHVVPOVSA-N	390.435	4.610	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCCF)cc2)N1	587721529	WJSSSKGYZSMEKP-CWTRNNRKSA-N	396.275	4.734	0	1	GJAF	
CCCn1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C2CC2)n1	587766450	WFIWULGYMANLJI-JEOXALJRSA-N	392.316	4.696	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(-c3ccccc3)[nH]n2)N1	587791159	FPKZXXLNMBSKJV-NSPYISDASA-N	386.268	4.602	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3[nH]c(O)cc3c2)N1	587801970	JDOUDXMVXXFYBI-OVWNDWIMSA-N	389.268	4.573	0	1	GJAF	
CSc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587847602	UTGQEGZNULHTNV-VVVCHXIZSA-N	382.298	4.639	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CSCCc3ccccc32)N1	587855590	JQRZUDLOTIWIJY-CWTRNNRKSA-N	392.337	4.655	0	1	GJAF	
Cc1ccc(-c2cc3c(cn2)ncc2ncn(-c4ccc5nc[nH]c5c4)c23)cc1	1772579691	BBZPNSXBLMAPPM-UHFFFAOYSA-N	376.423	4.820	0	1	GJAF	
Nc1ccccc1NC(=O)/C=C/c1ccc(CN[C@@H]2C[C@H]2c2ccccc2)cc1	1857645277	SASWVDSNDIXBIU-ZZPVFWNSSA-N	383.495	4.566	0	1	GJAF	
CC(C)[C@@H](C)N(Cc1cccc(C(=O)O)c1)C(=O)c1ccc2ccccc2n1	12507270	NVPKDBBBUJFYRO-MRXNPFEDSA-N	376.456	4.620	0	3	GJAF	
COc1ccc(CN2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cc1O	13659332	BCJYPMNSDBUJQJ-MRXNPFEDSA-N	393.405	4.515	0	3	GJAF	
CC1(C)OC(=O)C2=C(C[C@H](CCc3ccccc3)O[C@@H]2c2ccc(F)cc2)O1	199365816	IRVSUOZXLIPKPU-GHTZIAJQSA-N	382.431	4.852	0	3	GJAF	
CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccccc1	774605	KLJKSMGRRIRJHG-RDTXWAMCSA-N	398.890	4.799	0	1	GJAF	
N=C(N)c1ccc(Oc2ccc(/C=C/c3cc4cc(C(=N)N)ccc4o3)cc2)cc1	1995706	LDDCTTPIKQVZJJ-YCRREMRBSA-N	396.450	4.964	0	1	GJAF	
Cc1ccc(N2C(=O)N[C@@H]3C[C@]2(C)Oc2ccc(Br)cc23)cc1C	2601949	BGDSNICJSSQLHW-APWZRJJASA-N	387.277	4.836	0	1	GJAF	
CC(C)N(CC[C@@]1(c2ccccc2Cl)C[C@H]2CCCCN2C1=O)C(C)C	26258134	STJVPYVWBVWAEB-GCJKJVERSA-N	376.972	4.872	0	1	GJAF	
COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3	28646621	UMNQIJNFDZCVLX-HUROMRQRSA-N	398.550	4.870	0	1	GJAF	
CN1CCC[C@H]1CCNc1nc(Nc2ccc(Cl)cc2)nc2ccccc12	29206365	OLKXACNFEOVMGS-KRWDZBQOSA-N	381.911	4.923	0	1	GJAF	
O=C(O)CN1C(=O)[C@H](Sc2ccc(Cl)cc2Cl)CCc2ccccc21	53230696	VARSFQQFESBNFC-MRXNPFEDSA-N	396.295	4.518	0	1	GJAF	
O=C(N[C@@H]1CC[C@@H]2CN(CC3CCCC3)C[C@@H]21)c1cc(Cl)cc(Cl)c1	66111937	HIKZIXQNTWPXDY-MDASCCDHSA-N	381.347	4.624	0	1	GJAF	
CCCCNc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2cccc(C)c2)n1	82145004	CTZUEKGJJCAUSW-FXAWDEMLSA-N	380.536	4.973	0	1	GJAF	
FC(F)(F)c1c(N2CC[C@@H](c3ccccc3)C2)ccn2c(CC3CC3)nnc12	95575024	KOBHXKVGKGEKFN-MRXNPFEDSA-N	386.421	4.695	0	1	GJAF	
O=C(Nc1cccc(OCc2ccccc2)c1)C1CCN(c2ccncc2)CC1	96285766	UMFOXQQCQAQCFY-UHFFFAOYSA-N	387.483	4.516	0	1	GJAF	
CN1C(=O)[C@@]2(CCCCCN3CCc4sccc4C3)CCCc3cccc1c32	96915951	BRMKLGVNYMFSHN-DEOSSOPVSA-N	394.584	4.917	0	1	GJAF	
COc1ccccc1Nc1cc2[nH]c(-c3cnn(CC(F)(F)F)c3)cc2cn1	103250545	XVXDUWJDAATNHT-UHFFFAOYSA-N	387.365	4.741	0	1	GJAF	
CC1(C)OC(=O)N(c2ccc(-n3nnc4ccccc43)cc2)[C@H]1c1ccccc1	147529476	FEPMOIGAYQDZQG-NRFANRHFSA-N	384.439	4.897	0	1	GJAF	
O=C1CCC[C@@H](c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)CC1	586883672	FOOCAMVKKBXFEP-MRVPVSSYSA-N	375.188	4.961	0	1	GJAF	
CC(C)CCOc1ccc(Br)cc1-c1nc2c(Cl)ncnc2[nH]1	586980980	CMVABNOXNFUXLR-UHFFFAOYSA-N	395.688	4.861	0	1	GJAF	
CC(C)CCOc1ccc(Br)cc1-c1nc2cnc(Cl)[nH]c-2n1	586981667	LCJHOFTXQQXIHO-UHFFFAOYSA-N	395.688	4.812	0	1	GJAF	
N[C@@H](N=O)c1ccc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1	587149021	FTZOCMYPFMBGNC-UXHICEINSA-N	394.381	4.733	0	1	GJAF	
CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2c(F)cnc(Cl)c2[nH]1	587192475	UMSFFJLSFKSMDF-OAHLLOKOSA-N	390.846	4.707	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3cnccc32)[C@H]1c1ccc(F)cc1	587344464	GTVDPRFZYLLRMD-JTHBVZDNSA-N	375.399	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC[C@H](C(C)C)C[C@H]1C(=O)OCC)CC2=O	587480850	PNMGVRUDQHBJRW-FMKFIRIRSA-N	388.504	4.684	0	1	GJAF	
C[C@]1(CC(=O)NC2CCCCCCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587513184	QMVYVCXEONCLEF-XMMPIXPASA-N	383.532	4.909	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc3ccc(Cl)cn23)N1	587703730	HCPUVGYTTJSVHF-HUTHGQBESA-N	394.675	4.513	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)nc3ccccn23)N1	587705254	LTOXFCLHRUZURT-VFZGTOFNSA-N	394.675	4.513	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(/C=C/N2CCCCCC2)N1	587763879	AINGAKCRBVWASE-RJDHNFQOSA-N	381.333	4.727	0	1	GJAF	
COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1C	587808398	PYKRGYVSNSCTIW-MGNBDDOMSA-N	394.284	4.537	0	1	GJAF	
CC(C)Cc1ncc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)s1	587854858	SCAPQWBGSDWEAB-BMLIUANNSA-N	383.330	4.867	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc(Br)cc(F)c2[nH]1	587929098	FVNCERUPBJIIBL-XIKOKIGWSA-N	375.241	4.918	0	1	GJAF	
Oc1cc(-c2ccc(F)cc2)c(O)n1-c1cc(F)c(Br)cc1F	587943872	QXXLKHXYAGFPEX-UHFFFAOYSA-N	384.151	4.735	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](c1ccncc1)(C1CCCCC1)N(C)[C@H](C)C2	962564720	HJVYTIIKKNKEFP-OSPHWJPCSA-N	380.532	4.799	0	1	GJAF	
c1ccc(N2CCN3[C@H](c4nc5cccnc5s4)c4ccccc4C[C@@H]3C2)cc1	962637998	POUZHMVJSTUYKV-KNQAVFIVSA-N	398.535	4.528	0	1	GJAF	
CC(=O)Nc1ccc(-c2cnc(N)c(C(=O)Nc3c(C)cccc3Cl)c2)cc1	1857585451	DACSYBDJZSNSKN-UHFFFAOYSA-N	394.862	4.503	0	1	GJAF	
COc1c(C)n(OC)c2c(c1=O)[C@@H](CCCCCc1ccccc1)CC[C@@H]2OC	2356335912	HBUDYOSKHDWTOS-PMACEKPBSA-N	399.531	4.592	0	1	GJAF	
CCn1cc(CN2CCC[C@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cn1	12297667	ZKWMVQGOWBUZOS-NRFANRHFSA-N	391.490	4.804	0	3	GJAF	
CCOc1cc2c(cc1O)C(=O)CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12	26493367	BFVRIFSFSLMCSR-RFQISNHWSA-N	386.488	4.609	0	1	GJAF	
COc1ccc2c(=O)cc(/C=C/c3ccc(OC(F)(F)F)cc3)oc2c1OC	43066704	YMYRWSVMISDYGM-VMPITWQZSA-N	392.329	4.879	0	1	GJAF	
CCC[C@@H](CNCc1cccc(OCC)c1)CNc1cc(=O)c2ccccc2[nH]1	45211238	XDKQROWZKCLTHH-IBGZPJMESA-N	393.531	4.545	0	1	GJAF	
COc1cc(-c2c(O)n[nH]c2-c2cccc3ccccc23)cc(OC)c1OC	49069694	CPMCQUJYCNFXAZ-UHFFFAOYSA-N	376.412	4.628	0	1	GJAF	
O=C(c1ccc2ncccc2c1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21	71316973	DLJNSLWLHNUOJB-NMVJMZGASA-N	386.495	4.527	0	1	GJAF	
CCc1nn(C)c(C(=O)NCc2ccc(Oc3cccc(C)c3)cc2)c1Cl	103272679	SODAELDBLVYMSM-UHFFFAOYSA-N	383.879	4.667	0	1	GJAF	
COC(=O)c1cccn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc12	113673135	DGPBENAULQWOSK-UHFFFAOYSA-N	397.478	4.793	0	1	GJAF	
C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)CCSC(N)=N1	169686901	ABBOKULWGCGPJC-SFHVURJKSA-N	394.327	4.913	0	1	GJAF	
COc1ccc2nc(-c3nc4c(F)c(F)c(Br)cc4[nH]3)sc2c1	587035514	REHVSFWWOXPKEJ-UHFFFAOYSA-N	396.216	4.889	0	1	GJAF	
Cc1onc(-c2nc3c(Cl)nccc3[nH]2)c1COc1ccc(Cl)cc1	587076872	XWXDNJDDFUERME-UHFFFAOYSA-N	375.215	4.807	0	1	GJAF	
FC(F)=C(C[C@@H]1CCCN1)c1nc2cc(Cl)cc(Br)c2[nH]1	587089015	VWGVDLKHDUYCLZ-QMMMGPOBSA-N	376.632	4.729	0	1	GJAF	
CCS(=O)(=O)c1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587208959	HOVBFJWQQYDKRI-UHFFFAOYSA-N	399.471	4.907	0	1	GJAF	
CCC(CC)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587345378	OVILNSVIHIOJSR-QFIPXVFZSA-N	397.490	4.913	0	1	GJAF	
Cc1ccc(OCc2nc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cs2)cc1	587413449	OGZAYOKFJXANKN-IBGZPJMESA-N	380.469	4.628	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(COCC(F)(F)F)o1)CC2=O	587460132	GMTFRZOTRZKUNL-KRWDZBQOSA-N	384.350	4.723	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Br)c(F)cc1O)CC2=O	587467903	VHAWIHZCKBMDPD-KRWDZBQOSA-N	395.224	4.658	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCCC3)c(OC)c1)CC2=O	587474805	JXTXOEBXKJCPTJ-NRFANRHFSA-N	381.472	4.660	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Oc3ncccn3)cc1)CC2=O	587486469	BYWLGAADRBFJHR-FQEVSTJZSA-N	376.412	4.634	0	1	GJAF	
O=C1C[C@@H](c2cn(-c3ccc(Cl)cc3)nn2)Oc2c1ccc1c2CCCC1	587500596	MHUBWIZQSLNLDY-FQEVSTJZSA-N	379.847	4.506	0	1	GJAF	
COc1ccccc1C1CC2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587805930	GWAAQWYPSQDVIG-VAEFPZBPSA-N	390.296	4.904	0	1	GJAF	
COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)cc1C	587810904	YICFIHVFZWGTNU-WYRIXSBYSA-N	394.284	4.537	0	1	GJAF	
COc1cccc(-c2cc(O)cc(-c3nc4cc(OC)cc(OC)c4[nH]3)c2)c1	587931527	AGJBFZFHTQNQID-UHFFFAOYSA-N	376.412	4.628	0	1	GJAF	
CCOC(=O)c1ccc2nc([C@@H](c3ccccc3)c3ccc(OC)cc3)[nH]c2c1	587938536	WXYZJXWTHZQSKN-QFIPXVFZSA-N	386.451	4.928	0	1	GJAF	
C[C@@H](N=c1nc[nH]c2sc(-c3ccc(C(=O)O)cc3)cc12)c1ccccc1	653698606	IVSHHGRRDLCTLF-CYBMUJFWSA-N	375.453	4.652	0	1	GJAF	
COc1cccc(C[C@@]2(C)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1F	962720320	TVLRHIAMDSUEPT-ZHRRBRCNSA-N	389.511	4.795	0	1	GJAF	
COCOc1ccc(C[C@@H]2Cc3cccc(OCc4ccccc4)c3C2=O)cc1	1857747460	YJJXMMMUYKWHQU-OAQYLSRUSA-N	388.463	4.846	0	1	GJAF	
COc1ccccc1-c1onc(C(C)(C)C)c1C(=O)NCCc1ccccc1F	776228	PDVWRNPVSXGVBZ-UHFFFAOYSA-N	396.462	4.759	0	1	GJAF	
COc1ccc2c(c1)CCc1c-2n(CCN2CCCCC2)c2ccc(OC)cc12	1651452	FNBNQMUPTSSJOW-UHFFFAOYSA-N	390.527	4.910	0	1	GJAF	
CCc1ccc(-c2nc(CSCC(=O)NCc3ccccc3)c(C)o2)cc1	5057568	YYNNFJDZASRVIP-UHFFFAOYSA-N	380.513	4.762	0	1	GJAF	
COc1cc(/C=C\C2=C[C@@H]3c4ccccc4N(C)[C@H]3C=C2)cc(OC)c1OC	28116530	CCDUESIHTHPSFY-LZMFKIAJSA-N	375.468	4.824	0	1	GJAF	
O=C1Nc2ccccc2C(c2ccccc2F)=N[C@@H]1C[C@@H]1CNc2ccccc21	28239797	OXSUDDPCTKVKFQ-IVZQSRNASA-N	385.442	4.583	0	1	GJAF	
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCCN3)sc2ccccc12	45253168	BVZVUDIBWKNPHW-CMDGGOBGSA-N	392.528	4.504	0	1	GJAF	
CC(C)(C)CC(C)(C)n1nnnc1CNC(c1ccccc1)c1ccccc1	73168873	MFFWJHWANNANGS-UHFFFAOYSA-N	377.536	4.724	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(NC2CCCC2)nc1-c1ccccc1F	82150383	DPJWUOUAKWHAIH-QRWLVFNGSA-N	396.510	4.946	0	1	GJAF	
Cc1[nH]c2ncccc2c1[C@@H]1CCN(C(=O)C(C)(C)c2ccc(Cl)cc2)C1	84687129	MVTLFHFSFGMNSR-OAHLLOKOSA-N	381.907	4.818	0	1	GJAF	
CC[C@]1(C(=O)NCCc2cc(Cl)sc2Cl)[C@@H](C)C1(Cl)Cl	103295260	WPXWTWCJPBHEKA-JMCQJSRRSA-N	375.148	4.934	0	1	GJAF	
NC(=O)c1cccc(-c2ccc3nccc(Nc4cccc5[nH]ncc45)c3c2)c1	143123875	UVCHZQRHHYMSJH-UHFFFAOYSA-N	379.423	4.621	0	1	GJAF	
CC1(C)CC[C@@]2(CC[C@@H]3[C@H]4CCc5cc(C(N)=O)ccc5[C@@H]4CC[C@]32C)OC1=O	202681528	YVAJWBACBRSVPR-TVCRXJPTSA-N	395.543	4.744	0	1	GJAF	
COc1ccc2cc1COCC=CCCOc1cccc(c1)-c1ccnc(n1)N2	254134013	HQKBTTAFASOYDG-UHFFFAOYSA-N	389.455	4.751	0	1	GJAF	
FC(F)(F)c1ccc(O[C@@H]2[C@@H](n3ccnc3)CCC[C@H]2n2ccnc2)cc1	299806893	DNBQVPSYYPANAF-PIIMJCKOSA-N	376.382	4.512	0	1	GJAF	
COC(=O)c1ccc2nc(-c3ccccc3C(=O)c3cc(C)ccc3C)[nH]c2c1	586881439	GADLKMWKDKFWOA-UHFFFAOYSA-N	384.435	4.864	0	1	GJAF	
Fc1c(F)c(F)c2[nH]c(-c3nc(Br)ccc3Cl)nc2c1F	587005004	IOBHNRLMZGOUJE-UHFFFAOYSA-N	380.526	4.597	0	1	GJAF	
O=N[C@@H](C(=O)Nc1ccccc1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587104759	VRYZVALLXPVFLV-JOCHJYFZSA-N	393.402	4.892	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCNc3ccccc32)[C@H]1c1ccc(F)cc1	587343941	AEMCYTSOMWOHJN-GMAHTHKFSA-N	375.399	4.601	0	1	GJAF	
C/C=C/CC[C@]1(CC(=O)OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348640	HFVZRBPOLWHKLZ-KPJYPUMDSA-N	398.430	4.548	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CC[C@H](O)c3ccccc32)[C@H]1c1ccc(F)cc1	587352217	KKIPGXIBESAQDZ-SSPYTLHUSA-N	390.410	4.613	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CC2=O)c2cc(O)ccc2-c2ccc(O)cc21	587476008	BJUDHWZOHRZDFT-UHFFFAOYSA-N	388.419	4.645	0	1	GJAF	
COc1cc(F)ccc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587726305	IECXJENSKLUWNK-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)OCc1ccccc1	587862496	BMOYXYJALXNTBZ-UHFFFAOYSA-N	376.334	4.762	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)N[C@H]1CCCC[C@@H]1C	587864608	PSHBIKCPQQBDAS-WFASDCNBSA-N	397.466	4.879	0	1	GJAF	
Fc1ccccc1[C@@]1(c2ncco2)NC2(CC2)Cc2ccc(Br)cc21	961326079	QXHYRTPTSPFISW-HXUWFJFHSA-N	399.263	4.546	0	1	GJAF	
COc1ccc(C)cc1[C@]1(CCCC(=O)O)c2ccc(F)cc2C[C@@H]2CCCN21	963102723	NHPSJDSHZIRMAR-CYFREDJKSA-N	397.490	4.662	0	1	GJAF	
Cc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)s1	963177388	NMFGFFKTJRJCOK-XJKSGUPXSA-N	389.826	4.591	0	1	GJAF	
Cc1ccc([C@]2(CC(C)(C)C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c(C)c1	963474629	XDDVWXUDUHSWIN-RDPSFJRHSA-N	381.516	4.596	0	1	GJAF	
COc1ccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)cc1OC	1857552888	PHYAZRSXCWMTCL-UHFFFAOYSA-N	376.456	4.777	0	1	GJAF	
C[C@]12CC[C@@H]3c4cc(-c5ccccc5)c(O)cc4CC[C@H]3[C@@H]1C[C@H](C(=O)O)[C@@H]2O	1857643452	FTMFUKQDLSRMMV-SDWYFPQRSA-N	392.495	4.587	0	1	GJAF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3C=CC4=C(CNC4=O)[C@@]3(C)[C@@H](O)C[C@@H]12	2356804901	VBGJQOIQMQDGJB-UJJGKMETSA-N	383.576	4.619	0	1	GJAF	
COc1cccc(CN2C(=O)COCc3ccc(-c4cccc(F)c4)cc32)c1	205228893	QYWIYHFUPAFZIB-UHFFFAOYSA-N	377.415	4.565	0	3	GJAF	
CN1C(=O)c2ccccc2[C@H](C(=O)NCCC2=CCCCC2)[C@@H]1c1cccs1	6725186	KBBJVKFUFOOAMI-SFTDATJTSA-N	394.540	4.665	0	1	GJAF	
O=C(CC(c1ccccc1)c1ccccc1)N1CCC(Nc2cccnc2)CC1	13729115	ZJKWHHHHZUOJLU-UHFFFAOYSA-N	385.511	4.707	0	1	GJAF	
CCCCOCc1c(N2CCN(C)CC2)nc2ccccc2c1-c1ccccc1	13797086	OKPZXMBXPXRJLT-UHFFFAOYSA-N	389.543	4.970	0	1	GJAF	
Fc1cccc(CNC2=N[C@H](c3cccc(F)c3)[C@H](c3cccc(F)c3)N2)c1	13979728	WINIQPJCGMYACE-OYRHEFFESA-N	381.401	4.635	0	1	GJAF	
COc1cc(C(=O)O[C@H]2C/C(C)=C/CC[C@@](C)(O)/C=C/[C@@H]2C(C)C)ccc1O	16030398	AXMOKBGJJAVUOP-KRASTMOUSA-N	388.504	4.636	0	1	GJAF	
COC(=O)[C@H](c1ccc2c(c1)OCO2)C1c2ccccc2CCc2ccccc21	26815854	YRFGKNFBHATPQQ-HSZRJFAPSA-N	386.447	4.603	0	1	GJAF	
O=C1C[C@@H](c2cccc3ccccc23)Cc2c1c(=O)c1cc(Cl)ccc1n2O	27086256	CPCMNHFFNKCYGC-AWEZNQCLSA-N	389.838	4.958	0	1	GJAF	
CCOC(=O)c1ccc(OCCCCCCC(C(=O)CC)C(=O)CC)cc1	32138848	JROLJFRWNDRJCZ-UHFFFAOYSA-N	376.493	4.767	0	1	GJAF	
CC(=O)N[C@H](C)c1cc(-c2cnc(Oc3ccc(OC(C)C)cc3)s2)no1	35259987	VKUWGEGVBYLQIB-GFCCVEGCSA-N	387.461	4.575	0	1	GJAF	
COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2ccncc2[nH]1)C1CC1	35815339	XVRMBKTWYOUVHL-HSZRJFAPSA-N	382.479	4.762	0	1	GJAF	
O[C@@H]1C[C@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(c2ccccc2)CC1	40867241	WCHFHKCWWZOPBX-WXFUMESZSA-N	383.507	4.504	0	1	GJAF	
COc1ccc(C[C@H](C)[C@H](C)Cc2cc(OC)c(OC)c(OC)c2)cc1OC	42965736	SDTABXKGPYKKJI-JKSUJKDBSA-N	388.504	4.787	0	1	GJAF	biogenic
Cc1ccc(C(=O)NC(C)(C)C)cc1-c1ccc2c(c1)NC(=O)C21CCCC1	72109393	UGWKZHMBSIGDQU-UHFFFAOYSA-N	376.500	4.954	0	1	GJAF	
CC(=O)[C@@H]1[C@H](c2cccc(C(F)(F)F)c2)NC(=O)N(Cc2ccccc2)[C@@H]1C	72140908	AHCWZEKNBFRKFE-ZNOIYHFQSA-N	390.405	4.566	0	1	GJAF	
CC[C@@H](CO)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1	72175480	ZEQRYUQEPYSVBU-FQEVSTJZSA-N	382.935	4.502	0	1	GJAF	
CCc1ccc(-c2csc(N[C@H](C(=O)NCC(F)(F)F)[C@@H](C)CC)n2)cc1	82195281	MQFBUXRUAVCTLI-LRDDRELGSA-N	399.482	4.878	0	1	GJAF	
OC[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CNC2CCCC2)N1CC1CC1	95871999	QZDICNVEVIONNO-TWJOJJKGSA-N	394.603	4.715	0	1	GJAF	
CC(C)(C)NC(=S)N1CC[C@@H]2C[C@@H]1c1cc(-c3ccc4c(c3)OCO4)ccc12	103062750	ORHSAEVJRNXYHC-VQIMIIECSA-N	394.540	4.989	0	1	GJAF	
CCC[C@H](OC(=O)COc1ccc(Cl)cc1Cl)P(=O)(OC)OC	103210604	RDVVZFJYIDVUAS-CQSZACIVSA-N	385.180	4.528	0	1	GJAF	
CC(C)(C)Oc1ccc(Oc2ccc(F)cc2C(=O)Nc2cc[nH]c(=O)c2)cc1	143192165	QNKJHZQKTGVKRT-UHFFFAOYSA-N	396.418	4.736	0	1	GJAF	
O=C1CSC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc3ccccc3c2)=N1	169336302	UBNXOSPQEJVHFK-HXUWFJFHSA-N	389.455	4.759	0	1	GJAF	
CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=C[C@H]1c1cccc(OC)c1	169348100	AFNXKZTXBIZKJA-IBGZPJMESA-N	383.875	4.914	0	1	GJAF	
O=S(=O)(/C=C/c1nc2cccc(OCc3ccccc3)c2[nH]1)c1ccccc1	586924012	DWUOQKYDBKSEEM-CCEZHUSRSA-N	390.464	4.587	0	1	GJAF	
N=C(N)c1ccc2nc(-c3cc(Cl)cc(Cl)c3Br)[nH]c2c1	586974505	DKBLNNBTLHOERT-UHFFFAOYSA-N	384.064	4.583	0	1	GJAF	
FC(F)(F)c1cc2nc(CSc3nnc(S)s3)[nH]c2cc1Cl	587024902	GPEKCUQUCKQQFO-UHFFFAOYSA-N	382.845	4.668	0	1	GJAF	
COc1ccc2nc(-c3csc4c3CN(C(=O)OC(C)(C)C)CC4)[nH]c2c1	587031567	ITAJFLKYIUJHKD-UHFFFAOYSA-N	385.489	4.593	0	1	GJAF	
Ic1cccc2nc([C@H]3SCCc4sccc43)[nH]c12	587036685	JOBIRYLEGJIMJV-ZDUSSCGKSA-N	398.294	4.608	0	1	GJAF	
C[C@]1(c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)C=C(c2ccccc2F)NO1	587155119	HXMOMIWPHOVTFK-XMMPIXPASA-N	399.425	4.724	0	1	GJAF	
Cc1cc(F)c2[nH]c(/C=C\c3cccc(I)c3)nc2c1	587183975	MSERXSZVBIOFOE-WAYWQWQTSA-N	378.188	4.785	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OC(F)(F)F)cc1Cl)[C@@H](C2)C3=O	587419659	DLSUSDJZMDFCDM-YVEFUNNKSA-N	384.737	4.736	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(F)cc1)(c1ccccn1)CC2=O	587467300	QMQHVVGRYHYCCY-QHCPKHFHSA-N	377.415	4.788	0	1	GJAF	
C[C@H](Oc1ccccc1)[C@]1(/C=C\N(C)C)CC(=O)c2ccc3c(c2O1)CCCC3	587513637	SXRQEODOQQXXCC-HJEGPJBOSA-N	391.511	4.812	0	1	GJAF	
C[C@@H]1Cc2ccc(F)cc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587569895	NHDHAAUPLRRMTH-QPTLAOIZSA-N	376.383	4.581	0	1	GJAF	
Cc1cccc2c3c([nH]c12)[C@]1(CC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587587382	GMMAZZZTDNWPHG-NBGIEHNGSA-N	397.430	4.985	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)c(F)c(F)c2F)N1	587717032	FIZODYRJPJAKLY-XABCROFNSA-N	392.165	4.768	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H](N=O)[C@@H]1CC[C@@]2(C)C1(C)C	587738600	BSBBHZFUMDJHAF-AJIVVGLMSA-N	395.316	4.909	0	1	GJAF	
Cc1cc2c([nH]1)CC(C)(C)C[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587801399	FYNIEDMZLPVKCZ-FKIZINRSSA-N	391.328	4.975	0	1	GJAF	
O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(CC3CC3)[nH]c12	587960042	VGDNYQDPPYSIJP-UHFFFAOYSA-N	377.341	4.926	0	1	GJAF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@]2(CCc1ccccc1)[C@H]1CCCNC1	963102521	KOOHNETZEYOODX-RSEQLOHWSA-N	378.535	4.674	0	1	GJAF	
FC(F)(F)c1c(OCC(F)(F)c2ccccc2)ccn2c(CC3CC3)nnc12	1772593407	JFLIRSQDAYXCSS-UHFFFAOYSA-N	397.347	4.871	0	1	GJAF	
CC(=O)N[C@H]1CC[C@H](Cn2c(-c3cc(C)c(O)c(C)c3)nc3ccccc32)CC1	1857541490	IFJKXFYLNHQQDT-KESTWPANSA-N	391.515	4.721	0	1	GJAF	
COc1cc(C(C)C)c(C(=O)CSc2nnc(-c3ccccn3)o2)cc1C	1857605382	CWJWQWGXYVQCMP-UHFFFAOYSA-N	383.473	4.547	0	1	GJAF	
O=C(O)c1cccc(C=C2C[C@@H]3[C@@H](C=C[C@@H](O)C4CCCCC4)[C@@H](O)C[C@H]3C2)c1	2356331730	OINUMRGCICIETD-SJSRKZJXSA-N	396.527	4.673	0	1	GJAF	
C[C@](O)(CCCCCCCCCCc1ccccc1)C[C@]1(C)OC(=O)C[C@@H]1O	2356790939	GFBQUZIAOMGAPQ-XWGVYQGASA-N	390.564	4.948	0	1	GJAF	
COc1c(C)cc([C@H](O)c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)cc1C	61903333	KAVRPSYJETXPNL-KRWDZBQOSA-N	376.378	4.803	0	3	GJAF	
FC(F)(F)c1cccc(-c2cc3nc(NCCOc4ccccc4)ccn3n2)c1	61907219	RRFLCQFFAIATDI-UHFFFAOYSA-N	398.388	4.906	0	3	GJAF	
Cc1cc(C)c2c(c1)[nH]c1nnc(SCC(=O)Nc3ccc(Cl)cc3)nc12	2479482	IUIPYPNVVLOOGL-UHFFFAOYSA-N	397.891	4.507	0	1	GJAF	
CC(C)C[C@@H]1C[C@]2(CC[C@@H]3C[C@H]2C3(C)C)Oc2c(C=O)c(O)c(C=O)c(O)c21	4098454	SULUCYRQUAHFJK-XDQJAAQESA-N	386.488	4.830	0	1	GJAF	biogenic,in-vitro
O=C(O)C1=CCCN([C@@H]2CC[C@@]3(Cc4ccccc4Oc4ccccc43)C2)C1	64448045	DADRXTGBZRBZMD-NTKDMRAZSA-N	375.468	4.542	0	1	GJAF	
COc1cccc(CNCc2coc(-c3ccc(Cl)cc3Cl)n2)c1OC	72102470	ZZVGYZLZCAJMRC-UHFFFAOYSA-N	393.270	4.955	0	1	GJAF	
COc1ccc([C@H](O)c2nnc(Nc3cc(C(F)(F)F)ccc3F)s2)cc1	82078250	FEABICQTVSXBEO-AWEZNQCLSA-N	399.369	4.530	0	1	GJAF	
CCCCNc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2ccc(F)cc2)n1	82136240	CJSZTMARFHAABL-KXBFYZLASA-N	384.499	4.803	0	1	GJAF	
O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2SCCC3)cc1	96923889	IUDNSMYYWXWADB-UHFFFAOYSA-N	377.469	4.553	0	1	GJAF	
CCOc1ccc([C@@H]2C3=C(O)CCCC3=Nc3nc(SCC)nc(O)c32)cc1	100704463	YDFCBBNQWJOFLC-MRXNPFEDSA-N	397.500	4.907	0	1	GJAF	
COc1cc(-n2c(-c3ccc(O)cc3)csc2=S)cc(OC)c1OC	103278340	GWIHNXYEDGZJBH-UHFFFAOYSA-N	375.471	4.667	0	1	GJAF	
CC[C@]1(C(=O)NCCc2cc(Cl)sc2Cl)[C@H](C)C1(Cl)Cl	103295255	WPXWTWCJPBHEKA-JVXZTZIISA-N	375.148	4.934	0	1	GJAF	
[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccccn3)C2=S)cc1C(F)(F)F	167783742	PDPXRBAMRICIEV-UHFFFAOYSA-N	390.390	4.568	0	1	GJAF	
O=C(CCCCCCCCCCCCCCCO)Cc1cc(O)cc(=O)o1	263614261	DYSSQVXLNGGFFX-UHFFFAOYSA-N	380.525	4.911	0	1	GJAF	in-vitro
C1=CN2C=CC1=NCc1ccc(cc1)CN=C1C=CN(C=C1)Cc1ccc(cc1)C2	377521730	LGZIALQDRWXQQN-UHFFFAOYSA-N	392.506	4.968	0	1	GJAF	
COc1ccc(C=O)c2cc(-c3nc4cc(OC(F)(F)F)ccc4[nH]3)oc12	586904315	URRKWXCEEISNGA-UHFFFAOYSA-N	376.290	4.696	0	1	GJAF	
C[C@@H](O)c1ncc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)s1	587020904	CQODUZHGWNPDDJ-RXMQYKEDSA-N	392.200	4.521	0	1	GJAF	
CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cccc(OCc3ccccc3)c2[nH]1	587042937	NXQCZVVYGZQAMG-QGZVFWFLSA-N	395.528	4.762	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3ccc(OC)cc3C(F)(F)F)nc2c1	587095647	OTGWWQGXJIBUBP-UHFFFAOYSA-N	384.741	4.697	0	1	GJAF	
COc1cc(OC)c2[nH]c([C@H](C(C)C)N(C)C(=O)OCc3ccccc3)nc2c1	587198322	YJXDMJNQMLMLJD-FQEVSTJZSA-N	397.475	4.546	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(C=COc3cc(F)ccc32)[C@@H]1c1ccc(F)cc1	587330932	GHRUMCOFQPUSCC-GGAORHGYSA-N	392.357	4.831	0	1	GJAF	
CCN(CC)[C@@H]1CCCC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587339809	SWKIYPJDVRTIOV-AOHZBQACSA-N	397.490	4.913	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3ccc(O)cc3C2)[C@H]1c1ccc(F)cc1	587359375	YIZRIFYWHMZUHD-UPVQGACJSA-N	390.410	4.524	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1Cc1ccc(OC)cc1)CC2=O	587469351	CXSUVQSMRRBNGL-HSZRJFAPSA-N	391.467	4.910	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(C)nn(CC(C)C)c1OCC)CC2=O	587479529	ZQZKDBKHBKUXHN-LJQANCHMSA-N	386.492	4.611	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587518718	NZRARPAYBILDGE-YQTVDWTPSA-N	397.515	4.545	0	1	GJAF	
CCOC(=O)c1c(C)[nH]c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587524779	KDWZAYQEDYPNHB-HSZRJFAPSA-N	381.472	4.568	0	1	GJAF	
CC(C)(C)c1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccn1	587590056	WYDCPFXQACAPQC-UGKGYDQZSA-N	375.424	4.788	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Br)co2)N1	587679866	FZFIKUKLDSFOQV-JKYUHCHBSA-N	389.062	4.567	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C(C)(C)CN2CCC[C@@H](C)C2)N1	587763205	XQIYQZMRNVXRSN-TYILLQQXSA-N	397.376	4.922	0	1	GJAF	
COc1ccc2oc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2c1	587831829	ITMSFHQESXCBFL-APBUJDDRSA-N	390.252	4.967	0	1	GJAF	
CC[C@]1(c2ccc3c(c2)CCO3)N[C@H](C)Cc2ccc(F)c(Br)c21	587834228	KGOOMYAPHSGHQU-MPBGBICISA-N	390.296	4.711	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(c2)C[C@@H](C)O3)N1	587834750	SIHJLJXIYSQXSR-XCJKDKRRSA-N	376.269	4.535	0	1	GJAF	
CCOc1cc([C@@]2(C)c3ccsc3CCN2Cc2cccn2C)ccc1OC	962395754	DSJPEPWWBVPPHR-QHCPKHFHSA-N	396.556	4.816	0	1	GJAF	
COc1ccccc1-n1cc([C@@]2(C)NCCc3cccc(-c4ccccc4)c32)cn1	962661043	IZSBTRDQDYXAST-AREMUKBSSA-N	395.506	4.957	0	1	GJAF	
COc1cccc([C@]2(c3cccc(C)c3)c3ccc(F)cc3C[C@@H]3CCCN32)n1	963104197	HTEIMPAQJDWRNI-OFVILXPXSA-N	388.486	4.850	0	1	GJAF	
Cc1cnc([C@H](CC(=O)O)c2cc(Cl)cc(-c3ccncc3F)c2)s1	1772644134	VIVAYQFHBDRGGR-OAHLLOKOSA-N	376.840	4.913	0	1	GJAF	
C[C@]12CC[C@@H]3c4cc(-c5ccccc5)c(O)cc4CC[C@H]3[C@@H]1C[C@@H](C(=O)O)[C@H]2O	1857643454	FTMFUKQDLSRMMV-ZHHOYJLESA-N	392.495	4.587	0	1	GJAF	
COc1ccc2c(c1)c(CCNC(=O)C1CCC1)c1n2CCCc2ccccc2-1	13494183	IEQGPSPMEXPVGQ-UHFFFAOYSA-N	388.511	4.722	0	1	GJAF	
CNCCCCCCN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1	13743910	VUYOCXNTVLFCAE-OAQYLSRUSA-N	386.967	4.815	0	1	GJAF	
c1ccc(-c2nn3c(c2-c2cc(N4CCCC4)nc4ccccc24)CCC3)nc1	14976373	JXGHHJQETWYELK-UHFFFAOYSA-N	381.483	4.707	0	1	GJAF	
CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(O)c(C(=O)O)c2)oc1=O	36124539	LQBGPVOQAWKEAH-UHFFFAOYSA-N	398.436	4.691	0	1	GJAF	
Fc1ccc(NC(=S)N2CCC(c3cccc(Br)c3)=N2)c(F)c1	40917001	XKZLPDZIAPVNBN-UHFFFAOYSA-N	396.260	4.534	0	1	GJAF	
COc1ccc(CCN(C)C(=O)CCc2ccc(Cl)c(Cl)c2)cc1OC	63539285	DCEAVJCLOUAHCY-UHFFFAOYSA-N	396.314	4.644	0	1	GJAF	
COc1cc(C[C@H]2CC(c3cccc4ccccc34)=NO2)ccc1OC(C)=O	103212101	JYNFMBPFIYFJFX-SFHVURJKSA-N	375.424	4.509	0	1	GJAF	
COC[C@@H](C)NC(=O)c1cc(-c2ccc(C)cc2)cc(-c2scnc2C)c1	113752741	WWCOHRWAVNZJSZ-OAHLLOKOSA-N	380.513	4.859	0	1	GJAF	
CC(C)Nc1nc(-c2ccccn2)nc(NC(C)C)c1Cc1ccccc1F	116193752	YKWIJCVFXDRORF-UHFFFAOYSA-N	379.483	4.909	0	1	GJAF	
Cc1ccc([C@H](C)[C@H](O)c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1	586884780	ARNHLBWYQUJQEB-FVMDXXJSSA-N	381.220	4.749	0	1	GJAF	
Cc1cccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c12	586961732	SPYSONFFWHGUJL-AHRSYUTCSA-N	395.528	4.566	0	1	GJAF	
Clc1cnc(Cl)c2[nH]c(-c3cc4ccc(Br)cn4c3)nc12	587006141	ILXQHQAFBBZTDA-UHFFFAOYSA-N	382.048	4.947	0	1	GJAF	
Clc1ccnc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)[nH]c12	587081928	YKUICIYGFLDLTI-UHFFFAOYSA-N	381.226	4.641	0	1	GJAF	
O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)c1coc2ccccc12	587281157	YVJBJGOQJFXWOZ-UHFFFAOYSA-N	397.312	4.985	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@@H]2c2ccccn2)[C@@H]1c1ccc(F)cc1	587334073	DNVBKZDEVWEJFY-CKUXNOBLSA-N	389.426	4.992	0	1	GJAF	
Cc1c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cnn1C(C)C	587341255	JCRIWHNMQUHALN-GGAORHGYSA-N	394.446	4.891	0	1	GJAF	
Cc1ccc(C(=O)Oc2cccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)cc1	587402731	HEGPZGRLGZLRJY-QFIPXVFZSA-N	387.435	4.811	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(Cl)c1OC)CC2=O	587460583	NOZVMHWSHKSBDQ-KRWDZBQOSA-N	376.836	4.722	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1[C@@H](CC(C)C)C(=O)O)CC2=O	587472069	XHOLCDHSCAAJJH-PXNSSMCTSA-N	385.460	4.525	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ncccc1C(F)(F)F	587547589	LYJKJKLZLNCHHQ-HNAYVOBHSA-N	387.313	4.509	0	1	GJAF	
CO[C@H](C)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587597638	VKUOAKUEDBFCNR-OECQAKIHSA-N	390.435	4.977	0	1	GJAF	
Cc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C)c1O	587606359	DUFSDLVCZKJIKW-AUSIDOKSSA-N	376.408	4.592	0	1	GJAF	
Cc1cccc(NC(=O)c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)c1C	587622386	ALCQSHIBQMQFQA-UHFFFAOYSA-N	397.276	4.984	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(COc3ccc(Cl)cc3C2)N1	587695879	JRBUYYRBVRGHMI-MLCYQJTMSA-N	396.687	4.606	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)ccc3nccn23)N1	587704639	KDIZXFHDSLYHOZ-FVMDXXJSSA-N	394.675	4.513	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3ccc(F)cc3C2)N1	587737030	XTFDPPSDYHZLDY-JEOXALJRSA-N	378.260	4.646	0	1	GJAF	
COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(Br)cc(C)cc3[nH]2)cc1	587785738	OKPINUURMVGIRL-UONOGXRCSA-N	385.261	4.577	0	1	GJAF	
COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1OC	587805556	GILYKLIYWFZXBB-XTZNXHDOSA-N	394.284	4.537	0	1	GJAF	
Cc1cc(CNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)no1	618012349	BQPDSXSBTWJJBY-UHFFFAOYSA-N	386.499	4.890	0	1	GJAF	
S=c1cc(-c2ccc(OCCCCCN3CCNCC3)cc2)ss1	653725394	RRHHKDRAWPAONL-UHFFFAOYSA-N	380.604	4.660	0	1	GJAF	
O=C(NCCCCc1ccccc1)n1c(=O)oc2cccc(-c3ccccc3)c21	653795326	BYOZXGAZKBZKNM-UHFFFAOYSA-N	386.451	4.842	0	1	GJAF	
CC[C@H](NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@H]21)C(=O)O	653846208	HTXZIJWDNXDPTO-HBUYNFGHSA-N	385.548	4.800	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](Cc1cccc(OC(F)(F)F)c1)N(C)[C@H](C)C2	962622804	CHKAWAPFTMUZPL-ACJLOTCBSA-N	395.421	4.763	0	1	GJAF	
CC1(C)CC(=O)C(C[C@@]2(C)NCCc3cccc(-c4ccccc4)c32)C(=O)C1	962665049	JNPYQPQORCDHHW-RUZDIDTESA-N	375.512	4.679	0	1	GJAF	
CCn1c([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)nc2ccccc21	962695863	GEBKBYHSJGUUML-BTYIYWSLSA-N	381.520	4.648	0	1	GJAF	
Cc1ccc(F)cc1[C@]1(C[C@H](C)CC(=O)O)NCCc2c1sc(C)c2C	963027735	TUIXXBNPIPEKRD-GTJPDFRWSA-N	375.509	4.703	0	1	GJAF	
CCOC(=O)c1[nH]c(C)c([C@]2(C)NCCc3c(Cl)cc(Cl)cc32)c1CC	963112926	SYUNPDZZEREZDM-HXUWFJFHSA-N	395.330	4.778	0	1	GJAF	
COc1ccc(C(=O)Nc2ccc3cccc(O)c3n2)cc1OC1CCCC1	1857542809	YFPRYSCSGSYRMT-UHFFFAOYSA-N	378.428	4.523	0	1	GJAF	
COc1cc(C(=O)O[C@H]2CC=C(C)CCCC(C)(C)[C@H](O)C=C2C)ccc1O	2356430443	VCQQSPUHIVJOLT-PZJWPPBQSA-N	388.504	4.780	0	1	GJAF	
COC(=O)CC(=O)OC[C@]1(C)CCC[C@@]2(C)c3ccc(C(C)C)cc3CC[C@H]12	2356778980	IORUCXWJMANCBV-QDSKXPNFSA-N	386.532	4.927	0	1	GJAF	
COC(=O)c1c2c(cc3c1C[C@]1(C3)Cc3cc4c(c(C(C)=O)c3C1)CCC4)C=CC2	1645347	ZYYVJLQEELHLTG-MHZLTWQESA-N	398.502	4.618	0	1	GJAF	
CCCCNC(=O)[C@H](C)[C@H]1Sc2ccccc2N(Cc2ccc(C)cc2)C1=O	5022142	DHBNVBBFWBSWGO-DYESRHJHSA-N	396.556	4.555	0	1	GJAF	
COc1ccc(C2=NN(C3CCCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC	13474122	AASKIWUYRYLTIE-VQTJNVASSA-N	396.531	4.945	0	1	GJAF	
Cc1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1	13610231	YKKWBLSUYZOORV-UHFFFAOYSA-N	397.482	4.829	0	1	GJAF	
C[C@H](O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c([C@@H](C)O)c3C1)CCC4)CCC2	17254890	ZHTIYCLFXYIHRK-XKAURWHASA-N	388.551	4.654	0	1	GJAF	
CCOC(=O)c1c(N)oc2c1c(Sc1ccccc1)c(O)c1ncccc12	66080367	LNQRLXYWZAMYRQ-UHFFFAOYSA-N	380.425	4.597	0	1	GJAF	
CN(C)c1cccc2c(C(=O)N[C@@H]3CC34CCN(c3ccccc3)CC4)cccc12	95575338	GYTWGPKZSUIZTA-XMMPIXPASA-N	399.538	4.695	0	1	GJAF	
Cc1csc(NC(=O)c2ccc(COc3cccc(C(F)(F)F)c3)o2)n1	95755670	ZCBISHDVLKRFRR-UHFFFAOYSA-N	382.363	4.895	0	1	GJAF	
[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3cccc(OC)c3)o2)[C@H](C)O)c(C)c1Cl	146534935	SUEYNNNIDUVKDD-KPZWWZAWSA-N	398.850	4.792	0	1	GJAF	
COC(=O)[C@H]1[C@H]2CC[C@H]3CC[C@H]1N(C/C2=C\c1ccc(-c2ccco2)cc1)C3	253635205	CYPOFYBINIXHML-QGHPIOAWSA-N	377.484	4.623	0	1	GJAF	
CC(=O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C	255214566	HCAQWVKVUOLAIG-FKHSOBLRSA-N	376.581	4.592	0	1	GJAF	
Ic1ccc2nc([C@H]3SCCc4sccc43)[nH]c2c1	587036476	CIFJMSHVFROWRS-ZDUSSCGKSA-N	398.294	4.608	0	1	GJAF	
Cc1ccc2c3c(cc(CC(=O)c4ccccc4O)nc13)-c1ccccc1C2=O	587100568	CZTQHUDGKAABSB-UHFFFAOYSA-N	379.415	4.886	0	1	GJAF	
C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc5c(c4[nH]3)CCCC5)cc2N1	587123468	IQKAJEVDWULQDH-BONVTDFDSA-N	375.398	4.613	0	1	GJAF	
COc1cc2nc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)[nH]c2cc1F	587161972	ACUFLWMLSFHAFY-UHFFFAOYSA-N	379.366	4.769	0	1	GJAF	
CCc1ccc2[nH]c(-c3c(I)cnn3[C@@H](C)CC)nc2c1	587181018	LLRRCUXQOXTSKL-JTQLQIEISA-N	394.260	4.564	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cccc(OC[C@@H]4CO4)c3)nc3cccc1c23	587208926	GFILSOJSFLEOCD-QGZVFWFLSA-N	379.415	4.891	0	1	GJAF	
O=C1c2ccccc2-c2cc(CCc3ccc4c(c3)OCO4)nc3cccc1c23	587209848	VCZLKHOIXRAFQU-UHFFFAOYSA-N	379.415	4.960	0	1	GJAF	
Oc1ccc(Nc2cccc(-c3nc4c(F)cnc(Br)c4[nH]3)c2)cc1	587242143	HPZVGWCOSYQPAU-UHFFFAOYSA-N	399.223	4.976	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1nc3cc(Cl)ccc3n1C)CC2=O	587460749	HRLJHGQUUWPXFM-OAQYLSRUSA-N	384.863	4.765	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(C(=O)OCC)cc1Cl)CC2=O	587462647	QDLUESLTKORQJJ-LJQANCHMSA-N	388.847	4.881	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](/C=C\N(C)C)(c1ccc(Cl)s1)CC2=O	587495023	ORILAAVJYYLFIF-JPMGXVIASA-N	391.920	4.996	0	1	GJAF	
Cc1nn(C)c(C)c1[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587515337	KSANBXSMKVFWLQ-RUZDIDTESA-N	386.495	4.825	0	1	GJAF	
CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587597531	QWOZBPKWVPSISJ-NFBKMPQASA-N	376.408	4.802	0	1	GJAF	
O=C(c1ccc(Cl)cc1F)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587659099	XPKVLJGPFYNQOW-UHFFFAOYSA-N	396.780	4.684	0	1	GJAF	
Cc1cc(C)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587769093	NBOQDIDDFOHSNH-HXPMCKFVSA-N	377.301	4.706	0	1	GJAF	
COc1ccc(C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587809432	QJPCRVMTKOLCKU-BLVKFPJESA-N	378.285	4.589	0	1	GJAF	
CC(=O)C[C@@]1(Cc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587814190	RPXHQKRFSPDFDS-XCLFUZPHSA-N	390.296	4.540	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccnc(Cl)c1	587865292	SLSQWRXARHNQCJ-UHFFFAOYSA-N	395.768	4.705	0	1	GJAF	
O=C1CSC(=O)N1CCCCCCN1c2ccccc2Sc2cccnc21	653704647	ZAPXSILOZVCYCJ-UHFFFAOYSA-N	399.541	4.940	0	1	GJAF	
CCCCCCNC(=O)Oc1cccc(-c2ccc([C@H](C)C(=O)O)cc2O)c1	653726404	SQCUCAFRPJCACB-HNNXBMFYSA-N	385.460	4.916	0	1	GJAF	
COc1ccc(Nc2c(-c3ccc(OC)cc3)c(=O)oc3cc(O)ccc23)cc1	1772638737	ZBUCWKFLRVQLKH-UHFFFAOYSA-N	389.407	4.926	0	1	GJAF	
O=C(O)c1ccccc1-c1ccc(CN2C3=NCCCN3c3ccccc32)cc1	1857541070	HWLBQHQBZXLTSI-UHFFFAOYSA-N	383.451	4.638	0	1	GJAF	
CC(=O)c1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1O	1857557191	QHPAPVVRCDCUBQ-UHFFFAOYSA-N	381.516	4.709	0	1	GJAF	
Cc1ccc(NC(=O)CCN2CC[C@@]3(C)c4cc(O)ccc4C[C@@H]2[C@@H]3C)c(C)c1	1911574722	UIHCMNLOONICSN-XYURVEJXSA-N	392.543	4.562	0	1	GJAF	
CO[C@H](c1ccc(F)cc1)C1CCN(CCCOc2ccc(F)cc2)CC1	1540269	AFQBXLFNKPLFPM-JOCHJYFZSA-N	375.459	4.833	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCCCOC	4214025	FBBZXOBUHROPFR-YADHBBJMSA-N	388.552	4.977	0	1	GJAF	
O=C(Nc1nc(-c2ccccc2)nc2nc(-c3ccccc3)cn12)C1CCCC1	13492006	MGGUVXIOYHCEOC-UHFFFAOYSA-N	383.455	4.587	0	1	GJAF	
CCCN1CC/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O	13558284	BEEZEJNZAJOLSO-VBKFSLOCSA-N	379.566	4.774	0	1	GJAF	
C[C@H]1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccc(Cl)cc2)CC1	13860111	JKBANFCMSOHIAB-KRWDZBQOSA-N	382.935	4.920	0	1	GJAF	
Oc1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1	26566750	JEFCUUBCWLGGCU-UHFFFAOYSA-N	397.544	4.869	0	1	GJAF	
CCc1ccc(C[C@](C)(Oc2ccc(C(=O)c3ccccc3)cc2)C(=O)O)cc1	27548038	SBORDSOAMGAYQN-VWLOTQADSA-N	388.463	4.945	0	1	GJAF	
COC(=O)CSCC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21	28570963	VROCDOKAESRETB-UHFFFAOYSA-N	383.513	4.856	0	1	GJAF	
C[C@@H]1CC[C@@H]2[C@@H](CCCCc3ccccc3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4	40475026	MPBSXQIDQGNTFQ-FOQBDXEVSA-N	384.516	4.856	0	1	GJAF	
CC[C@H](NCc1coc(-c2cc(OC)c(OC)c(OC)c2)n1)c1ccccc1	72102025	RXCQURBZLQRWSN-SFHVURJKSA-N	382.460	4.608	0	1	GJAF	
Cc1ccc(-c2csc(N3CCC[C@H]3C(=O)NCc3ccccc3)n2)c(C)c1	82192017	XQQLNYOQMVPTTO-NRFANRHFSA-N	391.540	4.712	0	1	GJAF	
O=C(O)c1ccc(C[C@]2(C3=Cc4ccccc4C3)Cc3ccccc3[C@H]2O)cc1	95557096	COXZEKKBJOWBAG-AOYPEHQESA-N	382.459	4.843	0	1	GJAF	
COc1ccc(-c2cc(N3CCCC3)n(-c3cccc(Cl)c3)c(=O)c2)cc1	103221506	LSJKAUSCEYXSED-UHFFFAOYSA-N	380.875	4.767	0	1	GJAF	
CCCCN(c1sc2ccccc2c1Br)S(=O)(=O)CC	115231214	DYMWHTPKUIJCFC-UHFFFAOYSA-N	376.341	4.620	0	1	GJAF	
COc1cc2cc(-c3cccc(F)c3)n(Cc3cccc(C(=O)O)n3)c2cc1F	169701323	WOTFSADZXCFLFZ-UHFFFAOYSA-N	394.377	4.737	0	1	GJAF	
Cc1cc(Oc2ncc(Cl)c(C)c2Cl)ccc1-c1c(C)cnc(=O)n1C	261084881	CINBIPKMGSUMHJ-UHFFFAOYSA-N	390.270	4.867	0	1	GJAF	
Fc1cnc(Br)c2[nH]c(-c3cc(Cl)nc4ccccc34)nc12	587085637	YDZOXUUWHUGXEA-UHFFFAOYSA-N	377.604	4.728	0	1	GJAF	
COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1cccs1	587415194	YEEQLUPQUUNPPU-HXUWFJFHSA-N	395.480	4.933	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)ccc1O)CC2=O	587457861	OFRRMVOPXWNHKZ-QGZVFWFLSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@H]1N[C@@H]1c1ccccc1)CC2=O	587487439	VUCYJXWFMMSHBZ-DMTNHVFBSA-N	399.490	4.919	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@]2(CC[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)C1	587518111	AWTZJCUBSZNMJM-DNQXCXABSA-N	397.515	4.690	0	1	GJAF	
Cc1cc2c([nH]1)CC(C)(C)C[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589751	QMHJYAJLKDRNNU-HYBUGGRVSA-N	389.451	4.858	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3cc(Cl)ncc23)N1	587704862	KTCLLLGEOWUKJO-CQLKUDPESA-N	394.675	4.742	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3cc(F)ccc3n2C)N1	587730473	ITSALXHDSRDBQE-OVWNDWIMSA-N	391.259	4.843	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cncnc3)cc2)N1	587778175	KWBTXTODQYDPOZ-YUNKPMOVSA-N	398.279	4.669	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc3cnccc23)N1	587779396	RUTLUHZJCMAAOO-MPBGBICISA-N	385.280	4.934	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2-c2cncnc2)N1	587779756	VQGVTWKMNSLARY-MPBGBICISA-N	398.279	4.669	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3ncsc3c2)N1	587857899	NKQWPDPMJXFJOW-HUTHGQBESA-N	377.282	4.822	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(Cl)cn1C	587864429	GWCMNWVJRBWPIL-UHFFFAOYSA-N	397.784	4.648	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nc2c(OC)ccc(OC)c2s1	587873291	XNGFSZRFJDQYNB-UHFFFAOYSA-N	399.447	4.704	0	1	GJAF	
CC(C)(C)[C@]1(c2ccc(F)cc2Cl)N[C@H](C(=O)O)Cc2cc(F)ccc21	962927118	ZQZPSXSYYNFKNJ-PXNSSMCTSA-N	379.834	4.507	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@]1(C)c1ccc(C(=O)O)c(Cl)c1	963279706	JCVRWOVCSCCTCX-SFHVURJKSA-N	394.696	4.552	0	1	GJAF	
Cc1nnc2c(Nc3ccc(NC(=O)OC(C)(C)C)cc3)nc3ccccc3n12	1772602735	WQZHPMMLQPCCCZ-UHFFFAOYSA-N	390.447	4.677	0	1	GJAF	
CCN(C)CCC[C@@H](C)N=c1cc(-c2ccccc2)[nH]c2cc(OC)ccc12	1857603442	KYOJRCULYWQRQV-GOSISDBHSA-N	377.532	4.865	0	1	GJAF	
Cc1ccc([C@@H](OC[C@H](O)CN[C@H](C)c2ccccc2)c2ccccc2)cc1	2660353	UTLMVRAUAPUKKC-ZPZUNKDASA-N	375.512	4.813	0	1	GJAF	
COc1cc2ccccc2cc1C(=O)OCC1CCN(Cc2ccccc2)CC1	13755893	AZPBLAHLAZJEKV-UHFFFAOYSA-N	389.495	4.917	0	1	GJAF	
O=C(N[C@@H](c1ccccc1)c1c(F)cccc1Cl)c1snnc1C1CC1	28956919	QSUVXDFYSRRNDM-INIZCTEOSA-N	387.867	4.727	0	1	GJAF	
O=C(Nc1ccc2[nH]c(-c3ccc4c(c3)OCO4)nc2c1)c1ccccc1Cl	38147885	PJVQVFHLQKKXOY-UHFFFAOYSA-N	391.814	4.864	0	1	GJAF	
CN(CC[C@H](O)c1ccc(Cl)c(Cl)c1)C[C@@H]1C[C@@H]1C(=O)c1ccccc1	45323994	BNIIWEQXYQOKPL-ZWOKBUDYSA-N	392.326	4.868	0	1	GJAF	
O=c1c(Cc2ccc(Cl)cc2)nnc2scc(-c3ccc(Cl)cc3)n12	64447288	DNHRDAFTKLETQH-UHFFFAOYSA-N	388.279	4.716	0	1	GJAF	
COc1cc(OC)c(Br)c(-c2cc3cc(C)ccc3oc2=O)c1	72124325	SDQNCIIRQFGVMP-UHFFFAOYSA-N	375.218	4.548	0	1	GJAF	
c1csc(-c2nc3c(NC4CCCCCC4)ncnc3n2C[C@@H]2CCCO2)c1	82190504	KXPCGOVWBJHEHN-INIZCTEOSA-N	397.548	4.869	0	1	GJAF	
CCN(C)C(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccccc1)c1ccccc1	101372910	PNZJQNWUMDRJGB-FCQUAONHSA-N	397.478	4.711	0	1	GJAF	
CCCCCOc1c(OC)ccc2c(=O)n(CCc3ccc(O)cc3)ccc12	146842074	ALRVUQFYNWIIOY-UHFFFAOYSA-N	381.472	4.527	0	1	GJAF	
COc1ccc(-c2cc([C@H](O)C[C@H]3CCCCN3)c3cc(C)ccc3n2)cc1	169334620	JHHBCTFUAURJIK-HOYKHHGWSA-N	376.500	4.784	0	1	GJAF	
Cc1cc(-c2ccc(OC(=O)Nc3ccc(-c4cnccn4)cn3)cc2)ccn1	473111604	AQUPHPLXUVSULY-UHFFFAOYSA-N	383.411	4.520	0	1	GJAF	
Cc1ccc2c3c(cc(-c4sc5ncnn5c4C)nc13)-c1ccccc1C2=O	587101183	DWIFJLXMPXQCGT-UHFFFAOYSA-N	382.448	4.834	0	1	GJAF	
Cc1nc2c(s1)[C@@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587370392	AUVHXNWRBFRCML-KNQAVFIVSA-N	395.455	4.887	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccn1)(c1ccccc1OC)CC2=O	587490982	QRRKJQODROBVOV-DEOSSOPVSA-N	389.451	4.657	0	1	GJAF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)[C@H]1CC[C@@H]2CN(Cc2ccccc2)C1	587518346	GHKJOAYNDFWNER-ACWUQQCTSA-N	387.523	4.811	0	1	GJAF	
CC(=O)N1C[C@@H]2CC[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3cccc1c32	587518827	QOBNDPNGEUWJPK-SSOJOUAXSA-N	387.479	4.670	0	1	GJAF	
COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1Cl	587541572	FVBBUQSRNVPVCP-GHTZIAJQSA-N	382.799	4.757	0	1	GJAF	
C[C@@]1(C(=O)c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587550244	WAUMQPKAPJCWJJ-PGRDOPGGSA-N	394.810	4.649	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)cnc1Cl	587554943	YPNLLJCLVBXVMC-MAUKXSAKSA-N	388.206	4.797	0	1	GJAF	
COc1ccc(C)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587595271	QPTZDLFMMNXNOP-NZQKXSOJSA-N	376.408	4.586	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2cnccc2s1	587618144	NBVMWSDAXGJGOF-RXVVDRJESA-N	375.405	4.705	0	1	GJAF	
CCCn1nc(C2CC2)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587764414	PMUSPCQYZZKJEI-WYRIXSBYSA-N	392.316	4.696	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(/C=C/N2CCCCCC2)N1	587768043	SNXVVASFTRWXSY-WCVQDECDSA-N	381.333	4.727	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3ccccc3n2)N1	587780012	XKJGJJHFDKSLSO-MPBGBICISA-N	385.280	4.934	0	1	GJAF	
CC/C(=C\c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccc(C)cc1	587967137	LMJUPMCXQPGPMM-GHRIWEEISA-N	385.471	4.881	0	1	GJAF	
COc1cccc(Br)c1[C@H]1c2c(F)cccc2C[C@@H]2CCCN21	963101825	FICMOOZIDRCTFX-ORAYPTAESA-N	376.269	4.707	0	1	GJAF	
CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN[C@H]2C(F)(F)F	1857599452	DOTMKDSJHOLCPN-CQSZACIVSA-N	397.447	4.732	0	1	GJAF	
C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@H]1C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O	2356467778	DONHJHODAKWCJS-PXTVJIAFSA-N	393.483	4.923	0	1	GJAF	
CC(C)CNC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12	45366733	RHNLVGHNUAPSRA-CYBMUJFWSA-N	380.332	4.551	0	1	GJAF	
O=C(Nc1ccccc1)c1cccc(Oc2cncc(NCc3ccco3)n2)c1	82068853	YPCWWAXLVVBXJF-UHFFFAOYSA-N	386.411	4.726	0	1	GJAF	
CC1CCN(c2ncc(C(=O)N[C@H]3CCCC[C@@H]3C)c(-c3ccccc3)n2)CC1	82132576	DOJLZJGWKXLZCG-RXVVDRJESA-N	392.547	4.688	0	1	GJAF	
CCCOc1ccc(-c2cccc(C(=O)NCCCN3CCCCC3)c2)cc1	84688192	ZWFWPAMUEPOJKK-UHFFFAOYSA-N	380.532	4.748	0	1	GJAF	
COC(=O)C1=C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCc1ccoc1	85694329	DFZKVWMCSGKCMW-IHFIDZABSA-N	388.504	4.706	0	1	GJAF	
CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccccc2)CC1	95589597	XBRNPBHKYYHMKE-UHFFFAOYSA-N	398.856	4.934	0	1	GJAF	
CCC1(CC)c2c(ccc(OC)c2OC)C[C@H]2c3cc4c(cc3CCN21)OCO4	95605560	BTZLGXKVLOJMMK-SFHVURJKSA-N	395.499	4.603	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cccs2)C2=C(O)CCCC2=N1	104004058	AWXOCEQTYVGCLO-HXUWFJFHSA-N	379.485	4.898	0	1	GJAF	
O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cc2ccccc2o1	473124808	XEQQTZYAFZACLX-UHFFFAOYSA-N	376.500	4.507	0	1	GJAF	
O=S(=O)(Cc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1)C1CCCC1	586924147	JFFPEESVQGLSKY-UHFFFAOYSA-N	397.525	4.697	0	1	GJAF	
FC(F)(F)Oc1cccc2nc(-c3ccnc(Cl)c3Br)[nH]c12	586979498	NYGXHDGWUBKJRF-UHFFFAOYSA-N	392.562	4.939	0	1	GJAF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1	587049480	AIDQGZQJOGYUDV-UHFFFAOYSA-N	393.777	4.799	0	1	GJAF	
CCOC(=O)[C@@H]1Cc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)[C@@H](C)C1	587097626	MSHAGPVXJKGOJG-GJZGRUSLSA-N	385.463	4.984	0	1	GJAF	
O=C(O)c1cccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12	587109834	KCGPVFDTMZFBOV-UHFFFAOYSA-N	388.267	4.890	0	1	GJAF	
Cc1c(Br)cc2[nH]c(-c3cccc(OCC(F)F)n3)nc2c1C	587122338	DGUGNBDOZWOMAB-UHFFFAOYSA-N	382.208	4.648	0	1	GJAF	
FC(F)(F)Oc1ccc2c(-c3nc4ncc(Cl)c(Cl)c4[nH]3)n[nH]c2c1	587127433	UTPJJIAGOSCVGF-UHFFFAOYSA-N	388.136	4.707	0	1	GJAF	
Fc1ccc(-c2cn3c(Cc4nc5cc(Cl)cnc5[nH]4)csc3n2)cc1	587165938	IDVPERCKBRUOKE-UHFFFAOYSA-N	383.839	4.717	0	1	GJAF	
Clc1cc2nc(-c3cc(I)ccc3Cl)[nH]c2cn1	587183135	RRYZDAPVWNIDJI-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
COc1cccc(-c2c(CCC3OCCO3)cnc3c2oc2ccccc23)c1	587365013	CAMGQEWHTOHZEH-UHFFFAOYSA-N	375.424	4.962	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccn1-c1cc(Cl)ccc1OC)[C@@H](C2)C3=O	587421166	TYQABPOSKXRYLB-OYHNWAKOSA-N	395.842	4.637	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CC2=O)C[C@@H]2CC[C@H](C1)N2c1ccccc1	587483637	CZFGFGMLTFSVKK-QLCVBSLISA-N	377.484	4.880	0	1	GJAF	
O=C1C[C@H](c2cn3cccc(Br)c3n2)Oc2c1ccc1c2CCCC1	587496563	IHUUXKHZVKXTRX-GOSISDBHSA-N	397.272	4.682	0	1	GJAF	
CCOC(=O)[C@]1(c2ccc(C)c(C)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587520583	FTKIDSUWZZPNAA-XMMPIXPASA-N	378.468	4.606	0	1	GJAF	
C[C@]1(c2sc(=N)[nH]c2-c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587534011	AGEOIAOATTZNEJ-HSZRJFAPSA-N	390.508	4.982	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCOc1c(Cl)cccc12	587552423	RMUTXPYQUUQYCF-GCJKJVERSA-N	394.810	4.685	0	1	GJAF	
Cc1nc(C2CC2)sc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587612193	KWBSMMRUYURBEV-JTSKRJEESA-N	393.464	4.912	0	1	GJAF	
CCCC[C@H](O)[C@]1(CCCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587612818	WOSKVULNOUCKLP-MZKRTTBSSA-N	384.472	4.834	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)cnc2Cl)N1	587701430	BWISYYLXSGVXEJ-WJWGPLDTSA-N	390.083	4.914	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Cl)cc3c2OCC3)N1	587703371	YGNQZTYRPRWYPY-VVVCHXIZSA-N	396.687	4.800	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnccc2C(F)(F)F)N1	587711620	LLWZUTOJYIORHJ-GLEZIHRCSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)c(O)cc2F)N1	587715077	GYBPMHQAYNKRNJ-GYKQLYQFSA-N	388.639	4.710	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(F)cc2N(C)C)N1	587726934	MQPRUXZQQVWATJ-JEOXALJRSA-N	395.291	4.591	0	1	GJAF	
C[C@H]1Cc2cc(F)ccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587727397	CDTHOXFHIPSPBN-ZDCWMAILSA-N	378.260	4.697	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3ncccn3)c2)N1	587771793	DALZQKWLKOBLFC-BUXKBTBVSA-N	398.279	4.669	0	1	GJAF	
COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1C	587804898	DBBBTWLCMRFNEL-GIGQVBGESA-N	378.285	4.837	0	1	GJAF	
CC(C)[C@]1([C@H]2CCCCC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21	587823366	PGISRPIDIYOLSJ-SPKLELGKSA-N	382.317	4.733	0	1	GJAF	
O=c1nc(N2CCOCC2)oc2ccc(-c3cccc4c3oc3ccccc34)cc12	653714149	DBCMYARNHYRGGY-UHFFFAOYSA-N	398.418	4.591	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1ccc(Oc3cccnc3)cc1)N(C)[C@H](C)C2	962564790	HLXSNJORRXRWHL-GYCJOSAFSA-N	390.483	4.857	0	1	GJAF	
Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCCN(C)C)c2c1	1857760351	LVWOSDNXAXUSNF-UHFFFAOYSA-N	392.522	4.609	0	1	GJAF	
Cc1cccc(N(Cc2cccc(C(F)(F)F)c2)C[C@H](O)C(F)(F)F)c1	13490865	XWBSQXHFWGRZEU-INIZCTEOSA-N	377.328	4.944	0	1	GJAF	
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCCN2C(=O)C(F)(F)F	13812916	KAIIHWJRRCUXFV-POXOWULCSA-N	387.486	4.533	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4C(=O)c4ccc[nH]4)[C@@H]3CC[C@H]12	26388491	OWMWQKPUPFZUNE-NHWJLCSOSA-N	382.548	4.677	0	1	GJAF	
CC[C@H](C)c1cc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)cc1OC	28468683	SMDCXMUWSZJCHL-ZDUSSCGKSA-N	380.444	4.743	0	1	GJAF	
CC(C)=CC[C@H](C(N)=O)N(Cc1ccccc1)Cc1cc(-c2ccccc2)on1	29553397	UYHCSPMJGMNOIA-JOCHJYFZSA-N	389.499	4.554	0	1	GJAF	
c1ccc2[nH]c(-c3ccc(-c4cc5cc(C6=NCCN6)ccc5o4)cc3)nc2c1	40937261	FZBLTIWZVWALSP-UHFFFAOYSA-N	378.435	4.993	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4ccccc4c3)C[C@H]1CN2	58638836	QCHVNYAXOGUSSL-IBGZPJMESA-N	386.451	4.538	0	1	GJAF	in-vitro
Fc1cc(Cl)ccc1[C@H](c1cccnc1)N1CCN(c2ccccc2)CC1	72184309	UGROQFKCZGEDOF-QFIPXVFZSA-N	381.882	4.786	0	1	GJAF	
Cc1ccc(CN2OC(C)(C)[C@H]3COc4ccc5c(=O)c(C)coc5c4[C@H]32)cc1	96924231	VLPKBPKKSJUXCI-RXVVDRJESA-N	391.467	4.686	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1cccc(O)c1	100703904	ZSSFWNQDXZCHTG-HNNXBMFYSA-N	397.500	4.850	0	1	GJAF	
O=C1Nc2c(Cl)cccc2/C1=C/NCCNc1ccnc2cc(Cl)ccc12	102805501	NLNOVTFVHIHTGV-PTNGSMBKSA-N	399.281	4.536	0	1	GJAF	
O=C1/C(=C(\NC2CCCCC2)c2cc3ccccc3[nH]2)N=CN1C1CCCCC1	148838729	GNCKNMGEOHVUSJ-GHVJWSGMSA-N	390.531	4.962	0	1	GJAF	
COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)cn34)ccnc2c1	166082585	YWGWOUAKYVOMCO-UHFFFAOYSA-N	382.423	4.532	0	1	GJAF	
CC[C@@H]1C(=O)c2c(Cl)c(Cl)c3c(c2[C@@H]1c1ccccc1)C[C@H](C(=O)O)O3	169340680	CWSYFNKRKXSKHZ-CYZMBNFOSA-N	391.250	4.736	0	1	GJAF	
CC(C)(C)C1=NN(c2ccc(S(=O)(=O)O)cc2)[C@@H](c2ccc(Cl)cc2)C1	203671519	NRRGDEWQYJLZBU-QGZVFWFLSA-N	392.908	4.940	0	1	GJAF	
CCC(C)(C)c1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1	586880135	CSVZREHESUUYBV-UHFFFAOYSA-N	387.487	4.977	0	1	GJAF	
CC(C)(SCC(=O)O)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1	586958372	DUZZYRWJDHRQQA-UHFFFAOYSA-N	386.317	4.653	0	1	GJAF	
Cc1cc(Br)c2[nH]c([C@H]3C=C(c4ccc(Cl)cc4)NO3)nc2c1	587076566	MWIHMMQXHVGCII-OAHLLOKOSA-N	390.668	4.904	0	1	GJAF	
CCC[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341387	WLQZHJZWZKTUAP-JTHBVZDNSA-N	377.415	4.981	0	1	GJAF	
COCC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587349972	QWCMIOSDROGYJN-UPVQGACJSA-N	392.426	4.822	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccccc3[S@@](C)=O)cc1)O2	587407622	AXQWJLBHYUDGQM-RBTNQOKQSA-N	391.492	4.688	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(Br)ccc(Cl)c1F)[C@@H](C2)C3=O	587426404	NBBPDCZKZHZGJY-HUTHGQBESA-N	397.627	4.739	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)ccnc1Cl	587553896	WMIVKOYEJJRZAO-MAUKXSAKSA-N	388.206	4.797	0	1	GJAF	
CCC[C@]1(c2cn(CC)nc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587582099	NXFIETIANIYWQL-NZQKXSOJSA-N	392.455	4.574	0	1	GJAF	
COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587591731	HLPCEQZAMMVECJ-OFNKIYASSA-N	376.408	4.586	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)co2)N1	587688935	ZMRUWHXHGIRACQ-WJWGPLDTSA-N	389.062	4.567	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(F)cc2N(C)C)N1	587726938	MQPRUXZQQVWATJ-WLRWDXFRSA-N	395.291	4.591	0	1	GJAF	
Ic1ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c1	587951812	SENHAAQSRSEUFX-UHFFFAOYSA-N	390.224	4.766	0	1	GJAF	
COc1cc(-c2ccncc2)cc2c1nc(C)c1c(C)nc(-c3ccc(F)nc3)n12	653784969	JAWKANDWMZNIHM-UHFFFAOYSA-N	399.429	4.771	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CCCCC(=O)O)(c2ccccc2)N1	962957353	TUWKZOITZZVLQI-KOSHJBKYSA-N	376.500	4.981	0	1	GJAF	
Cc1c(Cc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1cnn(C)c1	1772586417	XHMGCXQHNDCUAX-UHFFFAOYSA-N	379.847	4.615	0	1	GJAF	
CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3c(ccc(Cl)c3Cl)C2)CC1	1857566128	UADTYZMGZVMEQD-KOMQPUFPSA-N	398.378	4.572	0	1	GJAF	
NC(=S)c1cc(-c2cn(CCC(F)F)c3cc(CO)ccc23)c2cc[nH]c2c1	1857620950	HXUIOXVRMXTJAU-UHFFFAOYSA-N	399.466	4.571	0	1	GJAF	
COc1cc2cc(c1O)-c1cc(ccc1O)C[C@H]1OC(C)(C)O[C@H]1CCCC2	2356697175	LZZQLUDEKSNUMO-VQTJNVASSA-N	384.472	4.562	0	1	GJAF	
CC1(C)OC(=O)C2=C(C[C@@H](CCc3ccccc3)O[C@H]2CCc2ccccc2)O1	199365585	IXHQSCXRGYEZFA-RTWAWAEBSA-N	392.495	4.973	0	3	GJAF	
C[C@H]1[C@@H]2C[C@H]([C@H](OC(=O)Nc3ccc(C(F)(F)F)cc3)C2)[C@H]2CCCCN12	203468532	IZTBGDRTOSBSFD-KISNFGTJSA-N	382.426	4.905	0	3	GJAF	
COc1ccccc1CNC(=O)c1c(-c2ccccc2F)noc1-c1ccoc1	775372	IEGBRONWBTULRS-UHFFFAOYSA-N	392.386	4.679	0	1	GJAF	
O=S(=O)(c1ccccc1)[C@@H]1C[C@H]2O[C@@H]1C(c1ccccc1)=C2c1ccccc1	13675749	KAXFQSVSPWDWLG-LGVFNWMJSA-N	388.488	4.611	0	1	GJAF	
CCCN(CCC)C[C@@]1(N(CCC)CCC)COc2cccc(OC)c2C1	26018746	IVNWUIYPKNHGSZ-HSZRJFAPSA-N	376.585	4.613	0	1	GJAF	
CCOc1ccc(Br)cc1-c1cc(Nc2ccccc2)nc(N)n1	26394187	SBSIILCOTQKDLV-UHFFFAOYSA-N	385.265	4.631	0	1	GJAF	
CCCn1c(C)c(C(=O)c2cc(NC(=O)CN)cc3ccccc23)c2ccccc21	28114288	IQQALPUCGZQWLR-UHFFFAOYSA-N	399.494	4.641	0	1	GJAF	
COC(=O)c1c(Nc2ccc(F)cc2)sc(C(=O)c2ccc(OC)cc2)c1C	28713176	YPXCVQRJVXPTQX-UHFFFAOYSA-N	399.443	4.965	0	1	GJAF	
Cc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cccnc2)cc1	34635764	SFEJXBLYYGGGJF-SANMLTNESA-N	395.506	4.978	0	1	GJAF	
COc1cc2c(c(OC)c1OC)[C@@H](Cc1ccc3ccccc3c1)N(C)CC2	40568316	ULJKQLKEXGBWMG-HXUWFJFHSA-N	377.484	4.637	0	1	GJAF	
COc1cc(/C(=C\OC(C)=O)c2ccc3ccccc3c2)cc(OC)c1OC	40973305	SGAXKMWSLYUMTK-ZHZULCJRSA-N	378.424	4.818	0	1	GJAF	
CC(=O)Nc1cccc(-c2ccc(NC(=O)CCCCN3CCCCC3)cc2)c1	45253925	GPSMKVSMJZWMLK-UHFFFAOYSA-N	393.531	4.907	0	1	GJAF	
COc1cc(Oc2ccc(Cl)cc2Cl)ccc1C[C@@H]1SC(=O)NC1=O	45356017	LKSQVJZAABFMRR-HNNXBMFYSA-N	398.267	4.688	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)N1C=C(c3cc4ccccc4s3)C[C@H]1C=N2	49803459	BVKTUFZLHMUYQK-HNNXBMFYSA-N	390.464	4.890	0	1	GJAF	
CCC[C@@H](C(=O)O)n1nc(Cc2cccc3ccccc23)c2ccccc2c1=O	68198729	KOFDKPAWXNMYGX-QFIPXVFZSA-N	386.451	4.566	0	1	GJAF	
CC[C@@H](C)Cn1c(CC(C)C)nc2c(NCCc3ccc(F)cc3)ncnc21	82187424	RXXQQUZYGRATQZ-MRXNPFEDSA-N	383.515	4.865	0	1	GJAF	
FC(F)(F)Oc1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1	89455692	OJTYXEOQCYVUTQ-UHFFFAOYSA-N	397.360	4.972	0	1	GJAF	
O=C(Cn1cnc2ccccc21)Nc1ccc(-n2nc(C3CC3)cc2C2CC2)cc1	117438325	MAJKGCYRUWETGW-UHFFFAOYSA-N	397.482	4.616	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)[C@]2(C)CCCN2c2ccc(C(F)(F)F)cc2)no1	147442712	VNBACJVORYHCRA-IBGZPJMESA-N	395.425	4.989	0	1	GJAF	
C[C@@H]1CC2=CCC[C@H]2[C@@]2(O1)C(=O)N(CC1CC1)c1cccc(Br)c12	169334237	DQALSQORJDZWEX-URFZZILJSA-N	388.305	4.546	0	1	GJAF	
C[C@]12CC[C@@H]3[C@@H](CN=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	169713782	HYQXMFPZHBOKAQ-VUDBXFIESA-N	392.543	4.898	0	1	GJAF	
CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCCCC1	169720796	SXWDHNRVHZUHBO-MSOLQXFVSA-N	391.302	4.514	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2NC(=O)Nc2ccc(F)cc2)cc1	217491964	FBHSBMYOPJPRFJ-UHFFFAOYSA-N	399.447	4.579	0	1	GJAF	
C[C@@H](Nc1ccc2cccc(-c3cc4c([nH]3)CCNC4=O)c2n1)c1ccccc1	222401162	ZZQKMYABUGJCHQ-OAHLLOKOSA-N	382.467	4.689	0	1	GJAF	
COc1cc(/C=C/c2nc3cc(C(F)(F)F)cnc3[nH]2)ccc1Br	586976403	JKQCQJRLNUNTJH-HWKANZROSA-N	398.182	4.918	0	1	GJAF	
CCc1cc(OCc2nc3ccc(Br)c(O)c3[nH]2)ccc1Cl	587053005	YEAICMSYMFXXBT-UHFFFAOYSA-N	381.657	4.826	0	1	GJAF	
CCOC(=O)[C@@H]1C[C@@H](C)Cc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O	587096592	FFIOVFCCWYEXNR-ORAYPTAESA-N	385.463	4.984	0	1	GJAF	
Nc1c(F)c(F)cc(-c2nc3cc(Br)cc(Cl)c3[nH]2)c1F	587136208	DSAZGJBJRDTTKP-UHFFFAOYSA-N	376.563	4.645	0	1	GJAF	
Cc1c(Br)cc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c2c1C	587164035	XRYRMVHRPKNIHO-UHFFFAOYSA-N	390.256	4.653	0	1	GJAF	
O=C(N[C@@H](c1ccccc1)c1nc2cc(Cl)c(F)cc2[nH]1)c1ccccc1	587217195	BJMVQMDBSGELRL-IBGZPJMESA-N	379.822	4.875	0	1	GJAF	
Cc1nc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1	587379533	YRBKTGPIZZDICG-GHTZIAJQSA-N	383.444	4.879	0	1	GJAF	
CCCCN=c1[nH]c(C)c([C@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)s1	587493928	JHZYKKIHHIXMDZ-NRFANRHFSA-N	388.533	4.624	0	1	GJAF	
CC(=O)OC[C@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587503618	VNHPGBHCWSVOKM-QFIPXVFZSA-N	384.859	4.643	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@H]1CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587511193	JFZFSLMWDKQXDY-MWTRTKDXSA-N	385.504	4.594	0	1	GJAF	
CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(F)c1	587567620	IABDIFCVFKJTDV-SIKLNZKXSA-N	380.371	4.633	0	1	GJAF	
CC1(c2ccc(F)cc2)CC2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587573032	UTIAJHCKKKYNPN-XOYNAWAESA-N	390.410	4.983	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc2ccsc2c1	587619765	VAKNJNWURMRLSQ-WIYYLYMNSA-N	375.405	4.705	0	1	GJAF	
O=C(O)c1ccc(Cl)c(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c1	587657508	WRGAOFUKKGCTEG-UHFFFAOYSA-N	394.789	4.543	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1nc2c(F)cccc2s1	587658152	ILAOEYWJDDOSFL-UHFFFAOYSA-N	391.402	4.941	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(F)c(F)c(F)c2)N1	587720583	SMSDNQIWDNXBTD-WNWIJWBNSA-N	388.202	4.803	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2ccccc2)(C(F)F)N1	587723054	VBDYDTLXAUVLFD-VOJFVSQTSA-N	384.239	4.826	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc3ncoc23)N1	587777711	JDKCKYPDFLHQQX-MGNBDDOMSA-N	375.241	4.527	0	1	GJAF	
CC(C)Oc1ccccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587789623	CYXXRBAAXMSIFT-HXPMCKFVSA-N	378.285	4.999	0	1	GJAF	
CCc1cc2cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cnc2[nH]1	587801989	JNHAMINZWRIPNT-XTZNXHDOSA-N	388.284	4.651	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cccc(Br)n1	587861917	YCHYEQAUNHGQEI-UHFFFAOYSA-N	398.182	4.724	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4ccc(OC)nc4[nH]3)c2C)c(OC)c1	587930915	WWWGJPGCQWXABN-UHFFFAOYSA-N	375.428	4.626	0	1	GJAF	
COc1ccc([C@H](c2ccccc2)c2nc3ccc(Br)nc3[nH]2)cc1	587933632	UANHSQNRSWGHDF-SFHVURJKSA-N	394.272	4.909	0	1	GJAF	
O=C(Nc1ccc(F)cc1)Nc1cccc(-c2ccnc(N3CCCC3)n2)c1	1772635677	NQPVMHIESOKJMP-UHFFFAOYSA-N	377.423	4.527	0	1	GJAF	
Cc1cccc(Cl)c1NC(=O)c1sc(NC(=O)c2ccco2)nc1C	13587432	NDBMGDUQTNRAQN-UHFFFAOYSA-N	375.837	4.511	0	1	GJAF	
CCCCCC(=O)OC[C@]1(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1	13683992	OZIFHSVKNRRXGM-HDWLGTTHSA-N	396.568	4.813	0	1	GJAF	
CC[C@]12CC[C@@H]3[C@H](CC4(CC4)C4=CC(=O)CC[C@@H]43)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	26497199	LGYYZZCPRJHGTP-AJPGRJBASA-N	380.528	4.840	0	1	GJAF	
CCN(CC)CCCNc1nccc(OCc2ccc(Cl)cc2Cl)n1	28523123	FBLJILOIWISVAV-UHFFFAOYSA-N	383.323	4.506	0	1	GJAF	
CN(C)c1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1	28960503	ZHMUHIGWFWGPDC-UHFFFAOYSA-N	382.467	4.810	0	1	GJAF	
CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1cnc2ccc(OCCC(C)C)cc2c1	30690976	ZWAYLXZMQKBVSS-MCJPXMOYSA-N	382.548	4.814	0	1	GJAF	in-man
CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CC[C@H]5NC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	49000013	LILBQFQQVONQAR-BCJWUURHSA-N	387.564	4.610	0	1	GJAF	
CCOc1ccc(NC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1	58582525	CXNSZXUSERRXPG-UHFFFAOYSA-N	384.867	4.521	0	1	GJAF	
COc1cccc(NC(=O)c2cnc(N3CCC(C)CC3)c(C(F)(F)F)c2)c1	66074143	BPGSKMFBMXLBMW-UHFFFAOYSA-N	393.409	4.598	0	1	GJAF	
CCC/C=C1/OC(=O)C2=C1CC[C@H]1[C@@H](CCC)[C@@]3(OC(=O)C4=C3CCC=C4)[C@@H]21	85648404	TYSOMZQRYGBSKN-ZXTRZZLFSA-N	380.484	4.922	0	1	GJAF	biogenic,in-vitro
Nc1ccc(/C=C2\SC(=O)N(Cc3ccc(C(F)(F)F)cc3)C2=O)cc1	96905861	LRHXRGOFMNLSJN-DHDCSXOGSA-N	378.375	4.524	0	1	GJAF	
CNc1ccc(S(=O)(=O)N(CCC2CC2)c2cc3ccccc3s2)cc1	115234210	VPBMHZOJPUGDOE-UHFFFAOYSA-N	386.542	4.938	0	1	GJAF	
Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1	142581649	NIRFPCVPSDGCKE-UHFFFAOYSA-N	385.395	4.939	0	1	GJAF	
C[C@H](Nc1nnc(-c2ccc3[nH]cc(-c4cnccn4)c3c2)o1)c1ccccc1	145423513	NPIDXFQGHNFEQU-AWEZNQCLSA-N	382.427	4.848	0	1	GJAF	
O=C(c1ccc(Cl)cc1)[C@H]1c2c(c(O)n(-c3ccccc3)c2O)[C@@H]2CCCN21	169688644	JYLRYJNYVUVJKT-QFBILLFUSA-N	394.858	4.616	0	1	GJAF	
CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1	586929967	DXGXEOAEWKWTFA-UHFFFAOYSA-N	398.315	4.567	0	1	GJAF	
COc1cc2nc(/C=C\c3ccc(Br)c(OC)c3)[nH]c2cc1F	586978136	XXOUKDAKKRCICB-XQRVVYSFSA-N	377.213	4.652	0	1	GJAF	
CCO[C@H](C)c1nc(C)c(-c2nc3cc(F)cc(Br)c3[nH]2)s1	587015000	VQBKPGLHBRGVLO-MRVPVSSYSA-N	384.274	4.994	0	1	GJAF	
CCCn1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1	587343674	UOXQGHXJAVMFNR-JTHBVZDNSA-N	394.446	4.721	0	1	GJAF	
C=C1NC(=O)NC=C1c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1	587362449	HQKCYKUHXXNTBZ-UHFFFAOYSA-N	383.407	4.824	0	1	GJAF	
COc1cc(-c2ccc(C=O)cc2)ccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587397687	ALWFOWPENZQADU-HSZRJFAPSA-N	387.435	4.772	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(Cl)cc1)(C1CCNCC1)CC2=O	587461352	KBEOSEYQPYYZEC-QHCPKHFHSA-N	399.918	4.858	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cnc(-c3ccccc3F)nc1)CC2=O	587465448	CWXLFIAOIKJOBI-FQEVSTJZSA-N	378.403	4.647	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCc3[nH]c4ccc(OC)cc4c3C1)CC2=O	587478571	AZCKMXDRZSTQKI-DEOSSOPVSA-N	391.467	4.728	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1sc(N3CCCC3)nc1Cl)CC2=O	587493433	HHOSFDNRZHSLJD-OAHLLOKOSA-N	392.908	4.761	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)ccnc1Cl	587553897	WMIVKOYEJJRZAO-QAPCUYQASA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cccnc2)o1	587587897	QLWUSJCLGGENJS-NZQKXSOJSA-N	385.375	4.750	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3cc(F)ccc3n2C)N1	587728641	FTRNJZROSYSHMN-OVWNDWIMSA-N	391.259	4.843	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@@H]2[C@H]2CCCN2C)N1	587763526	ZTRKRVBGCVIMNY-PRLQIQRYSA-N	395.360	4.602	0	1	GJAF	
Cc1[nH]c2ccc(O)cc2c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587801994	JQAZHCLQEBUFTN-ZRNGKTOUSA-N	389.268	4.707	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](C)Oc1ccc(CC)cc1	587870193	BKYSUVJGELMXIO-HNNXBMFYSA-N	382.435	4.758	0	1	GJAF	
COc1ccc(C)cc1-n1cnc2cc(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)ccc21	618007434	XEGIEBYKAOVMLL-YQVWRLOYSA-N	391.515	4.897	0	1	GJAF	
CN(C(=O)Cc1cccc2occc12)[C@@H](CN1CCCCC1)c1ccccc1	621431671	VIUIEFUMRWCIGW-QFIPXVFZSA-N	376.500	4.661	0	1	GJAF	
c1ccc(N2CCN3[C@@H](Cc4ccccc4[C@H]3c3nc4cccnc4s3)C2)cc1	962638008	POUZHMVJSTUYKV-UGKGYDQZSA-N	398.535	4.528	0	1	GJAF	
COc1ccc2c(c1)[C@](COC=C(F)F)(c1ccc(F)cc1)N[C@@H]1CC[C@@H]21	962999916	ZYOBTCZRZHLUOO-DSKINZAPSA-N	375.390	4.682	0	1	GJAF	
COc1cc(C(=O)c2cc(F)cc(-c3ccc(C)c(O)c3)c2)cc(OC)c1OC	1857578008	SLQANQVZULLDKF-UHFFFAOYSA-N	396.414	4.764	0	1	GJAF	
COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(Cl)cc4)ccc32)cc1	1857766452	KKNIRCSVMWWEOY-UHFFFAOYSA-N	377.827	4.745	0	1	GJAF	
CC(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@H]2[C@@H]1OC(=O)C=Cc1ccc(O)cc1	2356531544	CNRYFYMUJFKVPA-FGQYTZQDSA-N	386.532	4.941	0	1	GJAF	
Cc1oc(-c2ccccc2)nc1CCOc1cccc2c1ccn2CCC(=O)O	1492179	OMSPUVWUIHNYCS-UHFFFAOYSA-N	390.439	4.701	0	1	GJAF	biogenic
COc1c(C(C)C)cc2c(c1O)[C@]1(C)CCCC(C)(C)[C@@H]1[C@H](OC(C)=O)[C@@H]2O	13302468	UHPGCRALOJCSQJ-CPDIYIAASA-N	390.520	4.587	0	1	GJAF	biogenic
O=c1c(-c2ccc(O)cc2)c(SCc2ccncc2)oc2cc(O)ccc12	13581388	BPDKECPLBRDXTH-UHFFFAOYSA-N	377.421	4.559	0	1	GJAF	
CC(C)c1noc(-c2ncn3c2CN=C(c2ccccc2)c2c(F)cccc2-3)n1	26384436	VAQHOSXZHGADSH-UHFFFAOYSA-N	387.418	4.536	0	1	GJAF	
O=C(O)[C@@H]1CCCN(CCCCOc2ccccc2/C=C/c2ccccc2)C1	27729718	HMYSKKWGBSPEGC-JXVRESAISA-N	379.500	4.813	0	1	GJAF	
CCCCN(CC)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C	28128118	NARLGGLMWQFOMY-UHFFFAOYSA-N	382.552	4.785	0	1	GJAF	
OC1(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)CC1	28466444	PDPQCPGHJKXMNA-UHFFFAOYSA-N	391.490	4.587	0	1	GJAF	
C[C@@H](O)[C@@H](C)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1	28526648	ANNVGMWEQAWULD-IAGOWNOFSA-N	393.506	4.832	0	1	GJAF	
O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1	34803644	DZMRAEAGLIEJDZ-UHFFFAOYSA-N	378.428	4.811	0	1	GJAF	in-vitro
Cc1c([C@@H](O)C2CCN(C(=O)Nc3cccnc3)CC2)sc2ccccc12	43122578	VWZIKANMNMUDBM-IBGZPJMESA-N	381.501	4.582	0	1	GJAF	
Cc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1	45285034	JIFYSWSFVZJMJQ-UHFFFAOYSA-N	398.457	4.702	0	1	GJAF	
COc1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(c3)NC(=O)CO4)[nH]2)cc1	72119947	RIKKCENRRJIXJK-UHFFFAOYSA-N	397.434	4.750	0	1	GJAF	
C[C@@H](c1ccccc1)c1c2c(nn1C)CCc1cnc(Nc3ccccc3)nc1-2	143033048	TYFCLWRPPHQUAY-INIZCTEOSA-N	381.483	4.871	0	1	GJAF	
OCCCCCOc1cc(Cl)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	144830524	CNQZCJOIUJPHOE-GOSISDBHSA-N	386.797	4.660	0	1	GJAF	
O=C(Nc1nc2ccc(F)cc2s1)N1CC=C(c2ncccc2Cl)CC1	169710877	MBWRUXBKJAJRIB-UHFFFAOYSA-N	388.855	4.805	0	1	GJAF	
Nc1nc(Nc2ccccc2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1	206437590	WJZHKBUPGSJQGL-UHFFFAOYSA-N	395.879	4.718	0	1	GJAF	
NC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2	299835673	MJIPVTMTBJUIBW-UHFFFAOYSA-N	391.600	4.641	0	1	GJAF	
C=Cc1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1	586882237	WZQOZSSQUZDQPJ-UHFFFAOYSA-N	381.604	4.526	0	1	GJAF	
CC(=O)N[C@H](CSCc1ccccc1)c1nc2ccc3nc(C)ccc3c2[nH]1	586974964	ZFWGYRANXQYEDY-HXUWFJFHSA-N	390.512	4.530	0	1	GJAF	
FC(F)(F)Oc1cccc2[nH]c(-c3cccn4c(Br)cnc34)nc12	587006595	ISFVIEMXBBCUKY-UHFFFAOYSA-N	397.154	4.539	0	1	GJAF	
CCc1ccc(-c2nc(-c3nc4ccc(S(=O)(=O)CC)cc4[nH]3)cs2)cc1	587015442	DANWIEOSYFBERJ-UHFFFAOYSA-N	397.525	4.709	0	1	GJAF	
COc1ccc2nc(-c3nc4c(F)c(Br)ccc4[nH]3)sc2c1	587034124	DJDHNCBWDNBLEG-UHFFFAOYSA-N	378.226	4.750	0	1	GJAF	
O=C(c1nc2cc(F)c(-n3cccn3)cc2[nH]1)c1c(Cl)ccc(F)c1Cl	587133578	ULFRNFYWUXEKDX-UHFFFAOYSA-N	393.180	4.565	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2cccc(Br)c2[nH]1	587233441	PDOGBIWHFJBTGO-DGCLKSJQSA-N	394.313	4.876	0	1	GJAF	
CC(=O)NC1(c2nc3cc(Cl)cc(Br)c3[nH]2)CCC(C)CC1	587234375	KWDWFDOYUBRKCR-UHFFFAOYSA-N	384.705	4.520	0	1	GJAF	
Cc1c(Br)ccc2nc(-c3ccc(NC(=O)C(C)(C)C)nc3)[nH]c12	587247164	IPUNHNXZOVLTQX-UHFFFAOYSA-N	387.281	4.680	0	1	GJAF	
CC1(C)[C@@]2(N)CC[C@@]1(C)[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587329808	APUSGVQGCILLMR-GDKQOWJMSA-N	395.474	4.557	0	1	GJAF	
C[C@@]1(c2c[nH]c3ccncc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587345293	IQSKEBUBTCTXPT-GGAORHGYSA-N	388.398	4.682	0	1	GJAF	
CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587349441	FWNNCGHLQWWYSU-LZFFWASXSA-N	394.442	4.654	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(CCc1ccc4cc(OC)ccc4c1)[C@@H](C2)C3=O	587443116	OONIYSODUYWFMP-SQJMNOBHSA-N	388.463	4.996	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1c(C)cccc1C)CC2=O	587468273	DCBUZHOUESOBJD-HSZRJFAPSA-N	381.472	4.714	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCN([C@H](C)c3ccccc3)CC1)CC2=O	587474042	CHYQTLJQTGRWQL-QGZVFWFLSA-N	379.500	4.906	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(SC(=O)N(C)C)cc1)CC2=O	587493522	RRKQCWKOYIQHPL-IBGZPJMESA-N	385.485	4.825	0	1	GJAF	
Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1C[C@@H]1CCCO1	587512248	MNLAROXWIVDNQZ-FDDCHVKYSA-N	379.500	4.869	0	1	GJAF	
C[C@H]1CN(Cc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587516238	AWZNPQSIEIBIOE-BVZFJXPGSA-N	375.512	4.811	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccoc2Br)N1	587683218	OFAXTBFNILOZFU-UHLUBPPHSA-N	389.062	4.567	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F	587725655	QYNCOPUUNRFRRX-YPMLDQLKSA-N	382.248	4.750	0	1	GJAF	
CCn1nc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21	587762924	HEIGEBBVOCSTBL-JEOXALJRSA-N	388.284	4.581	0	1	GJAF	
Oc1ccc(OCc2ccccc2)cc1-c1nc2cc(Br)ncc2[nH]1	587782129	GPTQUIZCLDLFOR-UHFFFAOYSA-N	396.244	4.672	0	1	GJAF	
Cc1[nH]c2c(C)cccc2c(=O)c1CC[C@]1(C)NCCc2ccc(F)c(C)c21	962095797	XJPJXZGPTZBXBK-DEOSSOPVSA-N	378.491	4.586	0	1	GJAF	
C[C@H]1CN(c2ccc([C@@H]3c4ccsc4CCN3Cc3ccco3)o2)C[C@@H](C)O1	962707952	PSHFWXMTDPKGOE-DMPWYTOCSA-N	398.528	4.695	0	1	GJAF	
Clc1ccc2c(c1)CCN[C@@H]2c1ccccc1OCCCN1CCCCC1	963390904	OILUYLMPUGUUMS-QHCPKHFHSA-N	384.951	4.830	0	1	GJAF	
CCCCc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)no2)cc1	1857652267	FFAGUEXISBZISM-UHFFFAOYSA-N	386.398	4.640	0	1	GJAF	
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCCO)ccc12	3818224	RSAYOFQTMTVUIZ-UHFFFAOYSA-N	393.531	4.574	0	1	GJAF	
CC(C)CC(C/C=C1/C[C@](/C=C/C(=O)OC(C)(C)C)(CO)OC1=O)CC(C)C	13684019	AKVCUOZKJVRCQK-CXGSGSCHSA-N	394.552	4.587	0	1	GJAF	
C[C@H]1C[C@H](OC(=O)[C@@H](OC(=O)c2cccnc2)c2ccccc2)CC(C)(C)C1	13884309	JVISQUVIQOJOOQ-VDGAXYAQSA-N	381.472	4.738	0	1	GJAF	in-man
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@@]1(C)CC=C(C(C)C)C[C@H]1C2	15210161	OUFQMKKQJNJLEE-WNSKOXEYSA-N	386.488	4.825	0	1	GJAF	biogenic
O=C(NOCc1ccccc1)c1cccc(OCc2ccc3ccccc3n2)c1	26488669	QCFBZOJCWIZKLD-UHFFFAOYSA-N	384.435	4.675	0	1	GJAF	
O=C(O)c1ccc2nc(-c3ccc([S@@](=O)c4ccc(Cl)cc4)cc3)[nH]c2c1	38466428	QVTSHHGQQUXMMU-MHZLTWQESA-N	396.855	4.748	0	1	GJAF	
CC1(C)[C@H]2C[C@@H](COC(=O)NC(=O)c3ccccc3)[C@]3(C)[C@H]([C@H]21)C3(Cl)Cl	59790591	TWOCHODVPURRNB-OSBUWBMXSA-N	396.314	4.655	0	1	GJAF	
Nc1nc(-c2ccc(-n3ccnc3)cc2)cc(-c2cc(Cl)ccc2Cl)n1	98083440	FJQARHQHFGOSFK-UHFFFAOYSA-N	382.254	4.885	0	1	GJAF	
CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12CCSc1ccccc12	141731043	RPCZOKAVJLVTKA-GOSISDBHSA-N	376.453	4.571	0	1	GJAF	
CCC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@]1(C)C(=O)CCc1ccoc1	169310294	WRGBXVVSPJQVPJ-JAXLGGSGSA-N	376.493	4.525	0	1	GJAF	
CCN1C/C(=C\c2ccccc2C)C2=NC(=S)N[C@@H](c3ccccc3C)[C@@H]2C1	169730325	GFDPAOBAVMFKNA-KPXRHHQSSA-N	389.568	4.709	0	1	GJAF	
C[Si](C)(C)c1ccc(CC2(Cc3ccc([Si](C)(C)C)cc3)CCNC2)cc1	195504111	CSPSAGUSIRHNBD-UHFFFAOYSA-N	395.739	4.542	0	1	GJAF	
Cc1ccc2c3c(cc(COC(=O)c4ccccc4N)nc13)-c1ccccc1C2=O	586997651	UXODHPFLXKLTPH-UHFFFAOYSA-N	394.430	4.694	0	1	GJAF	
COc1cc2nc(-c3cccc(-n4nc(C)c(Cl)c4C)c3)[nH]c2cc1OC	587064904	ISSONLGJHKXSTE-UHFFFAOYSA-N	382.851	4.703	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](CNC=O)CCC3)c1	587363141	QIIWOKTVPRQRLX-MRXNPFEDSA-N	386.451	4.823	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](CCc1cc(F)c(OC)c(F)c1)CC2=O	587468437	XHSWTMQUVHEZJB-ZDUSSCGKSA-N	376.399	4.598	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@H](CC)C(=O)OCC)CC2=O	587480548	LBLNMODSQNKSQJ-NTKDMRAZSA-N	396.483	4.795	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](C1CCN(Cc3cccs3)CC1)CC2=O	587493762	HTCVVJPDZRZTKN-OAQYLSRUSA-N	385.529	4.652	0	1	GJAF	
Nc1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)cc1	587581034	USNORKOJGMBNSH-ZJSXRUAMSA-N	399.402	4.937	0	1	GJAF	
C[C@H](OC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1	587599001	CZXRNMNUJLLKBS-RVHYNSKXSA-N	376.408	4.500	0	1	GJAF	
CCOC(=O)c1c([C@H]2CCCN2C(=O)OC(C)(C)C)[nH]c2cccc(F)c12	587636952	QQHUCUHYYZQSAV-CQSZACIVSA-N	376.428	4.556	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)ccnc2Cl)N1	587703841	HNLWYLPOMNDRLP-NXSYQRQQSA-N	390.083	4.914	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(F)c(F)cc2F)N1	587720129	RFFHOTQLAQQQLO-CQLKUDPESA-N	388.202	4.803	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3cc(F)ccc3n2C)N1	587730472	ITSALXHDSRDBQE-GIGQVBGESA-N	391.259	4.843	0	1	GJAF	
Cc1c[nH]c2c1[C@@]1(CC(C)(C)C2)N[C@H](C)Cc2cc(Br)c(F)cc21	587802149	KFDFJIYLHXHWFG-ODXCJYRJSA-N	391.328	4.975	0	1	GJAF	
Cc1cc(C(=O)O)cc(C)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587828066	RFWZFOXIJYXQBD-BBATYDOGSA-N	392.268	4.527	0	1	GJAF	
COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1SC	587849035	YULWUBNVIXTSAU-YPMLDQLKSA-N	396.325	4.942	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]nc2-c2ccsc2)N1	587853106	KTRYPQRWUGTEOP-XYZCENFISA-N	392.297	4.663	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cc1nc(C)cs1	587862010	YSPUVJBIMOFZCM-UHFFFAOYSA-N	396.299	4.903	0	1	GJAF	
CCCCNS(=O)(=O)c1ccc2nc(/C=C(\CC)c3ccc(C)cc3)[nH]c2c1	587968013	RKLIEHJYXYURMZ-SAPNQHFASA-N	397.544	4.900	0	1	GJAF	
Cc1ccc(F)c(N=c2[nH]c3ccccc3[nH]c2=Nc2cc(C)ccc2F)c1	1857556874	OKZQVXNFZXZDGH-UHFFFAOYSA-N	376.410	4.856	0	1	GJAF	
COc1cccc(Nc2nc([C@@H](N)Cc3ccc(C(F)(F)F)cc3)cs2)n1	61906897	JDJPWUZUVCZWTL-ZDUSSCGKSA-N	394.422	4.552	0	3	GJAF	
CCOc1cccc2cc(-c3cn4c(n3)sc3cc(F)ccc34)c(=O)oc12	3052426	ZUIIHNFOERBHLX-UHFFFAOYSA-N	380.400	4.860	0	1	GJAF	
C[C@H]1CCC[C@H](NC(=O)COC(=O)c2sc3ccccc3c2Cl)[C@@H]1C	6587784	BAUGPNHZCJAPMM-SCRDCRAPSA-N	379.909	4.652	0	1	GJAF	
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)NCCCN	29553103	JLDQXJUVEMHJIH-RUADBJTESA-N	376.585	4.568	0	1	GJAF	
Cc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cccnc3)c2)cc1C	40861439	CNLJKLODZVXKSB-UHFFFAOYSA-N	379.847	4.856	0	1	GJAF	
COc1ccc(Cn2c3c(c4ccccc4c2=O)CCOc2ccccc2-3)cc1	40877105	DAJMVZJWWWZIOM-UHFFFAOYSA-N	383.447	4.660	0	1	GJAF	
Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1C(F)(F)F	40892318	RSGWIQGBPJPOEK-UHFFFAOYSA-N	392.406	4.730	0	1	GJAF	
Cc1cccc([C@H](O)c2nnc(Nc3cc(C(F)(F)F)ccc3F)s2)c1	82078366	BKIXERVZKFQOFL-AWEZNQCLSA-N	383.370	4.830	0	1	GJAF	
CCCCNc1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2ccccc2F)n1	82150754	DEZHUBLOJXKFAH-BEFAXECRSA-N	384.499	4.803	0	1	GJAF	
COc1ccccc1CCNc1ncc(-c2nc(C)c(C)o2)c(-c2ccco2)n1	82166314	IARMDHMSCYAYCM-UHFFFAOYSA-N	390.443	4.672	0	1	GJAF	
O=C(O)c1cc(-c2ccc(C[C@H](C(=O)c3ccccc3)c3ccccc3)cc2)n[nH]1	84586626	GRVJTPPKWHGKGP-NRFANRHFSA-N	396.446	4.984	0	1	GJAF	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2)N1Cc1ccccc1	96579916	CXXMITPJMNSSPY-UKILVPOCSA-N	396.490	4.857	0	1	GJAF	
Fc1cccc(CN2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3cccc(F)c3)cc2)c1	100093302	HOVAOBFMOCNPOG-BKFWDETESA-N	376.450	4.572	0	1	GJAF	
OC1=C2C(=Nc3nc(-c4ccccc4Cl)nn3[C@H]2c2cccc(O)c2)CCC1	104036614	VXFADPGWVQHHSF-IBGZPJMESA-N	392.846	4.976	0	1	GJAF	
CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)cc1OC(C)C	116233587	ZWBXDTPGJLLDCM-UHFFFAOYSA-N	391.851	4.785	0	1	GJAF	
Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)c4cccc(F)c4)cc23)c1	116964641	BHLQONJAURRQDL-UHFFFAOYSA-N	389.430	4.583	0	1	GJAF	
CCc1nc(Nc2ccc([C@H](C)C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1	143695261	OFISQNBGNCPVKB-LBPRGKRZSA-N	382.851	4.686	0	1	GJAF	
O=C(c1ccccc1I)[C@@H](c1ccccc1)c1ccccn1	169333176	BECLDHQQMNYCJB-SFHVURJKSA-N	399.231	4.701	0	1	GJAF	
CCCC[C@H](O)C1=CC[C@]23CCN(CC4CC4)[C@@H](Cc4ccc(OC)cc42)[C@H]3C1	195369997	SUMQXEVYTGKYAA-RSYZFUPGSA-N	395.587	4.861	0	1	GJAF	
CCC(=O)N[C@@H]1CCCc2c1cncc2N1C(=O)c2ccc(Cl)cc2[C@@H]1CC	224484290	CQMOVLILPICCQB-MOPGFXCFSA-N	397.906	4.750	0	1	GJAF	
CC(C)Oc1cc2nc(CCc3cccc(O)c3)[nH]c2cc1Br	586896922	MDSSMLLRDUNVGK-UHFFFAOYSA-N	375.266	4.603	0	1	GJAF	
COc1cccc(OC)c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586990193	AWABCBDUYHXSOW-UHFFFAOYSA-N	383.403	4.836	0	1	GJAF	
Fc1cc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2cc1F	587000196	GXPXJEPBZLDIRA-UPHRSURJSA-N	393.187	4.545	0	1	GJAF	
Nc1c(-c2nc3cc4c(cc3[nH]2)OCO4)sc2cc(Br)ccc12	587031052	LJINRRJWDKIJAP-UHFFFAOYSA-N	388.246	4.518	0	1	GJAF	
COc1ccc(C(=O)c2ccccc2-c2nc3ccnc(Cl)c3[nH]2)cc1F	587144870	QHQCGBXNFUGSLD-UHFFFAOYSA-N	381.794	4.657	0	1	GJAF	
CC(C)(C)OC(=O)N(Cc1nc2cc3ccccc3cc2[nH]1)C[C@@H]1CCCO1	587197034	GYTBQBNPHAHUIR-KRWDZBQOSA-N	381.476	4.632	0	1	GJAF	
C[C@]1(C(F)(F)C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587327532	GVRXANSCIRUNRH-ZBFHGGJFSA-N	390.279	4.847	0	1	GJAF	
O=C1c2ccc(O)cc2OC2(CCC3(CCOCC3)CC2)[C@@H]1c1ccc(F)cc1	587357372	NIIWCXLPAVUKQH-OAQYLSRUSA-N	396.458	5.000	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C\N(C)C)(c1cc(Cl)cc(Cl)c1)O2	587377413	HYCKUNTUMYTSER-FBQMEGEOSA-N	391.298	4.820	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccccc1OC(=O)c1ccccc1)O2	587402742	HIBYYRBMDZYULH-DEOSSOPVSA-N	387.435	4.677	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CCCCc4cc(Br)ccc41)[C@@H](C2)C3=O	587419122	SJEKKWLZQYGQRT-UWJYYQICSA-N	399.284	4.827	0	1	GJAF	
CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC(C)C	587444007	XXOWLEBIZIGCIV-UZUQRXQVSA-N	382.456	4.617	0	1	GJAF	
Cc1cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)ncc1Br	587496001	HIQXOUPVRHVZEY-HXUWFJFHSA-N	386.289	4.912	0	1	GJAF	
Cn1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc2cc(F)ccc21	587567221	CEYPWTFJPBTMEJ-NFBKMPQASA-N	389.382	4.726	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccnc(-c2ccccc2)n1	587586248	JNGSFGDVOKAGJJ-NFBKMPQASA-N	396.402	4.552	0	1	GJAF	
C[C@H](COCc1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587594351	GVRSASKNMQYTSP-FBJLLXQBSA-N	390.435	4.575	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CCCOCc1ccccc1	587595232	KILAJMHLDSPROJ-RBBKRZOGSA-N	390.435	4.719	0	1	GJAF	
Cc1ccc(C)c2c1OCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587613483	YEIFSHHIVKZOGD-RDPSFJRHSA-N	388.419	4.649	0	1	GJAF	
C[C@]1(c2cc3cccc(O)c3o2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587616169	IYWXBSRPHXEEQD-AUSIDOKSSA-N	388.375	4.721	0	1	GJAF	
CC1CCN(CCc2c(-c3ccc(F)cc3)[nH]c3c(C(=O)O)cccc23)CC1	587637725	OPLVMLXHGLMZDX-UHFFFAOYSA-N	380.463	4.947	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCOc3ccc(Cl)cc32)N1	587695194	INQHKSQJEXFEKM-MGNBDDOMSA-N	396.687	4.802	0	1	GJAF	
CC(=O)c1[nH]c(C)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587791971	NLEWHAAPZZQWOP-AYLIAGHASA-N	393.300	4.533	0	1	GJAF	
Cc1c[nH]c2c1[C@]1(CC(C)(C)C2)N[C@H](C)Cc2ccc(F)c(Br)c21	587806911	WIPQDDYFTFRKLE-ODXCJYRJSA-N	391.328	4.975	0	1	GJAF	
Cc1cc(C)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C(=O)O	587824951	DVIZJGLUDXBZCZ-VOJFVSQTSA-N	392.268	4.527	0	1	GJAF	
Cc1cc(C(=O)O)cc(C)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587829876	YPKPNQOWZDJHGM-ADLMAVQZSA-N	392.268	4.527	0	1	GJAF	
Cc1ccc2c(c1)[C@]1(CCCO2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587834814	MJCRATBOEVUKQG-RNODOKPDSA-N	390.296	4.847	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)NC12CC3CC(CC(C3)C1)C2	587871575	KFLXRBHKZYGKDQ-UHFFFAOYSA-N	383.467	4.614	0	1	GJAF	
COc1ccc2c(c1)nnn2-c1ccc(-c2nc3ccc(OC)cc3s2)cc1	653887828	NTMLGZLNOYZLKN-UHFFFAOYSA-N	388.452	4.714	0	1	GJAF	
O=C1CCCC[C@@H]1[C@]1(c2cccc(C(F)(F)F)c2)NCCc2ccc(O)cc21	963328491	GTSVFMRTVQDOJM-RXVVDRJESA-N	389.417	4.560	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1cccc(C(F)(F)F)c1F	963631392	DFIOPXUNYLVUKA-WLRWDXFRSA-N	383.385	4.659	0	1	GJAF	
O=C1CCS[C@@H](c2ccccc2)N1CCNc1ccnc2cc(Cl)ccc12	1772598829	HGMKZRWLTGKODD-NRFANRHFSA-N	397.931	4.964	0	1	GJAF	
COc1cc(CCc2ccccc2)c(C(=O)O)c(OC(C)=O)c1CC=C(C)C	1857550434	XXYFVVJMKWQJBK-UHFFFAOYSA-N	382.456	4.613	0	1	GJAF	
CC=C1[C@H]([C@]2(C)CCCC(C)(C)C2)CC[C@H]2[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@H]12	2356596731	OPYIJBCSSUHECU-PAPVWTPXSA-N	392.536	4.990	0	1	GJAF	
CC(C)=CCC/C(C)=C/COc1cc(O)c(C(=O)CO)c(O)c1CC=C(C)C	14762486	LEVFGNHCINADKW-GZTJUZNOSA-N	388.504	4.853	0	1	GJAF	
NS(=O)(=O)c1ccc(-c2ccc(F)c(F)c2-c2ccc(F)c(Cl)c2)cc1	28391667	AOEPIGCBPLBJNO-UHFFFAOYSA-N	397.805	4.739	0	1	GJAF	
NC1(CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)CC1	28473747	OFYWGGCVRKLCES-UHFFFAOYSA-N	390.506	4.554	0	1	GJAF	
CCn1c(-c2cc(-c3c(F)cccc3Cl)no2)cnc1C1(F)CCNCC1	40430850	MKXCECHNTLUQPV-UHFFFAOYSA-N	392.837	4.566	0	1	GJAF	
O=C(O)C1=CCCN([C@@H]2CC[C@]3(Cc4ccccc4Oc4ccccc43)C2)C1	64448047	DADRXTGBZRBZMD-DVECYGJZSA-N	375.468	4.542	0	1	GJAF	
CN1CC[C@@H](NC(=O)Nc2cccc3[nH]ncc23)c2cc(C(C)(C)C)ccc21	66076121	BGKQAJKETVAKOI-GOSISDBHSA-N	377.492	4.563	0	1	GJAF	
Cc1cc(-c2cc(F)cc(Cl)c2)ncc1[C@H]1CCCN1C(=O)c1cnccn1	72176741	QNPYBAHSSMSVTI-HXUWFJFHSA-N	396.853	4.617	0	1	GJAF	
C[C@@H](C(=O)Nc1ccc([C@H]2CCCNC2)cc1)c1cccc(OC(F)(F)F)c1	117725520	ARNXGGGEIAZNOF-PBHICJAKSA-N	392.421	4.794	0	1	GJAF	
CCCCn1c(=O)c2c(c3cc(C(=O)N(CC)CC)ccc31)CCCCCC2	169328410	YWEWGZAAPFMBTM-UHFFFAOYSA-N	382.548	4.943	0	1	GJAF	
C[C@]1(c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)CCSC(N)=N1	169686902	ABBOKULWGCGPJC-GOSISDBHSA-N	394.327	4.913	0	1	GJAF	
Nc1c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)oc2cccnc12	586987352	NIPJHCIVLNCNFG-UHFFFAOYSA-N	379.375	4.542	0	1	GJAF	
COc1cc(O)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(OC)c1	586991407	KEBYJABFXHAOSA-UHFFFAOYSA-N	399.402	4.542	0	1	GJAF	
Cc1cc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2cc1C	587002410	FCHNQIFKIBNCRK-GFCCVEGCSA-N	385.261	4.578	0	1	GJAF	
C[C@H](c1nc2cc(Cl)cnc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587129491	LJRYLULAZWRIBF-SCSAIBSYSA-N	382.148	4.946	0	1	GJAF	
Fc1cccc(Cn2nnc(-c3nc4cc5ccccc5cc4[nH]3)c2Cl)c1	587163030	ZKWGUDXSOYULKS-UHFFFAOYSA-N	377.810	4.815	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(Br)c1OC(F)F)O2	587381685	HXTNSXZPKXWRTI-AWEZNQCLSA-N	398.203	4.648	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1OCc1cn3ccccc3n1)O2	587393538	IPHFBMKXNHNUAP-JOCHJYFZSA-N	399.450	4.510	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccc(Br)s1)(C(C)C)[C@@H](C2)C3=O	587451702	LQRXZSUFFLTKDW-SGTLLEGYSA-N	393.302	4.818	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1sc(NC(C)(C)C)nc1Cl)[C@@H](C2)C3=O	587453795	ZNTUSJMHHPCYMQ-HZMBPMFUSA-N	378.881	4.504	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(O)ccc1Br)CC2=O	587456555	QVCNONOCGJRUKX-QGZVFWFLSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)c(F)c1O)CC2=O	587466994	OZDNIYJUQWKQGC-OAHLLOKOSA-N	395.224	4.658	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](C1(c3ccccc3C)CCOCC1)CC2=O	587492481	QVLHYVAYQQDXIZ-JOCHJYFZSA-N	380.484	4.735	0	1	GJAF	
CCCCN=c1[nH]c(C)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)s1	587534959	GQDGSHMLAOPGSZ-QFIPXVFZSA-N	384.545	4.845	0	1	GJAF	
CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F	587555081	NKKPATLCQLYUDG-UGKGYDQZSA-N	380.371	4.633	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ncc(C(F)(F)F)s1	587556333	ODTWKPVHVWTBAZ-CJNGLKHVSA-N	393.342	4.570	0	1	GJAF	
Cc1[nH]c2ccc(O)cc2c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587588362	KANAFZQRJUHNAV-REWPJTCUSA-N	387.391	4.590	0	1	GJAF	
C[C@]1(Cc2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587588803	LSEAEESBMVBEQY-XUZZJYLKSA-N	385.419	4.837	0	1	GJAF	
Cc1c(-c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)[nH]c2c(C(=O)O)cccc12	587637886	GILIDHFJIUEWES-UHFFFAOYSA-N	385.634	4.723	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Cl)cc2C(=O)O)N1	587693034	CFBGIWSHCVWWRG-BCTVWOGZSA-N	398.659	4.563	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(=O)O)cc2Cl)N1	587695957	OLLXPKDLEBDPHR-PWJLMRLQSA-N	398.659	4.563	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cccnc2)(C2CCC2)N1	587776354	WVUBIOYORYXDMF-CWTRNNRKSA-N	375.285	4.561	0	1	GJAF	
Cc1ccc2c(c1)OCCC[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587836183	SMHFGWUKWISLNB-XCLFUZPHSA-N	390.296	4.847	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1cc2c(nn1)CCC2	587859582	FRFDLTLNDQSDPK-UHFFFAOYSA-N	375.259	4.524	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc2ccccc2c1O	587870418	HGZMWYXMHSSCMU-UHFFFAOYSA-N	376.387	4.635	0	1	GJAF	
O=N[C@@H](COc1cc(F)cc(F)c1)n1c(O)cc(-c2cccc(Cl)c2)c1O	587946584	WMXXUNPDGQOWCG-MRXNPFEDSA-N	394.761	4.842	0	1	GJAF	
CCC(=O)Oc1ccc([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1	962695003	CPZBYIYRAUDCCQ-ZHRRBRCNSA-N	385.504	4.594	0	1	GJAF	
Cc1ccc([C@@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1N	962950316	DLKJYKCMCLUBQI-HXUWFJFHSA-N	390.449	4.511	0	1	GJAF	
Cc1ccc([C@@]2(c3cccc(F)c3)c3c(F)cccc3C[C@H]3CCCN32)nc1	963097952	OHDHQVCUUUWENL-YKSBVNFPSA-N	376.450	4.981	0	1	GJAF	
CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2CCc1c[nH]c2cc(C)ccc12	1857586749	ZJZPPYKGEHXILI-QFIPXVFZSA-N	392.499	4.572	0	1	GJAF	
CSc1ccc(CN2CC[C@@](C)(Oc3ccc(-n4ccnc4)cc3)C2)cc1	61904874	BMQZPQILPPJLED-JOCHJYFZSA-N	379.529	4.638	0	3	GJAF	
CSC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1CCc1c[nH]c2ccccc12	4698166	YVCYCTOJZJHTEZ-UNOMPAQXSA-N	395.915	4.966	0	1	GJAF	
COc1c(C)c(O)c2c(=O)cc(-c3cc(O)c4c(c3)C=CC(C)(C)O4)oc2c1C	14611530	PVTASJQBVPOLER-UHFFFAOYSA-N	394.423	4.681	0	1	GJAF	biogenic
CC(C)c1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nn1CC(F)(F)F	27710632	JPEYGJJUFYDJEG-UHFFFAOYSA-N	377.366	4.929	0	1	GJAF	
O=C1N(CCCCCCOc2cccc3cccnc23)CCN1c1ccncc1	29399140	HPSLXMPKIJURRR-UHFFFAOYSA-N	390.487	4.511	0	1	GJAF	
O=c1cc(-c2ccncc2)nc(CCCc2ccccc2)n1Cc1ccccc1	34229249	UQAQRUNFFLFVDS-UHFFFAOYSA-N	381.479	4.529	0	1	GJAF	
O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)S1	45289139	YVGNQVANRQOCKL-DHDCSXOGSA-N	379.359	4.608	0	1	GJAF	
COc1cc2ncnc(Nc3ccc(N4Cc5ccccc5C4)cc3)c2cc1OC	45498860	YDFSDWFVXLJPNL-UHFFFAOYSA-N	398.466	4.911	0	1	GJAF	
COC(=O)[C@H]1[C@@H](c2ccc(CCCc3ccccc3)cc2)C[C@H]2CC[C@H]1N2C	100921476	SVXULVSCQFVWRW-YCAMKHIRSA-N	377.528	4.601	0	1	GJAF	
CN(C)c1ccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)cc1	143086150	ARIIUWLBERKDFF-UHFFFAOYSA-N	380.455	4.983	0	1	GJAF	
Cc1cccc(Nc2sc(-c3cccc(C(F)(F)F)c3)cc2C(N)=O)n1	169311908	LINDYQCNJFSPNQ-UHFFFAOYSA-N	377.391	4.980	0	1	GJAF	
O=C1NCCc2[nH]c(-c3cccc4ccc(Oc5ccccc5Cl)nc34)cc21	223408175	MHDPLRBCBJTFPZ-UHFFFAOYSA-N	389.842	4.962	0	1	GJAF	
FC(F)(F)CNc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccn2)n1	299839041	XBRWTUAIJNEHNK-UHFFFAOYSA-N	393.800	4.778	0	1	GJAF	
CN1C/C(=C\c2ccccc2)C2=NN(CC(F)(F)F)[C@H](c3ccccc3)[C@H]2C1	299848306	BVERKTDDBIFARP-MATJUNDWSA-N	385.433	4.607	0	1	GJAF	
Brc1cncc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc12	587033033	PMBKFVXILMAMTM-UHFFFAOYSA-N	385.290	4.728	0	1	GJAF	
FC1(F)Oc2cc3nc(-c4coc(-c5ccccc5Cl)n4)[nH]c3cc2O1	587063234	QCSMGJPPIYSCET-UHFFFAOYSA-N	375.718	4.860	0	1	GJAF	
COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccnc(Cl)c3[nH]2)c1	587147565	UBEIPVHMIKWEFF-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
Cc1cccc(NC(=O)Cc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c1C	587238910	HNRNGXXJUWELRB-UHFFFAOYSA-N	383.451	4.592	0	1	GJAF	
CCOc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1	587342166	ZLBSRVDERXRKGT-GGAORHGYSA-N	393.414	4.599	0	1	GJAF	
CCC1(CC)[C@H](OC)C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587353521	QWWZRZDQUXPGJV-VIZSFHNOSA-N	384.447	4.854	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc3ccc(Br)cc3n1C)O2	587374500	YKLMPDRNQKOUQY-GOSISDBHSA-N	385.261	4.538	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC(C)(C)C(=O)O)(c1ccc(Cl)cc1)O2	587376441	CUYLXYCFDKEDKX-NRFANRHFSA-N	387.863	4.592	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(CCc1ccc(Br)cc1)[C@@H](C2)C3=O	587417394	KBKQLWZLZJUZDR-JXFKEZNVSA-N	387.273	4.597	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)Cc2ccc(Br)cc2C1	587458135	QBVXCWDWAACHQB-HXUWFJFHSA-N	387.273	4.610	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCC[C@H]1NC(=O)OC(C)(C)C)CC2=O	587467462	ABHXIIWJKJEAOM-XMSQKQJNSA-N	389.492	4.516	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc3nc(O)oc3c1)(C(C)C)CC2=O	587485952	SHASJSWPMKXGDZ-QFIPXVFZSA-N	381.428	4.708	0	1	GJAF	
CN(C)c1cccc(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587541011	CVNSNWVKBUWDHL-DENIHFKCSA-N	395.842	4.815	0	1	GJAF	
C[C@@]1(CCc2cccc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587572377	SJWWWYLSSMOQGZ-OFNKIYASSA-N	378.399	4.884	0	1	GJAF	
CC[C@@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587574380	ZFGAXFFWZKMTLZ-UGKGYDQZSA-N	382.362	4.938	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2ccncc2s1	587620411	ZBEHYHHFRZNJPR-RXVVDRJESA-N	375.405	4.705	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(Cl)c(Cl)c2)N1	587708021	XMETZECVDDUAFT-JKYUHCHBSA-N	390.083	4.914	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2n[nH]cc2-c2ccccc2)N1	587793106	JSOSSRPJEQVXNB-VOJFVSQTSA-N	386.268	4.602	0	1	GJAF	
COc1ccccc1/C=C/[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587808979	PETCNHVNIDIPGM-AWKYCCQQSA-N	376.269	4.886	0	1	GJAF	
CCc1ccc([C@]2(CCC3OCCCO3)NCCc3ccc(F)c(C)c32)cc1	962086074	CEUTYXCWRHXVDO-DEOSSOPVSA-N	383.507	4.629	0	1	GJAF	
O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(CCCCCCC2(F)F)N1	962692450	DZTIRMMOQJGSKF-ZBFHGGJFSA-N	395.343	4.628	0	1	GJAF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@H]2c1cnc(C(F)(F)F)s1	962697882	GVBXKNXDDYGECG-MEBBXXQBSA-N	388.455	4.754	0	1	GJAF	
CCCCc1nc(Cl)c(CN)n1Cc1ccc(-c2ccccc2C(=O)O)cc1	13823694	SBHPUFHMABGLDP-UHFFFAOYSA-N	397.906	4.751	0	1	GJAF	
COc1cc(/C=C/C2=C[C@H]3c4ccccc4N(C)[C@H]3C=C2)cc(OC)c1OC	28118556	CCDUESIHTHPSFY-AKJSMQSCSA-N	375.468	4.824	0	1	GJAF	
CC(C)c1cc(C(C)C)c(C(=O)C[C@@H](SCC(=O)O)C(=O)O)c(C(C)C)c1	28471173	GZTLEROVNQNAPU-GOSISDBHSA-N	394.533	4.901	0	1	GJAF	
Clc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1	29042431	CSNZQZRMTZORRS-UHFFFAOYSA-N	375.215	4.999	0	1	GJAF	
CNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12	29134005	HFLGPAUKVFOIOT-UHFFFAOYSA-N	388.423	4.557	0	1	GJAF	
COc1ccc(-c2cc(Cl)cc(Cl)c2/C=C/[C@H]2C[C@@H](O)CC(=O)O2)cc1	29481715	JKFLOFVMHTYRDG-LREFGLRZSA-N	393.266	4.749	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2cccc(F)c2)cc1	38192591	KKOXQJPACFVBPZ-IOKKBBEPSA-N	377.459	4.532	0	1	GJAF	
Cc1ccc(-c2c(C)c(CN[C@H]3CCC[C@@H]3F)nn2-c2ncccc2Cl)cn1	40875060	YPPWGAAMPXLSEU-ROUUACIJSA-N	399.901	4.580	0	1	GJAF	
COc1ccc(Oc2nc(NC3CCCCC3)nc(N3CCC(C)CC3)n2)cc1	82066714	ZBAXETQPXWABKZ-UHFFFAOYSA-N	397.523	4.653	0	1	GJAF	
COC(=O)[C@H]1c2c(n(C)c3ccccc23)[C@H]2[C@@H]1c1ccccc1[C@@H](OC)[C@@H]2C	169342251	WTPSPZIZXKPPLJ-IFSCGKOESA-N	375.468	4.653	0	1	GJAF	
COc1ccc(-c2cc3c(O)cc(=O)oc3cc2SCc2ccncc2)cc1	169721065	QHJBEEJRTWZRMY-UHFFFAOYSA-N	391.448	4.862	0	1	GJAF	
C[C@]1(O)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2[C@@H](F)[C@H]1F	253639710	OHNXDEFNJJWNIY-WQAKAFBOSA-N	387.135	4.768	0	1	GJAF	
N=c1[nH]ccc2nc(/C=C\c3ccc(-c4ccc(Br)cc4)o3)[nH]c12	586998336	JLXLFZUONTUVOD-VURMDHGXSA-N	381.233	4.563	0	1	GJAF	
Fc1cc(C(F)(F)F)c2[nH]c([C@H]3CS[C@H](Cc4ccccc4)N3)nc2c1	587042401	TUEAQGXZPAZYNY-HUUCEWRRSA-N	381.398	4.667	0	1	GJAF	
CN(C)CCOc1ccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2c1	587052784	MNVPFLKZCPJYAR-UHFFFAOYSA-N	380.879	4.614	0	1	GJAF	
Nc1cc(C(=O)O)cc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)c1	587251412	GHPJUZNPJSCVPK-UHFFFAOYSA-N	386.436	4.787	0	1	GJAF	
Cc1cccc(N)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340024	UVWMIFSCSJRVBL-JTHBVZDNSA-N	377.415	4.696	0	1	GJAF	
C[C@]1(c2c[nH]c3nccc-3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587345689	JTKKKRKEDXRGTO-NZQKXSOJSA-N	388.398	4.634	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC(=O)CC)c(OCC)c1)CC2=O	587476386	CFBGRJAHZPMZJC-HXUWFJFHSA-N	398.455	4.765	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc3ccccc3nc1OCC)CC2=O	587487360	FJMUXFBBWQTWPM-NRFANRHFSA-N	377.440	4.998	0	1	GJAF	
CCCCCN1C(=O)[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2ccccc21	587488586	QDGIUKJKMDXVDE-XMMPIXPASA-N	393.483	4.742	0	1	GJAF	
CCOC(=O)[C@]1(c2cc(C)ccc2C)CC(=O)c2ccc3c(c2O1)CCCC3	587526754	ZUCONWWZCCORJC-XMMPIXPASA-N	378.468	4.606	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1nc(Cl)ccc1Cl	587552503	RZWBPEFWSUGJDG-HNAYVOBHSA-N	388.206	4.797	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1NC(=S)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587660318	ANJBIQBDXYFEBG-KUHUBIRLSA-N	395.503	4.504	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(F)(F)F)nc2)N1	587717994	YGMPVHFAIRWWHW-VXJOIVPMSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCCF)c2)N1	587722491	ZCCZRYZCXKCMRX-BBATYDOGSA-N	382.248	4.560	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ncc(Cl)cc2F)N1	587725203	CDMLZVKWKSGJBF-ZKANADHPSA-N	387.655	4.573	0	1	GJAF	
COc1ccc(F)cc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587734119	STTLWXIOZKRDSP-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc3cnccc23)N1	587779397	RUTLUHZJCMAAOO-ODXCJYRJSA-N	385.280	4.934	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)Cc2ccccc2)N1	587814814	VXGGJPNCPPBZMN-RNODOKPDSA-N	390.296	4.540	0	1	GJAF	
CCCCOc1cc2nc(C[C@H]3CCC(=O)[C@H]3C)[nH]c2cc1Br	587963752	SDULKZPEOOLUFO-NWDGAFQWSA-N	379.298	4.662	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@]2(CCC(=O)O)c1ccccc1C(F)(F)F	963016784	CGAUXGNZYIMDML-GOSISDBHSA-N	383.435	4.638	0	1	GJAF	
Cc1cc(Cl)c(C)c([C@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1Cl	963032018	PHPLLNDIIFDWBW-YEJXKQKISA-N	389.326	4.927	0	1	GJAF	
Cc1cc([C@@]2(c3cccc(Cl)c3Cl)NCCc3c(C)ccnc32)ccn1	963070977	ILGLUVJTWTZDPO-NRFANRHFSA-N	384.310	4.838	0	1	GJAF	
C[C@]12CCC3=C4CC[C@@]5(C=C4CC[C@H]3[C@@H]1CCC2=O)NCCc1ccc(O)cc15	963341578	MMGMAOUXUAYMKS-HRHCJDDBSA-N	389.539	4.939	0	1	GJAF	
Cc1cc(NC(=O)c2c(N)sc(C(=O)Nc3ccccc3)c2C)ccc1F	1857591823	RWTZDXQYHLXINA-UHFFFAOYSA-N	383.448	4.591	0	1	GJAF	
O=C1CN(C(=O)CCC2CCCC2)[C@H](c2ccc(F)cc2)c2cc(F)ccc2N1	2456408	DMVPSIBNMYLWTN-HSZRJFAPSA-N	398.453	4.805	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NCCOc1ccccc1	4215297	JBNCHJYHUWPSPG-PKTZIBPZSA-N	394.515	4.896	0	1	GJAF	
CCCN(C(=O)Cc1ccc(OC)c(OC)c1)c1nc(-c2ccccc2)cs1	6826203	MMVFXAAJOCAWIE-UHFFFAOYSA-N	396.512	4.813	0	1	GJAF	
CCC[C@@H]1[C@@H](CCC)[C@@]2(OC(=O)C3=C2CCC=C3)[C@]12OC(=O)C1=C2CCC=C1	13360027	LSDFCPDLBLFHAT-FAYOUJPWSA-N	380.484	4.717	0	1	GJAF	in-man
Fc1ccc([C@H]2NCCO[C@@]23CC[C@@H](c2ccc(C(F)(F)F)cc2)CO3)cc1	26507065	IZODHVFEPMELEF-NSISKUIASA-N	395.396	4.796	0	1	GJAF	
Cc1cc(CCCOc2c(C)cc(-c3noc(C(C)(F)F)n3)cc2C)on1	28768998	MXPARVVSRBVQJY-UHFFFAOYSA-N	377.391	4.773	0	1	GJAF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccco3)c2)[nH]1	64512375	KBHJILJMALXJKR-UHFFFAOYSA-N	394.431	4.845	0	1	GJAF	
Cn1cc(C(=O)Nc2ccc(F)cc2)c(Oc2cccc(C(F)(F)F)c2)n1	103294792	ZLJVXKJWZQFQNK-UHFFFAOYSA-N	379.313	4.623	0	1	GJAF	
Cc1c(OCC(=O)O)ccc(F)c1NCc1cc(O)cc(-c2cccc(F)c2)c1	218867810	OBGMMHCMQTXJRU-UHFFFAOYSA-N	399.393	4.721	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cccc(C)c3[nH]2)cc1	586948723	LMNHCKLKUFZDPX-UHFFFAOYSA-N	377.469	4.648	0	1	GJAF	
FC(F)(F)c1ccc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2c1	587007142	MQJJLDCZMZKYOH-UHFFFAOYSA-N	381.155	4.888	0	1	GJAF	
CC(=O)Nc1ccc(Cl)c(-c2nc3cc(Br)c(F)cc3[nH]2)c1	587050842	RDYJTBAVCGUXSI-UHFFFAOYSA-N	382.620	4.743	0	1	GJAF	
FC(Br)(Br)c1nc2cc(Cl)cc(Cl)c2[nH]1	587088980	VJOUQSVZJHNNON-UHFFFAOYSA-N	376.838	4.739	0	1	GJAF	
O=C1COc2cc3[nH]c(-c4sc(-c5ccccc5)nc4C(F)F)nc3cc2N1	587128774	QOIOQXSLAVQRLB-UHFFFAOYSA-N	398.394	4.622	0	1	GJAF	
CC(C)(C)C(=O)Nc1cccc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1	587241655	GKHPWAKDSDBANX-UHFFFAOYSA-N	397.788	4.628	0	1	GJAF	
CCC[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340676	UGFUWSHCYLRPBT-GMAHTHKFSA-N	377.415	4.981	0	1	GJAF	
C[C@@]1(c2n[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587346356	MFALAPUEKPYPQT-NZQKXSOJSA-N	388.398	4.682	0	1	GJAF	
CC(C)(C)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587346485	ROQLICOAUNXKRL-HXUWFJFHSA-N	383.463	4.523	0	1	GJAF	
CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1O[C@H](C)CC	587438838	ICLUEMJIHCAQIG-QHXAMGISSA-N	382.456	4.760	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccc5c(c4)OCO5)cc1)[C@@H](C2)C3=O	587454754	XCHZVJHRKORWQI-UUOWRZLLSA-N	386.403	4.580	0	1	GJAF	
CC/C=C\C[C@H]1[C@H](CC(=O)O)CC[C@]12CC(=O)c1ccc(O)c(CCC)c1O2	587488977	LQQQGEAGLZIXED-XGJHBTQLSA-N	386.488	4.906	0	1	GJAF	
O=C1C[C@](c2ccc(F)c(F)c2)(C2CCNCC2)Oc2c1ccc1c2CCCC1	587504204	HQKJWXWPSIERCO-XMMPIXPASA-N	397.465	4.704	0	1	GJAF	
Cc1c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cnn1-c1ccc(F)cc1	587505216	HTOUCPNEENJCBH-JOCHJYFZSA-N	376.431	4.905	0	1	GJAF	
COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC(=O)C1CC1	587522699	GWEDJDLQCILCLC-OAQYLSRUSA-N	392.451	4.596	0	1	GJAF	
COC(=O)CCC[C@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3	587533613	XZNXWWDQUFEBIJ-JOCHJYFZSA-N	384.497	4.831	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)ncc1Cl	587551410	FABRGHOVIARUKS-LPHOPBHVSA-N	388.206	4.797	0	1	GJAF	
Nc1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)cc1	587581032	USNORKOJGMBNSH-URXFXBBRSA-N	399.402	4.937	0	1	GJAF	
CC1(C)Cc2occc2[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587614275	BSWQRLNDQVMMIP-AUSIDOKSSA-N	376.408	4.815	0	1	GJAF	
CC1(C)Cc2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc2O1	587617735	QTMALMNFLJZTLF-REWPJTCUSA-N	388.419	4.809	0	1	GJAF	
Cc1c(Cl)ccnc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587693682	NRWVTYRBKYFSLR-VVVCHXIZSA-N	383.692	4.743	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3c2[nH]c2ccccc32)N1	587801917	IDUUSVYMOBJZAZ-PRWKNARSSA-N	385.280	4.794	0	1	GJAF	
C[C@@H](CCCCC(=O)O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587828268	OIFXJOKUXKDSFH-IUUKEHGRSA-N	386.305	4.619	0	1	GJAF	
C[C@@]1(c2ccc(-c3ccccc3)o2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962768849	RREPIFGJRRGAGD-DYESRHJHSA-N	385.385	4.856	0	1	GJAF	
COc1ccc(Oc2ccc([C@]3(C)NCCc4c3c(C(C)C)nn4C)cc2)cc1	962903202	AAKLRKFTCDJEMF-DEOSSOPVSA-N	391.515	4.754	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@@H](c1ccc(C(C)(C)C)cc1Br)NCC2	962925053	XTMJUVKZOGSTQP-LJQANCHMSA-N	390.369	4.839	0	1	GJAF	
CC(C)(Sc1ccc(C(F)(F)F)cn1)C(=O)NCCCc1ccccc1	1857576869	IQCKNMMYFVPQRZ-UHFFFAOYSA-N	382.451	4.720	0	1	GJAF	
COc1cc(C(C)C)c(C(=O)CSc2nnc(-c3cccnc3)o2)cc1C	1857605164	KIODMLMDNRTVGK-UHFFFAOYSA-N	383.473	4.547	0	1	GJAF	
Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c(F)cc1F	1857773920	HHROZDYJKDQBPY-UHFFFAOYSA-N	385.313	4.629	0	1	GJAF	
CN(CCCNC(=O)c1c(C(C)(C)C)noc1-c1ccsc1)c1ccccc1	2483379	IAQBPYWLKUGTPT-UHFFFAOYSA-N	397.544	4.957	0	1	GJAF	
CCCCN(C)C(=O)CCS[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1	13601016	IQAXROZGKIITDK-OAQYLSRUSA-N	387.545	4.763	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H]1C[C@@H](C(C)C)C=C[C@@]1(C)O2	15210059	YGCRQAOHADEOEC-JIQFQSSQSA-N	386.488	4.681	0	1	GJAF	endogenous,in-man
Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(Cl)c(Cl)c1	28890147	GVMTUQKVHOPKJE-UHFFFAOYSA-N	377.231	4.549	0	1	GJAF	
COC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@@H]1N2CCCc1ccccc1	36093301	XFTMPSNNVZPRHJ-BXXSPATCSA-N	381.491	4.568	0	1	GJAF	
CC1(C)C(=O)c2c(cc(OCC(=O)O)c(Cl)c2Cl)[C@H]1c1ccccc1	39220342	FBWZQDJDIJBIRT-OAHLLOKOSA-N	379.239	4.811	0	1	GJAF	
CCOC(=O)c1c(N)oc2c1c(Sc1ccc(C)cc1)c(O)c1ncccc12	66099277	UYGITIWBYABQSE-UHFFFAOYSA-N	394.452	4.905	0	1	GJAF	
CC(=O)N(Cc1ccccc1OCCF)c1cccnc1Oc1ccccc1	84689777	XWIVZJUXMCAIQT-UHFFFAOYSA-N	380.419	4.775	0	1	GJAF	
O=C(C1CCC2(CCC2)CC1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1	95575421	PHRWUNRBYPIOOE-UHFFFAOYSA-N	385.895	4.676	0	1	GJAF	
Cc1ccc(N2CCC(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)nc1	169304964	DHOPLTFGJQVJEA-UHFFFAOYSA-N	383.923	4.703	0	1	GJAF	
N[C@@H](Cc1cccc(Br)c1)c1nc2ccc(C(F)(F)F)cc2[nH]1	586983411	CJEXDGDMJHSWOC-LBPRGKRZSA-N	384.199	4.587	0	1	GJAF	
O=C1CSc2ccc(-c3nc4cc(C(F)(F)F)cc(Cl)c4[nH]3)cc2N1	587044565	YVBMIZHQTZZOGJ-UHFFFAOYSA-N	383.782	4.946	0	1	GJAF	
COc1cc(OC)c2[nH]c(-c3c(OC)c(Cl)cc(Cl)c3OC)nc2c1	587044984	YRYHEIBTHFGNSG-UHFFFAOYSA-N	383.231	4.571	0	1	GJAF	
N=c1nc(-c2ccccc2Cl)c(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)c[nH]1	587060334	BBHDQTUKBBUHQY-UHFFFAOYSA-N	392.196	4.684	0	1	GJAF	
Clc1ccccc1-c1nc(-c2nc3cncc(Br)c3[nH]2)co1	587063073	MXQBNTXLSUPFDW-UHFFFAOYSA-N	375.613	4.696	0	1	GJAF	
FC(F)(F)c1nc2ccncc2cc1-c1nc2cc(Cl)nc(Cl)c2[nH]1	587115838	BWYRZIFOOFRUHB-UHFFFAOYSA-N	384.148	4.894	0	1	GJAF	
COC(=O)c1cc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c2cn1	587125422	QHRPNOJUVCEJHS-QPJJXVBHSA-N	379.363	4.527	0	1	GJAF	
CN(C)C(=O)c1ccc2[nH]c(-c3ccc(F)cc3-c3ccc(C=O)cc3)nc2c1	587158950	UCUMBMRLSFVKCT-UHFFFAOYSA-N	387.414	4.550	0	1	GJAF	
CSc1ccc2nc(-c3ccccc3N(C)C(=O)c3ccccc3N)[nH]c2c1	587198051	FSJJUMSIMYOXDV-UHFFFAOYSA-N	388.496	4.811	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccccc1NC(=O)OC(C)(C)C)O2	587387870	UAUZDQIPWKOWJL-JOCHJYFZSA-N	382.460	4.805	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc3ccccc3nc1N1CCCCC1)O2	587401096	SLJXTIKYDRCMHT-JOCHJYFZSA-N	387.483	4.822	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc4cccc(C(F)(F)F)c4n1)[C@@H](C2)C3=O	587424022	WHKZLWRHYDYCFF-RNODOKPDSA-N	385.341	4.751	0	1	GJAF	
N=c1[nH]c(Cl)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1-c1ccccc1	587497055	FCBKDCQKQDRHRD-SFHVURJKSA-N	393.874	4.524	0	1	GJAF	
Nc1ncccc1[C@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587508313	OZPCKESEQWQQCO-XMMPIXPASA-N	388.442	4.591	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cnccn2)cc1	587589409	VNMDAZJQFUYTLU-QPPBQGQZSA-N	396.402	4.552	0	1	GJAF	
CCc1nc(C)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1	587611733	JLUGHUWAICTGSI-UTKZUKDTSA-N	381.453	4.597	0	1	GJAF	
O=C(c1ccc(Br)cc1)c1c(C(F)F)[nH]c2c(C(=O)O)cccc12	587638350	XFGVIQFPAMFUBT-UHFFFAOYSA-N	394.171	4.797	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C[C@@H](C(F)(F)F)CC2)N1	587716313	CZYMBUOVZAFBED-OSQNNJELSA-N	378.207	4.846	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3c(F)cccc3[nH]2)N1	587737354	DZJQWQVZIIQJTC-YYSFKGJASA-N	377.232	4.832	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](/C=C/N(C)c2ccccc2)N1	587757498	VKNCJHKRZBUMMB-WKXRBGCDSA-N	375.285	4.814	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=S)N[C@@H]1CCC[C@H](C)[C@@H]1C	587872591	OXMASIVHMLSQEB-GRDNDAEWSA-N	375.513	4.635	0	1	GJAF	
CC(C)(C)OC(=O)NCc1cccc([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)c1	963113388	QZEZEADJNDXURA-UGKGYDQZSA-N	396.506	4.960	0	1	GJAF	
CC[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1	1857759524	VLVGUAGNSVBLEP-IBGZPJMESA-N	391.446	4.793	0	1	GJAF	
CC1(C)O[C@H]2C[C@H](CCc3ccccc3)OC(=O)[C@H]2[C@@H](CCc2ccccc2)O1	2356379657	DCAQUNPJMUNXLM-BJESRGMDSA-N	394.511	4.704	0	1	GJAF	
COc1ccc(NC(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1	3200445	LKQQAHRGLVICDY-UHFFFAOYSA-N	393.424	4.569	0	1	GJAF	
O=C1Nc2c(COc3ccccc3Cl)ccnc2N(C2CC2)c2ncccc21	5933961	BWGVLNTWNOZOPX-UHFFFAOYSA-N	392.846	4.575	0	1	GJAF	
CC(C)(C)c1cc(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc(C(C)(C)C)c1O	5950608	MHFQEJGIVNJHKK-IBGZPJMESA-N	380.484	4.952	0	1	GJAF	
OC[C@@H]1CCCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1	13729526	ZZZDHNABOPUZQH-MRXNPFEDSA-N	394.342	4.804	0	1	GJAF	
CON1c2ccccc2[C@@]2(CN=C(SC)S2)[C@H]1Nc1ccc(Cl)cc1	40875090	VYQIJIBLQVSVLT-WMZOPIPTSA-N	391.949	4.821	0	1	GJAF	
CC1CCN(C(=O)c2ccc3cc(O[C@H]4CCN(C(C)C)C4)ccc3c2)CC1	43018800	CGXLVQWDHQILQN-QHCPKHFHSA-N	380.532	4.573	0	1	GJAF	
C[C@H](Cc1ccccc1)OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1	49034988	NWYUGUJYXZTTSN-CJFMBICVSA-N	391.555	4.759	0	1	GJAF	
O=C(c1ccccc1)N1CCC[C@]1(Cc1ccccc1)C(=O)OCc1ccccc1	49126365	CSOHPLLDZRUYES-SANMLTNESA-N	399.490	4.648	0	1	GJAF	
COc1ccc(Oc2cncc(NCCCC(C)(C)CO)n2)c2ccccc12	82068516	FDELYSQJWUXYQM-UHFFFAOYSA-N	381.476	4.641	0	1	GJAF	
CC(C)[C@H](CO)NCc1cccc(-c2ccc([Si](C)(C)C(C)(C)C)s2)n1	204421737	HWINCIAAEKHODY-SFHVURJKSA-N	390.669	4.632	0	1	GJAF	
FC(F)=C(C[C@H]1CCCN1)c1nc2cc(Cl)cc(Br)c2[nH]1	587089013	VWGVDLKHDUYCLZ-MRVPVSSYSA-N	376.632	4.729	0	1	GJAF	
Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2cc3c(cc2[nH]1)OCO3	587121860	NZZNWJQMCUUNPF-UHFFFAOYSA-N	387.317	4.714	0	1	GJAF	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(Cl)ncc(Cl)c2[nH]1	587147089	FGQYHNQUSZTHKD-UHFFFAOYSA-N	380.185	4.610	0	1	GJAF	
O=C(c1ccc(F)cc1)c1ccccc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3	587162777	JECLDAPQZLEKQI-UHFFFAOYSA-N	396.324	4.922	0	1	GJAF	
Clc1ccc(I)cc1-c1nc2cncc(Cl)c2[nH]1	587182311	DRUIOMVRSHZVBW-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccccc1NC(=O)OC(C)(C)C)O2	587387871	UAUZDQIPWKOWJL-QFIPXVFZSA-N	382.460	4.805	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(-c3ccccc3C)nc3ccccn13)O2	587393037	BAQDLXZQWLCMPN-FQEVSTJZSA-N	383.451	4.907	0	1	GJAF	
COc1ccccc1-c1nc2ccccn2c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587394246	RSFQUKVYSHGHKI-HXUWFJFHSA-N	399.450	4.607	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)(c1ccc(Cl)s1)CC2=O	587495003	ORILAAVJYYLFIF-CFGKVWFZSA-N	391.920	4.996	0	1	GJAF	
C[C@@]1(c2cnn(-c3ccc(F)cc3)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587505241	HWOUMVSXZGTGAZ-QHCPKHFHSA-N	376.431	4.771	0	1	GJAF	
Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnn1C(C)(C)C	587580809	JJJUXOQZHMBIBB-AUSIDOKSSA-N	392.455	4.529	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3cc(Cl)ccc32)N1	587703315	XVCLLYPWNSDWDR-MGNBDDOMSA-N	380.688	4.966	0	1	GJAF	
COc1ccc(/C=C/[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587809006	PIMYZWZWLIEXGD-JQUFPGFXSA-N	376.269	4.886	0	1	GJAF	
Cc1cc(C)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C(=O)O	587826720	LLJAFLZLNFGSMS-ZMZPIMSZSA-N	392.268	4.527	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3scnc3c2)N1	587858601	RWFWCXCOHOPROX-VVVCHXIZSA-N	377.282	4.822	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc2c(s1)CC[C@@H](C)C2	587872913	SPELUJFDLXVINE-CYBMUJFWSA-N	384.476	4.963	0	1	GJAF	
COc1ccc(Cc2nc3cc(Br)c(C)c(C)c3[nH]2)cc1OC	587927496	RPRHOGOKDPACBF-UHFFFAOYSA-N	375.266	4.550	0	1	GJAF	
COc1cc(-c2ccccc2)c(OC)n1-c1cnc(Cc2ccc(F)cc2)nc1	587946089	JRQGVZGHTLWWEV-UHFFFAOYSA-N	389.430	4.681	0	1	GJAF	
Cc1ccnc2c1CCN[C@]2(c1ccccc1CN1CCCCC1)C1CCCC1	963073499	QJGKJNHGIZGSPG-SANMLTNESA-N	389.587	4.955	0	1	GJAF	
Cc1cc2c(cc1O)[C@](CC(C)(C)C)(c1cccc(C)c1C)N[C@H](C(=O)O)C2	963556521	XJRPLTGRIJTCNM-RDPSFJRHSA-N	381.516	4.596	0	1	GJAF	
CO[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1	1772614949	HLNDIWMNQHSGRA-WKILWMFISA-N	390.409	4.785	0	1	GJAF	
O=C(NCc1ccc2c(c1)Cc1ccccc1-2)c1ccc(-c2cnccn2)cc1	1772621246	ZKACLIQQILUJTM-UHFFFAOYSA-N	377.447	4.645	0	1	GJAF	
CO[C@@H]1O[C@H](O)[C@@H]2C1=CCC=C(C)C[C@H](OC(C)=O)[C@@H]2[C@H](C)CCC=C(C)C	2356331293	YQRVRXGVKYSYLV-BOBLMTSASA-N	392.536	4.521	0	1	GJAF	
CC(C)n1cc(CCC(=O)N(C)C[C@@H]2CCCN3CCCC[C@@H]23)c2ccccc21	2356571351	OUFWWWIAUDFIJZ-GMAHTHKFSA-N	395.591	4.878	0	1	GJAF	
CCCCNC(=O)c1ccc2c(c1)[C@@H](NCc1ccc(OC)cc1)CC(C)(C)O2	2488791	XAKRYDQRQVFDRS-NRFANRHFSA-N	396.531	4.617	0	1	GJAF	
CCCC[C@H](CC)COC(=O)N(CCS(=O)(=O)O)C[C@H](CC)CCCC	5821754	SKGWNZVJQSBJEX-MSOLQXFVSA-N	393.590	4.746	0	1	GJAF	
O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)N1CCCCC1	13607370	GCHVEEZKDIOEEW-UHFFFAOYSA-N	388.298	4.863	0	1	GJAF	
CC(C)n1cc2c3c(cccc31)C1=C[C@@H](COC(=O)C3CCCC3)CN(C)[C@@H]1C2	13793938	IRCYKMLWSBOISW-UZUQRXQVSA-N	392.543	4.825	0	1	GJAF	
CC(C)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@@H]1OC(=O)/C=C/c1ccc(O)cc1	15207540	CNRYFYMUJFKVPA-DJXGFGGASA-N	386.532	4.941	0	1	GJAF	
CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)OC3CCCC3)CN(C)[C@@H]1C2	27520321	HABYASVSTPZMRU-NQSCKRDGSA-N	380.532	4.668	0	1	GJAF	
Fc1cccc(F)c1[C@@H]1SCC(=S)N1c1ccc(Br)[nH]1	40828069	NNXJTTFMAIHBJT-ZDUSSCGKSA-N	375.263	4.635	0	1	GJAF	
Cc1nc2c3c(ccc2s1)C[C@@H]1c2c-3cc3nc(N)sc3c2CCN1C	40935848	KEARDZKYXZWHFA-CQSZACIVSA-N	378.526	4.549	0	1	GJAF	
Cc1cc(NC(=O)NC2CCCCC2)ccc1N1CC[C@@H](N2CCC[C@@H]2C)C1	59260403	VMHFMQVWQIGSIQ-GHTZIAJQSA-N	384.568	4.512	0	1	GJAF	
O=C(Nc1cccc(C(F)F)n1)c1cc(Cl)cc(Oc2cncnc2)c1	96939139	HDJTXCGDJDPQRD-UHFFFAOYSA-N	376.750	4.507	0	1	GJAF	
O=C(Nc1cccc2ccccc12)c1cnn2c1NC(=C1CC1)C=C2C(F)F	103114558	WJTDUTUTEKJDCL-UHFFFAOYSA-N	378.382	4.868	0	1	GJAF	
COc1cccc(OC)c1[C@H]1C[C@H](C)C(=O)N1Cc1ccc2nc(C)sc2c1	167054578	IIJCZPFNFWZKOO-SUMWQHHRSA-N	396.512	4.732	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]45C[C@H]4NC(=O)CC[C@]35C)[C@@H]1CC=C2c1cccnc1	169267443	GVMPNFIAXSZSTF-GGHBYBEPSA-N	376.544	4.986	0	1	GJAF	
Cc1c(Oc2cc(F)ccc2F)c(OC(C)C)nn1-c1ccc(C2CC2)nn1	474605838	GLNSWLGQLVSYOR-UHFFFAOYSA-N	386.402	4.706	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(C)c(Br)cc2[nH]1	586916853	PAPDZVBPHYXBMK-VLIAUNLRSA-N	399.288	4.850	0	1	GJAF	
O=C1Cc2nc3ccc(O)c4c3c(c2[C@@H](c2ccccc2)C1)-c1ccccc1C4=O	586991851	XJQWWDZYXYMBLS-GOSISDBHSA-N	391.426	4.799	0	1	GJAF	
FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2c(Cl)c(Cl)cnc2[nH]1	587120210	CLENQWTYLYDHLO-UHFFFAOYSA-N	390.074	4.692	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCNc3ccccc32)[C@@H]1c1ccc(F)cc1	587343938	AEMCYTSOMWOHJN-FYYLOGMGSA-N	375.399	4.601	0	1	GJAF	
COC(=O)c1ccc(-c2cccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)cc1	587399801	MKLICWQWXUXQPU-QFIPXVFZSA-N	387.435	4.737	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccc(CC(=O)O)cc3)cc1)O2	587409487	VRUWMEUMCNENBM-JOCHJYFZSA-N	387.435	4.578	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@H](c3ccccc3)Oc3ccc(O)cc31)O2	587411882	LIEPPJGLZRXXDC-VWNXMTODSA-N	387.435	4.667	0	1	GJAF	
CCC[C@]1(c2ccc(Br)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587417424	KKNGSJDFCYYGEW-OXQOHEQNSA-N	387.273	4.901	0	1	GJAF	
CC[C@@H](C)CN(C)c1ccc(F)cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587426976	FRUNFJZFSWDROJ-USRYEYIWSA-N	383.463	4.805	0	1	GJAF	
CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1CN(C)C	587509256	YYQARJCSEONRLV-HSZRJFAPSA-N	379.500	4.732	0	1	GJAF	
COc1ccc([C@]2(/C=C/N(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587511459	KYNSILGCDDKZSQ-ZXYASIKESA-N	377.484	4.510	0	1	GJAF	
Cc1cccc(NC(=O)C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587513611	SOZCDHKPWFDBFZ-DEOSSOPVSA-N	377.484	4.935	0	1	GJAF	
Cc1cc([C@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc(C)c1O	587531501	GVFJDWKVKIFHIQ-DEOSSOPVSA-N	394.467	4.613	0	1	GJAF	
C[C@@]1(c2ccc3ncsc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587616393	CVYMUFFFWJSJSP-KNQAVFIVSA-N	389.432	4.879	0	1	GJAF	
O=C(OCc1ccccc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587657346	YUMLESFNIXNFPF-UHFFFAOYSA-N	392.361	4.527	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Br)cc2)N1	587677604	IFPMGNOIIWJCER-FVMDXXJSSA-N	399.101	4.974	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Cl)cc2N)N1	587700628	VHOYWCWAHUFGKZ-VVVCHXIZSA-N	383.692	4.622	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3ccc(F)cc23)N1	587728075	FDFVNQPBOXWSCQ-YYSFKGJASA-N	377.232	4.832	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc(F)c1F	587860908	JHASYUKRRQIQBA-UHFFFAOYSA-N	382.288	4.544	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(C(C)C)cc1	587867570	KFJARRJGPIXJKD-UHFFFAOYSA-N	389.377	4.784	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCCc1cccs1	587869202	BYUDXYQNGDYHOQ-UHFFFAOYSA-N	395.406	4.697	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)CNc1cccc(Cl)c1C	587869606	NLBXXZWJBPCJEI-UHFFFAOYSA-N	387.842	4.802	0	1	GJAF	
COc1cccc(Cc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1	587930478	IPNBYWQNEHNVIA-UHFFFAOYSA-N	385.183	4.944	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3cc(O)cc(-c4cccc(OC)c4)c3)[nH]c2c1	587931647	CGRJABMECGXFGS-UHFFFAOYSA-N	388.423	4.788	0	1	GJAF	
CC[C@H](C)C[C@]1(c2ccccn2)c2cc(OC)ccc2CCN1CCCOC	961329280	XWMBHJYCMRDAKH-YADARESESA-N	382.548	4.665	0	1	GJAF	
CC1C[C@@H]2CC3(C[C@H]2C1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc13	963192069	YGOCPHDLNWGAAX-JKLTVITASA-N	387.829	4.609	0	1	GJAF	
O=C(O)C[C@@H](c1cc(F)cc(-c2ccccc2OC(F)(F)F)c1)c1ncco1	1772646643	CGLAALGWXAOLAX-HNNXBMFYSA-N	395.308	4.986	0	1	GJAF	
CCCn1c(C)nc2c(oc3nc(-c4ccccc4)cc(C(F)(F)F)c32)c1=O	1857637963	JPUXKZDKCOXCIW-UHFFFAOYSA-N	387.361	4.942	0	1	GJAF	
CCCCNC(=O)[C@H](C)[C@@H]1Sc2ccccc2N(Cc2ccc(C)cc2)C1=O	5022150	DHBNVBBFWBSWGO-UTKZUKDTSA-N	396.556	4.555	0	1	GJAF	
CCC(O)(CC)CCCCC12CCC(COCCC[C@H](O)CO)(CC1)CC2	82151245	IUVOQAGFEBBJGU-HWELCPFYSA-N	384.601	4.589	0	1	GJAF	
COC1CCC(c2ccc([C@H]3COC(=O)N3c3ccc4[nH]cnc4c3)cc2)CC1	116196097	VPEVIWZMPRBZME-ORWMALAUSA-N	391.471	4.933	0	1	GJAF	
Cc1ccc2c(c1)CCN(c1nc([C@@H](O)c3ccc(F)cc3)nc(C)c1C)[C@@H]2C	169296884	JEPFATACLXSXBM-VGSWGCGISA-N	391.490	4.746	0	1	GJAF	
Cc1ccc(CN2CCN([C@H](c3ccccc3)[C@@H](O)c3ccccc3)CC2)cc1	169327124	HDPKUJDMSMTHRA-FTJBHMTQSA-N	386.539	4.588	0	1	GJAF	
Cc1cc2nc(CCc3ccccc3)n(S(=O)(=O)c3ccccc3)c2cc1C	299869348	ULPRBLNMNVJKOY-UHFFFAOYSA-N	390.508	4.675	0	1	GJAF	
Oc1cccc2c1OCC(c1nc3c(Br)cc(Cl)cc3[nH]1)=C2	586907429	GLLYZWMLKLESSA-UHFFFAOYSA-N	377.625	4.617	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4c(C)cnc(Cl)c4[nH]3)ccc12	586918806	PMHGJDABPPFCIZ-UHFFFAOYSA-N	397.862	4.948	0	1	GJAF	
CS(=O)(=O)Nc1ccc(-c2nc3cc(Sc4ccccc4)ccc3[nH]2)cc1	586950220	CRKNYAFZCYOOAN-UHFFFAOYSA-N	395.509	4.753	0	1	GJAF	
COc1cc(OC)c2[nH]c(C(C)(C)Oc3ccc(Br)cc3)nc2c1	586995584	IVKWFBJSGAMDBD-UHFFFAOYSA-N	391.265	4.657	0	1	GJAF	
FC(F)(F)c1nc(Cl)nc2nc(-c3ccc(-c4nccs4)s3)[nH]c12	587023009	BWCJGTUUOMVXGN-UHFFFAOYSA-N	387.799	4.877	0	1	GJAF	
Nc1c(-c2nc3cc4cn[nH]c4cc3[nH]2)sc2cc(Br)ccc12	587031228	MGLJIJYQMSAVHX-UHFFFAOYSA-N	384.262	4.666	0	1	GJAF	
Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2ccnc(O)c2[nH]1	587121437	DKWSHTQHXQMUKO-UHFFFAOYSA-N	392.362	4.661	0	1	GJAF	
Cc1c(F)ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c12	587183284	WMMSZAWCDSSFIZ-UHFFFAOYSA-N	386.595	4.935	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587234080	WJHZVGCTEJERMU-JOYOIKCWSA-N	387.377	4.882	0	1	GJAF	
O=C1C[C@@H](c2c(Cl)cccc2N2CCOCC2)Oc2c1ccc1c2CCCC1	587510729	ZUHKLIPASKOPST-NRFANRHFSA-N	397.902	4.762	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587518719	NZRARPAYBILDGE-YVDHQXOISA-N	397.515	4.545	0	1	GJAF	
Cc1nn(C(C)(C)C)c(C)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587578678	BBVDGKCNSJHBCI-UGKGYDQZSA-N	392.455	4.663	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1ccccn1	587588481	QSLNVDXYFSQEPJ-RCZVLFRGSA-N	395.414	4.693	0	1	GJAF	
COc1cccc(F)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587719766	LUEZNCCNQWISOM-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
CCC[C@]1(c2cn(CC)nc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587758151	PZYDZQCHBGJLFX-HXPMCKFVSA-N	394.332	4.691	0	1	GJAF	
CC1CCN(CC(C)(C)[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1	587769311	OIOZCEJTYLZCHF-LIRRHRJNSA-N	397.376	4.922	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cc[nH]c2)N1	587790144	HSNSANJDVNHDRQ-XCLFUZPHSA-N	385.280	4.742	0	1	GJAF	
COc1ccc(/C=C/[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587809008	PIMYZWZWLIEXGD-MFIAOSMPSA-N	376.269	4.886	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cc(Br)ccn1	587861196	MSOILPPCQWHXIN-UHFFFAOYSA-N	398.182	4.724	0	1	GJAF	
COc1cccc(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)c1C	587862207	HPJRXLGCFNIDNZ-UHFFFAOYSA-N	390.361	4.583	0	1	GJAF	
Oc1cc(-c2ccc(Cl)cc2)c(O)n1NCc1ccccc1Br	587939936	HCWKZCNDLFCGNF-UHFFFAOYSA-N	393.668	4.726	0	1	GJAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2cc[nH]c(=N)c2[nH]1	587948418	BTINTLBKUQAXID-ZRGWGRIASA-N	392.503	4.655	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C)[C@@H](C)C2	1857758861	FUUOCDIXZBYQDA-OKHZJLECSA-N	386.488	4.690	0	1	GJAF	
COc1cc(C(=O)c2c[nH]c3c(-c4ccco4)cccc23)cc(OC)c1OC	1857771577	IHGGAMVENHTXJR-UHFFFAOYSA-N	377.396	4.685	0	1	GJAF	
COc1cccc2c1-c1ccc3c(c1[C@@H](CC(=O)N(C)C)O2)C(C)=CC(C)(C)N3	13470764	GWHOLYNFWRVFLD-LJQANCHMSA-N	392.499	4.881	0	1	GJAF	
CCN1CCN(C(C)C)[C@H]2CCn3c(c(C)c4cc(Br)ccc43)[C@@H]21	40488528	SJMMYDKOSBAHKK-AZUAARDMSA-N	390.369	4.572	0	1	GJAF	
CCC(C)(C)N[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C[C@@H]1O	40956042	ASZAWYFXEZJPEF-BVNCSNDHSA-N	377.613	4.508	0	1	GJAF	
CC[C@H](COC)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ccnc21	84689508	ZXVYJALWEMWQCF-CYBMUJFWSA-N	392.286	4.671	0	1	GJAF	
COc1c(-c2ccc3cc(C)cc(OC)c3c2O)ccc2c1[C@@H](C)N[C@H](C)[C@@H]2O	85647809	ZOHFADSZDMVMQC-SOHPYSCWSA-N	393.483	4.624	0	1	GJAF	biogenic,in-vitro
C[C@@H](CN1CC[C@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C)OCc1ccccc1	100919917	UDESXJATSXUHTE-XYURVEJXSA-N	379.544	4.912	0	1	GJAF	
COCCNCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1	145498187	ZZOQGPOKTOYNRU-HXUWFJFHSA-N	396.512	4.738	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc(CCc4cccc(O)c4)[nH]c3c2)cc1	586896090	JQWNVMUHUCKMAM-UHFFFAOYSA-N	388.423	4.633	0	1	GJAF	
Clc1ccc(Br)cc1-c1nc2c(Br)ccnc2[nH]1	586980484	SOJHMRKTERTJEP-UHFFFAOYSA-N	387.462	4.803	0	1	GJAF	
CCCCc1nc2ccc(O)c3c2c(c1CCCC(=O)O)-c1ccccc1C3=O	586990894	NXWCNJJJGPYRMP-UHFFFAOYSA-N	389.451	4.902	0	1	GJAF	
Oc1cccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c12	586999566	BFMYZNKWEWOELC-UHFFFAOYSA-N	395.260	4.705	0	1	GJAF	
N=c1[nH]c(-c2cccc(-c3nc4ccc(C(=O)c5ccccc5)cc4[nH]3)c2)cs1	587020705	DCHKFKQNJFCNSS-UHFFFAOYSA-N	396.475	4.997	0	1	GJAF	
Oc1nc(S)nc2[nH]c(-c3ccc(-c4cc(Cl)ccc4Cl)o3)nc12	587050342	IXESQISHSKACKU-UHFFFAOYSA-N	379.228	4.581	0	1	GJAF	
Cc1ccc(-c2cc(-c3nc4cc(=N)[nH]cc4[nH]3)c3cccc(Cl)c3n2)o1	587083316	NXTNRVFEPVJEBG-UHFFFAOYSA-N	375.819	4.807	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cccc(N4CCOCC4)c3)nc3cccc1c23	587105518	CDTPOPQRLMHPBR-UHFFFAOYSA-N	392.458	4.950	0	1	GJAF	
COc1cc(O)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1OC	587105984	CYVZXLBTFQFMAI-UHFFFAOYSA-N	383.403	4.836	0	1	GJAF	
Cc1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1	587169964	GQMRZJNATZXTGT-UHFFFAOYSA-N	387.461	4.540	0	1	GJAF	
Cc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O	587346874	AKVNATVTOGEKLQ-GMAHTHKFSA-N	378.399	4.820	0	1	GJAF	
COc1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587351455	MVHXMWBDWCMTHI-FYYLOGMGSA-N	378.399	4.814	0	1	GJAF	
CCOc1ccc2cc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c(Cl)nc2c1	587379417	IIDBKOLIUZJJEG-IBGZPJMESA-N	382.847	4.884	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)cc1O)CC2=O	587459838	ZADSATLBLAHWDI-QGZVFWFLSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(C(=O)C(F)(F)F)cc1)CC2=O	587460437	IOHSWIJUUIPPBA-KRWDZBQOSA-N	378.346	4.796	0	1	GJAF	
C[C@@]1(c2ccc(N3CCCC3)nc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587510024	UEWXVORLCBPLRQ-QHCPKHFHSA-N	380.463	4.580	0	1	GJAF	
COc1ccc([C@@]2(C[C@H](C)C(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587521815	CTJZQBMYOJATSQ-IZHWHUGBSA-N	394.467	4.546	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C(F)(F)F)cn1	587553647	GDYBTILTYAKKEE-LPHOPBHVSA-N	387.313	4.509	0	1	GJAF	
C[C@@H]1Cc2cc(F)ccc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587568544	DYTIXVXSYPEDIS-ZGIXAACCSA-N	376.383	4.581	0	1	GJAF	
C[C@@]1(c2ccc3ccccc3n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587587264	NHHLCCWNNXMNDH-URXFXBBRSA-N	383.403	4.817	0	1	GJAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1cc(F)c(F)c(F)c1	587655827	RNBQZOLISVNGNC-UHFFFAOYSA-N	388.295	4.748	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(CN(C)C)cs2)N1	587846459	HNUFFSGQUALOTN-VOJFVSQTSA-N	397.357	4.509	0	1	GJAF	
CC(C)c1nc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cs1	587855002	VCHYVUIREWPXOL-BTDLBPIBSA-N	383.330	4.966	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1csc(C(C)C)c1	587869835	STGLMUVWWXAEDU-UHFFFAOYSA-N	395.406	4.846	0	1	GJAF	
COc1ccc(C[C@@H](C)c2nc3ccc(Br)c(F)c3[nH]2)cc1OC	587926732	OHSADMJALJZENL-SNVBAGLBSA-N	393.256	4.828	0	1	GJAF	
COc1ccc(C2(c3nc4cc(F)cc(C(=O)O)c4[nH]3)CC3(CCC3)C2)cc1	587935478	LUPSTFOFWZSLDU-UHFFFAOYSA-N	380.419	4.659	0	1	GJAF	
Cc1ccc(NC(=O)CCCNC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1	653779435	CQKCROLAMFAXCS-IBGZPJMESA-N	380.532	4.832	0	1	GJAF	
CCC[C@@H](C)[C@@]1(c2ncco2)NC2(CC2)Cc2ccc(Br)cc21	961612211	FIKUPUXIDHLZSG-BFUOFWGJSA-N	375.310	4.795	0	1	GJAF	
O=C(O)[C@@]1(Cc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2C[C@@H]2CCCN21	963110114	QLBPNUNUBDNFFS-MGPUTAFESA-N	394.273	4.676	0	1	GJAF	
CCCN1[C@H](c2cc(=O)c(OCc3ccccc3)co2)c2ccccc2C[C@H]1C	963242353	PICCEWGYJVPBDI-CJAUYULYSA-N	389.495	4.965	0	1	GJAF	
Cc1nc2ccccc2n1CCCCCC(=O)Nc1ccc(O)c2ncccc12	1857557973	NCYPGQPWJXZKOX-UHFFFAOYSA-N	388.471	4.798	0	1	GJAF	
CS(=O)(=O)c1ccc(C(CCCO)=C(c2ccccc2)c2ccccc2)cc1	1857578818	UTJHBKNMVJTZMY-UHFFFAOYSA-N	392.520	4.822	0	1	GJAF	
CC(C)C[C@@H](C(=O)O)N1C(=O)S/C(=C\c2ccc(C(C)(C)C)cc2)C1=O	1857646119	INSWWZYXYNDVSP-CNYBTUBUSA-N	375.490	4.520	0	1	GJAF	
C[C@@]1(Oc2cccnc2Cl)CCN(Cc2ccc(OC(F)(F)F)cc2)C1	61904978	DLLCHBDVOVTJCL-QGZVFWFLSA-N	386.801	4.677	0	3	GJAF	
Cc1cc(=O)oc2cc(CN3C(=O)[C@@H](n4c(C)ccc4C)c4ccccc43)ccc12	206030677	WLIYYUGACSJJEX-DEOSSOPVSA-N	398.462	4.656	0	3	GJAF	
Fc1ccc2[nH]cc(CCN3CCC4(CC3)CCN(Cc3ccccc3)C4)c2c1	13743416	INONWLYRSOMOJD-UHFFFAOYSA-N	391.534	4.838	0	1	GJAF	
COc1cc(-c2c(C)c(C)cc3c(OC)c(O)c(OC)cc23)cc(OC)c1O	14435078	NBOWNYPCCMRIJM-UHFFFAOYSA-N	384.428	4.569	0	1	GJAF	biogenic
COc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1OC	43072071	LPIMYXVAEGCNPJ-UHFFFAOYSA-N	393.472	4.573	0	1	GJAF	
Cn1cc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cn1	45202551	WAJGXAJDYIYWQW-UHFFFAOYSA-N	389.543	4.828	0	1	GJAF	
O=C(O)CC1CCN([C@H]2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1	64454022	XNPQDIOALLTRKK-OZXSUGGESA-N	389.539	4.811	0	1	GJAF	
CCCC[C@@H]1CCCCCCc2[nH]c(/C=c3\[nH]/c(=C4\C=CC=N4)cc3OC)cc21	100306214	GLQYXCDRQWZZRN-DCFSYGOKSA-N	391.559	4.709	0	1	GJAF	in-vitro
Cc1ccc(Nn2c(SCC(=O)c3ccc(F)c(F)c3)nc(C)c2C)cc1	103243293	JNXLWYYLLNRGMZ-UHFFFAOYSA-N	387.455	4.937	0	1	GJAF	
CC(C)(O)c1cccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1	139331177	LLZPLGOTCXOVPN-UHFFFAOYSA-N	396.494	4.523	0	1	GJAF	
COc1ccc(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cc1	205651426	NUMKGLGZFKJONS-UHFFFAOYSA-N	386.426	4.739	0	1	GJAF	
Cn1nc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1C(F)(F)F	586985816	GNCRGOLBMGPQQT-UHFFFAOYSA-N	395.340	4.571	0	1	GJAF	
C[C@H](O)c1ncc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)s1	587022428	QOULNPGJYVWTIN-YFKPBYRVSA-N	392.200	4.521	0	1	GJAF	
O=C(O)c1cc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc2cc1F	587083123	HHMSUJQMQGSWBE-UHFFFAOYSA-N	376.174	4.922	0	1	GJAF	
CCOC(=O)c1ccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1	587134399	KXWNURFKOZTKAF-XQRVVYSFSA-N	382.288	4.606	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c(/C=C\c3ccc(F)cc3F)nc2c1	587151392	YYWDTRFNIKGMSO-HYXAFXHYSA-N	393.187	4.561	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(-c3cccc4ccccc34)nc1)O2	587392976	ACXNKQLVJYZCGS-JOCHJYFZSA-N	381.435	4.894	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cc(Cl)c(N)c(C(F)(F)F)c1)[C@@H](C2)C3=O	587421818	RTWDLASDCCGLEE-KPZWWZAWSA-N	397.780	4.612	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(Cc3ccccn3)c1C)CC2=O	587471461	QZCXWQWKHLSKSJ-QHCPKHFHSA-N	390.483	4.913	0	1	GJAF	
Cc1cc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)ncc1Br	587495993	HIQXOUPVRHVZEY-FQEVSTJZSA-N	386.289	4.912	0	1	GJAF	
CCOC(=O)C[C@@]1(Cc2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587507295	VPSYGMKNUYJIKR-XMMPIXPASA-N	396.458	4.604	0	1	GJAF	
O=C1C[C@]2(CC[C@@H]3CN(Cc4ccccc4)C[C@H]32)Oc2c1ccc1c2CCCC1	587518107	AVLXCSOVRHQGMA-WIOYSNFSSA-N	387.523	4.811	0	1	GJAF	
COc1ccc2c(c1OC)CCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587523573	KHPQGFNVNFSHSB-DEOSSOPVSA-N	378.468	4.780	0	1	GJAF	
C[C@@]1(c2ccnc(C(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587552469	AEABRISNLHSPLV-UTKZUKDTSA-N	383.350	4.602	0	1	GJAF	
C[C@@]1(c2cc3cc(F)ccc3[nH]2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567796	FIQLRHZPDUAVBH-OFNKIYASSA-N	389.382	4.890	0	1	GJAF	
COc1ccc(C)cc1C(=O)CCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587788096	VMBHZNVJEKRZDE-UHFFFAOYSA-N	380.341	4.853	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(-c3ccccc3)no2)N1	587791086	FJJUBHRQOFCANI-WLRWDXFRSA-N	387.252	4.867	0	1	GJAF	
Cc1ccc2c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(O)[nH]c2c1	587803352	PNPSZSQZDOTXSF-MLCYQJTMSA-N	389.268	4.707	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C(=O)C3CC3)c2)N1	587815863	QTPFWWNIYIAJCB-JEOXALJRSA-N	388.280	4.805	0	1	GJAF	
Fc1ccccc1[C@]1(c2ncco2)NC2(CC2)Cc2ccc(Br)cc21	961326076	QXHYRTPTSPFISW-FQEVSTJZSA-N	399.263	4.546	0	1	GJAF	
COc1ccc2c(c1OC)[C@@]1(c3ccccc3-c3cc(F)ccc31)N(C)[C@H](C)C2	962624159	DRHPDITYANQHBG-BZQUYTCOSA-N	389.470	4.992	0	1	GJAF	
COCC[C@]1(c2ccc(F)cc2)c2cccc(F)c2CCN1[C@H]1CCSC1	962717528	VBHLHSNMRWDOAP-AVRDEDQJSA-N	389.511	4.609	0	1	GJAF	
O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2cccc(-c3ccc(F)cc3)c2)N1	963226592	FEYRZDAOIIDUPH-RPWUZVMVSA-N	398.437	4.729	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1ccn(-c2ccc(C)cc2C)c1	963638731	UPUFWUUARGONKX-MZNJEOGPSA-N	376.500	4.735	0	1	GJAF	
NCCCNCc1c(-c2ccc(-c3ccccc3)cc2)oc2ccccc2c1=O	1857537744	LDTUOCVQPLIZRU-UHFFFAOYSA-N	384.479	4.565	0	1	GJAF	
CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1cccc(F)c1	1857618326	LWBCCENYDJMKRN-XYOKQWHBSA-N	382.431	4.970	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCCCOC	4214024	FBBZXOBUHROPFR-FGZHOGPDSA-N	388.552	4.977	0	1	GJAF	
CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2cccc(OC)c2C1	6745515	RGINBKVNVZEJNN-IBGZPJMESA-N	396.506	4.964	0	1	GJAF	in-vitro
COc1c(O)c(C(C)=O)c(OCc2cccc(OC(F)(F)F)c2)c2ccoc12	13682292	IZHNWRPUOUNYOL-UHFFFAOYSA-N	396.317	4.827	0	1	GJAF	
Nc1cccc(Nc2ncnc3c2ncn3CCc2ccc3ccccc3c2)c1	40394292	URCOOOBNVYKCBT-UHFFFAOYSA-N	380.455	4.548	0	1	GJAF	
O=C1C(=O)N(Cc2cccc(-c3ccccc3)c2)c2ccc(OC(F)(F)F)cc21	64549378	GPBZLEXVVBIYGF-UHFFFAOYSA-N	397.352	4.982	0	1	GJAF	
O=C(O)CC1=C/C(=C\c2ccc([S@](=O)C(F)(F)F)cc2)c2ccc(F)cc21	84726125	UAAIYTOBHJSPBE-LDOPOZNOSA-N	396.361	4.865	0	1	GJAF	
COc1ccc2[nH]c([C@H]3C(=O)Nc4ccc(OC(F)(F)F)cc43)c(N=O)c2c1	169723380	DBZWYRQEPHBYDA-AWEZNQCLSA-N	391.305	4.557	0	1	GJAF	
COc1cc(OC)cc(Oc2cc(NC[C@H]3CC[C@H]4C[C@H]3C4(C)C)ncn2)c1	299876119	FCLJXJPLVQISHI-ZRGWGRIASA-N	383.492	4.770	0	1	GJAF	
Cc1ccc(-c2nnc(SCc3nc4ccc5ncccc5c4[nH]3)n2C)cc1	586965935	WTLNBBMFUPXKSR-UHFFFAOYSA-N	386.484	4.507	0	1	GJAF	
Cc1cc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c2cc1C	586999581	ACLHAUZZYSIANE-HNNXBMFYSA-N	383.293	4.666	0	1	GJAF	
Brc1c(OCc2nc3cc4cn[nH]c4cc3[nH]2)ccc2ccccc12	587000531	HPMHJNIGIXPQEV-UHFFFAOYSA-N	393.244	4.934	0	1	GJAF	
O=C(O)c1ccc(-c2cc(-c3nc4cncc(Cl)c4[nH]3)ccc2F)cc1F	587138417	HXDSUHCLLRCWAL-UHFFFAOYSA-N	385.757	4.922	0	1	GJAF	
Cc1cc2nc(-c3ccc(NC(=O)Cc4ccccc4C)cc3O)[nH]c2cc1F	587240143	FZHCLIZOMNYCEN-UHFFFAOYSA-N	389.430	4.873	0	1	GJAF	
COc1ccc(O)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348013	GDRPAFQTDZXLRT-JTHBVZDNSA-N	394.398	4.520	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(F)cc1)(c1ccccn1)CC2=O	587467299	QMQHVVGRYHYCCY-HSZRJFAPSA-N	377.415	4.788	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCc1ccccc1)([C@@H]1CCCNC1)CC2=O	587479856	DBEPAPRKRZZVGU-CLOONOSVSA-N	393.527	4.681	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1coc3c(C)cc(C)cc3c1=O)CC2=O	587492604	RHZAAGAWDZPUAA-HXUWFJFHSA-N	378.424	4.774	0	1	GJAF	
CCOc1ccc([C@@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587527823	YWLSRVDBNMTNKN-XMMPIXPASA-N	394.467	4.690	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OCC(F)F)c1	587557715	SNKRFPUDRHEYOF-SIKLNZKXSA-N	398.361	4.739	0	1	GJAF	
C[C@@H]1Cc2cc(F)ccc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587568543	DYTIXVXSYPEDIS-QPTLAOIZSA-N	376.383	4.581	0	1	GJAF	
CC1(C)Cc2occc2[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587614277	BSWQRLNDQVMMIP-WMZHIEFXSA-N	376.408	4.815	0	1	GJAF	
COC(=O)C(=O)c1c(-c2ccc(OC(F)F)cc2)[nH]c2cc(Cl)c(F)cc12	587629505	SLAKZUVLDXVGRV-UHFFFAOYSA-N	397.736	4.585	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cccnc3)o2)N1	587780069	YCFVOMMBYMLMAU-JEOXALJRSA-N	387.252	4.867	0	1	GJAF	
COc1cccc2cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)oc12	587834176	QTECRLIVJKSOLL-MLCYQJTMSA-N	390.252	4.967	0	1	GJAF	
Clc1cn(-c2ccc3c(c2)CCc2cnn(Cc4ccccc4)c2N3)cn1	653710260	IFSJVGUTBRAZHA-UHFFFAOYSA-N	375.863	4.613	0	1	GJAF	
O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(-c3ccccc3)ccc21	653811128	RVLZFTAIRKRWIW-UHFFFAOYSA-N	386.451	4.842	0	1	GJAF	
C[C@]1(C(=O)c2cccc(C(F)(F)F)c2)c2ccc(F)cc2C[C@@H]2CCCN21	963112521	PWAALRHXUQDGAZ-FXAWDEMLSA-N	377.381	4.963	0	1	GJAF	
CC(C)(C)OC(=O)Nc1ccc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)cn1	963114911	YBXOGIZUEYXNKI-KRWDZBQOSA-N	394.302	4.971	0	1	GJAF	
CC(C)CCN1C(=O)[C@]2(NCCc3cc(Cl)ccc32)c2cc(Cl)ccc21	963390854	NPWQNOFKWQQGHQ-OAQYLSRUSA-N	389.326	4.775	0	1	GJAF	
CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3ccccc3)CC2)[C@H]1c1ccccc1	1772629706	AYWLEGTUXRINBE-ACRUOGEOSA-N	392.499	4.700	0	1	GJAF	
CCOc1cc(Cl)c([C@@H](C)NC(=O)c2cccc(OC)c2)cc1OCC	668051	ZWACZQHGJUMQPG-CYBMUJFWSA-N	377.868	4.637	0	1	GJAF	
CCOc1ccccc1-c1onc(-c2ccc(OC)cc2)c1C(=O)NCC(C)C	774415	TZULLSKSCZUOMG-UHFFFAOYSA-N	394.471	4.802	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	27725674	JWZBXKZZDYMDCJ-IQGLUORYSA-N	390.564	4.686	0	1	GJAF	
CC/C(=C\C=C\C(=O)N[C@H](C)CCCc1cccnc1)c1ccc(OC)cc1	29483151	GMPSNLDXAQIXBD-PGAGZYBASA-N	378.516	4.967	0	1	GJAF	
NC(=O)c1ccc2nc(-c3ccc(Oc4ccc(Cl)c(F)c4)cc3)[nH]c2c1	34291446	WFJNFYDWAZXCIJ-UHFFFAOYSA-N	381.794	4.914	0	1	GJAF	
COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)n1ccnc1	40896010	GKWLLLGHRAPCSY-LJQANCHMSA-N	394.272	4.840	0	1	GJAF	
Nc1ccccc1-c1nn2c(COc3ccc(-c4ccccc4)cc3)nnc2s1	40943741	LPCWNYBCYAPWIS-UHFFFAOYSA-N	399.479	4.681	0	1	GJAF	
CCO[P@@]1(=O)OC(c2ccccc2)=C(Br)c2ccc(OC)cc21	49049555	XISJCURRTZSDSU-HSZRJFAPSA-N	395.189	4.801	0	1	GJAF	
COc1ccccc1CN1CC[C@@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1	51076739	AKQAEKYPGHBDNS-CQSZACIVSA-N	375.394	4.580	0	1	GJAF	biogenic
Nc1ncnc2c1N=C1c3ccccc3CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2	53242962	JWKUYYITOSCAPW-SJORKVTESA-N	375.863	4.562	0	1	GJAF	
CC(C)(C)C(=O)N1c2ccccc2C[C@@H]1C(=O)Nc1ccc(C(F)(F)F)cc1	58506639	QGVIKUDGFJTXPE-QGZVFWFLSA-N	390.405	4.648	0	1	GJAF	
Cc1ccc2c(c1)CCN(c1nc([C@H](O)c3ccc(F)cc3)nc(C)c1C)[C@@H]2C	64540249	JEPFATACLXSXBM-VGOFRKELSA-N	391.490	4.746	0	1	GJAF	
CC(C)c1ccc(-n2ncc(Cl)c(Oc3cccc(N(C)C)c3)c2=O)cc1	66165912	BUWZOXLHDODWGZ-UHFFFAOYSA-N	383.879	4.868	0	1	GJAF	
O[C@H](c1ccccc1)c1nnc(Nc2ccc(OCc3ccccc3)cc2)s1	82078281	PLRLWHLTXUUUOM-HXUWFJFHSA-N	389.480	4.942	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2cccc(C)c2)n1	82146994	FHDNYLSZHZFXFR-FGTMMUONSA-N	380.536	4.781	0	1	GJAF	
COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1	95560592	CVBXDQFVFYFZFP-UHFFFAOYSA-N	396.752	4.706	0	1	GJAF	
O=c1[nH]nc(-c2cc3c(s2)-c2ccccc2OCC3)n1-c1ccccc1Cl	95581016	VLELMFMUCAYCRP-UHFFFAOYSA-N	395.871	4.544	0	1	GJAF	
Fc1ccc(CCOc2cncc3ncc(-c4ccc(Cl)cc4)n23)cc1F	103303109	MQHQNFQVEXYAMO-UHFFFAOYSA-N	385.801	4.949	0	1	GJAF	
CC1(C)CC2=Nc3nc(-c4ccccc4)nn3[C@@H](c3ccc(O)cc3)C2=C(O)C1	104036632	MOJFECDPGFVSEQ-FQEVSTJZSA-N	386.455	4.958	0	1	GJAF	
CN(CC[C@H](O)c1ccc(Cl)c(Cl)c1)C[C@H]1C[C@@H]1C(=O)c1ccccc1	138547081	BNIIWEQXYQOKPL-UWVAXJGDSA-N	392.326	4.868	0	1	GJAF	
[C-]#[N+]c1ccc(N2C(=O)N(c3ccc(O)cc3)C(C)(C)C2=O)cc1C(F)(F)F	167651529	DLAXFYNJYYARRW-UHFFFAOYSA-N	389.333	4.714	0	1	GJAF	
COc1ccc(Sc2c(OC)cc(N[C@@H](C)CCCN)c3ncccc23)cc1	169317156	RQJFYQAPIGLLHS-HNNXBMFYSA-N	397.544	4.943	0	1	GJAF	
C[C@H]1C[C@H](C)CN([C@@H](C(=O)NC2CCCCC2)c2ccnc3ccccc23)C1	195390384	IKYYEXASTCICNS-IUKKYPGJSA-N	379.548	4.703	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c(CSCc3ccsc3)nc2c1	587026345	LAGZNIRRYJZXFQ-UHFFFAOYSA-N	397.319	4.607	0	1	GJAF	
CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(CO)cc2[nH]1	587035168	PIKRSPZZTYFWHX-MRXNPFEDSA-N	379.485	4.541	0	1	GJAF	
CC(=O)c1ccc(-c2cc(-c3nc4c(S)nc(S)nc4[nH]3)ccc2F)cc1	587139822	YULNKZKJGOHDMJ-UHFFFAOYSA-N	396.472	4.606	0	1	GJAF	
Nc1ccc(-c2ccc3nc(-c4ccc(Br)cc4F)[nH]c3c2)cc1N	587142451	ARYQZMOLIHFTIY-UHFFFAOYSA-N	397.251	4.963	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(Cl)c(Cl)nc2[nH]1)C(C)(C)C	587203713	HETLOGNJNQYYOY-NSHDSACASA-N	387.311	4.747	0	1	GJAF	
Cc1c(C(=O)O)oc2c1-c1nc3cccc4c3c(c1CC2)-c1ccccc1C4=O	587207739	XALKPFLTBFMRSI-UHFFFAOYSA-N	381.387	4.811	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(-c3cccc(NC(=O)CC(C)(C)C)c3)[nH]c2c1	587242122	NEHUPVCQWSTNPQ-UHFFFAOYSA-N	393.487	4.710	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccn1-c1ccccc1C(F)(F)F)[C@@H](C2)C3=O	587420346	KKDCFYKYSSCLTD-QKKBWIMNSA-N	399.368	4.993	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(F)c(OCc4ccccc4)c1)[C@@H](C2)C3=O	587423021	HXJNOSJHZOATNY-UUOWRZLLSA-N	390.410	4.902	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccccc1NC(=O)OC(C)(C)C)[C@@H](C2)C3=O	587433656	STUHVXLTUXAVQP-QMHKHESXSA-N	395.455	4.705	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1sccc1NC(=O)OC(C)(C)C)[C@@H](C2)C3=O	587453248	QXGSGKUHGNQDSN-SJCJKPOMSA-N	387.457	4.592	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CC)(c1cc(F)c(OC)c(F)c1)CC2=O	587465325	HJXXZXVUSKBZGL-OAQYLSRUSA-N	376.399	4.902	0	1	GJAF	
C[C@]1(CC(=O)Nc2ccc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587501273	BBJUWQBEBGIPHF-JOCHJYFZSA-N	385.410	4.596	0	1	GJAF	
Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccnc12	587587300	NLXNWLLEDMLYHJ-GBXCKJPGSA-N	383.403	4.952	0	1	GJAF	
COc1cccc2c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c12	587591763	WWVYIPRGKFJZRF-XXBNENTESA-N	387.391	4.585	0	1	GJAF	
CCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F	587725654	QYNCOPUUNRFRRX-XTZNXHDOSA-N	382.248	4.750	0	1	GJAF	
Cc1cc(F)cc2c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)n[nH]c12	587733161	NOALLNALEPFUFK-HUTHGQBESA-N	392.247	4.536	0	1	GJAF	
CC1CCN(CC(C)(C)[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1	587768240	LZCMFOAJMUAYCA-KUHUBIRLSA-N	397.376	4.922	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc3ccsc3c2)N1	587859685	YHGVNPVJHLREDM-XLFHBGCDSA-N	377.282	4.822	0	1	GJAF	
CCN(CC)CCCCCCCCOc1ccc(/C=C/C(=O)O)cc1OC	1772579819	MTLAAHSBOUTZHH-FYWRMAATSA-N	377.525	4.854	0	1	GJAF	
COc1cc(/C=C/c2cc(OC)c(Br)c(OC)c2)cc(OC)c1	1857602195	IIOPANNJPQDPCO-AATRIKPKSA-N	379.250	4.654	0	1	GJAF	
C[C@@H](NC(=O)[C@H](NC(=S)Nc1ccccc1)c1ccccc1)c1ccccc1	1857643616	CIGUHDQZTOIHDR-DYESRHJHSA-N	389.524	4.592	0	1	GJAF	
COc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(F)c(Cl)c4)ccc32)cc1	1857771765	JNWCIWDOWAVNEX-UHFFFAOYSA-N	395.817	4.884	0	1	GJAF	
CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OCCc2ccccc2)c1	2356367841	IUXIVWAZIOGQEH-NRFANRHFSA-N	384.516	4.847	0	1	GJAF	
CC[C@@H](CO)Oc1cc(NCc2cc(C)cc(C)c2)c2ncn(C(C)C)c2c1	61948982	HTPGJZWIMNLUFA-IBGZPJMESA-N	381.520	4.996	0	3	GJAF	
C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(OCc2ccccc2)cc1	591052	ZSGWAXUJSNQKLZ-WZONZLPQSA-N	390.483	4.851	0	1	GJAF	
COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NC2CCCCC2)c(OC)c1	777188	NZHLJTJHLCJRMJ-UHFFFAOYSA-N	386.492	4.719	0	1	GJAF	
Cc1ccsc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C	3778931	LDRYKGXVXNQQTQ-MRXNPFEDSA-N	391.558	4.629	0	1	GJAF	
COc1ccc2c(c1)OC[C@@H]1c3cc(O)c(OCc4ccccc4)cc3O[C@@H]21	6484857	PDTQQLCWYVFMQN-JPYJTQIMSA-N	376.408	4.590	0	1	GJAF	
O=C1Nc2ccccc2[C@@H](c2ccccc2)N1C1CCN(Cc2ccoc2)CC1	28568064	IVKNLZSKZHRHJH-HSZRJFAPSA-N	387.483	4.881	0	1	GJAF	
O=c1ccn(-c2ccc(-c3ccnc(Nc4ccc5ncsc5c4)n3)cc2)cc1	29044767	SRPUKECVTBEKNN-UHFFFAOYSA-N	397.463	4.648	0	1	GJAF	
COc1ccc(C)cc1NC(=O)OC1C[C@@H]2CCC[C@H](C1)N2Cc1ccncc1	40934136	VIZGKVVZVPZTDJ-YOFSQIOKSA-N	395.503	4.533	0	1	GJAF	
CNC(=O)C(C)(C)[C@@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1	72118085	USSPWQGMEIGGND-JOCHJYFZSA-N	399.498	4.537	0	1	GJAF	
O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ccc(CN2CCCC2)cc1	95584473	YUXNQCGWTHODOD-UHFFFAOYSA-N	384.523	4.808	0	1	GJAF	
O=C(C[C@@H]1COCC[C@H]1NCC1CC1)c1ccc(C(F)(F)F)cc1C1CC1	96170647	NALXBLMLUPLKJW-DNVCBOLYSA-N	381.438	4.560	0	1	GJAF	
Cc1cc(Nc2cc(C(C)C)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1	138574329	WUZKQYLYKZSUOA-UHFFFAOYSA-N	389.463	4.642	0	1	GJAF	
CC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCNC2	142979356	GFJGPTISOSVQPF-UHFFFAOYSA-N	397.447	4.648	0	1	GJAF	
COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)cc1	167145310	MUYUCUMUFOGWMY-DEOSSOPVSA-N	382.463	4.964	0	1	GJAF	
CCN(CC)CCNc1nc(C(Cl)(Cl)Cl)nc2cc(Cl)ccc12	169332722	IXKBDSOJWCWJJU-UHFFFAOYSA-N	396.149	4.864	0	1	GJAF	
O=C1C[C@@H](Sc2ccccc2)N1C(=O)NC1c2ccccc2-c2ccccc21	299868833	SKZQIRLPDWLUKL-OAQYLSRUSA-N	386.476	4.817	0	1	GJAF	
O=C1CCC[C@@H](c2nc3c(Br)ccc(Br)c3[nH]2)CC1	586885209	YNLMXPYOCQBCNX-MRVPVSSYSA-N	386.087	4.705	0	1	GJAF	
COc1cc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2cc1Cl	587002894	HUURWVBCUWIXAP-UHFFFAOYSA-N	377.629	4.531	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc(-c4ncccc4Cl)[nH]c3c2)cc1	587065174	LECDZRJEHIJNFJ-UHFFFAOYSA-N	379.803	4.857	0	1	GJAF	
C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2c(Br)ccnc2[nH]1	587070762	WRXQQBKMAFWVKM-VIFPVBQESA-N	378.657	4.750	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)nc12	587170814	FGNARTLKARVUTM-UHFFFAOYSA-N	386.789	4.515	0	1	GJAF	
COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(F)c1	587335972	RXPNLNQCLJKXHF-JTHBVZDNSA-N	396.389	4.953	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1OCCN1CCCC[C@@H]1C)O2	587396414	SBEHIGQNOCYUHX-GAJHUEQPSA-N	394.515	4.537	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cnc(Cl)cc1Br)CC2=O	587457767	MOEUGWXMOPATGE-HNNXBMFYSA-N	396.668	4.862	0	1	GJAF	
COc1ccccc1C1CC2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587600586	OMTIYFQNJFMDLL-KGNSGPCRSA-N	388.419	4.679	0	1	GJAF	
COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1SC	587610821	DYPRAIBDMUYOCN-SIKLNZKXSA-N	394.448	4.826	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(Br)CCC2)N1	587683209	OESFVERTIWQNPV-VFZGTOFNSA-N	389.106	4.780	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3ccc(F)cc23)N1	587728073	FDFVNQPBOXWSCQ-NIVTXAMTSA-N	377.232	4.832	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnn2C2CCCC2)N1	587758716	JBYNEOMZAIKJGY-BBATYDOGSA-N	378.289	4.523	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cnccn3)cc2)N1	587771662	CESRTUWVBMHCRG-ODXCJYRJSA-N	398.279	4.669	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C	587807118	LMINDIGXFPNQFE-BLVKFPJESA-N	378.285	4.837	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1Cc1ccccc1Br	587869602	NJUCGZUETPUUIG-UHFFFAOYSA-N	375.241	4.899	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ncc2c(n1)-c1ccccc1CC2	587872534	ZSKCWQJVGXOWAY-UHFFFAOYSA-N	386.430	4.633	0	1	GJAF	
CCCCNS(=O)(=O)c1ccc2nc(/C=C(/C)CCC=C(C)C)[nH]c2c1	587966685	DTWORMKZOCCWFE-SSZFMOIBSA-N	375.538	4.791	0	1	GJAF	
COc1ccc(-n2ncc([C@H]3c4cc(OC)ccc4CCN3C(C)C)c2C)cc1	962090717	MITPFDPFNXBVHX-XMMPIXPASA-N	391.515	4.554	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@](C)(c3ccc(Oc4ccccc4)cc3)c3cccc1c32	963022629	HGAPVXAZBLQRTN-SSOJOUAXSA-N	384.479	4.796	0	1	GJAF	
O[C@](Cn1ccnc1)(c1ccc(-c2ccncc2)cc1)c1ccccc1Cl	26935177	UYECFCAPMQOQQC-JOCHJYFZSA-N	375.859	4.535	0	1	GJAF	
CCCCCNC(=O)[C@@H]1CCCN1c1nc(-c2cc3ccccc3o2)cs1	82195545	ZAVAFLCSZYGCJD-KRWDZBQOSA-N	383.517	4.832	0	1	GJAF	
CCCCN1C[C@@H]2CC[C@H](OCc3ccccc3)[C@@H]1CN2Cc1ccccc1	101125574	BAWRLAUIQOALAY-SDHOMARFSA-N	378.560	4.721	0	1	GJAF	
O=C(Nc1ccc(N2CCc3ccncc3C2)cc1)c1cccc(C(F)(F)F)c1	169710113	GPILFGJABMRGLK-UHFFFAOYSA-N	397.400	4.915	0	1	GJAF	
COc1ccc(-c2nc(NC(=O)Nc3ccccc3)n(-c3ccccc3)n2)cc1	299840962	XAQACPJSCZIIRK-UHFFFAOYSA-N	385.427	4.587	0	1	GJAF	
Cc1cc(NC(=O)Nc2cccc(Cl)c2)ccc1NC(=O)c1cnoc1C	473247736	GNBXALXFAOBYBO-UHFFFAOYSA-N	384.823	4.841	0	1	GJAF	
O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3cc(C(F)(F)F)cc(Br)c3[nH]1)C2	586885603	NAGYAFFPFLIHGL-GUBZILKMSA-N	399.210	4.983	0	1	GJAF	
CC[C@@H]1OCCC[C@H]1c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1	586914099	UJXWMULBDVBAPM-PBHICJAKSA-N	397.450	4.905	0	1	GJAF	
Cc1c(F)ccc2nc(-c3csc(=Nc4cccc5ncccc45)[nH]3)[nH]c12	587016615	DBWQKSIKZWFFAO-UHFFFAOYSA-N	375.432	4.848	0	1	GJAF	
FC(F)(F)c1ncc2nc(-c3ccc(-c4ccccc4)c(Cl)n3)nc-2[nH]1	587083666	FOAPWYGFWPBIFR-UHFFFAOYSA-N	375.741	4.706	0	1	GJAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3c(Cl)c(Br)cnc3[nH]2)c1F	587152397	MMPOJJAENUIGSN-SFYZADRCSA-N	384.611	4.923	0	1	GJAF	
Cc1ccc(O)c(-c2nc3cccc4c3c(c2CC(=O)O)-c2ccccc2C4=O)c1	587207308	RGTYXSKLJBDBHX-UHFFFAOYSA-N	395.414	4.754	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C(=O)c3cccc(Cl)c3)cn1C)O2	587377852	KPXGTVATYIQLEA-FQEVSTJZSA-N	394.858	4.507	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1cnccc1C)(c1cccc(F)c1C)[C@@H](C2)C3=O	587424756	UFKSGYOHJJVJLA-UUOWRZLLSA-N	389.426	4.537	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1Cc1ccc(OC)cc1)CC2=O	587469355	CXSUVQSMRRBNGL-QHCPKHFHSA-N	391.467	4.910	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3nnc(CC)o3)cc1)CC2=O	587486379	UCHNLRAMZAJANA-LJQANCHMSA-N	378.428	4.664	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@H]1CC[C@@H](C(=O)O)C1)CC2=O	587489075	MUZKLLMZUGXPTN-QEEIZYTISA-N	394.467	4.706	0	1	GJAF	
O=C1C[C@@H](c2n[nH]c3cc(Br)ccc23)Oc2c1ccc1c2CCCC1	587494967	ARRIWGHWWCDAMA-SFHVURJKSA-N	397.272	4.911	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(C(F)(F)F)ccn1	587547476	LNLLOFVVHZVLKK-LPHOPBHVSA-N	387.313	4.509	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCOc1ccc(F)cc12	587569076	KCQMFHCBYBXNMP-OFNKIYASSA-N	392.382	4.561	0	1	GJAF	
CO[C@H](C)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587597595	UZALYOHTDVPYJS-IJIZOXLDSA-N	376.408	4.803	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587601634	UKOZMJBDCOZJTF-URXFXBBRSA-N	388.419	4.594	0	1	GJAF	
Cc1nc2ccccc2c(Cl)c1Cc1c(C)[nH]c2ccc(S(C)(=O)=O)cc12	587648740	GXLXVSNNLJWHEU-UHFFFAOYSA-N	398.915	4.981	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ncc(Cl)cc2F)N1	587725408	DGIJWOIYEUBFEI-VPTHRUTESA-N	387.655	4.573	0	1	GJAF	
Clc1c(Br)cnc2[nH]c(COC/C=C/c3ccccc3)nc12	587781923	ZDQNGJXFDJBFLW-QPJJXVBHSA-N	378.657	4.604	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\N(C)C)(c2cccs2)N1	587848367	NUVSDGSTYZUPSY-ZAXLRTNUSA-N	395.341	4.503	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(Br)nc1	587861841	WRBOJHDGXZMYAU-UHFFFAOYSA-N	398.182	4.724	0	1	GJAF	
O=C(c1[nH]c2ccccc2c1Br)n1nc2cc1Oc1ccc(F)cc1-2	587871831	CUQNRMJLUGGBGV-UHFFFAOYSA-N	398.191	4.727	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4ccnc(Cl)c4[nH]3)c(O)c2)cc1OC	587927613	STZUTXJNFOGTQK-UHFFFAOYSA-N	381.819	4.668	0	1	GJAF	
O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2csc3ccccc23)N1	962699340	ISGCOLKXJXLQIL-DOTOQJQBSA-N	395.377	4.748	0	1	GJAF	
O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](C23CC4CC(CC(C4)C2)C3)N1	962716736	XJXJFMYBEBCXME-GLIAGPBTSA-N	397.412	4.701	0	1	GJAF	
Cc1ccc([C@@]2(CC(C)(C)C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c(C)c1	963474625	XDDVWXUDUHSWIN-GBXCKJPGSA-N	381.516	4.596	0	1	GJAF	
O=C1[C@H](Cc2ccccc2)NCCCC[C@H](c2ccco2)N1Cc1ccccc1	36382924	ZPTFTCLRDSMGPZ-XZOQPEGZSA-N	388.511	4.734	0	3	GJAF	
Cc1ccc(NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(C(C)(C)C)cc2)cc1C	61902813	PKUXCYAESSJNSD-VWLOTQADSA-N	392.543	4.773	0	3	GJAF	
COC(=O)N1C(/C=C/c2ccc3c(c2)OCO3)=Cc2ccccc2[C@@H]1CC(C)=O	13817686	ROEHQZPCHKHHIC-JCOOBLOPSA-N	391.423	4.572	0	1	GJAF	
CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ccc(S(N)(=O)=O)cc1	27992070	QGHYQEDLTBUOJJ-UHFFFAOYSA-N	395.548	4.525	0	1	GJAF	
N=C(N)c1ccc2cc(CCCCCc3cc4ccc(C(=N)N)cc4o3)oc2c1	28870160	RIMJICZMVZJPME-UHFFFAOYSA-N	388.471	4.703	0	1	GJAF	
CC(C)(C)OC(=O)n1cc(CNC(=S)Nc2ccccc2)c2ccccc21	38189712	VMMRMAUNGFOCNX-UHFFFAOYSA-N	381.501	4.911	0	1	GJAF	
CC(C)=CC[C@@H](O)/C(C)=C/[C@H](O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1	40394026	NFXNEAJDYTXPLG-MIATVKFGSA-N	398.499	4.533	0	1	GJAF	
Cc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1	45285602	KCWQXFDUUFOCGF-UHFFFAOYSA-N	393.560	4.516	0	1	GJAF	
CCC[C@@H]1[C@@H](CCC)[C@]2(OC(=O)C3=C2CCC=C3)[C@@]12OC(=O)C1=C2CCC=C1	59586653	LSDFCPDLBLFHAT-CHOVIJNXSA-N	380.484	4.717	0	1	GJAF	biogenic,in-vitro
FC(F)(F)c1cccc(-c2c[nH]c(-c3cccc(CN4CCOCC4)c3)n2)c1	66252420	BCWJOAVBILROCY-UHFFFAOYSA-N	387.405	4.595	0	1	GJAF	
Nc1cc(-c2ccccc2)n(Cc2coc(-c3ccc(Br)cc3)n2)n1	72182061	UYXZHLYRMIBXRZ-UHFFFAOYSA-N	395.260	4.598	0	1	GJAF	
COc1cccc(N(C)C(=O)c2ccc(-c3c(F)ccc(OC)c3F)s2)c1	95581709	OBWZVZPRFAHVOO-UHFFFAOYSA-N	389.423	4.987	0	1	GJAF	
CCC[C@H]1CC(=O)C[C@]23CCN(CC4CCC4)[C@@H](Cc4ccc(OC)cc42)[C@H]13	101739552	ACFWIFQYLDETOO-YUSVDLJSSA-N	381.560	4.759	0	1	GJAF	
CC[C@H]1[C@@H]2[C@@H]3Cc4ccc(OC)cc4[C@@]2(CCN3CC2CCC2)CC(=O)[C@@H]1C	101762133	QRFWDSLATKWFKE-RNQJVSOQSA-N	381.560	4.615	0	1	GJAF	
OC1=C2C(=Nc3nc(-c4cccc(Cl)c4)nn3[C@@H]2c2ccncc2)CCC1	103632985	SDZCPUDWWNAWSO-GOSISDBHSA-N	377.835	4.665	0	1	GJAF	
CCOc1cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)cc(Cl)c1OC(C)C	116229736	FOJNVMFYFQHSQW-UHFFFAOYSA-N	391.851	4.785	0	1	GJAF	
Fc1c(Br)cc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1F	586887469	UJQQHYJGZZNAAW-BBATYDOGSA-N	375.216	4.975	0	1	GJAF	
Cc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1	586961645	SKASIRYXKZPEKQ-DQLDELGASA-N	395.528	4.566	0	1	GJAF	
Cn1ncc2ccc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)cc21	586987879	UIDHBEBAVWLWDG-UHFFFAOYSA-N	377.403	4.706	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@H]1SCCS[C@H]1C3	586993288	JBYPMHCKTSHAHG-YCRPNKLZSA-N	377.490	4.598	0	1	GJAF	
COC(=O)c1cccc2[nH]c(-c3noc(C)c3COc3ccc(Cl)cc3)nc12	587076840	WLYYFFFPOQLWKE-UHFFFAOYSA-N	397.818	4.545	0	1	GJAF	
O=C(CCc1nc2cc(Br)cc(Cl)c2[nH]1)Nc1cccc(F)c1	587163593	SHWKEWBVJVGILD-UHFFFAOYSA-N	396.647	4.689	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccc(OC(F)(F)F)c1)(C1CC1)O2	587384264	ZDAJRGCIPARTCY-LJQANCHMSA-N	377.362	4.747	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(F)cc(Br)cc1Cl)[C@@H](C2)C3=O	587422516	FBDDWPGIOKHZEX-BTDLBPIBSA-N	397.627	4.739	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CCN(Cc4ccccc4)c4ccccc41)[C@@H](C2)C3=O	587434962	CQZYSYYXRVNGHB-HFZDXXHNSA-N	397.474	4.748	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cnn(-c3ccc(F)cc3)c1)CC2=O	587472395	PQPYPCYYZKGTIG-QFIPXVFZSA-N	380.419	4.550	0	1	GJAF	
CCOC(=O)C[C@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587502045	HWGXFEJBAAXILP-QHCPKHFHSA-N	382.431	4.518	0	1	GJAF	
COCCCOc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC	587521027	HOAOTCMBYBFMFB-QFIPXVFZSA-N	396.483	4.696	0	1	GJAF	
COc1cc(Cl)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587548264	OZXPAOBCXBAVNN-RXVVDRJESA-N	382.799	4.757	0	1	GJAF	
COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587591730	HLPCEQZAMMVECJ-NZQKXSOJSA-N	376.408	4.586	0	1	GJAF	
CCC[C@@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607053	GZIOTTISVYQPAD-OFNKIYASSA-N	376.408	4.755	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCO[C@H](c1ccccc1)C2	587619830	ZRRHLBPJCPPHGO-HFMPRLQTSA-N	388.419	4.644	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cc(F)c(F)cc32)N1	587734909	SNEAHVWZFKCYDA-DYBLOJMWSA-N	382.223	4.590	0	1	GJAF	
COc1ccc(C)cc1C(=O)CCc1nc2cc(F)cc(Br)c2[nH]1	587786601	IWJBMUGIWGUWBZ-UHFFFAOYSA-N	391.240	4.597	0	1	GJAF	
COc1ccc(CC[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587804165	ADLMLQKZXFMSIW-RBZFPXEDSA-N	392.312	4.979	0	1	GJAF	
CC[C@]1([C@@H]2CCOC(C)(C)C2)N[C@H](C)Cc2cc(Br)c(F)cc21	587832516	KMVGEXUHXMFIIJ-BBEGDGIKSA-N	384.333	4.933	0	1	GJAF	
CC(C)C(=O)C[C@@]1(C(F)(F)F)NC2(CC2)Cc2ccc(Br)cc21	961618352	ZXEWAHACJXWKLN-MRXNPFEDSA-N	390.243	4.500	0	1	GJAF	
CCOC(=O)[C@@]1(c2ccc(Cl)cc2C)NCCc2c(Cl)cc(Cl)cc21	963117045	CCSCUBMDQZNYPO-IBGZPJMESA-N	398.717	4.908	0	1	GJAF	
O[C@]12CCCC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)N(CC=Cc1ccccc1)CC2	2356741485	RDZKUDPALZMKLW-SDUSCBPUSA-N	391.511	4.797	0	1	GJAF	
C[C@@H]1ON(C)[C@H]2C[C@H]3c4[nH]c5c(-c6ccccc6F)cccc5c4CCN3C[C@@H]12	203468713	RHSRSEOWPFXWSH-GLYDZZHWSA-N	391.490	4.527	0	3	GJAF	
C/C=C/C(=O)Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1	1488952	DLDLSHFGFDPLKJ-DUXPYHPUSA-N	383.249	4.651	0	1	GJAF	
CN(C)C(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12	4211854	BRWDJQAJHIDPGK-FPOVZHCZSA-N	378.859	4.673	0	1	GJAF	
CC(C)N1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1	13523800	NBKQASQZUBJMEM-UHFFFAOYSA-N	380.467	4.542	0	1	GJAF	
O=C(O)[C@@H]1CCCN(CCO/C=C(\c2ccccc2)c2ccccc2Cl)C1	13800115	QJFYDLBMZFBGHW-RILMWAFASA-N	385.891	4.542	0	1	GJAF	
CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1	28823149	YEGVLLQDOGYWDQ-OAHLLOKOSA-N	381.925	4.525	0	1	GJAF	
CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2ccccc2F)C1	82151571	VVVQQTKNUQCGRH-IRXDYDNUSA-N	396.510	4.534	0	1	GJAF	
CC(=O)O[C@@H](CC(C)C)c1ccc2c(c1)C(=O)OCc1cc(C)cc(O)c1O2	85600322	CVNKZULXGFZWIM-FQEVSTJZSA-N	384.428	4.814	0	1	GJAF	biogenic
COc1cccc(-c2cc(-c3ccc(OCc4ccccc4)cc3O)nc(N)n2)c1	98084334	UYMXRFHZSCKQKC-UHFFFAOYSA-N	399.450	4.686	0	1	GJAF	
COC(=O)c1sc2cccc(C)c2c1Nc1cc(OC)c(OC)c(OC)c1	103089527	KIPNZHZJCFENSY-UHFFFAOYSA-N	387.457	4.766	0	1	GJAF	
CCOc1ccc(-c2nc(-c3cccc4c3CC[C@H]4O)no2)cc1C(F)(F)F	116109917	POUNIPQQQNJNCO-MRXNPFEDSA-N	390.361	4.801	0	1	GJAF	
c1cc(N=c2[nH]c(-c3nc4cnc5ccccc5c4[nH]3)cs2)c2cccnc2c1	587018359	WQYNALAKNCDMNC-UHFFFAOYSA-N	394.463	4.948	0	1	GJAF	
COC(=O)COc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587105629	BOBZQWMWTGXTLL-UHFFFAOYSA-N	395.414	4.665	0	1	GJAF	
N[C@@H](Cc1nc2ccc(Br)c(F)c2[nH]1)c1cccc2ccccc12	587258423	BLAGZHREXGGJDP-HNNXBMFYSA-N	384.252	4.860	0	1	GJAF	
COCCCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587523790	PRHRXGJNMBQJIR-JOCHJYFZSA-N	396.483	4.696	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccn1-c1ccccc1	587580019	WQMHMTOCXOKVDH-URXFXBBRSA-N	383.403	4.886	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCCC2)s1	587612303	LWAAIISEVPVZLQ-DENIHFKCSA-N	393.464	4.757	0	1	GJAF	
O=C(c1cc2c(s1)-c1ccccc1CC2)n1ncc2ccc(Cl)cc2c1=O	587653126	DFHIGLZIFALURX-UHFFFAOYSA-N	392.867	4.566	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1CCc1c[nH]c2ccccc12	587660596	HQJGCRAIIJBXBB-UHFFFAOYSA-N	383.426	4.927	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)c2ccc(F)cc2)N1	587728543	FHBGLJIIZYWEME-WLRWDXFRSA-N	394.259	4.750	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(-c3ccccc3)no2)N1	587796853	QULGTTLFDFUCDW-WYRIXSBYSA-N	387.252	4.867	0	1	GJAF	
COc1ccccc1/C=C/[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587809701	RHSQLVJVJWPTBS-GJXPDMNVSA-N	376.269	4.886	0	1	GJAF	
Cc1cccc(C)c1C(=O)[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587813416	CHTYRHOTEMZZLV-SGTLLEGYSA-N	376.269	4.663	0	1	GJAF	
Cc1cc(C)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1CO	587824992	FEBZHCSPNFIZIH-MPBGBICISA-N	392.312	4.629	0	1	GJAF	
CC[C@@]1(c2ccc(O)cc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587835418	WALMRFOCKAEURV-BUXKBTBVSA-N	378.285	4.790	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1	587932151	UWCBDYOMOISNGF-BXKMTCNYSA-N	384.483	4.848	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@]12CCCCc1cc(N)ccc12	962369450	DGXSDWGDBUKXPQ-HSZRJFAPSA-N	377.557	4.697	0	1	GJAF	
CCSc1ccc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1	962668741	PTCVQZVOHMHQPZ-OFNKIYASSA-N	392.524	4.535	0	1	GJAF	
Cc1ccccc1NC(=O)C[C@@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1	962710047	PGSMEXRXIBZNRW-HXOBKFHXSA-N	398.547	4.742	0	1	GJAF	
C[C@H](Oc1ccc(CC[C@]2(C)c3c(F)cccc3C[C@H]3CCCN32)cc1)C(=O)O	963108529	XTBVUTIYIACOHB-LSRZYVKLSA-N	397.490	4.546	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C(=O)OCC)c1c(C)[nH]c2ccccc12	963234741	VQQJVFLIVYRLAP-GKVSMKOHSA-N	390.527	4.940	0	1	GJAF	
O=C(NC[C@H]1CC[C@H](Oc2ccnc3ccccc23)CC1)c1ccc(F)c(F)c1	1772642621	KPAJKTZACPAWCS-JCNLHEQBSA-N	396.437	4.881	0	1	GJAF	
C[C@H](C(=O)Nc1ccccn1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1	1857744361	YCNUTBPECSWNNM-ZDUSSCGKSA-N	386.377	4.981	0	1	GJAF	
O=C(O)c1cccc(C=C2C[C@@H]3C[C@H](O)[C@H](C=C[C@@H](O)C4CCCCC4)[C@@H]3C2)c1	2356331729	OINUMRGCICIETD-RMRNXIRCSA-N	396.527	4.673	0	1	GJAF	
COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC4CC4)C=C3C)o2)cc1	2356833189	IFEADNZHKXDALI-JQVVWYNYSA-N	395.547	4.894	0	1	GJAF	
C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc4c(cc3O)C(C)(C)CCC4(C)C)CCN12	26276275	SQPKIVXQRFZKAR-FGTMMUONSA-N	398.591	4.876	0	1	GJAF	
C[C@H]1CCC[C@H](C)N1CCCNC(=O)C1c2ccccc2Oc2ccccc21	26660244	RFWGBQHWTRXYGR-ROUUACIJSA-N	378.516	4.693	0	1	GJAF	
Cc1cc(C)cc(NC(=O)Cc2ccc(O[C@@]3(C(=O)O)CCC[C@H](C)C3)cc2)c1	27524874	CGKPLUACTOFGCG-FYSMJZIKSA-N	395.499	4.897	0	1	GJAF	
c1ccc(COc2ccc3c[n+]4c(cc3c2)-c2cc3c(cc2CC4)OCO3)cc1	28571704	ZFRXJHRJCCJWRN-UHFFFAOYSA-N	382.439	4.658	0	1	GJAF	
Cc1ccc(Br)cc1Nc1ncc2ccn(-c3ccccn3)c2n1	28572761	ISGWLGARRZAQJJ-UHFFFAOYSA-N	380.249	4.630	0	1	GJAF	
COc1ccc2nc(/C=C/[C@@H]3[C@H]([C@@H](C)O)[C@H](CO)C[C@@H]4CCCC[C@H]43)ccc2c1	34802877	SYAKWKHSZASVSS-ZIWANMDKSA-N	395.543	4.688	0	1	GJAF	
FC(F)(F)c1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1	40405723	SKMBYIHEKJZMQF-UHFFFAOYSA-N	378.375	4.983	0	1	GJAF	
O=C(Nc1ccc(N2CCC(O)CC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1	48010311	FVADYYQYUBQSIE-UHFFFAOYSA-N	396.874	4.813	0	1	GJAF	
Cc1cc(C)c(-c2ncc[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1	59223507	BEZRNHWRVKFZJX-UHFFFAOYSA-N	398.466	4.920	0	1	GJAF	
CCc1cc2c(C(=O)c3ccc(OC)cc3)cc(Br)c(O)c2o1	71296731	OUIKBAUKQYEGQB-UHFFFAOYSA-N	375.218	4.703	0	1	GJAF	
Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(NC4CCCCC4)c23)cn1	72125181	JPYCNAKIVUEACC-UHFFFAOYSA-N	387.487	4.565	0	1	GJAF	
CCOP(=O)(OCC)[C@H](C)OC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl	103202170	JZDAIGWBTHERIK-WDEREUQCSA-N	399.207	4.916	0	1	GJAF	
CC[C@@H]1CCc2c1nn(C)c2C(=O)NCc1ccc(Oc2ccc(C)cc2)cc1	103275546	WBDOLSYQNUODPJ-GOSISDBHSA-N	389.499	4.891	0	1	GJAF	
O=C1NC[C@H](c2ccccc2)C12CCN([C@@H]1CCCC[C@H]1c1ccccc1)CC2	115317327	MMAYPVADBNWURJ-RBZQAINGSA-N	388.555	4.709	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@H](c2ccco2)[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1	169724291	RCUADYZTTCAPPL-JKSUJKDBSA-N	388.349	4.514	0	1	GJAF	
COC(=O)CCC(=O)OC[C@@]12CC[C@@H](C)[C@](C)(CCC(C)=O)[C@H]1CCC=C2C	238737122	PZMWBBAYOHYAOT-XHBDVGQISA-N	392.536	4.631	0	1	GJAF	
COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3n2)cc1OC	299820485	HHLFERIUOTYKKU-UHFFFAOYSA-N	397.500	4.894	0	1	GJAF	
COc1cc(Cl)cc(C=O)c1OCc1nc2cc(Cl)c(F)c(F)c2[nH]1	587065150	LKKAJGKVZLPCMP-UHFFFAOYSA-N	387.169	4.548	0	1	GJAF	
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cccc(Br)c2[nH]1	587078905	CUGMPLLVNSTMPE-ZDUSSCGKSA-N	389.684	4.703	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(OC)cc4[nH]3)cc2F)c1	587143569	JHLSPSIAPFSDAJ-UHFFFAOYSA-N	392.386	4.751	0	1	GJAF	
N[C@@H](N=O)c1ccc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1	587149018	FTZOCMYPFMBGNC-PMACEKPBSA-N	394.381	4.733	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3ccc(Cl)nc32)[C@H]1c1ccc(F)cc1	587331389	QDTGLQLBXBACNM-SIKLNZKXSA-N	395.817	4.780	0	1	GJAF	
COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1F	587333982	OJVJOWZNUUGRKQ-GGAORHGYSA-N	396.389	4.953	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCOc3cc(F)ccc32)[C@@H]1c1ccc(F)cc1	587334318	MAWPOHSKVQHTAW-FYYLOGMGSA-N	394.373	4.707	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N(C)C)(c1cccc(C(F)(F)F)c1)O2	587382055	MZOHOYWHNNSOJZ-DUIUGDAFSA-N	390.405	4.532	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(C4CC4)oc4ccc(OC)cc14)[C@@H](C2)C3=O	587453746	GQEZZGVUGAEZJO-HJPURHCSSA-N	376.408	4.816	0	1	GJAF	
O=C1C[C@@H](c2c[nH]nc2-c2cc(F)cc(F)c2)Oc2c1ccc1c2CCCC1	587504066	MDGWRYGIEBBRDA-FQEVSTJZSA-N	380.394	4.940	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587518673	NAEPLSOXRQYBJZ-WOGXIUBCSA-N	397.515	4.689	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)C[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587518739	OLZHIBPYHGTPFM-WVCKHHOPSA-N	397.515	4.546	0	1	GJAF	
O=C1C[C@@](CCc2ccccc2)([C@@H]2CCCNC2)Oc2c1ccc1c2CCCC1	587527101	SWXCAQRSAZTECB-RLWLMLJZSA-N	389.539	4.902	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCC(F)F	587556440	OJNNEDCSAKGCIK-SIKLNZKXSA-N	398.361	4.739	0	1	GJAF	
C[C@@H]1Cc2ccc(F)cc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587569894	NHDHAAUPLRRMTH-MCYRLUQKSA-N	376.383	4.581	0	1	GJAF	
CC[C@@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602787	YUXSIHULEJYBNY-OFNKIYASSA-N	376.408	4.668	0	1	GJAF	
O=C(c1cccc(OC(F)F)c1)c1c(C(F)(F)F)[nH]c2c(C(=O)O)cccc12	587638525	MZIPALZBCAVJCE-UHFFFAOYSA-N	399.271	4.717	0	1	GJAF	
CC(C)(C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)c1ccccc1	587658931	VIEDTKDKMHUPMS-UHFFFAOYSA-N	386.426	4.821	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OC(C)(C)C)n2)N1	587769504	GODOHTFFJSFCMY-BBATYDOGSA-N	393.300	4.784	0	1	GJAF	
CCOC(=O)[C@H]1CC[C@H]([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1	587793320	DHPJBXPZVIEBQP-TVUHYWCHSA-N	398.316	4.533	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]nc2C2CCCCC2)N1	587799802	YSBVSZGATYBWMP-JEOXALJRSA-N	392.316	4.983	0	1	GJAF	
O=N[C@@H](COc1cc(F)cc(F)c1)n1c(O)cc(-c2ccccc2Cl)c1O	587945729	QAXDBHWBDABUMW-MRXNPFEDSA-N	394.761	4.842	0	1	GJAF	
CCCC/C=C/c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1	587964733	BRKZARPDQCGEIE-VOTSOKGWSA-N	385.489	4.576	0	1	GJAF	
CCOc1ccc([C@@]2(c3ccc(C)cn3)NCCc3ccc(F)c(C)c32)cc1	962092240	NFLSCSJPIPEOTF-DEOSSOPVSA-N	376.475	4.674	0	1	GJAF	
CC(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@@H]2[C@H]1OC(=O)C=Cc1cccc(O)c1	2356627149	YBBCSQMBDVEPBW-PJKILVJMSA-N	386.532	4.941	0	1	GJAF	
Cc1cc2nc(-c3ccccc3NC(=O)c3cccs3)c(=O)[nH]c2cc1C	95558898	ZVIDSTBQVSGQBD-UHFFFAOYSA-N	375.453	4.521	0	3	GJAF	
O=C1C[C@H]([C@H](CC(=O)c2ccccc2)c2ccccc2)C(=O)c2ccccc2N1	1856899	VWBKGSBRCKPOCA-NHCUHLMSSA-N	383.447	4.885	0	1	GJAF	
CCOP(=O)(OCC)C(Nc1cc(C)ccn1)P(=O)(OCC)OCC	6403972	UBOHUFJTZHSLQI-UHFFFAOYSA-N	394.345	4.618	0	1	GJAF	
C[C@@H]1CC=C2[C@H](CC[C@@H](O)C2(C)C)[C@@]1(C)COc1ccc2ccc(=O)oc2c1	14594093	LTXNTWWWHIQHCN-YFDODCKPSA-N	382.500	4.941	0	1	GJAF	biogenic
Cc1ccc(Sc2c(O)cc(S(=O)(=O)c3ccc(C)cc3)nc2C)cc1	40846642	CSVSCUJVJADUCI-UHFFFAOYSA-N	385.510	4.696	0	1	GJAF	
CCCCNc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccccc2F)n1	82152073	TUHDESUPUCXKJV-IYBDPMFKSA-N	384.499	4.613	0	1	GJAF	
Cn1nc(C(F)(F)F)cc1-c1ncc(NCc2c(F)cccc2F)cc1F	143094759	IGIIFRZHXUBQPE-UHFFFAOYSA-N	386.299	4.530	0	1	GJAF	
Cc1nc(-c2ccccc2)sc1Cc1nc2ccnc(Br)c2[nH]1	587011345	JVCAOBFHCJMVFB-UHFFFAOYSA-N	385.290	4.743	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3cc(F)c(C)cc3Br)nc2c1	587137535	AWMDBOPUPAVDMA-UHFFFAOYSA-N	397.631	4.880	0	1	GJAF	
Fc1cc(Br)c(Cl)cc1-c1nc2cc3c(cc2[nH]1)OCCO3	587137605	CGHZENMZYMKAON-UHFFFAOYSA-N	383.604	4.556	0	1	GJAF	
Cc1c(F)ccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c12	587153756	BYAUUBUSZXLSEE-UHFFFAOYSA-N	393.393	4.834	0	1	GJAF	
O=C(COc1ccccc1-c1nc2ccc(F)cc2[nH]1)Nc1ccccc1F	587154865	UEJSUWDJVXEMII-UHFFFAOYSA-N	379.366	4.526	0	1	GJAF	
CC(C)(C)C(=O)Nc1cccc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1	587242288	RPKVYCRSMSVJNP-UHFFFAOYSA-N	377.423	4.539	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(Br)cc1Cl)[C@@H](C2)C3=O	587411905	GETMTXIJLPANPS-SCLBCKFNSA-N	393.664	4.774	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cc(C)ccc2Sc2ccc(N)cc21	587413219	FOOQSPSXMQZDSH-HSZRJFAPSA-N	388.492	4.841	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(-c3ccccc3)nn(C)c1C)CC2=O	587475273	KWPXCSYNUGMNSN-HXUWFJFHSA-N	376.456	4.760	0	1	GJAF	
Cc1ccc2c(c1C)[C@@]1(CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607206	GSMMHKSBXRXGIL-XUZZJYLKSA-N	388.419	4.649	0	1	GJAF	
CCc1c(-c2ccc(Br)cc2)[nH]c2ccc(S(C)(=O)=O)cc12	587649102	PXGANBRRJOWTFC-UHFFFAOYSA-N	378.291	4.563	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(O)cc2Cl)N1	587691225	AALMUWZMXCITHJ-XLFHBGCDSA-N	384.676	4.745	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncccc2C(F)(F)F)N1	587712953	RLCHJPAJKBQBLY-XLKFXECMSA-N	389.190	4.626	0	1	GJAF	
CC(C)[C@@]1(c2ccc(F)cn2)N[C@H](C)Cc2ccc(F)c(Br)c21	587727835	DOZFDNPBJSZHDS-ZMZPIMSZSA-N	381.264	4.556	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3ccc(F)cc3[nH]2)N1	587736615	WNRHDSVKQFBNOS-YYSFKGJASA-N	377.232	4.832	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(-c3ccccc3)nc2)N1	587774379	MYFRMYKSBJKHKJ-HXPMCKFVSA-N	398.279	4.669	0	1	GJAF	
CCOc1ccccc1-c1cccc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)c1	587780675	XVCZLOBRTVVPOY-UHFFFAOYSA-N	392.480	4.699	0	1	GJAF	
CCOc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587803902	YGNXRPBHXUKCLL-BLVKFPJESA-N	378.285	4.785	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(N)cc1	587858396	HRNZTBNNABUWRF-UHFFFAOYSA-N	376.243	4.526	0	1	GJAF	
Fc1ccc2c(c1)-c1cc(n(-c3ccc(I)cc3)n1)O2	587873618	JWMMYJGKICXKCC-UHFFFAOYSA-N	378.144	4.389	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1ccc(Cl)c(O)c1Cl)N(C)[C@@H](C)C2	962642055	YECCEPOOKYZPNX-YPMLDQLKSA-N	382.287	4.682	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1cccc(F)c1)c1ccccc1F	963611170	QGPOJGZPPVSDAE-IZHWHUGBSA-N	395.449	4.808	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1cccc(C)c1)c1ccnc(C)c1	963635720	OABFGMPSYZGKHS-BVZFJXPGSA-N	388.511	4.542	0	1	GJAF	
O=C(O)c1ccc(-n2cc(-c3ccc(NCC4CCCCC4)cc3)nn2)cc1	1857559634	RUDDUSKQMPUPGZ-UHFFFAOYSA-N	376.460	4.625	0	1	GJAF	
Cc1ccc(CNC2CCC3(CC2)O[C@H](CCO)Cc2ccccc23)c(C)c1	1857643878	ADELOPDOYZCDJW-QJOWDPPASA-N	379.544	4.555	0	1	GJAF	
Oc1nc2c(Cl)cccc2n1C1CCN(Cc2ccccc2Cl)CC1	1857647759	XHAULSCHFWJLIM-UHFFFAOYSA-N	376.287	4.886	0	1	GJAF	
CCOP(=O)(OCC)[C@@H](Nc1ncccn1)c1cn(CC)c2ccccc12	1857652942	XEZPHHHZOYVTSX-GOSISDBHSA-N	388.408	4.828	0	1	GJAF	
CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H]2[C@H]1CC[C@@H](C(C)=C1CCCC1(C)C)C2(C)C	2356593458	KPMIZZYWCUSJAL-RQSWOZRGSA-N	392.536	4.990	0	1	GJAF	
COc1cc2cc(c1O)-c1cc(ccc1O)C[C@H]1OC(C)(C)O[C@@H]1CCCC2	2356697176	LZZQLUDEKSNUMO-WOJBJXKFSA-N	384.472	4.562	0	1	GJAF	
COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(Br)c3)c1C2	13677841	CALKDKBZWSEPMN-UHFFFAOYSA-N	386.249	4.504	0	1	GJAF	
Cn1ccnc1-c1cccc(Cl)c1CCc1cc(Br)ccc1O	27196724	GUQSGMLUEQYSIK-UHFFFAOYSA-N	391.696	4.994	0	1	GJAF	
Cc1cccc(COc2ccc(N(C)C(=O)c3ccc4ncsc4c3)cc2)n1	96911647	UGHSALYLYOIDLP-UHFFFAOYSA-N	389.480	4.855	0	1	GJAF	
C[C@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O	100569703	VGRCPALIWBYEPM-GQVDYTMFSA-N	384.516	4.702	0	1	GJAF	
C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)\C=C\C=C\C=C\C=C(/C)C(=O)N[C@@H](C)COC	138541788	LVYNFVWIKWLONP-ZWSQSZCWSA-N	387.564	4.662	0	1	GJAF	
Cc1ccc(CN2CCN([C@@H](c3ccccc3)[C@H](O)c3ccccc3)CC2)cc1	169327125	HDPKUJDMSMTHRA-IZZNHLLZSA-N	386.539	4.588	0	1	GJAF	
CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@@H]2C[C@H]1O	207683904	BPNIWRLPDMCZPC-YRSWQPKUSA-N	378.553	4.708	0	1	GJAF	in-vitro
O=C(c1c[nH]c2ccccc12)[C@@H](Nc1ccc2[nH]c(=O)oc2c1)c1ccccc1	218304544	PAEVIUOICFKTIV-NRFANRHFSA-N	383.407	4.639	0	1	GJAF	
CCc1c(C(=O)O)[nH]c(C)c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586989330	FFAIYCBQLXMRIS-UHFFFAOYSA-N	398.418	4.716	0	1	GJAF	
CC(C)(C)OC(=O)Nc1nc(Cc2nc3ccc4ncccc4c3[nH]2)cs1	587020706	XEQVHPWVZXFCSE-UHFFFAOYSA-N	381.461	4.505	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3ccc(-c4cc(Cl)ccc4Cl)o3)nc2n1	587051679	SCSUGTIVYRKHIK-UHFFFAOYSA-N	388.210	4.978	0	1	GJAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2c(C)ccc(C)c2[nH]1	587111425	CPAOCOJIIQIQHG-IBGZPJMESA-N	375.394	4.598	0	1	GJAF	
Fc1ccc2c(-c3nc4cccc(I)c4[nH]3)coc2c1	587173911	CTCRRKALKUORNU-UHFFFAOYSA-N	378.144	4.720	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(Cl)ccc1Br)O2	587378563	VQXREKFAQVQPHM-KRWDZBQOSA-N	380.669	4.874	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](CCc1cccc(F)c1C(F)(F)F)[C@@H](C2)C3=O	587418871	DMSYQLJMPADNDX-UKRRQHHQSA-N	380.337	4.602	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccc(-c4ccc(Cl)cc4)n1)[C@@H](C2)C3=O	587424231	YAHFSFOYCBUPLR-AOMKIAJQSA-N	377.827	4.899	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(Cc1cccc(C)c1)CC2=O	587480491	KNOSJLJDBDUAHH-DEOSSOPVSA-N	396.483	4.553	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1ccc(Cl)s1)CC2=O	587494959	OJFGCLAWGLUURE-IBGZPJMESA-N	394.876	4.785	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccc(Cl)s1)CC2=O	587494961	OJFGCLAWGLUURE-LJQANCHMSA-N	394.876	4.785	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnccc1C(F)(F)F	587549578	QXZWHHWWQWIGBM-VQIMIIECSA-N	387.313	4.509	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1nc2cc(F)ccc2s1	587571608	QSGMSXSYMRKZSY-XLIONFOSSA-N	393.395	4.844	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccccn1)C1CCCC1	587587164	LIHOLCWRYWYIJF-ZJSXRUAMSA-N	387.435	4.835	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cnccc2s1	587618146	NBVMWSDAXGJGOF-WIYYLYMNSA-N	375.405	4.705	0	1	GJAF	
COc1ccc(CC[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F	587724727	LSNHMTCHXSRMOA-ADLMAVQZSA-N	396.275	4.944	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)c3cccnc23)N1	587737366	FAXILUVUFDLSNA-APBUJDDRSA-N	389.243	4.899	0	1	GJAF	
CC(=O)c1[nH]c(C)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587791783	NCISBARWESSKTK-HOGDKLEQSA-N	393.300	4.533	0	1	GJAF	
CCOc1ccccc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587801121	IRASVRWDANLMOI-CWTRNNRKSA-N	378.285	4.785	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1nccnc1C1CC1	587859259	DFTCGVLIFRMSOS-UHFFFAOYSA-N	375.259	4.912	0	1	GJAF	
COc1ccc2c(c1)[C@@H](c1c(F)cccc1Br)N(C(C)C)CC2	962086632	CLGUYHWPIGPFEP-IBGZPJMESA-N	378.285	4.953	0	1	GJAF	
COc1cc2c(cc1OC)[C@@](CC1CCCCC1)(c1ncco1)N(C)[C@H](C)C2	962624037	CUNYVKWUZXBUIN-MWTRTKDXSA-N	384.520	4.782	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cc(Br)c(O)c(OC)c1	963232179	CXRJPNNKKMGDOX-ORAYPTAESA-N	390.321	4.909	0	1	GJAF	
COc1ccc(Cl)c2c1CCNC21c2ccccc2N(C)c2ccccc21	963259739	UFJOHHSJMLFXRH-UHFFFAOYSA-N	376.887	4.868	0	1	GJAF	
Cc1cc2c(cc1O)[C@@]1(CCC[C@H](c3ccc(Cl)cc3)C1)N[C@H](C(=O)O)C2	963528476	SSUVLLYUCNRALO-OHEPNIRZSA-N	385.891	4.506	0	1	GJAF	
C[C@]1(CC2CCOCC2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963831741	IGYUWWDEVGKRRP-RUZDIDTESA-N	390.527	4.925	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3F)CC1)C2	1203354223	WJIWWKMTCQJEPQ-IBGZPJMESA-N	397.490	4.500	0	1	GJAF	
CC1=C[C@H](CNCc2ccncc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1	2356302358	STGVCJTUQLGXKH-PWRODBHTSA-N	396.579	4.949	0	1	GJAF	
O=C(NCc1ccccc1)[C@@H](c1ccccc1)n1c(C2CC2)nc2ccccc21	95568575	GAJKRPDXVURQAH-HSZRJFAPSA-N	381.479	4.820	0	3	GJAF	
COc1ccc(NC2=C(C)[C@@H](c3cccnc3)N(Cc3ccccc3)C2=O)cc1	211058548	FMKPIPRLMWIGSF-QHCPKHFHSA-N	385.467	4.560	0	3	GJAF	
COc1ccc([C@@H](C)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1	22944693	PRVMNKWTNJEKFJ-JJXUHFIVSA-N	392.465	4.944	0	1	GJAF	
CCCCc1nc2cnncc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1	25974372	BBGBFXZQQUGJRT-UHFFFAOYSA-N	386.455	4.582	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1	35243327	OQIADEJTWJBWOL-SWLWOFJYSA-N	381.560	4.679	0	1	GJAF	
C[C@@H]1[C@H]2Cc3cc(Br)c(O)cc3[C@]1(C)CCN2Cc1ccccc1	36126845	NSACQIZSURMXBW-YFZFPPMRSA-N	386.333	4.879	0	1	GJAF	
CN1C(=O)C[C@H](c2ccc(F)cc2)[C@@H]1[C@H](O)c1ccc(-c2ccccc2)s1	36176555	JTCVWNAFKNXIBH-ZPMCFJSWSA-N	381.472	4.602	0	1	GJAF	
CCCCC1=C(I)c2ccccc2[P@@](=O)(OCC)O1	39365721	WAZGSEUEDHDIFQ-LJQANCHMSA-N	392.173	4.866	0	1	GJAF	
COc1ccc(-c2oc3cc(CC=C(C)C)cc(O)c3c(=O)c2OC)cc1OC	40943299	ARGBHUMWNOCSJB-UHFFFAOYSA-N	396.439	4.700	0	1	GJAF	
CCN(CCCN1CCCCC1)c1nc(C)cc(Nc2ccc(Cl)cc2)n1	45191096	JHGZTOJJTDIDEG-UHFFFAOYSA-N	387.959	4.884	0	1	GJAF	
CN(CC[C@@H](O)c1ccc(Cl)c(Cl)c1)C[C@@H]1C[C@@H]1C(=O)c1ccccc1	45323996	BNIIWEQXYQOKPL-ABSDTBQOSA-N	392.326	4.868	0	1	GJAF	
Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@@]23CCN1CC[C@H](O)c1ccccc1	100843825	MLRMWYVTBABRJB-FQUZAXHOSA-N	377.528	4.574	0	1	GJAF	
C[C@]1(c2ccc(Cl)cc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	138764053	NIDHHPPZZUQCEL-GOSISDBHSA-N	399.657	4.807	0	1	GJAF	
C/C=C1/[C@@H]2[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@H]2CC[C@@H]1[C@@]1(C)CCCC(C)(C)C1	140298605	OPYIJBCSSUHECU-QQPZZRCZSA-N	392.536	4.990	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc2ccccc2c1	167358920	XJMHPMOXJUHAIL-JXFKEZNVSA-N	375.468	4.967	0	1	GJAF	
O=C(N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@@H]21)c1cc(Cl)cc(Cl)c1	169337760	KMRBABKRORIXAL-RYGJVYDSSA-N	389.326	4.634	0	1	GJAF	
CC(C)Oc1cc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2cc1Br	587134508	IAUKFWKQDCMWEN-UHFFFAOYSA-N	382.208	4.640	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(Cl)cnc(Cl)c1OC)CC2=O	587459587	DKSQQGDUARSLQS-AWEZNQCLSA-N	382.243	4.762	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3nnc(CC)o3)cc1)CC2=O	587486374	UCHNLRAMZAJANA-IBGZPJMESA-N	378.428	4.664	0	1	GJAF	
COc1ccccc1[C@]1(c2ccccn2)CC(=O)c2ccc3c(c2O1)CCCC3	587514055	FXVINHHBHQVDAD-VWLOTQADSA-N	385.463	4.878	0	1	GJAF	
Cc1ccc(-c2n[nH]cc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587588402	KMWUXBAIMPLQQC-RDPSFJRHSA-N	398.418	4.794	0	1	GJAF	
CCc1ccc(OC)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587596875	WZCRZIGAGYOVSF-QPPBQGQZSA-N	390.435	4.840	0	1	GJAF	
COc1cccc(Cl)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587692117	JVXSUCVJKQUOQL-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@@H](C)N=O)N1	587743854	YFZIXIRSLBGTEH-FMTVUPSXSA-N	377.257	4.521	0	1	GJAF	
CCOC(=O)[C@@H]1CCC[C@H]([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)C1	587800688	YGVXXUQMIYYVPF-NASWQRNTSA-N	398.316	4.533	0	1	GJAF	
COc1cccc2c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c[nH]c12	587803966	QHJRFPUWDCXZIU-OVWNDWIMSA-N	389.268	4.702	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3ncsc3c2)N1	587860107	ZYDOEGWJFSDWSS-HUTHGQBESA-N	377.282	4.822	0	1	GJAF	
CCOC(=O)COc1cccc(-c2nc(-c3cc(F)ccc3F)cs2)c1	587921969	DVUUFIUSABDOKT-UHFFFAOYSA-N	375.396	4.697	0	1	GJAF	
COc1ccc([C@H](O)[C@H](C)c2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1	587937217	OOYBUQLALVDTBS-QMHKHESXSA-N	388.467	4.988	0	1	GJAF	
CN(C)Cc1csc([C@]2(C)c3ccsc3CCN2Cc2cccnc2)c1	963002269	YYVLWPFSZGGEJB-NRFANRHFSA-N	383.586	4.588	0	1	GJAF	
CCCCCC[C@H](C)C=C(C)C=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2356471635	TVFBRUKGDMJDMC-UWJYYQICSA-N	387.520	4.613	0	1	GJAF	
CN1OC[C@@H]2CN3C(=O)N(c4cccc5ccccc45)c4ccccc4[C@@H]3C[C@@H]21	95570664	CBIRVOZAYPDKNK-RTFZILSDSA-N	385.467	4.720	0	3	GJAF	
O=C(c1ccccc1)N(C(=S)OCCOc1ccccc1)c1ccccc1	3648428	DONDJKUIGHNFDX-UHFFFAOYSA-N	377.465	4.714	0	1	GJAF	
CCCCNC(=O)[C@@H](C)[C@@H]1Sc2ccccc2N(Cc2ccc(C)cc2)C1=O	5022147	DHBNVBBFWBSWGO-UWJYYQICSA-N	396.556	4.555	0	1	GJAF	
O=[S@@](Cc1nccc(Oc2ccccc2)c1Cl)c1nc2cscc2[nH]1	13448657	WQSFFIUNHUNRCQ-RUZDIDTESA-N	389.889	4.773	0	1	GJAF	
CCN(CC)C(=O)c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1	13735844	IWXRUBAFTUZKFB-UHFFFAOYSA-N	396.512	4.976	0	1	GJAF	
CN1Cc2cc(OCCCN3CCCCC3)ncc2[C@H](c2ccc(Cl)cc2)C1	28883000	FLZMPXADQFZKGE-QFIPXVFZSA-N	399.966	4.567	0	1	GJAF	
COc1cccc(CCNC(=O)[C@@H](C)c2cccc(Oc3ccccc3)c2)c1	43014464	XTIYGBWNMHTWTQ-SFHVURJKSA-N	375.468	4.950	0	1	GJAF	
O=C(NCC1(O)CCCCCC1)c1cc(-c2ccc(Cl)cn2)ccc1Cl	49784708	VMSHSVUVIPSEEU-UHFFFAOYSA-N	393.314	4.871	0	1	GJAF	
CSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1	53242803	RDAVAKUIHXROOP-UHFFFAOYSA-N	397.525	4.801	0	1	GJAF	
Cc1cc2c3ccccc3nc(CSc3nc(-c4ccccc4)cn3C)n2n1	66262959	OPNNZLNDTQCGOJ-UHFFFAOYSA-N	385.496	4.884	0	1	GJAF	
N=C(O)c1cccc(-c2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3c2)c1	82082647	SMSSPPJDTGBJRC-UHFFFAOYSA-N	382.345	4.965	0	1	GJAF	
CC1(C)CC[C@@]2(CC[C@@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@@]32C)OC1=O	87643072	YVAJWBACBRSVPR-BSZDHZQVSA-N	395.543	4.744	0	1	GJAF	
c1ccc2c(NCc3cn(CCN4CCOCC4)c4ccccc34)cccc2c1	87721945	YFULTSSQUSDXAR-UHFFFAOYSA-N	385.511	4.739	0	1	GJAF	
COc1cncc(C2=CC=C3[C@@H]4CCC5=CC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)c1	169232083	ZFXBUQVIGZLFKO-JFTIDPPCSA-N	390.527	4.693	0	1	GJAF	
Cc1cccc(Nc2sc(-c3ccc(C(F)(F)F)cc3)cc2C(N)=O)n1	169311907	QEKRWXNCLYLCFJ-UHFFFAOYSA-N	377.391	4.980	0	1	GJAF	
O=C(Nc1ccc(=O)[nH]c1)c1ccc(C(F)(F)F)cc1Oc1ccc(F)cc1	223852794	XEDSOXUCOFSPMG-UHFFFAOYSA-N	392.308	4.577	0	1	GJAF	
Cn1nc2c(c1-c1ccccc1)CCN(C(=O)c1cccc(Cl)c1Cl)C2	225970061	HSFGLIHNCQMIRG-UHFFFAOYSA-N	386.282	4.592	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(C)cc(Br)c2[nH]1	586915346	CYZCESFUTSMWNU-XOBRGWDASA-N	399.288	4.850	0	1	GJAF	
CCc1ccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2c1	586959087	INNZKCODNXUPAT-HSZRJFAPSA-N	391.334	4.628	0	1	GJAF	
Cc1cc(Br)ccc1OCc1nc2cc(C(F)(F)F)ncc2[nH]1	586981942	XDVVLTDHTWAZLI-UHFFFAOYSA-N	386.171	4.627	0	1	GJAF	
Cc1cc(Br)cc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12	587042380	SUXTXFQYUINDTI-HZPDHXFCSA-N	388.334	4.580	0	1	GJAF	
Fc1cc2[nH]c(-c3coc(-c4ccccc4Cl)n3)nc2cc1-n1cccn1	587061726	XXDDECMBABJMTM-UHFFFAOYSA-N	379.782	4.863	0	1	GJAF	
CCOC(=O)[C@H]1C[C@H](C)Cc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O	587096594	FFIOVFCCWYEXNR-YJYMSZOUSA-N	385.463	4.984	0	1	GJAF	
Cc1nc2[nH]c(-c3[nH]c4ccc(F)cc4c3Cl)nc2cc1Br	587174497	PXLPLFBLQQNAQE-UHFFFAOYSA-N	379.620	4.970	0	1	GJAF	
CCN(CC)CCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341358	XAYUMQHKVCOGQQ-JTHBVZDNSA-N	385.479	4.771	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@](c2cccnc2)(C2CC2)[C@@H]1c1ccc(F)cc1	587341774	XREHWGLGNIMQTP-FYYLOGMGSA-N	375.399	4.591	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCc3cccc(Br)c31)CC2=O	587459651	ORWWXUGOOSVLIV-FQEVSTJZSA-N	387.273	4.914	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1cn(CC)nc1C)CC2=O	587475293	LNWZGPXCATUJCZ-XMMPIXPASA-N	390.483	4.779	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCc1ccccc1)(CC(=O)OCC)CC2=O	587481383	LTVYQSLZYWDIHU-DEOSSOPVSA-N	396.483	4.635	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(-c3cccc(OC)c3)no1)CC2=O	587482456	JAIJEHQNNZQOTB-FQEVSTJZSA-N	379.412	4.715	0	1	GJAF	
COc1cccc([C@@]2([C@@H](C)CN(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587506136	NQODLFUUFYZSDG-GKVSMKOHSA-N	393.527	4.632	0	1	GJAF	
Cc1cccc(C)c1NC(=O)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587511630	MKSPAFVZUBIDMN-XMMPIXPASA-N	377.484	4.935	0	1	GJAF	
CC(C)(C)OC(=O)CC12CC([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)(C1)C2	587525288	UNXNVYKCUODGNM-NNAHLOSHSA-N	382.500	4.801	0	1	GJAF	
C[C@@]1(Cc2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587588798	LSEAEESBMVBEQY-QPPBQGQZSA-N	385.419	4.837	0	1	GJAF	
Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1C1CC1	587750159	GXJFNROQLVBOEU-DGIBIBHMSA-N	377.301	4.965	0	1	GJAF	
Cc1ccc(/C=C/[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587773516	ZCHNZPZUSBCONM-BVMUSBJWSA-N	375.285	4.889	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc3cnccc23)N1	587779395	RUTLUHZJCMAAOO-FKIZINRSSA-N	385.280	4.934	0	1	GJAF	
Cc1ccc2oc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cc2n1	587780034	XSEBKOWLZMLOBH-WYRIXSBYSA-N	389.268	4.836	0	1	GJAF	
C[C@H]1C[C@@H]1c1ncc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)s1	587851902	DCNQOCNTMCSNOM-CVTCPOTBSA-N	381.314	4.792	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)N[C@@H]1CCCC[C@H]1C	587864605	PSHBIKCPQQBDAS-IUODEOHRSA-N	397.466	4.879	0	1	GJAF	
CCCOc1cc2nc(CCc3cccc(OC)c3)[nH]c2cc1Br	587930810	KQPLYNWMOYIYLL-UHFFFAOYSA-N	389.293	4.908	0	1	GJAF	
CC(=O)Nc1cc(F)ccc1-c1csc(-n2c(O)ccc2OC(C)(C)C)n1	587945374	NTTADCDVOSBWPQ-UHFFFAOYSA-N	389.452	4.581	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1cc(Cl)ccc1OC(F)F)N(C)[C@H](C)C2	962625125	LNUNDMDEWKCEOT-NSPYISDASA-N	397.849	4.924	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1cccc(OC)c1OCC(C)C)N(C)[C@@H](C)C2	962635492	RTYOGTDDTZQJHE-QMHKHESXSA-N	399.531	4.713	0	1	GJAF	
Fc1cccc2c1[C@H](c1c[nH]c3cc(Br)ncc13)N1CCC[C@@H]1C2	963108271	OQWQRUSRURBGRL-BLVKFPJESA-N	386.268	4.574	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cc(Br)ccc1C(=O)O	963244909	XWFBPRUZESLGIE-DJJJIMSYSA-N	388.305	4.893	0	1	GJAF	
N=c1[nH][nH]c2ccc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc12	1857576366	FWNHDMYHDPAILL-UHFFFAOYSA-N	396.372	4.914	0	1	GJAF	
c1ccc(-c2ccccc2CCn2cnc(-c3cc(-c4cnn[nH]4)ccn3)c2)cc1	1857771925	HPDRBKVQORUVAZ-UHFFFAOYSA-N	392.466	4.640	0	1	GJAF	
O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)O[C@H](CCc1ccccc1)C2	72137940	JZOAYDGYVCARNX-APWZRJJASA-N	398.915	4.749	0	3	GJAF	
CC[C@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(F)cc1Cl	775754	LQNNLKSTJVUZIO-XHDPSFHLSA-N	396.890	4.568	0	1	GJAF	
COc1ccnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)cc4)nc3F)c12	117431534	OLQODSJHRJYJIW-UHFFFAOYSA-N	396.853	4.962	0	1	GJAF	
Cc1cn(CCCn2c(=S)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)cn1	138385158	FRMVXFSWVZWRJK-UHFFFAOYSA-N	396.541	4.691	0	1	GJAF	
C[C@@H](Nc1nnc(-c2ccc3[nH]cc(-c4ncccn4)c3c2)o1)c1ccccc1	145440140	PRGPHFAZQFQXGO-CQSZACIVSA-N	382.427	4.848	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCC(=O)N1Cc1cccc(-c2ccccn2)c1	167732665	YZOUNJGAOILWHB-FQEVSTJZSA-N	388.467	4.630	0	1	GJAF	
NC1(c2ccc(-c3nc4n(c3-c3ccncc3)COc3ccccc3-4)cc2)CCC1	169703868	BYUYFBPVWISNOX-UHFFFAOYSA-N	394.478	4.967	0	1	GJAF	
FC(F)(F)C(F)(F)c1cc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2cn1	586886170	OJXPQUDGQTYCJJ-SJKOYZFVSA-N	379.332	4.984	0	1	GJAF	
COc1ccc(-c2nnc(-c3ccc4nc(C(C)(C)CSC)[nH]c4c3)o2)cc1	586969787	YHUZOFQRHWXVFO-UHFFFAOYSA-N	394.500	4.929	0	1	GJAF	
CCc1ccc(-c2nc3cc(Br)ncc3[nH]2)cc1Br	586976577	GNGDTWJETPGINB-UHFFFAOYSA-N	381.071	4.712	0	1	GJAF	
Cc1cc2nc(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2cc1Cl	587043880	WMISMJWGIJWBLP-HNNXBMFYSA-N	378.284	4.834	0	1	GJAF	
Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2ccc(-n3cnnn3)cc2[nH]1	587073667	JFQPHKSQFILQGK-UHFFFAOYSA-N	386.846	4.834	0	1	GJAF	
Nc1c(F)c(F)cc(-c2nc3cc(Cl)cc(Br)c3[nH]2)c1F	587136892	PGCGEQTWPJISNS-UHFFFAOYSA-N	376.563	4.645	0	1	GJAF	
Cc1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2cc1F	587172055	XWZOVAATACWCGZ-UHFFFAOYSA-N	399.422	4.617	0	1	GJAF	
CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(SC)cc4[nH]3)c2)c1	587236779	ZLFVYTUXZSSQTH-UHFFFAOYSA-N	387.508	4.902	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cnn(-c4cccc(Cl)c4)c1C)[C@@H](C2)C3=O	587422756	ZPTRRWLTWJENQE-JTSKRJEESA-N	394.858	4.506	0	1	GJAF	
CCN(C)C(=O)Oc1cccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587508381	VLRIABUPZDEGJW-DEOSSOPVSA-N	393.483	4.897	0	1	GJAF	
O=C1C[C@H](c2cccc(OC[C@@H]3CCCO3)c2)Oc2c1ccc1c2CCCC1	587536735	WCNFEFCRVHYLFJ-WMZHIEFXSA-N	378.468	4.830	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1cccnc1	587589489	XBEMRPCOHGLIMG-RDGATRHJSA-N	395.414	4.693	0	1	GJAF	
Cc1cccc(C)c1OC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587594437	LLMSBDSZKCIAMX-GBXCKJPGSA-N	390.435	4.808	0	1	GJAF	
C[C@@]1(CCOCc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587599485	XNFQIIVXWRERDZ-URXFXBBRSA-N	390.435	4.719	0	1	GJAF	
CCc1cccc2c1OCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587609182	MSZIWRJHYORKIR-GBXCKJPGSA-N	388.419	4.594	0	1	GJAF	
O=C(O)c1cccc2c(CN3CCOCC3)c(-c3ccc4ccccc4c3)[nH]c12	587638959	KWCVNXRDQURSHJ-UHFFFAOYSA-N	386.451	4.519	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3cccc(F)c3n2)N1	587738362	NNKUTZBYYQGVAH-GIGQVBGESA-N	389.243	4.899	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cnc3ccoc3c2)N1	587777584	BAPJYXILPDTVAO-YPMLDQLKSA-N	375.241	4.527	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)COc1ccc(C)cc1	587862338	KONIAGXRZIGMIJ-UHFFFAOYSA-N	390.361	4.605	0	1	GJAF	
CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cc(Br)c(C)nc2[nH]1	587926524	HYPADCFNDZPEPJ-LBPRGKRZSA-N	390.281	4.588	0	1	GJAF	
Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(Cl)cccc3C2=O)cc1F	653738046	GTTBSQBPCNNRLL-UHFFFAOYSA-N	384.794	4.793	0	1	GJAF	
Clc1ccc2c(c1)CCN[C@]2(Cc1nc2ccccc2[nH]1)c1cccs1	963381376	WDVXLNDPMXWSBL-NRFANRHFSA-N	379.916	4.910	0	1	GJAF	
CCCNc1nc(C(F)(F)F)ccc1-c1nnc(-c2ccc(OC)cc2)o1	1772617538	DKQWEWKBQPOGCP-UHFFFAOYSA-N	378.354	4.648	0	1	GJAF	
O=C(O)C[C@H](c1cc(F)cc(-c2ccccc2OC(F)(F)F)c1)c1ncco1	1772646645	CGLAALGWXAOLAX-OAHLLOKOSA-N	395.308	4.986	0	1	GJAF	
O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1Cl	1857582436	KIZLWMUMCUVNOW-UHFFFAOYSA-N	384.844	4.949	0	1	GJAF	
CC[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1	1857746037	VLVGUAGNSVBLEP-LJQANCHMSA-N	391.446	4.793	0	1	GJAF	
CC(C)N(CC[C@]1(c2ccccc2Cl)C[C@@H]2CCCCN2C1=O)C(C)C	26258127	STJVPYVWBVWAEB-PGRDOPGGSA-N	376.972	4.872	0	1	GJAF	
CC(C)N1CCC[C@H](Cn2cnc3ccc(-c4ccc(Cl)cc4)cc3c2=O)C1	28711963	RFABPDMYZRHJJM-KRWDZBQOSA-N	395.934	4.837	0	1	GJAF	
CN(C)c1ccc(C2(O)CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	28817121	ILUNODKBLBXQLL-UHFFFAOYSA-N	386.539	4.826	0	1	GJAF	
O=C(Nc1nc(C(F)(F)F)co1)C1c2ccc(F)cc2Oc2cc(F)ccc21	40955418	GYMQBIYDFWPRFS-UHFFFAOYSA-N	396.271	4.848	0	1	GJAF	
O=C(Nc1ccncc1)C(=O)c1cn(-c2cccc(Cl)c2)c2ccccc12	45388588	CQNLSGZHWIQUMS-UHFFFAOYSA-N	375.815	4.500	0	1	GJAF	
Clc1ccccc1OCc1nnc(SC2CCCC2)n1-c1cccnc1	95594584	FZVVXCHQNHUVBX-UHFFFAOYSA-N	386.908	4.929	0	1	GJAF	
CCN1C(=O)N(C2CCN([C@H]3CC[C@H]4CCCC[C@@H]4C3)CC2)[C@@H]2CCCC[C@H]21	95607788	AEGKEQPSPQTHKK-OTRDUVHRSA-N	387.612	4.878	0	1	GJAF	
c1ccc(-c2csc3ncnc(N4CCC[C@@H](CNC5CCC5)C4)c23)cc1	146544862	XDZMCTJDWAPQQO-INIZCTEOSA-N	378.545	4.717	0	1	GJAF	
COc1cccc2c(NCc3ccccc3)nc([C@@H]3CNc4ccccc43)nc12	219002769	VURNJBUQWDHKKZ-LJQANCHMSA-N	382.467	4.808	0	1	GJAF	
CN1C/C(=C\c2ccccc2)C2=NN(CC(F)(F)F)[C@H](c3ccccc3)[C@@H]2C1	299848310	BVERKTDDBIFARP-PABPUJONSA-N	385.433	4.607	0	1	GJAF	
CCc1cc(Br)cc2c3c([nH]c12)[C@@](CC)(CCC(=O)O)OCC3	474609332	PODPOQZHGPVNMM-GOSISDBHSA-N	380.282	4.536	0	1	GJAF	
OCc1ccccc1-c1cccc(-c2nc3c(F)cnc(Br)c3[nH]2)c1	586895080	NSPAIMWMIBMKPE-UHFFFAOYSA-N	398.235	4.686	0	1	GJAF	
Cc1c(F)ccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c12	586961849	YJNCQMYVORRROU-HSZRJFAPSA-N	395.297	4.513	0	1	GJAF	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cccc(C(F)(F)F)c2[nH]1	586974500	UULCFIFZAPPPQP-INIZCTEOSA-N	393.434	4.692	0	1	GJAF	
O=C(Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)c1ccc(F)cc1	586988291	IFJONDNELIREGH-UHFFFAOYSA-N	383.378	4.716	0	1	GJAF	
Cc1cc(C)c2[nH]c(/C=C\c3cc(Br)c4c(c3)OCCO4)nc2c1	587000536	HRKDSHLCQJOJOV-ARJAWSKDSA-N	385.261	4.884	0	1	GJAF	
CCO[C@H](C)c1nc(C)c(-c2nc3cc(Br)c(F)cc3[nH]2)s1	587014147	HIJPITABDFIPGD-MRVPVSSYSA-N	384.274	4.994	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2c(Cl)c(Cl)cnc2[nH]1	587042796	MJMIGGCBZXVABT-SNVBAGLBSA-N	399.690	4.574	0	1	GJAF	
Clc1[nH]c2ccccc2c1-c1nc2ccc(I)cc2[nH]1	587087983	QJTDSULAIBXWMJ-UHFFFAOYSA-N	393.615	4.969	0	1	GJAF	
C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc5c(c4[nH]3)CCCC5)cc2N1	587123465	IQKAJEVDWULQDH-BMIGLBTASA-N	375.398	4.613	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(N)cc1)(c1cc3ccccc3o1)O2	587391549	VELOPUYIJNVDOO-XMMPIXPASA-N	384.435	4.815	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(-c3cc(O)ccn3)c1)CC2=O	587484945	HGCMOPLQRGZAEE-JOCHJYFZSA-N	375.424	4.819	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCc3c1[nH]c1ccc(N)cc31)CC2=O	587488424	ZJSJXFVHEAGKQL-QHCPKHFHSA-N	376.456	4.605	0	1	GJAF	
CCCCc1nc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Cl)[nH]1	587551848	KNHIDKHBMYIGBF-UZLBHIALSA-N	398.846	4.814	0	1	GJAF	
COc1nc2ccccc2cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587587711	PKNCDOZVQZOODL-NZQKXSOJSA-N	399.402	4.652	0	1	GJAF	
CSc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587614661	UDUKZGIQBVABQC-UGKGYDQZSA-N	378.449	4.991	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Cl)cc2C(=O)O)N1	587693452	DHAOBKXKWVZDHM-VPTHRUTESA-N	398.659	4.563	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc3ccc(Cl)cn23)N1	587703735	HCPUVGYTTJSVHF-XYZCENFISA-N	394.675	4.513	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCCCC3)o2)N1	587767235	QYXBYAKDNBFEPB-BUXKBTBVSA-N	393.300	4.795	0	1	GJAF	
COc1ccc(C=O)cc1-c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	587788145	XOGRINZPXKQSOF-UHFFFAOYSA-N	399.166	4.832	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CCc2ccc3c(c2)CCO3)N1	587833046	FBYVATNBUKYZBO-SJCJKPOMSA-N	390.296	4.731	0	1	GJAF	
CCOc1ccc(CC(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1OCC	587873241	DUJBRHHDQYELDB-UHFFFAOYSA-N	382.391	4.475	0	1	GJAF	
COc1ccc([C@]2(C3CC3)c3ccsc3CCN2Cc2cccn2C)cc1	962396275	FRPDKZDKYNWGOH-HSZRJFAPSA-N	378.541	4.807	0	1	GJAF	
Fc1ccc2nccc([C@H]3c4cccc(F)c4CCN3[C@@H]3CCSC3)c2c1	962719189	VINXSHGVZSWWHM-IVZQSRNASA-N	382.479	4.966	0	1	GJAF	
CC(C)(C)OC(=O)N1CCCC[C@@]2(C1)NCCc1c(Cl)cc(Cl)cc12	963119683	HDRWFNVHKBMVMS-IBGZPJMESA-N	385.335	4.755	0	1	GJAF	
C[C@@H]1CN(Cc2ccccc2)c2ccccc2CN1C(=O)NCc1ccccc1	1772587541	WZLIQSYWLDAIOK-HXUWFJFHSA-N	385.511	4.807	0	1	GJAF	
CCn1c(CCC(=O)Nc2cc(C)cc(C)c2)nnc1CCC1CCCCC1	1772606893	FHHJPIKZKMBVNW-UHFFFAOYSA-N	382.552	4.999	0	1	GJAF	
Cc1cc2c(O)nc(CNC(=S)SCc3ccc(Cl)cc3)nc2s1	1857749280	JISIQPXEMMMYAE-UHFFFAOYSA-N	395.962	4.667	0	1	GJAF	
COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)C=Cc1ccccc1	2356751999	FWOFSGVAIHDXDD-GPUOULLFSA-N	391.511	4.603	0	1	GJAF	
O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1	5175755	UPXWJLXTBXCOPH-HXUWFJFHSA-N	394.342	4.791	0	1	GJAF	
Cc1cccc2c1nc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1	6523210	AQOFCLXUUXURNX-UHFFFAOYSA-N	384.407	4.527	0	1	GJAF	
O=C1C[C@H](CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ccccc21	12356262	BWEAUXJVFDVRAU-OAHLLOKOSA-N	378.447	4.592	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3O	13543196	DXDVRSMVCCEPOO-WTBUVIQXSA-N	390.564	4.686	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@H](CCC1CCN(Cc3ccccc3)CC1)C2	13604616	DINPORPBMKTYBO-HXUWFJFHSA-N	393.527	4.751	0	1	GJAF	
COc1ccc(-c2cc(C(C)=O)c(-c3ccc(OC)c(OC)c3)o2)cc1OC	26975469	WZPVMPDLQDZGQB-UHFFFAOYSA-N	382.412	4.851	0	1	GJAF	
CCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccccc2)cc1	40939982	KDLAPHSXRALIBY-YADHBBJMSA-N	387.435	4.864	0	1	GJAF	
Cc1c(C(=O)[C@H]2C[C@H]2CN2CCC(N3CCCC3)CC2)sc2ccccc12	45301979	QSFXFCLLWBDBME-PXNSSMCTSA-N	382.573	4.589	0	1	GJAF	
O=C(Nc1ccccc1F)Nc1ncnc2c1sc(=S)n2-c1ccccc1	45319645	JQVPZWINMVBGDW-UHFFFAOYSA-N	397.460	4.995	0	1	GJAF	
O=[S@@](CCNCCCc1ccccc1)C(c1ccccc1)c1ccccc1	66097896	QCMUGORVKCWDCX-HHHXNRCGSA-N	377.553	4.747	0	1	GJAF	
CC1=C[C@H](COCc2ccccc2)O[C@@]2(C1)C(=O)N(CC1CC1)c1ccccc12	66122826	YIIKYFPDZKFTMA-PXDATVDWSA-N	389.495	4.591	0	1	GJAF	
CC(C)(C(N)=O)[C@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1	72117042	DHADYTVQZADBKR-QFIPXVFZSA-N	384.483	4.881	0	1	GJAF	
Cc1cnc([C@](O)(c2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc2)cn1	72185509	WWVCSBVKSRIZIY-GOSISDBHSA-N	378.781	4.741	0	1	GJAF	
O=C(Nc1ccccc1F)NC1C[C@@H]2CCC[C@@H](C1)N2CCc1ccccc1	100948965	CNBWMIFRUUSPSX-PMACEKPBSA-N	381.495	4.575	0	1	GJAF	
CCc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-n3ccnc3)c1)=N2	101152117	PYTKEEPWAQUNIC-UHFFFAOYSA-N	398.388	4.917	0	1	GJAF	
Cc1nc(C)c(CNc2nc(OCCc3ccccc3)nc(Cl)c2C)s1	114806623	AHPACQUBRXXUII-UHFFFAOYSA-N	388.924	4.745	0	1	GJAF	
COc1cc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)ccc1O	143124356	DMGHIXCKZCVUCS-UHFFFAOYSA-N	383.411	4.631	0	1	GJAF	
CCOc1cccc(F)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1cccc(OC(F)F)c1	166731560	QBJBEALOLFIXNB-DYVFJYSZSA-N	393.405	4.936	0	1	GJAF	
CCO[C@]1(C)C[C@]23C[C@H]1C=C[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3O	238770037	GQHCSJOBZKAURE-MFLACVNRSA-N	390.564	4.504	0	1	GJAF	
CCCCCOc1cc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c2cc1Br	586905836	DNQKMAOGRURBGJ-NSHDSACASA-N	395.297	4.704	0	1	GJAF	
CCCCCCOc1ccc(Br)cc1-c1nc2cc(=N)[nH]cc2[nH]1	586981005	CYEWAGSJGBEVEF-UHFFFAOYSA-N	389.297	4.759	0	1	GJAF	
Cc1cc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2cc1C	587000727	KBHRJIQGOHOTFN-ONEGZZNKSA-N	385.261	4.884	0	1	GJAF	
Cn1cc(-c2ncc(-c3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)s2)cn1	587021317	HWLIHZPVPGPWGR-UHFFFAOYSA-N	383.786	4.759	0	1	GJAF	
Cc1ccc2nc([C@@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1	587031848	PUQGKEVUQNGCSM-AZZDOICSSA-N	384.530	4.998	0	1	GJAF	
CCOc1ccccc1[C@](N)(c1nc2cc(Cl)cc(C)c2[nH]1)C(F)(F)F	587092347	KLNWRBNYZAWGEI-KRWDZBQOSA-N	383.801	4.688	0	1	GJAF	
CN(C)c1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587335772	LFYIFFNREPCOQM-ISKFKSNPSA-N	391.442	4.872	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC(=O)c3ccco3)cc1)CC2=O	587485405	VFYDFRUSVLSKDT-OAQYLSRUSA-N	392.407	4.863	0	1	GJAF	
COc1cc(Cl)cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587547210	LEGWHRUQYQBHCB-SIKLNZKXSA-N	396.826	4.931	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C(F)(F)F)nc1	587557421	RNOOIJQVRFOXOQ-APWZRJJASA-N	387.313	4.509	0	1	GJAF	
C[C@@]1(CCOCc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587599483	XNFQIIVXWRERDZ-QPPBQGQZSA-N	390.435	4.719	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2Br)N1	587675606	ALHRKHYBAQPWND-ABKXIKBNSA-N	399.101	4.974	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)o2)N1	587680828	JNAAGOULXYRBEW-WJWGPLDTSA-N	389.062	4.567	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOc3cc(Cl)ccc32)N1	587694377	GSSJFGGQWCGUIK-XTZNXHDOSA-N	396.687	4.802	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn(C3CCCC3)c2)N1	587757651	HFRLMDHFUIPTES-ZMZPIMSZSA-N	378.289	4.523	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(C)c(N)c1	587858365	GPLWSTXRPWXNEI-UHFFFAOYSA-N	390.270	4.835	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1ccc(Br)c(C)c1)N(C)[C@H](C)C2	962644553	YTRDDNYZQSRKCM-BFUOFWGJSA-N	390.321	4.741	0	1	GJAF	
CC(C)(C)OC(=O)NCC1CCC2(CC1)c1c(F)cccc1C[C@@H]1CCCN12	963094069	LCROCFNUSYKFRP-HRZDDSQGSA-N	388.527	4.756	0	1	GJAF	
CCOC(=O)[C@@H]1CC[C@@]2(NCCc3c(Cl)cc(Cl)cc32)c2ccccc21	963103644	GDBJWOXOPFVYQA-QVKFZJNVSA-N	390.310	4.823	0	1	GJAF	
O=C(Nc1ccc(F)cc1)Nc1cccc(-c2nccc(N3CCCC3)n2)c1	1772572172	OZYUGHRSGAMAQT-UHFFFAOYSA-N	377.423	4.527	0	1	GJAF	
CC(C)(C)c1nn2c(=O)cc(-c3ccccn3)[nH]c2c1-c1ccc(Cl)cc1	1857592828	RUQCFLLCMLPHBY-UHFFFAOYSA-N	378.863	4.703	0	1	GJAF	
O=c1oc2cc(O)ccc2cc1C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1	1857630560	IXFIVRXQKQKNMR-JOCHJYFZSA-N	382.419	4.854	0	1	GJAF	
CC(C)(C)c1ccc(/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C2=O)[C@@H]45)cc1	1857650953	YDCQQFCCGJOWAI-UMOOWBQVSA-N	392.587	4.863	0	1	GJAF	
CC[C@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(C(C)C)cc1	775663	NRHHFDVKRDNEKJ-MAUKXSAKSA-N	386.536	4.899	0	1	GJAF	
CCc1cc(OCC(=O)N(C(C)C)C(C)C)ccc1-c1ccc(C(=O)O)cc1	840843	IWNLXILDBPBXQM-UHFFFAOYSA-N	383.488	4.638	0	1	GJAF	
COc1ccccc1CNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12	4239217	GRJCQPUBLJCELA-UHFFFAOYSA-N	385.423	4.646	0	1	GJAF	aggregator
CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(Cl)cc3)o2)c1	13611308	ZAEZEADQIGFKLO-UHFFFAOYSA-N	392.864	4.541	0	1	GJAF	
Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccccc3)ccc2n1	13835517	OKDOCDUEZGMGQH-UHFFFAOYSA-N	383.451	4.957	0	1	GJAF	
Cc1cccc(C)c1NC(=O)NC1CCN(CCc2c[nH]c3ccccc23)CC1	27983405	YKYAQXRBIIZQLH-UHFFFAOYSA-N	390.531	4.613	0	1	GJAF	
CC(C)(C)c1ccc2c(c1)CC(F)(F)[C@@H]2NC(=O)Nc1cccc2[nH]ncc12	28965027	BGZQKFANVOPJDS-GOSISDBHSA-N	384.430	4.915	0	1	GJAF	
O=C(Cc1csc2ccc(Cl)cc12)N1CCCCC[C@H]1CN1CCCC1	29043080	GRDPMJHIKWJITD-SFHVURJKSA-N	390.980	4.964	0	1	GJAF	
COc1ccc2c(c1)[C@@H](NC(=O)C(F)(F)F)[C@H]1CCCC[C@]21c1ccccc1	38142325	DQDOEWOKFVJWQZ-SBHAEUEKSA-N	389.417	4.905	0	1	GJAF	
Cc1ccc([C@@H]2CC(c3ccccc3)=NN2c2nc3ccccc3c(=O)n2C)cc1	40872587	GJVGEBNKLKJRMG-QHCPKHFHSA-N	394.478	4.598	0	1	GJAF	
NC(=O)CCC(=O)Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl	40956258	XGQWLKAWFZWHFN-UHFFFAOYSA-N	388.634	4.610	0	1	GJAF	
FC(F)(F)c1cccnc1N1CCC(Nc2nc3cc(Cl)ccc3[nH]2)CC1	45190600	GBXZHQXPLRLDJB-UHFFFAOYSA-N	395.816	4.711	0	1	GJAF	
CN1CCc2ccc(NC(=O)Nc3cccc(C(=O)c4ccccc4)c3)cc2C1	45228436	VFXYWPUZZYDQNC-UHFFFAOYSA-N	385.467	4.550	0	1	GJAF	
Cc1ccc(C(=O)c2nc(N[C@H](C)c3cccnc3)nc3ccsc23)s1	49113191	IRZLOJUOCLXRAI-GFCCVEGCSA-N	380.498	4.860	0	1	GJAF	
O=C1c2ccccc2[C@@](O)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1	66111887	DGWNHIXOANURKW-NRFANRHFSA-N	384.262	4.843	0	1	GJAF	
Cc1cccc(-c2nc(N3CCCC3)ncc2C(=O)N(CC(C)C)CC(C)C)c1	82160169	NGNFVNWVUCJLMW-UHFFFAOYSA-N	394.563	4.806	0	1	GJAF	
CC(C)NC(=O)[C@@H]1CCCN1c1nc(-c2ccc(-c3ccccc3)cc2)cs1	82191946	IANXHEFRCBGZGK-NRFANRHFSA-N	391.540	4.971	0	1	GJAF	
COc1cc(N[C@@H](C)CCCN)c2nc(OCc3ccc(F)cc3)ccc2c1	84733286	UPSCWHQASQUSIB-HNNXBMFYSA-N	383.467	4.501	0	1	GJAF	
O=C(Nc1cc(-c2ccccc2)on1)Nc1cccc2c1[C@H]1CCCCN1C2=O	95579075	UYYVTWAESUFHHO-QGZVFWFLSA-N	388.427	4.666	0	1	GJAF	
C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3C)c2c1	103297818	LCQWLDFAXQYZBN-UHFFFAOYSA-N	383.249	4.569	0	1	GJAF	
COc1cc2c[n+]([O-])cc(Cc3ccc4oc5ccccc5c4c3)c2cc1OC	145114550	PABBWTRUMVHRKG-UHFFFAOYSA-N	385.419	4.981	0	1	GJAF	
CC1=CCC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COc1ccon1	253689936	RNLUPUVGZUMYIA-FMIQGQKWSA-N	387.520	4.969	0	1	GJAF	
COc1ccc2c(c1)c(-c1nc3ccccc3n1C(=O)c1ccccc1)cn2C	473104960	QQZCAFVIYFMIPB-UHFFFAOYSA-N	381.435	4.892	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(C)c(F)cc3[nH]2)cc1	586949465	XARPLRKFXSXHMY-UHFFFAOYSA-N	395.459	4.787	0	1	GJAF	
COc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(OC)cc1O	586990194	AXGUASIWYOGWQL-UHFFFAOYSA-N	399.402	4.542	0	1	GJAF	
CSC[C@@]1(c2ccc(C(F)(F)F)cc2)CC(=O)c2cc(C)cc(N)c2O1	587382331	OXVZNYIOCSCZKW-GOSISDBHSA-N	381.419	4.820	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CC(C)(C)c4ccc(Br)cc41)[C@@H](C2)C3=O	587416630	DPVGSKFOFJSLES-KKSFZXQISA-N	399.284	4.782	0	1	GJAF	
O=C1CC2(CCC(O)(c3cccc(F)c3)CC2)Oc2c1ccc1c2CCCC1	587504974	PDYNLIPQCOGMEY-UHFFFAOYSA-N	380.459	4.870	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)cnc1Cl	587554942	YPNLLJCLVBXVMC-CRAIPNDOSA-N	388.206	4.797	0	1	GJAF	
COc1cccc2c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c12	587591760	WWVYIPRGKFJZRF-WMZHIEFXSA-N	387.391	4.585	0	1	GJAF	
COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1C	587594597	OXZCMHCFXHAWCD-OFNKIYASSA-N	376.408	4.721	0	1	GJAF	
Cc1ccc2c(c1)[C@@]1(CCCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587613003	XGGDFPZOVGBLPM-XUZZJYLKSA-N	388.419	4.730	0	1	GJAF	
CCN(CC)c1ccc(-c2nn(-c3ccc(C)cc3)c(=O)c3ccccc23)c(O)c1	587665623	SUYWUQLSUBSRDZ-UHFFFAOYSA-N	399.494	4.913	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(=O)c2ccc(Cl)cc2)N1	587698707	JADIFSPSCKSSIC-YPMLDQLKSA-N	396.687	4.874	0	1	GJAF	
Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n(C2CCCC2)n1	587764216	PCNCPJLFGRJWAA-WLRWDXFRSA-N	392.316	4.832	0	1	GJAF	
CC(C)Oc1ncccc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587771399	SCRLETNFSGMYKP-BLVKFPJESA-N	393.300	4.568	0	1	GJAF	
Cc1cc(C)c2c(c1)[C@@]1(CCO2)N[C@H](C)Cc2ccc(F)c(Br)c21	587837040	YXIYVVJHBTVSLS-ZUOKHONESA-N	390.296	4.765	0	1	GJAF	
CC(C)[C@]1(c2ccsc2N)N[C@H](C)Cc2cc(Br)c(F)cc21	587843308	IJTWWUIGDNTRSU-BMLIUANNSA-N	383.330	4.666	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc2ccccc2cc1O	587870785	RJNSEFSTQHCJRC-UHFFFAOYSA-N	376.387	4.635	0	1	GJAF	
O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2C2(CCC3(CCCC3)CC2)N1	962693684	ASEHMFVBBMJFEZ-MRXNPFEDSA-N	385.401	4.773	0	1	GJAF	
CCCCSc1nsc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)n1	1658635	ZSHVVFGBNGXFTD-UHFFFAOYSA-N	397.525	4.918	0	1	GJAF	
Cc1cc(=O)n(Cc2ccc(F)cc2Cl)c2c1c(C)nn2-c1ccccc1	8605789	PKZROIHDXSGBEA-UHFFFAOYSA-N	381.838	4.645	0	1	GJAF	
Fc1ccc([C@@H]2NCCO[C@]23CC[C@@H](c2ccc(C(F)(F)F)cc2)CO3)cc1	26507069	IZODHVFEPMELEF-UXPWSPDFSA-N	395.396	4.796	0	1	GJAF	
O=C(Nc1ncc(C(F)(F)F)o1)[C@H]1c2ccccc2Oc2c(F)cccc21	38623491	YZKXRUFKGGBNGB-AWEZNQCLSA-N	378.281	4.709	0	1	GJAF	
N[C@@H]1CCCN(Cc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)cc2)C1	45168778	OQGXVATZPCOFJL-GOSISDBHSA-N	388.540	4.882	0	1	GJAF	
CCCC[C@@H]1CN2[C@@H](CC[C@@H](C)[C@H]2c2ccc(Br)cc2)C(=O)O1	64649436	DGYXEKWZWITCNQ-ZSGPHXLJSA-N	380.326	4.706	0	1	GJAF	
Cc1nc2ccccc2n1C1C[C@@H]2CC[C@@H](C1)N2Cc1nccn1-c1ccccc1	101787282	SFUCMNBDNQPXLU-SFTDATJTSA-N	397.526	4.899	0	1	GJAF	
COc1cc(NS(=O)(=O)c2ccccc2)ccc1-c1cncc2ccccc12	114028083	YFZYUJXYXLVEHJ-UHFFFAOYSA-N	390.464	4.711	0	1	GJAF	
Cc1cc(CNC(=O)c2c(Cl)cccc2Cl)ccc1-c1cc[nH]c(=O)c1	147245290	CDCUWQFSGRLNTF-UHFFFAOYSA-N	387.266	4.587	0	1	GJAF	
Cc1ccc(CN2CCN([C@@H](c3ccccc3)[C@@H](O)c3ccccc3)CC2)cc1	169327123	HDPKUJDMSMTHRA-UIOOFZCWSA-N	386.539	4.588	0	1	GJAF	
COC(=O)c1c(/C=C/c2ccc(OC)cc2)cc(OC)c(CC=C(C)C)c1O	207997320	VTKOVOQBCQZBHT-JXMROGBWSA-N	382.456	4.875	0	1	GJAF	
CCOC(=O)c1c(O[C@@H]2C[C@@H](C)C[C@@H](C)C2)cc(Cc2ccccc2)nc1O	299844819	LTKIRDKUFBSJQP-MNZLEMJZSA-N	383.488	4.758	0	1	GJAF	
Clc1cc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2cc1Cl	587085322	SSPMAZHVKLEGBL-UHFFFAOYSA-N	382.682	4.697	0	1	GJAF	
Fc1c(F)c(F)c2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2c1F	587085455	UBUREDZJPYTDBH-UHFFFAOYSA-N	378.716	4.897	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c2c1	587165539	YUWDSXPKWBAQDM-UHFFFAOYSA-N	396.425	4.845	0	1	GJAF	
CN(C)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587332345	DLDNCKMOSKCRGI-ISKFKSNPSA-N	391.442	4.872	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCOc3ccc(F)cc32)[C@H]1c1ccc(F)cc1	587337195	RDYSRSFZQFILOE-GMAHTHKFSA-N	394.373	4.707	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N(C)C)(C13CC4CC(CC(C4)C1)C3)O2	587387183	NWAFWCFBRVYGBC-UEWXPTMKSA-N	380.532	4.573	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc4cc(F)c(F)cc4nc1Cl)[C@@H](C2)C3=O	587428519	PALZROQKMXOENP-WLRWDXFRSA-N	387.769	4.664	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(N)cc1)(c1ccc(CC)o1)CC2=O	587473612	YSAFVRFPYYKARC-DEOSSOPVSA-N	391.467	4.991	0	1	GJAF	
CCOC(=O)C(F)(F)[C@@H]1CCC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587500473	PDUJWCUKUDEXIF-VFNWGFHPSA-N	392.442	4.658	0	1	GJAF	
O=Cc1ccnc(-c2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccn2)c1	587513334	CLOARALRJAQZLZ-HSZRJFAPSA-N	384.435	4.541	0	1	GJAF	
CCn1cc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1	587516676	UOZLXCXELWJIMF-RUZDIDTESA-N	386.495	4.999	0	1	GJAF	
O=C(O)Cc1c(-c2cc(Br)ccc2O)[nH]c2ccc(F)c(Cl)c12	587627925	CNEWNRATCYKTSQ-UHFFFAOYSA-N	398.615	4.723	0	1	GJAF	
COc1ccc(Cl)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587694347	HFEDJBWRJBDMIM-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
CC(C)C[C@]1(c2cccnc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587773490	JENRHXHPEZKEOS-ORAYPTAESA-N	377.301	4.807	0	1	GJAF	
COc1ccc([C@H](C)[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587804619	BKHPSCZSMYYWNG-UYSIFFEZSA-N	378.285	4.976	0	1	GJAF	
CCO[C@@H]1C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1(CC)CC	587814359	YUNHQKRXKHPRKY-WILYLXEWSA-N	384.333	4.933	0	1	GJAF	
COc1ccc(C[C@H](C)c2nc3cccc(Br)c3[nH]2)cc1OC	587926196	KMQAKIFNOXOKNO-NSHDSACASA-N	375.266	4.689	0	1	GJAF	
CCCCOc1ccc(OCCCC)n1-c1cnc(C)c(Br)n1	587941574	QBZLYWNPTBWHAC-UHFFFAOYSA-N	382.302	4.696	0	1	GJAF	
COCC[C@]1(C(C)C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3	961751603	SEEOZHATNZMCAG-QHCPKHFHSA-N	388.552	4.726	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OCCN3CCCC3)cc2)N1	962955005	XNCOYBDFLORVSN-DVECYGJZSA-N	389.543	4.656	0	1	GJAF	
Cc1cc(-c2c(O)[nH]c3cc(Cl)c(-c4ccc(N(C)C)cc4)cc3c2=O)on1	1772592257	LKNKFXYQFSAEJF-UHFFFAOYSA-N	395.846	4.584	0	1	GJAF	
Cc1cc(Oc2ncccc2Br)ccc1-c1c(C)ncc2nccn12	1857582584	VBEPKACDKHSZBX-UHFFFAOYSA-N	395.260	4.963	0	1	GJAF	
CN[C@H]1C[C@H]2[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@H]12	1857773673	OEHOKGCCAHQPEL-YQFJQCIFSA-N	380.576	4.676	0	1	GJAF	
COC(=O)[C@]1(C)CC[C@H](OC(C)=O)[C@]2(C)[C@@H]1CC[C@]13C[C@H](C)[C@@H](CC[C@@H]21)C3	1911575732	LUWUAZYLCIBHIQ-WUINYPSOSA-N	376.537	4.750	0	1	GJAF	
CC(C)c1ccc(Nc2ncc3c(n2)CCN(C(=O)NC2CCCCC2)C3)cc1	61905895	XPLNMHDRPDNMIH-UHFFFAOYSA-N	393.535	4.744	0	3	GJAF	
CC(C)C[C@@H]1C[C@@]2(C=C[C@H](C(C)C)CC2)Oc2c(C=O)c(O)c(C=O)c(O)c21	15210050	IGHWKBGONDMTMG-PXAQALGRSA-N	386.488	4.996	0	1	GJAF	endogenous,in-man
O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2-c2ccc(F)cc2)O1	29480070	VMMVXGKAALDTIC-XEVLESSRSA-N	381.230	4.879	0	1	GJAF	
Oc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cc1	45319588	PSVXRLREKMJAQO-UHFFFAOYSA-N	394.544	4.519	0	1	GJAF	
CCCN(CCC)c1nc2c(c(-c3c(C)cc(C)cc3C)c(C)n2C)c(=O)n1C	71329663	YJJWTYBCQTVPNB-UHFFFAOYSA-N	394.563	4.799	0	1	GJAF	
CCOc1ccc(-c2cc(NCCc3ccc(OC)c(OCC)c3)ncn2)cc1	82162254	PFYPTGADAVTEAH-UHFFFAOYSA-N	393.487	4.604	0	1	GJAF	
Cc1cnc(-c2cnc(NCCOc3ccccc3)nc2-c2ccccc2F)o1	82175523	DUKSQCBCPSQZNG-UHFFFAOYSA-N	390.418	4.737	0	1	GJAF	
CCCCNC(=O)c1cnc(N(C)CC)nc1-c1ccc(-c2ccccc2)cc1	82217298	NXPHDYGZWZOXSO-UHFFFAOYSA-N	388.515	4.797	0	1	GJAF	
O=C1C[C@H](c2nc(-c3cccc(F)c3)no2)CN1c1ccc(Cl)c(Cl)c1	84688215	PUTREMCPCDHEAC-NSHDSACASA-N	392.217	4.703	0	1	GJAF	
CCOC(=O)N1CCC(C(=O)Nc2ccc3c(c2)C(C)(C)CCC3(C)C)CC1	84710132	HFZAMRRLNQGUFF-UHFFFAOYSA-N	386.536	4.843	0	1	GJAF	
C[C@H](Oc1ccccc1)c1cn(-c2ccc3oc(-c4cncs4)nc3c2)nn1	95602253	ZYJZCTJYNQBLIL-ZDUSSCGKSA-N	389.440	4.672	0	1	GJAF	
Cn1[nH]c2c(COc3ccc(-c4cc(F)c(F)cc4F)cc3)cccc2c1=O	96269832	MAHFCXHYMWHYNQ-UHFFFAOYSA-N	384.357	4.530	0	1	GJAF	
CC1=NC(C)=C(C(=O)OCCSc2ccccc2)[C@@H](C)/C1=C(\O)OC(C)C	100038068	RWGSJJJPLHFLAH-DIGCTUSJSA-N	389.517	4.901	0	1	GJAF	
CCN1C(=O)S/C(=C\c2ccc(-c3cc(=O)c4ccccc4o3)cc2)C1=O	103281931	GQVWCQIVHLLVTF-ODLFYWEKSA-N	377.421	4.516	0	1	GJAF	
COc1cccc([C@@H]2OC(c3sc4ccccc4c3Cl)=NN2C(C)=O)c1	222262685	RZQKLTGNLPFAFE-IBGZPJMESA-N	386.860	4.802	0	1	GJAF	
COc1cc(C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\C)CCCC2(C)C)ccc1O	238732279	QPLFPJVRXCJSMX-KVCVBLJFSA-N	388.504	4.780	0	1	GJAF	
COc1cc2nc(-c3ccoc3COc3ccc(C=O)cc3)[nH]c2cc1Cl	586900122	DFAMBXSAYLZYEV-UHFFFAOYSA-N	382.803	4.876	0	1	GJAF	
Cc1cc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2cc1C	586958658	HBYRGHAVJZLRND-HSZRJFAPSA-N	391.334	4.683	0	1	GJAF	
Cc1nccc2nc(-c3cc(Br)c(Br)n3C(C)C)[nH]c12	587005052	KZLGVFBBPYORLL-UHFFFAOYSA-N	398.102	4.841	0	1	GJAF	
Cc1cc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2cc1F	587153983	HYZZXIIMEUXZKI-UHFFFAOYSA-N	399.422	4.617	0	1	GJAF	
Cc1nc(N(C)C)ncc1-c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1	587195915	OJYDFXCGIVUTEI-UHFFFAOYSA-N	386.484	4.671	0	1	GJAF	
C[C@]1(c2cc(C=O)cs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587379199	XGSWRMZPYLFVPB-PZJWPPBQSA-N	382.412	4.680	0	1	GJAF	
CCOc1cc(Cl)c([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC	587419498	DPRKQLNIVPLGAM-SPLOXXLWSA-N	388.847	4.635	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(-c4ccc(F)nc4)ccc1F)[C@@H](C2)C3=O	587427944	MCIFYBIBKGJIML-AOMKIAJQSA-N	379.362	4.524	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1cccnc1)(c1ccc(F)c(F)c1)CC2=O	587467481	SMFSELQWWHRISP-QHCPKHFHSA-N	395.405	4.927	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCOc1c(Cl)cccc12	587552422	RMUTXPYQUUQYCF-AVRDEDQJSA-N	394.810	4.685	0	1	GJAF	
C[C@]1(/C=C/N2CCCCCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587594162	LQFZRBXEIPSEAM-CKSDJQNESA-N	379.456	4.502	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)ccc3nccn23)N1	587704641	KDIZXFHDSLYHOZ-XXFAHNHDSA-N	394.675	4.513	0	1	GJAF	
CCOC(=O)[C@@H]1CCC[C@H]([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C1	587800685	YGVXXUQMIYYVPF-BFPDHSSHSA-N	398.316	4.533	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1ccc(F)cc1Cl	587870909	LGEGINGTEJSWQV-UHFFFAOYSA-N	392.789	4.600	0	1	GJAF	
Nc1cc(-c2ccccc2)sc1C(=O)n1nc2cc1Oc1ccc(F)cc1-2	587875819	KBLYAEDLLPVEOO-UHFFFAOYSA-N	377.400	4.794	0	1	GJAF	
N=c1[nH]cncc1-c1nc(-c2c(-c3ccc(F)cc3)[nH]c3ccccc23)cs1	587923014	LQGFOQVJQZTZGU-UHFFFAOYSA-N	387.443	4.967	0	1	GJAF	
COc1ccc2c(c1)C[C@H](c1nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]1)CC2	587947664	ZUSREUZANYGWCQ-QGZVFWFLSA-N	384.483	4.675	0	1	GJAF	
C[C@H](Oc1cncc(-c2cnc(=N)[nH]c2)c1)c1c(Cl)ccc(F)c1Cl	1857654158	ATPYDXUUBCDYKQ-VIFPVBQESA-N	379.222	4.537	0	1	GJAF	
CCCCC[C@@H]1C[C@H](CNC)[C@]2(C1)C[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)CCC[C@@]1(O)C2	2356349600	JQSWXBHMCRTKRJ-FPEOOWSBSA-N	377.613	4.511	0	1	GJAF	
CC(C)Oc1ccc(CN2CC[C@]2(C)C(=O)Nc2cnc3ccccc3c2)cc1	61908524	BYRKKIPKNWSMTF-XMMPIXPASA-N	389.499	4.625	0	3	GJAF	
CCN1CCN(P2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)CC1	3212501	XXEXYAXIGNDEHX-UHFFFAOYSA-N	380.428	4.929	0	1	GJAF	
CC(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1	4617984	CZHCAXCFKXFYRK-JLHYYAGUSA-N	381.435	4.923	0	1	GJAF	
COc1ccc2c(c1C)C=C[C@]13C(=C(C)C(=O)[C@@H]1[C@@H](C)C(C)(C)O)CC[C@@]23C	13308916	KEJYTPFHXXTRCU-GYWBCQJVSA-N	380.528	4.991	0	1	GJAF	biogenic
Cc1cc(=O)c(Oc2ccc(Cl)cc2F)c(-c2ccc([S@](C)=O)cc2)o1	13977522	NFRYFKOUAODBAF-AREMUKBSSA-N	392.835	4.937	0	1	GJAF	
NCCN(C(=O)COc1ccc2ccccc2c1)C1CCC2(CCCCC2)CC1	28825795	XZBPEHLEYCPQBU-UHFFFAOYSA-N	394.559	4.899	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](C(=O)c5ccc[nH]5)CC[C@H]4[C@H]3CC[C@@H]12	34801322	OWMWQKPUPFZUNE-PEDPXRSFSA-N	382.548	4.677	0	1	GJAF	
Cc1ccc2c(c1)CCN(c1nc(C(=O)c3ccc(F)cc3)nc(C)c1C)[C@H]2C	64540989	NDPWNYHOSUSGHU-KRWDZBQOSA-N	389.474	4.896	0	1	GJAF	
Cc1cccc(-c2nc(NCC3CC3)ncc2C(=O)N(C)C2CCCCC2)c1	82145529	GOMYEVHBCDGUAE-UHFFFAOYSA-N	378.520	4.679	0	1	GJAF	
CC(C)(C)CC(=O)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2	95559789	AZPPDHHCSSDRFN-UHFFFAOYSA-N	398.519	4.873	0	1	GJAF	
COc1ccc(Oc2c(Cl)cnn(Cc3ccc4ccccc4c3)c2=O)cc1	95596188	HYVDZHNYENLPFT-UHFFFAOYSA-N	392.842	4.899	0	1	GJAF	
Cn1cc(NC(=O)c2ccc(F)cc2)c(Oc2cccc(C(F)(F)F)c2)n1	103290644	HQARNMSMROTZHB-UHFFFAOYSA-N	379.313	4.623	0	1	GJAF	
COc1c(F)cccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1	169340926	GEBUMAFBUKDPJZ-UHFFFAOYSA-N	378.403	4.647	0	1	GJAF	
COC(=O)C1=C(C)N=C2C[C@@H](C)CC(=O)[C@H]2[C@@H]1c1ccc(-c2ccccc2)cc1	169728325	AYYPLSZKGYXRJW-PQRODAJWSA-N	387.479	4.954	0	1	GJAF	
CCCC[C@@H](O)C1=CC[C@]23CCN(CC4CC4)[C@@H](Cc4ccc(OC)cc42)[C@H]3C1	195369989	SUMQXEVYTGKYAA-ZJSPYRCASA-N	395.587	4.861	0	1	GJAF	
FC(F)(F)C(F)(F)c1cc2nc(C[C@H]3OCCc4ccsc43)[nH]c2cn1	587037093	RRXZZLHTPRRUCK-LLVKDONJSA-N	389.349	4.530	0	1	GJAF	
COC(=O)c1ccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1OC	587048597	IRRXBOZQUZSWBO-WDEREUQCSA-N	391.254	4.936	0	1	GJAF	
Fc1cnc(Cl)c2nc(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)[nH]c12	587080512	FIARFTTWOJVSTH-UHFFFAOYSA-N	399.216	4.781	0	1	GJAF	
Fc1ccc(-c2cn3c(Cc4nc5ccc(Cl)nc5[nH]4)csc3n2)cc1	587166657	ZBXKDNDECLQFAE-UHFFFAOYSA-N	383.839	4.717	0	1	GJAF	
Cc1c(Br)cc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2c1C	587170817	FJDPQPUGTRVASE-UHFFFAOYSA-N	391.240	4.539	0	1	GJAF	
Fc1ccc(I)cc1-c1nc2cc(Cl)cc(F)c2[nH]1	587182699	ORVWDVXYTWKDNF-UHFFFAOYSA-N	390.558	4.766	0	1	GJAF	
CCCn1ncc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587338258	BYSCMIAPRIGPDY-GMAHTHKFSA-N	394.446	4.721	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(OC(=O)c3cccs3)c1)O2	587414812	WDPSSMDYYKWSGQ-GOSISDBHSA-N	379.437	4.564	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccc(OCc4ccccc4F)c1)[C@@H](C2)C3=O	587425806	HUPDKKNAFRCKIZ-YADARESESA-N	390.410	4.902	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-n3nc(C)cc3C)cc1)CC2=O	587476858	RMGCTISFPBNOOA-JOCHJYFZSA-N	376.456	4.854	0	1	GJAF	
CCC(=O)Oc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587523523	JSIPDKFPZAQBIJ-FQEVSTJZSA-N	380.440	4.596	0	1	GJAF	
CC(C)(C)c1ccc([C@]2(C(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587528509	AMVNALLJLGXOCS-DEOSSOPVSA-N	378.468	4.808	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCc1ccc(Cl)cc1C2	587553279	VDOXZPGSPYAIOP-OFNKIYASSA-N	392.838	4.935	0	1	GJAF	
COc1cccc2c1[C@@]1(CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587600105	LAVFMUGZUBNPGU-XUZZJYLKSA-N	388.419	4.594	0	1	GJAF	
Cc1cc(C)c2c(c1)[C@]1(CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608092	JMYQGNJQVILIJL-RDPSFJRHSA-N	388.419	4.649	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(=O)O)cc2Cl)N1	587695960	OLLXPKDLEBDPHR-ZKANADHPSA-N	398.659	4.563	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2N2CCCC2)N1	587764465	FQYUDNCTVCQJKB-XCLFUZPHSA-N	389.312	4.812	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nc(C2CC2)cc(C(F)(F)F)n1	587870715	GWFYMXHUISWUIJ-UHFFFAOYSA-N	392.356	4.763	0	1	GJAF	
COc1cc(C2(c3nc4c(Cl)c(Br)cnc4[nH]3)CC2)ccc1C	587924993	IGRTYHCBHVXJQN-UHFFFAOYSA-N	392.684	4.771	0	1	GJAF	
CC1=C([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)C(C)(C)CCC1	962635861	KOYPFVSEKJBFBY-NVXWUHKLSA-N	383.410	4.752	0	1	GJAF	
CCn1cc([C@@]2(C)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c2ccccc21	962637904	UKQVVLAEVJBPAT-GYCJOSAFSA-N	378.516	4.818	0	1	GJAF	
CC(C)(C)OC(=O)C[C@]1(C2CC2)c2ccsc2CCN1Cc1cccnc1	962998323	VDAATAAFWJKRGF-QFIPXVFZSA-N	384.545	4.539	0	1	GJAF	
O=C(O)c1cccc2c1CCN[C@H]2c1ccc(-c2ccc(C(F)(F)F)cn2)cc1	963133898	UKRVJLDMORYGJM-FQEVSTJZSA-N	398.384	4.701	0	1	GJAF	
CC(C)NC(=O)[C@]1(C)CCCN1C(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C	61928454	MVCOTTQIOQVJPF-DEOSSOPVSA-N	384.564	4.555	0	3	GJAF	
O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@@H](c3cccs3)[C@@H]12	6498608	OPAODMCTWKLSLB-MSOLQXFVSA-N	394.525	4.677	0	1	GJAF	
CN(C)[C@H]1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1	28116503	LJZCBRBAZOERPC-DEOSSOPVSA-N	385.511	4.746	0	1	GJAF	
O=C1Nc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2ccoc2)CC1	28568065	IVKNLZSKZHRHJH-QHCPKHFHSA-N	387.483	4.881	0	1	GJAF	
CCCOC(=O)c1ccc(Cl)cc1NC(=O)c1ccccc1Br	28956596	JMMMQSRPCLRBIE-UHFFFAOYSA-N	396.668	4.922	0	1	GJAF	
CCCCN1C[C@H]2CC[C@H](OCc3ccccc3)[C@@H]1CN2Cc1ccccc1	36286658	BAWRLAUIQOALAY-DSITVLBTSA-N	378.560	4.721	0	1	GJAF	
Cc1ccccc1-n1cc(Cn2c(-c3cccc(F)c3)nc3ccccc32)nn1	40379809	PKXWOXJMKYFOPP-UHFFFAOYSA-N	383.430	4.780	0	1	GJAF	
CCCCCNC(=O)C1=C(C)Nc2ccnn2[C@H]1c1ccc(Cl)c(Cl)c1	40412876	ZHCFAJLRTANAHT-SFHVURJKSA-N	393.318	4.785	0	1	GJAF	
C[C@@]1([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)CC=CC(=O)N1	64361274	PZYIIFFQINTDON-JAMZIUPYSA-N	383.576	4.761	0	1	GJAF	
CN1CC[C@H](NC(=O)Nc2cccc3[nH]ncc23)c2ccc(C(C)(C)C)cc21	66079718	KPCFWSVQPNEWBB-SFHVURJKSA-N	377.492	4.563	0	1	GJAF	
COc1cccc(-c2nc(CNCc3ccccc3OC(F)(F)F)co2)c1	72142273	OATOIBBCEXCALR-UHFFFAOYSA-N	378.350	4.539	0	1	GJAF	
COc1ccc(CCNCc2coc(-c3cccc4ccccc34)n2)cc1OC	72182462	GYTDHMRELZIISX-UHFFFAOYSA-N	388.467	4.844	0	1	GJAF	
C[C@@H]1C[C@H](Nc2cncc(Oc3cccc(N4CCOCC4)c3)n2)CC(C)(C)C1	82068736	PXUXLNXNMRIFES-MSOLQXFVSA-N	396.535	4.732	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)c1c(N2CCCC2)cc(-c2ccccc2)oc1=O	84738962	NASMCIGJNRNZRM-UHFFFAOYSA-N	394.858	4.813	0	1	GJAF	
COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)CCC3)C[C@H](C)[C@H](C)C2	95596197	UYCUEIUSIQQSOB-UONOGXRCSA-N	382.500	4.945	0	1	GJAF	
CCCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1cccnc1	100703470	UQHKCYTYUMKNDR-OAHLLOKOSA-N	396.516	4.929	0	1	GJAF	
Cc1c(C(F)(F)F)noc1OCC(=O)N(C)c1ccccc1-c1ccccc1	103189921	JFNNPZNWRTXMCU-UHFFFAOYSA-N	390.361	4.711	0	1	GJAF	
CCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1	169020782	SKIYXMOTQIREJJ-TYKWCNGQSA-N	398.591	4.666	0	1	GJAF	
Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncc(C2CC2)cn1	299865099	NDZPGBQKBHHQIM-UHFFFAOYSA-N	386.402	4.706	0	1	GJAF	
O=C1CCC[C@@H](c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)CC1	586884197	LJEZPRNEBMTDAU-MRVPVSSYSA-N	391.187	4.841	0	1	GJAF	
CCOC(=O)c1cccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586989361	GGTSFDAHEJWSJA-UHFFFAOYSA-N	395.414	4.996	0	1	GJAF	
Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(C(C)(C)C)cc4[nH]3)cc12	587038018	PBMUQCZREOPYON-GFCCVEGCSA-N	395.532	4.608	0	1	GJAF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(Br)cnc3[nH]2)c1	587050219	GBOSHAKHYXZCKA-UHFFFAOYSA-N	393.672	4.635	0	1	GJAF	
Nc1ncc(Cl)nc1-c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1	587086356	HGTKLVLDZFHNID-UHFFFAOYSA-N	378.848	4.532	0	1	GJAF	
Cc1cc(Br)c2[nH]c(-c3ccnc(OCC(F)(F)F)c3)nc2c1	587091304	IDJKQFOAINLIJK-UHFFFAOYSA-N	386.171	4.637	0	1	GJAF	
COc1cc2nc(-c3cc(F)ccc3-n3cnc4ccccc43)[nH]c2cc1OC	587158631	IGJCYAZOSWJKJA-UHFFFAOYSA-N	388.402	4.725	0	1	GJAF	
COc1cc(F)ccc1-c1cccc(Cc2nc3cccc(C(=O)O)c3[nH]2)c1	587159221	NFKNZOFHFYPNMN-UHFFFAOYSA-N	376.387	4.667	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1sc(Nc3ccccc3)nc1C)O2	587414274	SXPWOBSWHHUWTH-OAQYLSRUSA-N	379.485	4.966	0	1	GJAF	
COc1ccc(Oc2ncc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)s2)cc1	587414678	UNISCDIWMSCWJY-QGZVFWFLSA-N	382.441	4.541	0	1	GJAF	
C[C@@]1(c2ccc(Br)cc2N)CC(=O)c2ccc3c(c2O1)CCCC3	587501760	KCAFEPKANMDFNL-FQEVSTJZSA-N	386.289	4.791	0	1	GJAF	
C/C=C\C[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C[C@@H]1CC(=O)OC	587525479	PCYCDQCEONCRIA-DTADTWHBSA-N	382.500	4.825	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1nc2ccc(F)cc2s1	587572552	VWNGLEYMAIQRFO-PXNSSMCTSA-N	393.395	4.844	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(=O)c2ccc(Cl)cc2)N1	587704423	UCHQIRFZVGZHBN-MGNBDDOMSA-N	396.687	4.874	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3ncccn3)c2)N1	587776595	YEKZAIKTNQRDDU-HXPMCKFVSA-N	398.279	4.669	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3cccnc3)CCC2)N1	587780123	YPWOISMQCRTWJL-XCLFUZPHSA-N	387.296	4.980	0	1	GJAF	
OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3o2)CC1	653895013	KGFWRFDEYGDLSQ-UHFFFAOYSA-N	384.907	4.788	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OCC(F)F)c(OC)c2)N1	962964947	ZIAFSRHVRAUWLL-QKKBWIMNSA-N	386.442	4.834	0	1	GJAF	
Cc1ccc(C)c(-c2nc3c(C)cccn3c2[C@H]2NCCc3ccc(O)cc32)c1	963329105	LLBKRLUWOHTHQQ-QFIPXVFZSA-N	383.495	4.867	0	1	GJAF	
CC(=O)NCc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1	1772573336	ZJOYZMIQSXLMBW-UHFFFAOYSA-N	386.377	4.542	0	1	GJAF	
COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(C(C)(C)C)cc2)cc1OC	1911579900	JCPLHOXFLXPQPY-AZUAARDMSA-N	382.500	4.576	0	1	GJAF	
CC(C)[C@H](C)N(Cc1ccc(C(=O)O)cc1)C(=O)c1ccc2ccccc2n1	12725947	UYJBKYSRNLCNAA-INIZCTEOSA-N	376.456	4.620	0	3	GJAF	
COc1ccc(F)cc1-c1ccc2c(c1)N(CCc1ccccc1)C(=O)COC2	205211719	BLVLYVIAGBHOAQ-UHFFFAOYSA-N	391.442	4.607	0	3	GJAF	
CC(C)=CCC/C(C)=C/CC[C@H](C)CCO[P@@](=O)(O)OP(=O)(O)O	8216158	UGQVBUXMCRXOIF-HNRFISLBSA-N	384.346	4.712	0	1	GJAF	in-vitro
Oc1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2c1C1CCCC1	14945412	PVZBVJXRCNTAAW-UHFFFAOYSA-N	390.487	4.573	0	1	GJAF	
O=P(O)(O)[C@@H](c1cccc2ccccc12)[C@@H](O)c1ccc2ccccc2c1	27876661	YEJKGNXDZNPHHC-VXKWHMMOSA-N	378.364	4.945	0	1	GJAF	
COc1ccc(CCC(=O)N[C@@H](CCN(C)C)c2ccc3ccccc3c2)cc1	28654045	OHTKSXCHAZGIBC-DEOSSOPVSA-N	390.527	4.590	0	1	GJAF	
CCCc1nc(C)c2c(OCCCc3ccccc3)nc3ccc(OC)nc3n12	49037503	YTHBIMNEJCMPJN-UHFFFAOYSA-N	390.487	4.559	0	1	GJAF	
CC1=C(c2nc(-c3ccc(Cl)cc3)cs2)[C@@H](c2cccc(O)c2)NC(=O)N1	145335819	ZMAIXCVQAKGNIT-GOSISDBHSA-N	397.887	4.954	0	1	GJAF	
COc1ccc(N(C(=O)c2ccc(Cl)cc2)C2=C[C@@H]3CC[C@@H](C2)N3C)cc1	169304259	WANGWYYURVCAGD-OALUTQOASA-N	382.891	4.746	0	1	GJAF	
O=S(=O)(c1ccccc1)[C@H]1C[C@H]2O[C@H]1C(c1ccccc1)=C2c1ccccc1	299806117	KAXFQSVSPWDWLG-ZFGGDYGUSA-N	388.488	4.611	0	1	GJAF	
COc1ccc(-c2nc(CC(=O)c3cccc(Cl)c3)nc3ccsc23)cn1	299821676	LSUQURQNBHDPOG-UHFFFAOYSA-N	395.871	4.841	0	1	GJAF	
COc1ccc(-c2nc3ncccn3c2-c2nc3cc(Cl)ccc3[nH]2)cc1	473153260	ZOSKEZXVNJEKRN-UHFFFAOYSA-N	375.819	4.602	0	1	GJAF	
Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(Cl)c1	473154397	HATXMKFRRQUAFD-UHFFFAOYSA-N	394.814	4.603	0	1	GJAF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3c(C(=O)O)cc(F)cc3[nH]2)cc1	586879931	VABUHABYPMBSIW-UHFFFAOYSA-N	390.370	4.741	0	1	GJAF	
Cc1ccc([C@@H](C)[C@H](O)c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1	586886231	FMHKLZMFIFLFGW-BMIGLBTASA-N	385.336	4.758	0	1	GJAF	
Cc1cc(C)n([C@H]2CCc3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C2)n1	586986379	ARKXZNOZVCYHCH-HNNXBMFYSA-N	395.462	4.695	0	1	GJAF	
COc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(O)c1OC	586990803	FPFMAQPZFJWCMN-UHFFFAOYSA-N	399.402	4.542	0	1	GJAF	
CC(=O)[C@@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340089	WVIDGKYATLPEDD-GMAHTHKFSA-N	394.373	4.514	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(NC(=O)c3ccccc3)c1)O2	587388593	FDFLVRRCKREYBD-DEOSSOPVSA-N	386.451	4.710	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccs1)(c1oc3ccccc3c1N)O2	587411903	GDQCYXJNZXCRKZ-JOCHJYFZSA-N	390.464	4.876	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1ccc(CC)cc1)CC2=O	587490861	SHZHKWGDXIRZHY-QHCPKHFHSA-N	382.456	4.633	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCOc3cc4c(cc31)CCC4)CC2=O	587493855	WKWQCLRVMPDHPX-XMMPIXPASA-N	378.468	4.867	0	1	GJAF	
C[C@@]1(c2ccc(O)cc2Br)CC(=O)c2ccc3c(c2O1)CCCC3	587505100	UNVYKEVUSWSCAQ-FQEVSTJZSA-N	387.273	4.914	0	1	GJAF	
O=C1C[C@](CCc2ccccc2)([C@@H]2CCCNC2)Oc2c1ccc1c2CCCC1	587527099	SWXCAQRSAZTECB-QFQXNSOFSA-N	389.539	4.902	0	1	GJAF	
CCc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC	587597709	ZXIPDTQVGPBPRL-NFBKMPQASA-N	376.408	4.666	0	1	GJAF	
CC(=O)CC(=O)Nc1ccc(NC(=O)c2c(C)[nH]c3c(C)cc(Cl)cc23)cc1	587627018	LTMBYEROAWGIRZ-UHFFFAOYSA-N	397.862	4.608	0	1	GJAF	
O=C(O)CCC(=O)Nc1c(-c2ccc(F)cc2F)[nH]c2ccc(F)c(Cl)c12	587629280	IDELZBHEJUKKLI-UHFFFAOYSA-N	396.752	4.709	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(Cl)c(N)c2)N1	587692083	JOFBAXIZCSSUJP-XYZCENFISA-N	383.692	4.622	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncc(C(F)(F)F)s2)N1	587722861	UICKGCHMNVYPFR-PWCHPLFNSA-N	395.219	4.687	0	1	GJAF	
COc1c(F)cccc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587723684	YRCPPNLPEHTJTO-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
COc1cccc(C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587811610	WPNPJBUXCLKHEX-BUXKBTBVSA-N	378.285	4.589	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(CN(C)C)cs2)N1	587846457	HNUFFSGQUALOTN-ADLMAVQZSA-N	397.357	4.509	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cc(F)c(F)cc4[nH]3)c(O)c2)cc1OC	587926986	MBXCERHDNJXSHP-UHFFFAOYSA-N	382.366	4.898	0	1	GJAF	
C[C@H]1C(=O)CC[C@H]1Cc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	587962848	KLXOKBREQZVUJI-SFYZADRCSA-N	375.188	4.502	0	1	GJAF	
COc1ccccc1CC[C@]1(C2CCCC2)NCCc2c(C(=O)O)cccc21	963131686	NNQSEBWJHARVJB-XMMPIXPASA-N	379.500	4.557	0	1	GJAF	
CN1CCC(Nc2nc(Nc3ccc(Cl)c(F)c3)nc3ccccc23)CC1	1772614587	UOEXZYXPOQLPOU-UHFFFAOYSA-N	385.874	4.672	0	1	GJAF	
Cc1cc(=O)oc2c(COC(=O)/C=C/c3ccccc3)c(OC(C)C)ccc12	1857578524	RPQZQAOJFDFWAJ-FMIVXFBMSA-N	378.424	4.645	0	1	GJAF	
O=C(Nc1cccnc1SC[C@H]1CCCN2CCCC[C@H]12)c1ccsc1	2356762816	WGWOYPOCDLSKKG-CRAIPNDOSA-N	387.574	4.752	0	1	GJAF	
Cc1cc(O)cc2c1[C@H](c1ccc(F)cc1)C[C@]1(CC(C)(C)N=C(S)N1)O2	13556610	YEAWPNXMKIQDLX-HRAATJIYSA-N	386.492	4.508	0	3	GJAF	
CCCCC[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccccc1	15937270	RVWOBVSTCYLIMN-XZOQPEGZSA-N	392.543	4.548	0	3	GJAF	
CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)CC2	36381556	XIUAEGMIDSHUCY-UHFFFAOYSA-N	385.558	4.792	0	3	GJAF	
Cc1nc2c3c(n1)N(c1ccc(Cl)cc1Cl)C[C@@H]3CCN2CC1CC1	3988333	YALBAQFFCQQJKN-ZDUSSCGKSA-N	375.303	4.947	0	1	GJAF	
O=C(NCc1c[nH]c2ccccc12)[C@H]1CCCN1Cc1cccc2ccccc12	13440187	CUWTVICBYHBSOX-XMMPIXPASA-N	383.495	4.602	0	1	GJAF	
Cc1ccc2cccc(OCc3c(C)ccc(N4CCC[C@H]4CO)c3C)c2n1	13490017	POLBDTQXKIYKEN-FQEVSTJZSA-N	376.500	4.700	0	1	GJAF	
O=C(Nc1ccccc1)N1CCN(Cc2ccc3c(c2)Cc2ccccc2-3)CC1	35900861	SOZACIXHIHSHMS-UHFFFAOYSA-N	383.495	4.608	0	1	GJAF	
C[C@H](COc1ccc2oc3ccc(OC[C@@H](C)CN(C)C)cc3c2c1)CN(C)C	39208138	AMQVBFBITJTPLW-ROUUACIJSA-N	398.547	4.739	0	1	GJAF	
CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CO[C@H]4O1	40866738	KVVONEJCGXZSJG-QRWMTAKDSA-N	376.537	4.704	0	1	GJAF	
CC(=O)c1cc([C@H](c2ccccc2)C(C)(C)C(=O)Nc2nccs2)ccc1O	72109317	SLUCUUURIXFPNS-IBGZPJMESA-N	394.496	4.848	0	1	GJAF	
Cc1cccc2nccc(NCCCNCCNc3ccnc4cccc(C)c34)c12	84727359	DMKMHBWEEBYKFG-UHFFFAOYSA-N	399.542	4.904	0	1	GJAF	
COC(=O)[C@@H]1[C@H](c2ccc(-c3cnc4ccccc4c3)cc2)C[C@H]2CC[C@H]1N2C	101034090	QYQBPUFRGNLMIF-CBJLPSGESA-N	386.495	4.641	0	1	GJAF	
OCC[C@@H]1CN(CC2CCCCC2)CCN1Cc1ccc(-c2ccccc2)cc1	103236858	HYJVYRBGCPGOSX-AREMUKBSSA-N	392.587	4.803	0	1	GJAF	
CCCS(=O)(=O)N(Cc1ccc(F)c(F)c1)c1cc2ccccc2s1	115230548	DSYDYBPTVPRQFP-UHFFFAOYSA-N	381.469	4.926	0	1	GJAF	
CCCCc1sc(NC(=O)c2ccc(O)c(O)c2)nc1-c1ccc(O)cc1	115806642	IWWPUAFCSVFQEX-UHFFFAOYSA-N	384.457	4.522	0	1	GJAF	
Cc1cc(Br)ccc1OCc1nc2c(Cl)c(Cl)cnc2[nH]1	586981020	JJIROGQJRFTNTL-UHFFFAOYSA-N	387.064	4.915	0	1	GJAF	
C[C@H](C(=O)OC(C)(C)C)c1cnc2ccc(O)c3c2c1-c1ccccc1C3=O	586989431	INXOXIHGVDBVFN-LBPRGKRZSA-N	375.424	4.597	0	1	GJAF	
Clc1ccc(Br)nc1-c1nc2c(Cl)c(Cl)cnc2[nH]1	587004867	AMLVBRBRHYGCKQ-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
CC(C)Oc1ccc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c2c1	587019438	NAHQOSIOINPHTL-UHFFFAOYSA-N	398.513	4.711	0	1	GJAF	
Clc1ncc(-c2nc3c(Br)ccc(Br)c3[nH]2)s1	587021369	JSEDWANIOKDVOC-UHFFFAOYSA-N	393.491	4.865	0	1	GJAF	
Cc1cc(Br)cc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12	587042379	SUXTXFQYUINDTI-HOTGVXAUSA-N	388.334	4.580	0	1	GJAF	
Clc1ccc(CN2CCC[C@H]2c2nc3ccnc(Br)c3[nH]2)cc1	587074340	SSGKATKAIAYJEH-AWEZNQCLSA-N	391.700	4.711	0	1	GJAF	
COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3c(Cl)ccnc3[nH]2)c1	587147669	XLYSHHGQMNNTBK-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
CC(=O)N[C@H](Cc1nc2ccc(OCc3ccccc3)cc2[nH]1)c1ccc(C)cc1	587216480	BYVWXFYEARZLRR-HSZRJFAPSA-N	399.494	4.870	0	1	GJAF	
C[C@]1(c2cc(F)ccc2N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339677	WLFZAJPCUZONCL-IFMALSPDSA-N	381.378	4.527	0	1	GJAF	
C[C@@]1(c2ccc3[nH]ncc3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587346076	KZXQSFBDHBHXSO-GMAHTHKFSA-N	388.398	4.682	0	1	GJAF	
C[C@]1(Cc2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348039	CLRYPEARLZENIA-JTHBVZDNSA-N	378.399	4.597	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2([C@H]3CCO[C@H]3C23CCCC3)[C@H]1c1ccc(F)cc1	587354814	BFGSSMAHTMFJMY-YCYVKTGYSA-N	394.442	4.608	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)cnc1Cl)CC2=O	587458252	IPCBAUHYDPOJHQ-OAHLLOKOSA-N	396.668	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(N3CCCCC3)c(N)c1)CC2=O	587477509	YHMHFAFADIPDBB-DEOSSOPVSA-N	394.515	4.798	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(C(=O)C3CCOCC3)c1)CC2=O	587493187	SVVIDAPPIQIAHY-QFIPXVFZSA-N	394.467	4.661	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1c(N)sc3c1CCC3)(C1CC1)CC2=O	587497398	VXKWAWNHXIZCJJ-QFIPXVFZSA-N	383.513	4.748	0	1	GJAF	
O=C1C[C@@H](c2ccc(COCC(F)(F)F)o2)Oc2c1ccc1c2CCCC1	587501287	RLVCDPUEQYJCSY-SFHVURJKSA-N	380.362	4.944	0	1	GJAF	
CN(C)CCn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587514627	HSUCRCNVPACZHP-DEOSSOPVSA-N	388.511	4.788	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](C1)C[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587518738	OLZHIBPYHGTPFM-SWWFSWNPSA-N	397.515	4.546	0	1	GJAF	
O=C(c1ccc(Oc2ccccc2)cc1)n1ncc2ccc(Cl)cc2c1=O	587652187	NRUZOYCBRVWTOC-UHFFFAOYSA-N	376.799	4.531	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C(F)(F)F)n2)N1	587711542	HMKMHXMZIYCABP-ANRSDYALSA-N	389.190	4.626	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1	587804133	BAXPCPOTWKFYFE-NSPYISDASA-N	394.284	4.537	0	1	GJAF	
C[C@H]1Cc2cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)ccc2O1	587828858	ALVMAEOHKDWUMS-RMDKCXRXSA-N	376.269	4.535	0	1	GJAF	
CCCCCNC(=S)n1nc(-c2ccc(C(F)(F)F)cc2)cc1OCC	587866746	OHZPWPAGJXZYIE-UHFFFAOYSA-N	385.455	4.880	0	1	GJAF	
CC(C)(C)c1cnc([C@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CCOCC3)N2)[nH]1	653730452	FLSWZYPJDXADLM-UYAOXDASSA-N	378.520	4.543	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CCCCC(=O)O)(c2ccccc2)N1	962957361	TUWKZOITZZVLQI-UUOWRZLLSA-N	376.500	4.981	0	1	GJAF	
CCC[C@@]1(c2cc3ccccc3oc2=O)c2c(F)cccc2C[C@@H]2CCCN21	963108847	PLEGFEVSXUEIFV-MHECFPHRSA-N	377.459	4.996	0	1	GJAF	
COc1ccc2c(c1)CCN(c1cccc(-c3nc4ccc(OC)cc4[nH]3)c1)C2	1857581521	ZJQYZZADRNMUDB-UHFFFAOYSA-N	385.467	4.810	0	1	GJAF	
COc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1OCc1ccccc1	1857748664	NRTGAGFCVWIRRW-FYWRMAATSA-N	387.479	4.646	0	1	GJAF	
Cc1cc2c(cc1C)-c1nc(C)c(Cn3cc(-c4cccnc4)nn3)cc1CCC2	1857762214	LLMOILHLUXIKOQ-UHFFFAOYSA-N	395.510	4.864	0	1	GJAF	
O=C(NC1CCCCCC1)c1ccc(C[S@](=O)Cc2ccccc2Cl)o1	6895830	BMWBDLBWTWPWJT-SANMLTNESA-N	393.936	4.835	0	3	GJAF	
C[C@H](NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccsc1)c1ccc(F)cc1	4051488	ZUCQIMGJDGTLPC-ZKYUUJBMSA-N	394.471	4.856	0	1	GJAF	
CCn1c(=O)n([C@@H]2CCN3[C@H](c4ccccc4)CCC[C@@H]3C2)c2ccccc21	13588458	RTCXPSZQJKHURF-NJYVYQBISA-N	375.516	4.754	0	1	GJAF	
COc1ccccc1-n1c(CCc2c[nH]c3ccccc23)nc2ccccc2c1=O	13821564	GIGAIHBHBWNJSI-UHFFFAOYSA-N	395.462	4.661	0	1	GJAF	
C[C@H]1[C@H]2Cc3cc(Br)c(O)cc3[C@]1(C)CCN2Cc1ccccc1	36126846	NSACQIZSURMXBW-UQIDSAAFSA-N	386.333	4.879	0	1	GJAF	
CC1=C[C@@]2(C)C(=CC1=O)[C@@H](Br)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	38345757	BLSPBNOFGCSCTB-YOFCNZEHSA-N	377.322	4.627	0	1	GJAF	
Oc1c(Cl)ccc2c1[C@H]1c3cccc[n+]3[C@H]2CC1(c1ccoc1)c1ccoc1	100722149	XDFHJVDQPOYNBG-PZJWPPBQSA-O	390.846	4.944	0	1	GJAF	
COc1ccc(CCN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1	103228705	GPYMZVYTFCGLID-ZCYQVOJMSA-N	387.523	4.817	0	1	GJAF	
COc1cc(-c2ccc3ncnc(Nc4ccc5nc[nH]c5c4)c3c2)ccc1O	143115469	AHVVSCJYHRESQX-UHFFFAOYSA-N	383.411	4.631	0	1	GJAF	
COc1cc(C)c2[nH]c(=O)c3sccc3c2c1-c1ccc(CCN)c(Cl)c1	165001050	OVRIQAGBWVZFJO-UHFFFAOYSA-N	398.915	4.881	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1ccc(OC(C)C)cc1	166802020	ZCBXXKYMDHNWFI-APWZRJJASA-N	383.488	4.601	0	1	GJAF	
O=C1NCCc2[nH]c(-c3cccc4ccc(Nc5c(F)cccc5F)nc34)cc21	222401026	YZUVSHPJGNXWDS-UHFFFAOYSA-N	390.393	4.538	0	1	GJAF	
COc1cc(/C=C/c2nc3cc(F)c(F)c(F)c3[nH]2)ccc1Br	586977117	NPOLBROMGTYLHE-HWKANZROSA-N	383.167	4.922	0	1	GJAF	
O=N[C@H](C(=O)Nc1ccccc1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587104761	VRYZVALLXPVFLV-QFIPXVFZSA-N	393.402	4.892	0	1	GJAF	
CCc1noc([C@H]2CCc3nc4cccc5c4c(c3C2)-c2ccccc2C5=O)n1	587105841	IMMPNBCLWBPLDX-ZDUSSCGKSA-N	381.435	4.664	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)-c2c[nH]c(=N)nc2CC3)c1	587363601	URSZRJNUPSSMBZ-UHFFFAOYSA-N	394.434	4.625	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2cccc(Cl)c21	587380434	USWDISZWQAUIJJ-HSZRJFAPSA-N	389.838	4.684	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3sc(Br)cc31)O2	587412411	BXNRZEOMFWIYLM-QGZVFWFLSA-N	378.291	4.598	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cnn(-c3cccc(C)c3)c1)CC2=O	587476956	SHYMIYFPGLZWMX-HSZRJFAPSA-N	376.456	4.719	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC(=O)C(C)C)c(OC)c1)CC2=O	587482966	SRGSMOMUPJLGEV-FQEVSTJZSA-N	398.455	4.621	0	1	GJAF	
CC(C)COc1cccc(OCc2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1	587565455	AWXWNQGKWHGAOZ-UHFFFAOYSA-N	380.423	4.502	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CC(c1cccc(F)c1)C2	587570438	KQSSEPLOPSVJAG-BOBCHSRXSA-N	376.383	4.809	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1nc2ccc(F)cc2s1	587572553	VWNGLEYMAIQRFO-XLIONFOSSA-N	393.395	4.844	0	1	GJAF	
C[C@@]1(c2cc3cccc(O)c3o2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587616170	IYWXBSRPHXEEQD-CVDCTZTESA-N	388.375	4.721	0	1	GJAF	
CC(=O)c1c(-c2cnn(C)c2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587628613	XTBBZTPZONBXQV-UHFFFAOYSA-N	375.272	4.809	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3cc(F)ccc3[nH]2)N1	587735793	VHHYMQMEODEIAM-NIVTXAMTSA-N	377.232	4.832	0	1	GJAF	
C[C@H](N=O)[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587741464	NJCZTIFUSQQMEP-FTLABTOESA-N	377.257	4.521	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@](C)(O)C[C@H]2C[C@H]3CC[C@H]2C3)N1	587825807	IMHRCXGVEMURFT-WPGTXKPXSA-N	396.344	4.741	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c(N)sc3c2CCC3)N1	587856732	XPAQPCIWVCFDLD-NIVTXAMTSA-N	395.341	4.518	0	1	GJAF	
COc1ccc(F)c([C@@]2(C)c3ccsc3CCN2Cc2ccco2)c1F	962704101	ILOOUJPSDNBPGS-HXUWFJFHSA-N	375.440	4.950	0	1	GJAF	
Cc1ccc(F)cc1[C@@]1(CCC(=O)O)NCCc2c(Cl)cc(Cl)cc21	963114128	WVZQONBILQVCNQ-LJQANCHMSA-N	382.262	4.695	0	1	GJAF	
COc1ccc2[nH]c(C)c(CCNCc3ccc(-c4ccc(O)cc4)o3)c2c1	1857590146	YVYFBBDHUFSWDX-UHFFFAOYSA-N	376.456	4.783	0	1	GJAF	
Nc1nc(-c2ccc(Cl)cc2)cc(C2CCN(Cc3ccccc3)CC2)n1	600294	UZSMYCXKQUZNLV-UHFFFAOYSA-N	378.907	4.759	0	1	GJAF	
Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3cc(O)ccc3[C@H]2C)c1C	4394258	FEOTVFZHCHZXJX-OAHLLOKOSA-N	378.451	4.805	0	1	GJAF	
O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCCS3)c1ccccc1	13487995	JJEUGQSNWGGUIG-SFTDATJTSA-N	392.568	4.823	0	1	GJAF	
CC1(C)CN(NC(=O)c2cccc(F)c2)c2cc(Br)ccc2S1	13525468	GCDRIUFGNZFRRN-UHFFFAOYSA-N	395.297	4.624	0	1	GJAF	
O=C1CCc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1	13742305	UQBAAIYCOXDDQQ-UHFFFAOYSA-N	389.499	4.557	0	1	GJAF	
CN1CCC[C@H](COc2c(-c3ccccc3)c(=O)[nH]c3cc(Cl)ccc23)C1	26579897	DEZVXDCJNPESKD-HNNXBMFYSA-N	382.891	4.569	0	1	GJAF	
O[C@@H]1CCCN(Cc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)C1	45210864	QVKNOAAVHGGTSJ-JOCHJYFZSA-N	383.495	4.854	0	1	GJAF	
C[C@H]1C[C@H](C)CN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccccc2F)C1	82152115	QPZAFDGNHZSYNY-HOTGVXAUSA-N	396.510	4.755	0	1	GJAF	
CCCCCNc1ncnc2c1nc(C1CCCCC1)n2CC[C@H]1CCCN1C	82186514	XBDOUCUZABHQJQ-LJQANCHMSA-N	398.599	4.960	0	1	GJAF	
Cc1oc2c3c(ccc2c(=O)c1C)OC[C@H]1[C@@H]3N(C2CCCCC2)OC1(C)C	96924223	UVRVFDOWZBLSEM-PXNSSMCTSA-N	383.488	4.818	0	1	GJAF	
CCCC[C@H](O)C1=CC[C@@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@H]3C1	101338482	SUMQXEVYTGKYAA-FXSWLTOZSA-N	395.587	4.861	0	1	GJAF	
CN(C(=O)NC(=O)c1c(F)cccc1F)c1cc(Cl)c(F)c(Cl)c1F	103195572	NHCFAUWWFUZGDD-UHFFFAOYSA-N	395.139	4.536	0	1	GJAF	
COc1cnc2[nH]cc(Cc3ccc(NCc4ccccc4Cl)nc3F)c2c1	117416911	FKCBVQDDLMFVAU-UHFFFAOYSA-N	396.853	4.962	0	1	GJAF	
COC(=O)[C@H]1C(O)=C2C(=Nc3ccccc3N[C@@H]2c2ccc(C)s2)C[C@@H]1C	169293423	JCYBJFBDNUIFMQ-OWOPXTPDSA-N	382.485	4.937	0	1	GJAF	
COC(=O)C1=C[C@H](OC(C)=O)C[C@@H]2[C@@](C)(CCc3ccoc3)[C@H](C)CC[C@@]12C	238742659	AHATTYLVLSMFAQ-IAEWBKFYSA-N	388.504	4.706	0	1	GJAF	
Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4c(C)cccc4[nH]3)cc2)c1C	586947601	VNYHCRWYDVVKKH-UHFFFAOYSA-N	391.496	4.956	0	1	GJAF	
Cc1c(-c2nc3ccc(Br)nc3[nH]2)cnn1-c1ccc(Cl)cc1	587075066	ALEYXFUAFFJSIL-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
COC(=O)c1oc2c(c1C)-c1nc3cccc4c3c(c1CC2)-c1ccccc1C4=O	587207979	ZOVSXSOYJLPHDV-UHFFFAOYSA-N	395.414	4.900	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](c1nc2cc(-n3cccn3)c(F)cc2[nH]1)C1CCCC1	587225064	JNXXQNQPXHVSQW-SFHVURJKSA-N	399.470	4.644	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(F)ccc(Cl)c1Br)[C@@H](C2)C3=O	587424599	PWSABXOFCQSURT-HUTHGQBESA-N	397.627	4.739	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3ccc(C=O)cn3)cc1)CC2=O	587489862	WMNJCEZGLBZALQ-HSZRJFAPSA-N	387.435	4.926	0	1	GJAF	
Cc1cc(-n2c(C)cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2C)no1	587511350	GGENDBQRRKYZPD-NRFANRHFSA-N	376.456	4.976	0	1	GJAF	
C[C@@H](OC(=O)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3)c1ccccc1	587522962	MDSMLIAJBVRMCC-VOIUYBSRSA-N	378.468	4.984	0	1	GJAF	
CCCn1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587576330	IXYGODPMNAWSPD-OFNKIYASSA-N	377.440	4.923	0	1	GJAF	
Cc1nccn1-c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587579528	UQJXPQXJJSVTLX-ZJSXRUAMSA-N	398.418	4.589	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cncnc2)cc1	587584533	AWYCGCDIBFJENV-XUZZJYLKSA-N	396.402	4.552	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)o2)N1	587678840	DEOYFTMXDXSBTF-UOWDBTKRSA-N	389.062	4.567	0	1	GJAF	
CC(C)[C@]1(c2ccccc2N)N[C@H](C)Cc2cc(Br)c(F)cc21	587745538	FYCKPTZPBRPPDA-CWTRNNRKSA-N	377.301	4.604	0	1	GJAF	
CCOc1ccc(OCC)c(-c2nc3cc(Br)cc(F)c3[nH]2)c1	587778704	PVLYUMWHTIZQRK-UHFFFAOYSA-N	379.229	4.929	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(-c3ccccc3)on2)N1	587795434	OPZNYKVTLXVMLG-WLRWDXFRSA-N	387.252	4.867	0	1	GJAF	
CSC(=C[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21)SC	587846802	RXGWLXILFMTDIN-PSLIRLAXSA-N	376.360	4.905	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCSc3ccccc32)N1	587854859	DNIIASUEHGDETM-VOJFVSQTSA-N	378.310	4.862	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc(Br)c(F)cc2[nH]1	587928682	AQZUGZVOMDTIQE-BBATYDOGSA-N	375.241	4.918	0	1	GJAF	
COc1cc(-c2ccccc2)c(OC)n1-c1cc(C)n(Cc2ccccc2F)n1	587944399	DTXSOGMMIAOLBD-UHFFFAOYSA-N	391.446	4.854	0	1	GJAF	
CCOc1ccc(OCC)n1Cc1nc2ccccc2n1Cc1cccc(F)c1	587945423	LHQCLERZAIUYKW-UHFFFAOYSA-N	393.462	4.871	0	1	GJAF	
Cc1cc2c(cc1F)[C@@](c1ccc(F)cc1)([C@H]1CC[C@H](C(=O)O)CC1)NCC2	962302547	TZFUGPPOYVHJGJ-YGJVYZRNSA-N	385.454	4.554	0	1	GJAF	
Cc1cccc(CN2CCC(NC(=O)c3ccc(Cl)cc3Cl)CC2)c1	1772601765	XCTYIOJEAGMBAV-UHFFFAOYSA-N	377.315	4.696	0	1	GJAF	
Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)s1	1857651199	RDMUFHKTLMLTAF-UHFFFAOYSA-N	399.785	4.920	0	1	GJAF	
Cc1c(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc2n1CC(=O)O	11536232	XGGQPJUUZQBRKN-UHFFFAOYSA-N	390.386	4.652	0	1	GJAF	
Cc1c(-c2ccc(C(F)(F)F)cc2)c(=O)oc2cc(OC(=O)N(C)C)ccc12	26483908	KAKAAEVHPCTCBB-UHFFFAOYSA-N	391.345	4.848	0	1	GJAF	
CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)[C@H]1c1ccco1	26578486	DUQXIKWLVFOZKI-DTBMRADHSA-N	381.428	4.618	0	1	GJAF	
COc1cc(/C=C/C2=C[C@@H]3c4ccccc4N(C)[C@@H]3C=C2)cc(OC)c1OC	28118549	CCDUESIHTHPSFY-MQIIALMCSA-N	375.468	4.824	0	1	GJAF	
CC(C)(C)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1	64559267	XVYXRGWGLYPKEK-UHFFFAOYSA-N	385.939	4.647	0	1	GJAF	
Cc1cccc(-c2nc(N3CCCCC3)ncc2C(=O)N2C[C@H](C)C[C@@H](C)C2)c1	82146340	VQBXHWGDZOSDEA-RTBURBONSA-N	392.547	4.560	0	1	GJAF	
O=C(c1cnc(NCC2CCCCC2)nc1-c1ccc(F)cc1)N1CCCC1	82215040	WERDEMYJTKCFAN-UHFFFAOYSA-N	382.483	4.511	0	1	GJAF	
CCOC(=O)CCCCOc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	143493753	ABBKCQLEJBSUDQ-HXUWFJFHSA-N	394.389	4.577	0	1	GJAF	
COc1ccc2c(CCCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1	148985258	OVGQPMYWVKKPOE-UHFFFAOYSA-N	395.466	4.523	0	1	GJAF	
COc1ccc(-c2cc(C(N)=O)nc3cc([C@H](C)Cc4cccnc4)ccc23)cc1	221603538	SLSRIELIUCLTJB-MRXNPFEDSA-N	397.478	4.751	0	1	GJAF	
COc1cc(C(=O)O[C@H]2CC(C)=CCCC(C)=C[C@@H](O)[C@@H]2C(C)C)ccc1O	253986997	OLJDCWYDXLXFJK-HJNYFJLDSA-N	388.504	4.636	0	1	GJAF	
Clc1ccnc2[nH]c([C@H](c3ccc(Br)cc3)N3CCCC3)nc12	586986110	WDYSCIYWMVNZMD-HNNXBMFYSA-N	391.700	4.559	0	1	GJAF	
Oc1nc(O)c2ccc(-c3ccc(-c4ccc(Br)cc4)cc3)nc2n1	587366867	RBEZFXMJYXVQOM-UHFFFAOYSA-N	394.228	4.533	0	1	GJAF	
C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514906	QEKWIMJQCFWILA-WNSKOXEYSA-N	385.504	4.546	0	1	GJAF	
Cc1ccc2[nH]c(C(=O)O)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2c1	587522079	CYBFJYHMRCVBSA-IBGZPJMESA-N	375.424	4.760	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccn1Cc1ccco1	587575244	DZOHJZBNAOVJOA-NZQKXSOJSA-N	387.391	4.538	0	1	GJAF	
Cc1ccccc1-n1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1	587584030	YNNQQJUIXKOPQL-QPPBQGQZSA-N	398.418	4.589	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1coc(-c2ccccc2)n1	587586580	KTCXAROJWNZUTD-DENIHFKCSA-N	385.375	4.750	0	1	GJAF	
Cc1cc2nc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[nH]c2cc1C	587586693	CVEPBESRSWPPTK-DENIHFKCSA-N	386.407	4.588	0	1	GJAF	
Cc1cc2nc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[nH]c2cc1C	587586696	CVEPBESRSWPPTK-UGKGYDQZSA-N	386.407	4.588	0	1	GJAF	
CCCCCn1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1	587766754	WZBSMAASMBTNBR-SGTLLEGYSA-N	380.305	4.599	0	1	GJAF	
Cc1cc(C)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587769090	NBOQDIDDFOHSNH-BLVKFPJESA-N	377.301	4.706	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(C(C)(C)C)s2)N1	587852370	FZGGCALOCYXZFF-BJOHPYRUSA-N	383.330	4.966	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(-c3cccs3)on2)N1	587855494	WCBIQCHUPSBRMQ-HUTHGQBESA-N	393.281	4.928	0	1	GJAF	
COc1ccc(C[C@@H](C)c2nc3cc(Br)c(F)cc3[nH]2)cc1OC	587927724	XBHNLFJZBYDVOL-SNVBAGLBSA-N	393.256	4.828	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1cc(-c3ccc(C)cc3)no1)N(C)[C@H](C)C2	962636674	SRKZJMQTOJMUAA-QRQCRPRQSA-N	378.472	4.633	0	1	GJAF	
C[C@]1(Cc2ccc(-c3ccccc3)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962906356	XWEGYNCPHXTGBM-LADGPHEKSA-N	375.443	4.550	0	1	GJAF	
CC[C@@]1(c2ccc(-c3ccccc3)cc2)NCCc2ccc(C(=O)N(C)C)cc21	962929740	WLMLRBRINAEGAZ-SANMLTNESA-N	384.523	4.855	0	1	GJAF	
Oc1ccc2c(c1)[C@@]1(NCC2)c2ccccc2COc2cc(C(F)(F)F)ccc21	963329814	UWGUNEXSDCMQKU-JOCHJYFZSA-N	397.396	4.741	0	1	GJAF	
O[C@@H](c1cccnc1-c1cccc(Cl)c1)[C@@H](c1cccnc1)c1ncco1	1772633093	BTUHPYQUBCHKPN-QUCCMNQESA-N	377.831	4.651	0	1	GJAF	
COc1cccc(-c2cn3cccc(-c4cc(OC)c(OC)c(OC)c4)c3n2)c1	1911585529	BYZKGHFHRIXLHV-UHFFFAOYSA-N	390.439	4.703	0	1	GJAF	
CC=C(C)[C@@H](O)C(C)=CC(C)=CC=CC=C[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)C2(C)C	2356325601	PSEQDKOEUKPHCZ-KNEPQMQDSA-N	398.543	4.865	0	1	GJAF	
O=C1OC2(CCN(c3nc4c(Cl)cc(Cl)cc4[nH]3)CC2)c2ccccc21	595504	FSMWTPVKAMLPSN-UHFFFAOYSA-N	388.254	4.536	0	1	GJAF	
COc1ccc(COc2ccc(-c3cc(/C=C4/CN5CC[C@H]4C5)on3)cc2)cc1	26670711	MARULEJWKPYSRB-SCWSXOCZSA-N	388.467	4.648	0	1	GJAF	
CC(C)n1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)OC3CCCC3)CN(C)[C@@H]1C2	27520319	HABYASVSTPZMRU-PIPMEXSNSA-N	380.532	4.668	0	1	GJAF	
O[C@@H](c1nc2cc(Cl)c(Cl)cc2n1Cc1ccccc1)C(F)(F)F	28817556	BPYAVYVQHANESY-AWEZNQCLSA-N	375.177	4.987	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC=C2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	33820863	YRVLVRGBVUBNJV-BPCQACFLSA-N	386.532	4.814	0	1	GJAF	
CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)/C=C/c1ccccc1	35190765	YMQBYZSLXUPVAI-DHZHZOJOSA-N	379.891	4.862	0	1	GJAF	
CC(C)C[C@H]1C[C@@]2(C=C[C@@H](C(C)C)CC2)Oc2c(C=O)c(O)c(C=O)c(O)c21	38723885	IGHWKBGONDMTMG-SYJLOODJSA-N	386.488	4.996	0	1	GJAF	endogenous,in-man
CCC(=O)c1ccc2c(c1)/C(=C\CCN1CCN(C)CC1)c1ccccc1S2	40822503	LXFOPGHCHCQORP-UWVJOHFNSA-N	392.568	4.813	0	1	GJAF	
CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)[nH]c2cccc(OC)c2c1=O	49055788	JXGMFHILYTZVKL-UHFFFAOYSA-N	379.456	4.678	0	1	GJAF	
COc1ccccc1C(=O)Nc1cccc(NC(=O)[C@H]2C[C@H]2c2ccccc2)c1	49111745	OSVPUXFRMNLWJO-SFTDATJTSA-N	386.451	4.690	0	1	GJAF	
O=C(Nc1cc(C(F)(F)F)ccn1)c1cc(Cl)cc(Oc2cncnc2)c1	96938959	ZERPBBRTSAVHEV-UHFFFAOYSA-N	394.740	4.588	0	1	GJAF	
CCNc1nc2cc(OC)c(Cl)cc2nc1N[C@H](C)CCCN(CC)CC	115765225	IHZDAOVTULYOLJ-CQSZACIVSA-N	393.963	4.646	0	1	GJAF	
CCCC(Br)(CCC)c1nc2ccc(OCCN(C)C)cc2[nH]1	586971436	RVOAMRKMWSJQAZ-UHFFFAOYSA-N	382.346	4.694	0	1	GJAF	
Cc1c(F)ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12	586986065	VEUWWTKYRSOKTP-SFHVURJKSA-N	388.284	4.958	0	1	GJAF	
CCO[C@@H](C)c1nc(C)c(-c2nc3ccc(F)c(Br)c3[nH]2)s1	587014691	OVDNJKURMCMNDW-QMMMGPOBSA-N	384.274	4.994	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cnc(-c2nc3nc(Cl)c(Cl)cc3[nH]2)s1	587023719	VGNWGUOOKNWULQ-UHFFFAOYSA-N	386.264	4.735	0	1	GJAF	
Cc1c(Cl)ccc2nc(C[C@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c12	587042441	JOYUUFSBAHDVGU-CQSZACIVSA-N	378.284	4.834	0	1	GJAF	
COC(=O)c1cc2[nH]c(/C=C\c3cccc(Cl)c3Cl)nc2cc1OC	587054601	OZFYBJHPSHVZNZ-SREVYHEPSA-N	377.227	4.835	0	1	GJAF	
FC(F)(F)c1nc(Cl)[nH]c2nc(-c3ccc4cc(Cl)ncc4c3)nc1-2	587084810	IJQMLMHJGNXCOM-UHFFFAOYSA-N	384.148	4.845	0	1	GJAF	
N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2ccc(Cl)cc2[nH]1	587258623	PFYRHTBHHJNRGY-KRWDZBQOSA-N	378.863	4.788	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCNc3ccccc32)[C@H]1c1ccc(F)cc1	587351842	VKKCDIIPYVPNAV-LADGPHEKSA-N	389.426	4.991	0	1	GJAF	
COc1cc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)ccc1SC(F)F	587381272	FMUIYZFAOCPNTE-LJQANCHMSA-N	379.428	4.781	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H]([C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC2=O	587468295	DTKQAWMNSVYVBF-VQIMIIECSA-N	391.508	4.618	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc3cc(NC(C)=O)ccc3n1)CC2=O	587469714	JWUFVJIGEYDPJK-JOCHJYFZSA-N	390.439	4.558	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc3c(c1)COC(C)(C)O3)CC2=O	587486044	WNKGTBXNEAGZFC-QHCPKHFHSA-N	382.456	4.870	0	1	GJAF	
C[C@]1(c2cc3c(s2)SCC(=O)N3)CC(=O)c2ccc3c(c2O1)CCCC3	587534063	AORJDTVEXFAYLD-HXUWFJFHSA-N	385.510	4.552	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)c(O)c(Cl)c1	587554884	FNAWSJOGXKWGLZ-OXJNMPFZSA-N	386.762	4.593	0	1	GJAF	
C[C@]1(c2c(F)ccc(F)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587556915	KZRAPZRQNKXHIO-LAUBAEHRSA-N	386.325	4.687	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Cl)cnc2Cl)N1	587701427	BWISYYLXSGVXEJ-JKYUHCHBSA-N	390.083	4.914	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(C(F)(F)F)s2)N1	587718263	HXRAYCFDEZAEGD-SREIQFSDSA-N	395.219	4.687	0	1	GJAF	
CCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(F)c1	587724389	HPJLJKLFHDCGON-MLCYQJTMSA-N	382.248	4.750	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3ccccc3cn2)N1	587779088	QCGOCXIXEXVTQM-MPBGBICISA-N	385.280	4.934	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCCCCCC(=O)O)N1	587830182	TXUUGFBDTFXOGN-KPZWWZAWSA-N	386.305	4.763	0	1	GJAF	
O=C(c1ccc(COc2ccc(F)cc2)o1)n1nc2cc1Oc1ccc(F)cc1-2	587873997	RSQWPACAOUPWEZ-UHFFFAOYSA-N	394.333	4.795	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1cccc(OC)c1	618005076	NXZPLRRUIMXIEN-OAHLLOKOSA-N	383.473	4.517	0	1	GJAF	
COc1cccc(NC(=O)CCCNC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c1	653751741	UBECLXXXSCQLNE-GOSISDBHSA-N	396.531	4.532	0	1	GJAF	
CCOC(=O)CC[C@]1(c2cccc(F)c2C)c2c(F)cccc2C[C@@H]2CCCN21	963117839	ZFCOHDAXQTYFDU-UUOWRZLLSA-N	399.481	4.881	0	1	GJAF	
COc1c(-c2ccc(O)c3c(OC)cc(C)cc23)c(O)cc2c1[C@@H](C)N[C@H](C)C2	1857592963	RLVDDVWXQOZWDY-ZIAGYGMSSA-N	393.483	4.839	0	1	GJAF	
Cc1cc2cc(CN(Cc3ccco3)C(=O)C3CCCCC3)c(=O)[nH]c2cc1C	8578777	HEISPDUCXHSEJU-UHFFFAOYSA-N	392.499	4.847	0	3	GJAF	
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Nc1ccc(OC)cc1	1857438	NGHQVTYJNRSZQH-UHFFFAOYSA-N	391.349	4.578	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@@]1(C)CCC(C(C)C)=C[C@@H]1O2	15209966	IWJGCOAIVKYBPU-FDDCHVKYSA-N	386.488	4.825	0	1	GJAF	biogenic
c1ccc(C(CCN2CCCN(Cc3ccncc3)CC2)c2ccccc2)cc1	28374942	RJHNWFQWFIJREE-UHFFFAOYSA-N	385.555	4.812	0	1	GJAF	
CCn1c2ccccc2c2cc([C@@H](O)c3cc(OC)c(OC)c(OC)c3)ccc21	28822214	MGKHBWGRZWVYBF-HSZRJFAPSA-N	391.467	4.922	0	1	GJAF	
COc1cccc(N2CCN([C@@H](Cc3cccc(O)c3)c3ccccc3)CC2)c1	29476611	HNTFMFHNFIABTH-VWLOTQADSA-N	388.511	4.507	0	1	GJAF	
CCCN1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3ccc(F)cc3)=NN12	38147842	IDLXPKBYXJMPNU-JOCHJYFZSA-N	393.506	4.880	0	1	GJAF	
c1ccc2c(CCN3CCC[C@H](c4ccnc(NC5CC5)n4)C3)csc2c1	40403033	ICBYGZMQUCNFEP-INIZCTEOSA-N	378.545	4.688	0	1	GJAF	in-vitro
NC(=O)c1c(F)ccc(OCc2nc3cc(-c4ccccc4)ccc3s2)c1F	49088127	UVHWHQDDEOYQFY-UHFFFAOYSA-N	396.418	4.919	0	1	GJAF	
CN1CC[C@@H](NC(=O)Nc2cccc3[nH]ncc23)c2ccc(C(C)(C)C)cc21	66079720	KPCFWSVQPNEWBB-GOSISDBHSA-N	377.492	4.563	0	1	GJAF	
COc1ccc(-c2cc(O)n3nc(C(F)(F)F)c(-c4ccccc4)c3n2)cc1	66124559	HDWHTVAZSLFROB-UHFFFAOYSA-N	385.345	4.796	0	1	GJAF	
Clc1ccc(-c2nc(CN3CCC[C@H]3CN3CCCC3)co2)c(Cl)c1	72186178	YVNHLAFOULFPLV-INIZCTEOSA-N	380.319	4.709	0	1	GJAF	
CCCC[C@H](CC)CNc1nc(N2CCCC2)nc2cc(OC)c(OC)cc12	82127448	XEVAZIAKRPNUKV-INIZCTEOSA-N	386.540	4.876	0	1	GJAF	
CC1CCN(C(=O)c2cnc(NC3CCCCC3)nc2-c2ccc(F)cc2)CC1	82140525	HBYBOCUJFFPURU-UHFFFAOYSA-N	396.510	4.899	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4cccc(OC)c4[nH]3)ccc12	586918051	HUJGHUBKIBTMHC-UHFFFAOYSA-N	378.428	4.600	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C(Br)=CCC3	586985462	HULKAXOZUQCNNA-UHFFFAOYSA-N	378.225	4.834	0	1	GJAF	
C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(C(=N)N)ccc4[nH]3)c21	587031112	OORBXBSSOIJRAR-LBPRGKRZSA-N	375.501	4.806	0	1	GJAF	
N=c1nc(-c2ccccc2Cl)c(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c[nH]1	587060836	NTRQGICSTDXLGI-UHFFFAOYSA-N	389.768	4.772	0	1	GJAF	
N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(Cl)c(Cl)nc2[nH]1	587113952	PGIOQCZZFNJBSK-JTQLQIEISA-N	375.181	4.526	0	1	GJAF	
Cc1cc2[nH]c(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)nc2c(C)n1	587138585	NPOLZJCQCQHYOZ-UHFFFAOYSA-N	379.366	4.885	0	1	GJAF	
Cc1cc2nc([C@@]3(C)C=C(c4ccccc4F)NO3)[nH]c2cc1Br	587156023	KUKPJFHNMQHACG-GOSISDBHSA-N	388.240	4.564	0	1	GJAF	
O=C(Nc1cccc(-c2nc3c(F)cnc(Cl)c3[nH]2)c1)c1ccc(F)cc1	587162230	FSBNMQALBVSISE-UHFFFAOYSA-N	384.773	4.809	0	1	GJAF	
Cc1c(F)ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12	587171464	PKOYOLXQXZHMSP-UHFFFAOYSA-N	399.422	4.617	0	1	GJAF	
O=C(N[C@H](c1ccccc1)c1nc2cc(Cl)c(Cl)nc2[nH]1)c1ccccc1	587218603	JXGBBYRWWBCLOA-MRXNPFEDSA-N	397.265	4.784	0	1	GJAF	
O=C1c2ccc(O)cc2OC2(CCN(C3CCCC3)CC2)[C@@H]1c1ccc(F)cc1	587342894	HTUPUTWRWYVGCJ-JOCHJYFZSA-N	395.474	4.667	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)([C@@H](C)Oc1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O	587424513	ZMNXURIPVZUMMF-MGZSFGTLSA-N	392.373	4.688	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@@H]([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1	587512304	CHGDYFUBIPBRDZ-OXQOHEQNSA-N	385.504	4.546	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccnc(-c2ccccc2)n1	587586249	JNGSFGDVOKAGJJ-NZQKXSOJSA-N	396.402	4.552	0	1	GJAF	
COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1C	587594595	OXZCMHCFXHAWCD-NFBKMPQASA-N	376.408	4.721	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1-c1ncnc2scc(-c3ccccc3)c12	587653766	KPBSGVXPAFWVFU-UHFFFAOYSA-N	390.855	4.711	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(F)(F)F)cn2)N1	587711570	HQLSUJSHZCWNMZ-VXJOIVPMSA-N	389.190	4.626	0	1	GJAF	
Cc1nc2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2o1	587777174	FVGNLPPEPQOAIH-DYBLOJMWSA-N	375.241	4.661	0	1	GJAF	
COc1cccc2c1C[C@]1(CC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587807638	KXEVDBUJKQEFRT-ODXCJYRJSA-N	390.296	4.515	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(C)c1O	587858128	CYUGQWJAGPCUGJ-UHFFFAOYSA-N	391.254	4.958	0	1	GJAF	
CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cc(C(F)(F)F)c(F)cc4[nH]1)(C3)C2	587949984	HPMMOGFXIAMTPP-ORMMXULVSA-N	396.384	4.874	0	1	GJAF	
CN1CCN(c2ccc3nc(Cc4cccc(-c5ccccc5)c4)[nH]c3c2)CC1	587961723	OHCVRBTYYSEJKY-UHFFFAOYSA-N	382.511	4.573	0	1	GJAF	
Cc1cc2c(cc1F)[C@H](c1ccc(-c3ccc(CC(=O)O)cc3)cc1)NCC2	962303816	WNBIXEOAURXWNB-DEOSSOPVSA-N	375.443	4.663	0	1	GJAF	
COc1cc2c(cc1OC)C1(CCN(c3ccc(F)cc3C)CC1)N(C)[C@@H](C)C2	962628319	OZMRECAXFCVUTQ-KRWDZBQOSA-N	398.522	4.523	0	1	GJAF	
C[C@]1(CC(=O)N2CCc3ccccc32)NCCc2cccc(-c3ccccc3)c21	962661321	FRIWZORMWIJOJU-AREMUKBSSA-N	382.507	4.694	0	1	GJAF	
C[C@@H]1C[C@]2(CN1Cc1ccccc1)c1ccsc1CCN2Cc1cccnc1	962996210	OFLPMJNBGJZBOY-DVECYGJZSA-N	389.568	4.691	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1ccc(-c2ccc(F)cc2F)nc1	963614653	YCAOIJHYSISXPI-ZLOXQWCVSA-N	396.437	4.668	0	1	GJAF	
CCC[C@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1	28823150	YEGVLLQDOGYWDQ-HNNXBMFYSA-N	381.925	4.525	0	1	GJAF	
COc1cccc(-c2cc(Cl)cc(Cl)c2/C=C/[C@H]2C[C@@H](O)CC(=O)O2)c1	29483702	IGUZZQUEDGLAGI-CKAOXQASSA-N	393.266	4.749	0	1	GJAF	
CN1CCCC[C@@H]1Cn1cc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c2ccccc21	35983509	MIDRJPJGWXMBPG-VIZSFHNOSA-N	393.575	4.920	0	1	GJAF	
O=C(O)c1ccc(/C=C/c2cc(Br)c(O)c(Br)c2)cc1	90196634	GNNSFTJRPQLFNG-OWOJBTEDSA-N	398.050	4.786	0	1	GJAF	
COc1ccccc1[C@H]1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1	103270526	QMSRDMGRZNPQED-QGZVFWFLSA-N	379.378	4.848	0	1	GJAF	
COc1cc(C)c2[nH]c(=O)c3sccc3c2c1-c1ccc(C2(CN)CC2)cc1	165343314	PUJFKJQMXFZQGI-UHFFFAOYSA-N	390.508	4.717	0	1	GJAF	
O=Cc1cc(Br)cc(-c2nc3cc(Br)cc(F)c3[nH]2)c1	586982974	STFKZWRYCKFNLH-UHFFFAOYSA-N	398.029	4.707	0	1	GJAF	
Cn1nc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1C(F)(F)F	587103179	GMWPERHNFVMPCW-UHFFFAOYSA-N	379.341	4.866	0	1	GJAF	
Fc1cc2c(c(Cc3nc4ccc(Oc5ccccc5)cc4[nH]3)c1)OCOC2	587171089	JFGJFWKVPHWDAQ-UHFFFAOYSA-N	376.387	4.952	0	1	GJAF	
Cc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(C)n1	587333175	BIAVDZPEHXLRJI-GGAORHGYSA-N	377.415	4.817	0	1	GJAF	
Cc1c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cnn1C(C)C	587341257	JCRIWHNMQUHALN-GMAHTHKFSA-N	394.446	4.891	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(Cc1cc(OC)c(OC)cc1C)CC2=O	587485115	ZKTQPMHEQHQMOY-HSZRJFAPSA-N	384.472	4.637	0	1	GJAF	
O=C(O)CC[C@@]1(c2cc(F)ccc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587509220	XSGTZOQDSCCCDS-QFIPXVFZSA-N	386.394	4.569	0	1	GJAF	
Cc1cc2c(cc1C)[C@]1(CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587610581	PVBHOPIOFSCVGM-QPPBQGQZSA-N	388.419	4.649	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)cc3c2OCC3)N1	587703376	YGNQZTYRPRWYPY-XLFHBGCDSA-N	396.687	4.800	0	1	GJAF	
COc1c(F)cccc1CC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587716079	DIICEUDDCUKDJM-ZMZPIMSZSA-N	396.275	4.944	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](/C=C/N(C)c2ccccc2)N1	587757497	VKNCJHKRZBUMMB-VYBZWSSDSA-N	375.285	4.814	0	1	GJAF	
CCOC(=O)[C@H]1CC[C@H]([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1	587793315	DHPJBXPZVIEBQP-JJFYZRJRSA-N	398.316	4.533	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(Cc3[nH]c4ccccc4c3C2)N1	587801420	GCPVGZDTZHGXAV-GIPWTMENSA-N	385.280	4.598	0	1	GJAF	
Cc1[nH]c2ccc(O)cc2c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587804726	SAXQYBCLDHPJKY-HOGDKLEQSA-N	389.268	4.707	0	1	GJAF	
CCCSc1ncc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1	587848717	XQCLPVHRYYZOKI-MGPLVRAMSA-N	396.329	4.504	0	1	GJAF	
COc1ccc(OC(C)(C)C)n1C[C@H](c1cccc(Br)c1)N(C)C	587938989	GGAYHWAKBVSBAS-MRXNPFEDSA-N	395.341	4.739	0	1	GJAF	
COc1ccccc1NC(=O)CCCNC(=O)[C@@H](C)c1ccc(CC(C)C)cc1	653753161	QUJMGSISPZGVFH-SFHVURJKSA-N	396.531	4.532	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cccc(OC)c1OCCCN(C)C	963230756	AHCYQBNONAWXEF-CYFREDJKSA-N	396.575	4.772	0	1	GJAF	
COc1cc(C(C)C)c(C(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1C	1857556588	ORIUGWPRILVRPA-UHFFFAOYSA-N	381.501	4.887	0	1	GJAF	
COC(=O)C(=C[C@H](C[C@H](C)[C@H]1C=C[C@](C)(O)CC1)OC(C)=O)CCC=C(C)C	2356727939	ZVQOOCHCSLVPBM-JQIPMYIQSA-N	392.536	4.507	0	1	GJAF	
C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	580787	JPHUTKJINPEEPQ-DUXPYHPUSA-N	383.249	4.651	0	1	GJAF	
CC1(C)C=C(n2ccccc2=O)c2cc(OC(=O)Nc3ccccc3)ccc2O1	13795416	DGYZNEOXDAOTLD-UHFFFAOYSA-N	388.423	4.519	0	1	GJAF	
Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OCc3cccnc3)nc1)CC2	29489732	YXZKYHZDMQTXNB-UHFFFAOYSA-N	394.862	4.612	0	1	GJAF	
O=C(O)c1cccc(-c2cnc([C@@H](O)CCCCCCc3ccccc3)o2)n1	40576639	WLABLOBUPDZBNJ-IBGZPJMESA-N	380.444	4.661	0	1	GJAF	
O=C(c1cccc(Cl)c1Cl)N1CCN(c2cccc3ccccc23)C(=O)C1	59275497	JCJNUKZEKXIEGG-UHFFFAOYSA-N	399.277	4.636	0	1	GJAF	
COc1cc(/C=C/c2cc(/C=C/c3ccc(OC)c(OC)c3)on2)ccc1O	64417432	POPXPHAZIVYSLT-KBXRYBNXSA-N	379.412	4.747	0	1	GJAF	
CCN(CC)C(=O)CC[C@@]1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21	72107761	GEFKGCGLIPFFLO-HSZRJFAPSA-N	393.918	4.957	0	1	GJAF	
COc1ccc(C(=O)N2c3ccccc3[S@](=O)c3ccc(Cl)cc32)cc1	72109972	RUEPBBKANZKEIF-AREMUKBSSA-N	383.856	4.807	0	1	GJAF	
CC(C)(C(=O)O)[C@@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1	72118980	CIPZEHKIDTWFSG-OAQYLSRUSA-N	386.455	4.875	0	1	GJAF	
CC(C)(C)C1=NN(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)C1	95552791	UIWGSTYRQOGMKL-MRXNPFEDSA-N	383.423	4.935	0	1	GJAF	
Cc1ccc2ncc(S(=O)(=O)c3ccc(F)cc3)c(N3CCC(C)CC3)c2c1	201540474	MXBWCWOVIGORNN-UHFFFAOYSA-N	398.503	4.751	0	1	GJAF	
O=C1c2cc(-c3ccc(Cl)c(F)c3)ccc2OCCN1Cc1ccccn1	206191924	HIMBGARPISDCHO-UHFFFAOYSA-N	382.822	4.576	0	1	GJAF	
COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2cccc(F)c2)cc1	253870030	KKOXQJPACFVBPZ-VDBDBFGOSA-N	377.459	4.532	0	1	GJAF	
Cc1nc(C)c(CN=c2[nH]c(OCCC3CCCCC3)nc(Cl)c2C)s1	473122422	RXNQUZNILPTAKD-UHFFFAOYSA-N	394.972	4.895	0	1	GJAF	
CN(C)CCCN=c1[nH]c2cc(Nc3ccnc4cc(Cl)ccc34)ccc2o1	474610018	ZFFWMDCVIAVQFD-UHFFFAOYSA-N	395.894	4.559	0	1	GJAF	
Cc1nc2ccc(O)c3c2c(c1C1C(=O)CC(C)(C)CC1=O)-c1ccccc1C3=O	586990997	PVXBBJVNGJQDDH-UHFFFAOYSA-N	399.446	4.502	0	1	GJAF	
CCOC(=O)c1ccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2c1	587033096	SLQINEMAXWAGPU-UHFFFAOYSA-N	377.469	4.748	0	1	GJAF	
Ic1cccc2nc([C@@H]3Cc4ccccc4S3)[nH]c12	587042880	NXKQGNSEZPRWMG-ZDUSSCGKSA-N	378.238	4.557	0	1	GJAF	
N=c1cc2[nH]c(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc2c[nH]1	587057138	SLBYUWCKRXGMDF-UHFFFAOYSA-N	375.215	4.516	0	1	GJAF	
Clc1cnn(COc2cccc(-c3nc4cc(Cl)nc(Cl)c4[nH]3)c2)c1	587082340	OPWFJSGDQPHZKC-UHFFFAOYSA-N	394.649	4.818	0	1	GJAF	
Nc1ccc([C@H]2CC(=O)Cc3nc4cccc5c4c(c32)-c2ccccc2C5=O)cc1	587104774	IMDKKOLYATVAQQ-HXUWFJFHSA-N	390.442	4.676	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1	587233122	IETZLXZBIGTMOE-WDEREUQCSA-N	385.386	4.622	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)c(Br)cc1F)O2	587381572	JEWXTGKNDJEQMM-OAHLLOKOSA-N	384.632	4.839	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(Br)cc1Cl)[C@@H](C2)C3=O	587414053	RISOZCCKPNKTSQ-YVEFUNNKSA-N	379.637	4.600	0	1	GJAF	
COc1ccc(Oc2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1	587444639	WTKQJCBIBISTIT-YKSBVNFPSA-N	388.419	4.985	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCC=C(NNc3ccccc3)C1)CC2=O	587470839	ORYVMOXFCDJTEW-QHCPKHFHSA-N	378.472	4.733	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cn(CCOC)c3ccccc13)CC2=O	587476923	SEDIATDGBOPDNQ-XMMPIXPASA-N	393.483	4.826	0	1	GJAF	
CC(C)(C)C(=O)Nc1cnccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587510936	HWDAGKZLQGEATL-FQEVSTJZSA-N	378.472	4.652	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587511732	NDIPXWZWTZKYHC-BXKMTCNYSA-N	399.531	4.984	0	1	GJAF	
Cc1nc(Cl)ccc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587552323	QCOIYUXCCVUYOL-RXVVDRJESA-N	381.815	4.626	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCc1c(Cl)cccc12	587554292	WYVMRPCLWUNHTJ-KNQAVFIVSA-N	378.811	4.849	0	1	GJAF	
Cc1oc2c(c1C)[C@]1(CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587618297	UEUHSGVEBMFZJO-OFNKIYASSA-N	376.408	4.795	0	1	GJAF	
CS(=O)(=O)c1ccc2[nH]c(-c3c[nH]c4ccccc34)c(C(F)(F)F)c2c1	587649254	GJVJOTNYTIGKEX-UHFFFAOYSA-N	378.375	4.739	0	1	GJAF	
CC(C)[C@@]1(c2ccccc2N)N[C@H](C)Cc2ccc(F)c(Br)c21	587746541	GRJRKPHRNNUQBD-BLVKFPJESA-N	377.301	4.604	0	1	GJAF	
CCc1cccc2c1OCC[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587832387	BRCRZAOMLYCPJX-ODXCJYRJSA-N	390.296	4.711	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc3c2OC(C)(C)C3)N1	587836323	ZZWULZVGLGVOKI-VOJFVSQTSA-N	390.296	4.925	0	1	GJAF	
CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cccc(C(F)(F)F)c4[nH]1)(C3)C2	587950012	IQFOVVXIXCQFLO-NFAYLAGKSA-N	378.394	4.735	0	1	GJAF	
O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@]3(CC=C(c4ccccc4)CC3)N12	962630527	FDJFEPZDKQXIPY-FTJBHMTQSA-N	398.506	4.796	0	1	GJAF	
Fc1cccc([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1F	962634290	MJRPEAVEEQLKFA-YADARESESA-N	376.450	4.801	0	1	GJAF	
C[C@@H](C(=O)Nc1ccccn1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1	1857744360	YCNUTBPECSWNNM-CYBMUJFWSA-N	386.377	4.981	0	1	GJAF	
CN[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C	2356765860	SMKZFVZXPZJPFK-DPLOIKHISA-N	387.608	4.573	0	1	GJAF	
COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3Cl)c2c1	4265109	LIOLHDMAPXNVHF-UHFFFAOYSA-N	378.863	4.942	0	1	GJAF	
CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(C(F)(F)F)c1	29331206	HPYMHLMSHGPKHX-XIGQLOAZSA-N	383.366	4.517	0	1	GJAF	
COc1ccc([C@@H](CCN2CCC[C@H](C)C2)c2c(O)cc(OC)cc2OC)cc1	34961383	ZUVXUHZYQLYAOX-LAUBAEHRSA-N	399.531	4.672	0	1	GJAF	
O=c1c(C(F)(F)F)c(OCc2ccccc2)ccn1Cc1cccc(F)c1	49013851	QYYSKRXDEFAZEW-UHFFFAOYSA-N	377.337	4.634	0	1	GJAF	
O=C(c1cn(CC2CCOCC2)c2ccccc12)C12C[C@H]3CC(C[C@@H](C3)C1)O2	101301649	OMGBHSJGIZWCCX-BFWSRPDNSA-N	379.500	4.598	0	1	GJAF	
N=C(N)c1ccc2cc(-c3ccc(-c4cc5ccc(C(=N)N)cc5[nH]4)cc3)[nH]c2c1	103240132	RLDCCAJEAPUJLJ-UHFFFAOYSA-N	392.466	4.551	0	1	GJAF	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc(F)cc2)C2=C(O)CCCC2=N1	104698706	YZXYKERWIXLQJJ-OAQYLSRUSA-N	391.446	4.976	0	1	GJAF	
CC(C)Cn1ncc(-c2nc(-c3cc(F)ccc3F)no2)c1-c1ccncc1	114563807	KAFKKCPRNFKDGS-UHFFFAOYSA-N	381.386	4.596	0	1	GJAF	
O=C1N=Nc2nc(CNCCc3ccc(Cl)c(Cl)c3)nc3cccc1c23	169710143	NPXUESSJYUTOJI-UHFFFAOYSA-N	386.242	4.506	0	1	GJAF	
CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)N1CCCCC1	169720799	SXWDHNRVHZUHBO-ZWKOTPCHSA-N	391.302	4.514	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=N)CC[C@]4(C)[C@H]3CC[C@@]12C	209483481	RYXWOTWGMGJXLJ-AETXQPLOSA-N	387.612	4.785	0	1	GJAF	
CC(C)N1CC[C@@H](NC(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)cc2)C1	299828895	JMJDXUSMRWZRCX-JOCHJYFZSA-N	394.559	4.776	0	1	GJAF	
CN1CCC[C@H]1[C@H]1CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586987428	AWVSMJCKHROMNI-APWZRJJASA-N	384.479	4.666	0	1	GJAF	
CCc1noc([C@H]2CCc3nc4c(C)ccc5c4c(c3C2)-c2ccccc2C5=O)n1	587096562	LPFDFPOHXUFQJC-AWEZNQCLSA-N	395.462	4.973	0	1	GJAF	
Cc1c(C(=O)O)[nH]c2c1-c1nc3c(C)ccc4c3c(c1CC2)-c1ccccc1C4=O	587098139	VKWXPRWUYBTZCF-UHFFFAOYSA-N	394.430	4.855	0	1	GJAF	
O=C(NCc1nc2ccc(C(F)(F)F)cc2[nH]1)c1cccc(C(F)(F)F)c1	587111809	PGXZYTBNTINZET-UHFFFAOYSA-N	387.283	4.531	0	1	GJAF	
C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(Cl)c(F)c(F)c4[nH]3)cc2N1	587126930	OWZAGSOAAHZTEI-MLUIRONXSA-N	391.731	4.666	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(F)c(Br)cc1Cl)[C@@H](C2)C3=O	587421715	AFHGIUWZTRMNIX-DYZYQPBXSA-N	397.627	4.739	0	1	GJAF	
CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1COC(C)=O	587523566	KIDIATHMUXMWMG-HSZRJFAPSA-N	394.467	4.734	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCc1ccc(Cl)cc12	587552386	QYVCKCNHZBJVLL-KNQAVFIVSA-N	378.811	4.849	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(O)ccc(Cl)c1F	587553924	BXQQPSOSGCBEDX-OXJNMPFZSA-N	386.762	4.593	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(Cc1ccccc1F)C1CC1	587568451	LXNZJDUVUBLVSN-QPPBQGQZSA-N	390.410	4.884	0	1	GJAF	
CC(C)C[C@@]1(c2ccccn2)N[C@H](C)Cc2cc(Br)c(F)cc21	587772479	NZIRZKDACWLHQL-BFUOFWGJSA-N	377.301	4.807	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(C)(C)C)nc2)N1	587773883	RVOBLTDPZTXLCB-ZMZPIMSZSA-N	377.301	4.904	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CCc2nc3ccccc3o2)N1	587780297	ZXARCOXJNOWKNW-NHYWBVRUSA-N	389.268	4.938	0	1	GJAF	
COc1ccc2[nH]cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2c1	587801928	IGYGEKJAMWCQPF-DGIBIBHMSA-N	389.268	4.702	0	1	GJAF	
COc1ccc(CC[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587805433	FANKZMTZLMYHMV-CWTRNNRKSA-N	378.285	4.805	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C[C@@](C)(O)C2CCCCC2)N1	587824997	FGKMWXBUDPJLSE-QQGDVQBRSA-N	384.333	4.885	0	1	GJAF	
Cc1ccc(C2CC3(C2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc23)cc1	962714528	PCAXLBNQIPSTIB-IXOJTGDKSA-N	393.380	4.525	0	1	GJAF	
C[C@@]1(CCSc2ccc(F)cc2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962732281	YYRQKSXZFIMNJZ-HKUYNNGSSA-N	397.437	4.869	0	1	GJAF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2ccc(F)cc2Cl)(C2CCCC2)N1	962920816	MFUFJPDJSGJJCK-GHTZIAJQSA-N	391.845	4.651	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@@H](c3c(Cl)ccc(Cl)c3Cl)c3cccc1c32	963017654	DDAOPUJLQSAXIM-NIVTXAMTSA-N	381.690	4.790	0	1	GJAF	
COc1cc2c(cc1C(=O)NC1CCCCC1)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C	1772610566	YOMKNTFZIAHFOK-WRALFONMSA-N	399.575	4.759	0	1	GJAF	
O=C(O)CCCCN1CCCC[C@H]1c1nc(-c2ccc3ccccc3c2)no1	1857593427	PGRBDFPJQLPJFT-IBGZPJMESA-N	379.460	4.672	0	1	GJAF	
C[C@H](Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)N(C)CC(=O)O	1857652062	SFJFICHAWNJZRR-CYBMUJFWSA-N	382.287	4.520	0	1	GJAF	
CC(C)NC(=O)[C@]1(C)CCCCCN1C(=O)c1ccc(-c2ccccc2)cc1	61898659	UQGLOSIEZOROJG-DEOSSOPVSA-N	378.516	4.653	0	3	GJAF	
COC(=O)C1=C(C)N(CC(C)C)C(=S)N[C@H]1c1ccc(-c2ccccc2)cc1	95604820	DFUDODNLQSKLSG-NRFANRHFSA-N	394.540	4.688	0	3	GJAF	
CCCN(CCC)CCc1ccc(OC)c(OCCc2ccc(OC)cc2)c1	13795836	FNUKXDJBENZKIF-UHFFFAOYSA-N	385.548	4.990	0	1	GJAF	
CC(=O)Nc1nnc(-c2ccc(OCc3cccc(Cl)c3)c(Cl)c2)o1	40935711	YCFFXCXKAQKXBN-UHFFFAOYSA-N	378.215	4.581	0	1	GJAF	
O=C1Oc2ccc3ccccc3c2C[C@@H]1C(=O)c1ccccc1Br	45505998	PFXVUDKRKZZZIU-MRXNPFEDSA-N	381.225	4.563	0	1	GJAF	
C[C@@](O)(c1ccc(S(=O)(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F	64559029	LUUQOLRTSMOAEH-CQSZACIVSA-N	399.217	4.596	0	1	GJAF	
CCCCCOc1cc2c3c(c1OC)-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4	72116775	OOMFRVBVQKBFTO-SFHVURJKSA-N	395.499	4.745	0	1	GJAF	
FC(F)(F)c1ccccc1-c1nnc2ccc(-c3c[nH]c4ccccc34)nn12	82060512	FNFOFERMEPXNAZ-UHFFFAOYSA-N	379.345	4.958	0	1	GJAF	
C[C@@H]1C=C[C@H]([C@@H](O)CC(=O)CCc2ccc(O)c(OC3CCCCC3)c2)CC1	85629163	KFJBTNJTCAHAGW-FHJLPGHOSA-N	386.532	4.959	0	1	GJAF	biogenic,in-vitro
O=c1nc(-c2c(F)cccc2F)sn1-c1cc(Cl)c(F)c(Cl)c1F	103200233	OFRUCBDQJJTGLB-UHFFFAOYSA-N	395.164	4.824	0	1	GJAF	
CC(=O)c1cccc(NC(=O)NC2CCN(C/C3=C\CCCCCC3)CC2)c1	169363080	AKAXDXMSNRGJRD-UWVJOHFNSA-N	383.536	4.756	0	1	GJAF	
CC(=O)Oc1cc2ccc1Oc1ccc(cc1)CC[C@@H](OC(C)=O)CCCC2	238732141	QKAONSBXQWKVQB-FQEVSTJZSA-N	382.456	4.995	0	1	GJAF	
O=C1CCC[C@@H](c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)CC1	586885116	XMVJTMHQIANYOR-MRVPVSSYSA-N	375.188	4.961	0	1	GJAF	
Cc1ccc(SCc2nc3cc(Br)cc(C(=O)O)c3[nH]2)c(C)c1	586962878	BSKSOWBNOIREQA-UHFFFAOYSA-N	391.290	4.933	0	1	GJAF	
CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1	587043718	UUJIJEPAOLOETL-GFCCVEGCSA-N	391.846	4.855	0	1	GJAF	
COC(=O)c1cc(Cl)c2nc(-c3ccc(-c4ccc(Cl)nn4)cc3)[nH]c2c1	587084541	BTMIPDLKRUXCCJ-UHFFFAOYSA-N	399.237	4.780	0	1	GJAF	
Cc1cc2nc(C[C@@H](N)c3ccc(Br)cc3F)[nH]c2cc1Cl	587142577	GCJPCXDUTRQJPP-CYBMUJFWSA-N	382.664	4.669	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CN(C(c3ccccc3)c3ccccc3)[C@@H]1C)O2	587397278	ZEPNMSKNXFIATG-WXTAPIANSA-N	398.506	4.775	0	1	GJAF	
CC[C@]1(c2ccc(F)c(C(F)(F)F)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587421677	QXVJRLWSZUJUOT-AUUYWEPGSA-N	380.337	4.906	0	1	GJAF	
COc1ccc(-c2ccc(O)c([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)cc1	587442312	LCSMUDOZOOIXTK-NTKDMRAZSA-N	388.419	4.565	0	1	GJAF	
COc1ccc([C@]2(/C=C\N(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587511455	KYNSILGCDDKZSQ-XYSUMVETSA-N	377.484	4.510	0	1	GJAF	
C[C@@]1(c2cnc3ccccc3c2C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3	587524172	JJLORCCFXNMVIO-DEOSSOPVSA-N	387.435	4.692	0	1	GJAF	
COc1ccc2[nH]c3c(c2c1)C[C@]1(CC3)CC(=O)c2ccc3c(c2O1)CCCC3	587525439	NDGFYTWJNNDRKO-RUZDIDTESA-N	387.479	4.948	0	1	GJAF	
CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F	587555080	NKKPATLCQLYUDG-SIKLNZKXSA-N	380.371	4.633	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(F)c2cccnc12	587569818	MFIWTXWFFBFWPV-CVDCTZTESA-N	387.366	4.782	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2ccccc2c1O	587607302	HSPXOGMJPXNITL-HYBUGGRVSA-N	384.387	4.954	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1csc(-c2ccco2)n1	587609818	DPTYUDYYQXYHIX-YLJYHZDGSA-N	391.404	4.812	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2Br)N1	587675608	ALHRKHYBAQPWND-JDNHERCYSA-N	399.101	4.974	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCF)cc2)N1	587722040	XSPIWXDCAGNMON-VOJFVSQTSA-N	382.248	4.560	0	1	GJAF	
Cc1cc(F)cc2c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)n[nH]c12	587737345	ZJHIMFOHHRKJNE-DYBLOJMWSA-N	392.247	4.536	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587758613	QZEMEKMRFSSHDT-NSPYISDASA-N	394.332	4.780	0	1	GJAF	
COc1cc(C)ccc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587804458	BEZHEWRMJRNQGO-CWTRNNRKSA-N	378.285	4.703	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C[C@](C)(O)C2CCCCC2)N1	587824553	CFGRYXWHOCRBHM-FXHACXQTSA-N	384.333	4.885	0	1	GJAF	
COc1ccc2c(c1)[C@H](c1c(F)cccc1Br)N(C(C)C)CC2	962086646	CLGUYHWPIGPFEP-LJQANCHMSA-N	378.285	4.953	0	1	GJAF	
CCCn1nc(C2CC2)cc1[C@H]1c2ccsc2CCN1Cc1cccn1C	962396906	HNCIKWAZSYYMLS-JOCHJYFZSA-N	380.561	4.718	0	1	GJAF	
Fc1cccc([C@@]2(CCC3OCCCO3)c3c(F)cccc3C[C@@H]3CCCN32)c1	963100877	IYXMGFGPKMKZIR-RDPSFJRHSA-N	399.481	4.772	0	1	GJAF	
Fc1cccc2c1[C@H](c1c[nH]c3cc(Br)ncc13)N1CCC[C@H]1C2	963108276	OQWQRUSRURBGRL-BUXKBTBVSA-N	386.268	4.574	0	1	GJAF	
CCCCc1ccc([C@@]2(CCCC(=O)OCC)NCCc3ccc(O)cc32)cc1	963343767	WLXGZWIEESEYOP-RUZDIDTESA-N	395.543	4.858	0	1	GJAF	
Cc1sc([C@H]2NCCc3cccc(Cl)c32)cc1Cn1cc(Cl)cn1	963389586	BVPFXHNTQZRSEY-GOSISDBHSA-N	378.328	4.843	0	1	GJAF	
O=C(Nc1cccc(C(=O)Nc2ccc3n[nH]cc3c2)c1)c1ccc(Cl)cc1	1857756970	YXMVXKUNWXKVSB-UHFFFAOYSA-N	390.830	4.721	0	1	GJAF	
COCCOc1cc2nccc(Nc3ccc(Cl)cc3F)c2cc1OC	3834190	RJJKXXSFIZEAMB-UHFFFAOYSA-N	376.815	4.805	0	1	GJAF	
CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N(C)C	4294925	RHTWLNSCMMCHHJ-IAGOWNOFSA-N	399.304	4.690	0	1	GJAF	
O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3cccc(C(F)(F)F)c3)cc2)cc1	13740019	QGLOWBXBNLJZRY-UHFFFAOYSA-N	398.336	4.866	0	1	GJAF	
COc1ccc(C2=C(c3ccc(OC)c(OC)c3)CN3CCC[C@@]3(C)C2)cc1O	14824720	DZKVCQPRVZFUDF-DEOSSOPVSA-N	395.499	4.587	0	1	GJAF	biogenic
COc1ccc(-c2[nH]c(=S)[nH]c(=O)c2Cc2c(O)ccc3ccccc23)cc1	40950473	BGNATIQMUNVIKS-UHFFFAOYSA-N	390.464	4.558	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(NC(=O)[C@H]2CCCC[C@H]2C)cc1C(F)(F)F	45302797	FBKXSVQEAVSDMU-KDOFPFPSSA-N	398.469	4.611	0	1	GJAF	
CC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1	49114353	VCXWHUFKKZDTOJ-UHFFFAOYSA-N	380.879	4.518	0	1	GJAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)NCCCCCCCc1c[nH]c(N)n1	66097791	MWFFLLTWSZGYSC-NZSAHSFTSA-N	378.561	4.672	0	1	GJAF	
COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3ccccc3Cl)ccc1O2	95576520	CPTSXKPUIKUWDU-QFIPXVFZSA-N	392.842	4.710	0	1	GJAF	
CCOc1cccc(C2(N3CCN(c4ccccc4)CC3)[C@H]3CC(C)C[C@@H]32)c1	103131195	DGKRBMRQJKMPSE-BNTVXNBNSA-N	376.544	4.779	0	1	GJAF	
CC(C)COc1cccc(C(=O)Nc2ccc(C(=O)O)cc2OCC(C)C)c1	299851743	JFESCTDCZKREIK-UHFFFAOYSA-N	385.460	4.707	0	1	GJAF	
CCCC1(c2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)CCC1	586877516	BHUMIFDFLRONHP-UHFFFAOYSA-N	399.516	4.594	0	1	GJAF	
CCCCCOc1cc2nc(C[S@](=O)CC3CC3)[nH]c2cc1Br	586960759	YAODOVJHVWYNFV-HSZRJFAPSA-N	399.354	4.553	0	1	GJAF	
CC(C)(C)c1ccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2c1	587118810	QQSDMOJKOTUKES-UHFFFAOYSA-N	389.381	4.779	0	1	GJAF	
CNc1c(F)cccc1-c1nc2cc(Br)c(Br)cc2[nH]1	587136200	WXAQAVCNSUSVLO-UHFFFAOYSA-N	399.061	4.936	0	1	GJAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3ccc(I)cc3[nH]2)c1F	587150732	DWDIXHVNNQRQBO-WDEREUQCSA-N	396.178	4.717	0	1	GJAF	
Cc1ccc(C)c2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)nc12	587238626	FKBQDSOHRRZUCX-OMXJDXKCSA-N	399.535	4.735	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3c(F)cccc32)[C@@H]1c1ccc(F)cc1	587340514	YDLYQNYQAFILHA-FYYLOGMGSA-N	378.374	4.871	0	1	GJAF	
Cc1ccc(Cn2c([C@H]3CC(=O)c4cc(C)cc(N)c4O3)nc3ccccc32)cc1	587388730	AGGZMTKXEDBRBP-HSZRJFAPSA-N	397.478	4.990	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(-c4ccccc4)nc4cc(C)ccn14)[C@@H](C2)C3=O	587434756	ASVQPSQEQFVLQG-BVZFJXPGSA-N	396.446	4.807	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CC2=O)[C@H](C)CN(Cc2ccccc2)C[C@H]1C	587475845	NATCFQSQJXTKSZ-QZTJIDSGSA-N	393.527	4.837	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](C1(c3ccccc3C)CCOCC1)CC2=O	587492483	QVLHYVAYQQDXIZ-QFIPXVFZSA-N	380.484	4.735	0	1	GJAF	
CCOC(=O)C[C@@]1(c2ccc(F)c(C)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587504402	JIRGFKJXJJDHSH-XMMPIXPASA-N	396.458	4.827	0	1	GJAF	
O=C1C[C@@H](c2c(C(F)(F)F)nc3sccn23)Oc2c1ccc1c2CCCC1	587509382	RWYXVEMFCWFJGG-AWEZNQCLSA-N	392.402	5.000	0	1	GJAF	
CCOc1ccc(C(=O)[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC	587524346	MTRVUENYIXBTDR-JOCHJYFZSA-N	394.467	4.580	0	1	GJAF	
CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F	587555079	NKKPATLCQLYUDG-KNQAVFIVSA-N	380.371	4.633	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ncccn3)cc2)N1	587776992	ZYDJCCZZXYDQTE-HXPMCKFVSA-N	398.279	4.669	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CCc2ccc3c(c2)CCO3)N1	587834842	MOWRFVKWGNYTBL-BLVKFPJESA-N	390.296	4.731	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCC(F)F)c(OC)c2)N1	962964948	ZIAFSRHVRAUWLL-SPLOXXLWSA-N	386.442	4.834	0	1	GJAF	
CCCCCOc1ccc([C@]2(C)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1	963026879	NQOKVYMJKQMVQQ-OSPHWJPCSA-N	378.516	4.572	0	1	GJAF	
COc1cc(C(=O)c2c[nH]c3c(-c4ccoc4)cccc23)cc(OC)c1OC	1857773963	VZTLIMJKDRFDNN-UHFFFAOYSA-N	377.396	4.685	0	1	GJAF	
CCCCCOc1ccc(C=C[C@@]23NC(=O)CN2c2ccccc2C3(C)C)cc1	2356661986	XTDFZWAMNOPUHV-RUZDIDTESA-N	390.527	4.893	0	1	GJAF	
COc1ccc(C[C@@H]2C(=O)C[C@H]3CCN(CCC(C)C)[C@H]4CCC[C@@H]2[C@@H]43)cc1	211062419	NOXURLMMPFLQQR-MHYAVGLSSA-N	383.576	4.980	0	3	GJAF	
CC(C)(C)c1noc(-c2cccc3ccccc23)c1C(=O)N[C@H]1CCCC[C@@H]1O	775547	YGJJCJKVOMWOOW-OALUTQOASA-N	392.499	4.826	0	1	GJAF	
CC(C)c1ccc(Nc2cc(C(=O)N3CCOCC3)c3ccccc3n2)cc1	4911711	GJSJSNDGLQHLFM-UHFFFAOYSA-N	375.472	4.574	0	1	GJAF	
O=C(NCc1ccccc1)Oc1cccc(C(=O)c2nc3ccccc3s2)c1	28710802	UOTUHGPILFDFFL-UHFFFAOYSA-N	388.448	4.816	0	1	GJAF	
CCC[C@H](CC1(C(=O)Nc2nnc(-c3ccccc3)s2)CCCC1)C(=O)O	34803296	IDVFPKOTTTXBCR-OAHLLOKOSA-N	387.505	4.595	0	1	GJAF	
O=C(NCC1CCCCC1)c1ccncc1NC(=O)c1cccc2ccccc12	35815769	ZSPFVMNLOUVHDD-UHFFFAOYSA-N	387.483	4.797	0	1	GJAF	
CCCN1CCC2(CC1)Oc1ccc(F)cc1[C@H]1CC(c3ccc(F)cc3)=NN12	38147840	DQFDCTHXHPOSPZ-OAQYLSRUSA-N	397.469	4.710	0	1	GJAF	
COc1ccc(Oc2c(OC)cc(N[C@H](C)CCCN)c3ncccc23)cc1	40464973	FPOJIMUQPLXLOD-OAHLLOKOSA-N	381.476	4.584	0	1	GJAF	
CCCC[C@@H](/C=C1/C[C@@](CO)(COC(=O)[C@@H](CC)CCCC)OC1=O)CC	40896403	CLXYUHVWGLLPGS-JKWUPWDVSA-N	382.541	4.567	0	1	GJAF	
Oc1ccc([C@@H]2CNCCc3c2cc(O)c(OCc2ccccc2)c3Cl)cc1	45169129	KKWYOSMIDOVAFA-FQEVSTJZSA-N	395.886	4.608	0	1	GJAF	
CCN(C)c1ncc(C(=O)N2CCCC2)c(-c2ccc(-c3ccccc3)cc2)n1	82159313	UVIQKJMZKCMQMH-UHFFFAOYSA-N	386.499	4.503	0	1	GJAF	
COc1ccc(Nc2nnc3cc(-c4cc(O)ccc4Cl)cc(C)c3n2)cn1	96167781	OLAQXRSNCGXDSZ-UHFFFAOYSA-N	393.834	4.506	0	1	GJAF	
O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(F)cc2)CC1	101110512	OWFWWRUQOVWLAN-SAZHDORSSA-N	386.511	4.784	0	1	GJAF	
CCOc1cccc(C2(N3CCN(Cc4ccccc4)CC3)[C@@H]3CC(C)C[C@H]32)c1	101685245	SBNRJNNLQXJARV-HAYDWXEYSA-N	390.571	4.774	0	1	GJAF	
CC[C@@H](Cc1ccc(O)c2ccccc12)NS(=O)(=O)c1c(C)cc(C)cc1C	103251390	SFFRJYDGTHMNDH-IBGZPJMESA-N	397.540	4.770	0	1	GJAF	
C/C(=C\C=C\[C@@H](C)CC/C=C(\C)C[C@H]1OC(=O)C(=O)C1=O)CCCc1ccoc1	140795463	DWUSFZYWJLMUTN-YGXQDCERSA-N	398.499	4.921	0	1	GJAF	
COc1ccc(NC(=O)Nc2cc([C@@H]3C[C@H]3C)nn2Cc2ccccc2)cc1	299829084	SYTFCMROCOQUQX-DNVCBOLYSA-N	376.460	4.707	0	1	GJAF	
O=C1O[C@@H](c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)Cc2ccccc21	586989974	BOCAZJMSGIYNAU-OAQYLSRUSA-N	393.398	4.606	0	1	GJAF	
Cc1ccc2c3c(cc(Cn4nnc5ccccc54)nc13)-c1ccccc1C2=O	587098400	USFPXVVVSYFKKK-UHFFFAOYSA-N	376.419	4.548	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)C[C@@H](c1ncccc1O)CC3	587105722	GKZLMOCJNXXURQ-AWEZNQCLSA-N	378.431	4.819	0	1	GJAF	
N[C@H](N=O)c1ccc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1	587149250	JCTORRWQQXQRBC-VQTJNVASSA-N	375.407	4.627	0	1	GJAF	
O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(F)c(Br)n3)nc2c1	587154596	BVAULKPQDRLBHF-UHFFFAOYSA-N	396.219	4.758	0	1	GJAF	
CCc1ccc2[nH]c(-c3c(I)cnn3[C@H](C)CC)nc2c1	587181019	LLRRCUXQOXTSKL-SNVBAGLBSA-N	394.260	4.564	0	1	GJAF	
CC(=O)c1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1	587183671	GHAQDYSLMKJEAL-VMPITWQZSA-N	388.208	4.541	0	1	GJAF	
Cc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1C	587239386	JZBLUSYOMHUONJ-KFCXZAFISA-N	399.535	4.735	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc(Br)cnc1F)CC2=O	587472443	QOBDQLWBXSQGIJ-GOSISDBHSA-N	394.240	4.522	0	1	GJAF	
CCCCC[C@H](C(=O)OCC)[C@@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587486019	XTEOQUYNUGSHJU-VGOFRKELSA-N	376.493	4.828	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514234	WEJXCEPXPAKSJH-AUSIDOKSSA-N	385.504	4.737	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc2cccc(F)c2n1	587569842	MMFNARAUMKAFDF-CVDCTZTESA-N	387.366	4.782	0	1	GJAF	
CC(C)COC1=C[C@]2(CCC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587597262	QKIJDYRBEMRLLQ-REWPJTCUSA-N	380.440	4.833	0	1	GJAF	
C[C@H]1CCCC[C@@H]1NC(=S)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587660319	ANJBIQBDXYFEBG-LIRRHRJNSA-N	395.503	4.504	0	1	GJAF	
c1ccc(-c2ncc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)cc1	653740504	ZIECGUJJWHJVQV-FYYLOGMGSA-N	398.510	4.913	0	1	GJAF	
CC(=O)Oc1ccccc1[C@@]1(c2ccc(C)cc2)NCCc2ccc(F)c(C)c21	962142901	HAYYABHSJAIKNC-RUZDIDTESA-N	389.470	4.805	0	1	GJAF	
CC[C@@H](NC(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1)c1ccc(F)cc1	1911575961	VJYXYOVHCOPMGX-VLUHHTHFSA-N	393.462	4.609	0	1	GJAF	
CC1=C[C@H](CNC(=O)c2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NC1CCCC1	2356309005	RGCIEBOMAUQHTG-QZNHQXDQSA-N	396.575	4.720	0	1	GJAF	
N[C@H](Cc1ccc(F)cc1)c1csc(Nc2ccc(C(F)(F)F)cn2)n1	61930364	AMJURJHHSHMXSR-CYBMUJFWSA-N	382.386	4.682	0	3	GJAF	
CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccccc3Cl)o2)c1	13611291	QAAZSECJUMWUTP-UHFFFAOYSA-N	392.864	4.541	0	1	GJAF	
CC(C)CCNC(=O)N[C@@H](c1ccccc1)c1nnc(-c2ccccc2Cl)o1	15778694	PIOIVEOAOLOVAJ-SFHVURJKSA-N	398.894	4.825	0	1	GJAF	
c1cncc(C2=NC[C@H](c3cccc(OCc4ccc5ccccc5n4)c3)O2)c1	26184129	LSTXFUDLBZIVBJ-HSZRJFAPSA-N	381.435	4.727	0	1	GJAF	
C[C@@H](NC(=O)C1(C(F)(F)F)CC(C)(Cl)C1)c1ccc(Br)cc1	26568292	LEYXBSWEVKZDEW-BZFQTPOWSA-N	398.650	4.966	0	1	GJAF	
CC(C)(C)Nc1nccc([C@@H]2CCCN(CCc3c[nH]c4ccccc34)C2)n1	40915262	NLLLUHBDEUGOQZ-GOSISDBHSA-N	377.536	4.590	0	1	GJAF	in-vitro
CCOc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1	95588934	HJGLIOGQYDVRNB-UHFFFAOYSA-N	395.524	4.785	0	1	GJAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCNCC4)no2)cc1Cl	139947303	FHCSSUVFKCJFPU-UHFFFAOYSA-N	383.879	4.532	0	1	GJAF	
O=C(c1ccc(Cl)cc1)[C@@H]1c2c(c(O)n(-c3ccccc3)c2O)[C@@H]2CCCN21	169688643	JYLRYJNYVUVJKT-LPHOPBHVSA-N	394.858	4.616	0	1	GJAF	
CN1C(=O)CCc2cc(-c3cncc(CSc4ncccc4Cl)c3)ccc21	220995269	DYCSGHHJCVMXGL-UHFFFAOYSA-N	395.915	4.998	0	1	GJAF	
Oc1cc(-c2ccc3c(c2)OCO3)cc(-c2nc3cnc4ccccc4c3[nH]2)c1	586914324	CGULRSXPGXPXJM-UHFFFAOYSA-N	381.391	4.879	0	1	GJAF	
[O-][n+]1ccccc1SCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1	586968764	JDUJSMIBWYJQIN-UHFFFAOYSA-N	390.493	4.765	0	1	GJAF	
COC(=O)c1cccc2c1Cc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586990892	HQPPXLOARGXNRN-UHFFFAOYSA-N	393.398	4.510	0	1	GJAF	
O=C(O)C[C@H]1c2ccccc2-c2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O	586991810	WOQWLRCSBFHEMX-INIZCTEOSA-N	393.398	4.739	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c1	587017761	YVQZEPZFRTXRIS-SFHVURJKSA-N	375.453	4.769	0	1	GJAF	
Oc1ccc2scc(-c3nc4cccc(I)c4[nH]3)c2c1	587031721	AIBPOBZBLBQXFF-UHFFFAOYSA-N	392.221	4.755	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2cccc(C(F)(F)F)c2[nH]1	587043511	QXYQYNPCDVTVON-ZDUSSCGKSA-N	397.809	4.891	0	1	GJAF	
Oc1c(F)cc(F)cc1-c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	587133863	FIMKJSBMCIDIQJ-UHFFFAOYSA-N	393.109	4.995	0	1	GJAF	
Cc1nc2[nH]c([C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)nc2cc1Br	587197817	PHSDZRHVFXOESQ-CYBMUJFWSA-N	397.317	4.593	0	1	GJAF	
C[C@]12CC(=O)C[C@@]1(C)C[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587349605	GHIBZSPRTPSPKO-IQFVJIFQSA-N	394.442	4.798	0	1	GJAF	
CCCCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC	587442578	QZQDUBKCYRYCAS-UZUQRXQVSA-N	382.456	4.762	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCO[C@H](c3ccc(OC)cc3)C1)CC2=O	587484800	IFGBZKKHWLBNLG-GMAHTHKFSA-N	382.456	4.609	0	1	GJAF	
O=C1C[C@@H](c2ccc(N3CCOCC3)cc2Cl)Oc2c1ccc1c2CCCC1	587504932	JMFYHEASEMDCNH-QFIPXVFZSA-N	397.902	4.762	0	1	GJAF	
COc1ccc(C)cc1[C@]1(CCC(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3	587521224	BMFOIDZWQPJCNX-DEOSSOPVSA-N	394.467	4.608	0	1	GJAF	
CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1F	587720607	SYJOKGQGAMQDSF-YPMLDQLKSA-N	382.248	4.750	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3c(F)ccc(F)c32)N1	587729279	GKDDQFDVVSZOEQ-LZVRBXCZSA-N	382.223	4.590	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCOc3cc(F)ccc32)N1	587735392	UHLCZTYRCSGNPI-WYRIXSBYSA-N	394.259	4.678	0	1	GJAF	
CC(C)C[C@]1(c2cccnc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587774362	MTBLZKLBILLEIF-ORAYPTAESA-N	377.301	4.807	0	1	GJAF	
Cc1ccc2c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(O)[nH]c2c1	587805190	SHBDMUDIPZUETP-MLCYQJTMSA-N	389.268	4.707	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc3c(s2)C[C@H](C)CC3)N1	587860048	ZLZUXVPLVXAYFT-KEYDSSBGSA-N	395.341	4.793	0	1	GJAF	
CCOc1c(Cl)ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1F	962634575	KSXNZKKQTFKVMM-MPBGBICISA-N	393.886	4.861	0	1	GJAF	
CCCC[C@]1(c2cccs2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962657504	BWITYNMUCUDXQR-DHIUTWEWSA-N	394.540	4.829	0	1	GJAF	
Cc1nc(N2CCCCC2)ncc1[C@@]1(C)NCCc2cccc(-c3ccccc3)c21	962667776	VPAGVKKBAZMUOF-AREMUKBSSA-N	398.554	4.852	0	1	GJAF	
CCCCOc1ccc([C@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1OC	963606493	HVVIHRLZLJUPHQ-NPMXOYFQSA-N	385.504	4.515	0	1	GJAF	
CC(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@H]2[C@H]1OC(=O)C=Cc1ccc(O)cc1	2356531543	CNRYFYMUJFKVPA-DUSBTPNUSA-N	386.532	4.941	0	1	GJAF	
CN1CCC=C(c2nsnc2OCCCCCCCCCCCCO)C1	13527343	XCYNAFSXKQRKGO-UHFFFAOYSA-N	381.586	4.529	0	1	GJAF	
CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CC(C)C)[nH]c(=O)c12	13585121	BDNGEFWFWXEGJP-UHFFFAOYSA-N	399.709	4.830	0	1	GJAF	
CC1=CC2=NC[C@@H](C(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)CN2C=C1	43021776	GSEJDXHQSCQFEA-LJQANCHMSA-N	392.886	4.906	0	1	GJAF	
CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)[nH]c2cc(OC)ccc2c1=O	49068196	KRIDLARCGNUSQX-UHFFFAOYSA-N	379.456	4.678	0	1	GJAF	
O=C(c1nnc(-c2ccccn2)o1)[C@H]1CCc2cc(Oc3ccccc3)ccc2C1	71316270	HLMNHEOLJAXWIH-SFHVURJKSA-N	397.434	4.912	0	1	GJAF	
COc1cccc(CN2[C@@H]3CNC[C@H]2[C@H]3c2ccc(/C=C/c3ccccc3)cc2)c1	100109256	MFQNOQVHANJUBI-OKDUOQSKSA-N	396.534	4.805	0	1	GJAF	
O[C@H](CN1[C@@H]2CC[C@@H]1CC(c1ccccc1)C2)c1ccc(Br)cc1	140463699	MFENLEFQLPLCJU-NJDAHSKKSA-N	386.333	4.893	0	1	GJAF	
O=[S@@](c1ccccc1)N1CCC2(CC1)O[C@@H](c1ccccc1)c1ccccc12	141799490	PJFGRRRPVXWWRU-NEKDWFFYSA-N	389.520	4.820	0	1	GJAF	
COc1ccc(OC)c(Nc2nc3cc(C(=O)O)ccc3c3sccc23)c1	167761331	SVSZAQCXMXKPDK-UHFFFAOYSA-N	380.425	4.909	0	1	GJAF	
CC[C@@H]1CCCCN1C(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587105174	RHLAVAHAXADSES-QGZVFWFLSA-N	384.479	4.780	0	1	GJAF	
CCCOc1cc2nc(-c3ccc(F)c(OC)c3N)[nH]c2cc1Br	587135271	WNIUAGVXYREHPF-UHFFFAOYSA-N	394.244	4.511	0	1	GJAF	
C[C@@]1(c2ncccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332693	RSRLOUVTIAWAFG-GHTZIAJQSA-N	383.806	4.854	0	1	GJAF	
CC(C)(CC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C(=O)O	587347524	BFRDFDOEOXAULX-AVRDEDQJSA-N	386.419	4.540	0	1	GJAF	
COCC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587349980	QWCMIOSDROGYJN-VWNXMTODSA-N	392.426	4.822	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCN(c3ccccc3C(F)(F)F)CC1)O2	587383551	YNPAKQLWLIOSIJ-UHFFFAOYSA-N	390.405	4.600	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(Br)c1)CC2=O	587456607	SCKKEMJDFFOXJK-GOSISDBHSA-N	391.261	4.822	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c[nH]nc1-c1cc(F)cc(F)c1)CC2=O	587466536	LVLSGLKDAQVGRX-LJQANCHMSA-N	384.382	4.720	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCO[C@@H](c3ccc(OC)cc3)C1)CC2=O	587484794	IFGBZKKHWLBNLG-FYYLOGMGSA-N	382.456	4.609	0	1	GJAF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1cc(Cl)c(Cl)cc12	587500698	NMLWKABTHVEDDJ-FQEVSTJZSA-N	388.250	4.685	0	1	GJAF	
COc1ccc2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(OC)nc2c1	587524080	JENRUODSMKJIMD-QFIPXVFZSA-N	389.451	4.837	0	1	GJAF	
Cc1ccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C(=O)C(F)(F)F)cc1C	587648793	HPMAMKYPQBAFRC-UHFFFAOYSA-N	395.402	4.600	0	1	GJAF	
Cc1csc2c(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)ncnc12	587661708	BGXDXFKPAPTHCE-UHFFFAOYSA-N	388.427	4.505	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)c2ccc(F)cc2)N1	587728540	FHBGLJIIZYWEME-NSPYISDASA-N	394.259	4.750	0	1	GJAF	
CCC1(CC)[C@H](OC)[C@H](C)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587814477	ZRXYCTVDXWLDKV-OFAPRRGQSA-N	384.333	4.789	0	1	GJAF	
Cc1cccc2c1OCCC[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587836343	SUYJJOFECNOMEH-RBZFPXEDSA-N	390.296	4.847	0	1	GJAF	
Cc1cc(OC(C)(C)C)n(C[C@@H](c2cccc(Br)c2)N(C)C)c1O	587938880	FFWPWVAMHQWUQR-INIZCTEOSA-N	395.341	4.745	0	1	GJAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2cnncc2[nH]1	587948323	AHEBAUBQMIRKCX-QEEYODRMSA-N	378.476	4.638	0	1	GJAF	
COc1ccc2c(c1)[C@@H](c1cnc3cc(OC)cc(OC)c3c1)N(C(C)C)CC2	962093979	UVRSHAMSTVEADC-XMMPIXPASA-N	392.499	4.617	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@H]1c1cnc(-c2ccccc2F)nc1	963288515	CNZQXFLPPAJOFZ-LJQANCHMSA-N	398.279	4.623	0	1	GJAF	
COc1ccc(C(F)(F)F)cc1[C@]1(C)N[C@H](C)Cc2c(OC)ccc(OC)c21	963637675	TVAISJDCAJSPJG-ODXCJYRJSA-N	395.421	4.529	0	1	GJAF	
COc1cc(-n2nc(-c3ccc(Cl)cc3)c3cccnc32)cc(OC)c1OC	1911579496	GZDIMFGBQOEYMA-UHFFFAOYSA-N	395.846	4.767	0	1	GJAF	
CCCCC(=O)N(C)c1c(CC)nc2c(OCc3ccccc3C)cccn12	61897872	CKPSZAYTTKFVBD-UHFFFAOYSA-N	379.504	4.937	0	3	GJAF	
CCN(CC)C(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1	9433488	IYGZISPDPMJSJW-NHCUHLMSSA-N	396.556	4.840	0	1	GJAF	
C[C@H]1Cc2ccccc2N1C(=O)CC1CCN(Cc2cccc(Cl)c2)CC1	13860164	URRXCOKWLLNWKL-KRWDZBQOSA-N	382.935	4.920	0	1	GJAF	
CN1CCC[C@@H]1CCNc1nc(Nc2ccc(Cl)cc2)nc2ccccc12	29206361	OLKXACNFEOVMGS-QGZVFWFLSA-N	381.911	4.923	0	1	GJAF	
Cc1c(O)ccc2c1C=C[C@]1(C)[C@@H]3CC[C@]21O[C@@]1(OC(C)(C)[C@@H](C)[C@H]1O)[C@H]3C	34575391	GCZMATIVRQRSGU-PBRODLAQSA-N	384.516	4.507	0	1	GJAF	
COc1ccc2[nH]c([C@@H]3CCN(Cc4ccc(C(F)(F)F)cc4)C3)nc2c1	51076798	WHCMSCSWOHFNTR-CQSZACIVSA-N	375.394	4.580	0	1	GJAF	biogenic
CCCCN(C)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1	66113095	KYGYKTIJFNMXMQ-UHFFFAOYSA-N	379.426	4.642	0	1	GJAF	
CC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3cc(C)c(OC)cc3C)ccnc21	84709652	LLBPFEMOWJUTHA-LJQANCHMSA-N	377.488	4.753	0	1	GJAF	
Nc1ncnc2[nH]c(C(=O)c3ccccc3)c(-c3c(Cl)cccc3Cl)c12	96921766	GWSWWBPVINXTDG-UHFFFAOYSA-N	383.238	4.745	0	1	GJAF	
COc1cccc(F)c1[C@@H]1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1	103270537	QFJWRHMGPXIECF-INIZCTEOSA-N	397.368	4.987	0	1	GJAF	
CCOC(=O)c1ccc2c(c1)c1c(c(-c3cccc4ccccc34)[n+]2C)CCO1	169323742	SKDKUPFQIPGURA-UHFFFAOYSA-N	384.455	4.596	0	1	GJAF	
O=C(Oc1cccc(Cl)c1)c1cc2cc(CBr)ccc2oc1=O	221490296	RNWNTBMGGUARMR-UHFFFAOYSA-N	393.620	4.561	0	1	GJAF	in-vitro
CCOC(=O)c1sc2ccc(N)cc2c1NC(=O)c1ccc(F)c(Cl)c1	299865146	NKGXEFBISGSEPW-UHFFFAOYSA-N	392.839	4.705	0	1	GJAF	
O=S(=O)(Cc1ccccc1)N1Cc2ccccc2[C@@H]1c1c[nH]c2ccccc12	299866536	WCZRIPJXOMUAPT-HSZRJFAPSA-N	388.492	4.603	0	1	GJAF	
Oc1cccc(CCCCc2nc3c(Cl)c(Br)cnc3[nH]2)c1	586896752	XBDFAKAZHATCJK-UHFFFAOYSA-N	380.673	4.645	0	1	GJAF	
CC[C@@H]1OCCC[C@@H]1c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1	586912451	ORISAHVOWMYWDM-PXNSSMCTSA-N	380.444	4.814	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H](Cn1cncn1)CCCC3	587105358	ZKLFYUOKWWFZCP-HNNXBMFYSA-N	380.451	4.548	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cc(Br)cc(F)c2[nH]1	587233581	RDEQXBQJCBKLKU-CMPLNLGQSA-N	398.276	4.625	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(Cc3[nH]c4ccccc4c3C2)[C@H]1c1ccc(F)cc1	587345696	JVCVILRKULURFA-UKILVPOCSA-N	399.421	4.909	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc3c1N(C(=O)OC(C)(C)C)CC3)O2	587399652	MDIFDQDUXGZVTF-IBGZPJMESA-N	394.471	4.581	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cc(Br)ccc1Cl)[C@@H](C2)C3=O	587416441	BAQVFJFATYQYQB-UGSOOPFHSA-N	393.664	4.774	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CCC[C@H]1c1ccc(OC(C)C)cc1)[C@@H](C2)C3=O	587439148	JSPNWOIZYLVWQN-MZLICYQSSA-N	378.468	4.936	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)c(O)c(OCC)c1)CC2=O	587461903	VCQLZRMZTBCQCV-KRWDZBQOSA-N	376.836	4.809	0	1	GJAF	
O=C1C[C@@H](c2c(-c3ccccc3)nc3ncccn23)Oc2c1ccc1c2CCCC1	587514679	IYJFMIMQMXXWJV-NRFANRHFSA-N	395.462	4.982	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccnc(C(F)(F)F)c1	587559235	ZTZQROQXYZQWLX-QFBILLFUSA-N	387.313	4.509	0	1	GJAF	
CCCCCCN1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587584596	YZGJQRPCOBNSJE-OAQYLSRUSA-N	395.499	4.769	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCOc3cc(F)ccc32)N1	587736575	WKGGOXLDPJDIES-WYRIXSBYSA-N	394.259	4.678	0	1	GJAF	
Cc1nc2cccc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2o1	587780143	YVUJERSNHORJFW-APBUJDDRSA-N	389.268	4.836	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc3c(s2)CCC3)N1	587855403	GAVHWNZKBSROHS-XTZNXHDOSA-N	380.326	4.936	0	1	GJAF	
CCCOc1ccc(C(=O)n2nc(-c3cccc(F)c3)cc2OCC)cc1OC	587870359	GFJQURNSQSROSL-UHFFFAOYSA-N	398.434	4.574	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c2c1	587955146	GEKBXYOSPDTTFZ-HXUWFJFHSA-N	390.508	4.731	0	1	GJAF	
c1ccc(-c2csc3ncnc(N4CCC(CNCCC5CC5)CC4)c23)cc1	653767504	OGPCNSREQLWKEK-UHFFFAOYSA-N	392.572	4.964	0	1	GJAF	
CC[C@@H](C)C[C@]1(c2ccccn2)c2cc(OC)ccc2CCN1CCCOC	961329278	XWMBHJYCMRDAKH-NTKDMRAZSA-N	382.548	4.665	0	1	GJAF	
CC[C@@]1(c2cc(Cl)ccc2OC)c2cc(OC)c(OC)cc2C[C@H](C)N1C	962628857	QNWBOTIAIQIFJL-FPTDNZKUSA-N	389.923	4.896	0	1	GJAF	
O=C(Nc1nc2ccc(-c3ccc(F)c(F)c3)cc2s1)N1CC[C@@H](F)C1	1772597439	MAOFAMSBMWXAGH-GFCCVEGCSA-N	377.391	4.817	0	1	GJAF	
O=C(O)CC[C@@H]1CCc2cc(-c3cc(OC(F)(F)F)ccc3F)ccc2O1	1772649910	KQNFDFQXGLAIFE-ZDUSSCGKSA-N	384.325	4.950	0	1	GJAF	
CCc1sc2ncnc(N[C@@H](C)C(=O)O)c2c1-c1cccc(C(F)(F)F)c1	1857560283	FJKSATVQWJHREF-VIFPVBQESA-N	395.406	4.825	0	1	GJAF	
COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)c(F)c1)CC2	1857654723	OXEWWESMQJCNFS-UHFFFAOYSA-N	393.458	4.774	0	1	GJAF	
C[C@@H]1CCC[C@@H]1N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1	1911570424	FXTWTPQSOXVELW-XWRIVVANSA-N	399.332	4.981	0	1	GJAF	
CCc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1	12386468	FRTCQACCHWMFAF-UHFFFAOYSA-N	392.543	4.528	0	3	GJAF	
CCCCCCC1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NC[C@H](O)CC	4212341	IYLMKVJIZRRUOL-HJNYFJLDSA-N	388.552	4.711	0	1	GJAF	
CC(=O)NCC(CCN1[C@@H](C)CCC[C@@H]1C)(c1ccccc1)c1ccccc1	29548459	ZCSGMLMXLUHPPV-SFTDATJTSA-N	378.560	4.762	0	1	GJAF	
O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccccc31)c1ccccc1CO2	38153827	QKISTZHQZRAQFD-YBFXNURJSA-N	382.419	4.759	0	1	GJAF	
Cc1ccc(-c2c(C)c(CN[C@@H]3CCC[C@@H]3F)nn2-c2ncccc2Cl)cn1	40875058	YPPWGAAMPXLSEU-ZWKOTPCHSA-N	399.901	4.580	0	1	GJAF	
Cc1cccc(-c2nc(NC[C@H]3CCCO3)ncc2-c2nc(C)c(C)s2)c1	82173207	GCHVPWBOOLAPEK-QGZVFWFLSA-N	380.517	4.783	0	1	GJAF	
Cc1nc(-c2cnc(NC[C@H]3CCCO3)nc2-c2ccccc2F)sc1C	82175581	WLZAXQULVKQKHO-CQSZACIVSA-N	384.480	4.614	0	1	GJAF	
CC(=O)N1N=C(c2ccc(-c3ccc(F)cc3)o2)O[C@@H]1c1ccccc1Cl	103208768	FFYKGEFXDZGYGH-HXUWFJFHSA-N	384.794	4.978	0	1	GJAF	
Cc1cc(O)c(-c2ccc([C@@H]3CCCNC3)cc2)c2c1[nH]c(=O)c1sccc12	165139284	OUVMMTWUDVNCFP-MRXNPFEDSA-N	390.508	4.891	0	1	GJAF	
COc1ccc2ncoc2c1[C@@H]1CCCC(=O)N1Cc1ccc2ccccc2n1	167871583	CJDRBECPLUUKFY-IBGZPJMESA-N	387.439	4.638	0	1	GJAF	
CN1CCC(n2cc(-c3ccc4c(c3)CC[C@H]4N=O)c(-c3ccncc3)n2)CC1	169686131	DJXMCIWYEITNAK-JOCHJYFZSA-N	387.487	4.633	0	1	GJAF	
O=C(Nc1ccccc1Cl)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1	169721967	WAXKRURKHONNJB-OKILXGFUSA-N	392.842	4.935	0	1	GJAF	
NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(Cn3cnc4ccccc43)cc2n1	205653685	YURGYLHYWPFNAA-UHFFFAOYSA-N	396.425	4.538	0	1	GJAF	
CC(C)(C)[C@H]1CC=C(c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)CC1	206185836	GKCGYWBQEMHUJS-IBGZPJMESA-N	391.515	4.741	0	1	GJAF	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1	586884782	ARNHLBWYQUJQEB-JDNHERCYSA-N	381.220	4.749	0	1	GJAF	
O=C1CCC[C@@H](c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)CC1	586884941	SDWXHKAGRZIPJV-MRVPVSSYSA-N	391.187	4.841	0	1	GJAF	
CCCCCOc1cc2nc(C3CC4(COC4)C3)[nH]c2cc1Br	586918071	WBPOQUWFCAURHU-UHFFFAOYSA-N	379.298	4.788	0	1	GJAF	
CCCC(Br)(CCC)c1nc2cc(OC)c(C(=O)OC)cc2[nH]1	586971462	SGGXJWFTZGSHCW-UHFFFAOYSA-N	383.286	4.549	0	1	GJAF	
CCOC(=O)[C@@H]1CC[C@H](C)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586993564	YBPSTKLRXWSVLQ-SWLSCSKDSA-N	387.435	4.696	0	1	GJAF	
Cc1ccc(-c2nc(-c3nc4c(C)c(Br)cnc4[nH]3)cs2)o1	587016450	LSGXWZSPXPMSAF-UHFFFAOYSA-N	375.251	4.721	0	1	GJAF	
CC(C)(C)OC(=O)N1CCc2scc(-c3nc4ccnc(Cl)c4[nH]3)c2C1	587032503	XEQRETOECSICFM-UHFFFAOYSA-N	390.896	4.633	0	1	GJAF	
C[C@@]1(c2ccc(N)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335495	RBFWHFJLZUGXQM-IRLDBZIGSA-N	381.378	4.527	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)CC[C@@H](n2cnnc2)C3)c1	587362753	MNSJFGHXFFZTFR-MRXNPFEDSA-N	396.450	4.978	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccn1-c1cccc(Br)c1)O2	587370724	HNZJFIWAUJTGDV-LJQANCHMSA-N	397.272	4.837	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C(F)(F)F)nn1C1CCCC1)O2	587381957	JBORYOAVVHBXBR-MRXNPFEDSA-N	379.382	4.614	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(C(=O)OCC)c(Cl)c1)CC2=O	587460893	HLTVFYYSUFZQJC-LJQANCHMSA-N	388.847	4.881	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(OC)cc1)(c1ccco1)CC2=O	587480969	LRDONPSKCQBDTH-HSZRJFAPSA-N	378.424	4.855	0	1	GJAF	
CC(C)(C)OC(=O)N(C[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)C(C)(C)C	587506151	NRZFNUZHFLKVFJ-INIZCTEOSA-N	387.520	4.935	0	1	GJAF	
CC[C@]1(c2ccc(Cl)c(N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542765	JGWNLCSRAXUXOG-DENIHFKCSA-N	395.842	4.895	0	1	GJAF	
CC[C@@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568797	NEEAJAPANFBLFU-KNQAVFIVSA-N	382.362	4.938	0	1	GJAF	
Cc1ccc2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(O)nc2c1	587587528	OHDIFCMJQWUDAJ-NFBKMPQASA-N	399.402	4.657	0	1	GJAF	
COC[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587696207	DMDWLGWSWNFFMT-VOJFVSQTSA-N	398.703	4.666	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn3cc(Cl)ccc3n2)N1	587701417	BPNUJDDQTXKECH-XLFHBGCDSA-N	394.675	4.513	0	1	GJAF	
C[C@H]1Cc2ccc(F)cc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587731186	KRPVUZMARJJZNK-ZDCWMAILSA-N	378.260	4.697	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ncccn3)cc2)N1	587774098	LHPDFKVMRKXEEY-CWTRNNRKSA-N	398.279	4.669	0	1	GJAF	
CCOc1cccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587802226	QDTGBXAHVCUNIN-BUXKBTBVSA-N	378.285	4.785	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cc(C(F)(F)F)[nH]n1	587865337	VEYJFENNSNCHJZ-UHFFFAOYSA-N	390.287	4.699	0	1	GJAF	
Cc1nc2ccccn2c1-c1csc(-n2nc3cc2Oc2ccc(F)cc2-3)n1	587875252	CGCGUGZWBFPRHH-UHFFFAOYSA-N	389.415	4.864	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(C3(c4cccc(OC)c4)CCCC3)[nH]c2c1	587932382	DLMGVEHLDCQGKZ-UHFFFAOYSA-N	378.472	4.537	0	1	GJAF	
CN1CCN(c2ccc3nc(Cc4ccccc4-c4ccccc4)[nH]c3c2)CC1	587959656	RMSSGENVHJXAIQ-UHFFFAOYSA-N	382.511	4.573	0	1	GJAF	
Cc1nn(C)c(Oc2ccccc2)c1[C@@H]1c2c(F)cccc2C[C@H]2CCCN21	963098497	IDZVYLACSSTEKA-VGOFRKELSA-N	377.463	4.770	0	1	GJAF	
CCOC(=O)CCC[C@]1(c2ccccc2F)c2c(F)cccc2C[C@H]2CCCN21	963110525	VPVVSQYCVIAHSS-KOSHJBKYSA-N	399.481	4.962	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]21CC(C)(C)Cc2oc(C)c(C(C)=O)c21	963632601	GCJNILYSEKRWHL-RKNYENMMSA-N	397.515	4.558	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1C1CCOCC1	1857654307	XCSKWHDQMBVSNR-UHFFFAOYSA-N	382.548	4.771	0	1	GJAF	
CCC(Br)=CC=C[C@@H]1C[C@@H]2O[C@H](C=C=CBr)C[C@H]2O1	2356597085	UEQYOOYTFGFGQB-VEJAXTQISA-N	390.115	4.610	0	1	GJAF	
CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)c(C)s1	1366409	YJIFWLHVSPRMJN-UHFFFAOYSA-N	397.544	4.792	0	3	GJAF	
Cc1cccc(CNc2ncnc3ccc(-c4ccc(C(=O)N(C)C)cc4)cc23)c1	4268161	UHPNAZQXPRYSMC-UHFFFAOYSA-N	396.494	4.919	0	1	GJAF	
COc1cc(O)c(-c2ccc(OC)c3c(O)cc(C)cc23)c2c1C(C)=N[C@H](C)C2	13359180	CAGBCZAJHUAFBK-CYBMUJFWSA-N	391.467	4.997	0	1	GJAF	biogenic
COc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1F	13755790	DYJXKHJKHDHNON-UHFFFAOYSA-N	392.398	4.850	0	1	GJAF	
CCOC(=O)CCn1c2ccccc2[n+]2nc3c(cc12)-c1cccc2cccc-3c12	26816922	RDUSNOSDGNLWGT-UHFFFAOYSA-N	394.454	4.529	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C(C)(C)C)cc3)C[C@H]1C=N2	36400388	GFDOYIGAUUKCQE-SFHVURJKSA-N	390.483	4.973	0	1	GJAF	
COc1c(C(C)C)cc2c(c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@@H](OC(C)=O)[C@@H]2O	38209397	UHPGCRALOJCSQJ-SPAWWWTRSA-N	390.520	4.587	0	1	GJAF	biogenic,in-vitro
C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccccc1Cl	43016114	TXLCIUHAUUABEX-GFCCVEGCSA-N	397.887	4.955	0	1	GJAF	
Cn1cncc1C(=O)Nc1cccc(-c2csc(-c3nc4ccccc4[nH]3)c2)c1	45168464	DGPSECMSRVSTAS-UHFFFAOYSA-N	399.479	4.944	0	1	GJAF	
CC(C)=CCn1c2ccccc2c2cc(C(=O)N3CCSCC3)nc(C)c21	58538015	PVODZCCBHPMECO-UHFFFAOYSA-N	379.529	4.653	0	1	GJAF	
Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(OC(F)F)cc3)c2n1	68196714	LUSYJWLAUDXJHL-UHFFFAOYSA-N	399.445	4.634	0	1	GJAF	
O=C(NCCCCNC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1	68586844	PUAVYUIEKOXDJR-UHFFFAOYSA-N	395.290	4.717	0	1	GJAF	biogenic
CC[C@H](C)NC(=O)c1cnc(NCC2CCCCC2)nc1-c1cccc(C)c1	82160112	MOYJPSGWKZGPHW-KRWDZBQOSA-N	380.536	4.973	0	1	GJAF	
c1ccc(CNc2ncnc3c2nc(C2CCCCC2)n3C[C@H]2CCCO2)cc1	82178452	SDGUNOUOXMHYFU-LJQANCHMSA-N	391.519	4.665	0	1	GJAF	
COCCn1c(-c2ccc(Cl)cc2)nc2c(NC3CCCCCC3)ncnc21	82187552	GCJPLEBDEJTGKV-UHFFFAOYSA-N	399.926	4.928	0	1	GJAF	
O[C@](/C=C/c1ccc[nH]1)(c1ccccc1)[C@@](O)(/C=C/c1ccc[nH]1)c1ccccc1	103171417	KLNLFRJLOOUDCN-YQVBDOMXSA-N	396.490	4.845	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@@H](c2ccco2)[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1	169724290	RCUADYZTTCAPPL-HOTGVXAUSA-N	388.349	4.514	0	1	GJAF	
Cc1ccc(Cn2c(=N)n(C[C@H](O)c3ccc(Cl)cc3)c3ccccc32)cc1	473090175	VKDITENVZVNPTC-QFIPXVFZSA-N	391.902	4.666	0	1	GJAF	
Cc1onc(-c2nc3ncc(Cl)cc3[nH]2)c1COc1ccccc1Cl	587063194	HPXBLCMMLMOWQR-UHFFFAOYSA-N	375.215	4.807	0	1	GJAF	
Cc1c(-c2nc3cc4c(cc3[nH]2)OCCCO4)cnn1-c1ccc(Cl)cc1	587076242	RTFPOZLEOYZIGY-UHFFFAOYSA-N	380.835	4.539	0	1	GJAF	
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(Br)cc2[nH]1	587078802	BOEKZXLGKOOLLU-ZDUSSCGKSA-N	389.684	4.703	0	1	GJAF	
Cc1cc(C)n([C@H]2CCc3c(nc4cccc5c4c3-c3ccccc3C5=O)C2)n1	587104702	HTCNYNPSAFHHIA-INIZCTEOSA-N	379.463	4.990	0	1	GJAF	
Cc1cc2[nH]c(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)nc2c(C)n1	587231967	JKOPNCJVYBLWCM-UHFFFAOYSA-N	393.491	4.539	0	1	GJAF	
O=C1c2ccc(O)cc2OC2(CCC3(CCOC3)CC2)[C@H]1c1ccc(F)cc1	587360085	UIIIQAYQSAHTIZ-RBKXMNCYSA-N	382.431	4.610	0	1	GJAF	
COc1ccc([C@]2(Cc3cccc(F)c3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587384364	KWIOOXFRCKZBAP-DEOSSOPVSA-N	391.442	4.828	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(-c3nccs3)c1C)CC2=O	587497396	VXHWMICEWROJES-LJQANCHMSA-N	382.485	4.915	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccnc1C(F)(F)F	587553580	FVNHEQJFHLORIB-YJBOKZPZSA-N	387.313	4.509	0	1	GJAF	
Cc1ncc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1-c1ccccc1	587579313	UODMSBJMMPWLGZ-URXFXBBRSA-N	398.418	4.589	0	1	GJAF	
Cc1cc(C(F)(F)F)cc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)n1	587658101	FYAVHZBFPCPFMP-UHFFFAOYSA-N	399.347	4.914	0	1	GJAF	
C[C@@H]1CCCC[C@H]1NC(=S)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587660314	ANJBIQBDXYFEBG-AUUYWEPGSA-N	395.503	4.504	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnc(C(C)(C)C)c2)N1	587771556	MGYDKBRHFHCMFV-VOJFVSQTSA-N	377.301	4.904	0	1	GJAF	
CCC[C@]1(c2c(C)n[nH]c2C)N[C@H](C)Cc2cc(Br)c(F)cc21	587802811	NWLFWHSFPPDYAV-MGNBDDOMSA-N	380.305	4.506	0	1	GJAF	
COc1ccccc1/C=C/[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587809854	RHSQLVJVJWPTBS-OCIHQYEZSA-N	376.269	4.886	0	1	GJAF	
Fc1ccc2c(c1)-c1cc(n(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)n1)O2	587874028	OFEUACVTJAWULT-UHFFFAOYSA-N	388.280	4.853	0	1	GJAF	
COc1ccccc1-n1cc([C@]2(C)NCCc3cccc(-c4ccccc4)c32)cn1	962661056	IZSBTRDQDYXAST-SANMLTNESA-N	395.506	4.957	0	1	GJAF	
COc1cccc(CCC(=O)Oc2ccc(/C=C/C(=O)O)cc2CC=C(C)C)c1	1857533894	DFEDSIFLBPLNGY-UKTHLTGXSA-N	394.467	4.840	0	1	GJAF	
COc1ccc2cc3cc(C(=O)NCc4ccc(F)cc4Cl)oc3nc2c1	4908496	CGHIEVVKWHOYNL-UHFFFAOYSA-N	384.794	4.712	0	1	GJAF	
CCCCN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1	13523796	SXEHINGRRBPCRH-UHFFFAOYSA-N	394.494	4.934	0	1	GJAF	
C[C@@H]1CNc2cccc(N3CCN(CCCc4c[nH]c5ccccc45)CC3)c2C1	13674842	PEAYDJLRNGKNSM-IBGZPJMESA-N	388.559	4.527	0	1	GJAF	
CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1	13780914	QOSLUZXSYUGPOU-UHFFFAOYSA-N	377.275	4.514	0	1	GJAF	
COc1ccc(-c2cc(=O)n(C3CCCC3)nc2-c2ccc(OC)cc2)cc1	26399254	PAQFYSIVYBERJR-UHFFFAOYSA-N	376.456	4.710	0	1	GJAF	
CCO[C@H](Cc1ccc2oc(Cc3nc(-c4ccco4)oc3C)cc2c1)C(=O)O	27308110	HEPMSBCEPCUQMR-HXUWFJFHSA-N	395.411	4.612	0	1	GJAF	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	36188614	VSFAEOLUWMPHBZ-MNLGXKRNSA-N	392.543	4.539	0	1	GJAF	
COc1cc2c(c(OC)c1OC)[C@H](Cc1ccc3ccccc3c1)N(C)CC2	40568314	ULJKQLKEXGBWMG-FQEVSTJZSA-N	377.484	4.637	0	1	GJAF	
CC(C)(C)CC(=O)NC1CCN([C@H](c2ccc(Cl)cc2)c2cccnc2)CC1	72103649	RFANYXRMRPGMIJ-JOCHJYFZSA-N	399.966	4.841	0	1	GJAF	
c1ccc(Cn2c(NC3CCN(C4CCCCC4)CC3)nc3cccnc32)cc1	84462483	LNDGOSQEAYHYMO-UHFFFAOYSA-N	389.547	4.689	0	1	GJAF	
O=C(C1CC1)[C@H](c1ccccc1F)N1C(=O)S/C(=C\c2ccccc2)C1=O	103264280	SOWSRJMIPLOOBW-FSEPTYSPSA-N	381.428	4.582	0	1	GJAF	
CC(C)(C)NC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1	142033001	MHXXAZLCVMJKPJ-QHCPKHFHSA-N	398.506	4.965	0	1	GJAF	
Fc1ccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2c1F	587080430	CQSQQBHUFBFHPM-UHFFFAOYSA-N	381.773	4.871	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cccc(N4CCC4=O)c3)nc3cccc1c23	587105208	SRVBQURNDHPSSP-UHFFFAOYSA-N	376.415	4.850	0	1	GJAF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3ccnc(Br)c3[nH]2)c1	587241529	FFYZPWLSNGCZAZ-UHFFFAOYSA-N	387.281	4.762	0	1	GJAF	
C[C@@]1(c2ccccc2C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348699	DXGXWUMXDSKMKW-REWPJTCUSA-N	392.382	4.504	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2ccc(Cl)cc21	587380223	RAHBEQICOXEZTP-HSZRJFAPSA-N	389.838	4.684	0	1	GJAF	
CC[C@]1(C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587544404	DNVRWVVZMNTTLK-BBRMVZONSA-N	388.288	4.700	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)c(O)cc1F	587558444	SGMDSLPLDLYEAM-YLJYHZDGSA-N	386.762	4.593	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(=O)c2ccc(Cl)cc2)N1	587698699	JADIFSPSCKSSIC-MGNBDDOMSA-N	396.687	4.874	0	1	GJAF	
CCOc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OC	587802674	SZYPGRGOUZYRBC-ZMZPIMSZSA-N	394.284	4.619	0	1	GJAF	
CC(C)C[C@@H]1CC(=O)C[C@@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12	587820366	ZWZGJHMNAINKNZ-VLXJIEOASA-N	382.317	4.733	0	1	GJAF	
COc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1S	587842438	DVYZLIGTXABQPS-MGNBDDOMSA-N	396.325	4.683	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(CN(C)C)cs2)N1	587844979	CTWNOGOSSIGDKX-VOJFVSQTSA-N	397.357	4.509	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](C)Oc3ccccc32)N1	587849165	JWDVNAHZERKJBJ-CLUVUEOHSA-N	376.269	4.537	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(C)nc1	587858362	GNVLMMSSOAXINI-UHFFFAOYSA-N	376.243	4.648	0	1	GJAF	
COc1ccc(CCCc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c(OC)c1	587928507	HVGPOORXJBSPNL-UHFFFAOYSA-N	382.357	4.913	0	1	GJAF	
COc1cccc(CCc2nc3cc(OC(C)C)c(Br)cc3[nH]2)c1	587931935	RHLJHCLHRROIAZ-UHFFFAOYSA-N	389.293	4.906	0	1	GJAF	
CCOC(=O)[C@]1(c2ccc(F)c3ccccc23)NCCc2c1sc(C)c2C	963007931	IRERNHSBQGEUAA-JOCHJYFZSA-N	383.488	4.610	0	1	GJAF	
FC(F)(F)c1nc2sccn2c1[C@H]1NCCc2c(Cl)cc(Cl)cc21	963113411	RBGDCDJYJGGPPK-NSHDSACASA-N	392.233	4.957	0	1	GJAF	
CCCCCc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1	963227051	FIRHZPBDKZKPJY-ZCYQVOJMSA-N	388.511	4.830	0	1	GJAF	
CCN1Cc2cc(-c3c(C)nc4c(OCc5ccccc5)cccn34)ccc2C1=O	1911573665	BNQOGECWBFADFA-UHFFFAOYSA-N	397.478	4.864	0	1	GJAF	
CC(C)=CC(=O)[C@@]12Oc3c(oc4cccc(C)c34)[C@@H](O1)[C@@H]1[C@H](C)CC[C@H]1[C@]2(C)O	14854132	CMCUAFWLFKBJIT-ZSNRHGDDSA-N	396.483	4.850	0	1	GJAF	biogenic
COc1ccccc1SC[C@H](C)CN[C@@H]1COc2ccccc2SC1	42887629	HZQHAAFWVRDHMZ-HZPDHXFCSA-N	375.559	4.566	0	1	GJAF	
CCN(CC)CCCNc1nc2ccc(Nc3ccccc3C(=O)O)cc2s1	58574820	VSMZNENESAOYEA-UHFFFAOYSA-N	398.532	4.882	0	1	GJAF	
COC1CCC(c2ccc([C@@H]3COC(=O)N3c3ccc4[nH]cnc4c3)cc2)CC1	116196095	VPEVIWZMPRBZME-NZBFNNPHSA-N	391.471	4.933	0	1	GJAF	
CCOc1cccc(F)c1[C@@H]1C[C@H](C)C(=O)N1Cc1cnc2ccccc2c1	166887630	VPRUQLQARPYIHN-YWZLYKJASA-N	378.447	4.882	0	1	GJAF	
Cc1cc2c(NC(=O)N[C@@H]3CC[C@@H](c4nc(C)cs4)C3)c(F)ccc2cn1	169704986	KJNMEDAWCQXQQL-UKRRQHHQSA-N	384.480	4.905	0	1	GJAF	
CCCCCNC(=O)NCCCC/C=C\CCCCC[C@H]1SC(=O)NC1=O	203757448	IYOZWKXDNYELCB-XQDHMALISA-N	397.585	4.504	0	1	GJAF	
Ic1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1	586889389	NAOOPZLFBKSGTB-KDOFPFPSSA-N	386.236	4.539	0	1	GJAF	
Cc1c(-c2nc3c(F)c(F)c(Br)cc3[nH]2)oc2c1[C@@H](O)CCC2	586905725	ZYMJZPJTRRKCCV-VIFPVBQESA-N	383.192	4.542	0	1	GJAF	
CCc1ccc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1Br	586978015	WSQLYVHZMJWBOF-UHFFFAOYSA-N	385.240	4.880	0	1	GJAF	
C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3	587070682	TXTCOMFEUQNHDG-VIFPVBQESA-N	378.762	4.914	0	1	GJAF	
Cc1ccc(Cc2nc3c(C)c(Br)cnc3[nH]2)cc1C(F)(F)F	587094854	JVALZZJTWMIWFR-UHFFFAOYSA-N	384.199	4.947	0	1	GJAF	
Fc1ccc(Cc2nc3cccc4c3c(c2CCCC2OCCO2)CC4)cc1	587214427	ZWFOEWZZZAOBBX-UHFFFAOYSA-N	377.459	4.759	0	1	GJAF	
COc1ccccc1Nc1ccccc1-c1nc2cc(OC)c(OC)cc2[nH]1	587240027	FEDBPAUMPGQVPR-UHFFFAOYSA-N	375.428	4.999	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2([C@@H]1c1ccc(F)cc1)[C@H]1CCO[C@H]1C21CCCC1	587354801	BFGSSMAHTMFJMY-AYEZKCMBSA-N	394.442	4.608	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Cl)ccc1OCc1cccnc1)O2	587378026	LZBOIUBULVRMCR-NRFANRHFSA-N	394.858	4.911	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCCC(C)C)(CC(=O)OCC)CC2=O	587483546	RBOXQRXJVPETGO-QFIPXVFZSA-N	376.493	4.828	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cccc3ccc(C(C)=O)nc13)CC2=O	587493071	ZIBXNMWKGYDPKO-DEOSSOPVSA-N	389.451	4.976	0	1	GJAF	
N=c1[nH]c(Cl)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1-c1ccccc1	587497052	FCBKDCQKQDRHRD-GOSISDBHSA-N	393.874	4.524	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1(C)C	587511979	BEUBJZUPBNOOSC-HSZRJFAPSA-N	385.504	4.689	0	1	GJAF	
O=C(O)c1ccc([C@]2(c3ccncc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587516304	VPBLGVKEQVKYAY-VWLOTQADSA-N	399.446	4.568	0	1	GJAF	
COc1cc(OC)c2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cnc2c1	587524140	JHINQZKTSVKDPL-QFIPXVFZSA-N	389.451	4.837	0	1	GJAF	
Cc1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n(C)c2ccccc12	587579718	VVHWSOVIMRUGHS-RDPSFJRHSA-N	385.419	4.895	0	1	GJAF	
C[C@@]1(c2ccc3ncsc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587616395	CVYMUFFFWJSJSP-UGKGYDQZSA-N	389.432	4.879	0	1	GJAF	
CC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1	587652703	ZQWAIZXJQQEVSH-MJGOQNOKSA-N	380.875	4.791	0	1	GJAF	
COc1ccc(Cl)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587700641	ZPPBWMHLDZYVAU-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(F)c(F)c2F)N1	587720667	NTZUBZFJKFFPEJ-CQLKUDPESA-N	388.202	4.803	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ncc(Cl)cc2F)N1	587725202	CDMLZVKWKSGJBF-VPTHRUTESA-N	387.655	4.573	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)c2ccccc2F)N1	587728092	QZDRNUHEXJAZIC-JEOXALJRSA-N	394.259	4.750	0	1	GJAF	
CCC[C@H](C)CN1CCC2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587766799	HXWQLVAJTQGJKT-GJZGRUSLSA-N	397.376	4.850	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(Br)cn1	587860760	BMLIFPQNEDHPOA-UHFFFAOYSA-N	398.182	4.724	0	1	GJAF	
Cc1cccc(-c2nc(C)c(COc3ccc4c(c3)OC[C@H]4CC(=O)O)s2)c1	653721764	QCQMKGLCTFOVKG-MRXNPFEDSA-N	395.480	4.957	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCCOC	4214621	RFWRPJMJELWTMU-MOPGFXCFSA-N	398.906	4.646	0	1	GJAF	
CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(/C=C/c2ccccc2)c1	28361547	HWBIRXAROAGGGQ-CCEZHUSRSA-N	386.495	4.713	0	1	GJAF	
Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC[C@@H]2CCCCN2)n1	28528702	DKOQLRVNWZHTGN-KRWDZBQOSA-N	384.911	4.720	0	1	GJAF	
COc1cc(Sc2c[nH]c3ccc(Br)cc23)cc(O)c1OC	45289671	JCSZCZYKNIBBLV-UHFFFAOYSA-N	380.263	4.804	0	1	GJAF	
CONc1ncnc2c1n(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c[n+]2C	59717296	JGMFGRUNGXDULW-NWLVNBMCSA-N	384.548	4.648	0	1	GJAF	
CS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)[nH]c2-c2ccccc2)cc1	103172017	YNOHGDVJTWYICE-UHFFFAOYSA-N	392.455	4.953	0	1	GJAF	
O=C1c2cccnc2N(c2ccccc2)CN1c1nc2ccc(F)cc2s1	103237505	HLTQQRMZJNNNHV-UHFFFAOYSA-N	376.416	4.586	0	1	GJAF	
CC(C)(COc1ccc(-c2ccc(-c3ncc(CC4CC4)[nH]3)cn2)cc1)C(=O)O	218543610	IJAFASIFTMUOCD-UHFFFAOYSA-N	391.471	4.581	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cc(C)c(Br)cc2[nH]1	586916852	PAPDZVBPHYXBMK-VBKZILBWSA-N	399.288	4.850	0	1	GJAF	
CCN(CC)S(=O)(=O)c1cccc(-c2nc3cccc(C(C)(C)C)c3[nH]2)c1	586931136	WPOGCPQVTGAEOR-UHFFFAOYSA-N	385.533	4.558	0	1	GJAF	
Cc1cc(F)c2[nH]c(CCC[S@@](=O)c3ccc(Br)cc3)nc2c1	586957828	CCEBNGGVHWHRPY-HSZRJFAPSA-N	395.297	4.513	0	1	GJAF	
COc1ccc(OC)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1O	586992599	QFONAMDCAQMELI-UHFFFAOYSA-N	399.402	4.542	0	1	GJAF	
Clc1cnc2[nH]c(CCNc3ccc(Br)cc3)nc2c1Cl	586996054	QUEICVIECRYOTI-UHFFFAOYSA-N	386.080	4.682	0	1	GJAF	
Cc1onc(-c2nc3nccc(Cl)c3[nH]2)c1COc1ccccc1Cl	587063219	IQKMPFAGLALIIV-UHFFFAOYSA-N	375.215	4.807	0	1	GJAF	
C[C@H](c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)n1cc(Cl)cn1	587080071	QJRBJXXHMDUFQO-ZCFIWIBFSA-N	393.594	4.803	0	1	GJAF	
COc1cccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc12	587091445	LEJYMTDEEOJFEK-UHFFFAOYSA-N	391.271	4.593	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)C1=C(CC4)NC(=O)[C@H](C)C1)-c1ccccc1C2=O	587098513	YOYXXCZEZMPDMT-CYBMUJFWSA-N	380.447	4.568	0	1	GJAF	
CC(C)(C)c1ccc2nc(-c3cc(I)ccc3F)[nH]c2n1	587181968	AEUBTJPJKGCPBU-UHFFFAOYSA-N	395.219	4.666	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@@]2(CCc3nc4cccc5c4c(c3C2)CC5)C1	587211571	GWHXJXYZPJPTOM-DEOSSOPVSA-N	378.516	4.839	0	1	GJAF	
Brc1ccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2c1	587231920	IGJSYVRLMKWCME-UHFFFAOYSA-N	382.261	4.875	0	1	GJAF	
CCc1ccc2c(c1)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)c1ccccc1C2=O	587408207	OFFGVDBKJQFTQM-RUZDIDTESA-N	383.447	4.593	0	1	GJAF	
CCC[C@@]1(c2c(C)c3ccccc3n2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587432643	YBFRKNSZZAKBQT-HOYKHHGWSA-N	375.468	4.938	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2ncc(Cl)cc12	587552332	QGRADWXIPFRPQT-YLJYHZDGSA-N	392.798	4.625	0	1	GJAF	
CCOC(=O)c1c(C2CCN(C(=O)OC(C)(C)C)CC2)[nH]c2cc(F)ccc12	587636946	QLIPHYUHXLLAMH-UHFFFAOYSA-N	390.455	4.598	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)c2ccccc2F)N1	587728095	QZDRNUHEXJAZIC-NSPYISDASA-N	394.259	4.750	0	1	GJAF	
CC(=O)c1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587813860	FDKOMHVPEFYXSE-WYRIXSBYSA-N	376.269	4.589	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(C(C)(C)C)s2)N1	587853775	NVQCRKCFPYHFDM-BJOHPYRUSA-N	383.330	4.966	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3cnccc3s2)N1	587860085	ZTXIBRKPCJGBDX-HUTHGQBESA-N	377.282	4.822	0	1	GJAF	
COc1cc(OC)cc(C(C)(C)OC(=O)n2nc3cc2Oc2ccc(F)cc2-3)c1	587875585	RJOINZLHJGEEJZ-UHFFFAOYSA-N	398.390	4.732	0	1	GJAF	
O=C(N[C@@H](CO)Cc1ccccc1)c1coc(-c2ccc(-c3ccccc3)cc2)c1	621429893	FHMLGCQWNGJJLP-XMMPIXPASA-N	397.474	4.947	0	1	GJAF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@H]2c1cc2cc3c(cc2nc1Cl)OCO3	963096666	FYJICKDRVXPAIP-BTYIYWSLSA-N	396.849	4.866	0	1	GJAF	
COc1ccc2c(C(=O)CCN3CCC(Cc4ccc(F)cc4)CC3)c[nH]c2c1	1772570404	UANFVQYWBBIFPL-UHFFFAOYSA-N	394.490	4.843	0	1	GJAF	
COc1c(C=CC(C)(C)OC)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2	2356604895	JZRZUVUPQOWUMF-UHFFFAOYSA-N	384.428	4.610	0	1	GJAF	
Cc1cc(O)cc(Oc2cc(C)cc(OC(=O)c3c(C)cc(O)cc3O)c2)c1	2356800068	PQMGOWWUVVJNEF-UHFFFAOYSA-N	380.396	4.740	0	1	GJAF	
Cc1ccc(S(=O)(=O)Oc2cc(-c3ccccc3)nc3ccccc23)cc1	5884623	IOCCHCRWGYJWJX-UHFFFAOYSA-N	375.449	4.978	0	1	GJAF	
COc1c2c(cc(O)c1-c1c(C)cc3cccc(OC)c3c1O)C[C@H](C)N=C2C	13359356	RNIXEBRWBVAKGH-ZDUSSCGKSA-N	391.467	4.997	0	1	GJAF	biogenic,in-vitro
CO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)c2ccccc2)[C@@H]2CCc3cc(O)ccc3[C@@H]12	13651858	IGTPPLYCGOANFA-VVQSFYORSA-N	378.512	4.761	0	1	GJAF	
O=C(NC[C@H]1CCCO1)c1cc(-c2ccccc2)c(N2CCCCCC2)s1	15732236	BATBKLUIGLDQNT-GOSISDBHSA-N	384.545	4.704	0	1	GJAF	
O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1/C=C/CO	26718904	ASNIIFWROCXGTM-OWOJBTEDSA-N	395.764	4.578	0	1	GJAF	
O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(Nc2ccncn2)cc1	28952525	GWDFKZXUVWJTLU-UHFFFAOYSA-N	391.431	4.735	0	1	GJAF	
COC(=O)c1ccc(N2C(=O)c3ccccc3N[C@@H]2[C@H](C)c2ccccc2)cc1	40897753	XXBZVNPPIUPMNT-ZHRRBRCNSA-N	386.451	4.675	0	1	GJAF	
Cc1ccc2nc(-c3cc(Br)ccc3O)cc(N3CCOCC3)c2c1	40972939	FHIKXFZEXLYPTB-UHFFFAOYSA-N	399.288	4.515	0	1	GJAF	
Cc1c(C(=O)[C@H]2C[C@@H]2CN2CCC(N3CCCCC3)CC2)sc2ccccc12	45322928	IXTVEJMMLVYAHD-NQIIRXRSSA-N	396.600	4.979	0	1	GJAF	
COc1ccc(CCn2c3c(c4c(O)cccc42)C(=O)c2ccccc2-3)cc1OC	73310133	ZYFLRTZQQARDEX-UHFFFAOYSA-N	399.446	4.818	0	1	GJAF	
C[C@@H](Oc1ccccc1)c1cn(-c2ccc3oc(-c4cncs4)nc3c2)nn1	95602254	ZYJZCTJYNQBLIL-CYBMUJFWSA-N	389.440	4.672	0	1	GJAF	
O[C@H](CNCc1cc2ccccc2o1)COc1ccc2c(c1)[nH]c1ccccc12	96939716	IVXPYTXCJAQMSZ-QGZVFWFLSA-N	386.451	4.597	0	1	GJAF	
O=C(c1ccccc1)c1cc(C(=O)c2ccccc2)c(=O)[nH]c1-c1ccccc1	103277421	QGAILZIDFDOLKM-UHFFFAOYSA-N	379.415	4.504	0	1	GJAF	
COc1ccc(OC)c(CC(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)c1	169309148	NEMPCVBHYJQMCB-UHFFFAOYSA-N	396.390	4.514	0	1	GJAF	
COc1ccc(-c2cc([C@H](O)C[C@@H]3CCCCN3)c3cccc(C)c3n2)cc1	169333889	BLUZCVZELIAGDX-FDDCHVKYSA-N	376.500	4.784	0	1	GJAF	
O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2ccc(Cl)cc2Cl)cc1	299832050	KLVIZKGMBNFEFD-UHFFFAOYSA-O	382.270	4.822	0	1	GJAF	
C[C@H]1c2nc3ccc(O)c4c3c(c2C[C@H](C(=O)O)C1(C)C)-c1ccccc1C4=O	586989829	FQVCATIHBWCTIR-XHDPSFHLSA-N	387.435	4.538	0	1	GJAF	
Clc1cnc2[nH]c(-c3ccnc(Br)c3Cl)nc2c1Cl	587005565	KSQPWXHLARGOQQ-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
COC(=O)c1cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)ccc1O	587097599	MMQGDWWOBBKDOF-UHFFFAOYSA-N	395.414	4.914	0	1	GJAF	
COc1cc2nc([C@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2cc1Cl	587226788	SQQHQXVLHYDKRQ-MRXNPFEDSA-N	379.888	4.981	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@]1(CCC(=O)O)c1ccccc1)O2	587409869	XAJXMNUIVXFXTO-BJKOFHAPSA-N	393.483	4.658	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@]1(CCC(=O)O)c1ccccc1)O2	587409872	XAJXMNUIVXFXTO-ZEQRLZLVSA-N	393.483	4.658	0	1	GJAF	
CCC[C@@]1(c2ccc(Br)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587417425	KKNGSJDFCYYGEW-UZLBHIALSA-N	387.273	4.901	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccccc1OCc1ccc(F)cc1)[C@@H](C2)C3=O	587427991	KYFXRVGDKJGMNX-CYFREDJKSA-N	390.410	4.902	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C(=O)O)(c1ccc(C(C)(C)C)cc1)CC2=O	587488921	KZUSGJDEHBGLAH-HSZRJFAPSA-N	382.456	4.588	0	1	GJAF	
C[C@H](CC(=O)O)[C@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587505767	PYXUZRBWAKJLSH-FATZIPQQSA-N	382.431	4.676	0	1	GJAF	
Cn1nc(C(F)(F)F)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1Cl	587506294	JHDRQXQJXSTTPX-GOSISDBHSA-N	398.812	4.852	0	1	GJAF	
CCO[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C12CCCCC2	587599213	DFXGSAFJVYOPGO-YOSAUDMPSA-N	394.467	4.852	0	1	GJAF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(OC)cc3F)c(C(=O)C(=O)OC)c2c1	587642606	ONJOEJSEZGSFJM-LBPRGKRZSA-N	383.419	4.852	0	1	GJAF	
CCCN1C(=O)[C@](O)(c2c(C)[nH]c3ccc([C@H](C)CC)cc23)c2ccccc21	587643522	FZTBUHAETDXTPK-OYLFLEFRSA-N	376.500	4.982	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3c2ccc(F)c3F)N1	587737737	GYEWUVQMKNRWDD-LZVRBXCZSA-N	382.223	4.590	0	1	GJAF	
CO[C@H](C)c1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587796198	SKOHCNOVWCHTQZ-AVCJSFLBSA-N	378.285	4.919	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3cccc(O)c3o2)N1	587828934	PBNSEWAZNIYGEF-APBUJDDRSA-N	390.252	4.838	0	1	GJAF	
Cc1c(F)ccc2c1[C@](C)(c1ccc(OC(=O)c3ccccc3)cc1)NCC2	962147322	OTTNRQMQBNJHDP-DEOSSOPVSA-N	375.443	4.763	0	1	GJAF	
Cc1ccc(F)c(C(=O)Nc2ccc(-c3[nH]c4ccccc4c3C(N)=O)cc2)c1	1772585762	RVSYLSNVAKHTCF-UHFFFAOYSA-N	387.414	4.634	0	1	GJAF	
CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3ccccc3s2)cc1C	1857772316	ZROWVDLNONZCIP-ACCUITESSA-N	386.542	4.806	0	1	GJAF	
COc1ccc(-c2noc([C@H](C)NCc3cccc(Cl)c3)c2C(=O)O)cc1	2356302207	OOGIIAPQPDUUCX-LBPRGKRZSA-N	386.835	4.553	0	1	GJAF	
CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OCCC(C)C)cc12	608368	CAFOIGUDKPQBIO-ZERDBPEESA-N	382.548	4.814	0	1	GJAF	
CO[P@](C)(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1	1643390	ZYBIYCYBPVQLCJ-WINIVTDRSA-N	386.388	4.517	0	1	GJAF	
Cc1[nH]c2c(C(=O)NC[C@H]3Cc4cccc(-c5cccnc5)c4O3)cccc2c1C	12078369	OLBXELDBQSYDJC-LJQANCHMSA-N	397.478	4.580	0	1	GJAF	
Cc1cc(CC/C=C\COc2c(Cl)cc(C3=NCCO3)cc2Cl)on1	27524726	KDISWPKXBXYOPZ-RQOWECAXSA-N	381.259	4.634	0	1	GJAF	
Cc1ccc(-c2nn(CCO)c(=O)c(-c3ccccc3)c2-c2ccc(C)cc2)cc1	29205108	MKTGDZCSTYWIHY-UHFFFAOYSA-N	396.490	4.853	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(c1ccccc1)[C@@H]2c1ccccc1	40934425	TUCPACIKMKOCKO-HXUWFJFHSA-N	392.499	4.792	0	1	GJAF	
C[C@]1(CCc2ccccc2)NC(=N)NC(=N)[C@@H]1c1ccc(Cl)c(Cl)c1	45194989	ADXQHNLSBREFSE-QFBILLFUSA-N	375.303	4.573	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)no1	49033228	ROTBQIKMDLCWME-UHFFFAOYSA-N	378.432	4.868	0	1	GJAF	
COc1ccc(-c2cc(N[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)ncn2)c(OC)c1OC	82162189	AYVJFQLNHURABN-YALNPMBYSA-N	397.519	4.652	0	1	GJAF	
COc1ccc2[nH]cc(CN3[C@@H]4CC[C@@H]3CC(O)(c3ccc(Cl)cc3)C4)c2c1	101185194	HFZAKKDYDONOQJ-RTBURBONSA-N	396.918	4.845	0	1	GJAF	
O=C(O)c1cccc(Cc2c(-c3cccc(Cl)c3)nn3cc(Cl)ccc23)n1	205658667	JTPIARXBXRSKON-UHFFFAOYSA-N	398.249	4.992	0	1	GJAF	
O=C(O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H]2CC[C@H]1O2	253635024	RDLAXLDILGQZHL-UVXBDXRPSA-N	384.516	4.531	0	1	GJAF	
COc1cc(/C=C\c2nc3cncc(OC)c3[nH]2)cc(Cl)c1OCC(C)C	587046355	GRTNHHUSVJZCGG-WAYWQWQTSA-N	387.867	4.834	0	1	GJAF	
Oc1nc(-c2ccc(Cl)cc2)ccc1-c1nc2c(Cl)ncc(F)c2[nH]1	587077022	PLIAAUDAUXRMQJ-UHFFFAOYSA-N	375.190	4.838	0	1	GJAF	
O=C(c1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1c(Cl)ccc(F)c1Cl	587132593	DPJAOABEUPKERY-UHFFFAOYSA-N	381.087	4.796	0	1	GJAF	
CC(C)(C)OC(=O)NC1(c2nc3cccc(C(C)(C)C)c3[nH]2)CCC(=O)CC1	587234782	WDYGHJBRDLKKBL-UHFFFAOYSA-N	385.508	4.724	0	1	GJAF	
COC(=O)[C@@H]1CCc2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c2C1	587362620	KWSNAQROIZTZNV-OAHLLOKOSA-N	387.435	4.935	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(-c3cccc4ccccc34)nc1)O2	587392977	ACXNKQLVJYZCGS-QFIPXVFZSA-N	381.435	4.894	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)cc1Br)CC2=O	587456953	TUHQNDCWVKHGHU-GOSISDBHSA-N	391.261	4.822	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCC(=O)OCC)(c1cccs1)CC2=O	587493931	JILIFLQYDVROMX-OAQYLSRUSA-N	388.485	4.610	0	1	GJAF	
COC(=O)CCC[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587526373	STSWMUCVDITGBZ-XMMPIXPASA-N	378.468	4.769	0	1	GJAF	
CCCOc1ccc2c(c1)[C@]1(CCO2)CC(=O)c2ccc3c(c2O1)CCCC3	587535526	KJHMXDJGFQMWNP-DEOSSOPVSA-N	378.468	4.997	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ncc[nH]1)C1CCCCC1	587586532	COYAXZXYUIMZGF-CVDCTZTESA-N	390.439	4.553	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCc1c2[nH]c2ccccc12	587590204	RUIMVXTXMMQQQZ-YKSBVNFPSA-N	383.403	4.677	0	1	GJAF	
COc1cccc2c1CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602149	WVJDNMXGGGGEBG-ZJSXRUAMSA-N	388.419	4.594	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1-c1ncnc2sc(-c3ccccc3)cc12	587654300	RMOISBPZGNBKJL-UHFFFAOYSA-N	390.855	4.711	0	1	GJAF	
CCCOc1cccc(Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1	587778070	GQTBZVAUVPIAIU-UHFFFAOYSA-N	385.336	4.992	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](C)Oc2ccccc2O)N1	587790166	FVPOPBWMYBFODT-HNYWDRBLSA-N	394.284	4.511	0	1	GJAF	
CCc1ccc(OC)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587808191	PMYXRLWKXQNHMD-FKIZINRSSA-N	392.312	4.957	0	1	GJAF	
C[C@H](Oc1ccc(CC[C@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)cc1)C(=O)O	963108530	XTBVUTIYIACOHB-TVVUZDRGSA-N	397.490	4.546	0	1	GJAF	
CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)NC(=O)[C@H](C)N	1772588753	JFMNGPHJXVSSPJ-LXPAPQHWSA-N	382.589	4.639	0	1	GJAF	
COc1ccc(CN=c2c3c([nH]c4cc(Cl)ccc24)CCCC3)cc1OC	1772607412	JHMQETKRNMIKSU-UHFFFAOYSA-N	382.891	4.818	0	1	GJAF	
O=C(NCc1cccc(Cl)c1)[C@@H]1Cc2c(-c3ccc(Cl)cc3)ccnc2O1	61926954	ZQUWIICVZIBBJK-IBGZPJMESA-N	399.277	4.675	0	3	GJAF	
CC(=O)N[C@@H](c1cccc(F)c1)c1nc(-c2ccc(F)c(Cl)c2)cs1	205231635	OKYHVXICFROEJL-KRWDZBQOSA-N	378.831	4.967	0	3	GJAF	
CN(C(=O)/C=C/c1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1	602814	YARXSQHGGKDVBE-DOJOMBEPSA-N	381.347	4.872	0	1	GJAF	
O=C(NCCc1ccccc1F)c1c(-c2ccccc2F)noc1-c1ccoc1	775364	REJIROKYVWIZSA-UHFFFAOYSA-N	394.377	4.852	0	1	GJAF	
COC(=O)[C@]1(Cc2cccc(Cl)c2)CCCCCCN1C(=O)c1ccccc1	5853441	WWEXICISQQYNDF-HSZRJFAPSA-N	399.918	4.901	0	1	GJAF	
c1ccc2nc(COc3ccc(C[C@H]4CCC[C@H]4Cc4nnn[nH]4)cc3)ccc2c1	26723203	AQNPOVSLJSQEIU-UXHICEINSA-N	399.498	4.528	0	1	GJAF	
O=C(NC1CCCCC1)c1cn(Cc2ccccc2)c2cc(Cl)ccc2c1=O	28962223	SSSJHGBOPSIHQD-UHFFFAOYSA-N	394.902	4.766	0	1	GJAF	
CC[C@H]1C(=O)c2c(cc(OCC(=O)O)c(Cl)c2Cl)[C@@H]1c1ccccc1	39220339	SBZVAXXLDXXRFQ-IAQYHMDHSA-N	379.239	4.811	0	1	GJAF	
Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C	96271311	RTNOWHVTNCEMDM-GHTZIAJQSA-N	395.522	4.758	0	1	GJAF	
CCOP(=O)(OCC)[C@@H](C)OC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl	103202167	JZDAIGWBTHERIK-QWRGUYRKSA-N	399.207	4.916	0	1	GJAF	
O=C1C[C@@H](c2cccc(O)c2)Nc2c(Br)cc(Br)cc21	103211898	WRMPTDWRHGAEGU-ZDUSSCGKSA-N	397.066	4.657	0	1	GJAF	
COP(=O)(OC)[C@@H](OC(=O)COc1ccc(Cl)c(C)c1)c1ccccc1	103292603	SCZCGJGAADPOAL-GOSISDBHSA-N	398.779	4.755	0	1	GJAF	
NC1(c2ccc(-c3nc4ccc(C(=O)O)cn4c3-c3ccccc3)cc2)CCC1	113655387	KVAOMOBHQYDUCN-UHFFFAOYSA-N	383.451	4.704	0	1	GJAF	
COc1ccc2[nH]c([C@@H]3C(=O)Nc4ccc(OC(F)(F)F)cc43)c(N=O)c2c1	169723379	DBZWYRQEPHBYDA-CQSZACIVSA-N	391.305	4.557	0	1	GJAF	
N=c1[nH][nH]c2cccc(-c3cccc(NC(=O)Nc4ccc(F)c(F)c4)c3)c12	473147520	FQMXQPBFMGTLDQ-UHFFFAOYSA-N	379.370	4.565	0	1	GJAF	
Oc1cc(-c2ccc3c(c2)OCO3)cc(-c2nc3cc(F)c(F)c(F)c3[nH]2)c1	586916258	XHBDYCVFECDICH-UHFFFAOYSA-N	384.313	4.749	0	1	GJAF	
CN(C)Cc1csc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586993336	GAAQQRZUTBKPAN-UHFFFAOYSA-N	386.476	4.942	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3cnc(Cc4ccccc4)s3)nc2c1	587020860	BXYIMVPSECOTLO-UHFFFAOYSA-N	383.860	4.717	0	1	GJAF	
Oc1ncnc2[nH]c(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)nc12	587074151	UCALJZAISNFNQN-FOWTUZBSSA-N	376.847	4.885	0	1	GJAF	
Cc1c(F)ccc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c12	587112665	BJNSNYVINMPOIM-UHFFFAOYSA-N	397.397	4.901	0	1	GJAF	
O=C(O)c1cc(F)cc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c12	587149581	IEXBPBVCPFCKRN-IBGZPJMESA-N	398.340	4.847	0	1	GJAF	
Fc1cccc(Cn2nnc(-c3nc4cc(Cl)cc(Cl)c4[nH]3)c2Cl)c1	587163063	ZRJBDHBLTLKSIL-UHFFFAOYSA-N	396.640	4.969	0	1	GJAF	
Cc1cc(O)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356379	PDYIDXNHCFTBIG-JTHBVZDNSA-N	378.399	4.820	0	1	GJAF	
CC1(C)C[C@]2(C)O[C@@H]2[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587356972	LSJOFORHJSKRDQ-UZVYXBEXSA-N	382.431	4.607	0	1	GJAF	
COC(=O)c1ccc2[nH]cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2c1	587524879	MBFCFZOXWYFLLM-NRFANRHFSA-N	375.424	4.540	0	1	GJAF	
COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl	587543583	LBGUZUWMBGJONQ-WIYYLYMNSA-N	382.799	4.757	0	1	GJAF	
COc1cc(C)ccc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589782	AFYWFRLLLVFCPQ-REWPJTCUSA-N	376.408	4.586	0	1	GJAF	
COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F	587725100	NKDVHLQMUPXFGR-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cc[nH]c2)N1	587794898	WGCATOZRSJZEHU-XCLFUZPHSA-N	385.280	4.742	0	1	GJAF	
Cc1ccc2c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(O)[nH]c2c1	587803354	PNPSZSQZDOTXSF-YPMLDQLKSA-N	389.268	4.707	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1	587804135	BAXPCPOTWKFYFE-WYRIXSBYSA-N	394.284	4.537	0	1	GJAF	
CCC[C@@]1(c2ccc(O)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587831551	IASOEXGYGLSSEC-BLVKFPJESA-N	378.285	4.872	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc2c(c1)CCC2	587862683	VVRXLRNOARQAFG-UHFFFAOYSA-N	386.373	4.755	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(F)cc(F)c1	587864022	BEUUYSGXMQGEBE-UHFFFAOYSA-N	396.315	4.934	0	1	GJAF	
COc1cc(C)c(O)n1-c1ccc(Br)cc1OCc1ccccc1	587941014	OXQCSUCBJVROHT-UHFFFAOYSA-N	388.261	4.841	0	1	GJAF	
COc1ccc2c(c1OC)[C@](CC(=O)C(C)(C)C)(CC(C)C)N(C)[C@@H](C)C2	962570173	NNDYSGIARZNEFZ-QMHKHESXSA-N	375.553	4.827	0	1	GJAF	
COc1ccc(C(C)C)cc1[C@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962728712	FRCJDHAGDASKPJ-HKUYNNGSSA-N	377.406	4.554	0	1	GJAF	
Cc1ccc(C(=O)[C@H](C)Oc2ccc([C@@H]3NCCc4ccc(O)cc43)cc2)cc1	963341089	JXCPGVDQHQVALH-XDHUDOTRSA-N	387.479	4.586	0	1	GJAF	
CCN(CC)CCCN=c1[nH]c(/C=C/c2cccc(F)c2)nc2ccccc12	1857558919	FNCWTTGOPYMRSP-BUHFOSPRSA-N	378.495	4.505	0	1	GJAF	
COc1ccc2c(c1)c(CCNCCCc1cccc(C(F)(F)F)c1)cn2C	1857640343	LHSIWTJBWFNAPJ-UHFFFAOYSA-N	390.449	4.971	0	1	GJAF	
COC(=O)C[C@]1(C)CC[C@]2(O1)C(COC(C)=O)=CC[C@@H]1C(C)(C)CCC[C@]12C	2356649712	WQJABVVGZPWTBS-MSYGRNIXSA-N	392.536	4.583	0	1	GJAF	
C(=C/c1cc(CCCCN2CCN(c3ccccc3)CC2)on1)\c1ccccc1	13441289	DAPKZSBUPLWYBG-CCEZHUSRSA-N	387.527	4.990	0	1	GJAF	
Cc1cc2c(cc1C(=O)c1cc(C(=O)O)cc(C(=O)O)c1)C(C)(C)CCC2(C)C	45253830	NRFIEYWWBGNADS-UHFFFAOYSA-N	394.467	4.971	0	1	GJAF	
O=C(NCCNc1ccnc2cc(Cl)ccc12)Nc1ccc(Cl)cc1	58592213	YMTSUBOLJPYZKU-UHFFFAOYSA-N	375.259	4.775	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)NCC2CCCCC2)c(-c2ccccc2F)n1	82151307	XFQSREYVNLDRNB-OAHLLOKOSA-N	384.499	4.803	0	1	GJAF	
CN1CCN([C@H]2c3ccccc3C[C@@H]2Cc2ccc(Cl)cc2Cl)CC1	82151857	PXCTTXCLRZRPBU-DYESRHJHSA-N	375.343	4.697	0	1	GJAF	
CCCCCn1cc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)cc1C	95556662	BTWDWNAWMKULEG-OQOKOFKUSA-N	384.564	4.682	0	1	GJAF	
COc1cccc(CN2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3ccc(C)cc3)cc2)c1	100107255	IDIKDVLYXWWBGB-GPOLMCQNSA-N	384.523	4.610	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1cccc(O)c1	100703902	ZSSFWNQDXZCHTG-OAHLLOKOSA-N	397.500	4.850	0	1	GJAF	
CC(=O)[C@H](C)N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1	103303272	LRPTWDVRWNQMPG-HNNXBMFYSA-N	391.437	4.680	0	1	GJAF	
Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CCCCC2)cn1	143131320	GZJLRCHZMNNGMN-UHFFFAOYSA-N	391.471	4.687	0	1	GJAF	
Oc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1cc2ccccc2nc1C3	169350119	PXIODNLTTYWACV-KAYWLYCHSA-N	396.534	4.635	0	1	GJAF	
CC(C)(C)NC(=O)C1=CC[C@@H]2[C@@H]3CCc4cc(C(=O)O)ccc4[C@H]3CC[C@]12C	253819933	ZDRGLSBALZDWBH-PLOUGOBLSA-N	381.516	4.692	0	1	GJAF	
O=C(O)Cc1c(-c2cccs2)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586993087	DUCWUEJAIQLFQT-UHFFFAOYSA-N	387.416	4.507	0	1	GJAF	
Cc1ccc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1C	587001941	BOLCQSXTHUBOFQ-LBPRGKRZSA-N	385.261	4.578	0	1	GJAF	
Cc1c(-c2nc3ccnc(Br)c3[nH]2)cnn1-c1ccc(Cl)cc1	587075799	MOQDKXGHWRXSKU-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
Oc1nc2cc3nc(-c4sc(-c5ccccc5)nc4C(F)F)[nH]c3cc2[nH]1	587128539	OQEGXEZSUWCLIG-UHFFFAOYSA-N	383.383	4.873	0	1	GJAF	
O=C(O)c1ccc(-c2cc(-c3nc4cccc(C(=O)O)c4[nH]3)ccc2F)cc1F	587138445	JBCHDYKHPSQCQD-UHFFFAOYSA-N	394.333	4.572	0	1	GJAF	
Fc1ccc(O[C@@H](c2ccccc2)c2nc3nc(Cl)c[nH]c-3n2)c(Cl)c1	587157653	AZHQCNDYKQKZCU-HNNXBMFYSA-N	389.217	4.919	0	1	GJAF	
O=C(c1ccc(I)cc1)c1coc2ccc(Cl)cc12	587278757	KPIIJSGUXWGQCG-UHFFFAOYSA-N	382.584	4.922	0	1	GJAF	
C[C@@]1(c2nc3ccccc3[nH]2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348766	SGLVKLZWIBDBCA-NZQKXSOJSA-N	388.398	4.682	0	1	GJAF	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587349464	FWNNCGHLQWWYSU-WJHCDBIXSA-N	394.442	4.654	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(C)nc(-c3ccccc3)nc1S)O2	587408364	BCLMEQWMOANYGV-JOCHJYFZSA-N	391.496	4.512	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CCC[C@@H]1c1ccc(OC(C)C)cc1)[C@@H](C2)C3=O	587439147	JSPNWOIZYLVWQN-JXALWOEJSA-N	378.468	4.936	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1sc(Cc4ccccc4)nc1C)[C@@H](C2)C3=O	587453783	YZHCKMYQDYMFDL-GAJHUEQPSA-N	391.492	4.714	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@H]([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C1	587517277	KIJAKGCHPKZLTC-MWTRTKDXSA-N	385.504	4.546	0	1	GJAF	
Cc1cc(Cl)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O	587550801	YSMFYUUADRVZRE-DYESRHJHSA-N	382.799	4.763	0	1	GJAF	
COc1ccc2oc([C@]3(c4ccccc4)NCCc4c(C)ccnc43)c(C)c2c1	963067237	IPQTVGRGFRDDRY-RUZDIDTESA-N	384.479	4.891	0	1	GJAF	
O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2cccc(-c3ccc(F)cc3)c2)N1	963226590	FEYRZDAOIIDUPH-DNQXCXABSA-N	398.437	4.729	0	1	GJAF	
Cc1cc(-c2nc(-c3ccc(F)c(Cl)c3)n3c2CCO[C@H](CF)C3)ccn1	1772603997	UZYQEUGKDRXLSA-OAHLLOKOSA-N	389.833	4.624	0	1	GJAF	
COc1ccc(CCC(=O)Nc2cc(/C=C/C(=O)O)ccc2CC=C(C)C)cc1	1857533864	QZCNIPPNUYMMDD-OQLLNIDSSA-N	393.483	4.873	0	1	GJAF	
CN(Cc1ccc2c(c1)OCO2)C[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1F	1857537761	XQVPMIAQQJDWOA-XJKSGUPXSA-N	381.369	4.809	0	1	GJAF	
CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccccc4C)cccn23)cc1	1857538529	ODBHQHONYHBNMU-UHFFFAOYSA-N	399.494	4.947	0	1	GJAF	
CC(C)(O)C=C[C@H]1[C@H]2c3c4cc5oc(=O)ccc5c3O[C@@]1(C)CC[C@@H]2C(C)(C)O4	2356380994	XJVLUNWXBDSSSA-GKEROPHJSA-N	396.483	4.552	0	1	GJAF	
C=CC(=C)c1cc(-c2coc3c(C(=C)C=C)c(O)cc(O)c3c2=O)c(O)cc1O	2356726092	WUADCIKXJQDZFS-UHFFFAOYSA-N	390.391	4.681	0	1	GJAF	
CC(C)CN1CC2=C(C1=O)[C@]1(C)CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]1CC2	2356792703	KBSPPVAFTKEBPX-SFIYLJHVSA-N	387.564	4.889	0	1	GJAF	
CCCCNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1cccc(OCC)c1	2480493	AYOOXNKMQHZYQK-UHFFFAOYSA-N	394.471	4.946	0	1	GJAF	
Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccc(C)cc2Cl)c1	5360009	PRWSZVREMKYXBN-UHFFFAOYSA-N	386.908	4.577	0	1	GJAF	
COc1cc(-c2cn3ccc(C)cc3n2)ccc1OCCCN1CCCCC1	13819586	REWDBVXCRPYGDE-UHFFFAOYSA-N	379.504	4.573	0	1	GJAF	
Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(Cc2ccsc2)C1	20560922	HAOJIJUVTGVMLH-GOSISDBHSA-N	396.585	4.913	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	36153123	WUGFIKOTIPKZNA-AZFGNMETSA-N	389.580	4.967	0	1	GJAF	
COc1cccc(C[C@H](c2ccccc2)N2CCN(C3CCCCC3)CC2)c1	39233833	NEKRQABKSLJMRQ-RUZDIDTESA-N	378.560	4.929	0	1	GJAF	
CCOC(=O)c1c(N)oc2c1c(Sc1cccc(C)c1)c(O)c1ncccc12	66080369	OLCXFJQGLXTEMQ-UHFFFAOYSA-N	394.452	4.905	0	1	GJAF	
O=C(c1cnc(NCC2CCCCC2)nc1-c1ccccc1F)N1CCCC1	82151342	RLYWUKBZXKMMRS-UHFFFAOYSA-N	382.483	4.511	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)[C@H]1C(=O)N2c3ccccc3CCc3cccc1c32	84402683	SBKJAILDPYLYML-FQEVSTJZSA-N	388.854	4.839	0	1	GJAF	
N[C@H]1CCC[C@@H](N(C(=O)c2ccccc2OCc2ccccc2)C2CCC2)C1	96286348	JTCQVKZVLAAVDY-PZJWPPBQSA-N	378.516	4.530	0	1	GJAF	
CC(C)(O)C1CCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)CC1	205475261	UXWVDUITGLUJSF-OCUDDIJMSA-N	383.576	4.705	0	1	GJAF	
COc1ccc([C@H]2OC(c3sc4ccccc4c3Cl)=NN2C(C)=O)cc1	222263012	NUUSFICWHIVAQS-LJQANCHMSA-N	386.860	4.802	0	1	GJAF	
CC(=O)N[C@H](CSCc1ccccc1)c1nc2cc(Cl)cc(Cl)c2[nH]1	586972282	GLTVAQJYHQEPJN-MRXNPFEDSA-N	394.327	4.980	0	1	GJAF	
Cc1cc(Br)ccc1OCc1nc2c(F)c(F)c(F)c(F)c2[nH]1	586981702	TVULMTJQYBIRKK-UHFFFAOYSA-N	389.146	4.769	0	1	GJAF	
CC(C)(C)OC(=O)Nc1nc(Cc2nc3ccc4c(c3[nH]2)CCCC4)cs1	587020204	HHZLMBAZEDSYOT-UHFFFAOYSA-N	384.505	4.836	0	1	GJAF	
FC(F)(F)c1nc(Cl)[nH]c2nc(-c3cnc(Cc4ccccc4)s3)nc1-2	587021953	RLGYEEBGYXOFAZ-UHFFFAOYSA-N	395.797	4.691	0	1	GJAF	
CC(C)Oc1ccc2nc([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2c1	587167050	GETQDZAIRJTWSF-IBGZPJMESA-N	382.439	4.858	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H]1Cc1ccc([C@@H](C)C(=O)O)cc1)O2	587408230	OHGFEFRZZYPLGU-SKDDIYDISA-N	393.483	4.512	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4cccc5cccnc45)o1)[C@@H](C2)C3=O	587437097	WVMNVEAQFJYCRM-BXKMTCNYSA-N	383.403	4.992	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccccc1-c1ccccc1C(=O)O)[C@@H](C2)C3=O	587452339	SNJNUVMVTPRVFG-WMZHIEFXSA-N	386.403	4.549	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnn(-c3cccc(Cl)c3)c1)CC2=O	587458674	BKMURZJFBLIVIT-HXUWFJFHSA-N	382.847	4.890	0	1	GJAF	
COc1cc2c(cc1[C@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)CCC2	587602141	WRALKTYMCDRGDN-ZJSXRUAMSA-N	388.419	4.592	0	1	GJAF	
COc1cccc(Cl)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587692093	JOPWGUGLOUJVMA-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(O)c3ccoc3c2)N1	587828588	OLARRCCPAPXEKY-NIVTXAMTSA-N	376.225	4.664	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1c(O)c(C(=O)O)cc2ccccc12	587872545	ZZSRITIYTAYWTH-UHFFFAOYSA-N	392.386	4.634	0	1	GJAF	
COc1ccc2c(c1)C[C@H](c1nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]1)CC2	587937090	HSQWIZGSGZTBPN-LLVKDONJSA-N	397.347	4.893	0	1	GJAF	
Cc1nc(Cl)ccc1[C@@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1	962697046	HNFMQDSMGNAXQC-XOBRGWDASA-N	376.928	4.810	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@H]3c1cccc(OC(F)(F)F)c1F	963043949	AVUHWYSBXKGPGS-IBGZPJMESA-N	392.352	4.516	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@@H]3c1ccc(-c2ccc(O)cc2)s1	963060837	XLMZZPNJYDFUQN-HSZRJFAPSA-N	388.492	4.913	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@H]3c1ncc(-c2ccc(C)c(C)c2)o1	963061367	BNGLKMLBRLRLPM-HSZRJFAPSA-N	385.467	4.750	0	1	GJAF	
Cc1cccc([C@@H](C)N=c2[nH]c(C)nc3ccc([C@H]4CC[C@H](O)CC4)cc23)c1	1857547393	HRDUTIYDCFBYSY-HGHGUNKESA-N	375.516	4.860	0	1	GJAF	
CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2cccc(C(F)F)n2)ccn1	1857655089	VWSFKHLXKXHRDY-UHFFFAOYSA-N	379.370	4.583	0	1	GJAF	
CC(C)(C)c1ccc(-c2nc3c(N4CCN(CCF)CC4)cccc3[nH]2)cc1	1857764908	KAWULIAMMOOOQW-UHFFFAOYSA-N	380.511	4.619	0	1	GJAF	
C[C@@H]1CCc2sc(NC(=O)c3ccc(-c4ccccc4)cc3)c(C(N)=O)c2C1	4071904	ROCURCZDYQKMBB-CQSZACIVSA-N	390.508	4.891	0	1	GJAF	
O=C(Nc1ccc(F)cc1)n1oc(=O)c(-c2ccc(F)cc2)c1-c1ccncc1	29054753	CKFMCYOQTPXIQX-UHFFFAOYSA-N	393.349	4.529	0	1	GJAF	
Cc1csc(-c2cc(-c3ccccc3)c3n(c2=O)CCCc2ccncc2-3)n1	29404308	NTQIDFIQUNKLIH-UHFFFAOYSA-N	385.492	4.955	0	1	GJAF	
COc1ccc(C(=N)NC(C)C)cc1-c1cc2cc(C(=N)NC(C)C)ccc2o1	40410735	ZOXTWHJHRORRGV-UHFFFAOYSA-N	392.503	4.755	0	1	GJAF	
COc1cc2nc(N3CCCCC3)nc(NC3CCCCCC3)c2cc1OC	40421785	LHXMQDJGUMBZOC-UHFFFAOYSA-N	384.524	4.772	0	1	GJAF	
CCc1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)o1	44571652	VRJREUCZKVNRFD-UHFFFAOYSA-N	394.814	4.548	0	1	GJAF	
O=C(O)Cc1sc([C@@H]2COc3ccccc3O2)nc1-c1ccc(Cl)cc1	45337576	IOKCJOKRZSAZTN-HNNXBMFYSA-N	387.844	4.603	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3cc(OC)c4c(c3O2)C=CC(C)(C)O4)cc1OC	59060275	GEIXOHJDUNAJMC-SFHVURJKSA-N	396.439	4.603	0	1	GJAF	biogenic
CN(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF	71318819	ITTKSQDJXLDVIA-DKZVUGQWSA-N	387.568	4.780	0	1	GJAF	
CCCCCN1CCc2cc(OC)c(OC)c3c2[C@H]1Cc1cc2c(cc1-3)OCO2	72118645	QOTGAHJALZMGCE-GOSISDBHSA-N	395.499	4.745	0	1	GJAF	
COc1cc(C(=O)c2c[nH]c(-c3ccc(C(C)(C)C)cc3)n2)cc(OC)c1OC	95583705	NAPSXBJQZSKFEM-UHFFFAOYSA-N	394.471	4.631	0	1	GJAF	
c1ccc2c(c1)Nc1ncccc1-n1c(-c3ccc(CNCC4CC4)cc3)nnc1-2	96174026	YNPMSPIVPFISFH-UHFFFAOYSA-N	394.482	4.553	0	1	GJAF	
Nc1c2c(nc3c1[C@@H](c1ccccc1)c1c(c4ccccc4oc1=O)O3)CCCC2	96284178	GMUOLTAXOQFSCB-LJQANCHMSA-N	396.446	4.935	0	1	GJAF	
CCN(CC)C(=O)c1ccc(C(=C2C[C@@H]3CC[C@@H](C2)N3)c2ccc(O)cc2)cc1	100999278	YFVXEAIWMFQVBV-VXKWHMMOSA-N	390.527	4.591	0	1	GJAF	
COC(=O)[C@H]1C[C@@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@@H]2N(C)C1	169357774	XZGFPVWYZKSGAV-WEYGHZABSA-N	380.532	4.670	0	1	GJAF	
O[C@H](CN1[C@H]2CC[C@H]1CC(c1ccccc1)C2)c1ccccc1Br	253793101	VNTZPQSLIJCQKU-BBTUJRGHSA-N	386.333	4.893	0	1	GJAF	
Fc1cc2[nH]c(-c3cnn4cccc(Br)c34)nc2cc1C(F)(F)F	587006792	PDZLZUUJFSKKQP-UHFFFAOYSA-N	399.145	4.798	0	1	GJAF	
Fc1cc2[nH]c(-c3cc4ccc(Br)cn4c3)nc2cc1-n1cccn1	587006821	SZTKADZFHBYHDD-UHFFFAOYSA-N	396.223	4.570	0	1	GJAF	
Brc1n[nH]c2ccc(-c3nc4cccc(Br)c4[nH]3)cc12	587008479	WSNDRJWDTWQQIP-UHFFFAOYSA-N	392.054	4.631	0	1	GJAF	
O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2c(Cl)cnc(Cl)c2[nH]1	587108729	QKEGPMQCFMYVGV-UHFFFAOYSA-N	376.121	4.649	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H](c3ccccc3O)Oc3ccccc31)O2	587407763	FAOMASBWDYDJLY-ISKFKSNPSA-N	387.435	4.667	0	1	GJAF	
CCOc1cc2c(c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c1)O[C@@H](C)C2	587530435	BVSIZKWUSKMKEF-RCDICMHDSA-N	378.468	4.994	0	1	GJAF	
O=C([C@@H]1C[C@@H]1c1ccccc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587659937	LEGRPTJYINECRL-NHCUHLMSSA-N	384.410	4.647	0	1	GJAF	
CCCCCCN1CCC2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587772333	ZXWVZBRZBBBVIR-HNNXBMFYSA-N	397.376	4.994	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(/C=C/c2ccc(C=O)cc2)N1	587815362	LVXZLQCZUPATAO-RTJDVGLLSA-N	388.280	4.864	0	1	GJAF	
Cc1nc2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc2cc1Br	587949960	GKDJBNWHVYZOHQ-UHFFFAOYSA-N	376.298	4.514	0	1	GJAF	
Cc1ccc(C(=O)c2cc([C@H]3c4c(F)cccc4C[C@@H]4CCCN43)n(C)c2)cc1	963100680	IUIXEODYQYGWGP-RDPSFJRHSA-N	388.486	4.814	0	1	GJAF	
CCN(CC)C(=O)c1cccc(-c2csc([C@@](C)(O)c3ccccc3)n2)c1	61905671	OSTIMUBFFDLWHJ-QFIPXVFZSA-N	380.513	4.548	0	3	GJAF	
CCOC(=O)c1nc2ccccc2nc1NCc1ccc(Cl)cc1Cl	1648932	KPLYNFPYYAGQAL-UHFFFAOYSA-N	376.243	4.725	0	1	GJAF	
COc1cc(OC)cc(C(=O)Nc2nnc(-c3c(C)c(C)cc(C)c3C)s2)c1	4070418	LALWCBRIDISKCW-UHFFFAOYSA-N	397.500	4.708	0	1	GJAF	
COc1ccc2c(c1)OC[C@H]1c3cc(OC)c(OCc4ccccc4)cc3O[C@@H]21	6484846	OYZJMWNTTGTNBX-CYFREDJKSA-N	390.435	4.893	0	1	GJAF	
O=C(N/C(=C/c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	6495777	JIGCAAHCTJBDFV-HKWRFOASSA-N	397.883	4.542	0	1	GJAF	
O=C(O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(Cl)cc1	13589563	USYDPWDCQLRHIY-UHFFFAOYSA-N	393.873	4.568	0	1	GJAF	
O[C@@H](CN1[C@H]2CC[C@@H]1CC(c1ccccc1)C2)c1ccc(Br)cc1	13766711	MFENLEFQLPLCJU-KRIYCRJKSA-N	386.333	4.893	0	1	GJAF	
COc1cc(CCCCCc2ccccc2)c2c(=O)c(OC)c(C)[nH]c2c1OC	14588288	SGRGGZWBZAQRQD-UHFFFAOYSA-N	395.499	4.818	0	1	GJAF	biogenic
N[C@H](COc1cnc2ccc(-c3ccncc3)cc2c1)Cc1c[nH]c2ccccc12	14957553	JQSKWGALHLCBQA-NRFANRHFSA-N	394.478	4.727	0	1	GJAF	
CCO/C(O)=C1/C(C)=NC(C)=C(C(=O)OCCSc2ccccc2)[C@H]1C	26816150	CUHAMGYOMBKPLA-BQOWYSNXSA-N	375.490	4.513	0	1	GJAF	
CCc1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2nccnc12	28822246	ATXRZVQEHKHQAK-UHFFFAOYSA-N	380.814	4.580	0	1	GJAF	
CS(=O)(=O)Nc1ccc(-c2cc(C(F)F)nn2-c2ccccc2Cl)cc1	29410212	SMQZLGLKIVNEDK-UHFFFAOYSA-N	397.834	4.502	0	1	GJAF	
C[C@](O)(COC(=O)c1ccccc1)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1	34801509	KZMYBGZNCDFJBP-SFHVURJKSA-N	397.780	4.905	0	1	GJAF	
Cc1cccc(-c2nc(NC3CCCC3)ncc2C(=O)N2C[C@@H](C)C[C@H](C)C2)c1	82146110	FKDRISPOBLPOCD-ROUUACIJSA-N	392.547	4.925	0	1	GJAF	
O=C(Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc12)c1ccccc1	95581028	HEESOUVUMWQTLP-UHFFFAOYSA-N	391.434	4.735	0	1	GJAF	
CCOC(=O)c1[nH]cc2nc3ccc(OCc4ccccc4)cc3c-2c1COC	100648849	VCPRTCGXKBSFJJ-UHFFFAOYSA-N	390.439	4.570	0	1	GJAF	
CC1(C)Oc2cc(C34C[C@H]5CC(C[C@@H](C5)C3)O4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21	101358228	XCXAXZOQRSPIMU-KBFCETMCSA-N	384.516	4.612	0	1	GJAF	
OCCNc1nc(-c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2n1	115760125	IQXMRCUKMWKUSH-UHFFFAOYSA-N	375.403	4.632	0	1	GJAF	
COc1cc(-c2nc(-c3cccc4ccccc34)cnc2O)cc(OC)c1OC	299830294	IGHPALICTFKDJB-UHFFFAOYSA-N	388.423	4.695	0	1	GJAF	
CCCCNS(=O)(=O)c1ccc2nc(-c3c(C)ccc4ccccc34)[nH]c2c1	586883200	INMRUQPXCGPTRG-UHFFFAOYSA-N	393.512	4.770	0	1	GJAF	
Cc1cc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2cc1F	586985587	PJKMUFVEHCBOEK-SFHVURJKSA-N	388.284	4.958	0	1	GJAF	
Cc1nc(-c2c[nH]cc2-c2nc3ccc(F)c(Br)c3[nH]2)cs1	587020422	APHBMHYBKQXPAB-UHFFFAOYSA-N	377.242	4.892	0	1	GJAF	
Cc1oc(-c2ccsc2)nc1Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1	587027570	VVHFLQXOWZRUQI-UHFFFAOYSA-N	379.420	4.503	0	1	GJAF	
COc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c(N)c1OC	587103073	DISKMOTXZCHIEO-UHFFFAOYSA-N	382.419	4.713	0	1	GJAF	
CS(=O)(=O)c1ccc2nc(/C(=C/c3ccc(F)cc3)c3cccs3)[nH]c2c1	587162947	DEDXINAYYYTSQF-LFIBNONCSA-N	398.484	4.756	0	1	GJAF	
CC(C)Oc1ccc2nc(-c3nnn(-c4ccc(F)cc4)c3C3CC3)[nH]c2c1	587167787	DTDSDVFZHQYCJL-UHFFFAOYSA-N	377.423	4.614	0	1	GJAF	
C[C@@]1(c2ccc(F)c(N)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328707	BYMMGLHMIQGAOG-UNMCSNQZSA-N	381.378	4.527	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@](c2cncc(F)c2)(C2CC2)[C@H]1c1ccc(F)cc1	587332110	IYCLLQNTKFBLBT-GMAHTHKFSA-N	393.389	4.730	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccnc3cc(Br)ccc13)O2	587370067	BEIKCTBWSRLRFK-SFHVURJKSA-N	383.245	4.594	0	1	GJAF	
COc1cccc(COc2cccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)c1	587399329	JCFFVJTYSXFOSP-HSZRJFAPSA-N	389.451	4.871	0	1	GJAF	
COC(=O)c1ccccc1-c1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587400628	RRFSQJZQIGUYEW-QFIPXVFZSA-N	387.435	4.737	0	1	GJAF	
Cn1cc(C(=O)c2ccccc2)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587511085	DASKFQXICSTLON-QHCPKHFHSA-N	385.463	4.841	0	1	GJAF	
O=C1C[C@]2(CCCN(Cc3ccccc3)CC2)Oc2c1ccc1c2CCCC1	587512972	HAYWEUGTRUMSDR-RUZDIDTESA-N	375.512	4.956	0	1	GJAF	
CC[C@H](C)c1ccc2[nH]c(-c3cnn(C)c3C)c(C(=O)c3cnn(C)c3C)c2c1	587640933	CQVLKFCQFPMGAZ-ZDUSSCGKSA-N	389.503	4.663	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(/C=C/N2CCCCCC2)N1	587763874	AINGAKCRBVWASE-FEGKSQMMSA-N	381.333	4.727	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2coc(-c3ccccc3)n2)N1	587774961	ORKHNOGRBHVFQK-ADLMAVQZSA-N	387.252	4.867	0	1	GJAF	
Cc1ccc(-c2n[nH]cc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)o1	587797923	STSALEUNLCJUPE-LZVRBXCZSA-N	390.256	4.503	0	1	GJAF	
COc1ccc(-c2cc(O)n(-c3cc(Cl)cc(Br)c3)c2O)cc1	587940950	OJOPKCFORZPPJB-UHFFFAOYSA-N	394.652	4.980	0	1	GJAF	
O=C(c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1)N1CC[C@@H](F)C1	1772629390	ILSFMSYXOKNJSO-CQSZACIVSA-N	387.361	4.544	0	1	GJAF	
Cc1nc2ccc(C3=CCNCC3)cc2c(=N[C@H](C)c2cccc(Cl)c2)[nH]1	1857607436	OBAPTUSQZLPIHV-CQSZACIVSA-N	378.907	4.563	0	1	GJAF	
CC(C)c1ccc(Cn2ccc3c4c(N)nc(N(C)C5CC5)nc4ccc32)cc1	1490300	MNFAOEQXSOWASB-UHFFFAOYSA-N	385.515	4.937	0	1	GJAF	
Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(F)c2)c1	14945217	NYCPRYBQAIILPS-UHFFFAOYSA-N	375.403	4.689	0	1	GJAF	
c1ccc(N2C[C@@H](CNCCc3c[nH]c4ccccc34)Oc3ccccc32)cc1	28571221	ASYOGWMUPAUVGI-OAQYLSRUSA-N	383.495	4.899	0	1	GJAF	
O=C1C=C(c2ccc(Br)cc2)O/C1=N\C12CC3CC(CC(C3)C1)C2	33901966	DYNSKYLMYUWRBT-QOCHGBHMSA-N	386.289	4.757	0	1	GJAF	
CC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccccc2)[nH]1	40894473	KJMYNXCUPUOUFZ-KRWDZBQOSA-N	396.516	4.544	0	1	GJAF	
O=C(c1ccc(OCc2ccc(OCCN3CCCCC3)cc2)cc1)C1CC1	66258357	KYORSCLBEREJPK-UHFFFAOYSA-N	379.500	4.723	0	1	GJAF	
COc1cc(C(F)(F)F)cc2c1nc(C)c1c(C)nc(-c3ccncc3C)n12	73157971	RFLZKIMBCYCKIA-UHFFFAOYSA-N	386.377	4.897	0	1	GJAF	
CC(C)CNC(=O)[C@@H]1CCCN1c1nc(-c2cccc(C(F)(F)F)c2)cs1	82192378	YCUQFFHKARLPMF-INIZCTEOSA-N	397.466	4.570	0	1	GJAF	
CC(=O)C[C@H]1c2cc(Cl)ccc2N=C(n2ccnc2)N1c1ccc(F)cc1	103176616	UGDZBAPTZPIENE-IBGZPJMESA-N	382.826	4.752	0	1	GJAF	
CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@H]1c1ccc(OC)cc1	103210973	KBEGBFRVJDPUOD-IBGZPJMESA-N	380.469	4.555	0	1	GJAF	
O=C(Nc1nnc(Sc2ccc(C(F)(F)F)cc2)s1)c1ccccc1	103272505	OJVFLGZUJPYQRT-UHFFFAOYSA-N	381.404	4.960	0	1	GJAF	
CCc1nn(C)c(C(=O)NCc2ccccc2Oc2cccc(C)c2)c1Cl	103275621	YLCUPUQYCQJPBB-UHFFFAOYSA-N	383.879	4.667	0	1	GJAF	
CC(C)c1cc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)ncn1	212154161	QQGBCSZXOIHTQJ-UHFFFAOYSA-N	379.439	4.838	0	1	GJAF	
CC(C)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@@H]1OC(=O)/C=C\c1ccc(O)cc1	238750389	CNRYFYMUJFKVPA-SVYNNWSDSA-N	386.532	4.941	0	1	GJAF	
C[C@H](O)c1c2c(cc3c1C[C@@]1(C3)Cc3cc4c(c([C@@H](C)O)c3C1)CCC4)CCC2	254170016	ZHTIYCLFXYIHRK-DZLKFECGSA-N	388.551	4.654	0	1	GJAF	
COc1c(C)n(OC)c2c(c1=O)[C@@H](CCCCCc1ccccc1)CC[C@H]2OC	299832989	HBUDYOSKHDWTOS-VQTJNVASSA-N	399.531	4.592	0	1	GJAF	
CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)NC[C@@H](O)CC	299873626	ACGHPIRRULYDSC-CDNPAEQRSA-N	396.531	4.741	0	1	GJAF	
Cc1c(F)ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c12	587002042	SGAWJRCGFYKDRE-DJWKRKHSSA-N	389.224	4.715	0	1	GJAF	
Clc1cccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c12	587002709	MTLZHOBJYAARTI-UHFFFAOYSA-N	375.657	4.571	0	1	GJAF	
Cc1oncc1C(=O)Nc1ccc(Cc2nc3cc(Cl)cc(C)c3[nH]2)cc1	587244774	LRUZTSKQHQARNF-UHFFFAOYSA-N	380.835	4.664	0	1	GJAF	
CCOc1ccc([C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c(O)c1	587400577	RAJVRQFVONCMGZ-XMMPIXPASA-N	389.451	4.591	0	1	GJAF	
CC[C@@]1(c2ccc(C(F)(F)F)c(F)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587418769	CLTZTXMPNYVFJD-KUHUBIRLSA-N	380.337	4.906	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(-c4ccc(F)nc4)ccc1F)[C@@H](C2)C3=O	587427948	MCIFYBIBKGJIML-KSFYIVLOSA-N	379.362	4.524	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1-c1cccnc1Cl)CC2=O	587460892	KWSOPUQDOKSVNU-IBGZPJMESA-N	382.847	4.890	0	1	GJAF	
CC1(C)[C@H]2CC[C@]1(C)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@@H]2N=O	587574483	XBLLPPMISYPULN-DHDSHHGSSA-N	393.439	4.684	0	1	GJAF	
Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)Nc1ccc(NC(=O)C2CC2)cc1	587631897	ZOYNGSSANHZGPN-UHFFFAOYSA-N	385.826	4.870	0	1	GJAF	
COc1ccc(F)cc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587734116	STTLWXIOZKRDSP-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cncnc3)cc2)N1	587777700	IZVLCLGDTRAUHA-ODXCJYRJSA-N	398.279	4.669	0	1	GJAF	
CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587801164	JEGPRTYRGPVHPD-HXPMCKFVSA-N	378.285	4.919	0	1	GJAF	
COc1ccc([C@@H](c2ccccc2)c2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1	587935104	GLWDHMDGWRVCFJ-HSZRJFAPSA-N	383.451	4.636	0	1	GJAF	
C[C@H](Oc1ccc2ccccc2c1)c1nc2ccc(OCCN(C)C)cc2[nH]1	587952128	YLVNJHAVBPPULG-INIZCTEOSA-N	375.472	4.797	0	1	GJAF	
CNc1ccccc1[C@@]1(C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962647970	VTGSLZUINUCLEX-BKMJKUGQSA-N	383.539	4.739	0	1	GJAF	
CCCC[C@@H](C(C)=O)[C@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962951034	FVEXSZMJGPGVLR-JXFKEZNVSA-N	397.481	4.967	0	1	GJAF	
O=C(C[C@]1(c2ccc(F)cc2)c2ccc(F)cc2C[C@@H]2CCCN21)C(F)(F)F	963088286	DLQAWNRELFGHSD-PXNSSMCTSA-N	395.371	4.750	0	1	GJAF	
Cc1ccc(C(=O)C[C@@]2(CCCO)NCCc3c(Cl)cc(Cl)cc32)cc1	963126228	VPYRDTZVPOEDPT-OAQYLSRUSA-N	392.326	4.688	0	1	GJAF	
CC[C@H](C)[C@H]1CNCCN1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1	22929216	FUXHOSSLOMXVJP-BLLLJJGKSA-N	382.392	4.587	0	3	GJAF	
CSc1ccc(CN2CC[C@](C)(Oc3ccc(-n4ccnc4)cc3)C2)cc1	61904873	BMQZPQILPPJLED-QFIPXVFZSA-N	379.529	4.638	0	3	GJAF	
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@@H]1CCC[C@H]1O	3828836	XBTDIGWGOZVBHQ-WOJBJXKFSA-N	386.455	4.559	0	1	GJAF	
Cc1ccc(N(Cc2cccc(C(F)(F)F)c2)C[C@H](O)C(F)(F)F)cc1	13490871	PWNNIAOUGAYQKY-INIZCTEOSA-N	377.328	4.944	0	1	GJAF	
FC(F)(F)c1ccccc1CN1CCc2nc(N3CCCCC3)sc2C1	45302644	IVMXOIUUHQYJHQ-UHFFFAOYSA-N	381.467	4.711	0	1	GJAF	
Nc1ncnc2c1N=C1c3ccccc3CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2	53242956	JWKUYYITOSCAPW-DLBZAZTESA-N	375.863	4.562	0	1	GJAF	
CCNC1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1	64560739	VPQLBQCWPABRAT-UHFFFAOYSA-N	399.966	4.835	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccccc2F)n1	82152753	NGZLQFIDEWIDIN-XHSDSOJGSA-N	384.499	4.611	0	1	GJAF	
CC[C@H](C)Cn1c(-c2cccc(O)c2)nc2c(NCc3cccs3)ncnc21	82222810	WGFQHOBYOWELPS-AWEZNQCLSA-N	393.516	4.919	0	1	GJAF	
Fc1cc(Br)ccc1Nc1ncnc2c1sc1cccnc12	95575361	JZCFUJHJFZNRMJ-UHFFFAOYSA-N	375.226	4.885	0	1	GJAF	
COc1cc(F)c2[nH]c(=O)c3sccc3c2c1-c1ccc(CCN(C)C)cc1	165037129	OIOUIPSTQHPGEN-UHFFFAOYSA-N	396.487	4.662	0	1	GJAF	
CC(C)CCn1cc(-c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)nn1	166203537	QNBKNVQNLGUCEU-UHFFFAOYSA-N	375.476	4.539	0	1	GJAF	
COc1cc(Oc2ccc(Cl)cc2Cl)ccc1Cc1sc(=O)[nH]c1O	169722729	NHMQXBJNGLTIHU-UHFFFAOYSA-N	398.267	4.841	0	1	GJAF	
CC[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H]([C@H](C)C[C@H](C)CC)[C@@H](C)C(=O)O	238736801	ZQEUMOKDJCSNHB-YNSWWYLHSA-N	386.573	4.761	0	1	GJAF	
COc1cc([C@@H]2O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H](C)[C@H]2C)ccc1O	257619394	XEDYWOVSWKYCOS-JRWOZQDASA-N	388.460	4.511	0	1	GJAF	endogenous,in-man
CC(=O)C(C(C)=O)c1ccccc1-c1nc2cc(Br)cc(C)c2[nH]1	586880661	ATJDRCRZXVDGBF-UHFFFAOYSA-N	385.261	4.562	0	1	GJAF	
Cc1c(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)oc2c1[C@H](O)CCC2	586904820	BSJUTLJEQWPMGZ-SNVBAGLBSA-N	387.308	4.550	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cccc(Br)c2[nH]1	586915861	ITOUCPKARYOWKI-YJYMSZOUSA-N	385.261	4.542	0	1	GJAF	
O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3Br)[nH]c2c1	586974124	BKYMYGRUWJFAFZ-UHFFFAOYSA-N	386.032	4.997	0	1	GJAF	
Clc1cnc2[nH]c([C@@H](c3ccc(Br)cc3)N3CCCC3)nc2c1	586986403	XDSSBIGYVMQUQN-OAHLLOKOSA-N	391.700	4.559	0	1	GJAF	
C[C@H](CCCCC(=O)O)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586989992	HJALFAWQBOXTAX-CYBMUJFWSA-N	375.424	4.900	0	1	GJAF	
CSc1ncc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(C)n1	586994634	ZXCGRHIGVHMTJE-UHFFFAOYSA-N	385.448	4.639	0	1	GJAF	
CN(CC(F)(F)F)[C@H]1CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O	587103529	IZTVGHVEGYDLRK-ZDUSSCGKSA-N	396.412	4.798	0	1	GJAF	
CS(=O)(=O)c1ccc2nc(/C=C\c3ccc(SC(F)(F)F)cc3)[nH]c2c1	587122728	GNMQGLGFHDCFLS-WTKPLQERSA-N	398.431	4.749	0	1	GJAF	
C[C@]1(c2cnc3ccoc3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587344566	HAUJONKHSNETSG-JTHBVZDNSA-N	389.382	4.947	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCCc3cc(Br)ccc31)O2	587374426	XTVKKQLSPZYZSM-FQEVSTJZSA-N	386.289	4.927	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)nc1Cl)CC2=O	587460568	UKPOCVNEMVCPSG-CQSZACIVSA-N	396.668	4.862	0	1	GJAF	
Cc1nn(C)c2nc(Cl)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc12	587498493	ISVSNXATRXFJEM-SFHVURJKSA-N	381.863	4.515	0	1	GJAF	
C[C@]1(CCc2ccc(OC[C@H]3CO3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587535139	IWHQURDOBQXNRV-CPJSRVTESA-N	392.495	4.700	0	1	GJAF	
COc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1Cl	587543399	KITRREYKSDGULY-DYESRHJHSA-N	382.799	4.757	0	1	GJAF	
COc1cc(C)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587594577	OUTMOTMXLRCOPB-OFNKIYASSA-N	376.408	4.721	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nc(Cl)ccc32)N1	587708494	YBQXTCZQJTZXEX-YPMLDQLKSA-N	395.703	4.751	0	1	GJAF	
COc1c(C)cc(C)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587808917	RIZBHNAQOQVQIL-XIKOKIGWSA-N	378.285	4.837	0	1	GJAF	
CSc1ccc(-c2csc(CCCN3C(=O)c4ccccc4C3=O)n2)cc1	587924820	KKSOJZBEKDSQKS-UHFFFAOYSA-N	394.521	4.761	0	1	GJAF	
CCCCC[C@@H](C(=O)OCC)[C@@]1(C)c2cc(OC)ccc2CCN1C(C)C	962095272	YHMYZDMLTCHGDM-REWPJTCUSA-N	375.553	4.937	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@H](c1ccc(SC3CCCC3)cc1)NCC2	962933190	SHQNBFRCMVMZPP-QFIPXVFZSA-N	380.557	4.658	0	1	GJAF	
O[C@@H](c1cccnc1-c1cccc(Cl)c1)[C@H](c1cccnc1)c1ncco1	1772633092	BTUHPYQUBCHKPN-ICSRJNTNSA-N	377.831	4.651	0	1	GJAF	
Nc1ncccc1-c1cc(Cc2ccc(OCc3cccc(Cl)c3)nc2)no1	1857585047	MKDGJVOXXPTNPO-UHFFFAOYSA-N	392.846	4.537	0	1	GJAF	
CC[C@H](O)CC/C=C\CCCCCCC/C=C\CCCC(=O)NCC(=O)O	1857585789	XKMGABJWTSNWAY-XCNDTWCVSA-N	381.557	4.752	0	1	GJAF	
CC(C)(C)CN1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1	1911573323	PVKHXONNAXQBEI-LJQANCHMSA-N	387.321	4.839	0	1	GJAF	
Cc1oc(-c2cc(F)ccc2F)nc1CN(C)Cc1ccc2nccnc2c1	55225487	DRGVIKOVLOSYQR-UHFFFAOYSA-N	380.398	4.503	0	3	GJAF	
CC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(N(C)C)cc4)cn23)c1	61927761	OZGQNKAPFKHVKJ-UHFFFAOYSA-N	398.466	4.505	0	3	GJAF	
O=C(Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12)N1CCCCC1	13765527	FQRMHEHVTLSROY-UHFFFAOYSA-N	388.298	4.863	0	1	GJAF	
CC(C)(CN1CCC(=C2c3ccc(F)cc3COc3ccccc32)CC1)C(=O)O	13983283	OMHNNPPNYKUGBF-UHFFFAOYSA-N	395.474	4.727	0	1	GJAF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C\Br	26663834	ARPQRZCSJIAGCU-CKMNJZPFSA-N	377.322	4.888	0	1	GJAF	
O=c1[nH]c(Nc2ccc3c(c2)CCC3)nc(Cl)c1CCCc1ccccc1	28568833	NPGJLTAVIADUGZ-UHFFFAOYSA-N	379.891	4.831	0	1	GJAF	
O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1cccc(-c2ccccc2)c1	28572218	HNRVSAKDKBVOAP-UHFFFAOYSA-N	384.844	4.949	0	1	GJAF	
CCSc1ccc(OCc2nnc3sc(-c4ccc(OC)cc4)nn23)cc1	28709009	WWBDKBBOUZLXDX-UHFFFAOYSA-N	398.513	4.552	0	1	GJAF	
COC(=O)COc1ccc(-n2cnc(-c3ccccc3)c2-c2ccccc2)cc1	28821608	BOCCLLGOKLLQJI-UHFFFAOYSA-N	384.435	4.758	0	1	GJAF	
O=C1C[C@H](O)C[C@H](CCc2c(Cl)cc(Cl)cc2Oc2ccccc2)O1	29409006	ZBNAMUVLVVWNNE-HIFRSBDPSA-N	381.255	4.785	0	1	GJAF	
O=C(Nc1ccc(OCc2ccccc2)cc1)[C@@H](O)C12CC3CC(CC(C3)C1)C2	40395511	HHQAGZDQYWTILZ-HPIWNNMISA-N	391.511	4.781	0	1	GJAF	
CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCC[C@@H]4C)ccc3c2)CC1	43011994	ULNNAHSDFBDKQL-SFHVURJKSA-N	380.532	4.716	0	1	GJAF	
C[C@@]1(COC(=O)c2ccccc2)Cc2ccccc2CN1C(=O)c1ccccc1	72184170	IZIKLIWGNWLSKX-VWLOTQADSA-N	385.463	4.501	0	1	GJAF	
CCN(CC)c1nc(NCC2CCCCC2)nc(Oc2ccc(OC)cc2)n1	82066937	LAELEOFXFBVGBC-UHFFFAOYSA-N	385.512	4.511	0	1	GJAF	
Cn1c(-c2cc(-c3ccccc3)no2)cc(Br)c1Br	96909560	WFDJHRPGZVUEQY-UHFFFAOYSA-N	382.055	4.872	0	1	GJAF	
Cc1ccc(S(=O)(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCCCC4)cc1	103230012	JCZPJUZPYAFEPZ-UHFFFAOYSA-N	398.480	4.528	0	1	GJAF	
C[C@@H](Nc1ncnc2[nH]cnc12)c1ccc2cccnc2c1-c1cccc(F)c1	117789309	QJVIWEDSVLYZMF-CYBMUJFWSA-N	384.418	4.880	0	1	GJAF	
Clc1cnc2nc1NCCc1cccc(c1)OCCCc1cccc(c1)N2	142442949	YCEQOGSAKUVGII-UHFFFAOYSA-N	380.879	4.853	0	1	GJAF	
Cc1ccc2[nH]c(-c3n[nH]c4cc(C(=O)Nc5ccc(O)cc5)ccc34)nc2c1C	166526879	BCOXACAKXUOSLB-UHFFFAOYSA-N	397.438	4.681	0	1	GJAF	
COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCCCC1CCCCC1	215047093	OXXMNTJNROKWOM-QGOAFFKASA-N	375.490	4.758	0	1	GJAF	
Nc1nc(N(Cc2ccccc2)Cc2ccccc2)c2c(n1)[nH]c1ccc(O)cc12	221378551	YAQHRVPNQUTINR-UHFFFAOYSA-N	395.466	4.606	0	1	GJAF	
COC(=O)[C@@H]1c2c(n(C)c3ccccc23)[C@@H]2[C@H](C)[C@H](OC)c3ccccc3[C@@H]12	254019424	WTPSPZIZXKPPLJ-MMIJVPNESA-N	375.468	4.653	0	1	GJAF	
O=[S@](Cc1nc2ccc(Cl)nc2[nH]1)C(c1ccccc1)c1ccccc1	586961545	VVZRNZNMLPXZSS-AREMUKBSSA-N	381.888	4.650	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2c1	587018115	VSEQKAOGHCUPJX-UHFFFAOYSA-N	398.875	4.507	0	1	GJAF	
Cc1cc(Br)cc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12	587076192	LBGJVCGYLZIAKK-OAHLLOKOSA-N	390.668	4.904	0	1	GJAF	
CCOc1ccccc1[C@](N)(c1nc2ccc(Cl)c(C)c2[nH]1)C(F)(F)F	587092446	MZVUNVPMXLKWHT-KRWDZBQOSA-N	383.801	4.688	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2c1	587127468	YDQSQZOSXYFKRE-UHFFFAOYSA-N	388.389	4.734	0	1	GJAF	
COc1ccc(F)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587339210	YGTHFKOBHGFXGE-FYYLOGMGSA-N	396.389	4.953	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3cc(Br)cnc3c1)O2	587370540	FYTAUBLXDOOJTH-GOSISDBHSA-N	383.245	4.594	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(Br)cc1N)CC2=O	587459569	YCGAPCOUXMNUIB-LJQANCHMSA-N	390.277	4.570	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CC(=O)OC)(c1c(C)cc(C)cc1C)CC2=O	587484128	YDANZSFJLISNLU-DEOSSOPVSA-N	396.483	4.694	0	1	GJAF	
C[C@@]1(c2ccc(-n3cccn3)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587507594	RHAAXJYYVWCTIC-QHCPKHFHSA-N	376.431	4.771	0	1	GJAF	
C[C@]1(c2ccc(Cl)c(N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542027	HMRVFRGLESAQLF-GHTZIAJQSA-N	381.815	4.505	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CCCOc1ccccc1	587597219	QDPPPCFCQUNGQH-PZJWPPBQSA-N	376.408	4.582	0	1	GJAF	
Cc1c(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)oc2ccccc12	587660060	MZWFRQDXPMMAQG-UHFFFAOYSA-N	398.393	4.946	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(Br)c2)N1	587681631	QNWHJPVRWIQIGE-ABKXIKBNSA-N	399.101	4.974	0	1	GJAF	
COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)cc1C	587805746	HOMTZBZJPYOANO-NSPYISDASA-N	394.284	4.537	0	1	GJAF	
COc1cccc2cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)oc12	587834178	QTECRLIVJKSOLL-YPMLDQLKSA-N	390.252	4.967	0	1	GJAF	
COc1ccccc1-c1cc(O)n(-c2cc(F)c(Br)cc2F)c1O	587944070	YKLMBUANBJKHMI-UHFFFAOYSA-N	396.187	4.605	0	1	GJAF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	587962825	KHANXFMZGMYANL-HTQZYQBOSA-N	375.188	4.502	0	1	GJAF	
CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2c1	587967890	UOFJVPNAPRBOIY-HUUCEWRRSA-N	377.554	4.523	0	1	GJAF	
O=C(CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)NC1CC1	653738261	XWTLFPFYLPYMCL-UHFFFAOYSA-N	381.278	4.808	0	1	GJAF	
COC[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(=O)CCC(=O)O)CC[C@]23C)[C@@H]1C	653903315	IRGDTFDMPBWMMN-NLMUFCCYSA-N	394.552	4.678	0	1	GJAF	
Cc1nc2cccc([C@@]3(C)c4cccc(F)c4CCN3[C@@H]3CCSC3)c2o1	962696671	GORQCWJDGVZYST-IVZQSRNASA-N	382.504	4.902	0	1	GJAF	
O=C(C[C@@]1(c2ccc(F)cc2)c2ccc(F)cc2C[C@@H]2CCCN21)C(F)(F)F	963088285	DLQAWNRELFGHSD-FXAWDEMLSA-N	395.371	4.750	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cccc(Cl)c1S(=O)(=O)CC	963238949	IEEFXBXZYHRFOM-YWZLYKJASA-N	391.964	4.880	0	1	GJAF	
CC(=O)CCC[C@@]1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21	26739577	SOXOUHNJXOHJIK-VWLOTQADSA-N	384.479	5.000	0	1	GJAF	
CO[C@@H]1CC=C2N(c3cc(Cl)cc(Cl)c3)C(=O)C[C@]2(c2ccccc2)O1	64416904	BOFHDMIRINFPCW-VQTJNVASSA-N	390.266	4.902	0	1	GJAF	
COc1ccc(Cc2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1	68572814	BSBMYRIDTZQLBZ-UHFFFAOYSA-N	377.484	4.803	0	1	GJAF	biogenic
COc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1ccncc1	205914517	QHTUYSXAOJVRDJ-UHFFFAOYSA-N	388.345	4.908	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2ccc(OC(F)(F)F)cc2[nH]1	586918053	VZNYDVWUYFYBAV-AUUYWEPGSA-N	390.361	4.678	0	1	GJAF	
CCOc1ccccc1[C@](N)(c1nc2cc(C)c(Cl)cc2[nH]1)C(F)(F)F	587093602	VQSGYFKCJJZVCK-KRWDZBQOSA-N	383.801	4.688	0	1	GJAF	
Cc1c(Br)ccc2nc([C@@H](N)Cc3cccc(C(F)(F)F)c3)[nH]c12	587113061	JMPJBTAJSVNMDB-ZDUSSCGKSA-N	398.226	4.895	0	1	GJAF	
CCCc1nc(-c2nc3c(ccc4nc(C)ccc43)[nH]2)nn1-c1ccccc1F	587154614	GAFDGJMSMVKFJB-UHFFFAOYSA-N	386.434	4.759	0	1	GJAF	
Cc1c(Br)cc2nc([C@@H](c3ccc(F)cc3)N(C)C)[nH]c2c1C	587164352	TUMDCXOPHWLPGK-QGZVFWFLSA-N	376.273	4.732	0	1	GJAF	
O=C(N[C@H](c1ccccc1)c1nc2c(Cl)c(Cl)cnc2[nH]1)c1ccccc1	587222062	XREZSXVDLNDNMV-MRXNPFEDSA-N	397.265	4.784	0	1	GJAF	
COc1ccc(F)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587339217	YGTHFKOBHGFXGE-JTHBVZDNSA-N	396.389	4.953	0	1	GJAF	
C[C@@]1(c2ccc3nc[nH]c3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587347083	OEKKSHQBDJXWQT-GMAHTHKFSA-N	388.398	4.682	0	1	GJAF	
C[C@]12CC(=O)C[C@@]1(C)C[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587349609	GHIBZSPRTPSPKO-XGAJZPNHSA-N	394.442	4.798	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3cc(Br)ccc3n1)O2	587373966	WFELHVWIZWPQND-SFHVURJKSA-N	383.245	4.594	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccncc1)(c1ccc(F)cc1)CC2=O	587465553	FTBRDMLIYHORES-QHCPKHFHSA-N	377.415	4.788	0	1	GJAF	
O=C1C[C@](c2ccc(Cl)cc2)(c2cnccn2)Oc2c1ccc1c2CCCC1	587498155	CVZOULGELFLXDO-QHCPKHFHSA-N	390.870	4.918	0	1	GJAF	
COc1c(Cl)ncc(Cl)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587499360	LYSYRGPPVFCGDL-HNNXBMFYSA-N	378.255	4.982	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCc1cc(Cl)ccc1C2	587551842	KMNDENGQSRTECZ-NZQKXSOJSA-N	392.838	4.935	0	1	GJAF	
C[C@]1(c2ccc3ncccc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587588309	SMIIBZNYFMVLJL-XUZZJYLKSA-N	383.403	4.817	0	1	GJAF	
C[C@@H](OC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1	587598991	CZXRNMNUJLLKBS-IPHXSNPTSA-N	376.408	4.500	0	1	GJAF	
CC(=O)[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587701488	NLPGARNPGFVPRH-MLCYQJTMSA-N	396.687	4.608	0	1	GJAF	
COc1c(F)cccc1CC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587716075	DIICEUDDCUKDJM-ADLMAVQZSA-N	396.275	4.944	0	1	GJAF	
CCC[C@@]1(c2ncccc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587773946	SQIKUYZWOQKTPI-ORAYPTAESA-N	377.301	4.870	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](CCOCc2ccccc2)N1	587789475	CILRJDLPUKXLQT-DYVFJYSZSA-N	378.285	4.770	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccc(C=O)c2)(C2CC2)N1	587815343	LRYCZKOGQXTQII-YUNKPMOVSA-N	388.280	4.589	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@H]2[C@H]2CCOC2)N1	587837029	YUGRZZGQBQBWGD-CTYUOQFJSA-N	382.317	4.544	0	1	GJAF	
CCCn1cc([C@@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cn1	961782509	YLTPFGWGBBITKV-OAQYLSRUSA-N	396.535	4.534	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@](c1ccc(F)c(F)c1)(C1CCC1)NCC3	963050946	DCDFQHYONDILKW-QHCPKHFHSA-N	380.438	4.711	0	1	GJAF	
O=C1Nc2c(Cl)ccc(Cl)c2[C@]12NCCc1c(Cl)cc(Cl)cc12	963114165	XCCQEXVFWLTMBW-INIZCTEOSA-N	388.081	4.642	0	1	GJAF	
O=C(O)CCC[C@]1(c2ccccc2Cl)c2c(F)cccc2C[C@@H]2CCCN21	963118440	ZMTDODPOSCJMFR-AOMKIAJQSA-N	387.882	4.998	0	1	GJAF	
CCn1c(CCC(=O)Nc2ccc(C)cc2C)nnc1CCC1CCCCC1	1772629602	JSSSSJQKWYAZCL-UHFFFAOYSA-N	382.552	4.999	0	1	GJAF	
Oc1nc(-c2ccccc2)c2cc(-c3ccc(N4CCOCC4)cc3)ccc2n1	1772648518	AWGWXCKIVPGDBI-UHFFFAOYSA-N	383.451	4.506	0	1	GJAF	
O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(Cl)c1	1857542047	RNHWDPLVEYNQLQ-UHFFFAOYSA-N	384.844	4.949	0	1	GJAF	
C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccc(C(F)(F)F)cc2)cs1	1857545007	KVBJJIJUUDBZEJ-UHFFFAOYSA-N	393.390	4.845	0	1	GJAF	
Cn1ccnc1[C@@H]1c2ccc3cccnc3c2Oc2nc3c(c(N)c21)CCCCC3	1857595273	AGZJRAXBRUWPDF-GOSISDBHSA-N	397.482	4.500	0	1	GJAF	
CCN(CCC/C=C1/OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1	1911572509	YXFBPMFYVTVYNE-UDWIEESQSA-N	381.472	4.517	0	1	GJAF	
COCCNc1nc(-c2ccccc2CO)c2sc(-c3ccccc3)cc2n1	61925488	BYYFTWGWHJOVSN-UHFFFAOYSA-N	391.496	4.576	0	3	GJAF	
COc1ccc([C@@](C)(NC(C)=O)c2nc(/C=C/c3ccccc3)cs2)cc1	61930736	MFVDUQVEZOWSGZ-RUCTVCJSSA-N	378.497	4.722	0	3	GJAF	
O=C1Nc2ccc(F)c(F)c2[C@](OCC=C(Cl)Cl)(C(F)(F)F)O1	6525022	UOURISDXFPIMMV-LLVKDONJSA-N	378.080	4.578	0	1	GJAF	
COc1c2c(cc(O)c1-c1ccc(OC)c3c(O)cc(C)cc13)C[C@H](C)N=C2C	13359327	PAWGASJYAHGFQZ-ZDUSSCGKSA-N	391.467	4.997	0	1	GJAF	biogenic,in-vitro
c1ccc(C2=NC[C@@H](c3cccc(OCc4ccc5ccccc5n4)c3)O2)nc1	26178472	HJHZMEOHWQGHQJ-QHCPKHFHSA-N	381.435	4.727	0	1	GJAF	
COc1ccc(/C=C/C(=O)N[C@H](CCN(C)C)c2ccc3ccccc3c2)cc1	28654076	MGUGUFMRWFUTDZ-USXRGHEGSA-N	388.511	4.671	0	1	GJAF	
O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccc(F)cc2)CC1	45335704	NRBGNCRZFNKUSW-UHFFFAOYSA-N	397.277	4.886	0	1	GJAF	
C[C@H](c1ccccc1)[C@H](O)/C=C/[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C/C=C\CCCC(=O)O	58563408	VGRCPALIWBYEPM-CJMXIKKGSA-N	384.516	4.702	0	1	GJAF	
Fc1ccc(C2CCN(C(=S)COCc3ccncc3)CC2)c(Cl)c1	64549631	VPTJFSRBGMCJRH-UHFFFAOYSA-N	378.900	4.598	0	1	GJAF	
O=C(c1ccc(OCc2cccc(OCCN3CCCCC3)c2)cc1)C1CC1	66258363	RPYQIVJOIJJUHQ-UHFFFAOYSA-N	379.500	4.723	0	1	GJAF	
CCC(CC)COc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2	66259968	WBPWGFWTMGWTGP-HNNXBMFYSA-N	378.774	4.946	0	1	GJAF	
CCC(CC)c1nc2c(NCc3cccc(F)c3)ncnc2n1C[C@H]1CCCO1	82184681	KGUWKFQOCWKOSG-GOSISDBHSA-N	397.498	4.660	0	1	GJAF	
COC(=O)[C@@H]1C(O)=C2C(=Nc3ccccc3N[C@@H]2c2ccc(C)s2)C[C@H]1C	100644275	JCYBJFBDNUIFMQ-XTDINYQCSA-N	382.485	4.937	0	1	GJAF	
O=c1cc(-c2ccccc2Cl)oc2c(CN3CCOCC3)cc(Cl)cc12	103206214	AWIMHTIATSJYNV-UHFFFAOYSA-N	390.266	4.599	0	1	GJAF	
CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCN)[C@@H]2[C@@H]1O	118921333	UHTWCKDYARKJBV-APIYUPOTSA-N	391.640	4.598	0	1	GJAF	
COc1ccc(-c2nc3sc(C)nn3c2-c2nc3cc(Cl)ccc3[nH]2)cc1	473118022	KBACOAUAPVWNQW-UHFFFAOYSA-N	395.875	4.972	0	1	GJAF	
CC(C)(C)c1ccc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c2n1	587029584	QMTOWAJNPPKJBW-UHFFFAOYSA-N	388.500	4.777	0	1	GJAF	
CCc1ccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc2c1	587063881	BLSHNVGGNKLHKK-UHFFFAOYSA-N	393.874	4.686	0	1	GJAF	
O=C(O)c1ccc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c2c1	587067530	FQOOIFANZFLZCE-UHFFFAOYSA-N	378.815	4.741	0	1	GJAF	
Fc1cnc(Br)c2[nH]c(-c3ccc4cc(Cl)ncc4c3)nc12	587085348	UHLHOTRCHWYGIZ-UHFFFAOYSA-N	377.604	4.728	0	1	GJAF	
O=C(O)c1cc(F)cc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c12	587149583	IEXBPBVCPFCKRN-LJQANCHMSA-N	398.340	4.847	0	1	GJAF	
C[C@]1(c2c[nH]c3cccnc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587344447	GTTFSUDBQJQAAV-NFBKMPQASA-N	388.398	4.682	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc3ncc(Br)cc3c1)O2	587374875	ZRXKRZIMQAOORY-FQEVSTJZSA-N	397.272	4.769	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(-c3ccccc3)nc1C(C)(C)C)O2	587390700	HTCDBXTUNPSLSE-FQEVSTJZSA-N	375.472	4.767	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccn1-c1ccccc1C(F)(F)F)[C@@H](C2)C3=O	587420344	KKDCFYKYSSCLTD-LHSJRXKWSA-N	399.368	4.993	0	1	GJAF	
O=C(O)CC[C@@]1(c2cc(F)cc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587506406	RWYNYULOMJTCKK-QFIPXVFZSA-N	386.394	4.569	0	1	GJAF	
CC(C)(C)OC(=O)NC1([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CCCC1	587513375	RZFQTQWLYHJCRN-IBGZPJMESA-N	385.504	4.737	0	1	GJAF	
COc1cccc(N2CCC3(CC2)CC(=O)c2ccc4c(c2O3)CCCC4)c1	587514127	MCIVRTLIJRMOJL-UHFFFAOYSA-N	377.484	4.578	0	1	GJAF	
C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587516865	FOPVSCIKGXYNNV-VMPBMTGNSA-N	399.531	4.935	0	1	GJAF	
CCOC(=O)[C@@]1(c2cc(C)ccc2C)CC(=O)c2ccc3c(c2O1)CCCC3	587526753	ZUCONWWZCCORJC-DEOSSOPVSA-N	378.468	4.606	0	1	GJAF	
Cc1cccc([C@]2(CCCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587529183	KTJXBFUCTMSEQC-DEOSSOPVSA-N	378.468	4.989	0	1	GJAF	
Cn1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc2cc(F)ccc21	587567223	CEYPWTFJPBTMEJ-OFNKIYASSA-N	389.382	4.726	0	1	GJAF	
CCOc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1F	587720602	SYJOKGQGAMQDSF-MLCYQJTMSA-N	382.248	4.750	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3cc(F)ccc3C2)N1	587731018	JKPYCUZHNNJUCM-WLRWDXFRSA-N	378.260	4.646	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccncc2)N1	587779441	SJWGDQOFFIPKNM-SPLOXXLWSA-N	397.291	4.809	0	1	GJAF	
CCC[C@@]1(c2c(C)n[nH]c2C)N[C@H](C)Cc2ccc(F)c(Br)c21	587805172	SGZMOLXHUUUVTQ-MGNBDDOMSA-N	380.305	4.506	0	1	GJAF	
COc1ccc(C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587809440	QJPCRVMTKOLCKU-HXPMCKFVSA-N	378.285	4.589	0	1	GJAF	
Cc1c(F)ccc2c1[C@@](c1cc(Cl)ccc1Cl)([C@@H]1CCOC1)NCC2	962299575	OPAFTJWVQCBTLT-VLIAUNLRSA-N	380.290	4.867	0	1	GJAF	
C[C@H]1CN(c2ccc([C@H]3c4ccsc4CCN3Cc3ccco3)o2)C[C@@H](C)O1	962708834	PSHFWXMTDPKGOE-ZMPRRUGASA-N	398.528	4.695	0	1	GJAF	
c1ccc([C@]2([C@H]3CCCc4ccccc43)NCCc3nc4ccccn4c32)cc1	962986809	KQLNKYHGFZIBNN-BKMJKUGQSA-N	379.507	4.844	0	1	GJAF	
N=c1[nH]c(-c2ccccc2Br)c(C(=O)c2ccccc2Cl)s1	1857757817	BJUDDSDYQDLSRB-UHFFFAOYSA-N	393.693	4.870	0	1	GJAF	
CC(C)(C)c1cccc(OCCCOc2ccc3c(c2)OC[C@@H]3CC(=O)O)c1	1857765427	NXDWZEXODJBHGM-INIZCTEOSA-N	384.472	4.783	0	1	GJAF	
CO[C@H](C=C(C)CC[C@@H](O)[C@@]1(C)CCC(=O)O1)CC(C)=CCCc1ccoc1	2356655506	FADWJOIQAFPMNE-QZNHQXDQSA-N	390.520	4.747	0	1	GJAF	
S=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccncc2)s1	96284260	UWISMMMGEUUKRE-UHFFFAOYSA-N	382.301	4.716	0	3	GJAF	
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1	1548651	UUPNFNCKGJOLQE-UHFFFAOYSA-N	398.890	4.785	0	1	GJAF	
O=C1Nc2cccc3c2[C@@]1(CCCCN1CCc2c([nH]c4ccccc24)C1)CCC3	3941385	FDHWGBQQOFQIKJ-AREMUKBSSA-N	399.538	4.923	0	1	GJAF	
CCN1CCC[C@H]1Cn1c(C)c(C(=O)c2ccc(OC)cc2)c2ccccc21	26280058	BVOFMYJTJGKIDG-IBGZPJMESA-N	376.500	4.674	0	1	GJAF	
CCCCn1c(NC2CCN(CCc3ccccc3)CC2)nc2ccccc21	29561526	GEHMQQKVCRRNOM-UHFFFAOYSA-N	376.548	4.955	0	1	GJAF	
COc1cccc(C(=O)N[C@H]2CCCc3c2[nH]c2ccc(Br)cc32)c1	38308583	KXORNHGXMBLSKZ-SFHVURJKSA-N	399.288	4.746	0	1	GJAF	
Oc1cc(Br)c2oc(-c3ccc(O)c(C(F)(F)F)c3F)nc2c1	40835721	GRYWEHAMRHKTTE-UHFFFAOYSA-N	392.102	4.826	0	1	GJAF	
O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCNCC1	45497742	UVDAHQDWBPCRAU-UHFFFAOYSA-N	398.959	4.992	0	1	GJAF	
COc1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)cc1OC	64693645	LTOPRZHVPCUCQQ-UHFFFAOYSA-N	377.469	4.988	0	1	GJAF	
C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1F	82150869	CXYYEOFHFNCTEG-JXFKEZNVSA-N	396.510	4.582	0	1	GJAF	
Cc1cccc2nccc(NCCNCCNc3ccnc4cccc(C)c34)c12	84727352	XDSHXCIJXDDCFC-UHFFFAOYSA-N	385.515	4.513	0	1	GJAF	
Cc1c(-c2ccn(Cc3ccc(OC(F)(F)F)cc3)n2)[nH]c2ccccc2c1=O	141569641	RJCLLFRDCXYASF-UHFFFAOYSA-N	399.372	4.647	0	1	GJAF	
COC(=O)[C@@H]1[C@@H](c2ccc(-c3ccc(Cl)s3)cc2)C[C@@H]2CC[C@@H]1N2C	169360210	KCLFVYJVMWCHLK-CYJAXWMASA-N	375.921	4.808	0	1	GJAF	
CC1(C)CC(=O)[C@H]2C(=Nc3nc4c(c(N)c3[C@H]2c2ccc(F)cc2)CCCC4)C1	169720980	XPKDUOSYAVSWLD-VQTJNVASSA-N	391.490	4.905	0	1	GJAF	
O=C1N=C2/C(=C/c3ccccc3Cl)CNC[C@@H]2[C@@H](c2ccccc2Cl)N1	169730019	XUSKHAZDWKPONX-NARMOILZSA-N	386.282	4.502	0	1	GJAF	
CCN1C/C(=C\c2ccccc2C)C2=NC(=S)N[C@H](c3ccccc3C)[C@@H]2C1	169730326	GFDPAOBAVMFKNA-YHFNZSLZSA-N	389.568	4.709	0	1	GJAF	
Nc1ncnc(N2CCC(Cc3ccc(Cl)cc3)CC2)c1-c1ccc(F)cc1	219306229	ONSMSGSUCWAFJE-UHFFFAOYSA-N	396.897	4.977	0	1	GJAF	
CC[C@@H]1OCCC[C@@H]1c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	586912995	PQMFCTNYIHQYDZ-ONGXEEELSA-N	393.203	4.897	0	1	GJAF	
COc1ccc2c(c1)-c1nc3ccc(O)c4c3c(c1CC2)-c1ccccc1C4=O	586992657	RCWTWOARKAHWAF-UHFFFAOYSA-N	379.415	4.926	0	1	GJAF	
Cc1c(Br)cnc2[nH]c(-c3c(F)c(F)c(S)c(F)c3F)nc12	587135353	XLVWUMYCCUTDQP-UHFFFAOYSA-N	392.175	4.541	0	1	GJAF	
Fc1ccc(-c2ccccc2-c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1F	587145530	MAJQHNZVECMMAP-UHFFFAOYSA-N	376.288	4.936	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3c(Cl)cc(Br)cc31)O2	587373962	WDLTYIGMONXTLI-SFHVURJKSA-N	392.680	4.800	0	1	GJAF	
CCCCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC	587442576	QZQDUBKCYRYCAS-HXOBKFHXSA-N	382.456	4.762	0	1	GJAF	
CCOc1ccc([C@@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587444839	VSQVIOBXXUUPGL-PXDATVDWSA-N	386.447	4.785	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(OC(F)(F)F)c1O)CC2=O	587463484	BBNAOSHPPMEZLC-INIZCTEOSA-N	382.334	4.655	0	1	GJAF	
Cc1c(C(=O)O)[nH]c2c1[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)CC(C)(C)C2	587528330	XEYHDNXVKYGXHT-XMMPIXPASA-N	393.483	4.733	0	1	GJAF	
C[C@@]1(c2c(F)cc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587554266	CSYDMQJGOSXGCG-NQIIRXRSSA-N	386.325	4.687	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)cncc1Cl	587554856	YBLBHOHNRBPURZ-LPHOPBHVSA-N	388.206	4.797	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Br)o2)N1	587680826	JNAAGOULXYRBEW-NXSYQRQQSA-N	389.062	4.567	0	1	GJAF	
COc1ccc(Cl)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587694350	HFEDJBWRJBDMIM-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3[nH]nc(Cl)c3c2)N1	587708541	YTDIJKNEWQSWMU-VPTHRUTESA-N	394.675	4.742	0	1	GJAF	
CCn1c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)nc2ccccc21	587756733	LTDIXZSAWOKMBG-ADLMAVQZSA-N	388.284	4.581	0	1	GJAF	
CCCC[C@@]1(c2ccccn2)N[C@H](C)Cc2cc(Br)c(F)cc21	587767858	BLLOSCNLHWPJED-BFUOFWGJSA-N	377.301	4.951	0	1	GJAF	
COc1ccccc1C[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587806706	IKUYXYUECYWHDW-CWTRNNRKSA-N	378.285	4.589	0	1	GJAF	
CCc1ccc2c(c1)[C@@]1(CCO2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587832232	AXYNZHNQCUEVBN-YUNKPMOVSA-N	390.296	4.711	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(N)sc3c2CCC3)N1	587855340	UUVFQGLNDVCJCI-NIVTXAMTSA-N	395.341	4.518	0	1	GJAF	
COc1cccc(CCCCCCCCN2CCC[C@H](OC(=O)N(C)C)C2)c1	653702430	OMBRFQWDDTUJKU-QFIPXVFZSA-N	390.568	4.741	0	1	GJAF	
COc1cccc([C@H]2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)c1	653912889	OQUNFHUNFXVBPC-JOCHJYFZSA-N	386.451	4.822	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N1	962940325	AITNXBRSGQMEHD-ZDYYEZHASA-N	395.547	4.849	0	1	GJAF	
COc1ccc(C(=O)[C@@H](CCC2CCN(Cc3ccccc3)CC2)C(C)=O)cc1	1772592880	YDLQPOBMELLPLH-DEOSSOPVSA-N	393.527	4.776	0	1	GJAF	
Cc1nnc2n1-c1ccc(-c3cnoc3)cc1[C@@H](Nc1ccc(Cl)cc1)CC2	1857568960	BVVYPEWQAAVJOJ-IBGZPJMESA-N	391.862	4.984	0	1	GJAF	
CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1cccc(O)c1	1857583420	GUNJMEYLTHSIQB-UKTHLTGXSA-N	379.456	4.570	0	1	GJAF	
COC(=O)c1[nH]c(C(=O)O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12	13387712	CUKHLCPFGKVMHR-UHFFFAOYSA-N	399.406	4.796	0	1	GJAF	biogenic
O=C(O)c1cc(Cl)ccc1NC(=O)c1cccc2c1-c1ccccc1C2=O	13677462	YRIPLNTYNKZTIC-UHFFFAOYSA-N	377.783	4.502	0	1	GJAF	
O=C(O)CC/C=C\C[C@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1cccnc1	27748845	QRGOVGVWZVSDMN-WWEAXDJFSA-N	387.863	4.949	0	1	GJAF	
C[C@@H](CN1CC[C@@]2(C)c3ccc(O)cc3C[C@H]1C2(C)C)OCc1ccccc1	101095425	UDESXJATSXUHTE-WYRQLCSISA-N	379.544	4.912	0	1	GJAF	
O=C(C1CCN(c2ncccc2F)CC1)N(CC1CC1)c1ccc(Cl)cc1	169340681	SWNYHKUQQXBZKT-UHFFFAOYSA-N	387.886	4.534	0	1	GJAF	
Cc1cc(C)nc(Oc2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)n1	224776776	NAUDVPBFGXEONQ-UHFFFAOYSA-N	387.418	4.731	0	1	GJAF	
CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(C)C[C@@H]2CN3c2ccccc2)CC1	253656147	TWXXTQVPYDAIBV-AGDMDRQQSA-N	395.635	4.734	0	1	GJAF	
CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)cc1	586940217	XIRRRCHIGRTIDN-AWEZNQCLSA-N	385.533	4.604	0	1	GJAF	
CC(=O)c1ccc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1	586959675	LJRUDYMHTLQKSN-MUUNZHRXSA-N	388.492	4.804	0	1	GJAF	
Clc1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)cc1	587069381	JGIZNMVOFJHNOH-UHFFFAOYSA-N	387.462	4.803	0	1	GJAF	
Clc1ccc(CN2CCC[C@H]2c2nc3cc(Br)cnc3[nH]2)cc1	587074034	PDXVXYIWZPGSJQ-HNNXBMFYSA-N	391.700	4.711	0	1	GJAF	
Fc1c(F)c(F)c(/C=C\c2nc3cc(Br)ncc3[nH]2)c(F)c1F	587132486	QXKIIAVSMMVEMA-UPHRSURJSA-N	390.109	4.586	0	1	GJAF	
COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccc(OC)cc3[nH]2)c1	587147122	HNPJBWKZBMVIJX-UHFFFAOYSA-N	392.386	4.751	0	1	GJAF	
O=C(/C=C\c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)Nc1ccc(F)cc1	587166925	KFFIPVITNUGCTP-SEYXRHQNSA-N	385.398	4.585	0	1	GJAF	
Cc1ccc2c(ccc3nc([C@H]4CCCN4C(=O)Nc4ccc(F)cc4)[nH]c32)n1	587167048	GCWFDFYCMZEKGR-LJQANCHMSA-N	389.434	4.928	0	1	GJAF	
Fc1ccc2[nH]cc(Cc3nc4c(Cl)c(Br)cnc4[nH]3)c2c1	587174027	CKSCITKQDBUEMS-UHFFFAOYSA-N	379.620	4.585	0	1	GJAF	
CCO[C@@H]1C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C12CCCC2	587357121	SWWFMFXPJJBNAZ-DPLHUUCSSA-N	396.458	4.998	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(-c3ccccc3F)nc3sccn13)O2	587386632	VSKQDVDVTOQKAE-KRWDZBQOSA-N	393.443	4.799	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)nc1Cl)CC2=O	587460567	UKPOCVNEMVCPSG-AWEZNQCLSA-N	396.668	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CCc1ccc(O)c(OCC)c1)CC2=O	587482409	TUSULROEXXVMKM-QHCPKHFHSA-N	384.472	4.806	0	1	GJAF	
Cc1cccnc1[C@]1(C(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589607	VXSTWDYSOQHPQX-WMZHIEFXSA-N	375.424	4.609	0	1	GJAF	
CC(C)Oc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587594416	KUZJTIUAQCGCHP-REWPJTCUSA-N	376.408	4.882	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2ccncc2s1	587620412	ZBEHYHHFRZNJPR-WIYYLYMNSA-N	375.405	4.705	0	1	GJAF	
CCOC(=O)C(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cc(F)ccc12	587634096	RXWISTYQUCVPRX-UHFFFAOYSA-N	379.309	4.739	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn(C3CCCCC3)c2)N1	587762712	ZSZVBYGVSRAHMO-BLVKFPJESA-N	392.316	4.914	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(N3CCCC3)c2)N1	587764102	CDJIHLZWSRRVAA-RBZFPXEDSA-N	389.312	4.812	0	1	GJAF	
COc1ccc(C=O)cc1-c1nc2cc(OC(C)C)c(Br)cc2[nH]1	587788101	VYDHCYHAMWGUPP-UHFFFAOYSA-N	389.249	4.601	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccccc1Br	587869333	GYZPPWQMWMYBJL-UHFFFAOYSA-N	389.224	4.539	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](Cc1cccc(OC(F)(F)F)c1)N(C)[C@@H](C)C2	962622807	CHKAWAPFTMUZPL-SCLBCKFNSA-N	395.421	4.763	0	1	GJAF	
CC1(C)C2=C[C@@]3(CC(C)(C)[C@]24CC[C@H]1C4)N[C@H](C(=O)O)Cc1cccc(F)c13	962908971	KIYYUFUQFQMZAY-QVSRMCSOSA-N	383.507	4.803	0	1	GJAF	
CCOC(=O)C[C@@]1(c2ccc(Cl)s2)c2c(F)cccc2C[C@@H]2CCCN21	963111107	REZVGNAWQDFREC-VBKZILBWSA-N	393.911	4.758	0	1	GJAF	
COc1ccc(OC)c(-c2cccc([C@@H](CC(=O)O)c3ncc(C)s3)c2)c1	1772600440	CLHBXWRRIDFLFM-GOSISDBHSA-N	383.469	4.742	0	1	GJAF	
COc1cc(C(=O)c2cccc(-c3c(C)cc(C)cc3C)n2)cc(OC)c1OC	1857546621	ASBAIWRIPFLOME-UHFFFAOYSA-N	391.467	4.931	0	1	GJAF	
CC1=CC[C@H]2[C@@H](C(=O)c3c(O)ncc(-c4ccc(O)cc4)c3O)[C@@H](C)C=C[C@@H]2C1	2356325860	QVTCYRAKOQWKCL-UQWBFEFOSA-N	391.467	4.843	0	1	GJAF	
CC=C1C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]12	2356579488	APJJJQRQXHYHMQ-RCDUEUHRSA-N	390.520	4.910	0	1	GJAF	
CO[C@H](C=C(C)CC[C@H](O)[C@@]1(C)CCC(=O)O1)CC(C)=CCCc1ccoc1	2356655505	FADWJOIQAFPMNE-QNWVGRARSA-N	390.520	4.747	0	1	GJAF	
CCOc1ccc(-c2nc(CN3CCCC[C@@H]3CCn3cccn3)c(C)o2)cc1	12763047	DTEYRIFHHIHDHU-HXUWFJFHSA-N	394.519	4.690	0	3	GJAF	
CN(C(=O)CSc1ccc2ccccc2c1)[C@H]1CCCC[C@H]1N1CCCC1	6010328	UKLNANIHMZCQSZ-FCHUYYIVSA-N	382.573	4.797	0	1	GJAF	
CNc1cccc(CCOc2ccc(C[C@@H](CC(=O)O)c3ccccc3)cc2)n1	13489433	QQEIIOWLNXVJET-FQEVSTJZSA-N	390.483	4.546	0	1	GJAF	
N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)c(C(F)(F)F)c2)cc1	36476155	MHXKWVGYUCUFRR-UHFFFAOYSA-N	382.389	4.608	0	1	GJAF	
CCCCCNc1ncnc2c1nc(CC(C)(C)C)n2CC[C@H]1CCCN1C	82186965	IVZVUOWAXFHCAV-QGZVFWFLSA-N	386.588	4.501	0	1	GJAF	
C[C@@H]1CCCC[C@H]1Oc1cc(Cc2ccccc2)[nH]c(=O)c1Br	95587241	PRACLXQGVHQKOY-CZUORRHYSA-N	376.294	4.686	0	1	GJAF	
O=C(Nc1ccc2ccccc2c1)NC1CCN(C[C@@]23C=C[C@H](CC2)C3)CC1	101111286	ZEMNTOCNSZRROT-KOSHJBKYSA-N	375.516	4.782	0	1	GJAF	
Nc1nc(-c2cc3ccccc3o2)nc2sc(CN3CCC(F)CC3)cc12	140443275	FCGAKHXBRHDRBH-UHFFFAOYSA-N	382.464	4.621	0	1	GJAF	
Clc1ccc2sc(-c3ccccc3)c/c(=N\CCCN3CCOCC3)c2c1	169316304	DLNVDCKNNKFIPH-HIXSDJFHSA-N	398.959	4.845	0	1	GJAF	
C[C@H](c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)n1cc(Cl)cn1	587079062	FUQODDCEIHEFPO-ZCFIWIBFSA-N	393.594	4.803	0	1	GJAF	
Oc1c(Br)ccc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c12	587098030	OWRVWLNWABOOAD-UHFFFAOYSA-N	375.119	4.856	0	1	GJAF	
CCOC(=O)[C@@H]1CCc2nc3c(C)ccc4c3c(c2[C@@H]1C)-c1ccccc1C4=O	587098778	UGPMBAPJCVRKPI-HUUCEWRRSA-N	385.463	4.984	0	1	GJAF	
O=C(CCc1nc2cc(Br)c(F)c(F)c2[nH]1)c1ccc(F)cc1	587163225	ODYWCIRTBZQUBE-UHFFFAOYSA-N	383.167	4.558	0	1	GJAF	
C[C@@H]1CCCCN1C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587342577	FUDZWMBCLHDFFC-AECOYVPUSA-N	383.463	4.523	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC3(CCCCC3)Oc3cc(O)ccc31)O2	587408798	OHHHHXISFXTRDN-QHCPKHFHSA-N	379.456	4.629	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(C[C@@H]3CCCO3)c1C)CC2=O	587470545	KYLWPLHSJVXIMX-AOMKIAJQSA-N	383.488	4.649	0	1	GJAF	
O=C1C[C@H](c2ncc(Br)cc2F)Oc2c1ccc1c2CCCC1	587504007	LRXFGNRWOXARPQ-MRXNPFEDSA-N	376.225	4.569	0	1	GJAF	
Nc1ccc(C2(c3ccc(N)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587507954	DTCMVXLNLOCWHF-UHFFFAOYSA-N	384.479	4.639	0	1	GJAF	
CC(C)(C)OC(=O)N1CCCC[C@H]1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587517910	XALTYSLQGNGDNR-ICSRJNTNSA-N	385.504	4.689	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)c3cccnc23)N1	587737374	FAXILUVUFDLSNA-OVWNDWIMSA-N	389.243	4.899	0	1	GJAF	
CCCC[C@]1(c2cccnc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587775881	ULUHGVBIBFUKQD-ORAYPTAESA-N	377.301	4.951	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@H]2c2cccnc2)N1	587776144	BFRNRWOKRSIQFQ-XFHNUULXSA-N	375.285	4.680	0	1	GJAF	
Cc1ccc(-c2n[nH]cc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)o1	587789947	CBLXBWZFWWDGTP-VVVCHXIZSA-N	390.256	4.503	0	1	GJAF	
CCOc1ccccc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587799061	AASBKQGAFVWBQE-BUXKBTBVSA-N	378.285	4.785	0	1	GJAF	
CCOC(=O)[C@H]1CC[C@H]([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1	587800738	YRSWRKYSHSKWGY-JJFYZRJRSA-N	398.316	4.533	0	1	GJAF	
Cc1c[nH]c2c1[C@@]1(CC(C)(C)C2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587806906	WIPQDDYFTFRKLE-FKIZINRSSA-N	391.328	4.975	0	1	GJAF	
Cc1cccc(C)c1C(=O)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587813417	CHTYRHOTEMZZLV-XIKOKIGWSA-N	376.269	4.663	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]nc2-c2cccs2)N1	587852905	ODPLWGKMKJFJPV-XXFAHNHDSA-N	392.297	4.663	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3cnccc3s2)N1	587860086	ZTXIBRKPCJGBDX-VVVCHXIZSA-N	377.282	4.822	0	1	GJAF	
COc1cc(OC)c([C@H]2NCCc3cc(-c4ccccc4)ccc32)c(OC)c1	962659958	BQHWMSFYYRDTPK-DEOSSOPVSA-N	375.468	4.615	0	1	GJAF	
CCO[C@@H]1OC(=O)C=C1CC[C@@]1(C)[C@@H]2CCC=C(C(=O)OC)[C@@]2(C)CC[C@H]1C	2356455458	UQFDFSRNUBLYNJ-VAHHWWOYSA-N	390.520	4.564	0	1	GJAF	
CCc1nc2c(OCC=C(C)C)cccn2c1N(C)C(=O)c1ccc(OC)cc1	61926344	OVTGWGXRVREAOR-UHFFFAOYSA-N	393.487	4.527	0	3	GJAF	
CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccccc1	774607	KLJKSMGRRIRJHG-KDOFPFPSSA-N	398.890	4.799	0	1	GJAF	
COc1cc([C@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@@H]2C)ccc1O	14641906	XEDYWOVSWKYCOS-BKOMJCAWSA-N	388.460	4.511	0	1	GJAF	endogenous,in-man
COC(=O)c1ccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)cc1	45349953	CPYIDJODUFRGMQ-UHFFFAOYSA-N	397.406	4.612	0	1	GJAF	
CN(C(=O)c1cnc(NCC2CC2)nc1-c1ccc(F)cc1)C1CCCCC1	82139658	QEKSSECKSAQCCG-UHFFFAOYSA-N	382.483	4.509	0	1	GJAF	
C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)N(C)C3CCCCC3)c(-c3ccco3)n2)C1	82142443	CCFIBKNTJWLLAZ-CALCHBBNSA-N	396.535	4.624	0	1	GJAF	
Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2	98208236	AMWZXPSBURRZMG-UHFFFAOYSA-N	390.527	4.884	0	1	GJAF	in-vitro
COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(-c4ccccc4F)cc1)CN32	101026022	LCIIRLMFWOLXDF-PGFQTDRRSA-N	377.459	4.532	0	1	GJAF	
O=C1[C@@H]([C@H](O)c2cccc(Oc3ccccc3)c2)CCCN1Cc1ccccc1	103282675	DSEZNUXTYXMFTI-DNQXCXABSA-N	387.479	4.951	0	1	GJAF	
Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(C(=O)CCC(=O)O)ccc12	205664405	VKGMTJSOJMGKOY-UHFFFAOYSA-N	391.254	4.747	0	1	GJAF	
Cc1ccc(C)c2[nH]c(/C=C\c3cc(Br)c4c(c3)OCCO4)nc12	587000170	GRUPVXBLCBMDPE-WAYWQWQTSA-N	385.261	4.884	0	1	GJAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(Cl)cc2[nH]1	587113580	QAOOBLVIOQXMLW-KRWDZBQOSA-N	381.785	4.635	0	1	GJAF	
O=C(O)c1cc(F)cc2nc(-c3cc(F)ccc3-n3cnc4ccccc43)[nH]c12	587158104	FKRNNFUDHHAHMD-UHFFFAOYSA-N	390.349	4.545	0	1	GJAF	
C[C@H](c1ccc(N(C)C)cc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587195767	MHUVWUIYHADVKR-SNVBAGLBSA-N	384.352	4.830	0	1	GJAF	
Cc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1N	587335625	LXQDBPNFSXKARP-FYYLOGMGSA-N	377.415	4.696	0	1	GJAF	
C[C@]1(C[C@@H]2CCCCC2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587352248	MGSRGALQZNLZAM-PNDGYVOYSA-N	382.431	4.798	0	1	GJAF	
Cc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1O	587356693	QLPLJMVSZKIDDV-GGAORHGYSA-N	378.399	4.820	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(-c3ccc(Br)cc3)no1)O2	587371774	MUGXHIZPDDXAFO-QGZVFWFLSA-N	399.244	4.701	0	1	GJAF	
CC[C@]1(c2ccc(Br)s2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587453571	XJRLFMWUIGPMBK-DIFFPNOSSA-N	379.275	4.572	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CCc1ccc(O)c(OCC)c1)CC2=O	587482403	TUSULROEXXVMKM-HSZRJFAPSA-N	384.472	4.806	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(N)cc1)(c1cccs1)CC2=O	587495057	OUVCGWFYNKJLGH-JOCHJYFZSA-N	379.481	4.897	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccsc2C(=O)c2ccsc21	587496013	QZKMLIWNTAFKBD-NRFANRHFSA-N	396.489	4.921	0	1	GJAF	
COC(=O)CCC[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587526372	STSWMUCVDITGBZ-DEOSSOPVSA-N	378.468	4.769	0	1	GJAF	
CCOC(=O)[C@H](C)[C@@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3	587533193	UXKZOZUIBQOQSZ-RCDICMHDSA-N	384.497	4.687	0	1	GJAF	
Cc1cccc(-c2n[nH]cc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587594410	KSFQGBVWUCMEEP-HYBUGGRVSA-N	398.418	4.794	0	1	GJAF	
CCc1ccc(OC)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587597313	YDXCMJWOWMUNLV-NFBKMPQASA-N	376.408	4.666	0	1	GJAF	
CCOC(=O)C(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cccc(F)c12	587634369	WLJXRQHABJVFBE-UHFFFAOYSA-N	379.309	4.739	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC=C2Br)N1	587677474	APLBCZAWUKNBCP-RFAUZJTJSA-N	389.106	4.780	0	1	GJAF	
CCOc1ccc(F)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587735233	XLEBCTTXVQZUQZ-XTZNXHDOSA-N	382.248	4.750	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCCc3cc(N)ccc32)N1	587744619	HUBWGXAGBWHBFQ-MPBGBICISA-N	389.312	4.675	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2-c2cncnc2)N1	587780079	YHGXEFQSJPAIBA-FKIZINRSSA-N	398.279	4.669	0	1	GJAF	
Cc1cc(-n2c(O)cc(-c3ccccc3Cl)c2O)nn1Cc1ccccc1F	587944276	CCXHRDALVCYXJO-UHFFFAOYSA-N	397.837	4.901	0	1	GJAF	
CN(C)CCOc1ccc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c2c1	587955540	MPZHMPFAVQTAOA-QFIPXVFZSA-N	385.511	4.878	0	1	GJAF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	587962844	KLXOKBREQZVUJI-JGVFFNPUSA-N	375.188	4.502	0	1	GJAF	
C[C@]1(c2ccc(-n3ccnc3)c(F)c2)c2ccsc2CCN1Cc1ccco1	962705254	KSWAZTHIJHDORI-QFIPXVFZSA-N	393.487	4.988	0	1	GJAF	
Oc1ccc2c(c1)[C@H](c1cccc(OCc3ccc(F)cc3Cl)c1)NCC2	963351351	GLCBOHPNTBKKOL-QFIPXVFZSA-N	383.850	4.999	0	1	GJAF	
O=C1[C@@H]2C=CC=C[C@H]2[C@@H](c2cc(F)cc(Cl)c2)N1c1ccc2nc[nH]c2c1	1772623184	XBRHGRZGNNUVTI-MBOZVWFJSA-N	379.822	4.802	0	1	GJAF	
O=C(Nc1nc2cc(-c3ccc(F)c(F)c3)ccc2s1)N1CC[C@@H](F)C1	1772623649	NFYBSNJXECJRCW-GFCCVEGCSA-N	377.391	4.817	0	1	GJAF	
Oc1cccc(CSc2nc(O)nc(SCc3ccc(Cl)cc3)n2)c1	1857570804	JKLGKARUKQMMIA-UHFFFAOYSA-N	391.905	4.521	0	1	GJAF	
COc1cc(OC)cc(-c2cn3c(-c4ccc5c(ccn5C)c4)cnc3cn2)c1	1857619466	LHAGFGIHZGLUJV-UHFFFAOYSA-N	384.439	4.572	0	1	GJAF	
Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl	3814678	XSEGDVOAKVYGFX-UHFFFAOYSA-N	393.842	4.908	0	1	GJAF	
Cc1ccc(C2=Nn3c(nc4sc(-c5ccccc5)cc4c3=O)SC2)cc1	6006835	GGQXULRCXQNTQO-UHFFFAOYSA-N	389.505	4.792	0	1	GJAF	
COc1ccc(-c2c(SCc3ccncc3)oc3cc(O)ccc3c2=O)cc1	13581390	GMFZBGAQKAVZSP-UHFFFAOYSA-N	391.448	4.862	0	1	GJAF	
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1[C@H](C)CCC2	28707883	UTZZCTZPYXLANW-GFCCVEGCSA-N	376.547	4.984	0	1	GJAF	
CN(CCOc1ccc(-c2ccccc2)cc1C(=O)C1CCCCC1)CC(=O)O	28958322	IMUMVNKMMHZVJG-UHFFFAOYSA-N	395.499	4.512	0	1	GJAF	
CCN1CCC[C@@H](Nc2nc(Nc3ccc(Cl)cc3)nc3ccccc23)C1	29205446	KVGFXSOSQBVJDJ-QGZVFWFLSA-N	381.911	4.923	0	1	GJAF	
CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2cccc(OC)c2C1	34801025	RGINBKVNVZEJNN-LJQANCHMSA-N	396.506	4.964	0	1	GJAF	in-vitro
CC1(C)[C@H](c2cccc(Br)n2)[C@@]12C(=O)Nc1ccc(Cl)cc12	34817166	NDHZUYMFCFCLSA-YOEHRIQHSA-N	377.669	4.511	0	1	GJAF	
CNc1nc(NCc2ccc(-c3ccccc3C(=O)OC)cc2)c2ccccc2n1	45254516	YRYOXLMVSKUYKY-UHFFFAOYSA-N	398.466	4.737	0	1	GJAF	
Brc1cccc(Oc2ncnc3ccc(Br)cc23)c1	49031445	GOZJZNCFQLRTEY-UHFFFAOYSA-N	380.039	4.947	0	1	GJAF	
CC(=O)c1ccc2c(ccn2CCCCN2CCN(c3ccc(F)cc3)CC2)c1	72116941	GLQQUGUBVVQXQF-UHFFFAOYSA-N	393.506	4.585	0	1	GJAF	
CCC[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(OC)c1	72118061	RHXBFJZXEIOOMM-INIZCTEOSA-N	377.410	4.912	0	1	GJAF	
CC(=O)N1N=C(c2ccc3ccccc3c2)O[C@@H]1c1ccc(Br)cc1	73200448	RLWGLWVXXQSGFJ-HXUWFJFHSA-N	395.256	4.841	0	1	GJAF	
CCCOCCCNc1ncc(-c2nc(C)c(C)o2)c(-c2cccc(C)c2)n1	82167363	ISPMLINMDRRYEH-UHFFFAOYSA-N	380.492	4.952	0	1	GJAF	
O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)C[C@@H]2c2cccs2)=N1	84669384	XIGFRXVOTOLUQJ-CYBMUJFWSA-N	396.324	4.835	0	1	GJAF	
CCOC(=O)NCCCN1c2ccccc2Sc2cc3ccccc3nc21	96905668	NYVQUQMLKGRTQP-UHFFFAOYSA-N	379.485	4.974	0	1	GJAF	
COC[C@@H](C)NC(=O)c1cc(-c2cncs2)cc(-c2ccc(F)cc2F)c1	113763381	OKVXJJWCNMWFGF-GFCCVEGCSA-N	388.439	4.520	0	1	GJAF	
O=C1CCC[C@@H](c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)CC1	586883528	DWKNRIUIOOIMON-MRVPVSSYSA-N	391.187	4.841	0	1	GJAF	
O=[S@@](Cc1nc2cc(Cl)ncc2[nH]1)C(c1ccccc1)c1ccccc1	586961642	WSVVQXYSNFZADI-SANMLTNESA-N	381.888	4.650	0	1	GJAF	
O=Cc1cccc(-c2ccc(Cl)c(-c3nc4c(S)nc(S)nc4[nH]3)c2)c1	587050809	TYLMVZJCQBAFGZ-UHFFFAOYSA-N	398.900	4.730	0	1	GJAF	
CCOC(=O)Cc1ccc2nc([C@@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c2c1	587069021	HHFAMEUQFHLLPZ-ZDUSSCGKSA-N	384.863	4.698	0	1	GJAF	
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cccc(OC(F)(F)F)c2[nH]1	587080385	PNHRHPQAODYNQC-GFCCVEGCSA-N	394.784	4.839	0	1	GJAF	
CC(C)Oc1ccc2nc(-c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](C)N4)[nH]c2c1	587122722	DBZRKNKYLWNJGD-BMIGLBTASA-N	379.386	4.521	0	1	GJAF	
C[C@@]1(c2cnn(-c3ccccc3F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587506455	SVRLKXLYZKQLSG-QHCPKHFHSA-N	376.431	4.771	0	1	GJAF	
C[C@]1(c2ccc(OCCF)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587558904	YDTOEAKROIFPCM-NFBKMPQASA-N	394.398	4.618	0	1	GJAF	
Cc1cccc2c3c([nH]c12)[C@]1(CC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587587380	GMMAZZZTDNWPHG-CJFMBICVSA-N	397.430	4.985	0	1	GJAF	
CC(=O)Sc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587615611	YVNQROBLEWSUFA-KNQAVFIVSA-N	392.432	4.734	0	1	GJAF	
CC(C)Oc1ncccc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587771400	SCRLETNFSGMYKP-BUXKBTBVSA-N	393.300	4.568	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]nc2C2CCCCC2)N1	587799803	YSBVSZGATYBWMP-NSPYISDASA-N	392.316	4.983	0	1	GJAF	
CCOc1ccc(OCC)c(NC(=S)n2nc3cc2Oc2ccc(F)cc2-3)c1	587876237	MPUCIBCVZRGTFQ-UHFFFAOYSA-N	399.447	4.837	0	1	GJAF	
Cn1cc(-c2cccc(Br)c2-n2c(O)ccc2OC(C)(C)C)cn1	587934089	AWRFJYOZAXNDKI-UHFFFAOYSA-N	390.281	4.523	0	1	GJAF	
Cc1cccc(-n2ncc3c(N4CC[C@@H](c5ccccc5Cl)C4)ncnc32)c1	621477809	NKTBLGLUYHEJLY-MRXNPFEDSA-N	389.890	4.771	0	1	GJAF	
Cc1ccc(F)c([C@]2(C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1Cl	962712802	OHUFKKRDFPXNJA-RDTXWAMCSA-N	385.788	4.697	0	1	GJAF	
CCCOc1ccc([C@@H]2[C@H]3C=CC=C[C@H]3C(=O)N2c2ccc3nc[nH]c3c2)cc1	1772657022	SRGPLNMQUFXDRW-MIZPHKNDSA-N	385.467	4.798	0	1	GJAF	
Cc1cccc(Cl)c1-n1cnc2nc(Nc3ccc(F)cc3)sc2c1=O	1857562248	CJMYOMLJZLRHFV-UHFFFAOYSA-N	386.839	4.687	0	1	GJAF	
CN(C)C(=O)c1ccc(-c2ccnc3[nH]nc(-c4cccc(Cl)c4)c23)cc1	1857600122	OBTYEMCTQRZNQY-UHFFFAOYSA-N	376.847	4.647	0	1	GJAF	
C[C@@H](O)c1ccc2c(-c3cccc(C(N)=S)c3)cn(CC(CF)CF)c2c1	1857615137	ASMYFCOGVTZHSX-CYBMUJFWSA-N	388.483	4.551	0	1	GJAF	
C[C@@H](C(=O)Nc1ccc2c(c1)COC2=O)c1ccc(-c2ccccc2)c(F)c1	1857763801	LXAJCCGHDHNELZ-CQSZACIVSA-N	375.399	4.905	0	1	GJAF	
CC1=C[C@H](CNC2CCOCC2)[C@@H](C(C)C)C[C@H]1Cc1nc2ccccc2n1C	2356309231	NSEXHWYBMBDYDO-TUNNFDKTSA-N	395.591	4.739	0	1	GJAF	
CCCCN(C(=O)CCC(C)C)[C@@H](C(=O)NC1CCCCC1)c1cccnc1	2356814906	CMJDJSOTYWTGJD-JOCHJYFZSA-N	387.568	4.637	0	1	GJAF	
O=C(Cc1cccs1)N[C@@H]1c2ccccc2CC[C@H]1OCc1ccccc1	61959078	CPLPVGSCSXWZNX-FYYLOGMGSA-N	377.509	4.680	0	3	GJAF	
CCCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2cccc(C)c21	28474988	UQVNWCFKVWBFAF-UHFFFAOYSA-N	389.543	4.838	0	1	GJAF	
Cc1cccc(CNC(=O)Oc2cccc(C(=O)c3nc4ccccc4o3)c2)c1	28710781	ICAGHNTVJPKEMX-UHFFFAOYSA-N	386.407	4.656	0	1	GJAF	
Cc1ccc(S(=O)(=O)N2N=C3CCCC[C@H]3[C@@H]2c2ccc(Cl)cc2)cc1	43019342	NDKMHLKLWMXKIY-QUCCMNQESA-N	388.920	4.940	0	1	GJAF	
CCCNC(=O)c1cncc(-c2ccc(CNCCCc3ccccc3)cc2)c1	45168272	ISRBZNHJDQPFAT-UHFFFAOYSA-N	387.527	4.611	0	1	GJAF	
CNC(=O)c1ccccc1Nc1cc(Oc2ccc(OC)cc2)ncc1Cl	73162779	PBOODVLUBNPLLU-UHFFFAOYSA-N	383.835	4.639	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2ccccc2F)n1	82217143	YIQANHRRXGGOMG-QMTMVMCOSA-N	384.499	4.802	0	1	GJAF	
CCCCC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C	84633613	WPCVYQHINPOSJE-UHFFFAOYSA-N	394.475	4.828	0	1	GJAF	
CC(=O)OCCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O	85996807	LXEBVCBNQMHCSK-SFHVURJKSA-N	382.497	4.557	0	1	GJAF	biogenic
Cn1c(=O)c(Sc2ccccn2)c(Sc2ccccn2)c2ccccc21	95771605	GJTOPBBKSXWQMB-UHFFFAOYSA-N	377.494	4.631	0	1	GJAF	
O=C1C[C@@H](c2ccc(O)cc2)Nc2c(Br)cc(Br)cc21	103213475	XPTLQHDXKGLQDG-ZDUSSCGKSA-N	397.066	4.657	0	1	GJAF	
Fc1ccc2[nH]c3c(c2c1)[C@@H]1CC[C@@H](C3)N1CCCN1Cc2ccccc2C1	150000619	MPKSTKAGDZAZCI-CVDCTZTESA-N	375.491	4.775	0	1	GJAF	
COc1cc2cc(c1O)-c1cc(ccc1O)C[C@@H]1OC(C)(C)O[C@H]1CCCC2	238782569	LZZQLUDEKSNUMO-PMACEKPBSA-N	384.472	4.562	0	1	GJAF	
Ic1cccc2nc(CSCc3ccsc3)[nH]c12	587027108	PDHWVMAVSASQPU-UHFFFAOYSA-N	386.283	4.662	0	1	GJAF	
COC(=O)c1ccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1OC	587048579	IRRXBOZQUZSWBO-GHMZBOCLSA-N	391.254	4.936	0	1	GJAF	
FC1(F)Oc2cc3nc(-c4cc5cnccc5nc4C(F)(F)F)[nH]c3cc2O1	587116009	JMULLVGEYNVODQ-UHFFFAOYSA-N	394.259	4.513	0	1	GJAF	
COc1cc2nc([C@@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2cc1Cl	587226787	SQQHQXVLHYDKRQ-INIZCTEOSA-N	379.888	4.981	0	1	GJAF	
N=c1ncc(-c2cccc(-c3nc4ccc(SC(F)(F)F)cc4[nH]3)c2)c[nH]1	587254518	KYVWYRKZYUPPOF-UHFFFAOYSA-N	387.390	4.711	0	1	GJAF	
CC1(C)[C@@]2(N)CC[C@@]1(C)[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587329815	APUSGVQGCILLMR-QVGHQYEOSA-N	395.474	4.557	0	1	GJAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C2=O	587348772	FDONRSRJAVGNCP-IBPUDULPSA-N	394.442	4.654	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c[nH]c3c(C)cc(Br)cc13)O2	587374453	YALZNODTTJKOAJ-KRWDZBQOSA-N	385.261	4.836	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccc(C(=O)O)cc3)s1)O2	587411271	SAYBTDSUIUBINH-KRWDZBQOSA-N	379.437	4.710	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)([C@@H](C)Oc1ccc(Cl)cc1Cl)[C@@H](C2)C3=O	587422290	YAPPOGGOHAAELV-UHMLPPNMSA-N	393.266	4.976	0	1	GJAF	
Cn1c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)nc2cc(Cl)ccc21	587499927	OCFBXGODYPMZKX-JOCHJYFZSA-N	380.875	4.986	0	1	GJAF	
C[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](C)CN1C(=O)OC(C)(C)C	587516864	FOPVSCIKGXYNNV-JOWJHRDDSA-N	399.531	4.935	0	1	GJAF	
COc1cccc(-c2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)on2)c1	587526509	PXSJZMPBRRCYCR-NRFANRHFSA-N	375.424	4.936	0	1	GJAF	
CCOc1ccc2[nH]c(=O)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2c1	587527356	UEKSOYRCXOZWNT-QFIPXVFZSA-N	389.451	4.512	0	1	GJAF	
COc1ccc(CC[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F	587726368	WVZQWQGQPCFSAF-BDJLRTHQSA-N	396.275	4.944	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C	587800663	HJVZFZPXVLJEQK-BUXKBTBVSA-N	378.285	4.919	0	1	GJAF	
C[C@@H]1CCCC[C@H]1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962929224	SNFPSUPJVDOWQU-RUEPJGNKSA-N	381.472	4.651	0	1	GJAF	
O[C@H]1CC[C@H](Nc2ncc(-c3ccnc(C4CC4)c3)c(-c3ccccc3)n2)CC1	1772592849	VSMIUNBJXCLEKD-MXVIHJGJSA-N	386.499	4.798	0	1	GJAF	
O=C(c1ccc(F)cc1)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1	1857539593	KWDVEQBSRZNADP-ZDUSSCGKSA-N	391.368	4.741	0	1	GJAF	
CO[C@@H]1O[C@H](O)[C@@H]2C1=CCC=C(C)C[C@H](OC(C)=O)[C@@H]2[C@@H](C)CCC=C(C)C	2356331298	YQRVRXGVKYSYLV-XTWXUEHJSA-N	392.536	4.521	0	1	GJAF	
CCCCC[C@@H]1C[C@H](CNC)[C@]2(C1)C[C@@H]1[C@H]2[C@H](O)C[C@@]2(C)CCC[C@@]1(O)C2	2356349601	JQSWXBHMCRTKRJ-MDINCCLUSA-N	377.613	4.511	0	1	GJAF	
COC(=O)CCC(=O)OC[C@]12CC[C@H](C)[C@@](C)(CCC(C)=O)[C@H]1CCC=C2C	2356637346	PZMWBBAYOHYAOT-SYMSJMEQSA-N	392.536	4.631	0	1	GJAF	
O=c1nc(-c2ccccc2Cl)c2c([nH]1)/C(=C/c1ccccc1Cl)COC2	5974346	YHENNMQREKSCHP-UKTHLTGXSA-N	385.250	4.815	0	1	GJAF	
CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(N)cc2)n1	13642414	CTWMONZOQPBQSN-UHFFFAOYSA-N	376.243	4.605	0	1	GJAF	
O=C(CCC1CCCCC1)Nc1ccc(O)c(NC(=O)c2ccc(O)cc2)c1	26996359	WGFPGEREYOTKTA-UHFFFAOYSA-N	382.460	4.649	0	1	GJAF	
CCn1c2ccccc2c2cc(NS(=O)(=O)c3cccc(OC)c3)ccc21	35064554	UWTLQJANBBDSDG-UHFFFAOYSA-N	380.469	4.624	0	1	GJAF	
CCC(CC)Oc1c(C)nc(-c2c(OC)cc(Cl)cc2OC)nc1OC	40973065	KYWWMZUBZXRENK-UHFFFAOYSA-N	380.872	4.699	0	1	GJAF	
CCCCNC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12	45392460	FNAWEZUMHMJQKN-CYBMUJFWSA-N	380.332	4.696	0	1	GJAF	
Cc1nc2cnncc2n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl	58538296	ANOUMYXLUIDQNL-UHFFFAOYSA-N	383.238	4.662	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1cccs1)n2CC[C@@H]1CCCN1C	82186628	DCHSYFKPANYYLI-INIZCTEOSA-N	398.580	4.641	0	1	GJAF	
Cc1cc(OCCCCN2C[C@H](C)O[C@H](C)C2)nn1-c1ccc2ccccc2c1	95553868	UGUNJRCCIBWNOS-BGYRXZFFSA-N	393.531	4.602	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2cc(F)cc(F)c2)cc1	101124044	PTFCHFCOVWPZNY-MEHBQSKNSA-N	395.449	4.671	0	1	GJAF	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)o2)C2=C(O)CC(C)(C)CC2=N1	103872600	NQBKCOITAVIKFQ-YCRPNKLZSA-N	399.487	4.755	0	1	GJAF	
COc1cccc(OC)c1-c1cccc([C@@H](CC(=O)O)c2ncc(C)s2)c1	219434740	SUIUYOOVEAPDAA-MRXNPFEDSA-N	383.469	4.742	0	1	GJAF	
CC[C@H]1OCCC[C@H]1c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	586912994	PQMFCTNYIHQYDZ-MWLCHTKSSA-N	393.203	4.897	0	1	GJAF	
Cc1ccc(CSCCc2nc3ccc(Br)c(O)c3[nH]2)cc1	586970694	OETKDANJIFUGSQ-UHFFFAOYSA-N	377.307	4.815	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2c(Cl)cnc(Cl)c2[nH]1)C(C)(C)C	587204393	JGISWCUEXKXUSW-JTQLQIEISA-N	387.311	4.747	0	1	GJAF	
CN(C)CCOc1ccc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2c1	587242217	JLANUSLVVVDSKW-UHFFFAOYSA-N	388.471	4.620	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCNc3ccccc32)[C@@H]1c1ccc(F)cc1	587351844	VKKCDIIPYVPNAV-VWNXMTODSA-N	389.426	4.991	0	1	GJAF	
C[C@]1(c2cccc(C=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587358979	ZEOOABYZKOMSFS-FYYLOGMGSA-N	376.383	4.618	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3ccc(Br)cc3n1C)O2	587374502	YKLMPDRNQKOUQY-SFHVURJKSA-N	385.261	4.538	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1csc(COc4ccc(C)cc4)n1)[C@@H](C2)C3=O	587450966	MKBCAGDTMNUODH-AOMKIAJQSA-N	393.464	4.528	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(F)cc1)(c1ccccc1N)CC2=O	587465237	BJFHJIAELFZFKN-DEOSSOPVSA-N	391.442	4.975	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1cccnc1)(c1cccc(OC)c1)CC2=O	587488021	GGACFHGKSKVEMI-DEOSSOPVSA-N	389.451	4.657	0	1	GJAF	
O=C1C[C@@H](c2cnc3ccc(Br)cn23)Oc2c1ccc1c2CCCC1	587499040	QLYJCGBDJDNCHD-SFHVURJKSA-N	397.272	4.682	0	1	GJAF	
C[C@]1(c2cc(F)nc(N3CCCC3)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587505484	IUWCNPIILZMRLP-HSZRJFAPSA-N	380.463	4.580	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]2[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587518716	NZRARPAYBILDGE-SNSYOQLASA-N	397.515	4.545	0	1	GJAF	
Cc1ccnc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587576144	HWOSYIMFXKLHRJ-QPPBQGQZSA-N	398.418	4.589	0	1	GJAF	
O=C(c1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1)C1CC1	587604032	UDKTWCYAAYJRGC-RDPSFJRHSA-N	386.403	4.688	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1C(=S)Nc1cccc(F)c1	587657920	DQWMALLIKNQATG-UHFFFAOYSA-N	393.418	4.587	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nc(Cl)ccc32)N1	587702748	FEWNGWGDDQKZRY-MLCYQJTMSA-N	395.703	4.751	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccco2)(C(F)(F)F)N1	587709058	HPGNIMHZRHQSCB-RTHLEPHNSA-N	378.163	4.521	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](C)Oc1ccccc1	587861750	CEANUORNDMNXFV-ZDUSSCGKSA-N	390.361	4.685	0	1	GJAF	
COc1cccc(-c2cc(O)cc(-c3nc4cncc(Br)c4[nH]3)c2)c1	587933651	UKUKWABVPAPXCO-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
CCOC(=O)CC[C@]1(c2cccc(Cl)c2)NCCc2cc(C)c(F)cc21	962297166	IVYSLSRSMNZSET-OAQYLSRUSA-N	375.871	4.520	0	1	GJAF	
FC(F)(F)COc1ncccc1[C@@H]1NCCc2cccc(-c3ccccc3)c21	962671284	XCQOSYBVUCDKLJ-FQEVSTJZSA-N	384.401	4.925	0	1	GJAF	
O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](C23CC4CC(CC(C4)C2)C3)N1	962716741	XJXJFMYBEBCXME-VPIMTNRVSA-N	397.412	4.701	0	1	GJAF	
Cc1cccc([C@]2(c3cncc4ccccc34)NCCc3c2c(C(C)C)nn3C)c1	962922943	SOAGPUPGVKYNSO-AREMUKBSSA-N	396.538	4.838	0	1	GJAF	
CC1=C[C@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NC1CCCC1	2356309006	RGCIEBOMAUQHTG-XJUOHMSHSA-N	396.575	4.720	0	1	GJAF	
CCCN(CC1CC1)c1nc(C)nc2c1sc(=O)n2-c1c(C)cc(C)cc1C	28219258	JSQBYUFYESPKCY-UHFFFAOYSA-N	396.560	4.702	0	1	GJAF	
Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3	28646630	HUJCCTOSCFPUOT-HDYLNDSGSA-N	384.523	4.567	0	1	GJAF	
COc1ccc2[nH]c3cc(-c4ccccc4Cl)c4c(c3c2c1)C(=O)NC4=O	34804011	DIONKEXBSHEDSS-UHFFFAOYSA-N	376.799	4.534	0	1	GJAF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC[C@@H]3CCCO3)c2)[nH]1	40935456	FTURNLLJKXQXEL-INIZCTEOSA-N	384.480	4.591	0	1	GJAF	
COc1cccc2c1CCC[C@@H]2CCCN1CCN(C(=O)C2CCCCC2)CC1	45285540	XEPILBQRDLHXAR-HXUWFJFHSA-N	398.591	4.620	0	1	GJAF	
O=C(Nc1ccc(-c2cn(Cc3ccccc3)nn2)cc1)N1Cc2ccccc2C1	167178957	SBNCUFLXQKDHID-UHFFFAOYSA-N	395.466	4.541	0	1	GJAF	
CCOC(=O)C1=C(C)NC(c2ccc(Cl)cc2)=C[C@@H]1c1cccc(OC)c1	169348099	AFNXKZTXBIZKJA-LJQANCHMSA-N	383.875	4.914	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2ccc(F)cc2)cc1	169360387	QXBQXYGCASROIC-NCMWWABGSA-N	377.459	4.532	0	1	GJAF	
O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@@H](c3cccs3)[C@H]12	169690505	OPAODMCTWKLSLB-ROUUACIJSA-N	394.525	4.677	0	1	GJAF	
Oc1c2c(c(O)n1-c1ccc(Br)c(C(F)(F)F)c1)[C@H]1C=C[C@H]2C1	169718619	ZRBYRPXVFACGKJ-YUMQZZPRSA-N	386.167	4.811	0	1	GJAF	
COc1ccc2c(Cl)c([C@@H]3NCCc4cc(OC)c(OC)cc43)sc2c1	204928244	MRUQNTVPNRTIIO-LJQANCHMSA-N	389.904	4.816	0	1	GJAF	
CC1(C)OC(=O)N(C2CC(c3nnc(-c4ccccc4)o3)C2)[C@@H]1c1ccccc1	218052972	GMFHBMQVCNYFGB-CTWPCTMYSA-N	389.455	4.955	0	1	GJAF	
COc1cc([C@@H]2O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@H]2C)ccc1O	238731549	XEDYWOVSWKYCOS-QVEMZERUSA-N	388.460	4.511	0	1	GJAF	endogenous,in-man
COc1cc(C(=O)c2ccn(-c3ccccc3OC(C)C)c2)cc(OC)c1OC	299826604	HERIHLDUIFAIFW-UHFFFAOYSA-N	395.455	4.521	0	1	GJAF	
COc1ccc(OC)c(-c2nnc(NCc3cccc(C(F)(F)F)c3)s2)c1	299860593	GUTKWDTWDZUXDV-UHFFFAOYSA-N	395.406	4.853	0	1	GJAF	
C[C@H](NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccsc1)c1ccc(F)cc1	299888024	ZUCQIMGJDGTLPC-ONTRVFCTSA-N	394.471	4.856	0	1	GJAF	
CC1(C)COc2c(-c3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)cccc21	586911572	ISUYKRMGJCPGBJ-UHFFFAOYSA-N	383.320	4.949	0	1	GJAF	
COc1cc2nc(CSc3nccn3-c3ccc(C)cc3C)[nH]c2cc1C	586966153	HOSBLEMFJNSTMJ-UHFFFAOYSA-N	378.501	4.975	0	1	GJAF	
CC(C)CCOc1ccc(Br)cc1-c1nc2cc(F)cnc2[nH]1	586982171	UAKZGPQUCRVBQR-UHFFFAOYSA-N	378.245	4.951	0	1	GJAF	
CCc1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1	587018693	LAAWALQJJBBIFI-UHFFFAOYSA-N	377.469	4.611	0	1	GJAF	
COc1c(Cl)cc(Cl)c(OC)c1-c1nc2c(F)cnc(Cl)c2[nH]1	587044774	RCMHODQHSJOBJX-UHFFFAOYSA-N	376.602	4.741	0	1	GJAF	
O=C(CCCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1)c1ccc(Cl)cn1	587082338	OPFPVAYCMWEJDY-UHFFFAOYSA-N	385.748	4.975	0	1	GJAF	
FC(F)(F)c1ccc2ncc(-c3nc4ccc(Br)nc4[nH]3)cc2c1	587111230	BIBNDRBKCCQXSH-UHFFFAOYSA-N	393.166	4.954	0	1	GJAF	
Fc1c(F)c(-c2nc3cc(Br)cc(F)c3[nH]2)c(F)c(F)c1S	587133974	GVDWTFPNVIUGAM-UHFFFAOYSA-N	395.150	4.977	0	1	GJAF	
O=C(O)c1ccc(-c2cc(-c3nc4cc5cn[nH]c5cc4[nH]3)ccc2F)cc1F	587138562	MZLFNDAALJFXBZ-UHFFFAOYSA-N	390.349	4.750	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(-c3cccc(NC(=O)c4ccc(F)cc4)c3)nc12	587163370	PABOJEYWWIWMLY-UHFFFAOYSA-N	380.810	4.978	0	1	GJAF	
C[C@]1(c2nc3ccc(SC(F)(F)F)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1	587173232	ACRIRJUQVAJZHH-QGZVFWFLSA-N	396.365	4.942	0	1	GJAF	
N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1	587174881	NFJQZDFCFIIQTK-IBGZPJMESA-N	398.441	4.657	0	1	GJAF	
CC(=O)N[C@H](Cc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)c1ccc(C)cc1	587205912	HNXZKQZKWZPPCH-OAHLLOKOSA-N	395.812	4.963	0	1	GJAF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3c(Br)ccnc3[nH]2)c1	587242105	PCTFOYZQEVMVIY-UHFFFAOYSA-N	387.281	4.762	0	1	GJAF	
Nc1cccc2c1[C@@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587338213	RCEUYYSQKZUDCX-LADGPHEKSA-N	389.426	4.704	0	1	GJAF	
COc1ccc(-c2ccc(O)c([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)cc1	587442308	LCSMUDOZOOIXTK-DVECYGJZSA-N	388.419	4.565	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ncc(C)cc1Br)CC2=O	587459423	WQZCWZDOXFRISG-MRXNPFEDSA-N	376.250	4.517	0	1	GJAF	
O=C(O)c1ccc(-n2cccc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587512999	QWIFTRYFJGOAGD-JOCHJYFZSA-N	387.435	4.761	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCc1c2[nH]c2ccccc12	587590194	RUIMVXTXMMQQQZ-GBXCKJPGSA-N	383.403	4.677	0	1	GJAF	
CCOc1ccccc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592984	BPNQIOGDSXVANE-NZQKXSOJSA-N	376.408	4.668	0	1	GJAF	
COc1cc(C)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1	587601251	RQUHABBAUYMTGO-REWPJTCUSA-N	376.408	4.721	0	1	GJAF	
Cc1cc(C)c2c(c1)OCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587606153	BTFPYCVKHODHDQ-ZJSXRUAMSA-N	388.419	4.649	0	1	GJAF	
COc1cccc2[nH]cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c12	587804080	QYNIMMZWLWUNOK-DGIBIBHMSA-N	389.268	4.702	0	1	GJAF	
CCc1cccc2c1OCC[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587836698	XKILKGIQBXWENX-YUNKPMOVSA-N	390.296	4.711	0	1	GJAF	
COc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1S	587842440	DVYZLIGTXABQPS-XTZNXHDOSA-N	396.325	4.683	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(N(CC)CC)cc1	587870768	QXASLNDMTOACTL-UHFFFAOYSA-N	381.451	4.623	0	1	GJAF	
Clc1c(Br)cnc2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc12	587950101	JTDFGNYAEVMPRM-UHFFFAOYSA-N	396.716	4.859	0	1	GJAF	
COc1ccc(OC(C)=O)cc1[C@@]1(C)c2ccsc2CCN1Cc1ccco1	962709465	NPRLDNZFPJDXOY-JOCHJYFZSA-N	397.496	4.597	0	1	GJAF	
Oc1ccc2c(c1)[C@@](c1cc(F)cc(F)c1)(c1cc(F)c(F)c(F)c1)NCC2	963328456	FXVIUSUCTNLUTK-OAQYLSRUSA-N	391.339	4.525	0	1	GJAF	
CCNc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccc(Cl)c(Cl)c3)ncc12	1772586774	ZHVCVLVDIMAORH-SECBINFHSA-N	393.278	4.579	0	1	GJAF	
Fc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1C(F)(F)F	1857564658	WBFREGCHECSWGK-UHFFFAOYSA-N	390.300	4.658	0	1	GJAF	
CC1(C)CN(NC(=S)Nc2cccc(Cl)c2)c2cc(Cl)ccc2O1	1857567045	HDNDCQHROJTPGA-UHFFFAOYSA-N	382.316	4.872	0	1	GJAF	
O=C(c1ccc(Cl)cc1Cl)[C@](O)(Cn1ccnc1)c1ccc(Cl)cc1	26008178	CJQKTFJEKWXTLH-SFHVURJKSA-N	395.673	4.614	0	1	GJAF	
CCCCN1C[C@H]2CC[C@@H](OCc3ccccc3)[C@@H]1CN2Cc1ccccc1	28712978	BAWRLAUIQOALAY-DSNGMDLFSA-N	378.560	4.721	0	1	GJAF	
CS(=O)(=O)c1cccc(-c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)c1	45322506	CWZANYYSJHMQAR-UHFFFAOYSA-N	392.455	4.694	0	1	GJAF	
CCN(C(=O)c1cc(C)ccc1F)c1ccnc(N[C@@H](C)c2ccccc2)n1	49113340	PMQUJQQHLURFKB-INIZCTEOSA-N	378.451	4.764	0	1	GJAF	
COc1ccc(CNCc2coc(-c3ccc(C(C)(C)C)cc3)n2)c(OC)c1	72183420	BDRQXRNZZRONRU-UHFFFAOYSA-N	380.488	4.946	0	1	GJAF	
CC[C@H](C)Sc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1cccnc1	100703367	HQVSZWNDHZRBQK-NHYWBVRUSA-N	382.489	4.682	0	1	GJAF	
O=C(C1CC1)[C@H](c1ccccc1F)N1C(=O)S/C(=C\c2cccs2)C1=O	103264257	HEHVPUWZEHIONM-IZNAZMGOSA-N	387.457	4.644	0	1	GJAF	
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1F	136018535	KNYZEGFDNOILKJ-UHFFFAOYSA-N	393.861	4.565	0	1	GJAF	
C[C@H]1C[C@H]2[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O	141025785	ABMOMJMLHBABHA-UAXDVBGLSA-N	381.560	4.839	0	1	GJAF	
Nc1nnc(-c2ccc3[nH]cc(-c4cncc(-c5ccccc5Cl)n4)c3c2)o1	145419474	VWNWDNDEKMMIHM-UHFFFAOYSA-N	388.818	4.578	0	1	GJAF	
COc1cc2cc(-c3ccoc3)n(Cc3cccc(C(=O)O)n3)c2cc1Cl	169701328	CLYDIMUKBUEGRQ-UHFFFAOYSA-N	382.803	4.705	0	1	GJAF	
Nc1cnc(-c2ccc(-c3ccccc3CSc3cccnn3)cc2F)cn1	224753563	YPGIAYQEEHHAFQ-UHFFFAOYSA-N	389.459	4.614	0	1	GJAF	
Cc1ccc(NC(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1	261126919	KJXZNNNOBWLOEK-UHFFFAOYSA-N	377.425	4.869	0	1	GJAF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(F)c(Br)c2[nH]1	586964247	VVVRZNQROOQWCN-SNVBAGLBSA-N	397.273	4.512	0	1	GJAF	
Cc1ncsc1-c1c[nH]cc1-c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1	587027529	FNJFJQDTRAVSEJ-UHFFFAOYSA-N	386.484	4.821	0	1	GJAF	
Cc1cnc(Cl)c2nc(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)[nH]c12	587080755	FURDTZMQYOPEST-UHFFFAOYSA-N	395.253	4.950	0	1	GJAF	
CCOC(=O)Cc1c(-c2cccnc2)nc2cccc3c2c1-c1ccccc1C3=O	587105731	GNENOSSONCUOGM-UHFFFAOYSA-N	394.430	4.614	0	1	GJAF	
Cc1c(-c2ccc(OCC(=O)O)cc2)nc2cccc3c2c1-c1ccccc1C3=O	587108212	XFDHIIMGUWUDAW-UHFFFAOYSA-N	395.414	4.885	0	1	GJAF	
Cc1ccc2c(ccc3nc(C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c32)n1	587204837	MGZIWQPQTZWNCC-QGZVFWFLSA-N	382.508	4.901	0	1	GJAF	
C[C@]1(c2ccc(N)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335496	RBFWHFJLZUGXQM-RBBKRZOGSA-N	381.378	4.527	0	1	GJAF	
CC(C)n1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1	587337565	BGMQDRCVSYWYEE-UNMCSNQZSA-N	380.419	4.583	0	1	GJAF	
COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1O	587348256	GUEOMZJYMOAIFV-JTHBVZDNSA-N	394.398	4.520	0	1	GJAF	
Cc1cc2c([nH]1)CCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350591	XIHDFAYHGUZAAQ-GGAORHGYSA-N	377.415	4.759	0	1	GJAF	
C[C@@]1(c2ccc(C(=O)O)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587378641	VZQZYWRUHOAVAX-RXVVDRJESA-N	398.411	4.565	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccc(Cl)cc1)(c1ccccn1)O2	587379846	XUOMNHKMQXPASP-JOCHJYFZSA-N	378.859	4.729	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(F)cc(C(=O)OC(C)(C)C)cc1F)O2	587381821	LUGKZSAQFSHGRU-KRWDZBQOSA-N	389.398	4.517	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(Cc3ccccc3)c3ccccc31)O2	587392739	CPDBNHXTKUYPRD-VWLOTQADSA-N	384.479	4.848	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(OCCC(C)C)c(OC)c1)[C@@H](C2)C3=O	587442652	RPDQVAZQSKCGGL-UUOWRZLLSA-N	396.483	4.792	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](Cc1ccc(Br)cc1)CC2=O	587458315	RRYADVKKEBNNHI-CQSZACIVSA-N	375.262	4.684	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1ccc(C(=O)O)cc1)CC2=O	587472128	YRNIUJKYKGZHBC-OAQYLSRUSA-N	391.423	4.540	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccccc1OC[C@H]1CCCO1)CC2=O	587481262	BCQBUCOXJBTINU-IVZQSRNASA-N	382.456	4.609	0	1	GJAF	
O=C1C[C@H](c2cccc(OCCn3ccnc3)c2)Oc2c1ccc1c2CCCC1	587516037	QLJMSLGCXOTAPM-HSZRJFAPSA-N	388.467	4.547	0	1	GJAF	
CC1(C)CN(c2cccc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2)C1=O	587517620	RAMVJCBZEIWXJP-RUZDIDTESA-N	389.495	4.819	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCC(C(F)(F)F)CC2	587558100	VEYHCOVZRRDMQD-WHROBYLRSA-N	378.346	4.845	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(COc3cccc(OCC(C)C)c3)nc2c1	587566028	QCBHAYSJYYZRJU-UHFFFAOYSA-N	388.851	4.617	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1cc[nH]c1	587591824	XBTGWPRUMMVOSG-ZJSXRUAMSA-N	383.403	4.626	0	1	GJAF	
COc1ccc(Cl)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587694843	IILUEPQTUYBORE-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
CO[C@H](C)c1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587796199	SKOHCNOVWCHTQZ-CLUVUEOHSA-N	378.285	4.919	0	1	GJAF	
COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1C	587805513	GGLASJQPWCQSKP-MGNBDDOMSA-N	394.284	4.537	0	1	GJAF	
CC(C)[C@@H]1C[C@@]2(CCCN(C(=O)c3cccnc3)C2)CO[C@H]1c1ccccc1	618017777	ZSGMSPLJCAFJRX-WPFOTENUSA-N	378.516	4.738	0	1	GJAF	
CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4Cc5snnc5[C@@]4(C)CC[C@@H]32)C1	653697088	JHCNRENEEPISRC-QSAPJCAHSA-N	388.577	4.916	0	1	GJAF	
COc1cc2c(cc1OC)[C@@](Cc1cccc(F)c1)(C(F)(F)F)N(C)[C@H](C)C2	962625658	JPZUCNCWYNDWSF-XCLFUZPHSA-N	397.412	4.720	0	1	GJAF	
Cc1c([C@]2(c3ccccc3)NCCc3nc4ccccn4c32)oc2ccccc12	962992838	ZEDRLUWOVZMQGX-RUZDIDTESA-N	379.463	4.827	0	1	GJAF	
S=C(Nc1cccc(Cl)c1)NC1C[C@H]2CCC[C@H](C1)N2C1CCCC1	1370090	BREACPWXLAMJQV-RTBURBONSA-N	377.985	4.955	0	1	GJAF	
O=C(Nc1cccc(F)c1)c1cc2ccc(O)cc2o/c1=N\c1ccccc1F	1658205	BDJZSFKHCQEFIO-ROMGYVFFSA-N	392.361	4.901	0	1	GJAF	
O=C(Nc1ccccc1)N1CCC2(CC1)CCN(C(=O)Oc1ccccc1)CC2	3955862	ADPBKBWSXISJJW-UHFFFAOYSA-N	393.487	4.596	0	1	GJAF	
CCS(=O)(=O)Nc1cc(C2CCCCC2)cc2c1CCC[C@H]2c1c[nH]cn1	13580202	QFSWDHAWKWSHQS-GOSISDBHSA-N	387.549	4.687	0	1	GJAF	
O=C(O)CC/C=C\C[C@@H]1CO[C@@H](c2ccccc2Cl)O[C@@H]1c1cccnc1	27748826	QRGOVGVWZVSDMN-PSBJTMMRSA-N	387.863	4.949	0	1	GJAF	
O=C1Nc2ccccc2C(c2ccccc2F)=N[C@@H]1Cc1c[nH]c2ccccc12	28235533	MYGYSHBRXCCKPY-JOCHJYFZSA-N	383.426	4.708	0	1	GJAF	
CSc1ccc(-c2ccc(/C=C(\NC(=O)c3ccccc3)C(=O)O)o2)cc1	28523145	SRHGXQAECRMLIC-AQTBWJFISA-N	379.437	4.524	0	1	GJAF	
CS(=O)(=O)Nc1ccc(-c2cc(C(F)F)nn2-c2ccc(Cl)cc2)cc1	29398637	NHLJHJZGXAAQEQ-UHFFFAOYSA-N	397.834	4.502	0	1	GJAF	
O=C1NC(=O)c2c1c(-c1cccc(C(F)(F)F)c1)cc1[nH]c3ccc(O)cc3c21	36472494	XUWUHYWEWARUEH-UHFFFAOYSA-N	396.324	4.596	0	1	GJAF	
O=C(O)C[C@H](O)CCc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1	45285789	XXZWGNHHYJXUFA-JOCHJYFZSA-N	376.452	4.701	0	1	GJAF	
O=C(NCCCc1ccc2nc(CCCCc3ccccc3)oc2c1)C1CC1	49071623	MBQAIRZFQGGTEA-UHFFFAOYSA-N	376.500	4.852	0	1	GJAF	
CCCOCCCNc1ncc(-c2nc(C)c(C)o2)c(-c2ccccc2C)n1	82177079	NODCYEBYVPGJQJ-UHFFFAOYSA-N	380.492	4.952	0	1	GJAF	
CC[C@H](C)Cn1c(-c2cccnc2)nc2c(NCc3ccccc3C)ncnc21	82180233	LKXZQOGCNWYYSF-INIZCTEOSA-N	386.503	4.855	0	1	GJAF	
CCN(C(=O)c1ccccc1OCc1ccccc1Cl)[C@@H]1CCC[C@H](N)C1	96286338	MEZSPRSWKZUORF-ZWKOTPCHSA-N	386.923	4.651	0	1	GJAF	
CN(C)C(=O)Oc1ccccc1OC/C=C/COc1ccc(C(F)(F)F)cc1	103203825	JHHBJVSQGQSITP-AATRIKPKSA-N	395.377	4.780	0	1	GJAF	
COc1cc2sc(-c3c([C@@H]4C[C@@H]4c4ccccc4)n[nH]c3N)nc2cc1F	114399620	NOWPDVBJSWLRTD-VXGBXAGGSA-N	380.448	4.687	0	1	GJAF	
O=S(=O)(c1cccnc1)c1sc2ncccc2c1-c1ccc(Cl)cc1	138707783	FTWXIPSHLYHPMN-UHFFFAOYSA-N	386.885	4.845	0	1	GJAF	
CN(CCCCOc1ccc2c3c(c(=O)oc2c1)CCCC3)Cc1ccccc1	224332175	WSKTVSBIHWPZCM-UHFFFAOYSA-N	391.511	4.963	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@@H]1C[C@H](C(C)C)C=C[C@]1(C)O2	238769882	YGCRQAOHADEOEC-USGALAMMSA-N	386.488	4.681	0	1	GJAF	endogenous,in-man
CN(C(=O)CCc1ccccc1)c1ccc2[nH]c(-c3n[nH]c4ccccc34)cc2n1	299860794	HDEHQZZLFLQSDE-UHFFFAOYSA-N	395.466	4.702	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)[C@H](C(=O)C(F)(F)F)CC4)-c1ccccc1C2=O	586994316	XSWWPNIZCNQYPQ-OAHLLOKOSA-N	381.353	4.916	0	1	GJAF	
Cc1nc(-c2c[nH]cc2-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cs1	587021000	GZPWIMVDEDBUII-UHFFFAOYSA-N	386.484	4.821	0	1	GJAF	
OCc1ccc(F)c(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1	587141198	ZQAARVXYUQQXLA-UHFFFAOYSA-N	389.146	4.643	0	1	GJAF	
COc1cc(-c2nc3ccc(OC)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587143587	KFGOWMXDTCBIAV-UHFFFAOYSA-N	392.386	4.751	0	1	GJAF	
COc1cc2nc(Cc3cccc(-c4ccc(F)cc4OC)c3)[nH]c2cc1OC	587159808	ZTRQIRUIVSEHIF-UHFFFAOYSA-N	392.430	4.986	0	1	GJAF	
CC(C)[C@H](c1nc2cccc(Br)c2[nH]1)N(C)C(=O)OC(C)(C)C	587198054	SACXLGYHJHLFIP-CQSZACIVSA-N	382.302	4.889	0	1	GJAF	
O=C(N[C@@H](c1ccccc1)c1nc2cc(Cl)nc(Cl)c2[nH]1)c1ccccc1	587222180	YTNZCVLHCPNOHT-INIZCTEOSA-N	397.265	4.784	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1nc3ccccc3cc1C(=O)c1ccco1)O2	587395902	VVKRHKAFTIPCRH-OAQYLSRUSA-N	398.418	4.656	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1c(F)c(F)c(F)c(F)c1F)CC2=O	587468524	XZCCFHONBZWWHU-LJQANCHMSA-N	386.316	4.921	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1oc3nc(C)cc(C)c3c1N)CC2=O	587472771	MSWYRLIVMZHIII-QFIPXVFZSA-N	380.444	4.566	0	1	GJAF	
C[C@]1(c2ccc(-n3ccnc3)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587506085	OVYLDMBFSWYYCW-HSZRJFAPSA-N	376.431	4.771	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CC[C@@H]([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587514124	VMDWYVLXOUZUCC-LLGFUMIMSA-N	399.531	4.983	0	1	GJAF	
COc1ccc(-n2ncc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2C)cc1	587516706	DYMUATGHBYMSLK-QHCPKHFHSA-N	388.467	4.775	0	1	GJAF	
Cc1ccc2nc(O)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2c1	587588949	VOYLQDFPHQWGGR-OFNKIYASSA-N	399.402	4.657	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1cccnc1	587589488	XBEMRPCOHGLIMG-RCZVLFRGSA-N	395.414	4.693	0	1	GJAF	
CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC	587596854	PMVJWHDPSZYWDD-OFNKIYASSA-N	392.407	4.502	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCSc1ccccc12	587616742	GJWDRMBNOGBNEJ-SIKLNZKXSA-N	376.433	4.745	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(Br)c2)N1	587681632	QNWHJPVRWIQIGE-FVMDXXJSSA-N	399.101	4.974	0	1	GJAF	
COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1OC	587808800	QSRAXUYNUSEKMR-YPMLDQLKSA-N	394.284	4.537	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=S)Nc1ccc(C)cc1	587869908	UGMVQMSGGWLFFI-UHFFFAOYSA-N	392.406	4.526	0	1	GJAF	
COC(=O)c1cc2[nH]c([C@H](C)c3ccc4cc(OC)ccc4c3)nc2cc1OC	587935885	VZPYVZFJVDWWBV-CYBMUJFWSA-N	390.439	4.672	0	1	GJAF	
C1=CSC(=C2C=CC3(C=C2)c2ccsc2CCN3Cc2cccnc2)N1	963005325	HWBMYZQTJGEYJX-UHFFFAOYSA-N	377.538	4.542	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@](C)(Cc1ccc(OC(C)C)cc1)NCC3	963071091	VSHKFOJXMBPBEG-DEOSSOPVSA-N	376.500	4.634	0	1	GJAF	
CCC[C@@H](C)COc1ccc([C@@H](NC(=O)[C@H](C)c2ccccc2)C(=O)OC)cc1	1772611046	OOSKSCNRPHFQNM-JBYIUTFZSA-N	397.515	4.636	0	1	GJAF	
CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O	1772623549	GCYCCRXDNKENFE-JTSKRJEESA-N	392.499	4.540	0	1	GJAF	
CCCCCCOc1c(O)ccc2c1CN1CCc3cc(OC)c(O)cc3[C@@H]1C2	1772651498	UENAJMHEKJGFHA-FQEVSTJZSA-N	397.515	4.721	0	1	GJAF	
COc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)C=Cc1ccccc1	2356751998	FWOFSGVAIHDXDD-FTBPSBKWSA-N	391.511	4.603	0	1	GJAF	
CC1=C2CC[C@H](C)[C@@H]2C[C@H](C(C)(C)O)[C@@H](OC(=O)C=Cc2ccc(O)cc2)C1	2356756977	JCZVDNPFBZOZIG-JNHSIYEJSA-N	384.516	4.861	0	1	GJAF	
Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4cccc(F)c4)c3)c12	28885260	SMZBUZUEMQBBFQ-UHFFFAOYSA-N	388.446	4.964	0	1	GJAF	
CCN(CC)CCOc1ccc(-c2ccc(OCCN(CC)CC)cc2)cc1	31847901	IKNCWYCEWUAHSW-UHFFFAOYSA-N	384.564	4.795	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	33820910	MHTWSZMOLSUPEI-QPHXPZGSSA-N	386.532	4.814	0	1	GJAF	
CC(C)(C)Oc1c(Cl)cc2c(c1Cl)O[C@H](C(F)(F)F)C(C(=O)O)=C2	66251184	MRIWPBYTIDFBLK-LBPRGKRZSA-N	385.165	4.962	0	1	GJAF	
COc1ccc(/C=C/c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1OC	72141281	FGGWWVOWFBBAQS-FYWRMAATSA-N	398.462	4.632	0	1	GJAF	
O=C(N[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21)c1ccc(Cl)cc1Cl	169349585	IPDDIRKMHXLCKE-MOXGXCLJSA-N	389.326	4.634	0	1	GJAF	
O=C1c2cc(-c3ccc(C(F)F)cc3)ccc2OCCN1Cc1ccccn1	206198249	NVWORUADRUFFIU-UHFFFAOYSA-N	380.394	4.721	0	1	GJAF	
O=C(O)c1cccc2nc(-c3cc(Cl)cc(Cl)c3Br)[nH]c12	586976091	SXRNFSCIFKXMQV-UHFFFAOYSA-N	386.032	4.997	0	1	GJAF	
O=C(Nc1nc(Cc2nc3cc(Cl)cc(F)c3[nH]2)cs1)c1cccs1	587019333	KPBZAROQHHFSGE-UHFFFAOYSA-N	392.868	4.717	0	1	GJAF	
CC[C@H](C)n1cc(Cl)c(-c2nc3c(Cl)ncc(Br)c3[nH]2)n1	587079663	JYXYVKKWAAUATB-LURJTMIESA-N	389.084	4.862	0	1	GJAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3ccc(I)cc3[nH]2)c1F	587150729	DWDIXHVNNQRQBO-MNOVXSKESA-N	396.178	4.717	0	1	GJAF	
O=C1C[C@@]2(Cc3ccc(Br)cc3C2)Oc2c1ccc1c2CCCC1	587496561	IHOMHEMWCMCWLR-NRFANRHFSA-N	383.285	4.831	0	1	GJAF	
C[C@@H](C[C@@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3)C(=O)O	587507322	VVRMQQAUKIFMKQ-PSLXWICFSA-N	382.431	4.676	0	1	GJAF	
COc1ccc2nc(OC)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2c1	587525818	OIPYSOIXNSNKQR-QFIPXVFZSA-N	389.451	4.837	0	1	GJAF	
COc1ccc2c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c2c1	587591348	VKMXIMQRBJTHNW-NZQKXSOJSA-N	387.391	4.585	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(O)c2ccccc12	587609226	NRZNAAWLOMBSFB-QPPBQGQZSA-N	384.387	4.954	0	1	GJAF	
Cc1ccc(O)c(C(=O)c2c(-c3cccc(F)c3)[nH]c3c(C(=O)O)cccc23)c1	587638327	WXEOORJIRVYGHG-UHFFFAOYSA-N	389.382	4.917	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3cc(F)ccc3n2C)N1	587730471	ITSALXHDSRDBQE-DGIBIBHMSA-N	391.259	4.843	0	1	GJAF	
CCn1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C(C)C)n1	587764493	QGWQLYYMMOIISD-BBATYDOGSA-N	380.305	4.552	0	1	GJAF	
CCCC[C@]1(c2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587771767	CWEHPSRCPKOSMC-BFUOFWGJSA-N	377.301	4.951	0	1	GJAF	
COc1ccc(C)cc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587809557	UGCGZOWBYHRPLT-BLVKFPJESA-N	378.285	4.703	0	1	GJAF	
Cc1cc(C)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C(=O)O	587826716	LLJAFLZLNFGSMS-VOJFVSQTSA-N	392.268	4.527	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C2=Cc3ccccc3OC2)N1	587833651	HAMODXBUWSUREL-FKIZINRSSA-N	388.280	4.814	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]([C@H]3CCOC3)C2)N1	587836875	YJGNJMFVMBXYDC-VYGYDYRJSA-N	382.317	4.544	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cc1cccc(F)c1	587860907	JFZXWNMIBAYVGA-UHFFFAOYSA-N	378.325	4.600	0	1	GJAF	
CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1	587928154	WYROUXZDWLIDCW-ZDUSSCGKSA-N	388.851	4.562	0	1	GJAF	
COc1cc(F)c([C@@]2(C)NCCc3cccc(-c4ccccc4)c32)cc1OC	962666594	KSROEDVCKDJXOY-XMMPIXPASA-N	377.459	4.919	0	1	GJAF	
Cc1nnc([C@H](CC(=O)O)c2cccc(-c3ccccc3OC(F)(F)F)c2)o1	1772648274	BATYLQRBMYOACZ-OAHLLOKOSA-N	392.333	4.550	0	1	GJAF	
CCO[C@@H]1OC(=O)C=C1CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)OC)=CCC[C@@H]21	2356455455	UQFDFSRNUBLYNJ-AQPSRAJWSA-N	390.520	4.564	0	1	GJAF	
COC(=O)C1=C(C)CC(C)=C(C(=O)O)[C@@H]1c1ccc(Cl)c(C(F)(F)F)c1	3959447	JDOMQVNOMHIODP-HNNXBMFYSA-N	388.769	4.737	0	1	GJAF	
O=C(NC1CCCCCC1)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1Cl	4894305	AXCWPBZXMYTBTQ-NRFANRHFSA-N	396.918	4.876	0	1	GJAF	
O=C(c1cn(Cc2ccccc2)c2ccccc12)[C@@H]1CS[C@@H](c2cccnc2)N1	13737488	QZIFLPRNTIAPQY-URXFXBBRSA-N	399.519	4.671	0	1	GJAF	
COc1ccc(C(=O)Nc2ccc(-c3cc(N)n(-c4ccc(C)cc4)n3)cc2)cc1	26379936	OWZOJVUTLCPANC-UHFFFAOYSA-N	398.466	4.691	0	1	GJAF	
O[C@H](CCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12	26978749	VDHDMUDOZMDKBK-JOCHJYFZSA-N	387.523	4.655	0	1	GJAF	
CCCCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2ccccc21	28473636	JGJXDSUJUIDWBG-UHFFFAOYSA-N	389.543	4.920	0	1	GJAF	
CCN(CCCCOC(=O)c1ccccc1)[C@H]1CCc2cc(OC)ccc2C1	28766496	LSUQSURQVMRFDU-QFIPXVFZSA-N	381.516	4.512	0	1	GJAF	
Cc1ccc(NC(=O)Nc2ccc(-c3cccc4n[nH]c(N)c34)cc2)cc1F	35323403	OJDNHAXBNCOFRF-UHFFFAOYSA-N	375.407	4.904	0	1	GJAF	
COc1ccc(C)cc1-c1ccc(C(=O)N(CC2CC2)C[C@H]2CCCO2)cc1	40408663	RGOSEYIJURSATN-OAQYLSRUSA-N	379.500	4.702	0	1	GJAF	
CC1(C)CC(=O)c2sc(N3CCOc4ccc(Br)cc43)nc2C1	40891595	KRMSTQATIGSFSK-UHFFFAOYSA-N	393.306	4.591	0	1	GJAF	
O=C(Nc1ccc(C(=O)O)c(O)c1)c1cc2c3c(c1)CCCCC3CCCC2	96907579	KUFCFGLBJSLQCH-UHFFFAOYSA-N	379.456	4.879	0	1	GJAF	
CCN(CC)C(=O)C[C@@H]1c2cc(OC)ccc2-c2c1c1ccccc1n2CCF	96909171	ADKKDJXZPFFDMD-HXUWFJFHSA-N	394.490	4.990	0	1	GJAF	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)o2)C2=C(O)CC(C)(C)CC2=N1	103872594	NQBKCOITAVIKFQ-BTYIYWSLSA-N	399.487	4.755	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1ccc(OC(C)C)cc1	166718388	BNRURYYDNBPFTE-LJQANCHMSA-N	383.488	4.745	0	1	GJAF	
O=C(CNC(=O)Nc1ccc(-c2ccccc2)cc1)N[C@H]1CCCc2ccccc21	200150704	LYTCBCVUFINGKT-QHCPKHFHSA-N	399.494	4.669	0	1	GJAF	
C[C@H]1CCCN1[C@H]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1	299845564	HRBZUPUFDRNIMJ-KKSFZXQISA-N	383.923	4.655	0	1	GJAF	
CCCCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3	473124008	MSTIFULQDPSJMJ-SFHVURJKSA-N	397.515	4.643	0	1	GJAF	
Clc1cncc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12	586984584	HAQXBKRGWXAJHU-MRXNPFEDSA-N	391.700	4.559	0	1	GJAF	
CC[C@@H](C)n1cc(Cl)c(-c2nc3c(Cl)ncc(Br)c3[nH]2)n1	587079665	JYXYVKKWAAUATB-ZCFIWIBFSA-N	389.084	4.862	0	1	GJAF	
Fc1ccc(-c2ccsc2-c2nc3nc(Br)c[nH]c-3n2)cc1	587163108	HKAZNZLHMJMHDE-UHFFFAOYSA-N	375.226	4.602	0	1	GJAF	
COc1ccc(C)cc1NCCCc1nc2cc(C)cc(Br)c2[nH]1	587228371	POROSGDBQBEXCC-UHFFFAOYSA-N	388.309	4.996	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(C=COc3cc(F)ccc32)[C@@H]1c1ccc(F)cc1	587330930	GHRUMCOFQPUSCC-FYYLOGMGSA-N	392.357	4.831	0	1	GJAF	
C[C@@H]1CCCCN1C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587342581	FUDZWMBCLHDFFC-YCASGBEESA-N	383.463	4.523	0	1	GJAF	
CCOc1ccc2cc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c(Cl)nc2c1	587379421	IIDBKOLIUZJJEG-LJQANCHMSA-N	382.847	4.884	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(Cl)c(Br)c1)[C@@H](C2)C3=O	587412880	JZWQMXKNQIPWNW-SGTLLEGYSA-N	393.664	4.774	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](/C(=C\N(C)C)c1ccc(Cl)cc1)CC2=O	587461575	LCPSPDSLKZYBPT-USUABIMMSA-N	385.891	4.935	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCCC(=O)O)(c1cccc(C)c1)CC2=O	587491955	XSKONWBFLJQWKQ-QHCPKHFHSA-N	382.456	4.769	0	1	GJAF	
C[C@]1(c2ccc(F)c(F)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587557845	PBTWDDMUUFQWRG-IIBYNOLFSA-N	386.325	4.687	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)cc2cccnc12	587567276	CQJHAMXHJXBHOV-XXBNENTESA-N	387.366	4.782	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1-c1ccnc2c(C(F)(F)F)cccc12	587651267	GIRGYZBOBLLOLA-UHFFFAOYSA-N	375.737	4.606	0	1	GJAF	
CC(=O)[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587701491	NLPGARNPGFVPRH-YPMLDQLKSA-N	396.687	4.608	0	1	GJAF	
COc1cccc(F)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587716095	DJNDYSPQUTVWON-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnc(C(F)(F)F)c2)N1	587723277	WJIIZPQIDCGQLY-VXJOIVPMSA-N	389.190	4.626	0	1	GJAF	
CC(C)C[C@H](CN(C)C)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587743490	WRNFQVVGYOKDFT-OHNRDTAOSA-N	385.365	4.562	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(C(F)(F)F)cc1	587867973	FRDNOJRCLUBWRA-UHFFFAOYSA-N	387.283	4.981	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)c(SC)cc2OC)N1	962944210	HGAPIMVEKOWXRM-MCMMXHMISA-N	382.529	4.921	0	1	GJAF	
Fc1ccc(N2CCC3(CC2)c2ccsc2CCN3Cc2cccnc2)cc1	963000077	ULAPHPGHGVLVHU-UHFFFAOYSA-N	393.531	4.836	0	1	GJAF	
N[C@H](COCc1ccccc1)c1csc(Nc2ccc(C(F)(F)F)cn2)n1	61904896	TVZNGYCFLIXQRR-CQSZACIVSA-N	394.422	4.517	0	3	GJAF	
Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3[C@@H](C)[C@H]2c2ccco2)cc1	61959020	DFTGMJURXUNZLJ-COPDJQILSA-N	385.529	4.632	0	3	GJAF	
Cc1ccc(C(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1	790305	PERNMGSNUKOHMJ-UHFFFAOYSA-N	386.451	4.581	0	1	GJAF	
CCOC(=O)[C@H](C(C)C)N1C(=O)[C@H](C)S[C@@H]1c1ccc(-c2ccccc2)cc1	26968717	LHUSIXKOKHBCOS-XUEUYAKLSA-N	397.540	4.904	0	1	GJAF	
CC(=O)c1cccc(NC(=O)NC2CCN(CC3=CCCCCCC3)CC2)c1	28708492	AKAXDXMSNRGJRD-UHFFFAOYSA-N	383.536	4.756	0	1	GJAF	
Fc1ccccc1-c1cc(NCc2ccccc2)n2ncc(Br)c2n1	28959111	DCBRAXZJVSSKHB-UHFFFAOYSA-N	397.251	4.910	0	1	GJAF	
O=C(O)CCC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)CCc2ccccc2)[C@@H]2CC[C@H]1O2	29469670	RDLAXLDILGQZHL-KSWYNOKRSA-N	384.516	4.531	0	1	GJAF	
CC(C)(C)c1ccc2oc(N3CCCN(C(=O)CC4CCCC4)CC3)nc2c1	59275254	LZIKAIVCFXVWDZ-UHFFFAOYSA-N	383.536	4.744	0	1	GJAF	
CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(F)cc2)n(C)c2ccccc12	66105111	MZOYEODKTQSMMN-UHFFFAOYSA-N	380.463	4.816	0	1	GJAF	
COc1ccc(Nc2nccc3[nH]c(-c4cc(OC)cc(OC)c4)cc23)cc1	82083929	YLBRZNHHCIQHPK-UHFFFAOYSA-N	375.428	4.999	0	1	GJAF	
c1nc(NC2CCCCCC2)c2nc(-c3ccsc3)n(C[C@H]3CCCO3)c2n1	82190317	YEQCSHBSSGLNCF-QGZVFWFLSA-N	397.548	4.869	0	1	GJAF	
CCc1ccc(-c2csc(N[C@@H](CC(C)C)C(=O)NCC(F)(F)F)n2)cc1	82195334	XVMMVHWFHAXKOY-HNNXBMFYSA-N	399.482	4.878	0	1	GJAF	
Cc1c(-c2nc3c(F)c(F)c(Br)cc3[nH]2)oc2c1[C@H](O)CCC2	586905724	ZYMJZPJTRRKCCV-SECBINFHSA-N	383.192	4.542	0	1	GJAF	
O=S(=O)(/C=C/c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)c1ccccc1	586924529	RLMPQQRLRXFIIY-VOTSOKGWSA-N	386.782	4.680	0	1	GJAF	
Clc1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1	587018933	RIJXUOUQSPDYAQ-UHFFFAOYSA-N	383.860	4.702	0	1	GJAF	
N[C@@H](Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)c1ccccc1Cl	587058639	YESCDRYTGOBGPC-JTQLQIEISA-N	390.743	4.508	0	1	GJAF	
N[C@@H](Cc1ccccc1Cl)c1nc2cc(Br)cc(Cl)c2[nH]1	587059383	QXGISOAHCZIKHV-LBPRGKRZSA-N	385.092	4.875	0	1	GJAF	
Fc1cc(Br)c2[nH]c([C@H]3C=C(c4ccc(Cl)cc4)NO3)nc2c1	587076129	JGVYTLUZLABBIL-CQSZACIVSA-N	394.631	4.735	0	1	GJAF	
C[C@H](c1nc2cc3c(cc2[nH]1)OCO3)n1nc(C(F)F)c(Cl)c1C(F)F	587128965	GNRIMUCHBUNKKK-RXMQYKEDSA-N	390.724	4.626	0	1	GJAF	
Cc1cc(F)c2[nH]c(-c3ccccc3OCC(=O)Nc3ccccc3F)nc2c1	587154150	KVKBFNONRKLPBE-UHFFFAOYSA-N	393.393	4.834	0	1	GJAF	
CC(C)(C)c1cccc(C(=O)c2c(CO)oc3cc(Br)cnc23)c1	587275423	AIGCHWMWJRSFJQ-UHFFFAOYSA-N	388.261	4.611	0	1	GJAF	
C[C@@]1(c2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336736	ZNIFZARKRPSHTJ-CTNGQTDRSA-N	383.806	4.854	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCOc3c1ccc(Cl)c3Cl)O2	587378728	DMHQANZVSPMBEN-IBGZPJMESA-N	378.255	4.917	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(-c3ccco3)oc3ccc(O)cc13)O2	587413567	RYJCHPOROPRMNX-IBGZPJMESA-N	375.380	4.996	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2	587473730	BUOWAOJDEASVHL-HBNMSFMJSA-N	391.511	4.591	0	1	GJAF	
CC[C@@]1(CC(=O)Oc2cccc(OC)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587528080	ZDAPPMSRAUGJAH-DEOSSOPVSA-N	394.467	4.684	0	1	GJAF	
CCC(C)(C)c1ccc(OCc2nc3ccc(S(=O)(=O)CC)cc3[nH]2)cc1	587565738	RMACEEHLZFEPPQ-UHFFFAOYSA-N	386.517	4.623	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(-c2ccccc2)nc1	587590400	ZXSQXQICGRYEOO-NZQKXSOJSA-N	396.402	4.552	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CCCCOc1ccccc1	587596381	OFZOMWCYOALTOL-UNMCSNQZSA-N	390.435	4.972	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccnc2)(C2CCC2)N1	587772690	GBUFGXDSGGFUIA-BUXKBTBVSA-N	375.285	4.561	0	1	GJAF	
CCC(=O)Oc1ccc([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cc1	962694984	CPZBYIYRAUDCCQ-AOMKIAJQSA-N	385.504	4.594	0	1	GJAF	
O=C1CN(Cc2ccco2)[C@H](c2ccccc2)c2cc(Br)ccc2N1	1911581476	AWBGEBPJJOQSSQ-HXUWFJFHSA-N	397.272	4.586	0	1	GJAF	
COc1ccc2c(c1)[C@@H](NC(=O)C(F)(F)F)[C@@H]1CCCC[C@]21c1ccccc1	36381913	DQDOEWOKFVJWQZ-ZVDOUQERSA-N	389.417	4.905	0	3	GJAF	
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)CCCCCc1ccccc1	13475370	WFJCJROZXOJFAE-FQEVSTJZSA-N	385.548	4.745	0	1	GJAF	
Fc1cccc(CN2CCC(COc3c(F)c(F)c(F)c(F)c3F)CC2)c1	13605819	QVXFIDBILOICRM-UHFFFAOYSA-N	389.339	4.812	0	1	GJAF	
O=C(Cc1csc2ccc(Cl)cc12)N1CCCCC[C@@H]1CN1CCCC1	29043078	GRDPMJHIKWJITD-GOSISDBHSA-N	390.980	4.964	0	1	GJAF	
CCN(C)c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1	40976538	PYCNRBNJNCXEMX-UHFFFAOYSA-N	390.409	4.609	0	1	GJAF	
Cc1cc(-c2cccs2)n2nc(-n3nc(C)cc3-c3cccs3)cc2n1	72142709	MLMJNQOBKBADOH-UHFFFAOYSA-N	377.498	4.989	0	1	GJAF	
O=C(N[C@@H](c1ccc2ccccc2c1)C1CCNCC1)c1ccc2cnccc2c1	72179042	FSLOKKWSEZAAGP-RUZDIDTESA-N	395.506	4.859	0	1	GJAF	
CC1(C)CC2=Nc3cc4c(cc3[C@H](c3ccc5c(c3)OCO5)C2=C(O)C1)OCO4	100644497	RNWISTFMMHUEEQ-NRFANRHFSA-N	391.423	4.994	0	1	GJAF	
CC(=O)N1N=C(c2ccc(-c3ccc(F)cc3)o2)O[C@H]1c1ccccc1Cl	103208764	FFYKGEFXDZGYGH-FQEVSTJZSA-N	384.794	4.978	0	1	GJAF	
COC(=O)C1=C(O)/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)N=C1C	103541656	LXJFBEPJHRQZDP-NTEUORMPSA-N	377.318	4.766	0	1	GJAF	
COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cnccc2[nH]1)C1CC1	113497257	WFWYPLJPWQFIDB-HSZRJFAPSA-N	382.479	4.762	0	1	GJAF	
Fc1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1	169329289	FZZGQDRQZRMWAY-UHFFFAOYSA-N	395.503	4.979	0	1	GJAF	
CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC)c1	169340503	YMXPNJJBXVCKAD-UHFFFAOYSA-N	390.439	4.599	0	1	GJAF	
C[C@H](c1ccccc1)[C@H](O)/C=C/[C@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@H]1O2	169363275	VGRCPALIWBYEPM-SGUWUIQOSA-N	384.516	4.702	0	1	GJAF	
CCc1cc(OCCc2nc(-c3ccc(F)cc3)oc2C)ccc1CCC(=O)O	199138018	YFRXOWDDODRUGC-UHFFFAOYSA-N	397.446	4.990	0	1	GJAF	
CCCCC[C@H](O)/C=C/[C@H]1C[C@@H]2O[C@H]([C@@H]1C/C=C\CCCC(=O)O)C2(F)F	207686464	CIYZUODQUHAGKZ-SCVXEUJASA-N	386.479	4.724	0	1	GJAF	in-vitro
C[C@H](c1c(F)cc2ncccc2c1F)n1cnc2ncc(-c3ccccc3)nc21	222095052	HBFPTPFSHAGLLJ-CYBMUJFWSA-N	387.393	4.929	0	1	GJAF	
CC[C@H](NC(=O)c1nccs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1	473107193	HTIDOSLMZDLYIV-HNNXBMFYSA-N	387.896	4.520	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(-c3cc(C(C)C)cc(C(C)C)c3O)[nH]c2c1	586896789	PVNKHIQQAICFTL-UHFFFAOYSA-N	386.517	4.976	0	1	GJAF	
CCCOc1cc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2cc1Br	586903515	PSZLAUYOTBREJN-CXAGYDPISA-N	387.277	4.683	0	1	GJAF	
Fc1cc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c2c(F)c1F	587081570	CKMPJASNRITCSZ-UHFFFAOYSA-N	378.741	4.534	0	1	GJAF	
C=CC(=O)Nc1ccc(-c2nc3cc(Cl)c(OC(F)(F)F)cc3[nH]2)cc1	587243364	CYRPTMNOBMIYFK-UHFFFAOYSA-N	381.741	4.906	0	1	GJAF	
COc1ccc2c(c1)CC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587354605	VHZDNQRWVMJPBU-UPVQGACJSA-N	390.410	4.741	0	1	GJAF	
CCCCCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC	587442997	SJHUBJVHFJUKRX-UZUQRXQVSA-N	382.456	4.762	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1nc(-c4ccc(C)cc4C)cs1)[C@@H](C2)C3=O	587450875	LLXFRDYSQXOUCF-KKSFZXQISA-N	377.465	4.924	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](/C=C/N(C)C)(c1cccc(Cl)c1)CC2=O	587458735	BRWHCURRPISUBB-VDZCTEQFSA-N	385.891	4.934	0	1	GJAF	
COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl	587540681	BJERBMFOXJHYGS-SIKLNZKXSA-N	396.826	4.931	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCC1CC1	587592185	IWAORUGZDZDJBS-QPPBQGQZSA-N	388.419	4.884	0	1	GJAF	
CC[C@@H](C)c1ccc2[nH]c(CC(C)=O)c(CN3C(=O)c4ccccc4C3=O)c2c1	587643226	SDFULMLJDWLEAB-CQSZACIVSA-N	388.467	4.609	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(F)(F)F)cn2)N1	587710159	BYRJBYXVUNOYQN-ANRSDYALSA-N	389.190	4.626	0	1	GJAF	
CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(F)c1	587725897	SREMNBKZBBPYPR-MLCYQJTMSA-N	382.248	4.750	0	1	GJAF	
COc1ccc(/C=C/[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587772093	NKEFNMRRARNTGL-NLJRPCGFSA-N	391.284	4.589	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@@H]2OCc2ccccc2)N1	587807463	COBNIHODFTUMGA-ASUYLVSUSA-N	390.296	4.697	0	1	GJAF	
CCCCO[C@@H]1C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1(C)C	587812985	SSQXKTWXDCBAQP-WILYLXEWSA-N	384.333	4.933	0	1	GJAF	
CC(C)C[C@@H]1CC(=O)C[C@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587820363	ZWZGJHMNAINKNZ-QUJCMNEKSA-N	382.317	4.733	0	1	GJAF	
Cc1cc(C)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C(=O)O	587824949	DVIZJGLUDXBZCZ-ADLMAVQZSA-N	392.268	4.527	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2C(c2ccco2)(c2ccco2)N1	587829413	QTCRMWIBBLZPRQ-LLVKDONJSA-N	376.225	4.600	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c(N)sc3c2CCC3)N1	587856733	XPAQPCIWVCFDLD-YYSFKGJASA-N	395.341	4.518	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)NCc1ccccc1	587863945	UHOYLUAOBQQLPE-UHFFFAOYSA-N	391.418	4.500	0	1	GJAF	
COc1ccc2c(c1)C[C@H](c1nc3ccc(F)c(Br)c3[nH]1)CC2	587936307	BRIYBGLXLHMPEP-LLVKDONJSA-N	375.241	4.746	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c2c1	587955144	GEKBXYOSPDTTFZ-FQEVSTJZSA-N	390.508	4.731	0	1	GJAF	
COC(=O)[C@@]1(c2ccc(Cl)cc2)NCCc2cc(-c3ccccc3)ccc21	962670433	QPSLMMQRSXNDNJ-QHCPKHFHSA-N	377.871	4.569	0	1	GJAF	
CCOC(=O)[C@]1(c2ccc(C)c(C)c2)c2ccsc2CCN1Cc1ccco1	962709371	NAKBIPZUXJVNGZ-QHCPKHFHSA-N	395.524	4.823	0	1	GJAF	
CCOC(=O)c1ncc(Cl)cc1[C@]1(C)N[C@@H](CC)Cc2c1[nH]c1ccccc21	962952036	PQGRNGNGOODNTJ-FPTDNZKUSA-N	397.906	4.581	0	1	GJAF	
C[C@H](CCc1ccccc1)[C@@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962983006	YDUKHYAPSDLKKT-RWTORFTKSA-N	379.834	4.527	0	1	GJAF	
C[C@H](C(=O)O)n1cc([C@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)c2ccccc21	963112475	SWROFAYGRSJJDL-SKDDIYDISA-N	392.474	4.710	0	1	GJAF	
CCc1ccc(COc2ccc(C3CN(Cc4ccccn4)C3)cc2OC)cc1	1857595434	HIFHGMUWQUTHTR-UHFFFAOYSA-N	388.511	4.831	0	1	GJAF	
CC[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccc(Oc2ccccc2)cc1	2356605183	WMZGLBPNDYEISB-HBFSDRIKSA-N	379.504	4.721	0	1	GJAF	
CC(C)n1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)OC3CCCC3)CN(C)[C@H]1C2	27520320	HABYASVSTPZMRU-AGHHOFFYSA-N	380.532	4.668	0	1	GJAF	
CCOC(=O)[C@H](Cc1ccc(Cl)cc1)Nc1nc2ccc(OC)cc2s1	27992382	HUWHZXHWRZIGLK-INIZCTEOSA-N	390.892	4.545	0	1	GJAF	
CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2ccc(F)cc2)C1	82139605	HFPRJZYRMRXZNK-JKSUJKDBSA-N	396.510	4.755	0	1	GJAF	
Cc1cc(Cl)cc2c(=O)oc([C@H]3CC(c4ccc(Cl)cc4)=NO3)nc12	84704560	DMHOMHOFJQDXAF-OAHLLOKOSA-N	375.211	4.669	0	1	GJAF	
O=C(O)CSc1nnc(-c2ccc3ccccc3c2)n1-c1cccc(Cl)c1	96273175	TUADFQJFCVEBHW-UHFFFAOYSA-N	395.871	4.918	0	1	GJAF	
COc1cccc(-c2nccnc2C2CN(c3ccc4cccc(C)c4n3)C2)c1	140101361	MCMYVCNIJZZIFL-UHFFFAOYSA-N	382.467	4.613	0	1	GJAF	
O=C(Nc1cccc2[nH]ccc12)c1cc(N(CC2CC2)C2CCCCC2)ncn1	143531702	ZSGVLLMQEXJKJS-UHFFFAOYSA-N	389.503	4.759	0	1	GJAF	
COc1cc(OC)c2c(=O)c(-c3ccc(OC)c(OCC=C(C)C)c3)coc2c1	215976637	QXVUIAMAXDDBME-UHFFFAOYSA-N	396.439	4.831	0	1	GJAF	
COc1cc(O)c(-c2c(C)cc(OC)c3c(O)cccc23)c2c1C(C)=N[C@@H](C)C2	238749676	GPWAEBFQEPWECQ-ZDUSSCGKSA-N	391.467	4.997	0	1	GJAF	
CCc1ccc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)cc1CC	586879188	LQRKTYDAUYIGJT-UHFFFAOYSA-N	382.407	4.648	0	1	GJAF	
O=C1c2ccccc2-c2cc(CCc3ccc4c(c3)OCO4)nc3ccc(O)c1c23	586990120	DBIZMJKUXIPRTD-UHFFFAOYSA-N	395.414	4.666	0	1	GJAF	
Fc1cnc(Cl)c2[nH]c(-c3csc(=Nc4cccc5ncccc45)[nH]3)nc12	587016967	GHLQQFVRIVJPRN-UHFFFAOYSA-N	396.838	4.588	0	1	GJAF	
CCCOc1cc2nc([C@@H](O)c3ccccc3Cl)[nH]c2cc1Br	587059087	MBXYYTPRDCFXHU-INIZCTEOSA-N	395.684	4.849	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)cc3)nc2n1	587062864	BUDUUODLQDESNX-UHFFFAOYSA-N	393.830	4.644	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(-c3ccccc3)nc3cc(C)ccn13)O2	587394169	RDAWZSWFVFMQLM-FQEVSTJZSA-N	383.451	4.907	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cn(-c3ccc(F)cc3)nc1C)CC2=O	587472825	VSLRZZHFEINCPJ-NRFANRHFSA-N	380.419	4.684	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(Cc2ccccc2)CC[C@H]1C	587474308	GFCRXUNGOOHOFS-MZNJEOGPSA-N	379.500	4.591	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1cc(C)ccc1C)CC2=O	587488494	KBTXCPYYFANCIF-QHCPKHFHSA-N	382.456	4.687	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587511736	NDIPXWZWTZKYHC-OSPHWJPCSA-N	399.531	4.984	0	1	GJAF	
CCO[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H]1Oc1ccccc1	587527269	ZZBPPALFHPMJTG-NHTMILBNSA-N	378.468	4.526	0	1	GJAF	
C[C@]1(c2cc3ccccc3cn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587585661	GLJZNTHTVLGELR-XUZZJYLKSA-N	383.403	4.817	0	1	GJAF	
COc1c(C)cc(C)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587593270	LBPATZZQLMTGAC-HYBUGGRVSA-N	390.435	4.895	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3cccc(F)c23)N1	587738480	OSWCMAZGSGJGFY-DYBLOJMWSA-N	377.232	4.832	0	1	GJAF	
CCc1ccc2c(c1)[C@@]1(CCO2)N[C@H](C)Cc2ccc(F)c(Br)c21	587833647	GZHDHBXMPPIHJV-MPBGBICISA-N	390.296	4.711	0	1	GJAF	
Cc1ccc2c(c1)OCCC[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587836651	WZSHDWSFINYCIC-RBZFPXEDSA-N	390.296	4.847	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc2ccc(Cl)cc2o1	587868532	NZTNHCAUECUMAU-UHFFFAOYSA-N	394.740	4.756	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1Cc1ccc(Br)cc1	587869263	FUKKHFHKGJTDER-UHFFFAOYSA-N	375.241	4.899	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(Br)c(F)c1	587870784	IVSYJSFVDKTTJY-UHFFFAOYSA-N	379.204	4.979	0	1	GJAF	
CCOc1cc(CC(C)=O)c(OCC)n1-c1ccc(O)c(-c2ccccc2)c1	587926165	LQYHIEQYZMYYEY-UHFFFAOYSA-N	379.456	4.779	0	1	GJAF	
O=C(O)c1cccc(Cc2c(-c3ccccc3Cl)nn3cc(Cl)ccc23)n1	1772575261	RGRJKXLHYAGXDB-UHFFFAOYSA-N	398.249	4.992	0	1	GJAF	
COc1ccc(N(C)C(=O)c2cc3cc4ccc(C)cc4nc3o2)c(OC)c1	4906578	GNWJOVYGZHEWSV-UHFFFAOYSA-N	376.412	4.583	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)[C@@H]1C(=O)N2c3ccccc3CCc3cccc1c32	26170915	SBKJAILDPYLYML-HXUWFJFHSA-N	388.854	4.839	0	1	GJAF	
CCCCCCC(=O)N1C[C@@H](C/C=C\CCC(=O)O)[C@@H](c2ccccc2O)C1	27109019	GOAHXSVKIFPWHR-XZZFYQAUSA-N	387.520	4.716	0	1	GJAF	
CCc1c(C)nc(OC)c(NC(=O)C(C)(C)C)c1[C@@H](O)c1cc(C)cc(C)c1	27314906	WMVIOEPEKLPPHB-FQEVSTJZSA-N	384.520	4.644	0	1	GJAF	
Cc1cccc(NC(=S)NC2C[C@@H]3CCC[C@H](C2)N3CCc2ccccc2)c1	36638143	BBNHTXJYVDTECK-NOTZXAQLSA-N	393.600	4.910	0	1	GJAF	
CCN(CC)CC(=O)c1ccc2oc3ccc(C(=O)CN(CC)CC)cc3c2c1	39208141	XANLVOPVOGPWQT-UHFFFAOYSA-N	394.515	4.635	0	1	GJAF	
COc1cc(Nc2cc(Oc3ccc(C)nc3C)ccn2)cc(OC)c1OC	45285625	ZHZJGNQEDNIJJP-UHFFFAOYSA-N	381.432	4.655	0	1	GJAF	
COc1cc(OC)cc(-c2cc3cc(C)cc(Br)c3oc2=O)c1	58582571	PURLVMATZXIIPN-UHFFFAOYSA-N	375.218	4.548	0	1	GJAF	
CC(C)(C)CCN1C[C@H]2[C@@H](NC(=O)c3cc(Cl)cc(Cl)c3)CC[C@H]2C1	66139413	CQYPPZZPYNNPJM-VHSSKADRSA-N	383.363	4.870	0	1	GJAF	
CC(=O)c1cc2c(-c3ccc(N(C)C)cc3)c3c(nc2[nH]1)-c1ccccc1C3=O	72322623	WANWGZTZQXJMJU-UHFFFAOYSA-N	381.435	4.710	0	1	GJAF	
COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCC[C@H](C(F)(F)F)C3)c2c1	73166974	PYMDZQJEBYTAEQ-ZDUSSCGKSA-N	392.425	4.511	0	1	GJAF	
O=C(Nc1ccc(NC(=O)c2ccc(F)cc2F)c(Cl)c1)c1ccccn1	82153848	SKDFGZFJZHTMNM-UHFFFAOYSA-N	387.773	4.518	0	1	GJAF	
O=C1c2cc(Cl)ccc2N(Cc2ccccc2)C(=O)CN1CC1CCCCC1	95559738	PMTCQGRRUHQSFP-UHFFFAOYSA-N	396.918	4.909	0	1	GJAF	
O=C(O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2	95595635	FCELLEPFKIIZKR-UHFFFAOYSA-N	379.362	4.736	0	1	GJAF	
Cc1cc(=O)oc2cc(Oc3ccc(NC(=O)c4cccs4)cn3)ccc12	98082392	RJQSXOPTQDWJAN-UHFFFAOYSA-N	378.409	4.603	0	1	GJAF	
Cc1cccc(O)c1NC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1	166592274	SLCOQWCVAGQVEC-UHFFFAOYSA-N	387.439	4.501	0	1	GJAF	
C[C@@H](C1=CC=C2[C@H]3CC[C@H]4C[C@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C=O	255262181	RDMXTBHNRSLEKA-IVUJLWJZSA-N	384.608	4.892	0	1	GJAF	
O=C(NCC1(c2ccc(F)nc2)CCC(F)(F)CC1)c1ccccc1Cl	473183131	NXQKOLQHNLMNBQ-UHFFFAOYSA-N	382.813	4.751	0	1	GJAF	
CCOC(=O)[C@H]1CC[C@H](C)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586993566	YBPSTKLRXWSVLQ-WFASDCNBSA-N	387.435	4.696	0	1	GJAF	
C[C@@H](c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)n1cc(Cl)cn1	587079061	FUQODDCEIHEFPO-LURJTMIESA-N	393.594	4.803	0	1	GJAF	
COc1ccc(C(=O)c2ccccc2-c2nc3cncc(Cl)c3[nH]2)cc1F	587145528	ZZZFOICBLSEMOT-UHFFFAOYSA-N	381.794	4.657	0	1	GJAF	
Nc1ccc(C(=O)CCc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1	587251203	BTMHVTNQIITBEC-UHFFFAOYSA-N	383.757	4.513	0	1	GJAF	
COc1ccc(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587350383	KGQRTKJGROJDJW-LADGPHEKSA-N	392.426	4.900	0	1	GJAF	
CCOc1cc(Cl)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC	587373382	CWPACGCWMKLWOR-KRWDZBQOSA-N	375.852	4.735	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc3c1CN(C(=O)OC(C)(C)C)C3)O2	587397537	CABKWRVEMXTHSH-HXUWFJFHSA-N	394.471	4.534	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc(N3CCCCC3)ccc1N)CC2=O	587477989	YXMGHOWXZAUHQO-XMMPIXPASA-N	394.515	4.798	0	1	GJAF	
COc1cccc(-c2ncc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cn2)c1	587513051	AIZZMCARCMVCFP-QFIPXVFZSA-N	386.451	4.738	0	1	GJAF	
Cc1ccc(-c2n[nH]cc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587588404	KMWUXBAIMPLQQC-YKSBVNFPSA-N	398.418	4.794	0	1	GJAF	
C[C@]1(CSc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608436	QOEUSKGRUTWKKG-DENIHFKCSA-N	378.449	4.905	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(F)cnc2Cl)N1	587732551	MUVLUAMXKPILLL-BCTVWOGZSA-N	387.655	4.573	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)cc2)(C2CC2)N1	587737601	YNVCQDWVEQZJGO-NSPYISDASA-N	378.260	4.915	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(N)cc2)(C(C)(C)C)N1	587747766	RXQNWCZKPXFSNV-YUNKPMOVSA-N	391.328	4.994	0	1	GJAF	
COc1cccc2c1CCC[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587808650	OCQGLKCRPPFNFD-ODXCJYRJSA-N	390.296	4.711	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(C)(C)Cc3occc32)N1	587835051	UHQXTYAGHHZURJ-JEOXALJRSA-N	378.285	4.931	0	1	GJAF	
CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4ccc(C(F)(F)F)cc4[nH]1)(C3)C2	587951412	UOUKYCWACRSHJS-NFAYLAGKSA-N	378.394	4.735	0	1	GJAF	
Oc1ccc(-c2cc(C[C@]3(O)CC[C@H](Cc4ccc(Cl)cc4)CC3)no2)cn1	1772622466	BSUQWSWGPSJBIV-CIEDQVTBSA-N	398.890	4.802	0	1	GJAF	
Cc1cnc(C)c(Nc2nc([C@H](N)Cc3ccc(C(F)(F)F)cc3)cs2)n1	61903305	CZRATBRYUDZARS-CQSZACIVSA-N	393.438	4.555	0	3	GJAF	
COc1cccc([C@@H]2c3cc4c(cc3N=C3CC(C)(C)CC(=O)[C@H]32)OCO4)c1	17993594	PFCACJPVFGVKCF-YADHBBJMSA-N	377.440	4.647	0	1	GJAF	
COc1ccccc1N1CCN(Cc2cccn2-c2cccc3ccccc23)CC1	28118384	UEGZKGRTGHXQFF-UHFFFAOYSA-N	397.522	4.961	0	1	GJAF	
COc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4[C@@H](C)[C@H]4[C@@H](C2)N(C)CC[C@]314	28523039	CQDVKAKVXRIKJR-CIHSOFSXSA-N	386.495	4.542	0	1	GJAF	
COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)OC(C)(C)C)cc21	29475814	JDZADGCZCNRAGD-UHFFFAOYSA-N	396.443	4.743	0	1	GJAF	
COC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1	35259935	IMTYQPIAPDYUAT-UHFFFAOYSA-N	392.455	4.899	0	1	GJAF	
O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccc(Cl)cc1	36351842	PDLITNIIDBUWNS-UHFFFAOYSA-N	378.903	4.888	0	1	GJAF	
c1ccc2c(NC3CCCCCC3)nc(N3CCC(N4CCCC4)CC3)nc2c1	40860851	YMTWKVMKEKTPAU-UHFFFAOYSA-N	393.579	4.829	0	1	GJAF	
O=C(O)CCN1CCCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1	49785239	IHDPRFYDNMAABP-KRWDZBQOSA-N	389.879	4.840	0	1	GJAF	
C(CCNCc1nnnn1C1CCCCC1)=C(c1ccccc1)c1ccccc1	73165649	VRALBENJIBDBBX-UHFFFAOYSA-N	387.531	4.790	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1ccsc1)n2CCN1CCCCC1	82186457	AOKLJALNBRZQHA-UHFFFAOYSA-N	398.580	4.643	0	1	GJAF	
Cc1cccc(-c2noc([C@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3)n2)c1	84688217	YZHONPYKEFGMKP-ZDUSSCGKSA-N	388.254	4.872	0	1	GJAF	
c1ccc(-c2nnc(-c3ccccn3)nc2N2CC[C@@H](c3ccccc3)C2)cc1	95571167	SEBLNZIJHSYUHP-HXUWFJFHSA-N	379.467	4.595	0	1	GJAF	
CC1(C)[C@H]2C[C@@H](COC(=O)NC(=O)c3ccccc3)[C@]3(C)[C@H]([C@@H]21)C3(Cl)Cl	101913207	TWOCHODVPURRNB-KVMGVCFTSA-N	396.314	4.655	0	1	GJAF	
COP(=O)(OC)[C@@H](OC(=O)COc1cc(C)ccc1Cl)c1ccccc1	103292612	XJQMQNIADWMNND-GOSISDBHSA-N	398.779	4.755	0	1	GJAF	
CN(C)CC1(c2ccc(-c3c(O)ccc4[nH]c(=O)c5sccc5c34)cc2)CC1	165215638	HKBOOGBARMGZRY-UHFFFAOYSA-N	390.508	4.709	0	1	GJAF	
CC(=O)OCC[C@@H](C)CCc1c(C)c(C)cc2c1CC[C@H](OC(C)=O)C2(C)C	238767490	WFMVHLLHFZKMPG-WNSKOXEYSA-N	388.548	4.981	0	1	GJAF	
O[C@H]1C[C@H](c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c2ccccc21	586904270	SKHNZYFEVQYZHS-FZMZJTMJSA-N	397.194	4.913	0	1	GJAF	
Fc1cc2[nH]c(-c3cn(-c4ccc(Cl)cc4)nn3)nc2cc1C(F)(F)F	587075754	KDNGKCUBOKCOFI-UHFFFAOYSA-N	381.720	4.622	0	1	GJAF	
O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1	587109993	ZMGFBXTTWJZTNE-UHFFFAOYSA-N	390.239	4.846	0	1	GJAF	
NC(=O)Nc1ccc(-c2nc3c(C(F)(F)F)cc(Br)cc3[nH]2)cc1	587243233	HCXLOUOWAOLCMS-UHFFFAOYSA-N	399.170	4.502	0	1	GJAF	
CC(C)(C)C(=O)Nc1ccc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cn1	587247919	XUQOCJJCMUMGMY-UHFFFAOYSA-N	380.345	4.767	0	1	GJAF	
CC[C@@]1(c2ccc(F)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335627	OJEGZFLXUOFYQE-IRLDBZIGSA-N	381.378	4.730	0	1	GJAF	
CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587349437	FWNNCGHLQWWYSU-DJEYIWCMSA-N	394.442	4.654	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccc(NC(=O)c4ccc(C)cc4)c1)[C@@H](C2)C3=O	587433944	XODSXXZIYSVCBV-RDPSFJRHSA-N	399.446	4.745	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccc(O)cc1O)CC2=O	587487594	GRMDLSSKISECDH-XMMPIXPASA-N	390.435	4.665	0	1	GJAF	
COc1c(F)cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F	587553444	BBCHINZZJWYNNB-XMSQKQJNSA-N	398.361	4.556	0	1	GJAF	
CC(C)CCn1cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587573996	ACQGETCHRVSSAE-NZQKXSOJSA-N	377.440	4.943	0	1	GJAF	
CCc1ccc(OC)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587597315	YDXCMJWOWMUNLV-OFNKIYASSA-N	376.408	4.666	0	1	GJAF	
CSc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O	587613016	METBNZFVCUUFTB-RXVVDRJESA-N	380.421	4.523	0	1	GJAF	
C[C@@]1([C@H]2C[C@@H]2c2cccs2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587615046	VECOXXRHZGLJAJ-STAGFUQPSA-N	378.449	4.978	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CSCCc1ccccc12	587617228	JIIKCUCESFJYDK-OFNKIYASSA-N	390.460	4.539	0	1	GJAF	
CCCN1C(=O)[C@@](O)(c2c(C)[nH]c3ccc([C@@H](C)CC)cc23)c2ccccc21	587643521	FZTBUHAETDXTPK-OWJWWREXSA-N	376.500	4.982	0	1	GJAF	
Cc1ccc(-c2n[nH]cc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)o1	587789944	CBLXBWZFWWDGTP-HUTHGQBESA-N	390.256	4.503	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3c2[nH]c2ccccc32)N1	587807363	WYNGBFCFYXGKMK-BIBXISHDSA-N	385.280	4.794	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C(C)(C)O)cc2)N1	587827769	QSLNMMGEXABOOX-MPBGBICISA-N	392.312	4.613	0	1	GJAF	
CC(C)c1nc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cs1	587850252	DGUTVMBWQZKICE-DYZYQPBXSA-N	383.330	4.966	0	1	GJAF	
COc1cc(-n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)ccc1Cl	587867460	ZVDXCYXOYZWQDO-UHFFFAOYSA-N	383.757	4.624	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C	587868060	FRMWTEAMESHVHS-DYVFJYSZSA-N	393.409	4.851	0	1	GJAF	
Cc1ccccc1-c1ccc2c(c1)CC[C@H](CN(C)C)[C@@]2(O)c1cccc(O)c1	653818638	LLGIDGFELHHCJD-GJZUVCINSA-N	387.523	4.728	0	1	GJAF	
CCc1cccc2c([C@@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)c(C(C)(C)C)[nH]c12	962904096	NJBNKNMETAGZFS-GHTZIAJQSA-N	394.490	4.855	0	1	GJAF	
CC(C)(C)C(=O)CSc1nc(O)c2sc(=S)n(-c3ccccc3)c2n1	5091889	NOPRZUIJFUGDCA-UHFFFAOYSA-N	391.543	4.624	0	1	GJAF	
CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21	13678323	SFLXJKGPTRJZDT-UHFFFAOYSA-N	392.543	4.890	0	1	GJAF	
CCC[C@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1cccc(C)c1	28823163	JSUIRVYWNCMFRL-HNNXBMFYSA-N	381.925	4.525	0	1	GJAF	
O=C1C[C@H](O)C[C@H](CCc2c(Cl)cc(Cl)cc2Cc2ccccc2)O1	29480407	DHNDRUZIHILXFQ-SJORKVTESA-N	379.283	4.583	0	1	GJAF	
C[C@H]1CN2CCN(Cc3cccc(Cl)c3)C[C@H]2C[C@@]1(C)c1cccc(O)c1	35075217	LTVYTGKUKGQIAM-AMHTUMDSSA-N	384.951	4.530	0	1	GJAF	
CCCN1C(=O)S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C1=O	45356645	GCRJWKLHHKITDW-RGEXLXHISA-N	389.480	4.986	0	1	GJAF	
Cc1ccc(C)c(C(=O)CCCN2CCC(O)(c3cc(C)ccc3C)CC2)c1	64539998	YHNXVNWEANWEHW-UHFFFAOYSA-N	379.544	4.867	0	1	GJAF	
COc1ccccc1N1CCN(Cc2coc(-c3cccc4ccccc34)n2)CC1	72142892	BNRZBKZPLFBSCU-UHFFFAOYSA-N	399.494	4.826	0	1	GJAF	
COc1ccc(SC[C@H](O)CN(Cc2ccccc2)Cc2ccccc2)cc1	84690433	ADKLYUYEOCUFJB-JOCHJYFZSA-N	393.552	4.851	0	1	GJAF	
CCCCn1cc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21	95577701	OOBBRVPUGUGFHT-HRCLSFSHSA-N	398.522	4.885	0	1	GJAF	
O=C(Nc1ccc(F)c(F)c1)Nc1cc(C(F)(F)F)nn1-c1ccccc1	96273826	LETAEGQJLBXJDC-UHFFFAOYSA-N	382.292	4.813	0	1	GJAF	
CCc1c(O)c(=O)ccn1CCCCCCNc1ccnc2cc(Cl)ccc12	96917523	ITATYDYNXYFVJD-UHFFFAOYSA-N	399.922	4.990	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(-c4cccc(F)c4)cc1)CN32	101038464	KKOXQJPACFVBPZ-KIQCCTPWSA-N	377.459	4.532	0	1	GJAF	
O=[N+]([O-])c1ccccc1/C=C/c1cc(Br)c(O)c(Br)c1	139424135	BKLDRZHJVWVURJ-AATRIKPKSA-N	399.038	4.996	0	1	GJAF	
CCOc1cccc(F)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1cnc2ccccc2c1	166887396	VPRUQLQARPYIHN-QRWLVFNGSA-N	378.447	4.882	0	1	GJAF	
CCc1ccc(-c2nc3c(F)cnc(Br)c3[nH]2)cc1Br	586977639	NSJUYNPMCBBOHR-UHFFFAOYSA-N	399.061	4.851	0	1	GJAF	
Cc1ccc(-c2nc3ccc(O)c4c3c(c2CC(=O)O)-c2ccccc2C4=O)cc1	586989977	HFRRBPOGEYQFJI-UHFFFAOYSA-N	395.414	4.754	0	1	GJAF	
Clc1cc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2c(Cl)n1	587017880	RZCIBXLSTAGNPY-UHFFFAOYSA-N	389.267	4.990	0	1	GJAF	
Cc1ccc2nc([C@@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1	587031853	PUQGKEVUQNGCSM-PWDRSIHYSA-N	384.530	4.998	0	1	GJAF	
C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(Br)ncc2[nH]1	587070675	TWLPQPMMRPIJGU-SECBINFHSA-N	378.657	4.750	0	1	GJAF	
COc1cc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2cc1Cl	587115781	ARBGBONIANMACY-UHFFFAOYSA-N	378.741	4.854	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(Cl)ncc4[nH]3)c(F)c2)c1	587147615	VVTBIAJYNMCJIC-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
Fc1ccc(-c2cn3c(Cc4nc5cc6cn[nH]c6cc5[nH]4)csc3n2)cc1	587166270	QBEQBKSCMIBSMV-UHFFFAOYSA-N	388.431	4.545	0	1	GJAF	
C[C@H](N=O)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587338463	QDTRHSJKRGSBGF-NNIZRDCOSA-N	391.398	4.941	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1cc(Cl)ccc1O)O2	587378763	PNASLLMNEHLGLT-QFIPXVFZSA-N	379.843	4.845	0	1	GJAF	
COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(OCc2ccccc2)c1	587399928	NPEYXCSPXUEGHF-HSZRJFAPSA-N	389.451	4.871	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(C)nn(CC(C)C)c1Cl)CC2=O	587459538	CYSFOAKDHCLMOS-KRWDZBQOSA-N	376.884	4.866	0	1	GJAF	
CCOC(=O)[C@]1(c2cccc(Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587502534	SAFDHYUXCVLLFR-JOCHJYFZSA-N	384.859	4.643	0	1	GJAF	
C[C@@]1(CCCCCCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602255	HFKUJEFHDMJSNZ-KNQAVFIVSA-N	384.428	4.538	0	1	GJAF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)Nc1ncccn1	587625272	FHQBDGHMXWEBLE-UHFFFAOYSA-N	388.271	4.556	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(C)(C)Br)N1	587670078	IAXVRFHKQHFOMW-CLAHSXSESA-N	379.111	4.511	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)cc3c2OCC3)N1	587698364	NYNLVBFNEJMWOB-XLFHBGCDSA-N	396.687	4.800	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnc(Cl)c2Cl)N1	587706638	RIVPYCHSMZEWQR-WJWGPLDTSA-N	390.083	4.914	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(F)c1	587725896	SREMNBKZBBPYPR-MGNBDDOMSA-N	382.248	4.750	0	1	GJAF	
CCC[C@@]1(c2ncccc2C)N[C@H](C)Cc2cc(Br)c(F)cc21	587773944	SQIKUYZWOQKTPI-BFUOFWGJSA-N	377.301	4.870	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cnc3ccoc3c2)N1	587777581	BAPJYXILPDTVAO-MLCYQJTMSA-N	375.241	4.527	0	1	GJAF	
COc1cccc2c1CC[C@@]1(C2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587808051	NDQHKUIKOAAUCR-YUNKPMOVSA-N	390.296	4.515	0	1	GJAF	
Cc1c(F)ccc2c1[C@@](c1ccccc1F)([C@H]1CC[C@H](C(=O)O)CC1)NCC2	962093336	PWEMAOWHXHUTLK-QQMNAOGKSA-N	385.454	4.554	0	1	GJAF	
CCCC[C@]1(c2cccs2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962657521	BWITYNMUCUDXQR-PKTZIBPZSA-N	394.540	4.829	0	1	GJAF	
O=C([C@H]1Cc2ccccc2[C@H](c2c(F)ccc(Cl)c2Cl)N1)C(F)(F)F	962732066	WJYZGSJLQCTKMT-IUODEOHRSA-N	392.179	4.868	0	1	GJAF	
O=C(NCc1cccc2ccccc12)[C@@H]1CCCN(c2nc3ccccc3o2)C1	201461484	WXYFUTZXCKXERG-LJQANCHMSA-N	385.467	4.514	0	3	GJAF	
CCOC(=O)c1cnc2ccc(OCC)cc2c1Nc1cc(OC)ccc1OC	2493633	VXNCXMOIRWYPNS-UHFFFAOYSA-N	396.443	4.571	0	1	GJAF	
COc1ccccc1Nc1ncc(C(=O)N2CCC[C@@H](C)C2)c2ccccc12	4760811	ZVKWYXGZWWPOMZ-MRXNPFEDSA-N	375.472	4.859	0	1	GJAF	
Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1	6818475	LOQNUBSFUPCIAL-UHFFFAOYSA-N	391.490	4.524	0	1	GJAF	
C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCCN2C(=O)C(F)(F)F	26969938	KAIIHWJRRCUXFV-DGNOAVAJSA-N	387.486	4.533	0	1	GJAF	
CC(=O)O[C@@H]1CCCN1[C@@H]1CCCC[C@H]1OCCc1cccc2ccccc12	28653820	UZGCTDVWEPBDBU-WXFUMESZSA-N	381.516	4.695	0	1	GJAF	
COCCn1c(C2CCCCC2)nc2c(NCCCc3ccccc3)ncnc21	82179914	KAIXGBVHJBECLR-UHFFFAOYSA-N	393.535	4.565	0	1	GJAF	
CC[C@H](C)Cn1c(-c2cccnc2)nc2c(NCc3ccc(F)cc3)ncnc21	82185636	HMUGQUDCWRPIMM-HNNXBMFYSA-N	390.466	4.686	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1ccncc1	100704375	BDMSASUEUACZBT-AWEZNQCLSA-N	382.489	4.539	0	1	GJAF	
COC(=O)C1=C(C)N=C2C[C@H](C)CC(=O)[C@H]2[C@@H]1c1ccc(-c2ccccc2)cc1	169728326	AYYPLSZKGYXRJW-XXEARWCOSA-N	387.479	4.954	0	1	GJAF	
CC(C)Nc1nnc(-c2ccc3[nH]cc(-c4ncc(F)c(C5CC5)n4)c3c2)o1	221734740	DRZARKMSKHYBNU-UHFFFAOYSA-N	378.411	4.512	0	1	GJAF	
O=C1O/C(=C\c2nc3cc(Br)cc(Cl)c3[nH]2)c2ccccc21	586905878	FSJBFLQXBRINLC-QPEQYQDCSA-N	375.609	4.647	0	1	GJAF	
COc1cc2nc(COc3ccc(Br)cc3C)[nH]c2cc1Cl	586980728	FJNLAUIGTRBFPT-UHFFFAOYSA-N	381.657	4.875	0	1	GJAF	
FC(F)(F)c1cccc2nc(CCNc3ccc(Br)cc3)[nH]c12	586996282	UKMTVWGJUNFUBC-UHFFFAOYSA-N	384.199	4.999	0	1	GJAF	
CCCOc1cc2nc(Cc3sc(C)nc3C)[nH]c2cc1Br	587011093	CJSRXJKSDOVDTM-UHFFFAOYSA-N	380.311	4.778	0	1	GJAF	
FC(F)(F)CSc1cc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)ccn1	587091036	FNQJIKJDBANPEP-UHFFFAOYSA-N	379.194	4.981	0	1	GJAF	
O=C(CSCc1nc2cccc(F)c2[nH]1)Nc1ccc(C(F)(F)F)cc1	587114195	QHOKWNVRLKKOQF-UHFFFAOYSA-N	383.370	4.593	0	1	GJAF	
CC(C)(C)c1ccc2nc(-c3nnn(-c4ccc(F)cc4)c3C3CC3)[nH]c2n1	587168698	MOYQHALQRCSGJH-UHFFFAOYSA-N	376.439	4.520	0	1	GJAF	
C[C@]1(c2nc3c(s2)CCC3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587371900	GTGXOMRPVNHFQL-KNQAVFIVSA-N	395.455	4.751	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cccc(NC(=O)OC(C)(C)C)c1)[C@@H](C2)C3=O	587431504	GIWWSLCLYGGOTO-SBUREZEXSA-N	395.455	4.705	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ncc(C)cc1Br)CC2=O	587459421	WQZCWZDOXFRISG-INIZCTEOSA-N	376.250	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Oc3cnccn3)cc1)CC2=O	587489987	NTTYMPWWXXNKOE-HXUWFJFHSA-N	376.412	4.634	0	1	GJAF	
O=C(O)c1ccc2c(c1)CCCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587530895	WKJBDEBDNKDPCJ-XMMPIXPASA-N	376.452	4.851	0	1	GJAF	
CC[C@]1(c2ccnc(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587551413	FDNXFKFCCYUAEI-GHTZIAJQSA-N	381.815	4.708	0	1	GJAF	
Cc1nc2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2o1	587588561	SYDXMNMRTYCWDO-WMZHIEFXSA-N	387.391	4.719	0	1	GJAF	
COc1cc(C)ccc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589780	AFYWFRLLLVFCPQ-OFNKIYASSA-N	376.408	4.586	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnc(Cl)c2Cl)N1	587704179	IJCPHMPJYSPACT-JKYUHCHBSA-N	390.083	4.914	0	1	GJAF	
CCCCCn1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n1	587766756	WZBSMAASMBTNBR-XIKOKIGWSA-N	380.305	4.599	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]nc2-c2ccccc2)N1	587795229	NUCSMEHVDXEDKK-NSPYISDASA-N	386.268	4.602	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc3cccc(O)c3o2)N1	587828932	PBEWTOREUZBITH-GIGQVBGESA-N	390.252	4.838	0	1	GJAF	
Cc1ccc(C)c2c1OCC[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587837072	ZEEFXONTOHEOPY-ZUOKHONESA-N	390.296	4.765	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H](O)c1ccccc1	587859322	VZBFVHMHOZUIGT-SFHVURJKSA-N	391.254	4.629	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(Cl)cc1O	587860700	DIISURAHICFPQX-UHFFFAOYSA-N	396.752	4.625	0	1	GJAF	
Cc1ccccc1-c1ccc(Cc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1	587958679	FUVCOVVAGNGBPW-UHFFFAOYSA-N	396.538	4.881	0	1	GJAF	
O=C(O)[C@]1(Cc2cc3ccccc3o2)c2ccsc2CCN1Cc1ccco1	962713101	SVNLTUARFBGKFB-QFIPXVFZSA-N	393.464	4.668	0	1	GJAF	
Cc1ccccc1[C@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962953477	ITHFGZCOPBWNFH-FQEVSTJZSA-N	375.434	4.929	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CSc2nc(C)cc(C)n2)(C2CC2)N1	962957999	ZSDZRQIODKUJAV-HXOBKFHXSA-N	392.572	4.897	0	1	GJAF	
NC(=O)c1ccc(-c2cc(-c3ccccc3Oc3ccccc3)cnc2N)cc1	1857534032	IOJSTDGOVRBLGZ-UHFFFAOYSA-N	381.435	4.889	0	1	GJAF	
Cc1coc2c1[C@H](OC(=O)C=Cc1ccccc1)[C@@]1(C)[C@H](C(=O)CC[C@H]1C)[C@@H]2O	2356733808	YDWVADWQXORGQY-LEUNEKCPSA-N	394.467	4.554	0	1	GJAF	
C=Cc1ccc(Cn2c(C(=O)OC)c(NC(C)=O)c3c(C)c(C)sc32)cc1	6750528	ZFSCALGONYRYFU-UHFFFAOYSA-N	382.485	4.756	0	1	GJAF	
Cc1ccccc1-c1nc(CCC(C)C)c(C(=O)Nc2cccc(C(=O)O)c2)[nH]1	13674692	LGPXHVTVZHICSD-UHFFFAOYSA-N	391.471	4.924	0	1	GJAF	
COc1ccc(N(C)c2nc(Nc3ccccc3C)[n+](C)c3ccccc23)cc1	26661943	QZTIRVRSXPADLI-UHFFFAOYSA-O	385.491	4.888	0	1	GJAF	
C[C@H]1CN([C@H]2CCC[C@](O)(c3ccccc3)C2)CC[C@@]1(C)c1cccc(O)c1	36215793	JQHYOROXOLVDNO-XAHYKELJSA-N	379.544	4.822	0	1	GJAF	
COc1cccc(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(Cl)cc32)c1	40893901	OJCOLKJICCFGPV-INIZCTEOSA-N	376.909	4.937	0	1	GJAF	
CCOC(=O)c1cnc2c(OC)cc(OC)c(Cl)c2c1Nc1ccccc1	45189513	HAIHZFQBOLRQSC-UHFFFAOYSA-N	386.835	4.826	0	1	GJAF	
O=C(CSCc1ccccc1)N1CCN(c2ccc(Cl)cc2Cl)CC1	64559262	AYEDEXXTWFFYKY-UHFFFAOYSA-N	395.355	4.575	0	1	GJAF	
N=C(N)C1(C(=O)NCCCCCCCCCCOCC2CCCCC2)CC1	71319032	DCHHZPQOGYUREG-UHFFFAOYSA-N	379.589	4.536	0	1	GJAF	
c1ccc(-c2nc3c(NC4CCCCCC4)ncnc3n2C[C@@H]2CCCO2)cc1	82187643	NXAQCVBYUDAFDN-IBGZPJMESA-N	391.519	4.807	0	1	GJAF	
C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1	95602594	NYEVDPSLRFLBRX-ZDUSSCGKSA-N	393.830	4.949	0	1	GJAF	
CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)SCCOC)[C@H]1CC	100038023	UPBZNJWOOZUKLW-WFOVFMPGSA-N	389.517	4.611	0	1	GJAF	
CN1[C@@H]2CC[C@@H]1CC(N(CCc1ccccc1)C(=O)c1ccc(Cl)cc1)C2	100539074	MSHNSTAMQKEEQA-NHCUHLMSSA-N	382.935	4.650	0	1	GJAF	
Cc1cccc([C@H](CC(=O)O)NC(=O)c2cccc(-c3ccccc3Cl)n2)c1	203335849	HCWJOPOGHLPLHV-FQEVSTJZSA-N	394.858	4.656	0	1	GJAF	
C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1	205429146	BGIKDGQEXRBMBP-LBPRGKRZSA-N	391.402	4.869	0	1	GJAF	
CC(C)CCOc1cc2nc([C@H]3CC(=O)OC3(C)C)[nH]c2cc1Br	586906780	QUPXFURKXDSUHA-LLVKDONJSA-N	395.297	4.559	0	1	GJAF	
N[C@H](N=O)c1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc2c1	587064348	JLEBHRQJKFIDJF-GOSISDBHSA-N	382.807	4.779	0	1	GJAF	
CCCOc1cc2nc(Cc3ccc(OC)cc3F)[nH]c2cc1Br	587149314	QLSXUWVZORWNOV-UHFFFAOYSA-N	393.256	4.853	0	1	GJAF	
C[C@@]1(CCN2CCCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587342932	HZBXSVCJZWPGDH-GGAORHGYSA-N	383.463	4.525	0	1	GJAF	
COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC(=O)OC(C)(C)C	587398286	DTZFCSHRGIMZOF-SFHVURJKSA-N	399.443	4.606	0	1	GJAF	
CCC[C@]1(c2ccc(N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587581382	WESGHCFOJWNKPD-NZQKXSOJSA-N	375.424	4.632	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCC[C@@H]2c1ccccn1	587587933	OQLFTUGNFSEWOI-QATBIIFWSA-N	387.435	4.845	0	1	GJAF	
CCOc1cc(F)ccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587727844	PNEHDRUJBCMVNN-MGNBDDOMSA-N	382.248	4.750	0	1	GJAF	
COc1cc(OC)c2[nH]c(-c3cccc(-c4ccc(OC)c(O)c4)c3)nc2c1	587786175	JHWBGRTXMXIBSW-UHFFFAOYSA-N	376.412	4.628	0	1	GJAF	
CCc1cc(OC)ccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587806747	IUOUHEBYABKDJZ-WLRWDXFRSA-N	378.285	4.783	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(-c3ccco3)s2)N1	587853288	MGAABOABCKXPAQ-JDNHERCYSA-N	393.281	4.928	0	1	GJAF	
CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2c(C)c(Br)cnc2[nH]1	587926116	HPZZQRJCCTZTKU-LBPRGKRZSA-N	390.281	4.588	0	1	GJAF	
CC(C)(C)c1cc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)no1	621476149	VGZJENBNEASNNZ-UHFFFAOYSA-N	393.274	4.776	0	1	GJAF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@H]2c1c(Cl)nc2ccccn12	962694733	DZKJFGSVPMFGRS-FZKQIMNGSA-N	387.911	4.580	0	1	GJAF	
CC=C(C)c1cc(O)c(C)c(O)c1Oc1cc(O)c(Cl)c(C)c1C(=O)O	2356865874	VLNUYJUOTGDBOM-UHFFFAOYSA-N	378.808	4.987	0	1	GJAF	
CCC(CC)C[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@]1(O)CC	261186683	XQDQBYIIIBVIBX-XQFWAAQXSA-N	375.553	4.590	0	3	GJAF	
CCOc1cc(Cl)c([C@H](C)NC(=O)c2cccc(OC)c2)cc1OCC	668052	ZWACZQHGJUMQPG-ZDUSSCGKSA-N	377.868	4.637	0	1	GJAF	
CC[C@@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1cccc2ccccc12	775712	HGIKJKRENSAPEC-DNVCBOLYSA-N	394.515	4.929	0	1	GJAF	
C[C@H](C1=CC=C2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C)N(C)C=O	6442837	RDMXTBHNRSLEKA-QLWVPMSBSA-N	384.608	4.892	0	1	GJAF	
Oc1cc(NCCCNCc2ccc(Cl)cc2Cl)nc2ccccc12	13487757	KDZANJULSATPQT-UHFFFAOYSA-N	376.287	4.839	0	1	GJAF	
Cc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)nc1	13610237	WWDXVOFHKJTAKM-UHFFFAOYSA-N	397.482	4.829	0	1	GJAF	
O=C1[C@@H](SCCc2ccccc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1	27853303	HCAGNDUWRWEITK-YADHBBJMSA-N	393.483	4.964	0	1	GJAF	
C[C@](CO)(CCCOCCCC[C@@](C)(CO)c1ccccc1)c1ccccc1	28459712	SGKZCVICEDUAGP-LOSJGSFVSA-N	384.560	4.854	0	1	GJAF	
COc1cc(OC)c2c(=O)cc(/C=C/c3ccc(OCC4CC4)cc3)oc2c1	43067704	VLUSCEXKMVMFIF-JXMROGBWSA-N	378.424	4.769	0	1	GJAF	
Cc1cccc(Nc2nccc(NC[C@H](O)c3ccc(C(F)(F)F)cc3)n2)c1	45339079	JSJLEFOBENIVIQ-KRWDZBQOSA-N	388.393	4.693	0	1	GJAF	
Cc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)N(C)C)ccc3n2C[C@@H](C)O)c1	66104144	DSFRUNSNUAICKP-GOSISDBHSA-N	392.543	4.672	0	1	GJAF	
COc1cc(/C(=C/c2ccc(Cl)c(Cl)c2)[C@H](C)O)cc(OC)c1OC	71316982	LRJRAUKAAHHQOI-NGPAHMQLSA-N	383.271	4.941	0	1	GJAF	
COc1ccc(-c2nc(CNCc3ccccc3OC(F)(F)F)co2)cc1	72185000	VEUSYAPUUDCFRN-UHFFFAOYSA-N	378.350	4.539	0	1	GJAF	
COc1ccccc1[C@H](O)c1nnc(Nc2cc(C(F)(F)F)ccc2F)s1	82078115	TXLRKYYMGCLWIQ-AWEZNQCLSA-N	399.369	4.530	0	1	GJAF	
COCCNc1ncc(-c2nc3ccccc3s2)c(-c2ccc(F)cc2)n1	82165029	HAFQEMRGNRRLTR-UHFFFAOYSA-N	380.448	4.618	0	1	GJAF	
Cc1cc(Cl)ccc1-c1ccc(C(=O)Nc2ccc(N3CCNCC3)cc2)o1	84587309	JBPZEDJNSIAVPF-UHFFFAOYSA-N	395.890	4.570	0	1	GJAF	
CCOc1ccc(/C(=C2\C(=O)Nc3ccccc32)c2nc3ccccc3[nH]2)cc1	84739125	BXADOGJZVJFOMU-QURGRASLSA-N	381.435	4.873	0	1	GJAF	
C[C@@H]1CC[C@@H]2[C@H](C=C[C@@H](C)[C@H]2C(=O)c2c(O)c(-c3ccc(O)cc3)c[nH]c2=O)C1	95586746	DONHJHODAKWCJS-SUQJSZPNSA-N	393.483	4.510	0	1	GJAF	
CCOC1(OCC)[C@@H]2c3c(OC(C)C)cccc3[C@H]([n+]3ccccc32)C1(C)C	100714843	YUVDIEMXTGCDFH-VXKWHMMOSA-N	382.524	4.605	0	1	GJAF	
C[C@@H]1[C@@H]2Cc3ccc(O)c(Br)c3[C@]1(C)CCN2Cc1ccccc1	100720068	WHEMVNOXXPKYIS-DAESXHAQSA-N	386.333	4.879	0	1	GJAF	
COc1ccc2c(OCc3nnn4ccc(-c5ccccc5)cc34)ccnc2c1	200460390	VLOWLLLQJKEHHH-UHFFFAOYSA-N	382.423	4.532	0	1	GJAF	
O=C(NC[C@H](CC1CC1)c1ccc(C(F)(F)F)nc1)c1c(F)cccc1F	207684494	FIRILMDKPYCHCT-ZDUSSCGKSA-N	384.348	4.692	0	1	GJAF	
CCc1ccc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)cc1OC	221785463	FQDORNTXXPHSQA-QGZVFWFLSA-N	391.515	4.761	0	1	GJAF	
FC(F)(F)Oc1cc(Br)c2[nH]c(-c3occ4c3CCC4)nc2c1	586905378	NGOIALQXUCBBBP-UHFFFAOYSA-N	387.155	4.973	0	1	GJAF	
O=C(Cc1ccc(Cl)cc1)c1nc2cnc(C(F)(F)C(F)(F)F)cc2[nH]1	587069137	CPZNAKDKQBUPQF-UHFFFAOYSA-N	389.711	4.691	0	1	GJAF	
CC(=O)c1ccc2nc(-c3ccc(NC(=O)Cc4ccccc4C)cc3O)[nH]c2c1	587240163	GJGDZTMVUXXGJG-UHFFFAOYSA-N	399.450	4.628	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3ccc(F)cc32)[C@@H]1c1ccc(F)cc1	587329652	DBRSHDVWQWUFHL-FYYLOGMGSA-N	378.374	4.871	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3ccc(Cl)nc32)[C@@H]1c1ccc(F)cc1	587331381	QDTGLQLBXBACNM-DENIHFKCSA-N	395.817	4.780	0	1	GJAF	
CN(C)c1ccccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331584	BBLLNVFVDWQWAR-UPVQGACJSA-N	391.442	4.872	0	1	GJAF	
C[C@@]1(c2c[nH]c3cccnc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587344455	GTTFSUDBQJQAAV-REWPJTCUSA-N	388.398	4.682	0	1	GJAF	
Cc1ccc([C@]2(Cc3nc4ccccc4[nH]3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587395643	DEWGARJFEQDKTJ-RUZDIDTESA-N	397.478	4.865	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccc(C(=O)O)cc3)s1)O2	587411280	SAYBTDSUIUBINH-QGZVFWFLSA-N	379.437	4.710	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(C[C@H](c4ccccc4)Oc4ccccc41)[C@@H](C2)C3=O	587455907	QYSFOHAAOPRAOK-UWUFEASWSA-N	384.431	4.862	0	1	GJAF	
C[C@]1(C23C[C@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)CC(=O)c2ccc3c(c2O1)CCCC3	587529846	QOPPBVSCDBLQPZ-NBOZNJNPSA-N	394.511	4.961	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCOc1c(Cl)cccc12	587552424	RMUTXPYQUUQYCF-PGRDOPGGSA-N	394.810	4.685	0	1	GJAF	
COc1ncc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc12	587586454	IICWAHAHBACUMY-NFBKMPQASA-N	399.402	4.652	0	1	GJAF	
Cc1cccnc1[C@]1(C(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589605	VXSTWDYSOQHPQX-AUSIDOKSSA-N	375.424	4.609	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CCCOCc1ccccc1	587595230	KILAJMHLDSPROJ-IFMALSPDSA-N	390.435	4.719	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(=O)c2cccc(Cl)c2)N1	587700905	NDMHKHHAVSFIJH-XTZNXHDOSA-N	396.687	4.874	0	1	GJAF	
CC(=O)c1[nH]c(C)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587791784	NCISBARWESSKTK-UGZDLDLSSA-N	393.300	4.533	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(-c3ccccc3)[nH]2)N1	587794426	UWPJCPQTQJVRKP-ADLMAVQZSA-N	386.268	4.602	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1	587809886	VQJWFUOZPHRSRV-JEOXALJRSA-N	394.284	4.537	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3CCCC(=O)[C@]3(C)CC2)N1	587816740	CJDHAUMJRXKPSD-NXXCRTJYSA-N	392.312	4.797	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1ccc(F)cc1	587864700	JFIQFULXSPLKQW-UHFFFAOYSA-N	392.352	4.990	0	1	GJAF	
CCCCOc1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1OC	587873904	PBYMYAIOUZSKEU-UHFFFAOYSA-N	382.391	4.671	0	1	GJAF	
Nc1nccn2c(-c3cccc(NC(=O)c4cccc(Cl)c4Cl)c3)cnc12	653698591	CVNRXTVSNLGPAG-UHFFFAOYSA-N	398.253	4.538	0	1	GJAF	
COc1cccc([C@@]2(O)c3ccc(-c4ccccc4)cc3CC[C@@H]2CN(C)C)c1	653813271	AEZZBALZRVGGDH-BVAGGSTKSA-N	387.523	4.722	0	1	GJAF	
CCc1cc(C)cnc1[C@@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962644850	XLHPVAVFAUHIBT-OZXSUGGESA-N	383.539	4.789	0	1	GJAF	
CCC[C@]1(CC(=O)C2CC2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962962161	WAONBFVRCSASTG-OAQYLSRUSA-N	395.465	4.721	0	1	GJAF	
CCC[C@@H](C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)O)cc1	1772645592	UPRGIWXDKNCGLI-LLGFUMIMSA-N	383.488	4.547	0	1	GJAF	
CCCCC(=O)N(C)c1c(CC)nc2c(OCCOc3ccccc3)cccn12	61908425	KWHDZJMRNMXCBN-UHFFFAOYSA-N	395.503	4.508	0	3	GJAF	
CCOC(=O)c1ccc(OC(=O)c2cc3c(cc2C)N(C)CCC3(C)C)cc1	13800362	NHPSIGTUSHGWRX-UHFFFAOYSA-N	381.472	4.508	0	1	GJAF	
Cc1ccc2[nH]cc(Cc3nc4c5c(ccc4c(C(=O)O)c3O)CCCC5)c2c1	28603981	ZINKURGINXVZNS-UHFFFAOYSA-N	386.451	4.898	0	1	GJAF	
Cc1ccc([C@@]2(Cn3ccnc3)OC[C@@H](c3ccc(Br)cc3)O2)cc1	28768918	ULQNPVHCFHITRN-PMACEKPBSA-N	399.288	4.595	0	1	GJAF	
CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccccc2F)s1	34339483	FCDMDRGIMNWDLT-NPFVIJTESA-N	381.472	4.602	0	1	GJAF	
COc1cccc(NC(=O)Nc2ccc(C)n(Cc3ccccc3Cl)c2=O)c1	64539317	CMHKHKYNBREEAW-UHFFFAOYSA-N	397.862	4.511	0	1	GJAF	
O=C(NC[C@@H](c1ccccc1)n1ccnc1)c1cccc2c1oc1ccccc12	70463127	BZKRWSFLZVRYME-NRFANRHFSA-N	381.435	4.802	0	1	GJAF	
COc1cc(CCC(=O)C[C@@H](O)CCCCCCc2ccccc2)ccc1O	82150268	NNZPVYRSGNTXRJ-NRFANRHFSA-N	384.516	4.847	0	1	GJAF	
COCCn1c(C2CCCCC2)nc2c(NC[C@@H](C)c3ccccc3)ncnc21	82188279	YMWBTHUAFRYAAJ-QGZVFWFLSA-N	393.535	4.736	0	1	GJAF	
CCO/C(O)=C(/c1nc2ccccc2[nH]1)n1c(-c2ccco2)nc2ccccc21	95567274	KTDFUJQZKYHISW-QOCHGBHMSA-N	386.411	4.942	0	1	GJAF	
O=C(Nc1cc(-c2ccccc2)on1)Nc1cccc2c1[C@@H]1CCCCN1C2=O	95579074	UYYVTWAESUFHHO-KRWDZBQOSA-N	388.427	4.666	0	1	GJAF	
COc1cccc(CN2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3ccccc3C)cc2)c1	100107732	XHVLGXMBWCWHQQ-GPOLMCQNSA-N	384.523	4.610	0	1	GJAF	
CSc1nc2c3ccccc3nc-2c(O)n1-c1cccc(C(F)(F)F)c1	100706020	GPGMQMBOWKCEGC-UHFFFAOYSA-N	375.375	4.972	0	1	GJAF	
Clc1ccc([C@@H](NC2CC2)c2ccc(-c3ncnc4[nH]cnc34)cc2)cc1	103265719	RXIYBVFGNVXNEY-SFHVURJKSA-N	375.863	4.515	0	1	GJAF	
CC(C)(CO)c1ccc(C(=O)Nc2cc3c(cn2)c(Cl)cn3C2CC2)cc1	118591247	NLZWRGUKMSYZPS-UHFFFAOYSA-N	383.879	4.547	0	1	GJAF	
Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]c(C(C)C)nc1C	142496035	ZTYGMXCOVGQXJZ-UHFFFAOYSA-N	398.510	4.928	0	1	GJAF	
CC(C)c1c2c(nn1-c1cccnc1)CCc1cnc(Nc3ccccc3)nc1-2	169702227	UINGBAUNMXPMGS-UHFFFAOYSA-N	382.471	4.690	0	1	GJAF	
O=C(NCc1ccccc1)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1	198390902	SEBDQZFHHSFVFV-UHFFFAOYSA-N	376.406	4.898	0	1	GJAF	
Cc1ccccc1NC(=S)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21	504367082	VRLCIZMQEFOIJA-BLKABHOGSA-N	381.589	4.587	0	1	GJAF	biogenic
CC(C)Oc1cc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2cc1Br	586907917	YNDGMHUDWVMJRL-CXUHLZMHSA-N	399.244	4.781	0	1	GJAF	
O=C(O)CSc1ncccc1-c1nc2cc(Sc3ccccc3)ccc2[nH]1	586969268	UWUNQTTYWITCSB-UHFFFAOYSA-N	393.493	4.953	0	1	GJAF	
CC(C)CCOc1ccc(Br)cc1-c1nc2ccnc(O)c2[nH]1	586981745	NQQWVVZZHYVJBF-UHFFFAOYSA-N	376.254	4.518	0	1	GJAF	
Cc1nc(-c2ccccc2)sc1Cc1nc2cncc(Br)c2[nH]1	587011098	GORUAJXEJWZSMY-UHFFFAOYSA-N	385.290	4.743	0	1	GJAF	
Fc1cc2[nH]c(Cc3csc(-c4ccco4)n3)nc2cc1Br	587018329	ZNLXPDPAWDPZHV-UHFFFAOYSA-N	378.226	4.772	0	1	GJAF	
COc1cc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)cc(Cl)c1O	587046145	LEFPGWQNJWKZGA-UHFFFAOYSA-N	389.583	4.638	0	1	GJAF	
Cc1cc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2cc1F	587118039	ZPFPLHDEIIUDTB-UHFFFAOYSA-N	386.780	4.999	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C(F)(F)C1	587132157	LLLVAOCCWXXGND-JTQLQIEISA-N	391.340	4.551	0	1	GJAF	
Nc1cc(F)c(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1N	587137198	SQKFTNRQRIEGPC-UHFFFAOYSA-N	375.432	4.810	0	1	GJAF	
N[C@@H](Cc1nc2ccc3c(c2[nH]1)CCCC3)c1ccc(Br)cc1F	587143598	AKFMVWRQYBKCIN-INIZCTEOSA-N	388.284	4.586	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC(C)(C)c3ccc(Br)cc31)O2	587371174	JBKHIIYINFQNIA-HXUWFJFHSA-N	386.289	4.882	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccc(OCc4cccc(F)c4)c1)[C@@H](C2)C3=O	587426254	BSEAHEOWQCFJET-RDPSFJRHSA-N	390.410	4.902	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4ccc(F)cc4)cc1)[C@@H](C2)C3=O	587426659	FKRFSPXRHYLFKX-RDPSFJRHSA-N	390.410	4.902	0	1	GJAF	
C[C@]1(CC(=O)NCc2ccccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587503943	HLUSRECJTCSBJI-HSZRJFAPSA-N	397.902	4.649	0	1	GJAF	
Fc1ccc2c(N3CCOCC3)c(-c3ccc(Br)cc3)[nH]c2c1	587633033	WTRHKFNRRUYPNT-UHFFFAOYSA-N	375.241	4.573	0	1	GJAF	
Cc1ccccc1NC(=S)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587661675	REARNJGBWUTOKM-UHFFFAOYSA-N	389.455	4.756	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2occc2Br)N1	587675653	ANZZYQCPRZGYET-UHLUBPPHSA-N	389.062	4.567	0	1	GJAF	
Cc1nc(N2CCCCC2)ncc1[C@]1(C)NCCc2cccc(-c3ccccc3)c21	962667778	VPAGVKKBAZMUOF-SANMLTNESA-N	398.554	4.852	0	1	GJAF	
O=C(O)c1cccc2c1CCN[C@]2(Cc1ccc(F)cc1)c1ccccc1Cl	963125129	RWEJJOMDSUHNIJ-QHCPKHFHSA-N	395.861	4.809	0	1	GJAF	
Cc1ccsc1[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963179522	MBYJTAMESFBEKG-BBRMVZONSA-N	389.826	4.591	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@@H](C[C@@H]1CCCCN1Cc1ccccc1)C2	1772605580	PHAIBLWZGRZXCU-UXHICEINSA-N	379.500	4.504	0	1	GJAF	
Cc1ccccc1NC(=O)[C@H](NCCc1ccc2[nH]ccc2c1)c1ccccc1	1857639611	POSPJBJCVNWLBR-XMMPIXPASA-N	383.495	4.988	0	1	GJAF	
Cc1ccc(NCCCn2cnc3c(OCc4ccccc4)ncnc32)cc1C	61935992	BILSWPLWLMFQFI-UHFFFAOYSA-N	387.487	4.524	0	3	GJAF	
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Nc1ccc(F)cc1	1648563	HEMKXAZIEVSYED-UHFFFAOYSA-N	379.313	4.708	0	1	GJAF	
FC(F)(F)c1cc(CN2CCCC3(CCNCC3)C2)cc(C(F)(F)F)c1	3956324	QSADEYQVTBQHEC-UHFFFAOYSA-N	380.376	4.690	0	1	GJAF	
CC(C)(C[C@@](O)(Cc1cc2cnccc2[nH]1)C(F)(F)F)c1cc(F)ccc1O	35968074	UCWWMUPWYRSGBY-IBGZPJMESA-N	396.384	4.611	0	1	GJAF	
COc1ccc(C[C@@H](C)[C@@H](C)Cc2cc(OC)c(OC)c(OC)c2)cc1OC	42965734	SDTABXKGPYKKJI-CVEARBPZSA-N	388.504	4.787	0	1	GJAF	biogenic
COc1cccc(-c2c(F)c(F)c(Nc3ncccc3C(=O)O)c(F)c2F)c1	43196568	ZVCGCHFXVUBZIC-UHFFFAOYSA-N	392.308	4.755	0	1	GJAF	
CN(C)CCCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12	49113091	NCJXUQPGDDNZEA-DEOSSOPVSA-N	388.559	4.633	0	1	GJAF	
c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@H]([C@H]4CCOC4)N3)n2)cc1	84688196	VIQAUCPQTICPGJ-AQKFKSFVSA-N	384.483	4.523	0	1	GJAF	
C[C@H]1CCCC[C@@H]1Oc1cc(CCc2ccccc2)[nH]c(=O)c1Br	95588560	SMXPCJRIDCOTHO-YOEHRIQHSA-N	390.321	4.880	0	1	GJAF	
CCOC(=O)c1ccc2c(c1)c1c(n2CCCNCc2ccccc2)CCCC1	103298944	KCZABJAAQYOPEF-UHFFFAOYSA-N	390.527	4.877	0	1	GJAF	
NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cnccc3-4)cc2)CCC1	169703888	KLWQEODJBGDVRP-UHFFFAOYSA-N	394.478	4.967	0	1	GJAF	
Cc1ccccc1NC(=O)[C@H](NC(=S)Nc1ccccc1)c1ccccc1	202719283	LJVMUYDSCNQYGL-HXUWFJFHSA-N	375.497	4.661	0	1	GJAF	
Cc1cc(C)nc(Oc2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)n1	224826787	COBOWEJETDVNRE-UHFFFAOYSA-N	387.418	4.731	0	1	GJAF	
CCCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C[C@H](C)C(=O)O)c2)cc1	473109170	QGBDJBQHHKZURZ-INIZCTEOSA-N	396.487	4.721	0	1	GJAF	
CC[C@H]1OCCC[C@H]1c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1	586912453	ORISAHVOWMYWDM-YLJYHZDGSA-N	380.444	4.814	0	1	GJAF	
COc1ccc2nc(-c3nc4c(Cl)ncc(Br)c4[nH]3)sc2c1	587035939	XPMVKLMEQZLHTB-UHFFFAOYSA-N	395.669	4.659	0	1	GJAF	
CC(C)Oc1ccc2nc(-c3c[nH]c(=N)nc3-c3ccccc3Cl)[nH]c2c1	587061666	XJWQCZUVETZRDK-UHFFFAOYSA-N	379.851	4.540	0	1	GJAF	
Cc1cc(F)c2nc(-c3cccc(=O)n3CCOc3ccccc3Cl)[nH]c2c1	587064495	ULGIADPLVLFKAD-UHFFFAOYSA-N	397.837	4.572	0	1	GJAF	
Fc1cc2[nH]c([C@H]3CCCN3Cc3ccc(Cl)cc3)nc2cc1-n1cccn1	587073463	JHIKDKWXLHZRQU-LJQANCHMSA-N	395.869	4.878	0	1	GJAF	
Cc1c(Br)ccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12	587077303	VHNBUTZNUSFHIK-OAHLLOKOSA-N	390.668	4.904	0	1	GJAF	
COc1cc(OC)c2nc(-c3ccc(F)cc3-c3ccc(C=O)cc3)[nH]c2c1	587158632	QJWNZDUVULIARM-UHFFFAOYSA-N	376.387	4.866	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1	587167497	ONYWSHNOZPNLAX-LBPRGKRZSA-N	394.237	4.773	0	1	GJAF	
COc1ccc(NC(C)(C)c2nc3cc(Br)cc(F)c3[nH]2)cc1	587201949	ZQDDTVICIBVITP-UHFFFAOYSA-N	378.245	4.820	0	1	GJAF	
COc1cccc(F)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587330435	HOKFNYNUJPIMFB-REWPJTCUSA-N	396.389	4.953	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCOc3cc(F)ccc32)[C@H]1c1ccc(F)cc1	587334322	MAWPOHSKVQHTAW-GMAHTHKFSA-N	394.373	4.707	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(-c4ccccc4C)nc4ccccn14)[C@@H](C2)C3=O	587436198	NOYPXRWWBIRMHQ-BVZFJXPGSA-N	396.446	4.807	0	1	GJAF	
CCCCc1nnc(-c2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)o1	587436819	ULQLTJQXEMXMMU-VGOFRKELSA-N	390.439	4.577	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(Cl)cncc1Br)CC2=O	587461135	XJLSQTPOQZNCAX-OAHLLOKOSA-N	396.668	4.862	0	1	GJAF	
CC(C)(C)C(=O)Nc1ncc(F)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587510793	WQSLTUYMVBFBHF-IBGZPJMESA-N	396.462	4.791	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCc1ccc(Cl)nc12	587553737	VMLJMEDKHARKJZ-GCJKJVERSA-N	393.826	4.634	0	1	GJAF	
C[C@@H]1Cc2ccc(F)cc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587569893	NHDHAAUPLRRMTH-GQIHDASDSA-N	376.383	4.581	0	1	GJAF	
Cc1ccc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nc1	587578535	RCZUFHOWYJXSMK-URXFXBBRSA-N	398.418	4.589	0	1	GJAF	
COc1cccc2cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)oc12	587834175	QTECRLIVJKSOLL-MGNBDDOMSA-N	390.252	4.967	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1nnc(C2CC2)s1	587860769	BYSVMRYTLVTZNC-UHFFFAOYSA-N	381.288	4.974	0	1	GJAF	
COc1ccc2c(c1)C[C@H](c1nc3ccc(Br)c(F)c3[nH]1)CC2	587938626	ZWWYIRYUPCAAPJ-LLVKDONJSA-N	375.241	4.746	0	1	GJAF	
Clc1ncc(Br)c2[nH]c(-c3ccc(OC4CCC4)cc3)nc12	587951768	PSXHELWYKHFERU-UHFFFAOYSA-N	378.657	4.972	0	1	GJAF	
CCOc1cccc([C@@H]2NCCc3cc(Cl)ccc32)c1OCc1ccncc1	963381262	SPBJVPSJFWSEJX-JOCHJYFZSA-N	394.902	4.948	0	1	GJAF	
Cc1cccc(CC[C@]2(c3cc(F)cc(Cl)c3)c3c(cnn3C)CCN2C)c1	963954023	GACQFGMFXCQWLJ-QHCPKHFHSA-N	397.925	4.885	0	1	GJAF	
Cn1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnc1-c1ccc(Cl)cc1	1857581898	VVBSTFJDVZLFLW-UHFFFAOYSA-N	393.796	4.689	0	1	GJAF	
CC(=CCO)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](OC(=O)CC(=O)O)CC[C@@]12C	2356497159	CTDDJAPBAKTNOG-ZQAYVECASA-N	392.536	4.500	0	1	GJAF	
CCCC[C@@H]1C=C(C)[C@H](C[C@@H](CCOC(=O)c2ccccc2)C(=O)OC)OC1	2356795314	LUZKBMDJOJYDFI-NRSPTQNISA-N	388.504	4.564	0	1	GJAF	
Brc1ccc(-c2nnc3sc(CNCc4ccccc4)cn23)cc1	2467106	RJHNBNCZQOKMRM-UHFFFAOYSA-N	399.317	4.510	0	1	GJAF	
Cc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)CCC1CCCC1)CC(=O)N2	2723612	NGONGUDGWJKYTC-DEOSSOPVSA-N	394.490	4.975	0	1	GJAF	
Cn1cccc1C(=O)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1	3956334	XBDQIYSGXAMJGK-SANMLTNESA-N	399.538	4.825	0	1	GJAF	
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(Cl)c4)c3)cc12	14961638	NJPWCTYVEJIQBM-IBGZPJMESA-N	392.890	4.536	0	1	GJAF	
C[C@H]1CN(c2ncccc2Cl)CCN1c1nc2cc(C(C)(C)C)ccc2[nH]1	28351570	ABWOTHSYSVRTCD-AWEZNQCLSA-N	383.927	4.624	0	1	GJAF	
COc1ccc(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)cc1Cl	28525646	WWZJQIRRGMAENV-UHFFFAOYSA-N	398.894	4.508	0	1	GJAF	
O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1nc(-c2ccccc2)cs1	28864092	VVVIVRROAZHDAR-UHFFFAOYSA-N	375.457	4.522	0	1	GJAF	
CCC1(CC)C(=O)N(c2ccc(CSc3nc4ccccc4s3)nc2)C1=O	45303255	JFPNWBUMOOBFCD-UHFFFAOYSA-N	397.525	4.663	0	1	GJAF	
CC1(C)C[C@@H](O)C[C@](C)(CNc2cncc(Oc3cccc4cccnc34)n2)C1	82068895	VUQFSCABFQEZOI-HXOBKFHXSA-N	392.503	4.806	0	1	GJAF	
Cc1cccc(-c2nc(NC3CCCCC3)ncc2C(=O)N(C)CC(C)C)c1	82145075	WYSJMRQUAAGQGT-UHFFFAOYSA-N	380.536	4.925	0	1	GJAF	
CCN(CC)C(=O)C[C@H]1c2cc(OC)ccc2-c2c1c1ccccc1n2CCF	96909172	ADKKDJXZPFFDMD-FQEVSTJZSA-N	394.490	4.990	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1ccc2sc(C)nc2c1	98176928	PGAMEEPCGOUJEZ-DYVFJYSZSA-N	396.512	4.732	0	1	GJAF	
O=C(NC(=O)c1c(F)cccc1F)OCc1ccc(-c2ccc(Cl)cc2)o1	103212448	OYNYHTBCCNSJEE-UHFFFAOYSA-N	391.757	4.945	0	1	GJAF	
Clc1ccc2c(c1)CNCc1nnc([C@H]3CC[C@@H](Oc4ccccc4)CC3)n1-2	140994984	CHGCRGUWOVZDHK-RHDGDCLCSA-N	394.906	4.629	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCC(=O)N1Cc1cccc(-c2ccccn2)c1	167732770	YZOUNJGAOILWHB-HXUWFJFHSA-N	388.467	4.630	0	1	GJAF	
C[C@@H](C/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)[C@@H](C)c2ccccc2)[C@H]2CC[C@H]1O2)CC(=O)O	169311878	COKGDDLJFBJGKR-KCKFJBCISA-N	398.543	4.948	0	1	GJAF	
O=C(c1ncc(-c2ccccn2)o1)[C@H]1COc2cc(-c3ccccc3)ccc2C1	169336429	OVYARKANEPLOKI-LJQANCHMSA-N	382.419	4.838	0	1	GJAF	
CN[C@H]1CC[C@@]23C[C@@]24CC[C@]2(C)[C@@H](C(C)=O)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]3C1(C)C	255196937	ATAITAIVBBHZKI-DSVLTFTNSA-N	387.608	4.573	0	1	GJAF	
O=C(c1occc1-c1ccccc1)N1[C@H]2CC[C@H]1[C@@H](COc1ccc(F)cn1)C2	473180518	YKTKMMCOGAPSHY-KPFFTGBYSA-N	392.430	4.553	0	1	GJAF	
CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Cl)cc2[nH]1	586934873	BSJBXAAETDIROZ-INIZCTEOSA-N	398.315	4.545	0	1	GJAF	
Cc1cc(Br)ccc1OCc1nc2cc(Cl)c(Cl)nc2[nH]1	586981434	OZNMVLCBBDMMHH-UHFFFAOYSA-N	387.064	4.915	0	1	GJAF	
Fc1cnc(Br)c2[nH]c(-c3coc(-c4ccccc4Cl)n3)nc12	587061788	YUCQOKIXXUGEJG-UHFFFAOYSA-N	393.603	4.835	0	1	GJAF	
O=S(=O)(O)c1ccc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2c1	587062760	KUDZZTFLJIBYPF-UHFFFAOYSA-N	398.871	4.721	0	1	GJAF	
C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(C(=O)N(C)C)cc2[nH]1	587113465	KPAZHGRRGQYMEL-LBPRGKRZSA-N	375.394	4.630	0	1	GJAF	
Cc1cncc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc12	587120191	BXBLIYGBMHDDPF-UHFFFAOYSA-N	394.360	4.662	0	1	GJAF	
Cc1cnc2nc(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)[nH]c2c1	587120245	DYPRLHSYRXQPQO-UHFFFAOYSA-N	394.360	4.662	0	1	GJAF	
CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cc(F)c(F)c(F)c2[nH]1	587199062	YHADFHGPNFHWSP-UHFFFAOYSA-N	396.372	4.506	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](c1nc2cc(C(F)(F)F)cnc2[nH]1)C1CCCC1	587227497	YFPGZPSLRNJFOX-CYBMUJFWSA-N	384.402	4.733	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@H]([C@@H]3CCOC3)C2)[C@@H]1c1ccc(F)cc1	587355057	CFKHFOOXKQFTTP-AUMRAELSSA-N	396.458	4.856	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(-c3ccc(F)cc3)nc3ccccn13)O2	587385017	QWYBCPWZKJMWAJ-IBGZPJMESA-N	387.414	4.738	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1cccc(N)c1)(c1ccc(C)c(C)c1)[C@@H](C2)C3=O	587433977	YJTRMRJXONISDO-SQJMNOBHSA-N	385.463	4.585	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(C[C@@H](c4ccccc4)Nc4ccccc41)[C@@H](C2)C3=O	587437896	BALXDSSQCKFRMV-OWHZGTRUSA-N	383.447	4.895	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(O)c(C(F)(F)F)c1)CC2=O	587462169	PKUZMQLAUKRBJN-IBGZPJMESA-N	380.362	4.950	0	1	GJAF	
CCOC(=O)Cc1cccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1F	587505884	QPUDUOSPQXQUFX-XMMPIXPASA-N	396.458	4.691	0	1	GJAF	
O=C(Oc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)c1cccnc1	587515457	NYZNCZHYTBTWDV-HSZRJFAPSA-N	399.446	4.886	0	1	GJAF	
C[C@@]1([C@H]2CCN(Cc3ccccc3)C2)CC(=O)c2ccc3c(c2O1)CCCC3	587517605	QSLCVZJDGBRFCX-CPJSRVTESA-N	375.512	4.811	0	1	GJAF	
COCCOCCCc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587520854	GHDZVHKTCITTKN-DEOSSOPVSA-N	394.511	4.868	0	1	GJAF	
CCCc1c(C(=O)O)[nH]c(C)c1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587526304	PHEAXBWLBAVYGH-HSZRJFAPSA-N	381.472	4.733	0	1	GJAF	
Cn1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc2cc(F)ccc21	587567224	CEYPWTFJPBTMEJ-REWPJTCUSA-N	389.382	4.726	0	1	GJAF	
Cc1ccc2c(c1)cc([C@@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)n2C	587577124	MEUAMEDHNBYIIO-URXFXBBRSA-N	385.419	4.895	0	1	GJAF	
Cc1nc2ccccc2nc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587584820	BALNDYUDRGVOGJ-HYBUGGRVSA-N	398.418	4.521	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587657214	QVJSNDOKGJDDIP-UHFFFAOYSA-N	393.805	4.936	0	1	GJAF	
Cc1cc(C)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587769092	NBOQDIDDFOHSNH-CWTRNNRKSA-N	377.301	4.706	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccnc3)o2)N1	587777747	JKWQIUWNUAXOSY-JEOXALJRSA-N	387.252	4.867	0	1	GJAF	
C[C@H](Oc1ccccc1O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587795110	QPQFUWJEZZGTSH-UFYHVXEKSA-N	394.284	4.511	0	1	GJAF	
COc1ccc2c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c[nH]c2c1	587801478	GWFISTAWODWEHD-OVWNDWIMSA-N	389.268	4.702	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)COc1ccccc1	587859548	ZDWSMGCPCLMQHP-UHFFFAOYSA-N	391.254	4.975	0	1	GJAF	
O=C(O)CCCCCCCCCCCCc1nc2c(S)nc(S)nc2[nH]1	587957106	GRUBYHGXTIZHDM-UHFFFAOYSA-N	396.582	4.849	0	1	GJAF	
Cc1cc2c(cc1F)[C@H](c1c(NC(=O)OC(C)(C)C)ccnc1Cl)NCC2	962298552	MSDAKEJABXCVJS-QGZVFWFLSA-N	391.874	4.765	0	1	GJAF	
C[C@]1(c2cnc3ccoc3c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962643819	WJNLBWRVZKIJRG-GJZUVCINSA-N	395.506	4.838	0	1	GJAF	
Oc1cc(F)c([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1F	962650092	YDDTYUFLPCPCOJ-UUOWRZLLSA-N	392.449	4.507	0	1	GJAF	
CSc1ccc([C@]2(C3CCC3)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1	963021448	HLWLEZOZRHVGQN-CMJOXMDJSA-N	378.541	4.506	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@@]1(C)C(=O)c1cccc(Cl)c1	963289245	KHFUATRPZKGIAP-SFHVURJKSA-N	378.697	4.689	0	1	GJAF	
O[C@H]1CN2CCCCC=CCCC3=C[C@H]4CN5CCCCC=CCC[C@@](C2)([C@@H]14)[C@@H]35	2356604032	OMWMVWFWKDXXTO-FZPKUJNRSA-N	396.619	4.547	0	1	GJAF	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=CC=C(C5=CC(=O)OC5)[C@]4(C)CC[C@@H]32)C1	2356738041	SVPNYAGEEKDKCQ-ZLZSOUILSA-N	396.527	4.900	0	1	GJAF	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2)C2=C(O)CC(C)(C)CC2=N1	853785	INYNTMSHRLQLEL-LAUBAEHRSA-N	395.499	4.853	0	1	GJAF	
O=C(Nc1ccc(F)cc1)c1cc2ccc(O)cc2o/c1=N\c1ccccc1F	1658206	VCLLPSXBRNMLCE-ROMGYVFFSA-N	392.361	4.901	0	1	GJAF	
CCCCc1nc2ccccc2n1Cc1ccc(C(=O)O)cc1Br	13451168	NJCPCGWXZYOEPB-UHFFFAOYSA-N	387.277	4.888	0	1	GJAF	
CC1CCN(C(=O)c2ccc(-c3ccc(OCCCNC(C)C)cc3)cc2)CC1	13488922	NKJSTKNDQMHVHA-UHFFFAOYSA-N	394.559	4.993	0	1	GJAF	
COc1cccc2c1CCC[C@H]2CN(CCc1ccc2c(c1)OCO2)C1CC1	13761417	KJMCBZINYGOBBC-SFHVURJKSA-N	379.500	4.551	0	1	GJAF	
COc1ccc(C[C@@H]2NCCc3cc(OC)c(OCc4ccccc4)cc32)cc1	38836438	CMIGKYDKJFFFHR-QHCPKHFHSA-N	389.495	4.712	0	1	GJAF	
C[C@@H](Cc1ccccc1)NC1CN(C2c3ccccc3CCc3ccccc32)C1	39236469	WWXDUDUNQRETNL-FQEVSTJZSA-N	382.551	4.780	0	1	GJAF	
CN(C)c1ccc(-c2nc(-c3nnc(S)o3)cc3c2[nH]c2ccccc23)cc1	40847879	BQROVKXLXGRLJK-UHFFFAOYSA-N	387.468	4.788	0	1	GJAF	
CCCCCOC(=O)[C@H]1CCC[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C1	59894597	KLYWLMAPFXVQEZ-XFWODYFLSA-N	390.568	4.547	0	1	GJAF	
Cc1cccc(-c2nc(NC3CCCC3)ncc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)c1	82146105	FKDRISPOBLPOCD-HDICACEKSA-N	392.547	4.925	0	1	GJAF	
O=C(O)c1cc(-c2ccc(C[C@@H](C(=O)c3ccccc3)c3ccccc3)cc2)n[nH]1	84586624	GRVJTPPKWHGKGP-OAQYLSRUSA-N	396.446	4.984	0	1	GJAF	
CC(C)=C1OC(=O)C(c2ccccc2Cl)=C1c1ccc(S(C)(=O)=O)cc1	96923084	VURKPHIAUIRGOJ-UHFFFAOYSA-N	388.872	4.505	0	1	GJAF	
C[C@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccccc4Cl)c3)C(=O)[C@@H]2C1	101704979	HQPNSBBYHKECIY-RRQGHBQHSA-N	396.874	4.518	0	1	GJAF	
O[C@H](c1ccccc1)[C@@H](c1ccccc1)N1CCN(c2ccccc2Cl)CC1	169334362	DXCJVDYXSFRAPR-DNQXCXABSA-N	392.930	4.937	0	1	GJAF	
Nc1cnc(-c2ccc(-c3ccccc3CSc3ccncn3)cc2F)cn1	224744927	HMMRQCBKQUNCSD-UHFFFAOYSA-N	389.459	4.614	0	1	GJAF	
Cc1ccc(NC(=O)CSCCc2nc3ccc4c(c3[nH]2)CCCC4)cc1	586970191	IBRPFZQJXWBVSJ-UHFFFAOYSA-N	379.529	4.665	0	1	GJAF	
Cc1ncc(-c2nc3cc(Br)cc(F)c3[nH]2)c(C)c1Br	586979331	WXFSRQZMFJEVPS-UHFFFAOYSA-N	399.061	4.906	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc(-c3ncoc3CCC(F)(F)F)[nH]c2c1	587092044	LKQOLRUKXZLECH-UHFFFAOYSA-N	385.345	4.944	0	1	GJAF	
CC(=O)NC1(c2nc3cccc(OCc4ccccc4)c3[nH]2)CCC(C)CC1	587234839	XMUAZGBPFGULCV-UHFFFAOYSA-N	377.488	4.683	0	1	GJAF	
C[C@@]1(CCCCCC(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587354764	ROSZYOMZRPIAFH-UNMCSNQZSA-N	386.419	4.684	0	1	GJAF	
C[C@]1(c2csc(C(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587377315	RJPZHYYCFFPVSF-WIYYLYMNSA-N	398.411	4.565	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2cc(Cl)ccc21	587381059	ZSWFQNLOMKDUQM-QHCPKHFHSA-N	389.838	4.684	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3c(OCc4ccccc4)cccc31)O2	587400322	QNOCASDGASHISC-RUZDIDTESA-N	385.463	4.963	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccccc1OC[C@@H]1CCCO1)CC2=O	587481266	BCQBUCOXJBTINU-NYHFZMIOSA-N	382.456	4.609	0	1	GJAF	
COC(=O)C[C@]1([C@@H](C)c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587526578	UOPAOSNDSWXDBT-FYSMJZIKSA-N	378.468	4.636	0	1	GJAF	
COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl	587540679	BJERBMFOXJHYGS-KNQAVFIVSA-N	396.826	4.931	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cc(Cl)cnc2o1	587552768	SKUIMDTZCGUZGQ-FXAWDEMLSA-N	393.782	4.890	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2cc(F)ccc12	587570296	OFFXTTSCFFKYCB-KNQAVFIVSA-N	375.355	4.716	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CCc1cnc2ccccc2c1	587585463	DWWIZTMXVXACDZ-GMAHTHKFSA-N	397.430	4.903	0	1	GJAF	
CCC(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccc(S(C)(=O)=O)cc12	587648721	ACZNLCLQZPURQR-UHFFFAOYSA-N	395.402	4.850	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnc(C(F)(F)F)c2)N1	587719330	LBJYZHWYXBUEAG-ANRSDYALSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3cccc(F)c3n2)N1	587738808	QSUCEILRKKSGGF-APBUJDDRSA-N	389.243	4.899	0	1	GJAF	
CCC[C@@]1(c2ccc(N)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587746391	MUYCJHNXNXAFER-BUXKBTBVSA-N	377.301	4.748	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OC(C)(C)C)n2)N1	587769506	GODOHTFFJSFCMY-VOJFVSQTSA-N	393.300	4.784	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(OC)cc1	587858974	RDQWMUXIHXPQCY-UHFFFAOYSA-N	391.254	4.953	0	1	GJAF	
Cc1ccc(C)c([C@@]2(c3cccc(CN4CCC4)c3)NCCc3ccc(O)cc32)c1	963329666	QKTGPYZRFOHNAL-HHHXNRCGSA-N	398.550	4.652	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cc(Cl)ccc3Cl)C2)cc1	1772585509	RSDAVVGUGALPFE-SCLBCKFNSA-N	393.314	4.848	0	1	GJAF	
Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4CCCCC4)cn3)n2)s1	1772641229	FTKDJFDLFVABLV-UHFFFAOYSA-N	399.545	4.648	0	1	GJAF	
O=C1CCc2ccccc2N1CCCN1CCC(c2ccc3[nH]ccc3c2)CC1	593660	QJMDUKSLBFAKOC-UHFFFAOYSA-N	387.527	4.717	0	1	GJAF	
O=C(Nc1ccccc1C(=O)O)c1ccc(-c2cn[nH]c2)c(Oc2ccccc2)c1	13611194	HDHLJKGQNLRAMF-UHFFFAOYSA-N	399.406	4.820	0	1	GJAF	
C[C@]12C=CC(=O)C=C1C1(CC1)C[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	26499644	XDHMEZVHMQIFCZ-UCEJFMKTSA-N	378.512	4.616	0	1	GJAF	
C[C@H](O)[C@@H](C)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1	28526649	ANNVGMWEQAWULD-SJORKVTESA-N	393.506	4.832	0	1	GJAF	
CCCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1Cl	28642797	QLGJKNYVJWVZDX-UHFFFAOYSA-N	392.894	4.802	0	1	GJAF	
Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCc2ccccn2)CC3)cc1	29480007	YDALBQREGQCAPU-UHFFFAOYSA-N	389.449	4.905	0	1	GJAF	
CCC/C=C1/OC(=O)C2=C1CC[C@@H]1[C@@H](CCC)[C@]3(OC(=O)C4=C3CCC=C4)[C@@H]21	59588661	TYSOMZQRYGBSKN-WVBPEZERSA-N	380.484	4.922	0	1	GJAF	biogenic,in-vitro
COc1cc(Sc2c(-c3cn[nH]c3)[nH]c3ccccc23)cc(OC)c1OC	95597377	GIGGGFKSCCJOBG-UHFFFAOYSA-N	381.457	4.735	0	1	GJAF	
Cn1s/c(=N/c2ccc(Br)cc2)nc1-c1ccc(Cl)cc1	103185215	LZQFTALHNNEIAA-OBGWFSINSA-N	380.698	4.797	0	1	GJAF	
Cc1ncsc1NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1	116814262	KFLALJIMRGRRSE-UHFFFAOYSA-N	392.406	4.786	0	1	GJAF	
c1ccc(CCc2cn(-c3ccccc3)c3ccc(CCc4nnn[nH]4)cc23)cc1	142928475	XCXOKNFAUKJNHT-UHFFFAOYSA-N	393.494	4.714	0	1	GJAF	
COC(=O)[C@@H]1[C@@H](c2ccc(-c3cnc4ccccc4c3)cc2)C[C@@H]2CC[C@@H]1N2C	169353042	QYQBPUFRGNLMIF-SGKWCMOWSA-N	386.495	4.641	0	1	GJAF	
COc1cc2nc(-c3ccc(-c4ccc(C(=O)O)cc4C)cc3)[nH]c2cc1OC	586880389	YHSCOZRJAMWVTL-UHFFFAOYSA-N	388.423	4.921	0	1	GJAF	
COC(=O)c1ccc(-c2nc3ccc(O)c4c3c(c2C)-c2ccccc2C4=O)cc1	586991249	IUAUELUUUXTIIG-UHFFFAOYSA-N	395.414	4.914	0	1	GJAF	
c1ccc2c(c1)nc(-c1cscn1)n2Cc1nc2ccc3ncccc3c2[nH]1	587029066	GTPUUNODFLRBAB-UHFFFAOYSA-N	382.452	4.633	0	1	GJAF	
c1ccc2c(c1)ncc1nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c12	587029404	NQPDBXHEHPXENW-UHFFFAOYSA-N	382.452	4.633	0	1	GJAF	
O=C1CSc2ccc(-c3nc4cc(Cl)cc(Br)c4[nH]3)cc2N1	587043328	KPIIGDKEZDSXPB-UHFFFAOYSA-N	394.681	4.690	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c2c1	587112434	MSLIINLRBMHXSA-UHFFFAOYSA-N	385.345	4.974	0	1	GJAF	
O=C(Nc1ccccc1)c1ccc(-c2nc3cnc(C(F)(F)F)cc3[nH]2)cc1	587243789	IGYQZOLRDAQXMC-UHFFFAOYSA-N	382.345	4.896	0	1	GJAF	
CC(C)[C@@]1(Cc2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587334873	FXXJSKAPEVPIOW-ISKFKSNPSA-N	391.442	4.923	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc(Br)ccc1F)(C1CC1)O2	587382874	VEQXKINDGJNSDS-IBGZPJMESA-N	390.252	4.750	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCC)([C@@H](C)NC(=O)OC(C)(C)C)CC2=O	587471553	SZFLGHGVMKDOPT-PEBXRYMYSA-N	391.508	4.762	0	1	GJAF	
Cc1ccc(-n2nc(C)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2O)cc1	587513495	APHJKVDEQDWTTO-NRFANRHFSA-N	388.467	4.780	0	1	GJAF	
O=C1C[C@@](Cc2ccccc2)([C@H]2CCCNC2)Oc2c1ccc1c2CCCC1	587524902	MIXZRCNVLKUAMR-CPJSRVTESA-N	375.512	4.512	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cccnc2)o1	587587900	QLWUSJCLGGENJS-REWPJTCUSA-N	385.375	4.750	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCC1CC1	587592186	IWAORUGZDZDJBS-URXFXBBRSA-N	388.419	4.884	0	1	GJAF	
COCCCc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587597792	RVPULIIRDXYPDB-ZJSXRUAMSA-N	390.435	4.674	0	1	GJAF	
O=C(c1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1)C1CC1	587604033	UDKTWCYAAYJRGC-YKSBVNFPSA-N	386.403	4.688	0	1	GJAF	
Cc1c(Cl)ccnc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587691404	FRQRUNWKOGZPSD-XYZCENFISA-N	383.692	4.743	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnc3ccc(F)cc23)N1	587735790	VHEXCQRYXWURMV-OVWNDWIMSA-N	389.243	4.899	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCCCC3)o2)N1	587765274	JAUGPSBADFUXND-CWTRNNRKSA-N	393.300	4.795	0	1	GJAF	
COc1c(C)cc(C)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587808916	RIZBHNAQOQVQIL-SGTLLEGYSA-N	378.285	4.837	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C2=Cc3ccccc3OC2)N1	587836842	XWAZCNBCWWMCQN-YUNKPMOVSA-N	388.280	4.814	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(Br)cc1	587866958	NWMCUTGOYDUSBQ-UHFFFAOYSA-N	398.182	4.724	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1cc(C)c(Br)cn1	587869239	DTJWRFLRDKKNGB-UHFFFAOYSA-N	376.229	4.543	0	1	GJAF	
COc1cc(C2(c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)CC2)ccc1C	587925553	BCRYNZUFJNBRPF-UHFFFAOYSA-N	384.483	4.791	0	1	GJAF	
Oc1cc(-c2ccccc2Cl)c(O)n1-c1cnc(Cc2ccc(F)cc2)nc1	587944406	BORIIDWMFFXJET-UHFFFAOYSA-N	395.821	4.729	0	1	GJAF	
Cc1nc(-c2ccccc2F)sc1COc1ccc2c(c1)OC[C@@H]2CC(=O)O	653745767	RKOFUJSGUIZLCM-ZDUSSCGKSA-N	399.443	4.787	0	1	GJAF	
O=C(Nc1nc2cc(-c3ccc(Cl)cc3)ccn2n1)c1cccc(Cl)c1	1857554314	PHDFQLRPTALQTE-UHFFFAOYSA-N	383.238	4.955	0	1	GJAF	
CC[C@@H]1CN(Cc2ccccc2)c2cc(-c3cnc(C)cn3)ccc2N1C(C)=O	1857640015	ZMMRLWSKMGPWLJ-OAQYLSRUSA-N	386.499	4.604	0	1	GJAF	
COc1ccccc1CNc1nc(NCc2ccccc2)nc2ccsc12	61926175	JWZLUQCEWHPACX-UHFFFAOYSA-N	376.485	4.924	0	3	GJAF	
COc1ccc(CN2C(=O)[C@H](n3ccc4ccccc43)c3cc(F)ccc32)cc1	206027201	CRUMOHJBKCTTAL-HSZRJFAPSA-N	386.426	4.925	0	3	GJAF	
O=[N+]([O-])C(=C(Nc1ccccc1)Nc1ccccc1)/C(Cl)=C(\Cl)[N+](=O)[O-]	1860610	PAQPKOLICMDGJW-SQFISAMPSA-N	395.202	4.580	0	1	GJAF	
CC(C)=CCc1c([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2ccoc2c1O	13303766	GDFJFPKEJHPJKD-GOSISDBHSA-N	380.396	4.765	0	1	GJAF	biogenic
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@@H]1C[C@@H](C(C)C)C=C[C@@]1(C)O2	15210057	YGCRQAOHADEOEC-XAPDGSRCSA-N	386.488	4.681	0	1	GJAF	endogenous,in-man
O=C1Oc2ccc3ccccc3c2C[C@@H]1C(=O)c1cccc(Br)c1	40422367	PTVHFSFDSHCTAW-QGZVFWFLSA-N	381.225	4.563	0	1	GJAF	
COc1ccc2c(c1)C(C)(C)[C@H]1COc3ccc4c(=O)c(C)c(C)oc4c3[C@H]1N2	49792524	XDGKSXOYJKOFID-UWJYYQICSA-N	391.467	4.871	0	1	GJAF	
O=c1ccn2nc(Oc3ccc(F)cc3F)ccc2c1-c1c(F)cccc1F	68267187	SOVZJLPDHNBNIT-UHFFFAOYSA-N	386.304	4.710	0	1	GJAF	
Fc1ccc(F)c(CNc2nnnn2-c2cccc(Cl)c2Cl)c1Cl	71341150	HSUGNIHXEJYCDX-UHFFFAOYSA-N	390.608	4.513	0	1	GJAF	
CC(=O)O[C@@H]1C(=O)C(C)=C(CC[C@H](C)CC(=O)O)[C@]2(C)CCCC(C)(C)[C@@H]12	75612968	XGQQRJZRTBKBRM-RCYRQGOOSA-N	378.509	4.541	0	1	GJAF	biogenic
COc1cc(C(=O)NCc2cccc(-c3ccccc3)c2)ccc1-n1cnc(C)c1	96911119	QBWUMDIDUYZQRG-UHFFFAOYSA-N	397.478	4.786	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](CCCCCOC(=O)c1ccccc1)N(C)CC2	96923154	XGCGYUIYBYORKN-OAQYLSRUSA-N	397.515	4.650	0	1	GJAF	
O=c1[nH]c(=O)c(Cc2ccccc2Cl)c([C@H]2CC[C@@H](c3ccccc3)CC2)[nH]1	101598465	ZSNKKDSKVQXBTH-QAQDUYKDSA-N	394.902	4.749	0	1	GJAF	
Cc1ccc(/C(=C/C(=O)NCCc2ccc(O)cc2)c2ccnc(Cl)c2)cc1	103186098	VBRRDHFYKGUZJW-QNGOZBTKSA-N	392.886	4.540	0	1	GJAF	
Cc1nc(N[C@@H](C)c2cccc(C(=N)N)c2)cc(-c2ccc3ncsc3c2)n1	142195637	AXTZUUZLKVLJOT-LBPRGKRZSA-N	388.500	4.519	0	1	GJAF	
COc1cc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2cc1F	586957677	ALWTYAFZEXOOKP-MUUNZHRXSA-N	394.471	4.749	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cc4ccccc4oc3=O)nc3ccc(O)c1c23	586992973	CGKHQEWBSROCOP-UHFFFAOYSA-N	391.382	4.925	0	1	GJAF	
CC(C)(C)OC(=O)Nc1nc(Cc2nc3ccc(C(C)(C)C)nc3[nH]2)cs1	587019973	ABMNHACGAADDHD-UHFFFAOYSA-N	387.509	4.650	0	1	GJAF	
Cc1oc(-c2ccsc2)nc1Cc1nc2ccc(Br)c(O)c2[nH]1	587026415	DTFUKNUYLFTWTR-UHFFFAOYSA-N	390.262	4.647	0	1	GJAF	
CCOc1cc(/C=C\c2nc3c(F)cnc(Cl)c3[nH]2)ccc1OC(F)F	587131407	ZYTONFBACMFZKZ-XQRVVYSFSA-N	383.757	4.921	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2ccc(Cl)cc21	587380224	RAHBEQICOXEZTP-QHCPKHFHSA-N	389.838	4.684	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccc(Br)c1Cl)[C@@H](C2)C3=O	587413400	OBDSVJKHCPCDEM-GTNSWQLSSA-N	379.637	4.600	0	1	GJAF	
COc1cc2c3c(c1)O[C@](Cc1ccccc1)([C@H]1CCOC(C)(C)C1)[C@@H](C2)C3=O	587455067	IGCLATPFCZLFBE-JVFUWBCBSA-N	392.495	4.629	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cnn(-c3ccc(F)cc3)c1C)CC2=O	587471681	MERKLVSNNVIAGR-HSZRJFAPSA-N	394.446	4.859	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCN(Cc3ccccc3)[C@H](C)C1)CC2=O	587478656	SPQIIPUIGQJOBK-OSPHWJPCSA-N	379.500	4.733	0	1	GJAF	
O=C1C[C@@H](CCc2cncc(Br)c2)Oc2c1ccc1c2CCCC1	587496498	HOXXMICOSIKDLB-MRXNPFEDSA-N	386.289	4.690	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncc(Cl)cc2Cl)N1	587701382	XFHYJSOHNJYUNK-WJWGPLDTSA-N	390.083	4.914	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(F)cnc2Cl)N1	587736912	XGOWJCZGUCSTSV-PWJLMRLQSA-N	387.655	4.573	0	1	GJAF	
CCOC(=O)[C@@H]1CCC[C@H]([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)C1	587792266	BEMITNWTEBRIAY-ZVZLLHMNSA-N	398.316	4.533	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]nc2-c2ccccc2)N1	587795815	OQBKXUZJFNZKGU-WYRIXSBYSA-N	386.268	4.602	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCO[C@H](c3ccccc3)C2)N1	587833831	PCRCYUVKWHGQMS-ASUYLVSUSA-N	390.296	4.869	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)NC1CCCCC1	587864956	WRGFALVWIOSZHS-UHFFFAOYSA-N	383.439	4.633	0	1	GJAF	
FC(F)(F)c1cccc2c1[C@@]1(CCCc3ccccc31)NCC21CCOCC1	962959042	PIOPTPXRBVKIQK-QFIPXVFZSA-N	387.445	4.937	0	1	GJAF	
FC(F)(F)[C@@]1(c2cccc(Cl)c2Cl)NCCc2nc3ccccn3c21	962984633	FGXHEVRPOYKMEP-INIZCTEOSA-N	386.204	4.593	0	1	GJAF	
c1ccc([C@@]2([C@H]3CCCc4ccccc43)NCCc3nc4ccccn4c32)cc1	962986816	KQLNKYHGFZIBNN-NVQXNPDNSA-N	379.507	4.844	0	1	GJAF	
CC(C)NC(=O)[C@@]1(C)CCCCN1Cc1ccc(OCc2ccccc2)cc1	61908190	LEYWHNPBRHZSND-XMMPIXPASA-N	380.532	4.535	0	3	GJAF	
C[C@]1(C(=O)Nc2ccc(Cl)c(Cl)c2)CCN1C(=O)CCC1CCCC1	61926859	MDQHXGRRFMNKMQ-LJQANCHMSA-N	383.319	4.893	0	3	GJAF	
CCc1cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c2c(n1)CCC2	599877	BNXAXVJFBCFNDN-UHFFFAOYSA-N	397.482	4.559	0	1	GJAF	
C1=C(c2c[nH]c3ccccc23)CC[C@@H](CCN2CCN(c3ccccn3)CC2)C1	605155	BGGRCSFPGZVYNU-FQEVSTJZSA-N	386.543	4.959	0	1	GJAF	
O=C(O)C[C@H](Sc1ccccc1NC(=O)CC1CCCC1)c1cccnc1	13589269	RBCKASPGQGTNLC-IBGZPJMESA-N	384.501	4.909	0	1	GJAF	
O=C(N[C@H](Cc1ccccc1)c1ncc[nH]1)C(c1ccccc1)c1ccccc1	13741265	OXWGOFHIZVUDGE-JOCHJYFZSA-N	381.479	4.642	0	1	GJAF	
CCOc1cc2c(cc1O)C(=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12	26493363	BFVRIFSFSLMCSR-MNXOULMBSA-N	386.488	4.609	0	1	GJAF	
COc1ccc2nc(N[C@@H]3C[C@@H]4C[C@H]3[C@H](NCc3ccsc3)C4)cc(C)c2c1	28950864	VQOMNSKUNPUMQB-DGEVVOEJSA-N	393.556	4.982	0	1	GJAF	
COc1ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)cc1O[C@H]1C[C@H]2CC[C@@H]1C2	29568397	RJSXJUGBWBWHSB-QUJCMNEKSA-N	378.428	4.504	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	33820776	IJKCGHHONSZERK-KTQBPGPASA-N	390.564	4.686	0	1	GJAF	
CC(C)(C)c1ncc(OCCCc2nc(-c3ccc(F)cc3Cl)no2)cn1	40974706	GASFAQIEJVLYMT-UHFFFAOYSA-N	390.846	4.628	0	1	GJAF	
CCCN(CCC)c1c(C)nc(-c2c(OC)cc(Cl)cc2OC)nc1OC	40975697	LFRGIXCYYJTHTK-UHFFFAOYSA-N	393.915	4.758	0	1	GJAF	
COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3cccc(F)c3)o2)c1C	45256125	DMJOYPKVKLJUEE-UHFFFAOYSA-N	384.798	4.699	0	1	GJAF	
CCC(CC)COc1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2	66259967	WBPWGFWTMGWTGP-OAHLLOKOSA-N	378.774	4.946	0	1	GJAF	
Cc1ccccc1CNc1ncnc2c1nc(-c1ccccc1)n2C[C@@H]1CCCO1	82180100	TYWAIMJTIMCARG-FQEVSTJZSA-N	399.498	4.593	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1Oc1cc(CCc2ccccc2)[nH]c(=O)c1Br	95588559	SMXPCJRIDCOTHO-PBHICJAKSA-N	390.321	4.880	0	1	GJAF	
COP(=O)(OC)[C@@H](OC(=O)COc1ccccc1Cl)c1cccs1	103192153	VETRYRYOPBBRNT-OAHLLOKOSA-N	390.781	4.508	0	1	GJAF	
OC1=C2C(=Nc3nc(-c4cccc(Cl)c4)nn3[C@H]2c2ccncc2)CCC1	103632991	SDZCPUDWWNAWSO-SFHVURJKSA-N	377.835	4.665	0	1	GJAF	
O=C(Nc1cc[nH]c(=O)c1)c1cc(C(F)(F)F)ccc1Oc1ccc(F)cc1	143434285	URUKPZGNTWPRGW-UHFFFAOYSA-N	392.308	4.577	0	1	GJAF	
Cc1cccc(NC(=O)[C@]23CCC[C@](NC(=O)c4cccc(Cl)c4)(CC2)C3)n1	169710868	AXIQDNJOMGBWRL-YADHBBJMSA-N	397.906	4.505	0	1	GJAF	
COc1cc(OC)c2c(=O)c(-c3ccc(OCC=C(C)C)c(OC)c3)coc2c1	215983715	ZMHPYTBAMHMURX-UHFFFAOYSA-N	396.439	4.831	0	1	GJAF	
FC1(F)CCN(c2cc(-c3n[nH]c4ccc(-c5ccsc5)cc34)ncn2)CC1	225560201	GBKRUOXADLJQDZ-UHFFFAOYSA-N	397.454	4.984	0	1	GJAF	
CC(C)(C)CCN1C[C@@H]2CC[C@@H](NC(=O)c3cc(Cl)cc(Cl)c3)[C@H]2C1	254042204	CQYPPZZPYNNPJM-DOPJRALCSA-N	383.363	4.870	0	1	GJAF	
N[C@@H](Cc1cccc(Br)c1)c1nc2cc(Cl)cc(Cl)c2[nH]1	586984550	SHJAGXNSFMDGLI-LBPRGKRZSA-N	385.092	4.875	0	1	GJAF	
Clc1nccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12	586984605	HIKNSSQZDISQPG-OAHLLOKOSA-N	391.700	4.559	0	1	GJAF	
Nc1c(-c2nc3cc(Cl)ncc3[nH]2)sc2cc(Br)ccc12	587030816	IWCUBLUGEQHIDD-UHFFFAOYSA-N	379.670	4.838	0	1	GJAF	
C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccnc(Br)c2[nH]1	587068561	CQVCKOIDSHBGHG-SECBINFHSA-N	378.657	4.750	0	1	GJAF	
NC(=O)c1ccc2[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc2c1	587071885	UGUIYHSLKVFWOF-UHFFFAOYSA-N	377.831	4.561	0	1	GJAF	
Cc1nc2[nH]c(-c3ccc4nc(C(F)(F)F)[nH]c4c3)nc2cc1Br	587120634	RAMFBSPDTPHAFH-UHFFFAOYSA-N	396.170	4.591	0	1	GJAF	
CC(C)(CCC(=O)O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587352522	MIPGOZVGGUNGSY-DENIHFKCSA-N	386.419	4.540	0	1	GJAF	
COc1cc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)ccc1SC(F)F	587381271	FMUIYZFAOCPNTE-IBGZPJMESA-N	379.428	4.781	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccs1)([C@H]1O[C@H]1c1ccccc1)O2	587414703	VBVGVTPCBZTTOU-BVSLBCMMSA-N	377.465	4.640	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccccc1NC(=O)OC(C)(C)C)[C@@H](C2)C3=O	587433798	WRLFBZWONCLBNJ-MGPUTAFESA-N	381.428	4.531	0	1	GJAF	
C[C@]1(c2cnn(C3CCCC3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587580513	IMSZNJLLGALDEQ-NFBKMPQASA-N	390.439	4.581	0	1	GJAF	
Cc1ccccc1-n1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1	587584032	YNNQQJUIXKOPQL-XUZZJYLKSA-N	398.418	4.589	0	1	GJAF	
COc1cc(C)ccc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589778	AFYWFRLLLVFCPQ-NZQKXSOJSA-N	376.408	4.586	0	1	GJAF	
O=C(c1ccccc1Cl)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587657484	VXAHONVMNJFFFR-UHFFFAOYSA-N	378.790	4.545	0	1	GJAF	
COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(F)c1	587726424	XIZGEQHMBJIPPY-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
CC(=O)C[C@]1(c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587812599	JJGUUXVAUMVHCT-ZUOKHONESA-N	390.296	4.654	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CCc2ccc3c(c2)CCO3)N1	587834847	MOWRFVKWGNYTBL-HXPMCKFVSA-N	390.296	4.731	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(S)[nH]c3ccccc23)N1	587844517	NZHFESBKRDAPCP-XYZCENFISA-N	391.309	4.982	0	1	GJAF	
Cc1cn2c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(C)nc2s1	587858215	ZNBGJGBAHUKOGM-AYVTZFPOSA-N	394.313	4.538	0	1	GJAF	
Fc1ccccc1-n1cc([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cn1	962723188	YNTNCKQEUIVMGT-AOMKIAJQSA-N	397.494	4.604	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCC(F)F)c(OC)c2)N1	962964945	ZIAFSRHVRAUWLL-LHSJRXKWSA-N	386.442	4.834	0	1	GJAF	
O=c1c2cc(F)ccc2nc(SCc2ccccc2)n1Cc1cccs1	1857569032	SZBDNXDCOLEPCF-UHFFFAOYSA-N	382.485	4.938	0	1	GJAF	
O=C(O)CCCCCCCCn1nc(-c2ccccc2)n(-c2ccccc2)c1=O	13727530	NOCXXJRZCXQUCC-UHFFFAOYSA-N	393.487	4.516	0	1	GJAF	
CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1	13835080	DBDZAAXTSNZZAV-AWEZNQCLSA-N	385.451	4.804	0	1	GJAF	
COc1ccc(C[C@@H](c2ccccc2)N2CCN(C3CCCCC3)CC2)cc1	39233838	JNPGYEYFROXAKK-VWLOTQADSA-N	378.560	4.929	0	1	GJAF	
COc1cc2c(cc1OC)CC(NCc1ccc(-c3ccc4nc[nH]c4c3)cc1)C2	45314567	SMISVRMZWPTDCK-UHFFFAOYSA-N	399.494	4.504	0	1	GJAF	
O=C(/C=C/c1cccc(F)c1)NCCCNc1ccnc2cc(Cl)ccc12	95595266	YRYDEHFITMDHDH-VMPITWQZSA-N	383.854	4.659	0	1	GJAF	
Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)ccc1OCCO	103234972	FWYNMEPMLJULGR-DYESRHJHSA-N	384.541	4.847	0	1	GJAF	
COc1ccc([C@@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@@H](C)[C@@H]2C)cc1OC	103237802	YCVPIUIGBBJALE-IRTBSJMASA-N	386.444	4.526	0	1	GJAF	
O=C(O)[C@@H](Nc1cc(N2CCCCC2)nc2ccccc12)c1ccc(F)cc1	299823514	DVCNBCXTTFFTCI-NRFANRHFSA-N	379.435	4.602	0	1	GJAF	
Cc1ccc(C(=O)Nc2cccc3cc(Oc4cncc(C(N)=O)c4)ccc23)cc1	299837867	SETQPKYYWQWFIA-UHFFFAOYSA-N	397.434	4.687	0	1	GJAF	
O=C(c1ccc(Nc2ccccn2)c(Cl)c1)N1CCC(N2CCCCC2)CC1	299870699	WSWVXJNMXOYWDH-UHFFFAOYSA-N	398.938	4.569	0	1	GJAF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1	586882501	WEEFFLIVBGQQRV-UHFFFAOYSA-N	382.423	4.660	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@H](c1ncccc1O)CC3	586987791	GITLUIJBZOVTCM-CYBMUJFWSA-N	394.430	4.525	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3nc(Br)sc3C3CC3)[nH]c2c1	587012855	LQLLGZKKVOXUJY-UHFFFAOYSA-N	392.278	4.503	0	1	GJAF	
Cc1cc(Cl)cc2nc(Cc3csc(NC(=O)OC(C)(C)C)n3)[nH]c12	587019834	XGYXTQHTQAMQFO-UHFFFAOYSA-N	378.885	4.919	0	1	GJAF	
O=C(O)c1cccc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c12	587151574	RSMSXARRSQNXJF-IBGZPJMESA-N	380.350	4.708	0	1	GJAF	
Fc1cc(C(F)(F)F)c2[nH]c(-c3cc(Br)cnc3F)nc2c1	587177864	CYUPKXNFHWKXMN-UHFFFAOYSA-N	378.098	4.684	0	1	GJAF	
Clc1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1	587183532	DKWHASOPFUFJJL-DAXSKMNVSA-N	380.616	4.991	0	1	GJAF	
COc1cccc(-c2nc3ccccn3c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587393533	IOCLRJFLZSVRNX-FQEVSTJZSA-N	399.450	4.607	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OCc4ccccc4F)cc1)[C@@H](C2)C3=O	587425996	JQVLYBSNBRQFNH-YADARESESA-N	390.410	4.902	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1nc(C(C)C)cs1)[C@@H](C2)C3=O	587448690	BJCUVOXOXYIKLJ-GAJHUEQPSA-N	391.492	4.966	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Br)ncc1Cl)CC2=O	587460177	RXOJXSVYUCMIRW-HNNXBMFYSA-N	396.668	4.862	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC(C)([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587511927	AVBFHVVUJJKEBH-FQEVSTJZSA-N	399.531	4.936	0	1	GJAF	
C[C@]1(c2oc3ccccc3c2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587574971	HLMQFKOXUFVOHG-MBSDFSHPSA-N	387.391	4.598	0	1	GJAF	
CCCC[C@@]1(CCCCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587604646	UYSSDPKRDLPNAD-OFNKIYASSA-N	398.455	4.928	0	1	GJAF	
C[C@H](N=O)[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587743859	YFZIXIRSLBGTEH-SOZUMNATSA-N	377.257	4.521	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(COCc2ccccc2)N1	587801806	NPJWGJFFDQGURC-DJJJIMSYSA-N	378.285	4.554	0	1	GJAF	
COc1ccccc1C[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587806337	IACXHTZEJCSZGT-BUXKBTBVSA-N	378.285	4.589	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1c(-c2ccccc2)noc1C	587871066	YMHGWRFEWDSFFK-UHFFFAOYSA-N	391.402	4.740	0	1	GJAF	
COc1ccc2c(c1)C[C@@H](c1nc3ccc(Br)c(F)c3[nH]1)CC2	587938627	ZWWYIRYUPCAAPJ-NSHDSACASA-N	375.241	4.746	0	1	GJAF	
Oc1cc(-c2ccccc2)c(O)n1-c1nn(COc2ccccc2F)cc1Cl	587944984	FZSMKAJJJMYILZ-UHFFFAOYSA-N	399.809	4.581	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CC(C)(C)Cc2oc(C)c(C(C)=O)c21	963632608	GCJNILYSEKRWHL-RZFZLAGVSA-N	397.515	4.558	0	1	GJAF	
CC(C)CNC(=O)c1ccc2cc(C(=O)NCC(C)C)c3sccc3c2c1	1857547668	FHVNBSMZOZAWOR-UHFFFAOYSA-N	382.529	4.826	0	1	GJAF	
Cn1nc(O[C@@H](CN)c2ccccc2)c2cc(-c3ccccc3Cl)ccc21	1857620446	XCRCNOARVDCBJC-NRFANRHFSA-N	377.875	4.973	0	1	GJAF	
CCSc1nc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc2o1	3633489	HREYEFYLXRQFFN-UHFFFAOYSA-N	398.532	4.724	0	1	GJAF	
COc1ccc(-c2nnc3c4ccccc4c(OCc4ccccc4)nn23)cc1	13559965	KRDSLYOCDNHTQW-UHFFFAOYSA-N	382.423	4.532	0	1	GJAF	
CC(=O)N[C@@H](C)c1cc(-c2cnc(Oc3ccc(OC(C)C)cc3)s2)no1	35259988	VKUWGEGVBYLQIB-LBPRGKRZSA-N	387.461	4.575	0	1	GJAF	
CCOC(=O)C[C@H](Sc1nc2ccccc2[nH]1)C(=O)c1ccc(Cl)cc1	39204965	FZIDJKVMIVPZDO-INIZCTEOSA-N	388.876	4.513	0	1	GJAF	
FC(F)(F)c1ccc(OC2[C@H](n3ccnc3)CCC[C@H]2n2ccnc2)cc1	40865889	DNBQVPSYYPANAF-IAGOWNOFSA-N	376.382	4.512	0	1	GJAF	
O=C(c1cccs1)c1nc(NCc2cccnc2)nc2cc(Cl)sc12	49033516	HWFLOIWTEDBAFA-UHFFFAOYSA-N	386.889	4.644	0	1	GJAF	
On1nc(Cc2ccc3ccccc3c2)c(C2CCNCC2)c1-c1ccccc1	49089372	AFZNXCWGLJTTOK-UHFFFAOYSA-N	383.495	4.998	0	1	GJAF	
COC(=O)C(C)(C)[C@H](c1ccc(Nc2nc3ccccc3o2)cc1)n1ccnc1	71315853	SLBYEQHFJAGNLI-IBGZPJMESA-N	390.443	4.557	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2cccc(C)c2)n1	82147001	FHDNYLSZHZFXFR-OKZBNKHCSA-N	380.536	4.781	0	1	GJAF	
CCc1c(C)sc(NC(=O)c2ccc(-c3cccnc3)cc2)c1C(=O)OC	95602916	MAFBNVWWFVKOKC-UHFFFAOYSA-N	380.469	4.720	0	1	GJAF	
O=S(=O)(c1ccccc1)[C@H]1C[C@@H]2O[C@@H]1C(c1ccccc1)=C2c1ccccc1	101078751	KAXFQSVSPWDWLG-HFMPRLQTSA-N	388.488	4.611	0	1	GJAF	
Cc1ccc(-c2cs/c(=N\c3ccccc3)n2NC(=O)c2ccncc2)cc1	102953691	WSGWHLZCADMJCE-GYHWCHFESA-N	386.480	4.536	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	118914414	XNTYYYINMGRBQW-USXAFTQMSA-N	388.548	4.894	0	1	GJAF	
Cc1nc(N[C@@H](C)c2cccc(NC=O)c2)cc(-c2ccc3ncsc3c2)n1	142124328	VNNYQSRUINBLMN-ZDUSSCGKSA-N	389.484	4.803	0	1	GJAF	
COc1cc2cc(-c3ccccc3F)n(Cc3cccc(C(=O)O)n3)c2cc1F	169701322	OXYUWLNOROEKTI-UHFFFAOYSA-N	394.377	4.737	0	1	GJAF	
Cc1cc(C(=O)NCc2ccc(Oc3ccc(Cl)cc3O)c(Cl)c2)no1	169701483	YGWUVEHWSJSEOT-UHFFFAOYSA-N	393.226	4.718	0	1	GJAF	
O=C(Nc1cc(Cl)c(O)cc1O)C1(c2cccc(C(F)(F)F)c2)CCC1	473119917	NUKKTQMMWJSAOH-UHFFFAOYSA-N	385.769	4.830	0	1	GJAF	
O[C@H]1C[C@H](c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c2ccccc21	586903853	QOYVCRMOBNPPAO-GWCFXTLKSA-N	397.194	4.913	0	1	GJAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Cl)c(F)cc2[nH]1	587111412	CCGWHTKPKRLQCP-KRWDZBQOSA-N	399.775	4.774	0	1	GJAF	
CC(C)(C)Oc1cc(-c2nc3cccc(Br)c3[nH]2)c(N)cc1F	587135830	FMQQYTVNSCCRMA-UHFFFAOYSA-N	378.245	4.891	0	1	GJAF	
N[C@H](Cc1nc2cc3ccccc3cc2[nH]1)c1ccc(Br)cc1F	587144036	HPLKCRICKKHYBE-MRXNPFEDSA-N	384.252	4.860	0	1	GJAF	
Cc1ccc2c(ccc3nc(C[C@H](N)c4ccc(Br)cc4F)[nH]c32)n1	587145334	WWZJAGXGXVVLIF-HNNXBMFYSA-N	399.267	4.564	0	1	GJAF	
Cc1ccc(/C=C\c2nc3ccc(I)cc3[nH]2)cc1F	587146734	UOLXAVDKRTUWJP-DAXSKMNVSA-N	378.188	4.785	0	1	GJAF	
CCc1ccccc1NC(=O)c1nc2cc(Cl)c(OC(F)(F)F)cc2[nH]1	587240196	APUNVBOUXOZILQ-UHFFFAOYSA-N	383.757	4.930	0	1	GJAF	
C[C@@]1(C(=O)c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587329577	CWMAWUJVTOUCON-NFBKMPQASA-N	394.373	4.671	0	1	GJAF	
COc1cccc(-c2cc(-c3c[nH]c(=N)nc3C)nc3c2oc2ccccc23)c1	587363501	SEIOPJPPELFHKN-UHFFFAOYSA-N	382.423	4.835	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1c(N)sc3c1CCC3)O2	587413608	HRYGARHAROXTJP-HSZRJFAPSA-N	390.508	4.619	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)Cc2ccc(Br)cc2C1	587458133	QBVXCWDWAACHQB-FQEVSTJZSA-N	387.273	4.610	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(OC)c(Cl)cc1OC)CC2=O	587459819	INCLCXQHGYHVLP-SFHVURJKSA-N	376.836	4.722	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1ccc(C)c(C)c1)CC2=O	587470883	OZXLGGLMVPUFFK-HSZRJFAPSA-N	381.472	4.714	0	1	GJAF	
CCCOc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587594367	HAGUZLHPVVJXKY-OFNKIYASSA-N	376.408	4.884	0	1	GJAF	
CC(C)c1cc(O)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587605930	BUPODIHWWWUYQQ-REWPJTCUSA-N	376.408	4.924	0	1	GJAF	
COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(Cl)c1	587697216	RYNLSXXZQFZAGB-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
CCOc1ccc(F)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587733289	QGAFYUPIKZPRMV-MLCYQJTMSA-N	382.248	4.750	0	1	GJAF	
C[C@H]1Cc2ccc(F)cc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587733929	PEMWMVWAJFFAEV-ZDCWMAILSA-N	378.260	4.697	0	1	GJAF	
CC[C@H](C)[C@@H]1CC(=O)C[C@@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587816752	CNRAANPUBHBCPV-XPRARXKLSA-N	382.317	4.733	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(C)(C)Cc3occc32)N1	587835053	UHQXTYAGHHZURJ-WLRWDXFRSA-N	378.285	4.931	0	1	GJAF	
Cc1cc(C)c2c(c1)[C@]1(CCO2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587836440	UTMQAVJBKVLPBN-RNODOKPDSA-N	390.296	4.765	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](C)Oc3ccccc32)N1	587851294	VIRGBZRYWQADTC-CRTZDJKQSA-N	376.269	4.537	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H]1CCO[C@@H]1c1ccccc1	587870884	USCUDQVUTPMZFP-GHTZIAJQSA-N	380.419	4.506	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(C(=O)OC)c1c[nH]c2ccc(Cl)cc12	963222582	BNRNTHMVJUGIQA-CMJOXMDJSA-N	396.918	4.895	0	1	GJAF	
COc1ccc(OC)c(-c2cn3nc(-c4cn(C)c5ccccc45)sc3n2)c1	1857610969	CUOJOIRFZTVRBC-UHFFFAOYSA-N	390.468	4.634	0	1	GJAF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3CCC4=C(CNC4=O)[C@]3(C)[C@@H](O)C[C@H]21	2356798101	OWPJQTKOJMIZBS-NPHGXSHASA-N	385.592	4.843	0	1	GJAF	
Clc1ccc(I)c2[nH]c(Br)c(Cl)c12	2356803647	XHLJIGLSWFDHJR-UHFFFAOYSA-N	390.833	4.842	0	1	GJAF	
CC(=O)N[C@@H](c1cccc(F)c1)c1nc(-c2cnc3ccccc3c2)cs1	61906377	LAZGQGXHDLZOGM-FQEVSTJZSA-N	377.444	4.723	0	3	GJAF	
CCOC(=O)c1cc2cc(OC)ccc2n1C1CCN(Cc2ccccc2)CC1	95567562	WHDVPTYFHHSZOD-UHFFFAOYSA-N	392.499	4.664	0	3	GJAF	
CCCCNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1C	2484016	VIKKCNKLGVVSQF-UHFFFAOYSA-N	394.471	4.768	0	1	GJAF	
CC1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1	13531219	YAPXNEVCWKMAIJ-UHFFFAOYSA-N	386.561	4.641	0	1	GJAF	
COc1ccc(CCNc2cc(-c3ccc(C(F)F)s3)nc(OC)n2)cc1	35826458	VTAGZIVXIZBHDV-UHFFFAOYSA-N	391.443	4.815	0	1	GJAF	
Fc1ccc(CCN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1	38322615	WKLBFENBPOHLAL-JWQCQUIFSA-N	388.530	4.911	0	1	GJAF	
CCCCc1ccc(-c2nc(CNCc3c(OC)cccc3OC)co2)cc1	72184288	GZUYFBRLBNMSJS-UHFFFAOYSA-N	380.488	4.991	0	1	GJAF	
CC(C)CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1ccncc1	100703580	ICYOSFBTMULWBW-INIZCTEOSA-N	396.516	4.929	0	1	GJAF	
O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1	100799940	RDLAXLDILGQZHL-XTQRBMIOSA-N	384.516	4.531	0	1	GJAF	
C[C@H]1CCCCN1c1cccc(-c2c[nH]c3ccc(-c4nnc(N)s4)cc23)n1	145398432	WNIIXCCZBNUGMW-ZDUSSCGKSA-N	390.516	4.709	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@@]1(C=C[C@H](C(C)C)CC1)CC2	238788203	ISOXTOAHKFZQEL-NPMXOYFQSA-N	386.488	4.825	0	1	GJAF	
O=C(CSc1nnc(-c2ccncc2)s1)Nc1c(Cl)cccc1Cl	473102982	MVGBDDOQUSWXKY-UHFFFAOYSA-N	397.312	4.638	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)[C@@H](NC(=O)OC(C)(C)C)C4)-c1ccccc1C2=O	586998151	YNCZULGBZYCUKT-KRWDZBQOSA-N	386.451	4.877	0	1	GJAF	
Clc1ncc(Br)c2nc(Cc3csc(-c4ccco4)n3)[nH]c12	587017001	GMDRLKCRADMOQV-UHFFFAOYSA-N	395.669	4.681	0	1	GJAF	
Cc1nc(-c2c[nH]cc2-c2nc3cc(F)cc(Br)c3[nH]2)cs1	587022013	UOLJFOHIAUUNCV-UHFFFAOYSA-N	377.242	4.892	0	1	GJAF	
C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1	587069337	IEBOXZLZPVKTRO-LBPRGKRZSA-N	382.826	4.918	0	1	GJAF	
FC(F)(F)c1cccc(-c2nc3ccc(I)cc3[nH]2)c1	587112937	MFRYZNJEJJIKKZ-UHFFFAOYSA-N	388.130	4.853	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3)nc2c1	587162601	XPMKHIOSWYWZBR-CHWSQXEVSA-N	389.224	4.522	0	1	GJAF	
Cc1c(NC(N)=O)cccc1-c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	587240786	WTJAMIUFUADYLY-UHFFFAOYSA-N	384.745	4.581	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Sc3nc4ccccc4[nH]3)o1)O2	587411334	SUCKOZQOYYMUNB-GOSISDBHSA-N	391.452	4.904	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OC3CCOCC3)cc1)CC2=O	587486504	LPVFIQYLALPTNC-DEOSSOPVSA-N	396.483	4.783	0	1	GJAF	
O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1c(Cl)ccc(Cl)c12	587498463	IQIVIRCPCMEVMG-HXUWFJFHSA-N	388.250	4.685	0	1	GJAF	
CC[C@]1(c2ccc3c(c2)CCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587606823	FBZFYUZNLHEMSZ-XUZZJYLKSA-N	388.419	4.594	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(Cl)cc2N)N1	587700630	VHOYWCWAHUFGKZ-XLFHBGCDSA-N	383.692	4.622	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(F)cc2)(C2CC2)N1	587728531	ATIGJVCHHGBUIZ-NSPYISDASA-N	378.260	4.915	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@H]2c2ccccn2)N1	587769402	GCPAJQHGFQBGKC-SPKLELGKSA-N	375.285	4.680	0	1	GJAF	
Cc1cccnc1[C@]1(C(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21	587771451	LSTJQMGUQURJGV-BFUOFWGJSA-N	377.301	4.725	0	1	GJAF	
COc1ccc(CC[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587804838	CBTQQFSQYZKFSF-RBZFPXEDSA-N	392.312	4.979	0	1	GJAF	
CC(=O)C[C@@]1(Cc2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587812212	JCJPZEQKAJRJRM-RBZFPXEDSA-N	390.296	4.540	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1cc3sccc3nc1Cl)N(C)[C@H](C)C2	962618770	DTCHQZBTSNHYJD-WYRIXSBYSA-N	388.920	4.933	0	1	GJAF	
Fc1ccccc1-n1cc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cn1	962723190	YNTNCKQEUIVMGT-KSFYIVLOSA-N	397.494	4.604	0	1	GJAF	
CC1(C)CCCC[C@@]12N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12	963179481	LUSNVTUTWJLJGZ-SJCJKPOMSA-N	375.818	4.753	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21CC(C)(C)Cc2oc(C)c(C(C)=O)c21	963632595	GCJNILYSEKRWHL-OZAJXLCCSA-N	397.515	4.558	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1cccc(C)c1)c1ccnc(C)c1	963635719	OABFGMPSYZGKHS-AVRWGWEMSA-N	388.511	4.542	0	1	GJAF	
Cn1cc([C@@H]2CC(c3ccccc3)=NN2C(=O)c2ccncc2)c2ccccc21	1857773162	ZURHENPDLNCGOO-QHCPKHFHSA-N	380.451	4.565	0	1	GJAF	
CCCCC[C@H](O)CCCCC[C@H](Cc1cc(O)cc(OC)c1)OC(C)=O	14772390	ZRBHQPSMRLKWPU-PZJWPPBQSA-N	380.525	4.767	0	1	GJAF	biogenic
C#C[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	16925727	CTTMENFEBDZXHA-AIOSZGMZSA-N	396.527	4.941	0	1	GJAF	
CN(C)c1ccc(-c2cc3c(cc2F)c(=O)c2c(O)nsc2n3C2CC2)cc1	28571904	MIGWMAOYFKMMLJ-UHFFFAOYSA-N	395.459	4.524	0	1	GJAF	
COc1ccc(C(=O)N[C@H]2CCCc3c2[nH]c2ccc(Br)cc32)cc1	34517363	OWFQYITVIASELA-SFHVURJKSA-N	399.288	4.746	0	1	GJAF	
C[C@H]1CCCC[C@H]1NC(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1F	82150874	CXYYEOFHFNCTEG-OXJNMPFZSA-N	396.510	4.582	0	1	GJAF	
CCN(C(=O)c1ccccc1OCc1cccc(Cl)c1)[C@@H]1CCC[C@H](N)C1	96286333	ORYQJHVDMPWBGP-RBUKOAKNSA-N	386.923	4.651	0	1	GJAF	
O=C1[C@@H]([C@@H](O)c2cccc(Oc3ccccc3)c2)CCCN1Cc1ccccc1	103282679	DSEZNUXTYXMFTI-RPWUZVMVSA-N	387.479	4.951	0	1	GJAF	
O=Cc1ccc(OCc2occc2-c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1	586900517	KTFCDGJERVTDFF-UHFFFAOYSA-N	388.210	4.916	0	1	GJAF	
CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(C(=O)O)cc2[nH]1	587033822	BLMJXIZDRNURSQ-HNNXBMFYSA-N	393.468	4.747	0	1	GJAF	
Cc1c(Br)ccc2nc([C@@H]3CSCN3C(=O)OC(C)(C)C)[nH]c12	587038665	ASNNBJNXPJYSIE-LBPRGKRZSA-N	398.326	4.616	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC2(CCc3nc4cccc5c4c(c3C2)CC5)CC1	587213527	XCBVGLHEYXYOIZ-UHFFFAOYSA-N	378.516	4.839	0	1	GJAF	
Cc1ccc(C)c2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)nc12	587238625	FKBQDSOHRRZUCX-KFCXZAFISA-N	399.535	4.735	0	1	GJAF	
COc1ccc(-c2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1OC	587399933	NRDFAHFKESOCBU-JOCHJYFZSA-N	389.451	4.968	0	1	GJAF	
O=C1C[C@H](c2c[nH]nc2-c2cc(F)cc(F)c2)Oc2c1ccc1c2CCCC1	587504067	MDGWRYGIEBBRDA-HXUWFJFHSA-N	380.394	4.940	0	1	GJAF	
COc1ccc([C@@]2(/C=C/N(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587511452	KYNSILGCDDKZSQ-DKUDOZJNSA-N	377.484	4.510	0	1	GJAF	
CC[C@]1(c2cc(C)ccc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592203	JDSLBLCNURQDDZ-XUZZJYLKSA-N	390.435	4.976	0	1	GJAF	
O=C(c1ccc2c(c1)OCCO2)c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12	587630217	WALFWYHXGNXMRY-UHFFFAOYSA-N	399.727	4.981	0	1	GJAF	
CCOC(=O)C(=O)c1c(-c2cccc(C(F)(F)F)c2)[nH]c2cccc(F)c12	587633693	IXUJKNZOIDIPJQ-UHFFFAOYSA-N	379.309	4.739	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(C)(C)Br)N1	587669606	FLDSCWKQZPUFNG-XLKFXECMSA-N	379.111	4.511	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2[nH]c3nccc-3cc2Cl)N1	587693996	GEEYFSRNMTUJHS-AYVTZFPOSA-N	394.675	4.693	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)c(O)c(Cl)c2)N1	587721267	PJGTUEMIVXPSEW-NZFNHWASSA-N	388.639	4.710	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccccn2)N1	587772011	MVNZEYMJGKIWSC-SZNDQCEHSA-N	397.291	4.809	0	1	GJAF	
COc1ccc2c(c1)CC[C@@]1(C2)N[C@H](C)Cc2ccc(F)c(Br)c21	587811857	XMXYCBWHFQGYTP-ODXCJYRJSA-N	390.296	4.515	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H](C)n1nccc1C	587860371	SHLDLBLAXVADKH-LBPRGKRZSA-N	393.274	4.662	0	1	GJAF	
O=C(O)/C=C/c1ccc([C@H]2c3ccc(O)cc3CCN2Cc2ccccc2)cc1	653720570	ULBLKFJJAZHJBO-UJZCAVEWSA-N	385.463	4.638	0	1	GJAF	
COc1cc(O)c(-c2c(C)cc(O)c3c(OC)cccc23)c2c1C(C)=N[C@H](C)C2	2356463044	MPHSSHOBWPITHI-CYBMUJFWSA-N	391.467	4.997	0	1	GJAF	
COc1ccc(-c2ccc(C(=O)NCC3CCOCC3)c3occc23)c(C)c1	61926652	CAHIGDJZPOZVPH-UHFFFAOYSA-N	379.456	4.573	0	3	GJAF	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(C)cc2)C2=C(O)CCCC2=N1	1202495	KFVKDHOIGJUIBU-LAUBAEHRSA-N	381.472	4.525	0	1	GJAF	
O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)C1CC1	13489795	KCAQQXULGXEZEX-UHFFFAOYSA-N	377.284	4.501	0	1	GJAF	
CC[C@@H]1C(=O)c2c(Cl)c(Cl)c3c(c2[C@H]1c1ccccc1)C[C@@H](C(=O)O)O3	27994264	CWSYFNKRKXSKHZ-DRZSPHRISA-N	391.250	4.736	0	1	GJAF	
O=c1c2cc(F)c(-c3cc4ccccc4[nH]3)cc2n(C2CC2)c2snc(O)c12	28569820	OPJNSXZCMYVJIF-UHFFFAOYSA-N	391.427	4.939	0	1	GJAF	
Clc1ccc([C@@]2(Cn3ccnc3)OC[C@H](c3ccccc3)O2)c(Cl)c1	28769187	VPAQNBCTASXJSU-MOPGFXCFSA-N	375.255	4.831	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=N)CC[C@@]4(C)[C@@H]3CC[C@]12C	29409469	RYXWOTWGMGJXLJ-LDRBJFAESA-N	387.612	4.785	0	1	GJAF	
c1ccc2nc(COc3ccc(-c4[nH]ncc4-c4ccncn4)cc3)ccc2c1	35826150	JCGPLVNDGNTXEC-UHFFFAOYSA-N	379.423	4.661	0	1	GJAF	
Clc1ccccc1-c1nc(CN2CCN(C/C=C/c3ccccc3)CC2)co1	64399375	VCDQHAYJOXQINI-RMKNXTFCSA-N	393.918	4.826	0	1	GJAF	
COc1ccc(C)cc1NC(=O)OC1C[C@H]2CCC[C@H](C1)N2Cc1cccnc1	100080583	IBTNWXRLAFPZCZ-RTBURBONSA-N	395.503	4.533	0	1	GJAF	
O=C(O)c1ccccc1Nc1nnc(COc2ccc(Cl)cc2Cl)s1	103177098	VRDVYHLIEWNMKQ-UHFFFAOYSA-N	396.255	4.866	0	1	GJAF	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(O)c2)C2=C(O)CCCC2=N1	103993678	XKYVSUABAAHGOZ-JOCHJYFZSA-N	389.451	4.944	0	1	GJAF	
CN(CC[C@H](c1cc2ccccc2s1)N1CCOCC1)Cc1ccccc1	148944870	PIBFRRUEZPEANJ-OAQYLSRUSA-N	380.557	4.797	0	1	GJAF	
C=[S@@](NS(=O)(=O)c1ccc(C)cc1)c1ccc(OCc2ccccc2)cc1	169727627	AFHDRECALCREPL-AREMUKBSSA-N	399.537	4.527	0	1	GJAF	
Cc1ccoc1C(=O)Nc1cccc(Oc2ccnc3cc(C(=O)O)sc23)c1	219983018	HCJNEDMEQGKAIZ-UHFFFAOYSA-N	394.408	4.941	0	1	GJAF	
COC(=O)CC(=O)OC[C@@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@H]12	238747444	IORUCXWJMANCBV-AGILITTLSA-N	386.532	4.927	0	1	GJAF	
CC(C)(O)[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1	299838715	QWEBKNRGVXJIKS-JCNLHEQBSA-N	384.911	4.791	0	1	GJAF	
Oc1c(-c2nc3cc(Br)c(F)c(F)c3[nH]2)ccc2c1CCCC2	586898001	KAUWORXRUHHVGS-UHFFFAOYSA-N	379.204	4.855	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@H](Cn1ccnc1)CCCC3	586988052	WWAHRTUUFZNQRD-OAHLLOKOSA-N	395.462	4.859	0	1	GJAF	
COc1cccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)[nH]c12	587232363	RILCYFSOHYHUAL-UHFFFAOYSA-N	394.475	4.536	0	1	GJAF	
Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc(F)cc(F)c3[nH]2)c(O)c1	587241334	ZFKBSJOXBUUKOQ-UHFFFAOYSA-N	393.393	4.703	0	1	GJAF	
CC(=O)[C@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340076	WVIDGKYATLPEDD-FYYLOGMGSA-N	394.373	4.514	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCSc3ccc(Br)cc31)O2	587412380	BIBZANVZDTZQEZ-GOSISDBHSA-N	390.302	4.696	0	1	GJAF	
COc1cc2c3c(c1)O[C@](Cc1ccccc1)(c1sccc1C)[C@@H](C2)C3=O	587452772	PJUMREJRGXCFPW-MBSDFSHPSA-N	376.477	4.951	0	1	GJAF	
COC(=O)[C@@H]1CCCc2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587527075	UQBIYOWOAAZSHW-SQJMNOBHSA-N	390.479	4.552	0	1	GJAF	
CC1=C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(F)ccc2O1	587572214	UJBGTWMFGKWLTB-NZQKXSOJSA-N	390.366	4.685	0	1	GJAF	
O=C(O)Cc1c(-c2ccccn2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587627563	CQQDESVQJOLSQY-UHFFFAOYSA-N	388.267	4.895	0	1	GJAF	
O=C(CSc1cc(Cl)ccc1Cl)n1ncc2ccc(Cl)cc2c1=O	587654508	KPCMITXJVSZGJA-UHFFFAOYSA-N	399.686	4.789	0	1	GJAF	
COc1cccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1F	587730822	YJADWHDSUFDSAY-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
COc1ccc(CC[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587775101	ZBNVPDVDORDDIG-ADLMAVQZSA-N	393.300	4.508	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]2c2cccnc2)N1	587776141	BFRNRWOKRSIQFQ-KPAZRMRSSA-N	375.285	4.680	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCOCc2ccccc2)N1	587790751	GIEKIASVJUBESJ-JLTOFOAXSA-N	392.312	4.945	0	1	GJAF	
COc1ccc([C@@H](O)[C@H](C)c2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1	587937215	OOYBUQLALVDTBS-HJPURHCSSA-N	388.467	4.988	0	1	GJAF	
CCCCCC[C@]1(C(=O)O)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962637819	PJKONFXKWWYIMS-RCZVLFRGSA-N	392.543	4.684	0	1	GJAF	
C[C@@]1(Cc2ccc(-c3ccccc3)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962906357	XWEGYNCPHXTGBM-UPVQGACJSA-N	375.443	4.550	0	1	GJAF	
O=C(Nc1cc(Cl)c2occc2c1)C1CCN(c2ncccc2Cl)CC1	1857570149	MLYMEPUIMOQVSY-UHFFFAOYSA-N	390.270	4.990	0	1	GJAF	
CC1=C[C@H](CNCc2cccnc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1	2356557383	MGJVBLWNXOIENF-PWRODBHTSA-N	396.579	4.949	0	1	GJAF	
CCCCNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(OCC)cc1	2480417	PYEQJCFCTLKLDK-UHFFFAOYSA-N	394.471	4.946	0	1	GJAF	
COc1cc2c(cc1OCc1ccccc1)[C@@H](Cc1ccc(O)cc1)N(C)CC2	38426292	SLPSBJHFCMSEKN-HSZRJFAPSA-N	389.495	4.752	0	1	GJAF	
Cc1cc(F)ccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1F	66259957	YZBCKGRTLJAHFB-UZHQLRPZSA-N	385.454	4.892	0	1	GJAF	
CCN(Cc1ccccc1)C(=O)c1cnc(N(C)CC)nc1-c1cccc(C)c1	82216933	PBJSWQPUOYEBSK-UHFFFAOYSA-N	388.515	4.570	0	1	GJAF	
CNc1nc(-c2cc(OC)c(OC)c(OC)c2)c(-c2ccc(OC)cc2)s1	95561450	VDNOUNWUFUPYNL-UHFFFAOYSA-N	386.473	4.553	0	1	GJAF	
O=C(CNC(=O)c1ccc(C2CCCCC2)cc1)N[C@@H]1CCCc2ccccc21	148834126	SEJNBCOCDTVEAV-HSZRJFAPSA-N	390.527	4.658	0	1	GJAF	
Cc1ccncc1N1C(=O)N(c2ccc3ncsc3c2)[C@@H](C(F)(F)F)[C@H]1C	169706612	RLSJJXLVBPZKRJ-BDJLRTHQSA-N	392.406	4.766	0	1	GJAF	
COC(=O)c1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2c1	224715982	WLVBOPDJPBTRNE-UHFFFAOYSA-N	397.478	4.793	0	1	GJAF	
Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CC3CC3)C[C@@H]1O2	299860309	JANNWATVAWEGEY-DQEYMECFSA-N	377.528	4.920	0	1	GJAF	
N=c1[nH]c(-c2cccc(-c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)c2)cs1	587022560	ZALALPDZPADTHO-UHFFFAOYSA-N	398.495	4.597	0	1	GJAF	
N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2ccc(OCc3ccccc3)cc2[nH]1	587051312	BXMGJVAVLNITCK-GOSISDBHSA-N	393.874	4.743	0	1	GJAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cccc(C)c3[nH]2)c1	587051444	XKNBHWKJTSCNMH-KHPPLWFESA-N	396.878	4.915	0	1	GJAF	
FC(F)(F)Oc1cccc(CSCc2nc3cc4c(cc3[nH]2)OCCO4)c1	587122479	NCQHOPAZLILYSR-UHFFFAOYSA-N	396.390	4.666	0	1	GJAF	
Cc1ccc(-c2nc3c(Br)cnc(Br)c3[nH]2)c(F)c1	587146801	XFCYMZMEGGZFOI-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
C[C@@]1(c2ccc(O)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337202	UZFNTNGJZYCIEX-IRLDBZIGSA-N	382.362	4.650	0	1	GJAF	
CCN(CC)[C@@H]1CCCC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587339798	SWKIYPJDVRTIOV-AKFKNWHVSA-N	397.490	4.913	0	1	GJAF	
CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587349477	FWNNCGHLQWWYSU-XUFREYRYSA-N	394.442	4.654	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc(Cl)ccc1Cl)([C@@H]1CCOC1)O2	587376207	QNRWRWOMQRINDM-ODXCJYRJSA-N	392.282	4.781	0	1	GJAF	
CCC[C@@H](N1CCCC1)[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587397250	YTPHYQZXOUQSRN-VWNXMTODSA-N	378.516	4.702	0	1	GJAF	
Cc1ccc(C(=O)[C@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587406494	RYDFBQBJDRZQMS-RUZDIDTESA-N	385.463	4.938	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cn([C@H](C)C(=O)O)c3ccccc13)CC2=O	587474413	DNHNGXMCEXHVFC-LRTDBIEQSA-N	393.439	4.652	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-n2cccc2)cc1	587574579	BQMLWBKWKQRLRW-ZJSXRUAMSA-N	383.403	4.886	0	1	GJAF	
CC[C@]1(C2CCC(OC)CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587598428	AWEHRSXCGVLDBD-KFRGIWLWSA-N	382.456	4.708	0	1	GJAF	
O=C(NC1CC1)c1[nH]c2cc(Cl)c(F)cc2c1C(=O)c1ccc(Cl)cc1	587627728	APLSEXDONMPXKG-UHFFFAOYSA-N	391.229	4.737	0	1	GJAF	
CCOC(=O)Cc1c(-c2ccccc2Br)[nH]c2cc(F)ccc12	587633128	YBBZOINHRPNTDV-UHFFFAOYSA-N	376.225	4.842	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cc2ccccc2)(C(F)F)N1	587723052	VBDYDTLXAUVLFD-ADLMAVQZSA-N	384.239	4.826	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(/C=C/N2CCCCCC2)N1	587768045	SNXVVASFTRWXSY-ZZAAHSJVSA-N	381.333	4.727	0	1	GJAF	
OC1(c2ccc(Cl)cc2)CCN(CCCc2nc3ccccc3s2)CC1	653886928	MAQDCPYEDSDANP-UHFFFAOYSA-N	386.948	4.866	0	1	GJAF	
CCOC(=O)[C@@H](CC(C)(C)C)[C@H]1c2ccsc2CCN1Cc1cccn1C	962369333	CWAAZCIHVLLWQQ-AZUAARDMSA-N	388.577	4.802	0	1	GJAF	
Cc1cccc(N)c1[C@@]1(C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962642221	OHZMFDXZEYQNES-ATIYNZHBSA-N	383.539	4.588	0	1	GJAF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@](CCc2ccc(F)cc2)(C2CCCCC2)N1	962906511	YJWCLTYSSGHKFX-URXFXBBRSA-N	399.481	4.972	0	1	GJAF	
CCOc1ccc(-c2nc(-c3cc(C)nc(C)c3)c3n2CCOCC3)cc1Cl	1772616443	GOGXBSAXADISSE-UHFFFAOYSA-N	397.906	4.854	0	1	GJAF	
Nc1ccccc1NC(=O)/C=C/c1ccc(CN[C@@H]2C[C@@H]2c2ccccc2)cc1	1857645276	SASWVDSNDIXBIU-XAPLGGPMSA-N	383.495	4.566	0	1	GJAF	
CC(C)C1=C2[C@@H]3C[C@H]4O[C@@](O)(C=C4[C@@H]4O[C@@H](C)[C@@H](C)O4)[C@@]3(C)CC[C@]2(C)CC1	2356325113	MOXLDRPILCQQSB-MYJMVPDESA-N	388.548	4.723	0	1	GJAF	
Cc1ccc(-n2cc3c(-c4cccc(Br)c4)nnc(C)c3n2)cc1	988041	NUKHSIDVEMUYCP-UHFFFAOYSA-N	379.261	4.862	0	3	GJAF	
COc1ccc(CN[C@@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1	26276700	QQDCYZLBFDMFCC-NOZRDPDXSA-N	386.539	4.738	0	1	GJAF	
Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(N)cc1)[C@@H]3c1cccc(O)c1	49863756	XWVIGTJYCYLBMO-XMMPIXPASA-N	397.478	4.552	0	1	GJAF	
Cc1ccc(CN[C@H](CC(C)C)c2nc(C(C)C)c(N3CCOCC3)o2)cc1	72183480	PCLDSDQQTXLJGM-HXUWFJFHSA-N	385.552	4.820	0	1	GJAF	
Cc1noc(NC(=O)N2CCC3(CC2)C[C@@H](c2cccc(Cl)c2)CO3)c1C	73161883	IWMGRDUCVCBGFV-MRXNPFEDSA-N	389.883	4.515	0	1	GJAF	
CCCCNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccccc2F)n1	82152077	TUHDESUPUCXKJV-HOTGVXAUSA-N	384.499	4.613	0	1	GJAF	
Cc1on(C(=O)N(c2ccc(Cl)cc2)C(C)C)c(=O)c1SC(F)F	103288304	OHPHVKYEZDZCTI-UHFFFAOYSA-N	376.812	4.601	0	1	GJAF	
COc1cc(N[C@H](C)CCCNC(=O)/C=C/c2ccccc2)c2ncccc2c1	169327356	PLWDKKHLTOCYCQ-QFQMRYFISA-N	389.499	4.654	0	1	GJAF	
COc1ccc(CNc2nc(N3CCCCC3)nc3ccccc23)cc1Cl	299820426	BINWQLOMXNRDBD-UHFFFAOYSA-N	382.895	4.894	0	1	GJAF	
O=C(O)c1cccnc1SCc1nc2cccc(OCc3ccccc3)c2[nH]1	586968788	QNUFIDNIHZOWJZ-UHFFFAOYSA-N	391.452	4.527	0	1	GJAF	
FC(F)(F)c1ccc2ncc(-c3nc4ccnc(Br)c4[nH]3)cc2c1	587113697	XFOSRZGTSNHHKJ-UHFFFAOYSA-N	393.166	4.954	0	1	GJAF	
FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2c(Cl)cnc(Cl)c2[nH]1	587120676	SHCFQUVLABQLTR-UHFFFAOYSA-N	390.074	4.692	0	1	GJAF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3cncc(Br)c3[nH]2)c1	587242336	SUQPDDMTPZBRLL-UHFFFAOYSA-N	387.281	4.762	0	1	GJAF	
C[C@@]1(c2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336738	ZNIFZARKRPSHTJ-FPOVZHCZSA-N	383.806	4.854	0	1	GJAF	
Nc1cccc2c1[C@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587338215	RCEUYYSQKZUDCX-VWNXMTODSA-N	389.426	4.704	0	1	GJAF	
CCOC(=O)c1ccc(-c2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)cc1	587407199	ARVKWBLBYPGJHT-NRFANRHFSA-N	391.423	4.720	0	1	GJAF	
CC1=C(c2ccccc2)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccc(O)cc2O1	587409167	QFPZYSBVMSDEGI-RUZDIDTESA-N	399.446	4.967	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(Cl)cc(Br)c1)[C@@H](C2)C3=O	587417107	IQUVKPOOKDQHBS-GUYCJALGSA-N	379.637	4.600	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1sc(-c4ccccc4)nc1C)[C@@H](C2)C3=O	587452702	SXULUYVUZLWNNL-AOMKIAJQSA-N	377.465	4.790	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(OC)c1OCC(F)F)CC2=O	587468589	YGPCARWXLPSDTO-SFHVURJKSA-N	392.398	4.704	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)c(OC)cc1SC)CC2=O	587489886	FGPIOHIRHGNFHT-QGZVFWFLSA-N	388.485	4.790	0	1	GJAF	
CCOC(=O)C[C@]1(Cc2cccc(C)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587522312	HCWNUYZPAOPNCX-VWLOTQADSA-N	392.495	4.774	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12Cc1ccc(Cl)cc1C2	587555296	ZQFVEOKRRAQVSQ-SIKLNZKXSA-N	378.811	4.545	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccn1Cc1ccco1	587575246	DZOHJZBNAOVJOA-REWPJTCUSA-N	387.391	4.538	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc2ccccc2c1O	587607303	HSPXOGMJPXNITL-RDPSFJRHSA-N	384.387	4.954	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2ccncc2s1	587620409	ZBEHYHHFRZNJPR-GHTZIAJQSA-N	375.405	4.705	0	1	GJAF	
Brc1cc2n[nH]cc2c2[nH]c(-c3cccnc3)c(-c3ccccn3)c12	587623432	GOASOCLWTQDICL-UHFFFAOYSA-N	390.244	4.931	0	1	GJAF	
COCC[C@@]1(c2ccc(F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587733773	SJNZCDVJJAONIT-BLVKFPJESA-N	396.275	4.542	0	1	GJAF	
CCc1cccc2c1OCC[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587836696	XKILKGIQBXWENX-MPBGBICISA-N	390.296	4.711	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](C)Oc3ccccc32)N1	587849169	JWDVNAHZERKJBJ-HNYWDRBLSA-N	376.269	4.537	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(-c2ccccc2F)nn1	587871304	SMTPNICQUPUGJW-UHFFFAOYSA-N	378.382	4.673	0	1	GJAF	
CCCC/C=C/c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1	587966952	ZSLFJJDODZVQNL-IZZDOVSWSA-N	385.489	4.576	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1cnc(-c3ccccc3F)s1)N(C)[C@@H](C)C2	962629749	PYHPTARUGPCEJG-RBZFPXEDSA-N	398.503	4.932	0	1	GJAF	
CSc1ccc(NC(=O)c2csc(Nc3cccc4[nH]ncc34)n2)cc1	1857607299	PBVOGRHBUOCSGR-UHFFFAOYSA-N	381.486	4.737	0	1	GJAF	
CCOC(=O)c1ccc(NC(=O)Nc2nc3ccc(Cl)cc3s2)cc1	5796995	RZTKLPOJTPFXPT-UHFFFAOYSA-N	375.837	4.770	0	1	GJAF	
CC(C)=CCC1(CC=C(C)C)C(=O)CCc2oc3cc(O)cc(O)c3c(=O)c21	14768077	RUATYZIIFOANLT-UHFFFAOYSA-N	382.456	4.670	0	1	GJAF	biogenic
CCCC[C@@H](CC)Nc1nc(C)nc2c1n(C)c(=O)n2-c1c(C)cc(C)cc1C	28014219	QMMFABQPXUDKBC-GOSISDBHSA-N	395.551	4.734	0	1	GJAF	
CC(=O)c1ccc(OCCc2ccccc2)cc1OC(=O)c1ccc(F)cc1	28395663	GIAYJDPYKKYGKP-UHFFFAOYSA-N	378.399	4.869	0	1	GJAF	
CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl	28827117	JVCJWEYSNNCGKX-UHFFFAOYSA-N	385.895	4.956	0	1	GJAF	in-vitro
Cc1c(C(=O)[C@@H]2C[C@H]2CN2CCC(N3CCCCC3)CC2)sc2ccccc12	45322931	IXTVEJMMLVYAHD-GHTZIAJQSA-N	396.600	4.979	0	1	GJAF	
COc1ccc(-n2c(Nc3nc(-c4ccccc4)cs3)n[nH]c2=S)cc1	49069066	CMEOXRGOMFAKAG-UHFFFAOYSA-N	381.486	4.806	0	1	GJAF	
CCN(CC)C(=O)c1cccc([C@](O)(c2ccc(Cl)cc2)c2cccnc2)c1	72103507	CHBHNYVRFILVPE-HSZRJFAPSA-N	394.902	4.501	0	1	GJAF	
COc1ccc(C(F)(F)F)cc1Nc1cc2[nH]c(-c3cnn(C)c3)cc2cn1	103250561	WDWGMDGUGGLWHZ-UHFFFAOYSA-N	387.365	4.734	0	1	GJAF	
NC[C@]1(c2cccc(Cl)c2)CC[C@H](n2nc(-c3ccccc3)ccc2=O)CC1	103263368	QQGMAXHFOQLCOJ-UHGJSFDGSA-N	393.918	4.576	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](C[C@H](F)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1	141080104	NCLAXUOMUSBCQQ-CLRPQTJXSA-N	385.523	4.541	0	1	GJAF	
CSc1nn(-c2ccccc2)c2cc(C(=O)c3ccc4ncn(C)c4c3)ccc12	169706056	QOUCAALJAAZEFV-UHFFFAOYSA-N	398.491	4.865	0	1	GJAF	
C[P@@](=O)(c1ccccc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1	473091517	ZFQQMPCFGUPEGA-MUUNZHRXSA-N	388.451	4.607	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	586917725	URYOFJFKSVLMKY-ORAYPTAESA-N	392.352	4.937	0	1	GJAF	
CCc1nn(CC)c2c1-c1nc3ccc(O)c4c3c(c1CC2)-c1ccccc1C4=O	586986690	FBJZWLYAGVGVFM-UHFFFAOYSA-N	395.462	4.696	0	1	GJAF	
Clc1cc2nc(-c3nc(Br)ccc3Cl)[nH]c2nc1Cl	587004984	HREAPJQATUFFCJ-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
CC(C)(C)c1ccc2nc(C[C@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2n1	587042497	LAQCNNDDABBFAN-CQSZACIVSA-N	386.908	4.564	0	1	GJAF	
FC(F)(F)Oc1cccc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c12	587117136	DWAFLMWIKBDUQH-UHFFFAOYSA-N	390.287	4.603	0	1	GJAF	
Nc1ccc(-c2ccc3nc([C@@H]4C[C@@H]4c4cccc(F)c4F)[nH]c3c2)cc1N	587152227	KREMFUQJRXIAEW-HUUCEWRRSA-N	376.410	4.944	0	1	GJAF	
Ic1ccc2c(c1)-c1nc3cccc4c3c(c1CCO2)CC4	587212732	KZJYHJOZQMACKF-UHFFFAOYSA-N	399.231	4.540	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(/C=C/C(=O)OC(C)(C)C)cc1)[C@@H](C2)C3=O	587437892	BALAXUPCAWZECY-JJDZSVPVSA-N	392.451	4.539	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(Br)cc1)CC2=O	587457997	OZULKNABGGGEDH-LJQANCHMSA-N	375.262	4.988	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)([C@H](C)Oc1ccccc1)CC2=O	587470333	SEQRHBDJYJHFDQ-QENBSYJXSA-N	395.499	4.592	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cn(C(C)=O)c3ncc(C)cc13)CC2=O	587476990	SNGMOYSBFKHADF-HSZRJFAPSA-N	392.455	4.544	0	1	GJAF	
COc1cccc([C@@]2([C@H](C)CN(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587506139	NQODLFUUFYZSDG-NSYGIPOTSA-N	393.527	4.632	0	1	GJAF	
CCOC(=O)[C@@H]1C[C@@H](C(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587527900	ZLVNANVXXDZBBF-GERBCZOESA-N	384.516	4.905	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(F)c2ccoc12	587567210	CBDOSYRUVYYIKL-GCJKJVERSA-N	376.339	4.980	0	1	GJAF	
Cc1cccc(-n2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)c1	587584018	YJHRPNUEIFEKGV-QPPBQGQZSA-N	398.418	4.589	0	1	GJAF	
CCc1ccc(OC)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587596879	WZCRZIGAGYOVSF-XUZZJYLKSA-N	390.435	4.840	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCOc3ccc(F)cc32)N1	587727376	BXOUSCFELXKZNC-WLRWDXFRSA-N	394.259	4.678	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cc[nH]c2)N1	587790139	HSNSANJDVNHDRQ-RBZFPXEDSA-N	385.280	4.742	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]nc2C2CCCCC2)N1	587793070	JLPVXOAKCZGRCX-WLRWDXFRSA-N	392.316	4.983	0	1	GJAF	
CCc1cc2cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cnc2[nH]1	587804074	QYFUUZOYEVPNRT-YPMLDQLKSA-N	388.284	4.651	0	1	GJAF	
Cc1ccc(C(=O)C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587815095	YHFMNZRVSQYHPB-RNODOKPDSA-N	390.296	4.919	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2nc3ccccc3s2)N1	587857474	KKEOOLHKCKNUGG-XTZNXHDOSA-N	391.309	4.996	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](C)Oc1ccccc1Cl	587870959	MERIOUSLDHIIQV-ZDUSSCGKSA-N	388.826	4.849	0	1	GJAF	
CN1CCN(c2ccc3nc([C@H](Cc4ccccc4)c4ccccc4)[nH]c3c2)CC1	587955787	OUDUTDAAWQVRKW-HSZRJFAPSA-N	396.538	4.689	0	1	GJAF	
COc1ccc2c(c1OC)[C@](C)(c1cnc(-c3ccccc3)s1)N(C)[C@H](C)C2	962642421	UNWNJKYWZQFWFC-CMJOXMDJSA-N	394.540	4.967	0	1	GJAF	
COc1ccc(C(F)(F)F)cc1[C@@]1(C)N[C@H](C)Cc2c(OC)ccc(OC)c21	963637673	TVAISJDCAJSPJG-MPBGBICISA-N	395.421	4.529	0	1	GJAF	
CCCn1c(-c2ccc(C(F)(F)F)cc2)nc2[nH]c(C3CCCC3)nc2c1=O	1772618684	SJMWXVCNLPGPBX-UHFFFAOYSA-N	390.409	4.873	0	1	GJAF	
COc1ccc(Br)cc1CN(C(C)=O)C12CC3CC(CC(C3)C1)C2	1857618782	PQNRJCMSKIULNR-UHFFFAOYSA-N	392.337	4.775	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1CC1CCOCC1	1857654114	KCRIDSBNDAUYHP-UHFFFAOYSA-N	396.575	4.846	0	1	GJAF	
CC=C(C)[C@H](O)[C@H](C)C=C(C)C=CC=CC=CC=C(C)C(=O)N[C@@H](C)COC	2356574742	LVYNFVWIKWLONP-VJBWXMMDSA-N	387.564	4.662	0	1	GJAF	
C[C@@H](C1=CC=C2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]12C)N(C)C=O	2356702735	RDMXTBHNRSLEKA-UJRRAURJSA-N	384.608	4.892	0	1	GJAF	
Oc1n[nH]c2c1[C@H](c1cccc(C(F)(F)F)c1)O[C@H](CCc1ccccc1)C2	95571317	QRBDDBXSPJKSNP-APWZRJJASA-N	388.389	4.798	0	3	GJAF	
CCC(=O)OCC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2136338	BWZVEHSYJINNGW-IGJOJHROSA-N	386.532	4.657	0	1	GJAF	biogenic
COc1c(C)c2c(c(C=O)c1Cl)Oc1c(C)c(O)c(Cl)c(C)c1C(=O)O2	13311236	LQJWIBZWOALGCL-UHFFFAOYSA-N	397.210	4.770	0	1	GJAF	biogenic
CCC(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)CCC(C)(C)O2	13460910	SXMWAVZXRLTFTM-UHFFFAOYSA-N	378.424	4.862	0	1	GJAF	biogenic
O=C(NC1CCCCC1)N1CCCN(C(c2ccccc2)c2ccccc2)CC1	49051895	YPWZEKADXUREJG-UHFFFAOYSA-N	391.559	4.826	0	1	GJAF	
COC(=O)C(C)(C)c1ccc2c(c1)cc(-c1cc(C)cc(C)c1)n2C[C@@H](C)O	66104148	MOZIKIPMNMVIHR-QGZVFWFLSA-N	379.500	4.757	0	1	GJAF	
C/C(=C\CSCCC(=O)O)CCn1cc(-c2cccc3ccccc23)nn1	84712474	BPDWYYMSEBWCMG-MHWRWJLKSA-N	381.501	4.643	0	1	GJAF	
Fc1cccc(F)c1CNC[C@H]1CCC[C@H](CNCc2c(F)cccc2F)C1	95589599	XWNXFSUMDKRIOJ-HOTGVXAUSA-N	394.456	4.929	0	1	GJAF	
Cc1n(Cc2cc3ccccc3o2)cc[n+]1Cc1ccccc1Br	96930230	ZCLGSCWHLMRSKQ-UHFFFAOYSA-N	382.281	4.689	0	1	GJAF	
COc1cccc(CN2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3ccccc3C)cc2)c1	100109170	OYELXRJYEAPJAX-OOSCYNTBSA-N	384.523	4.610	0	1	GJAF	
CC1(C)CC2=Nc3cc4c(cc3[C@@H](c3ccc5c(c3)OCO5)C2=C(O)C1)OCO4	100644496	RNWISTFMMHUEEQ-OAQYLSRUSA-N	391.423	4.994	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1ccc2ccccc2c1	167358703	XJMHPMOXJUHAIL-UZLBHIALSA-N	375.468	4.967	0	1	GJAF	
CCCCN(CCCC)C[C@@H](O)c1cc(OC)c2cc(OC)c(Cl)cc2n1	169337626	BQUJFTPLVCWWIF-LJQANCHMSA-N	394.943	4.841	0	1	GJAF	
Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1	586930429	DHACVXHFWSTFMV-UHFFFAOYSA-N	395.459	4.503	0	1	GJAF	
Cc1cc(Cc2nc3ccc(Br)c(O)c3[nH]2)ccc1Br	586975559	DYTIBMIBRISORM-UHFFFAOYSA-N	396.082	4.693	0	1	GJAF	
Cc1cc(Br)cc2nc(-c3cc(Br)cc(C=O)c3)[nH]c12	586983322	YUIQHFUKHFTHGM-UHFFFAOYSA-N	394.066	4.876	0	1	GJAF	
COc1cc2c(cc1OC)-c1nc3ccc(O)c4c3c(c1C2)-c1ccccc1C4=O	586990348	CZXAJSYITUQVMC-UHFFFAOYSA-N	395.414	4.740	0	1	GJAF	
COc1cc(Cc2c(C)nc3ccc(O)c4c3c2-c2ccccc2C4=O)ccc1O	586990847	GQSJTXMIQAONSK-UHFFFAOYSA-N	397.430	4.765	0	1	GJAF	
Cc1csc([C@@](O)(Cc2nc3cccc(C(C)(C)C)c3[nH]2)C(F)(F)F)n1	587094388	RBMIGLZKLACTLP-KRWDZBQOSA-N	383.439	4.618	0	1	GJAF	
COc1cccc2nc([C@H](C)n3nc(C(F)F)c(Cl)c3C(F)F)[nH]c12	587128627	CWFUNQBKWZQKSE-LURJTMIESA-N	376.741	4.906	0	1	GJAF	
COC(=O)c1cc(Cl)c2nc(-c3ccc(-c4ccccc4N)cc3)[nH]c2c1	587250252	KFTQAYKQBJWCHC-UHFFFAOYSA-N	377.831	4.919	0	1	GJAF	
CC[C@]1(c2c(C)nn(C)c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341068	IPKVLRBKPUBXNM-FYYLOGMGSA-N	394.446	4.546	0	1	GJAF	
C[C@@H]1C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc2O1	587361178	XWXCXAFOGICSSR-FUEHQLCJSA-N	390.410	4.957	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCC(C(=O)O)(c3cccc(Cl)c3)CC1)O2	587378378	ODKOVMRHQPMTHW-UHFFFAOYSA-N	399.874	4.531	0	1	GJAF	
COc1ccc2c(c1)OC(c1ccccc1)=C[C@]21CC(=O)c2cc(C)cc(N)c2O1	587408036	KQPZTOHVPOSSAR-RUZDIDTESA-N	399.446	4.880	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(-c4ccccc4)nc4sccn14)[C@@H](C2)C3=O	587452433	NBKWAGOPITWYEW-YCRPNKLZSA-N	388.448	4.560	0	1	GJAF	
O=C1C[C@@H](c2c(O)cc(Br)cc2F)Oc2c1ccc1c2CCCC1	587508085	RMDUOPIUOUMZFB-KRWDZBQOSA-N	391.236	4.879	0	1	GJAF	
COc1cc(Cl)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587550509	WURUTRSCQCGCOL-NQIIRXRSSA-N	382.799	4.757	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(F)c2ccoc12	587567209	CBDOSYRUVYYIKL-AVRDEDQJSA-N	376.339	4.980	0	1	GJAF	
CCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587599431	XITOETVFHVCJBB-NZQKXSOJSA-N	376.408	4.884	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]nc1-c1cccs1	587614136	RFPPUEAHEBRXMK-UWJYYQICSA-N	390.420	4.547	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(COc3ccc(Cl)cc3C2)N1	587693174	CVVYMXHDWJIKJQ-YPMLDQLKSA-N	396.687	4.606	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cccc(C=O)c2)(C2CC2)N1	587815004	JKNHLUQWZWRVHL-MPBGBICISA-N	388.280	4.589	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2nc3c(s2)CCCC3)N1	587859670	YCTUDQOQSALQGR-XTZNXHDOSA-N	395.341	4.721	0	1	GJAF	
COc1ccc([C@H](O)[C@H](C)c2nc3cccc(OCc4ccccc4)c3[nH]2)cc1	587934372	CUFFIGPEQGUHDC-QMHKHESXSA-N	388.467	4.988	0	1	GJAF	
O=S(=O)(Nc1ccccc1Cl)c1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1	587967830	SWVBUHFSYZYXGS-GZBFAFLISA-N	399.903	4.697	0	1	GJAF	
O=C(N[C@@H](CO)Cc1ccccc1)c1coc(-c2ccc(Cl)c(Cl)c2)c1	621430209	MOKBZYXKYJWART-MRXNPFEDSA-N	390.266	4.587	0	1	GJAF	
Fc1cccc2c1CCN([C@H]1CCSC1)[C@]2(c1ccccc1)c1ccncc1	962709331	NRQCKFZKEQDWIM-GBXCKJPGSA-N	390.527	4.876	0	1	GJAF	
CCC[C@]1(c2ccc(Cl)c(Cl)c2)NCCc2ccc(C(=O)N(C)C)cc21	962924737	LVIQSCAGWQNXAE-OAQYLSRUSA-N	391.342	4.885	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@@H]1c1cn(CCF)c2ccccc12	963288597	DZQOWEPSVHSSKR-HXUWFJFHSA-N	387.296	4.951	0	1	GJAF	
Cc1cc2c(cc1O)[C@@]1(CCCCC[C@H]1c1ccc(Cl)cc1)N[C@H](C(=O)O)C2	963526859	PAAWMWPWMIWXAY-LEDOBFOHSA-N	399.918	4.896	0	1	GJAF	
C[C@H](Nc1ccc(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1	1857562040	OHPHZNJGEVSWMX-LBPRGKRZSA-N	393.921	4.770	0	1	GJAF	
COc1ccc(-c2c(C)[nH]c3c(-c4cc[nH]c4)c(-c4ccccc4)nn3c2=O)cc1	1857577668	RFIVKEQDSQHEIZ-UHFFFAOYSA-N	396.450	4.669	0	1	GJAF	
CC(C)C[C@@H](N)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1	1857589703	FRACVNXRTIMXBE-GFCCVEGCSA-N	388.415	4.732	0	1	GJAF	
CC1=CC[C@@H]2[C@H](CC[C@H](O)C2(C)C)[C@@]1(C)COc1ccc2ccc(=O)oc2c1	2356391156	SFOGGSRHTFZOTM-HGBASVHRSA-N	382.500	4.941	0	1	GJAF	
COc1cc(-c2nc(N3CCC[C@@H](C)C3)c3ccccc3n2)cc(OC)c1OC	752837	XLCVUUQFVWSUCN-OAHLLOKOSA-N	393.487	4.559	0	1	GJAF	
O=C1c2c(O)cccc2C(C(=O)CCCCc2ccccc2)c2cccc(O)c21	1541432	FBNPFFPQSKAUPD-UHFFFAOYSA-N	386.447	4.756	0	1	GJAF	
CN(C)[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12	14957652	WVWADKWOFBWBAW-DORXLWPQSA-N	398.510	4.680	0	1	GJAF	
O=C(NCc1ccccc1)c1c(-c2ccccc2)c(=O)[nH]c2cc(Cl)ccc12	27861952	NPTTVRYSAXYPQX-UHFFFAOYSA-N	388.854	4.779	0	1	GJAF	
c1ccc(Cc2noc(-c3cn(CCN4CCCCC4)c4ccccc34)n2)cc1	29665617	YPMZTMMTSLUVCE-UHFFFAOYSA-N	386.499	4.768	0	1	GJAF	
COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC4CC4)C=C3C)o2)cc1	30883207	IFEADNZHKXDALI-IPJJNNNSSA-N	395.547	4.894	0	1	GJAF	biogenic
Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CCC2=CCCC2)c1	43122956	ULFBQXCTUOAXSL-UHFFFAOYSA-N	384.545	4.928	0	1	GJAF	
O[C@H]1C[C@@H]2CCCC[C@H]2C[C@@H]1N1CCC(c2ccccc2Br)CC1	84758518	YDRNNYAJXYKXEA-USNOLKROSA-N	392.381	4.958	0	1	GJAF	
CCc1ccc(CCOc2ccc(/C=C3\OC(=O)C(Cl)=C3Cl)cc2)nc1	103229232	CIOUHMMWGSCAGE-BOPFTXTBSA-N	390.266	4.852	0	1	GJAF	
COc1cc(CO)cc(N[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1	218345807	IVIZWVSTZWPMJB-HSZRJFAPSA-N	386.451	4.705	0	1	GJAF	
COc1ccc2cc(-c3ccc([C@]4(O)CN5CCCC[C@H]5CO4)cc3)ccc2c1	253951142	FQOHITNGFXAXCL-ZCYQVOJMSA-N	389.495	4.545	0	1	GJAF	
CC1(C)COc2c(-c3nc4cc(Br)c(F)c(F)c4[nH]3)cccc21	586911291	GNBWPHDZAXHPPI-UHFFFAOYSA-N	379.204	4.941	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2ccc(Br)cc2[nH]1	586918680	ZRKHXMASRMVWCS-AUUYWEPGSA-N	385.261	4.542	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@H](OCc1ccccc1)C3	586991501	KQPWVDQCPJRDDX-FQEVSTJZSA-N	379.415	4.966	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3cnn(-c4ccc(Cl)cc4)c3C)[nH]c2c1	587076209	QEMBFNBBOSJOBS-UHFFFAOYSA-N	380.835	4.554	0	1	GJAF	
COc1cc(-c2nc3ccnc(Cl)c3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587143502	GISIPFNYTSLXPR-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
C[C@@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350709	XXWAFSDJJHIZLG-REWPJTCUSA-N	388.398	4.682	0	1	GJAF	
COC(=O)c1ccccc1-c1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587400627	RRFSQJZQIGUYEW-JOCHJYFZSA-N	387.435	4.737	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(OC)c(OC)cc1Cl)CC2=O	587460492	NAIISSKMJLEFQO-KRWDZBQOSA-N	376.836	4.722	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(C(=O)O)[nH]c3ccc(Cl)cc13)CC2=O	587462217	ODFOZTSBXCLJEQ-KRWDZBQOSA-N	399.830	4.884	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1cccnc1)(c1cccc(OC)c1)CC2=O	587488024	GGACFHGKSKVEMI-XMMPIXPASA-N	389.451	4.657	0	1	GJAF	
O=Cc1cc(Br)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587503300	NPGALRQLBMPRRL-IBGZPJMESA-N	385.257	4.847	0	1	GJAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1nccc2sccc12	587656541	FWSMKOIISUWQMW-UHFFFAOYSA-N	391.402	4.941	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccc(F)cc1C[C@H]2C	587727394	CDTHOXFHIPSPBN-BFKGZMGPSA-N	378.260	4.697	0	1	GJAF	
CC(=O)C[C@@]1(c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587809728	AYFFJQPWTPBUJW-XCLFUZPHSA-N	390.296	4.654	0	1	GJAF	
COc1cccc(C(=O)c2ccc(-c3nc4c(F)c(F)c(F)cc4[nH]3)cc2)c1	587933234	VLTVSSFMCQUXCH-UHFFFAOYSA-N	382.341	4.887	0	1	GJAF	
CC1(C)COC(c2cccc(-n3c(O)ccc3OCCCc3ccccc3)c2)=N1	587934921	KKDRHCXKSWKNOY-UHFFFAOYSA-N	390.483	4.750	0	1	GJAF	
O=C1CCC(c2ccccc2)(c2nc3cc(Br)cc(F)c3[nH]2)CC1	587971270	XUAWSNQGGCTOAK-UHFFFAOYSA-N	387.252	4.894	0	1	GJAF	
COc1ccc2c(c1)[C@H](c1cnc(C)c(Br)c1)N(C(C)C)CC2	962085915	BZKHMLCVRVYDRD-IBGZPJMESA-N	375.310	4.517	0	1	GJAF	
CCOC(=O)c1ccc([C@]2(c3ccsc3)NCCc3ccc(F)c(C)c32)cc1	962095549	VALLIDMNJPLRTP-HSZRJFAPSA-N	395.499	4.810	0	1	GJAF	
CCCc1sc([C@]2(C)NCCc3nc4ccccn4c32)cc1Br	962982542	ITTJRCZWPDSQQY-SFHVURJKSA-N	390.350	4.520	0	1	GJAF	
CCOCC[C@]12CCC3=C(COC3=O)[C@@H]1CCc1c2ccc(C(C)C)c1OC	1772573645	CSIGYQXPAAQBCC-URXFXBBRSA-N	384.516	4.693	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)C3=CC(=O)[C@@]21C	4896768	RMEZJKHOZLUOHB-IVJGTTAGSA-N	388.548	4.606	0	1	GJAF	
Cc1cc(C)c2c(C(N)=O)cn(-c3ccc(C(C)C)cc3Br)c2n1	13794687	UBSCLSRXBDVDMI-UHFFFAOYSA-N	386.293	4.627	0	1	GJAF	
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	40164252	KNVADAPHVNKTEP-OYAXCEJLSA-N	390.564	4.686	0	1	GJAF	endogenous,in-man
O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1c(Cl)cccc1Cl	40764033	AVAPGXNUGWMWQQ-UHFFFAOYSA-N	377.636	4.589	0	1	GJAF	
Cc1cccc(Nc2nc(C)cc(N3CCCN(CC4CCCCC4)CC3)n2)c1	45201278	LAMNLKHYMKTQOT-UHFFFAOYSA-N	393.579	4.929	0	1	GJAF	
CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1c(C)nn(-c2ccccc2)c1Cl	64415666	BDFDFYYTRFGLKE-HXUWFJFHSA-N	392.890	4.840	0	1	GJAF	
Cc1nc2c(C)cccn2c1C(=O)NCc1ccc(Oc2ccc(F)cc2)cc1	96917498	ARTNKFHSRSFHNP-UHFFFAOYSA-N	389.430	4.813	0	1	GJAF	
Fc1cccc(CN2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3cccc(F)c3)cc2)c1	100101445	ODPMAAAYGJPTFP-UBRQYEGLSA-N	376.450	4.572	0	1	GJAF	
O=C(Nc1ccccc1F)NC1C[C@H]2CCC[C@H](C1)N2CCc1ccccc1	100948953	CNBWMIFRUUSPSX-WOJBJXKFSA-N	381.495	4.575	0	1	GJAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccccc2C(F)(F)F)n1	142147139	FNTKPJAKUYJSBC-SWLSCSKDSA-N	394.397	4.650	0	1	GJAF	
c1cnc(O[C@H]2C[C@H](Nc3nc4ccccc4s3)C2)c(C2CCOCC2)c1	144483248	TWASZFQBSIKKST-IYBDPMFKSA-N	381.501	4.607	0	1	GJAF	
CCOP(=O)(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)OCC	145090094	XMNHEEWHKYYPOZ-UHFFFAOYSA-N	398.396	4.789	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCC(=O)N1Cc1cccc(-c2ccccc2)n1	167331700	PQZCENOFLMMCII-FQEVSTJZSA-N	388.467	4.630	0	1	GJAF	
COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CC[C@@H](C(=O)O)CC3)cc12	226060856	PXXXFCKDYUCQQF-GFCCVEGCSA-N	384.382	4.785	0	1	GJAF	
Cc1ncsc1-c1c[nH]cc1-c1nc2cc(F)cc(Br)c2[nH]1	587028777	WNGLPCJWUOPBPG-UHFFFAOYSA-N	377.242	4.892	0	1	GJAF	
O=C(O)c1cccc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c12	587151575	RSMSXARRSQNXJF-LJQANCHMSA-N	380.350	4.708	0	1	GJAF	
C=CC(=O)Nc1ccc(-c2nc3c(Cl)cc(Br)cc3[nH]2)cc1	587245126	XYRFQQNQZJBATO-UHFFFAOYSA-N	376.641	4.770	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@@H]2c2ccccn2)[C@H]1c1ccc(F)cc1	587334078	DNVBKZDEVWEJFY-UCFCWBNQSA-N	389.426	4.992	0	1	GJAF	
C[C@@H]1CC(C)(C)CC(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587352967	KMQOVNJEGNTYHV-GQIHDASDSA-N	382.431	4.654	0	1	GJAF	
COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O	587353929	SAABNYKQZQMODQ-FYYLOGMGSA-N	394.398	4.520	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCOc3ccccc32)[C@@H]1c1ccc(F)cc1	587360719	VXWSURKVPTXUMM-VWNXMTODSA-N	390.410	4.958	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2COc2cc(F)ccc21	587384390	LHWFOLWRCBESRL-HSZRJFAPSA-N	375.399	4.518	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)c(OCc3ccccn3)c(C)c1)O2	587394188	RHBIKQPBVCCQCD-JOCHJYFZSA-N	388.467	4.875	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccccc4Cl)nc1)[C@@H](C2)C3=O	587419061	JHOSSJMTQMHQSJ-KSFYIVLOSA-N	377.827	4.899	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)(c1c(F)cccc1F)[C@@H](C2)C3=O	587422532	FEBPIBMOKTYMHK-BXKMTCNYSA-N	392.401	4.973	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(Cl)cc(Br)c1F)[C@@H](C2)C3=O	587422815	FWFBVNVZYFPHIA-GTNSWQLSSA-N	397.627	4.739	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)cc1OC(F)F)CC2=O	587468701	ZBULKDAGBJDPSV-GOSISDBHSA-N	378.371	4.661	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(OCC3CC3)c1)CC2=O	587477112	DZFZMZMUKQFWJC-NRFANRHFSA-N	382.456	4.849	0	1	GJAF	
O=C1C[C@H](c2ccc(N3CCOCC3)c(Cl)c2)Oc2c1ccc1c2CCCC1	587503957	HNPUOUNVSYQGBO-JOCHJYFZSA-N	397.902	4.762	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@H]1CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587511196	JFZFSLMWDKQXDY-WAIKUNEKSA-N	385.504	4.594	0	1	GJAF	
COc1ccc2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(OC)nc2c1	587524077	JENRUODSMKJIMD-JOCHJYFZSA-N	389.451	4.837	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(-c2cccs2)on1	587613407	OREPVHNRFFKVOD-GHTZIAJQSA-N	391.404	4.812	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2oc3ccccc3c2N)N1	587747780	SAPZSBINIHTZMZ-DGIBIBHMSA-N	389.268	4.714	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc3c2NCCC3)N1	587789293	AYIGUPUXZXAZKS-JEOXALJRSA-N	375.285	4.570	0	1	GJAF	
CCOc1ccccc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587801120	IRASVRWDANLMOI-BUXKBTBVSA-N	378.285	4.785	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(C)(C)Cc3occc32)N1	587831174	HEQDRDATQCPKOO-JEOXALJRSA-N	378.285	4.931	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(Cl)c(O)c(Cl)c1	587869753	RAQGLVMMVVEYKJ-UHFFFAOYSA-N	395.217	4.789	0	1	GJAF	
C(=C/c1ccccc1Oc1ccccc1)\c1nc2ccc(-n3cnnn3)cc2[nH]1	587949627	JFWZUAKUHJTWCX-JLHYYAGUSA-N	380.411	4.501	0	1	GJAF	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H](C)[C@]23CC[C@](C)(CC(=O)O)O3)C1(C)C	653757228	YFZJQIIMAQTITD-ROOHJKHHSA-N	380.525	4.573	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1cc(-c3ccc(C)cc3)no1)N(C)[C@H](C)C2	962636660	SRKZJMQTOJMUAA-IVZQSRNASA-N	378.472	4.633	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]21CCCc2sc(Br)cc21	963260588	YVRUCQZFPOJNBE-QGZVFWFLSA-N	398.753	4.898	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1ccn(-c2ccc(C)cc2C)c1	963638726	UPUFWUUARGONKX-BXKMTCNYSA-N	376.500	4.735	0	1	GJAF	
Cn1cc(C(=O)C(=O)N2CCCCC2)c2cc(-c3ccc(Cl)cc3)ccc21	1772573533	SHTJIWVLQNCDSS-UHFFFAOYSA-N	380.875	4.694	0	1	GJAF	
COc1cc(N[C@@H](C)CCCNC(=O)Nc2cccc(F)c2)c2ncccc2c1	1772599248	SFFVNBVFFMLJTA-HNNXBMFYSA-N	396.466	4.785	0	1	GJAF	
COc1cc(OC)cc(-c2cc3c(Nc4ccc5c(c4)OCO5)nccc3[nH]2)c1	1857596568	CMXWFEXFPYLEGY-UHFFFAOYSA-N	389.411	4.719	0	1	GJAF	
C[C@@H]1CC[C@H](N2CC(=O)Nc3ccc(Br)cc3[C@H]2c2ccccc2)C1	1911570363	ACBWQJAARXMWAY-DAESXHAQSA-N	399.332	4.981	0	1	GJAF	
FC(F)(F)c1cccc(N=c2[nH]cc[nH]c2=Nc2cccc(C(F)(F)F)c2)c1	1911584667	GEPLTTVRYPTFQS-UHFFFAOYSA-N	398.310	4.845	0	1	GJAF	
CC(C)(C)c1ccc(CNC(=O)[C@@]2(C)CON=C2c2ccc(Cl)cc2)cc1	2462912	MKENGWJRLQVENQ-QFIPXVFZSA-N	384.907	4.695	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2-c2cccc(F)c2)O1	29482510	GFOPFSAUKIXHDS-DPOFCPOHSA-N	381.230	4.879	0	1	GJAF	
CCNC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3	36221698	CDJRHRPFKCSONV-BGWNEDDSSA-N	382.548	4.653	0	1	GJAF	in-vivo
O=S(=O)(Nc1cccc(SCc2ccc3ccccc3n2)c1)C(F)(F)F	40505047	AGFZARUDZBXHDL-UHFFFAOYSA-N	398.431	4.789	0	1	GJAF	
Oc1cc(C(F)(F)F)nc2c(-c3c[nH]c4ccccc34)c(C(F)(F)F)nn12	66123481	DCTAUROJAPQYRT-UHFFFAOYSA-N	386.255	4.621	0	1	GJAF	
CC(=O)Oc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2	95597968	WKGJZJJNZUPMAV-UHFFFAOYSA-N	393.389	4.963	0	1	GJAF	
Brc1ccc(Cn2ccc3nc(Cc4ccccc4)nc-3c2)cc1	100068219	VEOFWSOCPINLBC-UHFFFAOYSA-N	378.273	4.785	0	1	GJAF	
COc1cc2c(c(OC)c1)[C@H](Cc1ccc(-c3ccccc3OC)cc1)NCC2	103173239	OJKIYAXLUWMMIL-QFIPXVFZSA-N	389.495	4.809	0	1	GJAF	
COP(=O)(OC)[C@H](OC(=O)COc1ccc(Cl)cc1C)c1ccccc1	103292601	WPIISJYRNVUOLK-SFHVURJKSA-N	398.779	4.755	0	1	GJAF	
CCC(=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@]1(C)C(=O)CCc1ccoc1	169310296	WRGBXVVSPJQVPJ-RZUBCFFCSA-N	376.493	4.525	0	1	GJAF	
COc1ccc(-c2cc([C@@H](O)C[C@H]3CCCCN3)c3cccc(C)c3n2)cc1	169333891	BLUZCVZELIAGDX-JPYJTQIMSA-N	376.500	4.784	0	1	GJAF	
CCO[C@]1(C)C[C@]23C[C@H]1C=C[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@@H]1C[C@@H]3OC(C)=O	238761422	ICLBGSATRUDVEM-MFLACVNRSA-N	390.564	4.504	0	1	GJAF	
CCCOc1cc2nc(C34CCC(CO)(CC3)CC4)[nH]c2cc1Br	586895807	ZSDVWDBEODKUTH-UHFFFAOYSA-N	393.325	4.699	0	1	GJAF	
COC(=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586992121	NZGOVYSYHUHFCP-UHFFFAOYSA-N	381.387	4.605	0	1	GJAF	
O=C(CCCc1nc2ccc(OC(F)(F)F)cc2[nH]1)c1ccc(Cl)cn1	587082620	UHPMINPUUYDZII-UHFFFAOYSA-N	383.757	4.716	0	1	GJAF	
COc1ccc(C)cc1NCCCc1nc2ccc(Br)c(C)c2[nH]1	587228561	SSCWOYNCDHVDIO-UHFFFAOYSA-N	388.309	4.996	0	1	GJAF	
CC[C@]1(c2ncccc2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587334947	GEWDTMCOQVPXAV-REWPJTCUSA-N	377.415	4.899	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccncc1)(c1cccc(C(F)(F)F)c1)O2	587383554	YQOWVCSKXKFXMR-NRFANRHFSA-N	398.384	4.900	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1cccc(F)c1)(c1cccc(F)c1)O2	587384359	KUWCPUNVTQVERT-QHCPKHFHSA-N	379.406	4.959	0	1	GJAF	
COC(=O)C[C@@]1([C@@H](C)c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587526585	UOPAOSNDSWXDBT-UPCLLVRISA-N	378.468	4.636	0	1	GJAF	
O=C1CC2(CCC(CO)(c3ccccc3)CC2)Oc2c1ccc1c2CCCC1	587528701	FEAPFRZRSIERNO-UHFFFAOYSA-N	376.496	4.774	0	1	GJAF	
COc1c(Cl)cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587543428	KLOMKSUOZSCALK-UWJYYQICSA-N	382.799	4.757	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(C(F)(F)F)n1	587555941	MSBCQYWSWLUVLX-VQIMIIECSA-N	387.313	4.509	0	1	GJAF	
CC[C@]1([C@@H]2CCOC(C)(C)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587615784	HLDXNFCKHWCPDE-NFHUAXAMSA-N	382.456	4.708	0	1	GJAF	
CC[C@@H](C)c1ccc(NC(=O)c2c(C)[nH]c3ccc(S(C)(=O)=O)cc23)cc1	587650704	ROMKOUIAUQHABZ-CYBMUJFWSA-N	384.501	4.646	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(=O)c2cccc(Cl)c2)N1	587696197	DKJGJDIWTQJMLS-XTZNXHDOSA-N	396.687	4.874	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(Cl)c(Cl)c2)N1	587704186	IKGATAIKVZUKLL-WJWGPLDTSA-N	390.083	4.914	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(=O)c2ccc(Cl)cc2)N1	587704427	UCHQIRFZVGZHBN-YPMLDQLKSA-N	396.687	4.874	0	1	GJAF	
CSC(=C[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21)SC	587848503	WSUYHNAQOFRHIX-PSLIRLAXSA-N	376.360	4.905	0	1	GJAF	
O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1	587967331	NIXXQEHQBNYMFB-OGHNNQOOSA-N	399.903	4.697	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@@H]1c1cc(Cl)cc2nc(N)oc12	962378859	ZZGIWIBNOJMFBL-GOSISDBHSA-N	398.919	4.611	0	1	GJAF	
N=[S@](=O)(O)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1	1252528802	PMJRMQZTZDQECI-UHFFFAOYSA-N	377.425	4.949	0	1	GJAF	
CCCn1c(-c2cccc(C(F)(F)F)c2)nc2[nH]c(C3CCCC3)nc2c1=O	1772578399	LWPHKIXXRQMHBN-UHFFFAOYSA-N	390.409	4.873	0	1	GJAF	
Cc1cccc(C)c1C(=O)N[C@@H](c1ccncc1)C12CCC(CC1)N2C(C)C	1857769009	PFXROMKOWQXBBD-HMXGKDEJSA-N	377.532	4.575	0	1	GJAF	
CC(C)CNC(=O)C=C[C@@H]1[C@H](c2ccc3c(c2)OCO3)C=C[C@H]2CCCC[C@@H]21	2356547025	VXTOCKHOCRYKBS-HZEGPAAWSA-N	381.516	4.820	0	1	GJAF	
CC1=CC[C@@H]2[C@]3(C)C(=C(C)[C@@H]4C[C@@H]43)C[C@]34C5=COC(C)(C)[C@@H]3C[C@@H]1[C@@]24OC5=O	2356822225	FTFANYPHHGPNSJ-QTOJOWTNSA-N	378.512	4.940	0	1	GJAF	
O=C(N[C@H]1CCCC[C@@H]1O)c1c(-c2ccccc2Cl)noc1-c1ccccc1	774505	WLUGMOJXUMSTBH-ROUUACIJSA-N	396.874	4.695	0	1	GJAF	
CCc1cccc(CC)c1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C	13470194	GYPZKPCPQHCARI-VWNXMTODSA-N	393.531	4.791	0	1	GJAF	
Fc1cc2c(cc1OCCCN1CCN(c3cccc(Cl)c3)CC1)CCC2	26502399	ZKXZYXDIXASRSF-UHFFFAOYSA-N	388.914	4.559	0	1	GJAF	
O=C(O)CCn1c2c(c3cc(NC(=O)Nc4ccccc4)ccc31)CCCC2	28334318	VUWOMELBIBKJKD-UHFFFAOYSA-N	377.444	4.639	0	1	GJAF	
CCCCCOC(=O)[C@@H]1CCC[C@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C1	59894592	KLYWLMAPFXVQEZ-VSUXGOSMSA-N	390.568	4.547	0	1	GJAF	
N=C(O)c1cccc(-c2cc3c(cn2)ncn3-c2cccc(C(F)(F)F)c2)c1	82083154	UADXJANDDKHIKN-UHFFFAOYSA-N	382.345	4.990	0	1	GJAF	
CC[C@@H](C)NC(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccccc1	82133249	SCOVTKFDKXNNIO-OAHLLOKOSA-N	394.906	4.937	0	1	GJAF	
Cc1cccc(-c2nc(-c3ccc([S@@](C)=O)cc3)[nH]c2C2=CCOCC2)c1	96923869	YICIDIWXXPLPQY-MHZLTWQESA-N	378.497	4.593	0	1	GJAF	
Nc1nc(-c2ccc(-n3ccnc3)cc2)cc(-c2ccc(Cl)cc2Cl)n1	98083437	CODAQZKCYATQDP-UHFFFAOYSA-N	382.254	4.885	0	1	GJAF	
CC/C=C\C/C=C/C/C=C\C=C/C/C=C\C/C=C\CCC(=O)NC[C@@H](O)CO	169345092	KZYFDTNIWUYXBZ-QVVFCDSDSA-N	387.564	4.544	0	1	GJAF	
CC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21	222716443	UVNKMORLXPTMQX-INIZCTEOSA-N	398.919	4.779	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4cc(OC)c(F)cc4[nH]3)ccc12	586918868	RROPHVDNJAAABM-UHFFFAOYSA-N	396.418	4.739	0	1	GJAF	
Clc1cc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2cc1Cl	586966458	FALHBDRQLFKVKC-UHFFFAOYSA-N	378.244	4.607	0	1	GJAF	
Cc1cc(Br)ccc1-n1cccc1-c1nc2cc3c(cc2[nH]1)OCO3	586980987	IHVUVZCFQOZONC-UHFFFAOYSA-N	396.244	4.820	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1cc(F)ccc1OCC3	586988989	VMOIEKRNVAMQTP-UHFFFAOYSA-N	383.378	4.893	0	1	GJAF	
N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2ccc(SC(F)(F)F)cc2[nH]1	587052970	WCQMPSYAAKWJAW-LLVKDONJSA-N	387.814	4.776	0	1	GJAF	
Cc1c(Br)ccc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c12	587076901	ZKSDHXBGEPTVFJ-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
CC[C@@H](C)n1cc(Cl)c(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)n1	587078824	BUCBGSDPRKJXJV-SSDOTTSWSA-N	397.660	4.512	0	1	GJAF	
CC(=O)c1ccc(-c2cc(-c3nc4ccc([C@H](N)N=O)cc4[nH]3)ccc2F)cc1	587139523	NDNAWZJIBHFQMF-OAQYLSRUSA-N	388.402	4.962	0	1	GJAF	
COc1cc(OC)c2[nH]c(-c3cc(C)ccc3N(C)C(=O)OC(C)(C)C)nc2c1	587195124	BQRJIMHNQGGDOS-UHFFFAOYSA-N	397.475	4.927	0	1	GJAF	
CC(C)(CC(=O)O)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350049	HFTLBJIHLFLFPD-UGKGYDQZSA-N	386.419	4.540	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CCCc4nc(-c5ccccc5)sc41)[C@@H](C2)C3=O	587451918	LOXWNKLLRSKFIV-QMHKHESXSA-N	389.476	4.798	0	1	GJAF	
CCCCS(=O)(=O)c1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587532480	OCPNHEGKBLFAOS-JOCHJYFZSA-N	398.524	4.846	0	1	GJAF	
C[C@]1(c2cc(Cl)ccc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587549633	SDHXUJFWLCFNDQ-WIYYLYMNSA-N	381.815	4.505	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C(=O)O)c2Cl)N1	587697658	STGXOAMJJXBXRD-ZKANADHPSA-N	398.659	4.563	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cccs2)(C(F)(F)F)N1	587708678	DDKBVTSDSQWAAU-CLAHSXSESA-N	394.231	4.990	0	1	GJAF	
CCCn1nc(C2CC2)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587764411	PMUSPCQYZZKJEI-NSPYISDASA-N	392.316	4.696	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cccnc2)(C2CCC2)N1	587776355	WVUBIOYORYXDMF-HXPMCKFVSA-N	375.285	4.561	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncc(-c3ccccc3)[nH]2)N1	587791961	NHTIEGFIJFDRAP-VOJFVSQTSA-N	386.268	4.602	0	1	GJAF	
CC(=O)C[C@]1(Cc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587814189	RPXHQKRFSPDFDS-RNODOKPDSA-N	390.296	4.540	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nc2cc(F)c(F)cc2[nH]1	587861084	MOONJAMWCCTTJY-UHFFFAOYSA-N	394.303	4.721	0	1	GJAF	
NC(=O)N1CCc2sccc2[C@@H]1c1cnn(C2CCCC2)c1-c1ccccc1	962703573	MDXKVNNIBIIUQB-OAQYLSRUSA-N	392.528	4.753	0	1	GJAF	
Cc1cc(Cl)c(C)c([C@@]2(C)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1Cl	963032013	PHPLLNDIIFDWBW-ASSNKEHSSA-N	389.326	4.927	0	1	GJAF	
CN[C@@H]1CC2=C3C(=CC2)C[C@]2(C)[C@@]4(CC[C@H](C)[C@@]25CCC(C)=C5C4)[C@@H]3[N@]2C[C@@H]12	2356366018	YATZCAKYTSPZHT-MYMHRAMJSA-N	376.588	4.984	0	1	GJAF	
CCN(CC)C(=O)c1cccc(-c2csc([C@H](O)c3ccc(F)cc3)n2)c1	61926840	DKVLVEVVCOGMDI-LJQANCHMSA-N	384.476	4.513	0	3	GJAF	
CCOc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCC(C)C)cc1	773828	KDJZUAONODZMBT-UHFFFAOYSA-N	382.435	4.932	0	1	GJAF	
CCOC(=O)c1cc2cc(Cc3ccc4[nH]c(C(=O)OCC)cc4c3)ccc2[nH]1	1650331	RBVJUIQMEHTLLD-UHFFFAOYSA-N	390.439	4.593	0	1	GJAF	
CCCCc1ccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)CCC2)cc1	13557095	KEZKEEXPNIHUCO-UHFFFAOYSA-N	390.936	4.871	0	1	GJAF	
CCCOc1ccc(CNCc2cccn2-c2sc(C)c(C)c2C(=O)O)cc1	21935458	YKYKNXAXTKNTDJ-UHFFFAOYSA-N	398.528	4.932	0	1	GJAF	
COc1ccc(Cl)c(-c2nnc3sc(Cc4c[nH]c5ccccc45)nn23)c1	28712891	SWXROQPJIBMYOQ-UHFFFAOYSA-N	395.875	4.587	0	1	GJAF	
C[C@@]1(c2cccc(F)c2)NC(NCc2cccc(F)c2)=N[C@@H]1c1cccc(F)c1	43061200	BLUVEYDCCDEOLJ-GGAORHGYSA-N	395.428	4.809	0	1	GJAF	
O=C(N[C@H](c1ccc(C(F)(F)F)cc1)c1cnccn1)c1ccc(Cl)cc1	72184871	XVPDBCXWMNGLBB-QGZVFWFLSA-N	391.780	4.668	0	1	GJAF	
CC[C@H](C)NC(=O)c1cnc(NCC2CCCCC2)nc1-c1ccccc1F	82152201	MZGBPRRGHKMSPZ-HNNXBMFYSA-N	384.499	4.803	0	1	GJAF	
CCCCCNC(=O)[C@H](CCSC)Nc1nc(-c2cccc(F)c2)cs1	82195348	RVLNNQVYXMYBQZ-INIZCTEOSA-N	395.569	4.789	0	1	GJAF	
O[C@@H](CN1[C@@H]2CC[C@@H]1CC(c1ccccc1)C2)c1ccccc1Br	100799537	VNTZPQSLIJCQKU-OPYAIIAOSA-N	386.333	4.893	0	1	GJAF	
CCc1ccc(-c2ccc([C@H](CO)NC(=O)[C@H]3C[C@@H]3c3cccs3)cc2)cc1	142003337	BAWUIVSQZHKYDH-FKBYEOEOSA-N	391.536	4.931	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1cccc(OC(C)C)c1	166992883	CUHWSDROJUVQOG-LPHOPBHVSA-N	383.488	4.601	0	1	GJAF	
CN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H](C(C)=O)[C@H](O)C[C@@]2(C)[C@H]4CC[C@H]3C1(C)C	255196938	ATAITAIVBBHZKI-ZLVSZLQRSA-N	387.608	4.573	0	1	GJAF	
COc1cccc(C(=O)n2c(-c3cn(C)c4ccccc34)nc3ccccc32)c1	473099746	HIMJGMIFMSKIAO-UHFFFAOYSA-N	381.435	4.892	0	1	GJAF	
C[C@H](SCc1ccccc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	586964107	UVWVQLRIXHQNMO-AWEZNQCLSA-N	391.500	4.617	0	1	GJAF	
CSCC(C)(C)c1nc2c(Br)ccc(Br)c2[nH]1	586969748	XGJBFSGCLJLDIS-UHFFFAOYSA-N	378.133	4.729	0	1	GJAF	
Clc1cc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2c(Cl)n1	587007732	QDIQXZGRIPCZFP-UHFFFAOYSA-N	383.036	4.571	0	1	GJAF	
CCOc1ccccc1[C@@](N)(c1nc2cc(Cl)cc(C)c2[nH]1)C(F)(F)F	587092349	KLNWRBNYZAWGEI-QGZVFWFLSA-N	383.801	4.688	0	1	GJAF	
Cc1csc([C@@](O)(Cc2nc3cc(Cl)cc(Cl)c3[nH]2)C(F)(F)F)n1	587092862	BHLKCQYXFVGSMY-ZDUSSCGKSA-N	396.221	4.627	0	1	GJAF	
CCOc1ccccc1[C@@](N)(c1nc2cc3ccccc3cc2[nH]1)C(F)(F)F	587093334	SNNBIFZVYJINJU-HXUWFJFHSA-N	385.389	4.879	0	1	GJAF	
O=C(N[C@@H](c1ccccc1)c1nc2cc(Cl)cc(F)c2[nH]1)c1ccccc1	587220293	QNBCGENAGHEFNZ-SFHVURJKSA-N	379.822	4.875	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccccc1N1C[C@@H](C)O[C@H](C)C1)CC2=O	587475858	NCZWAEIFVVFUFN-LNPFQXMTSA-N	395.499	4.665	0	1	GJAF	
COC(=O)C[C@@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587497522	BJNPGMCITYSCQP-JOCHJYFZSA-N	384.859	4.643	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587518055	ZNGCGZHBFBDSCI-AUSIDOKSSA-N	385.504	4.689	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCc1cccc(Cl)c1C2	587553841	WHAOTYAFQUJDSK-NFBKMPQASA-N	392.838	4.935	0	1	GJAF	
Cc1cc(Cl)cnc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587554418	XHWDACMOGZQHNY-UWJYYQICSA-N	381.815	4.626	0	1	GJAF	
COc1ccc2nc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc2c1	587587625	PCGNBGVWQFXRDG-XUZZJYLKSA-N	399.402	4.652	0	1	GJAF	
CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1	587596437	OPGLYMVPKWZKMU-REWPJTCUSA-N	376.408	4.802	0	1	GJAF	
CC(C)(C)c1cnc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1	587616061	YTKNNKNXXISLHP-VQIMIIECSA-N	381.453	4.849	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1-c1nc2ccc(OC(F)(F)F)cc2s1	587651524	LJCHUSMUBNUFGP-UHFFFAOYSA-N	397.765	4.547	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc3ccc(Cl)cn23)N1	587701011	AAGBCNRFNIVEMM-VVVCHXIZSA-N	394.675	4.513	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncc(-c3ccccc3)[nH]2)N1	587791418	LZXWXAXBEFRENZ-VOJFVSQTSA-N	386.268	4.602	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC	587802415	RMIKDHNAUOTVBM-WLRWDXFRSA-N	394.284	4.619	0	1	GJAF	
CCN(CC)c1ncc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)s1	587853164	LBSWDKGITOJVRB-QLJPJBMISA-N	398.345	4.515	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccc(Br)c(F)c2[nH]1	587932719	YZSSUEKETDEZDK-ADLMAVQZSA-N	375.241	4.918	0	1	GJAF	
CO[C@@H](C)COC1CCC(c2nc3cc(Br)c(F)cc3[nH]2)CC1	587951217	GBRJIJXHOBVQEN-UNXYVOJBSA-N	385.277	4.542	0	1	GJAF	
Cc1ccc2oc([C@@]3(C)NC4(CC4)Cc4ccc(Br)cc43)cc2n1	961617809	WJHUKCLMQBLLIO-IBGZPJMESA-N	383.289	4.841	0	1	GJAF	
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12NCCc1cccc(-c3ccccc3)c12	962661370	CHAFHOWDPODABV-IQGLISFBSA-N	392.543	4.972	0	1	GJAF	
N=C1SCCN1C[C@@]1(c2ccccc2)NCCc2cccc(-c3ccccc3)c21	962672468	YFHAMNKCRMBVOJ-VWLOTQADSA-N	399.563	4.726	0	1	GJAF	
Cc1ccc(F)c([C@@]2(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1Cl	962712800	OHUFKKRDFPXNJA-KSSFIOAISA-N	385.788	4.697	0	1	GJAF	
FC(F)(F)c1cccc2c1[C@]1(CCCc3sccc31)NCC21CCOCC1	962956019	OBKYXDLWGOLHEZ-HXUWFJFHSA-N	393.474	4.998	0	1	GJAF	
CCOC(=O)c1cc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)n(C)n1	1772604891	JTDVYGYXNYDPSK-UHFFFAOYSA-N	397.287	4.771	0	1	GJAF	
Cc1ccc(Nc2nc3ncn(-c4c(C)cccc4Cl)c(=O)c3s2)cc1	1857562643	OQWFSIROIGDQSN-UHFFFAOYSA-N	382.876	4.856	0	1	GJAF	
CO[C@H]1CCCc2nc(Nc3ccc(I)cc3)sc21	1857654402	WTGSGCGWUCKPAI-LBPRGKRZSA-N	386.258	4.515	0	1	GJAF	
CC(=O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C	2356414162	HCAQWVKVUOLAIG-DVCCYCMPSA-N	376.581	4.592	0	1	GJAF	
CCCC[C@@H]1C=C(C)[C@@H](C[C@H](CCOC(=O)c2ccccc2)C(=O)OC)OC1	2356795312	LUZKBMDJOJYDFI-HLAWJBBLSA-N	388.504	4.564	0	1	GJAF	
COc1cccc([C@@H](NC(C)=O)c2nc(-c3cnc4ccccc4c3)cs2)c1	61907058	GUBFZGUNOQXTOI-OAQYLSRUSA-N	389.480	4.592	0	3	GJAF	
CCOC(=O)c1c2ccc(/C=C/c3ccccc3)ccc-2c(C(=O)OCC)c1N	1630284	DMEOGIXCUSGPEG-ZHACJKMWSA-N	389.451	4.897	0	1	GJAF	
Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)cc1C	2468035	BKGFEAWZJDEMNA-UHFFFAOYSA-N	377.469	4.648	0	1	GJAF	
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)C(C)(C)[C@H]3O	6381571	CIDDLYINUXNKQS-GTJPDFRWSA-N	384.472	4.770	0	1	GJAF	
O=C(c1ccccc1Cl)N1CCN(c2ccnc3cc(Cl)ccc23)CC1	8040609	QCINPJGFXLJBMQ-UHFFFAOYSA-N	386.282	4.504	0	1	GJAF	
CC(=O)O[C@H]1O[C@@H](C)[C@@H]2[C@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@H]3CCCC[C@@H]3C[C@H]12	36289064	BQTGXDXNXYXRIJ-BHKKRPJDSA-N	389.580	4.782	0	1	GJAF	
CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccccc4)n3)cc2s1	71297087	HGJJNVJRVBALPQ-UHFFFAOYSA-N	378.482	4.863	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccccc2F)n1	82152754	NGZLQFIDEWIDIN-HRCADAONSA-N	384.499	4.611	0	1	GJAF	
COc1ccc(-c2nc(SC)[nH]c2-c2ccc(OC)c(OC)c2)cc1OC	96906253	JBDCVFHIXPXBKS-UHFFFAOYSA-N	386.473	4.500	0	1	GJAF	
FC(F)(F)Oc1ccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)cc1	114335502	KOYYUKQDESGUIT-QGZVFWFLSA-N	390.409	4.538	0	1	GJAF	
N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)ccn2)CC1	169703634	FNFKHXDBFOHAGE-BGYRXZFFSA-N	391.494	4.577	0	1	GJAF	
CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)cc4)c(C)c3c2)CC1	202421810	LXIQZKITRZKTAT-UHFFFAOYSA-N	377.532	4.551	0	1	GJAF	
COC(=O)c1ccc(CNC2(c3ncc(-c4ccc(C)cc4)[nH]3)CCCC2)cc1	473094076	VSYDVKPQRZZGIU-UHFFFAOYSA-N	389.499	4.731	0	1	GJAF	
CCOC(=O)C1(c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)CCCC1	586989766	QHENPYIJCQEOAM-UHFFFAOYSA-N	387.435	4.527	0	1	GJAF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3	587075537	HOLKPQPTHWLOJF-UHFFFAOYSA-N	388.761	4.699	0	1	GJAF	
Cc1cc2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c2cc1Br	587081486	AJZYDYJNDJKNHX-UHFFFAOYSA-N	392.684	4.888	0	1	GJAF	
Cc1ccc2c(ccc3nc(-c4cccc(OCn5cc(Cl)cn5)c4)[nH]c32)n1	587081547	BXVBYHNZBXRGKU-UHFFFAOYSA-N	389.846	4.973	0	1	GJAF	
CC(=O)c1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c(O)cc1O	587207916	YWMYZUFWRMAQHB-UHFFFAOYSA-N	381.387	4.727	0	1	GJAF	
C[C@@]1(c2cccnc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331223	PVMYQMDYJBCKAB-RXVVDRJESA-N	383.806	4.854	0	1	GJAF	
CC1(C)[C@H]2CC[C@@]1(C)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C2=O	587348756	FDONRSRJAVGNCP-BLCURXPKSA-N	394.442	4.654	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(c4cc(Br)ccc4CC1(C)C)[C@@H](C2)C3=O	587417829	MRKXIOLCXYYIGJ-KKSFZXQISA-N	399.284	4.683	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(CCC(=O)c1ccc(SC)cc1)[C@@H](C2)C3=O	587449845	DFCGBTLJPXIQGO-JTSKRJEESA-N	382.481	4.586	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCCC(=O)O)(c1cccc(C)c1)CC2=O	587491954	XSKONWBFLJQWKQ-HSZRJFAPSA-N	382.456	4.769	0	1	GJAF	
COC(OC)c1c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccnc1Cl	587500401	OPFCGEORIVAKFP-KRWDZBQOSA-N	387.863	4.612	0	1	GJAF	
O=C1C[C@H](c2ccc(O)cc2OC(F)(F)F)Oc2c1ccc1c2CCCC1	587505663	MGXWFORVAUKICS-QGZVFWFLSA-N	378.346	4.876	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C2(CC2)C1	587519192	WNRSOFXWFURPOQ-DEOSSOPVSA-N	397.515	4.690	0	1	GJAF	
COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1Cl	587695297	REVIBFLTFBZUQO-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C)c3cc(F)ccc23)N1	587736468	VZKKZKGLBORTSF-DGIBIBHMSA-N	391.259	4.843	0	1	GJAF	
COc1ccc2c(c1)CC[C@]1(C2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587806284	HFVBRSDYZDVFJK-FKIZINRSSA-N	390.296	4.515	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587811092	VBZXDIRMXLFRTK-FKIZINRSSA-N	390.296	4.711	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCCCCCC(=O)O)N1	587824904	BBVSOWNSBJHMFP-KZULUSFZSA-N	386.305	4.763	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cc[nH]n3)s2)N1	587847862	MBTFDHPTDBKMOX-HUTHGQBESA-N	392.297	4.663	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cc1c(C)noc1C	587858691	MJOPBZSVZMOUBM-UHFFFAOYSA-N	394.258	4.743	0	1	GJAF	
Clc1ncc(I)c2nc(CC3CCCCCC3)[nH]c12	587961494	UIYVIIGMZOTLRF-UHFFFAOYSA-N	389.668	4.729	0	1	GJAF	
COc1cccc(NC(=O)CCCNC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)c1	653751743	UBECLXXXSCQLNE-SFHVURJKSA-N	396.531	4.532	0	1	GJAF	
COCCCN1CCc2ccc(OC)cc2[C@@]12CCCc1c(C)cc(C)cc12	961327784	VGRBBUGFKNVKOR-RUZDIDTESA-N	379.544	4.787	0	1	GJAF	
O=C(O)CC[C@@]1(c2ccc(Cl)cc2)NCCc2c(Cl)cc(Cl)cc21	963121408	LDZUSXYRHIJZJH-SFHVURJKSA-N	384.690	4.901	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@]1(C)c1nc2ccc(Cl)cc2[nH]1	963289007	HLLMUJMVHDSLBN-GOSISDBHSA-N	390.712	4.730	0	1	GJAF	
Cc1c(-c2nsc(=O)o2)c(=O)oc2cc3occ(C4CCCCC4)c3cc12	1857543899	DOYTXALPOSQSMU-UHFFFAOYSA-N	383.425	4.972	0	1	GJAF	
CO[C@@H]1C[C@@H]2[C@](C)(CC[C@@H](O)[C@]2(C)C(=O)O)c2cc3c(cc21)[nH]c1ccccc13	2356849949	PNOCWQUFKGNIIJ-FKSMOVJBSA-N	393.483	4.532	0	1	GJAF	
Cc1cccc(CNc2nc(-c3ccc(C(=O)N(C)C)cc3)nc3ccccc23)c1	4268403	ICSNZHGHNQQRJD-UHFFFAOYSA-N	396.494	4.919	0	1	GJAF	
COc1ccc(Nc2cc(C(=O)NC3CCCC3)c3ccccc3n2)cc1OC	4909566	XBQVKZOKNYTKNX-UHFFFAOYSA-N	391.471	4.668	0	1	GJAF	
COc1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1	6861212	QACFXLMWUBCWLA-UHFFFAOYSA-N	388.423	4.829	0	1	GJAF	
COc1cc(O)c(-c2ccc(O)c3c(OC)cc(C)cc23)c2c1[C@@H](C)N[C@H](C)C2	13359157	PXJPRGKZMGISMU-ZIAGYGMSSA-N	393.483	4.839	0	1	GJAF	biogenic
Cc1ccc(NC(=O)Nc2cccnc2)cc1Nc1nccc(-c2cccnc2)n1	28390775	QIYRTOCPBGMDNO-UHFFFAOYSA-N	397.442	4.630	0	1	GJAF	
Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CC[C@@H]2CC(=O)O	28951915	LFIBJUGNWDZWLQ-GOSISDBHSA-N	377.440	4.776	0	1	GJAF	
CC(=O)NCC[C@@H]1CCc2ccc3nc(CCCCc4ccccc4)oc3c21	43178898	VVTHTJLGCNKYSI-FQEVSTJZSA-N	376.500	4.949	0	1	GJAF	
O=c1cc(Cn2c(CC3CCCC3)nc3ccccc32)c2ccc(F)c(F)c2[nH]1	72108955	XYZJLPNLBXTRCR-UHFFFAOYSA-N	393.437	4.937	0	1	GJAF	
COc1cccc(CNCc2coc(-c3ccc(C(C)(C)C)cc3)n2)c1OC	72185664	NNLUSOVFTKUPPY-UHFFFAOYSA-N	380.488	4.946	0	1	GJAF	
Cc1nc(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)c[nH]1	84703733	VHCKBVYAKAYQCA-UHFFFAOYSA-N	398.466	4.920	0	1	GJAF	
CCOc1ccc(C[C@@H]2CN3C(=NC[C@@H]3CC)N2CC[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	101217239	SLKULTFZRRHDRE-FWKCKQQBSA-N	395.591	4.589	0	1	GJAF	
CC1(C)CC2=Nc3nc(S)nc(O)c3[C@@H](c3ccc(Cl)cc3)C2=C(O)C1	104115781	UBISNRJVDRKOPS-ZDUSSCGKSA-N	387.892	4.974	0	1	GJAF	
Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4ccccc4Cl)c3C2)nc1	114997354	YCUDKFILFQRHLI-HNNXBMFYSA-N	379.895	4.569	0	1	GJAF	
c1ccc(CCN2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)cc1	143767844	WBEUFVOMHJOXNI-UHFFFAOYSA-N	380.495	4.974	0	1	GJAF	
Brc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2	299862468	JROBXYMZRKYBQT-UHFFFAOYSA-N	394.066	4.621	0	1	GJAF	
O=C(O)c1cccnc1SCc1nc2ccc(Oc3ccccc3)cc2[nH]1	586968488	OXVDOIJAMCXAKO-UHFFFAOYSA-N	377.425	4.741	0	1	GJAF	
COC(=O)Cc1c(-c2ccccc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586990274	BYMAUQNXBOLLEG-UHFFFAOYSA-N	395.414	4.534	0	1	GJAF	
Clc1cc(Br)c2[nH]c(-c3csc([C@H]4CCCO4)n3)nc2c1	587017100	ROYBHMQWWOYOJQ-LLVKDONJSA-N	384.686	4.954	0	1	GJAF	
COc1cc2nc(-c3csc(=Nc4cccc5ncccc45)[nH]3)[nH]c2cc1F	587018067	SCNFKQPAFUTDTD-UHFFFAOYSA-N	391.431	4.548	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c(CCc3ccccc3Cl)nc2c1	587057688	CVOHIZDFPMJCRL-UHFFFAOYSA-N	393.668	4.551	0	1	GJAF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2c(N)ccnc2[nH]1	587088190	URRSVNPDXNKNGM-SREVYHEPSA-N	399.285	4.571	0	1	GJAF	
Cc1ccc(CNC(=O)Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587105003	ZAJPAKFRCUMQIN-UHFFFAOYSA-N	392.458	4.614	0	1	GJAF	
C[C@@]1(CCN2CCCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587342934	HZBXSVCJZWPGDH-GMAHTHKFSA-N	383.463	4.525	0	1	GJAF	
CC[C@@H](C)c1ccc(NC(=O)C[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587432944	NRRBEEBCDGPVQK-USPKDDAKSA-N	393.483	4.744	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4cnc(OC)cc4C)s1)[C@@H](C2)C3=O	587453171	VJLHJIAPMYMFBU-FPTDNZKUSA-N	393.464	4.624	0	1	GJAF	
O=C1C[C@H](c2cccc(NC(=O)C(F)(F)F)c2)Oc2c1ccc1c2CCCC1	587501339	RUGIMBBBEGEWCL-GOSISDBHSA-N	389.373	4.773	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CSCc1c(F)cccc12	587569425	KYNIWKABDLICHG-SIKLNZKXSA-N	394.423	4.635	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCSc1c(F)cccc12	587573555	ZNSRNVNCZIWQBL-XMSQKQJNSA-N	394.423	4.884	0	1	GJAF	
CCO[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1(CC)CC	587602800	YXQNFAQOTNVLPZ-SELNLUPBSA-N	382.456	4.708	0	1	GJAF	
COC(=O)c1[nH]c2cc(Cl)c(F)cc2c1C(=O)c1cccc(OC(F)F)c1	587629366	MKUXBVJHWZYUKV-UHFFFAOYSA-N	397.736	4.579	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3cc(Cl)ccc32)N1	587703324	XVCLLYPWNSDWDR-YPMLDQLKSA-N	380.688	4.966	0	1	GJAF	
CC[C@]1(c2ccccc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21	587809842	VJINIHPPHIONOK-CWTRNNRKSA-N	378.285	4.785	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(O)c1	587858890	OPBOVPGHNBGYHN-UHFFFAOYSA-N	377.227	4.650	0	1	GJAF	
Cc1c(F)ccc2c1[C@H](c1ncc(-c3ccc(Br)cc3)[nH]1)NCC2	962144407	KMAAMTZGJRMAAI-GOSISDBHSA-N	386.268	4.522	0	1	GJAF	
CCOc1cc([C@@H]2NCCc3cnc4c(OC)cccc4c32)c(Cl)cc1OC	963046204	IKJDKHDMLBXJOM-QFIPXVFZSA-N	398.890	4.539	0	1	GJAF	
Clc1ccc2c(NCCCCN=c3cc[nH]c4cccnc34)ccnc2c1	1857606046	QBOUPMXRVIIJPY-UHFFFAOYSA-N	377.879	4.558	0	1	GJAF	
C[C@H](Oc1cc(-c2cnn3ccccc23)cnc1N)c1cc(F)ccc1Cl	1911576008	AKUUDOOIXFRFPV-LBPRGKRZSA-N	382.826	4.911	0	1	GJAF	
COc1ccc(SC[C@H](O)Cn2c3ccccc3c3ccccc32)c(OC)c1	84705075	MOPLCRQLYGXMBV-MRXNPFEDSA-N	393.508	4.965	0	3	GJAF	
Cc1cc(Nc2cc(F)c(F)c(F)c2)cc(=O)n1-c1cc(F)c(F)c(F)c1	199264098	TWPZDAAOTLMGPK-UHFFFAOYSA-N	384.279	4.724	0	3	GJAF	
COC(=O)C1=C(C)CC(C)=C(C(=O)O)[C@H]1c1ccc(Cl)c(C(F)(F)F)c1	577336	JDOMQVNOMHIODP-OAHLLOKOSA-N	388.769	4.737	0	1	GJAF	
CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(C(C)=O)c2)cc1	13814337	ZBAGZGHBYQNLID-UHFFFAOYSA-N	390.527	4.557	0	1	GJAF	
C[C@@H]1CN(CCc2cccs2)CC[C@@H]1N(C(=O)c1ccco1)c1ccccc1	26741359	BLTSMIPUZBPCHW-NQIIRXRSSA-N	394.540	4.941	0	1	GJAF	
O=C1C[C@H](O)C[C@H](C[C@H]2c3ccc(F)cc3-c3cc(Cl)cc(Cl)c32)O1	27981303	YUWQCFRCQVGNKQ-HSMVNMDESA-N	381.230	4.701	0	1	GJAF	in-vitro
COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2C(F)(F)F)cc1	28527509	RXFPSTKJXAJISI-UHFFFAOYSA-N	380.318	4.505	0	1	GJAF	
c1cc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc(OC2CCCCC2)c1	28570704	MVQDOZILCNZCTP-UHFFFAOYSA-N	397.563	4.845	0	1	GJAF	
Cc1ccc([C@@H](CCN(C)C)NC(=O)CCc2ccc(C(F)(F)F)cc2)cc1	28653974	ODKOYJCCEAJOTN-HXUWFJFHSA-N	392.465	4.756	0	1	GJAF	
C[C@H](C(=O)NCCCN(C)C)c1ccccc1Nc1c(Cl)cccc1Cl	43019124	UWYFNSWZGGGISG-AWEZNQCLSA-N	394.346	4.908	0	1	GJAF	
CCCCCc1nc(-c2cnc(NCCOC)nc2-c2ccccc2)oc1C	82163336	HRGUWPUNFMTHNA-UHFFFAOYSA-N	380.492	4.898	0	1	GJAF	
O=C(Nc1nc2ccccc2s1)Nc1cccc2c1[C@H]1CCCCN1C2=O	95579278	KLINOTAGIDPFDA-OAHLLOKOSA-N	378.457	4.621	0	1	GJAF	
COc1ccc2[nH]cc(CN3[C@H]4CC[C@H]3CC(O)(c3ccc(Cl)cc3)C4)c2c1	101185182	HFZAKKDYDONOQJ-OALUTQOASA-N	396.918	4.845	0	1	GJAF	
N[C@H]1CC[C@H](N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)CC1	253660092	NBHBJMAKRVXUPR-HZCBDIJESA-N	389.543	4.789	0	1	GJAF	
O=C1C[C@@H](Sc2ccccc2)N1C(=O)NC(c1ccccc1)c1ccccc1	299855690	BGEDTEGZRHBCPE-OAQYLSRUSA-N	388.492	4.836	0	1	GJAF	
FC(F)COc1cccc(-c2nc3c(Cl)cc(Br)cc3[nH]2)n1	587126266	WCBDIMASSUCEQY-UHFFFAOYSA-N	388.599	4.685	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3cccc(C(F)(F)F)c3[nH]2)C(F)(F)C1	587132085	JJCXETQYMZRLQJ-JTQLQIEISA-N	391.340	4.551	0	1	GJAF	
O=Cc1ccc(-c2cc(F)ccc2-c2nc3cc4c(cc3[nH]2)CCC(=O)N4)cc1	587158587	OXOCFUSYXNFTNZ-UHFFFAOYSA-N	385.398	4.733	0	1	GJAF	
CN(C)[C@H](c1ccc(F)cc1)c1nc2ccc(OCc3ccccc3)cc2[nH]1	587164552	WBGVTKYYLFEGIQ-JOCHJYFZSA-N	375.447	4.932	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3c(OC(=O)c4ccccc4)cccc31)O2	587403400	LTWNRYNTTQYNPP-RUZDIDTESA-N	399.446	4.603	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccn1-c1ccc(C(F)(F)F)cc1)[C@@H](C2)C3=O	587423891	WAFKQOYWMZMAJM-HRAATJIYSA-N	399.368	4.993	0	1	GJAF	
C[C@@]1(c2cc(F)nc(N3CCCC3)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587505536	IUWCNPIILZMRLP-QHCPKHFHSA-N	380.463	4.580	0	1	GJAF	
CCCn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C(F)(F)F)n1	587507381	LXQXESFGSVIJAG-KRWDZBQOSA-N	378.394	4.897	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccn1-c1ccccc1	587580020	WQMHMTOCXOKVDH-XUZZJYLKSA-N	383.403	4.886	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3ccc(F)cc3C2)N1	587737035	XTFDPPSDYHZLDY-WLRWDXFRSA-N	378.260	4.646	0	1	GJAF	
CCCn1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C2CC2)n1	587766453	WFIWULGYMANLJI-WYRIXSBYSA-N	392.316	4.696	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ncccn3)cc2)N1	587774096	LHPDFKVMRKXEEY-BLVKFPJESA-N	398.279	4.669	0	1	GJAF	
COc1ccc(OC)c(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1OC	587798741	VRLIJSAKVURQKG-UHFFFAOYSA-N	386.757	4.928	0	1	GJAF	
Cc1c[nH]c2c1[C@]1(CC(C)(C)C2)N[C@H](C)Cc2cc(Br)c(F)cc21	587802148	KFDFJIYLHXHWFG-MPBGBICISA-N	391.328	4.975	0	1	GJAF	
CC(C)[C@@]1([C@@H]2CCCCC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21	587823368	PGISRPIDIYOLSJ-TVZGQMOCSA-N	382.317	4.733	0	1	GJAF	
COc1cccc2cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)oc12	587831610	IDCKNOSEGSDCMA-MGNBDDOMSA-N	390.252	4.967	0	1	GJAF	
COc1ccc(/C=C\Cc2nc3cc(Br)cc(C)c3[nH]2)c(OC)c1	587928695	HILQMGDFXSSVSP-PLNGDYQASA-N	387.277	4.907	0	1	GJAF	
CC[C@@]1(Cc2nc3c(C)c(Br)cnc3[nH]2)CC(=O)c2ccccc2C1	587959070	CBUKNGQNIORKLV-FQEVSTJZSA-N	398.304	4.797	0	1	GJAF	
C[C@@]1(c2ccc(Cl)cc2Cl)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962729239	HHVZWUIWQJOMDM-NVXWUHKLSA-N	388.216	4.903	0	1	GJAF	
O=C1C[C@H]([C@@H](CC(=O)c2ccccc2)c2ccccc2)C(=O)c2ccccc2N1	1856901	VWBKGSBRCKPOCA-LEWJYISDSA-N	383.447	4.885	0	1	GJAF	
COc1ccc2c(c1)OC[C@@H]1c3cc(O)c(OCC4CCCCC4)cc3O[C@@H]21	6484856	BZFZBVCGXBWVOR-JPYJTQIMSA-N	382.456	4.970	0	1	GJAF	
O=C(O)C[C@H](Sc1ccccc1NC(=O)Cc1ccccc1)c1cccnc1	13589271	HARAYOXQRWKVHJ-FQEVSTJZSA-N	392.480	4.571	0	1	GJAF	
O=C(O)C[C@H](Sc1cccc(NC(=O)CC2CCCC2)c1)c1cccnc1	13589293	RIXZEKBZCBZHKR-IBGZPJMESA-N	384.501	4.909	0	1	GJAF	
CC(C)CCOc1c(Br)cc(CCC(=O)O)cc1Br	13643208	ODAODKMSZRASPS-UHFFFAOYSA-N	394.103	4.654	0	1	GJAF	
CC[C@H]1Cn2nc(-c3ccc(OC)cc3C)c3nc(C)cc(c32)N1CC1CC1	13672749	XRUBMOVAKROZBV-KRWDZBQOSA-N	376.504	4.732	0	1	GJAF	
COc1ccc(NC(=O)CCC2CCCCC2)cc1NC(=O)c1ccc(O)cc1	26993406	YUNCNGDNNQLHIK-UHFFFAOYSA-N	396.487	4.952	0	1	GJAF	
O=C(O)[C@H]1CCCN(CCCCOc2ccccc2/C=C/c2ccccc2)C1	27729724	HMYSKKWGBSPEGC-FRFYRWIFSA-N	379.500	4.813	0	1	GJAF	
Cc1ccc2cc3cc(C(=O)N[C@H](C)c4ccc5c(c4)OCCO5)oc3nc2c1	34861054	DOAAMFBDSUUFBE-CQSZACIVSA-N	388.423	4.552	0	1	GJAF	
Cc1ccc(-c2ccc(Cl)c(C(=O)NC[C@]3(O)CCCC(C)(C)C3)c2)nc1	43017968	AADISMNEXUCPMN-QFIPXVFZSA-N	386.923	4.772	0	1	GJAF	
Cc1ccc(NC(=O)N[C@H]2CCN(c3ccnc4cc(Cl)ccc34)C2)cc1	45302218	GMKHUBGYPASRCC-KRWDZBQOSA-N	380.879	4.597	0	1	GJAF	
O=C(/N=c1\[nH]c2ccccc2n1Cc1ccc(Cl)cc1)c1ccc(F)cc1	66123255	FIHCVWOWPRVEDA-UHFFFAOYSA-N	379.822	4.551	0	1	GJAF	
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccc(O)cc2)s1	96927950	ILYNRQUIMSWFFI-UHFFFAOYSA-N	392.480	4.574	0	1	GJAF	
COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(SC)nc(O)c32)cc1	100704613	LQDPKXFXUGMKKU-OAHLLOKOSA-N	397.500	4.763	0	1	GJAF	
O=C1[C@H]([C@@H](O)c2cccc(Oc3ccccc3)c2)CCCN1Cc1ccccc1	103282680	DSEZNUXTYXMFTI-ZEQRLZLVSA-N	387.479	4.951	0	1	GJAF	
O=C1N=C2/C(=C/c3ccc(Cl)cc3)CNC[C@@H]2[C@@H](c2ccc(Cl)cc2)N1	169729995	KYRHFJFGKUVOHZ-QWXUZBRKSA-N	386.282	4.502	0	1	GJAF	
O=C1c2ccoc2CC[C@H]1Cc1nc2cc(Br)cc(Cl)c2[nH]1	586907574	MYFVYKFQJVVDIY-QMMMGPOBSA-N	379.641	4.560	0	1	GJAF	
CCOc1cc(/C=C/c2nc3cncc(C)c3[nH]2)cc(Br)c1OC	586977460	GWFXUQJGNNNACT-AATRIKPKSA-N	388.265	4.607	0	1	GJAF	
COCCN1C(=O)CC[C@H](c2nc3ccc(C)cc3[nH]2)[C@H]1c1ccccc1Cl	587063278	SHACDDGSUGWLHA-HRAATJIYSA-N	397.906	4.618	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)CC(=O)C[C@H]4c1ccco1)-c1ccccc1C2=O	587101401	MTYXIHTYAHQQFM-SFHVURJKSA-N	379.415	4.995	0	1	GJAF	
CCCOc1cc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2cc1Br	587175474	ZCEXAQIMIRQLGL-KRWDZBQOSA-N	391.240	4.930	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1cccc(Br)c1)(C1CC1)[C@@H](C2)C3=O	587417527	LQQNZYMZZCNZKV-OXJNMPFZSA-N	385.257	4.511	0	1	GJAF	
CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC=C(C)C	587441660	LQRPBOYYAVZTEA-KOSHJBKYSA-N	394.467	4.928	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccc(-c4ccc(C(=O)O)cc4)c1)[C@@H](C2)C3=O	587450010	LNJAQEIDQWRCFA-CVDCTZTESA-N	386.403	4.549	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1coc3cc(C)c(C)cc3c1=O)CC2=O	587494180	XQFUQFQWKSIQMC-NRFANRHFSA-N	378.424	4.774	0	1	GJAF	
COc1cccc(-n2cc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cn2)c1	587517712	SNSNDGDMUNFLOW-DEOSSOPVSA-N	388.467	4.640	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCc1cc(Cl)ccc12	587552782	SLTVUOQNZAPROY-KNQAVFIVSA-N	378.811	4.849	0	1	GJAF	
C[C@H](Oc1ccccc1)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587597790	WIAAGFNBJJWNFI-RWAHWCJQSA-N	376.408	4.580	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1C12CC3CC(CC(C3)C1)C2	587603063	MPVLYSGJNJQYHJ-UWALOUAHSA-N	376.452	4.939	0	1	GJAF	
Cc1cc(Cl)cc2c(NC(=O)CCC(=O)O)c(-c3ccc(F)cc3F)[nH]c12	587624905	WOJIIKNRYMJNOE-UHFFFAOYSA-N	392.789	4.878	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3ccccc3n2)N1	587777453	HVMYDCNKVLJPKB-YUNKPMOVSA-N	385.280	4.934	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C	587800662	HJVZFZPXVLJEQK-BLVKFPJESA-N	378.285	4.919	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3[nH]c(O)cc3c2)N1	587801078	DCPBJPDNOWNRIH-OVWNDWIMSA-N	389.268	4.573	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C	587807121	LMINDIGXFPNQFE-BUXKBTBVSA-N	378.285	4.837	0	1	GJAF	
COc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1S	587842441	DVYZLIGTXABQPS-YPMLDQLKSA-N	396.325	4.683	0	1	GJAF	
COc1ccc2c(c1)C[C@@H](c1nc3cc(Br)cc(F)c3[nH]1)CC2	587937846	OHYRVPYEZUNNHW-NSHDSACASA-N	375.241	4.746	0	1	GJAF	
CCCCC[C@H](C(=O)OCC)[C@]1(C)c2cc(OC)ccc2CCN1C(C)C	962095255	YHMYZDMLTCHGDM-NFBKMPQASA-N	375.553	4.937	0	1	GJAF	
Cc1ccc(C(=O)[C@@H](C)Oc2ccc([C@@H]3NCCc4ccc(O)cc43)cc2)cc1	963341088	JXCPGVDQHQVALH-OSPHWJPCSA-N	387.479	4.586	0	1	GJAF	
CCOc1c(Cl)cc(-c2nnc(-c3ccc(C(=O)O)cc3)o2)cc1Cl	1857541805	GAEORWGJDOIUJM-UHFFFAOYSA-N	379.199	4.807	0	1	GJAF	
c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1	36380612	GFOASKPCKCZBDL-UHFFFAOYSA-N	375.453	4.742	0	3	GJAF	
c1ccc(-c2nnc3c4c(c(OCCc5ccccn5)nn23)C2CCC4CC2)cc1	13610308	LTIQJQOJEAIYPU-UHFFFAOYSA-N	397.482	4.563	0	1	GJAF	
Cc1ccnc(N2CCN(CCc3c(C)n4c5c(cccc35)CC[C@H]4C)CC2)c1	13740442	YSCAQEMUFUFOJY-LJQANCHMSA-N	388.559	4.525	0	1	GJAF	
CCCCc1cc(=O)cc(OC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1	28251476	KOHHDFCWUKSOOB-UHFFFAOYSA-N	391.467	4.613	0	1	GJAF	
Clc1ccc([C@]2(Cn3ccnc3)OC[C@H](Cc3ccccc3)O2)c(Cl)c1	28766644	FVQXUJLERSWLAI-FXAWDEMLSA-N	389.282	4.701	0	1	GJAF	
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(C2CCNCC2)ccc1Cl	28825649	NSYQKMCQOMBSNE-UHFFFAOYSA-N	386.967	4.753	0	1	GJAF	
COc1ccc(C(=O)C2CCN(Cc3coc(-c4ccc(F)cc4)n3)CC2)cc1	28966142	BPRMXMPFWBMLPA-UHFFFAOYSA-N	394.446	4.584	0	1	GJAF	
O=C(Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccccc2)n1)C1CCCC1	29061820	HAYHNFCAHWXBMY-UHFFFAOYSA-N	387.439	4.668	0	1	GJAF	
CCCC[C@H]1C=Cc2c3c(c4oc(=O)cc(CCC)c4c2O1)C(=O)[C@H](C)CO3	29133550	DJOCZEDOZMEOHG-HIFRSBDPSA-N	382.456	4.921	0	1	GJAF	
CN1CCN(C2=Nc3cc(Cl)ccc3CC=C2c2ccc(Cl)cc2)CC1	40504190	LOMPZGZECAHUFI-UHFFFAOYSA-N	386.326	4.911	0	1	GJAF	
O=C1c2ccccc2[C@](O)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1	66111888	DGWNHIXOANURKW-OAQYLSRUSA-N	384.262	4.843	0	1	GJAF	
CCCN(CC1CC1)c1nc(N[C@@H](C)CC)nc(Oc2ccc(OC)cc2)n1	82066597	PZUOHXJXLZGCOU-HNNXBMFYSA-N	385.512	4.509	0	1	GJAF	
CCCCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1ccncc1	100703416	ODRYDOUXUHUNFK-OAHLLOKOSA-N	382.489	4.683	0	1	GJAF	
COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)cc1OC	103225144	BAQPWVGCKOCBIN-UHFFFAOYSA-N	390.439	4.931	0	1	GJAF	
CCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc2nc(N)nc(N)c2c1	169344369	MGJYKUHGDVTJQX-UHFFFAOYSA-N	390.318	4.908	0	1	GJAF	
COc1ccc(NC(=O)Nc2ccc(-c3nc[nH]c4ncc(C)c3-4)cc2F)cc1	473154346	GKSKIDCXRNOUPX-UHFFFAOYSA-N	391.406	4.677	0	1	GJAF	
OCc1ccccc1-c1cccc(-c2nc3cc(Br)ncc3[nH]2)c1	586895160	RPHCOPIXLAEFIJ-UHFFFAOYSA-N	380.245	4.547	0	1	GJAF	
FC(F)(F)c1cc2nc(-c3nc(Br)sc3C3CC3)[nH]c2cn1	587012925	NTWITTHBLBOFDX-UHFFFAOYSA-N	389.200	4.740	0	1	GJAF	
Cc1c(Br)cc2[nH]c(-c3ccc(F)c(Br)n3)nc2c1C	587154976	HNOHBPMNPGQRLG-UHFFFAOYSA-N	399.061	4.906	0	1	GJAF	
Fc1ccc(-c2cn3c(Cc4nc5ccnc(Cl)c5[nH]4)csc3n2)cc1	587165662	AFTFKPBJULYLGT-UHFFFAOYSA-N	383.839	4.717	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@](Cc2ccccn2)(C2CC2)[C@H]1c1ccc(F)cc1	587340997	UZFAJGUTUZQQIV-LADGPHEKSA-N	389.426	4.677	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@H]([C@H]3CCOC3)C2)[C@H]1c1ccc(F)cc1	587355059	CFKHFOOXKQFTTP-JXTCGWGKSA-N	396.458	4.856	0	1	GJAF	
Cc1nc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)s1	587372718	GDZUXVIQLLOGCU-GHTZIAJQSA-N	383.444	4.879	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1nc3ccccc3n1C(F)F)CC2=O	587465310	HEJICJBUMDSXJC-NRFANRHFSA-N	386.398	4.970	0	1	GJAF	
O=C1C[C@H](c2cnn(-c3cccc(Cl)c3)n2)Oc2c1ccc1c2CCCC1	587500099	LSBJEGPIHLULJA-HXUWFJFHSA-N	379.847	4.506	0	1	GJAF	
C[C@@H]1CCN(Cc2ccccc2)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514283	MYWFIHCQVSZSMK-CJAUYULYSA-N	375.512	4.811	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(Cl)cc1Cl	587552188	OFQFRMKUXJBEQH-VQIMIIECSA-N	388.206	4.797	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(C(F)(F)F)s2)N1	587718260	HXRAYCFDEZAEGD-QTTZVWFDSA-N	395.219	4.687	0	1	GJAF	
COc1ccc(CC[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587772491	NZZOQXBFMJFZIY-BZNIZROVSA-N	393.300	4.508	0	1	GJAF	
COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1SC	587845901	OTPIOKRXWAXQFS-XTZNXHDOSA-N	396.325	4.942	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cnc3ccsc3c2)N1	587857610	LKKGBVDAWHPSEV-MLCYQJTMSA-N	391.309	4.996	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1scnc1C	587861927	YJQDPBBNIAWOJI-UHFFFAOYSA-N	382.272	4.709	0	1	GJAF	
Fc1ccccc1-n1cc([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cn1	962723193	YNTNCKQEUIVMGT-OPAMFIHVSA-N	397.494	4.604	0	1	GJAF	
Cc1[nH]c2ccccc2c(=O)c1CC[C@@]1(C)c2c(F)cccc2C[C@H]2CCCN21	963098549	IKHOEUWVQGUZLL-CJAUYULYSA-N	390.502	4.844	0	1	GJAF	
COC(=O)c1ccccc1SCc1ccc(C(=O)Nc2ccccc2N)cc1	1857578724	IROTVEOFDGOHDF-UHFFFAOYSA-N	392.480	4.600	0	1	GJAF	
COc1ccc([C@H]2CC(=O)c3c(OC)cc4c(c3O2)C=CC(C)(C)O4)cc1OC	13397639	PSOXBXMOSKWAMU-QGZVFWFLSA-N	396.439	4.603	0	1	GJAF	biogenic
CCc1cnc2c(OC)ccc(C(=O)Nc3c(Cl)cncc3Cl)c2c1	13442839	RDNSHMMDOPSGFK-UHFFFAOYSA-N	376.243	4.760	0	1	GJAF	
Cc1cc(=O)c(-c2ccc3c(c2)CCCC3)c(-c2ccc(S(C)(=O)=O)cc2)o1	13581193	DQXBCENFYCGZAA-UHFFFAOYSA-N	394.492	4.565	0	1	GJAF	
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1Br	13645657	LYJZDOJMUYAZNO-WAYWQWQTSA-N	379.250	4.654	0	1	GJAF	
COc1ccc(C[C@H]2c3c(c4cc(C)ccc4n3C)CCN2C)c(Cl)c1OC	26671018	RACYRBNGVZFWQW-IBGZPJMESA-N	398.934	4.929	0	1	GJAF	
O=C(Cc1c(-c2ccccc2)[nH]c2ccccc12)N(Cc1ccncc1)C1CC1	27994874	RMWSUCRYTTWVOL-UHFFFAOYSA-N	381.479	4.964	0	1	GJAF	
Cc1ccc(S(=O)(=O)N2CCC(Br)=C[C@@H]2C2CCCCC2)cc1	28704335	RCLXGVAWSINEQH-GOSISDBHSA-N	398.366	4.617	0	1	GJAF	
O=C(Nc1ncc(C(F)(F)F)o1)[C@H]1c2ccccc2Oc2cc(F)ccc21	38722209	HALDSDAKXMSJQL-HNNXBMFYSA-N	378.281	4.709	0	1	GJAF	
CN(C(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O)c1ccccc1	40394260	FEGWZNRFIPWQSF-UHFFFAOYSA-N	385.419	4.649	0	1	GJAF	
O=C1OCc2c1cc1ccc3c(c1c2-c1ccc(OC(F)(F)F)cc1)OCO3	45373138	JAUZFNDYPZQOQQ-UHFFFAOYSA-N	388.297	4.805	0	1	GJAF	
Cc1cc2c(c(O)c1C(=O)O)[C@@H]1[C@H](C(=O)CC(C)C)[C@]3(C)CCC[C@@](C)(O2)[C@H]13	53226542	AVPXOZYNMYVDJM-FIOICFSSSA-N	386.488	4.685	0	1	GJAF	biogenic
CC[C@@H](c1oc(CO)cc(=O)c1O)c1c(-c2ccccc2)[nH]c2ccccc12	64559541	GIKYEEHYBMTAIM-MRXNPFEDSA-N	375.424	4.528	0	1	GJAF	
CCOc1cccc(-c2nc(CNCCN(CC)c3cccc(C)c3)co2)c1	72182685	OVEKFVQBSIVDDW-UHFFFAOYSA-N	379.504	4.665	0	1	GJAF	
COCc1cc(OC)c(-c2nc3c(C)ccc(N(C)C)c3cc2C)c(OC)c1	84669275	LGWQIPUHAOTKDG-UHFFFAOYSA-N	380.488	4.748	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](C(=O)c1ccc3c(c1)C=CC(C)(C)O3)CCO2	95577671	AJKQXHXSYGAERQ-INIZCTEOSA-N	380.440	4.637	0	1	GJAF	
CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cnn(C)c4)cc23)CC1	95583686	BVLYMIHOEUYZBL-UHFFFAOYSA-N	388.490	4.979	0	1	GJAF	
CN1CCN(c2cccc(-c3c(-c4ccc(F)cc4)nc4ccccn34)c2)CC1	96927582	QHIXKXWTPNWSEV-UHFFFAOYSA-N	386.474	4.559	0	1	GJAF	
CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccn2)C2=C(O)CCCC2=N1	103545038	WKDVLVQOFBDGBF-QHCPKHFHSA-N	388.467	4.676	0	1	GJAF	
CCN(CC)C(=O)COc1ccc2c(c1)C(C)(C)c1oc3ccccc3c1C2=O	114802212	NJKOYAASAGJQHD-UHFFFAOYSA-N	391.467	4.550	0	1	GJAF	
O=C(OCCCc1ccccc1)c1sc2ccccc2c1OC1CCNCC1	169307394	OSUAXRMAMVNABM-UHFFFAOYSA-N	395.524	4.822	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	586917041	QWEWZVVGZLTIGV-KUHUBIRLSA-N	392.352	4.937	0	1	GJAF	
COc1cc(/C=C/c2nc3ccc(C(N)=O)cc3[nH]2)cc(Cl)c1OCC(C)C	587046017	CAQDDFWWSHEAJB-QPJJXVBHSA-N	399.878	4.529	0	1	GJAF	
Clc1cccc(-n2nc(-c3nc4cnc(Cl)[nH]c-4n3)cc2-c2ccco2)c1	587068029	GCXBCHSZNQJFMK-UHFFFAOYSA-N	397.225	4.724	0	1	GJAF	
CC(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2c1	587080958	IGFUVWOKHWASOL-UHFFFAOYSA-N	387.830	4.796	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(F)cc(Cl)cc1Br)O2	587382391	QPMLBSKZPMPWTA-CQSZACIVSA-N	384.632	4.839	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc(CN3CCCC3)cs1)CC2=O	587493038	FQTTYEPLQFKCGT-JOCHJYFZSA-N	385.529	4.883	0	1	GJAF	
O=C1C[C@H](c2cnn(Cc3ccc(F)cc3)c2)Oc2c1ccc1c2CCCC1	587510862	XWKHTRHWYJCYHJ-JOCHJYFZSA-N	376.431	4.656	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)CC(C)(C)O2	587530444	CDANPNRRDIPKPS-XMMPIXPASA-N	378.468	4.996	0	1	GJAF	
COc1cccc(Cl)c1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542257	IBQGJIHSZBVPDN-SIKLNZKXSA-N	396.826	4.931	0	1	GJAF	
CC(C)COc1cccc(OCc2nc3ccc(Br)cc3[nH]2)c1	587565770	JZAPACBKWNOOEA-UHFFFAOYSA-N	375.266	4.939	0	1	GJAF	
CC[C@]1(c2cccc(F)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587566793	BDNBDROBPARCQA-XMSQKQJNSA-N	382.362	4.938	0	1	GJAF	
CC(C)C[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587587605	PAGCNQDVMASZQG-REWPJTCUSA-N	375.424	4.690	0	1	GJAF	
Cc1ccc2oc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2n1	587588596	UEBDQHWEWUFKEA-NZQKXSOJSA-N	387.391	4.719	0	1	GJAF	
O=C(O)Cc1c(-c2ccc[nH]2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587627948	MTMJYDICUDCXGL-UHFFFAOYSA-N	376.256	4.828	0	1	GJAF	
CCOc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F	587725705	RRXDERHVCQCOIW-NSPYISDASA-N	396.275	4.924	0	1	GJAF	
CCCSc1ncc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1	587845851	OLNNPHUPXSZLSC-QFYYESIMSA-N	396.329	4.504	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1c(F)cccc1F	587861255	PFFAOIFKHXSDIA-UHFFFAOYSA-N	382.288	4.544	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(C)c(N)c1	587863883	CWALTXOPWDAKBS-UHFFFAOYSA-N	389.377	4.547	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)NCC2	962925322	YVPBXIZIZAVLGF-INIZCTEOSA-N	391.359	4.816	0	1	GJAF	
CC[C@@]1(C[C@H]2CCCO2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962952290	GNUGVFDQBQRRDS-QRWLVFNGSA-N	383.454	4.531	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@](c1ccccc1)(c1c(C)cccc1N)NCC3	963070434	UYSXTMYOHWHKSU-SANMLTNESA-N	395.506	4.572	0	1	GJAF	
CC(C=C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)CO	2356342189	LQTCGUQYHYMJBJ-QGDPAGJQSA-N	384.560	4.943	0	1	GJAF	
CC(=O)c1cc(-c2ccccc2)n(CC(=O)NCc2ccccc2Cl)c1C	201476875	OYPYCKHOXDULNR-UHFFFAOYSA-N	380.875	4.636	0	3	GJAF	
C/C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	13863684	JPHUTKJINPEEPQ-RQOWECAXSA-N	383.249	4.651	0	1	GJAF	
O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)NC1CCCCC1	27104491	FGIVSSNJMBECAF-VOTSOKGWSA-N	381.259	4.635	0	1	GJAF	
CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2ccccc21	28237610	MPASQYMKEBRLOE-QFIPXVFZSA-N	379.463	4.593	0	1	GJAF	
Cc1[nH]c2ccc(O)cc2c1[C@@H](C)CNC(=O)c1ccc(OC(F)(F)F)cc1	29040693	KVRQJGXJKXQRGR-NSHDSACASA-N	392.377	4.614	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)C1=CCN(c2ncccc2C(F)(F)F)CC1	38331413	BHBZFJBSLMYUOQ-UHFFFAOYSA-N	381.785	4.529	0	1	GJAF	
CCN(C)C(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12	40866078	MXSAEJWMDJFXPT-UHFFFAOYSA-N	375.255	4.803	0	1	GJAF	
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cccnc1	40891624	RAKQGQRMHIXLRO-UHFFFAOYSA-N	399.372	4.913	0	1	GJAF	
COc1ccc(C[C@@H](C)[C@H](C)Cc2cc(OC)c(OC)c(OC)c2)cc1OC	42965738	SDTABXKGPYKKJI-HZPDHXFCSA-N	388.504	4.787	0	1	GJAF	biogenic
CCc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccccc4)cc23)c1	84654501	BXXBBGHTMKJYKE-UHFFFAOYSA-N	399.494	4.694	0	1	GJAF	
Cc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccncc4)n[nH]c3c1)C(=O)N2	96273698	QDBKDMHYYVPUJY-UJPRRALESA-N	378.435	4.929	0	1	GJAF	
Cc1cc(=O)oc2cc(Oc3ccc(NC(=O)C4CCCCC4)cn3)ccc12	98084085	JFOUBSHYIBVHIB-UHFFFAOYSA-N	378.428	4.808	0	1	GJAF	
CCC1=C(Sc2ccccc2)[C@@H](COC2CCCCC2)C(=S)NC1=O	102808801	JNFNMQBALJOJKX-QGZVFWFLSA-N	375.559	4.866	0	1	GJAF	
CC(=O)Nc1cc(C(=O)c2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)ccc1C	167383513	YVNWLHDTUIRXJY-PKNBQFBNSA-N	396.450	4.626	0	1	GJAF	
COc1ccc(CCCCC(=O)CCc2ccc(OC)c(OC)c2)cc1OC	299832965	HAMUCQXBQIAKGN-UHFFFAOYSA-N	386.488	4.636	0	1	GJAF	
O=c1ccc2cc(-c3nc4cc(Cl)c(OC(F)(F)F)cc4[nH]3)ccc2o1	586917592	HHEDTMZMEGMRSC-UHFFFAOYSA-N	380.709	4.888	0	1	GJAF	
CC(C)=CCOc1ccc2c(C)c(Cc3nc4cnccc4[nH]3)c(=O)oc2c1C	586918751	RYDLBPGKRYBECZ-UHFFFAOYSA-N	389.455	4.617	0	1	GJAF	
Cc1c(F)ccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c12	586921499	JIGSYBQFGOETSC-UHFFFAOYSA-N	380.444	4.651	0	1	GJAF	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ccc(C(F)(F)F)cc2[nH]1	586973801	RFDFCRVNKDFBDZ-KRWDZBQOSA-N	393.434	4.692	0	1	GJAF	
Cc1cc(C)c2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)nc2c1	587238098	ASSNTBCFNWBAOI-TUVUNVSASA-N	399.535	4.735	0	1	GJAF	
C[C@]1(c2cc(Cl)ccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328785	KCEBYXMZSVIAGV-PZJWPPBQSA-N	383.806	4.854	0	1	GJAF	
C[C@]1(c2nc(Br)ccc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587504015	LUYDKORFXNEXHT-LJQANCHMSA-N	390.252	4.743	0	1	GJAF	
CC(C)(C)OC(=O)Nc1c(CCCCC2OCCO2)[nH]c2cc(F)ccc12	587635084	GPWHFQOVTDOTBZ-UHFFFAOYSA-N	378.444	4.740	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2Cc2ccco2)N1	587757451	VOXQFRSDZWYBSZ-HXPMCKFVSA-N	389.268	4.655	0	1	GJAF	
CC[C@@]1(C2CCC(OC)CC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587813686	WNDRVYJOKFZNBV-RXSJXNLYSA-N	384.333	4.933	0	1	GJAF	
COC(=O)c1c(N)sc([C@@]2(C)NCCc3cc(-c4ccccc4)ccc32)c1C	962662717	FVQIQXRJKCXLEB-QHCPKHFHSA-N	392.524	4.502	0	1	GJAF	
Cc1ccc(C)c(-c2nc3c(C)cccn3c2[C@@H]2NCCc3ccc(O)cc32)c1	963329104	LLBKRLUWOHTHQQ-JOCHJYFZSA-N	383.495	4.867	0	1	GJAF	
CCC(C)(C)Cc1cn(CC(=O)O)c(CCc2ccc(-c3ccccn3)cc2)n1	1857578964	TWQYVPPQCFDMDQ-UHFFFAOYSA-N	391.515	4.794	0	1	GJAF	
COc1ccccc1CNC(=O)c1c(C(C)(C)C)noc1-c1ccccc1OC	776236	WEZCJUPGPJWOAQ-UHFFFAOYSA-N	394.471	4.586	0	1	GJAF	
CC(C)(C)c1cc(/C=C2\CCN(C3CC3)S2(=O)=O)cc(C(C)(C)C)c1O	13558269	MKSUVBJIPUVYCH-LFIBNONCSA-N	377.550	4.526	0	1	GJAF	
Cc1c(CN[C@@H]2CCC[C@@H](C)[C@H]2C)c(C(=O)O)c(C)n1Cc1ccc(F)cc1	20415628	KNYOKOQTGPEJEC-VTJXTGGHSA-N	386.511	4.905	0	1	GJAF	
COc1cc([C@H]2CN=C(c3ccc4c(ccn4C4CC4)c3)O2)cc(OC)c1OC	27523559	OPUPJJABXJDJMO-OAQYLSRUSA-N	392.455	4.520	0	1	GJAF	
CC(C)c1ccc(C(=O)C[C@@H](C(=O)Nc2ccccc2)N2CCCCC2)cc1	45355429	KVEZBEAKKFKUTJ-QFIPXVFZSA-N	378.516	4.876	0	1	GJAF	
CCCCCCN1CCc2c(c3cc(I)ccc3n2C)C1	71341458	HWMDLFNIINBOHR-UHFFFAOYSA-N	396.316	4.721	0	1	GJAF	
CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1NC(COC)COC	72177681	MRAOCPQMEZUUIQ-UHFFFAOYSA-N	398.334	4.649	0	1	GJAF	
CC[C@@H](C)Cn1c(-c2cccnc2)nc2c(NCc3cccc(F)c3)ncnc21	82181567	WQQUKGAVSDPNSM-OAHLLOKOSA-N	390.466	4.686	0	1	GJAF	
O[C@@H](CN1[C@@H]2CC[C@@H]1CC(c1ccccc1)C2)c1ccc(Br)cc1	100799605	MFENLEFQLPLCJU-NJYVYQBISA-N	386.333	4.893	0	1	GJAF	
C1=Nc2cccc(N3CCN([C@H]4CC[C@@H](c5c[nH]c6ncccc65)CC4)CC3)c2C1	101181790	JBPBBUAOCZNMKP-WGSAOQKQSA-N	399.542	4.670	0	1	GJAF	
NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3cccnc3-4)cc2)CCC1	169703881	OJDUFGUBGALBQS-UHFFFAOYSA-N	394.478	4.967	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	586917043	QWEWZVVGZLTIGV-LIRRHRJNSA-N	392.352	4.937	0	1	GJAF	
O=C1c2ccccc2-c2cc([C@@]34C[C@@H]5C[C@@H](C[C@@](O)(C5)C3)C4)nc3ccc(O)c1c23	586992296	UUGLUYVDEXCWRB-LOHLMDFWSA-N	397.474	4.735	0	1	GJAF	
Nc1ncnc2[nH]c(-c3oc4ccccc4c3CSc3cccs3)nc12	587010440	AMRHJYSKWBQMGQ-UHFFFAOYSA-N	379.470	4.702	0	1	GJAF	
Cc1ncsc1CCc1nc2cc(OC(C)C)c(Br)cc2[nH]1	587027594	WAWYJDFEBMSNAY-UHFFFAOYSA-N	380.311	4.663	0	1	GJAF	
COC(=O)c1cc2[nH]c([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc2cc1OC	587049598	NHAUGMZBOGTHAK-UWVGGRQHSA-N	391.254	4.936	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCc2c1nc1cccc3c1c2-c1ccccc1C3=O	587104414	RDKNDPAEMRBYEG-GOSISDBHSA-N	386.451	4.958	0	1	GJAF	
O=C(O)CCc1c(-c2ccc(Br)cc2)nc2cccc3c2c1CC3	587208472	RYZAUCRBNQNDBT-UHFFFAOYSA-N	382.257	4.780	0	1	GJAF	
C[C@@]1(c2ncccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332705	RSRLOUVTIAWAFG-WIYYLYMNSA-N	383.806	4.854	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(C=COc3ccc(F)cc32)[C@H]1c1ccc(F)cc1	587338666	ULYBKVOMEBJMSK-GMAHTHKFSA-N	392.357	4.831	0	1	GJAF	
CC/C=C/CCOC(=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587345194	FALDBLIPWORTTL-WUAAAKIRSA-N	398.430	4.548	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC=C(NNc3ccc(Cl)cc3)C1)O2	587380239	RFSXZAGATNYSPP-NRFANRHFSA-N	383.879	4.619	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(OC(F)(F)F)c(Cl)c1)[C@@H](C2)C3=O	587418677	AJQVIEYHQVHMHX-KPZWWZAWSA-N	398.764	4.910	0	1	GJAF	
COc1ccc(Oc2ccccc2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587440915	DHPIOQHETNGCEP-NTKDMRAZSA-N	388.419	4.985	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H](C)CN(Cc2ccccc2)C1	587475979	NWMKWRILAIGKRB-MZNJEOGPSA-N	379.500	4.591	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@H]([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C1	587515894	XBJDQDFEMILKPR-XDHUDOTRSA-N	399.531	4.936	0	1	GJAF	
CC(C)(C)c1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccn1	587590053	WYDCPFXQACAPQC-DENIHFKCSA-N	375.424	4.788	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2C2(CCC3(CCOCC3)CC2)N1	587835288	OXUJINFLNYLSNE-ZDUSSCGKSA-N	382.317	4.689	0	1	GJAF	
CCN(CC)c1ncc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)s1	587852520	GUULJKXJGWMVIK-QFYYESIMSA-N	398.345	4.515	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccccc1Cl	587861830	WOGKGCJDWKDJFV-UHFFFAOYSA-N	380.753	4.919	0	1	GJAF	
Oc1c(Br)ccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c12	587951127	RZVIESYWFWHVCW-UHFFFAOYSA-N	377.282	4.516	0	1	GJAF	
O=C(O)CC[C@@]1(c2c(F)cccc2F)NCCc2cccc(-c3ccccc3)c21	962665484	KRZPOKUERHFXRX-XMMPIXPASA-N	393.433	4.886	0	1	GJAF	
Cn1ccc([C@@]2(C)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1C(F)F	962712230	QOFSUHHOBPAHTL-ZUOKHONESA-N	380.479	4.729	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(C(=O)OC)c1c[nH]c2ccc(Cl)cc12	963222605	BNRNTHMVJUGIQA-NPMXOYFQSA-N	396.918	4.895	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(C(=O)OCC)c1c(C)[nH]c2ccccc12	963234738	VQQJVFLIVYRLAP-CRICUBBOSA-N	390.527	4.940	0	1	GJAF	
COc1ccc(-c2ccccc2)cc1Nc1nccc(-c2ccc(C(N)=O)cc2)n1	1857752755	LQKXEYFFONHVCM-UHFFFAOYSA-N	396.450	4.662	0	1	GJAF	
CSc1ccccc1C(=O)[C@@H]1CCCN(Cc2cnn(-c3ccccc3)c2)C1	13637031	NAVBYVMNDQAODN-LJQANCHMSA-N	391.540	4.689	0	3	GJAF	
Cc1cc(=O)n(Cc2c(F)cccc2Cl)c2c1c(C)nn2-c1cccc(F)c1	6917785	ZGMMFMKYVYFGNO-UHFFFAOYSA-N	399.828	4.784	0	1	GJAF	
COc1ccc2c(C(=O)NCCc3ccccc3)cc(-c3ccccc3)nc2c1	13762331	KZSUPRZXPZJFSA-UHFFFAOYSA-N	382.463	4.883	0	1	GJAF	
Cc1cc(OCC(=O)O)cc(C)c1[C@H](CCCO)c1ccc(O)c(C(C)C)c1	26720162	SVJQDINBHUREMO-LJQANCHMSA-N	386.488	4.500	0	1	GJAF	
CC(C)CCc1cc(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc12	43071199	UDGHNMOTKVHQDB-UHFFFAOYSA-N	394.496	4.695	0	1	GJAF	
CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(I)cc1	95560366	GVEFUGRNWZPRKT-RDJZCZTQSA-N	381.301	4.715	0	1	GJAF	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccnc2)C2=C(O)CC(C)(C)CC2=N1	104004055	DALXNYUUKAEQDC-HXUWFJFHSA-N	388.471	4.560	0	1	GJAF	
CC[C@@H]1C(=O)c2c(Cl)c(Cl)c3c(c2[C@H]1c1ccccc1)C[C@H](C(=O)O)O3	253636890	CWSYFNKRKXSKHZ-UHTWSYAYSA-N	391.250	4.736	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3c[nH]c4ccccc4c3=O)nc3ccc(O)c1c23	586988284	OVFWPPCTKOVSDT-UHFFFAOYSA-N	390.398	4.660	0	1	GJAF	
CC(C)COc1cc2nc(-c3cc(CO)ccc3F)[nH]c2cc1Br	587140166	HNHXEJMOPZAUJQ-UHFFFAOYSA-N	393.256	4.659	0	1	GJAF	
Cc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c2c1C	587239387	JZBLUSYOMHUONJ-OMXJDXKCSA-N	399.535	4.735	0	1	GJAF	
CC(C)(O)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587358559	WRPXWPAUUVIAKW-XUZZJYLKSA-N	392.426	4.557	0	1	GJAF	
C[C@@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587361409	YITTYCQWCPCYQJ-GGAORHGYSA-N	392.382	4.534	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(-c4cccnc4)[nH]c4ccccc14)[C@@H](C2)C3=O	587438978	SINNQAVLPYGVPT-XDHUDOTRSA-N	382.419	4.727	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514239	WEJXCEPXPAKSJH-WMZHIEFXSA-N	385.504	4.737	0	1	GJAF	
C[C@@H]1C[C@@]2(CCN1Cc1ccccc1)CC(=O)c1ccc3c(c1O2)CCCC3	587517938	XLYCPPVUAMYGBH-CJAUYULYSA-N	375.512	4.954	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1nc2cc(F)ccc2s1	587571601	QSGMSXSYMRKZSY-FXAWDEMLSA-N	393.395	4.844	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(C(F)(F)F)N1	587710538	SEZUNKSXZCBSCP-QFYYESIMSA-N	388.202	4.928	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccnc(C(F)F)c2)N1	587717813	MLEDHPWSINJRQW-XYZCENFISA-N	385.227	4.719	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnc3ccc(F)cc23)N1	587735787	VHEXCQRYXWURMV-APBUJDDRSA-N	389.243	4.899	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](/C=C/N(C)c2ccccc2)N1	587753946	IIUCWBTZOGGTIX-WLOHWFEXSA-N	375.285	4.814	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCOCc2ccccc2)N1	587790754	GIEKIASVJUBESJ-XOBRGWDASA-N	392.312	4.945	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(C)(C)Cc3occc32)N1	587831184	HEQDRDATQCPKOO-WYRIXSBYSA-N	378.285	4.931	0	1	GJAF	
COc1ccc(CN(C)c2nc(O)c(C)c([C@H](C)c3c(F)cccc3F)n2)cc1	653732525	SQJWVEOYCGUOKW-CYBMUJFWSA-N	399.441	4.566	0	1	GJAF	
Cc1ccc(C(=O)c2cc([C@@H]3c4c(F)cccc4C[C@H]4CCCN34)n(C)c2)cc1	963100679	IUIXEODYQYGWGP-HYBUGGRVSA-N	388.486	4.814	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12CCN(C(=O)OC(C)(C)C)CC[C@@H]2F	963245116	ZMGZDSYXJPBCAI-DHJUGAMNSA-N	390.543	4.908	0	1	GJAF	
CCC(=S)N1CCOc2c(cc(-c3ccc(OC)c(Cl)c3)cc2OC)C1	1772608702	XLWHWNPACIHDDW-UHFFFAOYSA-N	391.920	4.956	0	1	GJAF	
C[C@H](Cn1ncc2c(Nc3cc(O)ccc3Cl)ncnc21)c1ccccc1	1857765520	RLPHTFBAVDZPLZ-CYBMUJFWSA-N	379.851	4.733	0	1	GJAF	
CN[C@@H]1CC2=C3C(=CC2)C[C@]2(C)[C@@]4(CC[C@H](C)[C@@]25CCC(C)=C5C4)[C@@H]3[N@@]2C[C@@H]12	2356366017	YATZCAKYTSPZHT-JNEIFTNMSA-N	376.588	4.984	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@]1(C=C[C@H](C(C)C)CC1)CC2	2356394902	ISOXTOAHKFZQEL-WNSKOXEYSA-N	386.488	4.825	0	1	GJAF	
Clc1ccc(CNC[C@@H]2Cn3c(-c4cccc(Cl)c4)cnc3CO2)cc1	2356692605	DWKDCATYIBGBTP-GOSISDBHSA-N	388.298	4.546	0	1	GJAF	
CCCNC(=O)NC[C@@H]1C=C(C)[C@@H](Cc2nc3ccccc3[nH]2)C[C@H]1C(C)C	2356726817	XJWYCQFFAMPTTA-QYZOEREBSA-N	382.552	4.669	0	1	GJAF	
Cc1ccc(C)c(N2CCN(C(=O)c3cc4c(C)nc5ccccc5c4o3)CC2)c1	4902308	QBVQPQASKGQYLU-UHFFFAOYSA-N	399.494	4.869	0	3	GJAF	
CCN(CC)C[C@H](O)Cn1c(-c2cccc(Cl)c2)nc2cc(C)c(C)cc21	5966570	AJAGEWAAFGMTAN-IBGZPJMESA-N	385.939	4.676	0	3	GJAF	
Cc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cc4ccccc4o3)C2)o1	13595993	TTWLBFBYBYHHLD-GOSISDBHSA-N	380.488	4.643	0	3	GJAF	
O=C(O)/C(=C\c1cc(Br)c(O)c(Br)c1)c1ccccc1	1555323	LPTBYLWJALFESZ-WDZFZDKYSA-N	398.050	4.542	0	1	GJAF	
CC(C)(C)c1ccc(CNC(=O)[C@]2(C)CON=C2c2ccc(Cl)cc2)cc1	2462910	MKENGWJRLQVENQ-JOCHJYFZSA-N	384.907	4.695	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCc1ccccc1F	4295079	XSNIRRFPKGNMSF-LEWJYISDSA-N	386.467	4.792	0	1	GJAF	
Fc1ccc([C@@H]2NCCO[C@@]23CC[C@@H](c2ccc(C(F)(F)F)cc2)CO3)cc1	13817765	IZODHVFEPMELEF-LSTHTHJFSA-N	395.396	4.796	0	1	GJAF	
O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccccc12	13861802	AEOGPKNAMFVZTP-UHFFFAOYSA-N	384.932	4.950	0	1	GJAF	
O=c1cc(-c2ccccc2Cl)oc2c([C@@H]3CCCC[C@@H]3O)c(O)cc(O)c12	25993347	KBAVAXSPHRGERT-OCCSQVGLSA-N	386.831	4.543	0	1	GJAF	
C[C@]1(C(=O)NCCc2ccccc2)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12	28524510	DYNZVVWJZHKCKP-GPXOXTDOSA-N	377.528	4.761	0	1	GJAF	
COc1cc(O)c(-c2ccc(OC)c3c(O)cc(C)cc23)c2c1[C@H](C)N[C@H](C)C2	33663659	AFHOBLZGERHVHS-KGLIPLIRSA-N	393.483	4.839	0	1	GJAF	biogenic
Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12	38495970	MIHYJIQBKUKKMZ-UHFFFAOYSA-N	379.807	4.769	0	1	GJAF	
O=C(NC1CC1)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(F)cc1	40379609	OUURBZLOYPVHIW-UHFFFAOYSA-N	390.245	4.877	0	1	GJAF	
O=C1Oc2ccc3ccccc3c2C[C@H]1C(=O)c1ccc(Br)cc1	40894250	VCYWIKFJNLZXOT-KRWDZBQOSA-N	381.225	4.563	0	1	GJAF	
Cc1cccc(Nc2nc(-c3ccncc3)c(CCCN3CCOCC3)s2)c1	45253630	KYZLRUSKWSDUIM-UHFFFAOYSA-N	394.544	4.522	0	1	GJAF	
COc1ccc2c(c1)CCC[C@@H]2[C@@H](C)NC[C@H](O)c1cccc(C(F)(F)F)c1	45325120	FCDDINLKSATBEN-MMACOIQUSA-N	393.449	4.846	0	1	GJAF	
CN1CCC(c2n[nH]c(-c3cccc(C(F)(F)F)c3)c2-c2ccncc2)CC1	49072964	OCCAGIJVJIBTPH-UHFFFAOYSA-N	386.421	4.967	0	1	GJAF	
Fc1ccc(F)c(CN2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3ccccc3)cc2)c1	100092459	PHQFGHAZIBWZTN-UBRQYEGLSA-N	376.450	4.572	0	1	GJAF	
OCC1(NCc2nc(-c3ccc(C(F)(F)F)cc3)ccc2F)CCCCC1	204409837	QPTXCFWPIWTTMY-UHFFFAOYSA-N	382.401	4.691	0	1	GJAF	
Cc1cc(NC(=O)c2occc2C)ccc1N1C(=O)c2cccc(Cl)c2C1=O	473167334	HSWJYPLUOQXFKM-UHFFFAOYSA-N	394.814	4.603	0	1	GJAF	
Cc1cc2ncc(-c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)c(C)n2n1	587106052	LGIPJLNCOHJAHW-UHFFFAOYSA-N	376.419	4.773	0	1	GJAF	
CCCOc1cc2nc(-c3ccc(Cl)nc3F)[nH]c2cc1Br	587177524	LLTXMKSGXKLOTH-UHFFFAOYSA-N	384.636	4.969	0	1	GJAF	
Cc1c(OCc2cc3c4c(cccc4n2)CC3)ccc2c3c(c(=O)oc12)CCC3	587216625	HUQNTCDKQAEYDP-UHFFFAOYSA-N	383.447	4.816	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1ccc(Cl)cc1N)O2	587378833	QQDLWAXHTLTGJR-QFIPXVFZSA-N	378.859	4.722	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC[C@H]3CN(Cc4ccccc4)C[C@@H]31)CC2=O	587485765	KIRZFKWNHAFTSG-CTIGNXTNSA-N	391.511	4.591	0	1	GJAF	
COc1ccccc1-c1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)on1	587525797	ODEIMLANMGAPNP-NRFANRHFSA-N	375.424	4.936	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OC(F)F)cc1	587556863	PBPWLKYSMIZNCR-PXNSSMCTSA-N	384.334	4.697	0	1	GJAF	
CCCN1C(=O)[C@@](O)(c2c(C)[nH]c3ccc([C@H](C)CC)cc23)c2ccccc21	587643520	FZTBUHAETDXTPK-MYYSRTQBSA-N	376.500	4.982	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Cl)cc2N)N1	587700626	VHOYWCWAHUFGKZ-HUTHGQBESA-N	383.692	4.622	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ncc(Cl)cc2F)N1	587725407	DGIJWOIYEUBFEI-PWJLMRLQSA-N	387.655	4.573	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C2CC2)(C(C)(C)C)N1	587814318	GYWAIBPTBQRFCA-WLRWDXFRSA-N	382.317	4.733	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc([C@@H]3C[C@H]3C)s2)N1	587855289	UJNQOYAAVFNKQF-IFTYCBKQSA-N	381.314	4.792	0	1	GJAF	
CCN(c1ccc(-c2csc(-c3ccc(F)cc3F)n2)cc1)S(C)(=O)=O	587923583	XZROPWLDCOCNTG-UHFFFAOYSA-N	394.468	4.541	0	1	GJAF	
C[C@H](C(=O)O)n1cc([C@@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)c2ccccc21	963112477	SWROFAYGRSJJDL-VLVQHTJOSA-N	392.474	4.710	0	1	GJAF	
CCC[C@H](C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)O)cc1	1772645593	UPRGIWXDKNCGLI-XGHQBKJUSA-N	383.488	4.547	0	1	GJAF	
Cc1c(C)c2ccc(OC[C@@H]3CCCN(Cc4ccc(F)cc4)C3)cc2oc1=O	1857541388	QHMLFPQRAUIVFP-LJQANCHMSA-N	395.474	4.840	0	1	GJAF	
COC(=O)[C@@H](NC(=O)[C@]1(C)CCC[C@@H]2c3ccc(C(C)C)cc3CC[C@H]21)C(C)C	1857546501	HERPWRAPJHOTMN-ILSIFQBBSA-N	399.575	4.960	0	1	GJAF	
COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4nc[nH]c4c3)cc1)CC2	1857576941	ZBPZMLAHGQWUOL-UHFFFAOYSA-N	399.494	4.805	0	1	GJAF	
CCCCC[C@@H](OC(C)=O)C(=O)C[C@H]1OCc2c(O)ccc(CC=C(C)C)c21	2356774110	QYILIAIVQHLJQC-FGZHOGPDSA-N	388.504	4.943	0	1	GJAF	
CCCC(=O)c1cnc2c(OCCO)cccc2c1Nc1ccc(F)cc1C	1554416	UKNDSFQIBGFSFU-UHFFFAOYSA-N	382.435	4.780	0	1	GJAF	
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(OC)cc1	1857770	SBJJYIDFJOTKKW-UHFFFAOYSA-N	391.349	4.578	0	1	GJAF	
O[C@@H](CN1[C@H]2CC[C@@H]1CC(c1ccccc1)C2)c1ccccc1Br	13766703	VNTZPQSLIJCQKU-RHXYGLJOSA-N	386.333	4.893	0	1	GJAF	
Clc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1Cl	19365780	MXPILNNLSULRSB-UHFFFAOYSA-N	377.359	4.786	0	1	GJAF	
Cc1c(O)c([C@H](CCCCCC(=O)O)c2ccc(F)cc2)c(C)c2c1CC(=O)C2	26284229	TXYYIHMUTNBNFJ-LJQANCHMSA-N	398.474	4.983	0	1	GJAF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@H](O)C[C@H]21	39010240	TVZPMYDGQOHLDW-VKYCOJTLSA-N	388.592	4.917	0	1	GJAF	
CCS(=O)(=O)Nc1ccc2c(OCc3ccc4ccccc4n3)cccc2c1	40505667	SPSGXWZKEWQFBW-UHFFFAOYSA-N	392.480	4.729	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccc(F)cc2)n1	82139653	JPZNQSPKKGZBJW-UHFFFAOYSA-N	398.526	4.780	0	1	GJAF	
Cc1cccc(-c2nc(NCC3CC3)ncc2C(=O)N[C@@H]2CCCC[C@@H]2C)c1	82145147	WRAOFXHUFIADIN-OXJNMPFZSA-N	378.520	4.582	0	1	GJAF	
Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1NC(=O)c1ccccc1	95562888	DQWDFSXNPSLJNL-UHFFFAOYSA-N	389.411	4.620	0	1	GJAF	
O=S1(=O)C2=C(O)C[C@H](c3ccc(Cl)cc3)CC2=Nc2ccc(F)cc21	100796296	BIECQVKNKYITLA-LLVKDONJSA-N	377.824	4.686	0	1	GJAF	
CC1(C)c2ccc(OCc3cccnc3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21	114802518	LLBYBUHFPPBKEA-UHFFFAOYSA-N	393.446	4.884	0	1	GJAF	
CCCOc1ccc2c(c1)C(C)(C)Oc1cc3oc(C(=O)O)cc(=O)c3cc1-2	169316368	VKSLVHVVUILFBJ-UHFFFAOYSA-N	380.396	4.575	0	1	GJAF	
Cn1c2ccccc2c2cc(COc3nccc(-c4ccc(F)cc4)n3)cnc21	169337400	VXTCBURYRICSIH-UHFFFAOYSA-N	384.414	4.902	0	1	GJAF	
C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2cn1)c1ccccc1	205442275	CSLUWTRZXIKVHP-CYBMUJFWSA-N	375.407	4.647	0	1	GJAF	
Clc1ccccc1[C@H]1C[C@@H](c2cccc(Br)c2)N=C2N=NNN21	213604148	ODOZGAONIWIFMB-LSDHHAIUSA-N	390.672	4.832	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](C[C@@H]2c3cc(F)ccc3-c3cc(Cl)cc(Cl)c32)O1	231558615	GRRYPQNGDOCSIL-BFQNTYOBSA-N	381.230	4.701	0	1	GJAF	in-vitro
COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2ccc(Br)c(C)c2[nH]1	586917789	VAQFAUULSPLCHI-JLTOFOAXSA-N	399.288	4.850	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(Cc3sc(-c4ccccc4)nc3C)[nH]c2c1	587011079	GCDNRWLGOMILSB-UHFFFAOYSA-N	391.496	4.691	0	1	GJAF	
Clc1cc(Br)cc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c12	587016454	LTKLKLSPMBHMRX-NSHDSACASA-N	384.686	4.954	0	1	GJAF	
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cc(Cl)c(Cl)nc2[nH]1	587079866	LJSJKFBQZJVIPM-NSHDSACASA-N	380.666	4.642	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@](c2ccccn2)(C2CC2)[C@@H]1c1ccc(F)cc1	587334494	FFYNKODBEAKPAD-FYYLOGMGSA-N	375.399	4.591	0	1	GJAF	
CC[C@@]1(c2cc(C(F)(F)F)ccc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587421555	PXOXZHYTTYOIHC-KUHUBIRLSA-N	380.337	4.906	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ncc(Br)cc1C)CC2=O	587459693	PAHQKTLFIPGNRD-INIZCTEOSA-N	376.250	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)([C@@H]1CCN(Cc3ccccc3)C1)CC2=O	587481953	YHMMHFAEKZIPQX-HOYKHHGWSA-N	379.500	4.591	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CC(=O)OC)(c1c(C)cc(C)cc1C)CC2=O	587484132	YDANZSFJLISNLU-XMMPIXPASA-N	396.483	4.694	0	1	GJAF	
O=C1C[C@@](c2cccnc2)(c2ccc3c(c2)CCO3)Oc2c1ccc1c2CCCC1	587513378	CNTZHDDZRHODNM-SANMLTNESA-N	397.474	4.804	0	1	GJAF	
COc1ccc2[nH]cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1	587587492	GSBXEKXLSTYBSX-OFNKIYASSA-N	387.391	4.585	0	1	GJAF	
C[C@H](COCc1ccccc1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587594354	GVRSASKNMQYTSP-YOJAFSQSSA-N	390.435	4.575	0	1	GJAF	
COc1cc(C)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587594579	OUTMOTMXLRCOPB-REWPJTCUSA-N	376.408	4.721	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(C)(C)C)nc2)N1	587773687	RFZRWESMOWEJKY-ZMZPIMSZSA-N	377.301	4.904	0	1	GJAF	
Cc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C)c1O	587823965	XWQKHHMWTDQTEI-BUXKBTBVSA-N	378.285	4.708	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@H]([C@@H]3CCOC3)C2)N1	587836333	SSHJPMXQFOSTAA-NMLBAAHISA-N	382.317	4.544	0	1	GJAF	
Oc1cc(-c2ccccc2F)c(O)n1CC1CCN(Cc2ccc(F)cc2)CC1	587947632	ZAABSSYAOGSOTD-UHFFFAOYSA-N	398.453	4.757	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]21CCCC[C@H]1N1C[C@@H](C)C[C@@H](C)C1	963258144	NYKHNVHBRMAAOX-FLUSEDSTSA-N	376.972	4.610	0	1	GJAF	
Cc1onc(-c2ccccc2F)c1C(=O)NCc1ccc(OC(F)(F)F)cc1	775269	YTIVYEICBNNIHX-UHFFFAOYSA-N	394.324	4.618	0	1	GJAF	
CCN(CC)c1nc(C)nc2sc(C(=O)Nc3ccc(C)c(F)c3)c(C)c12	2925921	NYWJSFZPGMYQMK-UHFFFAOYSA-N	386.496	4.854	0	1	GJAF	
CCCCN1C[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3)N2C1	19331871	ZUHREEUNJVUZAB-HOYKHHGWSA-N	375.516	4.566	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](CCN1CC=C(c3ccccc3)CC1)OCCC2	27729843	PWDAYIHFJVRFMX-HSZRJFAPSA-N	393.527	4.887	0	1	GJAF	
O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1[nH]c3ccc(O)cc3c21	34804069	YSCJJRUJHLWETL-UHFFFAOYSA-N	397.217	4.884	0	1	GJAF	
COc1cc(NCc2ccncc2)c(C(=N)Nc2ccc(Cl)cc2)cc1OC	40764477	BSARRHLVXYULQF-UHFFFAOYSA-N	396.878	4.802	0	1	GJAF	
CCCOC(=O)c1ccc(C)cc1NC(=O)c1ccccc1Br	40976344	PHWGOOSVEIUFQR-UHFFFAOYSA-N	376.250	4.577	0	1	GJAF	
COc1ccc(-c2ccc3ncnc(NCc4ccc(C)o4)c3c2)cc1OC	66123716	RRFLHMLISIWRRM-UHFFFAOYSA-N	375.428	4.828	0	1	GJAF	
O=c1cc(-c2ccc(F)cc2)ccn1-c1ccc(OCCN2CCCCC2)cc1	66252253	IDUSSWFMSARUOV-UHFFFAOYSA-N	392.474	4.508	0	1	GJAF	
COc1cc2oc3c(OC)c(-c4ccc(O)cc4)cc(OC)c3c2cc1OC	82149917	OJQIDWPCCSBILH-UHFFFAOYSA-N	380.396	4.993	0	1	GJAF	biogenic
Cc1ccc(C)c2[nH]c(CCC[S@@](=O)c3ccc(Br)cc3)nc12	586961158	SJZKPAJFPQPJDU-HSZRJFAPSA-N	391.334	4.683	0	1	GJAF	
CCn1cc(Cl)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)n1	586987007	XEQNTZTZCROLJG-UHFFFAOYSA-N	375.815	4.689	0	1	GJAF	
Cc1ccc2c3c(cc(CC(=O)Nc4ccccc4)nc13)-c1ccccc1C2=O	586997919	WRGHDUOXJUFUQA-UHFFFAOYSA-N	378.431	4.936	0	1	GJAF	
Cc1cc(C)c2[nH]c(C[C@H]3CC(=O)Oc4cccc(Br)c43)nc2c1	587003293	JYPZXVHQCOGKLS-LBPRGKRZSA-N	385.261	4.578	0	1	GJAF	
C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2N1	587126919	OTPSIOLZSCKFOY-JMCQJSRRSA-N	389.303	4.753	0	1	GJAF	
CNc1c(F)cccc1-c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1	587135607	JSDIPMANNUGEQI-UHFFFAOYSA-N	391.402	4.990	0	1	GJAF	
O=C(O)c1cc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c2cc1F	587136744	LQEONNPEGSRWLW-UHFFFAOYSA-N	387.567	4.622	0	1	GJAF	
Cc1c(Cl)ccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c12	587161309	MNADGUBOUBOELI-UHFFFAOYSA-N	376.222	4.624	0	1	GJAF	
Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1	587195849	LBEFUAUVPLARBS-SFHVURJKSA-N	395.463	4.633	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3ccc(F)cc32)[C@H]1c1ccc(F)cc1	587329670	DBRSHDVWQWUFHL-JTHBVZDNSA-N	378.374	4.871	0	1	GJAF	
Cc1ccc(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)nc1	587340829	UJXZNGSZIUWTLV-GGAORHGYSA-N	377.415	4.595	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C\N(C)C)(c1ccc(C(F)(F)F)cc1)O2	587382574	QHNDUYPWIRVUKL-GWQNQTGSSA-N	390.405	4.532	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-n3ccnc3)c(Cl)c1)CC2=O	587462645	QBUZBKRJEKKADJ-HXUWFJFHSA-N	382.847	4.890	0	1	GJAF	
O=C1c2ccccc2[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(O)ccc21	587534697	XKMQLUGVXPUXAV-SANMLTNESA-N	396.442	4.724	0	1	GJAF	
O=C(c1c(F)cccc1Cl)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587659151	YKYNDRXBGTVBRB-UHFFFAOYSA-N	396.780	4.684	0	1	GJAF	
C[C@H]1CCCC[C@H]1NC(=S)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587660317	ANJBIQBDXYFEBG-IFXJQAMLSA-N	395.503	4.504	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)cc3c2OCCC3)N1	587733317	OCNZAHFISKCCNI-MGNBDDOMSA-N	394.259	4.676	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(N(C)C)CC(C)(C)C2)N1	587757924	VLBPUUAZKBJZPL-CWTRNNRKSA-N	381.333	4.583	0	1	GJAF	
COc1cccc2c1[C@@]1(CCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587808014	MSSBEOTWVHHZDA-ODXCJYRJSA-N	390.296	4.711	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C(=O)C3CC3)c2)N1	587814025	FOAVOFFLFXACMD-JEOXALJRSA-N	388.280	4.805	0	1	GJAF	
CC(C)C[C@@H]1CC(=O)C[C@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12	587820368	ZWZGJHMNAINKNZ-VPZZIHKRSA-N	382.317	4.733	0	1	GJAF	
CCOC(=O)C[C@@]1(c2cccc(C)c2)NCCc2c(Cl)cc(Cl)cc21	963108438	OEPNXCYNZYDXND-FQEVSTJZSA-N	378.299	4.644	0	1	GJAF	
Cc1ccc(Cn2cc([C@H]3NCCc4c(C(=O)O)cccc43)c3ccccc32)cc1	963119231	DCDDUOKNTYMKMV-VWLOTQADSA-N	396.490	4.931	0	1	GJAF	
CN(Cc1ccccc1)C(=O)c1sc2nc(-c3cccs3)ccc2c1N	1857632452	UJLXEUOAMRBFLN-UHFFFAOYSA-N	379.510	4.879	0	1	GJAF	
CCOC(=O)[C@@]1(C)CCCCCN1C(=O)c1ccc(SC(F)(F)F)cc1	61930925	GXGCNDWXYKVCFF-QGZVFWFLSA-N	389.439	4.637	0	3	GJAF	
CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCCN(CC)CC	7991868	YMYKFDNLXVJPCU-UHFFFAOYSA-N	394.567	4.746	0	1	GJAF	
COc1ccc2c(c1)c(-c1ccnc3cc(Cl)ccc13)c(C)n2CC(=O)O	36126995	YOIVDVSNRCXKLQ-UHFFFAOYSA-N	380.831	4.912	0	1	GJAF	
COc1cc2nccc(Oc3ccc(C)cc3C(=O)c3ccno3)c2cc1OC	40979849	YQBNDICJMYVFSC-UHFFFAOYSA-N	390.395	4.572	0	1	GJAF	
Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(N)cc1)[C@H]3c1cccc(O)c1	49863754	XWVIGTJYCYLBMO-DEOSSOPVSA-N	397.478	4.552	0	1	GJAF	
CC[C@@H](NCc1coc(-c2cc(OC)c(OC)c(OC)c2)n1)c1ccccc1	72102026	RXCQURBZLQRWSN-GOSISDBHSA-N	382.460	4.608	0	1	GJAF	
CN(C)c1cc2[nH]c(C3CCCCC3)nc2cc1NC(=O)OCC(F)(F)F	103255871	JJDIYGXAPQNXAW-UHFFFAOYSA-N	384.402	4.787	0	1	GJAF	
Cc1ccccc1[C@H](Cc1ccccc1O)N1CCN(C2CCCCC2)CC1	169317920	HMGWDSGRYVKMPH-DEOSSOPVSA-N	378.560	4.935	0	1	GJAF	
Cc1cccc(NC(=O)[C@@]23CCC[C@@](NC(=O)c4cccc(Cl)c4)(CC2)C3)n1	169710865	AXIQDNJOMGBWRL-FCHUYYIVSA-N	397.906	4.505	0	1	GJAF	
Clc1cc(Cl)c2[nH]c(CSc3nc(-c4cccnc4)no3)nc2c1	586966324	BDMHQLUPNYBHRJ-UHFFFAOYSA-N	378.244	4.607	0	1	GJAF	
FC(F)(F)c1cc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2cn1	587006377	MHGYCDLFRVVWJG-UHFFFAOYSA-N	381.155	4.659	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2c(Cl)cnc(Cl)c2[nH]1	587044059	YEQANFGGKMGXRT-SNVBAGLBSA-N	399.690	4.574	0	1	GJAF	
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2c(Cl)cnc(Cl)c2[nH]1	587080088	MYDPGMNHSDVQQJ-LLVKDONJSA-N	380.666	4.642	0	1	GJAF	
CCOC(=O)C[C@H]1CCc2nc3c(C)ccc4c3c(c2C1)-c1ccccc1C4=O	587096237	BHCAWCDTYDZKKG-HNNXBMFYSA-N	385.463	4.813	0	1	GJAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Cl)cc(F)c2[nH]1	587114152	WRKGXNLFTJEKMX-KRWDZBQOSA-N	399.775	4.774	0	1	GJAF	
CN(C)[C@@H](c1ccc(F)cc1)c1nc2cc(Br)cc(Cl)c2[nH]1	587162919	GZDXFZPRDHNSRI-HNNXBMFYSA-N	382.664	4.769	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2ccc3c(c2[nH]1)CCCC3	587167253	JKXWWDXOAYJPHU-LJQANCHMSA-N	378.451	4.950	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn(Cc3ccccc3Cl)c1C)O2	587377062	GQODEZXUYYDGGE-HXUWFJFHSA-N	395.890	4.799	0	1	GJAF	
CC[C@@H]1CN=C(Nc2ccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)S1	587415438	SEWLGVMOUWQEHL-OPAMFIHVSA-N	395.528	4.751	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1-c1ccc3c(c1)OCO3)CC2=O	587470110	IGIGBWUIYQLPKE-NRFANRHFSA-N	391.423	4.571	0	1	GJAF	
C[C@@H](C[C@@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3)C(=O)O	587507210	UXBDKUAYFQRMFM-PSLXWICFSA-N	382.431	4.676	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)CC(C)(C)O2	587530443	CDANPNRRDIPKPS-DEOSSOPVSA-N	378.468	4.996	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C12CC3CC(CC(C3)C1)C2	587603134	MPVLYSGJNJQYHJ-VRSNABAYSA-N	376.452	4.939	0	1	GJAF	
C[C@@H](c1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1)N(C)C	587738510	AXDPDSPLPXQCQO-MTJIALIYSA-N	391.328	4.834	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc3c2NCCC3)N1	587794342	MLPYSGVDZMJZGH-ODXCJYRJSA-N	389.312	4.744	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(-c3ccccc3)[nH]2)N1	587794429	UWPJCPQTQJVRKP-ZMZPIMSZSA-N	386.268	4.602	0	1	GJAF	
CC(=O)C[C@]1(c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587809729	AYFFJQPWTPBUJW-ZUOKHONESA-N	390.296	4.654	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CO[C@H](C)c2ccccc2)N1	587812934	SMUJMHVYDSJPHF-VPZZIHKRSA-N	378.285	4.941	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc3c2OC(C)(C)C3)N1	587835022	TXBZNMNKCIMQTI-ZMZPIMSZSA-N	390.296	4.925	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CSCc3ccccc32)N1	587853802	BJWQPTOIMBVOKG-ZMZPIMSZSA-N	378.310	4.613	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2csc(-c3ccco3)n2)N1	587856088	XWDAJOZOOYRZQR-ABKXIKBNSA-N	393.281	4.928	0	1	GJAF	
Cc1ccc(-c2cc(O)n(-c3cccc(-c4cccc(C(=O)O)n4)c3)c2O)cc1	587938612	ZKKUQAAYJFUTPH-UHFFFAOYSA-N	386.407	4.624	0	1	GJAF	
COc1cc2c(cc1OC)[C@](CC1CCCCC1)(c1ncco1)N(C)[C@H](C)C2	962624049	CUNYVKWUZXBUIN-WAIKUNEKSA-N	384.520	4.782	0	1	GJAF	
CC1=C([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)C(C)(C)CCC1	962635863	KOYPFVSEKJBFBY-RDJZCZTQSA-N	383.410	4.752	0	1	GJAF	
C[C@]1(c2ccc(Cl)cc2Cl)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962729245	HHVZWUIWQJOMDM-WBVHZDCISA-N	388.216	4.903	0	1	GJAF	
O=C([C@H]1Cc2ccccc2[C@@]2(CCCc3sc(Cl)cc32)N1)C(F)(F)F	962770926	UEFJXSCQOABMJF-CXAGYDPISA-N	385.838	4.627	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@@](c3cc(Cl)cc(Cl)c3)(C3CC3)c3cccc1c32	963035207	WPRMDJRRGAJCDR-XUSGNXJCSA-N	387.310	4.700	0	1	GJAF	
Oc1c2c(nn1-c1ccc(Cl)cc1)c1ccccc1c[n+]2Cc1ccccc1	6575273	OJYYOWALIBFIND-UHFFFAOYSA-O	386.862	4.874	0	1	GJAF	
CC1CCN(C(=O)c2ccc3nc(SCc4ccc(F)cc4)n(C)c3c2)CC1	6748607	PXVFCJFKKRCJTJ-UHFFFAOYSA-N	397.519	4.877	0	1	GJAF	
COc1ccc([C@H]2O[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC	14641900	AGYZMBXYRZJNNA-VYNZJCPOSA-N	388.460	4.511	0	1	GJAF	endogenous,in-man
COc1c2c(cc3c1[C@H](OC)[C@H](OC)[C@@H](c1ccccc1)O3)OC(C)(C)C=C2	14885809	KJAYHWJUSXOBJV-BAGYTPMASA-N	382.456	4.716	0	1	GJAF	biogenic,in-vitro
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(NS(C)(=O)=O)cc21	28571531	WBQILMOPSULAPL-UGSOOPFHSA-N	399.343	4.551	0	1	GJAF	
CCOC(=O)c1ccc(OC[C@@H]2Cc3ccccc3N2Cc2ccccc2)cc1	103284927	ZGMRKNRIEZLKMP-QFIPXVFZSA-N	387.479	4.874	0	1	GJAF	
CCc1ccccc1-n1c(SCc2ccccc2C)nc2nncc-2c1O	103968648	OIYZSDARLCMROM-UHFFFAOYSA-N	376.485	4.636	0	1	GJAF	
CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](Oc1ccc(Cl)cc1)c1ccccc1)C2	169365306	MFGUAQRJLYGSPH-WFXMLNOXSA-N	385.891	4.629	0	1	GJAF	
C[C@]1(c2cccc(/C=C\C(=O)Nc3ccc(Cl)cc3)c2)CCSC(N)=N1	213401264	NFDMMLYHZFVISM-CSBXVMIQSA-N	385.920	4.659	0	1	GJAF	
CCc1ccc(-c2nc3c(I)cccc3[nH]2)cc1CC	586878277	BMVTUEGPDNKXKT-UHFFFAOYSA-N	376.241	4.959	0	1	GJAF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(C)c(Br)cc2[nH]1	586963112	KNAQHXQGAIRDRU-CYBMUJFWSA-N	393.310	4.681	0	1	GJAF	
O=C(O)c1ccc2nc(COc3ccc4ccccc4c3Br)[nH]c2c1	587000042	DICQFFRKALFIOH-UHFFFAOYSA-N	397.228	4.756	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2c1	587060563	JHPSZVIMKJRTGU-UHFFFAOYSA-N	381.819	4.644	0	1	GJAF	
Oc1c(Br)ccc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c12	587073541	KJLPJMAUTOJBLT-UHFFFAOYSA-N	377.669	4.959	0	1	GJAF	
O=C(O)COc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587105935	HKVNOTQXRJDWCB-UHFFFAOYSA-N	381.387	4.577	0	1	GJAF	
COC(=O)c1cc2[nH]c([C@H](C)Cc3cccc(C(F)(F)F)c3)nc2cc1OC	587114902	ZAOSAMSZXJHXCH-LLVKDONJSA-N	392.377	4.723	0	1	GJAF	
CC(C)OC(=O)C1(c2nc3ccc(Oc4ccccc4)cc3[nH]2)CC(F)(F)C1	587131850	VKLZXFXJRHFUKA-UHFFFAOYSA-N	386.398	4.974	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(-c4ccc(F)cc4)ccc1O)[C@@H](C2)C3=O	587427440	HOYCWTAULDHPJR-MBSDFSHPSA-N	376.383	4.696	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(CCCOCCOC)c1)CC2=O	587482650	PPMZNCFXXNNNKE-QHCPKHFHSA-N	398.499	4.647	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1cc(C)sc1C)CC2=O	587492468	POOWSPICECRLJX-NRFANRHFSA-N	388.485	4.749	0	1	GJAF	
C[C@@]1(c2ccc(Cl)c(N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542029	HMRVFRGLESAQLF-RXVVDRJESA-N	381.815	4.505	0	1	GJAF	
CCOc1ccc(F)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568184	DMWKUSUIHMDESJ-KNQAVFIVSA-N	380.371	4.633	0	1	GJAF	
CO[C@H](c1ccccc1)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592402	GWVUYALJWQVSOO-UEVCKROQSA-N	376.408	4.500	0	1	GJAF	
CCc1c(-c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)[nH]c2c(C(=O)O)cccc12	587637581	CXXOIKMNIKVKFI-UHFFFAOYSA-N	399.661	4.977	0	1	GJAF	
Cc1nc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)ccc1Cl	587654678	YDGADAZTHBFYPZ-UHFFFAOYSA-N	383.785	4.688	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC(OCc3ccccc3)C2)N1	587812088	PICQUDJTHCHRTH-CETSPDHXSA-N	390.296	4.697	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc3c(s2)CCC3)N1	587856496	IEPISWXPACJUNE-MGNBDDOMSA-N	380.326	4.936	0	1	GJAF	
Cc1sccc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1	653713055	YFWMHLFJGJGXIC-UHFFFAOYSA-N	396.855	4.763	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCN3CCCC3)cc2)N1	962955010	XNCOYBDFLORVSN-YADARESESA-N	389.543	4.656	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CCCC(=O)O)(c2cccc(F)c2F)N1	962956781	NLEHUOIMKYMAGV-PSLXWICFSA-N	398.453	4.869	0	1	GJAF	
Cc1ccsc1[C@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963179524	MBYJTAMESFBEKG-CZUORRHYSA-N	389.826	4.591	0	1	GJAF	
COc1cc(C(=O)O[C@@H]2CC=C(C)CCCC(C)(C)[C@H](O)C=C2C)ccc1O	2356430444	VCQQSPUHIVJOLT-TZIWHRDSSA-N	388.504	4.780	0	1	GJAF	
CC(C)(C)OC(=O)NCCCCCc1nnc(SCc2ccccc2F)o1	2387364	BWGFQURNEVFLNK-UHFFFAOYSA-N	395.500	4.739	0	3	GJAF	
Cc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)c1ccc(-c2ccccc2)[nH]1	4161136	VKTKCWVDCACSJF-UHFFFAOYSA-N	389.499	4.552	0	3	GJAF	
O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)c1ccccc1	6918874	GMMGNAOTQRQBGW-UHFFFAOYSA-N	396.468	4.561	0	1	GJAF	
Cc1ccc([C@H](CCN(C)C)NC(=O)CCc2ccc(C(F)(F)F)cc2)cc1	28653978	ODKOYJCCEAJOTN-FQEVSTJZSA-N	392.465	4.756	0	1	GJAF	
COc1cc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc(OC)n1	34803743	GZXPZNRGZSEVND-UHFFFAOYSA-N	395.459	4.525	0	1	GJAF	
Oc1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccc(O)cc5)o4)cc3)o2)cc1	45298516	MVGPOMOSCSMJQK-UHFFFAOYSA-N	398.378	4.532	0	1	GJAF	
Cc1noc2c1-c1sc(C)c(C)c1C(c1ccccc1Cl)=N[C@H]2CC(N)=O	96284459	CTNRQINHVWUZOO-AWEZNQCLSA-N	399.903	4.749	0	1	GJAF	
CCCCN(c1cc2ccccc2s1)S(=O)(=O)c1ccc(N(C)C)cc1	115233505	BTOSCLCYGKTVNE-UHFFFAOYSA-N	388.558	4.963	0	1	GJAF	
CCCCNC(=O)[C@H]1c2ccccc2C(=O)N1C[C@H](C)c1ccc(Cl)cc1	142354344	WUKUWTPQBFXVJN-MGPUTAFESA-N	384.907	4.557	0	1	GJAF	
C[C@H](Nc1nnc(-c2ccc3[nH]cc(-c4ncccn4)c3c2)o1)c1ccccc1	145440322	PRGPHFAZQFQXGO-AWEZNQCLSA-N	382.427	4.848	0	1	GJAF	
COc1cc2cncc(Cc3coc4ccc(Cl)cc4c3=O)c2cc1OC	205657040	VKLZIMHNXQJGKG-UHFFFAOYSA-N	381.815	4.603	0	1	GJAF	
CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1	586931207	YOIKYVCJNWXFAA-UHFFFAOYSA-N	398.315	4.567	0	1	GJAF	
COc1cc(OC)cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586991221	IMRGKEYLJJQYJE-UHFFFAOYSA-N	383.403	4.836	0	1	GJAF	
Cc1c(Br)cc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c2c1C	587070942	UKPDDKGUEHAZSY-ZDUSSCGKSA-N	392.728	4.881	0	1	GJAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2c(C)ccc(C)c2[nH]1	587111426	CPAOCOJIIQIQHG-LJQANCHMSA-N	375.394	4.598	0	1	GJAF	
O=C(NCc1nc2cc(Cl)c(Cl)cc2[nH]1)c1cccc(C(F)(F)F)c1	587111648	NRNDJFVSPOVDIO-UHFFFAOYSA-N	388.176	4.819	0	1	GJAF	
Cc1cc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2cc1Br	587124803	CLSWIEFZUZWRLD-UHFFFAOYSA-N	377.204	4.574	0	1	GJAF	
C[C@@]1(c2cc(N)ccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337039	URNLRLAWPVSHDW-UNMCSNQZSA-N	381.378	4.527	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(SC(F)(F)F)cc1)[C@@H](C2)C3=O	587424569	ZTFILXKSOOPECZ-KSSFIOAISA-N	380.387	4.970	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CCCC[C@@H]1c1ccc(OC)c(F)c1)[C@@H](C2)C3=O	587428140	XGKDEAUPJHDJCE-DGGJZMOXSA-N	382.431	4.687	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(CC1CCCCC1)CC2=O	587479798	JFXZJSRBQNQPQF-QHCPKHFHSA-N	388.504	4.972	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(Oc3cnccn3)c1)CC2=O	587490163	OYHHNLOEPUIIBT-HXUWFJFHSA-N	376.412	4.634	0	1	GJAF	
C[C@H](Oc1ccccc1)[C@@]1(/C=C/N(C)C)CC(=O)c2ccc3c(c2O1)CCCC3	587513644	SXRQEODOQQXXCC-WACLLBPPSA-N	391.511	4.812	0	1	GJAF	
Cc1ccnc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587576154	HWOSYIMFXKLHRJ-XUZZJYLKSA-N	398.418	4.589	0	1	GJAF	
Cc1ccc2nc(O)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2c1	587588950	VOYLQDFPHQWGGR-REWPJTCUSA-N	399.402	4.657	0	1	GJAF	
Cc1cc(C)c2c(c1)[C@@]1(CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608091	JMYQGNJQVILIJL-HYBUGGRVSA-N	388.419	4.649	0	1	GJAF	
CCc1cccc2c1OCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587609183	MSZIWRJHYORKIR-HYBUGGRVSA-N	388.419	4.594	0	1	GJAF	
CCC[C@]1(c2ccc(N)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587746396	MUYCJHNXNXAFER-HXPMCKFVSA-N	377.301	4.748	0	1	GJAF	
C[S@@](=O)c1ccc([C@@H](NC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl	653786667	CUHQSVYNOIRCHU-NIYFSFCBSA-N	387.936	4.575	0	1	GJAF	
O=C([C@@H]1Cc2ccccc2[C@](c2cc(F)cc(F)c2)(C2CCC2)N1)C(F)(F)F	962728081	CAFITJFQHZOAOL-AZUAARDMSA-N	395.371	4.654	0	1	GJAF	
Fc1ccc([C@@]2(Cc3ccncc3)c3c(F)cccc3C[C@H]3CCCN32)cc1	963096035	FMVICOOBOZXJCY-QPPBQGQZSA-N	376.450	4.867	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@H]2c1ccc2c(Cl)ccc(OC)c2n1	963269402	IXUDSAUQQAXLEK-HXUWFJFHSA-N	389.282	4.794	0	1	GJAF	
COc1cc(N=c2cc(C)[nH]c3ccc(C(F)(F)F)cc23)cc(OC)c1OC	1857579212	JMDIQAYLFQAEEG-UHFFFAOYSA-N	392.377	4.753	0	1	GJAF	
FC(F)(F)c1ccccc1N=c1[nH]cc[nH]c1=Nc1ccccc1C(F)(F)F	1911586608	TXSFFGMNGBMEHW-UHFFFAOYSA-N	398.310	4.845	0	1	GJAF	
CCCCC[C@@H]1C[C@H](CNC)[C@]2(C1)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)CCC[C@@]1(O)C2	2356349603	JQSWXBHMCRTKRJ-XWYKLCPESA-N	377.613	4.511	0	1	GJAF	
O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1	5175757	UPXWJLXTBXCOPH-FQEVSTJZSA-N	394.342	4.791	0	1	GJAF	
OCCOCn1c(SCc2ccccc2)nc2c(Cl)c(Cl)ccc21	5934254	YRDNAMNAPGSWIK-UHFFFAOYSA-N	383.300	4.602	0	1	GJAF	
COc1ccc2c(c1)OC[C@H]1c3cc(O)c(OCC4CCCCC4)cc3O[C@@H]21	6484844	BZFZBVCGXBWVOR-MBSDFSHPSA-N	382.456	4.970	0	1	GJAF	
CC1(C)CCC(C)(C)c2nc(-c3c[nH]c(-c4ccc(C(=O)O)cc4)n3)cnc21	27412778	XLINMCFBFMGRPC-UHFFFAOYSA-N	376.460	4.581	0	1	GJAF	
CCCN(CCC)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C	28127423	LFLHEECYNNLUAS-UHFFFAOYSA-N	382.552	4.785	0	1	GJAF	
O=C1Nc2ccccc2[C@@H](c2ccccc2)N1C1CCN(Cc2ccccn2)CC1	28569241	GUPAQFCUNHRGSI-XMMPIXPASA-N	398.510	4.683	0	1	GJAF	
CCOc1ccc2cc(OC)ccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1	45496005	HXJZGTCUHLNUDR-UHFFFAOYSA-N	396.439	4.504	0	1	GJAF	
COc1ccccc1CN1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(/C=C/c2ccccc2)cc1	100101390	RZXDDQKMFVGKEO-WAXJUZOFSA-N	396.534	4.805	0	1	GJAF	
CCOc1cccc(C2(N3CCN(c4ccccc4)CC3)[C@@H]3CC(C)C[C@H]32)c1	103131201	DGKRBMRQJKMPSE-VUWPRSDYSA-N	376.544	4.779	0	1	GJAF	
COc1cc(N[C@@H](C)CCCNC(=O)/C=C/c2ccccc2)c2ncccc2c1	169327354	PLWDKKHLTOCYCQ-HHNLSAEISA-N	389.499	4.654	0	1	GJAF	
Cc1cccc(SCc2cncc(-c3ccc4c(c3)CCC(=O)N4C)c2)n1	212297592	CDHYOYBEEXCGQW-UHFFFAOYSA-N	375.497	4.653	0	1	GJAF	
O=Cc1cc(Br)cc(-c2nc3ccc(Br)cc3[nH]2)c1	586981960	GJVJXRWJTNBCJG-UHFFFAOYSA-N	380.039	4.567	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)C(C)(C)[C@@H]4c1cnn(C)c1)-c1ccccc1C2=O	587099097	ZXVXRNSXKRLHHV-OAQYLSRUSA-N	379.463	4.911	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cccc(N4CCNC4=O)c3)nc3cccc1c23	587105713	FVXKOHWOCHBVOZ-UHFFFAOYSA-N	391.430	4.643	0	1	GJAF	
Nc1c(F)cc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1F	587134265	DFEIVJUXDLVZPN-UHFFFAOYSA-N	392.125	4.872	0	1	GJAF	
COc1cccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c12	587165940	IEFXONHAFIKSOV-UHFFFAOYSA-N	378.432	4.678	0	1	GJAF	
CC(C)(Br)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587321037	HWGDYTYLKUSUGB-APWZRJJASA-N	393.252	4.822	0	1	GJAF	
C[C@@H]1COc2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587356558	KDLSPGPOIXVBGR-DXHOUVOYSA-N	390.410	4.814	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC(=O)Nc1ccc(Cl)cc1Cl)O2	587372625	ABOUTHIMPVLSOX-LJQANCHMSA-N	393.270	4.637	0	1	GJAF	
CC[C@]1(Cc2ccccc2Br)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587414021	QYZMGKZSUAXGAK-FOIQADDNSA-N	387.273	4.597	0	1	GJAF	
COc1ccc([C@@]2(c3cccc(F)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587427636	JPDGQTQUIRDTOZ-YKSBVNFPSA-N	390.410	4.534	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c[nH]nc1-c1c(F)cccc1F)CC2=O	587467314	SDCHKPZHFAOGGR-GOSISDBHSA-N	384.382	4.720	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccn1)(c1ccccc1OC)CC2=O	587490983	QRRKJQODROBVOV-XMMPIXPASA-N	389.451	4.657	0	1	GJAF	
O=C1C[C@@](c2ccc(Cl)cc2)(c2cnccn2)Oc2c1ccc1c2CCCC1	587498140	CVZOULGELFLXDO-HSZRJFAPSA-N	390.870	4.918	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)c(O)cc1F	587558440	SGMDSLPLDLYEAM-FXAWDEMLSA-N	386.762	4.593	0	1	GJAF	
CC(C)(C)[C@]1(Cc2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587586534	ISSWXUDBVNGJPR-GBXCKJPGSA-N	389.451	4.776	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(O)cc2Cl)N1	587695964	OMMDIYUSLSEDQO-VVVCHXIZSA-N	384.676	4.745	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(=O)c2cccc(Cl)c2)N1	587696198	DKJGJDIWTQJMLS-YPMLDQLKSA-N	396.687	4.874	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(-c3ccccc3)nc2)N1	587774377	MYFRMYKSBJKHKJ-BUXKBTBVSA-N	398.279	4.669	0	1	GJAF	
CCC(=O)Oc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587811219	NLUMMEKEXOPRRY-WYRIXSBYSA-N	392.268	4.527	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCOc3ccccc32)N1	587835803	QNRRNRIZRVTZLR-CWTRNNRKSA-N	376.269	4.539	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(c2)NCCS3)N1	587857736	UJKOIMCFQNSKJX-MGNBDDOMSA-N	393.325	4.729	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1CCC(=O)OC(C)(C)C	587860523	VWRMPBSXVLBRLI-UHFFFAOYSA-N	385.291	4.987	0	1	GJAF	
Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@@H](c2ccccc2)O1	653698669	ZFQQCJCOZGMLDR-REWPJTCUSA-N	397.478	4.566	0	1	GJAF	
O[C@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccc(-c2ccccc2)cc1	653882301	IXTSJHJQHRFZQZ-NXCFDTQHSA-N	390.571	4.553	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@]3(Cc1cccc(F)c1)C(F)(F)F	963045979	HTLXJMPSOBDCNB-FQEVSTJZSA-N	390.380	4.529	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12CC[C@H]2NC(=O)OCc1ccccc1	963237710	ZBJPJMCVLHNZDD-XANCMCCPSA-N	378.516	4.627	0	1	GJAF	
CC1=CC[C@@H]2[C@H](CC[C@@H](O)C2(C)C)[C@@]1(C)COc1ccc2ccc(=O)oc2c1	2356391158	SFOGGSRHTFZOTM-NMNFXAFOSA-N	382.500	4.941	0	1	GJAF	
COc1ccccc1CNc1nc2cc(-c3ccccc3C)sc2c(=O)n1C	61927285	UVXBBTXDZSRIDO-UHFFFAOYSA-N	391.496	4.591	0	3	GJAF	
COc1ccc(CN2C(=O)[C@H](n3ccc4ccccc43)c3cccc(F)c32)cc1	206027251	CUEPFBKHJMYRMH-HSZRJFAPSA-N	386.426	4.925	0	3	GJAF	
COc1ccc(-c2noc(-c3ccccc3OC)c2C(=O)N[C@@H](C)C(C)C)cc1	774393	MZCHMJOOKGSYDI-HNNXBMFYSA-N	394.471	4.800	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)N1CCOCC1	4216463	XAXAUYTWOBFOSB-GOTSBHOMSA-N	394.515	4.713	0	1	GJAF	
Fc1ccc(-c2c(-c3ccnc(Oc4ccccc4)n3)nn3c2OCCC3)cc1	28379960	SXEOYPSKYYAKGF-UHFFFAOYSA-N	388.402	4.721	0	1	GJAF	
CC(=O)Nc1ccc(Nc2ccnc(Nc3ccc4ncsc4c3)n2)cc1	64521450	DJQRFTCTNOIIFI-UHFFFAOYSA-N	376.445	4.532	0	1	GJAF	
O=C(Nc1ccc([C@H]2CCNC2)cc1)OCCc1ccc(C(F)(F)F)cc1	72316892	ZIHJDICAGOGELF-INIZCTEOSA-N	378.394	4.574	0	1	GJAF	
CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Nc3cccnc3)c2cn1	72317347	PUJSFHKEPIXRAF-UHFFFAOYSA-N	384.443	4.577	0	1	GJAF	
Cc1ccc2c(c1)C=C1C(=O)N(c3c(C)noc3/C=C/c3ccccc3)CN=C1O2	84705327	UBFRWRTVWLZYDR-PKNBQFBNSA-N	397.434	4.640	0	1	GJAF	
CCN(C(=O)c1ccccc1OCc1cccc(Cl)c1)[C@@H]1CCC[C@@H](N)C1	96286335	ORYQJHVDMPWBGP-RTBURBONSA-N	386.923	4.651	0	1	GJAF	
C[C@@]12C[C@H](c3ccccc3O1)N(C(=O)c1ccco1)C(=S)N2c1ccccc1	100033574	WYSHBFHFJNIXIG-VGSWGCGISA-N	390.464	4.767	0	1	GJAF	
O=C(CCN1CC[C@@]23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13)c1cccs1	100895417	KQYOUOIJGNIBFU-MIZPHKNDSA-N	381.541	4.785	0	1	GJAF	
COC(=O)[C@@]1(c2ccccc2)C(=O)N(C(C)(C)c2ccc3ccccc3c2)C=C1C	103278003	WBPXTHLZYAWDDD-SANMLTNESA-N	399.490	4.932	0	1	GJAF	
Cc1cc(C)c2[nH]ccc2c1CN1CCCC[C@@H]1c1ccc(S(C)(=O)=O)cc1	223209090	KHQBQZAYKBKWTN-JOCHJYFZSA-N	396.556	4.915	0	1	GJAF	
O=C(O)c1cccnc1SCc1nc2ccc(SC(F)(F)F)cc2[nH]1	586967400	VTKASRWDEOKFFV-UHFFFAOYSA-N	385.392	4.560	0	1	GJAF	
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2c(Cl)c(Cl)cnc2[nH]1	587078724	AHIBYJUIEINLGP-NSHDSACASA-N	380.666	4.642	0	1	GJAF	
O=C(CCCc1nc2cc(Br)cc(F)c2[nH]1)c1ccc(Cl)cn1	587081602	CZQYDKRFHPQQCF-UHFFFAOYSA-N	396.647	4.719	0	1	GJAF	
Fc1ccc(-c2cnn(Cc3nc4ccc(Br)c(F)c4[nH]3)c2)cc1	587165320	QEJDDOIRKKWSNA-UHFFFAOYSA-N	389.203	4.515	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3c(Br)cc(Cl)cc31)O2	587370514	FQODCZGKKQGKTM-GOSISDBHSA-N	392.680	4.800	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cnn(-c3cc(C)ccc3C)c1C)O2	587393132	ZADROHWRIFICRF-HSZRJFAPSA-N	375.472	4.569	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1nc3ccc(Cl)cc3n1C)CC2=O	587462971	SCADHOGLMKTNRQ-OAQYLSRUSA-N	384.863	4.765	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC(=O)CC)c(OCC)c1)CC2=O	587476382	CFBGRJAHZPMZJC-FQEVSTJZSA-N	398.455	4.765	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCc3c(OC)ccc(OC)c31)CC2=O	587482042	RBIBFJJROOSHMR-QHCPKHFHSA-N	382.456	4.559	0	1	GJAF	
Cc1ccc2c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(O)[nH]c2c1	587586106	BDSFWLKYKAYLMU-DENIHFKCSA-N	387.391	4.590	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(Br)c2)N1	587684956	WXHHRYUPANARGT-FVMDXXJSSA-N	399.101	4.974	0	1	GJAF	
CCOc1cc(-n2c(O)cc(-c3ccc(C)cc3)c2O)c(Cl)cc1C(=O)O	587939510	BVGMNHLCTVLNJN-UHFFFAOYSA-N	387.819	4.614	0	1	GJAF	
C[S@](=O)c1ccc([C@@H](NC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl	653786666	CUHQSVYNOIRCHU-BCHFMIIMSA-N	387.936	4.575	0	1	GJAF	
COc1ccc2c(c1OC)[C@](C)(c1ccc(-c3ccncc3)cc1)N(C)[C@H](C)C2	962568262	FELAICQMYGYFQQ-NSYGIPOTSA-N	388.511	4.906	0	1	GJAF	
Cc1ccc([C@@]2(CC(=O)CCCO)NCCc3cc(-c4ccccc4)ccc32)cc1	962667885	MKBUYBIZUUOJIE-HHHXNRCGSA-N	399.534	4.783	0	1	GJAF	
COc1cc2cccc(OC)c2cc1[C@@H]1NCC(C)(C)c2ccc3c(c21)OCO3	963391417	SSDJEPOVCDIJAL-QFIPXVFZSA-N	391.467	4.556	0	1	GJAF	
O=C(O)CCCOc1c(F)cc(-c2cc(OC(F)(F)F)ccc2F)cc1F	1772581486	IJJBCZREWOBDBI-UHFFFAOYSA-N	394.267	4.913	0	1	GJAF	
CC(C)C1=C2[C@@H]3C[C@H]4O[C@@](O)(C=C4[C@@H]4O[C@@H](C)[C@@H](C)O4)[C@]3(C)CC[C@]2(C)CC1	2356325112	MOXLDRPILCQQSB-HQHUCMJOSA-N	388.548	4.723	0	1	GJAF	
CC=C(C)[C@H](O)C(C)=CC(C)=CC=CC=C[C@@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)C2(C)C	2356325599	PSEQDKOEUKPHCZ-DFFQVNEFSA-N	398.543	4.865	0	1	GJAF	
N[C@@H](c1ccccc1)c1csc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1	61927303	QECDSJVFUBDZOA-HNNXBMFYSA-N	392.406	4.854	0	3	GJAF	
C[C@@H](CN1CC[C@]2(C)c3cccc(O)c3C[C@H]1C2(C)C)OCc1ccccc1	13475622	VCCBCXVFGHTDQN-VVMVZBAXSA-N	379.544	4.912	0	1	GJAF	
Cc1cccc(-n2c(CCc3c[nH]c4ccccc34)nc3ccccc3c2=O)c1	13821515	JSNAYQZWWFXRLV-UHFFFAOYSA-N	379.463	4.961	0	1	GJAF	
COC(=O)C1=C(c2ccc(O)cc2)[C@@H]2O[C@H]1C(c1ccccc1)=C2c1ccccc1	28638067	RWGIXXJAEMQTPD-RPBOFIJWSA-N	396.442	4.711	0	1	GJAF	
CCCCn1c(C)cc2c(c1=O)[C@H]1O[C@](c3ccsc3)(Cc3ccccc31)O2	36379204	MUJYMWVSOHEGCQ-GMAHTHKFSA-N	393.508	4.926	0	1	GJAF	
CCN1CCC[C@H]1CN(CC1CC1)C(=O)c1ccc(-c2ccccc2)c(C)c1	40915522	WFLSKJYOJUBBJY-QHCPKHFHSA-N	376.544	4.999	0	1	GJAF	
COc1ccc2cc(-c3n[nH]c4ccc(NC(=O)c5ccccc5)cc34)[nH]c2c1	66079563	XFOTZIAWBBSVQF-UHFFFAOYSA-N	382.423	4.972	0	1	GJAF	
COc1ccccc1N1CCN([C@H](c2ccc(Cl)cc2)c2cccnc2)CC1	72186493	DCIWNBRALFUQIM-HSZRJFAPSA-N	393.918	4.655	0	1	GJAF	
CSc1ccc(C(=O)Cc2ccc(F)c([C@]3(C)CCSC(N)=N3)c2)s1	96172033	KJLRZKLXDVSQMX-SFHVURJKSA-N	394.562	4.701	0	1	GJAF	
Cc1ccc(N2C=C(c3ccccc3)[C@@H]3C(n4nc(C)cc4C)=NC=N[C@@H]32)cc1	98085502	FSWDIDVPBQHAAP-XZOQPEGZSA-N	381.483	4.600	0	1	GJAF	
COC(=O)c1cccc(-c2ccc3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)c1	144726865	GBASGCAUKWJZND-NRFANRHFSA-N	384.353	4.919	0	1	GJAF	
C[C@@H]1[C@H]2Cc3ccc(O)c(Br)c3[C@@]1(C)CCN2Cc1ccccc1	169340443	WHEMVNOXXPKYIS-ZVGUJKQYSA-N	386.333	4.879	0	1	GJAF	
COc1ccc(C(=O)[C@@H](c2ccccc2)c2ccccn2)cc1Br	169347684	RHZHWPVTGVJQET-IBGZPJMESA-N	382.257	4.868	0	1	GJAF	
Cc1c(Cl)ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c12	587002743	NCOZKCOVTMLXRW-UHFFFAOYSA-N	389.684	4.880	0	1	GJAF	
C[C@@H](c1nc2ccc(OCCN(C)C)cc2[nH]1)c1ccccc1C(F)(F)F	587096413	ASPUASULMGMYAC-CYBMUJFWSA-N	377.410	4.674	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2c1	587153659	XTVBJEBRAXIHHP-UHFFFAOYSA-N	380.444	4.830	0	1	GJAF	
CC[C@@]1(c2cc(Br)ccc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587424972	YZKNBEQCQAMIJM-KUHUBIRLSA-N	391.236	4.650	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(N4CCC(C)CC4)cc1)[C@@H](C2)C3=O	587435038	CVDKGPVISWZYFJ-GBXCKJPGSA-N	377.484	4.594	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](/C=C\N(C)C)(c1ccc(Cl)cc1)CC2=O	587462979	SDNATAGJXNINKT-OTDUKCBNSA-N	385.891	4.934	0	1	GJAF	
COc1ccc([C@@]2(C[C@@H](C)C(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587521823	CTJZQBMYOJATSQ-OYLFLEFRSA-N	394.467	4.546	0	1	GJAF	
COC(=O)CC[C@@]1(c2ccc(C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587522249	GNJDGOFUFREHEW-DEOSSOPVSA-N	378.468	4.688	0	1	GJAF	
C[C@]1(CSc2ccccc2C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3	587533392	SVJXBNRVZILSNU-JOCHJYFZSA-N	382.481	4.780	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc([C@H]2CCCCO2)o1	587617056	OLOAYXHLFMZRMG-NIJIEXERSA-N	392.407	4.930	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3ccc(F)cc3C2)N1	587737037	XTFDPPSDYHZLDY-WYRIXSBYSA-N	378.260	4.646	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cncnc3)cc2)N1	587777698	IZVLCLGDTRAUHA-FKIZINRSSA-N	398.279	4.669	0	1	GJAF	
CC(C)[C@]1(Cc2cccnc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587779820	WLJKZFKNNGMUDI-DJJJIMSYSA-N	377.301	4.611	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cc1ccccn1	587857877	BPXVILJRFMOYDV-UHFFFAOYSA-N	376.243	4.534	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3ncsc3c2)N1	587859874	YOHUYHKTRFTZIK-YPMLDQLKSA-N	391.309	4.996	0	1	GJAF	
c1cncc(CNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)c1	618012517	KRQLZEUTNSLEON-UHFFFAOYSA-N	382.511	4.989	0	1	GJAF	
COc1cc(OC)c2c(c1Cl)/C=C/CCCC(=O)CCC[C@H](C)OC2=O	653837883	KEJWPZLZSFYIMU-VKUYVZBCSA-N	380.868	4.839	0	1	GJAF	
CCO[C@H]1C[C@]2(NC3(CC3)Cc3ccc(Br)cc32)C12CCCC2	961325821	QCFXMWNSIIKGSH-FXAWDEMLSA-N	376.338	4.692	0	1	GJAF	
O=C(O)CSC[C@]1(c2ccccc2)NCCc2cc(-c3ccccc3)ccc21	962660485	CRPASTFMMSZXQX-XMMPIXPASA-N	389.520	4.561	0	1	GJAF	
COc1cccc2c1OCC([C@@]1(C)NCCc3c(Cl)cc(Cl)cc31)=C2	963126179	VGWQKWMKADOJIY-HXUWFJFHSA-N	376.283	4.839	0	1	GJAF	
O=C(Nc1ccc(SCCc2ccccc2)cc1C(=O)O)c1ccccc1	1857535282	HAYNUNHIADSVTD-UHFFFAOYSA-N	377.465	4.972	0	1	GJAF	
O=C(O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2	3028920	VXGRZUGPGGACGL-UHFFFAOYSA-N	379.412	4.836	0	3	GJAF	
COc1ccc(C(=O)CCN2CC=C(c3ccc(Cl)cc3)CC2)cc1OC	13834233	OTFCAEHQGHXHIQ-UHFFFAOYSA-N	385.891	4.719	0	1	GJAF	
FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3cccnc3)nn2)c1	40951540	ROHILOOLAQZOCM-UHFFFAOYSA-N	395.388	4.960	0	1	GJAF	
COc1c(C)cccc1SC[C@@H](C)CN[C@@H]1COc2ccccc2SC1	43071478	YKVYHKZWVGBQKI-DOTOQJQBSA-N	389.586	4.875	0	1	GJAF	
Cc1ccsc1C(=CCCN1C[C@H](F)C[C@H]1C(=O)O)c1sccc1C	45388631	KOYWNBCRVRQGFI-ZBFHGGJFSA-N	379.522	4.745	0	1	GJAF	
CCN(C)c1ncc(-c2ncc(-c3ccc(OC)cc3)s2)c(-c2ccco2)n1	82166469	BZUDTZBBTAQLMW-UHFFFAOYSA-N	392.484	4.992	0	1	GJAF	
CCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1	84703546	HVVVTQSQFNLSFK-UHFFFAOYSA-N	378.516	4.930	0	1	GJAF	
CCN1CCc2c(c(C(C)(C)C)nn2C(=O)Nc2cccc(C(F)(F)F)c2)C1	96917476	BRFAYUCDYDMXPC-UHFFFAOYSA-N	394.441	4.658	0	1	GJAF	
CC(=O)Nc1ccc(-n2c(O)cc(Sc3nc4ccccc4s3)c2O)cc1	169700626	BXBYQLRXNWNOBK-UHFFFAOYSA-N	397.481	4.608	0	1	GJAF	
COc1cc(C(=O)O[C@H]2C/C(C)=C/CC[C@@](C)(O)/C=C\[C@@H]2C(C)C)ccc1O	238789497	AXMOKBGJJAVUOP-KJQYURCJSA-N	388.504	4.636	0	1	GJAF	
CC(=O)c1ccc(-n2nc(OC(C)C)c(Oc3c(F)cccc3F)c2C)nc1	473109404	RLSNCWFHENSTJI-UHFFFAOYSA-N	387.386	4.636	0	1	GJAF	
Cc1nc(Br)sc1-c1nc2cc(Br)c(F)cc2[nH]1	587010832	HQHBXXPQGCUQJZ-UHFFFAOYSA-N	391.063	4.659	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccc(Cl)c(C(=O)O)c3)o1)O2	587377733	XWQBAFYBCGQNBF-LJQANCHMSA-N	397.814	4.895	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C[C@@H]1CCCO1)(c1cccc(OC)c1)CC2=O	587494172	XPYMFDHJIAYWFZ-MHECFPHRSA-N	396.483	4.783	0	1	GJAF	
CCc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC	587597711	ZXIPDTQVGPBPRL-NZQKXSOJSA-N	376.408	4.666	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3nc(Cl)ccc23)N1	587707427	VPRPRIVEKQJSIK-PWJLMRLQSA-N	394.675	4.742	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(C(F)(F)F)s2)N1	587722283	SANAYOFWIISDNO-PWCHPLFNSA-N	395.219	4.687	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)c3cccnc23)N1	587737930	IGYDCNWGOBVYBO-APBUJDDRSA-N	389.243	4.899	0	1	GJAF	
CC(C)Oc1ncccc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587771401	SCRLETNFSGMYKP-CWTRNNRKSA-N	393.300	4.568	0	1	GJAF	
CCCC[C@@]1(c2cccnc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587775879	ULUHGVBIBFUKQD-DJJJIMSYSA-N	377.301	4.951	0	1	GJAF	
Cc1cc2c([nH]1)CC(C)(C)C[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587801401	FYNIEDMZLPVKCZ-ODXCJYRJSA-N	391.328	4.975	0	1	GJAF	
C[C@H]1C(=O)CC[C@H]1Cc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	587960848	CGFJQOJHKMYKDM-SFYZADRCSA-N	375.188	4.502	0	1	GJAF	
O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](C23CC4CC(CC(C4)C2)C3)N1	962716745	XJXJFMYBEBCXME-YNRZVCKPSA-N	397.412	4.701	0	1	GJAF	
COc1ccc(C2=C[C@]3(NCCc4c(C)ccnc43)c3cccc(C)c3O2)cc1	963070619	OYAVRRVMFQYLLF-VWLOTQADSA-N	384.479	4.530	0	1	GJAF	
O=c1cc(OCCCN2CCC(Cc3ccccc3)CC2)c2ccccc2o1	1857620355	HREQFYNIDAZMKB-UHFFFAOYSA-N	377.484	4.517	0	1	GJAF	
COc1ccc(-c2cn3cccc(-c4cc(OC)c(OC)c(OC)c4)c3n2)cc1	1911578915	AHLPEKNSCLJKDS-UHFFFAOYSA-N	390.439	4.703	0	1	GJAF	
COc1ccc(-c2noc(-c3ccccc3OC)c2C(=O)NC2CCCC2)cc1	773997	KIKIIWADVRBFFI-UHFFFAOYSA-N	392.455	4.698	0	1	GJAF	
CCCC(=O)c1cnc2c([C@@H](O)CN(C)C)cccc2c1Nc1ccccc1C	13892057	CTBCVYGOBCNABJ-QFIPXVFZSA-N	391.515	4.865	0	1	GJAF	
CCOc1ccc(C2=NN(c3ccccc3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OCC	26155175	NZZVPKJQFQTLOP-WOJBJXKFSA-N	390.483	4.817	0	1	GJAF	
COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OC	26573065	PSEOWXHNKGQICS-RTBURBONSA-N	382.504	4.555	0	1	GJAF	
Cc1sc2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2c1C	27559369	IXDYSKINGJDHDH-UHFFFAOYSA-N	382.510	4.750	0	1	GJAF	
COc1ccc2c(c1)[C@@H](NC(=O)C(F)(F)F)[C@@H]1CCCC[C@@]21c1ccccc1	36381918	DQDOEWOKFVJWQZ-QKNQBKEWSA-N	389.417	4.905	0	1	GJAF	
CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1Cl	58591154	CNTAANPJASRTAO-KRWDZBQOSA-N	377.669	4.800	0	1	GJAF	
CCCC[C@@H]1CN2[C@@H](CC[C@H](C)[C@H]2c2ccc(Br)cc2)C(=O)O1	64649446	DGYXEKWZWITCNQ-NBMRYCAZSA-N	380.326	4.706	0	1	GJAF	
CSc1ccc(CN2C(=O)c3ccccc3[C@]2(O)c2ccc(Cl)cc2)cc1	66128543	WGSKGBMJRSMLNM-JOCHJYFZSA-N	395.911	4.911	0	1	GJAF	
CC(C)(C)c1cccc(NS(=O)(=O)c2cnccc2N[C@@H]2C[C@H]3CC[C@@H]2C3)c1	71329310	PMMPJWFJIJZLTB-RZQQEMMASA-N	399.560	4.780	0	1	GJAF	
Cc1ccc(C)c(N2CCN(Cc3coc(-c4ccccc4Cl)n3)CC2)c1	72103393	ZXUZKCHEMRXICA-UHFFFAOYSA-N	381.907	4.934	0	1	GJAF	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2ccc(F)cc2)C1	82214956	SLQQOTCUGMDTKX-IAGOWNOFSA-N	396.510	4.534	0	1	GJAF	
COc1cc([C@H](O)c2cccc(-c3cc4ccccc4[nH]3)c2)cc(OC)c1OC	113804889	CZRCZPDGOKBZFR-HSZRJFAPSA-N	389.451	4.942	0	1	GJAF	
CC(C)CCc1nc(-c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)no1	167285030	OIUADNAZAQNUQH-UHFFFAOYSA-N	376.460	4.873	0	1	GJAF	
CCN(CC)CCSCCOC(=O)C(Cc1ccccc1)Cc1ccccc1	238774321	AOSQNPFSMAKKEW-UHFFFAOYSA-N	399.600	4.706	0	1	GJAF	
Cc1cc(C(C)C)n(C[C@H]2CC[C@H](NC(=O)c3cc(Cl)cnc3C)CC2)n1	261177430	VFTPTHOIZIMBGU-SAABIXHNSA-N	388.943	4.661	0	1	GJAF	
Cc1ccc(NC(=S)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)cc1	504674344	XHWQQIQHOPLJDJ-BLKABHOGSA-N	381.589	4.587	0	1	GJAF	biogenic
O=C1c2ccccc2-c2cc(-c3cc(F)c(O)c(F)c3)nc3ccc(O)c1c23	586986555	MZDUKEHJXQIENE-UHFFFAOYSA-N	375.330	4.803	0	1	GJAF	
CN(C)[C@H](c1ccc(F)cc1)c1nc2cc(Br)cc(Cl)c2[nH]1	587162920	GZDXFZPRDHNSRI-OAHLLOKOSA-N	382.664	4.769	0	1	GJAF	
C[C@]1(c2csc(C(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587377304	RJPZHYYCFFPVSF-GHTZIAJQSA-N	398.411	4.565	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(Cl)c(C=O)cc4ccccc14)[C@@H](C2)C3=O	587421071	RVBGCGFCWAXTLQ-KSFYIVLOSA-N	378.811	4.803	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cc(-c4ccc(Cl)cc4)no1)[C@@H](C2)C3=O	587423523	UYZRIBNBUPRMHP-YCRPNKLZSA-N	381.815	4.666	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](/C=C\N(C)C)([C@@H](C)Oc1ccccc1)CC2=O	587470332	SEQRHBDJYJHFDQ-IEZVKARESA-N	395.499	4.592	0	1	GJAF	
CCOc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F	587559063	VOBZRKVDUXPRQE-OFNKIYASSA-N	394.398	4.807	0	1	GJAF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1nc(-c2ccccc2)no1	587623260	CFPBSAARFDUCPS-UHFFFAOYSA-N	394.232	4.832	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)cc2)(C2CC2)N1	587737602	YNVCQDWVEQZJGO-WLRWDXFRSA-N	378.260	4.915	0	1	GJAF	
Cc1cccc2c1OCCC[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587836345	SUYJJOFECNOMEH-XCLFUZPHSA-N	390.296	4.847	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncc(C(C)(C)C)s2)N1	587853125	KWENRXVUYKCKJW-RFAUZJTJSA-N	383.330	4.966	0	1	GJAF	
CO[C@H](C)COC1CCC(c2nc3ccc(Br)c(F)c3[nH]2)CC1	587952194	MOVBNFSQDKYCHM-VOMCLLRMSA-N	385.277	4.542	0	1	GJAF	
CCOc1ccc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cc1F	962711855	QBMLEMSJWPWUIX-YCRPNKLZSA-N	375.484	4.817	0	1	GJAF	
CC(C)C1CCC2(CC1)N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12	963178524	LHOHOZBTGYTFGO-QNNTWYEPSA-N	389.845	4.999	0	1	GJAF	
O=C(NCc1ccc2c(c1)oc1ccccc12)c1ccc(-c2cnccn2)cc1	1772616139	VYCNSPHXPXIAHF-UHFFFAOYSA-N	379.419	4.973	0	1	GJAF	
c1ccc([C@@H]2COCN2c2ccc(-c3cncc(-c4ncccn4)c3)cc2)cc1	1772641641	CCUDJYWHYVSNJJ-QHCPKHFHSA-N	380.451	4.741	0	1	GJAF	
CCC(=O)N(c1ccccc1)C1CCN(C[C@@H](F)c2ccc(F)cc2F)CC1	1857599059	FJXRHQMYUOVNNB-OAQYLSRUSA-N	390.449	4.883	0	1	GJAF	
CCC1=C(c2ccc(O)cc2)[C@@H](C(=O)Nc2ccc(O)cc2)c2cc(O)ccc21	12353845	DGTIJKNUGFOLAI-QHCPKHFHSA-N	387.435	4.860	0	1	GJAF	
Oc1n[nH]c(C(F)(F)F)c1Cc1ccc2c(c1)CC[C@H](Cc1ccccc1)O2	27723105	RVGWPWRKBCKIDM-MRXNPFEDSA-N	388.389	4.661	0	1	GJAF	
Cc1[nH]c(C)c(-c2ccc(C(=O)c3ccccc3)cc2)c(=O)c1Br	45167293	IWECXXZNPDTNOF-UHFFFAOYSA-N	382.257	4.652	0	1	GJAF	
COC(=O)c1c(F)cccc1-c1ccc(CNc2nc3ccccc3[nH]2)c(F)c1	45386609	TVKICWXLAKHHIB-UHFFFAOYSA-N	393.393	4.907	0	1	GJAF	
O=C(Nc1ccccc1Cl)c1cnn2ccc(OCc3ccccc3)cc12	49125116	UYOQRNSCWIITKH-UHFFFAOYSA-N	377.831	4.819	0	1	GJAF	
O=C(c1ccc(Oc2ncccc2C2CCOCC2)cc1)c1nc2ccccc2[nH]1	98208330	NQQHFVCQMJVYTB-UHFFFAOYSA-N	399.450	4.875	0	1	GJAF	in-vitro
O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1	103254807	JELFUQAHMVGHOB-UHFFFAOYSA-N	389.358	4.866	0	1	GJAF	
O=C1[C@@H]([C@H](O)c2ccc(Oc3ccccc3)cc2)CCCN1Cc1ccccc1	103282683	BACTXILEMUXJMS-DNQXCXABSA-N	387.479	4.951	0	1	GJAF	
O=C(c1ccc(Cl)cc1)[C@H]1c2c(c(O)n(-c3ccccc3)c2O)[C@H]2CCCN21	169688646	JYLRYJNYVUVJKT-VQIMIIECSA-N	394.858	4.616	0	1	GJAF	
COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3F)ccc2O)cc1OC	205727644	XYEYFDGRYUAXOP-UHFFFAOYSA-N	385.366	4.607	0	1	GJAF	
Cc1c(-c2nc3c(C)c(C)c(Br)cc3[nH]2)oc2c1[C@@H](O)CCC2	586905287	JCVNCPRKILDEGA-ZDUSSCGKSA-N	375.266	4.880	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC[C@](O)(c1cccc(F)c1)C3	587102557	AIOZDANGQBRARJ-AREMUKBSSA-N	395.433	4.962	0	1	GJAF	
Fc1c(F)c(F)c(/C=C\c2nc3cncc(Br)c3[nH]2)c(F)c1F	587133133	YDUYDFMSRJBKDI-UPHRSURJSA-N	390.109	4.586	0	1	GJAF	
Cc1cnc2[nH]c(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)nc2c1	587165400	AIEGXSBEOAAFIZ-UHFFFAOYSA-N	398.445	4.743	0	1	GJAF	
CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cc(F)cc(C(=O)O)c2[nH]1	587247200	JZCBVRFTZILJBD-UHFFFAOYSA-N	391.402	4.815	0	1	GJAF	
C[C@@]1(c2ccc(O)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337213	UZFNTNGJZYCIEX-UNMCSNQZSA-N	382.362	4.650	0	1	GJAF	
C[C@@]1(c2c[nH]c3cc(F)ccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587569463	LMNWMBJRSJOOAG-OFNKIYASSA-N	389.382	4.890	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N)cc2Cl)N1	587692371	HAUMTNHZPNLPHL-XLFHBGCDSA-N	383.692	4.622	0	1	GJAF	
C[C@@H](c1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1)N(C)C	587741865	PKDFHFAHYSRRCJ-UVARLRKDSA-N	391.328	4.834	0	1	GJAF	
CCC[C@]1(c2cn(CC)nc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587760300	XPQUCKHJALDNNB-BUXKBTBVSA-N	394.332	4.691	0	1	GJAF	
CCc1ccc(OC)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587804916	DKGBPUMAMJGUFC-FKIZINRSSA-N	392.312	4.957	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@](C)(O)C[C@H]2C[C@H]3CC[C@H]2C3)N1	587825806	IMHRCXGVEMURFT-IZHBCQEFSA-N	396.344	4.741	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(C)(C)Cc3occc32)N1	587831182	HEQDRDATQCPKOO-WLRWDXFRSA-N	378.285	4.931	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc([C@@H]3C[C@H]3C)s2)N1	587851904	DCNQOCNTMCSNOM-GZWQJFPBSA-N	381.314	4.792	0	1	GJAF	
Cc1cn2c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(C)nc2s1	587855979	LLKDMTVOYROBIX-GLEZIHRCSA-N	394.313	4.538	0	1	GJAF	
Cc1c(Cl)cccc1NC(=O)CCC(=O)n1nc2cc1Oc1ccc(F)cc1-2	587871700	ABHQMHFSNFZMOJ-UHFFFAOYSA-N	399.809	4.816	0	1	GJAF	
COC(=O)c1cccc2nc(C3(c4ccc(OC)cc4)CC4(CCC4)C3)[nH]c12	587934551	CRHFWHKSFJYILI-UHFFFAOYSA-N	376.456	4.608	0	1	GJAF	
COc1ccc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)cc1OC	653668862	AWXZKAOHZMYWAO-LJQANCHMSA-N	375.472	4.959	0	1	GJAF	
CC1CCN(CCCCOc2nc(-c3ccccc3)nc3c2CCCC3)CC1	653725567	LVMPBMZVZIKXBM-UHFFFAOYSA-N	379.548	4.913	0	1	GJAF	
CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)c(F)c4)s3)n[nH]c12	653810935	PSCVPZKRDCRXMX-UHFFFAOYSA-N	382.420	4.538	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCO[C@H](c3ccc(OC)cc3)C2)N1	962943991	DWTLNHIHDLEHTK-OUPRXKBMSA-N	376.500	4.848	0	1	GJAF	
O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCCCc2ccccc21	1772571140	ARZQDHUUXMSZFC-UHFFFAOYSA-N	394.496	4.751	0	1	GJAF	
O=C(O)C1CCC(C2CCN(c3cc(OC(F)(F)F)ccc3F)CC2)CC1	1772574492	QGWKREOBRUYESR-UHFFFAOYSA-N	389.389	4.832	0	1	GJAF	
COc1ccc(NC(=O)C(=O)c2cn(Cc3ccsc3)c3ccccc23)cc1	1772630038	ZRSAMZOSGDFCLN-UHFFFAOYSA-N	390.464	4.581	0	1	GJAF	
CC1(C)O[C@@]2([C@@H]3C[C@@H](Cc4ccc(=N)[nH]c4)CC4(CCCC4)C3)CC[C@H]1[C@H](N)C2	2356297744	XVWWINMUFSVYHR-LMHDGWJKSA-N	397.607	4.688	0	1	GJAF	
Cc1coc2c1[C@H](OC(=O)C=Cc1ccccc1)[C@@]1(C)[C@H](C(=O)CC[C@H]1C)[C@H]2O	2356733806	YDWVADWQXORGQY-IQQUYUTNSA-N	394.467	4.554	0	1	GJAF	
CCCn1nc2cc(C(=O)N(CC)c3ccc(OC)cc3)ccc2c1OCC	8673178	NLGIYFBPWYBAGR-UHFFFAOYSA-N	381.476	4.520	0	3	GJAF	
CC(=O)N[C@H](CC(=O)N(Cc1ccccc1)c1ccc(C)cc1)c1ccccc1	12739507	GQHPXGYTVFGEDD-XMMPIXPASA-N	386.495	4.796	0	3	GJAF	
CC[C@@H](C)[C@H](CN[C@H](CNC)C(C)C)NC[C@@H](C)c1ccc(CC(C)C)cc1	22938836	WEODAEXVSCPAJE-YENTXNKWSA-N	389.672	4.827	0	3	GJAF	
Clc1cccc(Nc2cncc(-c3cncc(NCC4CCOCC4)c3)n2)c1	13648406	ALEMXOWDMCVYMB-UHFFFAOYSA-N	395.894	4.774	0	1	GJAF	
COc1cc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccc(F)cc12	13982604	RSDJLPYXEAUVTE-IRXDYDNUSA-N	385.508	4.957	0	1	GJAF	
CCCC[C@H](CC)COc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC	27107389	HBHZUROEKSPXNL-INIZCTEOSA-N	384.568	4.952	0	1	GJAF	
CC(C)CC[C@@H](c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1	28886085	QDBGJDVAAFHJJT-QHCPKHFHSA-N	391.559	4.592	0	1	GJAF	
Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OCc3ccncc3)nc1)CC2	29545796	UCAXYFBSKDHLRC-UHFFFAOYSA-N	394.862	4.612	0	1	GJAF	
CCCc1cc(N2CCC(N3CCCC3)CC2)nc(Nc2ccc(Cl)cc2)n1	45302753	SWDGZSQVHKMQAG-UHFFFAOYSA-N	399.970	4.891	0	1	GJAF	
O=C(O)C1(F)CCN([C@@H]2CC[C@@]3(Cc4ccccc4Oc4ccccc43)C2)CC1	64446644	DBFNYFZBHMQFLI-WZONZLPQSA-N	395.474	4.714	0	1	GJAF	
Cc1c2c(nn1CC(=O)N1c3ccccc3Sc3ccccc31)CCCC2=O	95574294	TUVANZRTGDFADC-UHFFFAOYSA-N	389.480	4.540	0	1	GJAF	
CN(C[C@H](O)COc1ccc2cc(Br)ccc2c1)C1CCCCC1	96903462	JZXBDYCABDJUSU-IBGZPJMESA-N	392.337	4.607	0	1	GJAF	
CSc1nnc([C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2)o1	103184840	DXHVLLMGOWBDKR-SECBINFHSA-N	381.816	4.911	0	1	GJAF	
CCCOc1ccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OCC)cc1OC	103543960	NVLLHZDTXQDBAE-NRFANRHFSA-N	399.487	4.855	0	1	GJAF	
C/C(=C\C=C\[C@@H](C)CC/C=C(\C)C[C@@H]1OC(=O)C(=O)C1=O)CCCc1ccoc1	140795805	DWUSFZYWJLMUTN-LDKXWHTQSA-N	398.499	4.921	0	1	GJAF	
CCC(=O)[C@@H]1[C@@H](c2ccc3c(C(C)=O)c(OC)ccc3c2)C[C@@H]2CC[C@@H]1N2C	169368315	CRYQFGVERCHAIU-QLBZUPSYSA-N	379.500	4.596	0	1	GJAF	
COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)noc3C)c12	225372733	OLOVSGWWALLYJZ-UHFFFAOYSA-N	389.415	4.663	0	1	GJAF	
CCOC(=O)Cc1ccc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1	587077021	OWLWVDWPYHAHFF-FQEVSTJZSA-N	397.906	4.659	0	1	GJAF	
Cc1ccc2c(ccc3nc([C@H](N)Cc4c[nH]c5cc(Cl)ccc45)[nH]c32)n1	587081156	WJDXXRYLCPNRED-MRXNPFEDSA-N	375.863	4.797	0	1	GJAF	
C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cccc(C(F)(F)F)c4[nH]3)cc2N1	587127096	RMUIKNCQQCCYHI-HQJQHLMTSA-N	389.303	4.753	0	1	GJAF	
Cc1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1	587139969	BVBLOQOCIQRIPR-UHFFFAOYSA-N	399.422	4.617	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(N4CCCCC4)cc1Cl)[C@@H](C2)C3=O	587420142	OQIJLBAWPIPWCV-HTAPYJJXSA-N	383.875	4.828	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1cccs1)([C@@H]1O[C@@H]1c1ccccc1)[C@@H](C2)C3=O	587449215	FVRTWRPBPDSGHO-RAKGIWIYSA-N	390.460	4.540	0	1	GJAF	
CC(C)(C)OC(=O)NC1([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CCCC1	587513379	RZFQTQWLYHJCRN-LJQANCHMSA-N	385.504	4.737	0	1	GJAF	
CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1F	587557187	MITXXINLLNZKFA-DENIHFKCSA-N	380.371	4.633	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2occc2Br)N1	587676515	FBHPQFSWSJXVQC-WPPNPWJKSA-N	389.062	4.567	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc3c2NCCC3)N1	587789296	AYIGUPUXZXAZKS-WYRIXSBYSA-N	375.285	4.570	0	1	GJAF	
CC[C@H](C)[C@@H]1CC(=O)C[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12	587819667	WHCSVHCZQIVOBO-FFGPMFLQSA-N	382.317	4.733	0	1	GJAF	
CCN(CC)c1ncc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)s1	587853161	LBSWDKGITOJVRB-HWPZZCPQSA-N	398.345	4.515	0	1	GJAF	
CC(C)(C)OC(=O)NCCCCCC(=O)n1nc2cc1Oc1ccc(F)cc1-2	587874014	SEQSONMIUKNSBT-UHFFFAOYSA-N	389.427	4.520	0	1	GJAF	
COc1cccc(C2(c3nc4ccc(Br)c(O)c4[nH]3)CCCC2)c1	587932418	XNXRUDJAAWWXSL-UHFFFAOYSA-N	387.277	4.900	0	1	GJAF	
CC(C)c1ccccc1OCCN1CCC(NC(=O)Nc2ccc(F)cc2)CC1	653696908	ZLDLDYKHCCSNNN-UHFFFAOYSA-N	399.510	4.614	0	1	GJAF	
Oc1ccc2c(c1)CCc1ccccc1[C@]21c2ccc(F)cc2C[C@H]2CCCN21	963104656	LYMYQCJTNBDBBZ-QFQXNSOFSA-N	385.482	4.942	0	1	GJAF	
CC1=C[C@H](CNC(=O)C2CCCCC2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1	2356311372	KAFAXUYXGUYVNO-BDTNDASRSA-N	388.596	4.550	0	1	GJAF	
CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H](C(C)=O)[C@@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C	2356481817	ATAITAIVBBHZKI-MNILMEIFSA-N	387.608	4.573	0	1	GJAF	
COc1cc(NC(=O)c2cc3c(C)nc4ccccc4c3o2)cc(OC)c1OC	4901819	ZBUUVLJZBJLQAR-UHFFFAOYSA-N	392.411	4.568	0	3	GJAF	
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](O)C1	26274258	UJWXPHLWGVGIBB-IRXDYDNUSA-N	386.455	4.559	0	1	GJAF	
O=C1CC[C@]2(c3ccc(Cl)cc3)O[C@H](COc3ccc(Cl)cc3)CCN12	27521944	CBJXMCHFMANKMF-AZUAARDMSA-N	392.282	4.637	0	1	GJAF	
COC(=O)c1c(-c2ccccc2)c2cc(OC)ccc2c(=O)n1Cc1ccccc1	29063812	MOLJZOTZCKUQEY-UHFFFAOYSA-N	399.446	4.512	0	1	GJAF	
CC1CCN(C(=O)c2ccc3cc(O[C@@H]4CCN(C(C)C)C4)ccc3c2)CC1	43018798	CGXLVQWDHQILQN-HSZRJFAPSA-N	380.532	4.573	0	1	GJAF	
Cc1cc(CCc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1	44831090	JSZNAPGSRFTCQR-UHFFFAOYSA-N	384.547	4.923	0	1	GJAF	
Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3F)CC2)nc2ncccc21	71317979	KOJZZXZYGJZWMH-UHFFFAOYSA-N	392.400	4.506	0	1	GJAF	
CC(=O)C[C@@H](C)c1ccc(OC2CN(c3cc(C(F)(F)F)cc(C)n3)C2)cc1	96172923	LHUHRTMPYPSFAF-CYBMUJFWSA-N	392.421	4.759	0	1	GJAF	
CC1(C)Oc2cc(C34C[C@@H]5CC(C[C@H](C5)C3)O4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21	101358233	XCXAXZOQRSPIMU-INQRGMJGSA-N	384.516	4.612	0	1	GJAF	
CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(C(F)(F)F)cc1	205429662	WOHSBNVPMJNUCU-UHFFFAOYSA-N	389.377	4.858	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cccc(Br)c2[nH]1	586915855	ITOUCPKARYOWKI-DJJJIMSYSA-N	385.261	4.542	0	1	GJAF	
CC(C)=CCOc1ccc2c(C)c(Cc3nc4cccnc4[nH]3)c(=O)oc2c1C	586918238	MCNAZPDBEPGECD-UHFFFAOYSA-N	389.455	4.617	0	1	GJAF	
CC(=O)Nc1ccc(Cl)c(-c2nc3ccc(Br)c(F)c3[nH]2)c1	587050391	MXSKFJOIXNQMEZ-UHFFFAOYSA-N	382.620	4.743	0	1	GJAF	
COc1ccc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c2n1	587068588	VOKILAAQVOXUPX-UHFFFAOYSA-N	391.818	4.733	0	1	GJAF	
Cc1[nH]c2c(c1C(=O)O)-c1nc3c(C)ccc4c3c(c1CC2)-c1ccccc1C4=O	587095771	AINZYYQUZUQLQO-UHFFFAOYSA-N	394.430	4.855	0	1	GJAF	
Cc1c(F)ccc2nc(/C=C/c3cccc(I)c3)[nH]c12	587184391	RRURWECMFVYKLU-VMPITWQZSA-N	378.188	4.785	0	1	GJAF	
COc1cc2c3c(c1)O[C@](Cc1cccnc1)(c1cccc(Cl)c1)[C@@H](C2)C3=O	587422302	YBKMMIVNPKFUTF-WMZHIEFXSA-N	391.854	4.629	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)Cc2oc(C(=O)O)c(C)c21	587476561	CVPKJLXCZCWJDZ-HSZRJFAPSA-N	398.455	4.777	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(CCC(C)C)c2ccccc21	587489873	WNWDHXZGIWRKQU-XMMPIXPASA-N	393.483	4.598	0	1	GJAF	
COC(=O)C[C@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587497524	BJNPGMCITYSCQP-QFIPXVFZSA-N	384.859	4.643	0	1	GJAF	
O=C1C[C@H](C2CCN(Cc3ccccc3)CC2)Oc2c1ccc1c2CCCC1	587514291	NAEDPBATDBGQGR-XMMPIXPASA-N	375.512	4.811	0	1	GJAF	
O=C1C[C@](CCC2OCCCO2)(c2ccccc2)Oc2c1ccc1c2CCCC1	587536020	QLDZVWHLDUWWGF-RUZDIDTESA-N	392.495	4.969	0	1	GJAF	
CC[C@]1(c2ccnc(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587551416	FDNXFKFCCYUAEI-WIYYLYMNSA-N	381.815	4.708	0	1	GJAF	
Cc1ccc2c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn(C)c2c1	587580012	WPFRQWHXOZUXOW-URXFXBBRSA-N	385.419	4.895	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]nc1C1CCCCC1	587595322	NEEXZSQSCPWWLQ-XXBNENTESA-N	390.439	4.866	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)cccc2N(C)C)N1	587696402	UEKHEKSFOQDGDZ-YPMLDQLKSA-N	397.719	4.931	0	1	GJAF	
Cc1nn(C2CCCC2)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587763951	NMTWCDOHYHUZIF-WLRWDXFRSA-N	392.316	4.832	0	1	GJAF	
CCC[C@@H](C)CN1CCC2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12	587766801	HXWQLVAJTQGJKT-HUUCEWRRSA-N	397.376	4.850	0	1	GJAF	
CC(C)C[C@@]1(c2ccccn2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587772484	NZIRZKDACWLHQL-ORAYPTAESA-N	377.301	4.807	0	1	GJAF	
C[C@H](OC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)c1ccccc1	587812752	SBQLQKCGUKIDTE-IIYDPXPESA-N	378.285	4.941	0	1	GJAF	
CC(=O)c1ccccc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587816107	UMSAWCISGMAYET-JEOXALJRSA-N	376.269	4.589	0	1	GJAF	
CCOC(=O)[C@@]1(c2cc(C)c(C)cc2C)c2c(F)cccc2C[C@H]2CCCN21	963117160	YQFZUDKMRDJPFG-NTKDMRAZSA-N	381.491	4.578	0	1	GJAF	
COc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1ccccc1Cl	1857600034	YTPYPHCIVBDSNT-UMYLGFLZSA-N	388.847	4.636	0	1	GJAF	
COc1cc(C(=O)O[C@H]2C=C(C)[C@H](O)CC=C(C)CCCC2(C)C)ccc1O	2356557492	QPLFPJVRXCJSMX-NQIIRXRSSA-N	388.504	4.780	0	1	GJAF	
CC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@H]1C(C)(C)C(=O)CC[C@@]1(C)O	2356619529	JSAUTOOLCZCTFD-GBXCKJPGSA-N	398.499	4.655	0	1	GJAF	
COc1ccc(-c2c3c(nc4[nH]c(=S)[nH]c(=S)c24)CCCC3)cc1OC	6411765	ILCBMRHTPKAOIZ-UHFFFAOYSA-N	385.514	4.913	0	1	GJAF	
COc1ccc(C2=NN(C3CCCCCCC3)C(=O)[C@H]3CC=CC[C@H]23)cc1OC	26504650	AASKIWUYRYLTIE-PMACEKPBSA-N	396.531	4.945	0	1	GJAF	
O=P(O)(O)C(F)(F)c1cccc(/C=C\c2ccc(Br)cc2)c1	27093898	CSULKIUHKIQYTA-PLNGDYQASA-N	389.132	4.847	0	1	GJAF	
Cc1cc2c(cc1Cl)N(C(=O)Nc1cnc(Oc3cccnc3C)nc1)CC2	29489315	RVJAKPBOJZUTJG-UHFFFAOYSA-N	395.850	4.529	0	1	GJAF	
OC1(c2ccc(Cl)cc2)CCN(Cc2ccc(-c3ccc(F)cc3)[nH]2)CC1	29568698	KBCLXZNRFSYDIG-UHFFFAOYSA-N	384.882	4.958	0	1	GJAF	
CN(c1ccc2nnc(-c3cccc(C(F)(F)F)c3)n2n1)C1CCCCC1	40953872	NWBJDVLBBYJTPX-UHFFFAOYSA-N	375.398	4.579	0	1	GJAF	
CCO[C@@H]1Nc2cc(F)ccc2N1c1ccc(OCCCN2CCCCC2)cc1	40974668	HLQPQPMYUPXRLR-HSZRJFAPSA-N	399.510	4.964	0	1	GJAF	
C[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1cccc2ncoc12	43073098	FYZBYSDIUUVVLP-LSDHHAIUSA-N	386.542	4.699	0	1	GJAF	
Cc1cc2c(cc1Cl)N(C(=O)Nc1cc(F)cc(-c3cncnc3)c1)CC2	45334915	AQQPLAOAQDSJSB-UHFFFAOYSA-N	382.826	4.839	0	1	GJAF	
O=c1c2cc(F)c(NCc3ccccc3)c(F)c2n(C2CC2)c2snc(O)c12	63298591	GQHSVFWCNBWKGM-UHFFFAOYSA-N	399.422	4.542	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(CN)cc2)n1	64513954	QPSGMYVAAPQTEC-UHFFFAOYSA-N	397.910	4.926	0	1	GJAF	
CCN(CC)c1ccc2c(c1)Oc1nc(C)[nH]c(=O)c1[C@H]2c1ccc(Cl)cc1	66074268	HFSJXYQVSQCDPJ-IBGZPJMESA-N	395.890	4.864	0	1	GJAF	
O=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(F)cc1	72108215	OXDAHGHESMCUFV-UHFFFAOYSA-N	391.490	4.875	0	1	GJAF	
C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(NC2CCCC2)nc1-c1ccc(F)cc1	82136245	UROWIWUEDXGXIQ-FOIQADDNSA-N	396.510	4.946	0	1	GJAF	
COc1cc(Nc2c(OC)cccc2C(=O)O)ccc1OCc1ccccc1	84709794	BRVNAOODGFBRQB-UHFFFAOYSA-N	379.412	4.725	0	1	GJAF	
COc1ccc([C@H]2O[C@@H](c3cc(OC)c(OC)cc3O)[C@H](C)[C@H]2C)cc1OC	86043392	AGRZSSOUGCONJZ-NXKKQUBOSA-N	388.460	4.511	0	1	GJAF	
COc1ccc(CNC(=O)c2ccc(Oc3ccc(C)cc3)cc2)cc1OC	103182193	PLFSCWRAOACYRM-UHFFFAOYSA-N	377.440	4.735	0	1	GJAF	
CCOC(=O)[C@H](c1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12	115654685	AYNDWTZJYBGAPE-HXUWFJFHSA-N	391.858	4.745	0	1	GJAF	
OC[C@H](NCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1F)C1CCCCC1	204413003	ZRKZQERLUHWIKW-FQEVSTJZSA-N	396.428	4.937	0	1	GJAF	
Cc1cc(C)c(CNC(=O)c2cn([C@@H](C)c3ccccc3)c3ccccc23)c(O)n1	474608607	MTMSPAATZWERCP-SFHVURJKSA-N	399.494	4.898	0	1	GJAF	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(Sc3ccccc3)cc2[nH]1	586961356	HRHONJTVFKVZCJ-NSHDSACASA-N	395.513	4.645	0	1	GJAF	
COc1cncc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12	587159662	SAWQJARBEYEQBQ-IBGZPJMESA-N	383.810	4.927	0	1	GJAF	
C[C@@]1(c2ccc(O)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331939	KOFIYLJGMFNZBQ-UNMCSNQZSA-N	382.362	4.650	0	1	GJAF	
COc1ccc([C@@]2(Cc3ccc(F)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587386245	XAURQLMOKUPULW-XMMPIXPASA-N	391.442	4.828	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(NC(=O)OC(C)(C)C)cc1)O2	587390599	ODLJETXAZFRIIA-QFIPXVFZSA-N	382.460	4.805	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(-c3ccc(C(=O)O)cc3)cc1)O2	587406368	GNJAVPWUDDPOSO-XMMPIXPASA-N	387.435	4.823	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C[C@H]1CCCO1)(c1cccc(OC)c1)CC2=O	587494171	XPYMFDHJIAYWFZ-KOSHJBKYSA-N	396.483	4.783	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C[C@@H]1CCCO1)(c1cccc(OC)c1)CC2=O	587494173	XPYMFDHJIAYWFZ-UUOWRZLLSA-N	396.483	4.783	0	1	GJAF	
O=C(O)CCC[C@@]1(c2ccc(Cl)cn2)CC(=O)c2ccc3c(c2O1)CCCC3	587498659	JNGJYZCULFUMMO-QFIPXVFZSA-N	399.874	4.729	0	1	GJAF	
CC[C@@]1(c2ccc(OC(=O)OC)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587527563	WWCANTXWFFYMPV-QHCPKHFHSA-N	380.440	4.981	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(COc3ccc(C(C)(C)CC)cc3)[nH]c2c1	587564297	HZBKDKBWCRBLTM-UHFFFAOYSA-N	380.488	4.935	0	1	GJAF	
CC(C)CO[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1(C)C	587599789	HLNRUNCYRWICKP-PWHSHALESA-N	382.456	4.564	0	1	GJAF	
CCOc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F	587724194	FSWUKHRQCLAPJU-WLRWDXFRSA-N	396.275	4.924	0	1	GJAF	
COc1ccc(F)cc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587731907	LZLOFLVXCLWYMO-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnc(-c3ccccc3)n2)N1	587774691	NWVYHRDLRLDWEY-CWTRNNRKSA-N	398.279	4.669	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3c(c2)CCCN3)N1	587793770	LCCNQHFOBSGKDX-FKIZINRSSA-N	389.312	4.744	0	1	GJAF	
COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)cc1C	587810902	YICFIHVFZWGTNU-WLRWDXFRSA-N	394.284	4.537	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=S)Nc1cc(C)ccc1OC	587871735	AQUFWPZZWQFHQG-UHFFFAOYSA-N	385.464	4.650	0	1	GJAF	
CS(=O)(=O)Nc1ccc(-c2csc(C34CC5CC(CC(C5)C3)C4)n2)cc1	587924180	KIYXBDJORFQTGX-UHFFFAOYSA-N	388.558	4.649	0	1	GJAF	
Cc1noc(C)c1-c1cc(COc2ccc(CCC(=O)O)c(F)c2)ccc1F	653842836	INALJTKHECMMJF-UHFFFAOYSA-N	387.382	4.833	0	1	GJAF	
Cc1ccc(C[C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(C)c1	963177368	IKOKRCWKIVYNKT-QZTJIDSGSA-N	397.824	4.858	0	1	GJAF	
CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccccc3C(=O)O)cc12	1772634411	AGAPWPNWMDAGOA-UHFFFAOYSA-N	389.382	4.964	0	1	GJAF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccoc3)c2)[nH]1	1857600585	RTTHMHMOGKYWMX-UHFFFAOYSA-N	394.431	4.845	0	1	GJAF	
CC(C)(C)OC(=O)N1CCN([C@H]2Cc3ccccc3Sc3ccccc32)CC1	1857609784	CMKCRUUJLWXUIL-IBGZPJMESA-N	396.556	4.988	0	1	GJAF	
C[C@]12CCC3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CCC21OCCO1)OCCO3	2356673411	MNFVYVHTLBDTIR-LEKSSAKUSA-N	376.537	4.515	0	1	GJAF	
Cc1nc(NC(=O)c2ccc(F)cc2)sc1C(=O)Nc1ccc2c(c1)CCC2	1379093	AOVUGFYXLDXERK-UHFFFAOYSA-N	395.459	4.584	0	3	GJAF	aggregator
CN(C)C(=O)c1ccc2c(c1)[C@@H](NCc1ccccc1)CC1(CCCCC1)O2	4665238	FHMYFFCSKQLAAC-NRFANRHFSA-N	378.516	4.705	0	1	GJAF	
Cn1cc(C2=C(c3cccc(Oc4ccccc4)c3)C(=O)NC2=O)c2ccccc21	13447857	OZFYUTLSPUDXNO-UHFFFAOYSA-N	394.430	4.538	0	1	GJAF	
Cc1ccccc1-c1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1	14978307	WQLJXSFBPQWKGQ-UHFFFAOYSA-N	390.508	4.664	0	1	GJAF	
CN(CCC(=O)O)CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1	26165215	VHOCQZQQMCXWHY-GOSISDBHSA-N	381.394	4.622	0	1	GJAF	
Cc1cc(OCC(=O)O)cc(C)c1[C@@H](CCCO)c1ccc(O)c(C(C)C)c1	26720166	SVJQDINBHUREMO-IBGZPJMESA-N	386.488	4.500	0	1	GJAF	
O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(F)cc3c(=O)c21	27087458	MTAUAWKHMHWPLS-NSHDSACASA-N	375.321	4.599	0	1	GJAF	
O=C(Nc1ccccc1F)NC1C[C@@H]2CCC[C@H](C1)N2CCc1ccccc1	39981450	CNBWMIFRUUSPSX-IHWFROFDSA-N	381.495	4.575	0	1	GJAF	
CCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)N[C@@H](CO)C(=O)O	40973497	BKRDQIYHSUYVRL-BWOYWMHXSA-N	391.552	4.694	0	1	GJAF	
CC(C)Oc1cccc([C@@H]2c3[nH]c4ccc(Cl)cc4c3CCN2CCN)c1	49803693	MSLQGLFYYFSOHT-JOCHJYFZSA-N	383.923	4.515	0	1	GJAF	
COc1ccc(C(=O)CSc2nc(O)c(C)c(CC3CCCCC3)n2)cc1	66102781	FBTMUHHSXVOLES-UHFFFAOYSA-N	386.517	4.597	0	1	GJAF	
CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(C)CC1	146505916	LYWYGIOUJQXFNS-UHFFFAOYSA-N	391.441	4.835	0	1	GJAF	
COc1ccc(-c2n[nH]c3ncc(-c4cc(Br)ccc4N)cc23)cc1	169322489	LKTMTLTYBALDOE-UHFFFAOYSA-N	395.260	4.645	0	1	GJAF	
Cc1cnc(Cl)nc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331271	PHDRZOCLWNHAKA-LAUBAEHRSA-N	398.821	4.557	0	1	GJAF	
CCO[C@@H]1C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C12CCC2	587350001	CZUZWLVYOLFULL-VIZSFHNOSA-N	382.431	4.608	0	1	GJAF	
Cc1ccc(-c2nc3ncccn3c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)c1	587393340	GIWPZKMWEVEYRU-FQEVSTJZSA-N	398.466	4.610	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCCC(=O)O)(c1ccc(C(C)(C)C)cc1)O2	587409914	XWHSRYBYTJBUCW-DEOSSOPVSA-N	395.499	4.990	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CC)(Cc1ccc(OC)c(OC)c1)CC2=O	587485056	YHAHRXHXFFHECX-HSZRJFAPSA-N	384.472	4.719	0	1	GJAF	
COc1ccc([C@]2(C[C@@H](C)C(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587521819	CTJZQBMYOJATSQ-MYYSRTQBSA-N	394.467	4.546	0	1	GJAF	
CC(=O)n1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21	587575666	GFBLSOSSBWLHNP-QPPBQGQZSA-N	399.402	4.710	0	1	GJAF	
Cc1cccc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	587577699	OLSUIOKJVWGWCE-URXFXBBRSA-N	398.418	4.589	0	1	GJAF	
COc1ccc2nccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1	587587558	OKKKEOONEOTBFR-QPPBQGQZSA-N	399.402	4.652	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)cc2)N1	587677089	GJXMMXLUOIZJCV-XXFAHNHDSA-N	399.101	4.974	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC=C2Br)N1	587685551	UHDUQCFQQWBYCP-RFAUZJTJSA-N	389.106	4.780	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)cc3c2OCC3)N1	587698358	NYNLVBFNEJMWOB-HUTHGQBESA-N	396.687	4.800	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587755533	HQESEAYDYVUYJX-MGNBDDOMSA-N	380.305	4.606	0	1	GJAF	
COc1cc(C)ccc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587805717	HIHGUOUPCFEDEU-CWTRNNRKSA-N	378.285	4.703	0	1	GJAF	
CCc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587809245	RZFUURZHFZRCMD-NSPYISDASA-N	378.285	4.783	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(c2)CCCO3)N1	587834960	NLUUDBHBOKCLKD-JEOXALJRSA-N	376.269	4.537	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=S)Nc1cccc(Cl)c1	587871836	DCKZHVZQXDSQOR-UHFFFAOYSA-N	375.856	4.986	0	1	GJAF	
COCCCN1CCc2ccc(OC)cc2[C@@H]1c1ccc2sc(C)nc2c1	961325051	OWUXXVXSBUSRSX-QFIPXVFZSA-N	382.529	4.597	0	1	GJAF	
C[C@H]1C[C@@]2(CN1Cc1ccccc1)c1ccsc1CCN2Cc1cccnc1	962996215	OFLPMJNBGJZBOY-YADARESESA-N	389.568	4.691	0	1	GJAF	
COc1ccc([C@@]2(C)NCCc3c(OC)ccc(Cl)c32)cc1Br	963268940	BMYJYYRBYUXERN-GOSISDBHSA-N	396.712	4.529	0	1	GJAF	
OCC[C@@H](NCc1nc2cccc(OCC3CCCCC3)c2[nH]1)c1ccccc1	1857587071	GSIWRAFOEAVFHN-HXUWFJFHSA-N	393.531	4.735	0	1	GJAF	
COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccc(Cl)cc1)CC2	1857762511	XZOQUDHFZNEBST-UHFFFAOYSA-N	385.891	4.869	0	1	GJAF	
O=C1O[C@H](Cn2cnc(-c3ccccc3)c2)CC1(c1ccccc1)c1ccccc1	13651135	YBOLLTVDTHERFR-QHCPKHFHSA-N	394.474	4.852	0	1	GJAF	
Cc1cc(C)c(NC(=O)c2sc(NC(=O)c3ccsc3)nc2C)c(C)c1	14952064	ZQOGVDDCKJSIMQ-UHFFFAOYSA-N	385.514	4.943	0	1	GJAF	
CCC(=O)OCC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2	15165016	KBCINXKGMHTLEL-LMDOGRNLSA-N	392.536	4.885	0	1	GJAF	biogenic
C[C@@H]1CN(c2ncccc2Cl)CCN1c1nc2ccc(C(C)(C)C)cc2[nH]1	28346883	ABWOTHSYSVRTCD-CQSZACIVSA-N	383.927	4.624	0	1	GJAF	
C[C@H]1CN(c2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)C[C@H](C)N1	53244037	USXVDGJVBMSMLM-IRXDYDNUSA-N	384.483	4.743	0	1	GJAF	
Cn1cc([C@H](C(=O)c2ccccc2)[C@H]2C(=O)Nc3ccccc32)c2ccccc21	73138677	MEJJUXBGNDCWPO-GOTSBHOMSA-N	380.447	4.881	0	1	GJAF	
CCCCCCOc1ccc(-c2nc(C(=O)OC[C@H]3CCCN3C)co2)cc1	82074996	UMIAZNYPZGMISN-GOSISDBHSA-N	386.492	4.552	0	1	GJAF	
CSc1cccc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3)C2)c1	96272130	GWOYPRVQVUHBBV-HNNXBMFYSA-N	388.920	4.553	0	1	GJAF	
CN(C(=O)c1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)c1ccccc1	144696287	LKVZZJLKLJLVCK-OAQYLSRUSA-N	383.369	4.742	0	1	GJAF	
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1nc2cc[nH]c2cc1Cl	147088946	UEKXGVNKFSFQPH-JTQLQIEISA-N	394.870	4.524	0	1	GJAF	
CCOc1c2c(c(OCC)c3ccccc13)CN(c1ccc(CC(=O)O)cc1)C2	147682528	BJIFWRCDSZFABA-UHFFFAOYSA-N	391.467	4.785	0	1	GJAF	
Brc1cccc(Cc2ncccc2OCCCc2ccncc2)c1	169327088	UZRMTTXAHWCIJH-UHFFFAOYSA-N	383.289	4.842	0	1	GJAF	
CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1cc(-c2ccccc2)nc2ccc(O)cc12	299853649	NVMFQSHOCWEUNH-SZPNCKNLSA-N	388.511	4.761	0	1	GJAF	
COc1nccc2nc(-c3cc(Br)ccc3OCCC(C)C)[nH]c12	586982131	RFBPPEUJGGFBNS-UHFFFAOYSA-N	390.281	4.821	0	1	GJAF	
COc1ccc2nc(-c3nc4c(Br)cc(F)cc4[nH]3)sc2c1	587035944	XQVVJSJNUFDARI-UHFFFAOYSA-N	378.226	4.750	0	1	GJAF	
Cc1cc(Br)cc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12	587042381	SUXTXFQYUINDTI-JKSUJKDBSA-N	388.334	4.580	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C(F)(F)C1	587132158	LLLVAOCCWXXGND-SNVBAGLBSA-N	391.340	4.551	0	1	GJAF	
Fc1ccc(-c2ccccc2-c2nc3nc(Br)c[nH]c-3n2)cc1F	587145535	MBUBHGLYRAZFBC-UHFFFAOYSA-N	387.187	4.679	0	1	GJAF	
COc1cc(F)ccc1-c1cccc(Cc2nc3ccc([C@H](N)N=O)cc3[nH]2)c1	587159201	MPWAUGBBYARFEB-JOCHJYFZSA-N	390.418	4.692	0	1	GJAF	
Nc1c(-c2nc3cc(Br)c(F)c(F)c3[nH]2)cnc2c(F)cccc12	587175885	CCCKANVQLUIUPQ-UHFFFAOYSA-N	393.166	4.540	0	1	GJAF	
CC(C)c1ccc(CC(=O)c2c(CO)oc3cc(Br)cnc23)cc1	587273688	NTEOZQUPJWHWLX-UHFFFAOYSA-N	388.261	4.631	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(C=C(c4ccccc4)Oc4ccccc41)[C@@H](C2)C3=O	587449489	BQZCGJNKSAEMDZ-DFBJGRDBSA-N	382.415	4.772	0	1	GJAF	
CCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(O)c1	587596355	NYGYCWFVVNAPSD-OFNKIYASSA-N	392.407	4.590	0	1	GJAF	
CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(CC)c1O	587610620	QVSDFEROPXAUBS-RDPSFJRHSA-N	390.435	4.926	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CSCc1ccccc1	587613633	OIIYHYLWSTXUGP-WOJBJXKFSA-N	378.449	4.656	0	1	GJAF	
COc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2NC(=O)CCC(=O)O)cc1	587627446	WRXJHYMJLJEKKO-UHFFFAOYSA-N	386.835	4.609	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)c(F)c(F)c2F)N1	587714485	AAHQDZFKPSGEAX-MUCOVADDSA-N	392.165	4.768	0	1	GJAF	
Cc1cccnc1[C@@]1(C(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21	587771455	LSTJQMGUQURJGV-YJYMSZOUSA-N	377.301	4.725	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3cnccn3)c2)N1	587773440	ILUQZAFTSBHOFO-YUNKPMOVSA-N	398.279	4.669	0	1	GJAF	
COc1cc2nc(-c3ccc(-c4ccc(OC)c(OC)c4)cc3O)[nH]c2cc1F	587926445	HJQXKBPHLIHOBL-UHFFFAOYSA-N	394.402	4.767	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc([C@H](C)Oc3ccc4ccccc4c3)[nH]c2c1	587953844	UREQTZCGFBSNHJ-AWEZNQCLSA-N	380.469	4.650	0	1	GJAF	
O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2csc3ccccc23)N1	962699343	ISGCOLKXJXLQIL-WBVHZDCISA-N	395.377	4.748	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@]3(C)c1ccc(F)c(C(F)(F)F)c1	963051512	YRKWYCGBMWVZSK-HXUWFJFHSA-N	390.380	4.811	0	1	GJAF	
c1ccc(CNc2nc(NCCOc3ccccc3)c3sccc3n2)cc1	61903801	DHOGMRKVEMNTCR-UHFFFAOYSA-N	376.485	4.794	0	3	GJAF	
C[C@H]1CC(C)(C)C[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O	13444384	QAFICSIYHGIBDO-VOJFVSQTSA-N	396.466	4.562	0	1	GJAF	
CN(C)c1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OC3)cc1	13687347	DCWLKWWPUARHCK-DEOSSOPVSA-N	387.435	4.601	0	1	GJAF	
COC(=O)c1ccc(-c2cnc([C@H](O)CCCCCCc3ccccc3)o2)nc1	40576616	QZXVGVWFTKLSNC-HXUWFJFHSA-N	394.471	4.750	0	1	GJAF	
NC(=S)N1N=C(c2ccccc2)C[C@H]1c1ccc(OCc2ccccc2)cc1	43011239	ONMCDASJZZFFJT-QFIPXVFZSA-N	387.508	4.660	0	1	GJAF	
CN(C)CCCOc1ccc(-c2nnc3ccc(-c4ccc(F)cc4)cn23)cc1	82082559	OMGXRDPFFZMDBU-UHFFFAOYSA-N	390.462	4.533	0	1	GJAF	
CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccccc1I	95561301	DGNNZDCVHAUCEY-HOTGVXAUSA-N	381.301	4.715	0	1	GJAF	
CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1Nc1cccc(Cl)c1	103277247	JAZYDKWQZUIRFF-UHFFFAOYSA-N	392.846	4.994	0	1	GJAF	
O=C1[C@H]([C@H](O)c2cccc(Oc3ccccc3)c2)CCCN1Cc1ccccc1	103282677	DSEZNUXTYXMFTI-BJKOFHAPSA-N	387.479	4.951	0	1	GJAF	
C[C@@H]1CC[C@@H]2c3c([nH]c4ccccc34)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2C1	105481317	ZTXBFFRIMLSCDV-CEFYOGRMSA-N	384.479	4.975	0	1	GJAF	
C[C@]12CC[C@@H]3[C@H](CN=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	169713784	HYQXMFPZHBOKAQ-YBEUTXPYSA-N	392.543	4.898	0	1	GJAF	
C1=CN2C=CC1=NCc1ccc(cc1)CN=C1C=CN(C=C1)Cc1cccc(c1)C2	377809604	UABWVCFLLWPJCE-UHFFFAOYSA-N	392.506	4.968	0	1	GJAF	
Cc1oc2c(c1-c1nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]1)C(=O)CCC2	586904082	QPTDCIMUGBZGRW-UHFFFAOYSA-N	385.292	4.699	0	1	GJAF	
O=[S@](Cc1nc2c(Cl)ccnc2[nH]1)C(c1ccccc1)c1ccccc1	586960379	PHZSBRRAWHCWLR-AREMUKBSSA-N	381.888	4.650	0	1	GJAF	
CCCCCCc1c(C(=O)O)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586991041	QIBYPQZGXVZSSI-UHFFFAOYSA-N	375.424	4.973	0	1	GJAF	
O=C(O)c1ccc(F)c(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCO5)c(F)c2)c1	587138215	CFQGRWOSLSPRLI-UHFFFAOYSA-N	394.333	4.602	0	1	GJAF	
Cc1cc(-c2nc3cc(CCO)ccc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1	587144289	HTLHVIWYHDPMNL-UHFFFAOYSA-N	390.414	4.577	0	1	GJAF	
C[C@]1(c2ccc(Cl)nc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331779	PRQPINIYTWKUCD-PZJWPPBQSA-N	383.806	4.854	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccccc1Br)CC2=O	587456139	LBHSPMJXQLTGQC-LJQANCHMSA-N	375.262	4.988	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)c(OC)c(OC)c1)CC2=O	587462290	XHIXQTOGRCWRFW-KRWDZBQOSA-N	376.836	4.722	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCC[C@@H]1N1C[C@@H](C)C[C@@H](C)C1)CC2=O	587474610	GKKDBLFZDFYLNS-FYSHCQJKSA-N	385.548	4.969	0	1	GJAF	
Cn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccc(F)cc2)n1	587508484	PRFFQQCJLBVNQX-NRFANRHFSA-N	376.431	4.812	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2[nH]nc(Cl)c2c1	587551986	LZIQIKHEHOSPIW-YLJYHZDGSA-N	392.798	4.625	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(Cc1ccccc1)C(F)F	587552709	BPIUCLKGFDAOEB-PGRDOPGGSA-N	382.362	4.600	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-n2cccc2)cc1	587574578	BQMLWBKWKQRLRW-XUZZJYLKSA-N	383.403	4.886	0	1	GJAF	
Cc1ncc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1-c1ccccc1	587579315	UODMSBJMMPWLGZ-XUZZJYLKSA-N	398.418	4.589	0	1	GJAF	
COc1ccc2c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c2c1	587591352	VKMXIMQRBJTHNW-REWPJTCUSA-N	387.391	4.585	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]nc1-c1cccs1	587614135	RFPPUEAHEBRXMK-UTKZUKDTSA-N	390.420	4.547	0	1	GJAF	
O=C(c1c(-c2ccccc2)[nH]c2c1c(Br)cc1n[nH]cc12)C(F)F	587622490	NZKBPQXCTCCHJV-UHFFFAOYSA-N	390.187	4.922	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3c(F)cccc3[nH]2)N1	587736686	BKFRPYYHHOYVLT-NIVTXAMTSA-N	377.232	4.832	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@@H]2[C@@H]2CCCN2C)N1	587763521	ZTRKRVBGCVIMNY-NIJZUDBWSA-N	395.360	4.602	0	1	GJAF	
COc1ccc(C)cc1C(=O)CCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1	587788129	WVKJMVUNYSNOHP-UHFFFAOYSA-N	398.462	4.926	0	1	GJAF	
CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C	587800665	HJVZFZPXVLJEQK-HXPMCKFVSA-N	378.285	4.919	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C[C@](C)(O)C2CCCCC2)N1	587824554	CFGRYXWHOCRBHM-GFJSAUFNSA-N	384.333	4.885	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(c2)CC(C)(C)O3)N1	587831133	GUYNLOLESHHGEG-WLRWDXFRSA-N	390.296	4.925	0	1	GJAF	
COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1S	587842908	HEFHZPVHGXQSSQ-XLFHBGCDSA-N	382.298	4.509	0	1	GJAF	
Cc1cc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)c2c(C)nn(C(C)C)c2n1	587876737	XNUAJCXVHSYNSR-UHFFFAOYSA-N	391.406	4.426	0	1	GJAF	
Cc1ncc(-n2c(O)cc(-c3ccc(C(C)C)cc3)c2O)nc1Br	587939536	GCHOZHAQWCBTNO-UHFFFAOYSA-N	388.265	4.540	0	1	GJAF	
CCO[C@H]1C[C@@]2(NC3(CC3)Cc3ccc(Br)cc32)C12CCCC2	961325823	QCFXMWNSIIKGSH-PXNSSMCTSA-N	376.338	4.692	0	1	GJAF	
CN1CCc2cn(C)nc2[C@@]1(C)c1ccc(Oc2ccc(F)cc2)cc1Cl	963954835	LZHKAMJVJNSYIQ-OAQYLSRUSA-N	385.870	4.756	0	1	GJAF	
C[C@H]1c2ccccc2N(CCOC(C)(C)C)C[C@@H](C)N1C(=O)Nc1cccnc1	1772650054	LRHFNYNDZQNRCS-MSOLQXFVSA-N	396.535	4.700	0	1	GJAF	
O=C(Nc1cccc(-c2ccc3c(O)ncnc3c2)c1)Nc1ccc(F)c(F)c1	1857630467	FICBCKOSWMLHMT-UHFFFAOYSA-N	392.365	4.925	0	1	GJAF	
COC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(-c3ccc(OC)nc3)cc12	15934069	MAIZWLNCBUELLA-UHFFFAOYSA-N	389.407	4.966	0	3	GJAF	
CCc1c(C)nc(OC)c(NC(=O)C(C)(C)C)c1[C@@](C)(O)c1cc(C)cc(C)c1	5847257	SPNJGNNPWDQKEI-DEOSSOPVSA-N	398.547	4.818	0	1	GJAF	
O[C@@]12CCCC[C@H]1[C@@H](c1ccc3c(c1)OCO3)N(Cc1ccccc1Cl)CC2	13139799	DHAIHTADTTVAFV-CDNPAEQRSA-N	399.918	4.937	0	1	GJAF	
CCCCCn1cc(C(=O)NCCCc2ccccc2)c(=O)c2ccccc21	13678313	BELGMDQKIRKVME-UHFFFAOYSA-N	376.500	4.554	0	1	GJAF	
CC(C)N1C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)c2cc3c(cc21)OCO3	39290290	RLLGMFGHJILQRE-QGZVFWFLSA-N	379.243	4.750	0	1	GJAF	
Fc1cc(Cl)ccc1CNC1CCN(C2C3CC4CC(C3)CC2C4)CC1	40892565	SPYCOXXWISSDNI-UHFFFAOYSA-N	376.947	4.858	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccc(F)cc2)n1	82140226	RDXSOENECFFVSV-HNNXBMFYSA-N	384.499	4.898	0	1	GJAF	
O=C(C1CCCC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C4=CCCCC4)cc3[C@@H]21	95604658	MBOUMWGNLQBXQR-WTIAFYNJSA-N	380.532	4.510	0	1	GJAF	
C[C@@H](NC(=O)[C@@]1(C)C(C)(C)C1(Cl)Cl)c1ccc(Br)cc1	103197156	BFRUUUGVRHNQRR-OTYXRUKQSA-N	379.125	4.846	0	1	GJAF	
CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccn2)C2=C(O)CCCC2=N1	104006994	WQJOFAAKBFLHNF-NRFANRHFSA-N	377.419	4.668	0	1	GJAF	
CC(C)Oc1cc(C(=O)Nc2ccc(C(=O)O)cc2)cc(Cl)c1OC(C)C	116230341	GISHBPXVPBXZQK-UHFFFAOYSA-N	391.851	4.865	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(-c3cc(F)c(C)cc3Br)[nH]c2c1	587137583	BVEYSWNGWKKXJV-UHFFFAOYSA-N	391.240	4.546	0	1	GJAF	
COc1cc(-c2nc3c(C)nc(C)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587144095	PFTDVEKMMGKLQH-UHFFFAOYSA-N	391.402	4.755	0	1	GJAF	
O=C(N[C@H](c1ccccc1)c1nc2cnc3ccccc3c2[nH]1)c1ccccc1	587222927	LTTRMURIGRBURZ-OAQYLSRUSA-N	378.435	4.631	0	1	GJAF	
CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccc(Cl)nc3[nH]2)c(C2CC2)n1	587229941	MXSDZYUWSVABNI-UHFFFAOYSA-N	399.882	4.575	0	1	GJAF	
C[C@]1(c2ccc(C(=O)O)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587378522	VZQZYWRUHOAVAX-GHTZIAJQSA-N	398.411	4.565	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(COc3ccc4c(c3)CCC4)o1)O2	587407261	BKSARTPJADOSKD-QHCPKHFHSA-N	389.451	4.944	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](CCc1cc(F)c(OC)c(F)c1)CC2=O	587468434	XHSWTMQUVHEZJB-CYBMUJFWSA-N	376.399	4.598	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1c(C)nn(C)c1C)CC2=O	587477916	VVNQKUIBTONKAD-DEOSSOPVSA-N	390.483	4.604	0	1	GJAF	
Cc1nn(-c2ccccn2)c(Cl)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587499644	MBOWOFOECKQVMX-GOSISDBHSA-N	393.874	4.814	0	1	GJAF	
Cc1cc(C)cc(NC(=O)C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587510099	FHOKJWDUXIJQBR-XMMPIXPASA-N	377.484	4.935	0	1	GJAF	
CCOC(=O)c1[nH]c2c(c1C)[C@]1(CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587527976	VNSZCHLXXCWSPM-DEOSSOPVSA-N	393.483	4.576	0	1	GJAF	
Brc1cc2n[nH]cc2c2[nH]c(-c3ccccc3)c(-c3ccncn3)c12	587623440	HAJSZNCCPQQEJW-UHFFFAOYSA-N	390.244	4.931	0	1	GJAF	
COC(=O)C(=O)c1c(-c2cccc(OC(F)F)c2)[nH]c2cc(Cl)c(F)cc12	587629458	QTTDXAVXIHPBKO-UHFFFAOYSA-N	397.736	4.585	0	1	GJAF	
CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Br)cc3)c(C3CC3)c2c1	587648617	COSGPBMIFKRLOZ-UHFFFAOYSA-N	390.302	4.878	0	1	GJAF	
CCc1cc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cs1	587662226	YCXKAGGLMRFCTQ-UHFFFAOYSA-N	378.428	4.515	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3cc(F)ccc3n2)N1	587728281	FFQBGOWJAYHBCM-DGIBIBHMSA-N	389.243	4.899	0	1	GJAF	
CCOc1ccccc1OCc1nc2cc(Br)c(C)c(C)c2[nH]1	587780245	PPFBWFPEEYIKRM-UHFFFAOYSA-N	375.266	4.920	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3c(c2)CCCN3)N1	587789209	ALRHZGXZBIWZET-FKIZINRSSA-N	389.312	4.744	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587811121	VJDHORAZVNVYME-BUXKBTBVSA-N	378.285	4.837	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CO[C@H](C)c2ccccc2)N1	587812753	SBQLQKCGUKIDTE-OGHNNQOOSA-N	378.285	4.941	0	1	GJAF	
Cc1ccc(-c2cc(O)n(CC3CCN(Cc4ccc(F)cc4)CC3)c2O)cc1	587947072	RMWGKWQASFBZPL-UHFFFAOYSA-N	394.490	4.926	0	1	GJAF	
CCc1ccc(C(=O)CCc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1	587956042	ROTPKTLOPPHPNJ-UHFFFAOYSA-N	397.347	4.990	0	1	GJAF	
CCCCOc1cc2nc(C[C@H]3CCC(=O)[C@@H]3C)[nH]c2cc1Br	587963754	SDULKZPEOOLUFO-VXGBXAGGSA-N	379.298	4.662	0	1	GJAF	
FC(F)(F)c1cccc2c1[C@]1(CCCc3ccccc31)NCC21CCOCC1	962959037	PIOPTPXRBVKIQK-JOCHJYFZSA-N	387.445	4.937	0	1	GJAF	
CCCCCC1(C(C)=O)CCC2(CC1)NC[C@@H]1CC(=O)N(C)c3cccc2c31	963015838	BIDWKYLJVFAONV-BIOCXDLKSA-N	382.548	4.665	0	1	GJAF	
COc1ccc(CN2CCC(F)(F)[C@@H](CCc3ccccc3)C2)cc1OC	1772621664	KECQPWYOWBZQBB-IBGZPJMESA-N	375.459	4.794	0	1	GJAF	
Cc1nc2ccc(-c3ccc(CN4CCCC4)cc3)cc2n1C[C@H]1CCCO1	1772648010	WBLHVRHAAPIFKV-JOCHJYFZSA-N	375.516	4.787	0	1	GJAF	
c1ccc(COc2cccc3c2C[C@@H]2c4cc5c(cc4CCN2C3)OCO5)cc1	1857534526	WFKPNKOTCAMQAK-JOCHJYFZSA-N	385.463	4.650	0	1	GJAF	
Cc1nn(-c2ccccn2)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(Cl)c2)C1	8623864	BVLFHYZOIJXDBJ-UYAOXDASSA-N	378.907	4.739	0	1	GJAF	biogenic
CCOC(=O)/C=C(\C)c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1	13535191	KNKTVUFYEBQQAX-WYMLVPIESA-N	389.455	4.586	0	1	GJAF	
CN(CCCC(=O)c1ccc(F)cc1)CCC[C@@H](O)c1ccc(Cl)cc1	13558991	HPSLEKSJWPSKRT-HXUWFJFHSA-N	377.887	4.888	0	1	GJAF	
COc1ccc([C@@H](F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1	40395579	SNZRUAABGYAKBS-YSIASYRMSA-N	396.428	4.851	0	1	GJAF	
NC(=O)c1sc2nc3c(c(-c4ccc(Cl)cc4)c2c1N)CCCCCC3	49068935	VQAYSHMJHBHTFK-UHFFFAOYSA-N	385.920	4.957	0	1	GJAF	
Cc1ccc(-c2cc(=O)[nH]nc2-c2cc(-c3ccccc3)sc2C(=O)O)cc1	58494619	BFIWNUBQXKZSIX-UHFFFAOYSA-N	388.448	4.839	0	1	GJAF	
C[C@@H](NC(=O)Cc1ccc(C2CC2)cc1)c1ccc(OCc2ccccc2)cn1	66078968	WEDRCRAFXXEUCP-GOSISDBHSA-N	386.495	4.958	0	1	GJAF	
COc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cccnc1	205914472	XMBFNKKQYIJICB-UHFFFAOYSA-N	388.345	4.908	0	1	GJAF	
COc1ccc(OC)c(-c2cnc3snc(NC(=O)C4CCCCC4)c3c2)c1	299819824	FXBBXVACWQTGEM-UHFFFAOYSA-N	397.500	4.894	0	1	GJAF	
Cc1cn(Cc2ccc(O)c(C(C)C)c2)c2c(Cl)cc(OCC(=O)O)cc12	299858726	STVZWNXXTLIUCO-UHFFFAOYSA-N	387.863	4.944	0	1	GJAF	
COC(=O)c1cc2nc([C@@H]3C[C@@H](C)CCO3)[nH]c2c(F)c1Nc1ccccc1	586916734	CQUSUEHYSSHGKX-LRDDRELGSA-N	383.423	4.720	0	1	GJAF	
Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)c1C	586946675	BZKUHLDHZXZCFM-UHFFFAOYSA-N	395.459	4.787	0	1	GJAF	
Nc1ccnc2[nH]c(/C=C/c3ccc(-c4ccc(Br)cc4)o3)nc12	586998963	UKGOOKUKELOIDO-SOFGYWHQSA-N	381.233	4.733	0	1	GJAF	
Cc1nccc2[nH]c(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)nc12	587070906	IOMALUKIXNXXRF-INIZCTEOSA-N	386.883	4.728	0	1	GJAF	
CS(=O)(=O)c1ccc2nc(/C=C/c3ccc(SC(F)(F)F)cc3)[nH]c2c1	587122703	GNMQGLGFHDCFLS-RUDMXATFSA-N	398.431	4.749	0	1	GJAF	
O=C(O)c1cc(Br)cc2nc(-c3coc4cc(F)ccc34)[nH]c12	587173821	AYGZDXBYBGQDEZ-UHFFFAOYSA-N	375.153	4.576	0	1	GJAF	
Clc1cc(I)cc(-c2nc3ccc(Cl)nc3[nH]2)c1	587182625	LURBTWHJVIFMJJ-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
CC[C@@]1(c2c(C)nn(C)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341080	IPKVLRBKPUBXNM-GMAHTHKFSA-N	394.446	4.546	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3c(Cl)cc(Br)cc31)O2	587373958	WDLTYIGMONXTLI-GOSISDBHSA-N	392.680	4.800	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CC)(c1ccc(OC(=O)OC)cc1)CC2=O	587479209	LZQVUKISRVYKDX-QFIPXVFZSA-N	384.428	4.761	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccccc1OC[C@H]1CCCO1)CC2=O	587481268	BCQBUCOXJBTINU-QRQCRPRQSA-N	382.456	4.609	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCCC2)cc1	587585049	CFMHPCSXCGZZMN-URXFXBBRSA-N	387.435	4.695	0	1	GJAF	
CCC[C@]1(c2ncccc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587585181	BNOBBAKEHAMFJU-XXBNENTESA-N	375.424	4.753	0	1	GJAF	
CC[C@@]1(c2cc(C)ccc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592200	JDSLBLCNURQDDZ-QPPBQGQZSA-N	390.435	4.976	0	1	GJAF	
CC1=C(Br)[C@@]2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12	587678005	BZQGWHRQXZUAFC-PSLIRLAXSA-N	389.106	4.780	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(Br)CCC2)N1	587687263	YSTAJZSAMJELGF-RFAUZJTJSA-N	389.106	4.780	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C(F)(F)F)n2)N1	587711545	HMKMHXMZIYCABP-GLEZIHRCSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3c(F)ccc(F)c32)N1	587729930	IIARAMUAOZAGIH-NIVTXAMTSA-N	382.223	4.590	0	1	GJAF	
COCC[C@]1(c2ccc(F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587733779	SJNZCDVJJAONIT-CWTRNNRKSA-N	396.275	4.542	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)c3cccnc23)N1	587737931	IGYDCNWGOBVYBO-DGIBIBHMSA-N	389.243	4.899	0	1	GJAF	
COc1cccc(OCc2ccc(-c3nc4cc5c(cc4[nH]3)CCC(=O)N5)cc2)c1	587782670	WMGZKFANZDXRCN-UHFFFAOYSA-N	399.450	4.702	0	1	GJAF	
COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1OC	587808793	QSRAXUYNUSEKMR-MGNBDDOMSA-N	394.284	4.537	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCc2ccc(O)cc2)N1	587830240	CETYESRHHAEIND-HXPMCKFVSA-N	378.285	4.676	0	1	GJAF	
Cc1cc2c(cc1C)[C@@]1(CCO2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587834561	LIIKWCTVTBUMFY-RNODOKPDSA-N	390.296	4.765	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCSc3ccccc32)N1	587854850	DNIIASUEHGDETM-ADLMAVQZSA-N	378.310	4.862	0	1	GJAF	
COc1ccc(CCCc2nc3ccc(OC(F)(F)F)cc3[nH]2)c(OC)c1	587928346	DKAOOBAEDLLDFM-UHFFFAOYSA-N	380.366	4.654	0	1	GJAF	
CCN(CC)C(=O)c1ccc(-c2cc(-c3cc(OC)ccc3OC)no2)s1	653838525	ODHAQEXJICUCRO-UHFFFAOYSA-N	386.473	4.569	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@]1(C)[C@H](O)c1cccc(Cl)c1	962378559	YSJNHXZJLRSHLG-NHCUHLMSSA-N	386.948	4.747	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@@]3(c1cccc(C)c1)c1cnccc1C	963049206	VRENCZSTGFVJNX-SANMLTNESA-N	395.506	4.693	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1cc(Br)ccc1C(=O)O	963244910	XWFBPRUZESLGIE-ORAYPTAESA-N	388.305	4.893	0	1	GJAF	
Cn1nccc1-c1ccc(OCC(=O)Nc2ccc(-c3ccccc3)cc2)cc1	1772620607	TWCXBCJSSTZYMV-UHFFFAOYSA-N	383.451	4.772	0	1	GJAF	
CC(C)c1cccc(-c2ccc3nnc(-c4ccc5c(c4)NC(=O)CO5)n3c2)c1	1857534054	VBUMDLWCRBIEGU-UHFFFAOYSA-N	384.439	4.518	0	1	GJAF	
Cc1c(C)c2ccc(OC[C@H]3CCCN(Cc4ccccc4)C3)cc2oc1=O	1857557423	HKIDXMKKZYHFEM-FQEVSTJZSA-N	377.484	4.701	0	1	GJAF	
C[C@H](O)CCCCCCCCCCCC/C=C\CCCC(=O)NCC(=O)O	1857590876	WPQUVSLZVSOABP-ZZLBYYGFSA-N	383.573	4.976	0	1	GJAF	
Cc1ccc(-n2cc(CN[C@@H](C)Cc3cnccn3)c(-c3cccc(C)c3)n2)cc1	20541544	NWYWRJMNFOBIMX-FQEVSTJZSA-N	397.526	4.667	0	3	GJAF	
O=C(O)CCn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21	3814353	VZEFZFGCCPPMQL-UHFFFAOYSA-N	390.386	4.734	0	1	GJAF	
COc1ccc2nccc(C3=CC[C@H]4CCN(C(=O)c5ccccc5)[C@@H]3C4)c2c1	13220642	JLWRMXHSXXLZGM-BXKMTCNYSA-N	384.479	4.952	0	1	GJAF	
CC(C)=CCC/C(C)=C/CCCCCCC(P(=O)(O)O)P(=O)(O)O	13742037	BAQLMGVKBKYMNU-RVDMUPIBSA-N	382.374	4.701	0	1	GJAF	
O=C(c1ccc(Cl)cc1Cl)[C@@](O)(Cn1ccnc1)c1ccc(Cl)cc1	26008173	CJQKTFJEKWXTLH-GOSISDBHSA-N	395.673	4.614	0	1	GJAF	
C[C@]1(c2cccc(F)c2)NC(NCc2cccc(F)c2)=N[C@H]1c1cccc(F)c1	43061197	BLUVEYDCCDEOLJ-JTHBVZDNSA-N	395.428	4.809	0	1	GJAF	
CC(C)N(C(=O)c1ccc2ccccc2c1)c1cccc(N2CCN(C)CC2)c1	58583974	BFIZDQKUNXZVBU-UHFFFAOYSA-N	387.527	4.647	0	1	GJAF	
Oc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1c([nH]c2ccccc12)C3	62179072	KSZYKGRYELDMJF-CLJLJLNGSA-N	384.523	4.568	0	1	GJAF	
Cc1ccc(NC(=O)C(Br)(C(F)(F)F)C(F)(F)F)c(C)c1	68574025	HOSUGUWYICSQRP-UHFFFAOYSA-N	378.110	4.500	0	1	GJAF	biogenic
NC(=O)c1ccccc1Nc1cc(Oc2ccc(F)cc2)ncc1C(F)(F)F	73169253	ORQYRUZYGXLVJP-UHFFFAOYSA-N	391.324	4.874	0	1	GJAF	
Cc1ccccc1[C@H](O)c1nnc(Nc2cc(C(F)(F)F)ccc2F)s1	82078118	WXKKYKWKOUREGL-AWEZNQCLSA-N	383.370	4.830	0	1	GJAF	
CC(=O)C[C@@H](C)c1ccc(OC2CN(c3nnc(-c4ccccc4)s3)C2)cc1	96172919	BEQBUNQFECRZOS-OAHLLOKOSA-N	393.512	4.555	0	1	GJAF	
CCCCn1c(C)cc2c(c1=O)[C@@H]1O[C@](c3ccsc3)(Cc3ccccc31)O2	102838032	MUJYMWVSOHEGCQ-GGAORHGYSA-N	393.508	4.926	0	1	GJAF	
Oc1c2c(c(O)n1-c1ccc(Br)c(C(F)(F)F)c1)[C@@H]1C=C[C@@H]2C1	169718617	ZRBYRPXVFACGKJ-HTQZYQBOSA-N	386.167	4.811	0	1	GJAF	
O=C1CCc2cc3[nH]c(-c4ccc5ccc(Cl)c(Cl)c5n4)nc3cc2N1	587083240	KKOOIOWVBFCFHR-UHFFFAOYSA-N	383.238	4.970	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c(/C=C/c3ccc(F)cc3F)nc2c1	587151389	YYWDTRFNIKGMSO-HWKANZROSA-N	393.187	4.561	0	1	GJAF	
CS(=O)(=O)c1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587209426	PPUMORZAJNVKKZ-UHFFFAOYSA-N	385.444	4.517	0	1	GJAF	
N=c1ncc(-c2cccc(-c3nc4ccc(OCc5ccccc5)cc4[nH]3)c2)c[nH]1	587254859	RMCWYKNMSBXPSX-UHFFFAOYSA-N	393.450	4.678	0	1	GJAF	
Cc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(N)c1	587340738	WPVWTCVHPQZHOF-FYYLOGMGSA-N	377.415	4.696	0	1	GJAF	
CCC[C@@]1(c2c(C)n[nH]c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587346798	NKBPTJVBLOCMQV-GGAORHGYSA-N	394.446	4.926	0	1	GJAF	
CCO[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C12CCCC2	587357126	SWWFMFXPJJBNAZ-ZFGGDYGUSA-N	396.458	4.998	0	1	GJAF	
COc1ccc([C@]2(c3ccc(F)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587386551	ZQUZZMMGLZDFGU-HSZRJFAPSA-N	377.415	4.634	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c[nH]c4c(C)cc(Br)cc14)[C@@H](C2)C3=O	587421016	YXZXUPLHQGANPF-VBKZILBWSA-N	398.256	4.736	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](/C(=C/N(C)C)c1ccc(Cl)cc1)CC2=O	587461567	LCPSPDSLKZYBPT-DILWRCETSA-N	385.891	4.935	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccn1Cc1ccccc1	587577224	MXYLPVZOARRVDZ-WIOPSUGQSA-N	397.430	4.945	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1ccccn1	587588484	QSLNVDXYFSQEPJ-WIOPSUGQSA-N	395.414	4.693	0	1	GJAF	
CC(C)Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587599002	ZNLIZTWCAYTAGD-NZQKXSOJSA-N	376.408	4.882	0	1	GJAF	
COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1Cl	587695300	REVIBFLTFBZUQO-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2N2CCCC2)N1	587768730	VZNLGWBKRTXLQC-XCLFUZPHSA-N	389.312	4.812	0	1	GJAF	
O=C1COc2cc3[nH]c(/C=C/c4ccc(OCc5ccccc5)cc4)nc3cc2N1	587785023	XNVKZHKOTCQSIT-DHZHZOJOSA-N	397.434	4.643	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc(F)cc(Br)c2[nH]1	587932205	VPSVQXROJNZXND-SGTLLEGYSA-N	375.241	4.918	0	1	GJAF	
COc1ccc2c(c1)CCC=C2Cc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1	587935955	XGGMZLKGNIIPLD-UHFFFAOYSA-N	396.494	4.975	0	1	GJAF	
CN(C)CCOc1ccc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c2c1	587955539	MPZHMPFAVQTAOA-JOCHJYFZSA-N	385.511	4.878	0	1	GJAF	
COCC[C@@]1(c2ccc(F)cc2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962717539	VBHLHSNMRWDOAP-XMSQKQJNSA-N	389.511	4.609	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2C12CCN(C(=O)c1ccc(F)cc1)CC2	963221699	ARWMJVHLGHDLAL-SFHVURJKSA-N	380.507	4.614	0	1	GJAF	
CCOC(=O)CCc1ccc(-c2cc(C)cc(Nc3nccc(OC)n3)c2)cc1	1772622861	DLQHCNNSLFOXFE-UHFFFAOYSA-N	391.471	4.700	0	1	GJAF	
CCOc1coc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12	1772644803	WKSZXQCTSLNSLX-UHFFFAOYSA-N	381.476	4.615	0	1	GJAF	
Cc1c(C)c2ccc(OC[C@@H]3CCCN(Cc4ccccc4)C3)cc2oc1=O	1857557424	HKIDXMKKZYHFEM-HXUWFJFHSA-N	377.484	4.701	0	1	GJAF	
COC(=O)[C@H]1CC[C@@H](C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)C1	1857576206	FAHHZQROFTWWEU-CVEARBPZSA-N	394.496	4.800	0	1	GJAF	
CC[C@@H](C)[C@H]1CNCCN1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1	22929212	FUXHOSSLOMXVJP-MLGOLLRUSA-N	382.392	4.587	0	3	GJAF	
Cc1nc(N2CCCC[C@H]2C)c2c(C)c(C(=O)NC3CCCCC3)sc2n1	753890	OWPCSTARKVRWCK-CYBMUJFWSA-N	386.565	4.749	0	1	GJAF	
Clc1ccc([C@H]2CO[C@](Cn3ccnc3)(c3ccccc3Cl)O2)cc1	28766799	DLZJKMXJMXKFKW-MOPGFXCFSA-N	375.255	4.831	0	1	GJAF	
COc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(Br)cc13)C2	40828929	RFZOKJQQTZLOBO-UHFFFAOYSA-N	399.332	4.930	0	1	GJAF	
O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2cccc(OCc3ccccc3)c2)[nH]1	40976973	PLBRKNMYWMNPRP-UHFFFAOYSA-N	394.434	4.559	0	1	GJAF	
O=C(/C=C/c1ccc(F)cc1)Nc1ccc(-c2nc3ccc(F)cc3n2O)cc1	45284400	FUDJQYGLEXCOHC-KGVSQERTSA-N	391.377	4.871	0	1	GJAF	
Cc1ccsc1C(=CCCN1C[C@@H](F)C[C@H]1C(=O)O)c1sccc1C	45340190	KOYWNBCRVRQGFI-HOCLYGCPSA-N	379.522	4.745	0	1	GJAF	
COC(=O)c1cccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1	45348268	CRZMNQPMOPBAMT-UHFFFAOYSA-N	397.406	4.612	0	1	GJAF	
CCCCNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	82074933	CXKYCGOKFFFZJJ-UHFFFAOYSA-N	380.288	4.909	0	1	GJAF	
COc1cc(Cn2c(-c3ccccc3)nc3cc(F)ccc32)cc(OC)c1OC	95555995	MXDXGMYGGBJKAE-UHFFFAOYSA-N	392.430	4.917	0	1	GJAF	
COc1cc2ncnc(Nc3cccc(C(F)(F)F)c3F)c2c(OC)c1OC	96916678	IAMPZKITTVGGQG-UHFFFAOYSA-N	397.328	4.557	0	1	GJAF	
Cc1nc2ccc(C(C)C)nc2n2c(-c3cc(C(C)(C)O)ccc3Cl)nnc12	145741970	XROKVLLQZMRENC-UHFFFAOYSA-N	395.894	4.652	0	1	GJAF	
CC(C)Cn1c(-c2c(F)cccc2F)c(Cl)nc(-c2ccccn2)c1=O	145865188	BWNQTQRTTOUBKJ-UHFFFAOYSA-N	375.806	4.560	0	1	GJAF	
CC1(C)OCC(N)=N[C@](C)(c2cc(Nc3ccc(F)cc3)ccc2F)C1(F)F	169702898	CFNQAYSORUWKLN-LJQANCHMSA-N	395.400	4.725	0	1	GJAF	
COc1cc(N)cc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)c1	299828555	NQGWPDQQFQUGNA-UHFFFAOYSA-N	375.428	4.505	0	1	GJAF	
Fc1cc(F)c2[nH]c(CSc3nnc(C4CC4)n3Cc3ccccc3)nc2c1	586965937	AAIWJPMMHQVAJD-UHFFFAOYSA-N	397.454	4.651	0	1	GJAF	
CCOc1cc(/C=C\c2nc3cc(C)cnc3[nH]2)cc(Br)c1OC	586978417	RGNQZACCYNQRJB-WAYWQWQTSA-N	388.265	4.607	0	1	GJAF	
COc1cc2nc(CCNc3ccc(Br)cc3)[nH]c2cc1Cl	586995220	HCQRVADYRBCWOI-UHFFFAOYSA-N	380.673	4.642	0	1	GJAF	
Fc1c(F)c(F)c2[nH]c(-c3nc(Br)sc3C3CC3)nc2c1F	587012228	HOPZVAYEODDISU-UHFFFAOYSA-N	392.175	4.883	0	1	GJAF	
O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(F)cc3[nH]2)C[C@@H]2CCCC[C@@H]21	587026888	MYDUBPDZJXFBQC-JVPBZIDWSA-N	383.492	4.838	0	1	GJAF	
Oc1nncc2nc(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)[nH]c12	587074128	SZVXBHGDYOLCSU-FOWTUZBSSA-N	376.847	4.885	0	1	GJAF	
COc1c(F)cccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335453	QXUMSZVXJCFRQN-OFNKIYASSA-N	396.389	4.953	0	1	GJAF	
CN(C)C1=C[C@@]2(CC(C)(C)C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587339536	SBXXKBGRQKHJDX-QPPBQGQZSA-N	395.474	4.895	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1F)([C@H]1C[C@H]4CC[C@H]1C4)[C@@H](C2)C3=O	587428282	YTLSNYQOLQGHLV-GVNPEEDOSA-N	378.443	4.913	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(c2ccccc2)c2ccccc21	587483873	FBWFTIRZPHCEDX-RUZDIDTESA-N	399.446	4.884	0	1	GJAF	
Cc1cccc(C)c1NC(=O)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587511629	MKSPAFVZUBIDMN-DEOSSOPVSA-N	377.484	4.935	0	1	GJAF	
C[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3	587516594	DJLIURXBQVIDOA-IQMFZBJNSA-N	385.504	4.689	0	1	GJAF	
C[C@]1(c2cccc(OC(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587557064	PYBVIBACOZLQEG-PGRDOPGGSA-N	398.361	4.871	0	1	GJAF	
CC(C)(C)c1ncc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1	587613088	NGEAZWPNAYSSSP-VQIMIIECSA-N	381.453	4.849	0	1	GJAF	
CCOC(=O)c1c([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]c2cccc(F)c12	587637117	VKTUTROQDNTBII-CYBMUJFWSA-N	390.455	4.598	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3cc(F)ccc3n2)N1	587737479	ZZWLUICTTYWWGQ-APBUJDDRSA-N	389.243	4.899	0	1	GJAF	
CCN(CC)[C@@H]1CCCC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587756978	TVZDCJPKBAGHQK-CRFBAAHOSA-N	383.349	4.602	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC(C)(C)N(C)C(C)(C)C2)N1	587763503	ZPLGDHKHDPJSOK-GFCCVEGCSA-N	383.349	4.601	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ccccc3)CC2)N1	587770753	UBTNRKJJGIBQON-AWEZNQCLSA-N	389.312	4.618	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C	587799995	DFCCVBFTGFYPCZ-BUXKBTBVSA-N	378.285	4.919	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cc1ccc(Cl)cc1	587868549	ODHHULOCJKHBTL-UHFFFAOYSA-N	395.768	4.509	0	1	GJAF	
CC(C)=CCC/C(C)=C/C[C@@H]1Cc2c(O)cc(=O)n(CCCO)c2CC1(C)C	1857554745	QHTPJIXQHKIZGY-SZVPOVDMSA-N	387.564	4.760	0	1	GJAF	
C[C@H](CC(=O)Nc1ccc2c(c1)c(=O)n(C)n2-c1cccs1)c1ccccc1	61903523	UKOGEUZAZQQVJQ-OAHLLOKOSA-N	391.496	4.523	0	3	GJAF	
CC(=O)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n2c1CCC2	203461006	KXZZXBOOGNTRMI-UHFFFAOYSA-N	389.295	4.702	0	3	GJAF	
COc1cc(O)c(-c2ccc(O)c3c(OC)cc(C)cc23)c2c1[C@H](C)N[C@@H](C)C2	13359160	PXJPRGKZMGISMU-KBPBESRZSA-N	393.483	4.839	0	1	GJAF	biogenic
O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1	13533130	XWIIHZHUZCWNLW-UHFFFAOYSA-N	376.913	4.555	0	1	GJAF	
Fc1ccc(CN2CCC(COc3c(F)c(F)c(F)c(F)c3F)CC2)cc1	13605817	ATOHVNNYVAHAOM-UHFFFAOYSA-N	389.339	4.812	0	1	GJAF	
C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccc(N(C)C)cc3)ccc2o1	13606761	ZQCABOOXQFMEIL-QGZVFWFLSA-N	376.500	4.757	0	1	GJAF	
COc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccc(Cl)c(Cl)c1)CC3	13764641	CDPWDOLVSDDBEM-UHFFFAOYSA-N	390.266	4.667	0	1	GJAF	
CCc1ccc(C[C@@](C)(Oc2ccc(C(=O)c3ccccc3)cc2)C(=O)O)cc1	27548034	SBORDSOAMGAYQN-RUZDIDTESA-N	388.463	4.945	0	1	GJAF	
CN(C)c1cccc(-c2cc3c(cc2F)c(=O)c2c(O)nsc2n3C2CC2)c1	28571029	ZDXBOQJLJDEEHM-UHFFFAOYSA-N	395.459	4.524	0	1	GJAF	
COC[C@H](C)Nc1nccc(N(C(=O)Nc2ccccc2C)c2ccccc2)n1	36761633	BAHVVCPPJPREBI-KRWDZBQOSA-N	391.475	4.602	0	1	GJAF	
N=C(N)Nc1ccc(CCCCCCCCCc2ccc(NC(=N)N)cc2)cc1	40564626	QEAOPMCQARTQTB-UHFFFAOYSA-N	394.567	4.813	0	1	GJAF	
O=C(Nc1ccc2c(ccn2C(=O)c2ccccn2)c1)c1ccccc1Cl	66077694	MZXZJQKERZBYOZ-UHFFFAOYSA-N	375.815	4.631	0	1	GJAF	
CN1C(=N)N[C@@](c2cccc(-c3cccc(Cl)c3)c2)(C2CCCCC2)C1=O	84605129	KQNHFKXHVNOELI-JOCHJYFZSA-N	381.907	4.779	0	1	GJAF	
Cc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1NC(=O)c1ccccc1	95558127	LMROBRLEOAJFEV-UHFFFAOYSA-N	398.418	4.606	0	1	GJAF	
Cc1ccc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1	95579243	IVICXKCESGCPLP-UHFFFAOYSA-N	385.467	4.812	0	1	GJAF	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccc(F)cc2)C2=C(O)CCCC2=N1	104698711	YZXYKERWIXLQJJ-NRFANRHFSA-N	391.446	4.976	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2ccccc2F)cc1	169350203	LCIIRLMFWOLXDF-ZNUCWVBDSA-N	377.459	4.532	0	1	GJAF	
CNc1nc(Nc2ccc(-c3c(C)noc3C)cc2OC)ncc1C(F)(F)F	169704343	QMMNJWHYHQHDNT-UHFFFAOYSA-N	393.369	4.561	0	1	GJAF	
COC(=O)[C@@H]1[C@H]2CC[C@H]3CC[C@H]1N(C/C2=C\c1ccc(-c2ccco2)cc1)C3	253635207	CYPOFYBINIXHML-ZDGFJYKCSA-N	377.484	4.623	0	1	GJAF	
C[C@H](NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccsc1)c1ccc(F)cc1	299888025	ZUCQIMGJDGTLPC-UQIDSAAFSA-N	394.471	4.856	0	1	GJAF	
O[C@@H]1C[C@@H](c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c2ccccc21	586901724	HVTULBJGIXMFBP-MEBBXXQBSA-N	397.194	4.913	0	1	GJAF	
Cc1c(Br)cc2[nH]c(C(=O)Nc3ccccc3Cl)nc2c1C	587060970	XPEVVQKKDJOHRP-UHFFFAOYSA-N	378.657	4.848	0	1	GJAF	
Cc1noc([C@@H]2CCc3nc4c(C)ccc5c4c(c3C2)-c2ccccc2C5=O)n1	587097861	TUAPRCCMSABPGQ-CQSZACIVSA-N	381.435	4.719	0	1	GJAF	
Cc1ccc2c3c(cc(-c4ccc(S(C)(=O)=O)cc4)nc13)-c1ccccc1C2=O	587103515	YDJXWMRMXKMWQY-UHFFFAOYSA-N	399.471	4.825	0	1	GJAF	
C[C@@]1(C(F)(F)C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587327526	GVRXANSCIRUNRH-GOEBONIOSA-N	390.279	4.847	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Br)c(Cl)c1)[C@@H](C2)C3=O	587411080	BLPULWGIJUCKCB-GTNSWQLSSA-N	379.637	4.600	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1nc3cc(Br)ccc3s1)O2	587412434	CHLHPYSHKLKMHB-AWEZNQCLSA-N	389.274	4.656	0	1	GJAF	
CCCOc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCCC	587444237	YOHKQSRMXWBUMW-KOSHJBKYSA-N	396.483	4.936	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)c3c(c1)OCCCO3)CC2=O	587458789	BURAGFHDEVSCBW-SFHVURJKSA-N	388.847	4.866	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1coc3cc(C)cc(C)c3c1=O)CC2=O	587491147	NHIDDEWZYCVQHW-IBGZPJMESA-N	378.424	4.774	0	1	GJAF	
Cc1ccc2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc2n1	587590393	ZUVQULHYSZYAHH-XUZZJYLKSA-N	383.403	4.952	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(O)ccc2ccccc12	587609632	OLBFZOYDXOPSSN-QPPBQGQZSA-N	384.387	4.954	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Cl)c(N)c2)N1	587692079	JOFBAXIZCSSUJP-VVVCHXIZSA-N	383.692	4.622	0	1	GJAF	
CCn1ncc([C@]2(C(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587765284	SFVNJFMUSIVDNH-BUXKBTBVSA-N	394.332	4.547	0	1	GJAF	
Fc1c(Br)cc2nc(COC/C=C\c3ccccc3)[nH]c2c1F	587780868	KRKQFDJLDJNYOD-DAXSKMNVSA-N	379.204	4.834	0	1	GJAF	
COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(C)cc(Br)cc3[nH]2)cc1	587785306	MTXALFLNVVUJJG-GJZGRUSLSA-N	385.261	4.577	0	1	GJAF	
COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(C(F)(F)F)cc(F)cc3[nH]2)cc1	587787977	YMSWLQBAOQJTJI-QWHCGFSZSA-N	378.325	4.664	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cc1ccc(O)cc1	587859325	WASJAYXJALXSNB-UHFFFAOYSA-N	391.254	4.844	0	1	GJAF	
COc1ccc(/C=C\Cc2nc3ccc(F)c(Br)c3[nH]2)c(OC)c1	587930259	RTZYDUPAFWNMFN-ARJAWSKDSA-N	391.240	4.738	0	1	GJAF	
CC1=C(c2ccc3nc(/C=C\c4cccc5ccccc45)[nH]c3c2)NNC(=O)C1	587969136	QYFFDJUGXFKHCK-BENRWUELSA-N	380.451	4.642	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@@]3(NCCc4cc(-c5ccccc5)ccc43)[C@H]2C1	962659928	BFRUFHAMXILNMQ-XTJBDQBJSA-N	390.527	4.581	0	1	GJAF	
FC(F)(F)c1cccc2c1[C@H](c1csc(C3CC3)n1)NCC21CCOCC1	962949563	CMFYTNBKVYSKTI-KRWDZBQOSA-N	394.462	4.780	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)NC21c2ccccc2Sc2ccccc21	963603892	CLJHPUCEYWNLPK-OAHLLOKOSA-N	389.520	4.995	0	1	GJAF	
Oc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1	1772645804	NEPAUANNQZYAPP-UHFFFAOYSA-N	386.455	4.521	0	1	GJAF	
C=[S@@](O)(=NC(=O)CSc1nc2ccccc2s1)c1ccc(Cl)cc1	1857618666	QJTOCNAHQAGPFF-DEOSSOPVSA-N	396.946	4.870	0	1	GJAF	
CC=CC=CC=C1[C@H](OC)O[C@@](C)(OC)[C@@H]1OCc1c(O)cccc1CCC	2356542655	AUBCKIXAYUWPAW-DNVJHFABSA-N	388.504	4.654	0	1	GJAF	
c1ccc2c(-c3n[nH]cc3CNCCCn3ncc4ccccc43)cccc2c1	12202016	LNEWQDFILQEPQS-UHFFFAOYSA-N	381.483	4.760	0	3	GJAF	
CCc1nc2c(OCc3ccccc3C)cccn2c1N(C)C(=O)CC(C)C	61895331	DHDYTTUENRZQKL-UHFFFAOYSA-N	379.504	4.793	0	3	GJAF	
Cn1cc(-c2cc3cnc(Nc4cccnc4)cc3n2Cc2ccccc2)cn1	205210823	WWHZZSBJVQNJFX-UHFFFAOYSA-N	380.455	4.624	0	3	GJAF	
Cc1ccc(CN2[C@@H]3CCC[C@@H]2CC(NC(=S)NCc2ccccc2)C3)cc1	1377625	YJFJTKJLVSGBCL-DHIUTWEWSA-N	393.600	4.545	0	1	GJAF	
COc1ccc2oc(-c3ccccc3)c(CCNC(=O)Cc3ccco3)c2c1	27093856	CDGCFSKJQSGUMM-UHFFFAOYSA-N	375.424	4.603	0	1	GJAF	
Cc1ccc(S(=O)(=O)N2CCC(Br)=C[C@H]2C2CCCCC2)cc1	28704337	RCLXGVAWSINEQH-SFHVURJKSA-N	398.366	4.617	0	1	GJAF	
CCCCc1[nH]c2cc(OC)ccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1	43120862	BPQXZYVBNCISGF-UHFFFAOYSA-N	397.471	4.776	0	1	GJAF	
COc1cc2cc3[n+](cc2cc1OC)CCc1cc(OCc2ccccc2)ccc1-3	45290278	PEMJBBQAXAMQGD-UHFFFAOYSA-N	398.482	4.947	0	1	GJAF	
Cc1c(C(=O)[C@@H]2C[C@@H]2CN2CCC(N3CCCC3)CC2)sc2ccccc12	45301973	QSFXFCLLWBDBME-YLJYHZDGSA-N	382.573	4.589	0	1	GJAF	
Cc1cc(NC(=O)C(Br)(C(F)(F)F)C(F)(F)F)cc(C)c1C	68574007	ZBOHEXOPVRSDTO-UHFFFAOYSA-N	392.137	4.809	0	1	GJAF	biogenic
Cc1ccc(N2CCN(Cc3coc(-c4ccccc4Cl)n3)CC2)c(C)c1	72185998	NWKOOZIUTHOGFO-UHFFFAOYSA-N	381.907	4.934	0	1	GJAF	
Oc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c3ccccc23)CC1	103266304	VLXPUFQXVJMTAZ-UHFFFAOYSA-N	383.495	4.658	0	1	GJAF	
Cc1cc2c(cc1-c1cnc(NC(=O)c3ccccc3F)s1)OC(F)(F)O2	142576096	ZEUPXIISUNFGLH-UHFFFAOYSA-N	392.358	4.831	0	1	GJAF	
Fc1cc(F)cc(Nc2nc3cc(-c4nnn[nH]4)ccc3c3sccc23)c1	167718037	HTSAGFOVQJJDKY-UHFFFAOYSA-N	380.383	4.651	0	1	GJAF	
O=C(Nc1cc(Cl)ccc1-c1ccc(F)cc1)NC1(C(=O)O)CCCC1	218414692	PDTYXZFDMKYTCF-UHFFFAOYSA-N	376.815	4.665	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	586917727	URYOFJFKSVLMKY-YJYMSZOUSA-N	392.352	4.937	0	1	GJAF	
Oc1nc(O)c2nc(-c3oc4ccccc4c3CSc3cccs3)[nH]c2n1	587010831	HPZWONSKKRFBFQ-UHFFFAOYSA-N	396.453	4.531	0	1	GJAF	
COc1cccc2nc(-c3csc4c3CN(C(=O)OC(C)(C)C)CC4)[nH]c12	587032728	AWFAZHYPXNTJLL-UHFFFAOYSA-N	385.489	4.593	0	1	GJAF	
Cc1csc([C@](O)(Cc2nc3cccc(C(C)(C)C)c3[nH]2)C(F)(F)F)n1	587094389	RBMIGLZKLACTLP-QGZVFWFLSA-N	383.439	4.618	0	1	GJAF	
O=C(Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)Nc1cccc(F)c1	587104553	YNWWPGHFPUPEDA-UHFFFAOYSA-N	382.394	4.767	0	1	GJAF	
Cc1ccc(/C=C\c2nc3cccc(I)c3[nH]2)cc1F	587146604	SEYISGJOUZPPIU-FPLPWBNLSA-N	378.188	4.785	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3ccc(F)cc3C2)[C@@H]1c1ccc(F)cc1	587336628	QUUBIFCPTQRIOI-ISKFKSNPSA-N	392.401	4.957	0	1	GJAF	
CC1(C)CC2(CC(C)(C)N1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587343551	COOCZCBMOZJERI-LJQANCHMSA-N	383.463	4.570	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Cl)cc(Br)c1F)O2	587381383	IJRPJYPWOKLGTP-AWEZNQCLSA-N	384.632	4.839	0	1	GJAF	
COc1ccc(COc2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1	587400151	ORQGPIAARHZPPR-QHCPKHFHSA-N	389.451	4.871	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCc3cc(Br)ccc31)CC2=O	587457600	LDSMALNXLMLZDS-HXUWFJFHSA-N	387.273	4.914	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCc3cc(OC)c(OC)cc31)CC2=O	587485159	ZUEXYMWEFVKIDM-HSZRJFAPSA-N	382.456	4.559	0	1	GJAF	
O=Cc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1Br	587504146	PIGHXBPASDKGJG-SFHVURJKSA-N	385.257	4.847	0	1	GJAF	
O=C1C[C@](C(=O)O)(c2cc(Cl)sc2Cl)Oc2c1ccc1c2CCCC1	587533944	ZRSTUQBAVVMURE-GOSISDBHSA-N	397.279	4.879	0	1	GJAF	
COc1c(F)cccc1CC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587558131	QGRXUMMRTWKWML-QUCCMNQESA-N	394.398	4.503	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(Cc3ccc(Cl)cc3C2)N1	587702152	VOTSIWPOMVFGBT-YPMLDQLKSA-N	380.688	4.770	0	1	GJAF	
COc1ccc(C=O)c(-c2nc3cc(SC(F)(F)F)ccc3[nH]2)c1OC	587786289	LBOXTCZKPIKWTL-UHFFFAOYSA-N	382.363	4.672	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ncnc2ccccc12	587866237	YAWCMOXOBHTZNM-UHFFFAOYSA-N	384.361	4.900	0	1	GJAF	
COc1ccc([C@@H](O)[C@@H](C)c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1	587934350	CITRDUCNAGJSHF-QRQCRPRQSA-N	386.451	4.640	0	1	GJAF	
CCC[C@@H](C)CN1CCC2(CC1)NC1(CC1)Cc1ccc(Br)cc12	961617800	WELKJHZSTPIQHI-MRXNPFEDSA-N	391.397	4.855	0	1	GJAF	
COc1cc(-c2cccc(-c3nc4ccc(C)cc4[nH]3)n2)cc(OC)c1OC	1911584814	QTUNSRPSMBCENI-UHFFFAOYSA-N	375.428	4.626	0	1	GJAF	
O=C1O[C@H](Cn2ccnc2-c2ccccc2)CC1(c1ccccc1)c1ccccc1	13651105	DVCNTINTCBJKON-QHCPKHFHSA-N	394.474	4.852	0	1	GJAF	
Fc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2	28570959	XGTMECPFTNLHDK-UHFFFAOYSA-N	387.212	4.840	0	1	GJAF	
O=C1Nc2c(ccc3c2CCCCC3)C1(c1ccc(O)cc1)c1ccc(O)cc1	28884571	BEMVDYSPAKDZJU-UHFFFAOYSA-N	385.463	4.653	0	1	GJAF	
COC(=O)[C@@H]1C[C@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@H]2N(C)C1	29481308	XZGFPVWYZKSGAV-PIPMEXSNSA-N	380.532	4.670	0	1	GJAF	
CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccc(OC)cc2)s1	45336008	JIYLUSOKVKCFJF-UHFFFAOYSA-N	382.441	4.618	0	1	GJAF	in-vitro
CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCCC3)nc2-c2ccccc2)C1	82132937	HMMLFRHXRNVCPC-RBUKOAKNSA-N	392.547	4.785	0	1	GJAF	
CC1(C)Oc2cc(C34C[C@H]5CC(C[C@@H](C5)C3)O4)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21	101358235	XCXAXZOQRSPIMU-OYKOCVDMSA-N	384.516	4.612	0	1	GJAF	
CCN(C(=O)Nc1nc2ccccc2s1)c1ccc(OC(C)(C)C(=O)O)cc1	103243994	GRBRFKHTRZXUGB-UHFFFAOYSA-N	399.472	4.597	0	1	GJAF	
CCc1ccc(-n2nccc2COc2ccc(CCC(=O)O)c(C)c2C)cc1	118715760	HYYKTJKKYLOCRT-UHFFFAOYSA-N	378.472	4.648	0	1	GJAF	
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCN(C)CC3)ncc2c1	144311939	RTEKPYVJZGLQPF-UHFFFAOYSA-N	377.463	4.630	0	1	GJAF	
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cccc(-c2cncnc2)c1	205947570	IEPKEELESQZYDU-UHFFFAOYSA-N	375.762	4.564	0	1	GJAF	
COc1cc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc(OC)c1	473136361	QHSIDZPXNJZMQT-VAWYXSNFSA-N	385.419	4.675	0	1	GJAF	
Ic1cccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c12	586891736	VHVZDJOPHGLAOU-FZKQIMNGSA-N	386.236	4.539	0	1	GJAF	
Cc1cc(C)c2[nH]c(/C=C/c3cc(Br)c4c(c3)OCCO4)nc2c1	587000539	HRKDSHLCQJOJOV-ONEGZZNKSA-N	385.261	4.884	0	1	GJAF	
COc1cc(OC)c2[nH]c(-c3cccc(OCc4csc(C)n4)c3)nc2c1	587020364	PIAMDEHYPYCCDN-UHFFFAOYSA-N	381.457	4.591	0	1	GJAF	
COc1ccccc1C(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587107325	QWLUSHTXCCPGKW-UHFFFAOYSA-N	379.415	4.880	0	1	GJAF	
O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2cccc(OC(F)(F)F)c2[nH]1	587109032	LCWWCIXTYMUBSU-UHFFFAOYSA-N	390.239	4.846	0	1	GJAF	
Fc1cccc([C@H]2C[C@H]2c2nc3ccc(I)cc3[nH]2)c1	587161426	NTXVODMCOHKJRC-CHWSQXEVSA-N	378.188	4.578	0	1	GJAF	
C[C@@]1(c2c(N)cccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587330234	GDIGAQFQHZCYNM-SIKLNZKXSA-N	381.378	4.527	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCCc3c[nH]cc32)[C@@H]1c1ccc(F)cc1	587348189	QTCHHYQOESVJEK-GGAORHGYSA-N	377.415	4.840	0	1	GJAF	
COc1cccc(-c2cc(CC(=O)c3cnn(C)c3)nc3c2oc2ccccc23)c1	587362146	CICZSBQTEJVUEF-UHFFFAOYSA-N	397.434	4.816	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1sc3nc(C)c(C)c(C)c3c1N)O2	587412908	FAJLILIRSWFPFX-NRFANRHFSA-N	381.501	4.575	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccs1)([C@@H]1O[C@@H]1c1ccccc1)O2	587414704	VBVGVTPCBZTTOU-FCEUIQTBSA-N	377.465	4.640	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(-c3cc(C)on3)c1C)CC2=O	587471226	OYBDRRRIPWSBQL-HXUWFJFHSA-N	380.444	4.755	0	1	GJAF	
CCCn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C2CC2)n1	587580757	JFEHFDUFJOHSFO-CVDCTZTESA-N	390.439	4.579	0	1	GJAF	
CSc1ccc2c(c1)[C@]1(CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587611939	HQEJOTNIDIJSMT-OFNKIYASSA-N	390.460	4.917	0	1	GJAF	
COc1ccc2oc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2c1	587618518	UIKGIVNIMNBREU-REWPJTCUSA-N	388.375	4.850	0	1	GJAF	
COc1cc(Cl)ccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587696627	LPIDUEDUAJWAFY-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Cl)cc3c2OCC3)N1	587703367	YGNQZTYRPRWYPY-HUTHGQBESA-N	396.687	4.800	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OC(F)F)cc2)N1	587721549	WTPCHSDSNSODHM-ABKXIKBNSA-N	386.211	4.813	0	1	GJAF	
C[C@@H](c1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1)N(C)C	587743402	WNMFUYSSRRYVNZ-MTJIALIYSA-N	391.328	4.834	0	1	GJAF	
CCCCCn1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n1	587764000	NWHRXCHWRMLQLD-KPZWWZAWSA-N	380.305	4.599	0	1	GJAF	
CCCCCn1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n1	587764002	NWHRXCHWRMLQLD-SGTLLEGYSA-N	380.305	4.599	0	1	GJAF	
CCn1ncc([C@@]2(C(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587765289	SFVNJFMUSIVDNH-HXPMCKFVSA-N	394.332	4.547	0	1	GJAF	
Cc1ccc(C)c2c1OCC[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587836195	SPVSEGRKZQJCKT-XCLFUZPHSA-N	390.296	4.765	0	1	GJAF	
CCO[C@@H]1C[C@]2(NC3(CC3)Cc3ccc(Br)cc32)C12CCCC2	961325827	QCFXMWNSIIKGSH-YLJYHZDGSA-N	376.338	4.692	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@]1(CCCc2c1[nH]c1ccc(F)cc21)NCC3	963034154	LQCKIXDXHOXDKO-DEOSSOPVSA-N	387.458	4.589	0	1	GJAF	
C[C@H]1CN(C(=O)c2sc3ccccc3c2OCc2ccccc2)C[C@@H](C)O1	1772639577	OGVZQXQYUMBNIX-IYBDPMFKSA-N	381.497	4.730	0	1	GJAF	
COc1c(F)cc(F)cc1-c1cccc([C@H](CC(=O)O)c2nccs2)c1	1772642786	SVVSLJKFDWXBFW-HNNXBMFYSA-N	375.396	4.704	0	1	GJAF	
CC(=O)Nc1cc(-c2ccc(N(C)C)cc2)cn2c(-c3ccc(F)cc3)cnc12	61896908	AKHKMYWFQIREIE-UHFFFAOYSA-N	388.446	4.832	0	3	GJAF	
CC(C)Oc1ccc(CN2CC[C@]2(C)C(=O)Nc2cccc3cccnc23)cc1	61906926	NEUPWTDFURXHSL-XMMPIXPASA-N	389.499	4.625	0	3	GJAF	
CCCCNC(=O)[C@@]1(C)CCCCN1C(=O)c1cc(-c2ccccc2)cs1	61926028	TULNHGJKPIBLIU-JOCHJYFZSA-N	384.545	4.716	0	3	GJAF	
C[C@@H]1O[C@@H](C2CCCCC2)N(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]12	95566679	AUBFQKOABZKPFV-XINGMGJVSA-N	393.575	4.713	0	3	GJAF	
COc1cc2c(c(OC)c1)/C(=C/Sc1ccccc1)C(=O)N(C(C)(C)C)C2	1863655	BTVJZKDAGKMZLM-JXAWBTAJSA-N	383.513	4.978	0	1	GJAF	
COCCNC(=O)c1c(C(C)(C)C)noc1-c1ccc(-c2ccccc2)cc1	2483769	AUKBAJWAPPYACE-UHFFFAOYSA-N	378.472	4.682	0	1	GJAF	
COc1cc(O)c(-c2ccc(O)c3c(OC)cc(C)cc23)c2c1[C@H](C)N[C@H](C)C2	13359163	PXJPRGKZMGISMU-KGLIPLIRSA-N	393.483	4.839	0	1	GJAF	biogenic
CC(C)NCCCOc1ccc(-c2ccc(C(=O)N3CCC[C@@H]3C)cc2)cc1	13488934	LZMXLMWDXDQOJC-IBGZPJMESA-N	380.532	4.745	0	1	GJAF	
O[C@H](CN1[C@H]2CC[C@@H]1CC(c1ccccc1)C2)c1ccccc1Br	13766705	VNTZPQSLIJCQKU-GKTUAVMOSA-N	386.333	4.893	0	1	GJAF	
Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)c2cccs2)s1	14952115	UZMYYTMHPONRGZ-UHFFFAOYSA-N	377.878	4.671	0	1	GJAF	
Cc1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1	26293239	VESWLSZJWPMIJT-UHFFFAOYSA-N	394.540	4.882	0	1	GJAF	
CCN(C(=O)c1ccc(F)c(C)c1)c1ccnc(N[C@@H](C)c2ccccc2)n1	49071686	YSZQYJIYTFITQG-INIZCTEOSA-N	378.451	4.764	0	1	GJAF	
COC(=O)c1ccc(CNc2ccc(NC(=O)Nc3ccccc3)cc2)cc1	71294813	VTUMSSWZEFTCDU-UHFFFAOYSA-N	375.428	4.729	0	1	GJAF	
COc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4ccccc4Cl)n3c2n1	73169350	INRSGLNDAUKKFJ-UHFFFAOYSA-N	392.768	4.934	0	1	GJAF	
CCCCCc1nc(-c2cnc(N3CCOCC3)nc2-c2ccccc2)oc1C	82162883	CISKSWYAVLEVBY-UHFFFAOYSA-N	392.503	4.676	0	1	GJAF	
CCCNC(=O)c1c(NC(=O)C23C[C@@H]4CC2C[C@@H](C4)C3)sc2c1CCCC2	84604313	TZRPPFLLPYYBGD-SMKJWIIHSA-N	386.561	4.532	0	1	GJAF	
Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(OC(F)(F)F)cc2)c1	95556605	AISPHNQYOHIERK-UHFFFAOYSA-N	376.334	4.573	0	1	GJAF	
CC(C)CNC(=O)Nc1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1	203675605	HNOALWUCQBHMIA-UHFFFAOYSA-N	391.500	4.871	0	1	GJAF	
O=C(O)c1cc(F)cc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1	211030050	HGSQMMSBTUAJDB-UHFFFAOYSA-N	377.297	4.743	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)NC1CCC(Oc2ccc(C(=O)O)cc2)CC1	221593470	DSFGVGDSCPUGLO-UHFFFAOYSA-N	388.851	4.550	0	1	GJAF	
COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccccc1Cl)CC2	473248576	ORVGNCUMDQABGW-UHFFFAOYSA-N	385.891	4.869	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(Br)cc(C)c2[nH]1	586916622	MWMJWROGVNVNCY-FOIQADDNSA-N	399.288	4.850	0	1	GJAF	
COc1cc2nc(CSc3nccn3-c3ccc(C)cc3C)[nH]c2cc1OC	586966079	DBUUFQBJCNEEGS-UHFFFAOYSA-N	394.500	4.675	0	1	GJAF	
COCOc1ccccc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586992143	OSDOMMIBHZFGKI-UHFFFAOYSA-N	383.403	4.802	0	1	GJAF	
COc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc(O)c1OC	586993261	WPKWEWDAENLPOX-UHFFFAOYSA-N	399.402	4.542	0	1	GJAF	
NC[C@@H](Cc1ccc(Cl)cc1)c1nc2cc(Br)cc(Cl)c2[nH]1	587071099	VWRUOPVVCLVZSD-SNVBAGLBSA-N	399.119	4.917	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2c(F)c(F)c(F)c(F)c2[nH]1	587168452	WSZLNCPMQMXDNO-SNVBAGLBSA-N	396.319	4.627	0	1	GJAF	
CCCCCOc1cc2nc(-c3cncc(N)c3)[nH]c2cc1Br	587253604	DIPISTPJKMEYNU-UHFFFAOYSA-N	375.270	4.539	0	1	GJAF	
CCN(CC)CCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341354	XAYUMQHKVCOGQQ-GGAORHGYSA-N	385.479	4.771	0	1	GJAF	
C[C@@]1(c2nc3ccccc3o2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587347790	QBJVJBZHKBTYFE-NFBKMPQASA-N	389.382	4.947	0	1	GJAF	
COc1ccccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587352898	PLWHUKCAOZKKMZ-GMAHTHKFSA-N	378.399	4.814	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H](c3ccccc3)Oc3ccc(O)cc31)O2	587411879	LIEPPJGLZRXXDC-ISKFKSNPSA-N	387.435	4.667	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(F)cc(Br)c1)CC2=O	587465246	BRCYGSRMUFSIDI-QGZVFWFLSA-N	379.225	4.953	0	1	GJAF	
O=C1C[C@@H](c2ccc3[nH]nc(Br)c3c2)Oc2c1ccc1c2CCCC1	587496568	IKAJMUSBWCFOMJ-SFHVURJKSA-N	397.272	4.911	0	1	GJAF	
O=C1C[C@@H](c2c(F)cncc2Br)Oc2c1ccc1c2CCCC1	587503423	FHTMSDKYVDXZQE-INIZCTEOSA-N	376.225	4.569	0	1	GJAF	
CC(=O)N1C[C@H]2CC[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3cccc1c32	587518826	QOBNDPNGEUWJPK-NSYGIPOTSA-N	387.479	4.670	0	1	GJAF	
C[C@@H]1CCc2c(F)cccc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587573207	YKGYDOXVUAOERT-QIAKTKIMSA-N	390.410	4.971	0	1	GJAF	
CCC[C@@]1(c2cn(CC)nc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587582101	NXFIETIANIYWQL-REWPJTCUSA-N	392.455	4.574	0	1	GJAF	
CC1=C(Br)[C@]2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12	587678006	BZQGWHRQXZUAFC-RFAUZJTJSA-N	389.106	4.780	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(F)c1	587724388	HPJLJKLFHDCGON-MGNBDDOMSA-N	382.248	4.750	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(N(C)C)CC(C)(C)C2)N1	587755378	NXMPBHPHGOKOHD-HXPMCKFVSA-N	381.333	4.583	0	1	GJAF	
CCn1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C(C)C)n1	587764495	QGWQLYYMMOIISD-ZMZPIMSZSA-N	380.305	4.552	0	1	GJAF	
Cc1[nH]c2ccc(O)cc2c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587804728	SAXQYBCLDHPJKY-UGZDLDLSSA-N	389.268	4.707	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nnc(C2CC2)s1	587866607	GZKKCOFTTQEIPM-UHFFFAOYSA-N	380.395	4.686	0	1	GJAF	
O=C(/C=C/c1ccccc1)Nc1cccc(C(=O)NCCCc2ccccc2)c1	61936292	CCKLYSXLNNKIKS-WUKNDPDISA-N	384.479	4.701	0	3	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H]1CC(C(C)C)=CC[C@]1(C)O2	15210073	UKSGQAYAOWHWML-CMJOXMDJSA-N	386.488	4.825	0	1	GJAF	biogenic
c1ccc(CN2CCCc3cc(OCCCN4CCCCC4)ccc3C2)cc1	36289087	WLZCWYNNWAEWJK-UHFFFAOYSA-N	378.560	4.890	0	1	GJAF	
Cn1cc(CN2CCC(O[C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cn1	45226757	YESAIZNRAFANPF-QHCPKHFHSA-N	395.934	4.844	0	1	GJAF	
COC(=O)c1cccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1	145208342	YNYGQEFOUZFCIG-UHFFFAOYSA-N	396.443	4.552	0	1	GJAF	
O=C(N[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21)c1cc(Cl)cc(Cl)c1	169337755	KMRBABKRORIXAL-UIAACRFSSA-N	389.326	4.634	0	1	GJAF	
O=Cc1c(-c2ccc(Br)cc2)nc2sc(Cc3ccccc3)nn12	299818921	BFFBIGCLCKROHZ-UHFFFAOYSA-N	398.285	4.624	0	1	GJAF	
CN(C)[C@]1(c2ccccc2)CC[C@@H](NCCc2c[nH]c3ccc(F)cc23)CC1	299823395	DOPSJTLHYPTYME-SAIGFBBZSA-N	379.523	4.839	0	1	GJAF	
O=C1CCC[C@@H](c2nc3cc(Br)c(Br)cc3[nH]2)CC1	586884961	SJBMLEKBJZFYPT-MRVPVSSYSA-N	386.087	4.705	0	1	GJAF	
Cc1ccc(NC(=O)CSCCc2nc3ccc(OC(C)C)cc3[nH]2)cc1	586970523	LPTZOMBLUPVNJI-UHFFFAOYSA-N	383.517	4.573	0	1	GJAF	
Cc1ccc(C)c2[nH]c(Cc3csc(NC(=O)Nc4ccccc4)n3)nc12	587019142	INHOBWRFYXGBQI-UHFFFAOYSA-N	377.473	4.871	0	1	GJAF	
CC(=O)Nc1ccc2c(c1)Cc1c-2nc2cccc3c2c1-c1ccccc1C3=O	587104923	XFSBTBOWBROSCV-UHFFFAOYSA-N	376.415	4.976	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCOc3cccc(F)c32)[C@@H]1c1ccc(F)cc1	587336228	PYRAPRXESNROFT-NFBKMPQASA-N	394.373	4.707	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](/C=C/N(C)C)(c1ccc(Cl)cc1)CC2=O	587462976	SDNATAGJXNINKT-CHHLAKQQSA-N	385.891	4.934	0	1	GJAF	
O=C1C[C@@H](c2cccn3cc(Br)nc23)Oc2c1ccc1c2CCCC1	587500479	XDLASPTZGRDIKT-KRWDZBQOSA-N	397.272	4.682	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@H]([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1	587512301	CHGDYFUBIPBRDZ-OXJNMPFZSA-N	385.504	4.546	0	1	GJAF	
Cc1nc(Cl)ccc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587552324	QCOIYUXCCVUYOL-WIYYLYMNSA-N	381.815	4.626	0	1	GJAF	
CCN(CC)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587571810	MMYZBPRUKLEJLX-URXFXBBRSA-N	389.451	4.941	0	1	GJAF	
Cc1cccc2c3c([nH]c12)[C@@]1(CC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587587383	GMMAZZZTDNWPHG-NLFFAJNJSA-N	397.430	4.985	0	1	GJAF	
COc1cc2c(cc1[C@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)CCC2	587602140	WRALKTYMCDRGDN-XUZZJYLKSA-N	388.419	4.592	0	1	GJAF	
CC[C@@]1(c2ccc3c(c2)CCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587606822	FBZFYUZNLHEMSZ-URXFXBBRSA-N	388.419	4.594	0	1	GJAF	
COc1cccc(NC(=O)c2c(-c3ccccc3)[nH]c3c(C(=O)O)cccc23)c1	587638023	JXVAZOIWNHXCHJ-UHFFFAOYSA-N	386.407	4.794	0	1	GJAF	
COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Cl)c1	587698874	VVFSEEJXACYOTQ-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3cc(Cl)ccc32)N1	587701521	UVIRCWCZVNUSCM-MGNBDDOMSA-N	396.687	4.802	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OC(F)F)c2)N1	587713503	DHIUOLYWJGPSHD-JDNHERCYSA-N	386.211	4.813	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2oc3ccccc3c2N)N1	587743283	CTMRPJFKAXMZOL-OVWNDWIMSA-N	389.268	4.714	0	1	GJAF	
Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n(C2CCCC2)n1	587764217	PCNCPJLFGRJWAA-WYRIXSBYSA-N	392.316	4.832	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2nccc3ccccc23)N1	587774108	LKABDKQTFJNESM-YUNKPMOVSA-N	385.280	4.934	0	1	GJAF	
COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cc(Br)c(C)cc3[nH]2)cc1	587788030	ZBFSFZXNQBHNHH-KBPBESRZSA-N	385.261	4.577	0	1	GJAF	
CC(=O)c1c(C)[nH]c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587791262	KRQWTROIXJMKOI-ZRNGKTOUSA-N	393.300	4.533	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc3ccsc3c2)N1	587859682	YHGVNPVJHLREDM-VVVCHXIZSA-N	377.282	4.822	0	1	GJAF	
COc1ccc(OC)c(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)c1OC	587925068	FCECBIMYMBSGNY-UHFFFAOYSA-N	384.379	4.868	0	1	GJAF	
CCC[C@H](C)CN1CCC2(CC1)NC1(CC1)Cc1ccc(Br)cc12	961617797	WELKJHZSTPIQHI-INIZCTEOSA-N	391.397	4.855	0	1	GJAF	
COc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2CCOCC3)ccc1C(F)F	1772574389	FHSJQVBWYCWMQV-UHFFFAOYSA-N	399.441	4.748	0	1	GJAF	
CCOC(=O)c1cc2c([nH]c3ccc(OC)cc32)c(-c2ccc(OC)cc2)n1	1857562474	GQMKYORQOZOUBR-UHFFFAOYSA-N	376.412	4.577	0	1	GJAF	
CCN(C)CCC[C@H](C)N=c1cc(-c2ccccc2)[nH]c2cc(OC)ccc12	1857603443	KYOJRCULYWQRQV-SFHVURJKSA-N	377.532	4.865	0	1	GJAF	
CCO[C@]1(C)C[C@@]23C[C@H]1C=C[C@@H]2[C@]1(C)CCC[C@](C)(CO)[C@@H]1C[C@H]3OC(C)=O	2356427633	ICLBGSATRUDVEM-FHCRMFJYSA-N	390.564	4.504	0	1	GJAF	
CC1(C)C=C(c2cccc[n+]2[O-])c2cc(C(F)(F)C(F)(F)F)ccc2C1=O	598948	OQXOSPSIJZPLHT-UHFFFAOYSA-N	383.316	4.628	0	1	GJAF	
COc1ccc(-c2cc(-c3ncc(C)s3)c(=O)n(C)c2-c2ccncc2)cc1	13473216	DLCURRAFWAXUPF-UHFFFAOYSA-N	389.480	4.555	0	1	GJAF	
Cc1cc(-c2[nH]c(-c3ccc([S@](C)=O)cc3)nc2-c2cccc(F)c2)ccn1	27307936	JXPKOFIOTMIADL-MUUNZHRXSA-N	391.471	4.991	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](/C=C/c2cnc3ccccc3c2Sc2ccc(F)cc2)O1	28875997	YGIXJECPGCHVGI-QQQVMXRDSA-N	395.455	4.605	0	1	GJAF	
O=C(O)CC1CCN([C@@H]2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1	64454027	XNPQDIOALLTRKK-BVAGGSTKSA-N	389.539	4.811	0	1	GJAF	
O=S(=O)(c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1)C1CC1	64539151	JKPIDCNRXGLVDV-UHFFFAOYSA-N	392.455	4.972	0	1	GJAF	
CCCCNC(=O)c1ccc2c(c1)[C@H](NCCc1ccccc1F)CC(C)(C)O2	82177652	GLRLTWSXEJBDRX-OAQYLSRUSA-N	398.522	4.790	0	1	GJAF	
CCN(CC)C(=O)[C@@H]1Sc2ccccc2-c2c1c1cc(O)ccc1n2CCF	96909212	IJRQUBJZWGLISZ-OAQYLSRUSA-N	398.503	4.999	0	1	GJAF	
CN(C)C(=O)Oc1ccc(OC/C=C/COc2ccc(C(F)(F)F)cc2)cc1	103205125	RHTNJASCYBJUGD-ONEGZZNKSA-N	395.377	4.780	0	1	GJAF	
COC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@H]1c1ccc(OC)c(OC)c1	103232706	WNJLIJUJRDUPDB-QFIPXVFZSA-N	390.435	4.828	0	1	GJAF	
COc1ccc(-c2nc3cccc(C(=O)O)c3nc2-c2ccc(OC)cc2)cc1	144535386	MMSOWVXGUMDLFK-UHFFFAOYSA-N	386.407	4.679	0	1	GJAF	
CCOc1cccc(F)c1[C@H]1C[C@@H](C)C(=O)N1Cc1cccc(OC(F)F)c1	166731677	QBJBEALOLFIXNB-CXAGYDPISA-N	393.405	4.936	0	1	GJAF	
COc1ccc(Nc2cc(C)nc(SCc3nc4ccccc4[nH]3)n2)cc1	169349036	ULFQPFVMAZRKLN-UHFFFAOYSA-N	377.473	4.706	0	1	GJAF	
O=NCc1ccc2[nH]c([C@H]3C(=O)Nc4c(Br)cccc43)c(N=O)c2c1	169729505	LZJUCPQCFXIBIX-ZDUSSCGKSA-N	399.204	4.679	0	1	GJAF	
COC(=O)[C@H]1c2c(n(C)c3ccccc23)[C@H]2[C@@H]1c1ccccc1[C@H](OC)[C@@H]2C	195376107	WTPSPZIZXKPPLJ-XQJDVGPVSA-N	375.468	4.653	0	1	GJAF	
O[C@H]1C[C@@H](c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c2ccccc21	586901722	HVTULBJGIXMFBP-BMIGLBTASA-N	397.194	4.913	0	1	GJAF	
Cc1cc(Cl)cc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c12	587019086	GBRWUYFDTFJOHX-UHFFFAOYSA-N	398.875	4.530	0	1	GJAF	
Cc1ccc(-c2csc3ncnc(SCc4nc5cnncc5[nH]4)c23)cc1	587039653	VILLXHDQBPQBQE-UHFFFAOYSA-N	390.497	4.625	0	1	GJAF	
COC(=O)c1ccc2nc(-c3cc(Cl)c(OCC(C)C)c(OC)c3)[nH]c2c1	587046574	WRVAOPBMNAVGGC-UHFFFAOYSA-N	388.851	4.713	0	1	GJAF	
CCOC(=O)c1ccc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1	587075213	FVUWBPSEDDUXOR-LJQANCHMSA-N	383.879	4.730	0	1	GJAF	
CCOc1cc(/C=C/c2nc3cc(F)cc(C(=O)O)c3[nH]2)ccc1OC(F)F	587129773	GEQMBICIOXUBJC-GQCTYLIASA-N	392.333	4.571	0	1	GJAF	
COc1cc2nc(-c3cc(C)ccc3N(C)C(=O)OC(C)(C)C)[nH]c2cc1OC	587196219	ULLKPFLUILDOCA-UHFFFAOYSA-N	397.475	4.927	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCN(c3ccccc3)C2)[C@@H]1c1ccc(F)cc1	587343291	JIYOCRVWXDCKJP-ISKFKSNPSA-N	389.426	4.539	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3cccc(C(=O)O)c3)s1)O2	587411350	SVTLIDVUVRLGPM-QGZVFWFLSA-N	379.437	4.710	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(-c4ccc(C)cc4)nc4ccccn14)[C@@H](C2)C3=O	587435756	JLTCQAVURQSHGV-AVRWGWEMSA-N	396.446	4.807	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(C13C[C@H]4C[C@@H](CC(C(=O)O)(C4)C1)C3)CC2=O	587491436	VVVYFTFYNBZTMD-XYDHABHCSA-N	398.499	4.740	0	1	GJAF	
CC(C)[C@]1(CC(=O)Nc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587511036	ILHORYRNQXFOBB-XMMPIXPASA-N	377.484	4.954	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCC2CC2)cc1	587593261	KYQORSSSNSTTHK-QPPBQGQZSA-N	388.419	4.884	0	1	GJAF	
Oc1c(-c2ccc(I)cc2)[nH]c2ccc(F)c(Cl)c12	587630996	UBPPOTOUSQUYMF-UHFFFAOYSA-N	387.579	4.938	0	1	GJAF	
O=C(c1cccs1)c1c(C(F)(F)C(F)(F)F)[nH]c2c(C(=O)O)cccc12	587637213	FFWYDEPCHABJHA-UHFFFAOYSA-N	389.301	4.813	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(F)c(F)c2F)N1	587720291	NDJGAHKDZVGEBY-CQLKUDPESA-N	388.202	4.803	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccn2)(C2CCCC2)N1	587773728	RSRGWKNBOAWQTR-RBZFPXEDSA-N	389.312	4.951	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587801162	JEGPRTYRGPVHPD-BUXKBTBVSA-N	378.285	4.919	0	1	GJAF	
COc1ccc(CC[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587804170	ADLMLQKZXFMSIW-XCLFUZPHSA-N	392.312	4.979	0	1	GJAF	
Cc1cc(C)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C(=O)O	587824952	DVIZJGLUDXBZCZ-ZMZPIMSZSA-N	392.268	4.527	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2c(Br)cnc(Cl)c2[nH]1	587931776	SVYBBHWWWHYGDI-DYZYQPBXSA-N	392.684	4.828	0	1	GJAF	
Cc1nc(-c2ccccc2F)sc1COc1ccc2c(c1)OC[C@H]2CC(=O)O	653745766	RKOFUJSGUIZLCM-CYBMUJFWSA-N	399.443	4.787	0	1	GJAF	
COc1ccc(OC)c(-c2cc(-c3ccc(C(=O)N4CCCCC4)s3)on2)c1	653838517	KXCVXNLWQXDSOK-UHFFFAOYSA-N	398.484	4.713	0	1	GJAF	
COc1cccc(-c2ccc3ncnc(NCc4ccc5c(c4)OCO5)c3c2)c1	36380616	ACHRAKKJEPOMKJ-UHFFFAOYSA-N	385.423	4.646	0	3	GJAF	
O=C1C[C@H]2CCN(Cc3nccs3)[C@H]3CCC[C@@H]([C@@H]1Cc1ccccc1)[C@@H]32	211059634	XFPPIXDIYHAFIC-FYTJFPQHSA-N	380.557	4.582	0	3	GJAF	
CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccccc1	774608	KLJKSMGRRIRJHG-KSSFIOAISA-N	398.890	4.799	0	1	GJAF	
CCCOc1cc(C)c2c(c1C)C[C@H]([C@H](C)C(=O)NCc1cccnc1)CC2	3841688	MIJIJQNXQZCKIO-FXAWDEMLSA-N	380.532	4.545	0	1	GJAF	
CN(C)C(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12	4081766	OPDSJVDKICADAE-FPOVZHCZSA-N	378.859	4.673	0	1	GJAF	
COc1cccc2c1CCC=C2CCCN1CCN(Cc2ccccc2)CC1	22938187	FXIGPVADHDUNGX-UHFFFAOYSA-N	376.544	4.623	0	1	GJAF	
O=C(O)C(=O)CC(=O)c1ccc(-n2c(-c3ccccc3)cc3ccccc32)cc1	28223767	GFMMCNGHORJLEH-UHFFFAOYSA-N	383.403	4.524	0	1	GJAF	
Cc1nc2c(NCc3ccc(F)cc3Cl)cc(-n3ccccc3=O)cn2c1C	40976024	UFWOHRJEMMPVKU-UHFFFAOYSA-N	396.853	4.507	0	1	GJAF	
O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2cc(OC(F)(F)F)ccc21	45349143	KOCQGSAJGZWUKE-UHFFFAOYSA-N	397.352	4.982	0	1	GJAF	
Cc1c(C(=O)Cc2ccc(-c3ccccc3)cc2)c(C)n(C)c1CCC(=O)O	82158477	FZLQNEZSYGCULW-UHFFFAOYSA-N	375.468	4.752	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=NC(C)(C)CO5)CC[C@H]4[C@@H]3CC[C@@H]12	98082915	KYTWLZPAXXXAGY-GXESYUSNSA-N	386.580	4.673	0	1	GJAF	
C[C@@H]1CC[C@@H]2c3c([nH]c4ccccc34)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2C1	137024530	ZTXBFFRIMLSCDV-KYULSIIQSA-N	384.479	4.975	0	1	GJAF	
COc1cc(C(=O)O[C@@H]2C/C=C(/C)CCCC(C)(C)[C@@H](O)/C=C\2C)ccc1O	144129502	VCQQSPUHIVJOLT-BJGBIHRXSA-N	388.504	4.780	0	1	GJAF	
FC(F)(F)c1cnc2[nH]c(-c3csc(-c4ccc5c(c4)CCO5)n3)nc2c1	587018187	YHLHVGSLAVPIDW-UHFFFAOYSA-N	388.374	4.702	0	1	GJAF	
Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(C(C)(C)C)cc4[nH]3)cc12	587038019	PBMUQCZREOPYON-LBPRGKRZSA-N	395.532	4.608	0	1	GJAF	
COC(=O)Nc1ccc(-c2nc3cc(Cl)c(OC(F)(F)F)cc3[nH]2)cc1	587243857	RZXNNNVPTUCCMB-UHFFFAOYSA-N	385.729	4.960	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1oc3ccccc3c1Br)O2	587370542	FYWCXHRDOQHTPB-IBGZPJMESA-N	386.245	4.967	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCCC(=O)O)(c1ccc(C(C)C)cc1)O2	587408559	PMSQYIYDASHLDP-HSZRJFAPSA-N	381.472	4.816	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(C)nn(-c4ccc(Cl)cc4)c1C)[C@@H](C2)C3=O	587420031	GNMBRCDGQYXLTL-HTAPYJJXSA-N	394.858	4.640	0	1	GJAF	
COC(=O)[C@@]1(C)CCc2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587524262	LBZTZWOLODVOLI-RPBOFIJWSA-N	390.479	4.552	0	1	GJAF	
Cc1ccc(-n2cccn2)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587582396	PFALLQRIQIPQOK-QPPBQGQZSA-N	398.418	4.589	0	1	GJAF	
COC(=O)Cc1[nH]c2c(C)cc(Cl)cc2c1NC(=O)OCc1ccccc1	587624663	OSCLNNIFJIGCJQ-UHFFFAOYSA-N	386.835	4.594	0	1	GJAF	
Cc1cc(C)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587770114	PDRIQNUGVMSZTI-HXPMCKFVSA-N	377.301	4.706	0	1	GJAF	
CCCOc1cccc(Cc2nc3cc(Br)c(F)c(F)c3[nH]2)c1	587779385	ZZEIMPIJPVDKFX-UHFFFAOYSA-N	381.220	4.983	0	1	GJAF	
CCOC(=O)[C@@H]1CCC[C@H]([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)C1	587792255	BEMITNWTEBRIAY-JWXAPSBJSA-N	398.316	4.533	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc3c2NCCC3)N1	587798158	UKRHGLQBQHZOIP-ODXCJYRJSA-N	389.312	4.744	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2csc(C(C)(C)C)n2)N1	587849854	BLDPKEMCNLWNJS-BJOHPYRUSA-N	383.330	4.966	0	1	GJAF	
COc1ccc(F)c(CNc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1	653764993	SDZMFQUGUIXTQD-UHFFFAOYSA-N	380.448	4.822	0	1	GJAF	
Cc1cc2c(cc1F)[C@@]1(NCC2)c2ccccc2C(=O)c2oc3cc(O)ccc3c21	962089851	HYGUJWJTBPDPDW-VWLOTQADSA-N	399.421	4.568	0	1	GJAF	
C[C@]1(c2ccc(-c3ccccc3)o2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962768851	RREPIFGJRRGAGD-UTKZUKDTSA-N	385.385	4.856	0	1	GJAF	
COC(=O)[C@H](Cc1cccc(Cl)c1)[C@@H]1c2c(F)cccc2C[C@H]2CCCN21	963105325	MCFOPOUPGKNYNT-DBXWQHBBSA-N	387.882	4.573	0	1	GJAF	
CCC[C@@]1(c2cc3ccccc3oc2=O)c2c(F)cccc2C[C@H]2CCCN21	963108841	PLEGFEVSXUEIFV-HOYKHHGWSA-N	377.459	4.996	0	1	GJAF	
C[C@H]1CN(C(=O)c2sc3ccccc3c2NCc2ccccc2)C[C@@H](C)O1	1772580593	QQCLVTADYFFZSU-IYBDPMFKSA-N	380.513	4.763	0	1	GJAF	
Cc1cc(=O)oc2cc(NC(=O)c3ccccc3NC(=O)c3ccccc3)ccc12	1772653103	BYTACWODPDSCEX-UHFFFAOYSA-N	398.418	4.606	0	1	GJAF	
Oc1c(Br)cc(Br)c2ccc(-c3ccccn3)nc12	1857656223	UTRKRGZEFUNECD-UHFFFAOYSA-N	380.039	4.527	0	1	GJAF	
CC(C)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@@H]4C(=CC=C12)C(=O)N[C@H]4C[C@@]3(C)O	2356623941	PJZFGPOCHXWXPJ-SLVMLDJXSA-N	381.560	4.703	0	1	GJAF	
Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(CCc2ccncc2)cc1	13442549	JCCSWTXRFFYGOF-UHFFFAOYSA-N	377.492	4.542	0	1	GJAF	
CNC(=O)C[C@@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	13470753	OKQVQYKHHUXADN-SFHVURJKSA-N	378.472	4.539	0	1	GJAF	
COc1ccccc1N1CCN(CC/C=C2\CCCc3c(OC)cccc32)CC1	13740666	KUQPEURUYNWBAE-AWQFTUOYSA-N	392.543	4.636	0	1	GJAF	
O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(O)cc1	13761280	KAIGNSIVVAINPQ-AATRIKPKSA-N	391.210	4.530	0	1	GJAF	
CCOc1cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2oc1=O	26572036	BUOOVYUXBVASQF-UHFFFAOYSA-N	391.423	4.777	0	1	GJAF	
COP(=O)(OC)C(Cl)(CCCc1ccccc1)P(=O)(OC)OC	29222834	NQAMDMALASVPHO-UHFFFAOYSA-N	384.733	4.874	0	1	GJAF	
CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1c(C)nn(-c2ccccc2)c1Cl	64437017	YCRMROVRQGPPDR-IBGZPJMESA-N	392.890	4.922	0	1	GJAF	
Cc1c([C@H](C)OC(=O)Nc2ccccc2)oc2nc(-c3ccc(F)cc3)nn12	66259430	XSSHNPMTMMRVST-ZDUSSCGKSA-N	380.379	4.747	0	1	GJAF	
O=C(CSc1nncnc1-c1ccccc1Cl)Nc1ccccc1Cl	95560656	PWUAWVWZUMQJRJ-UHFFFAOYSA-N	391.283	4.576	0	1	GJAF	
C[C@H](NC(=O)[C@]1(C)C(C)(C)C1(Cl)Cl)c1ccc(Br)cc1	103197149	BFRUUUGVRHNQRR-LKFCYVNXSA-N	379.125	4.846	0	1	GJAF	
CCc1nn(C)c(C(=O)NCc2ccccc2Oc2ccccc2C)c1Cl	103275619	RKTFGAJTSQFADF-UHFFFAOYSA-N	383.879	4.667	0	1	GJAF	
O=C1[C@@H]([C@@H](O)c2ccc(Oc3ccccc3)cc2)CCCN1Cc1ccccc1	103282686	BACTXILEMUXJMS-RPWUZVMVSA-N	387.479	4.951	0	1	GJAF	
CCCCCc1cc(O)c(C[C@H]2O[C@@]2(C)CCC=C(C)C)c(O)c1C(=O)O	238766278	XRQGOISNAXRYET-GCJKJVERSA-N	376.493	4.975	0	1	GJAF	
Cc1onc(-c2ccccc2)c1NC(=O)NCc1ccccc1C(F)(F)F	584905072	JOPADRLBMVFGBD-UHFFFAOYSA-N	375.350	4.991	0	1	GJAF	in-vitro
COC(=O)c1ccc(Oc2ccc3nc([C@H]4CCCC(=O)CC4)[nH]c3c2)cc1	586883946	FBFFZOIEMDZKJA-AWEZNQCLSA-N	378.428	4.759	0	1	GJAF	
Cc1cc(F)c2[nH]c(CSc3nnc(C4CC4)n3Cc3ccccc3)nc2c1	586966488	OKPSNAQHOGURIZ-UHFFFAOYSA-N	393.491	4.820	0	1	GJAF	
COC(=O)c1ccnc2[nH]c(Cc3ccc(-c4ccccc4Cl)cc3)nc12	587063677	YOZNQOHQJNKJPS-UHFFFAOYSA-N	377.831	4.656	0	1	GJAF	
N=c1[nH]ccc2nc(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)[nH]c12	587082255	KXRREBUWOXBHOM-UHFFFAOYSA-N	387.830	4.612	0	1	GJAF	
CC/C=C\CCOC(=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587345183	FALDBLIPWORTTL-HWOOXKSVSA-N	398.430	4.548	0	1	GJAF	
C[C@@]1(COCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587354482	UTBAMMFTYHBNNP-VWNXMTODSA-N	392.426	4.866	0	1	GJAF	
COc1cc(Cl)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1OC(C)C	587375876	AHNCJZSJFWLZOC-QGZVFWFLSA-N	375.852	4.733	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)(C13CC4CC(CC(C4)C1)C3)O2	587387181	NWAFWCFBRVYGBC-DVRKTHPOSA-N	380.532	4.573	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1OCCN1CCCC[C@@H]1C)O2	587396417	SBEHIGQNOCYUHX-SBUREZEXSA-N	394.515	4.537	0	1	GJAF	
Cc1cc(Cl)cnc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587554415	XHWDACMOGZQHNY-UTKZUKDTSA-N	381.815	4.626	0	1	GJAF	
CCOc1ccc(F)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568186	DMWKUSUIHMDESJ-UGKGYDQZSA-N	380.371	4.633	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(F)cc1)C1CC1	587568589	FTBSNGJNRNGUFL-NFBKMPQASA-N	376.383	4.798	0	1	GJAF	
C[C@H](c1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1)N(C)C	587571491	LHHIALQHJJTIAE-YFMCZXFPSA-N	389.451	4.718	0	1	GJAF	
CCOC(=O)c1c(C2CCN(C(=O)OC(C)(C)C)CC2)[nH]c2cccc(F)c12	587636801	JIJLJCOVBKBJGC-UHFFFAOYSA-N	390.455	4.598	0	1	GJAF	
CCCCC(=O)n1nc(-c2ccc(OCC)c(OCC)c2)c2ccccc2c1=O	587668668	BFDODVQIUYLOPK-UHFFFAOYSA-N	394.471	4.691	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(F)c(F)cc(F)c2F)N1	587717605	GIVSCCUFRBIZOD-KXHHVGMCSA-N	392.165	4.768	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3[nH]c(O)cc3c2)N1	587801969	JDOUDXMVXXFYBI-GIGQVBGESA-N	389.268	4.573	0	1	GJAF	
O=C(COc1ccc(Cl)c(Cl)c1)n1nc2cc1Oc1ccc(F)cc1-2	587873552	DPTSWBGMAGQUMI-UHFFFAOYSA-N	379.174	4.821	0	1	GJAF	
COc1ccc([C@H](O)[C@H](C)c2nc3cc(Br)cc(Cl)c3[nH]2)cc1	587938323	UXZDKDOUTRRALD-XXFAHNHDSA-N	395.684	4.825	0	1	GJAF	
CCC[C@@H](Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O	653807514	IQXVFJOGYQBIKG-INIZCTEOSA-N	393.405	4.679	0	1	GJAF	
Cc1noc(C)c1-c1ccc(F)c(COc2ccc(CCC(=O)O)c(F)c2)c1	653841685	YGMBZCXYSXAVJX-UHFFFAOYSA-N	387.382	4.833	0	1	GJAF	
CSc1ccc([C@@]2(CC(C)(C)C(=O)O)NCCc3cc(C)c(F)cc32)cc1	962090995	KEQIZVJSJMPQET-JOCHJYFZSA-N	387.520	4.746	0	1	GJAF	
CC(C)Oc1ccc2c(c1)CCN(Cc1ccc([C@H](C)NC(=O)C3CC3)cc1)C2	1772620283	BPJFSJVJVCJYAR-SFHVURJKSA-N	392.543	4.619	0	1	GJAF	
Nc1c[nH]c2cc(Cl)ccc2c1=NCCCNCC12CC3CC(CC(C3)C1)C2	1857640966	GYNQHGDPIWAOLC-UHFFFAOYSA-N	398.982	4.500	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NC[C@H](O)CC	4212331	IYLMKVJIZRRUOL-CEMLEFRQSA-N	388.552	4.711	0	1	GJAF	
COc1ccc([C@@H]2CCN(C(=O)NCc3ccccc3)C2)cc1OC1CCCC1	13741114	GFTKAPJCTHRDHD-HXUWFJFHSA-N	394.515	4.716	0	1	GJAF	
O=C1NC[C@H](c2ccccc2)C12CCN(C1(c3ccccc3)CCCCC1)CC2	13982662	NIYJVXAHKUYVGS-HSZRJFAPSA-N	388.555	4.842	0	1	GJAF	
COc1ccc(OC)c(CNc2[nH]nc3cccc(Oc4ccccc4)c23)c1	28460057	IZSSXVOTZNFJIV-UHFFFAOYSA-N	375.428	4.985	0	1	GJAF	
CC[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1ccccc1OC	38394250	YKMHUVRYCCGBDD-DLBZAZTESA-N	389.586	4.956	0	1	GJAF	
Cc1nn(-c2ccccc2Cl)cc1CN1CCC2(CC1)OCc1ccccc12	40394863	ZPSDDNFVGAEGDY-UHFFFAOYSA-N	393.918	4.856	0	1	GJAF	
Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cccc(F)c3o2)cc1	45347871	RODYQLOWOJNWME-UHFFFAOYSA-N	376.387	4.960	0	1	GJAF	
O=C(C[C@@H](C(=O)Nc1ccccc1)N1CCCCC1)c1ccc2c(c1)CCCC2	45365198	FSCZFBMLFOGLPT-QHCPKHFHSA-N	390.527	4.631	0	1	GJAF	
Brc1ccc(COc2ccc([C@H](C3CC3)n3cncn3)cc2)cc1	96938141	HVOWCUZCZGOBHP-IBGZPJMESA-N	384.277	4.619	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1ccc2ccccc2n1	98176749	ADMREWYBXXZUMI-LJQANCHMSA-N	376.456	4.506	0	1	GJAF	
CC(C)Nc1nnc(-c2cc3c(-c4nccc(C5CC5)n4)c[nH]c3cc2F)o1	203729305	VBXJPSXXVSLXSF-UHFFFAOYSA-N	378.411	4.512	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2cccc(C)c2)n1	299876229	FHDNYLSZHZFXFR-KURKYZTESA-N	380.536	4.781	0	1	GJAF	
CCCC(Br)(CCC)c1nc2cc(Br)ncc2[nH]1	586971437	RVUOUBQXEDBADB-UHFFFAOYSA-N	375.108	4.911	0	1	GJAF	
C[C@@]1(c2ccsc2C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587375298	MJAUPGXGJNMQEM-UWJYYQICSA-N	398.411	4.565	0	1	GJAF	
CC(=O)N1C[C@@H]2CC[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3cccc1c32	587518825	QOBNDPNGEUWJPK-GKVSMKOHSA-N	387.479	4.670	0	1	GJAF	
C/C=C/C[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C[C@@H]1CC(=O)OC	587525478	PCYCDQCEONCRIA-DLFIEUQLSA-N	382.500	4.825	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ncc(Cl)cc1Cl	587543950	CQNFNTBKIIFVJC-DNVCBOLYSA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCCCF)cc1	587556814	OYEUHWCBHSTJFE-NZQKXSOJSA-N	394.398	4.834	0	1	GJAF	
C[C@]1(CCc2ccccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587569550	RBAZCTGRMZWAAM-NZQKXSOJSA-N	378.399	4.884	0	1	GJAF	
COc1cccc2c1CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602146	WVJDNMXGGGGEBG-QPPBQGQZSA-N	388.419	4.594	0	1	GJAF	
COC(=O)c1[nH]c2cccc(F)c2c1C(=O)c1c(Cl)ccc(F)c1Cl	587633435	BXNCVNYKEYAQKU-UHFFFAOYSA-N	384.165	4.771	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCCF)c2)N1	587722493	ZCCZRYZCXKCMRX-ZMZPIMSZSA-N	382.248	4.560	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc([C@@H](C)N(C)C)cc2)N1	587743410	WNMFUYSSRRYVNZ-VFGMZZLHSA-N	391.328	4.834	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(N3CCCC3)c2)N1	587764104	CDJIHLZWSRRVAA-XCLFUZPHSA-N	389.312	4.812	0	1	GJAF	
Fc1ccc2c(c1)-c1cc(n(-c3cc(C(F)(F)F)nc(-c4cccnc4)n3)n1)O2	587874275	SGALDSPBANSCTN-UHFFFAOYSA-N	399.307	4.655	0	1	GJAF	
O=C(Nc1nccs1)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F	653702393	BVNWKOFRSDYKKW-UHFFFAOYSA-N	380.351	4.748	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1c(F)cccc1C(F)(F)F)N(C)[C@@H](C)C2	962632078	OMHRRTKXQWEQSB-VOJFVSQTSA-N	383.385	4.828	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@H](c1coc(-c2cccc(Cl)c2)n1)NCC3	963070475	VGRGHWYPURFYRI-NRFANRHFSA-N	391.858	4.787	0	1	GJAF	
NCCN(C(=O)c1c(Cl)cc(Cl)cc1Cl)c1ccc(Cl)cc1	1772609102	ZZUMXGWTTXODSI-UHFFFAOYSA-N	378.086	4.906	0	1	GJAF	
O=C1Nc2ccc(Cl)cc2C1=Cc1c(-c2ccccn2)nc2sccn12	1857624472	LOIPEDUQTFUWOW-UHFFFAOYSA-N	378.844	4.604	0	1	GJAF	
CC(C)[C@@H]1CC(=O)c2nnn(-c3cc(F)c(-c4ccccc4F)c(F)c3)c2C1	1911577107	CKUYTADQKNEGIH-LBPRGKRZSA-N	385.389	4.753	0	1	GJAF	
CO[C@@H](CNC(=O)C=Cc1ccccc1)c1ccc(OCCC=C(C)C)cc1	2356377662	IBBVKHJRQTXWQU-QHCPKHFHSA-N	379.500	4.939	0	1	GJAF	
CCSc1nc2ccc(OCCC3CCN(c4ccc(C)nn4)CC3)cc2o1	3633511	ICMXBQBAFXTVDE-UHFFFAOYSA-N	398.532	4.724	0	1	GJAF	
CCOC(=O)c1cnc2c(cnn2/C=C/c2ccccc2)c1NCc1ccccc1	13491865	YVGKTGCCZBXQRK-BUHFOSPRSA-N	398.466	4.848	0	1	GJAF	
Cc1ccc(Cc2cnc(SCCCCCCc3ccccc3)[nH]c2=O)cn1	27316792	VQDFWQAMYLRGCX-UHFFFAOYSA-N	393.556	4.959	0	1	GJAF	
CCc1c(C)[nH]c(=O)c(NC(=S)Nc2ccccc2)c1Cc1cccc(C)c1	28107148	JCWPMVZXLZRWNH-UHFFFAOYSA-N	391.540	4.954	0	1	GJAF	
CCOC(=O)c1ccc(-c2nn(Cc3ccc(OC)cc3)c3ccccc23)cc1	29062616	ZMRWHYHTVJIXKS-UHFFFAOYSA-N	386.451	4.937	0	1	GJAF	
CN(C(=O)c1ccccc1)C1CCN(Cc2ccc3cc(F)ccc3c2)CC1	29123491	PJFNGXMYVBZEKR-UHFFFAOYSA-N	376.475	4.716	0	1	GJAF	
CCCCc1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1	29238384	XGRVWFDNMZPBHR-UHFFFAOYSA-N	395.406	4.598	0	1	GJAF	
COc1c(OC)c(OC(=O)C(C)C)c2cc(C)c(C)cc2c1OC(=O)C(C)C	29315374	CCVBSGYZAYIYEN-UHFFFAOYSA-N	388.460	4.597	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	40164253	DXOCDBGWDZAYRQ-RBHOVSGKSA-N	390.564	4.686	0	1	GJAF	endogenous,in-man
Cc1ccc(Nc2nccc(NC[C@H](O)c3ccc(C(F)(F)F)cc3)n2)cc1	45226972	XDQFJYHJZWZKPI-KRWDZBQOSA-N	388.393	4.693	0	1	GJAF	
O=C(CCSc1nnc(-c2cccnc2)o1)Nc1c(Cl)cccc1Cl	54439155	KLJJVVPXGNDKPX-UHFFFAOYSA-N	395.271	4.559	0	1	GJAF	
O=C(c1ccc(OC(F)(F)F)cc1)c1ccn(-c2cc(F)c(O)c(F)c2)c1	95597866	FJCMMMKGICLZLZ-UHFFFAOYSA-N	383.272	4.591	0	1	GJAF	
Cn1cc(-c2cc(-c3ccc(F)nc3)ccc2OCC2CC2)c2cc[nH]c2c1=O	146356787	OMJNRHJWPMTRLF-UHFFFAOYSA-N	389.430	4.524	0	1	GJAF	
CCCc1cc(=O)oc2cc(OCCN3CCCCC3)c3c(c12)OC(C)(C)C=C3	169336468	BBYIITCVBSZIPY-UHFFFAOYSA-N	397.515	4.794	0	1	GJAF	
O=S(=O)(c1ccccc1)C1(CCCN2CC[C@H]3CCCC[C@H]3C2)CCC1	201383133	WBTGQZOEBYBJGN-UXHICEINSA-N	375.578	4.675	0	1	GJAF	
Cc1noc(C)c1-c1ccc2c(c1)[C@](CCCN(C)C)(c1ccccc1)C(=O)N2	219461817	UPPHLHGRXCOSOL-DEOSSOPVSA-N	389.499	4.538	0	1	GJAF	
CCOc1n[nH]c(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)c1Br	586980434	ZBQBIRUUAHECAB-UHFFFAOYSA-N	399.248	4.907	0	1	GJAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(C)cc3[nH]2)c1	587051026	UEIJBNYKYPGPBV-KTKRTIGZSA-N	396.878	4.915	0	1	GJAF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(Br)ncc3[nH]2)c1	587051622	QELNWIINYRSHTM-UHFFFAOYSA-N	393.672	4.635	0	1	GJAF	
COC(=O)c1ccc(O)c(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c1	587096610	FNLQRYTYBVVHHR-UHFFFAOYSA-N	395.414	4.914	0	1	GJAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cccc(Cl)c2[nH]1	587112381	JBYFOBVRGMXRTC-KRWDZBQOSA-N	381.785	4.635	0	1	GJAF	
COc1cncc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12	587159663	SAWQJARBEYEQBQ-LJQANCHMSA-N	383.810	4.927	0	1	GJAF	
C[C@]1(c2cc(F)ccc2N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339686	WLFZAJPCUZONCL-RBBKRZOGSA-N	381.378	4.527	0	1	GJAF	
Cc1ccc(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)nc1	587340831	UJXZNGSZIUWTLV-GMAHTHKFSA-N	377.415	4.595	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(Cc3[nH]c4ccccc4c3C2)[C@H]1c1ccc(F)cc1	587345698	JVCVILRKULURFA-ZCYQVOJMSA-N	399.421	4.909	0	1	GJAF	
C[C@]1(c2cccc(C(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587355449	UXRGMYUXZMNGBZ-NZQKXSOJSA-N	392.382	4.504	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C\N(C)C)(c1cc(Cl)cc(Cl)c1)O2	587377411	HYCKUNTUMYTSER-BBIZLLLXSA-N	391.298	4.820	0	1	GJAF	
COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1SC(F)(F)F	587383951	XUHPPACKWFQGCA-CQSZACIVSA-N	383.391	4.904	0	1	GJAF	
CCOC(=O)c1ccc(-c2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)cc1	587407200	ARVKWBLBYPGJHT-OAQYLSRUSA-N	391.423	4.720	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(C)nn(-c3ccccn3)c1Cl)CC2=O	587461498	MXQJNHAPJXGCBZ-QGZVFWFLSA-N	397.862	4.594	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(C(=O)c1ccc(C(F)(F)F)cc1)CC2=O	587464222	LUBUDOPUFDTVDA-HXUWFJFHSA-N	392.373	4.970	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]3CN(Cc4ccccc4)C[C@@H]31)CC2=O	587485768	KIRZFKWNHAFTSG-DHTSOJEISA-N	391.511	4.591	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@H]([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C1	587517279	KIJAKGCHPKZLTC-WAIKUNEKSA-N	385.504	4.546	0	1	GJAF	
CC(C)c1cc(O)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587605927	BUPODIHWWWUYQQ-NFBKMPQASA-N	376.408	4.924	0	1	GJAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc2ccccc2n1	587657407	VYDBUGMXJNTLDY-UHFFFAOYSA-N	385.373	4.879	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)c2ccccc2F)N1	587728098	QZDRNUHEXJAZIC-WLRWDXFRSA-N	394.259	4.750	0	1	GJAF	
CCCc1[nH]nc2c1[C@@H](c1ccc(OC)cc1)c1c(nc3c(c1N)CCCC3)O2	1772576159	QQODPMDKMIWRMR-GOSISDBHSA-N	390.487	4.513	0	1	GJAF	
O=C(NC1CCN(C/C=C/c2ccccc2)CC1)c1ccc(Cl)cc1Cl	1772602398	BXIRJEUENUYXJG-QPJJXVBHSA-N	389.326	4.901	0	1	GJAF	
CCC(C)(C)c1ccc(OCCCCN2CCN(c3cccnc3)CC2)cc1	1857745394	FJKDSAMSRMUCBY-UHFFFAOYSA-N	381.564	4.750	0	1	GJAF	
CC1=CC[C@@H]2[C@H](CC[C@@H](O)C2(C)C)[C@]1(C)COc1ccc2ccc(=O)oc2c1	2356391162	SFOGGSRHTFZOTM-RRZZWSPOSA-N	382.500	4.941	0	1	GJAF	
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](CC)[C@@H](C)[C@H]3O	6381581	XOWABSPOTMPCPU-KPAZRMRSSA-N	384.472	4.770	0	1	GJAF	
CC(C)Cn1c2cc(C(F)(F)F)ccc2c2oc(C(=O)N3CCOCC3)cc21	26380597	KDVZFUXHQUOXTN-UHFFFAOYSA-N	394.393	4.535	0	1	GJAF	
Cc1cnc([C@H](CO)Cc2cccc3ccccc23)cc1OCc1ccccn1	27617336	BZQPVACYCHQWEX-NRFANRHFSA-N	384.479	4.836	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=N)CC[C@@]4(C)[C@@H]3CC[C@]12C	29409466	RYXWOTWGMGJXLJ-WTNFDHGDSA-N	387.612	4.785	0	1	GJAF	
Cc1cc2c(s1)c1cnn(Cc3ccc(-c4ccccc4)cc3)c(=O)c1n2C	36380400	DLSBLIJOMWKUCI-UHFFFAOYSA-N	385.492	4.973	0	1	GJAF	
COc1ccc(-c2ccccc2)cc1NC(=O)NC(C(F)(F)F)C(F)(F)F	68573431	KEHGHVPZKPRTCL-UHFFFAOYSA-N	392.299	4.977	0	1	GJAF	biogenic
CCCCN(CCCC)C(=O)C(Br)(C(F)(F)F)C(F)(F)F	68573975	XYZQSEQYTVWIMH-UHFFFAOYSA-N	386.174	4.674	0	1	GJAF	biogenic
CCN(Cc1coc(-c2ccc(C)cc2)n1)[C@@H]1CCN(Cc2ccccc2)C1	72185912	GEUIYMHOHHTLAE-HSZRJFAPSA-N	375.516	4.746	0	1	GJAF	
CC1(C)C=C(C(C)(C)CCOc2c3ccoc3cc3oc(=O)ccc23)OC1=O	95485990	RAITZEOXMLVQEI-UHFFFAOYSA-N	382.412	4.801	0	1	GJAF	biogenic,in-vitro
CN(C)C(=O)O[C@H](c1cnccc1Br)c1cccc2ccccc12	103198780	XZLGPVAQAOUJKX-SFHVURJKSA-N	385.261	4.785	0	1	GJAF	
C[C@H]1C[C@H]2[C@@H]3CC=C(c4cncc(F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O	141023165	VVTBIWDXNCOYKZ-LIVUOYGFSA-N	399.550	4.979	0	1	GJAF	
CCCc1nc(Nc2ccc(CC(=O)O)cc2)nc(-c2ccc(Cl)s2)n1	143501555	ADCHOQAYGTVXGG-UHFFFAOYSA-N	388.880	4.577	0	1	GJAF	
O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3ccncc3)n2)CC1	299819320	BWVSJNJIHSBPIO-RUCARUNLSA-N	388.471	4.509	0	1	GJAF	
Ic1cccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12	586884481	QGBJBAAQQZWVQX-UWCDFFNFSA-N	378.257	4.635	0	1	GJAF	
C[C@]1(c2cc(C(=O)O)cs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587375202	LNBUAGHNDHYMHE-WIYYLYMNSA-N	398.411	4.565	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Br)cc(Cl)c1F)O2	587381287	GJPCAEKBTCDSMM-CQSZACIVSA-N	384.632	4.839	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1nc(C)c(Br)s1)CC2=O	587493437	HJMXGILEZWQGOD-ZDUSSCGKSA-N	382.279	4.579	0	1	GJAF	
COc1cccc2c1[C@]1(CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587600103	LAVFMUGZUBNPGU-QPPBQGQZSA-N	388.419	4.594	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCCC2)s1	587612588	LWAAIISEVPVZLQ-UGKGYDQZSA-N	393.464	4.757	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2scnc2c1	587619593	TVTFQJIKNLGDLE-WIYYLYMNSA-N	375.405	4.705	0	1	GJAF	
Cc1nn(C)cc1-c1[nH]c2cc(Cl)c(F)cc2c1C(=O)C(F)(F)Cl	587629228	ZFMSVDXNVAPWDM-UHFFFAOYSA-N	376.165	4.684	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)cccc2N(C)C)N1	587692327	KGBAXMRVPLPUGY-MGNBDDOMSA-N	397.719	4.931	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc(C(F)(F)F)cs2)N1	587717048	WRDCSOUQFDHGOS-SREIQFSDSA-N	395.219	4.687	0	1	GJAF	
CCC[C@]1(c2c(C)n[nH]c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587802821	NWLFWHSFPPDYAV-YPMLDQLKSA-N	380.305	4.506	0	1	GJAF	
CC(C)n1ncc2c(C(=O)Nc3ccccc3F)cc(-c3cncs3)nc21	1772643257	KGGUAEXQWVKWDD-UHFFFAOYSA-N	381.436	4.527	0	1	GJAF	
CCOC(=O)c1c(-c2ccc(Br)cc2F)oc2ccc(O)cc12	1857771141	INGCYRRUAHPTRC-UHFFFAOYSA-N	379.181	4.884	0	1	GJAF	
Nc1ccccc1NC(=O)c1ccc(-c2ncc(CN3CCCCC3)s2)cc1	3818920	MNODIKQCUVLSDW-UHFFFAOYSA-N	392.528	4.631	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)[C@H]1C(=O)N2c3ccccc3Oc3cccc1c32	26168866	AAYPZLOEOKAQDK-SFHVURJKSA-N	376.799	4.846	0	1	GJAF	
CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3cccs3)[C@@H]1C2	26476987	OLCCPHIGQVHWDI-UDOWMFRQSA-N	375.534	4.730	0	1	GJAF	
Cn1c(-c2ccccc2Br)nnc1-c1ccccc1C(F)(F)F	29042508	MBOZUGMFGFMJRX-UHFFFAOYSA-N	382.183	4.930	0	1	GJAF	
OCCNc1ccc2c3c(cccc13)CN(c1cccc(Br)c1)C2	43064625	YGZOUCNBYBLIBU-UHFFFAOYSA-N	383.289	4.527	0	1	GJAF	
CN1CCN([C@H]2Cc3ccccc3Sc3ccc(-c4ccncc4)cc32)CC1	64527420	UJKKBRMKWCZNQF-QFIPXVFZSA-N	387.552	4.744	0	1	GJAF	
O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)c1cccc(C(F)(F)F)c1	95561102	BRFOGQVFBWDQGX-UHFFFAOYSA-N	398.344	4.793	0	1	GJAF	
Cc1ccc(/C(=C/C(=O)NCCc2ccccc2)c2ccnc(Cl)c2)cc1	103187198	XDZMAFRNCWFKEY-PGMHBOJBSA-N	376.887	4.834	0	1	GJAF	
Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(F)c3)cc21	139732592	DNXGARQZYYYGKE-UHFFFAOYSA-N	392.386	4.782	0	1	GJAF	
CCCCNC(=O)[C@@H]1c2ccccc2C(=O)N1C[C@H](C)c1ccc(Cl)cc1	142354521	WUKUWTPQBFXVJN-YWZLYKJASA-N	384.907	4.557	0	1	GJAF	
OB1OCc2ccc(-n3cc(Sc4ccc(Cl)cc4)c4ccccc43)cc21	205273748	ZTKZCVKKXHHVKW-UHFFFAOYSA-N	391.688	4.653	0	1	GJAF	
O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(F)cc3[nH]2)C[C@H]2CCCC[C@H]21	587026890	MYDUBPDZJXFBQC-ZMYBRWDISA-N	383.492	4.838	0	1	GJAF	
Clc1cnn(COc2cccc(-c3nc4c(Cl)cnc(Cl)c4[nH]3)c2)c1	587081841	HJCRJTBOZNNIPM-UHFFFAOYSA-N	394.649	4.818	0	1	GJAF	
C[C@]1(c2cccnc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331224	PVMYQMDYJBCKAB-WIYYLYMNSA-N	383.806	4.854	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@H]2c2ccccn2)[C@@H]1c1ccc(F)cc1	587334075	DNVBKZDEVWEJFY-KWOQKUFVSA-N	389.426	4.992	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(-c3ccccc3)nc3c(C)cccn13)O2	587393453	GPRICMOFKBOHDF-HXUWFJFHSA-N	383.451	4.907	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1ccccc1CC)CC2=O	587471547	SYWAWBGBJAPOBH-HSZRJFAPSA-N	381.472	4.660	0	1	GJAF	
CCOC(=O)C[C@@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587500861	DMFLCJAKVZPVIW-HSZRJFAPSA-N	382.431	4.518	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587514354	WRUQFSSAPDWTDB-HJPURHCSSA-N	385.504	4.737	0	1	GJAF	
Cc1nc(-c2cnccn2)sc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587533204	VCFZZCBKSOQSSA-QFIPXVFZSA-N	391.496	4.668	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCc1nc(Cl)ccc12	587550853	CGACWIAMAHTLHC-UGKGYDQZSA-N	393.826	4.634	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCC(F)F	587556443	OJNNEDCSAKGCIK-UGKGYDQZSA-N	398.361	4.739	0	1	GJAF	
COc1cccc(CC[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1F	587725567	DYVDWWYAXDIWSK-DIFFPNOSSA-N	396.275	4.944	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cnn(C3CCCC3)c2)N1	587763498	JOUALUHRCHMJNL-CWTRNNRKSA-N	392.316	4.698	0	1	GJAF	
CC(C)Oc1ncccc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587771402	SCRLETNFSGMYKP-HXPMCKFVSA-N	393.300	4.568	0	1	GJAF	
Cc1ccc2oc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)cc2n1	587778670	OAQYCTZPVNELHD-NSPYISDASA-N	389.268	4.836	0	1	GJAF	
CCCCCCNC(=S)n1nc(-c2ccccc2C(F)(F)F)cc1OC	587863410	IRHAPLFGKWLTPM-UHFFFAOYSA-N	385.455	4.880	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nc(-c2ccncc2)nc(C)c1C	587871126	AYYLQBQGZWHZLZ-UHFFFAOYSA-N	389.434	4.546	0	1	GJAF	
COC(=O)c1ccc2nc(C3(c4ccc(OC)cc4)CC4(CCC4)C3)[nH]c2c1	587936683	YHMOATFIFBXHTP-UHFFFAOYSA-N	376.456	4.608	0	1	GJAF	
Cc1noc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1F	653842881	WSWQIAAIHPPSAZ-UHFFFAOYSA-N	387.382	4.833	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@@H]([C@H](c1ccccc1)c1ccc(F)cc1)NCC2	962932562	RKCLPMUEHIMLST-RPWUZVMVSA-N	388.486	4.546	0	1	GJAF	
CCOC(=O)CCC[C@@]1(c2ccccc2F)c2c(F)cccc2C[C@H]2CCCN21	963110524	VPVVSQYCVIAHSS-HOYKHHGWSA-N	399.481	4.962	0	1	GJAF	
O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2F)CC1	1202300117	AXQWAOFRIRMEQQ-UHFFFAOYSA-N	395.400	4.631	0	1	GJAF	
COc1ccc(CN2CCC(F)(F)[C@H](CCc3ccccc3)C2)cc1OC	1772621665	KECQPWYOWBZQBB-LJQANCHMSA-N	375.459	4.794	0	1	GJAF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(=O)[C@@H](C)[C@H]5[C@@]4(C)CC[C@@H]32)C1	2356727697	OWDSQNAIMXYQHD-BNCXTEEUSA-N	386.532	4.669	0	1	GJAF	
COC(=O)c1ccccc1-n1ccc2c3ccc(Br)cc3nc-2c1	2356813268	CFDHLNHAZQXPNY-UHFFFAOYSA-N	381.229	4.679	0	1	GJAF	
O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)O[C@@H](C1CCCCC1)C2	72136677	LWQXCNBRBXZHDG-WBVHZDCISA-N	376.909	4.697	0	3	GJAF	
COC(=O)Cc1nc(Nc2ccc(F)c(Cl)c2)c2c(C)c(C)sc2n1	756890	XTPVOBQTRACZEE-UHFFFAOYSA-N	379.844	4.560	0	1	GJAF	
COc1ccc2c(c1C)C=C[C@]13O[C@]4(OC(C)(C)[C@@H](C)[C@H]4O)[C@@H](C)[C@H]1CC[C@]23C	13308902	XANOSTKMMIEIMI-XJOOGWOKSA-N	398.543	4.605	0	1	GJAF	
CN1CCCC[C@H](Oc2c(-c3ccccc3)c(=O)[nH]c3cc(Cl)ccc23)C1	26578395	ODMOLJWKVJDESM-KRWDZBQOSA-N	382.891	4.712	0	1	GJAF	
CCCC[C@H](O)C1=CC[C@@]23CCN(CC4CC4)[C@@H](Cc4ccc(OC)cc42)[C@H]3C1	27720022	SUMQXEVYTGKYAA-KEVKATSASA-N	395.587	4.861	0	1	GJAF	
O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1CSCCOc1ccccc1	28097379	ZJAWFUBPEDMNMB-YWUFZFQUSA-N	390.545	4.793	0	1	GJAF	
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(=O)N(C)C)ccc21	28571627	GWNPJZXWVMSYBY-LIRRHRJNSA-N	377.315	4.881	0	1	GJAF	
C[C@@H](Nc1cc(-c2ccccc2)nc2c(Br)cnn12)c1cccnc1	28959149	JRLRXFQMXMWKNG-CYBMUJFWSA-N	394.276	4.727	0	1	GJAF	
O=C1[C@H](Cc2ccccc2)NC/C=C/C[C@@H](c2ccco2)N1Cc1ccccc1	61949612	FEOKNKSGMNNDFL-NNPCULKXSA-N	386.495	4.510	0	1	GJAF	
O=C1CS[C@@H](c2ccccc2)N1CCNc1ccnc2cc(Cl)ccc12	72105424	XVUUYUNCYPMVDI-FQEVSTJZSA-N	383.904	4.574	0	1	GJAF	
CC(C)NCc1c(C(=O)N[C@@H](C)C(C)C)noc1-c1ccc(C(F)(F)F)cc1	72177906	JTRMDEAPHOUQLT-ZDUSSCGKSA-N	397.441	4.633	0	1	GJAF	
Cc1cc(/C=C/c2cccc(C(=O)O)c2)cc(Cl)c1OC[C@@H]1CCCNC1	84688016	NFVGVPCUJSUKEQ-LKGOPFMKSA-N	385.891	4.895	0	1	GJAF	
COC(=O)[C@@H]1[C@@H](c2ccc(/C=C/Cc3ccccc3)cc2)C[C@H]2CC[C@H]1N2C	100921458	IOQBOELZPGCGID-PBNVMQQKSA-N	375.512	4.682	0	1	GJAF	
Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)Nc2ccccc2)cn1	142506381	RIROWDADQRKVQH-UHFFFAOYSA-N	385.423	4.876	0	1	GJAF	
Cc1cccnc1N1CCC(C(=O)N(CC2CC2)c2ccc(Cl)cc2)CC1	169303544	CXHMRIWXUWMMEE-UHFFFAOYSA-N	383.923	4.703	0	1	GJAF	
Cc1cc2c(NC(=O)N[C@@H]3CC[C@H](c4nc(C)cs4)C3)c(F)ccc2cn1	169704985	KJNMEDAWCQXQQL-DZGCQCFKSA-N	384.480	4.905	0	1	GJAF	
COC(=O)c1ccc2nc(-c3ccc(-c4cccc(OC)c4)cc3Cl)[nH]c2n1	587051618	FJXDUKAEZDXOJA-UHFFFAOYSA-N	393.830	4.741	0	1	GJAF	
FC(F)(F)c1cc(Cc2nc3c(Cl)ncnc3[nH]2)cc(C(F)(F)F)c1	587110102	NFGJELAUSLDKPB-UHFFFAOYSA-N	380.679	4.635	0	1	GJAF	
COc1ccc(C(=O)c2ccccc2-c2nc3c(C)nc(C)cc3[nH]2)cc1F	587143931	FQXISASNGUVUEO-UHFFFAOYSA-N	375.403	4.620	0	1	GJAF	
N=c1ncc(-c2cccc(-c3nc4cc(C(F)(F)F)cc(Cl)c4[nH]3)c2)c[nH]1	587253758	DKDHTZARWMIUIY-UHFFFAOYSA-N	389.768	4.772	0	1	GJAF	
Cc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1N	587335639	LXQDBPNFSXKARP-GMAHTHKFSA-N	377.415	4.696	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3cc(NC(=O)OC(C)(C)C)ccc31)O2	587388436	BUEUSZLLSMDFCX-HSZRJFAPSA-N	394.471	4.731	0	1	GJAF	
COc1ccc(OC)c([C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c1	587401369	WWLXVBDHVBGLJF-XMMPIXPASA-N	389.451	4.503	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1nc3ccc(Br)cc3s1)O2	587415773	XEJLTOPTXYJMDC-CQSZACIVSA-N	389.274	4.656	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(N4CCCCCC4)cc1)[C@@H](C2)C3=O	587445026	TZUNHUHXJFNLSH-GBXCKJPGSA-N	377.484	4.738	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C(C)(C)C)cc(C=O)c1O)CC2=O	587487728	HXILSSUQOUMLBO-HXUWFJFHSA-N	382.456	4.867	0	1	GJAF	
CSC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608498	REWLZLBXZAJFHP-DENIHFKCSA-N	378.449	4.612	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@H](C(F)(F)F)CC2)N1	587716248	CZYMBUOVZAFBED-BPYAMOTFSA-N	378.207	4.846	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(/C=C/c2ccccc2O)N1	587831424	HHKKCRBXIJWSDK-MOXOXSOXSA-N	376.269	4.757	0	1	GJAF	
Cc1ccc2c(c1C)[C@]1(CCO2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587832728	CGIKMKCBGNHDCJ-YUNKPMOVSA-N	390.296	4.765	0	1	GJAF	
CSc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587847599	UTGQEGZNULHTNV-HUTHGQBESA-N	382.298	4.639	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc3ccccc3s2)N1	587859960	ZHQUUXGNPXNRPS-XXFAHNHDSA-N	377.282	4.822	0	1	GJAF	
CC[C@H](c1ccc(OC)c(OC)c1)c1nc2c(C)c(Br)cnc2[nH]1	587926111	HPZZQRJCCTZTKU-GFCCVEGCSA-N	390.281	4.588	0	1	GJAF	
COc1cccc([C@@H](C)Cc2nc3c(Cl)c(Br)cnc3[nH]2)c1	587932940	XJRRLNFXFLUPLA-VIFPVBQESA-N	380.673	4.729	0	1	GJAF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	587960745	BBULIMFRXUMCCQ-YUMQZZPRSA-N	375.188	4.502	0	1	GJAF	
C[C@H]1CCc2cc(-c3ncccc3Cl)ccc2N1C(=O)c1ccc(O)cc1O	653662267	BSLIZBUPULPNHQ-ZDUSSCGKSA-N	394.858	4.795	0	1	GJAF	
Nc1c2c(nc3c1[C@H](c1ccccc1)c1c(-c4ccco4)n[nH]c1O3)CCCC2	1772635408	QABDFHINGORBEC-KRWDZBQOSA-N	384.439	4.812	0	1	GJAF	
CC(C)=CCOc1cc(=O)n(CCCO)c2c1C[C@@H](CC=C(C)C)C(C)(C)C2	1857614830	FRVRPMLMVOELJX-LJQANCHMSA-N	387.564	4.673	0	1	GJAF	
O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OC2CCCCC2)[C@H]1c1ccccc1	1857772113	KVRPLCLCJWQZCI-CMOCDZPBSA-N	378.468	4.761	0	1	GJAF	
Cn1c(O)c(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)c(=O)c2ccccc21	3846515	JHIDKRIJVKWACH-QFIPXVFZSA-N	395.462	4.600	0	1	GJAF	biogenic
CCSc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1	13525180	CGWQUOKSCDOWTG-UHFFFAOYSA-N	392.933	4.708	0	1	GJAF	
Cc1ccccc1N1CCN(Cc2cccc([C@H](O)C3CCCCC3)c2)CC1	27423725	SOUJESDETDCEAS-RUZDIDTESA-N	378.560	4.931	0	1	GJAF	
CN(CCOc1ccc(-c2ccccc2)cc1-c1ccccc1F)CC(=O)O	28958340	YRDVMUONDJEIRM-UHFFFAOYSA-N	379.431	4.555	0	1	GJAF	
O=C(O)c1c(O)c(-c2ccc(-c3ccc(O)cc3)cc2)nc2ccc(F)cc12	34803343	DWMFJQKWKJXEFX-UHFFFAOYSA-N	375.355	4.817	0	1	GJAF	
O=C(Nc1cccc(-c2ncc[nH]2)c1)N1CCC(Oc2ccccc2Cl)CC1	40879274	AJZQBSNOVVDJSX-UHFFFAOYSA-N	396.878	4.805	0	1	GJAF	
COc1ccc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccc(Cl)cc32)cc1	40896113	WAZQGAQDJSTRRR-MRXNPFEDSA-N	376.909	4.937	0	1	GJAF	
N=C(NCCC(c1ccccc1)c1ccccc1)SCCCc1c[nH]cn1	43078165	WWTASRSHEGBDMT-UHFFFAOYSA-N	378.545	4.822	0	1	GJAF	
CCc1ccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)cc1	45498302	ULZSRYYHCDZHHQ-UHFFFAOYSA-N	393.834	4.830	0	1	GJAF	
FC(F)(F)Oc1cccc(-c2nc3c(NCCc4ccncc4)nccc3[nH]2)c1	82082167	DDECHUXOTSYXGR-UHFFFAOYSA-N	399.376	4.573	0	1	GJAF	
O=c1c(-c2ccccc2C(F)(F)F)cc(-c2ccccn2)cn1-c1cccnc1	95558239	QLJIDZFJNALBLL-UHFFFAOYSA-N	393.368	4.980	0	1	GJAF	
COc1cccc([C@@H]2C3=C(O)CCCC3=Nc3nc(SC(C)C)nc(O)c32)c1	100703311	WQHZYGAQKKGTTK-MRXNPFEDSA-N	397.500	4.905	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)NCC[C@]34C)[C@@H]1CC=C2c1cncc(F)c1	144232879	LDLDZCLEBTXUCQ-MNQDEWJPSA-N	382.523	4.983	0	1	GJAF	
CN(C(=O)c1ccccc1Cl)[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	169324194	FVNUJIRBOZRJNL-BTYIYWSLSA-N	393.918	4.655	0	1	GJAF	
C[C@@H](NC(=O)Nc1cc2[nH]nc(Nc3ccc(F)cc3)c2cn1)c1ccccc1	210820923	NSQICHMRNRJVKR-CYBMUJFWSA-N	390.422	4.723	0	1	GJAF	
C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2C(=O)Nc1ccccc1	261179613	VSFAEOLUWMPHBZ-RKRMHJIESA-N	392.543	4.539	0	1	GJAF	
Fc1c(F)c(F)c2[nH]c(-c3csc(-c4ccc5c(c4)CCO5)n3)nc2c1F	587018111	VOXRWHHOYFYIGM-UHFFFAOYSA-N	391.349	4.845	0	1	GJAF	
CCCOc1cc2nc([C@H](C)n3cc(Cl)cn3)[nH]c2cc1Br	587080252	SKYASYUARYEDTC-VIFPVBQESA-N	383.677	4.573	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(-c3ccccc3F)nc3sccn13)O2	587386633	VSKQDVDVTOQKAE-QGZVFWFLSA-N	393.443	4.799	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1cccs1)([C@H]1O[C@H]1c1ccccc1)[C@@H](C2)C3=O	587449582	FVRTWRPBPDSGHO-YMPRXVIZSA-N	390.460	4.540	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(N)cc1)(c1ccc(F)cc1)CC2=O	587469249	YWWKWIWVWGVEHV-XMMPIXPASA-N	391.442	4.975	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cn(C(C)=O)c3ccccc13)CC2=O	587471444	QHSJDFXFFCLPKO-HSZRJFAPSA-N	377.440	4.840	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]2[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587518717	NZRARPAYBILDGE-VBCJMLCTSA-N	397.515	4.545	0	1	GJAF	
CCc1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cs1	587657621	BERUDYJKORTXTQ-UHFFFAOYSA-N	396.418	4.654	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C(F)(F)F)n2)N1	587718180	YSGOKLVRUFDWHL-VXJOIVPMSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc3cc(F)ccc3s2)N1	587734441	RMBPJFFUOIODIL-BCTVWOGZSA-N	395.272	4.961	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587760351	XUPRVOMMTOZSPE-WYRIXSBYSA-N	394.332	4.780	0	1	GJAF	
Oc1ccc(OCc2ccccc2)cc1-c1nc2cc(Br)cnc2[nH]1	587782934	SLXFAVHCXXNZDB-UHFFFAOYSA-N	396.244	4.672	0	1	GJAF	
CC(=O)c1cccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587813412	CEQSRJUZCTZUFX-WLRWDXFRSA-N	376.269	4.589	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3CCCC(=O)[C@]3(C)CC2)N1	587817768	MZYXFTBNGRUDTO-BYYRLHKVSA-N	392.312	4.797	0	1	GJAF	
CCOC(=O)C[C@]1(c2ccc(Cl)cc2)NCCc2c(Cl)cc(Cl)cc21	963111785	SDZUZJFSVZPXMG-LJQANCHMSA-N	398.717	4.989	0	1	GJAF	
COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1cccc(Cl)c1)CC2	1857644380	SPEMXTDQMPIMLB-UHFFFAOYSA-N	385.891	4.869	0	1	GJAF	
COCCn1cc(-c2nc(-c3cn(C)c4ncccc34)cs2)c2ccccc21	1857646005	BATVRULYNZRBLT-UHFFFAOYSA-N	388.496	4.965	0	1	GJAF	
COc1cc2c(=O)c(-c3cc(Cl)c(O)c(Cl)c3)coc2c(Cl)c1O	2356835868	KUZXAVKAFMYDGD-UHFFFAOYSA-N	387.602	4.840	0	1	GJAF	
COc1ccc(CC2(CO)CCN([C@H](C)Cc3ccc(Cl)cc3)CC2)cc1	13596238	XRYRDSCHVPEDDZ-GOSISDBHSA-N	387.951	4.597	0	3	GJAF	
CC(C)(C)CC(=O)Nc1nc([C@H](N)Cc2ccc(C(F)(F)F)cc2)cs1	61905085	SJOBNRBUJICZTF-CYBMUJFWSA-N	385.455	4.779	0	3	GJAF	
COc1ccc(CN2C(=O)[C@@H](n3ccc4ccccc43)c3cc(F)ccc32)cc1	206027181	CRUMOHJBKCTTAL-QHCPKHFHSA-N	386.426	4.925	0	3	GJAF	
COc1cc([C@H]2O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@@H]2C)ccc1O	14641911	XEDYWOVSWKYCOS-GETUCHRZSA-N	388.460	4.511	0	1	GJAF	endogenous,in-man
CN(Cc1ccccc1)C(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1	14959157	HJHGABLTQYNEHT-UHFFFAOYSA-N	390.874	4.997	0	1	GJAF	
CCN(C(=O)Nc1ccccc1)C1CCN(CCc2c[nH]c3ccccc23)CC1	27986446	QUBXGNDEUMCVER-UHFFFAOYSA-N	390.531	4.729	0	1	GJAF	
CCCc1c(Cl)c(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)CC3=O	29133110	ZDEIHXNQAJHREG-JTQLQIEISA-N	388.847	4.937	0	1	GJAF	
O=Cc1ccc(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	64426697	FNLXZGFLVHKLTR-UHFFFAOYSA-N	376.252	4.894	0	1	GJAF	
CCN(CC)C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC	95591801	GLTSCFJBOXOMNB-IIXCLMFLSA-N	395.499	4.764	0	1	GJAF	
Cc1cc2nc(n1)Nc1cccc(c1)CN(C)C/C=C\CCOc1cccc-2c1	137314338	KEQKYXVIVJFQSZ-ARJAWSKDSA-N	386.499	4.966	0	1	GJAF	
CC[C@@H](C)c1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@H]3O	238731091	BADMIAYRIGHKSL-BLLFTHONSA-N	384.472	4.941	0	1	GJAF	
CC(C)Oc1ccc2nc(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2c1	587041494	CKVWUGYSUSCYGG-KRWDZBQOSA-N	387.892	4.659	0	1	GJAF	
COc1cc(/C=C\c2nc3cc(F)cnc3[nH]2)cc(Cl)c1OCC(C)C	587046231	DFLBBPGQIRSEMI-PLNGDYQASA-N	375.831	4.964	0	1	GJAF	
FC(F)(F)Oc1ccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1	587076184	KRGODZSUNDLMQX-HNNXBMFYSA-N	381.741	4.732	0	1	GJAF	
COC(=O)c1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)ccc1O	587107983	YJDSLYIRPVPVJY-UHFFFAOYSA-N	381.387	4.605	0	1	GJAF	
COC(=O)c1ccnc2[nH]c(/C(=C/c3ccc(F)cc3)c3cccs3)nc12	587163361	IBUAUVFUQJMDSH-RVDMUPIBSA-N	379.416	4.534	0	1	GJAF	
N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2cc(F)c(F)c(F)c2[nH]1	587259137	XUIZHGKBSBRJQV-HNNXBMFYSA-N	398.388	4.552	0	1	GJAF	
Cc1ccnc(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587339413	QELWIAOQIDUMKE-GMAHTHKFSA-N	377.415	4.595	0	1	GJAF	
C[C@@]1(c2cccc(C(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587355450	UXRGMYUXZMNGBZ-OFNKIYASSA-N	392.382	4.504	0	1	GJAF	
Cc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1O	587356698	QLPLJMVSZKIDDV-JTHBVZDNSA-N	378.399	4.820	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)CCC2(C3)OCCO2)c1	587364368	CIBPPOHZPZIPKJ-UHFFFAOYSA-N	387.435	4.888	0	1	GJAF	
COc1cc(C)c(-c2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)s2)cn1	587409239	HGUUKAZKBAUBLG-QGZVFWFLSA-N	380.469	4.724	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCN(CCc3ccc(F)cc3)CC1)CC2=O	587467275	QFWSEVPBUQSFFS-UHFFFAOYSA-N	397.490	4.526	0	1	GJAF	
CCOC(=O)C[C@]1(c2cccc(C)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587522845	IIDWSZNXUDTHHZ-DEOSSOPVSA-N	378.468	4.688	0	1	GJAF	
COc1ccc([C@@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1	587525545	PSSDNGQIZVKWCG-XMMPIXPASA-N	394.467	4.608	0	1	GJAF	
Cc1nc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)sc1Br	587529672	ARFXWNNRWNTYMI-CQSZACIVSA-N	378.291	4.799	0	1	GJAF	
Cc1nc(Cl)ccc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587552321	QCOIYUXCCVUYOL-GHTZIAJQSA-N	381.815	4.626	0	1	GJAF	
C[C@@H]1Cc2ccc(F)cc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587569896	NHDHAAUPLRRMTH-ZGIXAACCSA-N	376.383	4.581	0	1	GJAF	
CC(C)COC1=C[C@@]2(CCC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587597260	QKIJDYRBEMRLLQ-NZQKXSOJSA-N	380.440	4.833	0	1	GJAF	
CCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587599432	XITOETVFHVCJBB-OFNKIYASSA-N	376.408	4.884	0	1	GJAF	
COc1ccc(C[C@H](C)[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587600010	JZZGBMKUECRFEA-WIRXAFICSA-N	390.435	4.610	0	1	GJAF	
COC[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587704390	SWRIJXUEZQQEGX-VOJFVSQTSA-N	398.703	4.666	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCCc3cc(N)ccc32)N1	587744621	HUBWGXAGBWHBFQ-YUNKPMOVSA-N	389.312	4.675	0	1	GJAF	
CC(C)Oc1ccccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587798415	ZXNFIQKIKGLYST-HXPMCKFVSA-N	378.285	4.999	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC	587807033	LHQMGBJLYXMIHS-WYRIXSBYSA-N	394.284	4.537	0	1	GJAF	
CC(=O)C[C@@]1(Cc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587814188	RPXHQKRFSPDFDS-RBZFPXEDSA-N	390.296	4.540	0	1	GJAF	
CCC[C@]1(c2ccc(O)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587833344	MWPVZBPKBNLOLB-HXPMCKFVSA-N	378.285	4.872	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(-c2ccc(F)cc2)on1	587870903	UZJGBMYYUSXTSI-UHFFFAOYSA-N	395.365	4.571	0	1	GJAF	
CCOC(=O)CCC[C@]1(c2sccc2C)NCCc2cc(C)c(F)cc21	962373689	IVDQDPIYYMOVQV-NRFANRHFSA-N	375.509	4.627	0	1	GJAF	
Cc1ccc2nc(-c3ccc(F)cc3)c(OCCCOc3cncc(F)c3)n2c1	1772604376	VQHANPATRCOHGO-UHFFFAOYSA-N	395.409	4.831	0	1	GJAF	
CC(=O)N1N=C(c2cccnc2)C[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12	1857746992	PWZRLFQPHMPZEB-JOCHJYFZSA-N	380.451	4.928	0	1	GJAF	
O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2cncs2)C1	12439832	WZSXUYNBMRUYNZ-LJQANCHMSA-N	376.481	4.545	0	3	GJAF	
CC(=O)c1ccc(O[C@]2(C)CCN(Cc3ccccc3OC(F)F)C2)cc1	61905973	ULPOWUWZJMVRQD-OAQYLSRUSA-N	375.415	4.534	0	3	GJAF	
Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nn1)CC2	602730	NGVBNWYAMVLDBY-UHFFFAOYSA-N	395.850	4.529	0	1	GJAF	
CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccccc3)cc2c1	1359317	IWVXJWLRSTXJIS-UHFFFAOYSA-N	386.451	4.526	0	1	GJAF	
CCc1nc2c(C)cc(C)nn2c1Cc1ccc(-c2ccccc2C(=O)O)cc1	26284683	ROUFBOJBHYIEPP-UHFFFAOYSA-N	385.467	4.865	0	1	GJAF	
COC(=O)/C=C/c1cccc(N(Cc2ccccc2)C(=O)C2CCCCC2)c1	28474999	HHUYWGQKALMDQX-FOCLMDBBSA-N	377.484	4.986	0	1	GJAF	
COc1cc2c(cc1OC)CN(CCC[C@@H]1CCCc3c(OC)cccc31)CC2	29059722	HHPVCRYYLOFYGE-SFHVURJKSA-N	395.543	4.971	0	1	GJAF	
CCc1ccc(NC(=O)Cc2cs/c(=N/c3ccc(Cl)cc3)n2C)cc1	29125006	NAGDMFHEIIYSPD-BSYVCWPDSA-N	385.920	4.716	0	1	GJAF	
COc1cccc(NC(=O)NCCCN2CCC[C@@H](CCc3ccccc3)C2)c1	29390189	LLXUCLCWOOURAA-NRFANRHFSA-N	395.547	4.552	0	1	GJAF	
CCSC(=S)SCC(=O)c1ccc(C(=O)NCc2ccccc2)s1	40413838	TWEPSOCUPBNCHH-UHFFFAOYSA-N	395.596	4.632	0	1	GJAF	
C[C@H](CNC(=O)c1cccc2[nH]ccc12)c1cccc(C(=O)c2ccccc2)c1	53229994	TWDBGRUNRRSKAT-QGZVFWFLSA-N	382.463	4.932	0	1	GJAF	
COc1ccc(-c2nc3cc(F)ccc3c(=O)n2-c2ccc(SC)cc2)cc1	72106057	FZCWYRAVDNLXEA-UHFFFAOYSA-N	392.455	4.922	0	1	GJAF	
CCc1c(CCC(=O)O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12	95582284	JBMSOEFHPCTJTH-UHFFFAOYSA-N	385.847	4.571	0	1	GJAF	
Cc1ccc(NC(=S)Nn2ccnc2-c2ccc(Br)cc2)cc1	98083866	QLANEDZDSSHBMH-UHFFFAOYSA-N	387.306	4.562	0	1	GJAF	
CCC1=C(Sc2ccccc2)[C@H](COCCc2ccccc2)C(=S)NC1=O	102805440	MAJJRBDBIAKAOL-IBGZPJMESA-N	397.565	4.776	0	1	GJAF	
C[C@H]1CC[C@H](C)N1Cc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2	169306155	KKFMRZKIVBGQGT-PUTJDCORSA-N	389.801	4.504	0	1	GJAF	
COc1ccc(OC)c(-c2nnc(N3CCC(Cc4ccccc4)CC3)s2)c1	299869010	SYLGGVHTUASTER-UHFFFAOYSA-N	395.528	4.681	0	1	GJAF	
CC(=O)c1ccc(-c2cccc(-c3nc4ccc(S(C)(=O)=O)cc4[nH]3)c2)cc1	586880620	PEHSBAKYRLARAZ-UHFFFAOYSA-N	390.464	4.503	0	1	GJAF	
Cc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1	586961693	SKASIRYXKZPEKQ-NDXORKPFSA-N	395.528	4.566	0	1	GJAF	
CCOc1cc(/C=C/c2nc3c(C)ccnc3[nH]2)cc(Br)c1OC	586978307	NVTIPIRJBAAIAC-AATRIKPKSA-N	388.265	4.607	0	1	GJAF	
Cc1c(Br)cc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c2c1C	587070935	UKPDDKGUEHAZSY-CYBMUJFWSA-N	392.728	4.881	0	1	GJAF	
Cc1ccc(C)c2[nH]c(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)nc12	587153927	FGPYCFAKSXLXIM-UHFFFAOYSA-N	395.459	4.787	0	1	GJAF	
O=C(/C=C\c1nc2cc(Br)cc(Cl)c2[nH]1)Nc1ccc(F)cc1	587167004	MKDQBPQYIFIJGN-WAYWQWQTSA-N	394.631	4.770	0	1	GJAF	
Clc1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1	587183534	DKWHASOPFUFJJL-QPJJXVBHSA-N	380.616	4.991	0	1	GJAF	
O=NC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587333486	GLWKCSHZXVJCCV-RBBKRZOGSA-N	377.371	4.552	0	1	GJAF	
C[C@@]1(c2cccc3ncoc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587344990	HZFYUSJFUBNXIT-OFNKIYASSA-N	389.382	4.947	0	1	GJAF	
COc1cccc2c1[C@]1(CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587352503	ORUIUVTUWGAJPI-UPVQGACJSA-N	390.410	4.741	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCc1ccccc1)(C1(O)CCCCC1)O2	587403036	DGVADJBZIDXEIW-XMMPIXPASA-N	379.500	4.609	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(F)ccc(Cl)c1Br)[C@@H](C2)C3=O	587424600	PWSABXOFCQSURT-XYZCENFISA-N	397.627	4.739	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccc(N)cc1)(c1ccc(C)c(C)c1)[C@@H](C2)C3=O	587432937	NROUFOGMWNSZDR-OFVILXPXSA-N	385.463	4.585	0	1	GJAF	
CCOC(=O)[C@@H](C)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587522155	GBALAZAEVZHGGS-GYCJOSAFSA-N	378.468	4.625	0	1	GJAF	
COc1c(F)cccc1CC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587558132	QGRXUMMRTWKWML-UYAOXDASSA-N	394.398	4.503	0	1	GJAF	
CC(C)CCn1cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587573998	ACQGETCHRVSSAE-REWPJTCUSA-N	377.440	4.943	0	1	GJAF	
Cc1cc(C)c2c(c1)OCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587606150	BTFPYCVKHODHDQ-QPPBQGQZSA-N	388.419	4.649	0	1	GJAF	
CCn1c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)nc2ccccc21	587756737	LTDIXZSAWOKMBG-ZMZPIMSZSA-N	388.284	4.581	0	1	GJAF	
CCCCCn1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n1	587766753	WZBSMAASMBTNBR-KZULUSFZSA-N	380.305	4.599	0	1	GJAF	
COc1ccc(-c2cc(C(=O)N[C@H]3CCCc4ccccc43)co2)cc1OC	621431133	PDTJOEOISHOMJL-IBGZPJMESA-N	377.440	4.771	0	1	GJAF	
COc1ccc2c(c1OC)[C@](c1ccc(F)cc1)(C(F)(F)F)N(C)[C@@H](C)C2	962615702	AFEQEXIVPNWBCO-HXPMCKFVSA-N	383.385	4.525	0	1	GJAF	
CN(C)CCCCOc1ccc([C@@H]2c3ccc(F)cc3C[C@H]3CCCN32)cc1	963110395	MVKGFULEOFTCFU-ZJSXRUAMSA-N	382.523	4.656	0	1	GJAF	
COc1ccc2c(c1)CC[C@@]1(CCCCN1CCc1ccccc1Cl)C2=O	1772613608	JEOFJBMTJYVVKA-QHCPKHFHSA-N	383.919	4.945	0	1	GJAF	
CS(=O)(=O)c1nc2cc(OCc3ccc(-c4ccccc4)cc3)ccc2s1	1772646072	KETKKGALKPROQE-UHFFFAOYSA-N	395.505	4.946	0	1	GJAF	
O=C(O)c1ccc(-n2cc(-c3ccccc3NCC3CCCCC3)nn2)cc1	1857577068	MQNFIGVNDOOJHS-UHFFFAOYSA-N	376.460	4.625	0	1	GJAF	
CCCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1	4851766	OONKIMBJWBGABX-UHFFFAOYSA-N	378.428	4.963	0	3	GJAF	
Cc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3C)sc2c1	13533925	VCCUCEVCZQOZQP-DZGCQCFKSA-N	379.485	4.760	0	1	GJAF	
CCOc1cccc(-c2cc(F)c(NC(=O)c3cocc3C(=O)O)c(F)c2)c1	14960692	IWGJGUHGJBCCPB-UHFFFAOYSA-N	387.338	4.574	0	1	GJAF	
CSc1nc2c(C)ccnc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1	26272426	LTCKFDSBVGOGKB-UHFFFAOYSA-N	389.480	4.875	0	1	GJAF	
CCCC[C@H](CC)C(=O)OC[C@@]1(CO)C/C(=C/[C@H](CC)CCCC)C(=O)O1	40896406	CLXYUHVWGLLPGS-RIYNIWBRSA-N	382.541	4.567	0	1	GJAF	
COc1ccccc1[C@@H](O)c1nnc(Nc2cc(C(F)(F)F)ccc2F)s1	82078117	TXLRKYYMGCLWIQ-CQSZACIVSA-N	399.369	4.530	0	1	GJAF	
O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1ccc2[nH]ncc2c1	101145989	ZLVCEZPRZBDEAV-IYARVYRRSA-N	377.488	4.568	0	1	GJAF	
O=c1cc(C(F)(F)F)[nH]c2c(-c3cccc4ccccc34)c(C(F)(F)F)nn12	101404853	SMMJNOKEZPXSID-UHFFFAOYSA-N	397.278	4.880	0	1	GJAF	
O=C(CCc1ccccc1)c1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2	215338595	YHQGXYGQBYLSFM-QFIPXVFZSA-N	390.435	4.685	0	1	GJAF	
CN1CCN(C(=O)[C@H](Cc2ccccc2)c2ccccc2)[C@H](c2ccccc2)C1	254092507	JREUVLWRFWPBLC-RPBOFIJWSA-N	384.523	4.528	0	1	GJAF	
Brc1ccc(Br)c2[nH]c(-c3occ4c3CCC4)nc12	586905684	YSAIUKVGJUTMKL-UHFFFAOYSA-N	382.055	4.837	0	1	GJAF	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cc(Cl)cc(Cl)c2[nH]1	586972280	GLTVAQJYHQEPJN-INIZCTEOSA-N	394.327	4.980	0	1	GJAF	
C[C@@H]1c2nc3ccc(O)c4c3c(c2C[C@H](C(=O)O)C1(C)C)-c1ccccc1C4=O	586989825	FQVCATIHBWCTIR-IAQYHMDHSA-N	387.435	4.538	0	1	GJAF	
Fc1c(Cl)cc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2c1F	587003696	MZWNWLNCIUJICO-UHFFFAOYSA-N	383.583	4.800	0	1	GJAF	
Clc1cnc(Cl)c2[nH]c(-c3ccnc4[nH]cc(Br)c34)nc12	587004070	QDTKYGSERRVZDE-UHFFFAOYSA-N	383.036	4.571	0	1	GJAF	
N[C@@H](Cc1ccccc1Cl)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1	587057909	AARKBMTWVQFRTA-SFHVURJKSA-N	375.859	4.690	0	1	GJAF	
OCCc1ccc2[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc2c1	587071536	OGIDBQWNNDVKNV-UHFFFAOYSA-N	378.859	4.997	0	1	GJAF	
FC(F)COc1cccc(-c2nc3cc(Cl)c(OC(F)(F)F)cc3[nH]2)n1	587121970	AVHPHZADIUOXLH-UHFFFAOYSA-N	393.699	4.821	0	1	GJAF	
O=C1COc2cc3[nH]c(/C=C\c4ccc(SC(F)(F)F)cc4)nc3cc2N1	587124391	NZPXNQVZDHFWGK-UTCJRWHESA-N	391.374	4.676	0	1	GJAF	
Fc1cc(-c2nc3cc(Cl)cc(Br)c3[nH]2)cc(N2CCCC2)n1	587177751	XNTNIBLEUHMTQR-UHFFFAOYSA-N	395.663	4.780	0	1	GJAF	
CC(C)n1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1	587337562	BGMQDRCVSYWYEE-IFMALSPDSA-N	380.419	4.583	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cnn(-c3cccc(Cl)c3)c1C)O2	587376039	BUBAVUFNQLBJCV-OAQYLSRUSA-N	381.863	4.605	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(F)c(Br)cc1Cl)[C@@H](C2)C3=O	587421713	AFHGIUWZTRMNIX-BTDLBPIBSA-N	397.627	4.739	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H](NC(=O)OC(C)(C)C)C1)CC2=O	587472192	YRIYYEZUGBHIFQ-PEBXRYMYSA-N	389.492	4.516	0	1	GJAF	
C[C@@]1(CC(=O)NCc2ccccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587503956	HLUSRECJTCSBJI-QHCPKHFHSA-N	397.902	4.649	0	1	GJAF	
COc1ccc(-c2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)no2)cc1	587522347	DVYMHFYBIHZOOG-QFIPXVFZSA-N	375.424	4.936	0	1	GJAF	
O=C1C[C@@H](c2ccc(OC[C@@H]3CCCO3)cc2)Oc2c1ccc1c2CCCC1	587536837	XAGLVESTOOXNJQ-CVDCTZTESA-N	378.468	4.830	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OCC2CC2)c1	587589840	AUBIHBZFIQRCEY-ZJSXRUAMSA-N	388.419	4.884	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2cccnc2)N1	587770523	AKMBMMPHRHAVSU-QKKBWIMNSA-N	397.291	4.809	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@H]2c2cccnc2)N1	587776145	BFRNRWOKRSIQFQ-YFROIQMUSA-N	375.285	4.680	0	1	GJAF	
CC(C)CO[C@@H]1C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1(C)C	587811717	OPMCJKRRPFFRPV-OEPMTFCVSA-N	384.333	4.789	0	1	GJAF	
COc1cc2c(cc1Cl)CC[C@@]21c2ccsc2CCN1Cc1cccn1C	962369347	CYBGKQMMZGRNDA-JOCHJYFZSA-N	398.959	4.997	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@@]12C=C1CCCC(=O)[C@]1(C)CC2	962372884	KIJSDMHXIMNWCE-DHIUTWEWSA-N	380.557	4.820	0	1	GJAF	
COC(=O)c1c(N)sc([C@]2(C)NCCc3cc(-c4ccccc4)ccc32)c1C	962662707	FVQIQXRJKCXLEB-HSZRJFAPSA-N	392.524	4.502	0	1	GJAF	
CN(C(=O)OC(C)(C)C)C1CCC2(CC1)c1c(F)cccc1C[C@@H]1CCCN12	963092939	BCCUCONFISPVOF-OTQYULQBSA-N	388.527	4.851	0	1	GJAF	
Fc1ccc([C@]2(Cc3ccncc3)c3c(F)cccc3C[C@@H]3CCCN32)cc1	963096038	FMVICOOBOZXJCY-XUZZJYLKSA-N	376.450	4.867	0	1	GJAF	
CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC1CCCCC1	1772634864	BBQRSFBBKNFSJB-UHFFFAOYSA-N	381.505	4.539	0	1	GJAF	
COC(=O)c1ccccc1-c1ccc(CN2C3=NCCCN3c3ccccc32)cc1	1857543064	RBKXIQNKTBMWDT-UHFFFAOYSA-N	397.478	4.727	0	1	GJAF	
Cc1ccc(-n2cc(CN[C@H](C)Cc3cnccn3)c(-c3cccc(C)c3)n2)cc1	20541548	NWYWRJMNFOBIMX-HXUWFJFHSA-N	397.526	4.667	0	3	GJAF	
CC(C)(C)c1ccc(CNC(=O)[C@@]2(C)CON=C2c2cccc(Cl)c2)cc1	2471123	UOFVPVDALQFEQD-QFIPXVFZSA-N	384.907	4.695	0	1	GJAF	
CC(C)(C)NC(=O)C1=CC[C@@H]2[C@H]3CCc4cc(C(=O)O)ccc4[C@@H]3CC[C@]12C	28017808	ZDRGLSBALZDWBH-RGKFVRLKSA-N	381.516	4.692	0	1	GJAF	
CC[C@@H](O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1	28528067	ZCXGVZVTEWOJMU-OAQYLSRUSA-N	393.506	4.833	0	1	GJAF	
Cc1ncccc1Oc1ccc(NC(=O)N2CCc3ccc(Cl)cc32)cn1	29553174	AGVPOFROVYICOD-UHFFFAOYSA-N	380.835	4.825	0	1	GJAF	
Cn1c(Nc2ccccc2Cl)nc2cnc(Nc3ccc(F)cc3F)nc21	40567197	YKUICAMLKBJNEV-UHFFFAOYSA-N	386.793	4.782	0	1	GJAF	
C[C@@H](NC(=O)CCCCCCCCCCCN(C)C)[C@@H](O)c1ccccc1	95590813	BHASEPQTXPWRLY-NFBKMPQASA-N	376.585	4.687	0	1	GJAF	
CNC(=O)Oc1cccc(OCCCCOc2ccc(C(F)(F)F)cc2)c1	103214374	MXQVCHDCVCVRKV-UHFFFAOYSA-N	383.366	4.662	0	1	GJAF	
CCCCn1c(=O)c2c(c3cc(C(=O)NC4CCCC4)ccc31)CCCCC2	169328897	GPYJRDGDAOTOPQ-UHFFFAOYSA-N	380.532	4.743	0	1	GJAF	
C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2scnc2c1	203887126	BIHUZIWQHCHYBI-LBPRGKRZSA-N	390.468	4.593	0	1	GJAF	
FC(F)(F)c1nc(Cl)nc2nc(-c3ccc(-c4nccs4)cc3)[nH]c12	587023239	GJCOYNVTJDMCAJ-UHFFFAOYSA-N	381.770	4.816	0	1	GJAF	
Fc1cc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2c(F)c1F	587114838	JSATVHQRJQDDFB-UHFFFAOYSA-N	396.088	4.824	0	1	GJAF	
FC(F)(F)c1ccn(CCc2nc3cccc(OCc4ccccc4)c3[nH]2)n1	587119419	XDAPGUDRGSDANZ-UHFFFAOYSA-N	386.377	4.600	0	1	GJAF	
Fc1cc2[nH]c(-c3c(F)c(F)c(S)c(F)c3F)nc2cc1Br	587135367	YFCGEHGLNGETTG-UHFFFAOYSA-N	395.150	4.977	0	1	GJAF	
Fc1cc(Br)c(Cl)cc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1	587136737	LFKOFVQDZJJJLH-UHFFFAOYSA-N	395.541	4.545	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1nc3ccccc3n1Cc1ccccc1)O2	587390288	LVVWWVIBKQYYFC-JOCHJYFZSA-N	383.451	4.682	0	1	GJAF	
CC[C@@]1(c2cc(F)cc(C(F)(F)F)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587418813	CZBLBRRINWYLOR-BEFAXECRSA-N	380.337	4.906	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1sc(NC(C)(C)C)nc1Cl)[C@@H](C2)C3=O	587453796	ZNTUSJMHHPCYMQ-IINYFYTJSA-N	378.881	4.504	0	1	GJAF	
O=C1C[C@@H](c2cccc(OCCn3ccnc3)c2)Oc2c1ccc1c2CCCC1	587516047	QLJMSLGCXOTAPM-QHCPKHFHSA-N	388.467	4.547	0	1	GJAF	
C[C@]1(c2cc(F)c(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587557687	OLQZFCNUFAIEDL-GHTZIAJQSA-N	386.325	4.687	0	1	GJAF	
CC(C)(C)c1ncc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1	587613087	NGEAZWPNAYSSSP-QFBILLFUSA-N	381.453	4.849	0	1	GJAF	
CC(C)c1c(CC(=O)C(F)(F)F)[nH]c2c1c(Br)cc1n[nH]cc12	587621389	DAAQPKPVRCFKMQ-UHFFFAOYSA-N	388.187	4.604	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CSCc3c(F)cccc32)N1	587737698	GNHYAOZJHKASMN-XTZNXHDOSA-N	396.300	4.752	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](/C=C/N(C)c2ccccc2)N1	587757495	VKNCJHKRZBUMMB-NAAJFODSSA-N	375.285	4.814	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3ccccc3n2)N1	587777451	HVMYDCNKVLJPKB-ODXCJYRJSA-N	385.280	4.934	0	1	GJAF	
CC[C@@]1(c2ccccc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21	587805912	ICBWZNSLAFOKRE-BUXKBTBVSA-N	378.285	4.785	0	1	GJAF	
Cc1ccc2c(c1C)[C@]1(CCO2)N[C@H](C)Cc2ccc(F)c(Br)c21	587832726	CGIKMKCBGNHDCJ-ODXCJYRJSA-N	390.296	4.765	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CSCCc3ccccc32)N1	587855577	JQRZUDLOTIWIJY-BLVKFPJESA-N	392.337	4.655	0	1	GJAF	
Cc1ccc([C@@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c(C)n1	961744990	BIUAVNQUCZSOAN-JOCHJYFZSA-N	393.531	4.939	0	1	GJAF	
CC[C@H](C(=O)O)n1cc([C@@H]2NCCc3c(OC)ccc(Cl)c32)c2ccccc21	963259795	USRAXACTZBJFDT-UTKZUKDTSA-N	398.890	4.574	0	1	GJAF	
COc1ccc2oc(-c3csc4ccccc34)c(OC(=O)N(C)C)c(=O)c2c1	1857557291	LGOSBZIJCZWHFE-UHFFFAOYSA-N	395.436	4.744	0	1	GJAF	
Nc1ccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c(=Nc3cccc(O)c3)c2c1	1857745351	RKKVMVQIMVDXMA-UHFFFAOYSA-N	396.372	4.769	0	1	GJAF	
COc1ccc(S(=O)(=O)n2ccc3cccc(-c4cccc(F)c4)c32)cc1	1857755542	BKOKKLIOLKTMSJ-UHFFFAOYSA-N	381.428	4.693	0	1	GJAF	
Cc1cc(O)cc2c1[C@H](c1ccc(F)cc1)C[C@@]1(CC(C)(C)N=C(S)N1)O2	13556608	YEAWPNXMKIQDLX-KKSFZXQISA-N	386.492	4.508	0	3	GJAF	
COc1cccc(CNc2nc(NCc3ccccc3)nc3ccsc23)c1	61904079	WSNJILXVODZQKS-UHFFFAOYSA-N	376.485	4.924	0	3	GJAF	
Cc1nc(N2CCCC[C@@H]2C)c2c(C)c(C(=O)NC3CCCCC3)sc2n1	753892	OWPCSTARKVRWCK-ZDUSSCGKSA-N	386.565	4.749	0	1	GJAF	
CC[C@H](C)N(CCN)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1	1620409	AWSPPPGCMKCOEW-HNNXBMFYSA-N	381.907	4.755	0	1	GJAF	
O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1	3956207	VWQQJKCHYLSUKV-SANMLTNESA-N	397.522	4.881	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCCc1ccccc1F	4295076	XSNIRRFPKGNMSF-RTWAWAEBSA-N	386.467	4.792	0	1	GJAF	
CCC(CC)COc1c(Br)cc(CC(=O)O)cc1Br	13643204	WDJZIEHFYCTEMU-UHFFFAOYSA-N	394.103	4.654	0	1	GJAF	
CC(C)(C)c1ccc(COc2cccc3n[nH]c(NCCCC(=O)O)c23)cc1	26728795	QCDDYXDWFBXAPY-UHFFFAOYSA-N	381.476	4.716	0	1	GJAF	
CCCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccc(OC)cc1	35064401	HNSYOOWGSDYYBO-RUZDIDTESA-N	387.479	4.979	0	1	GJAF	
COc1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccc(Cl)cc32)c1	40893904	OJCOLKJICCFGPV-MRXNPFEDSA-N	376.909	4.937	0	1	GJAF	
FC(F)(F)c1ccccc1OC1CCN(c2ncc(-c3ncco3)s2)CC1	49116164	AKNZNOUVMDGJGW-UHFFFAOYSA-N	395.406	4.865	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCC(=O)N1Cc1ccnc(-c2ccccc2)c1	167140788	TUPHNZHOLLEXOB-HXUWFJFHSA-N	388.467	4.630	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C5=NC(C)(C)CO5)CC[C@@H]4[C@@H]3CC[C@@H]12	169324039	KYTWLZPAXXXAGY-DSLRJWDWSA-N	386.580	4.673	0	1	GJAF	
Cc1nnc([C@H](CC(=O)O)c2cccc(-c3cccc(Cl)c3Cl)c2)o1	221112444	VXUSYXRTCKVMJY-CQSZACIVSA-N	377.227	4.958	0	1	GJAF	
Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1cnc(C2CC2)nc1	474608436	LVEJHKLXDULTIG-UHFFFAOYSA-N	386.402	4.706	0	1	GJAF	
Cc1cc(Br)ccc1OCc1nc2cccc(Br)c2[nH]1	586982049	YRXMLGNCHPKZQO-UHFFFAOYSA-N	396.082	4.975	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cnc(-c2nc3c(F)c(F)c(Cl)cc3[nH]2)s1	587023949	XQWMXGJJXQNXNU-UHFFFAOYSA-N	386.811	4.965	0	1	GJAF	
Cc1onc(-c2nc3c(Cl)nccc3[nH]2)c1COc1ccccc1Cl	587063747	UZJJCXGIYXTINT-UHFFFAOYSA-N	375.215	4.807	0	1	GJAF	
Brc1cncc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c12	587192794	DAXAKFJYDPGKKF-UHFFFAOYSA-N	393.288	4.927	0	1	GJAF	
CCCOc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(OCCC)c1	587441195	JKCOLZNCYVESJM-DVECYGJZSA-N	396.483	4.936	0	1	GJAF	
COc1cccc([C@]2(c3ccc(C)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1	587441802	IRGUDPCWWBZQNK-BWKNWUBXSA-N	386.447	4.703	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(C(=O)c1ccc(C(F)(F)F)cc1)CC2=O	587464221	LUBUDOPUFDTVDA-FQEVSTJZSA-N	392.373	4.970	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C(=O)c3ccccc3)cn1C)CC2=O	587471749	TYXHQSKSGKNLHO-JOCHJYFZSA-N	389.451	4.621	0	1	GJAF	
Cc1ccc2oc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2n1	587588595	UEBDQHWEWUFKEA-NFBKMPQASA-N	387.391	4.719	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CSCc3c(F)cccc32)N1	587740078	WCOCQDGFCLDICO-MLCYQJTMSA-N	396.300	4.752	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnn2C2CCCC2)N1	587759415	KXFFQQXAGIAJPG-ADLMAVQZSA-N	378.289	4.523	0	1	GJAF	
CCn1nc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21	587765266	SAWSMAONFJTGAB-ADLMAVQZSA-N	388.284	4.581	0	1	GJAF	
Cc1ccc2nc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)[nH]c2c1	587801942	INIWGCQPVZESBB-WYRIXSBYSA-N	388.284	4.571	0	1	GJAF	
COc1ccc([C@@H](O)[C@@H](C)c2nc3cccc(OCc4ccccc4)c3[nH]2)cc1	587934371	CUFFIGPEQGUHDC-MWTRTKDXSA-N	388.467	4.988	0	1	GJAF	
Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN(C)C	653753992	MFOVYBXXVYKFSF-UHFFFAOYSA-N	388.515	4.655	0	1	GJAF	
CCc1cc(C)cnc1[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12	962644846	XLHPVAVFAUHIBT-BVAGGSTKSA-N	383.539	4.789	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccn2-c2cccc(C(=O)OC)c2)N1	962960184	WBSNPNLTVOJXOJ-XDHUDOTRSA-N	399.494	4.759	0	1	GJAF	
O=C(O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCc3cc(Cl)ccc31)CO2	1857550619	YLXRDIJLTBHLLJ-QHCPKHFHSA-N	397.902	4.921	0	1	GJAF	
O=S(=O)(Nc1ccc(-c2cccc(Cl)c2)c2cccnc12)c1ccccn1	1857603163	GOKCYGBTMXRNRW-UHFFFAOYSA-N	395.871	4.751	0	1	GJAF	
CC1=C[C@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C(F)(F)F)cc1	2356753641	QEBMZQOFOKOJHS-SCTDSRPQSA-N	383.454	4.559	0	1	GJAF	
CCOC(=O)c1sc(NCc2ccco2)c(-c2nc3ccccc3s2)c1N	4166837	VQKNFXCTPFOWDD-UHFFFAOYSA-N	399.497	4.989	0	3	GJAF	aggregator
CCOC(=O)[C@]1(C)CCCCCN1C(=O)c1ccc(SC(F)(F)F)cc1	61930923	GXGCNDWXYKVCFF-KRWDZBQOSA-N	389.439	4.637	0	3	GJAF	
COc1cc(F)ccc1-c1cccc2c1COCC(=O)N2Cc1ccccc1	205232480	ASUKNVBNCXWRRD-UHFFFAOYSA-N	377.415	4.565	0	3	GJAF	
CS(=O)(=O)c1ccc(-c2cc3c(cc2CCCc2ccccc2)OCO3)cc1	13530512	LTJNOLBTDYTXDQ-UHFFFAOYSA-N	394.492	4.661	0	1	GJAF	
COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1	13582682	PEMHCZSZBZRPLA-UHFFFAOYSA-N	394.438	4.606	0	1	GJAF	
CCCCC[C@H](O)CCCCC[C@@H](Cc1cc(O)cc(OC)c1)OC(C)=O	14772384	ZRBHQPSMRLKWPU-FPOVZHCZSA-N	380.525	4.767	0	1	GJAF	biogenic
O=C(O)C1(c2ccc3c(c2)OC[C@H](CCCc2ccccc2)[C@H]3O)CCCC1	26386452	AQOVJALDTFRJIO-PGRDOPGGSA-N	380.484	4.648	0	1	GJAF	
CC(C)C[C@@H](Nc1ccnc(NCC2CCCCC2)n1)C(=O)Nc1ccccc1	53022988	JSPONXYZGBFQQR-HXUWFJFHSA-N	395.551	4.934	0	1	GJAF	
Cc1cc(C)cc(-c2cc3cc(C(=O)NC(C)(C)C)ccc3n2C[C@H](C)O)c1	66111747	CELTXAXVXKSEGR-KRWDZBQOSA-N	378.516	4.834	0	1	GJAF	
Cc1cccc(-c2nc(NC3CCCC3)ncc2C(=O)NCc2ccccc2)c1	82146264	UZKMYPZHLPZZEK-UHFFFAOYSA-N	386.499	4.737	0	1	GJAF	
Cc1cc(Nc2nccc(C3CC3)n2)cc(-c2cnc(C3(N)CCC3)s2)c1	117845159	QUIORPAZCIVCMW-UHFFFAOYSA-N	377.517	4.867	0	1	GJAF	
C[C@@H](Oc1ccc(-n2ccnc2)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1	221252743	XIVVXPYPHPFFPR-GOSISDBHSA-N	383.451	4.945	0	1	GJAF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	586962478	FHTMTWXZIVUQSV-NSHDSACASA-N	386.374	4.768	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)[C@H](NC(=O)OC(C)(C)C)C4)-c1ccccc1C2=O	586998162	YNCZULGBZYCUKT-QGZVFWFLSA-N	386.451	4.877	0	1	GJAF	
Clc1cc2nc(-c3cnn4cccc(Br)c34)[nH]c2cc1Cl	587007091	VKMJVYNRKDIJDC-UHFFFAOYSA-N	382.048	4.947	0	1	GJAF	
CC(C)(C)OC(=O)Nc1nc(Cc2nc3cccc(C(F)(F)F)c3[nH]2)cs1	587019797	WPIJVFXJELXKEM-UHFFFAOYSA-N	398.410	4.976	0	1	GJAF	
CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2cc3c(cc2[nH]1)OCO3	587033895	CEOSRQCPHHOCIH-CYBMUJFWSA-N	393.468	4.778	0	1	GJAF	
Cc1onc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1COc1ccc(Cl)cc1	587076312	PCRAXFWWRSRNDF-UHFFFAOYSA-N	397.818	4.530	0	1	GJAF	
Clc1ccc(-c2nnc(CCc3nc4cc(Cl)c(Cl)nc4[nH]3)o2)cc1	587076531	MUQLRRYSJFSCLR-UHFFFAOYSA-N	394.649	4.753	0	1	GJAF	
Cc1cccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c12	587153763	CGNRQDOOGUKTFF-UHFFFAOYSA-N	375.403	4.695	0	1	GJAF	
CC(=O)c1ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c2c1	587182332	HWUNFZHPQINNFS-UHFFFAOYSA-N	396.615	4.691	0	1	GJAF	
CC1(C)CC(=O)C(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)C(=O)C1	587208242	TVPZICBVJZTXNT-UHFFFAOYSA-N	383.447	4.563	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(Cl)cc1Br)[C@@H](C2)C3=O	587413761	PUQAQUZIZBSWOA-UGSOOPFHSA-N	393.664	4.774	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(Br)c1)CC2=O	587457347	HCRVBZQYMRUKGF-LJQANCHMSA-N	375.262	4.988	0	1	GJAF	
CC(C)CCN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587518248	DIUXNYHHOUUESY-VWLOTQADSA-N	389.495	4.819	0	1	GJAF	
Nc1sc2c(c1[C@@]1(C3CC3)CC(=O)c3ccc4c(c3O1)CCCC4)CCC2	587535727	NUROPIALWFBKJQ-QHCPKHFHSA-N	379.525	4.969	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3cccnc3cc2F)N1	587729686	HJXKKAJKJWVUKO-OVWNDWIMSA-N	389.243	4.899	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccn2)(C2CCCC2)N1	587772588	OHOUZMJAEYAQNW-ZUOKHONESA-N	389.312	4.951	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(-c3cccs3)on2)N1	587855497	WCBIQCHUPSBRMQ-XYZCENFISA-N	393.281	4.928	0	1	GJAF	
O=C(COc1cc(Cl)ccc1Cl)n1nc2cc1Oc1ccc(F)cc1-2	587873314	YUFSSLPHRDYTNW-UHFFFAOYSA-N	379.174	4.821	0	1	GJAF	
COc1ccc2c(c1OC)[C@](c1ccccc1C)(C(F)(F)F)N(C)[C@H](C)C2	962620307	FWWPWCNGTICRLE-JLTOFOAXSA-N	379.422	4.695	0	1	GJAF	
C[C@@H]1CN(Cc2ccccc2)[C@H](C)[C@@]2(C1)c1ccc(F)cc1C[C@H]1CCCN12	963113349	QVXJNEMNESSLGQ-RHDWJPPYSA-N	378.535	4.972	0	1	GJAF	
COc1cc2occ(C(=O)c3ccc4c(c3OC)C=CC(C)(C)O4)c2cc1OC	1772597110	IXHOJOJADJXLPJ-UHFFFAOYSA-N	394.423	4.874	0	1	GJAF	
COC(=O)c1cc2c(c(O)c1OC)[C@H](C)CC[C@@H]2[C@@H](C)CCC[C@@H](C)CO	2356754357	YQLHNDCUMZDADZ-QKPAOTATSA-N	378.509	4.603	0	1	GJAF	
O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(Cc2ccon2)CC1	12056213	GVXPLMPWFQQXEJ-UHFFFAOYSA-N	395.890	4.846	0	3	GJAF	
N[C@H](CCc1ccccc1)c1csc(Nc2ccc(C(F)(F)F)cn2)n1	61898428	UCPRIVLLKPPYLN-CQSZACIVSA-N	378.423	4.933	0	3	GJAF	
CCCN(c1nccc(-c2c(OC)cc(OC)cc2OC)n1)C(C1CC1)C1CC1	840088	VVOKUTLMKHSKLC-UHFFFAOYSA-N	397.519	4.574	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1ccc(O)cc1	4194197	ZZWWFZZDYDFCHS-HNNXBMFYSA-N	397.500	4.850	0	1	GJAF	
COc1ccc(-c2coc3c(CC=C(C)C)c(O)c(OC)cc3c2=O)cc1OC	14763023	GDLITRARWXLOEC-UHFFFAOYSA-N	396.439	4.700	0	1	GJAF	biogenic
CCN(CC)CCOc1ccc([C@H](c2ccc(OC)cc2)c2cccnc2)cc1	28709311	UEOTUPOFMRKPAU-VWLOTQADSA-N	390.527	4.991	0	1	GJAF	
Cc1cc(CCN2CCCC2)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1	34892385	UCSGBFLLOMEVMS-UHFFFAOYSA-N	398.514	4.710	0	1	GJAF	
CCN(CC)C(=O)c1ccc(C2=CC3(CCOCC3)Oc3ccccc32)cc1	43012420	XNTUBUJJZBRYKM-UHFFFAOYSA-N	377.484	4.542	0	1	GJAF	
CCCCCN(C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	49112834	ZZQSLUGWPJAXHY-WIEXBFLVSA-N	388.596	4.525	0	1	GJAF	
CC(C)(C)c1ccc2onc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)c2c1	70725265	JRRNZMDRKJDSCI-UHFFFAOYSA-N	392.434	4.762	0	1	GJAF	
Cc1nc(-c2cnc(NCCOc3ccccc3)nc2-c2ccccc2)oc1C	82162754	XLUIOHISXDIILD-UHFFFAOYSA-N	386.455	4.906	0	1	GJAF	
Clc1ccc([C@H](CNC/C=C/c2ccccc2)Cn2cncn2)c(Cl)c1	103174841	ADBXGEMXVPYOFX-BBOMDTFKSA-N	387.314	4.672	0	1	GJAF	
Cc1cccc(N2C(n3cncn3)=Nc3ccccc3[C@H]2CC(=O)C(C)(C)C)c1	103182373	VSYIKTIAAVDIJP-HXUWFJFHSA-N	387.487	4.689	0	1	GJAF	
O=C(Nc1ccc([C@@H]2CCNC2)cc1)OCCc1ccc(Cl)c(Cl)c1	117746928	XSQYZRDOGXSPPO-OAHLLOKOSA-N	379.287	4.862	0	1	GJAF	
COc1cc2c(Cc3ccc4cccc(O)c4n3)cnc(C3CC3)c2cc1OC	145088755	GBYDXYWBSXDVIM-UHFFFAOYSA-N	386.451	4.974	0	1	GJAF	
Cc1ccnc(N2CCC(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)c1	169303400	QVDJTEHMKDLCFJ-UHFFFAOYSA-N	383.923	4.703	0	1	GJAF	
Nc1cnc(-c2ccc(C3CCC3)c(OCc3c(F)cccc3F)c2F)cn1	212111274	JFFBWPIICXOHEX-UHFFFAOYSA-N	385.389	4.990	0	1	GJAF	
COC(=O)c1[nH]c(C)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1C	586989237	CAOJRIOYKMAYCY-UHFFFAOYSA-N	398.418	4.550	0	1	GJAF	
Cn1cc(-c2ncc(-c3nc4ccc(OCc5ccccc5)cc4[nH]3)s2)cn1	587021566	LNDWVLOWAGNNFD-UHFFFAOYSA-N	387.468	4.666	0	1	GJAF	
CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4cnccc4[nH]3)c(Cl)cc12	587077808	ABFCJZSCXMKNLC-NSHDSACASA-N	383.835	4.810	0	1	GJAF	
Cc1c(F)ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c12	587117871	XDVWDUFQOKRTDK-UHFFFAOYSA-N	386.780	4.999	0	1	GJAF	
Cc1nccc2nc(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)[nH]c12	587119845	IIGRJLNOTFBJBL-UHFFFAOYSA-N	394.360	4.662	0	1	GJAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3c(Br)cnc(Cl)c3[nH]2)c1F	587153055	VIGLVVADYFBYED-YUMQZZPRSA-N	384.611	4.923	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2ccc(Br)cc2[nH]1	587234072	WBVNMQFBZMHYAC-CHWSQXEVSA-N	394.313	4.876	0	1	GJAF	
Cc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O	587346876	AKVNATVTOGEKLQ-JTHBVZDNSA-N	378.399	4.820	0	1	GJAF	
CC(C)(O)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587358560	WRPXWPAUUVIAKW-ZJSXRUAMSA-N	392.426	4.557	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](CSC)(c1ccc(C(F)(F)F)cc1)[C@@H](C2)C3=O	587421349	JXMIWXMRMZWKQP-KXBFYZLASA-N	394.414	4.720	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccc(F)cc1)(c1cccc(F)c1)[C@@H](C2)C3=O	587428776	PKFAVOYFKZCNAO-WMZHIEFXSA-N	378.374	4.665	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Br)cc1SC)[C@@H](C2)C3=O	587453422	SJQCASXLSCKSIK-UGSOOPFHSA-N	391.286	4.668	0	1	GJAF	
CCOC(=O)[C@@]1(c2cccc(Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587502540	SAFDHYUXCVLLFR-QFIPXVFZSA-N	384.859	4.643	0	1	GJAF	
COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1Cl	587541575	FVBBUQSRNVPVCP-WIYYLYMNSA-N	382.799	4.757	0	1	GJAF	
Cn1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21	587576748	KKQJHBRQZCWZHO-QPPBQGQZSA-N	385.419	4.761	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cc(Cl)ccc32)N1	587703320	XVCLLYPWNSDWDR-XTZNXHDOSA-N	380.688	4.966	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccco2)(C(F)(F)F)N1	587709010	HFJWOIMSCGBISM-RTHLEPHNSA-N	378.163	4.521	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCCF)cc2)N1	587714005	DTIZFAUVRHAMKD-BLVKFPJESA-N	396.275	4.950	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3c2ccc(F)c3F)N1	587738634	PQCYSLZRXXKFOS-LZVRBXCZSA-N	382.223	4.590	0	1	GJAF	
CC[C@@]1(c2ccc(O)cc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587834600	SMCZZENYVZNROP-BUXKBTBVSA-N	378.285	4.790	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CCc2ccc3c(c2)CCO3)N1	587834843	MOWRFVKWGNYTBL-BUXKBTBVSA-N	390.296	4.731	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(C2CC2)nn1	587859161	CBXDPIDZUMDQHW-UHFFFAOYSA-N	375.259	4.912	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(C)cc1O	587864282	IXOMULRNKBBJOX-UHFFFAOYSA-N	390.361	4.670	0	1	GJAF	
COc1cc([C@H]2c3cccc(Br)c3CCN2C)ccc1C(F)F	963279024	DZTJZYVDVFALBK-KRWDZBQOSA-N	382.248	4.973	0	1	GJAF	
COc1cccc(N2C(=O)COc3ccc(-c4cnc5ccccc5c4)cc32)c1	1857580937	YONVDRWHELRNBQ-UHFFFAOYSA-N	382.419	4.968	0	1	GJAF	
c1ccc(OCCN(CC2CC2)c2nc(-c3cccnc3)nc3ccccc23)cc1	1857581863	SEKAFJCWRCHALK-UHFFFAOYSA-N	396.494	4.987	0	1	GJAF	
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](CC)[C@@H](C)C3=O	6381560	AANKYZBKRDCCHT-IUODEOHRSA-N	382.456	4.920	0	1	GJAF	
CC[C@H](Oc1ccc(Cl)c2ccccc12)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C	28102853	MQPPTYXJDNPKKO-XNZWDKRCSA-N	387.907	4.819	0	1	GJAF	
CN(C)CCc1ccc(Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)cc1	28821338	FOMRZRWSFDKYMM-UHFFFAOYSA-N	392.894	4.521	0	1	GJAF	
COc1cccc(C(=O)N[C@@H]2CCCc3c2[nH]c2ccc(Br)cc32)c1	38308582	KXORNHGXMBLSKZ-GOSISDBHSA-N	399.288	4.746	0	1	GJAF	
Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3	43075665	FTJYQAMRGYACMS-HUROMRQRSA-N	396.534	4.634	0	1	GJAF	in-vivo
CC(C)[C@@H]1c2c[nH]nc2-c2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1	45259671	PSLQVFULRNRPCN-LJQANCHMSA-N	387.892	4.636	0	1	GJAF	
Cc1ccc2nc(CCc3nc(-c4ccccc4)cn3C)n3nc(C)cc3c2c1	66251946	PXIUKGSKVQLIBW-UHFFFAOYSA-N	381.483	4.685	0	1	GJAF	
COc1ccc(Oc2c(Cl)cnn(Cc3ccccc3C(C)C)c2=O)cc1	73242227	JFZCBLREURRVAU-UHFFFAOYSA-N	384.863	4.869	0	1	GJAF	
C/C(=C(/OCCCOc1ccc(F)cc1)c1ccc(F)cc1F)n1cncn1	84690879	VXQQJUGEOPWJCC-ZHZULCJRSA-N	389.377	4.527	0	1	GJAF	
Clc1ccc(Nc2nc3nonc3nc2NC2CCCCC2)cc1Cl	84741583	AYIKADLGGNRLHT-UHFFFAOYSA-N	379.251	4.808	0	1	GJAF	
C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1	95602576	YPKWKVVZCNHBFI-CYBMUJFWSA-N	393.830	4.949	0	1	GJAF	
CC(C)Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1	96937931	SUFDFEVPXYMBPP-UHFFFAOYSA-N	397.482	4.780	0	1	GJAF	
Fc1cccc(CN2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(/C=C/c3ccccc3)cc2)c1	100107998	DUWAUMJQFFNXKK-IRYQOARMSA-N	384.498	4.936	0	1	GJAF	
COc1cccc([C@@H]2C3=C(O)CCCC3=Nc3nc4ccccc4n32)c1OC	102587701	NMPURBUMGFXOPE-HXUWFJFHSA-N	375.428	4.725	0	1	GJAF	
CC(C)C(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1	140744635	GVRDQKDHYHMHHL-UHFFFAOYSA-N	393.512	4.522	0	1	GJAF	
Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ccc(C2CC2)nn1	474610015	ZEGZMFQQGYHKLP-UHFFFAOYSA-N	386.402	4.706	0	1	GJAF	
CCOc1cc2oc(=O)c(-c3nc4c(C)cccc4[nH]3)cc2cc1Br	587001436	ZRXHUBFXIQMMRT-UHFFFAOYSA-N	399.244	4.806	0	1	GJAF	
COC(=O)c1nc2cccc3c2c(c1Cc1ccccc1)-c1ccccc1C3=O	587106272	KOVLCFZOTFLOGU-UHFFFAOYSA-N	379.415	4.824	0	1	GJAF	
COC(=O)c1cc(Cl)c2nc(-c3ccc(CNCc4ccco4)cc3)[nH]c2c1	587231391	AJPLIGNDXBUXCV-UHFFFAOYSA-N	395.846	4.553	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1cccnc1Cl)CC2=O	587460894	KWSOPUQDOKSVNU-LJQANCHMSA-N	382.847	4.890	0	1	GJAF	
O=Cc1c(F)c(F)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1F	587501192	AQMCIVXZEGXLJX-AWEZNQCLSA-N	378.321	4.641	0	1	GJAF	
Cc1ccc(NC(=O)C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1	587511775	NKWIOQJCRMJXAY-XMMPIXPASA-N	377.484	4.935	0	1	GJAF	
COc1ccc([C@@]2(C3CCOCC3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587530021	AOJKMCVBNHNUBB-RUZDIDTESA-N	392.495	4.861	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Cl)ccc2N)N1	587698911	QPXVCXSTVPYODY-XLFHBGCDSA-N	383.692	4.622	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCOc3ccc(F)cc32)N1	587727791	DLBFCCXSQNRGKT-JEOXALJRSA-N	394.259	4.678	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3ccc(F)cc23)N1	587734853	RYHVCLBGXONSIS-DYBLOJMWSA-N	377.232	4.832	0	1	GJAF	
CCN(CC)[C@@H]1CCCC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587756981	TVZDCJPKBAGHQK-NRXGSXMXSA-N	383.349	4.602	0	1	GJAF	
CCOC(=O)Cc1ccc2nc([C@H](C)c3ccc4cc(OC)ccc4c3)[nH]c2c1	587936110	ZAXWZRPCLUQWNZ-OAHLLOKOSA-N	388.467	4.982	0	1	GJAF	
O=C1CCC(c2ccccc2)(c2nc3cc(F)cc(Br)c3[nH]2)CC1	587971268	XSOLTQDSCKCNAF-UHFFFAOYSA-N	387.252	4.894	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@@]1(CC[C@H](c3ccc(C(F)(F)F)cc3)C1)NCC2	962923058	XYVMHZUIQKZFOV-YWZLYKJASA-N	377.454	4.871	0	1	GJAF	
CC1(C)CN[C@](c2ccncc2)(c2cccc(Cl)c2)c2cc3c(cc21)OCO3	963390149	FZGMQUMPOQEVRL-HSZRJFAPSA-N	392.886	4.636	0	1	GJAF	
COc1cc(C)cc(OC)c1-c1cccc([C@H](CC(=O)O)c2nccs2)c1	1772585533	SVFXWROCSTYJJT-INIZCTEOSA-N	383.469	4.742	0	1	GJAF	
COc1cc(N[C@H](C)CCCNC(=O)Nc2cccc(F)c2)c2ncccc2c1	1772599249	SFFVNBVFFMLJTA-OAHLLOKOSA-N	396.466	4.785	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@]12C	2356866826	WHQYZHCEDYYAAN-PPAPLAQFSA-N	388.548	4.894	0	1	GJAF	
CC(=O)N[C@@H](c1cccc(F)c1)c1nc(-c2cc(F)cc(Cl)c2)cs1	61908719	BABFCRZJFKMHGF-KRWDZBQOSA-N	378.831	4.967	0	3	GJAF	
CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3c(C)cccc23)cc1	28345323	KKFASURFJRLYRD-UHFFFAOYSA-N	384.545	4.730	0	1	GJAF	
COc1ccc(-c2c(C(F)(F)F)oc3cc(OC)cc(OC)c3c2=O)cc1	28527932	XWHHURGSSQVCOU-UHFFFAOYSA-N	380.318	4.505	0	1	GJAF	
C[C@H](CNC(=O)Cc1ccc2[nH]ccc2c1)c1cccc(C(=O)c2ccccc2)c1	53243699	YOKNBLITRLZCEL-GOSISDBHSA-N	396.490	4.861	0	1	GJAF	
CCN(CC)CCNCc1cc2c3ccccc3n(Cc3ccccc3)c2cn1	53276645	SAZKCBAGZUKEFK-UHFFFAOYSA-N	386.543	4.669	0	1	GJAF	
CN(CCc1ccccc1)c1cc(Br)cc(Br)c1O	66098404	PCUHBQISUGMXRP-UHFFFAOYSA-N	385.099	4.596	0	1	GJAF	
Cc1cccc(-c2nc(NCc3ccccc3)sc2-c2ccc3ncnn3c2)n1	84733205	GSCVYTUEFYPEHY-UHFFFAOYSA-N	398.495	4.835	0	1	GJAF	
CCn1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)cn1	96282834	NNBFWXPAPFGQBS-UHFFFAOYSA-N	376.247	4.601	0	1	GJAF	
Cn1cc(NC(=O)c2ccc(F)cc2F)c(Oc2cccc(C(F)(F)F)c2)n1	103290646	XRDMPGVTZCUKQL-UHFFFAOYSA-N	397.303	4.762	0	1	GJAF	
OC1=C2C(=Nc3nc(-c4cccc(O)c4)nn3[C@@H]2c2ccccc2Cl)CCC1	103541808	HNXLOSUGPACLMK-LJQANCHMSA-N	392.846	4.976	0	1	GJAF	
Cc1ccc([C@H]2Nc3ccccc3C(=O)N2C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)s1	147274921	WNBVQXUBDLSYGE-FGLIZPNBSA-N	394.540	4.707	0	1	GJAF	
CO[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1	299837481	OQJHUFMYQSOHFU-WKILWMFISA-N	390.409	4.785	0	1	GJAF	
Ic1ccc2nc([C@@H]3Cc4ccccc4S3)[nH]c2c1	587042855	NOGYJQCMTNFJSU-AWEZNQCLSA-N	378.238	4.557	0	1	GJAF	
COc1c(F)cc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1F	587135033	QLSWRCKPDJLSCZ-UHFFFAOYSA-N	375.119	4.557	0	1	GJAF	
C[C@@]1(c2cc(F)ccc2N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339682	WLFZAJPCUZONCL-IRLDBZIGSA-N	381.378	4.527	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3ccc(O)cc32)[C@@H]1c1ccc(F)cc1	587353981	OJKWKNAKDBDPQO-VWNXMTODSA-N	390.410	4.828	0	1	GJAF	
COc1c(Cl)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Br	587376069	GTZRRGJXKVAJSF-OAHLLOKOSA-N	396.668	4.708	0	1	GJAF	
CC[C@@]1(c2ccc(F)c(Br)c2)CC(=O)c2cc(C)cc(N)c2O1	587383187	YSSJDMYICNMTTE-SFHVURJKSA-N	378.241	4.750	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](C(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H](C2)C3=O	587427473	HXQVLWXOCHVNCF-YADARESESA-N	392.401	4.922	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(COc1ccc(-c4ccccc4)cc1)[C@@H](C2)C3=O	587439488	KMSVVSKMZCWATI-OFVILXPXSA-N	386.447	4.947	0	1	GJAF	
C[C@]1(c2cc(Br)ncc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587509271	QZMKVKYKJYQWEQ-LJQANCHMSA-N	390.252	4.743	0	1	GJAF	
CCOC(=O)c1ccc(C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587521695	FBQLKAINRWQKRZ-DEOSSOPVSA-N	378.468	4.709	0	1	GJAF	
Cc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnc1Cl	587551485	FWMARKLSIGJIBG-DYESRHJHSA-N	381.815	4.626	0	1	GJAF	
CC[C@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587574379	ZFGAXFFWZKMTLZ-SIKLNZKXSA-N	382.362	4.938	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(S)[nH]c3ccccc23)N1	587844513	NZHFESBKRDAPCP-VVVCHXIZSA-N	391.309	4.982	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Nc1ccccc1Cl	587867747	DFFRKTIHNYDDFQ-UHFFFAOYSA-N	396.756	4.706	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1nccc3ccc(Cl)cc13)N(C)[C@@H](C)C2	962619543	DKNYQEGNTAHDNB-YEJXKQKISA-N	382.891	4.871	0	1	GJAF	
CCn1c([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)nc2ccccc21	962695864	GEBKBYHSJGUUML-QVKFZJNVSA-N	381.520	4.648	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)nc(N)n2-c2ccccc2)N1	962951845	VAFJKTWBCNTYRX-YJYMSZOUSA-N	391.906	4.603	0	1	GJAF	
NC(=O)c1ccc(-c2ccnc(Nc3cc(-c4ccccc4)ccc3F)n2)cc1	1857751376	QSRGGIJDLZOXCH-UHFFFAOYSA-N	384.414	4.792	0	1	GJAF	
O[C@@H]1CN2CCCCC=CCCC3=C[C@H]4CN5CCCC=CCCC[C@@](C2)([C@@H]14)[C@@H]35	2356664343	RAKIOMSIKLAZMR-UDEADWOUSA-N	396.619	4.547	0	1	GJAF	
COc1ccc(C2=C(c3ccc(OC)c(OC)c3)CN3CCCC[C@H]3C2)cc1	61948177	JQFFTMOHPXWTOK-IBGZPJMESA-N	379.500	4.881	0	3	GJAF	
COc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)cc1CCCN(C)C	599924	OARBZUBLNNFTMQ-UHFFFAOYSA-N	389.499	4.504	0	1	GJAF	
CC1=CC[C@@]2(C(C)C)Oc3c(C=O)c(O)c(C(=O)CC(C)C)c(O)c3C[C@H]2C1	15209960	KDIQXRIWYFCIKU-CMJOXMDJSA-N	386.488	4.825	0	1	GJAF	biogenic
COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(N3CCCCC3)n2)c1	28528653	VPIMDKWAVNNGKQ-UHFFFAOYSA-N	391.471	4.524	0	1	GJAF	
CN(C)CCc1cccc2[nH]c(-c3nc(CCc4ccc(Cl)cc4)no3)cc12	36311402	VORUGHSBRGMOOI-UHFFFAOYSA-N	394.906	4.761	0	1	GJAF	
Cc1ccccc1COc1cc(-n2cnc3cc(Cl)ccc32)sc1C(N)=O	40933507	RGYLSTMWQZFYAE-UHFFFAOYSA-N	397.887	4.727	0	1	GJAF	
Cc1cccc2nc(-c3ccc(-c4cccc(CNCCN(C)C)c4)cc3)[nH]c12	45193587	MGOLGVGKEDTSFD-UHFFFAOYSA-N	384.527	4.857	0	1	GJAF	
Cc1sc(N2CCCCC2)nc1C(=O)Nc1ccc(F)cc1C(F)(F)F	45202301	SGIYOIJMJSHUNC-UHFFFAOYSA-N	387.402	4.852	0	1	GJAF	
O=C(N[C@H]1CC[C@H]2CN(Cc3ccccc3)C[C@@H]12)c1cc(Cl)cc(Cl)c1	66112160	KMRBABKRORIXAL-BEVDRBHNSA-N	389.326	4.634	0	1	GJAF	
CC(C)(C)C(=O)Cc1nsc(N(Cc2ccccc2)Cc2ccccc2)n1	82052496	XKTCCQVZURISEX-UHFFFAOYSA-N	379.529	4.903	0	1	GJAF	
CC[C@@H](C)Cn1c(CC(C)C)nc2c(NCCc3cccc(F)c3)ncnc21	82179647	FXEZZUPWXVGIGL-MRXNPFEDSA-N	383.515	4.865	0	1	GJAF	
CN(Cc1ccc(I)cc1)CC12CC3CC(CC(C3)C1)C2	95559434	HKUHQTUZKWYVLU-UHFFFAOYSA-N	395.328	4.939	0	1	GJAF	
O=C(c1cc(Br)c[nH]1)N(Cc1ccccc1)CC1CCCCC1	103232582	GVRCWMMGADYAPN-UHFFFAOYSA-N	375.310	5.000	0	1	GJAF	
N=c1c2cnn(-c3ccccc3)c2ncn1-c1ccc(-c2ccc(F)cc2)s1	169308780	UMNPAQVRNPBLSG-UHFFFAOYSA-N	387.443	4.558	0	1	GJAF	
O[C@H](C[C@@H]1CCCCN1)c1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12	169333987	MUNQDNFGCHSYMB-XHDPSFHLSA-N	392.343	4.838	0	1	GJAF	
CNC(=O)/C=C/c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1	169341890	NUWDKCONRYZQJD-RUDMXATFSA-N	397.784	4.762	0	1	GJAF	
COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4[C@H](C)[C@@H]4[C@H](C2)N(C)CC[C@@]341	169368939	CQDVKAKVXRIKJR-QHFIFSIDSA-N	386.495	4.542	0	1	GJAF	
O=C1C[C@H](O)C[C@H](C[C@@H]2c3cc(F)ccc3-c3cc(Cl)cc(Cl)c32)O1	231558649	GRRYPQNGDOCSIL-XHBSWPGZSA-N	381.230	4.701	0	1	GJAF	in-vitro
CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@H]3[C@@H]1[C@H]1C/C(C)=C\CC[C@](C)(OC[C@@H]2C)[C@@H]3O1	238741805	GRBBMLGQMUNLFS-YPOZVNGASA-N	390.564	4.909	0	1	GJAF	
NC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(Cl)cc1	299867919	QTPIDEDWRZVQKY-UHFFFAOYSA-N	387.917	4.976	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(F)cnc2[nH]1)c1cccc(Cl)c1	587072428	WHUGKHMWOOPNEC-CQSZACIVSA-N	390.846	4.559	0	1	GJAF	
FC(F)(F)c1cc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2cn1	587074695	VMKOSWIAJQUCMQ-HNNXBMFYSA-N	380.801	4.967	0	1	GJAF	
CC(=O)Nc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c(O)c1	587104030	MJLOBJUPLFBYGH-UHFFFAOYSA-N	380.403	4.777	0	1	GJAF	
CC(C)=CCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587346735	SPQYHTOENBAISL-QFIPXVFZSA-N	395.474	4.691	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(-c3ccccc3)nn(C)c1Cl)O2	587380035	OISHEJYWGFQCTG-NRFANRHFSA-N	381.863	4.512	0	1	GJAF	
Cc1ccc(-n2nc(C)c([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2Cl)cc1	587380433	UPARTFOQNHITKE-SFHVURJKSA-N	381.863	4.740	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1cccc(F)c1)(c1ccc(F)cc1)O2	587384309	JNVHZYROEIYBGH-QHCPKHFHSA-N	379.406	4.959	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@](C)(CC)Oc2ccc(N)cc21	587472327	GQANRIJEWHZTTA-DHIUTWEWSA-N	381.472	4.739	0	1	GJAF	
C/C=C/C[C@@H]1C[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C[C@H]1CC(=O)OC	587476997	DBUOJQAJAPQWPT-YXBUNAQISA-N	386.488	4.604	0	1	GJAF	
CCOC(=O)[C@@H]1C[C@@H](C(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587527905	ZLVNANVXXDZBBF-REIDKSKDSA-N	384.516	4.905	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCC(C(F)(F)F)CC2	587558099	VEYHCOVZRRDMQD-CHLGFOLGSA-N	378.346	4.845	0	1	GJAF	
CCN(CC)CC1([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CCCC1	587567900	AOXHKBCOJUDZBB-NZQKXSOJSA-N	395.499	4.625	0	1	GJAF	
Cc1c(-c2cc(C(=O)O)ccc2F)[nH]c2c1c(Br)cc1n[nH]cc12	587622354	LRQBTNKQSUBVIW-UHFFFAOYSA-N	388.196	4.619	0	1	GJAF	
Cc1ccc(NC(=O)c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)c(C)c1	587623351	QNTWJXXRUOGWIQ-UHFFFAOYSA-N	397.276	4.984	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3cc(Cl)ncc23)N1	587704866	KTCLLLGEOWUKJO-RBHXEPJQSA-N	394.675	4.742	0	1	GJAF	
CC[C@@]1(c2ccc(O)c(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587725169	NWQSQJYZFGMTBJ-YPMLDQLKSA-N	382.248	4.621	0	1	GJAF	
Cc1cc(C)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1CO	587827036	MWLYDNOPFQJQHS-FKIZINRSSA-N	392.312	4.629	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3c(s2)CCC3)N1	587856498	IEPISWXPACJUNE-MLCYQJTMSA-N	380.326	4.936	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CNc1ccc(C)cc1	587862661	URFYSCGPYORECU-UHFFFAOYSA-N	389.377	4.638	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(Br)cs1	587871726	AOCXVXQTDWTJHH-UHFFFAOYSA-N	395.253	4.600	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4nc(Cl)c[nH]c-4n3)c2C)c(OC)c1	587931131	ZEYLRCJDABUXJA-UHFFFAOYSA-N	380.835	4.618	0	1	GJAF	
CO[C@@H](C)COC1CCC(c2nc3cc(Br)cc(C)c3[nH]2)CC1	587950876	DTMFUUCMNLNGLA-OPFPJEHXSA-N	381.314	4.712	0	1	GJAF	
COc1ccc2oc([C@@]3(c4ccccc4)NCCc4c(C)ccnc43)c(C)c2c1	963067238	IPQTVGRGFRDDRY-VWLOTQADSA-N	384.479	4.891	0	1	GJAF	
CC(C)(C)OC(=O)N1CCCC[C@]2(C1)NCCc1c(Cl)cc(Cl)cc12	963119684	HDRWFNVHKBMVMS-LJQANCHMSA-N	385.335	4.755	0	1	GJAF	
COc1ccc(Cl)c2c1CCNC21CCC(N(C)Cc2ccccc2)CC1	963268942	BNFSPIHBSVSQSQ-UHFFFAOYSA-N	384.951	4.764	0	1	GJAF	
O=C1CCc2ccccc2N1CCCN1CCC(CCc2ccccc2)CC1	1772613175	OJINAULTAMERKJ-UHFFFAOYSA-N	376.544	4.701	0	1	GJAF	
CCCC[C@H]1CCCCCCc2[nH]c(C=c3[nH]c(=C4C=CC=N4)cc3OC)cc21	2356704060	GLQYXCDRQWZZRN-SFHVURJKSA-N	391.559	4.709	0	1	GJAF	
Cc1nc2ccccc2c2oc(C(=O)NCCCN3[C@@H](C)CCC[C@H]3C)cc12	4902825	VUORQSGMKPNLTG-IYBDPMFKSA-N	379.504	4.672	0	1	GJAF	
C[C@@H]1CN(Cc2c[nH]cn2)c2ccccc2CN1C(=O)c1cccc2ccccc12	13813345	XTZAHDKEADCAKH-GOSISDBHSA-N	396.494	4.614	0	1	GJAF	
Clc1ccc([C@@H]2CO[C@](Cn3ccnc3)(c3ccccc3Cl)O2)cc1	28766797	DLZJKMXJMXKFKW-OALUTQOASA-N	375.255	4.831	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	33820909	GZXGLMDNDFEOIV-LBBDGDLTSA-N	388.548	4.606	0	1	GJAF	
OCc1cn(Cc2ccc(Br)c(Br)c2)c2ccccc12	71316791	SCUBRRVYJFLUIP-UHFFFAOYSA-N	395.094	4.707	0	1	GJAF	
COC(=O)CCSC/C=C(\C)CCn1cc(-c2cccc3ccccc23)nn1	84723470	FIMQBSMMTFIVMW-GZTJUZNOSA-N	395.528	4.731	0	1	GJAF	
COC(=O)C1=C(c2ccc(O)cc2)[C@@H]2O[C@@H]1C(c1ccccc1)=C2c1ccccc1	101405555	RWGIXXJAEMQTPD-JWQCQUIFSA-N	396.442	4.711	0	1	GJAF	
COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(-c2cccc(C)c2)c1	200004187	OZHPJXJWRAQWRN-UHFFFAOYSA-N	388.876	4.520	0	1	GJAF	
COC(=O)c1cccc2nc(-c3cc(C)ccc3N(C)C(=O)OC(C)(C)C)[nH]c12	587196201	SKGUENYLIIVZBJ-UHFFFAOYSA-N	395.459	4.696	0	1	GJAF	
COc1cccc(-c2cc(-c3cnc(C(=O)O)cn3)nc3c2oc2ccccc23)c1	587362431	DZHMMFNMWCDOKG-UHFFFAOYSA-N	397.390	4.812	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cc4cc(Br)ccc4o1)[C@@H](C2)C3=O	587419040	RLOYMBLTYHRSAX-XOBRGWDASA-N	399.240	4.867	0	1	GJAF	
Cn1c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)nc2ccc(Cl)cc21	587499321	LVWVKILZDDJEPF-JOCHJYFZSA-N	380.875	4.986	0	1	GJAF	
C[C@]1(c2cc(-c3ccccc3)no2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587588590	UBSGBHXLJZWHRE-ZJSXRUAMSA-N	399.402	4.924	0	1	GJAF	
CC[C@@]1(C(F)(F)C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21	587708940	GMEFODYOQXEJPK-JMCQJSRRSA-N	390.165	4.925	0	1	GJAF	
CCC[C@@]1(c2ccc(N)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587748999	ZKTMPMSZBBLFNL-BUXKBTBVSA-N	377.301	4.748	0	1	GJAF	
O=C(COc1cccc(C(F)(F)F)c1)n1nc2cc1Oc1ccc(F)cc1-2	587874285	SWVSHHIMYGHDBK-UHFFFAOYSA-N	378.281	4.533	0	1	GJAF	
CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1	653742624	BEIOELRESMYFNS-ZUNOJEGASA-N	379.500	4.656	0	1	GJAF	
COc1cccc(C[C@]2(C)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1F	962720317	TVLRHIAMDSUEPT-OPAMFIHVSA-N	389.511	4.795	0	1	GJAF	
C[C@H](Oc1ccc(CC[C@@]2(C)c3c(F)cccc3C[C@H]3CCCN32)cc1)C(=O)O	963108539	XTBVUTIYIACOHB-WVCKHHOPSA-N	397.490	4.546	0	1	GJAF	
Cn1cc(C(=O)NCc2cccc(C(F)(F)F)c2)nc1-c1ccc(Cl)cc1	1857591754	GIUQQLBKMKAFJH-UHFFFAOYSA-N	393.796	4.689	0	1	GJAF	
CCCCCCc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(CO)C3)cc1CC2	1857654720	NHVYIFPQBXDMGD-FDDCHVKYSA-N	384.589	4.989	0	1	GJAF	
COC1(OC)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](OC(C)=O)CC[C@H]32)C1	2356318162	WEMQGMZMEXLVDS-PPUJWOGTSA-N	378.553	4.950	0	1	GJAF	
N[C@H](Cc1ccc(Cl)cc1)c1csc(Nc2nccc(C(F)(F)F)n2)n1	61903385	RWZDMKVWQYUPHT-LLVKDONJSA-N	399.829	4.591	0	3	GJAF	
O=C1CSC2=NC3=C(CSC/C3=C\c3ccccc3)[C@@H](c3ccccc3)N12	1643689	KJWRTGYLSMBUJR-KDHISYJLSA-N	390.533	4.757	0	1	GJAF	
O=C1C[C@@H]([C@@H](CC(=O)c2ccccc2)c2ccccc2)C(=O)c2ccccc2N1	1856903	VWBKGSBRCKPOCA-SFTDATJTSA-N	383.447	4.885	0	1	GJAF	
Clc1ccc(OCc2nnc3sc(SCc4ccccc4)nn23)cc1	6580448	PPNJMLPLELMKOM-UHFFFAOYSA-N	388.905	4.711	0	1	GJAF	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCCN2C(=O)C(F)(F)F	26963806	KAIIHWJRRCUXFV-RIACROSXSA-N	387.486	4.533	0	1	GJAF	
COc1ccc(-c2ccc(C(N)=O)c(C(F)(F)F)c2)cc1OC1CCCC1	27865335	AYMVDOLJCBLQCY-UHFFFAOYSA-N	379.378	4.801	0	1	GJAF	
COc1ccc2c(c1)CCC[C@@H]2[C@@H](C)NC[C@@H](O)c1cccc(C(F)(F)F)c1	58487524	FCDDINLKSATBEN-YFZFPPMRSA-N	393.449	4.846	0	1	GJAF	
C[C@@H]1CC[C@@H](C)N1Cc1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2	66259181	KKFMRZKIVBGQGT-XIZWVBILSA-N	389.801	4.504	0	1	GJAF	
CC(=O)O[C@@H]1C(=O)C(C)=C(CC[C@H](C)CC(=O)O)[C@]2(C)CCCC(C)(C)[C@H]12	75612964	XGQQRJZRTBKBRM-SAJQHJJRSA-N	378.509	4.541	0	1	GJAF	biogenic
CCCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1	84634682	LRDXVFUDWHNKCJ-UHFFFAOYSA-N	396.447	4.739	0	1	GJAF	
Cc1cc(C)n2nc(CSc3nc(-c4ccccc4)cn3CC(C)C)nc2n1	113422701	UABCWGIJDIMJJC-UHFFFAOYSA-N	392.532	4.553	0	1	GJAF	
Cc1ccc(-c2ccc([C@H](CO)NC(=O)[C@@H]3C[C@H]3c3cccs3)cc2)cc1	141273846	FTJGKCRCBGQPIG-NJYVYQBISA-N	377.509	4.677	0	1	GJAF	
[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(F)cc3)o2)[C@@H](C)O)c(C)c1Cl	146545833	ZYLUAIRGNHGJFV-PIGZYNQJSA-N	386.814	4.922	0	1	GJAF	
CCCCN(CCCC)C[C@H](O)c1cc(OC)c2cc(OC)c(Cl)cc2n1	169337629	BQUJFTPLVCWWIF-IBGZPJMESA-N	394.943	4.841	0	1	GJAF	
COC(=O)[C@H]1[C@@H](c2ccc(-c3cnc4ccccc4c3)cc2)C[C@@H]2CC[C@@H]1N2C	169353041	QYQBPUFRGNLMIF-DVKRWUGUSA-N	386.495	4.641	0	1	GJAF	
Fc1ccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2c1F	586998145	HCBDOTGAZHQJOE-DAFODLJHSA-N	379.160	4.503	0	1	GJAF	
Cc1nc(-c2ccccc2)sc1Cc1nc2cc3c(cc2[nH]1)OCCCO3	587011128	HDEODTFMOSLHLK-UHFFFAOYSA-N	377.469	4.747	0	1	GJAF	
CCO[C@@H](C)c1nc(C)c(-c2nc3cc(F)cc(Br)c3[nH]2)s1	587015001	VQBKPGLHBRGVLO-QMMMGPOBSA-N	384.274	4.994	0	1	GJAF	
C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(OCCN(C)C)cc2[nH]1	587071002	ZIXBLVKBRAOASW-AWEZNQCLSA-N	385.895	4.533	0	1	GJAF	
COc1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc(OC)c1O	587105861	BCDNOGNPESMNBB-UHFFFAOYSA-N	383.403	4.836	0	1	GJAF	
O=C1c2ccccc2-c2c(Cc3ccc4c(c3)OCCO4)cnc3cccc1c23	587208986	IOXGNLWLHGACLF-UHFFFAOYSA-N	379.415	4.808	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCOc3cc(F)ccc32)[C@@H]1c1ccc(F)cc1	587334320	MAWPOHSKVQHTAW-GGAORHGYSA-N	394.373	4.707	0	1	GJAF	
C[C@H](CC(=O)O)[C@@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587505775	PYXUZRBWAKJLSH-QKFKETGDSA-N	382.431	4.676	0	1	GJAF	
O=C1C[C@@](c2ccccc2)([C@H]2CCC[C@H]2C(=O)O)Oc2c1ccc1c2CCCC1	587529200	LGSSPDVKZAZSTG-FZOAFFARSA-N	390.479	4.927	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(C(F)(F)F)s1	587553559	FTIFISKNPIITNF-CZUORRHYSA-N	393.342	4.570	0	1	GJAF	
CCOc1ccc(C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587595221	KFQQSZXXJQANEH-ZJSXRUAMSA-N	390.435	4.754	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc([C@@H]2CCCCO2)o1	587617055	OLOAYXHLFMZRMG-ITSWEJNFSA-N	392.407	4.930	0	1	GJAF	
CC1=C(Br)[C@]2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12	587683862	PHWYMIIJCDSEDG-RFAUZJTJSA-N	389.106	4.780	0	1	GJAF	
COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(C)c(Br)ccc3[nH]2)cc1	587783895	BLLOUDGSYAWKEG-KGLIPLIRSA-N	385.261	4.577	0	1	GJAF	
Cc1ccc(-c2n[nH]cc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)o1	587797925	STSALEUNLCJUPE-YYSFKGJASA-N	390.256	4.503	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(/C=C/c2ccccc2O)N1	587832643	KHIHDTOFAXOFTN-GIPFXMNKSA-N	376.269	4.757	0	1	GJAF	
CCc1ccc(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)s1	587864980	XIBZRWSPOBWZRP-UHFFFAOYSA-N	380.391	4.890	0	1	GJAF	
C[C@@H](Nc1cc(NC(C)(C)C)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1	1857654639	SICOBUZBFFTRIB-LLVKDONJSA-N	379.430	4.978	0	1	GJAF	
COc1c(Cc2ccccc2O)c(O)c(C)c(O)c1C(=O)CCc1ccccc1	2356468191	TTWTZHLMXLLACL-UHFFFAOYSA-N	392.451	4.527	0	1	GJAF	
Cc1ccc(CN(C(=O)c2c(F)cccc2F)C2CC(C)(C)NC(C)(C)C2)o1	4968460	MSHPRWVTQHSJJK-UHFFFAOYSA-N	390.474	4.818	0	3	GJAF	
CC[C@@H](C(=O)NC(C)(C)C)n1c(-c2cccc(NC(C)=O)c2)nc2ccccc21	95569186	ZGYZYMUNNURRGZ-IBGZPJMESA-N	392.503	4.528	0	3	GJAF	
Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(NC(C)C)cc2)c1C	13782424	BKAUHGLDNGNVCA-UHFFFAOYSA-N	385.489	4.580	0	1	GJAF	
CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)OC3CCCC3)CN(C)[C@H]1C2	27520322	HABYASVSTPZMRU-ZNLUXHQJSA-N	380.532	4.668	0	1	GJAF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C[C@H](O)[C@]2(C)[C@@H](CO)C(CO)=CC[C@@H]21	29558376	SEUIOGOFKGESPD-VZFJJVMASA-N	390.608	4.553	0	1	GJAF	
CC(C)(C)CC(=O)NC1CCN([C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1	72103648	RFANYXRMRPGMIJ-QFIPXVFZSA-N	399.966	4.841	0	1	GJAF	
C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2ccccc2)nc1-c1ccco1	82142107	XJAJPXNZTDJSLT-VQIMIIECSA-N	390.487	4.657	0	1	GJAF	
CCN(Cc1ccccc1)C(=O)c1cnc(NC2CCCC2)nc1-c1ccco1	82142912	NRPTZCNNBWUANZ-UHFFFAOYSA-N	390.487	4.753	0	1	GJAF	
CN1CCN([C@@H]2c3ccccc3C[C@H]2Cc2ccc(Cl)cc2Cl)CC1	82151861	PXCTTXCLRZRPBU-UWJYYQICSA-N	375.343	4.697	0	1	GJAF	
Nc1nccn2c(-c3ccncc3)nc(-c3ccc(Oc4ccccc4)cc3)c12	96168201	DWFYBXLNZJYXEQ-UHFFFAOYSA-N	379.423	4.833	0	1	GJAF	
CO[C@@H](c1cc(C)no1)c1ccccc1COc1ccc(C(F)(F)F)cn1	103183732	BLBQNSIYCHEUOJ-GOSISDBHSA-N	378.350	4.712	0	1	GJAF	
CCOP(=O)(OCC)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	137542027	VCEBKFUGAHWSFG-UHFFFAOYSA-N	390.328	4.726	0	1	GJAF	
CCCCCNC(=O)[C@@H]1C(C)=Nc2ccnn2[C@H]1c1ccc(Cl)c(Cl)c1	169720758	BSNFYJQHPMCQJR-MSOLQXFVSA-N	393.318	4.808	0	1	GJAF	
CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(O)c3ccc(C4CC4)cc3n2)c1	299834591	KABAQGIJUOUDLP-UHFFFAOYSA-N	395.890	4.805	0	1	GJAF	
COc1ccc([S@@](=O)c2c(O)c(-c3cccnc3)cc3ccccc23)cc1	299836504	NMOFMDVMKMFXQX-HHHXNRCGSA-N	375.449	4.783	0	1	GJAF	
COc1ccc2nc(-c3nc4cc(F)c(Br)cc4[nH]3)sc2c1	587035462	QKAFRHLYEINERH-UHFFFAOYSA-N	378.226	4.750	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1ccccc1C(=O)O)CC2=O	587468773	AWKXVTDDSAAVNZ-OAQYLSRUSA-N	391.423	4.540	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CC)(C1(c3ccccc3)CCNCC1)CC2=O	587482883	KCLJFXNDCCWRDI-VWLOTQADSA-N	393.527	4.780	0	1	GJAF	
CCn1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C(C)C)n1	587763620	KPBFRILLRORAAH-ADLMAVQZSA-N	380.305	4.552	0	1	GJAF	
CCn1ncc([C@@]2(C(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587765287	SFVNJFMUSIVDNH-CWTRNNRKSA-N	394.332	4.547	0	1	GJAF	
COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(C)c(Br)ccc3[nH]2)cc1	587783896	BLLOUDGSYAWKEG-UONOGXRCSA-N	385.261	4.577	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc3c2NCCC3)N1	587798156	UKRHGLQBQHZOIP-MPBGBICISA-N	389.312	4.744	0	1	GJAF	
COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1C	587805519	GGLASJQPWCQSKP-YPMLDQLKSA-N	394.284	4.537	0	1	GJAF	
Cc1cnc2[nH]cc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2c1	587808608	ZYJQDGNOHTYMCH-NSPYISDASA-N	388.284	4.571	0	1	GJAF	
Cc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C)c1O	587823968	XWQKHHMWTDQTEI-HXPMCKFVSA-N	378.285	4.708	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]nc2-c2ccsc2)N1	587853104	KTRYPQRWUGTEOP-VVVCHXIZSA-N	392.297	4.663	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCSc3ccccc32)N1	587854855	DNIIASUEHGDETM-BBATYDOGSA-N	378.310	4.862	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(C(=O)O)cc1	587859781	IJKWWMNXMPQQCI-UHFFFAOYSA-N	377.227	4.943	0	1	GJAF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	587960846	CGFJQOJHKMYKDM-HTQZYQBOSA-N	375.188	4.502	0	1	GJAF	
COc1cc2c(cc1OC)[C@@]1(c3ccccc3-c3cc(F)ccc31)N(C)[C@H](C)C2	962631163	JEHWZDQNLTXIFI-BZQUYTCOSA-N	389.470	4.992	0	1	GJAF	
Cc1ccccc1NC(=O)C[C@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1	962710045	PGSMEXRXIBZNRW-GAJHUEQPSA-N	398.547	4.742	0	1	GJAF	
CCOC(=O)CCc1cccc(-c2cc(C)cc(Nc3nccc(C)n3)c2)c1	1772627260	ZIIFIXWDWBHVHR-UHFFFAOYSA-N	375.472	5.000	0	1	GJAF	
COc1cc(-c2cnc3cnc(-c4ccccc4Cl)cn23)cc(OC)c1OC	1857586160	FKZMEMZAXKLMAO-UHFFFAOYSA-N	395.846	4.743	0	1	GJAF	
Cc1cc(C)c(C(=O)Nc2nc3cc(-c4cccc(C(N)=O)c4)ccc3s2)o1	1911583076	UYTWXVHEJSZFOT-UHFFFAOYSA-N	391.452	4.524	0	1	GJAF	
CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@H](N)C2	2356826634	LUMBDUWVBHMLQN-OAIJQJBHSA-N	398.615	4.520	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1	36387553	FYBDQNHVGCMZJG-CYBMUJFWSA-N	375.387	4.613	0	3	GJAF	
CCC[C@H]1[C@@H](NC(=O)Nc2ccc(C)cc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13	206044934	FUWSGBNGCQGXPB-MDAIXWLXSA-N	397.563	4.857	0	3	GJAF	
CN1CCCN(c2nc(-c3ccc(Br)cc3)cc3ccccc23)CC1	27517977	PNIQFYTTYDZPSO-UHFFFAOYSA-N	396.332	4.806	0	1	GJAF	
Cc1ccc([C@@H]2CO[C@](Cn3ccnc3)(c3ccc(Br)cc3)O2)cc1	28766687	KMZAWJQKQDNJHC-PMACEKPBSA-N	399.288	4.595	0	1	GJAF	
CCC(=O)[C@@H]1[C@@H](c2ccc3c(C(C)=O)c(OC)ccc3c2)C[C@H]2CC[C@@H]1N2C	36270721	CRYQFGVERCHAIU-ZHNFZGJGSA-N	379.500	4.596	0	1	GJAF	
COc1cc(C(=N)NC(C)C)ccc1-c1cc2cc(C(=N)NC(C)C)ccc2o1	40938164	SLKPYSCVALSBTN-UHFFFAOYSA-N	392.503	4.755	0	1	GJAF	
O=C1O[C@H](O)C(c2cccc(-c3csc4ccccc34)c2)=C1Br	40975062	UZGZVNXCIAWWPU-KRWDZBQOSA-N	387.254	4.550	0	1	GJAF	
COc1cccc(N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)c1	95574883	FWEUCCIAJPYJMH-UHFFFAOYSA-N	396.494	4.632	0	1	GJAF	
COc1ccc([C@@H]2CC3=Nc4ccc(Cl)cc4S(=O)(=O)C3=C(O)C2)cc1	100796327	MOOSTAQKGPOBQJ-GFCCVEGCSA-N	389.860	4.556	0	1	GJAF	
COc1ccc([C@H]2C3=C(O)CCCC3=Nc3nc4ccccc4n32)c(OC)c1	103964275	MTJQWGHCTACHFY-NRFANRHFSA-N	375.428	4.725	0	1	GJAF	
COc1cc(-c2ccc3ncnc(Nc4ccc(F)c(O)c4)c3c2)ccc1O	143068923	WNVLKTDQXHZUGV-UHFFFAOYSA-N	377.375	4.599	0	1	GJAF	
COc1cccc(OC)c1[C@H]1C[C@H](C)C(=O)N1Cc1cccc(OC(C)C)c1	166992978	CUHWSDROJUVQOG-QFBILLFUSA-N	383.488	4.601	0	1	GJAF	
O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccccc1	169350883	DIKOARZDNKRWQN-RBUKOAKNSA-N	377.315	4.824	0	1	GJAF	
COc1cc(OC)c2nc(-c3noc(C)c3COc3ccccc3Cl)[nH]c2c1	587063439	NFNQGGVPTLFLKT-UHFFFAOYSA-N	399.834	4.776	0	1	GJAF	
O=C(CCCc1nc2cccc(Br)c2[nH]1)c1ccc(Cl)cn1	587082545	RRZJHNBGCKTSHQ-UHFFFAOYSA-N	378.657	4.579	0	1	GJAF	
O=C(COc1ccccc1-c1nc2cccc(F)c2[nH]1)Nc1ccccc1F	587155379	XZCUKXDSEMLWPA-UHFFFAOYSA-N	379.366	4.526	0	1	GJAF	
CC(C)(C)c1cccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c12	587162994	YVGUAFODBZFHOY-UHFFFAOYSA-N	383.858	4.960	0	1	GJAF	
CC(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)c1ccc(C)cc1	587205911	HNXZKQZKWZPPCH-HNNXBMFYSA-N	395.812	4.963	0	1	GJAF	
C[C@@]1(c2cc(O)ccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337711	VOLQWNFENHCIGV-UNMCSNQZSA-N	382.362	4.650	0	1	GJAF	
CC(C)O[C@@H]1C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1(C)C	587354592	VGGYQZQEJZADIA-VIZSFHNOSA-N	384.447	4.853	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(/C=C/C(=O)OC(C)(C)C)cc1)O2	587400978	PJELQAPCNOSIPW-JRMCHAMMSA-N	379.456	4.639	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cc(Cl)ccc1N)[C@@H](C2)C3=O	587421639	VQRGFDYTNUUCPG-MBSDFSHPSA-N	391.854	4.622	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(Cl)cc(OC)c(OC)c1Cl)[C@@H](C2)C3=O	587422076	PCHRXUWYTAIUHH-YPMLDQLKSA-N	395.238	4.508	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(-c2cncnc2)c1	587589513	XMKAYPPYJXOSDF-XUZZJYLKSA-N	396.402	4.552	0	1	GJAF	
CCOc1c(OC)cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587594764	ITVXCRNNMFLXNH-CVDCTZTESA-N	392.407	4.502	0	1	GJAF	
O=C(O)c1cc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)ccc1Cl	587656866	KFCLXAVHZBGXSL-UHFFFAOYSA-N	394.789	4.543	0	1	GJAF	
COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1SC	587849032	YULWUBNVIXTSAU-MGNBDDOMSA-N	396.325	4.942	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cc(C(=O)O)ccc1Cl	587860799	DGPUZVYWEAEHNN-UHFFFAOYSA-N	396.752	4.918	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=S)NC1CCCC1	587866975	OOSDINCZKYXTFO-UHFFFAOYSA-N	383.439	4.633	0	1	GJAF	
COc1cc(C)c(-c2ccccc2C)cc1Nc1nc(C[C@H](CO)OC)cs1	653886012	WAUBHYVHOWZPMH-QGZVFWFLSA-N	398.528	4.729	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1cccc(OC)c1OCC(C)C)N(C)[C@H](C)C2	962635491	RTYOGTDDTZQJHE-MWTRTKDXSA-N	399.531	4.713	0	1	GJAF	
COCC[C@]1(c2ccc(F)cc2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962717532	VBHLHSNMRWDOAP-GCJKJVERSA-N	389.511	4.609	0	1	GJAF	
CC[C@@H](C)n1cc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cn1	962960551	RXHRQVCTBGQEEQ-KUHUBIRLSA-N	393.453	4.614	0	1	GJAF	
Cc1ccnc2c1CCN[C@]2(c1ccccc1)c1cc(F)cc(C(F)(F)F)c1	963082149	AKCRYEBZOVDCFR-OAQYLSRUSA-N	386.392	4.986	0	1	GJAF	
Fc1ccc2c(c1)C[C@H]1CCCN1[C@]21CCc2sc(Br)cc21	963109721	PTRJQSWGUACLRW-FZKQIMNGSA-N	378.310	4.860	0	1	GJAF	
CS(=O)(=O)c1ccc(-c2ccc(-c3cc(=O)oc4ccccc34)s2)cc1	1857547665	DZVGJWDYSOTLTD-UHFFFAOYSA-N	382.462	4.592	0	1	GJAF	
CCOC(=O)c1c([C@@H]2COC3(CCCCC3)O2)cc(-c2ccccc2)nc1C	1857602928	AXAQVIBGNLYJTI-FQEVSTJZSA-N	381.472	4.982	0	1	GJAF	
CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(C3CC3)nc2)cc1	3814803	OTUSHXOQDWBQDY-UHFFFAOYSA-N	384.888	4.745	0	1	GJAF	
C[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@H]1C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C	4676952	OQFFUTPWFNRZLV-KIRBEMFZSA-N	390.527	4.886	0	1	GJAF	
CCCCCC(=O)OC[C@@]1(CO)C/C(=C/CC(CC(C)C)CC(C)C)C(=O)O1	13683980	OZIFHSVKNRRXGM-HWMPQDOQSA-N	396.568	4.813	0	1	GJAF	
COC(=O)[C@H]1[C@@H](c2ccc(-c3cnc4ccccc4c3)cc2)C[C@@H]2CC[C@H]1N2C	28565712	QYQBPUFRGNLMIF-SCDRESIJSA-N	386.495	4.641	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	33820948	SBXYHNSBJFYMBV-WKFNKOIDSA-N	392.580	4.622	0	1	GJAF	
O=C(CCCCCCc1ccccc1)c1nc(I)co1	40874132	JCDUQBRWCLLJHF-UHFFFAOYSA-N	383.229	4.655	0	1	GJAF	in-vivo
CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc3c(c2)CCC3)n1	45167779	HAVYTWQIAINJDK-UHFFFAOYSA-N	393.579	4.720	0	1	GJAF	
CC(C)CN(CC(C)C)C(=O)c1cnc(N2CCCC2)nc1-c1ccccc1F	82159079	VGQCQXDUFFOVRU-UHFFFAOYSA-N	398.526	4.637	0	1	GJAF	
CN1CCN(c2ccc(-c3ccc4[nH]c5nccc(Cl)c5c4c3)cc2)CC1	147305017	ZUQQEJBCJAGIIZ-UHFFFAOYSA-N	376.891	4.788	0	1	GJAF	
CN1CCN(C(=O)[C@H](Cc2ccccc2)c2ccccc2)[C@@H](c2ccccc2)C1	169291122	JREUVLWRFWPBLC-JWQCQUIFSA-N	384.523	4.528	0	1	GJAF	
FC1(F)Oc2cc3nc(-c4ccc(-c5ccc(Cl)nn5)cc4)[nH]c3cc2O1	587085375	QCSDFNOQMLIRQF-UHFFFAOYSA-N	386.745	4.662	0	1	GJAF	
Fc1ccc(O[C@@H](c2ccccc2)c2nc3c(Cl)ncnc3[nH]2)c(Cl)c1	587159368	NNLIUUIAVPFQRA-HNNXBMFYSA-N	389.217	4.967	0	1	GJAF	
COc1ccc2c(c1)CC[C@](N)(c1nc3cc(C(F)(F)F)cc(Cl)c3[nH]1)C2	587245919	AYEPEQDKYKWDPC-GOSISDBHSA-N	395.812	4.587	0	1	GJAF	
C[C@]1(c2ccsc2C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587375294	MJAUPGXGJNMQEM-DYESRHJHSA-N	398.411	4.565	0	1	GJAF	
COC(C)(Cc1ccccc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3)OC	587524547	SALPPKZOJRMDIH-DEOSSOPVSA-N	394.511	4.998	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnc(Cl)c(Cl)c1	587551119	DIMCNRZUJJARAI-YJBOKZPZSA-N	388.206	4.797	0	1	GJAF	
CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC	587596850	PMVJWHDPSZYWDD-NFBKMPQASA-N	392.407	4.502	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3nc(Cl)ccc32)N1	587708493	YBQXTCZQJTZXEX-XTZNXHDOSA-N	395.703	4.751	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccncc2)N1	587779440	SJWGDQOFFIPKNM-QKKBWIMNSA-N	397.291	4.809	0	1	GJAF	
CC(=O)c1[nH]c(C)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587791974	NLEWHAAPZZQWOP-ZRNGKTOUSA-N	393.300	4.533	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc([C@H]3CCCO3)s2)N1	587855762	VZJFNMZFANEJFP-ULMHFPJVSA-N	397.313	4.520	0	1	GJAF	
O=C(c1cc(Br)c(Cl)o1)n1nc2cc1Oc1ccc(F)cc1-2	587872475	LQEJEWNKJJASGJ-UHFFFAOYSA-N	383.560	4.492	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1ccc(-c3ccccc3N)cc1)N(C)[C@H](C)C2	962561558	DFWRJUUNUDRQMY-GYCJOSAFSA-N	388.511	4.919	0	1	GJAF	
C[C@]1(c2csc3ccc(F)cc23)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962731735	UBFQBGDOONKHKJ-APWZRJJASA-N	393.405	4.950	0	1	GJAF	
CC[C@@H](C(=O)O)n1cc([C@@H]2NCCc3c(OC)ccc(Cl)c32)c2ccccc21	963259797	USRAXACTZBJFDT-UWJYYQICSA-N	398.890	4.574	0	1	GJAF	
COc1cc(N[C@H](C)CCCN)c2nc(C)ccc2c1OC1CCC(F)CC1	1857560224	HNKIZYDONZIZSH-ODIFPOPNSA-N	389.515	4.751	0	1	GJAF	
COc1ccc(C(=O)O)cc1N=c1[nH]c(-c2ccc3ccccc3c2)cs1	1857603314	LDJHCBACIYXHNC-UHFFFAOYSA-N	376.437	4.836	0	1	GJAF	
CC=C(C)C(=O)OCc1c2c(c(OC)c3occc13)C=C[C@H](OC(C)=O)[C@H]2C	2356545980	VHROMCDANKGQDY-ACJLOTCBSA-N	384.428	4.513	0	1	GJAF	
O=C(Nc1ccc(F)cc1)c1csc([C@@H](O)c2cccc(C(F)(F)F)c2)n1	82078729	JGCBHXFCMKRFIR-HNNXBMFYSA-N	396.365	4.635	0	3	GJAF	
Nc1nc2ccc(Cl)cc2cc1C(=O)NCCc1ccc(Cl)cc1Cl	95599115	VUHXVWSJQWQVGP-UHFFFAOYSA-N	394.689	4.750	0	3	GJAF	
Cc1ccc(CCNC(=O)CSCc2nc(-c3ccccc3C)oc2C)cc1	5057489	LXEZTJBSSITMHE-UHFFFAOYSA-N	394.540	4.859	0	1	GJAF	
CN1Cc2cc(OCCCN3CCCCC3)ncc2[C@@H](c2cccc(Cl)c2)C1	28883031	GQEPEMYIRJCODM-JOCHJYFZSA-N	399.966	4.567	0	1	GJAF	
CN1CCC(Oc2cnc3cc(C(F)(F)F)cc(-c4ccccc4)c3n2)CC1	40863233	ZYBUEDQNBAWSBZ-UHFFFAOYSA-N	387.405	4.789	0	1	GJAF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc([C@H](N)N=O)ccc3[nH]2)cc1	586879805	RNDKHYPBABSIQC-HXUWFJFHSA-N	386.411	4.627	0	1	GJAF	
CC(=O)C(C(C)=O)c1ccccc1-c1nc2cc(Br)c(C)c(C)c2[nH]1	586882118	KEXXWJOYEGYEAC-UHFFFAOYSA-N	399.288	4.871	0	1	GJAF	
CC[C@H]1OCCC[C@@H]1c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	586914116	UKUPGKOCGKOKOL-QPUJVOFHSA-N	393.203	4.897	0	1	GJAF	
Cc1cc2c(Br)ccc(-c3nc4ccc(C(=O)N(C)C)cc4[nH]3)c2o1	587004632	WPZMNNPATAOSSP-UHFFFAOYSA-N	398.260	4.749	0	1	GJAF	
CC(C)CCOc1cc2nc([C@H](N)c3ccsc3)[nH]c2cc1Br	587025622	PBLZOBUZOPLTJD-MRXNPFEDSA-N	394.338	4.860	0	1	GJAF	
Oc1nccc2[nH]c(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc12	587056412	NQQKFEBVUUDALB-UHFFFAOYSA-N	376.199	4.809	0	1	GJAF	
C[C@@H](Oc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1)C(=O)O	587106062	HVBYZQAXVHIPNM-CQSZACIVSA-N	395.414	4.965	0	1	GJAF	
Fc1c(F)c(F)c(/C=C/c2nc3cncc(Br)c3[nH]2)c(F)c1F	587133132	YDUYDFMSRJBKDI-OWOJBTEDSA-N	390.109	4.586	0	1	GJAF	
Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3ccc(C(=O)O)cc3[nH]2)c1	587196175	RPAWEIJYAZGGGA-UHFFFAOYSA-N	381.432	4.608	0	1	GJAF	
COc1cc2nc([C@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2cc1Cl	587219132	MFVOKUAVTOBBKL-HXUWFJFHSA-N	391.858	4.744	0	1	GJAF	
Nc1ccc(/C=C/c2nc3c(Br)ccc(Br)c3[nH]2)cc1	587251805	OJYXCSCUJWJSFD-FPYGCLRLSA-N	393.082	4.841	0	1	GJAF	
CC(C)[C@@]1(c2ccncc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339739	QWJMESMRNCSNGD-GGAORHGYSA-N	377.415	4.837	0	1	GJAF	
CCOc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1	587342168	ZLBSRVDERXRKGT-JTHBVZDNSA-N	393.414	4.599	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cc(Cl)c(N)c(C(F)(F)F)c1)[C@@H](C2)C3=O	587422152	RTWDLASDCCGLEE-SGTLLEGYSA-N	397.780	4.612	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(COc4cc(C)cc(C)c4)o1)[C@@H](C2)C3=O	587455629	OLYVEELPJIRFCX-YADARESESA-N	390.435	4.973	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(Cl)c[nH]c2nccc1-2	587551925	LFFSFUSXRACGIG-XLIONFOSSA-N	392.798	4.576	0	1	GJAF	
CS(=O)(=O)c1ccc2[nH]c(-c3cccc(Cl)c3)c(-c3cccnc3)c2c1	587649686	SAQOSIRJCCDFJJ-UHFFFAOYSA-N	382.872	4.954	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(F)(F)F)nc2)N1	587717991	YGMPVHFAIRWWHW-GLEZIHRCSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccnc3)o2)N1	587780072	YCFVOMMBYMLMAU-WYRIXSBYSA-N	387.252	4.867	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC(Oc3ccccc3)C2)N1	587809122	HUOBVCCSEARCNO-CMQUCMFRSA-N	376.269	4.559	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3ncsc3c2)N1	587859871	YOHUYHKTRFTZIK-MGNBDDOMSA-N	391.309	4.996	0	1	GJAF	
CCOc1cc(-n2c(O)cc(C3CCCCC3)c2O)c(Cl)cc1C(=O)O	587940158	GZQDYNFGSQSAOS-UHFFFAOYSA-N	379.840	4.687	0	1	GJAF	
COc1ccc2c(c1)[C@@H](c1cc3cc(Cl)ccc3[nH]c1=O)N(C(C)C)CC2	962086105	CGIFQHREXGYLPW-NRFANRHFSA-N	382.891	4.546	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1cnc(-c3ccc(C)o3)s1)N(C)[C@@H](C)C2	962641000	XRNGNVOFOCCMJR-BUXKBTBVSA-N	384.501	4.695	0	1	GJAF	
CCn1c([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)nc2ccccc21	962695865	GEBKBYHSJGUUML-VFNWGFHPSA-N	381.520	4.648	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N1	962940317	AITNXBRSGQMEHD-MJZOOFNFSA-N	395.547	4.849	0	1	GJAF	
CCCc1sc([C@@]2(C)NCCc3nc4ccccn4c32)cc1Br	962982539	ITTJRCZWPDSQQY-GOSISDBHSA-N	390.350	4.520	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@H]3c1cccnc1Oc1ccc(C)cc1	963060323	SFRNIRXIHKTMPW-DEOSSOPVSA-N	397.478	4.974	0	1	GJAF	
C[C@@H]1CCC[C@@H]1N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1	1911570423	FXTWTPQSOXVELW-RFVSGWPVSA-N	399.332	4.981	0	1	GJAF	
COc1ccc2oc(Cc3cccc(C(F)(F)F)c3)c(CCNC(C)=O)c2c1	13474343	QZNYRKGPXRZKKE-UHFFFAOYSA-N	391.389	4.730	0	1	GJAF	
CC(C)(Oc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1)C(=O)O	26404099	AEOSSNBSFNHMAG-UHFFFAOYSA-N	383.231	4.879	0	1	GJAF	
C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cccc(C(C)(C)C)c4)cc3c21	28902026	MXMHFHLETXEEBL-ZDUSSCGKSA-N	375.472	4.565	0	1	GJAF	
O=C1Cc2c(OCCNCc3ccc(-c4ccccc4)cc3)ccc(Cl)c2N1	29571663	XJSQDZJJAFIJPV-UHFFFAOYSA-N	392.886	4.670	0	1	GJAF	
COC(=O)c1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1	49037486	QWXVYOSGNIDFQD-UHFFFAOYSA-N	389.480	4.626	0	1	GJAF	
CN(Cc1ccccc1)C(=O)c1ccc2cc(-c3n[nH]c4ccccc34)[nH]c2c1	66066375	FDJYILQLKXUKGQ-UHFFFAOYSA-N	380.451	4.983	0	1	GJAF	
O=C(c1cnc(NC2CCCCC2)nc1-c1ccccc1F)N1CCCCC1	82152111	NOFKZJCZYQMGON-UHFFFAOYSA-N	382.483	4.653	0	1	GJAF	
CC(=O)N[C@H](C)CCc1ccc(Oc2ncc(OC(C)C)cc2Cl)cc1	96167492	HLIBVWAIQKHSNO-CQSZACIVSA-N	376.884	4.772	0	1	GJAF	
CCN(Cc1ccc(O)cc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1	169347403	ZANCNHQPTYVTSF-UHFFFAOYSA-N	383.451	4.665	0	1	GJAF	
O=Cc1cc(Br)cc(-c2nc3cc(Br)c(F)cc3[nH]2)c1	586982510	LHRSMRRNPGLNTD-UHFFFAOYSA-N	398.029	4.707	0	1	GJAF	
Cc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c2oc(=N)[nH]c2c1	586987258	MEPPJVGVXXMYNU-UHFFFAOYSA-N	393.402	4.681	0	1	GJAF	
Nc1c(-c2nc3cc(Cl)cnc3[nH]2)sc2cc(Br)ccc12	587030562	FVSAJUOIWAFDSN-UHFFFAOYSA-N	379.670	4.838	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2cc(Cl)c(Cl)nc2[nH]1	587043200	QNLPFCYVQKITED-LLVKDONJSA-N	399.690	4.574	0	1	GJAF	
COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cc(Cl)cnc3[nH]2)c1	587146918	BJRARNYKUDWMLM-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
Fc1ccc(-n2nnc(-c3nc4cc(Cl)nc(Cl)c4[nH]3)c2C2CC2)cc1	587168911	RSFOAKMGLJELPF-UHFFFAOYSA-N	389.221	4.529	0	1	GJAF	
COc1ccc(-c2nc3cc(Cl)cc(C)c3[nH]2)c(I)c1	587179085	QBNIRPOEMCBMMZ-UHFFFAOYSA-N	398.631	4.805	0	1	GJAF	
COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1O	587348252	GUEOMZJYMOAIFV-GMAHTHKFSA-N	394.398	4.520	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(Cl)c(Cl)cc3c1OCCO3)O2	587379696	WBZWXVXPWBBWPF-IBGZPJMESA-N	394.254	4.536	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCCC(=O)O)(c1ccc(C(C)(C)C)cc1)O2	587409915	XWHSRYBYTJBUCW-XMMPIXPASA-N	395.499	4.990	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C(=O)c1ccc(C)c(C)c1)(c1ccccc1)[C@@H](C2)C3=O	587445974	QQIYZHCTSGUJKG-LVXARBLLSA-N	398.458	4.838	0	1	GJAF	
C[C@@H](C(=O)O)n1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587515319	KFOQDRYYFZLDGC-FPTDNZKUSA-N	389.451	4.872	0	1	GJAF	
CCOC(=O)[C@H]1CCc2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587524378	NHHUIZFJVDBRJC-BWKNWUBXSA-N	390.479	4.552	0	1	GJAF	
Cn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(F)cc21	587568325	HOWKPYIVOGMMNT-NFBKMPQASA-N	389.382	4.726	0	1	GJAF	
Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2n1	587586939	MBZPCFPPOHKZIB-QPPBQGQZSA-N	383.403	4.952	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(-c2ccccc2)on1	587587443	NWVZMMMURPBJJJ-NFBKMPQASA-N	385.375	4.750	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc3ccccc3cn2)N1	587779090	QCGOCXIXEXVTQM-ODXCJYRJSA-N	385.280	4.934	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1cccc3cccc2c13	587825482	DTAGQHOEDYJJMS-WIUDPPPLSA-N	396.259	4.716	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nccc(-c2cccc(OC)c2)n1	587871468	IHIOVTREGUDSDE-UHFFFAOYSA-N	390.418	4.543	0	1	GJAF	
Cc1ccc(-c2nnc(CCC(=O)n3nc4cc3Oc3ccc(F)cc3-4)o2)cc1	587873667	JZUVIMIUROXFMN-UHFFFAOYSA-N	390.374	4.426	0	1	GJAF	
Cc1ccccc1-c1nc(C)c(COc2ccc3c(c2)OC[C@H]3CC(=O)O)s1	653740491	XBNXBZLLUMDHTD-OAHLLOKOSA-N	395.480	4.957	0	1	GJAF	
Fc1cccc2c1NCC[C@]21c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962624647	FCSFFYYBJQSLQG-LVXARBLLSA-N	399.513	4.632	0	1	GJAF	
CCCOc1ccc([C@@H]2c3ccsc3CCN2Cc2cccnc2)cc1CO	962992569	HJVRXOBHJJHPDZ-HSZRJFAPSA-N	394.540	4.572	0	1	GJAF	
CC(C)c1ccc(-c2cc(CN3CCC[C@H](O)C3)nn2-c2ccc(F)cc2)cc1	1857562854	QYUTUJRTUZVDAM-QHCPKHFHSA-N	393.506	4.759	0	1	GJAF	
O=C(Nc1nc2cc(-c3ccccc3)ccn2n1)c1cc(Cl)cc(Cl)c1	1857564332	WWKLUULEZPQJGQ-UHFFFAOYSA-N	383.238	4.955	0	1	GJAF	
O=C1Nc2c(Cl)cccc2C1=CNCCNc1ccnc2cc(Cl)ccc12	1857622514	NLNOVTFVHIHTGV-UHFFFAOYSA-N	399.281	4.536	0	1	GJAF	
COc1ccc2c(ccn2CCC2CCN(C(=O)Oc3ccccc3)CC2)c1	1857631529	JFWOKKHABFAERW-UHFFFAOYSA-N	378.472	4.951	0	1	GJAF	
O=C(NCCc1ccc(F)cc1)c1c(-c2ccccc2F)noc1-c1ccoc1	775011	CYHKXTIYYQWXDF-UHFFFAOYSA-N	394.377	4.852	0	1	GJAF	
O=C(c1c[nH]c2c(Cl)ccc(OCCNCc3ccccc3)c12)C(F)(F)F	1903140	QBNVFACVZPZVHG-UHFFFAOYSA-N	396.796	4.735	0	1	GJAF	
COc1cc(O)c(-c2ccc(OC)c3c(O)cc(C)cc23)c2c1[C@@H](C)N[C@H](C)C2	5849012	AFHOBLZGERHVHS-ZIAGYGMSSA-N	393.483	4.839	0	1	GJAF	biogenic
CC(C)C[C@H]1[C@@H](OCc2ccccc2)CO[S@@](=O)N1[C@H](C)c1ccccc1	5850173	LYVCRTOMABRGLI-QAITXMHBSA-N	387.545	4.659	0	1	GJAF	
CC(C)N1CCC(NC(=O)c2cc3ccccc3n2-c2cccc(Cl)c2)CC1	14959736	AYWFFTBSKJPXKS-UHFFFAOYSA-N	395.934	4.887	0	1	GJAF	
Cc1ccc(N(C)C(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1	28232438	HTCQGVPSEDIYST-UHFFFAOYSA-N	395.466	4.867	0	1	GJAF	
O=C(O)c1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1	35259960	NTUVMOFSGKYQFZ-UHFFFAOYSA-N	378.428	4.811	0	1	GJAF	
Cc1ccc(C(=O)c2nc(N[C@@H](C)c3cccnc3)nc3ccsc23)s1	49113190	IRZLOJUOCLXRAI-LBPRGKRZSA-N	380.498	4.860	0	1	GJAF	
O=C(Nc1cccc(-c2ncccn2)c1)Nc1cc(Cl)nc2ccccc12	64510557	CCRLVFFVQIRVAA-UHFFFAOYSA-N	375.819	4.989	0	1	GJAF	
CCCCCc1ccc(CC/C(C)=C/CSC[C@H](NC(C)=O)C(=O)O)cc1	72117067	AMLGHKQQGKJBIG-UEBLJOKOSA-N	391.577	4.621	0	1	GJAF	
COc1cc(C(=O)c2csc(-c3ccc4[nH]ccc4c3)n2)cc(OC)c1OC	72118434	AXJOZZUCODVBKN-UHFFFAOYSA-N	394.452	4.548	0	1	GJAF	
CN(C(=O)Cn1c(=O)oc2ccc(-c3ccccc3)cc21)c1ccc(Cl)cc1	84733872	JIYOPUSYHWQGQH-UHFFFAOYSA-N	392.842	4.578	0	1	GJAF	
COc1ccc2cc(C(=O)Nc3ccc(C4CCN(C)CC4)cc3)sc2c1	84741759	CVHPGUWEZFJFEF-UHFFFAOYSA-N	380.513	4.971	0	1	GJAF	
COc1ccc([C@H](C)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC	95573919	GUQCQOSQMZKFIE-AWEZNQCLSA-N	382.456	4.883	0	1	GJAF	
CCN(CC)C(=O)[C@@H]1Sc2cc(O)ccc2-c2c1c1ccccc1n2CCF	96909188	SDGKIWUBFJUGKZ-OAQYLSRUSA-N	398.503	4.999	0	1	GJAF	
Brc1ccc(Cn2ccc3nc(COc4ccccc4)nc-3c2)cc1	100068228	XODMXFYZIDNVNN-UHFFFAOYSA-N	394.272	4.773	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1ccccc1OC	100704377	VRKAOQKIAHDYEY-OAHLLOKOSA-N	383.473	4.517	0	1	GJAF	
Cc1cc(CNC(=O)C(C)(C)c2nc3ccc(-c4ccccc4)cc3s2)on1	145451068	KKMHSJYFABZMSG-UHFFFAOYSA-N	391.496	4.854	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCCC(=O)N1Cc1ccc(OC(F)F)cc1	167403368	QJXPQQXXQSQUCE-INIZCTEOSA-N	391.414	4.559	0	1	GJAF	
Fc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1	169333971	CGGVRZZLSSPNEE-UHFFFAOYSA-N	383.386	4.790	0	1	GJAF	
Cc1cc(C)cc(C2=CCN(CCNC(=O)c3ccc4ccccc4c3)CC2)c1	169335028	RUMLTPKMHVVBEV-UHFFFAOYSA-N	384.523	4.976	0	1	GJAF	
CCCCCNC(=O)[C@@H]1C(C)=Nc2ccnn2[C@@H]1c1ccc(Cl)c(Cl)c1	169720756	BSNFYJQHPMCQJR-QZTJIDSGSA-N	393.318	4.808	0	1	GJAF	
C[C@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc2[nH]ccc2c1	205430689	YOVIPOGPVUTULK-AWEZNQCLSA-N	386.455	4.855	0	1	GJAF	
CC(=O)Nc1ccccc1-c1ccc(-c2nc3c(C(=O)O)cc(C)cc3[nH]2)cc1	474609805	VMHRBAGGFNGBPB-UHFFFAOYSA-N	385.423	4.862	0	1	GJAF	
COC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(C(=O)O)cc4C)cc3)nc12	586878598	AZFABGKAAOFTFK-UHFFFAOYSA-N	386.407	4.690	0	1	GJAF	
N[C@H](N=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2c1	587094590	CYZFLTDECQIFFF-CYBMUJFWSA-N	388.271	4.991	0	1	GJAF	
Cc1ccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2c1	587153766	CJPJKXICNVPLON-UHFFFAOYSA-N	375.403	4.695	0	1	GJAF	
CC[C@H](Oc1ccccc1F)c1nc2cccc(I)c2[nH]1	587156310	TZETUMCDJZDLFE-ZDUSSCGKSA-N	396.203	4.837	0	1	GJAF	
CC(C)Oc1cc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2cc1Br	587176475	MABORYINOVTJND-UHFFFAOYSA-N	389.228	4.795	0	1	GJAF	
CCCCOc1cc2[nH]c(-c3ccc(N(C)C)cn3)nc2cc1Br	587194259	BKWKXQAGYLIKLT-UHFFFAOYSA-N	389.297	4.632	0	1	GJAF	
Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3c(S)nc(S)nc3[nH]2)c1	587241029	OGRINTCUBROIQN-UHFFFAOYSA-N	394.529	4.540	0	1	GJAF	
Cc1ccc([C@@]2(Cc3nc4ccccc4[nH]3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587395646	DEWGARJFEQDKTJ-VWLOTQADSA-N	397.478	4.865	0	1	GJAF	
CCCCc1ccc([C@]2(CCC(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1	587406080	FJAYYDILFCYNAA-QHCPKHFHSA-N	381.472	4.645	0	1	GJAF	
C[C@]1(c2ccc(Br)cc2N)CC(=O)c2ccc3c(c2O1)CCCC3	587501761	KCAFEPKANMDFNL-HXUWFJFHSA-N	386.289	4.791	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C	587868062	FRMWTEAMESHVHS-SUMWQHHRSA-N	393.409	4.851	0	1	GJAF	
COc1ccc([C@@H](O)[C@H](C)c2nc3cc(Br)cc(Cl)c3[nH]2)cc1	587938321	UXZDKDOUTRRALD-FVMDXXJSSA-N	395.684	4.825	0	1	GJAF	
O=C1C[C@@H]2CCN(Cc3nccs3)[C@@H]3CCC[C@H]([C@H]1Cc1ccccc1)[C@@H]23	1772585561	XFPPIXDIYHAFIC-AAGQGRHCSA-N	380.557	4.582	0	1	GJAF	
Cc1nn(Cc2ccccc2-c2cc3ccc(Cl)cc3[nH]2)c(C)c1CC(=O)O	1772619655	YBEQBMNESOKHBS-UHFFFAOYSA-N	393.874	4.977	0	1	GJAF	
CCOc1ccccc1C[C@H]1COC(=O)[C@@H]1Cc1ccc(Cl)c(Cl)c1	1772620695	WVEXXTTWKUGUGO-JKSUJKDBSA-N	379.283	4.967	0	1	GJAF	
CCc1sc2ncnc(N[C@H](C)C(=O)O)c2c1-c1ccc2ccccc2c1	1857588268	WUTMSEMLODOSJM-GFCCVEGCSA-N	377.469	4.959	0	1	GJAF	
CCCCN(C=O)c1c(CC)nc2c(OCc3ccc(Cl)cc3)cccn12	61908448	LVMMBPCGPKQELG-UHFFFAOYSA-N	385.895	4.892	0	3	GJAF	
CCOC(=O)OC[C@H]1O[C@@H](c2ccccc2)C=C[C@@H]1Oc1ccc(F)cc1C	7992156	JLORJGVBMNPFGV-QHAWAJNXSA-N	386.419	4.751	0	1	GJAF	
CN1CCC(c2coc3ccc(NC(=O)c4ccc(F)cc4Cl)nc23)CC1	13588434	IWNPMSHFWIZUSM-UHFFFAOYSA-N	387.842	4.682	0	1	GJAF	
CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(Cl)c(Cl)c2)cc1	14966516	RBIUIGNTQJKKIX-UHFFFAOYSA-N	388.302	4.789	0	1	GJAF	
COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CCCC[C@@H]23)cc1OC	26568384	IPBKYRYKTIGBGW-MOPGFXCFSA-N	384.520	4.779	0	1	GJAF	
O=C(Nc1ccccc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1	38238847	XVWZNBHOIBWEOU-UHFFFAOYSA-N	387.483	4.829	0	1	GJAF	
O=S(=O)(Nc1ccccc1SCc1ccc2ccccc2n1)C(F)(F)F	40504579	IRUWRADBPRIFRY-UHFFFAOYSA-N	398.431	4.789	0	1	GJAF	
FC(F)(F)c1cccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)c1	40951538	PBSCJZOXINETHX-UHFFFAOYSA-N	395.388	4.960	0	1	GJAF	
Cc1cc(NCCc2ccccc2)nc(NC(=N)Nc2ccc(Cl)cc2)n1	45192874	MAWVFNZYCWVYTG-UHFFFAOYSA-N	380.883	4.552	0	1	GJAF	
COc1ccc(Oc2ccc(-c3cc4ccc(C5=NCCN5)cc4[nH]3)cc2)cc1	45355749	DTQHTIHDODVPBI-UHFFFAOYSA-N	383.451	4.986	0	1	GJAF	
Brc1ccc(NCc2nc3ccc(Br)cc3[nH]2)cc1	49088976	FQHJBUSXBXNTHX-UHFFFAOYSA-N	381.071	4.700	0	1	GJAF	
CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(C)cc4)nc3c2)ccn1	71333594	OQHDANFEHJZHFU-UHFFFAOYSA-N	390.468	4.895	0	1	GJAF	
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc2ccn(C(C)C)c2c1	96926904	XALOBQSJVMLOIC-UHFFFAOYSA-N	375.472	4.675	0	1	GJAF	
CC[C@@H](C)C(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1	200377628	TYRNFFVYVNRRJK-GFCCVEGCSA-N	375.266	4.686	0	1	GJAF	
O=C(NCC1(c2ccc(Cl)nc2)CCCCC1)[C@H]1CCCc2ncsc21	211887512	UULLWSUBJVMANU-HNNXBMFYSA-N	389.952	4.630	0	1	GJAF	
Clc1cc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2nc1Cl	587006289	CZUGIZYBFGMABP-UHFFFAOYSA-N	383.036	4.571	0	1	GJAF	
CCO[C@@H](C)c1nc(C)c(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)s1	587013792	CHJQYNAPUHYYOX-LBPRGKRZSA-N	393.516	4.924	0	1	GJAF	
O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2cc(Cl)c(Cl)nc2[nH]1	587108404	LXYLKMOXKBFHAL-UHFFFAOYSA-N	376.121	4.649	0	1	GJAF	
FC(F)(F)Oc1ccc2c(-c3nc4nc(Cl)c(Cl)cc4[nH]3)n[nH]c2c1	587127194	OASQRVHTZXFZJS-UHFFFAOYSA-N	388.136	4.707	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2ccc(Br)c(F)c2[nH]1	587233042	GGXNHXVPTLMZHV-GXSJLCMTSA-N	398.276	4.625	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cn(-c4ccccc4)nc1C(C)(C)C)[C@@H](C2)C3=O	587431634	LEWPQSCCEXSSME-JTSKRJEESA-N	388.467	4.667	0	1	GJAF	
COc1cc(Cl)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587550508	WURUTRSCQCGCOL-GHTZIAJQSA-N	382.799	4.757	0	1	GJAF	
CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(F)c1	587567621	IABDIFCVFKJTDV-UGKGYDQZSA-N	380.371	4.633	0	1	GJAF	
COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl	587697875	UQIYDVARTCAOPG-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccco2)(C(F)(F)F)N1	587709056	HPGNIMHZRHQSCB-CLAHSXSESA-N	378.163	4.521	0	1	GJAF	
COc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(F)c1	587723962	CUBUJPQODMSCCU-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
CC(C)[C@@]1(c2ccccc2N)N[C@H](C)Cc2cc(Br)c(F)cc21	587745530	FYCKPTZPBRPPDA-BLVKFPJESA-N	377.301	4.604	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]2c2ccccn2)N1	587769396	GCPAJQHGFQBGKC-BBEGDGIKSA-N	375.285	4.680	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OC(C)(C)C)n2)N1	587769502	GODOHTFFJSFCMY-ADLMAVQZSA-N	393.300	4.784	0	1	GJAF	
CCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587803047	VQRCCELXUZSAQJ-HXPMCKFVSA-N	378.285	4.919	0	1	GJAF	
CCC(=O)Oc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587810762	LOKAWANXWMQJIG-WLRWDXFRSA-N	392.268	4.527	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CSCc3ccccc32)N1	587853782	BJWQPTOIMBVOKG-ADLMAVQZSA-N	378.310	4.613	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc3ccsc3c2)N1	587854130	BNTWILRVLNPBFR-HUTHGQBESA-N	377.282	4.822	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3ncsc3c2)N1	587858449	QRWWZDVXLPQHSG-MLCYQJTMSA-N	391.309	4.996	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=N)c1cc(Cl)ccn1	587864996	NOXFSUNXAKXYBJ-UHFFFAOYSA-N	394.784	4.890	0	1	GJAF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@]2(c1ccccc1)c1ccncc1	962709347	NRQCKFZKEQDWIM-YKSBVNFPSA-N	390.527	4.876	0	1	GJAF	
Cc1c(-c2ccc(OCCN3CCCCC3)cc2)[nH]c2cccc(F)c2c1=O	1857619023	JFYWMJVCPKUIID-UHFFFAOYSA-N	380.463	4.507	0	1	GJAF	
Fc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1	1857655013	YCHUIPRHXNYBMZ-UHFFFAOYSA-N	387.458	4.640	0	1	GJAF	
CC=CC=CC=C1[C@H](OCc2c(O)cccc2CCC)[C@@](C)(OC)O[C@H]1OC	2356542663	AUBCKIXAYUWPAW-ZRBLBEILSA-N	388.504	4.654	0	1	GJAF	
CCCCNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccccc1OCC	2480370	JKPLYULUEHZIHW-UHFFFAOYSA-N	394.471	4.946	0	1	GJAF	
CC1=C(C(=O)O)[C@H](CCCCCCCCCCCCCCC(=O)O)OC1=O	14681311	RKCUYAAZRBRGTN-KRWDZBQOSA-N	382.497	4.859	0	1	GJAF	biogenic
O[C@H](CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1	20462269	GNRPHCIICDRMRL-RUZDIDTESA-N	386.539	4.517	0	1	GJAF	
O=C(Nc1nc(-c2ccccc2F)cs1)c1ccc(Nc2ccncn2)cc1	28952512	WRNFABFCBYCXMM-UHFFFAOYSA-N	391.431	4.735	0	1	GJAF	
CCCOc1cc2c(N3CCC[C@@H](c4ccccc4)C3)ncnc2cc1OC	34660285	ADRRQOWUXMNGNP-GOSISDBHSA-N	377.488	4.811	0	1	GJAF	
O=C1CCc2ccc(Cl)cc2N1CCc1nc(-c2cccc(Cl)c2)no1	84690251	MCAKTFKDPVNZIW-UHFFFAOYSA-N	388.254	4.565	0	1	GJAF	
COc1ccccc1[C@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(C)cc1	96177204	NLLIPZAMDOVPBL-FQEVSTJZSA-N	375.472	4.774	0	1	GJAF	
C[C@@H](c1ccccc1)[C@@H](O)/C=C/[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O	100569709	VGRCPALIWBYEPM-WHIIMZLLSA-N	384.516	4.702	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2ccc(F)c(F)c2)cc1	101124361	ZWSYVYDIGZMJAY-NUULUNKPSA-N	395.449	4.671	0	1	GJAF	
CCCc1sc(=N)[nH]c1-c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	587012614	DHJOODYBVXJUJK-UHFFFAOYSA-N	376.791	4.603	0	1	GJAF	
FC(F)(F)c1cc(Br)c2[nH]c(C(F)(F)c3ccccn3)nc2c1	587090010	KFOKCXYEVWMDHO-UHFFFAOYSA-N	392.125	4.879	0	1	GJAF	
O=C(O)Cc1c(-c2cc(F)ccc2O)nc2cccc3c2c1-c1ccccc1C3=O	587103905	OGNQUHVBPZRSHJ-UHFFFAOYSA-N	399.377	4.585	0	1	GJAF	
COc1cc2nc([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2cc1Cl	587167288	LMHBEBCKJLGVTH-INIZCTEOSA-N	388.830	4.733	0	1	GJAF	
C[C@]1(COc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587347594	LNTPFNTVKLVBIQ-JTHBVZDNSA-N	378.399	4.728	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](CCc1cccc(Br)c1C)[C@@H](C2)C3=O	587411238	COQWMKJQLJBUAH-NVXWUHKLSA-N	387.273	4.515	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)cc(F)c1O	587553932	BZADBNITZFVHLO-JXFKEZNVSA-N	386.762	4.593	0	1	GJAF	
Cc1cc(Cl)cc2c(CC(=O)O)c(-c3cc(Br)ccc3O)[nH]c12	587623790	PLKLBALQSFZFBO-UHFFFAOYSA-N	394.652	4.892	0	1	GJAF	
CCOc1ccc(-c2nn(C(=O)CC(C)C)c(=O)c3ccccc23)cc1OCC	587670696	HBINQQXVOPNDKM-UHFFFAOYSA-N	394.471	4.547	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC=CC=C2Br)N1	587678427	CCRTTXULPCGVDS-QLJPJBMISA-N	399.101	4.723	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cc(F)cc(F)c32)N1	587738375	NTXDCVSSHSTZEG-YYSFKGJASA-N	382.223	4.590	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3[nH]c(O)cc3c2)N1	587801968	JDOUDXMVXXFYBI-DGIBIBHMSA-N	389.268	4.573	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(SC)cc1	587864412	ZZOPDMDSKZWVBY-UHFFFAOYSA-N	392.402	4.988	0	1	GJAF	
Fc1ccc(F)c([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1F	962641822	SLHJQWVHZBWFQO-UUOWRZLLSA-N	394.440	4.940	0	1	GJAF	
CC1(C)CCC(C)([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)CC1	962674028	VBYGOJYVPULVJU-NTKDMRAZSA-N	380.532	4.981	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@H](c1ccc2ccnc(Cl)c2c1)NCC3	963054250	HZGDENBFDYEQBI-HXUWFJFHSA-N	375.859	4.680	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@@H](C[C@H]1CCCCN1Cc1ccccc1)C2	1772605582	PHAIBLWZGRZXCU-WOJBJXKFSA-N	379.500	4.504	0	1	GJAF	
CCCC[C@@H]1CNCCN1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1	61711147	HWTOBJWIYGDBEA-MRXNPFEDSA-N	382.392	4.731	0	3	GJAF	
COc1ccc2c(c1)OC[C@@H]1c3cc(O)c(OCc4ccccc4)cc3O[C@H]21	1632027	PDTQQLCWYVFMQN-WZONZLPQSA-N	376.408	4.590	0	1	GJAF	
COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)N[C@H]4C)ccc(O)c12	1858756	JOXWHCNNDTWJPX-OLZOCXBDSA-N	379.456	4.536	0	1	GJAF	biogenic
CCn1nc(C)c(CN2Cc3ccccc3O[C@@H](c3ccccc3OC)C2)c1C	12029571	KSESKDGYYBSFFF-XMMPIXPASA-N	391.515	4.664	0	1	GJAF	
O=C1CCCCCCCCCCCCCC/C=C2\C[C@@](CO)(CO1)OC2=O	13581354	UXTDPCDQKSOTTB-PGPKDTDWSA-N	380.525	4.609	0	1	GJAF	
COc1cc(C(=O)O[C@@H]2C/C=C(/C)CCCC(C)(C)[C@@H](O)/C=C/2C)ccc1O	14441610	VCQQSPUHIVJOLT-RZQFJIBVSA-N	388.504	4.780	0	1	GJAF	
COc1c(CC=C(C)C)cc2c(c1OC)OC[C@@H]1c3cc4c(cc3O[C@@H]21)OCO4	14613158	XWPFSIAQJJWHLN-IERDGZPVSA-N	396.439	4.551	0	1	GJAF	biogenic
CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(SC)cc1	27859871	CJMYCESOBUEIHX-HXUWFJFHSA-N	398.528	4.672	0	1	GJAF	
NC(=O)c1ccc(-c2cnc(CCCc3ccc(-c4ccccc4)cc3)o2)nc1	29135657	DFDJBNNGJXQWLO-UHFFFAOYSA-N	383.451	4.678	0	1	GJAF	
O=C(Nc1ncc(C(F)(F)F)o1)C1c2ccc(F)cc2Oc2cc(F)ccc21	34010371	ANKWWUIKGZKWNU-UHFFFAOYSA-N	396.271	4.848	0	1	GJAF	
CC(=O)OCCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O	66099853	JSPKDMBRWMYKLY-UHFFFAOYSA-N	376.239	4.608	0	1	GJAF	
COc1ccccc1-c1ccc2ncc(-c3cccc(OC(F)(F)F)c3)n2n1	82082391	XRDRHYBKTCOPLR-UHFFFAOYSA-N	385.345	4.971	0	1	GJAF	
COCCCNc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2ccco2)n1	82165350	GZSAKVXFCRKBHK-UHFFFAOYSA-N	390.443	4.815	0	1	GJAF	
CCO/C(O)=C1/C(C)=Nc2nc(SC)nn2[C@H]1c1cccc(Cl)c1Cl	100853615	IEKPKNDGIQAXAW-UROBUVALSA-N	399.303	4.808	0	1	GJAF	
COc1ccc([C@@H]2C3=C(O)CCCC3=Nc3nc4ccccc4n32)c(OC)c1	103964273	MTJQWGHCTACHFY-OAQYLSRUSA-N	375.428	4.725	0	1	GJAF	
Clc1cnc2nc1NCCCc1cccc(c1)OCCc1cccc(c1)N2	142443170	NLGCDKKLEZPXLI-UHFFFAOYSA-N	380.879	4.853	0	1	GJAF	
O=C(NCCN1CC=C(c2cc(F)cc(F)c2)CC1)c1ccc2ccccc2c1	169335024	BUBMDQIXSUMGRI-UHFFFAOYSA-N	392.449	4.637	0	1	GJAF	
CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(C(C)(C)C)cccc3[nH]2)cc1	586937411	DDRGAPZDBWJCIH-AWEZNQCLSA-N	385.533	4.604	0	1	GJAF	
COc1cc2nc(CSc3nnc(-c4ccc(C)cc4)n3C)[nH]c2cc1Cl	586964689	BNGJHKVITKNOFE-UHFFFAOYSA-N	399.907	4.621	0	1	GJAF	
C[C@H](Oc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1)C(=O)O	587106059	HVBYZQAXVHIPNM-AWEZNQCLSA-N	395.414	4.965	0	1	GJAF	
COC(=O)c1ccc2nc(/C(=C\c3ccc(F)cc3)c3cccs3)[nH]c2n1	587164458	RCUPZSWWCHKQMT-KAMYIIQDSA-N	379.416	4.534	0	1	GJAF	
Cc1c(F)ccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)[nH]c12	587229977	OEGDBHNGIMLYPQ-UHFFFAOYSA-N	396.466	4.975	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(-c3cccc(-c4cccc(NC)c4)c3)[nH]c2c1	587233957	XWJRKKJFOXOUPM-UHFFFAOYSA-N	391.496	4.732	0	1	GJAF	
COc1cccc(F)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587330432	HOKFNYNUJPIMFB-OFNKIYASSA-N	396.389	4.953	0	1	GJAF	
COc1ccc(COc2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)cc1	587400149	ORQGPIAARHZPPR-HSZRJFAPSA-N	389.451	4.871	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(COc3ccc4c(c3)CCC4)o1)O2	587407260	BKSARTPJADOSKD-HSZRJFAPSA-N	389.451	4.944	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccc(Cl)cc4)nc1)[C@@H](C2)C3=O	587419411	DWTCLXYAJPITJN-HTAPYJJXSA-N	377.827	4.899	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(OC(F)F)ccc4ccccc14)[C@@H](C2)C3=O	587422752	QLXIVJKESCRTED-YCRPNKLZSA-N	382.362	4.939	0	1	GJAF	
COc1cc2c3c(c1)O[C@](/C=C/N(C)C)(c1ccc(C(C)(C)C)cc1)[C@@H](C2)C3=O	587430529	VFMOAJRKTFPOIE-KXPSXXLLSA-N	391.511	4.711	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(F)cc1N1CCCC1)CC2=O	587467255	PQXHCBDDFJDIBH-HSZRJFAPSA-N	383.463	4.965	0	1	GJAF	
Cc1nc(N2CCCCC2)ncc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587515532	TYIGOIQLRRNBJO-DEOSSOPVSA-N	391.515	4.535	0	1	GJAF	
Cc1nc(COc2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)no1	587522352	DWTFUVMTESEUCH-NRFANRHFSA-N	390.439	4.542	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2cccc(F)c2n1	587569843	MMFNARAUMKAFDF-WMZHIEFXSA-N	387.366	4.782	0	1	GJAF	
COc1ccc([C@H](C)[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587602517	YFEVDBNKONRUGM-OQHVVPOVSA-N	390.435	4.925	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc(C(F)(F)F)cs2)N1	587711131	GEFVEUGRWJDCJJ-SREIQFSDSA-N	395.219	4.687	0	1	GJAF	
COc1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1F	587713976	DSYZKCLOFCQLAD-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
CCCCn1nc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C	587763293	JDZYWHDCKXVAPT-BBATYDOGSA-N	380.305	4.517	0	1	GJAF	
COc1ccc(CC[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587772495	NZZOQXBFMJFZIY-ZBEGNZNMSA-N	393.300	4.508	0	1	GJAF	
COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(C)cc(Br)cc3[nH]2)cc1	587785308	MTXALFLNVVUJJG-LSDHHAIUSA-N	385.261	4.577	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(C)(C)Cc3occc32)N1	587835054	UHQXTYAGHHZURJ-WYRIXSBYSA-N	378.285	4.931	0	1	GJAF	
CCOc1cc([C@]2(C)c3ccsc3CCN2Cc2cccn2C)ccc1OC	962395752	DSJPEPWWBVPPHR-HSZRJFAPSA-N	396.556	4.816	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnn(-c3ccc(OC)cc3)c2C)N1	962961472	XFVMVYUNSJWEPV-VOIUYBSRSA-N	386.499	4.684	0	1	GJAF	
COc1ccc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccccc2)cc1	1772575909	AWDPFCOZJFKDOX-UHFFFAOYSA-N	388.492	4.995	0	1	GJAF	
Cc1cccc([C@@H](C)N=c2[nH]c(C)nc3cc(C)c(-c4ccc(=O)n(C)c4)cc23)c1	1857573758	QUZWAPFYBFPDNR-QGZVFWFLSA-N	398.510	4.516	0	1	GJAF	
O=C1CN(C(=O)c2ccccc2F)[C@H](c2ccccc2)c2cc(Cl)ccc2N1	2724556	JVDNHGVLKRELPZ-OAQYLSRUSA-N	394.833	4.663	0	3	GJAF	
CCO/C(O)=C1/C(C)=NC(C)=C(C(=O)OCCSc2ccccc2)[C@@H]1C	26816145	CUHAMGYOMBKPLA-RDCVWBNRSA-N	375.490	4.513	0	1	GJAF	
CCCCN(c1nc2ccccc2[nH]1)C1CCN(CCc2ccccc2)CC1	29561018	QRBGWCFNEYQKSJ-UHFFFAOYSA-N	376.548	4.877	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(CN5CCCCC5)CC[C@@]43C)[C@@H]1CCC2=O	72112395	VGOBQSMSIXTXDQ-SMUKYFJDSA-N	387.608	4.815	0	1	GJAF	
O=C(c1ccccc1)c1[nH]c2ncnc(-c3ccccc3)c2c1-c1cccnc1	96921510	LSPCBQILRIZZNK-UHFFFAOYSA-N	376.419	4.918	0	1	GJAF	
O=c1c2cc(F)ccc2nc(/C=C(\O)c2ccccn2)n1-c1ccccc1Cl	100014153	IROLZXWFUOETLD-UNOMPAQXSA-N	393.805	4.629	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1ccncc1	100704372	BDMSASUEUACZBT-CQSZACIVSA-N	382.489	4.539	0	1	GJAF	
CC(C)c1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3nc(Cl)ccc23)cc1	169311780	DMUIWZKIWJJMAS-UHFFFAOYSA-N	393.874	4.991	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@H]1O2	253708571	VGRCPALIWBYEPM-SHNADTDOSA-N	384.516	4.702	0	1	GJAF	
Cc1ncc(NC(=O)NCc2ccccc2C(F)(F)F)c(-c2ccccc2)n1	584905225	WEXHMXAXMQENNT-UHFFFAOYSA-N	386.377	4.793	0	1	GJAF	in-vitro
FC(F)(F)C(F)(F)c1cc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2cn1	586886168	OJXPQUDGQTYCJJ-SJCJKPOMSA-N	379.332	4.984	0	1	GJAF	
Cc1ccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2c1C	586921151	DEMAKLIYQMENAY-UHFFFAOYSA-N	376.481	4.821	0	1	GJAF	
Fc1cnc(Cl)c2[nH]c(COc3ccc(Cl)cc3Br)nc12	586976589	GQDKDGQONSQITQ-UHFFFAOYSA-N	391.027	4.745	0	1	GJAF	
Cc1cc(Cl)ccc1OCCCc1nc2c(Br)ccnc2[nH]1	587066438	NPMRGJWRURKEFJ-UHFFFAOYSA-N	380.673	4.694	0	1	GJAF	
CC[C@H](C)n1cc(Cl)c(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)n1	587080373	PHPFTCFRLDXQEE-YFKPBYRVSA-N	379.173	4.513	0	1	GJAF	
COC(=O)c1ccnc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c1	587096112	DDTIKQGTRGWYDK-UHFFFAOYSA-N	380.403	4.603	0	1	GJAF	
CNc1c(F)cccc1-c1nc2c(Br)ccc(Br)c2[nH]1	587135524	FTKLSGADWDEHFW-UHFFFAOYSA-N	399.061	4.936	0	1	GJAF	
C[C@@]1(c2ccc(N)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335497	RBFWHFJLZUGXQM-UNMCSNQZSA-N	381.378	4.527	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Br)cc1F)(C1CC1)O2	587383080	XFOSGWUPGIKOEP-IBGZPJMESA-N	390.252	4.750	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(C(C)(C)Br)[C@@H](C2)C3=O	587415883	YVQWIIWMHKPOCE-MGPUTAFESA-N	387.273	4.512	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](/C=C/N(C)C)(c1ccc(C(C)(C)C)cc1)[C@@H](C2)C3=O	587430525	VFMOAJRKTFPOIE-HTRLVQCPSA-N	391.511	4.711	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OC4CCCC4)c(OC)c1)[C@@H](C2)C3=O	587441056	DUFNEGLNVMIYJS-GAJHUEQPSA-N	380.440	4.514	0	1	GJAF	
C[C@H](C(=O)O)n1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587515320	KFOQDRYYFZLDGC-JLCFBVMHSA-N	389.451	4.872	0	1	GJAF	
COc1c(C)cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587596963	XTBXTDNRQXASMP-HYBUGGRVSA-N	390.435	4.895	0	1	GJAF	
CCO[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1(CC)CC	587602796	YXQNFAQOTNVLPZ-MSYCTHLASA-N	382.456	4.708	0	1	GJAF	
CCOc1cc(C(C)=O)c(OCC)n1-c1cc(Cl)cc(Br)c1	587940909	NPEOHMPGRXRBBR-UHFFFAOYSA-N	386.673	4.893	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c(CC3CCC(C)(C)CC3)nc2c1	587963831	UGZQMXFJSPBKAF-UHFFFAOYSA-N	379.298	4.871	0	1	GJAF	
Cc1cccc([C@@H]2CCCN2CCCn2nnc(-c3ccccc3Cl)n2)c1	1857617810	RRADGYNJIQIPSI-FQEVSTJZSA-N	381.911	4.529	0	1	GJAF	
CC(C)C1=C2[C@@H]3C[C@H]4O[C@@](O)(C=C4[C@@H]4O[C@@H](C)[C@@H](C)O4)[C@@]3(C)CC[C@@]2(C)CC1	2356325036	MOXLDRPILCQQSB-CBVGWGBWSA-N	388.548	4.723	0	1	GJAF	
COC(=O)C1=C[C@H](OC(C)=O)C[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCc1ccoc1	2356630697	AHATTYLVLSMFAQ-WWQQZRQXSA-N	388.504	4.706	0	1	GJAF	
O=[S@@]1C(=c2ccc(=C3Sc4ccccc4S3)cc2)Sc2ccccc21	4613275	ADPFMKNCLZCAMG-RUZDIDTESA-N	396.583	4.630	0	1	GJAF	
CCN1c2ncc(CCc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21	6385128	CKKSVVDATCYHNV-UHFFFAOYSA-N	392.890	4.663	0	1	GJAF	
CN(C)Cc1ccc(CSCCCCSCc2ccc(CN(C)C)o2)o1	13452564	QLQLZILPUSPCNJ-UHFFFAOYSA-N	396.622	4.943	0	1	GJAF	
Clc1ccc2c(c1)C(N1CCN(C3CCCCC3)CC1)=Nc1cccnc1N2	13492076	YQKVPKZIEDUDMI-UHFFFAOYSA-N	395.938	4.821	0	1	GJAF	
Fc1ccc(/C=C/c2noc(-c3ccccc3I)n2)cc1	72134871	VLGZMEDFRZZIRD-JXMROGBWSA-N	392.171	4.651	0	1	GJAF	
COc1cccc2sc(NC(=O)c3ccc(COc4ccccc4)o3)nc12	95755501	LPXFAEHYPGSHPK-UHFFFAOYSA-N	380.425	4.729	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1ccc(OC)cc1	100704551	GUNASCZJUYFZRC-OAHLLOKOSA-N	383.473	4.517	0	1	GJAF	
CC(C)[C@@H](NCc1nc(-c2ccc(C(F)(F)F)cc2)ccc1F)C(C)(C)O	204415266	ZBKGJRHBUKGAED-GOSISDBHSA-N	384.417	4.792	0	1	GJAF	
FC1(F)CCN(c2cc(-c3n[nH]c4ccc(-c5ccoc5)cc34)ncn2)CC1	225560109	IYITYXHAJQSYLI-UHFFFAOYSA-N	381.386	4.515	0	1	GJAF	
Cc1ccc(NC(=S)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)cc1	504674351	XHWQQIQHOPLJDJ-LGGPRVQUSA-N	381.589	4.587	0	1	GJAF	biogenic
CCC[C@H](C(=O)OCC)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586989426	ILXVVLSFLMUEHB-HNNXBMFYSA-N	375.424	4.599	0	1	GJAF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1	587076222	QQWLRACBXYPWES-UHFFFAOYSA-N	380.732	4.934	0	1	GJAF	
FC(F)c1c(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)cnc2ncnn12	587129367	XCCMACKPQLNOSX-UHFFFAOYSA-N	394.410	4.756	0	1	GJAF	
COc1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1F	587332035	KWLLMSAXXDKGHA-NZQKXSOJSA-N	396.389	4.953	0	1	GJAF	
CC(C)OC1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587350810	FILJESXFTPKQTK-STDCAVTESA-N	384.447	4.997	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(C(F)(F)F)ccn1	587547477	LNLLOFVVHZVLKK-QFBILLFUSA-N	387.313	4.509	0	1	GJAF	
Cc1cccc2c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn(C)c12	587578822	RXHCVTZJKMCKJF-GBXCKJPGSA-N	385.419	4.895	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)o2)N1	587678838	DEOYFTMXDXSBTF-NXSYQRQQSA-N	389.062	4.567	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc3c2NCCC3)N1	587800108	ZYZBHWBAKGGTKT-WLRWDXFRSA-N	375.285	4.570	0	1	GJAF	
CCC(=O)C[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587810666	DIYHUFQKVBAPBY-RBZFPXEDSA-N	390.296	4.735	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1cc3cc(C)cc(C)c3nc1O)N(C)[C@@H](C)C2	962637717	TVSODYCDKRPUOG-WNSKOXEYSA-N	392.499	4.540	0	1	GJAF	
NC(=O)N1CCc2sccc2[C@@H]1c1c(Br)sc2ccccc12	962718047	YFYJEADJIIMAJD-CQSZACIVSA-N	393.331	4.752	0	1	GJAF	
Clc1ccc2c(c1)CCN[C@@]2(Cc1nc2ccccc2[nH]1)c1cccs1	963381377	WDVXLNDPMXWSBL-OAQYLSRUSA-N	379.916	4.910	0	1	GJAF	
COc1ccc(Nc2ncnc3c2[C@@H](c2cccc(C)c2)c2c(n[nH]c2C)O3)cc1	1772644641	XLBIGXBNLRLBQS-IBGZPJMESA-N	399.454	4.855	0	1	GJAF	
O[C@@H](c1ccc(F)c(Cl)c1)c1nnc(Nc2ccc(F)c(Cl)c2)s1	205220178	AAMIXPGXZARJKG-ZDUSSCGKSA-N	388.226	4.948	0	3	GJAF	
COC(=O)NC(Nc1ccc(Cl)cc1Cl)(C(F)(F)F)C(F)(F)F	1644579	PCPBBUYIFYYHHP-UHFFFAOYSA-N	385.091	4.582	0	1	GJAF	
CCCCCOC1=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)Oc2ccccc21	13473342	ARAWMFVXKCGSKN-FQEVSTJZSA-N	382.412	4.552	0	1	GJAF	
CCCCCC[C@H](Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1)C(=O)O	13864246	LTNGSIABFWCSEX-FQEVSTJZSA-N	396.439	4.968	0	1	GJAF	
CCCCCc1ccc(S(=O)(=O)N[C@@H](C)Cc2c[nH]c3ccccc23)cc1	14978341	KFYFDRUHPMJYJT-KRWDZBQOSA-N	384.545	4.810	0	1	GJAF	
O=C(Nc1ccccc1)N1CCN(Cc2ccc(OC3CCCCC3)cc2)CC1	35816289	GBCUBKYFVYLOTM-UHFFFAOYSA-N	393.531	4.748	0	1	GJAF	
N[C@H](COc1cncc(-c2cccc3cnccc23)c1)Cc1c[nH]c2ccccc12	38388739	ZNOYOLGWROHHHR-FQEVSTJZSA-N	394.478	4.727	0	1	GJAF	
CC1(C(=O)O)CCN([C@H]2CC[C@@]3(Cc4ccccc4Cc4ccccc43)C2)CC1	64454012	HDDLHPPRMNRBQB-BKMJKUGQSA-N	389.539	4.811	0	1	GJAF	
Cc1cc(N)nc(CCc2ccc3ccc(CCc4cc(C)nc(N)c4)cc3c2)c1	71329093	XXMPLULFWRVARL-UHFFFAOYSA-N	396.538	4.981	0	1	GJAF	
C/C(=C(/OCCOc1ccc(Cl)cc1)c1ccc(F)cc1F)n1cncn1	84672406	SREQIDNCGHIDAP-UYRXBGFRSA-N	391.805	4.651	0	1	GJAF	
Cc1c(C(=O)NCCc2ccccc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12	84705290	MCWGQSJHHTZDEW-UHFFFAOYSA-N	398.510	4.801	0	1	GJAF	
O=C(c1ccc(OCc2ccccc2)cc1)c1cc(Br)ccc1O	95560278	VFEGTIRUBWBAMR-UHFFFAOYSA-N	383.241	4.965	0	1	GJAF	
Clc1cnc(NC2CCNCC2)cc1-c1cccc(NCC2CCCCC2)n1	169703666	QUJGRVFTDWKGGG-UHFFFAOYSA-N	399.970	4.953	0	1	GJAF	
Cc1ccc(-c2cccc(CO)c2)cc1C(=O)Nc1c(C)cc(C(=O)O)cc1C	220933370	DTDVWKGRISYBCN-UHFFFAOYSA-N	389.451	4.722	0	1	GJAF	
CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CN=C4C=C(O)[C@@H]5C[C@H]5[C@]4(C)[C@H]3CC[C@]12C	253898177	QSCGAVYHYGPGTM-SNRXJETOSA-N	384.564	4.512	0	1	GJAF	
O=C(Nc1ccc(F)cc1)Nc1nc(-c2cc3ccccc3oc2=O)cs1	261187890	YAOVNUREGFDRCL-UHFFFAOYSA-N	381.388	4.700	0	1	GJAF	
CSc1nccc(N2CCC(N(C)Cc3ccc(Cl)c(Cl)c3)CC2)n1	299865242	SZTZZLDRGOFTOT-UHFFFAOYSA-N	397.375	4.606	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NC[C@@H](O)CC	299878384	IYLMKVJIZRRUOL-ILWGZMRPSA-N	388.552	4.711	0	1	GJAF	
CN1CCC[C@@H]1[C@@H]1CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586987432	AWVSMJCKHROMNI-QFBILLFUSA-N	384.479	4.666	0	1	GJAF	
Cc1c(-c2nc3cc(Cl)c(F)cc3[nH]2)nnn1Cc1ccc(Cl)cc1	587073746	MCWPAXIXWSEVEY-UHFFFAOYSA-N	376.222	4.624	0	1	GJAF	
C[C@@H](NC(=O)CC(F)(F)F)c1nc2ccc(Sc3ccccc3)cc2[nH]1	587091586	GLINCXBXQWXFQX-LLVKDONJSA-N	379.407	4.844	0	1	GJAF	
Cc1ccc2c(ccc3nc(-c4c(C(F)(F)F)n[nH]c4C(F)(F)F)[nH]c32)n1	587120620	BLYRZJMHDSEPSG-UHFFFAOYSA-N	385.271	4.847	0	1	GJAF	
Fc1cc(F)c(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1Br	587137942	SZOHMEJYWWQNFL-UHFFFAOYSA-N	381.073	4.827	0	1	GJAF	
CC(C)(C)OC(=O)NC1(c2nc3ccc(C(C)(C)C)cc3[nH]2)CCC(=O)CC1	587234705	TZTRJHJPEWHZBP-UHFFFAOYSA-N	385.508	4.724	0	1	GJAF	
CSc1cc(Br)ccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587409321	LLINILUTMMVODP-HNNXBMFYSA-N	378.291	4.768	0	1	GJAF	
O=C1C[C@@H](COc2ccccc2Br)Oc2c1ccc1c2CCCC1	587494798	ALWNIRANAPWUAN-AWEZNQCLSA-N	387.273	4.741	0	1	GJAF	
Nc1sc2c(c1[C@]1(C3CC3)CC(=O)c3ccc4c(c3O1)CCCC4)CCC2	587535721	NUROPIALWFBKJQ-HSZRJFAPSA-N	379.525	4.969	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)cc2c1OCC2	587551077	CTNLESBSOAVOAB-GCJKJVERSA-N	394.810	4.683	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccc(F)cc1C[C@H]2C	587727018	BANSZQZMONUGEF-BFKGZMGPSA-N	378.260	4.697	0	1	GJAF	
CC(C)n1nc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C1CC1	587767380	YSMVLJIKIQTIOZ-WLRWDXFRSA-N	392.316	4.867	0	1	GJAF	
COc1ccc2oc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2c1	587831834	ITMSFHQESXCBFL-DGIBIBHMSA-N	390.252	4.967	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(OC)cc1	587864204	GXHLALQVOFIMCQ-UHFFFAOYSA-N	390.361	4.665	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1	587932157	UWCBDYOMOISNGF-OSPHWJPCSA-N	384.483	4.848	0	1	GJAF	
O=C1c2ccccc2C(=O)N1Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1	653710240	CJTOMCXWECZEIE-UHFFFAOYSA-N	390.251	4.740	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1ccc(-c3ccccc3Cl)o1)NCC2	962929656	VIFBBZXZUWVVSA-HSZRJFAPSA-N	394.902	4.711	0	1	GJAF	
CCOC(=O)c1[nH]c2ccc(C)cc2c1[C@H]1c2ccc(F)cc2C[C@H]2CCCN21	963096005	FELGZAOGHMCTBL-UZUQRXQVSA-N	392.474	4.902	0	1	GJAF	
CC1=C[C@H](CNC(=O)C2CC2)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(F)cc2[nH]1	2356286939	UAVNLOQNSFKQBA-SCTDSRPQSA-N	383.511	4.625	0	1	GJAF	
C[C@@H](O)c1ccc(Oc2cc(O)c3c(c2)O[C@@H](c2ccccc2)CC3=O)cc1	13322105	YCOTUQMQORMKOG-SPLOXXLWSA-N	376.408	4.944	0	1	GJAF	biogenic
COc1cc(/C=C/C2=C[C@H]3c4ccccc4N(C)[C@@H]3C=C2)cc(OC)c1OC	28118544	CCDUESIHTHPSFY-OQTBQRIBSA-N	375.468	4.824	0	1	GJAF	
Cc1cc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)ccc1Cl	28375872	BVQAEEMZQBCHCW-UHFFFAOYSA-N	393.842	4.908	0	1	GJAF	
O=C(NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1)c1ccccc1F	29123274	PGBWNUGAHUIGEF-UHFFFAOYSA-N	380.438	4.512	0	1	GJAF	
COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(F)cc3)o2)c1C	45245331	DCEGAIJQMQYOCV-UHFFFAOYSA-N	384.798	4.699	0	1	GJAF	
CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCO2	72112263	TUGHBCXQTCPDTB-UHFFFAOYSA-N	380.492	4.557	0	1	GJAF	
C[C@H](Oc1cc(-c2cnn(C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl	72183872	HFWGLLLEYWODRG-VIFPVBQESA-N	381.238	4.650	0	1	GJAF	
C[C@H]1CCCN(c2cc3nc(-c4ccccc4)nn(-c4ccccc4)c-3cc2=O)C1	95577780	YYZCWRHDPMJQKG-SFHVURJKSA-N	396.494	4.636	0	1	GJAF	
Cc1c(S(=O)(=O)Nc2cccc(C(=O)O)c2)sc2ccc(C(C)C)cc12	114593835	GMPUAEBALQTUPO-UHFFFAOYSA-N	389.498	4.832	0	1	GJAF	
COc1cccc(Cn2c(C)c(CN[C@@H]3CCC[C@H](C)[C@H]3C)c(C(=O)O)c2C)c1	299872713	QWQDLPONOCBTLI-WJONJSRFSA-N	398.547	4.774	0	1	GJAF	
Cc1cc(NCc2c(F)ccc(Cl)c2Cl)c2cccc(C(N)=O)c2n1	473088623	IWZDHCYXTXFDQX-UHFFFAOYSA-N	378.234	4.700	0	1	GJAF	
COc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(OC)c1	586992754	SYCMJUHQZBYMNX-UHFFFAOYSA-N	383.403	4.836	0	1	GJAF	
Fc1cnc(Br)c2[nH]c(-c3cnc(Cc4ccccc4)s3)nc12	587022355	YIQYIRGPOFFKNX-UHFFFAOYSA-N	389.253	4.574	0	1	GJAF	
CC[C@H](Oc1ccccc1Cl)c1nc2ccc(S(=O)(=O)CC)cc2[nH]1	587061991	NDYMLKBSOPZIGP-INIZCTEOSA-N	378.881	4.540	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(O)cc2[nH]1)c1cccc(Cl)c1	587071218	KRTRVZSTMUDKBW-INIZCTEOSA-N	387.867	4.730	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(-c3cc(C(F)(F)F)ncc3Br)nc12	587115140	PHGKFXLRCXQAPA-UHFFFAOYSA-N	391.578	4.763	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCC23CCOCC3)[C@@H]1c1ccc(F)cc1	587361442	YTNZWRYAKOFNSS-NFBKMPQASA-N	382.431	4.610	0	1	GJAF	
COc1cccc(-c2cc(-c3cc(C(N)=O)n(C)c3)nc3c2oc2ccccc23)c1	587363944	XOJOEYBVPHLIRZ-UHFFFAOYSA-N	397.434	4.761	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C)Oc1cccc(C(F)(F)F)c1)O2	587383475	XIGGPYCRCDAHRD-HXPMCKFVSA-N	379.378	4.787	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cnn(-c3ccc(F)cc3)c1)CC2=O	587472394	PQPYPCYYZKGTIG-JOCHJYFZSA-N	380.419	4.550	0	1	GJAF	
C[C@@]1(CC(=O)Nc2ccc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587501278	BBJUWQBEBGIPHF-QFIPXVFZSA-N	385.410	4.596	0	1	GJAF	
CSc1cc2c(cc1[C@@H]1CC(=O)c3ccc4c(c3O1)CCCC4)OCCO2	587532895	PQRCCHHOVLVGSX-SFHVURJKSA-N	382.481	4.765	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(S)[nH]c2ccccc12	587613656	OPLVKHADSLXKMG-RXVVDRJESA-N	389.432	4.865	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3ccccc3cn2)N1	587779087	QCGOCXIXEXVTQM-FKIZINRSSA-N	385.280	4.934	0	1	GJAF	
COc1ccc(C)cc1C(=O)CCc1nc2cc(Br)cc(F)c2[nH]1	587788104	WBBMODZZFSOKRL-UHFFFAOYSA-N	391.240	4.597	0	1	GJAF	
COc1cc(C)ccc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587804457	BEZHEWRMJRNQGO-BUXKBTBVSA-N	378.285	4.703	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3c2[nH]c2ccccc32)N1	587807369	WYNGBFCFYXGKMK-YBTHPKLGSA-N	385.280	4.794	0	1	GJAF	
CC(=O)c1ccccc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587815413	MLJXADLGVJXJPN-NSPYISDASA-N	376.269	4.589	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(C2CC2)on1	587858359	GKEUFKILNAFWMZ-UHFFFAOYSA-N	392.242	4.810	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@H](CCOc3ccc(Cl)c(Cl)c3)c3cccc1c32	963017134	BLXMDUQDBUBIEP-SJKOYZFVSA-N	391.298	4.557	0	1	GJAF	
Cc1c(CCC(=O)O)ccc(OCc2nccn2-c2ccc(Cl)cc2)c1C	1772579321	MAQZKMFANAGDAN-UHFFFAOYSA-N	384.863	4.739	0	1	GJAF	
O=C(NCc1ccc(OC(c2ccccc2)c2ccccc2)cc1)n1cccn1	1857560705	OEFIQXLJLCSBCW-UHFFFAOYSA-N	383.451	4.809	0	1	GJAF	
COc1cc2c(cc1OCCCN1Cc3ccccc3C1)NC(=N)C21CCCC1	1857607063	FNUGLLHUCXZYAU-UHFFFAOYSA-N	391.515	4.694	0	1	GJAF	
C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)n1	1857746157	DNZYFEKYHPAIRX-UHFFFAOYSA-N	376.391	4.656	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](CC(C)=O)Nc1c-2ccc2cc3c(cc12)OCO3	2356451120	TWNKSIHSYJMZMV-QGZVFWFLSA-N	391.423	4.698	0	1	GJAF	
C[C@@H]1[C@@H](O)C[C@@]2(C[C@H](O)c3c(ccc4ccccc34)O2)O[C@@H]1c1ccccc1F	203455991	MXCOWEGDQPDTBG-XLNZXCOZSA-N	394.442	4.650	0	3	GJAF	
O=C(O)c1ccc(Cl)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccc1)[C@H]2O	833252	JSPLPYALVZDDIE-KSFYIVLOSA-N	394.854	4.990	0	1	GJAF	
O=C(O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1	6751074	NLWQNEVQISFPLI-UHFFFAOYSA-N	393.443	4.609	0	1	GJAF	
c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(CN4CCCC4)cc3)c2)nc1	13684460	AHUVEZQNQVASMA-UHFFFAOYSA-N	381.483	4.797	0	1	GJAF	
Cc1ccc(S(=O)(=O)N2CCC3(CC2)c2ccccc2-c2ccccc23)cc1	13728272	JTSRWYHQRGEWOG-UHFFFAOYSA-N	389.520	4.746	0	1	GJAF	
CCCCCOc1ccc(C[C@H](NC(=O)c2c(C)cc(C)cc2C)C(=O)O)cc1	27842910	JYBYELITUSHSLJ-NRFANRHFSA-N	397.515	4.607	0	1	GJAF	
CCOC(=O)N1CCC(Sc2c[nH]c3ccc(Br)cc23)CC1	27892873	KPJWNCOUGWNWTB-UHFFFAOYSA-N	383.311	4.643	0	1	GJAF	
Cc1cc[n+](CCCCCCCCCCCC[n+]2ccc(C)cc2N)c(N)c1	28865247	PCTNQGFWZHBHKQ-UHFFFAOYSA-P	384.612	4.644	0	1	GJAF	
COC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)[C@H]2[C@H]1c1ccc(C(C)(C)C)cc1	35607409	IYUZSYMPQWBSIR-SFTDATJTSA-N	381.516	4.975	0	1	GJAF	
CCc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1O	43076837	YZGPAFTVQUMTDW-DOTOQJQBSA-N	389.586	4.826	0	1	GJAF	
O=C(C1CC1)[C@@H](c1ccccc1F)N1C(=O)S/C(=C\c2cccs2)C1=O	103264259	HEHVPUWZEHIONM-DDITZMBXSA-N	387.457	4.644	0	1	GJAF	
c1ccc(Cc2nnc(-c3sc4ccccc4c3OC3CCNCC3)o2)cc1	169307412	QGWMVXIKFXJYNA-UHFFFAOYSA-N	391.496	4.673	0	1	GJAF	
COC(=O)[C@]12CCCC(C)(C)[C@H]1CCc1cc(C(C)C)c(OC(C)=O)c(O)c12	238764022	QHQJOIGZOQLWMO-UZUQRXQVSA-N	388.504	4.624	0	1	GJAF	
CCCc1cc(=O)oc2c1c1c(c3oc(C(=O)OCC)cc32)C=CC(C)(C)O1	299859644	YDQVRGSPZXVOQX-UHFFFAOYSA-N	382.412	4.853	0	1	GJAF	
COc1cccc(C(=O)Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586993257	WKHFBHUTLGTARX-UHFFFAOYSA-N	395.414	4.586	0	1	GJAF	
CCCOc1cc2[nH]c(-c3cc(Cl)c(OC)cn3)nc2cc1Br	587064193	DNDWKOXACKEHJA-UHFFFAOYSA-N	396.672	4.838	0	1	GJAF	
Nc1c(F)c(F)cc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1F	587136767	MMZUSLHRFHHROL-UHFFFAOYSA-N	381.663	4.781	0	1	GJAF	
Cc1cc(Br)c(-c2nc3c(C)c(Br)cnc3[nH]2)cc1F	587137683	GALDAFPVWPBPKJ-UHFFFAOYSA-N	399.061	4.906	0	1	GJAF	
Fc1ccc(-c2cnn(Cc3nc4cc(Br)c(F)cc4[nH]3)c2)cc1	587164975	HCEOGDYBDQQCJK-UHFFFAOYSA-N	389.203	4.515	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1cccc(F)c1)(c1ccccc1F)[C@@H](C2)C3=O	587427716	UAPJZBQGJQJSSL-MBSDFSHPSA-N	378.374	4.665	0	1	GJAF	
O=C1C[C@](Cc2ccccc2)([C@H]2CCCNC2)Oc2c1ccc1c2CCCC1	587524904	MIXZRCNVLKUAMR-NBGIEHNGSA-N	375.512	4.512	0	1	GJAF	
C[C@@]1(c2ccc(O)c(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542359	IWFSEHPOQXRPMB-NQIIRXRSSA-N	382.799	4.628	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)c[nH]c2nccc1-2	587551926	LFFSFUSXRACGIG-YLJYHZDGSA-N	392.798	4.576	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1ccncc1	587584912	BXHKGXKWZBCENX-WIOPSUGQSA-N	395.414	4.693	0	1	GJAF	
C[C@@]1(CCCCCCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602257	HFKUJEFHDMJSNZ-UGKGYDQZSA-N	384.428	4.538	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCNc3ccccc32)N1	587789935	CBCZPECJQBOQEW-BLVKFPJESA-N	375.285	4.572	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCOCc2ccccc2)N1	587794604	OXPRKDMEOFAFQM-XOBRGWDASA-N	392.312	4.945	0	1	GJAF	
CCOc1ccc([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1F	962711848	QBMLEMSJWPWUIX-VFNWGFHPSA-N	375.484	4.817	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@H]2c1ccc2c(Cl)ccc(OC)c2n1	963269400	IXUDSAUQQAXLEK-FQEVSTJZSA-N	389.282	4.794	0	1	GJAF	
Cc1cc(OCCCn2ccc3ccc(OCC(=O)O)cc32)cc(C)c1Cl	1772583449	NNIFJZPKOXMOFI-UHFFFAOYSA-N	387.863	4.844	0	1	GJAF	
COC(=O)c1ccc2nc(-c3ccccc3)c(Cc3ccc(OC)cc3C)n2c1	95569701	FZRWTHHVOBIBSZ-UHFFFAOYSA-N	386.451	4.696	0	3	GJAF	
C[C@H]1[C@H]2C[C@H](OC(=O)Nc3ccc(C(F)(F)F)cc3)[C@@H](C2)[C@H]2CCCCN12	263590695	IZTBGDRTOSBSFD-WTGZGRDKSA-N	382.426	4.905	0	3	GJAF	
Nc1n[nH]c2ccnc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12	29129896	LQMRUEJGBJTXNT-UHFFFAOYSA-N	378.823	4.505	0	1	GJAF	
Fc1ccc([C@@H]2NCCO[C@@]23CC[C@H](c2ccc(C(F)(F)F)cc2)CO3)cc1	40455041	IZODHVFEPMELEF-FFZOFVMBSA-N	395.396	4.796	0	1	GJAF	
COc1cc(OC)cc([C@H]2C3=C(COC3=O)Nc3cc(-c4ccccc4)ccc32)c1	40860199	UYZDTDYXXTXZTR-HSZRJFAPSA-N	399.446	4.739	0	1	GJAF	
CON1c2ccccc2[C@@]2(CN=C(SC)S2)[C@@H]1Nc1ccccc1Cl	40879677	DZMHRDBULWGLIY-AEFFLSMTSA-N	391.949	4.821	0	1	GJAF	
O=C(O)c1c(O)c(C2(c3ccsc3)CC2)nc2c(C(F)(F)F)cccc12	58568312	KQMMUJXTLDVGQI-UHFFFAOYSA-N	379.359	4.799	0	1	GJAF	
COc1ccc(-n2cc(-c3ccccc3)c(-c3ccc4c(c3)NC(=O)CO4)n2)cc1	72118332	ISQSJOHMXSUYCL-UHFFFAOYSA-N	397.434	4.546	0	1	GJAF	
Cc1cnc(-c2cnc(NCc3ccccc3F)nc2-c2ccccc2F)o1	82176001	ZHSYPZQMLLOQNW-UHFFFAOYSA-N	378.382	4.997	0	1	GJAF	
COC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1	84687139	VRILCYVFHJEIIR-PQHHJXOYSA-N	375.553	4.959	0	1	GJAF	
COc1ccc([C@H]2CC(=O)c3cc(OC)c4c(c3O2)C=CC(C)(C)O4)cc1OC	85945471	GEIXOHJDUNAJMC-GOSISDBHSA-N	396.439	4.603	0	1	GJAF	biogenic
Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1cccc(F)c1	103249859	YHRSOKRZNLUVLY-UHFFFAOYSA-N	379.416	4.809	0	1	GJAF	
C[C@@H]1C[C@H]2[C@@H]3CC=C(c4cncc(F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@@]12O	141022592	VVTBIWDXNCOYKZ-DRQBPCPTSA-N	399.550	4.979	0	1	GJAF	
Cn1c(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)nc2ccccc21	145029564	IKRSVHUXLCZZKJ-UHFFFAOYSA-N	392.459	4.652	0	1	GJAF	
CCCCC(C)(C)[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)O	169337992	RTYXXDDLLKQFGE-ZQAFEEHCSA-N	384.582	4.703	0	1	GJAF	
c1ccc(-c2cc3c(CN4CCC(N5CCCCC5)CC4)nccc3o2)cc1	169349610	XXZJZLVRBDVGEZ-UHFFFAOYSA-N	375.516	4.945	0	1	GJAF	
C[C@@]1(c2cccc(/C=C\C(=O)Nc3ccc(Cl)cc3)c2)CCSC(N)=N1	213401352	NFDMMLYHZFVISM-KYRNDMNFSA-N	385.920	4.659	0	1	GJAF	
Brc1ccc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2c1	587004786	YIHWWDDFCQLCAB-UHFFFAOYSA-N	392.054	4.631	0	1	GJAF	
Cc1nc(-c2ccccc2)sc1Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3	587011817	NUWGODYBKPASMV-UHFFFAOYSA-N	385.395	4.907	0	1	GJAF	
Cc1c(Br)ccc2nc([C@]3(C)C=C(c4ccccc4F)NO3)[nH]c12	587155710	KPRZQDKUGGNYGP-SFHVURJKSA-N	388.240	4.564	0	1	GJAF	
Cc1c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cnn1C(C)C	587341252	JCRIWHNMQUHALN-FYYLOGMGSA-N	394.446	4.891	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2cc(Cl)ccc21	587381056	ZSWFQNLOMKDUQM-HSZRJFAPSA-N	389.838	4.684	0	1	GJAF	
CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1O[C@H](C)CC	587438835	ICLUEMJIHCAQIG-MBSYMSIGSA-N	382.456	4.760	0	1	GJAF	
O=C1C[C@]2(CCOc3c(Br)cccc32)Oc2c1ccc1c2CCCC1	587496684	JTTSBTLQCFKAMT-NRFANRHFSA-N	399.284	4.971	0	1	GJAF	
O=C(O)CC[C@]1(c2cc(F)ccc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587509218	XSGTZOQDSCCCDS-JOCHJYFZSA-N	386.394	4.569	0	1	GJAF	
N=c1[nH]c(C[C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cs1	587535412	KQGBUXQRXLBNNC-HSZRJFAPSA-N	390.508	4.538	0	1	GJAF	
C[C@@]1(c2ccc(Cl)cc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587547501	LXARIDNJUDSNLA-RXVVDRJESA-N	381.815	4.505	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2cc(Cl)ncc12	587553763	VSBOTGPVGWCCPM-WIYYLYMNSA-N	392.798	4.625	0	1	GJAF	
Cc1ccc2c(c1)OCCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608451	LBTJGHSGLUQKBE-URXFXBBRSA-N	388.419	4.730	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]nc2C2CCCCC2)N1	587793073	JLPVXOAKCZGRCX-WYRIXSBYSA-N	392.316	4.983	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(-c3ccccc3)[nH]n2)N1	587799419	WWCGIIZMKTYCMH-NSPYISDASA-N	386.268	4.602	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccnc2c1cnn2C	587860187	NVVVCRJVYXMVLZ-UHFFFAOYSA-N	388.258	4.527	0	1	GJAF	
CCN(c1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1)S(C)(=O)=O	587923616	ZALDWIKZWBGFLP-UHFFFAOYSA-N	397.525	4.744	0	1	GJAF	
Nc1c(Br)cccc1-n1c(O)cc(-c2cccc(Cl)c2)c1O	587934035	AERBSPZGRYBCEV-UHFFFAOYSA-N	379.641	4.554	0	1	GJAF	
CCN(CC)S(=O)(=O)c1ccc2nc(/C=C(\C)C3CCCCC3)[nH]c2c1	587967414	JQXYXSMMSARQGH-FYWRMAATSA-N	375.538	4.577	0	1	GJAF	
COc1ccc(-n2ncc([C@@H]3c4cc(OC)ccc4CCN3C(C)C)c2C)cc1	962090709	MITPFDPFNXBVHX-DEOSSOPVSA-N	391.515	4.554	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](CC(=O)C(C)(C)C)(CC(C)C)N(C)[C@@H](C)C2	962570171	NNDYSGIARZNEFZ-HJPURHCSSA-N	375.553	4.827	0	1	GJAF	
CC[C@@]1(c2ccc(OC(C)=O)cc2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962712260	QTIRTTNZLXWFAW-WZONZLPQSA-N	399.531	4.768	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]2(CC(=O)c1ccc(C)s1)C(F)F	963270735	QYUWWEOYTJSHDH-GOSISDBHSA-N	385.863	4.598	0	1	GJAF	
CCCCOc1ccc([C@@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1OC	963606488	HVVIHRLZLJUPHQ-CMJOXMDJSA-N	385.504	4.515	0	1	GJAF	
Cc1cccc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)c1	12459033	MUWSZTORMHQARQ-UHFFFAOYSA-N	392.543	4.665	0	3	GJAF	
CC(=O)c1ccc(O[C@]2(C)CCN(Cc3ccc(OC(F)(F)F)cc3)C2)cc1	61902617	YLGFOWNWNSDRHJ-HXUWFJFHSA-N	393.405	4.831	0	3	GJAF	
CC[C@H](CN(C)C)Oc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1	61949072	YHLSWJLBOMKEOE-LJQANCHMSA-N	380.536	4.948	0	3	GJAF	
COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4Cl)ncn3)c2c1	4239375	NBZCLJWXXZEGHO-UHFFFAOYSA-N	378.863	4.942	0	1	GJAF	
O=C(NC1CCCCCC1)[C@@H]1CCCN(c2nc3ccccc3n3cccc23)C1	6782618	VZPVVAAPMAQPSS-GOSISDBHSA-N	390.531	4.543	0	1	GJAF	
CC(C)=CCc1c(O)cccc1C(=O)c1c(O)cc(O)c2c1OC(C)(C)C=C2	13411966	SUXKBSUPVSIJAI-UHFFFAOYSA-N	380.440	4.727	0	1	GJAF	biogenic,in-vitro
C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCc4ccccc4C3)[C@@H]12	28004072	OJKKZNGEMBSWMR-IWAQDRFTSA-N	381.560	4.829	0	1	GJAF	
CCCC[C@H](CC)OC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2	35907160	AARCKJCHDVEVDV-ONUXSRJRSA-N	378.557	4.547	0	1	GJAF	
Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c21	64417015	BEOBBIAZYQOZDK-UHFFFAOYSA-N	377.379	4.544	0	1	GJAF	
Cc1ccc(NC(=O)C(Br)(C(F)(F)F)C(F)(F)F)cc1C	68574027	VZKHNDUASGOIFB-UHFFFAOYSA-N	378.110	4.500	0	1	GJAF	biogenic
COc1ccc(Nc2nccc3[nH]c(-c4ccc(F)c(F)c4)nc23)cc1OC	82082136	NZENEGKKDOAMLX-UHFFFAOYSA-N	382.370	4.664	0	1	GJAF	
COc1ccc2c(c1)c(C)c(C[C@@H](C)C(=O)O)n2C(=O)c1ccc(Cl)cc1	95584144	GODRXEWLLCLCKB-GFCCVEGCSA-N	385.847	4.563	0	1	GJAF	
COc1ccc2c(c1)sc1c(Nc3cc(OC)c(OC)c(OC)c3)ncnc12	95596748	XAQQJWJBURALHA-UHFFFAOYSA-N	397.456	4.623	0	1	GJAF	
Clc1ccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cc1Cl	114332332	IQFMSGFHQDYWCQ-INIZCTEOSA-N	375.303	4.946	0	1	GJAF	
CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2COc3c2cccc3C(F)(F)F)cc1	116390178	OECZRZFZEUHWFT-DLBZAZTESA-N	396.361	4.770	0	1	GJAF	
C[C@@H](CN)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1Cl	150013081	HTAHPAWNGWMTSK-JTQLQIEISA-N	384.888	4.831	0	1	GJAF	
O=C(NC1CCCCC1)N(C(=O)c1cc2ccccc2c(=O)o1)C1CCCCC1	169318388	USONMCLISVRQQT-UHFFFAOYSA-N	396.487	4.610	0	1	GJAF	
CN(Cc1cccc(-c2cccnc2)c1)C(=O)OC(C(F)(F)F)C(F)(F)F	205116312	ODXJGFKCMDXJSM-UHFFFAOYSA-N	392.299	4.810	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(F)c(C)c3[nH]2)cc1	586949580	ZMSILVSZACSIAJ-UHFFFAOYSA-N	395.459	4.787	0	1	GJAF	
O=C(Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)Nc1ccccc1F	587104452	UZXJIGMINSDXKO-UHFFFAOYSA-N	382.394	4.767	0	1	GJAF	
Cc1ccc(/C=C\c2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1F	587146412	KXXPNCBREMEVBX-PLNGDYQASA-N	375.197	4.642	0	1	GJAF	
Cc1ccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2c1C	587153961	GLSHROHCEMDCAE-UHFFFAOYSA-N	395.459	4.787	0	1	GJAF	
N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587174855	NAAZQEPPMOLXSX-CYBMUJFWSA-N	380.320	4.584	0	1	GJAF	
CCOC(=O)Cc1ccc2[nH]c(-c3ccc(C(=O)Nc4ccccc4)cc3)nc2c1	587243822	JAGXMTYGODELRQ-UHFFFAOYSA-N	399.450	4.588	0	1	GJAF	
CC[C@]1(c2ccc(Br)cc2F)CC(=O)c2cc(C)cc(N)c2O1	587382137	ONICQUOCEVYETE-GOSISDBHSA-N	378.241	4.750	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccc(F)cc1)(c1ccc(F)cc1)O2	587385753	UWKSQBYXJCLCMZ-QHCPKHFHSA-N	379.406	4.959	0	1	GJAF	
COc1ncc(-c2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)s2)cc1C	587408895	FBXMRGOOKZAWFC-QGZVFWFLSA-N	380.469	4.724	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc4cc(Br)ccc4o1)[C@@H](C2)C3=O	587417115	ITYPCHHUWQNVRR-DJJJIMSYSA-N	385.213	4.693	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(F)cc(Cl)cc1Br)[C@@H](C2)C3=O	587423954	MAPCITLQKJAYEC-DYZYQPBXSA-N	397.627	4.739	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cccc(NC(=O)C(C)C)c1)CC2=O	587467506	ALYDMCYTSBORQJ-QHCPKHFHSA-N	381.472	4.820	0	1	GJAF	
C[C@H](NC(=O)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3)c1ccccc1	587512804	PQQRESDPOMPPBH-UPCLLVRISA-N	377.484	4.557	0	1	GJAF	
O=C(O)CCCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587521630	ITFYQUOWCICRGF-OAQYLSRUSA-N	380.440	4.516	0	1	GJAF	
CCCn1nc(C)c(Cl)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587545072	GNWYWOBYZUDBFW-HRAATJIYSA-N	398.846	4.663	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccn(Cc2ccccc2)c1	587580374	XJVUXPZWNZDPEG-WIOPSUGQSA-N	397.430	4.945	0	1	GJAF	
Cc1ccc2c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(O)[nH]c2c1	587586110	BDSFWLKYKAYLMU-UGKGYDQZSA-N	387.391	4.590	0	1	GJAF	
Cc1cc(Cl)cc2c(S(C)(=O)=O)c(-c3ccc(C(F)(F)F)nc3)[nH]c12	587624228	GQNRCWDNNCYNBI-UHFFFAOYSA-N	388.798	4.614	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3[nH]nc(Cl)c3c2)N1	587705299	MMGDOBKJOUJGDO-VPTHRUTESA-N	394.675	4.742	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)cc3cccnc23)N1	587736848	XEWMCBTYJSHEKV-DGIBIBHMSA-N	389.243	4.899	0	1	GJAF	
CCCC[C@@]1(c2ccccn2)N[C@H](C)Cc2ccc(F)c(Br)c21	587768085	CKUCTLOXZNZBDE-YJYMSZOUSA-N	377.301	4.951	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccncc2)N1	587775918	AKLCWHLJAXZZSS-LHSJRXKWSA-N	397.291	4.809	0	1	GJAF	
COc1ccc(C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587808626	OAPFWRCUXKKXME-CWTRNNRKSA-N	378.285	4.589	0	1	GJAF	
COc1c(C)cc(C)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587808914	RIZBHNAQOQVQIL-KPZWWZAWSA-N	378.285	4.837	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(C)(C)C)(C2CC2)N1	587813366	BWIVDKOWOWAYQW-JEOXALJRSA-N	382.317	4.733	0	1	GJAF	
COc1ccc2c(c1OC)[C@](C)(CCc1ccc(F)c(F)c1)N(C)[C@@H](C)C2	962558100	ANQUQAUSWYTURC-FPTDNZKUSA-N	375.459	4.706	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnn(-c3ccc(OC)cc3)c2C)N1	962961469	XFVMVYUNSJWEPV-UPCLLVRISA-N	386.499	4.684	0	1	GJAF	
CC1=C[C@H](CNC(=O)C2CC2)[C@@H](C(C)C)C[C@@H]1Cc1nc2cccc(C)c2[nH]1	2356286579	GTGQDMHPXDOIIM-VAMGGRTRSA-N	379.548	4.795	0	1	GJAF	
CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@@H]([C@H](C)N(C)C(C)=O)[C@@]4(C)CC[C@@H]32)C1	2356426716	HKNCSOHIKKTKEH-AEXWBGLASA-N	384.608	4.940	0	1	GJAF	
C[C@]1(C(=O)Nc2ccccc2)CCN1C(=O)CCc1ccc(Cl)cc1Cl	61908125	RKENEHNNEWRWTK-HXUWFJFHSA-N	391.298	4.556	0	3	GJAF	
C[C@]1(C(=O)NCc2cccc3ccccc23)CCN1Cc1cc2ccccc2o1	61929596	DNYKHSGVRKSPRU-RUZDIDTESA-N	384.479	4.867	0	3	GJAF	
CCCCN(C=O)c1c(CC)nc2c(OCc3cccc(Cl)c3)cccn12	61930529	HMTZKTDFFQQPFY-UHFFFAOYSA-N	385.895	4.892	0	3	GJAF	
CC(C)(C)Oc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1	13528599	WJRLJVDPLVBBIG-UHFFFAOYSA-N	398.480	4.555	0	1	GJAF	
Cc1cccc(-n2cc(CC(=O)N(C)C)c(-c3ccc(Cl)c(Cl)c3)n2)c1	26579040	XLWQMXYGZPCGQT-UHFFFAOYSA-N	388.298	4.785	0	1	GJAF	
C[C@]12C=CC(=O)N[C@H]1CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3ccccc3)CC[C@@H]12	26953334	VSFAEOLUWMPHBZ-IEFWHFDDSA-N	392.543	4.539	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)NC1CCN(CCCC(=O)c2ccccc2)CC1	27986484	VQCOREOHKPJMPF-UHFFFAOYSA-N	399.922	4.589	0	1	GJAF	
COc1ccc2nc(/C=C/[C@H]3c4ccccc4C[C@@H]4C(=O)O[C@@H](C)[C@@H]43)ccc2c1	28823263	OLSUUWSGNPUGLF-BHLNEDFRSA-N	385.463	4.774	0	1	GJAF	
Nc1n[nH]c2cncc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12	29130193	YWVKJQMEFHIQDL-UHFFFAOYSA-N	378.823	4.505	0	1	GJAF	
C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCC(=O)c1ccc(F)cc1	33826017	SMDNOEGDKSJRPV-XTZPKPCCSA-N	381.491	4.719	0	1	GJAF	
CCCN1CCC2(CC1)Oc1ccc(C)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12	38147841	IDLXPKBYXJMPNU-QFIPXVFZSA-N	393.506	4.880	0	1	GJAF	
O=C(NCC1CCCCC1)c1cnc(NCc2ccccc2)nc1-c1ccco1	82142199	WRKHDQKTYKRJRR-UHFFFAOYSA-N	390.487	4.659	0	1	GJAF	
Cc1noc(C)c1-c1ccc2c(Nc3ccccc3)c(C(=O)N(C)C)cnc2c1	84633770	MUVYXKVWBXGOKB-UHFFFAOYSA-N	386.455	4.952	0	1	GJAF	
O=C(N[C@H]1CCN(Cc2ccsc2)C1)c1sccc1-c1cccc(F)c1	84672590	SEUKRZJXFOEKOS-KRWDZBQOSA-N	386.517	4.620	0	1	GJAF	
CSc1ccc(C2(O)C[C@@H]3CC[C@@H](C2)N3Cc2c[nH]c3ccccc23)cc1	101185163	VZZGBKXBBHQYML-OALUTQOASA-N	378.541	4.904	0	1	GJAF	
Cc1cc(Oc2nccc(C)c2C(F)(F)F)ccc1-c1c(C)n[nH]c(=O)c1C	261159985	QSHYWKPGESDBNE-UHFFFAOYSA-N	389.377	4.877	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cccc(OC[C@@H]4CO4)c3)nc3ccc(O)c1c23	586992818	YEGLTKWHDKQVFV-MRXNPFEDSA-N	395.414	4.596	0	1	GJAF	
Oc1ccc2scc(-c3nc4c(Cl)c(Br)cnc4[nH]3)c2c1	587031945	COYHDCQNBMTHJO-UHFFFAOYSA-N	380.654	4.961	0	1	GJAF	
C[C@H]1CCc2sc(-c3nc4c(C(=O)O)cc(Br)cc4[nH]3)cc2C1	587034271	RGILUJOIKHAUES-QMMMGPOBSA-N	391.290	4.877	0	1	GJAF	
O=C1CSc2ccc(-c3nc4ccc(SC(F)(F)F)cc4[nH]3)cc2N1	587042786	GYUJGYFMPSHVJD-UHFFFAOYSA-N	381.404	4.886	0	1	GJAF	
Cc1c(-c2nc3c(Br)ccnc3[nH]2)cnn1-c1ccc(Cl)cc1	587076517	VPSNUDFSCOEPBI-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
CCOc1cc(/C=C/c2nc3cc4c(cc3[nH]2)NC(=O)CC4)ccc1OC(F)F	587129602	DYMOAGWFMNARKJ-QPJJXVBHSA-N	399.397	4.618	0	1	GJAF	
Cc1cc(Br)cc2[nH]c(-c3ccc(F)c(Br)n3)nc12	587154891	FOGYVENFOOCUPS-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
COc1ncc(F)cc1-c1nc2cc(Br)c(OCC(C)C)cc2[nH]1	587176398	RZZQGUHIQVMTPD-UHFFFAOYSA-N	394.244	4.570	0	1	GJAF	
CC(=O)Nc1cccc(Cc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1	587242168	IHHCGAPSGIMENS-UHFFFAOYSA-N	383.757	4.664	0	1	GJAF	
C[C@]1(c2ccc(O)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331930	KOFIYLJGMFNZBQ-IFMALSPDSA-N	382.362	4.650	0	1	GJAF	
COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1ccccc1	587398273	DPQSPZQWZPPBEW-JOCHJYFZSA-N	389.451	4.871	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(-c4ccc(Cl)cc4)noc1C)[C@@H](C2)C3=O	587418537	BWXSRQLRXZQACF-YCRPNKLZSA-N	381.815	4.801	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1cccc(Cl)c1)(C1CCNCC1)CC2=O	587460925	JIJHBNXALZYLII-QHCPKHFHSA-N	399.918	4.858	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587511738	NDIPXWZWTZKYHC-XDHUDOTRSA-N	399.531	4.984	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCC(F)F	587556436	OJNNEDCSAKGCIK-KNQAVFIVSA-N	398.361	4.739	0	1	GJAF	
Cc1nc2ccncc2cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587585327	DIQOTYKVVKRSHL-URXFXBBRSA-N	398.418	4.521	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(Cl)(Cl)Cl)N1	587681014	JVRIELSSSITBOE-KSBSHMNSSA-N	375.496	4.708	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C)c3cc(F)ccc23)N1	587734892	SJPUFVYPEDNJCD-OVWNDWIMSA-N	391.259	4.843	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CO[C@@H](C)c2ccccc2)N1	587812927	SMUJMHVYDSJPHF-JMERFSKESA-N	378.285	4.941	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2c(Cl)c(Br)cnc2[nH]1	587930687	PBUOZCRMTAULDR-BMLIUANNSA-N	392.684	4.828	0	1	GJAF	
Fc1ccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2c1Br	587951028	QJYXIZDCHJPYCE-UHFFFAOYSA-N	379.273	4.950	0	1	GJAF	
Cc1nc(C)c(-c2ccc3c(c2)CC[C@@H](C)N3C(=O)c2ccc(O)cc2O)s1	653682141	JLWRTIPIGXDNEG-GFCCVEGCSA-N	394.496	4.820	0	1	GJAF	
COc1cccc([C@H](NC(C)=O)c2nc(-c3cnc4ccccc4c3)cs2)c1	61907057	GUBFZGUNOQXTOI-NRFANRHFSA-N	389.480	4.592	0	3	GJAF	
CC[C@@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1c(F)cccc1Cl	777211	NSJMEFGQWKIDPR-BXUZGUMPSA-N	396.890	4.568	0	1	GJAF	
O=C(Nc1ccc(F)cc1F)[C@@H]1C(=O)N2c3ccccc3Sc3cccc1c32	3797690	DQQZOHGQJHCLJC-GOSISDBHSA-N	394.402	4.830	0	1	GJAF	
NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC3(CC3)C2)cc1	3814739	RWNBBYLXHVHOBL-UHFFFAOYSA-N	393.430	4.838	0	1	GJAF	
COCCOc1cc2nccc(Nc3cc(O)c(Cl)cc3F)c2cc1OC	3834194	QGRWLEOULVUBBC-UHFFFAOYSA-N	392.814	4.510	0	1	GJAF	
Cc1cc(C)c(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c(C)c1	13470197	HBELXDSVRMNXTN-GGAORHGYSA-N	379.504	4.592	0	1	GJAF	
O=S(=O)(Nc1ccc2c(/C=C/c3ccccn3)cccc2c1)C(F)(F)F	13560072	JINQBCDTTJDLNP-BQYQJAHWSA-N	378.375	4.667	0	1	GJAF	
CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCC(C)C)[C@H]1c1ccc(Cl)cc1	26829759	ICJDZRKVAKAOCS-BDBAMQCISA-N	377.868	4.787	0	1	GJAF	
CCCN(CCC)[C@H]1CCc2cc(CCc3ccc(C(N)=O)cc3)ccc2C1	27329052	DLERAOZJAKJMFQ-DEOSSOPVSA-N	378.560	4.550	0	1	GJAF	
C[C@]1(c2ccccc2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O	27648400	QNOXLCOXFZLBEZ-HXUWFJFHSA-N	393.266	4.934	0	1	GJAF	
C[C@@]1(O)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2[C@H](F)[C@@H]1F	28572692	OHNXDEFNJJWNIY-TVYUQYBPSA-N	387.135	4.768	0	1	GJAF	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO	32840849	IXSYVBCFIGEECR-JLNKQSITSA-N	376.537	4.805	0	1	GJAF	endogenous,in-man
COc1cc(NCCCN(C(C)C)C(C)C)c2nc(OC)cc(Cl)c2c1	40933930	YCDPRBDCLMWYJF-UHFFFAOYSA-N	379.932	4.826	0	1	GJAF	
CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(C)c(C)c2)n1	45187076	WRHBQCDPWXVZHT-UHFFFAOYSA-N	381.568	4.848	0	1	GJAF	
N[C@H]1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)s3)cc2)C1	45191569	FARPKWQISZTUKB-KRWDZBQOSA-N	392.503	4.631	0	1	GJAF	
CCOC(=O)[C@@H]1CCCCN1Cc1coc(-c2ccc(Cl)cc2Cl)n1	72184945	NSDFPPWSYURUKM-INIZCTEOSA-N	383.275	4.566	0	1	GJAF	
Cc1ccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)cs2)cn1	118595216	APMFQFJKYPVNHQ-HXUWFJFHSA-N	393.512	4.646	0	1	GJAF	
C[C@@H]1CC[C@@H]2[C@@H](CCCCc3ccccc3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32O4	169320771	MPBSXQIDQGNTFQ-FQDGMKLWSA-N	384.516	4.856	0	1	GJAF	
O=C(NCC1(c2ccc(Cl)nc2)CCCCC1)[C@@H]1CCCc2ncsc21	211887447	UULLWSUBJVMANU-OAHLLOKOSA-N	389.952	4.630	0	1	GJAF	
COc1ccc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)cc1Cl	220996443	UIKKAIWVKIQNBO-OAHLLOKOSA-N	397.906	4.852	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)OC(C)(C)C)CC[C@H]4[C@@H]3CC[C@@H]12	299819466	AENAMZRBTXTPMX-GXESYUSNSA-N	389.580	4.808	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2ccc(OC(F)(F)F)cc2[nH]1	586918055	VZNYDVWUYFYBAV-KUHUBIRLSA-N	390.361	4.678	0	1	GJAF	
Cc1cc2[nH]c([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)nc2c(C)n1	587027092	PAPZOYDIKPCQAF-UHOSZYNNSA-N	394.544	4.711	0	1	GJAF	
C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(Cl)c(F)c(F)c4[nH]3)cc2N1	587126929	OWZAGSOAAHZTEI-CDUCUWFYSA-N	391.731	4.666	0	1	GJAF	
Nc1ccc(-c2ccc3nc(CCc4cc(F)c(F)c(F)c4)[nH]c3c2)cc1N	587138650	OFZBMRPHAAJTCS-UHFFFAOYSA-N	382.389	4.597	0	1	GJAF	
O=C(O)c1ccc(-c2cc(-c3nc4cc5c(cc4[nH]3)OCO5)ccc2F)cc1F	587139020	ZRWUNJXBQGWLOM-UHFFFAOYSA-N	394.333	4.602	0	1	GJAF	
FC(F)(F)c1cccc(Cn2cc(-c3cc4c5c(cccc5n3)CC4)nn2)c1	587210913	ZAYNWNGUVUUYJH-UHFFFAOYSA-N	380.373	4.659	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3ccc(F)cc3C2)[C@@H]1c1ccc(F)cc1	587336650	QUUBIFCPTQRIOI-VWNXMTODSA-N	392.401	4.957	0	1	GJAF	
COc1cc(F)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340457	XXGBZZYWRULROJ-JTHBVZDNSA-N	396.389	4.953	0	1	GJAF	
C[C@@]1(c2cccc(C(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587355451	UXRGMYUXZMNGBZ-REWPJTCUSA-N	392.382	4.504	0	1	GJAF	
COc1cc(-c2ccc(C=O)cc2)ccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587397697	ALWFOWPENZQADU-QHCPKHFHSA-N	387.435	4.772	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC(=O)N(c3ccccc3)c3ccccc31)O2	587401622	UOXMXSJQBLOGAT-XMMPIXPASA-N	384.435	4.506	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc3cccc(C(C)=O)c3n1)CC2=O	587490207	PGVPNRBPDVKSIC-XMMPIXPASA-N	389.451	4.976	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cnc(Nc3cccnc3)s1)CC2=O	587495985	QVYMESNQPXSRFR-OAQYLSRUSA-N	395.484	4.820	0	1	GJAF	
C[C@@H]1CN(Cc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587516239	AWZNPQSIEIBIOE-CJAUYULYSA-N	375.512	4.811	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1[nH]c2nccc-2cc1Cl	587547176	LBDSPRKQQIWSPX-OXQOHEQNSA-N	392.798	4.576	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCC[C@@H](c1cccnc1)C2	587585546	FSDVHIYQWJSSNF-YOJAFSQSSA-N	387.435	4.845	0	1	GJAF	
COCCCc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587597789	RVPULIIRDXYPDB-XUZZJYLKSA-N	390.435	4.674	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Br)o2)N1	587678841	DEOYFTMXDXSBTF-WJWGPLDTSA-N	389.062	4.567	0	1	GJAF	
COc1ccc(F)cc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587731910	LZLOFLVXCLWYMO-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
Cc1nn(C(C)(C)C)c(C)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587760015	WOHYAYPNIJLHGZ-XTZNXHDOSA-N	394.332	4.780	0	1	GJAF	
CCCC[C@@]1(c2ccccn2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587767865	BLLOSCNLHWPJED-ORAYPTAESA-N	377.301	4.951	0	1	GJAF	
CCCOc1cc2nc(-c3cc(C=O)ccc3OC)[nH]c2cc1Br	587787740	QWJREXKCSAOACT-UHFFFAOYSA-N	389.249	4.602	0	1	GJAF	
Cc1cc2nc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)[nH]c2cc1C	587802113	JXTFLMTYYNJMBO-VOJFVSQTSA-N	388.284	4.705	0	1	GJAF	
COc1ccc(CCCc2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1OC	587924688	AULVCSHIXRYNIA-UHFFFAOYSA-N	380.366	4.654	0	1	GJAF	
CCN(CC)S(=O)(=O)c1ccc2nc(/C=C(\C)CCC=C(C)C)[nH]c2c1	587967395	JICGYIOOUUPEGH-DTQAZKPQSA-N	375.538	4.743	0	1	GJAF	
CCN1CCc2ccc([C@H]3c4ccsc4CCN3Cc3cccnc3)cc21	963015593	URGMOECNWPCEHT-QHCPKHFHSA-N	375.541	4.673	0	1	GJAF	
COc1nc2ccccc2cc1[C@H]1c2cccc(Br)c2CCN1C	963280840	PZFOFJDUOUCILQ-LJQANCHMSA-N	383.289	4.583	0	1	GJAF	
CC(C)=CC[C@H](O)C(C)=C[C@H](O)CC(C)=CCOc1ccc2ccc(=O)oc2c1	2356685975	NFXNEAJDYTXPLG-IRLDBZIGSA-N	398.499	4.533	0	1	GJAF	
O=C(O)c1ccccc1C(=O)OCc1c(-c2ccccc2)ncc2ccccc12	36388731	JHTXYYSTAMJCCW-UHFFFAOYSA-N	383.403	4.957	0	3	GJAF	
COc1cc(Nc2ncc(-c3ccccc3NC(C)=O)o2)ccc1-c1cnco1	588647	RQAPGWNZVOGCLB-UHFFFAOYSA-N	390.399	4.707	0	1	GJAF	
CC[C@H](O)CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(C(C)C)cc1	773504	XFAHEEMCNFLPAT-IBGZPJMESA-N	396.462	4.772	0	1	GJAF	
CCn1c(=O)n([C@H]2CCN3[C@H](c4ccccc4)CCC[C@@H]3C2)c2ccccc21	13588457	RTCXPSZQJKHURF-HKBOAZHASA-N	375.516	4.754	0	1	GJAF	
Cc1cccc(Cl)c1Nc1nc2cc(NCCN(C)C)ccc2n2cncc12	13860333	SVKNMLIWRMWYEZ-UHFFFAOYSA-N	394.910	4.561	0	1	GJAF	
CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(Cl)cc1)CCCC3	28968854	OVFJYZWCAVHGMW-UHFFFAOYSA-N	395.890	4.896	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN=C4C(C)=C(O)C=C[C@]4(C)[C@H]3CC[C@]12C	36188795	IFTXEYSAKHQNLU-XDBOJLPFSA-N	384.564	4.776	0	1	GJAF	
CC(C)=CC/C(C)=C/COc1ccc(C(=O)[C@H](O)Cc2ccc(O)cc2)c(O)c1	59774516	VDTQLOASZLCFCY-XUUSCSPLSA-N	396.483	4.566	0	1	GJAF	
O=C1CS[C@H](c2cccs2)N1CCNc1ccnc2cc(Cl)ccc12	72106137	RKNPUSFPDZCFJT-GOSISDBHSA-N	389.933	4.636	0	1	GJAF	
Cc1ccc(N2CCN(Cc3coc(-c4ccccc4Cl)n3)CC2)cc1C	72186172	MDTUXFICBFBYAD-UHFFFAOYSA-N	381.907	4.934	0	1	GJAF	
C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2ccccc2)nc1-c1ccco1	82142105	XJAJPXNZTDJSLT-LPHOPBHVSA-N	390.487	4.657	0	1	GJAF	
CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2cccc(C)c2)C1	82145763	AQPQICRFHQSKAP-OALUTQOASA-N	392.547	4.703	0	1	GJAF	
COc1ccc(Nc2nc(C(=O)N3CCC(c4ccccc4)CC3)cs2)cc1	96283045	ZKXRYBQRAAUEOI-UHFFFAOYSA-N	393.512	4.915	0	1	GJAF	
COc1ccccc1-c1[nH]c(SC)nc1-c1cc(OC)c(OC)c(OC)c1	96906260	MEQFPGSSGQUQLD-UHFFFAOYSA-N	386.473	4.500	0	1	GJAF	
COC(=O)[C@H]1C(O)=C2C(=Nc3ccccc3N[C@H]2c2ccc(C)s2)C[C@@H]1C	169293425	JCYBJFBDNUIFMQ-JVMOKEISSA-N	382.485	4.937	0	1	GJAF	
Cc1cc(Br)ccc1OCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3	586980575	AYMGVIZYBLYCQA-UHFFFAOYSA-N	397.175	4.534	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2ccc3c(c2[nH]1)CCCC3	587041182	ALNMATBIXRPTJQ-KRWDZBQOSA-N	383.904	4.751	0	1	GJAF	
Cc1nn(-c2cccc(-c3nc4cc(C(=O)O)c(F)cc4[nH]3)c2)c(C)c1Cl	587064563	CZQJVTGCQWRCCG-UHFFFAOYSA-N	384.798	4.523	0	1	GJAF	
O=C(N[C@@H](c1ccccc1)c1nc2cnc3ccccc3c2[nH]1)c1ccccc1	587222926	LTTRMURIGRBURZ-NRFANRHFSA-N	378.435	4.631	0	1	GJAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C2=O	587348801	FDONRSRJAVGNCP-VRUJCXGUSA-N	394.442	4.654	0	1	GJAF	
CC(C)OC1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587350806	FILJESXFTPKQTK-JRSYVHTFSA-N	384.447	4.997	0	1	GJAF	
COc1ccccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587352896	PLWHUKCAOZKKMZ-GGAORHGYSA-N	378.399	4.814	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](CNC=O)CCC3)c1	587363138	QIIWOKTVPRQRLX-INIZCTEOSA-N	386.451	4.823	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccc(F)c(F)c1)[C@@H](C2)C3=O	587426673	OSSQJXOPCRNZKS-SBUREZEXSA-N	378.374	4.665	0	1	GJAF	
COc1ccc([C@]2(c3ccccc3C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587442630	MGCMYKHKZMDMDO-PXDATVDWSA-N	386.447	4.703	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCc1ccc(Cl)nc12	587553736	VMLJMEDKHARKJZ-AVRDEDQJSA-N	393.826	4.634	0	1	GJAF	
C[C@@]1(c2cccc3cnccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589943	YXMSQDSPXDESCT-URXFXBBRSA-N	383.403	4.817	0	1	GJAF	
CC(C)Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587599000	ZNLIZTWCAYTAGD-NFBKMPQASA-N	376.408	4.882	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12[C@H]1CC[C@H]2Cc2ccccc2C1	587603296	LQSLRFWWCZHDNF-YDHSSHFGSA-N	398.458	4.918	0	1	GJAF	
CC(C)CO[C@@H]1C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1(C)C	587811716	OPMCJKRRPFFRPV-LLSQANQASA-N	384.333	4.789	0	1	GJAF	
CC(=O)c1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587815510	NFVALERXCDALCV-JEOXALJRSA-N	376.269	4.589	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C3CCCC(=O)[C@]3(C)CC2)N1	587816744	CJDHAUMJRXKPSD-TVNIXMEMSA-N	392.312	4.797	0	1	GJAF	
CC[C@H](C)[C@@H]1CC(=O)C[C@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12	587816750	CNRAANPUBHBCPV-FFGPMFLQSA-N	382.317	4.733	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc(Br)c(F)cc2[nH]1	587928683	AQZUGZVOMDTIQE-VOJFVSQTSA-N	375.241	4.918	0	1	GJAF	
COc1cc2c(cc1OC)[C@](Cc1cccc(F)c1)(C(F)(F)F)N(C)[C@@H](C)C2	962625655	JPZUCNCWYNDWSF-RNODOKPDSA-N	397.412	4.720	0	1	GJAF	
C[C@@]1(c2cnc3ccoc3c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962643813	WJNLBWRVZKIJRG-ATIYNZHBSA-N	395.506	4.838	0	1	GJAF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@H]2C[C@@H]1CCCCC12OCCO2	962694458	DLPKLCUYRNAHJB-CSODHUTKSA-N	391.552	4.554	0	1	GJAF	
COc1cc2c(cc1C(=O)Nc1ccccc1)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C	1772647055	QSFYFNOGYFWIOC-WRALFONMSA-N	393.527	4.949	0	1	GJAF	
Cc1cc(-c2nc3ccc(C(C)C)cc3n2[C@@H](C)c2ccccn2)cn(C)c1=O	1772653182	KIXZVFRXRNHMPO-KRWDZBQOSA-N	386.499	4.838	0	1	GJAF	
COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2Cl)cc1	1857765513	NLVWVQNXXBRNSF-UHFFFAOYSA-N	377.827	4.745	0	1	GJAF	
O=C(O)C[C@@H]1c2ccccc2CCN1C(=O)Nc1cc(Cl)ccc1Cl	8609261	OZFFPSUBAPFUKK-MRXNPFEDSA-N	379.243	4.599	0	1	GJAF	
CC(C)=CC[C@@H](O)/C(C)=C\[C@@H](O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1	14825463	NFXNEAJDYTXPLG-VXSHJLASSA-N	398.499	4.533	0	1	GJAF	endogenous,in-man
O=C(O)CCC/C=C\C[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1CSCCOc1ccccc1	28097373	ZJAWFUBPEDMNMB-RKJGUKDRSA-N	390.545	4.793	0	1	GJAF	
CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(/C=C\c2ccccc2)c1	28339565	HWBIRXAROAGGGQ-PFONDFGASA-N	386.495	4.713	0	1	GJAF	
Cc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1	28893141	RJXKZVWHSWCCMM-VWLOTQADSA-N	396.550	4.775	0	1	GJAF	
CCC[C@@H](CC1(C(=O)Nc2nnc(-c3ccccc3)s2)CCCC1)C(=O)O	34803293	IDVFPKOTTTXBCR-HNNXBMFYSA-N	387.505	4.595	0	1	GJAF	
Cc1ccc2c(C(=O)O)c(O)c(-c3cccc(OC(F)(F)F)c3)nc2c1C	35086943	XIAKWAGZUGXLJL-UHFFFAOYSA-N	377.318	4.821	0	1	GJAF	
OCc1cccc(-c2nc3ccc(Br)cn3c2NC2CCCC2)c1	43122587	FBXVKRXFCHOVPD-UHFFFAOYSA-N	386.293	4.611	0	1	GJAF	
O=c1oc2ccc(Br)cc2cc1CSc1nc2ccccc2o1	43176780	LRWOLKQCDVRNQA-UHFFFAOYSA-N	388.242	4.989	0	1	GJAF	
CCCCc1ccc(-c2nc(CN3CCN(C(=O)OC(C)(C)C)CC3)co2)cc1	72103786	XFUQVCKJUDMTEN-UHFFFAOYSA-N	399.535	4.737	0	1	GJAF	
O=C(O)C1CCN(C/C=C/c2ccc(OCCCc3ccccc3)cc2)CC1	72170817	KVNGEXIYCPPLSD-XBXARRHUSA-N	379.500	4.508	0	1	GJAF	
CCCCNC(=O)c1cnc(NCC2CCCCC2)nc1-c1ccccc1F	82150378	YMBGMZWKKLGKQR-UHFFFAOYSA-N	384.499	4.805	0	1	GJAF	
Nc1nccc2c1ccn2-c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1	84712605	WSRZSZCUUGNRFC-UHFFFAOYSA-N	396.372	4.879	0	1	GJAF	
Cc1ccc([C@H]2CC(c3ccccc3)=NN2c2ncc(Br)cn2)cc1	84727121	TXTRZQCXQCEZBR-LJQANCHMSA-N	393.288	4.903	0	1	GJAF	
CC(C)(C)OC(=O)n1cc(CNC(=S)NC2CCCCC2)c2ccccc21	96938453	KYWKPOZJJLQZCW-UHFFFAOYSA-N	387.549	4.721	0	1	GJAF	
CCc1nn(C)c(C2=N[C@H](c3ccc(Oc4ccccc4)cc3)CO2)c1Cl	103169320	LJDQRPYYRQCNOL-SFHVURJKSA-N	381.863	4.946	0	1	GJAF	
Clc1ccccc1[C@@H]1C[C@@H](c2cccc(Br)c2)N=C2N=NNN21	213604086	ODOZGAONIWIFMB-GJZGRUSLSA-N	390.672	4.832	0	1	GJAF	
CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CN=C4C=C(O)[C@@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@]12C	253898172	QSCGAVYHYGPGTM-AXGNUBRVSA-N	384.564	4.512	0	1	GJAF	
Cc1ccc(-c2cncc(C(=O)N[C@@H](CC(=O)O)c3ccccc3C)c2)c(C)c1	261163509	RIKRWEVBCJCMPX-QFIPXVFZSA-N	388.467	4.620	0	1	GJAF	
O=C1O/C(=C/c2nc3cc(Br)cc(Cl)c3[nH]2)c2ccccc21	586905877	FSJBFLQXBRINLC-NTUHNPAUSA-N	375.609	4.647	0	1	GJAF	
Cc1cccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c12	586965944	AKANOMCHFMWWHK-UHFFFAOYSA-N	375.501	4.681	0	1	GJAF	
COc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(F)cc1O	586987512	XYPRNPGNGQFWCY-UHFFFAOYSA-N	387.366	4.672	0	1	GJAF	
Oc1ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2c1	587018333	ZQLWZUFMFXNXQE-UHFFFAOYSA-N	392.303	4.807	0	1	GJAF	
CC(C)(C)OC(=O)Nc1nc(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)cs1	587019828	XEAJVAFMTFNIMH-UHFFFAOYSA-N	398.410	4.976	0	1	GJAF	
CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1	587040722	AYAUCNODZILFHW-LLVKDONJSA-N	391.846	4.855	0	1	GJAF	
CC(=O)Nc1ccc(Cl)c(-c2nc3cc(Br)cc(C)c3[nH]2)c1	587051318	VPMWBMZSHCEIEL-UHFFFAOYSA-N	378.657	4.913	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2cc(Cl)cc(F)c2[nH]1	587167667	PUWPFSKRTRSKAQ-OAHLLOKOSA-N	376.794	4.864	0	1	GJAF	
C[C@]1(c2ccnc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587326708	CNSBHSXXKHPEDG-PZJWPPBQSA-N	383.806	4.854	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@](c2cccnc2)(C2CCC2)[C@@H]1c1ccc(F)cc1	587333997	DJRPDBBMALFCBY-VWNXMTODSA-N	389.426	4.981	0	1	GJAF	
C[C@@]1(c2cccc(C=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587358985	ZEOOABYZKOMSFS-GGAORHGYSA-N	376.383	4.618	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccccc1OC(=O)c1ccccc1)O2	587402744	HIBYYRBMDZYULH-XMMPIXPASA-N	387.435	4.677	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccccc1)([C@@H]1CCOC(C)(C)C1)O2	587412752	OGGSBBBSUVSTCI-KOSHJBKYSA-N	379.500	4.729	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccccc1Oc1cnccn1)CC2=O	587489663	MXMSFVSECJJPIS-FQEVSTJZSA-N	376.412	4.634	0	1	GJAF	
CC[C@@]1(c2ccc(OC[C@@H]3CO3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587535854	OSZZOJYETLACNV-DVECYGJZSA-N	378.468	4.614	0	1	GJAF	
Cc1ccc([C@]2(C3CCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)o1	587614590	CYMDPSGGCFOKMW-OFNKIYASSA-N	376.408	4.951	0	1	GJAF	
CS(=O)(=O)c1ccc2[nH]c(-c3cccc4ccccc34)c(C(=O)C(F)F)c2c1	587650475	XFXDWXUFNRMNHL-UHFFFAOYSA-N	399.418	4.839	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Cl)cc2N)N1	587696041	KMXDEWKFINHZRV-HUTHGQBESA-N	383.692	4.622	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OC(F)F)c2)N1	587713501	DHIUOLYWJGPSHD-FVMDXXJSSA-N	386.211	4.813	0	1	GJAF	
CCc1ccccc1[C@]1([C@H]2CC[C@@H](C(=O)O)C2)NCCc2ccc(F)c(C)c21	962377731	SCEUASVAPKOWNM-IMWIBFENSA-N	381.491	4.587	0	1	GJAF	
FC(F)(F)c1ccc([C@@H]2c3ccsc3CCN2Cc2cccnc2)cn1	962999374	RABBGMFOIBCEHI-GOSISDBHSA-N	375.419	4.705	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@@]3(c1ccccn1)c1c(C)cccc1C	963050778	DASHDSVBYKHVCR-SANMLTNESA-N	395.506	4.693	0	1	GJAF	
Cc1ccnc2c1CCN[C@]2(C)c1ccc(C(F)(F)F)cc1Br	963078878	ZSHCNZYVMCALBU-MRXNPFEDSA-N	385.227	4.581	0	1	GJAF	
CCN(C)C(=O)Oc1cccc([C@@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)c1	963107626	SAVHIBWVAUDDDI-MBSDFSHPSA-N	382.479	4.560	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12CCN(C(=O)OC(C)(C)C)CC[C@@H]2F	963245119	ZMGZDSYXJPBCAI-MONBJTKQSA-N	390.543	4.908	0	1	GJAF	
CC[C@H](C)c1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@H](C)[C@H]3O	2356512675	BADMIAYRIGHKSL-GNWWPAOBSA-N	384.472	4.941	0	1	GJAF	
FC(F)(F)c1cnc(Nc2ccc3[nH]cnc3c2)nc1OC1CCCCC1	28523983	BPJPXIXVQNIJDW-UHFFFAOYSA-N	377.370	4.827	0	1	GJAF	
O=C(/C=C\c1ccccc1Cl)N1CC[C@@H](Nc2ccc(F)cc2)[C@H](F)C1	49047073	YKHOQWSHUIFCJZ-GHYUKZRQSA-N	376.834	4.543	0	1	GJAF	
O=C1S/C(=C\c2ccc(-c3ccccc3)cc2)C(=O)N1CC(=O)C(F)(F)F	49803591	LATXPYFTCSGUEF-GDNBJRDFSA-N	391.370	4.521	0	1	GJAF	
CC(C)N(C(=O)c1cccc2ccccc12)c1cccc(N2CCN(C)CC2)c1	58582852	ZBLCKZPQSZNPBR-UHFFFAOYSA-N	387.527	4.647	0	1	GJAF	
Cc1ccc2cc3cc(C(=O)N4CCN(C5CCCCC5)CC4)sc3nc2c1	59523983	BRSXGVJMWYNQFD-UHFFFAOYSA-N	393.556	4.848	0	1	GJAF	
COc1ccc(CCN[C@H](C)COc2c(C)cc(Cl)cc2C)cc1OC	66166918	MMLGIUIVDAUEGV-MRXNPFEDSA-N	377.912	4.574	0	1	GJAF	
CC[C@H](Sc1ccc(-c2ccccc2)nn1)C(=O)N(CC)c1nc(C)cs1	84758922	NKRPIZZZOYMCEX-KRWDZBQOSA-N	398.557	4.832	0	1	GJAF	
O=C1CCCCCCCCCC[C@H](NS(=O)(=O)c2ccccc2)CCCO1	103207745	YEIALFAHRLERHN-IBGZPJMESA-N	395.565	4.572	0	1	GJAF	
Cc1cc2c(NC(=O)N[C@H]3CC[C@H](c4nc(C)cs4)C3)c(F)ccc2cn1	169704987	KJNMEDAWCQXQQL-ZFWWWQNUSA-N	384.480	4.905	0	1	GJAF	
CC(=O)O/C=C/C(=C\OC(C)=O)[C@@H](C/C=C(\C)CCC=C(C)C)OC(C)=O	238740818	MSBZHQYYFGFGFP-QUHLGPHASA-N	378.465	4.525	0	1	GJAF	
COc1ccc(-c2coc3c(CC=C(C)C)c(OC)cc(OC)c3c2=O)cc1	473084195	QXIVWULNBKGIJZ-UHFFFAOYSA-N	380.440	4.995	0	1	GJAF	
O=Cc1ccc(OCc2occc2-c2nc3cc(C(F)(F)F)ncc3[nH]2)cc1	586901360	SSQZFASOAIVJHW-UHFFFAOYSA-N	387.317	4.628	0	1	GJAF	
CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Cl)cc2[nH]1	586934876	BSJBXAAETDIROZ-MRXNPFEDSA-N	398.315	4.545	0	1	GJAF	
CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1	586938209	VJSWHBQWAMGJSR-JTQLQIEISA-N	398.315	4.614	0	1	GJAF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(Br)cc(C)c2[nH]1	586964337	YGQTYKQUCRQTEJ-LBPRGKRZSA-N	393.310	4.681	0	1	GJAF	
CC(=O)N[C@H](CSCc1ccccc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1	586972192	DOXSPSXFMAJKMK-CQSZACIVSA-N	395.862	4.605	0	1	GJAF	
Fc1cnc2[nH]c(Cc3csc(-c4ccc(Br)s4)n3)nc2c1	587017321	LFFFVDMRTOVUNG-UHFFFAOYSA-N	395.282	4.635	0	1	GJAF	
Clc1cccnc1-c1nc(-c2nc3cncc(Br)c3[nH]2)cs1	587018215	YPSGKWRNNIAVRW-UHFFFAOYSA-N	392.669	4.559	0	1	GJAF	
COC(=O)c1ccc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c2c1OC	587053315	CFJQLATVFDIJPB-RMKNXTFCSA-N	377.227	4.835	0	1	GJAF	
Fc1cc(F)c2[nH]c(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)nc2c1	587116834	KZEMIFGGKLCORL-UHFFFAOYSA-N	390.743	4.830	0	1	GJAF	
O=C1C[C@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)CN1Cc1ccc(F)cc1F	587149201	NHECZKRJROFFNV-JTQLQIEISA-N	396.224	4.664	0	1	GJAF	
CCCc1nc(-c2nc3c(Cl)nc(Cl)cc3[nH]2)nn1-c1ccccc1F	587156756	RHTRRFMRZAGRPI-UHFFFAOYSA-N	391.237	4.604	0	1	GJAF	
CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2c(Cl)cnc(Cl)c2[nH]1	587201495	ORZABEJAYUHTBS-UHFFFAOYSA-N	387.311	4.846	0	1	GJAF	
CC[C@@]1(c2ccc(F)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335632	OJEGZFLXUOFYQE-UNMCSNQZSA-N	381.378	4.730	0	1	GJAF	
COc1cccc2c1CC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587354012	SSNNQTWOPCEUQJ-VWNXMTODSA-N	390.410	4.741	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(OC[C@@H]3CCCCO3)c(F)c1)O2	587387001	YTCADIGNPYGKRW-QMHKHESXSA-N	399.462	4.545	0	1	GJAF	
CC(=O)c1ccc(C(=O)[C@@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587407186	YPJWSNOLTUFYBT-VWLOTQADSA-N	399.446	4.523	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1sc(=Nc3ccccc3)[nH]c1Cl)O2	587414219	RLPGNDFPJMEDJM-OAHLLOKOSA-N	385.876	4.559	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CCC=C(NNc4ccc(Cl)cc4)C1)[C@@H](C2)C3=O	587420893	JUSRVMNEULUDNQ-AVRDEDQJSA-N	396.874	4.519	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccc(O)c(C)c4)s1)[C@@H](C2)C3=O	587453775	YXOPKMNNBLGHOD-NYHFZMIOSA-N	378.449	4.926	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc3cc(NC(C)=O)ccc3n1)CC2=O	587469719	JWUFVJIGEYDPJK-QFIPXVFZSA-N	390.439	4.558	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1sc(=N)[nH]c1-c1ccccc1)CC2=O	587496303	VTTAGMHVWOSSDX-JOCHJYFZSA-N	394.496	4.761	0	1	GJAF	
Cc1cc(Cl)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O	587550802	YSMFYUUADRVZRE-LAUBAEHRSA-N	382.799	4.763	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2nccc-2c1Cl	587551469	FQDONHPVJOPAFC-JXFKEZNVSA-N	392.798	4.576	0	1	GJAF	
COc1cccc(OCc2ccc(-c3nc4cc5c(cc4[nH]3)OCCO5)cc2)c1	587781043	BZDRXGRETVUWCS-UHFFFAOYSA-N	388.423	4.589	0	1	GJAF	
COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(C)cc(Br)cc3[nH]2)cc1	587785305	MTXALFLNVVUJJG-CABCVRRESA-N	385.261	4.577	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(-c3ccccc3)no2)N1	587791083	FJJUBHRQOFCANI-JEOXALJRSA-N	387.252	4.867	0	1	GJAF	
CCc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587809246	RZFUURZHFZRCMD-WLRWDXFRSA-N	378.285	4.783	0	1	GJAF	
Cc1cc(C)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1CO	587824993	FEBZHCSPNFIZIH-ODXCJYRJSA-N	392.312	4.629	0	1	GJAF	
Fc1ccccc1OC[C@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962950962	FHGBGLMEGJKDBL-GOSISDBHSA-N	395.396	4.616	0	1	GJAF	
C[C@]1(C(=O)c2cccc(C(F)(F)F)c2)c2ccc(F)cc2C[C@H]2CCCN21	963112531	PWAALRHXUQDGAZ-YLJYHZDGSA-N	377.381	4.963	0	1	GJAF	
CC1=C[C@H](CNC(=O)Nc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCCC1	2356699414	RSZCYKLDJBNPLN-TUNNFDKTSA-N	397.563	4.675	0	1	GJAF	
Cc1cccc(C)c1OCc1cc(C(=O)N2CC[C@@H](C3CCCCC3)C2)no1	12835987	OREYHHPMQKWXMY-LJQANCHMSA-N	382.504	4.913	0	3	GJAF	
C[C@@H]1[C@@H](O)C[C@@]2(C[C@H](O)c3cc(Cl)ccc3O2)O[C@H]1c1ccccc1Cl	203466756	AVUPGKYAUVJAMS-YGNWVFQLSA-N	395.282	4.664	0	3	GJAF	
COc1cccc([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1	3735579	TVHZNBUGLKHPEN-DEOSSOPVSA-N	384.479	4.991	0	1	GJAF	
CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCC3	6929869	PNBDAEQJUJJUDX-UHFFFAOYSA-N	382.529	4.646	0	1	GJAF	
O=C(OCc1nc(-c2ccc(F)cc2)oc1-c1ccsc1)c1cccnc1	27085459	VHCXOJIJRFTMKM-UHFFFAOYSA-N	380.400	4.961	0	1	GJAF	
CCc1cc(=O)oc2c3c(c4c(c12)O[C@H](c1ccccc1)C=C4)O[C@@H](C)CC3=O	29133341	DEKRZKLWMSFJPC-UGSOOPFHSA-N	388.419	4.856	0	1	GJAF	
Cc1cc(NC2CCCCC2)nc(NC2CCN(Cc3ccccc3)CC2)n1	45351627	YLFIGCXPPAHGPM-UHFFFAOYSA-N	379.552	4.606	0	1	GJAF	
CC1(C(=O)O)CCN([C@@H]2CC[C@@]3(Cc4ccccc4Cc4ccccc43)C2)CC1	64454011	HDDLHPPRMNRBQB-ATIYNZHBSA-N	389.539	4.811	0	1	GJAF	
Cc1cc(C)c(Oc2ccc(=O)n(Nc3ccc(C(F)(F)F)cc3)n2)c(C)c1	72118046	OEGANJDFCNRJKJ-UHFFFAOYSA-N	389.377	4.855	0	1	GJAF	
COc1ccccc1CCCCN1CCN(Cc2cc3ccccc3o2)CC1	72125952	ILDMARCQRHEBPL-UHFFFAOYSA-N	378.516	4.582	0	1	GJAF	
CCCCCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1ccccc1OC(F)F	103531267	APDKQZUZCVLXIB-CFBLSMTOSA-N	392.406	4.551	0	1	GJAF	
COC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@@H]2N(C)C1	169357773	XZGFPVWYZKSGAV-ZNLUXHQJSA-N	380.532	4.670	0	1	GJAF	
O=N[C@H]1CCc2cc(-c3cn([C@@H]4CCC[C@@H](O)C4)nc3-c3ccncc3)ccc21	169686107	PYDZXHXSHZEHQG-KNKQGSTJSA-N	388.471	4.842	0	1	GJAF	
Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2ccccc2Cl)n1	203881675	BBTAJYYVNIURAC-FQEVSTJZSA-N	394.858	4.656	0	1	GJAF	
O=C(O)c1cccnc1SCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1	586966751	KKAJAQBELHNIQY-UHFFFAOYSA-N	387.770	4.621	0	1	GJAF	
Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc(F)cc3[nH]1)N2	587031202	MFAUMBLZPKBEOJ-QOUOVQQFSA-N	388.493	4.829	0	1	GJAF	
Cc1c(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)nnn1Cc1ccc(Cl)cc1	587074039	PGNNUIMIVJOFRP-UHFFFAOYSA-N	394.212	4.763	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3ccc(Br)cc3n1)O2	587372634	QDVONHQDJKIGPL-SFHVURJKSA-N	383.245	4.594	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3scnc32)[C@@H]1c1ccc(F)cc1	587374265	OUWGBOZJNFEFPZ-WIYYLYMNSA-N	381.428	4.579	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1c(C)[nH]c(C(=O)O)c1CCC)CC2=O	587483530	MSOUBCNIBLXULN-JOCHJYFZSA-N	385.460	4.513	0	1	GJAF	
O=C1CC2(CC(C(=O)O)(c3cccc(Cl)c3)C2)Oc2c1ccc1c2CCCC1	587505350	ZXPDTFBRXHLJGL-UHFFFAOYSA-N	396.870	4.739	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCc1ccc(Cl)cc12	587552387	QYVCKCNHZBJVLL-SIKLNZKXSA-N	378.811	4.849	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccn(Cc2ccccc2)c1	587580372	XJVUXPZWNZDPEG-RDGATRHJSA-N	397.430	4.945	0	1	GJAF	
CS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)cc3)c(OCc3ccccc3)c2c1	587650265	ICRZLYNCBWMYHI-UHFFFAOYSA-N	395.455	4.957	0	1	GJAF	
CC[C@@]1(c2ccnc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587706440	PXLZQKAPZOYWPA-BTDLBPIBSA-N	383.692	4.824	0	1	GJAF	
COc1cc(/C=C/[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587804942	DMXGMJWFWBRJNC-SHJBFPSTSA-N	392.268	4.591	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2C2(CC(Oc3ccccc3)C2)N1	587809128	HUOBVCCSEARCNO-UUZUZFRQSA-N	376.269	4.559	0	1	GJAF	
CCc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587821828	KAYWJTNTZMXXIW-WLRWDXFRSA-N	378.285	4.654	0	1	GJAF	
CC[C@@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21	587836488	VXCNRTODBPFLHZ-WLRWDXFRSA-N	392.268	4.505	0	1	GJAF	
CCc1nc(C)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1	587852033	JNQIRTXHNWIXGM-XYZCENFISA-N	383.330	4.713	0	1	GJAF	
COc1ccc([C@@]2(C)c3ccsc3CCN2Cc2ccco2)cc1CN(C)C	962707856	OWQYBZJLCRUOGR-QHCPKHFHSA-N	396.556	4.733	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@H](C=C(c1ccccc1)c1ccccc1)NCC2	962929318	IYFSGDGUKLUKTA-VWLOTQADSA-N	382.507	4.707	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@H]([C@@H]2c3ccc(F)cc3C[C@H]3CCCN32)CC1	963111236	RQWYVSACTCILDE-LDQXTDLNSA-N	388.527	4.925	0	1	GJAF	
FC(F)(F)[C@@H]1CN(Cc2ccccc2)CC[C@@]12NCCc1cccc(Cl)c12	963381791	YLCURHRKRUWANA-UYAOXDASSA-N	394.868	4.765	0	1	GJAF	
Cc1cccc(-c2cc3c(cn2)ncc2ncn(-c4ccc5nc[nH]c5c4)c23)c1	1772624687	RMBNGICVQYNHSG-UHFFFAOYSA-N	376.423	4.820	0	1	GJAF	
Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCCCC3)cc2)cc1	1857552287	AAEQBPCAWGDVED-UHFFFAOYSA-N	387.501	4.672	0	1	GJAF	
Cc1ccc([C@H]2CCCN2CCCn2nnc(-c3ccc(Cl)cc3)n2)cc1	1857592059	ZWPUOZNCYRPSLF-HXUWFJFHSA-N	381.911	4.529	0	1	GJAF	
CC(=O)OCC=C(C)CCC=C(CCC=C(CCC=C(C)C)C(=O)O)C(=O)O	2356640295	VRZLEESCPKSTCO-UHFFFAOYSA-N	392.492	4.825	0	1	GJAF	
O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)O[C@@H](CCc1ccccc1)C2	72137943	JZOAYDGYVCARNX-QFBILLFUSA-N	398.915	4.749	0	3	GJAF	
C[C@@H]1Cc2ccccc2N1C(=O)CC1CCN(Cc2cccc(Cl)c2)CC1	13860163	URRXCOKWLLNWKL-QGZVFWFLSA-N	382.935	4.920	0	1	GJAF	
CCOc1cc2c(cc1O)C(=O)CC[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]21	26493359	BFVRIFSFSLMCSR-ZXQGCJFDSA-N	386.488	4.609	0	1	GJAF	
C[C@](CO)(CCCC(=O)CCC[C@](C)(CO)c1ccccc1)c1ccccc1	28464261	ZLSDDICVPOHWTB-JWQCQUIFSA-N	382.544	4.797	0	1	GJAF	
c1ccc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)cc1	95605511	XMNVAICQIVQFKZ-UHFFFAOYSA-N	382.467	4.877	0	1	GJAF	
CC(C)C(=O)N1CCC(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1	167971790	FJVPSSYVFBNFLO-UHFFFAOYSA-N	391.515	4.596	0	1	GJAF	
Cc1cc(-c2nc3cc(C(=O)N(C)C)ccc3[nH]2)ccc1-c1ccc(C(=O)O)cc1	586879264	NHXOFUAMYBOPEU-UHFFFAOYSA-N	399.450	4.605	0	1	GJAF	
O=C(O)c1ccccc1/C=C/c1nc2cc(Br)cc(Cl)c2[nH]1	586880625	AFNGDNGNALFZJH-AATRIKPKSA-N	377.625	4.847	0	1	GJAF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(C)c(Br)cc2[nH]1	586963114	KNAQHXQGAIRDRU-ZDUSSCGKSA-N	393.310	4.681	0	1	GJAF	
Cc1cc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2cc1F	587001088	LEXWAACWIQANJC-IHWYPQMZSA-N	389.224	4.715	0	1	GJAF	
Cc1c(Br)cc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c2c1C	587057951	ANSZVLOVVFVLIT-AWEZNQCLSA-N	378.701	4.838	0	1	GJAF	
Fc1cc(C(F)(F)F)c2[nH]c([C@@H]3C=C(c4ccc(Cl)cc4)NO3)nc2c1	587076920	PCUKDXJNYNIQNZ-AWEZNQCLSA-N	383.732	4.991	0	1	GJAF	
FC(F)=C(C[C@H]1CCCN1)c1nc2cc(Br)cc(Cl)c2[nH]1	587088576	PETAYSGEASKCFA-MRVPVSSYSA-N	376.632	4.729	0	1	GJAF	
Cc1csc([C@](O)(Cc2nc3cc(Cl)c(Cl)cc3[nH]2)C(F)(F)F)n1	587093361	CZNHBHSQDXWPPS-CYBMUJFWSA-N	396.221	4.627	0	1	GJAF	
COc1cncc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12	587110680	GXDVWCIPUJESAU-UHFFFAOYSA-N	389.299	4.789	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCCc3ccc(Br)cc31)O2	587372094	NXQVAMWJONXOQK-HXUWFJFHSA-N	386.289	4.927	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1ccc(Cl)cc1O)O2	587375937	AXQSOEBPLCQMAD-QFIPXVFZSA-N	379.843	4.845	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(C)nn(-c4ccc(Cl)cc4)c1C)[C@@H](C2)C3=O	587420033	GNMBRCDGQYXLTL-JTSKRJEESA-N	394.858	4.640	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccc(Cl)cc1)(c1ccccc1N)[C@@H](C2)C3=O	587421877	OCHNIJCDAPMKIF-FDDCHVKYSA-N	391.854	4.622	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccc(OCc4cccs4)c1)[C@@H](C2)C3=O	587451985	PQLKUCSKFPNCMQ-PGRDOPGGSA-N	378.449	4.824	0	1	GJAF	
COCCOCCCc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587520856	GHDZVHKTCITTKN-XMMPIXPASA-N	394.511	4.868	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C(F)(F)F)cn1	587553646	GDYBTILTYAKKEE-APWZRJJASA-N	387.313	4.509	0	1	GJAF	
COc1ccc(CC[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1	587601607	UDWUSPJKPYGUFS-IRLDBZIGSA-N	390.435	4.672	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc2ccc(O)cc12	587608968	NNLVVVBRTSLRPF-URXFXBBRSA-N	384.387	4.954	0	1	GJAF	
O=C(Nc1cccc(Cl)c1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587656905	LBEKSMCAUTZKBY-UHFFFAOYSA-N	393.805	4.936	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(F)(F)F)nc2)N1	587717989	YGMPVHFAIRWWHW-AYVTZFPOSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ncc(Cl)cc2F)N1	587725200	CDMLZVKWKSGJBF-BCTVWOGZSA-N	387.655	4.573	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(N)cc2)(C2CCC2)N1	587742629	AZEUPHSHQGJUKG-MPBGBICISA-N	389.312	4.748	0	1	GJAF	
Cc1nc2cccc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2o1	587779640	VENDASDHZQDTPR-DGIBIBHMSA-N	389.268	4.836	0	1	GJAF	
Oc1ccc(OCc2ccccc2)cc1-c1nc2cncc(Br)c2[nH]1	587782897	RSXPQUUBWXBRGL-UHFFFAOYSA-N	396.244	4.672	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)CC3(CCCC3)C2)N1	587818365	QYSFVLRCBUXYEQ-HXPMCKFVSA-N	380.301	4.631	0	1	GJAF	
CC[C@]1([C@H]2CCOC(C)(C)C2)N[C@H](C)Cc2ccc(F)c(Br)c21	587830400	DZOPDZFQQYGHGU-SPKLELGKSA-N	384.333	4.933	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CNc1ccccc1C	587862851	ZAXPNPHSOLYLGJ-UHFFFAOYSA-N	389.377	4.638	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@@]1(CC[C@@H](c3ccc(C(F)(F)F)cc3)C1)NCC2	962923054	XYVMHZUIQKZFOV-QRWLVFNGSA-N	377.454	4.871	0	1	GJAF	
CCCCc1ccc([C@]2(CCCC(=O)OCC)NCCc3ccc(O)cc32)cc1	963343769	WLXGZWIEESEYOP-VWLOTQADSA-N	395.543	4.858	0	1	GJAF	
Cc1[nH]nc(-c2ccccn2)c1-c1ccc2c(NC(=O)OC(C)C)noc2c1	1772572424	XXURVJYKZXJSNA-UHFFFAOYSA-N	377.404	4.545	0	1	GJAF	
CC(=O)c1c[n+](Cc2ccccc2C)ccc1C[C@@H]1Cc2cc(C)c(C)cc2C1=O	1772577870	QUWXVIQPKZAESI-XMMPIXPASA-N	398.526	4.748	0	1	GJAF	
CCCc1[nH]nc2c1[C@H](c1cccc(OC)c1)c1c(nc3c(c1N)CCCC3)O2	1772627081	GIEZNLBWKVEIOM-SFHVURJKSA-N	390.487	4.513	0	1	GJAF	
CCN(CC)CCC(=O)Nc1ccc(Nc2nc(Cl)nc3ccccc23)cc1	1772641251	GXPIVWRBVAYVDB-UHFFFAOYSA-N	397.910	4.697	0	1	GJAF	
CC(C)C(=O)c1c(O)c2cc(F)cc(F)c2[nH]c1=Nc1ccc(F)c(F)c1F	1857583368	DMIXYWAIQQRKNT-UHFFFAOYSA-N	396.315	4.640	0	1	GJAF	
C[C@H]1[C@H]2C[C@H](OC(=O)Nc3ccccc3C(F)(F)F)[C@@H](C2)[C@H]2CCCCN12	263590748	NIUNFKTXOWUYON-ASJPCPMZSA-N	382.426	4.905	0	3	GJAF	
O=c1c(-c2cc3ccccc3o2)cccn1[C@@H](CN1CCCC1)c1ccccc1	13436689	IQYKKVOKCYXIMO-QFIPXVFZSA-N	384.479	4.947	0	1	GJAF	
CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)O[C@@H]2N3C)cc1	13475499	OTFIALPRCHOULO-GMAHTHKFSA-N	395.503	4.722	0	1	GJAF	
CC1(C)CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1	13888744	DCFFMOYFRXJGII-INIZCTEOSA-N	383.363	4.649	0	1	GJAF	
CCN(CC)C(=S)Nc1cc(-c2nc(-c3ccco3)no2)ccc1Cl	40640833	OXJIBYRSFMKMPJ-UHFFFAOYSA-N	376.869	4.689	0	1	GJAF	
Clc1ccc(CN2CCN(Cc3ccc(-c4ccncc4)cc3)CC2)cc1	40937552	IDJVQGABBCXBQJ-UHFFFAOYSA-N	377.919	4.720	0	1	GJAF	
CCCCCn1c(-c2cccnc2)nc2c(NCc3cccs3)ncnc21	82190251	PVZSXGWELYZTKB-UHFFFAOYSA-N	378.505	4.752	0	1	GJAF	
COc1cccc2sc(C(C)(C)N3CC(C)=C(c4ccccc4)C3=O)nc12	103184904	CEWZSGRTCKZQDA-UHFFFAOYSA-N	378.497	4.856	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1ccc(-n2cccc2)cc1	166729945	OTHPMNUSZABUHY-HXUWFJFHSA-N	390.483	4.748	0	1	GJAF	
CC[C@@H]1CCCN1c1cccc(Nc2cc(-c3ccccc3)nn3ccnc23)n1	207361786	OKZAJPLILXKDGZ-GOSISDBHSA-N	384.487	4.914	0	1	GJAF	
O=C1NCCc2[nH]c(-c3cccc4ccc(C5(c6ccccc6)CC5)nc34)cc21	222367161	OXJMFQVRMWSKKM-UHFFFAOYSA-N	379.463	4.596	0	1	GJAF	
CC[C@]1(C)C[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1	586886022	AXMXFNQZBYWABM-ORAYPTAESA-N	389.908	4.921	0	1	GJAF	
Cc1ccc(-c2nnc(SCc3nc4ccc(OC(C)C)cc4[nH]3)n2C)cc1	586965041	DRTZZIAHSMBOHN-UHFFFAOYSA-N	393.516	4.746	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cnc(Cl)nc3Cl)nc3ccc(O)c1c23	586986352	LHTTWHREERFBJS-UHFFFAOYSA-N	394.217	4.916	0	1	GJAF	
Oc1nccc2nc(/C=C/c3ccc(-c4ccc(Br)cc4)o3)[nH]c12	586999174	XRRWWFICYZVKNF-SOFGYWHQSA-N	382.217	4.856	0	1	GJAF	
N[C@H](Cc1cscn1)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1	587028944	BXKVHQHYAOKQPN-CYBMUJFWSA-N	377.498	4.539	0	1	GJAF	
CSc1ccc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c2c1	587029167	IXAAUZZHBGMTJL-UHFFFAOYSA-N	377.498	4.806	0	1	GJAF	
Cc1cc2nc([C@@H]3CSCN3C(=O)OC(C)(C)C)[nH]c2cc1Br	587038583	ABZDQCUWYHCDAY-ZDUSSCGKSA-N	398.326	4.616	0	1	GJAF	
CC(=O)Nc1ccc(Cl)c(-c2nc3cc(F)cc(Br)c3[nH]2)c1	587048917	CWIZQRPNMXCJSU-UHFFFAOYSA-N	382.620	4.743	0	1	GJAF	
Clc1ccc2ccc(-c3nc4nc(Br)c[nH]c-4n3)nc2c1Cl	587083361	QEAVFFYQJMYQME-UHFFFAOYSA-N	395.047	4.589	0	1	GJAF	
COC(=O)c1cc2nc(-c3ccc(F)c(N)c3)[nH]c2c(F)c1Nc1ccccc1	587139541	OERTWYCCWBEGGE-UHFFFAOYSA-N	394.381	4.621	0	1	GJAF	
CC(C)(C)[C@@]1(Cn2cccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339054	DHXLLLURBROVAT-REWPJTCUSA-N	394.446	4.572	0	1	GJAF	
COc1cccc(-c2cc(-c3ccc4nnnn4c3)nc3c2oc2ccccc23)c1	587363186	OQOUFEZCZLALIG-UHFFFAOYSA-N	393.406	4.761	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(-c4ccccc4)nc4cc(C)ccn14)[C@@H](C2)C3=O	587434755	ASVQPSQEQFVLQG-AVRWGWEMSA-N	396.446	4.807	0	1	GJAF	
C[C@@]1(c2ccc(OCCCC(=O)O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587522230	KJVKDSAFEMFOSR-DEOSSOPVSA-N	394.467	4.690	0	1	GJAF	
Cc1cc(Cl)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O	587550804	YSMFYUUADRVZRE-UWJYYQICSA-N	382.799	4.763	0	1	GJAF	
C[C@]1(c2ccc3ncsc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587616394	CVYMUFFFWJSJSP-SIKLNZKXSA-N	389.432	4.879	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(=O)O)cc2Cl)N1	587691972	FKLREMWJIRDHNP-ZKANADHPSA-N	398.659	4.563	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3cc(F)ccc3n2C)N1	587728638	FTRNJZROSYSHMN-GIGQVBGESA-N	391.259	4.843	0	1	GJAF	
CCOc1cc(F)ccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587730070	WSTSEBKOYWWKDQ-MGNBDDOMSA-N	382.248	4.750	0	1	GJAF	
CC[C@]1([C@H]2CCOC(C)(C)C2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587832523	KMVGEXUHXMFIIJ-PTAUBWNISA-N	384.333	4.933	0	1	GJAF	
O=C(O)c1cccc2c1CCN[C@]2(c1ccccc1)C12CC3CC(CC(C3)C1)C2	963132574	QXCGUZPCYVCTJB-ZMCQLTRBSA-N	387.523	4.991	0	1	GJAF	
Oc1ccc2c(c1)[C@@H](c1cccc(OCc3ccc(F)cc3Cl)c1)NCC2	963351343	GLCBOHPNTBKKOL-JOCHJYFZSA-N	383.850	4.999	0	1	GJAF	
COc1cc(OC)cc(-c2cn3c(-c4ccc5ncccc5c4)cnc3cn2)c1	1857616449	CCELQPCEBUSMRP-UHFFFAOYSA-N	382.423	4.629	0	1	GJAF	
CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3cc(F)ccc3s2)cc1	1857771911	CJFYIFAIECDYDO-KPKJPENVSA-N	390.505	4.636	0	1	GJAF	
CC=C(C)C(=O)O[C@@H]1C=Cc2c(c(COC(C)=O)c3c(C)coc3c2OC)[C@H]1C	2356537106	YKHZMXIZOWXAHP-KBXCAEBGSA-N	398.455	4.821	0	1	GJAF	
OC[C@@]1(Cc2cccc(Cl)c2)CCCN(Cc2ccc3cc(F)ccc3n2)C1	13595164	JJNLXONZPYBNTJ-HSZRJFAPSA-N	398.909	4.845	0	3	GJAF	
O=C(OCCCc1cc2ccccc2c(=O)o1)c1ccc(C(F)(F)F)cc1	36388921	CTFHKGGNOSDTRC-UHFFFAOYSA-N	376.330	4.601	0	3	GJAF	
O=C(Nc1nc2ncccn2c1-c1ccc(C(F)(F)F)cc1)c1ccccc1	201479269	XZMDQBGALARVMR-UHFFFAOYSA-N	382.345	4.667	0	3	GJAF	
COc1ccc2sc(C(=O)Nc3cccc(C(=O)O)c3)c(OC(C)C)c2c1	13603760	XSPIWYBKHBHJLB-UHFFFAOYSA-N	385.441	4.648	0	1	GJAF	
CCC[C@H]1[C@H](CCC)[C@]2(OC(=O)C3=C2CCC=C3)[C@]12OC(=O)C1=C2CCC=C1	14421749	LSDFCPDLBLFHAT-NVXDSCFRSA-N	380.484	4.717	0	1	GJAF	endogenous,in-man
CN(C(=O)c1ccc(-c2ccsc2)cc1)[C@H]1CCN(Cc2ccccc2)C1	28394156	ORQFOGJCGCSLJN-QFIPXVFZSA-N	376.525	4.762	0	1	GJAF	
Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CCC2CC=CC2)c1	43012949	JFFJFKUMVMTNHQ-UHFFFAOYSA-N	384.545	4.784	0	1	GJAF	
CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2c1CCNC2	73198950	OXNHOCCWGHBMNI-UHFFFAOYSA-N	380.495	4.809	0	1	GJAF	
C[C@@](O)(CSc1ccc(F)cc1)c1nc(-c2ccc(F)c(Cl)c2)no1	73294820	ZSEXIGRHRUJWFT-QGZVFWFLSA-N	382.819	4.668	0	1	GJAF	
COCc1c(N(CCCF)S(=O)(=O)c2ccccc2)sc2ccccc12	115230266	JULSOXIWOJAPJZ-UHFFFAOYSA-N	393.505	4.603	0	1	GJAF	
COC(=O)[C@H]1c2c(n(C)c3ccccc23)[C@@H]2[C@H](C)[C@@H](OC)c3ccccc3[C@@H]21	195376093	WTPSPZIZXKPPLJ-BQAVUTKCSA-N	375.468	4.653	0	1	GJAF	
CC(C)(O)[C@H]1CCC[C@@H](C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)C1	201099709	MAHUUQSSRQKYNT-NTWACIBNSA-N	383.576	4.705	0	1	GJAF	
COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)cc1-c1ccccc1	203338086	ZREBZGBDGPBAIB-NRFANRHFSA-N	389.451	4.616	0	1	GJAF	
Cc1ccc([C@@H](C)[C@H](O)c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1	586884777	ARNHLBWYQUJQEB-ABKXIKBNSA-N	381.220	4.749	0	1	GJAF	
Cc1cc(Cl)cc2nc(-c3csc(CNC(=O)OC(C)(C)C)n3)[nH]c12	587014610	UUKZNLXBWJQPHH-UHFFFAOYSA-N	378.885	4.673	0	1	GJAF	
Oc1c(Br)ccc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c12	587021300	HERPXEQFWNMDIV-UHFFFAOYSA-N	386.274	4.745	0	1	GJAF	
CC(C)(C)OC(=O)N1CCc2scc(-c3nc4ccc(F)c(F)c4[nH]3)c2C1	587031323	DJORSQIJQHWFDX-UHFFFAOYSA-N	391.443	4.863	0	1	GJAF	
CCc1cc(OCc2nc3cc(Br)c(C)nc3[nH]2)ccc1Cl	587052861	QFSADURZZSEKPV-UHFFFAOYSA-N	380.673	4.824	0	1	GJAF	
Clc1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1	587069419	KLKQUNUBPSGXMS-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
Cc1cc2nc([C@@H](N)Cc3cccc(C(F)(F)F)c3)[nH]c2cc1Br	587113477	KSDKSRHGGYVMEZ-ZDUSSCGKSA-N	398.226	4.895	0	1	GJAF	
C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc5c(c4[nH]3)CCCC5)cc2N1	587123470	IQKAJEVDWULQDH-MEBBXXQBSA-N	375.398	4.613	0	1	GJAF	
C[C@@H](Oc1ccc(F)c(F)c1)c1nc2c(Br)cnc(Cl)c2[nH]1	587149457	GNAMKFPPUWZLIM-ZCFIWIBFSA-N	388.599	4.792	0	1	GJAF	
COc1cc2nc(-c3cc(I)ccc3Cl)[nH]c2cc1C	587183010	QFNNIVQDIIOKSZ-UHFFFAOYSA-N	398.631	4.805	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(OC(F)F)ccc4ccccc14)[C@@H](C2)C3=O	587422750	QLXIVJKESCRTED-BTYIYWSLSA-N	382.362	4.939	0	1	GJAF	
COCCOc1cccc(F)c1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587502318	DGOQPOHOYLTYOY-HSZRJFAPSA-N	384.447	4.610	0	1	GJAF	
CC(C)(C)c1ccc2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)N2	587523174	HECACYZQUDRPLR-DEOSSOPVSA-N	375.468	4.676	0	1	GJAF	
Cc1oc2c(c1C)[C@@]1(CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587618295	UEUHSGVEBMFZJO-NFBKMPQASA-N	376.408	4.795	0	1	GJAF	
COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(Cl)c1	587697221	RYNLSXXZQFZAGB-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl	587699484	XFFHYKPEUWBHDY-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
CCCCOc1cc2nc(-c3cccc(OC)c3O)[nH]c2cc1Br	587786742	MFDAOKQHUDUKNE-UHFFFAOYSA-N	391.265	4.886	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccc(C=O)c2)(C2CC2)N1	587815008	JKNHLUQWZWRVHL-YUNKPMOVSA-N	388.280	4.589	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(Cl)ccn1	587855132	JHOXPPLFRBMIPO-UHFFFAOYSA-N	396.661	4.993	0	1	GJAF	
COc1cc(-c2ccccc2)c(OC)n1[C@H](COc1cc(F)cc(F)c1)N=O	587944245	CVHHGIBFQOOAHE-GOSISDBHSA-N	388.370	4.795	0	1	GJAF	
COc1ccc(-c2csc(-c3c(O)cn(-c4ccccc4)c3N)n2)cc1OC	958043848	YQGAJSVMLQYHNA-UHFFFAOYSA-N	393.468	4.573	0	1	GJAF	
Fc1cccc2c1CCN([C@H]1CCSC1)[C@H]2c1cnc(C(F)(F)F)s1	962697886	GVBXKNXDDYGECG-ZUZCIYMTSA-N	388.455	4.754	0	1	GJAF	
COc1ccc(C)cc1-c1cc(Cl)cc([C@H](CC(=O)O)c2nnc(C)o2)c1	1772573545	ULXAQDHGIZNECJ-KRWDZBQOSA-N	386.835	4.622	0	1	GJAF	
Cn1c(C(=O)Nc2cccc(COc3ccc(O)cc3)c2)cc2sccc21	1772637320	NNEZYZCTYVJIJM-UHFFFAOYSA-N	378.453	4.777	0	1	GJAF	
COc1ccc(Nc2c(-c3cnc(C)[nH]3)nc3ccc(Br)cn23)cc1	1857549629	GAKPVJVECQSDAO-UHFFFAOYSA-N	398.264	4.548	0	1	GJAF	
CCCCN[C@H](c1cc2cc(C)ccc2nc1O)P(=O)(OCC)OCC	1857765177	TVFVRVPSENQISC-IBGZPJMESA-N	380.425	4.903	0	1	GJAF	
O=C(NCC1CC1)[C@]1(C(F)(F)F)C[C@H](CCC2CCCCC2)CCCO1	13829054	STMYJASZTBWYGY-LPHOPBHVSA-N	375.475	4.991	0	3	GJAF	
O[C@H]1C(Cl)=CC=C([C@H](c2ccc(Cl)cc2)C(Cl)(Cl)Cl)[C@H]1O	896327	GSABQSGIWIDCHM-XQQFMLRXSA-N	388.505	4.578	0	1	GJAF	in-vitro
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	1690454	XNTYYYINMGRBQW-VPBAISKDSA-N	388.548	4.894	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3ccc(F)cc3)CC1)C2	3789954	MXYQBFFZAMEOHM-LJQANCHMSA-N	397.490	4.500	0	1	GJAF	
Cc1ccccc1NC(=O)CCN1C(=O)c2ccccc2Sc2ncccc21	8588826	GLQVPVVYVXHEQZ-UHFFFAOYSA-N	389.480	4.530	0	1	GJAF	
Cc1ccc2c(c1)CN(C(=O)C[C@@H](c1ccccc1)c1ccco1)C[C@@H](C)O2	12126009	HZIMUBZBVVBYBH-NQIIRXRSSA-N	375.468	4.920	0	1	GJAF	
CCOC1(OCC)[C@H]2c3cc(C(F)(F)F)ccc3[C@H]([n+]3ccccc32)C1(C)C	27437313	ULNRRNCNGUJCTJ-OALUTQOASA-N	392.441	4.837	0	1	GJAF	
O[C@@H](COc1cccc2ccccc12)CN1CCC(Cc2ccccc2)CC1	28770585	CWNOZQXNGIIXDT-HSZRJFAPSA-N	375.512	4.534	0	1	GJAF	
CCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(C)c(Oc2cc(C)ccn2)nc1C	28956427	VKFYEHRFXBMZJK-PZJWPPBQSA-N	390.487	4.704	0	1	GJAF	
O=C1N(Cc2ccc(Cl)cc2)c2ccccc2[C@@]1(O)c1ccc2ccoc2c1	71340356	PPGXXHTZCSDFIP-QHCPKHFHSA-N	389.838	4.869	0	1	GJAF	
CC1=Nc2ccc(Cl)cc2[C@@H](c2ccc(O)cc2)N1CCN1CCCCC1	72124649	GWFSDJILIFKUIA-JOCHJYFZSA-N	383.923	4.986	0	1	GJAF	
COc1cc2nc(N3CCC(C)CC3)nc(NC3CCCCC3)c2cc1OC	82119562	OKDATMADPYOVQQ-UHFFFAOYSA-N	384.524	4.628	0	1	GJAF	
CCN(Cc1ccccc1)C(=O)c1cnc(NCC2CC2)nc1-c1ccccc1	82133842	GPABWBFPYUPJPC-UHFFFAOYSA-N	386.499	4.628	0	1	GJAF	
Cc1c2c(nn1C(=O)CN1c3ccccc3Sc3ccccc31)CCCC2=O	95577322	LKEHNXWRUULWAY-UHFFFAOYSA-N	389.480	4.654	0	1	GJAF	
Nc1cnc(-c2ccc(C3CCC3)c(Oc3cc(C4CC4)ncn3)c2F)cn1	224546084	UAJBCRAPBRCHLL-UHFFFAOYSA-N	377.423	4.592	0	1	GJAF	
CN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)NC(C)=O)CC[C@@]2(C)[C@H]4CC[C@H]3C1	255193522	AJFJMBCNNIIUIR-HONZRMDPSA-N	386.624	4.902	0	1	GJAF	
COc1ccc([C@](C)(O)c2nc(C(Cl)(Cl)Cl)nc3ccccc23)cc1	299858206	DIYTZFFMTZRGRY-KRWDZBQOSA-N	397.689	4.721	0	1	GJAF	
O=C(Nc1ccccc1F)Nc1cc2ncncc2cc1OCc1ccccc1	473146791	DINBOJFQOZFADA-UHFFFAOYSA-N	388.402	4.992	0	1	GJAF	
Cc1ccc([C@@H](C)[C@H](O)c2nc3c(Br)cnc(Cl)c3[nH]2)cc1	586885696	CSRGGXHJXSOPOP-OTYXRUKQSA-N	380.673	4.519	0	1	GJAF	
Oc1cccc2c1OCC(c1nc3c(Cl)cc(Br)cc3[nH]1)=C2	586909262	WINQNGHSCQJMKC-UHFFFAOYSA-N	377.625	4.617	0	1	GJAF	
COc1ccc2nc(-c3cc(Br)ccc3OCCC(C)C)[nH]c2n1	586981703	LZTHIVMAIBZLKP-UHFFFAOYSA-N	390.281	4.821	0	1	GJAF	
CN(C)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(O)c1	586988975	VAEXSLSAVNQAOR-UHFFFAOYSA-N	382.419	4.590	0	1	GJAF	
FC(F)(F)c1cccc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c12	587006582	IEYUIYUNYLFZCN-UHFFFAOYSA-N	381.155	4.888	0	1	GJAF	
CCO[C@@H](C)c1nc(C)c(-c2nc3c(C)c(Br)cnc3[nH]2)s1	587015039	WIBURFMKHLZPNN-VIFPVBQESA-N	381.299	4.558	0	1	GJAF	
Cc1cc2[nH]c(-c3cccc(N=c4[nH]c(-c5ccccn5)cs4)c3)nc2c(C)n1	587021925	TYRADIVHTWSXFI-UHFFFAOYSA-N	398.495	4.926	0	1	GJAF	
Cc1ccc2c(ccc3nc(C[C@H]4Sc5ccc(Cl)cc5NC4=O)[nH]c32)n1	587042083	HLMNWDUREYJFEO-QGZVFWFLSA-N	394.887	4.728	0	1	GJAF	
CCc1cc(OCc2nc3cc(C(=O)OC)cc(Cl)c3[nH]2)ccc1Cl	587052846	PMMAXSWPEVLSCH-UHFFFAOYSA-N	379.243	4.798	0	1	GJAF	
FC(F)=C(C[C@@H]1CCCN1)c1nc2cc(Br)cc(Cl)c2[nH]1	587088577	PETAYSGEASKCFA-QMMMGPOBSA-N	376.632	4.729	0	1	GJAF	
COC(=O)c1ccc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1	587148609	CQVLZUPMOWCULP-FQEVSTJZSA-N	394.377	4.796	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(F)ccc(Br)c1Cl)[C@@H](C2)C3=O	587422816	FZAWPYNSUFSSIC-HUTHGQBESA-N	397.627	4.739	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1coc4ccc(O)cc14)[C@@H](C2)C3=O	587457139	ZONSLHKPDYXRIB-UQBPGWFLSA-N	398.414	4.838	0	1	GJAF	
CCCc1c(O)ccc2c1OC(c1ccccc1O)(c1ccccc1O)CC2=O	587491424	VQTFIVCOMZEJJQ-UHFFFAOYSA-N	390.435	4.665	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ncccc1C(F)(F)F	587547582	LYJKJKLZLNCHHQ-BEFAXECRSA-N	387.313	4.509	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)c(F)c(F)c1F	587559136	WEYCKVIXQKKNRL-XOBRGWDASA-N	390.288	4.652	0	1	GJAF	
O=C(c1ccc(Cl)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587656131	BBPXAHMLJNESFM-UHFFFAOYSA-N	378.790	4.545	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC=CC=C2Br)N1	587678466	COEZUPNTNNYOAO-QFYYESIMSA-N	399.101	4.723	0	1	GJAF	
COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1Cl	587695299	REVIBFLTFBZUQO-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
COc1cc(Cl)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587696809	FSUKDOQYHJMLJW-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
CC(C)n1nc(C2CC2)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587767289	XYHBSLNGKBBQLF-WLRWDXFRSA-N	392.316	4.867	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2nc3ccccc3o2)N1	587776505	DJZWGJYXCKEKFK-MLCYQJTMSA-N	375.241	4.527	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3ccccc3n2)N1	587777449	HVMYDCNKVLJPKB-MPBGBICISA-N	385.280	4.934	0	1	GJAF	
CCCc1ccc([C@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)s1	962661301	HTVSNFDDOBTKMO-GOTSBHOMSA-N	394.540	4.611	0	1	GJAF	
COc1ccc([C@]2(/C=C/N(C)C)NCCc3cc(-c4ccccc4)ccc32)cc1	962661755	DKBOXBVRMFTSNO-RAJCYROYSA-N	384.523	4.827	0	1	GJAF	
CC(C)(C)OC(=O)N1CC2(CC([C@@H]3c4c(F)cccc4C[C@H]4CCCN43)C2)C1	963106108	QQDLHRSTINMBAQ-YLJYHZDGSA-N	386.511	4.534	0	1	GJAF	
COc1ccc(Cn2cnc3cnc(Nc4ccccc4Cl)cc32)cc1OC	82083057	HBLFEMSYKBQVOM-UHFFFAOYSA-N	394.862	4.894	0	3	GJAF	
COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cc3ccccc3OC)n2c1	95570962	AJVDMBTVOLESMS-UHFFFAOYSA-N	390.414	4.526	0	3	GJAF	
Cc1c(Cc2ccccn2)oc2cccc(OCCCNCc3cccnc3)c12	13479546	OXVBSWQZKXZPIP-UHFFFAOYSA-N	387.483	4.681	0	1	GJAF	
Cc1c(-c2ccccc2)[nH]c(=O)n1C1CCN(Cc2cccc(Cl)c2)CC1	13799236	PDJMURIRAHUSPJ-UHFFFAOYSA-N	381.907	4.642	0	1	GJAF	
CC[C@H]1CCc2ccc(OCCCN3CCN(c4ccc(F)cc4)CC3)cc21	26499184	LHKNZMKPYWIIGF-IBGZPJMESA-N	382.523	4.857	0	1	GJAF	
COCOc1ccc([C@@H]2CC(=O)c3ccc(OC)cc3O2)cc1CC=C(C)C	28653749	XIKWULINJBHHRA-QFIPXVFZSA-N	382.456	4.893	0	1	GJAF	
CNC(=S)Nc1ccc(OCCn2c3ccccc3c3ccccc32)cc1	28818371	ZZTQFHCISUCCAP-UHFFFAOYSA-N	375.497	4.790	0	1	GJAF	
Oc1cccc(C[C@H](c2ccccc2)N2CCN(CCc3ccccc3)CC2)c1	29479113	ZIOSMGMPTQLHPE-AREMUKBSSA-N	386.539	4.536	0	1	GJAF	
COc1cccc(OCCCCOc2c3ccoc3cc3oc(=O)ccc23)c1	35967454	OURPBFDXOMCHJR-UHFFFAOYSA-N	380.396	4.786	0	1	GJAF	
COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)n1cccn1	40892519	ZWEGAVBSRSOVTL-IBGZPJMESA-N	394.272	4.840	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)N1C=C(c3cccc4ccccc34)C[C@H]1C=N2	49803449	HMFQIADABZMWNW-KRWDZBQOSA-N	384.435	4.829	0	1	GJAF	
CC1CCN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc(F)cc2)CC1	82140514	GZOBSOCTEDJNDN-UHFFFAOYSA-N	382.483	4.509	0	1	GJAF	
CCc1cnc(-c2cnc(NC[C@@H]3CCCO3)nc2-c2ccccc2C)s1	82177378	IRNPSFPITFXMOA-HNNXBMFYSA-N	380.517	4.729	0	1	GJAF	
COc1cc(O)c(-c2c(C)cc(OC)c3c(O)cccc23)c2c1[C@H](C)N[C@@H](C)C2	140180791	CFUJKOWBPQAPSW-KBPBESRZSA-N	393.483	4.839	0	1	GJAF	
COc1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1C	140219962	RWKHALRIRXPTHN-UHFFFAOYSA-N	382.467	4.613	0	1	GJAF	
CCc1ccc(-c2ccc(C(=O)NCC(=O)N[C@H](C)c3ccccc3)cc2)cc1	149137732	BVNBRKOALNETGX-GOSISDBHSA-N	386.495	4.523	0	1	GJAF	
COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@@H]1N2CCCc1ccccc1	169313200	XFTMPSNNVZPRHJ-BJESRGMDSA-N	381.491	4.568	0	1	GJAF	
CC(C)(NC(=O)c1ccc(Cl)c(-c2cccc(Cl)c2)n1)c1ncco1	207731308	ZIXCQNXYNUWOLG-UHFFFAOYSA-N	376.243	4.709	0	1	GJAF	
COC(=O)C[C@@]1(C)CC[C@]2(O1)C(C)=CC[C@@H]1[C@@](C)(COC(C)=O)CCC[C@]12C	238759274	ZHMLBQAWLNATOT-KNQBKSORSA-N	392.536	4.583	0	1	GJAF	
O=C(c1ccc(Nc2cccnc2)c(Cl)c1)N1CCC(N2CCCCC2)CC1	299870074	VUOAWIYFWZRZHR-UHFFFAOYSA-N	398.938	4.569	0	1	GJAF	
Clc1cc(Cl)c(Br)c(-c2nc3c(Cl)ncnc3[nH]2)c1	586976482	UTUIVYMZXDWMQL-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
COC(=O)c1cc2[nH]c([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)nc2cc1OC	587049594	NHAUGMZBOGTHAK-NXEZZACHSA-N	391.254	4.936	0	1	GJAF	
Cc1cc(Br)c2[nH]c([C@@H]3C=C(c4ccc(Cl)cc4)NO3)nc2c1	587076563	MWIHMMQXHVGCII-HNNXBMFYSA-N	390.668	4.904	0	1	GJAF	
CCOC(=O)c1ccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2c1	587196721	VYOPILMYDKDAGJ-UHFFFAOYSA-N	385.467	4.946	0	1	GJAF	
COc1ccc2c(c1)CC[C@@](N)(c1nc3ccc(SC(F)(F)F)cc3[nH]1)C2	587247344	PTSNZINDDNBVLM-SFHVURJKSA-N	393.434	4.526	0	1	GJAF	
CC[C@@]1(c2ccc(OC[C@H]3CO3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587535853	OSZZOJYETLACNV-CYFREDJKSA-N	378.468	4.614	0	1	GJAF	
COc1ccc(CC[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F	587554515	KJGWPQAZGSZQOO-TZIWHRDSSA-N	394.398	4.503	0	1	GJAF	
C[C@]1(c2cc3cc(F)ccc3[nH]2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567793	FIQLRHZPDUAVBH-NZQKXSOJSA-N	389.382	4.890	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)cc2c1OCCC2	587570533	LERYFYMHNZIBBO-AUSIDOKSSA-N	392.382	4.559	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1C(=S)Nc1ccccc1F	587659249	ZMCOJHKYOXHEFD-UHFFFAOYSA-N	393.418	4.587	0	1	GJAF	
CCC[C@H](C)CN1CCC2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587766442	GUWHAYCSTKYPOR-GJZGRUSLSA-N	397.376	4.850	0	1	GJAF	
COc1ccc(C)cc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587809564	UGCGZOWBYHRPLT-CWTRNNRKSA-N	378.285	4.703	0	1	GJAF	
Cc1c(Sc2cccc(C(=O)O)n2)c2c(Cl)cccc2n1-c1cnn(C)c1	1772623477	AZRHMXSVSIPUBJ-UHFFFAOYSA-N	398.875	4.570	0	1	GJAF	
O=C(O)c1cccc(C=C2C[C@@H]3[C@@H](C=C[C@H](O)C4CCCCC4)[C@@H](O)C[C@H]3C2)c1	2356331728	OINUMRGCICIETD-DJCPXJLLSA-N	396.527	4.673	0	1	GJAF	
CCC[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O	34717806	UKFPJPYDYUTPMT-IBGZPJMESA-N	394.471	4.710	0	1	GJAF	
COc1ccc(-c2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)cc1	43015497	RQUAOANYNZBWGX-UHFFFAOYSA-N	396.493	4.773	0	1	GJAF	
COc1cccc(-c2ccc(NC(=O)c3ccc4cc(C(N)=O)ccc4c3)cc2)c1	73197369	HBGJDHHNCXNCLB-UHFFFAOYSA-N	396.446	4.867	0	1	GJAF	
C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)N[C@@H]3CCCC[C@H]3C)c(-c3ccco3)n2)C1	82141889	ZCAWTFIKYBLQGG-SFNKJDCFSA-N	396.535	4.527	0	1	GJAF	
CCN(CC)CCOc1nc2c(-c3ccc(Cl)cc3)cnn2c2ccccc12	96933176	BGQQZAIFPILDTE-UHFFFAOYSA-N	394.906	4.924	0	1	GJAF	
FC(F)(F)c1ccc(OC2[C@@H](n3ccnc3)CCC[C@H]2n2ccnc2)cc1	101551896	DNBQVPSYYPANAF-JWTNVVGKSA-N	376.382	4.512	0	1	GJAF	
Cc1cc2[nH]ncc2c2sc(NC(=O)C3(Nc4ccc(Cl)cc4)CC3)nc12	115719467	YIAIWVFWUCOYKA-UHFFFAOYSA-N	397.891	4.718	0	1	GJAF	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)CO	148730114	DFRRSBYSSXKROX-MWRKSYAASA-N	376.537	4.805	0	1	GJAF	
O=c1[nH]nc(Cc2cccc(-c3cccc(CNC4CCC4)c3)c2)c2c1CCCC2	168350192	BUOKKPPRZYYCCG-UHFFFAOYSA-N	399.538	4.549	0	1	GJAF	
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCC4COC4)cc3)cc12	219345450	SFKWLAKTOKTKTQ-UHFFFAOYSA-N	385.847	4.992	0	1	GJAF	
O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(Cc2ccccc2)CC1	473108851	OXVWSVOLYKGKND-ISJGIBHGSA-N	397.534	4.579	0	1	GJAF	
Cc1ccc(Nc2ncc([C@H](NC(=O)c3nccs3)C3CC3)cc2Cl)cn1	473110930	XWOJZKUZLYUIGS-MRXNPFEDSA-N	399.907	4.520	0	1	GJAF	
CNc1cc(Cl)ccc1-c1nc2cccc(I)c2[nH]1	587066801	HTAQSVQIVHLXES-UHFFFAOYSA-N	383.620	4.530	0	1	GJAF	
COc1cc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2cc1F	587081542	PTINFYQSQUBFOE-UHFFFAOYSA-N	393.809	4.741	0	1	GJAF	
Oc1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1	587165801	KIUKWHCIDMERLA-UHFFFAOYSA-N	399.429	4.745	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCOc3cccc(F)c32)[C@H]1c1ccc(F)cc1	587336243	PYRAPRXESNROFT-REWPJTCUSA-N	394.373	4.707	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(-c4ccc(F)cc4)ccc1O)[C@@H](C2)C3=O	587427437	HOYCWTAULDHPJR-FDDCHVKYSA-N	376.383	4.696	0	1	GJAF	
CCCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(OCCC)c1	587442659	RQAIZCFZXUPTJB-WZONZLPQSA-N	382.456	4.762	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(O)cc1Br)CC2=O	587455938	HWCNBKDPEGURIJ-LJQANCHMSA-N	391.261	4.693	0	1	GJAF	
COc1ccc(Cl)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587540757	BPTPDRJEQNRQKW-WIYYLYMNSA-N	382.799	4.757	0	1	GJAF	
Cc1cnc(Cl)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587552285	PTJRJLSMGKPCOI-DYESRHJHSA-N	381.815	4.626	0	1	GJAF	
C[C@@]1(c2oc3ccccc3c2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587574969	HLMQFKOXUFVOHG-FDDCHVKYSA-N	387.391	4.598	0	1	GJAF	
CCCn1nc(C2CC2)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587583032	SVOQVKIUHFAHSM-NFBKMPQASA-N	390.439	4.579	0	1	GJAF	
Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc2cccnc12	587586982	MOKHCBGRQKFUSO-YKSBVNFPSA-N	383.403	4.952	0	1	GJAF	
Cc1ccc(-c2n[nH]cc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587588398	KMWUXBAIMPLQQC-GBXCKJPGSA-N	398.418	4.794	0	1	GJAF	
C[C@]1(/C=C/N2CCCCCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587594161	LQFZRBXEIPSEAM-BATVNBRQSA-N	379.456	4.502	0	1	GJAF	
CCCCN(CCCC)c1ccc(-c2nn(C)c(=O)c3ccccc23)c(O)c1	587661843	WRALHPIWPVHCDM-UHFFFAOYSA-N	379.504	4.713	0	1	GJAF	
COCC[C@@]1(c2ccc(F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587728046	COXXFRSVMRXKAT-BUXKBTBVSA-N	396.275	4.542	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2-c2cncnc2)N1	587779758	VQGVTWKMNSLARY-YUNKPMOVSA-N	398.279	4.669	0	1	GJAF	
Cc1cc(C)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C(=O)O	587824950	DVIZJGLUDXBZCZ-BBATYDOGSA-N	392.268	4.527	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cc1ccccc1Cl	587868917	VYBNLOKRBRKROB-UHFFFAOYSA-N	395.768	4.509	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H](C)Oc1ccc2c(c1)CCC2	587870492	KVPBQLNAYINWAK-OAHLLOKOSA-N	394.446	4.684	0	1	GJAF	
O=C(CSc1nc2ccccc2s1)n1nc2cc1Oc1ccc(F)cc1-2	587876893	WKPQJHBYMGEBCO-UHFFFAOYSA-N	383.429	4.837	0	1	GJAF	
CN(Cc1cccs1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12	36382604	LXDHFJUOCGKVAV-UHFFFAOYSA-N	375.453	4.723	0	3	GJAF	
COc1cc(F)ccc1-c1ccc2c(c1)COCC(=O)N2Cc1ccccc1	205226277	ACUYWFODJGQSPU-UHFFFAOYSA-N	377.415	4.565	0	3	GJAF	
CCc1cccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)c1	2468062	CYGSUDHVZPUQPI-UHFFFAOYSA-N	377.469	4.593	0	1	GJAF	
CCN(Cc1ccccc1)C[C@@H]1CC(c2ccccc2)(c2ccccc2)C(=O)O1	6384945	XOXHNGJIQWSRGG-DEOSSOPVSA-N	385.507	4.810	0	1	GJAF	
CCN1CCC[C@H]1CNC(=O)c1[nH]c2ccccc2c1Sc1ccccc1	6798741	HIPKUJUFCAKIRB-INIZCTEOSA-N	379.529	4.533	0	1	GJAF	
CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C/C(=C\c5ccccc5)[C@@H]4O)[C@@H]3CC[C@@H]12	38477862	UICYMQZXHRACIG-KPKWYKMHSA-N	391.555	4.680	0	1	GJAF	
CN(C)CCN(C)Cc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1	45334938	WAPJPNDFBNAQDS-UHFFFAOYSA-N	384.527	4.890	0	1	GJAF	
C[C@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1	49034753	RPTGVFJOCOIEJI-YADARESESA-N	377.528	4.889	0	1	GJAF	
CC1=CC[C@H](COc2ccccc2)O[C@]2(C1)C(=O)N(CC1CC1)c1ccccc12	66157331	UGEDTSADEDOHAA-BWKNWUBXSA-N	389.495	4.843	0	1	GJAF	
Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Nc5ccccc5)C[C@@H]3N4)cc2)c1	100108068	ILPXZHDHNVATBC-BKFWDETESA-N	383.495	4.634	0	1	GJAF	
CC[C@@H](C)Sc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1cccnc1	100703365	HQVSZWNDHZRBQK-ABAIWWIYSA-N	382.489	4.682	0	1	GJAF	
Cc1cc2c(NC(=O)N[C@H]3CC[C@@H](c4nc(C)cs4)C3)c(F)ccc2cn1	169704988	KJNMEDAWCQXQQL-HIFRSBDPSA-N	384.480	4.905	0	1	GJAF	
CC(C)(C)CCN1C[C@@H]2CC[C@H](NC(=O)c3ccc(Cl)cc3Cl)[C@H]2C1	261185143	XFFZKRBTUAINIL-OWQGQXMQSA-N	383.363	4.870	0	1	GJAF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3nc(C(F)(F)F)ncc3[nH]2)cc1	586878652	IHRUDXJRVQESQG-UHFFFAOYSA-N	398.344	4.712	0	1	GJAF	
COc1cc2[nH]c(-c3noc(C)c3COc3ccc(Cl)cc3)nc2cc1F	587074927	AXNFUAZPHJKMHL-UHFFFAOYSA-N	387.798	4.906	0	1	GJAF	
Nc1ccc(-c2nc3c(Br)cnc(Cl)c3[nH]2)c(C(F)(F)F)c1	587095334	DTBGQCPVRBRETF-UHFFFAOYSA-N	391.578	4.642	0	1	GJAF	
Nc1ccc(F)c(Cc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1	587141126	MGSIAEKKZBRFSW-UHFFFAOYSA-N	388.162	4.656	0	1	GJAF	
O=Cc1ccc(-c2cc(F)ccc2-c2nc3c(C(=O)O)cc(F)cc3[nH]2)cc1	587157743	FQMXQPINGULCOJ-UHFFFAOYSA-N	378.334	4.686	0	1	GJAF	
O=C(c1ccc(F)cc1)c1ccccc1-c1nc2cc(Br)ncc2[nH]1	587164269	ZTROUBLNTOZCDQ-UHFFFAOYSA-N	396.219	4.758	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2ccc(F)c(Br)c2[nH]1	587233418	OUVVAWHJGHIEHW-ONGXEEELSA-N	398.276	4.625	0	1	GJAF	
Oc1ccc(Nc2cccc(-c3nc4cc(Br)cnc4[nH]3)c2)cc1	587241490	DPYUTSSWLGMZBH-UHFFFAOYSA-N	381.233	4.837	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3cc(F)c(O)cc32)[C@@H]1c1ccc(F)cc1	587338112	SWNCCBJRGSOGBU-GGAORHGYSA-N	394.373	4.577	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3c(O)cccc32)[C@@H]1c1ccc(F)cc1	587358172	VZOMKMFFLHQXPS-ISKFKSNPSA-N	390.410	4.828	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(C[C@H]3CCCO3)c1C)CC2=O	587470547	KYLWPLHSJVXIMX-OPAMFIHVSA-N	383.488	4.649	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(CC1CCCCC1)CC2=O	587479792	JFXZJSRBQNQPQF-HSZRJFAPSA-N	388.504	4.972	0	1	GJAF	
Cc1nn(C)c(C)c1[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587515338	KSANBXSMKVFWLQ-VWLOTQADSA-N	386.495	4.825	0	1	GJAF	
COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1Cl	587692253	KBLDYWMLTDGINJ-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(O)cc2Cl)N1	587695966	OMMDIYUSLSEDQO-XLFHBGCDSA-N	384.676	4.745	0	1	GJAF	
COc1ccc([C@H](C)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587811085	VBYXQSSRKRVDRH-UFYHVXEKSA-N	378.285	4.976	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C(C)(C)O)cc2)N1	587829796	YBZOLELXODCCNL-YUNKPMOVSA-N	392.312	4.613	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2csc(-c3ccco3)n2)N1	587852836	NMWIOWJGUZIAEJ-JDNHERCYSA-N	393.281	4.928	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H](C)n1cc(C)cn1	587860241	OXQRMCYYOWSRCA-LBPRGKRZSA-N	393.274	4.662	0	1	GJAF	
CSc1ccc([C@]2(CC(C)(C)C(=O)O)NCCc3cc(C)c(F)cc32)cc1	962090997	KEQIZVJSJMPQET-QFIPXVFZSA-N	387.520	4.746	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1cc(Br)c(O)c(OC)c1	963232175	CXRJPNNKKMGDOX-DJJJIMSYSA-N	390.321	4.909	0	1	GJAF	
O=C(N[C@H]1CC[C@H](Oc2ccnc3ccccc23)CC1)c1ccc(F)c(F)c1	1772603515	QFVJJXMRDAEYGJ-WKILWMFISA-N	382.410	4.633	0	1	GJAF	
N=c1[nH]c(-c2cccc(Br)c2)c(C(=O)c2ccccc2Cl)s1	1857758479	HOWOEBZOMOQMFH-UHFFFAOYSA-N	393.693	4.870	0	1	GJAF	
CC(=O)Cc1c(C)cc2c(c1C=C(C)C=C(C)C=CC(=O)O)[C@H](C)C(=O)[C@H](C)C2	2356422566	DBLDTPIVBWACBP-MJGOQNOKSA-N	394.511	4.982	0	1	GJAF	
Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc3ccccc3c2)c1C(=O)NC1CC1	199710377	RZFAYAFUVMARAH-UHFFFAOYSA-N	395.462	4.540	0	3	GJAF	
Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1	26846858	NMRYGYICRBFAPL-UHFFFAOYSA-N	396.409	4.740	0	1	GJAF	
O=C(Nc1nccs1)c1c(C(F)F)nc2c(C(F)(F)F)cccc2c1O	29235569	ILYWGSKIPCIJLG-UHFFFAOYSA-N	389.305	4.606	0	1	GJAF	
Cc1ccc(NC(=O)c2ccc3ncccc3c2)cc1O[C@@H]1CCN(C(C)C)C1	45322145	ZWOBXPJTZKFKHR-OAQYLSRUSA-N	389.499	4.657	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1ccc(O)c(OC)c1)n2C[C@@H](C)CC	82186214	NXPYRIYXPLPAPS-HNNXBMFYSA-N	397.523	4.856	0	1	GJAF	
Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1	84690822	IIZZQZANQFYVIQ-UHFFFAOYSA-N	398.466	4.622	0	1	GJAF	
COc1cc(C(=O)c2c(-c3ccoc3)[nH]c3ccccc23)cc(OC)c1OC	95595852	XGIHKFCDKYQKBQ-UHFFFAOYSA-N	377.396	4.685	0	1	GJAF	
CC[C@H](Cc1ccc(O)c2ccccc12)NS(=O)(=O)c1c(C)cc(C)cc1C	103251393	SFFRJYDGTHMNDH-LJQANCHMSA-N	397.540	4.770	0	1	GJAF	
O=C(NC1CCC(F)(F)CC1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1	166895867	XFRVAFAYALFYQW-UHFFFAOYSA-N	399.441	4.542	0	1	GJAF	
Cc1cccc(Cc2c(O)nc(O)nc2[C@H]2CC[C@@H](c3ccccc3)CC2)n1	254085990	BWSXTKUBVPLPRK-HDICACEKSA-N	375.472	4.623	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)nc12	586914979	DNVLOHBBUFEBLU-UHFFFAOYSA-N	379.803	4.688	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(-c3ccccc3CS(=O)(=O)c3ccccc3)nc12	586921391	HLJLQAJJXBIHQH-UHFFFAOYSA-N	397.887	4.561	0	1	GJAF	
Brc1ccnc2nc(-c3c(-n4cccc4)sc4c3CCC4)[nH]c12	587032412	KAJVEHIJUUCKQD-UHFFFAOYSA-N	385.290	4.728	0	1	GJAF	
CC(C)Oc1cc2nc(C(F)(F)c3ccccn3)[nH]c2cc1Br	587089263	NPNSJYUVUYXMHP-UHFFFAOYSA-N	382.208	4.648	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)[C@@H](n1cncn1)C[C@H](C)C4)-c1ccccc1C2=O	587096185	FEXOTGAPOAWOIE-YJYMSZOUSA-N	380.451	4.518	0	1	GJAF	
Fc1ccc(-c2cn3c(Cc4nc5c(Cl)ccnc5[nH]4)csc3n2)cc1	587165765	CVIDMHSRUJGYTB-UHFFFAOYSA-N	383.839	4.717	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(Br)c(Cl)c1)[C@@H](C2)C3=O	587411073	BLPULWGIJUCKCB-APPDUMDISA-N	379.637	4.600	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C(=O)c1ccc(C)cc1)(c1ccc(C)cc1)[C@@H](C2)C3=O	587443609	BDCJIPMFWCWWMJ-HFZDXXHNSA-N	398.458	4.838	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)(C(OCC)OCC)CC2=O	587484742	VAPLRYIYDWRWAA-HSZRJFAPSA-N	384.472	4.605	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(N)cc1)(c1cccs1)CC2=O	587495059	OUVCGWFYNKJLGH-QFIPXVFZSA-N	379.481	4.897	0	1	GJAF	
Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1C[C@H]1CCCO1	587512249	MNLAROXWIVDNQZ-JPYJTQIMSA-N	379.500	4.869	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@H]21	587518560	LDAPZKPBSQBNLP-SWWFSWNPSA-N	397.515	4.689	0	1	GJAF	
Cc1ccc(C)c([C@@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587528574	CCOKLMUITXYQJK-XMMPIXPASA-N	378.468	4.908	0	1	GJAF	
Cc1cccc2c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn(C)c12	587578829	RXHCVTZJKMCKJF-YKSBVNFPSA-N	385.419	4.895	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccn1)C1CCCC1	587587160	LIHOLCWRYWYIJF-URXFXBBRSA-N	387.435	4.835	0	1	GJAF	
Cc1ccc([C@@H]2C[C@H]2C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1	587660028	MOZBARJRAGTWOF-FCHUYYIVSA-N	398.437	4.955	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC=CC=C2Br)N1	587678425	CCRTTXULPCGVDS-MGPLVRAMSA-N	399.101	4.723	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(F)cnc2Cl)N1	587736917	XGOWJCZGUCSTSV-ZKANADHPSA-N	387.655	4.573	0	1	GJAF	
CCN(CC)c1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)o1	587739883	HMTMMVLEMVZSSY-VOJFVSQTSA-N	381.289	4.651	0	1	GJAF	
Cc1cc(C)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587770113	PDRIQNUGVMSZTI-CWTRNNRKSA-N	377.301	4.706	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cncnc3)cc2)N1	587778170	KWBTXTODQYDPOZ-FKIZINRSSA-N	398.279	4.669	0	1	GJAF	
CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587802783	UVSATVFXDOUCQS-WYRIXSBYSA-N	394.284	4.619	0	1	GJAF	
COc1c(C)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C	587808160	PJKCINIRPGOZHI-XIKOKIGWSA-N	378.285	4.837	0	1	GJAF	
COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1C	587811393	ZWOIYXFXZOGEJK-GIGQVBGESA-N	378.285	4.837	0	1	GJAF	
Cc1cc(C)cc(C(=O)[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587814133	GEWIMSPCLKDPAB-XIKOKIGWSA-N	376.269	4.663	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1nc(C)c(CC)c(O)n1	587860592	YMGOPLIFZPUYFP-UHFFFAOYSA-N	393.274	4.611	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc2c(s1)CC[C@H](C)C2	587872914	SPELUJFDLXVINE-ZDUSSCGKSA-N	384.476	4.963	0	1	GJAF	
COc1ccc2c(c1OC)[C@](c1ccccc1C)(C(F)(F)F)N(C)[C@@H](C)C2	962620308	FWWPWCNGTICRLE-VBKZILBWSA-N	379.422	4.695	0	1	GJAF	
Cc1nc(-c2ccccn2)sc1[C@@]1(C)c2ccc(F)cc2C[C@H]2CCCN21	963098714	GXFILXHMMUFDRH-VGOFRKELSA-N	379.504	4.937	0	1	GJAF	
Cc1ncc2nccn2c1-c1cc(F)c(Oc2nccc3occc23)c(F)c1	1857560679	IVOJONHUTRPKEU-UHFFFAOYSA-N	378.338	4.916	0	1	GJAF	
COc1ccccc1-c1ccc(C(=O)NCCc2c(C)[nH]c3ccccc23)cn1	1857591829	SRNCUSXKASLABX-UHFFFAOYSA-N	385.467	4.519	0	1	GJAF	
CC1=CC[C@@H]2[C@H](CC[C@H](O)C2(C)C)[C@]1(C)COc1ccc2ccc(=O)oc2c1	2356391161	SFOGGSRHTFZOTM-RLIDHQHUSA-N	382.500	4.941	0	1	GJAF	
O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1	203475169	DQWFQLQAYPQFTC-PKOBYXMFSA-N	394.906	4.661	0	3	GJAF	
C[C@@H]1CCCCN1C(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12	2937938	PZPVSDAOSDDFQY-OAHLLOKOSA-N	380.875	4.659	0	1	GJAF	
C[C@H](CN1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1	13475620	VCCBCXVFGHTDQN-MQVPCNEGSA-N	379.544	4.912	0	1	GJAF	
COc1ccc(Cl)c2c1CC[C@H](CN1CCC(c3ccccc3)CC1)C2=O	39212497	JGNFBFGQUOVTFK-GOSISDBHSA-N	383.919	4.973	0	1	GJAF	
O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(Cl)nc3)cc(O)c12	53296589	DJPYQBQSEJWOGU-UHFFFAOYSA-N	379.799	4.793	0	1	GJAF	
COC(=O)N1C(/C=C\c2ccc3c(c2)OCO3)=Cc2ccccc2[C@@H]1CC(C)=O	73096319	ROEHQZPCHKHHIC-XOYLTFLUSA-N	391.423	4.572	0	1	GJAF	
O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4ccc(O)cc4)c3)cccc12	101172024	LFVJSQFZNFWOIW-UHFFFAOYSA-N	399.446	4.669	0	1	GJAF	
Cc1cc(Cc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccc1Br	586975407	CDPLVINJAGKNPJ-UHFFFAOYSA-N	381.176	4.546	0	1	GJAF	
Cc1cc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2cc1F	586997004	AFJRAJPKZXKNGR-IHWYPQMZSA-N	375.197	4.672	0	1	GJAF	
COc1cccc(-c2cc(F)cc(-c3nc4cc(C(=O)O)c(F)cc4[nH]3)c2)c1	587160039	DCSNQUDKLIYBQK-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
Fc1c(F)c(F)c2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2c1F	587232227	PEODTKGZOAHHLW-UHFFFAOYSA-N	375.325	4.669	0	1	GJAF	
Cc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1N	587335645	LXQDBPNFSXKARP-JTHBVZDNSA-N	377.415	4.696	0	1	GJAF	
C[C@]1(c2cc(N)ccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337036	URNLRLAWPVSHDW-IFMALSPDSA-N	381.378	4.527	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3ncccc32)[C@H]1c1ccc(F)cc1	587351177	YWKAGQKQGLFKML-JTHBVZDNSA-N	375.399	4.517	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3c1cnn3-c1cccc(C)c1C)O2	587390042	FLCCFTZXQOFGTJ-DEOSSOPVSA-N	387.483	4.577	0	1	GJAF	
COc1cc(-c2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)ccc1C=O	587401843	ZABVMSYNYQFWCI-QHCPKHFHSA-N	387.435	4.772	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cnn(-c3ccccc3Cl)c1)CC2=O	587460869	HFMGHSQBFPAMGA-FQEVSTJZSA-N	382.847	4.890	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C)cc1)(c1occc1N)CC2=O	587473614	YSGNHMHOVDLJQE-HSZRJFAPSA-N	377.440	4.737	0	1	GJAF	
COC(=O)CC[C@@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587505934	QWHQICAJXUBJKA-QHCPKHFHSA-N	382.431	4.518	0	1	GJAF	
COc1cccc([C@]2(c3cccnc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587514125	GPORVSZMDHGMKX-VWLOTQADSA-N	385.463	4.878	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@H]([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C1	587515891	XBJDQDFEMILKPR-BXKMTCNYSA-N	399.531	4.936	0	1	GJAF	
CC(C)OC(=O)COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587524462	RDFNXNHPVIUCLB-QFIPXVFZSA-N	394.467	4.602	0	1	GJAF	
CCOC(=O)[C@@H](Cc1ccccc1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587527130	WFNXDJJPLWDDMR-BWKNWUBXSA-N	392.495	4.711	0	1	GJAF	
CCCCO[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1(C)C	587602204	XGJAQOSUHYQXFX-SELNLUPBSA-N	382.456	4.708	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587803045	VQRCCELXUZSAQJ-BUXKBTBVSA-N	378.285	4.919	0	1	GJAF	
CC1(C)OC(=O)C[C@@H]1CC[C@@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1	962711881	QCQUXDGXBGDCMP-DMPWYTOCSA-N	391.552	4.526	0	1	GJAF	
Cc1ccc(CCC[C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1C	962992632	LVTFHWYVQNKIHS-ZWKOTPCHSA-N	393.861	4.898	0	1	GJAF	
CCOC(=O)[C@H](C)N[P@@](=O)(COC)Oc1c(C(C)C)cccc1C(C)C	1772570591	VBZDDQROOJHQGF-QWXGXRTQSA-N	385.441	4.650	0	1	GJAF	
O=c1c2cc(O)ccc2nc(SCc2ccccc2)n1Cc1cccs1	1857563028	JWOPIGXYIFLRNT-UHFFFAOYSA-N	380.494	4.504	0	1	GJAF	
C=Cc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1	1857612221	ZNAZHESUGRNUOY-UHFFFAOYSA-N	376.437	4.939	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H](C)[C@@H](C)C2	1857760586	FUUOCDIXZBYQDA-DJEJFTSGSA-N	386.488	4.690	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1[C@H]1CCC[C@H](O)C1	1857767697	SJAJBAHCGJNBDA-ZEQRLZLVSA-N	396.575	4.895	0	1	GJAF	
CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)c1ccoc1	2356744071	AEVUURWLDCELOV-MSNJVRRCSA-N	378.468	4.869	0	1	GJAF	
C[C@@]1(C(=O)NCc2cccc3ccccc23)CCN1Cc1cc2ccccc2o1	61929600	DNYKHSGVRKSPRU-VWLOTQADSA-N	384.479	4.867	0	3	GJAF	
CCCCCCN(C)c1ccc2[nH]c(=O)c(CSCc3ccccc3)nc2n1	2499595	SZDFOYJGDSGVHZ-UHFFFAOYSA-N	396.560	4.768	0	1	GJAF	
Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3)sc2n1	2924565	HDADCYAPBORFEQ-UHFFFAOYSA-N	398.507	4.936	0	1	GJAF	
COc1ccccc1[C@@H]1CN(Cc2c(C)nn(C)c2Cl)Cc2ccccc2O1	11971018	IDJNTUITEYHICQ-NRFANRHFSA-N	397.906	4.526	0	1	GJAF	
C[C@H]1CCCN(C(=O)Cc2csc3ccc(Cl)cc23)[C@H]1CN1CCCC1	29042994	RTSBDLLACWIQIP-KXBFYZLASA-N	390.980	4.820	0	1	GJAF	
CCCCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O	29059421	AYSWHCWHSFNFHB-UHFFFAOYSA-N	392.407	4.633	0	1	GJAF	
COC(=O)c1ccc(N2C(=O)c3ccccc3N[C@H]2[C@@H](C)c2ccccc2)cc1	40897744	XXBZVNPPIUPMNT-KSFYIVLOSA-N	386.451	4.675	0	1	GJAF	
Clc1ccc(-c2nnc3sc(CCc4ccccc4)nn23)c(Cl)c1	40974782	DFCKHQPHQUEHMH-UHFFFAOYSA-N	375.284	4.945	0	1	GJAF	
COc1ccc(CNc2ccnc(-n3cnc4cc(C)c(C)cc43)n2)cc1Cl	45167277	WNJAUERRSPQHHY-UHFFFAOYSA-N	393.878	4.706	0	1	GJAF	
Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(CCC(=O)O)cc23)cc1	66099006	DHXIHKPZWMYEQC-UHFFFAOYSA-N	376.500	4.885	0	1	GJAF	
Cc1ccc(-n2ncc(Cl)c(Oc3ccc(OC(F)(F)F)cc3)c2=O)cc1	66123783	RUOGXYMDRVZUKG-UHFFFAOYSA-N	396.752	4.885	0	1	GJAF	
Cc1nc(-c2cnc(NC[C@H]3CCCO3)nc2-c2ccc(F)cc2)sc1C	82164439	INUPHFKAUQQWIK-MRXNPFEDSA-N	384.480	4.614	0	1	GJAF	
CCc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NCC(C)C)n2)cc1	82191862	GBCHNRMZSDDHHH-KRWDZBQOSA-N	391.606	4.678	0	1	GJAF	
CN1CCN(C(=O)[C@@H](Cc2ccccc2)c2ccccc2)[C@@H](c2ccccc2)C1	95555735	JREUVLWRFWPBLC-LOSJGSFVSA-N	384.523	4.528	0	1	GJAF	
Cc1csc(-c2nc(C3CCNCC3)[nH]c2-c2ccc3ncsc3c2)n1	95563051	DIGYLDIVDNYRCM-UHFFFAOYSA-N	381.530	4.585	0	1	GJAF	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2ccsc2)C2=C(O)CCCC2=N1	103939661	UEXXPZNTPBBQNV-IBGZPJMESA-N	379.485	4.898	0	1	GJAF	
CN1CC[C@@]2(C)C(=CC1=O)[C@@H]1C[C@H]1[C@H]1C3=CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]12	148069259	ADQIUBZAHUPKFB-KLDIFOETSA-N	386.539	4.882	0	1	GJAF	
Fc1cc(Br)cc2nc(Cc3csc(-c4ccco4)n3)[nH]c12	587017861	PWOGKTSRGZNZAI-UHFFFAOYSA-N	378.226	4.772	0	1	GJAF	
Clc1cccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c12	587018773	OSDZFKQNQCHUGS-UHFFFAOYSA-N	383.860	4.702	0	1	GJAF	
Fc1cnc(Br)c2nc(-c3ccc(-c4nccs4)cc3)[nH]c12	587023552	LTPLPGPPXKAXMS-UHFFFAOYSA-N	375.226	4.650	0	1	GJAF	
O=S(=O)(c1ccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c2c1)C(F)(F)F	587112998	NDVMWZYGHYZOQQ-UHFFFAOYSA-N	394.296	4.542	0	1	GJAF	
FC(F)(F)c1nc2ccc(-c3nc4cccc(Br)c4[nH]3)cc2[nH]1	587120632	QZBZDBHUSYKTNP-UHFFFAOYSA-N	381.155	4.888	0	1	GJAF	
Clc1cc(I)cc(-c2nc3c(Cl)ccnc3[nH]2)c1	587182070	DHCNFOJTELTTJS-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
COc1ccc(F)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587333591	KUKGNCCYTAXPEE-GGAORHGYSA-N	396.389	4.953	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(OC(F)F)cc1OC(F)F)O2	587381244	DMRZKAIYQGVIML-IBGZPJMESA-N	399.340	4.661	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccc(F)c(F)c1)(c1ccccc1)O2	587384992	KUQNHMOZGOKCOX-QHCPKHFHSA-N	379.406	4.959	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccc(OCc4ccc(F)cc4)c1)[C@@H](C2)C3=O	587427491	IEIORMFIPYJGSG-GBXCKJPGSA-N	390.410	4.902	0	1	GJAF	
CCCCc1nc2cccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2o1	587435683	IIRFYXOZQCGOFT-WAIKUNEKSA-N	377.440	4.842	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC(F)(F)F)cc1)CC2=O	587459698	FMOVTPFYZYOTDT-GOSISDBHSA-N	380.362	4.992	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1c(F)c(F)cc(F)c1F	587657899	DHENQLRGLGTIIZ-UHFFFAOYSA-N	388.295	4.748	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cc(Cl)ccc32)N1	587703279	XRJXTCFIHIQRKF-MLCYQJTMSA-N	380.688	4.966	0	1	GJAF	
COc1c(F)cccc1CC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587716077	DIICEUDDCUKDJM-BBATYDOGSA-N	396.275	4.944	0	1	GJAF	
COc1ccc(CC[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F	587726370	WVZQWQGQPCFSAF-MEDUHNTESA-N	396.275	4.944	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(-c3ccccc3)[nH]n2)N1	587791161	FPKZXXLNMBSKJV-WLRWDXFRSA-N	386.268	4.602	0	1	GJAF	
Cc1nc2scc(C)n2c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587853547	ACPYCNPYUIESEU-VXJOIVPMSA-N	394.313	4.538	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nncc(-c2ccc(C)c(C)c2)n1	587871269	DXHNESOWSVLPQJ-UHFFFAOYSA-N	389.434	4.546	0	1	GJAF	
CCOC(=O)c1ccc2nc([C@H](c3ccccc3)c3ccc(OC)cc3)[nH]c2c1	587938534	WXYZJXWTHZQSKN-JOCHJYFZSA-N	386.451	4.928	0	1	GJAF	
CCCCc1ccc(S(=O)(=O)N2CCCC(c3ccc(CC)cc3)=N2)cc1	13557106	PCFDOMDKMILPIA-UHFFFAOYSA-N	384.545	4.780	0	1	GJAF	
COc1cc(O)c2c3c1-c1c(O)cccc1[C@@H]1Oc4ccccc4[C@H](CC2=O)[C@H]31	14617072	ZVFNSNHXUYAPTP-QTEZRDCISA-N	386.403	4.674	0	1	GJAF	biogenic
CCOc1ccc2ccccc2c1C(=O)N1CCC2(CC1)OCc1ccccc12	142397288	ZQZPVTVYWWAKON-UHFFFAOYSA-N	387.479	4.900	0	1	GJAF	
c1ccc(-c2csc3ncnc(N4CCC(CNCC5CC5)CC4)c23)cc1	146336984	VNHYQFGSZWHGFW-UHFFFAOYSA-N	378.545	4.574	0	1	GJAF	
C[C@@H]1[C@H]2Cc3ccc(OC(=O)C4CCC4)cc3[C@@]1(c1ccccc1)CCN2C	169320373	NCMRGQYZRNEGIF-HGMMTPDKSA-N	375.512	4.575	0	1	GJAF	
Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c2ccccc12	473171629	TYRNWWPPNWABJI-UHFFFAOYSA-N	396.402	4.794	0	1	GJAF	
COc1cc2nc(-c3sc4cc(Br)ccc4c3N)[nH]c2cc1F	587031458	NVOBKHFOJIIZII-UHFFFAOYSA-N	392.253	4.937	0	1	GJAF	
O=C1CSc2ccc(-c3nc4ccc(OCc5ccccc5)cc4[nH]3)cc2N1	587042716	DYSIMOKNRNJQCH-UHFFFAOYSA-N	387.464	4.853	0	1	GJAF	
COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cc(F)c(F)c(F)c2[nH]1	587044986	YTGBPPFHKPNWIH-UHFFFAOYSA-N	377.149	4.971	0	1	GJAF	
COc1ccccc1NC(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587103417	GNZPAXGQBWVMMS-UHFFFAOYSA-N	394.430	4.636	0	1	GJAF	
O=C(/C=C/c1nc2cccc(OCc3ccccc3)c2[nH]1)Nc1ccc(F)cc1	587167105	MKZPVSXWOPQOJC-BUHFOSPRSA-N	387.414	4.933	0	1	GJAF	
Cc1cccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12	587170394	PRXAPLDZCLTIAA-UHFFFAOYSA-N	387.461	4.540	0	1	GJAF	
CSc1ccc2nc(-c3cccc(C(=N)NC(=O)OC(C)(C)C)c3)[nH]c2c1	587203960	RSAZSRWZFJLQFF-UHFFFAOYSA-N	382.489	4.802	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](c1nc2c(F)c(F)c(F)c(F)c2[nH]1)C1CCCC1	587224929	INWPGQGGIFLZFZ-ZDUSSCGKSA-N	387.377	4.875	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(N4CCC(C)CC4)cc1)[C@@H](C2)C3=O	587435039	CVDKGPVISWZYFJ-RDPSFJRHSA-N	377.484	4.594	0	1	GJAF	
Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1C[C@H]1CCCO1	587512251	MNLAROXWIVDNQZ-WZONZLPQSA-N	379.500	4.869	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1coc(-c2ccccc2)n1	587586581	KTCXAROJWNZUTD-KNQAVFIVSA-N	385.375	4.750	0	1	GJAF	
COc1ccc([C@H](C)[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587599367	FPZZRFJRZVMIOZ-IUZBSBKLSA-N	376.408	4.535	0	1	GJAF	
O=C(c1ccco1)c1c(C(F)(F)F)[nH]c2c1c(Br)cc1n[nH]cc12	587621312	AJLNGJNYSSDYQX-UHFFFAOYSA-N	398.138	4.650	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(C)(C)Br)N1	587669600	FLDSCWKQZPUFNG-CLAHSXSESA-N	379.111	4.511	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(Br)c2)N1	587684958	WXHHRYUPANARGT-JDNHERCYSA-N	399.101	4.974	0	1	GJAF	
Cc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(F)c1F	587715434	CQOWNUVTEGCYMI-MGNBDDOMSA-N	384.239	4.973	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc(F)ccc1C[C@H]2C	587733925	PEMWMVWAJFFAEV-XCJKDKRRSA-N	378.260	4.697	0	1	GJAF	
Fc1ccc(F)c([C@@]2(c3ccccn3)c3c(F)cccc3C[C@H]3CCCN32)c1	963092058	JUENDPDVQWRHCU-UZUQRXQVSA-N	380.413	4.811	0	1	GJAF	
Cc1cccc([C@]2(c3ccnc(C)c3)NCC(C)(C)c3ccc4c(c32)OCO4)c1	963391087	PPUSDDRJIRUANF-RUZDIDTESA-N	386.495	4.600	0	1	GJAF	
CCCc1nc2c(O)cccc2n1Cc1ccc(-c2ccccc2C(N)=O)cc1	1857620830	OHGRTJKXNXJBDF-UHFFFAOYSA-N	385.467	4.509	0	1	GJAF	
CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]56CCC7(CCCC7)[C@@H]5C=CC[C@@](C4)([C@]12O)[C@@]36C	2356321851	ZJEMKRWYRTVJBG-AITBTEAUSA-N	396.571	4.674	0	1	GJAF	
CC1(C)CCC[C@]2(C)C3=C(COC3=O)C[C@@H](OC(=O)C=Cc3ccccc3)[C@H]12	2356433312	GYIRVKUSWUIOGZ-MEKIYTOJSA-N	380.484	4.701	0	1	GJAF	
CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H](C(C)=O)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C	2356481819	ATAITAIVBBHZKI-RVXODCDOSA-N	387.608	4.573	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NCCOc1ccccc1	4215296	JBNCHJYHUWPSPG-DHIUTWEWSA-N	394.515	4.896	0	1	GJAF	
Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2Cc1ccc(F)cc1Cl	6917815	SHDCJUWINSXDJN-UHFFFAOYSA-N	381.838	4.551	0	1	GJAF	
COc1ccc2c(c1)Cc1c-2nc(N)c(CN)c1-c1ccc(Cl)cc1Cl	27208769	XNGOSJUSUIVEEF-UHFFFAOYSA-N	386.282	4.676	0	1	GJAF	
O=C(O)CC/C=C\C[C@H]1CO[C@@H](c2ccccc2Cl)O[C@@H]1c1cccnc1	27748832	QRGOVGVWZVSDMN-PNWAVUQYSA-N	387.863	4.949	0	1	GJAF	
COCOc1ccc([C@H]2CC(=O)c3ccc(OC)cc3O2)cc1CC=C(C)C	28653752	XIKWULINJBHHRA-JOCHJYFZSA-N	382.456	4.893	0	1	GJAF	
FC(F)(F)Oc1ccc(C2=N[C@H](c3cccc(Cl)c3)CN2)cc1Cl	28948579	YSVGUVAAWFHBTN-ZDUSSCGKSA-N	375.177	4.983	0	1	GJAF	
CCc1ccc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2Cl)cn1	40957555	PZQFSAKJIPMDST-UHFFFAOYSA-N	395.938	4.886	0	1	GJAF	
NC(=O)c1c(F)ccc(OCc2nc3c(-c4ccccc4)cccc3s2)c1F	49114561	MIVWIAXIDYNCQF-UHFFFAOYSA-N	396.418	4.919	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)NCC2CCCCC2)c(-c2cccc(C)c2)n1	82145302	OMUQNHYZIILRBT-KRWDZBQOSA-N	380.536	4.973	0	1	GJAF	
Cc1c(C(=O)NCc2ccccc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12	84705288	MACYIYPHBAPNGB-UHFFFAOYSA-N	384.483	4.758	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1	95586339	FSHWAYWSRSSJNF-HNNXBMFYSA-N	383.455	4.633	0	1	GJAF	
C[C@H]1CC[C@H](Nc2ccc3ncc(-c4cnc(Nc5ccccc5)nc4)n3n2)CC1	299869997	HBJYEPYDLHTYCE-RUCARUNLSA-N	399.502	4.921	0	1	GJAF	in-vivo
COC(=O)c1ccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1	587150929	VAWVNGXAYZEJMW-HXUWFJFHSA-N	375.403	4.690	0	1	GJAF	
O=C(/C=C\c1nc2cc(Cl)cc(Br)c2[nH]1)Nc1ccc(F)cc1	587166488	DFIYINWSBFDGFR-WAYWQWQTSA-N	394.631	4.770	0	1	GJAF	
C[C@]1(c2ccc3nc[nH]c3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587347081	OEKKSHQBDJXWQT-FYYLOGMGSA-N	388.398	4.682	0	1	GJAF	
C[C@]1(c2cccc(C(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587355448	UXRGMYUXZMNGBZ-NFBKMPQASA-N	392.382	4.504	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccs1)([C@H]1O[C@@H]1c1ccccc1)O2	587414706	VBVGVTPCBZTTOU-HJNYFJLDSA-N	377.465	4.640	0	1	GJAF	
O=C1C[C@@H](c2cc(Br)cc3c2OCC3)Oc2c1ccc1c2CCCC1	587497844	MTNCRDLHARXBSR-IBGZPJMESA-N	399.284	4.969	0	1	GJAF	
O=C1C[C@]2(CCN(Cc3ccccc3)CC2(F)F)Oc2c1ccc1c2CCCC1	587509037	VZGUYLNRBQNKPS-QHCPKHFHSA-N	397.465	4.811	0	1	GJAF	
COC(=O)c1cccc2c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c12	587523101	GXRYWVXHABBQHD-FQEVSTJZSA-N	375.424	4.540	0	1	GJAF	
COC(=O)c1cccc2[nH]cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c12	587526930	SALXLMKLPZELSX-FQEVSTJZSA-N	375.424	4.540	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccnc(Cl)c1Cl	587551086	CUPCXCQSBVLDHR-KSSFIOAISA-N	388.206	4.797	0	1	GJAF	
Cc1cnc(Cl)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587552288	PTJRJLSMGKPCOI-UWJYYQICSA-N	381.815	4.626	0	1	GJAF	
Cc1ccc(-n2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)cc1	587579336	DJBZSEMZOASKSY-ZJSXRUAMSA-N	398.418	4.589	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(C(F)(F)F)N1	587709949	OZVFICDNQJLFQY-MGPLVRAMSA-N	388.202	4.928	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc([C@@H](C)N(C)C)cc2)N1	587743102	VFIGQBPAANUQJZ-VFGMZZLHSA-N	391.328	4.834	0	1	GJAF	
CCN(c1ccc(-c2csc(-c3ccc(C)c(C)c3)n2)cc1)S(C)(=O)=O	587922561	DYCLJTQCVBXTIX-UHFFFAOYSA-N	386.542	4.880	0	1	GJAF	
COc1cccc([C@H](C)Cc2nc3c(Br)cnc(Cl)c3[nH]2)c1	587930095	GVLIKMMMLNSBMY-SECBINFHSA-N	380.673	4.729	0	1	GJAF	
COc1cc(O)cc(-c2cccc(-c3nc4cc(Br)ncc4[nH]3)c2)c1	587932140	NUHYSGYNONOUAX-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
COc1cc2c(cc1OC)[C@@](CC1CCCCC1)(c1ncco1)N(C)[C@@H](C)C2	962624033	CUNYVKWUZXBUIN-HJPURHCSSA-N	384.520	4.782	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CCCC(=O)O)(c2ccccc2OC)N1	962956931	ZBQVCKNRBGDPDM-VOIUYBSRSA-N	392.499	4.599	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@H]2c1ccc(OC(F)F)c(OC(F)F)c1	963025752	OVRZQPLBLGPEKT-AWEZNQCLSA-N	375.387	4.803	0	1	GJAF	
C[C@H]1CCCCN1C(=S)SCc1ccc(C(=O)Nc2ccccc2N)cc1	1857773938	MHCLPLTUZGAADG-HNNXBMFYSA-N	399.585	4.914	0	1	GJAF	
COc1c2ccoc2c(OCC=C(C)CC=CC(C)(C)O)c2oc(=O)ccc12	2356418311	FNVIBSMXNBQKGD-UHFFFAOYSA-N	384.428	4.590	0	1	GJAF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=CC=C(C5=CC(=O)OC5)[C@]4(C)CC[C@@H]32)C1	2356738040	SVPNYAGEEKDKCQ-DBHQNMABSA-N	396.527	4.900	0	1	GJAF	
COc1ccc(NC(=O)c2cc3cc4ccc(OC)cc4nc3s2)c(OC)c1	917169	UCDJOILSOCRMDN-UHFFFAOYSA-N	394.452	4.728	0	1	GJAF	
CC1(C)CCC[C@H]1CNC(=O)c1ccc(-c2noc(CCC(F)(F)F)n2)cc1	3964487	UPKVEJDPDNBYBH-HNNXBMFYSA-N	395.425	4.788	0	1	GJAF	
COc1ccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c(OC)c1	4265038	RAWGGWCJCVUCCV-UHFFFAOYSA-N	390.443	4.531	0	1	GJAF	
COc1ccc(C2=Nc3cc(F)ccc3NC(c3ccc(OC)cc3)=N2)cc1	6743554	XIQMAGGBCRJHOG-UHFFFAOYSA-N	375.403	4.794	0	1	GJAF	
CCCCOC(=O)CCc1ccc(Oc2cc(/C=C/C(=O)OC)ccc2O)cc1	13383423	ILICYNOMBXDZTR-UKTHLTGXSA-N	398.455	4.647	0	1	GJAF	biogenic,in-vitro
CCc1cc(=O)oc2c3c(c4c(c12)O[C@H](c1ccccc1)C=C4)O[C@H](C)CC3=O	29133339	DEKRZKLWMSFJPC-ACJLOTCBSA-N	388.419	4.856	0	1	GJAF	
NC(=S)N1CCc2c(OCCCCCOc3ccc(Cl)cc3)cccc21	43066863	UUSWQUKVAVMPKH-UHFFFAOYSA-N	390.936	4.574	0	1	GJAF	
COc1ccc(Sc2c(OC)cc(N[C@H](C)CCCN)c3ncccc23)cc1	169317158	RQJFYQAPIGLLHS-OAHLLOKOSA-N	397.544	4.943	0	1	GJAF	
COc1ccc2c(c1)[C@H](NC(=O)C(F)(F)F)[C@@H]1CCCC[C@@]21c1ccccc1	169354664	DQDOEWOKFVJWQZ-IRFCIJBXSA-N	389.417	4.905	0	1	GJAF	
CCN(CC)CCn1c(Cc2ccc(Br)cc2)nc2ccccc21	299828101	HCOZTRUKGWXYDY-UHFFFAOYSA-N	386.337	4.731	0	1	GJAF	
COc1ccc(N[N+](=O)c2ccccc2[N+](=O)Nc2ccc(OC)cc2)cc1	377814228	ADPZIMDHQQPICE-UHFFFAOYSA-N	380.404	4.579	0	1	GJAF	
OCc1ccccc1-c1cccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1	586895402	ZIOMIOKBBODIJJ-UHFFFAOYSA-N	380.350	4.711	0	1	GJAF	
Oc1c(Br)ccc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc12	587072306	XWDXAVJJFWPGOG-UHFFFAOYSA-N	389.640	4.742	0	1	GJAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Cl)c(F)cc2[nH]1	587111414	CCGWHTKPKRLQCP-QGZVFWFLSA-N	399.775	4.774	0	1	GJAF	
O=C(N[C@H](c1ccccc1)c1nc2cc(Cl)nc(Cl)c2[nH]1)c1ccccc1	587222181	YTNZCVLHCPNOHT-MRXNPFEDSA-N	397.265	4.784	0	1	GJAF	
CCOC(=O)[C@H]1Cc2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c2C1	587363352	RINASUFGMOITAH-OAHLLOKOSA-N	387.435	4.935	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1nc3ccccc3cc1C(=O)c1ccco1)O2	587395898	VVKRHKAFTIPCRH-NRFANRHFSA-N	398.418	4.656	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cnn(-c4ccc5ccccc5c4)c1)[C@@H](C2)C3=O	587429906	BRIUVTQLXGTKNY-RDPSFJRHSA-N	382.419	4.523	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CC)(Cc1ccc(OC)c(OC)c1)CC2=O	587485058	YHAHRXHXFFHECX-QHCPKHFHSA-N	384.472	4.719	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc3cccc(OC(C)=O)c3n1)CC2=O	587488767	JLBVYOLVMWCKOT-OAQYLSRUSA-N	391.423	4.525	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnc(C(F)(F)F)s1	587553554	FTIFISKNPIITNF-BBRMVZONSA-N	393.342	4.570	0	1	GJAF	
CCC(C)(C)c1ccc(OCc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1	587565393	GEFOPIFNLSIRIM-UHFFFAOYSA-N	393.531	4.662	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Cl)c(N)c2)N1	587692706	LMCIOYGRALMPLU-XYZCENFISA-N	383.692	4.622	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)nc3ccccn23)N1	587705253	LTOXFCLHRUZURT-RFAUZJTJSA-N	394.675	4.513	0	1	GJAF	
COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1	587787467	VXLSCNWECAZPPW-VQTJNVASSA-N	396.446	4.737	0	1	GJAF	
CCCCCOc1cc2nc(C[C@H](C)CCC(=O)O)[nH]c2cc1Br	587961282	RDGRRYMVLJWZHX-GFCCVEGCSA-N	397.313	4.938	0	1	GJAF	
C[C@@]1(COc2ccc(F)c(F)c2)NC2(CC2)Cc2ccc(Br)cc21	961617709	VNKALPFGWORYAR-SFHVURJKSA-N	394.259	4.700	0	1	GJAF	
CC(C)c1ccc(C(=O)C[C@@]2(C(F)(F)F)NCCc3ccc(O)cc32)cc1	963350720	CWVIIFUXKMOWOI-HXUWFJFHSA-N	377.406	4.692	0	1	GJAF	
Cc1nc(Cc2cccc(C(F)(F)F)c2)sc1-c1ccc(C(N)=O)cc1	1772624183	XBIRGIYEUVPVPX-UHFFFAOYSA-N	376.403	4.827	0	1	GJAF	
CC(C)=CCCC(C)=CCOc1cc(O)c(C(=O)CO)c(O)c1CC=C(C)C	2356493224	LEVFGNHCINADKW-UHFFFAOYSA-N	388.504	4.853	0	1	GJAF	
CCC[C@H]1c2ccccc2[C@@H]1CCCCc1cc(O)cc(OS(=O)(=O)O)c1	2356807535	XVMWBMRETWHKGL-RTBURBONSA-N	390.501	4.968	0	1	GJAF	
O=C(NCc1ccccc1Cl)c1nc(C(F)(F)F)[nH]c1-c1ccccc1	72135975	INDGOTNZDKJTNW-UHFFFAOYSA-N	379.769	4.679	0	3	GJAF	
CCOc1cccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)NC(C)C)c1	774385	UDMPFBFOIVFBSB-UHFFFAOYSA-N	380.444	4.554	0	1	GJAF	
CCCCNC(=O)c1ccc2c(c1)[C@H](NCc1ccc(OC)cc1)CC(C)(C)O2	2488793	XAKRYDQRQVFDRS-OAQYLSRUSA-N	396.531	4.617	0	1	GJAF	
Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Cl)cc2C)cc1	6056233	PMPPKVVEXUFPOB-UHFFFAOYSA-N	386.908	4.577	0	1	GJAF	
COc1ccc(CSC2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1	26843668	ZJBANYOUDWJPMR-UHFFFAOYSA-N	378.449	4.674	0	1	GJAF	
CCCC1CCC(N2CCC(N3C(=O)N(CC)[C@@H]4CCCC[C@H]43)CC2)CC1	28765754	STTXXGCFIIYRPE-SLMMIHQXSA-N	375.601	4.878	0	1	GJAF	
CN(C)[C@@H]1CCc2ccccc2[C@H]1N(C)C(=O)Cc1ccc(Cl)c(Cl)c1	29546154	LWGDYNPEVBZCPF-TZIWHRDSSA-N	391.342	4.612	0	1	GJAF	
C[C@@H](COC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1	49112621	OCOMRHUAILYKAX-NBGIEHNGSA-N	391.555	4.932	0	1	GJAF	
c1ccc(CN2CCC(c3ncc(-c4cnc(-c5ccccc5)nc4)[nH]3)CC2)cc1	68204378	LLVKAXSXHZAKON-UHFFFAOYSA-N	395.510	4.913	0	1	GJAF	
CN(C)c1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1	71316887	HXDNLAHUQMGSAY-XTQVGHSUSA-N	381.589	4.831	0	1	GJAF	
Cc1ccsc1[C@@H](O)c1nnc(Nc2cc(C(F)(F)F)ccc2F)s1	82078178	PDRMDLFEGISFSU-LLVKDONJSA-N	389.399	4.891	0	1	GJAF	
Cc1cc(Cl)cc2c(=O)oc([C@@H]3CC(c4ccc(Cl)cc4)=NO3)nc12	84704556	DMHOMHOFJQDXAF-HNNXBMFYSA-N	375.211	4.669	0	1	GJAF	
c1ccc([C@@H](c2ccc(OCCN3CCOCC3)cc2)c2cccs2)cc1	206291884	RZCRCOSFBGFIMM-QHCPKHFHSA-N	379.525	4.639	0	1	GJAF	
Cc1ccc(-n2c(Sc3sc(N)nc3C)nc3ccc(C)cc3c2=O)cc1	299827510	GCECWJCEONXFDB-UHFFFAOYSA-N	394.525	4.501	0	1	GJAF	
CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1	586948612	PMXGVRJAUXOIOT-UHFFFAOYSA-N	384.288	4.687	0	1	GJAF	
Fc1cnc(Br)c2[nH]c(C3(Cc4ccc(Cl)cc4)CC3)nc12	587072979	BEIOBBOXIFPCIU-UHFFFAOYSA-N	380.648	4.787	0	1	GJAF	
CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cnccc4[nH]3)c(Cl)cc12	587077805	ABFCJZSCXMKNLC-LLVKDONJSA-N	383.835	4.810	0	1	GJAF	
O=C(O)c1ccc(F)c(-c2ccc(-c3nc4cccc(C(=O)O)c4[nH]3)c(F)c2)c1	587138709	RIOBYSLOOHHXAF-UHFFFAOYSA-N	394.333	4.572	0	1	GJAF	
COc1ccccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587352894	PLWHUKCAOZKKMZ-FYYLOGMGSA-N	378.399	4.814	0	1	GJAF	
C[C@@]1(c2ccccc2C=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356408	QJEYQBQBSFMDCR-GGAORHGYSA-N	376.383	4.618	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1sc3nc(C)c(C)c(C)c3c1N)O2	587412910	FAJLILIRSWFPFX-OAQYLSRUSA-N	381.501	4.575	0	1	GJAF	
C[C@@H](C[C@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3)C(=O)O	587507320	VVRMQQAUKIFMKQ-LFVRLGFBSA-N	382.431	4.676	0	1	GJAF	
COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(C(=O)O)oc12	587533583	RLCXIXGUUADYSR-LJQANCHMSA-N	392.407	4.725	0	1	GJAF	
Cc1cccc(C)c1OC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587594440	LLMSBDSZKCIAMX-YKSBVNFPSA-N	390.435	4.808	0	1	GJAF	
COc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2O)cc1Cl	587621405	DRDXGADWMMHPRF-UHFFFAOYSA-N	392.640	4.841	0	1	GJAF	
Cc1[nH]c2c(C(=O)O)cccc2c1C[C@@](F)(Cl)C(F)(F)Br	587637548	CKSDTQZRFXJYAP-LBPRGKRZSA-N	384.579	4.609	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3cc(Cl)ncc23)N1	587704864	KTCLLLGEOWUKJO-QPFGOUBPSA-N	394.675	4.742	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncccc2C(F)(F)F)N1	587714611	WEMCGLKJQNBNQJ-ANRSDYALSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccnc2C(F)(F)F)N1	587719902	MAUKLWFERBUWJE-CLAHSXSESA-N	389.190	4.626	0	1	GJAF	
CC[C@@H](C(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC)c1ccccc1	587867652	MBEQOWPVBGMKAL-OAHLLOKOSA-N	389.377	4.807	0	1	GJAF	
COc1ccc(C2(c3ccc(OC)cc3)NCCc3ccc(F)c(C)c32)cc1	962150304	YWYWUSWLGDZCKQ-UHFFFAOYSA-N	377.459	4.589	0	1	GJAF	
Oc1ccc2c(c1)CCc1ccccc1[C@]21c2ccc(F)cc2C[C@@H]2CCCN21	963104643	LYMYQCJTNBDBBZ-HFZDXXHNSA-N	385.482	4.942	0	1	GJAF	
Cc1ccc(C(=O)[C@@H](C)Oc2ccc([C@H]3NCCc4ccc(O)cc43)cc2)cc1	963341087	JXCPGVDQHQVALH-MZNJEOGPSA-N	387.479	4.586	0	1	GJAF	
C[C@@H](CC(=O)Nc1ccc2c(c1)c(=O)n(C)n2-c1cccs1)c1ccccc1	61903522	UKOGEUZAZQQVJQ-HNNXBMFYSA-N	391.496	4.523	0	3	GJAF	
O=C(Nc1ccccc1Cl)O[C@@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1	205707927	OAJUKUDXIHLMLW-BXTJHSDWSA-N	376.884	4.602	0	3	GJAF	
O=C1C[C@@H]([C@H](CC(=O)c2ccccc2)c2ccccc2)C(=O)c2ccccc2N1	1856902	VWBKGSBRCKPOCA-RTWAWAEBSA-N	383.447	4.885	0	1	GJAF	
COc1ccc(C2=C(c3ccc(OC)c(OC)c3)CN3CCC[C@]3(C)C2)cc1O	14824722	DZKVCQPRVZFUDF-XMMPIXPASA-N	395.499	4.587	0	1	GJAF	biogenic
Cc1nc2nc3c(c(N)c2c(-c2ccccc2)c1C(=O)OC(C)C)CCCC3	28968871	KHPNJTJAWHKVIL-UHFFFAOYSA-N	375.472	4.631	0	1	GJAF	
CCCCn1c(N(C)C2CCN(CCc3ccccc3)CC2)nc2ccccc21	29566733	VPSZDMJNQRXIFL-UHFFFAOYSA-N	390.575	4.980	0	1	GJAF	
O=C1NC(=O)c2c1c(-c1cccc(Cl)c1Cl)cc1[nH]c3ccc(O)cc3c21	34804158	NDHIKTIBSHPKAT-UHFFFAOYSA-N	397.217	4.884	0	1	GJAF	
O=C(O)C[C@@H]1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(CO)cccc21	36190340	XOXVIHCDCWSEJJ-HNNXBMFYSA-N	383.875	4.730	0	1	GJAF	
O=C(Nc1ncc(C(F)(F)F)o1)[C@@H]1c2ccccc2Oc2c(F)cccc21	38623494	YZKXRUFKGGBNGB-CQSZACIVSA-N	378.281	4.709	0	1	GJAF	
C[C@](O)(c1ccc(S(=O)(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F	64559030	LUUQOLRTSMOAEH-AWEZNQCLSA-N	399.217	4.596	0	1	GJAF	
CCOc1cccc(OCc2ccc(C(=O)Oc3cccc(OCC)c3)o2)c1	95755614	ADSSDAHEXRZJJJ-UHFFFAOYSA-N	382.412	4.875	0	1	GJAF	
CN1C(=O)C[C@@H](c2ccccc2F)[C@@H]1[C@@H](O)c1ccc(-c2ccccc2)cc1	96285187	NPQNGZGXFPODMJ-ZTCOLXNVSA-N	375.443	4.541	0	1	GJAF	
COc1cc([C@@H]2CC(=O)c3c(cc(C)c(Cl)c3C)O2)cc(OC)c1OC	96927848	ZKODVEDYUGHAFV-AWEZNQCLSA-N	376.836	4.689	0	1	GJAF	
CCc1c(Sc2cc(C)cc(C)c2)n(OCc2ccccc2)c(=S)[nH]c1=O	103186239	JTYGDRLANYQPQF-UHFFFAOYSA-N	398.553	4.865	0	1	GJAF	
COc1cc2sc(-c3c([C@H]4C[C@@H]4c4ccccc4)n[nH]c3N)nc2cc1F	114399622	NOWPDVBJSWLRTD-NEPJUHHUSA-N	380.448	4.687	0	1	GJAF	
CC1(C)c2cc(CNCC(F)(F)F)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21	114801344	AWLHSWDCRPQVBP-UHFFFAOYSA-N	397.400	4.562	0	1	GJAF	
O=C(Oc1c2occc2cc2ccc(=O)oc12)c1ccc(Br)cc1	238775557	ZCERAEJOYWFXTO-UHFFFAOYSA-N	385.169	4.521	0	1	GJAF	
O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(C3=COCC3)[nH]c12	586913945	WYZCJXRFQYSQAH-UHFFFAOYSA-N	391.324	4.734	0	1	GJAF	
NC(=O)c1ccc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c2c1	587015626	SUADFLHUUJFMAF-UHFFFAOYSA-N	389.267	4.759	0	1	GJAF	
Cc1ccc2c3c(cc(-c4ccc5oc(=N)[nH]c5c4)nc13)-c1ccccc1C2=O	587097950	MBMGXRQURWOHAP-UHFFFAOYSA-N	377.403	4.975	0	1	GJAF	
C[C@H](Oc1ccc(F)c(F)c1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1	587149349	GJJDGYCVIFHGGX-NSHDSACASA-N	380.398	4.813	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3cc(F)cc(Br)c3)nc2c1	587161036	KRSNTUVQHGHBGH-UHFFFAOYSA-N	383.604	4.572	0	1	GJAF	
C[C@@]1(c2c[nH]c3nccc-3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587345692	JTKKKRKEDXRGTO-REWPJTCUSA-N	388.398	4.634	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(Cl)ccc(Br)c1F)O2	587381902	MYAVBWVXBGCMKE-ZDUSSCGKSA-N	384.632	4.839	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C)Oc1cccc(C(F)(F)F)c1)O2	587383471	XIGGPYCRCDAHRD-BLVKFPJESA-N	379.378	4.787	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1-c1ccc(C(=O)O)c(F)c1)O2	587386230	UVISRCSATNUGTG-NRFANRHFSA-N	391.398	4.788	0	1	GJAF	
CCCc1ccc([C@@]2(CCCC(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1	587402918	BBXQFVZAMZBONZ-HSZRJFAPSA-N	381.472	4.645	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)c1ccccc1)(c1ccc(C)c(C)c1)O2	587405402	LCEMBRFMFCXPGT-RUZDIDTESA-N	385.463	4.938	0	1	GJAF	
C[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3	587516596	DJLIURXBQVIDOA-NPMXOYFQSA-N	385.504	4.689	0	1	GJAF	
O=C1C[C@](CCc2ccccc2)([C@H]2CCCNC2)Oc2c1ccc1c2CCCC1	587527085	SWXCAQRSAZTECB-HFZDXXHNSA-N	389.539	4.902	0	1	GJAF	
C[C@@]1(c2nccc3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589634	WGDIHEZTTWXYCU-HYBUGGRVSA-N	383.403	4.817	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(S)[nH]c2ccccc12	587613657	OPLVKHADSLXKMG-WIYYLYMNSA-N	389.432	4.865	0	1	GJAF	
CC[C@@H]1CCCCN1C(=O)c1c(C)[nH]c2c1c(Br)cc1n[nH]cc12	587623252	BIYGEKNZTPDVQC-LLVKDONJSA-N	389.297	4.520	0	1	GJAF	
CCN(CC)c1ccc(-c2nn(-c3ccccc3)c(=O)c3ccccc23)c(O)c1	587666000	WQLJAEONXSGYNM-UHFFFAOYSA-N	385.467	4.605	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2ccccc2)(C(F)F)N1	587722783	SVJNGVFYDGCHGV-ZMZPIMSZSA-N	384.239	4.826	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)c2ccccc2F)N1	587726819	LBFOTYOVPMNIIX-WYRIXSBYSA-N	394.259	4.750	0	1	GJAF	
Oc1ccc(OCc2ccccc2)cc1-c1nc2cc3c(cc2[nH]1)OCCCO3	587781648	BIKHENCBZGIBDV-UHFFFAOYSA-N	388.423	4.676	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C\N(C)C)(c2cccs2)N1	587848366	NUVSDGSTYZUPSY-NRULBQFISA-N	395.341	4.503	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2sc(Cl)nc2Cl)N1	587856703	YXIUTHXTWKZWGA-XUOSJQGZSA-N	396.112	4.975	0	1	GJAF	
COc1ccc(/C=C\Cc2nc3ccc(Br)c(F)c3[nH]2)c(OC)c1	587928459	DEKNRBMMTLFNNP-ARJAWSKDSA-N	391.240	4.738	0	1	GJAF	
COc1ccccc1NC(=O)CCCNC(=O)[C@H](C)c1ccc(CC(C)C)cc1	653753160	QUJMGSISPZGVFH-GOSISDBHSA-N	396.531	4.532	0	1	GJAF	
COc1ccc2c(c1)[C@@H](c1cnc(C)c(Br)c1)N(C(C)C)CC2	962085918	BZKHMLCVRVYDRD-LJQANCHMSA-N	375.310	4.517	0	1	GJAF	
COc1cccc([C@@H]2CC(=O)C[C@]3(C2)c2ccc(F)cc2C[C@@H]2CCCN23)c1	963099704	POJWYMIELPJJEA-LJFZDNNRSA-N	379.475	4.587	0	1	GJAF	
CN(C)Cc1cn(CCCCN2CCCCC2)c2ccc(Br)cc12	1857614407	LXNBYSGDVOCNCF-UHFFFAOYSA-N	392.385	4.732	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccc3c(=O)cc(-c4ccccc4)oc3c2)cc1	1911585806	SMNSFBKPMNNBQK-UHFFFAOYSA-N	391.448	4.569	0	1	GJAF	
CCOc1ccc(F)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Cl)cn2)c1Cl	3811140	APIVDBOZFLBVFN-CMPLNLGQSA-N	384.238	4.604	0	1	GJAF	
CCCCCCOC(=O)/C=C/[C@]1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1	5973043	ZCHNHMBJTXBRMA-QQKDIBHJSA-N	394.552	4.589	0	1	GJAF	
Cc1cnccc1-c1[nH]c(-c2ccc([S@@](C)=O)cc2)nc1-c1ccc(F)cc1	8536398	VAKYZYMJYLMPIA-NDEPHWFRSA-N	391.471	4.991	0	1	GJAF	
COc1ccc(CN[C@@H]2C=C[C@@H](c3c(C)nn(-c4ccc(F)cc4)c3C)C2)cc1	8636116	SWNYKHHQZYXUOH-TZIWHRDSSA-N	391.490	4.839	0	1	GJAF	biogenic
CC1(C)C[C@H](NC(=O)NCc2ccccc2)c2cc(Br)ccc2O1	13608299	ZSFAFBUNKYKVAS-INIZCTEOSA-N	389.293	4.551	0	1	GJAF	
Fc1ccc(CCN[C@@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1	26291693	WKLBFENBPOHLAL-RPBOFIJWSA-N	388.530	4.911	0	1	GJAF	
CCOC(=O)[C@@H]1Cc2c(sc3ccccc23)CN1C(=O)c1ccccc1Cl	26832528	RTXZCUGMPQMCFX-KRWDZBQOSA-N	399.899	4.685	0	1	GJAF	
Fc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCc2ccncc2)CC3)cc1	29484235	UZGUUMLQIBTEQO-UHFFFAOYSA-N	389.449	4.905	0	1	GJAF	
C[C@@H](O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1	49037168	VARRTAZUISVFHX-FYCOFBDGSA-N	382.456	4.882	0	1	GJAF	
CN(C)c1cc[n+](CCOc2ccc(-c3cc(=S)ss3)cc2)cc1	53243661	XCWJJHQTQFGSNX-UHFFFAOYSA-N	375.564	4.639	0	1	GJAF	
CN(CCc1cccs1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12	64502291	FLJOPKWYTQFNLE-UHFFFAOYSA-N	389.480	4.766	0	1	GJAF	
CCCOCC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(CC)CC	103255842	CCZAPBXWIBRHQX-UHFFFAOYSA-N	386.540	4.822	0	1	GJAF	
COc1cncc(C2=CC[C@H]3[C@@H]4CCC5=CC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)c1	169223529	XUFOJXNACCPVHD-JILANQSISA-N	392.543	4.772	0	1	GJAF	
Cc1ccc(C[S@](=O)Cc2ccc(C(=O)N[C@H]3CCC[C@H](C)[C@H]3C)o2)cc1	195237526	XLVUKCDHZGQRQW-XSHLRQFPSA-N	387.545	4.591	0	1	GJAF	
O[C@H]1C[C@@H](c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c2ccccc21	586904866	WBWMLMULFNTNQN-RISCZKNCSA-N	397.194	4.913	0	1	GJAF	
CC[C@H]1OCCC[C@@H]1c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1	586912436	ORISAHVOWMYWDM-FXAWDEMLSA-N	380.444	4.814	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(C)c(Br)cc2[nH]1	586916856	PAPDZVBPHYXBMK-XOBRGWDASA-N	399.288	4.850	0	1	GJAF	
c1cc(-c2ccsc2)cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1	587026603	GIIRZLNIIHSERO-UHFFFAOYSA-N	375.497	4.791	0	1	GJAF	
CCCCOc1cc2nc([C@H](C)n3cc(Cl)cn3)[nH]c2cc1Br	587081056	ZZHCSBKAHHXXAM-JTQLQIEISA-N	397.704	4.964	0	1	GJAF	
O=C(O)c1ccc(-c2cc(-c3nc4cc(Cl)cnc4[nH]3)ccc2F)cc1F	587138590	NQVOFNLAFUHRHQ-UHFFFAOYSA-N	385.757	4.922	0	1	GJAF	
C[C@@H]1CCCCN1C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587342580	FUDZWMBCLHDFFC-XFEVJDRUSA-N	383.463	4.523	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(OCCC(C)C)c1)[C@@H](C2)C3=O	587442563	QVSPWFGNIMSGCW-SBUREZEXSA-N	382.456	4.617	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@H](NC(=O)OC(C)(C)C)C1)CC2=O	587472191	YRIYYEZUGBHIFQ-JLCFBVMHSA-N	389.492	4.516	0	1	GJAF	
CCOc1ccc([C@]2(/C=C/N(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587513851	UTTITTOABIACFU-DACFSCGWSA-N	391.511	4.900	0	1	GJAF	
Cc1nn(C2CCCC2)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587581156	KHRHLHRVPIHRQK-REWPJTCUSA-N	390.439	4.715	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Cl)c(O)cc2F)N1	587712791	AHYOQYKGSYVWRF-HYORBCNSSA-N	388.639	4.710	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC	587805621	GRUPNPGLSNVGCP-WYRIXSBYSA-N	394.284	4.537	0	1	GJAF	
COc1cccc2c1CC[C@@]1(C2)N[C@H](C)Cc2ccc(F)c(Br)c21	587808050	NDQHKUIKOAAUCR-ODXCJYRJSA-N	390.296	4.515	0	1	GJAF	
CCOCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587811937	XZYZITVKJXMBGT-BLVKFPJESA-N	394.284	4.585	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2C2(CC(OCc3ccccc3)C2)N1	587812079	PHAQRDRVQGPFTI-CZTOGXCSSA-N	390.296	4.697	0	1	GJAF	
CC(=O)Sc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587845590	NSEWZFFCHGQGNT-XTZNXHDOSA-N	394.309	4.850	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(OC)c1	587858686	LWJJXUIQJQBADF-UHFFFAOYSA-N	391.254	4.953	0	1	GJAF	
COc1ccc(C[C@H](C)c2nc3ccc(F)c(Br)c3[nH]2)cc1OC	587926143	IXQRCHGKKOMLAQ-JTQLQIEISA-N	393.256	4.828	0	1	GJAF	
CCC[C@]1(c2ccc(F)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962637237	KTGAPJIJHSNPNW-BJKOFHAPSA-N	392.474	4.516	0	1	GJAF	
Cc1ccc(-n2cc(CN[C@@H](C)c3cnn(C)c3)c(-c3ccc(F)cc3)n2)cc1	12386667	YDHCCEYOSMVWFD-KRWDZBQOSA-N	389.478	4.571	0	3	GJAF	
CCCCCCC1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCc1ccccc1OC	4295255	QSGXBADPFQOXEJ-SFTDATJTSA-N	384.476	4.619	0	1	GJAF	
O=C(O)C[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1	13489432	IAMUMIBDQILHMZ-OAQYLSRUSA-N	390.483	4.764	0	1	GJAF	
COC(=O)c1cc(OC)c2cc(O)c3c(c2c1O)C=C[C@@](C)(CCC=C(C)C)O3	14815106	KOZKSXRTQNRWGJ-HSZRJFAPSA-N	398.455	4.957	0	1	GJAF	biogenic
CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cc(F)cc(F)c4)CC3)[C@@H]1C2	28708675	PSYQFAIYKNSFRR-YWZLYKJASA-N	389.490	4.543	0	1	GJAF	
CCN(CC)CCOc1ccc([C@@H](c2ccc(OC)cc2)c2cccnc2)cc1	28709309	UEOTUPOFMRKPAU-RUZDIDTESA-N	390.527	4.991	0	1	GJAF	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	36188619	VSFAEOLUWMPHBZ-GUCZTKFNSA-N	392.543	4.539	0	1	GJAF	
COc1cc2ncnc(-c3c[nH]c4ccc(Br)cc34)c2cc1OC	38267840	MWBJNWJINFGNLQ-UHFFFAOYSA-N	384.233	4.558	0	1	GJAF	in-vivo
N=C1S/C(=C\c2conc2-c2ccc(Cl)cc2)C(=O)N1c1nccs1	42888502	MJTOFBUGZQJNNO-KBEFMPHXSA-N	388.861	4.507	0	1	GJAF	
CC(=O)OC[C@@H]1[C@H]2[C@@H]3CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@@]12C	142661949	DUQGTHMKPLWCMC-XWINOTSYSA-N	390.564	4.996	0	1	GJAF	
CCn1cc(-c2cc(C(C)=O)c3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)cn1	144900838	NJXUFPSZGJMVBZ-FQEVSTJZSA-N	386.373	4.551	0	1	GJAF	
CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1	207607398	VYSGWFCGFKTGQC-WCWDXBQESA-N	375.468	4.804	0	1	GJAF	
CN(CCCCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1F	299853760	PMAJVHWIDLVZJM-UHFFFAOYSA-N	396.506	4.894	0	1	GJAF	
Cc1nc(-c2ccccc2)sc1Cc1nc2c(Br)ccnc2[nH]1	587011089	GKNQOJFFMSXQOO-UHFFFAOYSA-N	385.290	4.743	0	1	GJAF	
CCOc1cc(/C=C\c2nc3cc(C(=O)O)c(F)cc3[nH]2)ccc1OC(F)F	587129078	BOVHJMGVFITVRU-XQRVVYSFSA-N	392.333	4.571	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(C3CC(F)(c4cccc(F)c4)C3)nc2c1	587131342	GBZJENRWEXUKSQ-UHFFFAOYSA-N	376.790	4.884	0	1	GJAF	
CNc1cccc(-c2cccc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2)c1	587233100	IRKYXYHWAKCSJO-UHFFFAOYSA-N	398.510	4.771	0	1	GJAF	
Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cccc(F)c3[nH]2)c(O)c1	587241015	UZJZZSATRCLLRR-UHFFFAOYSA-N	375.403	4.564	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(-c3ccccc3)nn(C)c1C)CC2=O	587475272	KWPXCSYNUGMNSN-FQEVSTJZSA-N	376.456	4.760	0	1	GJAF	
O=C(O)c1ccc(-n2cccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587513000	QWIFTRYFJGOAGD-QFIPXVFZSA-N	387.435	4.761	0	1	GJAF	
CC(C)(C)OC(=O)N1CCCC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587513619	JVUATCVJRPLMPF-HSZRJFAPSA-N	385.504	4.690	0	1	GJAF	
C[C@H]1N(C(=O)OC(C)(C)C)CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587516172	ZFHZDDUGKIAEFI-CMJOXMDJSA-N	385.504	4.689	0	1	GJAF	
CCN(C)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587572120	NNYKJHVHPGAKRA-ZJSXRUAMSA-N	389.451	4.725	0	1	GJAF	
Cc1nccn1-c1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587576475	JEJYOLBEYFLXLX-QPPBQGQZSA-N	398.418	4.589	0	1	GJAF	
Cc1nccn1-c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587579521	UQJXPQXJJSVTLX-QPPBQGQZSA-N	398.418	4.589	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1-n1cccc1	587580816	ZLKILBVJZDVKEM-XUZZJYLKSA-N	383.403	4.886	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cc(F)cc(F)c32)N1	587738373	NTXDCVSSHSTZEG-LZVRBXCZSA-N	382.223	4.590	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3c2ccc(F)c3F)N1	587738632	PQCYSLZRXXKFOS-DYBLOJMWSA-N	382.223	4.590	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cc[nH]c2)N1	587790143	HSNSANJDVNHDRQ-RNODOKPDSA-N	385.280	4.742	0	1	GJAF	
COc1cc2c(cc1[C@H]1N[C@H](C)Cc3cc(Br)c(F)cc31)CCC2	587805424	DYOARJAVWYVWGR-GIPWTMENSA-N	390.296	4.709	0	1	GJAF	
COc1cccc(C2(c3nc4cc(-n5cccn5)c(F)cc4[nH]3)CCCC2)c1	587931270	NMWHIBMCDPTKLE-UHFFFAOYSA-N	376.435	4.756	0	1	GJAF	
O=C(O)c1cc(Br)cc2[nH]c(-c3ccc(OC4CCC4)cc3)nc12	587951510	NCHDGCNGYSXRMQ-UHFFFAOYSA-N	387.233	4.622	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](C)(c1cnc(-c3ccccc3)s1)N(C)[C@@H](C)C2	962642423	UNWNJKYWZQFWFC-NPMXOYFQSA-N	394.540	4.967	0	1	GJAF	
Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2nc(-c3ccccc3)sc12	1772648857	WBKJAHNQOMNMBF-UHFFFAOYSA-N	383.860	4.868	0	1	GJAF	
O=C(O)CCc1ccc(OCc2c(-c3ccccc3)noc2C(F)(F)F)cc1	1772648888	XTYPNHPQYWIBRH-UHFFFAOYSA-N	391.345	4.957	0	1	GJAF	
COc1cccc(Cn2cnc3sc(-c4cccc5[nH]ccc45)cc3c2=O)c1	1911575228	KWTDNXQTKUOXLE-UHFFFAOYSA-N	387.464	4.663	0	1	GJAF	
CC=C(C)[C@H](O)[C@@H](C)C=C(C)C=CC=CC=CC=C(C)C(=O)N[C@H](C)COC	2356574744	LVYNFVWIKWLONP-ZRBLBEILSA-N	387.564	4.662	0	1	GJAF	
O=C(c1ccc(Cl)cc1)[C@@H]1CCCN(Cc2cccn2-c2cccnc2)C1	12320623	IHVNNQFOGLRERZ-GOSISDBHSA-N	379.891	4.621	0	3	GJAF	
C[C@]12CC[C@@H]3c4cc(I)ccc4CC[C@H]3[C@@H]1CC[C@@H]2O	13606474	PCGVVMRRBITPKA-YFUQURRKSA-N	382.285	4.508	0	1	GJAF	
O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccc(F)cc1	13609207	OVJQMWSDPHLZBB-YRNVUSSQSA-N	394.185	4.937	0	1	GJAF	
CS[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1C(=O)O	13677458	GWLCCOWVBUEMSV-HNNXBMFYSA-N	384.284	4.604	0	1	GJAF	
c1cc(C[C@@H]2CCCCN2)cc(OCCCNc2nc3ccccc3s2)c1	26278590	AIQHRFSXISNZFH-SFHVURJKSA-N	381.545	4.862	0	1	GJAF	
Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CC[C@H](N)C5)cc4)s3)nc12	45190379	QFJSOSYOSVUPQX-SFHVURJKSA-N	388.540	4.800	0	1	GJAF	
Cc1c(C(=O)[C@H]2C[C@@H]2CN2CCC(N3CCCC3)CC2)sc2ccccc12	45301975	QSFXFCLLWBDBME-XLIONFOSSA-N	382.573	4.589	0	1	GJAF	
CCN(C(=O)c1ccccc1Cl)c1ccnc(N[C@@H](C)c2ccccc2)n1	49112564	ZTNZIHUCESLKBC-HNNXBMFYSA-N	380.879	4.970	0	1	GJAF	
CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccnc3C(=O)O)cc2)n1	49125073	PQISNHZUGIWXPU-UHFFFAOYSA-N	377.488	4.934	0	1	GJAF	
O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccccc1	68250837	MDJZLXVNWZQKAO-KRWDZBQOSA-N	393.796	4.961	0	1	GJAF	
COc1ccc(OC)c(NCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1	72184561	BVFLCRLIYUUUGD-UHFFFAOYSA-N	378.350	4.990	0	1	GJAF	
CCOC(=O)c1cnn2c(NC3CCCCC3)c(-c3ccc(Cl)cc3)[nH]c12	73160419	VPTUHQTYSHDYNX-UHFFFAOYSA-N	386.883	4.904	0	1	GJAF	
c1cc(-c2ccc(CSc3ncnc4ccccc34)cc2)cc(-c2nnn[nH]2)c1	95602844	VMSAWTXZWWJGIG-UHFFFAOYSA-N	396.479	4.769	0	1	GJAF	
O=C(c1cc(Br)c[nH]1)N(Cc1ccc(Cl)cc1)CC1CCC1	103232602	XIHUXHZPSKDKCS-UHFFFAOYSA-N	381.701	4.873	0	1	GJAF	
COc1ccc(C2=NO[C@H](c3c[nH]c4ccccc34)[C@@H]2CN2CCCCC2)cc1	103289235	XCRAAJNURQRWLW-ZJSXRUAMSA-N	389.499	4.754	0	1	GJAF	
CSCCN(c1sc2ccccc2c1C)S(=O)(=O)c1ccccc1	115232302	VXZLLRGQPAOVLB-UHFFFAOYSA-N	377.556	4.768	0	1	GJAF	
C[C@@H]1C[C@H]2[C@@H]3CC=C(c4cncc(F)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O	141022986	VVTBIWDXNCOYKZ-CSBIPMEASA-N	399.550	4.979	0	1	GJAF	
Cn1cc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2Cl)cn1	205954632	QTLVQHDQLVVWHM-UHFFFAOYSA-N	395.768	4.891	0	1	GJAF	
O=C(CCCCCOc1ccc(F)cc1F)Nc1ccnc(C(F)(F)F)c1	299860857	HJAAGJWAZSTJGY-UHFFFAOYSA-N	388.336	4.957	0	1	GJAF	
CCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1NC(=O)c1ccccc1	299871959	ZOTSBMYVOYXAMI-UHFFFAOYSA-N	395.484	4.933	0	1	GJAF	
O=C(O)/C=C/c1ccccc1-c1nc2cc(Cl)cc(Br)c2[nH]1	586882610	ZZIHZXRTNDUTET-AATRIKPKSA-N	377.625	4.744	0	1	GJAF	
O[C@@H]1C[C@H](c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c2ccccc21	586901726	HVTULBJGIXMFBP-ZUZCIYMTSA-N	397.194	4.913	0	1	GJAF	
CC[C@@H]1OCCC[C@H]1c1nc2cc(Br)c(Br)cc2[nH]1	586910261	HLWYTHHHQJHOKM-OQPBUACISA-N	388.103	4.761	0	1	GJAF	
Cc1cc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2cc1Cl	587002611	LMVZIVGQUYJCIN-UHFFFAOYSA-N	389.684	4.880	0	1	GJAF	
Cc1onc(-c2nc3cnc(Cl)cc3[nH]2)c1COc1ccccc1Cl	587063466	NQLISKKEPIBGIJ-UHFFFAOYSA-N	375.215	4.807	0	1	GJAF	
CCCc1nc(-c2nc3c4c(ccc3[nH]2)CCCC4)nn1-c1ccccc1F	587156603	XIFATRCRHIYACW-UHFFFAOYSA-N	375.451	4.781	0	1	GJAF	
CCOC(=O)CNc1ccc(-c2nc3cc(Oc4ccccc4)ccc3[nH]2)cc1	587223761	FVCPYFJUVOJPBP-UHFFFAOYSA-N	387.439	4.997	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccc(C(=O)O)cc3F)cc1)O2	587386311	VGUJXBLHHDOESP-NRFANRHFSA-N	391.398	4.788	0	1	GJAF	
COc1ccc([C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c(OC)c1	587401853	ZDQPHISMGZIMIE-XMMPIXPASA-N	389.451	4.503	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1cccs1)([C@H]1O[C@@H]1c1ccccc1)[C@@H](C2)C3=O	587449213	FVRTWRPBPDSGHO-AZIXLERZSA-N	390.460	4.540	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Cl)c3c(c1)OCCCO3)CC2=O	587458778	BURAGFHDEVSCBW-GOSISDBHSA-N	388.847	4.866	0	1	GJAF	
O=C1CC2(Oc3c1ccc1c3CCCC1)c1cc(O)ccc1-c1ccc(O)cc12	587532351	LGGBASPNBKUPFR-UHFFFAOYSA-N	384.431	4.866	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cc(F)ccc2[nH]1	587567009	BIEWVCBKBWGTKN-DENIHFKCSA-N	375.355	4.716	0	1	GJAF	
CC(C)n1nc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C1CC1	587581160	KHTOKVKVYJAGGP-NZQKXSOJSA-N	390.439	4.750	0	1	GJAF	
C[C@]1(c2cccc3c2NCCC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587597467	UREHDZVHLHUJIL-HYBUGGRVSA-N	387.435	4.627	0	1	GJAF	
CCn1ncc([C@]2(C(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587763274	ITOUBDOQTVNWIQ-CWTRNNRKSA-N	394.332	4.547	0	1	GJAF	
CC(C)n1nc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C1CC1	587766858	XOKPNQNWIJDTQL-WLRWDXFRSA-N	392.316	4.867	0	1	GJAF	
CC(=O)c1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587813856	FDKOMHVPEFYXSE-NSPYISDASA-N	376.269	4.589	0	1	GJAF	
CSC[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587848529	XDBPVQZUPHDKTB-KZULUSFZSA-N	380.326	4.729	0	1	GJAF	
COc1ccc(/C=C/Cc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c(OC)c1	587928580	DXYYLXQGAIMSPG-ONEGZZNKSA-N	380.341	4.994	0	1	GJAF	
COc1ccc(C2(c3nc4c(Br)ccnc4[nH]3)CC3(CCC3)C2)cc1	587938121	SQWCLRZZALDHFP-UHFFFAOYSA-N	398.304	4.979	0	1	GJAF	
Oc1c2cnnc-2nc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1	618007433	QSOBIMAMWAYQBB-UHFFFAOYSA-N	386.839	4.558	0	1	GJAF	
O=C([C@H]1Cc2ccccc2[C@H](c2nc3ccccc3cc2Cl)N1)C(F)(F)F	962773785	XUATWOKVTFOGHT-IAGOWNOFSA-N	390.792	4.623	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@@]1(C)c1ccc(C(=O)O)c(Cl)c1	963279705	JCVRWOVCSCCTCX-GOSISDBHSA-N	394.696	4.552	0	1	GJAF	
Cc1cccc(-c2cc(C)nc([C@H]3CCN(C(=O)c4cc(C(C)C)[nH]n4)C3)c2)c1	1772586065	DWKIUDZFZWEOFL-IBGZPJMESA-N	388.515	4.842	0	1	GJAF	
COc1ccc(CCN2CCC(CCc3ccccc3OCCF)CC2)cc1	1857538600	DTBKGLILNRPARW-UHFFFAOYSA-N	385.523	4.931	0	1	GJAF	
CN1C(=N)N[C@](c2ccccc2)(c2cccc(-c3ccc(C(C)(C)C)cc3)c2)C1=O	1857553093	XWZDTHREKSVXEK-AREMUKBSSA-N	397.522	4.891	0	1	GJAF	
C[C@H](C1CC1)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1	1911572087	QOGKRXITSJVXCI-XCLFUZPHSA-N	385.305	4.591	0	1	GJAF	
CCOc1cccc(-c2onc(-c3ccccc3F)c2C(=O)NCC(C)C)c1	775457	HOBVBAKYKFWNTM-UHFFFAOYSA-N	382.435	4.932	0	1	GJAF	
Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1ccc(Cl)cc1Cl	8133819	HEAWUZAVPOYLLB-UHFFFAOYSA-N	388.298	4.655	0	1	GJAF	
COc1cc(C(=O)O[C@H]2C/C=C(\C)CCCC(C)(C)[C@H](O)/C=C/2C)ccc1O	12866788	VCQQSPUHIVJOLT-CMTLAERJSA-N	388.504	4.780	0	1	GJAF	
Cc1cc(C(=O)c2ccccc2)ccc1NC(=O)C[C@H]1CCCN2CCCC[C@H]12	26829317	UYQFMKJXWOUBBI-NFBKMPQASA-N	390.527	4.819	0	1	GJAF	
CC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)Nc1ccc(F)cc1	28863551	WEBRFQOIQGPHHF-UHFFFAOYSA-N	376.598	4.964	0	1	GJAF	
O=c1[nH]c(C2=C[C@@H](N3CC=C(c4ccccc4)CC3)CCC2)nc2ccccc12	28954645	OOOJBZDZBMLXDD-NRFANRHFSA-N	383.495	4.648	0	1	GJAF	
O=C(NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1)c1ccc(F)cc1	29123235	GVYDSNDGNRGVMY-UHFFFAOYSA-N	380.438	4.512	0	1	GJAF	
CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	29240130	GKKBZWLPMWUEGE-SUNSNLEWSA-N	387.564	4.935	0	1	GJAF	
c1ccc2c(CCN3CCC[C@@H](c4ccnc(NC5CC5)n4)C3)csc2c1	40403036	ICBYGZMQUCNFEP-MRXNPFEDSA-N	378.545	4.688	0	1	GJAF	in-vitro
COc1cc(OCc2ccncc2)c(C(=O)Nc2ccccc2Cl)cc1OC	40567328	SFYGIHYRCSKELQ-UHFFFAOYSA-N	398.846	4.584	0	1	GJAF	
CCc1nn(-c2ccccc2)c2cc(NC(=O)c3ccc4[nH]cnc4c3)ccc12	72179083	YCMJMIYGGKQKMY-UHFFFAOYSA-N	381.439	4.717	0	1	GJAF	
CC[C@H](C)Cn1c(-c2ccoc2)nc2c(NCc3ccc(F)cc3)ncnc21	82185555	ULDGFVQWWMRLLO-AWEZNQCLSA-N	379.439	4.884	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1	84705392	HXXJCRDROUMUNY-SWLWOFJYSA-N	381.560	4.679	0	1	GJAF	
Brc1cccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)c1	87722384	QSXUKYIUXXTEKI-UHFFFAOYSA-N	392.260	4.835	0	1	GJAF	
COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4[C@H](C)[C@H]4[C@@H](C2)N(C)CC[C@@]314	100902618	CQDVKAKVXRIKJR-UCJQNFLOSA-N	386.495	4.542	0	1	GJAF	
C/C(=C\c1cc(=O)c2ccc(I)cc2o1)c1ccccc1	103199538	ZLLRRVDCJSJWJU-FMIVXFBMSA-N	388.204	4.958	0	1	GJAF	
Cc1ccc(NC(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1	142758474	LGNPHHZPALUPMO-UHFFFAOYSA-N	380.879	4.551	0	1	GJAF	
O=C(CCc1ccccc1)Nc1ccc(NC(=O)N2Cc3ccccc3C2)cc1	166619456	YZXPLSTVVVYVIO-UHFFFAOYSA-N	385.467	4.806	0	1	GJAF	
Cc1cc(=O)n(Cc2ccc(Cl)cc2)c(Nc2ccc3nc(C)sc3c2)n1	204092720	YUYIXPLTLLDFPR-UHFFFAOYSA-N	396.903	4.915	0	1	GJAF	
C[C@H](NCc1ccc(-c2ccc(C(=O)O)cn2)cc1)c1cccc2ccncc12	261116386	IVXJMWGSLJKPFD-INIZCTEOSA-N	383.451	4.846	0	1	GJAF	
C[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccccc1)c1cccc2ccccc12	299860544	GTFVRRNQXKKYRS-VFNWGFHPSA-N	376.481	4.961	0	1	GJAF	
CSc1ccc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c2c1	587019435	MYGGSWZXZFBLKM-UHFFFAOYSA-N	386.527	4.646	0	1	GJAF	
COC(=O)c1cc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c2cn1	587071748	PVUCDTZNIMRFAI-UHFFFAOYSA-N	399.237	4.780	0	1	GJAF	
COc1cc(-c2nc3ccc(F)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587144444	XWIYFLLLKUPVIA-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
Nc1ccc(-c2ccc3nc(-c4cc(F)cc(Br)c4)[nH]c3c2)cc1N	587161267	OCJIIPTVZWILRY-UHFFFAOYSA-N	397.251	4.963	0	1	GJAF	
Brc1ccc2nc(-c3cccnc3NCc3ccccc3)[nH]c2c1	587229953	NDCRESQVMRKNKS-UHFFFAOYSA-N	379.261	5.000	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c[nH]c3c(Br)cccc13)O2	587370229	CNZHWDZLSYSRBK-LJQANCHMSA-N	385.261	4.702	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCCN3CCCC[C@H]3C)cc1)O2	587395453	MGBGAHZYMOWUPH-UZUQRXQVSA-N	394.515	4.537	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(Cl)cc(OC)c1OC(C)C)[C@@H](C2)C3=O	587417330	CBAKPGBKBAUVAS-VBKZILBWSA-N	388.847	4.633	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4ccccc4F)cc1)[C@@H](C2)C3=O	587425995	JQVLYBSNBRQFNH-CYFREDJKSA-N	390.410	4.902	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCCCF)cc1	587556817	OYEUHWCBHSTJFE-OFNKIYASSA-N	394.398	4.834	0	1	GJAF	
CCCC[C@@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589088	TUDLPHWGKPBSOF-OFNKIYASSA-N	375.424	4.835	0	1	GJAF	
CC1(C)C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2O1	587616847	MUOCPARRIBZFQC-RDPSFJRHSA-N	388.419	4.810	0	1	GJAF	
CCN(CC)[C@@H]1CCCC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587756982	TVZDCJPKBAGHQK-URKNILKWSA-N	383.349	4.602	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cccnc3)o2)N1	587777752	JKWQIUWNUAXOSY-WYRIXSBYSA-N	387.252	4.867	0	1	GJAF	
CC(C)Oc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587793945	OHWMCCKVCGLXCB-CWTRNNRKSA-N	378.285	4.999	0	1	GJAF	
COc1cc(C)ccc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587804459	BEZHEWRMJRNQGO-HXPMCKFVSA-N	378.285	4.703	0	1	GJAF	
COC(=O)CCC[C@]1(c2ccccc2)c2ccsc2CCN1Cc1ccco1	962702605	FOQNGSHUFGRHKH-QHCPKHFHSA-N	395.524	4.986	0	1	GJAF	
CCCCC[C@@]1(CCCC(=O)OCC)NCCc2cc3cccc(OC)c3nc21	963059980	VXZUNKTWHZUGFG-DEOSSOPVSA-N	398.547	4.898	0	1	GJAF	
CC1(C)CC[C@@]2(CC[C@@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@@H]4CC[C@]32C)OC1=O	1772605731	YVAJWBACBRSVPR-PHPQYKCNSA-N	395.543	4.744	0	1	GJAF	
CC1(C)CC[C@@]2(CC[C@@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@]32C)OC1=O	1772605732	YVAJWBACBRSVPR-ZYAKCHBASA-N	395.543	4.744	0	1	GJAF	
CC(C)(C)C[C@@H](NC(=O)/C=C/c1ccccc1)NC(=S)Nc1ccccc1	1772605958	JUPIJIDDLOLLBM-IQGVVSCOSA-N	381.545	4.565	0	1	GJAF	
COc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1cccc(Cl)c1	1857556613	RUMNMEVRMVJVGY-GLVZAGOZSA-N	388.847	4.636	0	1	GJAF	
CCN1[C@@H](C)Cc2c(sc(NC(C)=O)c2-c2nc3cnccc3s2)[C@@H]1C	1857614281	QDKJFSUDOMZIPK-QWRGUYRKSA-N	386.546	4.706	0	1	GJAF	
Cc1cnc(-c2nc3ccccc3n2[C@@H](C)C(=O)Nc2c(C)cccc2C)cn1	95599809	OQTCOTQCKMXYQU-KRWDZBQOSA-N	385.471	4.618	0	3	GJAF	
Fc1ccc2c(CCCN3CCC(c4noc5ccccc45)CC3)noc2c1	27864794	SBKUCRJLQPSAKG-UHFFFAOYSA-N	379.435	4.920	0	1	GJAF	
Cc1cnc2c(NCCN3CCCCC3)nc3cc(-c4ccccc4)sc3n12	28950753	KRIKINNADKZJQU-UHFFFAOYSA-N	391.544	4.817	0	1	GJAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)/C(=C\c2ccccc2)C(=O)N3)cc1	53243657	NLWHRAPTZNFJLB-DEDYPNTBSA-N	385.423	4.832	0	1	GJAF	
O=C(O)CCNC/C=C/c1ccc(OCCCCc2ccccc2)cc1Cl	59615596	ZJHORWWLGGSPHB-UXBLZVDNSA-N	387.907	4.819	0	1	GJAF	
O=C(Nc1ccccc1F)c1cc2ccc(O)cc2o/c1=N\c1cccc(F)c1	73257539	SXENSPNEYWGLLZ-LVWGJNHUSA-N	392.361	4.901	0	1	GJAF	
O[C@@H](CNCc1cc2ccccc2o1)COc1ccc2c(c1)[nH]c1ccccc12	96939715	IVXPYTXCJAQMSZ-KRWDZBQOSA-N	386.451	4.597	0	1	GJAF	
O=C(NCc1ccc(Cl)cc1Cl)Nc1nc(-c2ccncc2)cs1	165789652	LEPALJQDUNFIBP-UHFFFAOYSA-N	379.272	4.834	0	1	GJAF	
Cc1noc(C)c1-c1ccc2c(c1)[C@](c1ccccc1)(N1CCCCC1)C(=O)N2	219346491	UEOYCBIKKZYFHE-DEOSSOPVSA-N	387.483	4.640	0	1	GJAF	
CC(C)[C@H](C)Nc1nc(N[C@@H](C)C(C)C)nc(-c2cccc(C(F)(F)F)n2)n1	223123773	OLELDTDOYATLQM-STQMWFEESA-N	396.461	4.865	0	1	GJAF	
C/C1=C\CC[C@]2(C)O[C@@H]2[C@H](O)[C@H](C(C)C)[C@H](OC(=O)/C=C\c2ccccc2)C1	238787555	JBAYXBWJNDAHDZ-JIHJQZCGSA-N	384.516	4.532	0	1	GJAF	
CCCCNS(=O)(=O)c1ccc2nc(-c3c(CC)oc4ccccc34)[nH]c2c1	586903552	LHEVINFOAKIKSI-UHFFFAOYSA-N	397.500	4.617	0	1	GJAF	
O=S(=O)(/C=C/c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)c1ccccc1	586925448	ZTSUUTQFNCWKOO-VOTSOKGWSA-N	386.782	4.680	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2cc(Cl)nc(Cl)c2[nH]1	587043784	VDFIHYLPASKAIS-SNVBAGLBSA-N	399.690	4.574	0	1	GJAF	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cnnc(O)c2[nH]1	587071172	JNUNOFRHTZBGLG-CEDDKSNKSA-N	375.259	4.731	0	1	GJAF	
COc1ccc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c(C(F)(F)F)c1	587095508	ICIIRKJWNBNNHU-UHFFFAOYSA-N	396.678	4.671	0	1	GJAF	
Cc1ccc2c3c(cc(-c4cccc(OCC(=O)O)c4)nc13)-c1ccccc1C2=O	587098136	VGLRPIDYNGSEGZ-UHFFFAOYSA-N	395.414	4.885	0	1	GJAF	
Fc1c(F)c(F)c(/C=C/c2nc3cc4c(cc3[nH]2)OCCCO4)c(F)c1F	587135259	WGBVXZWXQMUHEL-NSCUHMNNSA-N	382.288	4.590	0	1	GJAF	
Cc1ccc(-c2ccc(-c3nc4c(O)nc(S)nc4[nH]3)c(Cl)c2)cc1F	587147333	MMQKNHLTAOEESV-UHFFFAOYSA-N	386.839	4.782	0	1	GJAF	
Fc1cccc([C@H]2C[C@H]2c2nc3c(Br)cnc(Cl)c3[nH]2)c1F	587153052	VIGLVVADYFBYED-HTQZYQBOSA-N	384.611	4.923	0	1	GJAF	
Fc1ccc(I)cc1-c1nc2ccc3c(c2[nH]1)CCCC3	587182210	FUKZHGKAAQRWAQ-UHFFFAOYSA-N	392.215	4.852	0	1	GJAF	
CC(C)Oc1ccc2nc(-c3cc(I)ccc3F)[nH]c2c1	587182894	QESWRQPKWABEOO-UHFFFAOYSA-N	396.203	4.761	0	1	GJAF	
COc1cccc2c1[C@@]1(CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587352501	ORUIUVTUWGAJPI-LADGPHEKSA-N	390.410	4.741	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(OCCC(C)C)c(OC)c1)[C@@H](C2)C3=O	587442649	RPDQVAZQSKCGGL-MHECFPHRSA-N	396.483	4.792	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1c(N)sc4c1CCCC4)(C(C)C)[C@@H](C2)C3=O	587452482	NLWLJNWQVSDTMG-OYHNWAKOSA-N	383.513	4.517	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1csc(-c4cccc(Cl)c4)n1)[C@@H](C2)C3=O	587452616	ROUUBNLHTGCOFZ-LIRRHRJNSA-N	383.856	4.961	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1ccc(Cl)cc1)CC2=O	587458630	BDLQXULRNJIGHP-NRFANRHFSA-N	387.863	4.751	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C2(CC2)C1	587519193	WNRSOFXWFURPOQ-XMMPIXPASA-N	397.515	4.690	0	1	GJAF	
CC(C)CCn1cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587573995	ACQGETCHRVSSAE-NFBKMPQASA-N	377.440	4.943	0	1	GJAF	
Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccnc12	587587304	NLXNWLLEDMLYHJ-YKSBVNFPSA-N	383.403	4.952	0	1	GJAF	
COc1ccc2c(c1)CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587600176	MOAGKOFQPYJNLV-URXFXBBRSA-N	388.419	4.594	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(COCc2ccccc2)N1	587801805	NPJWGJFFDQGURC-BFUOFWGJSA-N	378.285	4.554	0	1	GJAF	
CC(=O)c1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587815514	NFVALERXCDALCV-WYRIXSBYSA-N	376.269	4.589	0	1	GJAF	
Nc1cccc(Br)c1-n1c(O)cc(-c2ccccc2Cl)c1O	587936521	UMZOYFIHXALTHS-UHFFFAOYSA-N	379.641	4.554	0	1	GJAF	
Cc1cc2c(cc1F)[C@@](c1ccccc1)(c1cc(F)c(F)cc1C(=O)O)NCC2	962149495	WLSKLNXTDCEPGC-QHCPKHFHSA-N	397.396	4.548	0	1	GJAF	
CN(C(=O)OC(C)(C)C)C1CCC2(CC1)c1c(F)cccc1C[C@H]1CCCN12	963092936	BCCUCONFISPVOF-FRIYVGAWSA-N	388.527	4.851	0	1	GJAF	
CC=C1CN2[C@H]3C[C@H]1[C@H](COC(=O)c1ccccc1)[C@H]2Cc1c3[nH]c2ccccc12	2356744806	JSGJDMJZVSOTQZ-MHHVOYGZSA-N	398.506	4.889	0	1	GJAF	
CCc1nc2c(OCc3ccc(F)cc3)cccn2c1N(C)C(=O)CC(C)C	61926927	ZSNDLHIYGDIDEY-UHFFFAOYSA-N	383.467	4.624	0	3	GJAF	
O=c1c(-c2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C1CC1	4238685	FNVLYRGPCZTWRQ-UHFFFAOYSA-N	390.830	4.634	0	1	GJAF	
Cc1occc1-c1nnc(SCc2ccc(C(=O)O)cc2)n1-c1ccccc1	13355053	LBHXEAVVRXMQCT-UHFFFAOYSA-N	391.452	4.826	0	1	GJAF	
COc1cccc(-c2cc(=O)c3cc(NC(=O)c4ccc(C)cc4)ccc3[nH]2)c1	13814737	HYCDIEDUZPCCNW-UHFFFAOYSA-N	384.435	4.764	0	1	GJAF	aggregator
O[C@@H](CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1	13861796	QUMFNBUYHPAERD-QHCPKHFHSA-N	380.919	4.739	0	1	GJAF	
CCCC[C@@]1(c2ccccc2)CC(=O)[C@@H](SCCc2ccccc2)C(=O)O1	18189653	NYPQEOFCSZMDMA-GGAORHGYSA-N	382.525	4.933	0	1	GJAF	
CCSc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(Cl)cc1	28713608	URNQTUOGQBOJDM-UHFFFAOYSA-N	392.933	4.708	0	1	GJAF	
O=C(O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)s2)n1	40834938	XAIQJURMPNPAKU-UHFFFAOYSA-N	395.484	4.674	0	1	GJAF	
O=C(c1ccccc1)c1nc2ccccc2n2c(-c3ccccc3Cl)nnc12	64548941	HCFFJUILSLFPDE-UHFFFAOYSA-N	384.826	4.829	0	1	GJAF	
COc1ccc2nc(NC(=O)c3cccnc3Nc3ccccc3)sc2c1	73198410	DSVYRIBODRVOPX-UHFFFAOYSA-N	376.441	4.696	0	1	GJAF	
Nc1c2c(nc3c1[C@H](c1ccccc1)c1c(c4ccccc4oc1=O)O3)CCCC2	96284179	GMUOLTAXOQFSCB-IBGZPJMESA-N	396.446	4.935	0	1	GJAF	
CCC[C@@H](OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)P(=O)(OC)OC	103212393	PVCRHHDYWIOISS-YGRLFVJLSA-N	399.207	4.916	0	1	GJAF	
CCc1[nH]n2c(=O)cc(-c3ccc(OC)cc3)nc2c1-c1ccc(Cl)cc1	136435260	UZQLUJVIFQXAMG-UHFFFAOYSA-N	379.847	4.581	0	1	GJAF	
CCOc1cc(/C=C\c2nc3c(C)nccc3[nH]2)cc(Br)c1OC	586978578	XHWSNIBBZNOTQN-WAYWQWQTSA-N	388.265	4.607	0	1	GJAF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1	587051179	PIPFBUOUBANWMT-UHFFFAOYSA-N	397.841	4.803	0	1	GJAF	
CC(C)(C)OC(=O)N(Cc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@H]1CCCO1	587197400	ODBMODSLUFKYLR-MRXNPFEDSA-N	387.524	4.777	0	1	GJAF	
CC(C)(C)c1ccc2nc([C@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2n1	587225570	XUAVFLZMROBNOK-HXUWFJFHSA-N	384.483	4.775	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3ccc(F)cc32)[C@H]1c1ccc(F)cc1	587329664	DBRSHDVWQWUFHL-GMAHTHKFSA-N	378.374	4.871	0	1	GJAF	
CC[C@@]1(Cc2ccccc2Br)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587414025	QYZMGKZSUAXGAK-QRWLVFNGSA-N	387.273	4.597	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](C(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H](C2)C3=O	587427470	HXQVLWXOCHVNCF-CYFREDJKSA-N	392.401	4.922	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc(C)c(Br)cn1)CC2=O	587460062	RDUJHWHVRBSREG-LJQANCHMSA-N	390.277	4.691	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](/C=C\N(C)C)(c1cc(F)cc(F)c1)CC2=O	587465863	HMMSJDMXZMAISC-FMFFHWJCSA-N	387.426	4.559	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(OCc3ccccc3)no1)CC2=O	587488190	ZXHABIYWIFUYFV-IBGZPJMESA-N	379.412	4.618	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCOc1ccc(F)cc12	587569077	KCQMFHCBYBXNMP-REWPJTCUSA-N	392.382	4.561	0	1	GJAF	
COc1cccc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)nc12	587588039	RKMFBPYHECYAPW-RDPSFJRHSA-N	399.402	4.652	0	1	GJAF	
CCCC[C@H](O)[C@@]1(CCCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587612819	WOSKVULNOUCKLP-SXWKCWPCSA-N	384.472	4.834	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CSCCc1ccccc12	587617229	JIIKCUCESFJYDK-REWPJTCUSA-N	390.460	4.539	0	1	GJAF	
O=C(O)c1cccc2c(C(=O)C(F)F)c(-c3ccc(Br)cc3)[nH]c12	587638416	XWYMUGIMNKLFFZ-UHFFFAOYSA-N	394.171	4.743	0	1	GJAF	
COc1ccc([C@@]2(C3CC3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587807247	KJEYPUWLINOAEK-MPBGBICISA-N	390.296	4.785	0	1	GJAF	
COc1ccc([C@@H](c2ccccc2)c2nc3cc4c(cc3[nH]2)OCCCO4)cc1	587934077	APVMMJLMSSVFTJ-HSZRJFAPSA-N	386.451	4.913	0	1	GJAF	
CC(C)(C)c1cnc([C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CCOCC3)N2)[nH]1	653730445	FLSWZYPJDXADLM-AZUAARDMSA-N	378.520	4.543	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@](C)(c1cc(Cl)cc(OC(F)(F)F)c1)NCC2	962922888	RILFQYQBPOIFPU-KRWDZBQOSA-N	387.833	4.505	0	1	GJAF	
Cc1nnc2c(Nc3cccc(NC(=O)OC(C)(C)C)c3)nc3ccccc3n12	1772632706	BQAGUWMZKNNBEU-UHFFFAOYSA-N	390.447	4.677	0	1	GJAF	
CCOC(=O)c1cnc2oc3ccc(OC(C)=O)cc3c2c1-c1ccccc1	6403797	KCOGWIHOEVTKIV-UHFFFAOYSA-N	375.380	4.750	0	1	GJAF	
COc1cc(O)c2c3c1-c1c(O)cccc1[C@@H]1Oc4ccccc4[C@@H](CC2=O)[C@H]31	14617073	ZVFNSNHXUYAPTP-FYGPSGDNSA-N	386.403	4.674	0	1	GJAF	biogenic
Cc1cc(C)cc(-c2c(OC[C@H]3CCCN(C)C3)c3cc(C)ccc3[nH]c2=O)c1	26577333	MOPMOHUDZLUYLM-IBGZPJMESA-N	390.527	4.841	0	1	GJAF	
COc1ccc(Cn2cnc3c(-c4ccco4)nc(Oc4ccccc4)nc32)cc1	28877806	PZMZSGBAWSMBJO-UHFFFAOYSA-N	398.422	4.936	0	1	GJAF	
COc1cc2ncnc(N(C)c3ccc(C)c(C(F)(F)F)c3)c2cc1OC	64453775	RHXAUXFHWCFZND-UHFFFAOYSA-N	377.366	4.742	0	1	GJAF	
Cc1ccccc1CNc1ncnc2c1nc(CC(C)(C)C)n2C[C@H]1CCCO1	82180550	XMLKLAOOCKQWCH-GOSISDBHSA-N	393.535	4.514	0	1	GJAF	
Cc1ccc(C(C)C)c(NC(=O)Cc2cccc(I)c2)c1	84741987	NKWTYBZULRBRMJ-UHFFFAOYSA-N	393.268	4.904	0	1	GJAF	
CC(C)OC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(Cl)c(Cl)c1)CN32	100912783	YAFWAMJYNVYDSO-JKPDKEIHSA-N	380.315	4.811	0	1	GJAF	
CCO/C(O)=C1\C(C)=NC(=S)N[C@@H]1c1ccc(-c2ccc(Cl)cc2)o1	103349480	OTILIJDPGGEYDH-IBOXJLQUSA-N	376.865	4.796	0	1	GJAF	
C[C@H](N)Cc1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4sccc4c23)cc1	149780148	TVKGNMFBPYYMPH-JTQLQIEISA-N	384.888	4.659	0	1	GJAF	
Cc1cnc(-c2ccccc2C(F)F)nc1NCc1ccc(-n2ccnn2)cc1	169305029	FTVAQPNJOHGXJS-UHFFFAOYSA-N	392.413	4.582	0	1	GJAF	
Cc1cn(-c2cc3c(c(-c4ccccc4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2	169308167	VBVXWYMKVOTMBY-UHFFFAOYSA-N	398.506	4.894	0	1	GJAF	
O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(Cc2cccnc2)cc1	205328057	CSHUIIFWHQHXGQ-UHFFFAOYSA-N	389.886	4.780	0	1	GJAF	
COc1ccc2cc([C@H](C)Nc3nccc(N4C(=O)OCC4(C)C)n3)ccc2c1	221305615	GGGJJEMMMTWMHC-AWEZNQCLSA-N	392.459	4.547	0	1	GJAF	
Cc1csc(Cc2c(O)nc(O)nc2[C@H]2CC[C@@H](c3ccccc3)CC2)n1	261130055	KYDGSZNIXAKEED-IYBDPMFKSA-N	381.501	4.685	0	1	GJAF	
Cc1cc(Br)ccc1-n1cccc1-c1nc2cc3[nH]ncc3cc2[nH]1	586980672	DCJXCCUTMFPORH-UHFFFAOYSA-N	392.260	4.968	0	1	GJAF	
COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3c(C)nc(C)cc3[nH]2)c1	587147361	NSVOJUOJGNERME-UHFFFAOYSA-N	391.402	4.755	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cc(Cl)cc(OC(F)(F)F)c1)[C@@H](C2)C3=O	587418627	AENFAHRYQKIOIM-KSSFIOAISA-N	398.764	4.910	0	1	GJAF	
CCC[C@@]1([C@H](C)NC(=O)OC(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3	587507904	CZRZGVMYRINHHA-WNSKOXEYSA-N	387.520	4.983	0	1	GJAF	
CC(=O)c1cc(C(C)=O)cc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587522531	IUEUPJMFYSWPQL-DEOSSOPVSA-N	376.452	4.851	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1nc(C(F)(F)F)cs1	587552601	BBAPGPPGEYCZBT-CJNGLKHVSA-N	393.342	4.570	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cc(F)ccc2o1	587571927	SHNJCZXKDKRVKK-DENIHFKCSA-N	376.339	4.980	0	1	GJAF	
CCOC(=O)c1cc(C(=O)OCC)n(-c2c(C)[nH]c3ccc([C@@H](C)CC)cc23)n1	587643793	XIPCVXCBWVTZHK-ZDUSSCGKSA-N	397.475	4.529	0	1	GJAF	
COc1cccc(CC[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1F	587726033	HLGPWTCFEJJVEK-ABAIWWIYSA-N	396.275	4.944	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cnn(C3CCCC3)c2)N1	587767376	YPVIMWQCKIMUQN-HXPMCKFVSA-N	392.316	4.698	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ccccc3)CC2)N1	587770785	USTUSCSXOFMGGO-AWEZNQCLSA-N	389.312	4.618	0	1	GJAF	
CC[C@H](C)[C@@H]1CC(=O)C[C@@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12	587819668	WHCSVHCZQIVOBO-QULAYQROSA-N	382.317	4.733	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ncnc2ccsc12	587864652	RFTCXKPWQSNBJJ-UHFFFAOYSA-N	376.363	4.571	0	1	GJAF	
CCCCOc1cc2nc(C[C@@H]3CCC(=O)[C@@H]3C)[nH]c2cc1Br	587963751	SDULKZPEOOLUFO-NEPJUHHUSA-N	379.298	4.662	0	1	GJAF	
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Cl	1857571474	ACWQOQSFTNXQMA-UHFFFAOYSA-N	392.326	4.940	0	1	GJAF	
CCOC(=O)N1C=C/C(=C2/c3ccc(Cl)cc3CCc3cc(O)cnc32)CC1	1911571151	SBTYXCRKTVWRLZ-XSFVSMFZSA-N	396.874	4.717	0	1	GJAF	
O=C(Nc1ccccc1)Nc1ccc(F)c(C(=O)c2c[nH]c3ncccc23)c1F	1911574496	YCULKYJPDIVXSO-UHFFFAOYSA-N	392.365	4.716	0	1	GJAF	
COc1cc(OC(C)=O)ccc1C1=Cc2ccc3c(c2OC1)C=CC(C)(C)O3	2356438002	OHTOVIZXZPQWEJ-UHFFFAOYSA-N	378.424	4.738	0	1	GJAF	
CC(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@H]2[C@@H]1OC(=O)C=Cc1cccc(O)c1	2356627148	YBBCSQMBDVEPBW-FGQYTZQDSA-N	386.532	4.941	0	1	GJAF	
CCCC[C@H]1CCCCCCc2[nH]c(/C=c3\[nH]/c(=C4\C=CC=N4)cc3OC)cc21	1767000	GLQYXCDRQWZZRN-KQXMLQPXSA-N	391.559	4.709	0	1	GJAF	in-vitro
COc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1Cl	6930109	CLUGOICZAUVBKA-UHFFFAOYSA-N	390.892	4.510	0	1	GJAF	
C[C@@H](CN1CC[C@@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C)OCc1ccccc1	13475612	UDESXJATSXUHTE-UODBTFMRSA-N	379.544	4.912	0	1	GJAF	
CCOc1ccccc1OC[C@H]1CN(Cc2ccc(Cl)cc2Cl)CCO1	13579660	RJAGGCQGMGXWCT-QGZVFWFLSA-N	396.314	4.672	0	1	GJAF	
Oc1n[nH]c(C(F)(F)F)c1Cc1ccc2c(c1)CC[C@@H](Cc1ccccc1)O2	27723112	RVGWPWRKBCKIDM-INIZCTEOSA-N	388.389	4.661	0	1	GJAF	
N[C@H](C/C=C(/c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F)C(=O)O	28768975	KMPYCKYISJFXDN-BHSBJAHRSA-N	379.406	4.866	0	1	GJAF	
CCCCCC(=O)Nc1cccc2c1ccn2Cc1ccc(C(=O)O)cc1OC	29475840	ZSCWYFINRMWPKH-UHFFFAOYSA-N	394.471	4.915	0	1	GJAF	
CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccccn5)cc43)nc2C1	40896987	YJJNJCWCKBJAJY-UHFFFAOYSA-N	391.496	4.891	0	1	GJAF	
Cc1cc(C)c2oc(Nc3ccc(-c4cccc(C(N)=O)c4N)cc3F)nc2c1	63298549	TXHOCWWJSGCZLC-UHFFFAOYSA-N	390.418	4.675	0	1	GJAF	
Cc1cc(C)c(C)c(OC(=O)C(Br)(C(F)(F)F)C(F)(F)F)c1	68573964	JZSSXSFHHISPRZ-UHFFFAOYSA-N	393.121	4.776	0	1	GJAF	biogenic
OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1	73219170	FGTGRXMIFIZGBG-UHFFFAOYSA-N	379.928	4.945	0	1	GJAF	
Cc1cccc(-c2nc(NC[C@@H]3CCCO3)ncc2-c2nc(C)c(C)s2)c1	82173205	GCHVPWBOOLAPEK-KRWDZBQOSA-N	380.517	4.783	0	1	GJAF	
Brc1cccc(CNCCCNc2nc3ccccc3s2)c1	84634486	GRIQZISSJACYOF-UHFFFAOYSA-N	376.323	4.651	0	1	GJAF	
Cc1ccc(C(=O)NC2CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1	169700148	NLMZZDBOWCREOP-UHFFFAOYSA-N	399.494	4.841	0	1	GJAF	
Cc1ccc2nc([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2c1C	586938260	PNIGTNAGVJMAHV-KRWDZBQOSA-N	391.924	4.509	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1ccccc1[C@@H](C(=O)O)C3	586990574	LUGYKVYAVNLCJE-INIZCTEOSA-N	393.398	4.543	0	1	GJAF	
Cc1nc(-c2ccccc2)sc1Cc1nc2cc(Br)ncc2[nH]1	587010874	FGPHQJUTUXGVSR-UHFFFAOYSA-N	385.290	4.743	0	1	GJAF	
N=C(N)c1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)cc3)nc2c1	587063674	RWJMTCLHPGZLBM-UHFFFAOYSA-N	376.847	4.746	0	1	GJAF	
COC(=O)c1cccc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc12	587065229	WBXWCWUQZYYDFV-UHFFFAOYSA-N	382.803	4.842	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2cccc(O)c2[nH]1)c1cccc(Cl)c1	587072071	SXWUYAPNYFMKAZ-HNNXBMFYSA-N	387.867	4.730	0	1	GJAF	
Cc1ccc2c3c(cc(CC(=O)N4CCCC[C@H]4C)nc13)-c1ccccc1C2=O	587097620	OSRWFLMUWPRPTJ-MRXNPFEDSA-N	384.479	4.698	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cnc4ccc(Cl)nn34)nc3cccc1c23	587104302	RBFITDHEICLLDU-UHFFFAOYSA-N	382.810	4.809	0	1	GJAF	
O=C(O)c1cc(F)cc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c12	587137249	WAKMDNOUIWSBAX-UHFFFAOYSA-N	387.567	4.622	0	1	GJAF	
N[C@@H](Cc1nc2cc3ccccc3cc2[nH]1)c1ccc(Br)cc1F	587144035	HPLKCRICKKHYBE-INIZCTEOSA-N	384.252	4.860	0	1	GJAF	
COc1ccc(C)cc1NCCCc1nc2ccc(OC(F)(F)F)cc2[nH]1	587229124	PHXSETKMTUNFGO-UHFFFAOYSA-N	379.382	4.823	0	1	GJAF	
CNC(=O)c1cccc(-c2cccc(Cc3nc4cc(Cl)c(F)cc4[nH]3)c2)c1	587232445	UPHMMTPQUMWDAV-UHFFFAOYSA-N	393.849	4.973	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cnn(-c3ccc(OC)cc3)c1C)CC2=O	587477037	SSJMJBIJUOHHBS-QFIPXVFZSA-N	392.455	4.554	0	1	GJAF	
CCOc1cccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587596791	OXWSVMHIFQEMBD-REWPJTCUSA-N	376.408	4.668	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3c(F)cccc3[nH]2)N1	587736681	BKFRPYYHHOYVLT-LZVRBXCZSA-N	377.232	4.832	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(C)(C)C)(C2CC2)N1	587813372	BWIVDKOWOWAYQW-WYRIXSBYSA-N	382.317	4.733	0	1	GJAF	
CC(=O)c1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587813854	FDKOMHVPEFYXSE-JEOXALJRSA-N	376.269	4.589	0	1	GJAF	
COc1ccc(C[C@@H](C)c2nc3cc(C)c(Br)cc3[nH]2)cc1OC	587927373	TVLHSZPJXMGUHD-GFCCVEGCSA-N	389.293	4.997	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@@](c1cc(F)c(F)c(F)c1)(C1CCCC1)NCC2	962915072	TUAOTLVGPBCCJP-NRFANRHFSA-N	377.454	4.540	0	1	GJAF	
Cc1ccnc2c1CCN[C@H]2c1ccc(OC(F)(F)F)c(C(F)(F)F)c1	963087749	LRBRIKZXKUKSCC-AWEZNQCLSA-N	376.300	4.543	0	1	GJAF	
C[C@@H]1CC[C@H]2[C@@H](C(=O)c3c(O)ncc(-c4ccc(O)cc4)c3O)[C@H](C)C=C[C@@H]2C1	2356467776	DONHJHODAKWCJS-HZKILIBXSA-N	393.483	4.923	0	1	GJAF	
CC(=O)c1ccc(O[C@@]2(C)CCN(Cc3ccc(OC(F)(F)F)cc3)C2)cc1	61902618	YLGFOWNWNSDRHJ-FQEVSTJZSA-N	393.405	4.831	0	3	GJAF	
CS(=O)(=O)c1ccc(-n2cc(C(F)F)nc2-c2ccc(Cl)cc2)cc1	3814616	BPPAIAOYYMOYRE-UHFFFAOYSA-N	382.819	4.534	0	1	GJAF	
O=c1[nH]c2c(-c3nc(-c4ccc(Cl)cc4)cs3)c(O)cn2c2ccccc12	5578529	PPZJBFDDXULXAB-UHFFFAOYSA-N	393.855	4.930	0	1	GJAF	
CCC(=O)c1ccc2c(c1)/C(=C\CCN1CCOCC1)c1ccccc1S2	40511775	VPUGIMWCECXOAE-WSVATBPTSA-N	379.525	4.898	0	1	GJAF	
COc1ccc(Cn2c(SCc3ccccc3)nnc2-c2ccccn2)cc1	66148892	DNVDPENWAKDPQH-UHFFFAOYSA-N	388.496	4.689	0	1	GJAF	
CC(C)NCc1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1	84731371	RUOIAQLQEDKZEW-UHFFFAOYSA-N	398.503	4.792	0	1	GJAF	
Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(-c3ccccc3)ccc2O)c1	113639122	VPDLRGFVKFCAKS-UHFFFAOYSA-N	376.481	4.803	0	1	GJAF	
COc1ccc(-c2ccc3c(=O)n(C)c4cc(-c5cccc(C)c5)nn4c3c2)cc1	169350942	GKCFFESKNWSEIU-UHFFFAOYSA-N	395.462	4.837	0	1	GJAF	
Cc1cc(C)cc(NC(=O)c2ccc(-n3c(O)c4c(c3O)CCCC4)cc2)c1	169693329	QZKZBYCWSIOJHQ-UHFFFAOYSA-N	376.456	4.636	0	1	GJAF	
COC(=O)c1cccc2nc(-c3ccc(Br)c4cc(C)oc34)[nH]c12	587003643	KZOXUNKPCSERRG-UHFFFAOYSA-N	385.217	4.834	0	1	GJAF	
Cc1cc2nc(-c3c(Cl)c(C(F)(F)F)nn3C)[nH]c2cc1Br	587116040	LDAAVXUFJZMUNG-UHFFFAOYSA-N	393.594	4.707	0	1	GJAF	
O=C(O)c1ccc(F)c(-c2ccc(-c3nc4ccnc(Cl)c4[nH]3)c(F)c2)c1	587138102	AHHQSYSHRBBDDE-UHFFFAOYSA-N	385.757	4.922	0	1	GJAF	
NC(=O)Nc1cccc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1	587241697	GHFFHKJRIMSAAJ-UHFFFAOYSA-N	399.170	4.502	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cnccc1C)(c1cccc(F)c1C)O2	587380650	BGWNZUURTWAMJC-QHCPKHFHSA-N	376.431	4.637	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(Cl)nc(Cl)nc1Cl)CC2=O	587459553	DCJXVDLYCBXYEC-LLVKDONJSA-N	387.650	4.801	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](/C(=C\N(C)C)c1ccc(Cl)cc1)CC2=O	587461572	LCPSPDSLKZYBPT-UHWDDTASSA-N	385.891	4.935	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C(=O)OCC)(c1ccc(C(C)C)cc1)CC2=O	587482350	NPAIDTUBFDJMII-XMMPIXPASA-N	396.483	4.892	0	1	GJAF	
Cc1cccc2c1OCCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587606873	FJVFQLRSIZZWMN-YKSBVNFPSA-N	388.419	4.730	0	1	GJAF	
CC[C@H](C)[C@@H]1CC(=O)C[C@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587816749	CNRAANPUBHBCPV-CKEAHLDZSA-N	382.317	4.733	0	1	GJAF	
COc1cccc2cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)oc12	587831613	IDCKNOSEGSDCMA-XTZNXHDOSA-N	390.252	4.967	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc3c(s2)CCCC3)N1	587857733	MVCLMNBOYHZRJE-FVMDXXJSSA-N	381.314	4.547	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc3c(s2)CCCC3)N1	587857735	MVCLMNBOYHZRJE-XXFAHNHDSA-N	381.314	4.547	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc3c(s2)C[C@H](C)CC3)N1	587860047	ZLZUXVPLVXAYFT-GPHJXTMHSA-N	395.341	4.793	0	1	GJAF	
CC(=O)NCCc1nc(-c2c(-c3ccc(F)cc3)[nH]c3ccccc23)cs1	587922879	IOFGKSBWNMNEJI-UHFFFAOYSA-N	379.460	4.776	0	1	GJAF	
CCN1CCN([C@H](c2ccc(Cl)cc2)c2ccc(Br)cc2)CC1	653706326	LWANWVVLPSEQRW-IBGZPJMESA-N	393.756	4.829	0	1	GJAF	
Cc1ccccc1-c1cccc2c3c([nH]c12)[C@@H]1C[C@H]2[C@@H](CN1CC3)[C@H](C)ON2C	203468703	HYNCGBBMHCKSKL-KKPKCPPISA-N	387.527	4.697	0	3	GJAF	
CN1CCCC[C@@H]1Cn1nc(C(=O)c2cccc3ccccc23)c2ccccc21	13672840	CGTYEZMRPYOVPE-LJQANCHMSA-N	383.495	4.905	0	1	GJAF	
O=C1CC(c2ccccc2)(c2ccccc2)OC(=O)[C@@H]1SCc1ccccc1	13766434	YZULKKFQUIFULV-JOCHJYFZSA-N	388.488	4.748	0	1	GJAF	
C[C@]1(c2ccc(Br)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O	28978469	OISHCFVZAWAQKY-MRXNPFEDSA-N	399.071	4.849	0	1	GJAF	
C[C@@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1	40395785	BPAGTWOGXJYUAR-KRWDZBQOSA-N	397.478	4.781	0	1	GJAF	
COCC(=O)N1CC[C@@H]2C[C@H]1c1c(-c3ccc(C(F)(F)F)cc3)cccc12	61942413	CQQGKBJEDRWNMZ-KDOFPFPSSA-N	375.390	4.780	0	1	GJAF	
O=C(O)C1=CCN([C@@H]2CC[C@@]3(Cc4ccccc4Oc4ccccc43)C2)CC1	64448304	NYWUAMYWDNANQG-NTKDMRAZSA-N	375.468	4.542	0	1	GJAF	
C[C@H](C1=C(CCN(C)Cc2nccs2)Cc2ccccc21)c1cnccn1	66076085	BBPIYFSEHZGVJE-INIZCTEOSA-N	376.529	4.569	0	1	GJAF	
CCN(Cc1coc(-c2cc(OC)c(OC)c(OC)c2)n1)c1ccc(C)cc1	72185898	QLPSETWENHFUAM-UHFFFAOYSA-N	382.460	4.702	0	1	GJAF	
COC(=O)N1C(/C=C\c2ccc3c(c2)OCO3)=Cc2ccccc2[C@H]1CC(C)=O	102891227	ROEHQZPCHKHHIC-YHAGJJCESA-N	391.423	4.572	0	1	GJAF	
CCOP(=O)(OCC)[C@H](C)OC(=O)COc1ccc(Cl)cc1Cl	103202160	UVGGEXWYVOUAEV-SNVBAGLBSA-N	385.180	4.528	0	1	GJAF	
CCOP(=O)(OCC)[C@@H](C)OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl	103202163	JZDAIGWBTHERIK-MNOVXSKESA-N	399.207	4.916	0	1	GJAF	
Cc1cc(-c2ccc(CNC(=O)c3c(Cl)cccc3Cl)cc2)cc(=O)[nH]1	147210435	LWYWZWJVXJWUFS-UHFFFAOYSA-N	387.266	4.587	0	1	GJAF	
COC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CCC(C)=CCC[C@@]1(C)O[C@@H]1C2=O	253638643	RQDZXPQYSVFAFX-IWCITJEESA-N	378.509	4.685	0	1	GJAF	
CC(=O)OC/C(=C\CC/C(C)=C\CO)CC/C=C(/CCC=C(C)C)C(=O)O	523042023	CHFKBSVLWUYDDC-WAZPLBEQSA-N	378.509	4.732	0	1	GJAF	biogenic
COc1cc(/C=C\c2nc3c(F)cnc(Cl)c3[nH]2)ccc1Br	586977455	OYLLLWOOFNEFHU-HYXAFXHYSA-N	382.620	4.692	0	1	GJAF	
COc1cc(/C=C/c2nc3cnc(Cl)[nH]c-3n2)cc(Cl)c1OCC(C)C	587046341	GHWJDFWGKOOYCX-SNAWJCMRSA-N	393.274	4.825	0	1	GJAF	
CSc1ccc2nc([C@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c2c1	587111723	ARKGDGADYFPQDV-GOSISDBHSA-N	393.434	4.703	0	1	GJAF	
COc1cc2nc(-c3cc(O)cc(NC(=O)OC(C)(C)C)c3)[nH]c2cc1Cl	587239962	CPDPPRPYAWFETC-UHFFFAOYSA-N	389.839	4.945	0	1	GJAF	
CCCCc1nnc(-c2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)o1	587394571	HNWLPSXKPMYMHU-IBGZPJMESA-N	377.444	4.676	0	1	GJAF	
CCc1cccc2cc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c(Cl)nc12	587418786	CNHOKGPZUAHADC-VFNWGFHPSA-N	379.843	4.948	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cc(F)c(F)c(F)c1)[C@@H](C2)C3=O	587424804	VKTMUDNBHZQCQO-QMHKHESXSA-N	396.364	4.804	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-n3cnc(C)c3)c(OC)c1)CC2=O	587471258	PFISKZYORUWXPU-NRFANRHFSA-N	392.455	4.554	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OC(F)F	587559240	ZWJORUIDHQPYTR-YLJYHZDGSA-N	384.334	4.697	0	1	GJAF	
COc1ccc(Cl)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587700640	ZPPBWMHLDZYVAU-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3ccc(Cl)nc32)N1	587707405	VIYNXRDAAPFHGR-YPMLDQLKSA-N	395.703	4.751	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3ccc(F)cc3[nH]2)N1	587731858	LLIBQHDLTMXPNM-NIVTXAMTSA-N	377.232	4.832	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc3ccccc3cn2)N1	587778962	PGJOZIOZZSBZKY-MPBGBICISA-N	385.280	4.934	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3[nH]c(O)cc3c2)N1	587801967	JDOUDXMVXXFYBI-APBUJDDRSA-N	389.268	4.573	0	1	GJAF	
CCOc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587803906	YGNXRPBHXUKCLL-HXPMCKFVSA-N	378.285	4.785	0	1	GJAF	
Cc1cnc2[nH]cc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2c1	587808611	ZYJQDGNOHTYMCH-WLRWDXFRSA-N	388.284	4.571	0	1	GJAF	
COc1ccc([C@H]2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1	653886903	GXDSVCBUEZZMQY-JOCHJYFZSA-N	386.451	4.822	0	1	GJAF	
O=C(C[C@@]1(c2ccc(F)cc2)c2ccc(F)cc2C[C@H]2CCCN21)C(F)(F)F	963088288	DLQAWNRELFGHSD-YLJYHZDGSA-N	395.371	4.750	0	1	GJAF	
O=C(Nc1nc2ccc(-c3ccc(F)c(F)c3)cc2s1)N1CC[C@H](F)C1	1772597440	MAOFAMSBMWXAGH-LBPRGKRZSA-N	377.391	4.817	0	1	GJAF	
COc1cccc(Oc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)c1	1772635442	TWQXLVJOAIFIAF-UHFFFAOYSA-N	389.860	4.942	0	1	GJAF	
COC(=O)[C@]12CCCC(C)(C)[C@@H]1CCc1cc(C(C)C)c(OC(C)=O)c(O)c12	2356466049	QHQJOIGZOQLWMO-GAJHUEQPSA-N	388.504	4.624	0	1	GJAF	
O=C(NC1CCCCCCC1)c1cc(COc2ccc3ncccc3c2)on1	11934745	CUYIDLFZPOFPFS-UHFFFAOYSA-N	379.460	4.645	0	3	GJAF	
Cc1ccccc1-n1c(CC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O	1848970	VWYNUZPWRZNSLA-UHFFFAOYSA-N	388.854	4.773	0	1	GJAF	
CNc1nc(Nc2ccc(-c3cnco3)c(Cl)c2)nc(-c2ccccc2)n1	13490404	BYCNLSOWDZXDTJ-UHFFFAOYSA-N	378.823	4.632	0	1	GJAF	
COc1ccc2[nH]cc([C@@H](C)CNC(=O)c3ccc(OC(F)(F)F)cc3)c2c1	29040685	LCMYACCBBHBOEB-LBPRGKRZSA-N	392.377	4.609	0	1	GJAF	
CC(=O)O[C@@H]1c2ccccc2-c2c1c1ccccc1c(=O)n2Cc1ccccc1	29129330	CDZBIDOCABFKIH-XMMPIXPASA-N	381.431	4.683	0	1	GJAF	
COC(=O)C[C@H](c1ccccc1)[C@H](C(=O)N(C(C)C)C(C)C)c1ccccc1	36159844	DSVMDASVIIFAHY-FYYLOGMGSA-N	381.516	4.763	0	1	GJAF	
CN1C(=O)C[C@H](c2cccc(F)c2)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1	36176568	KHVFKZKYESMHPU-ZPMCFJSWSA-N	399.462	4.741	0	1	GJAF	
C[C@H]1C[C@H](C)CN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccccc2)C1	82133175	TUDWFLHOGUYVBO-IRXDYDNUSA-N	378.520	4.616	0	1	GJAF	
O=C(NCc1ccccc1)c1cnc(NC2CCCCC2)nc1-c1ccccc1	82133256	OBLQZWHZUKBSBH-UHFFFAOYSA-N	386.499	4.818	0	1	GJAF	
O=C1C(c2ccccc2)=C(c2ccc(-c3ccccc3)cc2)C[C@@H]2C[C@@H](O)CN12	84631946	SHURKGBPFAZXIA-XZOQPEGZSA-N	381.475	4.630	0	1	GJAF	
OC[C@@H]1Nc2ccc(-c3ccccc3)cc2[C@H]2[C@@H]1CCN2Cc1ccccc1F	95878754	FMBSMFPRTJDIMD-DCEDVJGZSA-N	388.486	4.842	0	1	GJAF	
CCN(CC)c1ccc2c(c1)Oc1ncn(C)c(=N)c1[C@@H]2c1ccc(Cl)cc1	102820139	HFQWFHDJXVCCBZ-LJQANCHMSA-N	394.906	4.685	0	1	GJAF	
O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1cc2ccccc2s1	299870894	XCCZHGCDEGWFPR-UHFFFAOYSA-N	390.512	4.599	0	1	GJAF	
COc1ccc(N(C)c2nc(=Nc3ccccc3C)n(C)c3ccccc23)cc1	377454767	QZTIRVRSXPADLI-UHFFFAOYSA-N	384.483	4.891	0	1	GJAF	
CC/C(=C(/CC)c1ccc(OCCCO)cc1)c1ccc(OCCCO)cc1	473151298	PHYRUIXHKXQSKH-WCWDXBQESA-N	384.516	4.940	0	1	GJAF	
Cc1cc2[nH]c(C[S@](=O)C(c3ccccc3)c3ccccc3)nc2c(C)n1	586958191	DWHOLOPHFSLLFM-MHZLTWQESA-N	375.497	4.613	0	1	GJAF	
COc1nccc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c12	587068608	VYWUTKOYQRZKNE-UHFFFAOYSA-N	391.818	4.733	0	1	GJAF	
Fc1cc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2cc1F	587116400	FQUCEFWRGUXTNE-UHFFFAOYSA-N	390.743	4.830	0	1	GJAF	
FC(F)(F)Oc1cccc(CSCc2nc3cc4cn[nH]c4cc3[nH]2)c1	587121977	IBVCYGGSMNHFOO-UHFFFAOYSA-N	378.379	4.771	0	1	GJAF	
Oc1nc2cc3nc(/C=C\c4ccc(SC(F)(F)F)cc4)[nH]c3cc2[nH]1	587125922	VRCJFINPVUGFCH-UTCJRWHESA-N	376.363	4.927	0	1	GJAF	
CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(F)c(C)c(F)c3)nc2c1	587133431	WYJOCHPULDLGDW-UHFFFAOYSA-N	395.203	4.756	0	1	GJAF	
COc1cccc2nc(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)[nH]c12	587138387	GWOQRLPNAJCAHN-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
COc1cc2nc([C@@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2cc1Cl	587219131	MFVOKUAVTOBBKL-FQEVSTJZSA-N	391.858	4.744	0	1	GJAF	
CC(C)[C@]1(c2ccncc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339746	QWJMESMRNCSNGD-JTHBVZDNSA-N	377.415	4.837	0	1	GJAF	
C[C@@]1(c2coc(C3CC3)n2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340045	RPTFBPWPONRIIT-UGKGYDQZSA-N	379.387	4.671	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c[nH]nc1-c1ccc(Cl)cc1Cl)O2	587375808	PIIXCHMCYZQNEJ-QGZVFWFLSA-N	388.254	4.981	0	1	GJAF	
CCCOc1c(OC)cc(Cl)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587376544	DMRVFCDLJHCYOF-KRWDZBQOSA-N	375.852	4.735	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1cc(F)c(F)c(F)c1)O2	587381017	FCHPPUGAJFIFOQ-JOCHJYFZSA-N	383.369	4.904	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2cc(C)c(C)cc21	587408135	MUMJHGVQMQADAX-RUZDIDTESA-N	383.447	4.647	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)N(CC)c1ccccc1C)CC2=O	587470651	VQHMLEJHAACZNE-XMMPIXPASA-N	395.499	4.820	0	1	GJAF	
CCCc1c(O)ccc2c1OC(c1ccc(O)cc1)(c1ccc(O)cc1)CC2=O	587481881	NERMCKFEHHQJNO-UHFFFAOYSA-N	390.435	4.665	0	1	GJAF	
Nc1ccc2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O	587511015	MQSPBOPSBVQVNF-SANMLTNESA-N	395.458	4.601	0	1	GJAF	
O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1ccccc1C(=O)c1cccc(O)c12	587529801	DSABNUFQMIBODI-SANMLTNESA-N	396.442	4.724	0	1	GJAF	
COc1cccc(CC[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1F	587566821	BFOFXFVRWQTEQC-XLIONFOSSA-N	394.398	4.503	0	1	GJAF	
CCc1ccc(NC(=O)c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)cc1	587623119	LKLKIRQIKKXDJT-UHFFFAOYSA-N	397.276	4.930	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cncnc3)cc2)N1	587777699	IZVLCLGDTRAUHA-MPBGBICISA-N	398.279	4.669	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C[C@@H](C)C(=O)OC(C)(C)C)N1	587791566	KBJZKXFDSLYOKC-JTNHKYCSSA-N	386.305	4.531	0	1	GJAF	
CCc1cc2cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cnc2[nH]1	587801990	JNHAMINZWRIPNT-YPMLDQLKSA-N	388.284	4.651	0	1	GJAF	
CCc1ccc(OC)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587804919	DKGBPUMAMJGUFC-YUNKPMOVSA-N	392.312	4.957	0	1	GJAF	
CCC(=O)C[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587814206	RUWQNNRFXXTSEN-XCLFUZPHSA-N	390.296	4.735	0	1	GJAF	
CC(C)C[C@@H]1CC(=O)C[C@@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12	587817965	NXEBMCBABCWLEE-VLXJIEOASA-N	382.317	4.733	0	1	GJAF	
COc1ccc2nc(-c3ccc(-c4ccc(OC)c(OC)c4)cc3O)[nH]c2c1	587926927	LVDAGZKSSVZNPF-UHFFFAOYSA-N	376.412	4.628	0	1	GJAF	
CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1	587928153	WYROUXZDWLIDCW-CYBMUJFWSA-N	388.851	4.562	0	1	GJAF	
Cc1cc(-n2c(O)cc(-c3cccc(Cl)c3)c2O)nn1Cc1ccccc1F	587946333	VUPYKKJTJNIDOI-UHFFFAOYSA-N	397.837	4.901	0	1	GJAF	
CCOP(=O)(C[C@]1(c2ccccc2)NCCc2cc(Cl)ccc21)OCC	963390878	NZTBKVNLTCXJEZ-HXUWFJFHSA-N	393.851	4.995	0	1	GJAF	
COc1cc(N(CC2CC2)c2ccc(Cl)cc2)ccc1C(=O)[C@H]1C[C@@H]1C(=O)O	1772622883	GSWNQVGRAVLHBA-OALUTQOASA-N	399.874	4.800	0	1	GJAF	
C[C@@H](O)c1onc(-c2cccs2)c1C(=O)N1CCC(Cc2ccccc2)CC1	2356303192	MXUXKBZMQFAQMK-OAHLLOKOSA-N	396.512	4.551	0	1	GJAF	
C[C@H](O)c1ccc(Oc2cc(O)c3c(c2)O[C@@H](c2ccccc2)CC3=O)cc1	13322103	YCOTUQMQORMKOG-LHSJRXKWSA-N	376.408	4.944	0	1	GJAF	biogenic
CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)n(CCC)c1=O	13536124	SSFRJXYZDIUKJJ-UHFFFAOYSA-N	385.552	4.881	0	1	GJAF	
COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)c4ccccc4)cccc2-3)cc1	13862601	QFQBGJYILVIJAA-UHFFFAOYSA-N	395.418	4.549	0	1	GJAF	
COc1ccc([C@@H]2COc3cc4c(c(OC)c3C2)C=CC(C)(C)O4)c(OC)c1	14613162	OZBWPKDHSSELQZ-AWEZNQCLSA-N	382.456	4.615	0	1	GJAF	biogenic
COc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c(N)n[nH]c12	35324772	MUUMAOMIQCDWLM-UHFFFAOYSA-N	387.443	4.773	0	1	GJAF	
COc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1c([nH]c2ccccc12)C3	43011885	WQIIDVXEPUJFRN-KAYWLYCHSA-N	398.550	4.871	0	1	GJAF	
C[C@H](CNC(=O)c1cc2ccccc2[nH]1)c1cccc(C(=O)c2ccccc2)c1	53229928	NJEKXEFQQDMQQH-QGZVFWFLSA-N	382.463	4.932	0	1	GJAF	
COC(=O)C(C)(C)c1ccc2c(c1)cc(-c1cc(C)cc(C)c1)n2C[C@H](C)O	66104150	MOZIKIPMNMVIHR-KRWDZBQOSA-N	379.500	4.757	0	1	GJAF	
O=c1cc(CN2CCCc3ccccc32)nc(SCc2ccc(Cl)cc2)[nH]1	72178421	BDNOGQIIBGCILA-UHFFFAOYSA-N	397.931	4.668	0	1	GJAF	
COc1ccc(Oc2cc(NCc3ccccc3C(F)(F)F)ncn2)cc1	82067315	NGKLTPCNCNVJCV-UHFFFAOYSA-N	375.350	4.908	0	1	GJAF	
CCCC[C@@H]1CCCCCCc2cc1c(/C=c1\[nH]/c(=C3/C=CC=N3)cc1OC)[nH]2	100303881	JFJGSGABCGVJGJ-YMTDNPRJSA-N	391.559	4.709	0	1	GJAF	in-vitro
COC(=O)c1ccc2c(c1)N=C1CC(C)(C)CC(O)=C1[C@@H](c1ccncc1)N2	100635659	VAUPIUQHWUZONE-HXUWFJFHSA-N	377.444	4.740	0	1	GJAF	aggregator
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(-c2ccc(F)c(F)c2)cc1	101124358	ZWSYVYDIGZMJAY-QZFXPTGWSA-N	395.449	4.671	0	1	GJAF	
C[C@H](NC(=O)c1cn(C)nc1Oc1cccc(C(F)(F)F)c1)c1ccccc1	103293477	XDDLTNVZGZPIOQ-ZDUSSCGKSA-N	389.377	4.722	0	1	GJAF	
CN1C/C=C\CCOc2cc(F)cc(c2)-c2ccnc(n2)Nc2cccc(c2)C1	137315425	MDPQZSCXKLJMQD-IHWYPQMZSA-N	390.462	4.797	0	1	GJAF	
O=C(Nc1cccnc1)c1cc(-c2cn[nH]c2)nc2ccc(-c3ccccc3)cc12	150178102	YYKAGQVUHIGRIN-UHFFFAOYSA-N	391.434	4.939	0	1	GJAF	
CC(=O)Oc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1	200271484	GFHABWQARIQNGB-UHFFFAOYSA-N	395.422	4.842	0	1	GJAF	
CCc1c(S(=O)(=O)NCc2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12	203662765	DQYUAGGCSUQFEM-UHFFFAOYSA-N	383.300	4.516	0	1	GJAF	
O[C@H]1C[C@@H](c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c2ccccc21	586903855	QOYVCRMOBNPPAO-MFKMUULPSA-N	397.194	4.913	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4cncc(Cl)c4[nH]3)ccc12	586917422	BPJKSIMJDNZFHS-UHFFFAOYSA-N	383.835	4.639	0	1	GJAF	
COc1cc(OC)c2nc(-c3ccc(-c4ccc(Cl)cc4)nc3O)[nH]c2c1	587077087	QPCFAMVUSQZCGI-UHFFFAOYSA-N	381.819	4.668	0	1	GJAF	
O=C(N[C@@H](c1ccccc1)c1nc2c(Cl)cnc(Cl)c2[nH]1)c1ccccc1	587221292	VNGJDZIYNOTLNC-HNNXBMFYSA-N	397.265	4.784	0	1	GJAF	
CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccnc(Cl)c3[nH]2)c(C2CC2)n1	587229310	FAGWVFGIVDMLJX-UHFFFAOYSA-N	399.882	4.575	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCCN3CCCC[C@@H]3C)cc1)O2	587395452	MGBGAHZYMOWUPH-SBUREZEXSA-N	394.515	4.537	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1nc(Cl)ccc1Br)CC2=O	587459001	VQNHWZIMPGMHLC-CQSZACIVSA-N	396.668	4.862	0	1	GJAF	
Nc1ccc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1N	587511319	OXIWDHCOOJZYSC-VWLOTQADSA-N	384.479	4.639	0	1	GJAF	
Cc1cccc([C@@]2(CCCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587529184	KTJXBFUCTMSEQC-XMMPIXPASA-N	378.468	4.989	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCSc1c(F)cccc12	587573551	ZNSRNVNCZIWQBL-GCJKJVERSA-N	394.423	4.884	0	1	GJAF	
Cc1nn(-c2ccccc2)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587580711	IZWJDHCPJYNXKY-ZJSXRUAMSA-N	398.418	4.589	0	1	GJAF	
COC(=O)C(=O)c1c(-c2c(Cl)ccc(F)c2Cl)[nH]c2cc(F)ccc12	587633627	HVKXHROUMYRWLI-UHFFFAOYSA-N	384.165	4.776	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(Cl)(Cl)Cl)N1	587682722	NESHHQLJNXZYOI-KGFZYKRKSA-N	375.496	4.708	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnc(Cl)c2Cl)N1	587706633	RIVPYCHSMZEWQR-JKYUHCHBSA-N	390.083	4.914	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccnc(C(F)F)c2)N1	587722021	XOMGHZUBQPFJTI-XYZCENFISA-N	385.227	4.719	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3cccnc3cc2F)N1	587729681	HJXKKAJKJWVUKO-APBUJDDRSA-N	389.243	4.899	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCOCc2ccccc2)N1	587794599	OXPRKDMEOFAFQM-VBKZILBWSA-N	392.312	4.945	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CCN1CCCCC1	587860464	XKTUOHVFMZNCNV-UHFFFAOYSA-N	396.318	4.772	0	1	GJAF	
CCc1nn2c(-c3ccccc3)c(-c3cc(OC)c(OC)c(OC)c3)nc2s1	653779453	KBPXQJIUXWTKMG-UHFFFAOYSA-N	395.484	4.713	0	1	GJAF	
Clc1ccccc1Sc1ncccc1[C@H]1NCCc2nc3ccccn3c21	962991354	VFOIKCYUYFHHGN-LJQANCHMSA-N	392.915	4.769	0	1	GJAF	
Cc1ccc(CCC[C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1C	962992629	LVTFHWYVQNKIHS-ROUUACIJSA-N	393.861	4.898	0	1	GJAF	
COc1cc([C@@H]2c3cccc(Br)c3CCN2C)ccc1C(F)F	963279025	DZTJZYVDVFALBK-QGZVFWFLSA-N	382.248	4.973	0	1	GJAF	
COc1ccc(-c2c(Nc3ccc4c(c3)OCO4)c3ccccc3oc2=O)cc1	1772613505	XRXQQRPQVGRKEX-UHFFFAOYSA-N	387.391	4.941	0	1	GJAF	
O=S(=O)(Nc1ccc(-c2ccc(Cl)cc2)c2cccnc12)c1ccccn1	1857594347	DGVQIZHBVQFKJK-UHFFFAOYSA-N	395.871	4.751	0	1	GJAF	
CC(C)(C)NC(=O)c1c(NC(=O)c2ccccc2O)sc2c1CCCCC2	1857761440	AEOVGNMLTZVBHQ-UHFFFAOYSA-N	386.517	4.503	0	1	GJAF	
CCCc1nnc(C[C@@H]2C[C@H](C(C)C)[C@@H](CNCc3cccnc3)C=C2C)o1	2356699504	WGWNEXHMUDGHFK-PWRODBHTSA-N	382.552	4.604	0	1	GJAF	
CCCN1CCC(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccsc2)CC1	61930197	SZEHAIXUFQFCFB-IBGZPJMESA-N	376.953	4.729	0	3	GJAF	
CCOc1ccc(Cl)c([C@@H]2C[C@H]2NC(=O)Nc2ccc(Cl)cn2)c1F	6411240	GQMFTUBBCVWGHH-ZYHUDNBSSA-N	384.238	4.604	0	1	GJAF	
Brc1ccc2c(c1)NC(c1cccnc1)=NC(c1ccccc1)=N2	6743619	PVFPRKHQSRRUHI-UHFFFAOYSA-N	377.245	4.795	0	1	GJAF	
C[C@]12CC[C@@H]3c4ccc(I)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	13606476	FJTIAPPVXZZIJJ-ZBRFXRBCSA-N	382.285	4.508	0	1	GJAF	
CCN(CC)c1ccc(NC(=O)c2c(-c3ccccc3OC)noc2C)cc1	28137233	HMSGJJOQOSKYFD-UHFFFAOYSA-N	379.460	4.757	0	1	GJAF	
COc1ccc(Cn2c3c(c4ccccc4c2=O)[C@H](OC)c2ccccc2-3)cc1	29129343	TWQLMTGBXAJYLJ-XMMPIXPASA-N	383.447	4.775	0	1	GJAF	
C[C@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O	29464231	VGRCPALIWBYEPM-NAGWZNQWSA-N	384.516	4.702	0	1	GJAF	
CC(C)C[C@@H]1C[C@]2(C=C[C@@H](C(C)C)CC2)Oc2c(C=O)c(O)c(C=O)c(O)c21	38723880	IGHWKBGONDMTMG-CKNGIIGNSA-N	386.488	4.996	0	1	GJAF	endogenous,in-man
CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21	72106038	BWLJNWKRNQHRNF-UHFFFAOYSA-N	392.543	4.890	0	1	GJAF	
O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1	84713683	ZDOSDNJHLYKAPO-UHFFFAOYSA-N	399.947	4.735	0	1	GJAF	
CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccnc2)C2=C(O)CC(C)(C)CC2=N1	103928268	TVPNLPKYQLLTKY-FQEVSTJZSA-N	388.471	4.560	0	1	GJAF	
Cc1cc(C(C)C)n(C[C@H]2CC[C@H](NC(=O)c3cc(Cl)cnc3C)CC2)n1	118641990	VFTPTHOIZIMBGU-MAEOIBBWSA-N	388.943	4.661	0	1	GJAF	
COC(=O)c1c[nH]n2c(NC3CCCCCC3)c(-c3ccc(Cl)cc3)nc12	136566737	BGJIOFRYPAESTA-UHFFFAOYSA-N	386.883	4.904	0	1	GJAF	
CCOC(=O)c1ccc(Oc2ccccc2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1	146486334	NDSAZMQUPJDUJC-UHFFFAOYSA-N	388.423	4.503	0	1	GJAF	
O=C(N[C@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21)c1ccc(Cl)cc1Cl	169349587	IPDDIRKMHXLCKE-BPAFIMBUSA-N	389.326	4.634	0	1	GJAF	
CC(=O)N1CC[C@H](c2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)C1	216008008	UHOCCIBFDJFPES-HNNXBMFYSA-N	382.847	4.522	0	1	GJAF	
COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(-c4cccc(N)c4)cc23)c1	261190748	ZAQVJEKSUCLNCU-UHFFFAOYSA-N	398.466	4.644	0	1	GJAF	
COc1cc2c3c(c1OCC=C(C)C)-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4	473153905	CTSNMJKGZFVWKN-SFHVURJKSA-N	393.483	4.521	0	1	GJAF	
O=[S@@](Cc1nc2cncc(Cl)c2[nH]1)C(c1ccccc1)c1ccccc1	586960335	OXRWROFTEVTRKY-SANMLTNESA-N	381.888	4.650	0	1	GJAF	
CCc1ccc(-c2nc3ccc(Br)nc3[nH]2)cc1Br	586975978	ASSBBCXOAKAPIR-UHFFFAOYSA-N	381.071	4.712	0	1	GJAF	
Cn1cc(-c2ncc(-c3nc4cc(Br)cc(Cl)c4[nH]3)s2)cn1	587021373	JXFIWSIVWABIQL-UHFFFAOYSA-N	394.685	4.503	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(Cc3ccc(C)c(C(F)(F)F)c3)nc2c1	587095212	RZSGIXNRASTNLC-UHFFFAOYSA-N	382.769	4.921	0	1	GJAF	
CCOC(=O)[C@@H]1Cc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)C[C@H]1C	587098476	SMZUVBWPODJNCG-RDTXWAMCSA-N	385.463	4.669	0	1	GJAF	
Cc1cc(Br)c(-c2nc3ccnc(Br)c3[nH]2)cc1F	587137930	SOKOLQNCSXXVKH-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
COc1ccc(Cl)c(-c2ccc(-c3nc4ccc(C(=N)N)cc4[nH]3)cc2F)c1	587142712	ACFZNLJOHRZVCL-UHFFFAOYSA-N	394.837	4.982	0	1	GJAF	
Nc1ccccc1-c1ccc(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)cc1	587250653	OVVTVQKMWOJZSX-UHFFFAOYSA-N	389.768	4.941	0	1	GJAF	
C[C@H](O)[C@]1(C2(C)CCCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356345	OZSFVKIZKFKNQM-WIRXAFICSA-N	398.474	4.980	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3cccc(CO)n3)cc1)CC2=O	587483435	CNIZXLXCCDDKOM-QHCPKHFHSA-N	389.451	4.606	0	1	GJAF	
CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1CN(C)C	587509260	YYQARJCSEONRLV-QHCPKHFHSA-N	379.500	4.732	0	1	GJAF	
C[C@H]1CN(Cc2ccccc2)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587517744	UAQCGRBANATHMB-IQGLISFBSA-N	375.512	4.811	0	1	GJAF	
O=C1C[C@H](c2ccc(OC[C@@H]3CCCO3)cc2)Oc2c1ccc1c2CCCC1	587536838	XAGLVESTOOXNJQ-WMZHIEFXSA-N	378.468	4.830	0	1	GJAF	
C[C@@]1(c2ccnc(C(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587552471	AEABRISNLHSPLV-UWJYYQICSA-N	383.350	4.602	0	1	GJAF	
CCC(C)(C)c1ccc(OCc2nc3cc(OC)c(C(=O)OC)cc3[nH]2)cc1	587564598	MFBXZFJZUJEOKL-UHFFFAOYSA-N	382.460	4.625	0	1	GJAF	
CC1(C)Cc2cccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2O1	587614518	CBCRAFCCFPFNPR-WMZHIEFXSA-N	388.419	4.809	0	1	GJAF	
Cc1ccc(F)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1F	587720023	QSBGZTGKHPWEPH-MGNBDDOMSA-N	384.239	4.973	0	1	GJAF	
CCCn1nc(C2CC2)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587764412	PMUSPCQYZZKJEI-WLRWDXFRSA-N	392.316	4.696	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2N2CCCC2)N1	587764464	FQYUDNCTVCQJKB-RNODOKPDSA-N	389.312	4.812	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](Cc1cccc(OC(F)(F)F)c1)N(C)[C@H](C)C2	962622805	CHKAWAPFTMUZPL-FZKQIMNGSA-N	395.421	4.763	0	1	GJAF	
CCC[C@]1([C@H](C)CC)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963177132	IAGJCOGZJRUDIP-OMXAPOSASA-N	377.834	4.999	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@]12C[C@H]1CC[C@H]2CN1C(=O)OC(C)(C)C	963233547	URNGNZZOHYGIDF-XRFWFDNBSA-N	384.564	4.958	0	1	GJAF	
Cc1ccc([C@]2(C3CCCCC3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1C	963529909	ZULFWSUMGCQRKC-DHLKQENFSA-N	393.527	4.740	0	1	GJAF	
COc1ccc(OC)c(-c2cccc([C@H](CC(=O)O)c3ncc(C)s3)c2)c1	1772600441	CLHBXWRRIDFLFM-SFHVURJKSA-N	383.469	4.742	0	1	GJAF	
Cc1ccnn1CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C	1772648650	JJXUQTMBGGJHEG-GVKWWOCJSA-N	398.591	4.780	0	1	GJAF	
CC(C)(C)c1ccc(CN2[C@@H]3CC[C@@H]2CC(c2cccc(C(N)=O)c2)C3)cc1	1772657595	VUUPLKWLEBEACC-DHIUTWEWSA-N	376.544	4.994	0	1	GJAF	
Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(NC(=O)c3ccccc3)cc12	1857633084	FEEMMLSEDLVECE-UHFFFAOYSA-N	395.418	4.693	0	1	GJAF	
COC(=O)C(=C[C@H](C[C@H](C)[C@@H]1C=C[C@](C)(O)CC1)OC(C)=O)CCC=C(C)C	2356727938	ZVQOOCHCSLVPBM-FTJYFCJYSA-N	392.536	4.507	0	1	GJAF	
CCCCn1nc2cc(C(=O)N[C@H]3CCc4ccccc43)ccc2c1OCC	8628232	ITZISJJTUNFAFL-FQEVSTJZSA-N	377.488	4.652	0	3	GJAF	
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)(C)[C@H](C)[C@@H]3O	6381606	JRIRWIZWQKILPT-XIKOKIGWSA-N	384.472	4.770	0	1	GJAF	
CCOC(=O)OC[C@@H]1O[C@@H](c2ccccc2)C=C[C@@H]1Oc1ccc(F)cc1C	7992157	JLORJGVBMNPFGV-HKBOAZHASA-N	386.419	4.751	0	1	GJAF	
CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](CC)[C@@H](C)C(=O)O)cc1	13756193	PEKLLUDLYFSROW-VQIMIIECSA-N	379.504	4.873	0	1	GJAF	
COc1ccc(-c2nc3ccc(-c4nc5cc(CN(C)C)ccc5[nH]4)cc3[nH]2)cc1	26733778	GUZYEYYUIHYSDV-UHFFFAOYSA-N	397.482	4.843	0	1	GJAF	
CC(=O)Nc1ccc([C@@H](C)NC(=S)NCc2ccc(C(C)(C)C)cc2)cc1	29465929	IMVWOUJLDNOLMZ-OAHLLOKOSA-N	383.561	4.668	0	1	GJAF	
COC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)[C@@H]2[C@H]1c1ccc(C(C)(C)C)cc1	35607413	IYUZSYMPQWBSIR-LEWJYISDSA-N	381.516	4.975	0	1	GJAF	
Fc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccccc1Cl	87613228	GGUACUDIPNNWFV-UHFFFAOYSA-N	399.857	4.593	0	1	GJAF	
COc1ccccc1-n1c(-c2ccccc2)cs/c1=N\C(=N)c1ccccn1	101691298	SKDPNWNWSXQFGZ-RDUAFVIISA-N	386.480	4.536	0	1	GJAF	
C[C@H](Sc1ccc(Cl)cc1Cl)C(=O)NCc1ccc2c(c1)OCO2	142733593	MODZWSMZEWVXPT-JTQLQIEISA-N	384.284	4.519	0	1	GJAF	
CCc1nn(Cc2ccc(OCc3cccc(C)c3)cc2)c(CC)c1CC(=O)O	168954134	YQBFZQDCOAGGDW-UHFFFAOYSA-N	392.499	4.571	0	1	GJAF	
Clc1ccc2nc(N3CCCCC3)c(-c3nn[nH]n3)c(-c3ccccc3)c2c1	205465613	FXEKONNOBJEKPB-UHFFFAOYSA-N	390.878	4.726	0	1	GJAF	in-vitro
Cc1ccccc1C(=O)NC[C@@H](c1ccc(Cl)cc1)N1CCC(F)(F)CC1	207718780	NRIXZWJOOITZCK-IBGZPJMESA-N	392.877	4.851	0	1	GJAF	
CC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@@]2(C)C=C[C@@H](C(C)C)C[C@@H]12	230066559	GCAXPYWXIWWHHT-YMPLYOIOSA-N	386.488	4.852	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2ccc(C#N)cc2)n1	299887039	YFIFTSHZYFVIKN-GQIGUUNPSA-N	391.519	4.534	0	1	GJAF	
CC[C@@H]1OCCC[C@@H]1c1nc2c(Br)ccc(Br)c2[nH]1	586911570	LRQUINFIBWZDGM-KWQFWETISA-N	388.103	4.761	0	1	GJAF	
Cc1ncsc1-c1c[nH]cc1-c1nc2c(Br)cnc(Cl)c2[nH]1	587028287	PIKBMBQSYNHRAN-UHFFFAOYSA-N	394.685	4.801	0	1	GJAF	
Cc1onc(-c2nc3nc(Cl)ccc3[nH]2)c1COc1ccc(Cl)cc1	587074955	CAOQOEDBMPRUAO-UHFFFAOYSA-N	375.215	4.807	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4c(C)nc(C)cc4[nH]3)c(F)c2)c1	587146978	DMYSURLGICIVME-UHFFFAOYSA-N	391.402	4.755	0	1	GJAF	
CN(C)/C=C\[C@]1(c2cccnc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587496882	CATZFCTVXZLTCW-VZNHHXIYSA-N	382.891	4.550	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1c(Cl)nc3sccn13)CC2=O	587499652	NWHFCJHAFSBKIH-SFHVURJKSA-N	376.865	4.588	0	1	GJAF	
CC1(C)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1Cc1ccccc1	587517913	XBQRYQOFMKXKBE-RUZDIDTESA-N	375.512	4.954	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)cc(F)c1O	587553936	BZADBNITZFVHLO-UZLBHIALSA-N	386.762	4.593	0	1	GJAF	
Cc1ccc2c(c1)cc([C@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)n2C	587577127	MEUAMEDHNBYIIO-ZJSXRUAMSA-N	385.419	4.895	0	1	GJAF	
CC[C@]1([C@@H]2CCOC(C)(C)C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587615781	HLDXNFCKHWCPDE-BIFSNJIPSA-N	382.456	4.708	0	1	GJAF	
CN(C)C1CCN(c2c(-c3c[nH]c4ccccc34)[nH]c3cc(F)ccc23)CC1	587636840	LCVMKUAUONSOCB-UHFFFAOYSA-N	376.479	4.986	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(N)cc2)(C(C)(C)C)N1	587747756	RSCPVKTWYPWODO-MPBGBICISA-N	391.328	4.994	0	1	GJAF	
CC(C)Oc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587791120	IIFRWCXFUCWXEH-HXPMCKFVSA-N	378.285	4.999	0	1	GJAF	
CC(C)Oc1cc2[nH]c(C(=O)CCc3ccccc3)nc2cc1Br	587953245	GMLHJGSLFFSQLY-UHFFFAOYSA-N	387.277	4.928	0	1	GJAF	
C[C@@H](CCNCC12CC3CC(CC(C3)C1)C2)N=c1c(F)c[nH]c2ccccc12	653715988	GQRGVRFSXSGEQV-RNXZQOMOSA-N	381.539	4.792	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)NCC2	962925325	YVPBXIZIZAVLGF-MRXNPFEDSA-N	391.359	4.816	0	1	GJAF	
CC(=O)N[C@@H](C)c1nc(-c2ccc(Oc3ccc(OC(C)C)cc3)cc2)no1	1772645544	OTIYFWUUDMWCPD-AWEZNQCLSA-N	381.432	4.513	0	1	GJAF	
Cc1cc(C(C)(C)C)oc1C(=O)N(CC(=O)NC1CCCC1)Cc1ccccc1	1361206	AVQCKIYTWRSFBC-UHFFFAOYSA-N	396.531	4.587	0	3	GJAF	
NC(=O)c1ccc2[nH]c(-c3ccc(Sc4ccc(Cl)cc4)nc3)nc2c1	3815905	YSWHGFRQNXKHII-UHFFFAOYSA-N	380.860	4.528	0	1	GJAF	
Cc1ccc(CN2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)o1	11787234	TXFBDJUNEOYEOV-QHCPKHFHSA-N	377.484	4.649	0	1	GJAF	
N[C@@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12	14957572	LHQWPYOYDRVMFI-JOCHJYFZSA-N	394.478	4.727	0	1	GJAF	
CN(C)c1ccc(-c2cc(-c3cccc(Cl)c3)c3c(N)ncnc3n2)cc1	27992798	OYPZCAFJCBIESQ-UHFFFAOYSA-N	375.863	4.660	0	1	GJAF	
CCn1c2ccccc2c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc21	40767147	KCGWIDFJMJJKAF-UHFFFAOYSA-N	380.469	4.624	0	1	GJAF	
COc1cc(C)c2c(-c3ccccc3)c(OC)cc(N[C@@H](C)CCCN)c2n1	66102757	YIFJHAICZLFTFM-INIZCTEOSA-N	379.504	4.767	0	1	GJAF	
COc1ccc([C@H]2O[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H](C)[C@@H]2C)cc1OC	86043458	AGYZMBXYRZJNNA-AHIIRKPMSA-N	388.460	4.511	0	1	GJAF	in-man
Oc1cc(O)c(-c2cc(-c3cccnc3)on2)cc1-c1cc(-c2cccnc2)on1	96930220	CGLDUJJGKLGREL-UHFFFAOYSA-N	398.378	4.532	0	1	GJAF	
CCOc1cc(=O)oc2cc(OCc3cccc(Br)c3)ccc12	103242510	WNJBKBZSHOJGCA-UHFFFAOYSA-N	375.218	4.533	0	1	GJAF	
Clc1ccc([C@H](NC2CC2)c2ccc(-c3ncnc4[nH]cnc34)cc2)cc1	103265720	RXIYBVFGNVXNEY-GOSISDBHSA-N	375.863	4.515	0	1	GJAF	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccncc2)C2=C(O)CC(C)(C)CC2=N1	104699619	LTQYDMKFESPDCY-HXUWFJFHSA-N	388.471	4.560	0	1	GJAF	
CC(C)(C)[C@@](C)(O)CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1	169332283	DPXLPSMFRLPIAE-KAKDDGLXSA-N	385.592	4.884	0	1	GJAF	
O=C(O)/C=C\c1ccccc1-c1nc2cc(Cl)cc(Br)c2[nH]1	586882611	ZZIHZXRTNDUTET-WAYWQWQTSA-N	377.625	4.744	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(C)c(C)cc3[nH]2)cc1	586949566	YUAQSPRTQNNYRZ-UHFFFAOYSA-N	391.496	4.956	0	1	GJAF	
Cc1cc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2cc1Br	587042949	WIVQRHNWMXJLHI-SJORKVTESA-N	388.334	4.580	0	1	GJAF	
FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2cccc(Br)c2[nH]1	587120935	ZZMOTDBZCWVHNW-UHFFFAOYSA-N	399.092	4.753	0	1	GJAF	
CC[C@@]1(C)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(N)ccc2O1	587511842	SMYOESHLQVHEAM-BJKOFHAPSA-N	377.484	4.960	0	1	GJAF	
C[C@@]1([C@@]23C[C@@H]4C[C@H]2C[C@@H](C4)C3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587603516	PYFWYVWZMACMRA-NTHCLHLUSA-N	376.452	4.939	0	1	GJAF	
Cc1cccc(C)c1NC(=O)c1c(C)[nH]c2c1c(Br)cc1n[nH]cc12	587622897	JDHUZBDXHUQJGN-UHFFFAOYSA-N	397.276	4.984	0	1	GJAF	
COC(=O)c1[nH]c2cc(F)ccc2c1C(=O)c1c(Cl)ccc(F)c1Cl	587633713	KHRHTOPTSHOXLV-UHFFFAOYSA-N	384.165	4.771	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC(C)(C)N(C)C(C)(C)C2)N1	587759154	DZLSJESXRUDORK-GFCCVEGCSA-N	383.349	4.601	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(/C=C\c2ccc(C=O)cc2)N1	587816389	XOIVMHMUDFDARH-IYBXPEPISA-N	388.280	4.864	0	1	GJAF	
COc1ccc([C@H](c2ccccc2)c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1	587936268	KGOFNTWSGIKVPX-IBGZPJMESA-N	376.387	4.589	0	1	GJAF	
COc1ccc([C@@H](c2ccccc2)c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1	587937180	NWZIVVMAOAQXNL-HXUWFJFHSA-N	376.387	4.589	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1ccc(C(F)(F)F)c(F)c1)N(C)[C@H](C)C2	962574114	SUKDLSCBGTXUDL-ADLMAVQZSA-N	383.385	4.828	0	1	GJAF	
Fc1cccc2c1CCN([C@H]1CCSC1)[C@@]2(c1ccccn1)c1cccs1	962713132	NVOJGMCJQKGDOM-AOMKIAJQSA-N	396.556	4.938	0	1	GJAF	
FC(F)(F)c1ccc(-c2cc(CN3CCOCC3)nn2C2CCCCC2)cc1	1857566769	LTJCIPOJBMMAOW-UHFFFAOYSA-N	393.453	4.906	0	1	GJAF	
COc1cc(C2=CCCCCc3c2ccc(OC)c3OC)cc(OC)c1OC	1857646548	DBUPRJSVJQNIIJ-UHFFFAOYSA-N	384.472	4.888	0	1	GJAF	
FC(F)(F)c1ccc(N=c2[nH]cc[nH]c2=Nc2ccc(C(F)(F)F)cc2)cc1	1911583473	CGVYNWQYPOIINV-UHFFFAOYSA-N	398.310	4.845	0	1	GJAF	
COC(=O)c1ccc(C2=NO[C@](C)(c3sc(-c4ccccc4)nc3C)C2)cc1	13660403	QEHUCFFOJIRCTI-QFIPXVFZSA-N	392.480	4.945	0	3	GJAF	
O=C(NCCCCNC(=O)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1	3082476	ORHGTLKQVUNFMR-UHFFFAOYSA-N	395.290	4.717	0	1	GJAF	biogenic
CC(C)N(C)Cc1ccc(COC(=O)[C@](O)(c2ccccc2)C2CCCCC2)o1	13602061	ADMOZAVVFFQCDE-DEOSSOPVSA-N	399.531	4.631	0	1	GJAF	
Cc1cc(NS(C)(=O)=O)c(C)c(N(Cc2ccccc2)Cc2ccccc2)c1	26290695	QXKZDERIEXFHIZ-UHFFFAOYSA-N	394.540	4.882	0	1	GJAF	
CC(C)c1nc(-c2ncn3c2CN=C(c2ccccc2)c2c(F)cccc2-3)no1	26382215	YYDSQIJVZNTZSJ-UHFFFAOYSA-N	387.418	4.536	0	1	GJAF	
Nc1nccn2c(C3CCC3)nc(-c3cccc(OCc4ccc(F)cc4)c3)c12	28885267	JZDVBZKWDYAEIW-UHFFFAOYSA-N	388.446	4.964	0	1	GJAF	
O=C(c1cc2cc(C(F)(F)F)ccc2o1)N1CCC[C@H]1CN1CCCCC1	36188024	NFFSAYCUJYADQX-INIZCTEOSA-N	380.410	4.542	0	1	GJAF	
COc1ccc(-c2ccc(C(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1	40972902	SAIZLVAZQVWGTQ-UHFFFAOYSA-N	384.453	4.681	0	1	GJAF	
O=C(O)C[C@@H](Cc1nc2cc(Br)ccc2[nH]1)c1ccc(Cl)cc1	72118569	UWFPISYSLLZSEX-LLVKDONJSA-N	393.668	4.780	0	1	GJAF	
CC[C@H](C)Cn1c(CC(C)C)nc2c(NCCc3ccccc3F)ncnc21	82180889	XAORLXUHFMIAQB-INIZCTEOSA-N	383.515	4.865	0	1	GJAF	
COc1ccc(-c2[nH]c(SC)nc2-c2cc(OC)c(OC)c(OC)c2)cc1	96906262	AKLCOZBBBPDLOV-UHFFFAOYSA-N	386.473	4.500	0	1	GJAF	
O=C1NC[C@H](c2ccccc2)C12CCN([C@H]1CCCC[C@@H]1c1ccccc1)CC2	115317320	MMAYPVADBNWURJ-SMIHKQSGSA-N	388.555	4.709	0	1	GJAF	
CCN1C/C(=C\c2ccc(C)cc2)C2=NC(=S)N[C@@H](c3ccc(C)cc3)[C@@H]2C1	169730315	OCIXNCJTHXCERG-PXBZUKNKSA-N	389.568	4.709	0	1	GJAF	
COc1ccc(-c2nc(COc3cccc(Cl)c3)nc3ccsc23)cn1	299833258	KIQMMPJQMGNVGT-UHFFFAOYSA-N	383.860	4.994	0	1	GJAF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(C(=O)N(C)C)ccc3[nH]2)cc1	586880521	ZYXADWQPJGNFCD-UHFFFAOYSA-N	399.450	4.605	0	1	GJAF	
CCc1cc(O)nc(SCc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)n1	586966254	CLGRJHJJRUCQSN-UHFFFAOYSA-N	388.802	4.585	0	1	GJAF	
Fc1cc2c(c(Cc3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)c1)OCOC2	587171880	ULCYBSWAJWFHEH-UHFFFAOYSA-N	386.732	4.832	0	1	GJAF	
O=C1c2ccc(O)cc2OC2(CCN(C3CCCC3)CC2)[C@H]1c1ccc(F)cc1	587342896	HTUPUTWRWYVGCJ-QFIPXVFZSA-N	395.474	4.667	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1nc(-c4cc(C)ccc4C)cs1)[C@@H](C2)C3=O	587453160	VFUFAWNSSXLHJA-KKSFZXQISA-N	377.465	4.924	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(Br)c(N)c1)CC2=O	587455980	IFYORULWGYZKOM-LJQANCHMSA-N	390.277	4.570	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(-c3cccc(OC)c3)no1)CC2=O	587482459	JAIJEHQNNZQOTB-HXUWFJFHSA-N	379.412	4.715	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Sc3ncccn3)o1)CC2=O	587490383	GDMLJWWAJHNYNX-QGZVFWFLSA-N	382.441	4.585	0	1	GJAF	
O=C1C[C@H](c2ccc(O)c(OC(F)(F)F)c2)Oc2c1ccc1c2CCCC1	587501370	BMOXWGFYRNHNAC-QGZVFWFLSA-N	378.346	4.876	0	1	GJAF	
CCOC(=O)c1cc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)nc1C	587518988	SHOIEUIDVJWQQG-DEOSSOPVSA-N	393.483	4.635	0	1	GJAF	
CCc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(CC)c1O	587610615	QVSDFEROPXAUBS-GBXCKJPGSA-N	390.435	4.926	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCc1sc(Cl)cc12	587616514	DEQSLHKLKGNATP-PXNSSMCTSA-N	384.840	4.910	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc3ccc(F)cc3s2)N1	587727357	BPDNYAFBQUJSRM-ZKANADHPSA-N	395.272	4.961	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]nc2-c2ccccc2)N1	587795226	NUCSMEHVDXEDKK-JEOXALJRSA-N	386.268	4.602	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(Cc3[nH]c4ccccc4c3C2)N1	587800530	BIRJETYTJPOLPH-BIBXISHDSA-N	385.280	4.598	0	1	GJAF	
COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587804276	AKKIJFPBHMYFHZ-BLVKFPJESA-N	378.285	4.703	0	1	GJAF	
COc1ccc(CC[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587810184	SQHUUOVHHGNGPD-YVEFUNNKSA-N	378.285	4.805	0	1	GJAF	
CC(=O)C[C@@]1(c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587812596	JJGUUXVAUMVHCT-RBZFPXEDSA-N	390.296	4.654	0	1	GJAF	
CCCc1cc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cs1	587869963	WKHMLRYTICYKJQ-UHFFFAOYSA-N	395.406	4.675	0	1	GJAF	
O=C([C@H]1CCCN(CC2CCCCC2)C1)n1nc2cc1Oc1ccc(F)cc1-2	587876385	RVVCGJSFLXAXRQ-INIZCTEOSA-N	383.467	4.727	0	1	GJAF	
O=C(CSc1cccc2cccnc12)n1nc2cc1Oc1ccc(F)cc1-2	587876552	TZTGUJIAFDOIKY-UHFFFAOYSA-N	377.400	4.776	0	1	GJAF	
COc1nn2cc(-c3cc4c(OCc5ccc(F)cc5)cccc4o3)nc2s1	653753066	UMJILDAIGVKKDN-UHFFFAOYSA-N	395.415	4.931	0	1	GJAF	
Fc1cccc2c1CCN([C@H]1CCSC1)[C@]2(c1ccccn1)c1cccs1	962713139	NVOJGMCJQKGDOM-KSFYIVLOSA-N	396.556	4.938	0	1	GJAF	
COc1cccc([C@]2(CCCC(=O)O)NCCc3c(Cl)cc(Cl)cc32)c1	963102811	FTYIDQPSYQHKSD-FQEVSTJZSA-N	394.298	4.646	0	1	GJAF	
CCOC(=O)c1[nH]c(C)c([C@@]2(C)NCCc3c(Cl)cc(Cl)cc32)c1CC	963112924	SYUNPDZZEREZDM-FQEVSTJZSA-N	395.330	4.778	0	1	GJAF	
FC(F)(F)c1nc2sccn2c1[C@@H]1NCCc2c(Cl)cc(Cl)cc21	963113391	RBGDCDJYJGGPPK-LLVKDONJSA-N	392.233	4.957	0	1	GJAF	
CC(=O)O[C@@H]1C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]43CCC(=O)O3)[C@@]2(C)CC1	2356646350	YSKYSQZEVNUXOX-JGPFDPTISA-N	386.532	4.957	0	1	GJAF	
Cc1ccsc1-c1nc(CSCC(=O)NCc2cccs2)c(C)o1	5057733	YMFOJQZRXUEGDU-UHFFFAOYSA-N	378.544	4.631	0	1	GJAF	
Cc1ccccc1-c1c(C(=O)N(C)Cc2ccccc2)n(C)c(=O)c2ccccc12	13742627	PKPZVRMFRWAKJD-UHFFFAOYSA-N	396.490	4.786	0	1	GJAF	
CN(CCc1ccccc1)C(=O)Cc1ccc(OCc2cccc(F)c2)cc1	27211509	APJNLELNZZAPFA-UHFFFAOYSA-N	377.459	4.648	0	1	GJAF	
CC(C)CN1C(=O)CS[C@H]1c1ccncc1-c1ccc(Br)cc1	28819650	AAVFOEZVLSCOIZ-SFHVURJKSA-N	391.334	4.741	0	1	GJAF	
Clc1ccc(COc2ccc(Br)cc2CN2CCOCC2)cc1	28822076	JUKUHNUKMFGLIK-UHFFFAOYSA-N	396.712	4.514	0	1	GJAF	in-vivo
C[C@@]1(c2ccc(Br)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O	28978464	OISHCFVZAWAQKY-INIZCTEOSA-N	399.071	4.849	0	1	GJAF	
Cc1ccc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2-c2ncccc2Cl)cn1	40395123	BUSSQQRPMMHCBN-SJORKVTESA-N	399.901	4.580	0	1	GJAF	
COc1cc(C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C/[C@H](O)[C@@H]2C(C)C)ccc1O	43604220	OLJDCWYDXLXFJK-PIXCMOAXSA-N	388.504	4.636	0	1	GJAF	
Cc1ccc(C(=O)Nc2ccc(C)c(O[C@@H]3CCN(Cc4ccco4)C3)c2)cc1	45168996	LRUPCUYKFUMZBL-JOCHJYFZSA-N	390.483	4.802	0	1	GJAF	
Cc1cc(N)nc(CCc2ccc3cc(CCc4cc(C)cc(N)n4)ccc3c2)c1	71329083	GMLDOJCIZDOHGB-UHFFFAOYSA-N	396.538	4.981	0	1	GJAF	
CN(C)C(=O)c1ccc(Nc2nccc3c2cc(-c2cccc(F)c2)n3C)cc1	82082348	FBSSSLKNWXXFRP-UHFFFAOYSA-N	388.446	4.825	0	1	GJAF	
CC(C)CNCc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1	96174001	JFMFLGHKPXKDQT-UHFFFAOYSA-N	396.498	4.799	0	1	GJAF	
O=C(NCc1cccc(C(F)(F)F)c1)c1cccc2c1cnn2-c1ccccc1	115677092	APQXVIPUAMCGKJ-UHFFFAOYSA-N	395.384	4.974	0	1	GJAF	
CCc1ccc(-c2ccc(C(=O)NCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1	149137507	BVNBRKOALNETGX-SFHVURJKSA-N	386.495	4.523	0	1	GJAF	
COc1ccc(C2=NN(c3nc(O)cs3)[C@@H](c3ccc(Cl)cc3)C2)cc1	169726254	IQHQBPXIDRMFMS-QGZVFWFLSA-N	385.876	4.866	0	1	GJAF	
COc1ccc(OC(=O)[C@H]2[C@H](c3ccc(Cl)cc3)C[C@H]3CC[C@H]2N3C)cc1	253641827	UHKQIPANFISESU-RCOXNQKVSA-N	385.891	4.521	0	1	GJAF	
COC(=O)c1ccc2c(c1)-c1nc3ccc(O)c4c3c(c1C2)-c1ccccc1C4=O	586992653	RBYLEUSULINWRE-UHFFFAOYSA-N	393.398	4.510	0	1	GJAF	
COC(=O)c1cc2[nH]c(-c3c(-n4cccc4)sc4c3[C@@H](C)CCC4)nc2cn1	587031089	OIXOFOIWNKSWHE-LBPRGKRZSA-N	392.484	4.704	0	1	GJAF	
O=C1COc2cc3[nH]c(Cc4ccc(-c5ccccc5Cl)cc4)nc3cc2N1	587062724	JXUWARQJJDAQOI-UHFFFAOYSA-N	389.842	4.805	0	1	GJAF	
COc1cc(F)ccc1-c1cccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)c1	587159297	PCASRRXHMHVLEJ-UHFFFAOYSA-N	376.387	4.667	0	1	GJAF	
Cc1cccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)[nH]c12	587231983	JZVABEXKSFVDAM-UHFFFAOYSA-N	378.476	4.835	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cnc4ccccc4c3[nH]2)c1	587242381	UNJWZHDZRZFQHL-UHFFFAOYSA-N	376.416	4.831	0	1	GJAF	
COC(=O)c1ccc(-c2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)s2)cc1	587411108	RETUMSUXRAKZDF-GOSISDBHSA-N	393.464	4.799	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)([C@H](OC)c1ccccc1)[C@@H](C2)C3=O	587439090	JGMRNOBFHWZOAK-AMDXRBSFSA-N	386.447	4.726	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCCN(Cc3ccccc3)C1)CC2=O	587477416	XWGHJZGWYQUAMY-XMMPIXPASA-N	379.500	4.735	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1sc(N3CCCCC3)nc1C)CC2=O	587493028	FOPQZNNFFAIDOZ-GOSISDBHSA-N	386.517	4.806	0	1	GJAF	
C[C@H]1CN(Cc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587516237	AWZNPQSIEIBIOE-AVRWGWEMSA-N	375.512	4.811	0	1	GJAF	
CC[C@@]1(Cc2ccc(OC)c(OC)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587526970	TXQBMRCGPICNOU-XMMPIXPASA-N	380.484	4.939	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cncnc2)cc1	587584534	AWYCGCDIBFJENV-ZJSXRUAMSA-N	396.402	4.552	0	1	GJAF	
CCCC[C@]1(CCCCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587604645	UYSSDPKRDLPNAD-NZQKXSOJSA-N	398.455	4.928	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(F)c(F)cc(F)c2F)N1	587714756	BKLQHQWQPIVRDU-XABCROFNSA-N	392.165	4.768	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(F)c(F)cc2F)N1	587720134	RFFHOTQLAQQQLO-RBHXEPJQSA-N	388.202	4.803	0	1	GJAF	
COc1cccc2cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)[nH]c12	587805985	UEJOGRIXMFEDIU-GIGQVBGESA-N	389.268	4.702	0	1	GJAF	
CC(=O)[C@H](c1ccccc1)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587813782	PUFSAMJGANYIHH-NXXCRTJYSA-N	390.296	4.710	0	1	GJAF	
CC(C)C(=O)[C@H]1CCCC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587824468	WZANEDQHTNADLH-BBEGDGIKSA-N	382.317	4.733	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1csc(-c2cccs2)n1	587873195	VUDVQWLQGYUMJQ-UHFFFAOYSA-N	399.472	4.961	0	1	GJAF	
Cn1ccc([C@]2(C)c3cccc(F)c3CCN2[C@H]2CCSC2)c1C(F)F	962712217	QOFSUHHOBPAHTL-RBZFPXEDSA-N	380.479	4.729	0	1	GJAF	
CN1CCc2c(Br)cccc2C12C=CN(Cc1ccccc1)C=C2	963280679	OJWUIWPQDNQNJP-UHFFFAOYSA-N	381.317	4.676	0	1	GJAF	
CC(C)c1nccc([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)n1	963832085	KTKLQHPMWKZFEM-DEOSSOPVSA-N	398.510	4.895	0	1	GJAF	
COc1ncccc1-c1[nH]c(Cc2ccc(O)cc2)c2oc3ccccc3c(=O)c12	1772650647	HPLCNNLBPGXHEU-UHFFFAOYSA-N	398.418	4.641	0	1	GJAF	
O=C(Nc1ccc(F)c(F)c1F)N[C@@H]1C2C[C@H]3C4CC5C[C@@H]3C1[C@H](C5)[C@H]4C2	1857563016	FLJJJURHPHFJLH-BIXUGTKTSA-N	376.422	4.542	0	1	GJAF	
COc1ccc(N=c2[nH]c(N(CC(C)C)CC(C)C)ncc2F)cc1Cl	1857605850	DWVCDIMZINSTNN-UHFFFAOYSA-N	380.895	4.562	0	1	GJAF	
Fc1ccc(OCCCCOc2ccc(Cl)cc2)c(F)c1-c1cnn[nH]1	1857646756	LBMHCLJRDPRKAR-UHFFFAOYSA-N	379.794	4.641	0	1	GJAF	
COc1c(C)n(OC)c2c(c1=O)[C@H](CCCCCc1ccccc1)CC[C@@H]2OC	2356335913	HBUDYOSKHDWTOS-UXHICEINSA-N	399.531	4.592	0	1	GJAF	
CCCCCCC1=NOC[C@]1(C)C(=O)NCc1ccc(OC(F)(F)F)cc1	4274754	RZVPLFBUTZUVPV-SFHVURJKSA-N	386.414	4.564	0	1	GJAF	
O=C(C1CC1)N1CCC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)CC1	5146098	QDGUHJLXJSWWJS-UHFFFAOYSA-N	383.495	4.968	0	1	GJAF	
Cc1c(-c2ccccc2)[nH]c(=O)n1C1CCN(Cc2ccc(Cl)cc2)CC1	13799240	FNWIXECQKCBEDQ-UHFFFAOYSA-N	381.907	4.642	0	1	GJAF	
Cc1c(C(=O)/N=c2\cc(C(C)(C)C)n(C)n2CC2CC2)cccc1C(F)(F)F	29125315	WMQVQLOKVOAXEW-XIEYBQDHSA-N	393.453	4.602	0	1	GJAF	
CCCCN1C(=O)O[C@H](COC(=O)Cc2ccccc2)[C@H]1CC1CCCCC1	40566154	QDRSEPBCWSDZRF-NHCUHLMSSA-N	387.520	4.732	0	1	GJAF	
Nc1c2c(nc3ccc(C(=O)Nc4ccc(Br)cc4)cc13)CCCC2	45187900	XAVMUXFMXMILFI-UHFFFAOYSA-N	396.288	4.711	0	1	GJAF	
Cc1ccc2oc(=O)cc(N3CCN(c4cc(Cl)ccc4Cl)CC3)c2c1	49850469	NSYOJLMKPLJJCW-UHFFFAOYSA-N	389.282	4.735	0	1	GJAF	
COc1ccc(F)cc1-c1noc(-c2cnc(N3CCCC[C@@H]3C)c(C)c2)n1	59226402	JBOJVPKJOBWKEB-AWEZNQCLSA-N	382.439	4.634	0	1	GJAF	
CC(C)Nc1cc(-c2[nH]c([S@](=O)C(C)C)nc2-c2ccc(F)cc2)ccn1	71297096	LHMWWTJHYWIHMU-MHZLTWQESA-N	386.496	4.614	0	1	GJAF	
COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3ccc(Cl)cc3)ccc1O2	95578679	DXRYFIGXKYTLSD-QFIPXVFZSA-N	392.842	4.710	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(-c2cc(F)cc(F)c2)cc1	101124034	PTFCHFCOVWPZNY-YBFNAIOOSA-N	395.449	4.671	0	1	GJAF	
CCc1ccccc1Cc1c(=O)[nH]c(=O)[nH]c1[C@H]1CC[C@@H](c2ccccc2)CC1	101598470	XGZGZXCJJBENKK-MXVIHJGJSA-N	388.511	4.658	0	1	GJAF	
CC1=C2C(=O)O[C@H]3[C@H]4[C@@H](CC/C(C)=C/CC[C@]45CO5)[C@]34CC[C@H]([C@H]24)C(C)(C)O1	140343015	VXAKHVQYDKQNTK-WZXHDPICSA-N	384.516	4.543	0	1	GJAF	
CCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1	261168371	SKIYXMOTQIREJJ-XUTJKUGGSA-N	398.591	4.666	0	1	GJAF	
CCCC(Br)(CCC)c1nc2ccc(Br)nc2[nH]1	586971204	OUIALQYNBKEHFT-UHFFFAOYSA-N	375.108	4.911	0	1	GJAF	
C[C@]12Cc3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C=C1CCCC2=O	586991698	VQXUCHAVNXBYJU-VWLOTQADSA-N	381.431	4.851	0	1	GJAF	
COc1cccc2c1-c1nc3ccc(O)c4c3c(c1CC2)-c1ccccc1C4=O	586992577	PNRVLJQBMFGTEV-UHFFFAOYSA-N	379.415	4.926	0	1	GJAF	
Cc1nc(Br)sc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587010839	HQWRYSSFJYZPHH-UHFFFAOYSA-N	380.164	4.915	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3cc(F)c(C)cc3Br)[nH]c2c1	587137903	RQIPAEDQJIWIFW-UHFFFAOYSA-N	377.213	4.617	0	1	GJAF	
COc1cc(F)ccc1-c1cccc(Cc2nc3cc4nc(O)[nH]c4cc3[nH]2)c1	587159163	KXYNMLONSSJKHF-UHFFFAOYSA-N	388.402	4.550	0	1	GJAF	
COc1cc(F)ccc1-c1cccc(Cc2nc3cc(F)cc(C(=O)O)c3[nH]2)c1	587159262	OGMZVSIFPQLOQH-UHFFFAOYSA-N	394.377	4.806	0	1	GJAF	
Fc1ccc(I)cc1-c1nc2ccc3ncccc3c2[nH]1	587182023	BPLMYXIYYHPBLS-UHFFFAOYSA-N	389.171	4.522	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)CC2(CC3)OCCO2)c1	587367038	WZZHSOMISSLYCR-UHFFFAOYSA-N	387.435	4.888	0	1	GJAF	
COc1ccc([C@@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cc1OC	587397783	BDUIHQKADLXFKK-DEOSSOPVSA-N	389.451	4.503	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccccc1OCc1ccccc1F)[C@@H](C2)C3=O	587425697	GRBAAXWUMAYXAC-UUOWRZLLSA-N	390.410	4.902	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Cl)c(OC)c(OC)c1)CC2=O	587462291	XHIXQTOGRCWRFW-QGZVFWFLSA-N	376.836	4.722	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC(F)F)c(OC)c1)CC2=O	587464971	DBOCNDZYDNNLHL-QGZVFWFLSA-N	378.371	4.661	0	1	GJAF	
CCOC(=O)[C@@H](c1ccccc1)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587521369	CQUWMWWZIQOOJW-ZJSXRUAMSA-N	378.468	4.636	0	1	GJAF	
CCOC(=O)Cc1cccc(CC[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587521656	DSLHEBOVKUZEDT-HXUWFJFHSA-N	392.495	4.638	0	1	GJAF	
COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Cl)c1	587547049	SBHMLWQWCFMMRP-GHTZIAJQSA-N	382.799	4.757	0	1	GJAF	
CC[C@@]1(c2ccccc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587599824	HVMSFXRGFBZIIS-REWPJTCUSA-N	376.408	4.668	0	1	GJAF	
CC(C)(C)c1ncc([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cn1	962634066	HDHRPQZSQGIVFE-LADGPHEKSA-N	398.554	4.610	0	1	GJAF	
COc1ccc2c(c1)[C@@H](c1ccc(CO)c(F)c1)N(Cc1ccc(F)cc1)CC2	963301044	KIFSPMWTIKPXSM-XMMPIXPASA-N	395.449	4.613	0	1	GJAF	
c1ccc(Cc2cc3c(s2)C[C@H]2c4cc5c(cc4CCN2C3)OCO5)cc1	1857641891	OEZUXQPIXDFURS-FQEVSTJZSA-N	375.493	4.723	0	1	GJAF	
c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cn2-c2ccccc2)cc1	13491635	RULCKCZJCPRPHI-UHFFFAOYSA-N	394.522	4.862	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H]1C[C@H](C(C)C)C=C[C@@]1(C)O2	15210063	YGCRQAOHADEOEC-GGOJBBCOSA-N	386.488	4.681	0	1	GJAF	endogenous,in-man
O=C1Nc2c(ncn2Cc2ccccc2)[C@@H](C(F)(F)F)N1Cc1ccccc1	27640947	WTFNDODRCHYDGZ-KRWDZBQOSA-N	386.377	4.583	0	1	GJAF	
COc1ccc(-c2ccc(=O)n(CCCCCCc3ccccc3)n2)cc1OC	28522015	TZLDNYQGARHUED-UHFFFAOYSA-N	392.499	4.731	0	1	GJAF	
CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	29240115	GKKBZWLPMWUEGE-VEWWAGGTSA-N	387.564	4.935	0	1	GJAF	
CCCN(CCC)c1cc(C)nc2c(-c3ccc(OC)cc3OC)c(C)nn12	29402992	YGIHMRSIPWHSFR-UHFFFAOYSA-N	382.508	4.657	0	1	GJAF	
Cc1csc(-c2cc(-c3ccoc3)c3n(c2=O)CCCc2ccncc2-3)n1	29406248	DSKYZAOKCWQIRI-UHFFFAOYSA-N	375.453	4.548	0	1	GJAF	
CC(=O)NCC(CCN1[C@H](C)CCC[C@H]1C)(c1ccccc1)c1ccccc1	29548447	ZCSGMLMXLUHPPV-NHCUHLMSSA-N	378.560	4.762	0	1	GJAF	
CCCCC[C@H](c1ccc(O)cc1O)c1cc(Br)c(O)cc1O	73195753	QEZDOEXLTZNSKA-GFCCVEGCSA-N	381.266	4.984	0	1	GJAF	
O=C1C[C@@H](NC(=O)Oc2ccccc2)[C@H](Sc2ccc3ccccc3c2)C1	201443369	CREDABNJIPJMOM-NHCUHLMSSA-N	377.465	4.821	0	1	GJAF	
COc1ccc(NC(=O)Nc2cc([C@H]3C[C@@H]3C)nn2Cc2ccccc2)cc1	299829090	SYTFCMROCOQUQX-KXBFYZLASA-N	376.460	4.707	0	1	GJAF	
CN=c1[nH]c(C)c(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3)C2)s1	473119426	AVVWQPWDGOCZPU-SFHVURJKSA-N	382.920	4.924	0	1	GJAF	
O=C(O)c1cccnc1SCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1	586966451	DYIBQNZEVKOGKD-UHFFFAOYSA-N	387.770	4.621	0	1	GJAF	
CCCC(Br)(CCC)c1nc2cncc(Br)c2[nH]1	586971733	XBGQMDTUBPLWPR-UHFFFAOYSA-N	375.108	4.911	0	1	GJAF	
COc1cc(/C=C/c2nc3ccc(CO)cc3[nH]2)cc(Cl)c1OCC(C)C	587046006	BUKFMPRIIPDTMD-FNORWQNLSA-N	386.879	4.922	0	1	GJAF	
C[C@]1(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)C=C(c2ccccc2F)NO1	587155225	IOLBYFJYNRJIRS-QGZVFWFLSA-N	381.304	4.651	0	1	GJAF	
CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2ccc3c(c2[nH]1)CCCC3	587198705	QRDCCAICFONIFQ-UHFFFAOYSA-N	396.494	4.968	0	1	GJAF	
Fc1ccc(I)cc1-c1cc2c3c(cccc3n1)CC2	587213449	SJZJURUQAQEODF-UHFFFAOYSA-N	375.184	4.744	0	1	GJAF	
CCCn1ncc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587338259	BYSCMIAPRIGPDY-JTHBVZDNSA-N	394.446	4.721	0	1	GJAF	
Cc1cc2c([nH]1)CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350593	XIHDFAYHGUZAAQ-JTHBVZDNSA-N	377.415	4.759	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(Br)c1OC(F)F)O2	587381686	HXTNSXZPKXWRTI-CQSZACIVSA-N	398.203	4.648	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cccc(F)c1F)[C@@H](C2)C3=O	587425989	JLLMSLYSCLUMTA-GAJHUEQPSA-N	378.374	4.665	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCc3c1cnn3-c1ccccc1)CC2=O	587479569	UKJAJGHHAWYNOW-XMMPIXPASA-N	388.467	4.727	0	1	GJAF	
C[C@]1(c2ccc(N)c(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587505756	VLAQYPBVZWRQLE-HXUWFJFHSA-N	386.289	4.791	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@](C)([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1	587517367	MAAKQSAKEOUGQH-XXBNENTESA-N	385.504	4.546	0	1	GJAF	
Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(F)ccc21	587571891	SDZPWBGQYODNCG-REWPJTCUSA-N	389.382	4.726	0	1	GJAF	
COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(Cl)c1	587698873	VVFSEEJXACYOTQ-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3ccc(F)cc32)N1	587729936	IIVKLCRJNHPYRL-JEOXALJRSA-N	378.260	4.841	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](N=O)[C@@H]1CC[C@@]2(C)C1(C)C	587738601	BSBBHZFUMDJHAF-FTOJYNHCSA-N	395.316	4.909	0	1	GJAF	
Cc1c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C(C)(C)C	587762079	DGEVOKLWMRBEFV-JEOXALJRSA-N	394.332	4.646	0	1	GJAF	
Cc1nn(C2CCCC2)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587764502	QQBHDESWQOLXHV-WLRWDXFRSA-N	392.316	4.832	0	1	GJAF	
CC(=O)c1cccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587815171	KIAMIRUXLQXENH-NSPYISDASA-N	376.269	4.589	0	1	GJAF	
COc1cc(COc2ccc(CCC(=O)O)c(F)c2)cc(-c2c(C)noc2C)c1	653852008	ZYOYCYZGONINLQ-UHFFFAOYSA-N	399.418	4.702	0	1	GJAF	
CON/C=C\[C@]1(c2ccc(-c3ccccc3)cc2)NCCc2cc(C)c(F)cc21	962088053	CBKAIEKLEWVPKW-QTBBWUCDSA-N	388.486	4.855	0	1	GJAF	
COc1c(F)cccc1[C@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1	962703569	NEUHNOGRBACDKL-QKKBWIMNSA-N	375.484	4.601	0	1	GJAF	
C[C@@]1(CCSc2ccc(F)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962732283	YYRQKSXZFIMNJZ-MJGOQNOKSA-N	397.437	4.869	0	1	GJAF	
O=C(NC12CC3CC(CC(C3)C1)C2)c1c(F)c2ccccc2n1CCCCCO	1772587631	LZIQMZLSUFZQMT-UHFFFAOYSA-N	398.522	4.642	0	1	GJAF	
CCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccccc1	1857614858	JPIZSDGAKBTNCX-UHFFFAOYSA-N	395.547	4.926	0	1	GJAF	
CSc1ccc([C@@H]2c3c(n[nH]c3C)Oc3nc4c(c(N)c32)CCCC4)cc1	1857752420	OQQWRJDNABQZIU-QGZVFWFLSA-N	378.501	4.582	0	1	GJAF	
CC(C)CN1CC2=C(CC[C@@H]3[C@]2(C)CC[C@H]2[C@@]3(C)CCC[C@@]2(C)C(=O)O)C1=O	2356786612	AZUGYDYPHNUFTF-GLUARIRHSA-N	387.564	4.889	0	1	GJAF	
C[C@H](O)c1ccc(Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3=O)cc1	13322099	YCOTUQMQORMKOG-QKKBWIMNSA-N	376.408	4.944	0	1	GJAF	biogenic
Fc1ccc2c3c1S/C(=C\c1cccnc1)[C@]3(C(F)(F)F)NC(S)=N2	26257861	OKSHTPPOIIFEGH-FTXNUJCXSA-N	383.395	4.646	0	1	GJAF	
COc1ccc(C(=O)c2sc(Nc3ccc(F)cc3)c(C(=O)O)c2C)cc1	28713191	NHHBICWLKYYKRQ-UHFFFAOYSA-N	385.416	4.877	0	1	GJAF	
CN(CCCCOCC(=O)O)c1cc(-c2ccccc2)c(-c2ccccc2)cn1	28825569	LMUVWKFSJLIMCF-UHFFFAOYSA-N	390.483	4.733	0	1	GJAF	
Fc1cc(F)c2nc(-c3ccc(-n4cncn4)cc3)n(Cc3ccccc3)c2c1	43020328	CZXUTUDJBUQTPZ-UHFFFAOYSA-N	387.393	4.611	0	1	GJAF	
COc1cc(CCNC(=O)[C@@H](C)c2cccc(Oc3ccccc3)c2)ccc1O	43079490	WCAAAJXHAOSPEN-KRWDZBQOSA-N	391.467	4.656	0	1	GJAF	
CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCc4cn[nH]c43)cc2)n1	43195801	BZQGYQLMMTVEDK-UHFFFAOYSA-N	377.536	4.981	0	1	GJAF	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1ccc(Cl)cc1	45496017	ZJDUWSIAAZAEMD-RHSMWYFYSA-N	393.314	4.546	0	1	GJAF	
CC1(C)CC[C@@]2(CC[C@H]3[C@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@@]32C)OC1=O	55398682	YVAJWBACBRSVPR-PDULFCFVSA-N	395.543	4.744	0	1	GJAF	
CC(=O)NCCC1=C(c2ccc(C(C)(C)C)cc2)Cc2ccc3c(c21)CCO3	71319418	HGMZZYFYERWUDL-UHFFFAOYSA-N	375.512	4.912	0	1	GJAF	
CCNc1nc(NCCCCc2ccccc2)nc2cc(OC)c(OC)cc12	82131630	ZTLSHYLLTYSEJM-UHFFFAOYSA-N	380.492	4.514	0	1	GJAF	
CCN(CC)CCCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1	96922427	GBUGFRSLJQGEDK-UHFFFAOYSA-N	377.435	4.720	0	1	GJAF	
O=c1c(C(F)(F)F)c(N2CCC(c3ccccc3)CC2)ccn1CC1CC1	115092670	UTDUPZRTTJVHAB-UHFFFAOYSA-N	376.422	4.661	0	1	GJAF	
C[C@H]1CN(CCc2cccs2)CC[C@H]1N(C(=O)c1ccco1)c1ccccc1	261079547	BLTSMIPUZBPCHW-GHTZIAJQSA-N	394.540	4.941	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccncc3F)CC2)CC1	261086443	CQCCAPSYZQABGD-IYARVYRRSA-N	392.515	4.911	0	1	GJAF	
CC(=O)[C@H](c1ccccc1)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586991131	JLKUFENXPSBZSX-JOCHJYFZSA-N	379.415	4.873	0	1	GJAF	
Cc1ccc2c(ccc3nc(-c4csc(CNC(=O)OC(C)(C)C)n4)[nH]c32)n1	587014805	ZKNVJDVVCVXTEA-UHFFFAOYSA-N	395.488	4.568	0	1	GJAF	
C[C@@H](O)c1ncc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)s1	587022098	NORGUIACSCDYDG-RXMQYKEDSA-N	381.301	4.777	0	1	GJAF	
Cc1cncc2nc(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c12	587069470	BQOPUPYLFVPMAD-HNNXBMFYSA-N	386.883	4.728	0	1	GJAF	
Clc1cnn(COc2cccc(-c3nc4ccc5ncccc5c4[nH]3)c2)c1	587082801	WVTVVMIVNWCMSD-UHFFFAOYSA-N	375.819	4.665	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Br)ccc1OC(C)C)O2	587379169	ZVXRZKVIOPHTEN-GOSISDBHSA-N	390.277	4.833	0	1	GJAF	
CC[C@@]1(c2ccc(C(F)(F)F)cc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587422910	WBZKIUROIKKIER-KUHUBIRLSA-N	380.337	4.906	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1sc(-c4cccc(F)c4)nc1C)[C@@H](C2)C3=O	587429733	WSYGFFAYBLPZLX-KSFYIVLOSA-N	395.455	4.929	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCc3c(Br)cccc31)CC2=O	587458203	HPOOPLGLZQHCEV-FQEVSTJZSA-N	387.273	4.914	0	1	GJAF	
O=C1C[C@@H](c2cn3ccc(Br)cc3n2)Oc2c1ccc1c2CCCC1	587497075	JUPRBVBQVPWOLQ-SFHVURJKSA-N	397.272	4.682	0	1	GJAF	
Nc1ccc2c(c1)C(=O)c1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587508901	GDIQVQVJIXKZRQ-AREMUKBSSA-N	395.458	4.601	0	1	GJAF	
CCn1c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)nc2ccccc21	587756868	MOLVEZCLIDQYBR-ZMZPIMSZSA-N	388.284	4.581	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(-c3ccccc3)nc2)N1	587772182	DUMARXABZQZCAT-BLVKFPJESA-N	398.279	4.669	0	1	GJAF	
CC(C)CCOc1cc2nc(CCOCC3CC3)[nH]c2cc1Br	587784711	VDIBBTFDXDQSAH-UHFFFAOYSA-N	381.314	4.719	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc(-c4cccc(OC)c4O)[nH]c3c2)cc1	587787548	XIVHXYJEQWVHJR-UHFFFAOYSA-N	390.395	4.523	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2n[nH]cc2-c2ccccc2)N1	587793103	JSOSSRPJEQVXNB-BBATYDOGSA-N	386.268	4.602	0	1	GJAF	
COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1OC	587805558	GILYKLIYWFZXBB-YPMLDQLKSA-N	394.284	4.537	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1ccsc1	587866945	NGVPRAWAQICUPV-UHFFFAOYSA-N	380.391	4.912	0	1	GJAF	
COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3F)n12	653786683	JOKHDDDMDHGDNV-UHFFFAOYSA-N	399.429	4.771	0	1	GJAF	
COc1cccc([C@]2(c3cc(C)ccn3)NCCc3c2sc(C)c3C)c1OC	963027505	QCLVQEWKLHXHEL-HSZRJFAPSA-N	394.540	4.523	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@@]3(C)c1ccc(-c2cccnc2)s1	963061672	UWXPNMLVIOBJDB-QHCPKHFHSA-N	387.508	4.776	0	1	GJAF	
O=C(O)[C@@H]1C=C[C@@H]2C[C@@H]3[C@H](CCC=CCc4ccc(O)cc4)[C@@H]4C=C[C@@H]1[C@@H]2[C@@H]43	2356366881	RXMUISGAZDNEGX-MCXZFIIRSA-N	376.496	4.842	0	1	GJAF	
CC=CC=CC=C1[C@H](OC)O[C@](C)(OC)[C@@H]1OCc1c(O)cccc1CCC	2356542660	AUBCKIXAYUWPAW-ZLNRFVROSA-N	388.504	4.654	0	1	GJAF	
CCCN(CCC)[C@@H]1CCc2cc(CCc3ccc(C(N)=O)cc3)ccc2C1	27329049	DLERAOZJAKJMFQ-XMMPIXPASA-N	378.560	4.550	0	1	GJAF	
N[C@H]1CCC[C@@H](N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1	28826313	PWHUNEYTGAIZLZ-FCHUYYIVSA-N	389.543	4.789	0	1	GJAF	
O=C(Cc1ccc(O)cc1)n1cc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1	28969862	ANCFAUCOYOMNJZ-UHFFFAOYSA-N	385.419	4.822	0	1	GJAF	biogenic
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)N1CCOCC1	29564299	GXHVTICPRAZQHP-HYKHEFRPSA-N	389.580	4.962	0	1	GJAF	
CCC[C@H](Nc1cncc(-c2ccc(O)c(OC(C)C)c2)n1)c1cccnc1	43019040	NHKSOCIZPLQPON-SFHVURJKSA-N	378.476	4.985	0	1	GJAF	
O=C(c1ccc(F)cc1F)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)no1	71341457	ANJUXADOTBHXPQ-QGZVFWFLSA-N	387.361	4.521	0	1	GJAF	
O=C(c1cnc(NC2CCCCC2)nc1-c1ccc(F)cc1)N1CCCCC1	82140397	QOQBSSVSYPUTRG-UHFFFAOYSA-N	382.483	4.653	0	1	GJAF	
CCCCNc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2cccc(C)c2)n1	82146055	YELUKLDCFPTGDX-HDICACEKSA-N	380.536	4.782	0	1	GJAF	
CCCCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2	84633639	QPJKBABGLJDUQY-UHFFFAOYSA-N	392.475	4.657	0	1	GJAF	
CCC[C@H](OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)P(=O)(OC)OC	103212395	PVCRHHDYWIOISS-QMTHXVAHSA-N	399.207	4.916	0	1	GJAF	
Cc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3F)c2c1	117429187	DYGYHFMGUUCRQF-UHFFFAOYSA-N	381.842	4.657	0	1	GJAF	
Cc1ccccc1[C@@H](Cc1ccccc1O)N1CCN(C2CCCCC2)CC1	169317919	HMGWDSGRYVKMPH-XMMPIXPASA-N	378.560	4.935	0	1	GJAF	
CC(C)OC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(Cl)c(Cl)c1	169369479	YAFWAMJYNVYDSO-KTKGJENMSA-N	380.315	4.811	0	1	GJAF	
Cc1ccc([C@@H]2[C@H]3C(=NCCN=C3c3ccccc3)C(=O)N2c2ccccc2)cc1	169689896	KZCOHOYWSZQKDL-RCZVLFRGSA-N	393.490	4.643	0	1	GJAF	
CC1=CC[C@H]2[C@@H](CC[C@H](O)C2(C)C)[C@]1(C)COc1ccc2ccc(=O)oc2c1	238789274	SFOGGSRHTFZOTM-FPRSRYDQSA-N	382.500	4.941	0	1	GJAF	
COc1cc(C(=O)c2ccn(-c3ccc(OC(C)C)cc3)c2)cc(OC)c1OC	299830527	WMKYMINPWYCILQ-UHFFFAOYSA-N	395.455	4.521	0	1	GJAF	
COc1cncc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c12	587068690	XASUQABNCAMULZ-UHFFFAOYSA-N	391.818	4.733	0	1	GJAF	
Cc1c(F)ccc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c12	587258857	VBBGEODCEQWSDQ-SFHVURJKSA-N	376.435	4.582	0	1	GJAF	
CC1(C)C[C@]2(CC[C@@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587347943	BSHMLTACRGPBIN-FHJLPGHOSA-N	398.430	4.540	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCOc3ccccc32)[C@@H]1c1ccc(F)cc1	587355137	CLUQEMJAOJYWHF-FYYLOGMGSA-N	376.383	4.568	0	1	GJAF	
Cc1nc2c(s1)[C@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587370390	AUVHXNWRBFRCML-DENIHFKCSA-N	395.455	4.887	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(Cl)c(N)c(C(F)(F)F)c1)O2	587380368	DNMDJPFYELDYCU-KRWDZBQOSA-N	384.785	4.712	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccc(O)c(C)c4)s1)[C@@H](C2)C3=O	587453776	YXOPKMNNBLGHOD-OYHNWAKOSA-N	378.449	4.926	0	1	GJAF	
CC(C)(C)c1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccn1	587590054	WYDCPFXQACAPQC-KNQAVFIVSA-N	375.424	4.788	0	1	GJAF	
CSC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608499	REWLZLBXZAJFHP-KNQAVFIVSA-N	378.449	4.612	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cc(Cl)c(N)cc32)N1	587702227	VZEMFZQFXXJSCK-DYBLOJMWSA-N	395.703	4.548	0	1	GJAF	
COc1ccc(F)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587721466	VXNIHKPHVLYLLT-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](/C=C/N(C)c2ccccc2)N1	587757496	VKNCJHKRZBUMMB-UCRNMACNSA-N	375.285	4.814	0	1	GJAF	
COc1ccc(CC[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587775102	ZBNVPDVDORDDIG-BBATYDOGSA-N	393.300	4.508	0	1	GJAF	
Oc1ccc(OCc2ccccc2)cc1-c1nc2cc(C(F)(F)F)ncc2[nH]1	587782861	RJWVAQQPFPIJKH-UHFFFAOYSA-N	385.345	4.928	0	1	GJAF	
COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)cc1C	587805750	HOMTZBZJPYOANO-WYRIXSBYSA-N	394.284	4.537	0	1	GJAF	
COc1cccc2cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)[nH]c12	587807492	XIIWINARWGNHIZ-OVWNDWIMSA-N	389.268	4.702	0	1	GJAF	
CC[C@]1([C@H]2CCOC(C)(C)C2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587830398	DZOPDZFQQYGHGU-PTAUBWNISA-N	384.333	4.933	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CSCc3ccccc32)N1	587853800	BJWQPTOIMBVOKG-VOJFVSQTSA-N	378.310	4.613	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc3c(s2)CCCC3)N1	587858589	RUBBFCVMVNASCI-FVMDXXJSSA-N	381.314	4.547	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCSc3ccccc32)N1	587859593	XMLZMBQSWIBSJU-VOJFVSQTSA-N	378.310	4.862	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1cc(-c3cccc(Cl)c3)no1)N(C)[C@@H](C)C2	962617251	BYORFMONRJIPLO-YEJXKQKISA-N	398.890	4.978	0	1	GJAF	
COc1cc(F)c([C@]2(C)NCCc3cccc(-c4ccccc4)c32)cc1OC	962666592	KSROEDVCKDJXOY-DEOSSOPVSA-N	377.459	4.919	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@@]1(C)c1ccnc(C(F)(F)F)c1	963288479	BTBBEGSQYNEAHJ-MRXNPFEDSA-N	385.227	4.614	0	1	GJAF	
COc1cc2cccc(OC)c2cc1[C@H]1NCC(C)(C)c2ccc3c(c21)OCO3	963391416	SSDJEPOVCDIJAL-JOCHJYFZSA-N	391.467	4.556	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1N=C(c2ccncc2)C[C@H]1c1ccc(F)cc1	1772600511	RDQXNTXNNZITKD-FQEVSTJZSA-N	378.382	4.743	0	1	GJAF	
CC(=O)CCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C	2356587933	CIVQIQHOLGELHX-PIIZRUITSA-N	384.516	4.919	0	1	GJAF	
O[C@H]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C1	5162704	VPEWGOQNZXKRFF-HNNXBMFYSA-N	394.462	4.765	0	1	GJAF	
CCc1c(C)nc(OC)c(NC(=O)C(C)(C)C)c1[C@](C)(O)c1cc(C)cc(C)c1	5847238	SPNJGNNPWDQKEI-XMMPIXPASA-N	398.547	4.818	0	1	GJAF	
c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1	13557014	DGBLGFKUPSZRAW-UHFFFAOYSA-N	399.542	4.636	0	1	GJAF	
O=C(O)CCc1ccc(Cl)cc1NC(=O)Nc1cccc(Br)c1	13586807	CQFFISLLTAUFJT-UHFFFAOYSA-N	397.656	4.764	0	1	GJAF	
C[C@@]1(C(=O)c2cn(CC3CCOCC3)c3ccccc23)CC(F)(F)C1(F)F	35878356	ACLHVQFTZBYNIH-SFHVURJKSA-N	383.385	4.931	0	1	GJAF	
O=C(Nc1ccc(O[C@@H]2CCN(Cc3ccccc3)C2)c(Cl)c1)c1ccco1	45191887	AHAVAJDJFWWXGG-GOSISDBHSA-N	396.874	4.839	0	1	GJAF	
Fc1ccc(NC(=S)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1	64448857	BVHPFGQCGAGKLJ-UHFFFAOYSA-N	388.537	4.954	0	1	GJAF	
Cc1c(C(=O)NC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1	66259894	UUNYGEIDPSTHSY-UHFFFAOYSA-N	391.302	4.807	0	1	GJAF	
C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1	95601378	HAWUXIAKFTWNEO-ZDUSSCGKSA-N	393.830	4.949	0	1	GJAF	
CC(=O)C[C@@H](C)c1ccc(OC2CN(c3nccc(C(F)(F)F)c3F)C2)cc1	96172929	LWTIZHSYKUAKOO-GFCCVEGCSA-N	396.384	4.590	0	1	GJAF	
CC[C@@H](Nc1cc(CN2CC(C(=O)O)C2)ccc1F)c1ccc(Cl)c(C)c1	118395355	PKKBXFYVGQEQHE-LJQANCHMSA-N	390.886	4.867	0	1	GJAF	
C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C=C/C=C/C=C(\C)C(=O)N[C@@H](C)COC	135737410	LVYNFVWIKWLONP-VQSCWRMTSA-N	387.564	4.662	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CN=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	169713783	HYQXMFPZHBOKAQ-HQKDKDJQSA-N	392.543	4.898	0	1	GJAF	
CC(C)N(CC[C@H](O)c1ccc(O[C@@H]2CCCCO2)cc1)Cc1ccccc1	200625315	RKBCARPFCOJBPO-BJKOFHAPSA-N	383.532	4.926	0	1	GJAF	
c1cc(-c2nc(CN3CCCCC3)co2)ccc1O[C@H]1C[C@H](N2CCCCC2)C1	299849939	YYTUUMMLIAARDY-AFARHQOCSA-N	395.547	4.723	0	1	GJAF	
Cc1cc(Cc2nc3c(C)c(Br)cnc3[nH]2)ccc1Br	586977533	QIJYOYOQYSVILK-UHFFFAOYSA-N	395.098	4.691	0	1	GJAF	
Fc1cc2[nH]c(-c3ccccc3OCc3cscn3)nc2cc1-n1cccn1	587029056	GDELDPPXUPWFDU-UHFFFAOYSA-N	391.431	4.590	0	1	GJAF	
COc1cc(Cl)cc(C=O)c1OCc1nc2ccc(C(F)(F)F)cc2[nH]1	587064589	CWHVKHAOGHOEOX-UHFFFAOYSA-N	384.741	4.635	0	1	GJAF	
COC(=O)c1ccc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1	587148610	CQVLZUPMOWCULP-HXUWFJFHSA-N	394.377	4.796	0	1	GJAF	
CC(C)Oc1cc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2cc1Br	587174529	QLQCWHPSFZCCKB-QGZVFWFLSA-N	391.240	4.928	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@H](OC)c1ccccc1)[C@@H](C2)C3=O	587439093	JGMRNOBFHWZOAK-BUUDZMLXSA-N	386.447	4.726	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c3ncc(C(F)(F)F)cc13)CC2=O	587464637	VBKGRKHLYMJQOK-QGZVFWFLSA-N	390.361	4.946	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CC(=O)Nc1ccccc1)(C(C)C)CC2=O	587472274	ZVFYTOSHMVKHCI-HSZRJFAPSA-N	381.472	4.734	0	1	GJAF	
CC[C@]1(c2cccc(F)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587566792	BDNBDROBPARCQA-PGRDOPGGSA-N	382.362	4.938	0	1	GJAF	
CCOc1ccc(C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587595220	KFQQSZXXJQANEH-XUZZJYLKSA-N	390.435	4.754	0	1	GJAF	
COc1ccc([C@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587598138	ASTMXLALMBMBIJ-URXFXBBRSA-N	388.419	4.668	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nc(Cl)ccc32)N1	587708488	YBQXTCZQJTZXEX-MGNBDDOMSA-N	395.703	4.751	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCCF)cc2)N1	587715431	HPCOFANIZYJYAD-BUXKBTBVSA-N	396.275	4.734	0	1	GJAF	
Cc1ccc(F)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1F	587720026	QSBGZTGKHPWEPH-YPMLDQLKSA-N	384.239	4.973	0	1	GJAF	
COc1ccc(CC[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587772493	NZZOQXBFMJFZIY-MEDUHNTESA-N	393.300	4.508	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cccnc3)o2)N1	587777749	JKWQIUWNUAXOSY-NSPYISDASA-N	387.252	4.867	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ncc[nH]2)(C2CCCCC2)N1	587793013	PWZUQJDIBWYRLC-HXPMCKFVSA-N	392.316	4.669	0	1	GJAF	
C[C@H](OC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)c1ccccc1	587812929	SMUJMHVYDSJPHF-NQCMUKECSA-N	378.285	4.941	0	1	GJAF	
Cc1cccc2c1OCCC[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587832331	BKDLCUZTHSMBNM-XCLFUZPHSA-N	390.296	4.847	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(C)cnc2NC(=O)C(C)(C)C)N1	962950703	HUFWMVAHHXKQHQ-YCRPNKLZSA-N	390.531	4.870	0	1	GJAF	
CCN(CC)CCN=c1[nH]c(/C=C/c2cccs2)nc2ccc(Cl)cc12	1857562060	APKKGWIEZZVPKI-CSKARUKUSA-N	386.952	4.691	0	1	GJAF	
Cc1cc(C(=O)O)c2c(C(C)C)nn(-c3cccc(C(=O)c4ccccc4)c3)c2n1	1857577221	MEAIUNAAJXIBBZ-UHFFFAOYSA-N	399.450	4.782	0	1	GJAF	
O[C@@H](Cn1cncc1-c1cc2cc(Br)ccc2[nH]1)c1ccccc1	1857749927	KTIRFPFFOXIVKR-IBGZPJMESA-N	382.261	4.528	0	1	GJAF	
CC[C@H](C)c1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@H](C)[C@@H]3O	2356512677	BADMIAYRIGHKSL-NSAWSLCGSA-N	384.472	4.941	0	1	GJAF	
CC[C@@H](O)CNC(=O)c1c(C(C)(C)C)noc1-c1ccc(-c2ccccc2)cc1	775642	QEQNXODYXIGMNJ-LJQANCHMSA-N	392.499	4.807	0	1	GJAF	
Cc1[nH]c2c(C(=O)NC[C@@H]3Cc4cccc(-c5cccnc5)c4O3)cccc2c1C	12078368	OLBXELDBQSYDJC-IBGZPJMESA-N	397.478	4.580	0	1	GJAF	
COC(=O)c1ccc(Cl)cc1NC(=O)Nc1cccc(Br)c1	13586810	UVSNUAIJNZDNLC-UHFFFAOYSA-N	383.629	4.533	0	1	GJAF	
CSc1sc(C(=N)N)cc1-c1nc(-c2cnn(-c3ccccc3)c2)cs1	26825237	ORWMJABRRMOMET-UHFFFAOYSA-N	397.554	4.730	0	1	GJAF	
CC[C@@H](Oc1ccc(Cl)c2ccccc12)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C	28102847	MQPPTYXJDNPKKO-VTFKFGBRSA-N	387.907	4.819	0	1	GJAF	
COc1cc(N)c(Cl)cc1NC(=O)C1CCN(CC2CCCCCC2)CC1	29464225	VHGVBIGGXZEGLX-UHFFFAOYSA-N	393.959	4.552	0	1	GJAF	
CCCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccc(OC)cc1	35064404	HNSYOOWGSDYYBO-VWLOTQADSA-N	387.479	4.979	0	1	GJAF	
CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(Cc2ccc(F)cc2)s1	36176609	VYFLJXAMKOUETC-UEVCKROQSA-N	395.499	4.526	0	1	GJAF	
COc1ccc2c(c1)[C@@H](NC(=O)C(F)(F)F)[C@H]1CCCC[C@@]21c1ccccc1	38142326	DQDOEWOKFVJWQZ-SFHLNBCPSA-N	389.417	4.905	0	1	GJAF	
Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CC[C@@H]2C=CCC2)c1	43120754	BLQOOCOCVLOCPB-QGZVFWFLSA-N	384.545	4.784	0	1	GJAF	
COc1ccccc1CNc1ncc(-c2ncc(C)o2)c(-c2ccccc2F)n1	82176022	SMWWLFLMRUBMQC-UHFFFAOYSA-N	390.418	4.867	0	1	GJAF	
O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccccc1C(F)(F)F	84615254	RKPHLWYHKVXHAA-UHFFFAOYSA-N	399.397	4.927	0	1	GJAF	
CC[C@H](C)Sc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1ccncc1	100703410	QPECKKIFNUIQAA-XHDPSFHLSA-N	382.489	4.682	0	1	GJAF	
Cc1ccc(C(=O)Nc2ccccc2F)cc1Nc1nccc(-c2cccnc2)n1	169699768	SJAYGIZUXPAYIE-UHFFFAOYSA-N	399.429	4.982	0	1	GJAF	
COC(=O)[C@H]1[C@H](c2ccc(-c3ccc(Cl)s3)cc2)C[C@H]2CC[C@H]1N2C	253685574	KCLFVYJVMWCHLK-OLMMMNRUSA-N	375.921	4.808	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CCC[C@H]3c1ncccc1O	586987411	ALQIJNZQGRFJOS-OAHLLOKOSA-N	394.430	4.721	0	1	GJAF	
Clc1ccc(CN2CCC[C@H]2c2nc3cc4c(cc3[nH]2)OCCCO4)cc1	587075929	KYTGMXPVDQTMLQ-SFHVURJKSA-N	383.879	4.715	0	1	GJAF	
Cc1c(Br)cc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c2c1C	587167380	SAQZWCZZMNBUAH-BQYQJAHWSA-N	388.240	4.733	0	1	GJAF	
Fc1cc2c(c(Cc3nc4cc(Br)cc(Cl)c4[nH]3)c1)OCOC2	587171732	RULNLTCKJPRNJU-UHFFFAOYSA-N	397.631	4.575	0	1	GJAF	
O=C(O)CC[C@@H]1CCCC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587354220	PWALXVDQVSQAMS-XFEAKLGESA-N	398.430	4.684	0	1	GJAF	
COc1c(Br)cc(Cl)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587377086	KVNPZKMAWIEYPY-HNNXBMFYSA-N	396.668	4.708	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccccc1)([C@H]1CCOC(C)(C)C1)O2	587412754	OGGSBBBSUVSTCI-UUOWRZLLSA-N	379.500	4.729	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CCCCc4ccc(Br)cc41)[C@@H](C2)C3=O	587416405	AKTRHLJSUHKGRN-UWJYYQICSA-N	399.284	4.827	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCCF)cc2)N1	587715439	HPCOFANIZYJYAD-HXPMCKFVSA-N	396.275	4.734	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn(C3CCCCC3)c2)N1	587762688	ZKCLKQXIMFLCAN-BLVKFPJESA-N	392.316	4.914	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cnccn3)cc2)N1	587772712	GFTSDWMVYFQGNA-YUNKPMOVSA-N	398.279	4.669	0	1	GJAF	
CCCC[C@@]1(c2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587775883	ULUHGVBIBFUKQD-YJYMSZOUSA-N	377.301	4.951	0	1	GJAF	
COc1ccc2c(c1)CCC[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587809493	QPJKCCSJPDQDMQ-MPBGBICISA-N	390.296	4.711	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(CN(C)C)cs2)N1	587846458	HNUFFSGQUALOTN-BBATYDOGSA-N	397.357	4.509	0	1	GJAF	
COc1ccc(/C=C/Cc2nc3cc(C)cc(Br)c3[nH]2)c(OC)c1	587928578	DVIUHZMLVNYCCJ-SNAWJCMRSA-N	387.277	4.907	0	1	GJAF	
COc1ccc(-c2cc(O)n(-c3cc(F)c(Br)cc3F)c2O)cc1	587944065	YFQVTPCJJJPIDR-UHFFFAOYSA-N	396.187	4.605	0	1	GJAF	
Cc1nc(-c2ccccc2)sc1COc1ccc2c(c1)OC[C@H]2CC(=O)O	653738932	VSNIXNDNLLSUIY-OAHLLOKOSA-N	381.453	4.648	0	1	GJAF	
COc1cc(-c2ccc(F)nc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3)n12	653785040	ZTLRRRPDWBCINJ-UHFFFAOYSA-N	399.429	4.771	0	1	GJAF	
FC(F)Oc1ccccc1[C@@H]1NC2(CC2)Cc2ccc(Br)cc21	961615592	QBAMIRLYOOMHEO-INIZCTEOSA-N	380.232	4.818	0	1	GJAF	
COc1ccc2c(c1OC)[C@](C)(c1ccccc1Br)N(C)[C@H](C)C2	962570126	HTNZVUKDPBWNHZ-XCLFUZPHSA-N	390.321	4.606	0	1	GJAF	
Fc1ccc2c(c1F)CC[C@@]21c2cccc(F)c2CCN1[C@H]1CCSC1	962697862	IGHQYMJENPVCRN-YEJXKQKISA-N	375.459	4.657	0	1	GJAF	
CCOC(=O)[C@H]1CC[C@@]2(NCCc3c(Cl)cc(Cl)cc32)c2ccccc21	963103650	GDBJWOXOPFVYQA-YCRPNKLZSA-N	390.310	4.823	0	1	GJAF	
CCCc1[nH]nc2c1[C@H](c1ccc(C)cc1)c1c(nc3c(c1N)CSCC3)O2	1772646657	DGYCPOBFZJZRBC-KRWDZBQOSA-N	392.528	4.723	0	1	GJAF	
COc1c(Cl)cccc1-c1cc(F)cc([C@H](CC(=O)O)c2ncco2)c1	1772648487	YWNUALHNZDLMNL-HNNXBMFYSA-N	375.783	4.749	0	1	GJAF	
CC1=C[C@H](CO)[C@H](C(C)C)C[C@H]1Cc1nnc(Cc2c[nH]c3ccccc23)o1	2356301031	SANAMFQPFSDVJL-HQRMLTQVSA-N	379.504	4.531	0	1	GJAF	
O=C1CSC2=NC3=C(CSC/C3=C\c3ccccc3)[C@H](c3ccccc3)N12	1643687	KJWRTGYLSMBUJR-RKPWUKJMSA-N	390.533	4.757	0	1	GJAF	
Cc1nc2ccc(NC(=S)Nc3ccccc3)cc2c(=O)n1-c1ccccc1	5579919	WPIXMQWRMDCHEW-UHFFFAOYSA-N	386.480	4.503	0	1	GJAF	
Cc1ccc([C@@H](OC[C@@H](O)CN[C@@H](C)c2ccccc2)c2ccccc2)cc1	6300790	UTLMVRAUAPUKKC-OPXMRZJTSA-N	375.512	4.813	0	1	GJAF	
CCC1=NC(=O)[C@@](CCN(C(C)C)C(C)C)(c2ccccc2)[C@H]2CCCCN12	28264525	NRVYBHDPDIDGNN-QPPBQGQZSA-N	383.580	4.637	0	1	GJAF	
CC[C@H](C)c1cc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O	28469012	HAXQIXZGORUPQK-LBPRGKRZSA-N	380.444	4.748	0	1	GJAF	
O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CNCCC2	38495793	JVNVQGLSKUWIEI-UHFFFAOYSA-N	376.544	4.598	0	1	GJAF	
O=S(=O)(c1ccccc1)C1(CCCN2CC[C@@H]3CCCC[C@H]3C2)CCC1	58558347	WBTGQZOEBYBJGN-PMACEKPBSA-N	375.578	4.675	0	1	GJAF	
O=C(c1ccc2ccccc2n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21	71317693	IPQBNXNMXNNORV-OPHFCASCSA-N	386.495	4.527	0	1	GJAF	
CCCCCCOc1ccc(-c2nc(C(=O)OCCCCN(C)C)co2)cc1	82074987	HTXTYECVOJIRHN-UHFFFAOYSA-N	388.508	4.799	0	1	GJAF	
CCCCNc1nc(NCc2ccc(F)cc2)nc2cc(OC)c(OC)cc12	82129334	TWYFMWFLPZWPHX-UHFFFAOYSA-N	384.455	4.610	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1ccc(C)o1)n2CCc1ccccn1	82186578	TVVITIKREFGTQY-UHFFFAOYSA-N	390.491	4.635	0	1	GJAF	
O=C(O)COc1ccc2[nH]c(C(=O)c3ccc(Oc4ccccc4)cc3)cc2c1	95562721	MGVBJAPUFKLISR-UHFFFAOYSA-N	387.391	4.655	0	1	GJAF	
O=S(=O)(c1ccccc1)[C@@H]1C[C@@H]2O[C@@H]1C(c1ccccc1)=C2c1ccccc1	101078747	KAXFQSVSPWDWLG-IMSXRSKXSA-N	388.488	4.611	0	1	GJAF	
CC(C)(C)[C@H](NC(=O)c1cc(OCC2CC2)c(C2CC2)cn1)c1nccs1	149218142	FMDILIZOUSLCFG-GOSISDBHSA-N	385.533	4.722	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1-c1ccc(F)cc1)NC1(C(=O)O)CCCC1	218428858	AMXBJTAOGMCYMX-UHFFFAOYSA-N	376.815	4.665	0	1	GJAF	
Nc1c(-c2nc3ccc(Cl)nc3[nH]2)sc2cc(Br)ccc12	587031615	OVJSKTVRJMEWMC-UHFFFAOYSA-N	379.670	4.838	0	1	GJAF	
N=C(N)c1ccc2nc(CCN3c4ccccc4Sc4ccccc43)[nH]c2c1	587039913	GVGMDACYSHQXPU-UHFFFAOYSA-N	385.496	4.692	0	1	GJAF	
COc1ccc2nc(/C=C\c3cc(Cl)c(OCC(C)C)c(OC)c3)[nH]c2n1	587047405	WKIUVSKNKJWDGH-ALCCZGGFSA-N	387.867	4.834	0	1	GJAF	
N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2ccc(Oc3ccccc3)cc2[nH]1	587052572	VZWAVNHNFXHABD-QGZVFWFLSA-N	379.847	4.957	0	1	GJAF	
Cc1c(Br)cc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c2c1C	587058740	YTPQAEQLOQJXNX-CQSZACIVSA-N	378.701	4.838	0	1	GJAF	
Fc1cc(C(F)(F)F)c2[nH]c(C3CCN(c4nccnc4Cl)CC3)nc2c1	587085238	PJPRKRHBGMVDIU-UHFFFAOYSA-N	399.779	4.548	0	1	GJAF	
FC(F)(F)CSc1cc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)ccn1	587092749	ZYNBNNZZQLGFJX-UHFFFAOYSA-N	379.194	4.981	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)C[C@@H]3C(=O)OCc1ccccc1	587105953	HUAUTIXSAHZBQC-IBGZPJMESA-N	391.426	4.829	0	1	GJAF	
COc1ccc(Cl)c(-c2ccc(-c3nc4cccc(C(N)=O)c4[nH]3)cc2F)c1	587143215	MGWFWBBCIDZINX-UHFFFAOYSA-N	395.821	4.797	0	1	GJAF	
Fc1cccc(Cn2nnc(-c3nc4cccc(C(F)(F)F)c4[nH]3)c2Cl)c1	587160308	APJDBMMALPZXTJ-UHFFFAOYSA-N	395.747	4.681	0	1	GJAF	
FC(F)(F)c1ccc(-c2nc3ccccc3[nH]2)c(I)c1	587178679	IWFKXJCWNROYTM-UHFFFAOYSA-N	388.130	4.853	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc3cc(Br)ccc3o1)O2	587372840	RMQFLQACZLMNKG-LJQANCHMSA-N	386.245	4.967	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc(CN3CCCC3)cs1)CC2=O	587493040	FQTTYEPLQFKCGT-QFIPXVFZSA-N	385.529	4.883	0	1	GJAF	
O=C1C[C@@H](c2c[nH]c3cc(Br)cnc23)Oc2c1ccc1c2CCCC1	587498704	PGYTZOWXEGQOKE-SFHVURJKSA-N	397.272	4.911	0	1	GJAF	
CCO[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H]1Oc1ccccc1	587527272	ZZBPPALFHPMJTG-YFNKSVMNSA-N	378.468	4.526	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Br)cc1	587544308	KFPVEFFAGKLKNM-PXNSSMCTSA-N	397.224	4.858	0	1	GJAF	
COc1cc(C)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587596464	VSGQJKARAIVWJN-URXFXBBRSA-N	390.435	4.895	0	1	GJAF	
C[C@@]1(c2nc3ccccc3s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587620102	XFLXTZDXIUCUOL-PGRDOPGGSA-N	389.432	4.879	0	1	GJAF	
C[C@@H](NC(=O)OC(C)(C)C)c1[nH]c2cc(F)ccc2c1CCCC1OCCO1	587635823	ULRGLKGFJBIPCN-CYBMUJFWSA-N	392.471	4.588	0	1	GJAF	
COc1cc(Cl)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587705604	YYLYXGHZGLUXOU-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncc(-c3ccccc3)[nH]2)N1	587791413	LZXWXAXBEFRENZ-ADLMAVQZSA-N	386.268	4.602	0	1	GJAF	
COc1c(C)cc(C)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587808735	QOSKEHCCMUFSPY-SGTLLEGYSA-N	378.285	4.837	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cn1ccc2ccccc21	587862489	BKZYUECPPQQBNR-UHFFFAOYSA-N	399.372	4.873	0	1	GJAF	
O=C(/C=C/c1ccccc1)NCCCCN=c1c2c([nH]c3ccccc13)CCCC2	653707689	FHGQJVFGNAYUNC-WUKNDPDISA-N	399.538	4.557	0	1	GJAF	
COc1cc2c(cc1Cl)CC[C@]21c2ccsc2CCN1Cc1cccn1C	962369348	CYBGKQMMZGRNDA-QFIPXVFZSA-N	398.959	4.997	0	1	GJAF	
Cc1ccc2nc(Cl)c(Cn3nnnc3CSc3ccccc3)cc2c1	1772630607	HLAGLGZMABRNIU-UHFFFAOYSA-N	381.892	4.524	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1C[C@H]1CCCO1	1857764250	YTQFCGZTJIVSCI-HSZRJFAPSA-N	382.548	4.598	0	1	GJAF	
CC(=CCOC(=O)CC(=O)O)CC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C	2356632175	GQOFKOGSLKPHLC-ZRGHVXQMSA-N	394.552	4.724	0	1	GJAF	
CCC[C@H]1[C@@H](OC(=O)NC(CC)CC)CC[C@@]23CCCN2C(=O)CCC[C@@H]13	205710696	CQKSAXPOBASZMK-MDPIYQRISA-N	378.557	4.641	0	3	GJAF	
CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCCOC	4214589	IKIUCRRZYFSARG-RTBURBONSA-N	398.906	4.646	0	1	GJAF	
O=C1C[C@H](c2ccccc2)c2c(cc3c(c2O)C(=O)C[C@H](c2ccccc2)O3)O1	13382681	ZNAYOLWBEXMRIR-SJLPKXTDSA-N	386.403	4.540	0	1	GJAF	biogenic
O=C(NOCc1ccccc1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1	14959177	CVYVCWOKSDKRHQ-UHFFFAOYSA-N	392.846	4.587	0	1	GJAF	
CC(=O)c1ccc(N2CCN(Cc3coc(-c4ccccc4Cl)n3)CC2)cc1	64399388	LPCJPHCOGOPAKA-UHFFFAOYSA-N	395.890	4.520	0	1	GJAF	
Cc1ccc(C2=NN(C3=NC(=O)CS3)[C@H](c3ccccc3Cl)C2)cc1C	95572600	JMNWKILWCRGRGO-SFHVURJKSA-N	383.904	4.737	0	1	GJAF	
O=C(c1ccc(OC(F)(F)F)cc1)c1cccn1-c1cc(F)c(O)c(F)c1	95594791	LSSWVCFNEKSMHX-UHFFFAOYSA-N	383.272	4.591	0	1	GJAF	
CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc1	100759936	MYTSDSWMJSRDRF-NPHXMPSESA-N	377.532	4.590	0	1	GJAF	
Cn1c(-c2ccco2)nc2c(NC(=O)c3ccc(-c4ccccc4)cc3)ncnc21	103272035	AFPYJJLDUPLMID-UHFFFAOYSA-N	395.422	4.543	0	1	GJAF	
O=C(Nc1cc[nH]c(=O)c1)c1cc(Cl)ccc1Oc1ccc(F)cc1Cl	143186783	ZRKHPQPMAITAEP-UHFFFAOYSA-N	393.201	4.865	0	1	GJAF	
CCOc1nn(-c2ncc(CC)cn2)c(C)c1Oc1cccc(C(F)(F)F)c1	299862912	KHUIVWLVCYVWPG-UHFFFAOYSA-N	392.381	4.743	0	1	GJAF	
Fc1cc2[nH]c([C@H]3CS[C@H](Cc4ccccc4)N3)nc2cc1C(F)(F)F	587043069	XVZRQDBXXOBETO-HZPDHXFCSA-N	381.398	4.667	0	1	GJAF	
NC[C@@H](Cc1ccc(Cl)cc1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1	587070459	OVIMWECZDYPICZ-GOSISDBHSA-N	389.886	4.732	0	1	GJAF	
O=C(O)c1cc(Br)cc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c12	587151934	JCELSWZJBIDYJY-NXEZZACHSA-N	393.187	4.573	0	1	GJAF	
Fc1ccc(-c2cnn(Cc3nc4cc(F)cc(Br)c4[nH]3)c2)cc1	587164860	DMKCPQHLHAOWPP-UHFFFAOYSA-N	389.203	4.515	0	1	GJAF	
Ic1cccc(/C=C/c2nc3cnc4ccccc4c3[nH]2)c1	587183832	JGHYKOUZENLXQW-CMDGGOBGSA-N	397.219	4.886	0	1	GJAF	
C[C@@]1(c2cc[nH]c3nccc2-3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350326	WZYYPCFFISEBTK-REWPJTCUSA-N	388.398	4.634	0	1	GJAF	
CC1(C)C[C@]2(C)O[C@@H]2[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587356974	LSJOFORHJSKRDQ-VLSUOOLDSA-N	382.431	4.607	0	1	GJAF	
COc1cccc(-c2cc(CC(=O)CCC(=O)O)nc3c2oc2ccccc23)c1	587367712	SXINFAYCVKICMA-UHFFFAOYSA-N	389.407	4.633	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn(Cc3ccc(Cl)cc3)c1C)O2	587378035	MBVXCXFAUJCXIA-FQEVSTJZSA-N	395.890	4.799	0	1	GJAF	
CCOC(=O)c1[nH]c2ccc(Cl)cc2c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587380392	UJAURPTWLCJPOQ-QGZVFWFLSA-N	398.846	4.595	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1nc3ccccc3n1C)(c1ccccc1)O2	587390287	LUICAFRCTCQUTK-VWLOTQADSA-N	397.478	4.567	0	1	GJAF	
CC[C@]1(c2cccc(C(F)(F)F)c2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587422800	UTZMGCIANSBRLE-AUUYWEPGSA-N	380.337	4.906	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc4cc(F)c(F)cc4nc1Cl)[C@@H](C2)C3=O	587428517	PALZROQKMXOENP-JEOXALJRSA-N	387.769	4.664	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cnn(Cc3ccccc3)c1Cl)CC2=O	587463071	VTJBSWNSEBKUAA-FQEVSTJZSA-N	396.874	4.949	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CSCCc1ccccc12	587617226	JIIKCUCESFJYDK-NFBKMPQASA-N	390.460	4.539	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)cccc2N(C)C)N1	587696396	UEKHEKSFOQDGDZ-MGNBDDOMSA-N	397.719	4.931	0	1	GJAF	
CCC[C@@]1(c2ccc(N)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587748998	ZKTMPMSZBBLFNL-BLVKFPJESA-N	377.301	4.748	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(c2)C[C@@H](C)O3)N1	587834747	SIHJLJXIYSQXSR-BFKGZMGPSA-N	376.269	4.535	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncc(C(C)(C)C)s2)N1	587853126	KWENRXVUYKCKJW-VFZGTOFNSA-N	383.330	4.966	0	1	GJAF	
c1ccc(-c2ccccc2Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1	587958454	DFLZIOIMJVRNEC-UHFFFAOYSA-N	383.495	4.653	0	1	GJAF	
CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)cc4C)s3)n[nH]c12	653786037	YNICTVRWIBIRBP-UHFFFAOYSA-N	378.457	4.708	0	1	GJAF	
C[C@@H]1CN(c2ccc([C@@H]3c4ccsc4CCN3Cc3ccco3)o2)C[C@@H](C)O1	962707955	PSHFWXMTDPKGOE-MCFFVMPBSA-N	398.528	4.695	0	1	GJAF	
COc1cccc([C@]2(c3cccc(C)c3)c3ccc(F)cc3C[C@H]3CCCN32)n1	963104194	HTEIMPAQJDWRNI-BWKNWUBXSA-N	388.486	4.850	0	1	GJAF	
CSc1ccccc1[C@]1(c2ccc(F)c(F)c2)NCCc2ccc(O)cc21	963341595	MXCZBCARPWMQRV-QFIPXVFZSA-N	383.463	4.830	0	1	GJAF	
O=C(Nc1nc2cc(-c3cnc4ccccc4c3)ccn2n1)c1cccc(Cl)c1	1857551061	ROWXKBQNPAEMIN-UHFFFAOYSA-N	399.841	4.850	0	1	GJAF	
CC(C)(C)c1ccc([C@H](CC(=O)O)NC(=O)c2ccc(C(F)(F)F)cc2)cc1	1857749246	ZCQXEMXEIUCLNT-KRWDZBQOSA-N	393.405	4.949	0	1	GJAF	
CC=C(C)C(=O)O[C@H]1C=Cc2c(c(COC(C)=O)c3c(C)coc3c2OC)[C@H]1C	2356537110	YKHZMXIZOWXAHP-KSSFIOAISA-N	398.455	4.821	0	1	GJAF	
Cc1cc(O)cc2c1[C@@H](c1ccc(F)cc1)C[C@]1(CC(C)(C)N=C(S)N1)O2	13556615	YEAWPNXMKIQDLX-IIBYNOLFSA-N	386.492	4.508	0	3	GJAF	
COc1ccc(CNc2nc(-c3c(C)noc3C)nc3ccccc23)c(OC)c1	4264658	GZMTZUSNJFFPLJ-UHFFFAOYSA-N	390.443	4.531	0	1	GJAF	
Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3cccn3)ccc12	5891733	CVWJETXAKUXGNF-UHFFFAOYSA-N	387.487	4.599	0	1	GJAF	
Fc1ccc(-c2cnnc(-c3c(F)cncc3F)c2)cc1-c1ncccc1F	13686155	CVOASAXXOXOGQG-UHFFFAOYSA-N	382.320	4.824	0	1	GJAF	
CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl	19802035	FFVFHTOPUHZSGD-LWFDYCOSSA-N	384.259	4.805	0	1	GJAF	
Cc1nc2c(OCc3ccccc3)cccn2c1NC(=O)OCc1ccccc1	26173963	ZTFANNHJAWJSPS-UHFFFAOYSA-N	387.439	4.970	0	1	GJAF	
Cc1sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n2c1C(=O)O	58541224	SDFBKWRDRQTOMW-UHFFFAOYSA-N	389.476	4.989	0	1	GJAF	
CC(=O)O[C@@H]1[C@@H](C)[C@@H]2CC[C@@H](C)C3=C2[C@@H]2C(=CC3)CC(C)(C)[C@H](OC(C)=O)[C@H]21	85642426	NOEYXOCPONNRST-ODTODGORSA-N	386.532	4.835	0	1	GJAF	
Cn1cc(C(=O)Nc2cccc(F)c2F)c(Oc2cccc(C(F)(F)F)c2)n1	103292104	IFYUWGMOLIIMSM-UHFFFAOYSA-N	397.303	4.762	0	1	GJAF	
NC(=O)c1ccc2[nH]c(-c3ccc(C(=O)c4ccc5ccccc5c4)cc3)nc2c1	116016294	ZSCIDFBPQWPZBO-UHFFFAOYSA-N	391.430	4.713	0	1	GJAF	
CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCCNC4)no2)cc1Cl	139936754	SXPOGYKLHIRPDW-UHFFFAOYSA-N	383.879	4.880	0	1	GJAF	
Fc1cccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)c1	169329286	MKXYTUUARRQOQF-UHFFFAOYSA-N	395.503	4.979	0	1	GJAF	
Cc1noc(C)c1-c1ccc2c(c1)[C@@](c1ccccc1)(N1CCCCC1)C(=O)N2	219346409	UEOYCBIKKZYFHE-XMMPIXPASA-N	387.483	4.640	0	1	GJAF	
COc1ccc(NC(=O)Nc2cc([C@H]3CC3(F)F)nn2-c2ccccc2)cc1	299829121	TUOHHLXYYCXSDC-MRXNPFEDSA-N	384.386	4.648	0	1	GJAF	
Cc1cc(C)c(CNC(=O)c2cn([C@H](C)c3ccccc3)c3ccccc23)c(O)n1	474608603	MTMSPAATZWERCP-GOSISDBHSA-N	399.494	4.898	0	1	GJAF	
COc1ccc2c(C)c(CCc3nc4ccc(C)c(C)c4[nH]3)c(=O)oc2c1C	586919135	VPTAPRDTUAHJHL-UHFFFAOYSA-N	376.456	4.697	0	1	GJAF	
Cc1cc2c(Br)ccc(-c3nc4cc5c(cc4[nH]3)NC(=O)CC5)c2o1	587003157	GGKGHRYQLCSTDV-UHFFFAOYSA-N	396.244	4.932	0	1	GJAF	
CCCn1cnc2cc(-c3nc4ccc(OC)cc4[nH]3)cc(Br)c21	587004736	ZLQHCWVXMMGTMT-UHFFFAOYSA-N	385.265	4.761	0	1	GJAF	
c1ccn(-c2sc3c(c2-c2nc4cc5c(cc4[nH]2)OCCCO5)CCC3)c1	587032553	KMTCCECHLHDXTB-UHFFFAOYSA-N	377.469	4.732	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c([C@@H]3Cc4ccccc4S3)nc2c1	587042067	HIGGVPHQDKEJIB-AWEZNQCLSA-N	389.274	4.502	0	1	GJAF	
Oc1c(Br)ccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c12	587079915	IPZPRFARDWLPBD-UHFFFAOYSA-N	376.641	4.687	0	1	GJAF	
Fc1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1F	587117527	TYQLNWJRBJVBIH-UHFFFAOYSA-N	390.743	4.830	0	1	GJAF	
COc1ncc(C)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336331	KBBPFMFEKOYXQS-NFBKMPQASA-N	393.414	4.518	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(C)c3ccc(Br)cc13)O2	587370500	FMNHLSNBGRCQFV-SFHVURJKSA-N	385.261	4.538	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Cl)cc1)(c1cc(F)ccc1O)O2	587384606	FWTWGUTXAYACMR-QFIPXVFZSA-N	397.833	4.984	0	1	GJAF	
CCc1ccc2c(c1)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)c1ccccc1C2=O	587408209	OFFGVDBKJQFTQM-VWLOTQADSA-N	383.447	4.593	0	1	GJAF	
CC[C@@]1(c2ccc(Cl)c(N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542772	JGWNLCSRAXUXOG-KNQAVFIVSA-N	395.842	4.895	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2nccc(Cl)c12	587551910	LCLJEWMDFCXQTP-YLJYHZDGSA-N	392.798	4.625	0	1	GJAF	
C[C@@H]1C[C@@H]1c1ncc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1	587611686	JDPWYXBBRORUNW-XCICJSLASA-N	379.437	4.675	0	1	GJAF	
Cc1c(-c2ccc3c(c2)cc(O)n3C)[nH]c2c1c(Br)cc1n[nH]cc12	587623371	RGBCUYDTYFWXRE-UHFFFAOYSA-N	395.260	4.979	0	1	GJAF	
O=C(CC1CCCCC1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587657161	XJPQTAGIDHLNOU-UHFFFAOYSA-N	382.410	4.952	0	1	GJAF	
CC(C)[C@@]1(Cc2cccnc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587779821	WLJKZFKNNGMUDI-ORAYPTAESA-N	377.301	4.611	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(C)(C)C)(C2CC2)N1	587814719	ILPUGMVHGGNROU-JEOXALJRSA-N	382.317	4.733	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@H]([C@H]3CCOC3)C2)N1	587836331	SSHJPMXQFOSTAA-CTYUOQFJSA-N	382.317	4.544	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3ccncc3s2)N1	587859033	VDOMLVPEYNDSAM-VVVCHXIZSA-N	377.282	4.822	0	1	GJAF	
COc1ccc(C[C@@H](C)c2nc3cccc(Br)c3[nH]2)cc1OC	587926193	KMQAKIFNOXOKNO-LLVKDONJSA-N	375.266	4.689	0	1	GJAF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@]2(CCc1ccccc1)[C@H]1CCCNC1	963102524	KOOHNETZEYOODX-UMXIMWEHSA-N	378.535	4.674	0	1	GJAF	
CC[C@H](C)Oc1c(-c2cc(OC)c(OC)c(OC)c2)oc2ccccc2c1=O	1772575208	QANGLCRUTQLDQK-ZDUSSCGKSA-N	384.428	4.663	0	1	GJAF	
COc1cc(/C=C/c2ccc(NC(=O)/C=C/c3ccccn3)cc2)cc(OC)c1	1772598184	HNRUNIDBNYCSJI-GYIPPJPDSA-N	386.451	4.921	0	1	GJAF	
CC1(C)O[C@@]2([C@@H]3C[C@H](Cc4ccc(=N)[nH]c4)CC4(CCCC4)C3)CC[C@H]1[C@H](N)C2	2356297745	XVWWINMUFSVYHR-OAIJQJBHSA-N	397.607	4.688	0	1	GJAF	
O[C@@H]1CN2CCCCC=CCCC3=C[C@H]4CN5CCCCC=CCC[C@@](C2)([C@@H]14)[C@@H]35	2356604035	OMWMVWFWKDXXTO-UDEADWOUSA-N	396.619	4.547	0	1	GJAF	
C[C@H]1[C@H]2C[C@H](OC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](C2)[C@H]2CCCCN12	263590744	MUSMNEGYBMMXHR-WTGZGRDKSA-N	382.426	4.905	0	3	GJAF	
Cc1nn(C(=O)Cc2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1)SC(=N)N2	17221731	LIVCFUJUIVQBNZ-GOSISDBHSA-N	396.903	4.911	0	1	GJAF	
CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1C(F)(F)F	29331119	LFMYQWHPKVYIOI-YWJBVVMDSA-N	383.366	4.517	0	1	GJAF	
CCC[C@@H]1CC(=O)C[C@@]23CCN(CC4CCC4)[C@@H](Cc4ccc(OC)cc42)[C@@H]13	29476358	ACFWIFQYLDETOO-MNVNNWCQSA-N	381.560	4.759	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C(C)C)cc3)C[C@H]1C=N2	49807468	PXZGUXZQBMREOK-SFHVURJKSA-N	376.456	4.799	0	1	GJAF	
O=C(O)C1(F)CCN([C@H]2CC[C@]3(Cc4ccccc4Oc4ccccc43)C2)CC1	64446642	DBFNYFZBHMQFLI-MBSDFSHPSA-N	395.474	4.714	0	1	GJAF	
CC1(C(=O)O)CCN([C@H]2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1	64454009	HDDLHPPRMNRBQB-NVQXNPDNSA-N	389.539	4.811	0	1	GJAF	
Brc1nc(OCCCN2CCCCC2)sc1-c1ccccc1	64549112	AIXIBSHCLMSUSK-UHFFFAOYSA-N	381.339	4.827	0	1	GJAF	
Cc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)N(C)C)ccc3n2C[C@H](C)O)c1	66104147	DSFRUNSNUAICKP-SFHVURJKSA-N	392.543	4.672	0	1	GJAF	
O=C(Nc1ccccc1Cl)Nc1nn(-c2ccccc2)c(=O)c2ccccc12	71329507	AGLMEUZMKJWGHN-UHFFFAOYSA-N	390.830	4.683	0	1	GJAF	
COc1cccc(Cn2c([C@@H](N)C(C)C)nc3cc(C(F)(F)F)ccc32)c1	72117159	QDLXCTAKQVDVAL-SFHVURJKSA-N	377.410	4.768	0	1	GJAF	
Cc1c2c(cc[n+]1CCO)c1ccc(OCCC(C)C)cc1n2CCC(C)C	95553555	XUZKQCONOHCWCR-UHFFFAOYSA-N	383.556	4.854	0	1	GJAF	
CCCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1cccnc1	100703472	UQHKCYTYUMKNDR-HNNXBMFYSA-N	396.516	4.929	0	1	GJAF	
Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1-c1ccccc1Cl	222523890	MEGWNHRJENCAAU-UHFFFAOYSA-N	388.858	4.540	0	1	GJAF	
CCO[C@@H]1OC(=O)C=C1CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)OC)=CCC[C@H]12	238782664	UQFDFSRNUBLYNJ-NPPQACMRSA-N	390.520	4.564	0	1	GJAF	
CN(C)CCOc1ccc2nc(CCCCCCCCCCCO)[nH]c2c1	586894449	GAPFFKAOLZUPTN-UHFFFAOYSA-N	375.557	4.549	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4cc(Cl)cnc4[nH]3)ccc12	586918459	LGJBBZCDGBYMLV-UHFFFAOYSA-N	383.835	4.639	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3ccc4c(c3)OCCO4)nc3ccc(O)c1c23	586992428	WWJGZGGFYWMIDX-UHFFFAOYSA-N	381.387	4.590	0	1	GJAF	
CCCCOc1cc2nc([C@@H](N)c3ccsc3)[nH]c2cc1Br	587025739	PSSOODAWFACODU-HNNXBMFYSA-N	380.311	4.614	0	1	GJAF	
O=C(O)c1ccc2nc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1	587110409	VEENSHKPUPNUEA-UHFFFAOYSA-N	388.267	4.890	0	1	GJAF	
COc1ccc(Oc2ncc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)s2)cc1	587414677	UNISCDIWMSCWJY-KRWDZBQOSA-N	382.441	4.541	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(O)cc1Br)CC2=O	587456372	NTZQACOTXDEHCH-QGZVFWFLSA-N	377.234	4.519	0	1	GJAF	
CCOc1ccc(F)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568185	DMWKUSUIHMDESJ-SIKLNZKXSA-N	380.371	4.633	0	1	GJAF	
C[C@]1(c2cccc3cnccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589944	YXMSQDSPXDESCT-XUZZJYLKSA-N	383.403	4.817	0	1	GJAF	
Cc1cc2c(cc1C)[C@@]1(CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587610587	PVBHOPIOFSCVGM-XUZZJYLKSA-N	388.419	4.649	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncc(Cl)cc2Cl)N1	587693745	FGGPPOMRSGPIFA-ZIDLFYJRSA-N	390.083	4.914	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncc(C(F)(F)F)s2)N1	587719641	LLITZIUIXOAFNO-PWCHPLFNSA-N	395.219	4.687	0	1	GJAF	
COc1c(F)cccc1CC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587721592	PUJDQWRVHUXOFG-BZNIZROVSA-N	396.275	4.944	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc3c2NCCC3)N1	587789294	AYIGUPUXZXAZKS-NSPYISDASA-N	375.285	4.570	0	1	GJAF	
COc1ccccc1C1CC2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587805968	HBWQADJLPMQQNL-VAEFPZBPSA-N	390.296	4.904	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc3ccccc3s2)N1	587859474	WYOYERRXGPQEHV-XXFAHNHDSA-N	377.282	4.822	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc2ccccc12	587867909	QKYITLUYGQCUGS-UHFFFAOYSA-N	397.356	4.814	0	1	GJAF	
CCCN(c1ccc(C)nc1)C1CCN(c2ncnc3sc(C)c(C)c23)CC1	653835431	AKFSSALXUGYCFR-UHFFFAOYSA-N	395.576	4.897	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1cccc(OC)c1OCC(C)C)N(C)[C@@H](C)C2	962635489	RTYOGTDDTZQJHE-HJPURHCSSA-N	399.531	4.713	0	1	GJAF	
O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2ccc(Nc3ccccc3)cc2)N1	963223484	AYHQTFKFLDUDCE-DNQXCXABSA-N	395.462	4.667	0	1	GJAF	
COc1cc(N[C@H](C)CCCNC(=O)Nc2ccc(F)cc2)c2ncccc2c1	1772634242	CLLLQKUUAFZGGZ-OAHLLOKOSA-N	396.466	4.785	0	1	GJAF	
COc1ccc2[nH]cc(C[C@@H](C)NCc3ccc(-c4ccc(O)cc4)o3)c2c1	1857566858	CZYILNNHLGIGSE-OAHLLOKOSA-N	376.456	4.863	0	1	GJAF	
COc1ccc(N(C)C(=O)c2sc3nc(-c4cccs4)ccc3c2N)cc1	1857644148	FBPXBIDQNAATBZ-UHFFFAOYSA-N	395.509	4.892	0	1	GJAF	
O=C(OCCCc1cc2ccccc2c(=O)o1)c1ccccc1C(F)(F)F	36388809	HFOBQWIXJJMXOE-UHFFFAOYSA-N	376.330	4.601	0	3	GJAF	
O=C(c1ccccc1)N(C(=S)OCCOc1ccccc1)c1ccc(F)cc1	3648419	HGDXWFZOCDJBAX-UHFFFAOYSA-N	395.455	4.853	0	1	GJAF	
COc1ccc2c(c1)CN1C(=N2)CS[C@H]1c1cccc(Br)c1	6019820	BUBZFAHSDONJHM-KRWDZBQOSA-N	375.291	4.749	0	1	GJAF	
COc1ccc(Cc2nc3ccc(C(=O)NCc4ccccc4C)cc3o2)cc1	8611573	LBNZFEDAIZVCPI-UHFFFAOYSA-N	386.451	4.666	0	1	GJAF	
COc1cc2[nH]c(-c3ccc(Br)cc3)cc(=O)c2cc1-c1cnco1	13487589	KZHIIZNQJMPKSE-UHFFFAOYSA-N	397.228	4.621	0	1	GJAF	
CCOc1ccc2c(c1)c(CCNC(=O)CC)c1n2CCCc2ccccc2-1	13494185	WUBIXKRGXDVHCT-UHFFFAOYSA-N	376.500	4.722	0	1	GJAF	
CN1Cc2cccc(F)c2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O	14977289	SJHRVXNEHRFKJR-UHFFFAOYSA-N	386.555	4.736	0	1	GJAF	
Fc1ccc([C@H]2NCCO[C@]23CC[C@@H](c2cccc(C(F)(F)F)c2)CO3)cc1	26566910	XPLBDFVPBOIMJN-AHRSYUTCSA-N	395.396	4.796	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	39283191	KNVADAPHVNKTEP-VKBRWASDSA-N	390.564	4.686	0	1	GJAF	endogenous,in-man
COc1cc(C(=N)NC(C)C)cc2cc(-c3ccc(C(=N)NC(C)C)cc3)oc12	40940269	XAHIVBJKOXGGMV-UHFFFAOYSA-N	392.503	4.755	0	1	GJAF	
Cc1cccc(C)c1-c1noc(C)c1NC(=O)NCc1ccc(OC(C)C)nc1	59069329	UWCSVJUFNQXMON-UHFFFAOYSA-N	394.475	4.771	0	1	GJAF	
O=C(Nc1c(F)cccc1F)[C@H]1C(=O)N2c3ccccc3Sc3cccc1c32	96178943	YMBFUBRDERUMNM-KRWDZBQOSA-N	394.402	4.830	0	1	GJAF	
CC[C@H]1Oc2ccc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O	96274149	WBRMGAOUQLAJQV-HXUWFJFHSA-N	382.891	4.739	0	1	GJAF	
COc1ccc(-c2csc(N)c2C(=O)OCc2ccccc2C)cc1OC	96929332	NEMVVLHRVOLGQW-UHFFFAOYSA-N	383.469	4.680	0	1	GJAF	
On1nc(-c2ccccc2)c(C2CCNCC2)c1Cc1cccc2ccccc12	103198049	DODNXVXAYDYBRH-UHFFFAOYSA-N	383.495	4.998	0	1	GJAF	
Clc1ccc([C@@]23CCN(Cc4cc(-c5ccc6ncnn6c5)ccc42)C3)cc1	114348793	HZUHEVWACVPCEV-QHCPKHFHSA-N	386.886	4.555	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](C[C@H](F)[C@]4(O)CC(=O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1	141041680	LXMXDKZVTUZBRS-ZQRKVFFESA-N	383.507	4.750	0	1	GJAF	
O=C(c1ccc(I)cc1)[C@@H](c1ccccc1)c1ccccn1	169333178	DTPQFAMOPLMPQM-SFHVURJKSA-N	399.231	4.701	0	1	GJAF	
Cc1ccc(-c2ccc(CNS(=O)(=O)c3cc4ccccc4[nH]3)cc2)cc1	203659250	PRYSICVKRNBCMX-UHFFFAOYSA-N	376.481	4.622	0	1	GJAF	
Nc1cnc(-c2ccc(CC3CCCCC3)c(Oc3ncccn3)c2F)cn1	224548452	XNQUDJBYWUVKPM-UHFFFAOYSA-N	379.439	4.570	0	1	GJAF	
Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3cccc(F)c3[nH]1)N2	587031180	MCJCOIAIFZQBMX-BNDQCTAISA-N	388.493	4.829	0	1	GJAF	
Cc1ccc(C)c2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc12	587065088	ZAXUBTBULOITIK-UHFFFAOYSA-N	393.874	4.741	0	1	GJAF	
FC(F)(F)c1c(Br)ccc2nc(C(F)(F)c3ccccn3)[nH]c12	587090764	XIPQEQOGBPOBMF-UHFFFAOYSA-N	392.125	4.879	0	1	GJAF	
C[C@@H](c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1C(F)(F)F	587099002	VPPXMTPWPHZZMY-CQSZACIVSA-N	389.421	4.566	0	1	GJAF	
Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cc4c(cc3[nH]2)OCCO4)c1	587195510	IJKQZTSVGRUIRX-UHFFFAOYSA-N	395.459	4.681	0	1	GJAF	
CC(=O)N[C@H](Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)c1ccc(C)cc1	587216735	KYDDPNREMJJYJP-JOCHJYFZSA-N	397.478	4.522	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3nc(Cl)ccc32)[C@H]1c1ccc(F)cc1	587327161	FIIAXNYDSXJEGB-RBBKRZOGSA-N	395.817	4.780	0	1	GJAF	
CC[C@@]1(c2ccc3cc(N(C)C)ccc3c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587430268	SXYOYBLEKKBABD-BWKNWUBXSA-N	387.479	4.967	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(Br)cc1N)CC2=O	587459568	YCGAPCOUXMNUIB-IBGZPJMESA-N	390.277	4.570	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCSc3cc(F)c(F)cc31)CC2=O	587471716	MOZGWFZDDGKSHI-HXUWFJFHSA-N	376.424	4.979	0	1	GJAF	
O=C1C[C@@H](c2cn(Cc3ccc(Cl)cc3)nn2)Oc2c1ccc1c2CCCC1	587501433	OIQQLDHVJGVCKF-NRFANRHFSA-N	393.874	4.565	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587514363	WRUQFSSAPDWTDB-WAIKUNEKSA-N	385.504	4.737	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc(C(F)(F)F)cs2)N1	587711126	GEFVEUGRWJDCJJ-INWYIAFRSA-N	395.219	4.687	0	1	GJAF	
COc1ccc(F)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587714939	GOPZWKPSFLOHSI-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(F)cc2N(C)C)N1	587726478	IYSJZSAXQXTCKR-JEOXALJRSA-N	395.291	4.591	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ncccn3)cc2)N1	587776989	ZYDJCCZZXYDQTE-BLVKFPJESA-N	398.279	4.669	0	1	GJAF	
CC(=O)[C@H](c1ccccc1)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587813205	NELKTEYECJMGIC-TUIFFPIZSA-N	390.296	4.710	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C2=Cc3ccccc3OC2)N1	587833655	HAMODXBUWSUREL-ODXCJYRJSA-N	388.280	4.814	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(-c3ccco3)s2)N1	587853289	MGAABOABCKXPAQ-XXFAHNHDSA-N	393.281	4.928	0	1	GJAF	
CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2ccc(Br)cc2[nH]1	587925420	AANOYHLVQHMWGS-ZDUSSCGKSA-N	375.266	4.885	0	1	GJAF	
COc1ccc(CCCc2nc3cccc(OC(F)(F)F)c3[nH]2)c(OC)c1	587928790	LWYKFHRNJYPAFQ-UHFFFAOYSA-N	380.366	4.654	0	1	GJAF	
COc1ccc(C2(c3nc4cc(Br)cnc4[nH]3)CC3(CCC3)C2)cc1	587936371	KWADQOAPTMUTJL-UHFFFAOYSA-N	398.304	4.979	0	1	GJAF	
Brc1ccc2c(c1)[C@@H](c1ccnc(-c3ccco3)c1)NC1(CC1)C2	961611704	CTZNRDKGAJIWNO-LJQANCHMSA-N	381.273	4.872	0	1	GJAF	
Cc1c([C@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)cnn1-c1ccc(Cl)cn1	963102902	GJZHCFSMBONRFH-HTAPYJJXSA-N	396.897	4.652	0	1	GJAF	
CCC[C@]1([C@H](C)CC)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963177128	IAGJCOGZJRUDIP-ANTHHZPCSA-N	377.834	4.999	0	1	GJAF	
O=C(Nc1ccc2sc(-c3ccc(F)c(F)c3)nc2c1)N1CC[C@H](F)C1	1772586318	SDDIGJSVDNWSMW-NSHDSACASA-N	377.391	4.817	0	1	GJAF	
O=C(Nc1c[nH]c2ncc(-c3ccc(C(F)(F)F)cc3)cc12)c1cccnc1	1857582148	GBCPVZGNZHLUSA-UHFFFAOYSA-N	382.345	4.896	0	1	GJAF	
NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(CO)ccc23)c1	1857598302	PBHJPYXZRNIHCE-UHFFFAOYSA-N	392.446	4.777	0	1	GJAF	
CC(C)[C@@H]1CC[C@]2(C)C1=CC[C@]1(C)[C@@H]2C[C@H](O)[C@@]2(C)[C@H]1CC[C@]1(C)O[C@H]2[C@@H]1O	2356325281	NLVZPTYDJZNGCY-UMDRIFPXSA-N	388.592	4.711	0	1	GJAF	
O=C1CN(C(=O)c2ccccc2F)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1	2724555	JVDNHGVLKRELPZ-NRFANRHFSA-N	394.833	4.663	0	3	GJAF	
CN(C)C(=O)c1ccc(-c2nc(Nc3ccc(F)cc3)c3ccccc3n2)cc1	4267864	JEYUDZHKXGHRNI-UHFFFAOYSA-N	386.430	4.881	0	1	GJAF	
CCOC(=O)Nc1ccc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)cc1	13589545	FECWGHDLIXVDSF-UHFFFAOYSA-N	399.560	4.717	0	1	GJAF	
CC[C@H]1CCCCN1C(=O)/C=C/c1c(-c2ccccc2)nc2sc(C)nn12	26167228	MAHZBQKDIVMHII-UJGDBWEASA-N	380.517	4.571	0	1	GJAF	
CCn1cnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c1=O	28568883	QHCOBWPTHQJHDG-UHFFFAOYSA-N	385.254	4.576	0	1	GJAF	
C[C@@H]1CNc2c(sc3ccc4nc(-c5ccccc5F)ccc4c23)C(=O)N1	43017521	TXYQKEJLINYOCR-LLVKDONJSA-N	377.444	4.799	0	1	GJAF	
O=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)c1cccc(C(F)(F)F)c1	73198568	FQDXUJLXGMFAIY-QGZVFWFLSA-N	378.325	4.639	0	1	GJAF	
CN1CCN([C@@H]2c3ccccc3C[C@@H]2Cc2ccc(Cl)cc2Cl)CC1	82151854	PXCTTXCLRZRPBU-UTKZUKDTSA-N	375.343	4.697	0	1	GJAF	
CC(C)Sc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1cccnc1	100703730	FOOHXYQVPYMUMM-OAHLLOKOSA-N	396.516	4.928	0	1	GJAF	
CCCCn1cc(C(=O)N[C@@H]2C(C)(C)[C@@H]3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21	101541046	OOBBRVPUGUGFHT-PKAUSPCKSA-N	398.522	4.885	0	1	GJAF	
COc1cc2c(c(OC)c1)[C@@H](Cc1ccc(-c3ccccc3OC)cc1)NCC2	103173238	OJKIYAXLUWMMIL-JOCHJYFZSA-N	389.495	4.809	0	1	GJAF	
CC[C@]1(C(=O)NCCc2cc(Cl)c(Cl)s2)[C@@H](C)C1(Cl)Cl	103295271	KMAYJQNFSGZKSU-JMCQJSRRSA-N	375.148	4.934	0	1	GJAF	
COC(=O)N1CC[C@@H](c2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)C1	216007700	GFKWGTIEMRZGTL-CQSZACIVSA-N	398.846	4.742	0	1	GJAF	
CCCCOc1cc2nc(-c3cccc(CO)c3)[nH]c2cc1Br	586894694	BHPQONJDGVCWKB-UHFFFAOYSA-N	375.266	4.664	0	1	GJAF	
O=Cc1ccc(OCc2occc2-c2nc3cc(C(F)(F)F)cnc3[nH]2)cc1	586900076	BMRAHEBLIPZKIO-UHFFFAOYSA-N	387.317	4.628	0	1	GJAF	
CC(C)CCOc1ccc(Br)cc1-c1nc2cc(N)c(N)cc2[nH]1	586981369	JPFHMIUENMZLKE-UHFFFAOYSA-N	389.297	4.582	0	1	GJAF	
CCO[C@@H](C)c1nc(C)c(-c2nc3cc(Br)c(F)cc3[nH]2)s1	587014148	HIJPITABDFIPGD-QMMMGPOBSA-N	384.274	4.994	0	1	GJAF	
CC(C)(C)OC(=O)Nc1nc(Cc2nc3cnc4ccccc4c3[nH]2)cs1	587020005	BLOKUZGLJLVPBV-UHFFFAOYSA-N	381.461	4.505	0	1	GJAF	
Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cc(F)cc(Br)c2[nH]1	587117789	WQJGILQBJZKMGH-UHFFFAOYSA-N	397.557	4.537	0	1	GJAF	
O=C(c1nc2cnc(C(F)(F)F)cc2[nH]1)c1c(Cl)ccc(F)c1Cl	587133536	RQRLUBLGTHRQMS-UHFFFAOYSA-N	378.112	4.654	0	1	GJAF	
Oc1c(Br)ccc2nc(-c3ccc(Br)cc3F)[nH]c12	587143173	ZFQBZAFBEZCMKZ-UHFFFAOYSA-N	386.018	4.600	0	1	GJAF	
C[C@@H](CSc1ccc(F)cc1)c1nc2c(F)cnc(Br)c2[nH]1	587170106	IOSHURUWHLNOBF-QMMMGPOBSA-N	384.249	4.894	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@](CC2CCCCC2)(C(=O)O)[C@H]1c1ccc(F)cc1	587352660	NFIKCKDTJPSXGM-NZQKXSOJSA-N	398.430	4.684	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)cc(OC)c1)CC2=O	587459576	YDKGXERICFPTFX-GOSISDBHSA-N	391.261	4.822	0	1	GJAF	
Cc1nc(N2CCCCC2)ncc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587515537	TYIGOIQLRRNBJO-XMMPIXPASA-N	391.515	4.535	0	1	GJAF	
CCO[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@H]1Oc1ccccc1	587527266	ZZBPPALFHPMJTG-JRFVFWCSSA-N	378.468	4.526	0	1	GJAF	
CC(C)(C)Oc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	587590228	YFRILQIUXPAWJB-KNQAVFIVSA-N	391.423	4.667	0	1	GJAF	
COc1cccc2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[nH]c12	587590581	SRBOUWFHQUDFIS-WMZHIEFXSA-N	387.391	4.585	0	1	GJAF	
Cc1cc(C)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1CO	587824994	FEBZHCSPNFIZIH-YUNKPMOVSA-N	392.312	4.629	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]nc2-c2cccs2)N1	587850198	CPHPWNRXJVFHCF-XLFHBGCDSA-N	392.297	4.663	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc([C@@H]3CCCO3)s2)N1	587855761	VZJFNMZFANEJFP-RCAYSMOQSA-N	397.313	4.520	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCCc1ccccc1	587868172	WLNYXIGVIFUCPJ-UHFFFAOYSA-N	389.377	4.636	0	1	GJAF	
CC(=O)[C@@]1(CC(C)C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3	961792601	ZGIIBRJUMXPBSO-QHCPKHFHSA-N	386.536	4.668	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@@]1(CC3(CCCCC3)Cc3ccccc31)NCC2	962926968	CKIZFPBJPKZOFI-SANMLTNESA-N	388.555	4.674	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(Cl)nc(Cl)nc2Cl)N1	962947458	NGVGQDGQGJSJJF-CLAHSXSESA-N	381.694	4.932	0	1	GJAF	
CCOC(=O)C[C@@]1(c2ccc(Cl)cc2)c2ccc(F)cc2C[C@@H]2CCCN21	963112395	SLRNMLQMRLSSMN-SIKLNZKXSA-N	387.882	4.696	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCCn3cccc31)N(Cc1ccc(F)cc1)CC2	963301764	MAAXYUVQXHQYPU-XMMPIXPASA-N	376.475	4.732	0	1	GJAF	
COc1cccc(C[C@]2(CO)CCCN(Cc3ccc(-c4ccco4)cc3)C2)c1	12075071	DJBMSYARQFGBOA-RUZDIDTESA-N	391.511	4.772	0	3	GJAF	
CCc1c(Cc2cc(C)cc(C)c2)nc(SCC(=O)c2ccccc2)[nH]c1=O	29058001	RCYLVIMOIMNCJT-UHFFFAOYSA-N	392.524	4.515	0	1	GJAF	
COc1cc(OC)c([C@@H]2CC(c3ccc(-c4ccccc4)cc3)=NN2)c(OC)c1	29128910	KKPSXMIMAYDQRF-NRFANRHFSA-N	388.467	4.818	0	1	GJAF	
COC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2CCCc1ccccc1	29489378	XFTMPSNNVZPRHJ-WBADGQHESA-N	381.491	4.568	0	1	GJAF	
Cc1cc(Cl)ccc1OCc1nnc2n1CCN2c1ccc(Cl)cc1	40862285	FIFYEZQKHJFFLK-UHFFFAOYSA-N	375.259	4.624	0	1	GJAF	
CCc1c(C)nc(N2C(=O)CS[C@H]2c2c(Cl)cccc2Cl)nc1C	40976183	LPYQUOWMJUJJOX-INIZCTEOSA-N	382.316	4.741	0	1	GJAF	
Cc1ccc(OC2CCN(CCCC[C@]3(C)C(=O)Nc4ccccc43)CC2)cc1	45201774	ADIJOYIUXBRVHA-VWLOTQADSA-N	392.543	4.919	0	1	GJAF	
O=C(NCC1=C(F)CNCC1)c1c(-c2cccc(Cl)c2)ccc(Cl)c1F	49046622	WBOODGFYHYTNPC-UHFFFAOYSA-N	397.252	4.746	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C(C)/C(=C(\O)OC(C)C)[C@H]2c1ccccc1	100704420	GCTAIVHFYUHIFZ-ATPAHOSSSA-N	385.489	4.727	0	1	GJAF	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(C)c2)C2=C(O)CCCC2=N1	104080677	CUTRQLNVXVEVAG-LAUBAEHRSA-N	381.472	4.525	0	1	GJAF	
CC(C)(C)NC(=O)C1=CC[C@@H]2[C@H]3CCc4cc(C(=O)O)ccc4[C@H]3CC[C@]12C	253819931	ZDRGLSBALZDWBH-LFALDJFMSA-N	381.516	4.692	0	1	GJAF	
Cc1c(Oc2ccc(F)cc2F)c(OC(C)C)nn1-c1ccc(C2CC2)nn1	474604767	DTOUJTUKZGJIJV-UHFFFAOYSA-N	386.402	4.706	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1	586915272	CAOHSFRPQGZSLS-DJJJIMSYSA-N	390.361	4.678	0	1	GJAF	
OCCc1ccc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1	587152177	XEOGZHVMLLXGDU-NRFANRHFSA-N	380.394	4.544	0	1	GJAF	
O=NC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587333466	GLWKCSHZXVJCCV-IFMALSPDSA-N	377.371	4.552	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCCc3ccc(Br)cc31)O2	587372090	NXQVAMWJONXOQK-FQEVSTJZSA-N	386.289	4.927	0	1	GJAF	
Cc1ccc([C@@H](O)[C@]2(c3ccc(C)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587404146	OFRMDACJLMCMPF-JWQCQUIFSA-N	387.479	4.788	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cn(C(C)=O)c3ncc(C)cc13)CC2=O	587476993	SNGMOYSBFKHADF-QHCPKHFHSA-N	392.455	4.544	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(Br)c1	587540550	PHGAACWPOOVDAM-FXAWDEMLSA-N	397.224	4.858	0	1	GJAF	
CCC(CC)N1CCC2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12	587765880	DTBAVQFNWROTKO-CYBMUJFWSA-N	383.349	4.602	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3ccccc3n2)N1	587780013	XKJGJJHFDKSLSO-ODXCJYRJSA-N	385.280	4.934	0	1	GJAF	
COc1cccc2c1CC[C@]1(C2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587808048	NDQHKUIKOAAUCR-FKIZINRSSA-N	390.296	4.515	0	1	GJAF	
CC(C)Oc1ccc(OC(C)C)n1-c1cccc(-c2cccc(C(=O)O)n2)c1	587937038	GNCIBMBYJBBNFD-UHFFFAOYSA-N	380.444	4.812	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(CNC(=O)OC(C)(C)C)o2)N1	962944988	IKSCZALETYYZTJ-SPLOXXLWSA-N	395.503	4.799	0	1	GJAF	
Cc1ccc(N(C)c2nc3ncn(-c4c(C)cccc4Cl)c(=O)c3s2)cc1	1857558752	WIKDFJHTWNSOPE-UHFFFAOYSA-N	396.903	4.880	0	1	GJAF	
CSc1ccc(NC(=O)c2cnc(Nc3ccc4[nH]ncc4c3)s2)cc1	1857559811	NTQYVQVIPYUHQW-UHFFFAOYSA-N	381.486	4.737	0	1	GJAF	
CCOC(=O)c1c([C@H]2COC3(CCCCC3)O2)cc(-c2ccccc2)nc1C	1857602929	AXAQVIBGNLYJTI-HXUWFJFHSA-N	381.472	4.982	0	1	GJAF	
CC=C(C)C(=O)OCc1c2c(c(OC(=O)CC)c3occ(C)c13)C=C[C@@H](O)[C@H]2C	2356402475	IBWALLJACIGVDI-RHSMWYFYSA-N	398.455	4.557	0	1	GJAF	
CC[C@@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(Cl)cc1F	775804	HVNPWNQEYUKHIW-IAQYHMDHSA-N	396.890	4.568	0	1	GJAF	
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cccc(C(=O)N(C)C)c21	28571362	PHROHJIYKYCBCW-UGSOOPFHSA-N	377.315	4.881	0	1	GJAF	
CC(C)(C)CCN1C[C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3Cl)CC[C@H]2C1	66138843	XFFZKRBTUAINIL-XCRHUMRWSA-N	383.363	4.870	0	1	GJAF	
Brc1cccc(-c2nnc3ccc(-c4c[nH]c5ccccc45)nn23)c1	82060532	HXQGZMHCSGILJG-UHFFFAOYSA-N	390.244	4.702	0	1	GJAF	
CC[C@@H](C)Cn1c(-c2cccnc2)nc2c(NCc3ccc(F)cc3)ncnc21	82185635	HMUGQUDCWRPIMM-OAHLLOKOSA-N	390.466	4.686	0	1	GJAF	
Clc1cnc(N[C@H]2CCCNC2)cc1-c1cccc(NCC2CCCCC2)n1	169703693	QKMJCFGAACZSJG-KRWDZBQOSA-N	399.970	4.953	0	1	GJAF	
NCCCCN(Cc1cc2c(cn1)[nH]c1ccccc12)[C@H]1CCCc2cccnc21	200687359	KFAHIZIXUPRPBG-DEOSSOPVSA-N	399.542	4.730	0	1	GJAF	
C=CC(=O)Nc1ccc2ncnc(Nc3cc(F)c(Cl)c(Cl)c3)c2c1	473121204	GGBRHDVTKTXRBX-UHFFFAOYSA-N	377.206	4.944	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4ccc(Cl)nc4[nH]3)ccc12	586918467	LTQDMYIMHRXGJU-UHFFFAOYSA-N	383.835	4.639	0	1	GJAF	
CC(C)n1ncc2c1CCc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586986364	AQRGTVDHKXVBBW-UHFFFAOYSA-N	381.435	4.695	0	1	GJAF	
CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(SC)cc3[nH]2)cc1	587039511	FYBBEMFVQCMGDR-SFHVURJKSA-N	399.541	4.571	0	1	GJAF	
COc1ccc(C(=O)c2ccccc2-c2nc3ccc(Cl)nc3[nH]2)cc1F	587144227	KBBULMCFALGJHG-UHFFFAOYSA-N	381.794	4.657	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3sc(Br)cc31)O2	587412410	BXNRZEOMFWIYLM-KRWDZBQOSA-N	378.291	4.598	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cc(Cl)cc(OC(F)(F)F)c1)[C@@H](C2)C3=O	587418616	AENFAHRYQKIOIM-KBXCAEBGSA-N	398.764	4.910	0	1	GJAF	
O=C1C[C@@](c2ccc(Cl)cc2)(c2cncnc2)Oc2c1ccc1c2CCCC1	587498767	GMNYBJNHFRWTGJ-HSZRJFAPSA-N	390.870	4.918	0	1	GJAF	
O=C1C[C@H](c2c(Cl)cccc2N2CCOCC2)Oc2c1ccc1c2CCCC1	587510731	ZUHKLIPASKOPST-OAQYLSRUSA-N	397.902	4.762	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccn1Cc1ccco1	587575245	DZOHJZBNAOVJOA-OFNKIYASSA-N	387.391	4.538	0	1	GJAF	
Cc1ccc2nc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)[nH]c2c1	587801260	FJCAYCLYVIACJC-NSPYISDASA-N	388.284	4.571	0	1	GJAF	
COc1ccc(C[C@H](C)c2nc3cc(C)cc(Br)c3[nH]2)cc1OC	587926661	MWQGIOMJMVOUEN-LBPRGKRZSA-N	389.293	4.997	0	1	GJAF	
Brc1cccc([C@H]2NC3(CC3)Cc3ccc(Br)cc32)c1	961324686	NASGMFYQCTZOOG-MRXNPFEDSA-N	393.122	4.979	0	1	GJAF	
CC[C@]1(c2ccc(OC)c(F)c2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962703930	NWIUINRIMOUZMT-ZHRRBRCNSA-N	389.511	4.991	0	1	GJAF	
CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)[C@H](C)CN(C(C)C)C2	1857595746	NELDMGQUSGZZIN-LLVKDONJSA-N	386.546	4.706	0	1	GJAF	
O=C(Nc1cc(Cl)nc(Cl)c1)OCCCCCNCc1ccccc1	1857749474	KCHQKPAJDQOEDE-UHFFFAOYSA-N	382.291	4.897	0	1	GJAF	
COc1cc(C(=O)O[C@@H]2C=C(C)[C@@H](O)CC=C(C)CCCC2(C)C)ccc1O	2356557491	QPLFPJVRXCJSMX-GHTZIAJQSA-N	388.504	4.780	0	1	GJAF	
COc1ccc(NCC2(c3ccnc(-c4cccc(O)c4)c3)CC2)cc1OC	206016290	DQZIZYZYAKQOMP-UHFFFAOYSA-N	376.456	4.615	0	3	GJAF	
COc1cc2c(cc1OC)C(=O)[C@@H](CCC1CCN(Cc3ccccc3)CC1)C2	3814282	DINPORPBMKTYBO-FQEVSTJZSA-N	393.527	4.751	0	1	GJAF	
O=c1c(-c2cccs2)nc2cnc(Oc3ccccc3)nc2n1-c1ccccc1	4238201	MGVJVDZANDZGJJ-UHFFFAOYSA-N	398.447	4.697	0	1	GJAF	
Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(F)cc2)C1	8624212	KLSWIVYBWLKUCP-FYYLOGMGSA-N	375.491	4.889	0	1	GJAF	biogenic
Fc1ccc(-c2[nH]c(-c3c(F)c(F)nc(F)c3F)nc2-c2ccncc2)cc1	13444990	YXKXKUHMIZHMLM-UHFFFAOYSA-N	388.299	4.896	0	1	GJAF	
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCCN2C(=O)C(F)(F)F	26969946	KAIIHWJRRCUXFV-UBOBUHSGSA-N	387.486	4.533	0	1	GJAF	
COc1ccc(C(=O)O)cc1NC(=O)[C@H]1C[C@@H]1c1ccc(-c2ccccc2)cc1	28094307	LIYUGCBTHQWVSE-UXHICEINSA-N	387.435	4.803	0	1	GJAF	
Cc1ccc(N)[n+](CCCCCCCCCCCC[n+]2cc(C)ccc2N)c1	28865276	WGKKMZHXVWUCKH-UHFFFAOYSA-P	384.612	4.644	0	1	GJAF	
Cc1cc(C)c(NC(=O)C(Br)(C(F)(F)F)C(F)(F)F)c(C)c1	68574013	UEFZECRMUVDBQI-UHFFFAOYSA-N	392.137	4.809	0	1	GJAF	biogenic
Cn1cc(-c2cc3c(Nc4cccc(OC(F)(F)F)c4)nccc3n2C)cn1	82078171	UBNVJJBCZCHVCX-UHFFFAOYSA-N	387.365	4.616	0	1	GJAF	
Cc1cccc(-c2nc(NCC3CCCCC3)ncc2C(=O)N2CCCC2)c1	82145808	LKWJDCAQPGXNRM-UHFFFAOYSA-N	378.520	4.680	0	1	GJAF	
Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C	96272959	RTNOWHVTNCEMDM-NQIIRXRSSA-N	395.522	4.758	0	1	GJAF	
COc1cc(-c2nc3cc(Br)c(C)c(C)c3[nH]2)cc(Cl)c1O	587045663	AVQZYRBETMTUCA-UHFFFAOYSA-N	381.657	4.977	0	1	GJAF	
Clc1cccc(Cl)c1[C@H]1C[C@H]1c1nc2nc(Br)c[nH]c-2n1	587050621	PXKGEDVPDJMOME-NKWVEPMBSA-N	384.064	4.645	0	1	GJAF	
C[C@@H](Oc1cccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1)C(=O)O	587107681	SWZGAGJSAMBFED-CQSZACIVSA-N	395.414	4.965	0	1	GJAF	
COc1cc(OC)c2[nH]c(-c3cccc(NC(=O)c4ccc(F)cc4)c3)nc2c1	587163194	MARKCEWEILGBGO-UHFFFAOYSA-N	391.402	4.639	0	1	GJAF	
Fc1ccc2[nH]c(-c3nc4c(F)cnc(Br)c4[nH]3)c(Cl)c2c1	587174876	NDUNZYDJRIQKIK-UHFFFAOYSA-N	383.583	4.800	0	1	GJAF	
C[C@@]1(c2ccc3c(c2)CCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587357779	OPGOIIVXGUMHIL-UPVQGACJSA-N	390.410	4.741	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](COc1ccccc1Br)CC2=O	587456752	AXDBGAIIYXEXMT-GFCCVEGCSA-N	391.261	4.520	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCN(c3ccc(F)c(F)c3)CC1)CC2=O	587468998	ZNTCAOSEGKRATR-UHFFFAOYSA-N	387.426	4.627	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3ccc(C=O)cn3)cc1)CC2=O	587489864	WMNJCEZGLBZALQ-QHCPKHFHSA-N	387.435	4.926	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(Cl)c(N)cc32)N1	587702880	XCFIRKALAZRHQD-NIVTXAMTSA-N	395.703	4.548	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(F)cc(F)c2F)N1	587722604	YTAPFXLUOPRSDY-RBHXEPJQSA-N	388.202	4.803	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3cc(F)ccc3n2C)N1	587730470	ITSALXHDSRDBQE-APBUJDDRSA-N	391.259	4.843	0	1	GJAF	
Cc1cc(C)c2c(c1)[C@]1(CCO2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587837037	YXIYVVJHBTVSLS-RBZFPXEDSA-N	390.296	4.765	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc3c(s2)CCCC3)N1	587858590	RUBBFCVMVNASCI-JDNHERCYSA-N	381.314	4.547	0	1	GJAF	
Cn1cc([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)c(-c2ccccc2Cl)n1	963093104	BHRLZHBVUFLCCB-AOMKIAJQSA-N	381.882	4.990	0	1	GJAF	
COc1ccc2c(c1)CC[C@]1(CCCCN1CCc1ccccc1Cl)C2=O	1772613607	JEOFJBMTJYVVKA-HSZRJFAPSA-N	383.919	4.945	0	1	GJAF	
Cc1cc(C2=NNC(=CN3CCc4sccc4[C@@H]3c3cccs3)O2)c(C)o1	1857578944	KIOKNTLQYRUEKH-LJQANCHMSA-N	397.525	4.747	0	1	GJAF	
CC1=C[C@H](CO)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C(F)(F)F)cc1	2356753642	QEBMZQOFOKOJHS-YQVWRLOYSA-N	383.454	4.559	0	1	GJAF	
[O]C(=C1C=CN(CC(=O)c2ccc(Br)cc2)C=C1)c1ccccc1	2356852421	LBOWOQAMEMPXHI-UHFFFAOYSA-N	381.249	4.817	0	1	GJAF	
Cc1ccc(CN2CCCC[C@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)o1	15074616	ZVJDSSCBPPZESO-QFIPXVFZSA-N	391.471	4.769	0	3	GJAF	
CCOC(=O)c1cnc2c(cnn2/C=C/c2ccccc2)c1NC1CCCCC1	13491862	NJNDYFSWYVYLAM-BUHFOSPRSA-N	390.487	4.981	0	1	GJAF	
C[C@@]1(C(=O)O)CC(c2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)=NO1	66075560	YLDWAFKIYBLEKQ-IBGZPJMESA-N	388.345	4.617	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccc(F)cc2)n1	82141038	PNTBSNRYKVILJN-HRCADAONSA-N	384.499	4.611	0	1	GJAF	
O=c1ncn(CC2CCCC2)c2ccc(Oc3ncccc3C(F)(F)F)cc12	96923006	XBJWDYDPARFEQB-UHFFFAOYSA-N	389.377	4.793	0	1	GJAF	
COc1ccc(Nc2nc3cccc(-c4c(F)cccc4OC)c3o2)cc1N	169326841	AATRJMCVLUZFSH-UHFFFAOYSA-N	379.391	4.977	0	1	GJAF	
O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3cccnc3)n2)CC1	299820261	FWQQDNOVVCTIAT-SAABIXHNSA-N	388.471	4.509	0	1	GJAF	
CC(C)[C@@](C)(O)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1	586891085	SEIUXQXVUVJMAO-LJQANCHMSA-N	389.293	4.768	0	1	GJAF	
Cc1ccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1C	587001940	BOLCQSXTHUBOFQ-GFCCVEGCSA-N	385.261	4.578	0	1	GJAF	
COc1cccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c12	587025576	HMLXOKCCFLEXPN-SZMVWBNQSA-N	395.528	4.708	0	1	GJAF	
CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cnnc(O)c2[nH]1	587071305	JNUNOFRHTZBGLG-VCEFJNLBSA-N	375.259	4.731	0	1	GJAF	
CCOC(=O)CSCc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587101929	JTSIDZBSGMHGAZ-UHFFFAOYSA-N	377.465	4.551	0	1	GJAF	
Cn1nnc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)c1C(F)F	587129541	XNALTOMQHSDFDF-UHFFFAOYSA-N	382.399	4.573	0	1	GJAF	
CN1CC[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21	587344984	OIEHHSICZQUTDA-LADGPHEKSA-N	389.426	4.626	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(-c4ccccc4)cnc1Cl)[C@@H](C2)C3=O	587421096	NMLNQCBSJHIWTH-KKSFZXQISA-N	377.827	4.899	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(OCC)cc3c1O[C@@H](C)C3)CC2=O	587491220	NUJXJQDWSHOZHH-ZSEKCTLFSA-N	382.456	4.773	0	1	GJAF	
Cc1c(C(=O)O)[nH]c2c1[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)CC(C)(C)C2	587528329	XEYHDNXVKYGXHT-DEOSSOPVSA-N	393.483	4.733	0	1	GJAF	
CCN(CC)CC1([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CCCC1	587567904	AOXHKBCOJUDZBB-REWPJTCUSA-N	395.499	4.625	0	1	GJAF	
CCCn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C2CC2)n1	587580759	JFEHFDUFJOHSFO-WMZHIEFXSA-N	390.439	4.579	0	1	GJAF	
COc1ccc(-c2nc3cc(Br)c(C)c(C)c3[nH]2)c(OC)c1C	587786879	HQMPIQKLGLXSLI-UHFFFAOYSA-N	375.266	4.935	0	1	GJAF	
CCO[C@@H]1C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1(CC)CC	587814357	YUNHQKRXKHPRKY-OEPMTFCVSA-N	384.333	4.933	0	1	GJAF	
c1ccc(CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1	653699474	WGZMEYJQURFGQU-UHFFFAOYSA-N	386.539	4.610	0	1	GJAF	
CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1cc3ccoc3cc1O)O2	2356409755	QYEOYUIEGPQFLJ-LJQANCHMSA-N	380.396	4.765	0	1	GJAF	
CCCN1CCC(C(=O)N[C@H](c2ccc(Cl)cc2)c2ccsc2)CC1	61930198	SZEHAIXUFQFCFB-LJQANCHMSA-N	376.953	4.729	0	3	GJAF	
O=C(CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1	13761273	JSVKMSWJZVKEGB-UHFFFAOYSA-N	377.227	4.744	0	1	GJAF	
CC(C)C[C@H]1C[C@@]2(CC[C@]3(C(C)C)C[C@H]23)Oc2c(C=O)c(O)c(C=O)c(O)c21	33831134	DRQVGVASTZKOLP-UFTMPFERSA-N	386.488	4.830	0	1	GJAF	biogenic,in-vitro
CC(=O)SCC(=O)c1ccc(NCc2ccc(OC(F)(F)F)cc2)cc1	35793127	UUCPEMPYXAMCPU-UHFFFAOYSA-N	383.391	4.660	0	1	GJAF	
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c1C[C@@H](O)CC2	38937015	IQPMSDJIRGAEEF-LBPRGKRZSA-N	384.785	4.852	0	1	GJAF	
CCCCCOc1c(OC)cc2c3c1-c1cc4c(cc1C[C@H]3N(C)CC2)OCO4	40395352	GEBXHLAHPLHQEX-GOSISDBHSA-N	395.499	4.745	0	1	GJAF	
Cc1cc(NC(=O)c2nscc2NCc2ccncc2)ccc1C(F)(F)F	40892567	NMPXQVMGSSZQOY-UHFFFAOYSA-N	392.406	4.730	0	1	GJAF	
CNCCNCc1ccc(-c2ccc(-c3nc4c(C)cccc4[nH]3)s2)cc1	45186757	VQZJRZLJVAZJPT-UHFFFAOYSA-N	376.529	4.576	0	1	GJAF	
CCc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1	66123070	MUNRJWLNSOFTGH-QFIPXVFZSA-N	391.536	4.686	0	1	GJAF	
O=C(c1ccc2c(c1)c1ccccc1n2CC1CCOCC1)N1CCCCC1	96938378	XPJGJCQEVSPUAG-UHFFFAOYSA-N	376.500	4.847	0	1	GJAF	
CCC[C@@H](OC(=O)COc1ccc(Cl)cc1Cl)P(=O)(OC)OC	103210602	RDVVZFJYIDVUAS-AWEZNQCLSA-N	385.180	4.528	0	1	GJAF	
CCCCCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1ccc(OC(F)F)cc1	104115894	FWTFIFQQDOZSNF-SCDSTIRESA-N	392.406	4.551	0	1	GJAF	
Cc1ccc2c(ccn2-c2cc(C(=O)N3Cc4ccccc4C3)c(O)cc2O)c1	169343539	IPKXNHRYZPSSFR-UHFFFAOYSA-N	384.435	4.506	0	1	GJAF	
CC(=O)C(C(C)=O)c1ccccc1-c1nc2cc(C)c(Br)cc2[nH]1	586880698	BCMHETRBQJUUBD-UHFFFAOYSA-N	385.261	4.562	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	586917724	URYOFJFKSVLMKY-DJJJIMSYSA-N	392.352	4.937	0	1	GJAF	
O=C(O)c1cccnc1SCc1nc2ccc(OCc3ccccc3)cc2[nH]1	586967781	DTRZYYGIYIVHOF-UHFFFAOYSA-N	391.452	4.527	0	1	GJAF	
Cc1cc(Br)cc2nc(-c3cccc(-c4csc(=N)[nH]4)c3)[nH]c12	587020582	BZNLPUWEFLHIER-UHFFFAOYSA-N	385.290	4.837	0	1	GJAF	
CCNC(=O)c1ccc(-c2ccc(Cc3nc4cccc(F)c4[nH]3)cc2)cc1F	587147448	NQQZTPZJXFZFGB-UHFFFAOYSA-N	391.421	4.849	0	1	GJAF	
Fc1ccc(-n2cnc3ccccc32)c(-c2nc3c(F)cnc(Cl)c3[nH]2)c1	587157758	CFBVADNQMZXGOT-UHFFFAOYSA-N	381.773	4.895	0	1	GJAF	
CN(C)[C@@H](c1ccc(F)cc1)c1nc2cc(Cl)cc(Br)c2[nH]1	587162245	AHQUOHUDGPFKHH-HNNXBMFYSA-N	382.664	4.769	0	1	GJAF	
CCCCc1ccc(C(=O)c2c(CO)oc3cc(Br)cnc23)cc1	587276353	MTZQVJWQIIZCEP-UHFFFAOYSA-N	388.261	4.656	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccc(Cl)c(C(=O)O)c3)o1)O2	587377731	XWQBAFYBCGQNBF-IBGZPJMESA-N	397.814	4.895	0	1	GJAF	
COc1cccc(C[C@@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1	587445249	ZZQMBAAQOHAABQ-BWKNWUBXSA-N	386.447	4.589	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cncc(Br)c1C)CC2=O	587458214	HUGZVMUDABZWKP-QGZVFWFLSA-N	376.250	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(C)nn(-c3ccccn3)c1Cl)CC2=O	587461495	MXQJNHAPJXGCBZ-KRWDZBQOSA-N	397.862	4.594	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(OC)c1OC(F)F)CC2=O	587467357	TYWHEKXQPXUHPC-KRWDZBQOSA-N	378.371	4.661	0	1	GJAF	
COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1N1CCCC1	587515516	SSYVTVOSYFFISW-JOCHJYFZSA-N	377.484	4.881	0	1	GJAF	
CCCn1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587576328	IXYGODPMNAWSPD-NFBKMPQASA-N	377.440	4.923	0	1	GJAF	
COCCCc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587597786	RVPULIIRDXYPDB-URXFXBBRSA-N	390.435	4.674	0	1	GJAF	
COC(=O)c1[nH]c2ccc(F)c(Cl)c2c1C(=O)c1ccc(OC(F)F)cc1	587628851	ATOHPKQJUPRLLV-UHFFFAOYSA-N	397.736	4.579	0	1	GJAF	
Cc1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C)c1O	587819820	BOINBTZUCJELJF-BUXKBTBVSA-N	378.285	4.708	0	1	GJAF	
Cc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C)c1O	587823963	XWQKHHMWTDQTEI-BLVKFPJESA-N	378.285	4.708	0	1	GJAF	
O=C(CNc1cccc(C(F)(F)F)c1)n1nc2cc1Oc1ccc(F)cc1-2	587873834	JQHFNXWDKGBCGZ-UHFFFAOYSA-N	377.297	4.566	0	1	GJAF	
COc1ccc2c(c1)C[C@@H](c1nc3cc(Br)c(F)c(F)c3[nH]1)CC2	587938430	WCGOIFBUDSUHPP-JTQLQIEISA-N	393.231	4.885	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(OC)c(SC)cc2OC)N1	962944209	HGAPIMVEKOWXRM-DMZKTXOQSA-N	382.529	4.921	0	1	GJAF	
C[C@H](c1cccc(Cl)c1)N(C(=O)c1ccccc1)[C@@H](C(N)=O)c1ccccc1	1772645624	XJZKEYDFQQZAPA-IIBYNOLFSA-N	392.886	4.770	0	1	GJAF	
CC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN(C)[C@H](C)[C@@H]2CC[C@@H]34)C1	2356575585	SMOKXAYUYIKLDV-MNDRQORFSA-N	384.608	4.726	0	1	GJAF	
O=C1CN(C(=O)c2ccccc2)[C@H](c2ccccc2)c2cc(Cl)ccc2N1	2456608	OFMNKAGJQBBBLA-OAQYLSRUSA-N	376.843	4.524	0	3	GJAF	
O=C1CN(C(=O)c2ccccc2Cl)[C@H](c2ccccc2)c2cc(F)ccc2N1	2724732	DFCLRVDNGIWTHR-OAQYLSRUSA-N	394.833	4.663	0	1	GJAF	
COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1ccc(C=O)cc1)C(F)(F)F	28862434	CCMNCWDOPDWHKL-FQEVSTJZSA-N	398.396	4.851	0	1	GJAF	
COc1ccc(C(=O)c2ccc(CN(C)Cc3cccc(C)c3)cc2)cc1OC	40896834	IVCCFUHRUFOLOP-UHFFFAOYSA-N	389.495	4.875	0	1	GJAF	
N[C@H]1CCN(Cc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)c2)C1	45210890	LUEKCGJMLDCWAT-NRFANRHFSA-N	386.474	4.569	0	1	GJAF	
O=S(=O)(c1cccc2ccccc12)c1cn([C@H]2CCCNC2)c2ccccc12	49032808	LIBUOJHNQOIQIS-SFHVURJKSA-N	390.508	4.552	0	1	GJAF	
COc1ccc([C@@H]2C3=C(O)CCCC3=Nc3nc(-c4ccccc4C)nn32)cc1	103541749	GKCBDPNMQVLTFJ-OAQYLSRUSA-N	386.455	4.934	0	1	GJAF	
Cc1nc(C(F)(F)F)cn1-c1ccc(NCc2c(F)cc(F)cc2F)nc1	149806861	GUKIOYBVVCEJCO-UHFFFAOYSA-N	386.299	4.624	0	1	GJAF	
COc1cc(C[C@@]23CCCC(C)(C)[C@@H]2CC(=O)O3)c(OC)c(OC)c1C(C)C	198353602	JAXRXEWQEYJZPX-SBUREZEXSA-N	390.520	4.890	0	1	GJAF	
COc1ccc(Cn2cc3c(c2-c2ccc(OC)cc2)CCc2cnoc2-3)cc1	203387895	JSHPAVXOZAPEHH-UHFFFAOYSA-N	386.451	4.974	0	1	GJAF	
Cn1cncc1-c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1	204020068	MZQNKAUAQQLZRL-UHFFFAOYSA-N	392.466	4.704	0	1	GJAF	
Cc1cnc2nc1-c1cccc(c1)OCCC=CCN(C)Cc1cccc(c1)N2	254135639	RPAYUDDKBDJILL-UHFFFAOYSA-N	386.499	4.966	0	1	GJAF	
Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3occc3C)cc1Cl)C2=O	473158393	WMBBZVHMQPQPSK-UHFFFAOYSA-N	394.814	4.603	0	1	GJAF	
Clc1ccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2c1	586999375	YWHQKELFOPRZTE-DAFODLJHSA-N	377.625	4.878	0	1	GJAF	
Cc1nc(COc2cccc(-c3nc4cc(C(F)(F)F)ncc4[nH]3)c2)cs1	587020346	ONRCOBMNILTYFJ-UHFFFAOYSA-N	390.390	4.988	0	1	GJAF	
O=C(Nc1ccccc1Cl)c1nc2cnc(C(F)(F)C(F)(F)F)cc2[nH]1	587060761	UKCVAWMHSZTYGS-UHFFFAOYSA-N	390.699	4.518	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CCc2c1nc1cccc3c1c2-c1ccccc1C3=O	587104521	RDKNDPAEMRBYEG-SFHVURJKSA-N	386.451	4.958	0	1	GJAF	
Cc1cc(Br)c2[nH]c(C3(O)CCC(C(F)(F)F)CC3)nc2c1	587127146	SQUCYUDVRYKBJP-UHFFFAOYSA-N	377.204	4.574	0	1	GJAF	
Fc1cc(CCc2nc3c(Cl)c(Br)cnc3[nH]2)cc(F)c1F	587139323	HITFRFZNLCADOC-UHFFFAOYSA-N	390.590	4.576	0	1	GJAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3c(Cl)c(Br)cnc3[nH]2)c1F	587152396	MMPOJJAENUIGSN-JGVFFNPUSA-N	384.611	4.923	0	1	GJAF	
Fc1cc2c(c(Cc3nc4ccc(OCc5ccccc5)cc4[nH]3)c1)OCOC2	587170947	HBLHGUZHPMZDBR-UHFFFAOYSA-N	390.414	4.738	0	1	GJAF	
CC(C)(C)OC(=O)NC1(c2nc3cccc(C(C)(C)C)c3[nH]2)CCC(O)CC1	587237251	OFRDYYQQVCOUIV-UHFFFAOYSA-N	387.524	4.515	0	1	GJAF	
C[C@]1(c2ccc(C=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587359049	ZKIQICKDJPLPBY-JTHBVZDNSA-N	376.383	4.618	0	1	GJAF	
COc1cccc(COc2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)c1	587399491	KJHLXTLUEXRHSU-HSZRJFAPSA-N	389.451	4.871	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1c(F)cccc1F)[C@@H](C2)C3=O	587421784	APWXQCSJFFEOPR-HJPURHCSSA-N	378.374	4.665	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cc(F)ccc1F)[C@@H](C2)C3=O	587424923	XXOIURKXZQEVSS-FDDCHVKYSA-N	378.374	4.665	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1nccc4ccccc14)[C@@H](C2)C3=O	587434953	CBMFHLVFYZDGDP-LVXARBLLSA-N	393.442	4.935	0	1	GJAF	
O=C(O)c1ccc([C@@]2(c3ccncc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587516302	VPBLGVKEQVKYAY-RUZDIDTESA-N	399.446	4.568	0	1	GJAF	
CC(=O)n1cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(C)cnc21	587517045	ZTYYUMKAHOJIFY-XMMPIXPASA-N	388.467	4.764	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CC[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)C1	587518449	INOUCXLIRGGKHU-LSRZYVKLSA-N	397.515	4.546	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(F)c2cccnc12	587569819	MFIWTXWFFBFWPV-WMZHIEFXSA-N	387.366	4.782	0	1	GJAF	
O=C(c1sc2ccccc2c1Cl)n1ncc2ccc(Cl)cc2c1=O	587653530	ISGBAKHDZNDOCC-UHFFFAOYSA-N	375.236	4.607	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(=O)c2ccc(Cl)cc2)N1	587698702	JADIFSPSCKSSIC-MLCYQJTMSA-N	396.687	4.874	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccco2)(C(F)(F)F)N1	587709008	HFJWOIMSCGBISM-CLAHSXSESA-N	378.163	4.521	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587758567	QTKOLHCQXSRXLL-YPMLDQLKSA-N	380.305	4.606	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccncc2)N1	587775922	AKLCWHLJAXZZSS-SPLOXXLWSA-N	397.291	4.809	0	1	GJAF	
CCc1ccc(OC)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587804471	BIGJEKSUGWCPMJ-WYRIXSBYSA-N	378.285	4.783	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(S)[nH]c3ccccc23)N1	587844515	NZHFESBKRDAPCP-XLFHBGCDSA-N	391.309	4.982	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(c2)NCCS3)N1	587857738	UJKOIMCFQNSKJX-MLCYQJTMSA-N	393.325	4.729	0	1	GJAF	
CCC[C@@]1(c2c(C)c3ccccc3n2C)NC[C@H]2CC(=O)N(C)c3cccc1c32	963029053	PNQDUKKLLORRKR-CRICUBBOSA-N	387.527	4.584	0	1	GJAF	
CC1(C)CN[C@@](c2ccncc2)(c2cccc(Cl)c2)c2cc3c(cc21)OCO3	963390150	FZGMQUMPOQEVRL-QHCPKHFHSA-N	392.886	4.636	0	1	GJAF	
CCOC(=O)[C@@H](C)N[P@](=O)(COC)Oc1c(C(C)C)cccc1C(C)C	1772638635	VBZDDQROOJHQGF-WZQKQDCOSA-N	385.441	4.650	0	1	GJAF	
C[C@]12CC[C@H](O)[C@](C)(C(=O)O)[C@@]1(C)CCc1cc3[nH]c4ccccc4c3cc1O2	2356436737	YNTOPUMYVJPJLZ-TWDDROGUSA-N	393.483	4.657	0	1	GJAF	
C[C@]1(C(=O)Nc2cccc3ccccc23)CCN1C(=O)Cc1ccccc1Cl	61908963	GMHCBHOFNDQGJE-HSZRJFAPSA-N	392.886	4.665	0	3	GJAF	
CCOc1ccccc1N(C(=O)CC)C1CCN(CCc2ccccc2)CC1	27880509	VGMHCHGATBJQFC-UHFFFAOYSA-N	380.532	4.535	0	1	GJAF	
O=C(CS(=O)(=O)c1ccccc1)c1ccc(-c2ccc(Cl)cc2Cl)o1	28874798	MVOVSKIHGHKXDY-UHFFFAOYSA-N	395.263	4.910	0	1	GJAF	
CC(C)C[C@H]1C[C@@]2(C[C@H]3CC[C@H]3C2(C)C)Oc2c(C=O)c(O)c(C=O)c(O)c21	38426104	HJUFKGISWDHSRD-DOGSQSLWSA-N	386.488	4.830	0	1	GJAF	
CNc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1	84653965	NPHISIWOTZMYIW-UHFFFAOYSA-N	375.925	4.806	0	1	GJAF	
CCOC(=O)[C@@H](C)Oc1ccc(NC(=O)COc2ccccc2[C@@H](C)CC)cc1	95560805	MOYYGWKUZBFOJM-DLBZAZTESA-N	399.487	4.548	0	1	GJAF	
Cc1cccc(-c2cc(-c3ccc(OCc4ccccc4)cc3O)nc(N)n2)c1	98084091	MVJUXZQGMXIFNP-UHFFFAOYSA-N	383.451	4.986	0	1	GJAF	
CCOP(=O)(OCC)[C@H](NC(=O)/C=C/c1ccccc1)c1ccccc1F	103212586	CSWHSTRHFRNPNM-JWHUVLAVSA-N	391.379	4.920	0	1	GJAF	
C[C@H](O)c1c(N(CCCF)S(=O)(=O)c2ccccc2)sc2ccccc12	115231517	JOAIUUMATSIPBK-AWEZNQCLSA-N	393.505	4.510	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)OC(C)(C)C)CC[C@H]4[C@@H]3CC[C@H]12	299819468	AENAMZRBTXTPMX-NOBFDZGFSA-N	389.580	4.808	0	1	GJAF	
CCS(=O)(=O)c1ccccc1-c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1	586923062	XIJGAMYOEFJDNB-UHFFFAOYSA-N	388.798	4.696	0	1	GJAF	
Cc1nc2sccn2c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586994095	UCEIZAGNHKWVDB-UHFFFAOYSA-N	383.432	4.836	0	1	GJAF	
Oc1ccc2nc(-c3cccc(N=c4[nH]c(-c5ccccn5)cs4)c3)[nH]c2c1	587020981	GKSAEHNIPFHFFE-UHFFFAOYSA-N	385.452	4.620	0	1	GJAF	
COc1cc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c2cc1Cl	587030126	YOMUUMYVWZQGAZ-UHFFFAOYSA-N	395.875	4.746	0	1	GJAF	
Fc1c(Br)cc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2c1F	587083970	GCGCADOBANCPKL-UHFFFAOYSA-N	384.611	4.732	0	1	GJAF	
Cc1nc2cccc3c2c(c1C1C(=O)CC(C)(C)CC1=O)-c1ccccc1C3=O	587208444	WNDPSKCINKKWQX-UHFFFAOYSA-N	383.447	4.796	0	1	GJAF	
NC(=O)Nc1cccc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1	587241469	DIHDPVJNBCKWEC-UHFFFAOYSA-N	399.170	4.502	0	1	GJAF	
CC[C@@]1(c2ncccc2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587334937	GEWDTMCOQVPXAV-NFBKMPQASA-N	377.415	4.899	0	1	GJAF	
CC[C@@]1(c2cccc(N)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339709	UQTIERPXQOMVPC-GGAORHGYSA-N	377.415	4.778	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(=O)O)(c1ccc(CC(C)C)cc1)O2	587409879	XFTPJFRORHGYQS-HSZRJFAPSA-N	381.472	4.501	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cn(CCN(C)C)c3ccccc13)CC2=O	587479124	YWWDGWSEJPNBAT-QHCPKHFHSA-N	392.499	4.568	0	1	GJAF	
C[C@@]1([C@@H]2CCN(Cc3ccccc3)C2)CC(=O)c2ccc3c(c2O1)CCCC3	587517607	QSLCVZJDGBRFCX-NLFFAJNJSA-N	375.512	4.811	0	1	GJAF	
Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1C1CC1	587752349	RJDDPKDYYFHVNL-APBUJDDRSA-N	377.301	4.965	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(C3CCCCC3)CC2)N1	587768865	MWCXZIXHVUSNHI-CQSZACIVSA-N	395.360	4.746	0	1	GJAF	
Cc1ccc(/C=C/[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587773517	ZCHNZPZUSBCONM-CAVLWHRYSA-N	375.285	4.889	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccncc2)N1	587779442	SJWGDQOFFIPKNM-SZNDQCEHSA-N	397.291	4.809	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1cc(-c3cccc(Cl)c3)no1)N(C)[C@H](C)C2	962617248	BYORFMONRJIPLO-LRTDBIEQSA-N	398.890	4.978	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](c1ccccc1C)(C(F)(F)F)N(C)[C@H](C)C2	962620309	FWWPWCNGTICRLE-VLIAUNLRSA-N	379.422	4.695	0	1	GJAF	
CC(=O)c1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)cc1	1857611974	LKIOQGOUJBWKHX-UHFFFAOYSA-N	380.791	4.775	0	1	GJAF	
CCCC=C1OC(=O)C2=C[C@H]3CC[C@@]12[C@@]1(OC(=O)C2=C1CCC=C2)[C@H]3C(C)C	2356781727	BSZGLQXKLRCULB-OPJFBBAISA-N	380.484	4.778	0	1	GJAF	
COC(=O)c1ccc2nc(C3CCCCC3)c(Cc3ccccc3OC)n2c1	199371658	YVAMAAHQJSDURV-UHFFFAOYSA-N	378.472	4.768	0	3	GJAF	
COc1ccc(-c2noc(C)c2C(=O)NCC(C)C)cc1OCc1ccccc1	776491	GATCWIJUJKCIOQ-UHFFFAOYSA-N	394.471	4.623	0	1	GJAF	
Cc1ccn2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nc2c1C	839494	KDSWLPVULUCPSK-UHFFFAOYSA-N	394.471	4.828	0	1	GJAF	
CCN(CC)CCNC(=O)c1ccccc1Nc1c(Cl)cccc1Cl	1634417	LJFGNFFRBPKTIP-UHFFFAOYSA-N	380.319	4.809	0	1	GJAF	
O=C(NCCOc1ccccc1)c1c(-c2ccc(F)cc2)noc1-c1ccoc1	2478471	RJSRWYDXOZGSRD-UHFFFAOYSA-N	392.386	4.550	0	1	GJAF	
COc1cccc(CN(CCCN2CCCC2)c2cc(-c3ccccc3)no2)c1	13437448	UVOVGZPLZNTQFE-UHFFFAOYSA-N	391.515	4.843	0	1	GJAF	
COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CCCC[C@@H]23)cc1OC	26568381	IPBKYRYKTIGBGW-RTBURBONSA-N	384.520	4.779	0	1	GJAF	
c1ccc(-c2c[nH]c([C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccncc4)N3)n2)cc1	26751077	MUTDMJWUAKSDSX-JTHBVZDNSA-N	391.478	4.929	0	1	GJAF	
CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc(F)c1	35815164	ANPFZNKOHNLVIS-IBGZPJMESA-N	380.385	4.906	0	1	GJAF	
C=CC(=O)Nc1cccc(Oc2ncnc3[nH]cc(-c4ccc(OC)cc4)c23)c1	66102526	QHHNSNKJCRLMJK-UHFFFAOYSA-N	386.411	4.550	0	1	GJAF	
Cc1ccsc1CN(C)c1ncnc2ccc(-c3ccc([C@@H](C)O)o3)cc12	66129271	RVKDJIJBTOMIID-CQSZACIVSA-N	379.485	4.949	0	1	GJAF	
Cc1cc(C)c2sc(C(=O)N(C)C)c(-c3ccc(CCC(=O)O)cc3)c2c1	66251358	QLWJDADNAVASIE-UHFFFAOYSA-N	381.497	4.904	0	1	GJAF	
CC(=O)C[C@@H](C)CCc1cnc(Oc2ccc(OCc3ccccc3)nc2)nc1	96167498	HRCHOMRDSMGGRB-KRWDZBQOSA-N	391.471	4.791	0	1	GJAF	
COc1cccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(SC)nc(O)c32)c1	100704437	JILFRUJXERPLIY-OAHLLOKOSA-N	397.500	4.763	0	1	GJAF	
O[C@@H](CN1[C@H]2CC[C@H]1CC(c1ccccc1)C2)c1ccc(Br)cc1	100799604	MFENLEFQLPLCJU-ACRUOGEOSA-N	386.333	4.893	0	1	GJAF	
CC[C@@]1(C(=O)NCCc2cc(Cl)sc2Cl)[C@H](C)C1(Cl)Cl	103295256	WPXWTWCJPBHEKA-MADCSZMMSA-N	375.148	4.934	0	1	GJAF	
C[C@@H](C(=O)Nc1ccc([C@H]2CCNC2)cc1)c1cccc(C(=O)c2ccccc2)c1	117732052	PBSXTPCUNUKMLO-JPYJTQIMSA-N	398.506	4.737	0	1	GJAF	
CCCCCNC(=O)[C@H]1C(C)=Nc2ccnn2[C@H]1c1ccc(Cl)c(Cl)c1	169720759	BSNFYJQHPMCQJR-ROUUACIJSA-N	393.318	4.808	0	1	GJAF	
COC(=O)[C@@H]1c2c(n(C)c3ccccc23)[C@@H]2[C@H](C)[C@@H](OC)c3ccccc3[C@@H]12	254019443	WTPSPZIZXKPPLJ-VKTUPWGOSA-N	375.468	4.653	0	1	GJAF	
Cc1cc(Br)c2[nH]c(-c3sc(Br)nc3C)nc2c1	587011205	MEDLRHFWRYEXST-UHFFFAOYSA-N	387.100	4.828	0	1	GJAF	
CSc1ccc2nc(C[C@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2c1	587043555	RRPLKGKQSVDDNY-OAHLLOKOSA-N	375.906	4.594	0	1	GJAF	
Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587074669	ZQQODGACBWBEFZ-UHFFFAOYSA-N	397.887	4.506	0	1	GJAF	
Cc1cc(Br)c2[nH]c(-c3c(Cl)c(C(F)(F)F)nn3C)nc2c1	587116037	LANFCBDORLMJDF-UHFFFAOYSA-N	393.594	4.707	0	1	GJAF	
Cc1cc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2cc1C	587240198	REVIXLULKPYZQX-TUVUNVSASA-N	399.535	4.735	0	1	GJAF	
C[C@]1(c2ncccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332696	RSRLOUVTIAWAFG-NQIIRXRSSA-N	383.806	4.854	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@H](O)c1ccccc1)CC2=O	587487181	YWHQPNQVTXWRRZ-RPBOFIJWSA-N	388.463	4.939	0	1	GJAF	
O=C1C[C@H](CCc2cncc(Br)c2)Oc2c1ccc1c2CCCC1	587496495	HOXXMICOSIKDLB-INIZCTEOSA-N	386.289	4.690	0	1	GJAF	
O=C1C[C@@H](c2c[nH]nc2-c2c(F)cccc2F)Oc2c1ccc1c2CCCC1	587506102	PBRMZQMXTVCRBZ-IBGZPJMESA-N	380.394	4.940	0	1	GJAF	
C[C@@H](C[C@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3)C(=O)O	587507208	UXBDKUAYFQRMFM-LFVRLGFBSA-N	382.431	4.676	0	1	GJAF	
COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC(=O)C(C)C	587521792	CMZQFIRRZQQBBE-NRFANRHFSA-N	394.467	4.842	0	1	GJAF	
COCCc1c(-c2ccc(F)cc2)[nH]c2c1c(Br)cc1n[nH]cc12	587622520	OPKMOJRHPLEDLJ-UHFFFAOYSA-N	388.240	4.802	0	1	GJAF	
O=C(c1ccc2c(c1)OCO2)c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12	587629816	JCTIPWGHQLQJCD-UHFFFAOYSA-N	385.700	4.939	0	1	GJAF	
COc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C(=O)C(F)(F)Cl)cc1	587638766	PNYMBFISUYEFHA-UHFFFAOYSA-N	379.746	4.556	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2Br)N1	587677234	HJUVLDCRSFCEHC-JDNHERCYSA-N	399.101	4.974	0	1	GJAF	
CC(C)C[C@H](CN(C)C)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587738804	DCJZLIHQEMJAQD-MUKKUYKPSA-N	385.365	4.562	0	1	GJAF	
CCCn1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C2CC2)n1	587762165	DPPFBUYXSIMIMI-WYRIXSBYSA-N	392.316	4.696	0	1	GJAF	
Cc1ccc(-c2n[nH]cc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)o1	587797922	STSALEUNLCJUPE-DYBLOJMWSA-N	390.256	4.503	0	1	GJAF	
CC(C)C(=O)[C@H]1CCCC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587824135	URBGQVRXSGSDDH-TVZGQMOCSA-N	382.317	4.733	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cc1c(F)cccc1Cl	587871307	SOHLGNBNBDWFDT-UHFFFAOYSA-N	376.790	4.763	0	1	GJAF	
Cc1cc([C@]2(c3ccc(F)c(F)c3)NCCc3c(C(=O)O)cccc32)ccc1F	963118156	AGTHCYDLUYASNZ-HSZRJFAPSA-N	397.396	4.548	0	1	GJAF	
O=C(Nc1nc2cc(-c3ccccc3Cl)ccn2n1)c1cccc(Cl)c1	1857541022	SGBQSXFYOZEPQH-UHFFFAOYSA-N	383.238	4.955	0	1	GJAF	
Fc1ccc([C@@H](Cn2cncn2)OCc2ccc(Cl)cc2Cl)c(F)c1	1857774163	ISYMBQODAHAELR-QGZVFWFLSA-N	384.213	4.821	0	1	GJAF	
CCCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OCC	8762956	HXPLYWGEHDDDIM-UHFFFAOYSA-N	395.547	4.791	0	3	GJAF	
CCOC(=O)C(=C1Nc2ccccc2N1)n1c(-c2ccco2)nc2ccccc21	199209552	BDERKXWSXIILQV-UHFFFAOYSA-N	386.411	4.523	0	3	GJAF	
COc1ccc(F)cc1-c1ccc2c(c1)N(Cc1ccccc1)C(=O)COC2	205210703	MBCXRMBOCYEAIE-UHFFFAOYSA-N	377.415	4.565	0	3	GJAF	
CC[C@@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1cccc2ccccc12	775714	HGIKJKRENSAPEC-BEFAXECRSA-N	394.515	4.929	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N1CCOCC1	4215588	NNAVXCQJJZNUQM-VXKWHMMOSA-N	386.536	4.683	0	1	GJAF	
CCCc1c(O)c(C(=O)CC)cc(Cl)c1O[C@H](C(=O)O)c1ccccc1	13539291	VRXQBTAASDYONU-SFHVURJKSA-N	376.836	4.796	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@@]21C	13543214	DXDVRSMVCCEPOO-SLXPIVJOSA-N	390.564	4.686	0	1	GJAF	
C[C@@H]1CCC[C@H](NC(=O)[C@H]2c3ccccc3C(=O)N2C2CCCCCC2)[C@@H]1C	20152465	KAQDITITINMSJZ-FTIBCMOBSA-N	382.548	4.847	0	1	GJAF	
Cc1cc(C)cc(-c2c(OC[C@H]3CCN(C)C3)c3ccc(Cl)cc3[nH]c2=O)c1	26578209	QDOLMIVOOTYKHW-INIZCTEOSA-N	396.918	4.796	0	1	GJAF	
COc1cc2[nH]c(C)nc2cc1C(=O)c1ccc(Nc2ccc(F)cc2F)nc1	27110113	BLCPCYACPKGWKW-UHFFFAOYSA-N	394.381	4.528	0	1	GJAF	
CCN(CCOc1ccccc1Sc1cccc(Cl)c1)[C@@H](C)C(=O)O	40565831	QCHSVHGSUJPWRV-AWEZNQCLSA-N	379.909	4.665	0	1	GJAF	
Cc1cc(C)c2oc(Nc3ccc(-c4nsc5ncnc(N)c45)cc3)nc2c1	40566861	ABQZBBQXRQDXEI-UHFFFAOYSA-N	388.456	4.837	0	1	GJAF	
N=C(N)c1ccc2[nH]c(-c3cc(Br)cc(Br)c3)cc2c1	43066661	PIQVLJLHSIJAKV-UHFFFAOYSA-N	393.082	4.644	0	1	GJAF	
COc1ccc2ncnc(NCc3cccs3)c2c1-c1ccc2c(c1)OCO2	64453514	UHJWEXBWUJOYNW-UHFFFAOYSA-N	391.452	4.708	0	1	GJAF	
COc1ccc2c(c1)[C@H](NC(=O)C(F)(F)F)[C@@H]1CCCC[C@]21c1ccccc1	66138383	DQDOEWOKFVJWQZ-ZJOUEHCJSA-N	389.417	4.905	0	1	GJAF	
FC(F)(F)c1cccc(CNc2nnnn2-c2cccc(Cl)c2Cl)c1	71340312	XYHVXWDEDMXFCM-UHFFFAOYSA-N	388.180	4.600	0	1	GJAF	
CC(C)(C)CC(=O)N1CCC(N[C@H](c2ccc(Cl)cc2)c2cccnc2)CC1	72101207	XVIGVHGNMNYUMA-JOCHJYFZSA-N	399.966	4.841	0	1	GJAF	
C[C@@](O)(c1ccccc1)c1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)cc1	95581361	XWOIODNHNDODBG-XMMPIXPASA-N	384.483	4.502	0	1	GJAF	
O=C(O)c1cn(Cc2cccc(-c3ccccc3)c2)c2c(F)ccc(F)c2c1=O	96906824	KSSSLXQFXCYFQO-UHFFFAOYSA-N	391.373	4.693	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1cc(-c2ccccc2)on1	167155301	GEDIFPHDSNDKNV-GOSISDBHSA-N	392.455	4.613	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCCC(=O)N1Cc1ccc(OCC2CC2)cc1	167599022	SFFPOJXQDRAKDL-FQEVSTJZSA-N	395.499	4.746	0	1	GJAF	
O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2cccc(F)c2)CC1	299816996	NNJPBUCGHNFUTC-OJOHLERISA-N	386.511	4.784	0	1	GJAF	
Cc1ccc2c3c(cc(CC(=O)NCc4ccccc4)nc13)-c1ccccc1C2=O	586996480	NUNPDFYMKJBXRB-UHFFFAOYSA-N	392.458	4.614	0	1	GJAF	
O=C(O)c1cc(Br)cc2nc(-c3csc4ccc(O)cc34)[nH]c12	587032716	NQDMIIQBRDKUJU-UHFFFAOYSA-N	389.230	4.611	0	1	GJAF	
CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2cc3c(cc2[nH]1)OCO3	587033896	CEOSRQCPHHOCIH-ZDUSSCGKSA-N	393.468	4.778	0	1	GJAF	
FC(F)(F)C(F)(F)c1cc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2cn1	587080802	PVCXAXDJLUMBDC-LBPRGKRZSA-N	389.711	4.942	0	1	GJAF	
COc1cc(-c2nc3cc(Cl)cnc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587143876	MNBKESOEQQBADC-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
CC1(C)[C@H]2CC[C@]1(C)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C2=O	587348783	FDONRSRJAVGNCP-NZUPQLOKSA-N	394.442	4.654	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Br)c(Cl)c1F)O2	587380578	AUZPJLKRJBCLNS-ZDUSSCGKSA-N	384.632	4.839	0	1	GJAF	
COc1cccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1OCc1ccccc1	587399591	LWLIDKKLOXZPQI-JOCHJYFZSA-N	389.451	4.871	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Cn3cc(Cl)cn3)c(C)s1)O2	587409313	HSNONCRTHRTYLR-KRWDZBQOSA-N	387.892	4.552	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1cc(C)cc(C)c1)CC2=O	587469495	IRCSTODEORTPQK-QHCPKHFHSA-N	381.472	4.714	0	1	GJAF	
O=C1C[C@H](c2c(O)c(Cl)cc(Cl)c2O)Oc2c1ccc1c2CCCC1	587498326	MZBPARNCGJBZRG-OAHLLOKOSA-N	379.239	4.990	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@H]([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1	587512298	CHGDYFUBIPBRDZ-JXFKEZNVSA-N	385.504	4.546	0	1	GJAF	
Cc1ccc(-n2nnc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)cc1	587517613	QVXJZYOQPWZLEM-XMMPIXPASA-N	387.483	4.644	0	1	GJAF	
C[C@@]1(CCc2ccccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587569554	RBAZCTGRMZWAAM-REWPJTCUSA-N	378.399	4.884	0	1	GJAF	
C[C@]1(c2oc3ccccc3c2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587574970	HLMQFKOXUFVOHG-JPYJTQIMSA-N	387.391	4.598	0	1	GJAF	
CC[C@@H](C)c1ccc2[nH]c(CCN3C(=O)c4ccccc4C3=O)c(C(C)=O)c2c1	587643877	YEGZCNSUHLQDDI-CQSZACIVSA-N	388.467	4.723	0	1	GJAF	
O=C(Cc1cccc(Cl)c1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587656710	JSBVYMFFGHVTNG-UHFFFAOYSA-N	392.817	4.739	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C(=O)O)c2Cl)N1	587693286	JEHPSUKKNJNQKS-ZKANADHPSA-N	398.659	4.563	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cn(C)c3ccccc23)N1	587758095	PJFAFYBHRKZGJT-FKIZINRSSA-N	387.296	4.878	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3[nH]c(O)cc3c2)N1	587801075	DCPBJPDNOWNRIH-APBUJDDRSA-N	389.268	4.573	0	1	GJAF	
CCO[C@@H]1C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C12CCCC2	587808408	GNQCPYNJMXKUKU-LLSQANQASA-N	382.317	4.687	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2CCOc3ccccc32)N1	587832239	BAZDOHZECOJWQV-FRGNPEFRSA-N	376.269	4.730	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@]2(c3ccccc3)CCOC2)N1	587835276	ORICWNGPCORKMG-SMHULIPUSA-N	390.296	4.522	0	1	GJAF	
O=C(c1cc(F)ccc1Br)n1nc2cc1Oc1ccc(F)cc1-2	587874250	ZJASSFNCKTWEIV-UHFFFAOYSA-N	377.144	4.385	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CSc2nc(C)cc(C)n2)(C2CC2)N1	962958004	ZSDZRQIODKUJAV-SBUREZEXSA-N	392.572	4.897	0	1	GJAF	
CSc1ccccc1[C@@]1(c2ccc(F)c(F)c2)NCCc2ccc(O)cc21	963341594	MXCZBCARPWMQRV-JOCHJYFZSA-N	383.463	4.830	0	1	GJAF	
COc1ccc(C(F)(F)F)cc1[C@@]1(C)N[C@@H](C)Cc2c(OC)ccc(OC)c21	963637671	TVAISJDCAJSPJG-FKIZINRSSA-N	395.421	4.529	0	1	GJAF	
CSc1nc2c(c(=O)[nH]1)N=C(c1ccc(Cl)cc1)C[C@H](c1ccccc1)N2	5542970	ZOMXJYPWOAHKCD-MRXNPFEDSA-N	396.903	4.823	0	1	GJAF	
O=c1cc(N2CCOCC2)oc2cc(-c3ccc(-c4ccccc4)cc3)ccc12	13677180	KJINYNMGIYQQCA-UHFFFAOYSA-N	383.447	4.964	0	1	GJAF	
C[C@H](c1ccccc1)[C@@H](O)/C=C/[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O	14952223	VGRCPALIWBYEPM-RVYLXGQOSA-N	384.516	4.702	0	1	GJAF	
C[C@@]1(c2ccccc2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O	27648399	QNOXLCOXFZLBEZ-FQEVSTJZSA-N	393.266	4.934	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	33820937	JRNKMLBWEKPKCU-CVJMUIIASA-N	390.564	4.686	0	1	GJAF	
O=C(Nc1ccc2c(c1F)CCC(F)(F)[C@@H]2O)c1cc2cc(Cl)ccc2[nH]1	40848482	KKFGILWKPMZOMY-QGZVFWFLSA-N	394.780	4.828	0	1	GJAF	
CC(=O)Nc1ccc2c(c1)CC[C@@]1(CCCCN1CCc1ccccc1C)C2=O	68199151	GWNIKJHYWQVUSW-VWLOTQADSA-N	390.527	4.550	0	1	GJAF	
CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC(C)C)cc3)oc2c1	72318303	NHFDBDGQWBFYDE-CQSZACIVSA-N	377.444	4.532	0	1	GJAF	
COc1cc(N[C@@H](C)CCCNC(=O)Oc2ccccc2)c2ncccc2c1	84564629	DPSFYPUVCJHSTN-INIZCTEOSA-N	379.460	4.613	0	1	GJAF	
O=c1c2ccccc2sn1[C@@H](Cc1ccccc1)c1nnc(-c2ccco2)o1	95594789	ANJTVQMBMWGTNS-INIZCTEOSA-N	389.436	4.538	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@@H](c2cccs2)[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1	169724276	PGIBSYNUCQPZHX-CVEARBPZSA-N	388.855	4.757	0	1	GJAF	
CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@@H]2[C@@]2(OC(=O)C3=C2CCC=C3)[C@@H]1CCC	238764436	TYSOMZQRYGBSKN-YAPPBANESA-N	380.484	4.922	0	1	GJAF	
CCCNc1cnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1Cl	261132176	LKHROGMZUBZXNT-UHFFFAOYSA-N	399.722	4.745	0	1	GJAF	
CC[C@@H]1OCCC[C@H]1c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1	586912452	ORISAHVOWMYWDM-XLIONFOSSA-N	380.444	4.814	0	1	GJAF	
Cc1cc(C)c2[nH]c(-c3ccccc3CS(=O)(=O)c3ccccc3)nc2c1	586922527	VEJGBDGDJBSUKU-UHFFFAOYSA-N	376.481	4.821	0	1	GJAF	
Cc1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C)cc3)nc2c1	586946664	BUOOKLPQTZNRCM-UHFFFAOYSA-N	391.496	4.956	0	1	GJAF	
Cc1ncc(-c2nc3ccc(F)c(Br)c3[nH]2)c(C)c1Br	586979170	RRMGMEVTVCQNAT-UHFFFAOYSA-N	399.061	4.906	0	1	GJAF	
Oc1nc2cc3nc(CCN4c5ccccc5Sc5ccccc54)[nH]c3cc2[nH]1	587040440	LYVPITZLKVGQNZ-UHFFFAOYSA-N	399.479	4.990	0	1	GJAF	
Clc1ccccc1OCCn1c(-c2nc3cncnc3[nH]2)cc2ccccc21	587064541	VEYAYXSKYOJBQU-UHFFFAOYSA-N	389.846	4.707	0	1	GJAF	
Cc1cc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2cc1Br	587075657	GMTYPWXWKDTPBF-INIZCTEOSA-N	390.668	4.904	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3ncncc3Br)nc3cccc1c23	587100894	BHHPHJOIONJPQN-UHFFFAOYSA-N	388.224	4.666	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4c(Cl)ccnc4[nH]3)c(F)c2)c1	587147583	UYDBFJKWXJAHKV-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cn(CCC)nc1C(F)(F)F)CC2=O	587464948	ZRXGVKCWGLOVSL-MRXNPFEDSA-N	382.382	4.677	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](CCc1nn(CC)c3ccccc13)CC2=O	587474109	BDHLTFRROVXNMM-OAHLLOKOSA-N	378.472	4.681	0	1	GJAF	
CCOC(=O)c1c(N)sc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587530755	HHKZCNPPFRGXDI-JOCHJYFZSA-N	399.512	4.575	0	1	GJAF	
O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1ccccc1C(=O)c1c(O)cccc12	587534839	ZROGSCVKPUAVCE-SANMLTNESA-N	396.442	4.724	0	1	GJAF	
Cc1ccc(-n2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)cc1	587579334	DJBZSEMZOASKSY-XUZZJYLKSA-N	398.418	4.589	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnc(-c2ccccc2)nc1	587590402	ZXSQXQICGRYEOO-REWPJTCUSA-N	396.402	4.552	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CSCc1ccccc1	587613632	OIIYHYLWSTXUGP-VQTJNVASSA-N	378.449	4.656	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3cc(Cl)ncc23)N1	587704869	KTCLLLGEOWUKJO-WNWIJWBNSA-N	394.675	4.742	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCOc3ccc(F)cc32)N1	587727375	BXOUSCFELXKZNC-NSPYISDASA-N	394.259	4.678	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C)c3ccc(F)cc23)N1	587735321	TWJKSDOIRFFHRD-APBUJDDRSA-N	391.259	4.843	0	1	GJAF	
COc1cccc(OCc2ccc(-c3nc4c(OC)cc(OC)cc4[nH]3)cc2)c1	587780638	FIJVGAZXWHXYTL-UHFFFAOYSA-N	390.439	4.835	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1cccc3cccc2c13	587825270	CHHIGBDQWOOOOO-WIUDPPPLSA-N	396.259	4.716	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(N)sc3c2CCC3)N1	587855338	UUVFQGLNDVCJCI-LZVRBXCZSA-N	395.341	4.518	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc2c(s1)C[C@@H](C)CC2	587872835	RQVVVVOZIATCFP-ZDUSSCGKSA-N	384.476	4.963	0	1	GJAF	
Oc1cc(C2CCCCC2)c(O)n1-c1cc2cnccc2c(Br)n1	587939372	CFTDVLQULLEAIY-UHFFFAOYSA-N	388.265	4.642	0	1	GJAF	
CCOC(=O)c1cc(-c2cccs2)nn1-c1ccc(Br)cc1	958029593	XABVBFCIOJPKGI-UHFFFAOYSA-N	377.263	4.540	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1ccc(SC(F)F)cc1	963607155	JFFQWFATGATUJZ-YUNKPMOVSA-N	379.472	4.816	0	1	GJAF	
COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNCC4CC4)C=C3C)[nH]c2c1	2356565915	QHMAEEPXIOPHFY-IRFCIJBXSA-N	381.564	4.968	0	1	GJAF	
CCN(C(=O)c1onc(-c2ccc(Cl)cc2)c1[C@@H](C)O)C1CCCCC1	2356755496	QJWLREBZHIEIKE-CYBMUJFWSA-N	376.884	4.843	0	1	GJAF	
CO[C@@H]1C[C@@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)C(=O)O)c2cc3c(cc21)[nH]c1ccccc13	2356849951	PNOCWQUFKGNIIJ-MNEQBICUSA-N	393.483	4.532	0	1	GJAF	
Cc1cccc(C)c1OCc1cc(C(=O)NCc2ccc(Cl)s2)no1	11712384	WDWABZOZMPQYEC-UHFFFAOYSA-N	376.865	4.515	0	3	GJAF	
Fc1ccc(CCN[C@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1	26291706	WKLBFENBPOHLAL-LOSJGSFVSA-N	388.530	4.911	0	1	GJAF	
COc1ccc(NC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cn1	28563044	QCVUOIMEGGTQIY-UHFFFAOYSA-N	394.283	4.697	0	1	GJAF	
Cc1cc(F)ccc1C1=Nc2c(Br)cccc2S[C@H](C(=O)O)C1	28976851	CELHAJAGBOWYFG-HNNXBMFYSA-N	394.265	4.966	0	1	GJAF	
Cc1ccc(CNc2ncc(C(=O)NCc3ccccc3)c(-c3ccccc3)n2)o1	82133254	ULAIXJPUTCXMLA-UHFFFAOYSA-N	398.466	4.587	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1ccccc1)n2CCN1CCCCC1	82186115	YRMSEVYYYBZKHM-UHFFFAOYSA-N	392.551	4.581	0	1	GJAF	
CCNC(=O)Oc1ccc2c(c1)[C@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3	101105927	CDJRHRPFKCSONV-FJIJXJHWSA-N	382.548	4.653	0	1	GJAF	
C[C@H](c1ccccc1)N1C[C@H]2[C@@H](CNc3nc(-c4ccccn4)cs3)[C@H]2C1	101637687	MBBQKTYMBAHBBL-OQIJWPOYSA-N	376.529	4.556	0	1	GJAF	
CC[C@H](COc1cccc(Br)c1)OC(=O)NCc1ccccc1	103194190	NYTCELUXMUAMHP-MRXNPFEDSA-N	378.266	4.533	0	1	GJAF	
O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(CCC2CC2)c(-c2ccc(Cl)cc2)c1	103247989	DBDDKEGAVGGJFN-FGZHOGPDSA-N	398.934	4.778	0	1	GJAF	
O=C(O)Cc1ccc(Nc2nc(-c3ccccc3F)nc3c2SCCC3)cc1	103259131	LZDLIXOETHNXOF-UHFFFAOYSA-N	395.459	4.692	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=N)CC[C@]4(C)[C@@H]3CC[C@]12C	148609092	RYXWOTWGMGJXLJ-JTHHFCNYSA-N	387.612	4.785	0	1	GJAF	
CNC(=O)[C@H](CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1)N=O	169724772	DTTAFRPXPCCONE-FQEVSTJZSA-N	381.476	4.514	0	1	GJAF	
CC(C)=C1[C@@H]2CC[C@@H]1[C@H]1C(=O)N(c3nc(-c4ccccc4)c(C)s3)C(=O)[C@H]21	195415039	ONPLRFHNPZGXQL-CWLKWCNXSA-N	378.497	4.600	0	1	GJAF	
Cc1nc(-c2cccc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)c(C)[nH]1	218974155	HFQOAETXILVDQV-UHFFFAOYSA-N	384.483	4.585	0	1	GJAF	
c1ccc(-c2csc3ncnc(N4[C@H]5CC[C@H]4CC(N4CCC4)C5)c23)cc1	223057237	SQBNJPZXURNVCR-IRXDYDNUSA-N	376.529	4.564	0	1	GJAF	
C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3	587070681	TXTCOMFEUQNHDG-SECBINFHSA-N	378.762	4.914	0	1	GJAF	
Cc1c(-c2nc3ccc(C(F)(F)F)cc3[nH]2)nnn1Cc1ccc(Cl)cc1	587073424	IKKVFXZXPBZFGQ-UHFFFAOYSA-N	391.784	4.850	0	1	GJAF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc(Br)cnc2[nH]1	587076713	ZVBVPEABGIRUJO-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
CN(C)C(=O)c1ccc2nc(-c3sc(-c4ccccc4)nc3C(F)F)[nH]c2c1	587128399	LTFOJZAUJGRUJZ-UHFFFAOYSA-N	398.438	4.993	0	1	GJAF	
COc1ccccc1Nc1ccccc1-c1nc2cc3c(cc2[nH]1)NC(=O)CC3	587241003	URUQPBASPCDHLK-UHFFFAOYSA-N	384.439	4.867	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(Cl)c(OC(C)C)c(OC)c1)[C@@H](C2)C3=O	587420988	KDOCERLNNJFERR-XOBRGWDASA-N	388.847	4.633	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(Br)c(Cl)c1F)[C@@H](C2)C3=O	587424436	ODXABXJDDFYSIZ-DYZYQPBXSA-N	397.627	4.739	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(OC)c1Cl)CC2=O	587459990	KCGASUNHESAHLE-KRWDZBQOSA-N	376.836	4.722	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc3cc(OC)ccc3nc1OC)CC2=O	587492076	WMFVILZUYCXHRB-OAQYLSRUSA-N	393.439	4.617	0	1	GJAF	
Cc1cc(Br)cnc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587497164	KWFSTCRPJUGAAB-HXUWFJFHSA-N	386.289	4.912	0	1	GJAF	
O=C1C[C@@H](c2cc(Br)cc3[nH]ncc23)Oc2c1ccc1c2CCCC1	587497193	LJPLYYKBYKBVBA-IBGZPJMESA-N	397.272	4.911	0	1	GJAF	
O=C1C[C@@](CO)(c2ccc(Cl)c(Cl)c2)Oc2c1ccc1c2CCCC1	587501423	AQKAPLCIIHWCFR-HXUWFJFHSA-N	377.267	4.725	0	1	GJAF	
CCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1NC(=O)OC(C)(C)C	587623609	YBJZLHVXNKLCLI-UHFFFAOYSA-N	379.258	4.716	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccs2)(C(F)(F)F)N1	587708737	DDKBVTSDSQWAAU-XLKFXECMSA-N	394.231	4.990	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(F)(F)F)nc2)N1	587717984	YGMPVHFAIRWWHW-ANRSDYALSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3cccnc3cc2F)N1	587729682	HJXKKAJKJWVUKO-DGIBIBHMSA-N	389.243	4.899	0	1	GJAF	
CC(C)[C@@]1(c2ccc(F)cn2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587729690	HLEIPGJWOXUINT-BBATYDOGSA-N	381.264	4.556	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCCCC3)o2)N1	587767232	QYXBYAKDNBFEPB-BLVKFPJESA-N	393.300	4.795	0	1	GJAF	
Cc1nc2cccc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2o1	587780147	YVUJERSNHORJFW-GIGQVBGESA-N	389.268	4.836	0	1	GJAF	
COc1ccc(C)cc1C(=O)CCc1nc2cc(C)c(Br)cc2[nH]1	587786585	IMJBXPDFRWBIHE-UHFFFAOYSA-N	387.277	4.766	0	1	GJAF	
CCOC(=O)[C@H]1CC[C@H]([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1	587793316	DHPJBXPZVIEBQP-PAKFGRKTSA-N	398.316	4.533	0	1	GJAF	
CCOc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OC	587802673	SZYPGRGOUZYRBC-VOJFVSQTSA-N	394.284	4.619	0	1	GJAF	
COc1ccc2c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c[nH]c2c1	587806848	WEDZGQOSRKHSDK-OVWNDWIMSA-N	389.268	4.702	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(S)[nH]c3ccccc23)N1	587845704	RWDQAGBIMSRPBL-XLFHBGCDSA-N	391.309	4.982	0	1	GJAF	
Cc1nc(-c2cccc(F)c2)sc1COc1ccc2c(c1)OC[C@@H]2CC(=O)O	653745727	OVKLRVWGHCFSIX-AWEZNQCLSA-N	399.443	4.787	0	1	GJAF	
CCOC(=O)C[C@]1(c2ccc(F)c(C)c2)c2cc(OC)ccc2CCN1C(C)C	962090046	IGQZYHJPMUEMCL-DEOSSOPVSA-N	399.506	4.606	0	1	GJAF	
Cc1cc2c(cc1O)[C@]1(CCCCC[C@H]1c1ccc(Cl)cc1)N[C@H](C(=O)O)C2	963526855	PAAWMWPWMIWXAY-GREBRCKQSA-N	399.918	4.896	0	1	GJAF	
CC(C)CCN1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@H](C)C3	7991981	VRSOKMREWFZDNW-GOSISDBHSA-N	380.532	4.526	0	1	GJAF	
CC(C)C[C@@]1(c2ccccc2)CC(=O)[C@@H](SCCc2ccccc2)C(=O)O1	17723317	RYLRESIIFNOTKO-GGAORHGYSA-N	382.525	4.789	0	1	GJAF	
O=c1cc(-c2ccccc2Cl)oc2c([C@H]3CCCC[C@@H]3O)c(O)cc(O)c12	25993341	KBAVAXSPHRGERT-JSGCOSHPSA-N	386.831	4.543	0	1	GJAF	
CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(-c2ccc(F)cc2)s1	34230633	KGHQISWDCXQGHL-NPFVIJTESA-N	399.462	4.741	0	1	GJAF	
C[C@@H]1CCCCN1CCCNc1nc(NCc2ccccc2)c2ccccc2n1	45196252	OORUKYIIVQRLLS-LJQANCHMSA-N	389.547	4.918	0	1	GJAF	
CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc(-c2ccccc2)nc2ccc(O)cc12	45230753	NVMFQSHOCWEUNH-NTXXYHJASA-N	388.511	4.761	0	1	GJAF	
O=C(Nc1ccc(F)cc1)OC[C@]1(C2CC2)OC(=O)Nc2ccc(Cl)cc21	45257181	RRABGJAXSNNCQT-LJQANCHMSA-N	390.798	4.895	0	1	GJAF	
COc1cc(-c2ccc3ncnc(Nc4cccc5c4cnn5C)c3c2)ccc1O	143149041	LNNUOBRPBFYIDV-UHFFFAOYSA-N	397.438	4.641	0	1	GJAF	
Fc1cc(-c2nccnc2Oc2ccc(Nc3ccccn3)c(F)c2)ccn1	147529780	FXFIHRXDRFMUDB-UHFFFAOYSA-N	377.354	4.748	0	1	GJAF	
COc1ccccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1C)CC2	169702190	QNESKBBERAUKCA-UHFFFAOYSA-N	397.482	4.703	0	1	GJAF	
COC(=O)[C@@H]1[C@@H](c2ccc(-c3ccc(Cl)s3)cc2)C[C@H]2CC[C@H]1N2C	253685581	KCLFVYJVMWCHLK-YKTARERQSA-N	375.921	4.808	0	1	GJAF	
CCN(CC)c1ccc2nc(-c3ccccc3OC(F)(F)F)nc(O)c2c1	473152852	WBNNXZKHIUVBMW-UHFFFAOYSA-N	377.366	4.747	0	1	GJAF	
Oc1cccc(CCc2nc3c(Br)ccc(Br)c3[nH]2)c1	586897106	RCWRDJVINVZBNY-UHFFFAOYSA-N	396.082	4.579	0	1	GJAF	
Cc1c(Br)cnc2[nH]c(Cn3ccc4ccc(Cl)cc43)nc12	587081744	ZQCPEUJQNDJYAV-UHFFFAOYSA-N	375.657	4.685	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)-c1ccccc1[C@H]4C(=O)O)-c1ccccc1C2=O	587101266	LNOAIZHUQHZKLQ-HXUWFJFHSA-N	377.399	4.952	0	1	GJAF	
Cc1cc(Br)c2[nH]c([C@@]3(C)C=C(c4ccccc4F)NO3)nc2c1	587156388	MVABRKOPNDJJRY-GOSISDBHSA-N	388.240	4.564	0	1	GJAF	
COc1cccc2c1CC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587354008	SSNNQTWOPCEUQJ-LADGPHEKSA-N	390.410	4.741	0	1	GJAF	
C[C@]1(CCCCCC(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587354761	ROSZYOMZRPIAFH-RBBKRZOGSA-N	386.419	4.684	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Br)c3cccnc13)O2	587371672	MHOBDMLGONUFQG-KRWDZBQOSA-N	383.245	4.594	0	1	GJAF	
Cc1cc(C)c([C@]2(CCCC(=O)O)CC(=O)c3cc(C)cc(N)c3O2)c(C)c1	587408964	RVFBFYQQWPTPAK-QHCPKHFHSA-N	381.472	4.618	0	1	GJAF	
Cc1cnc(Cl)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587552286	PTJRJLSMGKPCOI-LAUBAEHRSA-N	381.815	4.626	0	1	GJAF	
COc1nc2ccccc2cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587587714	PKNCDOZVQZOODL-REWPJTCUSA-N	399.402	4.652	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cc(F)c(F)cc32)N1	587731030	JOLIWFKAWSNGEL-DYBLOJMWSA-N	382.223	4.590	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N3CCCCC3)o2)N1	587767237	QYXBYAKDNBFEPB-CWTRNNRKSA-N	393.300	4.795	0	1	GJAF	
CCOc1ccc(OCC)c(-c2nc3ccc(Br)c(F)c3[nH]2)c1	587778112	JGIWXOUKKFGXPD-UHFFFAOYSA-N	379.229	4.929	0	1	GJAF	
Cc1nc2cccc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2o1	587779642	VENDASDHZQDTPR-OVWNDWIMSA-N	389.268	4.836	0	1	GJAF	
CCc1ccc2c(c1)[C@]1(CCO2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587832229	AXYNZHNQCUEVBN-FKIZINRSSA-N	390.296	4.711	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]nc2-c2ccsc2)N1	587855309	UMDCMCIPCVVFAJ-XYZCENFISA-N	392.297	4.663	0	1	GJAF	
CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cc(Br)c(C)nc2[nH]1	587926523	HYPADCFNDZPEPJ-GFCCVEGCSA-N	390.281	4.588	0	1	GJAF	
CCCCOc1ccc(OCCCC)n1-c1nc(N2CCCCC2)ncc1F	587944194	CNRJMVHXPWLIKH-UHFFFAOYSA-N	390.503	4.755	0	1	GJAF	
Cc1nc(-c2cccs2)sc1COc1ccc2c(c1)OC[C@@H]2CC(=O)O	653737604	ICXGWJSIFAYZHF-LBPRGKRZSA-N	387.482	4.710	0	1	GJAF	
Cc1cc2c(cc1F)[C@H](c1cccc(O[C@@H](C(=O)O)c3ccccc3)c1)NCC2	962303829	WQTKAEQJTGNPFL-XZOQPEGZSA-N	391.442	4.574	0	1	GJAF	
Cc1cc2c(cc1F)[C@@](CC(C)(C)C(=O)O)(c1ccc(Cl)cc1)NCC2	962376614	PVUUOYNSJLWISX-OAQYLSRUSA-N	375.871	4.678	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@@H](c3ccc(-c4ccccc4Cl)o3)c3cccc1c32	963018762	DWOHIGXXAKQWOX-WHEQGISXSA-N	378.859	4.743	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@H]3c1cc(-c2cccc(Cl)c2)no1	963058433	OLSYZRFHYNHKEN-QFIPXVFZSA-N	391.858	4.787	0	1	GJAF	
CCC(CC)C[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@]1(O)CC	17000735	XQDQBYIIIBVIBX-RFWXGWTQSA-N	375.553	4.590	0	3	GJAF	
C[C@@H]1CC2=CCC[C@@H]2[C@]2(O1)C(=O)N(CC1CC1)c1cccc(Br)c12	38142360	DQALSQORJDZWEX-UFAGZECESA-N	388.305	4.546	0	3	GJAF	
CC(C)Oc1ccc(CN2CC[C@@]2(C)C(=O)Nc2cccc3cccnc23)cc1	61906925	NEUPWTDFURXHSL-DEOSSOPVSA-N	389.499	4.625	0	3	GJAF	
C[C@@H](NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccsc1)c1ccc(F)cc1	767170	ZUCQIMGJDGTLPC-MMACOIQUSA-N	394.471	4.856	0	1	GJAF	
O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@H](c3cccs3)[C@H]12	6498607	OPAODMCTWKLSLB-ZWKOTPCHSA-N	394.525	4.677	0	1	GJAF	
CC(C)CCNC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1	6916090	IYTIIRBRYZJQPA-UHFFFAOYSA-N	393.531	4.766	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3c(OC)cc4c(c3O2)C=CC(C)(C)O4)cc1OC	13397636	PSOXBXMOSKWAMU-KRWDZBQOSA-N	396.439	4.603	0	1	GJAF	biogenic
Cc1c(CCN2CCOCC2)c2ccccc2n1C(=O)c1cccc2ccccc12	26381830	FKFDKPAJXHDYTK-UHFFFAOYSA-N	398.506	4.666	0	1	GJAF	
CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)OC3CCCCC3)CN[C@@H]1C2	27517950	JOAFLWMFDVLWNS-MAODMQOUSA-N	380.532	4.716	0	1	GJAF	
Cc1cc(CC/C=C/COc2c(Cl)cc(C3=NCCO3)cc2Cl)on1	27525210	KDISWPKXBXYOPZ-DUXPYHPUSA-N	381.259	4.634	0	1	GJAF	
CC(C)(C)CCN1CC[C@@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1	34866290	HQZBFDAIHIKVRO-SUMWQHHRSA-N	389.342	4.819	0	1	GJAF	
Cc1cccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNC4CCCC4)cc23)c1	45322012	DGJHNGPQQQKENY-UHFFFAOYSA-N	398.510	4.721	0	1	GJAF	
CC(C)CN(C)C(=O)c1cnc(NCC2CCCCC2)nc1-c1ccccc1	82132333	KYQNOHJJNJRTCK-UHFFFAOYSA-N	380.536	4.864	0	1	GJAF	
CCCCNC(=O)c1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1	95561308	HXKIEKAOFPVFDF-UHFFFAOYSA-N	397.529	4.648	0	1	GJAF	
CNC(=O)[C@H](CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1)N=O	169724776	GZLCDSKYHTVXEH-FQEVSTJZSA-N	381.476	4.514	0	1	GJAF	
CCOc1ccc(C[C@@H]2CN3C(=NC[C@@H]3CC)N2CC[C@H]2C[C@H]3CC[C@H]2C3)cc1	299811701	SLKULTFZRRHDRE-XZCBWCRCSA-N	395.591	4.589	0	1	GJAF	
O=C(/C=C/c1ccccc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1	299871401	YKWNNGNJCOUZAJ-CCEZHUSRSA-N	380.491	4.614	0	1	GJAF	
COc1cc(/C=C/c2nc3c(Cl)ncnc3[nH]2)cc(Cl)c1OCC(C)C	587047640	ZJLNCSSXNXYAMJ-SNAWJCMRSA-N	393.274	4.874	0	1	GJAF	
O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2cc(Cl)c(Cl)nc2[nH]1	587108655	NWJCDJDCJDMZGC-UHFFFAOYSA-N	376.121	4.649	0	1	GJAF	
CC1=C(c2ccc3nc(-c4cccc(-c5ccccc5F)c4)[nH]c3c2)NNC(=O)C1	587152692	DAUUTKXPWBXBGT-UHFFFAOYSA-N	398.441	4.792	0	1	GJAF	
Cc1cccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c12	587168063	RUOABZRFLDBAHK-UHFFFAOYSA-N	387.461	4.540	0	1	GJAF	
Cc1cccnc1C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337773	MOIPAMXSCXUYCX-GMAHTHKFSA-N	377.415	4.595	0	1	GJAF	
CC(C)=CCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587346729	SPQYHTOENBAISL-JOCHJYFZSA-N	395.474	4.691	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C)Oc1cccc(C(F)(F)F)c1)O2	587383473	XIGGPYCRCDAHRD-BUXKBTBVSA-N	379.378	4.787	0	1	GJAF	
CC[C@]1(c2cc(Br)ccc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587424971	YZKNBEQCQAMIJM-AUUYWEPGSA-N	391.236	4.650	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)ccc1OC(F)F)CC2=O	587465787	KMANFMDVDZRBGL-GOSISDBHSA-N	378.371	4.661	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@H]1NC(=O)OC(C)(C)C)CC2=O	587467457	ABHXIIWJKJEAOM-GCJKJVERSA-N	389.492	4.516	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cnn(-c3ccccc3)c1C)CC2=O	587474416	DOZTYYMSIMTDMB-HSZRJFAPSA-N	376.456	4.719	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCN(Cc3ccccc3)[C@@H](C)C1)CC2=O	587478659	SPQIIPUIGQJOBK-XDHUDOTRSA-N	379.500	4.733	0	1	GJAF	
COc1cccc(CC[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1F	587566819	BFOFXFVRWQTEQC-FXAWDEMLSA-N	394.398	4.503	0	1	GJAF	
COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1S	587847779	YHRDGONGCVMQJQ-XYZCENFISA-N	382.298	4.509	0	1	GJAF	
Cc1ccc(C[C@]2(c3ccc(Cl)cc3)NCCc3nc4ccccn4c32)cc1	962985475	PCXSDSIBZLAUJR-XMMPIXPASA-N	387.914	4.928	0	1	GJAF	
CCOC(=O)CCCC[C@]1(C(C)(C)C)NCCc2cc3cccc(OC)c3nc21	963064920	HQCGRPIJGNLCOL-DEOSSOPVSA-N	398.547	4.754	0	1	GJAF	
CCCCCCOc1ccc([C@@]2(c3ncco3)NCCc3c(C)ccnc32)cc1	963069536	NGYYMXSSOJTMTR-XMMPIXPASA-N	391.515	4.775	0	1	GJAF	
Cn1cc([C@@H]2c3ccc(F)cc3C[C@H]3CCCN23)c(-c2ccccc2Cl)n1	963093112	BHRLZHBVUFLCCB-ZHRRBRCNSA-N	381.882	4.990	0	1	GJAF	
COc1ccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1	1772586406	WSWUJXFTOIGORT-UHFFFAOYSA-N	399.498	4.775	0	1	GJAF	
O=[S@](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Br)cc1	1857541192	WTQVZZYEGQKTRU-VGOFRKELSA-N	392.343	4.944	0	1	GJAF	
O=C1C(Nc2ccccc2)=C[C@H](c2ccc3c(c2)OCO3)N1c1ccc(F)cc1	211058381	VAMDNPBUJSJQRX-HXUWFJFHSA-N	388.398	4.638	0	3	GJAF	
C=Cc1ccc(Cn2c(C)c(CNCc3ccccc3F)c(C(=O)O)c2C)cc1	8932895	OUPUIFQCYIKGHQ-UHFFFAOYSA-N	392.474	4.923	0	1	GJAF	
CC(C)C(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12	13489785	PVZDGLCSZMICOE-UHFFFAOYSA-N	379.300	4.747	0	1	GJAF	
CCCCCc1ncn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1	13525078	QOXPHJBVQZXAIR-UHFFFAOYSA-N	386.492	4.815	0	1	GJAF	
CCOc1cc(C)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O	14977058	OKYICBFIEIXCLZ-SFHVURJKSA-N	384.472	4.746	0	1	GJAF	
C[C@]12CC[C@@H]3[C@@H](CC4(CC4)C4=CC(=O)CC[C@@]43C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	26493594	JTNMEYPROBSWNA-SCOPOHRJSA-N	380.528	4.840	0	1	GJAF	
O=C(c1cccc(CN2CC[C@H](c3ccc(Cl)cc3)C2)c1)N1CCCCC1	28769954	QGXORMKPUWUKLI-NRFANRHFSA-N	382.935	4.956	0	1	GJAF	
Cc1ccccc1COc1cc(-n2cnc3ccc(Cl)cc32)sc1C(N)=O	40414162	ILPWOGVVNMOKPO-UHFFFAOYSA-N	397.887	4.727	0	1	GJAF	
NC(=S)Nc1cccc(OCCCCCOc2cccc3cnccc23)c1	40956868	VHWCKPRBMOBOBB-UHFFFAOYSA-N	381.501	4.518	0	1	GJAF	
Cn1cc(-c2cnc(NCc3ccccc3)c(-c3nc4ccccc4o3)c2)cn1	53244003	RWAUWOIJPYODDA-UHFFFAOYSA-N	381.439	4.902	0	1	GJAF	
COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCC[C@@H](C(F)(F)F)C3)c2c1	73166977	PYMDZQJEBYTAEQ-CYBMUJFWSA-N	392.425	4.511	0	1	GJAF	
Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCCN(C)C	73221915	FCDFQSYCBWPRQK-UHFFFAOYSA-N	382.291	4.886	0	1	GJAF	
N[C@@H](CSC(CCc1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O	84712722	BJAMPDNXVOSYHO-QFIPXVFZSA-N	391.536	4.708	0	1	GJAF	
O=C(O)Cc1ccc(Nc2nc(-c3ccc(F)cc3)nc3c2SCCC3)cc1	103259136	MRXFOJGYISURGY-UHFFFAOYSA-N	395.459	4.692	0	1	GJAF	
CSc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1	103261675	DISLDMQHUYBNGL-UHFFFAOYSA-N	390.516	4.905	0	1	GJAF	
OC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)nc2)CC1	149627498	RDWRYLVZMRPAAI-ZZVGESKWSA-N	376.422	4.516	0	1	GJAF	
Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccccc4)ncc23)cc(C)n1	205444532	HYXKDYKYIIXPSM-OAHLLOKOSA-N	386.459	4.519	0	1	GJAF	
COc1cc(-c2nc(-c3cc(C)nc(CF)c3)c3n2C[C@@H](C)OCC3)ccc1C	222998023	JJKQHLZXMRDJOP-MRXNPFEDSA-N	395.478	4.668	0	1	GJAF	
O[C@@H]1C[C@H](c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c2ccccc21	586904272	SKHNZYFEVQYZHS-SMDDNHRTSA-N	397.194	4.913	0	1	GJAF	
CCc1ccc2nc(CSc3nncn3-c3ccc(C)c(Cl)c3)[nH]c2c1	586968775	WCWRMUMDBKDSTM-UHFFFAOYSA-N	383.908	4.960	0	1	GJAF	
Cc1c(Cl)ccc2nc(Cc3csc(NC(=O)OC(C)(C)C)n3)[nH]c12	587018838	BEHHOFBISUAHMA-UHFFFAOYSA-N	378.885	4.919	0	1	GJAF	
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cc(Cl)c(Cl)nc2[nH]1	587079865	LJSJKFBQZJVIPM-LLVKDONJSA-N	380.666	4.642	0	1	GJAF	
Clc1ccc(-c2nc3c(Cl)ncc(Br)c3[nH]2)nc1Cl	587084682	QRTYYHSWOQDUTN-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2ccc(F)c(Br)c2[nH]1	587116299	BZVPVMPTGZLRKZ-UHFFFAOYSA-N	397.557	4.537	0	1	GJAF	
CCC(CC)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587345376	OVILNSVIHIOJSR-JOCHJYFZSA-N	397.490	4.913	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CN1CCC[C@H](C)C1	587392762	CVLITNFSWCTOQG-WNSKOXEYSA-N	394.515	4.524	0	1	GJAF	
COc1cccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1OCc1ccccc1	587399593	LWLIDKKLOXZPQI-QFIPXVFZSA-N	389.451	4.871	0	1	GJAF	
COc1ccc2c(c1)[C@]1(C=C(c3ccccc3)O2)CC(=O)c2cc(C)cc(N)c2O1	587407768	JAHAUXGXIUOQPM-RUZDIDTESA-N	399.446	4.880	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@@H](OC)c1ccccc1)[C@@H](C2)C3=O	587439094	JGMRNOBFHWZOAK-KSNOWIBYSA-N	386.447	4.726	0	1	GJAF	
C[C@@]1(c2ccc(O)c(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542360	IWFSEHPOQXRPMB-RXVVDRJESA-N	382.799	4.628	0	1	GJAF	
C[C@]1(c2nccc3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589636	WGDIHEZTTWXYCU-YKSBVNFPSA-N	383.403	4.817	0	1	GJAF	
O=C(c1ccc2c(c1)OCCO2)c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12	587629916	NOLPYKIPRKBEJK-UHFFFAOYSA-N	399.727	4.981	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2[nH]c3nccc-3cc2Cl)N1	587693994	GEEYFSRNMTUJHS-ANRSDYALSA-N	394.675	4.693	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccccn2)N1	587775342	ZHLWPOLTTLUSSC-QKKBWIMNSA-N	397.291	4.809	0	1	GJAF	
CCCOc1cccc(Cc2nc3cccc(I)c3[nH]2)c1	587778591	OHLCFLDCSOHERK-UHFFFAOYSA-N	392.240	4.547	0	1	GJAF	
CCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC	587802413	RMIKDHNAUOTVBM-JEOXALJRSA-N	394.284	4.619	0	1	GJAF	
COc1ccc(CC[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587804840	CBTQQFSQYZKFSF-XCLFUZPHSA-N	392.312	4.979	0	1	GJAF	
COc1cc(O)cc(-c2cccc(-c3nc4cc(OC)cc(OC)c4[nH]3)c2)c1	587931218	GDNYYHNMUFLVAR-UHFFFAOYSA-N	376.412	4.628	0	1	GJAF	
CN(C)/C=C\[C@@]1(c2ccccc2)c2ccsc2CCN1Cc1cccnc1	963006459	IRBNNQQXRPROAW-MGYADMTCSA-N	375.541	4.520	0	1	GJAF	
CC[C@H]1C(=O)C[C@@H]2CCN(C(=O)NCc3ccc(Cl)cc3)[C@@H]3CCC[C@H]1[C@@H]23	1772611429	WZTILDMVCBJWAY-PPVISPMTSA-N	388.939	4.655	0	1	GJAF	
Cn1ncc2c(N3CCCC[C@H]3c3ccc(C(F)(F)F)cc3)nc(Cl)nc21	1857753172	CYTHOOWIAXUZGV-AWEZNQCLSA-N	395.816	4.767	0	1	GJAF	
COc1ccc(Nc2cc3nc(-c4cccc(C(F)(F)F)c4)[nH]c3cn2)nc1	1857759332	OBOAVGZPCGIGMO-UHFFFAOYSA-N	385.349	4.791	0	1	GJAF	
CC(C)c1ccccc1OS(=O)(=O)c1cccc(NC(=O)C(C)(C)C)c1	1857772147	XASKWHYCWMDPCP-UHFFFAOYSA-N	375.490	4.562	0	1	GJAF	
CSc1nc2ccccc2n1-c1csc(NC(=O)c2ccc(C)cc2)n1	1911573673	CNYIWXYZNOJHQE-UHFFFAOYSA-N	380.498	4.765	0	1	GJAF	
CCC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12	1911578230	CSEULVZCTIRHHO-UHFFFAOYSA-N	398.413	4.554	0	1	GJAF	
c1ccc(Cc2nc(NC[C@H]3CCCO3)c3c4c(sc3n2)CCCC4)cc1	752867	FPJNUEYRLQJLKA-MRXNPFEDSA-N	379.529	4.752	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3	33820931	GJBRYWUZMHQTMU-CQOUQDOHSA-N	388.548	4.750	0	1	GJAF	
Cc1cc(F)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21	40865564	SZBZLGMRUWHPDV-UHFFFAOYSA-N	377.448	4.533	0	1	GJAF	
O=C(c1ccccc1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1	40893425	LCFJOEIQNLYLND-UKILVPOCSA-N	386.539	4.500	0	1	GJAF	
CC(=O)Oc1ccc2cc1Oc1ccc(cc1)CC[C@@H](OC(C)=O)CCCC2	45388226	WBTQTLXZTACEIK-FQEVSTJZSA-N	382.456	4.995	0	1	GJAF	
O=C(NCC1CCNCC1)c1c(F)cccc1-c1cc(Cl)ccc1Cl	49035537	NAKZMBCUNDKEPL-UHFFFAOYSA-N	381.278	4.529	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	72105361	WUGFIKOTIPKZNA-CTICWCIZSA-N	389.580	4.967	0	1	GJAF	
COCCn1c(C2CCCCC2)nc2c(NCc3cccc(Cl)c3)ncnc21	82181245	OLYGMLHABMARSN-UHFFFAOYSA-N	399.926	4.786	0	1	GJAF	
COc1cc(N[C@H](C)CCCNC(=O)Oc2ccccc2)c2ncccc2c1	84564630	DPSFYPUVCJHSTN-MRXNPFEDSA-N	379.460	4.613	0	1	GJAF	
COc1ccc([C@]2(c3cccc(-c4cc(Cl)ccc4F)c3)COC(N)=N2)cc1	95576947	UUWQNWDGYVGXQT-QFIPXVFZSA-N	396.849	4.743	0	1	GJAF	
O=C(O)c1cc(C2CC2)ccc1Cc1cnc(-c2cccc(OC3CC3)c2)nc1	96173340	HTQBKVSRNLFRDV-UHFFFAOYSA-N	386.451	4.851	0	1	GJAF	
Nc1c(C(=O)Nc2ccc3c(c2)OCO3)sc2nc(-c3cccs3)ccc12	96562558	LCDYCNHLIFPIFZ-UHFFFAOYSA-N	395.465	4.588	0	1	GJAF	
CCC(CC)CN1C[C@@H]2[C@@H](CC[C@H]2NC(=O)c2cc(Cl)cc(Cl)c2)C1	169313985	SWJDENREBUOZHO-GDIGMMSISA-N	383.363	4.870	0	1	GJAF	
CC[C@H]1C(=O)c2c(Cl)c(Cl)c3c(c2[C@@H]1c1ccccc1)C[C@H](C(=O)O)O3	169340682	CWSYFNKRKXSKHZ-RAIGVLPGSA-N	391.250	4.736	0	1	GJAF	
NC(=O)c1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1	222811393	PZIOOGLTMJLKQE-UHFFFAOYSA-N	396.809	4.712	0	1	GJAF	
CCC(=O)[C@@H]1[C@H](c2ccc3c(C(C)=O)c(OC)ccc3c2)C[C@H]2CC[C@H]1N2C	253690117	CRYQFGVERCHAIU-SSYAZSBWSA-N	379.500	4.596	0	1	GJAF	
COc1ccc(-c2cc3c4c(Cl)cccc4n(C(C)=O)c3nn2)cc1OC	299828961	YEUDSYRFOXBXOZ-UHFFFAOYSA-N	381.819	4.582	0	1	GJAF	
Nc1ccnc2[nH]c(/C=C\c3ccc(-c4ccc(Br)cc4)o3)nc12	586998964	UKGOOKUKELOIDO-VURMDHGXSA-N	381.233	4.733	0	1	GJAF	
COc1cccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c12	587025571	HMLXOKCCFLEXPN-NXHRZFHOSA-N	395.528	4.708	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2cc(Cl)c(Cl)nc2[nH]1	587043201	QNLPFCYVQKITED-NSHDSACASA-N	399.690	4.574	0	1	GJAF	
CC(=O)Nc1ccc(Cl)c(-c2nc3ccc(F)c(Br)c3[nH]2)c1	587051589	YZABJDZYWAMBBC-UHFFFAOYSA-N	382.620	4.743	0	1	GJAF	
Clc1ccc(CN2CCC[C@@H]2c2nc3cc(Br)cnc3[nH]2)cc1	587074035	PDXVXYIWZPGSJQ-OAHLLOKOSA-N	391.700	4.711	0	1	GJAF	
FC(F)(F)c1cc(Cc2nc3nc(Cl)c[nH]c-3n2)cc(C(F)(F)F)c1	587110445	XEXOQALQYUDURT-UHFFFAOYSA-N	380.679	4.586	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2ccc(OC(F)(F)F)cc2[nH]1	587233043	IGTHCZVPFQIEAG-RYUDHWBXSA-N	385.386	4.622	0	1	GJAF	
N=c1ncc(-c2cccc(-c3nc4cccc(OCc5ccccc5)c4[nH]3)c2)c[nH]1	587254821	PZUTWSGWXVRCHY-UHFFFAOYSA-N	393.450	4.678	0	1	GJAF	
Cc1cnc(Cl)nc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331266	PHDRZOCLWNHAKA-DYESRHJHSA-N	398.821	4.557	0	1	GJAF	
CCn1nc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587345077	YHNOUDQZFKSBJM-GMAHTHKFSA-N	394.446	4.639	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCN(c3ccc(C(C)(C)C)cc3)CC1)O2	587396139	PPZTYNQPSSHGGG-UHFFFAOYSA-N	378.516	4.879	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccccc1Oc1ccccc1C=O)[C@@H](C2)C3=O	587440709	CIZPCEXGQIYQPZ-MHECFPHRSA-N	386.403	4.789	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(CCCOCCOC)c1)CC2=O	587482649	PPMZNCFXXNNNKE-HSZRJFAPSA-N	398.499	4.647	0	1	GJAF	
CC/C=C\C[C@H]1[C@H](CC(=O)O)CC[C@@]12CC(=O)c1ccc(O)c(CCC)c1O2	587488975	LQQQGEAGLZIXED-RBPULNSRSA-N	386.488	4.906	0	1	GJAF	
Cc1c(F)cccc1CC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587555257	GCYJHTXOVMZAMN-FPOVZHCZSA-N	378.399	4.803	0	1	GJAF	
Cc1cccc2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(O)nc12	587585554	FYZYVOBESMHVIQ-XXBNENTESA-N	399.402	4.657	0	1	GJAF	
CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587597536	QWOZBPKWVPSISJ-REWPJTCUSA-N	376.408	4.802	0	1	GJAF	
COc1ccc2c(c1)CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587600175	MOAGKOFQPYJNLV-QPPBQGQZSA-N	388.419	4.594	0	1	GJAF	
CC(C)Cc1ncc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1	587616201	ZBPQXBXKOWCNGW-RXVVDRJESA-N	381.453	4.750	0	1	GJAF	
CC[C@]1(c2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587806657	ICPCHEJKGSOHRO-CWTRNNRKSA-N	378.285	4.785	0	1	GJAF	
Cc1nc2scc(C)n2c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587854862	HHAMVKQGSHOAEF-VXJOIVPMSA-N	394.313	4.538	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc([C@H]3CCCO3)s2)N1	587855252	TXXRGFRGHPRBPH-BIZFCNDTSA-N	397.313	4.520	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)COc1cccc(C)c1	587862332	KIHUVDWKTUMDGO-UHFFFAOYSA-N	390.361	4.605	0	1	GJAF	
c1cc(-c2cc3ccccc3[nH]2)cc(N2CCC(NCc3ccncc3)CC2)c1	618012466	HWFYSRHTZAHUSV-UHFFFAOYSA-N	382.511	4.989	0	1	GJAF	
Cc1cc(N)cc(C)c1[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962963262	XPEIOSZCEWKMRH-HXUWFJFHSA-N	390.449	4.645	0	1	GJAF	
Cc1nc(Cl)ccc1[C@@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962964596	YJJILCVTDJZCCP-SFHVURJKSA-N	396.840	4.803	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@@H]2c1sc(=O)n(Cc2ccccc2)c1Cl	963022961	KVHMSRXWEZDILU-HNNXBMFYSA-N	390.961	4.525	0	1	GJAF	
Cc1nc(NC(=O)c2ccc(Cl)cc2)c2nc(-c3ccccc3)sc2n1	1857551792	FUVZYZDHLRFYFV-UHFFFAOYSA-N	380.860	4.967	0	1	GJAF	
O=C(CCc1ccc(OCc2ccccc2)cc1)Nc1nc(C(F)(F)F)co1	1911583841	FAYKWAQYWCIDKM-UHFFFAOYSA-N	390.361	4.844	0	1	GJAF	
CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4C[C@@H]5CC[C@H]6CCC[C@@]67CC[C@@]5(C7)[C@@]3(C)[C@@](C)(C4)[C@]12O	2356442575	IJGTUSSWCLJELM-LTIMNMPUSA-N	398.587	4.754	0	1	GJAF	
O=C(OCc1ccccc1)c1c(-c2ccccc2)oc2c1[C@@H](OCCO)CCC2	95571058	QMFJXMIVIGUOIJ-IBGZPJMESA-N	392.451	4.690	0	3	GJAF	
COc1ccccc1CNc1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12	4239372	KFEGGEZCDJISLX-UHFFFAOYSA-N	385.423	4.646	0	1	GJAF	aggregator
CCOC(=O)[C@@H](CC)c1ccc2c(C)cc(Oc3ccc(C(=N)N)cc3)nc2c1	13535206	OMKZBNUIVOVDDW-SFHVURJKSA-N	391.471	4.676	0	1	GJAF	
COCCC[C@H]1C[C@@]2(C)[C@@H](CC[C@@]23CCC(=O)O3)[C@@H]2CCC3=CC(=O)CCC3=C12	13651591	MOPUOFKUMDMHKC-DAVJFCAASA-N	398.543	4.921	0	1	GJAF	
CC1=CC[C@]2(C(C)C)Oc3c(C=O)c(O)c(C(=O)CC(C)C)c(O)c3C[C@H]2C1	15209964	KDIQXRIWYFCIKU-IQMFZBJNSA-N	386.488	4.825	0	1	GJAF	biogenic
CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCC(C)C)[C@@H]1c1ccc(Cl)cc1	26829755	ICJDZRKVAKAOCS-CQGUWYRNSA-N	377.868	4.787	0	1	GJAF	
CCCCCn1c(C)c(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccccc21	28864460	VUROPKVYUGONAQ-QGZVFWFLSA-N	376.500	4.991	0	1	GJAF	
C[C@@H](CC/C=C\C[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1/C=C/[C@@H](O)[C@@H](C)c1ccccc1)C(=O)O	29469470	QAAUOYVROGXPRO-OCCGYISTSA-N	398.543	4.948	0	1	GJAF	
CCOc1ccc(-c2nc(CN3CCN(c4cccc(Cl)c4)CC3)co2)cc1	72183000	BUFKOJATACOTSO-UHFFFAOYSA-N	397.906	4.716	0	1	GJAF	
NC(=O)c1ccc2[nH]c(-c3ccc([C@@H](O)c4ccc5ccccc5c4)cc3)nc2c1	116017651	AOCMQUIOWJAKCR-HSZRJFAPSA-N	393.446	4.564	0	1	GJAF	
CCCC(=O)N1CCC(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1	167522916	SRXLGGIKSCJTHY-UHFFFAOYSA-N	391.515	4.740	0	1	GJAF	
O=C1CSC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc3ccccc3c2)=N1	169336303	UBNXOSPQEJVHFK-FQEVSTJZSA-N	389.455	4.759	0	1	GJAF	
CCCCOC(=O)[C@H]1CCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586989905	SEBWOUCCPBHZHA-INIZCTEOSA-N	387.435	4.525	0	1	GJAF	
COC(=O)c1ccc2nc(-c3ccc(Br)c4cc(C)oc34)[nH]c2c1	587003353	IUYPPAVMZFHTHM-UHFFFAOYSA-N	385.217	4.834	0	1	GJAF	
FC(F)(F)[C@H]1C[C@@H]1c1nc2cc(Br)c(Br)cc2[nH]1	587092292	BZFPTEQLBHGAOZ-WHFBIAKZSA-N	383.993	4.754	0	1	GJAF	
O=S(=O)(CCc1cc2c3c(cccc3n1)CC2)c1cc(Cl)ccc1Cl	587217556	XDVZHEKFHVGZFW-UHFFFAOYSA-N	392.307	4.657	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2ccc(OC(F)(F)F)cc2[nH]1	587233123	IGTHCZVPFQIEAG-NWDGAFQWSA-N	385.386	4.622	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@](Cc2ccccn2)(C2CC2)[C@@H]1c1ccc(F)cc1	587340995	UZFAJGUTUZQQIV-ISKFKSNPSA-N	389.426	4.677	0	1	GJAF	
COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1O	587348249	GUEOMZJYMOAIFV-FYYLOGMGSA-N	394.398	4.520	0	1	GJAF	
COc1ccccc1C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587352149	NWLALFNLIUBXJR-UPVQGACJSA-N	392.426	4.900	0	1	GJAF	
CCCc1ccc([C@]2(CCCC(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1	587402920	BBXQFVZAMZBONZ-QHCPKHFHSA-N	381.472	4.645	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4ccc(C=O)cc4)cc1)[C@@H](C2)C3=O	587444925	XIMNIKTWRCXOLN-RDPSFJRHSA-N	386.403	4.789	0	1	GJAF	
Cc1ccc([C@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C	587529504	OMMOYZRXPRILQX-DEOSSOPVSA-N	378.468	4.908	0	1	GJAF	
COc1c(Cl)cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587543426	KLOMKSUOZSCALK-UTKZUKDTSA-N	382.799	4.757	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(O)c2ccccc12	587609228	NRZNAAWLOMBSFB-XUZZJYLKSA-N	384.387	4.954	0	1	GJAF	
COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1S	587614944	VWRFXUHVOCVALA-UGKGYDQZSA-N	394.448	4.567	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@H](C(F)(F)F)CC2)N1	587721828	QFTSCZKXIBMESE-BPYAMOTFSA-N	378.207	4.846	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ncc(Cl)cc2F)N1	587725409	DGIJWOIYEUBFEI-ZKANADHPSA-N	387.655	4.573	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(N)cc2)(C2CCC2)N1	587742634	AZEUPHSHQGJUKG-YUNKPMOVSA-N	389.312	4.748	0	1	GJAF	
Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1C1CC1	587750160	GXJFNROQLVBOEU-GIGQVBGESA-N	377.301	4.965	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(CN(C)C)cs2)N1	587846460	HNUFFSGQUALOTN-ZMZPIMSZSA-N	397.357	4.509	0	1	GJAF	
COc1ccc(C2(c3nc4cc(C(=O)O)c(F)cc4[nH]3)CC3(CCC3)C2)cc1	587935001	KLNODRLYFVOOGN-UHFFFAOYSA-N	380.419	4.659	0	1	GJAF	
O=N[C@H](COc1cc(F)cc(F)c1)n1c(O)cc(-c2ccc(Cl)cc2)c1O	587945045	KEQREVAKGMORRR-INIZCTEOSA-N	394.761	4.842	0	1	GJAF	
Fc1cc(Br)c2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc2c1	587950352	KHSBFABHNWGMOI-UHFFFAOYSA-N	379.273	4.950	0	1	GJAF	
CCOC(=O)Cc1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1	653702301	TUSMLWZLFUAKOS-UHFFFAOYSA-N	384.439	4.541	0	1	GJAF	
COCCCN1CCc2ccc(OC)cc2[C@H]1c1c[nH]c2c3c(ccc12)CCC3	961319357	IASKERVQSHGCGK-VWLOTQADSA-N	390.527	4.649	0	1	GJAF	
CCOC(=O)CCCCCC[C@]1(c2ccccc2F)NCCc2c(C)ccnc21	963088867	PGIGKRMPKFIDGO-XMMPIXPASA-N	398.522	4.822	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1cccc(C)c1)c1ccnc(C)c1	963635722	OABFGMPSYZGKHS-IQGLISFBSA-N	388.511	4.542	0	1	GJAF	
CC1=C(Br)[C@@H](c2ccc(F)cc2Cl)NC(c2ccccn2)=N1	1772607673	COFVFSZMDNGBQV-OAHLLOKOSA-N	380.648	4.592	0	1	GJAF	
Oc1nc2cc(Cl)ccc2n1C1CCN(Cc2ccccc2Cl)CC1	1857647938	ZJRONNDYWNMXAQ-UHFFFAOYSA-N	376.287	4.886	0	1	GJAF	
CC1=CC[C@@H]2[C@H](C=C[C@H](C)[C@H]2C(=O)c2c(O)ncc(-c3ccc(O)cc3)c2O)C1	2356325852	QVTCYRAKOQWKCL-JYJIFUJCSA-N	391.467	4.843	0	1	GJAF	
O[C@@H]1CN2CCCCCCC=CC3=C[C@H]4CN5CCCCC=CCC[C@@](C2)([C@@H]14)[C@@H]35	2356529221	YHGBYODXAONAIL-UDEADWOUSA-N	396.619	4.547	0	1	GJAF	
CC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@H]1C(C)(C)C(=O)CC[C@]1(C)O	2356619531	JSAUTOOLCZCTFD-RDPSFJRHSA-N	398.499	4.655	0	1	GJAF	
CC(C)CN1CC2=C(C1=O)[C@]1(C)CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]1CC2	2356792701	KBSPPVAFTKEBPX-FXZJHFGRSA-N	387.564	4.889	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)[C@@H]1Cc2c(-c3ccc(Cl)cc3)ccnc2O1	61904570	FUSLNDZAPKZQSU-SFHVURJKSA-N	385.250	4.998	0	3	GJAF	
Cc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccccc1C)CC(=O)N2	2724168	DTRIGZHADNCNAO-QHCPKHFHSA-N	388.442	4.626	0	1	GJAF	
Cc1cc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl	13525215	YDUPYYYSVNHBLL-UHFFFAOYSA-N	381.284	4.558	0	1	GJAF	
O=C1c2cccc3cccc(c23)N1CCCCN1CCN(C2CCCCC2)CC1	22930394	RUEDLLFBIBSTBQ-UHFFFAOYSA-N	391.559	4.531	0	1	GJAF	
O=C1C[C@H](O)C[C@H](COc2c(Cl)cc(Cl)cc2CC2CCCCC2)O1	26748688	BFGMYVDTHQYEGR-HZPDHXFCSA-N	387.303	4.562	0	1	GJAF	
COC(=O)[C@]1(c2ccc(Cl)cc2)C[C@H]1CN1CCC(Cc2ccccc2)CC1	28635261	MSLGREMSTUKUEB-URXFXBBRSA-N	397.946	4.725	0	1	GJAF	
COCOc1ccc2c(c1)O[C@H](c1ccc(OC)c(CC=C(C)C)c1)CC2=O	28653724	PMXICNJVHWCBQZ-QFIPXVFZSA-N	382.456	4.893	0	1	GJAF	
Nc1ccn2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCC4)n3)c2c1	29039837	OUZIVEFGDDPQGR-UHFFFAOYSA-N	388.450	4.534	0	1	GJAF	
CCC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O	34717807	UKFPJPYDYUTPMT-LJQANCHMSA-N	394.471	4.710	0	1	GJAF	
c1cc(N2CCN([C@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)c2nc[nH]c2c1	101181262	MBJMKBASUQRTPR-KDURUIRLSA-N	399.542	4.893	0	1	GJAF	
CSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1ccc(F)cc1	104056497	POHVKRWZAHRYLI-AWEZNQCLSA-N	385.464	4.893	0	1	GJAF	
COC[C@@H]1CCCN1c1cccnc1Oc1ccc(Nc2ccccn2)cc1	138893932	SSCIGRNQLSIHHI-SFHVURJKSA-N	376.460	4.628	0	1	GJAF	
CCN1C=CN(C[C@@H](O)c2cc(-c3ccc(F)cc3)nc3cc(F)ccc23)C=C1	169337632	LNCJPFSSWVSIIH-HSZRJFAPSA-N	393.437	4.793	0	1	GJAF	
CNc1cccc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204149343	VCHBCVRCEHYVAE-UHFFFAOYSA-N	384.487	4.620	0	1	GJAF	
COc1ccc2c(c1)CCc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586993270	WVWJKEOSDQVLPZ-UHFFFAOYSA-N	379.415	4.926	0	1	GJAF	
Ic1cccc2nc([C@H]3Cc4ccccc4S3)[nH]c12	587042879	NXKQGNSEZPRWMG-CYBMUJFWSA-N	378.238	4.557	0	1	GJAF	
Fc1cc2[nH]c([C@H]3C=C(c4ccc(Cl)cc4)NO3)nc2cc1C(F)(F)F	587077011	QRXRBGRKUKQGJZ-OAHLLOKOSA-N	383.732	4.991	0	1	GJAF	
COC(=O)c1cccc2c1Cc1c-2nc2cccc3c2c1-c1ccccc1C3=O	587105863	BCKPRQRGXCAJMH-UHFFFAOYSA-N	377.399	4.804	0	1	GJAF	
CC(C)(C)OC(=O)NCc1ccc(-c2nc3cccc(F)c3[nH]2)c(C2CC2)n1	587229175	AVGRNHOSTGUVGG-UHFFFAOYSA-N	382.439	4.666	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(Cl)c(C=O)cc4ccccc14)[C@@H](C2)C3=O	587421070	RVBGCGFCWAXTLQ-AOMKIAJQSA-N	378.811	4.803	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1csc(-c4ccc(Cl)cc4)n1)[C@@H](C2)C3=O	587450909	LZMBVTOQKLDGAB-LIRRHRJNSA-N	383.856	4.961	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnn(-c3ccc(OC)cc3)c1C)CC2=O	587477035	SSJMJBIJUOHHBS-JOCHJYFZSA-N	392.455	4.554	0	1	GJAF	
O=C1C[C@@H](c2cn3cccc(Br)c3n2)Oc2c1ccc1c2CCCC1	587496564	IHUUXKHZVKXTRX-SFHVURJKSA-N	397.272	4.682	0	1	GJAF	
COc1cc(OC)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C(C)=O	587522049	DPNQDRHZOTWDPL-DEOSSOPVSA-N	394.467	4.666	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12Cc1ccc(Cl)cc1C2	587555293	ZQFVEOKRRAQVSQ-KNQAVFIVSA-N	378.811	4.545	0	1	GJAF	
C[C@]1(c2cc(F)cc(F)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587556353	JMFSYSXRKSCEGQ-DYESRHJHSA-N	386.325	4.687	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(-n2cccc2)c1	587577524	OATJTHYCGWVOHE-QPPBQGQZSA-N	383.403	4.886	0	1	GJAF	
CC(C)Oc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587591829	FDNSZIYTOQNRLX-OFNKIYASSA-N	376.408	4.882	0	1	GJAF	
CCc1ccc(OC)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587597314	YDXCMJWOWMUNLV-NZQKXSOJSA-N	376.408	4.666	0	1	GJAF	
O=C(Nc1ccc(-c2ccccc2)cc1)n1ncc2ccc(Cl)cc2c1=O	587653527	XUYRSEFLHMYVPR-UHFFFAOYSA-N	375.815	4.797	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1nc2ccc(Cl)cc2[nH]1	587656245	DDBHXALOAKOKNT-UHFFFAOYSA-N	390.805	4.722	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3cccnc3cc2F)N1	587730387	IPSIEFMRPXZFPA-GIGQVBGESA-N	389.243	4.899	0	1	GJAF	
COc1cc(C)c(CC[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1	587768088	CMQZEAALGIELND-KPZWWZAWSA-N	393.300	4.508	0	1	GJAF	
FC(F)(F)C(F)(F)c1cc2nc(COC/C=C/c3ccccc3)[nH]c2cn1	587781022	ONWDAPPUCCURFI-QPJJXVBHSA-N	383.320	4.842	0	1	GJAF	
COc1cc2c(cc1[C@@H]1N[C@@H](C)Cc3ccc(F)c(Br)c31)CCC2	587805382	DGWAUMGOCSBDDW-YBTHPKLGSA-N	390.296	4.709	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC	587807024	LHQMGBJLYXMIHS-JEOXALJRSA-N	394.284	4.537	0	1	GJAF	
COc1ccccc1/C=C/[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587809704	RHSQLVJVJWPTBS-LLWQGOSWSA-N	376.269	4.886	0	1	GJAF	
O=c1cc(-c2ccccc2OCc2ccc(F)cc2)ccn1[C@H]1CCCC[C@@H]1O	653697849	VBRURJXMMWYYAC-VXKWHMMOSA-N	393.458	4.709	0	1	GJAF	
CC[C@]1(c2ccc(OC(C)=O)cc2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962712252	QTIRTTNZLXWFAW-JPYJTQIMSA-N	399.531	4.768	0	1	GJAF	
COc1ccccc1/C=C/[C@]1(c2ccccc2)c2ccsc2CCN1C(N)=O	962719332	ZYFOJNWJSSIYOZ-UDFXALJUSA-N	390.508	4.651	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(CC(=O)Nc2ccc(Cl)cc2)N1	962945756	KJUGSUGBGMHRNP-QRQCRPRQSA-N	381.907	4.990	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(CC(=O)c1cn(CC)nc1C)C(F)F	963231402	QXJKHJZXEKYNEX-OYHNWAKOSA-N	389.490	4.601	0	1	GJAF	
O=C1CCCC[C@H]1[C@]1(c2cccc(C(F)(F)F)c2)NCCc2ccc(O)cc21	963328490	GTSVFMRTVQDOJM-NQIIRXRSSA-N	389.417	4.560	0	1	GJAF	
Cc1ccc(F)cc1N1C(=N)C(=S)N(c2ccc(Br)cc2)C1=O	1772636699	VIMSKGWHECTZJL-UHFFFAOYSA-N	392.253	4.648	0	1	GJAF	
Nc1c(-c2nn[nH]n2)c(-c2ccccc2)c(-c2ccccc2)n1Cc1ccccc1	1857637665	SECKFMZICYCAPY-UHFFFAOYSA-N	392.466	4.633	0	1	GJAF	
CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)c(N2CCCCC2)s1	6913708	DLLSGBLSMPVTAR-UHFFFAOYSA-N	399.604	4.867	0	3	GJAF	
CC(C)(C)[C@H]1C=C(C(=O)Nc2ccccc2)O[C@@H](OCc2ccc(CO)cc2)C1	13635019	NIXQRTKMJXXOKQ-SIKLNZKXSA-N	395.499	4.627	0	3	GJAF	
O=C(NCCc1ccccc1F)c1c(-c2ccc(F)cc2)noc1-c1ccoc1	773778	ADGBXKNSLHXXQY-UHFFFAOYSA-N	394.377	4.852	0	1	GJAF	
Brc1cccc(-c2nnc3sc(CN4CCCCCC4)cn23)c1	2467009	NOVOZRNMNRFFKG-UHFFFAOYSA-N	391.338	4.596	0	1	GJAF	
O=C(O)c1cccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)c1	14979888	SQVFAGRJQCCLCB-UHFFFAOYSA-N	378.428	4.811	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4C4=NC(C)(C)CO4)[C@H]3CC[C@@H]12	26395167	KYTWLZPAXXXAGY-LYNBEELSSA-N	386.580	4.673	0	1	GJAF	
O=C(NC1CCN(Cc2cccc(Cl)c2)CC1)c1ccc2ccccc2c1	28821376	XJKGXEWUXUVHHF-UHFFFAOYSA-N	378.903	4.888	0	1	GJAF	
Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(F)c2)n1	38157808	RGRPJHZDSBBQRH-UHFFFAOYSA-N	384.407	4.656	0	1	GJAF	
COC(=O)[C@]1(C)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccccc1	40939675	BJSLNWYYIVOQJY-RCZVLFRGSA-N	384.479	4.622	0	1	GJAF	
C[C@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1ccc(Cl)cc1	45496015	ZJDUWSIAAZAEMD-WMLDXEAASA-N	393.314	4.546	0	1	GJAF	
Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccnnc3)c1)=N2	101383364	OQTSPIQICMTNOL-UHFFFAOYSA-N	396.372	4.934	0	1	GJAF	
O=C(C1CC1)[C@H](c1ccccc1F)N1C(=O)S/C(=C\c2ccc(F)cc2)C1=O	103264292	PDGJBYFEGAMBRK-PNDHZVEESA-N	399.418	4.722	0	1	GJAF	
CN(C)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1	138779931	XUGPRGXTXMBSIA-UHFFFAOYSA-N	384.281	4.792	0	1	GJAF	
CC(C)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1	168907975	RDUVGAYRQBFLOT-TYKWCNGQSA-N	398.591	4.522	0	1	GJAF	
CC(C)c1ccc(Cc2cc(C(=O)C(=O)Nc3cccnc3)c3ccccn23)cc1	169323270	VIHKFZSNSLPMDV-UHFFFAOYSA-N	397.478	4.870	0	1	GJAF	
CCc1[nH]c2ccc(O)cc2c1CCN1CCN(c2cccc3ccccc23)CC1	169339887	GWGLLHWPHZQTLZ-UHFFFAOYSA-N	399.538	4.954	0	1	GJAF	
CC(C)N(CC[C@@H](O)c1ccc(O[C@@H]2CCCCO2)cc1)Cc1ccccc1	200625344	RKBCARPFCOJBPO-DNQXCXABSA-N	383.532	4.926	0	1	GJAF	
N=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccccn1	299860062	GLDZPGBGSAPDID-NPPZMEKISA-N	387.464	4.716	0	1	GJAF	
CC(=O)C(C(C)=O)c1ccccc1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	586882058	IVZIUNWYXWZCOX-UHFFFAOYSA-N	378.325	4.649	0	1	GJAF	
Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cccc(C)c4[nH]3)c2)cc1	586931506	VOJFBJVNQZQZBM-UHFFFAOYSA-N	391.496	4.672	0	1	GJAF	
Cc1cc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2cc1Br	587042948	WIVQRHNWMXJLHI-IRXDYDNUSA-N	388.334	4.580	0	1	GJAF	
Fc1cc2[nH]c([C@H]3CS[C@@H](Cc4ccccc4)N3)nc2cc1C(F)(F)F	587043065	XVZRQDBXXOBETO-CVEARBPZSA-N	381.398	4.667	0	1	GJAF	
OC1(c2nc3cc(Br)c(F)c(F)c3[nH]2)CCC(C(F)(F)F)CC1	587124493	AMPZRHYTWWCXRD-UHFFFAOYSA-N	399.157	4.544	0	1	GJAF	
COc1cccc2nc([C@@H](C)n3nc(C(F)F)c(Cl)c3C(F)F)[nH]c12	587128628	CWFUNQBKWZQKSE-ZCFIWIBFSA-N	376.741	4.906	0	1	GJAF	
CC(C)Oc1cc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2cc1Br	587174527	QLQCWHPSFZCCKB-KRWDZBQOSA-N	391.240	4.928	0	1	GJAF	
COc1ccc([C@@]2(c3cccc(F)c3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587385579	UCNHCTVUCAFTSS-HSZRJFAPSA-N	377.415	4.634	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2cc(C)c(C)cc21	587408137	MUMJHGVQMQADAX-VWLOTQADSA-N	383.447	4.647	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(NC(=O)OC(C)(C)C)cc1)[C@@H](C2)C3=O	587433337	QTHWMRLWBVNRHH-JXFKEZNVSA-N	381.428	4.531	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(SC(=O)N(C)C)cc1)CC2=O	587493524	RRKQCWKOYIQHPL-LJQANCHMSA-N	385.485	4.825	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@@H]([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C1	587515893	XBJDQDFEMILKPR-OSPHWJPCSA-N	399.531	4.936	0	1	GJAF	
O=C1C[C@](c2ccccc2)([C@H]2CCC[C@H]2C(=O)O)Oc2c1ccc1c2CCCC1	587529201	LGSSPDVKZAZSTG-QVNIBDNGSA-N	390.479	4.927	0	1	GJAF	
O=C1C[C@@H](CCc2cccc(C3OCCO3)c2)Oc2c1ccc1c2CCCC1	587535734	NNZPYVSPYFQMFV-LJQANCHMSA-N	378.468	4.577	0	1	GJAF	
Cn1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21	587576749	KKQJHBRQZCWZHO-URXFXBBRSA-N	385.419	4.761	0	1	GJAF	
Cc1nc(-c2ccc(F)cc2)sc1COc1ccc2c(c1)OC[C@@H]2CC(=O)O	653745807	XUAZJTAOQGKGJG-AWEZNQCLSA-N	399.443	4.787	0	1	GJAF	
O=C(Cn1c(-c2cscn2)nc2ccccc21)c1ccc(Br)cc1	1857647871	HCCZEOYTOUHLRA-UHFFFAOYSA-N	398.285	4.805	0	1	GJAF	
CCOc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1[C@@H](c1ccccc1)O2	26177141	RQUXQDVRWLHMBG-JOCHJYFZSA-N	395.480	4.606	0	1	GJAF	
NCc1ccc(-c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)cc1	28563646	UOHHVCYLYIQXFG-UHFFFAOYSA-N	376.847	4.623	0	1	GJAF	
Fc1ccc(CN2CC[C@@H](c3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1F	51076734	DYTMRDALWIKGHQ-GFCCVEGCSA-N	381.348	4.849	0	1	GJAF	biogenic
CCCOc1ccc(CN2C(=O)CCC[C@@H]2c2c(OC)cccc2OC)cc1	98176768	TVKIFJXIZXJTCQ-LJQANCHMSA-N	383.488	4.746	0	1	GJAF	
Cc1ccc(-c2[nH]c(C(=O)NC[C@H]3CCCO3)cc3c4ccccc4nc2-3)cc1	102714920	NBONCKXCKGSEAW-QGZVFWFLSA-N	385.467	4.552	0	1	GJAF	
COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccc(C(C)C)cc2)s1	103186080	GWVOEMZHIUDAPL-UHFFFAOYSA-N	383.473	4.598	0	1	GJAF	
Cc1ccccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1cc[nH]c(=O)c1	143202761	FAHBRZBMNSAQQB-UHFFFAOYSA-N	388.345	4.747	0	1	GJAF	
CCOc1cccc(F)c1[C@H]1C[C@H](C)C(=O)N1Cc1ccc2ccccc2n1	167364582	VXUGTRVFSNHSBX-MGPUTAFESA-N	378.447	4.882	0	1	GJAF	
CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1C[C@H](OC(C)=O)[C@@]13C[C@H]4[C@@H](C[C@@H]21)[C@@]4(C)C3	238749433	WCIQIRIYCAYORN-UOKUMZJCSA-N	388.548	4.750	0	1	GJAF	
COc1cc([C@@H]2O[C@@H](c3ccc4c(c3)OCO4)[C@H](C)[C@H]2C)cc(OC)c1OC	238784928	WHNJCTMEGTVMBR-QNLIWRIUSA-N	386.444	4.526	0	1	GJAF	
COc1cccc2cc(-c3csc(NC(=O)Nc4ccccc4)n3)c(=O)oc12	261168762	SNQADLJJSLVULV-UHFFFAOYSA-N	393.424	4.569	0	1	GJAF	
COc1cc(-c2c(C)noc2C)ccc1-c1nc2cnccn2c1NC(C)(C)C	299820166	HFZWNIGHBLOREH-UHFFFAOYSA-N	391.475	4.887	0	1	GJAF	
Cc1cc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)ccc1O	473091034	BKTDKXZVNLFHBJ-UHFFFAOYSA-N	375.424	4.637	0	1	GJAF	
NC(=O)c1cccc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c12	587015065	DJRGLODQWUQHQV-UHFFFAOYSA-N	389.267	4.759	0	1	GJAF	
CCN1C(=O)C[C@@H](c2nc3cc(F)cc(F)c3[nH]2)[C@@H]1c1ccccc1Cl	587060717	CUQQUNIJUKPUJO-XIKOKIGWSA-N	375.806	4.572	0	1	GJAF	
COc1ccc(C(=O)c2ccccc2-c2nc3c(C)cnc(Cl)c3[nH]2)cc1F	587144970	SYSANHYBUWBSND-UHFFFAOYSA-N	395.821	4.965	0	1	GJAF	
O=C(CCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)c1ccc(F)cc1	587163532	QZTXFPIEBMACQX-UHFFFAOYSA-N	387.283	4.567	0	1	GJAF	
O=C(O)c1cc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2cc1F	587196380	RRRMPXMGMYWDSM-UHFFFAOYSA-N	375.403	4.607	0	1	GJAF	
CNc1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587334972	IUWXRXUOOXBZAA-GGAORHGYSA-N	377.415	4.847	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccccc1Br)CC2=O	587456137	LBHSPMJXQLTGQC-IBGZPJMESA-N	375.262	4.988	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1-c1ccccc1C(=O)O)CC2=O	587468772	AWKXVTDDSAAVNZ-NRFANRHFSA-N	391.423	4.540	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(C(OCC)OCC)CC2=O	587484749	VAPLRYIYDWRWAA-QHCPKHFHSA-N	384.472	4.605	0	1	GJAF	
CC(C)(C)[C@@]1(Cc2ccncc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587586272	JUMKORUOGJJYMH-RDPSFJRHSA-N	389.451	4.776	0	1	GJAF	
Cc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C(=O)c2cccc(F)c2)c(O)c1	587637371	HOHIHSWPBSFJOI-UHFFFAOYSA-N	389.382	4.917	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)c(O)cc2F)N1	587715084	GYBPMHQAYNKRNJ-VGDKGRGNSA-N	388.639	4.710	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cnn(C3CCCC3)c2)N1	587767372	YPVIMWQCKIMUQN-BLVKFPJESA-N	392.316	4.698	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C	587799994	DFCCVBFTGFYPCZ-BLVKFPJESA-N	378.285	4.919	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncc(C(C)(C)C)s2)N1	587853124	KWENRXVUYKCKJW-PSLIRLAXSA-N	383.330	4.966	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(CN(CC)CC)cc1	587870563	MDJAKUFEIFCMHA-UHFFFAOYSA-N	395.478	4.618	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1csc2c1CC[C@@H](C)C2	587872092	GXMCBMZULVUDLJ-CYBMUJFWSA-N	384.476	4.963	0	1	GJAF	
CCOC(=O)COc1ccc(-c2nc(-c3cc(F)ccc3F)cs2)cc1	587922499	UKQYNBQLFMGGJP-UHFFFAOYSA-N	375.396	4.697	0	1	GJAF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	587960743	BBULIMFRXUMCCQ-JGVFFNPUSA-N	375.188	4.502	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(Cc3ccccc3-c3ccccc3)[nH]c2c1	587962757	XRXKEZFDHHICKJ-UHFFFAOYSA-N	376.481	4.614	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H]([C@@H](C)CC(C)C)N(C(=O)c1ccccc1N)CC2	963153743	BZKPMAWYZAZCFM-QMHKHESXSA-N	396.531	4.708	0	1	GJAF	
O=C(O)CCCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21	1772635563	FSGHHWHSHOWLBF-UHFFFAOYSA-N	394.515	4.595	0	1	GJAF	
C[C@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(F)cc1Cl)c1ccccc1	1857598088	YSFOYDKIPZXDFY-APPDUMDISA-N	378.856	4.600	0	1	GJAF	
CC(=O)N(C)c1ccc(Sc2cc([C@@]3(C)COC(C)(C)O3)cs2)cc1	3808231	GSJZOJAHUUKBBK-LJQANCHMSA-N	377.531	4.880	0	1	GJAF	
CCCn1c2c(ccc1=O)[C@H](NCCc1ccc(Cl)c(Cl)c1)CCC2	13743279	KDDRREHYUIWXQV-GOSISDBHSA-N	379.331	4.775	0	1	GJAF	
CCc1nc2cc(OC)c(OC)c(OC)c2c(-c2ccc(OC)c(OC)c2)c1C	26667472	KBPOENRHZNWTIJ-UHFFFAOYSA-N	397.471	4.816	0	1	GJAF	
CCC1=NC(=O)[C@@](CCN(C(C)C)C(C)C)(c2ccccc2)[C@@H]2CCCCN12	28264516	NRVYBHDPDIDGNN-URXFXBBRSA-N	383.580	4.637	0	1	GJAF	
COc1ccc2nc(NC[C@H]3CCCN(Cc4ccsc4)C3)cc(C)c2c1	28950874	DGKZDHGSOGHHHU-QGZVFWFLSA-N	381.545	4.937	0	1	GJAF	
O=C(Nc1nc(C(F)(F)F)co1)[C@H]1c2ccccc2Oc2ccc(F)cc21	38795266	CZZMGDJRWNPMPM-HNNXBMFYSA-N	378.281	4.709	0	1	GJAF	
O=C(Nc1ccc2c(c1)CCC(F)(F)[C@H]2O)c1cc2cc(Cl)ccc2[nH]1	40862063	OHJPBYMXOSKCAK-KRWDZBQOSA-N	376.790	4.689	0	1	GJAF	
CCCNC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)c1ccccc1	43120177	XQDBVIQJWNZKMO-UHFFFAOYSA-N	395.405	4.991	0	1	GJAF	
Cc1ccc(C(=O)O)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12	45350258	LCBYFZAUVTYEDH-UHFFFAOYSA-N	397.406	4.832	0	1	GJAF	
Cc1ccc(C(=O)Nc2c(C(N)=O)sc3ccc(Cl)c(Cl)c23)cc1	63298388	XBDWKVLCDCUNHH-UHFFFAOYSA-N	379.268	4.868	0	1	GJAF	
O=C1N(Cc2ccc(Cl)cc2)c2ccccc2[C@]1(O)c1ccc2ccoc2c1	71340355	PPGXXHTZCSDFIP-HSZRJFAPSA-N	389.838	4.869	0	1	GJAF	
Cc1cc(C(=O)N2CCC[C@@H]2c2cnc(-c3cccc(Cl)c3)cc2C)no1	72177884	MRWOIHZAYHSOIU-HXUWFJFHSA-N	381.863	4.984	0	1	GJAF	
CCCCNc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccc(F)cc2)n1	82139643	NPULGYWUIGAECQ-UHFFFAOYSA-N	384.499	4.899	0	1	GJAF	
O=C(N[C@@H]1CCN(Cc2ccsc2)C1)c1sccc1-c1cccc(F)c1	84672589	SEUKRZJXFOEKOS-QGZVFWFLSA-N	386.517	4.620	0	1	GJAF	
CCCCOc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1	84689997	IIZIUXVAXYFYCI-UHFFFAOYSA-N	392.249	4.579	0	1	GJAF	
COc1cccc(OC)c1[C@H]1C[C@@H](C)C(=O)N1Cc1ccc(OC(C)C)cc1	166802126	ZCBXXKYMDHNWFI-VQIMIIECSA-N	383.488	4.601	0	1	GJAF	
COc1c(F)cccc1Cc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O	586987116	SYPORRIZAXJDHN-UHFFFAOYSA-N	385.394	4.890	0	1	GJAF	
COC(=O)c1cc(Cl)c2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c2c1	587068317	QFSRRMAFDYSCKE-UHFFFAOYSA-N	387.226	4.713	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3ncc(Br)cn3)nc3cccc1c23	587102445	SVUMBDZUFBWYBE-UHFFFAOYSA-N	388.224	4.666	0	1	GJAF	
CC[C@H]1CCCCN1C(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587105173	RHLAVAHAXADSES-KRWDZBQOSA-N	384.479	4.780	0	1	GJAF	
FC(F)(F)c1nn(Cc2nc3cccc(C(F)(F)F)c3[nH]2)c2c1CCCC2	587120075	PXNDGOMELYQAIJ-UHFFFAOYSA-N	388.315	4.724	0	1	GJAF	
Cc1cc(Br)c(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1F	587137909	RXLYGCBAWJZHMO-UHFFFAOYSA-N	385.139	4.761	0	1	GJAF	
Cc1c(-c2nc3ccc(Br)nc3[nH]2)cc(-c2ccc(F)cc2)n1C	587166373	YIEUTIVGMVMXAW-UHFFFAOYSA-N	385.240	4.840	0	1	GJAF	
O=c1oc2ccc(Br)cc2cc1-c1cc2c3c(cccc3n1)CC2	587208352	QSAFDIZZDXZOIL-UHFFFAOYSA-N	378.225	4.869	0	1	GJAF	
N[C@@H](Cc1nc2cc(Br)c(F)cc2[nH]1)c1cccc2ccccc12	587259555	VNRAUUKREABUEN-INIZCTEOSA-N	384.252	4.860	0	1	GJAF	
CC(C)[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341773	XNZVXNBQTOKYMT-JTHBVZDNSA-N	377.415	4.837	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cc(F)c(C(F)(F)F)c(F)c1)[C@@H](C2)C3=O	587419596	HBEMLHNKRGGWSB-VOJFVSQTSA-N	384.300	4.655	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCn1ccnc1)(c1ccc(C)cc1)CC2=O	587469428	FCKWCNBGWGUADI-DEOSSOPVSA-N	390.483	4.801	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(C)nn(Cc3ccccc3)c1C)CC2=O	587475636	MYDZBDZGWAXWJA-QFIPXVFZSA-N	390.483	4.913	0	1	GJAF	
Cc1ccc([C@]2(c3cc(C=O)n(C)c3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587513730	UJMHUFKOUVRCCP-SANMLTNESA-N	399.490	4.934	0	1	GJAF	
CCC[C@@]1(c2ncccc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587585179	BNOBBAKEHAMFJU-WMZHIEFXSA-N	375.424	4.753	0	1	GJAF	
CCCN1C(=O)[C@](O)(c2c(C)[nH]c3ccc([C@@H](C)CC)cc23)c2ccccc21	587643511	FZTBUHAETDXTPK-IZHWHUGBSA-N	376.500	4.982	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3c(cc2Cl)OCO3)N1	587698513	ONONKJXAFCVXEZ-RBHXEPJQSA-N	398.659	4.594	0	1	GJAF	
COc1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1F	587715499	HWWKPTSZVSGHFV-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3c(c2)CCCN3)N1	587793774	LCCNQHFOBSGKDX-ODXCJYRJSA-N	389.312	4.744	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCO[C@H](c3ccccc3)C2)N1	587834743	SIAWVPFDVDLLDL-CAYVGHNUSA-N	390.296	4.869	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@H]([C@@H]3CCOC3)C2)N1	587836876	YJGNJMFVMBXYDC-ZYKCCNLVSA-N	382.317	4.544	0	1	GJAF	
Clc1ncc(Br)c2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c12	587950651	NJOUJHNRRGKZMF-UHFFFAOYSA-N	396.716	4.859	0	1	GJAF	
Fc1cccc2c1CCN([C@H]1CCSC1)[C@@]2(c1ccccc1)c1ccncc1	962709341	NRQCKFZKEQDWIM-RDPSFJRHSA-N	390.527	4.876	0	1	GJAF	
Fc1cccc([C@@]2(CCC3OCCCO3)c3c(F)cccc3C[C@H]3CCCN32)c1	963100882	IYXMGFGPKMKZIR-YKSBVNFPSA-N	399.481	4.772	0	1	GJAF	
Brc1ccc2cc(OCc3cn(Cc4ccccc4)nn3)ccc2c1	1772604597	JWCKAVFHHHNGMW-UHFFFAOYSA-N	394.272	4.821	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccc(C)cc3)CC1)C2	13744627	XKRGRLGLKJEACL-NRFANRHFSA-N	393.527	4.670	0	1	GJAF	
Cc1ccc(CN2CCC(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1C	13860173	IJOCAJHKCOKPFB-HXUWFJFHSA-N	376.544	4.883	0	1	GJAF	
Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)N(C)C)c(C(C)C)cc12	26482821	UTSXFBMYPXEKPY-UHFFFAOYSA-N	379.456	4.876	0	1	GJAF	
Fc1ccc(Nc2nc(Nc3ccc4[nH]cnc4c3)ncc2Br)cc1	28522947	QEBOBUZBMRVRDO-UHFFFAOYSA-N	399.227	4.742	0	1	GJAF	
COc1ccc(-c2csc(-c3cc(C(=N)N)sc3SC)n2)c(OC)c1	28771021	OUPJOWDHCXNNFZ-UHFFFAOYSA-N	391.543	4.562	0	1	GJAF	
COc1cc(OCc2ccncc2)c(C(=N)Nc2ccc(Cl)cc2)cc1OC	40568499	FKTAOLIUUMFBAB-UHFFFAOYSA-N	397.862	4.769	0	1	GJAF	
CC1CCN(C(=O)c2ccc3cc(OCC[C@H]4CCCN4C)ccc3c2)CC1	43018777	BGOMQIUNKLIQLP-JOCHJYFZSA-N	380.532	4.575	0	1	GJAF	
NCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1	66097866	ZFBIQOOTKQCTMV-UHFFFAOYSA-N	395.547	4.886	0	1	GJAF	
CC(C)(C(=O)O)[C@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1	72118981	CIPZEHKIDTWFSG-NRFANRHFSA-N	386.455	4.875	0	1	GJAF	
CCn1c(-c2ccc(OC)cc2)cs/c1=N/c1ccc2oc(=O)ccc2c1	101671189	IFPWCYSSFMRNLB-QURGRASLSA-N	378.453	4.584	0	1	GJAF	
Cc1nc(-c2cc(Cc3ccccc3)no2)sc1C(=O)NCc1ccccc1	103233542	VVCCFRMGZHTIFG-UHFFFAOYSA-N	389.480	4.627	0	1	GJAF	
Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2nccnc2[nH]1)C(F)(F)F	103250821	JXOGFYZFEZZKKQ-IBGZPJMESA-N	395.400	4.609	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(F)c(F)c3[nH]2)cc1	586949578	ZHBALVOCUODIFK-UHFFFAOYSA-N	399.422	4.617	0	1	GJAF	
Cc1c(-c2nc3c(F)c(F)c(Cl)cc3[nH]2)sc2c1C(=O)N1CCC=C1N2	587030107	XZAMPVOVTGVJTR-UHFFFAOYSA-N	392.818	4.644	0	1	GJAF	
N=c1[nH]ccc2[nH]c(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc12	587054668	AOMNLQGQDSHIBH-UHFFFAOYSA-N	375.215	4.516	0	1	GJAF	
Cc1ccc2c3c(cc(CS(=O)(=O)c4ccccc4)nc13)-c1ccccc1C2=O	587101255	DXCWHBRMYOGPPN-UHFFFAOYSA-N	399.471	4.729	0	1	GJAF	
C[C@@H](c1nc2cc3c(cc2[nH]1)OCO3)n1nc(C(F)F)c(Cl)c1C(F)F	587128968	GNRIMUCHBUNKKK-YFKPBYRVSA-N	390.724	4.626	0	1	GJAF	
O=C(N[C@H](c1ccccc1)c1nc2ccc3ncccc3c2[nH]1)c1ccccc1	587222935	LUXCXEGUSVLOEW-OAQYLSRUSA-N	378.435	4.631	0	1	GJAF	
C[C@]1(C(=O)c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587329581	CWMAWUJVTOUCON-OFNKIYASSA-N	394.373	4.671	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCNc3ccc(F)cc32)[C@H]1c1ccc(F)cc1	587335967	PMGVZIPEVFPOLP-JTHBVZDNSA-N	393.389	4.740	0	1	GJAF	
CCC[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340671	UGFUWSHCYLRPBT-FYYLOGMGSA-N	377.415	4.981	0	1	GJAF	
CN(C)/C=C/[C@]1(c2cccnc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587496462	CATZFCTVXZLTCW-UFSNDUKISA-N	382.891	4.550	0	1	GJAF	
COc1cccc([C@@]2(/C=C/N(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587510136	FQHXHHKXCQQCLX-XIQMRYHBSA-N	377.484	4.510	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCc1nc(Cl)ccc12	587550850	CGACWIAMAHTLHC-DENIHFKCSA-N	393.826	4.634	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCc1cccc(Cl)c1C2	587553843	WHAOTYAFQUJDSK-NZQKXSOJSA-N	392.838	4.935	0	1	GJAF	
COc1ncc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc12	587586459	IICWAHAHBACUMY-REWPJTCUSA-N	399.402	4.652	0	1	GJAF	
CCO[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C12CCCCC2	587599211	DFXGSAFJVYOPGO-REHUZNOOSA-N	394.467	4.852	0	1	GJAF	
CC(C)(C)c1nc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cs1	587615113	VUCNYMMKMZYLKT-VQIMIIECSA-N	381.453	4.849	0	1	GJAF	
CCC(C)(C)[C@@]1(c2ccc(Cl)c(F)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962906985	RXTZFVPSQIQHQV-RXVVDRJESA-N	393.861	4.897	0	1	GJAF	
CCCCC[C@]1(CP(=O)(OC)OC)NCCc2c(OC)ccc(Cl)c21	963270882	RRJJHBKAJUVHQA-GOSISDBHSA-N	389.860	4.756	0	1	GJAF	
COc1cc(O)cc([C@@H]2c3cc(OC)ccc3CCN2Cc2ccc(F)cc2)c1	963304192	SAEBWKKQZOYQES-XMMPIXPASA-N	393.458	4.696	0	1	GJAF	
COc1ccc(CCN=c2c3c([nH]c4cc(Cl)ccc24)CCCC3)cc1OC	1772597550	RUXUXXGSLJSRTL-UHFFFAOYSA-N	396.918	4.861	0	1	GJAF	
COc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1ccc(Cl)cc1	1857539234	JFQWFJKNUWMMBF-OCJIRGAFSA-N	388.847	4.636	0	1	GJAF	
Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(F)c1F	1857650315	RVRDXQKIKDRDJS-UHFFFAOYSA-N	385.313	4.629	0	1	GJAF	
CN=c1ncc(-c2cncc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)c[nH]1	1857764300	JUDVEJXSICOCSW-SNVBAGLBSA-N	393.249	4.588	0	1	GJAF	
Cc1ccc(S(=O)(=O)N(CCCC(C)C)c2cc(Cl)ccc2CO)cc1	28823147	RFYJQDARMQPLBC-UHFFFAOYSA-N	395.952	4.772	0	1	GJAF	
COc1cccc(N2CCN([C@H](Cc3cccc(O)c3)c3ccccc3)CC2)c1	29476615	HNTFMFHNFIABTH-RUZDIDTESA-N	388.511	4.507	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)ccn1	142989227	CEMDGSJFCGBITC-UHFFFAOYSA-N	390.365	4.700	0	1	GJAF	
COc1ccccc1N1CCN(CC[C@@H](N=O)c2csc3ccccc23)CC1	169717042	QPWOVQAEXYISLR-LJQANCHMSA-N	395.528	4.930	0	1	GJAF	
CCS(=O)(=O)c1ccccc1-c1nc2ccc(OCc3ccccc3)cc2[nH]1	586922651	QVKWJQVVYHEIKC-UHFFFAOYSA-N	392.480	4.603	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H]1SCCS[C@H]1C3	586993285	JBYPMHCKTSHAHG-BTYIYWSLSA-N	377.490	4.598	0	1	GJAF	
Cc1csc(SCc2ccc(-c3nc4cc5[nH]c(O)nc5cc4[nH]3)cc2)n1	587022155	UWGYQXSSBBFWSS-UHFFFAOYSA-N	393.497	4.869	0	1	GJAF	
Cc1cc2[nH]c(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)nc2c(C)n1	587056520	NKUOEUKHDCMJTM-UHFFFAOYSA-N	399.281	4.759	0	1	GJAF	
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(OC(F)(F)F)cc2[nH]1	587080330	OXMBAFVJANRXTL-CYBMUJFWSA-N	394.784	4.839	0	1	GJAF	
Cc1ccc2c3c(cc(-c4ccc(C(=O)O)cc4O)nc13)-c1ccccc1C2=O	587102645	YYKBZDQQMGEJTP-UHFFFAOYSA-N	381.387	4.825	0	1	GJAF	
Cc1c(Br)cnc2[nH]c(C3CC(F)(c4cccc(F)c4)C3)nc12	587131289	CDQHDBKZWSHCRM-UHFFFAOYSA-N	378.220	4.910	0	1	GJAF	
O=C1CCc2cc3nc(-c4cc(F)ccc4-n4cnc5ccccc54)[nH]c3cc2N1	587157707	BLJSYFFPMZCCRE-UHFFFAOYSA-N	397.413	4.593	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCN(Cc3ccccc3)CC1(C)C)CC2=O	587480842	WOPMHUPPIKWLOR-RUZDIDTESA-N	393.527	4.981	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CC1CCCCC1)(c1ncccn1)CC2=O	587489978	NOBSGUDLCQAHQR-HSZRJFAPSA-N	380.488	4.966	0	1	GJAF	
Cc1cc(Br)cnc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587497163	KWFSTCRPJUGAAB-FQEVSTJZSA-N	386.289	4.912	0	1	GJAF	
O=C1C[C@@H](c2ccccc2OC2CCOCC2)Oc2c1ccc1c2CCCC1	587535703	NIDVKUIVMOPEPR-QHCPKHFHSA-N	378.468	4.830	0	1	GJAF	
O=C1C[C@@](CCC2OCCCO2)(c2ccccc2)Oc2c1ccc1c2CCCC1	587536021	QLDZVWHLDUWWGF-VWLOTQADSA-N	392.495	4.969	0	1	GJAF	
C[C@@]1(c2cc(F)c(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587557689	OLQZFCNUFAIEDL-NQIIRXRSSA-N	386.325	4.687	0	1	GJAF	
Cc1nccn1-c1ccccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587576481	JEJYOLBEYFLXLX-ZJSXRUAMSA-N	398.418	4.589	0	1	GJAF	
Cc1ccc2c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(O)[nH]c2c1	587586107	BDSFWLKYKAYLMU-KNQAVFIVSA-N	387.391	4.590	0	1	GJAF	
CCC[C@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607052	GZIOTTISVYQPAD-NZQKXSOJSA-N	376.408	4.755	0	1	GJAF	
CCC[C@]1(c2ccc(N)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587749000	ZKTMPMSZBBLFNL-CWTRNNRKSA-N	377.301	4.748	0	1	GJAF	
CC(C)C[C@]1(c2ccccn2)N[C@H](C)Cc2ccc(F)c(Br)c21	587767433	APECZXQHVZQAPB-BFUOFWGJSA-N	377.301	4.807	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1	587809891	VQJWFUOZPHRSRV-WLRWDXFRSA-N	394.284	4.537	0	1	GJAF	
COc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C	587810431	XFZOKNGRIDTNGU-BLVKFPJESA-N	378.285	4.703	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1cccc3cccc2c13	587825268	CHHIGBDQWOOOOO-FIKIJFGZSA-N	396.259	4.716	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cc1cccc(Cl)c1	587868010	HJYBBRYNTYKJQY-UHFFFAOYSA-N	395.768	4.509	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nc(-c2ccc(Cl)cc2)no1	587871283	SDSMRYFEQQIRQP-UHFFFAOYSA-N	384.798	4.781	0	1	GJAF	
COc1ccc2c(c1)[C@@](CC(=O)c1cccs1)(C(F)F)N(C(C)C)CC2	962092087	MHAVXZDXTCACPY-FQEVSTJZSA-N	379.472	4.757	0	1	GJAF	
COc1ccc([C@]2(c3ccc(SC)cc3)NCCc3c(C)ccnc32)cc1	963076897	TXAVOYYVSHIVFE-HSZRJFAPSA-N	376.525	4.558	0	1	GJAF	
CCCCC[C@@]1(CP(=O)(OC)OC)NCCc2c(OC)ccc(Cl)c21	963270883	RRJJHBKAJUVHQA-SFHVURJKSA-N	389.860	4.756	0	1	GJAF	
COc1ccc2[nH]cc(C[C@H](C)NCc3ccc(-c4ccc(O)cc4)o3)c2c1	1857566857	CZYILNNHLGIGSE-HNNXBMFYSA-N	376.456	4.863	0	1	GJAF	
Cc1cc(OCCCOc2ccc(-c3ccccc3)cc2)ccc1OCC(=O)O	1857650098	FHMQVNRYYFFGCI-UHFFFAOYSA-N	392.451	4.973	0	1	GJAF	
O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(C(F)(F)F)cc1	1857750527	KEWSOUQMIRVCFV-UHFFFAOYSA-N	396.840	4.754	0	1	GJAF	
O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2ccc3ccccc3c2)CC1	1911574326	PBXCPFNNNZUANE-UHFFFAOYSA-N	392.886	4.984	0	1	GJAF	
O=C(O)CCCCCCCCn1nnnc1C(c1ccccc1)c1ccccc1	13727569	GPQSWEADGWXJQE-UHFFFAOYSA-N	392.503	4.669	0	1	GJAF	
COc1ccc2c(c1)[C@@H](CCCN1CCN(c3ccccc3OC)CC1)CCC2	13740672	CCYRVZGWDNSBAQ-HXUWFJFHSA-N	394.559	4.726	0	1	GJAF	
Clc1ccc([C@]2(Cn3ccnc3)OC[C@H](c3ccccc3)O2)c(Cl)c1	28769188	VPAQNBCTASXJSU-RTBURBONSA-N	375.255	4.831	0	1	GJAF	
O=C(O)c1c(F)cc(F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccc1)[C@H]2O	29474883	QHSZIPGOPZVWKD-OYHNWAKOSA-N	396.389	4.615	0	1	GJAF	
CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cccc(OC)c2c1=O	49112572	QJLNKZPTJPQSCE-UHFFFAOYSA-N	392.238	4.687	0	1	GJAF	
C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)N(C)C3CCCCC3)c(-c3ccco3)n2)C1	82142450	CCFIBKNTJWLLAZ-IAGOWNOFSA-N	396.535	4.624	0	1	GJAF	
c1csc(CNc2ncnc3c2nc(C2CCCCC2)n3C[C@H]2CCCO2)c1	82190351	GILYZTURUUHCCF-MRXNPFEDSA-N	397.548	4.727	0	1	GJAF	
CN1[C@@H]2CC[C@@H]1CC(O)([C@@H]1c3ccccc3-c3ccc(Br)cc31)C2	101035216	QXKRLFHQZJJIMH-STXHMFSFSA-N	384.317	4.549	0	1	GJAF	
c1cnc(O[C@H]2C[C@@H](Nc3nc4ccccc4s3)C2)c(C2CCOCC2)c1	101700771	TWASZFQBSIKKST-WKILWMFISA-N	381.501	4.607	0	1	GJAF	
Cc1cnc(Nc2ccc3[nH]ncc3c2)nc1-c1ccc(OC(F)(F)F)cc1	103241216	SUXNDHDEEQFXQA-UHFFFAOYSA-N	385.349	4.971	0	1	GJAF	
COC(=O)c1ccn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2c1	113658602	FQSAGOQZJDXZJW-UHFFFAOYSA-N	397.478	4.793	0	1	GJAF	
CO[C@H](/C=C(\C)CC[C@@H](O)[C@]1(C)CCC(=O)O1)C/C(C)=C/CCc1ccoc1	139035335	FADWJOIQAFPMNE-WCCOZLKESA-N	390.520	4.747	0	1	GJAF	
[C-]#[N+]c1ccc(-c2nnc([C@@H](CO)Nc3ccc([N+]#[C-])c(Cl)c3C)o2)cc1	146609913	DXQRHUGIZBAEFH-MRXNPFEDSA-N	379.807	4.946	0	1	GJAF	
CN(c1cccc(N)c1)c1ccc2c(/C=C/c3ccc4c(c3)OCO4)n[nH]c2c1	166691577	WEUUYUKKKJZEAD-WEVVVXLNSA-N	384.439	4.812	0	1	GJAF	
CC(=O)C(C(C)=O)c1ccccc1-c1nc2ccc(Br)c(C)c2[nH]1	586882081	JMXBZBTWABJBRS-UHFFFAOYSA-N	385.261	4.562	0	1	GJAF	
Cc1cc(Br)ccc1-n1cccc1-c1nc2cc(CCO)ccc2[nH]1	586982055	ZEJIJOMHTBMBTA-UHFFFAOYSA-N	396.288	4.626	0	1	GJAF	
CC(=O)c1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1	586984470	FXPPVBYNRLEDPV-LJQANCHMSA-N	398.304	4.713	0	1	GJAF	
Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cccc(C)c3[nH]1)N2	587030618	GOIXUYMMZFLKNY-ACLQVGRQSA-N	384.530	4.998	0	1	GJAF	
C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(Cl)c(F)c(F)c4[nH]3)cc2N1	587126928	OWZAGSOAAHZTEI-ANLVUFKYSA-N	391.731	4.666	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnc(Br)cc1Cl)CC2=O	587458970	MHZRPJBHMNDVBI-OAHLLOKOSA-N	396.668	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ncccc1NC(=O)OC(C)(C)C)CC2=O	587471613	UQSCJXDNAFVEFR-SFHVURJKSA-N	398.459	4.793	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](/C=C/N(C)C)(c1ccc(Cl)s1)CC2=O	587495018	ORILAAVJYYLFIF-CTDFXDFQSA-N	391.920	4.996	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@@H]21	587518558	LDAPZKPBSQBNLP-LNZPYGSCSA-N	397.515	4.689	0	1	GJAF	
Cc1cccc2c1OCCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587606871	FJVFQLRSIZZWMN-RDPSFJRHSA-N	388.419	4.730	0	1	GJAF	
Cc1nn(-c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)c(C)c1Cl	587622157	YYZSIVIOBRPQBH-UHFFFAOYSA-N	378.661	4.571	0	1	GJAF	
CCCn1nc(C2CC2)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587764409	PMUSPCQYZZKJEI-JEOXALJRSA-N	392.316	4.696	0	1	GJAF	
Cc1cc2nc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)[nH]c2cc1C	587802111	JXTFLMTYYNJMBO-ADLMAVQZSA-N	388.284	4.705	0	1	GJAF	
COc1ccc(C[C@@H](C)c2nc3cc(Br)cc(F)c3[nH]2)cc1OC	587926763	PAWDSCSUCAQSJM-SNVBAGLBSA-N	393.256	4.828	0	1	GJAF	
COc1cccc(Cc2nc3cc(OC(C)C)c(Br)cc3[nH]2)c1	587931938	PIXLOJINXSARIS-UHFFFAOYSA-N	375.266	4.712	0	1	GJAF	
CCOC(=O)CCCCCOc1ccc2c(c1)OC[C@H](c1ccc(OC)cc1)C2	1857756338	ANJHCGLMGPLEJO-HXUWFJFHSA-N	398.499	4.916	0	1	GJAF	
COC(=O)[C@@]1(c2ccc(Cl)cc2)C[C@H]1CN1CCC(Cc2ccccc2)CC1	28635258	MSLGREMSTUKUEB-XUZZJYLKSA-N	397.946	4.725	0	1	GJAF	
CC[C@H](C)Cn1c(-c2ccoc2)nc2c(NCCc3cccc(F)c3)ncnc21	82179561	FUMCMVOBQWJXLU-HNNXBMFYSA-N	393.466	4.926	0	1	GJAF	
O=C(c1ccc2c(c1)c1ccccc1n2CCN1CCCCC1)N1CCCCC1	96938371	XDPQIRASDKKKHM-UHFFFAOYSA-N	389.543	4.907	0	1	GJAF	
Oc1c(Cl)ccc2c1[C@@H]1c3cccc[n+]3[C@@H]2CC1(c1ccoc1)c1ccoc1	100722155	XDFHJVDQPOYNBG-CTNGQTDRSA-O	390.846	4.944	0	1	GJAF	
COc1ccccc1NCn1nc(-c2ccccc2Br)oc1=S	103230765	UJSXGIGPQSYUSM-UHFFFAOYSA-N	392.278	4.713	0	1	GJAF	
COC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@H]1c1ccc(O)c(OC)c1	103238215	UPYVPZALQFQDRH-NRFANRHFSA-N	376.408	4.525	0	1	GJAF	
CC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)CC1CCCCC1	117298525	NZMDGFNYODUIMG-NUNAXRQHSA-N	384.564	4.531	0	1	GJAF	
COc1cccc(OC)c1[C@H]1C[C@@H](C)C(=O)N1Cc1ccc2nc(C)sc2c1	167054378	IIJCZPFNFWZKOO-CXAGYDPISA-N	396.512	4.732	0	1	GJAF	
O[C@H](C[C@@H]1CCCCN1)c1cc(C(F)(F)F)nc2cc(C(F)(F)F)ccc12	169333972	UFQVGCIAYUSANP-XHDPSFHLSA-N	392.343	4.838	0	1	GJAF	
O=C(Nc1cccc(Cl)c1)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1	169721970	QSPDCKYNSLAGBQ-OKILXGFUSA-N	392.842	4.935	0	1	GJAF	
C[C@H]1CCCCN1c1cccc(Nc2cc(-c3ccccc3)nn3ccnc23)n1	207336607	BUPZFBTYFGWLDU-KRWDZBQOSA-N	384.487	4.914	0	1	GJAF	
O=C(O)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)[C@H]1c1ccccc1Cl	263620536	HVRGSGUCGHDVGY-APWZRJJASA-N	392.282	4.600	0	1	GJAF	in-vitro
O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3cc(C(F)(F)F)c(Br)cc3[nH]1)C2	586883799	DRDACDATSQEBEZ-GUBZILKMSA-N	399.210	4.983	0	1	GJAF	
Brc1cc2c(cc1/C=C/c1nc3cnc4ccccc4c3[nH]1)OCO2	586998843	QCOAHZPVIHDBQP-AATRIKPKSA-N	394.228	4.773	0	1	GJAF	
Fc1c(Br)ccc2nc(-c3ncoc3CCC(F)(F)F)[nH]c12	587092197	NWQLCUZHSXZQFC-UHFFFAOYSA-N	378.123	4.614	0	1	GJAF	
CC(C)(C)c1ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2n1	587121127	TXBXVZBPTFDMOZ-UHFFFAOYSA-N	377.292	4.683	0	1	GJAF	
O=C(O)c1ccc2c(c1)CCc1c-2nc2cccc3c2c1-c1ccccc1C3=O	587206323	HZDHRMIVVUSXAV-UHFFFAOYSA-N	377.399	4.910	0	1	GJAF	
CCc1ccc2nc(-c3ccc(NC(=O)Cc4ccccc4C)cc3O)[nH]c2c1	587239915	BODLOOAHGLQCDU-UHFFFAOYSA-N	385.467	4.988	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3c(c1)CCN3C(=O)OC(C)(C)C)O2	587397935	COSMCZKPSGLRFI-FQEVSTJZSA-N	394.471	4.581	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(OC)ccc1Br)CC2=O	587455820	GPHZOWNOIZVFLH-SFHVURJKSA-N	391.261	4.822	0	1	GJAF	
Cc1ccccc1C1([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CCOCC1	587530438	BZMKSQNWWQJCCW-HSZRJFAPSA-N	376.496	4.956	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cc(Cl)c(N)cc32)N1	587702231	VZEMFZQFXXJSCK-NIVTXAMTSA-N	395.703	4.548	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(F)cc(F)c32)N1	587738372	NTXDCVSSHSTZEG-DYBLOJMWSA-N	382.223	4.590	0	1	GJAF	
CCCCO[C@@H]1C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1(C)C	587807014	BVPXQEBRXNAQAU-HGQUKEQDSA-N	384.333	4.933	0	1	GJAF	
COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)cc1C	587810900	YICFIHVFZWGTNU-NSPYISDASA-N	394.284	4.537	0	1	GJAF	
COc1ccc(CCCc2nc3ccc(Br)cc3[nH]2)cc1OC	587926147	JAVJRBLTSQVLLF-UHFFFAOYSA-N	375.266	4.518	0	1	GJAF	
COc1cccc(C2(c3nc4c(F)cnc(Br)c4[nH]3)CCCC2)c1	587931863	QCTXSGWBCRTPRB-UHFFFAOYSA-N	390.256	4.728	0	1	GJAF	
CC(C)Cc1nc(-c2nccs2)sc1C(=O)NCc1ccc(F)cc1	1772596942	VRXKZUXGVNMYHL-UHFFFAOYSA-N	375.494	4.534	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCCC	4310418	HWPLNMRDRIBSDA-NHCUHLMSSA-N	390.524	4.634	0	1	GJAF	
COC(=O)C1=C(c2ccccc2)c2ccccc2C(=O)N(C2CCCCC2)C=C1	6482593	SJNBQJMZMKATKF-UHFFFAOYSA-N	387.479	4.964	0	1	GJAF	
CCOc1cc(Cl)ccc1OC[C@H]1CN(Cc2ccc(Cl)cc2)CCO1	13579644	FHSVCFFZCCHKTQ-GOSISDBHSA-N	396.314	4.672	0	1	GJAF	
C[C@]1(O)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2[C@H](F)[C@H]1F	28572693	OHNXDEFNJJWNIY-BIMULSAOSA-N	387.135	4.768	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	33820768	JWZBXKZZDYMDCJ-WSMXITNFSA-N	390.564	4.686	0	1	GJAF	
CCOC(=O)c1ncc2c(c1COC)-c1cc(OCc3ccccc3)ccc1C2	40846876	ULICUHWGLBSFJL-UHFFFAOYSA-N	389.451	4.555	0	1	GJAF	
CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)ncc2Cl)n[nH]1	40863259	KLLMEVGIAMABTF-NSHDSACASA-N	390.850	4.696	0	1	GJAF	
CC(=O)c1ccc(N2CCC(CC(=O)Nc3nc4cc(C)ccc4o3)CC2)cc1	66111597	INZAXYMJTOPRJJ-UHFFFAOYSA-N	391.471	4.584	0	1	GJAF	
Cc1ccnc(C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1	95562094	PEJCGJUJBCLDFV-UHFFFAOYSA-N	393.447	4.572	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CCN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	169714070	GJWVJXXIWGNCCC-XDNOQFIWSA-N	386.580	4.518	0	1	GJAF	
CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3cc(Cl)ccc23)CC1	204953822	BUFXSUQUZPTETQ-UHFFFAOYSA-N	387.955	4.653	0	1	GJAF	
COc1cc(C(=O)NCc2cccc(-c3ccccc3)c2)ccc1-c1cn[nH]c1	221706279	MIPUTTHAQOSIMZ-UHFFFAOYSA-N	383.451	4.682	0	1	GJAF	
Cn1cc2cccc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)c2n1	586988384	QNLDWPOUFLVJEG-UHFFFAOYSA-N	377.403	4.706	0	1	GJAF	
COc1cc(Cl)cc(C=O)c1OCc1nc2cccc(C(F)(F)F)c2[nH]1	587065631	WANIMDAKPCNUPT-UHFFFAOYSA-N	384.741	4.635	0	1	GJAF	
NC(=O)c1cccc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c12	587071171	KIBGGSMJPHIQPC-UHFFFAOYSA-N	383.238	4.698	0	1	GJAF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2c(Br)ccnc2[nH]1	587077551	WECUUDMCKCBTGY-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
O=C(CCCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)c1ccc(Cl)cn1	587082465	QDZBCUWJTRBTIP-UHFFFAOYSA-N	385.748	4.975	0	1	GJAF	
Clc1cc(Cl)c2[nH]c(C3CCN(c4nccnc4Cl)CC3)nc2c1	587085536	YMEOIEDWHBZGBY-UHFFFAOYSA-N	382.682	4.697	0	1	GJAF	
Cc1ccc(/C=C/c2nc3ccc(I)cc3[nH]2)cc1F	587146735	UOLXAVDKRTUWJP-QPJJXVBHSA-N	378.188	4.785	0	1	GJAF	
COC(=O)c1cccc2nc(-c3ccc(-c4ccc(OC)cc4F)cc3F)[nH]c12	587151702	IGXZCVADQXKTBR-UHFFFAOYSA-N	394.377	4.970	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c([C@@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)nc12	587190963	JTTUZCGXMZJVEY-MRXNPFEDSA-N	386.883	4.876	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3ccc(F)cc3C2)[C@H]1c1ccc(F)cc1	587336635	QUUBIFCPTQRIOI-LADGPHEKSA-N	392.401	4.957	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CCCc4cc(SC(F)F)ccc41)[C@@H](C2)C3=O	587424704	SNCGAWYZIKJJJS-KKSFZXQISA-N	388.435	4.989	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1cccc(N)c1)(c1ccc(C)c(C)c1)[C@@H](C2)C3=O	587433976	YJTRMRJXONISDO-OFVILXPXSA-N	385.463	4.585	0	1	GJAF	
C[C@@]1(c2cnn(C3CCCC3)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587580516	IMSZNJLLGALDEQ-OFNKIYASSA-N	390.439	4.581	0	1	GJAF	
COc1ccc2[nH]cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1	587587494	GSBXEKXLSTYBSX-REWPJTCUSA-N	387.391	4.585	0	1	GJAF	
COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1Cl	587692251	KBLDYWMLTDGINJ-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
CCCCn1nc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C	587763251	IKPDOHWFBNHZSG-ZMZPIMSZSA-N	380.305	4.517	0	1	GJAF	
Cc1cc([C@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cs1	962951597	FLMJKKSWGZKPJE-SFHVURJKSA-N	381.463	4.990	0	1	GJAF	
CC(C)n1c(/C=C2/C(=O)Nc3ccc(Br)cc32)nc2ccccc21	1772629656	HLALNYJDZUAJNA-GXDHUFHOSA-N	382.261	4.872	0	1	GJAF	
Oc1n[nH]c2c1[C@H](c1cccc(C(F)(F)F)c1)O[C@@H](CCc1ccccc1)C2	95571318	QRBDDBXSPJKSNP-LPHOPBHVSA-N	388.389	4.798	0	3	GJAF	
Cc1ccccc1C(=O)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O	790226	DYKLFFCVLKUQEN-UHFFFAOYSA-N	386.451	4.581	0	1	GJAF	
Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(C)cc2Cl)cc1	6056672	LEFYCQMSFCZPIH-UHFFFAOYSA-N	386.908	4.577	0	1	GJAF	
O=S(=O)(c1ccccc1)c1c(O)ccc2cc(-c3cccc(O)c3)ccc12	40894406	GUTMKRRZRGCGJL-UHFFFAOYSA-N	376.433	4.751	0	1	GJAF	
COc1cc(/C=C/[N+](=O)[O-])c(/C=C/c2ccc(Cl)cc2)c(OC)c1OC	72123362	YFEBQDXIEAWXOY-GOKBKIRCSA-N	375.808	4.784	0	1	GJAF	
Cc1ccc([C@H](O)c2nnc(Nc3cc(C(F)(F)F)ccc3F)s2)cc1	82078514	GWKINMIYTRKRAY-AWEZNQCLSA-N	383.370	4.830	0	1	GJAF	
COc1cc2ncnc(Nc3cc(C(F)(F)F)ccc3F)c2c(OC)c1OC	96916668	UYEOTFLVJNKLEA-UHFFFAOYSA-N	397.328	4.557	0	1	GJAF	
CCOC(=O)[C@H](c1cccc(OC)c1)C(c1ccc(O)cc1)c1ccc(O)cc1	96931870	SATIVRSRNMOTKB-HSZRJFAPSA-N	392.451	4.585	0	1	GJAF	
CCC(=O)C[C@@H]1c2cc(Cl)ccc2N=C(n2cncn2)N1c1ccc(F)cc1	103176717	HKUBUECTJGVQAY-LJQANCHMSA-N	397.841	4.537	0	1	GJAF	
Brc1cccc2c1CN1CN2Cc2c(Br)cccc21	103179948	DTBUHFJYVXUENS-UHFFFAOYSA-N	380.083	4.509	0	1	GJAF	
COc1ccc(S(=O)(=O)n2ccc3cccc(-c4ccc(F)cc4)c32)cc1	114313766	REKZQGLTUMEWRE-UHFFFAOYSA-N	381.428	4.693	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](C[C@H](F)[C@@]4(O)CC(=O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1	141041293	LXMXDKZVTUZBRS-CYTVEAKKSA-N	383.507	4.750	0	1	GJAF	
COC(=O)[C@@H]1[C@@H](c2ccc(CCCCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C	195386569	WTXUQELELLOXJS-ZYQDXHPFSA-N	391.555	4.991	0	1	GJAF	
Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2sc(-c3ccccc3)nc12	208120091	UWEWQZDPYNXLHB-UHFFFAOYSA-N	383.860	4.868	0	1	GJAF	
CN(C)CCCN(C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253637328	FMTFZYKYVZBISL-GIJJXGJZSA-N	388.640	4.562	0	1	GJAF	
Nc1c(-c2nc3cncc(Cl)c3[nH]2)sc2cc(Br)ccc12	587030614	GLAHTUAJDMYTPE-UHFFFAOYSA-N	379.670	4.838	0	1	GJAF	
C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccnc(Br)c2[nH]1	587068562	CQVCKOIDSHBGHG-VIFPVBQESA-N	378.657	4.750	0	1	GJAF	
CC(C)(C)Oc1cc(-c2nc3ccc(Br)cc3[nH]2)c(N)cc1F	587136633	TXTRXTOJVYLOLN-UHFFFAOYSA-N	378.245	4.891	0	1	GJAF	
COC(=O)[C@]1(c2ccc(Cl)cc2)CCc2nc3cccc4c3c(c2C1)CC4	587209217	KFZGQVUIJDWSOC-HSZRJFAPSA-N	377.871	4.587	0	1	GJAF	
CNc1ccccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332197	CMAIYIYHGJUVGD-GGAORHGYSA-N	377.415	4.847	0	1	GJAF	
Cc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(C)n1	587333171	BIAVDZPEHXLRJI-FYYLOGMGSA-N	377.415	4.817	0	1	GJAF	
COc1cccc([C@@]2(c3ccc(C)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1	587441806	IRGUDPCWWBZQNK-PXDATVDWSA-N	386.447	4.703	0	1	GJAF	
CCc1ccc(OCc2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)o2)cc1	587456353	UOGFGCUEFPUXJQ-NTKDMRAZSA-N	390.435	4.918	0	1	GJAF	
O=C1C[C@](c2ccc(F)cc2)(C2CCNCC2)Oc2c1ccc1c2CCCC1	587505253	IAOOUUHPXLQFQM-DEOSSOPVSA-N	379.475	4.565	0	1	GJAF	
COC(=O)CCC[C@@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3	587533615	XZNXWWDQUFEBIJ-QFIPXVFZSA-N	384.497	4.831	0	1	GJAF	
C[C@H](c1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1)N(C)C	587571490	LHHIALQHJJTIAE-SJODRWRQSA-N	389.451	4.718	0	1	GJAF	
C[C@]1(c2nccc3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589635	WGDIHEZTTWXYCU-RDPSFJRHSA-N	383.403	4.817	0	1	GJAF	
COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1S	587614942	VWRFXUHVOCVALA-SIKLNZKXSA-N	394.448	4.567	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Cl)c(N)c2)N1	587692072	JOFBAXIZCSSUJP-HUTHGQBESA-N	383.692	4.622	0	1	GJAF	
CC[C@]1(C(F)(F)C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21	587709038	HKHUXGYHIAVTAA-KRTXAFLBSA-N	390.165	4.925	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccco2)(C(F)(F)F)N1	587709059	HPGNIMHZRHQSCB-XLKFXECMSA-N	378.163	4.521	0	1	GJAF	
COc1cc(F)ccc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587728404	SBCPIQHSPRZNQE-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3cc(F)ccc32)N1	587734439	RJWIEWOHLBBNBT-WYRIXSBYSA-N	378.260	4.841	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(C(C)(C)C)s2)N1	587852372	FZGGCALOCYXZFF-RFAUZJTJSA-N	383.330	4.966	0	1	GJAF	
CC(=O)SCc1cc(O)n(CCOc2cc(C)c(Cl)cc2C(C)C)c1O	587942890	FBEYEHJLCXGZNS-UHFFFAOYSA-N	397.924	4.843	0	1	GJAF	
CC(C)COc1cc2nc(C[C@@H]3CCC(=O)[C@@H]3C)[nH]c2cc1Br	587964178	ZKCGGJANIJLHMX-NEPJUHHUSA-N	379.298	4.518	0	1	GJAF	
COc1ccc2c(c1)[C@H](c1ccc(OC)c(CN3CCCC3)c1)N(C(C)C)CC2	962088217	FKOKDTSJNVCFKC-VWLOTQADSA-N	394.559	4.656	0	1	GJAF	
CCOc1c(Cl)ccc([C@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1F	962634580	KSXNZKKQTFKVMM-ODXCJYRJSA-N	393.886	4.861	0	1	GJAF	
Cc1cc(O)ccc1[C@]1(C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962637712	PBTJSHSWSKLGTQ-ATIYNZHBSA-N	384.523	4.711	0	1	GJAF	
CN1Cc2c(-c3cccc(CC(=O)O)c3)[nH]c3nccc(c23)-c2cc(F)ccc21	1772578885	WRRRMAGKSDWTQC-UHFFFAOYSA-N	387.414	4.613	0	1	GJAF	
CCCCNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1NC(C)C	1911571050	INNWFNNKRFEHFP-UHFFFAOYSA-N	383.521	4.785	0	1	GJAF	
COc1ccc(NC(=O)[C@@]2(C)CCN2Cc2csc3ccccc23)cc1OC	61904174	KAWFAQNKQJLXIH-JOCHJYFZSA-N	396.512	4.522	0	3	GJAF	
Cc1ccccc1[C@@H](c1ccccc1)N1CCC(O)(c2ccccc2CN)CC1	28817208	YOCGHUMEFPUDSX-RUZDIDTESA-N	386.539	4.527	0	1	GJAF	
CCC(CC)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1	28823155	AYAXCBOADSEVRW-UHFFFAOYSA-N	381.925	4.525	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(NC(=O)[C@H]2CCCC[C@@H]2C)cc1C(F)(F)F	45302795	FBKXSVQEAVSDMU-KSSFIOAISA-N	398.469	4.611	0	1	GJAF	
CCOc1ccc(Nc2nc3ccc(NS(=O)(=O)C(C)(C)C)cc3o2)cc1	73313149	GGHMIQWVKJVQMA-UHFFFAOYSA-N	389.477	4.510	0	1	GJAF	
O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@H](O2)[C@H]1CSCCOc1ccccc1	100996621	ZJAWFUBPEDMNMB-IICYKRMDSA-N	390.545	4.793	0	1	GJAF	
O=C1CCCCCCCCCCCCCC/C=C2/C[C@@](CO)(CO1)OC2=O	101014034	UXTDPCDQKSOTTB-PZNLSKEWSA-N	380.525	4.609	0	1	GJAF	
Cc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)s1	148170412	RBGXXGMNBFTAKL-UHFFFAOYSA-N	395.434	4.669	0	1	GJAF	
COc1cc(Oc2c(C3CCC3)ccc(-c3cnc4[nH]ccc4n3)c2F)ncn1	224559888	DKAOENGIGSAESN-UHFFFAOYSA-N	391.406	4.622	0	1	GJAF	
CCCOc1cc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2cc1Br	586884353	HGSBGSSQZSXOHX-FRRDWIJNSA-N	389.293	4.753	0	1	GJAF	
O=C1O/C(=C\c2nc3cc(Cl)cc(Br)c3[nH]2)c2ccccc21	586906106	JIPBTRLDTKLGQI-QPEQYQDCSA-N	375.609	4.647	0	1	GJAF	
O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2cccc(OC(F)(F)F)c2[nH]1	587109355	MSVKAUCMOZOQHW-UHFFFAOYSA-N	390.239	4.846	0	1	GJAF	
Cc1cccnc1C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337771	MOIPAMXSCXUYCX-GGAORHGYSA-N	377.415	4.595	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1csc(-c4ccccc4Cl)n1)[C@@H](C2)C3=O	587453484	WSIFMAVZYSFDSM-DJJJIMSYSA-N	383.856	4.961	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccccc1OC[C@@H]1CCCO1)CC2=O	587481267	BCQBUCOXJBTINU-OYHNWAKOSA-N	382.456	4.609	0	1	GJAF	
Cc1oc2ccc(OCc3ccccc3)cc2c1-c1ccc2c(O)nc(O)nc2n1	587560121	BOSZQLZDAKIFDH-UHFFFAOYSA-N	399.406	4.737	0	1	GJAF	
Cc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C)c1O	587606362	DUFSDLVCZKJIKW-XXBNENTESA-N	376.408	4.592	0	1	GJAF	
COc1ccc(/C=C/[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587772095	NKEFNMRRARNTGL-WKELKGJPSA-N	391.284	4.589	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC	587802416	RMIKDHNAUOTVBM-WYRIXSBYSA-N	394.284	4.619	0	1	GJAF	
COc1cccc2c1CC[C@]1(C2)N[C@H](C)Cc2ccc(F)c(Br)c21	587808049	NDQHKUIKOAAUCR-MPBGBICISA-N	390.296	4.515	0	1	GJAF	
COc1ccc(/C=C/[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587809027	PJCLUJVRFOUUHS-UCJBMMMOSA-N	376.269	4.886	0	1	GJAF	
COc1cccc(C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587811608	WPNPJBUXCLKHEX-BLVKFPJESA-N	378.285	4.589	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(C)nc2ccc(C)cc12	587870383	GRBNRAVOYJLZPJ-UHFFFAOYSA-N	389.430	4.941	0	1	GJAF	
CN(Cc1ccc(CN(C)Cc2ccccc2F)nc1)Cc1ccccc1F	653837938	XIKLXUKXPZRSMS-UHFFFAOYSA-N	381.470	4.624	0	1	GJAF	
CC(C)Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2c2c1OCCO2	653861864	VLQWKBJABCENOH-UHFFFAOYSA-N	389.814	4.724	0	1	GJAF	
Oc1cccc([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1Cl	962637975	KHJDAZIAQQZDIX-NTKDMRAZSA-N	390.914	4.882	0	1	GJAF	
CC(=O)N[C@H]1CC[C@@H](Cn2c(-c3cc(C)c(O)c(C)c3)nc3ccccc32)CC1	1857609398	IFJKXFYLNHQQDT-PUZFROQSSA-N	391.515	4.721	0	1	GJAF	
CC1(C)CCC[C@]2(C)C3=C(COC3=O)C[C@H](OC(=O)C=Cc3ccccc3)[C@H]12	2356433314	GYIRVKUSWUIOGZ-SNYIIPAISA-N	380.484	4.701	0	1	GJAF	
O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1	203475168	DQWFQLQAYPQFTC-MJGOQNOKSA-N	394.906	4.661	0	3	GJAF	
CC[C@H](C)NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2	3638557	NPEQHOGNXDUQOZ-ZDUSSCGKSA-N	388.920	4.507	0	1	GJAF	
CCN1CCN(C(C)C)[C@@H]2CCn3c(c(C)c4cc(Br)ccc43)[C@@H]21	27305249	SJMMYDKOSBAHKK-UYAOXDASSA-N	390.369	4.572	0	1	GJAF	
CCN(CC)CCCNC1CCN(CC(c2ccccc2)c2ccccc2)CC1	28119512	VTJNWLXJDFPGFC-UHFFFAOYSA-N	393.619	4.604	0	1	GJAF	
CCCC[C@H](O)C1=CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@H]3C1	40718965	SUMQXEVYTGKYAA-XPGKHFPBSA-N	395.587	4.861	0	1	GJAF	
COc1ccc(CC(=O)N2CCS[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	40766960	ILPVWPVLBJBBQB-GOSISDBHSA-N	382.312	4.819	0	1	GJAF	
Cc1ccc(C(=O)NC2CCCCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1	40918207	OALMGWWMKRZIDJ-UHFFFAOYSA-N	390.527	4.864	0	1	GJAF	
O=C(Nc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(Cl)cc2)cc1	45322261	GHMLDUJWLJICQD-UHFFFAOYSA-N	376.887	4.948	0	1	GJAF	
O=C1CS[C@H](c2ccccc2)N1CCNc1ccnc2cc(Cl)ccc12	72105423	XVUUYUNCYPMVDI-HXUWFJFHSA-N	383.904	4.574	0	1	GJAF	
CCCCNC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC	95588952	AZRQUVUEZZPGNQ-CDITWBNYSA-N	395.499	4.812	0	1	GJAF	
O=C1NC(=O)/C(=C/c2ccc(Oc3cccc4c3CCCC4=O)c(Cl)c2)S1	96282289	IRIMFVOMHJJFRA-ZDLGFXPLSA-N	399.855	4.975	0	1	GJAF	
COc1ccc2c(c1)CC[C@@]1(CCCCN1CCc1ccc(F)cc1C)C2=O	207875279	XZVKULYAWNDWGJ-DEOSSOPVSA-N	381.491	4.739	0	1	GJAF	
Clc1cccc([C@H]2C[C@H](c3cccc(Br)c3)N=C3N=NNN32)c1	213614153	DKVKDCDQQZZFEI-HUUCEWRRSA-N	390.672	4.832	0	1	GJAF	
O=C(Nc1cc(C(F)(F)F)ccc1-c1ccccc1)NC1(C(=O)O)CCCC1	218428659	LZSZOARSNJNBDV-UHFFFAOYSA-N	392.377	4.891	0	1	GJAF	
Clc1cc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2cn1	586986355	WRQIPSMTSXVLTL-INIZCTEOSA-N	391.700	4.559	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3c(-n4cccc4)sc4c3[C@H](C)CCC4)nc2n1	587030253	AJTCXZFIYCQCHL-GFCCVEGCSA-N	392.484	4.704	0	1	GJAF	
Cc1nn(-c2cccc(-c3nc4cc(F)cc(C(=O)O)c4[nH]3)c2)c(C)c1Cl	587065788	XUCQGANXNFOTLL-UHFFFAOYSA-N	384.798	4.523	0	1	GJAF	
Cc1cc(F)c2[nH]c(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)nc2c1	587117699	UYWKTGGHSZUQEJ-UHFFFAOYSA-N	386.780	4.999	0	1	GJAF	
FC(F)(F)c1ccn(CCc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)n1	587119397	WUGKRXYTZJNXDL-UHFFFAOYSA-N	382.695	4.693	0	1	GJAF	
CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(S)ccc3F)nc2c1	587141478	QXGCMZNWUSJCPI-UHFFFAOYSA-N	395.253	4.597	0	1	GJAF	
N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587174862	NAAZQEPPMOLXSX-ZDUSSCGKSA-N	380.320	4.584	0	1	GJAF	
C[C@@]1(c2cccnc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331222	PVMYQMDYJBCKAB-NQIIRXRSSA-N	383.806	4.854	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Cl)cc1)([C@@H](O)c1ccccc1)O2	587377139	HDDWCOSUTIUDKY-XZOQPEGZSA-N	393.870	4.825	0	1	GJAF	
CCOC(=O)C[C@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587500865	DMFLCJAKVZPVIW-QHCPKHFHSA-N	382.431	4.518	0	1	GJAF	
Cn1cc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C=O	587512425	NTMCIFIIUQJAOT-RUZDIDTESA-N	385.463	4.625	0	1	GJAF	
C[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3	587516592	DJLIURXBQVIDOA-CMJOXMDJSA-N	385.504	4.689	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587518672	NAEPLSOXRQYBJZ-UAVUOLJFSA-N	397.515	4.689	0	1	GJAF	
O=C(O)c1ccc2c(c1)CCCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587530894	WKJBDEBDNKDPCJ-DEOSSOPVSA-N	376.452	4.851	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2cccc(F)c12	587569453	LICVAJXZYMBNIM-DENIHFKCSA-N	375.355	4.716	0	1	GJAF	
Cc1ccc2c(c1)[C@]1(CCCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587612998	XGGDFPZOVGBLPM-QPPBQGQZSA-N	388.419	4.730	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCCF)cc2)N1	587714008	DTIZFAUVRHAMKD-HXPMCKFVSA-N	396.275	4.950	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(/C=C/N2CCCCCC2)N1	587763881	AINGAKCRBVWASE-XOOXIXRUSA-N	381.333	4.727	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccccc1OC	587864177	GDQCDNYNOHUCHT-UHFFFAOYSA-N	390.361	4.665	0	1	GJAF	
CCCc1ccc([C@@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)s1	962661299	HTVSNFDDOBTKMO-DHIUTWEWSA-N	394.540	4.611	0	1	GJAF	
C[C@@H](Oc1ccc(Cc2cc(-c3cccnc3N)on2)cn1)c1ccccc1F	1857566963	IZFUJDOXUMTKFZ-CQSZACIVSA-N	390.418	4.584	0	1	GJAF	
Cc1ccc(CCCOC(=O)N(c2ccccc2)[C@H]2CN3CCC2CC3)cc1F	1857593781	QCKCTTSCZBLBGX-QHCPKHFHSA-N	396.506	4.804	0	1	GJAF	
OC[C@@H](CC1CCCCC1)NCc1nc2cccc(OCC3CCCCC3)c2[nH]1	1857617422	VXECFEYYFYIHBV-HXUWFJFHSA-N	399.579	4.943	0	1	GJAF	
CC[C@@]12C[C@H]3C[C@@](C(=O)N[C@H]4CC[C@H](N)CC4)(C1)C[C@@](c1ccccc1)(C3)C2	1911571880	DXOSZNWQJBDMCD-HQTGYPTASA-N	380.576	4.691	0	1	GJAF	
CCO[C@@H]1C[C@]2(CC[C@]3(O2)[C@H](C)C(=O)[C@H](C)[C@H]2C(C)(C)CCC[C@]23C)CO1	2356496838	PIERVVMAODGPOO-RHBNDMILSA-N	378.553	4.745	0	1	GJAF	
COc1cc(OC)c2c(-c3cccc(-c4ccc(CO)cc4)c3)cc(=O)oc2c1	13813359	LOHKJPFVBOLKSF-UHFFFAOYSA-N	388.419	4.637	0	3	GJAF	
COc1ccc(N2C(=O)c3c(c4ccccc4n3C)[C@@H]2c2cccc(OC)c2)cc1	4913138	OCDPLBBQIWEILH-QHCPKHFHSA-N	398.462	4.945	0	1	GJAF	
CC(C)CC(C/C=C1/CC[C@@](CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C	13684055	SEXDAQXIGRTJGA-CHGAGCQQSA-N	396.568	4.669	0	1	GJAF	
CCCCCC(=O)CCCCC[C@H](Cc1cc(O)cc(OC)c1)OC(C)=O	14772377	DGCGMFGUBBSAFC-OAQYLSRUSA-N	378.509	4.975	0	1	GJAF	biogenic
c1ccc(-c2c[nH]c([C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccncc4)N3)n2)cc1	26751069	MUTDMJWUAKSDSX-GMAHTHKFSA-N	391.478	4.929	0	1	GJAF	
COC(=O)[C@H]1C[C@@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@H]2N(C)C1	29481316	XZGFPVWYZKSGAV-UCNVEGJOSA-N	380.532	4.670	0	1	GJAF	
Cn1cncc1CNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1	45334566	OGOSWUDJQGIYEJ-UHFFFAOYSA-N	393.494	4.920	0	1	GJAF	
CC1(C)CCC[C@]2(C)[C@@H]3C[C@H](O)[C@]4(C)[C@@H]5C(=CC[C@@H]4[C@]3(C)CC[C@H]12)CO[C@H]5O	59779478	TVZPMYDGQOHLDW-CRJKKGGMSA-N	388.592	4.917	0	1	GJAF	
CC[C@H](C)NC(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccccc1	82133250	SCOVTKFDKXNNIO-HNNXBMFYSA-N	394.906	4.937	0	1	GJAF	
CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2cccc(C)c2)C1	82145771	AQPQICRFHQSKAP-MOPGFXCFSA-N	392.547	4.703	0	1	GJAF	
COc1ccc([C@H]2O[C@@H](c3cc(OC)c4c(c3)OCO4)[C@H](C)[C@@H]2C)cc1OC	103237804	YCVPIUIGBBJALE-WVGOSAFVSA-N	386.444	4.526	0	1	GJAF	
CC[C@H]1CC[C@H](C)N(CCCNc2c3ccccc3nc3c2c(C)nn3C)C1	169328591	DZRITIAFZYRCDC-WMZOPIPTSA-N	379.552	4.742	0	1	GJAF	
Clc1ccccc1Cc1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12	473091532	ZGYNHFQKPDQJBV-UHFFFAOYSA-N	391.906	4.595	0	1	GJAF	
Clc1ccc(-c2nc3c(I)cccc3[nH]2)nc1Cl	587083969	GAKQTUQEWNOFHG-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
CCOC(=O)CNc1ccc(-c2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)cc1	587227600	PWLWEEPEIDHUSP-UHFFFAOYSA-N	397.784	4.877	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3ccccc3OC2)[C@H]1c1ccc(F)cc1	587355075	CHJKJOGGBZOZSQ-UPVQGACJSA-N	390.410	4.654	0	1	GJAF	
CC[C@H](C)c1ccc(NC(=O)C[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1	587389166	IUSGNKNOXFPCAR-NPMXOYFQSA-N	380.488	4.843	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(C)nn(-c4ccc(C)cc4)c1Cl)[C@@H](C2)C3=O	587419882	FTOKNRMPZZSABD-HRAATJIYSA-N	394.858	4.640	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cccc(NC(=O)OC(C)(C)C)c1)[C@@H](C2)C3=O	587431501	GIWWSLCLYGGOTO-GAJHUEQPSA-N	395.455	4.705	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1ccc(C)cc1C)CC2=O	587470017	KOXVAZUJVCIXAT-HSZRJFAPSA-N	381.472	4.714	0	1	GJAF	
Cc1cc(Cl)nc(-n2cccc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1	587496919	CIWSUDKUZDPRNH-LJQANCHMSA-N	393.874	4.814	0	1	GJAF	
NC(=O)c1ccc(-c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)o2)cc1	587512493	YHNDXGNMHMGFKC-JOCHJYFZSA-N	387.435	4.631	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2ccc(F)cc2[nH]1	587566722	AGSCYOAPCUFIMK-DENIHFKCSA-N	375.355	4.716	0	1	GJAF	
CC(C)Oc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587591832	FDNSZIYTOQNRLX-REWPJTCUSA-N	376.408	4.882	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc(-c2ccccc2)nn1	587661477	PJEZAZHZPNMVIY-UHFFFAOYSA-N	394.409	4.649	0	1	GJAF	
CC(C)C[C@@]1(c2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587773491	JENRHXHPEZKEOS-YJYMSZOUSA-N	377.301	4.807	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nc3ccccc3o2)N1	587778142	KQBRSHUAUIZUOX-XTZNXHDOSA-N	375.241	4.527	0	1	GJAF	
CCc1ccc(OC)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587806171	INJVEDGMPLLOOW-WLRWDXFRSA-N	378.285	4.783	0	1	GJAF	
C[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1ccccc1Cl	653849921	WYMDRUQTDACYEF-CYBMUJFWSA-N	376.847	4.769	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1ccc(-c3ccccc3N)cc1)N(C)[C@@H](C)C2	962561556	DFWRJUUNUDRQMY-FYSMJZIKSA-N	388.511	4.919	0	1	GJAF	
COc1ccc(C[C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1	962950999	FLLHIGZNJXIMLP-HXUWFJFHSA-N	391.433	4.649	0	1	GJAF	
NC(=S)c1cccc(-c2cn(CC3(C(F)(F)F)CC3)c3cc(N)ccc23)c1	1857586912	CPDIURWVGCZMRQ-UHFFFAOYSA-N	389.446	4.867	0	1	GJAF	
CCCCC[C@H](OC(C)=O)C(=O)C[C@@H]1OCc2c(O)ccc(CC=C(C)C)c21	2356774111	QYILIAIVQHLJQC-VXKWHMMOSA-N	388.504	4.943	0	1	GJAF	
COc1cccc(/C=C2\C[C@@]3(OC(=O)c4ccc(Cl)cc4)CCCN2C3)c1	96018890	SOWXUQZPFWWVQQ-PSXBWXLBSA-N	383.875	4.785	0	3	GJAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1cccc(Cl)c1Cl	100369816	KGTDEFNGEJUMEB-OVGFGYAMSA-N	384.259	4.805	0	3	GJAF	investigational
NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)c(F)c3)CCC2)cc1	3814658	LVXZYVWYUMVRQY-UHFFFAOYSA-N	385.382	4.587	0	1	GJAF	
CN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1	22937838	RVTSEJPJOSUHFO-AZUAARDMSA-N	378.413	4.669	0	1	GJAF	
Cc1cc(C)cc(-c2c(OC[C@H]3CCCN(C)C3)c3ccc(C)cc3[nH]c2=O)c1	26641332	BEXKROPOOFFEPG-IBGZPJMESA-N	390.527	4.841	0	1	GJAF	
C[C@]12C=CC(=O)N[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3ccccc3)CC[C@@H]12	26953320	VSFAEOLUWMPHBZ-FKHIRMOZSA-N	392.543	4.539	0	1	GJAF	
C[C@H](Cc1cccc2ccc(O)cc12)NC(=O)c1ccc(OC(F)(F)F)cc1	29040753	PZFVQPWCIVVTNP-CYBMUJFWSA-N	389.373	4.805	0	1	GJAF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2C[C@H](O)[C@]2(C)[C@@H](CO)C(CO)=CC[C@H]21	29558370	SEUIOGOFKGESPD-ICFVWKSASA-N	390.608	4.553	0	1	GJAF	
CNCC[C@H](c1cc(F)cc(Cl)c1)N1C(=O)C(C)(C)c2cccc(F)c21	34986564	VLIFAHMVTGLJCP-QGZVFWFLSA-N	378.850	4.593	0	1	GJAF	
O=C(c1ncc(-c2ccccn2)o1)[C@H]1Cc2ccc(OCc3ccccc3)cc2C1	71329108	LHVSFPGUDMWCAO-FQEVSTJZSA-N	396.446	4.913	0	1	GJAF	
COc1ccccc1OCCNCCCOc1cccc2[nH]c3ccccc3c12	165665515	ZIIMCNZAFNETMV-UHFFFAOYSA-N	390.483	4.767	0	1	GJAF	
COc1ccc2nc(N[C@@H](c3ccc(O)cc3)P(=O)(OC)OC)sc2c1	205441875	SMXXEEKTXGMORR-MRXNPFEDSA-N	394.389	4.607	0	1	GJAF	
Cc1cc(Oc2ncc(Cl)c(C)c2Cl)ccc1-c1c(C)ncc(=O)n1C	261191969	ZMMBEOIWRDXTMH-UHFFFAOYSA-N	390.270	4.867	0	1	GJAF	
C1=CN2CCCCN3C=CC(=NCCCN=C1c1ccccc12)c1ccccc13	377790269	JQPOIABCQPKOIF-UHFFFAOYSA-N	382.511	4.816	0	1	GJAF	
Cc1cc(Br)c2[nH]c([C@@H]3CSCN3C(=O)OC(C)(C)C)nc2c1	587040612	PFIYVSSVKHKFBE-LBPRGKRZSA-N	398.326	4.616	0	1	GJAF	
CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(Cl)cc3[nH]2)cc1	587043656	SIQRMKUUTYZALU-KRWDZBQOSA-N	387.892	4.503	0	1	GJAF	
Cc1cc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2cc1Br	587091292	HZFKSENSIBHIEF-UHFFFAOYSA-N	386.171	4.637	0	1	GJAF	
COc1cc2nc(-c3ccccc3C(=O)c3ccc(F)cc3)[nH]c2cc1OC	587162095	CKVWAZGOSQQMCM-UHFFFAOYSA-N	376.387	4.617	0	1	GJAF	
Cc1c(Br)ccc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c12	587165284	OQNBMSHVNMBYGE-UHFFFAOYSA-N	385.240	4.685	0	1	GJAF	
N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587175128	PVAYEAPXJAEUCJ-ZDUSSCGKSA-N	380.320	4.584	0	1	GJAF	
Cc1oncc1C(=O)Nc1ccc(Cc2nc3cccc(C(C)(C)C)c3[nH]2)cc1	587245742	YUQFZDYIBABCMA-UHFFFAOYSA-N	388.471	5.000	0	1	GJAF	
COc1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587351471	MVHXMWBDWCMTHI-GMAHTHKFSA-N	378.399	4.814	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(Br)cc1Cl)O2	587377561	NMJXVRCHKQZBMJ-QGZVFWFLSA-N	380.669	4.874	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccc(OCc4cccc(F)c4)c1)[C@@H](C2)C3=O	587426253	BSEAHEOWQCFJET-GBXCKJPGSA-N	390.410	4.902	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@@H]1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587518058	ZNGCGZHBFBDSCI-XXBNENTESA-N	385.504	4.689	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C=COc1ccc(Cl)cc12	587551144	DTKIZFCAVUXUSJ-DENIHFKCSA-N	392.794	4.809	0	1	GJAF	
Cn1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21	587576753	KKQJHBRQZCWZHO-XUZZJYLKSA-N	385.419	4.761	0	1	GJAF	
COc1c(C)cc(C)cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587593272	LBPATZZQLMTGAC-RDPSFJRHSA-N	390.435	4.895	0	1	GJAF	
CC[C@@]1(c2ccc(O)cc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587612840	WXWLSRIKRBOMBZ-OFNKIYASSA-N	376.408	4.673	0	1	GJAF	
COCCCc1ccccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587791440	INGGUZGMUYREHO-RNODOKPDSA-N	392.312	4.791	0	1	GJAF	
COc1cc2c(cc1[C@@H]1N[C@@H](C)Cc3cc(Br)c(F)cc31)CCC2	587805425	DYOARJAVWYVWGR-PRWKNARSSA-N	390.296	4.709	0	1	GJAF	
Cc1oc2c(c1C)[C@@]1(CCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587831050	VOFCOBMTCOLGOE-DGIBIBHMSA-N	378.285	4.912	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ncc2ccccc2n1	587866195	XLMVCJYCTTUFDC-UHFFFAOYSA-N	384.361	4.900	0	1	GJAF	
COc1cc2c(cc1OC)[C@@](C)(Cc1ccc(F)cc1Cl)N(C)[C@@H](C)C2	962637438	WWLCCXHMJXFRKH-YEJXKQKISA-N	377.887	4.831	0	1	GJAF	
c1ccc(-c2cccc3c2[C@H](c2ccc4c(c2)CCC42OCCO2)NCC3)cc1	962672603	YPTLQTZJFWPSAD-VWLOTQADSA-N	383.491	4.735	0	1	GJAF	
Cn1c([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)nc2cc(C(F)(F)F)ccc21	963102558	KSJQXSRDUIFVOL-HNAYVOBHSA-N	389.396	4.841	0	1	GJAF	
CCOC(=O)CCCCCC[C@]1(c2ccccc2F)NCCc2ccc(O)cc21	963350737	DCUZMNSMSYLOCE-XMMPIXPASA-N	399.506	4.824	0	1	GJAF	
NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(CF)ccc23)c1	1857620557	MTGQHSQQEFOOET-UHFFFAOYSA-N	376.447	4.967	0	1	GJAF	
CC(=O)N1N=C(c2cccnc2)C[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12	1857746993	PWZRLFQPHMPZEB-QFIPXVFZSA-N	380.451	4.928	0	1	GJAF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C[C@H](OC(C)=O)C[C@H]32)C1	2356552643	XXWONWKXQSOOPO-YIKBSWRXSA-N	376.537	4.893	0	1	GJAF	
CC(=O)OCC=C(C)CC[C@@H]1C(=O)C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]12C	2356723287	CXPSVFKSRNGHCT-LCKKVJLRSA-N	392.536	4.629	0	1	GJAF	
CCN(CC)C(=O)c1cccc(-c2csc([C@](C)(O)c3ccccc3)n2)c1	61905670	OSTIMUBFFDLWHJ-JOCHJYFZSA-N	380.513	4.548	0	3	GJAF	
CC[C@H](Cc1ccc(OC)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1)C(=O)O	12358307	DKAVMYBFQXVHNS-CYBMUJFWSA-N	395.377	4.620	0	1	GJAF	
O=c1ccc(-c2ccc(Cl)cc2)cn1[C@H](CN1CCCC1)c1ccccc1	13436712	SVPZCPQRIOAHRZ-JOCHJYFZSA-N	378.903	4.854	0	1	GJAF	
COc1ccc(-c2cc([C@@H](O)[C@H]3CCCCN3)c3cc(C)cc(C)c3n2)cc1	27523665	XDZNNUSPNIMQNU-ZJSXRUAMSA-N	376.500	4.703	0	1	GJAF	
COc1ccc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc2c1	29048733	QFBAZZVCOGMWQK-UHFFFAOYSA-N	388.423	4.829	0	1	GJAF	
CCCC(C(=O)O[C@@H]1CC[C@H]2CC[C@@H]1N2C)(c1ccccc1)c1ccccc1	29472526	UDETVFPQVHXGDX-XPWALMASSA-N	377.528	4.941	0	1	GJAF	
C[C@]1(O)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2[C@@H](F)[C@@H]1F	36184815	OHNXDEFNJJWNIY-ICCXJUOJSA-N	387.135	4.768	0	1	GJAF	
COc1cc(-c2nnc(SCc3ccc(Br)cc3)o2)ccc1O	84690095	AQPFUUFCOAWULJ-UHFFFAOYSA-N	393.262	4.506	0	1	GJAF	
OC[C@H]1CCCCN1CCc1ccc(Nc2nc(-c3ccccc3)cs2)cc1	96273989	MCWJXAIHBPPNSA-OAQYLSRUSA-N	393.556	4.943	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCCC(=O)N1Cc1ccc2ccccc2n1	103258700	ADMREWYBXXZUMI-IBGZPJMESA-N	376.456	4.506	0	1	GJAF	
O=C(Nc1ccc(C(F)(F)F)c(F)c1)N1CC=C(c2ncccc2F)CC1	141074939	FCVDZVAKKHCJSG-UHFFFAOYSA-N	383.320	4.700	0	1	GJAF	
O=C1N=C2/C(=C/c3ccccc3Cl)CNC[C@H]2[C@@H](c2ccccc2Cl)N1	169730020	XUSKHAZDWKPONX-FFQUPGJUSA-N	386.282	4.502	0	1	GJAF	
C[C@H](Cc1cccnc1)c1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1	221601385	YLZBQHWHKPXHPN-OAHLLOKOSA-N	385.442	4.881	0	1	GJAF	
Clc1cccc(Nc2nc(NC3CCOCC3)nc(-c3ccccc3)n2)c1	222745437	PNZPXNFZJCWBDK-UHFFFAOYSA-N	381.867	4.527	0	1	GJAF	
O=C(O)[C@H](Nc1cc(N2CCCCC2)nc2ccccc12)c1ccc(F)cc1	299823516	DVCNBCXTTFFTCI-OAQYLSRUSA-N	379.435	4.602	0	1	GJAF	
N=c1ccn(Cc2cccc(Cn3ccc(=N)c4ccccc43)c2)c2ccccc12	378483928	JYYNWLHQMJGCSY-UHFFFAOYSA-N	390.490	4.652	0	1	GJAF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(F)cc(Br)c2[nH]1	586962002	ADPGKXPZYSRCHR-LLVKDONJSA-N	397.273	4.512	0	1	GJAF	
Cc1nn(-c2cccc(-c3nc4c(F)cnc(Cl)c4[nH]3)c2)c(C)c1Cl	587065082	KMFSNQAXXUTRHD-UHFFFAOYSA-N	376.222	4.873	0	1	GJAF	
COc1cc2nc([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2cc1Cl	587080551	QITYFOOAVCJWJG-ZDUSSCGKSA-N	375.259	4.602	0	1	GJAF	
CCOc1ccccc1[C@@](N)(c1nc2cc(Cl)cc(F)c2[nH]1)C(F)(F)F	587093290	RRCDRSUYIRJGKX-MRXNPFEDSA-N	387.764	4.519	0	1	GJAF	
Fc1c(F)c(-c2nc3ccc(Br)c(F)c3[nH]2)c(F)c(F)c1S	587134203	KICZQVJOCLRCDY-UHFFFAOYSA-N	395.150	4.977	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc4ccc(C(F)(F)F)cc4n1)[C@@H](C2)C3=O	587423601	UCLLGSBVPBYGOA-VBKZILBWSA-N	385.341	4.751	0	1	GJAF	
COc1cc2c3c(c1)O[C@](CCc1ccccc1)(C1(O)CCCCC1)[C@@H](C2)C3=O	587448580	FWFLTILQWYZUAI-CPJSRVTESA-N	392.495	4.509	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccccc1-c1cccc(C(=O)O)c1)[C@@H](C2)C3=O	587451190	PTHQRGZGJMVWMK-WMZHIEFXSA-N	386.403	4.549	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(NC(=O)OC(C)(C)C)nc1)CC2=O	587469711	JWJCCJPXFOZEIX-SFHVURJKSA-N	398.459	4.793	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(C)(C)Oc2ccc(OC)cc21	587475832	ASRXZXWERRNFFT-QHCPKHFHSA-N	382.456	4.775	0	1	GJAF	
Cc1ccc2c(c1)cc([C@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)n2C	587577125	MEUAMEDHNBYIIO-XUZZJYLKSA-N	385.419	4.895	0	1	GJAF	
CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1	587596435	OPGLYMVPKWZKMU-OFNKIYASSA-N	376.408	4.802	0	1	GJAF	
C[C@@H]1C[C@@H]1c1ncc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1	587611680	JDPWYXBBRORUNW-KOHNOGLQSA-N	379.437	4.675	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]nc1-c1ccsc1	587617886	LSKSRCRRPTZLOJ-DYESRHJHSA-N	390.420	4.547	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3cccc(F)c3n2)N1	587738810	QSUCEILRKKSGGF-GIGQVBGESA-N	389.243	4.899	0	1	GJAF	
Cc1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C)c1O	587819822	BOINBTZUCJELJF-HXPMCKFVSA-N	378.285	4.708	0	1	GJAF	
C[C@H](O)[C@@]1(C2(C)CCCCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587825227	GNIIQFTVDXLFDZ-QHRIQVFBSA-N	384.333	4.669	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc3ccccc3s2)N1	587859957	ZHQUUXGNPXNRPS-ABKXIKBNSA-N	377.282	4.822	0	1	GJAF	
COc1ccc([C@H](O)[C@H](C)c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1	587934349	CITRDUCNAGJSHF-OYHNWAKOSA-N	386.451	4.640	0	1	GJAF	
Cc1cc2c(cc1F)[C@](CC(C)(C)C(=O)O)(c1ccc(Cl)c(C)c1)NCC2	962096047	ZFWQEXRRHPLMJO-QFIPXVFZSA-N	389.898	4.986	0	1	GJAF	
Cc1cccc([C@]2(CCc3ccccc3)NCCc3ccc(C(=O)N(C)C)cc32)c1	962930182	LGWMNTKAUCTICZ-MHZLTWQESA-N	398.550	4.719	0	1	GJAF	
CCN(C(=O)c1c(-c2ccc(Cl)cc2)noc1[C@@H](C)O)C1CCCCC1	2356569527	YSCMSIXZXRNLKM-CYBMUJFWSA-N	376.884	4.843	0	1	GJAF	
CC(=O)OC[C@@H]1[C@@H]2[C@@H]3CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]21C	2356610980	DUQGTHMKPLWCMC-ZUTXPHHISA-N	390.564	4.996	0	1	GJAF	
CC(=O)OCC=C(C)CC[C@@H]1C(=O)C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]12C	2356723288	CXPSVFKSRNGHCT-RJSMDTJLSA-N	392.536	4.629	0	1	GJAF	
Cc1nc(-c2cc(C)c(OCCCc3cc(C(F)(F)F)no3)c(C)c2)no1	1535251	ZBKSFPHDEQYTBI-UHFFFAOYSA-N	381.354	4.680	0	1	GJAF	
COc1cccc(Cn2c(C)c(CN[C@@H]3CCC[C@H](C)[C@@H]3C)c(C(=O)O)c2C)c1	6806827	QWQDLPONOCBTLI-PONJGIIJSA-N	398.547	4.774	0	1	GJAF	
Cn1cc([C@H](c2ccc(F)cc2)n2ccnc2)c2cc(Br)ccc21	11687225	UAPZRTARLLMWAH-IBGZPJMESA-N	384.252	4.914	0	1	GJAF	
CCOc1cc2ncnc(Nc3cccc(-c4cncnc4)c3)c2cc1OCC	13490803	OCPACVFCWMESLD-UHFFFAOYSA-N	387.443	4.628	0	1	GJAF	
Cc1cc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)ccc1Cl	13755798	QRQGMZAVXNCVOI-UHFFFAOYSA-N	393.842	4.908	0	1	GJAF	
COc1ccc([C@@H](CCN2CCC[C@@H](C)C2)c2c(O)cc(OC)cc2OC)cc1	13829668	ZUVXUHZYQLYAOX-DYESRHJHSA-N	399.531	4.672	0	1	GJAF	
COc1ccc2c(c1)CCC=C2CCCN1CCN(c2ccccc2OC)CC1	25986342	QSSXSMKCIZLOKB-UHFFFAOYSA-N	392.543	4.636	0	1	GJAF	
CCCC[C@H]1C=Cc2c3c(c4oc(=O)cc(CCC)c4c2O1)C(=O)[C@@H](C)CO3	29133553	DJOCZEDOZMEOHG-ZFWWWQNUSA-N	382.456	4.921	0	1	GJAF	
O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1	40860188	PCKMEEZOBNUBRO-UHFFFAOYSA-N	382.485	4.768	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(c1ccccc1)[C@H]2c1ccccc1	40934423	TUCPACIKMKOCKO-FQEVSTJZSA-N	392.499	4.792	0	1	GJAF	
C[C@H](Nc1nc2cc(C(N)=O)ccc2n1CC1CCCCC1)c1ccccc1	49089286	UANORCUUVJUSGL-INIZCTEOSA-N	376.504	4.889	0	1	GJAF	
O=C1CS[C@@H](c2ccco2)N1CCCNc1ccnc2cc(Cl)ccc12	72107210	KQTJTMQSUMBUPS-IBGZPJMESA-N	387.892	4.557	0	1	GJAF	
Brc1cccc(Nc2nc3ncccc3n2Cc2ccccc2)c1	84742480	BIPHKVSMQIOPOH-UHFFFAOYSA-N	379.261	4.986	0	1	GJAF	
Cc1cccc(NC(=S)NC2C[C@H]3CCC[C@H](C2)N3CCc2ccccc2)c1	100946359	BBNHTXJYVDTECK-DHIUTWEWSA-N	393.600	4.910	0	1	GJAF	
Cc1ccccc1-c1[nH]c(C(=O)NC[C@@H]2CCCO2)cc2c3ccccc3nc1-2	102767165	WEXUTYRSGLZPOA-INIZCTEOSA-N	385.467	4.552	0	1	GJAF	
CC(=O)N(Cc1ccccc1)[C@H](C)CN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2	117292110	ZZHFMYNSZIEWOO-LZQXYRQZSA-N	392.543	4.540	0	1	GJAF	
O=C(Nc1ccc(NCCC2CCCC2)cc1)N1Cc2ccc(CO)cc2C1	166390046	CDPNITIYCYRKIQ-UHFFFAOYSA-N	379.504	4.719	0	1	GJAF	
Cn1c2ccccc2c2cc(/C=C\Oc3ncccc3-c3cncnc3)cnc21	169338557	ULGWPIBIYYLVGT-NTMALXAHSA-N	379.423	4.628	0	1	GJAF	
Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)cc1C(F)(F)F	225945147	GOMLARFYKWXBIU-UHFFFAOYSA-N	381.741	4.520	0	1	GJAF	
CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@H]3[C@@H]1[C@H]1C/C(C)=C/CC[C@](C)(OC[C@@H]2C)[C@@H]3O1	238742937	GRBBMLGQMUNLFS-JUAJQMRLSA-N	390.564	4.909	0	1	GJAF	
COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2cccc(F)c2)cc1	253870027	KKOXQJPACFVBPZ-DXAZPVEJSA-N	377.459	4.532	0	1	GJAF	
Cc1nc(Nc2nc3ccc(C4CCN(C)CC4)cc3[nH]2)cc(C2CC2)c1F	299827844	IIPSMITXEQBQSS-UHFFFAOYSA-N	379.483	4.836	0	1	GJAF	
O=C1Nc2ccccc2/C1=C\c1cc[n+](Cc2c(Cl)cccc2Cl)cc1	299833513	PGGNIPYBKWGQBH-UHFFFAOYSA-O	382.270	4.822	0	1	GJAF	
Oc1cccc(CCc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1	586896662	HPGVCQRZHFNNRV-UHFFFAOYSA-N	385.183	4.835	0	1	GJAF	
COc1cccc2c1Cc1nc3ccc(O)c4c3c(c1C2)-c1ccccc1C4=O	586990304	CJZNNRJYNFTUGW-UHFFFAOYSA-N	379.415	4.655	0	1	GJAF	
C[C@H](NC(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)c1ccccc1	587104243	PBQDNMPGECLGIM-INIZCTEOSA-N	392.458	4.866	0	1	GJAF	
O=C(COc1ccccc1-c1nc2cc(F)cc(F)c2[nH]1)Nc1ccccc1F	587154201	MGEUWBIPTTYVMV-UHFFFAOYSA-N	397.356	4.665	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCNc3ccccc32)[C@@H]1c1ccc(F)cc1	587351839	VKKCDIIPYVPNAV-ISKFKSNPSA-N	389.426	4.991	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccccc3[S@](C)=O)cc1)O2	587407619	AXQWJLBHYUDGQM-PIKZIKFNSA-N	391.492	4.688	0	1	GJAF	
O=C1C[C@]2(CCN(Cc3ccccc3)C[C@@H]2F)Oc2c1ccc1c2CCCC1	587508448	PKDUWPARXZTDLB-UPVQGACJSA-N	379.475	4.513	0	1	GJAF	
COc1ccccc1-c1nn(C)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587516733	VJWNDXMXZWVUOY-QFIPXVFZSA-N	388.467	4.681	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2cccc(F)c12	587569454	LICVAJXZYMBNIM-KNQAVFIVSA-N	375.355	4.716	0	1	GJAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@H]2N=O	587574499	XBLLPPMISYPULN-LADCGHBOSA-N	393.439	4.684	0	1	GJAF	
CCOc1ccccc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592985	BPNQIOGDSXVANE-OFNKIYASSA-N	376.408	4.668	0	1	GJAF	
CCOc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587596332	NNOAKINAKMYXFY-REWPJTCUSA-N	376.408	4.668	0	1	GJAF	
CSc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587614660	UDUKZGIQBVABQC-SIKLNZKXSA-N	378.449	4.991	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc2scnc2c1	587619591	TVTFQJIKNLGDLE-RXVVDRJESA-N	375.405	4.705	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@H](C(F)(F)F)CC2)N1	587721830	QFTSCZKXIBMESE-VPJDZLOFSA-N	378.207	4.846	0	1	GJAF	
COc1cc(C)c(CC[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1	587768521	DFZFCAWCDUGMJQ-BLLLJJGKSA-N	393.300	4.508	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H](C)n1cc(C)cn1	587860236	OXQRMCYYOWSRCA-GFCCVEGCSA-N	393.274	4.662	0	1	GJAF	
Cc1ccc(-c2nc3c(c(OCCCN4CCC(C)CC4)n2)CCCC3)cc1	653721757	OBCSZQXRDFCBEX-UHFFFAOYSA-N	379.548	4.832	0	1	GJAF	
COc1ccc2c(c1OC)[C@](C)(CC(=O)c1ccccc1Cl)N(C)[C@H](C)C2	962577402	YNEFVJKZNRAVJA-PEBXRYMYSA-N	387.907	4.722	0	1	GJAF	
Cc1ccc(F)cc1[C@]1(CCC(=O)O)NCCc2c(Cl)cc(Cl)cc21	963114124	WVZQONBILQVCNQ-IBGZPJMESA-N	382.262	4.695	0	1	GJAF	
COc1cccc([C@]2(c3ccccc3)NCCc3c(OC)ccc(Cl)c32)c1	963269003	CXVKDNQFQVCAGD-QHCPKHFHSA-N	379.887	4.795	0	1	GJAF	
O=C1CCCC[C@@H]1[C@@]1(c2cccc(C(F)(F)F)c2)NCCc2ccc(O)cc21	963328489	GTSVFMRTVQDOJM-GHTZIAJQSA-N	389.417	4.560	0	1	GJAF	
COc1cc(-c2ccc3ncc4nnn([C@@H](C)c5ccc(F)cc5)c4c3c2)ccn1	1772610396	HIXJTAZDPZAQMV-AWEZNQCLSA-N	399.429	4.799	0	1	GJAF	
Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1C1=CC[C@H](O)CC1	1857613588	RSGUSLDUYFPARF-FQEVSTJZSA-N	397.478	4.593	0	1	GJAF	
CCOC(O)=C(c1nc2ccccc2[nH]1)n1c(-c2cccnc2)nc2ccccc21	1857742190	MDULOKGIFYFUAU-UHFFFAOYSA-N	397.438	4.744	0	1	GJAF	
COc1cc2cc(c1O)-c1cc(ccc1O)C[C@@H]1OC(C)(C)O[C@@H]1CCCC2	2356697174	LZZQLUDEKSNUMO-UXHICEINSA-N	384.472	4.562	0	1	GJAF	
CCCCn1nc2cc(C(=O)N(CC)c3ccc(OC)cc3)ccc2c1OCC	8628230	RIWJMCPWHUXMAU-UHFFFAOYSA-N	395.503	4.910	0	3	GJAF	
NS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)c(Cl)c2)cc1	601695	QZOXMKNWQZCVDE-UHFFFAOYSA-N	397.805	4.739	0	1	GJAF	
CCCCNc1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1	2014437	KWKXDTIMLRMRJW-UHFFFAOYSA-N	386.925	4.737	0	1	GJAF	
CCN1c2ccc(/N=C(\O)c3coc(=O)c4ccccc34)cc2[C@@H]2C=CC=C[C@@H]21	4192680	DJPQNIXTOACJAN-UWJYYQICSA-N	384.435	4.847	0	1	GJAF	
CCCCCCC1=NOC[C@@]1(C)C(=O)NCc1cccc(OC(F)(F)F)c1	4274819	FSYYBNUQEBOQCK-GOSISDBHSA-N	386.414	4.564	0	1	GJAF	
O=C(CCCN1CCC2(CCc3ccccc3C2=O)CC1)c1ccc(F)cc1	12356272	GFONORPPAQCULT-UHFFFAOYSA-N	379.475	4.700	0	1	GJAF	
COc1c(C(C)=O)c(O)c(OCc2ccc(OC(F)(F)F)cc2)c2occc12	13682385	OPKLJDCAIPSSDH-UHFFFAOYSA-N	396.317	4.827	0	1	GJAF	
CC(C)CC(C/C=C1\CC[C@@](CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C	13684063	SEXDAQXIGRTJGA-DXVBAUSNSA-N	396.568	4.669	0	1	GJAF	
CCCC[C@@H](CC)COc1c(CC)cc(Cc2cnc(N)nc2N)cc1CC	27107386	HBHZUROEKSPXNL-MRXNPFEDSA-N	384.568	4.952	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3	33820818	HXPKCTFDRSEFID-UMNDTTGPSA-N	390.564	4.542	0	1	GJAF	
N[C@@H]1CCCN(Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)C1	45301669	JKWXSUFDKQMJLL-JOCHJYFZSA-N	382.511	4.820	0	1	GJAF	
CC(=O)Nc1cccc(Oc2cc(NC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)ncn2)c1	82067342	AFKNPZJETVWIFZ-BXWFABGCSA-N	380.492	4.712	0	1	GJAF	
O=C1C[C@@H](c2nc(-c3ccc(F)cc3)no2)CN1c1ccc(Cl)c(Cl)c1	84688212	JLUVQVIPNFQNDC-LLVKDONJSA-N	392.217	4.703	0	1	GJAF	
COc1ccc(SC[C@@H](O)Cn2c3c(c4ccccc42)CCCC3)c(OC)c1	84705059	RCJAPRRZVQJSGX-INIZCTEOSA-N	397.540	4.691	0	1	GJAF	
COc1ccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1	95593086	XJPBPVLUUIORJW-UHFFFAOYSA-N	392.842	4.899	0	1	GJAF	
Clc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1	95597386	RSHFGRXPCLPLHG-UHFFFAOYSA-N	386.908	4.929	0	1	GJAF	
CCc1c(OC)c(=O)ccn1CCCCNc1ccnc2cc(Cl)ccc12	96917797	ATSAXVQUTYNXOK-UHFFFAOYSA-N	385.895	4.513	0	1	GJAF	
CN(C)c1ccc([C@H]2c3ccc(O)cc3Oc3nc4c(c(N)c32)CCCC4)cc1	103268654	UPTDWPPEPOMIMT-NRFANRHFSA-N	387.483	4.600	0	1	GJAF	
Cc1nc2cccc(-c3[nH]c4c(c3Cl)C(=O)N[C@@H]4C)c2nc1NC(C)(C)C	222402511	DUROCBBMWRCUSH-SECBINFHSA-N	383.883	4.602	0	1	GJAF	
Cc1ccc(C)c2[nH]c(CSc3nnc(C4CC4)n3Cc3ccccc3)nc12	586967164	YILXMCWASYEAOV-UHFFFAOYSA-N	389.528	4.989	0	1	GJAF	
Cc1csc(SCc2ccc(-c3nc4cc(CCO)ccc4[nH]3)cc2)n1	587021302	KOUVBVUBEPFCMW-UHFFFAOYSA-N	381.526	4.822	0	1	GJAF	
NC(=O)c1ccc2nc(CCN3c4ccccc4Sc4ccccc43)[nH]c2c1	587039978	IIXVFAIBNNJHAO-UHFFFAOYSA-N	386.480	4.507	0	1	GJAF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cncc(Br)c3[nH]2)c1	587049545	BDDIZOVSBRTYNA-UHFFFAOYSA-N	393.672	4.635	0	1	GJAF	
Cc1cc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c2cc1Br	587069994	OCFFMFMRMIIAMB-LBPRGKRZSA-N	378.701	4.572	0	1	GJAF	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(F)c(F)c(Cl)cc2[nH]1	587147462	OIHZKCDMAXKNTK-UHFFFAOYSA-N	380.732	4.840	0	1	GJAF	
Fc1ccc(-n2nnc(-c3nc4ccc(Br)cc4[nH]3)c2C2CC2)cc1	587168915	RXVQLMMDMIUECY-UHFFFAOYSA-N	398.239	4.590	0	1	GJAF	
COc1ccc(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587350382	KGQRTKJGROJDJW-ISKFKSNPSA-N	392.426	4.900	0	1	GJAF	
COc1cc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)ccc1OCCC(C)C	587402256	WJSSIPJMJZQHNJ-QHCPKHFHSA-N	383.488	4.891	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccn1)(c1cc4ccccc4o1)[C@@H](C2)C3=O	587435714	IQBGNJYSUSHVDO-BXKMTCNYSA-N	383.403	4.528	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3cccc(CO)n3)cc1)CC2=O	587483424	CNIZXLXCCDDKOM-HSZRJFAPSA-N	389.451	4.606	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc3c(c1)C(=C(C)C)NCC3)CC2=O	587488037	XLXDVJVYMFPRIT-JOCHJYFZSA-N	377.484	4.948	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1ccc(C)cc1C)CC2=O	587488414	IVRXMVZSEJAFRZ-QHCPKHFHSA-N	382.456	4.687	0	1	GJAF	
C[C@]1(c2ccnc(C(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587552457	AEABRISNLHSPLV-DYESRHJHSA-N	383.350	4.602	0	1	GJAF	
Cc1nn(C(C)(C)C)c(C)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587578675	BBVDGKCNSJHBCI-DENIHFKCSA-N	392.455	4.663	0	1	GJAF	
Cc1nc2ccccc2nc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587584824	BALNDYUDRGVOGJ-YKSBVNFPSA-N	398.418	4.521	0	1	GJAF	
Cc1ccc([C@@]2(C3CCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1	587614589	CYMDPSGGCFOKMW-NZQKXSOJSA-N	376.408	4.951	0	1	GJAF	
Oc1ccc(OCc2ccccc2)cc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3	587781918	FWICHVKJPISUCG-UHFFFAOYSA-N	396.349	4.836	0	1	GJAF	
O=C(N[C@@H](CO)Cc1ccccc1)c1coc(-c2cccc(-c3ccccc3)c2)c1	621431085	MITFHYHGTVNEJV-XMMPIXPASA-N	397.474	4.947	0	1	GJAF	
COc1ccc2c(c1)C[C@@H](C)N(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1	653738961	CPGZFHDAEOPUMA-ZUNOJEGASA-N	379.500	4.785	0	1	GJAF	
CC(C)c1cccc2c1NC(=O)[C@]21c2ccsc2CCN1Cc1ccco1	962711569	TZRKBMIRQGYSKG-QFIPXVFZSA-N	378.497	4.719	0	1	GJAF	
COc1ccc([C@@H](C)c2cc(OC)c(OC)c(OC)c2)cc1OC(F)(F)F	1857633947	TZEGCVKUWHHYKU-LLVKDONJSA-N	386.366	4.771	0	1	GJAF	
COc1ccc(C=C[C@H]2CO[C@H](C=Cc3ccc(OC)c(OC)c3)C2)cc1OC	2356621844	SBQVFYLADYSTTR-WOJBJXKFSA-N	396.483	4.853	0	1	GJAF	
Cc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)CCCc1ccccc1)CC(=O)N2	2724107	QMLBDJMQQIXVFX-AREMUKBSSA-N	398.506	4.888	0	1	GJAF	
Fc1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1	13441277	JIFIBXLKXAOALA-UHFFFAOYSA-N	379.479	4.626	0	1	GJAF	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCCN2C(=O)C(F)(F)F	26963819	KAIIHWJRRCUXFV-PKEZZEJYSA-N	387.486	4.533	0	1	GJAF	
O=C(O)c1c[nH]c2cc(OCc3ccc(Oc4ccccc4)cc3)ccc2c1=O	27705153	SDIVVNRSNGMAEE-UHFFFAOYSA-N	387.391	4.598	0	1	GJAF	
Clc1ccc(CN2CCC(Nc3n[nH]c4ccc(Cl)cc34)CC2)cc1	28529497	UVTRCIPKMUBXHV-UHFFFAOYSA-N	375.303	4.946	0	1	GJAF	
O=C(O)CCc1ccc(-c2ccc(-c3ccc(OCC(=O)O)cc3)cc2)cc1	36408397	KNJKLBLRJBJXFN-UHFFFAOYSA-N	376.408	4.501	0	1	GJAF	
CC(C)(c1ccccc1)c1nc2c(C(F)(F)F)cccc2c(C(=O)O)c1O	58582190	WRGMUHMNOMIGEO-UHFFFAOYSA-N	375.346	4.983	0	1	GJAF	
O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1	70463261	XYCMWFINXXFAFG-UHFFFAOYSA-N	378.435	4.890	0	1	GJAF	in-vitro
CC(C)CCc1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12	72111019	ASFKHVUIYNQULZ-UHFFFAOYSA-N	381.426	4.793	0	1	GJAF	
O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCc1ccccn1	72113492	WMJNQRVOAOPQGN-UHFFFAOYSA-N	390.053	4.534	0	1	GJAF	
COc1cc(C)c2[nH]c(=O)c3sccc3c2c1-c1ccc([C@@H](C)CN)cc1	149236216	BKECLKGMYTZOIX-ZDUSSCGKSA-N	378.497	4.789	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C(=O)OC(C)(C)C)CC[C@@H]4[C@@H]3CC[C@@H]12	169370254	AENAMZRBTXTPMX-OTTOILDPSA-N	389.580	4.808	0	1	GJAF	
CC(=O)Nc1cccc(Oc2cc(NC[C@@H]3CC[C@H]4C[C@H]3C4(C)C)ncn2)c1	299873720	AFKNPZJETVWIFZ-TXPKVOOTSA-N	380.492	4.712	0	1	GJAF	
CCOc1cc(/C=C\c2nc3ccc(C)nc3[nH]2)cc(Br)c1OC	586977789	IRAOEIMKVMKPOV-VURMDHGXSA-N	388.265	4.607	0	1	GJAF	
COc1cccc(-c2cc(F)cc(-c3nc4cc(F)cc(C(=O)O)c4[nH]3)c2)c1	587160448	SBPCNADUHQBAED-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
Cc1cc(F)c2[nH]c([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)nc2c1	587258396	KABUAAHJCUWRGS-SFHVURJKSA-N	376.435	4.582	0	1	GJAF	
CC[C@]1(c2ncccc2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587334944	GEWDTMCOQVPXAV-OFNKIYASSA-N	377.415	4.899	0	1	GJAF	
CCc1noc(C)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587345501	JCFJLXDSLPHNRW-RBBKRZOGSA-N	381.403	4.664	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1nc(-c4ccc(Cl)cc4)cs1)[C@@H](C2)C3=O	587448627	AIQMKCALYISEOU-IFXJQAMLSA-N	383.856	4.961	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OC(F)F)c(OC)c1)CC2=O	587466944	QWCVVTJOQXEZRH-OAQYLSRUSA-N	392.398	4.835	0	1	GJAF	
O=C1C[C@@](c2ccc(F)cc2)(C2CCNCC2)Oc2c1ccc1c2CCCC1	587505254	IAOOUUHPXLQFQM-XMMPIXPASA-N	379.475	4.565	0	1	GJAF	
O=C1C[C@]2(CCCc3[nH][nH]c(=Nc4ccccc4)c32)Oc2c1ccc1c2CCCC1	587527732	WFPJKRUCCYADDL-VWLOTQADSA-N	399.494	4.651	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12Cc1cccc(Cl)c1C2	587552245	PCEIFNRFMOPYNE-DENIHFKCSA-N	378.811	4.545	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(C(F)(F)F)n1	587555938	MSBCQYWSWLUVLX-APWZRJJASA-N	387.313	4.509	0	1	GJAF	
Cc1ccccc1-n1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1	587584033	YNNQQJUIXKOPQL-ZJSXRUAMSA-N	398.418	4.589	0	1	GJAF	
CO[C@H](c1ccccc1)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592404	GWVUYALJWQVSOO-WWPVKYPJSA-N	376.408	4.500	0	1	GJAF	
O=C(c1ccc(-c2ccc(F)cc2)s1)n1ncc2ccc(Cl)cc2c1=O	587651196	FLMJTHHEOUKJTR-UHFFFAOYSA-N	384.819	4.606	0	1	GJAF	
COc1cc(Cl)ccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587693903	FXNXKCZMIPUJJY-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(F)ccc(F)c2F)N1	587722346	YFYILBZYOTZCJI-CQLKUDPESA-N	388.202	4.803	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2-c2cncnc2)N1	587779757	VQGVTWKMNSLARY-ODXCJYRJSA-N	398.279	4.669	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2n[nH]cc2-c2ccccc2)N1	587792302	HTVMKTJDTWCEJP-WYRIXSBYSA-N	386.268	4.602	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)Cc2ccccc2)N1	587814631	VBFRMCFMKZKVEK-RNODOKPDSA-N	390.296	4.540	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cnc2ccccc2n1	587865792	JBOVFZUOPBKOFU-UHFFFAOYSA-N	384.361	4.900	0	1	GJAF	
COc1ccccc1/C=C\[C@@]1(c2ccccc2)c2ccsc2CCN1C(N)=O	962719316	ZYFOJNWJSSIYOZ-LKAWRWRFSA-N	390.508	4.651	0	1	GJAF	
Clc1ccc2nc([C@H]3c4ccsc4CCN3Cc3cccnc3)cn2c1	962998807	WCSUEDDCAOBJPJ-HXUWFJFHSA-N	380.904	4.592	0	1	GJAF	
CCCCCCc1ccc([C@@]2(c3ncco3)NCCc3ccc(O)cc32)cc1	963340438	HIBOHKSNRONUNO-XMMPIXPASA-N	376.500	4.941	0	1	GJAF	
COc1ccccc1-c1nc2ccc(-c3ccccc3)cn2c1CN1CCOCC1	1857773707	WBAQOIYSDICFDT-UHFFFAOYSA-N	399.494	4.509	0	1	GJAF	
C[C@@]1(C(=O)Nc2ccc(F)c(Cl)c2)Cc2c(-c3ccccc3)ccnc2O1	61908259	NKMVJFTUUVHIAD-NRFANRHFSA-N	382.822	4.873	0	3	GJAF	
Cc1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)N[C@H]3CC(C)C	61921315	OAPFQAPAYORRFV-NRFANRHFSA-N	397.478	4.678	0	3	GJAF	
CC1(C)OC(=O)C2=C(C[C@@H](CCc3ccccc3)O[C@@H]2c2ccc(F)cc2)O1	95567583	IRVSUOZXLIPKPU-WIYYLYMNSA-N	382.431	4.852	0	3	GJAF	
Cn1cc([C@@H](c2ccc(F)cc2)n2ccnc2)c2cc(Br)ccc21	3917252	UAPZRTARLLMWAH-LJQANCHMSA-N	384.252	4.914	0	1	GJAF	
O=C(CC[C@@H]1CCCN(Cc2ccc3cc(Cl)ccc3n2)C1)N1CCCC1	12304755	TVOCKRUYSUQBCQ-KRWDZBQOSA-N	385.939	4.503	0	1	GJAF	
Cc1csc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)n(C)c2=O)n1	13473220	JSDYTEOPJOVCPM-UHFFFAOYSA-N	377.444	4.685	0	1	GJAF	
CCOc1cc2ncnc(Nc3cccc(-c4cocn4)c3)c2cc1OCC	13490791	IOCCYZUACQGGIM-UHFFFAOYSA-N	376.416	4.826	0	1	GJAF	
COc1ccc(C2=C(OC(C)=O)c3cccn3-c3cc(OC)ccc3S2)cc1	13739865	ZOSBVECKDUGGFT-UHFFFAOYSA-N	393.464	4.989	0	1	GJAF	
COc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3cc(Cl)ccc32)cc1	13826789	MCBGUYYBZSTRGI-UHFFFAOYSA-N	386.879	4.790	0	1	GJAF	
Cc1nc2ccccc2nc1Oc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	13832523	KYHBZVXJYWGAPU-UHFFFAOYSA-N	380.411	4.578	0	1	GJAF	
CO[C@@H](c1ccc(F)cc1)C1CCN(CCCOc2ccc(F)cc2)CC1	13906019	AFQBXLFNKPLFPM-QFIPXVFZSA-N	375.459	4.833	0	1	GJAF	
Cc1sc2nc3n(c(=N)c2c1C)CC/C3=C\c1ccccc1Br	28334296	GGFXEIVWIMGGBS-ILUQACKLSA-N	386.318	4.901	0	1	GJAF	
O=C(Nc1ccc(F)cc1)Nc1ncnc2c1sc(=S)n2-c1ccccc1	45284662	LZLPCEUJTNETPI-UHFFFAOYSA-N	397.460	4.995	0	1	GJAF	
COc1cccc2c1CCC[C@H]2CCCN1CCN(C(=O)C2CCCCC2)CC1	45285542	XEPILBQRDLHXAR-FQEVSTJZSA-N	398.591	4.620	0	1	GJAF	
C[C@@H](CNC(=O)Cc1ccc2[nH]ccc2c1)c1cccc(C(=O)c2ccccc2)c1	53243697	YOKNBLITRLZCEL-SFHVURJKSA-N	396.490	4.861	0	1	GJAF	
O=c1[nH]c(SCc2ccc(Cl)cc2)nc2c1[C@@H](Cc1ccccc1)CC2	73158865	SCPZKKACZBRJQN-MRXNPFEDSA-N	382.916	4.988	0	1	GJAF	
CC(C)CN(CC(C)C)C(=O)c1cnc(N(C)CC(C)C)nc1-c1ccccc1	82133788	SXXHXZOQUGUEIK-UHFFFAOYSA-N	396.579	4.990	0	1	GJAF	
CN1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1	95921416	BECDNGLTIXKWON-UHFFFAOYSA-N	399.498	4.740	0	1	GJAF	in-vitro
CC[C@@H]1Oc2ccc(CN3CC=C(c4ccc(Cl)cc4)CC3)cc2NC1=O	96274150	WBRMGAOUQLAJQV-FQEVSTJZSA-N	382.891	4.739	0	1	GJAF	
Cc1cc(Cl)ccc1COc1ccc(Cn2nc(C)c(CC(=O)O)c2C)cc1	168948942	WSCIWOZNIZOYDY-UHFFFAOYSA-N	398.890	4.716	0	1	GJAF	
COc1cc(OC)cc(Oc2cc(NC[C@@H]3CC[C@H]4C[C@H]3C4(C)C)ncn2)c1	299876118	FCLJXJPLVQISHI-YZVOILCLSA-N	383.492	4.770	0	1	GJAF	
CC(=O)Nc1ccc(Cl)c(-c2nc3cc(Br)cc(F)c3[nH]2)c1	587049934	JQHNHUKYDYJDCX-UHFFFAOYSA-N	382.620	4.743	0	1	GJAF	
FC(F)(F)C(F)(F)c1cc2nc(CNc3ccccc3Cl)[nH]c2cn1	587062546	UYRIRQWJSOVKQN-UHFFFAOYSA-N	376.716	4.878	0	1	GJAF	
CC(C)(C)c1ccc(C(=O)c2c(CO)oc3cc(Br)cnc23)cc1	587277080	YWCJOKHWIDIAGT-UHFFFAOYSA-N	388.261	4.611	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn(C)c1Oc1cccc(Cl)c1)O2	587375995	BHIQZKZASHPCCT-GOSISDBHSA-N	397.862	4.771	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](Cc1cccc(F)c1)(c1ccc(F)cc1)[C@@H](C2)C3=O	587426229	BGQZGUYSOXYWDT-RDPSFJRHSA-N	392.401	4.859	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(NC(=O)OC(C)(C)C)cc1)[C@@H](C2)C3=O	587433338	QTHWMRLWBVNRHH-OXJNMPFZSA-N	381.428	4.531	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)c(C)n1)CC2=O	587456925	CKWAYJSFSDKYPY-QGZVFWFLSA-N	376.250	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2Oc2ccc(N)cc21	587468835	DVXFSUUSWMETMK-DEOSSOPVSA-N	387.435	4.942	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@@]2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3	587514381	OAHQGTNHDCSJSA-HSZRJFAPSA-N	385.504	4.690	0	1	GJAF	
C[C@@]1(c2c[nH]c3cc(C(=O)O)ccc23)CC(=O)c2ccc3c(c2O1)CCCC3	587523824	ICCLDHXJGHTSDI-QHCPKHFHSA-N	375.424	4.626	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1Br	587540621	PWSXZPKJTKDCPY-PXNSSMCTSA-N	397.224	4.858	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12Cc1cccc3cccc2c13	587605200	YDNVHEQZJDAPAG-RCZVLFRGSA-N	380.399	4.959	0	1	GJAF	
Cc1nc(C2CC2)sc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587612195	KWBSMMRUYURBEV-VGSWGCGISA-N	393.464	4.912	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(=O)O)cc2Cl)N1	587691968	FKLREMWJIRDHNP-PWJLMRLQSA-N	398.659	4.563	0	1	GJAF	
C[C@@H](c1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1)N(C)C	587743100	VFIGQBPAANUQJZ-MTJIALIYSA-N	391.328	4.834	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nccc3ccccc23)N1	587776370	WZNZUZSTFOHGNW-ODXCJYRJSA-N	385.280	4.934	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3CCCC(=O)[C@]3(C)CC2)N1	587817783	MZYXFTBNGRUDTO-TVNIXMEMSA-N	392.312	4.797	0	1	GJAF	
CCOc1ccc(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1	587862154	FYMKFGDHNIEQHT-UHFFFAOYSA-N	390.361	4.665	0	1	GJAF	
C[C@@H](Oc1ccc(F)cc1Cl)C(=O)n1nc2cc1Oc1ccc(F)cc1-2	587873592	IOMSGNQFCHSUEU-SECBINFHSA-N	376.746	4.695	0	1	GJAF	
COc1ccc([C@@H](c2ccccc2)c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1	587936272	KGOFNTWSGIKVPX-LJQANCHMSA-N	376.387	4.589	0	1	GJAF	
Cc1ccc(-c2ccc([C@@H]3NCCc4ccc(C(=O)N(C)C)cc43)s2)s1	962921378	HFRRXGPIDFZRKI-HXUWFJFHSA-N	382.554	4.722	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]2(c1ccccc1)[C@](C)(O)c1ccccc1	963256810	FUAAJDISNSTMCV-DNQXCXABSA-N	393.914	4.646	0	1	GJAF	
COc1ccc(Cn2ccc3cc(NS(=O)(=O)C4CCCCC4)ccc32)cc1	1857573629	NQCMWWBKVSLKMX-UHFFFAOYSA-N	398.528	4.773	0	1	GJAF	
CCCOc1ccc(-c2cn(CCN3CCCCC3)c3ccccc3c2=O)cc1	1857631782	FPYYYCVESQHNGP-UHFFFAOYSA-N	390.527	4.943	0	1	GJAF	
CCCn1cnc2c(oc3nc(-c4cccs4)cc(C(F)(F)F)c32)c1=O	1857638373	CEVGVWPSEVHXTP-UHFFFAOYSA-N	379.363	4.695	0	1	GJAF	
O=C(O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1	34803740	SHWZOKMNLUJQPA-UHFFFAOYSA-N	378.428	4.811	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(NC2CCCC2)nc1-c1ccc(F)cc1	82136243	UROWIWUEDXGXIQ-QRWLVFNGSA-N	396.510	4.946	0	1	GJAF	
CC[C@@H](C)Cn1c(-c2cccnc2)nc2c(NCc3ccccc3C)ncnc21	82180232	LKXZQOGCNWYYSF-MRXNPFEDSA-N	386.503	4.855	0	1	GJAF	
CC(C)Sc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1cccnc1	100703731	FOOHXYQVPYMUMM-HNNXBMFYSA-N	396.516	4.928	0	1	GJAF	
CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccnc2)C2=C(O)CC(C)(C)CC2=N1	103928272	TVPNLPKYQLLTKY-HXUWFJFHSA-N	388.471	4.560	0	1	GJAF	
CCC[C@@H](C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1	141872194	FDGXWFLFJLMESD-TTYHFUOFSA-N	387.545	4.516	0	1	GJAF	
O=C1CSC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc3ccccc23)=N1	169336251	UZTIDIWVXCTNLX-HXUWFJFHSA-N	389.455	4.759	0	1	GJAF	
O[C@H](COc1cccc(-c2ccc(Cl)cc2)c1)CN1CCc2ccccc2C1	219735816	HVOVBOGMASGPNS-QHCPKHFHSA-N	393.914	4.805	0	1	GJAF	
Cc1nccc2[nH]c(Cc3csc(-c4ccc(Br)s4)n3)nc12	587019328	KIKLAGKFWAEPGR-UHFFFAOYSA-N	391.319	4.805	0	1	GJAF	
C[C@@H](c1nc2c(Cl)ccnc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128656	DGTCVFCGHQIUQB-BYPYZUCNSA-N	382.148	4.946	0	1	GJAF	
C[C@@H](Oc1ccc(F)c(F)c1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1	587149347	GJJDGYCVIFHGGX-LLVKDONJSA-N	380.398	4.813	0	1	GJAF	
Cc1cc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c2cc1Cl	587163031	ZKXYDNNGXQNXBX-UHFFFAOYSA-N	376.222	4.624	0	1	GJAF	
C[C@]1(c2ccc3nc[nH]c3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587347084	OEKKSHQBDJXWQT-JTHBVZDNSA-N	388.398	4.682	0	1	GJAF	
COc1cc2c3c(c1)O[C@](Cc1ccc(F)c(F)c1)(c1ccccc1)[C@@H](C2)C3=O	587425999	JUDBLALYFZAPNU-MHECFPHRSA-N	392.401	4.859	0	1	GJAF	
C[C@@]1(c2ccc(N)c(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587505752	VLAQYPBVZWRQLE-FQEVSTJZSA-N	386.289	4.791	0	1	GJAF	
CCOC(=O)Cc1cccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1F	587505877	QPUDUOSPQXQUFX-DEOSSOPVSA-N	396.458	4.691	0	1	GJAF	
O=C1C[C@@]2(CCN(Cc3ccccc3)C[C@@H]2F)Oc2c1ccc1c2CCCC1	587508444	PKDUWPARXZTDLB-LADGPHEKSA-N	379.475	4.513	0	1	GJAF	
COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1N1CCCC1	587515521	SSYVTVOSYFFISW-QFIPXVFZSA-N	377.484	4.881	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCc1c(F)ccc(Cl)c12	587567949	GCZXSUULDFVMMY-SIKLNZKXSA-N	396.801	4.988	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c(F)cc(F)cc2F)N1	587723851	YRFJTGKFJSAKLO-QPFGOUBPSA-N	388.202	4.803	0	1	GJAF	
CC[C@]1(c2ccccc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21	587809844	VJINIHPPHIONOK-HXPMCKFVSA-N	378.285	4.785	0	1	GJAF	
CSc1ccc(C(=O)[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587841473	AZKDFFFWROSQID-QGHHPUGFSA-N	394.309	4.768	0	1	GJAF	
COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1SC	587846796	RVORXQFJGCWBKA-XTZNXHDOSA-N	396.325	4.942	0	1	GJAF	
COc1cc(O)cc(-c2cccc(-c3nc4c(Br)ccnc4[nH]3)c2)c1	587931333	HMWSOXXIOWEQHO-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
Cc1noc(C)c1-c1cc(F)cc(COc2ccc(CCC(=O)O)c(F)c2)c1	653849299	NYSYEUNCVYOPGR-UHFFFAOYSA-N	387.382	4.833	0	1	GJAF	
CCCC[C@@]1(Cc2ccccc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962970205	QZVOBGTYUKLXRU-UWJYYQICSA-N	393.861	4.845	0	1	GJAF	
CC(=O)N[C@H](C)c1ccc(CN2CCc3cc(OCCC4CC4)ccc3C2)cc1	1772589913	ZZNCZRSPIJGBEU-GOSISDBHSA-N	392.543	4.621	0	1	GJAF	
CCCOc1ccc2c(c1)CCN(Cc1ccc([C@H](C)NC(=O)C3CC3)cc1)C2	1772606356	ZFKDWIFBKLQFDI-SFHVURJKSA-N	392.543	4.621	0	1	GJAF	
O=C(NC[C@@H]1CCCO1)c1cc(-c2ccccc2)c(N2CCCCCC2)s1	15732235	BATBKLUIGLDQNT-SFHVURJKSA-N	384.545	4.704	0	1	GJAF	
Nc1nc(Nc2ccc(Cl)cc2)cc(-c2cc(Br)ccc2O)n1	26386631	MYFFHPXKSOKBKL-UHFFFAOYSA-N	391.656	4.591	0	1	GJAF	
CN(C)[C@H]1CCN(c2ccc(NC(=O)C3CCC(c4ccccc4)CC3)cc2)C1	28121002	RJEBAGFMVDKWBZ-VUNKPPBISA-N	391.559	4.739	0	1	GJAF	
COc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1	28232169	PHEWOABTBBHDEP-UHFFFAOYSA-N	397.438	4.543	0	1	GJAF	
O=C1Nc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2ccncc2)CC1	28568085	VEIMQHRZTQKUIN-DEOSSOPVSA-N	398.510	4.683	0	1	GJAF	
CS(=O)(=O)c1ccc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccccc2)cc1	103171945	VNXZPOBIDSDMPU-UHFFFAOYSA-N	390.464	4.520	0	1	GJAF	
CCc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1	103249884	QVEGFCKFALIBQV-UHFFFAOYSA-N	375.453	4.923	0	1	GJAF	
CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1	116233200	JANPZECAFMRBBL-UHFFFAOYSA-N	379.391	4.725	0	1	GJAF	
O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)C1(c2ccc3c(c2)OCO3)CC1	137111748	KLALAKLAJQYBFR-UHFFFAOYSA-N	398.871	4.863	0	1	GJAF	
Cc1nc(N[C@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2cccc(O)c2)n1	141854653	RNADMZJUPPSEGX-OAHLLOKOSA-N	385.471	4.731	0	1	GJAF	
C[C@H](c1ccccc1)c1c2c(nn1C)CCc1cnc(Nc3ccccc3)nc1-2	143032823	TYFCLWRPPHQUAY-MRXNPFEDSA-N	381.483	4.871	0	1	GJAF	
O=C(c1ccc(Oc2ncccc2N2CCCC2)cc1)c1nc2ccccc2[nH]1	148408972	WUMGXAKVADGPKJ-UHFFFAOYSA-N	384.439	4.581	0	1	GJAF	
CCOc1cccc(F)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(F)F)cc1	166926659	GBDLXRCWLRAXEF-GUYCJALGSA-N	393.405	4.936	0	1	GJAF	
NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccncc3-4)cc2)CCC1	169703885	TYKASWNTXXFCLK-UHFFFAOYSA-N	394.478	4.967	0	1	GJAF	
Cc1nc2ccc(O)c3c2c(c1CCCCCC(=O)O)-c1ccccc1C3=O	586992213	ZSHDLEWEZCAENN-UHFFFAOYSA-N	375.424	4.648	0	1	GJAF	
O=C1C[C@H](c2nc3cc(Cl)cc(Cl)c3[nH]2)CN1Cc1ccc(F)cc1F	587150307	RXVHYTCBTCDKBH-JTQLQIEISA-N	396.224	4.664	0	1	GJAF	
O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2ccc(F)cc2[nH]1	587230625	GPTYGBSZZBMDAO-UHFFFAOYSA-N	390.418	4.591	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(C)c3ccc(Br)cc13)O2	587370499	FMNHLSNBGRCQFV-GOSISDBHSA-N	385.261	4.538	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccs1)(c1oc3ccccc3c1N)O2	587411906	GDQCYXJNZXCRKZ-QFIPXVFZSA-N	390.464	4.876	0	1	GJAF	
Cc1ccc(OCc2nc3c(Br)ccc(Br)c3[nH]2)cc1	587565783	SUDMUDYJQTXZBG-UHFFFAOYSA-N	396.082	4.975	0	1	GJAF	
CCC[C@@]1(c2ncccc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587585175	BNOBBAKEHAMFJU-AUSIDOKSSA-N	375.424	4.753	0	1	GJAF	
CC[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587598487	BDZUJVMVPKUCED-REWPJTCUSA-N	376.408	4.668	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(O)cc2ccccc12	587611852	UKHIMJHVUDATRO-QPPBQGQZSA-N	384.387	4.954	0	1	GJAF	
O=C(c1cccc(Cl)c1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587656617	HLCXVBVMWCYFSU-UHFFFAOYSA-N	378.790	4.545	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(C)(C)Br)N1	587670159	IAXVRFHKQHFOMW-XLKFXECMSA-N	379.111	4.511	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncc(Cl)cc2Cl)N1	587701380	XFHYJSOHNJYUNK-UOWDBTKRSA-N	390.083	4.914	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc3cc(F)ccc3s2)N1	587729095	GDVJNZXLEGYIRR-PWJLMRLQSA-N	395.272	4.961	0	1	GJAF	
CCCCn1nc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C	587763295	JDZYWHDCKXVAPT-ZMZPIMSZSA-N	380.305	4.517	0	1	GJAF	
CC(C)c1nc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cs1	587850250	DGUTVMBWQZKICE-BTDLBPIBSA-N	383.330	4.966	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H](C)n1nccc1C	587860370	SHLDLBLAXVADKH-GFCCVEGCSA-N	393.274	4.662	0	1	GJAF	
CCCCCCOC(=O)C[C@]1(C)c2cccc(Br)c2CCN1C	963279829	JMTNSFMJPHMAAM-LJQANCHMSA-N	382.342	4.666	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@]1(C)c1ccc(Br)o1	963288841	GBJQBECUIDFNQM-OAHLLOKOSA-N	385.099	4.556	0	1	GJAF	
CCCc1[nH]nc2c1[C@@H](c1ccc(C)cc1)c1c(nc3c(c1N)CSCC3)O2	1772646660	DGYCPOBFZJZRBC-QGZVFWFLSA-N	392.528	4.723	0	1	GJAF	
O=C1Nc2ccc(Nc3ccc(F)cc3)cc2[C@@H]1Cc1ccc2c(c1)OCO2	1857603265	BNNDZMZGILUBHE-SFHVURJKSA-N	376.387	4.576	0	1	GJAF	
COc1ccc(CCC(=O)Oc2ccc(/C=C/C(=O)O)cc2CC=C(C)C)cc1	1857609932	IAGWXKGRCDLGHI-RIYZIHGNSA-N	394.467	4.840	0	1	GJAF	
CCCCOc1nc2c(C)cccc2cc1[C@@H]1CNC(=O)c2ccccc2N1	1857745926	NBNKYDLFLSATHS-FQEVSTJZSA-N	375.472	4.619	0	1	GJAF	
C[C@@H]1CCCCN1C(=S)SCc1ccc(C(=O)Nc2ccccc2N)cc1	1857773939	MHCLPLTUZGAADG-OAHLLOKOSA-N	399.585	4.914	0	1	GJAF	
CCN(CC)CCC[C@H](C)NCc1ccc(OC)c(OCc2ccccc2)c1	4239767	NIVVUGQUQZCPFQ-FQEVSTJZSA-N	384.564	4.874	0	1	GJAF	
COc1ccccc1-c1ccc(CCC(=O)Nc2ccccc2C(=O)O)cc1	35900673	ZOUGJUFRPJCLCC-UHFFFAOYSA-N	375.424	4.632	0	1	GJAF	
O=C1O[C@H](c2ccc(OCc3ccccc3)cc2)C(c2ccc(F)cc2)=C1O	40421757	CXEATRDXIYYXDX-JOCHJYFZSA-N	376.383	4.972	0	1	GJAF	
O=C(CCCCCCC1=N[C@@H](COCc2ccccc2)CO1)Nc1ccccc1	40567159	LQICYEXWKNGYDN-QFIPXVFZSA-N	394.515	4.980	0	1	GJAF	
O=C(Cc1nc(C2CCCCC2)c2ccccc2n1)NC1Cc2ccccc2C1	58633061	BIJRBDMTLHMRAS-UHFFFAOYSA-N	385.511	4.504	0	1	GJAF	
CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccccc3C)cc2)c1Cl	103296212	GQGYGSNLUXFCRY-UHFFFAOYSA-N	383.879	4.667	0	1	GJAF	
Fc1ccc(-c2csc3ncnc(N4CCC(CNC5CCC5)CC4)c23)cc1	146553150	YNPIGAQWXNCLCO-UHFFFAOYSA-N	396.535	4.856	0	1	GJAF	
c1ccc(-c2csc3[nH]nc(N4[C@H]5CC[C@H]4CC(NC4CCC4)C5)c23)cc1	147535711	DEIPAJQSSFITMG-ROUUACIJSA-N	378.545	4.933	0	1	GJAF	
CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(-c3ccc(F)cc3F)cc21	206191303	KCNZNJNURJARKL-UHFFFAOYSA-N	375.346	4.539	0	1	GJAF	
COc1cc(C(=O)O[C@H]2CC(C)=CCC/C(C)=C/[C@@H](O)[C@@H]2C(C)C)ccc1O	299844041	OLJDCWYDXLXFJK-CYTCVCLESA-N	388.504	4.636	0	1	GJAF	
O=C1Cc2nc3ccc(O)c4c3c(c2[C@H](c2ccccc2)C1)-c1ccccc1C4=O	586991856	XJQWWDZYXYMBLS-SFHVURJKSA-N	391.426	4.799	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc(-c4cnc(Cl)s4)[nH]c3c2)cc1	587022904	DPVATNBXFHKDTH-UHFFFAOYSA-N	385.832	4.919	0	1	GJAF	
Fc1cnc(Cl)c2[nH]c(COc3ccccc3C3SCCS3)nc12	587039124	CHRPJKWMGXWIHG-UHFFFAOYSA-N	381.885	4.808	0	1	GJAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Cl)cc(C)c2[nH]1	587114086	VEEDKLZIALWDRN-GOSISDBHSA-N	395.812	4.943	0	1	GJAF	
O=C(/C=C\c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)Nc1ccc(F)cc1	587167334	QIVPXLIJSJMAIF-WAYWQWQTSA-N	399.731	4.906	0	1	GJAF	
CC1(C)CC2(CC(C)(C)O1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587346758	AIPLWSCZHUBJCT-LJQANCHMSA-N	384.447	4.997	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccccn1)(c1ccc(Cl)cc1F)O2	587387045	ZDHPCBXBGROWSF-QFIPXVFZSA-N	396.849	4.868	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CSc1nc(C)cc(C)n1)(C1CC1)CC2=O	587493105	QRNCFSKBTWDMSS-JOCHJYFZSA-N	398.528	4.658	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccsc1N)CC2=O	587494430	LPMJYOOEHILBOE-JOCHJYFZSA-N	379.481	4.897	0	1	GJAF	
COc1ccc(CC[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F	587554508	KJGWPQAZGSZQOO-CTNGQTDRSA-N	394.398	4.503	0	1	GJAF	
CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(F)c1F	587555281	GFNRAENKSPMNHC-JTSKRJEESA-N	398.361	4.772	0	1	GJAF	
Cc1ccc(OCc2nc3cc(Br)c(Br)cc3[nH]2)cc1	587565818	UOCVKBXODVWKIY-UHFFFAOYSA-N	396.082	4.975	0	1	GJAF	
CC[C@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587602785	YUXSIHULEJYBNY-NFBKMPQASA-N	376.408	4.668	0	1	GJAF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccc(Cl)cc1	587621803	JKTROSUJHCAPMZ-UHFFFAOYSA-N	388.652	5.000	0	1	GJAF	
Cc1ccc(-c2ccnc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n2)o1	587661057	LWCSXSDPCOQBCE-UHFFFAOYSA-N	398.397	4.550	0	1	GJAF	
CCC[C@]1(c2ncccc2C)N[C@H](C)Cc2ccc(F)c(Br)c21	587772106	NMJOUQCZHRMDKN-YJYMSZOUSA-N	377.301	4.870	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4cc5c(cc4[nH]3)OCO5)c2C)c(OC)c1	587930956	XZTWKVFNIWUTFX-UHFFFAOYSA-N	388.423	4.951	0	1	GJAF	
O=C(Cc1ccc2c(c1)oc1ccccc12)Nc1ccc(-c2cnccn2)cn1	653687133	ZUCLMOHNSJTPAN-UHFFFAOYSA-N	380.407	4.619	0	1	GJAF	
Cc1nc(-c2ccccc2)sc1COc1ccc2c(c1)OC[C@@H]2CC(=O)O	653738931	VSNIXNDNLLSUIY-HNNXBMFYSA-N	381.453	4.648	0	1	GJAF	
CCc1ccc([C@@]2(CCC3OCCCO3)NCCc3ccc(F)c(C)c32)cc1	962086079	CEUTYXCWRHXVDO-XMMPIXPASA-N	383.507	4.629	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@H]3c1sc(Br)cc1C	963045528	GTKGEGLKAIEBBB-QGZVFWFLSA-N	389.318	4.611	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@](c1ccco1)(c1ccc(C)cc1C)NCC3	963055599	JTDIJJBYQYWJKV-RUZDIDTESA-N	384.479	4.891	0	1	GJAF	
COc1ccsc1CNCC[C@@]1(c2ccccn2)CCC2(CCCC2)OC1	1857566120	PBLQWRMJOGDCCW-NRFANRHFSA-N	386.561	4.693	0	1	GJAF	
C[C@H](C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C=O	2356404330	KKDRMOLJBBQZAY-QFBUEFHZSA-N	386.624	4.972	0	1	GJAF	
COc1cc(C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)CCCC2(C)C)ccc1O	2356557494	QPLFPJVRXCJSMX-WIYYLYMNSA-N	388.504	4.780	0	1	GJAF	
O=c1c2ccccc2nc(/C=C\c2ccccc2F)n1-c1ccc(F)cc1F	4659610	KVWWPRVBZQUYOK-XFXZXTDPSA-N	378.353	4.973	0	1	GJAF	
CC[C@H](C)NCc1c(C(=O)O)n(Cc2ccc(C)cc2)c2cc(OC)ccc12	6794563	CCPKVHBVBFYBJG-INIZCTEOSA-N	380.488	4.593	0	1	GJAF	
CC/C(=C(\c1ccccc1)c1cnn(OCCCN(C)C)c1)c1ccccc1	13478426	TZTKRZMVSXJDMG-VHXPQNKSSA-N	375.516	4.633	0	1	GJAF	
CCCCn1c(Sc2nc3cc(Cl)ccc3s2)nc2c(N)ncnc21	14974454	BZVADQBAYRTMMX-UHFFFAOYSA-N	390.925	4.623	0	1	GJAF	
CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(Cl)ccnc32)CC1	26015207	RLBDKTYGOAMAQN-UHFFFAOYSA-N	387.310	4.931	0	1	GJAF	
O=Cc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(O)cc2)cc1	28090579	LMUBSMXBFKMIFW-DNQXCXABSA-N	385.463	4.932	0	1	GJAF	
Nc1nccn2c(C3CCC3)nc(-c3ccc(O)c(OCc4ccccc4)c3)c12	28885101	ATVMHDNPWFPPTE-UHFFFAOYSA-N	386.455	4.531	0	1	GJAF	
Nc1nc(-c2ccccc2)c2c(n1)-c1cc(Cc3cnccc3Cl)ccc1C2=O	95552079	BLTKTCQOSSTUDS-UHFFFAOYSA-N	398.853	4.576	0	1	GJAF	
Cc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2nnccc2[nH]1)C(F)(F)F	103250798	ABDAGDDZOUDCKI-LJQANCHMSA-N	395.400	4.609	0	1	GJAF	
CN(C)c1cccc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204150807	QDBGWOBYKLNVIC-UHFFFAOYSA-N	398.514	4.644	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1	586883844	LYIBOYCYSPNQNR-ZOZWFDGUSA-N	389.293	4.580	0	1	GJAF	
CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cc(F)cc(F)c4[nH]3)c2C1	587031449	HDDNWUWAXGXSOV-UHFFFAOYSA-N	391.443	4.863	0	1	GJAF	
COc1cc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc(Cl)c1OCC(C)C	587045711	DLHBNYVLCWGDSU-UHFFFAOYSA-N	388.851	4.698	0	1	GJAF	
COc1cc2nc(-c3ccc(-c4ccc(Cl)cc4)nc3O)[nH]c2cc1OC	587075271	AYAKHWYFRUWBPU-UHFFFAOYSA-N	381.819	4.668	0	1	GJAF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1	587075637	KFGMJLZVDYYPFV-UHFFFAOYSA-N	392.825	4.702	0	1	GJAF	
FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2c(Cl)cncc2[nH]1	587091780	ODQGRJGEJIDYNZ-UHFFFAOYSA-N	396.678	4.633	0	1	GJAF	
CCCOc1cc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2cc1Br	587176282	JKGRNZMHIWXUCG-UHFFFAOYSA-N	389.228	4.797	0	1	GJAF	
COc1ccc(NC(C)(C)c2nc3cc(Br)c(F)cc3[nH]2)cc1	587201520	QFTVTAXBLLZQCK-UHFFFAOYSA-N	378.245	4.820	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1	587232893	CXCIEGFBPZJCDF-MWLCHTKSSA-N	385.295	4.816	0	1	GJAF	
CCOC(=O)c1ccc2[nH]c(-c3ccc(C(=O)Nc4ccccc4)cc3)nc2c1	587243860	JQUVQUQXMPVVNM-UHFFFAOYSA-N	385.423	4.659	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc(Cl)ccc1N)(c1ccccc1F)O2	587384664	HIHHRQKGHDBEHK-QFIPXVFZSA-N	396.849	4.861	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(Oc3cnccn3)c1)CC2=O	587490159	OYHHNLOEPUIIBT-FQEVSTJZSA-N	376.412	4.634	0	1	GJAF	
C[C@]1(c2ccc(-n3cncn3)cc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587506693	ODFUTGAEHBKEGN-JOCHJYFZSA-N	393.874	4.680	0	1	GJAF	
C[C@@]1(CCc2ccc3c(c2)OCCO3)CC(=O)c2ccc3c(c2O1)CCCC3	587536947	ZEZJWIGQVKFCIT-XMMPIXPASA-N	378.468	4.693	0	1	GJAF	
CCCC[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587587696	PEZLGGLXEPNVKT-NZQKXSOJSA-N	375.424	4.835	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3ccc(Cl)cc32)N1	587694591	HGLWDFGGXRSZMB-MLCYQJTMSA-N	396.687	4.802	0	1	GJAF	
CCO/C=C/[C@]1(C(F)(F)Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21	587707857	XIDCLJWBHNURNK-LFEVEYAASA-N	398.650	4.700	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(C)(C)C)nc2)N1	587773882	RVOBLTDPZTXLCB-VOJFVSQTSA-N	377.301	4.904	0	1	GJAF	
Oc1ccc(OCc2ccccc2)cc1-c1nc2ccnc(Br)c2[nH]1	587782818	QKAROFMXPROWKI-UHFFFAOYSA-N	396.244	4.672	0	1	GJAF	
COc1ccc(C)cc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587804870	CRSXCKFPJHLJNM-CWTRNNRKSA-N	378.285	4.703	0	1	GJAF	
C[C@H]1Cc2cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)ccc2O1	587834748	SIHJLJXIYSQXSR-FDMGOTLNSA-N	376.269	4.535	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C2=Cc3ccccc3OC2)N1	587836841	XWAZCNBCWWMCQN-ODXCJYRJSA-N	388.280	4.814	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4ccc(C(=O)O)cc4[nH]3)c2C)c(OC)c1	587929767	PVROHXIGSAYFSU-UHFFFAOYSA-N	388.423	4.921	0	1	GJAF	
C[C@H](Oc1ccc2ccccc2c1)c1nc2ccc(CN3CCOCC3)cc2[nH]1	587951530	NNVXDXOHPLNJLV-KRWDZBQOSA-N	387.483	4.688	0	1	GJAF	
CCCCOc1ccc([C@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1OC	963606490	HVVIHRLZLJUPHQ-IQMFZBJNSA-N	385.504	4.515	0	1	GJAF	
CC(C)c1ccc(-c2cc(CN3CCC(O)CC3)nn2-c2ccc(F)cc2)cc1	1857545507	LFDZIEBOFAKGQV-UHFFFAOYSA-N	393.506	4.759	0	1	GJAF	
CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)[nH]c(=S)nc12	1857613258	VOFGULHPSIZMEG-UHFFFAOYSA-N	376.489	4.813	0	1	GJAF	
CC=C(C)C(=O)OCc1c2c(c(OC(=O)CC)c3occ(C)c13)C=C[C@H](O)[C@@H]2C	2356402477	IBWALLJACIGVDI-YOEHRIQHSA-N	398.455	4.557	0	1	GJAF	
CC(=O)O[C@@H]1C[C@H](C)[C@]2(CC[C@](C)(CC(=O)O)O2)[C@@]2(C)CCCC(C)(C)[C@@H]12	2356410747	BZLNSRWWLIAZSP-WEWRPIBPSA-N	380.525	4.573	0	1	GJAF	
CC(=CCO)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@@H](OC(=O)CC(=O)O)CC[C@]12C	2356497156	CTDDJAPBAKTNOG-CROMWVBPSA-N	392.536	4.500	0	1	GJAF	
O=C(Nc1ccccc1)N1CCCC2(CCN(C(=O)Oc3ccccc3)CC2)C1	4238163	BERISRQFWNFRGX-UHFFFAOYSA-N	393.487	4.596	0	1	GJAF	
N=C(N)c1ccc2sc(/C=C/c3cc4cc(C(=N)N)ccc4s3)cc2c1	6567352	BTIGJFRLBZIZPM-ONEGZZNKSA-N	376.510	4.855	0	1	GJAF	
C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2sc3ccccc3c2Cl)[C@@H]1C	6587849	BAUGPNHZCJAPMM-OUCADQQQSA-N	379.909	4.652	0	1	GJAF	
COc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCC3)c(C(F)(F)F)c1	6733253	YLYUXVJVGYRALA-ICSRJNTNSA-N	388.433	4.593	0	1	GJAF	
CC[C@@H](C)N1C(=O)CS[C@H]1c1cnccc1-c1ccc(Br)cc1	28819534	GBHZHCQFJBOUSB-XIKOKIGWSA-N	391.334	4.884	0	1	GJAF	
COc1ccc(-c2cc(OC(C)=O)cc(-c3ccccc3)c2OC(C)=O)cc1	71330072	ZYRSGBMBUDIYEU-UHFFFAOYSA-N	376.408	4.880	0	1	GJAF	
Cc1ccc(OCC(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)(C)C)cc1	95604416	JDZKBFMMMQZNHW-UHFFFAOYSA-N	393.487	4.560	0	1	GJAF	
CCOc1cccc(F)c1[C@@H]1C[C@@H](C)C(=O)N1Cc1ccc(OC(F)F)cc1	166926438	GBDLXRCWLRAXEF-DYVFJYSZSA-N	393.405	4.936	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1sc3cccc(OC)c3c1Cl)NCC2	205000501	GUOZDIZGDXMGND-IBGZPJMESA-N	389.904	4.816	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=N)CC[C@]4(C)[C@@H]3CC[C@@]12C	209483419	RYXWOTWGMGJXLJ-ZRKZVVNJSA-N	387.612	4.785	0	1	GJAF	
Cc1c(Br)cc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c1C	587017372	VLGVJZNLZMLFCM-ZDUSSCGKSA-N	378.295	4.917	0	1	GJAF	
COc1cccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c12	587025568	HMLXOKCCFLEXPN-NJAFHUGGSA-N	395.528	4.708	0	1	GJAF	
Brc1ccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2n1	587033511	WJRKNOWPGWCDSU-UHFFFAOYSA-N	385.290	4.728	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3coc(-c4ccccc4Cl)n3)nc2c1	587063238	QITHZQYSKLRNBY-UHFFFAOYSA-N	388.210	4.978	0	1	GJAF	
COc1ccc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c(Cl)n1	587084023	RHORAXJPCJDTQR-UHFFFAOYSA-N	378.137	4.839	0	1	GJAF	
FC(F)(F)CSc1cc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)ccn1	587091999	QFWPAEHTNWZVTC-UHFFFAOYSA-N	378.301	4.693	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3ccc(N4CCNCC4)cc3)nc3cccc1c23	587108074	YACGMQACUAZCKM-UHFFFAOYSA-N	391.474	4.523	0	1	GJAF	
CCc1cnccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587342126	YZEMDSVNQAFQKY-GGAORHGYSA-N	377.415	4.763	0	1	GJAF	
C[C@]1(c2c[nH]c3ccncc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587345292	IQSKEBUBTCTXPT-FYYLOGMGSA-N	388.398	4.682	0	1	GJAF	
Cc1ccc(-c2nc3ccccn3c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587393685	KDIQTLUUKDBUJP-HXUWFJFHSA-N	383.451	4.907	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1ccc(OC)cc1)CC2=O	587471436	QEAJZSLSVAWSLD-JOCHJYFZSA-N	377.440	4.851	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](CCCCCCCCC(=O)OC)CC2=O	587483132	VKEDSXAMNYLYMG-INIZCTEOSA-N	376.493	4.972	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@](C)([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1	587517364	MAAKQSAKEOUGQH-AUSIDOKSSA-N	385.504	4.546	0	1	GJAF	
O=C(O)CCCOc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587521485	IBLDTGVBVDKWEI-NRFANRHFSA-N	380.440	4.516	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2cc(F)ccc2n1	587572897	XJIRZGDPSLSSDR-NZQKXSOJSA-N	387.366	4.782	0	1	GJAF	
C[C@]1(c2ccc(O)c3ncccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587585752	HOKUCWBZPHJSNS-HYBUGGRVSA-N	399.402	4.523	0	1	GJAF	
COc1ccc(CC[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587804841	CBTQQFSQYZKFSF-ZUOKHONESA-N	392.312	4.979	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3ccncc3s2)N1	587860058	ZMXGWKQZUAFOJC-XYZCENFISA-N	377.282	4.822	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1CCC(=O)OC(C)(C)C	587865758	HZIYBWGUABBBTJ-UHFFFAOYSA-N	384.398	4.699	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1CCc1c[nH]c2ccccc12	587869672	MLABFHDCHSNCSP-UHFFFAOYSA-N	386.377	4.697	0	1	GJAF	
COc1ccc(CCCc2nc3cc(Br)cc(F)c3[nH]2)cc1OC	587925919	TUBWRCRVAINRFZ-UHFFFAOYSA-N	393.256	4.657	0	1	GJAF	
O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2ccc(Nc3ccccc3)cc2)N1	963223486	AYHQTFKFLDUDCE-RPWUZVMVSA-N	395.462	4.667	0	1	GJAF	
O=C1OC[C@H](Cc2ccc(Oc3ccccc3)cc2)N1c1ccc2nc[nH]c2c1	1772627203	RRLVPMIWVOJKMM-SFHVURJKSA-N	385.423	4.923	0	1	GJAF	
c1cncc(-c2ccnc(-c3nnc(Nc4ccc(CN5CCCC5)cc4)o3)c2)c1	1772633189	IDBHYASKVJBGRL-UHFFFAOYSA-N	398.470	4.533	0	1	GJAF	
CC(C)c1ccc(-c2cc(CN3CCC[C@@H](O)C3)nn2-c2ccc(F)cc2)cc1	1857562853	QYUTUJRTUZVDAM-HSZRJFAPSA-N	393.506	4.759	0	1	GJAF	
COc1cccc(CN2C(=O)COCc3cc(-c4cccc(F)c4)ccc32)c1	205228873	RKWXFEHGDQHRNC-UHFFFAOYSA-N	377.415	4.565	0	3	GJAF	
O=C(NCc1c[nH]c2ccccc12)[C@@H]1CCCN1Cc1cccc2ccccc12	13440185	CUWTVICBYHBSOX-DEOSSOPVSA-N	383.495	4.602	0	1	GJAF	investigational
COc1cccc2c1-c1ccc3c(c1[C@H](CC(=O)N(C)C)O2)C(C)=CC(C)(C)N3	13470762	GWHOLYNFWRVFLD-IBGZPJMESA-N	392.499	4.881	0	1	GJAF	
COc1ccc([C@H]2O[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC	14641895	AGYZMBXYRZJNNA-TXMYPURDSA-N	388.460	4.511	0	1	GJAF	endogenous,in-man
CC[C@H](c1ccccc1)N(CCCCN)C(=O)CCc1c[nH]c2ccccc12	28825871	NXWKTCFEKAVPRU-HSZRJFAPSA-N	377.532	4.819	0	1	GJAF	
COc1ccc2cccc(CCNC(=O)c3ccc(OC(F)(F)F)cc3)c2c1	29040718	DVZBJEFEMOMQOZ-UHFFFAOYSA-N	389.373	4.720	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O	29466708	VGRCPALIWBYEPM-KBJZFABTSA-N	384.516	4.702	0	1	GJAF	
CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)cc1	58649810	IJZDVHFKZZYNNE-KRWDZBQOSA-N	377.669	4.800	0	1	GJAF	
CCOc1ccc(-c2nc(CNCc3ccccc3OC(F)(F)F)co2)cc1	72102125	KPEPVAOEMOEIBL-UHFFFAOYSA-N	392.377	4.929	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccn2)C2=C(O)CCCC2=N1	104007033	MFLSWPQZCCOZPJ-NRFANRHFSA-N	377.419	4.668	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)NCC[C@@]43C)C1=CC=C2c1cncc(F)c1	144222914	UABZHCUSQCFDRP-INDWIESVSA-N	378.491	4.823	0	1	GJAF	
C[C@H](CN)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4sccc4c23)cc1	165039182	JFSVNXMJSHDWJA-SNVBAGLBSA-N	384.888	4.831	0	1	GJAF	
O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccccc1S	169729735	SIEOYRNUJRGYMT-UHFFFAOYSA-N	399.479	4.823	0	1	GJAF	
O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3cc(C(F)(F)F)cc(Br)c3[nH]1)C2	586885604	NAGYAFFPFLIHGL-LPEHRKFASA-N	399.210	4.983	0	1	GJAF	
CSCC(C)(C)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	586969230	PFLJPHWLMPIASU-UHFFFAOYSA-N	383.233	4.865	0	1	GJAF	
CC(C)COc1cc2nc(-c3cnc([C@H](C)O)s3)[nH]c2cc1Br	587021983	MUSMJPSERKBBBG-VIFPVBQESA-N	396.310	4.537	0	1	GJAF	
CN(C)CCOc1ccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2c1	587032006	DZDLEWZCDYHMTK-UHFFFAOYSA-N	392.528	4.511	0	1	GJAF	
FC(F)(F)CSc1cc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccn1	587091370	JNZCVQFWLHTJIZ-UHFFFAOYSA-N	389.305	4.601	0	1	GJAF	
CN(CCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)C(=O)OC(C)(C)C	587103028	CSWYFXLMTYFAFL-UHFFFAOYSA-N	388.467	4.856	0	1	GJAF	
FC(F)(F)Sc1ccc(/C=C\c2nc3c(S)nc(S)nc3[nH]2)cc1	587122068	BIJBTHHGIGLEEQ-UTCJRWHESA-N	386.449	4.713	0	1	GJAF	
CC(=O)c1ccc(-c2cc(-c3nc4ccc([C@@H](N)N=O)cc4[nH]3)ccc2F)cc1	587139522	NDNAWZJIBHFQMF-NRFANRHFSA-N	388.402	4.962	0	1	GJAF	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2ncc(Cl)c(Cl)c2[nH]1	587147427	MKUMCVZWHHWKKA-UHFFFAOYSA-N	380.185	4.610	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(Cl)nc4[nH]3)c(F)c2)c1	587147526	RUWIUTZCKMIDER-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
CC(C)(C)c1ccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1	587150944	VUQNHVOJJNQIQB-AWEZNQCLSA-N	383.442	4.655	0	1	GJAF	
O=C(CCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)Nc1cccc(F)c1	587163653	TWZPZPXFPZTTED-UHFFFAOYSA-N	387.414	4.504	0	1	GJAF	
C[C@]1([C@@H]2CC2(Cl)Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587324970	BGNWIUUGMNGDJC-XYJFISCASA-N	381.230	4.843	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c[nH]c3c(C)cc(Br)cc13)O2	587374455	YALZNODTTJKOAJ-QGZVFWFLSA-N	385.261	4.836	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(F)cc1OC(F)F)CC2=O	587468467	XNQOGIQOWHOEGM-HXUWFJFHSA-N	380.362	4.966	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(c2ccccc2)c2ccccc21	587483876	FBWFTIRZPHCEDX-VWLOTQADSA-N	399.446	4.884	0	1	GJAF	
O=C1C[C@@H](c2ccc(O)c(OC(F)(F)F)c2)Oc2c1ccc1c2CCCC1	587501367	BMOXWGFYRNHNAC-KRWDZBQOSA-N	378.346	4.876	0	1	GJAF	
CCn1cc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1	587516678	UOZLXCXELWJIMF-VWLOTQADSA-N	386.495	4.999	0	1	GJAF	
C[C@@H]1CN(Cc2ccccc2)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587517742	UAQCGRBANATHMB-BVZFJXPGSA-N	375.512	4.811	0	1	GJAF	
C[C@]1(c2ccc(O)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587548998	YOXYYSGVOGYWLJ-WIYYLYMNSA-N	382.799	4.628	0	1	GJAF	
CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(F)c1F	587555290	GFNRAENKSPMNHC-VGSWGCGISA-N	398.361	4.772	0	1	GJAF	
Cc1cc(C)c2c(c1)OCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587606151	BTFPYCVKHODHDQ-URXFXBBRSA-N	388.419	4.649	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OC(F)F)c2)N1	587720565	TVJALNCVVRGWAS-ABKXIKBNSA-N	386.211	4.813	0	1	GJAF	
Cc1cc(C)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587770111	PDRIQNUGVMSZTI-BLVKFPJESA-N	377.301	4.706	0	1	GJAF	
Cc1[nH]c2ccc(O)cc2c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587804731	SAXQYBCLDHPJKY-ZRNGKTOUSA-N	389.268	4.707	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC	587805617	GRUPNPGLSNVGCP-JEOXALJRSA-N	394.284	4.537	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C	587807128	LMINDIGXFPNQFE-CWTRNNRKSA-N	378.285	4.837	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(c2)C[C@@H](C)O3)N1	587828859	ALVMAEOHKDWUMS-XCJKDKRRSA-N	376.269	4.535	0	1	GJAF	
Cc1ccc(-c2nnn3c2[C@@H]2c4ccccc4CCN2Cc2ccccc2-3)cc1	1857553700	GTBXLQHNABFWDW-DEOSSOPVSA-N	378.479	4.704	0	1	GJAF	
O=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1	1857607848	LFBGEWWFVHQYKC-UHFFFAOYSA-N	399.859	4.547	0	1	GJAF	
O=S(=O)(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)c1ccccc1	1857766610	GOYDBIRDUWKDGV-UHFFFAOYSA-N	393.493	4.673	0	1	GJAF	
CCOC(=O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccccc2)[nH]n1	1911579283	WVCJMZNNLMBJRX-UHFFFAOYSA-N	389.430	4.909	0	1	GJAF	
COc1cc(CCC(=O)CC(=O)CCC[C@@H](C)Cc2ccc(O)cc2)ccc1O	2356355036	RDJBNEQWJDHPKS-QGZVFWFLSA-N	398.499	4.616	0	1	GJAF	
CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cccc(F)c3)ccc21	201456287	ZYJDNHJEOHBICD-UHFFFAOYSA-N	390.414	4.749	0	3	GJAF	
OCc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F	13518686	MGYZUCIETLMBFX-UHFFFAOYSA-N	386.348	4.800	0	1	GJAF	
CC(C)(O)c1scc(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1	28007799	CFXPKVMPMGGWHX-UHFFFAOYSA-N	390.501	4.852	0	1	GJAF	
CCN(CC)CCC[C@@H](C)Nc1ccnc(COc2cccc(Cl)c2)n1	28478322	RERWLHKGYQCJGH-MRXNPFEDSA-N	376.932	4.631	0	1	GJAF	
CCn1c2ccccc2c2cc([C@H](O)c3cc(OC)c(OC)c(OC)c3)ccc21	28822215	MGKHBWGRZWVYBF-QHCPKHFHSA-N	391.467	4.922	0	1	GJAF	
COc1ccccc1C[C@H](c1ccccc1)N1CCN(C2CCCCC2)CC1	39233869	RCOWXQWWCFEICO-XMMPIXPASA-N	378.560	4.929	0	1	GJAF	
O=C1COc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2N1	82151711	NMJZIJZDIXPWLL-UHFFFAOYSA-N	393.752	4.542	0	1	GJAF	
CC(=O)Nc1ccc(NC(=O)c2cc3c(C)nn(C4CCCCC4)c3s2)cn1	114711336	IYCFJRQMBPICHX-UHFFFAOYSA-N	397.504	4.517	0	1	GJAF	
CCCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)[nH]2)cc1	147547242	QMGPAGRVCSVQLF-UHFFFAOYSA-N	396.516	4.608	0	1	GJAF	
Cc1c(-c2nc3c(Br)cc(Cl)cc3[nH]2)oc2c1[C@H](O)CCC2	586905249	IFZSPAQWRACFSV-LLVKDONJSA-N	381.657	4.917	0	1	GJAF	
Clc1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2n1	586984921	JOZMVLCXXYTMBS-OAHLLOKOSA-N	391.700	4.559	0	1	GJAF	
N[C@H](Cc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccc(Br)cc1	586998211	ZGXOHAPTOWSHSK-GFCCVEGCSA-N	385.092	4.875	0	1	GJAF	
O=C1CSc2ccc(-c3nc4cc(Br)cc(Cl)c4[nH]3)cc2N1	587042244	BOCYAWPGGBJVGD-UHFFFAOYSA-N	394.681	4.690	0	1	GJAF	
Cc1ccc2c3c(cc(-c4ccc(OCC(=O)O)cc4)nc13)-c1ccccc1C2=O	587096973	MWYVHBCLANPLMX-UHFFFAOYSA-N	395.414	4.885	0	1	GJAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc3ncccc3c2[nH]1	587111436	CSJSFHLROMCPKT-FQEVSTJZSA-N	398.388	4.530	0	1	GJAF	
Nc1ccc(-c2ccc3nc([C@@H]4C[C@H]4c4cccc(F)c4F)[nH]c3c2)cc1N	587152229	KREMFUQJRXIAEW-LSDHHAIUSA-N	376.410	4.944	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1nc3ccccc3cc1Br)O2	587377922	QKDQGFXEUSNUHF-KRWDZBQOSA-N	383.245	4.594	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(CN(CC)CC)c1)CC2=O	587471058	YIEAHHDOYKNGOT-HSZRJFAPSA-N	397.515	4.902	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OC(F)F)cc1	587556867	PBPWLKYSMIZNCR-YLJYHZDGSA-N	384.334	4.697	0	1	GJAF	
Cc1ccc2c(c1)OCCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608449	LBTJGHSGLUQKBE-QPPBQGQZSA-N	388.419	4.730	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(COc3ccc(Cl)cc3C2)N1	587695877	JRBUYYRBVRGHMI-MGNBDDOMSA-N	396.687	4.606	0	1	GJAF	
CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1F	587720599	SYJOKGQGAMQDSF-MGNBDDOMSA-N	382.248	4.750	0	1	GJAF	
CCCn1nc(C2CC2)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587763276	IUCQECHJIFJZKA-JEOXALJRSA-N	392.316	4.696	0	1	GJAF	
COc1cc(C)c(/C=C/[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cn1	587775327	ZEWBEAWXURFMPV-RNHHIQEPSA-N	391.284	4.589	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2-c2cncnc2)N1	587779755	VQGVTWKMNSLARY-FKIZINRSSA-N	398.279	4.669	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cccnc3)o2)N1	587780071	YCFVOMMBYMLMAU-WLRWDXFRSA-N	387.252	4.867	0	1	GJAF	
COc1cccc2c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c[nH]c12	587801082	DCXORMXJPKGOIK-YPMLDQLKSA-N	389.268	4.702	0	1	GJAF	
Cc1cc2c(cc1F)[C@](c1ccccc1)(c1ccc(CN3CC=CC3)cc1)NCC2	962147377	PBDGHPCFISBFBC-MHZLTWQESA-N	398.525	4.944	0	1	GJAF	
Cc1cc2c(cc1F)[C@@H](c1ccc(-c3cc(C(=O)O)ccc3Cl)o1)NCC2	962148264	SKVMHKIFHRLUAW-FQEVSTJZSA-N	385.822	4.981	0	1	GJAF	
COc1ccc2[nH]cc(C3=CCN(Cc4cc(O)nc5ccccc45)CC3)c2c1	1857562650	PQCUTSKJJPRTSW-UHFFFAOYSA-N	385.467	4.720	0	1	GJAF	
Cc1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1	7518462	FHKNYRDPAVRBFO-UHFFFAOYSA-N	379.451	4.533	0	1	GJAF	
Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Sc2ccncc2)cc1	13442545	FDHKHZIFBOZGKU-UHFFFAOYSA-N	381.505	4.908	0	1	GJAF	in-vitro
COc1ccc(C(=O)c2sc3nc(-c4cccs4)ccc3c2N)c(OC)c1	27078411	KXLFVDCPGSJVHH-UHFFFAOYSA-N	396.493	4.855	0	1	GJAF	
O=C1C[C@H](O)C[C@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2cccs2)O1	29413473	LPIRQOXRYHKRGR-HNFMAKEJSA-N	399.295	4.714	0	1	GJAF	
C/C(=C\COc1ccc2ccc(=O)oc2c1)CC/C=C(\C)[C@H]1CC(=O)C(C)(C)O1	29550859	WSFZGLMDAQAQFG-GGBPBJPNSA-N	396.483	4.981	0	1	GJAF	
CCOc1ccccc1SC[C@@H](C)CN[C@@H]1COc2ccccc2SC1	43061206	XMRMVJRDBVKZMT-DLBZAZTESA-N	389.586	4.956	0	1	GJAF	
CCCC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1	73297077	OKFUFEJJSJNOTF-UHFFFAOYSA-N	397.529	4.535	0	1	GJAF	
COCCn1c(C2CCCCC2)nc2c(NC[C@H](C)c3ccccc3)ncnc21	82188277	YMWBTHUAFRYAAJ-KRWDZBQOSA-N	393.535	4.736	0	1	GJAF	
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1	95577960	TYQNFWIJWOXJPV-NRFANRHFSA-N	398.934	4.501	0	1	GJAF	
Nc1nccn2c(C3CCC3)nc(-c3ccc(S[C@@H]4CCCCO4)cc3)c12	96168081	VCRKTMCUNTVTSD-QGZVFWFLSA-N	380.517	4.865	0	1	GJAF	
Fc1ccc(-c2ccc([C@@H]3[C@H]4CN(Cc5cccc(F)c5)C[C@@H]3N4)cc2)cc1	100106240	MOKUXQDRJMNAGW-BKFWDETESA-N	376.450	4.572	0	1	GJAF	
Cc1ccccc1NC(=O)c1cn(C)nc1Oc1cccc(C(F)(F)F)c1	103292110	VKRNHGMFXKYUBL-UHFFFAOYSA-N	375.350	4.792	0	1	GJAF	
COc1cc(N[C@@H](C(=O)c2c[nH]c3ccccc23)c2cccnc2)cc(OC)c1	205173030	STIGMNVHUKWLLK-JOCHJYFZSA-N	387.439	4.616	0	1	GJAF	
Cc1cc(C)c2[nH]ccc2c1CN1CCCC[C@H]1c1ccc(S(C)(=O)=O)cc1	223209147	KHQBQZAYKBKWTN-QFIPXVFZSA-N	396.556	4.915	0	1	GJAF	
COc1cc(OC)cc(-c2cnc3snc(NC(=O)C4CCCCC4)c3c2)c1	299820957	JKGZETWEHKMHPK-UHFFFAOYSA-N	397.500	4.894	0	1	GJAF	
CC[C@@H](Oc1ccccc1Cl)c1nc2ccc(S(=O)(=O)CC)cc2[nH]1	587061992	NDYMLKBSOPZIGP-MRXNPFEDSA-N	378.881	4.540	0	1	GJAF	
Fc1c(F)c(F)c(/C=C\c2nc3cc(Br)cnc3[nH]2)c(F)c1F	587131766	CDIUSUAIZZOJIJ-UPHRSURJSA-N	390.109	4.586	0	1	GJAF	
O=C(NCCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)OCc1ccccc1	587228602	UBSWTXYJCYBPCV-UHFFFAOYSA-N	397.784	4.704	0	1	GJAF	
C[C@]1(c2c(F)cccc2-n2ccnc2)CC(=O)c2ccc3c(c2O1)CCCC3	587502590	FJENOEBIOJCJKZ-HSZRJFAPSA-N	376.431	4.771	0	1	GJAF	
COc1ccc(-c2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)no2)cc1	587522328	DVYMHFYBIHZOOG-JOCHJYFZSA-N	375.424	4.936	0	1	GJAF	
Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n(C2CCCC2)n1	587583679	WOIDDTTXOSLMJI-NZQKXSOJSA-N	390.439	4.715	0	1	GJAF	
CC[C@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602786	YUXSIHULEJYBNY-NZQKXSOJSA-N	376.408	4.668	0	1	GJAF	
CCOc1ccccc1-c1cccc(-c2nc3c(S)nc(S)nc3[nH]2)c1	587780038	KXZVMDZIPNISKX-UHFFFAOYSA-N	380.498	4.663	0	1	GJAF	
CC(=O)c1c(C)[nH]c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587792099	OITWNAXHNHKSEU-UGZDLDLSSA-N	393.300	4.533	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCNc3ccccc32)N1	587799439	XCONWJJRTUHNDO-BUXKBTBVSA-N	375.285	4.572	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(-n2cccc2)cc1	587871625	LHSOROTWGCNBEF-UHFFFAOYSA-N	375.403	4.567	0	1	GJAF	
CCCCCc1ccc([C@]2(C3CC3)NCCc3ccc(C(=O)N(C)C)cc32)cc1	962927447	RCUUVRJCOOKKJA-AREMUKBSSA-N	390.571	4.920	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962929223	SNFPSUPJVDOWQU-GFZAGDHASA-N	381.472	4.651	0	1	GJAF	
c1ccc([C@]2([C@@H]3CCCc4ccccc43)NCCc3nc4ccccn4c32)cc1	962986805	KQLNKYHGFZIBNN-ATIYNZHBSA-N	379.507	4.844	0	1	GJAF	
Cc1ccc([C@]2(c3ccccc3C(F)(F)F)NCCc3ccc(O)cc32)cn1	963342058	QLGNSRYEXBNDMA-OAQYLSRUSA-N	384.401	4.552	0	1	GJAF	
CC(C)CCN1C[C@@H](C)N(C(=O)CCc2cccnc2)[C@@H](C)c2c(F)cccc21	1772609739	GFAZKXBHWPWIIM-MOPGFXCFSA-N	397.538	4.998	0	1	GJAF	
CCOC(O)=C1C(C)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl	2356710460	FFVFHTOPUHZSGD-HNNXBMFYSA-N	384.259	4.805	0	1	GJAF	
CN1OC[C@@H]2CN(C(=O)C(C)(C)C)[C@H](c3cccc(-c4ccccc4)c3)C[C@@H]21	61942647	GDOPHPLERXFKAO-FKBYEOEOSA-N	378.516	4.535	0	3	GJAF	
O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)NCc1ccccc1	605728	UHUGWVWRYRSWAS-VOTSOKGWSA-N	389.238	4.503	0	1	GJAF	
Cc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)CCCc1ccccc1)CC(=O)N2	2724108	QMLBDJMQQIXVFX-SANMLTNESA-N	398.506	4.888	0	1	GJAF	
Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](c3ccccc3)O2)c(Cl)c1	28769185	VPAQNBCTASXJSU-RBUKOAKNSA-N	375.255	4.831	0	1	GJAF	
O=C(/C=C/c1ccccc1)NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1	29123377	CBQSNFCXAYXVQO-YRNVUSSQSA-N	388.486	4.773	0	1	GJAF	
CCN(Cc1cc(Cl)cc(Cl)c1Cl)c1ccc2nc(N)nc(N)c2c1	40429496	LAQLUYMJSYVNIA-UHFFFAOYSA-N	396.709	4.781	0	1	GJAF	
CCCN1CCc2c([nH]c3ccc(CC)cc23)[C@@H]1c1ccc2c(c1)OCCO2	71295461	MOXQBEDVFPVIOI-DEOSSOPVSA-N	376.500	4.859	0	1	GJAF	
Cc1cnc([C@@](O)(c2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc2)cn1	72185510	WWVCSBVKSRIZIY-SFHVURJKSA-N	378.781	4.741	0	1	GJAF	
COc1ccc(Nc2cc(Nc3cccc(OC)c3)nc(N3CCCC3)n2)cc1	73162050	VVZIGLIXUCURNW-UHFFFAOYSA-N	391.475	4.581	0	1	GJAF	
Cc1cc(/C=C/c2cccc(C(=O)O)c2)cc(Cl)c1OC[C@@H]1CCCN1C	84733672	CHRCXLGMYBNLOH-SGQUHAKNSA-N	385.891	4.990	0	1	GJAF	
CCOc1ccc(C[C@@H]2CN3C(=NC[C@@H]3CC)N2CC[C@H]2C[C@@H]3CC[C@@H]2C3)cc1	101217245	SLKULTFZRRHDRE-MHMIHQHRSA-N	395.591	4.589	0	1	GJAF	
CC(=O)[C@@H](C)N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1	103303275	LRPTWDVRWNQMPG-OAHLLOKOSA-N	391.437	4.680	0	1	GJAF	
CO[C@@](C)(/C=C/C/C(C)=C/CCc1ccoc1)CC[C@@H](O)[C@]1(C)CCC(=O)O1	139034720	CWTSAFSRSIUJBV-XPMCVICWSA-N	390.520	4.747	0	1	GJAF	
C[C@H]1CC[C@@H]2[C@@H](CCCCc3ccccc3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32O4	169320773	MPBSXQIDQGNTFQ-RAHQZNLUSA-N	384.516	4.856	0	1	GJAF	
COc1cc(/C=C\C2=C[C@@H]3c4ccccc4N(C)[C@@H]3C=C2)cc(OC)c1OC	169360399	CCDUESIHTHPSFY-GZTFNPFXSA-N	375.468	4.824	0	1	GJAF	
O=C(CCCCCOc1cccc(Br)c1)Nc1ccnc(F)c1	299868827	SKRSIUVCTORQPX-UHFFFAOYSA-N	381.245	4.561	0	1	GJAF	
O[C@@H]1C[C@H](c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c2ccccc21	586904868	WBWMLMULFNTNQN-SMDDNHRTSA-N	397.194	4.913	0	1	GJAF	
COC(=O)c1cc2nc(-c3occ4c3CCC4)[nH]c2c(F)c1Nc1ccccc1	586905452	PIXALVSDYDTOAR-UHFFFAOYSA-N	391.402	4.981	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(Br)cc(C)c2[nH]1	586916630	MWMJWROGVNVNCY-YWZLYKJASA-N	399.288	4.850	0	1	GJAF	
O=C1c2ccccc2-c2c([C@H]3CCCCC34OCCO4)cnc3ccc(O)c1c23	586989931	ATWJEILQMCTVSM-QGZVFWFLSA-N	387.435	4.553	0	1	GJAF	
O=C1C[C@@H](Cc2nc3cccc(Cl)c3[nH]2)c2c(Br)cccc2O1	587004207	REQOQFOVWGXFMY-SECBINFHSA-N	391.652	4.614	0	1	GJAF	
Nc1ccc(-c2ccc3nc(Cc4csc(-c5ccco5)n4)[nH]c3c2)cc1N	587018012	SZKWMDHILZTZIG-UHFFFAOYSA-N	387.468	4.702	0	1	GJAF	
COc1cc(/C=C\c2nc3nc(Cl)c[nH]c-3n2)cc(Cl)c1OCC(C)C	587047629	YZTSFGZJTHXGFD-PLNGDYQASA-N	393.274	4.825	0	1	GJAF	
CC[C@H](Oc1ccccc1Cl)c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1	587061673	HJTQFCWEXACINF-KRWDZBQOSA-N	396.878	4.502	0	1	GJAF	
Cc1ccc(C)c2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)nc12	587171190	MDWZNTFODPMWPE-UHFFFAOYSA-N	395.459	4.787	0	1	GJAF	
COc1c(F)cccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335454	QXUMSZVXJCFRQN-REWPJTCUSA-N	396.389	4.953	0	1	GJAF	
CCn1ncc([C@@]2(CC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587338339	CETXWXLNCKGVMS-FYYLOGMGSA-N	394.446	4.721	0	1	GJAF	
CCC[C@]1(c2c(C)n[nH]c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587346794	NKBPTJVBLOCMQV-FYYLOGMGSA-N	394.446	4.926	0	1	GJAF	
CC[C@]1(c2ccc(OC(F)(F)F)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587420304	FKCKTAPMHUZQDA-DNVCBOLYSA-N	378.346	4.647	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ncc(F)cc1Br)CC2=O	587472467	RDIYMWOVLPKABU-GOSISDBHSA-N	394.240	4.522	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(Cc1nc(-c3ccc(C)cc3)no1)CC2=O	587480588	DIRPXMFMJPBJPG-QHCPKHFHSA-N	392.455	4.670	0	1	GJAF	
Cc1nc(-c2cnccn2)sc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587533196	VCFZZCBKSOQSSA-JOCHJYFZSA-N	391.496	4.668	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(C(F)(F)F)ccn1	587547478	LNLLOFVVHZVLKK-VQIMIIECSA-N	387.313	4.509	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnccc1C(F)(F)F	587549575	QXZWHHWWQWIGBM-LPHOPBHVSA-N	387.313	4.509	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccccn1)C1CCCC1	587587158	LIHOLCWRYWYIJF-QPPBQGQZSA-N	387.435	4.835	0	1	GJAF	
Cc1ccc2oc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2n1	587588598	UEBDQHWEWUFKEA-REWPJTCUSA-N	387.391	4.719	0	1	GJAF	
CC(C)c1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c(O)c(C(C)C)c1	587652105	KZKQUSWPTPGADY-UHFFFAOYSA-N	384.863	4.691	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnccc2C(F)(F)F)N1	587710979	IIYCOQYPNIXYBD-AYVTZFPOSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3cc(F)ccc23)N1	587733868	OXSBSFQHAFZBAV-NIVTXAMTSA-N	377.232	4.832	0	1	GJAF	
Cc1cccnc1[C@@]1(C(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21	587767935	BUZLXNYRNQIEBQ-YJYMSZOUSA-N	377.301	4.725	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnc(-c3ccccc3)n2)N1	587774692	NWVYHRDLRLDWEY-HXPMCKFVSA-N	398.279	4.669	0	1	GJAF	
COc1c(C)cccc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587804691	CDRFGTSCSWDAAO-HXPMCKFVSA-N	378.285	4.703	0	1	GJAF	
CC[C@]1(c2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587806658	ICPCHEJKGSOHRO-HXPMCKFVSA-N	378.285	4.785	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)c2ccccc2)N1	587811478	GLFMFZNECICKHH-CWTRNNRKSA-N	376.269	4.611	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@](C)(O)C[C@@H]2C[C@H]3CC[C@H]2C3)N1	587825805	IMHRCXGVEMURFT-HLJVXTBHSA-N	396.344	4.741	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(C)(C)Oc3ccccc32)N1	587832918	LOHZIWDXTSSBJN-FKIZINRSSA-N	390.296	4.927	0	1	GJAF	
CCCCCCNC(=O)Oc1cccc(-c2ccc([C@@H](C)C(=O)O)cc2O)c1	653726405	SQCUCAFRPJCACB-OAHLLOKOSA-N	385.460	4.916	0	1	GJAF	
COc1cc(OC)cc(-c2cnc3cnc(-c4cccc(OC(C)C)c4)cn23)c1	653758404	WNZBLKNGAVRPQN-UHFFFAOYSA-N	389.455	4.868	0	1	GJAF	
Cn1cc(-c2cccc([C@@H]3NC4(CC4)Cc4ccc(Br)cc43)c2)cn1	961323061	LPEIFLYEEARPMH-FQEVSTJZSA-N	394.316	4.617	0	1	GJAF	
C[C@@]1(c2cnc3ccoc3c2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962643817	WJNLBWRVZKIJRG-BKMJKUGQSA-N	395.506	4.838	0	1	GJAF	
CCOC(=O)c1ncc(Cl)cc1[C@@]1(C)N[C@@H](CC)Cc2c1[nH]c1ccccc21	962952991	PQGRNGNGOODNTJ-RCDICMHDSA-N	397.906	4.581	0	1	GJAF	
CC[C@]1(c2cc(C(=O)O)ccc2F)c2ccsc2CCN1Cc1cccnc1	962999351	QPZDZHVXJZCXCQ-JOCHJYFZSA-N	396.487	4.692	0	1	GJAF	
COc1cccc(Br)c1[C@@H]1c2c(F)cccc2C[C@H]2CCCN12	963101826	FICMOOZIDRCTFX-YJYMSZOUSA-N	376.269	4.707	0	1	GJAF	
CC(C)(C)c1nn2c(=O)cc(-c3cccnc3)[nH]c2c1-c1ccc(Cl)cc1	1857612173	SQPWKGQNIBPBSO-UHFFFAOYSA-N	378.863	4.703	0	1	GJAF	
COC(=O)C1=C(C(=O)OC)SC(=C2c3ccsc3-c3sccc32)S1	5941782	UHDORDOYICOYKC-UHFFFAOYSA-N	394.520	4.545	0	1	GJAF	
CN(C)Cc1ccc(CSCCCSCc2ccc(CN(C)C)o2)o1	13452559	ZYKGNFBRZVTSQT-UHFFFAOYSA-N	382.595	4.553	0	1	GJAF	
Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)C4CC4)sc3c2)c(C)c1	13533901	WZBSTGWMYDPMGN-UHFFFAOYSA-N	379.485	4.822	0	1	GJAF	
Cc1cc(-c2cc(F)cc(Cl)c2)ncc1[C@@H]1CCCN1C(=O)c1cnccn1	72176740	QNPYBAHSSMSVTI-FQEVSTJZSA-N	396.853	4.617	0	1	GJAF	
Fc1ccc(-c2cc(NCc3ccc(OC(F)(F)F)cc3)ncn2)c(F)c1	82160264	NNUDBUINFZFIHQ-UHFFFAOYSA-N	381.304	4.933	0	1	GJAF	
O=c1cc(-c2ccc(-c3ccc(Cl)cc3)cc2)sc(N2CCOCC2)c1	101077317	QCRVPLMZKNOQDN-UHFFFAOYSA-N	383.900	4.932	0	1	GJAF	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccsc2)C2=C(O)CCCC2=N1	103940103	MBPSNYGOMVNHQS-IBGZPJMESA-N	379.485	4.898	0	1	GJAF	
Cc1ccc(N2CCc3ncnc(NCc4ccc(C(C)(C)C)cc4)c3C2)nc1	202610253	OYCMOJIKMQQPSJ-UHFFFAOYSA-N	387.531	4.652	0	1	GJAF	
CCOC(=O)c1cc(Br)c2[nH]c(/C=C\c3ccsc3)nc2c1	587025632	LYWLOPDWURMODP-ARJAWSKDSA-N	377.263	4.734	0	1	GJAF	
Clc1ccc(CN2CCC[C@@H]2c2nc3cc4c(cc3[nH]2)OCCCO4)cc1	587075926	KYTGMXPVDQTMLQ-GOSISDBHSA-N	383.879	4.715	0	1	GJAF	
COCCn1nc(C)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1C	587104356	GNJPLDGBBVPRLV-UHFFFAOYSA-N	383.451	4.573	0	1	GJAF	
C[C@@]1(CN2CCCCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348463	XFWBXJBQSBEVOQ-GGAORHGYSA-N	383.463	4.525	0	1	GJAF	
CCOc1cc(Cl)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC	587373383	CWPACGCWMKLWOR-QGZVFWFLSA-N	375.852	4.735	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)c1ccc(C)c(C)c1)(c1ccccc1)O2	587404535	FUJDWYXBRCEYIF-VWLOTQADSA-N	385.463	4.938	0	1	GJAF	
CCc1oc2ccc([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2c1C(C)=O	587455635	OOTXOCQPHQPMDJ-OSPHWJPCSA-N	390.435	4.869	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCc3c1[nH]c1ccc(N)cc31)CC2=O	587488422	ZJSJXFVHEAGKQL-HSZRJFAPSA-N	376.456	4.605	0	1	GJAF	
C[C@]1(c2cc(Br)ccc2N)CC(=O)c2ccc3c(c2O1)CCCC3	587501614	JFFLVQMFOKORMT-HXUWFJFHSA-N	386.289	4.791	0	1	GJAF	
CCOC(=O)[C@H](c1ccccc1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587521364	CQUWMWWZIQOOJW-URXFXBBRSA-N	378.468	4.636	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1Br	587540624	PWSXZPKJTKDCPY-YLJYHZDGSA-N	397.224	4.858	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(C(F)(F)F)N1	587709951	OZVFICDNQJLFQY-QLJPJBMISA-N	388.202	4.928	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(F)c(F)cc(F)c2F)N1	587717600	GIVSCCUFRBIZOD-ADNUTGFCSA-N	392.165	4.768	0	1	GJAF	
Cc1cc(F)cc2c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)n[nH]c12	587733165	NOALLNALEPFUFK-XLFHBGCDSA-N	392.247	4.536	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cncnc3)cc2)N1	587777701	IZVLCLGDTRAUHA-YUNKPMOVSA-N	398.279	4.669	0	1	GJAF	
CCO[C@@H]1C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1(CC)CC	587807934	FQPLJHKZAREXJK-HGQUKEQDSA-N	384.333	4.933	0	1	GJAF	
COc1ccc(/C=C/[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587809029	PJCLUJVRFOUUHS-ZCCGEOKUSA-N	376.269	4.886	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C(=O)C3CC3)c2)N1	587815864	QTPFWWNIYIAJCB-NSPYISDASA-N	388.280	4.805	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(-c3cccs3)on2)N1	587856042	XNLOZBZVEHWRAT-XYZCENFISA-N	393.281	4.928	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(-c3ccco3)s2)N1	587856311	XORITGPPIABWAG-ABKXIKBNSA-N	393.281	4.928	0	1	GJAF	
COc1ccc(CCCc2nc3cc(Br)c(F)cc3[nH]2)cc1OC	587924703	BQZIISSBAXSNTR-UHFFFAOYSA-N	393.256	4.657	0	1	GJAF	
CCCCCOc1cc2nc(CC(C)(C)CC(=O)O)[nH]c2cc1Br	587954937	FBWJXXIXROLBAS-UHFFFAOYSA-N	397.313	4.938	0	1	GJAF	
COc1ccc(-c2cc(C3=N[C@H](Cc4ccccc4)CO3)c(C)o2)cc1OC	621429395	WSAGPKNMKKIJTQ-GOSISDBHSA-N	377.440	4.660	0	1	GJAF	
Cc1c(F)ccc2c1[C@H](c1cccc3c1CCN(C(=O)OC(C)(C)C)C3)NCC2	962374792	MJCNRAYEBPKGBY-QFIPXVFZSA-N	396.506	4.662	0	1	GJAF	
CCC[C@@]1(c2ccc(F)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962637239	KTGAPJIJHSNPNW-DNQXCXABSA-N	392.474	4.516	0	1	GJAF	
COc1ccc(Cl)cc1-c1cc(F)cc([C@@H](CC(=O)O)c2ncco2)c1	1772629449	OKUNOHMWAQFLRZ-MRXNPFEDSA-N	375.783	4.749	0	1	GJAF	
Cc1cc(C)cc(N=c2[nH]c3ncn(-c4c(C)cccc4Cl)c(=O)c3s2)c1	1857591398	DVSLFZZSFCRFEF-UHFFFAOYSA-N	396.903	4.586	0	1	GJAF	
Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(Cl)c2C)o1	4180624	UTXJBVMOSZNWGJ-MOSHPQCFSA-N	394.858	4.959	0	1	GJAF	
CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(C)C[C@@H]2C)cc1	13862294	JWKRKSZDOLYLPR-WMZHIEFXSA-N	379.548	4.647	0	1	GJAF	
O=C(O)C[C@@H](O)CCc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1	45285787	XXZWGNHHYJXUFA-QFIPXVFZSA-N	376.452	4.701	0	1	GJAF	
COc1ccc(O[C@H]2CC[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1	101109589	HHYVTEGSPDINKC-YFEPQDQFSA-N	398.547	4.653	0	1	GJAF	
CCc1nn(Cc2c(Cl)cccc2Cl)c2cc(CCC(=O)O)ccc12	203702273	DUXJJLJDOZJAQJ-UHFFFAOYSA-N	377.271	4.971	0	1	GJAF	
COc1cc2nc(COc3ccccc3C3SCCS3)[nH]c2cc1OC	587043518	ZTNJQERYSJZVMA-UHFFFAOYSA-N	388.514	4.638	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc2c1OC	587075365	BYSRSOOIUCQQNG-UHFFFAOYSA-N	393.830	4.741	0	1	GJAF	
CCCOc1cc2nc(C(F)(F)c3ccccn3)[nH]c2cc1Br	587089120	JTPVWMDORRXVOD-UHFFFAOYSA-N	382.208	4.649	0	1	GJAF	
Cc1cc2nc([C@]3(C)C=C(c4ccccc4F)NO3)[nH]c2cc1Br	587156024	KUKPJFHNMQHACG-SFHVURJKSA-N	388.240	4.564	0	1	GJAF	
COC(=O)c1ccnc2[nH]c(/C(=C\c3ccc(F)cc3)c3cccs3)nc12	587163360	IBUAUVFUQJMDSH-PTNGSMBKSA-N	379.416	4.534	0	1	GJAF	
COC(=O)[C@@]1(c2ccc(Cl)cc2)CCc2nc3cccc4c3c(c2C1)CC4	587209218	KFZGQVUIJDWSOC-QHCPKHFHSA-N	377.871	4.587	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587233054	GQJLIVSQSKTUCQ-CMPLNLGQSA-N	387.377	4.882	0	1	GJAF	
C[C@@]1(c2c(N)cc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328086	AUGDEPCWXIAPOT-DENIHFKCSA-N	399.368	4.666	0	1	GJAF	
Cc1cc(C)cc(NC(=O)C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587510093	FHOKJWDUXIJQBR-DEOSSOPVSA-N	377.484	4.935	0	1	GJAF	
COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl	587543574	LBGUZUWMBGJONQ-GHTZIAJQSA-N	382.799	4.757	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1ccncc1	587584910	BXHKGXKWZBCENX-RCZVLFRGSA-N	395.414	4.693	0	1	GJAF	
COc1cccc2[nH]cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c12	587587414	GPIWLNLQHJIFKS-REWPJTCUSA-N	387.391	4.585	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(F)c(F)c2F)N1	587720299	NDJGAHKDZVGEBY-WNWIJWBNSA-N	388.202	4.803	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OC(F)F)cc2)N1	587721554	WTPCHSDSNSODHM-XXFAHNHDSA-N	386.211	4.813	0	1	GJAF	
CCOc1ccc(F)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587733293	QGAFYUPIKZPRMV-XTZNXHDOSA-N	382.248	4.750	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=S)Nc1cccnc1	587861001	ITITXBPEIGERIT-UHFFFAOYSA-N	393.299	4.896	0	1	GJAF	
Clc1cccc2sc3c(OC[C@H]4CCCN4)nc(-c4ccncc4)nc3c12	653667543	CVGXKIHRXVZAKE-CYBMUJFWSA-N	396.903	4.691	0	1	GJAF	
CCC(C)(C)[C@@]1(c2cccc(C)c2C)NCCc2ccc(C(=O)N(C)C)cc21	962924437	KBCGTTRLRDWFTC-VWLOTQADSA-N	378.560	4.831	0	1	GJAF	
Cc1[nH]c2ccccc2c(=O)c1CC[C@]1(C)c2c(F)cccc2C[C@@H]2CCCN21	963098545	IKHOEUWVQGUZLL-AVRWGWEMSA-N	390.502	4.844	0	1	GJAF	
Cc1c(-c2nsc(=O)o2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12	1857578448	WOSWSUPINGDEAI-UHFFFAOYSA-N	395.367	4.730	0	1	GJAF	
O=C1Nc2nc3ccccc3n2CCCCCOc2ccccc2-c2cc1ccn2	1857579961	HZCFGMWNKNGYOZ-UHFFFAOYSA-N	398.466	4.913	0	1	GJAF	
C[C@]12CC[C@@H]3c4cc(-c5ccccc5)c(O)cc4CC[C@H]3[C@@H]1C[C@@H](C(=O)O)[C@@H]2O	1857643451	FTMFUKQDLSRMMV-MTYJOCMWSA-N	392.495	4.587	0	1	GJAF	
O=C(Nc1ccc(C(=O)O)cc1)Nc1cc2cc(Br)ccc2o1	1911584515	AIKNVNKAEBJFJI-UHFFFAOYSA-N	375.178	4.538	0	1	GJAF	
CCCC=C1OC(=O)C2=C[C@H]3CC[C@@]12[C@@]1(OC(=O)C2=C1CCC=C2)[C@@H]3C(C)C	2356781724	BSZGLQXKLRCULB-DRRUGAFGSA-N	380.484	4.778	0	1	GJAF	
O=C1CCC[C@H]2C[C@H](NCc3ccc(Cl)c(Cl)c3)CC[C@]23CCCN13	205705917	AWLHDRQTEBNPAY-RZQQEMMASA-N	381.347	4.797	0	3	GJAF	
COc1ccc(CN2CCC(CCC(=O)c3ccc4c(c3)CCN4)CC2)cc1	13737839	YSZGSTXOLOPIQO-UHFFFAOYSA-N	378.516	4.538	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCCN(c2ccnc3cc(Cl)ccc23)CC1	45228014	JNHPOKGZWFEYQB-UHFFFAOYSA-N	398.869	4.772	0	1	GJAF	
O=C(NCc1ccco1)c1cccnc1Oc1ccc(Nc2ccccn2)cc1	147994604	VWRSUWOZDHFNFF-UHFFFAOYSA-N	386.411	4.536	0	1	GJAF	
O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(Cc2ccco2)c1	216053880	UIUISBUPJSQSHL-UHFFFAOYSA-N	378.859	4.978	0	1	GJAF	
c1cnc(O[C@H]2CC[C@H](Nc3nc4ccccc4o3)CC2)c(C2CCOCC2)c1	261085341	CLFVSSFLJIOXPR-IYARVYRRSA-N	393.487	4.919	0	1	GJAF	
COc1cc(C(=O)O[C@H]2CC(C)=CCC/C(C)=C/[C@@H](O)[C@H]2C(C)C)ccc1O	299844042	OLJDCWYDXLXFJK-YKAHSWEGSA-N	388.504	4.636	0	1	GJAF	
OCCCCCCCCCCCc1nc2c(F)cnc(Br)c2[nH]1	586894429	FCQPRSKRVZUZSM-UHFFFAOYSA-N	386.309	4.905	0	1	GJAF	
Clc1nccc(-c2nc3cccc(Br)c3[nH]2)c1Br	586979566	PSEWYLLSLKAMMB-UHFFFAOYSA-N	387.462	4.803	0	1	GJAF	
Cc1ccc(-c2nc(-c3nc4ccc(OCCN(C)C)cc4[nH]3)c(C)s2)cc1	587013569	RBIQABUSSDIQBL-UHFFFAOYSA-N	392.528	4.911	0	1	GJAF	
Cc1c(Br)ccc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c12	587118026	MYIZPWZHIHADHR-UHFFFAOYSA-N	399.214	4.775	0	1	GJAF	
O=C(c1nc2c(Cl)ncc(Cl)c2[nH]1)c1c(Cl)ccc(F)c1Cl	587133389	PVEIWHNJOGNHTD-UHFFFAOYSA-N	379.005	4.942	0	1	GJAF	
O=C(O)c1csc2c1CCc1c-2nc2cccc3c2c1-c1ccccc1C3=O	587208320	PYOFQRVKVAJNKK-UHFFFAOYSA-N	383.428	4.972	0	1	GJAF	
Nc1cccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1C(=O)O	587248414	PFLGQTIRCLAXAU-UHFFFAOYSA-N	389.255	4.548	0	1	GJAF	
Cc1ccnc(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587339411	QELWIAOQIDUMKE-GGAORHGYSA-N	377.415	4.595	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3c(F)cccc32)[C@@H]1c1ccc(F)cc1	587340519	YDLYQNYQAFILHA-GGAORHGYSA-N	378.374	4.871	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccnc3cc(Br)ccc13)O2	587371626	LPPBNJSCRCMONZ-HXUWFJFHSA-N	397.272	4.769	0	1	GJAF	
CC[C@@]1(c2ccc(F)c(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587423958	MCALJZYGVWXYDB-YJYMSZOUSA-N	391.236	4.650	0	1	GJAF	
CCc1oc2ccc(C(C)=O)cc2c1[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587456407	UVSVLKYZMABJPQ-MZNJEOGPSA-N	390.435	4.869	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCc3ncc(C(F)(F)F)cc31)CC2=O	587464169	KAICVLUIDLMURF-HXUWFJFHSA-N	391.389	4.956	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@](C)(CC)Oc2ccc(N)cc21	587472328	GQANRIJEWHZTTA-GOTSBHOMSA-N	381.472	4.739	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC)c(COC(C)=O)c1)CC2=O	587482673	UXTPQHSXFTXVJH-QFIPXVFZSA-N	398.455	4.513	0	1	GJAF	
O=C1C[C@@H](c2cn3c(Br)cccc3n2)Oc2c1ccc1c2CCCC1	587497772	MJEWZLFCGARBBW-KRWDZBQOSA-N	397.272	4.682	0	1	GJAF	
COC(=O)C[C@@]1(c2ccccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587509697	WEEPULRVENEIRB-JOCHJYFZSA-N	384.859	4.643	0	1	GJAF	
CCCCS(=O)(=O)c1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587532481	OCPNHEGKBLFAOS-QFIPXVFZSA-N	398.524	4.846	0	1	GJAF	
CC[C@]1(c2ccc(N(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568724	CYEJZNZKMZIZCI-XUZZJYLKSA-N	389.451	4.725	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccncc1Cl	587864120	CREXKNWZIKSCLT-UHFFFAOYSA-N	395.768	4.705	0	1	GJAF	
CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cccc(Br)c2[nH]1	587927785	UQUQXNAQTLOBPJ-LBPRGKRZSA-N	375.266	4.885	0	1	GJAF	
COc1ccc2c(c1)[C@@H](c1nc(-c3ccco3)n3ccccc13)N(C(C)C)CC2	962094847	TTWRNICERMXWCG-QHCPKHFHSA-N	387.483	4.959	0	1	GJAF	
CC[C@@]1(c2ccc(F)c(C(F)(F)F)c2)NC[C@H]2CC(=O)N(C)c3cccc1c32	963021402	IYBPEKCCYRQQFU-ODXCJYRJSA-N	392.396	4.551	0	1	GJAF	
Cc1cccc([C@@]2(c3cccc(CN4CCC4)c3)NCCc3c(C)ccnc32)c1C	963069292	CXYKKWJFOYCLCQ-HHHXNRCGSA-N	397.566	4.650	0	1	GJAF	
Cc1ccc([C@]2(c3cccc(F)c3)c3c(F)cccc3C[C@H]3CCCN32)nc1	963097949	OHDHQVCUUUWENL-HYBUGGRVSA-N	376.450	4.981	0	1	GJAF	
O=C(Nc1nc2cc(-c3cccc(Cl)c3)ccn2n1)c1cccc(Cl)c1	1857587009	KFIFQBWNPQXIBI-UHFFFAOYSA-N	383.238	4.955	0	1	GJAF	
CCN(CC)c1ccc2cc(C3=NN[C@H](c4ccc(Cl)cc4)C3)c(=O)oc2c1	1857757759	LBAUFIWVXAHFKX-IBGZPJMESA-N	395.890	4.731	0	1	GJAF	
CCOc1ccccc1-c1onc(C(C)(C)C)c1C(=O)NCc1ccccc1	775934	NWSVJFWQOLFQPJ-UHFFFAOYSA-N	378.472	4.968	0	1	GJAF	
Cc1c2c(n(C)c1C)C(=O)[C@H]1[C@@H](C2=O)C2(C)c3ccccc3C1(C)c1ccccc12	1653982	QROHZXSMRYXGEJ-JBIRYWFSSA-N	395.502	4.893	0	1	GJAF	
CCc1cccc(C)c1NC(=O)[C@@H](CC)Sc1nncn2c1cc1occc12	6894006	GRMBVAUPSFITTL-GOSISDBHSA-N	394.500	4.856	0	1	GJAF	
O=C(CCCN1CCC[C@@](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	12356237	JJXYNELAGRWXFC-QFIPXVFZSA-N	389.898	4.816	0	1	GJAF	
CC(=O)N[C@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1	13737132	YBSHELNVURBFCN-OAQYLSRUSA-N	381.520	4.932	0	1	GJAF	
Cc1ccc(C(=O)NCCC2CCCCC2)cc1NC(=O)c1ccc(O)cc1	13757522	VKKSPOMAAWSDMV-UHFFFAOYSA-N	380.488	4.653	0	1	GJAF	
Fc1ccc([C@@H]2NCCO[C@]23CC[C@@H](c2ccccc2C(F)(F)F)CO3)cc1	13817762	SJKYOVFCBLAVEU-XPGWFJOJSA-N	395.396	4.796	0	1	GJAF	
Cc1c(-c2ccccc2C(F)(F)F)c(=O)oc2cc(OC(=O)N(C)C)ccc12	26493013	MFRVSGJPOFIQIN-UHFFFAOYSA-N	391.345	4.848	0	1	GJAF	
CC(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C(C)C)n1	27636319	UTOIEVWJKDLJGE-AQRBRUGDSA-N	398.478	4.609	0	1	GJAF	in-vitro
CCCN(CC1CC1)c1cc([C@H](C)c2c(OC)cc(OC)cc2OC)nc(C)n1	28369134	VWAWFBCZYSECQQ-HNNXBMFYSA-N	399.535	4.589	0	1	GJAF	
CN(C)c1ccc(-c2csc(C(=O)N[C@@H]3CCN(CCC(C)(C)C)C3)c2)cc1	45227780	YFKGXGYOICRKDK-LJQANCHMSA-N	399.604	4.721	0	1	GJAF	
Cc1c(C(=O)[C@@H]2C[C@H]2CN2CCC(N3CCCC3)CC2)sc2ccccc12	45301977	QSFXFCLLWBDBME-FXAWDEMLSA-N	382.573	4.589	0	1	GJAF	
Fc1ccc(-n2cc(-c3nc4cc(Br)ccc4o3)cn2)cc1F	58590462	UEMDMQYGZGJHOD-UHFFFAOYSA-N	376.160	4.721	0	1	GJAF	
Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C	96272958	RTNOWHVTNCEMDM-WIYYLYMNSA-N	395.522	4.758	0	1	GJAF	
CC(C)(C)c1ccc(NC(=O)c2ccccc2Cn2ccc3ncnc-3c2)cc1	100062239	SBZVSUZLWIAPIJ-UHFFFAOYSA-N	384.483	4.981	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1	102678683	HBVRPXVSDKRBIA-PBHICJAKSA-N	380.517	4.510	0	1	GJAF	
COc1cc([C@@H]2CC(c3ccc(C)cc3)=Cc3n[nH]c(O)c32)cc(OC)c1OC	103182717	KMMBNCQOACWAAE-KRWDZBQOSA-N	392.455	4.526	0	1	GJAF	
COc1ccc([C@H]2/C(=C(\O)OC(C)C)C(C)=Nc3nc4ccccc4n32)cc1	103630601	AXPPFVLKVPVMOT-NHFXJNLRSA-N	377.444	4.935	0	1	GJAF	
Clc1ccc(B(Oc2cccc3cccnc23)c2ccc(Cl)cc2)cc1	195230636	FAULBVLTHKNWKB-UHFFFAOYSA-N	378.067	4.726	0	1	GJAF	
Oc1cccc(CCc2nc3cc(Br)c(Br)cc3[nH]2)c1	586896649	HCGOSGBVGREQTA-UHFFFAOYSA-N	396.082	4.579	0	1	GJAF	
Clc1c(Br)cnc2[nH]c(CCc3cc4ccccc4o3)nc12	586904596	YMXFQYLNIRMWLL-UHFFFAOYSA-N	376.641	4.905	0	1	GJAF	
Nc1c(F)cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(F)c1F	586985957	IDLKLBNQEHBMHX-UHFFFAOYSA-N	392.336	4.818	0	1	GJAF	
Cc1nccc2[nH]c(-c3cc(Br)cnc3NCc3ccccc3)nc12	586999544	AHUXDQHLWHJADL-UHFFFAOYSA-N	394.276	4.703	0	1	GJAF	
CC(C)(C)c1ccc2nc(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2n1	587042496	LAQCNNDDABBFAN-AWEZNQCLSA-N	386.908	4.564	0	1	GJAF	
CC(C)(CC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(=O)O	587347525	BFRDFDOEOXAULX-GCJKJVERSA-N	386.419	4.540	0	1	GJAF	
COc1ccc2c(c1)CC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587354608	VHZDNQRWVMJPBU-VWNXMTODSA-N	390.410	4.741	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccc(Cl)cc2CCc2cccnc21	587378918	FQBSFHWBJABGHM-HSZRJFAPSA-N	390.870	4.633	0	1	GJAF	
CN(C)/C=C/[C@@]1(c2cccnc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587496457	CATZFCTVXZLTCW-SDNYCIMKSA-N	382.891	4.550	0	1	GJAF	
CCCCN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587518991	SHSIJXMWKGADGV-XMMPIXPASA-N	375.468	4.573	0	1	GJAF	
Cc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C)c1O	587606360	DUFSDLVCZKJIKW-CVDCTZTESA-N	376.408	4.592	0	1	GJAF	
CC[C@]1(c2ccnc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587706442	PXLZQKAPZOYWPA-DYZYQPBXSA-N	383.692	4.824	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnc(C(C)(C)C)c2)N1	587773243	PWMYCAWYBHZLJL-ADLMAVQZSA-N	377.301	4.904	0	1	GJAF	
CC(=O)c1[nH]c(C)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587791973	NLEWHAAPZZQWOP-UGZDLDLSSA-N	393.300	4.533	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587805449	FIYAXCXOTFQMJI-ODXCJYRJSA-N	390.296	4.711	0	1	GJAF	
CCCSc1ncc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cn1	587845849	OLNNPHUPXSZLSC-HWPZZCPQSA-N	396.329	4.504	0	1	GJAF	
Cc1cc2c(cc1F)[C@](c1ccc(F)cc1)([C@H]1CC[C@H](C(=O)O)CC1)NCC2	962302545	TZFUGPPOYVHJGJ-QDOIMOTRSA-N	385.454	4.554	0	1	GJAF	
CCOc1ccc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)cc1C	1772650468	DNSCWSJCNWLBFG-GOSISDBHSA-N	391.515	4.897	0	1	GJAF	
CCCCC[C@H](OC(C)=O)C(=O)C[C@H]1OCc2c(O)ccc(CC=C(C)C)c21	2356774109	QYILIAIVQHLJQC-FCHUYYIVSA-N	388.504	4.943	0	1	GJAF	
CCCC(=O)c1cnc2c([C@H](O)CN(C)C)cccc2c1Nc1ccccc1C	587404	CTBCVYGOBCNABJ-JOCHJYFZSA-N	391.515	4.865	0	1	GJAF	
O=C1CN(C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2)c2cc(F)ccc2N1	2724740	XTMNPAKSHAZRBT-OAQYLSRUSA-N	394.833	4.663	0	1	GJAF	
O=C(O)Cn1cc(CCc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21	3814352	VDZUYWMVYLIKHW-UHFFFAOYSA-N	390.386	4.538	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCCOC	4214029	FBBZXOBUHROPFR-VXKWHMMOSA-N	388.552	4.977	0	1	GJAF	
COc1ccc(-c2cc(C(F)(F)F)nc(-n3c(C)nc4ccccc43)n2)cc1	4787984	YMRGBFHUEXMDSH-UHFFFAOYSA-N	384.361	4.818	0	1	GJAF	
COc1ccccc1CNC(=O)c1sc2nc(-c3cccs3)ccc2c1N	5880615	UNBYUXFMULWDIX-UHFFFAOYSA-N	395.509	4.546	0	1	GJAF	
O=C(CCCCC(=O)Nc1ccc(Br)cc1)Nc1ccccc1	6581258	UAUZIQTUZRSWCZ-UHFFFAOYSA-N	375.266	4.587	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	13547326	DXOCDBGWDZAYRQ-PNODWVJFSA-N	390.564	4.686	0	1	GJAF	endogenous,in-man
O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1noc2ccccc12	14946538	TWYDWDXNSAXLDL-UHFFFAOYSA-N	383.860	4.975	0	1	GJAF	
CCCN(CC1CC1)C(=O)c1c(C)nc2n1CCN2c1c(C)cc(C)cc1C	28120584	LVYABXNKNRTGMO-UHFFFAOYSA-N	380.536	4.531	0	1	GJAF	
COc1ccc(OC)c(-c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1	29209997	QRLZFHAWADHGFB-UHFFFAOYSA-N	384.435	4.788	0	1	GJAF	
COc1ccc([C@H](F)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1	40395578	SNZRUAABGYAKBS-IHPCNDPISA-N	396.428	4.851	0	1	GJAF	
O=C(O)CCCc1ccc(OCCN(Cc2ccccc2)c2ccccn2)cc1	40848043	MVRIPSMLVDKBPO-UHFFFAOYSA-N	390.483	4.575	0	1	GJAF	
COc1ccc(CCC(C)(C)NC[C@H](O)c2cccc(C(F)(F)F)c2)cc1	45303146	JZHIIWQVBCRRLV-IBGZPJMESA-N	381.438	4.748	0	1	GJAF	
CCN(CC)CCCN(CC)CCCOc1ccnc2cc(Cl)ccc12	45353162	CZLRVTLYGSFQFD-UHFFFAOYSA-N	377.960	4.711	0	1	GJAF	
FC(F)(F)c1c(N2CC[C@H](c3ccccc3)C2)ccn2c(CC3CC3)nnc12	95575025	KOBHXKVGKGEKFN-INIZCTEOSA-N	386.421	4.695	0	1	GJAF	
O=C(O)c1cccc(Cc2ccc3c(ccn3Cc3cccc(C(=O)O)c3)c2)c1	95580513	LKIOHRBIZNQZHS-UHFFFAOYSA-N	385.419	4.677	0	1	GJAF	
OC1(c2ccc(Cl)cc2)C[C@@H]2CC[C@@H](C1)N2CCc1c[nH]c2ccccc12	101229753	NXGXYFWRVCUKFN-PMACEKPBSA-N	380.919	4.878	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(C(C)(C)Oc3ccc(Br)cc3)nc12	586995544	IOYIYIKHNNGVPJ-UHFFFAOYSA-N	380.673	4.996	0	1	GJAF	
COc1cc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2cc1Cl	587007104	MDPILQVENPWKER-UHFFFAOYSA-N	377.629	4.531	0	1	GJAF	
O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(F)cc3[nH]2)C[C@H]2CCCC[C@@H]21	587026887	MYDUBPDZJXFBQC-CCKFTAQKSA-N	383.492	4.838	0	1	GJAF	
CC(=O)NC1(c2nc3cc(Br)cc(Cl)c3[nH]2)CCC(C)CC1	587233734	BRUXFPVSHOLWSS-UHFFFAOYSA-N	384.705	4.520	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCOc3c(F)cccc32)[C@@H]1c1ccc(F)cc1	587331543	HUQZSWDOWUBGTO-OFNKIYASSA-N	394.373	4.707	0	1	GJAF	
CC[C@@]1(c2ncccc2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587334941	GEWDTMCOQVPXAV-NZQKXSOJSA-N	377.415	4.899	0	1	GJAF	
Cc1ccnc(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587339415	QELWIAOQIDUMKE-JTHBVZDNSA-N	377.415	4.595	0	1	GJAF	
CCC[C@H](N1CCCC1)[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587443124	LBLVSZGNWLYWMP-KJWPAHLWSA-N	391.511	4.603	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(Br)cccc1OC)CC2=O	587456883	SOSOYFQLHASIRH-KRWDZBQOSA-N	391.261	4.822	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc3ccc(OC)cc3nc1OC)CC2=O	587487043	CUZJVJWMCHWKIC-OAQYLSRUSA-N	393.439	4.617	0	1	GJAF	
CCn1c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)nc2ccccc21	587756867	MOLVEZCLIDQYBR-VOJFVSQTSA-N	388.284	4.581	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(-c3ccccc3)on2)N1	587796877	RAJGLTVVQAPERM-JEOXALJRSA-N	387.252	4.867	0	1	GJAF	
Cc1cc2c([nH]1)CC(C)(C)C[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587801402	FYNIEDMZLPVKCZ-YUNKPMOVSA-N	391.328	4.975	0	1	GJAF	
COc1cc(C)ccc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587805716	HIHGUOUPCFEDEU-BUXKBTBVSA-N	378.285	4.703	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@H]2c1cccc(OC)c1OCC(C)C	963256196	BQOQWMSSCGMJSU-HXUWFJFHSA-N	375.896	4.627	0	1	GJAF	
COc1cc(N(CC2CC2)c2ccc(C)c(C)c2)ccc1C(=O)[C@H]1C[C@H]1C(=O)O	1772643800	HYAQXBPDSJIQND-LEWJYISDSA-N	393.483	4.764	0	1	GJAF	
CC[C@H]1C[C@@]2(O)CC[C@@]34C[C@]35CC[C@H](NC)C(C)(C)[C@@H]5CC[C@H]4[C@]2(C)CC1=O	1857590141	XPUZCENIXIPXFZ-TZAIUORBSA-N	387.608	4.717	0	1	GJAF	
c1ccc(-c2ccc3nc(C4CCCCC4)c(CN4CCOCC4)n3c2)cc1	1857765323	KOGQHEINYNNBOH-UHFFFAOYSA-N	375.516	4.881	0	1	GJAF	
C[C@@H]1[C@@H](O)CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@H]5COC(=O)C5)CC[C@@]2(C)[C@@H]4CC[C@@H]13	2356700335	IKMZTNDBPDBMFA-NBRLBTGISA-N	386.576	4.959	0	1	GJAF	
CCOc1ccc2nc(NC(=O)[C@H](Cc3ccccc3)n3cccc3)sc2c1	5055259	ZCOZGMFIPWHMIM-IBGZPJMESA-N	391.496	4.919	0	1	GJAF	
CCCn1c2c(ccc1=O)[C@@H](NCCc1ccc(Cl)c(Cl)c1)CCC2	13743280	KDDRREHYUIWXQV-SFHVURJKSA-N	379.331	4.775	0	1	GJAF	
C[C@H]1Cc2c(-c3ccccc3)nc3c(c2CO1)CN(C(=O)C1CCCCC1)CC3	13817589	DVFUIOHUTUJUMZ-KRWDZBQOSA-N	390.527	4.675	0	1	GJAF	
CCCN1CCC(=O)N([C@@H](CSc2ccc(C)cc2)Cc2ccccc2)CC1	13830470	IEDPPOCSMNZONV-JOCHJYFZSA-N	396.600	4.643	0	1	GJAF	
CCOC1(OCC)[C@@H]2c3c(OC(C)C)cccc3[C@@H]([n+]3ccccc32)C1(C)C	27517983	YUVDIEMXTGCDFH-FCHUYYIVSA-N	382.524	4.605	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](CC(=O)Nc1ccc(Br)cc1)CC2	28826638	PUVXVAZJJKZTFM-CYBMUJFWSA-N	390.277	4.525	0	1	GJAF	
COc1ccc2c(c1C)C=C[C@]13O[C@@]4(OC(C)(C)[C@@H](C)[C@H]4O)[C@@H](C)[C@H]1CC[C@]23C	38837904	XANOSTKMMIEIMI-TVHHQFAESA-N	398.543	4.605	0	1	GJAF	
C[C@H](Nc1nccc([C@H]2CCCN(CCc3c[nH]c4ccccc34)C2)n1)C1CC1	40900236	XYDGXBHPJFOPKP-PXNSSMCTSA-N	389.547	4.590	0	1	GJAF	in-vitro
Cc1c(C(=O)C2CCN(C(=O)Nc3cccnc3)CC2)sc2ccccc12	43077879	IKZNUAHHJJXZDY-UHFFFAOYSA-N	379.485	4.732	0	1	GJAF	
O=C(Nc1ccncc1)C(=O)c1cn(-c2ccccc2Cl)c2ccccc12	45340153	XGEQADJSVBRHGE-UHFFFAOYSA-N	375.815	4.500	0	1	GJAF	
Cc1ccc2cc(CC3CCN(C(=O)c4cccc5cn[nH]c45)CC3)ccc2n1	49055770	AQTFMHORBULSPB-UHFFFAOYSA-N	384.483	4.514	0	1	GJAF	
On1nc(-c2ccccc2)c(C2CCNCC2)c1Cc1ccc2ccccc2c1	49087705	WIJGMOCZIKDOGC-UHFFFAOYSA-N	383.495	4.998	0	1	GJAF	
CN(c1ncc(-c2ccc(C(F)(F)F)cc2)o1)c1cccc2c1C[C@H](O)CC2	53298293	UGFZIPOTVFZOQX-MRXNPFEDSA-N	388.389	4.978	0	1	GJAF	
O=c1[nH]c(=O)n(CCCC[C@@H]2CC=C(c3ccccc3)CC2)c2cccc(F)c12	59114853	LCEAAICEVKTOMA-QGZVFWFLSA-N	392.474	4.883	0	1	GJAF	
O=c1cc2n(-c3ccccc3)nc(-c3ccccc3)nc-2cc1N1CCCCCC1	95579393	KSWVBFMPJRKFCW-UHFFFAOYSA-N	396.494	4.780	0	1	GJAF	
CCN(CC)CCNc1nc2c(-c3ccc(Cl)cc3)cnn2c2ccccc12	96933143	WDOQBULHCXQDIS-UHFFFAOYSA-N	393.922	4.957	0	1	GJAF	
CCc1nc(Nc2ccc([C@@H](C)C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1	143695103	OFISQNBGNCPVKB-GFCCVEGCSA-N	382.851	4.686	0	1	GJAF	
CC(C)c1ccnc(Oc2c(C3CCC3)ccc(-c3cnc(N)nc3)c2F)n1	212145109	NPIZLZONXYMBIT-UHFFFAOYSA-N	379.439	4.838	0	1	GJAF	
COc1ccc(C(C[C@H](C)[C@H](C)CO)c2ccc(OC)c(OC)c2)cc1OC	238773319	LUBQXODHIQUWKO-JKSUJKDBSA-N	388.504	4.508	0	1	GJAF	
Cc1cccc(NC(=O)Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)n1	586996762	PNDHRRCGVWRLQJ-UHFFFAOYSA-N	393.446	4.639	0	1	GJAF	
CS(=O)(=O)c1ccc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1	587049544	MPODEYUMXRSWPC-QWRGUYRKSA-N	381.284	4.544	0	1	GJAF	
Cc1cc(Cl)ccc1OCCCc1nc2ccnc(Br)c2[nH]1	587065944	FXKWLDTZQXTUCV-UHFFFAOYSA-N	380.673	4.694	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc([C@@H](C)Cc3cccc(C(F)(F)F)c3)[nH]c2c1	587111999	CLGDYFURACMMAT-LBPRGKRZSA-N	396.434	4.722	0	1	GJAF	
Cc1ccc2c(ccc3nc(Cc4ccc(NC(=O)c5cnoc5C)cc4)[nH]c32)n1	587244913	PFSAFMOXYGQWEZ-UHFFFAOYSA-N	397.438	4.559	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(-c3ccccc3)nc3c(C)cccn13)O2	587393452	GPRICMOFKBOHDF-FQEVSTJZSA-N	383.451	4.907	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1coc3ccc(O)cc13)O2	587407169	ALTWTSXBDUKKBM-DEOSSOPVSA-N	385.419	4.938	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1-c1ccc(OC)cc1)CC2=O	587471437	QEAJZSLSVAWSLD-QFIPXVFZSA-N	377.440	4.851	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@H]([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C1	587517278	KIJAKGCHPKZLTC-QMHKHESXSA-N	385.504	4.546	0	1	GJAF	
C[C@](Cl)(c1ccccc1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587546276	VKYOTEHXZOYSSS-BWAGFHJFSA-N	380.827	4.877	0	1	GJAF	
O=C(c1ccco1)c1c(C(F)F)[nH]c2c1c(Br)cc1n[nH]cc12	587622300	ISEMFLSADIXYLI-UHFFFAOYSA-N	380.148	4.568	0	1	GJAF	
CCOc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F	587724195	FSWUKHRQCLAPJU-WYRIXSBYSA-N	396.275	4.924	0	1	GJAF	
CCOc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OC	587802672	SZYPGRGOUZYRBC-BBATYDOGSA-N	394.284	4.619	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3scnc3c2)N1	587858760	UDSYPJRGRAYBBA-VVVCHXIZSA-N	377.282	4.822	0	1	GJAF	
Oc1cc(-c2cccc(F)c2)c(O)n1CC1CCN(Cc2ccc(F)cc2)CC1	587946933	NQOYCTSBBVAAFX-UHFFFAOYSA-N	398.453	4.757	0	1	GJAF	
O=S(=O)(O)c1ccc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c2c1	587951337	YNXXVEDGTIAETL-RAXLEYEMSA-N	392.436	4.772	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1cc(Cl)ccc1OC(F)F)N(C)[C@@H](C)C2	962625130	LNUNDMDEWKCEOT-WLRWDXFRSA-N	397.849	4.924	0	1	GJAF	
c1ccc(-c2cccc3c2[C@@]2(CCCc4c2cnn4-c2ccccn2)NCC3)cc1	962667830	MHMGEZQBLDLZPM-SANMLTNESA-N	392.506	4.660	0	1	GJAF	
CC[C@@H](C)n1nc(C)c(Cl)c1[C@H]1NCCc2cnc3c(OC)cccc3c21	963046249	IWEYKGFQRQPXBX-ODXCJYRJSA-N	384.911	4.608	0	1	GJAF	
CCOC(=O)CC[C@@]1(c2ccc(Cl)cc2)NCCc2cccc(Cl)c21	963390402	IZUJSCUEXISPFW-FQEVSTJZSA-N	378.299	4.726	0	1	GJAF	
COC(=O)c1c(NC(=O)NC23CC4CC(CC(C4)C2)C3)sc2c1CCCC2	1857539590	KGXFPOQNZRQJAA-UHFFFAOYSA-N	388.533	4.504	0	1	GJAF	
C[C@H](NC(=O)Nc1ccccc1)c1onc(-c2ccc(Cl)cc2)c1C(=O)O	2356302087	LONFRJICPFIJBJ-NSHDSACASA-N	385.807	4.576	0	1	GJAF	
O=C1O[C@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1cc(Cl)cc(Cl)c1	13740663	DFHHBLPOXVRUDS-QGZVFWFLSA-N	389.238	4.565	0	1	GJAF	
CC(=O)c1cccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1	13740877	LZBWQSMPSLARFG-UHFFFAOYSA-N	396.462	4.818	0	1	GJAF	
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4n3C)cc2)n1	43058874	FHQWSFMPRITQCW-UHFFFAOYSA-N	395.466	4.615	0	1	GJAF	
O=C1[C@H](Cc2ccccc2)NC/C=C/C[C@H](c2ccco2)N1Cc1ccccc1	61949614	FEOKNKSGMNNDFL-CLALVQGDSA-N	386.495	4.510	0	1	GJAF	
C[C@H]1[C@@H]2Cc3ccc(O)c(Br)c3[C@]1(C)CCN2Cc1ccccc1	100720076	WHEMVNOXXPKYIS-XXHMAFKTSA-N	386.333	4.879	0	1	GJAF	
CC(C)OC(=O)/C=C\n1cnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1	115891936	HKHMAKJCLQJSQN-QXMHVHEDSA-N	383.835	4.813	0	1	GJAF	
[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(F)cc3)o2)[C@H](C)O)c(C)c1Cl	146534544	ZYLUAIRGNHGJFV-APPDUMDISA-N	386.814	4.922	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCC(=O)N1Cc1cccc(-c2cccnc2)c1	167765429	WXCVSMURHJJWEM-FQEVSTJZSA-N	388.467	4.630	0	1	GJAF	
CSc1nc(-c2ccnc(N[C@H]3CC[C@H](O)CC3)c2)c(-c2ccc(F)cc2)[nH]1	261163876	RIUIKECKXLBHOP-QAQDUYKDSA-N	398.507	4.715	0	1	GJAF	
Cn1cc(-c2ccncc2)c(-c2ccc(OCB3C=Cc4ccccc4N3)cc2)n1	473098130	FIVBHMKUNLXAFC-UHFFFAOYSA-N	392.271	4.737	0	1	GJAF	
CC(=O)Nc1cc(-c2nc3cc(C)cc(C(=O)O)c3[nH]2)ccc1-c1ccccc1	474606211	HSKWYLKUVPWYSA-UHFFFAOYSA-N	385.423	4.862	0	1	GJAF	
Oc1ccc(C2(c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)CCOCC2)cc1	586913034	KREUTKUMMISAHP-UHFFFAOYSA-N	380.341	4.523	0	1	GJAF	
Brc1cc2[nH]c(C3CC4(COC4)C3)nc2cc1OCc1ccccc1	586915901	JESABMXBZWVRJQ-UHFFFAOYSA-N	399.288	4.798	0	1	GJAF	
N[C@H](N=O)c1ccc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1	587149024	FTZOCMYPFMBGNC-WOJBJXKFSA-N	394.381	4.733	0	1	GJAF	
C[C@]1(c2ccc3c[nH]nc3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587346023	KUZVKXGNPPJHIW-FYYLOGMGSA-N	388.398	4.682	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC=C(NNc3ccc(Cl)cc3)C1)O2	587380240	RFSXZAGATNYSPP-OAQYLSRUSA-N	383.879	4.619	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(F)ccc(Br)c1Cl)[C@@H](C2)C3=O	587422817	FZAWPYNSUFSSIC-XYZCENFISA-N	397.627	4.739	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(Cl)nc(Cl)nc1Cl)CC2=O	587459556	DCJXVDLYCBXYEC-NSHDSACASA-N	387.650	4.801	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc(C(C)=O)cc(C(C)=O)c1)CC2=O	587488282	ISCPOJUWQDNJNG-QHCPKHFHSA-N	380.440	4.631	0	1	GJAF	
CCCOc1ccc2c(c1)[C@@]1(CCO2)CC(=O)c2ccc3c(c2O1)CCCC3	587535528	KJHMXDJGFQMWNP-XMMPIXPASA-N	378.468	4.997	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCNc1cc(Cl)ccc12	587551698	IQAVKJGTIMCXMN-KNQAVFIVSA-N	393.826	4.718	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)c(F)c(F)c1F	587559135	WEYCKVIXQKKNRL-VLIAUNLRSA-N	390.288	4.652	0	1	GJAF	
Cc1ccc2oc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2n1	587588597	UEBDQHWEWUFKEA-OFNKIYASSA-N	387.391	4.719	0	1	GJAF	
Cc1cc2c([nH]1)CC(C)(C)C[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589748	QMHJYAJLKDRNNU-GBXCKJPGSA-N	389.451	4.858	0	1	GJAF	
COc1cccc([C@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587602444	XSZJKTYKZBRHJM-QPPBQGQZSA-N	388.419	4.668	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2c(c1)NCCS2	587620096	XCTDBVUGTDJCCB-SIKLNZKXSA-N	391.448	4.613	0	1	GJAF	
O=C(O)Cc1c(-c2cc(Br)ccc2O)[nH]c2cc(Cl)c(F)cc12	587628984	XCRVZUWBNSYHMY-UHFFFAOYSA-N	398.615	4.723	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)cccc2N(C)C)N1	587696399	UEKHEKSFOQDGDZ-MLCYQJTMSA-N	397.719	4.931	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCOc3cc(F)ccc32)N1	587735389	UHLCZTYRCSGNPI-WLRWDXFRSA-N	394.259	4.678	0	1	GJAF	
CCc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC	587809243	RZFUURZHFZRCMD-JEOXALJRSA-N	378.285	4.783	0	1	GJAF	
CCc1nc2c(s1)[C@]1(CCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587859379	WJOGZVBUGVYORM-MLCYQJTMSA-N	395.341	4.721	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Nc1cc(F)cc(F)c1	587861024	KGDFZJMKXZMBHQ-UHFFFAOYSA-N	397.303	4.936	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1ccc(Br)c(C)c1)N(C)[C@H](C)C2	962644559	YTRDDNYZQSRKCM-YJYMSZOUSA-N	390.321	4.741	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(CNC(=O)OC(C)(C)C)o2)N1	962944986	IKSCZALETYYZTJ-QKKBWIMNSA-N	395.503	4.799	0	1	GJAF	
Cc1cc(C)cc(CC[C@]2(C3CCC3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1	963025332	JTWMIAKGGANQCN-RXFWQSSRSA-N	388.555	4.985	0	1	GJAF	
CN(C)CCCCOc1ccc([C@H]2c3ccc(F)cc3C[C@H]3CCCN23)cc1	963110361	MVKGFULEOFTCFU-QPPBQGQZSA-N	382.523	4.656	0	1	GJAF	
c1ccc(COc2ccc3[nH]c4c(c3c2)CCN[C@]42CCOC3(CCC3)C2)cc1	963818118	QOGMEIGQMHPEHN-VWLOTQADSA-N	388.511	4.821	0	1	GJAF	
COc1cc(Cl)ccc1O[C@@]1(C)CCN(Cc2ccccc2OC(F)F)C1	61904720	SBLIEMPKHYHOEF-FQEVSTJZSA-N	397.849	4.993	0	3	GJAF	
O=C(Nc1cccc(Cl)c1)O[C@@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1	205707973	FOHCVSGHEHTGKJ-JNAXZKDPSA-N	376.884	4.602	0	3	GJAF	
CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=N)CC[C@H](C)C3	2523206	GJOHDNJVLPEYGS-ZDUSSCGKSA-N	397.569	4.697	0	1	GJAF	
CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccc(O)cc12	3950148	KFKGRKGKOJKTPF-UHFFFAOYSA-N	376.500	4.673	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccccc2)[C@H]1C(=O)NCc1ccccc1N	4080418	HHLDMTHBWQFBMB-VXKWHMMOSA-N	379.504	4.599	0	1	GJAF	
Cc1ccc([C@@H](OC[C@@H](O)CN[C@H](C)c2ccccc2)c2ccccc2)cc1	12531588	UTLMVRAUAPUKKC-YNJKOYDBSA-N	375.512	4.813	0	1	GJAF	
CC(C)C[C@H]1C[C@]2(CC[C@@]3(C(C)C)C[C@@H]23)Oc2c(C=O)c(O)c(C=O)c(O)c21	15210029	DRQVGVASTZKOLP-WCQWESQNSA-N	386.488	4.830	0	1	GJAF	
Fc1ccc(CCN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1	26291698	WKLBFENBPOHLAL-DQEYMECFSA-N	388.530	4.911	0	1	GJAF	
O=S(=O)(c1ccccc1)C1(CCCN2CC[C@H](c3ccccc3)C2)CCC1	28571241	PJRGVOUAMJUVDM-NRFANRHFSA-N	383.557	4.653	0	1	GJAF	
O[C@@H]1C(Cl)=CC=C([C@H](c2ccc(Cl)cc2)C(Cl)(Cl)Cl)[C@H]1O	33727127	GSABQSGIWIDCHM-YNEHKIRRSA-N	388.505	4.578	0	1	GJAF	in-vitro
Cc1cc(NC(=O)c2ccco2)ccc1O[C@H]1CCN(Cc2ccc(F)cc2)C1	45191632	NTECITTUYGQZGH-FQEVSTJZSA-N	394.446	4.633	0	1	GJAF	
C[C@@H]1CCCN1CCc1ccc(C2=CC[C@H]3CN(C(=O)C4CCCC4)C[C@@H]23)cc1	45495349	GTGSXNOVBVKEGX-HFRGRHLUSA-N	392.587	4.765	0	1	GJAF	
O[C@@H](c1ccc(OCc2ccc(OCCN3CCCCC3)cc2)cc1)C1CC1	66258359	KBZTXIHJJWJRPI-XMMPIXPASA-N	381.516	4.574	0	1	GJAF	
COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCN2CCCCC2)c1	71295546	MFPWLXKLEDRKJX-UHFFFAOYSA-N	378.472	4.882	0	1	GJAF	
Cc1ccc2oc(=O)cc(CC(=O)Nc3nc4ccc(Cl)cc4s3)c2c1	71334607	PUYLZPCHDHUZBF-UHFFFAOYSA-N	384.844	4.546	0	1	GJAF	
COc1c2c(cc3c1[C@H](OC)[C@H](OC)[C@H](c1ccccc1)O3)OC(C)(C)C=C2	86005101	KJAYHWJUSXOBJV-ILWGZMRPSA-N	382.456	4.716	0	1	GJAF	biogenic
C[C@H](C(=O)Nc1ccc([C@H]2CCCNC2)cc1)c1cccc(OC(F)(F)F)c1	117725522	ARNXGGGEIAZNOF-YOEHRIQHSA-N	392.421	4.794	0	1	GJAF	
COc1ccc2c(c1)c1c(n2CCCOc2ccc(Cl)cc2)CCN(C)C1	169350502	PHGKOSODHRRQSZ-UHFFFAOYSA-N	384.907	4.760	0	1	GJAF	
O=C(O)/C=C\c1ccccc1-c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	586881304	VVPRNDQMDAHKAI-WAYWQWQTSA-N	382.725	4.880	0	1	GJAF	
O=C1c2ccccc2-c2cc([C@H]3COc4ccccc4O3)nc3ccc(O)c1c23	586992828	YFSCBJSANZSUSB-OAQYLSRUSA-N	381.387	4.664	0	1	GJAF	
COc1cc(Cl)ccc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587067063	ZWNCGLWKRITBST-UHFFFAOYSA-N	377.700	4.941	0	1	GJAF	
Clc1ccc(C2(c3nc4ccc(CN5CCOCC5)cc4[nH]3)CCC2)cc1	587073733	KVBFGYZVQROVOS-UHFFFAOYSA-N	381.907	4.519	0	1	GJAF	
Fc1cnc(Cl)c2[nH]c(/C=C/c3cccc(I)c3)nc12	587184384	RNEYFINBORMPFA-SNAWJCMRSA-N	399.594	4.525	0	1	GJAF	
Oc1ccc(Nc2cccc(-c3nc4ccnc(Br)c4[nH]3)c2)cc1	587242271	PDFFWJMQNKHVQI-UHFFFAOYSA-N	381.233	4.837	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3cc(F)ccc3C2)[C@@H]1c1ccc(F)cc1	587340653	YOTLADJCMCTGKB-ISKFKSNPSA-N	392.401	4.957	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc4oc5cc(N)ccc5c4c1)[C@@H](C2)C3=O	587433040	MJAOCSPHKFOLQR-MHECFPHRSA-N	385.419	4.840	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(Br)cc1)CC2=O	587457996	OZULKNABGGGEDH-IBGZPJMESA-N	375.262	4.988	0	1	GJAF	
CCOC(=O)c1ncc(Cl)cc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587497025	DSTHFAGCIOSWSL-JOCHJYFZSA-N	399.874	4.671	0	1	GJAF	
CC(=O)OC[C@@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587503616	VNHPGBHCWSVOKM-JOCHJYFZSA-N	384.859	4.643	0	1	GJAF	
Cc1ccc(C(=O)N2CCC3(CC2)CC(=O)c2ccc4c(c2O3)CCCC4)cc1	587512449	DJAPSONSLKAGSO-UHFFFAOYSA-N	389.495	4.514	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ncc(Cl)cc1Cl	587543953	CQNFNTBKIIFVJC-KXBFYZLASA-N	388.206	4.797	0	1	GJAF	
C[C@]1(c2cc3c(s2)CCC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587617495	JUKWQURBNPUIHJ-SIKLNZKXSA-N	378.449	4.819	0	1	GJAF	
Cc1c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C(C)(C)C	587763824	MUMCSVPEECNVQE-JEOXALJRSA-N	394.332	4.646	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3cccnc3)CCC2)N1	587778280	MAXVYGFLTPKFMP-ZUOKHONESA-N	387.296	4.980	0	1	GJAF	
Cc1ccc2nc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)[nH]c2c1	587801261	FJCAYCLYVIACJC-WLRWDXFRSA-N	388.284	4.571	0	1	GJAF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	587960742	BBULIMFRXUMCCQ-HTQZYQBOSA-N	375.188	4.502	0	1	GJAF	
Fc1cc([C@@H]2NC3(CC3)Cc3ccc(Br)cc32)ccc1-n1cccn1	961748169	ITCBORMXRHCXSE-IBGZPJMESA-N	398.279	4.542	0	1	GJAF	
Cc1ccc(CC[C@@]2(C3CCCC3)NCCc3ccc(C(=O)N(C)C)cc32)cc1	962923566	IDAIULVGMFQEEF-SANMLTNESA-N	390.571	4.861	0	1	GJAF	
O=C(NCCCCc1ccccc1)c1cccc(NC(=O)C2CCCCC2)c1	61936302	UIQQKKXRRQRURF-UHFFFAOYSA-N	378.516	4.958	0	3	GJAF	
CC(C)(C)OC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12	13672407	HMWLVWDNIQJWLF-UHFFFAOYSA-N	385.811	4.538	0	1	GJAF	
O=C1NC[C@@H](c2ccccc2)C12CCN(C1(c3ccccc3)CCCCC1)CC2	13982661	NIYJVXAHKUYVGS-QHCPKHFHSA-N	388.555	4.842	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4C(=O)c4ccc[nH]4)[C@H]3CC[C@H]12	26388484	OWMWQKPUPFZUNE-CVDHQYDJSA-N	382.548	4.677	0	1	GJAF	
CCN1CCN[C@H](c2ccc(OC)cc2Cl)[C@@H]1c1ccc(OC)cc1Cl	26400560	JCWMUPFHIMAXSF-UXHICEINSA-N	395.330	4.718	0	1	GJAF	
C[C@]12CC[C@@H]3[C@H](CC4(CC4)C4=CC(=O)CC[C@@]43C)[C@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1	26489575	JTNMEYPROBSWNA-WOCRWMBUSA-N	380.528	4.840	0	1	GJAF	
COc1cccnc1C(=O)c1oc2cc(-c3cccc(F)c3)cc(O)c2c1C	28376028	MRNLJZLUJBLRKL-UHFFFAOYSA-N	377.371	4.888	0	1	GJAF	
Fc1cc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2cc1F	30792648	GXHHGVQGBPFGGF-UHFFFAOYSA-N	397.454	4.651	0	1	GJAF	
CC(C)Cc1ccc([C@@H](C)C(=O)N2CCN(/C=C/c3ccccc3)CC2)cc1	31821264	UEWFAZWVKGZFRY-QZMUEMGWSA-N	376.544	4.804	0	1	GJAF	
CS(=O)(=O)c1ccc([C@@H]2Sc3ccccc3C(=O)N2c2ccccc2)cc1	43023214	AQSYWWXIPBNUSM-NRFANRHFSA-N	395.505	4.541	0	1	GJAF	
CCC(CC)c1nc2c(NCc3cccs3)ncnc2n1C[C@@H]1CCCO1	82178154	PHLZGMDQNUXSHA-HNNXBMFYSA-N	385.537	4.583	0	1	GJAF	
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4C=C(O)[C@H]5C[C@H]5[C@]4(C)[C@H]3CC[C@]12C	100738391	QSCGAVYHYGPGTM-ZUFVBQCHSA-N	384.564	4.512	0	1	GJAF	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccs2)C2=C(O)CCCC2=N1	104003980	LDEMAVYVNUKMNO-FQEVSTJZSA-N	379.485	4.898	0	1	GJAF	
CCOc1cc(/C=C2/SC(=O)NC2=O)ccc1OCCC1CCCCC1	115796255	BMUPFRYAPBKNJJ-QGOAFFKASA-N	375.490	4.758	0	1	GJAF	
O=C1Cc2ccccc2N1C1CCN([C@H]2CC[C@@H]3CCCc4cccc2c43)CC1	143575712	SZKWDIATUVLAAW-CYFREDJKSA-N	386.539	4.995	0	1	GJAF	in-vitro
CCCN(C(=O)c1ccccc1)[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	169324210	KIIZQXILBIAZFT-XXBNENTESA-N	387.527	4.782	0	1	GJAF	
O=NCc1ccc2[nH]c([C@@H]3C(=O)Nc4c(Br)cccc43)c(N=O)c2c1	169729504	LZJUCPQCFXIBIX-CYBMUJFWSA-N	399.204	4.679	0	1	GJAF	
CCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)N(CCO)CCO	231934454	HVEFQBBVYPUGOM-AVHBIOJASA-N	391.596	4.945	0	1	GJAF	
COc1ccccc1CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1	299837320	PZWPULDQDGYBBY-UHFFFAOYSA-N	387.523	4.843	0	1	GJAF	
Fc1cc(C(F)(F)F)c2[nH]c([C@H]3CS[C@@H](Cc4ccccc4)N3)nc2c1	587042394	TUEAQGXZPAZYNY-CABCVRRESA-N	381.398	4.667	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3cc(NC(=O)C(C)C)ccc3Cl)[nH]c2c1	587050771	MGRFNNMXXMGFFM-UHFFFAOYSA-N	385.851	4.655	0	1	GJAF	
Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2ccc(Br)c(F)c2[nH]1	587117247	QYNWQWCTOQNZBJ-UHFFFAOYSA-N	397.557	4.537	0	1	GJAF	
C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cccc(C(F)(F)F)c4[nH]3)cc2N1	587127095	RMUIKNCQQCCYHI-CPCISQLKSA-N	389.303	4.753	0	1	GJAF	
O=C(O)c1ccc(F)c(-c2ccc(-c3nc4cncc(Cl)c4[nH]3)c(F)c2)c1	587138743	SZUMTCHBZYIMFQ-UHFFFAOYSA-N	385.757	4.922	0	1	GJAF	
O=C(CCc1ccc(Cl)cc1)c1c(CO)oc2cc(Br)cnc12	587276986	VVOOVKYLVVVKJA-UHFFFAOYSA-N	394.652	4.552	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(-c3ccccc3OC)no1)CC2=O	587487847	XKLGKCUFAKQGKW-HXUWFJFHSA-N	379.412	4.715	0	1	GJAF	
O=C1C[C@@](c2cccc(F)c2)(C2CCNCC2)Oc2c1ccc1c2CCCC1	587503033	KIYIPSQFZQQLCJ-DEOSSOPVSA-N	379.475	4.565	0	1	GJAF	
O=C1C[C@]2(CC[C@H]3CN(Cc4ccccc4)C[C@@H]32)Oc2c1ccc1c2CCCC1	587518104	AVLXCSOVRHQGMA-CHZKFRDHSA-N	387.523	4.811	0	1	GJAF	
CCCC[C@]1(CCCCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587604644	UYSSDPKRDLPNAD-NFBKMPQASA-N	398.455	4.928	0	1	GJAF	
CCCCc1c(-c2c(O)cc(OC)c(Cl)c2O)[nH]c2c(C(=O)O)cccc12	587637836	FMWXXYRTGZQCJK-UHFFFAOYSA-N	389.835	4.949	0	1	GJAF	
CC(C)Oc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587791118	IIFRWCXFUCWXEH-CWTRNNRKSA-N	378.285	4.999	0	1	GJAF	
COc1ccc(/C=C/[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587809004	PIMYZWZWLIEXGD-CNNJFTRNSA-N	376.269	4.886	0	1	GJAF	
COc1cccc(Cc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)c1	587930066	GJKGEWYXEUWQLB-UHFFFAOYSA-N	389.293	4.960	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N1	962940313	AITNXBRSGQMEHD-HEXHBIBGSA-N	395.547	4.849	0	1	GJAF	
Fc1cccc2c1[C@H](c1nc3ccc(Br)cc3[nH]1)N1CCC[C@H]1C2	963106414	ROUZOLZGEBVJQK-SCLBCKFNSA-N	386.268	4.574	0	1	GJAF	
O=C(O)CC[C@]1(c2ccc(Cl)cc2)NCCc2c(Cl)cc(Cl)cc21	963121405	LDZUSXYRHIJZJH-GOSISDBHSA-N	384.690	4.901	0	1	GJAF	
COC(=O)CC1(NC(=O)/C=C/C2=C(Cl)c3ccccc3CC2)CCCCC1	1857557016	KFJURWQMTLBRSL-VAWYXSNFSA-N	387.907	4.521	0	1	GJAF	
COc1ccc(CN[C@@H](Cc2ccccc2)C(=O)O)cc1-c1cccc(Cl)c1	1857572941	CBDSPCUCGKLXJH-NRFANRHFSA-N	395.886	4.801	0	1	GJAF	
CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3ccc(F)cc3s2)cc1	1857773909	DBOZSQADHKXEPM-KPKJPENVSA-N	390.505	4.636	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NC[C@H](O)CC	4212337	IYLMKVJIZRRUOL-BAGYTPMASA-N	388.552	4.711	0	1	GJAF	
CC1=CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1	4491418	MCTDXPDDZLFJHR-HWXYTADMSA-N	382.500	4.941	0	1	GJAF	endogenous,in-man
Fc1ccc2c(C3CCN(CCCN4CCc5ccccc5C4)CC3)c[nH]c2c1	34035160	IVAFCEYIMKCAJY-UHFFFAOYSA-N	391.534	4.935	0	1	GJAF	
O=C(O)c1cccc(-c2nnc3ccc(Sc4ccc(F)cc4F)cn23)c1	38279384	WTTVVGWMADFBKP-UHFFFAOYSA-N	383.379	4.524	0	1	GJAF	
Cc1cc(=O)oc2cc(OCc3nnc(Nc4ccc(Cl)cc4)s3)ccc12	38797038	DMIWQZTVROPWJW-UHFFFAOYSA-N	399.859	4.929	0	1	GJAF	
O=C(O)c1ccc(-c2cnc([C@@H](O)CCCCCCc3ccccc3)o2)nc1	40810616	WEVAVNZTBMYBJH-IBGZPJMESA-N	380.444	4.661	0	1	GJAF	
CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1	53022004	NKJRRVBTMYRXRB-GGAORHGYSA-N	379.504	4.790	0	1	GJAF	in-vivo
c1cnc(OC2CCN(c3cc4ccccc4cn3)CC2)c(C2CCOCC2)c1	96168971	DGQIQSNOQIDZED-UHFFFAOYSA-N	389.499	4.572	0	1	GJAF	
COC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@@H]1c1ccc(OC)c(O)c1	103232699	HILBWOZKPUQKAV-OAQYLSRUSA-N	376.408	4.525	0	1	GJAF	
O=C(Nc1sc2c(c1C(=O)Nc1ccccn1)CCCC2)c1ccccc1F	103239381	KMIQXLBYQPRXHN-UHFFFAOYSA-N	395.459	4.666	0	1	GJAF	
O=C(Cc1ccccc1)Nc1ccc(CCOc2ccccc2-c2c[nH]cn2)cc1	117482304	UGJSPCDPWVQJIE-UHFFFAOYSA-N	397.478	4.879	0	1	GJAF	
COc1cc2cc(-c3ccc(F)cc3)n(Cc3cccc(C(=O)O)n3)c2cc1F	169701324	YXPWKAMVDKTKQV-UHFFFAOYSA-N	394.377	4.737	0	1	GJAF	
CC(C)(C)c1cc(Nc2nc(Nc3ccccc3)ncc2Br)n[nH]1	203004560	KVCSVQWWRYIGEL-UHFFFAOYSA-N	387.285	4.747	0	1	GJAF	
COc1cc(F)cc(N(CC2CC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1	204167897	BMTRLYMQWMETEI-UHFFFAOYSA-N	389.434	4.716	0	1	GJAF	
O=[S@](Cc1nc2cc(Cl)ncc2[nH]1)C(c1ccccc1)c1ccccc1	586961641	WSVVQXYSNFZADI-AREMUKBSSA-N	381.888	4.650	0	1	GJAF	
CCO[C@H](C)c1nc(C)c(-c2nc3cc(C(=O)OC)cc(Cl)c3[nH]2)s1	587015085	WXHLWIOGDAJUKO-SECBINFHSA-N	379.869	4.532	0	1	GJAF	
Cc1nc(-c2c[nH]cc2-c2nc3c(Br)cnc(Cl)c3[nH]2)cs1	587022166	VJOSDIRJAAERHX-UHFFFAOYSA-N	394.685	4.801	0	1	GJAF	
COC(=O)c1cccc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c12	587137603	CFPZJRIKHNRXPE-UHFFFAOYSA-N	383.604	4.572	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1)C(C)(C)C	587205386	QOMQRTBKMFHWQP-QMMMGPOBSA-N	389.393	4.601	0	1	GJAF	
CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cc(C(=O)O)c(F)cc2[nH]1	587247451	MINCJZTYJSPIRY-UHFFFAOYSA-N	391.402	4.815	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1sc(-c3ccc(C)n3C)nc1C)O2	587411517	CTIYNVWLEDOQJC-OAQYLSRUSA-N	381.501	4.537	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(OCC)cc3c1O[C@H](C)C3)CC2=O	587491205	NUJXJQDWSHOZHH-ASSNKEHSSA-N	382.456	4.773	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCCC2)cc1	587585052	CFMHPCSXCGZZMN-XUZZJYLKSA-N	387.435	4.695	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=COc3ccc(Cl)cc32)N1	587697133	LYIWXSNRFUYFQR-MLCYQJTMSA-N	394.671	4.926	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3nc(Cl)ccc32)N1	587702747	FEWNGWGDDQKZRY-MGNBDDOMSA-N	395.703	4.751	0	1	GJAF	
CCN(CC)c1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)o1	587743417	WNZWMQFOLFPOBZ-VOJFVSQTSA-N	381.289	4.651	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cccnc2)N1	587774967	OWSNLBNYCAUWJZ-SPLOXXLWSA-N	397.291	4.809	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2n[nH]cc2-c2ccccc2)N1	587792300	HTVMKTJDTWCEJP-WLRWDXFRSA-N	386.268	4.602	0	1	GJAF	
CCC1(CC)[C@H](OC)[C@H](C)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587812972	SSGLMLUSFZNBRC-GTHVPZFQSA-N	384.333	4.789	0	1	GJAF	
CCC(=O)C[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587814204	RUWQNNRFXXTSEN-RBZFPXEDSA-N	390.296	4.735	0	1	GJAF	
COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1SC	587848730	XREIFBSYECAJJS-MGNBDDOMSA-N	396.325	4.942	0	1	GJAF	
N=[S@](=O)(O)c1ccc(-c2ccc(-c3ccc([S@](=N)(=O)O)cc3)cc2)cc1	653687412	BBRAYSOSKRWLLD-UHFFFAOYSA-N	388.470	4.778	0	1	GJAF	
Cc1cc2c(cc1F)[C@@H](C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)NCC2	962295247	CRUFYNOXLNUONR-NHCUHLMSSA-N	384.495	4.977	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1c(F)cccc1C(F)(F)F)N(C)[C@@H](C)C2	962632076	OMHRRTKXQWEQSB-BBATYDOGSA-N	383.385	4.828	0	1	GJAF	
CC1(C)CC(Nc2nc[nH]n2)=C[C@]2(C1)NCCc1cccc(-c3ccccc3)c12	962656440	AXPNYXBBIBLDHW-XMMPIXPASA-N	385.515	4.629	0	1	GJAF	
Cc1ccnc2c1CCN[C@]2(C[C@H]1CC[C@@H](C(=O)O)CC1)c1cccc(Cl)c1	963078520	YAGCSUPSWJIEHW-SAHWJRBASA-N	398.934	4.714	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@]1(C2)NCCc2c(Cl)cc(Cl)cc21	963126223	VPOIFJUUOUTIJN-CYFODOTGSA-N	397.346	4.754	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)[C@H](C)N1CCCc2cc(C)ccc21	963579867	JQBVZKYLFJOUCV-DPOKWSEZSA-N	394.559	4.603	0	1	GJAF	
Cc1nnc([C@@H](CC(=O)O)c2cccc(-c3ccccc3OC(F)(F)F)c2)o1	1772648273	BATYLQRBMYOACZ-HNNXBMFYSA-N	392.333	4.550	0	1	GJAF	
CC(C)c1ccc(NC(=O)N[C@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4[C@H]2C)cc1	206044675	IJPSKLQHSJIYIF-OTXOCUIESA-N	397.563	4.891	0	3	GJAF	
C[C@]12C[C@H](c3ccccc3O1)N(C(=O)c1ccco1)C(=S)N2c1ccccc1	4821874	WYSHBFHFJNIXIG-VGOFRKELSA-N	390.464	4.767	0	1	GJAF	
Cc1csc2nc(Cc3ccc(C(=O)c4cccc(N=O)c4)cc3)oc(=O)c12	6523543	IEIOMVQOSIIOLW-UHFFFAOYSA-N	390.420	4.778	0	1	GJAF	
Cc1c(C)n(Cc2ccc(F)cc2)c2ccc(C(=O)NCc3ccco3)cc12	6913390	JZXJHPKFOHDMEK-UHFFFAOYSA-N	376.431	4.969	0	1	GJAF	
CCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12	13553426	YFMXMTCCQRITRO-UHFFFAOYSA-N	393.318	4.723	0	1	GJAF	
O=C(NCC/C=C/c1ccccc1)c1ccccc1CN1Cc2ccc(O)cc2C1	13589148	RFJCJLUNCJFTQZ-UXBLZVDNSA-N	398.506	4.741	0	1	GJAF	
CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1C(=O)OC(C)C	13613045	WYDNNTDOTHTKMT-UHFFFAOYSA-N	383.488	4.750	0	1	GJAF	
Cc1ccn(-c2cc(F)ccc2C(=O)N2Cc3cccnc3Nc3ccccc32)n1	28568823	IXSIYIKKXPPUNR-UHFFFAOYSA-N	399.429	4.619	0	1	GJAF	
CCCC(=O)Oc1c(OC)c(OC)c(OC(=O)CCC)c2cc(C)c(C)cc12	29315379	XHSDLVHFYDBUFR-UHFFFAOYSA-N	388.460	4.885	0	1	GJAF	
O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)cc2)no1	35281099	HZVQRAMACLKZKO-GOSISDBHSA-N	397.862	4.523	0	1	GJAF	
COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccncc2[nH]1)C1CC1	35815336	XVRMBKTWYOUVHL-QHCPKHFHSA-N	382.479	4.762	0	1	GJAF	
C[C@]1(C(=O)O)CCC[C@]2(C)c3cc(OCCN4CCCCC4)ccc3CC[C@@H]12	40916727	FTENGZBAVRYBAK-JRFVFWCSSA-N	385.548	4.646	0	1	GJAF	
COc1cc2c(cc1Cl)CCN(C)[C@H]2Cc1ccccc1Br	45256660	XKXMXROWZSHKKQ-KRWDZBQOSA-N	380.713	4.883	0	1	GJAF	
FC(F)(F)c1ccc(CNc2nnnn2-c2cccc(Cl)c2Cl)cc1	71331113	YUPDBYJLMLOBGH-UHFFFAOYSA-N	388.180	4.600	0	1	GJAF	
Cc1ccc(-c2csc(N[C@@H](CC(C)C)C(=O)NCC(F)(F)F)n2)cc1	82195332	VOCQMBQRHVIBBB-AWEZNQCLSA-N	385.455	4.624	0	1	GJAF	
CNC(=O)C(C)(C)[C@@H](c1ccc(Nc2ccc(Cl)cc2)cc1)n1ccnc1	95562276	UQQAUGSCZCQMBX-LJQANCHMSA-N	382.895	4.642	0	1	GJAF	
COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCC(C)C)cc1	95591011	JVYPRVCGLVRVIB-UXKPLKHMSA-N	395.499	4.668	0	1	GJAF	
C[C@H]1CCCC[C@H]1NC(=O)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1	102678690	HBVRPXVSDKRBIA-WMLDXEAASA-N	380.517	4.510	0	1	GJAF	
CC(C)C[C@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1	140226207	YVBDQPGMTRWQDM-GOSISDBHSA-N	387.531	4.501	0	1	GJAF	
O=C(NCc1ccccc1)c1cccnc1Oc1ccc(Nc2ccccn2)cc1	148067250	WUAISRMMRLRHEI-UHFFFAOYSA-N	396.450	4.943	0	1	GJAF	
COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(-c2ccccc2C)c1	220913896	SIYAXDGSAHOGFK-UHFFFAOYSA-N	388.876	4.520	0	1	GJAF	
CN(CC[C@H](O)c1ccc(Cl)c(Cl)c1)C[C@H]1C[C@H]1C(=O)c1ccccc1	253677655	BNIIWEQXYQOKPL-HLIPFELVSA-N	392.326	4.868	0	1	GJAF	
NC(=O)c1cccc(-c2ccc3c(c2)CCCN3c2ccc(C(F)(F)F)cc2)n1	473120592	OQWUQLFWNLDHAG-UHFFFAOYSA-N	397.400	4.951	0	1	GJAF	
CCS(=O)(=O)c1ccccc1-c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1	586922251	KTHIVYNOGNBDAY-UHFFFAOYSA-N	388.798	4.696	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(C)cc3[nH]2)cc1	586948786	OBPAFLPCTBELKG-UHFFFAOYSA-N	377.469	4.648	0	1	GJAF	
FC(F)(F)Oc1ccc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2c1	587002857	HROPHVZAFUNLEI-UHFFFAOYSA-N	397.154	4.767	0	1	GJAF	
Clc1ccc(-c2nnc(CCc3nc4ccc5ncccc5c4[nH]3)o2)cc1	587075552	DWBJQKZGWRUNIO-UHFFFAOYSA-N	375.819	4.600	0	1	GJAF	
Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2c(N)ccnc2[nH]1	587121614	HKLWEMNJPNMONM-UHFFFAOYSA-N	391.378	4.538	0	1	GJAF	
Cc1c(Cl)ccc2nc(C[C@@H](N)c3ccc(Br)cc3F)[nH]c12	587142549	FADWKMHOFSIADE-CYBMUJFWSA-N	382.664	4.669	0	1	GJAF	
N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587175126	PVAYEAPXJAEUCJ-CYBMUJFWSA-N	380.320	4.584	0	1	GJAF	
COC(=O)c1ccc2nc(-c3cc(C)ccc3N(C)C(=O)OC(C)(C)C)[nH]c2c1	587195896	NMIJFMQUBHFVDT-UHFFFAOYSA-N	395.459	4.696	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1sc(-c4ccccc4)cc1N)[C@@H](C2)C3=O	587454292	XWQLXXRWXJEAME-OYHNWAKOSA-N	377.465	4.669	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1c(C)cccc1C)CC2=O	587468274	DCBUZHOUESOBJD-QHCPKHFHSA-N	381.472	4.714	0	1	GJAF	
O=C1C[C@@]2(CCCN(C(=O)c3ccccc3)CC2)Oc2c1ccc1c2CCCC1	587513213	ITPFWWLDWIEYFU-VWLOTQADSA-N	389.495	4.596	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCOc1cc(F)ccc12	587569084	KFMJRUMSCGVNFQ-OFNKIYASSA-N	392.382	4.561	0	1	GJAF	
COc1ccc2[nH]cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1	587587486	GSBXEKXLSTYBSX-NFBKMPQASA-N	387.391	4.585	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cccnc2)o1	587587896	QLWUSJCLGGENJS-NFBKMPQASA-N	385.375	4.750	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(F)(F)F)nc2)N1	587710460	CVXWCWJVHCMRGM-GLEZIHRCSA-N	389.190	4.626	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C	587811354	ZGFBGGKDEBRDDZ-HXPMCKFVSA-N	378.285	4.703	0	1	GJAF	
Cc1cc([C@@]2(c3ccccc3F)c3ccc(F)cc3C[C@@H]3CCCN32)ccn1	963113067	YZUOTFDRBPVFFC-RDPSFJRHSA-N	376.450	4.981	0	1	GJAF	
CC(C)(C)C[C@H](NC(=O)/C=C/c1ccccc1)NC(=S)Nc1ccccc1	1772605961	JUPIJIDDLOLLBM-JUWJPQTCSA-N	381.545	4.565	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN=C4C(C)=C(O)C=C[C@]4(C)[C@@H]3CC[C@]12C	26399572	IFTXEYSAKHQNLU-QLMMPGDESA-N	384.564	4.776	0	1	GJAF	
CN1CCN(CCCCOc2ccccc2/C=C/c2cccc(Cl)c2)CC1	27712117	VRNVIPBFDGDYEB-VAWYXSNFSA-N	384.951	4.917	0	1	GJAF	
CCc1cccc(NC(=O)Nc2cccn(Cc3ccc(F)cc3Cl)c2=O)c1	64527318	AJRLDQNKNQMUPY-UHFFFAOYSA-N	399.853	4.896	0	1	GJAF	
CN(C)CCNc1nc2c(-c3ccc(C(F)(F)F)cc3)cnn2c2ccccc12	96933170	GJUNYTZNXPYRMU-UHFFFAOYSA-N	399.420	4.542	0	1	GJAF	
COC(=O)[C@H]1C(O)=C2C(=Nc3ccccc3N[C@@H]2c2ccc(C)s2)C[C@H]1C	100644269	JCYBJFBDNUIFMQ-BAXPTACRSA-N	382.485	4.937	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]45C[C@@H]4NC(=O)CC[C@]35C)[C@@H]1CC=C2c1cccnc1	144240019	GVMPNFIAXSZSTF-IGBCFUASSA-N	376.544	4.986	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2CC[C@H]3CC[C@H]1N(C/C2=C\c1ccc(-c2ccco2)cc1)C3	195093686	CYPOFYBINIXHML-DZQOSILYSA-N	377.484	4.623	0	1	GJAF	
O=S(=O)(Nc1ccc(OCc2ccccc2)c2cccnc12)c1ccccc1	205628253	ZHROBNASVDQGHE-UHFFFAOYSA-N	390.464	4.615	0	1	GJAF	
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43/C=C\Br)[C@H]1CC[C@@H]2O	253678072	REWRFXZVVOUSFK-IJZACKEISA-N	381.354	4.560	0	1	GJAF	
COc1ccc(-c2nc(C[C@H](O)c3cccc(Cl)c3)nc3ccsc23)cn1	299820590	HVQHKWWFKALTEM-INIZCTEOSA-N	397.887	4.691	0	1	GJAF	
COc1cc(/C=C/c2nc3cc(C(F)(F)F)ncc3[nH]2)ccc1Br	586975891	GSMBNGICVJTBTF-HWKANZROSA-N	398.182	4.918	0	1	GJAF	
Cc1cnc2nc(-c3cc(Br)c(Br)n3C(C)C)[nH]c2c1	587004909	CSFNZMFHWVNFLI-UHFFFAOYSA-N	398.102	4.841	0	1	GJAF	
FC(F)(F)c1nc(Cl)[nH]c2nc(-c3cc4ccccc4c(Cl)n3)nc1-2	587085875	LUFMGAHNJPXWHV-UHFFFAOYSA-N	384.148	4.845	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)C1=C(CC4)NC(=O)[C@@H](C)C1)-c1ccccc1C2=O	587098514	YOYXXCZEZMPDMT-ZDUSSCGKSA-N	380.447	4.568	0	1	GJAF	
O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2c(Cl)c(Cl)cnc2[nH]1	587109532	XMQXJDUIFZIVNP-UHFFFAOYSA-N	376.121	4.649	0	1	GJAF	
FC(F)(F)c1nn(CCc2nc3cncc(Cl)c3[nH]2)c(C2CC2)c1Cl	587117863	WZYADVNLENGAHT-UHFFFAOYSA-N	390.196	4.600	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1	587134602	NTWGJNZGQGBWQX-GQCTYLIASA-N	396.315	4.534	0	1	GJAF	
CC(C)(C)c1cccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12	587150808	UEYOIYHBXSTPNN-CQSZACIVSA-N	383.442	4.655	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@](c2ccccn2)(C2CC2)[C@H]1c1ccc(F)cc1	587334503	FFYNKODBEAKPAD-JTHBVZDNSA-N	375.399	4.591	0	1	GJAF	
CCc1cnccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587342128	YZEMDSVNQAFQKY-JTHBVZDNSA-N	377.415	4.763	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(Cl)c1C(=O)OCC)CC2=O	587460032	KZGSMXGHZYJPNN-GOSISDBHSA-N	388.847	4.881	0	1	GJAF	
Nc1cccc2c1C(=O)c1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587512103	UFDZUUGZHAPVJQ-AREMUKBSSA-N	395.458	4.601	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC(C[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587515280	RQSCRWCMRWQZCU-GOSISDBHSA-N	399.531	4.936	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2[nH]nc(Cl)c2c1	587551983	LZIQIKHEHOSPIW-FXAWDEMLSA-N	392.798	4.625	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccnc2ccc(F)cc12	587569465	LNLCLQDAVGTDLI-NFBKMPQASA-N	387.366	4.782	0	1	GJAF	
O=C(c1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1)C1CC1	587604027	UDKTWCYAAYJRGC-GBXCKJPGSA-N	386.403	4.688	0	1	GJAF	
COc1ccc(F)cc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587731909	LZLOFLVXCLWYMO-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
Cc1cccc(N)c1[C@]1(C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962642230	OHZMFDXZEYQNES-NVQXNPDNSA-N	383.539	4.588	0	1	GJAF	
CCCCC[C@]1(CP(=O)(OC)OC)N[C@H]2CC[C@H]2c2ccc(OC)cc21	962990846	BXSRNGIQNQHUCW-YSIASYRMSA-N	381.453	4.806	0	1	GJAF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@]2(CCc1ccccc1)[C@@H]1CCCNC1	963102526	KOOHNETZEYOODX-VTZPFEBOSA-N	378.535	4.674	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CC(=O)c1ccccn1)C(F)(F)F	963226912	IMKJPOMMDXXIPK-YWZLYKJASA-N	376.422	4.769	0	1	GJAF	
CC(C)[C@@H]1CC[C@]2(C)C1=CC[C@]1(C)[C@@H]2C[C@H](O)[C@@]2(C)[C@H]1CC[C@]1(C)O[C@H]2[C@H]1O	2356325269	NLVZPTYDJZNGCY-OFNCZPBNSA-N	388.592	4.711	0	1	GJAF	
CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@H](C)CO[C@]3(C)CCC=C(C)C[C@H]4O[C@H]3[C@@H]2[C@H]41	2356522412	GRBBMLGQMUNLFS-ZLQUEOFXSA-N	390.564	4.909	0	1	GJAF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3C=CC4=C(CNC4=O)[C@]3(C)[C@@H](O)C[C@H]21	2356804898	VBGJQOIQMQDGJB-NPHGXSHASA-N	383.576	4.619	0	1	GJAF	
O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccsc1	1890590	NQTIMBYLFRDFTG-WEVVVXLNSA-N	382.224	4.860	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCCc1ccc(F)cc1	4214471	KIJZLTWVIJGEHE-SFTDATJTSA-N	386.467	4.792	0	1	GJAF	
CCN(CC)c1cc(C)c2cc(NC(=O)Cc3cccc(OC)c3)ccc2n1	4757325	IBJAXPGLPNVVMQ-UHFFFAOYSA-N	377.488	4.579	0	1	GJAF	
CCN(CC)C(=O)OC1=C(c2cccs2)Oc2cccnc2-n2cccc21	13491321	PFPMCHYEOUWMOR-UHFFFAOYSA-N	381.457	4.630	0	1	GJAF	
Cc1cccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)c1	13610194	JDBPBOLDVHXIDJ-UHFFFAOYSA-N	397.482	4.829	0	1	GJAF	
c1ccc(COc2nn3c(-c4ccsc4)nnc3c3c2C2CCC3CC2)nc1	13610212	QAXDJUNLAJMPAE-UHFFFAOYSA-N	389.484	4.582	0	1	GJAF	
CN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1	22937842	RVTSEJPJOSUHFO-ICSRJNTNSA-N	378.413	4.669	0	1	GJAF	
c1ccc(-c2cc(-c3ccncc3)nc(N3CCN(c4ccccc4)CC3)n2)cc1	28473567	UDCPPXNMLPTMAN-UHFFFAOYSA-N	393.494	4.532	0	1	GJAF	
O[C@@H]1CCc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)c2C1	29127392	FLGSROIZNLRZES-MRXNPFEDSA-N	385.389	4.756	0	1	GJAF	
COc1cccc(CCc2ccccc2OCCN2CCc3ccccc3C2)c1	40421080	WUPKYOOSVMVCQT-UHFFFAOYSA-N	387.523	4.918	0	1	GJAF	
Cc1cc(Cl)nc(NCCCCNc2ccnc3cc(Cl)ccc23)n1	84742601	IPUYOPLHSZDIST-UHFFFAOYSA-N	376.291	4.944	0	1	GJAF	
Fc1ccc(-c2cccn3nc(Nc4ccc(C5CCNCC5)cc4)nc23)cc1	96169846	KLPNHFCNIODBPN-UHFFFAOYSA-N	387.462	4.746	0	1	GJAF	
CCCCCC[C@H](C(=O)O)n1cnc(NC(=O)c2ccccc2C2N=NN=N2)c1	100941608	VAYUVCMVBBUNQS-OAHLLOKOSA-N	397.439	4.563	0	1	GJAF	
Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc(Cl)c(F)c4)c3C2)nc1	114994710	CNUGQOFQIIDDCR-CQSZACIVSA-N	397.885	4.708	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@@H](c2ccccc2)[C@@H]1C(=O)Nc1ccc(C(F)(F)F)cc1	169724268	LVSQCFHJTJHJOZ-QZTJIDSGSA-N	398.388	4.921	0	1	GJAF	
CSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2	200658104	YLASUMBAEIEMHC-UHFFFAOYSA-N	385.602	4.649	0	1	GJAF	
COCOc1cc(OCOC)c2c(c1)O[C@@H](C[C@@H](C)CCC=C(C)C)CC2=O	299824899	DZNYVGLNLFUTHO-WMZOPIPTSA-N	392.492	4.758	0	1	GJAF	
Clc1cnc2[nH]c([C@H](c3ccc(Br)cc3)N3CCCC3)nc2c1	586986401	XDSSBIGYVMQUQN-HNNXBMFYSA-N	391.700	4.559	0	1	GJAF	
FC(F)(F)c1cccc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c12	587001937	BKYVJYCYOYHDCS-UHFFFAOYSA-N	381.155	4.888	0	1	GJAF	
Cc1c(Br)ccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12	587040257	GPWGOLNCDXCAGW-JKSUJKDBSA-N	388.334	4.580	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c[nH]c3c(Br)cc(C)cc13)O2	587372327	PGPZLVBFWYQQOA-KRWDZBQOSA-N	385.261	4.836	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CCCc4cc(SC(F)F)ccc41)[C@@H](C2)C3=O	587424703	SNCGAWYZIKJJJS-HRAATJIYSA-N	388.435	4.989	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cc(-c4ccccc4)sc1N)[C@@H](C2)C3=O	587451647	KWBYCXCJZNTPFQ-NYHFZMIOSA-N	377.465	4.669	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1nc4c(s1)C[C@@H](C(C)(C)C)CC4)[C@@H](C2)C3=O	587453904	SMCLKXJIBJJRQJ-TVSHIAKJSA-N	383.513	4.791	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCc3cccc(Br)c31)CC2=O	587459654	ORWWXUGOOSVLIV-HXUWFJFHSA-N	387.273	4.914	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCC1OCCCO1)(c1ccccc1)CC2=O	587482200	CNUNUFAICBOCMU-XMMPIXPASA-N	396.483	4.749	0	1	GJAF	
O=C1C[C@]2(CCCc3nn(-c4ccccc4)cc32)Oc2c1ccc1c2CCCC1	587517854	WHPJSARIECHHMX-VWLOTQADSA-N	384.479	4.948	0	1	GJAF	
COc1ccc(C[C@H](C)[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587600007	JZZGBMKUECRFEA-BXKTYXQLSA-N	390.435	4.610	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)cc3c2OCCC3)N1	587733331	OCNZAHFISKCCNI-YPMLDQLKSA-N	394.259	4.676	0	1	GJAF	
Cc1cc(CC[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C)n1	587767906	BSCDGOKWDATYKV-SUMWQHHRSA-N	377.301	4.808	0	1	GJAF	
CCC[C@@]1(c2c(C)n[nH]c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587805185	SGZMOLXHUUUVTQ-YPMLDQLKSA-N	380.305	4.506	0	1	GJAF	
CC[C@@]1(c2cccc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587805467	FQSORJLGWBXDFB-BLVKFPJESA-N	378.285	4.785	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H](C)Oc1ccccc1	587861748	CEANUORNDMNXFV-CYBMUJFWSA-N	390.361	4.685	0	1	GJAF	
O[C@@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1ccc(-c2ccccc2)cc1	653858610	IXTSJHJQHRFZQZ-UODIDJSMSA-N	390.571	4.553	0	1	GJAF	
COc1ccc2c(c1OC)[C@]1(CCCC[C@@H]1Nc1ccccc1)N(C)[C@@H](C)C2	962619617	DYXZACIRFQVNAG-CODAWKSHSA-N	380.532	4.830	0	1	GJAF	
Cc1ccccc1-n1cc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cn1	962700670	KBSAUDUFZJMJKJ-FDDCHVKYSA-N	393.531	4.773	0	1	GJAF	
Fc1ccc([C@]2([C@@H]3CCCNC3)c3ccsc3CCN2Cc2ccco2)cc1	962708522	IYCOOSHNONEENE-JPYJTQIMSA-N	396.531	4.782	0	1	GJAF	
CC[C@H](C)n1nc(C)c(Cl)c1[C@H]1NCCc2cnc3c(OC)cccc3c21	963046250	IWEYKGFQRQPXBX-YUNKPMOVSA-N	384.911	4.608	0	1	GJAF	
O=C(O)c1cccc2c1[C@@]1(c3ccccc3-2)c2c(F)cccc2C[C@@H]2CCCN21	963099435	HERVXVSETWWRBG-IVCQMTBJSA-N	385.438	4.817	0	1	GJAF	
Clc1ccccc1-c1nnn(CCCSc2nc3ccccc3s2)n1	1772654548	RUIJZHDQFVSQPR-UHFFFAOYSA-N	387.921	4.786	0	1	GJAF	
CC(=O)Nc1cccc(-c2cn3c(-c4ccc5ncccc5c4)cnc3cn2)c1	1857549828	ZQLZRHZEBXTTSM-UHFFFAOYSA-N	379.423	4.570	0	1	GJAF	
COc1ccc(C)cc1-n1cnc2cc(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)ccc21	3025805	XEGIEBYKAOVMLL-ZHALLVOQSA-N	391.515	4.897	0	1	GJAF	
O=C1C[C@H](c2ccccc2)c2c(cc3c(c2O)C(=O)C[C@@H](c2ccccc2)O3)O1	13382679	ZNAYOLWBEXMRIR-AEFFLSMTSA-N	386.403	4.540	0	1	GJAF	biogenic
Cc1ccccc1N(Cc1cccc(C(F)(F)F)c1)C[C@@H](O)C(F)(F)F	13490868	PVHFDXXMOKWIHQ-MRXNPFEDSA-N	377.328	4.944	0	1	GJAF	
COc1c(O)c(C(C)=O)c(OCc2ccc(C(F)(F)F)cc2)c2ccoc12	13682306	TXZCADNPYSRWIN-UHFFFAOYSA-N	380.318	4.947	0	1	GJAF	
O=c1ccc2c(OCCCCOc3ccc([N+](=O)[O-])cc3)c3ccoc3cc2o1	34641663	BYONSHWNDCZJFZ-UHFFFAOYSA-N	395.367	4.685	0	1	GJAF	
CCSC(=S)SCC(=O)c1ccc(NC(=O)c2ccccc2)cc1	40934649	VPOQFCLYDWBHAC-UHFFFAOYSA-N	375.540	4.893	0	1	GJAF	
CCCC[C@@H]1CCC(NC(=O)CCc2ccc3cc(O)ccc3c2)=C(C(=O)O)C1	49055204	OKICQHFHIWZRTA-MRXNPFEDSA-N	395.499	4.923	0	1	GJAF	
CC(C)N1CCC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O	64527470	HJLYVYKNLHNRGR-UHFFFAOYSA-N	398.497	4.777	0	1	GJAF	
COc1ccc(CCN2C(=O)c3ccccc3N[C@@H]2c2ccc(C)s2)cc1	95584860	NXRROJYFPNSCRB-NRFANRHFSA-N	378.497	4.874	0	1	GJAF	
CN1CCN(c2ccc(-c3ccco3)cc2NC(=O)c2ccccc2Cl)CC1	95587353	NXHDMDGEYLWCRN-UHFFFAOYSA-N	395.890	4.604	0	1	GJAF	
c1ccc(COc2cccc(-c3nn(Cc4nnco4)c4ccccc34)c2)cc1	95755521	SBKVSRNDQXYFGP-UHFFFAOYSA-N	382.423	4.714	0	1	GJAF	
Clc1ccc(C23CCN(CC2)Cc2cc(Oc4cnccn4)ccc23)cc1	114346694	YJSPAIGIXYSMEQ-UHFFFAOYSA-N	377.875	4.818	0	1	GJAF	
O=C(O)CCC/C=C\C[C@@H]1[C@@H]2CC[C@H](O2)[C@H]1/C=C/[C@@H](O)CCc1ccccc1	169310617	RDLAXLDILGQZHL-RWBXKMSKSA-N	384.516	4.531	0	1	GJAF	
CCCCCCO[P@](=O)(O)OCCSC(=S)N1CCCCCC1	299823451	GNKKNZZZLRUSQH-UHFFFAOYSA-N	383.516	4.594	0	1	GJAF	
O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(F)cc3[nH]2)C[C@@H]2CCCC[C@H]21	587026889	MYDUBPDZJXFBQC-KYNGSXCRSA-N	383.492	4.838	0	1	GJAF	
COC(=O)Cc1c(-c2ccccc2)nc2cccc3c2c1-c1ccccc1C3=O	587107094	OWOLJHYTPRSQFB-UHFFFAOYSA-N	379.415	4.829	0	1	GJAF	
C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2N1	587126921	OTPSIOLZSCKFOY-KRTXAFLBSA-N	389.303	4.753	0	1	GJAF	
Cc1cc2nc(-c3ccc(NC(=O)C(C)(C)C)nc3)[nH]c2cc1Br	587247872	VWFBMCVSNHMLDH-UHFFFAOYSA-N	387.281	4.680	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCNc3c(F)cccc32)[C@H]1c1ccc(F)cc1	587331612	IACHPQRLBJKTGP-REWPJTCUSA-N	393.389	4.740	0	1	GJAF	
C[C@@]1(CCCCCC(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587354760	ROSZYOMZRPIAFH-IRLDBZIGSA-N	386.419	4.684	0	1	GJAF	
CC(=O)c1ccc([C@@]2(C(=O)c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587406510	SBGUFXACBFZMAW-RUZDIDTESA-N	399.446	4.523	0	1	GJAF	
Cc1cccc(-n2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)c1	587584019	YJHRPNUEIFEKGV-URXFXBBRSA-N	398.418	4.589	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1coc(-c2ccccc2)n1	587586582	KTCXAROJWNZUTD-SIKLNZKXSA-N	385.375	4.750	0	1	GJAF	
CCOc1ccc(F)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587733296	QGAFYUPIKZPRMV-YPMLDQLKSA-N	382.248	4.750	0	1	GJAF	
Cc1cccc(C)c1C(=O)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587813849	FCCRUSFTFLFSKZ-KZULUSFZSA-N	376.269	4.663	0	1	GJAF	
CC(C)C(=O)[C@H]1CCCC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587824471	WZANEDQHTNADLH-TVZGQMOCSA-N	382.317	4.733	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc3ncsc23)N1	587856866	JHGNXOXILAUQAP-ABKXIKBNSA-N	377.282	4.822	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cc5c(cc4[nH]3)CCC(=O)N5)cc2)cc1OC	587929540	WJTURRAWOITPGY-UHFFFAOYSA-N	399.450	4.799	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1ccc(Oc3ccccn3)cc1)N(C)[C@@H](C)C2	962559239	BPWDJLYNSDAIPI-FYSMJZIKSA-N	390.483	4.857	0	1	GJAF	
COc1c(F)cccc1[C@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1	962703577	NEUHNOGRBACDKL-SZNDQCEHSA-N	375.484	4.601	0	1	GJAF	
OCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1	1772599473	FOBRPXRJBHDKKT-UHFFFAOYSA-N	398.441	4.961	0	1	GJAF	
CC(C)c1ccc(/C=C/c2nc3ccc(Cl)cc3c(=NCCN(C)C)[nH]2)cc1	1857555056	PIEQGIWXGQJLGN-KPKJPENVSA-N	394.950	4.972	0	1	GJAF	
O=C(c1ccc(Cl)cc1)[C@H]1CCCN(Cc2cccn2-c2cccnc2)C1	12320624	IHVNNQFOGLRERZ-SFHVURJKSA-N	379.891	4.621	0	3	GJAF	
COc1cc(Nc2nccc3[nH]c(-c4cccc(C)c4)nc23)cc(OC)c1OC	205225216	HCEVBBXYYBXWGZ-UHFFFAOYSA-N	390.443	4.703	0	3	GJAF	
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Oc1ccc(F)cc1	1654501	WQLZXBBOEPMQHJ-UHFFFAOYSA-N	380.297	4.757	0	1	GJAF	
CN(c1nc2ccccc2s1)[C@@H]1CCN(CCCCOc2ccccc2)C1	3801013	VVPJKZNOOONNDJ-GOSISDBHSA-N	381.545	4.666	0	1	GJAF	
CCN(CC)CCCNC1CCN(CCc2ccc(-c3ccccc3)cc2)CC1	28121127	CCBUTTGJGTVYDS-UHFFFAOYSA-N	393.619	4.682	0	1	GJAF	
CN(C)Cc1ccc(CCNC(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1	28649121	ZVDHRFPZLVWVJO-UHFFFAOYSA-N	376.475	4.527	0	1	GJAF	
CC[C@@H](CC(=O)N(C)CC1CCCCC1)n1c(N)nc2cc(Cl)ccc21	58583409	UOWJPDUWIBBAPQ-INIZCTEOSA-N	376.932	4.652	0	1	GJAF	
Clc1ccc2c(c1)N=C(N1CCN(C3CCCCC3)CC1)c1cccnc1O2	84635509	VJUWCGANMBDVKL-UHFFFAOYSA-N	396.922	4.869	0	1	GJAF	
Cc1ccccc1NC[C@@H](O)COc1ccc2c(c1)OC1(CCCCC1)CC2=O	95588415	XIEJLPNMPGHVCQ-GOSISDBHSA-N	395.499	4.515	0	1	GJAF	
CCC(=O)N1CC(C)(C)c2cc(-c3csc(NC(=O)c4ccco4)n3)ccc21	95755295	CMMYPWQGTLFTHW-UHFFFAOYSA-N	395.484	4.690	0	1	GJAF	
COc1cccc(NC[C@@H](Cn2c3ccccc3c3ccccc32)OC(C)=O)c1	96938596	JKSVLGJFGBQLPX-FQEVSTJZSA-N	388.467	4.847	0	1	GJAF	
O=C(Nc1ccccc1F)C1=C(O)CCn2c1nc1cc(C(F)(F)F)ccc12	100018481	LYWAGHZPQPFBHA-UHFFFAOYSA-N	391.324	4.506	0	1	GJAF	
O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCS3)c1ccc(F)cc1	145721980	FMLFWOCCEJXPCC-PMACEKPBSA-N	396.531	4.572	0	1	GJAF	
NCCCCN(Cc1nccc2c1[nH]c1ccccc12)[C@H]1CCCc2cccnc21	145837300	ZGIHVBKQAQIYMQ-QHCPKHFHSA-N	399.542	4.730	0	1	GJAF	
C[C@H]1CC[C@@H](C)N1Cc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2	169306154	KKFMRZKIVBGQGT-IEVXNVSRSA-N	389.801	4.504	0	1	GJAF	
COc1nn2cc(-c3cc4c(OCc5ccccc5)cccc4o3)nc2s1	205918142	YZWRXHGGIGYODL-UHFFFAOYSA-N	377.425	4.792	0	1	GJAF	
O=S(=O)(/C=C\c1nc2ccc(Oc3ccccc3)cc2[nH]1)c1ccccc1	586923912	ACAXGRNCNCMARI-YPKPFQOOSA-N	376.437	4.800	0	1	GJAF	
Cc1c(Br)ccc2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c12	587081624	DHRASSSETQEKNY-UHFFFAOYSA-N	392.684	4.888	0	1	GJAF	
CCOC(=O)c1ccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1	587134398	KXWNURFKOZTKAF-GQCTYLIASA-N	382.288	4.606	0	1	GJAF	
COc1cc(OC)c2[nH]c(-c3cc(F)ccc3-n3cnc4ccccc43)nc2c1	587158113	FOIATCZHTCTSJP-UHFFFAOYSA-N	388.402	4.725	0	1	GJAF	
COc1ccc(O)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348008	GDRPAFQTDZXLRT-GGAORHGYSA-N	394.398	4.520	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Cl)cc1)(c1ccccc1N)O2	587377386	HFFGMIMHHKNKPW-QFIPXVFZSA-N	378.859	4.722	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(C(=O)c1cccc(C(F)(F)F)c1)CC2=O	587464185	KQGFZTWONXMLEC-HXUWFJFHSA-N	392.373	4.970	0	1	GJAF	
CN(C)CCCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587505608	MWUPEOPBAXOFKQ-QHCPKHFHSA-N	379.500	4.602	0	1	GJAF	
CC1=C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CC(=O)N1Cc1ccccc1	587517661	RSEJLIYDFAITBD-VWLOTQADSA-N	387.479	4.606	0	1	GJAF	
CCOC(=O)C[C@]1(c2ccccc2C)CC(=O)c2ccc3c(c2O1)CCCC3	587523528	JUKXVRMPODHRHO-DEOSSOPVSA-N	378.468	4.688	0	1	GJAF	
C[C@@]1(c2ccc(F)c(F)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587557846	PBTWDDMUUFQWRG-KKSFZXQISA-N	386.325	4.687	0	1	GJAF	
O=C(c1ccc2c(c1)OCO2)c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12	587629857	LLOVKLXPUFCJAJ-UHFFFAOYSA-N	385.700	4.939	0	1	GJAF	
Cc1ccc(O)c(-c2[nH]c3c(C(=O)O)cccc3c2C(=O)c2cccc(F)c2)c1	587638280	VSEPUHZDXYWXJV-UHFFFAOYSA-N	389.382	4.917	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(Cl)(Cl)Cl)N1	587681013	JVRIELSSSITBOE-KGFZYKRKSA-N	375.496	4.708	0	1	GJAF	
COc1c(F)cccc1CC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587721593	PUJDQWRVHUXOFG-MEDUHNTESA-N	396.275	4.944	0	1	GJAF	
CC[C@H](C)[C@@H]1CC(=O)C[C@@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587819669	WHCSVHCZQIVOBO-XPRARXKLSA-N	382.317	4.733	0	1	GJAF	
COc1cc2ccccc2cc1[C@@H]1c2c(ccc(OC)c2OC)C[C@@H](C)N1C	962627118	ORBYEBRCNPFQMD-IQMFZBJNSA-N	377.484	4.831	0	1	GJAF	
CCCC[C@@]1(c2cccs2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962657525	BWITYNMUCUDXQR-XZOQPEGZSA-N	394.540	4.829	0	1	GJAF	
Fc1ccc2c(c1)C[C@H]1CCCN1[C@H]2c1cc2cc3c(cc2nc1Cl)OCO3	963096668	FYJICKDRVXPAIP-QVKFZJNVSA-N	396.849	4.866	0	1	GJAF	
CCCCCc1ccc([C@@]2(C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1	963227043	FIRHZPBDKZKPJY-ILBGXUMGSA-N	388.511	4.830	0	1	GJAF	
Cc1cc(OCCCC(=O)Nc2ncc(C(F)(F)F)s2)ccc1Cl	1269444710	DAJQKWIFTFAQTM-UHFFFAOYSA-N	378.803	4.921	0	1	GJAF	
COc1cc(OC)c(-c2cn3ccc(C4CCC(N)CC4)cc3n2)cc1Cl	1857599223	IBUKERPWBNURIH-UHFFFAOYSA-N	385.895	4.657	0	1	GJAF	
CC[C@H](Cc1ccc(OC)c(CNCc2ccc(C(F)(F)F)cc2)c1)C(=O)O	12358324	NPTBJNPCVZGQQD-MRXNPFEDSA-N	395.421	4.657	0	1	GJAF	
COC(=O)[C@H]1[C@@H](c2ccc(CCCCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C	13491021	WTXUQELELLOXJS-LIONHTAISA-N	391.555	4.991	0	1	GJAF	
Cc1ccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1	28134961	KGGZGTJDVUAOEZ-UHFFFAOYSA-N	390.508	4.664	0	1	GJAF	
CC(=O)Nc1cccc(-c2cnc(N)c3cc(-c4ccc5c(c4)OCO5)ccc23)c1	45201022	LSUNFUCZFGTZNX-UHFFFAOYSA-N	397.434	4.838	0	1	GJAF	
CCOC(=O)[C@H]1c2c(C(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccsc2)cc1	96177191	FCYQUHJPWLCGAB-LJQANCHMSA-N	395.484	4.526	0	1	GJAF	
COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(SC)nc(O)c32)cc1	100704611	LQDPKXFXUGMKKU-HNNXBMFYSA-N	397.500	4.763	0	1	GJAF	
CN(C)C(=O)Oc1cccc(OC/C=C/COc2ccc(C(F)(F)F)cc2)c1	103172143	XJJUONVOEFRPHR-ONEGZZNKSA-N	395.377	4.780	0	1	GJAF	
Fc1ccc(CCN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C2)cc1	103228709	MUHVQIZXOQDYCC-ZEQRLZLVSA-N	375.487	4.947	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2ccc(F)cc2)n1	299875554	DCVJMGNBHSBVOP-ZRGWGRIASA-N	384.499	4.802	0	1	GJAF	
COC(=O)[C@H]1Cc2c(nc3cccc4c3c2-c2ccccc2C4=O)-c2ccccc21	587107974	YIQGNNCEDVPDOD-IBGZPJMESA-N	391.426	4.926	0	1	GJAF	
Cc1c(Br)cnc2[nH]c(-c3cc(OC(C)(C)C)c(F)cc3N)nc12	587136265	METVVYRIGXCJOF-UHFFFAOYSA-N	393.260	4.594	0	1	GJAF	
COc1cccc(-c2cc(F)cc(-c3nc4cc5c(cc4[nH]3)NC(=O)CC5)c2)c1	587160219	MOVXYJDVJGPXDI-UHFFFAOYSA-N	387.414	4.929	0	1	GJAF	
Fc1cnc(Br)c2[nH]c(-c3cccnc3NCc3ccccc3)nc12	587229178	AVWRMJFDXFCHGV-UHFFFAOYSA-N	398.239	4.534	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Br)cc1OC(C)C)O2	587378945	XEFYWZGZEURIET-GOSISDBHSA-N	390.277	4.833	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)(c1cc(F)cc(F)c1)CC2=O	587465867	HMMSJDMXZMAISC-UVIRAJKCSA-N	387.426	4.559	0	1	GJAF	
O=C1C[C@]2(Cc3cccc(Br)c3C2)Oc2c1ccc1c2CCCC1	587495795	FWPYMUBGMGOUNO-OAQYLSRUSA-N	383.285	4.831	0	1	GJAF	
O=C1C[C@H](c2nc3ccccn3c2Br)Oc2c1ccc1c2CCCC1	587497088	JWYPLSVIHPQNIU-MRXNPFEDSA-N	397.272	4.682	0	1	GJAF	
CCCCO[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1(C)C	587602201	XGJAQOSUHYQXFX-PWHSHALESA-N	382.456	4.708	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc([C@@H](C)N(C)C)cc2)N1	587743099	VFIGQBPAANUQJZ-IZDJOXEWSA-N	391.328	4.834	0	1	GJAF	
CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC	587801578	LVPQWDZXJLECBO-NSPYISDASA-N	394.284	4.619	0	1	GJAF	
COc1cccc2c1[C@]1(CCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587805466	FOEWTBLSBFUUDS-YUNKPMOVSA-N	390.296	4.711	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nc3c(s2)CCCC3)N1	587859344	WBPDKVQYYIEHJR-MLCYQJTMSA-N	395.341	4.721	0	1	GJAF	
CCc1ccc(-c2nc(-c3ccc(N(CC)S(C)(=O)=O)cc3)cs2)cc1	587923049	LIYMRGASIPAXMK-UHFFFAOYSA-N	386.542	4.825	0	1	GJAF	
O=c1nc(N2CCOCC2)oc2c(-c3cccc4c3oc3ccccc34)cccc12	653806050	HWOSBFKYMJKNAF-UHFFFAOYSA-N	398.418	4.591	0	1	GJAF	
COc1cccc(Cn2ccc3cc(-c4ccc5n[nH]cc5c4)ccc3c2=O)c1	1911577579	YDJXBSBCNPGDAJ-UHFFFAOYSA-N	381.435	4.602	0	1	GJAF	
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)C(C)(C)C3=O	6381558	GDIWNOVCASGPQN-GFCCVEGCSA-N	382.456	4.920	0	1	GJAF	
COc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)cc1OC	13672121	FVLACUSBWOWYAL-UHFFFAOYSA-N	385.423	4.566	0	1	GJAF	
C/C=C1\[C@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@H]2CC[C@H]1[C@]1(C)CCCC(C)(C)C1	15263163	OPYIJBCSSUHECU-FACDLHPPSA-N	392.536	4.990	0	1	GJAF	
COc1ccc2nc(N[C@H]3C[C@@H]4C[C@H](NCc5ccsc5)[C@H]3C4)cc(C)c2c1	28950865	VQOMNSKUNPUMQB-NHRGSCSFSA-N	393.556	4.982	0	1	GJAF	
Fc1ccc([C@@H]2NCCO[C@@]23CC[C@H](c2cccc(C(F)(F)F)c2)CO3)cc1	36323601	XPLBDFVPBOIMJN-FFZOFVMBSA-N	395.396	4.796	0	1	GJAF	
Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3F)cc21	43200322	FMLRUHQFPJCTNZ-UHFFFAOYSA-N	392.386	4.782	0	1	GJAF	
CCN(CC)C(=O)c1ccc(C(=C2C[C@H]3CC[C@H](C2)N3)c2ccc(O)cc2)cc1	100999284	YFVXEAIWMFQVBV-FGZHOGPDSA-N	390.527	4.591	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(-c2cccc(F)c2)cc1	169362315	KKOXQJPACFVBPZ-PJXLSTKPSA-N	377.459	4.532	0	1	GJAF	
Clc1cccc(B(Oc2cccc3cccnc23)c2cccc(Cl)c2)c1	195194881	ZNZPRUDZKMRAEZ-UHFFFAOYSA-N	378.067	4.726	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@H](c1cccnc1)CC3	586987420	ATAXKABKHUWOGR-CQSZACIVSA-N	378.431	4.819	0	1	GJAF	
CCS(=O)(=O)c1ccc2[nH]c(-c3cccn3-c3ccc(Cl)cc3C)nc2c1	587066467	OJPLUGAMVQPKBD-UHFFFAOYSA-N	399.903	4.776	0	1	GJAF	
CC(=O)c1ccc2[nH]c(-c3noc(C)c3COc3ccc(Cl)cc3)nc2c1	587076315	PHNPEDHWGZTPEG-UHFFFAOYSA-N	381.819	4.961	0	1	GJAF	
O=C(/C=C/c1nc2cc(Br)cc(Cl)c2[nH]1)Nc1ccc(F)cc1	587167003	MKDQBPQYIFIJGN-AATRIKPKSA-N	394.631	4.770	0	1	GJAF	
CC(=O)c1ccc2nc([C@@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c2c1	587191156	LGAGEBYHICKQLI-LJQANCHMSA-N	379.460	4.722	0	1	GJAF	
C[C@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587361411	YITTYCQWCPCYQJ-JTHBVZDNSA-N	392.382	4.534	0	1	GJAF	
CCc1c(CC(=O)OC)nc2c(oc3ccccc32)c1-c1cccc(OC)c1	587363719	SWWPIHJSJGFAJZ-UHFFFAOYSA-N	375.424	4.935	0	1	GJAF	
CCCOc1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(OCCC)c1	587441217	JKCOLZNCYVESJM-NTKDMRAZSA-N	396.483	4.936	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(OCCN3CCCC3)c1)CC2=O	587476020	SJYUJVYOFJGANB-QHCPKHFHSA-N	395.499	4.526	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)O[C@H](C)c1ccccc1)CC2=O	587484484	SAVGMRSNXMRRAB-IQMFZBJNSA-N	382.456	4.763	0	1	GJAF	
CCOC(=O)C(F)(F)[C@@H]1CCC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587500470	PDUJWCUKUDEXIF-QVKFZJNVSA-N	392.442	4.658	0	1	GJAF	
Nc1cccc2c1[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O	587507927	DHWMRFPXEGDMEQ-AREMUKBSSA-N	395.458	4.601	0	1	GJAF	
CC(C)c1nn(C)c(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587552270	PIPIVJDCAFUHRC-OXJNMPFZSA-N	398.846	4.605	0	1	GJAF	
Cc1ccc2c(c1)c([C@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)cn2C	587580842	ZODVQDWBAZZCBC-XUZZJYLKSA-N	385.419	4.895	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2ccncc2s1	587620410	ZBEHYHHFRZNJPR-NQIIRXRSSA-N	375.405	4.705	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3c(cc2Cl)OCO3)N1	587697185	MELHAAQCHLJZRS-RBHXEPJQSA-N	398.659	4.594	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3cc(F)ccc23)N1	587733859	OXSBSFQHAFZBAV-DYBLOJMWSA-N	377.232	4.832	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2oc3ccccc3c2N)N1	587747779	SAPZSBINIHTZMZ-APBUJDDRSA-N	389.268	4.714	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)c2ccccc2)N1	587811477	GLFMFZNECICKHH-BUXKBTBVSA-N	376.269	4.611	0	1	GJAF	
CC[C@]1(Cc2nc3ccc(Br)c(O)c3[nH]2)CC(=O)c2ccccc2C1	587959474	FDWHPBHURNTHAB-HXUWFJFHSA-N	399.288	4.799	0	1	GJAF	
CCSc1ccc([C@@]2(CCCC(=O)O)NCCc3cc(C)c(F)cc32)cc1	962296269	FWOKKGGHKIXAHA-JOCHJYFZSA-N	387.520	4.890	0	1	GJAF	
COc1ccc(-n2c(C)c(C)c([C@H]3NCCc4c3c(C(C)C)nn4C)c2C)cc1	962922229	WDHDQDYDJALCML-XMMPIXPASA-N	392.547	4.503	0	1	GJAF	
CN(c1ccc(F)cc1[C@@H]1c2cccc(Br)c2CCN1C)C1CC1	963289262	KXZGOKBROVCAFZ-FQEVSTJZSA-N	389.312	4.764	0	1	GJAF	
O=C(c1n[nH]c2ccc(F)cc12)N1CCC(c2ccccc2C(F)(F)F)CC1	1857541662	DIPAMKKAFOKVAX-UHFFFAOYSA-N	391.368	4.741	0	1	GJAF	
CC1(C)O[C@@]2([C@@H]3C[C@@H](Cc4ccc(=N)[nH]c4)CC4(CCCC4)C3)CC[C@H]1[C@@H](N)C2	2356297743	XVWWINMUFSVYHR-BHQAQYLNSA-N	397.607	4.688	0	1	GJAF	
CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)CO	2356342190	LQTCGUQYHYMJBJ-QPWMSZEUSA-N	384.560	4.943	0	1	GJAF	
CCO/C(O)=C1/C(C)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl	100381124	FFVFHTOPUHZSGD-SULWINFOSA-N	384.259	4.805	0	3	GJAF	in-vitro
Cc1ccc(C(=O)N(C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1	828594	BCGSOKIATQOTJV-UHFFFAOYSA-N	391.311	4.584	0	1	GJAF	
O=C(NOCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	8096726	LEHUSVXFBUHXAY-UHFFFAOYSA-N	387.414	4.540	0	1	GJAF	
COc1c(C)cnc(C[S@](=O)c2nc3c(-c4ccccc4)scc3[nH]2)c1C	13448900	TYKGTFANNWKLFS-HHHXNRCGSA-N	397.525	4.620	0	1	GJAF	
CC(C)c1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C	13470187	LZCXRMUTKSVDOD-GGAORHGYSA-N	379.504	4.790	0	1	GJAF	
O=c1c2ccccc2nc(CCc2c[nH]c3ccccc23)n1-c1cccc(F)c1	13821509	ABTBCXDBGULBKM-UHFFFAOYSA-N	383.426	4.791	0	1	GJAF	
CCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12	26733498	JDZVFIPBSLTTBH-UHFFFAOYSA-N	399.874	4.796	0	1	GJAF	
CCC(=O)c1ccc2c(c1)[C@@](O)(CC1CCN(C)CC1)c1ccccc1S2	27730941	KOMFZYANVQHUTD-HSZRJFAPSA-N	381.541	4.712	0	1	GJAF	
CC(C)CCC[C@H](C)CCC[C@@H](C)CCO[P@](=O)(O)OP(=O)(O)O	31977015	QLJFEPYMTKDKMH-LSDHHAIUSA-N	388.378	4.872	0	1	GJAF	in-vitro
CC(C)Cc1ccc([C@@H](C)C(=O)OCn2c(=O)oc3ccc(Cl)cc32)cc1	43065757	MOYFRGVHCCPDBT-CQSZACIVSA-N	387.863	4.751	0	1	GJAF	
CCC[C@H](CNCc1cccc(OCC)c1)CNc1cc(=O)c2ccccc2[nH]1	45211242	XDKQROWZKCLTHH-LJQANCHMSA-N	393.531	4.545	0	1	GJAF	
COc1cc(CNCc2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1OC	60844028	LENNSQATENOTQD-UHFFFAOYSA-N	387.863	4.916	0	1	GJAF	
CNc1ccc(-c2ccc3cc(OCCOCCOCCF)ccc3c2)cc1	72108538	LRRZIFLXZXJKMT-UHFFFAOYSA-N	383.463	4.930	0	1	GJAF	
COc1cccc(O)c1C[C@H](C(=O)N1C[C@@H](C)C[C@H](C)C1)c1ccc(C)cc1	95595957	TVUBNGZGFXPVBV-BJLQDIEVSA-N	381.516	4.540	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1cccnc1	100704284	WYWFBQJSQVLPLC-CQSZACIVSA-N	382.489	4.539	0	1	GJAF	
C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CCCN(C(=O)C(F)(F)F)[C@@]3(C)CC[C@H]12	253752151	KAIIHWJRRCUXFV-OHZYOOSQSA-N	387.486	4.533	0	1	GJAF	
CC(C)COc1cc2nc(-c3cccc(CO)c3)[nH]c2cc1Br	586894892	FVHRYTYBHIQESC-UHFFFAOYSA-N	375.266	4.520	0	1	GJAF	
Fc1cc(Br)c(Cl)cc1-c1nc2cc3c(cc2[nH]1)OCCCO3	587138085	VPSZJZJNBCPAPJ-UHFFFAOYSA-N	397.631	4.946	0	1	GJAF	
C[C@@]1(c2ccnc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587326707	CNSBHSXXKHPEDG-FPOVZHCZSA-N	383.806	4.854	0	1	GJAF	
C[C@]1(c2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336742	ZNIFZARKRPSHTJ-TZIWHRDSSA-N	383.806	4.854	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc4cc(C(F)(F)F)ccc4n1)[C@@H](C2)C3=O	587420278	FFFIFHITGXRDGL-VBKZILBWSA-N	385.341	4.751	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(OC(F)F)c1)CC2=O	587465692	JRXHFBGIKVEUFD-QGZVFWFLSA-N	378.371	4.661	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C(=O)O)(c1sc3ccccc3c1C)CC2=O	587498011	XURLZBDPGUWWCR-QFIPXVFZSA-N	396.464	4.813	0	1	GJAF	
C[C@@]1(c2ccc(NC(=O)NC3CC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587510369	GMRYVKHMMRDQMB-DEOSSOPVSA-N	390.483	4.730	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CC[C@@H]([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587514121	VMDWYVLXOUZUCC-FVJLSDCUSA-N	399.531	4.983	0	1	GJAF	
COCCCc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587597783	RVPULIIRDXYPDB-QPPBQGQZSA-N	390.435	4.674	0	1	GJAF	
COc1cc(Cl)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587705605	YYLYXGHZGLUXOU-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C(F)(F)F)ccn2)N1	587717131	WSKZHMHPSITJDT-ANRSDYALSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCOc3cc(F)ccc32)N1	587736570	WKGGOXLDPJDIES-JEOXALJRSA-N	394.259	4.678	0	1	GJAF	
Fc1cccc2c1[C@H](c1ccc(Cl)c(Br)n1)N1CCC[C@H]1C2	963093408	BOBOZMVUZKNZGI-ZBEGNZNMSA-N	381.676	4.747	0	1	GJAF	
CCc1cc(C(=O)O)c2c(C(C)C)nn(-c3ccc(Br)cc3)c2n1	1857602696	IXYBOOBPHSATEY-UHFFFAOYSA-N	388.265	4.567	0	1	GJAF	
COc1ccc(NC(=O)N[C@@H](C(=O)Nc2ccccc2C)c2ccccc2)cc1	1857647967	HNAKPBOKEAYVLE-OAQYLSRUSA-N	389.455	4.505	0	1	GJAF	
Cc1cccc(C)c1NC(=O)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C	1911571621	JRJLNFWLTBGCJQ-QRJOEMBSSA-N	392.543	4.562	0	1	GJAF	
Cc1cc(N2[C@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)nc(-c2ccccc2)n1	100562898	YUBRFLQVVGZLGE-SFTDATJTSA-N	389.474	4.610	0	3	GJAF	
Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(N(C)C(C)C)cc2)c1C	13782425	JMOKQTVZMIQIBR-UHFFFAOYSA-N	399.516	4.604	0	1	GJAF	
O[C@](Cn1ccnc1)(c1ccc(Cl)cc1)c1ccc(-c2ccncc2)cc1	13892877	ANUBNQDGNKWPKW-QFIPXVFZSA-N	375.859	4.535	0	1	GJAF	
CCS(=O)(=O)Nc1ccc2c(c1)[C@@H](c1ccccc1)Oc1cccc(OC)c1-2	26176738	DICNYMZQJNKWJH-JOCHJYFZSA-N	395.480	4.606	0	1	GJAF	
CC[C@H]1C(=O)c2c(Cl)c(Cl)c3c(c2[C@@H]1c1ccccc1)C[C@@H](C(=O)O)O3	27994246	CWSYFNKRKXSKHZ-KGYLQXTDSA-N	391.250	4.736	0	1	GJAF	
CC(=O)Nc1ccc(Nc2nc(-c3c(C)nc4ccc(C)cn34)cs2)cc1	28824998	YSSUXEXZIPZIAE-UHFFFAOYSA-N	377.473	4.777	0	1	GJAF	
Cc1cc(/C=C2\SC(=N)N(c3nccs3)C2=O)c(-c2ccc(F)cc2)[nH]1	40421365	BJJUFXQAOCOBET-FMVWKBIMSA-N	384.461	4.641	0	1	GJAF	
COc1ccc(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(Cl)cc32)cc1	40896110	WAZQGAQDJSTRRR-INIZCTEOSA-N	376.909	4.937	0	1	GJAF	
O=C(NC12CC3CC(CC(C3)C1)C2)c1c[nH]c2c(-c3ccccc3)cccc2c1=O	72107443	KLLYZIMCEWAWBM-UHFFFAOYSA-N	398.506	4.894	0	1	GJAF	
CCN(C)C(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccccc1	82134248	YIDWZYBUNPQDQX-UHFFFAOYSA-N	394.906	4.544	0	1	GJAF	
CCN(C)C(=O)c1cnc(NCC2CC2)nc1-c1ccc(-c2ccccc2)cc1	82154256	GFJWSTDXGNURBK-UHFFFAOYSA-N	386.499	4.724	0	1	GJAF	
N=C1N[C@@H](c2ccc(Br)cc2)C[C@H]2CC[C@H](CCc3ccccc3)N12	103262072	SGBCZYZSPMGQRF-XUVXKRRUSA-N	398.348	4.884	0	1	GJAF	
COc1ccc2oc(-c3nc4ccc(C(=O)O)cc4nc3N(C)C(C)C)cc2c1	205447575	CYLFJMZLGGCHAU-UHFFFAOYSA-N	391.427	4.594	0	1	GJAF	
O=S(=O)(Nc1ccc(CN2CCCCC2)cc1)c1cc(Cl)cc(Cl)c1	206067903	WOUCWLGBXWQBPO-UHFFFAOYSA-N	399.343	4.780	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255208531	DXOCDBGWDZAYRQ-GITIMQPCSA-N	390.564	4.686	0	1	GJAF	
O=S(=O)(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(Cl)ccc1O	473086406	BWFVUDTXVAWDIG-UHFFFAOYSA-N	386.178	4.519	0	1	GJAF	
COc1ccc2c(c1N)-c1nc3c(C)ccc4c3c(c1C2)-c1ccccc1C4=O	587096429	BCSGANIBQSCCCL-UHFFFAOYSA-N	378.431	4.917	0	1	GJAF	
Nc1cc(C(=O)O)cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1	587249601	OVOCIFIXSORQCL-UHFFFAOYSA-N	389.255	4.548	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC(C)(C)C(=O)O)(c1ccc(Cl)cc1)O2	587376442	CUYLXYCFDKEDKX-OAQYLSRUSA-N	387.863	4.592	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCC[C@@H]1NC(=O)OC(C)(C)C)CC2=O	587467459	ABHXIIWJKJEAOM-PGRDOPGGSA-N	389.492	4.516	0	1	GJAF	
CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587517912	XALTYSLQGNGDNR-UYAOXDASSA-N	385.504	4.689	0	1	GJAF	
CCOC(=O)Cc1ccccc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587527065	VYFUZVVYGLPCKI-DEOSSOPVSA-N	378.468	4.552	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Cl)nc1Cl	587554302	WZBDUWGZTKFQHA-MAUKXSAKSA-N	388.206	4.797	0	1	GJAF	
CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F	587555078	NKKPATLCQLYUDG-DENIHFKCSA-N	380.371	4.633	0	1	GJAF	
CCN(C)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587570502	IZWZLJYIXLUMBU-NZQKXSOJSA-N	375.424	4.551	0	1	GJAF	
O=C(c1ccccc1)c1c(C(F)F)[nH]c2c1c(Br)cc1n[nH]cc12	587622397	MJQOWJXFIRAWQM-UHFFFAOYSA-N	390.187	4.975	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3c(F)cccc3[nH]2)N1	587736687	BKFRPYYHHOYVLT-YYSFKGJASA-N	377.232	4.832	0	1	GJAF	
CCCCn1nc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C	587763294	JDZYWHDCKXVAPT-VOJFVSQTSA-N	380.305	4.517	0	1	GJAF	
CCc1nc2c(s1)[C@]1(CCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587859380	WJOGZVBUGVYORM-XTZNXHDOSA-N	395.341	4.721	0	1	GJAF	
Cc1ccc(-c2ccc(CCC(=O)O)n2-c2ccnc(Br)c2)s1	587940906	QGCWABQNDMFGJK-UHFFFAOYSA-N	391.290	4.689	0	1	GJAF	
COc1ccc2c(c1)[C@H](c1cc3cc(Cl)ccc3[nH]c1=O)N(C(C)C)CC2	962086109	CGIFQHREXGYLPW-OAQYLSRUSA-N	382.891	4.546	0	1	GJAF	
CN(CCCCCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1	28871517	UQDCEXDZFRTSGS-UHFFFAOYSA-N	375.472	4.892	0	1	GJAF	
CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1C(F)(F)F	29331114	LFMYQWHPKVYIOI-XIGQLOAZSA-N	383.366	4.517	0	1	GJAF	
CC(C)c1cccc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3o2)c1	71331377	OCLUDSMFDMYTMT-UHFFFAOYSA-N	388.427	4.981	0	1	GJAF	
CN(Cc1ccccc1)C(=O)[C@H]1CCCc2c1c1cc(F)ccc1n2CCF	82154408	UYBCFXZEIJSNBY-SFHVURJKSA-N	382.454	4.828	0	1	GJAF	
Fc1cc(F)cc(CNC[C@H]2CCC[C@H](CNCc3cc(F)cc(F)c3)C2)c1	95590027	WZPKLPKWJIILNR-HOTGVXAUSA-N	394.456	4.929	0	1	GJAF	
CC/C(Br)=C/C=C/[C@H]1C[C@@H]2O[C@@H](C=C=CBr)C[C@@H]2O1	238777822	UEQYOOYTFGFGQB-NVXRGPGZSA-N	390.115	4.610	0	1	GJAF	
O=S(=O)(Nc1ccccc1)c1ccc(-c2ocnc2Cc2ccccc2)cc1	299825098	WGKJGIIWRDYVJF-UHFFFAOYSA-N	390.464	4.733	0	1	GJAF	
Cc1ccc2nc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)cn2c1	586987806	GSHSBXDFIQBFFH-UHFFFAOYSA-N	377.403	4.775	0	1	GJAF	
Cc1c(Br)ccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12	587040256	GPWGOLNCDXCAGW-HZPDHXFCSA-N	388.334	4.580	0	1	GJAF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3ccc(Br)nc3[nH]2)c1	587241975	MNZYEDIWISTPCT-UHFFFAOYSA-N	387.281	4.762	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCc1ccccc1	587400169	OVDHAYUSEUCCIG-QFIPXVFZSA-N	389.451	4.871	0	1	GJAF	
Cc1ccc(-c2nc3sccn3c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587415973	ZOPKRWBYEXEDFG-SFHVURJKSA-N	389.480	4.968	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ncc(Br)cc1F)CC2=O	587465403	CAHTUTYTUSQWCX-SFHVURJKSA-N	394.240	4.522	0	1	GJAF	
COC(=O)c1[nH]c2c(C)cc(Cl)cc2c1C(=O)c1cn(C)c2ccccc12	587627138	OWHHJJQYZHXVKB-UHFFFAOYSA-N	380.831	4.639	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2[nH]c3nccc-3cc2Cl)N1	587694246	GEEYFSRNMTUJHS-VXJOIVPMSA-N	394.675	4.693	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)cnc2Cl)N1	587703866	HQZQXJUAYMLLCZ-UOWDBTKRSA-N	390.083	4.914	0	1	GJAF	
Cc1c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1C(C)(C)C	587763826	MUMCSVPEECNVQE-NSPYISDASA-N	394.332	4.646	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nccc3ccccc23)N1	587776371	WZNZUZSTFOHGNW-YUNKPMOVSA-N	385.280	4.934	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4c(Br)ccnc4[nH]3)c2)cc1O	587787289	UQWPKDWPISICCQ-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]nc2C2CCCCC2)N1	587793069	JLPVXOAKCZGRCX-NSPYISDASA-N	392.316	4.983	0	1	GJAF	
COc1ccc(OC)c(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1OC	587795429	OPIYXZOONIDIKV-UHFFFAOYSA-N	386.757	4.928	0	1	GJAF	
COc1c(C)cc(C)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587808739	QOSKEHCCMUFSPY-XIKOKIGWSA-N	378.285	4.837	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2CCOc3ccccc32)N1	587835761	QJSXSCNMBVPWQJ-WQBCIRTESA-N	376.269	4.730	0	1	GJAF	
Cc1cc(C)c2c(c1)[C@]1(CCO2)N[C@H](C)Cc2cc(Br)c(F)cc21	587836442	UTMQAVJBKVLPBN-ZUOKHONESA-N	390.296	4.765	0	1	GJAF	
CC(C)Cc1ncc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)s1	587852931	JKSRUHDGOITALW-QGHHPUGFSA-N	383.330	4.867	0	1	GJAF	
Cc1c(F)ccc2c1[C@@](c1cc(Cl)ccc1Cl)([C@H]1CCOC1)NCC2	962299577	OPAFTJWVQCBTLT-XOBRGWDASA-N	380.290	4.867	0	1	GJAF	
CCCCC[C@]1(CCCC(=O)OCC)NCCc2cc3cccc(OC)c3nc21	963059985	VXZUNKTWHZUGFG-XMMPIXPASA-N	398.547	4.898	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12C[C@H]1CC[C@H]2CN1C(=O)OC(C)(C)C	963233540	URNGNZZOHYGIDF-SSYAZSBWSA-N	384.564	4.958	0	1	GJAF	
COc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)C=Cc1ccccc1	2356752001	FWOFSGVAIHDXDD-SDUSCBPUSA-N	391.511	4.603	0	1	GJAF	
N[C@@H](COCc1ccccc1)c1csc(Nc2ccc(C(F)(F)F)cn2)n1	61904895	TVZNGYCFLIXQRR-AWEZNQCLSA-N	394.422	4.517	0	3	GJAF	
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CC=CC1)c1ccccc1	607288	AHJJCDWRBWUNDK-HXUWFJFHSA-N	389.326	4.607	0	1	GJAF	
CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)=O)cc1C	14975086	AITIQURMMRAPNX-UHFFFAOYSA-N	394.519	4.618	0	1	GJAF	
COc1ccc(C(=N)NC(C)C)cc1-c1cc2ccc(C(=N)NC(C)C)cc2o1	40872752	GJSBCNLLCGBADE-UHFFFAOYSA-N	392.503	4.755	0	1	GJAF	
CN(Cc1cccs1)c1ncnc2ccc(-c3ccc4cn(C)nc4c3)cc12	66113536	DOLFNZLEZAHQPX-UHFFFAOYSA-N	385.496	4.881	0	1	GJAF	
CC1(C)C[C@H](O)C[C@](C)(CNc2cncc(Oc3cccc4cccnc34)n2)C1	82068894	VUQFSCABFQEZOI-SBUREZEXSA-N	392.503	4.806	0	1	GJAF	
CCOC(=O)c1c(O[C@H]2C[C@@H](C)CC(C)(C)C2)cc(Cc2ccccc2)[nH]c1=O	95588230	QPHLZDZMLJSDAT-APWZRJJASA-N	397.515	4.736	0	1	GJAF	
O=C1C[C@H](c2ccc(O)cc2)Nc2c(Br)cc(Br)cc21	103213477	XPTLQHDXKGLQDG-CYBMUJFWSA-N	397.066	4.657	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3C)cc2C(=O)O)cc1	103248425	XLBYAOPJMJZYGW-UHFFFAOYSA-N	397.452	4.595	0	1	GJAF	
CCCn1cc(-c2ccccc2)nc1SCc1cn2c(C)cc(C)nc2n1	113420689	AAUKISQJZVSLBR-UHFFFAOYSA-N	377.517	4.912	0	1	GJAF	
Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cncc(-c2ccccc2Cl)c1	203323166	CNHNUQHLRHSHCG-FQEVSTJZSA-N	394.858	4.656	0	1	GJAF	
CN(C)CC(C)(C)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1	221746771	AJCGPOFUGWXBGB-UHFFFAOYSA-N	392.524	4.955	0	1	GJAF	
NCCCN1CCCN2CCCC[C@@H]2CCCCCCCCCCCC1=O	238750325	VUYHCSCZHZGRCF-QFIPXVFZSA-N	379.633	4.713	0	1	GJAF	
Cc1ccc(CSCCc2nc3cc(Br)c(C)nc3[nH]2)cc1	586971370	VOVXMEKKVNURIP-UHFFFAOYSA-N	376.323	4.813	0	1	GJAF	
Clc1cc2nc(CCNc3ccc(Br)cc3)[nH]c2c(Cl)n1	586995300	JJRGACTYKJPJRH-UHFFFAOYSA-N	386.080	4.682	0	1	GJAF	
O=C(c1ccc(F)cc1)c1ccccc1-c1nc2c(Br)ccnc2[nH]1	587162101	CLUFSQXYONBHJO-UHFFFAOYSA-N	396.219	4.758	0	1	GJAF	
CC(C)C[C@H](CN(C)C)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332338	DKVDNPXLDWVXPR-CUHUQNRHSA-N	399.506	4.873	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1c(C(C)C)nn3ccccc13)(C(C)C)O2	587395136	OXCAKJRWXAAIFI-HSZRJFAPSA-N	377.488	4.865	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cc(Cl)ccc1Br)[C@@H](C2)C3=O	587414834	XXGPFYVAJBHQTG-UGSOOPFHSA-N	393.664	4.774	0	1	GJAF	
CC[C@@]1(c2ccc(OC(F)(F)F)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587420303	FKCKTAPMHUZQDA-BEFAXECRSA-N	378.346	4.647	0	1	GJAF	
COc1ccccc1-c1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)on1	587525798	ODEIMLANMGAPNP-OAQYLSRUSA-N	375.424	4.936	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCOc1ccc(Cl)cc12	587552877	SXVRFIMEVMHLGI-DENIHFKCSA-N	394.810	4.685	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1nc2cc(F)ccc2s1	587571609	QSGMSXSYMRKZSY-YLJYHZDGSA-N	393.395	4.844	0	1	GJAF	
Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n(C2CCCC2)n1	587583678	WOIDDTTXOSLMJI-NFBKMPQASA-N	390.439	4.715	0	1	GJAF	
C[C@]1(c2nc3ccccc3s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587620101	XFLXTZDXIUCUOL-GCJKJVERSA-N	389.432	4.879	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3[nH]nc(Cl)c3c2)N1	587705298	MMGDOBKJOUJGDO-PWJLMRLQSA-N	394.675	4.742	0	1	GJAF	
CCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(F)c1	587724390	HPJLJKLFHDCGON-XTZNXHDOSA-N	382.248	4.750	0	1	GJAF	
CCn1c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)nc2ccccc21	587756735	LTDIXZSAWOKMBG-VOJFVSQTSA-N	388.284	4.581	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ncc[nH]2)(C2CCCCC2)N1	587793006	PWZUQJDIBWYRLC-BLVKFPJESA-N	392.316	4.669	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3c2[nH]c2ccccc32)N1	587801915	IDUUSVYMOBJZAZ-BIBXISHDSA-N	385.280	4.794	0	1	GJAF	
CSc1ccc(C(=O)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587841470	AZKDFFFWROSQID-BMLIUANNSA-N	394.309	4.768	0	1	GJAF	
COc1ccc2c(c1)[C@@](CCC(=O)O)(c1ccc(C)cc1C)N(C(C)C)CC2	962089464	JNMALAHUCXVLMW-XMMPIXPASA-N	381.516	4.687	0	1	GJAF	
C[C@@]1(C(=O)c2cccc(C(F)(F)F)c2)c2ccc(F)cc2C[C@H]2CCCN21	963112527	PWAALRHXUQDGAZ-XLIONFOSSA-N	377.381	4.963	0	1	GJAF	
O=C(NC[C@H]1CC[C@H](Oc2ccnc3ccccc23)CC1)c1cccc(F)c1	1772631132	FANXANPYCNOZRR-RUCARUNLSA-N	378.447	4.742	0	1	GJAF	
c1cc(N2CCOCC2)nc(Nc2ccc(OCCCC3CCCCC3)cc2)n1	1857572591	KIAXOLKYWXLKMS-UHFFFAOYSA-N	396.535	4.796	0	1	GJAF	
CC=C1[C@@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]2CC[C@@H]1[C@@]1(C)CCCC(C)(C)C1	2356596726	OPYIJBCSSUHECU-GBQYIURDSA-N	392.536	4.990	0	1	GJAF	
O=S(=O)(c1ccc(/C=C/c2ccc(F)cc2F)nc1)c1ccccc1F	28889309	PNIRAOQLYCRNSM-SOFGYWHQSA-N	375.371	4.502	0	1	GJAF	
O=C(N[C@H]1CCCN2c3c(Cl)cccc3Oc3ccccc3[C@H]12)C(F)(F)F	29037492	PMSYYGKQHBGDOK-XJKSGUPXSA-N	396.796	4.834	0	1	GJAF	
CCC[C@H](Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1cccc(OC)c1	43121906	WEQWBYZBYZEDJH-SFHVURJKSA-N	379.460	4.820	0	1	GJAF	
COc1ccc2c(c1)CCC[C@@H]2[C@H](C)NC[C@H](O)c1cccc(C(F)(F)F)c1	45325118	FCDDINLKSATBEN-ZKYUUJBMSA-N	393.449	4.846	0	1	GJAF	
CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(-c2nnn[nH]2)cn1	58584095	LAVVEKRPDLBLLX-UHFFFAOYSA-N	376.508	4.769	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccc(F)cc2)n1	82141040	PNTBSNRYKVILJN-JYJNAYRXSA-N	384.499	4.611	0	1	GJAF	
Cc1cccc(N2C(n3cncn3)=Nc3ccccc3[C@@H]2CC(=O)C(C)(C)C)c1	103182376	VSYIKTIAAVDIJP-FQEVSTJZSA-N	387.487	4.689	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCCC(=O)N1Cc1nc2ccccc2s1	215900318	OAZRKJVWHBACBD-HNNXBMFYSA-N	382.485	4.567	0	1	GJAF	
Cc1ccc(NC(=S)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)cc1	504674352	XHWQQIQHOPLJDJ-MPJJRAAHSA-N	381.589	4.587	0	1	GJAF	biogenic
CCOc1cc(/C=C/c2nc3cccc(O)c3[nH]2)cc(Br)c1OC	586977262	DNWBHSJNRMMCRN-BQYQJAHWSA-N	389.249	4.609	0	1	GJAF	
COC(=O)c1cccc(-c2nc3cccc4c3c(c2C)-c2ccccc2C4=O)c1O	587106532	JBDHHSFFDBAPGX-UHFFFAOYSA-N	395.414	4.914	0	1	GJAF	
C[C@@H](c1nc2cnccc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21	587200365	YZTTYXJVIICDQF-HNNXBMFYSA-N	398.466	4.900	0	1	GJAF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1	587241508	DUUSJLBQYCPWBO-UHFFFAOYSA-N	387.386	4.926	0	1	GJAF	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587349431	FWNNCGHLQWWYSU-CVKIWWORSA-N	394.442	4.654	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccc(F)cc1F)[C@@H](C2)C3=O	587425968	IXSCUXYQVOQPJD-MBSDFSHPSA-N	378.374	4.665	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(OC(F)(F)F)c1)CC2=O	587464004	GEIJPGHAMASNDY-QGZVFWFLSA-N	396.361	4.958	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC)c(CN(C)C)c1)CC2=O	587469258	MDFHYPPXOTVNCH-QFIPXVFZSA-N	383.488	4.512	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1nc(-c3ccco3)n3ccccc13)CC2=O	587488597	QOQPUJKJWYLBRC-FQEVSTJZSA-N	388.423	4.959	0	1	GJAF	
COc1ccc([C@]2(CCN(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1F	587503272	GBWZJQYJOHEAGC-DEOSSOPVSA-N	397.490	4.526	0	1	GJAF	
C[C@@H]1CN(Cc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587516240	AWZNPQSIEIBIOE-IQGLISFBSA-N	375.512	4.811	0	1	GJAF	
Cc1ccc2[nH]c3c(c2c1)CC[C@]31Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592990	ZUKCPSJVKKDPOY-PXDATVDWSA-N	397.430	4.985	0	1	GJAF	
Cc1ccc(F)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1F	587720024	QSBGZTGKHPWEPH-MLCYQJTMSA-N	384.239	4.973	0	1	GJAF	
COc1ccc2c(c1)C[C@@]1(CC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587806670	IHPSPCMNNPGWHP-FKIZINRSSA-N	390.296	4.515	0	1	GJAF	
Cc1ccc(C)c([C@]2(c3cccc(CN4CCC4)c3)NCCc3ccc(O)cc32)c1	963329667	QKTGPYZRFOHNAL-MHZLTWQESA-N	398.550	4.652	0	1	GJAF	
CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2F)c(F)c1N	1857540348	HTEOQKUNHVRAEB-UHFFFAOYSA-N	389.324	4.746	0	1	GJAF	
CC[C@@H]1CCc2cc(OC)c(OC)cc2N1c1cc(OC)c(OC)c(OC)c1	1857763711	NCJWNSPEUKQAEX-OAHLLOKOSA-N	387.476	4.593	0	1	GJAF	
CC(C)(O)C=C[C@@H]1[C@H]2c3c4cc5oc(=O)ccc5c3O[C@@]1(C)CC[C@H]2C(C)(C)O4	2356380996	XJVLUNWXBDSSSA-LAQHFVPDSA-N	396.483	4.552	0	1	GJAF	
COc1cccc([C@@H](NC(C)=O)c2nc(-c3cc4ccccc4o3)cs2)c1	61904698	WEJOTWKOGCNDPM-HXUWFJFHSA-N	378.453	4.790	0	3	GJAF	
C[C@]1(C(=O)Nc2cnc3ccccc3c2)CCN1Cc1ccc2ccccc2c1	61906019	JXWANCPPEPRKCN-RUZDIDTESA-N	381.479	4.991	0	3	GJAF	
COc1cc2c(cc1Cl)CCN(CCCCN(C)C)C[C@H]2c1ccccc1	13743891	WOPDWQCRTGCGSI-NRFANRHFSA-N	386.967	4.680	0	1	GJAF	
CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc4c(cc23)OCO4)C1(C)C	14975812	XRCNHDKTUWVWGJ-UHFFFAOYSA-N	383.488	4.662	0	1	GJAF	
CN1CCCC[C@@H]1COc1c(-c2ccccc2)c(=O)[nH]c2cc(Cl)ccc12	26577182	BDRVCSCUCFENQI-QGZVFWFLSA-N	382.891	4.712	0	1	GJAF	
CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(Cl)cc2)n1	45321070	SKPXLMXWSWFUSF-UHFFFAOYSA-N	387.959	4.884	0	1	GJAF	
C[C@H](CNC(=O)c1cccc2cc[nH]c12)c1cccc(C(=O)c2ccccc2)c1	53314913	JAGRVCWIGSNHBP-QGZVFWFLSA-N	382.463	4.932	0	1	GJAF	
O=C(Nc1nnc(-c2ccoc2)o1)c1cc(-c2ccccc2)nc2ccccc12	66124168	ULAQNZQYGJRIBT-UHFFFAOYSA-N	382.379	4.797	0	1	GJAF	
CC(=O)c1c(Nc2ccc(Br)cc2)[nH]c2c(F)ccc(F)c2c1=O	84604470	SUTJPWOSTKUUQO-UHFFFAOYSA-N	393.187	4.515	0	1	GJAF	
Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O	96284467	DRSQZZRFHBWKKZ-AWEZNQCLSA-N	399.903	4.749	0	1	GJAF	in-vitro
COc1ccccc1CN1[C@@H]2CNC[C@H]1[C@H]2c1ccc(/C=C/c2ccccc2)cc1	100107873	NIENTQFCMZZASN-WAXJUZOFSA-N	396.534	4.805	0	1	GJAF	
CCC(=O)c1ccc2c(c1)CC[C@H]1[C@@H]2CCCN1C(=O)c1ccc2c(c1)N=CC2	100620844	RURSWJNEWJPYQR-GGAORHGYSA-N	386.495	4.872	0	1	GJAF	
COc1cc2c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)c[nH]c2cc1Cl	169339722	VYRKFEHSPWPUJM-UHFFFAOYSA-N	386.923	4.705	0	1	GJAF	
O=C(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)NCc1ccco1	169351979	UDOOMULCTWPTDA-UHFFFAOYSA-N	375.346	4.704	0	1	GJAF	
Cc1cccc(NC(=O)[C@]23CCC[C@@](NC(=O)c4cccc(Cl)c4)(CC2)C3)n1	169710866	AXIQDNJOMGBWRL-FGZHOGPDSA-N	397.906	4.505	0	1	GJAF	
CCOc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2CCOCC3)ccc1Cl	222997555	ZFCLOKCAYKRKDI-UHFFFAOYSA-N	397.906	4.854	0	1	GJAF	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@@]43C)[C@H]1CC[C@@H]2C(=O)Nc1ccccc1	261179620	VSFAEOLUWMPHBZ-XNWMKJFUSA-N	392.543	4.539	0	1	GJAF	
COc1cc(C(=O)c2ccn(-c3cccc(NC(C)C)c3)c2)cc(OC)c1OC	299825488	CWWDKBBBZMWYDP-UHFFFAOYSA-N	394.471	4.554	0	1	GJAF	
CC(C)(SCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1)C(=O)O	586958886	HUEPEFYUJCBYCQ-UHFFFAOYSA-N	383.498	4.936	0	1	GJAF	
COC(=O)c1ccc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c2c1	587068034	WOBKGBYDSNZAOU-UHFFFAOYSA-N	392.842	4.829	0	1	GJAF	
O=C(Nc1ccccc1)c1ccc(-c2nc3nc(Br)ccc3[nH]2)cc1	587243704	HGCMIBUEEPFGFL-UHFFFAOYSA-N	393.244	4.640	0	1	GJAF	
C[C@@]1(c2csc(C(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587377312	RJPZHYYCFFPVSF-RXVVDRJESA-N	398.411	4.565	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc4cc(Br)ccc4o1)[C@@H](C2)C3=O	587417116	ITYPCHHUWQNVRR-ORAYPTAESA-N	385.213	4.693	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(C)n(Cc4ccccc4F)c1C)[C@@H](C2)C3=O	587427298	SDPODSXKTOBZTB-CYFREDJKSA-N	391.442	4.790	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4cccc(C(=O)O)c4)s1)[C@@H](C2)C3=O	587451292	MPSXECFWKGEDAA-YCRPNKLZSA-N	392.432	4.611	0	1	GJAF	
Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccnc12	587587303	NLXNWLLEDMLYHJ-RDPSFJRHSA-N	383.403	4.952	0	1	GJAF	
CCc1nc(C)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1	587611734	JLUGHUWAICTGSI-UWJYYQICSA-N	381.453	4.597	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3cccc(F)c23)N1	587739243	UVSPFZQZZSCISI-YYSFKGJASA-N	377.232	4.832	0	1	GJAF	
Cc1cc(/C=C/[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C)n1	587769921	HBFSJYDQUPFMFH-VVCRDSPSSA-N	375.285	4.889	0	1	GJAF	
Cc1cc(/C=C/[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C)n1	587769926	HBFSJYDQUPFMFH-YPYBPIMSSA-N	375.285	4.889	0	1	GJAF	
COc1cc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)cc(OC)c1O	587785949	QCLSJLSJQXQADB-UHFFFAOYSA-N	376.412	4.532	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ncc[nH]2)(C2CCCCC2)N1	587791626	MFVUVZQBTQFTAN-CWTRNNRKSA-N	392.316	4.669	0	1	GJAF	
Cc1oc2c(c1C)[C@]1(CCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587831052	VOFCOBMTCOLGOE-GIGQVBGESA-N	378.285	4.912	0	1	GJAF	
CCOC(=O)CC[C@@]1(c2cccc(Cl)c2)NCCc2cc(C)c(F)cc21	962297165	IVYSLSRSMNZSET-NRFANRHFSA-N	375.871	4.520	0	1	GJAF	
CC1(C)CC(Nc2nc[nH]n2)=C[C@@]2(C1)NCCc1cccc(-c3ccccc3)c12	962656437	AXPNYXBBIBLDHW-DEOSSOPVSA-N	385.515	4.629	0	1	GJAF	
NC(=O)N1CCc2sccc2[C@H]1c1cnn(C2CCCC2)c1-c1ccccc1	962703570	MDXKVNNIBIIUQB-NRFANRHFSA-N	392.528	4.753	0	1	GJAF	
Cc1ccncc1[C@]1(c2ccc(Cl)cc2Cl)NCCc2ccc(O)cc21	963343349	UFSCZCYDWOCGNE-OAQYLSRUSA-N	385.294	4.840	0	1	GJAF	
Cc1c(O)ccc2c1C1(N[C@H](C(=O)O)C2)[C@H](C)CC([C@H]2C[C@H]3CC[C@H]2C3)C[C@H]1C	963492664	SPMBRPZVSIPWBX-KCJKOSLWSA-N	397.559	4.613	0	1	GJAF	
CN(CC[C@H](Oc1ccc(-c2ccccc2)cc1)c1ccccc1)CC(=O)O	26168596	BUORAFGZHUKCEF-QHCPKHFHSA-N	375.468	4.880	0	1	GJAF	
CCOC(=O)[C@@H](Cc1ccc(Cl)cc1)Nc1nc2ccc(OC)cc2s1	27992376	HUWHZXHWRZIGLK-MRXNPFEDSA-N	390.892	4.545	0	1	GJAF	
NC[C@H]1CCCN1Cc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1	45167196	WNMQBALMSCQORM-GOSISDBHSA-N	388.540	4.882	0	1	GJAF	
COc1ccc(C(=O)[C@H]2C[C@H]2CN2CC=C(c3c[nH]c4ccccc34)CC2)cc1	45324460	AVQBFPTVHRARID-UGKGYDQZSA-N	386.495	4.785	0	1	GJAF	
COc1ccc2cc(-c3ccc([C@@]4(O)CN5CCCC[C@@H]5CO4)cc3)ccc2c1	64512949	FQOHITNGFXAXCL-ILBGXUMGSA-N	389.495	4.545	0	1	GJAF	
CCOC(=O)c1c(C)oc2nc(Nc3cccc(C)c3)nc(N(CC)CC)c12	64527889	MFGYFEFHAQEQFO-UHFFFAOYSA-N	382.464	4.606	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccccc2F)n1	82151843	CYIUVWSLSGZTMS-HNNXBMFYSA-N	384.499	4.898	0	1	GJAF	
Cc1cc(-c2c(O)c3cc(-c4ccc(N(C)C)cc4)c(Cl)cc3[nH]c2=O)no1	95576032	QQMXLVUNZBLVIC-UHFFFAOYSA-N	395.846	4.584	0	1	GJAF	
C[C@@H]1[C@H]2Cc3cc(Br)c(O)cc3[C@@]1(C)CCN2Cc1ccccc1	169340604	NSACQIZSURMXBW-MMACOIQUSA-N	386.333	4.879	0	1	GJAF	
COc1ccc([S@](=O)c2c(O)c(-c3cccnc3)cc3ccccc23)cc1	299836505	NMOFMDVMKMFXQX-MHZLTWQESA-N	375.449	4.783	0	1	GJAF	
CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(C(C)(C)C)cccc3[nH]2)cc1	586937412	DDRGAPZDBWJCIH-CQSZACIVSA-N	385.533	4.604	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cccc(N4CCC4=O)c3)nc3ccc(O)c1c23	586988866	YJLIHTMGAJLTMM-UHFFFAOYSA-N	392.414	4.556	0	1	GJAF	
O[C@H](c1ccc(Br)cc1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	586996276	CXKZMAOSVJPTIB-CYBMUJFWSA-N	389.146	4.565	0	1	GJAF	
O=C(O)c1cc(F)cc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc12	587064464	KLNAESPEGWUOFP-UHFFFAOYSA-N	386.766	4.893	0	1	GJAF	
Clc1cccnc1-c1nc2cc(Br)c(Br)cc2[nH]1	587064786	GXDQBPATFYKREH-UHFFFAOYSA-N	387.462	4.803	0	1	GJAF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc(C(F)(F)F)cnc2[nH]1	587076667	YFGLYIHAGBKZJQ-UHFFFAOYSA-N	377.757	4.791	0	1	GJAF	
Cc1cc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c2cc1C	587240192	REVIXLULKPYZQX-FMKFIRIRSA-N	399.535	4.735	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CCCC[C@H]1c1ccc(OC)c(F)c1)[C@@H](C2)C3=O	587428146	XGKDEAUPJHDJCE-QQMNAOGKSA-N	382.431	4.687	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCC)([C@H](C)NC(=O)OC(C)(C)C)CC2=O	587471551	SZFLGHGVMKDOPT-FPTDNZKUSA-N	391.508	4.762	0	1	GJAF	
COc1cccc(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587540447	ACVNVMMHXRDSJF-GHTZIAJQSA-N	382.799	4.757	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Cl)cc2N)N1	587696045	KMXDEWKFINHZRV-XLFHBGCDSA-N	383.692	4.622	0	1	GJAF	
CC(=O)[C@@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587698233	ITFNFJFHALFQJC-MGNBDDOMSA-N	396.687	4.608	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(F)(F)C(F)(F)F)N1	587710874	UVESMSMAIXKWBI-KSBSHMNSSA-N	376.138	4.535	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncccc2C(F)(F)F)N1	587714613	WEMCGLKJQNBNQJ-AYVTZFPOSA-N	389.190	4.626	0	1	GJAF	
CCOc1ccc(F)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587735234	XLEBCTTXVQZUQZ-YPMLDQLKSA-N	382.248	4.750	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3[nH]c(O)cc3c2)N1	587801077	DCPBJPDNOWNRIH-GIGQVBGESA-N	389.268	4.573	0	1	GJAF	
Fc1cc(Br)cc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c12	587949783	BRHQVDQWWILLPI-UHFFFAOYSA-N	379.273	4.950	0	1	GJAF	
CCCCCCNC(=O)Oc1cccc(-c2ccc([C@H](C)C(=O)O)cc2N)c1	653739111	TYFDFVOVTFVCLR-HNNXBMFYSA-N	384.476	4.793	0	1	GJAF	
CCOC(=O)c1ncc(Cl)cc1[C@@]1(C)N[C@H](CC)Cc2c1[nH]c1ccccc21	962952038	PQGRNGNGOODNTJ-JLCFBVMHSA-N	397.906	4.581	0	1	GJAF	
CSCC[C@H](C(=O)NC(C)(C)C)n1c(-c2ccccc2)nc2ccccc21	95599983	WGCAGLMHNYZWMY-LJQANCHMSA-N	381.545	4.912	0	3	GJAF	
Cc1sc(C(N)=O)nc1-c1cccc(-c2ccccc2OC(F)(F)F)c1	58581545	DXHGLNZVLLYULD-UHFFFAOYSA-N	378.375	4.783	0	1	GJAF	
COc1ccc(-c2ccc3ncnc(NCc4nc(C)cs4)c3c2)cc1OC	66148009	BAAKDVYEPNQGRP-UHFFFAOYSA-N	392.484	4.691	0	1	GJAF	
COc1ccc2nc(C(F)(F)F)c3c(C)nc(-c4ccccc4Cl)n3c2n1	73163897	RMDSNENKGQYVPN-UHFFFAOYSA-N	392.768	4.934	0	1	GJAF	
O=C(c1cnc(NCC2CCCCC2)nc1-c1ccc(F)cc1)N1CCCCC1	82140403	VTOILPOBMMHSBE-UHFFFAOYSA-N	396.510	4.901	0	1	GJAF	
O[C@H]1C[C@@H]2CCCC[C@H]2C[C@H]1N1CCC(c2ccccc2Br)CC1	84758517	YDRNNYAJXYKXEA-PZBISTMVSA-N	392.381	4.958	0	1	GJAF	
COc1ccc(/C=C/C(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1	95593531	NZWOVWRRARTTQX-BJMVGYQFSA-N	395.890	4.528	0	1	GJAF	
Cc1ccc2c(c1)-c1nnc(-c3ccc(C4(N)CCC4)cc3)n1-c1cccnc1N2	96174151	GVTATTDEXZWFAG-UHFFFAOYSA-N	394.482	4.700	0	1	GJAF	
O=C(Nc1ccccc1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(/C=C/c2ccccc2)cc1	100101600	ODCBNSLJZZSZIE-VVVPJILLSA-N	395.506	4.829	0	1	GJAF	
CSc1nc(N)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1ccc(F)cc1	103662100	WWGCEEYWKQACGR-CQSZACIVSA-N	384.480	4.770	0	1	GJAF	
C[C@@H](C(=O)Oc1ccc(C(N)=S)cc1)c1ccc(-c2ccccc2)c(F)c1	149206981	CKARSDXNIPBUGS-CQSZACIVSA-N	379.456	4.836	0	1	GJAF	
Clc1ccccc1[C@H]1C[C@H](c2cccc(Br)c2)N=C2N=NNN21	213604022	ODOZGAONIWIFMB-HUUCEWRRSA-N	390.672	4.832	0	1	GJAF	
O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCO3	299852006	LWIJJFXBSZFQMN-UHFFFAOYSA-N	387.435	4.897	0	1	GJAF	
Cc1cc2nc(-c3sc(Br)nc3C)[nH]c2cc1Br	587012380	WYTLZTYZXHDPGO-UHFFFAOYSA-N	387.100	4.828	0	1	GJAF	
Cc1cc2nc(-c3cccc(=O)n3CCOc3ccccc3Cl)[nH]c2cc1C	587064982	YCIWTCXKOOSVCM-UHFFFAOYSA-N	393.874	4.741	0	1	GJAF	
NC(=O)c1cccc2[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc12	587069455	DFIDRBXVAXDYKT-UHFFFAOYSA-N	377.831	4.561	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1	587168513	YSBNSGKRIYXEDY-GFCCVEGCSA-N	394.237	4.773	0	1	GJAF	
O=C(CCCS(=O)(=O)Cc1ccccc1)c1coc2ccc(Cl)cc12	587279503	WXSOHOOHUZYMIS-UHFFFAOYSA-N	376.861	4.664	0	1	GJAF	
CCc1cnccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587342127	YZEMDSVNQAFQKY-GMAHTHKFSA-N	377.415	4.763	0	1	GJAF	
COC(=O)[C@@H](N=O)c1nc2c(oc3ccccc32)c(-c2cccc(OC)c2)c1C	587360995	UDGGQDXSRPTEQZ-FQEVSTJZSA-N	390.395	4.946	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccc(C(C)C)cc1)(c1cccnc1)[C@@H](C2)C3=O	587435485	FWHWSWOAXUDFPB-OFVILXPXSA-N	385.463	4.905	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(-n3ccnc3)c(F)c1)CC2=O	587465717	HHJBJQIUZDGQDY-JOCHJYFZSA-N	380.419	4.550	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C1CCC1)([C@@H](C)C(=O)OC(C)(C)C)CC2=O	587478485	AUPXDAYZFCSPKS-PSLXWICFSA-N	388.504	4.827	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(Cc1cccc(C)c1)CC2=O	587480493	KNOSJLJDBDUAHH-XMMPIXPASA-N	396.483	4.553	0	1	GJAF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1c2ccc(Cl)c1Cl	587497684	FRCHTADBZUQRKJ-FQEVSTJZSA-N	388.250	4.685	0	1	GJAF	
O=C1C[C@]2(CC[C@@H]3CN(Cc4ccccc4)C[C@@H]32)Oc2c1ccc1c2CCCC1	587518106	AVLXCSOVRHQGMA-SEIBCYHCSA-N	387.523	4.811	0	1	GJAF	
C[C@@]1(c2cc(F)c(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587557690	OLQZFCNUFAIEDL-RXVVDRJESA-N	386.325	4.687	0	1	GJAF	
C[C@]1(CSc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608441	QOEUSKGRUTWKKG-SIKLNZKXSA-N	378.449	4.905	0	1	GJAF	
Cc1ccc([C@@]2(C3CCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)o1	587614588	CYMDPSGGCFOKMW-NFBKMPQASA-N	376.408	4.951	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(=O)c2cccc(Cl)c2)N1	587700903	NDMHKHHAVSFIJH-MLCYQJTMSA-N	396.687	4.874	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(F)c(F)c2F)N1	587720294	NDJGAHKDZVGEBY-QPFGOUBPSA-N	388.202	4.803	0	1	GJAF	
Cc1nc2scc(C)n2c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587854857	HHAMVKQGSHOAEF-GLEZIHRCSA-N	394.313	4.538	0	1	GJAF	
Cc1ccnc2c1CCN[C@@H]2c1ccc(OC(F)(F)F)c(C(F)(F)F)c1	963087753	LRBRIKZXKUKSCC-CQSZACIVSA-N	376.300	4.543	0	1	GJAF	
CCN(C(=O)CCn1c(N2CCC(C)CC2)nc2ccccc21)C1CCCCC1	1857553172	NFOJTZVWGVUUTC-UHFFFAOYSA-N	396.579	4.844	0	1	GJAF	
CCOc1cc(OC)c(C(=O)Nc2cccc3c2CCN(C)[C@H]3C)cc1Cl	4394139	AMTIQANOOBNZPV-ZDUSSCGKSA-N	388.895	4.549	0	1	GJAF	
O=C(N[C@@H](Cc1ncc[nH]1)c1ccccc1)C(c1ccccc1)c1ccccc1	13741260	UVRBMKBURSBZMH-QFIPXVFZSA-N	381.479	4.642	0	1	GJAF	
CCc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1	59182388	FARDIRBBHGVIGJ-UHFFFAOYSA-N	380.498	4.553	0	1	GJAF	
Cc1nc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)cs1	72179470	ZHZBXFUVSNJEQL-UHFFFAOYSA-N	378.925	4.587	0	1	GJAF	
COc1cc(/C=C\C2=C[C@H]3c4ccccc4N(C)[C@H]3C=C2)cc(OC)c1OC	101029296	CCDUESIHTHPSFY-AGQTVFSJSA-N	375.468	4.824	0	1	GJAF	
CCCCCOc1ccc([C@H]2COC(c3c(Cl)c(CC)nn3C)=N2)cc1	103169329	RNQAXBCQIRPXLJ-QGZVFWFLSA-N	375.900	4.723	0	1	GJAF	
CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)cc1Cl	116233361	YORXVDFXIQGHAF-UHFFFAOYSA-N	388.634	4.996	0	1	GJAF	
O[C@@H]1CN2CCCCCC/C=C\C3=C[C@@H]4CN5CCCC/C=C\CC[C@@](C2)([C@H]14)[C@@H]35	238740291	YHGBYODXAONAIL-UEMOUZLGSA-N	396.619	4.547	0	1	GJAF	
O=S(=O)(/C=C/c1nc2ccc(Oc3ccccc3)cc2[nH]1)c1ccccc1	586923911	ACAXGRNCNCMARI-BUHFOSPRSA-N	376.437	4.800	0	1	GJAF	
Cc1ccc(-c2nc(-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)cs2)o1	587016135	GZYJQUYAKSDRBP-UHFFFAOYSA-N	385.758	4.669	0	1	GJAF	
Cc1ccc(Cc2nc3c(F)cnc(Br)c3[nH]2)cc1C(F)(F)F	587095567	LCUXVDLXVZMXKD-UHFFFAOYSA-N	388.162	4.778	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3ccc(F)cc32)[C@@H]1c1ccc(F)cc1	587329658	DBRSHDVWQWUFHL-GGAORHGYSA-N	378.374	4.871	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(-c3cccc(C(=O)O)c3)c1)O2	587410198	YVTYNXZRICEJPU-XMMPIXPASA-N	387.435	4.823	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](CCc1cccc(C(F)(F)F)c1F)[C@@H](C2)C3=O	587418747	CHPZJBFBSKGBKF-HIFRSBDPSA-N	380.337	4.602	0	1	GJAF	
CCC(C)(C)c1ccc(OCc2nc3ccc(OCCN(C)C)cc3[nH]2)cc1	587564043	FVAYNTXMSCABIE-UHFFFAOYSA-N	381.520	4.770	0	1	GJAF	
COc1cc(C)c(C)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587596099	UOZIICQDDWAWMP-ZJSXRUAMSA-N	390.435	4.895	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CC1C[C@H]3CC2C[C@@H](C1)C3	587604008	QMWMXYVDRHOVES-UTSACAOBSA-N	376.452	4.939	0	1	GJAF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(C)cc3)c([C@H](C(=O)O)n3cncn3)c2c1	587643414	UEBXYMGNSSZUFS-OYHNWAKOSA-N	388.471	4.922	0	1	GJAF	
COc1cc(Cl)ccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587696624	LPIDUEDUAJWAFY-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Cl)cc(C(=O)O)c2)N1	587704490	UYSSCVLUSMSJDT-VPTHRUTESA-N	398.659	4.563	0	1	GJAF	
CCOc1cc(F)ccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587730072	WSTSEBKOYWWKDQ-MLCYQJTMSA-N	382.248	4.750	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn(C3CCCCC3)c2)N1	587762690	ZKCLKQXIMFLCAN-CWTRNNRKSA-N	392.316	4.914	0	1	GJAF	
COc1cccc2cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)[nH]c12	587805984	UEJOGRIXMFEDIU-DGIBIBHMSA-N	389.268	4.702	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]([C@H]3CCOC3)C2)N1	587836332	SSHJPMXQFOSTAA-NFWAQSGPSA-N	382.317	4.544	0	1	GJAF	
COc1ccc2c(c1)C[C@@H](c1nc3c(Cl)c(Br)cnc3[nH]1)CC2	587936977	FIRNVHOQNJPYSB-JTQLQIEISA-N	392.684	4.655	0	1	GJAF	
Cn1nc(-c2ccccc2)cc1[C@H]1c2cccc(F)c2CCN1[C@@H]1CCSC1	962718284	XVASUTHDWJJAKL-UZUQRXQVSA-N	393.531	4.679	0	1	GJAF	
Fc1ccc2c(c1)C[C@H]1CCCN1[C@@H]2c1cc2cc3c(cc2nc1Cl)OCO3	963096670	FYJICKDRVXPAIP-VFNWGFHPSA-N	396.849	4.866	0	1	GJAF	
CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)OC)NC(=O)[C@H](C)N	1772588751	JFMNGPHJXVSSPJ-LGDBWNHCSA-N	382.589	4.639	0	1	GJAF	
C[C@H]1c2ccccc2N(Cc2ccccc2)CCN1C(=O)NCc1ccccc1	1772611041	NCPJBCOUXDTXQP-FQEVSTJZSA-N	385.511	4.980	0	1	GJAF	
O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1NCc1ccncc1	1772614745	MNDCIRRSWDGYBV-UHFFFAOYSA-N	394.478	4.608	0	1	GJAF	
O=[S@@](Cc1cscn1)[C@H](c1ccccc1)c1ccc(Br)cc1	1857598881	AULDNIRJFAYHPL-VGSWGCGISA-N	392.343	4.944	0	1	GJAF	
O=C(Nc1cccc(C(=O)O)c1)Nc1cc2cc(Br)ccc2o1	1911570977	AXRGZLPZOZQIEI-UHFFFAOYSA-N	375.178	4.538	0	1	GJAF	
COc1cc(OC)cc(O[C@@]2(C)CCN(Cc3ccc(OC(C)C)cc3)C2)c1	61903110	UVDJZSXRQGAZSL-QHCPKHFHSA-N	385.504	4.534	0	3	GJAF	
O=C1Nc2cccc(Br)c2CN1c1csc(-c2ccncc2)n1	14974661	CFWHZRPUZQMMGO-UHFFFAOYSA-N	387.262	4.520	0	1	GJAF	
CC(C)N(CC[C@@]1(c2ccccc2Cl)C(=O)N=CN2CCCC[C@@H]21)C(C)C	28754932	NCCQHGGIVKPOFM-IRLDBZIGSA-N	389.971	4.510	0	1	GJAF	
NCCN(C/C(Cl)=C/c1ccccc1)C(=O)CCCc1c[nH]c2ccccc12	28825771	CCKWXYYVMDONEI-HKWRFOASSA-N	395.934	4.558	0	1	GJAF	
Cc1ccn(-c2ccc(C(C)(C)C)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1	40976132	OLGFKJJJBLWTNP-UHFFFAOYSA-N	384.483	4.636	0	1	GJAF	
CC(=O)N[C@@H](C)CCc1ccc(Oc2ccc(OCc3ccccc3)cn2)cc1	66258435	FTJMPQXZDSMHGV-SFHVURJKSA-N	390.483	4.910	0	1	GJAF	
C[C@H]1CC[C@@H](C)N1Cc1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2	66259179	KKFMRZKIVBGQGT-KCWFYHRYSA-N	389.801	4.504	0	1	GJAF	
Cc1cc(C)n2cc(CCc3nc(-c4cccs4)cn3CC(C)C)nc2n1	117899984	VUYAWBJRTJPJIZ-UHFFFAOYSA-N	379.533	4.712	0	1	GJAF	
COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2ccccc2F)cc1	253638507	LCIIRLMFWOLXDF-IZQVJEBNSA-N	377.459	4.532	0	1	GJAF	
COc1cc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2cc1C	586961586	WIBJNSNCQVGTHG-MUUNZHRXSA-N	390.508	4.918	0	1	GJAF	
Cc1ccc(-n2cnnc2SCc2nc3cc(F)cc(F)c3[nH]2)cc1Cl	586967881	GYFOTFUDSHXHPU-UHFFFAOYSA-N	391.834	4.676	0	1	GJAF	
COc1cccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c12	587117276	RHDNGCMPNMOVFN-UHFFFAOYSA-N	384.789	4.560	0	1	GJAF	
O=C(O)c1ccc(-c2cc(-c3nc4ccnc(Cl)c4[nH]3)ccc2F)cc1F	587138223	COBXJSANOAOYCH-UHFFFAOYSA-N	385.757	4.922	0	1	GJAF	
CN(C)C(=O)c1ccc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1	587148255	ABNTVFYDPPEJSD-NRFANRHFSA-N	388.446	4.605	0	1	GJAF	
COc1ccc2c(c1)CC[C@](N)(c1nc3ccc(SC(F)(F)F)cc3[nH]1)C2	587247343	PTSNZINDDNBVLM-GOSISDBHSA-N	393.434	4.526	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1sc(=Nc3ccccc3C)[nH]c1Cl)O2	587412725	KKBVYCXXIIANAH-INIZCTEOSA-N	399.903	4.868	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OCc4ccccc4)cc1F)[C@@H](C2)C3=O	587425952	ISBXNJMGFRXYPK-YADARESESA-N	390.410	4.902	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(C)n(Cc4ccc(F)cc4)c1C)[C@@H](C2)C3=O	587428770	PJTFVXLJKBNJNS-GBXCKJPGSA-N	391.442	4.790	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(C)cc1-c1ccnn1C)CC2=O	587476040	OENUVYUMCZTPAS-QFIPXVFZSA-N	376.456	4.760	0	1	GJAF	
C/C=C\C[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C[C@H]1CC(=O)OC	587525481	PCYCDQCEONCRIA-UTNGYGHNSA-N	382.500	4.825	0	1	GJAF	
CC(C)CS(=O)(=O)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587531177	IXCMPVWALBYFOA-JOCHJYFZSA-N	398.524	4.702	0	1	GJAF	
CCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(O)c1	587596356	NYGYCWFVVNAPSD-REWPJTCUSA-N	392.407	4.590	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(Cl)(Cl)Cl)N1	587682726	NESHHQLJNXZYOI-UPONEAKYSA-N	375.496	4.708	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(F)cnc2Cl)N1	587736910	XGOWJCZGUCSTSV-BCTVWOGZSA-N	387.655	4.573	0	1	GJAF	
Cc1cccc(C)c1C(=O)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587813414	CHTYRHOTEMZZLV-KPZWWZAWSA-N	376.269	4.663	0	1	GJAF	
CSC(=C[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21)SC	587848502	WSUYHNAQOFRHIX-BJOHPYRUSA-N	376.360	4.905	0	1	GJAF	
Oc1cccc([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1Cl	962637958	KHJDAZIAQQZDIX-CYFREDJKSA-N	390.914	4.882	0	1	GJAF	
Cc1ccccc1NC(=O)C[C@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1	962710054	PGSMEXRXIBZNRW-UZUQRXQVSA-N	398.547	4.742	0	1	GJAF	
CCOc1ccc([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cc1F	962711839	QBMLEMSJWPWUIX-BTYIYWSLSA-N	375.484	4.817	0	1	GJAF	
Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C(C)C)C1CC1	963854368	PHVGYQRKUQHXRC-JPYJTQIMSA-N	387.520	4.893	0	1	GJAF	
O=C1Nc2ccc(Nc3ccc(C(F)(F)F)cc3)cc2[C@@]1(O)Cc1ccccc1	1857543396	OLQDTDHDAAJHGE-NRFANRHFSA-N	398.384	4.831	0	1	GJAF	
Fc1ccc(Cn2nnc3cnc4ccc(-c5c[nH]c6nccc-6c5)cc4c32)cc1	1857569768	YUWFQAWCHOGCGQ-UHFFFAOYSA-N	394.413	4.662	0	1	GJAF	
CC(=O)O[C@H](C)C(=O)C[C@H]1C(C)(C)CCC[C@@]1(C)C(=O)CCc1ccoc1	2356627482	KMEPKEFHJNCARE-QOEFQVSFSA-N	376.493	4.525	0	1	GJAF	
CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1ccccc1	607290	RLRSONQNLJWHBO-HXUWFJFHSA-N	390.449	4.543	0	1	GJAF	
C[C@H](C1=CC=C2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C=O	6442838	RDMXTBHNRSLEKA-PXGWSQJWSA-N	384.608	4.892	0	1	GJAF	biogenic
Clc1ccc(OCCNCCCOc2ccc(Br)cc2)cc1	13766788	PFKZREOHDYTZJM-UHFFFAOYSA-N	384.701	4.540	0	1	GJAF	
c1cc(OCc2ccc3ccccc3n2)cc([C@@H]2CN=C(c3ccncc3)O2)c1	26189223	BORKSFOGRFAYBI-QHCPKHFHSA-N	381.435	4.727	0	1	GJAF	
COc1ccc2c(c1)[C@H](CCNC(=O)c1ccc(OC(F)(F)F)cc1)CCC2	29040726	KWZZMMKLBJJZSM-HNNXBMFYSA-N	393.405	4.834	0	1	GJAF	
NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCC2CCCCC2)cc1	66251753	RRJOKUJDATUVCA-UHFFFAOYSA-N	377.532	4.540	0	1	GJAF	
O=c1cc(CN(c2cccc(Cl)c2)c2ncccn2)c2ccc(F)c(F)c2[nH]1	82153995	CRLOLCSPRDTAKH-UHFFFAOYSA-N	398.800	4.588	0	1	GJAF	
Brc1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1	89455700	TYBHOFHVHWCDQJ-UHFFFAOYSA-N	392.260	4.835	0	1	GJAF	
C[C@H]1CCCC[C@H]1Oc1cc(CCc2ccccc2)[nH]c(=O)c1Br	95588562	SMXPCJRIDCOTHO-WMLDXEAASA-N	390.321	4.880	0	1	GJAF	
O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1)c1cccnc1	116815660	OYSZVMLSJODPRA-UHFFFAOYSA-N	390.340	4.555	0	1	GJAF	
CC(C)[C@H](CNC(=O)C1CCN(CCc2ccccc2)CC1)c1ccc(F)cc1	200027221	SVZKQJWWEIXTPO-DEOSSOPVSA-N	396.550	4.636	0	1	GJAF	
CC(C)(O)/C=C/[C@@H]1[C@@H]2c3c4cc5oc(=O)ccc5c3O[C@@]1(C)CC[C@H]2C(C)(C)O4	238747886	XJVLUNWXBDSSSA-SCYXOGRJSA-N	396.483	4.552	0	1	GJAF	
O=S(=O)(c1ccccc1)n1c(/C=C/c2ccccc2)nc2cc(F)ccc21	299870917	XEFJQCYVBPUSQH-SDNWHVSQSA-N	378.428	4.583	0	1	GJAF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(F)cc(Br)c2[nH]1	586962005	ADPGKXPZYSRCHR-NSHDSACASA-N	397.273	4.512	0	1	GJAF	
CCOC(=O)C[C@@H]1CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586989840	RJPIJUQUYUVQSQ-ZDUSSCGKSA-N	387.435	4.525	0	1	GJAF	
CCCn1cnc2cc(-c3nc4ccc(C(C)=O)cc4[nH]3)cc(Br)c21	587004226	PVYJAAHNQSMDPC-UHFFFAOYSA-N	397.276	4.955	0	1	GJAF	
O=C(Nc1nc(Cc2nc3ccc4c(c3[nH]2)CCCC4)cs1)c1cccs1	587019102	GCIKARHPCRNYFN-UHFFFAOYSA-N	394.525	4.803	0	1	GJAF	
COC(=O)c1ccc(O)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1	587107097	OCNFWABLGLSOIU-UHFFFAOYSA-N	381.387	4.605	0	1	GJAF	
C[C@H](c1nc2ccc(C(=O)O)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587130230	PVQSOKZXBJRZIY-RXMQYKEDSA-N	390.724	4.596	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC2(CCCc3c2nc2cccc4c2c3CC4)CC1	587211781	IEUJOBTUZBODRM-UHFFFAOYSA-N	378.516	4.938	0	1	GJAF	
C[C@@]1(c2nc3c(s2)CCC3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587371899	GTGXOMRPVNHFQL-DENIHFKCSA-N	395.455	4.751	0	1	GJAF	
CCCCc1ccc(-n2cc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cn2)cc1	587390743	IKHGFLWUHIACPF-JOCHJYFZSA-N	375.472	4.812	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCc3cn4ccccc4n3)cc1)O2	587392971	ABEKQMJQTQKOJI-QFIPXVFZSA-N	399.450	4.510	0	1	GJAF	
COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1ccccc1	587398276	DPQSPZQWZPPBEW-QFIPXVFZSA-N	389.451	4.871	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(=O)O)(c1csc3ccccc13)O2	587414753	OESWHOPOXDAHJM-OAQYLSRUSA-N	381.453	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](COC)(c1cccc(C(F)(F)F)c1)CC2=O	587464503	RPSLAXNAIOZCGA-FQEVSTJZSA-N	394.389	4.871	0	1	GJAF	
CCCCOC(=O)C1=C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CC(C)(C)O1	587530484	CMAWLXZDEZBJDT-XMMPIXPASA-N	398.499	4.696	0	1	GJAF	
COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1Cl	587543403	KITRREYKSDGULY-UTKZUKDTSA-N	382.799	4.757	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCc1cc(Cl)ccc12	587552780	SLTVUOQNZAPROY-DENIHFKCSA-N	378.811	4.849	0	1	GJAF	
C[C@]1(Cc2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587588805	LSEAEESBMVBEQY-ZJSXRUAMSA-N	385.419	4.837	0	1	GJAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1cc(F)c(F)cc1F	587656118	WZMPQGCGANPMOI-UHFFFAOYSA-N	388.295	4.748	0	1	GJAF	
COc1c(Cl)cccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587697418	WCGIMBZRMGZLSO-FVMDXXJSSA-N	384.676	4.874	0	1	GJAF	
CC[C@]1(c2ccnc(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587706260	PGVYNLLWUIOVSI-DYZYQPBXSA-N	383.692	4.824	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(N(C)C)CC(C)(C)C2)N1	587757916	VLBPUUAZKBJZPL-BLVKFPJESA-N	381.333	4.583	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(/C=C/c2ccccc2O)N1	587831419	HHKKCRBXIJWSDK-GKXPNMKESA-N	376.269	4.757	0	1	GJAF	
CCOC(=O)c1ncn2c1c(C(=O)OCC)c(-c1ccccc1)c1ccccc12	653835831	BAKDMJMOJBSBMQ-UHFFFAOYSA-N	388.423	4.508	0	1	GJAF	
COCC[C@@]1(c2ccc(F)cc2)NC2(CC2)Cc2ccc(Br)cc21	961317121	FCJINIMMJUDPIF-FQEVSTJZSA-N	390.296	4.547	0	1	GJAF	
c1ccc(-c2cccc3c2[C@]2(CCCc4c2cnn4-c2ccccn2)NCC3)cc1	962667827	MHMGEZQBLDLZPM-AREMUKBSSA-N	392.506	4.660	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(Cl)nc(N)n2-c2ccccc2)N1	962951841	VAFJKTWBCNTYRX-ORAYPTAESA-N	391.906	4.603	0	1	GJAF	
Cc1csc(N[C@H](C)c2nc3cc(Cl)c(Cl)cc3n2CCCO)n1	12490075	NVINZALIPWIODD-SNVBAGLBSA-N	385.320	4.664	0	3	GJAF	
CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(Cl)ccc2[C@@H]1O3	13474857	BRKQBHOIDPLFHE-NRFANRHFSA-N	396.874	4.756	0	1	GJAF	
CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cccc(Cl)c2[C@@H]1O3	13474859	QVRAVHDSUQELII-NRFANRHFSA-N	396.874	4.756	0	1	GJAF	
CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2	26494824	JVNJZVOBIKGMCU-HBUMZDKSSA-N	375.534	4.730	0	1	GJAF	
Nc1ncnn2c(C3CCC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12	66166843	BHTAGACZYNRXNC-UHFFFAOYSA-N	392.466	4.856	0	1	GJAF	
Clc1ccc(-n2cc(CCCCN3CCN(c4ccccc4)CC3)cn2)cc1	96916120	UMGYDBQRRRBPHS-UHFFFAOYSA-N	394.950	4.671	0	1	GJAF	
O=C(O)Cc1ccc2c(c1)/C(=C/Cn1cnc3ccccc31)c1ccccc1CO2	101573253	PBRKOTIXSRNWLJ-RGVLZGJSSA-N	396.446	4.688	0	1	GJAF	
O=C(Nc1cccc([C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)c1ccccc1	116179790	VYPUUSKDFUSBEO-LJQANCHMSA-N	397.482	4.594	0	1	GJAF	
C[C@]1(O)CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3c2)CC1	144953635	IWQQAFVEJVPPRE-RHDGDCLCSA-N	390.409	4.521	0	1	GJAF	
Cc1[nH]n(-c2nc3cc(-c4ccccc4)ccc3[nH]2)c(=O)c1Cc1ccccc1	169330069	SEDXIHWLEYIKEF-UHFFFAOYSA-N	380.451	4.608	0	1	GJAF	
Cn1cc(COc2nccc(-c3ccc(F)cc3)n2)c2nc3ccccc3cc21	169337395	RKVINMIETUMNBI-UHFFFAOYSA-N	384.414	4.902	0	1	GJAF	
Cc1ccc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1	201058906	DOHIURUDQLXXDT-UHFFFAOYSA-N	389.405	4.607	0	1	GJAF	
O=C1CCCCCCCCCCCCCCC=C2C[C@@](CO)(CO1)OC2=O	253740371	UXTDPCDQKSOTTB-JOCHJYFZSA-N	380.525	4.609	0	1	GJAF	
C[C@H]1C[C@H]1c1ccc(CN2CCc3[nH]c(=Nc4ccccc4)sc3CC2)o1	473152153	YLAZLYWDRKNILS-MAUKXSAKSA-N	379.529	4.626	0	1	GJAF	
COc1cc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2cc1C	586998635	MTBAQLDTFHBRLL-ONEGZZNKSA-N	387.233	4.542	0	1	GJAF	
CSc1ccc2nc(Cc3csc(NC(=O)OC(C)(C)C)n3)[nH]c2c1	587020282	LKCKXVAZYPYYJZ-UHFFFAOYSA-N	376.507	4.679	0	1	GJAF	
C[C@@H]1CCc2sc(-c3nc4c(C(=O)O)cc(Br)cc4[nH]3)cc2C1	587034270	RGILUJOIKHAUES-MRVPVSSYSA-N	391.290	4.877	0	1	GJAF	
Fc1cc(C(F)(F)F)c2[nH]c([C@@H]3CS[C@H](Cc4ccccc4)N3)nc2c1	587042403	TUEAQGXZPAZYNY-LSDHHAIUSA-N	381.398	4.667	0	1	GJAF	
CCOC(=O)c1cccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)n1	587097979	RCIIXBWXWGGLGI-UHFFFAOYSA-N	394.430	4.993	0	1	GJAF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccc(CCO)cc3[nH]2)c(F)c1	587145473	XPMCOVHLLHCPRY-UHFFFAOYSA-N	390.414	4.577	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCOc3c(F)cccc32)[C@H]1c1ccc(F)cc1	587331544	HUQZSWDOWUBGTO-REWPJTCUSA-N	394.373	4.707	0	1	GJAF	
COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O	587353931	SAABNYKQZQMODQ-GGAORHGYSA-N	394.398	4.520	0	1	GJAF	
C[C@@H]1C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2O1	587361182	XWXCXAFOGICSSR-MQWOPBJLSA-N	390.410	4.957	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)CC1(O2)[C@H]2CCCC[C@H]1CN(Cc1ccccc1)C2	587397502	BEGUZBDNBQRKKM-PMACEKPBSA-N	390.527	4.603	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cc4cccc(Br)c4o1)[C@@H](C2)C3=O	587417765	PYAUYLMEXDYMKL-RNODOKPDSA-N	399.240	4.867	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(C(=O)OCC)c(Cl)c1)CC2=O	587460891	HLTVFYYSUFZQJC-IBGZPJMESA-N	388.847	4.881	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(OC[C@@H]3CCCO3)c1)CC2=O	587494557	YRXIPGZLUFILKD-HTAPYJJXSA-N	382.456	4.609	0	1	GJAF	
CCOC(=O)Cc1c(-c2ccc(Br)cc2)[nH]c2cc(F)ccc12	587632255	IFEVRFNSIRMISV-UHFFFAOYSA-N	376.225	4.842	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(=O)c2cccc(Cl)c2)N1	587700901	NDMHKHHAVSFIJH-MGNBDDOMSA-N	396.687	4.874	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OC(F)F)N1	587718125	MVKIMUNMFWGYFL-XXFAHNHDSA-N	386.211	4.813	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCCF)cc2)N1	587719693	QZKOISMFFRFOEF-BLVKFPJESA-N	396.275	4.950	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCCc3cc(N)ccc32)N1	587743408	DPCLGVUMSUWREH-YUNKPMOVSA-N	389.312	4.675	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc3ccsc3c2)N1	587854133	BNTWILRVLNPBFR-XLFHBGCDSA-N	377.282	4.822	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3ncsc3c2)N1	587857901	NKQWPDPMJXFJOW-VVVCHXIZSA-N	377.282	4.822	0	1	GJAF	
COc1ccc([C@@H](O)[C@@H](C)c2nc3cc(Br)cc(Cl)c3[nH]2)cc1	587938320	UXZDKDOUTRRALD-ABKXIKBNSA-N	395.684	4.825	0	1	GJAF	
COc1c(C)cc(O)n1-c1ccc(Br)cc1OCc1ccccc1	587941565	SREJMEGSMFNEJU-UHFFFAOYSA-N	388.261	4.841	0	1	GJAF	
COC(=O)c1ccc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c2c1OC	587955225	INRBDIRMFIRELR-LJQANCHMSA-N	386.451	4.733	0	1	GJAF	
COc1ccc([C@]2(c3ccc(Cl)cc3)NCCc3ccc(O)cc32)c(OC)c1	963327884	BBQBMQPGAAXNQY-QHCPKHFHSA-N	395.886	4.500	0	1	GJAF	
Cc1cccc([C@@H]2CCCN2CCCn2nnc(-c3ccc(Cl)cc3)n2)c1	1857558049	XCGHUFZQKRGUDN-FQEVSTJZSA-N	381.911	4.529	0	1	GJAF	
C[C@@H]1[C@@H]2Cc3ccc(O)c(Br)c3[C@@]1(C)CCN2Cc1ccccc1	13742454	WHEMVNOXXPKYIS-FNXXIHLHSA-N	386.333	4.879	0	1	GJAF	
CC(C)(C)NC(=O)C1=CC[C@H]2[C@H]3CCc4cc(C(=O)O)ccc4[C@@H]3CC[C@]12C	28017813	ZDRGLSBALZDWBH-LYXWCMDISA-N	381.516	4.692	0	1	GJAF	
CCN(CC)CCCNCCCCCNc1ccnc2cc(Cl)ccc12	29053977	XQONDWINBXJQHN-UHFFFAOYSA-N	376.976	4.792	0	1	GJAF	
COc1cc(OC)c2c(c1Br)CC(C)(C)N(Cc1ccccc1)C2	40835633	OBGXTGNTIQIHNY-UHFFFAOYSA-N	390.321	4.803	0	1	GJAF	
N=C(N)c1ccc2cc([C@@H]3C[C@H]3c3ccccc3)cc(Nc3ncccn3)c2c1	58538677	CZRSUKWCMUIVJO-PMACEKPBSA-N	379.467	4.929	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H](c2cccs2)c2c[nH]nc2N1	64417322	LGIFFZPQKGRRKH-MRXNPFEDSA-N	388.855	4.734	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2ccc(F)cc2)n1	82139402	DCVJMGNBHSBVOP-KHYOSLBOSA-N	384.499	4.802	0	1	GJAF	
C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccc(F)cc2)C1	82140433	FVIIJVRLYSFZNK-IYBDPMFKSA-N	396.510	4.755	0	1	GJAF	
O=S(=O)(c1ccccc1)N(Cc1ccccn1)c1cc2ccccc2s1	115233688	HIQUWVSYMIFGRD-UHFFFAOYSA-N	380.494	4.692	0	1	GJAF	
OCc1ccccc1-c1cccc(-c2nc3cncc(Br)c3[nH]2)c1	586895143	QVTLXSAYDSZJOT-UHFFFAOYSA-N	380.245	4.547	0	1	GJAF	
CC(C)(C)c1ccc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c2n1	587019467	NZADQTFPCPJSOB-UHFFFAOYSA-N	397.529	4.617	0	1	GJAF	
Fc1cccc(-c2nc3c(F)cnc(Br)c3[nH]2)c1C(F)(F)F	587096880	DBHRHDPRBXCLHB-UHFFFAOYSA-N	378.098	4.684	0	1	GJAF	
CC(C)(C)C(=O)Nc1cccc(-c2nc3ccc(Br)c(O)c3[nH]2)c1	587242310	RXMCNQQCVWDDCJ-UHFFFAOYSA-N	388.265	4.683	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cnc(Nc3ccc(F)cc3)s1)O2	587383465	CDVBTXAOXBJFAP-HXUWFJFHSA-N	383.448	4.797	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ncccc1C(F)(F)F	587547585	LYJKJKLZLNCHHQ-DNVCBOLYSA-N	387.313	4.509	0	1	GJAF	
COc1cccc2c1CCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602148	WVJDNMXGGGGEBG-XUZZJYLKSA-N	388.419	4.594	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1nc(C(F)(F)F)cs1	587658149	IHKAZSDAOONOSO-UHFFFAOYSA-N	391.349	4.667	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3nc(Cl)ccc23)N1	587707429	VPRPRIVEKQJSIK-ZKANADHPSA-N	394.675	4.742	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OCCF)c2)N1	587713298	CNCCSJYMDPCXER-BBATYDOGSA-N	382.248	4.560	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](CCOCc2ccccc2)N1	587789469	CILRJDLPUKXLQT-CXAGYDPISA-N	378.285	4.770	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=S)Nc1ccccn1	587860730	AAYBEXDPYOVGOD-UHFFFAOYSA-N	393.299	4.896	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1cc(C)nc2cc(OC)ccc12	587871399	GQFGVKUXXRKPOL-UHFFFAOYSA-N	377.419	4.942	0	1	GJAF	
CO[C@@H](C)COC1CCC(c2nc3cc(Br)cc(F)c3[nH]2)CC1	587950952	FLFZWSFXYPVGFP-ZBOXLXRLSA-N	385.277	4.542	0	1	GJAF	
COc1cccc([C@@H]2CC(=O)C[C@@]3(C2)c2ccc(F)cc2C[C@@H]2CCCN23)c1	963099713	POJWYMIELPJJEA-WWEVIYMKSA-N	379.475	4.587	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]12c1ccccc1C(=O)c1c(O)cccc12	963238200	ZSDVWWOCJCNYHC-QLXKLKPCSA-N	383.491	4.885	0	1	GJAF	
Cn1cc(C=O)c(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1	1772600453	DEGHOQLNOSEVJM-IGJOJHROSA-N	380.532	4.550	0	1	GJAF	
Cc1cc(O)c(O)c(=O)cc1C(=O)c1cccc(-c2cccc3ccccc23)c1	1857586627	LYHHBANOTFIMCY-UHFFFAOYSA-N	382.415	4.818	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1[C@H]1CCCOC1	1857652751	ROMPKXPVBSSMQO-QHCPKHFHSA-N	382.548	4.771	0	1	GJAF	
CCOP(=O)(OCC)[C@H](Nc1ncccn1)c1cn(CC)c2ccccc12	1857652943	XEZPHHHZOYVTSX-SFHVURJKSA-N	388.408	4.828	0	1	GJAF	
COc1ccc([C@@H](F)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC	1857756589	VCKISDCZVCBQOM-LJQANCHMSA-N	386.419	4.790	0	1	GJAF	
Cc1ccccc1-c1cc2nc(NCc3ccccc3F)n(C)c(=O)c2s1	61904244	ZUBHUDVDPCGDTG-UHFFFAOYSA-N	379.460	4.722	0	3	GJAF	
O=C(Nc1csc(Cc2c(Cl)cccc2Cl)n1)NN1CCCCC1	12354886	OBKJKSHTKWDTKP-UHFFFAOYSA-N	385.320	4.563	0	1	GJAF	
O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)C1CCC1	13489796	PVDMPFVJYDPLCZ-UHFFFAOYSA-N	391.311	4.891	0	1	GJAF	
CCC(CC)Oc1cccc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)c1	13532793	RSQBDFOKCMYLMX-UHFFFAOYSA-N	375.472	4.944	0	1	GJAF	
Cc1noc(NS(=O)(=O)c2ccc(N)cc2-c2ccc(CC(C)C)cc2)c1C	13782455	SNFVIMYTLXUEIE-UHFFFAOYSA-N	399.516	4.540	0	1	GJAF	
CC(C)c1cc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)s1	26260865	OZYHFVJLDWNSLD-UHFFFAOYSA-N	375.490	4.992	0	1	GJAF	
O=C(Cc1csc2ccc(Cl)cc12)N1CCCC[C@H]1CN1CCCC1	29043351	QSOCXHNSWWJEOF-KRWDZBQOSA-N	376.953	4.574	0	1	GJAF	
O=C1CCCCCCCCCC[C@H]2CCCCN2CCCCNCCCN1	85945886	PCCGPXUVEYTSFS-QFIPXVFZSA-N	379.633	4.632	0	1	GJAF	biogenic
C[C@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C/C=C\CCCC(=O)O	95543692	VGRCPALIWBYEPM-NAODGHMLSA-N	384.516	4.702	0	1	GJAF	
COc1ccc(-c2csc(N)c2C(=O)OCc2ccc(C)cc2)cc1OC	96929334	GQCURRXWFUHPEE-UHFFFAOYSA-N	383.469	4.680	0	1	GJAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C3CC3)cc2F)n1	142135837	HHBAFAZQMCFLGD-SCLBCKFNSA-N	384.455	4.647	0	1	GJAF	
CC(C)CCn1cc(-c2ccc(NC(=O)N3Cc4ccccc4C3)cn2)cn1	165779440	KJOSFNBBYNDLMN-UHFFFAOYSA-N	375.476	4.539	0	1	GJAF	
Cc1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2	299825397	MCZKTDZDWUHJSD-UHFFFAOYSA-N	399.425	4.985	0	1	GJAF	
COc1cccc([S@](=O)c2c(O)c(-c3cccnc3)cc3ccccc23)c1	299841114	XZLCFJMEOHNYQU-MHZLTWQESA-N	375.449	4.783	0	1	GJAF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	586963899	RSUVBWYRVTUIJI-GFCCVEGCSA-N	386.374	4.768	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3nc4cc(F)ccc4[nH]3)nc3ccc(O)c1c23	586988564	MCVRBMWOGRBCAD-UHFFFAOYSA-N	381.366	4.834	0	1	GJAF	
O=C(O)C[C@@H]1c2ccccc2-c2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O	586991814	WOQWLRCSBFHEMX-MRXNPFEDSA-N	393.398	4.739	0	1	GJAF	
Fc1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1F	587002013	RONBNUJGHKBQKJ-DAFODLJHSA-N	393.187	4.545	0	1	GJAF	
COc1cc(/C=C/c2nc3nc(Cl)c[nH]c-3n2)cc(Cl)c1OCC(C)C	587047630	YZTSFGZJTHXGFD-SNAWJCMRSA-N	393.274	4.825	0	1	GJAF	
OCc1ccc(F)c(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1	587141200	ZRFDYRMIOJQFJX-UHFFFAOYSA-N	389.146	4.643	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1	587240948	SLJGFDKIOAEPJL-UHFFFAOYSA-N	397.328	4.839	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(Cl)c(Br)c1)O2	587376546	JFTUPTFCEICNGH-QGZVFWFLSA-N	380.669	4.874	0	1	GJAF	
O=C1C[C@@]2(CCN(Cc3ccccc3)C[C@H]2F)Oc2c1ccc1c2CCCC1	587508440	PKDUWPARXZTDLB-ISKFKSNPSA-N	379.475	4.513	0	1	GJAF	
C[C@]1(c2cc(F)c(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587557691	OLQZFCNUFAIEDL-WIYYLYMNSA-N	386.325	4.687	0	1	GJAF	
CCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2ccc([C@H](C)CC)cc12	587642861	PHSHYSGTCWSNHN-IERDGZPVSA-N	398.547	4.778	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCOc3cc(Cl)ccc32)N1	587694369	GSSJFGGQWCGUIK-MGNBDDOMSA-N	396.687	4.802	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCNc3cc(Cl)ccc32)N1	587694556	HCUQQUPAQQJMHO-XTZNXHDOSA-N	395.703	4.835	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccncc2)N1	587775920	AKLCWHLJAXZZSS-QKKBWIMNSA-N	397.291	4.809	0	1	GJAF	
Cc1ccc2oc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2n1	587780031	XSEBKOWLZMLOBH-JEOXALJRSA-N	389.268	4.836	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3c(c2)CCCN3)N1	587789214	ALRHZGXZBIWZET-ODXCJYRJSA-N	389.312	4.744	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc3c2NCCC3)N1	587794340	MLPYSGVDZMJZGH-FKIZINRSSA-N	389.312	4.744	0	1	GJAF	
CC[C@@]1(c2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587806364	ICPCHEJKGSOHRO-BLVKFPJESA-N	378.285	4.785	0	1	GJAF	
CC[C@]1(c2ccc3c(c2)CCO3)N[C@H](C)Cc2cc(Br)c(F)cc21	587837066	ZEAWMHHHIGKISN-MPBGBICISA-N	390.296	4.711	0	1	GJAF	
Cc1cn2c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(C)nc2s1	587858217	ZNBGJGBAHUKOGM-GLEZIHRCSA-N	394.313	4.538	0	1	GJAF	
COc1ccc2c(c1)C[C@H](c1nc3c(Cl)c(Br)cnc3[nH]1)CC2	587936978	FIRNVHOQNJPYSB-SNVBAGLBSA-N	392.684	4.655	0	1	GJAF	
Oc1[nH]c2ccccc2c1[C@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962632381	FQRFSEHWEFXQAU-CJFMBICVSA-N	395.506	4.710	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OCCN3CCCC3)cc2)N1	962955004	XNCOYBDFLORVSN-CYFREDJKSA-N	389.543	4.656	0	1	GJAF	
Cc1ccc(C[C@@]2(c3ccc(Cl)cc3)NCCc3nc4ccccn4c32)cc1	962985472	PCXSDSIBZLAUJR-DEOSSOPVSA-N	387.914	4.928	0	1	GJAF	
CCC(C)(C)[C@]1(c2ccccc2SC)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963509427	NHIFLIQMVZHLMN-GAJHUEQPSA-N	399.556	4.701	0	1	GJAF	
CCC(CC)(c1ccc(Cl)cc1)n1ncc2c(NS(C)(=O)=O)cccc21	1857534958	PCPCVZJSDRAGHA-UHFFFAOYSA-N	391.924	4.625	0	1	GJAF	
Fc1cc(F)cc(CNC[C@@H]2CCC[C@@H](CNCc3cc(F)cc(F)c3)C2)c1	95590028	WZPKLPKWJIILNR-HZPDHXFCSA-N	394.456	4.929	0	1	GJAF	
Cc1ccncc1N1C(=O)N(c2ccc3ncsc3c2)[C@H](C(F)(F)F)[C@H]1C	169706613	RLSJJXLVBPZKRJ-BZNIZROVSA-N	392.406	4.766	0	1	GJAF	
Cc1ccc2c(c1)CCN(c1nc([C@@H](O)c3ccc(F)cc3)nc(C)c1C)[C@H]2C	195331128	JEPFATACLXSXBM-JTSKRJEESA-N	391.490	4.746	0	1	GJAF	
CC1(C)Oc2ncnc(N)c2C=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1	261170169	SVEGPVJRZMWTLZ-SHTZXODSSA-N	393.487	4.519	0	1	GJAF	
CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cncc(Cl)c4[nH]3)c2C1	587031467	HMUYXYBXAISWRU-UHFFFAOYSA-N	390.896	4.633	0	1	GJAF	
CC(C)(C)OC(=O)N1CC(c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)C1	587104846	KTGSVWBDVMEBRB-UHFFFAOYSA-N	386.451	4.781	0	1	GJAF	
COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccc(F)cc3[nH]2)c1	587147710	YHTJLYSLFXINQL-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
COc1ccc(NC(C)(C)c2nc3ccc(Br)c(F)c3[nH]2)cc1	587200990	CXTCCBMEQOBXAJ-UHFFFAOYSA-N	378.245	4.820	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3cc(F)ccc32)[C@@H]1c1ccc(F)cc1	587334195	LSRSKXRIZNZSQN-GGAORHGYSA-N	378.374	4.871	0	1	GJAF	
CC(C)[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341768	XNZVXNBQTOKYMT-FYYLOGMGSA-N	377.415	4.837	0	1	GJAF	
C[C@@]1(c2ccc3c[nH]nc3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587346026	KUZVKXGNPPJHIW-GGAORHGYSA-N	388.398	4.682	0	1	GJAF	
Cc1cccc2c1OCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587359024	QZLPRJQYYBERQT-URXFXBBRSA-N	390.410	4.877	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(F)ccc(Cl)c1Br)O2	587383404	ZVYKNSJUMWGJFC-CYBMUJFWSA-N	384.632	4.839	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(-n3cnc4ccccc43)cc1)O2	587392536	ZIOLMOWWXXSGCE-XMMPIXPASA-N	383.451	4.797	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4cnc(OC)cc4C)s1)[C@@H](C2)C3=O	587453172	VJLHJIAPMYMFBU-RCDICMHDSA-N	393.464	4.624	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1sc(Cc4ccccc4)nc1C)[C@@H](C2)C3=O	587453784	YZHCKMYQDYMFDL-SBUREZEXSA-N	391.492	4.714	0	1	GJAF	
COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC(F)F	587504442	JAJPMGNOFQKKLB-LJQANCHMSA-N	388.410	4.924	0	1	GJAF	
O=C1C[C@H](c2cc(Br)c(F)cc2O)Oc2c1ccc1c2CCCC1	587507735	SAPMNKVYPHYUFW-GOSISDBHSA-N	391.236	4.879	0	1	GJAF	
O=C1C[C@@](c2ccccc2)(c2ccc(O)cc2O)Oc2c1ccc1c2CCCC1	587532280	KQKHCGUQNIARIH-RUZDIDTESA-N	386.447	4.886	0	1	GJAF	
N=c1[nH]c(C[C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cs1	587535416	KQGBUXQRXLBNNC-QHCPKHFHSA-N	390.508	4.538	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCc1cc(F)ccc12	587571587	QPUHPXKRJZQLNE-NZQKXSOJSA-N	376.383	4.725	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc2ncsc12	587616338	BXQODTMNZYOZBO-FXAWDEMLSA-N	375.405	4.705	0	1	GJAF	
CCOC(=O)c1[nH]c2cccc(F)c2c1C(=O)c1cccc(C(F)(F)F)c1	587633721	KPIMMDQISOAZHT-UHFFFAOYSA-N	379.309	4.734	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3cc(F)ccc23)N1	587728168	FDKOTIDMOAKOOK-LZVRBXCZSA-N	377.232	4.832	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)cc2)(C2CC2)N1	587737600	YNVCQDWVEQZJGO-JEOXALJRSA-N	378.260	4.915	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cnccn3)cc2)N1	587771660	CESRTUWVBMHCRG-MPBGBICISA-N	398.279	4.669	0	1	GJAF	
CC(C)[C@@]1(c2ccsc2N)N[C@H](C)Cc2cc(Br)c(F)cc21	587843311	IJTWWUIGDNTRSU-QGHHPUGFSA-N	383.330	4.666	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4c(Cl)ncnc4[nH]3)c2C)c(OC)c1	587929050	LAPFPKWOPFQPKX-UHFFFAOYSA-N	380.835	4.666	0	1	GJAF	
CCc1ccccc1[C@@]1([C@H]2CC[C@@H](C(=O)O)C2)NCCc2ccc(F)c(C)c21	962377735	SCEUASVAPKOWNM-YDIMBITNSA-N	381.491	4.587	0	1	GJAF	
O=C([C@@H]1Cc2ccccc2[C@H](c2c(F)ccc(Cl)c2Cl)N1)C(F)(F)F	962732067	WJYZGSJLQCTKMT-SWLSCSKDSA-N	392.179	4.868	0	1	GJAF	
O=C(Nc1cccc(Cl)c1)c1cc(O)nc2cc(Br)ccc12	1857632745	KZVJTOFFDBMHPL-UHFFFAOYSA-N	377.625	4.609	0	1	GJAF	
CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@H](C)[C@@H](O)C[C@@H](O)C=CC=Cc1ccccc1	2356553286	UEOXWGVEBWQAGO-JDAMQYKPSA-N	398.543	4.538	0	1	GJAF	
CC(C)CCC[C@H](CO)CCC[C@H](C)CCC[C@@H](C)COS(=O)(=O)O	2356875918	ZTZHRMUWSWUAHB-QRVBRYPASA-N	380.591	4.853	0	1	GJAF	
CN1CCC(Oc2cccc3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1	28571875	ZLOBJGZBDVGEJY-UHFFFAOYSA-N	386.858	4.639	0	1	GJAF	
CCCOc1ccc([C@]2(c3ccc(O)cc3)C(=O)Nc3c2ccc(F)c3F)cc1	64539651	NCXBFCWNMKNFTO-QHCPKHFHSA-N	395.405	4.746	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2ccccc2)n1	82132277	HZBLKZCKIXYOJL-PXNSSMCTSA-N	380.536	4.544	0	1	GJAF	
Cc1ccc(-c2csc3ncc(C(=O)NCCc4cccc(Cl)c4)n23)cc1	98174436	XLEXBEMTJAGGPY-UHFFFAOYSA-N	395.915	4.997	0	1	GJAF	in-vitro
c1cc(Nc2ncnc3ccc(-c4ccc5[nH]ncc5c4)cc23)c2cn[nH]c2c1	143103247	OBYLOHFKFZLJSM-UHFFFAOYSA-N	377.411	4.793	0	1	GJAF	
COC(=O)c1ccc(CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1	145208553	GSGLILGZBUJIOC-UHFFFAOYSA-N	396.443	4.552	0	1	GJAF	
CCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)N[C@H](CO)C(=O)O	169364739	FQUVPTVNRMUOPO-QDBNHTRZSA-N	391.552	4.694	0	1	GJAF	
COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4F)c3c2s1	207581305	RFRICXRVXVFZMF-UHFFFAOYSA-N	387.827	4.747	0	1	GJAF	
Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1	213959957	ZFQQCJCOZGMLDR-NZQKXSOJSA-N	397.478	4.566	0	1	GJAF	
C[C@@H](CSc1nnc(-c2ccncc2)s1)C(=O)Nc1ccc(Cl)cc1	473085532	XLKSTADFLAUJCI-NSHDSACASA-N	390.921	4.620	0	1	GJAF	
CCN(CCCc1ccccc1)[C@@H]1CC[C@H](OCc2ccc(F)cc2)C[C@H]1O	473110512	WLPWQGRWLVHXSV-RBZQAINGSA-N	385.523	4.579	0	1	GJAF	
CC(=O)c1cc(N)cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586986703	FDGIOJJXXCEJGQ-UHFFFAOYSA-N	380.403	4.604	0	1	GJAF	
O=C(Nc1ccccc1Cl)c1nc2c(Cl)cc(Br)cc2[nH]1	587061044	ZVMAHCWVZXLORM-UHFFFAOYSA-N	385.048	4.885	0	1	GJAF	
C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2c(F)cnc(Br)c2[nH]1	587069403	JXHHMIACWKLZCC-MRVPVSSYSA-N	396.647	4.889	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@@H]1Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587104099	MWLRMSLLEICKCY-ZDUSSCGKSA-N	386.451	4.611	0	1	GJAF	
O=C(CCc1nc2cc(Cl)cc(Br)c2[nH]1)c1ccc(F)cc1	587163566	ROKKIRYAYXQZCF-UHFFFAOYSA-N	381.632	4.933	0	1	GJAF	
COc1ccc(C)cc1NCCCc1nc2ccc(F)c(Br)c2[nH]1	587229296	UXNOWVLAMUIZSM-UHFFFAOYSA-N	392.272	4.826	0	1	GJAF	
O=C1C[C@H](c2n[nH]c3cc(Br)ccc23)Oc2c1ccc1c2CCCC1	587494963	ARRIWGHWWCDAMA-GOSISDBHSA-N	397.272	4.911	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2c(F)cccc2[nH]1	587571892	SENHWKQMVONGFK-DENIHFKCSA-N	375.355	4.716	0	1	GJAF	
Cc1cc(Cl)cc2c(CN3CCC(N)CC3)c(-c3ccc(Cl)nc3)[nH]c12	587623960	CJNXVNWILJEKKN-UHFFFAOYSA-N	389.330	4.768	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(=O)O)cc2Cl)N1	587695958	OLLXPKDLEBDPHR-VPTHRUTESA-N	398.659	4.563	0	1	GJAF	
CC(=O)c1c(C)[nH]c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587791261	KRQWTROIXJMKOI-UGZDLDLSSA-N	393.300	4.533	0	1	GJAF	
COc1ccc(CC[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587804171	ADLMLQKZXFMSIW-ZUOKHONESA-N	392.312	4.979	0	1	GJAF	
CCc1nc(C)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)s1	587854382	TWLUFWOYUYAOAL-XLFHBGCDSA-N	383.330	4.713	0	1	GJAF	
COc1ccc(C[C@H](C)c2nc3cc(F)cc(Br)c3[nH]2)cc1OC	587925737	HKPZVFRKZCVGKU-JTQLQIEISA-N	393.256	4.828	0	1	GJAF	
COc1cccc(-c2cc(O)cc(-c3nc4c(Br)ccnc4[nH]3)c2)c1	587931521	ABOMYLQQEOQDNS-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
CCCCCC[C@@]1(C(=O)O)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962637814	PJKONFXKWWYIMS-DHLKQENFSA-N	392.543	4.684	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccnc2-c2ccc(C(=O)O)cc2)N1	962945939	HPUNMCVVZIVTQL-SBUREZEXSA-N	397.478	4.942	0	1	GJAF	
Cc1ccc(F)cc1[C@]1(C[C@@H](C)CC(=O)O)NCCc2c1sc(C)c2C	963027759	TUIXXBNPIPEKRD-QKVFXAPYSA-N	375.509	4.703	0	1	GJAF	
O=C(C[C@H](Sc1ccc2ccccc2c1)C(=O)O)NCCCc1ccccc1	1772590874	WYGPTPGHUJTPNN-NRFANRHFSA-N	393.508	4.524	0	1	GJAF	
Clc1ccc(-c2nnn(CCCSc3nc4ccccc4s3)n2)cc1	1772593745	BLYGXOUBNSVELT-UHFFFAOYSA-N	387.921	4.786	0	1	GJAF	
CO[C@H]1Cc2ccccc2C2(CCC(NC3CCc4ccccc4CC3)CC2)O1	1857633645	LLKJOBMNGQUGKE-CNWYCCFASA-N	391.555	4.907	0	1	GJAF	
CC(=O)CCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C	2356587934	CIVQIQHOLGELHX-YWCCWUOUSA-N	384.516	4.919	0	1	GJAF	
CC=Cc1cc(OC)c2c(c1)[C@H](C)[C@H](c1cc(OC)c(OC(C)=O)c(OC)c1)O2	2356652466	FCVCYWKXFNYBAT-YEJXKQKISA-N	398.455	4.908	0	1	GJAF	
COc1ccc(CN2CC[C@](C)(Oc3ccc4c(c3)OCO4)C2)c2ccccc12	61898731	JEOBODNNKSVZEV-DEOSSOPVSA-N	391.467	4.621	0	3	GJAF	
COc1ccc(-c2cc(=O)n(CC3CCCC3)nc2-c2ccc(OC)cc2)cc1	1490250	CYFDWDOOXOKYTM-UHFFFAOYSA-N	390.483	4.785	0	1	GJAF	
CSc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)cc1	4903431	MIRFFUKLEGHMRA-UHFFFAOYSA-N	376.441	4.591	0	1	GJAF	
CCN(CC)c1cc(C)nc(N(CC)c2ccc(N(C)C)cc2C(F)(F)F)n1	13794483	WPFPPHFVPZRZFR-UHFFFAOYSA-N	395.473	4.874	0	1	GJAF	
CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(Sc2ccccc2)s1	36176567	FXLDZRPVJFEGPC-ZPMCFJSWSA-N	395.549	4.947	0	1	GJAF	
Cc1cc(NC(=O)c2cccs2)ccc1O[C@H]1CCN(Cc2ccccc2)C1	45302733	GNUDDAPBQAGPAU-FQEVSTJZSA-N	392.524	4.962	0	1	GJAF	
NCc1cscc1N(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21	66058825	QIBXOVRDBODCRT-IBGZPJMESA-N	389.528	4.562	0	1	GJAF	
COc1ccc(Cl)cc1-c1cc(NCCCN(C)c2ccccc2)ncn1	82161066	KIXUENLKNMMTBJ-UHFFFAOYSA-N	382.895	4.744	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCC(=O)N1Cc1ccnc(-c2ccccc2)c1	167140680	TUPHNZHOLLEXOB-FQEVSTJZSA-N	388.467	4.630	0	1	GJAF	
Cc1cc2nc(CCc3cc(Cl)cc(Cl)c3)n(S(C)(=O)=O)c2cc1C	299860592	GURDNOCKTVNWAK-UHFFFAOYSA-N	397.327	4.553	0	1	GJAF	
Cc1ccc(-c2nnc(SCc3nc4ccc(Cl)c(C)c4[nH]3)n2C)cc1	586965629	UCALEMMVYDQTSS-UHFFFAOYSA-N	383.908	4.921	0	1	GJAF	
Clc1ncc(-c2nc3cc(Br)c(Br)cc3[nH]2)s1	587022214	WBVNIEMXPPXFLZ-UHFFFAOYSA-N	393.491	4.865	0	1	GJAF	
O=C(NCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)c1cc2c(s1)CCC2	587034760	LFYCCLVEVAGNDW-UHFFFAOYSA-N	399.825	4.715	0	1	GJAF	
Cc1ccc2c(ccc3nc(C[C@@H]4Sc5ccc(Cl)cc5NC4=O)[nH]c32)n1	587042080	HLMNWDUREYJFEO-KRWDZBQOSA-N	394.887	4.728	0	1	GJAF	
Fc1c(F)c(F)c2[nH]c(CCc3nnc(-c4ccc(Cl)cc4)o3)nc2c1F	587075659	GQYGYNPQBAKMKB-UHFFFAOYSA-N	396.731	4.608	0	1	GJAF	
FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2ccc(Br)cc2[nH]1	587120516	MLWHSXOWFYVFCU-UHFFFAOYSA-N	399.092	4.753	0	1	GJAF	
N=C(N)c1ccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1	587159616	QZAYFWSRXBFZSN-IBGZPJMESA-N	394.837	4.808	0	1	GJAF	
Fc1cc2c(c(Cc3nc4cc(C(F)(F)F)cc(Cl)c4[nH]3)c1)OCOC2	587171298	LJOWOKFMZJNTEC-UHFFFAOYSA-N	386.732	4.832	0	1	GJAF	
COc1cc2nc(-c3cc(Cl)cc(I)c3)[nH]c2cc1C	587182356	IJGQOYMYVYINNB-UHFFFAOYSA-N	398.631	4.805	0	1	GJAF	
C[C@]1(c2ccc3c(c2)CCN3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587346265	IZODGVZCDFYCSP-ISKFKSNPSA-N	389.426	4.774	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCNc3ccccc32)[C@H]1c1ccc(F)cc1	587351843	VKKCDIIPYVPNAV-UPVQGACJSA-N	389.426	4.991	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3ccc(O)cc32)[C@@H]1c1ccc(F)cc1	587353975	OJKWKNAKDBDPQO-ISKFKSNPSA-N	390.410	4.828	0	1	GJAF	
C[C@]1(c2nc3c(s2)CCC3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587371902	GTGXOMRPVNHFQL-UGKGYDQZSA-N	395.455	4.751	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(Cl)cc1Br)[C@@H](C2)C3=O	587413704	PDJCVEKHHVCSQM-YVEFUNNKSA-N	379.637	4.600	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(Cl)c(Br)c1)[C@@H](C2)C3=O	587414166	UBJVXRDFCNNGLY-APPDUMDISA-N	379.637	4.600	0	1	GJAF	
CCCOc1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCCC	587444234	YOHKQSRMXWBUMW-HOYKHHGWSA-N	396.483	4.936	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1c(N)sc4c1CCCC4)(C(C)C)[C@@H](C2)C3=O	587452481	NLWLJNWQVSDTMG-NYHFZMIOSA-N	383.513	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnc(Cl)cc1Br)CC2=O	587457768	MOEUGWXMOPATGE-OAHLLOKOSA-N	396.668	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1c(F)cccc1-n1cccn1)CC2=O	587466953	RBIFYONHPKBGJX-JOCHJYFZSA-N	380.419	4.550	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cn(C(C)=O)c3ccccc13)CC2=O	587471445	QHSJDFXFFCLPKO-QHCPKHFHSA-N	377.440	4.840	0	1	GJAF	
C[C@@]1(c2ccc(-n3ccnc3)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587506086	OVYLDMBFSWYYCW-QHCPKHFHSA-N	376.431	4.771	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1Br	587540618	PWSXZPKJTKDCPY-FXAWDEMLSA-N	397.224	4.858	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCOc1cc(Cl)ccc12	587553195	UGLNEBVOVGGIPG-UGKGYDQZSA-N	394.810	4.685	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F	587725101	NKDVHLQMUPXFGR-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3ccc(F)cc23)N1	587728067	FDFVNQPBOXWSCQ-DYBLOJMWSA-N	377.232	4.832	0	1	GJAF	
CC(C)C[C@H](CN(C)C)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587743491	WRNFQVVGYOKDFT-ZBQZNYHESA-N	385.365	4.562	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3ccc(COc4cccc(OC)c4)cc3)nc2c1	587781338	UAQKPZHKGUEHIZ-UHFFFAOYSA-N	388.423	4.604	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587805934	GWGIHGHYINZYPP-BLVKFPJESA-N	378.285	4.837	0	1	GJAF	
CCc1cccc2c1OCC[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587832382	BRCRZAOMLYCPJX-MPBGBICISA-N	390.296	4.711	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cc1cccnc1	587859244	UFVPUMQJKGGHHV-UHFFFAOYSA-N	376.243	4.534	0	1	GJAF	
CC[C@@H](C)C[C@@]1(c2ccccn2)c2cc(OC)ccc2CCN1CCCOC	961329277	XWMBHJYCMRDAKH-DVECYGJZSA-N	382.548	4.665	0	1	GJAF	
COc1ccccc1NC(=O)C[C@@]1(C)NCCc2cccc(-c3ccccc3)c21	962666501	KEAJOKZOABJLLN-RUZDIDTESA-N	386.495	4.752	0	1	GJAF	
CCC[C@@H]1CC(=O)C[C@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12	962949297	FFFBFHIFEGAZRJ-VFNWGFHPSA-N	395.465	4.721	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccn2-c2cccc(C(=O)OC)c2)N1	962960173	WBSNPNLTVOJXOJ-BXKMTCNYSA-N	399.494	4.759	0	1	GJAF	
CC[C@]1(c2cc(Cl)ccc2Cl)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963014913	AYWCLMYVDYCCKD-YUNKPMOVSA-N	375.299	4.700	0	1	GJAF	
O=C(O)[C@@H]1C=C[C@@H]2C[C@@H]3[C@H](CCC=CCc4ccc(O)cc4)[C@@H]4C=C[C@@H]1[C@H]2[C@H]43	2356366880	RXMUISGAZDNEGX-CYFNKAHPSA-N	376.496	4.842	0	1	GJAF	
Cc1cc2c(c(O)c1C(=O)O)[C@@H]1[C@H](C(=O)CC(C)C)[C@]3(C)CCC[C@](C)(O2)[C@@H]13	2356687781	AVPXOZYNMYVDJM-WBZBWJJNSA-N	386.488	4.685	0	1	GJAF	
Cc1ccc2cc(CN(Cc3ccco3)C(=O)C3CCCCC3)c(=O)[nH]c2c1C	8582510	JPRRMRCEWNFDLN-UHFFFAOYSA-N	392.499	4.847	0	3	GJAF	
Cc1cccc(C)c1OCc1cc(C(=O)N2C[C@H]3C[C@H]4C[C@H]2C[C@H](C4)C3)no1	263591764	WAUUXAYOICYQOF-WAAHFUDESA-N	380.488	4.521	0	3	GJAF	
O=C(NCc1ccccc1F)c1c(-c2ccccc2F)noc1-c1ccoc1	775371	NWTJTDLXRCHZAV-UHFFFAOYSA-N	380.350	4.810	0	1	GJAF	
CNC(=O)C[C@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	13470755	OKQVQYKHHUXADN-GOSISDBHSA-N	378.472	4.539	0	1	GJAF	
CN1CCN(CCCNc2cc(Cl)ccc2Sc2ccccc2)CC1	22938710	SWBDFIPDKIARNS-UHFFFAOYSA-N	375.969	4.541	0	1	GJAF	
O=C(CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13)c1ccccc1	26664886	CCQXLGALTORBFA-ARNLJNQMSA-N	375.512	4.724	0	1	GJAF	
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1COCc1ccccc1	28240737	ZDUTWTMGYFHWON-OAQYLSRUSA-N	390.870	4.715	0	1	GJAF	
CCOC(=O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(C(=O)OCC)cc34)c2c1	28710094	GDAFRHYZIFKZRM-UHFFFAOYSA-N	390.439	4.593	0	1	GJAF	
CCN1CCC(N2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)CC1	45315789	SJQABLNWQZNHAB-UHFFFAOYSA-N	384.543	4.564	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)NCC2CCCCC2)c(-c2ccccc2)n1	82132354	YUISTVHMWYFVAA-UHFFFAOYSA-N	380.536	4.546	0	1	GJAF	
CCOC(=O)c1c(-c2cccc(-c3ccccc3)c2)[nH]c2cc(O)ccc2c1=O	95554566	ORGMUXKFFBVKET-UHFFFAOYSA-N	385.419	4.744	0	1	GJAF	
COc1cc(Sc2c(-c3cc[nH]n3)[nH]c3ccccc23)cc(OC)c1OC	95594822	SSHNRUYEPFOKBO-UHFFFAOYSA-N	381.457	4.735	0	1	GJAF	
COC[C@H](C)NC(=O)c1cc(-c2cncs2)cc(-c2ccc(F)cc2F)c1	113763383	OKVXJJWCNMWFGF-LBPRGKRZSA-N	388.439	4.520	0	1	GJAF	
CC[Si](CC)(CC)c1ccc(-c2ccc([Si](CC)(CC)CC)cn2)nc1	238809419	SGUVHDCWYBBJQV-UHFFFAOYSA-N	384.716	5.575	0	1	GJAF	
COc1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1	586984213	CUFTYLNOVCQASX-SFHVURJKSA-N	386.293	4.519	0	1	GJAF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3ccnc(Br)c3[nH]2)c1	587052069	XJFMIUNYBKHVEI-UHFFFAOYSA-N	393.672	4.635	0	1	GJAF	
O=C(CCCc1nc2cc(F)cc(Br)c2[nH]1)c1ccc(Cl)cn1	587081854	HMSULIMYCQKITK-UHFFFAOYSA-N	396.647	4.719	0	1	GJAF	
Oc1ccccc1-c1cc(-c2nc3ccnc(O)c3[nH]2)c2cccc(Cl)c2n1	587082041	FAETVRZOKWNFPM-UHFFFAOYSA-N	388.814	4.905	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)C(C)(C)[C@H]4c1cnn(C)c1)-c1ccccc1C2=O	587099094	ZXVXRNSXKRLHHV-NRFANRHFSA-N	379.463	4.911	0	1	GJAF	
C[C@]1(c2ccc(C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356066	YZRCGIAZELTUPH-NZQKXSOJSA-N	392.382	4.504	0	1	GJAF	
CC[C@@H](C)c1ccc(NC(=O)C[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1	587389165	IUSGNKNOXFPCAR-IQMFZBJNSA-N	380.488	4.843	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3cc(SC(=O)N(C)C)ccc31)O2	587410161	LRUMUGZZVDQDIA-QFIPXVFZSA-N	396.512	4.548	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](/C=C\N(C)C)(c1ccc(Cl)s1)CC2=O	587495028	ORILAAVJYYLFIF-PISNEZEASA-N	391.920	4.996	0	1	GJAF	
C[C@H](C[C@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3)C(=O)O	587507213	UXBDKUAYFQRMFM-QKFKETGDSA-N	382.431	4.676	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@H]2[C@H]2CCCN2C)N1	587763519	ZTRKRVBGCVIMNY-CTNSEHHHSA-N	395.360	4.602	0	1	GJAF	
CCOc1ccc(OCC)c(-c2nc3cc(F)cc(Br)c3[nH]2)c1	587778006	GYKLVMQPHSTOGV-UHFFFAOYSA-N	379.229	4.929	0	1	GJAF	
COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(C)c(C)c(Br)cc3[nH]2)cc1	587786833	RUIOXPPYHFMMQN-GJZGRUSLSA-N	399.288	4.886	0	1	GJAF	
Cc1ccc(C(=O)C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587815096	YHFMNZRVSQYHPB-XCLFUZPHSA-N	390.296	4.919	0	1	GJAF	
Oc1ccc(OCc2ccccc2)n1-c1cc(F)c(Br)cc1F	587943497	FNIYNDUJQJHGGR-UHFFFAOYSA-N	380.188	4.803	0	1	GJAF	
CCOC(=O)CC[C@@]1(c2ccc(SC)cc2)NCCc2cc(C)c(F)cc21	962377739	SFSRLQJBVIQNEH-QFIPXVFZSA-N	387.520	4.589	0	1	GJAF	
Cc1cc(-c2nc(-c3ccc(Cl)c(C)c3)n3c2CCO[C@H](CF)C3)ccn1	1772653616	GWQOEHKBGISOIU-QGZVFWFLSA-N	385.870	4.793	0	1	GJAF	
O=C(N[C@@H](Cc1ccccc1)Cn1ccnc1)c1ccc(-c2ccccc2)cc1	1857544689	ILRUAIVPMPLNDK-DEOSSOPVSA-N	381.479	4.591	0	1	GJAF	
COc1c(/C=C/C(C)(C)OC)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2	1484081	JZRZUVUPQOWUMF-CMDGGOBGSA-N	384.428	4.610	0	1	GJAF	
Cc1cc(=O)c(-c2ccc3ccccc3c2)c(-c2ccc(S(C)(=O)=O)cc2)o1	12352435	ZKVANJICKZJPBB-UHFFFAOYSA-N	390.460	4.839	0	1	GJAF	
COc1ccc(-c2cc(-c3nc(C)cs3)c(=O)n(C)c2-c2cccnc2)cc1	13473222	HTNYBQDFFUZWCY-UHFFFAOYSA-N	389.480	4.555	0	1	GJAF	
Cc1ccc(C)c(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c1	13589562	RNJSJPFDMYEHPI-UHFFFAOYSA-N	387.482	4.531	0	1	GJAF	
O=C(NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1)c1cccc(F)c1	29123275	UCXOJQUVLVENFV-UHFFFAOYSA-N	380.438	4.512	0	1	GJAF	
CCSC(=S)SCC(=O)c1cccc(NC(=O)c2ccccc2)c1	40934701	TUVQCBOXOZAGTR-UHFFFAOYSA-N	375.540	4.893	0	1	GJAF	
Fc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Br)n1	73219956	WTYVZKFICJPHQD-UHFFFAOYSA-N	381.028	4.748	0	1	GJAF	
Cc1ccccc1-c1nc(NC[C@H]2CCCO2)ncc1-c1nc(C)c(C)s1	82177381	XFXIWOLUWIATFL-MRXNPFEDSA-N	380.517	4.783	0	1	GJAF	
O=C(CCc1nnc(-c2ccc(Cl)cc2Cl)o1)c1nc2ccccc2[nH]1	84722705	AWXYEINDCAIOEL-UHFFFAOYSA-N	387.226	4.735	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O	100308588	VGRCPALIWBYEPM-QPSYNHKASA-N	384.516	4.702	0	1	GJAF	
O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCOc4ccccc43)nc2c1	116231718	BRLJMTPGCJFYGH-UHFFFAOYSA-N	383.407	4.526	0	1	GJAF	
Cc1cc(Cc2c(O)nc(O)nc2[C@H]2CC[C@@H](c3ccccc3)CC2)ccn1	254085924	ACGVXAZOLSDQOO-KDURUIRLSA-N	375.472	4.623	0	1	GJAF	
Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2cccc(Cl)c2)n1	261119131	JHBVYWODJHXAKL-FQEVSTJZSA-N	394.858	4.656	0	1	GJAF	
Oc1ccc(C2=Cc3cc4c(cc3OC2)OCN(CCc2ccccc2)C4)cc1	473145967	BYCQHBNITSCJGI-UHFFFAOYSA-N	385.463	4.720	0	1	GJAF	
Cc1cc(-c2nc3nc(C(F)(F)F)ncc3[nH]2)ccc1-c1ccc(C(=O)O)cc1	586880285	WXCHTBJWHZZMBG-UHFFFAOYSA-N	398.344	4.712	0	1	GJAF	
Fc1cc(C(F)(F)F)c2[nH]c(C(F)(Br)Br)nc2c1	587089172	YYCUOXKKCYSMAC-UHFFFAOYSA-N	393.935	4.590	0	1	GJAF	
COc1cc(-c2nc3cccc(OC)c3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587144471	ZNCIJZGTEDETNZ-UHFFFAOYSA-N	392.386	4.751	0	1	GJAF	
COc1ccc(NC(C)(C)c2nc3c(Br)cnc(Cl)c3[nH]2)cc1	587201133	GYHPMFICAIFXJR-UHFFFAOYSA-N	395.688	4.730	0	1	GJAF	
C[C@@H](C(=O)O)c1c(-c2cccc(Br)c2)nc2cccc3c2c1CC3	587206817	ACKDAWSFSVHCIN-LLVKDONJSA-N	382.257	4.951	0	1	GJAF	
Cc1cnc(Cl)nc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331278	PHDRZOCLWNHAKA-UWJYYQICSA-N	398.821	4.557	0	1	GJAF	
CC(C)n1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1	587337564	BGMQDRCVSYWYEE-RBBKRZOGSA-N	380.419	4.583	0	1	GJAF	
Cc1cccc2c1NCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587343383	BRVDGMDBGPVEBO-ZJSXRUAMSA-N	389.426	4.910	0	1	GJAF	
C[C@]1(c2n[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587346360	MFALAPUEKPYPQT-REWPJTCUSA-N	388.398	4.682	0	1	GJAF	
CCc1oc2ccc(C(C)=O)cc2c1[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587413548	RRRMTNSXHVPUFM-QHCPKHFHSA-N	377.440	4.969	0	1	GJAF	
COc1ccc(Oc2ccccc2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587440913	DHPIOQHETNGCEP-DVECYGJZSA-N	388.419	4.985	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc(Cl)c(OC)cc1OC)CC2=O	587460613	NZDJJHIQKVFGJC-NRFANRHFSA-N	390.863	4.896	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCCCC(=O)O)(c1ccccc1)CC2=O	587490026	QBRPHANTAIPQMH-HSZRJFAPSA-N	382.456	4.850	0	1	GJAF	
O=C1C[C@@H](c2ccc(OCC(F)(F)F)nc2)Oc2c1ccc1c2CCCC1	587502809	BJDMLKXULHFAFZ-KRWDZBQOSA-N	377.362	4.608	0	1	GJAF	
C[C@@H]1CN(c2ccccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C[C@@H](C)O1	587515312	SEUOIRNFIUEJHF-OJLQRUNKSA-N	391.511	4.886	0	1	GJAF	
COc1nc(N2CCCCC2)sc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587536558	WMOFDDQOSRJCHC-SFHVURJKSA-N	398.528	4.727	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCc1cc(Cl)ccc12	587552783	SLTVUOQNZAPROY-SIKLNZKXSA-N	378.811	4.849	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1sc(Cl)nc1Cl	587616298	ZYDJBLNLBYNNAV-SMDDNHRTSA-N	394.235	4.858	0	1	GJAF	
Cc1c(Cl)ccnc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587691402	FRQRUNWKOGZPSD-VVVCHXIZSA-N	383.692	4.743	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=COc3ccc(Cl)cc32)N1	587698933	OVFVGSBBIVTWEY-XTZNXHDOSA-N	394.671	4.926	0	1	GJAF	
CCN(CC)c1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)o1	587743412	WNZWMQFOLFPOBZ-ADLMAVQZSA-N	381.289	4.651	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]2c2cccnc2)N1	587779362	REXXCDDYHVICEK-KPAZRMRSSA-N	375.285	4.680	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc3c2NCCC3)N1	587789295	AYIGUPUXZXAZKS-WLRWDXFRSA-N	375.285	4.570	0	1	GJAF	
COc1ccc2c(c1)C[C@]1(CC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587806679	IHPSPCMNNPGWHP-YUNKPMOVSA-N	390.296	4.515	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(F)cc1F	587862017	ZKDDOPYLZRYSRT-UHFFFAOYSA-N	382.288	4.544	0	1	GJAF	
CCOC(=O)c1[nH]c2c(c1C)[C@]1(CC(C)(C)C2)NCCc2c1sc(C)c2C	963032836	VMWGFFLOKSTMFU-QFIPXVFZSA-N	386.561	4.540	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]2(CCC(=O)O)c1ccc(C)c(Cl)c1	963269245	GXZNPYUDOYLZKT-FQEVSTJZSA-N	394.298	4.565	0	1	GJAF	
CCCCCN=c1c(OC)ccc2cc3n(cc1-2)CCc1cc2c(cc1-3)OCO2	1772593492	OABXUJGXXDKIAT-UHFFFAOYSA-N	390.483	4.644	0	1	GJAF	
COC(=O)c1cc2c(NC(=O)C34CC5CC(CC(C5)C3)C4)cccc2nc1Cl	1857638254	IYMQMZNJVLKORJ-UHFFFAOYSA-N	398.890	4.830	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1C[C@@H]1CCCO1	1857764252	YTQFCGZTJIVSCI-QHCPKHFHSA-N	382.548	4.598	0	1	GJAF	
O=C(Nc1ccc(Cl)c(Cl)c1)c1scnc1CCc1ccncc1	14946559	BQMQEANQUOYMOW-UHFFFAOYSA-N	378.284	4.882	0	1	GJAF	
N[C@H](C/C=C(\c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F)C(=O)O	28768582	KMPYCKYISJFXDN-GSERBOKHSA-N	379.406	4.866	0	1	GJAF	
O=C1[C@H](Cc2ccccc2)NC/C=C\C[C@@H](c2ccco2)N1Cc1ccccc1	36383180	FEOKNKSGMNNDFL-CHXUTICSSA-N	386.495	4.510	0	1	GJAF	
CN(C)CCOc1cccc(NC(=O)Nc2ccc(-c3ccccc3)cc2)c1	45187466	YHQUYYZHNVJIKW-UHFFFAOYSA-N	375.472	4.938	0	1	GJAF	
O=C(CF)N(Cc1cccc2c1OCCO2)c1ccccc1Oc1ccccc1	72314986	UDPFMHCLCUMIOF-UHFFFAOYSA-N	393.414	4.753	0	1	GJAF	
CC[C@H](C)Nc1nc(Oc2ccc(OC)cc2)nc(N2CCCC[C@@H]2CC)n1	82066907	RDTIMCWYVVPNMI-HOTGVXAUSA-N	385.512	4.652	0	1	GJAF	
CCCCC(=O)N(Cc1ccc2ccccc2c1)c1cccc(-c2nnn[nH]2)c1	84707818	HOSDVATXIOKWNE-UHFFFAOYSA-N	385.471	4.743	0	1	GJAF	
COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)cc4)nc3F)c2c1	117434075	POUGJCUMNASOCH-UHFFFAOYSA-N	396.853	4.962	0	1	GJAF	
CC(=O)CCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C	238776588	CIVQIQHOLGELHX-NTYLBUJVSA-N	384.516	4.919	0	1	GJAF	
CCN1C(=O)N(C2CCN([C@@H]3CC[C@@H]4CCCC[C@H]4C3)CC2)[C@@H]2CCCC[C@H]21	253666347	AEGKEQPSPQTHKK-GNTSBZSRSA-N	387.612	4.878	0	1	GJAF	
CC1=C(c2ccc3nc(/C=C\c4cccc(Cl)c4Cl)[nH]c3c2)NNC(=O)C1	587053637	HLORKHYRKODFFF-VURMDHGXSA-N	399.281	4.796	0	1	GJAF	
CN(CCc1c(-c2cccnc2)nc2cccc3c2c1-c1ccccc1C3=O)N=O	587104964	XTIDXYOQNMDIHT-UHFFFAOYSA-N	394.434	4.664	0	1	GJAF	
COC(=O)c1ccc2nc(-c3cc4ccccc4cc3NC(=O)C(C)C)[nH]c2c1	587247174	IWVXLRWYRKNSJF-UHFFFAOYSA-N	387.439	4.764	0	1	GJAF	
Nc1cccc2c1[C@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587338214	RCEUYYSQKZUDCX-UPVQGACJSA-N	389.426	4.704	0	1	GJAF	
COc1cc(F)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340316	XXGBZZYWRULROJ-FYYLOGMGSA-N	396.389	4.953	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1nc4ccccc4n1CCC(C)C)[C@@H](C2)C3=O	587432112	NFDUTKBVISYQGA-KSFYIVLOSA-N	376.456	4.580	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](CCC(=O)O)(c1ccc(C(C)(C)C)cc1)[C@@H](C2)C3=O	587446788	FUTUQNFYMSLGRV-UUOWRZLLSA-N	394.467	4.500	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1sc(-c4ccccc4)nc1C)[C@@H](C2)C3=O	587452704	SXULUYVUZLWNNL-KSFYIVLOSA-N	377.465	4.790	0	1	GJAF	
C[C@@]1(CC(=O)Nc2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587500701	NNOAMNYUFYYXBH-QFIPXVFZSA-N	383.875	4.972	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCC[C@@H](C(F)(F)F)C2	587558330	WLVJOSNYZOMVMA-GFJSAUFNSA-N	378.346	4.845	0	1	GJAF	
COc1cccc2c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c12	587591758	WWVYIPRGKFJZRF-CVDCTZTESA-N	387.391	4.585	0	1	GJAF	
COc1ccc(C)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587595270	QPTZDLFMMNXNOP-NFBKMPQASA-N	376.408	4.586	0	1	GJAF	
COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1SC	587610818	DYPRAIBDMUYOCN-DENIHFKCSA-N	394.448	4.826	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(-c2cccs2)on1	587613411	OREPVHNRFFKVOD-WIYYLYMNSA-N	391.404	4.812	0	1	GJAF	
CC(C)Oc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587793943	OHWMCCKVCGLXCB-BUXKBTBVSA-N	378.285	4.999	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc([C@@H]3CCCO3)s2)N1	587855760	VZJFNMZFANEJFP-ABYOOWDOSA-N	397.313	4.520	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc2ncccc12	587862830	XYJUUMOCBNZBJE-UHFFFAOYSA-N	397.356	4.814	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc2c(s1)CCC2	587864582	PKPBHAFNGLVRDG-UHFFFAOYSA-N	392.402	4.816	0	1	GJAF	
O=C1CCC(c2ccccc2)(c2nc3ccc(F)c(Br)c3[nH]2)CC1	587970487	IIMBYBIDDFTZSX-UHFFFAOYSA-N	387.252	4.894	0	1	GJAF	
Brc1ccc2c(c1)[C@H](c1ccnc(-c3ccco3)c1)NC1(CC1)C2	961611703	CTZNRDKGAJIWNO-IBGZPJMESA-N	381.273	4.872	0	1	GJAF	
COc1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(F)cc4)c3c2)cc1OC	1857549914	XYRBBGSZAYQVBP-UHFFFAOYSA-N	391.402	4.639	0	1	GJAF	
O=C1C(Nc2ccccc2)=C[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(F)cc1	211058412	VAMDNPBUJSJQRX-FQEVSTJZSA-N	388.398	4.638	0	3	GJAF	
CC(C)c1ccc(-c2onc(C(C)(C)C)c2C(=O)N[C@H]2CCCC[C@@H]2O)cc1	775509	MUECHZYKCPSLFM-ROUUACIJSA-N	384.520	4.796	0	1	GJAF	
O=c1c(-c2ccc(Cl)cc2)nc2cnc(Oc3ccccc3)nc2n1C1CC1	4238304	MAGGFPIEEBSEFU-UHFFFAOYSA-N	390.830	4.634	0	1	GJAF	
CCCN(C(=O)Cc1c(C(=O)O)n(CC)c2ccccc12)c1cccc(Cl)c1	6720684	SAGMCDHWMPWGGR-UHFFFAOYSA-N	398.890	4.999	0	1	GJAF	
CCSc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1	9383845	SSPBOHMNXBPWBK-UHFFFAOYSA-N	379.485	4.980	0	1	GJAF	
O=C(c1ccc(F)cc1)C1CCN(CC[C@@H]2CCc3sccc3C2=O)CC1	12356214	AJNQCCIFRZGSQR-INIZCTEOSA-N	385.504	4.617	0	1	GJAF	
O=C1CCCCCCCCCCCCCC/C=C2\C[C@](CO)(CO1)OC2=O	13581356	UXTDPCDQKSOTTB-SLTDHEAWSA-N	380.525	4.609	0	1	GJAF	
Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)NCC2CCCCC2)cc1	13673605	YTOMBAGWKAJACA-UHFFFAOYSA-N	395.532	4.951	0	1	GJAF	
CN(C(=O)Nc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	13682598	LJIZFIAZYOJJED-UHFFFAOYSA-N	392.299	4.667	0	1	GJAF	
CC1=NC(C)=C(C#N)[C@@H](c2cc(Br)ccc2OC(F)F)[C@@H]1C#N	36278647	GSZGPEGDPSVDHI-DOMZBBRYSA-N	380.192	4.546	0	1	GJAF	
Cc1ccc(-c2ccc(Cl)c(C(=O)NC[C@@]3(O)CCCC(C)(C)C3)c2)nc1	43017971	AADISMNEXUCPMN-JOCHJYFZSA-N	386.923	4.772	0	1	GJAF	
COc1cc2nc(N3CCCCCC3)nc(NCCC(C)(C)C)c2cc1OC	82129636	JYSJGEPPXQUKQE-UHFFFAOYSA-N	386.540	4.876	0	1	GJAF	
CC[C@H](C)c1nc2nc(N3CC=C(c4ccc(Cl)cc4)CC3)ccc2[nH]c1=O	82231788	YPIGKRQGVZHVGV-AWEZNQCLSA-N	394.906	4.779	0	1	GJAF	
COc1cc([C@H]2CC(c3ccc(C)cc3)=Cc3n[nH]c(O)c32)cc(OC)c1OC	103182720	KMMBNCQOACWAAE-QGZVFWFLSA-N	392.455	4.526	0	1	GJAF	
Oc1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1Cl	140188669	XQEWEJKWWWQRSB-UHFFFAOYSA-N	388.858	4.655	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@H](c2cccs2)[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1	169724277	PGIBSYNUCQPZHX-HZPDHXFCSA-N	388.855	4.757	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(Br)cc(C)c2[nH]1	586916628	MWMJWROGVNVNCY-QRWLVFNGSA-N	399.288	4.850	0	1	GJAF	
Clc1cnc(Cl)c2[nH]c(-c3csc(-c4ccc5c(c4)CCO5)n3)nc12	587018258	ZHVCFPNQTOBLFB-UHFFFAOYSA-N	389.267	4.990	0	1	GJAF	
O=C(O)c1ccc(-c2cc(-c3nc4ccc(Cl)nc4[nH]3)ccc2F)cc1F	587139039	ZZVDKYLXRSBMCG-UHFFFAOYSA-N	385.757	4.922	0	1	GJAF	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(Br)cccc2[nH]1	587147416	LTXRMSOKFNRFBI-UHFFFAOYSA-N	389.203	4.671	0	1	GJAF	
Fc1cnc(Cl)c2[nH]c(/C=C\c3cccc(I)c3)nc12	587184374	RNEYFINBORMPFA-PLNGDYQASA-N	399.594	4.525	0	1	GJAF	
CNC(=O)c1cccc(-c2cccc(Cc3nc4c(C)cnc(Cl)c4[nH]3)c2)c1	587232139	LABYYGGNLCMFRN-UHFFFAOYSA-N	390.874	4.537	0	1	GJAF	
Cc1cccc(NC(=O)Cc2nc3cc(Br)c(C)c(C)c3[nH]2)c1C	587239724	VTJXSMIEIHCWNE-UHFFFAOYSA-N	386.293	4.740	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn(C)c1Oc1cccc(Cl)c1)O2	587375996	BHIQZKZASHPCCT-SFHVURJKSA-N	397.862	4.771	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc4cc(C(F)(F)F)ccc4n1)[C@@H](C2)C3=O	587420285	FFFIFHITGXRDGL-XOBRGWDASA-N	385.341	4.751	0	1	GJAF	
CC[C@@]1(c2cccc(C(F)(F)F)c2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587422801	UTZMGCIANSBRLE-KUHUBIRLSA-N	380.337	4.906	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cccc(SC(F)(F)F)c1)[C@@H](C2)C3=O	587424535	ZNWWXUPEOWQMLP-KSSFIOAISA-N	380.387	4.970	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)cc1)(c1ccco1)CC2=O	587481007	LRDONPSKCQBDTH-QHCPKHFHSA-N	378.424	4.855	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn(C3CCCC3)c2)N1	587757645	HFRLMDHFUIPTES-ADLMAVQZSA-N	378.289	4.523	0	1	GJAF	
CCC[C@@H](C)CN1CCC2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587766432	GUWHAYCSTKYPOR-CABCVRRESA-N	397.376	4.850	0	1	GJAF	
CCCn1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C2CC2)n1	587766452	WFIWULGYMANLJI-WLRWDXFRSA-N	392.316	4.696	0	1	GJAF	
COCCCc1ccccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587792816	LOEXXWQNBIAOIQ-ZUOKHONESA-N	392.312	4.791	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1cc(SC)ncn1	587860433	WFGDFQBKRFIPSZ-UHFFFAOYSA-N	381.288	4.757	0	1	GJAF	
CCOc1ccc(NC(=S)n2nc(-c3cccc(F)c3)cc2OCC)cc1	587872962	UMABCXNYZPXKPF-UHFFFAOYSA-N	385.464	4.732	0	1	GJAF	
O=C1c2ccccc2C(=O)N1CCCc1nc(-c2cccc(Cl)c2)cs1	587920796	OHHVFRSRCOBEDD-UHFFFAOYSA-N	382.872	4.692	0	1	GJAF	
COc1ccc(CCCc2nc3cccc(OC(F)(F)F)c3[nH]2)cc1OC	587924746	DSLPDVMGYMVTJA-UHFFFAOYSA-N	380.366	4.654	0	1	GJAF	
CCCC[C@@]1(CCCCC(=O)O)c2cc(OC)c(OC)cc2C[C@@H](C)N1C	962565566	HYXXSQSNMSNHMX-OPAMFIHVSA-N	377.525	4.611	0	1	GJAF	
C[C@H](CCc1ccccc1)[C@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962983007	YDUKHYAPSDLKKT-XNPNBVRTSA-N	379.834	4.527	0	1	GJAF	
COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(Cl)c(Cl)c2)cc1OC	1772622071	KENRJUKFKAKMNZ-LSDHHAIUSA-N	395.282	4.585	0	1	GJAF	
O=C(O)CCCCN1CCCC[C@@H]1c1nc(-c2ccc3ccccc3c2)no1	1857593428	PGRBDFPJQLPJFT-LJQANCHMSA-N	379.460	4.672	0	1	GJAF	
Cc1ccc(NC(=O)c2cccc(/C=C3\CC(=O)N(c4ccccc4)C3=O)c2)cc1	1857618121	GYAGSVHPQMTSCM-HMMYKYKNSA-N	396.446	4.594	0	1	GJAF	
CC=C(C)C(=O)O[C@H]1C=Cc2c(c(COC(C)=O)c3c(C)coc3c2OC)[C@@H]1C	2356537108	YKHZMXIZOWXAHP-KDOFPFPSSA-N	398.455	4.821	0	1	GJAF	
CCCCC[C@@H]1OC(=O)c2cc(ccc2C)Oc2c(O)cccc2C=C[C@H]1O	2356674344	FAXYTGRENYUAJU-CTNGQTDRSA-N	382.456	4.986	0	1	GJAF	
COc1ccc(Br)cc1-c1onc(C(C)(C)C)c1C(=O)NC(C)C	775995	CSSXWUZGNJHVEB-UHFFFAOYSA-N	395.297	4.548	0	1	GJAF	
COC1(c2cccc(OCc3ccc4ccccc4c3)c2)CCS(=O)CC1	13725394	BAWHIFTZIDYZCX-UHFFFAOYSA-N	380.509	4.803	0	1	GJAF	
CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@H]2N3C)cc1	14947347	NKJRRVBTMYRXRB-GMAHTHKFSA-N	379.504	4.790	0	1	GJAF	
COCCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1	28222025	DKCJPCKZQBUQPV-UHFFFAOYSA-N	390.505	4.801	0	1	GJAF	
CN1Cc2cc(OCCCN3CCCCC3)ncc2[C@H](c2cccc(Cl)c2)C1	28883025	GQEPEMYIRJCODM-QFIPXVFZSA-N	399.966	4.567	0	1	GJAF	
COC(=O)Nc1cc(C)n(Cc2cc(Cl)ccc2OCc2ccccc2)n1	29043465	ZNZZJXYCDXVKKF-UHFFFAOYSA-N	385.851	4.651	0	1	GJAF	
COc1ccc2c(c1)/C(=C/CCN1CCc3cc(OC)c(OC)cc3C1)CCC2	29060593	IQMBOMLUAIPKTA-QGMBQPNBSA-N	393.527	4.881	0	1	GJAF	
CN(C)[C@@H]1CCc2ccccc2[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1	29548874	QKHGKUVAPSBZHI-RTBURBONSA-N	377.315	4.683	0	1	GJAF	
OC1(c2ccc(Br)cc2)CCN(Cc2cc3ccccc3o2)CC1	33598827	GRGMUZDLZOQJFY-UHFFFAOYSA-N	386.289	4.679	0	1	GJAF	
CC(C)=CC/C(C)=C/COc1ccc(C(=O)[C@@H](O)Cc2ccc(O)cc2)c(O)c1	59774525	VDTQLOASZLCFCY-LVJXIGIWSA-N	396.483	4.566	0	1	GJAF	
CCCCCNC(=O)[C@@H]1CCCN1c1nc(-c2ccc(Cl)s2)cs1	82195952	DTHJSFQQGZMJNM-ZDUSSCGKSA-N	383.970	4.800	0	1	GJAF	
CC[P@@](=O)(O)Oc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C	169342902	ABZZHDPGVFGOHO-UHFFFAOYSA-N	399.387	4.788	0	1	GJAF	
COc1cc(OC)c2c(c1Cl)CC(=O)CCCC/C=C\C[C@@H](C)OC2=O	169690473	AOEJIUXBZKJWKW-SCXUMTSISA-N	380.868	4.534	0	1	GJAF	
O=C(Nc1ccc(F)c(F)c1)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1	169721981	CZGPKDCBIRBIOB-BETUJISGSA-N	394.377	4.560	0	1	GJAF	
Cc1cc(O)c(-c2ccc(C3(CN)CCC3)cc2)c2c1[nH]c(=O)c1sccc12	204568092	PTHNXQKURHKHTJ-UHFFFAOYSA-N	390.508	4.804	0	1	GJAF	
Ic1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586884936	RSHSJDOMHCEVEI-BTIUKSQHSA-N	378.257	4.635	0	1	GJAF	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1	586886246	FMHKLZMFIFLFGW-MEBBXXQBSA-N	385.336	4.758	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1	586915273	CAOHSFRPQGZSLS-ORAYPTAESA-N	390.361	4.678	0	1	GJAF	
COc1cc2nc(-c3cc(Br)ccc3OCCC(C)C)[nH]c2cn1	586980894	BHVDCBRINNJILZ-UHFFFAOYSA-N	390.281	4.821	0	1	GJAF	
Clc1ccc(Br)nc1-c1nc2c(Cl)cnc(Cl)c2[nH]1	587005286	RDFFOAOERGZXEX-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
Cc1c(Cl)ccc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c12	587020167	ZRNIGUUCFWKQEP-UHFFFAOYSA-N	388.905	4.886	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1	587040168	GFHQPUMVSLSIFY-FCHUYYIVSA-N	399.519	4.740	0	1	GJAF	
CNc1c(F)cccc1-c1nc2cc(OC(C)C)c(Br)cc2[nH]1	587135825	PSGDREMVSJHHDS-UHFFFAOYSA-N	378.245	4.960	0	1	GJAF	
CN1CCN(c2ccc3[nH]c(-c4sccc4-c4ccc(F)cc4)nc3c2)CC1	587165003	ICGLVANDHCFESQ-UHFFFAOYSA-N	392.503	4.849	0	1	GJAF	
COc1ccc([C@]2(c3ccccc3OC)CC(=O)c3cc(C)cc(N)c3O2)cc1	587400681	SBPIHEDAECVNDI-DEOSSOPVSA-N	389.451	4.503	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(Cl)cc1C(=O)OC)CC2=O	587462012	MMFWCKODBOWNCE-NRFANRHFSA-N	388.847	4.665	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3ccc(C=O)cc3)nc1)CC2=O	587484959	HIAJAXUKLCIUCU-QHCPKHFHSA-N	387.435	4.926	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CSc1nc(C)cc(C)n1)(C1CC1)CC2=O	587493106	QRNCFSKBTWDMSS-QFIPXVFZSA-N	398.528	4.658	0	1	GJAF	
CN(C)/C=C/[C@]1(c2cc(F)cc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587500773	CVWQYYMKMWNFKV-JJNABOQBSA-N	383.438	4.780	0	1	GJAF	
CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2	587518411	HXZRQKNIZCYQHG-XHNJZIHCSA-N	397.515	4.831	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cncnc2)cc1	587584531	AWYCGCDIBFJENV-QPPBQGQZSA-N	396.402	4.552	0	1	GJAF	
Cc1c[nH]c2c1[C@]1(CC(C)(C)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589376	ODXJVVKJAGHERC-YKSBVNFPSA-N	389.451	4.858	0	1	GJAF	
COc1c(F)cccc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587721204	PDTUHEQMOPLWAB-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(N(C)C)CC(C)(C)C2)N1	587755375	NXMPBHPHGOKOHD-CWTRNNRKSA-N	381.333	4.583	0	1	GJAF	
CCN(C[C@@H]1c2ccsc2CCN1Cc1ccco1)C(=O)OC(C)(C)C	962714117	YOSYVTBEXAGNJC-QGZVFWFLSA-N	376.522	4.698	0	1	GJAF	
O=C(Nc1c(OCc2ccc(Cl)cc2)cccc1C(=O)O)c1ccccc1O	1772649434	LMLDGFBJTQRTEH-UHFFFAOYSA-N	397.814	4.575	0	1	GJAF	
C[C@@H]1CCCC=CC=C[C@H](O)C[C@H]2CC=CC=C[C@@H](CC=CC=CC(=O)O1)O2	2356534435	BNWGHWTZLKKYRS-WZYRSQIMSA-N	384.516	4.738	0	1	GJAF	
CN1C(=O)c2ccccc2[C@@H](C(=O)NCCC2=CCCCC2)[C@@H]1c1cccs1	6725184	KBBJVKFUFOOAMI-RTWAWAEBSA-N	394.540	4.665	0	1	GJAF	
CCO[C@H](c1ccccc1)c1ccc2c(c1)CN(C1CCSCC1)CCO2	14955322	ILCWMUPXOHNLHJ-HSZRJFAPSA-N	383.557	4.903	0	1	GJAF	
O=C(CCc1ccc2c(c1)OCO2)C[C@@H](O)CCCCCCc1ccccc1	73197872	SRIXRPCMEOZYEY-NRFANRHFSA-N	382.500	4.861	0	1	GJAF	
CCCCNc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12	84603765	YIHUCYQGKHTWKR-UHFFFAOYSA-N	391.519	4.678	0	1	GJAF	
O=c1cc(N2CCCCC2)oc2c(-c3ncc(-c4ccncc4)s3)cccc12	100077869	ACTPHXHOJMPOIM-UHFFFAOYSA-N	389.480	4.969	0	1	GJAF	
CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](Oc1ccc(Cl)cc1)c1ccccc1)C2	101474702	MFGUAQRJLYGSPH-BBTUJRGHSA-N	385.891	4.629	0	1	GJAF	
COc1ccccc1-n1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21	103265596	VBCPBEORWVJMOH-UHFFFAOYSA-N	397.522	4.961	0	1	GJAF	
Cc1cc2c(s1)c(=O)[nH]c1c(C)cc(O)c(-c3ccc([C@@H](C)CN)cc3)c12	165250038	IYAGEOALNDABFU-LBPRGKRZSA-N	378.497	4.794	0	1	GJAF	
CCc1nc(-c2c[nH]c3ccc(-c4nnc(NC(C)(C)C)o4)cc23)ncc1F	204758998	JVRVCXNNVPBKQF-UHFFFAOYSA-N	380.427	4.587	0	1	GJAF	
COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2ccc(F)cc2)cc1	253883990	QXBQXYGCASROIC-NKEYJUGPSA-N	377.459	4.532	0	1	GJAF	
COc1ccc([C@@H]2O[C@H](c3cc(OC)c(O)c(OC)c3)[C@H](C)[C@H]2C)cc1OC	257375928	AGYZMBXYRZJNNA-JAYSIGEFSA-N	388.460	4.511	0	1	GJAF	endogenous,in-man
CCOC(=O)c1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cn1	587097943	QZEYBVORNVXAHN-UHFFFAOYSA-N	394.430	4.993	0	1	GJAF	
COc1cc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc2cc1Cl	587126611	DGXQXKXCJOUCAX-UHFFFAOYSA-N	382.729	4.667	0	1	GJAF	
Cc1ccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)[nH]c2c1	587229179	AZYUGGSAJJGRKW-UHFFFAOYSA-N	378.476	4.835	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@H]([C@@H]3CCOC3)C2)[C@H]1c1ccc(F)cc1	587355061	CFKHFOOXKQFTTP-WDKOGISPSA-N	396.458	4.856	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccc(Cl)c1Br)[C@@H](C2)C3=O	587413327	MTZQWMOZYAYORJ-GTNSWQLSSA-N	379.637	4.600	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](/C(=C\N(C)C)c1cccc(Cl)c1)CC2=O	587461468	KGWOUGMOSZQSSF-USUABIMMSA-N	385.891	4.935	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](COC)(c1cccc(Cl)c1F)CC2=O	587467398	RCQGAFOBHHVRLK-FQEVSTJZSA-N	378.827	4.644	0	1	GJAF	
O=C1C[C@@H](c2c[nH]c3nccc(Br)c23)Oc2c1ccc1c2CCCC1	587499182	RUEVUMFZDYVFBA-KRWDZBQOSA-N	397.272	4.911	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ncc(Cl)cc1Cl	587543947	CQNFNTBKIIFVJC-BEFAXECRSA-N	388.206	4.797	0	1	GJAF	
CC1=C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(F)ccc2O1	587572216	UJBGTWMFGKWLTB-OFNKIYASSA-N	390.366	4.685	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C)c3cc(F)ccc23)N1	587734891	SJPUFVYPEDNJCD-GIGQVBGESA-N	391.259	4.843	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@H]2[C@@H]2CCCN2C)N1	587759907	ILLNNKIRXBSQJU-GKTLAZJLSA-N	395.360	4.602	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nc(-c2ccccn2)nc(C)c1C	587871133	BEMJECHHLRBWOY-UHFFFAOYSA-N	389.434	4.546	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCO[C@H](c3ccc(OC)cc3)C2)N1	962943994	DWTLNHIHDLEHTK-UWSIMGETSA-N	376.500	4.848	0	1	GJAF	
O=C(Nc1ccc(F)cc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2	1772653818	BDISPYSJBXMLME-UHFFFAOYSA-N	386.370	4.519	0	1	GJAF	
COc1cc2c(cc1OC)/C(=C/CCCCCN(C)Cc1ccccc1)OC2=O	1911583618	WHYYJDIDWYSXOY-BKUYFWCQSA-N	395.499	4.908	0	1	GJAF	
Cc1nc(C)c(C(=O)N2CCC[C@@H](C(=O)c3ccc4ccccc4c3)C2)s1	12718657	HRKZJFHVUPFAFJ-LJQANCHMSA-N	378.497	4.648	0	3	GJAF	
CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCc3ccccc3)cc21	3061166	PEYJFBRSIMNTQA-UHFFFAOYSA-N	388.492	4.748	0	1	GJAF	
COc1ccc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)c(OC)c1	4176258	LITJCROERGLEND-UHFFFAOYSA-N	390.464	4.818	0	1	GJAF	
COc1ccc2nc3oc(C(=O)Nc4ccc(OC)c(Cl)c4)cc3cc2c1	4907308	GRNLWPZDLQFFBA-UHFFFAOYSA-N	382.803	4.904	0	1	GJAF	
Cc1ccc(C2=C(C(=O)O)[C@H](c3ccc4c(c3)OCO4)Oc3ccccc32)cc1	13473354	PGMMUBBMIBNENY-QHCPKHFHSA-N	386.403	4.744	0	1	GJAF	
Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(O)cc3)ccc2n1	13835522	UPJOJZCQJRNBTC-UHFFFAOYSA-N	399.450	4.662	0	1	GJAF	
CCOc1ccc(-c2snnc2-c2cc(CC)c(O)c(Cl)c2O)cc1	20257620	YLKROOFSLDEUBO-UHFFFAOYSA-N	376.865	4.898	0	1	GJAF	
CN1[C@H]2CC[C@@H]1CC(O)([C@@H]1c3ccccc3-c3ccc(Br)cc31)C2	28564811	QXKRLFHQZJJIMH-DAFFSQSYSA-N	384.317	4.549	0	1	GJAF	
CCC(=O)c1c[nH]c(C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)n1	40567974	XYFUKAMDWIJWOL-UHFFFAOYSA-N	391.858	4.890	0	1	GJAF	
O=c1cc(NCCCNCc2cccc(Oc3ccccc3)c2)[nH]c2ccccc12	45167423	GEJDSEIGXNQNNV-UHFFFAOYSA-N	399.494	4.912	0	1	GJAF	
COC(=O)c1c(F)cccc1-c1ccc(CN2Cc3ccccc3C2=O)c(F)c1	45375230	KPHPLMZRRZERMW-UHFFFAOYSA-N	393.389	4.574	0	1	GJAF	
CCOC(=O)CCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12	53313573	DYFZERNFYWXNIZ-UHFFFAOYSA-N	387.439	4.922	0	1	GJAF	
COc1ccc(C2=NN[C@@H](c3ccc4c(c3)c3ccccc3n4C)C2)cc1OC	84726661	MVJJESFPGBWHGP-LJQANCHMSA-N	385.467	4.787	0	1	GJAF	
O=c1oc2ccccc2cc1C1=NN(c2ccccc2)[C@@H](c2cccc(O)c2)C1	96932482	QVRWOACQJICVSX-JOCHJYFZSA-N	382.419	4.854	0	1	GJAF	
CN(C)CCCOc1nc2c(-c3ccc(Cl)cc3)cnn2c2ccccc12	96933141	RJGWZVCDTYEFGI-UHFFFAOYSA-N	380.879	4.533	0	1	GJAF	
COc1ccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1	103205366	YQGWCCKERDHBMH-UHFFFAOYSA-N	383.351	4.848	0	1	GJAF	
CC(=O)Nc1cccc(Oc2cc(NC[C@@H]3CC[C@@H]4C[C@@H]3C4(C)C)ncn2)c1	104930498	AFKNPZJETVWIFZ-FCEWJHQRSA-N	380.492	4.712	0	1	GJAF	
COC(=O)c1cc2c(c(O)c1OC)[C@H](C)CC[C@H]2[C@@H](C)CCC[C@H](C)CO	238738440	YQLHNDCUMZDADZ-JONQDZQNSA-N	378.509	4.603	0	1	GJAF	
Cc1cc2cc(OCC(=O)O)cc(Cl)c2n1Cc1ccc(O)c(C(C)C)c1	299855719	FUFXWRGYNXSPCJ-UHFFFAOYSA-N	387.863	4.944	0	1	GJAF	
CC(C)(C)c1cc(=NC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)[nH]o1	473111463	ZONAZRSXCPAZRZ-UHFFFAOYSA-N	376.416	4.846	0	1	GJAF	
Cc1ccc2ccccc2c1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	586883627	MDAOJQBNASALSC-UHFFFAOYSA-N	381.439	4.751	0	1	GJAF	
CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cccc(OCc3ccccc3)c2[nH]1	587042936	NXQCZVVYGZQAMG-KRWDZBQOSA-N	395.528	4.762	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2cc(Cl)c(F)cc2[nH]1	587167707	QSFVLOZCVMHWJR-INIZCTEOSA-N	376.794	4.864	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2c1	587177367	GFBJDXHNUPWQPA-UHFFFAOYSA-N	386.430	4.595	0	1	GJAF	
C[C@]1(c2cccnc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331221	PVMYQMDYJBCKAB-GHTZIAJQSA-N	383.806	4.854	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3ccc(O)cc32)[C@H]1c1ccc(F)cc1	587353977	OJKWKNAKDBDPQO-LADGPHEKSA-N	390.410	4.828	0	1	GJAF	
C[C@]1(c2ccccc2C=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356420	QJEYQBQBSFMDCR-JTHBVZDNSA-N	376.383	4.618	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccnc1Sc1ccccc1)[C@@H](C2)C3=O	587453832	ULILXOKZCUHHNL-UWJYYQICSA-N	375.449	4.730	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1[nH]c(-c3ccccc3)nc1C)CC2=O	587487252	WDAJTMKVAVACLW-QHCPKHFHSA-N	376.456	4.924	0	1	GJAF	
C[C@H]1C(=O)Oc2ccc(Cl)cc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587501684	PWROESWSVFGVPX-YTEVENLXSA-N	382.843	4.635	0	1	GJAF	
CCC(=O)Oc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587523524	JSIPDKFPZAQBIJ-HXUWFJFHSA-N	380.440	4.596	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2ncc(Cl)cc12	587552330	QGRADWXIPFRPQT-PXNSSMCTSA-N	392.798	4.625	0	1	GJAF	
Nc1ccc([C@]2(C3CCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587582197	YQPUJZFMEUOTMF-QPPBQGQZSA-N	387.435	4.632	0	1	GJAF	
COc1cccc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)nc12	587588041	RKMFBPYHECYAPW-YKSBVNFPSA-N	399.402	4.652	0	1	GJAF	
C[C@@H]1CCc2nc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)sc2C1	587616563	DVIHZDDKBKHHRC-HXGDPMPDSA-N	393.464	4.676	0	1	GJAF	
Cc1nc(Cl)ccc1[C@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1	962697040	HNFMQDSMGNAXQC-JLTOFOAXSA-N	376.928	4.810	0	1	GJAF	
CC1=C[C@@H](COCc2ccccc2)O[C@@]2(C1)C(=O)N(CC1CC1)c1ccccc12	36381972	YIIKYFPDZKFTMA-SQJMNOBHSA-N	389.495	4.591	0	3	GJAF	
CCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc2nc(N)nc(N)c2c1	1561267	NVBALCASWYSSIR-UHFFFAOYSA-N	376.291	4.518	0	1	GJAF	
Cc1c2c(n(C)c1C)C(=O)[C@@H]1[C@H](C2=O)C2(C)c3ccccc3C1(C)c1ccccc12	1653983	QROHZXSMRYXGEJ-KHBBKRGWSA-N	395.502	4.893	0	1	GJAF	
CC/C(Br)=C\C=C/[C@H]1C[C@@H]2O[C@@H](C=C=CBr)C[C@@H]2O1	13379585	UEQYOOYTFGFGQB-DBGDXFSISA-N	390.115	4.610	0	1	GJAF	
O=C1O[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1Cc1cc(Cl)cc(Cl)c1	13740662	DFHHBLPOXVRUDS-KRWDZBQOSA-N	389.238	4.565	0	1	GJAF	
Cc1c(-c2ccccc2)[nH]c(=O)n1C1CCN(Cc2ccccc2Cl)CC1	13799232	GSMUFGQPDDQGFK-UHFFFAOYSA-N	381.907	4.642	0	1	GJAF	
Cc1ccc([C@H]2SC(N)=Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)cc1	17222136	ONGNGEMXYHVQDH-QGZVFWFLSA-N	396.903	4.624	0	1	GJAF	
Cc1cc(C)cc(NC(=O)Cc2ccc(O[C@@]3(C(=O)O)CCC[C@@H](C)C3)cc2)c1	27524873	CGKPLUACTOFGCG-GYCJOSAFSA-N	395.499	4.897	0	1	GJAF	
Cc1cc(C[C@H]2SC(=O)NC2=O)cc(C)c1N(C)c1ccc(O)c(C(C)C)c1	28713843	RPWAQASGRCWXIM-LJQANCHMSA-N	398.528	4.794	0	1	GJAF	
N[C@@H](C/C=C(/c1ccc(F)cc1F)c1ccccc1-c1ccccc1)C(=O)O	28768571	MELCIKNELJLXGI-PSXBWXLBSA-N	379.406	4.866	0	1	GJAF	
COC(=O)[C@H](NC(=O)c1nc(-c2ccccc2)cc2ccccc12)c1ccccc1	29482276	KYTOTOFXLWUDOF-JOCHJYFZSA-N	396.446	4.546	0	1	GJAF	
Fc1cccc(CNC2=N[C@H](c3cccc(F)c3)[C@@H](c3cccc(F)c3)N2)c1	43018807	WINIQPJCGMYACE-NHCUHLMSSA-N	381.401	4.635	0	1	GJAF	
CO[C@@H](c1ccc(C(C)=O)cc1)C(F)(F)C(=O)C12CC3CC(CC(C3)C1)C2	95585096	SGTRIUAWIMXEQS-IXYLRAAXSA-N	376.443	4.998	0	1	GJAF	
Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(F)nc3)nc12	96167776	KHCYZTGTLYXGGL-UHFFFAOYSA-N	381.798	4.637	0	1	GJAF	
Nc1cccc(/C=C2\SC(=O)N(Cc3ccc(C(F)(F)F)cc3)C2=O)c1	96905870	ODZOELQRCCGMNL-DHDCSXOGSA-N	378.375	4.524	0	1	GJAF	
Cc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2nccnc2[nH]1)C(F)(F)F	103250823	JXOGFYZFEZZKKQ-LJQANCHMSA-N	395.400	4.609	0	1	GJAF	
Fc1ccccc1[C@@H]1C=C(c2ccc(Cl)cc2OC(F)F)Nc2ncnn21	103622864	RCVRJFNRBVIOPF-HNNXBMFYSA-N	392.768	4.728	0	1	GJAF	
COc1cccc(OC)c1[C@H]1C[C@H](C)C(=O)N1Cc1ccc2ccccc2c1	167359022	XJMHPMOXJUHAIL-OXJNMPFZSA-N	375.468	4.967	0	1	GJAF	
CCOc1cc2c(cc1O)C(=O)CC[C@@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]21	169370438	BFVRIFSFSLMCSR-QTJYZURKSA-N	386.488	4.609	0	1	GJAF	
Cc1nccn1-c1ccc(OCC(=O)Nc2ccc(-c3ccccc3)cc2)cc1	221199397	MYUPCQFEGGEIHE-UHFFFAOYSA-N	383.451	4.865	0	1	GJAF	
Cc1onc(-c2nc3c(Cl)ncc(F)c3[nH]2)c1COc1ccccc1Cl	587063189	HLASAQQJYFYPEY-UHFFFAOYSA-N	393.205	4.946	0	1	GJAF	
Cc1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c2oc(=N)[nH]c2c1	587103752	AIBRMOLIIHCPLG-UHFFFAOYSA-N	377.403	4.975	0	1	GJAF	
Fc1cc2nc(/C=C/c3cccc(I)c3)[nH]c2cc1F	587183990	NAOKYYOIUIAKKA-SNAWJCMRSA-N	382.151	4.616	0	1	GJAF	
C[C@]1(c2ccc(F)cc2N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336437	QFFKYEBINUEOMI-IFMALSPDSA-N	381.378	4.527	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCCC(=O)O)(c1ccc(C(C)C)cc1)O2	587408560	PMSQYIYDASHLDP-QHCPKHFHSA-N	381.472	4.816	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(SC(=O)N(C)C)c1)CC2=O	587491219	KTAGZPLUMALRRZ-IBGZPJMESA-N	385.485	4.825	0	1	GJAF	
Cc1nn(-c2c(C)[nH]c3c(C)cc(Cl)cc23)cc1I	587624069	CAGHOGBDVBRDCR-UHFFFAOYSA-N	385.636	4.537	0	1	GJAF	
O=C(c1ccc(Cl)s1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587660853	HTXXKUKHXSWKPW-UHFFFAOYSA-N	384.819	4.606	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(O)c(Cl)c2)N1	587693263	JBPDVTRLSPQXSV-VVVCHXIZSA-N	384.676	4.745	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncccc2C(F)(F)F)N1	587712951	RLCHJPAJKBQBLY-RTHLEPHNSA-N	389.190	4.626	0	1	GJAF	
Cc1cc(F)cc2c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)n[nH]c12	587733167	NOALLNALEPFUFK-XYZCENFISA-N	392.247	4.536	0	1	GJAF	
CC(C)n1nc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C1CC1	587767378	YSMVLJIKIQTIOZ-JEOXALJRSA-N	392.316	4.867	0	1	GJAF	
CCOc1ccc(C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587799123	AGXMFZQUZTYYNU-ZUOKHONESA-N	392.312	4.979	0	1	GJAF	
CC(C)C[C@@H]1CC(=O)C[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12	587817967	NXEBMCBABCWLEE-VPZZIHKRSA-N	382.317	4.733	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(S)[nH]c3ccccc23)N1	587845699	RWDQAGBIMSRPBL-HUTHGQBESA-N	391.309	4.982	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Nc1ccc(Cl)cc1	587867995	GQZVQBCUZUNOEW-UHFFFAOYSA-N	396.756	4.706	0	1	GJAF	
c1ccc(C[C@@H](c2ccccc2)c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1	587954927	DOGMWGHEYORASG-QHCPKHFHSA-N	397.522	4.770	0	1	GJAF	
CC1=NC(=S)N[C@H](c2cc(Cl)ccc2OC(C)C)/C1=C(/O)OC(C)C	621474193	XECIDXUCLCXBCR-CFBLSMTOSA-N	382.913	4.712	0	1	GJAF	
CON/C=C/[C@@]1(c2ccc(-c3ccccc3)cc2)NCCc2cc(C)c(F)cc21	962088049	CBKAIEKLEWVPKW-CDIAOGBUSA-N	388.486	4.855	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1	1772612345	IARDWWJSSAAAQI-FYSMJZIKSA-N	396.506	4.699	0	1	GJAF	
COc1cccc(CCC(=O)Nc2cc(/C=C/C(=O)O)ccc2CC=C(C)C)c1	1857605262	FKPZJEFHXDQMOJ-GXDHUFHOSA-N	393.483	4.873	0	1	GJAF	
COc1ccc(C=C[C@@H]2CO[C@@H](C=Cc3ccc(OC)c(OC)c3)C2)cc1OC	2356621841	SBQVFYLADYSTTR-PMACEKPBSA-N	396.483	4.853	0	1	GJAF	
CC(C)=CCCC(C)=CCCC(C)=CCC[C@H](C)C(=O)NCCS(=O)(=O)O	2356814968	CNFQYAZSAUSCOM-FQEVSTJZSA-N	399.597	4.826	0	1	GJAF	
COc1ccc(CN2CCN(Cc3ccc(OC)cc3)C2c2ccccc2)cc1	19318988	KGNRZOAEBGORNQ-UHFFFAOYSA-N	388.511	4.720	0	1	GJAF	
CCCCCCn1cncc1[C@H]1OC(C)(C)OC[C@H]1C/C=C\CCC(=O)O	36242158	MTANWVRJLLYROD-NCPUXXIWSA-N	378.513	4.715	0	1	GJAF	
COc1ccc(-c2noc(C(Cl)(Cl)Cl)n2)cc1OC1CCCC1	72145340	YOWRTOJCIOLMDJ-UHFFFAOYSA-N	377.655	4.893	0	1	GJAF	
COc1ccc(F)cc1-c1cc(NCc2cccc(C(F)(F)F)c2)ncn1	82162238	YNKOBTSEUAODKJ-UHFFFAOYSA-N	377.341	4.922	0	1	GJAF	
COc1cc(OC)cc(C(=O)Nc2nc(-c3ccc4[nH]ccc4c3)cs2)c1	95755309	SSSSWPTVCOWAIB-UHFFFAOYSA-N	379.441	4.561	0	1	GJAF	
Fc1ccc2[nH]c3c(c2c1)[C@H]1CC[C@H](C3)N1CCCN1Cc2ccccc2C1	100753939	MPKSTKAGDZAZCI-AUSIDOKSSA-N	375.491	4.775	0	1	GJAF	
CCOc1cc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC(C)C)ccc1O	103994751	STJHJBZFCYNHFU-HXUWFJFHSA-N	385.460	4.551	0	1	GJAF	
CC(C)OC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(Cl)c(Cl)c1	253711954	YAFWAMJYNVYDSO-VZDIFEBJSA-N	380.315	4.811	0	1	GJAF	
COc1ccc(C(=O)C[C@@H]2Oc3cc(O)ccc3C=C2c2ccc(O)cc2)cc1	299831447	ZBOJKRKLGUREQH-DEOSSOPVSA-N	388.419	4.681	0	1	GJAF	
O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(C3CCC3)[nH]c2c1	586884238	MBAWDLIGFSTWKD-UHFFFAOYSA-N	395.406	4.650	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	586917039	QWEWZVVGZLTIGV-IFXJQAMLSA-N	392.352	4.937	0	1	GJAF	
Cc1cc2nc([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2cc1C	586940041	ZCEMSMFCKXUJSM-SFHVURJKSA-N	391.924	4.509	0	1	GJAF	
Cc1cc(C)n([C@@H]2CCc3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)C2)n1	586986388	ARKXZNOZVCYHCH-OAHLLOKOSA-N	395.462	4.695	0	1	GJAF	
CCCC[C@@H](C(=O)OCC)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586989190	ARXUEXAEHWGZPZ-MRXNPFEDSA-N	389.451	4.989	0	1	GJAF	
COc1ccc2c(c1)Cc1c(nc3ccc(O)c4c3c1-c1ccccc1C4=O)C2	586990286	CEENXXWBWWGZCX-UHFFFAOYSA-N	379.415	4.655	0	1	GJAF	
Fc1ccc2nc(-c3csc(=Nc4cccc5ncccc45)[nH]3)[nH]c2c1F	587018416	ZRJKHIZNZAVDMZ-UHFFFAOYSA-N	379.395	4.678	0	1	GJAF	
C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2c(Br)ccnc2[nH]1	587070761	WRXQQBKMAFWVKM-SECBINFHSA-N	378.657	4.750	0	1	GJAF	
Clc1ccc(-c2nnc(CCc3nc4c(Cl)cnc(Cl)c4[nH]3)o2)cc1	587075681	GVZSHPYMFRPCIU-UHFFFAOYSA-N	394.649	4.753	0	1	GJAF	
Clc1cccc(C2(c3nc4c(Br)cnc(Cl)c4[nH]3)CC2)n1	587084851	VGMLKBDMEYPBGR-UHFFFAOYSA-N	384.064	4.502	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc(-c4ccc(F)c(N)c4)[nH]c3c2)cc1	587139555	OUHCBJNJXKIDAX-UHFFFAOYSA-N	377.375	4.530	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3cccc(CC(=O)O)c3)cc1)O2	587410230	ZAGFYNRRVORDFZ-JOCHJYFZSA-N	387.435	4.578	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(OC)ccc1OC(F)F)CC2=O	587465789	KMANFMDVDZRBGL-SFHVURJKSA-N	378.371	4.661	0	1	GJAF	
Cc1cccc(-c2n[nH]cc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587594411	KSFQGBVWUCMEEP-RDPSFJRHSA-N	398.418	4.794	0	1	GJAF	
CC(=O)[C@]1(c2cccc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587696782	FKQNVXZWMVCANV-MLCYQJTMSA-N	396.687	4.608	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C(F)(F)F)n2)N1	587718178	YSGOKLVRUFDWHL-AYVTZFPOSA-N	389.190	4.626	0	1	GJAF	
CC[C@@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2ccc(F)c(Br)c21	587833934	IXVJLAPFRFQSDM-WYRIXSBYSA-N	392.268	4.505	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cccc(Br)c1	587869779	RNRDVNOXWHYMEM-UHFFFAOYSA-N	389.224	4.539	0	1	GJAF	
CO[C@H](C)COC1CCC(c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)CC1	587951631	HZXMNDWBUABVIS-PPDQVPDSSA-N	392.499	4.872	0	1	GJAF	
CCCCCOc1cc2[nH]c(/C=C/C=C\C(=O)O)nc2cc1Br	587964660	AVKYVRBYHVEIJD-NIQPXEJBSA-N	379.254	4.548	0	1	GJAF	
Oc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12	962632384	FQRFSEHWEFXQAU-NLFFAJNJSA-N	395.506	4.710	0	1	GJAF	
C[C@]1(c2cc3ccccc3s2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962973246	JSHZYPNXURLFNA-ORAYPTAESA-N	393.842	4.695	0	1	GJAF	
O=C(Nc1ccc(NC(=O)c2ccc(F)cc2F)cc1)c1ccc(F)cc1F	1911572963	IVWCVULKIOCDLM-UHFFFAOYSA-N	388.320	4.748	0	1	GJAF	
COc1cc2c(c(OC)c1OC)-c1c(ccc(OC)c1OC)C[C@H](C)[C@H](C)C2	2356407390	WMYDAFFJLZLKPE-UONOGXRCSA-N	386.488	4.767	0	1	GJAF	
CCO[C@@H]1C[C@]2(CC[C@]3(O2)[C@H](C)C(=O)[C@H](C)[C@H]2C(C)(C)CCC[C@@]23C)CO1	2356496836	PIERVVMAODGPOO-CFZAUUPFSA-N	378.553	4.745	0	1	GJAF	
Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(Cc4cccnc4)C3)c2)c1	12307610	PPNIAHJJYPPVSV-QHCPKHFHSA-N	385.511	4.908	0	3	GJAF	
c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1	3942651	HRJQUDZTLASEPW-UHFFFAOYSA-N	383.455	4.520	0	1	GJAF	
Cc1nc2ccccc2c2oc(C(=O)NCCCN3[C@@H](C)CCC[C@@H]3C)cc12	4902833	VUORQSGMKPNLTG-HOTGVXAUSA-N	379.504	4.672	0	1	GJAF	
CC[C@@H]1C(=O)c2c(cc(OCC(=O)O)c(Cl)c2Cl)[C@H]1c1ccccc1	39220338	SBZVAXXLDXXRFQ-NHYWBVRUSA-N	379.239	4.811	0	1	GJAF	
CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cccnc5)cc43)nc2C1	40405892	SSYKRJYEFUGKFI-UHFFFAOYSA-N	391.496	4.891	0	1	GJAF	
Cc1cccc(SC[C@@H](C)CN[C@@H]2COc3ccccc3SC2)c1O	43060484	KHMJPCBCJWSRNL-GOEBONIOSA-N	375.559	4.572	0	1	GJAF	
Fc1cccc2c(-c3nc(CN4CCCC4)cs3)cn(CC3CCOCC3)c12	71329958	IFGNRLNOPNZQDV-UHFFFAOYSA-N	399.535	4.926	0	1	GJAF	
COc1cccc(CCN(C)C(=O)c2ccc(-c3cccc(OC)c3)s2)c1	95582100	POHPMOIJGZOCFC-UHFFFAOYSA-N	381.497	4.747	0	1	GJAF	
CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@H]1OC(=O)c1ccc(Cl)cc1	103206852	BIZZERGEAFVSJH-PLMTUMEDSA-N	386.831	4.873	0	1	GJAF	
Cc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cnncc2[nH]1)C(F)(F)F	103250805	YGMWYZPIFDQGCI-LJQANCHMSA-N	395.400	4.609	0	1	GJAF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCCNC4)no2)cc1Cl	139955562	BMTFWEBWNFTECY-UHFFFAOYSA-N	383.879	4.880	0	1	GJAF	
CC(C)(C)CCN1C[C@@H]2[C@@H](CC[C@H]2NC(=O)c2cc(Cl)cc(Cl)c2)C1	169354538	CQYPPZZPYNNPJM-MORSLUCNSA-N	383.363	4.870	0	1	GJAF	
Cc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1	261085393	CMSZDNPBHRODCF-UHFFFAOYSA-N	380.444	4.756	0	1	GJAF	
COc1ccc(C=O)c2cc(-c3nc4c(C)cc(Br)cc4[nH]3)oc12	586902670	BIMUPCOFBPTFKR-UHFFFAOYSA-N	385.217	4.868	0	1	GJAF	
FC(F)(F)c1ccc2ncc(-c3nc4c(Br)ccnc4[nH]3)cc2c1	587111317	DOVDAYJRPYNSOZ-UHFFFAOYSA-N	393.166	4.954	0	1	GJAF	
Nc1ccc(F)c(Cc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1	587141590	VYAXDQCVVJOERO-UHFFFAOYSA-N	388.162	4.656	0	1	GJAF	
Fc1cc(C(F)(F)F)c2[nH]c(-c3ncc(Br)cc3F)nc2c1	587154913	GFPLZKWXSPQRGC-UHFFFAOYSA-N	378.098	4.684	0	1	GJAF	
CN(C)[C@H](c1ccc(F)cc1)c1nc2cc(Cl)cc(Br)c2[nH]1	587162247	AHQUOHUDGPFKHH-OAHLLOKOSA-N	382.664	4.769	0	1	GJAF	
CC[C@H](C)n1ncc(I)c1-c1nc2c(C)ccc(C)c2[nH]1	587181435	QROHGZOIZNYCEP-NSHDSACASA-N	394.260	4.619	0	1	GJAF	
Cc1c(F)ccc2nc(-c3cc(I)ccc3Cl)[nH]c12	587183014	QJHODTPVZCHQOM-UHFFFAOYSA-N	386.595	4.935	0	1	GJAF	
Cc1ccc(S(=O)(=O)CCCC(=O)c2coc3ccc(Cl)cc23)cc1	587279412	SBKYCNDNZQAKFF-UHFFFAOYSA-N	376.861	4.831	0	1	GJAF	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587349450	FWNNCGHLQWWYSU-PLWWPAAYSA-N	394.442	4.654	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C(=O)c3cccc(Cl)c3)cn1C)O2	587377853	KPXGTVATYIQLEA-HXUWFJFHSA-N	394.858	4.507	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CC2=O)[C@H]2CC[C@H]1CN(Cc1ccccc1)C2	587479137	BUOWAOJDEASVHL-OALUTQOASA-N	391.511	4.591	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc3cc(OC)ccc3nc1OC)CC2=O	587492075	WMFVILZUYCXHRB-NRFANRHFSA-N	393.439	4.617	0	1	GJAF	
C[C@]1(c2ccc(N3CCCC3)nc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587510023	UEWXVORLCBPLRQ-HSZRJFAPSA-N	380.463	4.580	0	1	GJAF	
C[C@H]1CCN(Cc2ccccc2)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514277	MYWFIHCQVSZSMK-AVRWGWEMSA-N	375.512	4.811	0	1	GJAF	
CCc1ccccc1NC(=O)c1c(C)[nH]c2c1c(Br)cc1n[nH]cc12	587622781	GYODFCSMJNILPK-UHFFFAOYSA-N	397.276	4.930	0	1	GJAF	
CCO/C=C\[C@]1(C(F)(F)Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21	587706145	OXBVFKUDZLJPTJ-POMGKKLVSA-N	398.650	4.700	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nccc3ccccc23)N1	587774105	LKABDKQTFJNESM-MPBGBICISA-N	385.280	4.934	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CCOCc2ccccc2)N1	587797017	VABULYOSLHPZRN-ORAYPTAESA-N	378.285	4.770	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](C)Oc3ccccc32)N1	587851292	VIRGBZRYWQADTC-AVCJSFLBSA-N	376.269	4.537	0	1	GJAF	
CC/C(=C/c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccc(C)cc1	587967150	LMJUPMCXQPGPMM-LGMDPLHJSA-N	385.471	4.881	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1ccc3oc(C(C)=O)cc3c1)N(C)[C@H](C)C2	962643517	XLHQESKGQWRLHY-DMZKTXOQSA-N	379.456	4.618	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CCCC(=O)O)(c2cccc(F)c2F)N1	962956751	NLEHUOIMKYMAGV-FATZIPQQSA-N	398.453	4.869	0	1	GJAF	
CN(c1ccc([C@H]2NCCc3c(C(=O)O)cccc32)cc1)c1ccccc1F	963121909	MDMNSNGARKXMMU-JOCHJYFZSA-N	376.431	4.527	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@]2(CC(=O)c1ccc(C)s1)C(F)F	963270745	QYUWWEOYTJSHDH-SFHVURJKSA-N	385.863	4.598	0	1	GJAF	
COc1ccc(Nc2ncnc3c2[C@@H](c2ccccc2)c2c(n[nH]c2C)O3)cc1	1772582405	JMRSFCVRWLEMPG-SFHVURJKSA-N	385.427	4.546	0	1	GJAF	
NC(=S)c1cc(O)cc(-c2cn(CCCC(F)(F)F)c3cc(N)ccc23)c1	1857620660	ZOMURVVAJLCIII-UHFFFAOYSA-N	393.434	4.573	0	1	GJAF	
Cc1ccc2c(=O)n3c(nc2c1)[C@@H](CC(C)C)NC(=O)c1cc2ccccc2cc1-3	61921317	JSSVERHIVVLSIQ-OAQYLSRUSA-N	397.478	4.678	0	3	GJAF	
O=c1[nH]c(=S)[nH]c2c1[C@H](CCc1cccc(Cl)c1)O[C@H](C1CCCC1)C2	95567675	WIMLDUUEOZCDHR-IRXDYDNUSA-N	390.936	4.891	0	3	GJAF	
COc1ccc(CSc2nnc(-c3ccccc3Br)n2C)cc1	2523933	LKUALNBYAUHIDO-UHFFFAOYSA-N	390.306	4.546	0	1	GJAF	
COc1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1	13474022	JEKZQUJYJLAANC-UHFFFAOYSA-N	385.370	4.545	0	1	GJAF	
CC(C)(C)NC(=O)COc1ccc(C(=O)Nc2cccc(F)c2)c2ccccc12	28360872	NNAZXHWRYDVNNY-UHFFFAOYSA-N	394.446	4.525	0	1	GJAF	
CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(C)ccc32)cc1	28380951	GKSICVCQOHLSNK-UHFFFAOYSA-N	379.456	4.753	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	33820760	AWINBLVINXVKTE-DLKBGQMWSA-N	388.548	4.894	0	1	GJAF	biogenic
NC[C@@H]1CCCN1Cc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1	45167198	WNMQBALMSCQORM-SFHVURJKSA-N	388.540	4.882	0	1	GJAF	
O=C1[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](/C=C/c2ccccc2)N1C1CCCCC1	72178360	QMNOAIKCXPLTOQ-RKEDLRMNSA-N	398.510	4.743	0	1	GJAF	
CC(C)CN(C)C(=O)c1cnc(NC2CCCCC2)nc1-c1ccccc1F	82159863	OEHPHUMIRKWCRF-UHFFFAOYSA-N	384.499	4.755	0	1	GJAF	
O=C(CCN1CC[C@@]23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13)c1ccccc1	100895402	CCQXLGALTORBFA-JBRSBNLGSA-N	375.512	4.724	0	1	GJAF	
C[C@H](c1ccc(-c2c(O)cc(F)c3[nH]c(=O)c4sccc4c23)cc1)N(C)C	165338519	YPGAPZPIZRGLKH-LLVKDONJSA-N	382.460	4.877	0	1	GJAF	
C[C@@H]1CC[C@@H]2c3c([nH]c4ccccc34)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]2C1	263613890	ZTXBFFRIMLSCDV-BHRGUDDTSA-N	384.479	4.975	0	1	GJAF	
Cc1cc(-c2c[nH]c(=NCc3ccc(F)cc3)nc2-c2ccc(C)s2)on1	473135727	TXMRXNMBEDTPEG-UHFFFAOYSA-N	380.448	4.650	0	1	GJAF	
CCc1oc2ccccc2c1-c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1	586903262	HWKGSYZRIRLKEW-UHFFFAOYSA-N	397.500	4.569	0	1	GJAF	
COc1ccc2c(C)c(CCc3nc4ccc(F)c(C)c4[nH]3)c(=O)oc2c1C	586918865	RNMUHTNQDDFYHV-UHFFFAOYSA-N	380.419	4.527	0	1	GJAF	
Cc1ccc(C)c2[nH]c(C[C@@H]3CC(=O)Oc4cccc(Br)c43)nc12	587004112	QXIALZMVKVGUAX-GFCCVEGCSA-N	385.261	4.578	0	1	GJAF	
C[C@H](O)c1ncc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)s1	587022102	NORGUIACSCDYDG-YFKPBYRVSA-N	381.301	4.777	0	1	GJAF	
Cc1onc(-c2nc3nc(Cl)ccc3[nH]2)c1COc1ccccc1Cl	587063165	GMJDESOBYUXXAC-UHFFFAOYSA-N	375.215	4.807	0	1	GJAF	
COc1ccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1	587138618	OHTCWNDMBDQVKS-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
Cc1ccc2c(ccc3nc(-c4nnn(Cc5cccc(F)c5)c4Cl)[nH]c32)n1	587161743	QOHPHCXYGJLPIV-UHFFFAOYSA-N	392.825	4.519	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3cc(O)ccc3C2)[C@H]1c1ccc(F)cc1	587357539	UIWYQLQTDOYRIE-LADGPHEKSA-N	390.410	4.524	0	1	GJAF	
C[C@@]1(c2ccc(C=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587359048	ZKIQICKDJPLPBY-GMAHTHKFSA-N	376.383	4.618	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccc(Cl)cc1N)[C@@H](C2)C3=O	587419223	KFVUVIGHBQDNLS-MBSDFSHPSA-N	391.854	4.622	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc(F)ccc1-n1ccnc1)CC2=O	587465823	HDMXTGPZISNJIP-QFIPXVFZSA-N	380.419	4.550	0	1	GJAF	
O=C1C[C@@H](c2cc(F)c(O)c(Br)c2)Oc2c1ccc1c2CCCC1	587506135	MLPCPICPTNXQFI-KRWDZBQOSA-N	391.236	4.879	0	1	GJAF	
C[C@H](C[C@@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3)C(=O)O	587507316	VVRMQQAUKIFMKQ-FATZIPQQSA-N	382.431	4.676	0	1	GJAF	
C[C@]1(c2ccc(NC(=O)NC3CC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587510372	GMRYVKHMMRDQMB-XMMPIXPASA-N	390.483	4.730	0	1	GJAF	
O=C1C[C@@H](c2ccccc2OCCN2CCCC2)Oc2c1ccc1c2CCCC1	587513162	IDJAIEFSTQMECC-DEOSSOPVSA-N	391.511	4.747	0	1	GJAF	
C[C@H](C(=O)O)n1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587515321	KFOQDRYYFZLDGC-PEBXRYMYSA-N	389.451	4.872	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CC(c1ccc(F)cc1)C2	587571695	OQPXXVGQLMGMPK-NKTGRTDOSA-N	376.383	4.809	0	1	GJAF	
COc1c(C)cccc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587598120	AQXQLCMCQIBKSI-WMZHIEFXSA-N	376.408	4.586	0	1	GJAF	
Cc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(F)c1F	587720079	MLJPDYLDVAYRMO-XTZNXHDOSA-N	384.239	4.973	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](/C=C/N(C)c2ccccc2)N1	587753931	IIUCWBTZOGGTIX-IEIIEHMNSA-N	375.285	4.814	0	1	GJAF	
CC(C)c1nc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cs1	587850254	DGUTVMBWQZKICE-QGHHPUGFSA-N	383.330	4.966	0	1	GJAF	
Cc1nc(-c2cccs2)sc1COc1ccc2c(c1)OC[C@H]2CC(=O)O	653737600	ICXGWJSIFAYZHF-GFCCVEGCSA-N	387.482	4.710	0	1	GJAF	
CC(C)(C)C1CCC2(CC1)c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N21	962660202	GDGQKSNSPAUXKA-KGMOOGKZSA-N	380.532	4.765	0	1	GJAF	
Cc1ccc(C2CC3(C2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc23)cc1	962714527	PCAXLBNQIPSTIB-CCZUIPEJSA-N	393.380	4.525	0	1	GJAF	
CC(C)(C)c1ccc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962962986	IDELYAOHVRERSA-MAUKXSAKSA-N	379.834	4.604	0	1	GJAF	
Cc1cc(C(=O)N(C)c2ccccc2)n(Cc2csc(N3CCCCC3)n2)c1	1857619202	PMDKYDDUYCEWLU-UHFFFAOYSA-N	394.544	4.568	0	1	GJAF	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCCC5)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	2356308936	JYBLPRVSUYUPPM-MEYBVDQASA-N	385.592	4.878	0	1	GJAF	
COC(=O)C[C@]1(C)CC[C@]2(O1)C(C)=CC[C@@H]1[C@@](C)(COC(C)=O)CCC[C@]12C	2356677922	ZHMLBQAWLNATOT-IFPLKCGESA-N	392.536	4.583	0	1	GJAF	
COc1ccc(-c2nc(CN3CCCC[C@@H]3c3nccn3C)c(C)o2)c(C)c1C	59866696	BVTCELZGBMCJOG-HXUWFJFHSA-N	394.519	4.736	0	3	GJAF	
COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C(C)=O)oc12	602183	IURSWTQMXOIIAU-UHFFFAOYSA-N	379.199	4.598	0	1	GJAF	
CC(C)N(C(=O)COc1ccc(-c2ccc(C(=O)O)cc2Cl)cc1)C(C)C	840846	IZXGRVJGXXJNHL-UHFFFAOYSA-N	389.879	4.729	0	1	GJAF	
O=C1CN(C(=O)c2cccc(Cl)c2)[C@@H](c2ccccc2)c2cc(F)ccc2N1	2724735	SSIIBXGMQQYNBU-NRFANRHFSA-N	394.833	4.663	0	1	GJAF	
Cc1cc(N2CCCCC2)nc2ccc(NC(=O)c3cccc(N(C)C)c3)cc12	3649601	DFIALCSQKCZAHA-UHFFFAOYSA-N	388.515	4.852	0	1	GJAF	
O=C1c2ccsc2C[C@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1	12356230	GLTGLCASRVOFGP-CQSZACIVSA-N	384.476	4.653	0	1	GJAF	
COc1c(C(C)=O)c(O)c(OCc2ccc(C(F)(F)F)cc2)c2occc12	13682366	LDCOBKWLMGCJMJ-UHFFFAOYSA-N	380.318	4.947	0	1	GJAF	
C[C@@H](CN1CCOCC1)n1cc(C(=O)c2cccc3ccccc23)c2ccccc21	13742576	KBBXHAYJCWLNHP-IBGZPJMESA-N	398.506	4.919	0	1	GJAF	
CCN(C(N)=S)c1ccc(OCCn2c3ccccc3c3ccccc32)cc1	28818380	IFIOYECBIOAEHC-UHFFFAOYSA-N	389.524	4.943	0	1	GJAF	
Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NC(C)C	29038318	UIXCNKQZQFGSKI-UHFFFAOYSA-N	384.530	4.880	0	1	GJAF	
CC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(C)=O	29567004	FAWBLKSFJWSWAT-UHFFFAOYSA-N	391.467	4.608	0	1	GJAF	
O=C(N[C@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@@H]12)C(F)(F)F	34633707	JNJFNFCZHXIGJI-GUYCJALGSA-N	396.796	4.834	0	1	GJAF	
Fc1cc(Cl)ccc1CN1CCC[C@@H](NC2C3CC4CC(C3)CC2C4)C1	40394595	VZFYJYRCJBYCBF-FOQJIBBJSA-N	376.947	4.858	0	1	GJAF	
O=C(Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)[C@H]1CCCNC1	40949323	GNACYHGCUZDQSD-QFIPXVFZSA-N	386.495	4.871	0	1	GJAF	
CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2cccc(OC)c2)c1	43076153	UPMCSVWRMKPGAO-UHFFFAOYSA-N	379.504	4.867	0	1	GJAF	
COc1cc(-c2ccc(C=O)c(OCc3ccccc3)c2)cc(OC)c1OC	64574036	UBCOJBUKLOVVJJ-UHFFFAOYSA-N	378.424	4.771	0	1	GJAF	
C[C@H]1C=CCCO[C@]12C(=O)N(Cc1ccc(Br)cc1)c1ccccc12	66136654	INOILNRPOXSGAF-YCRPNKLZSA-N	398.300	4.804	0	1	GJAF	
COc1cc2c(cc1OC)C1=Cc3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4	95575207	XEAIEKKZGSYSJY-OAQYLSRUSA-N	378.424	4.582	0	1	GJAF	
COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2CCCc1ccccc1	100793286	XFTMPSNNVZPRHJ-ODAXIHTASA-N	381.491	4.568	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](C[C@@H](F)[C@]4(O)CC(=O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1	141041491	LXMXDKZVTUZBRS-JJTWKFQISA-N	383.507	4.750	0	1	GJAF	
O=C(N[C@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21)c1cc(Cl)cc(Cl)c1	169337757	KMRBABKRORIXAL-XPGWFJOJSA-N	389.326	4.634	0	1	GJAF	
Cc1ccccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1	204545895	SCAVRSDDRZCUBI-UHFFFAOYSA-N	388.423	4.951	0	1	GJAF	
CC(C)(NC(=O)c1cnc(C2CC2)c(-c2cccc(Cl)c2)n1)c1nccs1	207339494	CMFBFWKYLGMDNE-UHFFFAOYSA-N	398.919	4.796	0	1	GJAF	
COc1cc(-c2cc3cc(Br)cc(OC)c3o2)cc(OC)c1OC	299872023	ZSFNGVHVOZCQTO-UHFFFAOYSA-N	393.233	4.897	0	1	GJAF	
CCc1ccc(-c2nc3c(Br)cc(C(=O)OC)cc3[nH]2)cc1CC	586878444	DKDWNKWRFRXHAF-UHFFFAOYSA-N	387.277	4.904	0	1	GJAF	
CC[C@H]1OCCC[C@@H]1c1nc2c(Br)ccc(Br)c2[nH]1	586911567	LRQUINFIBWZDGM-GZMMTYOYSA-N	388.103	4.761	0	1	GJAF	
C[C@H]1CCO[C@H](c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)C1	586916920	IRFKFATTZCNLIY-CPCISQLKSA-N	379.176	4.712	0	1	GJAF	
CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2ccc(C(=N)N)cc2[nH]1	586981917	GCKWDLHNGWDZJW-HNNXBMFYSA-N	399.336	4.982	0	1	GJAF	
O=C1c2ccccc2-c2c(Cc3ccc4c(c3)CCO4)cnc3ccc(O)c1c23	586992266	TUGQEEJOLMWVNM-UHFFFAOYSA-N	379.415	4.678	0	1	GJAF	
COC(=O)c1ccc2nc(-c3nc(-c4ccc(C)cc4)sc3C)[nH]c2c1OC	587011740	CCUFSDSEARNKIK-UHFFFAOYSA-N	393.468	4.765	0	1	GJAF	
Fc1c(Br)cc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c1F	587015848	CQFQJQDCLPHKNR-VIFPVBQESA-N	386.221	4.579	0	1	GJAF	
Fc1c(Br)cc2nc(C[C@H]3OCCc4ccsc43)[nH]c2c1F	587036004	YLEOQIVSCWAGAP-SNVBAGLBSA-N	385.233	4.522	0	1	GJAF	
Fc1ccc(/C=C(/c2nc3c(S)nc(S)nc3[nH]2)c2cccs2)cc1	587162977	FCAGXXNNWKZCTN-DHZHZOJOSA-N	386.502	4.720	0	1	GJAF	
NC(=O)Nc1ccc(-c2nc3c(C(F)(F)F)c(Br)ccc3[nH]2)cc1	587243283	IJWQJNQTIREVSN-UHFFFAOYSA-N	399.170	4.502	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CN(C(c3ccccc3)c3ccccc3)[C@@H]1C)O2	587397275	ZEPNMSKNXFIATG-DWXRJYCRSA-N	398.506	4.775	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CC2=O)C[C@@H]2CC[C@@H](C1)N2Cc1ccccc1	587488582	QCJCZQJSTVCSJN-OALUTQOASA-N	391.511	4.876	0	1	GJAF	
C[C@@]1(C(=O)c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587548785	QOYLKALCXIZKDJ-PGRDOPGGSA-N	394.810	4.649	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C=COc1ccc(Cl)cc12	587551147	DTKIZFCAVUXUSJ-UGKGYDQZSA-N	392.794	4.809	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2cc(F)ccc2n1	587572896	XJIRZGDPSLSSDR-NFBKMPQASA-N	387.366	4.782	0	1	GJAF	
CC[C@]1(c2ccccc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587599822	HVMSFXRGFBZIIS-NZQKXSOJSA-N	376.408	4.668	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2Br)N1	587675607	ALHRKHYBAQPWND-FVMDXXJSSA-N	399.101	4.974	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(Br)CCC2)N1	587687260	YSTAJZSAMJELGF-BJOHPYRUSA-N	389.106	4.780	0	1	GJAF	
COc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1Cl	587692494	HGMWJFKOYXOYBU-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
COc1ccccc1C[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587806708	IKUYXYUECYWHDW-HXPMCKFVSA-N	378.285	4.589	0	1	GJAF	
COc1c(C)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C	587807329	MZUNXXPQBLVEON-KPZWWZAWSA-N	378.285	4.837	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1sccc1Cl	587863590	CSJICDDWCORWNS-UHFFFAOYSA-N	386.782	4.981	0	1	GJAF	
COc1ccc2c(c1)C[C@@H](c1nc3cc(F)cc(Br)c3[nH]1)CC2	587946059	IXMGPRJVEYRLEE-NSHDSACASA-N	375.241	4.746	0	1	GJAF	
CCCCC[C@@H](C(=O)OCC)[C@]1(C)c2cc(OC)ccc2CCN1C(C)C	962095261	YHMYZDMLTCHGDM-NZQKXSOJSA-N	375.553	4.937	0	1	GJAF	
COc1ccccc1-n1nc(O[C@H]2CC[C@@H](N)CC2)cc1-c1ccc(Cl)cc1	1772617628	DXHGSDDDNQXAEJ-HDICACEKSA-N	397.906	4.850	0	1	GJAF	
CC[C@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1c(F)cccc1Cl	777214	NSJMEFGQWKIDPR-FZMZJTMJSA-N	396.890	4.568	0	1	GJAF	
O[C@@]12CCCC[C@@H]1[C@@H](c1ccc3c(c1)OCO3)N(Cc1ccccc1Cl)CC2	13139797	DHAIHTADTTVAFV-SXSPYAJSSA-N	399.918	4.937	0	1	GJAF	
CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](COC(=O)C3CCC3)CN(C)[C@@H]1C2	13793962	LKOGFFQZOLUNGG-BSLALVQMSA-N	380.532	4.526	0	1	GJAF	
Fc1ccc([C@@H]2NCCO[C@@]23CC[C@@H](c2cccc(C(F)(F)F)c2)CO3)cc1	13817730	XPLBDFVPBOIMJN-LSTHTHJFSA-N	395.396	4.796	0	1	GJAF	
C[C@]12CC[C@H](S)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)C[C@H]3O[C@@]312	27524001	VWIJQDMTXOQTNS-PXMGSVGHSA-N	388.573	4.558	0	1	GJAF	
C[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccccc2)cc1	28820498	DWEAPADYEUHUCQ-QGZVFWFLSA-N	390.508	4.744	0	1	GJAF	
O=C(Nc1cccc(F)c1)c1cc2ccc(O)cc2o/c1=N\c1cccc(F)c1	73417753	KVKGQEJNCSMXBA-ROMGYVFFSA-N	392.361	4.901	0	1	GJAF	
COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cnccc1Cl	96926863	IVUJJROKDJKGFB-UHFFFAOYSA-N	379.803	4.804	0	1	GJAF	
NCCCCCCCN1CCN(CCCCCCCOc2ccccc2)CC1	103184508	VDWOCBPZRNSDBS-UHFFFAOYSA-N	389.628	4.543	0	1	GJAF	
Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2cnn[nH]2)cc1	169302789	HHAWHHVAIQFUCJ-UHFFFAOYSA-N	384.487	4.973	0	1	GJAF	
CC/C=C/C/C=C\C/C=C\C/C=C\C/C=C/CCCC(=O)OC[C@@H](O)CO	169364299	DFRRSBYSSXKROX-DQRAYDMDSA-N	376.537	4.805	0	1	GJAF	
Nc1cnc(-c2ccc(C3CCC3)c(Oc3ccc(C(=O)O)cc3)c2F)cn1	212159332	AJRYGTIOMYPDHV-UHFFFAOYSA-N	379.391	4.623	0	1	GJAF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1	586879494	RTADUVSXRAWGSS-UHFFFAOYSA-N	388.398	4.915	0	1	GJAF	
Cc1cccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c12	586961735	SPYSONFFWHGUJL-DBVUQKKJSA-N	395.528	4.566	0	1	GJAF	
Clc1ccccc1CCc1nc2ccc(I)cc2[nH]1	587058974	KGKXOZLJNAZJQQ-UHFFFAOYSA-N	382.632	4.606	0	1	GJAF	
CC(C)Oc1ccc2nc(C(C)(C)C(C)(C)NC(=O)OC(C)(C)C)[nH]c2c1	587200955	CFYGGWFUEKUGOS-UHFFFAOYSA-N	375.513	4.931	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)c1ccc(F)cc1)(c1ccc(F)cc1)O2	587384311	JPCRFCXMSYACIK-QHCPKHFHSA-N	393.389	4.599	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1cccs1)([C@@H]1O[C@H]1c1ccccc1)[C@@H](C2)C3=O	587449579	FVRTWRPBPDSGHO-SVCSISOJSA-N	390.460	4.540	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(Cc2ccccc2)C(C)(C)C1	587475149	JSABKZYARPAFDS-XMMPIXPASA-N	379.500	4.733	0	1	GJAF	
Cc1ccc(NC(=O)C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C	587511485	LFNDQZRRMQADND-DEOSSOPVSA-N	377.484	4.935	0	1	GJAF	
COc1cc(Cl)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587550511	WURUTRSCQCGCOL-WIYYLYMNSA-N	382.799	4.757	0	1	GJAF	
COc1ccc(C)cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587595273	QPTZDLFMMNXNOP-REWPJTCUSA-N	376.408	4.586	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2Br)N1	587675609	ALHRKHYBAQPWND-XXFAHNHDSA-N	399.101	4.974	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)co2)N1	587679870	FZFIKUKLDSFOQV-UOWDBTKRSA-N	389.062	4.567	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=COc3ccc(Cl)cc32)N1	587698937	OVFVGSBBIVTWEY-YPMLDQLKSA-N	394.671	4.926	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc(C(F)(F)F)cs2)N1	587717040	WRDCSOUQFDHGOS-QTTZVWFDSA-N	395.219	4.687	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3cc(F)ccc3[nH]2)N1	587729299	GUSOIBFROPHUFE-LZVRBXCZSA-N	377.232	4.832	0	1	GJAF	
COc1ccc2c(c1)CCC[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587806343	IAEVLUFIJIQHDN-YUNKPMOVSA-N	390.296	4.711	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc3ccsc3c2)N1	587854132	BNTWILRVLNPBFR-VVVCHXIZSA-N	377.282	4.822	0	1	GJAF	
COc1ccc2c(c1)[C@@](c1ccc3c(c1)CCO3)(C(F)(F)F)N(C(C)C)CC2	962090338	KSNBSVLUCRYLKI-NRFANRHFSA-N	391.433	4.703	0	1	GJAF	
Cc1ccc(-n2nnc([C@]3(C)NCCc4cc(-c5ccccc5)ccc43)c2C)cc1	962666572	KLMLQZAVZASTRW-AREMUKBSSA-N	394.522	4.960	0	1	GJAF	
Cc1c([C@@]2(c3ccccc3)NCCc3nc4ccccn4c32)oc2ccccc12	962992851	ZEDRLUWOVZMQGX-VWLOTQADSA-N	379.463	4.827	0	1	GJAF	
CN(c1ccc([C@@H]2NCCc3c(C(=O)O)cccc32)cc1)c1ccccc1F	963121912	MDMNSNGARKXMMU-QFIPXVFZSA-N	376.431	4.527	0	1	GJAF	
CC=C(C)C(=O)O[C@](C)(CCC(C)C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1	2356311555	BTSHVDOQHPROSU-NZQKXSOJSA-N	384.472	4.801	0	1	GJAF	
COc1ccc(OC(F)(F)F)cc1C[C@]1(C)C(=O)Nc2cccc(Cl)c21	61904200	RLLVMTPCSZCBHP-KRWDZBQOSA-N	385.769	4.700	0	3	GJAF	
CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@@]2(C)CCN(C)[C@@H]2N3C)cc1	14947355	NKJRRVBTMYRXRB-FYYLOGMGSA-N	379.504	4.790	0	1	GJAF	
O=C1[C@@H](c2ccc(Cl)c(Cl)c2)CCN1[C@H]1CCCC[C@@H]1N1CCCC1	26259589	WLGJLJFCVDZNBO-MNEFBYGVSA-N	381.347	4.716	0	1	GJAF	
COc1ccc(CCC(=O)N[C@H](CCN(C)C)c2ccc3ccccc3c2)cc1	28654048	OHTKSXCHAZGIBC-XMMPIXPASA-N	390.527	4.590	0	1	GJAF	
C[C@H](CO)NCCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	28821652	GCNZQXAUOWLVTI-CYBMUJFWSA-N	382.451	4.669	0	1	GJAF	
O=C(O)CC/C=C\C[C@H]1CO[C@H](c2ccccc2Cl)O[C@H]1c1cccnc1	36242392	QRGOVGVWZVSDMN-PDTOKXBJSA-N	387.863	4.949	0	1	GJAF	
CC[C@@H]1C(=O)c2c(cc(OCC(=O)O)c(Cl)c2Cl)[C@@H]1c1ccccc1	39220340	SBZVAXXLDXXRFQ-XHDPSFHLSA-N	379.239	4.811	0	1	GJAF	
O=c1[nH]c(=S)[nH]c(-c2cccc(F)c2)c1Cc1c(O)ccc2ccccc12	40379020	MVYHGFTZIAAQEE-UHFFFAOYSA-N	378.428	4.688	0	1	GJAF	
Nc1c(C(=O)Nc2nc3ccccc3s2)sc(=S)n1-c1ccccc1	64479741	DTKNDFXTXKBJKZ-UHFFFAOYSA-N	384.511	4.712	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	72105360	WUGFIKOTIPKZNA-ZAGJPDTDSA-N	389.580	4.967	0	1	GJAF	
CC(=O)c1ccc(-n2c(-c3ccccc3)cs/c2=N\C(=N)c2ccccn2)cc1	101588699	BYRWVLSDQDPERM-BJIXCTLSSA-N	398.491	4.730	0	1	GJAF	
CCN(CC)c1ccc2c(c1)Oc1ncn(C)c(=N)c1[C@H]2c1ccc(Cl)cc1	102820143	HFQWFHDJXVCCBZ-IBGZPJMESA-N	394.906	4.685	0	1	GJAF	
Nc1nc(Nc2ccccc2)nc2c1C[C@H](c1c(Cl)cccc1Cl)CN2	299827617	POBHMWLOTYQQNV-NSHDSACASA-N	386.286	4.861	0	1	GJAF	
O=C1C[C@H](Sc2ccc(Cl)cc2Cl)N1C(=O)NCc1ccccc1	299854692	AGSVEFFFZYUDLE-INIZCTEOSA-N	381.284	4.554	0	1	GJAF	
Cc1ccc2c(ccc3[nH]c(-c4sc5c(c4C)C(=O)N4CCC=C4N5)nc32)n1	587028963	CVWZKLPFVBPHDF-UHFFFAOYSA-N	387.468	4.569	0	1	GJAF	
COc1ccc(-c2nnc(-c3ccc4nc(C(F)(F)C(F)F)[nH]c4c3)o2)cc1	587088771	BSNYCRSMWUTEMZ-UHFFFAOYSA-N	392.312	4.645	0	1	GJAF	
COc1cc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2cc1F	587165902	FWOYXDTVBDMUED-UHFFFAOYSA-N	396.422	4.817	0	1	GJAF	
CCC[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340673	UGFUWSHCYLRPBT-GGAORHGYSA-N	377.415	4.981	0	1	GJAF	
Cc1ccc(Cn2nc(C)c([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c2Cl)cc1	587380951	YTMBDQFTWCMUCK-LJQANCHMSA-N	395.890	4.799	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2COc2cc(F)ccc21	587384391	LHWFOLWRCBESRL-QHCPKHFHSA-N	375.399	4.518	0	1	GJAF	
CCc1ccc(-c2nc3ncccn3c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587393968	OTPVAWOSSGHNNE-HXUWFJFHSA-N	398.466	4.556	0	1	GJAF	
CC[C@H]1CN=C(Nc2ccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2)S1	587415436	SEWLGVMOUWQEHL-AOMKIAJQSA-N	395.528	4.751	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc(F)ccc1-n1ccnc1)CC2=O	587465821	HDMXTGPZISNJIP-JOCHJYFZSA-N	380.419	4.550	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCSCC3)cc1)CC2=O	587500753	VHWXKSGTMVWTCX-OAQYLSRUSA-N	383.513	4.604	0	1	GJAF	
CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1F	587557188	MITXXINLLNZKFA-KNQAVFIVSA-N	380.371	4.633	0	1	GJAF	
CCCCCCN1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587584595	YZGJQRPCOBNSJE-NRFANRHFSA-N	395.499	4.769	0	1	GJAF	
COC(=O)C(=O)c1c(-c2cn(C)c3ccccc23)[nH]c2c(C)cc(Cl)cc12	587626884	JIJRDKFIVIUGLF-UHFFFAOYSA-N	380.831	4.644	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C(=O)O)c2Cl)N1	587693283	JEHPSUKKNJNQKS-PWJLMRLQSA-N	398.659	4.563	0	1	GJAF	
COc1ccc(C=O)cc1-c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	587788186	ZCYCWHCMJOKICR-UHFFFAOYSA-N	399.166	4.832	0	1	GJAF	
COc1ccc(CC[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587804839	CBTQQFSQYZKFSF-RNODOKPDSA-N	392.312	4.979	0	1	GJAF	
CCc1ccc(OC)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587808193	PMYXRLWKXQNHMD-MPBGBICISA-N	392.312	4.957	0	1	GJAF	
Ic1cnc2[nH]c(/C=C/c3cccc4ccccc34)nc2c1	587966760	DCYNVVNDOGSFIU-CMDGGOBGSA-N	397.219	4.886	0	1	GJAF	
CC(C)(C)c1ncc([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cn1	962634070	HDHRPQZSQGIVFE-UPVQGACJSA-N	398.554	4.610	0	1	GJAF	
COc1cc2c(cc1OC)[C@@](Cc1ccccc1C)(c1ccco1)N(C)[C@H](C)C2	962636445	SGALUSVGLTZVSF-CJAUYULYSA-N	391.511	4.968	0	1	GJAF	
Cc1ccc(CC[C@]2(C3CCCC3)NCCc3ccc(C(=O)N(C)C)cc32)cc1	962923562	IDAIULVGMFQEEF-AREMUKBSSA-N	390.571	4.861	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@](c3cc(Cl)cc(Cl)c3)(C3CC3)c3cccc1c32	963035205	WPRMDJRRGAJCDR-QKVFXAPYSA-N	387.310	4.700	0	1	GJAF	
CCN(CC)c1ccc2cc(C3=NN[C@@H](c4ccc(Cl)cc4)C3)c(=O)oc2c1	1857757760	LBAUFIWVXAHFKX-LJQANCHMSA-N	395.890	4.731	0	1	GJAF	
Nc1nc(N)c2c(n1)N[C@H](c1ccccc1)CC(/C=C/c1ccc(Cl)cc1)=N2	5801275	QIVBVPNBLXUDTK-YRYLYKBFSA-N	390.878	4.637	0	1	GJAF	
CCCCCCOc1c(Br)cc(CC(=O)O)cc1Br	13643202	VJKVJESSSPWLJY-UHFFFAOYSA-N	394.103	4.798	0	1	GJAF	in-vivo
Cc1cc(F)ccc1Nc1c(C(=O)C(C)C)cnc2c(OCCO)cccc12	26651572	OJBJPXFMOOFTHK-UHFFFAOYSA-N	382.435	4.636	0	1	GJAF	
CC[C@@H](C)N1C(=O)CS[C@@H]1c1cnccc1-c1ccc(Br)cc1	28819530	GBHZHCQFJBOUSB-KZULUSFZSA-N	391.334	4.884	0	1	GJAF	
O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccccc2Cl)O[C@H]1c1cccnc1	36242396	QRGOVGVWZVSDMN-NJAXOTTOSA-N	387.863	4.949	0	1	GJAF	
Cc1ccc(-c2c[nH]cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1	84690532	VMANFLQBPGTNHR-UHFFFAOYSA-N	384.439	4.611	0	1	GJAF	
CCCCCCOc1cc(C(=O)OC2C[C@H]3CC[C@H](C2)N3C)c2ccccc2n1	100643181	CKUTYLGHNWXIJF-QZTJIDSGSA-N	396.531	4.976	0	1	GJAF	
CCOc1ccc([C@H]2C3=C(O)CCCC3=Nc3nc(SC)nc(O)c32)cc1	100704542	LNTRTNVQGLNNGH-HNNXBMFYSA-N	383.473	4.517	0	1	GJAF	
Cc1cc(N2CCOCC2)ccc1Nc1ncc2ccn(C3CCCCC3)c2n1	103248448	CVJSDHYWXPUABU-UHFFFAOYSA-N	391.519	4.825	0	1	GJAF	
O[C@H](c1ccccc1)[C@H](c1ccccc1)N1CCN(c2ccccc2Cl)CC1	169334367	DXCJVDYXSFRAPR-BJKOFHAPSA-N	392.930	4.937	0	1	GJAF	
COc1ccc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccccc4)ncc23)cc1	261182281	WILSOWWWFFTDSY-CQSZACIVSA-N	387.443	4.516	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c2c1	586912512	FRVPQGZIKFARDS-UHFFFAOYSA-N	398.462	4.596	0	1	GJAF	
COc1ncc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1Cl	586986162	OGOPRLDOLLQXNR-UHFFFAOYSA-N	388.810	4.876	0	1	GJAF	
Fc1cc2[nH]c([C@@H]3CS[C@H](Cc4ccccc4)N3)nc2cc1C(F)(F)F	587043071	XVZRQDBXXOBETO-JKSUJKDBSA-N	381.398	4.667	0	1	GJAF	
CCN1C(=O)C[C@@H](c2nc3cc(OC)c(C)cc3[nH]2)[C@@H]1c1ccccc1Cl	587060684	COXFDWAAXZNYRN-VLIAUNLRSA-N	383.879	4.610	0	1	GJAF	
Fc1cc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)[nH]c2cc1F	587081032	KGMIRGUMOTWJMU-UHFFFAOYSA-N	381.773	4.871	0	1	GJAF	
CC(C)(C)c1cccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc12	587117205	AQSYIKDKUYGHBR-UHFFFAOYSA-N	389.381	4.779	0	1	GJAF	
Nc1ccc(/C=C/c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1	587252334	YFHKOGQOJYLVOQ-ZZXKWVIFSA-N	398.182	4.977	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1sc(Nc3ccccc3)nc1C)O2	587414273	SXPWOBSWHHUWTH-NRFANRHFSA-N	379.485	4.966	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cnn(-c4ccc5ccccc5c4)c1)[C@@H](C2)C3=O	587429904	BRIUVTQLXGTKNY-GBXCKJPGSA-N	382.419	4.523	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](CCCC(=O)O)(c1c(C)cc(C)cc1C)[C@@H](C2)C3=O	587447193	NEUQRLAGNMKTEW-MHECFPHRSA-N	394.467	4.518	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CC)(c1ccc(OC(=O)OC)cc1)CC2=O	587479208	LZQVUKISRVYKDX-JOCHJYFZSA-N	384.428	4.761	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCc1ccccc1)(CC(=O)OCC)CC2=O	587481386	LTVYQSLZYWDIHU-XMMPIXPASA-N	396.483	4.635	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(-c3ccccc3OC)no1)CC2=O	587487845	XKLGKCUFAKQGKW-FQEVSTJZSA-N	379.412	4.715	0	1	GJAF	
CC(=O)Nc1ccc2nc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc2c1	587511123	JCGFEBPENMHBIT-QHCPKHFHSA-N	386.451	4.779	0	1	GJAF	
CCc1sc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1C	587661291	NIPVYHLTBZFHNM-UHFFFAOYSA-N	392.455	4.823	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3cc(F)c(F)cc32)N1	587731035	JOLIWFKAWSNGEL-YYSFKGJASA-N	382.223	4.590	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3ccc(F)cc3C2)N1	587734885	SFMAMZSPICPPME-JEOXALJRSA-N	378.260	4.646	0	1	GJAF	
CCCn1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C2CC2)n1	587762159	DPPFBUYXSIMIMI-JEOXALJRSA-N	392.316	4.696	0	1	GJAF	
COc1ccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)c(OC)c1C	587787617	MZLRSYOSSUGGCF-UHFFFAOYSA-N	381.657	4.971	0	1	GJAF	
CC(=O)c1cccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587815170	KIAMIRUXLQXENH-JEOXALJRSA-N	376.269	4.589	0	1	GJAF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@H]2c1nc(Cc2ccccc2)[nH]c1Cl	963114351	STZYPPUSIDIQNC-UWJYYQICSA-N	381.882	4.903	0	1	GJAF	
CC1(C)O[C@@]2([C@@H]3C[C@H](Cc4ccc(=N)[nH]c4)CC4(CCCC4)C3)CC[C@H]1[C@@H](N)C2	2356297746	XVWWINMUFSVYHR-YKUDZUIHSA-N	397.607	4.688	0	1	GJAF	
COc1cc2c(c(OC)c1OC)-c1c(ccc(OC)c1OC)C[C@H](C)[C@@H](C)C2	2356407388	WMYDAFFJLZLKPE-KBPBESRZSA-N	386.488	4.767	0	1	GJAF	
CC(C)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@@H]4C(=CC=C12)C(=O)N[C@@H]4C[C@]3(C)O	2356623940	PJZFGPOCHXWXPJ-LYIAMYLRSA-N	381.560	4.703	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NCc1ccccc1N	4080481	XCTLIDIDBOFEOE-WOJBJXKFSA-N	385.533	4.661	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCCOC	4214590	IKIUCRRZYFSARG-MOPGFXCFSA-N	398.906	4.646	0	1	GJAF	
CC1CCN(CCCOc2ccc(-c3ccc(C(=O)NC(C)C)cc3)cc2)CC1	13488955	BTGUYDVXWMHSLL-UHFFFAOYSA-N	394.559	4.993	0	1	GJAF	
CC1(C)C[C@@H](NC(=O)NCc2ccccc2)c2cc(Br)ccc2O1	13608296	ZSFAFBUNKYKVAS-MRXNPFEDSA-N	389.293	4.551	0	1	GJAF	
COC(=O)C1=C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCc1ccoc1	15164794	DFZKVWMCSGKCMW-AWWSKVOZSA-N	388.504	4.706	0	1	GJAF	biogenic
O=C(O)C[C@H]1C(C(=O)O)=Cc2cc(OCc3c(Cl)cccc3Cl)ccc21	27872994	AAWHXQDKRBHVTN-CYBMUJFWSA-N	393.222	4.612	0	1	GJAF	
NCCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12	28825870	FTUYVKJNBBOQJR-UHFFFAOYSA-N	385.511	4.631	0	1	GJAF	
COc1ccc(-c2nc3c(C(=O)Nc4ccccc4F)cccc3[nH]2)cc1OC	71315828	CTPHNRKJBWATGM-UHFFFAOYSA-N	391.402	4.639	0	1	GJAF	
C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(NC2CCCC2)nc1-c1ccccc1F	82150389	DPJWUOUAKWHAIH-FOIQADDNSA-N	396.510	4.946	0	1	GJAF	
C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccccc2F)C1	82152113	QPZAFDGNHZSYNY-IYBDPMFKSA-N	396.510	4.755	0	1	GJAF	
CN1CCC(COCc2cc(Cl)cc(C(F)(F)F)n2)(c2ccccc2)CC1	95587705	JAMXUJZOSFCSDE-UHFFFAOYSA-N	398.856	4.934	0	1	GJAF	
O[C@@H](CN1[C@H]2CC[C@H]1CC(c1ccccc1)C2)c1cccc(Br)c1	100799538	OPZPEBWJFYVOEI-ACRUOGEOSA-N	386.333	4.893	0	1	GJAF	
Oc1nc(O)c(Cc2ncccc2Cl)c([C@H]2CC[C@@H](c3ccccc3)CC2)n1	254133002	RIWSMIONNFIVIX-IYBDPMFKSA-N	395.890	4.968	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)[C@@H](C(=O)C(F)(F)F)CC4)-c1ccccc1C2=O	586994306	XSWWPNIZCNQYPQ-HNNXBMFYSA-N	381.353	4.916	0	1	GJAF	
Clc1cc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2nc1Cl	587006134	IHMWMTRNHPSUCE-UHFFFAOYSA-N	382.048	4.947	0	1	GJAF	
CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1	587043719	UUJIJEPAOLOETL-LBPRGKRZSA-N	391.846	4.855	0	1	GJAF	
O=C1c2ccccc2-c2cc(Cn3ccc(C(F)(F)F)n3)nc3cccc1c23	587103613	LUGBLVIZXULTPQ-UHFFFAOYSA-N	379.341	4.710	0	1	GJAF	
CC(C)(C)c1ccc2nc([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2n1	587167209	IEHFZYLKLQHOQV-MRXNPFEDSA-N	381.455	4.764	0	1	GJAF	
O=C(N[C@H](c1ccccc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1ccccc1	587218722	KUFIQRCISGJCNR-QGZVFWFLSA-N	399.347	4.639	0	1	GJAF	
CN(C)c1ccccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331586	BBLLNVFVDWQWAR-VWNXMTODSA-N	391.442	4.872	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccn1-c1ccc(OC)c(Cl)c1)[C@@H](C2)C3=O	587417217	ASIZLZRYRYBXIC-OYHNWAKOSA-N	395.842	4.637	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](Cc1cccnc1)(c1ccc(Cl)cc1)[C@@H](C2)C3=O	587418376	APAOGYPYPRJCBQ-CVDCTZTESA-N	391.854	4.629	0	1	GJAF	
COc1cc2c3c(c1)OC1(CCC(O)(c4ccc(C(C)C)cc4)CC1)[C@@H](C2)C3=O	587451059	OFRSKACEAVKYBW-LXKSKSEUSA-N	392.495	4.767	0	1	GJAF	
CC(C)(C)c1ccc([C@@]2(C(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587528510	AMVNALLJLGXOCS-XMMPIXPASA-N	378.468	4.808	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCOc1ccc(Cl)cc12	587552885	SXVRFIMEVMHLGI-UGKGYDQZSA-N	394.810	4.685	0	1	GJAF	
O=C(CCCc1cccs1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587662169	WCOFWDALGMJDMS-UHFFFAOYSA-N	392.455	4.927	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3ccc(Cl)cc32)N1	587697097	LOJSQZAPNCBHLN-MGNBDDOMSA-N	380.688	4.966	0	1	GJAF	
COc1cc(C)c(CC[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1	587768121	CMQZEAALGIELND-SGTLLEGYSA-N	393.300	4.508	0	1	GJAF	
CC[C@]1(Cc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)CC(=O)c2ccccc2C1	587961743	TTYXJKNVZLHSFB-HXUWFJFHSA-N	384.382	4.652	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(c1ccncc1)c1ccc(C(=O)O)cc1	963229665	ORQIGAZGYOVSMJ-IQGLISFBSA-N	386.495	4.728	0	1	GJAF	
CCCCCOc1ccc(C=C[C@]23NC(=O)CN2c2ccccc2C3(C)C)cc1	2356661987	XTDFZWAMNOPUHV-VWLOTQADSA-N	390.527	4.893	0	1	GJAF	
CC1(C)[C@H]2CC[C@]1(C)c1c2c(C(=O)Nc2nccs2)nn1-c1ccccc1	630636	BNZSMYYIQWTHIH-LHSJRXKWSA-N	378.501	4.756	0	3	GJAF	aggregator
O=c1[nH]sc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1	13681984	OBQABQYFCKQGFL-UHFFFAOYSA-N	378.541	4.668	0	1	GJAF	
CC(C)CC(C/C=C1/CC[C@](CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C	13684059	SEXDAQXIGRTJGA-UNFWJRBGSA-N	396.568	4.669	0	1	GJAF	
O=C(O)c1ccc(CCNC(=O)c2ccccc2N2CCCCCCCC2)cc1	27559870	PHKKHMFZPCUMHN-UHFFFAOYSA-N	394.515	4.518	0	1	GJAF	
O=C1O[C@@H](O)C(c2cccc(-c3csc4ccccc34)c2)=C1Br	40975064	UZGZVNXCIAWWPU-QGZVFWFLSA-N	387.254	4.550	0	1	GJAF	
CNC(=O)c1cc(Oc2ccc3oc(Nc4ccccc4Cl)nc3c2)ccn1	71340249	NOGSYGYUFQNRTN-UHFFFAOYSA-N	394.818	4.772	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccc(F)cc2)n1	82141036	PNTBSNRYKVILJN-OWCLPIDISA-N	384.499	4.611	0	1	GJAF	
Cc1nc(-c2cnc(NCCc3ccccc3F)nc2-c2ccco2)oc1C	82166072	RXMVWKYLGOCVPJ-UHFFFAOYSA-N	378.407	4.802	0	1	GJAF	
CC[C@](O)(c1ccccc1)c1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)cc1	96168093	QJTORTDBRGFYRA-VWLOTQADSA-N	398.510	4.892	0	1	GJAF	
COc1ccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)cc1C	96284603	UPHNKBAVAUUPDS-INIZCTEOSA-N	395.466	4.808	0	1	GJAF	
COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2ccc(F)cc2)cc1	101038422	QXBQXYGCASROIC-NXIBNPIMSA-N	377.459	4.532	0	1	GJAF	
CC[C@@]1(c2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	138763525	FTHBZOYULCSOCU-IBGZPJMESA-N	379.239	4.544	0	1	GJAF	
CN(C)C(=O)c1ccccc1-c1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	144740532	AFSOXOVBEURNNA-JOCHJYFZSA-N	397.396	4.834	0	1	GJAF	
O=C1CCC2(CC1)CCN([C@H](c1ccc(Br)cc1)C1CC1)C(=O)O2	146281958	PNLPYMQZYRLMIP-KRWDZBQOSA-N	392.293	4.624	0	1	GJAF	
Nc1cnc(-c2ccc(-c3ccccc3Oc3cc(C4CC4)ncn3)cc2F)cn1	224798346	WUYOEYTXQWVLCP-UHFFFAOYSA-N	399.429	4.992	0	1	GJAF	
CCOC(=O)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1	299858811	UKOSJIAVBOOJJT-UHFFFAOYSA-N	393.409	4.600	0	1	GJAF	
CCCn1cnc2cc(-c3nc4c(Cl)ccnc4[nH]3)cc(Br)c21	587002770	DDPAUNFAAJGPAP-UHFFFAOYSA-N	390.672	4.801	0	1	GJAF	
Fc1cc2nc(-c3c(-n4cccc4)sc4c3CCC4)[nH]c2cc1-n1cccn1	587032031	FNQCEPNDHBMEIF-UHFFFAOYSA-N	389.459	4.896	0	1	GJAF	
C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cncc(Br)c2[nH]1	587068602	CWHGZWCFCBMDLV-SECBINFHSA-N	378.657	4.750	0	1	GJAF	
Oc1nc2cc3nc(-c4cc(C(F)(F)F)ccc4C(F)(F)F)[nH]c3cc2[nH]1	587095441	YYBRRAQLSBYVEB-UHFFFAOYSA-N	386.255	4.849	0	1	GJAF	
COC(=O)c1ccc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c2c1	587124341	VXVHBJBMYNZNGU-UHFFFAOYSA-N	396.390	4.682	0	1	GJAF	
COc1ccc(F)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587333597	KUKGNCCYTAXPEE-JTHBVZDNSA-N	396.389	4.953	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)c(F)c1)CC2=O	587465471	FABWTXHSARJOKQ-KRWDZBQOSA-N	379.225	4.953	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(N)cc1)(c1ccc(CC)o1)CC2=O	587473613	YSAFVRFPYYKARC-XMMPIXPASA-N	391.467	4.991	0	1	GJAF	
CN1CCC([C@@]2(c3ccccc3F)CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587504941	OVCULOODZCULQZ-RUZDIDTESA-N	393.502	4.907	0	1	GJAF	
C[C@@]1(c2ccc(N3CCCC3=O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587512537	DZDDVUFGGRBHTM-DEOSSOPVSA-N	375.468	4.573	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCC(F)F	587556432	OJNNEDCSAKGCIK-DENIHFKCSA-N	398.361	4.739	0	1	GJAF	
CC[C@@]1(c2cc(F)ccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587556527	JWRHYGZTRMJYDO-KNQAVFIVSA-N	382.362	4.938	0	1	GJAF	
C[C@]1(c2cc(-c3ccccc3)no2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587588589	UBSGBHXLJZWHRE-XUZZJYLKSA-N	399.402	4.924	0	1	GJAF	
C[C@H](Oc1ccccc1)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587597788	WIAAGFNBJJWNFI-RSDPBLMXSA-N	376.408	4.580	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(COc3ccc(Cl)cc3C2)N1	587693171	CVVYMXHDWJIKJQ-XTZNXHDOSA-N	396.687	4.606	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(F)c(F)c2F)N1	587720676	NTZUBZFJKFFPEJ-WNWIJWBNSA-N	388.202	4.803	0	1	GJAF	
CC(C)C[C@@]1(c2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587774363	MTBLZKLBILLEIF-YJYMSZOUSA-N	377.301	4.807	0	1	GJAF	
Brc1ccc2c(c1)[C@@H](c1cnc(-c3cccs3)nc1)NC1(CC1)C2	961329336	YSCJBGWDNNDLJF-QGZVFWFLSA-N	398.329	4.735	0	1	GJAF	
CO[C@](C)(C=CCC(C)=CCCc1ccoc1)CC[C@@H](O)[C@]1(C)CCC(=O)O1	2356379649	CWTSAFSRSIUJBV-MZYLBHOOSA-N	390.520	4.747	0	1	GJAF	
Cc1noc(C)c1CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@@H]1C	2663807	YIAGQNDSYSGBPC-UGSOOPFHSA-N	383.521	4.988	0	3	GJAF	
Cn1c(-c2ccc([S@](C)=O)cc2)nc(-c2ccc(F)cc2)c1-c1ccncc1	4617925	LFPRICXNGTVKHB-MUUNZHRXSA-N	391.471	4.693	0	1	GJAF	
CCN(CC)C(=O)c1ccc(N(c2ccccc2)C2C[C@@H]3CC[C@H](C2)N3)cc1	26190088	MYTSDSWMJSRDRF-DETIRCLXSA-N	377.532	4.590	0	1	GJAF	
Cc1ccc(CC2CCN(C[C@@H](O)COc3cccc4ccccc34)CC2)cc1	28770688	BYSPLGDSEANDCT-XMMPIXPASA-N	389.539	4.843	0	1	GJAF	
CCC(CC)(c1ccc(OC(=O)N(C)C)cc1)c1ccc(N(C)C(C)=O)cc1	28950160	RSZVUNURWRPURX-UHFFFAOYSA-N	382.504	4.836	0	1	GJAF	
COc1ccc2nc(N(C)[C@H]3CC[C@H](NCc4ccsc4)C3)cc(C)c2c1	28950876	LUKIVGNBRUTOEG-ROUUACIJSA-N	381.545	4.760	0	1	GJAF	
COP(=O)(OC)C(Cl)(Cc1ccc(Cl)cc1)P(=O)(OC)OC	29221967	CJTIPUAXZPHQRG-UHFFFAOYSA-N	391.124	4.747	0	1	GJAF	
COc1cc(N[C@@H](C)CCCNC(=O)NCC2CCCCC2)c2ncccc2c1	40860543	UHIVGMLBKLIHIX-KRWDZBQOSA-N	398.551	4.704	0	1	GJAF	
CC(C)Cc1ccc([C@@H](C)c2nnc3sc(-c4ccc(N)cc4)nn23)cc1	40952006	SAAVFUUIWIMXOG-CQSZACIVSA-N	377.517	4.785	0	1	GJAF	
COc1ccc2c(c1)[C@@H](C)N(c1nc(Cc3ccc(F)cc3)nc(C)c1C)CC2	64548808	ZZXNIZHTRGWYOO-QGZVFWFLSA-N	391.490	4.956	0	1	GJAF	
COc1cc(OC)cc(C2=CCCc3c2ccc(OC)c3Br)c1	84602723	BQMWKASZDSDMIS-UHFFFAOYSA-N	375.262	4.853	0	1	GJAF	
Cc1ccc(CCOCc2cccc(COCCc3ccc(C)cc3)[n+]2C)cc1	95582855	XQTBOAKOOMTWBR-UHFFFAOYSA-N	390.547	4.647	0	1	GJAF	
Brc1cc2nc(-c3occ4c3CCC4)[nH]c2cc1Br	586904871	CJFHYVPBWRSYNF-UHFFFAOYSA-N	382.055	4.837	0	1	GJAF	
Cc1cc(Br)ccc1-n1cccc1-c1nc2cc(CO)ccc2[nH]1	586981898	WISRKGFBSHSJJO-UHFFFAOYSA-N	382.261	4.584	0	1	GJAF	
Cc1cc2c(Br)ccc(-c3nc4cnc(C(F)(F)F)[nH]c-4n3)c2o1	587004689	YUOBVBSGGQOJAT-UHFFFAOYSA-N	397.154	4.807	0	1	GJAF	
COc1ccc(-c2nc3cc(Br)c(C)nc3[nH]2)c(C(F)(F)F)c1	587095568	LDSQSAFJBSFMMV-UHFFFAOYSA-N	386.171	4.723	0	1	GJAF	
CCOC(=O)[C@H](c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)C(F)(F)F	587103378	GOQCSLNWNBJUNZ-SFHVURJKSA-N	385.341	4.655	0	1	GJAF	
Fc1ccc(-c2cn3c(Cc4nc5cc(Cl)ncc5[nH]4)csc3n2)cc1	587166309	QKSYEKVSTPZJLQ-UHFFFAOYSA-N	383.839	4.717	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Br)c(C)cn1)CC2=O	587457282	GJZQNRGRMKQXPB-KRWDZBQOSA-N	376.250	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](CN(C(=O)OC(C)(C)C)C(C)(C)C)CC2=O	587469330	NGJOOSGXHDUSMV-AWEZNQCLSA-N	391.508	4.714	0	1	GJAF	
COC(=O)c1ccc2c([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c2c1	587528161	XPTLYAMARQMQMM-XMMPIXPASA-N	389.451	4.714	0	1	GJAF	
C=C1Nn2c(nc(C(C)C)c2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)S1	587537175	BNXUBDJMKMXDCW-QGZVFWFLSA-N	381.501	4.712	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2nc(Cl)ccc12	587552831	STDGLLYWZFWUQU-YLJYHZDGSA-N	392.798	4.625	0	1	GJAF	
C[C@]1(c2cccc3c2NCCC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587597466	UREHDZVHLHUJIL-GBXCKJPGSA-N	387.435	4.627	0	1	GJAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1cccc2ncccc12	587657416	WFSMTETZMISFDQ-UHFFFAOYSA-N	385.373	4.879	0	1	GJAF	
COc1cccc2[nH]cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c12	587804076	QYNIMMZWLWUNOK-APBUJDDRSA-N	389.268	4.702	0	1	GJAF	
CSC(=C[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21)SC	587846798	RXGWLXILFMTDIN-BJOHPYRUSA-N	376.360	4.905	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc(F)cc(Br)c2[nH]1	587932206	VPSVQXROJNZXND-XIKOKIGWSA-N	375.241	4.918	0	1	GJAF	
Oc1ccc(OCc2ccccc2)n1CC1CCN(Cc2ccc(F)cc2)CC1	587945656	HFIGLMUPTBIGPE-UHFFFAOYSA-N	394.490	4.824	0	1	GJAF	
COc1cc2c(cc1OC)[C@@](C)(Cc1ccc(F)cc1Cl)N(C)[C@H](C)C2	962637435	WWLCCXHMJXFRKH-LRTDBIEQSA-N	377.887	4.831	0	1	GJAF	
C[C@@]1(c2ccnc(Cl)c2F)c2cccc(F)c2CCN1[C@@H]1CCSC1	962709467	OCSZFPJSQXYVHG-BLVKFPJESA-N	380.891	4.640	0	1	GJAF	
CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2cc3sc(C)nc3cc2Cl)nc1	1857756789	YPEVGBRYJCOHDW-ZWNMCFTASA-N	387.892	4.983	0	1	GJAF	
COc1ccc([C@H](CC(=O)c2cccs2)C(=O)c2ccc3c(c2)OCO3)cc1	6411432	PGAPSTGWAGXOEO-KRWDZBQOSA-N	394.448	4.725	0	1	GJAF	
CCCCn1c(Sc2nc3c(Cl)cccc3s2)nc2c(N)ncnc21	14974457	ZEWMCNOQQIXTLJ-UHFFFAOYSA-N	390.925	4.623	0	1	GJAF	
CC1(C)CCC[C@]2(C)[C@@H]3C[C@H](O)[C@]4(C)[C@@H](CO)C(CO)=CC[C@@H]4[C@]3(C)CC[C@H]12	29558372	SEUIOGOFKGESPD-HOXAGEESSA-N	390.608	4.553	0	1	GJAF	
CC(=O)NCC[C@H]1CCc2ccc3nc(CCCCc4ccccc4)oc3c21	43178899	VVTHTJLGCNKYSI-HXUWFJFHSA-N	376.500	4.949	0	1	GJAF	
CN1C/C=C/CCOc2cc(F)cc(c2)-c2ccnc(n2)Nc2cccc(c2)C1	82156684	MDPQZSCXKLJMQD-NSCUHMNNSA-N	390.462	4.797	0	1	GJAF	
COc1cc([C@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H](C)[C@@H]2C)ccc1O	86043464	XEDYWOVSWKYCOS-WVGOSAFVSA-N	388.460	4.511	0	1	GJAF	in-man
CCCNc1nc2ccc3nc(NC(=O)c4cccc(OC)c4)sc3c2s1	96929299	XBYBRJXIJWDAIL-UHFFFAOYSA-N	398.513	4.989	0	1	GJAF	
C[C@@H]1C[C@H]2[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O	141025631	ABMOMJMLHBABHA-OJKNUVKQSA-N	381.560	4.839	0	1	GJAF	
CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CN=C4C=C(O)[C@@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@]12C	169370357	QSCGAVYHYGPGTM-RNMMERDJSA-N	384.564	4.512	0	1	GJAF	
COC(=O)c1ccc2c(c1)C[C@@]1(O2)[C@@H](C)CC[C@@H](OC(=O)CC(C)C)C1(C)C	224301981	KWSVMEHTFOXRLY-FCORRRHLSA-N	388.504	4.561	0	1	GJAF	
O=C(c1ccc(Cl)cc1)[C@@H](CSc1ncc[nH]1)n1cnc2ccccc21	473097107	CYMGMJLBFPRKDB-QGZVFWFLSA-N	382.876	4.629	0	1	GJAF	
COc1ccc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1	586960959	REYDBGAEMWAAOF-MHZLTWQESA-N	376.481	4.610	0	1	GJAF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccc(F)c(Br)c2[nH]1	586964246	VVVRZNQROOQWCN-JTQLQIEISA-N	397.273	4.512	0	1	GJAF	
CCc1nc2c(s1)-c1nc3ccc(O)c4c3c(c1CC2)-c1ccccc1C4=O	586994308	XVMBVIGSVMREJQ-UHFFFAOYSA-N	384.460	4.936	0	1	GJAF	
CCCn1cnc2cc(-c3nc4cc(Cl)cnc4[nH]3)cc(Br)c21	587002813	DPMCARHUOXKMOM-UHFFFAOYSA-N	390.672	4.801	0	1	GJAF	
Oc1nc(O)c2nc(-c3cc(-c4cccc5ccccc45)ccc3Cl)[nH]c2n1	587052102	YVFDBUNAFMMBOB-UHFFFAOYSA-N	388.814	4.905	0	1	GJAF	
N=c1[nH]ccc2nc(/C=C\c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c12	587070375	IBWWITNUQQRKNW-TWGQIWQCSA-N	376.847	4.773	0	1	GJAF	
COc1ccc(-c2nnc(-c3ccc4nc([C@H](C(C)C)N(C)C)[nH]c4c3)o2)cc1	587198785	PFIGUVUCUKRSFP-IBGZPJMESA-N	391.475	4.547	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](c1nc2cc(C(F)(F)F)ncc2[nH]1)C1CCCC1	587226052	OIHZOYGXBVVEEE-CQSZACIVSA-N	384.402	4.733	0	1	GJAF	
N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2ccc3ncccc3c2[nH]1	587259087	XDOMGFHLPBQSPQ-IBGZPJMESA-N	395.466	4.683	0	1	GJAF	
Cc1ccc(Cn2c([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)nc3ccccc32)cc1	587388732	AGGZMTKXEDBRBP-QHCPKHFHSA-N	397.478	4.990	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1nc(Cl)ccc1Br)CC2=O	587459000	VQNHWZIMPGMHLC-AWEZNQCLSA-N	396.668	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(F)cc1)(c1cccnc1)CC2=O	587469163	XHDIMQNRBWDWFH-HSZRJFAPSA-N	377.415	4.788	0	1	GJAF	
CCCCN=c1[nH]c(C)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)s1	587534957	GQDGSHMLAOPGSZ-JOCHJYFZSA-N	384.545	4.845	0	1	GJAF	
COC(=O)c1[nH]c2c(C)cc(Cl)cc2c1C(=O)c1ccc(OC(F)F)cc1	587624333	GUXOGDOYEPJSAA-UHFFFAOYSA-N	393.773	4.749	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(O)cc2Cl)N1	587691227	AALMUWZMXCITHJ-XYZCENFISA-N	384.676	4.745	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OC(F)F)N1	587720584	TWEQBIHDGLMIQD-FVMDXXJSSA-N	386.211	4.813	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(F)c(F)c2F)N1	587720670	NTZUBZFJKFFPEJ-QPFGOUBPSA-N	388.202	4.803	0	1	GJAF	
CCN(CC)[C@@H]1CCCC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587757320	UKQBZFAOKHSTJO-ZNOIYHFQSA-N	383.349	4.602	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587758611	QZEMEKMRFSSHDT-JEOXALJRSA-N	394.332	4.780	0	1	GJAF	
CCC[C@@]1(c2ncccc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587772105	NMJOUQCZHRMDKN-ORAYPTAESA-N	377.301	4.870	0	1	GJAF	
CCOc1ccc(C)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587799710	CBLKPQPNBJCQMD-BLVKFPJESA-N	378.285	4.919	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(COCc2ccccc2)N1	587801807	NPJWGJFFDQGURC-ORAYPTAESA-N	378.285	4.554	0	1	GJAF	
COc1ccc(CC[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587805431	FANKZMTZLMYHMV-BLVKFPJESA-N	378.285	4.805	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(/C=C/c2ccccc2O)N1	587832642	KHIHDTOFAXOFTN-CNOUQFITSA-N	376.269	4.757	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(S)[nH]c3ccccc23)N1	587845702	RWDQAGBIMSRPBL-VVVCHXIZSA-N	391.309	4.982	0	1	GJAF	
O=C(O)c1ccc(C2CCN(c3cc(OC(F)(F)F)ccc3F)CC2)cc1	1772599476	FVEGBGXNQWDPFY-UHFFFAOYSA-N	383.341	4.807	0	1	GJAF	
CN(C)C1CCN(Cc2c(CC3CCCCC3)[nH]c3ccnc(Cl)c23)CC1	1772652449	QLHCLNBIXHZTMA-UHFFFAOYSA-N	388.987	4.865	0	1	GJAF	
O=C1c2ccc(Cl)cc2C[C@@H]1CCN1CCN(c2ccc(Cl)cc2)CC1	1857563300	JYZIJKQXWHYNRU-HNNXBMFYSA-N	389.326	4.561	0	1	GJAF	
CC=C1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC3CCCC3)cc12	1857594587	SWQLYYXPDDQWMR-YRUKQIKQSA-N	378.516	4.630	0	1	GJAF	
O[C@H](c1cccc(CN2CCCCC2)c1)c1nc(-c2ccccc2Cl)c[nH]1	61927383	VRDGPYGSLHTJNH-OAQYLSRUSA-N	381.907	4.798	0	3	GJAF	
O[C@H](c1ccc(F)c(Cl)c1)c1nnc(Nc2ccc(F)c(Cl)c2)s1	205220192	AAMIXPGXZARJKG-CYBMUJFWSA-N	388.226	4.948	0	3	GJAF	
CCOc1ccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)NC(C)C)cc1	774318	ZNMQBBCDSGXHHF-UHFFFAOYSA-N	380.444	4.554	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NC[C@H](O)CC	4212334	IYLMKVJIZRRUOL-FCEUIQTBSA-N	388.552	4.711	0	1	GJAF	
CCN(CC)C(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1	9433490	IYGZISPDPMJSJW-RTWAWAEBSA-N	396.556	4.840	0	1	GJAF	
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@@]34CCO4)[C@@H]21	12655433	QICBLZXMSFTNCM-FQULXSMESA-N	388.573	4.936	0	1	GJAF	biogenic
COc1ccc(C2=NN(C3CCCCCCC3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OC	26504653	AASKIWUYRYLTIE-WOJBJXKFSA-N	396.531	4.945	0	1	GJAF	
COc1ccc(COc2ccc(-c3cc(/C=C4\CN5CC[C@@H]4C5)on3)cc2)cc1	26669172	MARULEJWKPYSRB-FUNKKEAFSA-N	388.467	4.648	0	1	GJAF	
CCOc1cc(-c2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)ccc1OC	27187771	VRMKWRXQAHFRAC-UHFFFAOYSA-N	380.469	4.769	0	1	GJAF	
O=C(O)[C@@H]1CCCN1CCOc1ccc(Cl)cc1Sc1cccc(F)c1	36143380	STKOJTYHIUKMDH-INIZCTEOSA-N	395.883	4.558	0	1	GJAF	
O=C(Nc1ccc(OCc2ccccc2)cc1)[C@H](O)C12CC3CC(CC(C3)C1)C2	40395510	HHQAGZDQYWTILZ-SBTPEUDISA-N	391.511	4.781	0	1	GJAF	
CC1(C)CN(Cc2ccc(Oc3ccc(C(N)=O)cn3)cc2)[C@H]1c1ccccc1	73165480	SANDEZFLUQQASO-QFIPXVFZSA-N	387.483	4.556	0	1	GJAF	
CN(C)C(=O)Oc1ccc(OCCCOc2ccc(C(F)(F)F)cc2)cc1	103205131	DTUWNXPAQCJJGN-UHFFFAOYSA-N	383.366	4.614	0	1	GJAF	
COc1cccc(CN2CCCN(Cc3ccccc3F)[C@@H]2c2ccncc2)c1	103279704	LSWOALFECSLQDV-XMMPIXPASA-N	391.490	4.636	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@@H](c2ccco2)[C@@H]1C(=O)Nc1ccc(C(F)(F)F)cc1	169724288	RCUADYZTTCAPPL-CVEARBPZSA-N	388.349	4.514	0	1	GJAF	
Cc1cc(N[C@H](CC(C)C)C(=O)Nc2ccccc2)nc(Nc2ccccc2)n1	206774373	XTJMMKZUNYGGBZ-HXUWFJFHSA-N	389.503	4.994	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@@H](c1ncccc1O)CC3	586987792	GITLUIJBZOVTCM-ZDUSSCGKSA-N	394.430	4.525	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cnc(-c2nc3c(Br)cccc3[nH]2)s1	587022890	CYRKJOLELDZJTG-UHFFFAOYSA-N	395.282	4.796	0	1	GJAF	
N=c1cc2nc(/C=C\c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2c[nH]1	587069020	CMCZLARTEYDKHG-TWGQIWQCSA-N	376.847	4.773	0	1	GJAF	
C[C@H](c1nc2c(Cl)ccnc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128657	DGTCVFCGHQIUQB-SCSAIBSYSA-N	382.148	4.946	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccccc1-c1ccc(C(=O)O)cc1)O2	587406074	FEYWZXHWOUDLGX-DEOSSOPVSA-N	387.435	4.823	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(F)ccc1Br)CC2=O	587467307	QNQVYQYOORYHBA-KRWDZBQOSA-N	379.225	4.953	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(Cl)nc(SC)nc1Cl)CC2=O	587494406	XAVYHRTVRXPKRU-LBPRGKRZSA-N	399.299	4.870	0	1	GJAF	
CCOC(=O)C[C@@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587508556	ZFTLRAAAMIPDEF-HSZRJFAPSA-N	382.431	4.518	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(COc3ccc(Cl)cc3C2)N1	587693016	CVVYMXHDWJIKJQ-MGNBDDOMSA-N	396.687	4.606	0	1	GJAF	
COc1cc(Cl)ccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587696622	LPIDUEDUAJWAFY-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(Cc3ccc(Cl)cc3C2)N1	587703412	YHSXGOCZIUQFTO-YPMLDQLKSA-N	380.688	4.770	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCOc3ccc(F)cc32)N1	587727793	DLBFCCXSQNRGKT-NSPYISDASA-N	394.259	4.678	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@@H]2[C@@H]2CCOC2)N1	587837032	YUGRZZGQBQBWGD-QEPJRFBGSA-N	382.317	4.544	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncc(C(C)(C)C)s2)N1	587852349	FSSSJDJFMGKHFS-VFZGTOFNSA-N	383.330	4.966	0	1	GJAF	
CC/C(=C\c1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1)C(=O)O	653801625	QFUSIVOUNAGAFE-GXDHUFHOSA-N	377.362	4.513	0	1	GJAF	
C[C@H](c1cccc(Cl)c1)[C@@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962957774	CNKXESCHGOFQFA-POLROWPPSA-N	386.225	4.715	0	1	GJAF	
Cn1nc([C@@H]2c3ccsc3CCN2Cc2cccnc2)c2c(Cl)cccc21	962989602	AEVDJAPTZNLKFY-NRFANRHFSA-N	394.931	4.831	0	1	GJAF	
CC1(C)CCC[C@]2(C)C3=C(COC3=O)C[C@H](OC(=O)C=Cc3ccccc3)[C@@H]12	2356433313	GYIRVKUSWUIOGZ-NSXLHWASSA-N	380.484	4.701	0	1	GJAF	
CO[C@@H]1C=C(C)[C@H]2[C@H]([C@@H]1C(C)C)[C@@H]1O[C@@H]2CC(C)=CCC[C@]1(C)OC(C)=O	2356795276	LTOVPIACWQZNTG-FNGVLVINSA-N	376.537	4.685	0	1	GJAF	
CN1CCCC[C@H]1Cn1nc(C(=O)c2cccc3ccccc23)c2ccccc21	13672842	CGTYEZMRPYOVPE-IBGZPJMESA-N	383.495	4.905	0	1	GJAF	
CN(C)C(=O)Cc1cn(-c2ccc(F)cc2)nc1-c1ccc(Cl)c(Cl)c1	26577952	MMZDNNGBJIFNIA-UHFFFAOYSA-N	392.261	4.616	0	1	GJAF	
COC(=O)[C@H]1CCCN(CCCCOc2ccccc2/C=C/c2ccccc2)C1	27723152	RCDSKHYMORJNIV-TVXVBNPNSA-N	393.527	4.901	0	1	GJAF	
Clc1ccc([C@@H]2CO[C@](Cn3ccnc3)(c3ccccc3)O2)c(Cl)c1	28770458	UJOWQOKNROYLEP-OALUTQOASA-N	375.255	4.831	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O	33954445	VGRCPALIWBYEPM-RAVFBPBCSA-N	384.516	4.702	0	1	GJAF	
S=c1[nH]c2ccc(CCCN3CCN(c4ccc(Cl)cc4)CC3)cc2[nH]1	36424537	VMOGNRMSGFMLFQ-UHFFFAOYSA-N	386.952	4.634	0	1	GJAF	
COc1ccccc1-c1ccc(NC(=O)NCCCCN2CCCCC2)cc1	49053222	HSWHSJUFDDMBTI-UHFFFAOYSA-N	381.520	4.750	0	1	GJAF	
O=C(c1ccncc1)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccc(O)cc1	64479725	FVFOJWOISVFOIP-FQEVSTJZSA-N	383.407	4.525	0	1	GJAF	
CCCN1CCc2c([nH]c3ccc(CC)cc23)[C@H]1c1ccc2c(c1)OCCO2	71295462	MOXQBEDVFPVIOI-XMMPIXPASA-N	376.500	4.859	0	1	GJAF	
CCCCc1nc(Cl)c([C@H]2CC(c3ccc(Cl)s3)=NN2C(C)=O)n1C	72112442	GUJRFAGFPPGYLN-GFCCVEGCSA-N	399.347	4.829	0	1	GJAF	
COc1ccc([C@H]2O[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H](C)[C@H]2C)cc1OC	86043455	AGYZMBXYRZJNNA-NXKKQUBOSA-N	388.460	4.511	0	1	GJAF	in-man
Cc1ccc([S@](=O)(=NC(=O)Nc2ccc(Cl)cc2)NCC(C)C)cc1	102788088	YICDKFNKEUYUKI-RUZDIDTESA-N	379.913	4.868	0	1	GJAF	
O=C(c1ccc2[nH]cnc2c1)N1CCC[C@@H]2c3cc(-c4ccoc4)ccc3C[C@@H]21	117629836	PYOOVVXMJBQBPO-XXBNENTESA-N	383.451	4.767	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(C4CCCC4)n3)C2)cc1	169709309	XNLDLTSYNOQJMJ-HTAPYJJXSA-N	393.531	4.594	0	1	GJAF	
CC[C@H](C)C(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1	200377668	TYRNFFVYVNRRJK-LBPRGKRZSA-N	375.266	4.686	0	1	GJAF	
Cc1cc2cc(-c3nc4ccc(C(=O)O)cc4nc3N3CCC[C@@H]3C)ccc2[nH]1	205434181	CQGCVTTTZQCQSM-AWEZNQCLSA-N	386.455	4.773	0	1	GJAF	
O=C(O)c1ccc(Oc2cc(Cl)cc3sc(N4CC=CCC4)nc23)o1	208136465	ZSNPDRQXKFDJIF-UHFFFAOYSA-N	376.821	4.800	0	1	GJAF	
OC[C@@H]1O[C@@H](c2ccc3c(c2)OCO3)C=C[C@H]1Oc1ccc(C2CCCC2)cc1	299813303	KNTJBFBRXBXFAK-BKULYWANSA-N	394.467	4.509	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1	586883840	LYIBOYCYSPNQNR-JVYXKOHPSA-N	389.293	4.580	0	1	GJAF	
O=C1CCc2cc3[nH]c(-c4ccc(COc5ccccc5Cl)o4)nc3cc2N1	587064253	GMVOLRCSVMUSAC-UHFFFAOYSA-N	393.830	4.940	0	1	GJAF	
COC(=O)c1ccnc2[nH]c(/C=C/c3ccc(SC(F)(F)F)cc3)nc12	587123149	BPUIINYFCYTPJD-QPJJXVBHSA-N	379.363	4.527	0	1	GJAF	
COc1cc(OC)c2[nH]c([C@@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)nc2c1	587192446	UDHPFRUIOOIMPQ-LJQANCHMSA-N	397.475	4.536	0	1	GJAF	
COc1cc2nc(C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c2cc1Cl	587204493	KCMJWESMNYEFMP-OAHLLOKOSA-N	381.904	4.707	0	1	GJAF	
Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1	587239034	SSGNIMGNFXXYDY-NRFANRHFSA-N	386.459	4.896	0	1	GJAF	
Cc1nc(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1	587379535	YRBKTGPIZZDICG-NQIIRXRSSA-N	383.444	4.879	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(C)nn(-c3ccc(C)cc3)c1O)CC2=O	587474696	GTMJZWNSQDSIBQ-FQEVSTJZSA-N	392.455	4.559	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc3cc(C)cc(C)c3nc1O)CC2=O	587486178	ALWXXXABQBNLKH-HXUWFJFHSA-N	377.440	4.922	0	1	GJAF	
O=C1C[C@@H](c2c(Br)ccnc2F)Oc2c1ccc1c2CCCC1	587510958	ZMGMYZYIFVTTQF-HNNXBMFYSA-N	376.225	4.569	0	1	GJAF	
COc1ccccc1N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3	587513267	JABWCGSUKJXMAS-UHFFFAOYSA-N	377.484	4.578	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCc1ccc(Cl)cc1C2	587553277	VDOXZPGSPYAIOP-NZQKXSOJSA-N	392.838	4.935	0	1	GJAF	
COc1cc(C)c(C)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587596097	UOZIICQDDWAWMP-XUZZJYLKSA-N	390.435	4.895	0	1	GJAF	
CC(=O)[C@@]1(c2cccc(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587705616	ZAMODPZJOFDIJI-MGNBDDOMSA-N	396.687	4.608	0	1	GJAF	
COc1cccc2cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)[nH]c12	587807490	XIIWINARWGNHIZ-GIGQVBGESA-N	389.268	4.702	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3CCCC(=O)[C@]3(C)CC2)N1	587817775	MZYXFTBNGRUDTO-NXXCRTJYSA-N	392.312	4.797	0	1	GJAF	
COc1ccc([C@@H](c2ccccc2)c2nc3ccc(Br)nc3[nH]2)cc1	587933631	UANHSQNRSWGHDF-GOSISDBHSA-N	394.272	4.909	0	1	GJAF	
CC1=C[C@H](C)[C@H]([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)[C@H](C)C1	962707354	PQYTYXZXCXPBRT-FTXHVDJHSA-N	385.401	4.723	0	1	GJAF	
CN(C)Cc1csc([C@@]2(C)c3ccsc3CCN2Cc2cccnc2)c1	963002272	YYVLWPFSZGGEJB-OAQYLSRUSA-N	383.586	4.588	0	1	GJAF	
Cc1ccc([C@@]2(c3cccc(F)c3)c3c(F)cccc3C[C@@H]3CCCN32)nc1	963097951	OHDHQVCUUUWENL-RDPSFJRHSA-N	376.450	4.981	0	1	GJAF	
N[C@@H](Cc1ccc(Cl)cc1)c1csc(Nc2nccc(C(F)(F)F)n2)n1	61903384	RWZDMKVWQYUPHT-NSHDSACASA-N	399.829	4.591	0	3	GJAF	
CCCC[C@H](C(=O)N(C)c1cccc(OC)c1)[C@@H](O)c1ccc(Cl)cc1	203466788	RMCSENJTXZQYDD-PMACEKPBSA-N	375.896	4.851	0	3	GJAF	
COc1ccccc1C(=O)N[C@H]1CCCc2c1[nH]c1ccc(Br)cc21	36409305	IFNGLWDDAZIVQD-KRWDZBQOSA-N	399.288	4.746	0	1	GJAF	
Cc1ncc(NC(=O)c2cc(NC(=O)c3cccc(Cl)c3)ccc2C)s1	40393336	ZGFCBCUNFIJQBC-UHFFFAOYSA-N	385.876	4.918	0	1	GJAF	
Cc1sc2c(c1-c1ccccc1)CN(CCCn1cncc1C)C(=S)N2	45303166	NAZRETGWZNRGHW-UHFFFAOYSA-N	382.558	4.831	0	1	GJAF	
O=C(O)c1c(O)c(C2(c3cccs3)CC2)nc2c(C(F)(F)F)cccc12	58575423	IECOEXWJRKITTI-UHFFFAOYSA-N	379.359	4.799	0	1	GJAF	
COc1cc(C)c2c(-c3ccccc3)c(OC)cc(N[C@H](C)CCCN)c2n1	66102758	YIFJHAICZLFTFM-MRXNPFEDSA-N	379.504	4.767	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)NCC2CCCCC2)c(-c2ccccc2F)n1	82151310	XFQSREYVNLDRNB-HNNXBMFYSA-N	384.499	4.803	0	1	GJAF	
CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3F)nc2c1	84687519	STZWTQUFIPPPOA-UHFFFAOYSA-N	380.444	4.830	0	1	GJAF	
O=C1C(SCc2cccc(C(F)(F)F)c2)=C(O)CN1CCc1ccccc1	100603521	LRAWUUQSSMHAFH-UHFFFAOYSA-N	393.430	4.793	0	1	GJAF	
Fc1ccc(Nc2nc(NCc3ccco3)nc(Nc3ccccc3)n2)cc1	147456873	XVCVZGDQVDHDBW-UHFFFAOYSA-N	376.395	4.703	0	1	GJAF	
CC(C)c1nc(N2CCC(CCCNc3ccc4c(O)coc4c3)CC2)no1	169727988	KHHNCZITFPJLLE-UHFFFAOYSA-N	384.480	4.754	0	1	GJAF	
CC(C)(C)C1=NN(c2ccc(S(=O)(=O)O)cc2)[C@H](c2ccc(Cl)cc2)C1	203671515	NRRGDEWQYJLZBU-KRWDZBQOSA-N	392.908	4.940	0	1	GJAF	
CCCCCOc1cc2nc([C@H]3CC(=O)OC3(C)C)[nH]c2cc1Br	586905835	DNQKMAOGRURBGJ-LLVKDONJSA-N	395.297	4.704	0	1	GJAF	
COc1cc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2cc1C	586921420	HXTNMSVLVHRAPK-UHFFFAOYSA-N	392.480	4.521	0	1	GJAF	
Brc1ccc(NCCc2nc3cccc(Br)c3[nH]2)cc1	586996106	RPSNJFILFLYYAJ-UHFFFAOYSA-N	395.098	4.743	0	1	GJAF	
CCO[C@H](C)c1nc(C)c(-c2nc3ccc(Br)c(O)c3[nH]2)s1	587014579	NNWFAKXPFBHFNP-MRVPVSSYSA-N	382.283	4.560	0	1	GJAF	
O=C(CCCc1nc2cc(Br)c(F)cc2[nH]1)c1ccc(Cl)cn1	587083044	ZMUXBHHIZWTBFS-UHFFFAOYSA-N	396.647	4.719	0	1	GJAF	
Cc1csc([C@](O)(Cc2nc3cc(Cl)cc(Cl)c3[nH]2)C(F)(F)F)n1	587092860	BHLKCQYXFVGSMY-CYBMUJFWSA-N	396.221	4.627	0	1	GJAF	
Cc1cccnc1C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337775	MOIPAMXSCXUYCX-JTHBVZDNSA-N	377.415	4.595	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@](c2cccnc2)(C2CC2)[C@H]1c1ccc(F)cc1	587341777	XREHWGLGNIMQTP-JTHBVZDNSA-N	375.399	4.591	0	1	GJAF	
C[C@]1(c2nc3ccccc3o2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587347795	QBJVJBZHKBTYFE-REWPJTCUSA-N	389.382	4.947	0	1	GJAF	
CC1(C)[C@H]2CC[C@@]1(C)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C2=O	587348749	FDONRSRJAVGNCP-BFDANITOSA-N	394.442	4.654	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc3cc4c(cc3nc1Cl)CCC4)O2	587379516	IYSLSZPTWCSLON-HXUWFJFHSA-N	378.859	4.974	0	1	GJAF	
CC1(C)Cc2occ(C(=O)O)c2[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587531798	HJLVIOSWBCJLLK-HSZRJFAPSA-N	380.440	4.690	0	1	GJAF	
Cc1nn(C)cc1-c1[nH]c2ccc(F)c(Cl)c2c1C(=O)C(F)(F)Cl	587627938	GEHVLAZEPXPLSN-UHFFFAOYSA-N	376.165	4.684	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Br)co2)N1	587688934	ZMRUWHXHGIRACQ-UOWDBTKRSA-N	389.062	4.567	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3ccc(Cl)cc32)N1	587694598	HGLWDFGGXRSZMB-YPMLDQLKSA-N	396.687	4.802	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnn2C2CCCC2)N1	587758715	JBYNEOMZAIKJGY-ADLMAVQZSA-N	378.289	4.523	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc3c2NCCC3)N1	587798160	UKRHGLQBQHZOIP-YUNKPMOVSA-N	389.312	4.744	0	1	GJAF	
CSC(=C[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21)SC	587848505	WSUYHNAQOFRHIX-VFZGTOFNSA-N	376.360	4.905	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@@](C)(c3ccc(Oc4ccccc4)cc3)c3cccc1c32	963022625	HGAPVXAZBLQRTN-GKVSMKOHSA-N	384.479	4.796	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@@](CCc3ccccc3)(c3ccccc3)c3cccc1c32	963036667	UPOXXUYCZLCHTQ-IBVKSMDESA-N	382.507	4.616	0	1	GJAF	
C[C@@H]1C[C@H]2C[C@]3(C[C@H]2C1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc13	963192059	YGOCPHDLNWGAAX-BHDSNHFJSA-N	387.829	4.609	0	1	GJAF	
CN[C@H](COc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1ccccc1	13819691	UJQGZCZLGBZBNJ-DUIUGDAFSA-N	379.891	4.510	0	1	GJAF	
CCC(=O)[C@@H]1[C@@H](c2ccc3c(C(C)=O)c(OC)ccc3c2)C[C@@H]2CC[C@H]1N2C	29325075	CRYQFGVERCHAIU-CSNZXNIXSA-N	379.500	4.596	0	1	GJAF	
CCOP(=O)(OCC)C(Nc1ncccc1C)P(=O)(OCC)OCC	29547159	BHPWCKXAIGRABY-UHFFFAOYSA-N	394.345	4.618	0	1	GJAF	
COc1ccc(Oc2c(OC)cc(N[C@@H](C)CCCN)c3ncccc23)cc1	40464972	FPOJIMUQPLXLOD-HNNXBMFYSA-N	381.476	4.584	0	1	GJAF	
CC(C)(C)c1ccc(NC(=O)N[C@@H]2CCN(c3ccnc4ccccc34)C2)cc1	45302743	XCOZJLWWDMVIKB-LJQANCHMSA-N	388.515	4.933	0	1	GJAF	
CCN(CC)C[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12	45391425	UBNCYTVRBKDHDU-ZDUSSCGKSA-N	380.332	4.648	0	1	GJAF	
COc1ccc([C@H]2N(c3cc(OC)c(OC)c(OC)c3)C(=S)C2(C)C)cc1	66259806	ITVFSRVRPALVQB-LJQANCHMSA-N	387.501	4.636	0	1	GJAF	
CCc1cnc(-c2cnc(NC[C@@H]3CCCO3)nc2-c2cccc(C)c2)s1	82173200	RGODZPJOJVRIEF-INIZCTEOSA-N	380.517	4.729	0	1	GJAF	
Cc1cccc(C2=NN(C(=O)NC3CCCCC3)C[C@@H]2Cc2ccccc2)c1	95578315	VYMYVFYIWQAGTQ-NRFANRHFSA-N	375.516	4.916	0	1	GJAF	
CSc1nc(-c2ccnc(N[C@H]3CC[C@H](O)CC3)c2)c(-c2ccc(F)cc2)[nH]1	100079564	RIUIKECKXLBHOP-CALCHBBNSA-N	398.507	4.715	0	1	GJAF	
CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3)cc1	100855444	MYTSDSWMJSRDRF-JHDGKUDLSA-N	377.532	4.590	0	1	GJAF	
Cc1ccc(-c2cc(C(=O)NC3CC3)cc(N3C(=O)OC[C@H]3C(C)C)c2)c(F)c1	113542522	QAFMSMLCHQICCA-NRFANRHFSA-N	396.462	4.675	0	1	GJAF	
Cc1nn(Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(C)c1Cl	586986796	VLLRBFPDPVCQRY-UHFFFAOYSA-N	389.842	4.667	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3ccc(OC[C@@H]4CO4)cc3)nc3ccc(O)c1c23	586991721	PNQTUFBCGSJNSX-MRXNPFEDSA-N	395.414	4.596	0	1	GJAF	
Brc1ncc(Br)c2[nH]c(-c3cc4c(s3)CCC4)nc12	587033175	GHJKDYCWWNUGNZ-UHFFFAOYSA-N	399.111	4.700	0	1	GJAF	
O=C(O)c1cc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc2cc1F	587064261	GZEIVXWEEWWTRN-UHFFFAOYSA-N	386.766	4.893	0	1	GJAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3c(Br)cnc(Cl)c3[nH]2)c1F	587153054	VIGLVVADYFBYED-SFYZADRCSA-N	384.611	4.923	0	1	GJAF	
COc1ncc(C)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336353	KBBPFMFEKOYXQS-REWPJTCUSA-N	393.414	4.518	0	1	GJAF	
CC(=O)[C@@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340087	WVIDGKYATLPEDD-GGAORHGYSA-N	394.373	4.514	0	1	GJAF	
CC(C)(CC(=O)O)C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350044	HFTLBJIHLFLFPD-SIKLNZKXSA-N	386.419	4.540	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(Br)cc1Cl)[C@@H](C2)C3=O	587411907	GETMTXIJLPANPS-UGSOOPFHSA-N	393.664	4.774	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CCCc4c1[nH]c1ccc(Cl)cc41)[C@@H](C2)C3=O	587419135	CPLSTPPCFVWNDD-AOMKIAJQSA-N	379.843	4.809	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(COc4cc(C)cc(C)c4)o1)[C@@H](C2)C3=O	587455628	OLYVEELPJIRFCX-CYFREDJKSA-N	390.435	4.973	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CO)(c1ccc(Cl)c(Cl)c1)CC2=O	587463520	YBNWDRKOHNOKSV-LJQANCHMSA-N	381.255	4.505	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)cc1OC(F)F)CC2=O	587468703	ZBULKDAGBJDPSV-SFHVURJKSA-N	378.371	4.661	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](C(=O)OCC)c3ccccc31)CC2=O	587484021	XBCJWNDIXGFFFR-VOIUYBSRSA-N	394.467	4.646	0	1	GJAF	
O=C1C[C@@H](c2ccc(Br)c(F)n2)Oc2c1ccc1c2CCCC1	587505449	ITNBOOVLNCOUAH-INIZCTEOSA-N	376.225	4.569	0	1	GJAF	
O=C1C[C@H](c2cccc(OCCN3CCCC3)c2)Oc2c1ccc1c2CCCC1	587512899	GHTZDYBRUQUROB-XMMPIXPASA-N	391.511	4.747	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2	587518522	KGEYCKGOWCQZOT-IJHUGTEESA-N	397.515	4.689	0	1	GJAF	
C[C@@]1(c2cc3cccc(O)c3o2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587616172	IYWXBSRPHXEEQD-XXBNENTESA-N	388.375	4.721	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(Br)CCC2)N1	587683206	OESFVERTIWQNPV-RFAUZJTJSA-N	389.106	4.780	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Cl)c(N)c2)N1	587692705	LMCIOYGRALMPLU-XLFHBGCDSA-N	383.692	4.622	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCCF)c2)N1	587722490	ZCCZRYZCXKCMRX-ADLMAVQZSA-N	382.248	4.560	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587758563	QTKOLHCQXSRXLL-MLCYQJTMSA-N	380.305	4.606	0	1	GJAF	
COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1C	587805515	GGLASJQPWCQSKP-MLCYQJTMSA-N	394.284	4.537	0	1	GJAF	
CC(C)Cn1c(-c2c(F)cccc2F)c(Cl)nc(-c2ccncc2)c1=O	653796413	NCCDPMRKVLNZNC-UHFFFAOYSA-N	375.806	4.560	0	1	GJAF	
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCOCC1	8582026	BCWVVERKADMJGG-UHFFFAOYSA-N	386.455	4.824	0	1	GJAF	in-vitro
CC(C)N(C)Cc1ccc(COC(=O)[C@@](O)(c2ccccc2)C2CCCCC2)o1	13602063	ADMOZAVVFFQCDE-XMMPIXPASA-N	399.531	4.631	0	1	GJAF	
CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OCC1(C)CCCCC1	29052712	CJFIYZVVEIIJKB-ATVHPVEESA-N	375.490	4.758	0	1	GJAF	
CC1(C)CN=C2N(C1)c1ccccc1[C@@]2(O)CCCCOCc1ccccc1	34243231	WUHDUPSZZBMTOV-DEOSSOPVSA-N	378.516	4.520	0	1	GJAF	
O=c1[nH]nc(-c2ccnc(NC3CCCCC3)c2)n1-c1ccc2ccccc2c1	66251999	IJTANTDZFOCBKK-UHFFFAOYSA-N	385.471	4.520	0	1	GJAF	
O=C1c2cc(N3CCCC3)ccc2N[C@@H](Cc2ccccc2)N1c1ccc(O)cc1	72113274	ZWYDOGMGFXTOGL-XMMPIXPASA-N	399.494	4.634	0	1	GJAF	
CCc1oc(-c2ccccc2C(C)=O)cc1C(=O)Nc1nc2c(s1)CCC2	72181220	ASWMFIWSTXDRKG-UHFFFAOYSA-N	380.469	4.909	0	1	GJAF	
COc1ccccc1Oc1cc(NCc2cccc(C(F)(F)F)c2)ncn1	82068342	YURYJEOAYJUURX-UHFFFAOYSA-N	375.350	4.908	0	1	GJAF	
O=C(O)c1ccc(C[C@@]2(C3=Cc4ccccc4C3)Cc3ccccc3[C@H]2O)cc1	95553974	COXZEKKBJOWBAG-RSXGOPAZSA-N	382.459	4.843	0	1	GJAF	
COc1cccc(OC)c1[C@H]1C[C@@H](C)C(=O)N1Cc1ccc2ccccc2c1	167358809	XJMHPMOXJUHAIL-OXQOHEQNSA-N	375.468	4.967	0	1	GJAF	
CCCCNc1c(-c2ccc(OC)c(O)c2)nc2ccc(Br)cn12	169326571	GLSIDFTUXCQIIQ-UHFFFAOYSA-N	390.281	4.690	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C(=O)c5ccc[nH]5)CC[C@@H]4[C@@H]3CC[C@@H]12	169370036	OWMWQKPUPFZUNE-CBCLOKDPSA-N	382.548	4.677	0	1	GJAF	
CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c2cccc3C(F)(F)F)nc1	473090773	AGMMSVUIVBGERN-SJORKVTESA-N	395.377	4.719	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1	587052185	YDEWHRWSBWWXRK-NEPJUHHUSA-N	395.311	4.934	0	1	GJAF	
CC(C)(C)c1ccc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c2n1	587075597	FLLSYLZLWWQLDB-UHFFFAOYSA-N	381.867	4.744	0	1	GJAF	
FC(F)(F)c1nc2ccc(-c3nc4ccc(Br)cc4[nH]3)cc2[nH]1	587120227	DHVOORATFBCQAH-UHFFFAOYSA-N	381.155	4.888	0	1	GJAF	
C[C@]1(c2ccc(Cl)nc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331789	PRQPINIYTWKUCD-TZIWHRDSSA-N	383.806	4.854	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C)c(Br)cn1)CC2=O	587457966	FCNPCYIZYZCSFU-KRWDZBQOSA-N	376.250	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cncc(Br)c1C)CC2=O	587458213	HUGZVMUDABZWKP-KRWDZBQOSA-N	376.250	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1ccc(Cl)cc1)CC2=O	587458631	BDLQXULRNJIGHP-OAQYLSRUSA-N	387.863	4.751	0	1	GJAF	
O=C1C[C@@H](c2ccc(Br)c(F)c2O)Oc2c1ccc1c2CCCC1	587505214	LVRNZRDXLILRKK-INIZCTEOSA-N	391.236	4.879	0	1	GJAF	
CC1(C)C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2O1	587616848	MUOCPARRIBZFQC-YKSBVNFPSA-N	388.419	4.810	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(F)cnc2Cl)N1	587732554	MUVLUAMXKPILLL-VPTHRUTESA-N	387.655	4.573	0	1	GJAF	
Cc1cccc2c1OCCC[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587836346	SUYJJOFECNOMEH-ZUOKHONESA-N	390.296	4.847	0	1	GJAF	
CCN(c1ccc(-c2csc(-c3ccc(C)c(F)c3)n2)cc1)S(C)(=O)=O	587922924	IFGVCLFAMJMKNG-UHFFFAOYSA-N	390.505	4.711	0	1	GJAF	
COc1cccc(Cc2nc3cc(Br)c(Br)cc3[nH]2)c1	587932274	RTMHCZDKMLOBAG-UHFFFAOYSA-N	396.082	4.687	0	1	GJAF	
O=N[C@@H](COc1cc(F)cc(F)c1)n1c(O)cc(-c2ccc(Cl)cc2)c1O	587945051	KEQREVAKGMORRR-MRXNPFEDSA-N	394.761	4.842	0	1	GJAF	
FC1(F)CCN(Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1	621478445	SXRUYOXRLAJWPY-UHFFFAOYSA-N	375.850	4.969	0	1	GJAF	
C[C@H](CCNCC12CC3CC(CC(C3)C1)C2)N=c1c(F)c[nH]c2ccccc12	653715987	GQRGVRFSXSGEQV-NXTQRVMMSA-N	381.539	4.792	0	1	GJAF	
Cc1nc(-c2cccc(F)c2)sc1COc1ccc2c(c1)OC[C@H]2CC(=O)O	653745728	OVKLRVWGHCFSIX-CQSZACIVSA-N	399.443	4.787	0	1	GJAF	
Clc1cc(Cl)c2c(c1)[C@@](c1ccc(Cl)nc1)(c1nccs1)NCC2	963103851	GWFJBXZNUIQTKP-KRWDZBQOSA-N	396.730	4.936	0	1	GJAF	
S=C(NN=c1c2c([nH]c3ccccc13)CCCC2)Nc1ccc(Cl)cc1	1857534676	HSUWPQYTIZQCMM-UHFFFAOYSA-N	382.920	4.502	0	1	GJAF	
Nc1ccccc1NC(=O)/C=C/c1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1	1857645274	SASWVDSNDIXBIU-BDMZBUNLSA-N	383.495	4.566	0	1	GJAF	
CCCCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OC	8801886	QRYRJLIRFZVKMA-UHFFFAOYSA-N	395.547	4.791	0	3	GJAF	
COc1cc(F)ccc1-c1ccc2c(c1)COCC(=O)N2CCc1ccccc1	205210322	UPAPJKAMUIZXJT-UHFFFAOYSA-N	391.442	4.607	0	3	GJAF	
CCCNC(=O)c1oc2ccc3c(c2c1C)C(=O)C[C@@](C)(c1ccc(F)cc1)O3	6808041	OFAPHEWQIZEGMY-QHCPKHFHSA-N	395.430	4.901	0	1	GJAF	
CC(C)=CCc1c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2ccoc2c1O	13303764	GDFJFPKEJHPJKD-SFHVURJKSA-N	380.396	4.765	0	1	GJAF	biogenic
COc1ccccc1N1CCN(Cc2ccn(-c3cccc4ccccc34)c2)CC1	28121032	PQPFLNRPUSPQBL-UHFFFAOYSA-N	397.522	4.961	0	1	GJAF	
CC(C)(C)c1ccc2c(c1)CC(F)(F)[C@H]2NC(=O)Nc1cccc2[nH]ncc12	28965035	BGZQKFANVOPJDS-SFHVURJKSA-N	384.430	4.915	0	1	GJAF	
COc1ccc(Oc2cc(NCc3ccc(C(F)(F)F)cc3)ncn2)cc1	34056301	OGELBGREHUVLAD-UHFFFAOYSA-N	375.350	4.908	0	1	GJAF	
CC(C)=CC[C@@H](O)/C(C)=C/[C@@H](O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1	40394030	NFXNEAJDYTXPLG-QMEAPIEZSA-N	398.499	4.533	0	1	GJAF	
Fc1ccc([C@@H]2NCCO[C@]23CC[C@H](c2ccc(C(F)(F)F)cc2)CO3)cc1	40455038	IZODHVFEPMELEF-VDGAXYAQSA-N	395.396	4.796	0	1	GJAF	
COc1cc([C@H]2O[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H](C)[C@H]2C)ccc1O	86043462	XEDYWOVSWKYCOS-WGOZBUGNSA-N	388.460	4.511	0	1	GJAF	in-man
CCC[C@H](CC)c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1	146686527	RXQPOEOJKHCXBJ-KRWDZBQOSA-N	379.500	4.641	0	1	GJAF	
COc1cc2nc(COc3ccc(Cl)cc3Br)[nH]c2cc1F	586978247	YDICICZPMGRVHU-UHFFFAOYSA-N	385.620	4.706	0	1	GJAF	
N[C@H](Cc1cccc(Br)c1)c1nc2cc(Cl)cc(Cl)c2[nH]1	586984548	SHJAGXNSFMDGLI-GFCCVEGCSA-N	385.092	4.875	0	1	GJAF	
CCO[C@H](C)c1nc(C)c(-c2nc3ccc(F)c(Br)c3[nH]2)s1	587014690	OVDNJKURMCMNDW-MRVPVSSYSA-N	384.274	4.994	0	1	GJAF	
O=C1CSc2ccc(-c3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)cc2N1	587044177	RBIPYRILMOJCFX-UHFFFAOYSA-N	383.782	4.946	0	1	GJAF	
CC(C)OC(=O)C1(c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)CC(F)(F)C1	587131028	VVRVLQWJBFGELZ-UHFFFAOYSA-N	396.743	4.854	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3cc(OC(C)(C)C)c(F)cc3N)nc2c1	587136778	VQLOSCAFVMZONE-UHFFFAOYSA-N	391.830	4.569	0	1	GJAF	
O=C(O)c1cc2nc(-c3cc(F)ccc3-n3cnc4ccccc43)[nH]c2cc1F	587159380	OFPZPVBSFUFZAF-UHFFFAOYSA-N	390.349	4.545	0	1	GJAF	
CC(=O)c1ccc2nc([C@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c2c1	587191153	LGAGEBYHICKQLI-IBGZPJMESA-N	379.460	4.722	0	1	GJAF	
CCC[C@H](N1CCCC1)[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587397248	YTPHYQZXOUQSRN-LADGPHEKSA-N	378.516	4.702	0	1	GJAF	
COC(=O)c1ccc(-c2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)s2)cc1	587411110	RETUMSUXRAKZDF-SFHVURJKSA-N	393.464	4.799	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1cccnc1)(c1cc4ccccc4o1)[C@@H](C2)C3=O	587436787	TYTFDTKUZYYWCB-UUOWRZLLSA-N	383.403	4.528	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1ccc3c(c1)OCO3)CC2=O	587470112	IGIGBWUIYQLPKE-OAQYLSRUSA-N	391.423	4.571	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCC[C@@H]1N1C[C@H](C)C[C@@H](C)C1)CC2=O	587474620	GKKDBLFZDFYLNS-JXLUEJIVSA-N	385.548	4.969	0	1	GJAF	
CCC1(CC)[C@H](OC)[C@H](C)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587599274	DQHHKPQSAWOEII-KSKPQUQRSA-N	382.456	4.564	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc2ncsc2c1	587615953	AINVCLRECIDPDO-RXVVDRJESA-N	375.405	4.705	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(F)cc2)(C2CC2)N1	587728528	ATIGJVCHHGBUIZ-JEOXALJRSA-N	378.260	4.915	0	1	GJAF	
COc1cc(C2(c3nc4ccc(Br)c(F)c4[nH]3)CC2)ccc1C	587928049	XELLDIFKZPPKNY-UHFFFAOYSA-N	375.241	4.861	0	1	GJAF	
COc1ccc(/C=C/Cc2nc3ccc(OC(F)(F)F)cc3[nH]2)c(OC)c1	587928693	HHVPCSBQAPPVEN-ONEGZZNKSA-N	378.350	4.735	0	1	GJAF	
COc1ccc2c(c1)[C@@](c1c(F)cccc1OC)(C(F)(F)F)N(C(C)C)CC2	962088328	GMZIXURGDSFNDJ-HXUWFJFHSA-N	397.412	4.915	0	1	GJAF	
COc1cc2c(cc1OC)C1(CCC(OCc3ccccc3)CC1)N(C)[C@@H](C)C2	962642210	YVCQBORSCOYSEF-HHIIEYADSA-N	395.543	4.935	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12CC[C@H]2NC(=O)OCc1ccccc1	963237707	ZBJPJMCVLHNZDD-IHLLOCCUSA-N	378.516	4.627	0	1	GJAF	
CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@H]2[C@@H](OC(=O)C=Cc2ccc(O)cc2)C1	2356601028	GXBJQSIDGYHXDO-XGAJZPNHSA-N	384.516	4.861	0	1	GJAF	
CC(C)(C)[C@@H]1C=C(C(=O)Nc2ccccc2)O[C@H](OCc2ccc(CO)cc2)C1	13634923	NIXQRTKMJXXOKQ-KNQAVFIVSA-N	395.499	4.627	0	3	GJAF	
CCCN1CCC(=O)N([C@H](CSc2ccc(C)cc2)Cc2ccccc2)CC1	13661819	IEDPPOCSMNZONV-QFIPXVFZSA-N	396.600	4.643	0	3	GJAF	
c1ccc(-c2nc3n(c2-c2ccccc2)Cc2cnnn2-c2ccccc2-3)cc1	209983328	BFRFHXFXAXELJY-UHFFFAOYSA-N	375.435	4.827	0	3	GJAF	
COc1nc(Nc2ccc3ncsc3c2)nc(NC(C)(C)c2ccccc2)n1	13611474	AKDWJKHIBCIRSA-UHFFFAOYSA-N	392.488	4.581	0	1	GJAF	
COc1ccc(CN[C@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1	26276708	QQDCYZLBFDMFCC-UKILVPOCSA-N	386.539	4.738	0	1	GJAF	
COc1cc2c(c(OC)c1OC)-c1ccc(SC)cc1[C@H](OC(C)=O)CC2	29467069	BXINIPGYMICARI-QGZVFWFLSA-N	388.485	4.652	0	1	GJAF	
Cc1ccc2cc3cc(C(=O)N[C@@H](C)c4ccc5c(c4)OCCO5)oc3nc2c1	34861052	DOAAMFBDSUUFBE-AWEZNQCLSA-N	388.423	4.552	0	1	GJAF	
CC(=O)c1c(Nc2cc(F)c(F)cc2F)[nH]c2c(Cl)ccc(C)c2c1=O	40949768	BTMZFQBBXZOCIU-UHFFFAOYSA-N	380.753	4.853	0	1	GJAF	
NC[C@H]1CCCN1Cc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1	45324932	MWKGIAZITGZSBK-GOSISDBHSA-N	388.540	4.882	0	1	GJAF	
CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1c(C)nn(-c2ccccc2)c1Cl	64437018	YCRMROVRQGPPDR-LJQANCHMSA-N	392.890	4.922	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	72105362	WUGFIKOTIPKZNA-BLXLMBLLSA-N	389.580	4.967	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2ccc(F)cc2)n1	82139401	DCVJMGNBHSBVOP-YZVOILCLSA-N	384.499	4.802	0	1	GJAF	
COc1cc2ncnc(Nc3ccc(NC(=O)OC(C)C)c(C)c3)c2cc1OC	84596932	LULUDEFEHHRYMQ-UHFFFAOYSA-N	396.447	4.656	0	1	GJAF	
CCN1CCC(c2ccccc2)=C(C(=O)OCCc2c(C)cc(C)cc2C)C1	95595391	XHTVEHQJEMMOQN-UHFFFAOYSA-N	377.528	4.877	0	1	GJAF	
CCOc1cccc([C@@]2(N3CCN(c4ccccc4)CC3)[C@H]3C[C@H](C)C[C@H]32)c1	101511240	DGKRBMRQJKMPSE-VMSLVEPKSA-N	376.544	4.779	0	1	GJAF	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(C)c2)C2=C(O)CCCC2=N1	104080680	CUTRQLNVXVEVAG-UTKZUKDTSA-N	381.472	4.525	0	1	GJAF	
CCN(C(=O)c1ccc2nc(-c3cnc4ccccn34)oc2c1)C1CCCCC1	115943806	ANKXUVKUUKWNJU-UHFFFAOYSA-N	388.471	4.937	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@H](c2ccccc2)[C@@H]1C(=O)Nc1ccc(C(F)(F)F)cc1	169724269	LVSQCFHJTJHJOZ-MSOLQXFVSA-N	398.388	4.921	0	1	GJAF	
CCCCC[C@@H]1OC(=O)c2cc(ccc2C)Oc2c(O)cccc2/C=C/[C@@H]1O	238770579	FAXYTGRENYUAJU-MMTLXRNNSA-N	382.456	4.986	0	1	GJAF	
Oc1nc2ccc(N3CCC[C@H]4CCCC[C@H]43)nc2nc1Cc1ccc(F)cc1	299876179	FFGLDZZKSJXRRT-OXQOHEQNSA-N	392.478	4.619	0	1	GJAF	
Cc1nc(-c2ccc3ncsc3c2)cc(=NCc2c(F)cccc2Cl)[nH]1	584653278	QPTXEIPQBCXRRM-UHFFFAOYSA-N	384.867	4.888	0	1	GJAF	
Cc1nc2ccc(O)c3c2c(c1Cc1n[nH]c2ccccc12)-c1ccccc1C3=O	586989741	QAFAHNJVVUHHBK-UHFFFAOYSA-N	391.430	4.927	0	1	GJAF	
Fc1cc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c(F)c1F	586998355	IDSVBQRZZAPIKD-UPHRSURJSA-N	397.150	4.642	0	1	GJAF	
Oc1cccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c12	587017635	OFWBXQOHEXSDDV-UHFFFAOYSA-N	392.303	4.807	0	1	GJAF	
Clc1cc(Br)cc2nc(C[C@@H]3OCCc4ccsc43)[nH]c12	587036587	GUWLLZPFMRAUIL-LBPRGKRZSA-N	383.698	4.897	0	1	GJAF	
Cc1cc(Br)c2[nH]c([C@@H]3CS[C@H](Cc4ccccc4)N3)nc2c1	587039276	DNSQGXPVSBRNIJ-JKSUJKDBSA-N	388.334	4.580	0	1	GJAF	
O=C(/C=C/c1nc2ccc(SC(F)(F)F)cc2[nH]1)Nc1ccc(F)cc1	587167557	VFNWWXQONOOCPR-BQYQJAHWSA-N	381.354	4.966	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587232960	GQJLIVSQSKTUCQ-JQWIXIFHSA-N	387.377	4.882	0	1	GJAF	
N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2cnc3ccccc3c2[nH]1	587259271	ZVKOAFVQKMYBGF-IBGZPJMESA-N	395.466	4.683	0	1	GJAF	
CCOC(=O)c1[nH]c2ccc(Cl)cc2c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587380391	UJAURPTWLCJPOQ-KRWDZBQOSA-N	398.846	4.595	0	1	GJAF	
CSC[C@]1(c2ccc(C(F)(F)F)cc2)CC(=O)c2cc(C)cc(N)c2O1	587382332	OXVZNYIOCSCZKW-SFHVURJKSA-N	381.419	4.820	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(-c3ccc(F)cc3)nc3sccn13)O2	587383990	IQZLSRAOPFIJIK-KRWDZBQOSA-N	393.443	4.799	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(OC[C@@H]3CCCCO3)c(F)c1)O2	587386997	YTCADIGNPYGKRW-HJPURHCSSA-N	399.462	4.545	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(Cl)cc1Br)[C@@H](C2)C3=O	587413759	PUQAQUZIZBSWOA-SCLBCKFNSA-N	393.664	4.774	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H](C)CN(Cc2ccccc2)C1	587475977	NWMKWRILAIGKRB-BXKMTCNYSA-N	379.500	4.591	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC(=O)C(C)C)c(OC)c1)CC2=O	587482968	SRGSMOMUPJLGEV-HXUWFJFHSA-N	398.455	4.621	0	1	GJAF	
CC[C@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587553419	AVGFNCVZWODKGX-SIKLNZKXSA-N	382.362	4.938	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C(F)(F)F)cn1	587553649	GDYBTILTYAKKEE-VQIMIIECSA-N	387.313	4.509	0	1	GJAF	
Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1-c1cccnc1	587576923	LHROAEFWRJHYMV-QPPBQGQZSA-N	398.418	4.589	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(-c2ccccc2)no1	587588335	STDUHBMEDLCWNA-NFBKMPQASA-N	385.375	4.750	0	1	GJAF	
CCCCCCOc1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1	587651968	HSGLZVLFMGJJTN-UHFFFAOYSA-N	384.863	4.698	0	1	GJAF	
CCC[C@@]1(c2c(C)n[nH]c2C)N[C@H](C)Cc2cc(Br)c(F)cc21	587802814	NWLFWHSFPPDYAV-MLCYQJTMSA-N	380.305	4.506	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C[C@@](C)(O)C2CCCCC2)N1	587824555	CFGRYXWHOCRBHM-RNRVQEDPSA-N	384.333	4.885	0	1	GJAF	
C[C@H](O)[C@]1(C2(C)CCCCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587827776	QVDINFMJPWOFEQ-NQCMUKECSA-N	384.333	4.669	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@]2(c3ccccc3)CCOC2)N1	587833923	ISSFFFWLCIYXFX-CAYVGHNUSA-N	390.296	4.522	0	1	GJAF	
Cc1ccc(NC(=O)CCC(=O)n2nc3cc2Oc2ccc(F)cc2-3)c(C)c1	587873616	JULIWHPRTZNQJT-UHFFFAOYSA-N	379.391	4.471	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2c(Br)cnc(Cl)c2[nH]1	587931777	SVYBBHWWWHYGDI-QGHHPUGFSA-N	392.684	4.828	0	1	GJAF	
COc1ccc([C@H](O)[C@@H](C)c2nc3cccc(OCc4ccccc4)c3[nH]2)cc1	587934373	CUFFIGPEQGUHDC-WAIKUNEKSA-N	388.467	4.988	0	1	GJAF	
CCCCc1ccc(-c2nc(C)c(-c3ccnc(NC(=N)N(C)C)n3)s2)cc1	653840577	AXOQLCOZCHMODP-UHFFFAOYSA-N	394.548	4.826	0	1	GJAF	
Cc1ccccc1NC(=O)C[C@@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1	962710051	PGSMEXRXIBZNRW-SBUREZEXSA-N	398.547	4.742	0	1	GJAF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@]2(c1ccccn1)c1cccs1	962713144	NVOJGMCJQKGDOM-ZHRRBRCNSA-N	396.556	4.938	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@]2(C(=O)c1ccc(F)cc1)c1ccc(F)cc1	963004296	BSZWVZKLULQDNN-QFIPXVFZSA-N	383.463	4.915	0	1	GJAF	
O=C(C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]1Cc1ccccc1)Nc1ccccc1	15937331	XXIAYZNJGJLRGN-LADGPHEKSA-N	398.506	4.533	0	3	GJAF	
CCOC(=O)N(C)c1c(CC)nc2c(OCc3cccc(Cl)c3)cccn12	61903155	NPMLLDVNDDADDQ-UHFFFAOYSA-N	387.867	4.722	0	3	GJAF	
c1ccc(Cc2nc(NC[C@@H]3CCCO3)c3c4c(sc3n2)CCCC4)cc1	752868	FPJNUEYRLQJLKA-INIZCTEOSA-N	379.529	4.752	0	1	GJAF	
CCN(c1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1)S(C)(=O)=O	20673161	YLSTYZABIWOHFP-UHFFFAOYSA-N	392.933	4.916	0	1	GJAF	
c1ccc(CNc2ccccc2-c2c[nH]c(Nc3ccc4c(c3)OCCO4)n2)nc1	28570770	RCLLQWGVZNYHMA-UHFFFAOYSA-N	399.454	4.599	0	1	GJAF	
Cc1ccccc1-c1cc(-c2ccccc2)ccc1OCCN(C)CC(=O)O	28958341	KUGHBKQYRGPTFI-UHFFFAOYSA-N	375.468	4.724	0	1	GJAF	
C[C@H](CCc1ccc(OCc2ccccc2)cc1)NC[C@H](O)c1ccccc1	34324624	WFCQJMDSCDIKAH-NLFFAJNJSA-N	375.512	4.910	0	1	GJAF	
C[C@@H]1CN(Cc2ccccc2)CCN1c1ccc(NC(=O)c2cccs2)cc1	45187288	QOZHHSSHKALRKE-GOSISDBHSA-N	391.540	4.711	0	1	GJAF	
CCc1ccc(CC(C)(C)NC[C@H](O)c2cc(Cl)c(N)c(Cl)c2)cc1	45245219	DWGASVHSRMHZLO-SFHVURJKSA-N	381.347	4.782	0	1	GJAF	
c1ccc(-c2nnn[nH]2)c(-c2ccc(CCc3nc(CC4CCCC4)c[nH]3)cc2)c1	49089521	AVFLPCCKTSYVRA-UHFFFAOYSA-N	398.514	4.775	0	1	GJAF	
COC[C@@H]1O[C@@H](c2ccccc2)C=C[C@@H]1OCc1cccc(Br)c1	66123209	ILNCUXYASIJVNS-AABGKKOBSA-N	389.289	4.677	0	1	GJAF	
Cc1cccc(-c2noc([C@@H]3CC(=O)N(c4ccc(Cl)c(Cl)c4)C3)n2)c1	84688216	YZHONPYKEFGMKP-CYBMUJFWSA-N	388.254	4.872	0	1	GJAF	
CN(C)c1cccc2c(C(=O)N[C@H]3CC34CCN(c3ccccc3)CC4)cccc12	95575339	GYTWGPKZSUIZTA-DEOSSOPVSA-N	399.538	4.695	0	1	GJAF	
O=C(Nc1cccc(F)c1F)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1	169721975	LOGHBDGEVFFBQT-BETUJISGSA-N	394.377	4.560	0	1	GJAF	
CCCCCOc1cc2nc(-c3csc(O)n3)[nH]c2cc1Br	587016483	BMOLQRWNWWCQQP-UHFFFAOYSA-N	382.283	4.724	0	1	GJAF	
O=C(CCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)Nc1cccc(F)c1	587163915	VIQLKHSFKLXQRP-UHFFFAOYSA-N	385.748	4.946	0	1	GJAF	
COc1ncc(C)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336344	KBBPFMFEKOYXQS-OFNKIYASSA-N	393.414	4.518	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCCC3)c(OC)c1)CC2=O	587474807	JXTXOEBXKJCPTJ-OAQYLSRUSA-N	381.472	4.660	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C)CN(Cc2ccccc2)C1	587475982	NWMKWRILAIGKRB-OSPHWJPCSA-N	379.500	4.591	0	1	GJAF	
COc1ccc([C@]2(CCCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587522710	HEKFCKGIOZMVBN-DEOSSOPVSA-N	394.467	4.690	0	1	GJAF	
O=C1C[C@H](c2ccc(Sc3ncccn3)o2)Oc2c1ccc1c2CCCC1	587534154	XGHXHTMHWXQJNZ-GOSISDBHSA-N	378.453	4.806	0	1	GJAF	
COc1cc(Cl)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587705607	YYLYXGHZGLUXOU-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
COc1cc(F)ccc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587728414	SBCPIQHSPRZNQE-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
COc1ccc(/C=C/[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587771472	LVWPZTWKGZBEFO-PCNGMMTCSA-N	391.284	4.589	0	1	GJAF	
CCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C	587799997	DFCCVBFTGFYPCZ-HXPMCKFVSA-N	378.285	4.919	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C	587810437	XFZOKNGRIDTNGU-HXPMCKFVSA-N	378.285	4.703	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2csc(-c3ccco3)n2)N1	587852837	NMWIOWJGUZIAEJ-XXFAHNHDSA-N	393.281	4.928	0	1	GJAF	
Cc1nc(-c2ccc(F)cc2)sc1COc1ccc2c(c1)OC[C@H]2CC(=O)O	653745809	XUAZJTAOQGKGJG-CQSZACIVSA-N	399.443	4.787	0	1	GJAF	
CNc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)cc3)c(C)c2)ncn1	1772652542	WEZBUZDHZHQDGE-UHFFFAOYSA-N	383.839	4.916	0	1	GJAF	
O=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCc2ccccc2C1	1857637826	RGDDAEWNGAAWBT-UHFFFAOYSA-N	382.257	4.908	0	1	GJAF	
CCCCc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1	1857769807	QERLCMRNIYVIRF-UHFFFAOYSA-N	386.398	4.640	0	1	GJAF	
COc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)NC1CCCC1	773441	JMYKCJLMXADEKX-UHFFFAOYSA-N	380.419	4.829	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N1CCOCC1	4215586	NNAVXCQJJZNUQM-YADHBBJMSA-N	386.536	4.683	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N(C)C	4294926	RHTWLNSCMMCHHJ-SJORKVTESA-N	399.304	4.690	0	1	GJAF	
C[C@@]12c3c4ccc(C=O)c3Oc3ccc(C=O)c(c31)Oc1c(C=O)ccc(c12)O4	5922597	IJRTVSDUASYXCQ-QHCPKHFHSA-N	384.343	4.796	0	1	GJAF	
O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(F)c2)CC1	13782305	NAGGFFXOIDKWHU-UHFFFAOYSA-N	395.305	4.775	0	1	GJAF	
O=C(c1cn(Cc2c[nH]cn2)cc1-c1cccc2ccccc12)N1CCCCC1	26830659	UAXBMXKMEVRQFS-UHFFFAOYSA-N	384.483	4.706	0	1	GJAF	
CN(CCc1cc2ccccc2[nH]1)C(=O)Cc1ccc(OCc2ccccc2)cc1	27212320	ZKEVCPIVLNATKZ-UHFFFAOYSA-N	398.506	4.991	0	1	GJAF	
O=C(O)COCCCCSc1cnc(-c2ccccc2)c(-c2ccccc2)n1	28871574	KCEMEEKBNBRQEL-UHFFFAOYSA-N	394.496	4.784	0	1	GJAF	
CCOc1c(OCC)c(OC(=O)CC)c2cc(Cl)ccc2c1OC(=O)CC	29314232	QETJRAZAHHJCSN-UHFFFAOYSA-N	394.851	4.921	0	1	GJAF	
N#Cc1ccnc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)c1	118746580	MWEQLWHNRFPCEW-UHFFFAOYSA-N	381.226	4.942	0	1	GJAF	
CN(c1ccc(-c2cc3ccccc3cc2O)nn1)C1CC(C)(C)NC(C)(C)C1	146662374	IUIYZTQPJTUDPK-UHFFFAOYSA-N	390.531	4.748	0	1	GJAF	
Cc1ccc2[nH]c(-n3[nH]c(C)c(Cc4ccc(Cl)c(Cl)c4)c3=O)nc2c1	169320278	HCQYYPFKGYBVRN-UHFFFAOYSA-N	387.270	4.556	0	1	GJAF	
C[C@@H]1CCCCN1c1cccc(Nc2cc(-c3ccccc3)nn3ccnc23)n1	207336561	BUPZFBTYFGWLDU-QGZVFWFLSA-N	384.487	4.914	0	1	GJAF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cccc(OC(F)(F)F)c2[nH]1	586964271	WLEXHFAFDMWJHN-LLVKDONJSA-N	384.383	4.509	0	1	GJAF	
N=c1[nH]c(-c2cccc(-c3nc4cc(Br)c(F)cc4[nH]3)c2)cs1	587020866	FZJBDCXZYATGBP-UHFFFAOYSA-N	389.253	4.668	0	1	GJAF	
Fc1ccc(/C=C\c2nc3cccc(I)c3[nH]2)c(F)c1	587150967	WHRBLRNQORAVNW-ALCCZGGFSA-N	382.151	4.616	0	1	GJAF	
Fc1cccc([C@H]2C[C@H]2c2nc3c(Cl)c(Br)cnc3[nH]2)c1F	587152395	MMPOJJAENUIGSN-HTQZYQBOSA-N	384.611	4.923	0	1	GJAF	
CC(C)COc1cccc(OCc2nc3cccc(Br)c3[nH]2)c1	587565479	BNGMYQBMHSEWES-UHFFFAOYSA-N	375.266	4.939	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(S)[nH]c2ccccc12	587613655	OPLVKHADSLXKMG-NQIIRXRSSA-N	389.432	4.865	0	1	GJAF	
CCc1nc2c(s1)[C@]1(CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587616118	BOMJMZUUERJWLO-XMSQKQJNSA-N	393.464	4.605	0	1	GJAF	
CC(C)C[C@H](CN(C)C)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587738849	DCJZLIHQEMJAQD-ZXYWRSMDSA-N	385.365	4.562	0	1	GJAF	
CCn1nc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21	587762926	HEIGEBBVOCSTBL-WLRWDXFRSA-N	388.284	4.581	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2nc3c(s2)CCCC3)N1	587859668	YCTUDQOQSALQGR-MLCYQJTMSA-N	395.341	4.721	0	1	GJAF	
CC[C@]1(Cc2nc3cc(Br)c(C)nc3[nH]2)CC(=O)c2ccccc2C1	587959060	BXCJLMJALNSBHE-HXUWFJFHSA-N	398.304	4.797	0	1	GJAF	
COCCCN1CCc2ccc(OC)cc2[C@]12CCCc1c(C)cc(C)cc12	961327785	VGRBBUGFKNVKOR-VWLOTQADSA-N	379.544	4.787	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)C2(CCC3(CC2)C(=O)Nc2ccccc23)N1	962956904	ZBBCWLGJEHKEFT-FIHODTGRSA-N	385.511	4.752	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(c1ccncc1)c1ccc(C(=O)O)cc1	963229659	ORQIGAZGYOVSMJ-AVRWGWEMSA-N	386.495	4.728	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@]2(c1ccccc1)[C@@](C)(O)c1ccccc1	963256812	FUAAJDISNSTMCV-ZEQRLZLVSA-N	393.914	4.646	0	1	GJAF	
COc1cc(-c2n[nH]c3nccc(/C=C/c4ccccc4)c23)cc(OC)c1OC	1857606117	FIZIWNIINBCTBQ-MDZDMXLPSA-N	387.439	4.821	0	1	GJAF	
OCCN(Cc1ccccc1)Cc1nc2cccc(OCC3CCCCC3)c2[nH]1	1857613438	NHDAPAOWDKLOMH-UHFFFAOYSA-N	393.531	4.517	0	1	GJAF	
COCCn1cc(-c2csc(-c3cn(C)c4ccccc34)n2)c2cccnc21	1857755480	CDUSDZWUNAAUDD-UHFFFAOYSA-N	388.496	4.965	0	1	GJAF	
CC=C(C)C(=O)OCc1c2c(c(OC)c3occ(C)c13)C=C[C@@H](OC(C)=O)[C@@H]2C	2356658302	NHAJMPARCGACSM-KBXCAEBGSA-N	398.455	4.821	0	1	GJAF	
O=C(c1cc(Sc2ccccc2Cl)nc2ccccc12)N1CCOCC1	2456214	RPQIRRMWGRNARP-UHFFFAOYSA-N	384.888	4.512	0	1	GJAF	
CCc1nc2ccccc2n1[C@@H]1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C1	14976956	LKDVANPDDHJKRI-MRXNPFEDSA-N	392.890	4.821	0	1	GJAF	
COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C(C)(C)C)s1	26661169	PIAZOLWGBBDPNU-UHFFFAOYSA-N	396.538	4.625	0	1	GJAF	
CCCCOc1cc(=O)[nH]c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c12	26991400	JOUFMDMLXUIBIV-UHFFFAOYSA-N	377.419	4.903	0	1	GJAF	
O=C(NCCCc1cccc2nc(CCCCc3ccccc3)oc12)C1CC1	27213147	UMBJPTCDLBHBPS-UHFFFAOYSA-N	376.500	4.852	0	1	GJAF	
CCCCCCN1CNC(=O)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2	28564043	GHJVGGZOHMLPAG-GOTSBHOMSA-N	397.607	4.517	0	1	GJAF	
CCCn1cnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c1=O	28569850	ZAXLGOKJJSFMKC-UHFFFAOYSA-N	399.281	4.966	0	1	GJAF	
COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCCCC4)ccc32)cc1	28818017	QSLOOQBYTWFYSN-RUZDIDTESA-N	394.559	4.527	0	1	GJAF	
O=c1c(-c2ccccc2)c(Br)cnn1Cc1cccc2ccccc12	73417831	IIXKZXCWVHUUOC-UHFFFAOYSA-N	391.268	4.874	0	1	GJAF	
CC[C@@H](C)Cn1c(-c2ccoc2)nc2c(NCc3cccc(F)c3)ncnc21	82181507	ZYZCZUROVHTWMH-CQSZACIVSA-N	379.439	4.884	0	1	GJAF	
Cc1ccc(-c2ccc(COCCCP(=O)(O)O)nc2-c2ccccc2)cc1	96174501	OUAMXMNQAIOJLU-UHFFFAOYSA-N	397.411	4.808	0	1	GJAF	
COc1ccc(OC[C@@H]2c3ccc(C)cc3CCN2C(=O)c2ccccc2)cc1	96271993	LIUVKBFZWBBTTC-XMMPIXPASA-N	387.479	4.822	0	1	GJAF	
C[C@H](CN1CC[C@@]2(C)c3cccc(O)c3C[C@H]1C2(C)C)OCc1ccccc1	103019956	VCCBCXVFGHTDQN-DPQOWFAMSA-N	379.544	4.912	0	1	GJAF	
COc1cccc(OC)c1[C@H]1C[C@@H](C)C(=O)N1Cc1ccc2sc(C)nc2c1	103258957	PGAMEEPCGOUJEZ-CXAGYDPISA-N	396.512	4.732	0	1	GJAF	
C[C@@H]1CCC[C@@H](NC(=O)c2ccc(CSc3nc4cc[nH]cc-4n3)cc2)[C@@H]1C	103898217	KHTQVDDSUSYZLO-IIDMSEBBSA-N	394.544	4.756	0	1	GJAF	
Cc1nn(Cc2ccc(-c3cc4ccc(Cl)cc4[nH]3)cc2)c(C)c1CC(=O)O	147661973	LQZOAIAMCVCOFX-UHFFFAOYSA-N	393.874	4.977	0	1	GJAF	
CCOc1ccc(Cc2nc3cc(C(=O)OC)ccc3n2CCC(C)C)cc1	299836953	IXVJUXFJJGHWCY-UHFFFAOYSA-N	380.488	4.859	0	1	GJAF	
CC1=N[C@H](CC(C)C)C(=O)N(CC(C)C)c2cc(C(=O)OC(C)(C)C)ccc21	473151583	QPWQDNMWNNXSOJ-LJQANCHMSA-N	386.536	4.868	0	1	GJAF	
CC(C)[C@](C)(O)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1	586891610	URBHHSFYXIQHSW-IBGZPJMESA-N	391.393	4.698	0	1	GJAF	
CCc1ccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2c1	586921385	HLAYBLSUZHIWHM-UHFFFAOYSA-N	376.481	4.766	0	1	GJAF	
Cc1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1	586961646	SKASIRYXKZPEKQ-HBGVWJBISA-N	395.528	4.566	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2c1	587017848	RAVQNBKRRVOSRZ-UHFFFAOYSA-N	384.848	4.579	0	1	GJAF	
CCOC(=O)[C@H]1Cc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)C[C@H]1C	587098473	SMZUVBWPODJNCG-KDOFPFPSSA-N	385.463	4.669	0	1	GJAF	
Cc1ccc2c(ccc3[nH]c(-c4n[nH]c5cc(OC(F)(F)F)ccc45)nc32)n1	587127410	SZGXXVNZSBYJTI-UHFFFAOYSA-N	383.333	4.861	0	1	GJAF	
COc1ccc2nc([C@H](C)n3nc(C(F)F)c(Cl)c3C(F)F)[nH]c2c1	587130520	TVESKZKMKPRYDJ-LURJTMIESA-N	376.741	4.906	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc(-c4cc(F)cc(F)c4O)[nH]c3c2)cc1	587133807	AYHIVOBPDQSJQO-UHFFFAOYSA-N	396.349	4.793	0	1	GJAF	
Cc1cc(Cl)cc2nc(C[C@@H](N)c3ccc(Br)cc3F)[nH]c12	587142523	DGTIUGQQKIIPAK-CYBMUJFWSA-N	382.664	4.669	0	1	GJAF	
O=C(O)c1ccccc1C(=O)Nc1cccc(-c2cc3c4c(cccc4n2)CC3)c1	587214421	ZRMMDSDORHJICB-UHFFFAOYSA-N	394.430	4.951	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](c1nc2cc(C(F)(F)F)cnc2[nH]1)C1CCCC1	587227498	YFPGZPSLRNJFOX-ZDUSSCGKSA-N	384.402	4.733	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)c(Cl)n1)CC2=O	587457264	GEAZUSJSAAXUKW-OAHLLOKOSA-N	396.668	4.862	0	1	GJAF	
O=C(O)CC[C@]1(c2ccc3c(c2)CCC3)CC(=O)c2ccc3c(c2O1)CCCC3	587528919	GPBFBSOSGSBGBW-RUZDIDTESA-N	390.479	4.780	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3c2ccc(F)c3F)N1	587738636	PQCYSLZRXXKFOS-NIVTXAMTSA-N	382.223	4.590	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3cccc(F)c23)N1	587739241	UVSPFZQZZSCISI-LZVRBXCZSA-N	377.232	4.832	0	1	GJAF	
CC(C)C[C@]1(c2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587773488	JENRHXHPEZKEOS-BFUOFWGJSA-N	377.301	4.807	0	1	GJAF	
CC(=O)c1ccccc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587816110	UMSAWCISGMAYET-WYRIXSBYSA-N	376.269	4.589	0	1	GJAF	
Cc1cc(C)c2c(c1)OCC[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587835180	NYDSXRGHETWAMX-XCLFUZPHSA-N	390.296	4.765	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@]2(c3ccccc3)CCOC2)N1	587835273	ORICWNGPCORKMG-CAYVGHNUSA-N	390.296	4.522	0	1	GJAF	
CCC(C)(C)[C@@]1(c2ccc(SC)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21	962911313	ZNYDQXYYNPUYMN-AVRDEDQJSA-N	387.520	4.826	0	1	GJAF	
Cc1ccnc2c1CCN[C@@]21C=C(Nc2ccccc2N)C[C@@H](c2ccccc2)C1	963073564	VOJHHNVGWXMUKM-IBVKSMDESA-N	396.538	4.887	0	1	GJAF	
COC(=O)CC(=O)OC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]21	2356778977	IORUCXWJMANCBV-FGCOXFRFSA-N	386.532	4.927	0	1	GJAF	
O=C1O[C@H](COC(=O)c2ccc(Cl)cc2)C=C1c1ccc(Cl)c(Cl)c1	6535411	OMIFRORVNBZBMG-ZDUSSCGKSA-N	397.641	4.813	0	1	GJAF	
CSc1ccc(NC(=O)N2CCC(Nc3nc4ccccc4o3)CC2)cc1	6810558	LJGMWLTYVHIBCG-UHFFFAOYSA-N	382.489	4.658	0	1	GJAF	
O=C(Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccco1)OCc1cccnc1	28224743	PGCOMOVQHDTCEE-UHFFFAOYSA-N	394.814	4.936	0	1	GJAF	
CC(C)CN(CC(C)C)S(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1	34858495	UVPVFGRSDFIUDD-UHFFFAOYSA-N	385.533	4.533	0	1	GJAF	
COc1ccc(COC[C@@H](Cn2cncn2)c2ccc(Cl)cc2Cl)cc1	39061673	JYGCRMQRSPALNB-OAHLLOKOSA-N	392.286	4.594	0	1	GJAF	
O=C(COc1ccc(-c2ccccc2)cc1)Cn1ccc2cc(C(=O)O)ccc21	49047895	GHZASUVVFCHGIC-UHFFFAOYSA-N	385.419	4.655	0	1	GJAF	
Cc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C	95584434	FJGPSDKLLKURQL-QFIPXVFZSA-N	391.536	4.740	0	1	GJAF	
O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)[C@H](Cc2ccccc2)OC1=O	101137796	STINOZQIDCIKJT-FQEVSTJZSA-N	391.467	4.653	0	1	GJAF	
COc1ccc2nc(C(C)(C)N3CC(C)=C(c4ccccc4)C3=O)sc2c1	103184792	IMVVUAXFJZDBIH-UHFFFAOYSA-N	378.497	4.856	0	1	GJAF	
COC(=O)[C@@H]1c2c(n(C)c3ccccc23)[C@H]2[C@@H]1c1ccccc1[C@H](OC)[C@H]2C	254019434	WTPSPZIZXKPPLJ-MSYQVZSZSA-N	375.468	4.653	0	1	GJAF	
Cc1ccc([C@H](CC(=O)O)NC(=O)c2cccc(-c3ccccc3Cl)n2)cc1	261148407	OJVXTKFRMJDMDO-FQEVSTJZSA-N	394.858	4.656	0	1	GJAF	
CCc1ccc(-c2nc(-c3nc4ccc(C(=O)OC)c(OC)c4[nH]3)cs2)cc1	587015705	IJRMRGOAMFVNOM-UHFFFAOYSA-N	393.468	4.711	0	1	GJAF	
Cc1c(Br)ccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c12	587126730	NFKXTGIJPKOEQT-UHFFFAOYSA-N	377.204	4.574	0	1	GJAF	
O=C(c1nc2ncc(Cl)c(Cl)c2[nH]1)c1c(Cl)ccc(F)c1Cl	587132825	IICIXWJXNZDKOM-UHFFFAOYSA-N	379.005	4.942	0	1	GJAF	
O=c1c(-c2nc3ccc4ncccc4c3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12	587172020	CLNCNIBNPRTYRB-UHFFFAOYSA-N	388.377	4.706	0	1	GJAF	
CC(C)(C)CC[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356214	ZORCANPHBYPEGU-AVRDEDQJSA-N	386.419	4.540	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(-c3cc(C)ccc3C)nc3ncccn13)O2	587394743	ZXLNSKWCLNCANP-HXUWFJFHSA-N	398.466	4.610	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCc3ccc(Br)cc31)CC2=O	587458140	QFNSXPXLCRMNLB-FQEVSTJZSA-N	387.273	4.914	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccnc(Cl)c1Cl	587551084	CUPCXCQSBVLDHR-KBXCAEBGSA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnc(Cl)cc1Cl	587552186	OFQFRMKUXJBEQH-LPHOPBHVSA-N	388.206	4.797	0	1	GJAF	
C[C@@]1(c2ccc(F)c(F)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587557844	PBTWDDMUUFQWRG-IERDGZPVSA-N	386.325	4.687	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc2cc(F)ccc2n1	587572901	XJIRZGDPSLSSDR-REWPJTCUSA-N	387.366	4.782	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Cl)cc2C(=O)O)N1	587693454	DHAOBKXKWVZDHM-ZKANADHPSA-N	398.659	4.563	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3cc(F)ccc3[nH]2)N1	587729300	GUSOIBFROPHUFE-NIVTXAMTSA-N	377.232	4.832	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(C)(C)C)nc2)N1	587773686	RFZRWESMOWEJKY-VOJFVSQTSA-N	377.301	4.904	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3cccnc3)CCC2)N1	587778279	MAXVYGFLTPKFMP-XCLFUZPHSA-N	387.296	4.980	0	1	GJAF	
Cc1cc(N2CCCCC2)nc(NCCNc2ccnc3cc(Cl)ccc23)n1	653870653	APIDLOIFRYFNHE-UHFFFAOYSA-N	396.926	4.501	0	1	GJAF	
CCC[C@H](C)CN1CCC2(CC1)c1ccsc1CCN2Cc1cccn1C	962399011	PJEVKQLIOAFWGR-IBGZPJMESA-N	385.621	4.872	0	1	GJAF	
CC1=C[C@H](C)[C@H]([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)CC1	963180157	LAESGKIZRCZPLP-LNNXVMOYSA-N	387.829	4.991	0	1	GJAF	
CCCN1[C@H](c2cccc(OC)c2OCCCN(C)C)c2ccccc2C[C@H]1C	963230758	AHCYQBNONAWXEF-DVECYGJZSA-N	396.575	4.772	0	1	GJAF	
CCOc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)ccc1C	1772625970	ICVBYQROAAJQSU-GOSISDBHSA-N	391.515	4.897	0	1	GJAF	
CCn1c(=O)cc(C2CC2)c2cc(-n3c(-c4ccc(C)cc4)cnc3O)ccc21	1857553384	QVSGUFJIBLFJOT-UHFFFAOYSA-N	385.467	4.766	0	1	GJAF	
Cc1ccc(-c2nc(C)c(COc3ccc(OCC(=O)O)c(F)c3)s2)cc1	1857588390	BMWMPSYKODTNBP-UHFFFAOYSA-N	387.432	4.608	0	1	GJAF	
Cc1sc(-c2ccccc2)nc1OC(=O)N1CCC(N2CCCCC2)CC1	1857652218	QBUQJHNDJDPKGA-UHFFFAOYSA-N	385.533	4.568	0	1	GJAF	
Fc1ccccc1CN1CCOC[C@@H]1c1ncc(-c2ccc(Cl)s2)[nH]1	2356761081	HPBJABNJYBNPIQ-OAHLLOKOSA-N	377.872	4.504	0	1	GJAF	
CC1(C)C[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)N(C(=O)OC(C)(C)C)N1	61931527	XQBSYRZONKGSCG-HXUWFJFHSA-N	394.515	4.753	0	3	GJAF	
O=c1c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc2n1C1CC1	4239146	SGFJHONIGSMMKI-UHFFFAOYSA-N	389.846	4.585	0	1	GJAF	
COc1ccccc1CNc1nc(-c2ccc(N(C)C)cc2)nc2ccccc12	4258593	OZUIPLZHOTWOQL-UHFFFAOYSA-N	384.483	4.984	0	1	GJAF	
O=C(O)/C(=C/c1cccc(-c2ccccc2Cl)c1)NC(=O)c1ccccc1	28521524	JCUAPQIFJIGAJF-ZHZULCJRSA-N	377.827	4.863	0	1	GJAF	
O=C(N[C@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@H]21)c1cc(Cl)cc(Cl)c1	66112161	KMRBABKRORIXAL-YSGRDPCXSA-N	389.326	4.634	0	1	GJAF	
O=c1[nH]c(SCc2ccc(Cl)cc2)nc2c1[C@H](Cc1ccccc1)CC2	73158860	SCPZKKACZBRJQN-INIZCTEOSA-N	382.916	4.988	0	1	GJAF	
Cc1nn(C)c(C)c1-c1cnc(N)c2oc(-c3csc4cnccc34)cc12	96282207	KQRHOCBFNKSFDP-UHFFFAOYSA-N	375.457	4.704	0	1	GJAF	
CC[C@H]1CCc2c1nn(C)c2C(=O)NCc1ccc(Oc2ccc(C)cc2)cc1	103275548	WBDOLSYQNUODPJ-SFHVURJKSA-N	389.499	4.891	0	1	GJAF	
CCC1(CC)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CC3)c2ccccc2O1	143636237	HGFYJVGWOLWGGK-LJQANCHMSA-N	393.487	4.775	0	1	GJAF	
COc1cc([C@@H]2O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H](C)[C@@H]2C)ccc1O	238782887	XEDYWOVSWKYCOS-IYMIQRSASA-N	388.460	4.511	0	1	GJAF	endogenous,in-man
O=C(O)CCC/C=C\C[C@H]1[C@H](CSCCOc2ccccc2)[C@H]2CC[C@H]1O2	253639313	ZJAWFUBPEDMNMB-LGOXXERASA-N	390.545	4.793	0	1	GJAF	
Ic1ccc2nc(CCc3cc4ccccc4o3)[nH]c2c1	586903197	GPZODEKYRSDMAO-UHFFFAOYSA-N	388.208	4.699	0	1	GJAF	
Clc1cc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2c(Cl)n1	587005961	BVEGICGEGNBZPY-UHFFFAOYSA-N	382.048	4.947	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(Cc3nc(-c4ccsc4)oc3C)nc2c1	587027263	UFZUNHSSAPVOHU-UHFFFAOYSA-N	387.848	4.619	0	1	GJAF	
Cc1ncsc1-c1c[nH]cc1-c1nc2cc(Br)c(F)cc2[nH]1	587027897	JAUCRSKAUBMDPV-UHFFFAOYSA-N	377.242	4.892	0	1	GJAF	
Fc1c(Cl)cc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c2c1F	587076478	LZSGQUONDPHHIJ-UHFFFAOYSA-N	395.196	4.983	0	1	GJAF	
CC(C)Oc1ccc2nc([C@@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c2c1	587217762	FMVWAHLTICCEQU-QFIPXVFZSA-N	385.467	4.870	0	1	GJAF	
C[C@]1(c2ccc(O)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337199	UZFNTNGJZYCIEX-IFMALSPDSA-N	382.362	4.650	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCN(c3ccccc3)C2)[C@H]1c1ccc(F)cc1	587343295	JIYOCRVWXDCKJP-UPVQGACJSA-N	389.426	4.539	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Br)s1)(C1CC1)O2	587411820	WHUMCOJEPYYBKN-KRWDZBQOSA-N	378.291	4.672	0	1	GJAF	
COc1cccc(Oc2ccccc2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1	587442573	LTTIXFMFJAGLGE-DVECYGJZSA-N	388.419	4.985	0	1	GJAF	
O=C1C[C@@H](c2cc(F)cc(Br)c2O)Oc2c1ccc1c2CCCC1	587508548	ZFMMIYLMQWACSR-KRWDZBQOSA-N	391.236	4.879	0	1	GJAF	
CCCCO[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1(C)C	587602199	XGJAQOSUHYQXFX-MSYCTHLASA-N	382.456	4.708	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3c(F)cccc3[nH]2)N1	587737284	DZJQWQVZIIQJTC-DYBLOJMWSA-N	377.232	4.832	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)cc2)(C2CC2)N1	587737603	YNVCQDWVEQZJGO-WYRIXSBYSA-N	378.260	4.915	0	1	GJAF	
Cc1c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C(C)(C)C	587762091	DGEVOKLWMRBEFV-WLRWDXFRSA-N	394.332	4.646	0	1	GJAF	
CCc1ccc(OC)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587804468	BIGJEKSUGWCPMJ-JEOXALJRSA-N	378.285	4.783	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCO[C@@H](c3ccccc3)C2)N1	587834746	SIAWVPFDVDLLDL-SMHULIPUSA-N	390.296	4.869	0	1	GJAF	
Cc1cc(C)c2c(c1)OCC[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587836918	YSPBXPLAQIYGQO-RNODOKPDSA-N	390.296	4.765	0	1	GJAF	
CCOc1cc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)ccc1OC(F)F	587873489	CEQMZRVUOKVZSE-UHFFFAOYSA-N	390.317	4.484	0	1	GJAF	
COc1ccc(CCCc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c(OC)c1	587928859	NZCARMWLWGEDDL-UHFFFAOYSA-N	382.357	4.913	0	1	GJAF	
COc1cccc(C2(c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)CCCC2)c1	587931079	LJLFRBMLZVAYOF-UHFFFAOYSA-N	396.800	4.845	0	1	GJAF	
Cc1ccccc1-c1cc(O)n(-c2cccc(-c3cccc(C(=O)O)n3)c2)c1O	587937345	KOGIUGHMCJWXLH-UHFFFAOYSA-N	386.407	4.624	0	1	GJAF	
C[C@]1(c2ccnc(Cl)c2F)c2cccc(F)c2CCN1[C@@H]1CCSC1	962709473	OCSZFPJSQXYVHG-CWTRNNRKSA-N	380.891	4.640	0	1	GJAF	
CCC[C@@]1(c2ccc(Cl)c(Cl)c2)NCCc2ccc(C(=O)N(C)C)cc21	962924734	LVIQSCAGWQNXAE-NRFANRHFSA-N	391.342	4.885	0	1	GJAF	
CCN(CC)CCN=c1[nH]c(/C=C/c2ccc(SC)cc2)nc2ccccc12	1857551717	XITKSHDIMBUDOF-NTCAYCPXSA-N	392.572	4.698	0	1	GJAF	
CC(=O)OC=CC(=COC(C)=O)[C@H](CC=C(C)CCC=C(C)C)OC(C)=O	2356669104	MSBZHQYYFGFGFP-NRFANRHFSA-N	378.465	4.525	0	1	GJAF	
CC(C)=CCN1C(=O)[C@]2(OCCC=C[C@H]2C)c2c(Br)cccc21	36381891	GVCCEGZEHHOPNX-AUUYWEPGSA-N	376.294	4.570	0	3	GJAF	
COc1cc(/N=c2/cc3c(c[nH]2)cc(-c2cccnc2)n3C)cc(C(F)(F)F)c1	82078783	AXDDLHGKBILETP-UHFFFAOYSA-N	398.388	4.828	0	3	GJAF	
CO[P@](C)(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1	1643388	ZYBIYCYBPVQLCJ-PPHZAIPVSA-N	386.388	4.517	0	1	GJAF	
O=C1Nc2cccc3c2[C@]1(CCCCN1CCc2c([nH]c4ccccc24)C1)CCC3	2007271	FDHWGBQQOFQIKJ-SANMLTNESA-N	399.538	4.923	0	1	GJAF	
O=c1c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C1CC1	4238357	SJSDZCOSPSTFSK-UHFFFAOYSA-N	396.859	4.696	0	1	GJAF	
O=c1oc(Nc2ccccc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3	13678179	NHAHPCBTIKODHT-UHFFFAOYSA-N	389.480	4.551	0	1	GJAF	
O=C(O)COc1ccc(/C=C/c2nnc(-c3ccccc3)n2-c2ccccc2)cc1	13727509	UYNLQSSWGLABPT-DTQAZKPQSA-N	397.434	4.568	0	1	GJAF	
O[C@H](COc1cccc2ccccc12)CN1CCC(Cc2ccccc2)CC1	28770587	CWNOZQXNGIIXDT-QHCPKHFHSA-N	375.512	4.534	0	1	GJAF	
O=C(O)c1ccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)cn1	29136198	WNOPGYGKOFOPIM-UHFFFAOYSA-N	398.418	4.917	0	1	GJAF	
O=C(O)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1	38996622	KUEKMTNOUPAOBS-UHFFFAOYSA-N	380.366	4.825	0	1	GJAF	in-vivo
Cc1ccc(S(=O)(=O)N2N=C3CCCC[C@@H]3[C@H]2c2ccc(Cl)cc2)cc1	58589966	NDKMHLKLWMXKIY-AZUAARDMSA-N	388.920	4.940	0	1	GJAF	
COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCC(C(F)(F)F)CC3)c2c1	73157517	UNOMSPUZTADUJI-UHFFFAOYSA-N	392.425	4.511	0	1	GJAF	
CC(C)CNC(=O)[C@@H]1CCCN1c1nc(-c2ccc3ccccc3c2)cs1	82191972	MLZWMZGGIMUUDA-FQEVSTJZSA-N	379.529	4.704	0	1	GJAF	
COc1cc([C@H]2CC(=O)c3c(cc(C)c(Cl)c3C)O2)cc(OC)c1OC	96927847	ZKODVEDYUGHAFV-CQSZACIVSA-N	376.836	4.689	0	1	GJAF	
CCN(CC)CCOc1ccc2c(c1)C(C)(C)c1oc3cc(O)ccc3c1C2=O	114803122	JTGDPONYJXCGEB-UHFFFAOYSA-N	393.483	4.729	0	1	GJAF	
COc1ccc(NC(=O)Nc2cc([C@@H]3CC3(F)F)nn2-c2ccccc2)cc1	299829116	TUOHHLXYYCXSDC-INIZCTEOSA-N	384.386	4.648	0	1	GJAF	
Cc1ccc([C@H](C)[C@H](O)c2nc3c(Cl)c(Br)cnc3[nH]2)cc1	586890468	PRWJUZXYMBFACZ-XPTSAGLGSA-N	380.673	4.519	0	1	GJAF	
Fc1c(Br)ccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12	587077695	YHFNSNVQZDREHV-ZDUSSCGKSA-N	394.631	4.735	0	1	GJAF	
O=C1C[C@H](c2nc3cc4ccccc4cc3[nH]2)CN1Cc1ccc(F)cc1F	587151226	XOCOCZIQEYTPFE-INIZCTEOSA-N	377.394	4.510	0	1	GJAF	
COc1cc2nc([C@H](C(C)C)N(C)C(=O)OCc3ccccc3)[nH]c2cc1C	587197715	LCWYWXJQGFFKQI-FQEVSTJZSA-N	381.476	4.846	0	1	GJAF	
CC(C)[C@]1(Cc2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587334878	FXXJSKAPEVPIOW-UPVQGACJSA-N	391.442	4.923	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCC(=O)c3ccccc3)cc1)O2	587398944	GTIHRSUVWKGKPU-HSZRJFAPSA-N	387.435	4.545	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1Cl)(c1nccn1C)CC2=O	587459867	DVCKQJWGBYPTAT-JOCHJYFZSA-N	396.874	4.641	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC(C[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587515282	RQSCRWCMRWQZCU-SFHVURJKSA-N	399.531	4.936	0	1	GJAF	
O=C1C[C@@H](c2ccc(N3CCSCC3)s2)Oc2c1ccc1c2CCCC1	587532729	SEQMJNMTLSPCEN-SFHVURJKSA-N	385.554	4.887	0	1	GJAF	
CC[C@]1(c2cc(F)ccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587556529	JWRHYGZTRMJYDO-SIKLNZKXSA-N	382.362	4.938	0	1	GJAF	
Cc1ccc2nc(O)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2c1	587588948	VOYLQDFPHQWGGR-NZQKXSOJSA-N	399.402	4.657	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C(F)(F)F)n2)N1	587718175	YSGOKLVRUFDWHL-ANRSDYALSA-N	389.190	4.626	0	1	GJAF	
CC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)ccc2O1	587732605	NGPHPYZVIAHXRX-DGIBIBHMSA-N	392.243	4.801	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2n[nH]cc2-c2ccccc2)N1	587793108	JSOSSRPJEQVXNB-ZMZPIMSZSA-N	386.268	4.602	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2C2(CC(Oc3ccccc3)C2)N1	587809133	HVBQJILFRLOSJU-UUZUZFRQSA-N	376.269	4.559	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(c2)C[C@@H](C)O3)N1	587828856	ALVMAEOHKDWUMS-BFKGZMGPSA-N	376.269	4.535	0	1	GJAF	
CSC[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587848532	XDBPVQZUPHDKTB-XIKOKIGWSA-N	380.326	4.729	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCc1ccc(O)cc1	587861781	CNYFIJZKPVBSBB-UHFFFAOYSA-N	390.361	4.556	0	1	GJAF	
CCOC(=O)c1ccc2nc(C[C@@]3(CC)CC(=O)c4ccccc4C3)[nH]c2c1	587960517	MDWQROHNFUBORG-HSZRJFAPSA-N	376.456	4.508	0	1	GJAF	
COc1cc(-c2ccc(Cl)c(Cl)c2)cc2c1OCCN(C(=O)C1CC1)C2	1772625825	WTJSRLFWFJURLP-UHFFFAOYSA-N	392.282	4.800	0	1	GJAF	
C[C@H]1SC(=N)N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ccc(F)cc3)C[C@@H]12	1772631203	MSEDKPQAKAGATN-CMLRNZQRSA-N	392.446	4.737	0	1	GJAF	
COc1ccc(CCN(C(=O)OC2C[C@H]3CC[C@H](C2)N3C)c2ccccc2)cc1	1857596536	WMGWWIZDKKAUOR-NHCUHLMSSA-N	394.515	4.506	0	1	GJAF	
COc1cccc([C@H](NC(C)=O)c2nc(-c3ccc(F)c(Cl)c3)cs2)c1	61926146	CTOHCRFDKJOYRR-SFHVURJKSA-N	390.867	4.837	0	3	GJAF	
CS(=O)(=O)c1cccc(Nc2nccc3[nH]c(-c4cccc(F)c4)cc23)c1	82078343	LXUKQOCLUUPSKZ-UHFFFAOYSA-N	381.432	4.516	0	3	GJAF	
CCCCNC(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccc(Cl)cc1	199225838	JZZALTGZYFCQJS-UHFFFAOYSA-N	395.890	4.678	0	3	GJAF	
CC(C)c1cc(Oc2c(Cl)cc(NC(=O)C(=O)O)cc2Cl)ccc1O	1538137	AWXVRFCTSCMHBS-UHFFFAOYSA-N	384.215	4.638	0	1	GJAF	
C[C@@H](C(=O)O)n1cc(-c2ccccc2)c(Cc2cccc3ccccc23)cc1=O	29046546	KMIWPDZUIBDHIR-KRWDZBQOSA-N	383.447	4.905	0	1	GJAF	
COc1ccc2c(c1)CCC[C@H]2CCCN1CCc2cc(OC)c(OC)cc2C1	29059712	HJBMLYTXOFQZDS-SFHVURJKSA-N	395.543	4.971	0	1	GJAF	
Fc1cc(Cl)ccc1CN1CCCN(C2C3CC4CC(C3)CC2C4)CC1	40407934	ABQUUDCBIQXIGV-UHFFFAOYSA-N	376.947	4.812	0	1	GJAF	
CCN1CCC[C@@H]1CN(CC1CC1)C(=O)c1ccc(-c2ccccc2)c(C)c1	40915520	WFLSKJYOJUBBJY-HSZRJFAPSA-N	376.544	4.999	0	1	GJAF	
CCOc1ccc(C[C@@H]2CN3C(=NC[C@@H]3CC)N2CC[C@H]2C[C@H]3CC[C@@H]2C3)cc1	40936893	SLKULTFZRRHDRE-MFKCLSPESA-N	395.591	4.589	0	1	GJAF	
CN(C)CCNCc1ccc(-c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)cc1	45231082	KWXINMLJSBORNA-UHFFFAOYSA-N	388.490	4.687	0	1	GJAF	
CC(=O)N1N=C(c2nc(C(C)C)cs2)O[C@@H]1c1cccc(Cl)c1Cl	45255777	IGXZHLAMDDSQRJ-MRXNPFEDSA-N	384.288	4.812	0	1	GJAF	
O=C(O)[C@@H]1CCCN([C@@H]2CC[C@@]3(Cc4ccccc4Oc4ccccc43)C2)C1	64448813	IQNSUCJNGFOYPQ-KHCICDEESA-N	377.484	4.622	0	1	GJAF	
CC(=O)CCCCCCCCCC[C@@H]1CC[C@@H](OC(C)=O)[C@@H](C)N1C(C)=O	95910470	JAYRNCQYYDADOS-STZQEDGTSA-N	381.557	4.808	0	1	GJAF	biogenic,in-vitro
CCO/C(O)=C(/c1nc2ccccc2[nH]1)n1c(-c2cccnc2)nc2ccccc21	103112685	MDULOKGIFYFUAU-ATJXCDBQSA-N	397.438	4.744	0	1	GJAF	
Cc1cc(O)c(-c2ccc(C(C)(C)CN)c(F)c2)c2c1[nH]c(=O)c1sccc12	165732416	IAJNJHDNCXBGCS-UHFFFAOYSA-N	396.487	4.799	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@@H](c2ccccc2)[C@H]1C(=O)Nc1ccc(F)c(Cl)c1	169724254	HVZRBLSNGKQSDS-ZWKOTPCHSA-N	382.826	4.695	0	1	GJAF	
O=C(CNC(=O)Nc1ccc(-c2ccccc2)cc1)N[C@@H]1CCCc2ccccc21	200150678	LYTCBCVUFINGKT-HSZRJFAPSA-N	399.494	4.669	0	1	GJAF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cc(F)cc(C(=O)O)c3[nH]2)c1	586878486	ITMIFVKYJCBVII-UHFFFAOYSA-N	388.398	4.915	0	1	GJAF	
O=C1CCC[C@H](c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)CC1	586884943	SDWXHKAGRZIPJV-QMMMGPOBSA-N	391.187	4.841	0	1	GJAF	
CCc1ccc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c2c1	586999642	BAPDIAQHJHRYLO-HNNXBMFYSA-N	383.293	4.612	0	1	GJAF	
FC(F)(F)c1cc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2cn1	587017095	GMHGPNFKOJVQNG-UHFFFAOYSA-N	388.374	4.702	0	1	GJAF	
COc1ccc(C(=O)c2ccccc2-c2nc3cc(F)c(F)cc3[nH]2)cc1F	587144254	KKPOOZWFVWTCGF-UHFFFAOYSA-N	382.341	4.887	0	1	GJAF	
O=C1COc2cc3[nH]c(-c4ccccc4-c4ccc(F)c(F)c4)nc3cc2N1	587145176	KQOLBTMVIMIHPJ-UHFFFAOYSA-N	377.350	4.506	0	1	GJAF	
C[C@]1(C(=O)c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587329586	CWMAWUJVTOUCON-REWPJTCUSA-N	394.373	4.671	0	1	GJAF	
Cc1ccc(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)nc1	587340833	UJXZNGSZIUWTLV-JTHBVZDNSA-N	377.415	4.595	0	1	GJAF	
O=C1c2ccc(O)cc2OC2(CCC3(CCOC3)CC2)[C@@H]1c1ccc(F)cc1	587360086	UIIIQAYQSAHTIZ-RDABAPPSSA-N	382.431	4.610	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(F)ccc(Br)c1Cl)O2	587381299	GPNKBOZNWHDWSG-ZDUSSCGKSA-N	384.632	4.839	0	1	GJAF	
CCC[C@@H](N1CCCC1)[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587443129	LBLVSZGNWLYWMP-LFAGZIFBSA-N	391.511	4.603	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC2(C1)CC1(CC(=O)c3ccc4c(c3O1)CCCC4)C2	587518741	OMTRLSMWUYPAOA-UHFFFAOYSA-N	397.515	4.690	0	1	GJAF	
CCn1nc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21	587765269	SAWSMAONFJTGAB-VOJFVSQTSA-N	388.284	4.581	0	1	GJAF	
COc1ccc2[nH]cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2c1	587801030	CFIYLJQKDLVNBA-OVWNDWIMSA-N	389.268	4.702	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2sc(Cl)nc2Cl)N1	587853797	RTALQZQZKMOCOZ-FWOIEVBISA-N	396.112	4.975	0	1	GJAF	
O=C1COc2cc3[nH]c(/C=C\c4ccccc4Oc4ccccc4)nc3cc2N1	587949436	GPOPRLWUKXEGQR-KHPPLWFESA-N	383.407	4.857	0	1	GJAF	
COC(=O)c1cc2nc(CCCCCCCCCCCCC(=O)O)[nH]c2cn1	587957637	ODDRFOPKTSYHJF-UHFFFAOYSA-N	389.496	4.663	0	1	GJAF	
COc1ccc(-n2cc(O)c(-c3nc(-c4ccc(F)cc4)cs3)c2N)cc1	957656346	UUABTDFCZHATFV-UHFFFAOYSA-N	381.432	4.703	0	1	GJAF	
NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(Cl)c(Cl)c3)no2)c1F	1857653866	OEYJJVYZJAVPEK-UHFFFAOYSA-N	399.180	4.605	0	1	GJAF	
Cc1nc2ccc(C(=O)N(C)Cc3ccco3)cn2c1N(C)CC1CCCCC1	61896692	JMAMSIBCLKGJHO-UHFFFAOYSA-N	394.519	4.524	0	3	GJAF	
O=C(c1cc2ccccc2[nH]1)c1cc2cc(OCCN3CCCCC3)ccc2[nH]1	13472547	IVPTZHGWATUPFL-UHFFFAOYSA-N	387.483	4.745	0	1	GJAF	
CCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2)c1C	66251645	ZOTYAJXIEVKGPQ-UHFFFAOYSA-N	391.302	4.808	0	1	GJAF	
OCC[C@H]1CN(CC2CCCCC2)CCN1Cc1ccc(-c2ccccc2)cc1	103236856	HYJVYRBGCPGOSX-SANMLTNESA-N	392.587	4.803	0	1	GJAF	
CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)[nH]2)cc1C	146917637	LSUVMAAEFHQHRJ-UHFFFAOYSA-N	396.516	4.526	0	1	GJAF	
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C(CO)[C@H](CO)[C@@]3(C)[C@@H](O)C[C@H]21	169313578	SEUIOGOFKGESPD-DYZCLZFQSA-N	390.608	4.553	0	1	GJAF	
O=C(O)/C=C/c1ccccc1-c1nc2cc(Br)cc(Cl)c2[nH]1	586881383	DRKQSTSSJLZMCX-AATRIKPKSA-N	377.625	4.744	0	1	GJAF	
COc1ccc2c(c1F)Cc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586988885	SAHZXQSJEVQJRI-UHFFFAOYSA-N	383.378	4.871	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)C[C@H](c1ncccc1O)CC3	587105723	GKZLMOCJNXXURQ-CQSZACIVSA-N	378.431	4.819	0	1	GJAF	
Cc1cc(Br)c(-c2nc3cncc(Br)c3[nH]2)cc1F	587137796	LSGQOOMPJHBPTB-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
CCCOc1cc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2cc1Br	587175477	ZCEXAQIMIRQLGL-QGZVFWFLSA-N	391.240	4.930	0	1	GJAF	
Cc1c(Br)cnc2[nH]c([C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)nc12	587197814	PFGYAIBYPFPTGC-CYBMUJFWSA-N	397.317	4.593	0	1	GJAF	
Nc1ccc(/C=C\c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1	587252332	YFHKOGQOJYLVOQ-UTCJRWHESA-N	398.182	4.977	0	1	GJAF	
CC[C@]1(c2c(F)cccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587554899	FNDKEFNVBNIQGK-SIKLNZKXSA-N	382.362	4.938	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCCCF)cc1	587556819	OYEUHWCBHSTJFE-REWPJTCUSA-N	394.398	4.834	0	1	GJAF	
COc1ccc([C@H](C)[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587602515	YFEVDBNKONRUGM-BXKTYXQLSA-N	390.435	4.925	0	1	GJAF	
CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)ccc2O1	587732604	NGPHPYZVIAHXRX-APBUJDDRSA-N	392.243	4.801	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](CCc2nc3ccccc3o2)N1	587780295	ZXARCOXJNOWKNW-ABAIWWIYSA-N	389.268	4.938	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CCOCc2ccccc2)N1	587789479	CILRJDLPUKXLQT-SUMWQHHRSA-N	378.285	4.770	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3[nH]c(O)cc3c2)N1	587801076	DCPBJPDNOWNRIH-DGIBIBHMSA-N	389.268	4.573	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)Nc1ccccc1F	587861275	QEFSXEOJKULCOT-UHFFFAOYSA-N	395.381	4.962	0	1	GJAF	
COc1ccc([C@@H]2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1	653886904	GXDSVCBUEZZMQY-QFIPXVFZSA-N	386.451	4.822	0	1	GJAF	
CC(C)(C)C[C@]1(c2ccc(Cl)c(F)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962894397	JDKOJKMJOLORTH-GHTZIAJQSA-N	393.861	4.897	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@](C)(c3ccc(Oc4ccccc4)cc3)c3cccc1c32	963022623	HGAPVXAZBLQRTN-CRICUBBOSA-N	384.479	4.796	0	1	GJAF	
CN1C(=N)N[C@@](c2ccccc2)(c2cccc(-c3ccc(C(C)(C)C)cc3)c2)C1=O	1857553094	XWZDTHREKSVXEK-SANMLTNESA-N	397.522	4.891	0	1	GJAF	
CC(=O)Cc1c(C)cc2c(c1C=C(C)C=C(C)C=CC(=O)O)[C@@H](C)C(=O)[C@@H](C)C2	2356422567	DBLDTPIVBWACBP-PKOBYXMFSA-N	394.511	4.982	0	1	GJAF	
CCc1c(Sc2ccccc2)n(COCCc2ccccc2)c(=S)[nH]c1=O	13775986	MZJWOKFMVOMROJ-UHFFFAOYSA-N	398.553	4.836	0	1	GJAF	
O=P(O)(O)[C@H](c1cccc2ccccc12)[C@@H](O)c1ccc2ccccc2c1	27876650	YEJKGNXDZNPHHC-FCHUYYIVSA-N	378.364	4.945	0	1	GJAF	
O=c1c2ccccc2nc(-c2ccccc2O)n1CCc1cccc(Cl)c1	28340928	ZTRUWGIBGPKSGS-UHFFFAOYSA-N	376.843	4.665	0	1	GJAF	
Cc1cc(C(F)(F)F)ccc1C(=O)Nc1c(C)cccc1C(=O)NC(C)C	28528984	CDUAFZYLGJINQX-UHFFFAOYSA-N	378.394	4.713	0	1	GJAF	
COc1ccc2c(c1)CCC[C@@H]2CCCN1CCc2cc(OC)c(OC)cc2C1	29059707	HJBMLYTXOFQZDS-GOSISDBHSA-N	395.543	4.971	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2cccs2)O1	29413470	LPIRQOXRYHKRGR-CDJBXZAQSA-N	399.295	4.714	0	1	GJAF	
COc1ccc(OC)c(CCNCc2coc(-c3ccc(C(C)(C)C)cc3)n2)c1	72183145	FDRWQGRFZYOCPX-UHFFFAOYSA-N	394.515	4.989	0	1	GJAF	
C[C@H](Nc1ncnc2[nH]cnc12)c1ccc2cccnc2c1-c1cccc(F)c1	117789312	QJVIWEDSVLYZMF-ZDUSSCGKSA-N	384.418	4.880	0	1	GJAF	
COc1ccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)cc1OC	143077061	LPFGHVPGOMOXRL-UHFFFAOYSA-N	397.438	4.934	0	1	GJAF	
COc1ccc2ncoc2c1[C@H]1CCCC(=O)N1Cc1ccc2ccccc2n1	167871658	CJDRBECPLUUKFY-LJQANCHMSA-N	387.439	4.638	0	1	GJAF	
CC(C)CCOc1cc2[nH]c(-c3ccc(CO)cc3)nc2cc1Br	586895258	CJBYQXMMNRUMMJ-UHFFFAOYSA-N	389.293	4.910	0	1	GJAF	
Cc1cc(F)c2[nH]c(CCC[S@](=O)c3ccc(Br)cc3)nc2c1	586957829	CCEBNGGVHWHRPY-QHCPKHFHSA-N	395.297	4.513	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2cccc(C(F)(F)F)c2[nH]1	587043510	QXYQYNPCDVTVON-CYBMUJFWSA-N	397.809	4.891	0	1	GJAF	
O=C(CCCc1nc2cccc(OC(F)(F)F)c2[nH]1)c1ccc(Cl)cn1	587082109	KMYWEBYDXGASIB-UHFFFAOYSA-N	383.757	4.716	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC[C@@](O)(c1ccccc1)C3	587206726	LUOBGRTYYBTMLV-SANMLTNESA-N	377.443	4.823	0	1	GJAF	
O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2cccc(F)c2[nH]1	587231505	RVXQZYPBLZRDCI-UHFFFAOYSA-N	390.418	4.591	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccnc1)(c1cccc(C(F)(F)F)c1)O2	587381115	GDTFGPUPXRSMNW-NRFANRHFSA-N	398.384	4.900	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Br)cc1F)(C1CC1)O2	587383082	XFOSGWUPGIKOEP-LJQANCHMSA-N	390.252	4.750	0	1	GJAF	
COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC(F)F	587504439	JAJPMGNOFQKKLB-IBGZPJMESA-N	388.410	4.924	0	1	GJAF	
O=C1C[C@@H](c2ccc(OCCN3CCCC3)cc2)Oc2c1ccc1c2CCCC1	587512325	CKEMYICIBQIKPS-DEOSSOPVSA-N	391.511	4.747	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@]2(CC[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)C1	587518113	AWTZJCUBSZNMJM-ZEQRLZLVSA-N	397.515	4.690	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccn1Cc1ccccc1	587577221	MXYLPVZOARRVDZ-RDGATRHJSA-N	397.430	4.945	0	1	GJAF	
Cc1nn(C2CCCC2)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587581153	KHRHLHRVPIHRQK-OFNKIYASSA-N	390.439	4.715	0	1	GJAF	
COc1ccc2nccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1	587587562	OKKKEOONEOTBFR-ZJSXRUAMSA-N	399.402	4.652	0	1	GJAF	
COc1cc(C)c(C)cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587596095	UOZIICQDDWAWMP-URXFXBBRSA-N	390.435	4.895	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3c(F)ccc(F)c32)N1	587729929	IIARAMUAOZAGIH-LZVRBXCZSA-N	382.223	4.590	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3cccc(F)c23)N1	587739240	UVSPFZQZZSCISI-DYBLOJMWSA-N	377.232	4.832	0	1	GJAF	
CC(C)n1nc(C2CC2)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587764445	PZDITHRKHXKZKG-WYRIXSBYSA-N	392.316	4.867	0	1	GJAF	
COc1ccc2[nH]cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2c1	587801927	IGYGEKJAMWCQPF-APBUJDDRSA-N	389.268	4.702	0	1	GJAF	
Cc1ccc(C(=O)C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587815094	YHFMNZRVSQYHPB-RBZFPXEDSA-N	390.296	4.919	0	1	GJAF	
COc1cccc(-c2cc(O)cc(-c3nc4cc(Br)cnc4[nH]3)c2)c1	587933151	KYEYYVCRKIOKFT-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
Cc1ccc(-c2cc(O)n(-c3cc(C)n(Cc4ccccc4F)n3)c2O)cc1	587946575	ZIXGCOKJAIVZIB-UHFFFAOYSA-N	377.419	4.556	0	1	GJAF	
O=C(NCCc1nc(-c2cccc(Br)c2)cs1)c1ccccc1	653854490	QBQLXUANTVMVAP-UHFFFAOYSA-N	387.302	4.545	0	1	GJAF	
COc1cc2c(cc1OC)[C@]1(c3ccccc3-c3cc(F)ccc31)N(C)[C@H](C)C2	962631182	JEHWZDQNLTXIFI-SGANQWHYSA-N	389.470	4.992	0	1	GJAF	
COc1ccc([C@@H]2O[C@H](CCc3ccccc3)CC3=C2C(=O)OC(C)(C)O3)cc1	72138640	OOHLAKRSBDGQSK-KNQAVFIVSA-N	394.467	4.722	0	3	GJAF	
O=C(c1ccc2ccccc2c1)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@@H]2C1	205219933	IAUJDLXPEWAEBP-VQIMIIECSA-N	394.833	4.507	0	3	GJAF	
COc1ccccc1CNc1nc(-c2ccccc2CN(C)C)nc2ccccc12	4268458	BXTQLHNATRRNIF-UHFFFAOYSA-N	398.510	4.979	0	1	GJAF	
Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3cccs3)nc2n1	4903292	HFKLCDXYONMPFN-UHFFFAOYSA-N	378.457	4.589	0	1	GJAF	
CN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1	22937845	RVTSEJPJOSUHFO-UYAOXDASSA-N	378.413	4.669	0	1	GJAF	
CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccc(C)cc23)cc1	28345328	SZDGBHYZQZFEKR-UHFFFAOYSA-N	384.545	4.730	0	1	GJAF	
O=C(Nc1cccc2[nH]ncc12)N[C@@H]1CCN(Cc2ccccc2)c2ccccc21	35794443	CVNOORHKMWKCEI-OAQYLSRUSA-N	397.482	4.836	0	1	GJAF	
C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1	40395786	BPAGTWOGXJYUAR-QGZVFWFLSA-N	397.478	4.781	0	1	GJAF	
FC(F)(F)c1ccc(O[C@H](CCn2ccnc2)COc2ccccc2)cc1	45367446	AETCGTDRNIFRKZ-LJQANCHMSA-N	376.378	4.819	0	1	GJAF	
CCN(CC)C[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12	45391431	UBNCYTVRBKDHDU-CYBMUJFWSA-N	380.332	4.648	0	1	GJAF	
CCC[C@@H]1CCC(NC(=O)CCc2ccc3cc(O)ccc3c2)=C(C(=O)O)C1	49055198	LNEZFHLVXLOKRG-OAHLLOKOSA-N	381.472	4.533	0	1	GJAF	
O=C(O)C1(F)CCN([C@@H]2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)CC1	64448138	VCLTUEPMXZBALZ-QPPBQGQZSA-N	393.502	4.513	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccco2)n1	82142246	PKNLBHRBNIUZMV-WGMGUUHVSA-N	396.535	4.748	0	1	GJAF	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(O)CCCC2=N1	104071570	SLXRQHVJUOYMIB-QFIPXVFZSA-N	389.451	4.944	0	1	GJAF	
C[S@@](=O)c1cc(C(=O)O)cc(NCc2ccccc2)c1Oc1ccccc1	169341367	BUZACWUAQZMUQY-HHHXNRCGSA-N	381.453	4.527	0	1	GJAF	
Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N(C)C(=O)c1ccccc1	299833789	WNEODWYCXGGQAO-UHFFFAOYSA-N	391.311	4.584	0	1	GJAF	
CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(OC)cc2)[nH]c2ccccc12	473085521	XHYFVQKFEIIFRD-UHFFFAOYSA-N	378.472	4.675	0	1	GJAF	
C=Cc1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)cc1	586881812	OWJSRVMITTZMPI-UHFFFAOYSA-N	379.055	4.793	0	1	GJAF	
O=C(O)Cc1csc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586993002	CUUXGBYBWVTKJD-UHFFFAOYSA-N	387.416	4.507	0	1	GJAF	
Cc1c(Br)cc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2c1C	587017369	VLGVJZNLZMLFCM-CYBMUJFWSA-N	378.295	4.917	0	1	GJAF	
Brc1cc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2cn1	587032686	MWLXIYHZVKFYQA-UHFFFAOYSA-N	385.290	4.728	0	1	GJAF	
Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2cccc(C(=O)O)c2[nH]1	587121431	CZNRTOPSLLUYSG-UHFFFAOYSA-N	387.317	4.683	0	1	GJAF	
CC(=O)c1ccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2c1	587165754	CAOCZODRMLSBCH-UHFFFAOYSA-N	390.443	4.872	0	1	GJAF	
Cc1c(F)ccc2nc(/C=C\c3cccc(I)c3)[nH]c12	587184392	RRURWECMFVYKLU-YVMONPNESA-N	378.188	4.785	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3ccncc32)[C@@H]1c1ccc(F)cc1	587348149	QQPSSQVNXMPJKR-GGAORHGYSA-N	375.399	4.517	0	1	GJAF	
C[C@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587361408	YITTYCQWCPCYQJ-FYYLOGMGSA-N	392.382	4.534	0	1	GJAF	
COc1ccc(C)cc1[C@@]1(CCC(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3	587521225	BMFOIDZWQPJCNX-XMMPIXPASA-N	394.467	4.608	0	1	GJAF	
CC1(C)C(=O)Nc2ccc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cc21	587526880	RNHZKRGJYSWYEQ-XMMPIXPASA-N	375.468	4.676	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OC(F)F)c1	587553642	GCYAYAABHSLOGT-XLIONFOSSA-N	384.334	4.697	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)c(O)c(Cl)c1	587554890	FNAWSJOGXKWGLZ-UZLBHIALSA-N	386.762	4.593	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCSc1ccc(F)cc12	587572266	USYLLFQFLAHIQU-UGKGYDQZSA-N	394.423	4.884	0	1	GJAF	
COc1ccc(C[C@H](C)[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587600008	JZZGBMKUECRFEA-HXKVFGNASA-N	390.435	4.610	0	1	GJAF	
CCc1cccc2c1OCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587609184	MSZIWRJHYORKIR-RDPSFJRHSA-N	388.419	4.594	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)ccc3nccn23)N1	587708138	XXFIXDJKPOVPQI-ABKXIKBNSA-N	394.675	4.513	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(F)c(F)c(F)c2)N1	587714902	GKQIYMDNSWBFSC-WNWIJWBNSA-N	388.202	4.803	0	1	GJAF	
CC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)ccc2O1	587732606	NGPHPYZVIAHXRX-GIGQVBGESA-N	392.243	4.801	0	1	GJAF	
Cc1nn(C(C)(C)C)c(C)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587760017	WOHYAYPNIJLHGZ-YPMLDQLKSA-N	394.332	4.780	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3cnccc3s2)N1	587860093	ZTXIBRKPCJGBDX-XYZCENFISA-N	377.282	4.822	0	1	GJAF	
CCc1sc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1Br	587875817	KBBXGHSJOWFHNX-UHFFFAOYSA-N	393.237	4.870	0	1	GJAF	
CO[C@@H](C)COC1CCC(c2nc3ccc(F)c(Br)c3[nH]2)CC1	587950873	DSJHLVCTLHDIGD-UNXYVOJBSA-N	385.277	4.542	0	1	GJAF	
CC[C@H](C)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1	587956583	TUOQTNOWIAUKIW-NSHDSACASA-N	397.422	4.896	0	1	GJAF	
CCOC(=O)c1ccc2nc(C[C@]3(CC)CC(=O)c4ccccc4C3)[nH]c2c1	587960521	MDWQROHNFUBORG-QHCPKHFHSA-N	376.456	4.508	0	1	GJAF	
Cc1ccc(C[C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(C)c1	963177372	IKOKRCWKIVYNKT-ROUUACIJSA-N	397.824	4.858	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCCOC	4310535	XQFCTWGMOSJTKB-MOPGFXCFSA-N	398.906	4.646	0	1	GJAF	
Cc1cc(C)c2nc(N3CCC(C(=O)N4C[C@@H](C)C[C@@H](C)C4)CC3)sc2c1	5106714	PMBPVHZGYBCIAR-IYBDPMFKSA-N	385.577	4.634	0	1	GJAF	
Cc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1	13441293	BNLMWAKHHJZPTH-UHFFFAOYSA-N	381.545	4.856	0	1	GJAF	
COc1ccc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(-c3ccccc3)c2c1	26007202	BLTDJTIBJOLYTK-UHFFFAOYSA-N	387.391	4.733	0	1	GJAF	
CCC1=NC(=O)[C@](CCN(C(C)C)C(C)C)(c2ccccc2)[C@H]2CCCCN12	28264528	NRVYBHDPDIDGNN-ZJSXRUAMSA-N	383.580	4.637	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@@]21C	33820763	WHQYZHCEDYYAAN-RHOMOTLWSA-N	388.548	4.894	0	1	GJAF	biogenic
Cc1ccc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2Cl)cn1	40430306	NZHBOZROXDLINW-UHFFFAOYSA-N	381.911	4.632	0	1	GJAF	
COc1cc(CNCc2coc(-c3ccc(Cl)cc3Cl)n2)cc(OC)c1	72186425	YQBJQVYPDRTSDZ-UHFFFAOYSA-N	393.270	4.955	0	1	GJAF	
COCCNc1ncc(-c2ncc(C)o2)c(-c2ccc(-c3ccccc3)cc2)n1	82176951	UMVOPNCDDWNBSY-UHFFFAOYSA-N	386.455	4.832	0	1	GJAF	
Cc1ccc(CNC(=O)[C@H]2CCCN2c2nc(-c3ccccc3F)cs2)cc1	82195659	XLTPIEARNSUXRZ-HXUWFJFHSA-N	395.503	4.543	0	1	GJAF	
O[C@@H]1C[C@@H]2CCCC[C@H]2C[C@H]1N1CCC(c2ccccc2Br)CC1	84758519	YDRNNYAJXYKXEA-ZCLUNYJNSA-N	392.381	4.958	0	1	GJAF	
Nc1ncnn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4)c(F)c3)c12	96168305	LPJJVGZDTPNFEN-UHFFFAOYSA-N	375.407	4.572	0	1	GJAF	
CCC(=O)[C@H]1[C@@H](c2ccc3c(C(C)=O)c(OC)ccc3c2)C[C@H]2CC[C@H]1N2C	100882961	CRYQFGVERCHAIU-JSAFQYNZSA-N	379.500	4.596	0	1	GJAF	
CC[C@]1(c2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	138763401	FTHBZOYULCSOCU-LJQANCHMSA-N	379.239	4.544	0	1	GJAF	
CC(C)C[C@H](O)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1	586900667	IVDLKXAZBFXCTE-KRWDZBQOSA-N	389.293	4.984	0	1	GJAF	
CCc1oc2ccccc2c1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	586904075	QKLIJSVUYWMIHN-UHFFFAOYSA-N	394.374	4.832	0	1	GJAF	
Oc1cc(-c2ccc3c(c2)OCO3)cc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1	586915440	NGRXQCQXMMRFRY-UHFFFAOYSA-N	399.328	4.745	0	1	GJAF	
N[C@H](Cc1cccc(Br)c1)c1nc2cc(Cl)c(Cl)cc2[nH]1	586983346	BCGUNKFMEUDJFY-GFCCVEGCSA-N	385.092	4.875	0	1	GJAF	
CCO/C=C(/C(=O)OCC)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587098999	WRPRGHRHIKOLDR-CPNJWEJPSA-N	387.435	4.695	0	1	GJAF	
N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(OC(F)(F)F)cc2[nH]1	587114591	UZGKFDOODUHMSL-LBPRGKRZSA-N	389.299	4.723	0	1	GJAF	
Cc1c(-c2cc3c4c(cccc4n2)CC3)cnn1-c1ccc(C(F)(F)F)cn1	587210020	AWBNIHQDIGHGIO-UHFFFAOYSA-N	380.373	4.908	0	1	GJAF	
Cc1cccc(NC(=O)C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587513613	SOZCDHKPWFDBFZ-XMMPIXPASA-N	377.484	4.935	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2nc(Cl)ccc12	587552826	STDGLLYWZFWUQU-FXAWDEMLSA-N	392.798	4.625	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCOc1cc(Cl)ccc12	587553194	UGLNEBVOVGGIPG-SIKLNZKXSA-N	394.810	4.685	0	1	GJAF	
O=C(c1sccc1Cl)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587660362	BNQQFNGVVHQHDC-UHFFFAOYSA-N	384.819	4.606	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3c(F)cc(F)cc32)N1	587738445	OLBXARQNRYQTNB-NIVTXAMTSA-N	382.223	4.590	0	1	GJAF	
Cc1cc(/C=C/[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C)n1	587769919	HBFSJYDQUPFMFH-UXDCPWGTSA-N	375.285	4.889	0	1	GJAF	
CO[C@H](C)c1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587792180	LPIRRNHGFZPEFV-CLUVUEOHSA-N	378.285	4.919	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCCCCC(=O)O)N1	587830185	TXUUGFBDTFXOGN-XIKOKIGWSA-N	386.305	4.763	0	1	GJAF	
CCC[C@]1(c2ccc(O)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587831555	IASOEXGYGLSSEC-HXPMCKFVSA-N	378.285	4.872	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nc2ccc(OC)cc2cc1C	587871146	BJDBFUZDGCPROT-UHFFFAOYSA-N	377.419	4.942	0	1	GJAF	
Cc1cn(-c2ccc3c(c2)CCc2ccc(Cc4ccc(F)cc4)nc2C3=O)cn1	653709047	PIRCMEXOPRAHHM-UHFFFAOYSA-N	397.453	4.635	0	1	GJAF	
c1ccc(-c2cccc3c2[C@]2(CCCc4nn(-c5ccccc5)nc42)NCC3)cc1	962658597	DHTXSJKMIJCBQI-SANMLTNESA-N	392.506	4.660	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccn2-c2cccc(C(=O)OC)c2)N1	962960177	WBSNPNLTVOJXOJ-MZNJEOGPSA-N	399.494	4.759	0	1	GJAF	
C[C@H](Oc1ccc(CC[C@@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)cc1)C(=O)O	963108536	XTBVUTIYIACOHB-UXSWERMXSA-N	397.490	4.546	0	1	GJAF	
Cc1cccc([C@H]2c3cccc(Br)c3CCN2C)c1OC(F)F	963289069	IUIUPYVCIMLSBQ-MRXNPFEDSA-N	382.248	4.936	0	1	GJAF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]3CCC4=C(CNC4=O)[C@]3(C)[C@@H](O)C[C@@H]12	2356798099	OWPJQTKOJMIZBS-CLQVAKIRSA-N	385.592	4.843	0	1	GJAF	
CCC[C@H](CC(=O)O)c1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@@H](C)[C@H](C)C2=O	13382647	MXFUJXIOAUPXPT-RWMBFGLXSA-N	388.460	4.535	0	1	GJAF	biogenic
COc1ccc2oc(Cc3ccccc3)c(CCNC(=O)c3ccco3)c2c1	13474357	GXQZSRBRAAKMQM-UHFFFAOYSA-N	375.424	4.598	0	1	GJAF	
O=C(Nc1csc(Cc2c(Cl)cccc2Cl)n1)NN1CCCCCC1	13553601	WICHEWMMXFCTKI-UHFFFAOYSA-N	399.347	4.953	0	1	GJAF	
O=C(Cc1ccccc1)Nc1nc2ccccc2c2cn(-c3ccccc3)nc12	13672253	CDNARFKYCLHRDR-UHFFFAOYSA-N	378.435	4.755	0	1	GJAF	
C[C@H]1S[C@@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N(CC(=O)O)C1=O	27769134	FHEUMYJRDUHANH-SZNDQCEHSA-N	399.512	4.824	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)C1CCCCC1	28948904	LWGKDNSBIOCANF-UHFFFAOYSA-N	396.874	4.655	0	1	GJAF	
Cc1c(Cl)cccc1S(=O)(=O)N1CCCCC(c2cccc(Cl)c2)=N1	40566802	KPEJRQRXMVAEHT-UHFFFAOYSA-N	397.327	4.881	0	1	GJAF	
O=C(OCC1CCCCC1)c1cc(CO)cc(C(=O)OCC2CCCCC2)c1	40891757	SSAHWHVXUIAWRZ-UHFFFAOYSA-N	388.504	4.653	0	1	GJAF	
CC(C)(C)c1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)cc1	66148154	OOPUNEBLXMQCPI-UHFFFAOYSA-N	376.250	4.697	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(NC2CCCC2)nc1-c1ccccc1	82132262	MZSWVNZCRWBOEE-UZLBHIALSA-N	378.520	4.807	0	1	GJAF	
CC(=O)N[C@@H](C)CCc1ccc(Oc2ncc(OC(C)C)cc2Cl)cc1	96167493	HLIBVWAIQKHSNO-AWEZNQCLSA-N	376.884	4.772	0	1	GJAF	
CC1CCN(c2cccc(-c3c[nH]c4ccc(-c5nnc(N)s5)cc34)n2)CC1	145426542	KIVJUGCLEZDIID-UHFFFAOYSA-N	390.516	4.567	0	1	GJAF	
COc1ccc(OC)c(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)c1	299830891	YWXSEZVUTCEGSS-UHFFFAOYSA-N	390.439	4.517	0	1	GJAF	
Cc1ccc(-n2cnnc2SCc2nc3ccc(F)c(C)c3[nH]2)cc1Cl	586967712	DKEAOFHBXMZRBU-UHFFFAOYSA-N	387.871	4.845	0	1	GJAF	
CCOC(=O)c1cc(Br)c2nc(-c3cc4c(s3)CCC4)[nH]c2c1	587033784	MTFWSFKTIHYSGM-UHFFFAOYSA-N	391.290	4.719	0	1	GJAF	
C=CC(=O)Oc1ccc([C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587403412	LWOXQLNYKWZBRI-RUZDIDTESA-N	399.446	4.578	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3nc(-c4ccccc4)sc31)O2	587414605	NEKJKTQNFLHLOT-QFIPXVFZSA-N	376.481	4.898	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccn1-c1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O	587418888	BLFSFVGQTDELHV-KKSFZXQISA-N	399.368	4.993	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](/C=C\N(C)C)(c1cccc(Cl)c1)CC2=O	587458719	BRWHCURRPISUBB-GJCOWUBNSA-N	385.891	4.934	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c3ccnc(C(F)(F)F)c13)CC2=O	587463818	CMCDIYGQAVSNPR-MRXNPFEDSA-N	390.361	4.946	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2CC3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@H]2C1	587518495	JLWYICSTKWTRTO-IRXDYDNUSA-N	397.515	4.546	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCc1c(Cl)cccc12	587554290	WYVMRPCLWUNHTJ-DENIHFKCSA-N	378.811	4.849	0	1	GJAF	
Cc1nccn1-c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587579525	UQJXPQXJJSVTLX-XUZZJYLKSA-N	398.418	4.589	0	1	GJAF	
Cc1cc(Cl)cc2c(C3OCCO3)c([C@@H](C)NC(=O)OC(C)(C)C)[nH]c12	587627029	LXEHFZQDUMYOGQ-LLVKDONJSA-N	380.872	4.761	0	1	GJAF	
CSc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccc(S(C)(=O)=O)cc12	587648819	BHKUIFHLZFEZEC-UHFFFAOYSA-N	385.432	4.979	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(COc3ccc(Cl)cc3C2)N1	587695883	JRBUYYRBVRGHMI-YPMLDQLKSA-N	396.687	4.606	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)ccnc2Cl)N1	587703839	HNLWYLPOMNDRLP-JKYUHCHBSA-N	390.083	4.914	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cccs2)(C(F)(F)F)N1	587708736	DDKBVTSDSQWAAU-RTHLEPHNSA-N	394.231	4.990	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ncc(F)cc2Cl)N1	587734329	QPBVNFFYWIJSGX-PWJLMRLQSA-N	387.655	4.573	0	1	GJAF	
CCC[C@]1(c2cn(CC)nc2C)N[C@H](C)Cc2ccc(F)c(Br)c21	587758150	PZYDZQCHBGJLFX-CWTRNNRKSA-N	394.332	4.691	0	1	GJAF	
Cc1nn(C2CCCC2)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587763950	NMTWCDOHYHUZIF-NSPYISDASA-N	392.316	4.832	0	1	GJAF	
CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587801163	JEGPRTYRGPVHPD-CWTRNNRKSA-N	378.285	4.919	0	1	GJAF	
COc1c(C)cccc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587809580	UJCGJBYZJRVUTN-CWTRNNRKSA-N	378.285	4.703	0	1	GJAF	
CCCn1cc([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cn1	961782505	YLTPFGWGBBITKV-NRFANRHFSA-N	396.535	4.534	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)Nc2ccccc2F)n(C[C@H](O)c2ccccc2)n1	1772601263	DXLKHTBNQVTOHR-SFHVURJKSA-N	396.466	4.697	0	1	GJAF	
CCN(CC)CCCN=c1[nH]c(/C=C/c2ccc(F)cc2)nc2ccc(F)cc12	1857571104	FQUZLGUSXLKHRK-MDWZMJQESA-N	396.485	4.644	0	1	GJAF	
CCCCC[C@H]1OC(=O)c2cc(ccc2C)Oc2c(O)cccc2C=C[C@H]1O	2356674347	FAXYTGRENYUAJU-TZIWHRDSSA-N	382.456	4.986	0	1	GJAF	
Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(Cc4cccnc4)C3)c2)c1	12307609	PPNIAHJJYPPVSV-HSZRJFAPSA-N	385.511	4.908	0	3	GJAF	
CCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OCC)cc32)cc1	8581700	XBSITUDHRGZYHA-UHFFFAOYSA-N	391.496	4.979	0	1	GJAF	
COc1ccc(C(=O)Sc2ccc3c(c2)[C@]2(C)CCN(C)[C@H](C3)[C@@H]2C)cc1	29394253	RYRZMIGHTQNOPF-PNDGYVOYSA-N	381.541	4.782	0	1	GJAF	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO	32840938	DFRRSBYSSXKROX-GABUGCEHSA-N	376.537	4.805	0	1	GJAF	endogenous,in-man
CC(C)=CCN1C(=O)[C@]2(OCCC=C[C@@H]2C)c2c(Br)cccc21	66136343	GVCCEGZEHHOPNX-IFXJQAMLSA-N	376.294	4.570	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2cccc(C)c2)n1	82147002	FHDNYLSZHZFXFR-BZSNNMDCSA-N	380.536	4.781	0	1	GJAF	
Clc1ccc2nc(Nc3nnc4sc(-c5ccccc5)nn34)sc2c1	98084866	NJAJNFRBCRBPKW-UHFFFAOYSA-N	384.877	4.860	0	1	GJAF	
COc1cc2sc(-c3c([C@@H]4C[C@H]4c4ccccc4)n[nH]c3N)nc2cc1F	114399625	NOWPDVBJSWLRTD-NWDGAFQWSA-N	380.448	4.687	0	1	GJAF	
CN1[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](Oc1ccc(Cl)cc1)c1ccccc1)C2	136524273	MFGUAQRJLYGSPH-OPYAIIAOSA-N	385.891	4.629	0	1	GJAF	
COc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2	211192174	OXGXATQSXZRKSZ-UHFFFAOYSA-N	384.483	4.920	0	1	GJAF	
CCCCCc1cc(O)c(C[C@@H]2O[C@@]2(C)CCC=C(C)C)c(O)c1C(=O)O	238744257	XRQGOISNAXRYET-AVRDEDQJSA-N	376.493	4.975	0	1	GJAF	
CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2cc(N)c(N)cc2[nH]1	586982785	PXKDTHMPWCVJKV-ZDUSSCGKSA-N	387.325	4.862	0	1	GJAF	
CCOC(=O)Cc1nc2ccc(O)c3c2c(c1C1CCC1)-c1ccccc1C3=O	586989859	RROZDJNOMSPPFI-UHFFFAOYSA-N	387.435	4.525	0	1	GJAF	
O=C(Cc1ccsc1)N1[C@H](c2nc3cccc(F)c3[nH]2)C[C@H]2CCCC[C@@H]21	587024538	BHOIXVDIVYINFT-JLSDUUJJSA-N	383.492	4.838	0	1	GJAF	
COc1ccc(O)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348007	GDRPAFQTDZXLRT-FYYLOGMGSA-N	394.398	4.520	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Br)cc1)(c1ccco1)O2	587372144	ODDCDNADQWPMSP-HXUWFJFHSA-N	398.256	4.842	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1nc3ccccc3[nH]1)(c1cccs1)O2	587414261	SKSNYGYFIBBDOV-QFIPXVFZSA-N	389.480	4.618	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OCc4ccccc4)c(F)c1)[C@@H](C2)C3=O	587425260	AVLGCCQFVDKCGC-MHECFPHRSA-N	390.410	4.902	0	1	GJAF	
O=C(O)CCC[C@@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587500952	FBLUCGWBHTVCTR-QHCPKHFHSA-N	382.431	4.820	0	1	GJAF	
Cc1nc(COc2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)no1	587522356	DWTFUVMTESEUCH-OAQYLSRUSA-N	390.439	4.542	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)nc(Cl)c1	587552326	QEYQKFZZBNPXDU-LPHOPBHVSA-N	388.206	4.797	0	1	GJAF	
CCOc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OC	587597283	QNOXZADHYKSYBW-AUSIDOKSSA-N	392.407	4.502	0	1	GJAF	
COc1ccc(CC[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587805432	FANKZMTZLMYHMV-BUXKBTBVSA-N	378.285	4.805	0	1	GJAF	
COc1c(Cc2ccccc2)cc(O)n1-c1cc(F)c(Br)cc1F	587943749	OYFFWTVRIXWQON-UHFFFAOYSA-N	394.215	4.823	0	1	GJAF	
C[C@]1(c2ccc(Cl)cc2Cl)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962729241	HHVZWUIWQJOMDM-RDJZCZTQSA-N	388.216	4.903	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCO[C@@H](c3ccc(OC)cc3)C2)N1	962943988	DWTLNHIHDLEHTK-CUHUQNRHSA-N	376.500	4.848	0	1	GJAF	
CCCCCc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1	963227050	FIRHZPBDKZKPJY-UKILVPOCSA-N	388.511	4.830	0	1	GJAF	
CC(=O)c1c(O)c(CC=C(C)C)c2c(c1O)C[C@H]([C@@](C)(O)CCC=C(C)C)O2	2356430765	QAPHTUIJTLLALQ-JPYJTQIMSA-N	388.504	4.610	0	1	GJAF	
CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@H](C)NC(C)=O)CC[C@@]2(C)[C@@H]4CC[C@H]3C1	2356647519	AJFJMBCNNIIUIR-CWNZCLLUSA-N	386.624	4.902	0	1	GJAF	
CCCNC(=O)c1oc2ccc3c(c2c1C)C(=O)C[C@](C)(c1ccc(F)cc1)O3	6808042	OFAPHEWQIZEGMY-HSZRJFAPSA-N	395.430	4.901	0	1	GJAF	
CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cccc(Cl)c2[C@H]1O3	13474860	QVRAVHDSUQELII-OAQYLSRUSA-N	396.874	4.756	0	1	GJAF	
Cc1cccc(Cl)c1Nc1nc2ccc(NCCN(C)C)cc2n2cncc12	13860319	IUSJMTQHZYUROI-UHFFFAOYSA-N	394.910	4.561	0	1	GJAF	
COc1c(CC=C(C)C)cc2c(c1OC)OC[C@@H]1c3cc4c(cc3O[C@H]21)OCO4	14613159	XWPFSIAQJJWHLN-IIBYNOLFSA-N	396.439	4.551	0	1	GJAF	biogenic
O=C(O)c1c2c(nc3ccc(F)cc13)-c1ccc(-c3nccs3)cc1CC2	26846269	YCMOPLZNEBCFEK-UHFFFAOYSA-N	376.412	4.961	0	1	GJAF	
CCOc1c(NC(=O)N2CCOCC2)ccc2c1c1ccccc1n2C(C)C	27109286	FCQZLKZHAWYZED-UHFFFAOYSA-N	381.476	4.638	0	1	GJAF	
CN1Cc2cc(OCCCN3CCCCC3)ncc2[C@@H](c2ccc(Cl)cc2)C1	28883006	FLZMPXADQFZKGE-JOCHJYFZSA-N	399.966	4.567	0	1	GJAF	
COc1ccc(OCCCCOc2c3ccoc3cc3oc(=O)ccc23)cc1	35931668	ZYOVEJGRCLORCP-UHFFFAOYSA-N	380.396	4.786	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(NC(=O)[C@@H]2CCCC[C@H]2C)cc1C(F)(F)F	45302796	FBKXSVQEAVSDMU-RDTXWAMCSA-N	398.469	4.611	0	1	GJAF	
COc1cc(C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C/[C@@H](O)[C@@H]2C(C)C)ccc1O	64732145	OLJDCWYDXLXFJK-JYDMFUBUSA-N	388.504	4.636	0	1	GJAF	
O=C(Nc1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1	72179322	GUMUZLCLLWJBPF-UHFFFAOYSA-N	399.454	4.696	0	1	GJAF	
CCCCN(CC)c1nc(NCc2ccco2)nc(Oc2ccc(OC)cc2)n1	82066963	PQDVPPAPYFZAPG-UHFFFAOYSA-N	397.479	4.504	0	1	GJAF	
Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4ccccc4)cn3)cn2)ccn1	116940316	OZRNKXFMUVNVFC-UHFFFAOYSA-N	380.451	4.695	0	1	GJAF	
O=C(c1ccc(Cl)cc1)[C@@H]1c2c(c(O)n(-c3ccccc3)c2O)[C@H]2CCCN12	169688645	JYLRYJNYVUVJKT-APWZRJJASA-N	394.858	4.616	0	1	GJAF	
O=C(NCc1cccs1)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1	198390763	XPNILBRDAXGICK-UHFFFAOYSA-N	382.435	4.959	0	1	GJAF	
CC(=O)c1ccc(COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)cc1	212171983	ONMACCCGOWGGKK-UHFFFAOYSA-N	391.446	4.914	0	1	GJAF	
C[C@@H]1[C@@H](O)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@@H]5COC(=O)C5)CC[C@@]2(C)[C@@H]4CC[C@@H]13	255219708	IKMZTNDBPDBMFA-DWNHMPQJSA-N	386.576	4.959	0	1	GJAF	
Cc1nc(-c2ccccc2)sc1CNc1ccnc(NCc2ccco2)n1	299858735	GSXNSCYGXFIGDO-UHFFFAOYSA-N	377.473	4.726	0	1	GJAF	
Cc1cc(NCc2ccccn2)n2ncc(-c3ccc(C(F)(F)F)cc3)c2n1	473147434	FAYJZGFJUXTPAR-UHFFFAOYSA-N	383.377	4.731	0	1	GJAF	
Cc1c(Br)cnc2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c12	587068257	NUBNQMRGYLTBQP-UHFFFAOYSA-N	388.656	4.739	0	1	GJAF	
Fc1cc(Cl)cc2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)[nH]c12	587077773	ZTQIJYHVHFCRBC-UHFFFAOYSA-N	377.206	4.844	0	1	GJAF	
N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(Cl)c(F)c(F)c2[nH]1	587111797	BCPQOPFDVIKQDA-JTQLQIEISA-N	375.728	4.756	0	1	GJAF	
C[C@H](c1nc2ccnc(Cl)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128635	CYAWHWDJKPYJRA-SCSAIBSYSA-N	382.148	4.946	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cccc(F)c4[nH]3)cc2F)c1	587143509	GMWYJWGSKZBWPR-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cc3c(cc2[nH]1)NC(=O)CC3	587247685	QGGUOUHEULDNJR-UHFFFAOYSA-N	398.466	4.862	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc(/C=C/c4ccc(N)cc4)[nH]c3c2)cc1	587251421	GSHNPJIGBZWWRS-YIXHJXPBSA-N	385.423	4.894	0	1	GJAF	
C[C@]1(c2ccc(O)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587337207	UZFNTNGJZYCIEX-RBBKRZOGSA-N	382.362	4.650	0	1	GJAF	
C[C@@]1(c2c[nH]c3nccc-3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587345690	JTKKKRKEDXRGTO-OFNKIYASSA-N	388.398	4.634	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](Cc1ccc(F)c(F)c1)(c1ccccc1)[C@@H](C2)C3=O	587426000	JUDBLALYFZAPNU-UUOWRZLLSA-N	392.401	4.859	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1ccccc1CC)CC2=O	587471548	SYWAWBGBJAPOBH-QHCPKHFHSA-N	381.472	4.660	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1ccc(C)c(C)c1)CC2=O	587489013	MAILOMCTFMGAQY-QHCPKHFHSA-N	382.456	4.687	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc(Cl)cc1Cl	587552185	OFQFRMKUXJBEQH-APWZRJJASA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1csc(-c2ccco2)n1	587609816	DPTYUDYYQXYHIX-XLIONFOSSA-N	391.404	4.812	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F	587726629	YLQVHXXNLKCUOR-YPMLDQLKSA-N	382.248	4.750	0	1	GJAF	
CC(=O)[C@H](c1ccccc1)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587813204	NELKTEYECJMGIC-LCIZUOBNSA-N	390.296	4.710	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)c1cccc3cccc2c13	587825271	CHHIGBDQWOOOOO-WSVYEEACSA-N	396.259	4.716	0	1	GJAF	
CS(=O)(=O)Nc1ccc(-c2csc(Cc3ccc(F)cc3Cl)n2)cc1	587924013	YRGXAUGUUPZVBM-UHFFFAOYSA-N	396.896	4.565	0	1	GJAF	
CNc1ccccc1[C@]1(C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962647972	VTGSLZUINUCLEX-NVQXNPDNSA-N	383.539	4.739	0	1	GJAF	
COc1ccc(C)cc1-c1cccc([C@H]2NCCc3c2c(C(C)C)nn3C)c1	962914097	ROPXHFGLNDMZKI-XMMPIXPASA-N	375.516	4.763	0	1	GJAF	
Cc1[nH]c2ccccc2c(=O)c1CC[C@@]1(C)c2c(F)cccc2C[C@@H]2CCCN21	963098546	IKHOEUWVQGUZLL-BVZFJXPGSA-N	390.502	4.844	0	1	GJAF	
Fc1cccc2c1[C@@](CC1OCCO1)(c1ccc(Cl)cc1)N1CCC[C@@H]1C2	963117358	YXNQJWHPOZUBFB-XMSQKQJNSA-N	387.882	4.506	0	1	GJAF	
Cc1ccc2c(c1)C(NC1CCN(Cc3ccccc3)CC1)=Nc1cccnc1N2	13492088	ZHPMNMWRUKIBHQ-UHFFFAOYSA-N	397.526	4.780	0	1	GJAF	
C=C/C(=C\CO[P@](=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C	13557430	VLCGYUMYXVRSKX-NCZFFCEISA-N	394.341	4.798	0	1	GJAF	
COc1ccc(CCCCNCCOc2cc(F)cc3c2O[C@@H](C)CC3)cc1	13780378	CCRODVWJKKAJHU-KRWDZBQOSA-N	387.495	4.539	0	1	GJAF	
COc1c2c(cc3c1[C@H](OC)[C@@H](OC)[C@@H](c1ccccc1)O3)OC(C)(C)C=C2	14885807	KJAYHWJUSXOBJV-HJNYFJLDSA-N	382.456	4.716	0	1	GJAF	biogenic
COc1ccc(CN2Cc3ccccc3O[C@H](c3ccccc3OC)C2)cc1O	19637928	FQQWOZZOFWOYHD-DEOSSOPVSA-N	391.467	4.545	0	1	GJAF	
O[C@@H](CCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12	26978740	VDHDMUDOZMDKBK-QFIPXVFZSA-N	387.523	4.655	0	1	GJAF	
COc1ccc2c(c1)Oc1ncnc(Nc3cccc(Br)c3)c1NC2	28570960	VQWKLJQKUJWIKG-UHFFFAOYSA-N	399.248	4.709	0	1	GJAF	
Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(Cc2ccccc2)cc1	28890127	CGRNNVQFCDLQJU-UHFFFAOYSA-N	398.466	4.833	0	1	GJAF	
CCCCC/C=C\C/C=C/C/C=C\C/C=C\CCCC(=O)N(CCO)CCO	38146551	HVEFQBBVYPUGOM-MLFLMRJSSA-N	391.596	4.945	0	1	GJAF	
O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1OCCc1ccc2ccccc2c1	38466552	IWLZOZCKKUEBQR-MDZDMXLPSA-N	398.462	4.804	0	1	GJAF	
C[C@@H](Oc1ccccc1Cl)C(=O)N(C[C@H]1CCCN1)c1ccc(Cl)cc1	40949419	FWAXUBVNPCNDCQ-GDBMZVCRSA-N	393.314	4.546	0	1	GJAF	
C[C@]1(CCc2ccccc2)NC(=N)NC(=N)[C@H]1c1ccc(Cl)c(Cl)c1	45194983	ADXQHNLSBREFSE-VQIMIIECSA-N	375.303	4.573	0	1	GJAF	
CN(C)c1ccc(NC(=O)Nc2ccnc3ccccc23)cc1Br	45201214	LBSNNKIFUVALJB-UHFFFAOYSA-N	385.265	4.707	0	1	GJAF	
CCN(CC)C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	72105466	RZUQUXRCHDROEO-DIPHUWLNSA-N	375.597	4.671	0	1	GJAF	
C[C@@]1(CCOC(=O)c2ccccc2)Cc2ccccc2CN1C(=O)c1ccccc1	72184033	QYDWBHLVXVIYIM-AREMUKBSSA-N	399.490	4.891	0	1	GJAF	
O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)C[C@H]2c2cccs2)=N1	84669383	XIGFRXVOTOLUQJ-ZDUSSCGKSA-N	396.324	4.835	0	1	GJAF	
O=C(c1ccc2c(-c3cnc4ccc(F)cn34)c[nH]c2c1)N1CCCCCC1	115951362	OYFDSVYUUABMAR-UHFFFAOYSA-N	376.435	4.638	0	1	GJAF	
CC(C)C(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1	167898721	IJNKZBWBCBRCNS-UHFFFAOYSA-N	389.499	4.506	0	1	GJAF	
Cc1ccc(-c2nnc(-c3cccc(NC(=O)CCCCCCCO)c3)o2)cc1	169353050	XDCCOTKJIJCVLR-UHFFFAOYSA-N	393.487	4.983	0	1	GJAF	
CC1=Nc2nc3ccccc3n2[C@@H](c2ccco2)[C@H]1C(=O)Nc1ccc(F)cc1	169724314	VRXAOUYMQGHMEO-PMACEKPBSA-N	388.402	4.719	0	1	GJAF	
Cc1ccc(-c2nnc(SCc3nc4cc(Cl)cc(C)c4[nH]3)n2C)cc1	586965672	USELKWUNFIFWLL-UHFFFAOYSA-N	383.908	4.921	0	1	GJAF	
CCOc1cc(/C=C\c2nc3c(C)ccnc3[nH]2)cc(Br)c1OC	586978308	NVTIPIRJBAAIAC-WAYWQWQTSA-N	388.265	4.607	0	1	GJAF	
Cc1cc(Br)ccc1OCc1nc2cc(C(F)(F)F)cnc2[nH]1	586980991	IONUYQHGYYTWGJ-UHFFFAOYSA-N	386.171	4.627	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@H](C(=O)C(F)(F)F)CCC3	586986504	MMBYRPHBBUXEKS-ZDUSSCGKSA-N	397.352	4.703	0	1	GJAF	
O=C(Nc1ccccc1)Nc1nc(Cc2nc3ccc(F)c(F)c3[nH]2)cs1	587019676	UAIHMHIXZKSBHA-UHFFFAOYSA-N	385.399	4.532	0	1	GJAF	
CN(C)CCOc1ccc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2c1	587055158	TVFCZDHYJBQFAH-TWGQIWQCSA-N	376.287	4.981	0	1	GJAF	
CN(C)C(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc2c1	587083667	FOWRXMLXECXSHJ-UHFFFAOYSA-N	376.847	4.647	0	1	GJAF	
O=C(O)c1ccc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c2c1	587121552	CDKFCBUEPAJEHO-UHFFFAOYSA-N	382.363	4.593	0	1	GJAF	
CCn1cc([C@]2(CC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1	587339148	FGRMJSJYKJUIKY-GGAORHGYSA-N	394.446	4.721	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(Cc3[nH]c4ccccc4c3C2)[C@@H]1c1ccc(F)cc1	587345693	JVCVILRKULURFA-ILBGXUMGSA-N	399.421	4.909	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCOc3ccccc32)[C@@H]1c1ccc(F)cc1	587355142	CLUQEMJAOJYWHF-GGAORHGYSA-N	376.383	4.568	0	1	GJAF	
COc1cc2cc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c(Cl)nc2cc1OC	587380901	XVOHSCNKRLXIKY-QGZVFWFLSA-N	398.846	4.503	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CN(C(C)C)C(C)C	587388181	XGYPPOTZSMDPFQ-QHCPKHFHSA-N	396.531	4.911	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(OC)c1OC(F)F)CC2=O	587467358	TYWHEKXQPXUHPC-QGZVFWFLSA-N	378.371	4.661	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCc1ccc(Cl)nc12	587553738	VMLJMEDKHARKJZ-PGRDOPGGSA-N	393.826	4.634	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCOc1cc(F)ccc12	587569082	KFMJRUMSCGVNFQ-NFBKMPQASA-N	392.382	4.561	0	1	GJAF	
CC(=O)[C@@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587698240	ITFNFJFHALFQJC-YPMLDQLKSA-N	396.687	4.608	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4cc5c(cc4[nH]3)OCCCO5)c2)cc1O	587785578	CDLAFNJHHPWGBT-UHFFFAOYSA-N	388.423	4.772	0	1	GJAF	
CCOC(=O)[C@H]1CC[C@H]([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1	587800740	YRSWRKYSHSKWGY-PAKFGRKTSA-N	398.316	4.533	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cccc(C=O)c2)(C2CC2)N1	587815341	LRYCZKOGQXTQII-MPBGBICISA-N	388.280	4.589	0	1	GJAF	
CC[C@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21	587833931	IXVJLAPFRFQSDM-JEOXALJRSA-N	392.268	4.505	0	1	GJAF	
CS(=O)(=O)c1ccc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c2c1	587949843	LIWAVYIVBGCJBA-KAMYIIQDSA-N	390.464	4.929	0	1	GJAF	
O=C([C@@H]1Cc2ccccc2[C@@H](c2c(F)ccc(Cl)c2Cl)N1)C(F)(F)F	962732068	WJYZGSJLQCTKMT-WFASDCNBSA-N	392.179	4.868	0	1	GJAF	
Nc1ccccc1NC1=C[C@]2(C[C@@H](c3ccccc3)C1)NCCc1ccc(O)cc12	963339710	AXGFMCLIDNWVQP-FNZWTVRRSA-N	397.522	4.889	0	1	GJAF	
CCCCNC(=O)c1cccc(-c2cnc3ccc(-c4cccs4)nn23)c1	1857640127	DPQBGROUKJGECZ-UHFFFAOYSA-N	376.485	4.655	0	1	GJAF	
O=c1c(-c2ccc(O)cc2)c(Sc2ccc(O)cc2)oc2cc(O)ccc12	3938351	LEPQJMJRRWZPKD-UHFFFAOYSA-N	378.405	4.728	0	1	GJAF	
O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1O	13761282	VDWHUQDPOAEGNJ-AATRIKPKSA-N	391.210	4.530	0	1	GJAF	
O=C(c1ccccc1)N(C(=S)OCCOc1ccccc1)C1CCCCC1	27871005	HKYJZRVRVZRMGW-UHFFFAOYSA-N	383.513	4.842	0	1	GJAF	
COc1ccc(Cn2cnc3c(-c4ccco4)nc(-c4ccccc4)nc32)cc1	28877852	WZWCIZNZTGALRF-UHFFFAOYSA-N	382.423	4.810	0	1	GJAF	
O=C(c1ncc(-c2ccccn2)o1)[C@@H]1Cc2ccc(OCc3ccccc3)cc2C1	71319210	LHVSFPGUDMWCAO-HXUWFJFHSA-N	396.446	4.913	0	1	GJAF	
O=C(CNc1nc(-c2cccc(C(F)(F)F)c2)cs1)NCc1ccccc1	82192093	XQLNSHUJFAQYMA-UHFFFAOYSA-N	391.418	4.557	0	1	GJAF	
c1ccc(-n2cc(-c3ccnc4cc(OCCCN5CCCC5)ccc34)cn2)cc1	84596415	VLRCXMWQAGVTGT-UHFFFAOYSA-N	398.510	4.952	0	1	GJAF	
CC(C)(Oc1ccc(COc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O	95559517	BTZOLPOBEGTORZ-UHFFFAOYSA-N	390.435	4.739	0	1	GJAF	
COC(=O)C1=CN(Cc2ccccc2)C=C[C@H]1c1cccc(Br)c1	95583078	LZPGPXQNSNWUAG-SFHVURJKSA-N	384.273	4.619	0	1	GJAF	
CCSc1nc(N)c2c(-c3ccc(OC)cc3)c3c(nc2n1)[C@H](C)CCC3	96906378	USQOWZKWOPNWII-GFCCVEGCSA-N	380.517	4.834	0	1	GJAF	
Cn1nc(-c2ccccc2)cc1-c1ccc(C(=O)Nc2c(F)cncc2F)s1	142662437	CHDDORXKKCJWIV-UHFFFAOYSA-N	396.422	4.741	0	1	GJAF	
CC(C)c1noc(N2CCC(CCCNc3ccc4c(O)coc4c3)CC2)n1	169727987	AMWYMLAYBOISQB-UHFFFAOYSA-N	384.480	4.754	0	1	GJAF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1	586880093	MLAGJFKYHZLENQ-UHFFFAOYSA-N	386.407	4.675	0	1	GJAF	
Cc1c(Br)cc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2c1C	587044586	ZJJRGCWPYRISTG-UHFFFAOYSA-N	388.290	4.653	0	1	GJAF	
Oc1nc(O)c2nc(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)[nH]c2n1	587073005	CDNVLEHPUDIZGN-QINSGFPZSA-N	392.846	4.591	0	1	GJAF	
FC(F)(F)c1nc(Cl)[nH]c2nc(C3(Cc4ccc(Cl)cc4)CC3)nc1-2	587073031	DAZPFHNQWMFKRU-UHFFFAOYSA-N	387.192	4.904	0	1	GJAF	
COc1nccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12	587158083	DOYDGRZLWRVZJZ-GOSISDBHSA-N	383.810	4.927	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCCc3c[nH]cc32)[C@H]1c1ccc(F)cc1	587348191	QTCHHYQOESVJEK-GMAHTHKFSA-N	377.415	4.840	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CN1CCC[C@@H](C)C1	587392754	CVLITNFSWCTOQG-CMJOXMDJSA-N	394.515	4.524	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@H](c3ccccc3O)Oc3ccccc31)O2	587407771	FAOMASBWDYDJLY-VWNXMTODSA-N	387.435	4.667	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@H](c3ccccc3)Oc3cc(O)ccc31)O2	587413195	QOYDZZYAPPSQIF-VWNXMTODSA-N	387.435	4.667	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CC)(c1cc(F)c(OC)c(F)c1)CC2=O	587465324	HJXXZXVUSKBZGL-NRFANRHFSA-N	376.399	4.902	0	1	GJAF	
CC[C@]1(c2cc(F)c(O)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587553319	AHQWSXOPCYSGAR-XMSQKQJNSA-N	398.361	4.643	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCC[C@H](C(F)(F)F)C2	587558334	WLVJOSNYZOMVMA-XGINMYPSSA-N	378.346	4.845	0	1	GJAF	
O=C(c1ccc2ccccc2c1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587603860	RWZLFWHWXKDVIC-PXDATVDWSA-N	396.398	4.759	0	1	GJAF	
COCC[C@]1(c2ccc(F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587733781	SJNZCDVJJAONIT-HXPMCKFVSA-N	396.275	4.542	0	1	GJAF	
CCC[C@@]1(c2ccc(N)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587746389	MUYCJHNXNXAFER-BLVKFPJESA-N	377.301	4.748	0	1	GJAF	
COc1cccc2c1C[C@]1(CC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587809514	QSBNVXCXMUGSCV-ODXCJYRJSA-N	390.296	4.515	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)CC3(CCCC3)C2)N1	587817301	JRRIDZFJONQFHA-BLVKFPJESA-N	380.301	4.631	0	1	GJAF	
CCN(CC)c1ncc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)s1	587852521	GUULJKXJGWMVIK-QLJPJBMISA-N	398.345	4.515	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(F)cc1	587864855	MSYBVGGVFHETSU-UHFFFAOYSA-N	378.325	4.795	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccc(F)c(Br)c2[nH]1	587929436	JSGWHCGUUGKLHI-BBATYDOGSA-N	375.241	4.918	0	1	GJAF	
COc1cc([C@@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)ccn1	653670279	KILVVGHEWRHTMH-GFCCVEGCSA-N	377.473	4.638	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](C)(c1cscc1Br)N(C)[C@H](C)C2	962621483	GZWQLIQSSBOWSE-ADLMAVQZSA-N	396.350	4.668	0	1	GJAF	
CC(C)[C@]1(C(F)(F)F)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962962074	VSZSJUUNEMAHQW-INIZCTEOSA-N	381.360	4.770	0	1	GJAF	
CC[C@@H](N[C@@H](C)c1cnc[nH]1)c1ccc(Cl)c(C(=O)c2cccnc2)c1F	1772570074	MMCAIXPOYQOWCP-BLLLJJGKSA-N	386.858	4.630	0	1	GJAF	
Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(F)cc1	1857746951	BCVABNZLQMUWHM-UHFFFAOYSA-N	396.443	4.657	0	1	GJAF	
O=C(Nc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1)c1ccc(F)c(F)c1	1911581305	QHIMOXNPNSMWLG-UHFFFAOYSA-N	388.320	4.748	0	1	GJAF	
CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@@H](C(C)=O)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C	2356481816	ATAITAIVBBHZKI-KKUYUSLDSA-N	387.608	4.573	0	1	GJAF	
CC(C)=CCC[C@H](C)CN1CCC(n2nccc2NC(=O)c2cccnc2)CC1	12612136	IMZSVIAVWOXUHR-IBGZPJMESA-N	395.551	4.550	0	3	GJAF	
CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1	36387552	FYBDQNHVGCMZJG-ZDUSSCGKSA-N	375.387	4.613	0	3	GJAF	
COc1ccc(-c2nc3c(c4c2C[C@H](C)OC4)CN(CCC(C)C)CC3)cc1	7991984	WIMYFPKAIHZHDS-KRWDZBQOSA-N	380.532	4.623	0	1	GJAF	
O=C1C[C@H](CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21	12356226	UUWNMTNBWJAYKN-ZDUSSCGKSA-N	384.476	4.653	0	1	GJAF	
C[C@@H]1CCC[C@@H](C)N1CCCNC(=O)C(C)(c1ccccc1)c1ccccc1	13733923	GDLSUKNDTHWRCC-NHCUHLMSSA-N	378.560	4.762	0	1	GJAF	
CCCC[C@H](Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1)C(=O)OCC	13864250	NMRFIHVJGSKGIV-FQEVSTJZSA-N	396.439	4.666	0	1	GJAF	
CC(=O)O/C=C(/C=C/OC(C)=O)[C@@H](C/C=C(\C)CCC=C(C)C)OC(C)=O	14686394	MSBZHQYYFGFGFP-OOCDQSMNSA-N	378.465	4.525	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN=C4C(C)=C(O)C=C[C@]4(C)[C@@H]3CC[C@]12C	26399578	IFTXEYSAKHQNLU-GJOVVDJESA-N	384.564	4.776	0	1	GJAF	
Cc1ccc([C@H]2CC(c3ccccc3)=NN2c2nc3ccccc3c(=O)n2C)cc1	40872588	GJVGEBNKLKJRMG-HSZRJFAPSA-N	394.478	4.598	0	1	GJAF	
Clc1ccc(N2CCN(CCCCCc3cc4ccccn4n3)CC2)cc1	43073686	JSGXAYKHXNUQAX-UHFFFAOYSA-N	382.939	4.523	0	1	GJAF	
COc1cc(-c2ccc(N[C@@H](C)c3ccccc3)nn2)ccc1-n1cnc(C)c1	72172110	DERVTYVPPIHVAE-KRWDZBQOSA-N	385.471	4.819	0	1	GJAF	
Cc1ccc(-c2c(C)nn3c(NCc4cccnc4)c4c(nc23)CCCC4)cc1	95563778	CAKDEOFXRFPUJW-UHFFFAOYSA-N	383.499	4.899	0	1	GJAF	
COc1ccc(CNc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn12	96933406	BIPWGPASUVKXCY-UHFFFAOYSA-N	391.180	4.676	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccccc1	101922162	GCTAIVHFYUHIFZ-WBFOAEISSA-N	385.489	4.727	0	1	GJAF	
O[C@]1(c2ccccc2)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1	169319859	XGYJKYWVFOUJAD-RGSZASNESA-N	381.519	4.955	0	1	GJAF	
Cc1c(S(=O)(=O)NCc2ccc(-c3ccccc3)cc2)[nH]c2ccccc12	203662712	YLLCXPMUMMITGW-UHFFFAOYSA-N	376.481	4.622	0	1	GJAF	
O[C@@H](COc1cccc(-c2ccc(Cl)cc2)c1)CN1CCc2ccccc2C1	219735899	HVOVBOGMASGPNS-HSZRJFAPSA-N	393.914	4.805	0	1	GJAF	
CC(C)OC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(Cl)c(Cl)c1	253711949	YAFWAMJYNVYDSO-PXCRASPUSA-N	380.315	4.811	0	1	GJAF	
COc1ccc(-c2ccc3ncnc(NC(=O)C4CCCCC4)c3c2)cc1OC	299823080	RYYZPOPEUXCBAG-UHFFFAOYSA-N	391.471	4.833	0	1	GJAF	
O=C1c2ccccc2-c2cc([C@@H]3COc4ccccc4O3)nc3ccc(O)c1c23	586992827	YFSCBJSANZSUSB-NRFANRHFSA-N	381.387	4.664	0	1	GJAF	
Cc1cc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2cc1F	587001098	LEXWAACWIQANJC-NSCUHMNNSA-N	389.224	4.715	0	1	GJAF	
CC(C)COc1cc2nc(-c3cnc([C@@H](C)O)s3)[nH]c2cc1Br	587021982	MUSMJPSERKBBBG-SECBINFHSA-N	396.310	4.537	0	1	GJAF	
COc1cc2nc(COc3ccccc3C3SCCS3)[nH]c2cc1F	587038561	ARJAEUZCAONBOG-UHFFFAOYSA-N	376.478	4.768	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(-c3cc(NC(=O)C(C)C)ccc3Cl)[nH]c2c1	587052039	VSCJMPUKEZLSHP-UHFFFAOYSA-N	399.878	4.583	0	1	GJAF	
Fc1cc2[nH]c(C(F)(Br)Br)nc2cc1C(F)(F)F	587087518	DHHUYFAKOXTDGH-UHFFFAOYSA-N	393.935	4.590	0	1	GJAF	
COc1ccc(NC(C)(C)c2nc3c(Cl)c(Br)cnc3[nH]2)cc1	587201441	MUDAPZHWWVUVSO-UHFFFAOYSA-N	395.688	4.730	0	1	GJAF	
C[C@]1(c2ccc3c(c2)CCN3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587346266	IZODGVZCDFYCSP-LADGPHEKSA-N	389.426	4.774	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCCCF)cc1	587556812	OYEUHWCBHSTJFE-NFBKMPQASA-N	394.398	4.834	0	1	GJAF	
CC(C)(C)[C@@]1(Cc2ccncc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587586273	JUMKORUOGJJYMH-YKSBVNFPSA-N	389.451	4.776	0	1	GJAF	
CCc1ccc(OC)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587596882	WZCRZIGAGYOVSF-ZJSXRUAMSA-N	390.435	4.840	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCCCC2)o1	587599047	YWPOBXXCWABCHF-OFNKIYASSA-N	391.423	4.678	0	1	GJAF	
COc1cccc([C@@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587602446	XSZJKTYKZBRHJM-XUZZJYLKSA-N	388.419	4.668	0	1	GJAF	
Cc1ccc([C@@H]2C[C@@H]2C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1	587660034	MOZBARJRAGTWOF-VXKWHMMOSA-N	398.437	4.955	0	1	GJAF	
CCOc1ccc(C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587803948	YKQGHKHWSZAZSJ-XCLFUZPHSA-N	392.312	4.979	0	1	GJAF	
CCC1(CC)[C@H](OC)[C@H](C)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587814475	ZRXYCTVDXWLDKV-DRBDTANFSA-N	384.333	4.789	0	1	GJAF	
COc1ccc(C[C@H](C)c2nc3cc(C)c(Br)cc3[nH]2)cc1OC	587927374	TVLHSZPJXMGUHD-LBPRGKRZSA-N	389.293	4.997	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(C)cnc2NC(=O)C(C)(C)C)N1	962950695	HUFWMVAHHXKQHQ-BTYIYWSLSA-N	390.531	4.870	0	1	GJAF	
Fc1cccc2c1[C@@H](c1c[nH]c3cc(Br)ncc13)N1CCC[C@H]1C2	963108283	OQWQRUSRURBGRL-HXPMCKFVSA-N	386.268	4.574	0	1	GJAF	
CCCc1c(C)sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C(=O)OC	1857543523	HFKADOYLMDGNMO-UHFFFAOYSA-N	375.534	4.951	0	1	GJAF	
C[C@H](O)CCC/C=C\CCCCCCC/C=C\CCCC(=O)NCC(=O)O	1857590329	AAGLFYPKVPTVAL-XTJPJCGRSA-N	381.557	4.752	0	1	GJAF	
COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)c1	1857593889	HBFNBIUDWKZWTH-DEOSSOPVSA-N	382.463	4.964	0	1	GJAF	
COc1cc2oc(-c3cccc(-c4ccccc4)c3C)nc2cc1CNCCO	1857620291	VHHDHDGZDVIVEH-UHFFFAOYSA-N	388.467	4.561	0	1	GJAF	
NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(Cl)c(Cl)c3)on2)c1F	1857773575	MRWWQMMWOFULQE-UHFFFAOYSA-N	399.180	4.605	0	1	GJAF	
C[C@H](Oc1cc(-c2ccc3nccn3c2)cnc1N)c1cc(F)ccc1Cl	1911578416	YZSNNXCYCHTVRW-LBPRGKRZSA-N	382.826	4.911	0	1	GJAF	
CNC[C@@H](C)CCCCCC(=O)CC(=O)c1ccc2cc(O)c(OC)cc2c1	2356631800	OSIGZFANFJEVKB-INIZCTEOSA-N	385.504	4.502	0	1	GJAF	
CCCCC[C@H]1OC(=O)c2cc(ccc2C)Oc2c(O)cccc2C=C[C@@H]1O	2356674346	FAXYTGRENYUAJU-PZJWPPBQSA-N	382.456	4.986	0	1	GJAF	
Cc1ccc(-c2nc(NC[C@@H]3COc4ccccc4O3)c3ccccc3n2)cc1	752884	RNBQMNKOSTZAPX-GOSISDBHSA-N	383.451	4.857	0	1	GJAF	
Cc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)CC1CCCCC1)CC(=O)N2	2723609	TYMPKBURZYYVDO-XMMPIXPASA-N	376.500	4.836	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCCOC	4214624	RFWRPJMJELWTMU-OALUTQOASA-N	398.906	4.646	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1cccnc1)[C@@H]2O	5597065	GZFIAGMCKJOTMU-NVVIKRRJSA-N	379.544	4.760	0	1	GJAF	
O=[S@](c1ccccc1)c1c(C[S@](=O)c2ccccc2)[nH]c2ccccc12	6582374	AMRCRTWECQWVMW-FTJBHMTQSA-N	379.506	4.642	0	1	GJAF	
O=C(O)c1ccccc1C(=O)c1ccc(Sc2ccccc2F)c([N+](=O)[O-])c1	13275733	GLMLLBRYMCXHKJ-UHFFFAOYSA-N	397.383	4.814	0	1	GJAF	
CCN1CC=C(c2ccccc2)[C@H](C(=O)OCCCCCc2ccccc2)C1	13782829	KITIUYQFZPHNEQ-XMMPIXPASA-N	377.528	4.978	0	1	GJAF	
CCCCCCOC(=O)/C=C/[C@]1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1	13805692	ZCHNHMBJTXBRMA-QESWBJFHSA-N	394.552	4.589	0	1	GJAF	
Fc1ccc(CNc2c(-c3cccc(Br)c3)nc3ncccn23)cc1	20996891	WPEFNGYMQVOTPH-UHFFFAOYSA-N	397.251	4.910	0	1	GJAF	
COc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4[C@H](C)[C@H]4[C@@H](C2)N(C)CC[C@]314	28523038	CQDVKAKVXRIKJR-KVDONSDCSA-N	386.495	4.542	0	1	GJAF	
CCOC(=O)[C@H](C(C)C)N1C(=O)[C@@H](C)S[C@H]1c1ccc(-c2ccccc2)cc1	40475258	LHUSIXKOKHBCOS-BUVFEPMLSA-N	397.540	4.904	0	1	GJAF	
COc1ccc(-c2ncn(C)c2-c2cc(Cl)c(OC)c(OC)c2)cc1F	73140936	STACMLKATMLLLM-UHFFFAOYSA-N	376.815	4.572	0	1	GJAF	
CC1CCN(c2ncc(C(=O)N(C)C3CCCCC3)c(-c3ccccc3)n2)CC1	82132994	QSUAFPUSKIKGEB-UHFFFAOYSA-N	392.547	4.785	0	1	GJAF	
CCCCCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1ccc(OC(F)F)cc1	104115898	FWTFIFQQDOZSNF-CFBLSMTOSA-N	392.406	4.551	0	1	GJAF	
Cc1ccc(N2CCc3ncnc(N[C@H](C)c4cccc(Cl)c4)c3C2)nc1	114996197	IUPSCNROFMBCEW-OAHLLOKOSA-N	379.895	4.569	0	1	GJAF	
O=C(c1ccccc1)N(C1CC1)[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	169324214	ADBSQKLNNOCVSK-CVDCTZTESA-N	385.511	4.534	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2ccccc2F)n1	299887141	YIQANHRRXGGOMG-VCBZYWHSSA-N	384.499	4.802	0	1	GJAF	
FC(F)(F)Oc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1	473152138	SPTZFPQHHPQVTO-UHFFFAOYSA-N	388.389	4.931	0	1	GJAF	
CCOc1ccccc1[C@](N)(c1nc2cc3ccccc3cc2[nH]1)C(F)(F)F	587093333	SNNBIFZVYJINJU-FQEVSTJZSA-N	385.389	4.879	0	1	GJAF	
CC(=O)Nc1ccc(O)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1	587102906	BEGAZECCUURZMX-UHFFFAOYSA-N	380.403	4.777	0	1	GJAF	
Fc1cnc(Cl)c2[nH]c(-c3cc(C(F)(F)F)ncc3Br)nc12	587116477	YMTUHPWUJCIILA-UHFFFAOYSA-N	395.541	4.594	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H](c2nc3ccc(C(C)(C)C)cc3[nH]2)C(F)(F)C1	587132021	HHKNMJRIRAJHRM-CYBMUJFWSA-N	379.451	4.830	0	1	GJAF	
CNc1cccc(-c2cccc(-c3nc4ccc(C(=O)OC)c(OC)c4[nH]3)c2)c1	587233603	UFYRMPCPXOGLST-UHFFFAOYSA-N	387.439	4.734	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3nc(Cl)ccc32)[C@@H]1c1ccc(F)cc1	587327159	FIIAXNYDSXJEGB-IRLDBZIGSA-N	395.817	4.780	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3ccc(Cl)nc32)[C@H]1c1ccc(F)cc1	587331394	QDTGLQLBXBACNM-UGKGYDQZSA-N	395.817	4.780	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3cc(F)c(O)cc32)[C@H]1c1ccc(F)cc1	587338117	SWNCCBJRGSOGBU-JTHBVZDNSA-N	394.373	4.577	0	1	GJAF	
Cc1ccc(-n2nc(C)c([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c2Cl)cc1	587380431	UPARTFOQNHITKE-GOSISDBHSA-N	381.863	4.740	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2Oc2cc(N)ccc21	587473391	TWBYVUOVCVGKMA-DEOSSOPVSA-N	387.435	4.942	0	1	GJAF	
O=C1C[C@@](c2ccc(F)c(F)c2)(C2CCNCC2)Oc2c1ccc1c2CCCC1	587504170	HQKJWXWPSIERCO-DEOSSOPVSA-N	397.465	4.704	0	1	GJAF	
COc1ccccc1-n1cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cn1	587517601	QQUHTSZAWXVQOL-XMMPIXPASA-N	388.467	4.640	0	1	GJAF	
CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1F	587557189	MITXXINLLNZKFA-SIKLNZKXSA-N	380.371	4.633	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(O)c(Cl)c2)N1	587692765	HUSIRBAWYPCMJC-XYZCENFISA-N	384.676	4.745	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(F)c1	587723964	CUBUJPQODMSCCU-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@H]2c2ccccn2)N1	587769514	GOGTVTAVRYBXQW-UHYGZKCKSA-N	375.285	4.680	0	1	GJAF	
COc1cc(OC)c2[nH]c(-c3cc(OCc4ccccc4)ccc3O)nc2c1	587782462	KYFOWMBOBWEYTP-UHFFFAOYSA-N	376.412	4.532	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CCc2ccc3c(c2)CCO3)N1	587834845	MOWRFVKWGNYTBL-CWTRNNRKSA-N	390.296	4.731	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=N)c1cccc(C)n1	587859361	WTHHPNHFRQAUIS-UHFFFAOYSA-N	375.259	4.833	0	1	GJAF	
COc1ccc(C2(c3nc4cnc(C(F)(F)F)[nH]c-4n3)CC3(CCC3)C2)cc1	587936186	SYQKQZBSOIYJFA-UHFFFAOYSA-N	388.393	4.582	0	1	GJAF	
CCO[C@@H](C(=O)N=c1cc[nH]c2ccccc12)c1ccc(Cl)cc1Cl	653757812	GJLOBZKWPTZTAF-GOSISDBHSA-N	375.255	4.680	0	1	GJAF	
COc1cc2oc(-c3cn4nc(SC)sc4n3)cc2cc1Br	653768950	FMRWTWJRHVWJNH-UHFFFAOYSA-N	396.291	4.697	0	1	GJAF	
O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCc1ccccc1	653818548	FIRPVHUFZYAWHG-VOTSOKGWSA-N	390.222	4.930	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C[C@@]21NCCc2cc(-c3ccccc3)ccc21	962659924	BFRUFHAMXILNMQ-HOKHCIIBSA-N	390.527	4.581	0	1	GJAF	
COc1cccc([C@@]2(c3cc(C)ccn3)NCCc3c2sc(C)c3C)c1OC	963027535	QCLVQEWKLHXHEL-QHCPKHFHSA-N	394.540	4.523	0	1	GJAF	
C[C@H](Oc1ccc(Cc2cc(-c3cccnc3N)on2)cn1)c1ccccc1F	1857566962	IZFUJDOXUMTKFZ-AWEZNQCLSA-N	390.418	4.584	0	1	GJAF	
C[C@H](O)c1ccc2c(-c3cccc(C(N)=S)c3)cn(CC(CF)CF)c2c1	1857615138	ASMYFCOGVTZHSX-ZDUSSCGKSA-N	388.483	4.551	0	1	GJAF	
CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCCC5)CC[C@]4(C)[C@H]3C(=O)C[C@]12C	2356308935	JYBLPRVSUYUPPM-CMMZOOGYSA-N	385.592	4.878	0	1	GJAF	
N[C@@H](Cc1ccccc1)c1csc(Nc2cc(Oc3ccccc3)ncn2)n1	61907279	LKULYLJTTIRLKH-KRWDZBQOSA-N	389.484	4.712	0	3	GJAF	
CCN(CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)O	26160298	UTTNRJHLNOXION-GOSISDBHSA-N	381.394	4.622	0	1	GJAF	
COc1cccc(C[C@@H](c2ccccc2)N2CCN(C3CCCCC3)CC2)c1	39233832	NEKRQABKSLJMRQ-VWLOTQADSA-N	378.560	4.929	0	1	GJAF	
COc1ccc(C(=O)CSC(=S)SCCOc2ccccc2)cc1	40429971	UZQQTDOTLQIURV-UHFFFAOYSA-N	378.540	4.708	0	1	GJAF	
Cc1ncc(-c2c(C)c(CNC3CCCC3)nn2-c2ncccc2Cl)cc1F	40875487	VMGWUSHQPDSHSZ-UHFFFAOYSA-N	399.901	4.771	0	1	GJAF	
COc1ccc2c(c1)[C@H](C)N(c1nc(Cc3ccc(F)cc3)nc(C)c1C)CC2	64548807	ZZXNIZHTRGWYOO-KRWDZBQOSA-N	391.490	4.956	0	1	GJAF	
COc1cccc(OC)c1CNc1ccc(NC(=O)Nc2ccccc2)cc1	71294723	PJOHVWFUKXZUOW-UHFFFAOYSA-N	377.444	4.960	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cc(=O)[nH]c(SCc2ccc(C(C)(C)C)cc2)n1	73167690	CMMWDIPITUQXSH-UHFFFAOYSA-N	389.521	4.707	0	1	GJAF	
COc1ccc(Oc2c(Cl)cnn(-c3ccc4ccccc4c3)c2=O)cc1	95563016	JXKGNNFAAIELKV-UHFFFAOYSA-N	378.815	4.840	0	1	GJAF	
CNC[C@@H](C)c1ccc(-c2c(O)cc(C)c3[nH]c(=O)c4sccc4c23)cc1F	166209091	QHIBTJXISNFQDY-GFCCVEGCSA-N	396.487	4.886	0	1	GJAF	
CCC(CC)CN1C[C@H]2CC[C@@H](NC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1	169313986	SWJDENREBUOZHO-NIKGAXFTSA-N	383.363	4.870	0	1	GJAF	
Cc1cc(-c2nc3cc4c(cc3[nH]2)OCCO4)ccc1-c1ccc(C(=O)O)cc1	586878723	DFUOYLXUCKJMDZ-UHFFFAOYSA-N	386.407	4.675	0	1	GJAF	
O=C1CCC[C@@H](c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)CC1	586884491	NOQRDGBNZACRET-MRVPVSSYSA-N	375.188	4.961	0	1	GJAF	
O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3ccc(Br)c(C(F)(F)F)c3[nH]1)C2	586885304	LWOLWZRTPHQQHD-GUBZILKMSA-N	399.210	4.983	0	1	GJAF	
O=C1c2ccoc2CC[C@@H]1Cc1nc2cc(Br)cc(Cl)c2[nH]1	586907572	MYFVYKFQJVVDIY-MRVPVSSYSA-N	379.641	4.560	0	1	GJAF	
Fc1c(Br)ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c12	587016788	DJHYGNRPNYYDEW-UHFFFAOYSA-N	378.226	4.772	0	1	GJAF	
Cc1cc(-c2nc3ccncc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1	587061551	NETMBRVKQPMFGL-UHFFFAOYSA-N	388.862	4.688	0	1	GJAF	
O=C(O)COc1cccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1	587107157	PYKKZTPNRROZKP-UHFFFAOYSA-N	381.387	4.577	0	1	GJAF	
Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cc(Br)c(F)cc2[nH]1	587117193	QLIYBQPQSSYSBG-UHFFFAOYSA-N	397.557	4.537	0	1	GJAF	
OC1(c2nc3cc(Br)cc(Cl)c3[nH]2)CCC(C(F)(F)F)CC1	587127516	ZVDPSFMBWDHZIA-UHFFFAOYSA-N	397.622	4.919	0	1	GJAF	
O=C(N[C@H](c1ccccc1)c1nc2ccc3c(c2[nH]1)CCCC3)c1ccccc1	587220342	AMIGDPCIOZTTFR-JOCHJYFZSA-N	381.479	4.961	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Br)c(C)c1)(C1CC1)O2	587376735	JZEIFPLEYNCYIH-HXUWFJFHSA-N	386.289	4.919	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(N)c(Br)c1)CC2=O	587456593	RRRDCUFKHKRLCD-LJQANCHMSA-N	390.277	4.570	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1csc(-c3ccc(O)cc3)n1)CC2=O	587496705	SPDNMERADZBDSQ-LJQANCHMSA-N	381.453	4.880	0	1	GJAF	
COc1cc(C)ccc1OCc1nc2cc(Cl)cc(Br)c2[nH]1	587564296	QNLOSTDRRBYKGZ-UHFFFAOYSA-N	381.657	4.875	0	1	GJAF	
Cc1cccc2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(O)nc12	587585553	FYZYVOBESMHVIQ-WMZHIEFXSA-N	399.402	4.657	0	1	GJAF	
CC(C)(CN1CCCCCC1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587597441	VEPKHPYGJCSEOQ-REWPJTCUSA-N	395.499	4.625	0	1	GJAF	
Cc1ccc2c(c1C)[C@]1(CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607205	GSMMHKSBXRXGIL-URXFXBBRSA-N	388.419	4.649	0	1	GJAF	
O=C(O)c1cccc2c(C(=O)C(F)(F)Br)c(-c3ccccc3)[nH]c12	587639278	ZIZXMLFBNPFYHE-UHFFFAOYSA-N	394.171	4.704	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3ccc(F)cc32)N1	587729325	HDMBGVPLKGOAGM-WYRIXSBYSA-N	378.260	4.841	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cc(F)ccc3C2)N1	587729825	HVMJDWBMDIIIEY-NSPYISDASA-N	378.260	4.646	0	1	GJAF	
CC(C)c1nc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cs1	587855005	VCHYVUIREWPXOL-DYZYQPBXSA-N	383.330	4.966	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(N)sc3c2CCC3)N1	587855342	UUVFQGLNDVCJCI-YYSFKGJASA-N	395.341	4.518	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3ncsc3c2)N1	587858450	QRWWZDVXLPQHSG-XTZNXHDOSA-N	391.309	4.996	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccnc2c(C)cccc12	587868730	QOVGGSGKRUUPBG-UHFFFAOYSA-N	384.361	4.818	0	1	GJAF	
COc1ccc(/C=C/Cc2nc3cc(F)cc(Br)c3[nH]2)c(OC)c1	587928350	AIQSQIPTLAMPPP-ONEGZZNKSA-N	391.240	4.738	0	1	GJAF	
FC(F)(F)Cc1ncc([C@@H]2c3ccsc3CCN2Cc2cccnc2)s1	962997644	RKTDDPXWDAYGFB-KRWDZBQOSA-N	395.475	4.852	0	1	GJAF	
C[C@@H]1CN(Cc2ccccc2)[C@H](C)[C@@]2(C1)c1ccc(F)cc1C[C@@H]1CCCN12	963113344	QVXJNEMNESSLGQ-IMVQFDEQSA-N	378.535	4.972	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]2(c1ccc(Cl)cc1)c1cccnc1	963257610	LPRBGKKWRMHQBH-NRFANRHFSA-N	385.294	4.835	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1ccn(-c2ccc(C)cc2C)c1	963638734	UPUFWUUARGONKX-XDHUDOTRSA-N	376.500	4.735	0	1	GJAF	
COc1ccc(-c2ccc(CNCCc3c[nH]c4ccc(OC)cc34)o2)cc1	1857579996	VOQWGUWQIPPYSL-UHFFFAOYSA-N	376.456	4.777	0	1	GJAF	
CC(C)=CCC[C@@H](C)CN1CCC(n2nccc2NC(=O)c2cccnc2)CC1	12612143	IMZSVIAVWOXUHR-LJQANCHMSA-N	395.551	4.550	0	3	GJAF	
CN1C[C@H](COC(=O)C2CCCCCC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	13793977	WUVAPLDNIUWTRO-BSLALVQMSA-N	380.532	4.642	0	1	GJAF	
c1cc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)ccn1	28903367	UYUUPTYHSLMCNS-LOSJGSFVSA-N	391.559	4.619	0	1	GJAF	
O=C(c1cnc(NCc2ccccc2)nc1-c1ccccc1F)N1CCCCC1	82152748	LZOSVYCEUCESRO-UHFFFAOYSA-N	390.462	4.521	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1ccc(OC)cc1	100704553	GUNASCZJUYFZRC-HNNXBMFYSA-N	383.473	4.517	0	1	GJAF	
CC[C@H]1CC[C@@H](C)N(CCCNc2c3ccccc3nc3c2c(C)nn3C)C1	169328587	DZRITIAFZYRCDC-AEFFLSMTSA-N	379.552	4.742	0	1	GJAF	
CC1(C)CCN(c2cccc(Nc3cc(-c4ccccc4)nn4ccnc34)n2)C1	207368399	IJHAVTWLPGJNJI-UHFFFAOYSA-N	384.487	4.771	0	1	GJAF	
CSCC(C)(C)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	586969021	MJAVKMZYVFBTEB-UHFFFAOYSA-N	383.233	4.865	0	1	GJAF	
CCc1ccc(-c2nc3cncc(Br)c3[nH]2)cc1Br	586977987	UXQOKFWJPGBVDM-UHFFFAOYSA-N	381.071	4.712	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)Cc1sc(Cl)nc1C3	586992888	FQRPXBZAFOVPEU-UHFFFAOYSA-N	390.851	4.757	0	1	GJAF	
Cc1cc(F)c2[nH]c(-c3csc(=Nc4cccc5ncccc45)[nH]3)nc2c1	587016658	FFXBJPMHEFQXTG-UHFFFAOYSA-N	375.432	4.848	0	1	GJAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cccc(C)c3[nH]2)c1	587048637	KWKQKHGRBACRQZ-UHFFFAOYSA-N	398.894	4.835	0	1	GJAF	
CC[C@@H](C)n1cc(Cl)c(-c2nc3cc(-c4ccc(N)c(N)c4)ccc3[nH]2)n1	587079948	MCAOGYOMCOICLJ-LLVKDONJSA-N	380.883	4.882	0	1	GJAF	
CC(=O)NCCc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587103819	JPPMYIHQBWMEBP-UHFFFAOYSA-N	392.458	4.792	0	1	GJAF	
COc1ccc(Cl)c(-c2ccc(-c3nc4cc(N)c(N)cc4[nH]3)cc2F)c1	587143847	ZXUBIRLMQBNUFJ-UHFFFAOYSA-N	382.826	4.862	0	1	GJAF	
O=C(/C=C\c1nc2cccc(OCc3ccccc3)c2[nH]1)Nc1ccc(F)cc1	587167106	MKZPVSXWOPQOJC-YPKPFQOOSA-N	387.414	4.933	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc3cccc(Br)c3o1)O2	587370644	HABRVOYSVOJZOX-LJQANCHMSA-N	386.245	4.967	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccn1-c1ccc(C(F)(F)F)cc1)[C@@H](C2)C3=O	587423892	WAFKQOYWMZMAJM-KKSFZXQISA-N	399.368	4.993	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Sc4ccccn4)cc1)[C@@H](C2)C3=O	587453258	QXUPGUGBIXOLAX-JTSKRJEESA-N	375.449	4.730	0	1	GJAF	
Cc1cc(C)c2c(N)c([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)oc2n1	587511344	PBCQJTAWOLXRJV-QHCPKHFHSA-N	376.456	4.786	0	1	GJAF	
CC(C)(C)OC(=O)N1CC2(CC[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2)C1	587519308	YPUHAJFAEUDHAY-XMMPIXPASA-N	397.515	4.690	0	1	GJAF	
O=C1CC2(CC(Cc3ccc4c(c3)OCO4)C2)Oc2c1ccc1c2CCCC1	587535411	JWCQNXXQHMNKFK-UHFFFAOYSA-N	376.452	4.651	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCc1ncc(Cl)cc12	587552027	MKILHHVAVYSMBV-DENIHFKCSA-N	393.826	4.634	0	1	GJAF	
CCc1cc(OC)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587601224	ROIPUANGITXOJE-REWPJTCUSA-N	376.408	4.666	0	1	GJAF	
CCCCCOc1cc2nc(C[C@@H](C)CC(=O)OC)[nH]c2cc1Br	587783255	KQBLQSQJQQQEOB-GFCCVEGCSA-N	397.313	4.636	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc3c2NCCC3)N1	587800106	ZYZBHWBAKGGTKT-JEOXALJRSA-N	375.285	4.570	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@]2(c3ccccc3)CCOC2)N1	587833926	ISSFFFWLCIYXFX-SMHULIPUSA-N	390.296	4.522	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(C)(C)Cc3occc32)N1	587835052	UHQXTYAGHHZURJ-NSPYISDASA-N	378.285	4.931	0	1	GJAF	
COc1ccccc1-c1ccc(-c2nc3cc(CN4CCOCC4)ccc3[nH]2)cc1	587930780	GIERWMVMMJBKOK-UHFFFAOYSA-N	399.494	4.738	0	1	GJAF	
Fc1cccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)c1	1772630343	SWEWNTBDYBQOCW-UHFFFAOYSA-N	387.462	4.906	0	1	GJAF	
COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCN(C)C	1772654349	VKLXDYMSDQZNBL-JQIJEIRASA-N	396.531	4.848	0	1	GJAF	
CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN[C@@H]2C(F)(F)F	1857599451	DOTMKDSJHOLCPN-AWEZNQCLSA-N	397.447	4.732	0	1	GJAF	
CCCCN[C@@H](c1cc2cc(C)ccc2nc1O)P(=O)(OCC)OCC	1857765178	TVFVRVPSENQISC-LJQANCHMSA-N	380.425	4.903	0	1	GJAF	
CC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN(C)[C@@H](C)[C@@H]2CC[C@@H]34)C1	2356575584	SMOKXAYUYIKLDV-ICALHQOISA-N	384.608	4.726	0	1	GJAF	
COC(=O)c1cc2c(c(O)c1OC)[C@H](C)CC[C@@H]2[C@H](C)CCC[C@H](C)CO	2356754358	YQLHNDCUMZDADZ-ZJIFWQFVSA-N	378.509	4.603	0	1	GJAF	
CCC[C@H]1[C@@H](OC(=O)NC2CCCCC2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13	205710720	CETWHJCGBBTIER-QTDGGUCWSA-N	390.568	4.785	0	3	GJAF	
Cc1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)C2CCC4CC2)cc1	13610197	WORTYRSSHFTZAB-UHFFFAOYSA-N	397.482	4.829	0	1	GJAF	
Oc1ccc(N2CCN3C[C@H]2CC[C@@H]3C(c2ccccc2)c2ccccc2)cc1	36271466	IBXZWXRNPDSFTR-ILBGXUMGSA-N	384.523	4.877	0	1	GJAF	
Nc1ncnc2sc3c(c12)-c1ccc(NC(=O)Nc2ccccc2)cc1CC3	63298124	LRLDYTTWQIFWBD-UHFFFAOYSA-N	387.468	4.683	0	1	GJAF	
COc1ccccc1-c1ccccc1CN1CCN(c2ccccc2OC)CC1	96910030	IBLPNRSWLGBKOD-UHFFFAOYSA-N	388.511	4.693	0	1	GJAF	
C[C@H](NC(=O)[C@@]1(C)C(C)(C)C1(Cl)Cl)c1ccc(Br)cc1	103197154	BFRUUUGVRHNQRR-XPTSAGLGSA-N	379.125	4.846	0	1	GJAF	
CC[C@@H](Cc1cc(C)c(OC)c(C)c1)NS(=O)(=O)c1c(C)cc(C)cc1C	103251380	WNDGXHOAOJXNHG-FQEVSTJZSA-N	389.561	4.537	0	1	GJAF	
O=C(O)CCc1ccc(OCc2cccc(SCC3CC3)n2)c(Cl)c1	145341412	BXOCWSNPSXZWBU-UHFFFAOYSA-N	377.893	4.833	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1	169721973	LPGXJEROXWXJJV-OKILXGFUSA-N	392.842	4.935	0	1	GJAF	
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cccc(Br)c2[nH]1	587078904	CUGMPLLVNSTMPE-CYBMUJFWSA-N	389.684	4.703	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3c(O)cccc32)[C@@H]1c1ccc(F)cc1	587358180	VZOMKMFFLHQXPS-VWNXMTODSA-N	390.410	4.828	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(F)c(OCc4ccccc4)c1)[C@@H](C2)C3=O	587423020	HXJNOSJHZOATNY-MHECFPHRSA-N	390.410	4.902	0	1	GJAF	
COc1cccc(CN2CCC3(CC2)CC(=O)c2ccc4c(c2O3)CCCC4)c1	587514197	MLZQPTWGDIGWSE-UHFFFAOYSA-N	391.511	4.574	0	1	GJAF	
COc1ccc(-n2ncc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2C)cc1	587516705	DYMUATGHBYMSLK-HSZRJFAPSA-N	388.467	4.775	0	1	GJAF	
Cc1nn2c3ccccc3n(C)c2c1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587527945	VNLYNTIAMHWBQG-VWLOTQADSA-N	399.494	4.894	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)cc2cccnc12	587567274	CQJHAMXHJXBHOV-CVDCTZTESA-N	387.366	4.782	0	1	GJAF	
CC(C)(C)[C@]1(c2ccc(N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587576794	IHCCKTIWOOXNRY-GBXCKJPGSA-N	389.451	4.878	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCC[C@H](c1cccnc1)C2	587585544	FSDVHIYQWJSSNF-LYAKXMMSSA-N	387.435	4.845	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1nc2ccccc2s1	587618413	OPAPJJHMLLYOSJ-FXAWDEMLSA-N	375.405	4.705	0	1	GJAF	
COc1cccc2[nH]cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c12	587800513	BDFBIBIEBQKWMK-OVWNDWIMSA-N	389.268	4.702	0	1	GJAF	
CCc1nc(C)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1	587852030	JNQIRTXHNWIXGM-HUTHGQBESA-N	383.330	4.713	0	1	GJAF	
CCCCOc1cc2nc(C[C@@H]3CCC(=O)[C@H]3C)[nH]c2cc1Br	587963753	SDULKZPEOOLUFO-RYUDHWBXSA-N	379.298	4.662	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@@H]3c1ccccc1-c1ccccc1C=O	963049135	VDQMKFZXMRJCSK-AREMUKBSSA-N	394.474	4.958	0	1	GJAF	
CCOC(=O)C[C@]1(c2ccc(Cl)cc2)c2ccc(F)cc2C[C@H]2CCCN21	963112393	SLRNMLQMRLSSMN-KNQAVFIVSA-N	387.882	4.696	0	1	GJAF	
Cc1c(Oc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1cnn(C)c1	1772589570	XILCLEULKZXGFF-UHFFFAOYSA-N	381.819	4.816	0	1	GJAF	
COc1ccc(-c2coc3c(C(=O)NCC4CCOCC4)cccc23)c(C)c1	61903260	WBMGEBBKWMOMIS-UHFFFAOYSA-N	379.456	4.573	0	3	GJAF	
Cc1ccc(CC2CCN(C[C@H](O)COc3cccc4ccccc34)CC2)cc1	28770690	BYSPLGDSEANDCT-DEOSSOPVSA-N	389.539	4.843	0	1	GJAF	
O=C(O)CCCc1ccc(OCCN(c2cccc(F)c2)c2ccccn2)cc1	40862022	YTUJSPQPAQNCCF-UHFFFAOYSA-N	394.446	4.845	0	1	GJAF	
CN1CCN([C@H]2Cc3ccccc3Sc3ccc(-c4cccnc4)cc32)CC1	64527418	KHPGADABEDKFQQ-QFIPXVFZSA-N	387.552	4.744	0	1	GJAF	
CCOC(=O)[C@@H](c1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12	115654681	AYNDWTZJYBGAPE-FQEVSTJZSA-N	391.858	4.745	0	1	GJAF	
O=C(CCC(F)(F)F)Nc1ccc(NC(=O)N2Cc3ccccc3C2)cc1	166631550	INCPIEPCGUELFK-UHFFFAOYSA-N	377.366	4.515	0	1	GJAF	
C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(F)cc3)c2cn1)C1CCCCC1	219758805	DVYYKJASJPSJIS-CYBMUJFWSA-N	381.455	4.854	0	1	GJAF	
Cc1ccnc2[nH]c(Cc3csc(-c4ccc(Br)s4)n3)nc12	587020173	ZYGAUZJSBNIOHU-UHFFFAOYSA-N	391.319	4.805	0	1	GJAF	
Clc1cc2nc(-c3cncc(I)c3)[nH]c2cc1Cl	587184299	IBVXKQNRSQMSIG-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2ccc3ncccc3c2[nH]1	587198899	VJEKIOQHHDLJDU-UHFFFAOYSA-N	393.450	4.637	0	1	GJAF	
CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2ccc(Br)cc2[nH]1	587201136	HEMFHZCQGANHHT-UHFFFAOYSA-N	396.329	4.906	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCOc3ccccc32)[C@H]1c1ccc(F)cc1	587360714	VXWSURKVPTXUMM-LADGPHEKSA-N	390.410	4.958	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cccc(CCC(F)(F)F)c1F)[C@@H](C2)C3=O	587421171	OCIVUJBNDOCARP-YWZLYKJASA-N	394.364	4.992	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c[nH]c3ccnc(C(F)(F)F)c13)CC2=O	587463816	CMCDIYGQAVSNPR-INIZCTEOSA-N	390.361	4.946	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1ccc(C)cc1C)CC2=O	587470018	KOXVAZUJVCIXAT-QHCPKHFHSA-N	381.472	4.714	0	1	GJAF	
Cc1cc2c([nH]1)CC(C)(C)C[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589755	QMHJYAJLKDRNNU-YKSBVNFPSA-N	389.451	4.858	0	1	GJAF	
COC(=O)C(=O)c1c(-c2cccc(OC(F)F)c2)[nH]c2ccc(F)c(Cl)c12	587629506	SNZMKBUZCGSKHP-UHFFFAOYSA-N	397.736	4.585	0	1	GJAF	
C[C@H](NC(=O)OC(C)(C)C)c1[nH]c2cccc(F)c2c1CCCC1OCCO1	587635805	NKZRYIHVIYHADS-ZDUSSCGKSA-N	392.471	4.588	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3c(cc2Cl)OCO3)N1	587698516	ONONKJXAFCVXEZ-WNWIJWBNSA-N	398.659	4.594	0	1	GJAF	
CCn1c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)nc2ccccc21	587756863	MOLVEZCLIDQYBR-ADLMAVQZSA-N	388.284	4.581	0	1	GJAF	
CC(C)C[C@@]1(c2ccccn2)N[C@H](C)Cc2ccc(F)c(Br)c21	587767439	APECZXQHVZQAPB-YJYMSZOUSA-N	377.301	4.807	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2coc(-c3ccccc3)n2)N1	587774964	ORKHNOGRBHVFQK-ZMZPIMSZSA-N	387.252	4.867	0	1	GJAF	
Clc1c(Br)cnc2[nH]c(COC/C=C\c3ccccc3)nc12	587781922	ZDQNGJXFDJBFLW-DAXSKMNVSA-N	378.657	4.604	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ncc[nH]2)(C2CCCCC2)N1	587793009	PWZUQJDIBWYRLC-BUXKBTBVSA-N	392.316	4.669	0	1	GJAF	
COc1cccc([C@@H](C)Cc2nc3cc(Br)c(F)c(F)c3[nH]2)c1	587932973	XVAPILAUOPUQKK-VIFPVBQESA-N	381.220	4.958	0	1	GJAF	
CCCCOc1cc2nc(CC(C)(C)CC(=O)O)[nH]c2cc1Br	587955528	MJIPARPLPKCIGV-UHFFFAOYSA-N	383.286	4.548	0	1	GJAF	
C[C@@H](c1ccccc1)N1CC[C@@]2(C1)NC1(CC1)Cc1ccc(Br)cc12	961326202	RQQHDDBFVXSSJO-AOMKIAJQSA-N	397.360	4.790	0	1	GJAF	
COc1cc2c(cc1OC)[C@@](Cc1cccc(F)c1)(C(F)(F)F)N(C)[C@@H](C)C2	962625654	JPZUCNCWYNDWSF-RBZFPXEDSA-N	397.412	4.720	0	1	GJAF	
C[C@]1(CCSc2ccc(F)cc2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962732282	YYRQKSXZFIMNJZ-IEBWSBKVSA-N	397.437	4.869	0	1	GJAF	
CC(C)(C)CC(=O)Nc1nn2cccnc2c1-c1ccc(C(F)(F)F)cc1	1857572438	SCTHBPVRMHXZBW-UHFFFAOYSA-N	376.382	4.790	0	1	GJAF	
c1ccc(-c2cn(Cc3cn(-c4ccccc4)nc3-c3ccccc3)nn2)cc1	1857639421	LTZPMSVQOQRPQI-UHFFFAOYSA-N	377.451	4.846	0	1	GJAF	
O=C(c1ccccc1)c1cn(-c2cc(F)c(-c3ccccc3F)c(F)c2)nn1	1911580814	IKRKYFAFTSBLCJ-UHFFFAOYSA-N	379.341	4.583	0	1	GJAF	
COc1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(F)cc2)cc1	199730623	AKMFWGUZCJGCIV-HSZRJFAPSA-N	399.425	4.974	0	3	GJAF	
CCCN(CCC)c1cc(C)nc2c(-c3ccc(OC)c(OC)c3)c(C)nn12	27190834	PSZAYCHZZLVXSX-UHFFFAOYSA-N	382.508	4.657	0	1	GJAF	
CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccccn4)c3c2C)cc1	28569325	YKQDJXYJQLUWFK-UHFFFAOYSA-N	387.487	4.752	0	1	GJAF	
COc1ccc(Cl)c(-c2nnc3sc(-c4ccnc5ccccc45)nn23)c1	28712865	HDUVMQMJWZOUMN-UHFFFAOYSA-N	393.859	4.730	0	1	GJAF	
Clc1ccc([C@H]2CO[C@@](Cn3ccnc3)(c3ccccc3)O2)c(Cl)c1	28770456	UJOWQOKNROYLEP-RTBURBONSA-N	375.255	4.831	0	1	GJAF	
COc1cc(C(=O)c2c(N)sc(-c3ccccc3)c2C)cc(OC)c1OC	36107910	WIVHSDFFNKQJNA-UHFFFAOYSA-N	383.469	4.563	0	1	GJAF	
N[C@H]1CCCN(Cc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)cc2)C1	45168776	OQGXVATZPCOFJL-SFHVURJKSA-N	388.540	4.882	0	1	GJAF	
c1cc(CCNc2ncnc3ccsc23)cc(Nc2nc3ccccc3[nH]2)c1	49020483	FJDQZJBNKGQPBZ-UHFFFAOYSA-N	386.484	4.966	0	1	GJAF	
Oc1ccc(Br)cc1C(=S)NCc1ccc(Cl)c(Cl)c1	58591403	FNKKRGWAECIFBZ-UHFFFAOYSA-N	391.117	4.927	0	1	GJAF	
CN(Cc1coc(-c2ccccc2Cl)n1)[C@@H]1CCN(Cc2ccccc2)C1	72103876	MDJOUAYNMPXYMV-LJQANCHMSA-N	381.907	4.701	0	1	GJAF	
CCN(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1	72141427	NGRNKVDQOCGKBM-UHFFFAOYSA-N	379.891	4.692	0	1	GJAF	
CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2cccc(C)c2)C1	82145759	AQPQICRFHQSKAP-RBUKOAKNSA-N	392.547	4.703	0	1	GJAF	
Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2nc(-c3ccccc3)no2)C1	95590628	ZOIBMCBBEPCGEY-INIZCTEOSA-N	381.863	4.718	0	1	GJAF	
CC(C)(C)CCN1C[C@@H]2[C@@H](CC[C@H]2NC(=O)c2ccc(Cl)cc2Cl)C1	169354420	XFFZKRBTUAINIL-FDQGKXFDSA-N	383.363	4.870	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@H](c2ccco2)[C@@H]1C(=O)Nc1ccc(C(F)(F)F)cc1	169724289	RCUADYZTTCAPPL-HZPDHXFCSA-N	388.349	4.514	0	1	GJAF	
C[C@H](CSc1nnc(-c2ccncc2)s1)C(=O)Nc1ccc(Cl)cc1	473085531	XLKSTADFLAUJCI-LLVKDONJSA-N	390.921	4.620	0	1	GJAF	
Cc1nc(Br)sc1-c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1	587011910	SUEJUVAILJFMCJ-UHFFFAOYSA-N	398.285	4.988	0	1	GJAF	
COc1cccc(-c2ccc(-c3nc4ccc(C(=N)N)cc4[nH]3)c(Cl)c2)c1	587051883	GFIBLORROXZIOX-UHFFFAOYSA-N	376.847	4.843	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)CCC[C@@H]4c1ccnn1C)-c1ccccc1C2=O	587096654	JDSDUWKECDCTRU-QGZVFWFLSA-N	379.463	4.956	0	1	GJAF	
COC(=O)c1cc2nc(/C(=C\c3ccc(F)cc3)c3cccs3)[nH]c2cn1	587162496	BUKZJOVUIYLFJY-ZROIWOOFSA-N	379.416	4.534	0	1	GJAF	
C[C@@]1(c2cc(N)ccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587337037	URNLRLAWPVSHDW-IRLDBZIGSA-N	381.378	4.527	0	1	GJAF	
Cc1cc(N)ccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340562	WDIFXTPHUDJMPH-GMAHTHKFSA-N	377.415	4.696	0	1	GJAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C2=O	587348778	FDONRSRJAVGNCP-KAOJSAQUSA-N	394.442	4.654	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccc(Cl)cc2CCc2cccnc21	587378919	FQBSFHWBJABGHM-QHCPKHFHSA-N	390.870	4.633	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Cl)ncc1Br)CC2=O	587459298	NYTAZGSRJXXIGM-OAHLLOKOSA-N	396.668	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(-c3cc(O)ccn3)c1)CC2=O	587484946	HGCMOPLQRGZAEE-QFIPXVFZSA-N	375.424	4.819	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1ccc3c(c1)CCC3)CC2=O	587487779	ITPZMFKTATUNMS-DEOSSOPVSA-N	394.467	4.559	0	1	GJAF	
O=C1C[C@@H](C(=O)c2ccc(Br)cc2)Oc2c1ccc1c2CCCC1	587506236	WWNVEKNOEGZAQA-SFHVURJKSA-N	385.257	4.545	0	1	GJAF	
Cc1ccc(-n2nc(C)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2O)cc1	587513496	APHJKVDEQDWTTO-OAQYLSRUSA-N	388.467	4.780	0	1	GJAF	
CC(C)n1nc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C1CC1	587581161	KHTOKVKVYJAGGP-OFNKIYASSA-N	390.439	4.750	0	1	GJAF	
Cc1ccc2nc(O)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2c1	587588947	VOYLQDFPHQWGGR-NFBKMPQASA-N	399.402	4.657	0	1	GJAF	
COc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1F	587713977	DSYZKCLOFCQLAD-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(C(F)(F)F)s2)N1	587718257	HXRAYCFDEZAEGD-PWCHPLFNSA-N	395.219	4.687	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)c(O)c(Cl)c2)N1	587721269	PJGTUEMIVXPSEW-ZIDLFYJRSA-N	388.639	4.710	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ncc(F)cc2Cl)N1	587734332	QPBVNFFYWIJSGX-ZKANADHPSA-N	387.655	4.573	0	1	GJAF	
Cc1nc2cccc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2o1	587780149	YVUJERSNHORJFW-OVWNDWIMSA-N	389.268	4.836	0	1	GJAF	
COc1ccc2[nH]cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2c1	587801929	IGYGEKJAMWCQPF-GIGQVBGESA-N	389.268	4.702	0	1	GJAF	
COc1ccc2oc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2c1	587831838	ITMSFHQESXCBFL-GIGQVBGESA-N	390.252	4.967	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccccc1-n1cccc1	587871665	MBPMGYFAUXNONG-UHFFFAOYSA-N	375.403	4.567	0	1	GJAF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	587962826	KHANXFMZGMYANL-JGVFFNPUSA-N	375.188	4.502	0	1	GJAF	
CCc1ccc([C@@]2(c3ccccc3OC)NCCc3c2c(C(C)C)nn3C)cc1	962917711	GGGTXNDVJLEKEU-VWLOTQADSA-N	389.543	4.552	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12CC[C@@H]2NC(=O)OCc1ccccc1	963237709	ZBJPJMCVLHNZDD-RVSNTGDXSA-N	378.516	4.627	0	1	GJAF	
Cc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)CCC1CCCC1)CC(=O)N2	2456487	PCVTVGNKCSWVMD-XMMPIXPASA-N	376.500	4.836	0	1	GJAF	
O=C(c1ccc(Cl)cc1)[C@@](O)(Cn1ccnc1)c1ccc(Cl)cc1Cl	26010329	JEJKUJCMWOGJHW-GOSISDBHSA-N	395.673	4.614	0	1	GJAF	
Brc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2	28571527	IKNBLPJKSTZMSC-UHFFFAOYSA-N	383.249	4.569	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)CC[C@@]1(CC[C@@H]3C[C@H]1C3(C)C)O2	33753885	XREJXBXJCWWRFP-GJKYVBSNSA-N	386.488	4.659	0	1	GJAF	
COc1cccc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1	34384006	WVRBGIPAOUQSBJ-UHFFFAOYSA-N	387.523	4.843	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H]1C[C@H]3C[C@@H](O2)[C@]1(C)C3(C)C	34826859	GGNSJMGNHUHCQF-ALSCNVKLSA-N	386.488	4.515	0	1	GJAF	
COc1ccccc1C(=O)Nc1cccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c1	49111739	OSVPUXFRMNLWJO-NHCUHLMSSA-N	386.451	4.690	0	1	GJAF	
CC(=O)Nc1cccc(Oc2cc(N[C@H](C)CCc3ccccc3)ncn2)c1	82067628	GNXFAJDNHKHARK-MRXNPFEDSA-N	376.460	4.661	0	1	GJAF	
CCCCNc1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2ccc(F)cc2)n1	82136242	CJSZTMARFHAABL-BEFAXECRSA-N	384.499	4.803	0	1	GJAF	
O=C(Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1)c1ccccc1	96282841	WMLWTELMQOQBRI-UHFFFAOYSA-N	386.238	4.893	0	1	GJAF	
CC(=O)C[C@@H]1c2cc(Cl)ccc2N=C(n2ccnc2)N1c1ccc(F)cc1	103176613	UGDZBAPTZPIENE-LJQANCHMSA-N	382.826	4.752	0	1	GJAF	
C[C@H](C(=O)Nc1ccc([C@@H]2CCNC2)cc1)c1cccc(C(=O)c2ccccc2)c1	117732049	PBSXTPCUNUKMLO-FDDCHVKYSA-N	398.506	4.737	0	1	GJAF	
O=C(Nc1cc[nH]c(=O)c1)c1ccc(Cl)cc1Oc1c(F)cccc1Cl	143181563	ZSNOWMCACAKMOG-UHFFFAOYSA-N	393.201	4.865	0	1	GJAF	
Cc1cc(O)c(-c2ccc([C@H]3CCCNC3)cc2)c2c1[nH]c(=O)c1sccc12	165139398	OUVMMTWUDVNCFP-INIZCTEOSA-N	390.508	4.891	0	1	GJAF	
O=C(O)Cc1c(-c2cccc(F)c2)nc2cccc3c2c1-c1ccccc1C3=O	587103178	GKQVWWQLTAPNCV-UHFFFAOYSA-N	383.378	4.879	0	1	GJAF	
Cc1ccccc1NC(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587103811	JKBIDPQCISWSRN-UHFFFAOYSA-N	378.431	4.936	0	1	GJAF	
O=C(O)c1cc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c2cc1F	587148768	GGPCAEVCTVHNAD-IBGZPJMESA-N	379.366	4.741	0	1	GJAF	
Cc1cc2nc(/C=C/c3cccc(I)c3)[nH]c2cc1F	587183913	LDNWDSKDUIKWDG-AATRIKPKSA-N	378.188	4.785	0	1	GJAF	
CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1	587247467	MOOAWTSBZLGGLQ-FQEVSTJZSA-N	387.443	4.701	0	1	GJAF	
O=NC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587333488	GLWKCSHZXVJCCV-UNMCSNQZSA-N	377.371	4.552	0	1	GJAF	
Cc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1O	587356692	QLPLJMVSZKIDDV-FYYLOGMGSA-N	378.399	4.820	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)cc1)(C1CCOCC1)CC2=O	587492584	RGQCWGKEYBQJBE-DEOSSOPVSA-N	396.483	4.641	0	1	GJAF	
C[C@@]1(C(=O)c2cccc(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587548787	QOYLKALCXIZKDJ-XMSQKQJNSA-N	394.810	4.649	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccn1Cc1ccccc1	587577219	MXYLPVZOARRVDZ-DHLKQENFSA-N	397.430	4.945	0	1	GJAF	
CCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587596329	NNOAKINAKMYXFY-NFBKMPQASA-N	376.408	4.668	0	1	GJAF	
CCc1nc(C)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1	587611727	JLUGHUWAICTGSI-DYESRHJHSA-N	381.453	4.597	0	1	GJAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1Cc1ccc(F)c(F)c1	587655465	IJQXNRSGLMWUDJ-UHFFFAOYSA-N	384.332	4.668	0	1	GJAF	
Cc1ccc([C@H]2C[C@H]2C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1	587660033	MOZBARJRAGTWOF-FGZHOGPDSA-N	398.437	4.955	0	1	GJAF	
CC(=O)[C@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587705618	ZAMODPZJOFDIJI-XTZNXHDOSA-N	396.687	4.608	0	1	GJAF	
Cc1ccc(F)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1F	587719726	QNQVAYGRBAIZNP-MGNBDDOMSA-N	384.239	4.973	0	1	GJAF	
COc1cccc(CC[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1F	587726036	HLGPWTCFEJJVEK-NHYWBVRUSA-N	396.275	4.944	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)c2ccc(F)cc2)N1	587728549	FHBGLJIIZYWEME-WYRIXSBYSA-N	394.259	4.750	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3ccc(F)cc3[nH]2)N1	587731856	LLIBQHDLTMXPNM-DYBLOJMWSA-N	377.232	4.832	0	1	GJAF	
COc1ccc(Br)c2cc(-c3cn4nc(SC)sc4n3)oc12	653763866	MGPWBRQZLHZXTC-UHFFFAOYSA-N	396.291	4.697	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1cccc(C(F)(F)F)c1F	963631393	DFIOPXUNYLVUKA-WYRIXSBYSA-N	383.385	4.659	0	1	GJAF	
Oc1nc(-c2ccccc2)c2cc(-c3cccc(N4CCOCC4)c3)ccc2n1	1772631961	SRVOUDUGUACZQG-UHFFFAOYSA-N	383.451	4.506	0	1	GJAF	
CC(C)N1CCN(c2ccc(-c3cn4c(-c5ccccc5)cnc4cn3)cc2)CC1	1857533699	JTBBSJJDFMDLKK-UHFFFAOYSA-N	397.526	4.594	0	1	GJAF	
CCC[C@H]1[C@@H](OC(=O)NCc2ccccc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13	205710430	SITXBNFUORILJC-MDAIXWLXSA-N	398.547	4.653	0	3	GJAF	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(C)cc2)C2=C(O)CCCC2=N1	1202491	KFVKDHOIGJUIBU-UTKZUKDTSA-N	381.472	4.525	0	1	GJAF	
CCOc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2CCCc2ccccc2-1	13494186	IYCDWLAUDJBQJO-UHFFFAOYSA-N	388.511	4.722	0	1	GJAF	
CC(C)N1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O	13558268	ZBUJGNUAJMQMRV-LFIBNONCSA-N	379.566	4.772	0	1	GJAF	
O=c1c2ccccc2nc(CCc2c[nH]c3ccccc23)n1-c1ccccc1F	13821560	UYJHUWXVKSGPRB-UHFFFAOYSA-N	383.426	4.791	0	1	GJAF	
O=C(CCCCCCc1ccccc1C(=O)O)c1ncc(-c2ccccn2)o1	14979821	AJKMVLGJYOWCGX-UHFFFAOYSA-N	378.428	4.811	0	1	GJAF	
O=C(/C=C/c1ccccc1)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	27992488	PWPJKKQTSJXUBC-VAWYXSNFSA-N	384.387	4.784	0	1	GJAF	
C[C@H](Oc1ccc(Cl)cc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1	29463751	MTFLJVGKZMUMAM-WKQRDLCCSA-N	399.918	4.846	0	1	GJAF	
O=C(O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(F)cc2F)n1	38253496	VPSNHRLFJCMHSD-UHFFFAOYSA-N	389.785	4.881	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](NC5CCCCC5)C[C@@]43C)[C@@H]1CC[C@@H]2O	40954810	XVYHQDQCXJJWED-ZRGLUKMUSA-N	389.624	4.652	0	1	GJAF	
CC(C)N[C@H](N)c1ccc(-c2coc(-c3ccc([C@@H](N)NC(C)C)cc3)c2)cc1	58631737	ORNNYBSMFUUDJI-ZEQRLZLVSA-N	392.547	4.524	0	1	GJAF	in-vitro
O=C(N[C@@H](CO)c1cc(Cl)cc(Cl)c1)c1ccc(-c2ccncc2)cc1	63540005	HXDDWVMJYDULAZ-IBGZPJMESA-N	387.266	4.519	0	1	GJAF	
O=C(NCc1ccccc1)c1cnc(NC2CCCC2)nc1-c1ccc(F)cc1	82140617	JVQNGKDLZKASNQ-UHFFFAOYSA-N	390.462	4.567	0	1	GJAF	
CC(C)Cc1nc2nc(N(Cc3ccccc3)Cc3ccccc3)ccc2[nH]c1=O	82232166	QWVUVDAZJQUVCL-UHFFFAOYSA-N	398.510	4.723	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1ccc2nc(C)sc2c1	167361964	ZFDIAPGSYMZGRJ-QGZVFWFLSA-N	396.512	4.876	0	1	GJAF	
COc1cc2c(C)[nH]c(=O)c(Cc3cccc(-c4ccccc4)n3)c2cc1OC	169703355	IEDXHPIWGCDDEB-UHFFFAOYSA-N	386.451	4.507	0	1	GJAF	
C/C=C1/[C@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@H]2CC[C@H]1[C@@]1(C)CCCC(C)(C)C1	238749687	OPYIJBCSSUHECU-OYHFKWNISA-N	392.536	4.990	0	1	GJAF	
O=C1CCC[C@H](c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)CC1	586883532	DWKNRIUIOOIMON-QMMMGPOBSA-N	391.187	4.841	0	1	GJAF	
O=Cc1cc(Br)cc(-c2nc3cccc(Br)c3[nH]2)c1	586980826	AYCRPTXFGHNMKX-UHFFFAOYSA-N	380.039	4.567	0	1	GJAF	
Cc1c(Br)ccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12	587040252	GPWGOLNCDXCAGW-CVEARBPZSA-N	388.334	4.580	0	1	GJAF	
Clc1ccc2c(c1)C[C@H](c1nc3c(Br)cnc(Cl)c3[nH]1)O2	587079664	FPEOHPROMQICDM-SNVBAGLBSA-N	385.048	4.703	0	1	GJAF	
COC(=O)c1[nH]c(C)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1C	587105690	DUZGMWNWHPIRKO-UHFFFAOYSA-N	382.419	4.845	0	1	GJAF	
C[C@]1(c2c(N)cc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328090	AUGDEPCWXIAPOT-KNQAVFIVSA-N	399.368	4.666	0	1	GJAF	
CCC[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341386	WLQZHJZWZKTUAP-GMAHTHKFSA-N	377.415	4.981	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccn1-c1cccc(Br)c1)O2	587370717	HNZJFIWAUJTGDV-IBGZPJMESA-N	397.272	4.837	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CCCC[C@H]1c1ccc(OC)c(F)c1)[C@@H](C2)C3=O	587428144	XGKDEAUPJHDJCE-HKARXFIJSA-N	382.431	4.687	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(-c4ccccc4)nc4c(C)cccn14)[C@@H](C2)C3=O	587436924	VIVMEVSQQOBPSQ-UUOWRZLLSA-N	396.446	4.807	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](CCc1ccccc1)(C1(O)CCCCC1)[C@@H](C2)C3=O	587448581	FWFLTILQWYZUAI-NBGIEHNGSA-N	392.495	4.509	0	1	GJAF	
O=C(O)c1ccc([C@]2(c3cc[nH]c3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587524810	KKWBDDFMEQVGCJ-DEOSSOPVSA-N	387.435	4.501	0	1	GJAF	
CC1(C)COC2(C[C@@H]3CC4(CC(=O)c5ccc6c(c5O4)CCCC6)C[C@H]3C2)OC1	587535826	OGRHYUONKJUZDT-ROUUACIJSA-N	396.527	4.859	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(F)c(F)cc(F)c1F	587558138	QKJDKAGFNNXMHF-MGPUTAFESA-N	390.288	4.652	0	1	GJAF	
O=C(c1ccc(Cl)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587653405	GVEATHJZZUTXNU-UHFFFAOYSA-N	396.780	4.684	0	1	GJAF	
CC(C)[C@@]1([C@H]2CCCCC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21	587817817	BDYSBTUXUARIQA-UHYGZKCKSA-N	382.317	4.733	0	1	GJAF	
CC(C)(C)c1cnc([C@@H]2Cc3c([nH]c4ccccc34)[C@H](C3CCOCC3)N2)[nH]1	653730449	FLSWZYPJDXADLM-ICSRJNTNSA-N	378.520	4.543	0	1	GJAF	
Cc1cc2c(cc1F)[C@@](c1ccc(Br)c(F)c1)(C1CC1)NCC2	962095940	YKLSBMLCXIPXCS-IBGZPJMESA-N	378.260	4.835	0	1	GJAF	
Cc1cc2c(cc1F)[C@@H](c1cccc(O[C@@H](C(=O)O)c3ccccc3)c1)NCC2	962303825	WQTKAEQJTGNPFL-DHIUTWEWSA-N	391.442	4.574	0	1	GJAF	
O=C([C@H]1Cc2ccccc2[C@@H](c2nc3ccccc3cc2Cl)N1)C(F)(F)F	962773788	XUATWOKVTFOGHT-SJORKVTESA-N	390.792	4.623	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@H](c1sc3ccccc3c1Br)NCC2	962918030	MOBHEELZFMSILU-QGZVFWFLSA-N	390.350	4.756	0	1	GJAF	
O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2cccc(F)c2)CC1	1202298556	JZFLJMORWHRDSI-UHFFFAOYSA-N	395.400	4.631	0	1	GJAF	
C[C@H](C1CC1)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1	1911572089	QOGKRXITSJVXCI-ZUOKHONESA-N	385.305	4.591	0	1	GJAF	
COc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)N[C@H](C)C(C)C	773796	OAWVTRVOZBUTNQ-CQSZACIVSA-N	382.435	4.931	0	1	GJAF	
O=c1c2cc(-c3ccccc3)cnc2sn1-c1ccc(Br)cc1	1862019	MBRXMTXABOLTKO-UHFFFAOYSA-N	383.270	4.877	0	1	GJAF	
C[C@H](C(=O)O)n1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21	11536162	VQIGXTICBHCZMW-SECBINFHSA-N	390.386	4.905	0	1	GJAF	
Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)c3c(Cl)c[nH]c23)cc1	28228800	RUSKLYCMGZEUEV-UHFFFAOYSA-N	397.887	4.871	0	1	GJAF	
Oc1ccc2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2	29123501	VUFYKMKXVAVAGV-UHFFFAOYSA-N	395.355	4.564	0	1	GJAF	
O=C(CSc1snnc1-c1ccc(F)cc1F)Nc1ccccc1Cl	40937786	MRINRINDAOPREG-UHFFFAOYSA-N	397.859	4.868	0	1	GJAF	
Fc1cccc(CNC2=N[C@@H](c3cccc(F)c3)[C@H](c3cccc(F)c3)N2)c1	43018804	WINIQPJCGMYACE-SFTDATJTSA-N	381.401	4.635	0	1	GJAF	
COc1ccc(C(=O)[C@H]2C[C@@H]2CN2CC=C(c3c[nH]c4ccccc34)CC2)cc1	45324456	AVQBFPTVHRARID-KNQAVFIVSA-N	386.495	4.785	0	1	GJAF	
Cc1ccc2cc(-c3cc(O[C@H](C)[C@H]4CNC(=O)C4)c4cccnc4c3)ccc2n1	147811128	OJGZBNSLQQIKDU-OXQOHEQNSA-N	397.478	4.662	0	1	GJAF	
COc1cc([C@H]2c3cc4c(cc3C[C@H]3CCC[C@H]23)OCO4)cc(OC)c1OC	169318707	URRSZKHUINXPLI-JFUMZLFPSA-N	382.456	4.545	0	1	GJAF	
CCc1cc(/C=C/c2ccccc2F)cc(CC)c1OC[C@H](O)CNC(C)C	169318875	FWGWMZPKHVUWEP-VDZCTEQFSA-N	385.523	4.859	0	1	GJAF	
CC(=O)[C@@H]1[C@@H](c2cccc(C(F)(F)F)c2)NC(=O)N(Cc2ccccc2)[C@@H]1C	169357784	AHCWZEKNBFRKFE-UPRAQXHNSA-N	390.405	4.566	0	1	GJAF	
CC(C)COc1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1	205150360	FCSBPEDVQHJOBB-QFBILLFUSA-N	398.507	4.666	0	1	GJAF	
CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(C(C)(C)CC)cc3)nc2c1	586880109	CNIKCVRSJILMIY-UHFFFAOYSA-N	399.560	4.996	0	1	GJAF	
O=C1O/C(=C\c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c2ccccc21	586905953	GWEYHLIQWQLAIC-QPEQYQDCSA-N	380.709	4.783	0	1	GJAF	
C[C@@H](O)c1ncc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)s1	587022427	QOULNPGJYVWTIN-RXMQYKEDSA-N	392.200	4.521	0	1	GJAF	
CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(SC)cc3[nH]2)cc1	587039507	FYBBEMFVQCMGDR-GOSISDBHSA-N	399.541	4.571	0	1	GJAF	
C[C@H](N=O)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587338469	QDTRHSJKRGSBGF-RUGFAHKUSA-N	391.398	4.941	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cccc(NC(=O)c4ccccc4)c1)[C@@H](C2)C3=O	587433726	VDELKBGGSDUSPC-NBGIEHNGSA-N	399.446	4.610	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)cnc1Br)CC2=O	587458546	KYSSSAHAJCHTEK-HNNXBMFYSA-N	396.668	4.862	0	1	GJAF	
CCOC(=O)C[C@@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587502043	HWGXFEJBAAXILP-HSZRJFAPSA-N	382.431	4.518	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)cc2cccnc12	587567275	CQJHAMXHJXBHOV-WMZHIEFXSA-N	387.366	4.782	0	1	GJAF	
Cc1nc2cccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2o1	587588560	SYDXMNMRTYCWDO-CVDCTZTESA-N	387.391	4.719	0	1	GJAF	
CCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587599434	XITOETVFHVCJBB-REWPJTCUSA-N	376.408	4.884	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(-c2cccs2)on1	587613410	OREPVHNRFFKVOD-RXVVDRJESA-N	391.404	4.812	0	1	GJAF	
Cc1cc(Cl)cc2c(C(=O)C(=O)NC3CC3)c(-c3ccc(Cl)cc3)[nH]c12	587625028	ZKSYQKWPFXAZNY-UHFFFAOYSA-N	387.266	4.911	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2C2(CC(C)(C)N(C)C(C)(C)C2)N1	587763504	ZPLGDHKHDPJSOK-LBPRGKRZSA-N	383.349	4.601	0	1	GJAF	
Oc1cc(-c2cccc(F)c2)c(O)n1-c1cc(F)c(Br)cc1F	587943864	QJELWVLECPDPBD-UHFFFAOYSA-N	384.151	4.735	0	1	GJAF	
COc1cccc(Cn2cc([C@H]3NCCc4ccc(O)cc43)c3ccccc32)c1	963340875	JPRFJZMHTLPDPE-VWLOTQADSA-N	384.479	4.639	0	1	GJAF	
CN1CCc2cn(C)nc2[C@]1(C)c1ccc(Oc2ccc(F)cc2)cc1Cl	963954829	LZHKAMJVJNSYIQ-NRFANRHFSA-N	385.870	4.756	0	1	GJAF	
O=C(Nc1ccc(F)c(F)c1F)N[C@H]1C2C[C@H]3C4CC5C[C@@H]3C1[C@H](C5)[C@H]4C2	1857563015	FLJJJURHPHFJLH-BGKSTTJESA-N	376.422	4.542	0	1	GJAF	
COc1ccc(-c2ccc3ncc4nnn([C@@H](C)c5ccccc5)c4c3c2)cn1	1857579127	CSQCAZXKTTWPSQ-HNNXBMFYSA-N	381.439	4.659	0	1	GJAF	
Cc1ccc(-c2nc(NC[C@H]3COc4ccccc4O3)c3ccccc3n2)cc1	752883	RNBQMNKOSTZAPX-SFHVURJKSA-N	383.451	4.857	0	1	GJAF	
Cn1cc(C2=NCC3(C[C@@H]4CC[C@H](C3)N4Cc3ccccc3)O2)c2ccccc21	13451643	QCMGTJDLCJMVNG-WPUZRXDDSA-N	385.511	4.521	0	1	GJAF	
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCCCCc1ccccc1)O2	13651313	WUMXMKPSMAAUAY-DEOSSOPVSA-N	381.516	4.540	0	1	GJAF	
CCCC(=O)OC1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1	27206495	QJXNJQOCZLLKGM-UHFFFAOYSA-N	394.302	4.763	0	1	GJAF	
Cc1ccc(-c2cc(Oc3c(C)cc(NC(=O)C(=O)O)cc3C)ccc2O)cc1	29402067	CDDSPKOUQMXBPV-UHFFFAOYSA-N	391.423	4.800	0	1	GJAF	
O[C@@H]1CCCN(Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)C1	45167255	IMMRMKUWDFLSMP-JOCHJYFZSA-N	383.495	4.854	0	1	GJAF	
O=C(NCC1CCCCC1)c1cnc(N2CCCCC2)nc1-c1ccccc1F	82159956	CWFGNFHBHUGHJR-UHFFFAOYSA-N	396.510	4.583	0	1	GJAF	
Brc1ccccc1-n1cnc(-c2ccccc2Nc2ccncc2)n1	87722387	SBMAJJJUCGGBRG-UHFFFAOYSA-N	392.260	4.835	0	1	GJAF	
O[C@@](c1ccc(Br)cc1)(c1cccnc1)c1cc2ccccc2o1	87723146	QBGHNTFWAOYJHM-FQEVSTJZSA-N	380.241	4.875	0	1	GJAF	
CCO/C(O)=C1/C(C)=Nc2nc(SCC)nn2[C@H]1c1ccccc1Cl	103531424	FWGBPOURSMKKCR-RHIYTYFCSA-N	378.885	4.545	0	1	GJAF	
C[C@@H](SCc1ccccc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	586964108	UVWVQLRIXHQNMO-CQSZACIVSA-N	391.500	4.617	0	1	GJAF	
COc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(N)c1C	586987370	NWTWMWWNMSVAEX-UHFFFAOYSA-N	382.419	4.718	0	1	GJAF	
Cc1cc2[nH]c([C@@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)nc2c(C)n1	587032166	RNAMPHNXCZVPDK-CWZJEYLYSA-N	399.545	4.702	0	1	GJAF	
N[C@H](N=O)c1ccc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2c1	587092309	CLHXGMOTWXGJJV-CYBMUJFWSA-N	388.271	4.991	0	1	GJAF	
COC(=O)c1cc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2c(F)c1Nc1ccccc1	587093675	POQZSVBZSOHOHR-JQWIXIFHSA-N	393.340	4.898	0	1	GJAF	
O=C1c2ccccc2-c2cc(CN3Cc4ccccc4C3=O)nc3cccc1c23	587106807	NBCVZGQHAJRODJ-UHFFFAOYSA-N	376.415	4.602	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c(-c3coc4cc(F)ccc34)nc2c1	587175972	YUKURERBIMAVTP-UHFFFAOYSA-N	389.180	4.664	0	1	GJAF	
C[C@]1(c2c(N)cccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587330232	GDIGAQFQHZCYNM-KNQAVFIVSA-N	381.378	4.527	0	1	GJAF	
O=C1c2ccc(O)cc2OC2(CCC3(CCOCC3)CC2)[C@H]1c1ccc(F)cc1	587357371	NIIWCXLPAVUKQH-NRFANRHFSA-N	396.458	5.000	0	1	GJAF	
CCc1ccc(-c2nc3ncccn3c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587393966	OTPVAWOSSGHNNE-FQEVSTJZSA-N	398.466	4.556	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]1Cc1ccc([C@@H](C)C(=O)O)cc1)O2	587408225	OHGFEFRZZYPLGU-RGNVDHMSSA-N	393.483	4.512	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1nc3cc(Br)ccc3s1)O2	587412437	CHLHPYSHKLKMHB-CQSZACIVSA-N	389.274	4.656	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CC(C)(C)Cc4[nH]c5ccc(F)cc5c41)[C@@H](C2)C3=O	587426693	FGOYZIAKWVEPSS-FYSMJZIKSA-N	391.442	4.931	0	1	GJAF	
C[C@]1(c2cnn(-c3ccc(F)cc3)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587505239	HWOUMVSXZGTGAZ-HSZRJFAPSA-N	376.431	4.771	0	1	GJAF	
COC(=O)c1ccc2[nH]cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2c1	587524881	MBFCFZOXWYFLLM-OAQYLSRUSA-N	375.424	4.540	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2nc(Cl)ccc12	587552828	STDGLLYWZFWUQU-XLIONFOSSA-N	392.798	4.625	0	1	GJAF	
COc1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1F	587715494	HWWKPTSZVSGHFV-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](C)Oc3ccc(F)cc32)N1	587731103	KGFJIKBPVMPWFF-BFKGZMGPSA-N	394.259	4.676	0	1	GJAF	
C[C@H](O)[C@@]1(C2(C)CCCCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587827777	QVDINFMJPWOFEQ-QHRIQVFBSA-N	384.333	4.669	0	1	GJAF	
Cc1cc2c(cc1F)[C@](C)(c1cccc(-c3ccccc3C(=O)O)c1)NCC2	962373948	KPSPKMMJCCHNBW-DEOSSOPVSA-N	375.443	4.909	0	1	GJAF	
COc1cc2c(cc1OC)[C@]1(c3ccccc3C(F)(F)C1(C)C)N(C)[C@H](C)C2	962620317	GAHNDKKSAXYEGA-PEBXRYMYSA-N	387.470	4.955	0	1	GJAF	
CCC[C@H](C)CN1CCC2(CC1)c1ccsc1CCN2Cc1cccnc1	963003948	FBSDDKVDZZSDQP-IBGZPJMESA-N	383.605	4.929	0	1	GJAF	
Fc1cccc2c1[C@H](c1nc3ccc(Br)cc3[nH]1)N1CCC[C@@H]1C2	963106412	ROUZOLZGEBVJQK-FZKQIMNGSA-N	386.268	4.574	0	1	GJAF	
COc1ccc([C@H](F)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC	1857756588	VCKISDCZVCBQOM-IBGZPJMESA-N	386.419	4.790	0	1	GJAF	
COc1cc(Cn2c3c(c4cc(O)ccc42)Cc2ccccc2C3=O)cc(OC)c1	1662849	MUIBLGSPNZETMK-UHFFFAOYSA-N	399.446	4.548	0	1	GJAF	
C[C@H](CN1CC[C@]2(C)c3ccc(O)cc3C[C@H]1C2(C)C)OCc1ccccc1	13475617	UDESXJATSXUHTE-FMNCTDSISA-N	379.544	4.912	0	1	GJAF	
Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1	13533929	TWKVMAOWCHQYRF-UHFFFAOYSA-N	385.876	4.859	0	1	GJAF	
C[C@H](CNS(=O)(=O)Cc1ccccc1)c1ccc(-c2ccccc2F)cc1	13835055	DMZPTGDMAOFQCJ-QGZVFWFLSA-N	383.488	4.716	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4C4=NC(C)(C)CO4)[C@@H]3CC[C@@H]12	26395173	KYTWLZPAXXXAGY-CGXYBBJHSA-N	386.580	4.673	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@H](c1c[nH]c2cc(F)ccc12)N(O)Cc1ccccc1	71333513	VRKRJDOPGUJFGB-HXUWFJFHSA-N	399.466	4.764	0	1	GJAF	
COc1cccc(-c2cnc(N)nc2-c2c[nH]c3c(Br)cccc23)c1	72107833	HMPLJYASSILSDF-UHFFFAOYSA-N	395.260	4.645	0	1	GJAF	
C[C@@H](CNc1ncnc2c1nc(C1CC1)n2CCc1ccccn1)c1ccccc1	82188878	COASOEZUQYHCMF-KRWDZBQOSA-N	398.514	4.557	0	1	GJAF	
COc1ccc(N2C(=O)CS[C@H]2c2sc(-c3ccccc3)nc2C)cc1	95561650	ATFWKQBZARIEDR-FQEVSTJZSA-N	382.510	4.906	0	1	GJAF	
Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(Cl)c3Cl)CC2)c1	95568794	KWNUMTWDWUYHQE-UHFFFAOYSA-N	395.359	4.524	0	1	GJAF	
Cc1nc2ccc(Nc3ncc(C)c(=O)n3Cc3ccc(Cl)cc3)cc2s1	204098325	JDENGEWOANKKQI-UHFFFAOYSA-N	396.903	4.915	0	1	GJAF	
CCOc1cccc(Nc2cc3cc(NC(=O)N4CCCC4)ccc3nc2O)c1	299840018	USHYUGMEFJGIFJ-UHFFFAOYSA-N	392.459	4.710	0	1	GJAF	
N=c1[nH][nH]c2cccc(-c3cccc(NC(=O)Nc4ccccc4Cl)c3)c12	473150244	LLWGAWRXMRZKOA-UHFFFAOYSA-N	377.835	4.940	0	1	GJAF	
CC(=O)N[C@H](CSCc1ccccc1)c1nc2ccc3c(c2[nH]1)CCCC3	586974966	ZGRMTYYKCTUKTI-HXUWFJFHSA-N	379.529	4.552	0	1	GJAF	
Cc1nc(-c2c[nH]cc2-c2nc3cc(Br)c(F)cc3[nH]2)cs1	587020695	DUCREJVAWRMADB-UHFFFAOYSA-N	377.242	4.892	0	1	GJAF	
FC(F)(F)c1ccccc1Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	587106539	JCSJVSDDFBHKNG-UHFFFAOYSA-N	380.679	4.586	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3ccc4nc(C(F)(F)F)[nH]c4c3)nc2c1	587120382	GUTWGJLEYHBSKP-UHFFFAOYSA-N	394.740	4.565	0	1	GJAF	
FC(F)COc1cccc(-c2nc3c(Br)cc(Cl)cc3[nH]2)n1	587126043	VGBDMTHVKYYSEA-UHFFFAOYSA-N	388.599	4.685	0	1	GJAF	
Cc1c(Br)cnc2[nH]c(-c3cc(F)cc(Br)c3)nc12	587161049	LFEIODLXONXOEM-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
C[C@H](c1ccc(N(C)C)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1	587195390	JRNSLYQCVBFHDM-SECBINFHSA-N	379.689	4.592	0	1	GJAF	
CC(=O)C[C@@H]1CCCC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587353813	PAFISTWBUIXTOS-YROCYRMSSA-N	382.431	4.798	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccccc1OCCc1ccccc1)[C@@H](C2)C3=O	587439438	APLJLIFJEHGCRW-CPJSRVTESA-N	386.447	4.805	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C)c1ccc(OC)c(OC)c1)CC2=O	587478963	LFMPDJJRMVOHJG-LFVRLGFBSA-N	384.472	4.890	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cnc(-c3ccc(OC)cc3)nc1)CC2=O	587486130	AIGGFNZIPGDKLH-NRFANRHFSA-N	390.439	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(C1(O)CCCCC1)CC2=O	587491848	WDRHZRXIQZODAN-DEOSSOPVSA-N	380.484	4.901	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCc1cccc(Cl)c12	587551853	KOSKKJLXSQIOCE-DENIHFKCSA-N	378.811	4.849	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1N1CCCC1	587598688	XYXKTAWRDSFIBQ-ZJSXRUAMSA-N	387.435	4.695	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3[nH]nc(Cl)c3c2)N1	587708539	YTDIJKNEWQSWMU-PWJLMRLQSA-N	394.675	4.742	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cccnc2)N1	587770525	AKMBMMPHRHAVSU-SPLOXXLWSA-N	397.291	4.809	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1cccc3cccc2c13	587825481	DTAGQHOEDYJJMS-MQJDWESPSA-N	396.259	4.716	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccccc1F	587864425	GPKSANQMRIBCBK-UHFFFAOYSA-N	378.325	4.795	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccccc1C(F)(F)F	587867627	BEKBCQDBLITJBK-UHFFFAOYSA-N	387.283	4.981	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](C)Oc1ccc2c(c1)CCC2	587870489	KVPBQLNAYINWAK-HNNXBMFYSA-N	394.446	4.684	0	1	GJAF	
CCCNc1cc(OCC)c(Br)cc1-n1c(OC)cc(C)c1OC	587936938	NUPJPIZGVXROEY-UHFFFAOYSA-N	397.313	4.786	0	1	GJAF	
CO[C@H](C)COC1CCC(c2nc3cc(F)cc(Br)c3[nH]2)CC1	587950328	BDOVEYRFOGALMQ-XSRFYTQQSA-N	385.277	4.542	0	1	GJAF	
C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	587962827	KHANXFMZGMYANL-SFYZADRCSA-N	375.188	4.502	0	1	GJAF	
COCCCN1CCc2ccc(OC)cc2[C@@H]1CCCCOc1ccccc1	961319463	IOLAPWCHAZIZCL-DEOSSOPVSA-N	383.532	4.880	0	1	GJAF	
FC(F)(F)[C@@]1(Cc2ccccn2)NC2(CC2)Cc2ccc(Br)cc21	961329311	YDVNYXXXCGWDBI-KRWDZBQOSA-N	397.238	4.523	0	1	GJAF	
COc1cc2ccccc2cc1[C@H]1c2c(ccc(OC)c2OC)C[C@@H](C)N1C	962627088	ORBYEBRCNPFQMD-CMJOXMDJSA-N	377.484	4.831	0	1	GJAF	
C[C@@]1(c2cc(F)nc(N3CCCC3)c2)NCCc2cccc(-c3ccccc3)c21	962665513	LBWQQXAYGAXMLF-VWLOTQADSA-N	387.502	4.897	0	1	GJAF	
CCC[C@@]1(c2c(C)c3ccccc3n2C)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963029069	PNQDUKKLLORRKR-SSOJOUAXSA-N	387.527	4.584	0	1	GJAF	
COc1cc2c(cc1OC)[C@@](C)(CC(C)(C)C)N(C(=O)c1ccccc1N)CC2	963138181	JMMVROUNGJAUHA-XMMPIXPASA-N	396.531	4.636	0	1	GJAF	
CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3ccccc3)c2)c2ccccc21	1857746557	SQPMJEJHAGKYPU-UHFFFAOYSA-N	398.418	4.919	0	1	GJAF	
CC(C)c1nc(SCC(=O)Nc2ccc(N(C)C)cc2)c2ccccc2n1	1342961	YQWMYZGJQBXBMT-UHFFFAOYSA-N	380.517	4.550	0	3	GJAF	
CCCCCCC1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NCc1ccccc1N	4080414	HHLDMTHBWQFBMB-FGZHOGPDSA-N	379.504	4.599	0	1	GJAF	
CCN(CCCC[C@H]1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1	13738617	WFAZEGLYRGPCPL-IBGZPJMESA-N	381.516	4.751	0	1	GJAF	
O=S(=O)(Nc1nc(-c2ccc(-c3ccccc3)cc2)co1)c1ccccc1	13981549	VGMAXBHEEZUHPB-UHFFFAOYSA-N	376.437	4.809	0	1	GJAF	
Clc1ccc(N2CCN(CCCCOc3ccc4c(c3)CCC4)CC2)cc1	26501093	MTGZLAWTVDNQGB-UHFFFAOYSA-N	384.951	4.810	0	1	GJAF	
CCS(=O)(=O)N(Cc1cccnc1)c1cccc([C@@H](C)c2ccccc2)c1	26833611	CLFOEABOGBHCIT-SFHVURJKSA-N	380.513	4.590	0	1	GJAF	
CCCN(CC1CC1)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C	28337096	CFYYVKBYVMQKFG-UHFFFAOYSA-N	394.563	4.785	0	1	GJAF	
CC(C)NC(=N)c1ccc(-c2cc(-c3cccc(C(=N)NC(C)C)c3)on2)cc1	28644794	MOSBJBVCPDYLGT-UHFFFAOYSA-N	389.503	4.655	0	1	GJAF	
CN(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)c1	28825572	WHKNAHPQBVEMIE-UHFFFAOYSA-N	390.483	4.733	0	1	GJAF	
OC(CCCN1CCN(c2ccccc2)CC1)(c1ccccc1)c1ccccc1	29043039	JNPRCINFURKLMG-UHFFFAOYSA-N	386.539	4.525	0	1	GJAF	
COCc1cc2c(C(=O)Nc3c(Cl)cncc3Cl)ccc(OC)c2o1	40836013	XATXWWHMHQRKFB-UHFFFAOYSA-N	381.215	4.542	0	1	GJAF	
COC(=O)c1cc(Br)c2n(-c3ccccc3)nc3ccccc3c1-2	68583838	UFSSLGIQSRGRCR-UHFFFAOYSA-N	381.229	4.679	0	1	GJAF	biogenic
CC(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2)c2cc(Cl)ccc21	71296416	CUKQKKMMMTUVHO-WOJBJXKFSA-N	385.891	4.528	0	1	GJAF	
c1ccc2c(NCCCCCCCN3CCOCC3)c3c(nc2c1)CCCC3	72113870	GMQZFOMNKDBEQB-UHFFFAOYSA-N	381.564	4.808	0	1	GJAF	
C[C@H]1CCCC[C@H]1NC(=O)c1cnc(NC2CCCC2)nc1-c1ccccc1F	82150392	DPJWUOUAKWHAIH-MGPUTAFESA-N	396.510	4.946	0	1	GJAF	
O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1CSCCOc1ccccc1	100996626	ZJAWFUBPEDMNMB-XLDZLZPESA-N	390.545	4.793	0	1	GJAF	
CCOc1cc(Br)ccc1[C@@H]1COC(c2c(F)cccc2F)=N1	103287643	XQYRRNMWXUVLFY-AWEZNQCLSA-N	382.204	4.644	0	1	GJAF	
CC(C)n1cc(C#N)c2cc(-c3nc(C(F)(F)F)c(C(=O)O)s3)ccc21	167520900	LAQDAGZUBJZCGZ-UHFFFAOYSA-N	379.363	4.934	0	1	GJAF	
Cc1ccc(Nc2ncc([C@@H]3CCCN3C(=O)c3nccs3)cc2Cl)cn1	473106874	YPMPXTNHHUWHLS-INIZCTEOSA-N	399.907	4.616	0	1	GJAF	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(Sc3ccccc3)cc2[nH]1	586961353	HRHONJTVFKVZCJ-LLVKDONJSA-N	395.513	4.645	0	1	GJAF	
COc1ccc2c(c1)OCCc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586991934	RAXGQANXAGBVNF-UHFFFAOYSA-N	395.414	4.762	0	1	GJAF	
Cc1cnc2[nH]c(-c3cc(Br)cnc3NCc3ccccc3)nc2c1	586999691	FKYXNWCXAZONEG-UHFFFAOYSA-N	394.276	4.703	0	1	GJAF	
CCOC(=O)[C@@H](c1cccnc1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587105994	JFUJIEXYEPAAAK-QFIPXVFZSA-N	394.430	4.536	0	1	GJAF	
O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2cc(Cl)nc(Cl)c2[nH]1	587109603	ZTYIGCWSKMOSFG-UHFFFAOYSA-N	376.121	4.649	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCNc3ccc(F)cc32)[C@@H]1c1ccc(F)cc1	587335961	PMGVZIPEVFPOLP-GGAORHGYSA-N	393.389	4.740	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](Cc1cccc(Br)c1)CC2=O	587458060	PKEABPFXFVCJLN-CQSZACIVSA-N	375.262	4.684	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(NC(=O)NC3CC3)cc1)CC2=O	587468285	DNWPNHWGCRNEDA-HSZRJFAPSA-N	394.471	4.509	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ncc(C(F)(F)F)s1	587556336	ODTWKPVHVWTBAZ-CZUORRHYSA-N	393.342	4.570	0	1	GJAF	
C[C@]1(c2cc(F)cc(F)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587556355	JMFSYSXRKSCEGQ-LAUBAEHRSA-N	386.325	4.687	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2cccc(F)c2n1	587569841	MMFNARAUMKAFDF-AUSIDOKSSA-N	387.366	4.782	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N)cc2Cl)N1	587700576	ZJUIYYBRJLARIQ-VVVCHXIZSA-N	383.692	4.622	0	1	GJAF	
COc1ccc(/C=C/[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587771468	LVWPZTWKGZBEFO-DLRYPOKFSA-N	391.284	4.589	0	1	GJAF	
CCc1ccc(OC)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587804918	DKGBPUMAMJGUFC-ODXCJYRJSA-N	392.312	4.957	0	1	GJAF	
COc1ccccc1C[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587806336	IACXHTZEJCSZGT-BLVKFPJESA-N	378.285	4.589	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)c1cccc3cccc2c13	587825269	CHHIGBDQWOOOOO-MQJDWESPSA-N	396.259	4.716	0	1	GJAF	
CCc1nc(C)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1	587854384	TWLUFWOYUYAOAL-XYZCENFISA-N	383.330	4.713	0	1	GJAF	
CC(C)(F)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C	653730859	OHSCUTYWMSNDLH-JNKLARPZSA-N	397.490	4.964	0	1	GJAF	
Fc1ccc([C@]2([C@H]3CCCNC3)c3ccsc3CCN2Cc2ccco2)cc1	962708525	IYCOOSHNONEENE-MBSDFSHPSA-N	396.531	4.782	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@H](c1cc2ccccc2nc1Cl)NCC3	963031061	GZFZFKVUFDYLDW-NRFANRHFSA-N	375.859	4.680	0	1	GJAF	
Oc1ccc2c(c1)[C@@](c1ccc(Br)c(F)c1)(C1CCCC1)NCC2	963354229	VMFAYIPWAGFQMW-FQEVSTJZSA-N	390.296	4.873	0	1	GJAF	
Cc1cc(-c2nc(-c3ccc(Cl)c(F)c3)n3c2CCO[C@H](C)C3)cc(C)n1	1772578235	GCOSADAXDBAUJR-CQSZACIVSA-N	385.870	4.983	0	1	GJAF	
CCN(Cc1cccc(NC(C)=O)c1)C(=O)Cn1c2ccccc2c2ccccc21	1857539025	CYGUEHBZWVZYPO-UHFFFAOYSA-N	399.494	4.802	0	1	GJAF	
O=C(NC12CC3CC(CC(C3)C1)C2)Oc1ccccc1C(=O)Nc1ccccc1	1857543426	BXXSYRAAUKGOPV-UHFFFAOYSA-N	390.483	4.996	0	1	GJAF	
COC(=O)C[C@]1(C)CC[C@]2(O1)C(COC(C)=O)=CC[C@@H]1C(C)(C)CCC[C@@]12C	2356649713	WQJABVVGZPWTBS-PVSGBFIBSA-N	392.536	4.583	0	1	GJAF	
Cc1ccc(NC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3C)o2)c(C)c1	201462270	GNVMGARCWGFSKN-UHFFFAOYSA-N	397.496	4.572	0	3	GJAF	
C[C@@H](NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1)c1ccc(F)cc1	4050736	BZJQYSNNXDYCLC-HNKPZJSLSA-N	388.442	4.795	0	1	GJAF	
COc1ccccc1-c1nnc(NC(=O)[C@@H](C)Sc2ccc(C)cc2)s1	4174537	HTHABGJPNDYGHB-CYBMUJFWSA-N	385.514	4.641	0	1	GJAF	
CCCCN(CC)c1cc(C)nc2c(-c3ccc(OC)cc3OC)c(C)nn12	27192808	SKSYONCOYHIRFE-UHFFFAOYSA-N	382.508	4.657	0	1	GJAF	
COc1ccc2c(c1)[C@@H](CCCN1CCc3cc(OC)c(OC)cc3C1)CCC2	29059868	CRXITWCKFZMSFG-GOSISDBHSA-N	395.543	4.971	0	1	GJAF	
COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)n1cccn1	40892517	ZWEGAVBSRSOVTL-LJQANCHMSA-N	394.272	4.840	0	1	GJAF	
Cc1ccc2c(c1)Nc1ncccc1-n1c(-c3ccc(C4(N)CCC4)cc3)nnc1-2	96174158	JPIAEVVYYNNACB-UHFFFAOYSA-N	394.482	4.700	0	1	GJAF	
O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N=C2SCCCCN12	138990493	ZUALWPVGMXNPBN-UYRXBGFRSA-N	398.915	4.985	0	1	GJAF	
COc1cc(-c2ccc3ncnc(Nc4ccc5cn[nH]c5c4)c3c2)ccc1O	143082102	DODAIJUIZVYMOG-UHFFFAOYSA-N	383.411	4.631	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@H](c2cccs2)[C@H]1C(=O)Nc1ccc(F)c(Cl)c1	169724279	PGIBSYNUCQPZHX-JKSUJKDBSA-N	388.855	4.757	0	1	GJAF	
O=C(NC[C@@H](CC1CC1)c1ccc(C(F)(F)F)nc1)c1c(F)cccc1F	207684448	FIRILMDKPYCHCT-CYBMUJFWSA-N	384.348	4.692	0	1	GJAF	
CC(=O)N1CCC(c2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)CC1	216015779	WYVWPQRHTVVMRB-UHFFFAOYSA-N	396.874	4.912	0	1	GJAF	
C/C=C1/[C@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@H]2CC[C@H]1[C@]1(C)CCCC(C)(C)C1	238745754	OPYIJBCSSUHECU-XJZQDXMLSA-N	392.536	4.990	0	1	GJAF	
O=S(=O)(/C=C\c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)c1ccccc1	586924526	RLMPQQRLRXFIIY-SREVYHEPSA-N	386.782	4.680	0	1	GJAF	
Cc1cc(Br)c2[nH]c([C@@H](N)Cc3cccc(C(F)(F)F)c3)nc2c1	587114606	VFVLDIOWTQVLQS-ZDUSSCGKSA-N	398.226	4.895	0	1	GJAF	
Oc1ccc(Nc2cccc(-c3nc4ccc(Br)nc4[nH]3)c2)cc1	587242146	NUUJZYQUWVFWSN-UHFFFAOYSA-N	381.233	4.837	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(C)nc4ccc(-c5ccccc5)cn14)[C@@H](C2)C3=O	587435461	GXWHBDLSEKZHAY-DFBJGRDBSA-N	396.446	4.807	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CC[C@@H](c4ccccc4)c4ccc(O)cc41)[C@@H](C2)C3=O	587448827	GNQNAESQSKLPGX-NDIWIEOSSA-N	398.458	4.969	0	1	GJAF	
O=C(O)c1cc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c[nH]1	587521475	BJKIQAPTKZHSFL-XMMPIXPASA-N	387.435	4.501	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CC(c1ccccc1F)C2	587566919	BYRDHVRFWBQNFY-QDCNECIKSA-N	376.383	4.809	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc3ccc(F)cc3s2)N1	587727354	BPDNYAFBQUJSRM-BCTVWOGZSA-N	395.272	4.961	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2Cc2ccco2)N1	587757446	VOXQFRSDZWYBSZ-BLVKFPJESA-N	389.268	4.655	0	1	GJAF	
Cc1oc2c(c1C)[C@]1(CCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587826961	HGPUDYDJFNEDDS-OVWNDWIMSA-N	378.285	4.912	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(F)ccc1F	587865037	PBHKSAARCVTOMB-UHFFFAOYSA-N	396.315	4.934	0	1	GJAF	
Cc1cc2c(cc1F)[C@H](c1cccc(O[C@H](C(=O)O)c3ccccc3)c1)NCC2	962303826	WQTKAEQJTGNPFL-GOTSBHOMSA-N	391.442	4.574	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccn2-c2cccc(C(=O)OC)c2)N1	962960180	WBSNPNLTVOJXOJ-OSPHWJPCSA-N	399.494	4.759	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(c1ccncc1)c1ccc(C(=O)O)cc1	963229663	ORQIGAZGYOVSMJ-CJAUYULYSA-N	386.495	4.728	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(C)[C@@H](C(C)=O)c1ccccc1C(=O)O	963244322	WBKSCMYADVWIJQ-CFJRQAHESA-N	379.500	4.629	0	1	GJAF	
CN(C)[C@H]1CN(Cc2c(F)cccc2Cl)C[C@@H]1c1cn(C)c2ccccc12	1772651019	SGJDIPHHTWORQM-VGSWGCGISA-N	385.914	4.500	0	1	GJAF	
O=C1C[C@@H](c2ccccc2O)Oc2c(Br)cc(Br)cc21	1857648857	MJJPBFGATHSBDQ-AWEZNQCLSA-N	398.050	4.624	0	1	GJAF	
CC(=O)OCC(=CCCC(C)=CCO)CCC=C(CCC=C(C)C)C(=O)O	2356321274	CHFKBSVLWUYDDC-UHFFFAOYSA-N	378.509	4.732	0	1	GJAF	
CC(C)=C[C@H](O)CC(C)=CC[C@H](O)C(C)=CCOc1ccc2ccc(=O)oc2c1	2356590016	BEXXMQMYZNOIOC-UNMCSNQZSA-N	398.499	4.533	0	1	GJAF	
Cc1cc(C)cc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c1	12581424	KCPFXYIIKHGBIG-UHFFFAOYSA-N	392.543	4.583	0	3	GJAF	
COc1cccc(CNc2nc(NCc3cccs3)nc3ccsc23)c1	61926356	NREHIDINXNXMIS-UHFFFAOYSA-N	382.514	4.986	0	3	GJAF	
CS(=O)(=O)c1sc(NC(=O)Nc2ccccc2Cl)c2ccccc12	1323961	OKMDIUGNBRMRIB-UHFFFAOYSA-N	380.878	4.602	0	1	GJAF	
O=C(c1ccccc1)N(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1	13817836	HJOOQUSWJJHORA-UHFFFAOYSA-N	384.523	4.994	0	1	GJAF	
CCCCc1ccc2[nH]c3c(c2c1)CCN[C@H]3Cc1ccc(OC)c(OC)c1	26671328	NECRXFMQDMAEFO-NRFANRHFSA-N	378.516	4.957	0	1	GJAF	
Cc1cc(C)cc(NC(=O)Cc2ccc(O[C@]3(C(=O)O)CCC[C@H]3C)cc2)c1	27525187	MGIKVHDPYIMCJB-UZUQRXQVSA-N	381.472	4.507	0	1	GJAF	
CC(C)CN1C(=O)CS[C@@H]1c1cnccc1-c1ccc(C(F)(F)F)cc1	28819621	QWJIREGVBNKKFR-GOSISDBHSA-N	380.435	4.997	0	1	GJAF	
COc1cccc2c1CCN(CCCc1c[nH]c3ccc(Br)cc13)C2	40939550	VTAMJLRZTZEHBO-UHFFFAOYSA-N	399.332	4.930	0	1	GJAF	
C[C@H](CNC(=O)c1ccc2[nH]ccc2c1)c1cccc(C(=O)c2ccccc2)c1	53297127	ZPJZVJTYHYOABS-QGZVFWFLSA-N	382.463	4.932	0	1	GJAF	
COc1cc(-c2ccc3nnc(-c4cccc(Cl)c4)n3c2)cc(OC)c1OC	82079007	GWTBCRRFBLYECB-UHFFFAOYSA-N	395.846	4.743	0	1	GJAF	
COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2Cc2ccccc2)c1	84689774	MPHKWSUKKKFSAL-UHFFFAOYSA-N	393.458	4.797	0	1	GJAF	
CC(=O)O[C@H](CC(C)C)c1ccc2c(c1)C(=O)OCc1cc(C)cc(O)c1O2	85600319	CVNKZULXGFZWIM-HXUWFJFHSA-N	384.428	4.814	0	1	GJAF	biogenic
C/C(=C\COC(=O)CC(=O)O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	85994415	GQOFKOGSLKPHLC-VCSSMNGOSA-N	394.552	4.724	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1ccc2sc(C)nc2c1	98176757	OGPWWHGEUOVJDV-QGZVFWFLSA-N	396.512	4.876	0	1	GJAF	
CC[C@H]1[C@@H]2[C@H]3Cc4ccc(OC)cc4[C@]2(CCN3CC2CCC2)CC(=O)[C@@H]1C	101762123	QRFWDSLATKWFKE-ICXCRRMWSA-N	381.560	4.615	0	1	GJAF	
CC[C@@H](COc1cccc(Br)c1)OC(=O)NCc1ccccc1	103194189	NYTCELUXMUAMHP-INIZCTEOSA-N	378.266	4.533	0	1	GJAF	
Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)s1	147274734	WNBVQXUBDLSYGE-QAUKTMFWSA-N	394.540	4.707	0	1	GJAF	
COc1cc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c2cc1Cl	586915371	KPYCSWXSCLTTES-UHFFFAOYSA-N	394.814	4.993	0	1	GJAF	
O=S(=O)(Cc1ccccc1-c1nc2ccc(Cl)cc2[nH]1)c1ccccc1	586922315	SVHXTGRNBRHWFN-UHFFFAOYSA-N	382.872	4.857	0	1	GJAF	
CC(=O)N[C@H](CSCc1ccccc1)c1nc2ccc(C(C)(C)C)cc2[nH]1	586972007	CVRNYDJAQPRDGK-HXUWFJFHSA-N	381.545	4.971	0	1	GJAF	
COc1cc(/C=C\c2nc3cc(OC)c(OC)cc3[nH]2)ccc1Br	586976429	KHRXMHZTSNDSNE-ALCCZGGFSA-N	389.249	4.522	0	1	GJAF	
Cc1c(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cnn1-c1ccc(Cl)cc1	587075195	GDPIUZWOFCCSQU-UHFFFAOYSA-N	380.732	4.934	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c(-c3cccc(C(F)(F)F)c3)nc2c1	587114146	WQTWPACTFJAYLC-UHFFFAOYSA-N	399.166	4.798	0	1	GJAF	
O=C(O)c1cc(F)cc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c12	587195162	CGOJXSLQDIRVNO-UHFFFAOYSA-N	375.403	4.607	0	1	GJAF	
Cc1ccc2c(c1)[C@@]1(CCO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587360783	WJACMYMOACUFEB-LADGPHEKSA-N	390.410	4.877	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)CC[C@@H](NC(C)=O)C3)c1	587363949	XPXNCGNZYWDHBC-MRXNPFEDSA-N	386.451	4.650	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cn(CC(F)(F)F)nc1C1CC1)CC2=O	587459508	CVEFMKFZYUHURL-KRWDZBQOSA-N	394.393	4.687	0	1	GJAF	
CC/C=C/C[C@H]1[C@H](CC(=O)O)CC[C@]12CC(=O)c1ccc(O)c(CCC)c1O2	587488974	LQQQGEAGLZIXED-DUYLERDLSA-N	386.488	4.906	0	1	GJAF	
O=C1C[C@H](c2nc(Br)ccc2F)Oc2c1ccc1c2CCCC1	587500813	DEZVWUUWDZLQCS-OAHLLOKOSA-N	376.225	4.569	0	1	GJAF	
COc1cc(C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1OC	587527144	VLKDQGJXZWEPIO-DEOSSOPVSA-N	396.483	4.558	0	1	GJAF	
O=C1C[C@@H](c2cccc(OC[C@@H]3CCCO3)c2)Oc2c1ccc1c2CCCC1	587536734	WCNFEFCRVHYLFJ-CVDCTZTESA-N	378.468	4.830	0	1	GJAF	
COc1ccc(Cl)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587550284	WLKSCOKFFWWXEH-SIKLNZKXSA-N	396.826	4.931	0	1	GJAF	
C[C@@]1(c2c(F)cc(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587554268	CSYDMQJGOSXGCG-RXVVDRJESA-N	386.325	4.687	0	1	GJAF	
CC1=C(Br)[C@@]2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587683865	PHWYMIIJCDSEDG-VFZGTOFNSA-N	389.106	4.780	0	1	GJAF	
COc1cccc(F)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587719771	LUEZNCCNQWISOM-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(F)cc(F)c2F)N1	587722603	YTAPFXLUOPRSDY-QPFGOUBPSA-N	388.202	4.803	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)cc3cccnc23)N1	587737448	ZWGBHPYBLMJAOI-OVWNDWIMSA-N	389.243	4.899	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3ncccn3)c2)N1	587776590	YEKZAIKTNQRDDU-BLVKFPJESA-N	398.279	4.669	0	1	GJAF	
Cc1oc2c(c1C)[C@]1(CCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587826959	HGPUDYDJFNEDDS-DGIBIBHMSA-N	378.285	4.912	0	1	GJAF	
CCOc1cc(-n2c(OC(C)C)ccc2OC(C)C)c(Cl)cc1C(=O)O	587941423	ONPPNCOWLORWOQ-UHFFFAOYSA-N	381.856	4.802	0	1	GJAF	
Cc1cc([C@@]2(CC(C)(C)C(=O)O)NCCc3ccc(F)c(C)c32)ccc1Cl	962091516	KVGYCUPOJDMRDC-JOCHJYFZSA-N	389.898	4.986	0	1	GJAF	
Cc1cc2c(cc1F)[C@@](CCC1OCCCO1)(c1ccc(Cl)cc1)NCC2	962147761	QFNUDGOIWHYBHA-JOCHJYFZSA-N	389.898	4.720	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@H](c1ccc(C(F)(F)F)c(F)c1)NCC3	963037034	QPYKWLXCUGQMKJ-SFHVURJKSA-N	376.353	4.636	0	1	GJAF	
Cc1ccnc2c1CCN[C@@]2(Cc1ccc(F)c(F)c1)c1ccc(Cl)cc1	963092729	WRPKXXWKSIVVER-QFIPXVFZSA-N	384.857	4.954	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2C12CCN(C(=O)c1ccc(F)cc1)CC2	963221692	ARWMJVHLGHDLAL-GOSISDBHSA-N	380.507	4.614	0	1	GJAF	
CC(C)C(=O)c1c(O)c(C=O)c2c(c1O)C[C@]1(C)C[C@@H](C(C)C)C=C[C@]1(C)O2	2356395995	ZVVVAUDWKVLMGD-CVRXJBIPSA-N	386.488	4.681	0	1	GJAF	
COc1ccc(C=C[C@H]2CO[C@@H](C=Cc3ccc(OC)c(OC)c3)C2)cc1OC	2356621842	SBQVFYLADYSTTR-UXHICEINSA-N	396.483	4.853	0	1	GJAF	
COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC4CC4)C=C3C)o2)cc1	2356833190	IFEADNZHKXDALI-NNMXDRDESA-N	395.547	4.894	0	1	GJAF	
COc1ccc(F)cc1-c1ccc2c(c1)COCC(=O)N2CCc1ccccc1	205211704	CZDWLBCFNGNKJQ-UHFFFAOYSA-N	391.442	4.607	0	3	GJAF	
CN(C)C(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12	772666	BRWDJQAJHIDPGK-CTNGQTDRSA-N	378.859	4.673	0	1	GJAF	
O=C(Cc1ccccc1)Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1	13404947	GLNOCHFLWSMEDS-UHFFFAOYSA-N	395.462	4.621	0	1	GJAF	biogenic,in-vitro
Clc1ccc([C@H](CCNCCCCCc2c[nH]cn2)c2ccccn2)cc1	13490239	ZJIDIEKNIVXLLL-NRFANRHFSA-N	382.939	4.983	0	1	GJAF	
CC[C@@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(OC)cc3Cl)ccnc21	14020666	FXOACBIOORTTBF-SFHVURJKSA-N	383.879	4.790	0	1	GJAF	
CCN(CCNC(=O)Nc1ccccc1Br)c1ccc(C)c(F)c1	14973954	DBKRSSNQAFUWTK-UHFFFAOYSA-N	394.288	4.545	0	1	GJAF	
COP(=O)(OC)O[C@@H](c1ccc(Cl)cc1Cl)P(=O)(OC)OC	29226686	VDGJDXSKNUABDV-LLVKDONJSA-N	393.096	4.895	0	1	GJAF	
CN(C)c1ccc(-c2nc(-c3n[nH]c(=S)[nH]3)cc3c2[nH]c2ccccc23)cc1	40847043	NOCPNYDIQVEXGA-UHFFFAOYSA-N	386.484	4.897	0	1	GJAF	
CC(C)Cc1ccc([C@H](C)c2nnc3sc(-c4ccccc4N)nn23)cc1	40950304	LBNQNAYXECKZBD-AWEZNQCLSA-N	377.517	4.785	0	1	GJAF	
Cc1cnccc1-c1nc(C)c2c(C)nc3c(F)cc(OCC4CC4)cc3n12	73165610	GEVPWAZNJXIORL-UHFFFAOYSA-N	376.435	4.798	0	1	GJAF	
C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)N[C@H]3CCCC[C@H]3C)c(-c3ccco3)n2)C1	82141887	ZCAWTFIKYBLQGG-NTDBWNAOSA-N	396.535	4.527	0	1	GJAF	
Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccncn3)c1)=N2	101383299	KSPQZUXVGDOVER-UHFFFAOYSA-N	396.372	4.934	0	1	GJAF	
CCCNC(=O)c1c(NC(=O)C23C[C@H]4CC2C[C@@H](C4)C3)sc2c1CCCC2	101500781	TZRPPFLLPYYBGD-MNJSFFNPSA-N	386.561	4.532	0	1	GJAF	
O=c1cc(-c2noc(CCC3(c4cc(F)cc(F)c4)CCCCC3)n2)cc[nH]1	114751185	PUYCOEUYHMGUKY-UHFFFAOYSA-N	385.414	4.538	0	1	GJAF	
O=C(c1ccc(Oc2ncccc2[C@@H]2CCCO2)cc1)c1nc2ccccc2[nH]1	139129995	PYQKQNHBHYHJMF-FQEVSTJZSA-N	385.423	4.833	0	1	GJAF	
CC(C)(NC(=O)c1ccc2ccsc2c1OCCCc1ccccc1)C(=O)O	139938683	FZZJWKALYVWTDH-UHFFFAOYSA-N	397.496	4.506	0	1	GJAF	
COc1cc(Nc2nc3cccc(-c4nc(C)[nH]c4C)c3o2)cc(OC)c1OC	169328959	VVEBCQLECIQGHE-UHFFFAOYSA-N	394.431	4.604	0	1	GJAF	
Cc1cc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2cc1C	587002411	FCHNQIFKIBNCRK-LBPRGKRZSA-N	385.261	4.578	0	1	GJAF	
Oc1c(Br)ccc2nc(-c3cc(F)cc(Br)c3)[nH]c12	587161339	PUJNTJAGPSAWHG-UHFFFAOYSA-N	386.018	4.600	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(-c4ccc(C)cc4)nc4ccccn14)[C@@H](C2)C3=O	587435758	JLTCQAVURQSHGV-BVZFJXPGSA-N	396.446	4.807	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1ccc(CC)cc1)CC2=O	587471385	RKMYPRYEEBVWSK-QHCPKHFHSA-N	381.472	4.660	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCc1nc(Cl)ccc12	587550851	CGACWIAMAHTLHC-KNQAVFIVSA-N	393.826	4.634	0	1	GJAF	
Cc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnc1Cl	587551487	FWMARKLSIGJIBG-UTKZUKDTSA-N	381.815	4.626	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCc1cccc(Cl)c12	587551854	KOSKKJLXSQIOCE-KNQAVFIVSA-N	378.811	4.849	0	1	GJAF	
CCC(C)(C)c1ccc(OCc2nc3ccc(C(=O)OC)c(OC)c3[nH]2)cc1	587564960	RKEWMKRHKNETSG-UHFFFAOYSA-N	382.460	4.625	0	1	GJAF	
CCC[C@]1(c2cn(CC)nc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587582098	NXFIETIANIYWQL-NFBKMPQASA-N	392.455	4.574	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccn2)(C2CCCC2)N1	587773730	RSRGWKNBOAWQTR-XCLFUZPHSA-N	389.312	4.951	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(/C=C/c2ccc(C=O)cc2)N1	587816390	XOIVMHMUDFDARH-LDHDXPGBSA-N	388.280	4.864	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCc2ccc(O)cc2)N1	587830234	CETYESRHHAEIND-BLVKFPJESA-N	378.285	4.676	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(Cl)cc1	587860716	FFLYJLONYRFZKH-UHFFFAOYSA-N	380.753	4.919	0	1	GJAF	
CO[C@@H](C)COC1CCC(c2nc3cc(C)c(Br)cc3[nH]2)CC1	587951239	GJAKUMOIEHQALS-HSBZDZAISA-N	381.314	4.712	0	1	GJAF	
Brc1ccc2c(c1)[C@@H](c1cccc(-c3ncccn3)c1)NC1(CC1)C2	961326797	RSAXLCUXIPOCHT-LJQANCHMSA-N	392.300	4.674	0	1	GJAF	
CC1=C[C@H](C)[C@H]([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)[C@H](C)C1	962707362	PQYTYXZXCXPBRT-YIKFVIFPSA-N	385.401	4.723	0	1	GJAF	
CCOc1cc(F)ccc1-c1cc(NC(=O)C2CCCCC2)c2nnc(C)n2c1	1857560434	MEBPTRSNCZZIRT-UHFFFAOYSA-N	396.466	4.761	0	1	GJAF	
Fc1ccc(-c2cn(Cc3cn(-c4ccccc4)nc3-c3ccccc3)nn2)cc1	1857640430	JPYDELNQEQVDGX-UHFFFAOYSA-N	395.441	4.985	0	1	GJAF	
C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C	13911813	WGVPSTQRQHGEEP-QRWLVFNGSA-N	377.517	4.776	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](C)N(CC(=O)c1c(C)[nH]c3cc(C)ccc13)CC2	16041856	DULSPCXSOQRNAF-MRXNPFEDSA-N	392.499	4.604	0	1	GJAF	biogenic
COc1ccc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)cc1	35942623	KJWWUZLJAFQTOM-UHFFFAOYSA-N	375.424	4.632	0	1	GJAF	
Cc1cccc(C)c1CNc1cc(-n2ccccc2=O)cn2c(Cl)c(C)nc12	45496969	LPDVQMUZUBVUOD-UHFFFAOYSA-N	392.890	4.676	0	1	GJAF	
Cc1ccc(NC(=O)NCCCCNC(=O)Oc2ccc(C(C)C)cc2)cc1	68586710	QFYSLPRJMIFSED-UHFFFAOYSA-N	383.492	4.809	0	1	GJAF	biogenic
CCN(CC)C(=O)c1cccc([C@@](O)(c2ccc(Cl)cc2)c2cccnc2)c1	72103506	CHBHNYVRFILVPE-QHCPKHFHSA-N	394.902	4.501	0	1	GJAF	
NC(=O)c1cccc(-c2cccc(OC(=O)NCCCCc3ccccc3)c2)c1	72118004	VTIBTSKQFUMCHP-UHFFFAOYSA-N	388.467	4.564	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1cccs1)n2CCc1ccccn1	82186620	WEZVPHDPDTYOPA-UHFFFAOYSA-N	392.532	4.795	0	1	GJAF	
Cc1csc(N(C(=O)[C@H](C)Sc2ccc(-c3ccccc3)nn2)C2CC2)n1	84758925	PUVLCLUXGUVHNN-AWEZNQCLSA-N	396.541	4.585	0	1	GJAF	
CCCC(C(=O)O[C@@H]1CC[C@H]2CC[C@H]1N2C)(c1ccccc1)c1ccccc1	101225577	UDETVFPQVHXGDX-DNVJHFABSA-N	377.528	4.941	0	1	GJAF	
CCOc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC(C)C)ccc1O	103994745	STJHJBZFCYNHFU-FQEVSTJZSA-N	385.460	4.551	0	1	GJAF	
CN1CCCC[C@@H]1Cn1cc(C(=O)N2CCC[C@H]3CCCC[C@H]32)c2ccccc21	261137288	MIDRJPJGWXMBPG-TXTKFYIRSA-N	393.575	4.920	0	1	GJAF	
Cc1cnn(C[C@H]2CC[C@H](NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1	261169850	SSMMCKPZYZKUOL-CTYIDZIISA-N	399.844	4.853	0	1	GJAF	
Cc1cc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2cc1C	586965980	BARFTMIVKUTTAD-UHFFFAOYSA-N	389.528	4.989	0	1	GJAF	
CCOc1cc(/C=C/c2nc3ccc(C)nc3[nH]2)cc(Br)c1OC	586977788	IRAOEIMKVMKPOV-SOFGYWHQSA-N	388.265	4.607	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1cccc2nc(O)n(c12)CC3	587106118	LTQFGFKVKMLMSV-UHFFFAOYSA-N	389.414	4.725	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCC(C(=O)O)(c3ccc(Cl)cc3)CC1)O2	587380534	WBJDTMKQDGBTRF-UHFFFAOYSA-N	399.874	4.531	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1cccc3cc(O)[nH]c13)O2	587395343	BHNKZELNCUWKCB-DEOSSOPVSA-N	384.435	4.673	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccccc1)([C@@H]1CCOC(C)(C)C1)O2	587412751	OGGSBBBSUVSTCI-HOYKHHGWSA-N	379.500	4.729	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1cccc(OC(F)(F)F)c1)(C1CC1)[C@@H](C2)C3=O	587421936	MQFDZYIVKABQBK-JXFKEZNVSA-N	390.357	4.647	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ncccn2)cc1	587585763	HTYWLDFGUQORET-NFBKMPQASA-N	396.402	4.552	0	1	GJAF	
CSc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587614658	UDUKZGIQBVABQC-DENIHFKCSA-N	378.449	4.991	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1-c1nc2c(Cl)ccc(Cl)c2s1	587653042	BRHZIVLDINTGQQ-UHFFFAOYSA-N	382.659	4.956	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ncc(F)cc2Cl)N1	587734330	QPBVNFFYWIJSGX-VPTHRUTESA-N	387.655	4.573	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3cnccn3)c2)N1	587772210	DXZJIDSPRPBBTA-YUNKPMOVSA-N	398.279	4.669	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2sc(Cl)nc2Cl)N1	587856701	YXIUTHXTWKZWGA-GPXNAGAYSA-N	396.112	4.975	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc(F)cc(Br)c2[nH]1	587932204	VPSVQXROJNZXND-KZULUSFZSA-N	375.241	4.918	0	1	GJAF	
CCCCCOc1ccc2c(c1OC)CN1CCc3cc(OC)c(O)cc3[C@@H]1C2	653724746	JKAFEYNVKSARQQ-FQEVSTJZSA-N	397.515	4.634	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1[C@@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963175691	MFYXWVZVUYXDDO-JUTNTEDWSA-N	375.818	4.825	0	1	GJAF	
Cc1ccc([C@@]2(C)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)s1	963177378	NMFGFFKTJRJCOK-CJNGLKHVSA-N	389.826	4.591	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@]12c1ccccc1C(=O)c1c(O)cccc12	963238194	ZSDVWWOCJCNYHC-MRDQGFSESA-N	383.491	4.885	0	1	GJAF	
Cc1cccc(C(=O)Cn2cc(Cn3c4ccccc4c4ccccc43)nn2)c1	1857548236	WOLHYIJKXVZRSR-UHFFFAOYSA-N	380.451	4.626	0	1	GJAF	
C[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(F)cc1Cl)c1ccccc1	1857571237	YSFOYDKIPZXDFY-DIFFPNOSSA-N	378.856	4.600	0	1	GJAF	
CC(=O)Nc1cccc(-c2cn3c(-c4ccc5c(ccn5C)c4)cnc3cn2)c1	1857596990	AMYMOSLKGJAAQY-UHFFFAOYSA-N	381.439	4.513	0	1	GJAF	
Clc1cccc(-c2cnc([C@H]3COCCN3Cc3c[nH]c4ccccc34)[nH]2)c1	2356427861	PFSUUXIDGRIYAM-OAQYLSRUSA-N	392.890	4.785	0	1	GJAF	
COc1c(Cl)c(O)c2c(=O)c(-c3ccc(O)c(Cl)c3)coc2c1Cl	13451751	REXBVZLBTQFFQZ-UHFFFAOYSA-N	387.602	4.840	0	1	GJAF	biogenic,in-vitro
CC(C)C[C@@H]1C[C@]2(C=C[C@H](C(C)C)CC2)Oc2c(C=O)c(O)c(C=O)c(O)c21	15210040	IGHWKBGONDMTMG-NXHTTZLHSA-N	386.488	4.996	0	1	GJAF	endogenous,in-man
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@H](C)CC2	16052555	UQKSYQYWUHUIEH-GFCCVEGCSA-N	376.547	4.669	0	1	GJAF	in-vivo
Cc1cc(C)cc(-c2c(OC[C@H]3CCCNC3)c3ccc(Cl)cc3[nH]c2=O)c1	26576987	XXHARMJRPKABJU-INIZCTEOSA-N	396.918	4.844	0	1	GJAF	
COc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@H](c3ccc[nH]3)C2)cc1	28653586	PYGUTGPRQBDIHV-FQEVSTJZSA-N	376.485	4.571	0	1	GJAF	
COC(=O)c1cccc(-c2nnc(CCCCCCCc3ccccc3)o2)n1	40394720	RUVDSRCUPQHETA-UHFFFAOYSA-N	379.460	4.654	0	1	GJAF	
Cc1ccc(-c2sc(COc3ccc(OCC(=O)O)c(C)c3)nc2C)cc1	48957410	ZQQVIVSFEQIIMG-UHFFFAOYSA-N	383.469	4.778	0	1	GJAF	
CC1CCN(c2ncc(C(=O)NCC3CCCCC3)c(-c3ccccc3)n2)CC1	82132636	VCMAMSJDOWWNOF-UHFFFAOYSA-N	392.547	4.690	0	1	GJAF	
C[C@@]1(c2cccc(/C=C/C(=O)Nc3ccc(Cl)cc3)c2)CCSC(N)=N1	96174356	NFDMMLYHZFVISM-JOCSGSGBSA-N	385.920	4.659	0	1	GJAF	
CCCCCn1c2ccccc2c2cc(C(=O)NCC3CCNCC3)ccc21	96938074	LDJRTFZALVXXOJ-UHFFFAOYSA-N	377.532	4.714	0	1	GJAF	
CSc1ccc([C@@]2(O)C[C@@H]3CC[C@H](C2)N3Cc2c[nH]c3ccccc23)cc1	101185155	VZZGBKXBBHQYML-MOJGAOKDSA-N	378.541	4.904	0	1	GJAF	
CN(C)C1(c2ccccc2)CCC2(CC1)NCCc1c2[nH]c2ccc(F)cc12	114002732	JBRPRZXCKRICQC-UHFFFAOYSA-N	377.507	4.679	0	1	GJAF	
COc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O	143897051	ICEHJLRFYGUVQV-PMOLBWCYSA-N	395.547	4.686	0	1	GJAF	
CN1C/C(=C\c2cccc(Cl)c2)C2=NN(C)[C@@H](c3cccc(Cl)c3)[C@H]2C1	169326449	MICKIUNHKIJNBI-ZUWGYOPLSA-N	386.326	4.981	0	1	GJAF	
OC[C@@H]1O[C@H](c2ccc3c(c2)OCO3)C=C[C@H]1Oc1ccc(C2CCCC2)cc1	299813306	KNTJBFBRXBXFAK-FJIJXJHWSA-N	394.467	4.509	0	1	GJAF	
CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(O)c3ccc(Cl)cc3n2)c1	299838574	VIPBSLDWIWDTTF-UHFFFAOYSA-N	390.270	4.581	0	1	GJAF	
Cc1c(Oc2cccc(F)c2F)c(OC(C)C)nn1-c1ccc(C2CC2)nn1	474609308	PCRUWZUFJFWBPE-UHFFFAOYSA-N	386.402	4.706	0	1	GJAF	
Fc1cc2nc(-c3csc(=Nc4cccc5ncccc45)[nH]3)[nH]c2cc1F	587017091	HVCBNAJWXCXTAV-UHFFFAOYSA-N	379.395	4.678	0	1	GJAF	
Cc1c(Cl)ccc2nc(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c12	587042440	JOYUUFSBAHDVGU-AWEZNQCLSA-N	378.284	4.834	0	1	GJAF	
FC(F)(F)Oc1cc(Br)c2[nH]c(-c3ncccc3Cl)nc2c1	587065732	WPVNGIHMHLECFY-UHFFFAOYSA-N	392.562	4.939	0	1	GJAF	
Brc1ccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2n1	587193126	TXXDUVGFXJZGMG-UHFFFAOYSA-N	393.288	4.927	0	1	GJAF	
NC(=S)Nc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587209125	JYYBZAULXUIXKR-UHFFFAOYSA-N	381.460	4.769	0	1	GJAF	
CC1(C)CC2(CC(C)(C)N1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587343550	COOCZCBMOZJERI-IBGZPJMESA-N	383.463	4.570	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3cc(Br)ccc3n1)O2	587373965	WFELHVWIZWPQND-GOSISDBHSA-N	383.245	4.594	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Cc3ccc(Cl)nc3)cc1)O2	587379486	IVOZDDDPKXSSCG-HXUWFJFHSA-N	378.859	4.923	0	1	GJAF	
Cn1c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)nc2cc(Cl)ccc21	587499929	OCFBXGODYPMZKX-QFIPXVFZSA-N	380.875	4.986	0	1	GJAF	
C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587516863	FOPVSCIKGXYNNV-DXMSMQRWSA-N	399.531	4.935	0	1	GJAF	
CC(C)(C)OC(=O)CC12CC([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)(C1)C2	587525287	UNXNVYKCUODGNM-HLJPNSHOSA-N	382.500	4.801	0	1	GJAF	
Cc1c(F)cccc1CC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587555260	GCYJHTXOVMZAMN-TZIWHRDSSA-N	378.399	4.803	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(F)cc1)C1CC1	587568592	FTBSNGJNRNGUFL-REWPJTCUSA-N	376.383	4.798	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CSCc1c(F)cccc12	587569424	KYNIWKABDLICHG-KNQAVFIVSA-N	394.423	4.635	0	1	GJAF	
COCCCc1ccccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587791441	INGGUZGMUYREHO-XCLFUZPHSA-N	392.312	4.791	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc3c2OC(C)(C)C3)N1	587836322	ZZWULZVGLGVOKI-BBATYDOGSA-N	390.296	4.925	0	1	GJAF	
Oc1cc(Cc2ccccc2)c(O)n1-c1cnc2cc(Br)ccc2c1	587940499	PPROLNBWSYRQIX-UHFFFAOYSA-N	395.256	4.790	0	1	GJAF	
Clc1[nH]c2c(Br)c(I)ccc2c1Cl	653900947	RNPGWXSZZGFGFB-UHFFFAOYSA-N	390.833	4.842	0	1	GJAF	biogenic
CCCc1ncc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)s1	962963089	XFQUUFXMCHZUTJ-SFHVURJKSA-N	396.478	4.855	0	1	GJAF	
COc1ccc(C2=C[C@@]3(NCCc4c(C)ccnc43)c3cccc(C)c3O2)cc1	963070614	OYAVRRVMFQYLLF-RUZDIDTESA-N	384.479	4.530	0	1	GJAF	
CC(C)CN1CC2=C(C1=O)[C@]1(C)CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]1CC2	2356792702	KBSPPVAFTKEBPX-GKUMMSIHSA-N	387.564	4.889	0	1	GJAF	
COc1c(C)cc([C@H](O)c2nc(-c3ccccc3C(F)(F)F)c[nH]2)cc1C	61905282	MDFBWLUCKJILBW-KRWDZBQOSA-N	376.378	4.803	0	3	GJAF	
O=C(NCc1cccc2ccccc12)[C@H]1CCCN(c2nc3ccccc3o2)C1	201461516	WXYFUTZXCKXERG-IBGZPJMESA-N	385.467	4.514	0	3	GJAF	
COc1cc2nccc(Oc3ccc(NC(=O)c4ccco4)cc3)c2cc1OC	13859499	KFXSUBJQTMUSBF-UHFFFAOYSA-N	390.395	4.890	0	1	GJAF	
CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(=O)C(C)(C)C)c1	26006024	PFZPVZOYGCLEJB-UHFFFAOYSA-N	382.456	4.821	0	1	GJAF	
CN1CCN(C2=Nc3cc(F)ccc3Nc3sc(-c4ccccc4)cc32)CC1	27993657	ODLKKPTWQGGRQI-UHFFFAOYSA-N	392.503	4.937	0	1	GJAF	
Cc1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OCCCO)cc1	28218780	AILXYVKRIDLPGA-UHFFFAOYSA-N	390.505	4.537	0	1	GJAF	
C[C@H]1CNCC=C1CNC(=O)c1c(-c2cccc(Cl)c2)ccc(Cl)c1F	49046105	TYUMDAPLVZDIBN-LBPRGKRZSA-N	393.289	4.695	0	1	GJAF	
C[C@H](Oc1cc(-c2cn(C)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl	72180311	WLWMSFIVIJARDB-VIFPVBQESA-N	381.238	4.650	0	1	GJAF	
CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(C)c(-c4ccccc4)c3)nc2c1	84688066	UFIJMRPHGQWUEU-UHFFFAOYSA-N	376.481	4.999	0	1	GJAF	
O=C(Cc1ccccc1)Nc1onc(-c2ccccc2Cl)c1-c1ccncn1	117394587	KDFXVEJGQLQPSP-UHFFFAOYSA-N	390.830	4.633	0	1	GJAF	
CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(F)c(C)n4)ccn23)c1	169704690	WBFFNZJZYFRPAR-UHFFFAOYSA-N	389.434	4.652	0	1	GJAF	
Fc1ccc(CNc2cc(Cc3ccccc3)nc(N3CCCCC3)n2)cc1	299834353	LFMATWMHQOHLOO-UHFFFAOYSA-N	376.479	4.809	0	1	GJAF	
CCCOc1cc2nc(CCc3scnc3C)[nH]c2cc1Br	587026197	BGBCDZJGOPDFCP-UHFFFAOYSA-N	380.311	4.664	0	1	GJAF	
COc1cc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c2cn1	587068673	WVOHUSIQZIRCGX-UHFFFAOYSA-N	391.818	4.733	0	1	GJAF	
FC(F)(F)CSc1cc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)ccn1	587091554	KZZAAPQRIRSLPJ-UHFFFAOYSA-N	379.194	4.981	0	1	GJAF	
Fc1cc2nc(-c3ccc(F)c(Br)n3)[nH]c2cc1C(F)(F)F	587156179	XZYBJLYOHOPBHH-UHFFFAOYSA-N	378.098	4.684	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3)nc2c1	587162605	XPMKHIOSWYWZBR-QWHCGFSZSA-N	389.224	4.522	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(O)cc1)(c1ccc(Cl)cc1)O2	587377432	IHIYNVSLFPRDMD-JOCHJYFZSA-N	379.843	4.845	0	1	GJAF	
O=C1C[C@H](c2cn3ccc(Br)cc3n2)Oc2c1ccc1c2CCCC1	587497073	JUPRBVBQVPWOLQ-GOSISDBHSA-N	397.272	4.682	0	1	GJAF	
C[C@H](c1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1)N(C)C	587571489	LHHIALQHJJTIAE-OECQAKIHSA-N	389.451	4.718	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(-c3ccccc3)on2)N1	587796880	RAJGLTVVQAPERM-WYRIXSBYSA-N	387.252	4.867	0	1	GJAF	
COc1cc(/C=C/[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587804941	DMXGMJWFWBRJNC-COWSQLTNSA-N	392.268	4.591	0	1	GJAF	
CNc1ccccc1[C@]1(C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962647971	VTGSLZUINUCLEX-GJZUVCINSA-N	383.539	4.739	0	1	GJAF	
COc1cccc([C@@]2(c3cccc(C)c3)c3ccc(F)cc3C[C@H]3CCCN32)n1	963104200	HTEIMPAQJDWRNI-PXDATVDWSA-N	388.486	4.850	0	1	GJAF	
O=C(C[C@@]1(C(F)(F)C(F)(F)F)NCCc2cc(Cl)ccc21)c1ccco1	963381215	RWXXTVFSCBVVBA-OAHLLOKOSA-N	393.739	4.745	0	1	GJAF	
COc1cc2cc([C@H](OC(C)=O)c3ccc4ncccc4c3)oc2cc1OC	1772585649	HGCSTWZUTKLARU-JOCHJYFZSA-N	377.396	4.651	0	1	GJAF	
COc1ccc(Nc2c(-c3[nH]cnc3C)nc3ccc(Br)cn23)cc1	1857570123	LURATXYOUWOIPA-UHFFFAOYSA-N	398.264	4.548	0	1	GJAF	
Cn1c(=NCc2ccccc2)[nH]c2cnc(Nc3cccc(C(F)(F)F)c3)cc21	1857617093	YTMHALWEYTYWLM-UHFFFAOYSA-N	397.404	4.765	0	1	GJAF	
Cc1nc2ccccc2c2oc(C(=O)NCCCN3[C@H](C)CCC[C@H]3C)cc12	4902843	VUORQSGMKPNLTG-HZPDHXFCSA-N	379.504	4.672	0	1	GJAF	
Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ncncc2[nH]1)C(F)(F)F	34635754	ADHVTOAGYGEFSM-IBGZPJMESA-N	395.400	4.609	0	1	GJAF	
Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(-c2ccccc2)c1	45495210	GDGHGXAILIZPNP-UHFFFAOYSA-N	398.395	4.781	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)NCC2CCCCC2)c(-c2cccc(C)c2)n1	82145300	OMUQNHYZIILRBT-QGZVFWFLSA-N	380.536	4.973	0	1	GJAF	
O=C(Nc1cncc(Oc2ccc(C(F)(F)F)nc2)n1)c1cccc(Cl)c1	96175629	FFWZQXJIQQIKPV-UHFFFAOYSA-N	394.740	4.588	0	1	GJAF	
COc1ccc2[nH]cc(CN3[C@H]4CC[C@@H]3C[C@@](O)(c3ccc(Cl)cc3)C4)c2c1	101185186	HFZAKKDYDONOQJ-MOJGAOKDSA-N	396.918	4.845	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)C[C@H](c1ccnn1C)CC4)-c1ccccc1C2=O	587097830	QFWZWMSKRDRAEY-OAHLLOKOSA-N	379.463	4.761	0	1	GJAF	
COc1cc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c2cc1OC	587137835	NPDJWXGMMRYRBR-UHFFFAOYSA-N	385.620	4.802	0	1	GJAF	
Fc1cc2[nH]c(-c3cc(Br)cnc3F)nc2cc1C(F)(F)F	587178122	QTSXNCZJWDBUQG-UHFFFAOYSA-N	378.098	4.684	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2ccc(F)c(Br)c2[nH]1	587233420	OUVVAWHJGHIEHW-GXSJLCMTSA-N	398.276	4.625	0	1	GJAF	
CN(C)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587332355	DLDNCKMOSKCRGI-VWNXMTODSA-N	391.442	4.872	0	1	GJAF	
CC(=O)C[C@@H]1CCCC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587353811	PAFISTWBUIXTOS-POCHDABASA-N	382.431	4.798	0	1	GJAF	
C[C@@]1(c2cc(C(=O)O)cs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587375197	LNBUAGHNDHYMHE-NQIIRXRSSA-N	398.411	4.565	0	1	GJAF	
Cc1cccc(C(=O)Oc2cccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)c1	587402461	DEWVNVOJTGFNAM-QFIPXVFZSA-N	387.435	4.811	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cnc(Nc4ccc(F)cc4)s1)[C@@H](C2)C3=O	587426299	BYFXMDHINREYLN-BTYIYWSLSA-N	396.443	4.697	0	1	GJAF	
COc1cc(Cl)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587548265	OZXPAOBCXBAVNN-WIYYLYMNSA-N	382.799	4.757	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Cl)nc1Cl	587554305	WZBDUWGZTKFQHA-YJBOKZPZSA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1coc(-c2ccccc2)n1	587586583	KTCXAROJWNZUTD-UGKGYDQZSA-N	385.375	4.750	0	1	GJAF	
CCCn1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C2CC2)n1	587762163	DPPFBUYXSIMIMI-WLRWDXFRSA-N	392.316	4.696	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn(C3CCCC3)c2)N1	587762366	YBGSHWDTMTZTEH-VOJFVSQTSA-N	378.289	4.523	0	1	GJAF	
Cc1cc2nc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)[nH]c2cc1C	587802387	MCEWFLBVGNIHDJ-ADLMAVQZSA-N	388.284	4.705	0	1	GJAF	
COc1cc2c(cc1OC)[C@](Cc1ccccc1C)(c1ccco1)N(C)[C@H](C)C2	962636447	SGALUSVGLTZVSF-IQGLISFBSA-N	391.511	4.968	0	1	GJAF	
CCCc1ccc([C@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)s1	962661311	HTVSNFDDOBTKMO-XZOQPEGZSA-N	394.540	4.611	0	1	GJAF	
O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2csc3ccccc23)N1	962699341	ISGCOLKXJXLQIL-NVXWUHKLSA-N	395.377	4.748	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(CC(=O)Nc2ccc(Cl)cc2)N1	962945755	KJUGSUGBGMHRNP-OYHNWAKOSA-N	381.907	4.990	0	1	GJAF	
CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)CSc1nnc2c(n1)[nH]c1ccccc12	12623287	GZLLUFUUOFHFEG-ZQIUZPCESA-N	398.532	4.602	0	1	GJAF	
COc1ccc(-c2ccc(C(=O)NCCCCc3cccnc3)cc2)cc1OC	29481040	HVGASOZHTGTJGC-UHFFFAOYSA-N	390.483	4.519	0	1	GJAF	
CN(C)CCN1CCCc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc21	40567169	PWVVOROZDYNQCU-UHFFFAOYSA-N	399.538	4.920	0	1	GJAF	
NC(=O)c1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccccc3F)n2)cc1	43062761	IHUAYBMGYWVPNM-UHFFFAOYSA-N	375.378	4.583	0	1	GJAF	
CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(O)cc1	49047330	FAUVTFXYMIODKA-LPWQTFTOSA-N	392.421	4.634	0	1	GJAF	
O=C(O)C1(F)CCN([C@@H]2CC[C@]3(Cc4ccccc4Oc4ccccc43)C2)CC1	64446646	DBFNYFZBHMQFLI-JPYJTQIMSA-N	395.474	4.714	0	1	GJAF	
CCC(=O)OCCCc1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1	72125989	XDGRTOUNCQCWMA-UHFFFAOYSA-N	382.412	4.723	0	1	GJAF	biogenic,in-vitro
CC[C@H](COC)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)nccc21	84671863	ICYSJJKETKNVBM-CYBMUJFWSA-N	392.286	4.671	0	1	GJAF	
O=C(O)c1ccc(Nc2nccc(Nc3ccccc3OC(F)(F)F)n2)cc1	89465251	VKIURNGMKFWIQX-UHFFFAOYSA-N	390.321	4.561	0	1	GJAF	in-vitro
COc1ccc(C)cc1NC(=O)OC1C[C@@H]2CCC[C@@H](C1)N2Cc1ccncc1	100080566	VIZGKVVZVPZTDJ-OALUTQOASA-N	395.503	4.533	0	1	GJAF	
CCN1CCN(C(C)C)[C@@H]2CCn3c(c(C)c4cc(Br)ccc43)[C@H]21	253641736	SJMMYDKOSBAHKK-QUCCMNQESA-N	390.369	4.572	0	1	GJAF	
CC(C)[C@](C)(O)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1	586891080	SEIUXQXVUVJMAO-IBGZPJMESA-N	389.293	4.768	0	1	GJAF	
Cn1ncc2cccc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)c21	586986305	AHPTVBVUHALPCT-UHFFFAOYSA-N	377.403	4.706	0	1	GJAF	
Cc1cc(Br)c2[nH]c(CCCC(=O)c3ccc(Cl)cn3)nc2c1	587082550	RWPGYRFPFKPGCM-UHFFFAOYSA-N	392.684	4.888	0	1	GJAF	
COC(=O)c1cc2[nH]c(Cc3ccc(-c4ccccc4)c(F)c3)nc2cc1OC	587145642	MRWGHYYNRUGISX-UHFFFAOYSA-N	390.414	4.755	0	1	GJAF	
O=C(N[C@@H](c1ccccc1)c1nc2ccc3c(c2[nH]1)CCCC3)c1ccccc1	587220344	AMIGDPCIOZTTFR-QFIPXVFZSA-N	381.479	4.961	0	1	GJAF	
C[C@H](N=O)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587338460	QDTRHSJKRGSBGF-BKAZIGDYSA-N	391.398	4.941	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)CC[C@]2(CNC(=O)C2)C3)c1	587363685	SJZOJDBGONVBSX-VWLOTQADSA-N	398.462	4.652	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N(C)C)(c1ccc(C(C)(C)C)cc1)O2	587385694	DXYRCNGTVAFLHF-LCJITAHGSA-N	378.516	4.811	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CCCc4nc(-c5ccccc5)sc41)[C@@H](C2)C3=O	587451914	LOXWNKLLRSKFIV-HJPURHCSSA-N	389.476	4.798	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CC(c1cccc(F)c1)C2	587570442	KQSSEPLOPSVJAG-NKTGRTDOSA-N	376.383	4.809	0	1	GJAF	
CCOc1ccc(C)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587598830	VLKXSBKSQLZDBN-OFNKIYASSA-N	376.408	4.802	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc3ncoc23)N1	587778840	QYKROQBBLNRJHL-MGNBDDOMSA-N	375.241	4.527	0	1	GJAF	
CC1=C(c2ccc3nc(Cc4cccc(-c5ccccc5)c4)[nH]c3c2)NNC(=O)C1	587961754	PGKYTWHRMRXLGC-UHFFFAOYSA-N	394.478	4.576	0	1	GJAF	
CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2c1	587967674	QNZFPQHFTXQLNN-HUUCEWRRSA-N	377.554	4.571	0	1	GJAF	
CC/C(=C/c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1)c1ccc(C)cc1	587969249	ZZXJKWSHJTXMDF-VKAVYKQESA-N	397.544	4.852	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](C)(CC(=O)c1ccccc1Cl)N(C)[C@@H](C)C2	962577404	YNEFVJKZNRAVJA-RCDICMHDSA-N	387.907	4.722	0	1	GJAF	
COC(=O)[C@H]1CCCc2ccccc2[C@@]12NCCc1cccc(-c3ccccc3)c12	962661780	DMBITRDVTNPJPM-SHQCIBLASA-N	397.518	4.868	0	1	GJAF	
C[C@]1(c2cc(-c3c(Cl)cccc3Cl)no2)NCCc2nc3ccccn3c21	962979795	AKPISHAERVCVPA-HXUWFJFHSA-N	399.281	4.705	0	1	GJAF	
Oc1ccc(OC(F)(F)F)c([C@H]2NCCc3c(Cl)cc(Cl)cc32)c1	963126261	WBLNKAKWWVIXMV-HNNXBMFYSA-N	378.177	4.833	0	1	GJAF	
O=C1CCCC[C@H]1[C@@]1(c2cccc(C(F)(F)F)c2)NCCc2ccc(O)cc21	963328492	GTSVFMRTVQDOJM-WIYYLYMNSA-N	389.417	4.560	0	1	GJAF	
COc1ccc([C@@]2(c3ccccc3Cl)NCCc3ccc(O)cc32)c(C)c1	963329395	NQAIIEPHOZCTKB-QHCPKHFHSA-N	379.887	4.800	0	1	GJAF	
FC(F)(F)[C@H]1CN(Cc2ccccc2)CC[C@@]12NCCc1cccc(Cl)c12	963381788	YLCURHRKRUWANA-AZUAARDMSA-N	394.868	4.765	0	1	GJAF	
CCOC(O)=C(c1nc2ccccc2[nH]1)n1c(-c2ccco2)nc2ccccc21	1857741966	KTDFUJQZKYHISW-UHFFFAOYSA-N	386.411	4.942	0	1	GJAF	
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)C(C)(C)[C@@H]3O	6381596	CIDDLYINUXNKQS-XUSGNXJCSA-N	384.472	4.770	0	1	GJAF	
COc1c(-c2ccc3cc(C)cc(OC)c3c2O)ccc2c1[C@H](C)N[C@H](C)[C@@H]2O	15121594	ZOHFADSZDMVMQC-VVYDWRJNSA-N	393.483	4.624	0	1	GJAF	biogenic
Cc1ccc(-c2nc(C(=O)NN3CCCCC3)n(C)c2-c2ccc(C)cc2)cc1	28121965	WOPRDVHBRJFDQW-UHFFFAOYSA-N	388.515	4.502	0	1	GJAF	
CCOc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)ccc1OC	28827109	AZFULYRYQKRUCE-UHFFFAOYSA-N	397.544	4.780	0	1	GJAF	
COc1ccc2c(c1)C(CCCN1CCc3cc(OC)c(OC)cc3C1)=CCC2	29060162	NLSOIGZWHUMJEN-UHFFFAOYSA-N	393.527	4.881	0	1	GJAF	
Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(c1ccccc1)C2=O	34806308	QOGSEZRHWWWULE-UHFFFAOYSA-N	398.293	4.983	0	1	GJAF	
N[C@@H]1CCCN(Cc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)c2)C1	45228207	YZWPUUNTRXVADS-GOSISDBHSA-N	388.540	4.882	0	1	GJAF	
COc1cc(OC)cc(C2=C(c3cc(OC)cc(OC)c3)C(C)(C)NC2(C)C)c1	82157263	RRSVOSFBDNEJIS-UHFFFAOYSA-N	397.515	4.792	0	1	GJAF	
CC(=O)[C@H]1[C@@H](c2cccc(C(F)(F)F)c2)NC(=O)N(Cc2ccccc2)[C@@H]1C	169357782	AHCWZEKNBFRKFE-ZNZDAUKMSA-N	390.405	4.566	0	1	GJAF	
O=C(Nc1cccc(Cl)c1)c1ccc(OCCCN2CCCCC2)cc1O	261101929	GMXMMAGQJDWOPA-UHFFFAOYSA-N	388.895	4.553	0	1	GJAF	
FC(F)(F)c1ccc2ncc(-c3nc4cc(Br)ncc4[nH]3)cc2c1	587113713	XREFOHKQLPGVMV-UHFFFAOYSA-N	393.166	4.954	0	1	GJAF	
COc1cc2nc(/C=C/c3cccc(I)c3)[nH]c2cc1C	587184804	WTENANCFUCGWCG-VOTSOKGWSA-N	390.224	4.655	0	1	GJAF	
CC(C)O[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1(C)C	587354585	VGGYQZQEJZADIA-TXTKFYIRSA-N	384.447	4.853	0	1	GJAF	
CCCOc1cc(Br)ccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587377093	KXKIHCREHVWGDV-GOSISDBHSA-N	390.277	4.835	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccco1)(c1coc3ccc(O)cc13)O2	587414587	WCRHGMCCDRPZCC-QFIPXVFZSA-N	375.380	4.531	0	1	GJAF	
CC[C@]1(c2ccc(C(F)(F)F)cc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587422909	WBZKIUROIKKIER-AUUYWEPGSA-N	380.337	4.906	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCO[C@H](c3ccc(OC)cc3)C1)CC2=O	587484803	IFGBZKKHWLBNLG-JTHBVZDNSA-N	382.456	4.609	0	1	GJAF	
COc1ccccc1-c1nn(C)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587516732	VJWNDXMXZWVUOY-JOCHJYFZSA-N	388.467	4.681	0	1	GJAF	
CCOC(=O)c1c(C)[nH]c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587524782	KDWZAYQEDYPNHB-QHCPKHFHSA-N	381.472	4.568	0	1	GJAF	
O=C(Nc1cc(F)cc(F)c1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587658309	KTGUKLMQOCZPJT-UHFFFAOYSA-N	395.340	4.561	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnc(C(F)(F)F)c2)N1	587719333	LBJYZHWYXBUEAG-AYVTZFPOSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(F)cc(F)c2F)N1	587722649	ZIJVMEYMGAFFDI-WNWIJWBNSA-N	388.202	4.803	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3CCCC(=O)[C@]3(C)CC2)N1	587816739	CJDHAUMJRXKPSD-KNMUDHKVSA-N	392.312	4.797	0	1	GJAF	
Oc1cc(Cc2ccccc2)c(O)n1-c1cc(F)c(Br)cc1F	587943995	VDEBGGLHEAAVCX-UHFFFAOYSA-N	380.188	4.520	0	1	GJAF	
CC(=O)SCc1cc(O)n(-c2ccc(Oc3ccc(F)cc3)c(F)c2)c1O	587944790	ICNLEDOYBVBDLV-UHFFFAOYSA-N	391.395	4.739	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CSc2nc(C)cc(C)n2)(C2CC2)N1	962958006	ZSDZRQIODKUJAV-UZUQRXQVSA-N	392.572	4.897	0	1	GJAF	
c1ccc(COc2cccc3[nH]cc([C@@H]4NCCc5nc6ccccn6c54)c23)cc1	962984657	NHLHKCHVXNHVMH-DEOSSOPVSA-N	394.478	4.630	0	1	GJAF	
CCOC(=O)[C@@]1(c2ccc(F)c3ccccc23)NCCc2c1sc(C)c2C	963007934	IRERNHSBQGEUAA-QFIPXVFZSA-N	383.488	4.610	0	1	GJAF	
Nc1c2c(nc3c1[C@H](c1ccncc1)c1ccc4cccnc4c1O3)CCCC2	1772576964	DWKQDQAQKPRZEX-LJQANCHMSA-N	380.451	4.772	0	1	GJAF	
CCc1ccc2nc(N3CCC(C(=O)N4CCc5ccccc54)CC3)sc2c1	3031668	GJJWTDWEFUVVIX-UHFFFAOYSA-N	391.540	4.664	0	1	GJAF	
C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC(=O)[C@@H]12	4104911	HUMFPKWRQGXQMM-IDUGXOLASA-N	382.500	4.514	0	1	GJAF	
Cc1ccc2cccc(OCc3c(C)ccc(N4CCC[C@H]4C(=O)O)c3C)c2n1	13490016	OCCJUSVUBYYSTB-NRFANRHFSA-N	390.483	4.792	0	1	GJAF	
O[C@](Cc1ccccc1)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F	28954251	HBXLTUGUUJKVCQ-OAHLLOKOSA-N	375.177	4.862	0	1	GJAF	
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C	34633674	PSGAAPLEWMOORI-HXPUXFKHSA-N	386.532	4.655	0	1	GJAF	
COc1ccccc1-c1cn2c(-c3ccc(Cl)c(F)c3)c(CN)c(C)nc2n1	38268155	LMLCTSYWNQYECG-UHFFFAOYSA-N	396.853	4.632	0	1	GJAF	
CCn1c(Nc2ccccc2C)nc2cnc(Oc3c(F)cccc3F)nc21	40566806	ZTEZDOZVMKJEOF-UHFFFAOYSA-N	381.386	4.969	0	1	GJAF	
C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(NC2CCCC2)nc1-c1ccc(F)cc1	82136244	UROWIWUEDXGXIQ-YWZLYKJASA-N	396.510	4.946	0	1	GJAF	
O=C(Nc1ccc(C(F)(F)F)cn1)c1cc(Cl)cc(Oc2cncnc2)c1	96938961	ZFACWNWDXKQPJN-UHFFFAOYSA-N	394.740	4.588	0	1	GJAF	
CCCCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1ccncc1	100703417	ODRYDOUXUHUNFK-HNNXBMFYSA-N	382.489	4.683	0	1	GJAF	
O=C1CCCCCCCCCCCCCC/C=C2/C[C@](CO)(CO1)OC2=O	101014040	UXTDPCDQKSOTTB-DJAVKIJBSA-N	380.525	4.609	0	1	GJAF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C(n5ccnn5)[C@@]4(C)CC[C@@H]32)C1	141009180	ZFYRZTGOPCUGHG-HKZQYKGFSA-N	383.536	4.703	0	1	GJAF	
CCNC(=O)Nc1cc(NC2CCCCC2)c(C(=O)Nc2cccc(C)c2)cn1	144467952	OLTVXTHRRNDHCS-UHFFFAOYSA-N	395.507	4.528	0	1	GJAF	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)CCC(=O)O	167305171	UKJVKPCAZHBWLC-NKKJXINNSA-N	385.548	4.801	0	1	GJAF	
CC(=O)[C@@H]1[C@@H](c2cccc(C(F)(F)F)c2)NC(=O)N(Cc2ccccc2)[C@H]1C	169357786	AHCWZEKNBFRKFE-MJXNMMHHSA-N	390.405	4.566	0	1	GJAF	
Cc1cc(C(=O)Nc2cccc(C(C)C)c2)cc(N2CCc3ncncc3C2)c1	169710108	WWMPXLGXZMAACP-UHFFFAOYSA-N	386.499	4.723	0	1	GJAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C3(C)CC3)cc2)n1	221307961	JKESKYNFIFXZQI-MAUKXSAKSA-N	380.492	4.682	0	1	GJAF	
COc1cc(CCNCc2cccc3ccoc23)c(OC)cc1Br	473110353	VPEJCRRRTLASBZ-UHFFFAOYSA-N	390.277	4.545	0	1	GJAF	
CCc1ccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2c1	586959089	INNZKCODNXUPAT-QHCPKHFHSA-N	391.334	4.628	0	1	GJAF	
Clc1cc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2cn1	586986356	WRQIPSMTSXVLTL-MRXNPFEDSA-N	391.700	4.559	0	1	GJAF	
CCCCOc1cc2nc(-c3cnc([C@@H](C)O)s3)[nH]c2cc1Br	587020813	BNLZTLBVERUHTH-SECBINFHSA-N	396.310	4.681	0	1	GJAF	
CC(C)Oc1cc2nc(Cc3c(F)cncc3Cl)[nH]c2cc1Br	587175758	HEOPYIXRWXTLCJ-UHFFFAOYSA-N	398.663	4.891	0	1	GJAF	
Clc1cnc2[nH]c(-c3cc(I)ccc3Cl)nc2c1	587183594	ZBNDJUNPNMNRQW-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
CC(C)[C@]1(c2ccc(F)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341104	ZZLGCBQHVZKMCY-JTHBVZDNSA-N	395.405	4.976	0	1	GJAF	
COc1ccsc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587372594	FLYMFJXDNWGIQC-RXVVDRJESA-N	384.428	4.876	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccccn1)(c1ccc(Cl)cc1)O2	587377091	GYAAVKHACAKWBQ-JOCHJYFZSA-N	378.859	4.729	0	1	GJAF	
O=C1C[C@H](c2cnc3ccc(Br)cn23)Oc2c1ccc1c2CCCC1	587499039	QLYJCGBDJDNCHD-GOSISDBHSA-N	397.272	4.682	0	1	GJAF	
Cc1nc(Cl)c(C[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(Cl)n1	587501418	SCNFFSSFJGZPJN-LBPRGKRZSA-N	377.271	4.547	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Cl)cc(C(=O)O)c2)N1	587704491	UYSSCVLUSMSJDT-ZKANADHPSA-N	398.659	4.563	0	1	GJAF	
CCn1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C(C)C)n1	587763621	KPBFRILLRORAAH-BBATYDOGSA-N	380.305	4.552	0	1	GJAF	
Cc1ccc2oc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2n1	587778669	OAQYCTZPVNELHD-JEOXALJRSA-N	389.268	4.836	0	1	GJAF	
Cc1ccc2c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(O)[nH]c2c1	587803353	PNPSZSQZDOTXSF-XTZNXHDOSA-N	389.268	4.707	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc([C@@H]3CCCO3)s2)N1	587855254	TXXRGFRGHPRBPH-OELKAKTESA-N	397.313	4.520	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CSCCc3ccccc32)N1	587858114	YDBHQEMXZZAAIH-BUXKBTBVSA-N	392.337	4.655	0	1	GJAF	
Cc1cc(C(=O)O)cc(C)c1NC(=O)c1cc(-c2cccc(CO)c2)ccc1F	653700688	DBZGLYISDWPRLU-UHFFFAOYSA-N	393.414	4.552	0	1	GJAF	
O=C(O)/C=C/c1ccc([C@@H]2c3ccc(O)cc3CCN2Cc2ccccc2)cc1	653720566	ULBLKFJJAZHJBO-BPWUHNBSSA-N	385.463	4.638	0	1	GJAF	
C[C@]1(c2cc(F)nc(N3CCCC3)c2)NCCc2cccc(-c3ccccc3)c21	962665510	LBWQQXAYGAXMLF-RUZDIDTESA-N	387.502	4.897	0	1	GJAF	
O=C(NC1CC1)c1ccc(-c2cnc3cnc(-c4ccccc4Cl)cn23)cc1	1857599928	GZQHQVWWAFYYJU-UHFFFAOYSA-N	388.858	4.609	0	1	GJAF	
CO[C@@H]1O[C@H](O)[C@@H]2C1=CCC=C(C)C[C@H](OC(C)=O)[C@H]2[C@@H](C)CCC=C(C)C	2356331294	YQRVRXGVKYSYLV-FIRQYLKGSA-N	392.536	4.521	0	1	GJAF	
C[C@H](CCO)CC[C@@]1(C)[C@@H]2CCC=C(COC(=O)CC(=O)O)[C@]2(C)CC[C@H]1C	2356472258	PGXFZKIQDJVCQY-ZVLYHFIPSA-N	394.552	4.582	0	1	GJAF	
CCOc1cc(NC(=O)Nc2ccc(F)cc2)c(OCC)cc1NC(=O)CC	1324448	OCBFCEVNCLYOIB-UHFFFAOYSA-N	389.427	4.616	0	3	GJAF	
CCN(CCCCCC(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1OC	3785305	RTNGBTCZDTVPTB-UHFFFAOYSA-N	399.531	4.978	0	1	GJAF	
COc1c2c(cc(O)c1-c1ccc(O)c3c(OC)cc(C)cc13)C[C@@H](C)N=C2C	5849017	YNZRHQDRHHJZQU-CYBMUJFWSA-N	391.467	4.997	0	1	GJAF	biogenic,in-vitro
O=[S@](Cc1[nH]c2ccccc2c1[S@@](=O)c1ccccc1)c1ccccc1	6582386	AMRCRTWECQWVMW-IZZNHLLZSA-N	379.506	4.642	0	1	GJAF	
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H](N)c3ccccc32)cc1	13758005	RXXUUOXLWJGPNY-JOCHJYFZSA-N	399.494	4.688	0	1	GJAF	
Cc1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2[nH]1	40764317	POVBDVAIZBMEME-UHFFFAOYSA-N	392.871	4.952	0	1	GJAF	
Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)NC1CCCCC1	43204927	CTQMYZRBBXTDJI-RXVVDRJESA-N	384.568	4.512	0	1	GJAF	
CN(c1cccc(Br)c1)c1ncnc2ccc(Br)cc12	49031442	ZMXIGNZMXUIGGJ-UHFFFAOYSA-N	393.082	4.923	0	1	GJAF	
O=C(O)CCN1CCC/C(=C\c2ccc(OCCCc3ccccc3)cc2)C1	66113311	SHVNGBARXKMCKR-RELWKKBWSA-N	379.500	4.652	0	1	GJAF	
COc1cc(/C(=C/c2ccc(Cl)c(Cl)c2)[C@@H](C)O)cc(OC)c1OC	71316983	LRJRAUKAAHHQOI-LLUUXILJSA-N	383.271	4.941	0	1	GJAF	
COc1ccccc1Oc1cc(NCc2ccccc2C(F)(F)F)ncn1	82067310	KAFAFPFHFZXSNE-UHFFFAOYSA-N	375.350	4.908	0	1	GJAF	
CC(C)CN(C)C(=O)c1cnc(NCc2ccccc2)nc1-c1ccccc1F	82150920	IPXYIIWHZYJBEA-UHFFFAOYSA-N	392.478	4.623	0	1	GJAF	
CC[C@@H](C)Cn1c(-c2ccoc2)nc2c(NCCc3ccccc3F)ncnc21	82180758	PHQTWKDXEGPDBX-OAHLLOKOSA-N	393.466	4.926	0	1	GJAF	
Cc1ccc(-c2nccn2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1	84711403	YLQZACBCJBUTDN-UHFFFAOYSA-N	398.466	4.622	0	1	GJAF	
Cc1ccc(-c2cc(-c3ccc(OCc4ccccc4)cc3O)nc(N)n2)cc1	98084090	BVFZCDWQCBDJOB-UHFFFAOYSA-N	383.451	4.986	0	1	GJAF	
O=S(=O)(/C=C\c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)c1ccccc1	586925447	ZTSUUTQFNCWKOO-SREVYHEPSA-N	386.782	4.680	0	1	GJAF	
Cc1c2c(nc3c(C)cc(I)cc13)-c1c(N)cccc1C2	587213188	PGVMJCUWACAJIZ-UHFFFAOYSA-N	386.236	4.610	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCC[C@@H]2[C@@H]2CCOC2)[C@@H]1c1ccc(F)cc1	587361049	XHMGQURNPISPGI-ZYHJLHDTSA-N	396.458	4.856	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CCCc4[nH]c5ccc(Cl)cc5c41)[C@@H](C2)C3=O	587421440	MLWDENBSVDTMNL-NYHFZMIOSA-N	379.843	4.809	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](Cc1cccnc1)(c1cccc(Cl)c1)[C@@H](C2)C3=O	587422299	YBKMMIVNPKFUTF-CVDCTZTESA-N	391.854	4.629	0	1	GJAF	
O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1cc(Cl)c(Cl)cc12	587500699	NMLWKABTHVEDDJ-HXUWFJFHSA-N	388.250	4.685	0	1	GJAF	
COC(=O)c1cc(Cl)ccc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587501727	QLORSAXZVAATJQ-QFIPXVFZSA-N	384.859	4.886	0	1	GJAF	
CC(C)C[C@@H](C(=O)O)n1cccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587513285	RGCMEQBNHRVCRH-FPOVZHCZSA-N	381.472	4.745	0	1	GJAF	
CO[C@H](C)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587597593	UZALYOHTDVPYJS-HCVAFPHWSA-N	376.408	4.803	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc2ccc(O)cc12	587608972	NNLVVVBRTSLRPF-ZJSXRUAMSA-N	384.387	4.954	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(Br)CCC2)N1	587683204	OESFVERTIWQNPV-PSLIRLAXSA-N	389.106	4.780	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCOc3ccc(F)cc32)N1	587727377	BXOUSCFELXKZNC-WYRIXSBYSA-N	394.259	4.678	0	1	GJAF	
CCCC[C@]1(CCCCC(=O)O)c2cc(OC)c(OC)cc2C[C@H](C)N1C	962565561	HYXXSQSNMSNHMX-AOMKIAJQSA-N	377.525	4.611	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12C=CN(CC(C)=O)c1ccc(OC)cc12	963232156	CWIINQQODORRAI-CJAUYULYSA-N	390.527	4.518	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@]1(C)c1ccnc(C(F)(F)F)c1	963288478	BTBBEGSQYNEAHJ-INIZCTEOSA-N	385.227	4.614	0	1	GJAF	
CC[C@@H]1C[C@H](C(=O)Nc2ccc(OC)c(Cl)c2)CCN1c1ncccc1C	1857574430	LNXRALJARVEUQC-NVXWUHKLSA-N	387.911	4.686	0	1	GJAF	
CCCN1C(=O)Nc2cc(OC)c(OC)c(OC)c2[C@@H]1c1cccc(Cl)c1	1857761759	FKESBKKNYNUDIC-KRWDZBQOSA-N	390.867	4.713	0	1	GJAF	
CC1(C)O[C@H]2C[C@@H](CCc3ccccc3)OC(=O)[C@H]2[C@@H](CCc2ccccc2)O1	2356379658	DCAQUNPJMUNXLM-LUKWVAJMSA-N	394.511	4.704	0	1	GJAF	
CCN(c1nc(C)cc(C)n1)c1ccc(C(C)C)cc1I	592653	XQPGFRBWNCMCSY-UHFFFAOYSA-N	395.288	4.979	0	1	GJAF	
Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)cc3)n3c2CCCCC3)nc1	6899804	HSSHQAYIYIHXIF-UHFFFAOYSA-N	380.879	4.886	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@@]1(C)CCC(C(C)C)=C[C@H]1O2	15209971	IWJGCOAIVKYBPU-WZONZLPQSA-N	386.488	4.825	0	1	GJAF	biogenic
COc1ccc2c(c1)c(/C=C/CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	26169637	JAKXFAAEEVMATH-ONEGZZNKSA-N	383.831	4.788	0	1	GJAF	
CCC1=NC(=O)[C@](CCN(C(C)C)C(C)C)(c2ccccc2)[C@@H]2CCCCN12	28264520	NRVYBHDPDIDGNN-XUZZJYLKSA-N	383.580	4.637	0	1	GJAF	
C[C@H]1[C@@H]2Cc3ccc(C(=O)NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1	35034173	BPHUTLXQYQGGFY-SQOVJYTMSA-N	388.555	4.551	0	1	GJAF	
COP(=O)(OC)[C@@H](OC(=O)COc1ccc(Cl)cc1)c1cccs1	35259311	HSWULVFVABULLK-OAHLLOKOSA-N	390.781	4.508	0	1	GJAF	
CC(=O)N1N=C(c2nc(C(C)C)cs2)O[C@H]1c1cccc(Cl)c1Cl	45255774	IGXZHLAMDDSQRJ-INIZCTEOSA-N	384.288	4.812	0	1	GJAF	
CC[C@H](c1oc(CO)cc(=O)c1O)c1c(-c2ccccc2)[nH]c2ccccc12	64559540	GIKYEEHYBMTAIM-INIZCTEOSA-N	375.424	4.528	0	1	GJAF	
O[C@H](c1cc(F)c(F)c(F)c1)c1nnc(Nc2ccc(F)c(Cl)c2)s1	82084012	LXJSZDHCTZOXKB-CYBMUJFWSA-N	389.761	4.573	0	1	GJAF	
Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2	96927515	VLHLEVKJVUXSNX-SVBPBHIXSA-N	399.534	4.972	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccncc3F)CC2)CC1	101659414	CQCCAPSYZQABGD-HDICACEKSA-N	392.515	4.911	0	1	GJAF	
CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCC1CCCCC1	115796252	BMUPFRYAPBKNJJ-AQTBWJFISA-N	375.490	4.758	0	1	GJAF	
Oc1cc(O)c(-c2ccnn2-c2ccccc2Cl)cc1CCc1ccccn1	116711715	XKWFQNKDUUWEFR-UHFFFAOYSA-N	391.858	4.784	0	1	GJAF	
Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2ccncc2F)s1	142661334	GLJPZURHCFAEIO-UHFFFAOYSA-N	396.422	4.741	0	1	GJAF	
CN(CCCOc1ccc2c3c(c(=O)oc2c1)CCCC3)Cc1ccccc1	221990663	HUWWMDRBFQAIAI-UHFFFAOYSA-N	377.484	4.573	0	1	GJAF	
COc1ccccc1NC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1	261130071	KYUDFCBXXLZBGU-UHFFFAOYSA-N	393.424	4.569	0	1	GJAF	
O=C(Nc1cccc(Nc2nc(-c3ccccc3)c3cc[nH]c3n2)c1)N1CCCC1	299840853	ZOYSDUBMSSKEPB-UHFFFAOYSA-N	398.470	4.996	0	1	GJAF	
CC[C@@H](NC(=O)c1nccs1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1	473107194	HTIDOSLMZDLYIV-OAHLLOKOSA-N	387.896	4.520	0	1	GJAF	
N[C@@H](Cc1cccc(Br)c1)c1nc2cccc(C(F)(F)F)c2[nH]1	586983763	IOXUPLDTVWNLHN-LBPRGKRZSA-N	384.199	4.587	0	1	GJAF	
Cc1c(C(=O)O)oc2c1-c1nc3ccc(O)c4c3c(c1CC2)-c1ccccc1C4=O	586991979	RMJPRUZWCQLOBE-UHFFFAOYSA-N	397.386	4.517	0	1	GJAF	
Clc1cc2nc(-c3nc(Br)ccc3Cl)[nH]c2c(Cl)n1	587005482	XDMJAKPNTMEASL-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
COc1cc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2cc1Cl	587017891	SMHYWKYQQWVHFV-UHFFFAOYSA-N	383.860	4.950	0	1	GJAF	
Cc1cc2[nH]c([C@@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)nc2c(C)n1	587032152	RNAMPHNXCZVPDK-AISSWFOISA-N	399.545	4.702	0	1	GJAF	
CS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1	587049538	MPODEYUMXRSWPC-GHMZBOCLSA-N	381.284	4.544	0	1	GJAF	
OCc1ccc(-c2cc(Cl)cc(-c3nc4cc5c(cc4[nH]3)OCO5)c2)cc1	587067704	LTHAUJHOVNNMDS-UHFFFAOYSA-N	378.815	4.771	0	1	GJAF	
C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(OCCN(C)C)cc2[nH]1	587071004	ZIXBLVKBRAOASW-CQSZACIVSA-N	385.895	4.533	0	1	GJAF	
Nc1ccc(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)c(C(F)(F)F)c1	587095487	GQJWETYWKVJVCJ-UHFFFAOYSA-N	383.377	4.662	0	1	GJAF	
COCCn1nc(C)c(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c1C	587099190	YUVFYLHFUFQVQG-UHFFFAOYSA-N	397.478	4.881	0	1	GJAF	
FC(F)(F)c1cc(CCc2nc3cnc(Cl)[nH]c-3n2)cc(C(F)(F)F)c1	587111661	QLHBGVDRGIBAMY-UHFFFAOYSA-N	394.706	4.781	0	1	GJAF	
CC(=O)c1ccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2c1	587116002	JAVOJDRMTPHTGX-UHFFFAOYSA-N	384.155	4.609	0	1	GJAF	
FC(F)(F)c1nn(CCc2nc3cc(Cl)ncc3[nH]2)c(C2CC2)c1Cl	587116301	CDOZREBHMMVGCL-UHFFFAOYSA-N	390.196	4.600	0	1	GJAF	
Nc1cc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)ccc1CC(=O)O	587249487	BIWLWJIVYYBBNG-UHFFFAOYSA-N	375.453	4.590	0	1	GJAF	
CC(C)(CC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(=O)O	587347528	BFRDFDOEOXAULX-XMSQKQJNSA-N	386.419	4.540	0	1	GJAF	
COc1ccc(Cl)cc1-n1cccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587379876	YJJSBUYDINASGP-FQEVSTJZSA-N	382.847	4.736	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cn3cc(Cl)cn3)c(C)s1)O2	587409528	HSNONCRTHRTYLR-QGZVFWFLSA-N	387.892	4.552	0	1	GJAF	
COc1cc2c3c(c1)O[C@](CSC)(c1ccc(C(F)(F)F)cc1)[C@@H](C2)C3=O	587421347	JXMIWXMRMZWKQP-HNAYVOBHSA-N	394.414	4.720	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CC2=O)C[C@@H]2CC[C@H](C1)N2Cc1ccccc1	587488583	QCJCZQJSTVCSJN-OOEJVQDLSA-N	391.511	4.876	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Oc3cncc(C)n3)cc1)CC2=O	587488891	KZJZTJWOXCJVGJ-OAQYLSRUSA-N	390.439	4.942	0	1	GJAF	
CCOC(=O)[C@@H]1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587520643	AEAMHTGMQNNOOO-CLOONOSVSA-N	390.479	4.867	0	1	GJAF	
COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl	587540682	BJERBMFOXJHYGS-UGKGYDQZSA-N	396.826	4.931	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1nc(C(F)(F)F)cs1	587552603	BBAPGPPGEYCZBT-XJKSGUPXSA-N	393.342	4.570	0	1	GJAF	
COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1S	587614940	VWRFXUHVOCVALA-KNQAVFIVSA-N	394.448	4.567	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc2ncsc12	587616341	BXQODTMNZYOZBO-YLJYHZDGSA-N	375.405	4.705	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2Br)N1	587677230	HJUVLDCRSFCEHC-ABKXIKBNSA-N	399.101	4.974	0	1	GJAF	
CCOc1ccc(F)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587735232	XLEBCTTXVQZUQZ-MLCYQJTMSA-N	382.248	4.750	0	1	GJAF	
Clc1ncc(Br)c2nc(COC/C=C\c3ccccc3)[nH]c12	587781330	TVRKKRDVWFQQJF-DAXSKMNVSA-N	378.657	4.604	0	1	GJAF	
COc1ccc([C@]2(C3CC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587807251	KJEYPUWLINOAEK-YUNKPMOVSA-N	390.296	4.785	0	1	GJAF	
CCc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587807313	MTDJTRGYCGSOCZ-JEOXALJRSA-N	378.285	4.783	0	1	GJAF	
CO[C@H](C)COC1CCC(c2nc3cc(Br)cc(F)c3[nH]2)CC1	587950951	FLFZWSFXYPVGFP-XSRFYTQQSA-N	385.277	4.542	0	1	GJAF	
Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)C(F)(F)F)n2)c1	621476408	PDVRUGJRCZPAFN-UHFFFAOYSA-N	399.438	4.803	0	1	GJAF	
Fc1ccc([C@@]2(c3cnccn3)NCCc3cccc(-c4ccccc4)c32)cc1	962665496	IKNCDEXCDVRPAT-VWLOTQADSA-N	381.454	4.720	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@H](c1coc(-c2cccc(Cl)c2)n1)NCC3	963071046	VGRGHWYPURFYRI-OAQYLSRUSA-N	391.858	4.787	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3cc(C(F)F)ccc3F)C2)cc1	1772631285	KXIBLNZGYCSZRC-UGSOOPFHSA-N	392.421	4.618	0	1	GJAF	
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc(F)cc(F)c1	1857564832	BWUNECSACYSNSK-UHFFFAOYSA-N	393.861	4.565	0	1	GJAF	
CN[C@@H]1CC2=C3C(=CC2)C[C@]2(C)[C@@]4(CC[C@H](C)[C@@]25CCC(C)=C5C4)[C@@H]3[N@@]2C[C@H]12	2356366019	YATZCAKYTSPZHT-WVIYBNNDSA-N	376.588	4.984	0	1	GJAF	
COc1cc2c(c(OC)c1OC)-c1c(ccc(OC)c1OC)C[C@@H](C)[C@@H](C)C2	2356407389	WMYDAFFJLZLKPE-KGLIPLIRSA-N	386.488	4.767	0	1	GJAF	
CCCCCC[C@@H](C)C=C(C)C=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	2356471632	TVFBRUKGDMJDMC-DYESRHJHSA-N	387.520	4.613	0	1	GJAF	
CC(C)(C)Nc1c(C2CCNCC2)nc2c(OCc3ccccc3)cccn12	72104246	PMLLHMLXNMRSJP-UHFFFAOYSA-N	378.520	4.591	0	3	GJAF	
CCOC(=O)c1cc2ccccc2n1C1CCN(CCc2ccccc2)CC1	95566904	OSGYYFUFIZJTHW-UHFFFAOYSA-N	376.500	4.698	0	3	GJAF	
O=C(c1c[nH]c2cc(-c3ccccc3)ccc12)[C@@H]1CS[C@H](c2cccnc2)N1	13737456	YTNZFOHBEZXYTL-JTHBVZDNSA-N	385.492	4.816	0	1	GJAF	
Cc1ccc(CN2CCC(CC(=O)N3c4ccccc4C[C@@H]3C)CC2)cc1F	13860176	KIWCIUSCRQIWET-SFHVURJKSA-N	380.507	4.714	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4C4=NC(C)(C)CO4)[C@@H]3CC[C@H]12	26395176	KYTWLZPAXXXAGY-BKIXWFFKSA-N	386.580	4.673	0	1	GJAF	
COc1ccc([C@@H]2[C@@H](CC[C@@H](O)c3ccccc3)C(=O)N2c2ccccc2)cc1	27868887	BMEYORMCBCLNMP-WXFUMESZSA-N	387.479	4.913	0	1	GJAF	
C[C@@]1(c2cccc(F)c2)NC(NCc2cccc(F)c2)=N[C@H]1c1cccc(F)c1	43061195	BLUVEYDCCDEOLJ-GMAHTHKFSA-N	395.428	4.809	0	1	GJAF	
CN1CCC(Oc2ccc3cc(-c4cc5ccccc5o4)c(=O)oc3c2)CC1	84724723	QYKVDDYWFZDFPR-UHFFFAOYSA-N	375.424	4.679	0	1	GJAF	
CC(=O)N1N=C(c2cc(F)ccc2F)S[C@]12CCSc1ccccc12	141730844	RPCZOKAVJLVTKA-SFHVURJKSA-N	376.453	4.571	0	1	GJAF	
CC(C)c1ccccc1-c1cc2c(N[C@@H]3CCC[C@]3(C)F)c(C(N)=O)cnn2c1	146038907	ZTFSZQKROXGCPM-OFNKIYASSA-N	394.494	4.916	0	1	GJAF	
CCc1c(C)nc2c(c1Nc1ccc(N3CCN(C)[C@@H](C)C3)cc1)CCCC2	166689315	AWRXNUNJSQSZSP-KRWDZBQOSA-N	378.564	4.715	0	1	GJAF	
O=C(O)c1cc(F)cc(Nc2nc3cc(C(=O)O)ccc3c3sccc23)c1	167768422	WIISOFWFTVUXGG-UHFFFAOYSA-N	382.372	4.729	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC[C@]45C[C@H]4NC(=O)CC[C@]35C)[C@@H]1CC=C2c1cccnc1	169267513	GVMPNFIAXSZSTF-YMFTYUKWSA-N	376.544	4.986	0	1	GJAF	
CCOc1cccc([C@]2(N3CCN(c4ccccc4)CC3)[C@H]3C[C@H](C)C[C@H]32)c1	299847571	DGKRBMRQJKMPSE-OQWVZPOUSA-N	376.544	4.779	0	1	GJAF	
OCc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	299861847	LZLUJVLYFBNJGY-LJQANCHMSA-N	377.271	4.640	0	1	GJAF	
O=S(=O)(/C=C/c1nc2ccc(OCc3ccccc3)cc2[nH]1)c1ccccc1	586924063	GCVJIOPLYWCTAE-BUHFOSPRSA-N	390.464	4.587	0	1	GJAF	
Clc1cccnc1-c1nc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cs1	587018006	VGKTZUPMHHYJOC-UHFFFAOYSA-N	384.848	4.563	0	1	GJAF	
COC(=O)c1ccc2nc(/C(=C/c3ccc(F)cc3)c3cccs3)[nH]c2n1	587164459	RCUPZSWWCHKQMT-SDNWHVSQSA-N	379.416	4.534	0	1	GJAF	
CCc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1	587241075	YOYVCCACUAINMZ-FMKFIRIRSA-N	399.535	4.680	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccc(F)cc1)(c1ccc(F)cc1)O2	587385751	UWKSQBYXJCLCMZ-HSZRJFAPSA-N	379.406	4.959	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(Cl)ccc(Br)c1F)[C@@H](C2)C3=O	587426151	LTZWCEIEMYRCGI-XYZCENFISA-N	397.627	4.739	0	1	GJAF	
O=C1C[C@](c2ccc(Cl)cc2)(c2ncc[nH]2)Oc2c1ccc1c2CCCC1	587502339	QSTYBUBNEHSQLN-QFIPXVFZSA-N	378.859	4.851	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncc(C(F)(F)F)s2)N1	587719638	LLITZIUIXOAFNO-INWYIAFRSA-N	395.219	4.687	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2N2CCCC2)N1	587764467	FQYUDNCTVCQJKB-ZUOKHONESA-N	389.312	4.812	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ncc[nH]2)(C2CCCCC2)N1	587791621	MFVUVZQBTQFTAN-BLVKFPJESA-N	392.316	4.669	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@@H]2OCc2ccccc2)N1	587807466	COBNIHODFTUMGA-VOWSPCBNSA-N	390.296	4.697	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc2cccc(O)c2n1	587862602	FCKGPIXQORRQMH-UHFFFAOYSA-N	385.345	4.821	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=S)Nc1ccccc1C	587869955	WBLRNCFTTJZAFI-UHFFFAOYSA-N	392.406	4.526	0	1	GJAF	
CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cccc(Br)c2[nH]1	587927783	UQUQXNAQTLOBPJ-GFCCVEGCSA-N	375.266	4.885	0	1	GJAF	
Nc1c(Br)cccc1-n1c(O)cc(-c2ccc(Cl)cc2)c1O	587934480	GIAHYUMZHMTDBE-UHFFFAOYSA-N	379.641	4.554	0	1	GJAF	
O=C(/C=C/c1ccc(Cl)cc1)NCCC1CCN(Cc2ccccc2)CC1	653899326	YFJBXYWLXWUNPK-DHZHZOJOSA-N	382.935	4.772	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@](c1ccccc1)(c1c(C)cccc1N)NCC3	963070431	UYSXTMYOHWHKSU-AREMUKBSSA-N	395.506	4.572	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@H](c1ccn(-c2ccc(C)cc2C)c1)NCC3	963072478	ZDMCGUWVDJKBFU-DEOSSOPVSA-N	383.495	4.886	0	1	GJAF	
O=C(Nc1ccc2nc(-c3ccc(F)c(F)c3)sc2c1)N1CC[C@@H](F)C1	1772585911	GUHYEICXFRBWKL-LLVKDONJSA-N	377.391	4.817	0	1	GJAF	
COc1cc(CCC(=O)O)ccc1OCc1ccccc1SC(F)(F)F	1772623585	HYMWZJABKYBGGK-UHFFFAOYSA-N	386.391	4.903	0	1	GJAF	
O=c1c2sc3nc4c(cc3c2nnn1-c1ccccc1Cl)CCCCCC4	1772624392	PEUUDOWQUUVRLT-UHFFFAOYSA-N	396.903	4.703	0	1	GJAF	
COC1CCN(Cc2cc(-c3ccc(C(C)C)cc3)n([C@@H]3CCCOC3)n2)CC1	1857601921	RZUDXZUCPWLJLG-JOCHJYFZSA-N	397.563	4.636	0	1	GJAF	
CC(C)(O)C=C[C@@H]1[C@H]2c3c4cc5oc(=O)ccc5c3O[C@@]1(C)CC[C@@H]2C(C)(C)O4	2356380995	XJVLUNWXBDSSSA-GNOKXTTDSA-N	396.483	4.552	0	1	GJAF	
C[C@]12CC[C@H](O)[C@@](C)(C(=O)O)[C@@]1(C)CCc1cc3[nH]c4ccccc4c3cc1O2	2356436735	YNTOPUMYVJPJLZ-BIHRQFPBSA-N	393.483	4.657	0	1	GJAF	
CC(=CCC[C@@](C)(O)C=CCC(C)=CCOc1ccc2ccc(=O)oc2c1)CO	2356631046	NTLPDCDPGAQWJQ-DEOSSOPVSA-N	398.499	4.534	0	1	GJAF	
COc1ccc(-c2cc(NC(C)=O)c3ncc(-c4ccccc4)n3c2)cc1OC	61926347	QQMXQBXGJCXVGN-UHFFFAOYSA-N	387.439	4.644	0	3	GJAF	
CC[C@@H](c1nc2ccccc2[nH]1)n1c(=O)c(-c2ccccc2)nc2ccccc21	95566384	QABLQTQRZIBOOV-FQEVSTJZSA-N	380.451	4.939	0	3	GJAF	
CC[C@@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(C(C)C)cc1	775662	NRHHFDVKRDNEKJ-CRAIPNDOSA-N	386.536	4.899	0	1	GJAF	
COc1cc2c(cc1OC)[C@H]1C(=O)c3ccc4oc(C(C)C)cc4c3O[C@H]1CO2	9186886	DJDRQIXLFYUYAA-LEWJYISDSA-N	394.423	4.693	0	1	GJAF	biogenic
CCCCCCO[C@@]1(c2ccc(Cl)cc2)SC=C(C)n2c1noc2=O	13641970	KVLYWWSLBZHCDF-SFHVURJKSA-N	380.897	4.853	0	1	GJAF	
CCS(=O)(=O)Nc1ccc2c(c1)[C@H](c1ccccc1)Oc1cccc(OC)c1-2	26176744	DICNYMZQJNKWJH-QFIPXVFZSA-N	395.480	4.606	0	1	GJAF	
CCc1ccccc1Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc1	28522804	FMTWVWACYNXLPO-PGMHBOJBSA-N	387.435	4.897	0	1	GJAF	
CCN(CC)CC(=O)c1c(C)c(C(=O)c2ccc(Cl)cc2Cl)n(C)c1C	29333176	SYCHIBSOZZFOTC-UHFFFAOYSA-N	395.330	4.704	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@@H](c1c[nH]c2ccccc12)N(O)Cc1ccccc1	34528921	LWEISVLJZREMEW-FQEVSTJZSA-N	381.476	4.625	0	1	GJAF	
CN1CCN(Cc2csc(-c3cc(Cl)cc(Cl)c3Cl)n2)CC1	40394254	JYAHTNMSGLYEAS-UHFFFAOYSA-N	376.740	4.518	0	1	GJAF	
COc1cc(/C=C2\C(=O)Nc3c2ccc(Cl)c3Cl)cc(OC)c1OC	45289643	IVHJSMDMFVAHAW-WDZFZDKYSA-N	380.227	4.512	0	1	GJAF	
CN(C)c1cccc(-c2cnc3ccc(NCc4cccc(Cl)c4)nn23)c1	45334570	PEKBNJBKQICUIE-UHFFFAOYSA-N	377.879	4.728	0	1	GJAF	
CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)C3CCCCC3)CC2)cc1	71296962	BJZOYBVYPLZMMU-UHFFFAOYSA-N	385.552	4.631	0	1	GJAF	
CC[C@H](C)NC(=O)c1cnc(NCC2CCCCC2)nc1-c1ccc(F)cc1	82216441	NMKHNELQNXNRLV-HNNXBMFYSA-N	384.499	4.803	0	1	GJAF	
CCN1C(=O)N(C2CCN([C@H]3CC[C@@H]4CCCC[C@@H]4C3)CC2)[C@@H]2CCCC[C@H]21	95607786	AEGKEQPSPQTHKK-RNJSZURPSA-N	387.612	4.878	0	1	GJAF	
Cc1ccc(N2C=C(c3ccccc3)[C@H]3C(n4nc(C)cc4C)=NC=N[C@@H]32)cc1	98085501	FSWDIDVPBQHAAP-DHIUTWEWSA-N	381.483	4.600	0	1	GJAF	
CCO/C(O)=C1\C(C)=NC(S)=N[C@@H]1c1cc(OCC)c(OCC)cc1Cl	103891500	RNLIYGHBUZEXHS-IBOXJLQUSA-N	398.912	4.745	0	1	GJAF	
Cc1cccc(C)c1-c1cccc(COc2cc3c(cn2)[C@@H](CC(=O)O)OC3)c1	116390202	BXUPSQCAUMEOTH-OAQYLSRUSA-N	389.451	4.990	0	1	GJAF	
CSc1ccc(Cc2c(C(F)(F)F)[nH]n(Cc3ccccc3)c2=O)cc1	139322180	IYXKTZGYRILUNY-UHFFFAOYSA-N	378.419	4.556	0	1	GJAF	
CCC[P@@](=O)(OCC)c1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1	169346824	OMJGZAMYZHBSAE-MUUNZHRXSA-N	396.431	4.819	0	1	GJAF	
CC(C)(C)CCN1C[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)cc3Cl)[C@@H]2C1	169354421	XFFZKRBTUAINIL-MZMPZRCHSA-N	383.363	4.870	0	1	GJAF	
O=C(NC[C@H]1CC[C@@H](CCOc2ccccc2)CC1)c1cc(F)c(O)c(F)c1	261130080	KYYRKBVRQAKAQR-IYBDPMFKSA-N	389.442	4.676	0	1	GJAF	
O=C(/C=C\c1ccc(F)cc1)Nc1cc(-c2ccc(Br)cc2)[nH]n1	299868671	SCWDCMDLSBBTPN-KMKOMSMNSA-N	386.224	4.630	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2ccccc2F)n1	299887142	YIQANHRRXGGOMG-ZRGWGRIASA-N	384.499	4.802	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4cc(F)c(F)cc4[nH]3)ccc12	586917467	CJDHPRGUQHUZEU-UHFFFAOYSA-N	384.382	4.869	0	1	GJAF	
Cc1cc(Br)c2[nH]c([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc2c1	587039272	DNSQGXPVSBRNIJ-HOTGVXAUSA-N	388.334	4.580	0	1	GJAF	
FC(Br)(Br)c1nc2cc(Cl)c(Cl)cc2[nH]1	587087737	GBWJTNXGRORBSD-UHFFFAOYSA-N	376.838	4.739	0	1	GJAF	
C=C1NC(C)=Cn2nc(-c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)cc21	587105570	DLWGHNKLNLGHKW-UHFFFAOYSA-N	376.419	4.702	0	1	GJAF	
Fc1ccc(-n2nnc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2C2CC2)cc1	587169143	WFPXHDIQXYHMAH-UHFFFAOYSA-N	387.340	4.846	0	1	GJAF	
O=S(=O)(CCc1cc2c3c(cccc3n1)CC2)c1ccc(Cl)c(Cl)c1	587217452	WOJDIGRIOJGXQC-UHFFFAOYSA-N	392.307	4.657	0	1	GJAF	
CC(C)[C@H](N)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1	587259501	SNPVDNLVZHTSPP-HNNXBMFYSA-N	394.372	4.629	0	1	GJAF	
Cc1c[nH]c2c1[C@@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587343404	BVRSYFIMFSOCNG-JTHBVZDNSA-N	377.415	4.759	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(Br)ccc1Cl)[C@@H](C2)C3=O	587416880	HIBCLRHBKROCRW-YVEFUNNKSA-N	379.637	4.600	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(-c4ccc(Cl)cc4)noc1C)[C@@H](C2)C3=O	587418535	BWXSRQLRXZQACF-BTYIYWSLSA-N	381.815	4.801	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(-n3cccn3)c(Cl)c1)CC2=O	587462900	SGXJEWIXXLWTJF-HXUWFJFHSA-N	382.847	4.890	0	1	GJAF	
COc1ncc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc12	587586455	IICWAHAHBACUMY-NZQKXSOJSA-N	399.402	4.652	0	1	GJAF	
COc1ccc(C)cc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587804871	CRSXCKFPJHLJNM-HXPMCKFVSA-N	378.285	4.703	0	1	GJAF	
COc1ccccc1C1CC2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12	587805924	GWAAQWYPSQDVIG-LUSRGHSKSA-N	390.296	4.904	0	1	GJAF	
CC[C@]1([C@@H]2CCOC(C)(C)C2)N[C@H](C)Cc2ccc(F)c(Br)c21	587830394	DZOPDZFQQYGHGU-BBEGDGIKSA-N	384.333	4.933	0	1	GJAF	
COc1cc(Br)c2oc(-c3cn4nc(SC)sc4n3)cc2c1	653765550	RLQFPFUSFYLZJK-UHFFFAOYSA-N	396.291	4.697	0	1	GJAF	
CCN(CC)c1ncc([C@@H]2c3ccsc3CCN2Cc2cccnc2)s1	962998290	UQEHVOXPCIUFAT-IBGZPJMESA-N	384.574	4.594	0	1	GJAF	
Nc1ccccc1NC1=C[C@@]2(C[C@@H](c3ccccc3)C1)NCCc1ccc(O)cc12	963339714	AXGFMCLIDNWVQP-RXFWQSSRSA-N	397.522	4.889	0	1	GJAF	
Nc1ccccc1NC(=O)c1ccc(COc2ccc(Br)cc2)cc1	1772571864	HWARIORNNVLDLX-UHFFFAOYSA-N	397.272	4.863	0	1	GJAF	
COc1ccc2c(c1)oc1c(SCc3nc4ccccc4[nH]3)nc(C)nc12	36380933	NWPOIVBHXNWMIP-UHFFFAOYSA-N	376.441	4.862	0	3	GJAF	
O=c1[nH]c2sc(Cl)c(CO)c2c(O)c1-c1cccc(Oc2ccccc2)c1	13680077	ZGTRHTFFJCXKSK-UHFFFAOYSA-N	399.855	4.900	0	1	GJAF	
Cc1cc2c(cc1C)N=C(c1ccc(-n3c(C)nc4cnccc43)cc1)CC(N)=N2	13743145	DHBAGEFUGIDMEJ-UHFFFAOYSA-N	394.482	4.859	0	1	GJAF	
COc1ccc(CCCCNCCOc2cc(Cl)cc3c2OCCC3)cc1	13761778	AZTBUJYRTXIDPA-UHFFFAOYSA-N	389.923	4.665	0	1	GJAF	
CN(C)Cc1ccc(CCC(=O)[C@](O)(c2ccccc2)C2CCCCC2)cc1	13825227	PBHSUQPLHKTOFK-VWLOTQADSA-N	379.544	4.718	0	1	GJAF	
CCC(=O)N(C[C@@H](CC(C)C)N1CCN(C)CC1)c1ccc(C2CCCC2)cc1	22595520	SSPQENVXUBMDDG-XMMPIXPASA-N	399.623	4.749	0	1	GJAF	
O[C@@](Cc1ccccc1)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F	28954250	HBXLTUGUUJKVCQ-HNNXBMFYSA-N	375.177	4.862	0	1	GJAF	
CSc1ccc(Nc2nc(NCCN3CCCC3)c3ccccc3n2)cc1	29204985	OWTKNXDQXFOGIS-UHFFFAOYSA-N	379.533	4.603	0	1	GJAF	
CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCC(C)CC3)nc2-c2ccco2)C1	82142367	NEZINHPQWXLORD-ZWKOTPCHSA-N	396.535	4.624	0	1	GJAF	
O=C(c1cccc(Cl)c1Cl)N1CCc2c(-c3ccc(F)cc3)n[nH]c2C1	226009149	DJUVGSHWPVIJGH-UHFFFAOYSA-N	390.245	4.721	0	1	GJAF	
O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1cccc2ccccc12	473120583	OMKGHFXHPUBOFJ-UHFFFAOYSA-N	386.539	4.914	0	1	GJAF	
O=[S@@](Cc1nc2cc(F)c(F)cc2[nH]1)C(c1ccccc1)c1ccccc1	586959061	ILQPYHDVMWVZCQ-MHZLTWQESA-N	382.435	4.879	0	1	GJAF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1	587052084	XVGSLWZBANSSPL-UHFFFAOYSA-N	382.773	4.892	0	1	GJAF	
COc1cc2[nH]c(-c3noc(C)c3COc3ccccc3Cl)nc2cc1F	587062920	CKQMMVPVWQDPJF-UHFFFAOYSA-N	387.798	4.906	0	1	GJAF	
Cc1nccc2[nH]c(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)nc12	587070908	IOMALUKIXNXXRF-MRXNPFEDSA-N	386.883	4.728	0	1	GJAF	
CC[C@H](C)CN(C)c1ccc(F)cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587426975	FRUNFJZFSWDROJ-SVMFYKDGSA-N	383.463	4.805	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)([C@H](C)c1ccc(OC)c(OC)c1)CC2=O	587478967	LFMPDJJRMVOHJG-QKFKETGDSA-N	384.472	4.890	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](C(C)C)C[C@@H]1C(=O)OCC)CC2=O	587480857	PNMGVRUDQHBJRW-OMXJDXKCSA-N	388.504	4.684	0	1	GJAF	
C[C@@H](C(=O)O)n1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587515322	KFOQDRYYFZLDGC-RCDICMHDSA-N	389.451	4.872	0	1	GJAF	
CCOC(=O)[C@@H]1C[C@H](C(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587527911	ZLVNANVXXDZBBF-YQOVMPOYSA-N	384.516	4.905	0	1	GJAF	
COc1ccc2c(c1)CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587600178	MOAGKOFQPYJNLV-ZJSXRUAMSA-N	388.419	4.594	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOc3cc(Cl)ccc32)N1	587694373	GSSJFGGQWCGUIK-MLCYQJTMSA-N	396.687	4.802	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc3cnccc23)N1	587780129	YRFICYZGQKYRGT-MPBGBICISA-N	385.280	4.934	0	1	GJAF	
COc1ccc(C[C@H](C)c2nc3ccc(Br)c(F)c3[nH]2)cc1OC	587926731	OHSADMJALJZENL-JTQLQIEISA-N	393.256	4.828	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(CC3=CCCc4cc(OC)ccc43)nc2c1	587934705	MUCCEHCXPUFALW-UHFFFAOYSA-N	382.847	4.584	0	1	GJAF	
Oc1ccc2c(c1)CCc1ccccc1[C@@]21c2ccc(F)cc2C[C@H]2CCCN21	963104664	LYMYQCJTNBDBBZ-RLWLMLJZSA-N	385.482	4.942	0	1	GJAF	
Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCCCc4ccccc4)cc3)c12	1772634026	TXEBERLYUZPASZ-UHFFFAOYSA-N	385.471	4.688	0	1	GJAF	
COc1ccc(Nc2nc3ncn(-c4c(C)cccc4Cl)c(=O)c3s2)cc1	1857583498	YKSQAGMKDZTMQT-UHFFFAOYSA-N	398.875	4.556	0	1	GJAF	
Cc1ccc([C@@H]2c3ccc4ccccc4c3Oc3[nH]c(=S)n4nnnc4c32)cc1	1857616430	SXMDSOWSYQXXGP-QGZVFWFLSA-N	397.463	4.929	0	1	GJAF	
CC(=O)OCC=C(C)CC[C@@H]1C(=O)C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]12C	2356723286	CXPSVFKSRNGHCT-ANZJIFDASA-N	392.536	4.629	0	1	GJAF	
Cc1cc(C)nc(Nc2nc([C@H](N)Cc3ccc(C(F)(F)F)cc3)cs2)n1	61904026	SBOVSAWDNHUYGN-CQSZACIVSA-N	393.438	4.555	0	3	GJAF	
CN(CCCCc1c[nH]cn1)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1	1910667	QJPBTFRGWJLPSI-NRFANRHFSA-N	382.939	4.935	0	1	GJAF	
CCCCNC(=O)c1c(-c2ccccc2F)noc1-c1ccc(OC)cc1OC	2485024	JOKNLPSCLZDVAG-UHFFFAOYSA-N	398.434	4.695	0	1	GJAF	
CC(C)=CCc1c(O)c(C(=O)c2ccc(O)cc2)c(O)c2c1OC(C)(C)C=C2	5854369	QSVXAYSUSAXBGQ-UHFFFAOYSA-N	380.440	4.727	0	1	GJAF	biogenic
O=C(O)[C@H]1CCN(CCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1	13729539	BMYRULZQEMQUJT-INIZCTEOSA-N	394.298	4.506	0	1	GJAF	
Cc1c(CCOc2ccc3c(c2)CC[C@H]3CC(=O)O)nc(-c2ccccc2)n1C	28952011	RFMIZIPQHPDJKF-IBGZPJMESA-N	390.483	4.522	0	1	GJAF	
Cc1cc(C)c(-c2c(C)nn3c(NCCNC4CCCC4)cc(C)nc23)c(C)c1	34023176	DVEWGRXTKZEQIV-UHFFFAOYSA-N	391.563	4.883	0	1	GJAF	
COc1ccc2c(c1)CCC1=C2[C@@](O)(Cc2ccccc2)C[C@]2(C)[C@@H](O)CC[C@@H]12	45498431	WBLPXQORFCOYJN-NLJWQWLVSA-N	390.523	4.550	0	1	GJAF	
Clc1ccc2c(NCCCN3CCN(c4ccccc4)CC3)ccnc2c1	64475227	RANAESZULQGHTM-UHFFFAOYSA-N	380.923	4.512	0	1	GJAF	
CCCOc1ccc([C@@]2(c3ccc(O)cc3)C(=O)Nc3c2ccc(F)c3F)cc1	64539650	NCXBFCWNMKNFTO-HSZRJFAPSA-N	395.405	4.746	0	1	GJAF	
COc1ccc(-c2nc(-c3ccc(OC)c(OC4CCCC4)c3)no2)cc1OC	72177064	NJEKVDPHSYWPHF-UHFFFAOYSA-N	396.443	4.751	0	1	GJAF	
CC[C@@H]1[C@@H](C)C[C@@]2(O)C(=O)O[C@H](C)[C@H]2[C@H]1/C=C/c1ccc(-c2ccsc2)cn1	84597158	WZFWKIWSQRVKGZ-DKYCFHHISA-N	397.540	4.798	0	1	GJAF	
Clc1ccc2c(NCCNCc3ccc(Br)cc3)ccnc2c1	96928871	DORYTVKHECWWOV-UHFFFAOYSA-N	390.712	4.852	0	1	GJAF	
CCCCCN(C(=O)Nc1nccs1)c1ccc(OC(C)(C)C(=O)O)cc1	103243918	LCKLPXMAMQURDA-UHFFFAOYSA-N	391.493	4.614	0	1	GJAF	
CNCCc1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4sccc4c23)cc1	165117100	UISKFSKGRDJBFK-UHFFFAOYSA-N	384.888	4.531	0	1	GJAF	
CC1(C(=O)N2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2)CC1	206202856	RLWSGJTXZQUQLN-UHFFFAOYSA-N	391.389	4.773	0	1	GJAF	
COc1ccc2c(C)c(CCc3nc4cc(C)cc(C)c4[nH]3)c(=O)oc2c1C	586918598	OSYRNZZDGLCDLM-UHFFFAOYSA-N	376.456	4.697	0	1	GJAF	
CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(CCO)cc2[nH]1	587033723	ACMFNWYWSFLIKR-KRWDZBQOSA-N	393.512	4.584	0	1	GJAF	
FC(F)(F)C(F)(F)c1cc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2cn1	587037095	RRXZZLHTPRRUCK-NSHDSACASA-N	389.349	4.530	0	1	GJAF	
Fc1cc2[nH]c([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc2cc1C(F)(F)F	587043068	XVZRQDBXXOBETO-HOTGVXAUSA-N	381.398	4.667	0	1	GJAF	
CCOC(=O)[C@@H]1C[C@H](C)Cc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O	587096586	FFIOVFCCWYEXNR-BFUOFWGJSA-N	385.463	4.984	0	1	GJAF	
O=C(Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)Nc1ccc(F)cc1	587103876	KMQCZDDPQHQJAQ-UHFFFAOYSA-N	382.394	4.767	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OC(F)F)c(OCC3CC3)c1)O2	587382207	KFAUQRYXYWQBIK-GOSISDBHSA-N	389.398	4.674	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(O)c(OC(F)(F)F)c1)CC2=O	587464478	RDMFANRPYAMMIS-MRXNPFEDSA-N	382.334	4.655	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCSc3c(F)ccc(F)c31)CC2=O	587471702	MJMLCDQLKOKUJC-HXUWFJFHSA-N	376.424	4.979	0	1	GJAF	
Nc1ccc2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O	587511009	MQSPBOPSBVQVNF-AREMUKBSSA-N	395.458	4.601	0	1	GJAF	
O=C1C[C@@](Cc2ccc3ccccc3c2)(C(=O)O)Oc2c1ccc1c2CCCC1	587531387	ZTOVHMAMQRZXTA-VWLOTQADSA-N	386.447	4.750	0	1	GJAF	
CC(C)CO[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1(C)C	587599790	HLNRUNCYRWICKP-SELNLUPBSA-N	382.456	4.564	0	1	GJAF	
CCc1nc2c(s1)[C@]1(CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587616117	BOMJMZUUERJWLO-PGRDOPGGSA-N	393.464	4.605	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn(C3CCCCC3)c2)N1	587762713	ZSZVBYGVSRAHMO-BUXKBTBVSA-N	392.316	4.914	0	1	GJAF	
CCc1ccc(OC)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587806173	INJVEDGMPLLOOW-WYRIXSBYSA-N	378.285	4.783	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCc2ccc(O)cc2)N1	587830236	CETYESRHHAEIND-BUXKBTBVSA-N	378.285	4.676	0	1	GJAF	
CCCc1ccc(C(=O)OCc2c(OCC)ccc3c(C)cc(=O)oc23)cc1	1857568792	DPUOYKUGUGMZRY-UHFFFAOYSA-N	380.440	4.810	0	1	GJAF	
CCCC=C1OC(=O)C2=C[C@H]3CC[C@@]12[C@@H](CCC)[C@]31OC(=O)C2=C1CCC=C2	2356566126	WEQUVWKUIZCSNI-QBJHHKJPSA-N	380.484	4.922	0	1	GJAF	
CC(=O)Nc1cccc(-c2ccc3c(c2)COCC(=O)N3CC2CCCCC2)c1	205210229	BKYWYUICBQXOEB-UHFFFAOYSA-N	392.499	4.756	0	3	GJAF	
CCCCC(=O)N1CC[C@@H]2CC(=O)[C@@H](Cc3ccc(OC)cc3)[C@@H]3CCC[C@H]1[C@@H]23	211062777	CLQHRCALZXXVKG-DCIYMBNPSA-N	397.559	4.650	0	3	GJAF	
CS(=O)(=O)c1cccc(-c2cnc(N)c3cc(-c4ccc(F)cc4)ccc23)c1	45168950	KJLLIDAVOMMJNM-UHFFFAOYSA-N	392.455	4.694	0	1	GJAF	
Cc1c(C(=O)[C@H]2C[C@H]2CN2CCC(N3CCCCC3)CC2)sc2ccccc12	45322935	IXTVEJMMLVYAHD-RXVVDRJESA-N	396.600	4.979	0	1	GJAF	
Cc1ccccc1CNc1nc2cc(C(N)=O)ccc2n1CC1CCCCC1	49212288	GFPHFHMWPHQWMP-UHFFFAOYSA-N	376.504	4.636	0	1	GJAF	
O=C(NC1CC1)c1cccc(Nc2ccc3c(c2)CCc2ccccc2C3=O)c1	95579123	TXDULTHYFAUNRK-UHFFFAOYSA-N	382.463	4.652	0	1	GJAF	
OC[C@H]1Nc2ccc(-c3ccccc3)cc2[C@@H]2[C@H]1CCN2Cc1ccccc1F	95878755	FMBSMFPRTJDIMD-AMDXRBSFSA-N	388.486	4.842	0	1	GJAF	
C1=Nc2cccc(N3CCN([C@H]4CC[C@H](c5c[nH]c6ncccc65)CC4)CC3)c2C1	101181792	JBPBBUAOCZNMKP-KDURUIRLSA-N	399.542	4.670	0	1	GJAF	
C[C@@H]1CCC[C@H](NC(=O)c2ccc(CSc3nc4cc[nH]cc-4n3)cc2)[C@@H]1C	103898207	KHTQVDDSUSYZLO-RKVPGOIHSA-N	394.544	4.756	0	1	GJAF	
COC(=O)C1=CCC[C@H]2[C@@]1(COC(C)=O)CC[C@@H](C)[C@]2(C)CCc1ccoc1	138382282	XGJQGQBFGGRCLX-UCMODRJZSA-N	388.504	4.707	0	1	GJAF	
COc1ccc2nc(N[C@@H](c3cccs3)P(=O)(OC)OC)sc2c1	207106483	XZLNDXGIUGXZJT-CQSZACIVSA-N	384.419	4.963	0	1	GJAF	
Cc1ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2n1	587018854	AMFRPHYWHDQNDG-UHFFFAOYSA-N	391.319	4.805	0	1	GJAF	
N[C@H](Cc1nc2cc(Cl)cc(Br)c2[nH]1)c1ccccc1Cl	587056014	GMXZUKFDBRUVEM-GFCCVEGCSA-N	385.092	4.875	0	1	GJAF	
Clc1ccc2c(c1)C[C@@H](c1nc3c(Br)cnc(Cl)c3[nH]1)O2	587079656	FPEOHPROMQICDM-JTQLQIEISA-N	385.048	4.703	0	1	GJAF	
COc1cc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2cc1C	587081674	SZUSEKSNPQRBFQ-UHFFFAOYSA-N	389.846	4.910	0	1	GJAF	
COC(=O)c1cc2[nH]c(-c3cccc(-c4ccccc4F)c3)nc2cc1OC	587153675	YHKDBGDREQLVBB-UHFFFAOYSA-N	376.387	4.831	0	1	GJAF	
Cc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1	587335758	IDOLXAOIEZYYPC-GMAHTHKFSA-N	377.415	4.817	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350957	LYQSSTBHROGVSV-LADGPHEKSA-N	390.410	4.741	0	1	GJAF	
Cc1nc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)sc1C	587373314	IIPLKSRABVFLTQ-WIYYLYMNSA-N	383.444	4.879	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccn1-c1ccc(C)c(Cl)c1)[C@@H](C2)C3=O	587419123	JNCZILBXSGPFLM-KSFYIVLOSA-N	379.843	4.936	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C(=O)c1ccccc1)(c1ccc(C)c(C)c1)[C@@H](C2)C3=O	587446035	RXNCTQJMBQIVLH-HFZDXXHNSA-N	398.458	4.838	0	1	GJAF	
O=C1C[C@@H](c2cccn3c(Br)cnc23)Oc2c1ccc1c2CCCC1	587500314	WELJJFKUYDRWSQ-KRWDZBQOSA-N	397.272	4.682	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC2(CC2)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587515287	RRLPRYBHDPTSIV-DEOSSOPVSA-N	397.515	4.690	0	1	GJAF	
COc1cc(C)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(OC)c1OC	587521791	CMLDZZYPXXVAIG-SFHVURJKSA-N	382.456	4.606	0	1	GJAF	
Cc1[nH]c(C(=O)O)c(C(C)C)c1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587524801	KIFRAGZFCLMENH-QHCPKHFHSA-N	381.472	4.904	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2cc(Cl)cnc2o1	587552770	SKUIMDTZCGUZGQ-XLIONFOSSA-N	393.782	4.890	0	1	GJAF	
C[C@@]1(c2cccc(OC(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587557062	PYBVIBACOZLQEG-GCJKJVERSA-N	398.361	4.871	0	1	GJAF	
COc1ccc2oc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2c1	587618516	UIKGIVNIMNBREU-NZQKXSOJSA-N	388.375	4.850	0	1	GJAF	
Fc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2-n2ccnc2)cc1	587622681	RFCKJNIRFGZNFA-UHFFFAOYSA-N	396.223	4.799	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Cl)cc2C(=O)O)N1	587693037	CFBGIWSHCVWWRG-VPTHRUTESA-N	398.659	4.563	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3cnccn3)c2)N1	587772205	DXZJIDSPRPBBTA-FKIZINRSSA-N	398.279	4.669	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CCOCc2ccccc2)N1	587797015	VABULYOSLHPZRN-BFUOFWGJSA-N	378.285	4.770	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(COCc2ccccc2)N1	587801782	NLZUTKWDJDZURU-DJJJIMSYSA-N	378.285	4.554	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cccc(OCC(C)C)c1	587871033	XKAJLDVKWGOIBK-UHFFFAOYSA-N	382.435	4.811	0	1	GJAF	
COc1ccc(C2(c3nc4cc(OC)c(OC)cc4[nH]3)CC3(CCC3)C2)cc1	587936217	USMPPHJVVVOCMA-UHFFFAOYSA-N	378.472	4.839	0	1	GJAF	
Brc1cnc2c(c1)[C@@]1(CC2)NCCc2cccc(-c3ccccc3)c21	962664057	FQFNXXDPYYHUQI-JOCHJYFZSA-N	391.312	4.847	0	1	GJAF	
CCOC(=O)CCCCCC[C@@]1(c2ccccc2F)NCCc2c(C)ccnc21	963088862	PGIGKRMPKFIDGO-DEOSSOPVSA-N	398.522	4.822	0	1	GJAF	
O=C(O)CCC[C@@]1(c2ccccc2Cl)c2c(F)cccc2C[C@H]2CCCN21	963118445	ZMTDODPOSCJMFR-OPAMFIHVSA-N	387.882	4.998	0	1	GJAF	
O=C(/C=C/c1ccc(Cl)cc1)NCCNc1ccnc2cc(Cl)ccc12	1772622193	OUZSCKNQYNRNEB-FPYGCLRLSA-N	386.282	4.783	0	1	GJAF	
COc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC(C)C)[nH]n2)c(C)c1	61907738	NJXMTIXCUAIRJK-UHFFFAOYSA-N	383.423	4.572	0	3	GJAF	
CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O	3799786	BPNIWRLPDMCZPC-GKVFZLKCSA-N	378.553	4.708	0	1	GJAF	in-vitro
CCCCCCC1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCc1ccc(F)cc1	4214470	KIJZLTWVIJGEHE-LEWJYISDSA-N	386.467	4.792	0	1	GJAF	
CC(C)c1ccc(Cn2ccc3c4c(N(C)C)nc(N(C)C)nc4ccc32)cc1	26184385	JKAOKEGIVHNDNC-UHFFFAOYSA-N	387.531	4.888	0	1	GJAF	
O=C1Nc2ccccc2[C@@H](c2ccccc2)N1C1CCN(Cc2ccco2)CC1	28567973	CXXBZJCIVZPODE-HSZRJFAPSA-N	387.483	4.881	0	1	GJAF	
FC(F)(F)c1ccc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)cc1	42890080	BFWAKWKCDITIEE-UHFFFAOYSA-N	395.388	4.960	0	1	GJAF	
CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(C)cc2C)n1	45231149	VLUVUDKFTRHEPL-UHFFFAOYSA-N	381.568	4.848	0	1	GJAF	
CN(C)CCc1c[nH]c2ccc(C(=O)Nc3ccc(-c4ccncc4)cc3)cc12	45302186	PTSFSZLCUNUVSW-UHFFFAOYSA-N	384.483	4.586	0	1	GJAF	
COc1cc(-c2noc(N[C@@H](C)c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1	72178262	ZUFUTXGOVRMEQA-AWEZNQCLSA-N	393.422	4.552	0	1	GJAF	
CCOc1ccc(-c2nc(CNCc3ccc(OC(F)(F)F)cc3)co2)cc1	72184708	ZSANGMURPYCTLM-UHFFFAOYSA-N	392.377	4.929	0	1	GJAF	
C/N=c1\[nH]c2cnc(Nc3ccc(Oc4ccccc4)cc3)cc2n1CC1CC1	82081960	ISZBFONJAHVMPZ-UHFFFAOYSA-N	385.471	4.841	0	1	GJAF	
COc1ccc(CNCCCCCCCCNCc2ccc(OC)cc2)cc1	82149042	AWDMKLQVRIANGZ-UHFFFAOYSA-N	384.564	4.924	0	1	GJAF	
CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)cc1	95562161	ZOTCIBXODUTCKF-UHFFFAOYSA-N	387.487	4.836	0	1	GJAF	
COc1cc(/C=C2\C(=O)Nc3c(Cl)ccc(Cl)c32)cc(OC)c1OC	96923439	PODCLHPVRUGERT-POHAHGRESA-N	380.227	4.512	0	1	GJAF	
COc1ccc(-c2csc(N)c2C(=O)OCc2cccc(C)c2)cc1OC	96929333	ACVXSBISCZTZAK-UHFFFAOYSA-N	383.469	4.680	0	1	GJAF	
Cc1ccc(N2C=C(c3ccccc3)[C@@H]3C(n4nc(C)cc4C)=NC=N[C@H]32)cc1	98085504	FSWDIDVPBQHAAP-GOTSBHOMSA-N	381.483	4.600	0	1	GJAF	
COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2ccc(F)cc2)cc1	101038425	QXBQXYGCASROIC-HRBJSTIHSA-N	377.459	4.532	0	1	GJAF	
C[C@@H]1C[C@H]2[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@@]12O	141025215	ABMOMJMLHBABHA-SNBXOKAASA-N	381.560	4.839	0	1	GJAF	
COc1cc(O)c2c(c1-c1c(C)cc(O)c3c(OC)cccc13)C[C@H](C)N[C@H]2C	215596670	BVIWPSOFLQUWCV-KBPBESRZSA-N	393.483	4.839	0	1	GJAF	
COc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)ccc1Cl	221365073	MPBPPCNVMAZSGS-OAHLLOKOSA-N	397.906	4.852	0	1	GJAF	
CN(CC[C@H](O)c1ccc(Cl)c(Cl)c1)C[C@@H]1C[C@H]1C(=O)c1ccccc1	253677669	BNIIWEQXYQOKPL-QKLQHJQFSA-N	392.326	4.868	0	1	GJAF	
Cc1cc(N2CCC(NC(=S)Nc3ccccc3)CC2)c2cc(F)ccc2n1	299863040	KKYLPJRKXSSZID-UHFFFAOYSA-N	394.519	4.638	0	1	GJAF	
Fc1c(Br)cc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1F	586887460	UJQQHYJGZZNAAW-ADLMAVQZSA-N	375.216	4.975	0	1	GJAF	
COC(=O)c1csc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586993440	IEQHJZIWXWMZQX-UHFFFAOYSA-N	387.416	4.667	0	1	GJAF	
CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(Cl)cc3[nH]2)cc1	587043657	SIQRMKUUTYZALU-QGZVFWFLSA-N	387.892	4.503	0	1	GJAF	
Cc1onc(-c2nc3cc4[nH]ncc4cc3[nH]2)c1COc1ccccc1Cl	587063799	XVHJJLKJZVZTMF-UHFFFAOYSA-N	379.807	4.635	0	1	GJAF	
FC(F)(F)C(F)(F)c1cc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2cn1	587084687	RADNWHZUWQDVNV-UHFFFAOYSA-N	388.727	4.740	0	1	GJAF	
Fc1c(Cl)cc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc2c1F	587127185	NLHAARQDDKZKAF-UHFFFAOYSA-N	388.683	4.936	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c(/C=C/c3ccc(C)c(F)c3)nc2c1	587146265	GPMNHKQNFVLXSU-AATRIKPKSA-N	389.224	4.730	0	1	GJAF	
CCOC(=O)[C@@H](Cc1cccc(OC)c1)c1nc2cccc3c2c(c1CC)CC3	587214484	RDAFJMXAHLNYTH-NRFANRHFSA-N	389.495	4.794	0	1	GJAF	
Cc1c(Br)ccc2nc([C@H]3CCC[C@@H]3NC(=O)OC(C)(C)C)[nH]c12	587233942	XJVVKTZKQOKSDA-AAEUAGOBSA-N	394.313	4.795	0	1	GJAF	
CCOc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1	587342165	ZLBSRVDERXRKGT-FYYLOGMGSA-N	393.414	4.599	0	1	GJAF	
O=C1C[C@]2(CCOc3ccc(Br)cc32)Oc2c1ccc1c2CCCC1	587500503	XIFUJTSZFTWOSN-NRFANRHFSA-N	399.284	4.971	0	1	GJAF	
C[C@@]1(c2ccc3ncccc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587588308	SMIIBZNYFMVLJL-URXFXBBRSA-N	383.403	4.817	0	1	GJAF	
C[C@]1(c2ccc3ncccc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587588310	SMIIBZNYFMVLJL-ZJSXRUAMSA-N	383.403	4.817	0	1	GJAF	
COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1	587599952	JHSMYNYIONASNQ-NZQKXSOJSA-N	376.408	4.586	0	1	GJAF	
O=Cc1cc(-c2[nH]c3cc(F)ccc3c2N2CCC(C(F)(F)F)CC2)c[nH]1	587634087	RPKGDDDBHHFCBA-UHFFFAOYSA-N	379.357	4.893	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc(Br)cc1	587656895	KMJIOHPTVDXPPE-UHFFFAOYSA-N	395.231	4.954	0	1	GJAF	
COc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1Cl	587692489	HGMWJFKOYXOYBU-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
COc1cc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc(OC)c1O	587785287	KMLQKKFUZXLMMS-UHFFFAOYSA-N	388.729	4.505	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC	587801580	LVPQWDZXJLECBO-WYRIXSBYSA-N	394.284	4.619	0	1	GJAF	
CCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC	587802414	RMIKDHNAUOTVBM-NSPYISDASA-N	394.284	4.619	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c(N)sc3c2CCC3)N1	587856730	XPAQPCIWVCFDLD-DYBLOJMWSA-N	395.341	4.518	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc2cccnc12	587862519	QKFBVJSVWRVWGJ-UHFFFAOYSA-N	397.356	4.814	0	1	GJAF	
CS(=O)(=O)Nc1ccc(-c2csc(-c3ccccc3C(F)(F)F)n2)cc1	587923630	BKAZBCICZVVXKE-UHFFFAOYSA-N	398.431	4.867	0	1	GJAF	
COc1ccc(C[C@H](C)c2nc3ccc(Br)cc3[nH]2)cc1OC	587927718	WZWVDSLDYPPREE-NSHDSACASA-N	375.266	4.689	0	1	GJAF	
CCCCNS(=O)(=O)c1ccc2nc(/C=C(/CC)c3ccc(C)cc3)[nH]c2c1	587968014	RKLIEHJYXYURMZ-VKAVYKQESA-N	397.544	4.900	0	1	GJAF	
O=C(NCCc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1	653845429	ZLKHLYACEUDTOA-UHFFFAOYSA-N	387.302	4.545	0	1	GJAF	
Fc1ccc(F)c([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1F	962641818	SLHJQWVHZBWFQO-MHECFPHRSA-N	394.440	4.940	0	1	GJAF	
Cc1ccc([C@@]2(C(C)C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N32)s1	962665181	LLDRFCJDGACHMK-DHIUTWEWSA-N	394.540	4.603	0	1	GJAF	
COc1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1OC	1772604351	UFSPOYSUSFTPMP-UHFFFAOYSA-N	376.416	4.596	0	1	GJAF	
NC(=S)N1N=C(c2ccc(N3CCCCC3)cc2)C[C@H]1c1ccc(Cl)cc1	1857551840	MQHIGUUIBATQAA-FQEVSTJZSA-N	398.963	4.725	0	1	GJAF	
COc1cc(-c2[nH]nc3ncc(-c4cccc(C)c4)cc23)cc(OC)c1OC	1857611611	FKIBJVAZQOMZLW-UHFFFAOYSA-N	375.428	4.626	0	1	GJAF	
Cc1ccc(-c2nnc(CSc3nc4cc5c(cc4cc3C)OCO5)o2)cc1	929869	JSIJJODNABETAW-UHFFFAOYSA-N	391.452	4.923	0	3	GJAF	
C[C@H]1CCCC[C@@H]1Oc1cccc(-c2cc3cc(C(=N)N)c(F)cc3[nH]2)c1O	6494961	HUYQYLFFFNSAAX-BUXKBTBVSA-N	381.451	4.921	0	1	GJAF	in-vivo
CSc1cc(-c2ccc(Br)cc2)oc(=O)c1Br	26849416	PHOVZDVHQZPELN-UHFFFAOYSA-N	376.069	4.554	0	1	GJAF	
COP(=O)(OC)O[C@@H](c1ccc(C(F)(F)F)cc1)P(=O)(OC)OC	29224068	KYLDURCGSCKQIZ-LLVKDONJSA-N	392.203	4.607	0	1	GJAF	
CCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2cccc(OC)c2C1	34801023	RMGYTGHXLUNSGI-GOSISDBHSA-N	382.479	4.574	0	1	GJAF	
C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)N[C@@H]3CCCC[C@@H]3C)c(-c3ccco3)n2)C1	82141892	ZCAWTFIKYBLQGG-MJQMVNBJSA-N	396.535	4.527	0	1	GJAF	
COc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1	95559765	ICUSIXLCKGVCSQ-UHFFFAOYSA-N	396.922	4.728	0	1	GJAF	
O=C(/C=C/c1ccc(F)cc1)NCCCNc1ccnc2cc(Cl)ccc12	95597266	IGIBYUDYKBLSLL-RUDMXATFSA-N	383.854	4.659	0	1	GJAF	
CCN(CC)C(=O)[C@@H]1Sc2ccccc2-c2[nH]c3ccc(NC(C)=O)cc3c21	96909210	LBMZKDWYSYFNER-OAQYLSRUSA-N	393.512	4.809	0	1	GJAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc3ccccc3c2)n1	142050772	JOXRWHHBDGWBEK-HNAYVOBHSA-N	376.460	4.784	0	1	GJAF	
O=C1CCc2ccc(OCCCN3CCCCC3)cc2N1Cc1ccc(F)cc1	169308761	NIRFSFNEYSCOAF-UHFFFAOYSA-N	396.506	4.560	0	1	GJAF	
CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)c(F)cc2o1	205446537	KGIUOJYLXCAKHY-UHFFFAOYSA-N	397.381	4.864	0	1	GJAF	
Nc1cnc(-c2ccc(C3CCC3)c(OCc3ccc(F)c(F)c3)c2F)cn1	212111472	NUTKWKOABLBANH-UHFFFAOYSA-N	385.389	4.990	0	1	GJAF	
Cc1cc(Br)ccc1OCc1nc2ccc(Br)cc2[nH]1	586982011	YKFCPUVRRUNOAB-UHFFFAOYSA-N	396.082	4.975	0	1	GJAF	
Cc1cc(C)nc(SCc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)n1	586994215	QCVLUHNNYJIUES-UHFFFAOYSA-N	399.475	4.851	0	1	GJAF	
Clc1ccccc1-c1ccc(Cc2nc3nc(Br)c[nH]c-3n2)cc1	587063598	WZHIOCHBRSUKTE-UHFFFAOYSA-N	399.679	4.978	0	1	GJAF	
O=C(Cc1ccc(Cl)cc1)c1nc2c(F)c(F)c(Br)cc2[nH]1	587071006	IYPVBFOSHGDSLE-UHFFFAOYSA-N	385.595	4.682	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2cc(Cl)cc(F)c2[nH]1	587167666	PUWPFSKRTRSKAQ-HNNXBMFYSA-N	376.794	4.864	0	1	GJAF	
Cc1oc2c(c1C(=O)O)-c1nc3cccc4c3c(c1CC2)-c1ccccc1C4=O	587207855	XUTPBHMLKIVRQV-UHFFFAOYSA-N	381.387	4.811	0	1	GJAF	
CC(C)O[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1(C)C	587354594	VGGYQZQEJZADIA-ZRCGQRJVSA-N	384.447	4.853	0	1	GJAF	
COC(=O)c1ccccc1-c1ccccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587399139	IQUKCZOLKFAWBQ-QFIPXVFZSA-N	387.435	4.737	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1ccc(CC)cc1)CC2=O	587471384	RKMYPRYEEBVWSK-HSZRJFAPSA-N	381.472	4.660	0	1	GJAF	
CCOc1cc2c(c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c1)O[C@H](C)C2	587530432	BVSIZKWUSKMKEF-JLCFBVMHSA-N	378.468	4.994	0	1	GJAF	
COc1ccc([C@]2(C(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587599225	DGZBSSMIYKZGBR-URXFXBBRSA-N	390.435	4.914	0	1	GJAF	
C[C@@H]1CSc2ccccc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587617246	JKPYSSHZFHWTSS-IJIZOXLDSA-N	390.460	4.991	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc2c(c1)NCCS2	587620097	XCTDBVUGTDJCCB-UGKGYDQZSA-N	391.448	4.613	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587755537	HQESEAYDYVUYJX-YPMLDQLKSA-N	380.305	4.606	0	1	GJAF	
COc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587807622	KWHQYHBUGDXBJQ-BLVKFPJESA-N	378.285	4.703	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCO[C@@H](c3ccccc3)C2)N1	587833832	PCRCYUVKWHGQMS-DUXSXAKTSA-N	390.296	4.869	0	1	GJAF	
COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1S	587847775	YHRDGONGCVMQJQ-HUTHGQBESA-N	382.298	4.509	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCCC3)s2)N1	587848295	NIGGJVDDHHHLLX-VOJFVSQTSA-N	395.341	4.874	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1nccc3ccc(Cl)cc13)N(C)[C@H](C)C2	962619541	DKNYQEGNTAHDNB-ASSNKEHSSA-N	382.891	4.871	0	1	GJAF	
Cc1ccc([C@]2(c3ccc(C(C)C)cc3)NCCc3nc4ccccn4c32)cn1	962987186	UYDWAQKILGUKHG-VWLOTQADSA-N	382.511	4.599	0	1	GJAF	
O=[S@@](Cc1cscn1)[C@@H](c1ccccc1)c1ccc(Br)cc1	1857564930	AULDNIRJFAYHPL-JTSKRJEESA-N	392.343	4.944	0	1	GJAF	
C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1	1857632735	JHYRJYHRCWBUKR-UHFFFAOYSA-N	376.391	4.656	0	1	GJAF	
O=c1c(OCc2ccc(CO)cc2)coc2cccc(CC3CCCCC3)c12	1857749099	GUKJFQMQAPKSAS-UHFFFAOYSA-N	378.468	4.987	0	1	GJAF	
CCO[C@]1(C)C[C@@]23C[C@H]1C=C[C@@H]2[C@]1(C)CCC[C@](C)(CO)[C@@H]1C[C@@H]3OC(C)=O	2356427636	ICLBGSATRUDVEM-XVWXSMLTSA-N	390.564	4.504	0	1	GJAF	
COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC	13474080	IPBKYRYKTIGBGW-RBUKOAKNSA-N	384.520	4.779	0	1	GJAF	
O=C(OCc1ccc(CN2CCOCC2)o1)[C@H](c1ccccc1)C1CCCCC1	13602014	SVBQIKYBGIPVLM-HSZRJFAPSA-N	397.515	4.519	0	1	GJAF	
COc1ccc2[nH]cc([C@H](C)CNC(=O)c3ccc(OC(F)(F)F)cc3)c2c1	29040687	LCMYACCBBHBOEB-GFCCVEGCSA-N	392.377	4.609	0	1	GJAF	
COc1cccc(CCCCN2CCN(Cc3cc4ccccc4o3)CC2)c1	72125209	OPXZUCQAQHHXSZ-UHFFFAOYSA-N	378.516	4.582	0	1	GJAF	
O=c1c2ccccc2sn1[C@H](Cc1ccccc1)c1nnc(-c2ccccc2)o1	95597530	AXETVSSANPSEGN-LJQANCHMSA-N	399.475	4.945	0	1	GJAF	
Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@@]23CCN1CC[C@H](O)c1cccs1	100841982	RBIPSMFEMQGQTP-OQLXKQOESA-N	383.557	4.636	0	1	GJAF	
Nc1nc2c(c(=O)[nH]1)[C@@H](c1cccs1)C(c1ccccc1)=C(c1ccccc1)N2	102822199	YHSMNKCOHOZMAY-SFHVURJKSA-N	398.491	4.540	0	1	GJAF	
Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(C(=O)O)cc3)cc12	114714586	DNGQNLHVTSSVPC-UHFFFAOYSA-N	383.473	4.862	0	1	GJAF	
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)NC3CCOCC3)ncc2c1	144376578	YSFPFOOQEAPXAS-UHFFFAOYSA-N	379.435	4.650	0	1	GJAF	
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCc4ncccn4)cc3)cc12	219330934	LEOQSHGHSAMRQW-UHFFFAOYSA-N	379.803	4.556	0	1	GJAF	
Cc1ccc(C(=O)Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586991453	MYTMFZMWPNCGSS-UHFFFAOYSA-N	379.415	4.886	0	1	GJAF	
C[C@@]1(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)C=C(c2ccccc2F)NO1	587155223	IOLBYFJYNRJIRS-KRWDZBQOSA-N	381.304	4.651	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1	587167742	RDIANKMOAICANA-CYBMUJFWSA-N	394.237	4.773	0	1	GJAF	
COC[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587547202	LCPLLJBHGUHINP-UGKGYDQZSA-N	396.826	4.549	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(-c2ccccc2)no1	587588338	STDUHBMEDLCWNA-REWPJTCUSA-N	385.375	4.750	0	1	GJAF	
CC(C)Oc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587594413	KUZJTIUAQCGCHP-NFBKMPQASA-N	376.408	4.882	0	1	GJAF	
COC(=O)c1[nH]c2cc(Cl)c(F)cc2c1C(=O)c1ccc(OC(F)F)cc1	587628764	AIADQAYSHFXPFG-UHFFFAOYSA-N	397.736	4.579	0	1	GJAF	
Cc1cnc2[nH]cc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2c1	587803933	QCOJPXDGCVENHX-WYRIXSBYSA-N	388.284	4.571	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](C)(CC(=O)c1ccccc1Cl)N(C)[C@H](C)C2	962577399	YNEFVJKZNRAVJA-JLCFBVMHSA-N	387.907	4.722	0	1	GJAF	
CCOc1ccc2c(C)cc(=O)oc2c1COC(=O)/C=C/c1ccc(Cl)cc1	1857595565	HORXKGSALCYLNX-IZZDOVSWSA-N	398.842	4.910	0	1	GJAF	
CN1C(=O)[C@@]2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32	13817875	BETVPTZOBIULKH-QHCPKHFHSA-N	380.557	4.527	0	1	GJAF	
COc1cc([C@@H]2O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@@H]2C)ccc1O	14641908	XEDYWOVSWKYCOS-IRTBSJMASA-N	388.460	4.511	0	1	GJAF	endogenous,in-man
CC(C)=CCC/C(C)=C\CC/C(C)=C/COC[P@](=O)(O)CP(=O)(O)O	27657338	NQSFGDNIHNVCHW-KKYJLSSQSA-N	394.385	4.785	0	1	GJAF	in-vitro
C[C@](CO)(CCCC(=O)CCC[C@@](C)(CO)c1ccccc1)c1ccccc1	28464251	ZLSDDICVPOHWTB-PLQXJYEYSA-N	382.544	4.797	0	1	GJAF	
CNc1cc[n+](CCCCCCCCCCCC[n+]2ccc(NC)cc2)cc1	28646445	YXQIOGDHPNBLIZ-UHFFFAOYSA-P	384.612	4.946	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](CCc2c(Cl)cc(Cl)cc2Oc2ccccc2)O1	29409003	ZBNAMUVLVVWNNE-UKRRQHHQSA-N	381.255	4.785	0	1	GJAF	
Cc1cc(OCc2nc(-c3ccc(Cl)cc3)cs2)ccc1OCC(=O)O	49547509	CBCCHQYMWKTUNK-UHFFFAOYSA-N	389.860	4.814	0	1	GJAF	
O=C(O)CCNCCCc1ccc(OCCCCCCc2ccccc2)cc1	59615821	NNOTVHHYIUPGIS-UHFFFAOYSA-N	383.532	4.865	0	1	GJAF	
COc1cc(-c2nc(CN(C)[C@H](C)c3ccccc3)co2)cc(OC)c1OC	72102909	OFGRYJUJJDTEHL-OAHLLOKOSA-N	382.460	4.560	0	1	GJAF	
CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@@H]1c1ccc(OC)cc1	103210971	KBEGBFRVJDPUOD-LJQANCHMSA-N	380.469	4.555	0	1	GJAF	
O=C(O)c1cccc2[nH]c(-c3c(F)c(F)c(-c4cccnc4)c(F)c3F)nc12	144714756	PBGLVEJRGZAXFG-UHFFFAOYSA-N	387.292	4.547	0	1	GJAF	
CC(C)(NC(=O)c1ccc(C2CC2)c(-c2cccc(Cl)c2)n1)c1ncco1	206686056	JJLDUQBQEWCPSG-UHFFFAOYSA-N	381.863	4.933	0	1	GJAF	
CC(C)Cc1cnc(-c2ccc(-c3ccc(OCC(C)(C)C(=O)O)cc3)nc2)[nH]1	218543407	UMMVBWHGUPWRFD-UHFFFAOYSA-N	393.487	4.827	0	1	GJAF	
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43/C=C/Br)[C@H]1CC[C@@H]2O	253639792	REWRFXZVVOUSFK-KTKQOWKMSA-N	381.354	4.560	0	1	GJAF	
CCCC(Br)(CCC)c1nc2ccc(S(=O)(=O)CC)cc2[nH]1	586971161	NVKNTESOJDSRRZ-UHFFFAOYSA-N	387.343	4.547	0	1	GJAF	
COc1cccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12	586985542	NZZFVBCUOJQBFW-SFHVURJKSA-N	386.293	4.519	0	1	GJAF	
Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3cccc(C)c3[nH]1)N2	587030619	GOIXUYMMZFLKNY-QENILXLESA-N	384.530	4.998	0	1	GJAF	
CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587041012	SOKWILSXPHXYNC-LBPRGKRZSA-N	391.390	4.703	0	1	GJAF	
Fc1cnc2[nH]c(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)nc2c1	587068283	OVIZHTZCRUJOJZ-UHFFFAOYSA-N	379.782	4.863	0	1	GJAF	
COC(=O)c1cc2[nH]c(-c3ccc(OCc4cccc(Cl)c4)cc3)nc2cn1	587070914	KELZRHXRAZDQNI-UHFFFAOYSA-N	393.830	4.644	0	1	GJAF	
Oc1c(F)cc(F)cc1-c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	587134668	UNIUDHASYYKKGG-UHFFFAOYSA-N	393.109	4.995	0	1	GJAF	
Fc1cccc([C@H]2C[C@H]2c2nc3cccc(I)c3[nH]2)c1	587161078	JQEWCGDIZXKDGC-VXGBXAGGSA-N	378.188	4.578	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(Br)cc1Cl)O2	587377559	NMJXVRCHKQZBMJ-KRWDZBQOSA-N	380.669	4.874	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(C[C@H](C)c4c(Br)cccc41)[C@@H](C2)C3=O	587418644	UQDLFAYSFPSDIN-ZNUZLIQOSA-N	385.257	4.608	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCCC(=O)O)(c1ccc(C)cc1)CC2=O	587487617	GXBNMGKSXJQOBZ-HSZRJFAPSA-N	382.456	4.769	0	1	GJAF	
O=C1CC2(CCN(c3ccc(F)c(F)c3)CC2)Oc2c1ccc1c2CCCC1	587504063	MCXPWPUZDMFXKM-UHFFFAOYSA-N	383.438	4.848	0	1	GJAF	
CC(C)(C)C(=O)Nc1cnccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587510937	HWDAGKZLQGEATL-HXUWFJFHSA-N	378.472	4.652	0	1	GJAF	
C[C@]1(c2cc(F)c(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587557904	PTZHXNZLIMOULY-LAUBAEHRSA-N	386.325	4.687	0	1	GJAF	
COc1ccc2nccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1	587587561	OKKKEOONEOTBFR-XUZZJYLKSA-N	399.402	4.652	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3nc(Cl)ccc23)N1	587707428	VPRPRIVEKQJSIK-VPTHRUTESA-N	394.675	4.742	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnn2C2CCCC2)N1	587759420	KXFFQQXAGIAJPG-ZMZPIMSZSA-N	378.289	4.523	0	1	GJAF	
COc1ccc(C)cc1C(=O)CCc1nc2ccc(Br)c(F)c2[nH]1	587785812	CUYUFWHCYGZAFF-UHFFFAOYSA-N	391.240	4.597	0	1	GJAF	
COc1ccc([C@H](C)[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587804621	BKHPSCZSMYYWNG-ZKTNFTSUSA-N	378.285	4.976	0	1	GJAF	
COc1ccc(/C=C\Cc2nc3cc(C)cc(Br)c3[nH]2)c(OC)c1	587928577	DVIUHZMLVNYCCJ-PLNGDYQASA-N	387.277	4.907	0	1	GJAF	
CCOc1ccc(O)n1-c1ccc(Br)cc1OCc1ccccc1	587942038	YOUCBCZEKVUVLY-UHFFFAOYSA-N	388.261	4.923	0	1	GJAF	
Cc1cccc(C(=O)Nc2cccc(Nc3ccnc(NC(=O)C4CC4)c3)c2)c1	653851977	PUEYELXDFDXVBI-UHFFFAOYSA-N	386.455	4.734	0	1	GJAF	
O=Cc1cc2cn(S(=O)(=O)c3cccc4ccccc34)c3cccc(o1)c23	1772625189	AYZRIKBBHZCKTA-UHFFFAOYSA-N	375.405	4.590	0	1	GJAF	
CN(C/C=C/c1ccc(C(F)(F)F)c(F)c1)Cc1ccc2c(c1)OCCO2	1857538564	UWCMMAXXKKLYQT-NSCUHMNNSA-N	381.369	4.761	0	1	GJAF	
CC(C)(C)OC(=O)NCCN=c1cc(/C=C/c2ccccc2)[nH]c2ccccc12	1857563062	SEQUVFRZXCPWHE-BUHFOSPRSA-N	389.499	4.764	0	1	GJAF	
COC(=O)c1ccc(-c2cc(-c3ccc(C(N)=O)cc3)cc(-c3ccco3)n2)cc1	1857610480	QAAGMYQISHUZHH-UHFFFAOYSA-N	398.418	4.561	0	1	GJAF	
CC=Cc1cc(OC)c2c(c1)[C@@H](C)[C@H](c1cc(OC)c(OC(C)=O)c(OC)c1)O2	2356652465	FCVCYWKXFNYBAT-LRTDBIEQSA-N	398.455	4.908	0	1	GJAF	
CO[C@@H]1C=C(C)[C@H]2[C@@H]([C@@H]3O[C@@H]2CC(C)=CCC[C@]3(C)OC(C)=O)[C@H]1C(C)C	2356795277	LTOVPIACWQZNTG-ICWWQFESSA-N	376.537	4.685	0	1	GJAF	
O=C(Nc1ccc(F)cc1)c1csc([C@H](O)c2cccc(C(F)(F)F)c2)n1	82078731	JGCBHXFCMKRFIR-OAHLLOKOSA-N	396.365	4.635	0	3	GJAF	
Cc1c(C(=O)NCC2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1	14975661	QODLVTGNLXQJER-UHFFFAOYSA-N	396.922	4.935	0	1	GJAF	in-vitro
C[C@@H](CO)NCCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	28821651	GCNZQXAUOWLVTI-ZDUSSCGKSA-N	382.451	4.669	0	1	GJAF	
CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O	34804028	PPKWYAYCBJKWOR-UHFFFAOYSA-N	390.826	4.724	0	1	GJAF	
NC(=O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)cc1	35259956	ARGRFJQYTPIDDM-UHFFFAOYSA-N	376.456	4.816	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@@H](c1c[nH]c2ccc(F)cc12)N(O)Cc1ccccc1	71334949	KDEASGVRUSLTNW-FQEVSTJZSA-N	399.466	4.764	0	1	GJAF	
CCCCc1nc(Cl)c([C@@H]2CC(c3ccc(Cl)s3)=NN2C(C)=O)n1C	72112441	GUJRFAGFPPGYLN-LBPRGKRZSA-N	399.347	4.829	0	1	GJAF	
CC1=C(CC(=O)NCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc(Cl)cc1	84733926	XGYDTPBZQGTXKL-NDENLUEZSA-N	398.909	4.875	0	1	GJAF	
CC1(C)Cc2cc(Cl)ccc2C(N[C@H](Cc2ccccc2)c2ncccn2)=N1	95604220	JDRXQLVAUZOERE-HXUWFJFHSA-N	390.918	4.785	0	1	GJAF	
Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc(Cl)cc1Cl	117588423	KLGHPDCSOFCCBO-UHFFFAOYSA-N	394.302	4.505	0	1	GJAF	
Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1N1CC[C@@H](N2CCC[C@H]2C)C1	118853030	JMOHPUIWSVPCPK-DYESRHJHSA-N	397.950	4.964	0	1	GJAF	
CCCOc1cc2nc([C@@H]3COc4ccccc4O3)[nH]c2cc1Br	586918541	OKEKIRSVSDQXHW-KRWDZBQOSA-N	389.249	4.627	0	1	GJAF	
Clc1ccc(Br)cc1-c1nc2ccnc(Br)c2[nH]1	586980470	RTBXDBSPEWMETO-UHFFFAOYSA-N	387.462	4.803	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3cccc(-n4nc(C)c(Cl)c4C)c3)[nH]c2c1	587065686	VFIBZPUPBBRFIB-UHFFFAOYSA-N	394.862	4.863	0	1	GJAF	
Nc1ncnc2[nH]c(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)nc12	587073204	GRKCYVVJDNSYKP-FOWTUZBSSA-N	375.863	4.762	0	1	GJAF	
CCO[C@@H]1C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C12CCCC2	587357123	SWWFMFXPJJBNAZ-LGVFNWMJSA-N	396.458	4.998	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cnn(-c3cccc(Cl)c3)c1C)O2	587376037	BUBAVUFNQLBJCV-NRFANRHFSA-N	381.863	4.605	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](COCc1ccccc1)(c1ccc(F)cc1)O2	587383489	CJPKQAXBKGQACC-DEOSSOPVSA-N	391.442	4.794	0	1	GJAF	
CCOC(=O)C[C@]1(CCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587527174	WKAJEVCRIQEGBO-VWLOTQADSA-N	392.495	4.855	0	1	GJAF	
O=C1c2ccccc2[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccc(O)cc21	587529364	AMGDPNPSIIQSDW-SANMLTNESA-N	396.442	4.724	0	1	GJAF	
Cc1ccc(-n2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)cc1	587579330	DJBZSEMZOASKSY-QPPBQGQZSA-N	398.418	4.589	0	1	GJAF	
Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc2cccnc12	587586979	MOKHCBGRQKFUSO-GBXCKJPGSA-N	383.403	4.952	0	1	GJAF	
CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(-c3cccnc3)c2c1	587649719	SLMLXKUHUMJPPO-UHFFFAOYSA-N	382.872	4.954	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)cc3c2OCCC3)N1	587733322	OCNZAHFISKCCNI-MLCYQJTMSA-N	394.259	4.676	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3cc(F)ccc32)N1	587734438	RJWIEWOHLBBNBT-WLRWDXFRSA-N	378.260	4.841	0	1	GJAF	
COc1cc(C)c(CC[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cn1	587768123	CMQZEAALGIELND-XIKOKIGWSA-N	393.300	4.508	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2nc3ccccc3o2)N1	587776506	DJZWGJYXCKEKFK-XTZNXHDOSA-N	375.241	4.527	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(-c3ccccc3)no2)N1	587791088	FJJUBHRQOFCANI-WYRIXSBYSA-N	387.252	4.867	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncc(-c3ccccc3)[nH]2)N1	587791962	NHTIEGFIJFDRAP-ZMZPIMSZSA-N	386.268	4.602	0	1	GJAF	
CC[C@]1(C2CCC(OC)CC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587814498	ZWSSMOZEWPGSFP-ODKZTZPISA-N	384.333	4.933	0	1	GJAF	
COc1ccc(-c2cc(NC(=O)Nc3nccs3)cc(C(F)(F)F)c2)cn1	653702392	BSBPOUGKMKGQTO-UHFFFAOYSA-N	394.378	4.877	0	1	GJAF	
Fc1ccc(F)c([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1F	962641813	SLHJQWVHZBWFQO-HOYKHHGWSA-N	394.440	4.940	0	1	GJAF	
CCOC(=O)[C@@]1(c2cc(C)c(C)cc2C)c2c(F)cccc2C[C@@H]2CCCN21	963117165	YQFZUDKMRDJPFG-YADARESESA-N	381.491	4.578	0	1	GJAF	
CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)[C@@H](C)CN(C(C)C)C2	1857595747	NELDMGQUSGZZIN-NSHDSACASA-N	386.546	4.706	0	1	GJAF	
Cc1nc(NC(=O)c2ccccc2)sc1[C@@]1(C)CC(c2ccccc2F)=NO1	13682760	SAPBFRGRNCMEIV-OAQYLSRUSA-N	395.459	4.883	0	3	GJAF	
CC(=O)c1cccc(NC(=O)[C@@H]2Cc3c(-c4ccc(Cl)cc4)ccnc3O2)c1	61903394	YZBKWRJHLKAHTC-FQEVSTJZSA-N	392.842	4.547	0	3	GJAF	
CC(=O)Nc1cccc(-c2cc(NC(C)=O)c3ncc(-c4ccccc4)n3c2)c1	61926430	YEMVAJFXPRXDAG-UHFFFAOYSA-N	384.439	4.585	0	3	GJAF	
O[C@H](Cc1ccccc1Br)c1nc(-c2ccc(Cl)cc2)c[nH]1	61927648	QXMWOPOEHTUHOI-MRXNPFEDSA-N	377.669	4.769	0	3	GJAF	
O=C(c1ccc(F)cc1)C1CCN(CC[C@H]2CCc3ccsc3C2=O)CC1	13471678	OJZIUDCESMPEPL-MRXNPFEDSA-N	385.504	4.617	0	1	GJAF	
O=C1c2ccoc2CC[C@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1	13471715	QKOGDLJCRXBSED-HNNXBMFYSA-N	382.435	4.575	0	1	GJAF	
Cc1ccc(S(=O)(=O)N2CCC(c3ccccc3)(c3ccccc3)CC2)cc1	13728342	CZLGWQNCMKBTFW-UHFFFAOYSA-N	391.536	4.766	0	1	GJAF	
CCC(=O)[C@H]1[C@@H](c2ccc3c(C(C)=O)c(OC)ccc3c2)C[C@@H]2CC[C@H]1N2C	13862685	CRYQFGVERCHAIU-PLLBJWBMSA-N	379.500	4.596	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)CC[C@]1(CC[C@H]3C[C@@H]1C3(C)C)O2	15209944	XREJXBXJCWWRFP-IWBYOKNISA-N	386.488	4.659	0	1	GJAF	
Cc1cc(C)c2nc(NCCc3ccccc3)n(Cc3nc(C)ccc3O)c2c1	28710380	HLGWGMNUXMHXFV-UHFFFAOYSA-N	386.499	4.765	0	1	GJAF	
CC(C)NCc1c(C(=O)NC2CCCC2)noc1-c1ccc(C(F)(F)F)cc1	72177907	GDDWVOYBSSUOSE-UHFFFAOYSA-N	395.425	4.531	0	1	GJAF	
CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCC(C)CC3)nc2-c2ccco2)C1	82142374	NEZINHPQWXLORD-MSOLQXFVSA-N	396.535	4.624	0	1	GJAF	
CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1cccc(I)c1	95562166	FCRPXAAHDVYPCS-RDJZCZTQSA-N	381.301	4.715	0	1	GJAF	
COc1ccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)cc1F	96284613	NATHIBVZOPQYLV-AWEZNQCLSA-N	399.429	4.639	0	1	GJAF	
C[C@@H](NC1CC1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1	223013895	TWWNTTIVGVZCAU-OAHLLOKOSA-N	378.545	4.715	0	1	GJAF	
O=S(=O)(Cc1ccccc1)N1Cc2ccccc2[C@H]1c1c[nH]c2ccccc12	299866537	WCZRIPJXOMUAPT-QHCPKHFHSA-N	388.492	4.603	0	1	GJAF	
Clc1cc(Cl)cc(-c2cncc(-c3nc4cnc(Cl)[nH]c-4n3)c2)c1	587068036	WPJMQWFGFDKGGE-UHFFFAOYSA-N	376.634	4.994	0	1	GJAF	
O=C(Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)OCc1ccccc1	587106587	LYIFCUPIIRCYAI-UHFFFAOYSA-N	379.415	4.732	0	1	GJAF	
Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2cccnc2[nH]1	587122814	YMPMEZJHHBHVFQ-UHFFFAOYSA-N	376.363	4.955	0	1	GJAF	
Cc1cc(Br)c(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1F	587137721	IBJDZCULURBLAK-UHFFFAOYSA-N	389.203	4.765	0	1	GJAF	
O=c1oc2cc(Br)ccc2cc1-c1cc2c3c(cccc3n1)CC2	587208749	YMVVDKLGUODTQU-UHFFFAOYSA-N	378.225	4.869	0	1	GJAF	
CNc1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587334978	IUWXRXUOOXBZAA-JTHBVZDNSA-N	377.415	4.847	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Cl)ccc(Br)c1F)O2	587381901	MYAVBWVXBGCMKE-CYBMUJFWSA-N	384.632	4.839	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C(c3ccccc3)Oc3ccc(O)cc31)O2	587410177	VSANVCUIQHUYSE-XMMPIXPASA-N	385.419	4.577	0	1	GJAF	
C/C=C\COc1ccc(CC[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587440963	CCVGJMDCRYAFCN-UGJHTMAFSA-N	378.468	4.789	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1cc(F)ccc1N)CC2=O	587469441	ZUDWSOLCVVFRMT-XMMPIXPASA-N	391.442	4.975	0	1	GJAF	
O=C1C[C@]2(CCCc3c2cnn3-c2ccccc2)Oc2c1ccc1c2CCCC1	587517820	VWBISCBMTGBBKS-VWLOTQADSA-N	384.479	4.948	0	1	GJAF	
CN(C)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Cl)c1	587542345	IRCHZFFYHGBAGC-DENIHFKCSA-N	395.842	4.815	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(F)c(F)cc(F)c1F	587558137	QKJDKAGFNNXMHF-FOIQADDNSA-N	390.288	4.652	0	1	GJAF	
CO[C@H](c1ccccc1)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592401	GWVUYALJWQVSOO-PTUXOGIPSA-N	376.408	4.500	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(F)cnc2Cl)N1	587736914	XGOWJCZGUCSTSV-VPTHRUTESA-N	387.655	4.573	0	1	GJAF	
COc1ccc(/C=C/[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587809024	PJCLUJVRFOUUHS-PJMNGIDESA-N	376.269	4.886	0	1	GJAF	
COc1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1S	587847070	WDEQWOCSWCTNIF-XTZNXHDOSA-N	396.325	4.683	0	1	GJAF	
COc1ccc(OC)c(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)c1OC	587927313	OPUOEHDFRKLZBL-UHFFFAOYSA-N	390.439	4.835	0	1	GJAF	
COc1ccc(C2(c3nc4ccnc(Br)c4[nH]3)CC3(CCC3)C2)cc1	587935222	HHZRUBZDFCSNKL-UHFFFAOYSA-N	398.304	4.979	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]2(c1ccccc1)c1ccc2c(c1)OCO2	963259012	QGWRAYZWUJFNJZ-QHCPKHFHSA-N	393.870	4.515	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1ccc(Oc2cccnc2)cc1	963604006	DFEJFLAHYDYTAH-NPMXOYFQSA-N	376.456	4.515	0	1	GJAF	
COc1cccc(F)c1-n1cc(-c2ccccc2Sc2ccc(N)cc2)nn1	1857620699	LFDRUCOJFVUQOP-UHFFFAOYSA-N	392.459	4.815	0	1	GJAF	
CO[C@@H]1C[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)C(=O)O)c2cc3c(cc21)[nH]c1ccccc13	2356849946	PNOCWQUFKGNIIJ-CMOSFIGNSA-N	393.483	4.532	0	1	GJAF	
C[C@H]1Cc2ccccc2N1C(=O)CN1CCC(Cc2ccc(Cl)cc2)CC1	13860113	XQTKOVOLCQFHAS-KRWDZBQOSA-N	382.935	4.572	0	1	GJAF	
O=C1N[C@H](Cc2ccccc2)[C@@H](Cc2ccccc2)n2c(=S)[nH]c3cccc1c32	27875892	DDOKEACZXICKSK-NHCUHLMSSA-N	399.519	4.837	0	1	GJAF	
CCN(CC)c1ccc([C@]2(C)C(=O)Nc3cc(Cl)cc(Cl)c3C2=O)cc1	28978551	PSUUEBWZTJTEDC-FQEVSTJZSA-N	391.298	4.932	0	1	GJAF	
CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3)cc2c1	43153510	ZLCISYJAVWZCIK-UHFFFAOYSA-N	379.456	4.795	0	1	GJAF	
O=C(NCc1ccc(F)cc1)N(c1ccccc1)C1CCN(C2CCCC2)CC1	49071362	XAMDLDQSUSOBON-UHFFFAOYSA-N	395.522	4.949	0	1	GJAF	
CCC(=O)OCCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O	66100083	RGBQSZSUKUYFFB-UHFFFAOYSA-N	390.266	4.998	0	1	GJAF	
CN(C)CCCOc1ccc(-c2nnc3ccc(-c4cccc(F)c4)cn23)cc1	82082867	QGHBTWZHMKCMRC-UHFFFAOYSA-N	390.462	4.533	0	1	GJAF	
CC[C@@H](C)Cn1c(-c2ccoc2)nc2c(NCc3ccc(F)cc3)ncnc21	82185553	ULDGFVQWWMRLLO-CQSZACIVSA-N	379.439	4.884	0	1	GJAF	
CCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1	95579136	JSCHKZOSJKQCNC-NRFANRHFSA-N	398.934	4.645	0	1	GJAF	
CCN(CC)C(=O)[C@H]1Sc2cc(O)ccc2-c2c1c1ccccc1n2CCF	96909187	SDGKIWUBFJUGKZ-NRFANRHFSA-N	398.503	4.999	0	1	GJAF	
CCOP(=O)(OCC)[C@@H](CC)OC(=O)COc1ccc(Cl)cc1Cl	103212417	BJNSFJURBJFSFO-HNNXBMFYSA-N	399.207	4.918	0	1	GJAF	
CC(C)C[C@H]1CN(C(=O)c2cccc(-c3ccccc3)c2)[C@@H](CC(C)C)C(=O)N1	103267070	GUWUZAGCGOSLQV-GOTSBHOMSA-N	392.543	4.755	0	1	GJAF	
Brc1ccc2c(cnn2CCc2nc3ccc4c(c3[nH]2)CCCC4)c1	587002248	JCBLHTFDGDOOAE-UHFFFAOYSA-N	395.304	4.797	0	1	GJAF	
O=C(/C=C/c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)Nc1ccc(F)cc1	587167333	QIVPXLIJSJMAIF-AATRIKPKSA-N	399.731	4.906	0	1	GJAF	
CC(C)(C)C(=O)Nc1ccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)cn1	587247115	HIFNHSBARVTDOF-UHFFFAOYSA-N	378.354	4.508	0	1	GJAF	
CC(C)C[C@]1([C@@H]2CCCNC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350598	XJUNXCUYXXJNDD-CUHUQNRHSA-N	397.490	4.675	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(OCC(F)(F)F)c1)CC2=O	587463321	WQQRAIQGUWCQLO-SFHVURJKSA-N	380.362	4.992	0	1	GJAF	
Cc1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n(C)c2ccccc12	587579719	VVHWSOVIMRUGHS-YKSBVNFPSA-N	385.419	4.895	0	1	GJAF	
CC(C)(C)Oc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	587590235	YFRILQIUXPAWJB-UGKGYDQZSA-N	391.423	4.667	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(-c2ccco2)s1	587612212	LASSTDUROKYXHW-FXAWDEMLSA-N	391.404	4.812	0	1	GJAF	
COc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1Cl	587692492	HGMWJFKOYXOYBU-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
CCC[C@H](CC1(c2nc3cncnc3[nH]2)CCCC1)C(=O)OCc1ccccc1	587782159	QNUJUVDYOWBGDE-GOSISDBHSA-N	392.503	4.715	0	1	GJAF	
CO[C@H](c1ccccc1)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587795665	SBRMYCSSUWFXDG-GESALYCCSA-N	378.285	4.725	0	1	GJAF	
Cc1cccc2c1OCCC[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587836344	SUYJJOFECNOMEH-RNODOKPDSA-N	390.296	4.847	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2nc3ccccc3s2)N1	587857472	KKEOOLHKCKNUGG-MLCYQJTMSA-N	391.309	4.996	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(OC(C)C)c(OC)c1	587870901	UZDQQCNASADDIF-UHFFFAOYSA-N	398.434	4.572	0	1	GJAF	
CC1(c2ccc(Cn3c(C(=O)O)cc4ncc(Cl)cc43)cc2)CCOCC1	653914395	UFUQPNSWYADFPD-UHFFFAOYSA-N	384.863	4.504	0	1	GJAF	
CCc1ccc(-c2cnc([C@H]3NCC(C)(C)c4cc5c(cc43)OCO5)o2)cc1	963390839	NJYQOPCZMHQASA-NRFANRHFSA-N	376.456	4.603	0	1	GJAF	
Cc1cc(-c2nc3cnc(C(C)C)cc3n2[C@@H](C)c2ccccc2)cn(C)c1=O	1772578319	XYCUZTQXMBCXJQ-KRWDZBQOSA-N	386.499	4.838	0	1	GJAF	
CCOC(=O)N1C=C/C(=C2\c3ccc(Cl)cc3C[C@H](O)c3cccnc32)CC1	1911571044	HPWKQBHTRDJRLM-QIYXJHPLSA-N	396.874	4.502	0	1	GJAF	
Cc1coc2c1[C@H](OC(=O)C=Cc1ccccc1)[C@]1(C)[C@H](C)CCC(=O)[C@H]1[C@@H]2O	2356733807	YDWVADWQXORGQY-JZKJGTHSSA-N	394.467	4.554	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2c(Cl)cccc2Cl)NC(=O)N1	1017642	ANEVQJXKYZUNKD-QGZVFWFLSA-N	390.270	4.568	0	1	GJAF	
COc1cc(O)c(-c2ccc(OC)c3c(O)cc(C)cc23)c2c1C(C)=N[C@@H](C)C2	13359177	CAGBCZAJHUAFBK-ZDUSSCGKSA-N	391.467	4.997	0	1	GJAF	biogenic,in-vitro
FC(F)(F)c1cc(Nc2nccc(-c3cnn4ncccc34)n2)ccc1Cl	13582596	FGECJLIFPRCLCB-UHFFFAOYSA-N	390.756	4.602	0	1	GJAF	
CCCCn1c(Sc2nc3ccc(Cl)cc3s2)nc2c(N)ncnc21	14974460	VUEBJIWPQRVZCZ-UHFFFAOYSA-N	390.925	4.623	0	1	GJAF	
C[C@@]1(CCc2ccccc2)NC(=N)NC(=N)[C@H]1c1ccc(Cl)c(Cl)c1	45194980	ADXQHNLSBREFSE-APWZRJJASA-N	375.303	4.573	0	1	GJAF	
COc1ccc(-c2nnc3ccc(-c4cncc5ccccc45)cn23)cc1OC	82082606	YHFJTBHSVPRHNO-UHFFFAOYSA-N	382.423	4.629	0	1	GJAF	
COc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4CC3CCCCC3)cc2)c1	100113772	UMDMMDMNRPWCDR-LNWKWYTESA-N	376.544	4.682	0	1	GJAF	
Oc1ccc(-c2cn(-c3ccc(O)cc3)c(-c3ccc(O)cc3Cl)n2)cc1	101075383	WLGFMEYNKTUBAC-UHFFFAOYSA-N	378.815	4.977	0	1	GJAF	
O=C1N=C2/C(=C/c3ccccc3Cl)CNC[C@H]2[C@H](c2ccccc2Cl)N1	169730022	XUSKHAZDWKPONX-MHMDMGHGSA-N	386.282	4.502	0	1	GJAF	
CC(C)S(=O)(=O)c1ncccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1	224754818	VCFCNJXFPVQIPL-UHFFFAOYSA-N	395.459	4.613	0	1	GJAF	
O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1	253635020	RDLAXLDILGQZHL-IQAGHMSPSA-N	384.516	4.531	0	1	GJAF	
CC[C@@H]1OCCC[C@H]1c1nc2c(Br)ccc(Br)c2[nH]1	586911569	LRQUINFIBWZDGM-KCJUWKMLSA-N	388.103	4.761	0	1	GJAF	
Cc1cc2nc([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2cc1C	586940039	ZCEMSMFCKXUJSM-GOSISDBHSA-N	391.924	4.509	0	1	GJAF	
COc1cncc2nc(-c3cc(Br)ccc3OCCC(C)C)[nH]c12	586981043	DSDJXRUBDATFNB-UHFFFAOYSA-N	390.281	4.821	0	1	GJAF	
CCOC(=O)[C@@H](F)[C@@H]1CCCc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587103184	GVRFHLNZAWKFGL-QRQCRPRQSA-N	389.426	4.767	0	1	GJAF	
N[C@H](N=O)c1ccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1	587149251	JCTORRWQQXQRBC-WOJBJXKFSA-N	375.407	4.627	0	1	GJAF	
Cc1c(Br)cc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2c1C	587177674	SUWDLJPBGJRKRN-UHFFFAOYSA-N	389.272	4.744	0	1	GJAF	
CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587349458	FWNNCGHLQWWYSU-RKGYPADOSA-N	394.442	4.654	0	1	GJAF	
C[C@@H]1COc2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587356560	KDLSPGPOIXVBGR-MQWOPBJLSA-N	390.410	4.814	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccccc4Cl)nc1)[C@@H](C2)C3=O	587418600	JHOSSJMTQMHQSJ-AOMKIAJQSA-N	377.827	4.899	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(C(F)(F)F)ccn1	587547459	LNLLOFVVHZVLKK-APWZRJJASA-N	387.313	4.509	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnn(C2CCCCC2)c1	587582367	OUHBSFCAFIFABF-REWPJTCUSA-N	390.439	4.797	0	1	GJAF	
O=C(NC1CC1)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(F)c(Cl)c12	587629146	WDRDCNSDDFLNAR-UHFFFAOYSA-N	391.229	4.742	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncc(Cl)cc2Cl)N1	587693740	FGGPPOMRSGPIFA-MLXNANBUSA-N	390.083	4.914	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C(F)(F)F)ccn2)N1	587710508	DEDCINWHMHSBSB-ANRSDYALSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(-c3ccccc3)[nH]n2)N1	587799421	WWCGIIZMKTYCMH-WYRIXSBYSA-N	386.268	4.602	0	1	GJAF	
COc1cccc([C@@]2(C3CC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587805103	DFSGNOFSDQGFTM-FKIZINRSSA-N	390.296	4.785	0	1	GJAF	
COc1cccc([C@@]2(C3CC3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587805105	DFSGNOFSDQGFTM-MPBGBICISA-N	390.296	4.785	0	1	GJAF	
COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1OC	587808795	QSRAXUYNUSEKMR-MLCYQJTMSA-N	394.284	4.537	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](CO[C@H](C)c2ccccc2)N1	587812754	SBQLQKCGUKIDTE-PBFPGSCMSA-N	378.285	4.941	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ncnc2sccc12	587863545	BHOBYNLYNVGZOV-UHFFFAOYSA-N	376.363	4.571	0	1	GJAF	
Fc1cccc2c1CCN([C@H]1CCSC1)[C@H]2c1c(Cl)nc2ccccn12	962694736	DZKJFGSVPMFGRS-SCLBCKFNSA-N	387.911	4.580	0	1	GJAF	
CCC[C@H]1CC(=O)C[C@@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12	962949298	FFFBFHIFEGAZRJ-YCRPNKLZSA-N	395.465	4.721	0	1	GJAF	
Cc1cc(Cl)c(C)c([C@]2(C)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1Cl	963032015	PHPLLNDIIFDWBW-LRTDBIEQSA-N	389.326	4.927	0	1	GJAF	
CCOC(=O)c1ccc(-c2ccc([C@]3(C)NCCc4c(C)ccnc43)cc2)cc1	963070397	NKKLWWDJOQRJPT-VWLOTQADSA-N	386.495	4.643	0	1	GJAF	
COc1cccc([C@@]2(c3ccccc3)NCCc3c(OC)ccc(Cl)c32)c1	963269002	CXVKDNQFQVCAGD-HSZRJFAPSA-N	379.887	4.795	0	1	GJAF	
O=C(Cc1ccc(-c2nnc(O)c3ccccc23)cc1)N1CCCc2ccccc21	1772652125	SLUIREGPPRISKC-UHFFFAOYSA-N	395.462	4.524	0	1	GJAF	
Cc1ccccc1C(=O)Cn1cc(Cn2c3ccccc3c3ccccc32)nn1	1857561709	NPMVBLVNXMWFGA-UHFFFAOYSA-N	380.451	4.626	0	1	GJAF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3C=CC4=C(CNC4=O)[C@@]3(C)[C@@H](O)C[C@H]21	2356804895	VBGJQOIQMQDGJB-IZJKJFFKSA-N	383.576	4.619	0	1	GJAF	
CCc1nc2c(OCC=C(C)C)cccn2c1N(C)C(=O)c1ccccc1F	61905431	SYTPDERBRRSTBP-UHFFFAOYSA-N	381.451	4.657	0	3	GJAF	
O=C1[C@@H](n2ccc3ccccc32)c2cccc(F)c2N1Cc1ccc(Cl)nc1	206027446	IADUXLSANGZIEQ-NRFANRHFSA-N	391.833	4.965	0	3	GJAF	
COc1ccc(-c2noc([C@H]3CN(C)CC[C@@H]3c3ccc(Cl)cc3)n2)cc1	26188163	OYBPIQJZJRPTEB-MOPGFXCFSA-N	383.879	4.602	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4C(=O)OC(C)(C)C)[C@H]3CC[C@@H]12	26396517	AENAMZRBTXTPMX-LYNBEELSSA-N	389.580	4.808	0	1	GJAF	
CCOc1cc2c(cc1O)C(=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12	26493371	BFVRIFSFSLMCSR-SFZOXRSBSA-N	386.488	4.609	0	1	GJAF	
COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccn(-c2ccccc2)n1	26669380	OAEGXHVKQGQHEN-UHFFFAOYSA-N	398.488	4.662	0	1	GJAF	
CCN(CCCCC[C@@H](C)F)CCCCc1ccc(NS(C)(=O)=O)cc1	34034900	RSJCIZBBOMQVMZ-GOSISDBHSA-N	386.577	4.621	0	1	GJAF	
COc1cccc(-c2nn(Cc3nnc(-c4ccccc4)o3)c3ccccc23)c1	95755529	CNFLFWRBGGMARS-UHFFFAOYSA-N	382.423	4.810	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@@H]2c1cccnc1	100704287	WYWFBQJSQVLPLC-AWEZNQCLSA-N	382.489	4.539	0	1	GJAF	
CCCCCc1cc(O)c2c3c(c(=O)oc2c1)CCN(Cc1ccccc1)C3	169330184	FXLYPZSONUMWHB-UHFFFAOYSA-N	377.484	4.790	0	1	GJAF	
COc1cc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)ccc1O	169334495	MCIVGKBDQPOVPJ-MJRZITLZSA-N	391.467	4.547	0	1	GJAF	
CCCOc1cc2nc([C@@H](C)Sc3ncccn3)[nH]c2cc1Br	586962964	VQVDHUBXEOOCAK-SNVBAGLBSA-N	393.310	4.758	0	1	GJAF	
Cc1ccc2c(ccc3nc(-c4ccnc5[nH]cc(Br)c45)[nH]c32)n1	587001901	ADXOMBNQTLFFKL-UHFFFAOYSA-N	378.233	4.725	0	1	GJAF	
O=c1ccc(-c2nc3cccc(F)c3[nH]2)cn1Cc1ccc(Cl)cc1Cl	587059155	UFBBLIDDOHSRQT-UHFFFAOYSA-N	388.229	4.886	0	1	GJAF	
CSc1ccc2nc([C@@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c2c1	587111725	ARKGDGADYFPQDV-SFHVURJKSA-N	393.434	4.703	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCO5)c(F)c2)c(F)c1	587150796	FHLKWOSQCXCEBR-UHFFFAOYSA-N	380.350	4.912	0	1	GJAF	
Cc1ccc2c(ccc3nc(-c4nnn(-c5ccc(F)cc5)c4C4CC4)[nH]c32)n1	587167605	AAAUGRRLOZWRHW-UHFFFAOYSA-N	384.418	4.684	0	1	GJAF	
Cc1cc(C)c2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)nc2c1	587170737	HQIMHYZJRVIISH-UHFFFAOYSA-N	395.459	4.787	0	1	GJAF	
CCn1nc(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587345078	YHNOUDQZFKSBJM-JTHBVZDNSA-N	394.446	4.639	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3c(O)cccc32)[C@H]1c1ccc(F)cc1	587358176	VZOMKMFFLHQXPS-UPVQGACJSA-N	390.410	4.828	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nc3ccc(-c4ccccc4)cn13)O2	587393150	CLQQQGSBQBQGCC-OAQYLSRUSA-N	383.451	4.907	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCC)(c1ccc3c(c1)OCCO3)CC2=O	587486401	KSILJHBCNYRTBP-QHCPKHFHSA-N	382.456	4.777	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ncccc1C(F)(F)F	587547592	LYJKJKLZLNCHHQ-KXBFYZLASA-N	387.313	4.509	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)c(O)cc1F	587558443	SGMDSLPLDLYEAM-XLIONFOSSA-N	386.762	4.593	0	1	GJAF	
CC[C@]1(c2ccc3c(c2)CCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587606824	FBZFYUZNLHEMSZ-ZJSXRUAMSA-N	388.419	4.594	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1C(=S)Nc1ccc(SC(F)F)cc1	587652141	XBWHYKWFGKMGIW-UHFFFAOYSA-N	397.859	4.610	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3ccccc3n2)N1	587777448	HVMYDCNKVLJPKB-FKIZINRSSA-N	385.280	4.934	0	1	GJAF	
COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1	587787466	VXLSCNWECAZPPW-UXHICEINSA-N	396.446	4.737	0	1	GJAF	
COc1cccc2cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)[nH]c12	587807487	XIIWINARWGNHIZ-APBUJDDRSA-N	389.268	4.702	0	1	GJAF	
Cc1cc(C)cc(C(=O)[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587815357	LUISUCYUZZZMCC-SGTLLEGYSA-N	376.269	4.663	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(O)c(Cl)c1	587860805	DQHRZBCNQSRGJB-UHFFFAOYSA-N	396.752	4.625	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ncccc1C(F)(F)F	587860858	HCXINYDDGBIZTP-UHFFFAOYSA-N	387.283	4.981	0	1	GJAF	
O=C(c1ncc(C(F)(F)F)cc1Cl)n1nc2cc1Oc1ccc(F)cc1-2	587873660	GQTPRALRJNXLMG-UHFFFAOYSA-N	383.688	4.551	0	1	GJAF	
Cc1cc(OC(C)(C)C)n(C[C@H](c2cccc(Br)c2)N(C)C)c1O	587938889	FFWPWVAMHQWUQR-MRXNPFEDSA-N	395.341	4.745	0	1	GJAF	
Cc1ccc2oc([C@]3(C)NC4(CC4)Cc4ccc(Br)cc43)cc2n1	961617810	WJHUKCLMQBLLIO-LJQANCHMSA-N	383.289	4.841	0	1	GJAF	
COc1ccc2c(c1)[C@H](c1nc(-c3ccco3)n3ccccc13)N(C(C)C)CC2	962094845	TTWRNICERMXWCG-HSZRJFAPSA-N	387.483	4.959	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@]1(CC[C@H](c3ccc(C(F)(F)F)cc3)C1)NCC2	962923050	XYVMHZUIQKZFOV-MGPUTAFESA-N	377.454	4.871	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@](CCc3ccccc3)(c3ccccc3)c3cccc1c32	963036665	UPOXXUYCZLCHTQ-FQRUVTKNSA-N	382.507	4.616	0	1	GJAF	
CC1(C)CCCC[C@@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12	963179477	LUSNVTUTWJLJGZ-PXAZEXFGSA-N	375.818	4.753	0	1	GJAF	
CCCC[C@H](C(=O)OCC)[C@@]1(C)c2cccc(Br)c2CCN1C	963280826	PRDROLMCBNJPDK-VQIMIIECSA-N	382.342	4.522	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1ccc(Oc2cccnc2)cc1	963604008	DFEJFLAHYDYTAH-WNSKOXEYSA-N	376.456	4.515	0	1	GJAF	
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1	1857562722	HNLPCBJRLMCWJQ-UHFFFAOYSA-N	393.861	4.565	0	1	GJAF	
C[C@@H]1CC[C@H](N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)C1	1911570364	ACBWQJAARXMWAY-FNXXIHLHSA-N	399.332	4.981	0	1	GJAF	
Cc1ccc(Cc2cc(N3CCN(c4cccc(Cl)c4)CC3)nnc2C)cc1	1861344	HCVBGBCNPHEIRF-UHFFFAOYSA-N	392.934	4.664	0	1	GJAF	
COCc1csc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12	13680038	ACKNMTGYIUUOPJ-UHFFFAOYSA-N	379.437	4.901	0	1	GJAF	
O=C1C[C@H](CCN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ccccc21	28464863	YZIKZMRCTOETOE-MRXNPFEDSA-N	392.474	4.982	0	1	GJAF	
O[C@H](c1ccc(OCc2ccc(OCCN3CCCCC3)cc2)cc1)C1CC1	66258360	KBZTXIHJJWJRPI-DEOSSOPVSA-N	381.516	4.574	0	1	GJAF	
COc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCCC1CCCCC1	72109726	FLKHHNVYQXVINO-AQTBWJFISA-N	375.490	4.711	0	1	GJAF	
CC[C@@H](C)Cn1c(-c2ccoc2)nc2c(NCCc3ccc(F)cc3)ncnc21	82187149	FBZSQSNONYPEQB-OAHLLOKOSA-N	393.466	4.926	0	1	GJAF	
CO[C@H](c1cc(C)no1)c1ccccc1COc1ccc(C(F)(F)F)cn1	103183733	BLBQNSIYCHEUOJ-SFHVURJKSA-N	378.350	4.712	0	1	GJAF	
CCCOc1cc(=O)oc2cc(OCc3cccc(Br)c3)ccc12	103243487	RGLPPVISQMFGHN-UHFFFAOYSA-N	389.245	4.923	0	1	GJAF	
N=C(Nc1ccc2c(c1)SCCN2CCCN1CCCC1)c1cccs1	113971147	BGBNFKIRYIGAMV-UHFFFAOYSA-N	386.590	4.584	0	1	GJAF	
CN=c1ccn(CCCCCCCCCCCCn2ccc(=NC)cc2)cc1	137298296	YXQIOGDHPNBLIZ-UHFFFAOYSA-N	382.596	4.952	0	1	GJAF	
Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)C2CCC2)cc1	141302176	QYSQJDJJPWAQEH-UHFFFAOYSA-N	399.494	4.604	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(C)C)cc1	166802236	ZCBXXKYMDHNWFI-LPHOPBHVSA-N	383.488	4.601	0	1	GJAF	
C[C@@H]1CC[C@H]2[C@@H](CCCCc3ccccc3)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]23O4	195250545	MPBSXQIDQGNTFQ-HQPDMGFBSA-N	384.516	4.856	0	1	GJAF	
COc1cc(CO)cc(N[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1	218345725	IVIZWVSTZWPMJB-QHCPKHFHSA-N	386.451	4.705	0	1	GJAF	
Ic1cccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c12	586891737	VHVZDJOPHGLAOU-SCLBCKFNSA-N	386.236	4.539	0	1	GJAF	
CCCOc1cc2nc(C3(c4ccccc4O)CC3)[nH]c2cc1Br	586896342	BCGWMSIBEAVAOQ-UHFFFAOYSA-N	387.277	4.900	0	1	GJAF	
CCOC(=O)c1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)oc1C	586992369	VYWGIZBFHAQEBH-UHFFFAOYSA-N	399.402	4.897	0	1	GJAF	
COC(=O)c1ccc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2c1OC	587053316	CFJQLATVFDIJPB-TWGQIWQCSA-N	377.227	4.835	0	1	GJAF	
Fc1ccccc1[C@@H](Nc1ccccc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1	587149814	LOIPYXOMLWROMX-OAHLLOKOSA-N	387.340	4.664	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2ccc3ncccc3c2[nH]1	587166858	CDDSOQHMPIEGFY-SFHVURJKSA-N	375.407	4.619	0	1	GJAF	
N[C@@H](Cc1nc2ccc(F)c(Br)c2[nH]1)c1cccc2ccccc12	587258572	GTRVQMKHRHUNPT-HNNXBMFYSA-N	384.252	4.860	0	1	GJAF	
C=CC(=O)Oc1ccc([C@@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587403414	LWOXQLNYKWZBRI-VWLOTQADSA-N	399.446	4.578	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-n3nc(C)cc3C)cc1)CC2=O	587476861	RMGCTISFPBNOOA-QFIPXVFZSA-N	376.456	4.854	0	1	GJAF	
Cc1cccc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	587577701	OLSUIOKJVWGWCE-XUZZJYLKSA-N	398.418	4.589	0	1	GJAF	
Cc1ccc(-n2cccn2)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587582397	PFALLQRIQIPQOK-URXFXBBRSA-N	398.418	4.589	0	1	GJAF	
CCO/C=C/[C@]1(C(F)(F)Cl)N[C@H](C)Cc2cc(Br)c(F)cc21	587708011	XIDCLJWBHNURNK-UDWPIJBLSA-N	398.650	4.700	0	1	GJAF	
COc1c(C)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C	587807331	MZUNXXPQBLVEON-SGTLLEGYSA-N	378.285	4.837	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](C)Oc3ccccc32)N1	587851293	VIRGBZRYWQADTC-CLUVUEOHSA-N	376.269	4.537	0	1	GJAF	
O=c1c2ccccc2sn1[C@H]1CCCC[C@@H]1n1sc2ccccc2c1=O	1772587935	DXYYMDVVXGGENM-HOTGVXAUSA-N	382.510	4.796	0	1	GJAF	
COc1cccc(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2O)c1	1772641723	NGTRCVVHHREYLP-YADHBBJMSA-N	378.859	4.675	0	1	GJAF	
CCCCNC(=O)[C@]1(C)CCCCN1Cc1ccc(OCc2ccccc2)cc1	61926124	BGFVKBKMTIECQC-VWLOTQADSA-N	394.559	4.927	0	3	GJAF	
CC(=O)N[C@H](c1cccc(F)c1)c1nc(-c2ccc(F)c(Cl)c2)cs1	205231650	OKYHVXICFROEJL-QGZVFWFLSA-N	378.831	4.967	0	3	GJAF	
O=C1[C@H](Cc2ccccc2)NCC=CC[C@@H](c2ccco2)N1Cc1ccccc1	253777085	FEOKNKSGMNNDFL-GOTSBHOMSA-N	386.495	4.510	0	3	GJAF	
CN1CCCC[C@H]1Cn1cc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c2ccccc21	13672838	MIDRJPJGWXMBPG-JTAQYXEDSA-N	393.575	4.920	0	1	GJAF	
c1ccc(C(CCN2CCCN(Cc3ccccn3)CC2)c2ccccc2)cc1	28389253	ICQCDQPYHXZERF-UHFFFAOYSA-N	385.555	4.812	0	1	GJAF	
CSc1ccc(OCc2nnc3sc(-c4ccccc4Cl)nn23)cc1	28708991	KAFLXUWVNFLHOZ-UHFFFAOYSA-N	388.905	4.807	0	1	GJAF	
Clc1ccc2nc(CCc3ccccc3)nc(NCCN3CCCCC3)c2c1	33667788	TYPWSDFVDTZNJD-UHFFFAOYSA-N	394.950	4.966	0	1	GJAF	
CON1c2ccccc2[C@@]2(CN=C(SC)S2)[C@@H]1Nc1ccc(C)c(C)c1	40394456	JNPIRDRKEBVQJN-QUCCMNQESA-N	385.558	4.784	0	1	GJAF	
Clc1cnccc1-c1noc(C2CCN(c3cnc4ccccc4c3)CC2)n1	40875326	NDFFJTYPUYJISE-UHFFFAOYSA-N	391.862	4.717	0	1	GJAF	
Cc1cccc2[nH]c(-c3ccc(-c4cccc(CN5CC[C@@H](N)C5)c4)s3)nc12	45168044	HOUVCJMOWUMDEV-GOSISDBHSA-N	388.540	4.800	0	1	GJAF	
COCCNCc1ccc(-c2cccc(CNc3ccc(OC)cc3)c2)cc1	45322596	HEBBCJLQWJYXHX-UHFFFAOYSA-N	376.500	4.710	0	1	GJAF	
NC(=O)c1ccc2c(c1)nc(NCc1cccc(Cl)c1)n2CC1CCCCC1	49032644	QTRJRXVETQFHLD-UHFFFAOYSA-N	396.922	4.981	0	1	GJAF	
Cc1cc(C)cc(NC(=O)c2nsc(-c3ccc(OC(F)(F)F)cc3)n2)c1	64539023	VSNJWSYUSIWFGS-UHFFFAOYSA-N	393.390	4.973	0	1	GJAF	
CCN(Cc1coc(-c2ccc(C)cc2)n1)[C@H]1CCN(Cc2ccccc2)C1	72185913	GEUIYMHOHHTLAE-QHCPKHFHSA-N	375.516	4.746	0	1	GJAF	
COc1cc(-c2nc(N(C)C)sc2-c2ccc(C)cc2)cc(OC)c1OC	95558148	MDAUANKFNBPQOT-UHFFFAOYSA-N	384.501	4.877	0	1	GJAF	
O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@@H](C2CCCCC2)NC1=O	100075879	ZPQVRNQKXCPMIS-FQEVSTJZSA-N	396.531	4.954	0	1	GJAF	
O=c1cc(-c2ccc(/C=C/c3ccc(F)cc3)cc2)sc(N2CCOCC2)c1	101075105	KDKOYEYYNGHTEW-OWOJBTEDSA-N	393.483	4.921	0	1	GJAF	
Clc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3)c2c1	117418893	IHUPHYFSKVFFFO-UHFFFAOYSA-N	384.270	4.863	0	1	GJAF	
COC(=O)N1CC[C@H](c2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)C1	216007649	GFKWGTIEMRZGTL-AWEZNQCLSA-N	398.846	4.742	0	1	GJAF	
Cc1c(Br)ccc2nc(-c3cc(Br)cc(C=O)c3)[nH]c12	586982074	OONDTVJEYWMDAA-UHFFFAOYSA-N	394.066	4.876	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1ccc(Cl)nc1CC3	586985225	BIWZPQNIRNWLEB-UHFFFAOYSA-N	384.822	4.966	0	1	GJAF	
Cc1ncsc1CCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	587027635	YGLJATFVLYJQAB-UHFFFAOYSA-N	390.228	4.894	0	1	GJAF	
Cc1ccc(-c2cc(-c3nc4cc[nH]c(=N)c4[nH]3)c3cccc(Cl)c3n2)o1	587083109	GWFSPPJZSQPIFE-UHFFFAOYSA-N	375.819	4.807	0	1	GJAF	
O=C(O)c1cc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c2cc1F	587113694	XBWKPLTWBXSVEO-UHFFFAOYSA-N	375.281	4.634	0	1	GJAF	
O=C(O)c1ccc(F)c(-c2ccc(-c3nc4cc(Cl)cnc4[nH]3)c(F)c2)c1	587138645	OZPMJXCRYKBMNU-UHFFFAOYSA-N	385.757	4.922	0	1	GJAF	
O=C(Nc1ccccc1)c1ccc(-c2nc3cnc(Br)cc3[nH]2)cc1	587245370	WURRWLFRKGHXBD-UHFFFAOYSA-N	393.244	4.640	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c[nH]c3c(Br)cccc13)O2	587370228	CNZHWDZLSYSRBK-IBGZPJMESA-N	385.261	4.702	0	1	GJAF	
COc1cccc(COc2ccccc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587401273	VPMXVVNAXUXSTM-HSZRJFAPSA-N	389.451	4.871	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(F)c(O)c(Br)c1)CC2=O	587465565	IEKROIDRLFGEFF-MRXNPFEDSA-N	395.224	4.658	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCN(Cc3ccccc3)C[C@@H]1C)CC2=O	587474203	CUYZSPXXWCUYEW-XDHUDOTRSA-N	379.500	4.591	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(-c3cccnc3)ccc1O)CC2=O	587489381	LTHCRPWYFOJCGM-QFIPXVFZSA-N	375.424	4.819	0	1	GJAF	
O=Cc1cccc([C@]2(C3CCOCC3)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587534884	GSMDMLMZHWWOIF-RUZDIDTESA-N	390.479	4.665	0	1	GJAF	
COc1ccc(Cl)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587550504	WTBLZZPCQGHPAQ-GHTZIAJQSA-N	382.799	4.757	0	1	GJAF	
Cc1ccc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nc1	587578536	RCZUFHOWYJXSMK-XUZZJYLKSA-N	398.418	4.589	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn3cc(Cl)ccc3n2)N1	587701413	BPNUJDDQTXKECH-HUTHGQBESA-N	394.675	4.513	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3CCCC(=O)[C@]3(C)CC2)N1	587817773	MZYXFTBNGRUDTO-KNMUDHKVSA-N	392.312	4.797	0	1	GJAF	
CCc1ccc([C@]2(c3ncco3)c3cc(OC)ccc3CCN2C(C)C)cc1	962092260	NJGCFWMYCSYRPN-XMMPIXPASA-N	376.500	4.804	0	1	GJAF	
CCCn1nc(C2CC2)cc1[C@@H]1c2ccsc2CCN1Cc1cccn1C	962396907	HNCIKWAZSYYMLS-QFIPXVFZSA-N	380.561	4.718	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@@H](c1ccc(COc3ccccc3Cl)o1)NCC2	962918123	NACOZIQMDTYGCL-OAQYLSRUSA-N	385.895	4.604	0	1	GJAF	
CCCCCOc1ccc([C@@]2(C)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1	963026878	NQOKVYMJKQMVQQ-MZNJEOGPSA-N	378.516	4.572	0	1	GJAF	
O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccccc2)CC1	1772573065	GDJMTGQHKNDISN-WGSAOQKQSA-N	397.471	4.869	0	1	GJAF	
CCCc1nc2c(F)cccc2n1Cc1ccc(-c2ccccc2C(N)=O)cc1	1857563210	DSWTXSDWPPFUCE-UHFFFAOYSA-N	387.458	4.942	0	1	GJAF	
Clc1ccc(CCn2cnc3c(NCc4ccccc4Cl)ncnc32)cc1	1857640961	FVTWCFDWRRTBQR-UHFFFAOYSA-N	398.297	4.988	0	1	GJAF	
CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@@H]([C@@H](C)N(C)C(C)=O)[C@@]4(C)CC[C@@H]32)C1	2356426717	HKNCSOHIKKTKEH-LZDBKXNJSA-N	384.608	4.940	0	1	GJAF	
COC(=O)c1cc2c(c(O)c1OC)[C@H](C)CC[C@@H]2[C@H](C)CCC[C@@H](C)CO	2356754356	YQLHNDCUMZDADZ-KLHDSHLOSA-N	378.509	4.603	0	1	GJAF	
COc1cc(O)c2c3c1-c1c(O)cccc1[C@@H]1Oc4ccccc4[C@@H](CC2=O)[C@@H]31	14617071	ZVFNSNHXUYAPTP-VVTWNTARSA-N	386.403	4.674	0	1	GJAF	biogenic,in-vivo
CN(C(=O)c1ccc2cc(Br)ccc2c1)c1ccccc1C(=O)O	14960596	BZTPIBLYAWWYLK-UHFFFAOYSA-N	384.229	4.577	0	1	GJAF	
COc1cccc(-c2ccc(C(=O)c3cc(OC)c(OC)c(OC)c3)s2)c1	40431218	CMWZCBGXQXNMIV-UHFFFAOYSA-N	384.453	4.681	0	1	GJAF	
CCN(CC)C(=O)c1ccc(C2=C[C@]3(CCCNCC3)Oc3ccccc32)cc1	43017863	IRJSIGMOOQZCQT-RUZDIDTESA-N	390.527	4.505	0	1	GJAF	
CN(C(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1)C1CCCCC1	82132986	IXZKYLZRSAMOCB-UHFFFAOYSA-N	378.520	4.539	0	1	GJAF	
CC(C)CN(CC(C)C)C(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1	82134016	TUCJTDYDHXVVRY-UHFFFAOYSA-N	394.563	4.888	0	1	GJAF	
CN1C(=N)N[C@](c2cccc(-c3cccc(Cl)c3)c2)(C2CCCCC2)C1=O	84605128	KQNHFKXHVNOELI-QFIPXVFZSA-N	381.907	4.779	0	1	GJAF	
O=C(O)c1cn(Cc2ccccc2-c2ccccc2)c2c(F)ccc(F)c2c1=O	96906823	OWYVGVXWQILYJK-UHFFFAOYSA-N	391.373	4.693	0	1	GJAF	
Cn1c(-c2cc(-c3ccccc3O)no2)cc(Br)c1Br	96909562	CAOPSJRZFSIOBY-UHFFFAOYSA-N	398.054	4.578	0	1	GJAF	
COc1ccc(C(=O)Nc2cccc(-c3ccnc4c(N)cccc34)c2)cc1OC	103271964	WKUFSDQELRRBRG-UHFFFAOYSA-N	399.450	4.754	0	1	GJAF	
COc1ccc(C(=O)O[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1	145088106	YGAKGXZVSWUANN-GOSISDBHSA-N	391.254	4.797	0	1	GJAF	
CN(C(=O)c1cccc(Cl)c1)[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	169324192	FJZCYBXXWBENAS-UTKZUKDTSA-N	393.918	4.655	0	1	GJAF	
CC(C)[C@@H](C)Nc1nc(N[C@H](C)C(C)C)nc(-c2cccc(C(F)(F)F)n2)n1	223123824	OLELDTDOYATLQM-CHWSQXEVSA-N	396.461	4.865	0	1	GJAF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc([C@@H](N)N=O)ccc3[nH]2)cc1	586879804	RNDKHYPBABSIQC-FQEVSTJZSA-N	386.411	4.627	0	1	GJAF	
Fc1cc(C(F)(F)F)c2[nH]c(-c3nc(Cl)cnc3Br)nc2c1	587005850	WHYUFJPCBHGOLB-UHFFFAOYSA-N	395.541	4.594	0	1	GJAF	
Ic1cccc(/C=C\c2nc3cnc4ccccc4c3[nH]2)c1	587183833	JGHYKOUZENLXQW-HJWRWDBZSA-N	397.219	4.886	0	1	GJAF	
CC[C@]1(c2ccc(F)c(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587423957	MCALJZYGVWXYDB-BFUOFWGJSA-N	391.236	4.650	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccc5ocnc5c4)cc1)[C@@H](C2)C3=O	587436573	RNAQVOUUHWUFNL-MHECFPHRSA-N	383.403	4.992	0	1	GJAF	
O=C1C[C@H](C(=O)c2ccccc2Br)Oc2c1ccc1c2CCCC1	587503307	NPXLVLDXFITZAI-GOSISDBHSA-N	385.257	4.545	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccnc(C(F)(F)F)c1	587559233	ZTZQROQXYZQWLX-LPHOPBHVSA-N	387.313	4.509	0	1	GJAF	
CCC[C@@]1(c2ccc(N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587581386	WESGHCFOJWNKPD-REWPJTCUSA-N	375.424	4.632	0	1	GJAF	
COc1cc(C)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587594575	OUTMOTMXLRCOPB-NFBKMPQASA-N	376.408	4.721	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2ncsc2c1	587615946	AINVCLRECIDPDO-GHTZIAJQSA-N	375.405	4.705	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc2ccsc2c1	587619763	VAKNJNWURMRLSQ-NQIIRXRSSA-N	375.405	4.705	0	1	GJAF	
CC(=O)CC(=O)N(C(=O)c1c(C)[nH]c2c(C)cc(Cl)cc12)c1ccccc1C	587624396	JFMAJBLJGBWMPV-UHFFFAOYSA-N	396.874	4.899	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCNc3cc(Cl)ccc32)N1	587694553	HCUQQUPAQQJMHO-MLCYQJTMSA-N	395.703	4.835	0	1	GJAF	
Cc1cc(C)cc(C(=O)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587815356	LUISUCYUZZZMCC-KZULUSFZSA-N	376.269	4.663	0	1	GJAF	
Cc1ccc2c(c1)[C@]1(CCCO2)N[C@H](C)Cc2ccc(F)c(Br)c21	587833134	FOKJXKOVKDAEBQ-XCLFUZPHSA-N	390.296	4.847	0	1	GJAF	
CC[C@@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2cc(Br)c(F)cc21	587836489	VXCNRTODBPFLHZ-WYRIXSBYSA-N	392.268	4.505	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)Nc1cccc(F)c1	587861544	TVTAIDANSDYJKA-UHFFFAOYSA-N	395.381	4.962	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1cc(C)ccc1Cl	587869910	UHEWPGPGDBEPKM-UHFFFAOYSA-N	388.826	4.769	0	1	GJAF	
CC[C@H](c1ccc(OC)c(OC)c1)c1nc2ccc(Br)cc2[nH]1	587925419	AANOYHLVQHMWGS-CYBMUJFWSA-N	375.266	4.885	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)N1	962940321	AITNXBRSGQMEHD-POESELISSA-N	395.547	4.849	0	1	GJAF	
COc1cc(OC)c(/C=C/[C@H](C)c2c(OC)cc(OC)cc2OC)c(OC)c1	1857549403	ZKAXYCMKJMBSEG-VFNNOXKTSA-N	388.460	4.555	0	1	GJAF	
C[C@@]1(C(=O)Nc2ccc(Cl)c(Cl)c2)CCN1C(=O)CCC1CCCC1	61926860	MDQHXGRRFMNKMQ-IBGZPJMESA-N	383.319	4.893	0	3	GJAF	
N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1ccc2ccccc2c1	14957628	SSHCMKZQSHDADT-ZFTMLNQLSA-N	381.479	4.749	0	1	GJAF	
CCC[C@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(CC)cc1	28823159	IDTLQKORIRXNPU-HNNXBMFYSA-N	395.952	4.779	0	1	GJAF	
C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccc(C(C)(C)C)cc4)cc3c21	28902130	USRHDCXZMWWLEP-ZDUSSCGKSA-N	375.472	4.565	0	1	GJAF	
O=C(O)c1c(O)c(-c2ccc(Cl)cc2)nc2c(OC(F)(F)F)cccc12	35086993	QGCYMNXZEWXDEK-UHFFFAOYSA-N	383.709	4.858	0	1	GJAF	
CO/C=C(/C(=O)OC)c1ccccc1CSc1cc(=O)c2ccccc2s1	35331921	LHLKKOLQPSLRPB-SFQUDFHCSA-N	398.505	4.714	0	1	GJAF	
c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cc1	40876322	NYPRZIZRFTTZLT-UHFFFAOYSA-N	398.510	4.928	0	1	GJAF	
Clc1cc(Cl)c2c(c1)[C@H](NCCCNc1nc3ccccc3[nH]1)CCO2	45228446	SJUQWCNEVSZOJF-OAHLLOKOSA-N	391.302	4.785	0	1	GJAF	
CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(O)cc1)n2CCC(C)C	45495255	KWGUVZUNTGXISE-UHFFFAOYSA-N	393.531	4.861	0	1	GJAF	
O=C(O)C1=CCCN([C@H]2CC[C@]3(Cc4ccccc4Oc4ccccc43)C2)C1	64448044	DADRXTGBZRBZMD-CYFREDJKSA-N	375.468	4.542	0	1	GJAF	
CN(C)C[C@@H]1CCc2cc(NC(=O)c3ccc(-c4ccc(N)cc4)cc3)ccc2C1	72114108	DKSLUCIERLZSIQ-GOSISDBHSA-N	399.538	4.855	0	1	GJAF	
CC(C)(C)NC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1-c1ccccc1	142032809	MHXXAZLCVMJKPJ-HSZRJFAPSA-N	398.506	4.965	0	1	GJAF	
CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CC3)c2ccc(Cl)cc2O1	143441490	LDCFFYVLFDBMOH-QGZVFWFLSA-N	399.878	4.649	0	1	GJAF	
O=C(c1c[nH]c2ccccc12)[C@H](Nc1ccc2[nH]c(=O)oc2c1)c1ccccc1	218304601	PAEVIUOICFKTIV-OAQYLSRUSA-N	383.407	4.639	0	1	GJAF	
COc1cccc2c(NCc3ccccc3)nc([C@H]3c4ccccc4CN3C)nc12	219006518	BHWMMFLDSCQBHS-HSZRJFAPSA-N	396.494	4.785	0	1	GJAF	
CC(C)Nc1nc(Nc2cccc(F)c2)nc(-c2nc(C(F)(F)F)cs2)n1	222748006	HUUVMRRBTGPHRV-UHFFFAOYSA-N	398.389	4.717	0	1	GJAF	
CC(C)[C@@H]1CC[C@@]2(C)CCC[C@](C)(O)[C@@H]2[C@@H]1OC(=O)/C=C/c1cccc(O)c1	238753769	YBBCSQMBDVEPBW-RWFDTDHVSA-N	386.532	4.941	0	1	GJAF	
FC(F)(F)C(F)(F)c1cc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2cn1	586886163	OJXPQUDGQTYCJJ-PXAZEXFGSA-N	379.332	4.984	0	1	GJAF	
Fc1cc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2cc1F	587000194	GXPXJEPBZLDIRA-OWOJBTEDSA-N	393.187	4.545	0	1	GJAF	
C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4c(S)nc(S)nc4[nH]3)c21	587033111	SXHDWFJVHYTOJS-VIFPVBQESA-N	399.570	4.889	0	1	GJAF	
Cc1csc([C@](O)(Cc2nc3ccc(C(C)(C)C)cc3[nH]2)C(F)(F)F)n1	587094705	TYISWDDEQIHHRQ-QGZVFWFLSA-N	383.439	4.618	0	1	GJAF	
O=C(O)CCOc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587106556	LKMIFWBRNGBAJO-UHFFFAOYSA-N	395.414	4.967	0	1	GJAF	
O=C1O[C@H](c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)Cc2ccccc21	587208616	CLKLZCVXBYUZOY-QFIPXVFZSA-N	377.399	4.900	0	1	GJAF	
CC(C)(C)C(=O)Nc1ccc(-c2nc3cc(Br)c(F)cc3[nH]2)cn1	587247903	XCSIERALJFEQAJ-UHFFFAOYSA-N	391.244	4.511	0	1	GJAF	
COc1ccc(O)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348011	GDRPAFQTDZXLRT-GMAHTHKFSA-N	394.398	4.520	0	1	GJAF	
COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CN1CCC[C@H](C)C1	587392760	CVLITNFSWCTOQG-NPMXOYFQSA-N	394.515	4.524	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)/C(=C\c2ccccc2)Oc2cc(O)ccc21	587406901	FLSZCSBYRDONJP-SPVXFMEISA-N	385.419	4.577	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1sc(Cc3ccccc3)nc1C)O2	587414671	UKAGKYPBQCNTGG-JOCHJYFZSA-N	378.497	4.814	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(OC(F)(F)F)c(Cl)c1)[C@@H](C2)C3=O	587418679	AJQVIEYHQVHMHX-SGTLLEGYSA-N	398.764	4.910	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccc(Cl)cc4)n1C)[C@@H](C2)C3=O	587420936	KERNYYNJLVEKLU-KSFYIVLOSA-N	379.843	4.843	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CC[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)C1	587518452	INOUCXLIRGGKHU-WVCKHHOPSA-N	397.515	4.546	0	1	GJAF	
Cc1ccc([C@@]2(CCCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587529328	NVIVZFXZIQBCNQ-XMMPIXPASA-N	378.468	4.989	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12[C@H]1C[C@H]3C[C@@H]2C[C@@](Cl)(C3)C1	587543515	KQGJBAOMNWCRCX-XRYQFUPDSA-N	396.870	4.910	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1nc(C(F)(F)F)cs1	587552602	BBAPGPPGEYCZBT-CZUORRHYSA-N	393.342	4.570	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3cc(F)ccc3[nH]2)N1	587735794	VHHYMQMEODEIAM-YYSFKGJASA-N	377.232	4.832	0	1	GJAF	
CC(=O)Sc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587845589	NSEWZFFCHGQGNT-MLCYQJTMSA-N	394.309	4.850	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(-c3ccco3)s2)N1	587853286	MGAABOABCKXPAQ-ABKXIKBNSA-N	393.281	4.928	0	1	GJAF	
CO[C@H](C)COC1CCC(c2nc3cc(Br)cc(C)c3[nH]2)CC1	587950875	DTMFUUCMNLNGLA-DNOWBOINSA-N	381.314	4.712	0	1	GJAF	
COc1ccc2c(c1)[C@H](c1ccc(CO)c(F)c1)N(Cc1ccc(F)cc1)CC2	963301043	KIFSPMWTIKPXSM-DEOSSOPVSA-N	395.449	4.613	0	1	GJAF	
CC[C@@H](C)NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2	3638555	NPEQHOGNXDUQOZ-CYBMUJFWSA-N	388.920	4.507	0	1	GJAF	
CN(C)[C@H]1CCc2ccccc2[C@@H]1N(C)C(=O)Cc1ccc(Cl)c(Cl)c1	13822285	LWGDYNPEVBZCPF-FPOVZHCZSA-N	391.342	4.612	0	1	GJAF	
COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(Nc4ccncc4)cc3)c1C2	28954368	MCYDTCRXMLFYCC-UHFFFAOYSA-N	384.439	4.804	0	1	GJAF	
COC(=O)C1=CCC[C@@H]2[C@]1(COC(C)=O)CC[C@H](C)[C@@]2(C)CCc1ccoc1	32225601	XGJQGQBFGGRCLX-JIOQYBSPSA-N	388.504	4.707	0	1	GJAF	biogenic
CN(c1ncc(-c2ccc(C(F)(F)F)cc2)o1)c1cccc2c1C[C@@H](O)CC2	53298297	UGFZIPOTVFZOQX-INIZCTEOSA-N	388.389	4.978	0	1	GJAF	
C[C@H]1CN(CCc2ccccc2)CC[C@H]1N(C(=O)c1ccco1)c1ccccc1	58677909	FXCXOYFIDLBWSR-NZQKXSOJSA-N	388.511	4.880	0	1	GJAF	
Cc1ccc(NC(=O)c2cccc(Cl)c2F)cc1-c1ccc(C(N)=O)cc1	84688642	UZGLHEUKWLRGFF-UHFFFAOYSA-N	382.822	4.806	0	1	GJAF	
CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)SCCOC)[C@@H]1CC	100038019	UPBZNJWOOZUKLW-HGSNWSKYSA-N	389.517	4.611	0	1	GJAF	
CC1=NC(C)=C(C(=O)OCC(C)C)[C@H](c2cccnc2)/C1=C(/O)OCC(C)C	103627280	LQRWVOANSAPEBH-HWCXCKHPSA-N	386.492	4.555	0	1	GJAF	
O=C(c1ccc(I)cc1)[C@H](c1ccccc1)c1ccccn1	169333179	DTPQFAMOPLMPQM-GOSISDBHSA-N	399.231	4.701	0	1	GJAF	
COc1ccc(C(=O)Nc2ccc(C)c(-n3cc(-c4cccnc4)cn3)c2)cc1	473248774	QOHRZEWGDUREJV-UHFFFAOYSA-N	384.439	4.504	0	1	GJAF	
Ic1cccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c12	586891735	VHVZDJOPHGLAOU-ACJLOTCBSA-N	386.236	4.539	0	1	GJAF	
Cc1ccc(-n2cnnc2SCc2nc3ccc(F)c(F)c3[nH]2)cc1Cl	586968201	OXMSXQLILGYTTE-UHFFFAOYSA-N	391.834	4.676	0	1	GJAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(C)c(C)cc2[nH]1	587111906	FMTKKJKDUHBGMO-IBGZPJMESA-N	375.394	4.598	0	1	GJAF	
FC(F)(F)c1cc(-c2nc3ccc4ncccc4c3[nH]2)c(Br)cn1	587116141	PNGKWSNXCWMUEW-UHFFFAOYSA-N	393.166	4.954	0	1	GJAF	
FC(F)(F)c1nc2ccncc2cc1-c1nc2ccc(Br)cc2[nH]1	587116512	ZZGBOBPHWJZZIT-UHFFFAOYSA-N	393.166	4.954	0	1	GJAF	
Fc1cc(CCc2nc3c(Br)cnc(Cl)c3[nH]2)cc(F)c1F	587138892	ALUXANUQHHTKIJ-UHFFFAOYSA-N	390.590	4.576	0	1	GJAF	
O=C(N[C@@H](c1ccccc1)c1nc2cc(Cl)c(Cl)nc2[nH]1)c1ccccc1	587218584	JXGBBYRWWBCLOA-INIZCTEOSA-N	397.265	4.784	0	1	GJAF	
COc1ccc(C)cc1NCCCc1nc2cc(C)c(Br)cc2[nH]1	587228161	KAKWABOKFVVNEV-UHFFFAOYSA-N	388.309	4.996	0	1	GJAF	
COc1ccc2c(c1)CC[C@](N)(c1nc3cc(C(F)(F)F)c(Cl)cc3[nH]1)C2	587247446	RWOLTCUTNIXMHB-GOSISDBHSA-N	395.812	4.587	0	1	GJAF	
C[C@@]1(c2cccc(O)c2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336251	SUPPGMMIMGJNQN-KNQAVFIVSA-N	382.362	4.650	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(Br)cc(Cl)c1F)[C@@H](C2)C3=O	587421752	ANOATHLPSCQFMA-GTNSWQLSSA-N	397.627	4.739	0	1	GJAF	
O=C1C[C@@H](c2cc(OC(F)(F)F)ccc2O)Oc2c1ccc1c2CCCC1	587506238	MZFPVIIONVCBMI-SFHVURJKSA-N	378.346	4.876	0	1	GJAF	
CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1F	587557190	MITXXINLLNZKFA-UGKGYDQZSA-N	380.371	4.633	0	1	GJAF	
Cc1ccc2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(O)nc2c1	587587529	OHDIFCMJQWUDAJ-NZQKXSOJSA-N	399.402	4.657	0	1	GJAF	
CCOc1ccc(C)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587598831	VLKXSBKSQLZDBN-REWPJTCUSA-N	376.408	4.802	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]nc1-c1ccsc1	587617888	LSKSRCRRPTZLOJ-UTKZUKDTSA-N	390.420	4.547	0	1	GJAF	
O=C(O)CCC(=O)Nc1c(-c2ccccc2F)[nH]c2ccc(F)c(Cl)c12	587629483	RUVPSMIPKBLMIN-UHFFFAOYSA-N	378.762	4.570	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Cl)c(O)cc2F)N1	587712796	AHYOQYKGSYVWRF-VGDKGRGNSA-N	388.639	4.710	0	1	GJAF	
C[C@@H](c1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1)N(C)C	587738512	AXDPDSPLPXQCQO-UVARLRKDSA-N	391.328	4.834	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(/C=C/N2CCCCCC2)N1	587768040	SNXVVASFTRWXSY-OTFRRHSZSA-N	381.333	4.727	0	1	GJAF	
CC(C)Oc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587796727	UXHSWTQHPVUFIY-CWTRNNRKSA-N	378.285	4.999	0	1	GJAF	
COc1cccc2c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c[nH]c12	587803960	QHJRFPUWDCXZIU-APBUJDDRSA-N	389.268	4.702	0	1	GJAF	
COc1ccc2oc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2c1	587835621	WSIBSGAHGOLGAH-APBUJDDRSA-N	390.252	4.967	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1csc(-c2ccccc2)n1	587872118	HURUZYOSKFBFCY-UHFFFAOYSA-N	393.443	4.900	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2c(Cl)c(Br)cnc2[nH]1	587930694	PBUOZCRMTAULDR-QGHHPUGFSA-N	392.684	4.828	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@@]1(c1ncco1)c1ccccc1F	962378498	YMHFABPXRNRTDF-JOCHJYFZSA-N	393.487	4.564	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1ccc(Oc3ccccn3)cc1)N(C)[C@H](C)C2	962559250	BPWDJLYNSDAIPI-VOIUYBSRSA-N	390.483	4.857	0	1	GJAF	
COc1cc2c(cc1OC)[C@](C)(c1ccc3cc(O)ccc3c1)N(C)[C@@H](C)C2	962578055	ZVTQQBZCOZVXBA-OWJWWREXSA-N	377.484	4.703	0	1	GJAF	
COc1ccc(CCOc2ccc(CCNc3cccc(C(=O)O)c3)cc2)cc1	1857580939	YTIWMOJOJRGGHO-UHFFFAOYSA-N	391.467	4.670	0	1	GJAF	
N=c1[nH]c(-c2ccc(Br)cc2)c(C(=O)c2ccccc2Cl)s1	1857653802	YSBXIRARUKZQNI-UHFFFAOYSA-N	393.693	4.870	0	1	GJAF	
COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2cccc(Cl)c2)cc1	1857656541	KFRCELJAQDCUFU-UHFFFAOYSA-N	377.827	4.745	0	1	GJAF	
CC(C)Cc1cc(C(=O)N(C)C[C@H]2CCCN3CCCC[C@H]23)c2ccccc2n1	2356762556	FCPMHKWASFZOJH-NTKDMRAZSA-N	393.575	4.770	0	1	GJAF	
O=C(Nc1cccnc1SC[C@@H]1CCCN2CCCC[C@@H]12)c1ccsc1	2356762818	WGWOYPOCDLSKKG-YJBOKZPZSA-N	387.574	4.752	0	1	GJAF	
COc1ccc(CN2CC[C@@](C)(Oc3ccc4c(c3)OCO4)C2)c2ccccc12	61898733	JEOBODNNKSVZEV-XMMPIXPASA-N	391.467	4.621	0	3	GJAF	
O=C1COCc2ccc(-c3cccnc3)cc2N1Cc1ccc(C(F)(F)F)cc1	205232588	ZTMUOYXMOXWXKX-UHFFFAOYSA-N	398.384	4.831	0	3	GJAF	
Nc1c([S@](=O)Cc2ccc(Cl)cc2)sc2nc3c(cc12)CCCC3	5660094	VTENXAHXDWREEV-DEOSSOPVSA-N	376.934	4.719	0	1	GJAF	
COc1ccc2c(c1C)C=C[C@]13C(=C(C)C(=O)[C@@H]1[C@@H](C)C(C)(C)O)CC[C@]23C	13308912	KEJYTPFHXXTRCU-JQRXQXTESA-N	380.528	4.991	0	1	GJAF	biogenic
Cc1c(CN2CCOCC2)c2ccccc2n1C(=O)c1cccc2ccccc12	26379989	HHLKAXSAKNNFRQ-UHFFFAOYSA-N	384.479	4.624	0	1	GJAF	
Nc1cc2cc(-c3ccccc3)c(N3CCCCC3)nc2nc1N1CCCCC1	32063629	HLVZFAVKPNVWNW-UHFFFAOYSA-N	387.531	4.860	0	1	GJAF	
O=C(N[C@@H]1CC[C@H]2CN(CC3CCCC3)C[C@@H]21)c1cc(Cl)cc(Cl)c1	66111935	HIKZIXQNTWPXDY-ZOCIIQOWSA-N	381.347	4.624	0	1	GJAF	
COc1ccc(N2Cc3cccc(OC)c3OCc3cc4c(cc32)OCO4)cc1	71405025	ZYPNBHUVYGOMHR-UHFFFAOYSA-N	391.423	4.663	0	1	GJAF	
CCOC(=O)[C@H](C)Oc1ccc(NC(=O)COc2ccccc2[C@@H](C)CC)cc1	95560803	MOYYGWKUZBFOJM-IRXDYDNUSA-N	399.487	4.548	0	1	GJAF	
CCC1=C(Sc2ccccc2)[C@@H](COCCc2ccccc2)C(=S)NC1=O	102805443	MAJJRBDBIAKAOL-LJQANCHMSA-N	397.565	4.776	0	1	GJAF	
COc1cccc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC2CCCC2)c1	103543620	FRWDQIUBOHFDEB-OAQYLSRUSA-N	381.472	4.989	0	1	GJAF	
COc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C)nn2Cc2ccccc2)cc1	299829081	SYTFCMROCOQUQX-BEFAXECRSA-N	376.460	4.707	0	1	GJAF	
Fc1ccc(CNc2nc(N3CCCCC3)ncc2Cc2ccccc2)cc1	299837399	OKPCWONBESEWIK-UHFFFAOYSA-N	376.479	4.809	0	1	GJAF	
COc1cccc(CN2CCCN(Cc3ccccc3F)[C@H]2c2ccncc2)c1	299847657	LSWOALFECSLQDV-DEOSSOPVSA-N	391.490	4.636	0	1	GJAF	
Fc1c(Br)cc2[nH]c(-c3ccc(Br)o3)nc2c1F	587008242	RIBCYMGIVKULIN-UHFFFAOYSA-N	377.970	4.626	0	1	GJAF	
Clc1cc2nc(-c3ccccc3OCc3cscn3)[nH]c2c(Cl)n1	587029121	IEHCVXJFGIVHQA-UHFFFAOYSA-N	377.256	4.967	0	1	GJAF	
CS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1	587049546	MPODEYUMXRSWPC-WDEREUQCSA-N	381.284	4.544	0	1	GJAF	
CC(C)Oc1cc2nc([C@@H](C)n3cc(Cl)cn3)[nH]c2cc1Br	587079250	IIPLQBQDZDSBOD-SECBINFHSA-N	383.677	4.572	0	1	GJAF	
Fc1cnc(Br)c2[nH]c(-c3cc4ccccc4c(Cl)n3)nc12	587085953	PSKZNDZXTNZYBJ-UHFFFAOYSA-N	377.604	4.728	0	1	GJAF	
COc1cccc(NC(=O)Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1	587104309	PZBMCIVALDMILO-UHFFFAOYSA-N	394.430	4.636	0	1	GJAF	
Clc1cc(I)cc(-c2nc3cc(Cl)cnc3[nH]2)c1	587183406	ZTAKEWGUIWKASB-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
CC(=O)N[C@@H](Cc1nc2ccc(SC(F)(F)F)cc2[nH]1)c1ccc(C)cc1	587205979	IAOXINDMSKKOLM-INIZCTEOSA-N	393.434	4.903	0	1	GJAF	
CCn1ncc([C@@]2(CC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587338344	CETXWXLNCKGVMS-JTHBVZDNSA-N	394.446	4.721	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccco1)(c1coc3ccc(O)cc13)O2	587414586	WCRHGMCCDRPZCC-JOCHJYFZSA-N	375.380	4.531	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c[nH]c4c(C)cc(Br)cc14)[C@@H](C2)C3=O	587421017	YXZXUPLHQGANPF-XOBRGWDASA-N	398.256	4.736	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1nn(Cc4ccccc4)c4ccccc14)[C@@H](C2)C3=O	587430854	HSARQCXDQGWNLK-UQBPGWFLSA-N	396.446	4.582	0	1	GJAF	
O=C(O)CCC[C@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587500948	FBLUCGWBHTVCTR-HSZRJFAPSA-N	382.431	4.820	0	1	GJAF	
Cc1c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cnn1-c1ccc(F)cc1	587505227	HTOUCPNEENJCBH-QFIPXVFZSA-N	376.431	4.905	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1-c1cncnc1	587589479	WYNAWMXQWCIKAP-QPPBQGQZSA-N	396.402	4.552	0	1	GJAF	
CCOc1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587596789	OXWSVMHIFQEMBD-NZQKXSOJSA-N	376.408	4.668	0	1	GJAF	
CC[C@@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602789	YUXSIHULEJYBNY-REWPJTCUSA-N	376.408	4.668	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)c(F)c(F)c2F)N1	587714483	AAHQDZFKPSGEAX-ADNUTGFCSA-N	392.165	4.768	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cc(F)ccc3C2)N1	587730564	JKPYCUZHNNJUCM-NSPYISDASA-N	378.260	4.646	0	1	GJAF	
CCN(CC)c1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)o1	587739881	HMTMMVLEMVZSSY-ADLMAVQZSA-N	381.289	4.651	0	1	GJAF	
Cc1nn(C2CCCC2)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587764501	QQBHDESWQOLXHV-NSPYISDASA-N	392.316	4.832	0	1	GJAF	
COc1cc(/C=C/[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587805644	GVCOGODBZAFLEN-QGNWLKBCSA-N	392.268	4.591	0	1	GJAF	
CCc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587807316	MTDJTRGYCGSOCZ-WYRIXSBYSA-N	378.285	4.783	0	1	GJAF	
Cc1cc(C)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1CO	587824991	FEBZHCSPNFIZIH-FKIZINRSSA-N	392.312	4.629	0	1	GJAF	
CCC[C@]1(c2ccc(O)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587833342	MWPVZBPKBNLOLB-CWTRNNRKSA-N	378.285	4.872	0	1	GJAF	
CC[C@]1(c2cc(Cl)ccc2OC)c2cc(OC)c(OC)cc2C[C@@H](C)N1C	962628863	QNWBOTIAIQIFJL-JLCFBVMHSA-N	389.923	4.896	0	1	GJAF	
CCC(=O)Oc1ccc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cc1	962694997	CPZBYIYRAUDCCQ-KSFYIVLOSA-N	385.504	4.594	0	1	GJAF	
CCN(C)C(=O)Oc1cccc([C@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)c1	963107623	SAVHIBWVAUDDDI-FDDCHVKYSA-N	382.479	4.560	0	1	GJAF	
C=CC(=O)Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC	1857534845	FRCIXKRNJOZCOB-UHFFFAOYSA-N	387.798	4.656	0	1	GJAF	
O=C(Nc1cccnc1SC[C@@H]1CCCN2CCCC[C@@H]12)c1cccs1	2356629237	WGYVHWWKCSTLPT-RDJZCZTQSA-N	387.574	4.752	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4oc(C(C)C)cc4c3O[C@H]1CO2	8681346	DJDRQIXLFYUYAA-SFTDATJTSA-N	394.423	4.693	0	1	GJAF	biogenic
CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(C)C[C@H]2C)cc1	13862295	JWKRKSZDOLYLPR-AUSIDOKSSA-N	379.548	4.647	0	1	GJAF	
CC[C@H](C)N1C(=O)CS[C@H]1c1cnccc1-c1ccc(Br)cc1	28819535	GBHZHCQFJBOUSB-SGTLLEGYSA-N	391.334	4.884	0	1	GJAF	
CC1CCN(C(=O)c2cccc(COc3c(Cl)cccc3Cl)n2)CC1	29050565	MSXOVFSZHBOQNC-UHFFFAOYSA-N	379.287	4.840	0	1	GJAF	
O=C(NC1CC1)c1cccc(-c2cc3c(cc2Cl)C2(CCCC2)C(=O)N3)c1	72110024	CZHLVNCKGYSUHK-UHFFFAOYSA-N	380.875	4.663	0	1	GJAF	
O=C(Nc1nc2ccccc2s1)Nc1cccc2c1[C@@H]1CCCCN1C2=O	95579277	KLINOTAGIDPFDA-HNNXBMFYSA-N	378.457	4.621	0	1	GJAF	
Cc1cc(N2C(=O)CS[C@H]2c2c(F)cccc2F)nc(C)c1Br	169351042	KEZLIWGKUPJLMG-INIZCTEOSA-N	399.260	4.518	0	1	GJAF	
O=Nc1c([C@@H]2C(=O)Nc3ccc(OC(F)(F)F)cc32)[nH]c2ccc(F)cc12	169723373	DMKBKAZVQRUOSI-CYBMUJFWSA-N	379.269	4.688	0	1	GJAF	
CC(C)c1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)c(F)c1	205147931	NXLIAJSDZZVZGW-KBXCAEBGSA-N	386.471	4.893	0	1	GJAF	
Cn1cc(-c2cc(C#N)nc3cc(Cc4ccnc(C(F)(F)F)c4)ccc23)cn1	221610924	WTXOPBNFGJRVPA-UHFFFAOYSA-N	393.372	4.512	0	1	GJAF	
CC(=O)Nc1cccc2c1-c1nc3ccc(O)c4c3c(c1C2)-c1ccccc1C4=O	586986665	DXWCFPMHHDDBGY-UHFFFAOYSA-N	392.414	4.681	0	1	GJAF	
Cc1nn(-c2cccc(-c3nc4cc5c(cc4[nH]3)OCCCO5)c2)c(C)c1Cl	587064393	AQOOYPIBULDIKJ-UHFFFAOYSA-N	394.862	4.847	0	1	GJAF	
Fc1ccc2nc(-c3ncoc3CCC(F)(F)F)[nH]c2c1Br	587093103	VCJYMQHUQRTRCH-UHFFFAOYSA-N	378.123	4.614	0	1	GJAF	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2cc(Br)ccc2[nH]1	587147438	NBHQVSFMDFRJSC-UHFFFAOYSA-N	389.203	4.671	0	1	GJAF	
O=C(/C=C/c1nc2ccc(OCc3ccccc3)cc2[nH]1)Nc1ccc(F)cc1	587166799	JJSWBWVAGBKWBG-OUKQBFOZSA-N	387.414	4.933	0	1	GJAF	
COc1ncc(F)cc1-c1nc2c(C(F)(F)F)cc(Br)cc2[nH]1	587176357	PXBMPKXXLWJIOY-UHFFFAOYSA-N	390.134	4.554	0	1	GJAF	
CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2cc(F)c(F)c(F)c2[nH]1	587192218	SDICCWAJFJEKMA-QGZVFWFLSA-N	391.393	4.937	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccc(Br)s1)(C1CC1)[C@@H](C2)C3=O	587453220	WFYGEDHMUORVMO-SGTLLEGYSA-N	391.286	4.572	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1ccc(Cl)cn1)CC2=O	587461472	KHLYJTOMTFIVIF-LJQANCHMSA-N	382.847	4.890	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(F)cc1Br)CC2=O	587465182	AUEMIUUPPGFPRY-KRWDZBQOSA-N	379.225	4.953	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(OC)c1OCC(F)F)CC2=O	587468587	YGPCARWXLPSDTO-GOSISDBHSA-N	392.398	4.704	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](CCCCCCCCC(=O)OC)CC2=O	587483135	VKEDSXAMNYLYMG-MRXNPFEDSA-N	376.493	4.972	0	1	GJAF	
O=C(O)CC[C@]1(c2ccc(F)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587507729	SAFJBJXCKSSMAR-JOCHJYFZSA-N	386.394	4.569	0	1	GJAF	
O=C1c2ccccc2[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccc(O)cc21	587529363	AMGDPNPSIIQSDW-AREMUKBSSA-N	396.442	4.724	0	1	GJAF	
C[C@@]1(CCc2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587571338	NAZVEOFBNBFEIM-REWPJTCUSA-N	378.399	4.884	0	1	GJAF	
COc1cccc2c1CCC[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587810516	SUAHJVYEMXAONY-ODXCJYRJSA-N	390.296	4.711	0	1	GJAF	
CCc1ccc2c(c1)[C@]1(CCO2)N[C@H](C)Cc2ccc(F)c(Br)c21	587833648	GZHDHBXMPPIHJV-ODXCJYRJSA-N	390.296	4.711	0	1	GJAF	
COc1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1S	587842439	DVYZLIGTXABQPS-MLCYQJTMSA-N	396.325	4.683	0	1	GJAF	
COc1ccc([C@H](O)[C@H](C)c2nc3cc(Cl)cc(Br)c3[nH]2)cc1	587934049	AJJOIAREMOVHGC-XXFAHNHDSA-N	395.684	4.825	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@@]1(C)[C@H](O)c1cccc(Cl)c1	962378561	YSJNHXZJLRSHLG-RTWAWAEBSA-N	386.948	4.747	0	1	GJAF	
Cc1ccnc2c1CCN[C@]21C=C(Nc2ccccc2N)C[C@H](c2ccccc2)C1	963073565	VOJHHNVGWXMUKM-RXFWQSSRSA-N	396.538	4.887	0	1	GJAF	
CCC[C@@H](C)COc1ccc([C@H](CO)NC(=O)CCCc2ccccc2)cc1	1772589810	AMNGROWXMQOIIG-XXBNENTESA-N	383.532	4.674	0	1	GJAF	
CCC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OCC4CC4)ccc3C2)cc1	1772631281	XZDWBMHTHRIPII-SFHVURJKSA-N	392.543	4.621	0	1	GJAF	
Nc1c([S@@](=O)Cc2ccc(Cl)cc2)sc2nc3c(cc12)CCCC3	5660102	VTENXAHXDWREEV-XMMPIXPASA-N	376.934	4.719	0	1	GJAF	
CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4cccnc4)c3c2C)cc1	28569439	WKHIHCVZFOQUBT-UHFFFAOYSA-N	387.487	4.752	0	1	GJAF	
O=C1C[C@H](O)C[C@H](/C=C/c2c(Cl)cc(OCc3ccccc3)cc2Cl)O1	29409240	DXBBUPDMVFEJNJ-CNBITHIKSA-N	393.266	4.652	0	1	GJAF	
CC(C)NC(=O)c1ccc(OC2CCN(CC3CCCCC3)CC2)c(Cl)c1	45319668	OZEDVIZDULTJGU-UHFFFAOYSA-N	392.971	4.902	0	1	GJAF	
O=C(O[C@@H](Cn1ccnc1)c1ccc(F)cc1)c1cccc(C(F)(F)F)c1	73198567	FQDXUJLXGMFAIY-KRWDZBQOSA-N	378.325	4.639	0	1	GJAF	
Cc1cccc(-c2nc(NCc3ccccc3)ncc2C(=O)N2CCCCC2)c1	82216848	XDWPPAJRERGXGG-UHFFFAOYSA-N	386.499	4.690	0	1	GJAF	
COc1cc2c(cc1OC)-c1c(-c3cccc(Br)c3)ncn1CC2	84616590	IBCQPBVZDUYUML-UHFFFAOYSA-N	385.261	4.553	0	1	GJAF	
NC[C@]1(c2cccc(Cl)c2)CC[C@@H](n2nc(-c3ccccc3)ccc2=O)CC1	146290289	QQGMAXHFOQLCOJ-JKIUYZKVSA-N	393.918	4.576	0	1	GJAF	
Oc1cc(SCCc2nc3ccccc3[nH]2)c(O)n1-c1ccc(Cl)cc1	169691710	CPSJGIQYOCXGMH-UHFFFAOYSA-N	385.876	4.753	0	1	GJAF	
COc1cc2cc(-c3cccnc3)n(Cc3cccc(C(=O)O)n3)c2cc1Cl	169701332	MZBDRQVEULUYPF-UHFFFAOYSA-N	393.830	4.507	0	1	GJAF	
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(O[C@H]4CCCC[C@@H]4O)cc3)cc12	216013830	ZAGKXHUMSBMULG-PMACEKPBSA-N	385.847	4.869	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=NC(C)(C)CO5)CC[C@H]4[C@@H]3CC[C@H]12	299820324	KYTWLZPAXXXAGY-NOBFDZGFSA-N	386.580	4.673	0	1	GJAF	
CC(C)Oc1cc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2cc1Br	586896247	MQYKQVUFWJABKK-UHFFFAOYSA-N	387.277	4.898	0	1	GJAF	
CCN1C(=O)C[C@@H](c2nc3cc(F)c(F)c(F)c3[nH]2)[C@@H]1c1ccccc1Cl	587062503	WPVYBYGBJYUMCQ-MGNBDDOMSA-N	393.796	4.711	0	1	GJAF	
Clc1ccc(-c2nnc(CCc3nc4cc(Cl)nc(Cl)c4[nH]3)o2)cc1	587076742	OOEOKVAYMNJZRF-UHFFFAOYSA-N	394.649	4.753	0	1	GJAF	
CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccccc3[nH]2)c1C	587165870	NTKBKNIPEFRVQZ-UHFFFAOYSA-N	391.446	4.898	0	1	GJAF	
Fc1cncc(Cl)c1Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	587175936	KFSWVPGCGZMNGX-UHFFFAOYSA-N	380.128	4.893	0	1	GJAF	
Cc1cccc(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1	587339519	QQFMMDCAZHYADP-GGAORHGYSA-N	377.415	4.595	0	1	GJAF	
CC[C@@]1(c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587353951	OIELSLUDSGLWGV-GGAORHGYSA-N	378.399	4.901	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCC23CCOCC3)[C@H]1c1ccc(F)cc1	587361443	YTNZWRYAKOFNSS-NZQKXSOJSA-N	382.431	4.610	0	1	GJAF	
CNc1ccc(C2(c3ccc(NC)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587388257	ZECZEEOOVITFAP-UHFFFAOYSA-N	387.483	4.570	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CC)(c1ccc3c(c1)cc(O)n3C)CC2=O	587474722	HDYYEGCMPIADBJ-HSZRJFAPSA-N	379.456	4.813	0	1	GJAF	
O=C1C[C@@H](c2cccc(NC(=O)C(F)(F)F)c2)Oc2c1ccc1c2CCCC1	587501340	RUGIMBBBEGEWCL-SFHVURJKSA-N	389.373	4.773	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)cc(F)c1O	587553933	BZADBNITZFVHLO-OXJNMPFZSA-N	386.762	4.593	0	1	GJAF	
COc1c(C)cccc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587598117	AQXQLCMCQIBKSI-AUSIDOKSSA-N	376.408	4.586	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)c3cccnc23)N1	587737369	FAXILUVUFDLSNA-DGIBIBHMSA-N	389.243	4.899	0	1	GJAF	
CCN(CC)S(=O)(=O)c1ccc2nc(/C=C(/C)C3CCCCC3)[nH]c2c1	587967417	JQXYXSMMSARQGH-SQFISAMPSA-N	375.538	4.577	0	1	GJAF	
O=C(NCCCCc1ccccc1)n1c(=O)oc2c(-c3ccccc3)cccc21	653811132	UAGLATGVJCLIQU-UHFFFAOYSA-N	386.451	4.842	0	1	GJAF	
Oc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962632382	FQRFSEHWEFXQAU-CPJSRVTESA-N	395.506	4.710	0	1	GJAF	
C[C@@H](NC(=O)c1cc2c(Cl)c(Cl)ccc2n1C)c1ccc(C(=O)O)cc1	1857569144	BZIQDVFYVOCRAA-SNVBAGLBSA-N	391.254	4.674	0	1	GJAF	
Cc1cccc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccncc3)c2)c1C	4659876	OERHYTNYDDDIRK-UHFFFAOYSA-N	379.847	4.856	0	3	GJAF	
CCOc1ccccc1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2Cc1ccc(C)cc1	4888011	JGAWFJYBDNGPCX-FRIKZZABSA-N	392.543	4.709	0	3	GJAF	
CC(=O)[C@H]1[C@H](c2cccc(C(F)(F)F)c2)NC(=O)N(Cc2ccccc2)[C@@H]1C	13816435	AHCWZEKNBFRKFE-VMDGZTHMSA-N	390.405	4.566	0	3	GJAF	
CCOc1cc(OC)c(C(=O)Nc2cccc3c2CCN(C)[C@@H]3C)cc1Cl	2004915	AMTIQANOOBNZPV-CYBMUJFWSA-N	388.895	4.549	0	1	GJAF	
CCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1	13833585	OMZZLVARBWAOMW-UHFFFAOYSA-N	390.483	4.905	0	1	GJAF	
CC1=C[C@@H]2Oc3c(C=O)c(O)c(C(=O)CC(C)C)c(O)c3C[C@]2(C(C)C)CC1	15209990	QNRDYJXKJDDFMZ-MBSDFSHPSA-N	386.488	4.825	0	1	GJAF	biogenic
O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccnn1CCc1ccncc1	28822051	UJTNKVJVBJAUGP-UHFFFAOYSA-N	384.439	4.565	0	1	GJAF	
CC[C@H](COC)n1cc2c3c(nc(C)cc31)N(c1ccc(OC)cc1C)CC2	28958680	AYUHBCWRUFPOHT-GOSISDBHSA-N	379.504	4.953	0	1	GJAF	
CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1cnc2ccc(OCCC(C)C)cc2c1	30690979	ZWAYLXZMQKBVSS-ZERDBPEESA-N	382.548	4.814	0	1	GJAF	in-man
c1ccc2c(c1)[nH]c1c[n+](CCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12	49068439	UXACSAKKMWLIIJ-UHFFFAOYSA-P	378.479	4.621	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@]1(C)C[C@@H]3[C@H](C[C@@H]1C2)C3(C)C	72110420	YDMCFIIVNFJBDN-XGIRSQJWSA-N	386.488	4.515	0	1	GJAF	
c1ccc(CNc2nc(NCc3ccc4ccccc4c3)nc3[nH]cnc23)cc1	87722018	OQYNVNLBIOFIJP-UHFFFAOYSA-N	380.455	4.730	0	1	GJAF	
O=C(O)[C@]1(F)CCCN([C@@H]2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1	140740624	UOSUQZZICNGJPM-ZODMCCGTSA-N	393.502	4.513	0	1	GJAF	
Cc1cccc(N2CCC(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)n1	169302737	GJCZABHYBKMHNJ-UHFFFAOYSA-N	383.923	4.703	0	1	GJAF	
CC(C)(O)C1CCC(C(=O)N2CC[C@]3(C)c4ccccc4C[C@@H]2C3(C)C)CC1	218969806	UXWVDUITGLUJSF-QXHKHAMMSA-N	383.576	4.705	0	1	GJAF	
CCS(=O)(=O)c1ccccc1-c1nc2ccc(Oc3ccccc3)cc2[nH]1	586922422	MNNCWYCDFSNNSW-UHFFFAOYSA-N	378.453	4.816	0	1	GJAF	
COc1cc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc(Cl)c1OCC(C)C	587046453	VDMAOVVBZJOBII-UHFFFAOYSA-N	399.878	4.811	0	1	GJAF	
FC(F)(F)CSc1cc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)ccn1	587092674	YPYHZDFYFYYWDQ-UHFFFAOYSA-N	378.301	4.693	0	1	GJAF	
CC(C)(C)c1ccc2nc(-c3cncc(I)c3)[nH]c2c1	587184118	FBOKJZUJARTYHG-UHFFFAOYSA-N	377.229	4.527	0	1	GJAF	
COc1cc2c3c(c1)O[C@](CC1CC1)(c1ccc(Br)cc1)[C@@H](C2)C3=O	587416815	FZESAJODWMGYGD-LAUBAEHRSA-N	399.284	4.901	0	1	GJAF	
CC[C@]1(c2ccc(F)cc2C(F)(F)F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587418083	AARGTTKJOREHEC-DNVCBOLYSA-N	380.337	4.906	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CCCc4c1[nH]c1ccc(Cl)cc41)[C@@H](C2)C3=O	587419136	CPLSTPPCFVWNDD-KSFYIVLOSA-N	379.843	4.809	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(CN(C)C)ccc1OCC)CC2=O	587468881	KROHNMZSPIDWSA-JOCHJYFZSA-N	383.488	4.512	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC)c(COC(C)=O)c1)CC2=O	587482661	UXTPQHSXFTXVJH-JOCHJYFZSA-N	398.455	4.513	0	1	GJAF	
CC[C@]1(CC(=O)Oc2cccc(OC)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587528081	ZDAPPMSRAUGJAH-XMMPIXPASA-N	394.467	4.684	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(N2CCCC2)c1	587592669	IJTKFTWOERXUDW-URXFXBBRSA-N	387.435	4.695	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OC(F)F)cc2)N1	587722500	ZEVZJGWBHADZNP-JDNHERCYSA-N	386.211	4.813	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)cc3cccnc23)N1	587737443	ZWGBHPYBLMJAOI-DGIBIBHMSA-N	389.243	4.899	0	1	GJAF	
CCn1nc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21	587762927	HEIGEBBVOCSTBL-WYRIXSBYSA-N	388.284	4.581	0	1	GJAF	
COc1c(C)cc(C)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587808915	RIZBHNAQOQVQIL-KZULUSFZSA-N	378.285	4.837	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3scnc3c2)N1	587858759	UDSYPJRGRAYBBA-HUTHGQBESA-N	377.282	4.822	0	1	GJAF	
Fc1ccc([C@@]2([C@@H]3CCCNC3)c3ccsc3CCN2Cc2ccco2)cc1	962708530	IYCOOSHNONEENE-WZONZLPQSA-N	396.531	4.782	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@H](C1(Br)CCCCC1)NCC3	963058505	PKJQTMFNMCPHDO-SFHVURJKSA-N	375.310	4.528	0	1	GJAF	
CCC[C@]1(c2ncco2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963816923	IFSBVYPGRVTBEU-DEOSSOPVSA-N	387.483	4.924	0	1	GJAF	
COc1ccc([C@H]2CC(=O)c3c(OC)c(Cl)c(OC)c(Cl)c3O2)cc1	2356284244	TWDDLXSXMWFAMM-GFCCVEGCSA-N	383.227	4.726	0	1	GJAF	
CC(=O)CCCCCCCCCC[C@@H]1CC[C@H](OC(C)=O)[C@H](C)N1C(C)=O	2356437818	JAYRNCQYYDADOS-BWAGFHJFSA-N	381.557	4.808	0	1	GJAF	
O=C(CCCN1CCC([C@@H](O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	13558989	DLIITBUFJWYNOW-QFIPXVFZSA-N	389.898	4.888	0	1	GJAF	
c1ccc(-c2nnc3c4c(c(COc5ccccn5)nn23)C2CCC4CC2)cc1	13610320	YVIVUMAFAKNWHC-UHFFFAOYSA-N	383.455	4.520	0	1	GJAF	
O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc4ccccc4c3)C2=O)cc1	28825583	AWODTHFLZJZNRS-UNOMPAQXSA-N	389.432	4.775	0	1	GJAF	
C[C@@H](Cc1ccccc1)OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1	49034986	NWYUGUJYXZTTSN-NBGIEHNGSA-N	391.555	4.759	0	1	GJAF	
CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2ccc(F)cc2)C1	82214954	SLQQOTCUGMDTKX-IRXDYDNUSA-N	396.510	4.534	0	1	GJAF	
CC(C)CC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1	84757233	MOFSYUGAGGTVIT-UHFFFAOYSA-N	375.266	4.686	0	1	GJAF	
COC(=O)[C@@H]1[C@@H](c2ccc(CCCc3ccccc3)cc2)C[C@H]2CC[C@H]1N2C	100921474	SVXULVSCQFVWRW-MOUTVQLLSA-N	377.528	4.601	0	1	GJAF	
C[C@]12CC[C@@H]3c4ccc(C(F)(F)S(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC/C2=C\O	100982744	MHLVWQLWYMAFEO-DRNZFCDSSA-N	398.471	4.922	0	1	GJAF	
COC(=O)Cn1nnc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1	103210301	VPJFVFQGNDZMEN-UHFFFAOYSA-N	396.661	4.745	0	1	GJAF	
CC1(C)CC(NC(=O)c2ccc(C3(c4ccccc4)CC3)cc2)CC(C)(C)N1	146028817	QVGVTACNADSMSH-UHFFFAOYSA-N	376.544	4.806	0	1	GJAF	
CCCCC(C)(C)[C@H](O)/C=C/[C@@H]1CCC(=O)[C@@H]1CCCCSCC(=O)O	169337985	RTYXXDDLLKQFGE-LOHFNRFFSA-N	384.582	4.703	0	1	GJAF	
O=C1C[C@@H](Cc2nc3ccc(Cl)cc3[nH]2)c2c(Br)cccc2O1	587004390	UJURWPUGPBGRGO-SECBINFHSA-N	391.652	4.614	0	1	GJAF	
Clc1cc(Br)c2[nH]c(-c3csc([C@@H]4CCCO4)n3)nc2c1	587017102	ROYBHMQWWOYOJQ-NSHDSACASA-N	384.686	4.954	0	1	GJAF	
COC(=O)c1ccnc2nc(-c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c12	587071517	NVKCFVGPUGATNU-UHFFFAOYSA-N	393.830	4.644	0	1	GJAF	
COc1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1CO	587098490	SVDWACTYTGXCAG-UHFFFAOYSA-N	381.431	4.923	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(C3(Nc4ccc(C)cc4)CCCC3)[nH]c2c1	587237834	ZETPPQWVFFGKAC-UHFFFAOYSA-N	377.488	4.858	0	1	GJAF	
CC[C@]1(c2ccc(F)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335622	OJEGZFLXUOFYQE-IFMALSPDSA-N	381.378	4.730	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cnc(Nc3ccc(F)cc3)s1)O2	587383464	CDVBTXAOXBJFAP-FQEVSTJZSA-N	383.448	4.797	0	1	GJAF	
COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1CN1CCCC1	587512863	GAOGYUXJYNJODX-XMMPIXPASA-N	391.511	4.876	0	1	GJAF	
COc1c(Cl)cccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587694672	PYAUVGLECVGTGM-XXFAHNHDSA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Cl)ccc2N)N1	587698914	QPXVCXSTVPYODY-XYZCENFISA-N	383.692	4.622	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc3ccc(Cl)cn23)N1	587701016	AAGBCNRFNIVEMM-XLFHBGCDSA-N	394.675	4.513	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccnc2C(F)(F)F)N1	587715357	BRNGCYGFZLDQME-RMLUDKJBSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)c(O)c(Cl)c2)N1	587722131	QZMLXUQRUBDQLP-ZIDLFYJRSA-N	388.639	4.710	0	1	GJAF	
COc1ccc(C=O)c(-c2nc3cc(OCc4ccccc4)ccc3[nH]2)c1OC	587785670	DVUJPRRCRCZCHG-UHFFFAOYSA-N	388.423	4.639	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(-c3ccccc3)on2)N1	587795433	OPZNYKVTLXVMLG-NSPYISDASA-N	387.252	4.867	0	1	GJAF	
CC[C@@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587806305	HNWALFWKHARBNO-BUXKBTBVSA-N	378.285	4.785	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C2CC2)(C(C)(C)C)N1	587814415	HQUKNWNUBAPNLI-JEOXALJRSA-N	382.317	4.733	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C2CC2)(C(C)(C)C)N1	587814416	HQUKNWNUBAPNLI-NSPYISDASA-N	382.317	4.733	0	1	GJAF	
Cc1cc(C)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C(=O)O	587826710	LLJAFLZLNFGSMS-ADLMAVQZSA-N	392.268	4.527	0	1	GJAF	
COc1cccc2cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)oc12	587831614	IDCKNOSEGSDCMA-YPMLDQLKSA-N	390.252	4.967	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](c1ccccc1C)(C(F)(F)F)N(C)[C@@H](C)C2	962620310	FWWPWCNGTICRLE-XOBRGWDASA-N	379.422	4.695	0	1	GJAF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H]([C@H]2CCC[C@H](C(F)(F)F)C2)N1	962969313	QFFLCSDQPILBMN-ABIRPQGYSA-N	397.771	4.627	0	1	GJAF	
CCOC(=O)C[C@@]1(c2ccc(Cl)cc2)NCCc2c(Cl)cc(Cl)cc21	963111781	SDZUZJFSVZPXMG-IBGZPJMESA-N	398.717	4.989	0	1	GJAF	
CCOC(=O)[C@@H](C)N[P@@](=O)(COC)Oc1c(C(C)C)cccc1C(C)C	1772638633	VBZDDQROOJHQGF-PVPMGCCUSA-N	385.441	4.650	0	1	GJAF	
Cn1cc([C@H]2CC(c3ccccc3)=NN2C(=O)c2ccncc2)c2ccccc21	1857773161	ZURHENPDLNCGOO-HSZRJFAPSA-N	380.451	4.565	0	1	GJAF	
CC(=O)Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1	606711	OEDAMXCGASJANJ-UHFFFAOYSA-N	377.488	4.631	0	1	GJAF	
CCOC(=O)c1cccc(NC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c1	6940805	LHZNHBUJWIOLNV-UHFFFAOYSA-N	389.455	4.666	0	1	GJAF	
COc1cccc(CN2CCC(CCC(=O)c3ccc4c(c3)CCN4)CC2)c1	13737838	OQUGQBUZOCXPCA-UHFFFAOYSA-N	378.516	4.538	0	1	GJAF	
CCCC[C@@H](O)C1=CC[C@@]23CCN(CC4CC4)[C@@H](Cc4ccc(OC)cc42)[C@H]3C1	27720015	SUMQXEVYTGKYAA-XDZVQPMWSA-N	395.587	4.861	0	1	GJAF	
Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(F)ccc3o2)cc1	29049622	TYPBOJCQOOADKO-UHFFFAOYSA-N	376.387	4.960	0	1	GJAF	
O=C(Nc1ccc(Cl)c(C(=O)Nc2cccnc2)c1)c1cccc(Cl)c1	38238818	YMGSLKNERWLDNK-UHFFFAOYSA-N	386.238	4.893	0	1	GJAF	
CCSC(=S)SCC(=O)c1cccc(C(=O)Nc2ccccc2)c1	40934337	FVGKVEPCTCPZRZ-UHFFFAOYSA-N	375.540	4.893	0	1	GJAF	
CCCCc1ccc(-c2ccc(C3=C(Br)C(=O)O[C@@H]3O)cc2)cc1	40950413	YRUVTTYCDVBUEN-IBGZPJMESA-N	387.273	4.677	0	1	GJAF	
COc1cc(-c2ccc(C(=O)O)c(OCc3ccccc3)c2)cc(OC)c1OC	64574024	SGHPRHAGMAQHNV-UHFFFAOYSA-N	394.423	4.657	0	1	GJAF	
O=C(NC1CCCCCC1)c1cc2ccccc2n(Cc2ccc(F)cc2)c1=O	84635520	FSWLXRJYHBRXTL-UHFFFAOYSA-N	392.474	4.642	0	1	GJAF	
O=C(NCc1ccc(F)cc1)c1cn(Cc2ccc(F)cc2)c2ccccc12	87721840	XEGMUBYAPZPFEB-UHFFFAOYSA-N	376.406	4.898	0	1	GJAF	
O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ccccc3)cc12	96928978	GHEYOGVISLXBDC-UHFFFAOYSA-N	382.341	4.654	0	1	GJAF	
COc1ccc(-c2csc(N)c2C(=O)OCc2ccc(F)cc2)cc1OC	96929337	SVTMIIFGEWMSEI-UHFFFAOYSA-N	387.432	4.511	0	1	GJAF	
O=c1[nH]c2cc(-c3ccccc3)nc-2nn1-c1c(Cl)cc(Cl)cc1Cl	102921913	JIESJECUUGJHPR-UHFFFAOYSA-N	391.645	4.688	0	1	GJAF	
Oc1c(F)ccc(Nc2ncnc3ccc(-c4ccc5[nH]ncc5c4)cc23)c1F	143157677	XEVJFJCQCIMXTL-UHFFFAOYSA-N	389.365	4.901	0	1	GJAF	
N#Cc1cccc2c1CN(C(=O)Nc1ccc(NC(=O)CC3CCCC3)cc1)C2	167170332	VVBVNKYTYJLUKT-UHFFFAOYSA-N	388.471	4.625	0	1	GJAF	
CC(C)Oc1ccc(Nc2nccc(=O)n2Cc2ccc(Cl)cc2)cc1F	204096173	IQWOBBGEEOCATH-UHFFFAOYSA-N	387.842	4.615	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc([C@@H]4CCCC(=O)CC4)[nH]c3c2)cc1	586883947	FBFFZOIEMDZKJA-CQSZACIVSA-N	378.428	4.759	0	1	GJAF	
Cc1cc2c(Br)ccc(-c3nc4ccc([C@H](N)N=O)cc4[nH]3)c2o1	587003831	MZXPZOMEDOWHRL-MRXNPFEDSA-N	385.221	4.771	0	1	GJAF	
CSc1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1	587003985	ZBYYVQLIAYPJDD-UHFFFAOYSA-N	387.306	4.640	0	1	GJAF	
C[C@H](c1nc2ccc(OCCN(C)C)cc2[nH]1)c1ccccc1C(F)(F)F	587096414	ASPUASULMGMYAC-ZDUSSCGKSA-N	377.410	4.674	0	1	GJAF	
O=C(Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)Nc1ccc(Cl)cn1	587103024	AEQKGAANOGRQEE-UHFFFAOYSA-N	399.837	4.676	0	1	GJAF	
CCOC(=O)C(F)(F)[C@@H]1CCc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587103520	IUXQGTISWKRMCF-OAHLLOKOSA-N	393.389	4.674	0	1	GJAF	
CCc1ccccc1NC(=O)c1nc2c(Cl)cc(Br)cc2[nH]1	587241290	SKAZYNYEXUPJAB-UHFFFAOYSA-N	378.657	4.794	0	1	GJAF	
Nc1ccc2c(c1)[C@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335864	MTGNQNYFAVIGGW-UPVQGACJSA-N	389.426	4.704	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCNc3ccccc32)[C@@H]1c1ccc(F)cc1	587343939	AEMCYTSOMWOHJN-GGAORHGYSA-N	375.399	4.601	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](CCCc1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O	587422064	NJIYCNSLPPZNLJ-SJORKVTESA-N	376.374	4.853	0	1	GJAF	
CCOC(=O)C[C@@]1(c2ccccc2C)CC(=O)c2ccc3c(c2O1)CCCC3	587523530	JUKXVRMPODHRHO-XMMPIXPASA-N	378.468	4.688	0	1	GJAF	
Cc1cc(C)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1	587586876	KWXTTZBHJJSRFQ-REWPJTCUSA-N	375.424	4.589	0	1	GJAF	
CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC	587596856	PMVJWHDPSZYWDD-REWPJTCUSA-N	392.407	4.502	0	1	GJAF	
CSc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587614659	UDUKZGIQBVABQC-KNQAVFIVSA-N	378.449	4.991	0	1	GJAF	
CCOC(=O)c1c(-c2cccc(C(F)(F)F)c2)[nH]c2c(C(=O)O)cccc12	587637040	AQZKJKBXEJOLJP-UHFFFAOYSA-N	377.318	4.729	0	1	GJAF	
CSc1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1	587662115	UTPFMLJNRHBXPB-UHFFFAOYSA-N	390.439	4.613	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(O)c(Cl)c2)N1	587693266	JBPDVTRLSPQXSV-XLFHBGCDSA-N	384.676	4.745	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Cl)ccc2N)N1	587693845	FTKNRCBXBDMQIJ-XYZCENFISA-N	383.692	4.622	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F	587725102	NKDVHLQMUPXFGR-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587758616	QZEMEKMRFSSHDT-WYRIXSBYSA-N	394.332	4.780	0	1	GJAF	
COc1ccc(C[C@H](C)c2nc3ccc(Br)c(C)c3[nH]2)cc1OC	587925558	FCZDLUODZPECIH-NSHDSACASA-N	389.293	4.997	0	1	GJAF	
COc1ccc(C2(c3nc4cc(Br)ncc4[nH]3)CC3(CCC3)C2)cc1	587938505	WQVKDWHFADPBTL-UHFFFAOYSA-N	398.304	4.979	0	1	GJAF	
CCCC(=O)N1c2ccccc2CC[C@H]1C(=O)Nc1ccccc1C(F)(F)F	653840689	ISHDJPUWBLLQOI-SFHVURJKSA-N	390.405	4.792	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cc(=O)c(OCc2ccccc2)co1	963242352	PICCEWGYJVPBDI-BVZFJXPGSA-N	389.495	4.965	0	1	GJAF	
O=C(C[C@H]1C(=O)N(CCc2ccccc2)C[C@@H]1c1ccccc1)Nc1ccccc1	61923313	MYKJKJVSUASPFI-DNQXCXABSA-N	398.506	4.500	0	3	GJAF	
CCN(CC)c1ncnc2sc(C(=O)Nc3cnc4ccccc4c3)c(C)c12	2925844	IMULPWXRXVOYTC-UHFFFAOYSA-N	391.500	4.646	0	1	GJAF	
CC(C)=CC[C@H](O)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1	13307378	FDTDKBQVKSHHIE-YEZCMDQSSA-N	393.527	4.701	0	1	GJAF	endogenous,in-man
CCCCC[C@H](OC(C)=O)C1=C[C@H]2c3c(ccc(O)c3C=O)C[C@@H]2C(C)(C)O1	13373577	GBTNSHISCVHNAH-KPFFTGBYSA-N	386.488	4.665	0	1	GJAF	biogenic
CCC[C@@H](Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1cccc(OC)c1	43121910	WEQWBYZBYZEDJH-GOSISDBHSA-N	379.460	4.820	0	1	GJAF	
Cc1ccc(CN2CCCC[C@H](NC(=O)c3cc4ccccc4s3)C2)cc1	45191733	YRUAOVIMBLMSBU-FQEVSTJZSA-N	378.541	4.994	0	1	GJAF	
O=C(CCc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccnc1	45351940	ZJEONUYLNRRHHO-VWLOTQADSA-N	381.479	4.670	0	1	GJAF	
NC(=O)c1ccc2c(c1)nc(NCc1ccc(Cl)cc1)n2CC1CCCCC1	49032646	RCOHQQVZJZHQLF-UHFFFAOYSA-N	396.922	4.981	0	1	GJAF	
C[C@H]1C[C@@H](c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21	64573371	NRRFDQQIPASXMH-OAGXWDRDSA-N	390.531	4.700	0	1	GJAF	
CCCCOc1ccc2oc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)cc2c1	66066531	NYVMRTLEZFJAEU-UHFFFAOYSA-N	397.446	4.934	0	1	GJAF	
CC(=O)Nc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1	71318806	JBJLFOBTINKHCK-XTQVGHSUSA-N	395.572	4.723	0	1	GJAF	
CC(C)CNC(=O)[C@@H]1CCCN1c1nc(-c2cccc3ccccc23)cs1	82191969	BMOIDFBVSNSRJN-FQEVSTJZSA-N	379.529	4.704	0	1	GJAF	
CCN(CC)c1ccc2c(c1)-c1cc(Cl)c3cccnc3c1NS2(=O)=O	141829880	OZEGHUDSJJXABE-UHFFFAOYSA-N	387.892	4.516	0	1	GJAF	
CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3ccc(F)c4occc34)CC2)CC1	168952833	SUATVGXCTNKNQW-IZAXUBKRSA-N	386.511	4.836	0	1	GJAF	
Cc1ccc(Cn2c(=N)n(C[C@@H](O)c3ccc(Cl)cc3)c3ccccc32)cc1	473090170	VKDITENVZVNPTC-JOCHJYFZSA-N	391.902	4.666	0	1	GJAF	
CCOC(=O)c1c(N)oc(C)c1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587104431	HIXOEZUALVWJAE-UHFFFAOYSA-N	398.418	4.774	0	1	GJAF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)c(F)c1	587144021	FAEIPVJALJBLBU-UHFFFAOYSA-N	390.370	4.771	0	1	GJAF	
C[C@@]1(c2ccc3nc[nH]c3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587347082	OEKKSHQBDJXWQT-GGAORHGYSA-N	388.398	4.682	0	1	GJAF	
COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CN1CCC(C)CC1	587396157	PXYDRHXNRMULTO-HSZRJFAPSA-N	394.515	4.524	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCC(NCc3ccccc3)CC1)CC2=O	587468291	DRTXNSGASMEIEZ-UHFFFAOYSA-N	379.500	4.781	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2cnccn2)cc1	587589412	VNMDAZJQFUYTLU-XUZZJYLKSA-N	396.402	4.552	0	1	GJAF	
COc1ccc([C@H](C)[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587602518	YFEVDBNKONRUGM-WIRXAFICSA-N	390.435	4.925	0	1	GJAF	
CC(C)c1cc(O)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587607874	IQLPZHKLCAGGMF-NZQKXSOJSA-N	376.408	4.924	0	1	GJAF	
C[C@H]1C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)ccc2O1	587731106	KGFJIKBPVMPWFF-RMDKCXRXSA-N	394.259	4.676	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3ncccc3c2)N1	587777413	HJZRSMUDTCTWPZ-YUNKPMOVSA-N	385.280	4.934	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc2c(s1)C[C@H](C)CC2	587872834	RQVVVVOZIATCFP-CYBMUJFWSA-N	384.476	4.963	0	1	GJAF	
Oc1cc(-c2ccccc2)c(O)n1CC1CCN(Cc2ccc(F)cc2)CC1	587945441	FBVLPVMHMINKAU-UHFFFAOYSA-N	380.463	4.618	0	1	GJAF	
Cc1ccc(-c2csc(-c3nnc(S)n3-c3ccc(F)cc3)c2N)cc1	957654228	UUYSMUAOHFQERS-UHFFFAOYSA-N	382.489	4.981	0	1	GJAF	
CCc1sc2ncnc(O[C@H](C)C(=O)O)c2c1-c1ccc2ccccc2c1	1857547205	LECUPUVLYQKJMC-GFCCVEGCSA-N	378.453	4.926	0	1	GJAF	
CCN(CC)CCCN=c1[nH]c(/C=C/c2ccc(F)c(F)c2)nc2ccccc12	1857563191	WDLSKBJCJQWXEB-ACCUITESSA-N	396.485	4.644	0	1	GJAF	
C[C@@](O)(CO)c1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1	1857603736	WBPNSDZRIWSJHP-JOCHJYFZSA-N	378.859	4.522	0	1	GJAF	
COc1ccc2c(c1)SCc1cnc(Nc3ccc(OC)c(OC)c3)nc1-2	1857767005	UGOJKTWDHBCEPF-UHFFFAOYSA-N	381.457	4.519	0	1	GJAF	
CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4C[C@@H]5CC[C@H]6CCC[C@@]67CC[C@@]5(C7)[C@@]3(C)[C@@](C)(C4)[C@@]12O	2356442577	IJGTUSSWCLJELM-SHTNABLKSA-N	398.587	4.754	0	1	GJAF	
CC(C)c1ccc(-c2onc(C(C)(C)C)c2C(=O)N[C@@H]2CCCC[C@H]2O)cc1	775508	MUECHZYKCPSLFM-QZTJIDSGSA-N	384.520	4.796	0	1	GJAF	
CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccccc2F)cc1	3814539	PNOCDIRAFZKNRA-UHFFFAOYSA-N	394.423	4.670	0	1	GJAF	
COc1ccc([C@H]2C[C@@H]2CN2CCN(c3ccc(Cl)cc3Cl)CC2)cc1	13814479	NMCWBWWFIBBNDM-VQIMIIECSA-N	391.342	4.928	0	1	GJAF	
Cc1noc2c(C)c(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc12	14977228	GYLMBHYEEPSETC-KRWDZBQOSA-N	395.455	4.797	0	1	GJAF	
Nc1nc(-c2ccc(CCCCN3CCN(c4ccccc4)CC3)cc2)cs1	27992410	AABXSESJRGKXGN-UHFFFAOYSA-N	392.572	4.537	0	1	GJAF	
COc1cc2c(cc1OC)CN(CC/C=C1\CCCc3c(OC)cccc31)CC2	29060426	QBMVDXXIQASRIE-QGMBQPNBSA-N	393.527	4.881	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1CC/C=C/CCC(=O)O	29462778	GAWVZNSZFMELTG-IMEDCATGSA-N	384.516	4.702	0	1	GJAF	
CN(CC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccccc1)CC(=O)O	29569928	BUORAFGZHUKCEF-HSZRJFAPSA-N	375.468	4.880	0	1	GJAF	
O=C1NC[C@@H](c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2	36222061	MMAYPVADBNWURJ-HJOGWXRNSA-N	388.555	4.709	0	1	GJAF	
Fc1ccc(-n2c(S)nnc2COc2ccc(-c3ccccc3)cc2)cc1	40394073	WNICFZVBULZRIS-UHFFFAOYSA-N	377.444	4.941	0	1	GJAF	
Cc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1	45284344	WTUFOMZOHTZGNS-UHFFFAOYSA-N	393.560	4.516	0	1	GJAF	
CC(=O)N[C@@H](C)CCc1ccc(Oc2ccc(OCc3ccccc3)nc2)cc1	66258437	AZMYOENOJLRPHJ-SFHVURJKSA-N	390.483	4.910	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](C(=O)c1ccc3c(c1)C=CC(C)(C)O3)CCO2	95577670	AJKQXHXSYGAERQ-MRXNPFEDSA-N	380.440	4.637	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1ccc(N(C)C)cc1	104056572	JLHHSDCBZGLSBP-MRXNPFEDSA-N	396.516	4.574	0	1	GJAF	
CNC(=O)Nc1cc(C(=O)O)cc(NCc2ccccc2)c1Oc1ccccc1	169343291	NSTQBXCGEQETAT-UHFFFAOYSA-N	391.427	4.541	0	1	GJAF	
CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1	586937098	PHCQOTDWJYGSOQ-SNVBAGLBSA-N	398.315	4.614	0	1	GJAF	
Cc1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1	586961644	SKASIRYXKZPEKQ-CZAAIQMYSA-N	395.528	4.566	0	1	GJAF	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cc(Cl)c(Cl)cc2[nH]1	586974041	UESGBVANYJOKJW-KRWDZBQOSA-N	394.327	4.980	0	1	GJAF	
Fc1cc(F)c2[nH]c(/C=C/c3cc4c(cc3Br)OCO4)nc2c1	586998210	HGHROYXDXKBVFY-OWOJBTEDSA-N	379.160	4.503	0	1	GJAF	
CCc1ccc(-c2nc(-c3nc4ccc(C(=O)N(C)C)cc4[nH]3)cs2)cc1	587015695	IAFHTEVFUYSQDW-UHFFFAOYSA-N	376.485	4.618	0	1	GJAF	
Clc1cc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2nc1Cl	587016954	FTUCIVFRABJKEQ-UHFFFAOYSA-N	389.267	4.990	0	1	GJAF	
Clc1c(Br)cnc2[nH]c([C@@H]3SCCc4sccc43)nc12	587036666	IZMHQEPYUWKFOD-LLVKDONJSA-N	386.727	4.814	0	1	GJAF	
Cc1c(Br)ccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12	587040254	GPWGOLNCDXCAGW-HOTGVXAUSA-N	388.334	4.580	0	1	GJAF	
Cc1ccc2c(ccc3nc(-c4c[nH]c(=N)nc4-c4ccccc4Cl)[nH]c32)n1	587060548	IJHBQAFQCCNUOM-UHFFFAOYSA-N	386.846	4.609	0	1	GJAF	
CC1(C)[C@H]2CC[C@@]1(C)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C2=O	587348762	FDONRSRJAVGNCP-DKMQYJSJSA-N	394.442	4.654	0	1	GJAF	
CC(C)(O)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587358556	WRPXWPAUUVIAKW-QPPBQGQZSA-N	392.426	4.557	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3ccc(O)cc3C2)[C@H]1c1ccc(F)cc1	587359372	YIZRIFYWHMZUHD-LADGPHEKSA-N	390.410	4.524	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(F)cc1Br)CC2=O	587465183	AUEMIUUPPGFPRY-QGZVFWFLSA-N	379.225	4.953	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(N(CC)CC)cc1OC)CC2=O	587468070	HFEDYWJEBBAWLU-JOCHJYFZSA-N	383.488	4.906	0	1	GJAF	
O=C1C[C@@]2(CCN(Cc3ccccc3)CC2(F)F)Oc2c1ccc1c2CCCC1	587509034	VZGUYLNRBQNKPS-HSZRJFAPSA-N	397.465	4.811	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1	587512307	CHGDYFUBIPBRDZ-UZLBHIALSA-N	385.504	4.546	0	1	GJAF	
CCOc1cc(F)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587566908	BUWOJBZSQKASDN-SIKLNZKXSA-N	380.371	4.633	0	1	GJAF	
COc1ccc2[nH]cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1	587587490	GSBXEKXLSTYBSX-NZQKXSOJSA-N	387.391	4.585	0	1	GJAF	
CC[C@@H](C)c1ccc2[nH]c(C(=O)OC)c(C(=O)c3c(C)nn(CC)c3C)c2c1	587642260	KRTPPFMKHKAKIN-GFCCVEGCSA-N	381.476	4.532	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C(=O)O)c2Cl)N1	587697651	STGXOAMJJXBXRD-BCTVWOGZSA-N	398.659	4.563	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C(F)(F)F)n2)N1	587711543	HMKMHXMZIYCABP-AYVTZFPOSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)c2ccc(F)cc2)N1	587730159	IWMSOQRZYZQRJT-WLRWDXFRSA-N	394.259	4.750	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ncccn3)cc2)N1	587776990	ZYDJCCZZXYDQTE-BUXKBTBVSA-N	398.279	4.669	0	1	GJAF	
COc1cccc2c1CC[C@]1(C2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587804566	BHEGLOHMWFERKL-FKIZINRSSA-N	390.296	4.515	0	1	GJAF	
COc1ccc(C)cc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587804868	CRSXCKFPJHLJNM-BLVKFPJESA-N	378.285	4.703	0	1	GJAF	
COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C	587811351	ZGFBGGKDEBRDDZ-BLVKFPJESA-N	378.285	4.703	0	1	GJAF	
COc1ccc(CCCc2nc3ccc(Br)c(C)c3[nH]2)c(OC)c1	587929222	SUANBEHYFAWDPI-UHFFFAOYSA-N	389.293	4.826	0	1	GJAF	
COc1cccc([C@@H](C)Cc2nc3cccc(I)c3[nH]2)c1	587929547	BRLLFOAVURNJGL-NSHDSACASA-N	392.240	4.522	0	1	GJAF	
COc1cc2c(cc1OC)C1(CCN(c3ccc(F)cc3C)CC1)N(C)[C@H](C)C2	962628327	OZMRECAXFCVUTQ-QGZVFWFLSA-N	398.522	4.523	0	1	GJAF	
Cc1cc(O)ccc1[C@@]1(C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962637725	PBTJSHSWSKLGTQ-NVQXNPDNSA-N	384.523	4.711	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@@]31CCCOc2ccc(C(C)C)cc21	963049086	UYTASLIJTVJORE-RUZDIDTESA-N	388.511	4.929	0	1	GJAF	
CC(C)(C)OC(=O)NCC1CCC2(CC1)c1c(F)cccc1C[C@H]1CCCN12	963094067	LCROCFNUSYKFRP-BISSLNBESA-N	388.527	4.756	0	1	GJAF	
Cc1cccc(NC(=O)Nc2ccc(-c3[nH]c4ccccc4c3C(N)=O)cc2)c1	1772585808	XIXOYVXGOMIGEP-UHFFFAOYSA-N	384.439	4.886	0	1	GJAF	
CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2cccc(C(F)(F)F)n2)ccn1	1857767011	WNFMSQWPTWVOOP-UHFFFAOYSA-N	397.360	4.664	0	1	GJAF	
Cc1ccccc1-c1c(-c2ccc(S(C)(=O)=O)cc2)oc2ccccc2c1=O	13487282	PDEBKAOXEBSYTH-UHFFFAOYSA-N	390.460	4.839	0	1	GJAF	
CCCC[C@@H](Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1)C(=O)OCC	13864249	NMRFIHVJGSKGIV-HXUWFJFHSA-N	396.439	4.666	0	1	GJAF	
COc1ccc(OC)c([C@@H]2Nc3ccccc3N=C3CC(C)(C)CC(=O)[C@@H]32)c1	18069402	HWPGJRDKGWHACS-YADHBBJMSA-N	378.472	4.948	0	1	GJAF	
CC(C)(Oc1ccc(NC(=O)Nc2cc(Cl)ccc2Cl)cc1)C(=O)O	26401647	CHTOCCPRFQQDCN-UHFFFAOYSA-N	383.231	4.879	0	1	GJAF	
CC(C)c1ccc(O[C@@](C)(COP(=O)(O)O)Cc2ccc(Cl)cc2)cc1	27526052	DBGLLUOODRDDHM-LJQANCHMSA-N	398.823	4.953	0	1	GJAF	
N[C@@H](C/C=C(\c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F)C(=O)O	28768580	KMPYCKYISJFXDN-PSXBWXLBSA-N	379.406	4.866	0	1	GJAF	
CCCCCn1c(C)c(C(=O)N[C@@H](C)c2ccccc2)c(=O)c2ccccc21	28864457	VUROPKVYUGONAQ-KRWDZBQOSA-N	376.500	4.991	0	1	GJAF	
COc1ccc(/C=C2\OC(=O)C(Cl)=C2c2ccc(OC)c(Cl)c2)cc1	33917546	WERPYDCIODMERE-SXGWCWSVSA-N	377.223	4.905	0	1	GJAF	
CC(=O)N1N=C(c2ccc3ccccc3c2)O[C@@H]1c1ccccc1Br	84538231	VTXRXFFCRIURBS-HXUWFJFHSA-N	395.256	4.841	0	1	GJAF	
CC[C@H](Cc1ccc(OC)c(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C	103251375	JQMVFHXSBNJQRP-HXUWFJFHSA-N	389.561	4.537	0	1	GJAF	
O=c1oc2ccccc2c(O)c1-c1ccccc1-c1c(O)c2ccccc2oc1=O	103277851	SJLVGKJFOJYDPR-UHFFFAOYSA-N	398.370	4.645	0	1	GJAF	
O=C(O)CCC/C=C\C[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1	169310616	RDLAXLDILGQZHL-ICQPGQAQSA-N	384.516	4.531	0	1	GJAF	
O=C1N=C2/C(=C/c3ccc(Cl)cc3)CNC[C@H]2[C@@H](c2ccc(Cl)cc2)N1	169729996	KYRHFJFGKUVOHZ-OBNAIBOFSA-N	386.282	4.502	0	1	GJAF	
O[C@H](COc1cccc(-c2cccc(Cl)c2)c1)CN1CCc2ccccc2C1	219764145	XAFLNRCMDMTPMW-QHCPKHFHSA-N	393.914	4.805	0	1	GJAF	
CN(C)CCCOc1ccc(NC(=O)c2cccc(-c3cccc(O)c3)c2)cc1	299859106	WAGASEIXJQCONW-UHFFFAOYSA-N	390.483	4.642	0	1	GJAF	
Oc1nccc2nc(/C=C\c3ccc(-c4ccc(Br)cc4)o3)[nH]c12	586999175	XRRWWFICYZVKNF-VURMDHGXSA-N	382.217	4.856	0	1	GJAF	
Fc1ccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2c1F	587116138	PKESJOXIFMTLTO-UHFFFAOYSA-N	378.098	4.684	0	1	GJAF	
COC(=O)c1cc2[nH]c(-c3ccccc3-c3ccc(F)c(F)c3)nc2cc1OC	587144547	AEDWACUVPQISOX-UHFFFAOYSA-N	394.377	4.970	0	1	GJAF	
C[C@@H](Oc1ccc(F)c(F)c1)c1nc2c(Cl)c(Br)cnc2[nH]1	587150547	MLZYZTIJMKMFHU-ZCFIWIBFSA-N	388.599	4.792	0	1	GJAF	
CN(C)[C@@H](c1ccc(F)cc1)c1nc2cccc(OCc3ccccc3)c2[nH]1	587164396	UOTAQAFPEABPQR-QFIPXVFZSA-N	375.447	4.932	0	1	GJAF	
Cc1cc(Br)cc2nc(-c3ccc(NC(=O)C(C)(C)C)nc3)[nH]c12	587247867	VTBILMHWLHJKCU-UHFFFAOYSA-N	387.281	4.680	0	1	GJAF	
CN(C)/C=C\[C@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340538	VCVKZAMFMVHJOW-ZYYJYIKJSA-N	383.463	4.750	0	1	GJAF	
C[C@@H]1CC(C)(C)C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O	587357053	SAOSACODYLKVTN-IYSALDKVSA-N	382.431	4.654	0	1	GJAF	
COC(=O)C[C@@H]1Cc2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c2C1	587363006	ONVPGSJYOJKJIQ-AWEZNQCLSA-N	387.435	4.935	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(C(C)=COc4c(Cl)cc(Cl)cc41)[C@@H](C2)C3=O	587421829	NIRLTYAZDOPVJV-RBZFPXEDSA-N	389.234	4.941	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(C=COc4c(Cl)cc(Cl)cc41)[C@@H](C2)C3=O	587424363	YZORYPFRCYORAM-BUXKBTBVSA-N	375.207	4.551	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-n3cccn3)cc1Cl)CC2=O	587461384	JZAXANPTVJXAOQ-FQEVSTJZSA-N	382.847	4.890	0	1	GJAF	
O=C1C[C@H](c2ccc(-c3cccc(CO)n3)cc2)Oc2c1ccc1c2CCCC1	587514663	IWNAHDLXEAYUNX-XMMPIXPASA-N	385.463	4.826	0	1	GJAF	
C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514752	OSJFMTUBCAJHTP-FYSMJZIKSA-N	399.531	4.936	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@H]1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587518056	ZNGCGZHBFBDSCI-CVDCTZTESA-N	385.504	4.689	0	1	GJAF	
COC(=O)[C@@H]1CCCc2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587527067	UQBIYOWOAAZSHW-OFVILXPXSA-N	390.479	4.552	0	1	GJAF	
COc1cc(Cl)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587550510	WURUTRSCQCGCOL-RXVVDRJESA-N	382.799	4.757	0	1	GJAF	
CC(=O)CC/C=C/CC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587601002	DSPMCUGGSVNFKY-OPHREGNQSA-N	380.440	4.818	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Cl)cnc2Cl)N1	587701428	BWISYYLXSGVXEJ-NXSYQRQQSA-N	390.083	4.914	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c(F)cc(F)cc2F)N1	587723853	YRFJTGKFJSAKLO-RBHXEPJQSA-N	388.202	4.803	0	1	GJAF	
Cc1c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1C(C)(C)C	587763829	MUMCSVPEECNVQE-WYRIXSBYSA-N	394.332	4.646	0	1	GJAF	
CCC[C@@]1(c2ccc(O)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587831553	IASOEXGYGLSSEC-BUXKBTBVSA-N	378.285	4.872	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc([C@@H]3CCCO3)s2)N1	587855257	TXXRGFRGHPRBPH-WKFLNTIRSA-N	397.313	4.520	0	1	GJAF	
COc1ccc(Cc2nc3cc(Br)cc(Cl)c3[nH]2)cc1OC	587928252	ZROBLCKNMIOGFP-UHFFFAOYSA-N	381.657	4.587	0	1	GJAF	
CCc1ccc(C(=O)CCc2nc3cc(Br)c(F)c(F)c3[nH]2)cc1	587956120	UWLFVHXNDXYOPY-UHFFFAOYSA-N	393.231	4.982	0	1	GJAF	
O=C1CCC(c2ccccc2)(c2nc3ccc(Br)c(F)c3[nH]2)CC1	587971050	RNXCQEXUBYWWIK-UHFFFAOYSA-N	387.252	4.894	0	1	GJAF	
C[C@@]1(c2ccc(Oc3ccccc3F)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962905319	PHSCERVBSKWZBQ-REWPJTCUSA-N	395.405	4.620	0	1	GJAF	
CCc1ccc(-c2cnc([C@@H]3NCC(C)(C)c4cc5c(cc43)OCO5)o2)cc1	963390840	NJYQOPCZMHQASA-OAQYLSRUSA-N	376.456	4.603	0	1	GJAF	
CC[C@H](Cc1cccc(-c2cc(Cc3ccccc3)ccc2C(N)=O)c1)C(=O)O	1857588214	HLCGBFRRLYVVBG-HXUWFJFHSA-N	387.479	4.697	0	1	GJAF	
CC1=C[C@H](CNCc2ncc[nH]2)[C@H](C(C)C)C[C@@H]1Cc1nc2cccc(C)c2[nH]1	2356287593	MFJAWMVPCDRLDO-AQNXPRMDSA-N	391.563	4.781	0	1	GJAF	
COC(=O)c1c2c(cc3c1C[C@@]1(C3)Cc3cc4c(c(C(C)=O)c3C1)CCC4)C=CC2	5713031	ZYYVJLQEELHLTG-HHHXNRCGSA-N	398.502	4.618	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN=C4C(C)=C(O)C=C[C@]4(C)[C@@H]3CC[C@]12C	26399582	IFTXEYSAKHQNLU-GSGMYTQPSA-N	384.564	4.776	0	1	GJAF	
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCNc3ccccc32)cc1	26831625	HZOABPDJUQEYFK-UHFFFAOYSA-N	385.467	4.710	0	1	GJAF	
CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)c(OC)c4)c(C)nn13)CCC2	38466258	PUFQOMJIBBYBHY-UHFFFAOYSA-N	394.519	4.811	0	1	GJAF	
O=C(Nc1ccc2ccccc2c1)[C@H](c1csc2ccccc12)P(=O)(O)O	40584899	LPHBVSCWPNQEHS-IBGZPJMESA-N	397.392	4.912	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](c2ccccc2)c2c[nH]nc2N1	64436591	DDRMBLIULOATJC-SFHVURJKSA-N	398.388	4.899	0	1	GJAF	
COc1cc(-c2cscc2-c2ccc3c(c2)OCCO3)cc(OC)c1OC	72140930	OGNXVGBYMGYFBU-UHFFFAOYSA-N	384.453	4.879	0	1	GJAF	
FC1(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CCCCC1	96175033	BYIHUYMBNBDMEG-UHFFFAOYSA-N	376.435	4.996	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(-c4ccc(F)cc4)cc1)CN32	101038420	QXBQXYGCASROIC-WGCYXHBDSA-N	377.459	4.532	0	1	GJAF	
Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2nnccc2[nH]1)C(F)(F)F	103250793	ABDAGDDZOUDCKI-IBGZPJMESA-N	395.400	4.609	0	1	GJAF	
c1cc2oc3ccc(OCCN4CCCC4)cc3c2cc1OCCN1CCCC1	117141814	LAJWGCCZXWVUHG-UHFFFAOYSA-N	394.515	4.535	0	1	GJAF	
O=C(O)COc1ccc(F)c(NCc2cccc(-c3cccc(F)c3)c2)c1F	148799718	ZKDPGJBIUWVIAF-UHFFFAOYSA-N	387.357	4.846	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3cccc(-c4ccccc4CO)c3)nc2c1	586895200	UHEAIHUTERBKJM-UHFFFAOYSA-N	392.842	4.829	0	1	GJAF	
Cc1cc(Cl)ccc1OCCCc1nc2cncc(Br)c2[nH]1	587066482	OKPLUDPZZWGTEF-UHFFFAOYSA-N	380.673	4.694	0	1	GJAF	
Fc1cc2nc(-c3ccc(-c4ccc(Cl)nn4)cc3)[nH]c2cc1-n1cccn1	587084838	HMNFGZTWPNUFON-UHFFFAOYSA-N	390.809	4.665	0	1	GJAF	
Cc1cc(F)c2[nH]c(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2c1	587113928	OQDNDZNSSVKRBS-UHFFFAOYSA-N	397.397	4.901	0	1	GJAF	
Fc1ccc(-c2cn3c(Cc4nc5cncc(Cl)c5[nH]4)csc3n2)cc1	587166658	ZCJPIVYIGDXRQC-UHFFFAOYSA-N	383.839	4.717	0	1	GJAF	
COc1ccccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587352900	PLWHUKCAOZKKMZ-JTHBVZDNSA-N	378.399	4.814	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Br)ccc1OC(F)F)O2	587381589	GWSXTNUXRNSWLP-HNNXBMFYSA-N	398.203	4.648	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc4cccc(C(F)(F)F)c4n1)[C@@H](C2)C3=O	587424021	WHKZLWRHYDYCFF-RBZFPXEDSA-N	385.341	4.751	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(Sc4ccccn4)cc1)[C@@H](C2)C3=O	587453256	QXUPGUGBIXOLAX-HTAPYJJXSA-N	375.449	4.730	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)cc1O)CC2=O	587459837	ZADSATLBLAHWDI-KRWDZBQOSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccnc(NC(=O)OC(C)(C)C)c1)CC2=O	587471411	SAYDHMRLKXENHE-GOSISDBHSA-N	398.459	4.793	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1-c1ccc(C(=O)O)cc1)CC2=O	587472127	YRNIUJKYKGZHBC-NRFANRHFSA-N	391.423	4.540	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccc(F)cn1)CC2=O	587473314	ZZWRVKXOZKSCRM-QHCPKHFHSA-N	377.415	4.788	0	1	GJAF	
C/C=C\C[C@@H]1C[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C[C@H]1CC(=O)OC	587476994	DBUOJQAJAPQWPT-KJSQMGQFSA-N	386.488	4.604	0	1	GJAF	
CCC[C@]1(c2ccc3c(c2)OCCO3)CC(=O)c2ccc3c(c2O1)CCCC3	587536953	ZHIYYQDJBRSJNN-XMMPIXPASA-N	378.468	4.997	0	1	GJAF	
COc1ccc(Cl)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587540753	BPTPDRJEQNRQKW-NQIIRXRSSA-N	382.799	4.757	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(Cc1ccccc1)C(F)F	587552710	BPIUCLKGFDAOEB-XMSQKQJNSA-N	382.362	4.600	0	1	GJAF	
O=C(Cc1ccccc1Cl)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587657477	VIIMHTMUTNSINM-UHFFFAOYSA-N	392.817	4.739	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OC(F)F)cc2)N1	587722498	ZEVZJGWBHADZNP-ABKXIKBNSA-N	386.211	4.813	0	1	GJAF	
CCN(CC)c1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)o1	587739884	HMTMMVLEMVZSSY-ZMZPIMSZSA-N	381.289	4.651	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn(C3CCCC3)c2)N1	587762364	YBGSHWDTMTZTEH-ADLMAVQZSA-N	378.289	4.523	0	1	GJAF	
CCc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC	587807314	MTDJTRGYCGSOCZ-NSPYISDASA-N	378.285	4.783	0	1	GJAF	
O=C(C1CCN(Cc2cccc(F)c2)CC1)n1nc2cc1Oc1ccc(F)cc1-2	587873237	DSAIJHYGIBVLLF-UHFFFAOYSA-N	395.409	4.486	0	1	GJAF	
COc1cccc(-c2cc(O)cc(-c3nc4ccnc(Br)c4[nH]3)c2)c1	587931532	AHXZDJSAJWPBAN-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
C[C@H](Oc1ccc2ccccc2c1)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	587950431	BJOGDPVPUQMREM-KRWDZBQOSA-N	386.499	4.608	0	1	GJAF	
COc1ccc2nc(C)cc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c2c1	653895453	RQCFXQRFZNKBLG-UHFFFAOYSA-N	390.361	4.588	0	1	GJAF	
CCCC[C@@]1(c2cccs2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962657515	BWITYNMUCUDXQR-GOTSBHOMSA-N	394.540	4.829	0	1	GJAF	
CSc1nc(NCCc2ccccc2)c2ccn(Cc3ccc(F)cc3)c2n1	1772582523	ROJDRHKTFQFHCV-UHFFFAOYSA-N	392.503	4.995	0	1	GJAF	
Fc1ccc(N2CCN(CCCCOc3ccc4ccccc4c3)CC2)cc1	1857649183	FKGKEHLIRCJEPY-UHFFFAOYSA-N	378.491	4.960	0	1	GJAF	
CCO[C@]1(C)C[C@@]23C[C@H]1C=C[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@@H]1C[C@H]3O	2356579613	GQHCSJOBZKAURE-FHCRMFJYSA-N	390.564	4.504	0	1	GJAF	
Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)CCC1CCCC1)CC(=O)N2	2723611	NGONGUDGWJKYTC-XMMPIXPASA-N	394.490	4.975	0	1	GJAF	
Cc1cc2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c(C)n2n1	13983234	NJPWXCCVGLUPFM-QGZVFWFLSA-N	385.515	4.588	0	1	GJAF	
CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@@H]4CC[C@@]32C)OC1=O	14963836	YVAJWBACBRSVPR-LFPVXURXSA-N	395.543	4.744	0	1	GJAF	
O=C1S/C(=C\c2sc(Cl)nc2Cl)C(=O)N1Cc1ccc(F)cc1	28650456	VRKBIYDEMDUENJ-YHYXMXQVSA-N	389.260	4.826	0	1	GJAF	
CN(C)CC[C@H](NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1	28653891	WMGMQYFWOWPARV-SFHVURJKSA-N	398.856	4.711	0	1	GJAF	
CN(C)C(=O)c1cc(O[C@@H]2CCCCO2)ccc1OCc1ccccc1Cl	28703640	YCKVVAJJFHNEJD-HXUWFJFHSA-N	389.879	4.526	0	1	GJAF	
O=c1n(-c2ccccc2)c2nc(Nc3ccccc3)ncc2n1C1CCCCC1	29042845	TZQKFPRRUVJZMI-UHFFFAOYSA-N	385.471	4.831	0	1	GJAF	
N[C@H]1CCN(Cc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)cc2)C1	45211318	RGACTMSNPYSYCX-NRFANRHFSA-N	386.474	4.569	0	1	GJAF	
CC(C)Cn1cc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cn1	64548399	VRLVMMQZIBLEME-UHFFFAOYSA-N	377.370	4.638	0	1	GJAF	
O=C(O)/C=C/C1CCN(c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)CC1	72113522	XRKVMMNQOUPRFU-DAFODLJHSA-N	381.516	4.717	0	1	GJAF	
C[C@@H]1CCCC[C@H]1Oc1cc(CCc2ccccc2)[nH]c(=O)c1Br	95588561	SMXPCJRIDCOTHO-RHSMWYFYSA-N	390.321	4.880	0	1	GJAF	
CCCCN1CCC(c2ccccc2)=C(C(=O)OCCc2ccc(OC)cc2)C1	95597660	DLKCJIGSABJXOM-UHFFFAOYSA-N	393.527	4.741	0	1	GJAF	
O=C(Nc1ccc2c(c1)C(c1nc3ccccc3[nH]1)=NC2)C1CCC(F)(F)CC1	96174704	YPYUQMNBUQJBNH-UHFFFAOYSA-N	394.425	4.678	0	1	GJAF	
CCSc1nnc(/C=C/c2cc(OC)ccc2OC)n1-c1ccc(C)cc1	103193511	PPCLQODHHHFYIA-MDWZMJQESA-N	381.501	4.875	0	1	GJAF	
C1CCC([C@H]2C[N+]3=C(NC[C@H]3C3CCCCC3)N2CC[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1	141600554	XVHHJJWYEWXZAL-WAKWQXKPSA-O	398.659	4.998	0	1	GJAF	
COC[C@@H]1O[C@H](c2ccccc2)C=C[C@@H]1OCc1cccc(Br)c1	169339163	ILNCUXYASIJVNS-UFYCRDLUSA-N	389.289	4.677	0	1	GJAF	
CC/C=C\C/C=C/C/C=C\C=C/C/C=C\C/C=C\CCC(=O)NC[C@H](O)CO	169345096	KZYFDTNIWUYXBZ-SRABFEOPSA-N	387.564	4.544	0	1	GJAF	
COC(=O)c1cc2[nH]c(-c3cc(C(C)C)cc(C(C)C)c3O)nc2cc1OC	586897074	WRRFOPRYPCGHQS-UHFFFAOYSA-N	382.460	4.978	0	1	GJAF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(Br)c(C)c2[nH]1	586962894	IXGXMWRYYAQJMP-GFCCVEGCSA-N	393.310	4.681	0	1	GJAF	
CC(C)n1c(-c2nc3ncccc3[nH]2)cc(Br)c1Br	587005326	SXVGTNKYDXCODP-UHFFFAOYSA-N	384.075	4.532	0	1	GJAF	
CCn1nc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587345074	YHNOUDQZFKSBJM-GGAORHGYSA-N	394.446	4.639	0	1	GJAF	
CCOc1ccc(OCc2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)cc1	587411469	JLHWIXNWCXQXMK-QFIPXVFZSA-N	393.439	4.854	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c[nH]nc1-c1ccc(OCC)cc1)CC2=O	587486598	RUSBZLGJLLQLSH-NRFANRHFSA-N	392.455	4.840	0	1	GJAF	
Nc1ccc2c(c1)CCCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587579472	NTKSBUPCSBYUTD-QPPBQGQZSA-N	387.435	4.558	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(F)(F)F)ccn2)N1	587717256	WSKZHMHPSITJDT-GLEZIHRCSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C)c3cc(F)ccc23)N1	587736471	VZKKZKGLBORTSF-GIGQVBGESA-N	391.259	4.843	0	1	GJAF	
CCCCCCN1CCC2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12	587770242	RROXAAHKZJRSTI-OAHLLOKOSA-N	397.376	4.994	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(-n2cnnc2)cc1	587865796	JITIDEZYDSZDDR-UHFFFAOYSA-N	399.376	4.538	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nncc(-c2ccc(C)cc2C)n1	587871171	BZIABAWOENMSQI-UHFFFAOYSA-N	389.434	4.546	0	1	GJAF	
COc1ccc(CCCc2nc3ccc(F)c(Br)c3[nH]2)cc1OC	587926281	VXZHXSDBCHXOAR-UHFFFAOYSA-N	393.256	4.657	0	1	GJAF	
COc1ccc(/C=C/Cc2nc3ccc(Br)c(C)c3[nH]2)c(OC)c1	587928818	MYRGPHZZXPDKJP-SNAWJCMRSA-N	387.277	4.907	0	1	GJAF	
COC(=O)c1ccnc2[nH]c(CCCCCCCCCCCCC(=O)O)nc12	587956840	CHNQSWDXHKRIJM-UHFFFAOYSA-N	389.496	4.663	0	1	GJAF	
COc1ccc([C@H]2NCCc3cc(C)c(F)cc32)cc1OCc1csc(C)n1	962296901	HRTHYFBWAORISM-JOCHJYFZSA-N	398.503	4.722	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12C[C@H]1CC[C@H]2CN1C(=O)OC(C)(C)C	963233533	URNGNZZOHYGIDF-CWMLTSOLSA-N	384.564	4.958	0	1	GJAF	
Nc1ccccc1NC1=C[C@]2(C[C@H](c3ccccc3)C1)NCCc1ccc(O)cc12	963339713	AXGFMCLIDNWVQP-IBVKSMDESA-N	397.522	4.889	0	1	GJAF	
Oc1cccc2c1CC[C@@]21NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963818180	RZGZGIRXQWOEDZ-AREMUKBSSA-N	396.490	4.788	0	1	GJAF	
NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(C[C@H](C(=O)O)C2CC2)c1	1857554330	RRBVXADNZFNDJD-DEOSSOPVSA-N	399.490	4.697	0	1	GJAF	
COc1cc(C(=O)c2cccc(-c3ccc(C)c(O)c3)c2)cc(OC)c1OC	1857563093	DFHLWPKNHMMHNX-UHFFFAOYSA-N	378.424	4.624	0	1	GJAF	
O=C1COCc2cc(-c3cccnc3)ccc2N1Cc1ccc(C(F)(F)F)cc1	205225969	IQJDWUDFTIYWTF-UHFFFAOYSA-N	398.384	4.831	0	3	GJAF	
Brc1cccc(-c2nnc3sc(CNCc4ccccc4)cn23)c1	4882710	GZZNEJPMOKLGKL-UHFFFAOYSA-N	399.317	4.510	0	1	GJAF	
CCN(CC)CCCCNc1nccc(OCc2ccc(Cl)cc2Cl)n1	28521570	PUVNGHQGFNFOBA-UHFFFAOYSA-N	397.350	4.896	0	1	GJAF	
O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1cc(F)cc(F)c1	36351749	MFPCXINOEOACQS-UHFFFAOYSA-N	380.438	4.512	0	1	GJAF	
O=C(Nc1cccc(O)c1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl	66075105	GKCADXGQKUQVGX-UHFFFAOYSA-N	382.725	4.972	0	1	GJAF	
COC(=O)c1ccc(Sc2ccccc2C(=O)Nc2ccccc2OC)cc1	95562605	CWVJXMXYSIUCGU-UHFFFAOYSA-N	393.464	4.885	0	1	GJAF	
COc1ccc([C@@]2(c3cccc(-c4cccc(Cl)c4)c3)COC(N)=N2)cc1	95575815	METABQXTPBWILS-JOCHJYFZSA-N	378.859	4.604	0	1	GJAF	
CCN(CC)CCOc1ccc(Nc2nc(C)cc(-c3ccccc3)n2)cc1	95580305	ZQTVVOHXHOERHF-UHFFFAOYSA-N	376.504	4.916	0	1	GJAF	
COc1ccc([C@]2(c3cc(C(C)(C)C)ccc3O)C(=O)Nc3ccccc32)cc1	96937498	WIERJMIZOIZULH-VWLOTQADSA-N	387.479	4.985	0	1	GJAF	
Cc1ccc(Oc2ccc(CNC(=O)c3c4c(nn3C)[C@@H](C)CC4)cc2)cc1	103275544	DGOSVRFEWKNRAX-INIZCTEOSA-N	375.472	4.501	0	1	GJAF	
O=C(Nc1cccc(F)c1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1	166984143	IZHJPBSYPAZEHQ-UHFFFAOYSA-N	375.403	4.626	0	1	GJAF	
C/C=C(/C)C(=O)OCc1c2c(c(OC)c3occ(C)c13)C=C[C@@H](OC(C)=O)[C@@H]2C	238755671	NHAJMPARCGACSM-RQBXECTJSA-N	398.455	4.821	0	1	GJAF	
CC[C@H]1OCCC[C@H]1c1nc2cc(Br)c(Br)cc2[nH]1	586910259	HLWYTHHHQJHOKM-AMIZOPFISA-N	388.103	4.761	0	1	GJAF	
CCOc1cc(/C=C\c2nc3ccc(O)cc3[nH]2)cc(Br)c1OC	586978375	PZUMHDQLJMZMQU-DAXSKMNVSA-N	389.249	4.609	0	1	GJAF	
Nc1ccc2c(c1)CCCc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586986345	ANCZJVDZROLGIT-UHFFFAOYSA-N	378.431	4.890	0	1	GJAF	
Fc1c(Br)cc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2c1F	587015841	CQFQJQDCLPHKNR-SECBINFHSA-N	386.221	4.579	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cnc(-c2nc3cc(Br)ccc3[nH]2)s1	587022864	BIAKUTHTVWNGBG-UHFFFAOYSA-N	395.282	4.796	0	1	GJAF	
COc1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1	587025639	HXHQPXIWNTYAEH-XPGWFJOJSA-N	395.528	4.708	0	1	GJAF	
CC(C)(C)C(=O)N1CSC[C@H]1c1nc2ccc(OCc3ccccc3)cc2[nH]1	587041805	GKMQFAPVPJIVRP-IBGZPJMESA-N	395.528	4.762	0	1	GJAF	
O=C(O)c1cc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c2cc1F	587068041	WSDFTNZTKIYIDW-UHFFFAOYSA-N	396.805	4.880	0	1	GJAF	
C[C@H](c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1C(F)(F)F	587099000	VPPXMTPWPHZZMY-AWEZNQCLSA-N	389.421	4.566	0	1	GJAF	
CCOc1cc(/C=C\c2nc3cccc(C(=O)OC)c3[nH]2)ccc1OC(F)F	587129999	ITQHAZHNTMZFLA-NTMALXAHSA-N	388.370	4.520	0	1	GJAF	
CC(C)[C@@H](c1nc2c(F)cnc(Cl)c2[nH]1)N(C)C(=O)OCc1ccccc1	587197996	QWYXACHOBGVMKA-INIZCTEOSA-N	390.846	4.716	0	1	GJAF	
Cc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1	587335771	IDOLXAOIEZYYPC-JTHBVZDNSA-N	377.415	4.817	0	1	GJAF	
C[C@@]1(c2c[nH]c3cnccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587346177	LLKPVRZTTXJHOY-GGAORHGYSA-N	388.398	4.682	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(Cl)cc1Br)O2	587378940	XAYYTUCZLGZSQP-QGZVFWFLSA-N	380.669	4.874	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1coc4c1cc(O)c1ccccc14)[C@@H](C2)C3=O	587447935	AIFXWEBYSKYGMU-BXKMTCNYSA-N	386.403	4.963	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)Cc2cccc(Br)c2C1	587458949	MFFIZNMUZFKQAW-HXUWFJFHSA-N	387.273	4.610	0	1	GJAF	
Cc1nccn1-c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587579523	UQJXPQXJJSVTLX-URXFXBBRSA-N	398.418	4.589	0	1	GJAF	
CCOC(=O)c1c(Cc2cc(F)c(Cl)nc2Cl)[nH]c2cc(F)ccc12	587634857	UTHBKATVYSZXKA-UHFFFAOYSA-N	385.197	4.915	0	1	GJAF	
CCn1c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)nc2ccccc21	587756734	LTDIXZSAWOKMBG-BBATYDOGSA-N	388.284	4.581	0	1	GJAF	
COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cc(Br)c(C)cc3[nH]2)cc1	587788032	ZBFSFZXNQBHNHH-UONOGXRCSA-N	385.261	4.577	0	1	GJAF	
COc1ccc2c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c[nH]c2c1	587806844	WEDZGQOSRKHSDK-DGIBIBHMSA-N	389.268	4.702	0	1	GJAF	
CC(C)[C@@]1(c2ccsc2N)N[C@@H](C)Cc2ccc(F)c(Br)c21	587844407	NSICGROXCGHSCZ-BTDLBPIBSA-N	383.330	4.666	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cc(F)c(C(=O)O)cc4[nH]3)cc2)cc1OC	587928485	GULQWNPCTHXSLQ-UHFFFAOYSA-N	392.386	4.751	0	1	GJAF	
O=C([C@@H]1Cc2ccccc2[C@@](c2cc(F)cc(F)c2)(C2CCC2)N1)C(F)(F)F	962728083	CAFITJFQHZOAOL-ICSRJNTNSA-N	395.371	4.654	0	1	GJAF	
CC(C)c1cccc(NC(=O)c2cccc(N3Cc4cnc5ccnn5c4C3)c2)c1	1772637754	AXRZBXGIYVXIQQ-UHFFFAOYSA-N	397.482	4.625	0	1	GJAF	
CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1	13745621	VMJFWUSAFRBODL-UHFFFAOYSA-N	392.455	4.510	0	1	GJAF	
CC(C)(C)c1ccc(CN2CC[C@H](Oc3cccc4ccc(N)nc34)C2)cc1	28361393	YDBNKIYLWFCYOA-FQEVSTJZSA-N	375.516	4.768	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	36153132	WUGFIKOTIPKZNA-AYHUKWRMSA-N	389.580	4.967	0	1	GJAF	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1ccccc1Cl	45495852	BETBBRQIGQOQCK-GDBMZVCRSA-N	393.314	4.546	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2ccccc2)nc1-c1ccco1	82142103	XJAJPXNZTDJSLT-APWZRJJASA-N	390.487	4.657	0	1	GJAF	
Fc1ccc(-c2ccc([C@H]3[C@H]4CN(Cc5cccc(F)c5)C[C@@H]3N4)cc2)cc1	100106244	MOKUXQDRJMNAGW-UBRQYEGLSA-N	376.450	4.572	0	1	GJAF	
CCCCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1cccnc1	100703370	GSZKZJRZRNTNDW-OAHLLOKOSA-N	382.489	4.683	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](C[C@@H](F)C4=CC(=O)NCC[C@@]43C)[C@@H]1CC=C2c1cccnc1	144190407	PXRJYFFQPYDPAK-UUUASOOLSA-N	380.507	4.712	0	1	GJAF	
COc1ccccc1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc(OC(F)(F)F)cc1	167374400	QPVBPEWMFZPSEA-HOTGVXAUSA-N	399.796	4.675	0	1	GJAF	
COc1ccc(-c2cc([C@@H](O)C[C@H]3CCCCN3)c3cc(C)ccc3n2)cc1	169334618	JHHBCTFUAURJIK-KOSHJBKYSA-N	376.500	4.784	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C(=O)OC(C)(C)C)CC[C@@H]4[C@@H]3CC[C@@H]12	169370256	AENAMZRBTXTPMX-DSLRJWDWSA-N	389.580	4.808	0	1	GJAF	
c1ccc2c(Nc3cc(C4CC4)n[nH]3)nc(Nc3ccc4nc[nH]c4c3)nc2c1	169693418	IYMXEANDRBHGCW-UHFFFAOYSA-N	382.431	4.594	0	1	GJAF	
COc1ccc([C@@H]2O[C@H](c3cc(OC)c(O)c(OC)c3)[C@H](C)[C@@H]2C)cc1OC	257375927	AGYZMBXYRZJNNA-BWOLOBBISA-N	388.460	4.511	0	1	GJAF	endogenous,in-man
Fc1cc(-c2ccccn2)cn2c(C(F)(F)c3ccc4ncccc4c3)nnc12	299857579	FNHHDCYFEVVVAX-UHFFFAOYSA-N	391.356	4.619	0	1	GJAF	
CCCOc1cc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2cc1Br	586884352	HGSBGSSQZSXOHX-AGIUHOORSA-N	389.293	4.753	0	1	GJAF	
Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4ccccc4[nH]3)cc2)c1C	586946720	DLMDNXICYVVOTC-UHFFFAOYSA-N	377.469	4.648	0	1	GJAF	
COc1ccc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c(C(F)(F)F)c1	587098538	SIIDUXIEEIRAHL-UHFFFAOYSA-N	376.313	4.582	0	1	GJAF	
Cc1c(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc(-c2ccc(F)cc2)n1C	587166526	VNALUWBEKXZUHR-UHFFFAOYSA-N	377.419	4.844	0	1	GJAF	
COc1ncc(F)cc1-c1nc2c(C(F)(F)F)c(Br)ccc2[nH]1	587176080	LWNFQBGQFZYVME-UHFFFAOYSA-N	390.134	4.554	0	1	GJAF	
Fc1cc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)cc(N2CCCC2)n1	587177648	RSQKRBPBXFNYSS-UHFFFAOYSA-N	382.386	4.976	0	1	GJAF	
C/C=C\CC[C@]1(CC(=O)OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348650	HFVZRBPOLWHKLZ-ZKPGVFICSA-N	398.430	4.548	0	1	GJAF	
COc1ccc(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587350389	KGQRTKJGROJDJW-VWNXMTODSA-N	392.426	4.900	0	1	GJAF	
Cc1cc(O)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356371	PDYIDXNHCFTBIG-FYYLOGMGSA-N	378.399	4.820	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(-c3ccc4ccccc4c3)nc1)O2	587394710	ZHVBZWASANLCSG-JOCHJYFZSA-N	381.435	4.894	0	1	GJAF	
CCCOc1cc(Cl)c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC	587420679	IILTUNVQSHBYIR-SZNDQCEHSA-N	388.847	4.635	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](/C(=C/N(C)C)c1ccc(Cl)cc1)CC2=O	587461569	LCPSPDSLKZYBPT-DOIQENQNSA-N	385.891	4.935	0	1	GJAF	
CC(=O)Oc1ccc(CC[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587520769	BWGJEZSLVGYHIA-XMMPIXPASA-N	378.468	4.847	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CSCc1c(F)cccc12	587569426	KYNIWKABDLICHG-UGKGYDQZSA-N	394.423	4.635	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1-n1cccc1	587580813	ZLKILBVJZDVKEM-QPPBQGQZSA-N	383.403	4.886	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(-c2ccccc2)no1	587588337	STDUHBMEDLCWNA-OFNKIYASSA-N	385.375	4.750	0	1	GJAF	
CCO[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1(CC)CC	587602795	YXQNFAQOTNVLPZ-DNVFCKCGSA-N	382.456	4.708	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc2ccsc2c1	587619762	VAKNJNWURMRLSQ-GHTZIAJQSA-N	375.405	4.705	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccoc2Br)N1	587683215	OFAXTBFNILOZFU-FUXBKTLASA-N	389.062	4.567	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3ccc(Cl)cc32)N1	587702258	WDPZFHFIWPOBJG-XTZNXHDOSA-N	380.688	4.966	0	1	GJAF	
COc1ccc(C)cc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587804869	CRSXCKFPJHLJNM-BUXKBTBVSA-N	378.285	4.703	0	1	GJAF	
COc1ccc2c(c1)C[C@@]1(CC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587808417	NUGBIPABDDKXOW-FKIZINRSSA-N	390.296	4.515	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3ccncc3s2)N1	587859035	VDOMLVPEYNDSAM-XYZCENFISA-N	377.282	4.822	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(F)c1F	587865026	OZEHFSBCNSQLCN-UHFFFAOYSA-N	396.315	4.934	0	1	GJAF	
COC(=O)c1cc2[nH]c(Cc3ccc(-c4ccccc4C)cc3)nc2cc1OC	587958660	DXHFGAJGPJFJPW-UHFFFAOYSA-N	386.451	4.924	0	1	GJAF	
O=C(OCc1ccccc1)n1cc(S(=O)(=O)c2ccccc2)c2ccccc21	621431277	YFYLYEADVLIDNX-UHFFFAOYSA-N	391.448	4.659	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@](c1ccc(C)nc1)(c1ccccc1F)NCC3	963027527	ACIPQMYNWULRFZ-RUZDIDTESA-N	399.469	4.524	0	1	GJAF	
Cc1ccc(NC(=O)N2[C@H](C)CN(C(=O)c3cc4ccccc4o3)C[C@H]2C)cc1	1857554200	UMAIKBWSJVEAIU-IAGOWNOFSA-N	391.471	4.508	0	1	GJAF	
CCCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC	1857581333	HOMSZUMRHAHKBO-UHFFFAOYSA-N	381.428	4.665	0	1	GJAF	
C=Cc1ccc(Cn2c(C)c(CNCc3ccc(C)o3)c(C(=O)O)c2C)cc1	8932892	HMUDLTGFVWZZKU-UHFFFAOYSA-N	378.472	4.686	0	1	GJAF	
CN1CCCC[C@@H]1Cn1cc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c2ccccc21	13672836	MIDRJPJGWXMBPG-MZKRTTBSSA-N	393.575	4.920	0	1	GJAF	
O=C1Nc2cc(Br)ccc2CN1c1csc(-c2ccncc2)n1	14974679	PDAAWAZSKXRPAS-UHFFFAOYSA-N	387.262	4.520	0	1	GJAF	
CC(C)C[C@@H]1C[C@]2(CC[C@@]3(C(C)C)C[C@@H]23)Oc2c(C=O)c(O)c(C=O)c(O)c21	15210025	DRQVGVASTZKOLP-XMSXUTLMSA-N	386.488	4.830	0	1	GJAF	endogenous,in-man
CS(=O)(=O)c1ccc(-c2occ(Cl)c(=O)c2-c2ccc(Cl)cc2)cc1	26289998	RBZAXFZNNVDTJO-UHFFFAOYSA-N	395.263	4.684	0	1	GJAF	
Cc1ccc(-c2c(C)c(CN[C@@H]3CCC[C@H]3F)nn2-c2ncccc2Cl)cn1	40875062	YPPWGAAMPXLSEU-QZTJIDSGSA-N	399.901	4.580	0	1	GJAF	
COc1ccc(NC(=S)N2CC[C@H]3C[C@@H]2c2c(Cl)cccc23)c(OC)c1	61924118	KHEKXNDMOURSKY-YVEFUNNKSA-N	388.920	4.988	0	1	GJAF	
O=C(Nc1ccc2c(c1)CCC2)c1c[nH]c2cccc(OCc3ccncc3)c12	66099232	APGMXLUVIUAQNL-UHFFFAOYSA-N	383.451	4.883	0	1	GJAF	
COc1cccc([C@H](O)c2nnc(Nc3cc(C(F)(F)F)ccc3F)s2)c1	82078181	PPIJHRQFVWJMQL-AWEZNQCLSA-N	399.369	4.530	0	1	GJAF	
C[C@@H]1OC(=O)[C@@H](CCCCCCCCCCCc2ccc3c(c2)OCO3)[C@@H]1O	85953865	DOEHLZGKOXLXRN-LQBOVUBWSA-N	390.520	4.781	0	1	GJAF	biogenic
CN(C)CCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1	96907878	MJZSDTNGDZRDHV-UHFFFAOYSA-N	395.978	4.683	0	1	GJAF	
CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccccc2)N2C(=N1)Sc1ccccc12	96932859	HYBVKFVJOPIFPL-OAQYLSRUSA-N	389.524	4.996	0	1	GJAF	
COc1cccc(CN2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3ccccc3C)cc2)c1	100109166	OYELXRJYEAPJAX-GPOLMCQNSA-N	384.523	4.610	0	1	GJAF	
O=C(NCCNc1ccnc2c(F)cc(F)cc12)Nc1cccc(Cl)c1F	103179521	KMJBLRCDYHKYAV-UHFFFAOYSA-N	394.784	4.539	0	1	GJAF	
CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccsc2)C2=C(O)CCCC2=N1	103939658	UEXXPZNTPBBQNV-LJQANCHMSA-N	379.485	4.898	0	1	GJAF	
Clc1ccc(Cn2cc(CCCOc3cccc4cccnc34)nn2)cc1	299830686	OQONQTAYQPZLAN-UHFFFAOYSA-N	378.863	4.540	0	1	GJAF	
Fc1cc2[nH]c(-c3cccc(OCn4cc(Cl)cn4)c3)nc2cc1Cl	587082905	YNTHAEVFNHGFRT-UHFFFAOYSA-N	377.206	4.909	0	1	GJAF	
CN(C)CCOc1ccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc2c1	587083648	DRSQFDLPTTZEBU-UHFFFAOYSA-N	392.890	4.886	0	1	GJAF	
CCOC(=O)Cc1ccc2nc([C@@H](C)c3ccccc3C(F)(F)F)[nH]c2c1	587098135	NRVHAVQERGCECJ-LBPRGKRZSA-N	376.378	4.839	0	1	GJAF	
N[C@H](N=O)c1ccc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c2c1	587122426	LUQSTIWAAZZQIG-MRXNPFEDSA-N	396.394	4.619	0	1	GJAF	
CCOc1cc(/C=C/c2nc3cc(OC)c(F)cc3[nH]2)ccc1OC(F)F	587130904	QMIGZBJRJSSTCS-FNORWQNLSA-N	378.350	4.881	0	1	GJAF	
CCCc1nc(-c2nc3c(Cl)ncc(Cl)c3[nH]2)nn1-c1ccccc1F	587155980	KFDDVWLISABQMZ-UHFFFAOYSA-N	391.237	4.604	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)c(Cl)cc1OC)CC2=O	587459818	INCLCXQHGYHVLP-GOSISDBHSA-N	376.836	4.722	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@H]([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)C1	587517276	KIJAKGCHPKZLTC-HJPURHCSSA-N	385.504	4.546	0	1	GJAF	
CC(C)[C@@]1(c2ccc(F)cn2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587727832	DOZFDNPBJSZHDS-VOJFVSQTSA-N	381.264	4.556	0	1	GJAF	
CCCC[C@]1(c2ccccn2)N[C@H](C)Cc2cc(Br)c(F)cc21	587767866	BLLOSCNLHWPJED-YJYMSZOUSA-N	377.301	4.951	0	1	GJAF	
Cc1nc2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2o1	587777180	FVGNLPPEPQOAIH-YYSFKGJASA-N	375.241	4.661	0	1	GJAF	
CCCCO[C@@H]1C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1(C)C	587807019	BVPXQEBRXNAQAU-KPAZRMRSSA-N	384.333	4.933	0	1	GJAF	
COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C	587810433	XFZOKNGRIDTNGU-BUXKBTBVSA-N	378.285	4.703	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CO[C@@H](C)c2ccccc2)N1	587812749	SBQLQKCGUKIDTE-DCGLDWPTSA-N	378.285	4.941	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)Cc2ccccc2)N1	587814818	VXGGJPNCPPBZMN-ZUOKHONESA-N	390.296	4.540	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccc(C=O)c2)(C2CC2)N1	587815342	LRYCZKOGQXTQII-ODXCJYRJSA-N	388.280	4.589	0	1	GJAF	
COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3cccnc3)n12	653784970	JOJOWCOCCMULDU-UHFFFAOYSA-N	381.439	4.632	0	1	GJAF	
COc1ccc(COc2ccc(CCC(=O)O)c(F)c2)cc1-c1c(C)noc1C	653852001	YBEAEJXJLIFDLL-UHFFFAOYSA-N	399.418	4.702	0	1	GJAF	
Cc1nc(Cl)c([C@@H]2c3ccsc3CCN2Cc2ccco2)c(Cl)n1	962705871	FXHXOTALOUUJTK-HNNXBMFYSA-N	380.300	4.894	0	1	GJAF	
C[C@H](Oc1ccc(C(C)(C)C)cc1)[C@@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32	963021465	HMCYUKOEAOLNCT-RJYGXOMWSA-N	392.543	4.720	0	1	GJAF	
CCOC(=O)[C@]1(c2ccc(Cl)cc2C)NCCc2c(Cl)cc(Cl)cc21	963117050	CCSCUBMDQZNYPO-LJQANCHMSA-N	398.717	4.908	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1ccc(F)cc1)c1cccc(F)c1	963603977	CURQYLZWAXSNCZ-OYLFLEFRSA-N	395.449	4.808	0	1	GJAF	
COc1ccc(-c2ccc(Cn3cc(-c4cccc(Cl)c4)nn3)cc2)cn1	1857551921	WYLBYVHRCHPXRQ-UHFFFAOYSA-N	376.847	4.717	0	1	GJAF	
COc1cc(-c2n[nH]cc2-c2ccc(OC(F)(F)F)cc2)cc(OC)c1OC	1857595081	OATUUKPJWNQKMD-UHFFFAOYSA-N	394.349	4.668	0	1	GJAF	
O=C(Nc1cccc(Cl)c1)NC1C[C@@H]2CC[C@H](C1)N2Cc1cccs1	4886437	ZXBUYKRBLJKKDZ-ALOPSCKCSA-N	375.925	4.719	0	3	GJAF	
COc1ccc(C)cc1-n1cnc2cc(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)ccc21	4668632	XEGIEBYKAOVMLL-JENIJYKNSA-N	391.515	4.897	0	1	GJAF	
CC(C)C[C@@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)Oc2c(C=O)c(O)c(C=O)c(O)c21	5759850	SULUCYRQUAHFJK-DOGSQSLWSA-N	386.488	4.830	0	1	GJAF	
CNC(=O)CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1	28822991	YTOCQJJZBNKKDQ-UHFFFAOYSA-N	378.472	4.770	0	1	GJAF	
O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)n1	29151241	VGYASWDHSIVABN-UHFFFAOYSA-N	398.418	4.917	0	1	GJAF	in-vitro
Cc1c(C(=O)[C@@H]2C[C@@H]2CN2CCC(N3CCCCC3)CC2)sc2ccccc12	45322925	IXTVEJMMLVYAHD-WIYYLYMNSA-N	396.600	4.979	0	1	GJAF	
Cc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3-c3ccc(F)cc3)cc12	63539969	SRONQUHCRFZABC-UHFFFAOYSA-N	383.430	4.984	0	1	GJAF	
COc1cc2nc(NCc3ccc(F)cc3)nc(NCCC(C)C)c2cc1OC	82130574	NCXWHKRKPMDUHL-UHFFFAOYSA-N	398.482	4.856	0	1	GJAF	
Cc1ccc(CNc2ncnc3c2nc(CC(C)(C)C)n3C[C@@H]2CCCO2)cc1	82179406	BLEBALLAXRWYPJ-SFHVURJKSA-N	393.535	4.514	0	1	GJAF	
COc1ccc(SC[C@H](O)COc2ccc(Cc3ccccc3)cc2)cc1	84729904	JVHSNHHDDAJILE-HXUWFJFHSA-N	380.509	4.818	0	1	GJAF	
CNC(=O)C(C)(C)[C@H](c1ccc(Nc2ccc(Cl)cc2)cc1)n1ccnc1	95562277	UQQAUGSCZCQMBX-IBGZPJMESA-N	382.895	4.642	0	1	GJAF	
Cn1c(-c2ccccc2Cl)nc2c3ccc(Br)cc3nc(O)c21	95601769	RBBQWKNNQXUMHW-UHFFFAOYSA-N	388.652	4.910	0	1	GJAF	
Nc1nccn2c(C3CCC3)nc(-c3ccc(Oc4ccccc4)c(NC=O)c3)c12	96168122	UPRBGYOWRNHJHY-UHFFFAOYSA-N	399.454	4.607	0	1	GJAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2cccc(C(F)(F)F)c2)n1	142094468	RZTCUDRUMSWCRE-IUODEOHRSA-N	394.397	4.650	0	1	GJAF	
Cc1ccc(C[S@@](=O)Cc2ccc(C(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)o2)cc1	169293863	XLVUKCDHZGQRQW-GDNNSQCXSA-N	387.545	4.591	0	1	GJAF	
COc1ccc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)cc1C	221750766	FJAJCQMJTGFLMM-QGZVFWFLSA-N	377.488	4.507	0	1	GJAF	
COc1ccc(-c2nc3sc(C)nn3c2-c2nc3cc(C)ccc3[nH]2)cc1	473119685	MFZNPDMTEHWVFG-UHFFFAOYSA-N	375.457	4.627	0	1	GJAF	
Cc1cc(Cc2nc3c(F)cnc(Br)c3[nH]2)ccc1Br	586975431	COEKCVBHFYISIJ-UHFFFAOYSA-N	399.061	4.521	0	1	GJAF	
COc1cc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2cc1C	586998634	MTBAQLDTFHBRLL-ARJAWSKDSA-N	387.233	4.542	0	1	GJAF	
Brc1cc2c(cc1/C=C\c1nc3ccc4ncccc4c3[nH]1)OCO2	586998806	OXDASYSIJBUJGO-UTCJRWHESA-N	394.228	4.773	0	1	GJAF	
CCO[C@H](C)c1nc(C)c(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)s1	587014141	HDOXYBIXLHLDAR-ZCFIWIBFSA-N	391.806	4.506	0	1	GJAF	
COc1ccc(C(=O)c2ccccc2-c2nc3c(Cl)ccnc3[nH]2)cc1F	587145447	YUSKVLACNHDAIM-UHFFFAOYSA-N	381.794	4.657	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C(=O)OCC)(c1ccc(C(C)C)cc1)CC2=O	587482303	NPAIDTUBFDJMII-DEOSSOPVSA-N	396.483	4.892	0	1	GJAF	
C[C@](Cl)(c1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587546277	VKYOTEHXZOYSSS-COPCDDAFSA-N	380.827	4.877	0	1	GJAF	
Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1C1CC1	587580063	WWNRAZUWUCJXDL-OFNKIYASSA-N	375.424	4.848	0	1	GJAF	
C[C@@]1(c2cc3ccccc3cn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587585660	GLJZNTHTVLGELR-URXFXBBRSA-N	383.403	4.817	0	1	GJAF	
CC[C@]1(c2cc(C)ccc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592204	JDSLBLCNURQDDZ-ZJSXRUAMSA-N	390.435	4.976	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=COc3ccc(Cl)cc32)N1	587698929	OVFVGSBBIVTWEY-MLCYQJTMSA-N	394.671	4.926	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(Cl)c(N)cc32)N1	587702878	XCFIRKALAZRHQD-DYBLOJMWSA-N	395.703	4.548	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(F)(F)C(F)(F)F)N1	587711368	WYPQQICEVWTQIJ-KSBSHMNSSA-N	376.138	4.535	0	1	GJAF	
CCOc1ccccc1-c1cccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1	587780405	SELUWZJSBDWPNZ-UHFFFAOYSA-N	385.423	4.627	0	1	GJAF	
CC(=O)c1ccccc1[C@@]1(C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962625247	BGUDGXGOQMFLSI-WNCULLNHSA-N	396.534	4.900	0	1	GJAF	
C[C@]1(c2cnc3ccoc3c2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962643820	WJNLBWRVZKIJRG-NVQXNPDNSA-N	395.506	4.838	0	1	GJAF	
COc1ccc2c(c1)[C@](COC=C(F)F)(c1ccc(F)cc1)N[C@H]1CC[C@@H]21	962999915	ZYOBTCZRZHLUOO-CUWPLCDZSA-N	375.390	4.682	0	1	GJAF	
COc1ccc(/C=C/C(=O)Nc2ccc(CN(C)Cc3ccccc3)cc2)cc1	1772640217	DBXKIEJEFALTHY-SFQUDFHCSA-N	386.495	4.979	0	1	GJAF	
C[C@@H](O)CCC/C=C\CCCCCCCCCCCCC(=O)NCC(=O)O	1857546236	BPQMJQIKHVVAFV-YBNHLDJLSA-N	383.573	4.976	0	1	GJAF	
CC/C=C(\C)C(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC	1857614812	CGZNRGNEBASMJT-OVCLIPMQSA-N	393.439	4.831	0	1	GJAF	
CC[C@@H](c1ccccc1)n1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1	1857656449	GECGVADGXPWZOI-KRWDZBQOSA-N	398.392	4.748	0	1	GJAF	
COc1ccc([C@@H](C)C(=O)c2ccc(N3CCCCC3)cc2OC)cc1OC	1857755013	BZOJKFHBSXBBAG-MRXNPFEDSA-N	383.488	4.689	0	1	GJAF	
Cc1ccc(-c2ncc[nH]2)c(C)c1NC(=O)c1ccc(OCc2ccccn2)cc1	1911574597	HRCCVWDWWWJFNZ-UHFFFAOYSA-N	398.466	4.920	0	1	GJAF	
O=C(c1cc(Cl)ccc1F)N1CCC[C@H](c2nc(-c3cccs3)no2)C1	201474431	AQZRVTKEVUPUGD-NSHDSACASA-N	391.855	4.610	0	3	GJAF	
Cc1ccc(-c2nc3c(cnn3-c3ccccc3)c(=O)n2-c2ccccc2C)cc1	752754	QDMNYILTVWAKSY-UHFFFAOYSA-N	392.462	4.855	0	1	GJAF	
Cc1cc(C)cc(Sc2c(C)c[nH]c(=O)c2NC(=O)Cc2ccccc2)c1	5892082	RICRLAMHMKSDTK-UHFFFAOYSA-N	378.497	4.633	0	1	GJAF	
Cc1cccc(Cl)c1Nc1nc2ccc(N3CCCCC3)nc2n2cncc12	13582043	JDMKPTIBDMBQSP-UHFFFAOYSA-N	392.894	4.973	0	1	GJAF	
O=C(Nc1cccnc1)c1cc(-c2ccncc2)ccc1OCc1ccccc1	68267181	ITDTYXWDFABHAI-UHFFFAOYSA-N	381.435	4.975	0	1	GJAF	
CC[C@H](C)Cn1c(-c2cccnc2)nc2c(NCc3ccc(C)cc3)ncnc21	82179202	SQECFYPLUPLPRL-INIZCTEOSA-N	386.503	4.855	0	1	GJAF	
Clc1ccc(CSc2nnc(-c3cnccn3)n2-c2ccccc2)cc1	95574886	QLIWONWDFSZTSF-UHFFFAOYSA-N	379.876	4.670	0	1	GJAF	
C[C@@H]1CC[C@@H]2c3c([nH]c4ccccc34)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]2C1	105481312	ZTXBFFRIMLSCDV-MHIXZGMVSA-N	384.479	4.975	0	1	GJAF	
O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccccc2)CC1	115276673	GDJMTGQHKNDISN-KDURUIRLSA-N	397.471	4.869	0	1	GJAF	
C=C(c1cccc(C(=N)N)c1)c1cc(O)n(-c2ccc(C(C)(C)C)cc2)c1O	169717573	MIDVBRPHQFPART-UHFFFAOYSA-N	375.472	4.532	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2ccc(F)cc2)n1	299875553	DCVJMGNBHSBVOP-VCBZYWHSSA-N	384.499	4.802	0	1	GJAF	
Oc1c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)ccc2c1CCCC2	586897764	JFLIACWDHYBMGC-UHFFFAOYSA-N	383.320	4.863	0	1	GJAF	
O=Cc1ccc(OCc2occc2-c2nc3ccc(Br)cc3[nH]2)cc1	586900515	KTBZWTCVMZBLGQ-UHFFFAOYSA-N	397.228	4.977	0	1	GJAF	
COc1ccc(C=O)c2cc(-c3nc4c(Br)c(F)ccc4[nH]3)oc12	586904537	WJISKOVEXSNEGO-UHFFFAOYSA-N	389.180	4.699	0	1	GJAF	
C[C@H]1CCO[C@H](c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)C1	586917287	OXPSMWYXHCHVRJ-CPCISQLKSA-N	379.176	4.712	0	1	GJAF	
COc1cc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2cc1C	586961589	WIBJNSNCQVGTHG-NDEPHWFRSA-N	390.508	4.918	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CN(Cc1ccccc1)CC3	586987564	CQEIDJCZUGWQRH-UHFFFAOYSA-N	392.458	4.710	0	1	GJAF	
COc1ccc(-c2nc3ccc(O)c4c3c(c2C)-c2ccccc2C4=O)c(O)c1	586990900	HTPGEIOSQNIDLF-UHFFFAOYSA-N	383.403	4.841	0	1	GJAF	
CC(C)Oc1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1	587001225	DEEZRFGMPPFMCR-UHFFFAOYSA-N	399.292	4.705	0	1	GJAF	
Cc1c(F)ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c12	587002044	SGAWJRCGFYKDRE-GORDUTHDSA-N	389.224	4.715	0	1	GJAF	
Cc1nc(Br)sc1-c1nc2cccc(OC(F)(F)F)c2[nH]1	587010923	JUGAHWUCKWLZFR-UHFFFAOYSA-N	378.173	4.656	0	1	GJAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(C)c(Cl)cc2[nH]1	587113666	RSVPASUBAVFJEV-GOSISDBHSA-N	395.812	4.943	0	1	GJAF	
Oc1nc2cc3nc(/C=C/c4ccc(SC(F)(F)F)cc4)[nH]c3cc2[nH]1	587125924	VRCJFINPVUGFCH-ZZXKWVIFSA-N	376.363	4.927	0	1	GJAF	
Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1	587238776	PPXZCTHDDJSHMP-UHFFFAOYSA-N	398.392	4.933	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3ccc4ncccc4c3[nH]2)c1	587241426	BJJLVDDEDFHEOH-UHFFFAOYSA-N	376.416	4.831	0	1	GJAF	
Oc1ccc(Nc2cccc(-c3nc4cncc(Br)c4[nH]3)c2)cc1	587242455	TZROWVBWYMDELC-UHFFFAOYSA-N	381.233	4.837	0	1	GJAF	
C[C@@H]1C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@@H]2CCCC[C@H]2N1	587351852	VLHKUMCRHNRHLU-WXPQGMTDSA-N	395.474	4.570	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCC[C@@H]2[C@H]2CCOC2)[C@H]1c1ccc(F)cc1	587361044	XHMGQURNPISPGI-DMVUFUILSA-N	396.458	4.856	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1nc4ccccc4n1Cc1ccccc1)[C@@H](C2)C3=O	587432543	QJKIEJZXPJIKEG-MHECFPHRSA-N	396.446	4.582	0	1	GJAF	
Cc1cccc(C(=O)N2CCC3(CC2)CC(=O)c2ccc4c(c2O3)CCCC4)c1	587511884	ACRGKIRDKZGSNR-UHFFFAOYSA-N	389.495	4.514	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(F)c2cccnc12	587569817	MFIWTXWFFBFWPV-AUSIDOKSSA-N	387.366	4.782	0	1	GJAF	
C[C@@]1(/C=C/N2CCCCCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587594164	LQFZRBXEIPSEAM-YIMZTVLPSA-N	379.456	4.502	0	1	GJAF	
CCc1ccc(OC)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587597316	YDXCMJWOWMUNLV-REWPJTCUSA-N	376.408	4.666	0	1	GJAF	
CC[C@]1(c2ccccc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587599821	HVMSFXRGFBZIIS-NFBKMPQASA-N	376.408	4.668	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]nc1-c1ccsc1	587617889	LSKSRCRRPTZLOJ-UWJYYQICSA-N	390.420	4.547	0	1	GJAF	
C[C@@]1(c2nc3c(s2)CCCC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587620312	XXVMQGHZZAMVPM-PGRDOPGGSA-N	393.464	4.605	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)cnc2Cl)N1	587703865	HQZQXJUAYMLLCZ-NXSYQRQQSA-N	390.083	4.914	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OC(F)F)N1	587718122	MVKIMUNMFWGYFL-JDNHERCYSA-N	386.211	4.813	0	1	GJAF	
CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F	587726628	YLQVHXXNLKCUOR-XTZNXHDOSA-N	382.248	4.750	0	1	GJAF	
COc1cccc(C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587808976	PDHXLXDPFFUVQI-BUXKBTBVSA-N	378.285	4.589	0	1	GJAF	
CSc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587845596	NSOBEJSDEXZGPG-HUTHGQBESA-N	382.298	4.639	0	1	GJAF	
COc1ccc2c(c1)[C@@H](c1c(C(=O)O)[nH]c3ccc(Cl)cc13)N(C(C)C)CC2	962096785	ZVFAYNPYHVCNRE-NRFANRHFSA-N	398.890	4.884	0	1	GJAF	
COc1ccc([C@]2(Cc3ccc(F)cc3)NCCc3cc(C)c(F)cc32)cc1	962296717	HFGDGEBLBIAZRX-DEOSSOPVSA-N	379.450	4.914	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@]21CCC[C@@H](NC(=O)OCc2ccccc2)C1	963024442	NJWMRMIKEIOFJC-GCJKJVERSA-N	384.545	4.575	0	1	GJAF	
Cc1ccccc1NC(=S)N[C@@H](CC(C)(C)C)NC(=O)/C=C/c1ccccc1	1772596130	KJDBJGVIDAZWIZ-JWHUVLAVSA-N	395.572	4.873	0	1	GJAF	
COc1ccnc(Nc2cc3nc(-c4cccc(C(F)(F)F)c4)[nH]c3cn2)c1	1857754900	WDBOVRNDSQMIFU-UHFFFAOYSA-N	385.349	4.791	0	1	GJAF	
COc1ccc(-c2c(OC)c3c(OC)c4c(cc3oc2=O)OC(C)(C)C=C4)cc1	3978531	UPHWJAWTGRBPAJ-UHFFFAOYSA-N	394.423	4.670	0	1	GJAF	biogenic,in-vitro
Cc1nn(C(=O)Cc2ccccc2)c2c1[C@H](c1ccc(Cl)cc1)SC(=N)N2	6483903	LIVCFUJUIVQBNZ-SFHVURJKSA-N	396.903	4.911	0	1	GJAF	
O=C(c1ccc(F)cc1)C1CCN(CC[C@@H]2CCc3ccsc3C2=O)CC1	13471677	OJZIUDCESMPEPL-INIZCTEOSA-N	385.504	4.617	0	1	GJAF	
Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)c1C	13782414	BWTQPWDURQZRKQ-UHFFFAOYSA-N	384.501	4.958	0	1	GJAF	
O=C1Nc2ccccc2C(c2ccccc2F)=N[C@H]1Cc1c[nH]c2ccccc12	28235528	MYGYSHBRXCCKPY-QFIPXVFZSA-N	383.426	4.708	0	1	GJAF	
CCc1ccc(OC2(C(=O)NCCNc3ccc(OC)cc3)CCCCC2)cc1	28571446	RNRPZDGRONLYAD-UHFFFAOYSA-N	396.531	4.568	0	1	GJAF	
Fc1ccc(-n2cc(Cn3c(-c4cccc(F)c4)nc4ccccc43)nn2)cc1	40423765	VHJVDRYUHMVXRY-UHFFFAOYSA-N	387.393	4.611	0	1	GJAF	
COc1cc(N[S@](=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC	72114968	VNGVPVOWSARLEW-MHZLTWQESA-N	383.469	4.514	0	1	GJAF	
CC(C)CN(CC(C)C)C(=O)c1cnc(NC2CCCC2)nc1-c1ccco1	82142866	CANQYHWIYIJVLV-UHFFFAOYSA-N	384.524	4.845	0	1	GJAF	
Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@H]1CC[C@@H](c2ccccc2)O1	263621335	ZFQQCJCOZGMLDR-OFNKIYASSA-N	397.478	4.566	0	1	GJAF	in-vitro
Cc1c(-c2nc3c(C)c(C)c(Br)cc3[nH]2)oc2c1[C@H](O)CCC2	586905286	JCVNCPRKILDEGA-CYBMUJFWSA-N	375.266	4.880	0	1	GJAF	
Cc1cc2nc(C[C@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2cc1Cl	587043881	WMISMJWGIJWBLP-OAHLLOKOSA-N	378.284	4.834	0	1	GJAF	
Clc1ccccc1-c1nc(-c2nc3c(Br)ccnc3[nH]2)co1	587063259	RGHXWBTVQXWOLM-UHFFFAOYSA-N	375.613	4.696	0	1	GJAF	
CN(C)C(=O)c1ccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc2c1	587077189	STIPGILAHCIQAX-UHFFFAOYSA-N	376.847	4.647	0	1	GJAF	
CC[C@H](C)n1cc(Cl)c(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)n1	587078825	BUCBGSDPRKJXJV-ZETCQYMHSA-N	397.660	4.512	0	1	GJAF	
FC(F)(F)CCc1ocnc1-c1nc2c(Cl)c(Br)cnc2[nH]1	587092588	RZTGEFQLXIDSEY-UHFFFAOYSA-N	395.566	4.524	0	1	GJAF	
COc1ccc(OC)c2nc(Cl)c([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc12	587380500	VNDJAEAMLQQTRC-GOSISDBHSA-N	398.846	4.503	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccccc1Oc1ccccc1C=O)[C@@H](C2)C3=O	587440734	CIZPCEXGQIYQPZ-UUOWRZLLSA-N	386.403	4.789	0	1	GJAF	
COc1cccc([C@]2(/C=C/N(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587510139	FQHXHHKXCQQCLX-XXFRDUSWSA-N	377.484	4.510	0	1	GJAF	
C[C@@H]1Cc2cc(F)ccc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587568541	DYTIXVXSYPEDIS-GQIHDASDSA-N	376.383	4.581	0	1	GJAF	
CC(C)(C)[C@]1(c2ccsc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587611606	GXGLGAYBYFZCAC-VGOFRKELSA-N	395.480	4.939	0	1	GJAF	
Cc1nn(C)cc1C(=O)c1c(C(F)(F)Cl)[nH]c2ccc(F)c(Cl)c12	587628476	LPJAOUWRMCLOID-UHFFFAOYSA-N	376.165	4.521	0	1	GJAF	
Cc1cccnc1[C@]1(C(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21	587767923	BUZLXNYRNQIEBQ-BFUOFWGJSA-N	377.301	4.725	0	1	GJAF	
CC(C)Oc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587791114	IIFRWCXFUCWXEH-BLVKFPJESA-N	378.285	4.999	0	1	GJAF	
COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)cc1C	587810898	YICFIHVFZWGTNU-JEOXALJRSA-N	394.284	4.537	0	1	GJAF	
COC(=O)c1ccc2nc(-c3cccc(-c4ccc(OC)cc4)c3)[nH]c2c1OC	587936611	WCXVCZHFEZZXPX-UHFFFAOYSA-N	388.423	4.701	0	1	GJAF	
Cc1ccccc1-n1c(SCc2ccccc2Cl)nc2nncc-2c1O	618007514	QSQPPUTWTOFGSC-UHFFFAOYSA-N	382.876	4.727	0	1	GJAF	
COC(=O)C[C@H]1Cc2ccccc2[C@H](CCN2CCC(c3ccccc3)CC2)O1	1772647395	FMXAKFKRYBIZNH-VWNXMTODSA-N	393.527	4.502	0	1	GJAF	
O=C(O)c1ccc(Nc2nc(-c3cc(Br)ccc3O)cs2)cc1	1857543864	NTSMPYCAGYTGOY-UHFFFAOYSA-N	391.246	4.720	0	1	GJAF	
C[C@@H](C1CC1)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1	1911572085	QOGKRXITSJVXCI-RNODOKPDSA-N	385.305	4.591	0	1	GJAF	
O=[S@]1C(=c2ccc(=C3Sc4ccccc4S3)cc2)Sc2ccccc21	1620159	ADPFMKNCLZCAMG-VWLOTQADSA-N	396.583	4.630	0	1	GJAF	
C[C@H]1CCCCN1C(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12	2937936	PZPVSDAOSDDFQY-HNNXBMFYSA-N	380.875	4.659	0	1	GJAF	
CC[C@@H](Cc1ccc(OC)c(CNCc2ccc(C(F)(F)F)cc2)c1)C(=O)O	12358323	NPTBJNPCVZGQQD-INIZCTEOSA-N	395.421	4.657	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	33820923	ORVKCJUXPZHSHU-MPIMAAFCSA-N	386.532	4.959	0	1	GJAF	
C[C@@](O)(COC(=O)c1ccccc1)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1	34801508	KZMYBGZNCDFJBP-GOSISDBHSA-N	397.780	4.905	0	1	GJAF	
CCOC(=O)CCN1c2c(ssc2=O)Sc2ssc(=S)c21	39180553	XFJSWJVXKWNCHP-UHFFFAOYSA-N	395.599	4.578	0	1	GJAF	
CC(C)(C)c1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)no1	40977274	ZPMCQPHGBGPKNX-UHFFFAOYSA-N	378.835	4.859	0	1	GJAF	
CCOc1ccccc1NC(=O)Nc1ccc2c(c1)CCN(C1CCC1)CC2	45230223	STDLBFWCOOZDIM-UHFFFAOYSA-N	379.504	4.682	0	1	GJAF	
NCc1ccc(-c2cccc(CNC3CCN(Cc4ccccc4)CC3)c2)cc1	45303054	UUUNCXXDCIAQIE-UHFFFAOYSA-N	385.555	4.567	0	1	GJAF	
Cc1ccc(-c2c(S(=O)(=O)c3ccccc3)cnc3nc4ccccc4n23)cc1	45497658	SWZBYYPWDDBNDZ-UHFFFAOYSA-N	399.475	4.691	0	1	GJAF	
CCCCc1ccc(-n2nc3cc(Cl)c(C(=O)NC(C)(C)C)cc3n2)cc1	72134149	MXZQLBKWPMKXCP-UHFFFAOYSA-N	384.911	4.945	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1ccc(O)c(OC)c1)n2CCCCC	82186202	NDBBQTRTIYYZBR-UHFFFAOYSA-N	397.523	5.000	0	1	GJAF	
CC(=O)C[C@@H](C)c1ccc(OC2CN(c3ncc(C(F)(F)F)cc3F)C2)cc1	96172949	HIULIQDLEAUJAN-GFCCVEGCSA-N	396.384	4.590	0	1	GJAF	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2)N1Cc1ccccc1	96579913	CXXMITPJMNSSPY-ZCYQVOJMSA-N	396.490	4.857	0	1	GJAF	
O=C(/C=C/c1ccc(Cl)cc1)Oc1cc(CCc2ccccc2)oc(=O)c1	103278645	JMRMQCIZJTYXAB-UKTHLTGXSA-N	380.827	4.697	0	1	GJAF	
CCC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@@H](CC)c2ccccc2)cc1	145098006	RRSQDEVNSYGSND-TZYHBYERSA-N	383.532	4.845	0	1	GJAF	
O=C(Nc1ccccc1F)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1	166845651	SCOVCMHGKVRUDC-UHFFFAOYSA-N	375.403	4.626	0	1	GJAF	
CC[C@@H]1C(c2ccc3nc(-c4ccc(OC(C)C)cc4)oc3c2)=NNC(=O)[C@@H]1C	168929215	CPCWVBDHQQIUBT-KDOFPFPSSA-N	391.471	4.778	0	1	GJAF	
O=C1/C(=C/c2ccccc2)N=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N12	169319697	QXFPUDQMNSTXFQ-MOSHPQCFSA-N	397.865	4.977	0	1	GJAF	
Cc1cnc(-c2ccccc2C2CCC2)nc1NCc1ccc(-n2ccnn2)cc1	299821831	MNNNIKGTZLITAR-UHFFFAOYSA-N	396.498	4.912	0	1	GJAF	
O=C1O[C@H](c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)Cc2ccccc21	586989972	BOCAZJMSGIYNAU-NRFANRHFSA-N	393.398	4.606	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc2c1	587064162	CAJPFNVHXWOFBA-UHFFFAOYSA-N	382.803	4.842	0	1	GJAF	
Oc1c(Br)ccc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c12	587131438	ICZPNPXJMDTFTB-UHFFFAOYSA-N	379.204	4.913	0	1	GJAF	
Cc1c(Br)cnc2[nH]c(-c3cccnc3NCc3ccccc3)nc12	587229991	PCUIOGSVRYRTQA-UHFFFAOYSA-N	394.276	4.703	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3ncccc32)[C@@H]1c1ccc(F)cc1	587350927	YWKAGQKQGLFKML-GGAORHGYSA-N	375.399	4.517	0	1	GJAF	
COC(=O)c1cccc(-c2ccccc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587401402	XOBYMSPXQRLIEO-JOCHJYFZSA-N	387.435	4.737	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1sc(Nc4ccccc4)nc1C)[C@@H](C2)C3=O	587449110	FBRDZKLXCRDIME-AOMKIAJQSA-N	392.480	4.867	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Sc3ncccn3)o1)CC2=O	587490381	GDMLJWWAJHNYNX-KRWDZBQOSA-N	382.441	4.585	0	1	GJAF	
CCCn1nc(C)c(Cl)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587545074	GNWYWOBYZUDBFW-IIBYNOLFSA-N	398.846	4.663	0	1	GJAF	
Nc1ccc2c(c1)CCCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587579474	NTKSBUPCSBYUTD-XUZZJYLKSA-N	387.435	4.558	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccn1)C1CCCC1	587587162	LIHOLCWRYWYIJF-XUZZJYLKSA-N	387.435	4.835	0	1	GJAF	
Cc1oc2c(c1C)[C@@]1(CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587618296	UEUHSGVEBMFZJO-NZQKXSOJSA-N	376.408	4.795	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(F)c1	587726426	XIZGEQHMBJIPPY-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F	587726673	YRGHTELIONLVIJ-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
COCCCc1ccccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587791439	INGGUZGMUYREHO-RBZFPXEDSA-N	392.312	4.791	0	1	GJAF	
COc1cccc2c1[C@]1(CCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587808012	MSSBEOTWVHHZDA-FKIZINRSSA-N	390.296	4.711	0	1	GJAF	
COc1ccc(-c2c(C)c(C)c(C)n2-c2cc(OC)c(OC)c(OC)c2)cc1O	653816974	JUSROZVOWWDNND-UHFFFAOYSA-N	397.471	4.810	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@H]1c1ccccc1OCC(F)F	962375010	QJNNFOYQDXMPTM-OAQYLSRUSA-N	388.483	4.878	0	1	GJAF	
CC(=O)Nc1c([C@@]2(C)c3c(F)cccc3C[C@H]3CCCN32)oc2ccccc12	963113241	SOKHKOUCJWKRKG-WAIKUNEKSA-N	378.447	4.814	0	1	GJAF	
Cc1cccc([C@]2(CCc3ccc(F)cc3)NCCc3c(C(=O)O)cccc32)c1	963124351	PMKSOHFNKZVBGZ-VWLOTQADSA-N	389.470	4.854	0	1	GJAF	
COC[C@H]1CCCCN1C(=O)c1ccc2oc(CCCc3ccccc3)nc2c1	12702830	JXXAXBSNOJUDFU-HXUWFJFHSA-N	392.499	4.644	0	3	GJAF	
Cc1ccc(N(Cc2cccc(C(F)(F)F)c2)C[C@@H](O)C(F)(F)F)cc1	13490870	PWNNIAOUGAYQKY-MRXNPFEDSA-N	377.328	4.944	0	1	GJAF	
CCC(=O)C(CCCCCCOc1ccc(C(C)=O)cc1OC)C(=O)CC	32138842	LMEBYQWZLNITNJ-UHFFFAOYSA-N	376.493	4.802	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)C3=C[C@H](O)[C@@]21C	33820917	IUOBSXJKRQJWKZ-CWOLSPAPSA-N	388.548	4.606	0	1	GJAF	
O=C1OC2(CCCC2)C2=C1[C@H](c1cccc(Cl)c1)c1cc3c(cc1N2)OCO3	40423476	XQWSOODVERIBGU-GOSISDBHSA-N	395.842	4.750	0	1	GJAF	
O[C@H]1Cc2ccccc2C12CCN(Cc1ccc3[nH]c4ccccc4c3c1)CC2	82158345	YFFSPSDGYBLKMB-VWLOTQADSA-N	382.507	4.772	0	1	GJAF	
COc1ccccc1C1=C(C)CN(C(C)(C)c2nc3ccccc3s2)C1=O	103199098	IZJWQGISAGPNLP-UHFFFAOYSA-N	378.497	4.856	0	1	GJAF	
CN(C)CCCN(C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253637332	FMTFZYKYVZBISL-WRCSWQNBSA-N	388.640	4.562	0	1	GJAF	
CN1CCc2c(sc(N)c2-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)C1	587208498	SHBXFRUKLBIGDO-UHFFFAOYSA-N	397.503	4.745	0	1	GJAF	
C[C@@]1(c2c(N)cc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328092	AUGDEPCWXIAPOT-SIKLNZKXSA-N	399.368	4.666	0	1	GJAF	
C[C@@]1(COc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587347591	LNTPFNTVKLVBIQ-GMAHTHKFSA-N	378.399	4.728	0	1	GJAF	
COc1cc2c3c(c1)OC(c1cccc(F)c1)(c1cccc(F)c1)[C@@H](C2)C3=O	587426559	DPULKFZABMXLSA-IBGZPJMESA-N	378.374	4.665	0	1	GJAF	
CC(C)[C@]1(Cc2cccnc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587777918	JWBXIRBRTIKMPW-DJJJIMSYSA-N	377.301	4.611	0	1	GJAF	
CCCCO[C@@H]1C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C1(C)C	587812981	SSQXKTWXDCBAQP-OEPMTFCVSA-N	384.333	4.933	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(O)cc1	587858934	PURDXZOSJJFEQW-UHFFFAOYSA-N	377.227	4.650	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nc3c(s2)CCCC3)N1	587859345	WBPDKVQYYIEHJR-XTZNXHDOSA-N	395.341	4.721	0	1	GJAF	
O=C([C@@H]1CCCN(CC2CCCCC2)C1)n1nc2cc1Oc1ccc(F)cc1-2	587876386	RVVCGJSFLXAXRQ-MRXNPFEDSA-N	383.467	4.727	0	1	GJAF	
CC(C)CCOc1cc2nc(C[C@H]3CCC(=O)[C@@H]3C)[nH]c2cc1Br	587963561	OQOBNZCFCIDBSD-CHWSQXEVSA-N	393.325	4.908	0	1	GJAF	
CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1	1772590248	AINKQRBPBUTJRM-UHFFFAOYSA-N	377.835	4.752	0	1	GJAF	
Cc1csc(NC(=O)N2CCC(CNc3ccccc3C(F)(F)F)CC2)n1	1857648368	UQJNIPXIEPKZOU-UHFFFAOYSA-N	398.454	4.826	0	1	GJAF	
COc1ccc(-c2coc3cc(OCC=C(C)C)cc(O)c3c2=O)cc1OC	1857760082	LJSZZGXUGKBJHC-UHFFFAOYSA-N	382.412	4.528	0	1	GJAF	
C[C@H](c1cccs1)N(C)C(=O)CCc1nnc(CCC2CCCCC2)o1	12749853	RQEUFHOJAPAUCA-OAHLLOKOSA-N	375.538	4.796	0	3	GJAF	
C[C@@]1(C(=O)Nc2cccc3ccccc23)CCN1C(=O)Cc1ccccc1Cl	61908964	GMHCBHOFNDQGJE-QHCPKHFHSA-N	392.886	4.665	0	3	GJAF	
CCCC(=O)c1cnc2c(CC(=O)OC)cccc2c1Nc1ccccc1C	13742226	VSUOXSWFKSXGOS-UHFFFAOYSA-N	376.456	4.985	0	1	GJAF	
CC(C)=CC(=O)[C@@]12Oc3c(oc4cccc(C)c34)[C@@H](O1)[C@H]1[C@H](CC[C@H]1C)[C@]2(C)O	14854137	CMCUAFWLFKBJIT-QKNGGJFNSA-N	396.483	4.850	0	1	GJAF	biogenic
O=c1cc(-c2cccc(Br)c2)oc2ccc(Br)cc12	29545001	UIPGLQFPZVUUQW-UHFFFAOYSA-N	380.035	4.985	0	1	GJAF	in-vivo
CC(=O)NCC(CCN1[C@@H](C)CCC[C@H]1C)(c1ccccc1)c1ccccc1	29548452	ZCSGMLMXLUHPPV-OYRHEFFESA-N	378.560	4.762	0	1	GJAF	
COc1cc2c(C(=O)c3cccc(O)c3)nccc2cc1OCc1ccccc1	38231390	ZPJJSASBDJCNOM-UHFFFAOYSA-N	385.419	4.759	0	1	GJAF	
CC(=O)c1cccc(-c2cc(NCc3ccc(OC(F)(F)F)cc3)ncn2)c1	82161580	UEGWKGPRXOKKOW-UHFFFAOYSA-N	387.361	4.857	0	1	GJAF	
COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4[C@H](C)[C@@H]4[C@@H](C2)N(C)CC[C@]341	100902621	CQDVKAKVXRIKJR-NZMXPMISSA-N	386.495	4.542	0	1	GJAF	
O=S(=O)(c1ccccc1)N(Cc1cccnc1)c1cc2ccccc2s1	115231703	OBYNEYXVLCMVPL-UHFFFAOYSA-N	380.494	4.692	0	1	GJAF	
OCCCCCOc1cc(Cl)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2	144830281	CNQZCJOIUJPHOE-SFHVURJKSA-N	386.797	4.660	0	1	GJAF	
CCOc1nn(-c2ncc(CC)cn2)c(C)c1Oc1ccc(C(F)(F)F)cc1	299869232	UHQLZMBELSJPQT-UHFFFAOYSA-N	392.381	4.743	0	1	GJAF	
Cc1ccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2c1C	586960314	OMLDAFQGZZOCMO-HSZRJFAPSA-N	391.334	4.683	0	1	GJAF	
CC(=O)c1c(C)[nH]c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1C	586989648	NTXWQRVHIQCVAV-UHFFFAOYSA-N	382.419	4.966	0	1	GJAF	
Cc1ccc2c(ccc3nc([C@@H]4CCCC[C@H]4NC(=O)OC(C)(C)C)[nH]c32)n1	587235393	KZASUDZBLYUFCL-HZPDHXFCSA-N	380.492	4.970	0	1	GJAF	
Cc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1C	587239385	JZBLUSYOMHUONJ-FMKFIRIRSA-N	399.535	4.735	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCN(c3ccccc3)C2)[C@H]1c1ccc(F)cc1	587343293	JIYOCRVWXDCKJP-LADGPHEKSA-N	389.426	4.539	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccc(F)c(F)c1)(c1ccccc1)O2	587384990	KUQNHMOZGOKCOX-HSZRJFAPSA-N	379.406	4.959	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCc1ccccc1)([C@@H]1CCCNC1)CC2=O	587479865	DBEPAPRKRZZVGU-KBMIEXCESA-N	393.527	4.681	0	1	GJAF	
C[C@]1(c2ccc(N3CCCC3=O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587512541	DZDDVUFGGRBHTM-XMMPIXPASA-N	375.468	4.573	0	1	GJAF	
C[C@H](OC(=O)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3)c1ccccc1	587522961	MDSMLIAJBVRMCC-UPCLLVRISA-N	378.468	4.984	0	1	GJAF	
Cn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(F)cc21	587568327	HOWKPYIVOGMMNT-NZQKXSOJSA-N	389.382	4.726	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1cc[nH]c1	587591819	XBTGWPRUMMVOSG-QPPBQGQZSA-N	383.403	4.626	0	1	GJAF	
O=C(c1ccccc1)c1c(C(F)(F)Br)[nH]c2c(C(=O)O)cccc12	587639193	XLNDJZWZTXLBJM-UHFFFAOYSA-N	394.171	4.541	0	1	GJAF	
Cc1c(Cl)ccnc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587693684	NRWVTYRBKYFSLR-XYZCENFISA-N	383.692	4.743	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)cc(C(=O)O)c2)N1	587704489	UYSSCVLUSMSJDT-PWJLMRLQSA-N	398.659	4.563	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3c(F)ccc(F)c32)N1	587729280	GKDDQFDVVSZOEQ-NIVTXAMTSA-N	382.223	4.590	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3cc(F)ccc3[nH]2)N1	587729298	GUSOIBFROPHUFE-DYBLOJMWSA-N	377.232	4.832	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3cc(F)ccc32)N1	587734437	RJWIEWOHLBBNBT-NSPYISDASA-N	378.260	4.841	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3ncccc3c2)N1	587777412	HJZRSMUDTCTWPZ-ODXCJYRJSA-N	385.280	4.934	0	1	GJAF	
CC(C)Oc1ccccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587798414	ZXNFIQKIKGLYST-CWTRNNRKSA-N	378.285	4.999	0	1	GJAF	
COc1cc2c(cc1[C@@H]1N[C@H](C)Cc3cc(Br)c(F)cc31)CCC2	587805423	DYOARJAVWYVWGR-BIBXISHDSA-N	390.296	4.709	0	1	GJAF	
COc1cccc2c1CCC[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587808654	OCQGLKCRPPFNFD-YUNKPMOVSA-N	390.296	4.711	0	1	GJAF	
Oc1cc(F)c([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1F	962650084	YDDTYUFLPCPCOJ-HOYKHHGWSA-N	392.449	4.507	0	1	GJAF	
Brc1ccc2[nH]cc(-c3ccnc(NCc4ccccc4)n3)c2c1	1857538331	UCPUGOCQHNMFBC-UHFFFAOYSA-N	379.261	5.000	0	1	GJAF	
CCOc1ccc(-c2c[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1Cl	1857564543	ZZXWVULPNAMJSC-UHFFFAOYSA-N	388.851	4.822	0	1	GJAF	
O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)O[C@H](C1CCCCC1)C2	72136679	LWQXCNBRBXZHDG-RDJZCZTQSA-N	376.909	4.697	0	3	GJAF	
CC1(C)OC(=O)C2=C(C[C@H](CCc3ccccc3)O[C@H]2c2ccc(F)cc2)O1	199365794	IRVSUOZXLIPKPU-RXVVDRJESA-N	382.431	4.852	0	3	GJAF	
CNCCCCCCN1CCc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1	13743911	VUYOCXNTVLFCAE-NRFANRHFSA-N	386.967	4.815	0	1	GJAF	
COc1ccc(Cn2c3c(c4ccc(C)cc4c2=O)CCOc2ccccc2-3)cc1	40876619	KTZWRGIZZAGSBE-UHFFFAOYSA-N	397.474	4.969	0	1	GJAF	
Clc1ccc(-n2nnc(-c3cc4ccccc4nc3Cl)n2)cc1Cl	64573826	KXCFRPDXUQYKGH-UHFFFAOYSA-N	376.634	4.838	0	1	GJAF	
Cc1cccc(-c2nc(N(C)CC(C)C)ncc2C(=O)N2C[C@@H](C)C[C@H](C)C2)c1	82160152	GNNAIHWNSTYLQL-OALUTQOASA-N	394.563	4.662	0	1	GJAF	
CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3C)cc1	100760030	TXODNKQQNPHMMZ-BKFWDETESA-N	391.559	4.932	0	1	GJAF	
FC(F)Oc1ccc(Cl)cc1[C@@H]1C=C(c2cccs2)Nc2ncnn21	102799838	SRRVBFUSLNVGMU-LBPRGKRZSA-N	380.807	4.650	0	1	GJAF	
CCOC(=O)Nc1ncc(Sc2ccccn2)cc1Oc1cccnc1CC	299819146	BKDVUELBMZELAB-UHFFFAOYSA-N	396.472	4.946	0	1	GJAF	
Cc1ccc([C@H](C)[C@@H](O)c2nc3c(Cl)c(Br)cnc3[nH]2)cc1	586890466	PRWJUZXYMBFACZ-LKFCYVNXSA-N	380.673	4.519	0	1	GJAF	
O=C1O/C(=C/c2nc3cc(Cl)cc(Br)c3[nH]2)c2ccccc21	586906105	JIPBTRLDTKLGQI-NTUHNPAUSA-N	375.609	4.647	0	1	GJAF	
C[C@H](SCc1ccccc1)c1nc2cc(I)cnc2[nH]1	586962219	CFKBEYADDCEYAA-JTQLQIEISA-N	395.269	4.557	0	1	GJAF	
Cc1ncc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c(C)c1Br	586978787	HOERRBYCHAJCOP-UHFFFAOYSA-N	386.171	4.903	0	1	GJAF	
FC(F)(F)C(F)(F)c1cc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2cn1	587015819	BWDOSKNGKSJNRN-JTQLQIEISA-N	390.337	4.587	0	1	GJAF	
O=C1CCc2cc3nc(-c4csc(-c5ccc(Cl)cc5)n4)[nH]c3cc2N1	587016072	ONXFWYATCPCFKP-UHFFFAOYSA-N	380.860	4.892	0	1	GJAF	
FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2cnc(Cl)cc2[nH]1	587091758	NYYWPXGMDVSFTQ-UHFFFAOYSA-N	396.678	4.633	0	1	GJAF	
Cc1cc(C)n([C@@H]2CCc3c(nc4cccc5c4c3-c3ccccc3C5=O)C2)n1	587104706	HTCNYNPSAFHHIA-MRXNPFEDSA-N	379.463	4.990	0	1	GJAF	
Cc1c(Br)ccc2nc(-c3cc(Br)cnc3F)[nH]c12	587177945	IFHIGGYVYVKXQL-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
C[C@@]1(CCc2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587353895	OCIWRVKFSUHDJA-VWNXMTODSA-N	392.426	4.987	0	1	GJAF	
CCCOc1c(Cl)cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC	587421407	LSWDKKJZDCMAPJ-JLTOFOAXSA-N	388.847	4.635	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1c(C)nn(C)c1C)CC2=O	587477917	VVNQKUIBTONKAD-XMMPIXPASA-N	390.483	4.604	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Br)cc1	587544312	KFPVEFFAGKLKNM-YLJYHZDGSA-N	397.224	4.858	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccn1Cc1ccccc1	587577220	MXYLPVZOARRVDZ-RCZVLFRGSA-N	397.430	4.945	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cc(Cl)c(N)cc32)N1	587702879	XCFIRKALAZRHQD-LZVRBXCZSA-N	395.703	4.548	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CSCCc3ccccc32)N1	587855592	JQRZUDLOTIWIJY-HXPMCKFVSA-N	392.337	4.655	0	1	GJAF	
Fc1ccc2[nH]nc([C@@H]3c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)c2c1	962636636	IYHDVLYSMMJHNY-CPJSRVTESA-N	398.485	4.538	0	1	GJAF	
Cc1cc(C)nc(NC(=O)C[C@@]2(C)NCCc3cc(-c4ccccc4)ccc32)c1	962661322	CFRPIWAYSQOXET-RUZDIDTESA-N	385.511	4.755	0	1	GJAF	
CCn1c([C@]2(C)NCCc3cccc(-c4ccccc4)c32)nc2c(O)cccc21	962672069	VNXJONKOIDJJDT-RUZDIDTESA-N	383.495	4.838	0	1	GJAF	
CCC[C@]1([C@@H](C)CC)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21	963177133	IAGJCOGZJRUDIP-SIMVJXQJSA-N	377.834	4.999	0	1	GJAF	
CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]3COC(=O)[C@@H]3CC[C@H]12	2356812463	BJTMSOORJUHSMU-BJRHUZOTSA-N	376.537	4.752	0	1	GJAF	
CCCCc1nc(CCCC)n(Cc2ccc(-n3cccc3C(=O)O)cc2)n1	1534279	SBXXAKWKEXKGDW-UHFFFAOYSA-N	380.492	4.501	0	1	GJAF	
C[S@](=O)c1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1	8536376	RWCZEVLEBFONQN-HHHXNRCGSA-N	377.444	4.682	0	1	GJAF	
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=C/C=C/CCN)CC[C@]12O	13809021	CFQQWIGJDYSXSJ-RNKMVQNQSA-N	387.608	4.582	0	1	GJAF	
CCOC(=O)c1ccc(Cl)cc1NC(=O)c1ccccc1Br	28956583	VKUOFWFFEXTKAB-UHFFFAOYSA-N	382.641	4.532	0	1	GJAF	
Cc1ccc2c(c1C)CN(C(=O)N(C)C)C[C@@H]2c1cccc(C(F)(F)F)c1	40556706	RJUJNSAEJUXDQW-LJQANCHMSA-N	376.422	4.951	0	1	GJAF	
Cn1ccc2ncnc(Oc3ccc(NC(=S)Nc4ccccc4)cc3)c21	64437003	SJZNSBRUTSNXEG-UHFFFAOYSA-N	375.457	4.570	0	1	GJAF	
CC1=Nc2ccc(Cl)cc2[C@H](c2ccc(O)cc2)N1CCN1CCCCC1	72124648	GWFSDJILIFKUIA-QFIPXVFZSA-N	383.923	4.986	0	1	GJAF	
CCSc1nc(-c2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)[nH]1	95603517	PXJLUIRGUUDPMI-UHFFFAOYSA-N	392.933	4.913	0	1	GJAF	
CCCCN(C(=O)c1ccccc1OCc1ccccc1)[C@@H]1CCC[C@H](N)C1	96286345	RTRHTCWGEOBUPY-LEWJYISDSA-N	380.532	4.778	0	1	GJAF	
Cc1cccc(-c2nc(-c3ccc([S@](C)=O)cc3)[nH]c2C2=CCOCC2)c1	96923868	YICIDIWXXPLPQY-HHHXNRCGSA-N	378.497	4.593	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCC(=O)N1Cc1cccc(-c2nccs2)c1	167114257	WGNLFQZODGJQMF-QGZVFWFLSA-N	394.496	4.691	0	1	GJAF	
O=C(c1ncc(-c2ccccn2)o1)[C@H]1COc2cc(Oc3ccccc3)ccc2C1	169336445	KTRKLISDHZZCIZ-QGZVFWFLSA-N	398.418	4.963	0	1	GJAF	
COC(=O)C1=C(C)N=C2C[C@@H](C)CC(=O)[C@@H]2[C@@H]1c1ccc(-c2ccccc2)cc1	169728323	AYYPLSZKGYXRJW-ZYNUUPFYSA-N	387.479	4.954	0	1	GJAF	
Nc1cnc(-c2ccc(C3CCC3)c(OCc3cccc(F)c3F)c2F)cn1	212111369	XGFUIVWAZNDUED-UHFFFAOYSA-N	385.389	4.990	0	1	GJAF	
CCCC[C@@H]1CN2[C@H](CC[C@H](C)[C@@H]2c2ccc(Br)cc2)C(=O)O1	253947005	DGYXEKWZWITCNQ-OKDNKWQNSA-N	380.326	4.706	0	1	GJAF	
COc1ccc(CNCCCCN2CCC(Cc3ccccc3)CC2)cc1OC	299857321	MZAVKGDSSQMEGG-UHFFFAOYSA-N	396.575	4.528	0	1	GJAF	
Clc1ccccc1-c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12	473084156	FPENQVXQIUJGIO-UHFFFAOYSA-N	377.879	4.671	0	1	GJAF	
Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c1	473126185	ZLFSUJIJDQZAKV-QKDCVEJESA-N	390.405	4.737	0	1	GJAF	
Cc1ccc(-c2csc3ncnc(SCc4nc5cncnc5[nH]4)c23)cc1	587037520	FRZTXKSHPWBPQO-UHFFFAOYSA-N	390.497	4.625	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1	587040171	GFHQPUMVSLSIFY-FGZHOGPDSA-N	399.519	4.740	0	1	GJAF	
COc1cc2nc(-c3cc(Cl)c(OCC(C)C)c(OC)c3)[nH]c2cc1OC	587045881	IDSYVEVIPBXASK-UHFFFAOYSA-N	390.867	4.944	0	1	GJAF	
FC(F)(F)c1cc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2cn1	587085199	MWHIJQRCNUOALJ-UHFFFAOYSA-N	375.741	4.754	0	1	GJAF	
Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2cc3cn[nH]c3cc2[nH]1	587121986	OOYGXKKTZZJLRZ-UHFFFAOYSA-N	383.333	4.861	0	1	GJAF	
CCCCOc1cc2nc(-c3ccc(F)c(N)c3)[nH]c2cc1Br	587139543	OGCVQZJAUACICK-UHFFFAOYSA-N	378.245	4.893	0	1	GJAF	
Nc1cc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2cc1N	587158661	JAZSBUIRVGDHIN-IBGZPJMESA-N	382.826	4.688	0	1	GJAF	
Nc1cncc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c1	587254087	LIQNKWRMGVGWIL-UHFFFAOYSA-N	395.260	4.549	0	1	GJAF	
CC(C)(Br)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587321044	HWGDYTYLKUSUGB-VQIMIIECSA-N	393.252	4.822	0	1	GJAF	
CC1(C)[C@H]2CC[C@@]1(C)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C2=O	587348794	FDONRSRJAVGNCP-QOYWPIMFSA-N	394.442	4.654	0	1	GJAF	
O=C1C[C@@H](c2ccc(Cl)cc2-n2cncn2)Oc2c1ccc1c2CCCC1	587504620	XLBJPICRDSSLPG-FQEVSTJZSA-N	379.847	4.506	0	1	GJAF	
CC(C)(C)OC(=O)N1CC2(CC([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)C2)C1	587518116	AZWLGWKRTZIPOD-FQEVSTJZSA-N	397.515	4.546	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCOc1ccc(Cl)cc12	587552882	SXVRFIMEVMHLGI-SIKLNZKXSA-N	394.810	4.685	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(F)(F)F)cn2)N1	587710175	BYRJBYXVUNOYQN-AYVTZFPOSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3cnccn3)cc2)N1	587772711	GFTSDWMVYFQGNA-ODXCJYRJSA-N	398.279	4.669	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(C)(C)C)(C2CC2)N1	587813368	BWIVDKOWOWAYQW-NSPYISDASA-N	382.317	4.733	0	1	GJAF	
CC(=O)c1ccccc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587815415	MLJXADLGVJXJPN-WYRIXSBYSA-N	376.269	4.589	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@](C)(O)C[C@@H]2C[C@H]3CC[C@H]2C3)N1	587824440	BTKZXKNQRBDYCD-CAKMUELPSA-N	396.344	4.741	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1nccc3ccc(Cl)cc13)N(C)[C@H](C)C2	962619542	DKNYQEGNTAHDNB-LRTDBIEQSA-N	382.891	4.871	0	1	GJAF	
COc1cc2oc(=O)cc(-c3ccccc3)c2cc1OC(=O)Cc1cccs1	1772584248	BWDJVEGBNFTYRV-UHFFFAOYSA-N	392.432	4.678	0	1	GJAF	
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc(F)ccc1F	1857578286	HKDWHBNHNQEUKW-UHFFFAOYSA-N	393.861	4.565	0	1	GJAF	
CCC/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1OC	1857633136	RVGNWLVQXNAQOM-BJMVGYQFSA-N	388.471	4.627	0	1	GJAF	
CCOc1ccccc1C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1ccc(C)cc1	1377660	JGAWFJYBDNGPCX-VXKWHMMOSA-N	392.543	4.709	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccccc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1	4275077	AJWFCCXVNFJJNW-RJGXRXQPSA-N	394.515	4.550	0	1	GJAF	
CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2-c1ccccc1Cl	6051755	OUAAWVAWPJDLHZ-UHFFFAOYSA-N	381.819	4.819	0	1	GJAF	
OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(Cc2ccc(F)cc2)CC1	13553176	XBKCYKJENSQQQL-UHFFFAOYSA-N	387.804	4.982	0	1	GJAF	
COc1ccc(C(C)C)cc1[C@H]1COC[C@]2(C1)OCCN[C@H]2c1ccc(F)cc1	26505741	NLFWNEAIQORVAC-YGOYIFOWSA-N	399.506	4.562	0	1	GJAF	
N=C(Cc1ccc2ccccc2c1Cl)N1CCC(O)(c2ccccc2)CC1	29467616	LBTLYMLEOPUIKR-UHFFFAOYSA-N	378.903	4.997	0	1	GJAF	
COc1cc(NCCCCCCN2C[C@H](C)O[C@H](C)C2)c2nccc(C)c2c1	29561426	LBKDDFIUFDHNJA-KDURUIRLSA-N	385.552	4.633	0	1	GJAF	
COc1ccccc1-n1c(C)nc2cc(C(=O)N3CCc4ccccc43)ccc21	50539006	SRRZRDUKBFEYOC-UHFFFAOYSA-N	383.451	4.545	0	1	GJAF	
Cc1nc(-c2ccccc2)oc1-c1ccc2ncnc(NCc3ncc[nH]3)c2c1	64664375	SSONSSSFMAFGAP-UHFFFAOYSA-N	382.427	4.595	0	1	GJAF	
COc1cc([C@@H](O)c2cccc(-c3cc4ccccc4[nH]3)c2)cc(OC)c1OC	113804888	CZRCZPDGOKBZFR-QHCPKHFHSA-N	389.451	4.942	0	1	GJAF	
Cc1ccc(-c2ccc3[nH]c(-n4[nH]c(C)c(Cc5ccccc5)c4=O)nc3c2)cc1	169320276	ALDOGXGGBNMTKN-UHFFFAOYSA-N	394.478	4.917	0	1	GJAF	
C[C@@H]1CC2=CCC[C@@H]2[C@@]2(O1)C(=O)N(CC1CC1)c1cccc(Br)c12	169334233	DQALSQORJDZWEX-RAJNIJHNSA-N	388.305	4.546	0	1	GJAF	
Cn1c2ccccc2c2cc(CCOc3nccnc3-c3ccc(F)cc3)cnc21	169337405	JVMLSZUJYQYGHY-UHFFFAOYSA-N	398.441	4.944	0	1	GJAF	
Cc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccccc3)cc2)cc(Cl)n1	261101996	GOHKADMJFZZDCS-IBGZPJMESA-N	394.858	4.656	0	1	GJAF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc4c(cc3[nH]2)CCC(=O)N4)cc1	586881894	ZANZSZRFGABIPL-UHFFFAOYSA-N	397.434	4.788	0	1	GJAF	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ccc3c(c2[nH]1)CCCC3	586974965	ZGRMTYYKCTUKTI-FQEVSTJZSA-N	379.529	4.552	0	1	GJAF	
COc1cc2nc(COc3ccc(Cl)cc3Br)[nH]c2cc1C	586978246	YCWKWZPFDGYUIG-UHFFFAOYSA-N	381.657	4.875	0	1	GJAF	
FC(F)(F)c1cnc2[nH]c([C@H]3CCCN3Cc3ccc(Cl)cc3)nc2c1	587074704	VSQIILWYMQVXHJ-OAHLLOKOSA-N	380.801	4.967	0	1	GJAF	
Fc1ccc(/C=C\c2nc3ccc(I)cc3[nH]2)c(F)c1	587149038	LOVMIVRRTBORCC-KXFIGUGUSA-N	382.151	4.616	0	1	GJAF	
COc1cccc(-c2c(CCNC(=O)C3CC3)cnc3c2oc2ccccc23)c1	587363939	XKSUALJJZQUMOT-UHFFFAOYSA-N	386.451	4.725	0	1	GJAF	
CCC[C@H](N1CCCC1)[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587397249	YTPHYQZXOUQSRN-UPVQGACJSA-N	378.516	4.702	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(C(F)(F)F)nn1C1CCCC1)[C@@H](C2)C3=O	587423139	RFOVARUEUYYWQF-ORAYPTAESA-N	392.377	4.514	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(NC(=O)OC(C)(C)C)cc1)[C@@H](C2)C3=O	587433806	WTIRGECSIREOPY-GAJHUEQPSA-N	395.455	4.705	0	1	GJAF	
CCCCS(=O)(=O)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587531751	LWJMWODALPDQIG-QFIPXVFZSA-N	398.524	4.846	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(O)cc2ccccc12	587611857	UKHIMJHVUDATRO-XUZZJYLKSA-N	384.387	4.954	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccoc2Br)N1	587686588	WSONKAUKWBKQIF-CPFSXVBKSA-N	389.062	4.567	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)nc3ccccn23)N1	587706941	STXWSYSSMSYVNO-PSLIRLAXSA-N	394.675	4.513	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C2=Cc3ccccc3OC2)N1	587836840	XWAZCNBCWWMCQN-MPBGBICISA-N	388.280	4.814	0	1	GJAF	
CSc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587845597	NSOBEJSDEXZGPG-VVVCHXIZSA-N	382.298	4.639	0	1	GJAF	
Cc1nc2scc(C)n2c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587854854	HHAMVKQGSHOAEF-AYVTZFPOSA-N	394.313	4.538	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)NCc1ccco1	587859820	JVDGWRDHOQZIHI-UHFFFAOYSA-N	380.231	4.607	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1csc(C)n1	587861169	LKNZEOKSXVZGIT-UHFFFAOYSA-N	382.272	4.709	0	1	GJAF	
CNC(=O)c1cc(Oc2ccc3ccc(C(=O)Oc4ccccc4)cc3c2)ccn1	1772644559	VADZJBONSVEZTL-UHFFFAOYSA-N	398.418	4.606	0	1	GJAF	
C[C@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(F)cc1Cl)c1ccccc1	1857596093	YSFOYDKIPZXDFY-GTNSWQLSSA-N	378.856	4.600	0	1	GJAF	
Nc1c(C(=O)NC2CCCC2)oc2nc(-c3cccs3)cc(C(F)(F)F)c12	1857750606	HSHWEJSISNALPN-UHFFFAOYSA-N	395.406	4.830	0	1	GJAF	
CC(C)C1=C2[C@@H]3C[C@H]4O[C@@](O)(C=C4[C@@H]4O[C@@H](C)[C@@H](C)O4)[C@]3(C)CC[C@@]2(C)CC1	2356325110	MOXLDRPILCQQSB-GDFNOEJKSA-N	388.548	4.723	0	1	GJAF	
COC(=O)C=Cc1ccc(OC(=O)CCc2ccccc2)c(CC=C(C)C)c1	2356510426	YNECEMFIFUVVQU-UHFFFAOYSA-N	378.468	4.920	0	1	GJAF	
COc1cccc(CN2CC[C@]2(C)C(=O)Nc2ccc(Cl)c(Cl)c2)c1F	61903552	PLAYWFVFHCCFSI-LJQANCHMSA-N	397.277	4.744	0	3	GJAF	
Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n([C@@H](C)CN(C)C)c2n1	7991843	KZEZQZSQGYFMPX-INIZCTEOSA-N	392.551	4.669	0	1	GJAF	
COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(N3CCCC3)c2c1	13536044	DWGPOBJDCKSRHT-UHFFFAOYSA-N	389.286	4.531	0	1	GJAF	
O=C1NC[C@H](c2ccccc2)C12CCN(C1(c3cccs3)CCCCC1)CC2	38147582	JXQGGUSEKCZLNZ-HXUWFJFHSA-N	394.584	4.903	0	1	GJAF	
Cc1cc(C(=O)O)nn1Cc1ccccc1OCc1ccc(Cl)cc1Cl	40567488	FMMTUUVZYIMDSX-UHFFFAOYSA-N	391.254	4.824	0	1	GJAF	
CN(C)CCc1ccc2cc(-c3nc(CCc4ccc(Cl)cc4)no3)[nH]c2c1	40762444	SAJVEKCWIVMENB-UHFFFAOYSA-N	394.906	4.761	0	1	GJAF	
CCCCCN1N=C(C(=O)NC2C3CC4CC(C3)CC2C4)C[C@@H]1c1ccccc1	43203466	AAWYILVBJLFYNG-JAOCCLASSA-N	393.575	4.921	0	1	GJAF	
Cc1ccccc1Cc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1	68267376	RCIWGMPJRLNMEL-HKUYNNGSSA-N	377.406	4.818	0	1	GJAF	
C[C@H](Nc1ccc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C(C)(C)C	72125182	LUNNEKXNBPTSAG-ZDUSSCGKSA-N	389.503	4.667	0	1	GJAF	
CC[C@@H](C)NC(=O)c1cnc(NCC2CCCCC2)nc1-c1ccccc1F	82152199	MZGBPRRGHKMSPZ-OAHLLOKOSA-N	384.499	4.803	0	1	GJAF	
CC[C@H](Oc1ccc(Cl)c2ccccc12)C(=O)OC1C[C@@H]2CC[C@@H](C1)N2C	102083108	MQPPTYXJDNPKKO-AVYPCKFXSA-N	387.907	4.819	0	1	GJAF	
O=C(NC(=O)c1c(F)cccc1F)OCc1ccc(-c2ccccc2Cl)o1	103212439	FZMWDIKLRQEEMV-UHFFFAOYSA-N	391.757	4.945	0	1	GJAF	
O=C(O)c1ccccc1/C=C/c1cc(Br)c(O)c(Br)c1	139435289	BQCFPAXXKBJMED-AATRIKPKSA-N	398.050	4.786	0	1	GJAF	
COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2nc(O)cs2)cc1	169726298	LZKNVQAOFBZXDM-QGZVFWFLSA-N	385.876	4.866	0	1	GJAF	
OCc1ccccc1-c1cccc(-c2nc3c(Br)ccnc3[nH]2)c1	586894748	CBMYDZWOQFJPOO-UHFFFAOYSA-N	380.245	4.547	0	1	GJAF	
CCCCOc1cc2nc(-c3cnc([C@H](C)O)s3)[nH]c2cc1Br	587020821	BNLZTLBVERUHTH-VIFPVBQESA-N	396.310	4.681	0	1	GJAF	
C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)nc2[nH]1	587068431	ACSDXOSZPYHYOR-SECBINFHSA-N	378.657	4.750	0	1	GJAF	
CN(C)c1ccccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331581	BBLLNVFVDWQWAR-LADGPHEKSA-N	391.442	4.872	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1sc(=Nc3ccccc3)[nH]c1Cl)O2	587414218	RLPGNDFPJMEDJM-HNNXBMFYSA-N	385.876	4.559	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(Br)c1O)CC2=O	587457445	ZPPCTMDITYCBFS-INIZCTEOSA-N	377.234	4.519	0	1	GJAF	
O=C1C[C@H](c2cccc(OC[C@H]3CCCO3)c2)Oc2c1ccc1c2CCCC1	587536733	WCNFEFCRVHYLFJ-AUSIDOKSSA-N	378.468	4.830	0	1	GJAF	
CCc1c(-c2ccc(Br)c(C)c2)[nH]c2ccc(S(C)(=O)=O)cc12	587649042	OHNJYXMJRYUQKI-UHFFFAOYSA-N	392.318	4.872	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3cc(Cl)ncc23)N1	587707152	UHRSSYAAWRUAAY-QPFGOUBPSA-N	394.675	4.742	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncc(C(F)(F)F)s2)N1	587722864	UICKGCHMNVYPFR-SREIQFSDSA-N	395.219	4.687	0	1	GJAF	
COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1	587787465	VXLSCNWECAZPPW-PMACEKPBSA-N	396.446	4.737	0	1	GJAF	
COc1ccc(OC)c(-c2nc3cc(Br)c(C)c(C)c3[nH]2)c1OC	587790375	BQIYKJVBEBKIJR-UHFFFAOYSA-N	391.265	4.635	0	1	GJAF	
Cc1c[nH]c2c1[C@]1(CC(C)(C)C2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587802147	KFDFJIYLHXHWFG-FKIZINRSSA-N	391.328	4.975	0	1	GJAF	
COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1C	587808401	PYKRGYVSNSCTIW-YPMLDQLKSA-N	394.284	4.537	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nc3ccccc3s2)N1	587854039	BDUBCQDRAQABNK-MLCYQJTMSA-N	391.309	4.996	0	1	GJAF	
CCc1ccc(C(=O)CCc2nc3cc(Br)cc(F)c3[nH]2)cc1	587956452	CPGZOGZIMJXMNB-UHFFFAOYSA-N	375.241	4.842	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1cnc(-c3ccc(C)o3)s1)N(C)[C@H](C)C2	962641003	XRNGNVOFOCCMJR-CWTRNNRKSA-N	384.501	4.695	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CCCC(=O)O)(c2ccccc2OC)N1	962956927	ZBQVCKNRBGDPDM-GYCJOSAFSA-N	392.499	4.599	0	1	GJAF	
CC(C)[C@@]1(C(F)(F)F)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962962091	VSZSJUUNEMAHQW-MRXNPFEDSA-N	381.360	4.770	0	1	GJAF	
C[C@H](Oc1ccc(C(C)(C)C)cc1)[C@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963021468	HMCYUKOEAOLNCT-TZPNTHKFSA-N	392.543	4.720	0	1	GJAF	
Cc1ccc(F)cc1[C@@]1(C[C@@H](C)CC(=O)O)NCCc2c1sc(C)c2C	963027756	TUIXXBNPIPEKRD-LAJNKCICSA-N	375.509	4.703	0	1	GJAF	
CC1(C)CN2c3cc(Br)cc(c31)[C@]21CCc2cccc(C(=O)O)c2C1	963089433	XRPCZRPACRQIEC-OAQYLSRUSA-N	398.300	4.643	0	1	GJAF	
CCC(=O)[C@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@@]1(C)C(=O)CCc1ccoc1	2356597857	WRGBXVVSPJQVPJ-ONTIZHBOSA-N	376.493	4.525	0	1	GJAF	
CC[C@H](C)COC(=O)[C@H]1CCC[C@@](C)(CCCOC(=O)c2ccccc2)O1	2356803849	XMIHGYAKRRRFHX-KPLVRAHFSA-N	376.493	4.541	0	1	GJAF	
Cc1ccc(C(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1C	1518714	BQPIEKRKVXSWPD-UHFFFAOYSA-N	376.437	4.786	0	1	GJAF	
O=c1cc(N2CCOCC2)oc2cc(-c3ccccc3-c3ccccc3)ccc12	13677151	FLUVYCFTTOKADB-UHFFFAOYSA-N	383.447	4.964	0	1	GJAF	
Cc1cccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)c1	26289683	VZINMZOIKGJWDF-UHFFFAOYSA-N	394.540	4.882	0	1	GJAF	
O=c1[nH]c([C@@H]2CCC[C@H](N3CC=C(c4ccccc4)CC3)C2)nc2ccccc12	28954655	FSTPASBRYMQDSX-RTWAWAEBSA-N	385.511	4.739	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	33820773	YGKAXBKDNMYWFU-HKFWWWNPSA-N	390.564	4.686	0	1	GJAF	
Cc1ccc(Nc2nccc(NC[C@@H](O)c3ccc(C(F)(F)F)cc3)n2)cc1	45226975	XDQFJYHJZWZKPI-QGZVFWFLSA-N	388.393	4.693	0	1	GJAF	
COc1ccccc1-c1cc2c(Nc3ccc(C(=O)N(C)C)cc3)nccc2[nH]1	82078168	LCRXNDHNFPMCAP-UHFFFAOYSA-N	386.455	4.684	0	1	GJAF	
FC(F)(F)c1cccc(-c2nnc3ccc(-c4ccc5c(c4)OCO5)cn23)c1	82078775	HLLPNOGAHLTBAD-UHFFFAOYSA-N	383.329	4.811	0	1	GJAF	
OCCCCCCCCCCCCCCCN[C@H](CO)Cc1ccc(O)cc1	103258192	XRVDIPMLMCUKKO-QHCPKHFHSA-N	393.612	4.949	0	1	GJAF	
COc1cc(/C=C\c2nc3ccc(C(N)=O)cc3[nH]2)cc(Cl)c1OCC(C)C	587046013	CAQDDFWWSHEAJB-DAXSKMNVSA-N	399.878	4.529	0	1	GJAF	
O=C(COc1ccccc1-c1nc2ccc(F)c(F)c2[nH]1)Nc1ccccc1F	587155526	ZSWTTXXWDGTANY-UHFFFAOYSA-N	397.356	4.665	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3nc(Cl)ccc32)[C@H]1c1ccc(F)cc1	587327163	FIIAXNYDSXJEGB-UNMCSNQZSA-N	395.817	4.780	0	1	GJAF	
Oc1nc(O)c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)nc2n1	587368451	QCARRWSLSOIWIR-UHFFFAOYSA-N	383.329	4.789	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OC(C)C)c(Br)c1)O2	587374991	AXCWQOOJJLELSD-SFHVURJKSA-N	390.277	4.833	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1nc3ccccc3n1Cc1ccccc1)O2	587390289	LVVWWVIBKQYYFC-QFIPXVFZSA-N	383.451	4.682	0	1	GJAF	
CC[C@@]1(c2ccc(Br)cc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587426421	NJTIBFGGTMSIMS-KUHUBIRLSA-N	391.236	4.650	0	1	GJAF	
COc1ccc(Oc2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)cc1	587444637	WTKQJCBIBISTIT-HYBUGGRVSA-N	388.419	4.985	0	1	GJAF	
CC1(C)CN(C(=O)OC(C)(C)C)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587516636	DMTMQHKDSIBGPQ-XMMPIXPASA-N	399.531	4.936	0	1	GJAF	
COc1cc(C)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587594576	OUTMOTMXLRCOPB-NZQKXSOJSA-N	376.408	4.721	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(=O)c2cccc(Cl)c2)N1	587696196	DKJGJDIWTQJMLS-MLCYQJTMSA-N	396.687	4.874	0	1	GJAF	
COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl	587697870	UQIYDVARTCAOPG-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
CCn1ncc([C@@]2(C(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587763272	ITOUBDOQTVNWIQ-BLVKFPJESA-N	394.332	4.547	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(-c3ccccc3)nc2)N1	587772184	DUMARXABZQZCAT-BUXKBTBVSA-N	398.279	4.669	0	1	GJAF	
COc1cccc2cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)[nH]c12	587805981	UEJOGRIXMFEDIU-APBUJDDRSA-N	389.268	4.702	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CO[C@@H](C)c2ccccc2)N1	587812750	SBQLQKCGUKIDTE-GDZNZVCISA-N	378.285	4.941	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)Cc2ccccc2)N1	587814812	VXGGJPNCPPBZMN-RBZFPXEDSA-N	390.296	4.540	0	1	GJAF	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)n1nc2cc1Oc1ccc(F)cc1-2	587874974	KRXSZFIQKMWOEO-GTNSWQLSSA-N	389.427	4.375	0	1	GJAF	
CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4OC)cc3)nc2c1	587932532	PNGFBVOYVRDADH-UHFFFAOYSA-N	392.480	4.699	0	1	GJAF	
Cc1c(F)ccc2c1[C@](c1cc(Cl)ccc1Cl)([C@@H]1CCOC1)NCC2	962299570	OPAFTJWVQCBTLT-JLTOFOAXSA-N	380.290	4.867	0	1	GJAF	
COc1ccc([C@]2(c3cccs3)NCCc3c(Cl)cc(Cl)cc32)cn1	963108313	LFHHJRWABWPHIP-IBGZPJMESA-N	391.323	4.896	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OCCC4CC4)ccc3C2)cc1	1772589917	ZZNCZRSPIJGBEU-SFHVURJKSA-N	392.543	4.621	0	1	GJAF	
CCCCN(CC)CCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3	4958398	WNIWGIPDBPZRPF-UHFFFAOYSA-N	387.955	4.619	0	1	GJAF	
O=C1Nc2c(CSCc3ccccc3)ccnc2N(C2CC2)c2ncccc21	5934236	GLCAGPUNLNSDPT-UHFFFAOYSA-N	388.496	4.776	0	1	GJAF	
CCCc1cc(=O)oc2c(C(=O)c3ccccc3)c(O)c3c(c12)OC(C)(C)C=C3	13379078	QWYOEBGEICIGCR-UHFFFAOYSA-N	390.435	4.866	0	1	GJAF	biogenic
Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCN1CCOCC1	13742556	MCYSYVGXDRTALC-UHFFFAOYSA-N	398.506	4.666	0	1	GJAF	
Fc1ccc([C@H]2NCCO[C@]23CC[C@@H](c2ccc(C(F)(F)F)cc2)CO3)cc1	26507073	IZODHVFEPMELEF-AHRSYUTCSA-N	395.396	4.796	0	1	GJAF	
CC(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@H]2C[C@@H](O)CC(=O)O2)c(C(C)C)n1	27636325	UTOIEVWJKDLJGE-UIVAWZFMSA-N	398.478	4.609	0	1	GJAF	in-vitro
CCN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccc(OC)cc21	28528326	SAENFLUGFXJZCR-UHFFFAOYSA-N	384.564	4.756	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@]1(CC2)[C@@H]2CC[C@@H](C2)C1(C)C	72110027	NVTHBMBKWNPWOT-QUVIJQCPSA-N	386.488	4.659	0	1	GJAF	
O=C(c1ccc(Br)cc1F)c1cccn1-c1cc(F)c(O)c(F)c1	95593504	JDOHUKWVYXYFDH-UHFFFAOYSA-N	396.162	4.594	0	1	GJAF	
Cn1c(S(=O)(=O)Cc2ccccc2)nc(-c2ccccc2)c1-c1ccccc1	96915281	MGVFJXDTZRARIQ-UHFFFAOYSA-N	388.492	4.728	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(C)c3)cc2C(=O)O)cc1	103248422	DEOGTHOGJDUMLO-UHFFFAOYSA-N	397.452	4.595	0	1	GJAF	
Cc1ccc(S(=O)(=O)N(C)c2nc(-c3ccc(Cl)cc3)cs2)cc1	103299430	NLIJLXNLFJSTKH-UHFFFAOYSA-N	378.906	4.597	0	1	GJAF	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2sccc2C)C2=C(O)CCCC2=N1	104690061	NGDJCRIOEASBNE-LJQANCHMSA-N	379.485	4.898	0	1	GJAF	
C[C@@H](Cc1cccnc1)c1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1	221601328	YLZBQHWHKPXHPN-HNNXBMFYSA-N	385.442	4.881	0	1	GJAF	
O=C(O)c1ccc2c(c1)CCc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586990944	OSNCOFBTVJRBNF-UHFFFAOYSA-N	393.398	4.616	0	1	GJAF	
CCCn1cnc2cc(-c3nc4c(C)nc(C)cc4[nH]3)cc(Br)c21	587003936	OAQISKHLKNAWRH-UHFFFAOYSA-N	384.281	4.764	0	1	GJAF	
CC(C)Oc1ccc2nc(Cc3csc(NC(=O)OC(C)(C)C)n3)[nH]c2c1	587020033	CPAOQPODDZEEHY-UHFFFAOYSA-N	388.493	4.744	0	1	GJAF	
COc1ccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2c1	587081657	SOGXWBQTWRDSQA-UHFFFAOYSA-N	375.819	4.602	0	1	GJAF	
C[C@@H](c1nc2ccc(Cl)nc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128457	ARIUPGCKJNUAMG-BYPYZUCNSA-N	382.148	4.946	0	1	GJAF	
Cc1cc2nc(/C=C\c3cccc(I)c3)[nH]c2cc1F	587183914	LDNWDSKDUIKWDG-WAYWQWQTSA-N	378.188	4.785	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Br)ccc1OC(C)C)O2	587379174	ZVXRZKVIOPHTEN-SFHVURJKSA-N	390.277	4.833	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c[nH]c4c(C)c(Br)ccc14)[C@@H](C2)C3=O	587412673	JRNBBPGITCIXKC-RBZFPXEDSA-N	398.256	4.736	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(-n3ccnc3C)cc1)CC2=O	587470788	LTTWWDOVQSUWLI-QHCPKHFHSA-N	376.456	4.719	0	1	GJAF	
O=C1C[C@]2(CCCc3nc(-c4cccnc4)ncc32)Oc2c1ccc1c2CCCC1	587515797	ROIBUUMVIFKUHV-VWLOTQADSA-N	397.478	4.614	0	1	GJAF	
CCOC(=O)c1oc2c(c1C)[C@@]1(CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587532677	MXAFPARFQYQAGL-XMMPIXPASA-N	394.467	4.841	0	1	GJAF	
C[C@]1(c2ccc(Cl)c(N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542030	HMRVFRGLESAQLF-WIYYLYMNSA-N	381.815	4.505	0	1	GJAF	
CC(C)n1nc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C1CC1	587581158	KHTOKVKVYJAGGP-NFBKMPQASA-N	390.439	4.750	0	1	GJAF	
CO[C@H](C)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587597602	UZALYOHTDVPYJS-ZTWLPKFNSA-N	376.408	4.803	0	1	GJAF	
COc1ccc2oc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2c1	587618515	UIKGIVNIMNBREU-NFBKMPQASA-N	388.375	4.850	0	1	GJAF	
O=C(c1ccccc1O)c1c(-c2ccc(F)cc2)[nH]c2c(C(=O)O)cccc12	587638539	ZMYKNKCZJZPNLV-UHFFFAOYSA-N	375.355	4.609	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3cc(Cl)ccc32)N1	587701528	UVIRCWCZVNUSCM-YPMLDQLKSA-N	396.687	4.802	0	1	GJAF	
CCC[C@]1(c2cn(CC)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21	587760298	XPQUCKHJALDNNB-BLVKFPJESA-N	394.332	4.691	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cnn(C3CCCC3)c2)N1	587763495	JOUALUHRCHMJNL-BLVKFPJESA-N	392.316	4.698	0	1	GJAF	
CCn1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C(C)C)n1	587764494	QGWQLYYMMOIISD-VOJFVSQTSA-N	380.305	4.552	0	1	GJAF	
COc1cccc2c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c[nH]c12	587801080	DCXORMXJPKGOIK-MLCYQJTMSA-N	389.268	4.702	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3ncsc3c2)N1	587860108	ZYDOEGWJFSDWSS-VVVCHXIZSA-N	377.282	4.822	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)N[C@@H]1CCCC[C@@H]1C	587864606	PSHBIKCPQQBDAS-SWLSCSKDSA-N	397.466	4.879	0	1	GJAF	
COc1cccc([C@H](C)Cc2nc3c(Cl)c(Br)cnc3[nH]2)c1	587932937	XJRRLNFXFLUPLA-SECBINFHSA-N	380.673	4.729	0	1	GJAF	
O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)C1CC1	653788952	IISHLQHSFRXAQC-GOSISDBHSA-N	377.918	4.726	0	1	GJAF	
Oc1ccc([C@]2(C(F)(F)F)NC3(CC3)Cc3ccc(Br)cc32)cc1	961318331	GFYBLWRXTMIPMM-KRWDZBQOSA-N	398.222	4.639	0	1	GJAF	
Oc1ccc(-c2cc(C[C@]3(O)CC[C@@H](Cc4ccc(Cl)cc4)CC3)no2)cn1	1772577434	BSUQWSWGPSJBIV-MIRVZWSXSA-N	398.890	4.802	0	1	GJAF	
Cc1cccnc1CN1CCC[C@@H](C(=O)Nc2ccc(-c3ccccc3)cc2)C1	1857605797	UJVZVEZVLKRVDM-JOCHJYFZSA-N	385.511	4.908	0	1	GJAF	
COc1ccc(Cn2c(=O)n(C)c3c4cc(-c5ccccc5)ccc4ncc32)cc1	1857606041	OZOKRYKICITQCO-UHFFFAOYSA-N	395.462	4.612	0	1	GJAF	
COc1ccc(CC(=O)N(C)CCCn2c3ccccc3c3ccccc32)cc1	1857634244	ZMGNZRQUOUIZMJ-UHFFFAOYSA-N	386.495	4.894	0	1	GJAF	
COc1ccc(-c2csc(N(C[C@@H]3CCCO3)C(=O)c3ccccc3)n2)cc1	929116	CYYJCFMSSVQPCR-IBGZPJMESA-N	394.496	4.645	0	3	GJAF	
COc1ccc(CN2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cc1O	13659334	BCJYPMNSDBUJQJ-INIZCTEOSA-N	393.405	4.515	0	3	GJAF	
Cc1cccc(C)c1NS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1	2467958	MVHXGSGHGVISEX-UHFFFAOYSA-N	377.469	4.648	0	1	GJAF	
O=C1CCCCCCCCCC[C@@H]2CCCCN2CCCCNCCCN1	5413441	PCCGPXUVEYTSFS-JOCHJYFZSA-N	379.633	4.632	0	1	GJAF	biogenic
CN(C)[C@H](COc1cnc(Cl)c(/C=C/c2ccncc2)c1)Cc1ccccc1	13819647	YWUIWVBNONLKHD-SHBDEGQCSA-N	393.918	4.852	0	1	GJAF	
O=C(Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)[C@@H]1CCCNC1	40949321	GNACYHGCUZDQSD-JOCHJYFZSA-N	386.495	4.871	0	1	GJAF	
COc1cc(OC)cc(-c2nc(C(=O)OCCC3CCCCC3)cs2)c1	82086408	XGDYNJQKUJJVRF-UHFFFAOYSA-N	375.490	4.955	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3ccc(Cl)cc3)ccc1O2	95578678	DXRYFIGXKYTLSD-JOCHJYFZSA-N	392.842	4.710	0	1	GJAF	
Nc1nccn2c(C3CCC3)nc(-c3ccc(C(=O)c4ccccc4)cc3F)c12	96168084	NSUUQZLGTMIPBJ-UHFFFAOYSA-N	386.430	4.616	0	1	GJAF	
Cc1ccc(N2C=C(c3ccccc3)[C@H]3C(n4nc(C)cc4C)=NC=N[C@H]32)cc1	98085503	FSWDIDVPBQHAAP-PKTZIBPZSA-N	381.483	4.600	0	1	GJAF	
CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2C[C@@H]3CC[C@H](C2)N3C)cc1	100760046	TXODNKQQNPHMMZ-UBRQYEGLSA-N	391.559	4.932	0	1	GJAF	
Cn1nc(-c2ccccc2)c(Cl)c1C(=O)NCc1ccc(C(C)(C)C)cc1	103196612	UMNZYKIEGRLFNH-UHFFFAOYSA-N	381.907	4.968	0	1	GJAF	
O=C(O)c1ccc([C@@H]2CCCN(C(=O)OC3C4CC5CC(C4)CC3C5)C2)cc1	147303792	MFEBWVQZQVLUQU-HBAVDZBESA-N	383.488	4.526	0	1	GJAF	
CC(C)(N)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4sccc4c23)cc1	149535290	WRZIKDCQXZGQIN-UHFFFAOYSA-N	384.888	4.963	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CCN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	169714068	GJWVJXXIWGNCCC-OWRMNSOESA-N	386.580	4.518	0	1	GJAF	
CC1=Nc2nc3ccccc3n2[C@@H](c2ccco2)[C@@H]1C(=O)Nc1ccc(F)cc1	169724312	VRXAOUYMQGHMEO-UXHICEINSA-N	388.402	4.719	0	1	GJAF	
COc1cccc(Cn2c(C)c(CN[C@@H]3CCC[C@@H](C)[C@H]3C)c(C(=O)O)c2C)c1	299872714	QWQDLPONOCBTLI-XCGNWRKASA-N	398.547	4.774	0	1	GJAF	
COc1cccc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c12	586958634	GXVSBLVWBINPSB-HHHXNRCGSA-N	376.481	4.610	0	1	GJAF	
O=C(O)CSc1ncccc1-c1nc2cc(Oc3ccccc3)ccc2[nH]1	586967840	GXUYQJMZKVJGDR-UHFFFAOYSA-N	377.425	4.594	0	1	GJAF	
CCc1ccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2c1	587019752	VMLNQXGQEOFBJN-UHFFFAOYSA-N	377.473	4.817	0	1	GJAF	
FC(F)(F)c1cc(Cl)c2[nH]c(CCn3ccc(C(F)(F)F)n3)nc2c1	587118804	QOQAQMVTVMWFOM-UHFFFAOYSA-N	382.695	4.693	0	1	GJAF	
CNc1ccccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332200	CMAIYIYHGJUVGD-JTHBVZDNSA-N	377.415	4.847	0	1	GJAF	
COC(=O)C[C@H]1Cc2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c2C1	587363007	ONVPGSJYOJKJIQ-CQSZACIVSA-N	387.435	4.935	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1coc3c(C)cc(C)cc3c1=O)CC2=O	587492601	RHZAAGAWDZPUAA-FQEVSTJZSA-N	378.424	4.774	0	1	GJAF	
CN(C)CCCOc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587508246	UVBUVVKGYCAJKA-HSZRJFAPSA-N	379.500	4.602	0	1	GJAF	
COc1cccc(-n2cc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cn2)c1	587517713	SNSNDGDMUNFLOW-XMMPIXPASA-N	388.467	4.640	0	1	GJAF	
Cc1cc2nc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)[nH]c2cc1C	587802390	MCEWFLBVGNIHDJ-ZMZPIMSZSA-N	388.284	4.705	0	1	GJAF	
CCOc1c(OC)cccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587802788	UXUNVVOITQIAHU-VOJFVSQTSA-N	394.284	4.619	0	1	GJAF	
COc1ccc2c(c1)CCC[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587806340	IAEVLUFIJIQHDN-FKIZINRSSA-N	390.296	4.711	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC	587807027	LHQMGBJLYXMIHS-NSPYISDASA-N	394.284	4.537	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3c2[nH]c2ccccc32)N1	587807367	WYNGBFCFYXGKMK-GIPWTMENSA-N	385.280	4.794	0	1	GJAF	
CC(C)c1nc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cs1	587855009	VCHYVUIREWPXOL-QGHHPUGFSA-N	383.330	4.966	0	1	GJAF	
O=S1(=O)Cc2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2N1	653723313	RFZNISWQLISKAA-AWQFTUOYSA-N	393.439	4.562	0	1	GJAF	
O=[S@@](Cc1cncs1)[C@@H](c1ccccc1)c1ccc(Br)cc1	1857612820	WTQVZZYEGQKTRU-JTSKRJEESA-N	392.343	4.944	0	1	GJAF	
O=C(Nc1c(Cl)cccc1Cl)N1CCN(c2cccc3[nH]ccc23)CC1	1857767418	GISYNVVHFTZNHY-UHFFFAOYSA-N	389.286	4.829	0	1	GJAF	
CC(=O)O[C@H](C[C@@H]1CCC[C@@H](CC(=O)c2ccccc2)N1C)c1ccccc1	2356379047	GJWRCTSARJBEEU-WPFOTENUSA-N	379.500	4.807	0	1	GJAF	
NC(=O)CCS[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	1661715	QKWABMPJCWMHRK-KRWDZBQOSA-N	382.312	4.916	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)N1CCOCC1	4216460	XAXAUYTWOBFOSB-PKTZIBPZSA-N	394.515	4.713	0	1	GJAF	
CC(C)n1cc(-c2ccc(Oc3ccccc3C(=O)O)cc2)c2c(N)ncnc21	26257484	HJWSKMQXMBSGEX-UHFFFAOYSA-N	388.427	4.752	0	1	GJAF	
O=C1C[C@H](c2cccc3ccccc23)Cc2c1c(=O)c1cc(Cl)ccc1n2O	27086248	CPCMNHFFNKCYGC-CQSZACIVSA-N	389.838	4.958	0	1	GJAF	
CC(C)n1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)OC3CCCCC3)CN[C@H]1C2	27517951	JOAFLWMFDVLWNS-CZAAIQMYSA-N	380.532	4.716	0	1	GJAF	
O=c1c2ccc(Cl)cc2nc(-c2ccccc2O)n1CCc1cccc(F)c1	28130841	KNIMOPDLGMIJCA-UHFFFAOYSA-N	394.833	4.804	0	1	GJAF	
COC(=O)[C@@]1(c2ccc(Cl)cc2)C[C@@H]1CN1CCC(Cc2ccccc2)CC1	28635254	MSLGREMSTUKUEB-ZJSXRUAMSA-N	397.946	4.725	0	1	GJAF	
CCCc1cc(N)c2cc(NC(=O)Cc3ccc(C(F)(F)F)cc3)ccc2n1	36351743	IDFBMMGOBKDDRJ-UHFFFAOYSA-N	387.405	4.970	0	1	GJAF	
COc1cc2c(cc1Cl)CCN(C)[C@@H]2Cc1ccccc1Br	45256664	XKXMXROWZSHKKQ-QGZVFWFLSA-N	380.713	4.883	0	1	GJAF	
C[C@@H]1[C@@H](c2ccccc2)c2cc3ccccc3nc2C(=O)C[C@H]1C(=O)N1CCCC1	66129497	GSHAAZLGGLATQR-IQOKHDRSSA-N	398.506	4.828	0	1	GJAF	
COc1ccc([C@@H]2N(c3cc(OC)c(OC)c(OC)c3)C(=S)C2(C)C)cc1	66259805	ITVFSRVRPALVQB-IBGZPJMESA-N	387.501	4.636	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccc(F)cc2)n1	82140224	RDXSOENECFFVSV-OAHLLOKOSA-N	384.499	4.898	0	1	GJAF	
CCCOCCCNc1ncc(-c2nc(C)c(C)o2)c(-c2ccc(F)cc2)n1	82164031	KKOASTLHNCNWQD-UHFFFAOYSA-N	384.455	4.783	0	1	GJAF	
FC(F)(F)Oc1ccccc1CSc1nnc2c(n1)[nH]c1ccccc12	299819643	AYTIGRYOBVJSGF-UHFFFAOYSA-N	376.363	4.697	0	1	GJAF	
Cc1ccc([C@H](C)[C@H](O)c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1	586886245	FMHKLZMFIFLFGW-BONVTDFDSA-N	385.336	4.758	0	1	GJAF	
N[C@H](Cc1nc2cccc(C(F)(F)F)c2[nH]1)c1ccc(Br)cc1	586998142	XZJADERMWILRCF-GFCCVEGCSA-N	384.199	4.587	0	1	GJAF	
Cc1c(Cl)ccc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c12	587019846	QTNCLKTWYLTGBY-UHFFFAOYSA-N	398.875	4.530	0	1	GJAF	
Cc1oc(-c2ccsc2)nc1Cc1nc2c(C)c(Br)cnc2[nH]1	587026382	CODOOFGYWIIWSE-UHFFFAOYSA-N	389.278	4.645	0	1	GJAF	
FC(F)(F)c1nc2ccncc2cc1-c1nc2cc(Cl)c(Cl)nc2[nH]1	587115934	FUDBJYGLLWAGQJ-UHFFFAOYSA-N	384.148	4.894	0	1	GJAF	
CC(C)(C)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587346482	ROQLICOAUNXKRL-FQEVSTJZSA-N	383.463	4.523	0	1	GJAF	
CC[C@]1(c2cc(Br)ccc2F)CC(=O)c2cc(C)cc(N)c2O1	587383090	XHDMFUFSTCHITE-GOSISDBHSA-N	378.241	4.750	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1cccc(Br)c1)(C(C)C)[C@@H](C2)C3=O	587421029	ZJOLIXYFUFNQIT-OXJNMPFZSA-N	387.273	4.757	0	1	GJAF	
CCN(CC)CC1([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CCCC1	587567902	AOXHKBCOJUDZBB-OFNKIYASSA-N	395.499	4.625	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1N1CCCC1	587598687	XYXKTAWRDSFIBQ-XUZZJYLKSA-N	387.435	4.695	0	1	GJAF	
CC(=O)[C@]1(c2cccc(Cl)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587705617	ZAMODPZJOFDIJI-MLCYQJTMSA-N	396.687	4.608	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncccc2C(F)(F)F)N1	587712949	RLCHJPAJKBQBLY-RMLUDKJBSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)c(O)cc2F)N1	587715081	GYBPMHQAYNKRNJ-QZTNRIJFSA-N	388.639	4.710	0	1	GJAF	
COc1cc(F)ccc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587726307	IECXJENSKLUWNK-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(N)cc2)(C2CCC2)N1	587748235	VWPZCNHGUQRBPI-ODXCJYRJSA-N	389.312	4.748	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3ncccc3c2)N1	587776942	FFXCANSNWMIJDI-MPBGBICISA-N	385.280	4.934	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587807627	KWHQYHBUGDXBJQ-CWTRNNRKSA-N	378.285	4.703	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CCc1cccnc1	587857858	AXPLIGYWKVVRGF-UHFFFAOYSA-N	390.270	4.924	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nc(-c2ccccc2)no1	587862809	KNSMYBCSPBJSAT-UHFFFAOYSA-N	386.333	4.617	0	1	GJAF	
COc1ccc(C2(c3nc4cc5c(cc4[nH]3)NC(=O)CC5)CC3(CCC3)C2)cc1	587934581	DIIWGTSMWODPIU-UHFFFAOYSA-N	387.483	4.706	0	1	GJAF	
COc1cc(-c2[nH]nc3ncc(-c4ccc(C)cc4)cc23)cc(OC)c1OC	1857619848	TWNBOCLVBYWYNH-UHFFFAOYSA-N	375.428	4.626	0	1	GJAF	
O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CCCCCC1	1857621150	WYHPQKNVINUGLK-UHFFFAOYSA-N	391.464	4.502	0	1	GJAF	
COc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1	1857770097	AIMAKJWWMAFNJH-UHFFFAOYSA-N	399.494	4.509	0	1	GJAF	
CCOc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)NCC(C)C	773811	QIMWOBDFHQVBSE-UHFFFAOYSA-N	382.435	4.932	0	1	GJAF	
O=c1c(-c2cc3ccccc3o2)cccn1[C@H](CN1CCCC1)c1ccccc1	13436693	IQYKKVOKCYXIMO-JOCHJYFZSA-N	384.479	4.947	0	1	GJAF	
CC(C)c1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1	27194313	LBNFBCCBSPSGGF-UHFFFAOYSA-N	392.425	4.578	0	1	GJAF	
Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](Cc3ccccc3)O2)c(Cl)c1	28766640	FVQXUJLERSWLAI-YLJYHZDGSA-N	389.282	4.701	0	1	GJAF	
O[C@H](COc1cccc2ccccc12)CN1CCC(Cc2ccc(F)cc2)CC1	28772108	XGTFRECMTAZHFO-QHCPKHFHSA-N	393.502	4.673	0	1	GJAF	
CC(C)Oc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1	28959778	UBHGMZGDQSDQFP-UHFFFAOYSA-N	398.466	4.927	0	1	GJAF	
O=C(Nc1ccc(Cl)c(Cl)c1)c1nscc1NCc1ccncc1	40401951	BSSIOQSBYYGMRR-UHFFFAOYSA-N	379.272	4.709	0	1	GJAF	
Nc1ccccc1NC(=O)c1ccc(CNc2cccc(-c3cccnc3)n2)cc1	40420459	UUOALBGVPMDUBS-UHFFFAOYSA-N	395.466	4.590	0	1	GJAF	
O=C(CCCCN1CCCCC1)Nc1ccc(-c2ccc3c(c2)OCO3)cc1	45319414	POVFNDGJQZYVGH-UHFFFAOYSA-N	380.488	4.677	0	1	GJAF	
O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccccc2)CC1	45339543	GNYKLFXXXBPLNY-UHFFFAOYSA-N	379.287	4.746	0	1	GJAF	
Cc1csc(NC(=O)c2ccc(COc3ccc(C(F)(F)F)cc3)o2)n1	95755671	IBBWWVYEFOXANW-UHFFFAOYSA-N	382.363	4.895	0	1	GJAF	
C[C@@]1(c2cccc(CC(=O)c3ccc(C(F)(F)F)cc3)c2)CCSC(N)=N1	96174270	TWHJYHNDUGQACZ-IBGZPJMESA-N	392.446	4.798	0	1	GJAF	
O=C(O)Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1	103239623	PBCOYCJRICVFEE-UHFFFAOYSA-N	392.455	4.740	0	1	GJAF	
C[C@]1(O)CC[C@H](Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1	113134739	ITUYHNBWFITURV-RHDGDCLCSA-N	390.409	4.521	0	1	GJAF	
CC(C)(C)c1ccc(COc2ccc3[nH]c4c(c3c2)CCN[C@H]4CC(=O)O)cc1	115190819	FLDKNXKMJXYYOQ-NRFANRHFSA-N	392.499	4.706	0	1	GJAF	
NC(=O)c1cccc(-c2ccc3c(c2)CCN3c2ccc(C(F)(F)F)cc2)n1	473123314	VGALFFCDEYAFKW-UHFFFAOYSA-N	383.373	4.561	0	1	GJAF	
Ic1ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1	586889384	NAOOPZLFBKSGTB-KBXCAEBGSA-N	386.236	4.539	0	1	GJAF	
O=C1c2ccccc2-c2cc(CCc3n[nH]c4ccccc34)nc3ccc(O)c1c23	586989507	LVZVEHGRXUVOED-UHFFFAOYSA-N	391.430	4.813	0	1	GJAF	
Nc1cc2nc(/C=C/c3ccc(-c4ccc(Br)cc4)o3)[nH]c2cc1N	586998311	IUXBNXYNCAGIQV-SOFGYWHQSA-N	395.260	4.920	0	1	GJAF	
CCO[C@@H](C)c1nc(C)c(-c2nc3ccc(Br)c(O)c3[nH]2)s1	587014585	NNWFAKXPFBHFNP-QMMMGPOBSA-N	382.283	4.560	0	1	GJAF	
O=C(CCCc1nc2ccc(Br)cc2[nH]1)c1ccc(Cl)cn1	587081919	IYXBVTYUUPPTTH-UHFFFAOYSA-N	378.657	4.579	0	1	GJAF	
Fc1cc(F)c2[nH]c(-c3cc(C(F)(F)F)ncc3Br)nc2c1	587116112	NZMAOBCGCHUSPW-UHFFFAOYSA-N	378.098	4.684	0	1	GJAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3c(Br)cnc(Cl)c3[nH]2)c1F	587153053	VIGLVVADYFBYED-JGVFFNPUSA-N	384.611	4.923	0	1	GJAF	
COc1cc(OC)c2[nH]c(Cc3cccc(-c4ccc(F)cc4OC)c3)nc2c1	587158724	GJCSRRUTCKPLIQ-UHFFFAOYSA-N	392.430	4.986	0	1	GJAF	
Fc1ccc(-n2nnc(-c3nc4c(Cl)cnc(Cl)c4[nH]3)c2C2CC2)cc1	587169250	ZFSLCMSQSVVMGR-UHFFFAOYSA-N	389.221	4.529	0	1	GJAF	
COC(=O)Nc1ccc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)cn1	587244714	JHKZMLAWFGAADK-UHFFFAOYSA-N	376.441	4.954	0	1	GJAF	
C/C=C/COc1ccc(CC[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587440962	CCVGJMDCRYAFCN-OHNKKSECSA-N	378.468	4.789	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccc5c(c4)OCO5)cc1)[C@@H](C2)C3=O	587454753	XCHZVJHRKORWQI-MHECFPHRSA-N	386.403	4.580	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ncc(Br)cc1C)CC2=O	587459694	PAHQKTLFIPGNRD-MRXNPFEDSA-N	376.250	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)c(OC)cc1Cl)CC2=O	587460493	NAIISSKMJLEFQO-QGZVFWFLSA-N	376.836	4.722	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCC[C@H]1N1C[C@@H](C)C[C@@H](C)C1)CC2=O	587474622	GKKDBLFZDFYLNS-PXZOFWEESA-N	385.548	4.969	0	1	GJAF	
C[C@@]1(CC(=O)Nc2cccc(Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587499908	JWFIKZXZHCPDNT-QFIPXVFZSA-N	383.875	4.972	0	1	GJAF	
CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3	587518219	COVQJJGTPLFLHH-GSMBIVSISA-N	397.515	4.831	0	1	GJAF	
O=C(O)c1cc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c[nH]1	587521468	BJKIQAPTKZHSFL-DEOSSOPVSA-N	387.435	4.501	0	1	GJAF	
C[C@H](c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)N(C)C	587574606	XUWQFALYGKYDCE-YFMCZXFPSA-N	389.451	4.718	0	1	GJAF	
O=C([C@@H]1C[C@H]1c1ccccc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587659936	LEGRPTJYINECRL-LEWJYISDSA-N	384.410	4.647	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCF)cc2)N1	587720310	SJJWDCVARDGJCL-ADLMAVQZSA-N	382.248	4.560	0	1	GJAF	
CC(C)Oc1ncccc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587765345	CFFDIMOCCKDPRP-BLVKFPJESA-N	393.300	4.568	0	1	GJAF	
Cc1nc2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2o1	587779184	QTQJAGCWKZTYGC-DYBLOJMWSA-N	375.241	4.661	0	1	GJAF	
COc1cccc([C@]2(C3CC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587805378	DFSGNOFSDQGFTM-YUNKPMOVSA-N	390.296	4.785	0	1	GJAF	
Cc1cccc(C)c1C(=O)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587813415	CHTYRHOTEMZZLV-KZULUSFZSA-N	376.269	4.663	0	1	GJAF	
CC[C@@]1(c2ccc3c(c2)CCO3)N[C@H](C)Cc2cc(Br)c(F)cc21	587837067	ZEAWMHHHIGKISN-ODXCJYRJSA-N	390.296	4.711	0	1	GJAF	
COc1cc(OC)c([C@@H]2NCCc3cc(-c4ccccc4)ccc32)c(OC)c1	962659962	BQHWMSFYYRDTPK-XMMPIXPASA-N	375.468	4.615	0	1	GJAF	
C[C@@]1(c2ccncc2Br)c2ccsc2CCN1Cc1ccco1	962705096	JVKCQVUOCDYCED-GOSISDBHSA-N	389.318	4.820	0	1	GJAF	
COc1ccc(C(C)C)cc1-c1cc(F)cc([C@H](CC(=O)O)c2nnc(C)o2)c1	1772613982	PLRPHMKTNAMQCE-IBGZPJMESA-N	398.434	4.923	0	1	GJAF	
Cc1cccc(NC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)c1	1857558204	FTEOFHBFEFWGKP-UHFFFAOYSA-N	399.450	4.739	0	1	GJAF	
O=C(NCCO)c1c(-c2ccccc2Cl)noc1-c1cccc2ccccc12	2482087	BZPNJEQWXRWBKC-UHFFFAOYSA-N	392.842	4.537	0	1	GJAF	
Cc1nc2cccc(F)c2c(N)c1COCc1cccc(C(=O)C(F)(F)F)c1	13864120	FETZSOAPEQTBLT-UHFFFAOYSA-N	392.352	4.726	0	1	GJAF	
Cc1cc(-c2ccccc2)nc(N2C(=O)CS[C@@H]2c2c(F)cccc2F)n1	28647339	CWQZTHKGSPMMPI-LJQANCHMSA-N	383.423	4.509	0	1	GJAF	
CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)[C@H]1C[C@H]1c1ccccc1	35190771	WRKRMMXKJDKXEP-PMACEKPBSA-N	393.918	4.952	0	1	GJAF	
COc1cc(OCc2ccncc2)c(C(=O)Nc2ccc(Cl)cc2)cc1OC	40568401	DEDBLSFFIMFPTA-UHFFFAOYSA-N	398.846	4.584	0	1	GJAF	
O=C(Cc1c[nH]cn1)Nc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1	45189933	HCPUKQSABOZULD-UHFFFAOYSA-N	393.450	4.801	0	1	GJAF	
COc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1	66136677	PMBLGXCUIPSJDG-UHFFFAOYSA-N	394.525	4.751	0	1	GJAF	
CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ccccn3)c2s1	69061514	YDZVDTLMNTWEPN-UHFFFAOYSA-N	375.457	4.562	0	1	GJAF	
CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ccn(C)n4)cc23)CC1	95582344	RWIIDELOEVNLPK-UHFFFAOYSA-N	388.490	4.979	0	1	GJAF	
O=C(O[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccc(F)c(F)c1	169350917	REZDWHZHDSVMTO-LEWJYISDSA-N	384.426	4.704	0	1	GJAF	
COc1cc(-c2cnc3snc(NC(=O)C4CCCCC4)c3c2)ccc1O	299822051	NXNYJRIDDRGZPR-UHFFFAOYSA-N	383.473	4.591	0	1	GJAF	
Clc1ccc(-c2nnc(CCc3nc4ccc5c(c4[nH]3)CCCC5)o2)cc1	587077735	ZDFUOQCONZKPJF-UHFFFAOYSA-N	378.863	4.930	0	1	GJAF	
COC(=O)c1cc2nc(-c3ccc(-c4ccccc4)c(Cl)n3)[nH]c2cc1OC	587083987	QBIGTTFKLXWASL-UHFFFAOYSA-N	393.830	4.741	0	1	GJAF	
CCCCOc1cc2nc(-c3cc(CO)ccc3F)[nH]c2cc1Br	587140478	LGUIRFHIODYCAN-UHFFFAOYSA-N	393.256	4.803	0	1	GJAF	
Brc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1-n1ccnc1	587207177	CGGBCNMCNDETIQ-UHFFFAOYSA-N	376.257	4.949	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc3cc(Br)ccc3o1)O2	587372836	RMQFLQACZLMNKG-IBGZPJMESA-N	386.245	4.967	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(NC(=O)OC(C)(C)C)c1)O2	587391001	QIPNCYQGTILDCF-JOCHJYFZSA-N	382.460	4.805	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(C=C(c3ccccc3)O2)CC(=O)c2cc(C)cc(N)c2O1	587407770	JAHAUXGXIUOQPM-VWLOTQADSA-N	399.446	4.880	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](C1CCN(Cc3ccccc3)CC1)CC2=O	587476637	WCZPTHHLBXJSTI-HSZRJFAPSA-N	379.500	4.591	0	1	GJAF	
CCC[C@@]1([C@@H](C)NC(=O)OC(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3	587507901	CZRZGVMYRINHHA-CMJOXMDJSA-N	387.520	4.983	0	1	GJAF	
C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514757	OSJFMTUBCAJHTP-VOIUYBSRSA-N	399.531	4.936	0	1	GJAF	
CCN(CC)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1	587569192	FUPQYIIGNLRICE-SIKLNZKXSA-N	379.412	4.534	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CCc1cccc2ccncc12	587584495	AMHABJZCHXBOHW-FYYLOGMGSA-N	397.430	4.903	0	1	GJAF	
Cc1cc2nc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[nH]c2cc1C	587586694	CVEPBESRSWPPTK-KNQAVFIVSA-N	386.407	4.588	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(-c2ccccc2)on1	587587449	NWVZMMMURPBJJJ-REWPJTCUSA-N	385.375	4.750	0	1	GJAF	
COc1c(C)cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587596962	XTBXTDNRQXASMP-GBXCKJPGSA-N	390.435	4.895	0	1	GJAF	
Cc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1C	587656488	LLVVJWVWHCSJNN-UHFFFAOYSA-N	390.389	4.647	0	1	GJAF	
Cc1ccc([C@H]2C[C@@H]2C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1	587660036	MOZBARJRAGTWOF-YADHBBJMSA-N	398.437	4.955	0	1	GJAF	
CC1=C(Br)[C@]2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587678004	BZQGWHRQXZUAFC-BJOHPYRUSA-N	389.106	4.780	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(C(F)(F)F)N1	587709950	OZVFICDNQJLFQY-QFYYESIMSA-N	388.202	4.928	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccnc(C(F)F)c2)N1	587717802	MLEDHPWSINJRQW-HUTHGQBESA-N	385.227	4.719	0	1	GJAF	
CCN(CC)c1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)o1	587739882	HMTMMVLEMVZSSY-BBATYDOGSA-N	381.289	4.651	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3cccnc3)CCC2)N1	587780122	YPWOISMQCRTWJL-RNODOKPDSA-N	387.296	4.980	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C	587868052	FRMWTEAMESHVHS-CXAGYDPISA-N	393.409	4.851	0	1	GJAF	
Fc1cccc([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1F	962634273	MJRPEAVEEQLKFA-CYFREDJKSA-N	376.450	4.801	0	1	GJAF	
Cc1cccnc1[C@]1(c2ccc(C(C)C)cc2)NCCc2c1c(C(C)C)nn2C	962909263	LHLDFUZLCXNYBG-RUZDIDTESA-N	388.559	4.808	0	1	GJAF	
c1ccc([C@@]2([C@H]3CCCCN3)c3ccsc3CCN2Cc2cccnc2)cc1	962999949	SRPQFTOXTGRABR-RPWUZVMVSA-N	389.568	4.587	0	1	GJAF	
Cc1ccnc2c1CCN[C@@]2(c1ccccc1CN1CCCCC1)C1CCCC1	963073489	QJGKJNHGIZGSPG-AREMUKBSSA-N	389.587	4.955	0	1	GJAF	
CCC(Br)=CC=C[C@@H]1C[C@@H]2O[C@@H](C=C=CBr)C[C@@H]2O1	2356597081	UEQYOOYTFGFGQB-KSDHMSMCSA-N	390.115	4.610	0	1	GJAF	
O=C(Nc1nnc(-c2ccco2)o1)c1cc(-c2cccs2)nc2ccccc12	4264602	IOAQXGPRIIINNI-UHFFFAOYSA-N	388.408	4.859	0	1	GJAF	
O=C1c2ccoc2CC[C@@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1	13471716	QKOGDLJCRXBSED-OAHLLOKOSA-N	382.435	4.575	0	1	GJAF	
Cc1ccc(NCc2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc1C	27305704	BFNPXPVTEXLRQV-UHFFFAOYSA-N	398.409	4.542	0	1	GJAF	
COc1ccc(Cl)c(Nc2cc(C(F)(F)F)nc(-c3ccncc3)n2)c1	34229194	IQDUNQUQCWGICF-UHFFFAOYSA-N	380.757	4.963	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@H](c1c[nH]c2ccccc12)N(O)Cc1ccccc1	34528922	LWEISVLJZREMEW-HXUWFJFHSA-N	381.476	4.625	0	1	GJAF	
CC[C@H]1C(=O)c2c(cc(OCC(=O)O)c(Cl)c2Cl)[C@H]1c1ccccc1	39220337	SBZVAXXLDXXRFQ-ABAIWWIYSA-N	379.239	4.811	0	1	GJAF	
C[C@H](Nc1nccc([C@@H]2CCCN(CCc3c[nH]c4ccccc34)C2)n1)C1CC1	40900230	XYDGXBHPJFOPKP-FXAWDEMLSA-N	389.547	4.590	0	1	GJAF	in-vitro
Cc1cc(NC(=O)c2ccco2)ccc1OC1CCN(Cc2ccccc2)CC1	45298521	SRQOMGQWQPXXCD-UHFFFAOYSA-N	390.483	4.884	0	1	GJAF	
O=c1cc(CN(c2cccc(Cl)c2)c2cnccn2)c2ccc(F)c(F)c2[nH]1	82153933	RZSANBVXVBZRFN-UHFFFAOYSA-N	398.800	4.588	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1ccccc1)n2CC[C@H]1CCCN1C	82186139	OTXAPRMGMHUOMA-LJQANCHMSA-N	392.551	4.580	0	1	GJAF	
O=C(C1CCCCC1)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1	95553913	YUOLKUGHNOWKJF-UHFFFAOYSA-N	389.543	4.784	0	1	GJAF	
CC1(C)Oc2cc(C34C[C@@H]5CC(C[C@H](C5)C3)O4)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21	101358238	XCXAXZOQRSPIMU-JBHKUQKPSA-N	384.516	4.612	0	1	GJAF	
CN(C)c1ccc(-c2cc3cc(OCCOCCOCC[18F])ccc3o2)cc1	102887810	JLLHBYAOUZOVJL-VNRZBHCFSA-N	386.454	4.547	0	1	GJAF	
O=C1C[C@H](c2cccc(O)c2)Nc2c(Br)cc(Br)cc21	103211900	WRMPTDWRHGAEGU-CYBMUJFWSA-N	397.066	4.657	0	1	GJAF	
Cn1c(=O)c2ccc(-c3cccnc3)cc2n2nc(-c3ccc(Cl)cc3)cc12	169350963	NYEAFJGTAHWQKU-UHFFFAOYSA-N	386.842	4.569	0	1	GJAF	
c1ccc(C2CCN([C@@H]3CC[Si](c4ccccc4)(c4ccccc4)C3)CC2)cc1	170112533	GNLCWUQQIFQJSG-RUZDIDTESA-N	397.638	4.902	0	1	GJAF	
CC[C@@H]1OCCC[C@@H]1c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	586914118	UKUPGKOCGKOKOL-UFBFGSQYSA-N	393.203	4.897	0	1	GJAF	
CC(C)CCOc1cc2nc(C3CC4(COC4)C3)[nH]c2cc1Br	586918574	ZADCHRUWZIJXEJ-UHFFFAOYSA-N	379.298	4.644	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2ccc(C(F)(F)F)cc2[nH]1	587043529	RAUQGXOSPVGZHS-AWEZNQCLSA-N	397.809	4.891	0	1	GJAF	
COc1cc(OC)c2[nH]c(-c3cc(Cl)c(OCC(C)C)c(OC)c3)nc2c1	587046393	RGOKDQVNXGDONF-UHFFFAOYSA-N	390.867	4.944	0	1	GJAF	
Cc1ccc(Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1C(F)(F)F	587095236	SLPCXZPMLVNQPU-UHFFFAOYSA-N	394.706	4.895	0	1	GJAF	
COc1ccc(C(=O)Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587107941	XTRUNXIIROIRQV-UHFFFAOYSA-N	379.415	4.880	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4c(C)nc(C)cc4[nH]3)cc2F)c1	587144185	UDXRCBQJORTPOU-UHFFFAOYSA-N	391.402	4.755	0	1	GJAF	
COc1cc(F)ccc1-c1cccc(Cc2nc3cc4c(cc3[nH]2)OCCO4)c1	587159587	STHXXJVWPZUDSO-UHFFFAOYSA-N	390.414	4.740	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Br)cc1)(c1ccco1)O2	587372138	ODDCDNADQWPMSP-FQEVSTJZSA-N	398.256	4.842	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(NC(=O)c3ccccc3)cc1)O2	587389175	JAMXRBJHAYCTEF-DEOSSOPVSA-N	386.451	4.710	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCCC(=O)O)(c1ccc(C)cc1)CC2=O	587487624	GXBNMGKSXJQOBZ-QHCPKHFHSA-N	382.456	4.769	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1sc(=N)[nH]c1-c1ccccc1)CC2=O	587496306	VTTAGMHVWOSSDX-QFIPXVFZSA-N	394.496	4.761	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(Cl)c[nH]c2nccc1-2	587551923	LFFSFUSXRACGIG-FXAWDEMLSA-N	392.798	4.576	0	1	GJAF	
C[C@]1(c2cc3ccccc3cn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587585663	GLJZNTHTVLGELR-ZJSXRUAMSA-N	383.403	4.817	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnc(Cl)c2Cl)N1	587706637	RIVPYCHSMZEWQR-UOWDBTKRSA-N	390.083	4.914	0	1	GJAF	
COc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1F	587713975	DSYZKCLOFCQLAD-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3c2ccc(F)c3F)N1	587737739	GYEWUVQMKNRWDD-YYSFKGJASA-N	382.223	4.590	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2nccc3ccccc23)N1	587776369	WZNZUZSTFOHGNW-MPBGBICISA-N	385.280	4.934	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587805447	FIYAXCXOTFQMJI-FKIZINRSSA-N	390.296	4.711	0	1	GJAF	
COc1ccccc1/C=C/[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587808981	PETCNHVNIDIPGM-KBKKWDIXSA-N	376.269	4.886	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)CC3(CCCC3)C2)N1	587818362	QYSFVLRCBUXYEQ-BLVKFPJESA-N	380.301	4.631	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1ccc(Cl)c(C)c1	587869205	CDDSMZWNBDHRAY-UHFFFAOYSA-N	388.826	4.769	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)CSc1ccccc1OC	587872659	QANPCGRQTORVSR-UHFFFAOYSA-N	386.448	4.529	0	1	GJAF	
CC(=O)CCCC[C@@]1(c2ccnc(Cl)c2)NCCc2c1sc(C)c2C	963012925	RRYWGZIIVHJYKD-FQEVSTJZSA-N	376.953	4.952	0	1	GJAF	
Fc1cccc2c1[C@H](c1ccc(Cl)c(Br)n1)N1CCC[C@@H]1C2	963093403	BOBOZMVUZKNZGI-BZNIZROVSA-N	381.676	4.747	0	1	GJAF	
COc1cccc([C@@H]2CC(=O)C[C@]3(C2)c2ccc(F)cc2C[C@H]2CCCN23)c1	963099667	POJWYMIELPJJEA-DRMXPCRNSA-N	379.475	4.587	0	1	GJAF	
Fc1cccc([C@]2(CCC3OCCCO3)c3c(F)cccc3C[C@H]3CCCN32)c1	963100872	IYXMGFGPKMKZIR-HYBUGGRVSA-N	399.481	4.772	0	1	GJAF	
CC(C)C[C@H]1C[C@]2(Oc3c(C=O)c(O)c(C=O)c(O)c31)[C@H]1CC[C@@H](C1)C2(C)C	2356441365	PAWNVKBKXALINZ-NIUAMNACSA-N	386.488	4.830	0	1	GJAF	
CC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@@H]1C(C)(C)C(=O)CC[C@@]1(C)O	2356619530	JSAUTOOLCZCTFD-HYBUGGRVSA-N	398.499	4.655	0	1	GJAF	
CC(=CCOC(=O)CC(=O)O)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	2356632171	GQOFKOGSLKPHLC-HTUUBCJYSA-N	394.552	4.724	0	1	GJAF	
CC(=O)OCC[C@H](C)CCc1c(C)c(C)cc2c1CC[C@H](OC(C)=O)C2(C)C	2356681488	WFMVHLLHFZKMPG-CMJOXMDJSA-N	388.548	4.981	0	1	GJAF	
CN(C)[C@@H]1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1	28116496	LJZCBRBAZOERPC-XMMPIXPASA-N	385.511	4.746	0	1	GJAF	
Cc1cccc(C)c1OCCNCCOc1ccccc1OCc1ccccc1	64447660	BASQZMOJDHSJPS-UHFFFAOYSA-N	391.511	4.930	0	1	GJAF	
CC(C)C[C@@H]1C[C@@]2(CC[C@@]3(C(C)C)C[C@@H]32)Oc2c(C=O)c(O)c(C=O)c(O)c21	104351584	DRQVGVASTZKOLP-OQUCYHQFSA-N	386.488	4.830	0	1	GJAF	in-man
Cc1ccc2occ([C@@H]3C[C@H](OCC(C)C)ON3c3ccccc3)c(=O)c2c1	136826817	OWBHILWOOVIGBV-RBBKRZOGSA-N	379.456	4.983	0	1	GJAF	
CC(=O)OC/C=C(\C)CC/C=C(\CC/C=C(\CO)CCC=C(C)C)C(=O)O	238744302	MFBPVHQQRFWWCB-SIDAKAIMSA-N	378.509	4.732	0	1	GJAF	
Ic1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1	586889395	NAOOPZLFBKSGTB-KSSFIOAISA-N	386.236	4.539	0	1	GJAF	
COc1ccc(C=O)c2cc(-c3nc4c(F)c(Br)ccc4[nH]3)oc12	586904598	YNMFWPUKDBXQEX-UHFFFAOYSA-N	389.180	4.699	0	1	GJAF	
COc1cc2nc(-c3nc(Br)sc3C3CC3)[nH]c2cc1Cl	587013498	YMWHUFNEHFATPQ-UHFFFAOYSA-N	384.686	4.988	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c([C@H]3Cc4ccccc4S3)nc2c1	587042068	HIGGVPHQDKEJIB-CQSZACIVSA-N	389.274	4.502	0	1	GJAF	
COc1ccc(-c2nc3c(F)cnc(Br)c3[nH]2)c(C(F)(F)F)c1	587096859	CITQCVMFCBIULA-UHFFFAOYSA-N	390.134	4.554	0	1	GJAF	
N[C@H](N=O)c1ccc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c2c1	587137255	WDUIURKFFGIOHV-CYBMUJFWSA-N	383.608	4.509	0	1	GJAF	
Fc1ccccc1-c1cccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1	587153128	LRHNKRYWWAZIRI-UHFFFAOYSA-N	387.458	4.868	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)([C@H](C)Oc1ccc(Cl)cc1Cl)[C@@H](C2)C3=O	587422291	YAPPOGGOHAAELV-YOKVUHJFSA-N	393.266	4.976	0	1	GJAF	
C[C@@]1(c2ccc(O)c3ncccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587585753	HOKUCWBZPHJSNS-RDPSFJRHSA-N	399.402	4.523	0	1	GJAF	
CCOc1c(OC)cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587594763	ITVXCRNNMFLXNH-AUSIDOKSSA-N	392.407	4.502	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(F)(F)C(F)(F)F)N1	587711366	WYPQQICEVWTQIJ-KBUNVGBDSA-N	376.138	4.535	0	1	GJAF	
Cc1cc(F)cc2c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)n[nH]c12	587733163	NOALLNALEPFUFK-VVVCHXIZSA-N	392.247	4.536	0	1	GJAF	
CCN(CC)[C@@H]1CCCC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587757315	UKQBZFAOKHSTJO-MJXNMMHHSA-N	383.349	4.602	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@@H]2[C@@H]2CCOC2)N1	587836425	UPBVXCDGTDWYLA-DZDCQFRTSA-N	382.317	4.544	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]([C@@H]3CCOC3)C2)N1	587836873	YJGNJMFVMBXYDC-QGDIXAPHSA-N	382.317	4.544	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc([C@H]3CCCO3)s2)N1	587855763	VZJFNMZFANEJFP-VYROHLMNSA-N	397.313	4.520	0	1	GJAF	
Cc1cc(OC(C)(C)C)n(-c2nn(COc3ccccc3F)cc2Cl)c1O	587945831	ORAHBJPHUMYCSX-UHFFFAOYSA-N	393.846	4.694	0	1	GJAF	
COc1ccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1O	653882856	JPYJUJIUBDJECQ-UHFFFAOYSA-N	399.350	4.553	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OCC(F)F)c(OC)c2)N1	962965211	ZIAFSRHVRAUWLL-SZNDQCEHSA-N	386.442	4.834	0	1	GJAF	
COc1ccc([C@]2(C)NCCc3c(OC)ccc(Cl)c32)cc1Br	963268941	BMYJYYRBYUXERN-SFHVURJKSA-N	396.712	4.529	0	1	GJAF	
C[C@@]1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccccc1	1772642659	DWSIEQFRDKUDIW-FFODHNNBSA-N	385.463	4.816	0	1	GJAF	
CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CNCCO)c4ccccc43)CC2)CC1	1857579220	MWMHYNCBTDRUCG-GRGXKFILSA-N	397.607	4.575	0	1	GJAF	
COc1ccc2c(c1)c(CCNCc1cc(OC(F)(F)F)ccc1F)cn2C	1857754869	PFZFOYPSSMZOAZ-UHFFFAOYSA-N	396.384	4.557	0	1	GJAF	
O=C(c1ccc(CN2CCCCC2)cc1)N1CCc2cc(C(F)(F)F)ccc21	1911585623	ICCXLCLTMNCZPE-UHFFFAOYSA-N	388.433	4.894	0	1	GJAF	
Cc1ccc(NC(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2Cl)cc1	645317	OVAUNIAVRPZSSZ-UHFFFAOYSA-N	385.872	4.734	0	3	GJAF	
COc1ccc2c(Sc3ccccc3)c(C(=O)NCc3ccccn3)[nH]c2c1	6780647	LWGKOKAJIFWJFA-UHFFFAOYSA-N	389.480	4.653	0	1	GJAF	
C[C@H](CN1CC[C@@]2(C)c3ccc(O)cc3C[C@@H]1C2(C)C)OCc1ccccc1	13475614	UDESXJATSXUHTE-MQVPCNEGSA-N	379.544	4.912	0	1	GJAF	
CCc1nc2c(n1[C@@H](C)C1CC1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl	13582803	VDLMRSIFFHCTNN-NSHDSACASA-N	393.318	4.905	0	1	GJAF	
COc1ccc(Cn2c3c(c4ccccc4c2=O)[C@@H](OC)c2ccccc2-3)cc1	29129345	TWQLMTGBXAJYLJ-DEOSSOPVSA-N	383.447	4.775	0	1	GJAF	
O=S(=O)(Nc1ccc2c(c1)ncn2Cc1ccccc1)c1ccccc1Cl	40379700	WQOZQUOBLZIYNU-UHFFFAOYSA-N	397.887	4.539	0	1	GJAF	
CCCc1c(Cl)cc(CNCCCNc2nc3cnccc3[nH]2)cc1Cl	45301267	UWLKHMKWUSLYEF-UHFFFAOYSA-N	392.334	4.809	0	1	GJAF	
CC(=O)Nc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1	66157392	SCHLECICGZAQHZ-UHFFFAOYSA-N	397.862	4.760	0	1	GJAF	
COCCCNc1ncc(-c2nc3ccccc3s2)c(-c2ccccc2)n1	82162510	VMCLOOVVAFFSSG-UHFFFAOYSA-N	376.485	4.869	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\C[C@@H](C)CC(=O)O	100802074	COKGDDLJFBJGKR-MBEFSRLCSA-N	398.543	4.948	0	1	GJAF	
Nc1nc(N)c2cc(Oc3ccc4cc(Br)ccc4c3)ccc2n1	143994999	LCCXEIHSUMFEAC-UHFFFAOYSA-N	381.233	4.502	0	1	GJAF	
c1ccc(-c2csc3ncnc(N4CCC[C@H](CNC5CCC5)C4)c23)cc1	146545022	XDZMCTJDWAPQQO-MRXNPFEDSA-N	378.545	4.717	0	1	GJAF	
Cc1c(O)ccc(NC(=O)c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)c1C	166677902	AKTGVWPCEZCBSC-UHFFFAOYSA-N	397.438	4.681	0	1	GJAF	
O=Cc1cc(Br)cc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1	586982762	PRKNKOHGFXUFJM-UHFFFAOYSA-N	385.139	4.704	0	1	GJAF	
Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cccc(C)c3[nH]1)N2	587030620	GOIXUYMMZFLKNY-UGMNDJHYSA-N	384.530	4.998	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OC(F)F)c(OCC3CC3)c1)O2	587382208	KFAUQRYXYWQBIK-SFHVURJKSA-N	389.398	4.674	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cccc4cc(O)[nH]c14)[C@@H](C2)C3=O	587437744	JPVIZCRFKRKFHE-UQBPGWFLSA-N	397.430	4.573	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCc3c1ccc(OC)c3OC)CC2=O	587484105	WFOURQWEHOTWQE-HSZRJFAPSA-N	382.456	4.559	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnc(-c3ccc(OC)cc3)nc1)CC2=O	587486141	AIGGFNZIPGDKLH-OAQYLSRUSA-N	390.439	4.517	0	1	GJAF	
O=C1C[C@H](c2cc3c(cc2OC(F)F)OCO3)Oc2c1ccc1c2CCCC1	587502118	CUIYTWLRAQOHBI-MRXNPFEDSA-N	388.366	4.602	0	1	GJAF	
CCOc1c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)nn1CC(C)C	587515043	IODJWIBHBXPPEP-FQEVSTJZSA-N	382.504	4.832	0	1	GJAF	
COc1cc2c(cc1OC)[C@]1(CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587526086	RMVLMGFXHUKQKL-DEOSSOPVSA-N	378.468	4.780	0	1	GJAF	
COc1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587594557	ORWWDQCRMIHKBQ-XXBNENTESA-N	376.408	4.721	0	1	GJAF	
CC[C@]1(c2ccc(O)cc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587612839	WXWLSRIKRBOMBZ-NZQKXSOJSA-N	376.408	4.673	0	1	GJAF	
CCOC(=O)c1c([C@H]2CCCN2C(=O)OC(C)(C)C)[nH]c2cc(F)ccc12	587636773	IBUMKLLYIFMCQY-OAHLLOKOSA-N	376.428	4.556	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3nc(Cl)ccc23)N1	587707426	VPRPRIVEKQJSIK-BCTVWOGZSA-N	394.675	4.742	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCCF)cc2)N1	587719701	QZKOISMFFRFOEF-HXPMCKFVSA-N	396.275	4.950	0	1	GJAF	
C[C@H]1Cc2cc(F)ccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587727395	CDTHOXFHIPSPBN-QQKBFRNYSA-N	378.260	4.697	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnc3ccc(F)cc23)N1	587729841	HWYGQHAYFVZTBU-GIGQVBGESA-N	389.243	4.899	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3cc(F)cc(F)c32)N1	587737559	GBONBQIWNLQVNT-YYSFKGJASA-N	382.223	4.590	0	1	GJAF	
N=c1[nH][nH]cc1-c1nc(-c2c(-c3ccc(F)cc3)[nH]c3ccccc23)cs1	587923054	MRHQHQLBPLIUON-UHFFFAOYSA-N	375.432	4.900	0	1	GJAF	
COc1ccc2c(c1)CCC=C2Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	587934643	LFNBHJZWNWQXFJ-UHFFFAOYSA-N	394.784	4.558	0	1	GJAF	
C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]12NCCc1cccc(-c3ccccc3)c12	962661366	CHAFHOWDPODABV-BVZFJXPGSA-N	392.543	4.972	0	1	GJAF	
N=c1ccc(-c2cn3c(-c4ccc(Oc5ccccc5)cc4)cnc3cn2)c[nH]1	1857592482	RDFXPHZHKQOXAP-UHFFFAOYSA-N	379.423	4.663	0	1	GJAF	
COc1ccc(NC(=O)C2CCN(c3ccccc3Cl)CC2)cc1Cl	1857593593	QWFCKUIDZKJDLC-UHFFFAOYSA-N	379.287	4.857	0	1	GJAF	
COc1ccc([C@H](C)c2cc(OC)c(OC)c(OC)c2)cc1OC(F)(F)F	1857633948	TZEGCVKUWHHYKU-NSHDSACASA-N	386.366	4.771	0	1	GJAF	
O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1cccc2ccccc12	1857760387	XSDIDNPDOVZCQG-UHFFFAOYSA-N	391.434	4.735	0	1	GJAF	
COc1ccccc1N1CCN(CCCCOc2ccc3ccccc3c2)CC1	1857771867	QKFLRRKMULJOPR-UHFFFAOYSA-N	390.527	4.830	0	1	GJAF	
CC(C)(CCCCOc1cc(-c2ccccc2)c2ccccc2n1)c1nnn[nH]1	13729684	LDKPOOHKMCUVSR-UHFFFAOYSA-N	387.487	4.942	0	1	GJAF	
O=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1cccc(Cl)c1	14945201	QUVPRPXHCUGNKK-UHFFFAOYSA-N	377.831	4.894	0	1	GJAF	
Brc1cc2[nH]c3c(C4=NCCC4)nccc3c2cc1Br	15209844	CEVXPWCTZXWSHH-UHFFFAOYSA-N	393.082	4.824	0	1	GJAF	biogenic
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cnc4ccccc4n3)cc2)n1	34660845	ZMKCAJWGTIMPTC-UHFFFAOYSA-N	393.450	4.671	0	1	GJAF	
Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(F)cc4)cn3)cn12	43079622	WIDCKLCQXPEKSY-UHFFFAOYSA-N	386.430	4.974	0	1	GJAF	
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCOc1ccccc1/C=C/C(=O)O)O2	45351557	FFXXDYJVLLGASF-GTCGAKFVSA-N	396.483	4.968	0	1	GJAF	
COc1ccc(Oc2c(Cl)cnn(-c3cc(Cl)cc(Cl)c3)c2=O)cc1	66136595	NPYXJWRJHFFVSN-UHFFFAOYSA-N	397.645	4.994	0	1	GJAF	
COCCNc1ncc(-c2nc3ccccc3s2)c(-c2cccc(C)c2)n1	82173898	MWKXYDCMJXGARR-UHFFFAOYSA-N	376.485	4.787	0	1	GJAF	
Cc1cc(C(=O)c2ccccc2)ccc1-c1nc(C2CCC2)n2ccnc(N)c12	96168112	CZIVJAADYKUEJN-UHFFFAOYSA-N	382.467	4.785	0	1	GJAF	
CCC/C=C/CO[C@]1(c2ccc(Cl)cc2)SC=C(C)n2c1noc2=O	96914323	KYTNCWKDJZRCNR-DUMMIQTOSA-N	378.881	4.629	0	1	GJAF	
COc1cccc(Nc2nc(NC(=O)C(C)(C)C)nc3[nH]c4ccccc4c23)c1	96923696	OKKWVCUDCSXQRP-UHFFFAOYSA-N	389.459	4.848	0	1	GJAF	
O=C(N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@@H]21)c1ccc(Cl)cc1Cl	169349589	IPDDIRKMHXLCKE-ZAAXVRCTSA-N	389.326	4.634	0	1	GJAF	
CCCC(Br)(CCC)c1nc2ccc(CC(=O)OCC)cc2[nH]1	586970241	CGNJRBSKFIPPPX-UHFFFAOYSA-N	381.314	4.859	0	1	GJAF	
O=C1CSc2ccc(-c3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)cc2N1	587044337	SNIGZDXNAXRLIB-UHFFFAOYSA-N	399.781	4.826	0	1	GJAF	
Cc1nc2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c2cc1Br	587071744	QRGXLEIMWXGXBK-UHFFFAOYSA-N	388.656	4.739	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(-c3cc(-c4ccc(F)cc4)n(C)c3C)[nH]c2c1	587165909	GFKJODIOTJSDOS-UHFFFAOYSA-N	391.446	4.789	0	1	GJAF	
CC(=O)N[C@H](Cc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)c1ccc(C)cc1	587205597	CLAULUWLVRCUQO-OAHLLOKOSA-N	395.812	4.963	0	1	GJAF	
CC(C)n1ccc(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1	587337561	BGEJQYLIARBAOU-JTHBVZDNSA-N	394.446	4.669	0	1	GJAF	
COC[C@]1(Cc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587344446	COHZLNZTQPCDAA-VWNXMTODSA-N	392.426	4.518	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCC[C@H]([C@H]3CCOC3)C2)[C@@H]1c1ccc(F)cc1	587355054	CFKHFOOXKQFTTP-APWLEZBQSA-N	396.458	4.856	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@@H](CC)C(=O)OCC)CC2=O	587480540	LBLNMODSQNKSQJ-CYFREDJKSA-N	396.483	4.795	0	1	GJAF	
CCOc1cc2c(c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c1)O[C@@H](C)C2	587530430	BVSIZKWUSKMKEF-FPTDNZKUSA-N	378.468	4.994	0	1	GJAF	
COc1ccc(C)cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587595272	QPTZDLFMMNXNOP-OFNKIYASSA-N	376.408	4.586	0	1	GJAF	
COc1ccc(Cl)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587695639	OHTUZVAWSUGJCW-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3ccc(Cl)nc32)N1	587702705	FBKVSLYDJZGODI-MLCYQJTMSA-N	395.703	4.751	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F	587726670	YRGHTELIONLVIJ-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCCCC3)o2)N1	587765262	JAUGPSBADFUXND-BLVKFPJESA-N	393.300	4.795	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3cc[nH]n3)s2)N1	587847863	MBTFDHPTDBKMOX-VVVCHXIZSA-N	392.297	4.663	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cnc3ccsc3c2)N1	587855504	GLTQRXBTPMXYQN-MGNBDDOMSA-N	391.309	4.996	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nc3ccccc3s2)N1	587857475	KKEOOLHKCKNUGG-YPMLDQLKSA-N	391.309	4.996	0	1	GJAF	
COc1cc(-c2ccccc2)c(OC)n1[C@@H](COc1cc(F)cc(F)c1)N=O	587944246	CVHHGIBFQOOAHE-SFHVURJKSA-N	388.370	4.795	0	1	GJAF	
CC1=C(c2ccc3nc(Cc4ccccc4-c4ccccc4)[nH]c3c2)NNC(=O)C1	587962787	YURBSOSYXMSVRE-UHFFFAOYSA-N	394.478	4.576	0	1	GJAF	
Cc1c(F)ccc2c1[C@@]1(NCC2)C(Oc2ccccc2)=COc2cc(O)ccc21	962376739	QKYKJECMKDOYLI-DEOSSOPVSA-N	389.426	4.542	0	1	GJAF	
Fc1cccc([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1F	962634285	MJRPEAVEEQLKFA-NTKDMRAZSA-N	376.450	4.801	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(Cl)nc(Cl)nc2Cl)N1	962947459	NGVGQDGQGJSJJF-RMLUDKJBSA-N	381.694	4.932	0	1	GJAF	
Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(N2CCOCC2)n1	1857650819	LXDKMQMYOSWIFV-UHFFFAOYSA-N	394.544	4.710	0	1	GJAF	
CC(=O)O[C@H](C)C(=O)C[C@@H]1C(C)(C)CCC[C@@]1(C)C(=O)CCc1ccoc1	2356627483	KMEPKEFHJNCARE-YIFZBPKDSA-N	376.493	4.525	0	1	GJAF	
CCOC(=O)c1ccc(CNCc2cccc(OCc3ccccc3)c2)cc1	3026191	BRLBWYSBQMRXMW-UHFFFAOYSA-N	375.468	4.732	0	1	GJAF	
O=C(c1ccco1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2	3955731	UQZBZJROIDVZSL-UHFFFAOYSA-N	386.495	4.607	0	1	GJAF	
O=C(c1ccc(F)cc1)C1CCN(CC[C@H]2CCc3sccc3C2=O)CC1	12356216	AJNQCCIFRZGSQR-MRXNPFEDSA-N	385.504	4.617	0	1	GJAF	
CCCCN(C)[C@@H](c1cccc(O)c1)C(C)(C)C(=O)NCCc1ccccc1	27621720	NMLBEHOEQVRGEY-QFIPXVFZSA-N	382.548	4.550	0	1	GJAF	
O=c1c2cc(F)c(-c3ccc4[nH]ccc4c3)cc2n(C2CC2)c2snc(O)c12	28570073	KIIHYLQTRPZXOO-UHFFFAOYSA-N	391.427	4.939	0	1	GJAF	
CCNC(=O)Oc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(CC1CCC1)CC3	28709228	CDJRHRPFKCSONV-SSPYTLHUSA-N	382.548	4.653	0	1	GJAF	
Nc1ncnc2sc(-c3c(-c4ccccc4)ncn3CC3CCCCC3)nc12	38625904	FACMGTJQTMTYEF-UHFFFAOYSA-N	390.516	4.779	0	1	GJAF	in-vitro
O=C(O)c1cccc(-c2cnc([C@H](O)CCCCCCc3ccccc3)o2)n1	40576641	WLABLOBUPDZBNJ-LJQANCHMSA-N	380.444	4.661	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)no1	49047630	KXJGDQGCCWDCED-UHFFFAOYSA-N	378.432	4.868	0	1	GJAF	
O=C(Nc1cccnc1)N1CCc2cccnc2[C@H]1c1ccc(C(F)(F)F)cc1	59185610	GFCKYRRYSOERHO-LJQANCHMSA-N	398.388	4.675	0	1	GJAF	
COc1ccc(Nc2cc(Nc3ccc(OC)cc3)nc(N3CCCC3)n2)cc1	73161807	ZFPQOGSFGDVAFA-UHFFFAOYSA-N	391.475	4.581	0	1	GJAF	
CCCCNc1ncc(C(=O)N(CC)Cc2ccccc2)c(-c2ccco2)n1	82142910	YMMRFNXQKCAXAM-UHFFFAOYSA-N	378.476	4.611	0	1	GJAF	
CCC[C@H](CC(=O)CC(=O)CCc1ccc(O)c(OC)c1)c1cccc(O)c1	85627217	DCSQXKRCOFCMJX-QGZVFWFLSA-N	384.472	4.541	0	1	GJAF	biogenic,in-vitro
Fc1ccc(F)c(CN2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3ccccc3)cc2)c1	100113752	PHQFGHAZIBWZTN-BKFWDETESA-N	376.450	4.572	0	1	GJAF	
CCc1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1	586948771	NQKMVIOLPJAPFL-UHFFFAOYSA-N	391.496	4.902	0	1	GJAF	
COc1cc(OC)c2[nH]c(COc3ccc(Cl)cc3Br)nc2c1	586977309	KXJYEZYOCHQOPL-UHFFFAOYSA-N	397.656	4.575	0	1	GJAF	
N[C@H](Cc1nc2cc(Br)cc(Cl)c2[nH]1)c1ccccc1Cl	587055328	ASNWKEKXEIDITD-GFCCVEGCSA-N	385.092	4.875	0	1	GJAF	
C[C@@H](c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)n1cc(Cl)cn1	587080070	QJRBJXXHMDUFQO-LURJTMIESA-N	393.594	4.803	0	1	GJAF	
COc1ccc(-c2nc3ccc(Br)c(O)c3[nH]2)c(C(F)(F)F)c1	587095575	LKHZTGBXPXWCIQ-UHFFFAOYSA-N	387.155	4.725	0	1	GJAF	
O=C1c2ccc(O)cc2OC2(CCC3(CCCO3)CC2)[C@H]1c1ccc(F)cc1	587355563	DUOZMNYGFWHOIO-RBKXMNCYSA-N	382.431	4.752	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(OC[C@H]3CCCCO3)c(F)c1)O2	587387003	YTCADIGNPYGKRW-WAIKUNEKSA-N	399.462	4.545	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cc(F)c(C(F)(F)F)c(F)c1)[C@@H](C2)C3=O	587419580	HBEMLHNKRGGWSB-BBATYDOGSA-N	384.300	4.655	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)(c1ccc(Cl)cc1)CC2=O	587462977	SDNATAGJXNINKT-GNNUASRNSA-N	385.891	4.934	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N)cc2Cl)N1	587692372	HAUMTNHZPNLPHL-XYZCENFISA-N	383.692	4.622	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCOc3ccc(F)cc32)N1	587727798	DLBFCCXSQNRGKT-WYRIXSBYSA-N	394.259	4.678	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCNc3ccccc32)N1	587789938	CBCZPECJQBOQEW-BUXKBTBVSA-N	375.285	4.572	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc3c2NCCC3)N1	587800109	ZYZBHWBAKGGTKT-WYRIXSBYSA-N	375.285	4.570	0	1	GJAF	
CCCCC(=O)Nc1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1	587873776	MEDIQGFPEOJSTR-UHFFFAOYSA-N	379.391	4.612	0	1	GJAF	
Cc1ccoc1C(=O)Nc1ccc(N2CCc3ccccc3C2=O)c(Cl)c1	653740611	BXIWLGFZMVSNKL-UHFFFAOYSA-N	380.831	4.697	0	1	GJAF	
COc1ccc2c(c1OC)[C@]1(c3ccccc3-c3cc(F)ccc31)N(C)[C@H](C)C2	962624175	DRHPDITYANQHBG-SGANQWHYSA-N	389.470	4.992	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@](c1ccc(F)c(F)c1)(C1CCC1)NCC3	963050809	DCDFQHYONDILKW-HSZRJFAPSA-N	380.438	4.711	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1[C@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963175696	MFYXWVZVUYXDDO-UKYNSIFLSA-N	375.818	4.825	0	1	GJAF	
COc1cc(O)cc([C@H]2c3cc(OC)ccc3CCN2Cc2ccc(F)cc2)c1	963304191	SAEBWKKQZOYQES-DEOSSOPVSA-N	393.458	4.696	0	1	GJAF	
CCCCCn1c(=O)sc2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc21	1857594910	HTCJYGQIQXMFBY-UHFFFAOYSA-N	398.572	4.952	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCCC	4310419	HWPLNMRDRIBSDA-RTWAWAEBSA-N	390.524	4.634	0	1	GJAF	
COc1cc(OC)c(NC(=O)[C@H](Cc2ccccc2)n2cccc2)cc1Cl	5055277	BRBRECJMTYHQFM-SFHVURJKSA-N	384.863	4.581	0	1	GJAF	
COc1ccc(C(SCCO)(c2ccccc2)c2ccc(OC)cc2)cc1	6018648	YFOPZJSUVYFWLU-UHFFFAOYSA-N	380.509	4.721	0	1	GJAF	
Cc1nn2c(C)c(C(=O)NC[C@H](C)c3ccccc3)cnc2c1-c1ccccc1	8603339	SCIMFZAHRKWUME-INIZCTEOSA-N	384.483	4.547	0	1	GJAF	
CC(C)CC1=NCCc2ccc(NC(=O)c3ccc4cc(C(=N)N)ccc4c3)cc21	13532820	KAYDXYLLTFTKMT-UHFFFAOYSA-N	398.510	4.767	0	1	GJAF	
Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(NCCN)c12	13835479	MYTZJXIHAJYXDZ-GOSISDBHSA-N	385.515	4.695	0	1	GJAF	
Cc1c(C(=O)NC2CCCCCC2)sc2ncnc(N3CCCC[C@@H]3C)c12	27534568	UYWWYDZDPFYACH-AWEZNQCLSA-N	386.565	4.831	0	1	GJAF	
NC(=O)c1cnc2ccc(-c3cncs3)cc2c1Nc1ccc(F)c(Cl)c1	45228802	VUHUFXYMOCQDNL-UHFFFAOYSA-N	398.850	4.993	0	1	GJAF	
CCc1c(Sc2ccccc2)n(OCc2ccc(C)cc2)c(=S)[nH]c1=O	103176894	QIADFZXBCRFCCX-UHFFFAOYSA-N	384.526	4.557	0	1	GJAF	
Nc1nc(-c2ccc(F)cc2)cc(-c2ccc(-n3cnc4ccccc43)cc2)n1	103181505	NEPBQYQCPJYPSB-UHFFFAOYSA-N	381.414	4.871	0	1	GJAF	
CC(C)(C)c1cc(SCc2ccc(C(=O)O)cc2)nc(-c2ccccn2)n1	103418488	CFRWAIKZDCILEH-UHFFFAOYSA-N	379.485	4.827	0	1	GJAF	
CCCn1ccc2c(NCc3cccc(OC(F)(F)F)c3)cccc2c1=O	169329913	XNEFLZMHAJUXPW-UHFFFAOYSA-N	376.378	4.922	0	1	GJAF	
Fc1ccccc1[C@H](c1ccc(OCCN2CCOCC2)cc1)c1cccs1	299863705	POYNBMMZOZPEPP-QHCPKHFHSA-N	397.515	4.778	0	1	GJAF	
Oc1ccc(-c2ccc(OCc3ccc4[nH]ccc4n3)cc2)c(-c2ccncc2)n1	473157267	UXXCEOHGXHKBFA-UHFFFAOYSA-N	394.434	4.972	0	1	GJAF	
CC[C@H]1OCCC[C@@H]1c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	586911903	MXSMJRIIKOGZET-JOYOIKCWSA-N	393.203	4.897	0	1	GJAF	
O=C(O)COc1ccccc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587105909	GYDKDQVMJPBODI-UHFFFAOYSA-N	381.387	4.577	0	1	GJAF	
Cc1ccc2c(ccc3nc([C@@H]4CCCN4C(=O)Nc4ccc(F)cc4)[nH]c32)n1	587167047	GCWFDFYCMZEKGR-IBGZPJMESA-N	389.434	4.928	0	1	GJAF	
COc1cc2nc([C@@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c2cc1F	587192010	QFHUAHIHONPTPP-GOSISDBHSA-N	385.439	4.667	0	1	GJAF	
Cc1cc(Br)cc2nc([C@H]3CCC[C@@H]3NC(=O)OC(C)(C)C)[nH]c12	587232836	CSXAGMWSXKOROG-STQMWFEESA-N	394.313	4.795	0	1	GJAF	
NC(=O)Nc1ccc(-c2nc3cc(Br)c(C(F)(F)F)cc3[nH]2)cc1	587243296	IRUOOXJJIHQRSW-UHFFFAOYSA-N	399.170	4.502	0	1	GJAF	
Nc1ccc2c(c1)[C@@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335858	MTGNQNYFAVIGGW-LADGPHEKSA-N	389.426	4.704	0	1	GJAF	
COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(F)c1	587335962	RXPNLNQCLJKXHF-GGAORHGYSA-N	396.389	4.953	0	1	GJAF	
CC(C)n1ccc(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1	587337559	BGEJQYLIARBAOU-GGAORHGYSA-N	394.446	4.669	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1sc(-c4cccc(F)c4)nc1C)[C@@H](C2)C3=O	587429731	WSYGFFAYBLPZLX-AOMKIAJQSA-N	395.455	4.929	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccnc1NC(=O)OC(C)(C)C)CC2=O	587468354	FORSWHHGGLKPLU-SFHVURJKSA-N	398.459	4.793	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(OC)cc1)(C1CCOCC1)CC2=O	587492597	RGQCWGKEYBQJBE-XMMPIXPASA-N	396.483	4.641	0	1	GJAF	
CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3	587518220	COVQJJGTPLFLHH-YFBXQHAESA-N	397.515	4.831	0	1	GJAF	
C[C@@]1(c2c(F)ccc(F)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587556916	KZRAPZRQNKXHIO-UTKZUKDTSA-N	386.325	4.687	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cn(C)c3ccccc23)N1	587758098	PJFAFYBHRKZGJT-ODXCJYRJSA-N	387.296	4.878	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccccn2)N1	587772008	MVNZEYMJGKIWSC-QKKBWIMNSA-N	397.291	4.809	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3ccccc3n2)N1	587780011	XKJGJJHFDKSLSO-FKIZINRSSA-N	385.280	4.934	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncc(-c3ccccc3)[nH]2)N1	587791959	NHTIEGFIJFDRAP-ADLMAVQZSA-N	386.268	4.602	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)Cc2ccccc2)N1	587814632	VBFRMCFMKZKVEK-XCLFUZPHSA-N	390.296	4.540	0	1	GJAF	
CCC[C@@H]1c2ccccc2[C@H]1CCCCc1cc(O)cc(OS(=O)(=O)O)c1	2356807533	XVMWBMRETWHKGL-OALUTQOASA-N	390.501	4.968	0	1	GJAF	
COC(=O)c1cc([C@@H](c2ccccc2O)[C@H]2CCC(C)(C)O2)n2ccccc12	203472034	DBJPNPDVBKYFBT-NHCUHLMSSA-N	379.456	4.521	0	3	GJAF	
O=S(=O)(N=[S@@](=O)(/C=C/c1ccccc1)c1ccccc1)c1ccccc1	13402127	WLYSQCJRGAVTEQ-YFDWJFFGSA-N	383.494	4.573	0	1	GJAF	
O=C(c1ccc(Br)cc1)N1CCCC(c2ccc(Cl)cc2)=N1	13744684	XPTQEZCSKFHDNI-UHFFFAOYSA-N	377.669	4.743	0	1	GJAF	
CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cccc2C)cc1	13814328	VRGXOXPEPQLCSM-UHFFFAOYSA-N	376.544	4.971	0	1	GJAF	
CC(C)=CC[C@@H](O)/C(C)=C\[C@H](O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1	14825467	NFXNEAJDYTXPLG-LQJOIMTOSA-N	398.499	4.533	0	1	GJAF	endogenous,in-man
O=c1ccoc2cc(OCCCN3CCC(Cc4ccc(F)cc4)CC3)ccc12	26745096	HWLGNPPCIOVIBN-UHFFFAOYSA-N	395.474	4.656	0	1	GJAF	
CNC(=O)Oc1cc(C)c(/C=C/c2cncc(C(=O)OC(C)(C)C)c2)c(C)c1	40576693	KYRLDQMJEUTMEW-BQYQJAHWSA-N	382.460	4.542	0	1	GJAF	
CN(C)c1ccc(NC(=O)Nc2ccnc3ccc(Br)cc23)cc1	45211395	FXEFPIJQQYGOJX-UHFFFAOYSA-N	385.265	4.707	0	1	GJAF	
FC(F)(F)c1ccc(O[C@@H](CCn2ccnc2)COc2ccccc2)cc1	45367449	AETCGTDRNIFRKZ-IBGZPJMESA-N	376.378	4.819	0	1	GJAF	
COc1ccc(OC)c(CNc2ccc(NC(=O)Nc3ccccc3)cc2)c1	71294417	FFLUTDAYPJOGIF-UHFFFAOYSA-N	377.444	4.960	0	1	GJAF	
COc1ccc(-c2ccc3nnc(-c4cccc(OC(F)(F)F)c4)n3c2)cc1	82082407	UCDIXACFAJQAIB-UHFFFAOYSA-N	385.345	4.971	0	1	GJAF	
CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)c(C)cc3n2)cc1	95591792	HHCGZHIZMMSLLF-MRXNPFEDSA-N	397.482	4.941	0	1	GJAF	
CSc1cccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3)C2)c1	96272131	GWOYPRVQVUHBBV-OAHLLOKOSA-N	388.920	4.553	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O	101232435	VGRCPALIWBYEPM-SYJKIYRUSA-N	384.516	4.702	0	1	GJAF	
COc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1OC	144400077	BHOBDKZZKVUGEV-UHFFFAOYSA-N	386.407	4.679	0	1	GJAF	
CC/C=C/C/C=C\C/C=C\C/C=C\C/C=C/CCCC(=O)OC[C@H](O)CO	169364300	DFRRSBYSSXKROX-HJOSYDHFSA-N	376.537	4.805	0	1	GJAF	
COc1ccc(C2=NN(c3nc(O)cs3)[C@H](c3ccc(Cl)cc3)C2)cc1	169726255	IQHQBPXIDRMFMS-KRWDZBQOSA-N	385.876	4.866	0	1	GJAF	
Cc1nn(Cc2nc3ccc(Oc4ccccc4)cc3[nH]2)c(C)c1Br	586978929	LXHNNLBUUMOZIY-UHFFFAOYSA-N	397.276	4.979	0	1	GJAF	
COC(=O)[C@@H](c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)C(F)(F)F	586992964	IXWFNUDIEQWSKI-QGZVFWFLSA-N	385.341	4.574	0	1	GJAF	
COc1ccc2nc(-c3nc4cc(-c5ccc(N)c(N)c5)ccc4[nH]3)sc2c1	587035209	NNXUEMUCCYWHLE-UHFFFAOYSA-N	387.468	4.680	0	1	GJAF	
CCOc1cc(/C=C\c2nc3cc(OC)c(F)cc3[nH]2)ccc1OC(F)F	587130903	QMIGZBJRJSSTCS-ALCCZGGFSA-N	378.350	4.881	0	1	GJAF	
Cc1cccc(NC(=O)Cc2nc3cc(Br)cc(Cl)c3[nH]2)c1C	587239843	YMUQYMOJCOIACG-UHFFFAOYSA-N	392.684	4.777	0	1	GJAF	
Cc1nc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)s1	587372736	GDZUXVIQLLOGCU-NQIIRXRSSA-N	383.444	4.879	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@H]1CCC[C@H]1C(=O)O)CC2=O	587489554	NVDCNZUGBZMULZ-MTJJIEKYSA-N	394.467	4.706	0	1	GJAF	
O=C1C[C@@H](c2cn(-c3ccc(F)cc3Cl)nn2)Oc2c1ccc1c2CCCC1	587505894	QSJHUZUAMZJENN-FQEVSTJZSA-N	397.837	4.645	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCc1c(Cl)cc(F)cc12	587574115	YXTWGKWMPBBHOX-UGKGYDQZSA-N	396.801	4.988	0	1	GJAF	
CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC	587595675	LTNLITBWLFQUAN-OFNKIYASSA-N	392.407	4.502	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Cl)cc2C(=O)O)N1	587693039	CFBGIWSHCVWWRG-ZKANADHPSA-N	398.659	4.563	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3cc(F)ccc3[nH]2)N1	587735792	VHHYMQMEODEIAM-LZVRBXCZSA-N	377.232	4.832	0	1	GJAF	
Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n(C2CCCC2)n1	587763884	NEFHCNNDEIQIJT-WYRIXSBYSA-N	392.316	4.832	0	1	GJAF	
CCC(CC)N1CCC2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587765882	DTBAVQFNWROTKO-ZDUSSCGKSA-N	383.349	4.602	0	1	GJAF	
Cc1cc(CC[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C)n1	587767891	BSCDGOKWDATYKV-CXAGYDPISA-N	377.301	4.808	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587804293	AKKIJFPBHMYFHZ-HXPMCKFVSA-N	378.285	4.703	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C	587868061	FRMWTEAMESHVHS-GUYCJALGSA-N	393.409	4.851	0	1	GJAF	
CCOC(=O)COc1ccc(-c2nc(-c3ccc(F)c(F)c3)cs2)cc1	587922389	NTSYSTDMDAULDK-UHFFFAOYSA-N	375.396	4.697	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4c(C)nc(C)cc4[nH]3)c(O)c2)cc1OC	587926555	IWBWTRZSAMDEFV-UHFFFAOYSA-N	375.428	4.632	0	1	GJAF	
COC(=O)c1cc2[nH]c([C@H](C)Oc3ccc4ccccc4c3)nc2cc1OC	587951801	RTPHDZZTWYAHQV-ZDUSSCGKSA-N	376.412	4.651	0	1	GJAF	
CCc1nn2cc(-c3nc4ccc(OCc5ccccc5)cc4o3)nc2s1	653767486	IPAQEFRAOCUSLL-UHFFFAOYSA-N	376.441	4.740	0	1	GJAF	
COc1ccc([C@@]2(c3cccs3)NCCc3c(Cl)cc(Cl)cc32)cn1	963108317	LFHHJRWABWPHIP-LJQANCHMSA-N	391.323	4.896	0	1	GJAF	
CCOC(=O)CC[C@@]1(c2ccc(F)c(C)c2)c2ccc(F)cc2C[C@H]2CCCN21	963113738	ZROXUWSAFBCFLY-HYBUGGRVSA-N	399.481	4.881	0	1	GJAF	
Cc1ccc(F)c(C(=O)Nc2cccc(-c3[nH]c4ccccc4c3C(N)=O)c2)c1	1772608601	LTZGNYCKOQRODI-UHFFFAOYSA-N	387.414	4.634	0	1	GJAF	
COc1cc(C(=C(F)F)c2ccc(OC(F)F)c(N)c2)cc(OC)c1OC	1857635294	BKYHJJKJVCOFFX-UHFFFAOYSA-N	387.329	4.552	0	1	GJAF	
FC(F)(F)c1cccc(CN=c2[nH]c(-c3ccc4c(c3)OCO4)cs2)c1	1857640990	PFBSSCIJITVKGV-UHFFFAOYSA-N	378.375	4.592	0	1	GJAF	
O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(F)c(C(F)(F)F)c1	1857759017	UZSSSDICHLSKAO-UHFFFAOYSA-N	378.228	4.810	0	1	GJAF	
N[C@H](Cc1ccccc1)c1csc(Nc2cc(Oc3ccccc3)ncn2)n1	61907280	LKULYLJTTIRLKH-QGZVFWFLSA-N	389.484	4.712	0	3	GJAF	
CC(C)c1ccc(NC(=O)[C@H]2Cc3c(-c4cccc(F)c4)ccnc3O2)cc1	61926004	FQLRDUUBXOIMKY-OAQYLSRUSA-N	376.431	4.953	0	3	GJAF	
COc1ccc2c(c1)[C@H](CCCN1CCN(c3ccccc3OC)CC1)CCC2	13740671	CCYRVZGWDNSBAQ-FQEVSTJZSA-N	394.559	4.726	0	1	GJAF	
Cc1cccc(-c2nc(NCC3CCCCC3)ncc2C(=O)NCC2CC2)c1	82145791	SDUCZEAEMGNXNY-UHFFFAOYSA-N	378.520	4.584	0	1	GJAF	
C[C@@H](CN)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4sccc4c23)cc1	165039073	JFSVNXMJSHDWJA-JTQLQIEISA-N	384.888	4.831	0	1	GJAF	
Cc1cc(NC(=O)c2cccc3cc(-c4cccc5[nH]nc(N)c45)ccc23)no1	169350191	ZOAWLPYNVYSMPB-UHFFFAOYSA-N	383.411	4.514	0	1	GJAF	
NC1=N[C@@H](CCc2ccc(N[C@@H](c3ccc(Cl)cc3)C(F)(F)F)cc2)CO1	169701198	HGXSBVVWAZGLTE-IRXDYDNUSA-N	397.828	4.702	0	1	GJAF	
FC(F)(F)Oc1cc(Br)cc2nc(-c3occ4c3CCC4)[nH]c12	586904881	CNMWIXLCYZGLJM-UHFFFAOYSA-N	387.155	4.973	0	1	GJAF	
CCOC(=O)[C@@H]1CCCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586992727	SMKYLLBNDSPYNO-MRXNPFEDSA-N	387.435	4.525	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3cn(-c4ccc(Cl)cc4)nc3C)[nH]c2c1	587075878	NYICKMINMIQIOM-UHFFFAOYSA-N	380.835	4.554	0	1	GJAF	
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cc(Cl)nc(Cl)c2[nH]1	587079523	IQBWPURKLASQEE-JTQLQIEISA-N	380.666	4.642	0	1	GJAF	
COc1ccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)[nH]c2c1	587229267	CWVZXUKMRBCPKJ-UHFFFAOYSA-N	394.475	4.536	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cc(Br)ccc1Cl)[C@@H](C2)C3=O	587416440	BAQVFJFATYQYQB-SCLBCKFNSA-N	393.664	4.774	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)([C@@H](C)Oc1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O	587424512	ZMNXURIPVZUMMF-BFKBOQTRSA-N	392.373	4.688	0	1	GJAF	
COc1ccc([C@]2(c3cccc(F)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587427632	JPDGQTQUIRDTOZ-HYBUGGRVSA-N	390.410	4.534	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](Cc1ccc(F)cc1)(C1CCOCC1)CC2=O	587469155	XBUHRQDWPCKXDF-XMMPIXPASA-N	398.474	4.857	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)c(OC)s1)CC2=O	587490333	FWDQPGGHNBHYBT-CQSZACIVSA-N	397.290	4.884	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(Oc3ncccn3)cc1)CC2=O	587491471	SNPGIEMHJWDEPC-HSZRJFAPSA-N	390.439	4.808	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc(Cl)c(Cl)c1	587551118	DIMCNRZUJJARAI-QAPCUYQASA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCc1ncc(Cl)cc12	587552029	MKILHHVAVYSMBV-SIKLNZKXSA-N	393.826	4.634	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(O)ccc(Cl)c1F	587553925	BXQQPSOSGCBEDX-OXQOHEQNSA-N	386.762	4.593	0	1	GJAF	
C[C@H](c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)N(C)C	587574604	XUWQFALYGKYDCE-OECQAKIHSA-N	389.451	4.718	0	1	GJAF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)Nc1cccc(F)c1	587622790	TYBAJBOFEPZPSZ-UHFFFAOYSA-N	387.212	4.507	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(N)cc2)(C2CCC2)N1	587742632	AZEUPHSHQGJUKG-ODXCJYRJSA-N	389.312	4.748	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(O)c3ccoc3c2)N1	587828586	OLARRCCPAPXEKY-LZVRBXCZSA-N	376.225	4.664	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc([C@H]3C[C@H]3C)s2)N1	587855291	UJNQOYAAVFNKQF-OUEICPOCSA-N	381.314	4.792	0	1	GJAF	
COc1ccc(CCCc2nc3cc(C)c(Br)cc3[nH]2)cc1OC	587927306	SFFCEXUZIRZIHV-UHFFFAOYSA-N	389.293	4.826	0	1	GJAF	
Cc1cc2c(cc1F)[C@H](c1ccc(-c3cc(C(=O)O)ccc3Cl)o1)NCC2	962148265	SKVMHKIFHRLUAW-HXUWFJFHSA-N	385.822	4.981	0	1	GJAF	
CC1(C)CCC(C)([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)CC1	962674027	VBYGOJYVPULVJU-DVECYGJZSA-N	380.532	4.981	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@]2(C)c1cn(-c2ccc(Cl)c(Cl)c2)nn1	963032841	VOHZTJJOGWEXTH-GOSISDBHSA-N	393.343	4.662	0	1	GJAF	
Cn1c([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)nc2cc(C(F)(F)F)ccc21	963102560	KSJQXSRDUIFVOL-KXBFYZLASA-N	389.396	4.841	0	1	GJAF	
CCN=c1cc(-c2ccc(NC(=O)Nc3c(C)cccc3C)cc2OC)cc[nH]1	1857648968	IZGPKXRNNHLZSR-UHFFFAOYSA-N	390.487	4.872	0	1	GJAF	
O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)Nc1ccncc1	13607400	SJUUKGPYHJADMD-UHFFFAOYSA-N	397.265	4.884	0	1	GJAF	
CCCCc1noc(N)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	28569476	BZUJURFRSJLREH-UHFFFAOYSA-N	382.304	4.579	0	1	GJAF	
COC(=O)c1ccc(-c2cnc([C@@H](O)CCCCCCc3ccccc3)o2)nc1	40576618	QZXVGVWFTKLSNC-FQEVSTJZSA-N	394.471	4.750	0	1	GJAF	
O=c1cc(N2CCCCC2)oc2c(-c3cc(-c4cccnc4)ccn3)cccc12	100077979	POLJIDKBYXCPET-UHFFFAOYSA-N	383.451	4.907	0	1	GJAF	
CN(C)C1(c2ccccc2)CCC2(CC1)NCCc1c2[nH]c2cc(F)ccc12	114381824	HXDWGMGPWBSVQP-UHFFFAOYSA-N	377.507	4.679	0	1	GJAF	
CN(C(=O)c1ccccc1Cl)[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	169324196	FVNUJIRBOZRJNL-VFNWGFHPSA-N	393.918	4.655	0	1	GJAF	
CCN1c2ccc(C)cc2[C@H]2CN(CCCC(=O)c3ccc(F)cc3)CC[C@H]21	169331671	ZRSFEJISNQENRG-FYYLOGMGSA-N	380.507	4.795	0	1	GJAF	
O[C@H](C[C@H]1CCCCN1)c1cc(C(F)(F)F)nc2cc(C(F)(F)F)ccc12	169333975	UFQVGCIAYUSANP-IAQYHMDHSA-N	392.343	4.838	0	1	GJAF	
Oc1ccccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12	201104332	MVSGEHDEGWQBQJ-UHFFFAOYSA-N	377.831	4.961	0	1	GJAF	
C[C@@H]1CCCN1c1cccc(Nc2cc(-c3ccc(F)cc3)nn3ccnc23)n1	207412850	JDSGZOIIGOURBP-OAHLLOKOSA-N	388.450	4.663	0	1	GJAF	
C[C@H]1C[C@@H]1c1ccc(CN2CCc3[nH]c(=Nc4ccccc4)sc3CC2)o1	473152155	YLAZLYWDRKNILS-YJBOKZPZSA-N	379.529	4.626	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2ccc(Br)c(C)c2[nH]1	586917791	VAQFAUULSPLCHI-VLIAUNLRSA-N	399.288	4.850	0	1	GJAF	
COC(=O)c1cc2nc(-c3ccc(-c4cccc(OC)c4)cc3Cl)[nH]c2cn1	587051879	GCPLOQOLBAOXTD-UHFFFAOYSA-N	393.830	4.741	0	1	GJAF	
O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2cccc(Br)c2[nH]1	587109142	UEBPFHBNAYRHOA-UHFFFAOYSA-N	385.139	4.709	0	1	GJAF	
C[C@@H](c1nc2cncc(Cl)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587128850	DRRFYFAGIDJFED-BYPYZUCNSA-N	382.148	4.946	0	1	GJAF	
CN(C)c1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587335774	LFYIFFNREPCOQM-LADGPHEKSA-N	391.442	4.872	0	1	GJAF	
Cc1cccc2c1NCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587343381	BRVDGMDBGPVEBO-URXFXBBRSA-N	389.426	4.910	0	1	GJAF	
CCOc1ccc(CN(C)C)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587506229	ONIFVLWBHYSPDM-QHCPKHFHSA-N	379.500	4.732	0	1	GJAF	
C[C@@]1(c2cc(F)cc(F)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587556357	JMFSYSXRKSCEGQ-UTKZUKDTSA-N	386.325	4.687	0	1	GJAF	
Cc1ccc(-c2ccsc2C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1	587653135	DJURVKZWNDFFDV-UHFFFAOYSA-N	380.856	4.775	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C(=O)O)c2Cl)N1	587693284	JEHPSUKKNJNQKS-VPTHRUTESA-N	398.659	4.563	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(N(C)C)CC(C)(C)C2)N1	587757927	VLBPUUAZKBJZPL-HXPMCKFVSA-N	381.333	4.583	0	1	GJAF	
Cc1cccc(C)c1C(=O)[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587813850	FCCRUSFTFLFSKZ-SGTLLEGYSA-N	376.269	4.663	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ncnc2sccc12	587867409	YPDCLGVPFGSWAQ-UHFFFAOYSA-N	390.390	4.962	0	1	GJAF	
Cc1ccc(-c2csc(CCCN3C(=O)c4ccccc4C3=O)n2)cc1C	587921072	QVQWJECIJWDJBS-UHFFFAOYSA-N	376.481	4.656	0	1	GJAF	
COc1ccccc1CC[C@@]1(C2CCCC2)NCCc2c(C(=O)O)cccc21	963131685	NNQSEBWJHARVJB-DEOSSOPVSA-N	379.500	4.557	0	1	GJAF	
COc1cc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](C)OCC3)ccc1Cl	1772598908	PGQHBKUGTNSEQE-CQSZACIVSA-N	383.879	4.544	0	1	GJAF	
COc1cc(C2=CCCCc3c2ccc2[nH]cc(C=O)c32)cc(OC)c1OC	1772628909	GKYWNKLPSLAQAK-UHFFFAOYSA-N	377.440	4.774	0	1	GJAF	
Cc1cc(C)n2nc(NC(=O)CC3CCCC3)c(-c3ccc(F)c(C)c3)c2n1	1857560546	JJTLUTXAPBEQGL-UHFFFAOYSA-N	380.467	4.979	0	1	GJAF	
CCN(C)CCCCOc1ccc2c(=O)c(-c3ccc(OC)cc3)coc2c1	1857601398	PDZPHFZHBMTHPJ-UHFFFAOYSA-N	381.472	4.579	0	1	GJAF	
CCN1[C@H](C)Cc2c(sc(NC(C)=O)c2-c2nc3cnccc3s2)[C@H]1C	1857614280	QDKJFSUDOMZIPK-GHMZBOCLSA-N	386.546	4.706	0	1	GJAF	
Cc1nc2c(OCc3ccccc3)cccn2c1N(C)C(=O)C1CCCCC1	61905065	VQAWKBRNRJYIGL-UHFFFAOYSA-N	377.488	4.765	0	3	GJAF	
Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccccc1C)CC(=O)N2	2724167	DTRIGZHADNCNAO-HSZRJFAPSA-N	388.442	4.626	0	1	GJAF	
CN(C)c1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)cc2Cl)cc1	13534110	BQZIYBRNHWXJMX-UHFFFAOYSA-N	384.863	4.577	0	1	GJAF	
O[C@H](CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccccc12	13861804	BOOBJEJRGOYHJN-HXUWFJFHSA-N	386.948	4.800	0	1	GJAF	
NC(=O)c1cc2c(Oc3ccc(Cl)cc3Br)cncc2s1	13864392	POPWZVOEYKJKQC-UHFFFAOYSA-N	383.654	4.603	0	1	GJAF	
Cc1cc(C)cc(NC(=O)Cc2ccc(O[C@@]3(C(=O)O)CC[C@H](C)C3)cc2)c1	27524489	NUFWDFCLMUKACL-WNSKOXEYSA-N	381.472	4.507	0	1	GJAF	
CC1(C)OC[C@H](NC(=O)c2ccc(Cl)cc2Cl)[C@H](c2ccccc2)O1	28366273	PSTODUTVZJULJC-IRXDYDNUSA-N	380.271	4.616	0	1	GJAF	
CCN(CC)C(=O)Oc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1	84632948	IQYZBAXXCRDYQA-UHFFFAOYSA-N	386.455	4.928	0	1	GJAF	
C[C@]12C[C@@H](c3ccccc3O1)N(C(=O)c1ccco1)C(=S)N2c1ccccc1	100033571	WYSHBFHFJNIXIG-HTAPYJJXSA-N	390.464	4.767	0	1	GJAF	
COc1cccc([C@H]2C3=C(O)CCCC3=Nc3nc4ccccc4n32)c1OC	102587703	NMPURBUMGFXOPE-FQEVSTJZSA-N	375.428	4.725	0	1	GJAF	
Fc1c(-c2cnc3c(c2)OCCN3)ccc(C2CCC2)c1Oc1ncccn1	224570401	PAXDJHKGMHZBDS-UHFFFAOYSA-N	378.407	4.542	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](C[C@H]2c3cc(F)ccc3-c3cc(Cl)cc(Cl)c32)O1	231558594	GRRYPQNGDOCSIL-WQGACYEGSA-N	381.230	4.701	0	1	GJAF	in-vitro
CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1C(=O)OC(C)C	253661019	WYDNNTDOTHTKMT-UWUNEBHHSA-N	383.488	4.750	0	1	GJAF	
CC[C@H]1OCCC[C@@H]1c1nc2cc(Br)c(Br)cc2[nH]1	586910260	HLWYTHHHQJHOKM-ISVAXAHUSA-N	388.103	4.761	0	1	GJAF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(C)cc(Br)c2[nH]1	586963105	KIRCSWIMOYNANG-GFCCVEGCSA-N	393.310	4.681	0	1	GJAF	
Cc1cc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2cc1F	586985586	PJKMUFVEHCBOEK-GOSISDBHSA-N	388.284	4.958	0	1	GJAF	
CCn1cc(Br)c(Cc2nc3ccc(Oc4ccccc4)cc3[nH]2)n1	587000751	QFALQKGQEJQMBD-UHFFFAOYSA-N	397.276	4.925	0	1	GJAF	
COC(=O)c1cc2[nH]c(/C=C/c3cccc(Cl)c3Cl)nc2cc1OC	587054602	OZFYBJHPSHVZNZ-VOTSOKGWSA-N	377.227	4.835	0	1	GJAF	
Cc1cc(Br)c2[nH]c(-c3cn(-c4ccc(Cl)cc4)nn3)nc2c1	587076822	UYHXNLMJNONFOE-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4ccnc(O)c4[nH]3)c(Cl)cc12	587078551	VMNTWXFIHSKZLE-SNVBAGLBSA-N	399.834	4.516	0	1	GJAF	
CS(=O)(=O)c1ccc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c2c1	587146064	XTWDQQFSJKAPFP-UHFFFAOYSA-N	384.407	4.579	0	1	GJAF	
COc1ccccc1Nc1ccccc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1	587240750	JXMXJKLTNMDDQZ-UHFFFAOYSA-N	385.349	4.743	0	1	GJAF	
CN(C)c1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587335778	LFYIFFNREPCOQM-VWNXMTODSA-N	391.442	4.872	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c[nH]nc1-c1ccc(Cl)cc1Cl)O2	587375807	PIIXCHMCYZQNEJ-KRWDZBQOSA-N	388.254	4.981	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccc(Br)c(C)c1)(C1CC1)[C@@H](C2)C3=O	587411018	AYQWMGGUGIDXPN-HRAATJIYSA-N	399.284	4.819	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1sccc1-c1cccc(C=O)c1)O2	587411207	RROPPDBYCIUBFO-QFIPXVFZSA-N	377.465	4.999	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Br)s1)(C(C)C)O2	587411765	VOAIYRZEHAGJEJ-QGZVFWFLSA-N	380.307	4.918	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(Cl)cc(Br)c1F)[C@@H](C2)C3=O	587422814	FWFBVNVZYFPHIA-APPDUMDISA-N	397.627	4.739	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(Cc4ccc(Cl)nc4)cc1)[C@@H](C2)C3=O	587422845	VEMGQIZSHRMMSH-FDDCHVKYSA-N	391.854	4.823	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)cnc1Cl	587554945	YPNLLJCLVBXVMC-YJBOKZPZSA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1Cc1ccc(F)cc1Cl	587567139	FDDBAQWUDQFZNT-RTBURBONSA-N	384.790	4.758	0	1	GJAF	
COc1cccc2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[nH]c12	587590583	SRBOUWFHQUDFIS-XXBNENTESA-N	387.391	4.585	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCSc1ccccc12	587616743	GJWDRMBNOGBNEJ-UGKGYDQZSA-N	376.433	4.745	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2[nH]c3nccc-3cc2Cl)N1	587699371	SGYSLONVSVAICO-PWJLMRLQSA-N	394.675	4.693	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C[C@@H](C(F)(F)F)CC2)N1	587721829	QFTSCZKXIBMESE-OSQNNJELSA-N	378.207	4.846	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@H]2c2ccccn2)N1	587769409	GCPAJQHGFQBGKC-UHYGZKCKSA-N	375.285	4.680	0	1	GJAF	
CC(C)[C@]1(Cc2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587779822	WLJKZFKNNGMUDI-YJYMSZOUSA-N	377.301	4.611	0	1	GJAF	
CCc1ccc(OC)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587804917	DKGBPUMAMJGUFC-MPBGBICISA-N	392.312	4.957	0	1	GJAF	
CCCN(C)C(=O)c1ccc(-c2cc(-c3cc(OC)ccc3OC)no2)s1	653838488	BGRCEUUSGPGYKP-UHFFFAOYSA-N	386.473	4.569	0	1	GJAF	
COc1cccc(-c2ccc(CNCCc3c[nH]c4cccc(OC)c34)o2)c1	1857619055	PPMVMHNDBDOSQW-UHFFFAOYSA-N	376.456	4.777	0	1	GJAF	
CCCCOCc1ccc2c(Br)cc(Br)c(O)c2n1	1857630032	ZVYWYIHHZMTJJT-UHFFFAOYSA-N	389.087	4.782	0	1	GJAF	
C[C@H](CCO)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(COC(=O)CC(=O)O)=CCC[C@@H]21	2356472256	PGXFZKIQDJVCQY-IEYZSLPESA-N	394.552	4.582	0	1	GJAF	
COc1cccc([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1	3735580	TVHZNBUGLKHPEN-XMMPIXPASA-N	384.479	4.991	0	1	GJAF	
CCOCCCNC(=O)c1oc2ccc3c(c2c1C)C(=O)CC1(CCCCC1)O3	6793456	QAVSBYXRSUYEGW-UHFFFAOYSA-N	399.487	4.566	0	1	GJAF	
O=C1N(c2ccccc2)c2ccccc2C1(Cc1cccnc1)Cc1cccnc1	27885325	WQQJSZZTTWTZKX-UHFFFAOYSA-N	391.474	4.878	0	1	GJAF	
C[C@H](O)[C@H](C)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1	28526647	ANNVGMWEQAWULD-IRXDYDNUSA-N	393.506	4.832	0	1	GJAF	
C=Cc1cccc2c1N1CCC[C@H](NC(=O)C(F)(F)F)[C@H]1c1ccccc1O2	29037497	DHOSQFBEVXHREC-HNAYVOBHSA-N	388.389	4.824	0	1	GJAF	
Brc1ccc(Cn2cc[n+](Cc3ccc4ccccc4c3)c2)cc1	58502036	VHBBCLOKDXELER-UHFFFAOYSA-N	378.293	4.788	0	1	GJAF	
COc1ccccc1[C@H]1N[C@@H](c2ccccc2OC)CC(=O)[C@@H]1c1ccccc1	72171788	IDXJEWUXCNWJIW-DCEDVJGZSA-N	387.479	4.832	0	1	GJAF	
CC[C@@]1(C(=O)NCCc2cc(Cl)sc2Cl)[C@@H](C)C1(Cl)Cl	103295262	WPXWTWCJPBHEKA-KRTXAFLBSA-N	375.148	4.934	0	1	GJAF	
Cc1noc(C)c1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1	117415182	SYEBDSIZVIIHNS-UHFFFAOYSA-N	390.365	4.626	0	1	GJAF	
O=C1NCCc2[nH]c(-c3cccc4ccc(Oc5ccc(Cl)cc5)nc34)cc21	222360216	PAOXVIIJQNGJQF-UHFFFAOYSA-N	389.842	4.962	0	1	GJAF	
COC(=O)C[C@@H](C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@@]1(C)O	238776915	HFKKCNBSWWXWSC-NPXHUFJNSA-N	396.568	4.501	0	1	GJAF	
COc1ccc(-c2nc3sc(Cc4ccc(Cl)cc4)nn3c2C=O)cc1	299833661	VMQNZQXQPJUJPQ-UHFFFAOYSA-N	383.860	4.523	0	1	GJAF	
COc1ccc(NC(=O)N(C)c2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1	299860586	GUOXILPRENYZHU-UHFFFAOYSA-N	387.443	4.610	0	1	GJAF	
CCN(Cc1ccc(C(=O)O)cc1)C(=O)c1ccc(Oc2ccccc2F)cc1	584598520	SFLFAQAYQIAVDW-UHFFFAOYSA-N	393.414	4.979	0	1	GJAF	
Ic1cccc2nc(CCc3cc4ccccc4o3)[nH]c12	586903319	IMSOOOPVJWGTBE-UHFFFAOYSA-N	388.208	4.699	0	1	GJAF	
O=c1ccc2cc(-c3nc4c(Br)cc(Cl)cc4[nH]3)ccc2o1	586916539	BUXJXMORUJMSBU-UHFFFAOYSA-N	375.609	4.752	0	1	GJAF	
Clc1cnc(Cl)c2[nH]c(-c3ccc4[nH]nc(Br)c4c3)nc12	587006317	FCNZTKLRXRHDHS-UHFFFAOYSA-N	383.036	4.571	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c2c1	587053312	CCFBVWWCJIRGHZ-RMKNXTFCSA-N	381.284	4.834	0	1	GJAF	
COc1cc(OC)c2[nH]c(-c3cc(Cl)c(Br)cc3F)nc2c1	587137745	JDWGJWWQIRQVSE-UHFFFAOYSA-N	385.620	4.802	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4ccc([C@@H](N)N=O)cc4[nH]3)c(F)c2)c(F)c1	587149725	AHLIHWWLSGMKAM-FQEVSTJZSA-N	394.381	4.907	0	1	GJAF	
Fc1ccc(O[C@H](c2ccccc2)c2nc3cc4c(cc3[nH]2)OCO4)cc1F	587151966	WBLHNQIOVJXSBA-HXUWFJFHSA-N	380.350	4.738	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(Cl)ccc1Br)[C@@H](C2)C3=O	587412192	HWYJZAYVYIVWPM-SJCJKPOMSA-N	379.637	4.600	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)([C@@H](C)Oc1ccc(Cl)cc1Cl)[C@@H](C2)C3=O	587422284	YAPPOGGOHAAELV-SAUNLDPVSA-N	393.266	4.976	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(CN(C)C)ccc1OCC)CC2=O	587468882	KROHNMZSPIDWSA-QFIPXVFZSA-N	383.488	4.512	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(C(=O)OCC)[nH]c3ccccc13)CC2=O	587487327	WMLAPLQWBFCRIA-LJQANCHMSA-N	393.439	4.709	0	1	GJAF	
O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1cc(Cl)cc(Cl)c12	587496273	AXOQVSOJXXAZSB-HXUWFJFHSA-N	388.250	4.685	0	1	GJAF	
O=C1C[C@](c2ccc(Cl)cc2)(c2ncccn2)Oc2c1ccc1c2CCCC1	587501534	OTRVPWZGWSLWNE-QHCPKHFHSA-N	390.870	4.918	0	1	GJAF	
C[C@H](C[C@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3)C(=O)O	587507324	VVRMQQAUKIFMKQ-QKFKETGDSA-N	382.431	4.676	0	1	GJAF	
COc1ccc(-c2ncc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cn2)cc1	587515201	LTEMKTIRVYFGDT-QFIPXVFZSA-N	386.451	4.738	0	1	GJAF	
C[C@]1(c2ccc(Cl)cc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587547497	LXARIDNJUDSNLA-GHTZIAJQSA-N	381.815	4.505	0	1	GJAF	
COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1SC	587610825	DYPRAIBDMUYOCN-UGKGYDQZSA-N	394.448	4.826	0	1	GJAF	
Cc1ccc2c(c1)[C@]1(CCCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587613000	XGGDFPZOVGBLPM-URXFXBBRSA-N	388.419	4.730	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc2c(c1)NCCS2	587620095	XCTDBVUGTDJCCB-KNQAVFIVSA-N	391.448	4.613	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)cccc2N(C)C)N1	587692339	KGBAXMRVPLPUGY-XTZNXHDOSA-N	397.719	4.931	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn3cc(Cl)ccc3n2)N1	587701418	BPNUJDDQTXKECH-XYZCENFISA-N	394.675	4.513	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3cc(Cl)ncc23)N1	587707154	UHRSSYAAWRUAAY-WNWIJWBNSA-N	394.675	4.742	0	1	GJAF	
COc1cccc(C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587811611	WPNPJBUXCLKHEX-CWTRNNRKSA-N	378.285	4.589	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCCCCCC(=O)O)N1	587824903	BBVSOWNSBJHMFP-KPZWWZAWSA-N	386.305	4.763	0	1	GJAF	
Cc1ccccc1-c1ccc(Cc2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1	587958635	CNFIEQXCFIYEFC-UHFFFAOYSA-N	376.481	4.533	0	1	GJAF	
Cc1ccc(-c2nc(C)c(COc3ccc4c(c3)OC[C@@H]4CC(=O)O)s2)cc1	653740460	PWGQGIZDZIYRGV-INIZCTEOSA-N	395.480	4.957	0	1	GJAF	
Cc1ccc([C@]2(C(C)C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)s1	962665190	LLDRFCJDGACHMK-PKTZIBPZSA-N	394.540	4.603	0	1	GJAF	
COc1ccc(-c2n[nH]cc2[C@@H]2c3ccsc3CCN2Cc2ccco2)cc1	962705153	KDVGQIDXQCLFQX-QFIPXVFZSA-N	391.496	4.888	0	1	GJAF	
Cn1cc([C@@H]2CC(c3ccccc3)=NN2C(=O)c2cccnc2)c2ccccc21	1857655303	LABXSYJZQOBILI-QHCPKHFHSA-N	380.451	4.565	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356810097	AWINBLVINXVKTE-OFQMIGMPSA-N	388.548	4.894	0	1	GJAF	
C[C@H](NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1)c1ccc(F)cc1	4050735	BZJQYSNNXDYCLC-YROCYRMSSA-N	388.442	4.795	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@@H]1CC(C(C)C)=CC[C@@]1(C)O2	15210065	UKSGQAYAOWHWML-NPMXOYFQSA-N	386.488	4.825	0	1	GJAF	biogenic
COCCC[C@H]1C[C@@]2(C)[C@H](CC[C@@]23CCC(=O)O3)[C@@H]2CCC3=CC(=O)CCC3=C12	26474497	MOPUOFKUMDMHKC-OBKFPXFVSA-N	398.543	4.921	0	1	GJAF	
CCOC(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Br)cn12	26838004	LDJQIBIHQYZDLH-UHFFFAOYSA-N	393.668	4.523	0	1	GJAF	
COc1ccc(C2=C(c3ccc(SC)cc3)C[C@@H]3CCCN3C2=O)cc1OC	29408936	HLIDWEHLACMVEO-KRWDZBQOSA-N	395.524	4.731	0	1	GJAF	
c1cc2c(cc1OCCCN1CCCCC1)CCN(CC1CCCCC1)CC2	36289089	HJFBPLBJEWOADA-UHFFFAOYSA-N	384.608	4.922	0	1	GJAF	
CC1(C)C(=O)c2c(cc(OCC(=O)O)c(Cl)c2Cl)[C@@H]1c1ccccc1	39220343	FBWZQDJDIJBIRT-HNNXBMFYSA-N	379.239	4.811	0	1	GJAF	
CN(C)CCc1cccc2[nH]c(-c3nnc(CCc4ccc(Cl)cc4)o3)cc12	40763325	UZPKFWMLZFNVQJ-UHFFFAOYSA-N	394.906	4.761	0	1	GJAF	
O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nc(Cl)c2Cl)C1	95565503	FRBRBUDKCAAXJU-UHFFFAOYSA-N	398.599	4.518	0	1	GJAF	
COc1cccc(-c2ccccc2CN2CCN(c3ccccc3OC)CC2)c1	96910031	XOEHYKOQDUCNMC-UHFFFAOYSA-N	388.511	4.693	0	1	GJAF	
O=C(Nc1ccc(-c2noc(Cc3ccccc3)n2)cc1)N1Cc2ccccc2C1	166212339	KLDXEOOTZCYZQJ-UHFFFAOYSA-N	396.450	4.875	0	1	GJAF	
CC(C)(O)[C@H]1CCC[C@H](C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)C1	201099742	MAHUUQSSRQKYNT-SLXNBQQMSA-N	383.576	4.705	0	1	GJAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@@]2(C)c2ccc(F)cc2)n1)c1ccccc1	221127565	IVRNWJDFBSJPHD-NYHFZMIOSA-N	392.434	4.661	0	1	GJAF	
Cc1ncc(-c2nc3ccc(Br)cc3[nH]2)c(C)c1Br	586978818	JAYBLGLLGVCAGR-UHFFFAOYSA-N	381.071	4.767	0	1	GJAF	
C[S@](=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586993953	MTYMSGWRICPXLC-NDEPHWFRSA-N	385.444	4.556	0	1	GJAF	
Cc1cc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2cc1F	587019109	GKFOBLPYPJNHON-UHFFFAOYSA-N	381.436	4.702	0	1	GJAF	
Cc1csc(SCc2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)n1	587021199	JKKMOVVXWKUTFB-UHFFFAOYSA-N	379.514	4.571	0	1	GJAF	
Nc1ccc(-c2ccc3nc([C@H]4SCCc5sccc54)[nH]c3c2)cc1N	587036802	NVRHKEDFJLOFIZ-IBGZPJMESA-N	378.526	4.835	0	1	GJAF	
Cc1cc(Br)cc2nc([C@H]3CCC[C@H]3NC(=O)OC(C)(C)C)[nH]c12	587232888	CSXAGMWSXKOROG-QWHCGFSZSA-N	394.313	4.795	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@](c2cncc(F)c2)(C2CC2)[C@@H]1c1ccc(F)cc1	587332108	IYCLLQNTKFBLBT-FYYLOGMGSA-N	393.389	4.730	0	1	GJAF	
O=C1C[C@@H](c2cc(Br)cnc2F)Oc2c1ccc1c2CCCC1	587507473	MWBDXMMSLQUOTN-INIZCTEOSA-N	376.225	4.569	0	1	GJAF	
CC1(c2ccc(F)cc2)CC2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587573030	UTIAJHCKKKYNPN-QUVATAORSA-N	390.410	4.983	0	1	GJAF	
Cc1c(Cl)ccnc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587693681	NRWVTYRBKYFSLR-HUTHGQBESA-N	383.692	4.743	0	1	GJAF	
CCOc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587800575	GUZARHFXPXYEED-BLVKFPJESA-N	378.285	4.785	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587801161	JEGPRTYRGPVHPD-BLVKFPJESA-N	378.285	4.919	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3c2[nH]c2ccccc32)N1	587801918	IDUUSVYMOBJZAZ-YBTHPKLGSA-N	385.280	4.794	0	1	GJAF	
COc1ccc([C@H](O)[C@H](C)c2nc3cc(Br)c(C)c(C)c3[nH]2)cc1	587938753	ZOYKQYKNBIJZOC-KPZWWZAWSA-N	389.293	4.788	0	1	GJAF	
c1ccc([C@@]2([C@@H]3CCCc4ccccc43)NCCc3nc4ccccn4c32)cc1	962986813	KQLNKYHGFZIBNN-GJZUVCINSA-N	379.507	4.844	0	1	GJAF	
O=C(O)c1cccc2c1CCN[C@@H]2c1ccc2ccccc2c1Br	963127987	YZOXUJSCFJKGPT-IBGZPJMESA-N	382.257	4.536	0	1	GJAF	
CC[C@@H](C)Oc1c(-c2ccc(OC)c(OC)c2)oc2cc(OC)ccc2c1=O	1857649194	GQTXSDGMUSIQTD-CYBMUJFWSA-N	384.428	4.663	0	1	GJAF	
COc1cc(-c2nn(-c3ccc(Cl)cc3)c3ncccc23)cc(OC)c1OC	1911578621	UJDMGOJSBBJKTN-UHFFFAOYSA-N	395.846	4.767	0	1	GJAF	
CC[C@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1c(F)cccc1Cl	777212	NSJMEFGQWKIDPR-SMDDNHRTSA-N	396.890	4.568	0	1	GJAF	
O=C1CN(C(=O)C2CCCCC2)[C@H](c2ccccc2)c2cc(Cl)ccc2N1	2456603	XVFNHNLJQIFTEU-OAQYLSRUSA-N	382.891	4.790	0	1	GJAF	
O=C1CN(C(=O)CCC2CCCC2)[C@H](c2ccccc2)c2cc(F)ccc2N1	2456635	XMVGZMMUUYRSAT-HSZRJFAPSA-N	380.463	4.666	0	1	GJAF	
N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1cccc2ccccc12	14957624	DZQYVIOHGJRCPS-YVSHKSEASA-N	381.479	4.749	0	1	GJAF	
Cc1ccc([S@](N)(=O)=NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1	25980074	RJCVZXQMSDPVDE-MUUNZHRXSA-N	395.484	4.507	0	1	GJAF	
O=C1O[C@H](c2ccccc2)[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1	26007567	SXTPMYLGLDFCFW-IEBWSBKVSA-N	389.238	4.994	0	1	GJAF	
O=C(Nc1c(F)cccc1F)[C@@H]1C(=O)N2c3ccccc3Sc3cccc1c32	26164191	YMBFUBRDERUMNM-QGZVFWFLSA-N	394.402	4.830	0	1	GJAF	
COc1ccc2nc(/C=C/[C@@H]3c4ccccc4C[C@H]4C(=O)O[C@@H](C)[C@@H]34)ccc2c1	28823264	OLSUUWSGNPUGLF-HNWKXENCSA-N	385.463	4.774	0	1	GJAF	
Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cn1cc(C)c(=O)c(C)c1)C(F)(F)F	34802060	OBZMHQXKWXOZEI-HXUWFJFHSA-N	399.428	4.574	0	1	GJAF	
O=C(NC1CCN(Cc2ccc3ccccc3c2)CC1)c1ccc(F)c(F)c1	36351847	GQPMKLRUBACYLZ-UHFFFAOYSA-N	380.438	4.512	0	1	GJAF	
Oc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cc1	45283899	XFZKGZLHZDVMFU-UHFFFAOYSA-N	394.544	4.519	0	1	GJAF	
COc1cc(Nc2nc3cccc(-c4ccccn4)c3o2)cc(OC)c1OC	49034268	DEDZRYZURNCPPC-UHFFFAOYSA-N	377.400	4.659	0	1	GJAF	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCCCC3)nc2-c2ccccc2)C1	82132940	HMMLFRHXRNVCPC-RTBURBONSA-N	392.547	4.785	0	1	GJAF	
CCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	85976163	KFLWUIVNVZPCEA-HXUWFJFHSA-N	377.525	4.815	0	1	GJAF	biogenic
Cc1cc(C)n2nc(SCc3nc(-c4ccccc4)cn3CC3CC3)nc2c1	113426227	MXENMLTZFIQGGM-UHFFFAOYSA-N	389.528	4.912	0	1	GJAF	
Cc1c(O)cccc1NC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1	166261665	IGRJHYVJWOFVCR-UHFFFAOYSA-N	387.439	4.501	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)[C@H](Cn1cncn1)CCCC4)-c1ccccc1C2=O	587098983	XVWGQCSYZKQGMD-INIZCTEOSA-N	394.478	4.856	0	1	GJAF	
COc1cc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2cc1C	587116550	HIDFXBSWKWUTBK-UHFFFAOYSA-N	398.816	4.869	0	1	GJAF	
COc1cc2nc([C@H](C(C)C)N(C)C(=O)OCc3ccccc3)[nH]c2cc1OC	587197815	PFWZXKVFZDXEPQ-FQEVSTJZSA-N	397.475	4.546	0	1	GJAF	
Fc1cc2[nH]c(-c3cccnc3NCc3ccccc3)nc2cc1-n1cccn1	587229876	KUOZTUKZXOAVHF-UHFFFAOYSA-N	384.418	4.562	0	1	GJAF	
CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1	587247566	PFUPTTUAQQYONK-UHFFFAOYSA-N	385.427	4.560	0	1	GJAF	
Nc1ccc2c(c1)CCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339487	UHRSSPQGYZCCTL-VWNXMTODSA-N	389.426	4.704	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(C)nn(-c4ccc(C)cc4)c1Cl)[C@@H](C2)C3=O	587419886	FTOKNRMPZZSABD-KKSFZXQISA-N	394.858	4.640	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cccc(OCc4ccccc4)c1)[C@@H](C2)C3=O	587442206	IYHIRKZBNYDDPX-SQJMNOBHSA-N	386.447	4.937	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1csc(-c4ccc(Cl)cc4)n1)[C@@H](C2)C3=O	587450908	LZMBVTOQKLDGAB-IFXJQAMLSA-N	383.856	4.961	0	1	GJAF	
C[C@H](NC(=O)OC(C)(C)C)[C@]1(C2CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587509469	HKYZBLGUBIHUKP-OWJWWREXSA-N	399.531	4.983	0	1	GJAF	
COc1c(F)cccc1CC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587558129	QGRXUMMRTWKWML-AZUAARDMSA-N	394.398	4.503	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccnc(C(F)(F)F)c1	587559236	ZTZQROQXYZQWLX-VQIMIIECSA-N	387.313	4.509	0	1	GJAF	
CC(C)[C@]1(c2ccc(F)cn2)N[C@H](C)Cc2cc(Br)c(F)cc21	587729695	HLEIPGJWOXUINT-ZMZPIMSZSA-N	381.264	4.556	0	1	GJAF	
COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(C)c(Br)ccc3[nH]2)cc1	587783898	BLLOUDGSYAWKEG-ZIAGYGMSSA-N	385.261	4.577	0	1	GJAF	
CCCCO[C@@H]1C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1(C)C	587807016	BVPXQEBRXNAQAU-IOHHAYIISA-N	384.333	4.933	0	1	GJAF	
CC[C@]1(c2ccc(-c3ccccc3)cc2)NCCc2ccc(C(=O)N(C)C)cc21	962929738	WLMLRBRINAEGAZ-AREMUKBSSA-N	384.523	4.855	0	1	GJAF	
CCOC(=O)CCCCCC[C@@]1(c2ccccc2F)NCCc2ccc(O)cc21	963350734	DCUZMNSMSYLOCE-DEOSSOPVSA-N	399.506	4.824	0	1	GJAF	
CCCN(CCOc1ccccc1)c1nc(-c2cccnc2)nc2ccccc12	1857547900	QJTVHRVMPIWRCK-UHFFFAOYSA-N	384.483	4.987	0	1	GJAF	
O=C(Nc1cccnc1SC[C@H]1CCCN2CCCC[C@@H]12)c1cccs1	2356629238	WGYVHWWKCSTLPT-WBVHZDCISA-N	387.574	4.752	0	1	GJAF	
CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]2CC[C@H]2C(=O)OC[C@H]21	2356812466	BJTMSOORJUHSMU-SMEDOSJOSA-N	376.537	4.752	0	1	GJAF	
CC(C)Oc1ccc(CN2CC[C@@]2(C)C(=O)Nc2cnc3ccccc3c2)cc1	61908523	BYRKKIPKNWSMTF-DEOSSOPVSA-N	389.499	4.625	0	3	GJAF	
COc1ccc([C@](C)(NC(C)=O)c2nc(/C=C/c3ccccc3)cs2)cc1	61930735	MFVDUQVEZOWSGZ-FQTAANOTSA-N	378.497	4.722	0	3	GJAF	
COC(=O)c1cc([C@@H](c2ccccc2O)[C@@H]2CCC(C)(C)O2)n2ccccc12	203472037	DBJPNPDVBKYFBT-LEWJYISDSA-N	379.456	4.521	0	3	GJAF	
Cc1cc(=O)oc2c3c(ccc12)O[C@H](c1ccc(Br)cc1)CC3=O	1643630	GUHQXZPDNPRRCA-INIZCTEOSA-N	385.213	4.570	0	1	GJAF	
CC(C)NC(=O)O[C@@H]1c2ccccc2-c2ccc(OCCN3CCCCC3)cc21	26641489	IEQMRYKRBDKLNG-HSZRJFAPSA-N	394.515	4.756	0	1	GJAF	
O=C(NCC1CCNCC1)c1c(-c2cccc(Cl)c2)ccc(Cl)c1F	49046689	VELIJGQBWPYGRO-UHFFFAOYSA-N	381.278	4.529	0	1	GJAF	
CCCN(Cc1coc(-c2cc(OC)c(OC)c(OC)c2)n1)c1ccccc1	72183250	JAPMOZBMIQCHMB-UHFFFAOYSA-N	382.460	4.784	0	1	GJAF	
CCN(C)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc(F)cc1	82141368	XAOCURSOJSAAIF-UHFFFAOYSA-N	398.869	4.640	0	1	GJAF	
COc1cccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC2CCCC2)c1	103543612	FRWDQIUBOHFDEB-NRFANRHFSA-N	381.472	4.989	0	1	GJAF	
C1CCC([C@H]2CNC3=[N+]2C[C@@H](C2CCCCC2)N3CC[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1	169721178	XVHHJJWYEWXZAL-YJMUNGTFSA-O	398.659	4.998	0	1	GJAF	
CC(C)(C)CCN1C[C@@H]2CC[C@H](NC(=O)c3cc(Cl)cc(Cl)c3)[C@H]2C1	254042209	CQYPPZZPYNNPJM-KKXDTOCCSA-N	383.363	4.870	0	1	GJAF	
Ic1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586884938	RSHSJDOMHCEVEI-BWCYYRKRSA-N	378.257	4.635	0	1	GJAF	
Cc1ccc([C@H](C)[C@H](O)c2nc3c(Br)cnc(Cl)c3[nH]2)cc1	586885697	CSRGGXHJXSOPOP-XPTSAGLGSA-N	380.673	4.519	0	1	GJAF	
CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(Cl)c2[nH]1	586935247	CWJALQDKEJZCGE-HNNXBMFYSA-N	398.315	4.545	0	1	GJAF	
Cc1cccc2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)[nH]c12	586954717	ICUHCOVDQBYQDS-UHFFFAOYSA-N	397.544	4.563	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cnc4ccccc4n3)nc3ccc(O)c1c23	586987472	BLZBFJNMFMXGRM-UHFFFAOYSA-N	375.387	4.762	0	1	GJAF	
Brc1cc2c(cc1/C=C\c1nc3cnc4ccccc4c3[nH]1)OCO2	586998844	QCOAHZPVIHDBQP-WAYWQWQTSA-N	394.228	4.773	0	1	GJAF	
Cc1ccc2c(ccc3nc(CCc4nnc(-c5ccc(Cl)cc5)o4)[nH]c32)n1	587076491	MMLPTHLWVQLOIG-UHFFFAOYSA-N	389.846	4.908	0	1	GJAF	
Fc1c(F)c(F)c(/C=C\c2nc3ccnc(Br)c3[nH]2)c(F)c1F	587132815	VKVROIMDEXASNV-UPHRSURJSA-N	390.109	4.586	0	1	GJAF	
COc1ccccc1C1=C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc2O1	587406219	AGHFFXQBRSFYGA-RUZDIDTESA-N	399.446	4.880	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1(C)C	587511984	BEUBJZUPBNOOSC-QHCPKHFHSA-N	385.504	4.689	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@@H]21	587518559	LDAPZKPBSQBNLP-MTJJIEKYSA-N	397.515	4.689	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@H]21	587518561	LDAPZKPBSQBNLP-XKPFWTEKSA-N	397.515	4.689	0	1	GJAF	
O=C1C[C@H](c2ccc(N3CCSCC3)cc2)Oc2c1ccc1c2CCCC1	587537573	HXKZBOIRWUGWCE-JOCHJYFZSA-N	379.525	4.825	0	1	GJAF	
C[C@H](CCCC(C)(C)O)C[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587606654	FBIIYDOKBNCTHK-CDHQVMDDSA-N	384.472	4.690	0	1	GJAF	
CCCn1nc(C2CC2)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587763278	IUCQECHJIFJZKA-WLRWDXFRSA-N	392.316	4.696	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C[C@@H](C)C(=O)OC(C)(C)C)N1	587791562	KBJZKXFDSLYOKC-GYSYKLTISA-N	386.305	4.531	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)CC3(CCCC3)C2)N1	587817303	JRRIDZFJONQFHA-CWTRNNRKSA-N	380.301	4.631	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc3c(s2)CCC3)N1	587856502	IEPISWXPACJUNE-YPMLDQLKSA-N	380.326	4.936	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc3ncsc23)N1	587856557	INBSVUKXDIHHMI-JDNHERCYSA-N	377.282	4.822	0	1	GJAF	
Cc1cc(-n2c(O)cc(-c3ccc(Cl)cc3)c2O)nn1Cc1ccccc1F	587945766	PNZSDBMDJFWWIM-UHFFFAOYSA-N	397.837	4.901	0	1	GJAF	
Cc1c(C(=O)O)oc2c1[C@]1(CC(C)(C)C2)NCCc2c(Cl)cc(Cl)cc21	963125248	SISDLLPUBNJZDG-HXUWFJFHSA-N	394.298	4.955	0	1	GJAF	
O[C@H](c1cccnc1-c1cccc(Cl)c1)[C@H](c1cccnc1)c1ncco1	1772633091	BTUHPYQUBCHKPN-AZUAARDMSA-N	377.831	4.651	0	1	GJAF	
C[C@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(F)c(Cl)c1)c1ccccc1	1857543671	GBOJQLWUINHAMW-APPDUMDISA-N	378.856	4.600	0	1	GJAF	
O=c1oc2c(Cl)cc(Cl)cc2c(=O)n1Cc1ccc(Cl)c(Cl)c1	33816208	ATONTUCFYGXEFR-UHFFFAOYSA-N	391.037	4.617	0	1	GJAF	
CCn1c2ccccc2c2ccc(/C=C/C3=[N+]([O-])[C@H](OCCO)C(C)(C)C3)cc21	103082670	RKWPNBOTZLKDJD-BDTMADQZSA-N	392.499	4.544	0	1	GJAF	
NC(=O)c1ccc(NCc2ccc(Cl)c(C(F)(F)F)c2)c2cccnc12	143717284	MCNGEVIGERVBTB-UHFFFAOYSA-N	379.769	4.618	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCCC(=O)N1Cc1ccc2nc(C)sc2c1	167361854	ZFDIAPGSYMZGRJ-KRWDZBQOSA-N	396.512	4.876	0	1	GJAF	
CN1CCCC[C@@H]1Cn1cc(C(=O)N2CCC[C@@H]3CCCC[C@H]32)c2ccccc21	261137287	MIDRJPJGWXMBPG-MIZPHKNDSA-N	393.575	4.920	0	1	GJAF	
Cc1cccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c12	586961738	SPYSONFFWHGUJL-VDGAXYAQSA-N	395.528	4.566	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(Cc3ccc(Br)c(C)c3)nc2c1	586975955	HINMTPDTPZLNME-UHFFFAOYSA-N	393.668	4.665	0	1	GJAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(C)c(C)c2[nH]1	587114162	WYARDQQJWQAYCY-IBGZPJMESA-N	375.394	4.598	0	1	GJAF	
Fc1cc(F)c(-c2nc3cc(Cl)c(Cl)nc3[nH]2)cc1Br	587137545	BEGWPLSQAIWFQY-UHFFFAOYSA-N	378.991	4.972	0	1	GJAF	
COc1cc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c2cc1OC	587148698	DNCSZKMICYVJAE-NRFANRHFSA-N	377.419	4.921	0	1	GJAF	
CCCc1nc(-c2nc3nc(Cl)c(Cl)cc3[nH]2)nn1-c1ccccc1F	587157119	WIDALVIJICOLGG-UHFFFAOYSA-N	391.237	4.604	0	1	GJAF	
CNc1ccccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332195	CMAIYIYHGJUVGD-FYYLOGMGSA-N	377.415	4.847	0	1	GJAF	
CN1C(C)(C)CC2(CC1(C)C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587344675	XPKDKNLZENKZSW-HXUWFJFHSA-N	397.490	4.912	0	1	GJAF	
CC1(C)[C@H]2CC[C@]1(C)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C2=O	587348768	FDONRSRJAVGNCP-GOMRNUEMSA-N	394.442	4.654	0	1	GJAF	
COc1ccc([C@@]2(Cc3cccc(F)c3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587384365	KWIOOXFRCKZBAP-XMMPIXPASA-N	391.442	4.828	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(C(F)(F)F)nn1C1CCCC1)[C@@H](C2)C3=O	587423137	RFOVARUEUYYWQF-DJJJIMSYSA-N	392.377	4.514	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)o2)N1	587680827	JNAAGOULXYRBEW-UOWDBTKRSA-N	389.062	4.567	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccccn2)N1	587772009	MVNZEYMJGKIWSC-SPLOXXLWSA-N	397.291	4.809	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc3c2NCCC3)N1	587794343	MLPYSGVDZMJZGH-YUNKPMOVSA-N	389.312	4.744	0	1	GJAF	
C[C@H](Oc1ccccc1O)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587795112	QPQFUWJEZZGTSH-UYSIFFEZSA-N	394.284	4.511	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(Cc3[nH]c4ccccc4c3C2)N1	587801422	GCPVGZDTZHGXAV-YBTHPKLGSA-N	385.280	4.598	0	1	GJAF	
COc1ccc([C@H](C)[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587804608	BKHPSCZSMYYWNG-SYTFOFBDSA-N	378.285	4.976	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(/C=C\c2ccc(C=O)cc2)N1	587816388	XOIVMHMUDFDARH-INOFHLAMSA-N	388.280	4.864	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc(Cc4cccc(OC)c4)[nH]c3c2)cc1	587931244	NKYRYHYSQLDARX-UHFFFAOYSA-N	388.423	4.741	0	1	GJAF	
Cc1cc([C@]2(c3cccc(Cl)c3Cl)NCCc3c(C)ccnc32)ccn1	963070981	ILGLUVJTWTZDPO-OAQYLSRUSA-N	384.310	4.838	0	1	GJAF	
Cc1ccccc1C1C[C@@H]2CC[C@H](C1)N2C(=O)CSCc1c(C)noc1C	1857540030	RJMJXOPWKKXJHH-YQQQUEKLSA-N	384.545	4.770	0	1	GJAF	
O=C(Nc1ccc2c(c1)OCCO2)c1c(O)nc2ccccc2c1-c1ccccc1	1857652263	BWZSGWAQNUMJNR-UHFFFAOYSA-N	398.418	4.631	0	1	GJAF	
CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@@H]1c1ccc(Cl)cc1)CCCC3	13837573	JIRJOCYULBCNSY-GOSISDBHSA-N	398.890	4.557	0	1	GJAF	
C[C@@H](CNC(=O)c1ccc2[nH]ccc2c1)c1cccc(C(=O)c2ccccc2)c1	53297123	ZPJZVJTYHYOABS-KRWDZBQOSA-N	382.463	4.932	0	1	GJAF	
CC[C@H](C)Cn1c(CC(C)C)nc2c(NCCc3ccc(F)cc3)ncnc21	82187426	RXXQQUZYGRATQZ-INIZCTEOSA-N	383.515	4.865	0	1	GJAF	
CC[C@@H]1CC[C@@H](C)N(CCCNc2c3ccccc3nc3c2c(C)nn3C)C1	169328584	DZRITIAFZYRCDC-SJLPKXTDSA-N	379.552	4.742	0	1	GJAF	
CCc1cccc2nc3c(c([Si](CC)(CC)CC)c12)Cn1c-3cccc1=O	195401079	RILKKVJQPHRFFG-UHFFFAOYSA-N	376.576	4.703	0	1	GJAF	
O=S(=O)(c1ccccc1)[C@@H]1C[C@H]2O[C@H]1C(c1ccccc1)=C2c1ccccc1	299806116	KAXFQSVSPWDWLG-PQNGQFLHSA-N	388.488	4.611	0	1	GJAF	
Cc1cc(Br)c2[nH]c(-c3cc(Br)cc(C=O)c3)nc2c1	586982082	PAMKKBXMZKWIDB-UHFFFAOYSA-N	394.066	4.876	0	1	GJAF	
CCCn1cnc2cc(-c3nc4cc5cn[nH]c5cc4[nH]3)cc(Br)c21	587004902	CHENBZMVPNFGQO-UHFFFAOYSA-N	395.264	4.628	0	1	GJAF	
CCc1ccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2c1	587153958	GDNDARQENRKHHP-UHFFFAOYSA-N	389.430	4.949	0	1	GJAF	
O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1cccc(-c2cc3c4c(cccc4n2)CC3)c1	587211821	IMOYUNXHYBYDDD-PMACEKPBSA-N	382.463	4.680	0	1	GJAF	
Cc1cc2nc([C@H]3CCC[C@@H]3NC(=O)OC(C)(C)C)[nH]c2cc1Br	587233494	QRLYPQALJLDCPR-AAEUAGOBSA-N	394.313	4.795	0	1	GJAF	
Oc1nc(O)c2ccc(-c3ccc(-c4ccc(C(F)(F)F)cc4)s3)nc2n1	587368528	SGDBSKNASJDHMR-UHFFFAOYSA-N	389.358	4.850	0	1	GJAF	
COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1cccs1	587415189	YEEQLUPQUUNPPU-FQEVSTJZSA-N	395.480	4.933	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)c(O)c1)CC2=O	587457420	ZATWLSIVPKYODD-QGZVFWFLSA-N	377.234	4.519	0	1	GJAF	
O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)N(CC1CCC1)c1ccccc12	587518810	QINCDRYVFVCJOO-RUZDIDTESA-N	387.479	4.573	0	1	GJAF	
CCOC(=O)[C@]1(c2cc(C)cc(C)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587520537	DYXGXRQAEWXYPZ-XMMPIXPASA-N	378.468	4.606	0	1	GJAF	
O=C1C[C@@](C(=O)O)(c2cc(Cl)sc2Cl)Oc2c1ccc1c2CCCC1	587533945	ZRSTUQBAVVMURE-SFHVURJKSA-N	397.279	4.879	0	1	GJAF	
C[C@@]1(c2c[nH]c3cc(F)ccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587569464	LMNWMBJRSJOOAG-REWPJTCUSA-N	389.382	4.890	0	1	GJAF	
C[C@@]1(c2ccc(O)c3ncccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587585754	HOKUCWBZPHJSNS-YKSBVNFPSA-N	399.402	4.523	0	1	GJAF	
CCOC(=O)c1[nH]c2cccc(F)c2c1C(=O)c1ccc(C(F)(F)F)cc1	587634403	XNVWTWGHNVGOJF-UHFFFAOYSA-N	379.309	4.734	0	1	GJAF	
CC[C@@]1(c2ccnc(Cl)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587706444	PXLZQKAPZOYWPA-QGHHPUGFSA-N	383.692	4.824	0	1	GJAF	
COc1ccc(C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587809435	QJPCRVMTKOLCKU-BUXKBTBVSA-N	378.285	4.589	0	1	GJAF	
Cc1ccc(C(=O)C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587810871	DKRGSPPMBVKSAD-RBZFPXEDSA-N	390.296	4.919	0	1	GJAF	
COc1ccc2c(c1)C[C@H](c1nc3cc(Br)c(F)c(F)c3[nH]1)CC2	587938431	WCGOIFBUDSUHPP-SNVBAGLBSA-N	393.231	4.885	0	1	GJAF	
Cc1cc2c(cc1F)[C@@H](c1c(NC(=O)OC(C)(C)C)ccnc1Cl)NCC2	962298549	MSDAKEJABXCVJS-KRWDZBQOSA-N	391.874	4.765	0	1	GJAF	
CCOc1ccc(OCC)c([C@@]2(C)NCCc3c(OC)ccc(Cl)c32)c1	963260198	WSDZCNYZGQOFJW-OAQYLSRUSA-N	375.896	4.555	0	1	GJAF	
Cc1nnc2n1-c1ccc(-c3cn[nH]c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2	1857587910	UFFMFBORABJCTA-LJQANCHMSA-N	390.878	4.719	0	1	GJAF	
Fc1ccc(N2CCN(CCCOc3cc4c(cc3Cl)CCC4)CC2)cc1	26501096	SOUAGFCZENHYNU-UHFFFAOYSA-N	388.914	4.559	0	1	GJAF	
COc1ccccc1N1CCN(Cc2ccc(-c3cccc(Cl)c3)[nH]2)CC1	29566952	MMOBVFCLEWJYLP-UHFFFAOYSA-N	381.907	4.666	0	1	GJAF	
C[C@@H](Oc1ccccc1Cl)C(=O)N(C[C@H]1CCCN1)c1cccc(Cl)c1	40848510	LRHIFNYSHGEQAX-GDBMZVCRSA-N	393.314	4.546	0	1	GJAF	
CN(C)CC[C@@]1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1	49016136	SQMRZYILEJFWLA-QFIPXVFZSA-N	385.939	4.857	0	1	GJAF	
O=C(COc1ccccc1-c1ccccc1)Cn1ccc2cc(C(=O)O)ccc21	49054769	RKRNGMLRLWUQBX-UHFFFAOYSA-N	385.419	4.655	0	1	GJAF	
O=c1c(CNCc2ccc(O)cc2)coc2cccc(OCC3CCCCC3)c12	53313092	IFSABQIGMDHQEE-UHFFFAOYSA-N	393.483	4.748	0	1	GJAF	
CC(=O)NCCCC1OCC(c2cccc3cc(OC4CCCC4)ccc23)CO1	66251349	MDYGHNYHSCHWJW-UHFFFAOYSA-N	397.515	4.534	0	1	GJAF	
Cc1ccc(-c2nc3c(NC4CCCCCC4)ncnc3n2C[C@H]2CCCO2)o1	82190449	KAMXQBVCCZBTGW-QGZVFWFLSA-N	395.507	4.708	0	1	GJAF	
O=c1cc(-c2ccc(Cl)cc2)oc2c(CN3CCOCC3)cc(Cl)cc12	103206222	DDPQHLJKHVZKDF-UHFFFAOYSA-N	390.266	4.599	0	1	GJAF	
C/N=c1\c(NC(=O)c2sc3ccccc3c2Cl)c(O)oc2ccccc12	103532115	KLXXAMWXPUVTFT-QNGOZBTKSA-N	384.844	4.789	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@H]1O2	253708569	VGRCPALIWBYEPM-FQZXRZEUSA-N	384.516	4.702	0	1	GJAF	
CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(F)cc12	299863093	KPANCYJPPHMLFG-UHFFFAOYSA-N	393.506	4.832	0	1	GJAF	
Cc1ccc(-c2nnc(SCc3nc4cc(C)c(Cl)cc4[nH]3)n2C)cc1	586965241	MAYBPOWMRYIXIN-UHFFFAOYSA-N	383.908	4.921	0	1	GJAF	
OCc1ccc2nc(COc3ccc4ccccc4c3Br)[nH]c2c1	587002557	WMPPPAURDKKTQH-UHFFFAOYSA-N	383.245	4.550	0	1	GJAF	
CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2cccc(C(=O)O)c2[nH]1	587035072	NPENOJLMZXBUPW-HNNXBMFYSA-N	393.468	4.747	0	1	GJAF	
CCc1ccc2nc([C@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c2c1	587111849	DVXBUZTZUWTAFT-LJQANCHMSA-N	375.394	4.544	0	1	GJAF	
COc1cc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2cc1F	587116370	VGMGZLCEKYGKLY-UHFFFAOYSA-N	390.134	4.554	0	1	GJAF	
CC(C)COc1cc2nc(-c3ccc(F)c(N)c3)[nH]c2cc1Br	587139700	QUBDQARACMXCDR-UHFFFAOYSA-N	378.245	4.749	0	1	GJAF	
Fc1cc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)cc(N2CCCC2)n1	587177376	GLIQZVYYKVSYEW-UHFFFAOYSA-N	388.446	4.943	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)CCN(C(C)=O)CC3)c1	587364332	TXVISVIBRYHEDU-UHFFFAOYSA-N	386.451	4.604	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1sc(-c4ccccc4F)nc1C)[C@@H](C2)C3=O	587426882	QUFIQZNEQGYMFT-OYHNWAKOSA-N	395.455	4.929	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1-c1ccc(Cl)cn1)CC2=O	587461470	KHLYJTOMTFIVIF-IBGZPJMESA-N	382.847	4.890	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(-c3cccnc3)c1C)CC2=O	587470272	JVPYUSZXWSPVDF-QFIPXVFZSA-N	376.456	4.854	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccccc1N1C[C@H](C)O[C@@H](C)C1)CC2=O	587475855	NCZWAEIFVVFUFN-KXNSMUHISA-N	395.499	4.665	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1c(C)[nH]c(C(=O)O)c1C(C)C)CC2=O	587486023	SKRXQRCIVSUZTJ-QFIPXVFZSA-N	385.460	4.683	0	1	GJAF	
COc1ccc(C)cc1-n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587655800	BKRFIHONVKKJKI-UHFFFAOYSA-N	378.378	4.648	0	1	GJAF	
CC(=O)[C@@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587696784	FKQNVXZWMVCANV-YPMLDQLKSA-N	396.687	4.608	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3cccc(F)c23)N1	587738481	OSWCMAZGSGJGFY-LZVRBXCZSA-N	377.232	4.832	0	1	GJAF	
Cc1cnc2[nH]cc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2c1	587808614	ZYJQDGNOHTYMCH-WYRIXSBYSA-N	388.284	4.571	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]([C@@H](C)O)(C2(C)CCCCC2)N1	587825229	GNIIQFTVDXLFDZ-VLXJIEOASA-N	384.333	4.669	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CCO[C@@H]1C(C)(C)C	587862673	VMSCFUNHMYSFLT-GUYCJALGSA-N	396.409	4.669	0	1	GJAF	
Oc1ccc(OCCc2ccccc2)n1-c1cc(F)c(Br)cc1F	587943915	SXAAMAPYVSHUHY-UHFFFAOYSA-N	394.215	4.845	0	1	GJAF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc(I)cnc2[nH]1	587950853	DKNNKGKQONJDHS-QKCSRTOESA-N	399.276	4.609	0	1	GJAF	
CO[C@H](C)COC1CCC(c2nc3ccc(Br)c(C)c3[nH]2)CC1	587951998	LDYIPBMTGNMSQO-LMWSTFAQSA-N	381.314	4.712	0	1	GJAF	
FC(F)(F)COc1ncccc1[C@H]1NCCc2cccc(-c3ccccc3)c21	962671290	XCQOSYBVUCDKLJ-HXUWFJFHSA-N	384.401	4.925	0	1	GJAF	
COc1cc(F)c2c(c1)CC[C@@]21c2ccsc2CCN1Cc1cccnc1	962989799	APAOEZVVPMCNMZ-JOCHJYFZSA-N	380.488	4.539	0	1	GJAF	
C=CC(=O)N[C@@H](/C=C/C(=O)O)Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1	1857545840	BNQNQJRSVLXEKZ-DVBCCOPCSA-N	390.266	4.515	0	1	GJAF	
CC(=O)Oc1cc2ccc1Oc1ccc(cc1)CC[C@H](OC(C)=O)CCCC2	2356494057	QKAONSBXQWKVQB-HXUWFJFHSA-N	382.456	4.995	0	1	GJAF	
CCCN(c1ncc(C)c(-c2ccc(OC)cc2OC)n1)C(C1CC1)C1CC1	840107	NTEWNJQRSNCWSA-UHFFFAOYSA-N	381.520	4.874	0	1	GJAF	
O=C(NC1CC1)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1	3820739	WDTITTUCLLPPLV-ACCUITESSA-N	395.466	4.764	0	1	GJAF	
CCc1c(C)nc(OC)c2c1[C@@H](c1cc(C)cc(C)c1)O[C@](O)(C(C)(C)C)N2	5847296	QGDDQFVRRMNWMY-NFBKMPQASA-N	384.520	4.802	0	1	GJAF	
Cc1nc(-c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)[nH]c1C	5891560	NRTULEQBQBOGFY-UHFFFAOYSA-N	385.876	4.661	0	1	GJAF	
CCCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1	9432983	KANMZCFGRJYHMJ-UXHICEINSA-N	384.545	4.601	0	1	GJAF	
O=C(c1ccc(F)cc1)C1CCN(CC[C@@H]2CCc3ccccc3C2=O)CC1	13471628	CWYWUEUVHLRQJP-IBGZPJMESA-N	379.475	4.556	0	1	GJAF	
CCCCC[C@H](OC(C)=O)C1=C[C@@H]2c3c(ccc(O)c3C=O)C[C@H]2C(C)(C)O1	14857017	GBTNSHISCVHNAH-HQRMLTQVSA-N	386.488	4.665	0	1	GJAF	biogenic
N[C@@H](C/C=C(\c1cccc(-c2ccccc2)c1)c1ccc(F)cc1F)C(=O)O	28769198	QNDJXJVELANHNI-CMYPOMNDSA-N	379.406	4.866	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O	40676592	VGRCPALIWBYEPM-KYRQCRPSSA-N	384.516	4.702	0	1	GJAF	
C[C@H]1C[C@@H](OC(=O)C(Br)(C(F)(F)F)C(F)(F)F)CC[C@H]1C	68573923	KKEALHUQUNGCDL-CSMHCCOUSA-N	385.142	4.613	0	1	GJAF	biogenic
CC1=Nc2ccc(Cl)cc2[C@@H](c2cccc(O)c2)N1CCN1CCCCC1	72122740	HBKDSOFTLPIJDJ-JOCHJYFZSA-N	383.923	4.986	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cccc(Cl)c3)ccc1O2	95576965	NKHRLQPRZCHQJE-JOCHJYFZSA-N	392.842	4.710	0	1	GJAF	
OC[C@@H]1Nc2ccc(-c3ccccc3)cc2[C@@H]2[C@H]1CCN2Cc1ccc(F)cc1	95877411	WREHTNPVNDWWAK-TUSQITKMSA-N	388.486	4.842	0	1	GJAF	
COc1cccc(/C=C/c2cc(Br)c(N)c(Br)c2)c1	139491375	CICORCHHMRSWHL-AATRIKPKSA-N	383.083	4.973	0	1	GJAF	
COC(=O)[C@@H]1[C@H]2CC[C@@H]3CC[C@H]1N(C/C2=C\c1ccc(-c2ccco2)cc1)C3	169315468	CYPOFYBINIXHML-XYMJFMJESA-N	377.484	4.623	0	1	GJAF	
O=C(N[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@H]21)c1cc(Cl)cc(Cl)c1	254011979	KMRBABKRORIXAL-CDHQVMDDSA-N	389.326	4.634	0	1	GJAF	
O=C(Nc1cccc(F)c1)Nc1cc([C@@H]2CC2(F)F)nn1Cc1ccccc1	299829101	TUGCMTGUHLKFST-INIZCTEOSA-N	386.377	4.837	0	1	GJAF	
CCc1ccc(-c2nc3cc(I)ccc3[nH]2)cc1CC	586879844	SIPWYUMGQFRYFP-UHFFFAOYSA-N	376.241	4.959	0	1	GJAF	
COc1cc(Cl)cc(C=O)c1OCc1nc2cc(Cl)c(Cl)cc2[nH]1	587065478	RKERNHNZCCRFIC-UHFFFAOYSA-N	385.634	4.923	0	1	GJAF	
CCOc1cc(/C=C/c2nc3cc(C(=O)O)c(F)cc3[nH]2)ccc1OC(F)F	587129077	BOVHJMGVFITVRU-GQCTYLIASA-N	392.333	4.571	0	1	GJAF	
Fc1ccc(-n2nnc(-c3nc4c(Cl)c(Cl)cnc4[nH]3)c2C2CC2)cc1	587168695	MMBQPAKWXVPZGX-UHFFFAOYSA-N	389.221	4.529	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2cccc(Br)c2[nH]1)C(C)(C)C	587203241	DOHZJSUWKVOSTN-CYBMUJFWSA-N	396.329	4.807	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2cc(C(F)(F)F)ncc2[nH]1	587235807	UWSWWRJNFALGDJ-GHMZBOCLSA-N	384.402	4.528	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@](c2cccnc2)(C2CC2)[C@H]1c1ccc(F)cc1	587341776	XREHWGLGNIMQTP-GMAHTHKFSA-N	375.399	4.591	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OC(F)(F)F)c(Cl)c1)[C@@H](C2)C3=O	587421486	LFCNYRFSGIXLGM-GTNSWQLSSA-N	384.737	4.736	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1c(F)cccc1-n1ccnc1)CC2=O	587464990	DPLZYLIMAWSYGF-JOCHJYFZSA-N	380.419	4.550	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cn(-c3ccc(F)cc3)nc1C)CC2=O	587472826	VSLRZZHFEINCPJ-OAQYLSRUSA-N	380.419	4.684	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](CCc1nn(CC)c3ccccc13)CC2=O	587474108	BDHLTFRROVXNMM-HNNXBMFYSA-N	378.472	4.681	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1c[nH]c(C(=O)O)c1)(C1CCCCC1)CC2=O	587480582	DHCUYRJTLDTJKI-HSZRJFAPSA-N	397.471	4.812	0	1	GJAF	
CCOC(=O)[C@@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587500095	LRPBSILDGASDMY-QFIPXVFZSA-N	384.859	4.643	0	1	GJAF	
COc1ccc([C@@]2(/C=C\N(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587511450	KYNSILGCDDKZSQ-DJKHGBOQSA-N	377.484	4.510	0	1	GJAF	
Cc1[nH]c(=N)sc1[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587536533	VXAJKVYZDJNAIW-QHCPKHFHSA-N	390.508	4.652	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)cc(Cl)c1O	587570698	XGGQWHNADPYHBI-OXJNMPFZSA-N	386.762	4.593	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCc1ccc(F)cc12	587572895	XIQPMFHFYNAAPM-REWPJTCUSA-N	376.383	4.725	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC=C2Br)N1	587677472	APLBCZAWUKNBCP-BJOHPYRUSA-N	389.106	4.780	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCOc3cc(F)ccc32)N1	587735387	UHLCZTYRCSGNPI-NSPYISDASA-N	394.259	4.678	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)cc3c2OCCC3)N1	587737396	ZQCMUPIWOGAOMY-MGNBDDOMSA-N	394.259	4.676	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H](N=O)[C@@H]1CC[C@@]2(C)C1(C)C	587738604	BSBBHZFUMDJHAF-SUVRKYDHSA-N	395.316	4.909	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)c2ccccc2)N1	587811479	GLFMFZNECICKHH-HXPMCKFVSA-N	376.269	4.611	0	1	GJAF	
Cc1cc(C)c2c(c1)[C@@]1(CCO2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587837038	YXIYVVJHBTVSLS-RNODOKPDSA-N	390.296	4.765	0	1	GJAF	
CCOC(=O)[C@]1(c2cccc(Cl)c2Cl)NCCc2c1sc(C)c2C	963018061	DQIDLCLBMUHEKM-GOSISDBHSA-N	384.328	4.624	0	1	GJAF	
CC(C)n1ncc2c(C(=O)Nc3ccccc3F)cc(-c3nccs3)nc21	1772570765	GTTGYGDYJIWWHR-UHFFFAOYSA-N	381.436	4.527	0	1	GJAF	
COc1ccc2c(=O)c(Cl)c(-c3ccc(N4CCC(F)CC4)cc3)[nH]c2c1	1772584328	FZUYZIOHGKGGOU-UHFFFAOYSA-N	386.854	4.795	0	1	GJAF	
Fc1ccccc1Nc1ccnc2cc(-c3cnn(C4CCNCC4)c3)ccc12	1772648634	HWBRVHFLPKOHKK-UHFFFAOYSA-N	387.462	4.906	0	1	GJAF	
Clc1ccc(Cl)c(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)c1	1857561705	LGFWKNIHLXALSA-UHFFFAOYSA-N	398.297	4.614	0	1	GJAF	
CCOP(=O)(OCC)Oc1cccc2oc(=O)c(Cc3ccccc3)cc12	1911573173	DYLSYEPOJSVQRE-UHFFFAOYSA-N	388.356	4.944	0	1	GJAF	
CC(=O)Nc1cccc(Oc2cc(N[C@@H](C)CCc3ccccc3)ncn2)c1	82067627	GNXFAJDNHKHARK-INIZCTEOSA-N	376.460	4.661	0	1	GJAF	
CCO/C(O)=C(\c1nc2ccccc2[nH]1)n1c(-c2cccnc2)nc2ccccc21	95599192	MDULOKGIFYFUAU-BSYVCWPDSA-N	397.438	4.744	0	1	GJAF	
Oc1cnccc1CCCOc1cccnc1Cc1cccc(Br)c1	140029270	UZYBYEFLHUDQEB-UHFFFAOYSA-N	399.288	4.547	0	1	GJAF	
CCCC1(c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)CCC1	586877567	DWEMXQBSLBRQCZ-UHFFFAOYSA-N	399.516	4.594	0	1	GJAF	
Brc1c(OCc2nc3cc4c(cc3[nH]2)OCO4)ccc2ccccc12	587001299	MZJWSPNRIQHYGV-UHFFFAOYSA-N	397.228	4.786	0	1	GJAF	
CN(C)CCOc1ccc2nc(-c3csc(-c4ccc(Cl)cc4)n3)[nH]c2c1	587015355	ASTHFYGXDYBWDV-UHFFFAOYSA-N	398.919	4.947	0	1	GJAF	
Nc1cc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c2cc1N	587140924	JIYRLOUATGRPMQ-UHFFFAOYSA-N	382.439	4.965	0	1	GJAF	
COc1cc(-c2nc3cncc(Cl)c3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587143537	HPVIFEQPFCJKQU-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
Cc1cccc(N)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340017	UVWMIFSCSJRVBL-GGAORHGYSA-N	377.415	4.696	0	1	GJAF	
COc1c(Cl)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Br	587376032	GTZRRGJXKVAJSF-HNNXBMFYSA-N	396.668	4.708	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](Cc1cccc(F)c1)(c1cccc(F)c1)[C@@H](C2)C3=O	587427979	KRNGLMLRTPUZKJ-RDPSFJRHSA-N	392.401	4.859	0	1	GJAF	
CC(C)(C)OC(=O)N1CC2(CC[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C2)C1	587519307	YPUHAJFAEUDHAY-DEOSSOPVSA-N	397.515	4.690	0	1	GJAF	
COc1c(F)cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F	587553439	BBCHINZZJWYNNB-GCJKJVERSA-N	398.361	4.556	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2ccc(F)cc2[nH]1	587566726	AGSCYOAPCUFIMK-KNQAVFIVSA-N	375.355	4.716	0	1	GJAF	
Cc1cccc(CC[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1F	587567664	IPFRAZIVFPNFJF-AZUAARDMSA-N	378.399	4.803	0	1	GJAF	
CC(C)n1nc(C2CC2)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587579529	DNGOVUKOJZRCMS-OFNKIYASSA-N	390.439	4.750	0	1	GJAF	
Cc1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnn1-c1ccccc1	587581801	MWGPYUSVCASKES-ZJSXRUAMSA-N	398.418	4.589	0	1	GJAF	
O=C(c1ccc2ccccc2c1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587603858	RWZLFWHWXKDVIC-BWKNWUBXSA-N	396.398	4.759	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn(C3CCCC3)c2)N1	587762367	YBGSHWDTMTZTEH-ZMZPIMSZSA-N	378.289	4.523	0	1	GJAF	
CCOc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587800576	GUZARHFXPXYEED-BUXKBTBVSA-N	378.285	4.785	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(Cc3[nH]c4ccccc4c3C2)N1	587801419	GCPVGZDTZHGXAV-BIBXISHDSA-N	385.280	4.598	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(/C=C/c2ccc(C=O)cc2)N1	587816387	XOIVMHMUDFDARH-HNDNADPKSA-N	388.280	4.864	0	1	GJAF	
COc1ccc2c(c1OC)[C@](c1ccncc1)(C1CCCCC1)N(C)[C@@H](C)C2	962564708	HJVYTIIKKNKEFP-BXKMTCNYSA-N	380.532	4.799	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1ccc3oc(C(C)=O)cc3c1)N(C)[C@@H](C)C2	962643538	XLHQESKGQWRLHY-XMHCIUCPSA-N	379.456	4.618	0	1	GJAF	
C[C@@]1(c2c(O)nc3ccccc3c2O)c2ccsc2CCN1Cc1ccco1	962714947	SBNMJQMEMVNWKA-QFIPXVFZSA-N	392.480	4.622	0	1	GJAF	
CCCCCCOC(=O)C[C@@]1(C)c2cccc(Br)c2CCN1C	963279828	JMTNSFMJPHMAAM-IBGZPJMESA-N	382.342	4.666	0	1	GJAF	
CC[C@@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1c(F)cccc1Cl	777213	NSJMEFGQWKIDPR-RISCZKNCSA-N	396.890	4.568	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCc1ccccc1N	4080483	XCTLIDIDBOFEOE-UXHICEINSA-N	385.533	4.661	0	1	GJAF	
N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1csc2ccccc12	14957632	ALSZXGSHRCOWIC-XJDXJNMNSA-N	387.508	4.811	0	1	GJAF	
CC(C)C[C@]1(c2ccccc2)CC(=O)[C@@H](SCCc2ccccc2)C(=O)O1	18082374	RYLRESIIFNOTKO-FYYLOGMGSA-N	382.525	4.789	0	1	GJAF	
O=C(Nc1cccc(F)c1)N1CCC(Oc2cccc(-c3cccnc3)c2)CC1	24896769	KUPYQSPRPQJUMX-UHFFFAOYSA-N	391.446	4.963	0	1	GJAF	
O=C1OC2(CCN(c3nc4c(-c5ccccc5)cccc4[nH]3)CC2)c2ccccc21	40429088	ZBKZVVFRUZQXJF-UHFFFAOYSA-N	395.462	4.896	0	1	GJAF	
Cc1ccc(-c2[nH]c(S(=O)(=O)C(F)(F)C(F)F)nc2-c2ccccc2)cc1	40505674	LONYDALCDOWBFK-UHFFFAOYSA-N	398.381	4.684	0	1	GJAF	
O[C@@H](c1ccc(OCc2cccc(OCCN3CCCCC3)c2)cc1)C1CC1	66258364	SXLMMGJWKSFVCX-XMMPIXPASA-N	381.516	4.574	0	1	GJAF	
O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1	68247344	BUMGKNPRCXMAGM-FVOFJUMPSA-N	378.435	4.506	0	1	GJAF	
CCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NC)c4)ccc3o2)cc1	71340776	CWVHILKBNYAQET-UHFFFAOYSA-N	388.427	4.681	0	1	GJAF	
O=C(CN(C(=O)C1CCCCC1)C1CCCCC1)Nc1cc(F)cc(F)c1	72127789	TWBSKNVLLCFMLY-UHFFFAOYSA-N	378.463	4.645	0	1	GJAF	
COc1ccc(-c2csc(N)c2C(=O)OCc2ccccc2F)cc1OC	96929336	RHHMMDZTAHYGJS-UHFFFAOYSA-N	387.432	4.511	0	1	GJAF	
CCCC(C(=O)O[C@@H]1CC[C@@H]2CC[C@@H]1N2C)(c1ccccc1)c1ccccc1	101225565	UDETVFPQVHXGDX-RJGXRXQPSA-N	377.528	4.941	0	1	GJAF	
CN(C)CCC[C@@]1(c2ccc(F)cc2)COc2ccc(Br)cc21	103245849	OZKKCGDBXUDSJB-IBGZPJMESA-N	378.285	4.609	0	1	GJAF	
O=c1cc(-c2ccccc2)oc2c(I)cc(Cl)cc12	103294770	QXHJEWFNVLJZKO-UHFFFAOYSA-N	382.584	4.718	0	1	GJAF	
O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccc2)cs1	118599170	LPQRFRDJNVAWRA-HXUWFJFHSA-N	378.497	4.943	0	1	GJAF	
Cc1ccc(Oc2cc(C(F)(F)F)ccc2C(=O)Nc2cc[nH]c(=O)c2)cc1	143162526	PRDWHZNGVONJAX-UHFFFAOYSA-N	388.345	4.747	0	1	GJAF	
C[C@@H](CC/C=C\C[C@@H]1[C@H](/C=C/[C@@H](O)[C@@H](C)c2ccccc2)[C@H]2CC[C@H]1O2)C(=O)O	169311341	QAAUOYVROGXPRO-SXWUMJQGSA-N	398.543	4.948	0	1	GJAF	
CN1C(=O)CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C(=O)OC(C)(C)C)CC[C@@H]4[C@@H]3CC[C@@H]12	169370255	AENAMZRBTXTPMX-UFEZNFEFSA-N	389.580	4.808	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CCN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	169714071	GJWVJXXIWGNCCC-MBKTURHJSA-N	386.580	4.518	0	1	GJAF	
C/C=C(/C)C(=O)OCc1c2c(c(OC)c3occ(C)c13)C=C[C@H](OC(C)=O)[C@@H]2C	238735416	NHAJMPARCGACSM-PCEDJFSXSA-N	398.455	4.821	0	1	GJAF	
C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(CO)cc4)n[nH]c2-3)CC1	253658889	BAVWENZTPIFPCC-OQIWPSSASA-N	387.527	4.809	0	1	GJAF	
COc1ccc(-c2c(-c3cc(C(C)(C)C)c(O)cc3O)noc2NC(C)=O)cc1	299820130	CFIHEEUEECLNIB-UHFFFAOYSA-N	396.443	4.684	0	1	GJAF	
CSc1nccc(N2CCC(N(C)Cc3cc(Cl)ccc3Cl)CC2)n1	299863019	OKWQPDMDDOYBMH-UHFFFAOYSA-N	397.375	4.606	0	1	GJAF	
Oc1ccc(C2(c3nc4ccc(SC(F)(F)F)cc4[nH]3)CCOCC2)cc1	586914001	YIDDRECYYANJKJ-UHFFFAOYSA-N	394.418	4.977	0	1	GJAF	
Cc1ccc(CSCCc2nc3c(F)cnc(Br)c3[nH]2)cc1	586970839	KAZPZSMVUDFQRG-UHFFFAOYSA-N	380.286	4.644	0	1	GJAF	
CCCCCCOc1ccc(Br)cc1-c1nc2c(N)ccnc2[nH]1	586982417	WPSMRRZKFLDSRA-UHFFFAOYSA-N	389.297	4.929	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cnc4cccnc4c3)nc3ccc(O)c1c23	586988172	MMILKLRUKNTMFT-UHFFFAOYSA-N	375.387	4.762	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2c1	587017759	YVQZEPZFRTXRIS-GOSISDBHSA-N	375.453	4.769	0	1	GJAF	
COc1cc(-c2nc3cccc(F)c3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587143353	DASLDGISPLNFNS-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(F)cc4[nH]3)cc2)cc1F	587147801	RWGNCWSDHZGENU-UHFFFAOYSA-N	391.421	4.849	0	1	GJAF	
CCn1nc(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587345069	YHNOUDQZFKSBJM-FYYLOGMGSA-N	394.446	4.639	0	1	GJAF	
C[C@@H]1CC(C)(C)CC(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587352975	KMQOVNJEGNTYHV-ZGIXAACCSA-N	382.431	4.654	0	1	GJAF	
Cc1ccc2c(c1)[C@@]1(CCO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587360781	WJACMYMOACUFEB-ISKFKSNPSA-N	390.410	4.877	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1sc(-c4ccccc4F)nc1C)[C@@H](C2)C3=O	587426881	QUFIQZNEQGYMFT-NYHFZMIOSA-N	395.455	4.929	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CC(=O)O[C@H](C)c1ccccc1)CC2=O	587484482	SAVGMRSNXMRRAB-CMJOXMDJSA-N	382.456	4.763	0	1	GJAF	
CCC[C@@]1(c2ccc3c(c2)OCCO3)CC(=O)c2ccc3c(c2O1)CCCC3	587536952	ZHIYYQDJBRSJNN-DEOSSOPVSA-N	378.468	4.997	0	1	GJAF	
COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587591732	HLPCEQZAMMVECJ-REWPJTCUSA-N	376.408	4.586	0	1	GJAF	
COc1ccc(CC[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F	587724731	LSNHMTCHXSRMOA-ZMZPIMSZSA-N	396.275	4.944	0	1	GJAF	
COc1cccc(CC[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1F	587726038	HLGPWTCFEJJVEK-XHDPSFHLSA-N	396.275	4.944	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(F)ccc3C2)N1	587729832	HVMJDWBMDIIIEY-WYRIXSBYSA-N	378.260	4.646	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2Cc2ccco2)N1	587757448	VOXQFRSDZWYBSZ-BUXKBTBVSA-N	389.268	4.655	0	1	GJAF	
COc1ccc(C=O)c(-c2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)c1OC	587785584	CHDKJBGYPUAHEH-UHFFFAOYSA-N	384.741	4.732	0	1	GJAF	
COc1ccccc1C[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587806705	IKUYXYUECYWHDW-BUXKBTBVSA-N	378.285	4.589	0	1	GJAF	
CC(C)CO[C@@H]1C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C1(C)C	587809820	JQAVHAIKCFRJMJ-KPAZRMRSSA-N	384.333	4.789	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(C)(C)C)(C2CC2)N1	587814724	ILPUGMVHGGNROU-WYRIXSBYSA-N	382.317	4.733	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(Cl)s1	587863801	JIMVZOMILKDNMW-UHFFFAOYSA-N	386.782	4.981	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(C)oc1C	587864230	HWONYPOXHUSNLI-UHFFFAOYSA-N	378.350	4.866	0	1	GJAF	
COc1cc(OC)c2nc(-c3ccc(-c4ccc(OC)c(OC)c4)cc3)[nH]c2c1	587928832	NIIHNMOFHHNBRV-UHFFFAOYSA-N	390.439	4.931	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4ccc(CCO)cc4[nH]3)c2C)c(OC)c1	587930166	QPBRTBSZNUFYOH-UHFFFAOYSA-N	388.467	4.757	0	1	GJAF	
CCCCc1ccc(-n2c(O)cc(CSC(C)=O)c2O)c(Br)c1	587935034	ALXDJAQYHDTZMQ-UHFFFAOYSA-N	398.322	4.773	0	1	GJAF	
C[C@]1(c2csc3ccc(F)cc23)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962731736	UBFQBGDOONKHKJ-LPHOPBHVSA-N	393.405	4.950	0	1	GJAF	
Cc1c([C@H]2c3ccsc3CCN2Cc2cccnc2)cnn1-c1ccccc1	963007017	JLLSACSTCJOQIM-HSZRJFAPSA-N	386.524	4.785	0	1	GJAF	
COc1ccc(NC(=O)C2CCN(c3ccc4ccccc4n3)CC2)cc1Cl	1857541815	IRHPWUVTAVAJRM-UHFFFAOYSA-N	395.890	4.752	0	1	GJAF	
CC(C)c1ccc(-c2onc(C(C)(C)C)c2C(=O)N[C@H]2CCCC[C@H]2O)cc1	775507	MUECHZYKCPSLFM-ZWKOTPCHSA-N	384.520	4.796	0	1	GJAF	
COc1c2c(cc(O)c1-c1ccc(OC)c3c(O)cc(C)cc13)C[C@@H](C)N=C2C	13359324	PAWGASJYAHGFQZ-CYBMUJFWSA-N	391.467	4.997	0	1	GJAF	biogenic
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	13518465	KNVADAPHVNKTEP-AQHAYLOVSA-N	390.564	4.686	0	1	GJAF	
Cc1ccnc(N2CCN(CCc3c(C)n4c5c(cccc35)CC[C@@H]4C)CC2)c1	13740443	YSCAQEMUFUFOJY-IBGZPJMESA-N	388.559	4.525	0	1	GJAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43/C=C/Br)[C@@H]1CC[C@@H]2O	28570510	REWRFXZVVOUSFK-HUQBYNGMSA-N	381.354	4.560	0	1	GJAF	
CCCC[C@@H](O)C1=CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@H]3C1	40718967	SUMQXEVYTGKYAA-POTDNYQPSA-N	395.587	4.861	0	1	GJAF	
CCOc1ccccc1-c1nc(CN2CCN(c3cccc(Cl)c3)CC2)co1	72183975	PPQKJOJJEKTBIF-UHFFFAOYSA-N	397.906	4.716	0	1	GJAF	
COc1cc2nc(N(C)Cc3ccccc3)nc(NCCC(C)C)c2cc1OC	82130773	SXXHUPZMQXVGDJ-UHFFFAOYSA-N	394.519	4.741	0	1	GJAF	
Clc1ccc(C2=NOC3=c4ccccc4=CSC3=C2c2ccccc2)cc1	103198030	KTTYXCXHRMWDRW-UHFFFAOYSA-N	387.891	4.779	0	1	GJAF	
CC1(C)Cc2cc(C(=O)O)ccc2N[C@H]1c1cccc(N2C(=O)OCC2(C)C)c1	147456618	OLXYTDLOYPDBPF-IBGZPJMESA-N	394.471	4.856	0	1	GJAF	
COc1ccccc1N1CCN(CC[C@H](N=O)c2csc3ccccc23)CC1	169717043	QPWOVQAEXYISLR-IBGZPJMESA-N	395.528	4.930	0	1	GJAF	
CCn1c(O)cn(Cc2ccc(-c3cccc(CC4CCCCC4)n3)cc2)c1=O	169729154	OAWMPFPOMVCXES-UHFFFAOYSA-N	391.515	4.608	0	1	GJAF	
Fc1cc(-c2cscn2)cn2c(C(F)(F)c3ccc4ncccc4c3)nnc12	299865209	SSQPOXFZVULSCX-UHFFFAOYSA-N	397.385	4.680	0	1	GJAF	
CC(=O)Nc1cccc(Oc2cc(NC[C@H]3CC[C@H]4C[C@H]3C4(C)C)ncn2)c1	299873719	AFKNPZJETVWIFZ-JTDSTZFVSA-N	380.492	4.712	0	1	GJAF	
COc1ccc2c(C)c(CCc3nc4cc(C)c(C)cc4[nH]3)c(=O)oc2c1C	586919144	VTCAQAJPFYQBFN-UHFFFAOYSA-N	376.456	4.697	0	1	GJAF	
CC(C)n1c(-c2nc3c(O)cccc3[nH]2)cc(Br)c1Br	587005037	KBENTZBRWXNOIS-UHFFFAOYSA-N	399.086	4.843	0	1	GJAF	
Cc1ccc2c3c(cc(C4C(=O)CC(C)(C)CC4=O)nc13)-c1ccccc1C2=O	587100366	HZAWUXNTLRWIEX-UHFFFAOYSA-N	383.447	4.796	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)C=C(c1cccc(CO)n1)CC3	587105550	CZFPVGBLXASZEA-UHFFFAOYSA-N	390.442	4.820	0	1	GJAF	
N[C@H](Cc1nc2ccc3c(c2[nH]1)CCCC3)c1ccc(Br)cc1F	587143599	AKFMVWRQYBKCIN-MRXNPFEDSA-N	388.284	4.586	0	1	GJAF	
CN(C)[C@H](c1ccc(F)cc1)c1nc2cccc(OCc3ccccc3)c2[nH]1	587164395	UOTAQAFPEABPQR-JOCHJYFZSA-N	375.447	4.932	0	1	GJAF	
Fc1cc(F)c2[nH]c(/C=C\c3cccc(I)c3)nc2c1	587184175	PJEILYHMYGIJKJ-PLNGDYQASA-N	382.151	4.616	0	1	GJAF	
Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1	587195557	IYVXXWNAXAUJDF-UHFFFAOYSA-N	399.422	4.747	0	1	GJAF	
CCCOc1cc2nc(CCc3ccc(C)c(N)c3)[nH]c2cc1Br	587250195	JQLAJDWKVCIPAP-UHFFFAOYSA-N	388.309	4.790	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(-c3ccccc3)nn(C)c1Cl)O2	587380036	OISHEJYWGFQCTG-OAQYLSRUSA-N	381.863	4.512	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(O)c(Br)c1)CC2=O	587456587	RQGXUSCRUQSWOO-QGZVFWFLSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCN(Cc3ccccc3)[C@@H](C)C1)CC2=O	587478649	SPQIIPUIGQJOBK-BXKMTCNYSA-N	379.500	4.733	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(Cc1nc(-c3ccc(C)cc3)no1)CC2=O	587480587	DIRPXMFMJPBJPG-HSZRJFAPSA-N	392.455	4.670	0	1	GJAF	
COc1cc(OC)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C(C)=O	587522053	DPNQDRHZOTWDPL-XMMPIXPASA-N	394.467	4.666	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1nc2ccc(F)cc2s1	587572550	VWNGLEYMAIQRFO-FXAWDEMLSA-N	393.395	4.844	0	1	GJAF	
CCC1(CC)[C@H](OC)[C@H](C)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587599276	DQHHKPQSAWOEII-VMRKRFJUSA-N	382.456	4.564	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnc3ccc(F)cc23)N1	587729836	HWYGQHAYFVZTBU-APBUJDDRSA-N	389.243	4.899	0	1	GJAF	
Fc1c(Br)cc2nc(COC/C=C/c3ccccc3)[nH]c2c1F	587780869	KRKQFDJLDJNYOD-QPJJXVBHSA-N	379.204	4.834	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCOc3ccccc32)N1	587835801	QNRRNRIZRVTZLR-BUXKBTBVSA-N	376.269	4.539	0	1	GJAF	
Cc1ccc2c(c1)OCCC[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587836652	WZSHDWSFINYCIC-RNODOKPDSA-N	390.296	4.847	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]nc2-c2ccsc2)N1	587853105	KTRYPQRWUGTEOP-XLFHBGCDSA-N	392.297	4.663	0	1	GJAF	
Fc1ccc(F)c([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)c1F	962641816	SLHJQWVHZBWFQO-KOSHJBKYSA-N	394.440	4.940	0	1	GJAF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@]21CCc2sc(Br)cc21	963109722	PTRJQSWGUACLRW-SCLBCKFNSA-N	378.310	4.860	0	1	GJAF	
CC(C)CN1CC2=C(CC[C@H]3[C@@]2(C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@@]23C)C1=O	1772585382	AZUGYDYPHNUFTF-CGXVDHOPSA-N	387.564	4.889	0	1	GJAF	
COc1ccc2c(c1)CCCN2c1nc(C)nc2c(Cc3ccccc3)cn(C)c12	1772593421	JXMVENNOZUEFQY-UHFFFAOYSA-N	398.510	4.960	0	1	GJAF	
CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H]4C(=CC=C12)C(=O)N[C@@H]4C[C@@]3(C)O	1857577429	PJZFGPOCHXWXPJ-FGFOYFSZSA-N	381.560	4.703	0	1	GJAF	
CC(=O)Nc1ccc(-c2cnc3ccc(-c4ccc(F)c(Cl)c4)nn23)cc1	1857592929	LIPQRXKUTYHQBL-UHFFFAOYSA-N	380.810	4.814	0	1	GJAF	
CC1=C[C@H](CNCc2ncc[nH]2)[C@@H](C(C)C)C[C@@H]1Cc1nc2cccc(C)c2[nH]1	2356287594	MFJAWMVPCDRLDO-VAMGGRTRSA-N	391.563	4.781	0	1	GJAF	
CCO[C@@H]1C[C@]2(CC[C@]3(O2)[C@H](C)C(=O)[C@H](C)[C@@H]2C(C)(C)CCC[C@@]23C)CO1	2356496839	PIERVVMAODGPOO-SGUNQMJBSA-N	378.553	4.745	0	1	GJAF	
COC(=O)C(=C[C@H](C[C@H](C)[C@H]1C=C[C@@](C)(O)CC1)OC(C)=O)CCC=C(C)C	2356727941	ZVQOOCHCSLVPBM-RAKJYXHLSA-N	392.536	4.507	0	1	GJAF	
O=C1Nc2cc(C(=O)N3CCc4ccccc4C3)ccc2Sc2ccccc21	3018352	QHQSTOBHMSUFSZ-UHFFFAOYSA-N	386.476	4.602	0	1	GJAF	
CCCCNC(=O)[C@@H](C)[C@H]1Sc2ccccc2N(Cc2ccc(C)cc2)C1=O	5022138	DHBNVBBFWBSWGO-LAUBAEHRSA-N	396.556	4.555	0	1	GJAF	
Cc1occc1C(=S)Nc1ccc(Cl)c(OCC(=O)OC(C)(C)C)c1	6483679	MXWANWXCDBGYTQ-UHFFFAOYSA-N	381.881	4.750	0	1	GJAF	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CSc1nnc2c(n1)[nH]c1ccccc12	12623293	GZLLUFUUOFHFEG-VBQJREDUSA-N	398.532	4.602	0	1	GJAF	
O=C(O)Cc1ccccc1Oc1ccc(Br)cc1Br	28765997	FPAVUDCDMSFRRH-UHFFFAOYSA-N	386.039	4.631	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H]1CC[C@H]3[C@H](C3(C)C)[C@@]1(C)O2	29123129	RZWLZSYNAGXPPS-LALNIVBHSA-N	386.488	4.515	0	1	GJAF	
COc1cc2nc(N3CCCC3)nc(NCc3ccc(Cl)cc3)c2cc1OC	82136596	AGDOFWDZGODASJ-UHFFFAOYSA-N	398.894	4.513	0	1	GJAF	
CCCCNc1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2cccc(C)c2)n1	82145010	CTZUEKGJJCAUSW-XLIONFOSSA-N	380.536	4.973	0	1	GJAF	
NCc1ccc(CNC(=O)Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1	95585541	SOKKPDFWPPGKPQ-UHFFFAOYSA-N	398.428	4.690	0	1	GJAF	
Cc1cc(N2[C@@H]3CC[C@@H]2CC(O)(c2ccc(F)cc2)C3)nc(-c2ccccc2)n1	100562895	YUBRFLQVVGZLGE-NHCUHLMSSA-N	389.474	4.610	0	1	GJAF	
O=C(N/C(C(=O)N1CCCCCCC1)=C(/Cl)c1ccccc1)c1ccccc1	102169479	GSVFXFGFUAMVSR-QZQOTICOSA-N	396.918	4.817	0	1	GJAF	
COc1ccc(C2=NO[C@H](c3c[nH]c4ccccc34)[C@H]2CN2CCCCC2)cc1	103289240	XCRAAJNURQRWLW-XUZZJYLKSA-N	389.499	4.754	0	1	GJAF	
CN1C(=O)CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C5=NC(C)(C)CO5)CC[C@@H]4[C@@H]3CC[C@@H]12	169324032	KYTWLZPAXXXAGY-GVOHNIQESA-N	386.580	4.673	0	1	GJAF	
O=C1NCCc2[nH]c(-c3cccc4ccc(Nc5cccc(Cl)c5)nc34)cc21	222369527	NTJYSTYBPJYQQO-UHFFFAOYSA-N	388.858	4.913	0	1	GJAF	
Brc1ccc(/N=C/c2ccc3cc2OCC#CC=CC#CCO3)cc1	253661044	XGHABIUXXJQSHN-GEHQJTHUSA-N	392.252	4.534	0	1	GJAF	
COc1ccc([C@@H]2O[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H](C)[C@H]2C)cc1OC	257375929	AGYZMBXYRZJNNA-UEEQEXNOSA-N	388.460	4.511	0	1	GJAF	endogenous,in-man
CC(C)CCOc1cc2nc(-c3cccc(CO)c3)[nH]c2cc1Br	586894953	HNSGDFKVFUBYCI-UHFFFAOYSA-N	389.293	4.910	0	1	GJAF	
Ic1cccc2nc([C@@H]3SCCc4sccc43)[nH]c12	587036684	JOBIRYLEGJIMJV-CYBMUJFWSA-N	398.294	4.608	0	1	GJAF	
COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cncc(Cl)c3[nH]2)c1	587147338	MREVWAPASPXJTD-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
NC(=O)c1ccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1	587158669	JGNSLHHJHSCFEV-LJQANCHMSA-N	395.821	4.623	0	1	GJAF	
CC[C@@H](C)n1ncc(I)c1-c1nc2c(C)cc(C)cc2[nH]1	587179965	BGROWKQNQLZQJA-LLVKDONJSA-N	394.260	4.619	0	1	GJAF	
C[C@]1(c2c[nH]c3nccc-3c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587345688	JTKKKRKEDXRGTO-NFBKMPQASA-N	388.398	4.634	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3c(-c4ccccc4)nn(C)c3s1)O2	587414658	OCNSFEYBHRCNIO-SFHVURJKSA-N	389.480	4.899	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccc(OCCc4ccccc4)c1)[C@@H](C2)C3=O	587441037	IYPDMVMIZDSRBG-OFVILXPXSA-N	386.447	4.805	0	1	GJAF	
O=C1C[C@@]2(CCCN(Cc3ccccc3)CC2)Oc2c1ccc1c2CCCC1	587512973	HAYWEUGTRUMSDR-VWLOTQADSA-N	375.512	4.956	0	1	GJAF	
COc1cccc(CC[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1F	587725568	DYVDWWYAXDIWSK-GTNSWQLSSA-N	396.275	4.944	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)cc3cccnc23)N1	587737440	ZWGBHPYBLMJAOI-APBUJDDRSA-N	389.243	4.899	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3ncccc3c2)N1	587776944	FFXCANSNWMIJDI-ODXCJYRJSA-N	385.280	4.934	0	1	GJAF	
CCOC(=O)[C@@H]1CCC[C@H]([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)C1	587792262	BEMITNWTEBRIAY-SJBDTSRBSA-N	398.316	4.533	0	1	GJAF	
CCC[C@]1(c2ccc(O)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587831554	IASOEXGYGLSSEC-CWTRNNRKSA-N	378.285	4.872	0	1	GJAF	
COc1ccc(/C=C\Cc2nc3cccc(OC(F)(F)F)c3[nH]2)c(OC)c1	587929652	OKLXOAXBXVWLTH-HYXAFXHYSA-N	378.350	4.735	0	1	GJAF	
CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)COC1CC1)c1ccccc1CC2	653710177	CTOBBWAZIDXTKQ-UHFFFAOYSA-N	394.471	4.586	0	1	GJAF	
COc1ccc(Nc2ncnc3c2[C@H](c2ccccc2)c2c(n[nH]c2C)O3)cc1	1772582404	JMRSFCVRWLEMPG-GOSISDBHSA-N	385.427	4.546	0	1	GJAF	
Fc1ccc([C@H](Cn2cncn2)OCc2ccc(Cl)c(Cl)c2)c(F)c1	1857767798	VSSAHLRMVWZOBO-KRWDZBQOSA-N	384.213	4.821	0	1	GJAF	
CC(C)(C)CN1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1	1911573322	PVKHXONNAXQBEI-IBGZPJMESA-N	387.321	4.839	0	1	GJAF	
CC1=C2CC[C@H](C)[C@@H]2C[C@@H](C(C)(C)O)[C@@H](OC(=O)C=Cc2ccc(O)cc2)C1	2356756979	JCZVDNPFBZOZIG-RWXMBLCBSA-N	384.516	4.861	0	1	GJAF	
C[C@H]1[C@@H]2NC(=O)N(c3ccc(F)cc3)[C@@]1(C)Oc1ccc(Br)cc12	4148180	CFZRQPCKUJCZNL-BMIZZYGASA-N	391.240	4.604	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	6442886	DXOCDBGWDZAYRQ-AGAGICBJSA-N	390.564	4.686	0	1	GJAF	
c1ccc(N2C[C@H](CNCCc3c[nH]c4ccccc34)Oc3ccccc32)cc1	28571222	ASYOGWMUPAUVGI-NRFANRHFSA-N	383.495	4.899	0	1	GJAF	
CN(C)c1ncc(-c2ccc(C(F)(F)F)cc2)c(N[C@@H]2C[C@@H]3CC[C@H]2C3)n1	28824799	ZBNLMFAQTBUYQQ-HACGYAERSA-N	376.426	4.829	0	1	GJAF	
O=C(Nc1cccc(N2CCOCC2)c1)c1ccc(-c2ccc(Cl)cc2)o1	28972771	SQIWGOKGJIVYID-UHFFFAOYSA-N	382.847	4.689	0	1	GJAF	
CC(C)CN(C)C(=O)c1ccc2cc(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1	49803838	GMHOHSUOFMIZEG-UHFFFAOYSA-N	386.499	4.877	0	1	GJAF	
CC1=CC[C@@H](COc2ccccc2)O[C@]2(C1)C(=O)N(CC1CC1)c1ccccc12	66157333	UGEDTSADEDOHAA-OFVILXPXSA-N	389.495	4.843	0	1	GJAF	
Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(-c4noc(O)n4)cc23)cc1	72104645	WXGBPAQFWVVTHW-UHFFFAOYSA-N	388.471	4.623	0	1	GJAF	
CC(C)(O)c1ccc2c(c1)CC[C@H]1[C@@H]2CCCN1C(=O)c1ccc2c(c1)N=CC2	100620863	CDSRLOCYDNDFLB-GGAORHGYSA-N	388.511	4.507	0	1	GJAF	
Cc1nc(N[C@H](C)c2cccc(NC=O)c2)cc(-c2ccc3ncsc3c2)n1	142124125	VNNYQSRUINBLMN-CYBMUJFWSA-N	389.484	4.803	0	1	GJAF	
COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)cc1	167145415	MUYUCUMUFOGWMY-XMMPIXPASA-N	382.463	4.964	0	1	GJAF	
CSc1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1	587017874	QHPNYBSSJZHCNC-UHFFFAOYSA-N	395.509	4.770	0	1	GJAF	
Cc1ccc2c3c(cc(CC(=O)N4CCCCCC4)nc13)-c1ccccc1C2=O	587096337	HQXHHYXNCXOXGC-UHFFFAOYSA-N	384.479	4.700	0	1	GJAF	
NC(=O)c1ccc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c2c1	587141075	KOJWHKYBAMLVII-UHFFFAOYSA-N	395.434	4.899	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3cc(F)ccc3C2)[C@H]1c1ccc(F)cc1	587340657	YOTLADJCMCTGKB-LADGPHEKSA-N	392.401	4.957	0	1	GJAF	
C[C@]1(C(=O)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587357889	WKBZLXXBPADKGK-OFNKIYASSA-N	376.383	4.532	0	1	GJAF	
COc1ccc([C@]2(Cc3ccc(F)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587386243	XAURQLMOKUPULW-DEOSSOPVSA-N	391.442	4.828	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](Cc1ccncc1)(c1ccc(F)cc1)CC2=O	587469378	YXRQTMLZQXOFSW-DEOSSOPVSA-N	391.442	4.982	0	1	GJAF	
CCOC(=O)[C@@H]1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587520646	AEAMHTGMQNNOOO-KBMIEXCESA-N	390.479	4.867	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCC(F)F)cc1	587554108	HFMMYCGQEQNBKH-KNQAVFIVSA-N	398.361	4.739	0	1	GJAF	
CC(=O)Sc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587615613	YVNQROBLEWSUFA-UGKGYDQZSA-N	392.432	4.734	0	1	GJAF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(C)cc3)c([C@H](C(=O)O)n3cncn3)c2c1	587643412	UEBXYMGNSSZUFS-IVZQSRNASA-N	388.471	4.922	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2occc2Br)N1	587676513	FBHPQFSWSJXVQC-FUXBKTLASA-N	389.062	4.567	0	1	GJAF	
CC1=C(Br)[C@@]2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587678007	BZQGWHRQXZUAFC-VFZGTOFNSA-N	389.106	4.780	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Br)co2)N1	587688932	ZMRUWHXHGIRACQ-JKYUHCHBSA-N	389.062	4.567	0	1	GJAF	
CCCCO[C@@H]1C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1(C)C	587812978	SSQXKTWXDCBAQP-LLSQANQASA-N	384.333	4.933	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](C)Oc1ccc(C)cc1C	587870405	GZYJRKXYPYXTAD-INIZCTEOSA-N	382.435	4.812	0	1	GJAF	
COc1ccc(CCCc2nc3cc(Br)c(F)cc3[nH]2)c(OC)c1	587929120	QYWBODYNLSUPGQ-UHFFFAOYSA-N	393.256	4.657	0	1	GJAF	
CCc1cc(C)cnc1[C@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962644847	XLHPVAVFAUHIBT-JYFHCDHNSA-N	383.539	4.789	0	1	GJAF	
CN1Cc2c(C3=CC[C@H](C(=O)O)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21	1772641300	NOKLSKPEMITERD-ZDUSSCGKSA-N	377.419	4.587	0	1	GJAF	
Clc1ccc2nc3c(c(NCCCN4CCOCC4)c2c1)Cc1ccccc1-3	1857621438	USGQXLBQLKCDGO-UHFFFAOYSA-N	393.918	4.594	0	1	GJAF	
CCc1nnc(SCC(=O)Nc2ccccc2)c2cc3sc(C)cc3n12	1857633494	WUVSUFPDZPIIJR-UHFFFAOYSA-N	382.514	4.546	0	1	GJAF	
CCCCOc1c(-c2ccc(OC)c(OC)c2)oc2cc(OC)ccc2c1=O	1857648656	GBWRAUFSXGDCOO-UHFFFAOYSA-N	384.428	4.665	0	1	GJAF	
Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)N3CCCC[C@H]3C)sc2n1	2924617	UKLKLJSARQALQW-CQSZACIVSA-N	386.565	4.559	0	1	GJAF	
O=C(NC1CCN(Cc2cccc(Cl)c2)CC1)c1cccc2ccccc12	28821343	OSZCDLPLSILDJI-UHFFFAOYSA-N	378.903	4.888	0	1	GJAF	
O=C(Nc1nc(C(F)(F)F)co1)[C@@H]1c2ccccc2Oc2c(F)cccc21	40429183	LPLUZKBFQYNESD-CQSZACIVSA-N	378.281	4.709	0	1	GJAF	
Clc1ccc(N2CCn3c(COc4ccc(Cl)cc4Cl)nnc32)cc1	40862610	YGGRVFLODIJHMC-UHFFFAOYSA-N	395.677	4.969	0	1	GJAF	
Cc1cccc(Nc2nccc(NC[C@@H](O)c3cccc(C(F)(F)F)c3)n2)c1	45188983	OWIPQYZYDBVVJY-QGZVFWFLSA-N	388.393	4.693	0	1	GJAF	
COc1ccc(C2(O)CN(CCC=C(c3ccccc3)c3ccccc3)C2)cc1	49803255	IBQHFQDTLAOFRT-UHFFFAOYSA-N	385.507	4.720	0	1	GJAF	
O=C(Cc1nc(C2CCCCC2)c2ccsc2n1)NC1Cc2ccccc2C1	58603149	NJMINFKZPYIZGU-UHFFFAOYSA-N	391.540	4.565	0	1	GJAF	
C[C@@H]1C[C@H](c2ccc(C(F)(F)F)cc2)CCN1Cc1nc2ncccc2n1C	71317156	BOZVHERQYJVRDG-GDBMZVCRSA-N	388.437	4.755	0	1	GJAF	
CN(C)c1ccc(-c2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1	147262176	TXLVACVCDVVIAC-UHFFFAOYSA-N	381.435	4.933	0	1	GJAF	
COc1cc2oc(-c3cn4nc(Br)sc4n3)cc2cc1Cl	205914018	OBDXMNPHNNSQGU-UHFFFAOYSA-N	384.642	4.629	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN=C4C(C)=C(O)C=C[C@]4(C)[C@H]3CC[C@]12C	253699330	IFTXEYSAKHQNLU-ARMFASTASA-N	384.564	4.776	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(-c3nc(-c4ccc(C)cc4)sc3C)[nH]c2c1	587011615	AVJJRPJBKCRUBN-UHFFFAOYSA-N	397.525	4.764	0	1	GJAF	
Clc1cccnc1-c1nc(-c2nc3c(Br)ccnc3[nH]2)cs1	587017309	JBQDQNIQQPQNAD-UHFFFAOYSA-N	392.669	4.559	0	1	GJAF	
Fc1cc(F)c2[nH]c(-c3csc(=Nc4cccc5ncccc45)[nH]3)nc2c1	587017414	KXQSDAOGPTUGRI-UHFFFAOYSA-N	379.395	4.678	0	1	GJAF	
COc1cccc2nc(-c3cccc(N=c4[nH]c(-c5ccccn5)cs4)c3)[nH]c12	587022139	VWAFADOQSYJZGP-UHFFFAOYSA-N	399.479	4.923	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(COc3ccccc3C3SCCS3)nc12	587042369	STWUCBOWNHWJAK-UHFFFAOYSA-N	377.922	4.977	0	1	GJAF	
Cc1ccc2nc(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2n1	587072459	XMSSOPGNCWSPRQ-MRXNPFEDSA-N	386.883	4.728	0	1	GJAF	
COc1cc(N)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1OC	587103731	ISEKJWNDROAWDC-UHFFFAOYSA-N	382.419	4.713	0	1	GJAF	
CC(C)O[C@@H]1C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1(C)C	587354583	VGGYQZQEJZADIA-QTEQDKRBSA-N	384.447	4.853	0	1	GJAF	
COc1ccc([C@@]2(c3ccccc3OC)CC(=O)c3cc(C)cc(N)c3O2)cc1	587400682	SBPIHEDAECVNDI-XMMPIXPASA-N	389.451	4.503	0	1	GJAF	
COC(C)(Cc1ccccc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3)OC	587524549	SALPPKZOJRMDIH-XMMPIXPASA-N	394.511	4.998	0	1	GJAF	
COc1cccc(Cl)c1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542255	IBQGJIHSZBVPDN-DENIHFKCSA-N	396.826	4.931	0	1	GJAF	
C[C@@]1(c2ccc(N)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587545828	POZQKTOFPPMIKI-NQIIRXRSSA-N	381.815	4.505	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCc1cccc(Cl)c1C2	587553849	WHAOTYAFQUJDSK-REWPJTCUSA-N	392.838	4.935	0	1	GJAF	
COc1ccc2nc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc2c1	587587623	PCGNBGVWQFXRDG-URXFXBBRSA-N	399.402	4.652	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C(F)(F)F)ccn2)N1	587717137	WSKZHMHPSITJDT-AYVTZFPOSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(-c3ccccc3)nc2)N1	587772188	DUMARXABZQZCAT-HXPMCKFVSA-N	398.279	4.669	0	1	GJAF	
C[C@H](Oc1ccccc1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587795624	RSDASAOVXJSONL-NQCMUKECSA-N	378.285	4.805	0	1	GJAF	
CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC	587801577	LVPQWDZXJLECBO-JEOXALJRSA-N	394.284	4.619	0	1	GJAF	
COc1ccc(C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587808623	OAPFWRCUXKKXME-BLVKFPJESA-N	378.285	4.589	0	1	GJAF	
Cc1cc2c(cc1C)[C@]1(CCO2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587835811	QOROXEHCWLRPSX-RNODOKPDSA-N	390.296	4.765	0	1	GJAF	
CSC(=C[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21)SC	587846803	RXGWLXILFMTDIN-RFAUZJTJSA-N	376.360	4.905	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1ccc(O)cc1	587865233	XWPZBFGMPBPQMY-UHFFFAOYSA-N	390.361	4.556	0	1	GJAF	
CCC[C@H](C)[C@@]1(c2ncco2)NC2(CC2)Cc2ccc(Br)cc21	961612216	FIKUPUXIDHLZSG-ORAYPTAESA-N	375.310	4.795	0	1	GJAF	
CCCN1[C@H]2CCC[C@H]1CC1(C2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962715766	PHBCLDLXYRPCIE-GBESFXJTSA-N	388.596	4.812	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccnc2-c2ccc(C(=O)O)cc2)N1	962945938	HPUNMCVVZIVTQL-HXOBKFHXSA-N	397.478	4.942	0	1	GJAF	
COc1cccc([C@]2([C@H]3CC[C@@H](C(=O)O)CC3)NCCc3c2sc(C)c3C)c1	963010149	MDTCNXJJQKZVPF-MFEFFIJZSA-N	399.556	4.654	0	1	GJAF	
Cc1ccnc2c1CCN[C@]2(Cc1ccc(F)c(F)c1)c1ccc(Cl)cc1	963092728	WRPKXXWKSIVVER-JOCHJYFZSA-N	384.857	4.954	0	1	GJAF	
C[C@@]1(C(=O)c2cccc(C(F)(F)F)c2)c2ccc(F)cc2C[C@@H]2CCCN21	963112524	PWAALRHXUQDGAZ-PXNSSMCTSA-N	377.381	4.963	0	1	GJAF	
CC1(c2ccccc2)CCC2(CC1)N[C@@H](C(=O)O)Cc1c2cnc2ccccc12	963227055	FJDRUXFUIFVFJW-PBGLPUTKSA-N	386.495	4.561	0	1	GJAF	
CCOC(=O)c1cc2c([nH]c3ccc(OC)cc32)c(-c2ccc(N(C)C)cc2)n1	1857539082	XVTPWCHINLYKRF-UHFFFAOYSA-N	389.455	4.634	0	1	GJAF	
CC(=O)OCC=C(C)CCC=C(CCC=C(CO)CCC=C(C)C)C(=O)O	2356428447	MFBPVHQQRFWWCB-UHFFFAOYSA-N	378.509	4.732	0	1	GJAF	
CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(O)c1ccoc1	2356744072	AEVUURWLDCELOV-ONTLXTELSA-N	378.468	4.869	0	1	GJAF	
CC(C)c1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)NCCO)cc1	2482034	OVQVKBOERHBRHS-UHFFFAOYSA-N	384.863	4.508	0	1	GJAF	
O=C(O)Cn1cc(Cc2nc3cc(C(F)(F)F)ccc3s2)c2ccccc21	11536152	ILKTWJJFMCHYOZ-UHFFFAOYSA-N	390.386	4.945	0	1	GJAF	
O=C(N[C@@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)NC1)c1ccc(F)cc1	26397422	KKAXWZXIYUIQCI-PKTZIBPZSA-N	388.486	4.508	0	1	GJAF	
Cc1cc2c(cc1C)C[C@H](NCCC(c1ccccc1)c1ccccc1)[C@@H](O)C2	27715343	FOKMANLJZYINAE-SVBPBHIXSA-N	385.551	4.943	0	1	GJAF	
COc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1-c1c(Cl)cnn1C	35950993	YYMVSSUNYFFUMF-UHFFFAOYSA-N	392.793	4.671	0	1	GJAF	
O=c1[nH]nc(Cc2ccc(Cl)c(Oc3cccc(Br)c3)c2)s1	40878216	QNHJLCZOJMIVDT-UHFFFAOYSA-N	397.681	4.630	0	1	GJAF	
Cn1c(=O)oc2cc(-c3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)ccc21	58591384	WDIGEJBRJMLFMX-UHFFFAOYSA-N	393.752	4.656	0	1	GJAF	
O=C(c1ncc(-c2ccccn2)o1)[C@@H]1COc2cc(-c3ccccc3)ccc2C1	169336431	OVYARKANEPLOKI-IBGZPJMESA-N	382.419	4.838	0	1	GJAF	
COc1cc(/C=C\c2nc3cc(C(F)(F)F)ncc3[nH]2)ccc1Br	586975894	GSMBNGICVJTBTF-HYXAFXHYSA-N	398.182	4.918	0	1	GJAF	
Clc1ccc(CN2CCC[C@@H]2c2nc3ccc(Br)nc3[nH]2)cc1	587074374	ULDBPDOTYNWGLB-CQSZACIVSA-N	391.700	4.711	0	1	GJAF	
Fc1cncc(Cl)c1Cc1nc2cc(Cl)cc(Br)c2[nH]1	587176623	XUTZTUQEYIOBLU-UHFFFAOYSA-N	375.028	4.757	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3cccc(NC(=O)CC(C)(C)C)c3)[nH]c2c1	587241510	DVJWGIUZRAWFNO-UHFFFAOYSA-N	379.460	4.781	0	1	GJAF	
CCS(=O)(=O)Cc1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1	587367022	WMWWTBZVAUPQFI-UHFFFAOYSA-N	381.453	4.591	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C(F)(F)F)nc1C)CC2=O	587463675	CDNYHAZHFLDQJX-IBGZPJMESA-N	379.378	4.948	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(C)(C)Cc2oc(C(=O)O)c(C)c21	587476571	CVPKJLXCZCWJDZ-QHCPKHFHSA-N	398.455	4.777	0	1	GJAF	
Cc1ccccc1-n1nccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587578874	BPMXSRKOBWMUPV-QPPBQGQZSA-N	398.418	4.589	0	1	GJAF	
O=C(c1ccc2ccccc2c1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587603859	RWZLFWHWXKDVIC-OFVILXPXSA-N	396.398	4.759	0	1	GJAF	
O=C(c1ccc(OC(F)F)cc1)c1c(C(F)(F)F)[nH]c2c(C(=O)O)cccc12	587637498	ALZBEKFAGBPZOP-UHFFFAOYSA-N	399.271	4.717	0	1	GJAF	
COc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1F	587713978	DSYZKCLOFCQLAD-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccccn2)N1	587775343	ZHLWPOLTTLUSSC-SPLOXXLWSA-N	397.291	4.809	0	1	GJAF	
CCCCCOc1cc2nc(CCOCC3CC3)[nH]c2cc1Br	587784132	MBQNHOCOROLONG-UHFFFAOYSA-N	381.314	4.864	0	1	GJAF	
COc1ccc(CC[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587810179	SQHUUOVHHGNGPD-SJCJKPOMSA-N	378.285	4.805	0	1	GJAF	
COc1cccc2c1CCC[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587810509	SUAHJVYEMXAONY-MPBGBICISA-N	390.296	4.711	0	1	GJAF	
CCOCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587811942	XZYZITVKJXMBGT-HXPMCKFVSA-N	394.284	4.585	0	1	GJAF	
CC[C@@]1(C2CCC(OC)CC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587814500	ZWSSMOZEWPGSFP-QIBHSBDWSA-N	384.333	4.933	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCOc3ccccc32)N1	587832756	CNZVNCCFHHXDOQ-CWTRNNRKSA-N	376.269	4.539	0	1	GJAF	
CC(C)[C@]1(c2ccsc2N)N[C@@H](C)Cc2ccc(F)c(Br)c21	587844408	NSICGROXCGHSCZ-DYZYQPBXSA-N	383.330	4.666	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(F)c(F)cc1Cl	587870879	KMTUVCQHOYLUKN-UHFFFAOYSA-N	380.753	4.708	0	1	GJAF	
CC/C(=C/c1nc2cc(I)cnc2[nH]1)c1ccc(C)cc1	587967946	QCXXLAQJIBWNHV-WQLSENKSSA-N	389.240	4.822	0	1	GJAF	
CC/C(=C\c1nc2cc(I)cnc2[nH]1)c1ccc(C)cc1	587967947	QCXXLAQJIBWNHV-XYOKQWHBSA-N	389.240	4.822	0	1	GJAF	
CC1=C([C@@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)C(C)(C)CCC1	962635857	KOYPFVSEKJBFBY-DOTOQJQBSA-N	383.410	4.752	0	1	GJAF	
O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3C3(CC(C4CCCCC4)C3)N12	962668314	OVVNFVMPVJMCJW-WQMGSUCASA-N	378.516	4.519	0	1	GJAF	
COc1ccc(Nc2ncnc3c2[C@H](c2cccc(C)c2)c2c(n[nH]c2C)O3)cc1	1772644642	XLBIGXBNLRLBQS-LJQANCHMSA-N	399.454	4.855	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)Nc2cccc(F)c2)n(C[C@@H](O)c2ccccc2)n1	1772646184	QGKVMLQBBGNICO-GOSISDBHSA-N	396.466	4.697	0	1	GJAF	
O=C1[C@H](Cc2ccccc2)NCCCC[C@@H](c2ccco2)N1Cc1ccccc1	36382931	ZPTFTCLRDSMGPZ-GOTSBHOMSA-N	388.511	4.734	0	3	GJAF	
CC(C)=CCc1c2occc2c(O)c2c(=O)c(-c3ccc(O)cc3O)coc12	15203539	YDLJIUVPOKMFQM-UHFFFAOYSA-N	378.380	4.832	0	1	GJAF	biogenic
Cc1cc(C(=O)c2ccccc2)ccc1NC(=O)C[C@@H]1CCCN2CCCC[C@H]12	26829312	UYQFMKJXWOUBBI-NZQKXSOJSA-N	390.527	4.819	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](C[C@H]2c3ccc(F)cc3-c3cc(Cl)cc(Cl)c32)O1	27981299	YUWQCFRCQVGNKQ-WQGACYEGSA-N	381.230	4.701	0	1	GJAF	in-vitro
COc1cc2c(cc1OC)CN(CCCC1=CCCc3c(OC)cccc31)CC2	29059999	BKLBMMUVHQYDCN-UHFFFAOYSA-N	393.527	4.881	0	1	GJAF	
O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(c2ccccc2)CC1	34802321	PFUOHJZFGIXXQE-UHFFFAOYSA-N	397.522	4.624	0	1	GJAF	
CC[C@@H](COc1cccc(Cl)c1)OC(=O)N(Cc1ccccc1)C(C)=O	38231243	IWMMGPLUXWSOEA-SFHVURJKSA-N	375.852	4.683	0	1	GJAF	
O=C(C[C@H]1C(=O)N(c2ccccc2)C[C@H]1Cc1ccccc1)Nc1ccccc1	72138189	KSWBLSIDSYZISA-NFBKMPQASA-N	384.479	4.537	0	1	GJAF	
C[C@@H](Oc1cc(-c2cnn(C)c2)cnc1N)c1c(Cl)ccc(F)c1Cl	72183873	HFWGLLLEYWODRG-SECBINFHSA-N	381.238	4.650	0	1	GJAF	
O=C(O)c1ccc(CS/C(=N/Cc2ccccc2)NCc2ccccc2)cc1	82052432	KVBBQPNAUSGFSY-UHFFFAOYSA-N	390.508	4.964	0	1	GJAF	
CN1C(=O)[C@]2(CCCCCN3CCc4sccc4C3)CCCc3cccc1c32	96915953	BRMKLGVNYMFSHN-XMMPIXPASA-N	394.584	4.917	0	1	GJAF	
O=C(Nc1nc(-c2cccc(Cl)c2)cs1)C1(c2ccc3c(c2)OCO3)CC1	148010354	NQBYFIVWVUZKRL-UHFFFAOYSA-N	398.871	4.863	0	1	GJAF	
Cc1c(-c2ccc3c(c2)OCCO3)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586992315	VDXJSDXNUWBOJY-UHFFFAOYSA-N	395.414	4.898	0	1	GJAF	
CC(C)(C)OC(=O)NCc1nc(-c2nc3cccc(C(F)(F)F)c3[nH]2)cs1	587014665	WLYVAQWUKSAJFL-UHFFFAOYSA-N	398.410	4.730	0	1	GJAF	
FC(F)(F)C(F)(F)c1cc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2cn1	587083887	BAYLVODWEZKURM-UHFFFAOYSA-N	383.107	4.981	0	1	GJAF	
O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2cc(Cl)c(F)c(F)c2[nH]1	587109405	OQDGDNUANVKXOR-UHFFFAOYSA-N	376.668	4.879	0	1	GJAF	
FC(F)(F)c1ccc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c2c1	587119818	GRFBOCCKKVXOEZ-UHFFFAOYSA-N	388.315	4.724	0	1	GJAF	
Fc1ccc(/C=C/c2nc3cccc(I)c3[nH]2)c(F)c1	587150968	WHRBLRNQORAVNW-FNORWQNLSA-N	382.151	4.616	0	1	GJAF	
Cc1cccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c12	587231649	TZEXMEIKGRIWJP-UHFFFAOYSA-N	386.455	4.761	0	1	GJAF	
CCCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Br	587378663	WQLKZJFQROFCQC-GOSISDBHSA-N	390.277	4.835	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(-c3ccco3)oc3ccc(O)cc13)O2	587413568	RYJCHPOROPRMNX-LJQANCHMSA-N	375.380	4.996	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(CN3CCCC3)c1)CC2=O	587473626	ANNGPFCPVCXYGQ-QHCPKHFHSA-N	395.499	4.656	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC(C)([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587511932	AVBFHVVUJJKEBH-HXUWFJFHSA-N	399.531	4.936	0	1	GJAF	
Cc1ccc(-n2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)cc1	587579332	DJBZSEMZOASKSY-URXFXBBRSA-N	398.418	4.589	0	1	GJAF	
CCC1(CC)[C@H](OC)[C@H](C)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587599275	DQHHKPQSAWOEII-LJOUBSLFSA-N	382.456	4.564	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(-c2cccs2)on1	587613408	OREPVHNRFFKVOD-NQIIRXRSSA-N	391.404	4.812	0	1	GJAF	
C[C@H](N=O)[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587743856	YFZIXIRSLBGTEH-FTLABTOESA-N	377.257	4.521	0	1	GJAF	
COc1ccc(C=O)c(-c2nc3c(OCc4ccccc4)cccc3[nH]2)c1OC	587787242	SRHYQQSCXHSCRA-UHFFFAOYSA-N	388.423	4.639	0	1	GJAF	
COc1ccc2c(c1)C[C@]1(CC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587806675	IHPSPCMNNPGWHP-ODXCJYRJSA-N	390.296	4.515	0	1	GJAF	
CCC(=O)C[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587810673	DIYHUFQKVBAPBY-XCLFUZPHSA-N	390.296	4.735	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(C(C)(C)C)s2)N1	587853779	NVQCRKCFPYHFDM-RFAUZJTJSA-N	383.330	4.966	0	1	GJAF	
COc1cccc(-c2cc(O)cc(-c3nc4ccc(Br)nc4[nH]3)c2)c1	587933497	PPMSZAIOXOSGOT-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
Nc1nccn2c(-c3cccc(NC(=O)c4cc(Cl)cc(Cl)c4)c3)cnc12	653698631	OLYGTZFJKMAQGW-UHFFFAOYSA-N	398.253	4.538	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@H]([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)CC1	963111241	RQWYVSACTCILDE-LRQRDZAKSA-N	388.527	4.925	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(C)[C@H](C(C)=O)c1ccccc1C(=O)O	963244329	WBKSCMYADVWIJQ-OHOZJJFFSA-N	379.500	4.629	0	1	GJAF	
CC(C)(O)[C@H]1CC[C@H](Oc2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1	1772605858	BYISLERDLFBHEJ-JCNLHEQBSA-N	385.895	4.758	0	1	GJAF	
CCCc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccccc3)n2)cc1	1772624720	XQZCDMHOPAXVJP-UHFFFAOYSA-N	383.455	4.534	0	1	GJAF	
COc1ccc([C@H]2O[C@@H](CCc3ccccc3)CC3=C2C(=O)OC(C)(C)O3)cc1	72138643	OOHLAKRSBDGQSK-SIKLNZKXSA-N	394.467	4.722	0	3	GJAF	
COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)oc3ccccc23)cc1F	3814577	BZOBGQWGXDLWEF-UHFFFAOYSA-N	397.427	4.562	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccsc2)[C@H]1C(=O)NCc1ccccc1N	4080485	XCTLIDIDBOFEOE-VQTJNVASSA-N	385.533	4.661	0	1	GJAF	
CN(CCN(C)c1nc2ccc(F)cc2s1)c1nc2ccc(F)cc2s1	28903437	KXYHAAVOECRZHT-UHFFFAOYSA-N	390.484	4.757	0	1	GJAF	
CS(=O)(=O)c1ccc([C@H]2Sc3ccccc3C(=O)N2c2ccccc2)cc1	43023210	AQSYWWXIPBNUSM-OAQYLSRUSA-N	395.505	4.541	0	1	GJAF	
CC(C)(C)c1ccn(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1	43207730	JQQXRQMPNKINQO-WOJBJXKFSA-N	378.347	4.809	0	1	GJAF	
CC(=O)N[C@H](C)CCc1ccc(Oc2ccc(OCc3ccccc3)cn2)cc1	66258436	FTJMPQXZDSMHGV-GOSISDBHSA-N	390.483	4.910	0	1	GJAF	
O=c1c(Cl)c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccccc12	73138357	TWFAWXIRDXPGBL-UHFFFAOYSA-N	399.874	4.566	0	1	GJAF	
CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2c[n+]([O-])ccc12	82151631	PWKHEAJPOLKWNH-UHFFFAOYSA-N	392.462	4.950	0	1	GJAF	
CC[C@H](C)[C@H](Nc1nc(-c2ccccc2C)cs1)C(=O)NCC(F)(F)F	82195278	CWKJOUDXXKWLFU-NHYWBVRUSA-N	385.455	4.624	0	1	GJAF	
c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H]([C@@H]4CCOC4)N3)n2)cc1	84688195	VIQAUCPQTICPGJ-BSLALVQMSA-N	384.483	4.523	0	1	GJAF	
C/C(=C(\c1ccccc1)c1ccc(OCCN2CCNCC2)cc1)c1ccccc1	96915222	FHCKXXXJXYWFJW-QYQHSDTDSA-N	398.550	4.950	0	1	GJAF	
O=C(CSc1nnc(-c2ccncc2)s1)Nc1ccc(Cl)cc1Cl	473086054	AFZNBFSYIPCDIZ-UHFFFAOYSA-N	397.312	4.638	0	1	GJAF	
CC(=O)C(C(C)=O)c1ccccc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	586880933	DHZLVYFGQVQVRY-UHFFFAOYSA-N	378.325	4.649	0	1	GJAF	
COc1cccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c12	587025564	HMLXOKCCFLEXPN-JQHSSLGASA-N	395.528	4.708	0	1	GJAF	
CC(C)(C)OC(=O)N(Cc1nc2cccc(C(C)(C)C)c2[nH]1)C[C@@H]1CCCO1	587196970	DUWNMVFZMBKACV-HNNXBMFYSA-N	387.524	4.777	0	1	GJAF	
CC(C)[C@@]1(c2ccc(F)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341097	ZZLGCBQHVZKMCY-GGAORHGYSA-N	395.405	4.976	0	1	GJAF	
COC(=O)[C@@H](OC)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1	587363266	QRLDPILTUZTESD-NRFANRHFSA-N	377.396	4.517	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Br)c3cccnc13)O2	587371674	MHOBDMLGONUFQG-QGZVFWFLSA-N	383.245	4.594	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Br)c(Cl)c1F)[C@@H](C2)C3=O	587424434	ODXABXJDDFYSIZ-BTDLBPIBSA-N	397.627	4.739	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(NC(=O)C(F)(F)F)c1)CC2=O	587459104	COGXXJAOEUWOTI-KRWDZBQOSA-N	393.361	4.552	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H]2CC[C@H](C1)N2Cc1ccccc1	587488581	QCJCZQJSTVCSJN-HBNMSFMJSA-N	391.511	4.876	0	1	GJAF	
C[C@H](OC(=O)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3)c1ccccc1	587522942	MDSMLIAJBVRMCC-FYSMJZIKSA-N	378.468	4.984	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCOc1ccc(Cl)cc12	587552879	SXVRFIMEVMHLGI-KNQAVFIVSA-N	394.810	4.685	0	1	GJAF	
C[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(F)ccc2O1	587570731	PFRUQZCZZPEIFK-MCYRLUQKSA-N	392.382	4.559	0	1	GJAF	
Cc1nc2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2o1	587779191	QTQJAGCWKZTYGC-YYSFKGJASA-N	375.241	4.661	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ncc[nH]2)(C2CCCCC2)N1	587791624	MFVUVZQBTQFTAN-BUXKBTBVSA-N	392.316	4.669	0	1	GJAF	
CSC(=C[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21)SC	587846805	RXGWLXILFMTDIN-VFZGTOFNSA-N	376.360	4.905	0	1	GJAF	
Cc1ccc(-c2cc(O)n(-c3cc(F)c(Br)cc3F)c2O)cc1	587943428	AUHVBMZMHHJSFM-UHFFFAOYSA-N	380.188	4.905	0	1	GJAF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@H]2C[C@@H]1CCCCC12OCCO2	962694460	DLPKLCUYRNAHJB-FVJLSDCUSA-N	391.552	4.554	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@H](c1ccn(-c2ccc(C)cc2C)c1)NCC3	963072480	ZDMCGUWVDJKBFU-XMMPIXPASA-N	383.495	4.886	0	1	GJAF	
COc1ccc([C@@]2(c3ccc(SC)cc3)NCCc3c(C)ccnc32)cc1	963076898	TXAVOYYVSHIVFE-QHCPKHFHSA-N	376.525	4.558	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]12C[C@H]1CC[C@H]2CN1C(=O)OC(C)(C)C	963233554	URNGNZZOHYGIDF-ZLWLXJDCSA-N	384.564	4.958	0	1	GJAF	
C[C@@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(F)cc1Cl)c1ccccc1	1857581210	YSFOYDKIPZXDFY-PIGZYNQJSA-N	378.856	4.600	0	1	GJAF	
CCn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(C)cc3)n4C)ncnc21	1857750458	LKCRVCPOVYVDBM-UHFFFAOYSA-N	399.458	4.577	0	1	GJAF	
Cc1ccccc1CNC(=O)c1oc2ccc3c(c2c1C)[C@H](O)CC(C)(C)O3	6940662	SWDNUSJGLLSMPB-MRXNPFEDSA-N	379.456	4.574	0	1	GJAF	
CCOc1c(C)cc(Cl)cc1CNCCCNc1cc(O)c2ccccc2n1	13487784	MBDFTCKTXLUZRF-UHFFFAOYSA-N	399.922	4.893	0	1	GJAF	
CC(C)Oc1cccc2c(C[C@H](C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12	13488837	ULESUYXKBCQNSS-YWZLYKJASA-N	386.923	4.863	0	1	GJAF	
c1ccc(-c2cc(OCCCCCc3nnn[nH]3)nc(-c3ccccc3)c2)cc1	13729830	MIZPMMYJEGMAHP-UHFFFAOYSA-N	385.471	4.721	0	1	GJAF	
CC(C)N(Cc1cncnc1)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12	27985977	MXMPQXZKHQAUMO-UHFFFAOYSA-N	384.483	4.605	0	1	GJAF	
COc1ccccc1CNC[C@@H](O)c1cc(C(F)(F)F)ccc1C(F)(F)F	28524300	IBEGFTROVONOCA-OAHLLOKOSA-N	393.327	4.556	0	1	GJAF	
CCNc1ccc2c3c(cccc13)C(=O)N(c1cccc(Br)c1)C2=O	35951023	JXCXTELPXDPOGJ-UHFFFAOYSA-N	395.256	4.835	0	1	GJAF	
Cc1ccc(-c2cc(O)nn2-c2cc(-c3ccccc3)sc2C(=O)O)cc1	58650361	WDCSDZQCDYYXIC-UHFFFAOYSA-N	376.437	4.980	0	1	GJAF	
COc1ccc2c(-c3nsc(-c4c[nH]c5cc(OC)ccc45)n3)c[nH]c2c1	72126951	SKWIJLSYFHOUMF-UHFFFAOYSA-N	376.441	4.852	0	1	GJAF	
Clc1cccc(CSc2nnc(-c3cnccn3)n2-c2ccccc2)c1	95572065	QXWAWVGUDRLLTK-UHFFFAOYSA-N	379.876	4.670	0	1	GJAF	
O=C(C1CCCC1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C4=CCCCC4)cc3[C@H]21	95667289	MBOUMWGNLQBXQR-PMOQBDJRSA-N	380.532	4.510	0	1	GJAF	
O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@H](C3CCCCC3)CC1)CC2	100852745	PKXNDSOXWCRAIK-SZPZYZBQSA-N	395.591	4.554	0	1	GJAF	
Cc1cc(NC(=O)C2C(C)(C)C2(C)C)ccc1N1CC[C@@H](N2CCC[C@H]2C)C1	113336603	WXTBOKJYHOLEFC-IEBWSBKVSA-N	383.580	4.679	0	1	GJAF	
NCCCCNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1	169703745	LLHPYWGXJMMCLB-UHFFFAOYSA-N	399.901	4.699	0	1	GJAF	
O=C(CCc1ccccc1)c1c(O)cc(O)c(C/C=C/c2ccc(O)cc2)c1O	206798757	QNKCTBKZCHLQNV-QPJJXVBHSA-N	390.435	4.580	0	1	GJAF	
CC(=O)c1ccc(-c2cccc(-c3nc4nc(Br)c[nH]c-4n3)c2)cc1	586880349	MNLFXYVZQFMPPL-UHFFFAOYSA-N	393.244	4.604	0	1	GJAF	
Clc1cc(Cl)c2[nH]c(-c3nc(Cl)cnc3Br)nc2c1	587005513	KIIXLVNRVGHJIJ-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
Nc1ccc(-c2ccc3nc(C4(c5cccc(Cl)n5)CC4)[nH]c3c2)cc1N	587084852	VHBQIBJRKQIJGU-UHFFFAOYSA-N	375.863	4.523	0	1	GJAF	
CCOc1ccccc1[C@@](N)(c1nc2cc(Cl)c(F)cc2[nH]1)C(F)(F)F	587091864	GYZBLVGBUSJJPY-MRXNPFEDSA-N	387.764	4.519	0	1	GJAF	
COc1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc(O)c1OC	587107074	NOVUDWVBNNEGED-UHFFFAOYSA-N	383.403	4.836	0	1	GJAF	
C[C@H](c1ccc(N(C)C)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1	587195802	NMTWQCNDYMBZNG-SECBINFHSA-N	379.689	4.592	0	1	GJAF	
Cc1nc(CNC(=O)OC(C)(C)C)ccc1-c1cc2c3c(cccc3n1)CC2	587212141	FDSJCGHMTCICMY-UHFFFAOYSA-N	375.472	4.729	0	1	GJAF	
COc1cccc(-c2cc([C@@]3(F)CCOC3=O)nc3c2oc2ccccc23)c1	587360910	TWCFYFBFDMDDAK-QFIPXVFZSA-N	377.371	4.768	0	1	GJAF	
C[C@@]1(c2csc(C(=O)O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587377307	RJPZHYYCFFPVSF-NQIIRXRSSA-N	398.411	4.565	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1sc(-c3ccc(C)n3C)nc1C)O2	587411514	CTIYNVWLEDOQJC-NRFANRHFSA-N	381.501	4.537	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(-n3ccnc3C)cc1)CC2=O	587470787	LTTWWDOVQSUWLI-HSZRJFAPSA-N	376.456	4.719	0	1	GJAF	
O=C(O)CCCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587521627	ITFYQUOWCICRGF-NRFANRHFSA-N	380.440	4.516	0	1	GJAF	
O=C(Nc1c(F)cccc1F)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587658672	SELPAOKWKDFPNS-UHFFFAOYSA-N	395.340	4.561	0	1	GJAF	
CC(=O)[C@H](c1ccccc1)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587813207	NELKTEYECJMGIC-XSXHMXBXSA-N	390.296	4.710	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(c2)CCCO3)N1	587834249	KNAFJQGGSMPXHV-WLRWDXFRSA-N	376.269	4.537	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2csc(-c3ccco3)n2)N1	587856090	XWDAJOZOOYRZQR-JDNHERCYSA-N	393.281	4.928	0	1	GJAF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(C)CN1CCCCC1	961789752	VOSPSJODHCGIAP-XMMPIXPASA-N	399.579	4.539	0	1	GJAF	
COc1ccccc1-c1ccc(OC)c([C@@H](CC(=O)O)c2ncc(C)s2)c1	1772613650	DUEVBLZQMHDGQG-QGZVFWFLSA-N	383.469	4.742	0	1	GJAF	
O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)O[C@H](CCc1ccccc1)C2	72137942	JZOAYDGYVCARNX-VQIMIIECSA-N	398.915	4.749	0	3	GJAF	
O=C1O[C@@H](COC(=O)c2ccc(Cl)cc2)C=C1c1ccc(Cl)c(Cl)c1	6535415	OMIFRORVNBZBMG-CYBMUJFWSA-N	397.641	4.813	0	1	GJAF	
OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(C2Cc3ccccc3C2)CC1	26978342	VMQXRAQBUYWEOG-UHFFFAOYSA-N	395.852	4.810	0	1	GJAF	
COc1cc(/C=C2/c3ccccc3C(=O)c3ccsc32)cc(OC)c1OC	35080106	HAMJOHPNEQPOCY-YVLHZVERSA-N	378.449	4.907	0	1	GJAF	
O=c1nc(-c2c(F)cccc2Cl)sn1-c1ccc(OC(F)(F)F)cc1	103200231	ALITXRMOPBQMAP-UHFFFAOYSA-N	390.745	4.652	0	1	GJAF	
CC(C)(C)NC[C@@H](O)COc1ccc(-c2ncc(-c3ccc(Cl)cc3)[nH]2)cc1	169317556	JOZMDOLTGBOEPP-GOSISDBHSA-N	399.922	4.525	0	1	GJAF	
Cc1cnc(-c2ccccc2C(C)C)nc1NC[C@H]1CCN(c2cccnc2)C1	169341984	ODIHEANAILYKHV-LJQANCHMSA-N	387.531	4.909	0	1	GJAF	
Cc1noc2ccc(N3C(=O)c4nn(C)c(C)c4[C@H]3c3ccc(Cl)cc3)cc12	220399458	KKNOUVNOCNNTDD-HXUWFJFHSA-N	392.846	4.581	0	1	GJAF	
Fc1c(Br)cc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1F	586887471	UJQQHYJGZZNAAW-VOJFVSQTSA-N	375.216	4.975	0	1	GJAF	
COc1ccc(-c2nnc(-c3ccc4nc([C@@H]5C[C@@H](C)CCO5)[nH]c4c3)o2)cc1	586917188	NRMYUUHMXIWVGV-DJJJIMSYSA-N	390.443	4.776	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2ccc(Br)cc2[nH]1	586918681	ZRKHXMASRMVWCS-IFXJQAMLSA-N	385.261	4.542	0	1	GJAF	
Fc1cc2nc(COc3ccc(Cl)cc3Br)[nH]c2c(F)c1F	586976473	FTIIEFIHRWKNNB-UHFFFAOYSA-N	391.574	4.975	0	1	GJAF	
COc1cccc(Cc2cnc3ccc(O)c4c3c2-c2ccccc2C4=O)c1F	586987225	BUFDAIVACCDCDH-UHFFFAOYSA-N	385.394	4.890	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CC[C@@](O)(c1ccccc1)C3	586991225	LJNRUHHKYDQFNQ-SANMLTNESA-N	393.442	4.528	0	1	GJAF	
Cc1c(Br)cc2nc(C[C@H]3OCCc4ccsc43)[nH]c2c1C	587036737	LGPAPOQBIUDLHK-CQSZACIVSA-N	377.307	4.860	0	1	GJAF	
CCOC(=O)Cc1ccc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1	587077024	OWLWVDWPYHAHFF-HXUWFJFHSA-N	397.906	4.659	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cnc4[nH]cnc(Cl)c3-4)nc3cccc1c23	587103079	ATNVATNPIAGMQT-UHFFFAOYSA-N	382.810	4.990	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cc(Br)cc(F)c2[nH]1	587233506	RDEQXBQJCBKLKU-JQWIXIFHSA-N	398.276	4.625	0	1	GJAF	
NC(=O)Nc1cccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)c1	587241718	GVGNCCGFAMBAGL-UHFFFAOYSA-N	385.452	4.997	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(Br)c(Cl)c1)O2	587378639	WLVVPGMMMXGIMO-QGZVFWFLSA-N	380.669	4.874	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N(C)C)(c1ccc(C(F)(F)F)cc1)O2	587382575	QHNDUYPWIRVUKL-IBDYFIJFSA-N	390.405	4.532	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(Cl)cc(OC)c1OC(C)C)[C@@H](C2)C3=O	587417334	CBAKPGBKBAUVAS-XOBRGWDASA-N	388.847	4.633	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4cccc(F)c4)cc1)[C@@H](C2)C3=O	587428371	MSCBYRVBSXOAAA-RDPSFJRHSA-N	390.410	4.902	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1oc3nc(C)cc(C)c3c1N)CC2=O	587472770	MSWYRLIVMZHIII-JOCHJYFZSA-N	380.444	4.566	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C)cc1)(c1occc1N)CC2=O	587473634	YSGNHMHOVDLJQE-QHCPKHFHSA-N	377.440	4.737	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2ncc(Cl)cc12	587552329	QGRADWXIPFRPQT-FXAWDEMLSA-N	392.798	4.625	0	1	GJAF	
CC(C)CCn1cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587573997	ACQGETCHRVSSAE-OFNKIYASSA-N	377.440	4.943	0	1	GJAF	
COc1cccc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)nc12	587588036	RKMFBPYHECYAPW-GBXCKJPGSA-N	399.402	4.652	0	1	GJAF	
CC(C)(C)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1	587590209	YEKFXBONIBBUOQ-SIKLNZKXSA-N	375.424	4.788	0	1	GJAF	
COc1c(-c2ccc(F)c(F)c2)[nH]c2c1c(Br)cc1n[nH]cc12	587622194	CWDIZKQTPKUDBK-UHFFFAOYSA-N	378.176	4.761	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(F)c(F)cc2F)N1	587718694	NXWQYXUWUZJVMP-WNWIJWBNSA-N	388.202	4.803	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccccc1O	587857883	BSNABEJNPJFCEV-UHFFFAOYSA-N	377.227	4.650	0	1	GJAF	
C[C@@]1(c2cccc(S)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962953595	JHHNPISNIBGZKR-IBGZPJMESA-N	393.474	4.909	0	1	GJAF	
CC[C@H](C)n1cc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cn1	962960550	RXHRQVCTBGQEEQ-IFXJQAMLSA-N	393.453	4.614	0	1	GJAF	
O=C(c1ccccc1)n1ccc2c3c(=O)cc(-c4cccc(F)c4)[nH]c3ccc21	1857558183	POLRTFVYNDQEKR-UHFFFAOYSA-N	382.394	4.977	0	1	GJAF	
O=C(Nc1cc(F)ccc1F)[C@H](NC(=S)Nc1ccccc1)c1ccccc1	1857638755	JXJXWJPIBAGUES-LJQANCHMSA-N	397.450	4.631	0	1	GJAF	
CC=CC=CC=CC=CC=C[C@H](O)CC(=O)CC=C1CC=C(OC)[C@H](OC)C1	2356766295	VLQMECSYKKPDHY-XUZZJYLKSA-N	384.516	4.763	0	1	GJAF	
CCCn1ncnc1C1=C(C)Nc2ccnn2[C@@H]1c1ccc(Cl)c(Cl)c1	101668743	JCENSGXJCFQJMO-QGZVFWFLSA-N	389.290	4.638	0	1	GJAF	
Cc1ccc(C(=O)Nc2cccc(/C=C/C(=O)Nc3ccc(F)cc3N)c2)cc1	117581203	KXZLMIOOOOTSTG-KPKJPENVSA-N	389.430	4.621	0	1	GJAF	
COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCCC1CCCCC1	139501353	OXXMNTJNROKWOM-AQTBWJFISA-N	375.490	4.758	0	1	GJAF	
C[C@@H](N)Cc1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4sccc4c23)cc1	149779959	TVKGNMFBPYYMPH-SNVBAGLBSA-N	384.888	4.659	0	1	GJAF	
CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(Br)ccc2c1=O	150222861	YABZBQNCINWTDV-UHFFFAOYSA-N	385.305	4.546	0	1	GJAF	
O=C(O)Cc1ccc(Nc2nc(-c3ccc(Cl)s3)nc(C3CC3)n2)cc1	219547331	QXVKNAPSFPPHOO-UHFFFAOYSA-N	386.864	4.502	0	1	GJAF	
CN1C/C(=C\c2cccc(Cl)c2)C2=NN(C)[C@H](c3cccc(Cl)c3)[C@H]2C1	299848830	MICKIUNHKIJNBI-CJZOOVMASA-N	386.326	4.981	0	1	GJAF	
Cc1cccc2nc(-c3ccc(NC(=O)N=c4cc(C(C)(C)C)o[nH]4)cc3)cn12	473102926	LSTHNRFUGZDMAM-UHFFFAOYSA-N	389.459	4.661	0	1	GJAF	
CCc1ccc(-c2nc3cc(Br)cnc3[nH]2)cc1Br	586976182	DVTFLFIOZZKRHR-UHFFFAOYSA-N	381.071	4.712	0	1	GJAF	
C[C@H](O)c1ncc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)s1	587022292	PMEPLQPNIZVWPW-YFKPBYRVSA-N	392.200	4.521	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c([C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)nc2c1	587197731	LPPJGOMGGOEHOO-OAHLLOKOSA-N	395.887	4.567	0	1	GJAF	
CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cc(Cl)c(Cl)nc2[nH]1	587201438	MTUOZBGIDWEWMT-UHFFFAOYSA-N	387.311	4.846	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CC[C@H](O)c3ccccc32)[C@@H]1c1ccc(F)cc1	587352213	KKIPGXIBESAQDZ-FJIJXJHWSA-N	390.410	4.613	0	1	GJAF	
C[C@@]1(c2ccc3c(c2)CCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587357780	OPGOIIVXGUMHIL-VWNXMTODSA-N	390.410	4.741	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2cccc(Cl)c21	587380437	USWDISZWQAUIJJ-QHCPKHFHSA-N	389.838	4.684	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(O)cc2ccccc12	587611859	UKHIMJHVUDATRO-ZJSXRUAMSA-N	384.387	4.954	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cnn(C3CCCC3)c2)N1	587763497	JOUALUHRCHMJNL-BUXKBTBVSA-N	392.316	4.698	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2cc[nH]c2)N1	587794897	WGCATOZRSJZEHU-RNODOKPDSA-N	385.280	4.742	0	1	GJAF	
CCOc1ccc(C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587799119	AGXMFZQUZTYYNU-RBZFPXEDSA-N	392.312	4.979	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(C(=O)O)cc1	587865854	LZISYXAEHNYELS-UHFFFAOYSA-N	376.334	4.655	0	1	GJAF	
COc1ccc(C[C@@H](C)c2nc3cc(F)cc(Br)c3[nH]2)cc1OC	587925742	HKPZVFRKZCVGKU-SNVBAGLBSA-N	393.256	4.828	0	1	GJAF	
COc1cc(C=O)ccc1-c1cc2c(NCc3ccccc3)ncnc2s1	653698604	HZJBPOLPUNPWEP-UHFFFAOYSA-N	375.453	4.792	0	1	GJAF	
CC(=O)Nc1cc(Nc2cccc(NC(=O)c3cccc(C4CC4)c3)c2)ccn1	653853349	SXKIBVXCNLXFDA-UHFFFAOYSA-N	386.455	4.913	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@]1(c1ncco1)c1ccccc1F	962378506	YMHFABPXRNRTDF-QFIPXVFZSA-N	393.487	4.564	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)[C@@H](C)N1CCCc2cc(C)ccc21	963579872	JQBVZKYLFJOUCV-YYULODDRSA-N	394.559	4.603	0	1	GJAF	
CCCCOc1ccc([C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1OC	963606494	HVVIHRLZLJUPHQ-WNSKOXEYSA-N	385.504	4.515	0	1	GJAF	
O=C(Nc1nc2cc(-c3ccc(F)c(F)c3)ccc2s1)N1CC[C@H](F)C1	1772623650	NFYBSNJXECJRCW-LBPRGKRZSA-N	377.391	4.817	0	1	GJAF	
Cc1cc(O)c(O)c(=O)cc1C(=O)c1cccc(-c2ccc3ccccc3c2)c1	1857555480	HHZFQHDAUSABHW-UHFFFAOYSA-N	382.415	4.818	0	1	GJAF	
N=C1Nc2cc(OCCCN3CCCC3)c(OCC3CC3)cc2C12CCCC2	1857570638	LBOYBJFHDJIIDQ-UHFFFAOYSA-N	383.536	4.555	0	1	GJAF	
CCN=c1[nH]c(C)c(C=CC(C)(C)c2ccc(C(F)(F)F)cc2)c(=NCC)[nH]1	1857624480	GALJJIOKQTWZKF-UHFFFAOYSA-N	392.469	4.502	0	1	GJAF	
C[C@H]1CN(c2snc3ccc(-c4ccc(C(F)(F)F)cc4)nc23)C[C@@H](C)O1	1911585123	KONJYHGTHFHAJZ-TXEJJXNPSA-N	393.434	4.991	0	1	GJAF	
CC(=O)CCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C	2356587931	CIVQIQHOLGELHX-DXHZJSNDSA-N	384.516	4.919	0	1	GJAF	
COc1cc(OC)cc(O[C@]2(C)CCN(Cc3ccc(OC(C)C)cc3)C2)c1	61903109	UVDJZSXRQGAZSL-HSZRJFAPSA-N	385.504	4.534	0	3	GJAF	
COc1ccccc1NC(=O)c1sc2ncnc(N3CCCC[C@H]3C)c2c1C	2924145	TUBXFVZQMPXKBV-CYBMUJFWSA-N	396.516	4.639	0	1	GJAF	
CCN(CC)CCC[C@H](C)NCc1ccc(OCc2ccccc2)c(OC)c1	4379059	FEIYAPKFLZXCAY-FQEVSTJZSA-N	384.564	4.874	0	1	GJAF	
OC[C@H]1O[C@@H](c2ccc3c(c2)OCO3)C=C[C@@H]1Oc1ccc(C2CCCC2)cc1	7992151	KNTJBFBRXBXFAK-JCTONOIOSA-N	394.467	4.509	0	1	GJAF	
CCCCC[C@H](OC(C)=O)C1=C[C@@H]2c3c(ccc(O)c3C=O)C[C@@H]2C(C)(C)O1	13373575	GBTNSHISCVHNAH-QRFRQXIXSA-N	386.488	4.665	0	1	GJAF	biogenic
Cc1ccccc1CN(Cc1ccccc1)c1cccc(NS(C)(=O)=O)c1C	26291882	AHANXDAYKXJBKN-UHFFFAOYSA-N	394.540	4.882	0	1	GJAF	
CC(C)NC(=N)c1ccc(-c2cc(-c3ccc(C(=N)NC(C)C)cc3)on2)cc1	28644203	LILQPPBMXYLDFL-UHFFFAOYSA-N	389.503	4.655	0	1	GJAF	
CN(CCCCOCC(=O)O)c1ccc(-c2ccccc2)c(-c2ccccc2)n1	28825568	PHZQASXWAMHTJF-UHFFFAOYSA-N	390.483	4.733	0	1	GJAF	
FC(F)(F)c1cccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)c1	33891532	BGAQQIDBIMBGGU-UHFFFAOYSA-N	383.377	4.564	0	1	GJAF	
COC(=O)c1ccc(N2C(=O)c3ccccc3N[C@H]2[C@H](C)c2ccccc2)cc1	40897747	XXBZVNPPIUPMNT-OPAMFIHVSA-N	386.451	4.675	0	1	GJAF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(OC[C@@H]3CCCCO3)c2)[nH]1	40936717	PRQRLZYXQRTKCN-KRWDZBQOSA-N	399.491	4.948	0	1	GJAF	
O=C(CCCCN1CCCCC1)Nc1cc(-c2ccc(C(F)(F)F)cc2)[nH]n1	84740615	AEZVYNVHNCDBQX-UHFFFAOYSA-N	394.441	4.690	0	1	GJAF	
CCC/C=C1/OC(=O)C2=C[C@@H]3CC[C@]21[C@@]1(OC(=O)C2=C1CCC=C2)[C@@H]3CCC	100772635	DZMFTLLDUYBHLI-WSJDNGIGSA-N	380.484	4.922	0	1	GJAF	endogenous,in-man
COC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@@H]1c1ccc(O)c(OC)c1	103238217	UPYVPZALQFQDRH-OAQYLSRUSA-N	376.408	4.525	0	1	GJAF	
C[C@H](c1ccccc1)[C@H](O)/C=C/[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O	169291209	VGRCPALIWBYEPM-FZJKCKQLSA-N	384.516	4.702	0	1	GJAF	
Cc1cccc(C(=O)N(C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1	299829789	MKSLZCSURLIKGJ-UHFFFAOYSA-N	391.311	4.584	0	1	GJAF	
O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3cc(C(F)(F)F)c(Br)cc3[nH]1)C2	586883809	DRDACDATSQEBEZ-LPEHRKFASA-N	399.210	4.983	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1	586915271	CAOHSFRPQGZSLS-BFUOFWGJSA-N	390.361	4.678	0	1	GJAF	
CC(C)(C)OC(=O)NCc1nc(-c2nc3cc4ccccc4cc3[nH]2)cs1	587014642	VSPBROSYUSIKQS-UHFFFAOYSA-N	380.473	4.864	0	1	GJAF	
COC(=O)c1cc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2cn1	587063631	XTNLWJVPODANDB-UHFFFAOYSA-N	377.831	4.656	0	1	GJAF	
COc1ccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2n1	587159820	VALCPLOMOOHXMK-GOSISDBHSA-N	383.810	4.927	0	1	GJAF	
C[C@]1(c2coc(C3CC3)n2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340034	RPTFBPWPONRIIT-DENIHFKCSA-N	379.387	4.671	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(Oc3ncccn3)c1)CC2=O	587492054	WHGXGTDSANENPS-FQEVSTJZSA-N	376.412	4.634	0	1	GJAF	
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587517467	NVYUGBGIYAJVCS-IQMFZBJNSA-N	385.504	4.546	0	1	GJAF	
COc1nc(N2CCCCC2)sc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587536557	WMOFDDQOSRJCHC-GOSISDBHSA-N	398.528	4.727	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Cl)cc2N)N1	587696047	KMXDEWKFINHZRV-XYZCENFISA-N	383.692	4.622	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)c2ccc(F)cc2)N1	587730162	IWMSOQRZYZQRJT-WYRIXSBYSA-N	394.259	4.750	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(N(C)C)CC(C)(C)C2)N1	587755373	NXMPBHPHGOKOHD-BUXKBTBVSA-N	381.333	4.583	0	1	GJAF	
COc1cc(C)c(CC[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cn1	587768526	DFZFCAWCDUGMJQ-WBMJQRKESA-N	393.300	4.508	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCOc1ccccc1	587862832	XYUSPTBREPRVIN-UHFFFAOYSA-N	390.361	4.687	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1Cc1ccc(F)cc1Cl	587868311	KDCPXDRGKRHCLG-UHFFFAOYSA-N	385.748	4.813	0	1	GJAF	
CCOc1cc(OCC)cc([C@@]2(C)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1	962625629	JOWOVKOAHCYDKC-GYCJOSAFSA-N	399.531	4.641	0	1	GJAF	
c1ccc(N2CCN3[C@@H](Cc4ccccc4[C@@H]3c3nc4cccnc4s3)C2)cc1	962638002	POUZHMVJSTUYKV-SIKLNZKXSA-N	398.535	4.528	0	1	GJAF	
CCC(=O)Oc1ccc([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1	962695000	CPZBYIYRAUDCCQ-OPAMFIHVSA-N	385.504	4.594	0	1	GJAF	
CC(C)Nc1nc(Nc2ccccc2)nc(Nc2ccc(Br)cc2)n1	1772613915	JHHQBCYOQRPGLN-UHFFFAOYSA-N	399.296	4.942	0	1	GJAF	
C[C@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(C(F)(F)F)cc1)c1ccccc1	1857558404	XTINARULCYTRIK-YVEFUNNKSA-N	394.418	4.827	0	1	GJAF	
CC(=CCOc1cc(O)c(C(=O)c2ccccc2)c(O)c1)CCCC(C)(C)O	2356390199	SZWIKNYZJWNAEK-UHFFFAOYSA-N	384.472	4.595	0	1	GJAF	
CCCCNC(=O)[C@@]1(C)CCN1C(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C	61896461	GAFMESXEJMSWLM-XMMPIXPASA-N	384.564	4.557	0	3	GJAF	
COc1cccc(-c2cnc3c(NC(C)=O)cc(-c4ccccc4OC)cn23)c1	61927209	RHDLJRAERQRXLF-UHFFFAOYSA-N	387.439	4.644	0	3	GJAF	
CCCCN(CCOC)c1nc(C)nc(N(CC)c2c(C)cc(C)cc2C)n1	13794552	BLXZOTIEPSLXTK-UHFFFAOYSA-N	385.556	4.516	0	1	GJAF	
CCN1C(=O)[C@]2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32	13817883	ACCXXSBGCCOECP-XMMPIXPASA-N	394.584	4.917	0	1	GJAF	
CCC(=O)c1ccc2c(c1)[C@](O)(CC1CCN(C)CC1)c1ccccc1S2	27730935	KOMFZYANVQHUTD-QHCPKHFHSA-N	381.541	4.712	0	1	GJAF	
CCCCNc1nn2c(COc3ccc(-c4ccccc4)cc3)nnc2s1	45497906	WBAUHRFWEKPOFP-UHFFFAOYSA-N	379.489	4.644	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@H](c1c[nH]c2ccc(F)cc12)N(O)Cc1ccccc1	71334951	KDEASGVRUSLTNW-HXUWFJFHSA-N	399.466	4.764	0	1	GJAF	
CN(Cc1ccccc1)c1nc(-c2ccccn2)ncc1Cc1ccccc1F	116190466	NYJCBQAOLQXNGV-UHFFFAOYSA-N	384.458	4.905	0	1	GJAF	
Cc1c(-c2cn(C(C)C)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O	117014893	IJTCACUKYBFEGJ-UHFFFAOYSA-N	392.430	4.736	0	1	GJAF	
Nc1nnc(-c2ccc3[nH]cc(-c4cncc(-c5ccc(Cl)cc5)n4)c3c2)o1	145441138	LVAZMNBKXWCIMF-UHFFFAOYSA-N	388.818	4.578	0	1	GJAF	
CN1CCN(C(=O)[C@H](Cc2ccccc2)c2ccccc2)C[C@@H]1c1ccccc1	169290932	VOJGKZZBNQKTQM-JWQCQUIFSA-N	384.523	4.528	0	1	GJAF	
O=C(N[C@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]12)c1ccc(Cl)cc1Cl	169349591	IPDDIRKMHXLCKE-QSFXBCCZSA-N	389.326	4.634	0	1	GJAF	
C[C@]12CC[C@H](O)[C@@](C)(C(=O)O)[C@]1(C)CCc1cc3[nH]c4ccccc4c3cc1O2	238770416	YNTOPUMYVJPJLZ-IGABQKFOSA-N	393.483	4.657	0	1	GJAF	
COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CC2CCCC2)CC1	299864683	RVKSBAURRKECBI-UHFFFAOYSA-N	378.944	4.796	0	1	GJAF	
CN1CCN(c2nc3cc(Nc4ccnc5cc(Cl)ccc45)ccc3o2)CC1	474607077	IYSAKLOMFVZAQI-UHFFFAOYSA-N	393.878	4.525	0	1	GJAF	
Clc1ccc(Br)cc1-c1nc2cc(Br)ncc2[nH]1	586979757	AAUUSCVZDIZGED-UHFFFAOYSA-N	387.462	4.803	0	1	GJAF	
COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cc3c(cc2[nH]1)OCCCO3	587044941	XOQXSODYDGHFJE-UHFFFAOYSA-N	395.242	4.715	0	1	GJAF	
C[C@@H](c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)n1cc(Cl)cn1	587078888	COJRAOGPLQPMFG-LURJTMIESA-N	393.594	4.803	0	1	GJAF	
COc1cc(-c2nc3ccc(Cl)nc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1	587144475	ZSGLQAGXISTVGP-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(Br)cc2[nH]1)C(C)(C)C	587206258	VZIXNFSVSSJOBQ-AWEZNQCLSA-N	396.329	4.807	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3ccc(C(C)(C)C)nc3[nH]2)c1	587242545	VFCIOGGOFBPWDT-UHFFFAOYSA-N	382.464	4.975	0	1	GJAF	
COc1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1F	587332037	KWLLMSAXXDKGHA-OFNKIYASSA-N	396.389	4.953	0	1	GJAF	
CC(C)[C@@]1(Cc2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587334875	FXXJSKAPEVPIOW-LADGPHEKSA-N	391.442	4.923	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccco2)(C(F)(F)F)N1	587709009	HFJWOIMSCGBISM-RMLUDKJBSA-N	378.163	4.521	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CCc2nc3ccccc3o2)N1	587778371	MOERCPUAXMFKIS-BDJLRTHQSA-N	389.268	4.938	0	1	GJAF	
COc1ccc2c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c[nH]c2c1	587801475	GWFISTAWODWEHD-APBUJDDRSA-N	389.268	4.702	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(C)(C)C)(C2CC2)N1	587814723	ILPUGMVHGGNROU-WLRWDXFRSA-N	382.317	4.733	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cccc(C(F)(F)F)n1	587860704	DMFLLHMNVMBWKY-UHFFFAOYSA-N	387.283	4.981	0	1	GJAF	
O=C(COc1cccc(Cl)c1Cl)n1nc2cc1Oc1ccc(F)cc1-2	587874043	OYOZUAPCRWOLAT-UHFFFAOYSA-N	379.174	4.821	0	1	GJAF	
COc1cc2c(cc1OC)[C@H]([C@@H](C)CC(C)C)N(C(=O)c1ccccc1N)CC2	963153740	BZKPMAWYZAZCFM-HJPURHCSSA-N	396.531	4.708	0	1	GJAF	
Cc1cc(Nc2nc(C(=O)NCCCOC(C)C)cs2)cc(C)c1Cl	1857551093	YQJSAAXZAZYOTP-UHFFFAOYSA-N	381.929	4.702	0	1	GJAF	
Cn1c(=NCC2CC2)[nH]c2cnc(Nc3cccc(Oc4ccccc4)c3)cc21	1857586255	SVNLGLJKXWGCOE-UHFFFAOYSA-N	385.471	4.748	0	1	GJAF	
CN(C)C(=O)c1ccc(-c2cc[nH]c3nnc(-c4ccc(Cl)cc4)c2-3)cc1	1857595875	JTUNDPGYBIRPIG-UHFFFAOYSA-N	376.847	4.599	0	1	GJAF	
CCN=c1cc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2OC)cc[nH]1	1857656559	RLDPIASSQNFRRO-UHFFFAOYSA-N	396.878	4.908	0	1	GJAF	
COc1ccc([C@@H]2O[C@H](c3cc(O)c(OC)c(OC)c3)[C@H](C)[C@H]2C)cc1OC	2356563237	TYFWPLAMFOEDQF-JRWOZQDASA-N	388.460	4.511	0	1	GJAF	
O=C(O)C[C@H](Sc1cccc(NC(=O)Cc2ccccc2)c1)c1cccnc1	13589295	OSROJZOPEAJDSV-FQEVSTJZSA-N	392.480	4.571	0	1	GJAF	
O=C1Nc2c(Cl)ccc(OCc3ccc(C(=O)O)o3)c2C2(CCCCC2)N1	28379529	VLZBPFMKLZZNRU-UHFFFAOYSA-N	390.823	4.505	0	1	GJAF	
Brc1cnn2c(NCc3cccnc3)cc(C3CCCCC3)nc12	28958946	IWWXGZZNTKDQFP-UHFFFAOYSA-N	386.297	4.547	0	1	GJAF	
CCNC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(CC1CCC1)CC3	36221696	CDJRHRPFKCSONV-KIFXHHALSA-N	382.548	4.653	0	1	GJAF	in-vivo
CC(C)C[C@@H]1C[C@@]2(C[C@H]3CC[C@H]3C2(C)C)Oc2c(C=O)c(O)c(C=O)c(O)c21	38625142	HJUFKGISWDHSRD-ZHUGDCOOSA-N	386.488	4.830	0	1	GJAF	
CCOC(C(=O)OCCN(C(C)C)C(C)C)(c1ccccc1)c1ccccc1	45189224	BMUJNAWPOXDRPK-UHFFFAOYSA-N	383.532	4.629	0	1	GJAF	
Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccccc1	59366171	SEKWHHWTEWWNPT-UHFFFAOYSA-N	386.480	4.665	0	1	GJAF	
O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(Oc2ccc3nccn3n2)c1	95561498	ZNCKHZJGGNFHHC-UHFFFAOYSA-N	398.344	4.793	0	1	GJAF	
O=C(c1ccccc1)c1[nH]c2ncnc(O)c2c1-c1c(Cl)cccc1Cl	96921740	YOTGYUXJWRXDAV-UHFFFAOYSA-N	384.222	4.868	0	1	GJAF	
CCOP(=O)(OCC)[C@H](NC(=O)c1cccc(F)c1)c1ccccc1F	103222757	UTHYAYDXJZBOMA-SFHVURJKSA-N	383.331	4.660	0	1	GJAF	
Nn1c(Sc2ccc(C(Cl)(Cl)Cl)cc2)nnc1-c1ccccc1	103274235	JVTJBWGWUSBRSR-UHFFFAOYSA-N	385.707	4.637	0	1	GJAF	
COP(=O)(OC)[C@H](OC(=O)COc1cc(C)ccc1Cl)c1ccccc1	103292614	XJQMQNIADWMNND-SFHVURJKSA-N	398.779	4.755	0	1	GJAF	
CN1C(=O)CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C5=NC(C)(C)CO5)CC[C@@H]4[C@@H]3CC[C@@H]12	169324037	KYTWLZPAXXXAGY-UFEZNFEFSA-N	386.580	4.673	0	1	GJAF	
CC(C)(C)[C@](C)(O)CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1	169332281	DPXLPSMFRLPIAE-CEYBMKEASA-N	385.592	4.884	0	1	GJAF	
CCOC(=O)c1c(CSc2ccc(F)cc2F)n(C)c2ccc(O)cc12	169345880	IMBFQSVRAQORJX-UHFFFAOYSA-N	377.412	4.631	0	1	GJAF	
COc1ccc(-c2cnc3snc(NC(=O)[C@H]4CC=CCC4)c3c2)cc1OC	299822257	PFMPYKBTCQRDLS-ZDUSSCGKSA-N	395.484	4.670	0	1	GJAF	
Clc1ccc2c(NCCNc3nccc(Nc4ccccc4)n3)ccnc2c1	299826389	FXMIXSVVAYXHAI-UHFFFAOYSA-N	390.878	4.946	0	1	GJAF	
CCO[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2F)cc1	473107092	HIPATDJOXWETKE-KRWDZBQOSA-N	386.341	4.976	0	1	GJAF	
O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1	473124823	XFUBYPOXEIGKQC-UHFFFAOYSA-N	386.539	4.914	0	1	GJAF	
Cc1cc(-c2nc3cc4c(cc3[nH]2)CCC(=O)N4)ccc1-c1ccc(C(=O)O)cc1	586879608	LGDTXBRKHGLJFT-UHFFFAOYSA-N	397.434	4.788	0	1	GJAF	
COc1cc2nc(-c3noc(C)c3COc3ccc(Cl)cc3)[nH]c2cc1OC	587075304	GDFHTVVSKBJXGY-UHFFFAOYSA-N	399.834	4.776	0	1	GJAF	
Cc1c(Br)ccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12	587077302	VHNBUTZNUSFHIK-HNNXBMFYSA-N	390.668	4.904	0	1	GJAF	
CN1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21	587344988	OIEHHSICZQUTDA-VWNXMTODSA-N	389.426	4.626	0	1	GJAF	
C[C@@]1(c2cc[nH]c3nccc2-3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350321	WZYYPCFFISEBTK-OFNKIYASSA-N	388.398	4.634	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CCCOc4c1ccc(Cl)c4Cl)[C@@H](C2)C3=O	587420205	HMMYVJSQEDCPCR-RNODOKPDSA-N	391.250	4.818	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(Cl)ccc(Br)c1F)[C@@H](C2)C3=O	587426150	LTZWCEIEMYRCGI-HUTHGQBESA-N	397.627	4.739	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-n4cnc5ccccc54)cc1)[C@@H](C2)C3=O	587430345	DNNMEJOUEDRZMY-MHECFPHRSA-N	382.419	4.523	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@H]1N[C@H]1c1ccccc1)CC2=O	587487430	VUCYJXWFMMSHBZ-AYRHNUGRSA-N	399.490	4.919	0	1	GJAF	
C[C@]1(c2ncc(Br)s2)CC(=O)c2ccc3c(c2O1)CCCC3	587536372	VLLOYPPEBOAKNM-QGZVFWFLSA-N	378.291	4.665	0	1	GJAF	
C[C@@]1(c2c(F)ccc(F)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587556917	KZRAPZRQNKXHIO-UWJYYQICSA-N	386.325	4.687	0	1	GJAF	
Cc1cccc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1	587577695	OLSUIOKJVWGWCE-QPPBQGQZSA-N	398.418	4.589	0	1	GJAF	
COc1cccc2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[nH]c12	587590575	SRBOUWFHQUDFIS-AUSIDOKSSA-N	387.391	4.585	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)ccnc2Cl)N1	587701359	BDRHODOPVLLRJM-WJWGPLDTSA-N	390.083	4.914	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C(=O)C3CC3)c2)N1	587814030	FOAVOFFLFXACMD-WYRIXSBYSA-N	388.280	4.805	0	1	GJAF	
CCOc1cccc(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)c1	587861948	DYZYHMVHCPHYOY-UHFFFAOYSA-N	390.361	4.665	0	1	GJAF	
O=C(c1ccc(F)c(Br)c1)n1nc2cc1Oc1ccc(F)cc1-2	587873526	CRTNKGBBTCXCOR-UHFFFAOYSA-N	377.144	4.385	0	1	GJAF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(C)CN1CCCCC1	961789751	VOSPSJODHCGIAP-DEOSSOPVSA-N	399.579	4.539	0	1	GJAF	
Fc1ccccc1OC[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21	962950964	FHGBGLMEGJKDBL-SFHVURJKSA-N	395.396	4.616	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1cccc(F)c1)c1ccccc1F	963611175	QGPOJGZPPVSDAE-OWJWWREXSA-N	395.449	4.808	0	1	GJAF	
COc1ccc(C[C@H]2C(=O)C[C@@H]3CCN(CCC(C)C)[C@@H]4CCC[C@H]2[C@@H]34)cc1	1772585475	NOXURLMMPFLQQR-ANYFMGCHSA-N	383.576	4.980	0	1	GJAF	
Fc1ccc2[nH]c3c(c2c1)CN(Cc1ccc(CN2CCCC2)cc1)CCC3	1857546650	NEYWXULNSZQFIO-UHFFFAOYSA-N	377.507	4.851	0	1	GJAF	
NC(=S)c1cccc(-c2cn(CC(C(F)F)C(F)F)c3cc(N)ccc23)c1	1857590934	IKHYFLRTYQOBHL-UHFFFAOYSA-N	395.425	4.671	0	1	GJAF	
O=C(O)c1ccc(-n2cc(C(=O)c3c(F)cccc3F)c3ccccc32)cc1	1857594896	DAIPZCMBLQLCTR-UHFFFAOYSA-N	377.346	4.838	0	1	GJAF	
CC(C)(C)OC(=O)N1CCN([C@@H]2Cc3ccccc3Sc3ccccc32)CC1	1857609785	CMKCRUUJLWXUIL-LJQANCHMSA-N	396.556	4.988	0	1	GJAF	
CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(C3CCCC3)c2)c2ccccc21	1857630680	TWRSFHINBNCZHD-UHFFFAOYSA-N	390.439	4.910	0	1	GJAF	
C[C@H]1CCCC=CC=C[C@H](O)C[C@H]2CC=CC=C[C@@H](CC=CC=CC(=O)O1)O2	2356534431	BNWGHWTZLKKYRS-CWBXHPNXSA-N	384.516	4.738	0	1	GJAF	
CC(=O)NCC1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2Cc1ccco1	61921146	IXIWEADKFQCBIP-SQJMNOBHSA-N	386.495	4.759	0	3	GJAF	
COc1cc([C@H]2C[C@H](OC(C)(C)C)c3cc4c(cc32)OCO4)cc(OC)c1O	28022048	XOZBLRGCDKLGQQ-CJNGLKHVSA-N	386.444	4.530	0	1	GJAF	
COc1ccc([C@@H](c2ccc(OCCN3CCCC3)cc2)c2cccnc2)cc1	28709313	BPEKKXNZTCOTQJ-VWLOTQADSA-N	388.511	4.745	0	1	GJAF	
CCc1cc(=O)oc2c3c(c4c(c12)O[C@@H](c1ccccc1)C=C4)O[C@H](C)CC3=O	29133343	DEKRZKLWMSFJPC-FZKQIMNGSA-N	388.419	4.856	0	1	GJAF	
Cc1nc2c3c(c(C(=O)N(C)C)cc2n1C)CC[C@@H](c1ccc2ccccc2c1)O3	34602345	MOZXITXIBRUEMM-QFIPXVFZSA-N	399.494	4.803	0	1	GJAF	
CCOc1cc(NC2CCN(Cc3nc4ccccc4s3)CC2)ccc1OC	49019488	PLCWSMXIZXVZJL-UHFFFAOYSA-N	397.544	4.780	0	1	GJAF	in-vitro
Cc1cc(NC(=O)C2C(C)(C)C2(C)C)ccc1N1CC[C@@H](N2CCC[C@@H]2C)C1	59262435	WXTBOKJYHOLEFC-PKOBYXMFSA-N	383.580	4.679	0	1	GJAF	
CCCc1cc(NC)c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2n1	71341892	IJWLZTRIOKINRD-UHFFFAOYSA-N	381.907	4.855	0	1	GJAF	
C[C@@H]1OC(=O)[C@@H](CCCCCCCCCCCc2ccc3c(c2)OCO3)[C@H]1O	85953861	DOEHLZGKOXLXRN-JLMWRMLUSA-N	390.520	4.781	0	1	GJAF	biogenic
C[C@@H](c1ccccc1)N1C[C@H]2[C@@H](CNc3nc(-c4ccccn4)cs3)[C@H]2C1	101637682	MBBQKTYMBAHBBL-KANFNMMFSA-N	376.529	4.556	0	1	GJAF	
COC[C@H](C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3	113122684	CGFYYZDTAHYBCR-INIZCTEOSA-N	381.497	4.883	0	1	GJAF	
c1ccc(CN2CCC[C@H](c3ncc(-c4cnc(-c5ccccc5)nc4)[nH]3)C2)cc1	118630792	QMHOHDAPGOKBLD-NRFANRHFSA-N	395.510	4.913	0	1	GJAF	
O[C@]1(c2ccc(Cl)cc2)C[C@@H]2CC[C@H](C1)N2CCCOc1ccc(F)cc1	254111040	AWIYLVWAILOVMX-XVAYZXCPSA-N	389.898	4.763	0	1	GJAF	
Nc1nc(-c2ccc(NC(=O)c3c(Cl)cc(Cl)cc3Cl)cc2)c[nH]1	299831867	OOCBUDQBEDQUJR-UHFFFAOYSA-N	381.650	4.871	0	1	GJAF	
Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)c2cc(F)ccc2n1	299871231	YCNUNFFZGTZRDT-UHFFFAOYSA-N	396.441	4.612	0	1	GJAF	
Cc1cc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2cc1C	586958661	HBYRGHAVJZLRND-QHCPKHFHSA-N	391.334	4.683	0	1	GJAF	
CN(C)C(=O)c1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc2c1	587065416	ZOGJAYKJMDQTFU-UHFFFAOYSA-N	395.846	4.757	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2c3nc4cccc5c4c(c3[C@@H]2C1)-c1ccccc1C5=O	587107446	RRKMMNUXFYLMKX-SJORKVTESA-N	398.462	4.878	0	1	GJAF	
Fc1cccc(C2(F)CC(c3nc4c(F)cnc(Br)c4[nH]3)C2)c1	587131552	NGNXHHYFAGVREB-UHFFFAOYSA-N	382.183	4.741	0	1	GJAF	
Brc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1-n1cccn1	587208094	LFZPLBNUMJFEPF-UHFFFAOYSA-N	376.257	4.949	0	1	GJAF	
CC(C)[C@]1(Cc2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587334880	FXXJSKAPEVPIOW-VWNXMTODSA-N	391.442	4.923	0	1	GJAF	
COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Cl)c1OC(C)C	587374810	JTLSHIGQHZMPMJ-QGZVFWFLSA-N	375.852	4.733	0	1	GJAF	
Cc1ccc(Cn2nc(C)c([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2Cl)cc1	587380949	YTMBDQFTWCMUCK-IBGZPJMESA-N	395.890	4.799	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(C)cc(-c4ccc(F)nc4)c1)[C@@H](C2)C3=O	587428974	RQSKTUZQKYHBEG-FDDCHVKYSA-N	375.399	4.693	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2CC12CCOCC2	587491155	NIXUOLBLMISCAE-XMMPIXPASA-N	378.468	4.558	0	1	GJAF	
CCOC(=O)[C@@]1(c2ccc(C)c(C)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587520582	FTKIDSUWZZPNAA-DEOSSOPVSA-N	378.468	4.606	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3CCCC(=O)[C@@]3(C)CC2)N1	587817770	MZYXFTBNGRUDTO-CFGAKRJMSA-N	392.312	4.797	0	1	GJAF	
CC[C@@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21	587833933	IXVJLAPFRFQSDM-WLRWDXFRSA-N	392.268	4.505	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCCC3)s2)N1	587848292	NIGGJVDDHHHLLX-ADLMAVQZSA-N	395.341	4.874	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CSCc3ccccc32)N1	587854764	GTVQZYDIZSUGGM-ZMZPIMSZSA-N	378.310	4.613	0	1	GJAF	
NC(=O)N1CCc2sccc2[C@@]1(Cc1ccccc1Cl)c1ccsc1	962717756	VKPPZVIUBIPSOU-LJQANCHMSA-N	388.945	4.886	0	1	GJAF	
CN(C(=O)c1ccccc1)c1c(OCc2ccc(Cl)cc2)cccc1C(=O)O	1772611709	PZMSVLINEFNYOZ-UHFFFAOYSA-N	395.842	4.894	0	1	GJAF	
CCC(CC)C(=O)N(C)c1c(C)nc2c(OCc3ccccc3OC)cccn12	61907868	GJODHDZBEBGJKR-UHFFFAOYSA-N	395.503	4.629	0	3	GJAF	
CC(C)NC(=O)c1c(C(C)(C)C)noc1-c1cc(Br)ccc1F	775938	UDNAJCAQIOYUPF-UHFFFAOYSA-N	383.261	4.679	0	1	GJAF	
CCOc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1	13534142	KOEKNDUNWSNVCY-UHFFFAOYSA-N	387.382	4.534	0	1	GJAF	
C[n+]1ccc2ccccc2c1Cc1cccc(Cc2c3ccccc3cc[n+]2C)c1	28712421	AHNNVJJDVCCGRU-UHFFFAOYSA-N	390.530	4.824	0	1	GJAF	
Cc1ccc(NC(=O)Nc2c(C(C)(C)C)n(C)n(-c3ccccc3)c2=O)cc1F	38157795	PUOZWUWRDXNGKQ-UHFFFAOYSA-N	396.466	4.565	0	1	GJAF	
OC1(c2ccc(Cl)cc2)C[C@@H]2CC[C@H](C1)N2CCc1c[nH]c2ccccc12	40392935	NXGXYFWRVCUKFN-DETIRCLXSA-N	380.919	4.878	0	1	GJAF	in-vitro
CCCCCNCC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)OCC	45259819	GDVGNRIGWBPNEE-UHFFFAOYSA-N	388.533	4.619	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2ccc(F)cc2)n1	82136260	MHLRZDQIJMPKPV-UZLBHIALSA-N	398.526	4.683	0	1	GJAF	
CC(C)CN(C)C(=O)c1cnc(NCc2ccccc2)nc1-c1ccc(F)cc1	82139441	CYKDUNURBHBVOJ-UHFFFAOYSA-N	392.478	4.623	0	1	GJAF	
FC(F)(F)Oc1cccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)c1	87722377	QHYBCFZGTBTNLB-UHFFFAOYSA-N	397.360	4.972	0	1	GJAF	
CCCCCn1cc(C(=O)NC2C3CC4CC(C3)CC2C4)c(=O)cc1C(C)(C)C	95555212	WERDYYMJAKNKQG-UHFFFAOYSA-N	398.591	4.891	0	1	GJAF	
COc1cccc(NC(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)c1	261151459	OYTONTBIGSQXCB-UHFFFAOYSA-N	393.424	4.569	0	1	GJAF	
O=C1C[C@H](Sc2ccccc2)N1C(=O)NC(c1ccccc1)c1ccccc1	299855689	BGEDTEGZRHBCPE-NRFANRHFSA-N	388.492	4.836	0	1	GJAF	
COc1c2c(c(OC)c(C(C)C)c1OC)[C@@]1(O)C[C@H]3C(C)(C)CCC[C@@]3(C2)O1	473086079	GUJYEAWAXFSINP-UQDCGMOVSA-N	390.520	4.522	0	1	GJAF	
Clc1ccccc1-c1nc(-c2nc3cc(Br)ncc3[nH]2)co1	587063620	XNGZDHYOUXLDAY-UHFFFAOYSA-N	375.613	4.696	0	1	GJAF	
Clc1cnc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)[nH]c2c1	587081046	KJMAIFOOGDIGPO-UHFFFAOYSA-N	381.226	4.641	0	1	GJAF	
N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2c(Cl)c(Cl)cnc2[nH]1	587114200	QWNQPDDYZHGPPI-JTQLQIEISA-N	375.181	4.526	0	1	GJAF	
Fc1c(F)c(-c2nc3cccc(Br)c3[nH]2)c(F)c(F)c1S	587135148	UKZQBVKJIWXUCR-UHFFFAOYSA-N	377.160	4.838	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1	587240413	JUOAJOOECPFNOD-UHFFFAOYSA-N	394.353	4.696	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C\N(C)C)(c1ccc(Cl)c(Cl)c1)O2	587372941	BVRBBFHWBNFZST-HCZHMGAMSA-N	391.298	4.820	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccnc1)(c1cccc(C(F)(F)F)c1)O2	587381116	GDTFGPUPXRSMNW-OAQYLSRUSA-N	398.384	4.900	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(C[C@H](c4ccccc4)Oc4ccccc41)[C@@H](C2)C3=O	587455906	QYSFOHAAOPRAOK-SWHJIRTISA-N	384.431	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C(F)(F)F)nc1C)CC2=O	587463676	CDNYHAZHFLDQJX-LJQANCHMSA-N	379.378	4.948	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(-c3ccc(OC)cc3)on1)CC2=O	587481630	HADNRPRQEKQDGO-OAQYLSRUSA-N	379.412	4.715	0	1	GJAF	
O=C(O)CCn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587516930	XMYWKOMSUPXKGF-QFIPXVFZSA-N	389.451	4.701	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(C(=O)O)oc12	587533577	RLCXIXGUUADYSR-IBGZPJMESA-N	392.407	4.725	0	1	GJAF	
Cc1cc(C)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1	587586874	KWXTTZBHJJSRFQ-NZQKXSOJSA-N	375.424	4.589	0	1	GJAF	
CC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1	587652702	ZQWAIZXJQQEVSH-IEBWSBKVSA-N	380.875	4.791	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N)cc2Cl)N1	587700574	ZJUIYYBRJLARIQ-HUTHGQBESA-N	383.692	4.622	0	1	GJAF	
CCOc1cc(F)ccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587730076	WSTSEBKOYWWKDQ-YPMLDQLKSA-N	382.248	4.750	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H](N=O)[C@H]1CC[C@]2(C)C1(C)C	587741727	OTRWREJVJNVEKF-PGLCVDEISA-N	395.316	4.909	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc3cccc(O)c3o2)N1	587828937	PBNSEWAZNIYGEF-OVWNDWIMSA-N	390.252	4.838	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCCCCCC(=O)O)N1	587830183	TXUUGFBDTFXOGN-KZULUSFZSA-N	386.305	4.763	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(C)ccc1N	587859382	WXBKPDQURLMJSJ-UHFFFAOYSA-N	390.270	4.835	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2nc3ccccc3s2)N1	587859472	WYOYERRXGPQEHV-FVMDXXJSSA-N	377.282	4.822	0	1	GJAF	
CC/C(=C\c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1)c1ccc(C)cc1	587969245	ZZXJKWSHJTXMDF-SAPNQHFASA-N	397.544	4.852	0	1	GJAF	
Brc1ccc2[nH]cc(CNCc3cc(-c4ccccc4)no3)c2c1	653723913	MALLYVAWMQVZLP-UHFFFAOYSA-N	382.261	4.875	0	1	GJAF	
CCCNC(=O)NC[C@@H]1C=C(C)[C@@H](Cc2nc3cccc(C)c3[nH]2)C[C@H]1C(C)C	2356285933	AFJXSLYBUVLNIE-AABGKKOBSA-N	396.579	4.978	0	1	GJAF	
Cc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cc4ccccc4o3)C2)o1	13595990	TTWLBFBYBYHHLD-SFHVURJKSA-N	380.488	4.643	0	3	GJAF	
COC(=O)c1cc(OC)c2cc(O)c3c(c2c1O)C=C[C@](C)(CCC=C(C)C)O3	14815104	KOZKSXRTQNRWGJ-QHCPKHFHSA-N	398.455	4.957	0	1	GJAF	biogenic
Cc1cc(C)cc(-c2c(OC[C@@H]3CCN(C)C3)c3ccc(Cl)cc3[nH]c2=O)c1	26578208	QDOLMIVOOTYKHW-MRXNPFEDSA-N	396.918	4.796	0	1	GJAF	
COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)C3CCCC3)cc21	29476462	JTBQNXWBHBCPQG-UHFFFAOYSA-N	392.455	4.525	0	1	GJAF	
O=S(=O)(c1ccc(Cl)cc1)N1N=C2CCCC[C@@H]2[C@@H]1c1ccc(F)cc1	43019413	JRVPXZXUVWFKBZ-HKUYNNGSSA-N	392.883	4.771	0	1	GJAF	
CCN(CC)CCCCCCNCCNc1ccnc2cc(Cl)ccc12	45339860	IPOJZQUBRQNLLJ-UHFFFAOYSA-N	376.976	4.792	0	1	GJAF	
Cc1c(-c2ccnc(N)n2)sc2ccc([C@H](N)c3cccc(Cl)c3)cc12	49037186	BZRVKEGDBCUXDD-GOSISDBHSA-N	380.904	4.950	0	1	GJAF	
Cc1ccc2c(c1)[C@@H](c1ccccc1Cl)CN(CC(=O)O)C(=O)[C@@H]2CC(C)C	71319328	GDJRPHAADWFEKK-WOJBJXKFSA-N	399.918	4.837	0	1	GJAF	
O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)Cn1ccc2ccccc21	73161261	DXQPYHMYASLGEW-QFIPXVFZSA-N	399.490	4.897	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2ccccc2)n1	82132281	HZBLKZCKIXYOJL-FXAWDEMLSA-N	380.536	4.544	0	1	GJAF	
CCCCNc1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2cccc(C)c2)n1	82145009	CTZUEKGJJCAUSW-YLJYHZDGSA-N	380.536	4.973	0	1	GJAF	
CCc1cnc(-c2cnc(NC[C@H]3CCCO3)nc2-c2ccc(F)cc2)s1	82164437	QDGZZRGOGJMSPV-OAHLLOKOSA-N	384.480	4.560	0	1	GJAF	
COc1ccc(OC)c(/C=C/c2nnc(SC)n2-c2ccc(Cl)cc2)c1	103191791	HSPLKMWNKMGXFL-NYYWCZLTSA-N	387.892	4.830	0	1	GJAF	
COc1ccc(C(=O)[C@H](c2ccccc2)c2ccccn2)cc1Br	169347685	RHZHWPVTGVJQET-LJQANCHMSA-N	382.257	4.868	0	1	GJAF	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(C(C)(C)CC)cc3)nc2c1	586882273	YZSMHMOLSFBPOU-UHFFFAOYSA-N	399.560	4.948	0	1	GJAF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	586963900	RSUVBWYRVTUIJI-LBPRGKRZSA-N	386.374	4.768	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3noc(C)c3COc3ccc(Cl)cc3)nc2c1	587075941	MQXQLYBVVISRCM-UHFFFAOYSA-N	397.818	4.545	0	1	GJAF	
CC(C)Oc1ccc2nc(-c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C)N4)[nH]c2c1	587122724	DBZRKNKYLWNJGD-MEBBXXQBSA-N	379.386	4.521	0	1	GJAF	
O=C(c1ccc(F)cc1)c1ccccc1-c1nc2cncc(Br)c2[nH]1	587164265	ZSXUTGZXBJGDPX-UHFFFAOYSA-N	396.219	4.758	0	1	GJAF	
C[C@@H]1CCCCN1C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587342578	FUDZWMBCLHDFFC-LDLFBNOTSA-N	383.463	4.523	0	1	GJAF	
Cc1cc(C)c([C@@]2(CCCC(=O)O)CC(=O)c3cc(C)cc(N)c3O2)c(C)c1	587408963	RVFBFYQQWPTPAK-HSZRJFAPSA-N	381.472	4.618	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H](c3ccccc3)Oc3cc(O)ccc31)O2	587413191	QOYDZZYAPPSQIF-ISKFKSNPSA-N	387.435	4.667	0	1	GJAF	
Cc1nn(C)c(Oc2cccnc2)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587516990	YTVNNUMAAFQJCJ-FQEVSTJZSA-N	389.455	4.501	0	1	GJAF	
COc1ccc(OC)c2c1CCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587527589	XCAGHGSRQBMAJT-DEOSSOPVSA-N	378.468	4.780	0	1	GJAF	
COc1cc(Cl)cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587547214	LEGWHRUQYQBHCB-UGKGYDQZSA-N	396.826	4.931	0	1	GJAF	
Cc1cccc2c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn(C)c12	587578826	RXHCVTZJKMCKJF-RDPSFJRHSA-N	385.419	4.895	0	1	GJAF	
CCOc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OC	587597285	QNOXZADHYKSYBW-WMZHIEFXSA-N	392.407	4.502	0	1	GJAF	
CC(C)[C@]1(c2ccccc2N)N[C@@H](C)Cc2cc(Br)c(F)cc21	587745542	FYCKPTZPBRPPDA-HXPMCKFVSA-N	377.301	4.604	0	1	GJAF	
Cc1c([C@@]2(C)c3cccc(Br)c3CCN2C)cnn1-c1ccccc1	963288449	BDLORCXWQFXVRQ-OAQYLSRUSA-N	396.332	4.695	0	1	GJAF	
CC=CC=CC=C1[C@H](OCc2c(O)cccc2CCC)[C@](C)(OC)O[C@H]1OC	2356542657	AUBCKIXAYUWPAW-YTFSRNRJSA-N	388.504	4.654	0	1	GJAF	
CC(=O)Oc1c(CC=C(C)CCC=C(C)C)c(O)cc2c1C[C@@H](O)C(C)(C)O2	2356648489	CMOJENHVYXFYHS-OAQYLSRUSA-N	388.504	4.627	0	1	GJAF	
COc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)N[C@@H](C)C(C)C	775383	DRYIDBLAUNWHCC-AWEZNQCLSA-N	382.435	4.931	0	1	GJAF	
O=C(O)C[C@@H](Sc1cccc(NC(=O)CC2CCCC2)c1)c1cccnc1	13589292	RIXZEKBZCBZHKR-LJQANCHMSA-N	384.501	4.909	0	1	GJAF	
COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(C(F)(F)F)c3)c1C2	13677848	DBGIFKODXXMSAS-UHFFFAOYSA-N	375.350	4.761	0	1	GJAF	
COC(=O)N1C(/C=C/c2ccc3c(c2)OCO3)=Cc2ccccc2[C@H]1CC(C)=O	13817689	ROEHQZPCHKHHIC-FHVRUZERSA-N	391.423	4.572	0	1	GJAF	
CCSc1nnc(NC(=S)Nc2ccnc3cc(Cl)ccc23)s1	28950237	WBMVCQKOSJYUOA-UHFFFAOYSA-N	381.939	4.661	0	1	GJAF	
O=C(N1CCC[C@H](c2nc(-c3ccccc3)no2)C1)C12CC3CC(CC(C3)C1)C2	35281374	OHVVGYPVCJINME-BSFBHTCNSA-N	391.515	4.659	0	1	GJAF	
CNc1cc2c(ccc(=O)n2-c2c(F)cccc2F)c(-c2ccc(F)cc2F)n1	36988460	IHBPAWYBWDVDJK-UHFFFAOYSA-N	399.347	4.651	0	1	GJAF	
CC1(C)COP(=O)(C(c2ccncc2)P2(=O)OCC(C)(C)CO2)OC1	40864485	PFEGQGDKXDOJBJ-UHFFFAOYSA-N	389.325	4.612	0	1	GJAF	
CCCC[C@@H](/C=C1/C[C@](CO)(COC(=O)[C@@H](CC)CCCC)OC1=O)CC	40896408	CLXYUHVWGLLPGS-YKWJLCAUSA-N	382.541	4.567	0	1	GJAF	
CN(C)CC[C@H](NCCNc1ccnc2cc(Cl)ccc12)c1ccccc1	49113636	JHWYMEFZHMFRGW-FQEVSTJZSA-N	382.939	4.583	0	1	GJAF	
CCc1cnc(-c2cnc(NCCOc3ccccc3)nc2-c2ccco2)s1	82165648	JQHNRAGUNOEYHO-UHFFFAOYSA-N	392.484	4.913	0	1	GJAF	
CC(C)(C)C1=NN(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)C1	95552790	UIWGSTYRQOGMKL-INIZCTEOSA-N	383.423	4.935	0	1	GJAF	
Cc1nn2ccc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C	95580973	AQHVGCSFPGBOQG-UHFFFAOYSA-N	389.421	4.850	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1	101353615	QNSYKQNSCIEOLI-YVLHZVERSA-N	378.819	4.805	0	1	GJAF	
CC(C)=C1[C@@H]2CC[C@@H]1[C@H]1C(=O)N(c3nc(-c4ccc(F)cc4)c(C)s3)C(=O)[C@H]21	102829719	MXZBUTLPJRKJDV-CWLKWCNXSA-N	396.487	4.739	0	1	GJAF	
CCCOc1ccc(CN2C(=O)CCC[C@H]2c2c(OC)cccc2OC)cc1	103270577	TVKIFJXIZXJTCQ-IBGZPJMESA-N	383.488	4.746	0	1	GJAF	
O=C1[C@H]([C@H](O)c2ccc(Oc3ccccc3)cc2)CCCN1Cc1ccccc1	103282684	BACTXILEMUXJMS-BJKOFHAPSA-N	387.479	4.951	0	1	GJAF	
Nc1nnc(-c2ccc3[nH]cc(-c4cncc(-c5cccc(Cl)c5)n4)c3c2)o1	204778581	GWRLSNACWTZFNG-UHFFFAOYSA-N	388.818	4.578	0	1	GJAF	
Cc1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1NC(=O)c1cnoc1C	473247922	JPGGKPOORNBRTC-UHFFFAOYSA-N	384.823	4.841	0	1	GJAF	
O=C(O)c1cccc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c12	587067665	JRAQIVBUKXXFQG-UHFFFAOYSA-N	378.815	4.741	0	1	GJAF	
CCOC(=O)c1ccc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1	587075212	FVUWBPSEDDUXOR-IBGZPJMESA-N	383.879	4.730	0	1	GJAF	
CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4ccnc(O)c4[nH]3)c(Cl)cc12	587078550	VMNTWXFIHSKZLE-JTQLQIEISA-N	399.834	4.516	0	1	GJAF	
N[C@@H](N=O)c1ccc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c2c1	587137256	WDUIURKFFGIOHV-ZDUSSCGKSA-N	383.608	4.509	0	1	GJAF	
COc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1I	587212640	KFXCTDASSPNWHQ-UHFFFAOYSA-N	387.220	4.614	0	1	GJAF	
CC1(C)C[C@]2(C)O[C@@H]2[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587356973	LSJOFORHJSKRDQ-VGSGFSFPSA-N	382.431	4.607	0	1	GJAF	
CC[C@]1(c2ccc(OC(=O)C(C)(C)C)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587441016	DODIAIIQKVNKQU-HOYKHHGWSA-N	394.467	4.700	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1sccc1-c1cccc(C=O)c1)[C@@H](C2)C3=O	587449874	FFQQGHIZXYUARY-FDDCHVKYSA-N	390.460	4.899	0	1	GJAF	
COC(=O)c1c(-c2cncc(Br)c2)[nH]c2cc(Cl)c(F)cc12	587627991	DSRLJNXPHWDRJX-UHFFFAOYSA-N	383.604	4.572	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(F)cc(F)c2F)N1	587722602	YTAPFXLUOPRSDY-CQLKUDPESA-N	388.202	4.803	0	1	GJAF	
Cc1cccc(C)c1C(=O)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587813852	FCCRUSFTFLFSKZ-XIKOKIGWSA-N	376.269	4.663	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2nc3c(s2)CCCC3)N1	587859346	WBPDKVQYYIEHJR-YPMLDQLKSA-N	395.341	4.721	0	1	GJAF	
COc1ccc2c(c1)CCC=C2Cc1nc2cc(Br)c(C)nc2[nH]1	587933987	CTLRAZSADWZRDG-UHFFFAOYSA-N	384.277	4.610	0	1	GJAF	
CC1(C)COC(c2cccc(-n3c(O)cc(-c4ccc(Cl)cc4)c3O)c2)=N1	587936233	AWQRYBKFQKOLLU-UHFFFAOYSA-N	382.847	4.764	0	1	GJAF	
O=C(Nc1ccc2sc(-c3ccc(F)c(F)c3)nc2c1)N1CC[C@@H](F)C1	1772625484	SDDIGJSVDNWSMW-LLVKDONJSA-N	377.391	4.817	0	1	GJAF	
CC=C(C)C(=O)O[C@@](C)(CCC(C)C)[C@H]1Cc2cc3ccc(=O)oc3cc2O1	2356311556	BTSHVDOQHPROSU-OFNKIYASSA-N	384.472	4.801	0	1	GJAF	
COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCC(C)C)c(OC)c1	776861	FBDRGXRYGKTPSQ-UHFFFAOYSA-N	398.434	4.551	0	1	GJAF	
C[C@H]1CN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C[C@@H](C)O1	28826680	XYXBFIVPSRFTFH-BETUJISGSA-N	396.365	4.501	0	1	GJAF	
Cc1nc([C@@H](C)Nc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cs1	38142939	DRCRVJYTJJVACY-GFCCVEGCSA-N	390.468	4.964	0	1	GJAF	
CN1CCN(C(=O)[C@@H](Cc2ccccc2)c2ccccc2)C[C@@H]1c1ccccc1	39200711	VOJGKZZBNQKTQM-LOSJGSFVSA-N	384.523	4.528	0	1	GJAF	
CCc1ccc(-c2nc(C(=O)c3cc(OC)c(OC)c(OC)c3)cs2)cc1	40393847	OGHQVBIGARGOHC-UHFFFAOYSA-N	383.469	4.629	0	1	GJAF	
CCN(CCCN1CCCCC1)c1cc(C)nc(Nc2ccc(C)c(F)c2)n1	45168824	UVVLTSDTUKEWHS-UHFFFAOYSA-N	385.531	4.678	0	1	GJAF	
Cc1ccc(Nc2nccc(NC[C@H](O)c3cccc(C(F)(F)F)c3)n2)cc1	45202858	LDXYJKXPJOCUIW-KRWDZBQOSA-N	388.393	4.693	0	1	GJAF	
CC[C@@H](C)Nc1nc(Oc2ccc(OC)cc2)nc(N(C)C2CCCCC2)n1	82066588	WRQHTPKPTKJGAL-OAHLLOKOSA-N	385.512	4.652	0	1	GJAF	
Cc1cccc([C@@H](O)c2nnc(Nc3cc(C(F)(F)F)ccc3F)s2)c1	82078368	BKIXERVZKFQOFL-CQSZACIVSA-N	383.370	4.830	0	1	GJAF	
CCCCNc1ncc(C(=O)NCC2CCCCC2)c(-c2ccccc2F)n1	82150767	YZAQNIKGAAAMBX-UHFFFAOYSA-N	384.499	4.805	0	1	GJAF	
CCCCCNc1ncnc2c1nc(CC(C)(C)C)n2CCN1CCCCC1	82186932	ZYWOPUZEYUDVII-UHFFFAOYSA-N	386.588	4.503	0	1	GJAF	
COc1cc(COC(=O)c2ccc(-c3ccc(C)cc3)o2)cc(OC)c1OC	84725578	YMNIIQIWQJPDNY-UHFFFAOYSA-N	382.412	4.638	0	1	GJAF	
CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1C(=O)OC(C)C	101115807	WYDNNTDOTHTKMT-RUCARUNLSA-N	383.488	4.750	0	1	GJAF	
COc1cccc(CCc2cc(Br)c(O)c(Br)c2)c1	139463612	ZRYVRUHJADJOAS-UHFFFAOYSA-N	386.083	4.711	0	1	GJAF	
CC(C)OC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(Cl)c(Cl)c1	169369476	YAFWAMJYNVYDSO-LAVLFUDSSA-N	380.315	4.811	0	1	GJAF	
CC(=O)c1c(O)c(CC=C(C)C)c2c(c1O)C[C@@H]([C@@](C)(O)CCC=C(C)C)O2	238784401	QAPHTUIJTLLALQ-MBSDFSHPSA-N	388.504	4.610	0	1	GJAF	
CC(C)Oc1cc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2cc1Br	586887058	SHXZIYGGJMZEAF-AGIUHOORSA-N	389.293	4.751	0	1	GJAF	
Cc1cc2[nH]c(C[S@@](=O)C(c3ccccc3)c3ccccc3)nc2c(C)n1	586958189	DWHOLOPHFSLLFM-HHHXNRCGSA-N	375.497	4.613	0	1	GJAF	
O=Cc1cccc(-c2ccc(Cl)c(-c3nc4ccc(CCO)cc4[nH]3)c2)c1	587051256	ZXUGMCXFASXIJA-UHFFFAOYSA-N	376.843	4.898	0	1	GJAF	
Clc1ccc(Cl)c(-c2ccc(-c3nc4cc(-n5cnnn5)ccc4[nH]3)o2)c1	587051697	TUOLDMXHBCGIOV-UHFFFAOYSA-N	397.225	4.772	0	1	GJAF	
COc1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1	587116636	JXVCHUPLSCMUBY-UHFFFAOYSA-N	384.789	4.560	0	1	GJAF	
Fc1ccc2[nH]cc(Cc3nc4cc(Br)c(F)c(F)c4[nH]3)c2c1	587174041	CVAXFIPJGVCNRD-UHFFFAOYSA-N	380.167	4.815	0	1	GJAF	
N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1	587174883	NFJQZDFCFIIQTK-LJQANCHMSA-N	398.441	4.657	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3cc(O)ccc3C2)[C@@H]1c1ccc(F)cc1	587357537	UIWYQLQTDOYRIE-ISKFKSNPSA-N	390.410	4.524	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cc(Cl)cc(Cl)c1OC)[C@@H](C2)C3=O	587421508	MRJOINIZUDSPTL-HXPMCKFVSA-N	379.239	4.673	0	1	GJAF	
CCCCN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587518990	SHSIJXMWKGADGV-DEOSSOPVSA-N	375.468	4.573	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)cc2c1OCC2	587551079	CTNLESBSOAVOAB-XMSQKQJNSA-N	394.810	4.683	0	1	GJAF	
COc1cccc(CC[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1F	587725569	DYVDWWYAXDIWSK-PIGZYNQJSA-N	396.275	4.944	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cn(C)c3ccccc23)N1	587757150	NISQTVQOYFQAJP-ODXCJYRJSA-N	387.296	4.878	0	1	GJAF	
C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(Cl)c1	653843544	ZEKIJJKMJBIZDL-ZDUSSCGKSA-N	376.847	4.769	0	1	GJAF	
CCN(CC)c1ccc(CC(=O)NCCCn2c(C)cc3ccccc32)cc1	914431268	NBHMEDLJHJCMEZ-UHFFFAOYSA-N	377.532	4.545	0	1	GJAF	
COc1ccc2c(c1)[C@](CCC(=O)O)(c1cc(F)ccc1C)N(C(C)C)CC2	962094728	WZLPKUJKYLJBQQ-QHCPKHFHSA-N	385.479	4.518	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](C)(CCc1ccc(F)c(F)c1)N(C)[C@H](C)C2	962558101	ANQUQAUSWYTURC-JLCFBVMHSA-N	375.459	4.706	0	1	GJAF	
Cc1ccc2nc(Cl)c(Cn3nnc(CSc4ccccc4)n3)cc2c1	1772620041	XYHHAYFPQKVTAO-UHFFFAOYSA-N	381.892	4.524	0	1	GJAF	
COc1ccc(SCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1OC	1857559670	IPLKOOYWSUZECU-UHFFFAOYSA-N	394.496	4.831	0	1	GJAF	
COC1CCN(Cc2cc(-c3ccc(C(C)C)cc3)n([C@H]3CCCOC3)n2)CC1	1857601922	RZUDXZUCPWLJLG-QFIPXVFZSA-N	397.563	4.636	0	1	GJAF	
C[C@](O)(CCCCCCCCCCc1ccccc1)C[C@@]1(C)OC(=O)C[C@@H]1O	2356790938	GFBQUZIAOMGAPQ-OEMFJLHTSA-N	390.564	4.948	0	1	GJAF	
C[C@H]1[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13	205709349	VTGKDOXFZZVMKA-OEZVOZRXSA-N	396.575	4.674	0	3	GJAF	
CC1(C)CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1	3804999	DCFFMOYFRXJGII-MRXNPFEDSA-N	383.363	4.649	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCc1ccccc1OC	4295250	QSGXBADPFQOXEJ-RTWAWAEBSA-N	384.476	4.619	0	1	GJAF	
CCc1c(Sc2cc(C)cc(C)c2)n(C/C=C/c2cccs2)c(=O)[nH]c1=O	6424912	PUMTYYPTUXXTEW-FNORWQNLSA-N	398.553	4.642	0	1	GJAF	
COc1c2c(cc(O)c1-c1ccc(O)c3c(OC)cc(C)cc13)C[C@H](C)N=C2C	6826423	YNZRHQDRHHJZQU-ZDUSSCGKSA-N	391.467	4.997	0	1	GJAF	biogenic
O=C(C[C@@H](c1cccs1)N1Cc2ccccc2C1=O)Nc1ccccc1F	8592202	FWRFNOZRJWJLKE-SFHVURJKSA-N	380.444	4.613	0	1	GJAF	
COC(=O)c1[nH]cc(-c2c[nH]c3ccc(O)cc23)c1-c1c[nH]c2ccc(O)cc12	13378078	BNSOXMYZQBRSHQ-UHFFFAOYSA-N	387.395	4.509	0	1	GJAF	biogenic
CCCOC(=O)C1=C(C)OC(C)=C(C(=O)OCCC)C1c1ccc(Cl)cc1	13536939	GHTQAPBBZRFORP-UHFFFAOYSA-N	392.879	4.908	0	1	GJAF	
NC(=S)Nc1cccc(OCCCCCOc2ccnc3ccccc23)c1	40956407	GMCBYQBBROWAIB-UHFFFAOYSA-N	381.501	4.518	0	1	GJAF	
CN1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(Br)c3CC[C@@H]21	45371998	BXQUKLOIAUHWPJ-PKOBYXMFSA-N	392.724	4.743	0	1	GJAF	
COc1ccccc1[C@H]1CC(c2cc3ccccc3o2)=NN1C(=O)c1ccncc1	64553736	RBOADQHTLCDRJI-HXUWFJFHSA-N	397.434	4.828	0	1	GJAF	
Nc1nn(C(=O)Nc2ccc(Cc3ccccc3)cc2)c2ccc(Cl)cc12	66065952	BXYYLMAKXXHANI-UHFFFAOYSA-N	376.847	4.943	0	1	GJAF	
CN1CC[C@@H](NC(=O)Nc2cccc3[nH]ncc23)c2cccc(C(C)(C)C)c21	66077956	XGZRRBPKFSGZBB-GOSISDBHSA-N	377.492	4.563	0	1	GJAF	
CC(=O)c1ccc(N2CCC(CC(=O)Nc3nc4c(C)cccc4o3)CC2)cc1	66124020	OXOYDPNHDFDIIN-UHFFFAOYSA-N	391.471	4.584	0	1	GJAF	
c1ccc(CN2CCN(Cc3coc(-c4cccc5ccccc45)n3)CC2)cc1	72183652	NFZAGCIVAOFSJE-UHFFFAOYSA-N	383.495	4.813	0	1	GJAF	
O=c1cc(-c2ccccc2)oc2c(-c3ccccc3)c(N3CCOCC3)cc(O)c12	101571466	CXILKGKCFULRQK-UHFFFAOYSA-N	399.446	4.669	0	1	GJAF	
O=C(/C=C/c1ccccc1Cl)Oc1cc(CCc2ccccc2)oc(=O)c1	103278652	JAGMEBWJAFYMLS-ACCUITESSA-N	380.827	4.697	0	1	GJAF	
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(OCc3ccc(F)cc3)cc(O)c21	149855565	RBJBEODRUMALFL-FQEVSTJZSA-N	380.371	4.522	0	1	GJAF	
COc1ccc(-c2coc3c4c(ccc3c2=O)OC(C)(C)C=C4)c(OC)c1OC	299840692	YQKJQMASGZCKHJ-UHFFFAOYSA-N	394.423	4.670	0	1	GJAF	
O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1ccc(Br)cc1	586983791	IYTDZMOUACYUBD-UHFFFAOYSA-N	393.244	4.640	0	1	GJAF	
Cc1cc(F)c2[nH]c([C@H](c3ccc(Br)cc3)N3CCCC3)nc2c1	586986629	YMCWXENQQRLCHV-SFHVURJKSA-N	388.284	4.958	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(/C=C/c3cc4c(cc3Br)OCO4)nc12	586999253	WVVJRLOSQYILCQ-NSCUHMNNSA-N	392.640	4.581	0	1	GJAF	
Clc1cc(Br)c2[nH]c(C[C@H]3OCCc4ccsc43)nc2c1	587036777	NAAUJBZWKYDXRB-GFCCVEGCSA-N	383.698	4.897	0	1	GJAF	
Oc1nc(S)nc2[nH]c(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)nc12	587047105	BGPMIYXXAYUJLH-UHFFFAOYSA-N	389.267	4.988	0	1	GJAF	
Cc1ccc2c3c(cc(-c4cccc5[nH]c(=N)oc45)nc13)-c1ccccc1C2=O	587097025	GQHMTTAFRLVNAN-UHFFFAOYSA-N	377.403	4.975	0	1	GJAF	
Cc1ccc2c(ccc3nc(-c4cc5n(n4)[C@@H](C(F)(F)F)C[C@H](C)N5)[nH]c32)n1	587124564	MRWAAHKEMQGUDP-ZUZCIYMTSA-N	386.381	4.591	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccnc(Cl)c4[nH]3)c(F)c2)c1	587147344	NEZVNKPWCIDVES-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(CCC(=O)c1ccc(SC)cc1)[C@@H](C2)C3=O	587449843	DFCGBTLJPXIQGO-HTAPYJJXSA-N	382.481	4.586	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CC2=O)c2ccccc2C(=O)c2ccccc21	587482562	OSLBVMLOPNUHQQ-UHFFFAOYSA-N	384.431	4.798	0	1	GJAF	
Cc1nn(-c2ccc(F)cc2)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587506453	KBAZOAAJOKJRMX-QFIPXVFZSA-N	376.431	4.905	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@H]1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587518057	ZNGCGZHBFBDSCI-WMZHIEFXSA-N	385.504	4.689	0	1	GJAF	
CCOC(=O)Cc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587525067	PKYLKMJLKDXMRZ-DEOSSOPVSA-N	378.468	4.552	0	1	GJAF	
CC[C@]1(c2ccc(O)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587559121	WDLFJCGMNNWKAH-DENIHFKCSA-N	380.371	4.504	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(-c2cncnc2)c1	587589512	XMKAYPPYJXOSDF-URXFXBBRSA-N	396.402	4.552	0	1	GJAF	
CC1=C(C)O[C@](C)([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1	587619442	XWJHIHUCXNRNHS-VJBMBRPKSA-N	380.440	4.976	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCF)cc2)N1	587722041	XSPIWXDCAGNMON-ZMZPIMSZSA-N	382.248	4.560	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc3ncoc23)N1	587778842	QYKROQBBLNRJHL-MLCYQJTMSA-N	375.241	4.527	0	1	GJAF	
CCOc1ccc(C)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587799711	CBLKPQPNBJCQMD-BUXKBTBVSA-N	378.285	4.919	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(c2)CCCO3)N1	587834965	NLUUDBHBOKCLKD-WYRIXSBYSA-N	376.269	4.537	0	1	GJAF	
COc1ccc(C2(c3nc4ccc([C@@H](N)N=O)cc4[nH]3)CC3(CCC3)C2)cc1	587935492	MLCSFAAAVIPJDP-IBGZPJMESA-N	376.460	4.545	0	1	GJAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1Oc1ccc(O)n1-c1n[nH]c(-c2ccccc2F)n1	587944799	FRSSTCAXCNTLEP-RVKKMQEKSA-N	398.482	4.947	0	1	GJAF	
CCCC[C@@H](C(C)=O)[C@@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962951036	FVEXSZMJGPGVLR-OXJNMPFZSA-N	397.481	4.967	0	1	GJAF	
CSc1ccc([C@]2(CCC(=O)O)NCCc3c(Cl)cc(Cl)cc32)cc1	963114207	XTDDGQOKTONRJE-IBGZPJMESA-N	396.339	4.969	0	1	GJAF	
Oc1ccc(-c2cnc(N[C@H]3CC[C@H](O)CC3)nc2-c2ccccc2)cc1Cl	1772648256	ZWPOEONGDSYEDB-QAQDUYKDSA-N	395.890	4.885	0	1	GJAF	
Cc1cc(C)c(-c2cccc([C@@]3(c4ccccc4)NC(=N)N(C)C3=O)c2)c(C)c1	1857551946	AMWBOZVEVJNECC-RUZDIDTESA-N	383.495	4.519	0	1	GJAF	
CC(=O)OCC[C@H](C)CCc1c(C)c(C)cc2c1CC[C@@H](OC(C)=O)C2(C)C	2356681489	WFMVHLLHFZKMPG-IQMFZBJNSA-N	388.548	4.981	0	1	GJAF	
CC(C)CN1CC2=C(CC[C@@H]3[C@]2(C)CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]32C)C1=O	2356786613	AZUGYDYPHNUFTF-QBZTVIHSSA-N	387.564	4.889	0	1	GJAF	
CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)N1CCOCC1	4216462	XAXAUYTWOBFOSB-XZOQPEGZSA-N	394.515	4.713	0	1	GJAF	
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc3c4c(ccc1c24)CC3	6535469	KXXTXVWQWURROS-UHFFFAOYSA-N	394.426	4.812	0	1	GJAF	
CN(C)c1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OC3)cc1	13687350	DCWLKWWPUARHCK-XMMPIXPASA-N	387.435	4.601	0	1	GJAF	
CC(C)(C[C@](O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1ccccc1	34633683	LCTFQUGGLDHXTH-NRFANRHFSA-N	389.417	4.663	0	1	GJAF	
CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccncc5)cc43)nc2C1	40394353	CSVNYONOZAMJIM-UHFFFAOYSA-N	391.496	4.891	0	1	GJAF	
CCOC(=O)[C@H](C(C)C)N1C(=O)[C@@H](C)S[C@@H]1c1ccc(-c2ccccc2)cc1	40475260	LHUSIXKOKHBCOS-QGCDCVKKSA-N	397.540	4.904	0	1	GJAF	
CN(C)c1ccc(-c2csc(C(=O)N[C@H]3CCN(CCC(C)(C)C)C3)c2)cc1	45227776	YFKGXGYOICRKDK-IBGZPJMESA-N	399.604	4.721	0	1	GJAF	
CCCN(CCC)CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	45394005	IFSSBGUVWZSIQF-UHFFFAOYSA-N	381.472	4.666	0	1	GJAF	
O=C(Nc1ccc2c(ccn2C(=O)c2ccc(F)cc2Cl)c1)c1ccccn1	66080528	AOFDTVQSPBZZNQ-UHFFFAOYSA-N	393.805	4.770	0	1	GJAF	
COc1ccc(COc2nn(CCN(C(C)C)C(C)C)c3ccccc23)cc1	72316607	CTXLHWVBEFYFSI-UHFFFAOYSA-N	381.520	4.743	0	1	GJAF	
COC(=O)CN1C(=O)CC[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1	95577058	TWHRWYVVANDIFI-YLJYHZDGSA-N	392.282	4.614	0	1	GJAF	
CC(C)CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1cccnc1	100703502	ROCWVGGEERGOBJ-INIZCTEOSA-N	396.516	4.929	0	1	GJAF	
CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@@H]3[C@@H]4O[C@@H](CC(C)=CCC[C@]4(C)OC[C@@H]2C)[C@@H]31	253664841	GRBBMLGQMUNLFS-RVLJHTJASA-N	390.564	4.909	0	1	GJAF	
Fc1c(Cl)cc2nc(-c3ccnc(Br)c3Cl)[nH]c2c1F	587005733	PKVDZQASTCPBTE-UHFFFAOYSA-N	378.991	4.972	0	1	GJAF	
CC[C@H](C)n1cc(Cl)c(-c2nc3cc(-c4ccc(N)c(N)c4)ccc3[nH]2)n1	587079960	MCAOGYOMCOICLJ-NSHDSACASA-N	380.883	4.882	0	1	GJAF	
FC(F)(F)c1nn(CCc2nc3ccc(Cl)nc3[nH]2)c(C2CC2)c1Cl	587116962	NNQOSNURCGSNKB-UHFFFAOYSA-N	390.196	4.600	0	1	GJAF	
Cc1cc2nc(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)[nH]c2cc1F	587229864	KCXAERABIXLGFO-UHFFFAOYSA-N	396.466	4.975	0	1	GJAF	
Cc1ccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2c1	587231302	PJCAINAVNQPHBK-UHFFFAOYSA-N	386.455	4.761	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCc3ccccc3)cc1O)O2	587398200	DBQVOBHMZXJRFV-JOCHJYFZSA-N	375.424	4.568	0	1	GJAF	
Cc1ccc([C@]2(CCCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587529327	NVIVZFXZIQBCNQ-DEOSSOPVSA-N	378.468	4.989	0	1	GJAF	
C[C@@]1(c2cc3c(s2)SCC(=O)N3)CC(=O)c2ccc3c(c2O1)CCCC3	587534049	AORJDTVEXFAYLD-FQEVSTJZSA-N	385.510	4.552	0	1	GJAF	
CC[C@]1(c2ccc(O)c(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587726389	XAVOIMBBFOJYAK-MLCYQJTMSA-N	382.248	4.621	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnc(C(C)(C)C)c2)N1	587771557	MGYDKBRHFHCMFV-ZMZPIMSZSA-N	377.301	4.904	0	1	GJAF	
Cc1ccc2c(c1)OCCC[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587836181	SMHFGWUKWISLNB-RBZFPXEDSA-N	390.296	4.847	0	1	GJAF	
COc1cc(O)cc(-c2cccc(-c3nc4ccc(Br)nc4[nH]3)c2)c1	587931442	IUMNWJRSVMKDAO-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
c1ccc(CCN[C@@H]2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)C2)nc1	618012683	XBNVHNJUWIRBSP-JOCHJYFZSA-N	382.511	4.641	0	1	GJAF	
COc1cc(N2CCCN(Cc3ccccc3Cl)C2=O)ccc1-c1cn[nH]c1	653722040	PGUXVBKLHVEDGI-UHFFFAOYSA-N	396.878	4.571	0	1	GJAF	
COc1cc(-c2cccnc2)cc2c1nc(C)c1c(C)nc(-c3ccnc(F)c3)n12	653795232	HBIJATLZLNIQGM-UHFFFAOYSA-N	399.429	4.771	0	1	GJAF	
COc1ccc(Br)c([C@]2(C)NCCc3c(OC)ccc(Cl)c32)c1	963259642	SDQPQJZGPLLYQJ-SFHVURJKSA-N	396.712	4.529	0	1	GJAF	
Cc1c(CO)oc2cccc3c2c1cn3S(=O)(=O)c1cccc2ccccc12	1772597278	ABLVOYQHUWOYMV-UHFFFAOYSA-N	391.448	4.578	0	1	GJAF	
CC(C)Oc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2n1	1857605324	QLZPXIQZOWKDRD-UHFFFAOYSA-N	393.413	4.825	0	1	GJAF	
CCCCNC(=O)[C@]1(C)CCCCN1C(=O)c1cc(-c2ccccc2)cs1	61926027	TULNHGJKPIBLIU-QFIPXVFZSA-N	384.545	4.716	0	3	GJAF	
Cc1ccccc1/C(=C/OCCN1CCC[C@@H](C(=O)O)C1)c1ccc(F)cc1C	3778940	ZOIYXJYGBIBYCT-CCQQXMDGSA-N	397.490	4.645	0	1	GJAF	
CCOC1(OCC)[C@@H]2c3cc(C(F)(F)F)ccc3[C@@H]([n+]3ccccc32)C1(C)C	27437307	ULNRRNCNGUJCTJ-RTBURBONSA-N	392.441	4.837	0	1	GJAF	
Cc1ccccc1[C@H](c1ccccc1)N1CCC(O)(c2ccccc2CN)CC1	28817206	YOCGHUMEFPUDSX-VWLOTQADSA-N	386.539	4.527	0	1	GJAF	
NC(=O)Cc1c[nH]c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12	28888404	AVLHHKSLIUBPPK-UHFFFAOYSA-N	386.295	4.900	0	1	GJAF	
CN(CCN1CCCCC1)C(=O)N1CCC(c2cccc3ccccc23)CC1	40421903	CZSXWHMEOJQFOL-UHFFFAOYSA-N	379.548	4.557	0	1	GJAF	
O=C(Nc1ccc2ccccc2c1)[C@@H](c1csc2ccccc12)P(=O)(O)O	40584897	LPHBVSCWPNQEHS-LJQANCHMSA-N	397.392	4.912	0	1	GJAF	
CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccc(OC)cc2)c1	43059496	ZNQGGFOOUOQCLP-UHFFFAOYSA-N	379.504	4.867	0	1	GJAF	
CN1CC(c2c[nH]c3cc(-n4ccc(-c5ccc(Cl)cc5)cc4=O)ccc23)C1	43208506	BXLCZBUXHOIRET-UHFFFAOYSA-N	389.886	4.668	0	1	GJAF	
COc1ccc2c(SCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1	45245277	LSZYMWXOOBDCEC-UHFFFAOYSA-N	399.479	4.640	0	1	GJAF	
CC(C)(C)C(=O)N1c2ccccc2C[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1	58575925	DMCZRWIIWAPGMD-KRWDZBQOSA-N	391.298	4.936	0	1	GJAF	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	84690762	UXBMYULQEBHFFA-KXXKBDANSA-N	388.596	4.874	0	1	GJAF	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc(O)c2)C2=C(O)CCCC2=N1	103993674	XKYVSUABAAHGOZ-QFIPXVFZSA-N	389.451	4.944	0	1	GJAF	
Cc1nn(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)c1Cc1ccc(C(=O)O)cc1	167888895	RZYQFJJTYVZTQT-UHFFFAOYSA-N	399.372	4.669	0	1	GJAF	
COc1ccc(C(=O)C[C@H]2Oc3cc(O)ccc3C=C2c2ccc(O)cc2)cc1	299831449	ZBOJKRKLGUREQH-XMMPIXPASA-N	388.419	4.681	0	1	GJAF	
Cc1ccc(NC(=O)CSCCc2nc3cc(Cl)c(F)cc3[nH]2)cc1	586970533	MCWLSECNKZWBTQ-UHFFFAOYSA-N	377.872	4.578	0	1	GJAF	
COc1cc(/C=C\c2nc3cc(C(F)(F)F)cnc3[nH]2)ccc1Br	586976404	JKQCQJRLNUNTJH-HYXAFXHYSA-N	398.182	4.918	0	1	GJAF	
COc1cc(/C=C/c2nc3c(F)cnc(Cl)c3[nH]2)ccc1Br	586977452	OYLLLWOOFNEFHU-HWKANZROSA-N	382.620	4.692	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc2c1OC	587084313	YCDFAJWKKVOJSM-UHFFFAOYSA-N	393.830	4.741	0	1	GJAF	
Cc1cc(-c2nc3c(C(=O)O)cccc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1	587144285	HONRBWPMLVSRON-UHFFFAOYSA-N	390.370	4.741	0	1	GJAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3cccc(I)c3[nH]2)c1F	587151697	IGAWVFMTLPHLLG-UWVGGRQHSA-N	396.178	4.717	0	1	GJAF	
Fc1ccc(Oc2ccc(-c3nc4cnccc4[nH]3)cn2)c(Br)c1	587161659	ZSZONEFNLHIORW-UHFFFAOYSA-N	385.196	4.714	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3cccc(F)c32)[C@H]1c1ccc(F)cc1	587334956	NGQAKAJJODCNOM-JTHBVZDNSA-N	378.374	4.871	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC[C@H](C(=O)OCC)c3ccccc31)CC2=O	587483481	XBCJWNDIXGFFFR-FYSMJZIKSA-N	394.467	4.646	0	1	GJAF	
O=C1C[C@H](c2cccn2-c2ccc3c(c2)OCO3)Oc2c1ccc1c2CCCC1	587513884	VDEBWXXOLOUGNU-JOCHJYFZSA-N	387.435	4.791	0	1	GJAF	
CC[C@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587598484	BDZUJVMVPKUCED-NZQKXSOJSA-N	376.408	4.668	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc2ccccc2c1O	587607304	HSPXOGMJPXNITL-YKSBVNFPSA-N	384.387	4.954	0	1	GJAF	
COC[C@@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587704391	SWRIJXUEZQQEGX-ZMZPIMSZSA-N	398.703	4.666	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)ccc3nccn23)N1	587708143	XXFIXDJKPOVPQI-FVMDXXJSSA-N	394.675	4.513	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3c(F)ccc(F)c32)N1	587729258	GKDDQFDVVSZOEQ-DYBLOJMWSA-N	382.223	4.590	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H](N=O)[C@H]1CC[C@]2(C)C1(C)C	587738602	BSBBHZFUMDJHAF-PGLCVDEISA-N	395.316	4.909	0	1	GJAF	
COc1c(C)cccc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587804684	CDRFGTSCSWDAAO-BUXKBTBVSA-N	378.285	4.703	0	1	GJAF	
COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1SC	587848736	XREIFBSYECAJJS-YPMLDQLKSA-N	396.325	4.942	0	1	GJAF	
COc1ccc([C@@H](c2ccccc2)c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1	587931540	AKAQTILGKSJQLZ-MRXNPFEDSA-N	384.361	4.512	0	1	GJAF	
COc1ccc2c(c1)C[C@@H](c1nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]1)CC2	587947663	ZUSREUZANYGWCQ-KRWDZBQOSA-N	384.483	4.675	0	1	GJAF	
CCC[C@H]1CC(=O)C[C@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12	962949291	FFFBFHIFEGAZRJ-BTYIYWSLSA-N	395.465	4.721	0	1	GJAF	
O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CCCCCO)c2ccccc12	1772584533	SBNJVPBIYOLNDA-UHFFFAOYSA-N	380.532	4.503	0	1	GJAF	
O=C(CCc1ccc2c(c1)OCO2)NCc1ccc(-c2ccc(F)cc2F)cc1	1772604928	NVMCXORZDKCIMB-UHFFFAOYSA-N	395.405	4.610	0	1	GJAF	
CN1CCc2c(sc3nc(Cc4ccc(-c5ccccc5)cc4)nc(O)c23)C1	1772617221	AHPDGJWSSIBGGH-UHFFFAOYSA-N	387.508	4.643	0	1	GJAF	
CN(C)Cc1ccc(-c2cc3onc(-c4ccccc4Cl)c3c(=O)n2C)cc1	1857547109	WXMDAZVVTXLFMQ-UHFFFAOYSA-N	393.874	4.576	0	1	GJAF	
COc1c(C)c(OC(C)=O)c(Br)c2c1CC[C@@H](c1ccccc1)O2	2356300541	NYNYVKMKGHKHIG-HNNXBMFYSA-N	391.261	4.758	0	1	GJAF	
CC(=CCC[C@](C)(O)C=CCC(C)=CCOc1ccc2ccc(=O)oc2c1)CO	2356631047	NTLPDCDPGAQWJQ-XMMPIXPASA-N	398.499	4.534	0	1	GJAF	
COC(C)(C)[C@@H](O)CCC(C)=CCc1c(O)cc(CCc2ccccc2)cc1O	2356775733	AHHZLKKNPGFRPG-DEOSSOPVSA-N	398.543	4.938	0	1	GJAF	
CC(C)CN1CC2=C(CC[C@@H]3[C@]2(C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]23C)C1=O	2356786614	AZUGYDYPHNUFTF-QMUALULASA-N	387.564	4.889	0	1	GJAF	
COc1cccc(C(=O)CCCCN2CCN(c3ccc(Cl)cc3)CC2)c1	13804229	IIDSZIJSGYZPAQ-UHFFFAOYSA-N	386.923	4.524	0	1	GJAF	
COc1cc2ncc(C=O)c(Nc3cccc(Br)c3)c2cc1OC	13812993	ZCPJQXKRMPRGNF-UHFFFAOYSA-N	387.233	4.571	0	1	GJAF	
CN(C)C[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1	26006856	OVBJWAADALGYKQ-RUZDIDTESA-N	395.506	4.935	0	1	GJAF	
NC(=O)c1ccc(-n2c3c(c4ccccc42)C(=O)CCC3)cc1Nc1ccccc1	29047599	OHMGAWJISCMWBZ-UHFFFAOYSA-N	395.462	4.992	0	1	GJAF	
O=C1N(CCCCCOc2ccc(C(F)(F)F)cc2)CCN1c1ccncc1	29396062	YGUGQISGCGZYKP-UHFFFAOYSA-N	393.409	4.592	0	1	GJAF	
COc1ccc(CNC(=O)c2ccc(Oc3ccccc3C)cc2)cc1OC	38896167	ZDSGVOWCYJMLRQ-UHFFFAOYSA-N	377.440	4.735	0	1	GJAF	
CC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O	45317457	HGVBNYJGSACRNS-CYBMUJFWSA-N	398.841	4.615	0	1	GJAF	
CN1CCN(c2ccc(Nc3nccc4[nH]c(-c5ccccc5)cc34)cc2)CC1	82082411	CFVTWJQQZMXPEC-UHFFFAOYSA-N	383.499	4.725	0	1	GJAF	
Cc1cccc(C2=NN(C(=O)NC3CCCCC3)C[C@H]2Cc2ccccc2)c1	95578316	VYMYVFYIWQAGTQ-OAQYLSRUSA-N	375.516	4.916	0	1	GJAF	
CC1(C)CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3ccccc3F)C2=C(O)C1	103539323	NECRQLFCNBGYFA-CQSZACIVSA-N	380.345	4.744	0	1	GJAF	
O=C1OC[C@H](c2ccc(OC3CCCCC3)cc2)N1c1ccc2[nH]cnc2c1	116196162	NOIWGLSIDMKBAM-OAQYLSRUSA-N	377.444	4.972	0	1	GJAF	
O=C1OC[C@@H](c2ccc(OC3CCCCC3)cc2)N1c1ccc2[nH]cnc2c1	116196165	NOIWGLSIDMKBAM-NRFANRHFSA-N	377.444	4.972	0	1	GJAF	
O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(O)cc2)cs1	118593740	LHGZCIQTHRRGMJ-HXUWFJFHSA-N	394.496	4.648	0	1	GJAF	
COc1ccc2c(c1)CCC[C@H]2[C@@H](C)NC[C@@H](O)c1cccc(C(F)(F)F)c1	169309912	FCDDINLKSATBEN-XWRIVVANSA-N	393.449	4.846	0	1	GJAF	
Cc1c(Cl)ccc2nc(-c3csc(CNC(=O)OC(C)(C)C)n3)[nH]c12	587014753	YCZWOOPOIFNXTM-UHFFFAOYSA-N	378.885	4.673	0	1	GJAF	
Cc1c(Br)cc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2c1C	587052855	QAXSDWBOUMVXMY-CYBMUJFWSA-N	394.700	4.544	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3cccn3-c3ccc(Cl)cc3C)nc2c1OC	587066309	KXEDYTZCUBDVOM-UHFFFAOYSA-N	395.846	4.778	0	1	GJAF	
Fc1cccc(Cn2nnc(-c3nc4cc(Cl)c(F)c(F)c4[nH]3)c2Cl)c1	587161690	PKHGOCOOGLUALP-UHFFFAOYSA-N	398.175	4.594	0	1	GJAF	
C[C@]1(c2cccc(O)c2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336248	SUPPGMMIMGJNQN-DENIHFKCSA-N	382.362	4.650	0	1	GJAF	
C[C@@]1(CCc2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587353894	OCIWRVKFSUHDJA-UPVQGACJSA-N	392.426	4.987	0	1	GJAF	
Cc1nc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)s1	587372738	GDZUXVIQLLOGCU-RXVVDRJESA-N	383.444	4.879	0	1	GJAF	
CSc1cc(Br)ccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587409323	LLINILUTMMVODP-OAHLLOKOSA-N	378.291	4.768	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OCc4cccc(F)c4)cc1)[C@@H](C2)C3=O	587428370	MSCBYRVBSXOAAA-GBXCKJPGSA-N	390.410	4.902	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccc(F)cc1)(c1cccc(F)c1)[C@@H](C2)C3=O	587428774	PKFAVOYFKZCNAO-CVDCTZTESA-N	378.374	4.665	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCc3c(Br)cccc31)CC2=O	587458204	HPOOPLGLZQHCEV-HXUWFJFHSA-N	387.273	4.914	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OC(F)F)c(OC)c1)CC2=O	587466943	QWCVVTJOQXEZRH-NRFANRHFSA-N	392.398	4.835	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OC(F)F)c1	587553644	GCYAYAABHSLOGT-YLJYHZDGSA-N	384.334	4.697	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccnc2C(F)(F)F)N1	587719907	MAUKLWFERBUWJE-RMLUDKJBSA-N	389.190	4.626	0	1	GJAF	
CC(C)[C@]1(c2ccc(F)cn2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587729692	HLEIPGJWOXUINT-VOJFVSQTSA-N	381.264	4.556	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C)c3cc(F)ccc23)N1	587736467	VZKKZKGLBORTSF-APBUJDDRSA-N	391.259	4.843	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(N3CCCC3)c2)N1	587763911	AOYACNAUJCUKIX-XCLFUZPHSA-N	389.312	4.812	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H](C)n1ccc(C)n1	587860235	OXIQYZPGFSKQFU-LBPRGKRZSA-N	393.274	4.662	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@@](C)(c3ccc(Oc4ccccc4)cc3)c3cccc1c32	963022627	HGAPVXAZBLQRTN-NSYGIPOTSA-N	384.479	4.796	0	1	GJAF	
CCC[C@]1(c2cc3ccccc3oc2=O)c2c(F)cccc2C[C@H]2CCCN21	963108844	PLEGFEVSXUEIFV-KOSHJBKYSA-N	377.459	4.996	0	1	GJAF	
CC(=O)Nc1c([C@]2(C)c3c(F)cccc3C[C@H]3CCCN32)oc2ccccc12	963113237	SOKHKOUCJWKRKG-MWTRTKDXSA-N	378.447	4.814	0	1	GJAF	
CCC[C@H](C)COc1ccc([C@H](CO)NC(=O)CCCc2ccccc2)cc1	1772589806	AMNGROWXMQOIIG-CVDCTZTESA-N	383.532	4.674	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)c3)C2)cc1	1772600977	XVQXVSNZZJPBTI-XOBRGWDASA-N	392.421	4.560	0	1	GJAF	
CC(C)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O	1772651106	SNDDSFQHMKVOBS-FQEVSTJZSA-N	392.499	4.540	0	1	GJAF	
COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cc3cccc(F)c3)n2c1	169340172	XSNVMNYDWIBMBV-UHFFFAOYSA-N	378.378	4.657	0	3	GJAF	
CC[C@@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(Cl)cc1F	775806	HVNPWNQEYUKHIW-ABAIWWIYSA-N	396.890	4.568	0	1	GJAF	
Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2Cc1c(F)cccc1Cl	6917814	GXDUVIPMDABPRI-UHFFFAOYSA-N	381.838	4.551	0	1	GJAF	
C/C=C(/C)C(=O)O[C@H]1C=Cc2c(c(COC(C)=O)c3c(C)coc3c2OC)[C@H]1C	13300594	YKHZMXIZOWXAHP-PCEDJFSXSA-N	398.455	4.821	0	1	GJAF	
COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cnc(C)n32)c1OC	13441506	CFFRHGGTSWYEOG-UHFFFAOYSA-N	382.851	4.914	0	1	GJAF	
CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CC(=O)OCCCc2ccccc2)C1	13579469	HXKOFQYJBUCYAA-RBBKRZOGSA-N	385.935	4.941	0	1	GJAF	
COc1cc(C)cc2c1Oc1ccc([C@@H](O)CC(C)C)c(OC)c1C(=O)OC2	13892716	GQDGZJROZVGMME-INIZCTEOSA-N	386.444	4.554	0	1	GJAF	
O=C(N[C@@H]1CC[C@H](C(c2ccccc2)c2ccccc2)NC1)c1ccc(F)cc1	26397430	KKAXWZXIYUIQCI-DHIUTWEWSA-N	388.486	4.508	0	1	GJAF	
c1nc(CC2CCN(CCCOc3ccc(NC4CCCCC4)cc3)CC2)c[nH]1	28569607	RHHGOFGWHKEBMT-UHFFFAOYSA-N	396.579	4.878	0	1	GJAF	
c1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1	34613453	NCBGQRJCNZUAKT-UHFFFAOYSA-N	386.484	4.966	0	1	GJAF	
O=C(CSC1=NC2(CCCCC2)N=C1c1cccs1)NCc1ccccc1	46022206	VHWZJMYMDIVYGC-UHFFFAOYSA-N	397.569	4.659	0	1	GJAF	
COc1ccc(-c2ssc(=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1	59100766	WIHJNSLKEFWHSJ-UHFFFAOYSA-N	390.482	4.538	0	1	GJAF	
C[C@H]1[C@@H](c2ccccc2)c2cc3ccccc3nc2C(=O)C[C@H]1C(=O)N1CCCC1	66129494	GSHAAZLGGLATQR-PWAGRJGVSA-N	398.506	4.828	0	1	GJAF	
COc1ccc(-c2cc(-c3ccccc3)no2)c(OCCCN2CCCC2)c1	71281992	PNCFZTDLKBLHJY-UHFFFAOYSA-N	378.472	4.882	0	1	GJAF	
O[C@@H](CNc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)ncn1)c1ccccc1	103261215	XXIKUEQTEOBROE-KRWDZBQOSA-N	393.796	4.961	0	1	GJAF	
CC(=O)Oc1ccccc1CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1	145185113	STSDXVAFJXUREA-UHFFFAOYSA-N	396.443	4.691	0	1	GJAF	
COc1ccccc1C(=O)Nc1cc(NC(=O)c2cccc(C)c2)ccc1F	169340498	GYKCDMXNMNHDJA-UHFFFAOYSA-N	378.403	4.647	0	1	GJAF	
Cc1ccc(F)c(-c2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)c1	219764597	LIHBGEGIJJSYEH-QFIPXVFZSA-N	391.486	4.599	0	1	GJAF	
COc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)c3cccnc23)cc1	473166209	DUALPFLFAOZWGA-UHFFFAOYSA-N	390.464	4.711	0	1	GJAF	
Clc1c(-c2nc3c(Cl)cnc(Cl)c3[nH]2)ccnc1Br	587005634	NTFQNVDLXAFMRO-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
Cn1cc(-c2ncc(-c3nc4cc(C(F)(F)F)cc(Cl)c4[nH]3)s2)cn1	587022391	YQOPUNGYLPWXBG-UHFFFAOYSA-N	383.786	4.759	0	1	GJAF	
N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(Br)cc2[nH]1	587112445	HLAJWVNXGLDIRR-LBPRGKRZSA-N	384.199	4.587	0	1	GJAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3ccc(I)cc3[nH]2)c1	587161428	NTXVODMCOHKJRC-QWHCGFSZSA-N	378.188	4.578	0	1	GJAF	
C[C@@H](c1ccc(N(C)C)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1	587195803	NMTWQCNDYMBZNG-VIFPVBQESA-N	379.689	4.592	0	1	GJAF	
Cc1cccc2c1NCC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587343382	BRVDGMDBGPVEBO-XUZZJYLKSA-N	389.426	4.910	0	1	GJAF	
CCOC(=O)[C@@H]1Cc2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c2C1	587363351	RINASUFGMOITAH-HNNXBMFYSA-N	387.435	4.935	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc(Cl)ccc1Cl)([C@@H]1CCOC1)O2	587376205	QNRWRWOMQRINDM-MPBGBICISA-N	392.282	4.781	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccccc3[S@](C)=O)cc1)O2	587407616	AXQWJLBHYUDGQM-KMRXNPHXSA-N	391.492	4.688	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(F)ccc1NC(=O)OC(C)(C)C)[C@@H](C2)C3=O	587429475	UWOBQDVTIPKPAH-MGPUTAFESA-N	399.418	4.670	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CC4(CCCCC4)Oc4cc(O)ccc41)[C@@H](C2)C3=O	587452785	LNTYBUXRMNKRHD-MHECFPHRSA-N	392.451	4.529	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1Br)CC2=O	587456371	NTZQACOTXDEHCH-KRWDZBQOSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C(F)(F)F)cc1N)CC2=O	587464130	JDIBJNFENLXIEN-LJQANCHMSA-N	379.378	4.826	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1csc(-c3ccc(O)cc3)n1)CC2=O	587496704	SPDNMERADZBDSQ-IBGZPJMESA-N	381.453	4.880	0	1	GJAF	
O=C(O)CC[C@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587499482	JRCURFYCIGJYKW-JOCHJYFZSA-N	384.859	4.944	0	1	GJAF	
C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514905	QEKWIMJQCFWILA-NPMXOYFQSA-N	385.504	4.546	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C=COc1ccc(Cl)cc12	587551145	DTKIZFCAVUXUSJ-KNQAVFIVSA-N	392.794	4.809	0	1	GJAF	
C[C@]1(c2c(F)cc(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587554265	CSYDMQJGOSXGCG-GHTZIAJQSA-N	386.325	4.687	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C(F)(F)F)nc1	587557422	RNOOIJQVRFOXOQ-LPHOPBHVSA-N	387.313	4.509	0	1	GJAF	
COc1cc(C)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1	587601246	RQUHABBAUYMTGO-NFBKMPQASA-N	376.408	4.721	0	1	GJAF	
CC(C)(C)c1nc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cs1	587615111	VUCNYMMKMZYLKT-QFBILLFUSA-N	381.453	4.849	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(Br)c2)N1	587684961	WXHHRYUPANARGT-XXFAHNHDSA-N	399.101	4.974	0	1	GJAF	
CC(C)n1nc(C2CC2)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587764441	PZDITHRKHXKZKG-JEOXALJRSA-N	392.316	4.867	0	1	GJAF	
Cc1ccc2c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(O)[nH]c2c1	587805191	SHBDMUDIPZUETP-XTZNXHDOSA-N	389.268	4.707	0	1	GJAF	
Cc1cc2c(cc1C)[C@@]1(CCO2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587835810	QOROXEHCWLRPSX-RBZFPXEDSA-N	390.296	4.765	0	1	GJAF	
Fc1ccc2c(c1)C[C@H]1CCCN1[C@@]21CCc2sc(Br)cc21	963109720	PTRJQSWGUACLRW-ACJLOTCBSA-N	378.310	4.860	0	1	GJAF	
CCCCOc1c(-c2cc(OC)c(OC)c(OC)c2)oc2ccccc2c1=O	1772594335	WIVBLFCPXZICGQ-UHFFFAOYSA-N	384.428	4.665	0	1	GJAF	
Cc1ccccc1OCCc1ccc(CN2CCN(c3ccccc3)CC2)cc1	1857613614	WSKLKHOSCZFABH-UHFFFAOYSA-N	386.539	4.939	0	1	GJAF	
CC(C)C[C@H](N)c1csc(NC(=O)C(c2ccccc2)c2ccccc2)n1	61908535	PERNLGOUYMNFJX-SFHVURJKSA-N	379.529	4.960	0	3	GJAF	
COC1(OC)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]32)C1	13408427	WEMQGMZMEXLVDS-DVFOPUQSSA-N	378.553	4.950	0	1	GJAF	biogenic
COc1ccc(F)cc1-c1nc2c(N)cccc2n1Cc1c(F)cccc1F	13518678	VNESZIJPBBNCEX-UHFFFAOYSA-N	383.373	4.760	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@]1(C)CCC(C(C)C)=C[C@@H]1O2	15209969	IWJGCOAIVKYBPU-MBSDFSHPSA-N	386.488	4.825	0	1	GJAF	biogenic
O=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(F)cc3c(=O)c21	27087465	MTAUAWKHMHWPLS-LLVKDONJSA-N	375.321	4.599	0	1	GJAF	
C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43/C=C/Br)[C@@H]1CC[C@@H]2O	28570508	REWRFXZVVOUSFK-BEGAVBFQSA-N	381.354	4.560	0	1	GJAF	
CCN(CC)C[C@H]1CCCCN1C(=O)Cc1csc2ccc(Cl)cc12	29043258	MKHRIUVNMOCIPH-QGZVFWFLSA-N	378.969	4.820	0	1	GJAF	
CCCN1CCC2(CC1)Oc1ccc(F)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12	38147839	DQFDCTHXHPOSPZ-NRFANRHFSA-N	397.469	4.710	0	1	GJAF	
O=C(OCc1ccccc1)c1c(-c2ccccc2)ccn(Cc2ccccc2)c1=O	73168263	WUZFTMHFCMMMII-UHFFFAOYSA-N	395.458	4.921	0	1	GJAF	
CSCC[C@H](Nc1nc(-c2ccccc2)cs1)C(=O)NCc1ccccc1	82191896	DKCKZFRJOZKZMI-SFHVURJKSA-N	397.569	4.660	0	1	GJAF	
O=C1CCCCCCCCCC[C@@H](NS(=O)(=O)c2ccccc2)CCCO1	103207743	YEIALFAHRLERHN-LJQANCHMSA-N	395.565	4.572	0	1	GJAF	
O=C1[C@H]([C@@H](O)c2ccc(Oc3ccccc3)cc2)CCCN1Cc1ccccc1	103282689	BACTXILEMUXJMS-ZEQRLZLVSA-N	387.479	4.951	0	1	GJAF	
Cc1noc(C)c1-c1ccc2c(c1)[C@@](CCCN(C)C)(c1ccccc1)C(=O)N2	219461748	UPPHLHGRXCOSOL-XMMPIXPASA-N	389.499	4.538	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(=O)O)(c1ccc(Cl)c(Cl)c1)O2	587377574	XATAOIKWEHJJFD-IBGZPJMESA-N	394.254	4.610	0	1	GJAF	
COc1cc2cc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c(Cl)nc2cc1OC	587380900	XVOHSCNKRLXIKY-KRWDZBQOSA-N	398.846	4.503	0	1	GJAF	
CC[C@@]1(c2ccc(F)c(C(F)(F)F)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587421679	QXVJRLWSZUJUOT-KUHUBIRLSA-N	380.337	4.906	0	1	GJAF	
COc1cc2c3c(c1)OC(c1ccccc1F)(c1ccccc1F)[C@@H](C2)C3=O	587428506	ZXYRULXCDKHPEG-KRWDZBQOSA-N	378.374	4.665	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1c[nH]c4ccccc14)[C@@H](C2)C3=O	587437182	FIHMDZRWVIKLPG-UQBPGWFLSA-N	381.431	4.868	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(COc1ccc(-c4ccccc4)cc1)[C@@H](C2)C3=O	587439500	KMSVVSKMZCWATI-SQJMNOBHSA-N	386.447	4.947	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(OC(F)F)c1)CC2=O	587465691	JRXHFBGIKVEUFD-KRWDZBQOSA-N	378.371	4.661	0	1	GJAF	
O=C1C[C@@H](c2ccc(O)cc2OC(F)(F)F)Oc2c1ccc1c2CCCC1	587505660	MGXWFORVAUKICS-KRWDZBQOSA-N	378.346	4.876	0	1	GJAF	
O=C1C[C@H](c2c[nH]nc2-c2c(F)cccc2F)Oc2c1ccc1c2CCCC1	587506756	PBRMZQMXTVCRBZ-LJQANCHMSA-N	380.394	4.940	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OC(F)F)c1	587553632	GCYAYAABHSLOGT-FXAWDEMLSA-N	384.334	4.697	0	1	GJAF	
C[C@]1(CCc2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587571336	NAZVEOFBNBFEIM-NZQKXSOJSA-N	378.399	4.884	0	1	GJAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@@H]2N=O	587574498	XBLLPPMISYPULN-JDIIUROPSA-N	393.439	4.684	0	1	GJAF	
COc1c(C)cc(C)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587596943	XQUWHIFOVTXVHD-CVDCTZTESA-N	376.408	4.721	0	1	GJAF	
CC[C@H](C)c1ccc2[nH]c(CNC(=O)OCc3ccccc3)c(C(=O)OC)c2c1	587643016	QQBZBALDOYPLBZ-HNNXBMFYSA-N	394.471	4.894	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccnc2C(F)(F)F)N1	587720249	MAUKLWFERBUWJE-RTHLEPHNSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(N(C)C)CC(C)(C)C2)N1	587755371	NXMPBHPHGOKOHD-BLVKFPJESA-N	381.333	4.583	0	1	GJAF	
CCOc1ccc(OCC)c(-c2nc3c(Cl)c(Br)cnc3[nH]2)c1	587777609	BWIVAZNEJIUEOB-UHFFFAOYSA-N	396.672	4.838	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(O)c3ccoc3c2)N1	587828550	OGSPTORDLAZDLP-LZVRBXCZSA-N	376.225	4.664	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc3cccc(O)c3o2)N1	587828930	PBEWTOREUZBITH-APBUJDDRSA-N	390.252	4.838	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nc3ccccc3s2)N1	587854040	BDUBCQDRAQABNK-XTZNXHDOSA-N	391.309	4.996	0	1	GJAF	
O=C(O)c1ccnc(-c2cc(NCc3ccc(Br)cc3)ccc2O)c1	653738955	AKLBBPABHKTNRM-UHFFFAOYSA-N	399.244	4.527	0	1	GJAF	
CC1=C[C@H](C)[C@H]([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)[C@@H](C)C1	962707349	PQYTYXZXCXPBRT-BHOOOSSXSA-N	385.401	4.723	0	1	GJAF	
COc1ccc(C(C)C)cc1[C@@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962728716	FRCJDHAGDASKPJ-PKOBYXMFSA-N	377.406	4.554	0	1	GJAF	
Cc1ccc([C@@]2(c3ccc(C(C)C)cc3)NCCc3nc4ccccn4c32)cn1	962987183	UYDWAQKILGUKHG-RUZDIDTESA-N	382.511	4.599	0	1	GJAF	
COc1cc([C@@H]2c3ccsc3CCN2Cc2cccnc2)c(Cl)cc1O	963014496	TVRLSUGYXIIKCE-FQEVSTJZSA-N	386.904	4.658	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3cc(Cl)ccc3Cl)C2)cc1	1772585510	RSDAVVGUGALPFE-UGSOOPFHSA-N	393.314	4.848	0	1	GJAF	
CC1=C[C@H](CNC(=O)C2CC2)[C@@H](C(C)C)C[C@H]1Cc1nc2cccc(C)c2[nH]1	2356286580	GTGQDMHPXDOIIM-XUVXKRRUSA-N	379.548	4.795	0	1	GJAF	
CC[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccc(Oc2ccccc2)cc1	2356605182	WMZGLBPNDYEISB-BJLQDIEVSA-N	379.504	4.721	0	1	GJAF	
COC(C)(C)[C@H](O)CCC(C)=CCc1c(O)cc(CCc2ccccc2)cc1O	2356775734	AHHZLKKNPGFRPG-XMMPIXPASA-N	398.543	4.938	0	1	GJAF	
C[C@H]1C[C@@H](C)CN([C@@H](C(=O)NC2CCCCC2)c2ccnc3ccccc23)C1	195390377	IKYYEXASTCICNS-IEGUWTFLSA-N	379.548	4.703	0	3	GJAF	
COc1ccc([C@@H](CC(=O)c2cccs2)C(=O)c2ccc3c(c2)OCO3)cc1	1636184	PGAPSTGWAGXOEO-QGZVFWFLSA-N	394.448	4.725	0	1	GJAF	
COC(=O)N1CCC2(CC1)CCN(C(c1ccccc1)c1ccccc1)CC2	3955919	NSVRWUQZQQPFCJ-UHFFFAOYSA-N	378.516	4.720	0	1	GJAF	
CC1(C)C[C@@H](NCc2ccccc2)c2cc(C(=O)N3CCCCC3)ccc2O1	4665159	WPRHQFDJEQBWGM-OAQYLSRUSA-N	378.516	4.705	0	1	GJAF	
O=C(O)COc1cccc(Cn2cnc(-c3ccccc3)c2-c2ccccc2)c1	13727481	ODQQQZDBNJNHFH-UHFFFAOYSA-N	384.435	4.729	0	1	GJAF	
COc1ccc(OC)c([C@H]2Nc3ccccc3N=C3CC(C)(C)CC(=O)[C@H]32)c1	18141203	HWPGJRDKGWHACS-FCHUYYIVSA-N	378.472	4.948	0	1	GJAF	
COc1ccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1	29127952	JDMACDSDZWBSHO-UHFFFAOYSA-N	391.905	4.745	0	1	GJAF	
Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21	29129976	UUVMNPKFPGJBNX-UHFFFAOYSA-N	392.850	4.515	0	1	GJAF	
C[C@@H](CCc1ccc(OCc2ccccc2)cc1)NC[C@@H](O)c1ccccc1	34324626	WFCQJMDSCDIKAH-NBGIEHNGSA-N	375.512	4.910	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	36153136	WUGFIKOTIPKZNA-VDXARJMUSA-N	389.580	4.967	0	1	GJAF	
CC(C)c1cc(Nc2cccc(Cl)c2)ncc1C(=O)NCC1CCOCC1	38724118	UEYZJTDXAXRBSV-UHFFFAOYSA-N	387.911	4.758	0	1	GJAF	
C[C@@H](CNC(=O)c1cc2ccccc2[nH]1)c1cccc(C(=O)c2ccccc2)c1	53229926	NJEKXEFQQDMQQH-KRWDZBQOSA-N	382.463	4.932	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)NCc2ccccc2Cl)c(-c2ccccc2)n1	82133640	WZIHQTGWOGELLD-HNNXBMFYSA-N	394.906	4.937	0	1	GJAF	
Cc1ccc(NC(=O)Nc2ccc(Cl)nc2)cc1NC(=O)c1ccccc1	95562998	BJPDYOWAZISXCZ-UHFFFAOYSA-N	380.835	4.940	0	1	GJAF	
COc1ccc(-c2nn(-c3nc4cc(Cl)cc(Cl)c4o3)cc2C=O)cc1	103180433	CKEUTKAJQYCNCD-UHFFFAOYSA-N	388.210	4.808	0	1	GJAF	
Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4ccc(Cl)c(F)c4)c3C2)nc1	114994712	CNUGQOFQIIDDCR-AWEZNQCLSA-N	397.885	4.708	0	1	GJAF	
CC(C)CCNC(=O)c1ccc(NC(=O)N2Cc3cccc(Cl)c3C2)cc1	165772426	SNMXWPYHCIBZIA-UHFFFAOYSA-N	385.895	4.664	0	1	GJAF	
CC1CCN(CCCOc2ccc3c(c2)N(Cc2ccccc2)C(=O)CC3)CC1	169308746	XLOJJSMPIGMHSZ-UHFFFAOYSA-N	392.543	4.667	0	1	GJAF	
COc1nc(NCCc2ccc(F)cc2)nc(-c2cc3ccccc3s2)n1	206750689	PBYCGHARSQYKRC-UHFFFAOYSA-N	380.448	4.556	0	1	GJAF	
CC(C)S(=O)(=O)Nc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1	586947734	CPBPPDUWMCSIBY-UHFFFAOYSA-N	384.288	4.687	0	1	GJAF	
Fc1cc(F)c2[nH]c([C@@H](c3ccc(Br)cc3)N3CCCC3)nc2c1	586986415	XFMUPXQBQNTOQE-QGZVFWFLSA-N	392.247	4.789	0	1	GJAF	
Cc1nc2ccccn2c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586987783	GCMXTKRCBWJAFR-UHFFFAOYSA-N	377.403	4.775	0	1	GJAF	
Nc1ccc(-c2ccc3nc([C@H]4Cc5cc(Cl)ccc5O4)[nH]c3c2)cc1N	587079992	JJENZYLIPOHDKF-HXUWFJFHSA-N	376.847	4.724	0	1	GJAF	
COc1cc(F)ccc1-c1cccc(Cc2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1	587159202	MPWAUGBBYARFEB-QFIPXVFZSA-N	390.418	4.692	0	1	GJAF	
CCc1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1	587241076	YOYVCCACUAINMZ-KFCXZAFISA-N	399.535	4.680	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@](c2cccnc2)(C2CCC2)[C@H]1c1ccc(F)cc1	587333994	DJRPDBBMALFCBY-LADGPHEKSA-N	389.426	4.981	0	1	GJAF	
CCO[C@@H]1C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C12CCC2	587349982	CZUZWLVYOLFULL-QTEQDKRBSA-N	382.431	4.608	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccc(Br)s1)(C(C)C)[C@@H](C2)C3=O	587451693	LQRXZSUFFLTKDW-KPZWWZAWSA-N	393.302	4.818	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](/C=C\N(C)C)(c1cccc(Cl)c1)CC2=O	587458731	BRWHCURRPISUBB-SSSWZJSRSA-N	385.891	4.934	0	1	GJAF	
C[C@H](NC(=O)OC(C)(C)C)[C@@]1(C2CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587509460	HKYZBLGUBIHUKP-IZHWHUGBSA-N	399.531	4.983	0	1	GJAF	
O=C(O)c1ccccc1-n1cccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587511223	FIWACXVFZJEBOL-QFIPXVFZSA-N	387.435	4.761	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(F)c2ccoc12	587567211	CBDOSYRUVYYIKL-PGRDOPGGSA-N	376.339	4.980	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3ccc(Cl)cc32)N1	587702254	WDPZFHFIWPOBJG-MGNBDDOMSA-N	380.688	4.966	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn(C3CCCC3)c2)N1	587757649	HFRLMDHFUIPTES-VOJFVSQTSA-N	378.289	4.523	0	1	GJAF	
CC1CCN(CC(C)(C)[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1	587768241	LZCMFOAJMUAYCA-LIRRHRJNSA-N	397.376	4.922	0	1	GJAF	
Cc1cc(C)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587769091	NBOQDIDDFOHSNH-BUXKBTBVSA-N	377.301	4.706	0	1	GJAF	
Cc1ccc(-c2n[nH]cc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)o1	587789949	CBLXBWZFWWDGTP-XLFHBGCDSA-N	390.256	4.503	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC	587805619	GRUPNPGLSNVGCP-NSPYISDASA-N	394.284	4.537	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)c2ccccc2)N1	587811476	GLFMFZNECICKHH-BLVKFPJESA-N	376.269	4.611	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CO[C@H](C)c2ccccc2)N1	587812932	SMUJMHVYDSJPHF-QUJCMNEKSA-N	378.285	4.941	0	1	GJAF	
NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3ccc(N)cc23)c1	1857590310	XUIWOVFOWCORSF-UHFFFAOYSA-N	377.435	4.867	0	1	GJAF	
CCc1nc2cccnc2n1-c1ccc(CC(=O)Nc2ccccc2Cl)cc1	6900867	YDFJOQVSFWGPTF-UHFFFAOYSA-N	390.874	4.818	0	1	GJAF	aggregator
COc1ccc(-c2nc3c(c4c2C[C@@H](C)OC4)CN(CCC(C)C)CC3)cc1	7991983	WIMYFPKAIHZHDS-QGZVFWFLSA-N	380.532	4.623	0	1	GJAF	
CC(C)Oc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1	11634873	UAODRILRKZHNCW-UHFFFAOYSA-N	377.444	4.655	0	1	GJAF	
CCCCCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O	13527640	IYHFEEQPTBFYNK-VDQVFBMKSA-N	384.346	4.856	0	1	GJAF	
C[C@@](CO)(CCCCOCCC[C@@](C)(CO)c1ccccc1)c1ccccc1	28459706	SGKZCVICEDUAGP-DQEYMECFSA-N	384.560	4.854	0	1	GJAF	
CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1cccc(C)c1	28823162	JSUIRVYWNCMFRL-OAHLLOKOSA-N	381.925	4.525	0	1	GJAF	
CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(-c2ccccc2)s1	36176578	CTUJWOILGUOCNG-NPFVIJTESA-N	381.472	4.602	0	1	GJAF	
O=C1NC[C@H](c2ccccc2)C12CCN(C1(C3CCCC3)CCCCC1)CC2	38147584	SPHYUJYQSVBJNQ-JOCHJYFZSA-N	380.576	4.875	0	1	GJAF	
CC(C)(C)c1cn2c(n1)CN(C(=O)c1cccc(C(F)(F)F)c1Cl)CC2	95553094	FYCGDEGPPYXFOA-UHFFFAOYSA-N	385.817	4.509	0	1	GJAF	
CCN(CC)C(=O)[C@@H]1Sc2ccc(O)cc2-c2c1c1ccccc1n2CCF	96909186	FBAAYEDZAUPUGL-OAQYLSRUSA-N	398.503	4.999	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1ccc(N(C)C)cc1	104056578	JLHHSDCBZGLSBP-INIZCTEOSA-N	396.516	4.574	0	1	GJAF	
O=C1CC[C@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1	139147535	CMAUYGZSACSSCR-INIZCTEOSA-N	397.434	4.818	0	1	GJAF	
FC(F)(F)c1ccc(Nc2nccc3c2CCN(Cc2ccccc2)C3)cn1	143767122	LMZZUQWCIYBSKS-UHFFFAOYSA-N	384.405	4.797	0	1	GJAF	
CSc1cccc(N=c2[nH]c(-c3ccc4c(c3)NC(=O)CS4)cs2)c1	473086942	IXWLJARKLNKMQP-UHFFFAOYSA-N	385.539	4.742	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(C)c(C)c3[nH]2)cc1	586948748	MGWNPJWQXHROFR-UHFFFAOYSA-N	391.496	4.956	0	1	GJAF	
Nc1cc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c2cc1N	587015558	PNXYQKVVMYZILI-UHFFFAOYSA-N	376.272	4.825	0	1	GJAF	
FC(F)(F)c1cnc2[nH]c(-c3cc4cnccc4nc3C(F)(F)F)nc2c1	587116150	PXVQIVOUFWVPEP-UHFFFAOYSA-N	383.255	4.606	0	1	GJAF	
O=C(O)c1ccc(-c2cc(-c3nc4c(Cl)ccnc4[nH]3)ccc2F)cc1F	587138954	XOMUFBAMNLLYNV-UHFFFAOYSA-N	385.757	4.922	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1c(F)cccc1-n1cccn1)CC2=O	587466954	RBIFYONHPKBGJX-QFIPXVFZSA-N	380.419	4.550	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc2[nH]nc(Cl)c2c1	587551985	LZIQIKHEHOSPIW-XLIONFOSSA-N	392.798	4.625	0	1	GJAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccnc2ccccc12	587656778	NZKQDVROPVIVQX-UHFFFAOYSA-N	385.373	4.879	0	1	GJAF	
O=C([C@H]1C[C@H]1c1ccccc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587659939	LEGRPTJYINECRL-SFTDATJTSA-N	384.410	4.647	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)cc3c2OCC3)N1	587698367	NYNLVBFNEJMWOB-XYZCENFISA-N	396.687	4.800	0	1	GJAF	
CC(C)Oc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587796728	UXHSWTQHPVUFIY-HXPMCKFVSA-N	378.285	4.999	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3CCCC(=O)[C@@]3(C)CC2)N1	587816743	CJDHAUMJRXKPSD-OUWQEXSBSA-N	392.312	4.797	0	1	GJAF	
O=C(NCCC(c1ccccc1)c1ccccc1)c1coc(-c2ccccc2O)n1	653757052	CIUURYPCMWDULX-UHFFFAOYSA-N	398.462	4.999	0	1	GJAF	
COc1ccc2c(c1OC)[C@@]1(c3ccccc3-c3cc(F)ccc31)N(C)[C@@H](C)C2	962624164	DRHPDITYANQHBG-MQNRADLISA-N	389.470	4.992	0	1	GJAF	
CC(C)(O)[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1	1772592352	BZNALBIJBHYZPW-JCNLHEQBSA-N	384.911	4.791	0	1	GJAF	
O=c1c(Br)c(-c2ccc(N3CCCCC3)cc2)[nH]c2ccccc12	1772606836	SSILLTXAHIBEKZ-UHFFFAOYSA-N	383.289	4.948	0	1	GJAF	
COc1ccc(-c2nnc3ccc(-c4ccc5ncccc5c4)cn23)cc1OC	1857588722	YWJLBGRINIUMEQ-UHFFFAOYSA-N	382.423	4.629	0	1	GJAF	
COc1ccc(CCOc2ccc(CNc3cccc(C(=O)O)c3)cc2)cc1	1857600720	LBVMTHCFQAUNCE-UHFFFAOYSA-N	377.440	4.627	0	1	GJAF	
COc1ccc2oc(-c3cccc(-c4ccc5c(c4)OCO5)c3)c(O)c(=O)c2c1	1857608017	BEMXVBMHMPICQB-UHFFFAOYSA-N	388.375	4.570	0	1	GJAF	
CC1=C[C@H](CNC2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2[nH]1	2356644449	GILBSEJPUHJENU-ZVDOUQERSA-N	381.564	4.729	0	1	GJAF	
COC(=O)CCCCC[C@@H](C=CCCCCCCCOC(C)=O)OC(C)=O	2356668233	IHSQDIIMVYAHGK-HXUWFJFHSA-N	384.513	4.502	0	1	GJAF	
CCn1c(=O)c2cc(C(=O)Nc3cccc(C(C)=O)c3)sc2c2ccccc21	4939228	FENFMNGWGCXBAZ-UHFFFAOYSA-N	390.464	4.691	0	3	GJAF	
CC[C@H](CO)Oc1cc(NCc2ccccc2)c2ncn(C3CCCC3)c2c1	49088501	WGXYUMXKMNTQPP-LJQANCHMSA-N	379.504	4.913	0	3	GJAF	
COc1ccc2c(c1)c1c(n2CCN2CCCCC2)-c2cccc(OC)c2CC1	1651455	NYNROQHGLBJGON-UHFFFAOYSA-N	390.527	4.910	0	1	GJAF	
CC(C)Cn1cc(C(=O)NC2CCCCCC2)c2c3ccccc3n(C)c2c1=O	2466235	XVVQPIJXGSLRKT-UHFFFAOYSA-N	393.531	4.602	0	1	GJAF	
COc1ccc(-n2nnnc2C2(Nc3cccc(Cl)c3)CCCCC2)cc1	4568301	ZOVPHQGZNBPPMN-UHFFFAOYSA-N	383.883	4.596	0	1	GJAF	
CCC1=C(c2ccc(O)cc2)[C@H](C(=O)Nc2ccc(O)cc2)c2cc(O)ccc21	12353847	DGTIJKNUGFOLAI-HSZRJFAPSA-N	387.435	4.860	0	1	GJAF	
CC(C)S(=O)(=O)NC[C@@H](C)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1	13835079	DBDZAAXTSNZZAV-CQSZACIVSA-N	385.451	4.804	0	1	GJAF	
C[C@@H]1CC[C@H]2[C@@H](CCCCc3ccccc3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4	40475027	MPBSXQIDQGNTFQ-BMTBUKBJSA-N	384.516	4.856	0	1	GJAF	
O=c1oc2ccccc2cc1C1=NN(c2ccccc2)[C@H](c2ccc(O)cc2)C1	40915079	GNCCEJHCMKUIHD-QFIPXVFZSA-N	382.419	4.854	0	1	GJAF	
Cc1ncccc1Oc1ccc(NS(=O)(=O)c2csc3ccccc23)cn1	40934681	YHSNGKVPOMLPRA-UHFFFAOYSA-N	397.481	4.593	0	1	GJAF	
Cc1cc(NC(=O)c2ccco2)ccc1O[C@@H]1CCN(Cc2ccc(F)cc2)C1	45191629	NTECITTUYGQZGH-HXUWFJFHSA-N	394.446	4.633	0	1	GJAF	
O=C(NC1CC1)c1ccc(OC2CCN(CC3CCCCC3)CC2)c(Cl)c1	45373925	WJEHPGMLEPRMLN-UHFFFAOYSA-N	390.955	4.656	0	1	GJAF	
O[C@@H](CSc1ccccc1F)CN(Cc1ccccc1)Cc1ccccc1	84710470	AJDCFYXFMWJDPK-OAQYLSRUSA-N	381.516	4.981	0	1	GJAF	
CC(C)Sc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1ccncc1	100703337	HDYHXTJFSKKLHT-OAHLLOKOSA-N	396.516	4.928	0	1	GJAF	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccsc2)C2=C(O)CCCC2=N1	103940100	MBPSNYGOMVNHQS-LJQANCHMSA-N	379.485	4.898	0	1	GJAF	
C[C@H](c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1F)N(C)C	164988387	MMIPUESRMNRWKN-LLVKDONJSA-N	382.460	4.877	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](C[C@H](F)C4=CC(=O)NCC[C@@]43C)[C@@H]1CC=C2c1cccnc1	169275502	PXRJYFFQPYDPAK-KUUBTQIRSA-N	380.507	4.712	0	1	GJAF	
C[C@@H](Oc1ccc(Br)cc1)c1nnc(Nc2ccc(F)cc2)o1	169702766	CDGFKZFNANXOIV-SNVBAGLBSA-N	378.201	4.855	0	1	GJAF	
CC(=O)N[C@H](CSCc1ccccc1)c1nc2cc(Cl)c(Cl)cc2[nH]1	586974043	UESGBVANYJOKJW-QGZVFWFLSA-N	394.327	4.980	0	1	GJAF	
CCOC(=O)c1ccccc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586989167	ADEPKNCWCOIVNJ-UHFFFAOYSA-N	395.414	4.996	0	1	GJAF	
O=C1C[C@H](Cc2nc3ccc(Cl)cc3[nH]2)c2c(Br)cccc2O1	587004393	UJURWPUGPBGRGO-VIFPVBQESA-N	391.652	4.614	0	1	GJAF	
FC(F)(F)Oc1cccc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c12	587007713	PQLSYWQFFLNWTK-UHFFFAOYSA-N	397.154	4.767	0	1	GJAF	
FC(F)(F)c1nc(Cl)[nH]c2nc(-c3cc(Cl)nc4ccccc34)nc1-2	587084613	DMKVVCPIMKNHJP-UHFFFAOYSA-N	384.148	4.845	0	1	GJAF	
C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2N1	587126922	OTPSIOLZSCKFOY-MADCSZMMSA-N	389.303	4.753	0	1	GJAF	
COC(=O)c1cc2[nH]c(C3(Nc4ccc(C)cc4)CCCC3)nc2cc1OC	587237818	YJJBICALVJIKFT-UHFFFAOYSA-N	379.460	4.548	0	1	GJAF	
CC(C)(O)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587358557	WRPXWPAUUVIAKW-URXFXBBRSA-N	392.426	4.557	0	1	GJAF	
CC(=O)Oc1cc(Cl)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(Cl)c1	587374660	IQGGVIHDJVJUME-INIZCTEOSA-N	380.227	4.516	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CCCCc4ccc(Br)cc41)[C@@H](C2)C3=O	587416404	AKTRHLJSUHKGRN-LAUBAEHRSA-N	399.284	4.827	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1nc(-c4cc(C)ccc4C)cs1)[C@@H](C2)C3=O	587453159	VFUFAWNSSXLHJA-HRAATJIYSA-N	377.465	4.924	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(C(=O)O)[nH]c3ccc(Cl)cc13)CC2=O	587462219	ODFOZTSBXCLJEQ-QGZVFWFLSA-N	399.830	4.884	0	1	GJAF	
O=C1C[C@]2(Cc3ccc(Br)cc3C2)Oc2c1ccc1c2CCCC1	587496562	IHOMHEMWCMCWLR-OAQYLSRUSA-N	383.285	4.831	0	1	GJAF	
CC(C)(C)OC(=O)NCC1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3	587511113	JBHGMKREROUMCW-UHFFFAOYSA-N	399.531	4.984	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1CN1CCCC1	587512857	GAOGYUXJYNJODX-DEOSSOPVSA-N	391.511	4.876	0	1	GJAF	
CCOC(=O)[C@]1(c2ccc(SC)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587533390	STISFSDJZGFKJP-HSZRJFAPSA-N	396.508	4.711	0	1	GJAF	
CC(C)Oc1ncccc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587765354	CFFDIMOCCKDPRP-CWTRNNRKSA-N	393.300	4.568	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CCc2nc3ccccc3o2)N1	587778374	MOERCPUAXMFKIS-ZBEGNZNMSA-N	389.268	4.938	0	1	GJAF	
COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(C)c(C)c(Br)cc3[nH]2)cc1	587786840	RUIOXPPYHFMMQN-LSDHHAIUSA-N	399.288	4.886	0	1	GJAF	
CCC(=O)Oc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587810763	LOKAWANXWMQJIG-WYRIXSBYSA-N	392.268	4.527	0	1	GJAF	
Cc1cc(C)cc(C(=O)[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587815358	LUISUCYUZZZMCC-XIKOKIGWSA-N	376.269	4.663	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3cccc(O)c3o2)N1	587828936	PBNSEWAZNIYGEF-GIGQVBGESA-N	390.252	4.838	0	1	GJAF	
COc1ccc2c(c1)C[C@@H](c1nc3ccc(F)c(Br)c3[nH]1)CC2	587936310	BRIYBGLXLHMPEP-NSHDSACASA-N	375.241	4.746	0	1	GJAF	
Cn1nc(-c2ccccc2)cc1[C@@H]1c2cccc(F)c2CCN1[C@@H]1CCSC1	962718276	XVASUTHDWJJAKL-HXOBKFHXSA-N	393.531	4.679	0	1	GJAF	
O=C(Nc1ccc2nc(-c3ccc(F)c(F)c3)sc2c1)N1CC[C@H](F)C1	1772585912	GUHYEICXFRBWKL-NSHDSACASA-N	377.391	4.817	0	1	GJAF	
CC[C@H]1CN(Cc2ccccc2)c2cc(-c3cnc(C)cn3)ccc2N1C(C)=O	1857640014	ZMMRLWSKMGPWLJ-NRFANRHFSA-N	386.499	4.604	0	1	GJAF	
CCOCc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CC(C)(C)CC2	1857759709	ASOQEFMHEBJJIW-UHFFFAOYSA-N	388.939	4.660	0	1	GJAF	
COC(=O)c1ccc(Br)cc1N1C=Cc2c([nH]c3ccccc23)C1	2356815048	CODWNVNLWXFFCR-UHFFFAOYSA-N	383.245	4.708	0	1	GJAF	
CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@H](CC)[C@H](C)C(=O)O)cc1	13756196	PEKLLUDLYFSROW-QFBILLFUSA-N	379.504	4.873	0	1	GJAF	
Fc1ccc(-c2nnc(Cl)c3ncn4nc(-c5ccccc5)cc4c23)cc1	64446492	ZYEZRNCDYUXUBA-UHFFFAOYSA-N	375.794	4.799	0	1	GJAF	
CC1(C)CCC(NCc2ccc(N3CCCc4cc(C(N)=O)ccc43)cc2)CC1	66058792	QCELLVWEWPFFJJ-UHFFFAOYSA-N	391.559	4.928	0	1	GJAF	
CCCCCOc1cc(C(=O)OC2C[C@H]3CC[C@H](C2)N3C)c2ccccc2n1	100643288	PCOMLXZNQJJKOS-IAGOWNOFSA-N	382.504	4.586	0	1	GJAF	
CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC(C)C)cc3)oc2c1	168645140	NHFDBDGQWBFYDE-AWEZNQCLSA-N	377.444	4.532	0	1	GJAF	
O=N[C@H]1CCc2cc(-c3cc(CN4CCOCC4)oc3-c3ccncc3)ccc21	169686189	LMSIQLBHZSSPIK-QFIPXVFZSA-N	389.455	4.595	0	1	GJAF	
CCc1cnc(N2CCC(CCCNc3ccc4c(O)coc4c3)CC2)nc1	169727982	RDYIDUIRYJCALX-UHFFFAOYSA-N	380.492	4.600	0	1	GJAF	
C[C@H](NC(=O)N1C(=O)C[C@H]1Sc1ccccc1)c1cccc2ccccc12	299860547	GTFVRRNQXKKYRS-YCRPNKLZSA-N	376.481	4.961	0	1	GJAF	
Cc1ccc([C@H](C)[C@@H](O)c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1	586886247	FMHKLZMFIFLFGW-ZUZCIYMTSA-N	385.336	4.758	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cccc(Br)c2[nH]1	586915859	ITOUCPKARYOWKI-ORAYPTAESA-N	385.261	4.542	0	1	GJAF	
Cc1cc(F)c2[nH]c(-c3ccccc3CS(=O)(=O)c3ccccc3)nc2c1	586921799	MXYXUGNSEAARCE-UHFFFAOYSA-N	380.444	4.651	0	1	GJAF	
COc1ccc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1	586960956	REYDBGAEMWAAOF-HHHXNRCGSA-N	376.481	4.610	0	1	GJAF	
CCCn1cnc2cc(-c3nc4ccc(Cl)nc4[nH]3)cc(Br)c21	587004705	ZEVNRZAKXKLOEB-UHFFFAOYSA-N	390.672	4.801	0	1	GJAF	
Clc1cc(Cl)c2nc(-c3cccn4c(Br)cnc34)[nH]c2c1	587006295	DEWHPCFWYSMITF-UHFFFAOYSA-N	382.048	4.947	0	1	GJAF	
N=C(N)c1ccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1	587159617	QZAYFWSRXBFZSN-LJQANCHMSA-N	394.837	4.808	0	1	GJAF	
Fc1cc(Br)cc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1	587161019	JQMHUGNNVOGESC-UHFFFAOYSA-N	395.541	4.545	0	1	GJAF	
Oc1c(Br)ccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc12	587232367	RQMBREUTDNVHSM-UHFFFAOYSA-N	398.260	4.581	0	1	GJAF	
Cc1cc(C)c2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)nc2c1	587238096	ASSNTBCFNWBAOI-OMXJDXKCSA-N	399.535	4.735	0	1	GJAF	
COc1cc(OC)c2[nH]c(-c3cc4ccccc4cc3NC(=O)C(C)C)nc2c1	587247688	QIVQLQZNZKLEQV-UHFFFAOYSA-N	389.455	4.995	0	1	GJAF	
COC(=O)[C@H](C(C)=O)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1	587362226	HBKQTMYWGQZMMA-HXUWFJFHSA-N	389.407	4.502	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCc3ccccc3)cc1O)O2	587398203	DBQVOBHMZXJRFV-QFIPXVFZSA-N	375.424	4.568	0	1	GJAF	
O=C(O)CC[C@@]1(c2ccc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587503318	GGTDQZSTPIKVAL-QFIPXVFZSA-N	386.394	4.569	0	1	GJAF	
CC(=O)c1cc(C(C)=O)cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587522538	IUEUPJMFYSWPQL-XMMPIXPASA-N	376.452	4.851	0	1	GJAF	
O=C1C[C@](c2ccccc2)([C@H]2CC[C@@H](C(=O)O)C2)Oc2c1ccc1c2CCCC1	587528596	CKJBVYZNNKZNKZ-MIAKESKMSA-N	390.479	4.927	0	1	GJAF	
COc1ccc(Cl)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587540755	BPTPDRJEQNRQKW-RXVVDRJESA-N	382.799	4.757	0	1	GJAF	
COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl	587543580	LBGUZUWMBGJONQ-RXVVDRJESA-N	382.799	4.757	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(C(F)(F)F)n1	587555939	MSBCQYWSWLUVLX-LPHOPBHVSA-N	387.313	4.509	0	1	GJAF	
Cc1cc(C)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1CO	587606731	FSRJYCPSIXMMSA-XUZZJYLKSA-N	390.435	4.513	0	1	GJAF	
O=C(Nc1ccc2c(c1)OCCO2)c1c(-c2ccccc2)[nH]c2cc(F)ccc12	587636076	YZKYJCVWKTYOBI-UHFFFAOYSA-N	388.398	4.998	0	1	GJAF	
COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(C)c(C)c(Br)cc3[nH]2)cc1	587786836	RUIOXPPYHFMMQN-HUUCEWRRSA-N	399.288	4.886	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2sc(Cl)nc2Cl)N1	587853807	RTALQZQZKMOCOZ-GPXNAGAYSA-N	396.112	4.975	0	1	GJAF	
CCc1nc(C)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)s1	587854381	TWLUFWOYUYAOAL-VVVCHXIZSA-N	383.330	4.713	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ccc2c(C)cc(C)c(O)c2n1	587871922	PZVJKFFTAHEVOJ-UHFFFAOYSA-N	377.419	4.948	0	1	GJAF	
FC(F)(F)c1ccc2c(c1)C1(CCOCC1)CN[C@H]2c1scnc1Cl	962955256	KTUSJQJRHOYJCC-CYBMUJFWSA-N	388.842	4.556	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CCCC(=O)O)(c2cccc(F)c2F)N1	962956770	NLEHUOIMKYMAGV-LFVRLGFBSA-N	398.453	4.869	0	1	GJAF	
O=C(Nc1ccc(-c2cccc(Cc3nnc(O)c4ccccc34)c2)cc1)C1CC1	1857597743	NXRHNBGPCKWDPS-UHFFFAOYSA-N	395.462	4.942	0	1	GJAF	
Clc1ccc(CCN2CCN(c3nsc4ccccc34)CC2)cc1Cl	1857753724	IWHKEAOARZJLDH-UHFFFAOYSA-N	392.355	4.968	0	1	GJAF	
COc1ccc(-c2cc(Oc3ccccc3)ccc2COC2CN(C#N)C2)cc1	1911575195	IQWAOZKOMILBHW-UHFFFAOYSA-N	386.451	4.836	0	1	GJAF	
O=C1NC[C@@H](c2ccccc2)C12CCN([C@@H]1CCCC[C@@H]1c1ccccc1)CC2	13982638	MMAYPVADBNWURJ-TZRRMPRUSA-N	388.555	4.709	0	1	GJAF	
CC(=O)N1c2ccccc2S[C@@H]1c1cc(Cl)ccc1OCCCN(C)C	28008629	QYQXUHKEIVDOGH-HXUWFJFHSA-N	390.936	4.828	0	1	GJAF	
CCOc1cccc(C2(N3CCN(Cc4ccccc4)CC3)[C@H]3CC(C)C[C@@H]32)c1	101685240	SBNRJNNLQXJARV-XCRGSVSZSA-N	390.571	4.774	0	1	GJAF	
COc1ccc(OC)c(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)c1	103225142	PGGSIXVEVLPEAI-UHFFFAOYSA-N	390.439	4.931	0	1	GJAF	
O=C(Nc1ccc(-c2c[nH]c(=O)c3ccccc23)cc1)N1Cc2ccccc2C1	166805542	LQFVEFNWGDBTTP-UHFFFAOYSA-N	381.435	4.743	0	1	GJAF	
Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2C(F)(F)F)nc(Cl)n1	299836308	NBRMGSKUAYPWGT-UHFFFAOYSA-N	383.679	4.728	0	1	GJAF	
CCOc1cc(/C=C\c2nc3cncc(C)c3[nH]2)cc(Br)c1OC	586977461	GWFXUQJGNNNACT-WAYWQWQTSA-N	388.265	4.607	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1	587052188	YDEWHRWSBWWXRK-VXGBXAGGSA-N	395.311	4.934	0	1	GJAF	
Fc1cc2[nH]c(/C=C/c3c(F)c(F)c(F)c(F)c3F)nc2cc1-n1cccn1	587135415	ZRGXBMCCGFESNW-NSCUHMNNSA-N	394.278	4.754	0	1	GJAF	
COc1cc2nc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)[nH]c2cc1C	587162644	HEIKSZRQVGYCNW-UHFFFAOYSA-N	375.403	4.938	0	1	GJAF	
Fc1cc(F)c2[nH]c(-c3cc(I)ccc3Cl)nc2c1	587183592	ZAUIWSBNQFAEHT-UHFFFAOYSA-N	390.558	4.766	0	1	GJAF	
CC(=O)N[C@@H](Cc1nc2ccc(OCc3ccccc3)cc2[nH]1)c1ccc(C)cc1	587216481	BYVWXFYEARZLRR-QHCPKHFHSA-N	399.494	4.870	0	1	GJAF	
C[C@@]1(c2ccc(F)cc2N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587336440	QFFKYEBINUEOMI-IRLDBZIGSA-N	381.378	4.527	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c[nH]c4c(C)c(Br)ccc14)[C@@H](C2)C3=O	587412674	JRNBBPGITCIXKC-RNODOKPDSA-N	398.256	4.736	0	1	GJAF	
CC[C@]1(c2cc(F)cc(C(F)(F)F)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587418814	CZBLBRRINWYLOR-DNVCBOLYSA-N	380.337	4.906	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(C)nn(CC(C)C)c1Cl)CC2=O	587459541	CYSFOAKDHCLMOS-QGZVFWFLSA-N	376.884	4.866	0	1	GJAF	
COc1cccc([C@@]2(c3cccnc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587514122	GPORVSZMDHGMKX-RUZDIDTESA-N	385.463	4.878	0	1	GJAF	
COc1ccc([C@@H]2C[C@]3(CCO2)CC(=O)c2ccc4c(c2O3)CCCC4)cc1	587535136	IVMTWSBKHIENER-UPVQGACJSA-N	378.468	4.830	0	1	GJAF	
CC1(C)COC2(C[C@@H]3C[C@@]4(CC(=O)c5ccc6c(c5O4)CCCC6)C[C@@H]3C2)OC1	587535823	OGRHYUONKJUZDT-MRSFGVLCSA-N	396.527	4.859	0	1	GJAF	
Cc1cc(O)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl	587544791	NYSTVTBWGZDPGP-WIYYLYMNSA-N	382.799	4.763	0	1	GJAF	
C[C@]1([C@H]2C[C@@H]2c2cccs2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587615044	VECOXXRHZGLJAJ-OFFWNCNGSA-N	378.449	4.978	0	1	GJAF	
Cc1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2N2CCCCC2)cc(C)c1O	587651399	SIGVRVXAEMOIJW-UHFFFAOYSA-N	398.528	4.551	0	1	GJAF	
Cc1c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C(C)(C)C	587762093	DGEVOKLWMRBEFV-WYRIXSBYSA-N	394.332	4.646	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn(C3CCCCC3)c2)N1	587762715	ZSZVBYGVSRAHMO-HXPMCKFVSA-N	392.316	4.914	0	1	GJAF	
Cc1nc2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2o1	587777176	FVGNLPPEPQOAIH-LZVRBXCZSA-N	375.241	4.661	0	1	GJAF	
CCC[C@@H](CC1(c2nc3ncc[nH]c-3n2)CCCC1)C(=O)OCc1ccccc1	587782408	UAQQOBXKKRCTGS-SFHVURJKSA-N	392.503	4.666	0	1	GJAF	
C[C@@H]1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@H]3CC[C@@]2(C)[C@]12CC[C@]1(CCOC1)O2	618001845	QETHKRDIJLVIMV-MRDUNHSUSA-N	378.553	4.699	0	1	GJAF	
COc1cc2ccccc2cc1[C@H]1c2c(ccc(OC)c2OC)C[C@H](C)N1C	962627135	ORBYEBRCNPFQMD-WNSKOXEYSA-N	377.484	4.831	0	1	GJAF	
FC(F)(F)Cc1ncc([C@H]2c3ccsc3CCN2Cc2cccnc2)s1	962997645	RKTDDPXWDAYGFB-QGZVFWFLSA-N	395.475	4.852	0	1	GJAF	
Cc1cc2c(cc1O)[C@]1(CCCCC[C@@H]1c1ccc(Cl)cc1)N[C@H](C(=O)O)C2	963526861	PAAWMWPWMIWXAY-QMHWCDLVSA-N	399.918	4.896	0	1	GJAF	
COc1ccc(-c2ccc(C(N)=O)cc2)cc1OCCCCc1ccccc1	13745211	JRQHRAVQASMXQD-UHFFFAOYSA-N	375.468	4.863	0	1	GJAF	
NC(=O)c1ccccc1NC(=O)c1ccc(Oc2ccc3ccccc3c2)cc1	27329045	HVUBAYVRXYHNLW-UHFFFAOYSA-N	382.419	4.983	0	1	GJAF	
C[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccccc2)cc1	28820496	DWEAPADYEUHUCQ-KRWDZBQOSA-N	390.508	4.744	0	1	GJAF	
Cc1cccc2cc(CN3CCN(C(=O)Nc4ccccc4)CC3)c(Cl)nc12	38268106	RKUKDXDODIRJSH-UHFFFAOYSA-N	394.906	4.546	0	1	GJAF	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)OC1C[C@@H]2CC[C@@H](C1)N2Cc1ccccc1	100801152	MTFLJVGKZMUMAM-UXPWSPDFSA-N	399.918	4.846	0	1	GJAF	
CCC/C=C1\OC(=O)C2=C[C@@H]3CC[C@]21[C@@]1(OC(=O)C2=C1CCC=C2)[C@H]3CCC	104025014	DZMFTLLDUYBHLI-LCRJVIHPSA-N	380.484	4.922	0	1	GJAF	in-man
CN(C)CCc1cccc2[nH]c(-c3nc(CC[C@@H]4C[C@H]5CC[C@H]4C5)no3)cc12	253640332	ZEPVJPZDZWBOCS-RYQLBKOJSA-N	378.520	4.691	0	1	GJAF	
O=C(CCCCCOc1c(F)cccc1F)Nc1ccnc(C(F)(F)F)c1	299863107	KQOAJQAXXGJNLG-UHFFFAOYSA-N	388.336	4.957	0	1	GJAF	
CC(C)CCOc1cc2nc([C@@H]3CC(=O)OC3(C)C)[nH]c2cc1Br	586906781	QUPXFURKXDSUHA-NSHDSACASA-N	395.297	4.559	0	1	GJAF	
Clc1cncc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12	586984580	HAQXBKRGWXAJHU-INIZCTEOSA-N	391.700	4.559	0	1	GJAF	
O=C(O)CCCCCCc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586991073	QWBZPXPRPLWGKW-UHFFFAOYSA-N	375.424	4.729	0	1	GJAF	
COC(=O)c1ccc2nc(Cc3cccc(-c4ccc(F)cc4OC)c3)[nH]c2c1	587158745	HHMFILBCFPRQCG-UHFFFAOYSA-N	390.414	4.755	0	1	GJAF	
Cc1cc2[nH]c(Cc3csc4nc(-c5ccc(F)cc5)cn34)nc2c(C)n1	587165730	BCFOSEGHLFYNPM-UHFFFAOYSA-N	377.448	4.681	0	1	GJAF	
CCCCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587338074	CEXNSRCUGDOBGS-OAQYLSRUSA-N	383.463	4.525	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(-c3ccc(F)cc3)nc3ccccn13)O2	587385045	QWYBCPWZKJMWAJ-LJQANCHMSA-N	387.414	4.738	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)(C1(O)CCCCC1)CC2=O	587491849	WDRHZRXIQZODAN-XMMPIXPASA-N	380.484	4.901	0	1	GJAF	
CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(CC)c1O	587610622	QVSDFEROPXAUBS-YKSBVNFPSA-N	390.435	4.926	0	1	GJAF	
COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1SC	587613275	NUGQWPRSBRZZAA-DENIHFKCSA-N	394.448	4.826	0	1	GJAF	
Cc1cccnc1[C@]1(C(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587767932	BUZLXNYRNQIEBQ-ORAYPTAESA-N	377.301	4.725	0	1	GJAF	
COc1cc(C)c(CC[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1	587768523	DFZFCAWCDUGMJQ-LRDDRELGSA-N	393.300	4.508	0	1	GJAF	
COc1ccccc1C1CC2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12	587805967	HBWQADJLPMQQNL-LUSRGHSKSA-N	390.296	4.904	0	1	GJAF	
CC(=O)c1ccccc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587816109	UMSAWCISGMAYET-WLRWDXFRSA-N	376.269	4.589	0	1	GJAF	
Cc1ccccc1-c1ccc(Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1	587958655	DRWUFYJUSDXBKN-UHFFFAOYSA-N	397.522	4.961	0	1	GJAF	
Cc1c(F)ccc2c1[C@@H](c1ccc3c(c1)N(C(=O)OC(C)(C)C)CC3)NCC2	962090957	JQOPCXDUDJFZOG-OAQYLSRUSA-N	382.479	4.667	0	1	GJAF	
COc1ccc(-c2nc(O)c3ccccc3n2)cc1OCc1ccc(F)cc1F	1772588565	DLMPFZBAGLSBTR-UHFFFAOYSA-N	394.377	4.868	0	1	GJAF	
Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3cc(O)ccc3[C@@H]2C)c1C	2005353	FEOTVFZHCHZXJX-HNNXBMFYSA-N	378.451	4.805	0	1	GJAF	
O=c1cc(N2CCOCC2)oc2ccc(-c3ccccc3-c3ccccc3)cc12	13677083	RYQNUEMYQYWYOR-UHFFFAOYSA-N	383.447	4.964	0	1	GJAF	in-vivo
CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H]2[C@@H]1CC[C@@H](C(C)=C1CCCC1(C)C)C2(C)C	15119666	KPMIZZYWCUSJAL-BWUHRYBWSA-N	392.536	4.990	0	1	GJAF	biogenic
CC(C)NC(=O)O[C@H]1c2ccccc2-c2ccc(OCCN3CCCCC3)cc21	26641498	IEQMRYKRBDKLNG-QHCPKHFHSA-N	394.515	4.756	0	1	GJAF	
COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)c(Cl)cc1O	28881895	ZRDHWLDWIRMGJH-UHFFFAOYSA-N	392.952	4.516	0	1	GJAF	
CCCCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	45336975	ROMGDNPTGDLHKM-UHFFFAOYSA-N	396.439	4.668	0	1	GJAF	
O[C@@H]1CCc2cccc(Nc3ncc(-c4ccc(N5CCCC5)cc4)o3)c2C1	53226414	ORCYDOBFEGCYAW-LJQANCHMSA-N	375.472	4.535	0	1	GJAF	
Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ccc2n1Cc1nnn[nH]1	73195939	IHWBEKKAAGZHBT-UHFFFAOYSA-N	390.299	4.969	0	1	GJAF	
O[C@H](c1cccs1)c1nnc(Nc2cc(C(F)(F)F)ccc2F)s1	82078435	MIFXWKHAYPWDBD-LLVKDONJSA-N	375.372	4.583	0	1	GJAF	
Cc1cnc(-c2cnc(NCc3ccccc3F)nc2-c2ccc(F)cc2)o1	82164901	HXZZUWADOXDGID-UHFFFAOYSA-N	378.382	4.997	0	1	GJAF	
CCC(CC)c1nc2c(NCc3ccc(C)cc3)ncnc2n1C[C@@H]1CCCO1	82179378	QIHHTPAIAZPLMJ-IBGZPJMESA-N	393.535	4.829	0	1	GJAF	
CCN1C(=O)N(C2CCN([C@@H]3CC[C@H]4CCCC[C@@H]4C3)CC2)[C@@H]2CCCC[C@H]21	95607787	AEGKEQPSPQTHKK-VYFVWBTQSA-N	387.612	4.878	0	1	GJAF	
N#Cc1ccc2c(c1)CN(C(=O)Nc1ccc(NC(=O)CC3CCCC3)cc1)C2	166592389	HPDHUCQTLSRJMK-UHFFFAOYSA-N	388.471	4.625	0	1	GJAF	
Nc1nc(Nc2ccccc2)nc2c1C[C@@H](c1c(Cl)cccc1Cl)CN2	299827615	POBHMWLOTYQQNV-LLVKDONJSA-N	386.286	4.861	0	1	GJAF	
O=c1ccc2cc(-c3nc4c(Cl)cc(Br)cc4[nH]3)ccc2o1	586916669	RDPGXCUJEOHOCR-UHFFFAOYSA-N	375.609	4.752	0	1	GJAF	
Nc1c(F)cc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc1F	587134406	FPWSUFQTYPSMPW-UHFFFAOYSA-N	392.125	4.872	0	1	GJAF	
Fc1cc2[nH]c(-c3ncc(Br)cc3F)nc2cc1C(F)(F)F	587154889	FMWPYHUAUZIVIA-UHFFFAOYSA-N	378.098	4.684	0	1	GJAF	
C[C@]1(c2ccc(F)c(N)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328706	BYMMGLHMIQGAOG-RBBKRZOGSA-N	381.378	4.527	0	1	GJAF	
COc1ccc2c(c1)CC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587354603	VHZDNQRWVMJPBU-LADGPHEKSA-N	390.410	4.741	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccccc1-c1cccc(C(=O)O)c1)O2	587407323	IFIIHYRXZAUMFH-DEOSSOPVSA-N	387.435	4.823	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(COc4ccccc4C)o1)[C@@H](C2)C3=O	587452631	FYHCSKCABHROCQ-SBUREZEXSA-N	376.408	4.664	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccn1-c1nc(C)cc(Cl)n1)CC2=O	587461294	LYUYMKQBTUQFBN-SFHVURJKSA-N	397.862	4.594	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCC)([C@@H](C)NC(=O)OC(C)(C)C)CC2=O	587471552	SZFLGHGVMKDOPT-JLCFBVMHSA-N	391.508	4.762	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnc(-c3cccc(OC)c3)nc1)CC2=O	587487484	FWGSSLKTYJCGMK-OAQYLSRUSA-N	390.439	4.517	0	1	GJAF	
COC(=O)c1ccc2c([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c2c1	587528159	XPTLYAMARQMQMM-DEOSSOPVSA-N	389.451	4.714	0	1	GJAF	
Cc1ccc2c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn(C)c2c1	587580014	WPFRQWHXOZUXOW-XUZZJYLKSA-N	385.419	4.895	0	1	GJAF	
Cc1cccnc1[C@@]1(C(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589606	VXSTWDYSOQHPQX-CVDCTZTESA-N	375.424	4.609	0	1	GJAF	
C[C@]1([C@H]2C[C@@H]2c2cccs2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587615045	VECOXXRHZGLJAJ-RMVFTWNNSA-N	378.449	4.978	0	1	GJAF	
CC[C@@]1(c2ccnc(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587706259	PGVYNLLWUIOVSI-BTDLBPIBSA-N	383.692	4.824	0	1	GJAF	
CC(C)n1nc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C1CC1	587766855	XOKPNQNWIJDTQL-JEOXALJRSA-N	392.316	4.867	0	1	GJAF	
COc1ccc(CCCc2nc3cc(Br)cc(C)c3[nH]2)cc1OC	587925664	GCSMBBQUWBAMSF-UHFFFAOYSA-N	389.293	4.826	0	1	GJAF	
O=C1N(Cc2ccccc2)c2ccccc2[C@]12Nc1ccccc1-n1cccc12	653691253	PYTBVOHTYWWGMY-RUZDIDTESA-N	377.447	4.693	0	1	GJAF	
O=C(O)CSC[C@]1(c2ccccc2)NCCc2cccc(-c3ccccc3)c21	962670462	RGRBVULMPJYYRY-XMMPIXPASA-N	389.520	4.561	0	1	GJAF	
CC[C@@]1(C[C@@H]2CCCO2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962952293	GNUGVFDQBQRRDS-YWZLYKJASA-N	383.454	4.531	0	1	GJAF	
CN(C)CCCN(C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	1857543298	FMTFZYKYVZBISL-GRRKTJPFSA-N	388.640	4.562	0	1	GJAF	
CC(C)Cc1ccc([C@@H](C)C(=O)OCCOc2ccc3ccc(=O)oc3c2)cc1	1857573002	KOSHHJSLDGOFFM-QGZVFWFLSA-N	394.467	4.717	0	1	GJAF	
O=C1c2ccc(F)cc2C(=O)N1CCCCNc1ccnc2cc(Cl)ccc12	1857632897	YEXNRWSOIKOVNC-UHFFFAOYSA-N	397.837	4.516	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)cc(=O)c3c2)cc1	1911585935	CRJYTFWAAKGGLO-UHFFFAOYSA-N	391.448	4.569	0	1	GJAF	
CC(=O)OCC=C(C)CC[C@@H]1C(=O)C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]12C	2356723289	CXPSVFKSRNGHCT-ZVXPMLRVSA-N	392.536	4.629	0	1	GJAF	
CCCC[C@@H]1C=C(C)[C@@H](C[C@@H](CCOC(=O)c2ccccc2)C(=O)OC)OC1	2356795313	LUZKBMDJOJYDFI-HMXCVIKNSA-N	388.504	4.564	0	1	GJAF	
COc1ccccc1CNc1nc(NCc2cccs2)nc2ccsc12	61926137	MXJWAXQUUOCELP-UHFFFAOYSA-N	382.514	4.986	0	3	GJAF	
COc1ccc(-c2cn3c(n2)sc2cc(C(=O)N4CCCCC4)ccc23)cc1	6748686	HPOQYFWEZWTDLK-UHFFFAOYSA-N	391.496	4.851	0	1	GJAF	
CC(=O)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1	13474006	DNDCRYHXKLENOD-UHFFFAOYSA-N	397.381	4.739	0	1	GJAF	
c1ccc2c(c1)c(-c1cncc(-c3ccsc3)c1)cn2CCN1CCOCC1	13538112	JIMGURDGSPNGPQ-UHFFFAOYSA-N	389.524	4.764	0	1	GJAF	
O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1cccnc1	13740448	QRGOVGVWZVSDMN-UIFUSKBNSA-N	387.863	4.949	0	1	GJAF	
c1cc(OCc2ccc3ccccc3n2)cc([C@H]2CN=C(c3ccncc3)O2)c1	26189227	BORKSFOGRFAYBI-HSZRJFAPSA-N	381.435	4.727	0	1	GJAF	
O=P(O)(O)[C@H](c1cccc2ccccc12)[C@H](O)c1ccc2ccccc2c1	27876644	YEJKGNXDZNPHHC-FGZHOGPDSA-N	378.364	4.945	0	1	GJAF	
O=C(Nc1ccccn1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12	29126320	MQLBMZCPKKAXJA-UHFFFAOYSA-N	389.842	4.559	0	1	GJAF	
CN(C)CCNc1cc(-c2noc(-c3sccc3Cl)n2)ccc1Cl	43022514	HRZAQSIFNPGSQS-UHFFFAOYSA-N	383.304	4.745	0	1	GJAF	
CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2ncccn2)=N1	95604219	JDRXQLVAUZOERE-FQEVSTJZSA-N	390.918	4.785	0	1	GJAF	
O=c1cc(-c2cccc(/C=C/c3ccc(F)cc3)c2)sc(N2CCOCC2)c1	101075160	WXXOBTJECPEZJO-SNAWJCMRSA-N	393.483	4.921	0	1	GJAF	
COc1ccc(O[C@H]2CC[C@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1	101140199	HHYVTEGSPDINKC-IMVPWRKDSA-N	398.547	4.653	0	1	GJAF	
O=C(Nc1ccc(F)cc1)c1ccc(SCc2cccc3nsnc23)nc1	145028915	IZZMJPPBNXOEIC-UHFFFAOYSA-N	396.472	4.770	0	1	GJAF	
COc1cc(C)c2[nH]c(=O)c3sc(F)cc3c2c1-c1ccc([C@@H](C)CN)cc1	165023423	BGDLWJGDFBAFQV-LBPRGKRZSA-N	396.487	4.928	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC[C@]45C[C@@H]4NC(=O)CC[C@]35C)[C@@H]1CC=C2c1cccnc1	169267365	GVMPNFIAXSZSTF-LCECPZJESA-N	376.544	4.986	0	1	GJAF	
O=N[C@@H]1CCc2cc(-c3cc(CN4CCOCC4)oc3-c3ccncc3)ccc21	169686188	LMSIQLBHZSSPIK-JOCHJYFZSA-N	389.455	4.595	0	1	GJAF	
CN[C@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C	255265122	SMKZFVZXPZJPFK-RYNJIZPOSA-N	387.608	4.573	0	1	GJAF	
O=C(Nc1nc(-c2cc3ccccc3oc2=O)cs1)Nc1ccccc1F	261126371	KGKPJSMQDAVEMG-UHFFFAOYSA-N	381.388	4.700	0	1	GJAF	
COc1cc2nc(-c3ccc(-c4ccc(C(=O)O)cc4)c(C)c3)[nH]c2cc1OC	586878617	HKPMYYVGAZTWIZ-UHFFFAOYSA-N	388.423	4.921	0	1	GJAF	
O=C1CCC[C@@H](c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)CC1	586883253	APELJTOHKDRSJR-MRVPVSSYSA-N	375.188	4.961	0	1	GJAF	
O[C@@H]1C[C@@H](c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c2ccccc21	586904862	WBWMLMULFNTNQN-BXUZGUMPSA-N	397.194	4.913	0	1	GJAF	
Oc1cc(-c2ccc3c(c2)OCO3)cc(-c2nc3c(F)cnc(Cl)c3[nH]2)c1	586915564	NXFJHEVOFNDDDZ-UHFFFAOYSA-N	383.766	4.519	0	1	GJAF	
CC(C)(C)OC(=O)NCc1nc(-c2nc3ccc4c(c3[nH]2)CCCC4)cs1	587013915	FBJMUHUYTPSZEM-UHFFFAOYSA-N	384.505	4.590	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3c(-n4cccc4)sc4c3[C@@H](C)CCC4)nc2n1	587030255	AJTCXZFIYCQCHL-LBPRGKRZSA-N	392.484	4.704	0	1	GJAF	
O=C(Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)NC1CCCCCC1	587104556	RNCNKBPQNAXJHC-UHFFFAOYSA-N	384.479	4.828	0	1	GJAF	
FC(F)(F)c1cccc(-c2nc3cccc(I)c3[nH]2)c1	587111927	FPHNZWUYBMTWSW-UHFFFAOYSA-N	388.130	4.853	0	1	GJAF	
CC(=O)N[C@H](Cc1nc2cccc(OCc3ccccc3)c2[nH]1)c1ccc(C)cc1	587216430	BLQIWCXUTCRINH-JOCHJYFZSA-N	399.494	4.870	0	1	GJAF	
Nc1ccc(/C=C\c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1	587251442	HJTMDLSPCWWPLW-UTCJRWHESA-N	398.182	4.977	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccncc1)(c1cc(F)ccc1F)CC2=O	587466747	NVOHUTCDMXZHPJ-QHCPKHFHSA-N	395.405	4.927	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCc1cc(F)ccc12	587571588	QPUHPXKRJZQLNE-OFNKIYASSA-N	376.383	4.725	0	1	GJAF	
CC(C)Oc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587594415	KUZJTIUAQCGCHP-OFNKIYASSA-N	376.408	4.882	0	1	GJAF	
COc1cccc([C@@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587602447	XSZJKTYKZBRHJM-ZJSXRUAMSA-N	388.419	4.668	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1C12CC3CC(CC(C3)C1)C2	587603059	MPVLYSGJNJQYHJ-MZUJDALTSA-N	376.452	4.939	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)c(O)c(Cl)c2)N1	587722128	QZMLXUQRUBDQLP-KWKYVRJSSA-N	388.639	4.710	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C)c3ccc(F)cc23)N1	587735322	TWJKSDOIRFFHRD-DGIBIBHMSA-N	391.259	4.843	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(N)cc2)(C(C)(C)C)N1	587747758	RSCPVKTWYPWODO-YUNKPMOVSA-N	391.328	4.994	0	1	GJAF	
CCOc1ccc(C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587803949	YKQGHKHWSZAZSJ-ZUOKHONESA-N	392.312	4.979	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc3c(s2)CCCC3)N1	587858588	RUBBFCVMVNASCI-ABKXIKBNSA-N	381.314	4.547	0	1	GJAF	
CCOC(=O)c1ccc2nc(C3(c4ccc(OC)cc4)CC4(CCC4)C3)[nH]c2c1	587935584	OKVGZOYDMDZTJA-UHFFFAOYSA-N	390.483	4.998	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2c1	587961481	KYOHHEAMAPDLMJ-UHFFFAOYSA-N	376.481	4.614	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CC2OCCO2)(c2ccccc2Cl)N1	962948852	OQZHGFGWFCRDFO-IQMFZBJNSA-N	396.918	4.752	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@H]2c1ccccc1OCc1c(C)noc1C	963259013	QJAVPEWVHTWSSV-JOCHJYFZSA-N	398.890	4.768	0	1	GJAF	
CC(C)(C)OC(=O)c1cccc(N=c2nc(-c3ccncc3)[nH]c3ccccc23)c1	1772608907	QKHVBGIOAYREBB-UHFFFAOYSA-N	398.466	4.813	0	1	GJAF	
O[C@@H](CCN1CCN(c2cccc3[nH]ccc23)CC1)c1csc2ccccc12	594917	YGFDAPGDLKIWDD-QFIPXVFZSA-N	391.540	4.628	0	1	GJAF	
CCOC(=O)[C@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3	13470745	RFDCXOHZVYCSJT-NRFANRHFSA-N	379.456	4.966	0	1	GJAF	
CCC(=O)c1c(O)n(O)c2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc12	17722887	OAJQELHUMNKOCX-UHFFFAOYSA-N	393.226	4.736	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4C(=O)c4ccc[nH]4)[C@H]3CC[C@@H]12	26388480	OWMWQKPUPFZUNE-UAVMXWPGSA-N	382.548	4.677	0	1	GJAF	
CN(C)c1ccc2nc(N[C@H]3CCC[C@H](NCc4ccsc4)C3)ccc2c1	28950888	MPHCWJWRJZOEJE-OALUTQOASA-N	380.561	4.875	0	1	GJAF	
CN(C)CCc1cccc2[nH]c(-c3nc(CC[C@H]4C[C@H]5CC[C@@H]4C5)no3)cc12	36311381	ZEPVJPZDZWBOCS-JQHSSLGASA-N	378.520	4.691	0	1	GJAF	
Cc1cc(Cl)ccc1[C@@H]1CCc2c(C(=O)N(C)C)cc3c(nc(C)n3C)c2O1	49115020	LBWYTZNGUOXSRD-IBGZPJMESA-N	397.906	4.612	0	1	GJAF	
COc1ccc2nc(-c3ccc4nc(-c5ccc6nc[nH]c6c5)[nH]c4c3)[nH]c2c1	66074217	YAXLAJPQEJFOQT-UHFFFAOYSA-N	380.411	4.658	0	1	GJAF	
CC(=O)Nc1ccc2c(c1)c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O	73195785	GIKLOMGMVNCZNU-UHFFFAOYSA-N	388.876	4.797	0	1	GJAF	
Cc1ccc(S(=O)(=O)N2c3ccccc3[C@H]3CCc4ccccc4[C@H]32)cc1	82152793	ZOCCXXNRPPVLIF-FYYLOGMGSA-N	375.493	4.975	0	1	GJAF	
CC[C@H](C)Cn1c(-c2cccnc2)nc2c(NCc3cccc(F)c3)ncnc21	82181568	WQQUKGAVSDPNSM-HNNXBMFYSA-N	390.466	4.686	0	1	GJAF	
Fc1cccc(F)c1CNC[C@@H]1CCC[C@@H](CNCc2c(F)cccc2F)C1	95589600	XWNXFSUMDKRIOJ-HZPDHXFCSA-N	394.456	4.929	0	1	GJAF	
O=c1[nH]c([C@H]2CC[C@H](N3CC=C(c4ccccc4)CC3)CC2)nc2ccccc12	100072929	COEAISAKKLHJPC-OYRHEFFESA-N	385.511	4.739	0	1	GJAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)c1	143327323	OTJAHVKXYHAMMW-JOCHJYFZSA-N	397.396	4.834	0	1	GJAF	
C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(c1ccccc1)CCN2CC(=O)c1ccccc1	169314775	PPEDEQCHCNUPPC-JRLVAEJTSA-N	397.518	4.828	0	1	GJAF	
O=c1c(-c2ccc(O)cc2)coc2cc(OCc3ccc(F)cc3)cc(O)c12	169352824	LCMXXHLOTATESL-UHFFFAOYSA-N	378.355	4.589	0	1	GJAF	
CN(C)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1	299836716	HRIHZVPQHNIRGC-UHFFFAOYSA-N	386.757	4.672	0	1	GJAF	
Cc1c(-c2ccc(C(=O)O)cc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586991277	SFDNWXXADVGAME-UHFFFAOYSA-N	381.387	4.825	0	1	GJAF	
Fc1c(Cl)cc2[nH]c(-c3cccn4c(Br)cnc34)nc2c1F	587006312	DTBRPDDNJVGCJJ-UHFFFAOYSA-N	383.583	4.572	0	1	GJAF	
CC(C)(C)OC(=O)Nc1snnc1-c1nc2cc(Cl)c(Cl)cc2[nH]1	587038268	GAIRTIHWSKISNI-UHFFFAOYSA-N	386.264	4.735	0	1	GJAF	
Cc1cc(Br)c2[nH]c([C@H]3CS[C@H](Cc4ccccc4)N3)nc2c1	587039274	DNSQGXPVSBRNIJ-HZPDHXFCSA-N	388.334	4.580	0	1	GJAF	
Fc1ccccc1[C@H](Nc1ccccc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1	587149813	LOIPYXOMLWROMX-HNNXBMFYSA-N	387.340	4.664	0	1	GJAF	
Cc1c(Br)ccc2nc([C@H]3CCC[C@H]3NC(=O)OC(C)(C)C)[nH]c12	587234197	XJVVKTZKQOKSDA-WCQYABFASA-N	394.313	4.795	0	1	GJAF	
CC(C)(C)C(=O)Nc1ccc(-c2nc3cc(F)cc(Br)c3[nH]2)cn1	587247706	RITLRPUCKNATGO-UHFFFAOYSA-N	391.244	4.511	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3cc(F)ccc32)[C@H]1c1ccc(F)cc1	587334198	LSRSKXRIZNZSQN-GMAHTHKFSA-N	378.374	4.871	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)CC[C@@]2(CNC(=O)C2)C3)c1	587363684	SJZOJDBGONVBSX-RUZDIDTESA-N	398.462	4.652	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(Cc3ccccc3)nc1C(C)(C)C)O2	587392951	YEDNCLMIRZXFBD-NRFANRHFSA-N	389.499	4.826	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(-c3ccc(C(=O)O)cc3)c1)O2	587406363	GMGIGJROKRCANV-XMMPIXPASA-N	387.435	4.823	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cnc(-c4ccc5ccccc5c4)nc1)[C@@H](C2)C3=O	587435876	JQMBFUVDWCSJNN-GBXCKJPGSA-N	394.430	4.794	0	1	GJAF	
O=C1C[C@@H](c2ncc(Br)cc2F)Oc2c1ccc1c2CCCC1	587504005	LRXFGNRWOXARPQ-INIZCTEOSA-N	376.225	4.569	0	1	GJAF	
C[C@@H]1CN(c2ccccc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C[C@@H](C)O1	587515311	SEUOIRNFIUEJHF-HOZJOUCCSA-N	391.511	4.886	0	1	GJAF	
CC[C@@]1(c2c(F)cccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587554901	FNDKEFNVBNIQGK-UGKGYDQZSA-N	382.362	4.938	0	1	GJAF	
CCN(CC)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587571812	MMYZBPRUKLEJLX-ZJSXRUAMSA-N	389.451	4.941	0	1	GJAF	
CC(C)(C)[C@]1(Cc2ccncc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587586270	JUMKORUOGJJYMH-HYBUGGRVSA-N	389.451	4.776	0	1	GJAF	
COc1ccc(Cl)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587694355	HFEDJBWRJBDMIM-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncc(C(F)(F)F)s2)N1	587722862	UICKGCHMNVYPFR-QTTZVWFDSA-N	395.219	4.687	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn(C3CCCCC3)c2)N1	587762714	ZSZVBYGVSRAHMO-CWTRNNRKSA-N	392.316	4.914	0	1	GJAF	
CCCCCn1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1	587766751	WZBSMAASMBTNBR-KPZWWZAWSA-N	380.305	4.599	0	1	GJAF	
Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C(C)C)C1CC1	963854369	PHVGYQRKUQHXRC-WZONZLPQSA-N	387.520	4.893	0	1	GJAF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H](C)C(=O)NCCS(=O)(=O)O	1772619106	CNFQYAZSAUSCOM-WKWVIOPWSA-N	399.597	4.826	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@]1(C=C[C@@H](C(C)C)CC1)CC2	2356394900	ISOXTOAHKFZQEL-CMJOXMDJSA-N	386.488	4.825	0	1	GJAF	
CO[C@@H]1C[C@@H]2[C@](C)(CC[C@H](O)[C@]2(C)C(=O)O)c2cc3c(cc21)[nH]c1ccccc13	2356849953	PNOCWQUFKGNIIJ-XSMZZKNVSA-N	393.483	4.532	0	1	GJAF	
COc1ccc(-c2noc(C)c2C(=O)NCc2cccc(C(F)(F)F)c2)cc1	774463	SMQBAYYLWSHZGE-UHFFFAOYSA-N	390.361	4.607	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccccc2)[C@H]1C(=O)NCCOc1ccccc1	4215300	JBNCHJYHUWPSPG-GOTSBHOMSA-N	394.515	4.896	0	1	GJAF	
CC[C@@H](C)[C@@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1	5840924	LEQOOENKVQOAPZ-OYYPCOLYSA-N	397.559	4.928	0	1	GJAF	
CCCc1c(O)c(C(=O)CC)cc(Cl)c1O[C@@H](C(=O)O)c1ccccc1	13539289	VRXQBTAASDYONU-GOSISDBHSA-N	376.836	4.796	0	1	GJAF	
c1ccc(-c2nnc3c4c(c(OCc5ccncc5)nn23)C2CCC4CC2)cc1	13610229	VJXWQJKLMZXRCW-UHFFFAOYSA-N	383.455	4.520	0	1	GJAF	
O=C(c1cccc2ccccc12)c1cn(CCCN2CCOCC2)c2ccccc12	13742575	QIABOANZZWYTLO-UHFFFAOYSA-N	398.506	4.748	0	1	GJAF	
CC(C)(C)NC(=O)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1	13796593	CZEHIPZTTDKBEM-YBFXNURJSA-N	381.476	4.688	0	1	GJAF	
COC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(Cl)s3)cc2)C[C@@H]2CC[C@H]1N2C	28120031	KCLFVYJVMWCHLK-MKSNKDDYSA-N	375.921	4.808	0	1	GJAF	
CC(C)(C)CCN1CCC(F)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1	34866550	NAAFOHYRVLGVRM-UHFFFAOYSA-N	389.342	4.964	0	1	GJAF	
CN(C)CCc1cccc2[nH]c(-c3noc(CCc4ccc(Cl)cc4)n3)cc12	36311414	DZLNYOZLIOPKPH-UHFFFAOYSA-N	394.906	4.761	0	1	GJAF	
O=C(/C=C/c1cc(Br)ccc1O)c1ccc(Br)cc1	39989001	IXRDXAMXXWCEJN-XVNBXDOJSA-N	382.051	4.813	0	1	GJAF	
Cc1cc(C(=O)[C@H]2c3ccccc3-c3ccccc3N2C(=O)c2ccco2)n(C)n1	40974551	WTZHEOSRJOMHKC-JOCHJYFZSA-N	397.434	4.573	0	1	GJAF	
COc1cc2ncnc(Nc3ccc(Br)c(Cl)c3)c2cc1OC	45192058	VSBAVVMLPKAQSZ-UHFFFAOYSA-N	394.656	4.807	0	1	GJAF	
CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2c(Br)cccc21	58575437	BEZKFNRZGGBEQX-LJQANCHMSA-N	378.285	4.704	0	1	GJAF	
CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(Cl)cc4)cc3)[nH]c2c1	64512945	FDEFBOSEEQBRRE-UHFFFAOYSA-N	382.872	4.954	0	1	GJAF	
CC(=O)Nc1ccc2c(c1)CC[C@]1(CCCCN1CCc1ccccc1C)C2=O	68199155	GWNIKJHYWQVUSW-RUZDIDTESA-N	390.527	4.550	0	1	GJAF	
Nc1nccn2c(C3CCC3)nc(-c3ccc4c(c3)ncn4-c3ccccc3)c12	95582181	XJHVNKGTPXCKPK-UHFFFAOYSA-N	380.455	4.585	0	1	GJAF	
Cc1cc(N)c2cc(NC(=O)c3cccc(C(=O)c4ccccc4)c3)ccc2n1	103237076	UWRXZDGYOHTHAE-UHFFFAOYSA-N	381.435	4.609	0	1	GJAF	
C[C@H]1CCO[C@H](c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)C1	586917142	MMUBQGZUIPSEAH-MADCSZMMSA-N	379.176	4.712	0	1	GJAF	
CC(C)n1c(-c2nc3cc(O)ccc3[nH]2)cc(Br)c1Br	587005425	VTEODVWDLYUFFG-UHFFFAOYSA-N	399.086	4.843	0	1	GJAF	
Cc1ccc2c(ccc3nc(-c4nnn(Cc5ccc(Cl)cc5)c4C)[nH]c32)n1	587073149	CZJZJJPLMDGVOR-UHFFFAOYSA-N	388.862	4.688	0	1	GJAF	
Fc1cc(Cl)cc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c12	587082867	YBFCYNPONOLHLZ-UHFFFAOYSA-N	377.206	4.909	0	1	GJAF	
CC(=O)Nc1nc(C)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)s1	587208732	YJOMVYHNOKLSLB-UHFFFAOYSA-N	385.448	4.837	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)/C(=C/c2ccccc2)Oc2cc(O)ccc21	587406900	FLSZCSBYRDONJP-QJWUKVPRSA-N	385.419	4.577	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(Cl)c(Br)cc1F)[C@@H](C2)C3=O	587423951	LYECFRKHORNDGG-BTDLBPIBSA-N	397.627	4.739	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C)cc(C)c1-n1cccn1)CC2=O	587475087	JCVOUBCNXSAAKF-OAQYLSRUSA-N	376.456	4.854	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnc(C(C)(C)C)c2)N1	587773247	PWMYCAWYBHZLJL-ZMZPIMSZSA-N	377.301	4.904	0	1	GJAF	
CCC[C@]1(c2ncccc2C)N[C@H](C)Cc2cc(Br)c(F)cc21	587773947	SQIKUYZWOQKTPI-YJYMSZOUSA-N	377.301	4.870	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3ccncc3s2)N1	587860057	ZMXGWKQZUAFOJC-XLFHBGCDSA-N	377.282	4.822	0	1	GJAF	
COc1ccc(CCCc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)cc1OC	587926690	NDEPJLQBTGETTA-UHFFFAOYSA-N	382.357	4.913	0	1	GJAF	
CCN1CCN([C@@H](c2ccc(Cl)cc2)c2ccc(Br)cc2)CC1	653706327	LWANWVVLPSEQRW-LJQANCHMSA-N	393.756	4.829	0	1	GJAF	
Cc1ccsc1[C@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963179526	MBYJTAMESFBEKG-XJKSGUPXSA-N	389.826	4.591	0	1	GJAF	
O=C(Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12)c1ccco1	1772593355	FPMFWVZQIPUNRG-UHFFFAOYSA-N	380.407	4.909	0	1	GJAF	
C[C@@H](CCN(C)CC12CC3CC(CC(C3)C1)C2)N=c1cc[nH]c2ccccc12	1772613114	LZXZNEZVGBAWSY-VEDPWSRISA-N	377.576	4.995	0	1	GJAF	
CC[C@@H](O)CC/C=C\CCCCCCC/C=C\CCCC(=O)NCC(=O)O	1857585788	XKMGABJWTSNWAY-APDRXUJFSA-N	381.557	4.752	0	1	GJAF	
Cc1cccc(-c2nc(CN3CCC[C@H](C(=O)NC4CCCCC4)C3)c(C)o2)c1	4035145	PTHSETRJGDLJGD-FQEVSTJZSA-N	395.547	4.619	0	3	GJAF	
COC(=O)c1cc([C@H](c2ccccc2O)[C@@H]2CCC(C)(C)O2)n2ccccc12	203472029	DBJPNPDVBKYFBT-SFTDATJTSA-N	379.456	4.521	0	3	GJAF	
CCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OC)cc32)cc1	8677093	GCOBNMQHQFIDPH-UHFFFAOYSA-N	377.469	4.589	0	1	GJAF	aggregator
Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCN(CCc1ccccc1)C2	26144466	VMIQRWAFDLFQEJ-UHFFFAOYSA-N	396.943	4.816	0	1	GJAF	
CCC(=O)C(CCCCCCOc1ccc(OCCO)cc1Cl)C(=O)CC	32138840	LHZGFOYRRKFRDE-UHFFFAOYSA-N	398.927	4.615	0	1	GJAF	
Cc1cc(=O)c(OCc2ccccc2)c(C(=O)Nc2cccc3ccccc23)o1	40411120	PHJLHNZFFWTFCC-UHFFFAOYSA-N	385.419	4.933	0	1	GJAF	
O=C(CC1CCCCC1)Nc1c(Cl)ccc2nc(NCCCO)ccc12	42967345	KEVPDIFYRCNXJS-UHFFFAOYSA-N	375.900	4.591	0	1	GJAF	
CCCCNc1nc(Nc2cccc(C)c2)nc2oc(C)c(C(=O)OCC)c12	64511964	RKGKWCZAVNYXNN-UHFFFAOYSA-N	382.464	4.972	0	1	GJAF	
CCCCNc1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2ccccc2F)n1	82150748	DEZHUBLOJXKFAH-KXBFYZLASA-N	384.499	4.803	0	1	GJAF	
Cc1nn(-c2ccccc2)c2c1[C@@H]1c3cc4ccccc4nc3SC[C@@H]1CO2	95587166	SNXZOSZJYYLRFZ-KKSFZXQISA-N	385.492	4.975	0	1	GJAF	
CSc1ccc(C2(O)C[C@H]3CC[C@H](C2)N3Cc2c[nH]c3ccccc23)cc1	101185153	VZZGBKXBBHQYML-RTBURBONSA-N	378.541	4.904	0	1	GJAF	
Cc1cc(C)n2nc(SCc3nc(-c4cccc(Cl)c4)cn3C)nc2c1	113422545	NUWNMNJMKKOLTQ-UHFFFAOYSA-N	383.908	4.692	0	1	GJAF	
C[C@H](C(=O)Nc1ccc([C@H]2CCCNC2)cc1)c1cccc(C(F)(F)F)c1	117724652	HFHIIYOTSCEWQK-YOEHRIQHSA-N	376.422	4.915	0	1	GJAF	
CSc1nn(-c2ccccc2)c2cc(C(=O)N3ONc4ccccc43)ccc12	169685215	AOSAVWYXUWAWOF-UHFFFAOYSA-N	388.452	4.666	0	1	GJAF	
O=N[C@H]1CCc2cc(-c3cn([C@@H]4CCC[C@H](O)C4)nc3-c3ccncc3)ccc21	169686105	PYDZXHXSHZEHQG-DXIQSLLYSA-N	388.471	4.842	0	1	GJAF	
COc1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)o2)cc1	299841040	XNIABEBXQZEDDQ-UHFFFAOYSA-N	379.456	4.531	0	1	GJAF	
Cc1sc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)nc1C(=O)O	473125003	XVVCWHIOLYRNGA-XYYAHUGASA-N	396.434	4.799	0	1	GJAF	
OCCc1ccc2nc(-c3cc(Cl)cc(Cl)c3Br)[nH]c2c1	586975584	NOSGSQPJJOISRV-UHFFFAOYSA-N	386.076	4.834	0	1	GJAF	
Cc1nc(Br)sc1-c1nc2cc(Br)cc(C)c2[nH]1	587010446	AQTLSGMNABJFCS-UHFFFAOYSA-N	387.100	4.828	0	1	GJAF	
O=C1CCc2cc3nc(COc4ccccc4C4SCCS4)[nH]c3cc2N1	587044212	RWMFDYUDGKEIHQ-UHFFFAOYSA-N	397.525	4.505	0	1	GJAF	
FC(F)(F)CSc1cc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)ccn1	587091948	PJYOBHSTYDPFDV-UHFFFAOYSA-N	379.194	4.981	0	1	GJAF	
CC(=O)c1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1	587116329	DQJBXYWCMNZYSO-UHFFFAOYSA-N	396.800	4.754	0	1	GJAF	
Cc1cc(Br)c2nc(-c3ccc(F)c(Br)n3)[nH]c2c1	587155050	IWAVUGDKKAONFW-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
Cc1cc(Br)c2[nH]c(-c3cc(Br)cnc3F)nc2c1	587177853	CKAAERIDJNRFPR-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(O)cc1)(c1ccc(Cl)cc1)O2	587377433	IHIYNVSLFPRDMD-QFIPXVFZSA-N	379.843	4.845	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cnc(Br)cc1Cl)CC2=O	587458969	MHZRPJBHMNDVBI-HNNXBMFYSA-N	396.668	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccc(Cl)cc1)(c1cncnc1)CC2=O	587462911	RKKSGLNYMLJQIV-JOCHJYFZSA-N	394.858	4.697	0	1	GJAF	
C[C@H]1C[C@]2(CCN1Cc1ccccc1)CC(=O)c1ccc3c(c1O2)CCCC3	587517936	XLYCPPVUAMYGBH-AVRWGWEMSA-N	375.512	4.954	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cccnc2cc1F	587571912	SGAMLGOHYYESOJ-NFBKMPQASA-N	387.366	4.782	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CCc2nc3ccccc3o2)N1	587778373	MOERCPUAXMFKIS-MEDUHNTESA-N	389.268	4.938	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H]2OCc2ccccc2)N1	587814323	YTNXPNSFTZOFHZ-CWVNLOTRSA-N	390.296	4.697	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(-c3cccs3)on2)N1	587855495	WCBIQCHUPSBRMQ-VVVCHXIZSA-N	393.281	4.928	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc3ncsc23)N1	587856867	JHGNXOXILAUQAP-FVMDXXJSSA-N	377.282	4.822	0	1	GJAF	
Brc1cccc([C@@H]2NC3(CC3)Cc3ccc(Br)cc32)c1	961324682	NASGMFYQCTZOOG-INIZCTEOSA-N	393.122	4.979	0	1	GJAF	
CCN(c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1N)C(C)C	1857585051	NLURUTVNIVVLID-UHFFFAOYSA-N	378.476	4.719	0	1	GJAF	
CC=C(C)C(=O)OCc1c2c(c(OC)c3occ(C)c13)C=C[C@@H](OC(C)=O)[C@H]2C	2356658305	NHAJMPARCGACSM-RDTXWAMCSA-N	398.455	4.821	0	1	GJAF	
O=C(N[C@H](c1ccccc1)c1ccsc1)C1CCN(Cc2ccccc2)CC1	61906371	HMXUMJYHHHZEMN-HSZRJFAPSA-N	390.552	4.866	0	3	GJAF	
C1=C(c2c[nH]c3ccccc23)CC[C@H](CCN2CCN(c3ccccn3)CC2)C1	3778870	BGGRCSFPGZVYNU-HXUWFJFHSA-N	386.543	4.959	0	1	GJAF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=CC=C(C5=CC(=O)OC5)[C@@]4(C)CC[C@@H]32)C1	6781182	SVPNYAGEEKDKCQ-AKVMQOMBSA-N	396.527	4.900	0	1	GJAF	biogenic
Cc1cccc(N(Cc2cccc(C(F)(F)F)c2)C[C@@H](O)C(F)(F)F)c1	13490864	XWBSQXHFWGRZEU-MRXNPFEDSA-N	377.328	4.944	0	1	GJAF	
COC(=O)[C@H]1[C@@H](c2ccc(CCCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C	13491020	SVXULVSCQFVWRW-KEZOAJOQSA-N	377.528	4.601	0	1	GJAF	
CCCOc1ccc(C(=O)c2ccc(OCC(C)C)c(CCC(=O)O)c2)cc1	13678368	JRVGSKYRNMMJGV-UHFFFAOYSA-N	384.472	4.758	0	1	GJAF	
Cc1cc2oc(Cc3cccc(Cl)c3)nc2c(NCC[C@H]2CCCCN2)n1	28528703	DKOQLRVNWZHTGN-QGZVFWFLSA-N	384.911	4.720	0	1	GJAF	
O=C(CCCCCCc1ccccc1)c1ncc(-c2ncccc2C(=O)O)o1	35259936	FDKSOWGEQNEDFL-UHFFFAOYSA-N	378.428	4.811	0	1	GJAF	
COc1ccccc1-c1[nH]c(-c2ccc([S@@](C)=O)cc2)nc1-c1ccncc1	38143320	ROAOFVSYNRSELZ-NDEPHWFRSA-N	389.480	4.552	0	1	GJAF	
CC(=O)c1c(Nc2ccc(F)c(F)c2F)[nH]c2c(Cl)ccc(C)c2c1=O	40951663	DEVNWDCZOKCSRX-UHFFFAOYSA-N	380.753	4.853	0	1	GJAF	
COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccccc1C(F)(F)F	66066337	DTWGKFUSEYNFHI-DHDCSXOGSA-N	395.358	4.830	0	1	GJAF	
CCCCNc1nc(NCCc2ccc(F)cc2)nc2cc(OC)c(OC)cc12	82129990	SQSVICHYKWRSLN-UHFFFAOYSA-N	398.482	4.653	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2ccc(F)cc2)n1	82139400	DCVJMGNBHSBVOP-QMTMVMCOSA-N	384.499	4.802	0	1	GJAF	
CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1c1ncnn1C(C)C	95592296	ZRACZQJXDPAZQY-IAGOWNOFSA-N	389.290	4.842	0	1	GJAF	
CCCCCNC(=O)NCCCC/C=C\CCCCCSc1nnc[nH]1	148880805	CWNBRLSEBLTEGU-PLNGDYQASA-N	381.590	4.673	0	1	GJAF	
CCCCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCSCC(=O)O	169337988	RTYXXDDLLKQFGE-OFCNTDHLSA-N	384.582	4.703	0	1	GJAF	
CCCC(Br)(CCC)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	586970206	BRDZOMQYQHYFOS-UHFFFAOYSA-N	393.373	4.505	0	1	GJAF	
COCCOc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586990077	UWHXJVXUTQNMKN-UHFFFAOYSA-N	397.430	4.844	0	1	GJAF	
N=C(N)c1ccc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c2c1	587071225	KYCUKJJTMWUZPU-UHFFFAOYSA-N	382.254	4.883	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc([C@@H](C)c3ccccc3C(F)(F)F)[nH]c2c1	587099099	XLQAPSXGLCZKGH-NSHDSACASA-N	382.407	4.527	0	1	GJAF	
CCc1nn(CC)c2c1-c1nc3cccc4c3c(c1CC2)-c1ccccc1C4=O	587105179	RLFMMENWISFEGG-UHFFFAOYSA-N	379.463	4.991	0	1	GJAF	
CC(C)(C)c1ccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c2c1	587163045	ZMSYNNVRRCDXHD-UHFFFAOYSA-N	383.858	4.960	0	1	GJAF	
Fc1cc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)cc(N2CCCC2)n1	587177792	ZVOMRSYUZFDBJG-UHFFFAOYSA-N	388.446	4.943	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc(/C=C\c4ccc(N)cc4)[nH]c3c2)cc1	587251420	GSHNPJIGBZWWRS-PQMHYQBVSA-N	385.423	4.894	0	1	GJAF	
CC(C)(C)c1cccc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c12	587259755	LJRRBCHJYHEIKB-SFHVURJKSA-N	394.519	4.567	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](Cc1ccncc1)(c1ccc(F)cc1)CC2=O	587469379	YXRQTMLZQXOFSW-XMMPIXPASA-N	391.442	4.982	0	1	GJAF	
CCCCC[C@H](C(=O)OCC)[C@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587486022	XTEOQUYNUGSHJU-VGSWGCGISA-N	376.493	4.828	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCc1ccccc1)C(F)F	587554063	GRBVZJZXMGERIK-WMZHIEFXSA-N	396.389	4.991	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)cc2cccnc12	587567273	CQJHAMXHJXBHOV-AUSIDOKSSA-N	387.366	4.782	0	1	GJAF	
CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587597535	QWOZBPKWVPSISJ-OFNKIYASSA-N	376.408	4.802	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCF)cc2)N1	587722039	XSPIWXDCAGNMON-BBATYDOGSA-N	382.248	4.560	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3cc(F)ccc3n2)N1	587737481	ZZWLUICTTYWWGQ-DGIBIBHMSA-N	389.243	4.899	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2N2CCCC2)N1	587764462	FQYUDNCTVCQJKB-RBZFPXEDSA-N	389.312	4.812	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1	587809888	VQJWFUOZPHRSRV-NSPYISDASA-N	394.284	4.537	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C(=O)C3CC3)c2)N1	587815866	QTPFWWNIYIAJCB-WYRIXSBYSA-N	388.280	4.805	0	1	GJAF	
CCCCOc1cc2nc(C[C@H](C)CCC(=O)O)[nH]c2cc1Br	587960550	KIRXLDKGEXKXGI-LLVKDONJSA-N	383.286	4.548	0	1	GJAF	
Cc1c(F)ccc2c1[C@H](c1ccc3c(c1)N(C(=O)OC(C)(C)C)CC3)NCC2	962090938	JQOPCXDUDJFZOG-NRFANRHFSA-N	382.479	4.667	0	1	GJAF	
Cc1nc2cccc([C@]3(C)c4cccc(F)c4CCN3[C@H]3CCSC3)c2o1	962696680	GORQCWJDGVZYST-NYHFZMIOSA-N	382.504	4.902	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@H]([C@@H](c1ccccc1)c1ccc(F)cc1)NCC2	962932559	RKCLPMUEHIMLST-BJKOFHAPSA-N	388.486	4.546	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@]2(Cc1ccccc1Cl)[C@H]1CCOC1	963271938	YEGDVBIQAMKSLH-YCRPNKLZSA-N	392.326	4.622	0	1	GJAF	
Cc1cccc(-n2cc([C@@H]3c4cccc(Br)c4CCN3C)cn2)c1	963289407	MDQHJJSKTVXNJE-HXUWFJFHSA-N	382.305	4.521	0	1	GJAF	
CCC(Br)=CC=C[C@@H]1C[C@@H]2O[C@H](C=C=CBr)C[C@@H]2O1	2356597083	UEQYOOYTFGFGQB-UBKNVABJSA-N	390.115	4.610	0	1	GJAF	
COc1cccc([C@@H](NC(C)=O)c2nc(-c3ccc(F)c(Cl)c3)cs2)c1	61926147	CTOHCRFDKJOYRR-GOSISDBHSA-N	390.867	4.837	0	3	GJAF	
Cc1nc2sccn2c1CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1	19791392	VHAKJHWVYFRGCE-OAQYLSRUSA-N	393.487	4.979	0	1	GJAF	
O=C1CC[C@]2(c3ccc(Cl)cc3)S[C@@H](COc3ccc(Cl)cc3)CN12	27520908	JSAHNIODRNEOHI-IEBWSBKVSA-N	394.323	4.963	0	1	GJAF	
CCOc1cc(CCCOc2c(C)cc(-c3noc(C4CC4)n3)cc2C)on1	28768401	IBBRHVKNCWHTCA-UHFFFAOYSA-N	383.448	4.629	0	1	GJAF	
CONc1ncnc2c1n(C/C=C(\C)CC/C=C(/C)CCC=C(C)C)c[n+]2C	28816417	JGMFGRUNGXDULW-WXPVMVJQSA-N	384.548	4.648	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@@]21C	33820780	DXDVRSMVCCEPOO-PDYFDKKTSA-N	390.564	4.686	0	1	GJAF	
CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@@H]3[C@@H]4O[C@@H](C/C(C)=C\CC[C@]4(C)OC[C@@H]2C)[C@@H]31	40411478	GRBBMLGQMUNLFS-RQZIBGQGSA-N	390.564	4.909	0	1	GJAF	
Cn1cncc1C(=O)Nc1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1	45186802	MPDJZCJOGZKZMM-UHFFFAOYSA-N	393.450	4.883	0	1	GJAF	
CC[C@H](C)CN1CCC(N(C)c2cc(NC(=O)c3cccc(C)c3)ccn2)CC1	45201976	ACNBTQNWBAHNJD-SFHVURJKSA-N	394.563	4.589	0	1	GJAF	
COc1ccc(Nc2nc(NC(=O)C(C)(C)C)nc3[nH]c4ccccc4c23)cc1	96923697	FGPUBRCPAXCSFO-UHFFFAOYSA-N	389.459	4.848	0	1	GJAF	
CCOC1(OCC)[C@H]2c3cc(C(F)(F)F)ccc3[C@@H]([n+]3ccccc32)C1(C)C	100714786	ULNRRNCNGUJCTJ-RBUKOAKNSA-N	392.441	4.837	0	1	GJAF	
COc1ccc(C2=NO[C@@H](c3c[nH]c4ccccc34)[C@@H]2CN2CCCCC2)cc1	103289238	XCRAAJNURQRWLW-QPPBQGQZSA-N	389.499	4.754	0	1	GJAF	
CCOc1cnc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2c1	113656306	ZNLHXUTZXOXBOT-UHFFFAOYSA-N	384.483	4.800	0	1	GJAF	
CCOc1cccc(F)c1[C@H]1C[C@H](C)C(=O)N1Cc1cccc(OC(F)F)c1	166731908	QBJBEALOLFIXNB-SUMWQHHRSA-N	393.405	4.936	0	1	GJAF	
c1ccc(CN[C@H](CNc2ccccc2)COc2cccc3cnccc23)cc1	169329852	TZHISYVXSROOEV-HSZRJFAPSA-N	383.495	4.884	0	1	GJAF	
Cc1cc(F)ccc1CNc1ccc(-c2nc3c(cc2Cl)OCCO3)cn1	207721304	TYLYZQCUXXHCHC-UHFFFAOYSA-N	385.826	4.628	0	1	GJAF	
COC(=O)c1cc2[nH]c(-c3c(-n4cccc4)sc4c3[C@H](C)CCC4)nc2cn1	587031088	OIXOFOIWNKSWHE-GFCCVEGCSA-N	392.484	4.704	0	1	GJAF	
COC(=O)c1ccnc2nc(-c3ccc(COc4ccccc4Cl)cc3)[nH]c12	587063731	UDHKVULFTQVMKG-UHFFFAOYSA-N	393.830	4.644	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc([C@@H](C)n4cc(Cl)cn4)[nH]c3c2)cc1	587082298	NQYYHAMBILQFPO-GFCCVEGCSA-N	396.834	4.601	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)CCC1(C4)CC(C(=O)O)C1)-c1ccccc1C2=O	587102223	UBLCCMBIPCESAI-UHFFFAOYSA-N	383.447	4.724	0	1	GJAF	
O=C(Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)Nc1cccnc1Cl	587104597	UUAFISFBDFDWMF-UHFFFAOYSA-N	399.837	4.676	0	1	GJAF	
Cc1cc(-c2nc3cc(C(=O)O)ccc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1	587145040	RQGGDYDBUHOISJ-UHFFFAOYSA-N	390.370	4.741	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnn(-c3ccc(Cl)cc3)c1)CC2=O	587463843	ZAYCKPXENPOCBS-HXUWFJFHSA-N	382.847	4.890	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1cccc(F)c1)(c1ccccn1)CC2=O	587465556	FVWZCJFLZFHPRD-HSZRJFAPSA-N	377.415	4.788	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(Cc1cc(OC)c(OC)cc1C)CC2=O	587485117	ZKTQPMHEQHQMOY-QHCPKHFHSA-N	384.472	4.637	0	1	GJAF	
Cc1ccc(F)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1F	587719735	QNQVAYGRBAIZNP-YPMLDQLKSA-N	384.239	4.973	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCOc3cc(F)ccc32)N1	587735385	UHLCZTYRCSGNPI-JEOXALJRSA-N	394.259	4.678	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3c(F)cccc3[nH]2)N1	587736679	BKFRPYYHHOYVLT-DYBLOJMWSA-N	377.232	4.832	0	1	GJAF	
C[C@H](Oc1ccccc1)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587793280	NDXYZDIGQXMUOE-QHRIQVFBSA-N	378.285	4.805	0	1	GJAF	
Cc1ccc2nc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)[nH]c2c1	587801940	INIWGCQPVZESBB-NSPYISDASA-N	388.284	4.571	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCCC3)s2)N1	587850510	ZENMGGNCDRCWDS-VOJFVSQTSA-N	395.341	4.874	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ncoc1C(C)(C)C	587861915	DSJFZKBQUBQDLA-UHFFFAOYSA-N	393.365	4.552	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H](C)Oc1ccc(C)cc1C	587870406	GZYJRKXYPYXTAD-MRXNPFEDSA-N	382.435	4.812	0	1	GJAF	
COc1cc(-c2ccccc2)c(OC)n1NCc1ccccc1Br	587942122	ZRVNERYSBCXDDE-UHFFFAOYSA-N	387.277	4.679	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1cc(Cl)ccc1OC(F)F)N(C)[C@@H](C)C2	962625094	LNUNDMDEWKCEOT-JEOXALJRSA-N	397.849	4.924	0	1	GJAF	
CCOC(=O)CCC[C@]1(c2ccc(F)cc2)c2c(F)cccc2C[C@H]2CCCN21	963101013	JDLYALSAPXBEEB-YKSBVNFPSA-N	399.481	4.962	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@]1(C2)NCCc2c(Cl)cc(Cl)cc21	963126224	VPOIFJUUOUTIJN-JTBRQZTESA-N	397.346	4.754	0	1	GJAF	
O=[S@](Cc1cscn1)[C@H](c1ccccc1)c1ccc(Br)cc1	1857573720	AULDNIRJFAYHPL-VGOFRKELSA-N	392.343	4.944	0	1	GJAF	
CCN(CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)O	26160310	UTTNRJHLNOXION-SFHVURJKSA-N	381.394	4.622	0	1	GJAF	
COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N3CCCCC3)n2)cc1OC	28528065	OWPIMKBBBNBLSJ-UHFFFAOYSA-N	391.471	4.524	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H](c2ccccc2)c2c[nH]nc2N1	64448722	GUFYMXFTGFXBSZ-SFHVURJKSA-N	382.826	4.672	0	1	GJAF	
Cc1cccc(-c2csc(N[C@@H](CC(C)C)C(=O)NCC(F)(F)F)n2)c1	82195331	KCKBEHSNQBKFRF-AWEZNQCLSA-N	385.455	4.624	0	1	GJAF	
CCCCCn1cc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)cc1C	95556661	BTWDWNAWMKULEG-QZGUCNERSA-N	384.564	4.682	0	1	GJAF	
CC(C)(C)NC(=S)N1CC[C@@H]2C[C@H]1c1cc(-c3ccc4c(c3)OCO4)ccc12	95571258	ORHSAEVJRNXYHC-APWZRJJASA-N	394.540	4.989	0	1	GJAF	
Cn1cc(C2=NCC3(C[C@@H]4CC[C@@H](C3)N4Cc3ccccc3)O2)c2ccccc21	101155931	QCMGTJDLCJMVNG-PMACEKPBSA-N	385.511	4.521	0	1	GJAF	
COc1ccc([C@@](C)(O)c2nc(C(Cl)(Cl)Cl)nc3ccccc23)cc1	299858207	DIYTZFFMTZRGRY-QGZVFWFLSA-N	397.689	4.721	0	1	GJAF	
CC(C)Oc1cc2nc([C@@H]3COc4ccccc4O3)[nH]c2cc1Br	586917372	CSFINICXJDKYBS-KRWDZBQOSA-N	389.249	4.625	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4ccc(C(C)=O)cc4[nH]3)ccc12	586918066	IDZWFJXENYCXIC-UHFFFAOYSA-N	390.439	4.794	0	1	GJAF	
Cc1ccc(-c2nnc(SCc3nc4ccc(C(C)(C)C)nc4[nH]3)n2C)cc1	586964856	AGHUMEQKJLSLAC-UHFFFAOYSA-N	392.532	4.652	0	1	GJAF	
CC1=C(Br)c2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O	586986314	QSIUXIMQAZEAEC-UHFFFAOYSA-N	378.225	4.834	0	1	GJAF	
Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccc(F)cc3[nH]1)N2	587031199	MFAUMBLZPKBEOJ-FBWGLTFQSA-N	388.493	4.829	0	1	GJAF	
CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2c(O)ncnc2[nH]1	587071969	OBYHTGYIQIDSOC-ZGPXNKBISA-N	375.259	4.731	0	1	GJAF	
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(C(F)(F)F)cc2[nH]1	587078742	ATXLMZTWNHMOMV-ZDUSSCGKSA-N	378.785	4.959	0	1	GJAF	
COc1cc(F)ccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340318	XXGBZZYWRULROJ-GGAORHGYSA-N	396.389	4.953	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3nc(-c4ccccc4)sc31)O2	587414594	NEKJKTQNFLHLOT-JOCHJYFZSA-N	376.481	4.898	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cc(F)c(F)c(F)c1)[C@@H](C2)C3=O	587424803	VKTMUDNBHZQCQO-HJPURHCSSA-N	396.364	4.804	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4cc(C)c(C)cc41)[C@@H](C2)C3=O	587447283	PEJVWPVLAARYHT-LVXARBLLSA-N	396.442	4.548	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(Oc3cncc(C)n3)c1)CC2=O	587492744	WXDMIJIMDYTNJP-NRFANRHFSA-N	390.439	4.942	0	1	GJAF	
O=C1C[C@H](c2c(C(=O)O)[nH]c3ccc(F)cc23)Oc2c1ccc1c2CCCC1	587510048	UKOHMPWOIZBPQY-GOSISDBHSA-N	379.387	4.591	0	1	GJAF	
C[C@@H](NC(=O)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3)c1ccccc1	587512807	PQQRESDPOMPPBH-VOIUYBSRSA-N	377.484	4.557	0	1	GJAF	
CC(=O)Oc1ccc(CC[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587520765	BWGJEZSLVGYHIA-DEOSSOPVSA-N	378.468	4.847	0	1	GJAF	
CCCC[C@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589086	TUDLPHWGKPBSOF-NFBKMPQASA-N	375.424	4.835	0	1	GJAF	
CC[C@@H](C)c1ccc2[nH]c(-c3cc(NC(C)=O)ccc3O)c(CC(=O)O)c2c1	587643666	VYGIIJBLCDXCDU-GFCCVEGCSA-N	380.444	4.640	0	1	GJAF	
Cc1cccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1C	587656848	RQODLYKAZWVQPD-UHFFFAOYSA-N	390.389	4.647	0	1	GJAF	
COc1cccc(F)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587716094	DJNDYSPQUTVWON-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
CCn1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C(C)C)n1	587763623	KPBFRILLRORAAH-ZMZPIMSZSA-N	380.305	4.552	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncc(-c3ccccc3)[nH]2)N1	587791420	LZXWXAXBEFRENZ-ZMZPIMSZSA-N	386.268	4.602	0	1	GJAF	
CCOc1ccc(C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587803946	YKQGHKHWSZAZSJ-RBZFPXEDSA-N	392.312	4.979	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(F)ccc1F	587861083	MMGAVQRDCHSAEM-UHFFFAOYSA-N	382.288	4.544	0	1	GJAF	
COc1cccc2c1OCC([C@H]1c3ccsc3CCN1Cc1cccn1C)=C2	962401133	VNBHLYIOLANNLS-QFIPXVFZSA-N	392.524	4.671	0	1	GJAF	
Fc1ccc(NNC2=CCC[C@]3(C2)c2ccc(F)cc2C[C@H]2CCCN23)cc1	963100898	LCDXUYZIWUBCFP-GGAORHGYSA-N	381.470	4.865	0	1	GJAF	
O=C1c2ccc(Cl)cc2C[C@H]1CCN1CCN(c2ccc(Cl)cc2)CC1	1857563301	JYZIJKQXWHYNRU-OAHLLOKOSA-N	389.326	4.561	0	1	GJAF	
CO[C@@H]1O[C@H](O)[C@@H]2C1=CCC=C(C)C[C@H](OC(C)=O)[C@H]2[C@H](C)CCC=C(C)C	2356331296	YQRVRXGVKYSYLV-LTPLXHKKSA-N	392.536	4.521	0	1	GJAF	
O=C(NC1CCCCC1)c1cn(-c2cccnc2)c(-c2ccccc2Cl)n1	28702480	IJYZYKCNGXHUSI-UHFFFAOYSA-N	380.879	4.650	0	1	GJAF	in-vitro
Cc1nc(-c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)cs1	28712027	JHEXJESEDYTEIN-UHFFFAOYSA-N	397.685	4.510	0	1	GJAF	
Cc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1	28893147	RJXKZVWHSWCCMM-RUZDIDTESA-N	396.550	4.775	0	1	GJAF	
CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C/C(=O)O)ccc3OC)cc21	28952473	MSIJSINSLDDVQJ-CSKARUKUSA-N	393.483	4.803	0	1	GJAF	
COc1cc2c3c(c1OC)Cc1ccccc1C[C@H]3N(Cc1ccccc1)CC2	29041758	JFSITZSZKVIEHK-HSZRJFAPSA-N	385.507	4.950	0	1	GJAF	
O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](OCc2ccccc2)CC1	101140262	NHFGOQWLXHVPQK-OUYMBJHHSA-N	382.548	4.782	0	1	GJAF	
CCn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cccc2F)cn1	143462137	LRYKFWHCVGXLFS-UHFFFAOYSA-N	382.336	4.874	0	1	GJAF	
CCCCC1([C@@H](O)/C=C/[C@H]2CCC(=O)[C@@H]2CCCCSCC(=O)O)CCC1	169315241	NLRQQCQAQVDBQZ-PWTBIOASSA-N	396.593	4.847	0	1	GJAF	
CSc1ccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2c1	586921190	FRORXZQLXGXQOV-UHFFFAOYSA-N	394.521	4.926	0	1	GJAF	
Cc1ccc2c3c(cc(-c4cccc(NC(=N)N)c4)nc13)-c1ccccc1C2=O	586995968	LGZXIIAWZBEOOJ-UHFFFAOYSA-N	378.435	4.727	0	1	GJAF	
Cc1cc2[nH]c(-c3csc4c3CN(C(=O)OC(C)(C)C)CC4)nc2c(C)n1	587033228	FRXIFUZBONPMFT-UHFFFAOYSA-N	384.505	4.596	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4ccc(CCO)cc4[nH]3)c(F)c2)c(F)c1	587150299	CBDRNSJTCQDYAO-UHFFFAOYSA-N	380.394	4.719	0	1	GJAF	
COc1cc2nc([C@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c2cc1F	587192012	QFHUAHIHONPTPP-SFHVURJKSA-N	385.439	4.667	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(-c3ccccc3)nn3ccccc13)O2	587395101	OKUKWWPDZWUJKZ-XMMPIXPASA-N	383.451	4.773	0	1	GJAF	
CCc1ccc2c(c1)C(=O)c1ccccc1[C@@]21CC(=O)c2cc(C)cc(N)c2O1	587406401	GWPUWRISLGSBGI-VWLOTQADSA-N	383.447	4.593	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1sccc1-c1cccc(C=O)c1)O2	587411195	RROPPDBYCIUBFO-JOCHJYFZSA-N	377.465	4.999	0	1	GJAF	
COc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1OCC(F)F	587501264	BBPKJNRVHCNKLS-IBGZPJMESA-N	388.410	4.924	0	1	GJAF	
C[C@]1(c2cc(Cl)ccc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587549630	SDHXUJFWLCFNDQ-GHTZIAJQSA-N	381.815	4.505	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCc1cccc(Cl)c12	587551855	KOSKKJLXSQIOCE-SIKLNZKXSA-N	378.811	4.849	0	1	GJAF	
CC(C)n1nc(C2CC2)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587579527	DNGOVUKOJZRCMS-NZQKXSOJSA-N	390.439	4.750	0	1	GJAF	
Cc1nn(-c2ccccc2)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587580703	IZWJDHCPJYNXKY-QPPBQGQZSA-N	398.418	4.589	0	1	GJAF	
CC(C)(CN1CCCCCC1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587597436	VEPKHPYGJCSEOQ-NFBKMPQASA-N	395.499	4.625	0	1	GJAF	
CC[C@@H](C)c1ccc2[nH]c(C(=O)OC)c(C(=O)c3ccc(OC)cc3F)c2c1	587642439	NPHVQNWUOPAYGQ-GFCCVEGCSA-N	383.419	4.847	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc3ccc(Cl)cn23)N1	587703734	HCPUVGYTTJSVHF-XLFHBGCDSA-N	394.675	4.513	0	1	GJAF	
CCN(CC)c1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)o1	587743420	WNZWMQFOLFPOBZ-ZMZPIMSZSA-N	381.289	4.651	0	1	GJAF	
COc1ccc2c(c1)CCC[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587809501	QPJKCCSJPDQDMQ-YUNKPMOVSA-N	390.296	4.711	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2CCOc3ccccc32)N1	587835758	QJSXSCNMBVPWQJ-FRGNPEFRSA-N	376.269	4.730	0	1	GJAF	
CC[C@H](C(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC)c1ccccc1	587867651	MBEQOWPVBGMKAL-HNNXBMFYSA-N	389.377	4.807	0	1	GJAF	
CCOc1cc(C(C)=O)c(OCC)n1-c1cc(F)c(Br)cc1F	587943686	NPQDJIJJBGLTHG-UHFFFAOYSA-N	388.208	4.518	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@@]1(C)c1c(N)sc2c1CCC2	962396976	IKIKHFVJEHGAJT-NRFANRHFSA-N	383.586	4.541	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1cc(-c3ccc(C)cc3)no1)N(C)[C@@H](C)C2	962636671	SRKZJMQTOJMUAA-OYHNWAKOSA-N	378.472	4.633	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](C)(c1cnc(-c3ccccc3)s1)N(C)[C@H](C)C2	962642422	UNWNJKYWZQFWFC-IQMFZBJNSA-N	394.540	4.967	0	1	GJAF	
Fc1ccc2c(c1F)CC[C@@]21c2cccc(F)c2CCN1[C@@H]1CCSC1	962697858	IGHQYMJENPVCRN-LRTDBIEQSA-N	375.459	4.657	0	1	GJAF	
CC1(C)CC[C@@]2(CC[C@@H]3[C@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@]32C)OC1=O	1772605730	YVAJWBACBRSVPR-AMCKJGMUSA-N	395.543	4.744	0	1	GJAF	
COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)c1	1857593890	HBFNBIUDWKZWTH-XMMPIXPASA-N	382.463	4.964	0	1	GJAF	
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NOCc2ccccc2)cc1	1857597161	JKXBYSPOIDYTHH-UHFFFAOYSA-N	383.451	4.709	0	1	GJAF	
CC[C@H]1CCCCCCCCc2cc1c(C=c1[nH]c(=C3C=CC=N3)cc1OC)[nH]2	2356695533	LHGDELSTHOOWNP-SFHVURJKSA-N	391.559	4.709	0	1	GJAF	
Cc1ccccc1CNC(=O)COc1ccc(Cl)cc1C(=O)c1ccccc1	6523242	MSYIEAGYWMKNPR-UHFFFAOYSA-N	393.870	4.575	0	1	GJAF	
CN(C)[C@H]1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc2)C1	28117529	PBFAAFXCIXVYJS-VWLOTQADSA-N	399.538	4.675	0	1	GJAF	
CN1C(=O)[C@H](Cc2cn(C)c3ccccc23)N=C(c2ccccc2)c2ccccc21	28242915	ZUNJALSOZNDXCD-QFIPXVFZSA-N	393.490	4.603	0	1	GJAF	
CCCCCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1	28643912	KEVQSCOZZQWWOM-UHFFFAOYSA-N	386.503	4.929	0	1	GJAF	
CN(C)c1ccc(S(=O)(=O)Oc2c3ccccc3cc3sccc23)cc1	28826864	LKQYZGJFOLICJG-UHFFFAOYSA-N	383.494	4.888	0	1	GJAF	
O=C(c1sc2cc(F)ccc2c1Cl)N(Cc1ccco1)C1CCNCC1	95578450	CVSNPHSXVIJFNU-UHFFFAOYSA-N	392.883	4.681	0	1	GJAF	
CN1[C@H]2CC[C@@H]1C[C@@H](N(c1ccccc1)c1ccc(C(=O)N3CCCC3)cc1)C2	100759568	QANVKGAEBNRIDN-BKFWDETESA-N	389.543	4.686	0	1	GJAF	
Cc1cc(C(F)(F)F)nn1-c1ccc(NCc2c(F)cc(F)cc2F)nc1	149807968	CIGKJEOMTUZQNT-UHFFFAOYSA-N	386.299	4.624	0	1	GJAF	
CCOC(=O)c1ccc(CNCc2ccc(OCc3ccccc3)cc2)cc1	169325366	SAYUGTMPEUTUTC-UHFFFAOYSA-N	375.468	4.732	0	1	GJAF	
Nc1nc(NCc2ccc(-c3ccnc(C(F)(F)F)c3)cc2)c2ccccc2n1	169341031	OHUORLSQCHRXFX-UHFFFAOYSA-N	395.388	4.905	0	1	GJAF	
O=C(NCc1nc2ccc(SC(F)(F)F)cc2[nH]1)c1cc2c(s1)CCC2	587035205	QADQXTKXSLFFBR-UHFFFAOYSA-N	397.447	4.655	0	1	GJAF	
CC(C)(C)C(=O)N1CSC[C@H]1c1nc2ccc(SC(F)(F)F)cc2[nH]1	587042915	NMJMNCPMJHXOTN-LBPRGKRZSA-N	389.468	4.795	0	1	GJAF	
Oc1cccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c12	587165715	KDBGIERTBNAQPT-UHFFFAOYSA-N	399.429	4.745	0	1	GJAF	
O=C(/C=C\c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)Nc1ccccc1	587244306	NRSIGRZESIOSMB-SREVYHEPSA-N	381.741	4.767	0	1	GJAF	
Nc1cccc2c1[C@@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587338212	RCEUYYSQKZUDCX-ISKFKSNPSA-N	389.426	4.704	0	1	GJAF	
O=C1C[C@H](c2c(F)cncc2Br)Oc2c1ccc1c2CCCC1	587503424	FHTMSDKYVDXZQE-MRXNPFEDSA-N	376.225	4.569	0	1	GJAF	
C[C@H]1CN(c2ccccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C[C@@H](C)O1	587515313	SEUOIRNFIUEJHF-SRGWNRLKSA-N	391.511	4.886	0	1	GJAF	
Cc1cccc(-c2n[nH]cc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587594412	KSFQGBVWUCMEEP-YKSBVNFPSA-N	398.418	4.794	0	1	GJAF	
COc1cccc2c1CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587602147	WVJDNMXGGGGEBG-URXFXBBRSA-N	388.419	4.594	0	1	GJAF	
O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1cc(C(F)(F)F)ccn1	587659133	YDDKLYSTZYQBJI-UHFFFAOYSA-N	385.320	4.606	0	1	GJAF	
Cc1ccc(/C=C/[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587767846	JWXCMVOVOXOGHB-ZVCKQPPJSA-N	375.285	4.889	0	1	GJAF	
CCC[C@]1(c2ncccc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587773945	SQIKUYZWOQKTPI-DJJJIMSYSA-N	377.301	4.870	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@H]2[C@@H]2CCOC2)N1	587837030	YUGRZZGQBQBWGD-NFWAQSGPSA-N	382.317	4.544	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(OC(C)C)cc1	587868219	IDSBFSVZVHBUCI-UHFFFAOYSA-N	377.366	4.749	0	1	GJAF	
O[C@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1ccc(-c2ccccc2)cc1	653858611	IXTSJHJQHRFZQZ-ZNZIZOMTSA-N	390.571	4.553	0	1	GJAF	
COc1cc2c(cc1OC)[C@@]1(c3ccccc3-c3cc(F)ccc31)N(C)[C@@H](C)C2	962631167	JEHWZDQNLTXIFI-MQNRADLISA-N	389.470	4.992	0	1	GJAF	
Cn1c([C@@H]2c3ccc(F)cc3C[C@H]3CCCN23)nc2cc(C(F)(F)F)ccc21	963102555	KSJQXSRDUIFVOL-BEFAXECRSA-N	389.396	4.841	0	1	GJAF	
Cc1cc2c(cc1O)[C@]1(CCC[C@H](c3ccc(Cl)cc3)C1)N[C@H](C(=O)O)C2	963528481	SSUVLLYUCNRALO-WQFQCULDSA-N	385.891	4.506	0	1	GJAF	
COc1cc2[nH]c(-c3ccc(N4CCCCC4)cc3)c(C)c(=O)c2cc1OC	1772570824	KQHYYBXUNWEKFJ-UHFFFAOYSA-N	378.472	4.511	0	1	GJAF	
CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4C[C@@H]5CC[C@@H]6CCC[C@@]67CC[C@@]5(C7)[C@@]3(C)[C@@](C)(C4)[C@@]12O	2356442578	IJGTUSSWCLJELM-UYZVMPLSSA-N	398.587	4.754	0	1	GJAF	
O[C@@H]1CN2CCCC=CCCC[C@@]3(C2)[C@@H]1[C@H]1C=C2CCC=CCCCCN(C1)[C@@H]23	2356574997	WWSJRMSCARPXFL-FMTGGWRCSA-N	396.619	4.547	0	1	GJAF	
COc1ccc(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cc1OC	13437878	OKVKLZPKRNEJKI-UHFFFAOYSA-N	391.543	4.562	0	1	GJAF	
Oc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCC[C@H]1CCCNC1	13780297	WZNIGKOEGIWAPO-MRXNPFEDSA-N	399.922	4.754	0	1	GJAF	
Brc1ccc(OCc2nc3ccccc3[nH]2)c(Br)c1	27990490	PVVZLQGGWJXJRX-UHFFFAOYSA-N	382.055	4.667	0	1	GJAF	
Clc1cc(Cl)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1	66251247	BKDNDUOHLCCIDE-UHFFFAOYSA-N	397.375	4.967	0	1	GJAF	
Cc1ccc(S(=O)(=NS(=O)(=O)c2ccccc2)c2ccc(C)cc2)cc1	68588861	MYDAMZFLUSURGL-UHFFFAOYSA-N	385.510	4.578	0	1	GJAF	biogenic
CNC(=O)C(C)(C)[C@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1	72118086	USSPWQGMEIGGND-QFIPXVFZSA-N	399.498	4.537	0	1	GJAF	
Cc1c(CC(=O)NCc2ccc(F)cc2Cl)c(C(C)C)nn1-c1ccccc1	95565848	QXIHLXQAFYNKBG-UHFFFAOYSA-N	399.897	4.956	0	1	GJAF	
CCO/C(O)=C1/C(C)=Nc2nc(SCC)nn2[C@@H]1c1ccccc1Cl	103531428	FWGBPOURSMKKCR-JNINTMOKSA-N	378.885	4.545	0	1	GJAF	
Nc1c(CCc2ccccc2)oc2c(Br)cc(Cl)cc2c1=O	138381436	DMYUPGSWWSDVGS-UHFFFAOYSA-N	378.653	4.576	0	1	GJAF	
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@H]3CN=C4C=C(O)[C@@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@]12C	169370360	QSCGAVYHYGPGTM-IJPLKHQOSA-N	384.564	4.512	0	1	GJAF	
CC(=O)C(C(C)=O)c1ccccc1-c1nc2cc(C)cc(Br)c2[nH]1	586881423	FTZRHUITFUOXLH-UHFFFAOYSA-N	385.261	4.562	0	1	GJAF	
COC(=O)c1cccc2nc(-c3ccccc3C(=O)c3cc(C)ccc3C)[nH]c12	586881705	IACZGJMCBKADJM-UHFFFAOYSA-N	384.435	4.864	0	1	GJAF	
Cc1cc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2cc1F	586960302	OEZPRYCRDRVFBN-QHCPKHFHSA-N	395.297	4.513	0	1	GJAF	
COc1ccc2nc(-c3cccc(N=c4[nH]c(-c5ccccn5)cs4)c3)[nH]c2c1	587020634	DLPOZNFJZQZAOB-UHFFFAOYSA-N	399.479	4.923	0	1	GJAF	
CNc1cc(Cl)ccc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587067273	RICDQIYUVOAVAN-UHFFFAOYSA-N	376.716	4.974	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H](c2nc3cc(Cl)cc(Cl)c3[nH]2)C(F)(F)C1	587131925	GFJZXQQTAKLFOD-SECBINFHSA-N	392.233	4.839	0	1	GJAF	
COc1cccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c12	587138740	SUBSKCMLBVMGBO-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
CC[C@@H](Oc1ccccc1F)c1nc2cccc(I)c2[nH]1	587156309	TZETUMCDJZDLFE-CYBMUJFWSA-N	396.203	4.837	0	1	GJAF	
COc1nccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12	587158084	DOYDGRZLWRVZJZ-SFHVURJKSA-N	383.810	4.927	0	1	GJAF	
O=C(N[C@@H](c1ccccc1)c1nc2ccc3ncccc3c2[nH]1)c1ccccc1	587222934	LUXCXEGUSVLOEW-NRFANRHFSA-N	378.435	4.631	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Cl)c(Br)cc1F)O2	587381571	JEWXTGKNDJEQMM-HNNXBMFYSA-N	384.632	4.839	0	1	GJAF	
CCC[C@@H](N1CCCC1)[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587397247	YTPHYQZXOUQSRN-ISKFKSNPSA-N	378.516	4.702	0	1	GJAF	
CCCCOc1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC	587439829	DQFPSYMDGWEKEJ-UZUQRXQVSA-N	382.456	4.546	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(-n3cccn3)c(Cl)c1)CC2=O	587462898	SGXJEWIXXLWTJF-FQEVSTJZSA-N	382.847	4.890	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(F)cc(Br)c1)CC2=O	587465245	BRCYGSRMUFSIDI-KRWDZBQOSA-N	379.225	4.953	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1cc(C)sc1C)CC2=O	587492470	POOWSPICECRLJX-OAQYLSRUSA-N	388.485	4.749	0	1	GJAF	
Cc1ccc2[nH]c(C(=O)O)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2c1	587522081	CYBFJYHMRCVBSA-LJQANCHMSA-N	375.424	4.760	0	1	GJAF	
Cc1cc(F)cc2c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)n[nH]c12	587737347	ZJHIMFOHHRKJNE-LZVRBXCZSA-N	392.247	4.536	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(-c3ccccc3)on2)N1	587796879	RAJGLTVVQAPERM-WLRWDXFRSA-N	387.252	4.867	0	1	GJAF	
COc1cccc2c1CCC[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587810503	SUAHJVYEMXAONY-FKIZINRSSA-N	390.296	4.711	0	1	GJAF	
CC(=O)c1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587813858	FDKOMHVPEFYXSE-WLRWDXFRSA-N	376.269	4.589	0	1	GJAF	
CC[C@]1(c2ccc(O)cc2C)N[C@H](C)Cc2ccc(F)c(Br)c21	587835419	WALMRFOCKAEURV-CWTRNNRKSA-N	378.285	4.790	0	1	GJAF	
CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cc(F)cc(C(F)(F)F)c4[nH]1)(C3)C2	587949769	BFNVXHXYNYTFFY-ORMMXULVSA-N	396.384	4.874	0	1	GJAF	
Cc1ccoc1C(=O)Nc1ccc(N2Cc3cccc(Cl)c3C2=O)cc1F	653719905	KCPKPYOQOIGRML-UHFFFAOYSA-N	384.794	4.793	0	1	GJAF	
CCCCCc1ccc([C@]2(C(=O)OCC)NCCc3ccc(F)c(C)c32)cc1	962148662	SRQAGOUTJNAFPX-DEOSSOPVSA-N	383.507	4.819	0	1	GJAF	
CC1(C)OC(=O)C2=C(C[C@H](CCc3ccccc3)O[C@@H]2CCc2ccccc2)O1	199365646	IXHQSCXRGYEZFA-LEWJYISDSA-N	392.495	4.973	0	3	GJAF	
O[C@H](CN1[C@H]2CC[C@@H]1CC(c1ccccc1)C2)c1ccc(Br)cc1	13766713	MFENLEFQLPLCJU-VCYXJBJXSA-N	386.333	4.893	0	1	GJAF	
COc1cc(C(C)=O)ccc1OCCCN1CCC(Cc2ccc(F)cc2)CC1	13824919	HMAVUZUBSXMLQW-UHFFFAOYSA-N	399.506	4.761	0	1	GJAF	
COc1ccc(Cn2c3c(c4cc(C)ccc4c2=O)CCOc2ccccc2-3)cc1	40395385	RSJFSEDORICQNB-UHFFFAOYSA-N	397.474	4.969	0	1	GJAF	
CC(=O)Nc1cccc(Oc2cc(NCc3cccc4ccccc34)ncn2)c1	82067820	YTGFYIWOACSASL-UHFFFAOYSA-N	384.439	4.993	0	1	GJAF	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2ccc(F)cc2)C1	82139609	HFPRJZYRMRXZNK-HZPDHXFCSA-N	396.510	4.755	0	1	GJAF	
CCN(C(=O)c1ccccc1OCc1ccc(Cl)cc1)[C@@H]1CCC[C@H](N)C1	96286332	QXCUMEVOECPFAM-RBUKOAKNSA-N	386.923	4.651	0	1	GJAF	
CCC(=O)c1ccc2c(c1)CC[C@H]1[C@H]2CCCN1C(=O)c1ccc2c(c1)N=CC2	100620845	RURSWJNEWJPYQR-GMAHTHKFSA-N	386.495	4.872	0	1	GJAF	
CC(C)(C)c1ccc(NC(=O)N[C@H]2CCN(c3ccnc4ccccc34)C2)cc1	206921097	XCOZJLWWDMVIKB-IBGZPJMESA-N	388.515	4.933	0	1	GJAF	
CCC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CCC(C)=CCC[C@@]1(C)O[C@@H]1[C@@H]2O	253638679	SHQCLBASYLRLPN-QYYQSERESA-N	378.553	4.647	0	1	GJAF	
CCOc1ccc(-c2nc(C=O)sc2-c2cc(OC)c(OC)c(OC)c2)cc1	473097803	CIQNAILWFJUKKA-UHFFFAOYSA-N	399.468	4.714	0	1	GJAF	
CCCOc1cc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2cc1Br	586906101	JDDFINSUWKWTGW-YBEGLDIGSA-N	399.244	4.783	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4ccc(OC)cc4[nH]3)ccc12	586917450	CAEVQWBKCOYSNK-UHFFFAOYSA-N	378.428	4.600	0	1	GJAF	
COC(=O)[C@H](c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)C(F)(F)F	586992962	IXWFNUDIEQWSKI-KRWDZBQOSA-N	385.341	4.574	0	1	GJAF	
Clc1cc(Br)cc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c12	587016453	LTKLKLSPMBHMRX-LLVKDONJSA-N	384.686	4.954	0	1	GJAF	
Fc1cc2[nH]c(-c3cnc(Cc4ccccc4)s3)nc2cc1-n1cccn1	587022266	XAHMGPMPLSJLMR-UHFFFAOYSA-N	375.432	4.602	0	1	GJAF	
Cc1cc(C)c2nc(-c3cccc(=O)n3CCOc3ccccc3Cl)[nH]c2c1	587064196	OKJNRYCLOMTIRX-UHFFFAOYSA-N	393.874	4.741	0	1	GJAF	
Cc1c(-c2nc3cccc(C(F)(F)F)c3[nH]2)nnn1Cc1ccc(Cl)cc1	587073152	DDCFNVLRZSMPMJ-UHFFFAOYSA-N	391.784	4.850	0	1	GJAF	
O=C(NCc1nc2cccc(C(F)(F)F)c2[nH]1)c1cccc(C(F)(F)F)c1	587110738	AXEIYTMVMICQKH-UHFFFAOYSA-N	387.283	4.531	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1	587167440	NGIBPJAIQPBDMH-GFCCVEGCSA-N	394.237	4.773	0	1	GJAF	
CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cc(C(F)(F)F)ncc2[nH]1	587201581	SUYAFJOZEJWRFL-UHFFFAOYSA-N	386.418	4.558	0	1	GJAF	
O=C(Cc1ccccc1)NCCc1nc2ccc(Sc3ccccc3)cc2[nH]1	587228223	JMHZAQJEDAXPBC-UHFFFAOYSA-N	387.508	4.616	0	1	GJAF	
CN(C)c1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587335776	LFYIFFNREPCOQM-UPVQGACJSA-N	391.442	4.872	0	1	GJAF	
C[C@@]1(c2n[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587346352	MFALAPUEKPYPQT-NFBKMPQASA-N	388.398	4.682	0	1	GJAF	
COc1ccccc1C1=C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc2O1	587406220	AGHFFXQBRSFYGA-VWLOTQADSA-N	399.446	4.880	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(SC(F)F)c(OC)c1)[C@@H](C2)C3=O	587421933	BDPMPTTYSUQSTN-RNODOKPDSA-N	392.423	4.681	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cnc(Nc4ccc(F)cc4)s1)[C@@H](C2)C3=O	587426305	BYFXMDHINREYLN-YCRPNKLZSA-N	396.443	4.697	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCCC(C)C)(CC(=O)OCC)CC2=O	587483538	RBOXQRXJVPETGO-JOCHJYFZSA-N	376.493	4.828	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@](C)([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1	587517366	MAAKQSAKEOUGQH-WMZHIEFXSA-N	385.504	4.546	0	1	GJAF	
COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC(=O)C1CC1	587522697	GWEDJDLQCILCLC-NRFANRHFSA-N	392.451	4.596	0	1	GJAF	
COc1c(Cl)cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587543425	KLOMKSUOZSCALK-LAUBAEHRSA-N	382.799	4.757	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCc1ccc(Cl)cc1C2	587553275	VDOXZPGSPYAIOP-NFBKMPQASA-N	392.838	4.935	0	1	GJAF	
C[C@]1(c2cc3c(s2)CCC3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587617490	JUKWQURBNPUIHJ-DENIHFKCSA-N	378.449	4.819	0	1	GJAF	
CS(=O)(=O)c1ccc2[nH]c(-c3c[nH]c4ccc(F)cc34)c(C(F)(F)F)c2c1	587649901	MPZLVEIHAYRKNX-UHFFFAOYSA-N	396.365	4.878	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn3cc(Cl)ccc3n2)N1	587701415	BPNUJDDQTXKECH-VVVCHXIZSA-N	394.675	4.513	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cc(Cl)c(N)cc32)N1	587702882	XCFIRKALAZRHQD-YYSFKGJASA-N	395.703	4.548	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3cc(F)ccc3n2C)N1	587728634	FTRNJZROSYSHMN-APBUJDDRSA-N	391.259	4.843	0	1	GJAF	
CC[C@]1([C@@H]2CCOC(C)(C)C2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587832522	KMVGEXUHXMFIIJ-BBEJJTJUSA-N	384.333	4.933	0	1	GJAF	
Cc1cc(C)c2c(c1)OCC[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587836919	YSPBXPLAQIYGQO-XCLFUZPHSA-N	390.296	4.765	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=S)NCC(F)(F)F	587854503	GBCUTHVMJMLTHY-UHFFFAOYSA-N	398.237	4.541	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1cccs1	587867003	PCIBAZKYEVEZDZ-UHFFFAOYSA-N	380.391	4.912	0	1	GJAF	
COc1ccc(CCCc2nc3cc(C)cc(Br)c3[nH]2)cc1OC	587926992	QOHGCOZTPZAAFC-UHFFFAOYSA-N	389.293	4.826	0	1	GJAF	
COc1cccc([C@@H](C)Cc2nc3ccc(I)cc3[nH]2)c1	587929462	BDLNJTSTCCRVNR-NSHDSACASA-N	392.240	4.522	0	1	GJAF	
O=c1cc(-c2ccccc2OCc2cccc(F)c2)ccn1[C@H]1CCCC[C@@H]1O	653697860	XJZTXWHTRWBYTO-VXKWHMMOSA-N	393.458	4.709	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C[C@]21NCCc2cc(-c3ccccc3)ccc21	962659925	BFRUFHAMXILNMQ-NIRIFSCTSA-N	390.527	4.581	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@@H]3c1cccnc1Oc1ccc(C)cc1	963060327	SFRNIRXIHKTMPW-XMMPIXPASA-N	397.478	4.974	0	1	GJAF	
COc1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1	715425	XAMAVJHKGJZVBN-UHFFFAOYSA-N	380.831	4.853	0	3	GJAF	
Cc1cc(=O)oc2cc(CN3C(=O)[C@H](n4c(C)ccc4C)c4ccccc43)ccc12	206030657	WLIYYUGACSJJEX-XMMPIXPASA-N	398.462	4.656	0	3	GJAF	
CC1(C)CN=C2N(C1)c1ccccc1[C@@]2(NC(=O)c1ccccc1)c1ccccc1	3778758	BREAZWUXTMBIOE-SANMLTNESA-N	395.506	4.619	0	1	GJAF	
OC[C@H]1O[C@H](c2ccc3c(c2)OCO3)C=C[C@@H]1Oc1ccc(C2CCCC2)cc1	7992153	KNTJBFBRXBXFAK-ODGPQVTHSA-N	394.467	4.509	0	1	GJAF	
CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(OC)cc12	40431232	GMZYCEWKGAOCTJ-UHFFFAOYSA-N	378.472	4.675	0	1	GJAF	
COc1ccc(NC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1	40896520	ICGQRUIRLDMJBD-UHFFFAOYSA-N	384.867	4.521	0	1	GJAF	
CC[C@]1(COC(=O)Nc2ccc(F)cc2)OC(=O)Nc2ccc(Cl)cc21	45259192	WNPJVICRCZZELS-GOSISDBHSA-N	378.787	4.895	0	1	GJAF	
C[C@H](CNC(=O)c1c[nH]c2ccccc12)c1cccc(C(=O)c2ccccc2)c1	53314844	YFANRWHZJMXANR-QGZVFWFLSA-N	382.463	4.932	0	1	GJAF	
O=c1[nH]nc(-c2ccnc(Nc3ccccc3)c2)n1-c1ccc2ccccc2c1	66259486	ZRSKGCIFXQCBBO-UHFFFAOYSA-N	379.423	4.519	0	1	GJAF	
CC(C)CN(CC(C)C)C(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccco1	82143076	QCDZNMUMLCPXSY-UHFFFAOYSA-N	398.551	4.727	0	1	GJAF	
Cc1cccc(-c2nc(NCC3CC3)ncc2C(=O)N[C@H]2CCCC[C@@H]2C)c1	82145148	WRAOFXHUFIADIN-JXFKEZNVSA-N	378.520	4.582	0	1	GJAF	
Cc1csc(N(C(=O)[C@@H](C)Sc2ccc(-c3ccccc3)nn2)C2CC2)n1	84758924	PUVLCLUXGUVHNN-CQSZACIVSA-N	396.541	4.585	0	1	GJAF	
COc1c2c(cc(O)c1-c1c(C)cc3cc(C)cc(OC)c3c1O)C[C@H](C)N=C2	95486023	FQNCOMCESLWXJZ-AWEZNQCLSA-N	391.467	4.916	0	1	GJAF	biogenic,in-vitro
Fc1ccc2[nH]cc([C@H]3CC[C@@H](NC[C@@H]4COc5ccccc5O4)CC3)c2c1	101008646	FIUWSYFTOFHJOS-KBAYOESNSA-N	380.463	4.763	0	1	GJAF	
Cc1c(Cl)cccc1Oc1cccn2c([C@]34CC[C@@H](C[C@H]3O)C4(C)C)nnc12	101426890	HDTFLZKXPWINMP-OHOGDBNVSA-N	397.906	4.922	0	1	GJAF	
Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CCc4cc(C(C)(C)C)ccc43)cccc21	143453800	DGIPPYXKHCXTNT-HXUWFJFHSA-N	389.499	4.645	0	1	GJAF	
Fc1cccc(CNc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)c1	147028457	SEBKOZFHVGMEEY-UHFFFAOYSA-N	398.445	4.621	0	1	GJAF	
C[C@H](C(=O)Oc1ccc(C(N)=S)cc1)c1ccc(-c2ccccc2)c(F)c1	149206743	CKARSDXNIPBUGS-AWEZNQCLSA-N	379.456	4.836	0	1	GJAF	
CC(C)c1nccn1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1	221603186	LULCFBGABRHYJW-UHFFFAOYSA-N	388.446	4.508	0	1	GJAF	
COc1ccccc1Cc1c(O)nc(O)nc1[C@H]1CC[C@@H](c2ccccc2)CC1	254132369	NDLLRHKTGJQNKH-HDICACEKSA-N	390.483	4.929	0	1	GJAF	
CC(C)(C)c1ccc2nc(-c3ccoc3COc3ccc(C=O)cc3)[nH]c2n1	586901211	RFADAAQCBMDPKC-UHFFFAOYSA-N	375.428	4.907	0	1	GJAF	
Cn1cc2c(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)cccc2n1	586986870	GJBMKEYJNGQMFN-UHFFFAOYSA-N	377.403	4.706	0	1	GJAF	
Cc1c(Br)cc2nc(C[C@H](N)c3ccccc3Cl)[nH]c2c1C	587058738	YTPQAEQLOQJXNX-AWEZNQCLSA-N	378.701	4.838	0	1	GJAF	
Oc1c(F)cc(F)cc1-c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	587134309	MBUMLTIECPWVKS-UHFFFAOYSA-N	393.109	4.995	0	1	GJAF	
Fc1cc(Br)c(Cl)cc1-c1nc2c(F)cnc(Cl)c2[nH]1	587136179	DKTHQDKYJYCGIE-UHFFFAOYSA-N	378.991	4.972	0	1	GJAF	
Oc1nc2cc3nc([C@@H](Oc4ccc(F)c(F)c4)c4ccccc4)[nH]c3cc2[nH]1	587152284	ZBFHCZBRGZRCAO-IBGZPJMESA-N	392.365	4.591	0	1	GJAF	
Cc1c(Br)cc2nc(-c3cc(Br)cnc3F)[nH]c2c1C	587178083	PAEWBVBTVYHTNN-UHFFFAOYSA-N	399.061	4.906	0	1	GJAF	
Fc1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1F	587183053	AHZFTULIBKOIKE-QPJJXVBHSA-N	382.151	4.616	0	1	GJAF	
Clc1cc(I)cc(-c2nc3cc(Cl)ncc3[nH]2)c1	587183386	YPEQBYWSELCAFX-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(/C=C/c3cccc(I)c3)nc12	587183742	IFFJVHANLKNVQE-AATRIKPKSA-N	395.631	4.695	0	1	GJAF	
CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2cc(F)c(F)c(F)c2[nH]1	587192209	SDICCWAJFJEKMA-KRWDZBQOSA-N	391.393	4.937	0	1	GJAF	
Cc1cc(Br)c2[nH]c([C@H]3CCC[C@@H]3NC(=O)OC(C)(C)C)nc2c1	587233284	LSZZUHVZKMQQJF-AAEUAGOBSA-N	394.313	4.795	0	1	GJAF	
C[C@@]1(C(F)(F)C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587327521	GVRXANSCIRUNRH-GDBMZVCRSA-N	390.279	4.847	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(COc3ccc(F)cc3F)o1)O2	587385934	RGBZORAGNOSMFG-FQEVSTJZSA-N	385.366	4.734	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(Br)ccnc1Cl)CC2=O	587456459	PBYFYDJZCPNNFE-CQSZACIVSA-N	396.668	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(-n3cccn3)c(F)c1)CC2=O	587467986	VPRZKCYGXUFYEA-JOCHJYFZSA-N	380.419	4.550	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCCC(=O)OC)(c1cccs1)CC2=O	587495742	SJPOPHQKMPIWRO-NRFANRHFSA-N	388.485	4.610	0	1	GJAF	
Cn1nc(C(F)(F)F)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1Cl	587509478	SSJFRTGGLHXWJE-ZDUSSCGKSA-N	384.785	4.678	0	1	GJAF	
Cc1cc(C)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cn1cncn1	587516546	DAXGNOUOBQJGMI-QHCPKHFHSA-N	387.483	4.529	0	1	GJAF	
CCOC(=O)[C@@]1(c2cc(C)cc(C)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587520536	DYXGXRQAEWXYPZ-DEOSSOPVSA-N	378.468	4.606	0	1	GJAF	
COc1ccc2nc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc2c1	587587621	PCGNBGVWQFXRDG-QPPBQGQZSA-N	399.402	4.652	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3[nH]nc(Cl)c3c2)N1	587708538	YTDIJKNEWQSWMU-BCTVWOGZSA-N	394.675	4.742	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C)c3cc(F)ccc23)N1	587736473	VZKKZKGLBORTSF-OVWNDWIMSA-N	391.259	4.843	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(-c3cncnc3)c2)N1	587779991	XECRWPZQGODZHJ-MPBGBICISA-N	398.279	4.669	0	1	GJAF	
CCOc1ccc(C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587799121	AGXMFZQUZTYYNU-XCLFUZPHSA-N	392.312	4.979	0	1	GJAF	
CCOc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OC	587803122	WNENCYGGKSNTKV-BBATYDOGSA-N	394.284	4.619	0	1	GJAF	
Cc1ccc2c(c1)OCCC[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587836654	WZSHDWSFINYCIC-ZUOKHONESA-N	390.296	4.847	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1cc3sccc3nc1Cl)N(C)[C@@H](C)C2	962618762	DTCHQZBTSNHYJD-JEOXALJRSA-N	388.920	4.933	0	1	GJAF	
C[C@@]1(c2ccc(Cl)cc2Cl)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962729231	HHVZWUIWQJOMDM-DOTOQJQBSA-N	388.216	4.903	0	1	GJAF	
CC[C@@]1(CC(=O)NC2CCCC2)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21	1857584611	VYDBOIQAMVARDZ-RPWUZVMVSA-N	379.548	4.706	0	1	GJAF	
COC(=O)Nc1oc2cnccc2c1N(C(=O)OC)c1ccc(F)c(Cl)c1	1857653572	AZYAPGWYWIPFQP-UHFFFAOYSA-N	393.758	4.703	0	1	GJAF	
Cc1ccc(C)n1[C@H]1C(=O)N(Cc2ccc(Cl)nc2)c2ccc(Cl)cc21	206029140	ZOGFWECDYAUOSP-LJQANCHMSA-N	386.282	4.943	0	3	GJAF	
COCCNC(=O)c1c(-c2ccccc2F)noc1-c1ccc(C(C)C)cc1	2483139	QGWYEQOZYLAMGM-UHFFFAOYSA-N	382.435	4.647	0	1	GJAF	
O=C1/C(=C\c2ccccc2)N=C2SC=C(c3ccc(Br)cc3)N12	4168664	UDQSUVZPTZEFQD-XNTDXEJSSA-N	383.270	4.734	0	1	GJAF	
COc1ccc(N2C(=O)c3c(c4ccccc4n3C)[C@H]2c2cccc(OC)c2)cc1	4913130	OCDPLBBQIWEILH-HSZRJFAPSA-N	398.462	4.945	0	1	GJAF	
CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)[nH]n3)cnc21	13804915	NYZGVHALABTAEB-UHFFFAOYSA-N	376.460	4.581	0	1	GJAF	
O=c1c2cc(F)ccc2nc(COc2ccccc2F)n1-c1ccccc1Cl	13862783	UXKCYAGWXRNTTH-UHFFFAOYSA-N	398.796	4.896	0	1	GJAF	
CCOc1cc2c(cc1O)C(=O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12	38159537	BFVRIFSFSLMCSR-WEBLFEISSA-N	386.488	4.609	0	1	GJAF	
Cc1c(-c2cccc(C(C)(C)NCCCN3CCCCC3)c2)cnc(N)c1C	45322171	SVXQAKVXOLZGJL-UHFFFAOYSA-N	380.580	4.648	0	1	GJAF	
COC(=O)[C@]1(c2ccccc2)C(=O)N(C(C)(C)c2ccc3ccccc3c2)C=C1C	103278001	WBPXTHLZYAWDDD-AREMUKBSSA-N	399.490	4.932	0	1	GJAF	
C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2c1cncc(F)c1)[C@H]1C[C@H]1C1=CC(=O)NCC[C@@]13C	148067773	SBBHPJAOSNHQBK-BPTGSCHKSA-N	392.518	4.759	0	1	GJAF	
O=C(Nc1cc(F)cc(F)c1)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1	169721984	PVCQLQVJMVNDAU-BETUJISGSA-N	394.377	4.560	0	1	GJAF	
CC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1	206932476	VIBBWXKXMSGWFK-QBODLPLBSA-N	392.908	4.915	0	1	GJAF	
OCCc1ccccc1Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1	216346674	NHBQIUBQWLGHNU-UHFFFAOYSA-N	398.470	4.637	0	1	GJAF	
Nc1cnc(-c2ccc(C3CCC3)c(OCc3ccc(Cl)cn3)c2F)cn1	224565247	KWXKASHEGVNTMD-UHFFFAOYSA-N	384.842	4.760	0	1	GJAF	
Cc1cccc(Cn2nc3c4ccccc4n(Cc4ccccc4)cc-3c2=O)c1	299830977	ZMACWSPJRVEWBB-UHFFFAOYSA-N	379.463	4.708	0	1	GJAF	
c1ccc2c(c1)nc(-c1cscn1)n2Cc1nc2ccc3c(c2[nH]1)CCCC3	587029850	UNHDCZQUDOWCLK-UHFFFAOYSA-N	385.496	4.963	0	1	GJAF	
Clc1ncc2nc(CCN3c4ccccc4Sc4ccccc43)nc-2[nH]1	587040146	KVMRGLCIWWLFJI-UHFFFAOYSA-N	379.876	4.803	0	1	GJAF	
Cc1ccc2c3c(cc(-c4cnc5c(c4)ncn5C)nc13)-c1ccccc1C2=O	587096439	BIZRCHONHNBLDV-UHFFFAOYSA-N	376.419	4.703	0	1	GJAF	
Cc1cc(F)c2[nH]c(-c3ccc(NC(=O)Cc4ccccc4C)cc3O)nc2c1	587241324	YYJZDJNXUCIOIB-UHFFFAOYSA-N	389.430	4.873	0	1	GJAF	
COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1F	587339270	YKTZDLRMLCDTTJ-GGAORHGYSA-N	396.389	4.953	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3c(c1)CCN3Cc1ccccc1)O2	587398825	IIZKKYIIGUXDDX-DEOSSOPVSA-N	384.479	4.846	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(OCc3ccccc3)ccc1O)O2	587401146	VQOCOIZWZZOBFW-QFIPXVFZSA-N	375.424	4.568	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(c4cc(Br)ccc4CC1(C)C)[C@@H](C2)C3=O	587417828	MRKXIOLCXYYIGJ-HRAATJIYSA-N	399.284	4.683	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(O)c1Br)CC2=O	587456298	MPGCEHLPKDZOIQ-INIZCTEOSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(NC(=O)C(C)C)c1)CC2=O	587467504	ALYDMCYTSBORQJ-HSZRJFAPSA-N	381.472	4.820	0	1	GJAF	
CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587508218	ACSIUEXLGLNUOY-AZUAARDMSA-N	387.520	4.839	0	1	GJAF	
O=C1C[C@@H](c2ccccc2OC[C@@H]2CCCO2)Oc2c1ccc1c2CCCC1	587530584	DOLYXJUKZUGORT-SBUREZEXSA-N	378.468	4.830	0	1	GJAF	
O=C1C[C@H](c2ccccc2OC2CCOCC2)Oc2c1ccc1c2CCCC1	587535702	NIDVKUIVMOPEPR-HSZRJFAPSA-N	378.468	4.830	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587578534	APSDSEPKHYMSRA-NFBKMPQASA-N	392.455	4.663	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ncccn2)cc1	587585860	HTYWLDFGUQORET-REWPJTCUSA-N	396.402	4.552	0	1	GJAF	
COc1cccc2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[nH]c12	587590579	SRBOUWFHQUDFIS-CVDCTZTESA-N	387.391	4.585	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CSCc1ccccc1	587613630	OIIYHYLWSTXUGP-PMACEKPBSA-N	378.449	4.656	0	1	GJAF	
C[C@@H]1CSc2ccccc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587617248	JKPYSSHZFHWTSS-ZTWLPKFNSA-N	390.460	4.991	0	1	GJAF	
COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl	587697873	UQIYDVARTCAOPG-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
CCO/C=C\[C@]1(C(F)(F)Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21	587707858	XIDCLJWBHNURNK-OOMMFRSMSA-N	398.650	4.700	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3cccnc3)CCC2)N1	587780127	YPWOISMQCRTWJL-ZUOKHONESA-N	387.296	4.980	0	1	GJAF	
CCOC(=O)[C@@H]1CCC[C@H]([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C1	587800686	YGVXXUQMIYYVPF-KEIZMWOVSA-N	398.316	4.533	0	1	GJAF	
Cc1ccc(-c2cccc(CO)c2)cc1C(=O)Nc1c(C)ccc(C(=O)O)c1C	653699647	YVEYHCMGKDKZQI-UHFFFAOYSA-N	389.451	4.722	0	1	GJAF	
CN(Cc1ccc(F)cc1)Cc1ccc(CN(C)Cc2ccc(F)cc2)nc1	653837934	UWWMNKNYIBCQGL-UHFFFAOYSA-N	381.470	4.624	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@H]1c1cc(Cl)cc2nc(N)oc12	962378866	ZZGIWIBNOJMFBL-SFHVURJKSA-N	398.919	4.611	0	1	GJAF	
CC(C)n1ncc2c(C(=O)Nc3ccc(F)cc3)nc(-c3cccs3)nc21	1772642016	NIJOHIYTWBSUMZ-UHFFFAOYSA-N	381.436	4.527	0	1	GJAF	
COc1ccc(NC(=O)c2ccc3cccc(O)c3n2)cc1OC1CCCC1	1857573512	KIEVMXVQRNMTHK-UHFFFAOYSA-N	378.428	4.523	0	1	GJAF	
COc1ccc(C(c2ccc(OC)c(OC)c2)[C@H](C)[C@@H](C)CCO)cc1OC	2356611969	PLIRGXSBVYCXHC-JKSUJKDBSA-N	388.504	4.508	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCCc1ccc(F)cc1	4214469	KIJZLTWVIJGEHE-RTWAWAEBSA-N	386.467	4.792	0	1	GJAF	
O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21	6583046	DCEZOJIOLWHWEV-UHFFFAOYSA-N	387.218	4.867	0	1	GJAF	
CC(C)(C)c1cnc(CSc2cnc(NC(=O)Cc3ccccc3)s2)o1	13559932	BGUWRJYBIRDXKI-UHFFFAOYSA-N	387.530	4.902	0	1	GJAF	
CC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3cc(F)c(OC)cc3C)ccnc21	38826935	AVTCHXMKHPBICP-GOSISDBHSA-N	381.451	4.584	0	1	GJAF	
O=C(Nc1cccc(Cl)c1)Nc1cccn(Cc2ccccc2Cl)c1=O	64527584	XCIOYIKQWJXFSP-UHFFFAOYSA-N	388.254	4.847	0	1	GJAF	
CCCCC[C@@H](c1ccc(O)cc1O)c1cc(Br)c(O)cc1O	73195752	QEZDOEXLTZNSKA-LBPRGKRZSA-N	381.266	4.984	0	1	GJAF	
Cc1ccccc1CNc1ncnc2c1nc(-c1ccccc1)n2C[C@H]1CCCO1	82180101	TYWAIMJTIMCARG-HXUWFJFHSA-N	399.498	4.593	0	1	GJAF	
c1ccc(CN2CCC(Oc3ncnc4c3ccn4Cc3ccccc3)CC2)cc1	84604493	BAOSULLFFBZYSX-UHFFFAOYSA-N	398.510	4.523	0	1	GJAF	
CCn1c(CNc2ccccc2)nnc1SCc1nc2ccc(Cl)cc2o1	84689842	SXXIIWDKNIMVOA-UHFFFAOYSA-N	399.907	4.997	0	1	GJAF	
CCOC(=O)[C@H](c1ccc(C)cc1)C(c1ccc(O)cc1)c1ccc(O)cc1	96931874	QCTXOWAQCQGYIL-HSZRJFAPSA-N	376.452	4.885	0	1	GJAF	
CN(C)C(=O)Oc1cccc(OCCCOc2ccc(C(F)(F)F)cc2)c1	103172150	UBERCENTKPAOHO-UHFFFAOYSA-N	383.366	4.614	0	1	GJAF	
Cc1ccccc1-c1cc(Nc2cccc(N3CCC[C@@H]3C)n2)c2nccn2n1	207382596	YFEFNYUTVVEZTC-KRWDZBQOSA-N	384.487	4.832	0	1	GJAF	
CC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@H]32)C1	255265154	SMOKXAYUYIKLDV-VOPHJKFFSA-N	384.608	4.726	0	1	GJAF	
Oc1cccc2c1OCC(c1nc3cc(Cl)c(OC(F)(F)F)cc3[nH]1)=C2	586907755	KBZQKALJSCPQCT-UHFFFAOYSA-N	382.725	4.754	0	1	GJAF	
CC(C)(C)c1ccc2nc(CNC(=O)c3cccc(C(F)(F)F)c3)[nH]c2c1	587112199	QMDJMPXWMKSTLI-UHFFFAOYSA-N	375.394	4.809	0	1	GJAF	
Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc4cn[nH]c4cc3[nH]2)c(F)c1	587145604	ZYUXSBBACVIHSE-UHFFFAOYSA-N	386.386	4.919	0	1	GJAF	
O=C(O)c1cc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2cc1F	587152368	ZSACJISBWFMDIA-IBGZPJMESA-N	398.340	4.847	0	1	GJAF	
Fc1ccc(O[C@@H](c2ccccc2)c2nc3cnc(Cl)[nH]c-3n2)c(Cl)c1	587159825	VHVWGNFZDNPMHS-HNNXBMFYSA-N	389.217	4.919	0	1	GJAF	
CC(C)Oc1ccc2nc([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2c1	587167051	GETQDZAIRJTWSF-LJQANCHMSA-N	382.439	4.858	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1ccccc1[C@@H](C(=O)O)C3	587206402	KGXXWTOZOAKUOP-SFHVURJKSA-N	377.399	4.838	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cccc(OC[C@H]4CO4)c3)nc3cccc1c23	587208925	GFILSOJSFLEOCD-KRWDZBQOSA-N	379.415	4.891	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3c1cnn3-c1cccc(C)c1C)O2	587390044	FLCCFTZXQOFGTJ-XMMPIXPASA-N	387.483	4.577	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Br)cc(F)c1O)CC2=O	587468986	ZUEMXUDFGDOFCC-INIZCTEOSA-N	395.224	4.658	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(NC(=O)C3CCC3)c1)CC2=O	587471406	RVJPWGCZFBCKMA-XMMPIXPASA-N	393.483	4.964	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](C(C)C)C[C@H]1C(=O)OCC)CC2=O	587480854	PNMGVRUDQHBJRW-KFCXZAFISA-N	388.504	4.684	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCc1ccc(Cl)cc12	587552388	QYVCKCNHZBJVLL-UGKGYDQZSA-N	378.811	4.849	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccoc2Br)N1	587683220	OFAXTBFNILOZFU-WPPNPWJKSA-N	389.062	4.567	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)ccc3nccn23)N1	587704638	KDIZXFHDSLYHOZ-ABKXIKBNSA-N	394.675	4.513	0	1	GJAF	
Cc1cccc([C@@]2(CCc3ccccc3)NCCc3ccc(C(=O)N(C)C)cc32)c1	962930181	LGWMNTKAUCTICZ-HHHXNRCGSA-N	398.550	4.719	0	1	GJAF	
CCOP(=O)(C[C@@]1(c2ccccc2)NCCc2cc(Cl)ccc21)OCC	963390877	NZTBKVNLTCXJEZ-FQEVSTJZSA-N	393.851	4.995	0	1	GJAF	
COc1ccccc1/C=C/c1nc2ccccc2c(=Nc2ccc3c(c2)OCO3)[nH]1	1857574876	OVDBDNFZYMESOZ-JLHYYAGUSA-N	397.434	4.703	0	1	GJAF	
COc1cc(C(=O)O[C@@H]2CC(C)=CCC[C@@](C)(O)C=C[C@H]2C(C)C)ccc1O	2132938	AXMOKBGJJAVUOP-JXHRLWIKSA-N	388.504	4.636	0	1	GJAF	biogenic
CN(c1ccc2[nH]c(=O)c(CSCc3ccccc3)nc2n1)C1CCCCC1	2497979	FMKHNLXHDRDASC-UHFFFAOYSA-N	394.544	4.520	0	1	GJAF	
COc1ccc2c(c1)OC[C@@H]1c3cc(O)c(OCC4CCCCC4)cc3O[C@H]21	6484853	BZFZBVCGXBWVOR-WZONZLPQSA-N	382.456	4.970	0	1	GJAF	
O=c1c(-c2cccc(Cl)c2)cccn1[C@H](CN1CCCC1)c1ccccc1	13436640	JPUTZCOAZTZEHB-JOCHJYFZSA-N	378.903	4.854	0	1	GJAF	
N=C(CCCc1c[nH]cn1)NCC[C@@H](c1ccc(Cl)cc1)c1ccccn1	13490257	BODDNEXOKSACRX-IBGZPJMESA-N	381.911	4.570	0	1	GJAF	
Fc1ccc([C@@H]2NCCO[C@@]23CC[C@H](c2ccccc2C(F)(F)F)CO3)cc1	13817760	SJKYOVFCBLAVEU-RYGJVYDSSA-N	395.396	4.796	0	1	GJAF	
CN(c1ccc2c(c1)OCCO2)c1cc(-c2ccc(C(C)(C)C)cc2)ncn1	14974044	MVDVGIXKGPAUIJ-UHFFFAOYSA-N	375.472	4.980	0	1	GJAF	
COc1cc(N[S@@](=O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC	72114967	VNGVPVOWSARLEW-HHHXNRCGSA-N	383.469	4.514	0	1	GJAF	
Cc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)c(N)c3ccccc3c2s1	84757420	IJGPZVVKMJTJDL-UHFFFAOYSA-N	388.901	4.826	0	1	GJAF	
COc1cc(NC(=O)N[C@@H](C)Cc2ccc(F)cc2)ccc1-c1ccnc(C)c1	95578259	XSJAOZBTZLHJCA-INIZCTEOSA-N	393.462	4.957	0	1	GJAF	
COCCN(C)Cc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1	95586836	ZNKBTWMPGNYFEX-UHFFFAOYSA-N	399.498	4.514	0	1	GJAF	
O=C(Nc1cc(F)ccc1F)[C@H]1C(=O)N2c3ccccc3Sc3cccc1c32	100658596	NFZJDVXEIPIQQA-SFHVURJKSA-N	394.402	4.830	0	1	GJAF	
COc1ccc(-c2cc(C(N)=O)nc3cc([C@@H](C)Cc4cccnc4)ccc23)cc1	221603490	SLSRIELIUCLTJB-INIZCTEOSA-N	397.478	4.751	0	1	GJAF	
CC(C)CCC[C@H](CO)CCC[C@H](C)CCC[C@H](C)COS(=O)(=O)O	238770962	ZTZHRMUWSWUAHB-QYZOEREBSA-N	380.591	4.853	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3ccccc3OCc3cscn3)nc2c1	587029411	PHXFBEGAVFVVGS-UHFFFAOYSA-N	399.859	4.705	0	1	GJAF	
Clc1cnn(COc2cccc(-c3nc4cnc5ccccc5c4[nH]3)c2)c1	587082563	SHNXEUCFWDVHAM-UHFFFAOYSA-N	375.819	4.665	0	1	GJAF	
O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2cc(Cl)c(F)c(F)c2[nH]1	587108604	FJHKHHTVLWMELI-UHFFFAOYSA-N	376.668	4.879	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cncc(Cl)c4[nH]3)cc2F)c1	587144433	XITXAMUPJSLBQI-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
O=C(NCCc1nc2ccc(SC(F)(F)F)cc2[nH]1)OCc1ccccc1	587227931	CYWXDHWIRCVRIM-UHFFFAOYSA-N	395.406	4.644	0	1	GJAF	
Cc1ccc(NC2(c3nc4ccc(CN5CCOCC5)cc4[nH]3)CCCC2)cc1	587237289	QSHQLTYNBFGNKB-UHFFFAOYSA-N	390.531	4.585	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCCN3CCCC[C@H]3C)cc1)O2	587395451	MGBGAHZYMOWUPH-HXOBKFHXSA-N	394.515	4.537	0	1	GJAF	
O=C1C[C@H](c2ccc(OC[C@H]3CCCO3)cc2)Oc2c1ccc1c2CCCC1	587536836	XAGLVESTOOXNJQ-AUSIDOKSSA-N	378.468	4.830	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Cl)nc1Cl	587554304	WZBDUWGZTKFQHA-QAPCUYQASA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccnc2ccc(F)cc12	587569466	LNLCLQDAVGTDLI-NZQKXSOJSA-N	387.366	4.782	0	1	GJAF	
CCN(C)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587572117	NNYKJHVHPGAKRA-QPPBQGQZSA-N	389.451	4.725	0	1	GJAF	
CC(C)C[C@]1(c2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587774360	MTBLZKLBILLEIF-BFUOFWGJSA-N	377.301	4.807	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3cncnc3)c2)N1	587779993	XECRWPZQGODZHJ-YUNKPMOVSA-N	398.279	4.669	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3c(c2)CCCN3)N1	587793772	LCCNQHFOBSGKDX-MPBGBICISA-N	389.312	4.744	0	1	GJAF	
CCOc1cccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587802228	QDTGBXAHVCUNIN-HXPMCKFVSA-N	378.285	4.785	0	1	GJAF	
CC[C@@]1(C2CCC(OC)CC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587813685	WNDRVYJOKFZNBV-QIBHSBDWSA-N	384.333	4.933	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC3(CCOCC3)CC2)N1	587833031	DULZYMNUQVMSQI-CYBMUJFWSA-N	382.317	4.689	0	1	GJAF	
Cc1nc2scc(C)n2c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587854851	HHAMVKQGSHOAEF-ANRSDYALSA-N	394.313	4.538	0	1	GJAF	
Cc1cc2c(cc1F)[C@](CC(C)(C)C(=O)O)(c1ccc(Cl)cc1)NCC2	962376612	PVUUOYNSJLWISX-NRFANRHFSA-N	375.871	4.678	0	1	GJAF	
C[C@@]1(c2csc3ccc(F)cc23)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962731738	UBFQBGDOONKHKJ-VQIMIIECSA-N	393.405	4.950	0	1	GJAF	
O=C(O)CCc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1	1772611445	YBFQMKZQEYYXSK-UHFFFAOYSA-N	387.361	4.923	0	1	GJAF	
Cc1ccc(NC(=O)N[C@@H](C(=O)Nc2cc(F)ccc2F)c2ccccc2)cc1	1857644739	WUHFDUUVVVMEPE-HXUWFJFHSA-N	395.409	4.775	0	1	GJAF	
CC(C)C[C@H]1CNC(=S)N1CC1CCN(CCCC2CCCCC2)CC1	61936116	ORGRSJFLWILYAX-NRFANRHFSA-N	379.658	4.664	0	3	GJAF	
COc1ccc(CNc2ccnc(-c3ccccc3C(F)(F)F)n2)c(OC)c1	4268042	LHCDSAKFDXJKMH-UHFFFAOYSA-N	389.377	4.792	0	1	GJAF	
COc1cc([C@@H]2CN=C(c3ccc4c(ccn4C4CC4)c3)O2)cc(OC)c1OC	27523558	OPUPJJABXJDJMO-NRFANRHFSA-N	392.455	4.520	0	1	GJAF	
Cc1cc([C@@H](c2ccc(Oc3ccccc3)cc2)N2CCN(C)CC2)sn1	28251282	YAFLNSMHRSICII-JOCHJYFZSA-N	379.529	4.581	0	1	GJAF	
O=c1cc(O)n(-c2ccc(Cl)c(Cl)c2)n1-c1ccc(Cl)c(Cl)c1	35050351	ZZTOXDFOHRFDPU-UHFFFAOYSA-N	390.053	4.947	0	1	GJAF	
COc1ccccc1N1CCN(CCCCSc2nc3ccccc3o2)CC1	40915771	HZFUSQCPFRLRSJ-UHFFFAOYSA-N	397.544	4.531	0	1	GJAF	in-vitro
CC[C@@](O)(c1ccccc1)c1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)cc1	96168092	QJTORTDBRGFYRA-RUZDIDTESA-N	398.510	4.892	0	1	GJAF	
C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1	102678685	HBVRPXVSDKRBIA-YOEHRIQHSA-N	380.517	4.510	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1sc3cccc(F)c3c1Cl)NCC2	144707582	UQJSRTYDFPEINB-GOSISDBHSA-N	377.868	4.946	0	1	GJAF	
CC(C)[C@H](CO)NCc1nc(-c2ccc(C(F)(F)F)c(Cl)c2)ccc1F	204415625	GDXPDCIRMFRXJN-KRWDZBQOSA-N	390.808	4.666	0	1	GJAF	
CC/C(Br)=C/C=C\[C@H]1C[C@@H]2O[C@@H](C=C=CBr)C[C@@H]2O1	238777806	UEQYOOYTFGFGQB-NMUHWBCSSA-N	390.115	4.610	0	1	GJAF	
CC(=O)N(CCN(C(=O)c1ccc(F)cc1)c1ccccc1)c1ccccc1	473167275	HFGSVASEWGWQNS-UHFFFAOYSA-N	376.431	4.526	0	1	GJAF	
CC[C@@H]1OCCC[C@@H]1c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	586911902	MXSMJRIIKOGZET-CABZTGNLSA-N	393.203	4.897	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2cc(Cl)nc(Cl)c2[nH]1	587043783	VDFIHYLPASKAIS-JTQLQIEISA-N	399.690	4.574	0	1	GJAF	
Cc1cc(Cl)ccc1-n1cccc1-c1nc2cc(C(=O)N(C)C)ccc2[nH]1	587066735	QUIHAHWHBRVNSE-UHFFFAOYSA-N	378.863	4.684	0	1	GJAF	
Clc1ccc(CN2CCC[C@@H]2c2nc3cc(Br)ncc3[nH]2)cc1	587073309	FVUBJWZOSAQDKM-OAHLLOKOSA-N	391.700	4.711	0	1	GJAF	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(Cl)nc(Cl)cc2[nH]1	587147632	QBCYBDXAPBYZRH-UHFFFAOYSA-N	380.185	4.610	0	1	GJAF	
Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)c1	587239023	SBPLVEZSKQPAOM-UHFFFAOYSA-N	399.498	4.874	0	1	GJAF	
Cc1nc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)sc1C	587373310	IIPLKSRABVFLTQ-GHTZIAJQSA-N	383.444	4.879	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnn(Cc3ccccc3Cl)c1)CC2=O	587463405	WMAUGLOHVKSHTQ-OAQYLSRUSA-N	396.874	4.949	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCc3nn(-c4ccccc4)cc31)CC2=O	587478666	SRYMPVDZWCHROV-DEOSSOPVSA-N	388.467	4.727	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1sc(-c3ccncc3)nc1C)CC2=O	587493901	IOGNDTPJPUIGER-SFHVURJKSA-N	380.469	4.878	0	1	GJAF	
Cn1nc(C(F)(F)F)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1Cl	587506315	JHDRQXQJXSTTPX-SFHVURJKSA-N	398.812	4.852	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)nc(Cl)c1	587552325	QEYQKFZZBNPXDU-APWZRJJASA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2scnc2c1	587619588	TVTFQJIKNLGDLE-GHTZIAJQSA-N	375.405	4.705	0	1	GJAF	
Cc1csc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c1Cl	587661361	OOEVCSBOKYKKDD-UHFFFAOYSA-N	398.846	4.914	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C(=O)O)c2Cl)N1	587693281	JEHPSUKKNJNQKS-BCTVWOGZSA-N	398.659	4.563	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2n[nH]cc2-c2ccccc2)N1	587792298	HTVMKTJDTWCEJP-JEOXALJRSA-N	386.268	4.602	0	1	GJAF	
CC(C)Oc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587793941	OHWMCCKVCGLXCB-BLVKFPJESA-N	378.285	4.999	0	1	GJAF	
COc1cccc2c1CC[C@@]1(C2)N[C@H](C)Cc2cc(Br)c(F)cc21	587804573	BHEGLOHMWFERKL-ODXCJYRJSA-N	390.296	4.515	0	1	GJAF	
CC(=O)C[C@@]1(c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587809723	AYFFJQPWTPBUJW-RBZFPXEDSA-N	390.296	4.654	0	1	GJAF	
Cc1cccc(C)c1C(=O)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587813847	FCCRUSFTFLFSKZ-KPZWWZAWSA-N	376.269	4.663	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc2[nH]ccc12	587863331	GJLVXNMOEPGOLS-UHFFFAOYSA-N	385.345	4.747	0	1	GJAF	
COc1ccc([C@@]2(C3CC3)c3ccsc3CCN2Cc2cccn2C)cc1	962396278	FRPDKZDKYNWGOH-QHCPKHFHSA-N	378.541	4.807	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1ccc(Br)c(C)c1)N(C)[C@@H](C)C2	962644555	YTRDDNYZQSRKCM-DJJJIMSYSA-N	390.321	4.741	0	1	GJAF	
CCCC[C@@H](C(=O)OCC)[C@]1(C)c2cccc(Br)c2CCN1C	963280824	PRDROLMCBNJPDK-LPHOPBHVSA-N	382.342	4.522	0	1	GJAF	
Cc1nc2ccc(-c3ccc(CN4CCC[C@@H]4CO)cc3)cc2n1CC(C)C	1772646909	JWDYUYAEXSMGCJ-JOCHJYFZSA-N	377.532	4.624	0	1	GJAF	
O=C(CCc1ccc(-c2ccccc2Cl)cc1)NC1=C(C(=O)O)CCCC1	1772652354	KKRSBZBQNMFHRN-UHFFFAOYSA-N	383.875	4.969	0	1	GJAF	
CCCOC(=O)c1noc2c1C[C@]1(C)c3cc(OC)ccc3CC[C@H]1C2(C)C	1772658061	PVNHNOJTTSDSBD-FDDCHVKYSA-N	383.488	4.604	0	1	GJAF	
CCN(Cc1ccc(NC(C)=O)cc1)C(=O)Cn1c2ccccc2c2ccccc21	1857610367	VYESHCDKCLVLGW-UHFFFAOYSA-N	399.494	4.802	0	1	GJAF	
Cc1cc(C2=C[C@@](C)(c3cc(C)oc3C)Nc3nc(C(F)(F)F)nn32)c(C)o1	13124416	PMGFQTCDUXDWMI-SFHVURJKSA-N	392.381	4.947	0	3	GJAF	
CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccnc3ccccc23)CC1	201475666	WFGZBJLAXPVQOG-UHFFFAOYSA-N	388.511	4.623	0	3	GJAF	
CCCCNC(=O)c1nc2ccccc2nc1-c1cccc(OC(F)(F)F)c1	206051859	TXXIFMFWOCUFDY-UHFFFAOYSA-N	389.377	4.725	0	3	GJAF	
COc1ccc2[nH]c3c(c2c1)CCOC31CCC(c2ccccc2)(N(C)C)CC1	3950142	UBVSECOBZQYCMV-UHFFFAOYSA-N	390.527	4.976	0	1	GJAF	
CC[C@H](COC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12	13804991	MMQWCZIMBJFXSJ-CYBMUJFWSA-N	394.306	4.552	0	1	GJAF	
COc1ccc2c(c1C)C=C[C@]1(C)[C@@H]3CC[C@]21O[C@@]1(OC(C)(C)[C@@H](C)[C@H]1O)[C@H]3C	38308556	QJEDIZUTQZCCNK-TVHHQFAESA-N	398.543	4.810	0	1	GJAF	
CN(C(=S)Nc1ccccc1)C1CCN(CCc2c[nH]c3ccccc23)CC1	39253628	YRKIMLSDSFHTJX-UHFFFAOYSA-N	392.572	4.504	0	1	GJAF	
Oc1ccc([C@H]2CNCCc3c2cc(O)c(OCc2ccccc2)c3Cl)cc1	45169126	KKWYOSMIDOVAFA-HXUWFJFHSA-N	395.886	4.608	0	1	GJAF	
COc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1	66080211	BFVSFPZEGRNPTH-UHFFFAOYSA-N	379.485	4.647	0	1	GJAF	
COc1cc(OC)cc(Oc2cc(NC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)ncn2)c1	82067341	FCLJXJPLVQISHI-DOXZYTNZSA-N	383.492	4.770	0	1	GJAF	
COc1ccc(F)cc1-c1cc(NCc2ccc(OC(F)(F)F)cc2)ncn1	82160225	IBEZPSPEAJCUDZ-UHFFFAOYSA-N	393.340	4.802	0	1	GJAF	
COc1cccc(-c2cc(NCc3ccc(OC(F)(F)F)cc3)ncn2)c1	82160888	KUUXBPKBSJGMCF-UHFFFAOYSA-N	375.350	4.663	0	1	GJAF	
Nc1nc2c(c(=O)[nH]1)[C@H](c1cccs1)C(c1ccccc1)=C(c1ccccc1)N2	102822197	YHSMNKCOHOZMAY-GOSISDBHSA-N	398.491	4.540	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	118917585	CVNYHSDFZXHMMJ-VXMRUNBMSA-N	390.564	4.686	0	1	GJAF	
CCC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1	199831083	FDGXWFLFJLMESD-KNTRFNDTSA-N	387.545	4.516	0	1	GJAF	
Cc1nc2c(c(-c3ccccc3)n1)CCN(C(=O)c1cccc(Cl)c1Cl)C2	219435806	SEOLRANGVFHNBB-UHFFFAOYSA-N	398.293	4.957	0	1	GJAF	
O=[S@](Cc1nc2cc(F)c(F)cc2[nH]1)C(c1ccccc1)c1ccccc1	586959060	ILQPYHDVMWVZCQ-HHHXNRCGSA-N	382.435	4.879	0	1	GJAF	
Cc1cc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2cc1F	586967106	WNAZIMGZYPZAPB-UHFFFAOYSA-N	393.491	4.820	0	1	GJAF	
N=c1[nH]c(-c2cccc(-c3nc4cc(Br)cc(F)c4[nH]3)c2)cs1	587020639	CMKRYEMBFFFTNK-UHFFFAOYSA-N	389.253	4.668	0	1	GJAF	
Clc1c[nH]c2nc(CCN3c4ccccc4Sc4ccccc43)nc-2n1	587040681	QVMYIDZHCQFSGF-UHFFFAOYSA-N	379.876	4.803	0	1	GJAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccccc3[nH]2)c1	587050167	VFENXQZBJIUBGC-UHFFFAOYSA-N	384.867	4.526	0	1	GJAF	
COc1cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2cc1Cl	587120565	PARIZNIJEWMQDL-UHFFFAOYSA-N	384.667	4.653	0	1	GJAF	
Fc1cc(F)c(-c2nc3cc(C(F)(F)F)cnc3[nH]2)cc1Br	587137831	NKDGBYHGFRKKHR-UHFFFAOYSA-N	378.098	4.684	0	1	GJAF	
CC(C)(C)OC(=O)N(Cc1nc2cccc(C(C)(C)C)c2[nH]1)C[C@H]1CCCO1	587196971	DUWNMVFZMBKACV-OAHLLOKOSA-N	387.524	4.777	0	1	GJAF	
CC(C)(C)OC(=O)NC1(c2nc3cc4ccccc4cc3[nH]2)CCC(=O)CC1	587234770	VKPMKYROKWMMNW-UHFFFAOYSA-N	379.460	4.579	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCc3ccc(Br)cc31)CC2=O	587458142	QFNSXPXLCRMNLB-HXUWFJFHSA-N	387.273	4.914	0	1	GJAF	
CCOC(=O)C[C@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587508558	ZFTLRAAAMIPDEF-QHCPKHFHSA-N	382.431	4.518	0	1	GJAF	
CC(C)[C@H](CNC(=O)OC(C)(C)C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587511331	JXYZPQIBDMNSQF-AZUAARDMSA-N	387.520	4.696	0	1	GJAF	
C[C@]1(c2cccc(N3CCCC3=O)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587513806	LFUIWMXOHRORBV-XMMPIXPASA-N	375.468	4.573	0	1	GJAF	
CCc1ccccc1NC(=O)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587514968	ZAJZAXZPWFMISW-XMMPIXPASA-N	377.484	4.881	0	1	GJAF	
CCOc1c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)nn1CC(C)C	587515044	IODJWIBHBXPPEP-HXUWFJFHSA-N	382.504	4.832	0	1	GJAF	
O=C1C[C@](c2ccccc2)(c2cccnc2C(=O)O)Oc2c1ccc1c2CCCC1	587518959	RJWASKCZFMJVET-VWLOTQADSA-N	399.446	4.568	0	1	GJAF	
CCOC(=O)[C@@H](C)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587522165	GBALAZAEVZHGGS-VOIUYBSRSA-N	378.468	4.625	0	1	GJAF	
COCCC1([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CCCCC1	587597747	RULOANQSRPUUQY-DENIHFKCSA-N	382.456	4.709	0	1	GJAF	
CCc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1	587656889	SZJKAKVVBJCADI-UHFFFAOYSA-N	390.389	4.593	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(N)cc2)(C2CCC2)N1	587748236	VWPZCNHGUQRBPI-YUNKPMOVSA-N	389.312	4.748	0	1	GJAF	
Cc1ccc(/C=C/[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587773519	ZCHNZPZUSBCONM-XVAKNOSCSA-N	375.285	4.889	0	1	GJAF	
COc1c(C)cccc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587809583	UJCGJBYZJRVUTN-HXPMCKFVSA-N	378.285	4.703	0	1	GJAF	
COc1cccc2cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)oc12	587834177	QTECRLIVJKSOLL-XTZNXHDOSA-N	390.252	4.967	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1cccc(C(F)(F)F)c1	587868776	SMYSTGOZQIHHPS-UHFFFAOYSA-N	387.283	4.981	0	1	GJAF	
CCN(c1ccc(-c2csc(CC3CCCCC3)n2)cc1)S(C)(=O)=O	587922985	JLUSBYJDVHCMBW-UHFFFAOYSA-N	378.563	4.719	0	1	GJAF	
CO[C@@H](C)COC1CCC(c2nc3ccc(Br)c(C)c3[nH]2)CC1	587952000	LDYIPBMTGNMSQO-XGNXJENSSA-N	381.314	4.712	0	1	GJAF	
Fc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1	1772655151	JITBPJZODQDDEQ-UHFFFAOYSA-N	388.446	4.954	0	1	GJAF	
Fc1ccccc1Nc1nc2nonc2nc1Nc1cccc(C(F)(F)F)c1	1857572687	OIKGQWBPDMKSST-UHFFFAOYSA-N	390.300	4.658	0	1	GJAF	
CC=C(C)C(=O)OCc1c2c(c(OC)c3occ(C)c13)C=C[C@H](OC(C)=O)[C@@H]2C	2356658304	NHAJMPARCGACSM-KSSFIOAISA-N	398.455	4.821	0	1	GJAF	
Cc1ccccc1/C(=C/OCCN1CCC[C@@H](C(=O)O)C1)c1ccccc1Cl	3778942	RKYFXNMQSNFWLQ-TVJQZGFISA-N	399.918	4.851	0	1	GJAF	
Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2	3817460	DJHXUFXPDYXOPH-UHFFFAOYSA-N	383.444	4.518	0	1	GJAF	
Cn1c(=O)sc2cc(CCCCN3CCC(Cc4ccccc4)CC3)ccc21	13440624	ZBVBPDNSLDPENM-UHFFFAOYSA-N	394.584	4.877	0	1	GJAF	
CC1=NC(C)=C(C(=O)OCC(C)C)[C@@H](c2ccncc2)/C1=C(\O)OCC(C)C	26572124	CVRAIEHXFKAQIO-ASBZNUFUSA-N	386.492	4.555	0	1	GJAF	
FC(F)(F)Cc1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12	28958734	IBEDLIVQQIXLFZ-UHFFFAOYSA-N	383.377	4.508	0	1	GJAF	
COc1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1	29063985	IGXUIJCWJSVVRX-UHFFFAOYSA-N	389.495	4.938	0	1	GJAF	
CCCN1CCC2(CC1)Oc1ccccc1-c1cc(-c3ccc(F)cc3)nn12	40568080	TXTTVXYJUWWXEH-UHFFFAOYSA-N	377.463	4.907	0	1	GJAF	
O=C(c1nc2cccnc2[nH]1)c1cn(Cc2ccc(Cl)cc2)c2ccccc12	40763286	RQMPWQOFLMQJLM-UHFFFAOYSA-N	386.842	4.845	0	1	GJAF	
Cn1cncc1C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)c1	45209858	YCVOGPOZSIEPAF-UHFFFAOYSA-N	393.450	4.883	0	1	GJAF	
O=C(/C=C\c1ccccc1Cl)N1CC[C@H](Nc2ccc(F)cc2)[C@H](F)C1	49047069	YKHOQWSHUIFCJZ-JGVVQZMTSA-N	376.834	4.543	0	1	GJAF	
Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2ccc(F)cc2)cc1	72123200	UVVYLIGSNCEASD-UHFFFAOYSA-N	393.443	4.654	0	1	GJAF	
CC(=O)Nc1cccc(Oc2cc(NC[C@H]3CC[C@H]4C[C@@H]3C4(C)C)ncn2)c1	82067343	AFKNPZJETVWIFZ-GJYPPUQNSA-N	380.492	4.712	0	1	GJAF	
CC1(C)CCC/C(=C/c2ccc(Br)cc2)[C@]1(O)Cn1ccnc1	101901569	RQUNKOFOOZBILH-KVVHSQDJSA-N	375.310	4.670	0	1	GJAF	
COc1ccc(C2=C(C)CN(C(C)(C)c3nc4ccccc4s3)C2=O)cc1	103199096	QEJLNMGGCHTSES-UHFFFAOYSA-N	378.497	4.856	0	1	GJAF	
COc1ccc(OC(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@@H]2N3C)cc1	169316482	UHKQIPANFISESU-NASSWSRMSA-N	385.891	4.521	0	1	GJAF	
COc1ccccc1Nc1cc(C)nc(SCc2nc3ccccc3[nH]2)n1	169350443	RPYQOJORUUVBGC-UHFFFAOYSA-N	377.473	4.706	0	1	GJAF	
Fc1c(F)c(F)c2[nH]c(-c3cc4ccc(Br)cn4c3)nc2c1F	587006020	FKOXWXLBZHOTHM-UHFFFAOYSA-N	384.130	4.802	0	1	GJAF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3ccc(Br)nc3[nH]2)c1	587050361	JEPQQRANJOXXGC-UHFFFAOYSA-N	393.672	4.635	0	1	GJAF	
CCOc1ccccc1[C@@](N)(c1nc2ccc3c(c2[nH]1)CCCC3)C(F)(F)F	587091467	DKMMOGTTXYFGBU-HXUWFJFHSA-N	389.421	4.605	0	1	GJAF	
Cc1cc2[nH]c(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)nc2c(C)n1	587116539	GONPIHLDWCRKNH-UHFFFAOYSA-N	383.805	4.564	0	1	GJAF	
CCCc1nc(-c2nc3c(C(F)(F)F)cccc3[nH]2)nn1-c1ccccc1F	587155814	IACRUXDZLQNXGH-UHFFFAOYSA-N	389.356	4.921	0	1	GJAF	
Fc1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2c1F	587182477	GSWCGXLTENIEBY-UHFFFAOYSA-N	390.558	4.766	0	1	GJAF	
CC(C)(C)[C@]1(Cn2cccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339051	DHXLLLURBROVAT-NZQKXSOJSA-N	394.446	4.572	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCF)(c1ccccc1Br)O2	587382298	LOIKDSJHGXUSQB-GOSISDBHSA-N	378.241	4.560	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@@H]3CN(Cc4ccccc4)C[C@@H]31)O2	587402079	XDQFIGRRZNUNRS-QVNIBDNGSA-N	390.527	4.603	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(F)cc(Br)c1O)CC2=O	587469136	WUBXCFCFAJKGIX-INIZCTEOSA-N	395.224	4.658	0	1	GJAF	
O=C1CC2(CCN(Cc3cccc(F)c3)CC2)Oc2c1ccc1c2CCCC1	587501115	FSRYHXXTMKZGOB-UHFFFAOYSA-N	379.475	4.705	0	1	GJAF	
Cc1nn(-c2ccc(F)cc2)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587506449	KBAZOAAJOKJRMX-JOCHJYFZSA-N	376.431	4.905	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587514357	WRUQFSSAPDWTDB-MWTRTKDXSA-N	385.504	4.737	0	1	GJAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@@H]2N=O	587574502	XBLLPPMISYPULN-XJYMJIKJSA-N	393.439	4.684	0	1	GJAF	
CC(C)C[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587587595	PAGCNQDVMASZQG-NFBKMPQASA-N	375.424	4.690	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCCF)c2)N1	587713304	CNCCSJYMDPCXER-ZMZPIMSZSA-N	382.248	4.560	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCCF)cc2)N1	587721527	WJSSSKGYZSMEKP-BLVKFPJESA-N	396.275	4.734	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(F)cc(F)c2F)N1	587722648	ZIJVMEYMGAFFDI-RBHXEPJQSA-N	388.202	4.803	0	1	GJAF	
COc1cccc([C@@]2(C3CC3)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587804977	CDSSFGSNPBRGNR-MPBGBICISA-N	390.296	4.785	0	1	GJAF	
CCc1ccc2c(c1)[C@]1(CCO2)N[C@H](C)Cc2cc(Br)c(F)cc21	587832230	AXYNZHNQCUEVBN-MPBGBICISA-N	390.296	4.711	0	1	GJAF	
Oc1nc(NCc2ccccc2)c2nc(/C=C/c3cccc4ccccc34)nc-2[nH]1	587968293	MOBSUNRGYQBTDR-BUHFOSPRSA-N	393.450	4.946	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@@]12CCCN(Cc1ccccc1)C2	962397028	IZPKYMCDTKKFAR-DEOSSOPVSA-N	391.584	4.636	0	1	GJAF	
O=C(O)C1CCN(c2ccc(-c3cc(OC(F)(F)F)ccc3F)cc2)CC1	1772571396	NHYRADVQSJSGIQ-UHFFFAOYSA-N	383.341	4.692	0	1	GJAF	
CCCCCCS(=O)(=O)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1	1857558966	MULHQIFAGHQJTK-UHFFFAOYSA-N	390.524	4.710	0	1	GJAF	
O=C1Nc2ccc(C(=O)c3ccco3)cc2/C1=C/c1ccc(O)c(C(F)(F)F)c1	1857589352	ALUYXZFDHNDGJD-ZSOIEALJSA-N	399.324	4.728	0	1	GJAF	
CCCCN(C(=O)CCC(C)C)[C@H](C(=O)NCc1ccccc1)c1cccnc1	2356832048	JTAQFUSQOBYHDC-QHCPKHFHSA-N	395.547	4.504	0	1	GJAF	
CCN(CC)c1ncnc2sc(C(=O)Nc3ccc(F)cc3Cl)c(C)c12	2925859	ZJDAWTBEAHHYBP-UHFFFAOYSA-N	392.887	4.891	0	1	GJAF	
O=C(NC1CCCCCC1)c1ccc(C[S@@](=O)Cc2ccc(Cl)cc2)o1	6895781	SXAHHKCXGHVZLI-AREMUKBSSA-N	393.936	4.835	0	1	GJAF	
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccc(C(=O)O)cc2)cc1	13493355	RIZXSRCWJZLHJQ-UHFFFAOYSA-N	398.890	4.785	0	1	GJAF	
CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1cccs1)CCCCC3	28968904	OGTDQYFJIHZBCE-UHFFFAOYSA-N	381.501	4.695	0	1	GJAF	
O=C1C[C@H](O)C[C@H](/C=C/c2c(Cl)cc(Cl)cc2-c2ccc(F)cc2)O1	29480073	VMMVXGKAALDTIC-MUHKLVGJSA-N	381.230	4.879	0	1	GJAF	
O=C(c1c[nH]c2cc(-c3ccccc3)ccc12)[C@@H]1CS[C@@H](c2cccnc2)N1	36331944	YTNZFOHBEZXYTL-GMAHTHKFSA-N	385.492	4.816	0	1	GJAF	
O[C@H]1CCCN(Cc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)C1	45210861	QVKNOAAVHGGTSJ-QFIPXVFZSA-N	383.495	4.854	0	1	GJAF	
O=C1Oc2ccc3ccccc3c2C[C@H]1C(=O)c1ccccc1Br	45506000	PFXVUDKRKZZZIU-INIZCTEOSA-N	381.225	4.563	0	1	GJAF	
C[S@@](=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1	71296683	NURXYAPXMPWIJA-NDEPHWFRSA-N	398.507	4.760	0	1	GJAF	
Cc1nn(-c2ccccc2)c(C(C)C)c1CC(=O)NCc1ccc(F)cc1Cl	95565307	CPSZNNZXKHZVKA-UHFFFAOYSA-N	399.897	4.956	0	1	GJAF	
COc1ccc([C@]2(c3cccc(-c4cccc(Cl)c4)c3)COC(N)=N2)cc1	95575814	METABQXTPBWILS-QFIPXVFZSA-N	378.859	4.604	0	1	GJAF	
c1ccc(Nc2ncnc3c2oc2cc(-c4ccc5c(c4)OCO5)cnc23)cc1	103244348	RCEZSTMDQFZIQS-UHFFFAOYSA-N	382.379	4.910	0	1	GJAF	
CN1C/C(=C\c2cccc(Cl)c2)C2=NN(C)[C@H](c3cccc(Cl)c3)[C@@H]2C1	299848833	MICKIUNHKIJNBI-GNVGPKMMSA-N	386.326	4.981	0	1	GJAF	
FC1(F)Oc2cc3nc(-c4cc5ccc(Br)cn5c4)[nH]c3cc2O1	587006486	OKPOQKKDRCNOJN-UHFFFAOYSA-N	392.159	4.567	0	1	GJAF	
CC(C)Oc1cc2nc([C@H](O)c3ccccc3Cl)[nH]c2cc1Br	587060043	ZHOVEVKZNFYPIU-MRXNPFEDSA-N	395.684	4.848	0	1	GJAF	
O=C(O)c1ccc(F)c(-c2ccc(-c3nc4ccc(Cl)nc4[nH]3)c(F)c2)c1	587139026	ZTHODQXBVKMFNG-UHFFFAOYSA-N	385.757	4.922	0	1	GJAF	
Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3ccc([C@H](N)N=O)cc3[nH]2)c1	587239035	SSGNIMGNFXXYDY-OAQYLSRUSA-N	386.459	4.896	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1oc4ccccc4c1Br)[C@@H](C2)C3=O	587417333	LPDSVUULLQRJCK-RNODOKPDSA-N	399.240	4.867	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(OC(F)(F)F)ccc1O)CC2=O	587464603	UIJGQXQSYCLGKJ-QGZVFWFLSA-N	382.334	4.655	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1cccnc1)(c1ccc(F)cc1F)CC2=O	587465412	DFVVIUZXVPBOQV-HSZRJFAPSA-N	395.405	4.927	0	1	GJAF	
O=C1C[C@H](c2ccnc(Br)c2F)Oc2c1ccc1c2CCCC1	587505840	QFKNKDIWZGSPAF-OAHLLOKOSA-N	376.225	4.569	0	1	GJAF	
CCOC(=O)c1[nH]c2ccccc2c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587526657	QNCDXKMSQWMMKA-FQEVSTJZSA-N	389.451	4.930	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CC(c1ccc(F)cc1)C2	587571694	OQPXXVGQLMGMPK-BOBCHSRXSA-N	376.383	4.809	0	1	GJAF	
COc1ccc(CC[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587600051	KKCKRDIVYJMJAS-XUZZJYLKSA-N	390.435	4.754	0	1	GJAF	
CC(C)Cc1ncc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1	587616197	ZBPQXBXKOWCNGW-GHTZIAJQSA-N	381.453	4.750	0	1	GJAF	
CC1(C)CC(=O)C(c2c(-c3ccc(F)cc3)[nH]c3c(C(=O)O)cccc23)C(=O)C1	587638475	QMGICZNTRHYWJJ-UHFFFAOYSA-N	393.414	4.714	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3c(F)cccc3[nH]2)N1	587737351	DZJQWQVZIIQJTC-NIVTXAMTSA-N	377.232	4.832	0	1	GJAF	
CCCn1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C2CC2)n1	587766451	WFIWULGYMANLJI-NSPYISDASA-N	392.316	4.696	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(C3CCCCC3)CC2)N1	587772226	YZGFGJUDPWOGMI-CQSZACIVSA-N	395.360	4.746	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3ncccn3)c2)N1	587776592	YEKZAIKTNQRDDU-BUXKBTBVSA-N	398.279	4.669	0	1	GJAF	
COc1ccc(C)cc1C(=O)CCc1nc2ccc(F)c(Br)c2[nH]1	587787697	QMTQZBBRWWRTMB-UHFFFAOYSA-N	391.240	4.597	0	1	GJAF	
COc1ccc(C[C@H](C)c2nc3cccc(OC(F)(F)F)c3[nH]2)cc1OC	587926655	MTKBZLMWWJTYDP-NSHDSACASA-N	380.366	4.825	0	1	GJAF	
O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3C3(CC(C4CCCCC4)C3)N12	962668308	OVVNFVMPVJMCJW-FXLJNVFASA-N	378.516	4.519	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)Nc2ccccc2F)n(C[C@@H](O)c2ccccc2)n1	1772601261	DXLKHTBNQVTOHR-GOSISDBHSA-N	396.466	4.697	0	1	GJAF	
CCCSc1n[nH]c(=NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1	1857556729	OLIPKGPHFXVUFA-UHFFFAOYSA-N	396.847	4.778	0	1	GJAF	
O=C(CC1CCCCC1)Nc1ccc(Nc2nccc(=NC3CCCC3)[nH]2)cc1	1911572957	IHENWBBQAQWSQP-UHFFFAOYSA-N	393.535	4.906	0	1	GJAF	
CCCCc1nc2ccccc2n1Cc1ccc(C(=O)O)c(Br)c1	1551869	QUIIGQXOBSQUSW-UHFFFAOYSA-N	387.277	4.888	0	1	GJAF	
Cc1nc(N2CCCCC2)c2c(C)c(C(=O)NCCC3=CCCCC3)sc2n1	2923529	LYOSWJAZZPBVIR-UHFFFAOYSA-N	398.576	4.919	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCCOC	4214620	RFWRPJMJELWTMU-RTBURBONSA-N	398.906	4.646	0	1	GJAF	
CCCCCCC1=NOC[C@]1(C)C(=O)NCc1cccc(OC(F)(F)F)c1	4274820	FSYYBNUQEBOQCK-SFHVURJKSA-N	386.414	4.564	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCCc1ccccc1F	4295075	XSNIRRFPKGNMSF-NHCUHLMSSA-N	386.467	4.792	0	1	GJAF	
NCc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1c(F)cccc1F	13518695	CYWIXOJNNLFDHI-UHFFFAOYSA-N	385.364	4.767	0	1	GJAF	
O=C(c1cccc(F)c1)N1Cc2c(-c3ccc(F)cc3)ncn2-c2ccccc21	13758924	CGCKAGXYQPVQIF-UHFFFAOYSA-N	387.389	4.978	0	1	GJAF	
CC(C)(C)c1ccc(CNC(=O)[C@H]2Cc3c(sc4ccccc34)CN2)cc1	13833826	MMXGWYCPTJFKFP-LJQANCHMSA-N	378.541	4.530	0	1	GJAF	
Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3ccc(F)cc3o2)cc1	29048638	ICQFCSKFCKSQHD-UHFFFAOYSA-N	376.387	4.960	0	1	GJAF	
COc1cc(C(=N)NC(C)C)ccc1-c1cc2ccc(C(=N)NC(C)C)cc2o1	40938746	DDIGSFRIGCYLBG-UHFFFAOYSA-N	392.503	4.755	0	1	GJAF	
CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(-c4cccnc4)cc32)CC1	64527417	KHPGADABEDKFQQ-JOCHJYFZSA-N	387.552	4.744	0	1	GJAF	
COc1ccc(C2(C(=O)c3ccc4c(c3OC)C=CC(C)(C)O4)CC2)cc1OC	95578083	AAMCJVSPAVJKEI-UHFFFAOYSA-N	394.467	4.811	0	1	GJAF	
Cc1nc(C)c(-c2ccc(C)c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c2)[nH]1	142760180	IYABGKVTCWUDOB-UHFFFAOYSA-N	398.510	4.893	0	1	GJAF	
C[C@@H]1CC[C@@H]2[C@@H](CCCCc3ccccc3)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]32O4	195250533	MPBSXQIDQGNTFQ-PNERCMSUSA-N	384.516	4.856	0	1	GJAF	
O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(Cc2ccoc2)c1	205330726	HNHGSHQBIDTPML-UHFFFAOYSA-N	378.859	4.978	0	1	GJAF	
CN1CCC[C@@H]1[C@H]1CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586987434	AWVSMJCKHROMNI-VQIMIIECSA-N	384.479	4.666	0	1	GJAF	
COc1cc2nc(-c3csc(=Nc4cccc5ncccc45)[nH]3)[nH]c2cc1C	587017986	QXAPMAZBUOCSAS-UHFFFAOYSA-N	387.468	4.717	0	1	GJAF	
Cc1cc(Br)cc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c12	587076374	RJSHVDAYJGCCHX-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
COc1ccc(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587350385	KGQRTKJGROJDJW-UPVQGACJSA-N	392.426	4.900	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3cc(O)ccc32)[C@@H]1c1ccc(F)cc1	587350478	GUMCITIAIMMDKT-VWNXMTODSA-N	390.410	4.828	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1ccc(Cl)cc1N)O2	587378832	QQDLWAXHTLTGJR-JOCHJYFZSA-N	378.859	4.722	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCC[C@@H]1N1C[C@@H](C)C[C@H](C)C1)CC2=O	587474624	GKKDBLFZDFYLNS-UZCJZYLFSA-N	385.548	4.969	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccc(C)c(C)c1)CC2=O	587489011	MAILOMCTFMGAQY-HSZRJFAPSA-N	382.456	4.687	0	1	GJAF	
Cc1c(C(=O)O)oc2c1[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)CC(C)(C)C2	587533625	RTXFMCLDHLJHGX-DEOSSOPVSA-N	394.467	4.998	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)c1cccc3cccc2c13	587600766	BGCCOYBSRSKNSN-OFVILXPXSA-N	394.382	4.599	0	1	GJAF	
CC(C)c1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O	587609260	NYIPKKKDULEABI-WMZHIEFXSA-N	376.408	4.924	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1nc2ccccc2s1	587618414	OPAPJJHMLLYOSJ-PXNSSMCTSA-N	375.405	4.705	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(F)cc(F)cc2F)N1	587716001	CZMBDOPORLCSEG-QPFGOUBPSA-N	388.202	4.803	0	1	GJAF	
COCC[C@]1(c2ccc(F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587728049	COXXFRSVMRXKAT-CWTRNNRKSA-N	396.275	4.542	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(/C=C/N2CCCCCC2)N1	587768041	SNXVVASFTRWXSY-UFIQOXCRSA-N	381.333	4.727	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2n[nH]cc2-c2ccccc2)N1	587793101	JSOSSRPJEQVXNB-ADLMAVQZSA-N	386.268	4.602	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCNc3ccccc32)N1	587799442	XCONWJJRTUHNDO-HXPMCKFVSA-N	375.285	4.572	0	1	GJAF	
COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1OC	587805552	GILYKLIYWFZXBB-MGNBDDOMSA-N	394.284	4.537	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc2ccc(C)cc2s1	587870009	XJDADXDBPPCRSH-UHFFFAOYSA-N	390.390	4.880	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc(F)cc(Br)c2[nH]1	587932203	VPSVQXROJNZXND-KPZWWZAWSA-N	375.241	4.918	0	1	GJAF	
Cc1ccc(NC(=O)CCCNC(=O)[C@H](C)c2ccc(CC(C)C)cc2)cc1	653779436	CQKCROLAMFAXCS-LJQANCHMSA-N	380.532	4.832	0	1	GJAF	
COc1ccc2nc(C)cc(OCC(=O)Nc3ccc(C(F)(F)F)cc3)c2c1	653912875	LRYDQGJZCJGNMD-UHFFFAOYSA-N	390.361	4.588	0	1	GJAF	
O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(CCCCCCC2(F)F)N1	962692446	DZTIRMMOQJGSKF-GOEBONIOSA-N	395.343	4.628	0	1	GJAF	
COc1ccc(Oc2ccc([C@@]3(C)NCCc4c3c(C(C)C)nn4C)cc2)cc1	962903203	AAKLRKFTCDJEMF-XMMPIXPASA-N	391.515	4.754	0	1	GJAF	
CCCC[C@@H](C(=O)OCC)[C@@]1(C)c2cccc(Br)c2CCN1C	963280825	PRDROLMCBNJPDK-QFBILLFUSA-N	382.342	4.522	0	1	GJAF	
CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccc(O)cc1	1857543119	JZIHAEYWABPPTA-RIYZIHGNSA-N	379.456	4.570	0	1	GJAF	
Cc1c(CN2CCOCC2)nc(-c2ccc(C(C)C)cc2)n1-c1ccc(F)cc1	1857566666	LDYBUFSUHHYSMT-UHFFFAOYSA-N	393.506	4.942	0	1	GJAF	
CC(C)=CCOc1cc(=O)n(CCCO)c2c1C[C@H](CC=C(C)C)C(C)(C)C2	1857614829	FRVRPMLMVOELJX-IBGZPJMESA-N	387.564	4.673	0	1	GJAF	
CC=Cc1cc(OC)c2c(c1)[C@@H](C)[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)O2	2356652464	FCVCYWKXFNYBAT-ASSNKEHSSA-N	398.455	4.908	0	1	GJAF	
CC(C)CN1CC2=C(CC[C@@H]3[C@]2(C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]23C)C1=O	2356786615	AZUGYDYPHNUFTF-ZIPGFTOQSA-N	387.564	4.889	0	1	GJAF	
COCCNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(C(C)C)cc1	2480908	QLTIBZUDPNVWTK-UHFFFAOYSA-N	394.471	4.517	0	1	GJAF	
Cc1ccccc1-c1nc(CN2CCC[C@H](C(=O)NC3CCCCC3)C2)c(C)o1	5055833	UUNQUHIHWNKONL-IBGZPJMESA-N	395.547	4.619	0	1	GJAF	
CCN1CCC[C@@H]1CNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2	6808487	ZZVWHTYUEUSGGP-CQSZACIVSA-N	392.977	4.888	0	1	GJAF	
CC(C)CN(CC(C)C)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	13682693	QFZFGUSKKOKRRM-UHFFFAOYSA-N	399.375	4.753	0	1	GJAF	
CCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC	28827115	AQMDQWAARXFGOY-UHFFFAOYSA-N	395.503	4.702	0	1	GJAF	in-vitro
CCN(CCCCC[C@H](C)F)CCCCc1ccc(NS(C)(=O)=O)cc1	34034901	RSJCIZBBOMQVMZ-SFHVURJKSA-N	386.577	4.621	0	1	GJAF	
COC(=O)c1cccc(-c2cnc([C@H](O)CCCCCCc3ccccc3)o2)n1	36079974	XGZJNABEONZYBZ-HXUWFJFHSA-N	394.471	4.750	0	1	GJAF	
CN(C)CC[C@@H](NCCNc1ccnc2cc(Cl)ccc12)c1ccccc1	49113639	JHWYMEFZHMFRGW-HXUWFJFHSA-N	382.939	4.583	0	1	GJAF	
CN1CC[C@H](NC(=O)Nc2cccc3[nH]ncc23)c2cc(C(C)(C)C)ccc21	66076123	BGKQAJKETVAKOI-SFHVURJKSA-N	377.492	4.563	0	1	GJAF	
COC(C)(C)CCOc1cccc(OCc2[nH]c3ccccc3c(=O)c2C)c1	73142430	XNAMKPFNISMWSM-UHFFFAOYSA-N	381.472	4.609	0	1	GJAF	
O=C(c1ccn(-c2cc(F)c(O)c(F)c2)c1)c1ccc(Br)cc1F	95593250	HUUMNYIWWAQWQR-UHFFFAOYSA-N	396.162	4.594	0	1	GJAF	
O=C(C1CC1)[C@@H](c1ccccc1F)N1C(=O)S/C(=C\c2ccc(F)cc2)C1=O	103264294	PDGJBYFEGAMBRK-UWKDKTGGSA-N	399.418	4.722	0	1	GJAF	
c1cc(Nc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c2cn[nH]c2c1	142954590	XWIWBSJSAJBMPD-UHFFFAOYSA-N	381.395	4.645	0	1	GJAF	
O=C1N(c2cc(C3CC3)nc(C(F)(F)F)c2)CCN1c1cnccc1C1CC1	144449732	QZKKDUOKOCMLKP-UHFFFAOYSA-N	388.393	4.697	0	1	GJAF	
Cc1ccc(-c2cccc(-c3cnc(N)c(C(=O)Nc4ccncc4)c3)c2)cc1	149984479	OIGQPJIJVQOWKU-UHFFFAOYSA-N	380.451	4.954	0	1	GJAF	
Cc1nn(Cc2ccc(-c3cc4cc(Cl)ccc4[nH]3)cc2)c(C)c1CC(=O)O	203686178	OCJPINASMLTKHO-UHFFFAOYSA-N	393.874	4.977	0	1	GJAF	
COc1cc(OC)c2c(C)c(Cc3ccc(Cl)c(Cl)c3)c(=O)[nH]c2c1	204982313	PKWJWIZMSGFWGK-UHFFFAOYSA-N	378.255	4.751	0	1	GJAF	
O=C(COc1c2occc2cc2ccc(=O)oc12)c1ccc(Br)cc1	238753315	AGKUKXGMSGRUQL-UHFFFAOYSA-N	399.196	4.563	0	1	GJAF	
C[C@@H]1[C@@H](C(=O)N2CCCC2)CC(=O)c2nc3ccccc3cc2[C@H]1c1ccccc1	254005571	GSHAAZLGGLATQR-VWQFJMCTSA-N	398.506	4.828	0	1	GJAF	
O=C(O)c1csc2c1CCc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586994201	PNCFRIRIJWQMKN-UHFFFAOYSA-N	399.427	4.677	0	1	GJAF	
Cc1ccc2c3c(c(CC(=O)O)c(-c4cccc(N)c4)nc13)-c1ccccc1C2=O	586995134	FODCUDYWVNEGBU-UHFFFAOYSA-N	394.430	4.631	0	1	GJAF	
Clc1cnc2[nH]c(-c3ccc4[nH]nc(Br)c4c3)nc2c1Cl	587007821	SGMQTCFBFOQNRZ-UHFFFAOYSA-N	383.036	4.571	0	1	GJAF	
COc1cc2nc([C@H](C(C)C)N(C)C(=O)OCc3ccccc3)[nH]c2cc1F	587197266	BYODGCIQSZIEIH-IBGZPJMESA-N	385.439	4.676	0	1	GJAF	
Cc1cccc(NC(=O)Cc2nc3ccc(SC(F)(F)F)cc3[nH]2)c1C	587239805	XVKJMZIIWVCREI-UHFFFAOYSA-N	379.407	4.973	0	1	GJAF	
CCCOc1cc(Cl)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC	587375809	PJZIIKHVXBUWTB-KRWDZBQOSA-N	375.852	4.735	0	1	GJAF	
CC[C@]1(c2ccc(F)c(Br)c2)CC(=O)c2cc(C)cc(N)c2O1	587383185	YSSJDMYICNMTTE-GOSISDBHSA-N	378.241	4.750	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H](c3ccccc3O)Oc3ccccc31)O2	587407769	FAOMASBWDYDJLY-UPVQGACJSA-N	387.435	4.667	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1ccc(Cl)cc1)CC2=O	587461409	KEUXCQWURZCFSC-NRFANRHFSA-N	388.847	4.724	0	1	GJAF	
COc1c(Cl)ncc(Cl)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587499362	LYSYRGPPVFCGDL-OAHLLOKOSA-N	378.255	4.982	0	1	GJAF	
O=C1C[C@H](COc2cccc(Br)c2)Oc2c1ccc1c2CCCC1	587504149	PKRVUJRVUGGPCI-MRXNPFEDSA-N	387.273	4.741	0	1	GJAF	
CN(C)CCCOc1ccccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587509595	ZTYNZAJYLVVASU-HSZRJFAPSA-N	379.500	4.602	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12[C@H]1C[C@H]3C[C@@H]2C[C@@](Cl)(C3)C1	587543513	KQGJBAOMNWCRCX-SNEUZTTFSA-N	396.870	4.910	0	1	GJAF	
C[C@@H]1CCc2c(F)cccc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587573204	YKGYDOXVUAOERT-CGOGNOBXSA-N	390.410	4.971	0	1	GJAF	
COc1cc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)cc(OC)c1O	587786794	XJEOATOWPVKRRQ-UHFFFAOYSA-N	376.412	4.532	0	1	GJAF	
C[C@H](Oc1ccccc1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587793279	NDXYZDIGQXMUOE-NQCMUKECSA-N	378.285	4.805	0	1	GJAF	
CO[C@H](C)c1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587796201	SKOHCNOVWCHTQZ-HNYWDRBLSA-N	378.285	4.919	0	1	GJAF	
Cc1[nH]c2ccc(O)cc2c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587801992	JQAZHCLQEBUFTN-HOGDKLEQSA-N	389.268	4.707	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@]2(c3ccccc3)CCOC2)N1	587833925	ISSFFFWLCIYXFX-GBLZOACLSA-N	390.296	4.522	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]([C@@H]3CCOC3)C2)N1	587836334	SSHJPMXQFOSTAA-QEPJRFBGSA-N	382.317	4.544	0	1	GJAF	
CCc1nc2c(s1)[C@@]1(CCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587859384	WJOGZVBUGVYORM-YPMLDQLKSA-N	395.341	4.721	0	1	GJAF	
COc1ccccc1-c1ccc(-c2nc3cc(OCCN(C)C)ccc3[nH]2)cc1	587932584	QMFOEBOELGQJII-UHFFFAOYSA-N	387.483	4.846	0	1	GJAF	
COc1ccc([C@@H](O)[C@@H](C)c2nc3cc(Br)c(C)c(C)c3[nH]2)cc1	587938756	ZOYKQYKNBIJZOC-XIKOKIGWSA-N	389.293	4.788	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cnn(-c3ccc(OC)cc3)c2C)N1	962961448	XFVMVYUNSJWEPV-FYSMJZIKSA-N	386.499	4.684	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]2(CC(C)=O)c1ccc(C(F)(F)F)cc1	963268943	BOYWGMMEWFPZAN-IBGZPJMESA-N	397.824	4.736	0	1	GJAF	
Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccc(N(C)C)cc4)cc3)c12	1772644292	IECXGROAAOYGPH-UHFFFAOYSA-N	386.459	4.643	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)Nc2cccc(F)c2)n(C[C@H](O)c2ccccc2)n1	1772646185	QGKVMLQBBGNICO-SFHVURJKSA-N	396.466	4.697	0	1	GJAF	
COc1cc(O)c2c3c1-c1ccc(O)cc1[C@@H]1Oc4ccccc4[C@@H](CC2=O)[C@@H]31	1857549766	YMHMENGUEDOQRN-QIAKTKIMSA-N	386.403	4.674	0	1	GJAF	
CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1F	1857567083	RBXZTUMBBNLRIR-UKTHLTGXSA-N	382.431	4.970	0	1	GJAF	
Nc1sc2c(c1C(=O)c1ccc3ccccc3c1)CCN(Cc1cccnc1)C2	27884567	FOIOQXCTXUWXDB-UHFFFAOYSA-N	399.519	4.668	0	1	GJAF	
N=C(N)c1ccc2oc(CCCCCc3cc4cc(C(=N)N)ccc4o3)cc2c1	28870139	MUXFMQXBUYAXNY-UHFFFAOYSA-N	388.471	4.703	0	1	GJAF	
O=C(N[C@@H]1CCCN2c3cc(Cl)ccc3Oc3ccccc3[C@H]12)C(F)(F)F	29037441	JNJFNFCZHXIGJI-CXAGYDPISA-N	396.796	4.834	0	1	GJAF	
CCCCC[C@H]1C[C@H](CNC)[C@@]2(C1)C[C@@H]1[C@H]2[C@@H](O)C[C@]2(C)CCC[C@@]1(O)C2	85547605	JQSWXBHMCRTKRJ-RWQFOSOUSA-N	377.613	4.511	0	1	GJAF	biogenic,in-vitro
O=C(C1CCCC1)N1CC[C@@H]2[C@H]1c1cc(C3=CCCCC3)ccc1N[C@H]2CO	95794034	MBOUMWGNLQBXQR-VJBMBRPKSA-N	380.532	4.510	0	1	GJAF	
O=C(Nc1ccc(F)c(C(F)F)n1)c1cc(Cl)cc(Oc2cncnc2)c1	96939145	XOKCLCRLSIZRQQ-UHFFFAOYSA-N	394.740	4.646	0	1	GJAF	
CN(C)CCOc1ccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc2c1	587077342	VCFVNEDIOXSYRH-UHFFFAOYSA-N	392.890	4.886	0	1	GJAF	
CCOC(=O)[C@H]1CCc2nc3c(C)ccc4c3c(c2[C@H]1C)-c1ccccc1C4=O	587098777	UGPMBAPJCVRKPI-GJZGRUSLSA-N	385.463	4.984	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cc5nc(O)[nH]c5cc4[nH]3)c(F)c2)c(F)c1	587151770	IODKRUGXOURVOA-UHFFFAOYSA-N	392.365	4.766	0	1	GJAF	
O=C(Nc1ccccc1)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1	587243833	JGEKQVMURSBGRK-UHFFFAOYSA-N	385.423	4.644	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cccc(OCc4ccc(F)cc4)c1)[C@@H](C2)C3=O	587427492	IEIORMFIPYJGSG-RDPSFJRHSA-N	390.410	4.902	0	1	GJAF	
C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514903	QEKWIMJQCFWILA-IQMFZBJNSA-N	385.504	4.546	0	1	GJAF	
COc1cc(Cl)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587548263	OZXPAOBCXBAVNN-NQIIRXRSSA-N	382.799	4.757	0	1	GJAF	
COc1cc(C)ccc1OCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587563667	HCCXPNGWPZMJFS-UHFFFAOYSA-N	387.308	4.508	0	1	GJAF	
Cc1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n(C)c2ccccc12	587579716	VVHWSOVIMRUGHS-GBXCKJPGSA-N	385.419	4.895	0	1	GJAF	
CC1(C)Cc2cccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2O1	587614519	CBCRAFCCFPFNPR-XXBNENTESA-N	388.419	4.809	0	1	GJAF	
CC[C@@]1(C(F)(F)C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21	587709037	HKHUXGYHIAVTAA-JVXZTZIISA-N	390.165	4.925	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCCCC3)o2)N1	587765276	JAUGPSBADFUXND-HXPMCKFVSA-N	393.300	4.795	0	1	GJAF	
COc1ccc(/C=C/[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587771473	LVWPZTWKGZBEFO-ZXOPHPICSA-N	391.284	4.589	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnc(-c3ccccc3)n2)N1	587775530	RKQXBDITNQQXQL-BUXKBTBVSA-N	398.279	4.669	0	1	GJAF	
CCOc1ccc(OCC)c(-c2nc3cc(Br)c(F)cc3[nH]2)c1	587777863	GLDDCYNBFPCLAL-UHFFFAOYSA-N	379.229	4.929	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2-c2cncnc2)N1	587780080	YHGXEFQSJPAIBA-MPBGBICISA-N	398.279	4.669	0	1	GJAF	
CC(C)C(=O)[C@@H]1CCCC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587824133	URBGQVRXSGSDDH-SPKLELGKSA-N	382.317	4.733	0	1	GJAF	
COc1ccc(-n2c(C)c(C)c(C)c2-c2cc(OC)c(OC)c(OC)c2)cc1O	653818588	HPDITIFSAPUOKE-UHFFFAOYSA-N	397.471	4.810	0	1	GJAF	
O=C(NCc1c(Cl)cccc1Cl)c1ccc2[nH]nc(-c3ccncc3)c2c1	653849861	BRIHERZGZCDIMX-UHFFFAOYSA-N	397.265	4.862	0	1	GJAF	
COc1ccc2c(c1OC)[C@](C)(c1ccc(-c3ccncc3)cc1)N(C)[C@@H](C)C2	962568259	FELAICQMYGYFQQ-GKVSMKOHSA-N	388.511	4.906	0	1	GJAF	
COC(=O)[C@H](Cc1cccc(Cl)c1)[C@H]1c2c(F)cccc2C[C@H]2CCCN12	963105335	MCFOPOUPGKNYNT-OPYAIIAOSA-N	387.882	4.573	0	1	GJAF	
CCOC(=O)[C@]1(c2cc(C)c(C)cc2C)c2c(F)cccc2C[C@@H]2CCCN21	963117137	YQFZUDKMRDJPFG-CYFREDJKSA-N	381.491	4.578	0	1	GJAF	
COc1ccc([C@@H]2O[C@@H](CCc3ccccc3)CC3=C2C(=O)OC(C)(C)O3)cc1	72138642	OOHLAKRSBDGQSK-UGKGYDQZSA-N	394.467	4.722	0	3	GJAF	
Cc1c2c(n(C)c1C)C(=O)[C@@H]1[C@@H](C2=O)C2(C)c3ccccc3C1(C)c1ccccc12	1653981	QROHZXSMRYXGEJ-CFDLBASYSA-N	395.502	4.893	0	1	GJAF	
Cc1cccc2c1Oc1cc(Cl)ccc1[C@@H]2NC(=O)CCN1CCCCC1	5849685	WERRZETVKYYIIY-NRFANRHFSA-N	384.907	4.836	0	1	GJAF	
COc1cccc(C2CCC(N3CCN(c4ccccc4OC)CC3)CC2)c1	13470722	ZNFGZJGKELODLV-UHFFFAOYSA-N	380.532	4.552	0	1	GJAF	
Clc1ccc([C@@]2(Cn3ccnc3)OC[C@@H](c3ccccc3Cl)O2)cc1	28768347	BVUVNIZFPSAPMI-OALUTQOASA-N	375.255	4.831	0	1	GJAF	
O=C(Nc1ccccc1)N1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1	38225037	JEMCOVCPPNTAST-UHFFFAOYSA-N	387.483	4.829	0	1	GJAF	
CCCC[C@H](CC)C(=O)OC[C@]1(CO)C/C(=C/[C@H](CC)CCCC)C(=O)O1	40896400	CLXYUHVWGLLPGS-XSZAUSAQSA-N	382.541	4.567	0	1	GJAF	
Cc1ccc(OC2CCN(CCCC[C@@]3(C)C(=O)Nc4ccccc43)CC2)cc1	45201772	ADIJOYIUXBRVHA-RUZDIDTESA-N	392.543	4.919	0	1	GJAF	
C=Cc1cccc2c1N(CCCC)Cc1cc(OC(C)=O)c(OC(C)=O)cc1-2	53314405	LJZNKAKJVBEXHO-UHFFFAOYSA-N	379.456	4.967	0	1	GJAF	
O=c1ccc2cc(OCCCSC[C@@H]3CCCN4CCCC[C@H]34)ccc2o1	71647669	QAFZMKUORVASTD-AZUAARDMSA-N	387.545	4.560	0	1	GJAF	
Cc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(N2CCCCC2)n1	84742143	ICLVSMXCGOVCRP-UHFFFAOYSA-N	396.926	4.501	0	1	GJAF	
COc1cc(NC(=O)N[C@H](C)Cc2ccc(F)cc2)ccc1-c1ccnc(C)c1	95578260	XSJAOZBTZLHJCA-MRXNPFEDSA-N	393.462	4.957	0	1	GJAF	
OC[C@@H]1Nc2ccc(-c3ccccc3)cc2[C@@H]2[C@H]1CCN2Cc1ccccc1F	95878756	FMBSMFPRTJDIMD-OPXMRZJTSA-N	388.486	4.842	0	1	GJAF	
Cc1cc(N2C(=O)CS[C@@H]2c2c(F)cccc2F)nc(C)c1Br	169351041	KEZLIWGKUPJLMG-MRXNPFEDSA-N	399.260	4.518	0	1	GJAF	
C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C[C@H](CO)[C@@H]2O	202079958	ZBNNWEFLYICGDH-YBYLWCFMSA-N	392.539	4.701	0	1	GJAF	
Cc1cccc(-c2c(-c3cc(Cl)ccc3F)cc3n2[C@H](CCN)CNC3=O)c1	207271761	OLXRFQNMEIIZRZ-MRXNPFEDSA-N	397.881	4.556	0	1	GJAF	
COc1cc(OC)c(-c2coc3cc(OCC=C(C)C)ccc3c2=O)cc1OC	299840689	YQAUIYLGHXJVKN-UHFFFAOYSA-N	396.439	4.831	0	1	GJAF	
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(OC(F)(F)F)cc2[nH]1	587080340	OXMBAFVJANRXTL-ZDUSSCGKSA-N	394.784	4.839	0	1	GJAF	
Cc1ccc2c(ccc3nc(-c4cc5n(n4)[C@@H](C(F)(F)F)C[C@@H](C)N5)[nH]c32)n1	587124563	MRWAAHKEMQGUDP-MEBBXXQBSA-N	386.381	4.591	0	1	GJAF	
Cc1cc(F)c2[nH]c(/C=C/c3cccc(I)c3)nc2c1	587183974	MSERXSZVBIOFOE-AATRIKPKSA-N	378.188	4.785	0	1	GJAF	
COc1cc2nc(/C=C\c3cccc(I)c3)[nH]c2cc1C	587184802	WTENANCFUCGWCG-SREVYHEPSA-N	390.224	4.655	0	1	GJAF	
Oc1c(Br)ccc2nc(-c3cccnc3NCc3ccccc3)[nH]c12	587229983	OMYIQKUWULPPCJ-UHFFFAOYSA-N	395.260	4.705	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1nc3ccc(Br)cc3s1)O2	587415772	XEJLTOPTXYJMDC-AWEZNQCLSA-N	389.274	4.656	0	1	GJAF	
CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC1CCCC1	587442584	LWGLBMXCOVSMSZ-KOSHJBKYSA-N	394.467	4.904	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCCC(=O)OC)(c1ccccc1)CC2=O	587476251	ACKLZGOPVXTPKB-HSZRJFAPSA-N	382.456	4.549	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCC(C)(C(=O)OC(C)(C)C)CC1)CC2=O	587482837	JSFDJEHFGQYVDA-UHFFFAOYSA-N	388.504	4.971	0	1	GJAF	
C[C@@H]1CCc2nc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)sc2C1	587616562	DVIHZDDKBKHHRC-CECALHEMSA-N	393.464	4.676	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(F)c(F)cc2F)N1	587720136	RFFHOTQLAQQQLO-WNWIJWBNSA-N	388.202	4.803	0	1	GJAF	
COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(F)c1	587723965	CUBUJPQODMSCCU-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
CC1CCN(CC(C)(C)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1	587769305	OIOZCEJTYLZCHF-AUUYWEPGSA-N	397.376	4.922	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cccc(C(F)(F)F)c1	587871559	ZQUFTQZNBNCIGQ-UHFFFAOYSA-N	378.325	4.795	0	1	GJAF	
CC1(C)COC(c2cccc(-n3c(O)cc(-c4ccccc4Cl)c3O)c2)=N1	587938611	ZIYJPPYQLYYJBO-UHFFFAOYSA-N	382.847	4.764	0	1	GJAF	
CCOC(=O)c1[nH]c2ccc(C)cc2c1[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21	963095997	FELGZAOGHMCTBL-GAJHUEQPSA-N	392.474	4.902	0	1	GJAF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@]2(CCc1ccccc1)[C@@H]1CCCNC1	963102517	KOOHNETZEYOODX-NMVJMZGASA-N	378.535	4.674	0	1	GJAF	
Clc1nccc2[nH]c(-c3ccccc3)c(CN3CCC(N4CCCC4)CC3)c12	1772600079	JZDHJKUMNBWLDT-UHFFFAOYSA-N	394.950	4.944	0	1	GJAF	
c1ccc([C@H]2COCN2c2ccc(-c3cncc(-c4ncccn4)c3)cc2)cc1	1772641640	CCUDJYWHYVSNJJ-HSZRJFAPSA-N	380.451	4.741	0	1	GJAF	
CC(C)c1ccc(-c2cc(CN3CCN(C)CC3)nn2C2CCCCC2)cc1	1857563109	FNSQWLQVEQHGLQ-UHFFFAOYSA-N	380.580	4.926	0	1	GJAF	
Cc1cccc(-c2coc3cc4oc(=O)c(-c5nsc(=O)o5)c(C)c4cc23)c1	1857613864	IKCXSBLUXFOERC-UHFFFAOYSA-N	391.404	4.900	0	1	GJAF	
C[C@@H](Oc1cc(-c2ccc3nccn3c2)cnc1N)c1cc(F)ccc1Cl	1911578415	YZSNNXCYCHTVRW-GFCCVEGCSA-N	382.826	4.911	0	1	GJAF	
C[C@@H](COc1ccccc1)OC(=S)N(C(=O)c1ccco1)c1ccccc1	3648405	KPDBUKLZFLLZDU-INIZCTEOSA-N	381.453	4.695	0	1	GJAF	
CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2	3960640	JVNJZVOBIKGMCU-KRPAXRBOSA-N	375.534	4.730	0	1	GJAF	
Cn1nc(-c2ccccc2F)c2cc(C(=O)Nc3cccnc3Cl)sc21	5033989	YCPLZQGLSDKWHP-UHFFFAOYSA-N	386.839	4.742	0	1	GJAF	
COc1ccc(C(=O)Nc2ccncc2Cl)c2ccc(C(F)(F)F)nc12	13442859	KWMBPADFEBNIHV-UHFFFAOYSA-N	381.741	4.563	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4C4=NC(C)(C)CO4)[C@H]3CC[C@H]12	26395170	KYTWLZPAXXXAGY-ZJZKYWNMSA-N	386.580	4.673	0	1	GJAF	
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1[C@@H](C)CCC2	28707884	UTZZCTZPYXLANW-LBPRGKRZSA-N	376.547	4.984	0	1	GJAF	
COc1ccccc1C(=O)N[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21	36409304	IFNGLWDDAZIVQD-QGZVFWFLSA-N	399.288	4.746	0	1	GJAF	
CN1CCN(C(=O)[C@@H](Cc2ccccc2)c2ccccc2)C[C@H]1c1ccccc1	39200712	VOJGKZZBNQKTQM-DQEYMECFSA-N	384.523	4.528	0	1	GJAF	
CC1(C)Oc2cc(C34C[C@@H]5CC(C[C@@H](C5)C3)O4)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21	58575418	XCXAXZOQRSPIMU-BSCVMPDZSA-N	384.516	4.612	0	1	GJAF	
COc1ccc2c(c1)CCN(c1nc(Cc3ccc(F)cc3)nc(C)c1C)[C@H]2C	64540820	BHBKXWBTOSQGAU-KRWDZBQOSA-N	391.490	4.956	0	1	GJAF	
O=C(O[C@@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1	73223391	AGEXGCQZPJCKJO-GOTSBHOMSA-N	383.451	4.660	0	1	GJAF	
C[C@H]1CCCC[C@H]1NC(=O)c1cnc(NC2CCCC2)nc1-c1ccc(F)cc1	82136246	UROWIWUEDXGXIQ-MGPUTAFESA-N	396.510	4.946	0	1	GJAF	
Cc1ccc(CNc2ncnc3c2nc(-c2ccccc2)n3C[C@@H]2CCCO2)cc1	82179070	RRSGCTFJWHMKHK-FQEVSTJZSA-N	399.498	4.593	0	1	GJAF	
CC[C@H](C)[C@H](Nc1nc(-c2ccc(C)cc2)cs1)C(=O)NCC(F)(F)F	82195280	KAZOHYGZVMZDLE-WFASDCNBSA-N	385.455	4.624	0	1	GJAF	
Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(CC(C)C)c1)CCC2	95596079	UFQMASPMPRTXNO-UHFFFAOYSA-N	397.471	4.593	0	1	GJAF	
O=C(Cc1cccc(-c2ccccc2)c1)N1CCc2c([nH]c3ccc(O)cc23)C1	95596832	JKCWMHBVCJOUKA-UHFFFAOYSA-N	382.463	4.668	0	1	GJAF	
CC[C@@H](COc1cccc(C(F)(F)F)c1)OC(=O)NCCc1ccccc1	103192566	GYNIKSWZQMGVEP-KRWDZBQOSA-N	381.394	4.832	0	1	GJAF	
COc1ccccc1[C@@H](Cc1ccccc1)N1CCN(C2CCCCC2)CC1	169317898	JSIQFKZAGIUOKZ-XMMPIXPASA-N	378.560	4.929	0	1	GJAF	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@@H]3CCCN(C(=O)C(F)(F)F)[C@@]3(C)CC[C@H]12	253636375	KAIIHWJRRCUXFV-FYKNWRSHSA-N	387.486	4.533	0	1	GJAF	
O=C(NCCN1CCC(Cc2ccccc2)CC1)c1cc2ccccc2s1	473136381	QOGZMINVAKYXMT-UHFFFAOYSA-N	378.541	4.586	0	1	GJAF	
CC(C)Oc1cc2nc([C@@H](C)Sc3ncccn3)[nH]c2cc1Br	586962597	SMHBIJUCIVQMDF-SNVBAGLBSA-N	393.310	4.756	0	1	GJAF	
Clc1ccccc1OCCn1c(-c2nc3cnncc3[nH]2)cc2ccccc21	587063943	FLUAZSXNLAPEFU-UHFFFAOYSA-N	389.846	4.707	0	1	GJAF	
O=C(O)c1cc(F)cc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c12	587067737	NGAPAXDJIJHLOM-UHFFFAOYSA-N	396.805	4.880	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc(C(F)(F)c4ccccn4)[nH]c3c2)cc1	587090019	KJCBUDYXWYGERZ-UHFFFAOYSA-N	395.365	4.677	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3cccc(NC(=O)C(C)(C)C)c3)nc2c1	587241643	FPZZGFAMWDRHKL-UHFFFAOYSA-N	385.851	4.655	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](S(C)(=O)=O)CC3)c1	587364885	IZDFHVGOFPEXNN-GOSISDBHSA-N	393.464	4.689	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(C[C@H](c4ccccc4)Nc4ccccc41)[C@@H](C2)C3=O	587437897	BALXDSSQCKFRMV-PIBDYAPNSA-N	383.447	4.895	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(Br)ccnc1Cl)CC2=O	587456457	PBYFYDJZCPNNFE-AWEZNQCLSA-N	396.668	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](/C(=C/N(C)C)c1cccc(Cl)c1)CC2=O	587461462	KGWOUGMOSZQSSF-DOIQENQNSA-N	385.891	4.935	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCCc3cc(C(=O)OC)ccc31)CC2=O	587480247	ODZBLUGCGQPGAU-XMMPIXPASA-N	394.467	4.718	0	1	GJAF	
O=C1C[C@@H](c2cn(CC(F)(F)F)nc2C2CC2)Oc2c1ccc1c2CCCC1	587503044	WEOSRNUCINHJSD-SFHVURJKSA-N	390.405	4.908	0	1	GJAF	
Cn1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc2cc(F)ccc21	587567222	CEYPWTFJPBTMEJ-NZQKXSOJSA-N	389.382	4.726	0	1	GJAF	
CC(C)c1nc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cs1	587614107	RBOFHEHQYYOCNO-LAUBAEHRSA-N	381.453	4.849	0	1	GJAF	
CC[C@]1(c2ccc(O)c(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587725165	NWQSQJYZFGMTBJ-MLCYQJTMSA-N	382.248	4.621	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)c2ccccc2F)N1	587728101	QZDRNUHEXJAZIC-WYRIXSBYSA-N	394.259	4.750	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc([C@@H](C)N(C)C)c2)N1	587741861	PKDFHFAHYSRRCJ-IZDJOXEWSA-N	391.328	4.834	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCCCC3)o2)N1	587765271	JAUGPSBADFUXND-BUXKBTBVSA-N	393.300	4.795	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@@H]2c2ccccn2)N1	587769406	GCPAJQHGFQBGKC-TVZGQMOCSA-N	375.285	4.680	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3ncccn3)c2)N1	587771795	DALZQKWLKOBLFC-CWTRNNRKSA-N	398.279	4.669	0	1	GJAF	
CCO[C@@H]1C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1(CC)CC	587814358	YUNHQKRXKHPRKY-QHLBDZCJSA-N	384.333	4.933	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)Nc1ccccc1	587864634	QJIJBVZUSVKJQO-UHFFFAOYSA-N	377.391	4.823	0	1	GJAF	
CCc1ccc(C(=O)CCc2nc3c(Cl)c(Br)cnc3[nH]2)cc1	587956344	XTRIXDZMAAVJSL-UHFFFAOYSA-N	392.684	4.752	0	1	GJAF	
CCCC/C=C\c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1	587964731	BRKZARPDQCGEIE-SREVYHEPSA-N	385.489	4.576	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@@]1(C)c1ccc(Br)o1	963288840	GBJQBECUIDFNQM-HNNXBMFYSA-N	385.099	4.556	0	1	GJAF	
CC[C@@H](C)Oc1c(-c2cc(OC)c(OC)c(OC)c2)oc2ccccc2c1=O	1772575206	QANGLCRUTQLDQK-CYBMUJFWSA-N	384.428	4.663	0	1	GJAF	
CN(CCC(C)(C)C)C(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1	1772652491	UEUBKEGJJCLOON-UHFFFAOYSA-N	379.504	4.743	0	1	GJAF	
C[C@H](O)CCC/C=C\CCCCCCCCCCCCC(=O)NCC(=O)O	1857546235	BPQMJQIKHVVAFV-XADARROHSA-N	383.573	4.976	0	1	GJAF	
COc1ccc(-c2cccc3ccn(S(=O)(=O)c4ccc(OC)cc4)c23)cc1	1857640569	WGKHSRNECROHJR-UHFFFAOYSA-N	393.464	4.563	0	1	GJAF	
COc1ccc(CN2C(=O)[C@@H](n3ccc4ccccc43)c3cccc(F)c32)cc1	206027233	CUEPFBKHJMYRMH-QHCPKHFHSA-N	386.426	4.925	0	3	GJAF	
CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CF)(CF)C2)cc1	3814645	JWSZCVWFUJUURI-UHFFFAOYSA-N	380.431	4.859	0	1	GJAF	
CC(C)(C)NC(=S)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1	13796596	RGGXEZXJJJANGJ-YBFXNURJSA-N	397.544	4.853	0	1	GJAF	
Nc1sc2c(c1C(=O)c1ccccc1)CCN(Cc1ccc(Cl)cc1)C2	27184940	CMNRRCSQKUWJNB-UHFFFAOYSA-N	382.916	4.773	0	1	GJAF	
CCN(CC)C[C@@H]1CCCCN1C(=O)Cc1csc2ccc(Cl)cc12	29043256	MKHRIUVNMOCIPH-KRWDZBQOSA-N	378.969	4.820	0	1	GJAF	
CC(C)C[C@H]1C[C@]2(C=C[C@@H](C(C)C)CC2)Oc2c(C=O)c(O)c(C=O)c(O)c21	38723882	IGHWKBGONDMTMG-VBURHUQHSA-N	386.488	4.996	0	1	GJAF	endogenous,in-man
O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)cc1C1CC1	40880671	MRRHXWHDUHGATP-UHFFFAOYSA-N	385.895	4.512	0	1	GJAF	
O[C@H]1CCc2cccc(Nc3ncc(-c4ccc(N5CCCC5)cc4)o3)c2C1	53226416	ORCYDOBFEGCYAW-IBGZPJMESA-N	375.472	4.535	0	1	GJAF	
CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C	72176959	AWWXCJOYTYVQJQ-UHFFFAOYSA-N	382.471	4.586	0	1	GJAF	
COc1cc(CNc2cc(-c3ccc(C(F)(F)F)cc3)ncn2)cc(OC)c1	82162214	AZIMGKVPXBKECI-UHFFFAOYSA-N	389.377	4.792	0	1	GJAF	
COc1ccc(S(=O)(=O)n2ccc3ccnc(-c4ccc(Cl)cc4)c32)cc1	96940439	XGHAVHVANJGMRM-UHFFFAOYSA-N	398.871	4.602	0	1	GJAF	
COc1ccccc1[C@@H]1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1	103270524	QMSRDMGRZNPQED-KRWDZBQOSA-N	379.378	4.848	0	1	GJAF	
COc1cc2c(cc1Br)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O	114800705	VHHHHRBBOLSTPE-UHFFFAOYSA-N	395.256	4.681	0	1	GJAF	
COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc([C@@H](C)CN)c(F)c1	165204563	GXVHQVVZHYYVLX-NSHDSACASA-N	382.460	4.620	0	1	GJAF	
Cc1cc(Br)cc2nc([C@@H]3CSCN3C(=O)OC(C)(C)C)[nH]c12	587038931	CIQANGXYKPNYRL-LBPRGKRZSA-N	398.326	4.616	0	1	GJAF	
C[C@@H](c1nc2cc3cn[nH]c3cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587129622	YRYIXZZRUGPIEU-YFKPBYRVSA-N	386.740	4.774	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(OC)cc4[nH]3)c(F)c2)c1	587147557	SYIPKWCWFWFCJL-UHFFFAOYSA-N	392.386	4.751	0	1	GJAF	
COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587354734	VMQOGCVHNXFFHY-GGAORHGYSA-N	378.399	4.814	0	1	GJAF	
Cc1cccc(N2CCC([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)CC2)n1	587513871	LKONCOUHBFYEFE-QFIPXVFZSA-N	376.500	4.519	0	1	GJAF	
O=C1C[C@@]2(CCCc3nc(-c4cccnc4)ncc32)Oc2c1ccc1c2CCCC1	587515796	ROIBUUMVIFKUHV-RUZDIDTESA-N	397.478	4.614	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(Br)CCC2)N1	587687264	YSTAJZSAMJELGF-VFZGTOFNSA-N	389.106	4.780	0	1	GJAF	
CC(=O)[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587698234	ITFNFJFHALFQJC-MLCYQJTMSA-N	396.687	4.608	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(F)c(F)cc2F)N1	587718684	NXWQYXUWUZJVMP-CQLKUDPESA-N	388.202	4.803	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cc1ccncc1	587858343	FVLRKVWTWAJXRY-UHFFFAOYSA-N	376.243	4.534	0	1	GJAF	
CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4ccc(OC(F)(F)F)cc4[nH]1)(C3)C2	587951669	XSXRNSZCEJPCGG-NFAYLAGKSA-N	394.393	4.615	0	1	GJAF	
Cc1ccc([C@@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cn1	961782712	ZLNVSVNJVBOVJI-DEOSSOPVSA-N	393.531	4.805	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1ccc(Oc3cccnc3)cc1)N(C)[C@H](C)C2	962564793	HLXSNJORRXRWHL-VOIUYBSRSA-N	390.483	4.857	0	1	GJAF	
O=C([C@H]1Cc2ccccc2[C@](c2cc(F)cc(F)c2)(C2CCC2)N1)C(F)(F)F	962728088	CAFITJFQHZOAOL-UYAOXDASSA-N	395.371	4.654	0	1	GJAF	
Cn1c([C@H]2c3ccc(F)cc3C[C@H]3CCCN32)nc2cc(C(F)(F)F)ccc21	963102557	KSJQXSRDUIFVOL-DNVCBOLYSA-N	389.396	4.841	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@]2(c1ccccc1)c1ccc2c(c1)OCO2	963259011	QGWRAYZWUJFNJZ-HSZRJFAPSA-N	393.870	4.515	0	1	GJAF	
CC1(C)CN[C@@H](c2cccc(OCc3ccccc3)c2)c2cc3c(cc21)OCO3	963391276	RRJKUOTXBRQALC-DEOSSOPVSA-N	387.479	4.965	0	1	GJAF	
CO[C@](C)(C=CCC(C)=CCCc1ccoc1)CC[C@H](O)[C@@]1(C)CCC(=O)O1	2356379648	CWTSAFSRSIUJBV-MDNUFGMLSA-N	390.520	4.747	0	1	GJAF	
C[C@@H](C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C=O	2356404329	KKDRMOLJBBQZAY-DFVIMFIMSA-N	386.624	4.972	0	1	GJAF	
CCCc1cc(O)cc(O)c1Oc1cc(O)c(Cl)c(CCC)c1C(=O)O	2356470144	PIIGCNHACGUFBN-UHFFFAOYSA-N	380.824	4.852	0	1	GJAF	
CCN(CC)C[C@@H](O)Cn1c(-c2cccc(Cl)c2)nc2cc(C)c(C)cc21	5966573	AJAGEWAAFGMTAN-LJQANCHMSA-N	385.939	4.676	0	3	GJAF	
COc1cccc2c(NCc3ccccc3)nc(N3CCOc4ccccc43)nc12	168200560	IYXHYFRAECMMNU-UHFFFAOYSA-N	398.466	4.781	0	3	GJAF	
CC[C@](OC)(C(=O)OC)c1cc(F)cc(OCc2ccc3ccccc3c2)c1	13733367	YOFHXPYZDXQNER-HSZRJFAPSA-N	382.431	4.983	0	1	GJAF	
CCc1nc2c(C)cc(C)nc2n1Cc1ccc([C@@H](CC)[C@@H](C)C(=O)O)cc1	13756192	PEKLLUDLYFSROW-APWZRJJASA-N	379.504	4.873	0	1	GJAF	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	26953326	VSFAEOLUWMPHBZ-GSVKBTKASA-N	392.543	4.539	0	1	GJAF	
Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)C(C)C)nc2n1	27326413	YBKRHJZNMHHUMR-UHFFFAOYSA-N	375.259	4.902	0	1	GJAF	
CC1(C)OC[C@H](NC(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2)O1	28374643	AXUALTRIFFIKTO-IRXDYDNUSA-N	394.393	4.720	0	1	GJAF	
O=C(O)c1c(O)c(-c2ccc(Cl)cc2)nc2c(Br)cccc12	35086995	RWTZDUAHCXMERP-UHFFFAOYSA-N	378.609	4.722	0	1	GJAF	
COc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1	38322610	QQDCYZLBFDMFCC-ILBGXUMGSA-N	386.539	4.738	0	1	GJAF	
CCCC[C@@H](CC)CNc1nc(N2CCCC2)nc2cc(OC)c(OC)cc12	82127445	XEVAZIAKRPNUKV-MRXNPFEDSA-N	386.540	4.876	0	1	GJAF	
CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2ccc(F)cc2)C1	82214958	SLQQOTCUGMDTKX-SJORKVTESA-N	396.510	4.534	0	1	GJAF	
COc1cccc([C@@H]2C3=C(O)CCCC3=Nc3nn(-c4ccccc4)c(O)c32)c1	101577806	GULFFYQQCCMCNE-LJQANCHMSA-N	387.439	4.801	0	1	GJAF	
COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OC)c1OCC1CC1	116167505	XGNROMYEANDWBV-UHFFFAOYSA-N	396.270	4.620	0	1	GJAF	
C[C@@](CC(=O)O)(NC(=O)c1cccc(-c2ccccc2Cl)n1)c1ccccc1	223473254	UUVHSBZITODXBS-QFIPXVFZSA-N	394.858	4.522	0	1	GJAF	
COC(=O)[C@H]1[C@H](c2ccc(-c3cnc4ccccc4c3)cc2)C[C@H]2CC[C@H]1N2C	253639236	QYQBPUFRGNLMIF-JSRBNTPPSA-N	386.495	4.641	0	1	GJAF	
O=C(N[C@@H]1CC[C@@H]2CN(CC3CCCC3)C[C@H]21)c1cc(Cl)cc(Cl)c1	254010693	HIKZIXQNTWPXDY-NIKGAXFTSA-N	381.347	4.624	0	1	GJAF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC[C@H]4c4cccnc4)[C@H]3C[C@H]12	299874622	BQQBCCCZBJNJIU-UVGMCDDHSA-N	394.559	4.923	0	1	GJAF	
Cc1nc(C)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(S)n1	586993296	FJRNNKRBQSOVMD-UHFFFAOYSA-N	385.448	4.514	0	1	GJAF	
FC(F)(F)Oc1ccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1	587076185	KRGODZSUNDLMQX-OAHLLOKOSA-N	381.741	4.732	0	1	GJAF	
COC(=O)c1ccc2nc([C@@H](C)c3ccccc3C(F)(F)F)[nH]c2c1OC	587097427	HKHXAYKFIPTHHW-JTQLQIEISA-N	378.350	4.529	0	1	GJAF	
CCOC(=O)[C@@]1(C)CCc2nc3c(C)ccc4c3c(c2C1)-c1ccccc1C4=O	587099238	WXKTYUPNMISIFK-VWLOTQADSA-N	385.463	4.813	0	1	GJAF	
COC(=O)c1coc2c1-c1nc3c(C)ccc4c3c(c1CC2)-c1ccccc1C4=O	587102548	XICJUAIGZFWTDO-UHFFFAOYSA-N	395.414	4.900	0	1	GJAF	
CC(C)(C)c1ccc2nc([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2n1	587167208	IEHFZYLKLQHOQV-INIZCTEOSA-N	381.455	4.764	0	1	GJAF	
COc1ccc2c(c1)CC[C@](N)(c1nc3ccc(Oc4ccccc4)cc3[nH]1)C2	587247254	NRWRVUDYPIIWRC-XMMPIXPASA-N	385.467	4.707	0	1	GJAF	
C[C@]1(c2cccc3[nH]ncc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587346323	LYGBFGCOAIQUQG-JTHBVZDNSA-N	388.398	4.682	0	1	GJAF	
C[C@]1(c2ccc3c(c2)CCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587357777	OPGOIIVXGUMHIL-ISKFKSNPSA-N	390.410	4.741	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccnc3cc(Br)ccc13)O2	587371624	LPPBNJSCRCMONZ-FQEVSTJZSA-N	397.272	4.769	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(Br)c(Cl)nc1C)O2	587375478	CULHHENBCNTUPU-KRWDZBQOSA-N	395.684	4.577	0	1	GJAF	
CCCOc1cc(Br)ccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587377112	KXKIHCREHVWGDV-SFHVURJKSA-N	390.277	4.835	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(F)cc1)(c1cc(Cl)ccc1N)O2	587385313	RVDGKZCTRMXFGE-QFIPXVFZSA-N	396.849	4.861	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCN(Cc3ccccc3)C[C@@H]1C)CC2=O	587474196	CUYZSPXXWCUYEW-BXKMTCNYSA-N	379.500	4.591	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2NC(=O)c2ccccc21	587481718	HGOBHLUMWRJMMC-RUZDIDTESA-N	399.446	4.819	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCc1cc(Cl)ccc1C2	587551843	KMNDENGQSRTECZ-OFNKIYASSA-N	392.838	4.935	0	1	GJAF	
COc1cccc2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)oc12	587616663	LRJQJBALCGXIRD-WMZHIEFXSA-N	388.375	4.850	0	1	GJAF	
COC[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587704389	SWRIJXUEZQQEGX-BBATYDOGSA-N	398.703	4.666	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)cc3cccnc23)N1	587736853	XEWMCBTYJSHEKV-OVWNDWIMSA-N	389.243	4.899	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C	587808887	RCKSUNJOIBGZIV-BUXKBTBVSA-N	378.285	4.837	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)Cc2ccccc2)N1	587814816	VXGGJPNCPPBZMN-XCLFUZPHSA-N	390.296	4.540	0	1	GJAF	
COc1cccc([C@H](C)Cc2nc3cccc(I)c3[nH]2)c1	587929546	BRLLFOAVURNJGL-LLVKDONJSA-N	392.240	4.522	0	1	GJAF	
CCOC(=O)c1cc(Br)c2[nH]c(C[C@@H]3C[C@H]3c3ccccc3)nc2c1	587961382	SOFPQSCZUXLORF-ZFWWWQNUSA-N	399.288	4.848	0	1	GJAF	
Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(F)cccc3C2=O)c(Cl)c1	653726535	JGAVQGBFTGHKPE-UHFFFAOYSA-N	384.794	4.793	0	1	GJAF	
C[C@@H]1CC[C@@H](N2CC(=O)Nc3ccc(Br)cc3[C@H]2c2ccccc2)C1	1911570365	ACBWQJAARXMWAY-SOIKWTOOSA-N	399.332	4.981	0	1	GJAF	
CCCC[C@@H]1CCCCCCc2[nH]c(C=c3[nH]c(=C4C=CC=N4)cc3OC)cc21	2356704059	GLQYXCDRQWZZRN-GOSISDBHSA-N	391.559	4.709	0	1	GJAF	
COc1ccc(-c2nc3cc(C)ccn3c2NCc2ccc3c(c2)OCO3)cc1	4848440	BMUPEOLPIQWHNK-UHFFFAOYSA-N	387.439	4.659	0	3	GJAF	
CC(C)CCn1c(SCC(=O)c2ccc(F)cc2)nc2ccsc2c1=O	2925313	JHLDALAWTGBWRL-UHFFFAOYSA-N	390.505	4.618	0	1	GJAF	
Fc1ccc(-c2ccc(NCCC3CCN(Cc4ccccc4)CC3)nn2)cc1	13863643	RCEQSTHPZKPSQE-UHFFFAOYSA-N	390.506	4.997	0	1	GJAF	
Cc1ccc([C@@H](CCN(C)C)NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1	28653995	OMRJBBSDIBHVPT-ZTVSIKPCSA-N	390.449	4.836	0	1	GJAF	
CCc1nc(Oc2cc(C)ccn2)c(CC)nc1N[C@H](COC)c1ccccc1	28956352	VNBMFWKQQFOHHG-HXUWFJFHSA-N	392.503	4.897	0	1	GJAF	
CC[C@@H](C)c1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O	34777388	ZCRZEYDIVWIVCV-CYBMUJFWSA-N	378.405	4.627	0	1	GJAF	
Cc1c(Cl)cccc1Oc1cccn2c(C34CCC(O)(CC3)CC4)nnc12	34808900	BAGSDLHAZBBSOF-UHFFFAOYSA-N	383.879	4.820	0	1	GJAF	investigational
CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN=C4C(C)=C(O)C=C[C@]4(C)[C@H]3CC[C@]12C	36188792	IFTXEYSAKHQNLU-VTPFNAKXSA-N	384.564	4.776	0	1	GJAF	
Fc1cc(Cl)ccc1CN1CCC[C@H](NC2C3CC4CC(C3)CC2C4)C1	40394594	VZFYJYRCJBYCBF-AOKPMGOMSA-N	376.947	4.858	0	1	GJAF	
O=c1c2ccccc2sn1[C@@H](Cc1ccccc1)c1nnc(-c2ccccc2)o1	95597529	AXETVSSANPSEGN-IBGZPJMESA-N	399.475	4.945	0	1	GJAF	
CN(C)Cc1cc(OCC[18F])ccc1Sc1ccc(Br)cc1N	101420138	ZGPGDMLZVXIWAH-AWDFDDCISA-N	398.332	4.592	0	1	GJAF	
COc1ccc(CN(CCc2ccccc2)Cc2ccc(OC)c(O)c2)cc1	103276426	HKAQYIPUNIUGPX-UHFFFAOYSA-N	377.484	4.654	0	1	GJAF	
COc1ccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC2CCCC2)cc1O	104046804	NIRAZSGNEYDJFO-NRFANRHFSA-N	397.471	4.695	0	1	GJAF	
O=S(=O)(Nc1ccc(Cl)c2cccnc12)c1ccc(Cl)cc1Cl	205639123	SHNPAPIXHAMQDX-UHFFFAOYSA-N	387.675	4.996	0	1	GJAF	
O=[S@](CCCc1nc2cccc(Cl)c2[nH]1)c1ccc(Br)cc1	586958168	DQHVRTLKTFNFLQ-JOCHJYFZSA-N	397.725	4.719	0	1	GJAF	
Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3	587013174	YHLFDAIFJBODRW-UHFFFAOYSA-N	396.859	4.646	0	1	GJAF	
Cc1ncsc1-c1c[nH]cc1-c1nc2ccc(F)c(Br)c2[nH]1	587028608	UIUUNOWHSHEIRG-UHFFFAOYSA-N	377.242	4.892	0	1	GJAF	
COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cccc(F)c3[nH]2)c1	587147528	RZHPNMVQKLBGGJ-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
Cc1c(Br)cc2nc(CCC(=O)c3ccc(F)cc3)[nH]c2c1C	587161711	BJBSHDZOKWYIDK-UHFFFAOYSA-N	375.241	4.897	0	1	GJAF	
CC(C)(C)OC(=O)NC1(c2nc3cc(Cl)cc(Cl)c3[nH]2)CCC(=O)CC1	587236075	YFQLAYUPIJLECF-UHFFFAOYSA-N	398.290	4.733	0	1	GJAF	
Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc4c(c3[nH]2)CCCC4)cc1	587244403	HDLSZTLYJVWKJL-UHFFFAOYSA-N	386.455	4.581	0	1	GJAF	
C[C@]1(c2n[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587346358	MFALAPUEKPYPQT-OFNKIYASSA-N	388.398	4.682	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(Cl)c(Br)c1)O2	587376543	JFTUPTFCEICNGH-KRWDZBQOSA-N	380.669	4.874	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccs1)([C@@H]1O[C@H]1c1ccccc1)O2	587414708	VBVGVTPCBZTTOU-NNWRFLSQSA-N	377.465	4.640	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(O)cc1)(c1ccccc1O)CC2=O	587489739	OTDYZWKDSSWVDX-DEOSSOPVSA-N	390.435	4.665	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cccc3ccc(C(C)=O)nc13)CC2=O	587493072	ZIBXNMWKGYDPKO-XMMPIXPASA-N	389.451	4.976	0	1	GJAF	
CC[C@]1(Cc2ccc(OC)c(OC)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587526968	TXQBMRCGPICNOU-DEOSSOPVSA-N	380.484	4.939	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3[nH]nc(Cl)c3c2)N1	587708542	YTDIJKNEWQSWMU-ZKANADHPSA-N	394.675	4.742	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(F)c(F)cc(F)c2F)N1	587717609	GIVSCCUFRBIZOD-MUCOVADDSA-N	392.165	4.768	0	1	GJAF	
CCOc1ccc(C)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587799712	CBLKPQPNBJCQMD-CWTRNNRKSA-N	378.285	4.919	0	1	GJAF	
Cc1ccc(C(=O)C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587810877	DKRGSPPMBVKSAD-ZUOKHONESA-N	390.296	4.919	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587811094	VBZXDIRMXLFRTK-MPBGBICISA-N	390.296	4.711	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)Cc2ccccc2)N1	587814633	VBFRMCFMKZKVEK-ZUOKHONESA-N	390.296	4.540	0	1	GJAF	
O=C(c1ccc(N2CCCC2)cc1Cl)n1nc2cc1Oc1ccc(F)cc1-2	587873937	MOCOWDCRNDWBSJ-UHFFFAOYSA-N	383.810	4.737	0	1	GJAF	
O=C(NCCc1nc(-c2ccc(C(F)(F)F)cc2)cs1)c1ccccc1	653847664	TZJHNYPXUVEKJX-UHFFFAOYSA-N	376.403	4.801	0	1	GJAF	
Cc1cc2c(cc1O)[C@@](CC(C)(C)C)(c1cccc(C)c1C)N[C@H](C(=O)O)C2	963556514	XJRPLTGRIJTCNM-GBXCKJPGSA-N	381.516	4.596	0	1	GJAF	
C[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(N(C)C)nc4)cc3c21	1857585440	JKSZCBOOXWRBGL-INIZCTEOSA-N	394.482	4.717	0	1	GJAF	
Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(NC(=N)N(C)C)n1	1857651495	YOGAPRSDEHGSBU-UHFFFAOYSA-N	394.548	4.781	0	1	GJAF	
COc1ccccc1Cc1c(-c2ccco2)nc2ccc(Br)cn12	72135981	JDVOKYDPAYGYHH-UHFFFAOYSA-N	383.245	4.956	0	3	GJAF	
CC(C)(C)c1cc(-c2nc3ccc(C4=NCCN4)cc3[nH]2)c(O)c(C(C)(C)C)c1	2007571	VMVHIMPVDDZYFD-UHFFFAOYSA-N	390.531	4.880	0	1	GJAF	
FC(F)(F)c1cc(CN2CCC3(CCNCC3)CC2)cc(C(F)(F)F)c1	3956357	UDEFSQPPKAVWNA-UHFFFAOYSA-N	380.376	4.690	0	1	GJAF	
COc1cc(C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C\[C@@H](O)[C@@H]2C(C)C)ccc1O	15254218	OLJDCWYDXLXFJK-QNVKQDDRSA-N	388.504	4.636	0	1	GJAF	
CN1CCCC[C@H]1COc1c(-c2ccccc2)c(=O)[nH]c2cc(Cl)ccc12	26577183	BDRVCSCUCFENQI-KRWDZBQOSA-N	382.891	4.712	0	1	GJAF	
CCOC1(OCC)[C@H]2c3c(OC(C)C)cccc3[C@H]([n+]3ccccc32)C1(C)C	27517982	YUVDIEMXTGCDFH-YADHBBJMSA-N	382.524	4.605	0	1	GJAF	
COc1ccccc1NC(=S)N[C@H]1CC(C)(C)Oc2ccc(Cl)cc21	40877317	SGDGVSHWVMPOAA-HNNXBMFYSA-N	376.909	4.937	0	1	GJAF	
Cc1ccc(C)c(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c1	64540859	DRDXZCGSMVSSLQ-UHFFFAOYSA-N	385.935	4.903	0	1	GJAF	
CCOC(=O)[C@@H](c1ccc(C)cc1)C(c1ccc(O)cc1)c1ccc(O)cc1	96931872	QCTXOWAQCQGYIL-QHCPKHFHSA-N	376.452	4.885	0	1	GJAF	
COc1ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)cc1O[C@@H]1C[C@@H]2CC[C@@H]1C2	100808832	RJSXJUGBWBWHSB-VLXJIEOASA-N	378.428	4.504	0	1	GJAF	
COc1ccc([C@@H](Cc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1	169317893	KQCHAOJJNCGEEG-RUZDIDTESA-N	378.560	4.929	0	1	GJAF	
C[C@H]1CC[C@@H](C)N1c1cccc(Nc2cc(-c3ccccc3)nn3ccnc23)n1	207361897	KXOZLOANYHMLGX-CALCHBBNSA-N	384.487	4.912	0	1	GJAF	
COc1cc2c(cc1OC)CN(CCc1ccccc1-c1cccc(O)c1)CC2	299833388	KTXGMPCLOCJNQG-UHFFFAOYSA-N	389.495	4.677	0	1	GJAF	
NC[C@H](Cc1ccc(Cl)cc1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1	587070462	OVIMWECZDYPICZ-SFHVURJKSA-N	389.886	4.732	0	1	GJAF	
Fc1c(F)c(F)c(/C=C/c2nc3ccc(Br)nc3[nH]2)c(F)c1F	587132102	JXASSUJPZGOQTN-DAFODLJHSA-N	390.109	4.586	0	1	GJAF	
Brc1cccc2nc(-c3cccnc3NCc3ccccc3)[nH]c12	587230371	UAEWZGUOBJOGGB-UHFFFAOYSA-N	379.261	5.000	0	1	GJAF	
Cc1cc(C)c2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)nc2c1	587238092	ASSNTBCFNWBAOI-FMKFIRIRSA-N	399.535	4.735	0	1	GJAF	
CC(C)(Br)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587321042	HWGDYTYLKUSUGB-QFBILLFUSA-N	393.252	4.822	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCOc3ccc(F)cc32)[C@@H]1c1ccc(F)cc1	587337183	RDYSRSFZQFILOE-FYYLOGMGSA-N	394.373	4.707	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccc(Br)cc1)(C(C)C)[C@@H](C2)C3=O	587416820	GDAXFMZQJODPNU-JXFKEZNVSA-N	387.273	4.757	0	1	GJAF	
O=C1C[C@@](c2ccc(Cl)cc2)(c2ncc[nH]2)Oc2c1ccc1c2CCCC1	587502332	QSTYBUBNEHSQLN-JOCHJYFZSA-N	378.859	4.851	0	1	GJAF	
CC(=O)Nc1ccc2nc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc2c1	587511115	JCGFEBPENMHBIT-HSZRJFAPSA-N	386.451	4.779	0	1	GJAF	
CCOC(=O)C[C@@]1(c2ccc(C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587520887	BOHGOKBTPULFMY-XMMPIXPASA-N	378.468	4.688	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12Cc1cccc(Cl)c1C2	587552246	PCEIFNRFMOPYNE-KNQAVFIVSA-N	378.811	4.545	0	1	GJAF	
Cc1ncc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1-c1ccccc1	587579311	UODMSBJMMPWLGZ-QPPBQGQZSA-N	398.418	4.589	0	1	GJAF	
Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnn1C(C)(C)C	587580821	JJJUXOQZHMBIBB-CVDCTZTESA-N	392.455	4.529	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OCC2CC2)c1	587589839	AUBIHBZFIQRCEY-XUZZJYLKSA-N	388.419	4.884	0	1	GJAF	
O=C(Cc1ccc(Cl)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587656550	GBTJQRDKAZKUGH-UHFFFAOYSA-N	392.817	4.739	0	1	GJAF	
Cc1nc2cccc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2o1	587780145	YVUJERSNHORJFW-DGIBIBHMSA-N	389.268	4.836	0	1	GJAF	
CC(=O)C[C@@]1(Cc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587812214	JCJPZEQKAJRJRM-XCLFUZPHSA-N	390.296	4.540	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](Cc1cccc(OC(F)(F)F)c1)N(C)[C@@H](C)C2	962622808	CHKAWAPFTMUZPL-UGSOOPFHSA-N	395.421	4.763	0	1	GJAF	
CC(=O)c1ccccc1[C@]1(C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962625242	BGUDGXGOQMFLSI-HOFKKMOUSA-N	396.534	4.900	0	1	GJAF	
COc1cccc(Br)c1[C@@H]1c2c(F)cccc2C[C@@H]2CCCN21	963101822	FICMOOZIDRCTFX-DJJJIMSYSA-N	376.269	4.707	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1cc(C(F)(F)F)ccc1F	963630195	CESDTIUKVSHYOG-WYRIXSBYSA-N	383.385	4.659	0	1	GJAF	
COc1ccccc1CSc1nc2ccccc2c(=O)n1Cc1cccs1	1857602054	MDLMGGMPEXUYSF-UHFFFAOYSA-N	394.521	4.807	0	1	GJAF	
CC[C@@H](CO)Oc1cc(NCc2ccc(C)c(C)c2)c2ncn(C(C)C)c2c1	61948985	TVNJWVUQOZARSP-IBGZPJMESA-N	381.520	4.996	0	3	GJAF	
CCN(CC)C(=O)CC[C@@H]1CC[C@]2(CCCN(Cc3ccc(Cl)cc3)C2)O1	96018801	QHHPRIGLOGICMH-IRLDBZIGSA-N	392.971	4.502	0	3	GJAF	
C[C@H](NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1)c1ccc(F)cc1	767076	BZJQYSNNXDYCLC-YTJPUZGESA-N	388.442	4.795	0	1	GJAF	
C/C=C(/C)C(=O)OCc1c2c(c(OC(=O)CC)c3occ(C)c13)C=C[C@H](O)[C@@H]2C	13300589	IBWALLJACIGVDI-WYMSAJDYSA-N	398.455	4.557	0	1	GJAF	
CCN(CC)C(=O)c1ccc([C@@H](c2cccc(OC)c2)C2CCN(C)CC2)cc1	13803493	CMZVWNIIXRNALX-XMMPIXPASA-N	394.559	4.651	0	1	GJAF	
COc1ccc2c(ccn2CCCCCCCCOC(=O)c2ccc[n+](C)c2)c1	27072917	NZJHEZNBIOVJLZ-UHFFFAOYSA-N	395.523	4.672	0	1	GJAF	
O=C1C[C@@H](CCN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ccccc21	28464859	YZIKZMRCTOETOE-INIZCTEOSA-N	392.474	4.982	0	1	GJAF	
Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O	28951917	LFIBJUGNWDZWLQ-SFHVURJKSA-N	377.440	4.776	0	1	GJAF	
CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccc3ccccc3c1)CS2	29392375	NENQFNJFWNKHQR-UHFFFAOYSA-N	378.457	4.612	0	1	GJAF	
COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2Oc2ccccc2)c1	38268097	NSOMTOOLHNHIJA-UHFFFAOYSA-N	395.430	4.999	0	1	GJAF	
Cc1nc(-c2cnc(NC[C@@H]3CCCO3)nc2-c2ccc(F)cc2)sc1C	82164438	INUPHFKAUQQWIK-INIZCTEOSA-N	384.480	4.614	0	1	GJAF	
COc1ncccc1CN(C(=O)CF)c1cc(F)ccc1Oc1ccccc1	84688441	UOIKSSALNANDCC-UHFFFAOYSA-N	384.382	4.524	0	1	GJAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(C)(C)C)cc2)n1	142055515	RQKSCSMBOOFHGQ-MAUKXSAKSA-N	382.508	4.928	0	1	GJAF	
Brc1cccc(Nc2ncccc2OCCCc2ccncc2)c1	169327082	QDMHJWYVHSILTK-UHFFFAOYSA-N	384.277	4.994	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2cccc(F)c2)cc1	169362318	KKOXQJPACFVBPZ-IFRAMNNQSA-N	377.459	4.532	0	1	GJAF	
FC1(F)Oc2cc3nc(-c4cc(Br)ccc4Cl)[nH]c3cc2O1	586980334	PJYKXJJBRIYGAS-UHFFFAOYSA-N	387.567	4.967	0	1	GJAF	
FC(F)(F)Oc1cc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2cc1Br	587092870	HNHIVIPZTVUAIH-WHFBIAKZSA-N	389.093	4.890	0	1	GJAF	
Cc1c(Br)cc2nc(-c3cnc4c(F)cccc4c3N)[nH]c2c1C	587176847	VLIJEYANGQPYCI-UHFFFAOYSA-N	385.240	4.879	0	1	GJAF	
Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)c1	587195942	PJSVOIGHELSREM-UHFFFAOYSA-N	399.422	4.747	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3cccc(Br)c3n1)O2	587369991	AHRZLAPIDIKUMN-KRWDZBQOSA-N	383.245	4.594	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1cccc(OC(F)(F)F)c1)(C1CC1)[C@@H](C2)C3=O	587421939	MQFDZYIVKABQBK-OXJNMPFZSA-N	390.357	4.647	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CCc1ccc(OC(C)=O)cc1)CC2=O	587485177	ZZQZASTYLVGGNU-HSZRJFAPSA-N	382.456	4.627	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c[nH]nc1-c1ccc(OCC)cc1)CC2=O	587486600	RUSBZLGJLLQLSH-OAQYLSRUSA-N	392.455	4.840	0	1	GJAF	
O=Cc1c(F)c(F)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1F	587501216	AQMCIVXZEGXLJX-CQSZACIVSA-N	378.321	4.641	0	1	GJAF	
CC(C)NC(=O)Nc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587510388	GOUOLGSTYMVOKM-DEOSSOPVSA-N	392.499	4.976	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccn1Cc1ccco1	587575243	DZOHJZBNAOVJOA-NFBKMPQASA-N	387.391	4.538	0	1	GJAF	
CCCC[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587587695	PEZLGGLXEPNVKT-NFBKMPQASA-N	375.424	4.835	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CCCOc1ccccc1	587597218	QDPPPCFCQUNGQH-FPOVZHCZSA-N	376.408	4.582	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(N)cc2)(C2CCC2)N1	587742627	AZEUPHSHQGJUKG-FKIZINRSSA-N	389.312	4.748	0	1	GJAF	
COc1ccc2c(c1)C[C@@]1(CC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587808419	NUGBIPABDDKXOW-MPBGBICISA-N	390.296	4.515	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(C)(C)Oc3ccccc32)N1	587835060	UKTCBCNZCWJKRW-MPBGBICISA-N	390.296	4.927	0	1	GJAF	
C[C@H]1C(=O)CC[C@H]1Cc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	587960744	BBULIMFRXUMCCQ-SFYZADRCSA-N	375.188	4.502	0	1	GJAF	
CN(C)C[C@H]1CCc2cc(-c3ccccc3F)ccc2[C@]1(O)c1cccc(O)c1	653819667	OLQQTKIYHCRMPQ-NLFFAJNJSA-N	391.486	4.558	0	1	GJAF	
COc1ccc(Cl)c2ccc([C@H]3NCC(C)(C)c4ccc5c(c43)OCO5)nc12	963392425	ZVLIFLQGTMCERK-HXUWFJFHSA-N	396.874	4.596	0	1	GJAF	
COc1ccc(-c2ccc(OC)c([C@@H](CC(=O)O)c3ncc(C)s3)c2)cc1	1772584189	WLJSFOMDOVNHMF-GOSISDBHSA-N	383.469	4.742	0	1	GJAF	
C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccc(Cl)cn1	1772598606	QCZRLTWGLGOQCR-SECBINFHSA-N	381.215	4.687	0	1	GJAF	
CC(C)OCCCNC(=O)c1cc(-c2ccccc2)c(N2CCCCC2)s1	6913734	CYBCSAPBIQMTTL-UHFFFAOYSA-N	386.561	4.950	0	1	GJAF	
CCCC[C@H]1CN2[C@@H](CC[C@@H](C)[C@@H]2c2ccc(Br)cc2)C(=O)O1	13782963	DGYXEKWZWITCNQ-XFKAJCMBSA-N	380.326	4.706	0	1	GJAF	
CCN(CC)CCSc1ccc(Nc2nccc(-c3ccncc3)n2)cc1	26649578	MLGURHVERQJPAU-UHFFFAOYSA-N	379.533	4.716	0	1	GJAF	
C[C@@H]1CC[C@@H]2[C@@H](CCCCc3ccccc3)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4	40475024	MPBSXQIDQGNTFQ-UPUQQHTKSA-N	384.516	4.856	0	1	GJAF	
CC(=O)c1ccc2c(ccn2CCCCN2CCN(C3CCCCC3)CC2)c1	72116940	VKNQVKGJLRHBSN-UHFFFAOYSA-N	381.564	4.574	0	1	GJAF	
CC(C)CNc1ncnc2c1nc(C1CCCCC1)n2CCc1ccccn1	82177988	QKEULTVFTZFPSM-UHFFFAOYSA-N	378.524	4.580	0	1	GJAF	
CC[C@@H](C)Cn1c(-c2ccoc2)nc2c(NCCc3cccc(F)c3)ncnc21	82179560	FUMCMVOBQWJXLU-OAHLLOKOSA-N	393.466	4.926	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1ccccc1)n2CCc1ccccn1	82186128	HMMODCQNBUCZLX-UHFFFAOYSA-N	386.503	4.733	0	1	GJAF	
CCCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1cccc(OC)c1	100703359	HAIBXFRGDMOKNN-INIZCTEOSA-N	397.500	4.907	0	1	GJAF	
Cc1cn(-c2cc3c(c(C(C)(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2	169308163	FLANSLWVOMGKFX-UHFFFAOYSA-N	378.516	4.524	0	1	GJAF	
O=c1[nH][nH]c(-c2cccc(Br)c2)c1Cc1c(O)ccc2ccccc12	169311759	VEEYLFLIEZGENP-UHFFFAOYSA-N	395.256	4.582	0	1	GJAF	
O=C(O)C[C@H](CC(=O)Nc1ccc(Oc2ccc(O)cc2)cc1)c1ccccc1	473155258	QWXTYMIVMLLIJP-KRWDZBQOSA-N	391.423	4.772	0	1	GJAF	
COC(=O)c1cc2nc([C@@H]3CCCC(=O)CC3)[nH]c2c(F)c1Nc1ccccc1	586883995	JFCHGRCWMVDDSK-CYBMUJFWSA-N	395.434	4.849	0	1	GJAF	
CCCn1cnc2cc(-c3nc4ccnc(Cl)c4[nH]3)cc(Br)c21	587004626	WIWCDIRKKYWYER-UHFFFAOYSA-N	390.672	4.801	0	1	GJAF	
Cc1cncc2nc(-c3cccc(N=c4[nH]c(-c5ccccn5)cs4)c3)[nH]c12	587021456	NSMYBOXIUZKTEW-UHFFFAOYSA-N	384.468	4.617	0	1	GJAF	
Clc1cnc(Cl)c2[nH]c(-c3ccccc3OCc3cscn3)nc12	587029093	HKLHUBVNQRDMPV-UHFFFAOYSA-N	377.256	4.967	0	1	GJAF	
Nc1ccnc2[nH]c(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)nc12	587070457	JCMQORVHXFRKLF-RMKNXTFCSA-N	376.847	4.943	0	1	GJAF	
Nc1c(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cnc2c(F)cccc12	587176309	KKFSWVNJKRXDSS-UHFFFAOYSA-N	382.398	4.730	0	1	GJAF	
Cc1cccc2c1NCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587343380	BRVDGMDBGPVEBO-QPPBQGQZSA-N	389.426	4.910	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn(-c3ccc(F)cc3)c1Cl)O2	587385878	WACFRTIGIMOCNY-KRWDZBQOSA-N	385.826	4.570	0	1	GJAF	
Cc1ccc(C(=O)Oc2cccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)cc1	587402729	HEGPZGRLGZLRJY-JOCHJYFZSA-N	387.435	4.811	0	1	GJAF	
Cc1ccc([C@@]2(CC(C)(C)CC(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cc1	587406293	FXBKRFKBHZTTHW-QHCPKHFHSA-N	381.472	4.637	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(Br)c(Cl)c1)[C@@H](C2)C3=O	587410970	APUAIIBECWKRDV-KPZWWZAWSA-N	393.664	4.774	0	1	GJAF	
CCCOc1cc(Cl)c([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC	587420671	IILTUNVQSHBYIR-SPLOXXLWSA-N	388.847	4.635	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc3c(cc1OCC)C[C@@H](C)O3)CC2=O	587482249	DJQMLLKYADTNLN-DMZKTXOQSA-N	382.456	4.773	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCF)cc2)N1	587720311	SJJWDCVARDGJCL-BBATYDOGSA-N	382.248	4.560	0	1	GJAF	
CCOc1cc(F)ccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587727845	PNEHDRUJBCMVNN-MLCYQJTMSA-N	382.248	4.750	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587758614	QZEMEKMRFSSHDT-WLRWDXFRSA-N	394.332	4.780	0	1	GJAF	
CC(=O)c1ccccc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587815414	MLJXADLGVJXJPN-WLRWDXFRSA-N	376.269	4.589	0	1	GJAF	
CC(C)CCOc1cc2nc(C[C@H](C)CCC(=O)O)[nH]c2cc1Br	587960518	JUFRMWPTPPAYDQ-GFCCVEGCSA-N	397.313	4.794	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1cccc(OC)c1	618005072	NXZPLRRUIMXIEN-HNNXBMFYSA-N	383.473	4.517	0	1	GJAF	
Cc1cc(-c2nc(-c3ccc(F)c(Cl)c3)n3c2CCO[C@H](C)C3)cc(C)n1	1772582680	NWVVHEJDDXZFDG-CQSZACIVSA-N	385.870	4.983	0	1	GJAF	
O=C(O)[C@H](Cc1c[nH]c2ccccc12)N[C@H](c1cccc(Cl)c1)C(F)(F)F	1857541377	MVLVKGUIKWTPRD-DLBZAZTESA-N	396.796	4.710	0	1	GJAF	
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1c(F)cccc1F	1857598063	VJPIIZOPNVNZCV-UHFFFAOYSA-N	393.861	4.565	0	1	GJAF	
CC/C=C/C(=O)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1OC	1857635164	OTXIQSGKUFGZIL-NYYWCZLTSA-N	388.471	4.627	0	1	GJAF	
Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3cccs3)cc2c1	8772957	GSRYQCFTGNFRHF-UHFFFAOYSA-N	392.480	4.642	0	3	GJAF	
CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCCOC	4214028	FBBZXOBUHROPFR-FCHUYYIVSA-N	388.552	4.977	0	1	GJAF	
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](CC)[C@H](C)[C@H]3O	6381594	XOWABSPOTMPCPU-IOHHAYIISA-N	384.472	4.770	0	1	GJAF	
CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(C)(C)C)cc2)c1)C(=O)O	29127288	GWWQYBGCLPWWAR-QGZVFWFLSA-N	397.515	4.576	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	38967222	CXCHAQSCCCXEAH-QKONGSNMSA-N	394.559	4.763	0	1	GJAF	
O=C1C(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2c(Cl)ccc(Cl)c21	40430536	DYPHMZRABAVWLZ-UHFFFAOYSA-N	390.144	4.622	0	1	GJAF	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCc4c[nH]c5ccccc45)[C@H]3C=C12	82051846	FSEYAUDZMFDGST-JFJIMXRZSA-N	392.543	4.614	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)NCC2CCCCC2)c(-c2ccccc2F)n1	82150600	RHXSSPNTVRPOPB-UHFFFAOYSA-N	398.526	4.685	0	1	GJAF	
CCOP(=O)(OCC)[C@H](NC(=O)c1ccccc1F)c1ccccc1F	103203745	LRVOBXLROXGORT-SFHVURJKSA-N	383.331	4.660	0	1	GJAF	
CNC(=O)Oc1ccc(OCCCCOc2ccc(C(F)(F)F)cc2)cc1	103214448	ORLQDZAZDVKJFM-UHFFFAOYSA-N	383.366	4.662	0	1	GJAF	
COc1ccc([C@H]2C3=C(O)CCCC3=Nc3nc(-c4ccccc4C)nn32)cc1	103541753	GKCBDPNMQVLTFJ-NRFANRHFSA-N	386.455	4.934	0	1	GJAF	
COc1cccc(OC)c1[C@H]1C[C@H](C)C(=O)N1Cc1ccc(OC(C)C)cc1	166802350	ZCBXXKYMDHNWFI-QFBILLFUSA-N	383.488	4.601	0	1	GJAF	
CCCCC(=O)Oc1ccc2c(c1)[C@@]1(c3ccccc3)CCN(C)[C@@H](C2)[C@H]1C	169346408	WEZCVNCWYODNAT-DPQOWFAMSA-N	377.528	4.965	0	1	GJAF	
O=N[C@@H]1CCc2cc(-c3cn([C@@H]4CCC[C@H](O)C4)nc3-c3ccncc3)ccc21	169686104	PYDZXHXSHZEHQG-XQBPLPMBSA-N	388.471	4.842	0	1	GJAF	
O=C(Nc1ccc2oc(C3CCCCC3)c(CO)c(=O)c2c1)c1ccccc1	299866579	PBGRLCUYCNXAKA-UHFFFAOYSA-N	377.440	4.585	0	1	GJAF	
O=C(O)c1cccc(OCc2ccc(Cl)cc2)c1N1Cc2ccccc2C1=O	584905358	CZTVXWXZRFSBPJ-UHFFFAOYSA-N	393.826	4.778	0	1	GJAF	in-vitro
CC[C@@H]1OCCC[C@H]1c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	586914111	UKUPGKOCGKOKOL-PELKAZGASA-N	393.203	4.897	0	1	GJAF	
Clc1ncc(Br)c2nc([C@@H]3SCCc4sccc43)[nH]c12	587036462	BWCQSCARDRJOGP-LLVKDONJSA-N	386.727	4.814	0	1	GJAF	
CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2ccc(Oc3ccccc3)cc2[nH]1	587041214	DWGFYSTYPGFCTL-GOSISDBHSA-N	381.501	4.975	0	1	GJAF	
Fc1cc(F)c(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1Br	587137764	KFQZNZGUQIYXFD-UHFFFAOYSA-N	393.166	4.595	0	1	GJAF	
Nc1ccccc1-c1ccc(-c2nc3c(O)c(Br)ccc3[nH]2)cc1	587251064	XSFSBYYRHVKQRC-UHFFFAOYSA-N	380.245	4.947	0	1	GJAF	
CC(C)C[C@H](CN(C)C)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332341	DKVDNPXLDWVXPR-OUPRXKBMSA-N	399.506	4.873	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OC(F)F)c(Br)c1)O2	587381680	HVQSXUCBRCZENK-OAHLLOKOSA-N	398.203	4.648	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccccc1OCc1ccccc1F)[C@@H](C2)C3=O	587425695	GRBAAXWUMAYXAC-MHECFPHRSA-N	390.410	4.902	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)Cc2cccc(Br)c2C1	587458945	MFFIZNMUZFKQAW-FQEVSTJZSA-N	387.273	4.610	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnn(-c3ccc(C)c(C)c3)c1)CC2=O	587475052	KRBJKFQNNTZDEA-JOCHJYFZSA-N	376.456	4.854	0	1	GJAF	
O=C1C[C@@H](c2cnn(-c3cccc(Cl)c3)n2)Oc2c1ccc1c2CCCC1	587500097	LSBJEGPIHLULJA-FQEVSTJZSA-N	379.847	4.506	0	1	GJAF	
CCOC(=O)Cc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587525068	PKYLKMJLKDXMRZ-XMMPIXPASA-N	378.468	4.552	0	1	GJAF	
Cc1ccc([C@@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C	587529505	OMMOYZRXPRILQX-XMMPIXPASA-N	378.468	4.908	0	1	GJAF	
C[C@@]1(c2cccc3cnccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589942	YXMSQDSPXDESCT-QPPBQGQZSA-N	383.403	4.817	0	1	GJAF	
O=C1CCC(=O)N1c1c(-c2ccccc2Cl)[nH]c2cc(Cl)c(F)cc12	587628204	JDHHLTBWFLDOPW-UHFFFAOYSA-N	377.202	4.934	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)cccc2N(C)C)N1	587692343	KGBAXMRVPLPUGY-YPMLDQLKSA-N	397.719	4.931	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3nc(Cl)ccc32)N1	587708490	YBQXTCZQJTZXEX-MLCYQJTMSA-N	395.703	4.751	0	1	GJAF	
C[C@@H]1CCc2nc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)sc2C1	587855414	GBPJLWRPFOKGBA-VHCOLVSPSA-N	395.341	4.793	0	1	GJAF	
CCC[C@H](C)[C@]1(c2ncco2)NC2(CC2)Cc2ccc(Br)cc21	961612214	FIKUPUXIDHLZSG-DJJJIMSYSA-N	375.310	4.795	0	1	GJAF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@H]2C[C@H]1CCCCC12OCCO2	962694456	DLPKLCUYRNAHJB-CBGDNZLLSA-N	391.552	4.554	0	1	GJAF	
CC[C@@]1(c2ccc(OC)c(F)c2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962703923	NWIUINRIMOUZMT-OPAMFIHVSA-N	389.511	4.991	0	1	GJAF	
Cc1ccc(F)c([C@]2(C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1Cl	962712780	OHUFKKRDFPXNJA-KBXCAEBGSA-N	385.788	4.697	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@H](C1(Br)CCCCC1)NCC3	963058503	PKJQTMFNMCPHDO-GOSISDBHSA-N	375.310	4.528	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1cc(C(F)(F)F)ccc1F	963630193	CESDTIUKVSHYOG-WLRWDXFRSA-N	383.385	4.659	0	1	GJAF	
O=C(NCC(F)(F)F)c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1	1772599692	ZFJHBKLWSOBPPW-UHFFFAOYSA-N	397.303	4.652	0	1	GJAF	
O=C1[C@@H]2C=CC=C[C@@H]2[C@@H](c2cc(F)cc(Cl)c2)N1c1ccc2nc[nH]c2c1	1772623186	XBRHGRZGNNUVTI-SQGPQFPESA-N	379.822	4.802	0	1	GJAF	
Fc1ccc(-c2n[nH]c3ccc(-c4nc(OCc5ccccc5)n[nH]4)cc23)cc1	1772653200	MKDPIYZWKLRWMZ-UHFFFAOYSA-N	385.402	4.733	0	1	GJAF	
COc1cccc(N(C)C(=O)[C@@H](C2CC2)[C@@H](O)c2ccc3ccccc3c2)c1	203466866	NJNDWHNLRGOCAR-GOTSBHOMSA-N	375.468	4.571	0	3	GJAF	
CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccccc1	774606	KLJKSMGRRIRJHG-KBXCAEBGSA-N	398.890	4.799	0	1	GJAF	
CCCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CS2	3638609	XXKLQSQJIQZCER-UHFFFAOYSA-N	388.920	4.509	0	1	GJAF	
O=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C1CCCC1	13641472	CRHANWDVZFVLRM-UHFFFAOYSA-N	389.503	4.641	0	1	GJAF	
CC(C)(CCCOc1ccc(SCCCC(C)(C)C(=O)O)cc1)C(=O)O	25977248	LJECPQKVJLSBTK-UHFFFAOYSA-N	382.522	4.940	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3	33820828	BCIMSGFSMGEVGY-YLDMDQPTSA-N	388.548	4.750	0	1	GJAF	
Cc1ccc2c(c1C)CN(C(=O)N(C)C)C[C@H]2c1cccc(C(F)(F)F)c1	40556707	RJUJNSAEJUXDQW-IBGZPJMESA-N	376.422	4.951	0	1	GJAF	
Cn1cncc1C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1	45201168	ZFBTVNPLMKCFJO-UHFFFAOYSA-N	399.479	4.944	0	1	GJAF	
Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(=O)O)c3)cc12	49110261	UJUQRSNKPCVYNK-UHFFFAOYSA-N	375.453	4.538	0	1	GJAF	
CC(C)c1csc(-c2nnc3n2N=C(c2ccc(Cl)cc2)CS3)n1	64453520	IXFZUWVLOGLTLS-UHFFFAOYSA-N	375.910	4.537	0	1	GJAF	
CC(C)=CCN1C(=O)[C@@]2(OCCC=C[C@H]2C)c2c(Br)cccc21	66136344	GVCCEGZEHHOPNX-KUHUBIRLSA-N	376.294	4.570	0	1	GJAF	
Cn1/c(=N/c2ccccc2)[nH]c2cnc(Nc3cccc(C(F)(F)F)c3)cc21	82081988	AJBADPDTCMESPU-UHFFFAOYSA-N	383.377	4.896	0	1	GJAF	
Fc1cc(Br)ccc1Nc1ncnc2c1sc1ncccc12	95573620	FXDMBCMWUZIXKM-UHFFFAOYSA-N	375.226	4.885	0	1	GJAF	
FC(F)(F)c1cc(Cl)nc(COCC2(c3ccccc3)CCNCC2)c1	95591363	YHYTXVOKAVQKLR-UHFFFAOYSA-N	384.829	4.592	0	1	GJAF	
Cc1cc2c(Br)ccc(-c3nc4cc5nc(O)[nH]c5cc4[nH]3)c2o1	587004259	QJGDKVZSKKVAEM-UHFFFAOYSA-N	383.205	4.629	0	1	GJAF	
COc1cc2nc(Cc3csc(NC(=O)OC(C)(C)C)n3)[nH]c2cc1Cl	587019638	RXDBVIPXKKVJSZ-UHFFFAOYSA-N	394.884	4.619	0	1	GJAF	
Cc1cc(F)c2[nH]c(-c3cc(I)ccc3Cl)nc2c1	587182614	KRDNTSSKOZOGDG-UHFFFAOYSA-N	386.595	4.935	0	1	GJAF	
CC(C)(C)CC[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356217	ZORCANPHBYPEGU-XMSQKQJNSA-N	386.419	4.540	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(N4CCCCCC4)cc1)[C@@H](C2)C3=O	587445028	TZUNHUHXJFNLSH-RDPSFJRHSA-N	377.484	4.738	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(O)cccc1Br)CC2=O	587455963	IAUQUDHIFYBGCL-MRXNPFEDSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCSc3c(F)ccc(F)c31)CC2=O	587471701	MJMLCDQLKOKUJC-FQEVSTJZSA-N	376.424	4.979	0	1	GJAF	
CC(C)(C)OC(=O)NC1CC2(C1)CC1(CC(=O)c3ccc4c(c3O1)CCCC4)C2	587512597	ZLHUASFROKNHEI-UHFFFAOYSA-N	397.515	4.737	0	1	GJAF	
Cc1ccc(Cn2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc2=O)cc1	587518578	LMPLZPKEYUJVPC-DEOSSOPVSA-N	399.490	4.790	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)C[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587518737	OLZHIBPYHGTPFM-LSRZYVKLSA-N	397.515	4.546	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)ncc1Cl	587551409	FABRGHOVIARUKS-APWZRJJASA-N	388.206	4.797	0	1	GJAF	
CCCOc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592577	ALPYIAGKYIMCLV-OFNKIYASSA-N	376.408	4.884	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](N=O)[C@H]1CC[C@]2(C)C1(C)C	587741742	OTRWREJVJNVEKF-ZLMCBENZSA-N	395.316	4.909	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn(C3CCCCC3)c2)N1	587762689	ZKCLKQXIMFLCAN-BUXKBTBVSA-N	392.316	4.914	0	1	GJAF	
CC(C)n1nc(C2CC2)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587764443	PZDITHRKHXKZKG-WLRWDXFRSA-N	392.316	4.867	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cccnc2)(C2CCC2)N1	587772692	GBUFGXDSGGFUIA-HXPMCKFVSA-N	375.285	4.561	0	1	GJAF	
CCOc1ccccc1-c1cccc(-c2nc3nc(Br)c[nH]c-3n2)c1	587779674	CJBFKPQCDBDEHY-UHFFFAOYSA-N	395.260	4.800	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3cncnc3)c2)N1	587779992	XECRWPZQGODZHJ-ODXCJYRJSA-N	398.279	4.669	0	1	GJAF	
CCOc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OC	587803124	WNENCYGGKSNTKV-ZMZPIMSZSA-N	394.284	4.619	0	1	GJAF	
COc1ccccc1C[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587806338	IACXHTZEJCSZGT-CWTRNNRKSA-N	378.285	4.589	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(/C=C/c2ccccc2O)N1	587831415	HHKKCRBXIJWSDK-AHSSQOHYSA-N	376.269	4.757	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc3c(s2)CCCC3)N1	587858591	RUBBFCVMVNASCI-XXFAHNHDSA-N	381.314	4.547	0	1	GJAF	
O=c1onc2n1-c1ccccc1S[C@]2(OCC1CCCCC1)c1ccccc1	653888027	MLBBYHYNDPKELT-JOCHJYFZSA-N	394.496	4.729	0	1	GJAF	
Brc1ccc2c(c1)[C@@H](c1cccnc1-c1ccco1)NC1(CC1)C2	961327776	VCNFDCYLRBEJSS-GOSISDBHSA-N	381.273	4.872	0	1	GJAF	
COc1ccc2c(c1)[C@](Cn1nc(C)cc1C)(c1ccccc1)N(C(C)C)CC2	962088772	GRFOYIHTBPRKAJ-VWLOTQADSA-N	389.543	4.719	0	1	GJAF	
CC[C@@]1(c2ccc(OC(C)=O)cc2)c2cccc(F)c2CCN1[C@H]1CCSC1	962712248	QTIRTTNZLXWFAW-FDDCHVKYSA-N	399.531	4.768	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@H](CCOc3ccc(Cl)c(Cl)c3)c3cccc1c32	963017137	BLXMDUQDBUBIEP-YVEFUNNKSA-N	391.298	4.557	0	1	GJAF	
Cc1ccnc2c1CCN[C@]2(CCCCCC(=O)O)c1ccc(C(C)C)cc1	963070940	IAMAPWSTZFWCGI-XMMPIXPASA-N	380.532	4.938	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@H](c1ccc(F)c(OC(F)(F)F)c1)NCC3	963072361	YWVFUIJIRVVHAN-GOSISDBHSA-N	392.352	4.516	0	1	GJAF	
Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C3(O)CCC3)nc2)c1	1772651440	OGMUFDWHRNRUMA-UHFFFAOYSA-N	382.414	4.900	0	1	GJAF	
CC(=O)N1N=C(c2ccncc2)C[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12	1857629595	KKYFNMNJTGCMDZ-JOCHJYFZSA-N	380.451	4.928	0	1	GJAF	
CO[C@](C)(C=CCC(C)=CCCc1ccoc1)CC[C@H](O)[C@]1(C)CCC(=O)O1	2356379650	CWTSAFSRSIUJBV-WWNPGLIZSA-N	390.520	4.747	0	1	GJAF	
CCOc1cccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)NCC(C)C)c1	774482	VOHYGLJXEWURGW-UHFFFAOYSA-N	394.471	4.802	0	1	GJAF	
CCCCCn1cc(C(=O)N[C@H]2CCCc3ccccc32)c(=O)c2ccccc21	13678348	WEYCXMJNFXQFNI-QFIPXVFZSA-N	388.511	4.999	0	1	GJAF	
Cc1ccc(CN2CCC(CC(=O)N3c4ccccc4C[C@@H]3C)CC2)cc1C	13860174	IJOCAJHKCOKPFB-FQEVSTJZSA-N	376.544	4.883	0	1	GJAF	
CC[C@@H](C)c1cc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)cc1OC	28468680	SMDCXMUWSZJCHL-CYBMUJFWSA-N	380.444	4.743	0	1	GJAF	
CCN1C(=O)N(C2CCN(Cc3ccc4ccccc4c3)CC2)[C@@H]2CCCC[C@H]21	28765752	FTHQWELHZNAQSQ-DNQXCXABSA-N	391.559	4.873	0	1	GJAF	
COc1ccc(C)cc1-c1ccc(C(=O)N(CC2CC2)C[C@@H]2CCCO2)cc1	40408659	RGOSEYIJURSATN-NRFANRHFSA-N	379.500	4.702	0	1	GJAF	
CN1C(c2ccccc2Cl)=Cc2cnc(Nc3ccc(F)cc3)nc2N1C	40753530	FQEVMWIPPRBCJU-UHFFFAOYSA-N	381.842	4.807	0	1	GJAF	
Cc1ccc(NC(=O)NC2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1	45323886	NEJPKJWBQUOADT-UHFFFAOYSA-N	394.906	4.987	0	1	GJAF	
CCN(CC)CCCNC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1	71340321	XIEYBIZSABYVGD-UHFFFAOYSA-N	393.556	4.939	0	1	GJAF	
CC(C)NCc1c(C(=O)N[C@H](C)C(C)C)noc1-c1ccc(C(F)(F)F)cc1	72177636	JTRMDEAPHOUQLT-CYBMUJFWSA-N	397.441	4.633	0	1	GJAF	
CCc1ccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccccc4)cc23)cc1	84705498	TUGXMSTVNARQNS-UHFFFAOYSA-N	399.494	4.694	0	1	GJAF	
NC(=S)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1	96915586	BJNCMKBTDSALPM-UHFFFAOYSA-N	381.810	4.846	0	1	GJAF	
CC1=C(C(=O)N2CCCCC2)[C@H](c2ccccc2)N2C(=N1)Sc1ccccc12	96932858	HYBVKFVJOPIFPL-NRFANRHFSA-N	389.524	4.996	0	1	GJAF	
COc1ccc(C)cc1NC(=O)OC1C[C@H]2CCC[C@H](C1)N2Cc1ccncc1	100080572	VIZGKVVZVPZTDJ-RTBURBONSA-N	395.503	4.533	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2cc(F)cc(F)c2)cc1	101124042	PTFCHFCOVWPZNY-LCAHIEHFSA-N	395.449	4.671	0	1	GJAF	
C[C@H]1c2nc3ccc(O)c4c3c(c2C[C@@H](C(=O)O)C1(C)C)-c1ccccc1C4=O	586989827	FQVCATIHBWCTIR-NHYWBVRUSA-N	387.435	4.538	0	1	GJAF	
FC(F)(F)c1cc(Cl)c2[nH]c(CSc3nnc(S)s3)nc2c1	587026199	VMRJYUBJMANBIZ-UHFFFAOYSA-N	382.845	4.668	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(CCCOc3ccc(Cl)cc3C)[nH]c2c1	587067212	YXXOXDNNVUSKLN-UHFFFAOYSA-N	386.879	4.642	0	1	GJAF	
O=C(Nc1ccccc1)c1ccc(-c2nc3ncc(C(F)(F)F)cc3[nH]2)cc1	587243590	GXGVEBLYOGLHGE-UHFFFAOYSA-N	382.345	4.896	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3nc(Cl)ccc32)[C@@H]1c1ccc(F)cc1	587327151	FIIAXNYDSXJEGB-IFMALSPDSA-N	395.817	4.780	0	1	GJAF	
CCOc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1	587342167	ZLBSRVDERXRKGT-GMAHTHKFSA-N	393.414	4.599	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3cc(O)ccc32)[C@H]1c1ccc(F)cc1	587350474	GUMCITIAIMMDKT-UPVQGACJSA-N	390.410	4.828	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1cccnc1)(c1ccc(Cl)cc1)O2	587375896	AOGKUHLTUTYSCK-JOCHJYFZSA-N	378.859	4.729	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(OC[C@H]3CCCCO3)c(F)c1)O2	587386999	YTCADIGNPYGKRW-MWTRTKDXSA-N	399.462	4.545	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H](c3ccccc3)Oc3cc(O)ccc31)O2	587413192	QOYDZZYAPPSQIF-LADGPHEKSA-N	387.435	4.667	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OC(F)(F)F)c(Cl)c1)[C@@H](C2)C3=O	587421483	LFCNYRFSGIXLGM-APPDUMDISA-N	384.737	4.736	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)(c1cc(C)ccc1C)CC2=O	587469265	MKLGKADWFRQKCF-BYUVYSIJSA-N	379.500	4.898	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Oc3cncc(C)n3)cc1)CC2=O	587488888	KZJZTJWOXCJVGJ-NRFANRHFSA-N	390.439	4.942	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(SC(=O)N(C)C)c1)CC2=O	587491221	KTAGZPLUMALRRZ-LJQANCHMSA-N	385.485	4.825	0	1	GJAF	
CC[C@]1(C)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(N)ccc2O1	587511844	SMYOESHLQVHEAM-RPWUZVMVSA-N	377.484	4.960	0	1	GJAF	
CCCn1nc(C)c(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587545075	GNWYWOBYZUDBFW-KKSFZXQISA-N	398.846	4.663	0	1	GJAF	
CCN(CC)c1ccc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c(O)c1	587664835	JTXOAVRPOPTXOK-UHFFFAOYSA-N	399.494	4.664	0	1	GJAF	
COc1c(F)cccc1CC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587721590	PUJDQWRVHUXOFG-BDJLRTHQSA-N	396.275	4.944	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@@H](C(F)(F)F)CC2)N1	587721831	QFTSCZKXIBMESE-XDMRBOTDSA-N	378.207	4.846	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](N=O)[C@H]1CC[C@]2(C)C1(C)C	587738603	BSBBHZFUMDJHAF-PKRQRPHFSA-N	395.316	4.909	0	1	GJAF	
Cc1nn(C2CCCC2)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587764503	QQBHDESWQOLXHV-WYRIXSBYSA-N	392.316	4.832	0	1	GJAF	
CCO[C@@H]1C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C12CCCC2	587814152	YFOJLZADZDJFBM-PEELUZDISA-N	382.317	4.687	0	1	GJAF	
O=C(COc1ccc(C(F)(F)F)cc1)n1nc2cc1Oc1ccc(F)cc1-2	587873623	FDVBDTASXQFKAB-UHFFFAOYSA-N	378.281	4.533	0	1	GJAF	
COc1ccc(CCCc2nc3cc(F)cc(Br)c3[nH]2)cc1OC	587924871	GCSTZSQUMHFOHH-UHFFFAOYSA-N	393.256	4.657	0	1	GJAF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587951278	GRQRZFSGIYYFJC-PVAVHDDUSA-N	395.507	4.669	0	1	GJAF	
CCc1ccc(C(=O)CCc2nc3cc(F)cc(Br)c3[nH]2)cc1	587956487	DHCIFQYGKMBIMD-UHFFFAOYSA-N	375.241	4.842	0	1	GJAF	
O=C(O)COc1ccc(CN(C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1	653709130	NBGHQMZSRMSNCG-UHFFFAOYSA-N	395.842	4.650	0	1	GJAF	
CCCCCC1(C(C)=O)CCC2(CC1)NC[C@H]1CC(=O)N(C)c3cccc2c31	963015842	BIDWKYLJVFAONV-WZFBRQLOSA-N	382.548	4.665	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)[C@H](C)N1CCCc2cc(C)ccc21	963579869	JQBVZKYLFJOUCV-RPPIVITFSA-N	394.559	4.603	0	1	GJAF	
CCCOc1ccc(Oc2ccc(-c3noc([C@@H](C)NC(C)=O)n3)cc2)cc1	1772573123	JMGQAHWBPUBJOI-CQSZACIVSA-N	381.432	4.515	0	1	GJAF	
Cc1c(-c2nsc(=O)o2)c(=O)oc2cc3occ(-c4cccs4)c3cc12	1857539014	AKPUSLZUBBGMMZ-UHFFFAOYSA-N	383.406	4.653	0	1	GJAF	
CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H]2[C@H]1CC[C@H](C(C)=C1CCCC1(C)C)C2(C)C	2356593459	KPMIZZYWCUSJAL-RQXATKFSSA-N	392.536	4.990	0	1	GJAF	
CN(C[C@H]1CCCN(CCc2ccccc2F)C1)C(=O)c1cc2ccccc2o1	12075864	NUFITHHASBWZBH-GOSISDBHSA-N	394.490	4.599	0	3	GJAF	
CCCCCCOS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C	1533905	XIYOOQUICBCROO-UHFFFAOYSA-N	384.542	4.897	0	1	GJAF	
CCOc1cc(Cl)ccc1OC[C@@H]1CN(Cc2ccc(Cl)cc2)CCO1	13579642	FHSVCFFZCCHKTQ-SFHVURJKSA-N	396.314	4.672	0	1	GJAF	
CC(C)(C)c1cc(I)c2c(c1)CNC1(CCCCC1)O2	27646243	OEVPCYUKEFEDCY-UHFFFAOYSA-N	385.289	4.731	0	1	GJAF	
CC(=O)N1N=C(Nc2nc3ccc(C)cc3s2)C[C@H]1c1ccc(Cl)cc1	45254306	GAAOWHCKUKAUDL-INIZCTEOSA-N	384.892	4.977	0	1	GJAF	
Cc1cccc(-c2nc(NCc3ccccc3)ncc2C(=O)N(C)CC(C)C)c1	82145337	AIXSMMPPSXMVOH-UHFFFAOYSA-N	388.515	4.792	0	1	GJAF	
CC[C@@H](C)Cn1c(-c2cccc(O)c2)nc2c(NCc3cccs3)ncnc21	82222809	WGFQHOBYOWELPS-CQSZACIVSA-N	393.516	4.919	0	1	GJAF	
Cc1cnc(Nc2cc(C)c(C)c(C)c2)nc1Nc1ccc2oc(=O)[nH]c2c1	113618356	OQGHGKFTKWEBSK-UHFFFAOYSA-N	375.432	4.632	0	1	GJAF	
C[C@@H](Nc1nnc(-c2ccc3[nH]cc(-c4cnccn4)c3c2)o1)c1ccccc1	145423328	NPIDXFQGHNFEQU-CQSZACIVSA-N	382.427	4.848	0	1	GJAF	
CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccs2)[C@@H]2C(=O)CCCC2=N1	169690666	PHVZDATZCXTFQS-PMACEKPBSA-N	382.460	4.707	0	1	GJAF	
Cc1cc(-c2nc(-c3ccc(OC(F)F)c(C)c3)n3c2CCO[C@H](C)C3)ccn1	220970073	KBWUSXQDABCOSV-OAHLLOKOSA-N	399.441	4.792	0	1	GJAF	
CCc1nc(C)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(S)n1	586993380	HKTCAXBSNDKZOB-UHFFFAOYSA-N	399.475	4.768	0	1	GJAF	
FC(F)(F)Oc1cccc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c12	587004383	UHNLGBKTDSTBQI-UHFFFAOYSA-N	397.154	4.767	0	1	GJAF	
Fc1cc(Cl)cc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c12	587029224	KHHYZZZSBRJPNQ-UHFFFAOYSA-N	383.839	4.877	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](CCc1cccc(Br)c1C)[C@@H](C2)C3=O	587411252	COQWMKJQLJBUAH-WBVHZDCISA-N	387.273	4.515	0	1	GJAF	
CCC[C@@H](N1CCCC1)[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587443132	LBLVSZGNWLYWMP-QFZWGZQFSA-N	391.511	4.603	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cnc(-c4ccc(Cl)cc4)s1)[C@@H](C2)C3=O	587452647	SIEPNWUPYZISLG-IFXJQAMLSA-N	383.856	4.961	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C(F)(F)F)cc1N)CC2=O	587464129	JDIBJNFENLXIEN-IBGZPJMESA-N	379.378	4.826	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cnc3cc(OC)cc(OC)c3c1)CC2=O	587489364	LHGXCIDAJLCPGK-NRFANRHFSA-N	393.439	4.617	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C[C@H]1CCCO1)(c1cccc(OC)c1)CC2=O	587494165	XPYMFDHJIAYWFZ-HOYKHHGWSA-N	396.483	4.783	0	1	GJAF	
CN(C)/C=C\[C@]1(c2cc(F)cc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587500772	CVWQYYMKMWNFKV-DJYGDJEFSA-N	383.438	4.780	0	1	GJAF	
CCOc1ccc2[nH]c(=O)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2c1	587527355	UEKSOYRCXOZWNT-JOCHJYFZSA-N	389.451	4.512	0	1	GJAF	
CN(C)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Cl)c1	587542350	IRCHZFFYHGBAGC-UGKGYDQZSA-N	395.842	4.815	0	1	GJAF	
Cc1ccc2ncccc2c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587588890	UZQWOKWAWOCQQZ-ZJSXRUAMSA-N	383.403	4.952	0	1	GJAF	
CCCOc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592575	ALPYIAGKYIMCLV-NFBKMPQASA-N	376.408	4.884	0	1	GJAF	
C[C@@]1(/C=C/N2CCCCCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587594163	LQFZRBXEIPSEAM-ILOJVBSWSA-N	379.456	4.502	0	1	GJAF	
CCO[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C12CCCCC2	587599208	DFXGSAFJVYOPGO-JXALWOEJSA-N	394.467	4.852	0	1	GJAF	
CCc1ccc2c(c1)[C@]1(CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587606777	DPJDSIKHNLHGEQ-QPPBQGQZSA-N	388.419	4.594	0	1	GJAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1c(F)cc(F)cc1F	587655378	DWIQVMKIXBCCGN-UHFFFAOYSA-N	388.295	4.748	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3cc(F)ccc32)N1	587734435	RJWIEWOHLBBNBT-JEOXALJRSA-N	378.260	4.841	0	1	GJAF	
C[C@@H](c1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1)N(C)C	587743101	VFIGQBPAANUQJZ-UVARLRKDSA-N	391.328	4.834	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2Cc2ccco2)N1	587758463	XPBIKDDZDMJHSK-BUXKBTBVSA-N	389.268	4.655	0	1	GJAF	
Cc1[nH]c2c(C)cccc2c(=O)c1CC[C@@]1(C)NCCc2ccc(F)c(C)c21	962095805	XJPJXZGPTZBXBK-XMMPIXPASA-N	378.491	4.586	0	1	GJAF	
O=C(c1ccc(F)cc1)N1CCC[C@@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1	1857539592	KWDVEQBSRZNADP-CYBMUJFWSA-N	391.368	4.741	0	1	GJAF	
O[C@@H]1CN2CCCCCCC=CC3=C[C@H]4CN5CCCCC=CCC[C@@](C2)([C@H]14)[C@@H]35	2356529219	YHGBYODXAONAIL-NQUGZWMISA-N	396.619	4.547	0	1	GJAF	
CCc1ccccc1NC(=S)NC1C[C@@H]2CC[C@H](C1)N2Cc1ccc(F)cc1	4856796	JLAISTOLJYZJEH-SEJPIABJSA-N	397.563	4.870	0	3	GJAF	
CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCCC	4310420	HWPLNMRDRIBSDA-LEWJYISDSA-N	390.524	4.634	0	1	GJAF	
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@@H]1CCC[C@@H]1O	13912588	XBTDIGWGOZVBHQ-UXHICEINSA-N	386.455	4.559	0	1	GJAF	
CC(C)CCCCN1CCCc2cc(Oc3ccc(C(N)=O)cn3)ccc2C1	28825041	WLSMNALOQPLPKU-UHFFFAOYSA-N	381.520	4.547	0	1	GJAF	
Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c(Cl)cccc32)cn1	29550892	SKGWYIKSCBEFKD-UHFFFAOYSA-N	380.835	4.825	0	1	GJAF	
CC[C@H](COc1cccc(Cl)c1)OC(=O)N(Cc1ccccc1)C(C)=O	38231244	IWMMGPLUXWSOEA-GOSISDBHSA-N	375.852	4.683	0	1	GJAF	
CCN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1	40395307	DPOLQHGQIDYDMV-UHFFFAOYSA-N	389.495	4.957	0	1	GJAF	
CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)/C=C/c2ccc(O)cc2)C1	40395794	GXBJQSIDGYHXDO-WMOIQOFXSA-N	384.516	4.861	0	1	GJAF	
O=S(=O)(c1cccc(Cl)c1)N1CCCCC(c2ccc(Cl)cc2)=N1	40567330	HKFNEVBJSSKLCF-UHFFFAOYSA-N	383.300	4.572	0	1	GJAF	
CCn1c2ccccc2c2ccc(/C=C/C3=[N+]([O-])[C@@H](OCCO)C(C)(C)C3)cc21	95584829	RKWPNBOTZLKDJD-NMXNWIABSA-N	392.499	4.544	0	1	GJAF	
O=C(C[C@H]1CC[C@H](CCN2CCN(c3nccc4occc34)CC2)CC1)C1CC1	100636728	BHAACWJFGIBGES-KDURUIRLSA-N	395.547	4.516	0	1	GJAF	
CC1=C(c2ccccc2C(=O)O)C(=O)N(C(C)(C)c2nc3ccccc3s2)C1	103198913	VCGYSUHVMVYKLB-UHFFFAOYSA-N	392.480	4.546	0	1	GJAF	
COc1ccccc1CCc1cc(Br)c(O)c(Br)c1	139463465	YBHSZCBMQPYFGE-UHFFFAOYSA-N	386.083	4.711	0	1	GJAF	
NC(=O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1	220090103	DUFGBWRDRGDHHE-UHFFFAOYSA-N	376.887	4.509	0	1	GJAF	
Brc1c[nH]nc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1	299868570	RUIYCAQMNWXLBI-UHFFFAOYSA-N	383.205	4.682	0	1	GJAF	
O=C(Nc1nc2c(s1)CCCc1cccnc1-2)c1ccccc1C(F)(F)F	473152116	KLHFYUUEXVAKFY-UHFFFAOYSA-N	389.402	4.965	0	1	GJAF	
Ic1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586884939	RSHSJDOMHCEVEI-NDBFUVGKSA-N	378.257	4.635	0	1	GJAF	
COC(=O)c1ccc2nc(-c3cc(C(C)C)cc(C(C)C)c3O)[nH]c2c1OC	586896179	JPMJEOHZPCCPFL-UHFFFAOYSA-N	382.460	4.978	0	1	GJAF	
CCc1cc(O)nc(SCc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)n1	586966595	KKYPKVZNNBJUOA-UHFFFAOYSA-N	388.802	4.585	0	1	GJAF	
COc1cc(F)c2c(c1)Cc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O	586989162	ZUUDEAVZCYJFGD-UHFFFAOYSA-N	383.378	4.871	0	1	GJAF	
FC(F)(F)c1cc2nc(C(F)(F)c3ccccn3)[nH]c2cc1Br	587090295	OPJJZHBXWWUGIU-UHFFFAOYSA-N	392.125	4.879	0	1	GJAF	
Cc1ccc2c3c(cc(CN4Cc5ccccc5C4=O)nc13)-c1ccccc1C2=O	587096012	BGUJLGNLCYYBMR-UHFFFAOYSA-N	390.442	4.911	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cccc(OC)c4[nH]3)c(F)c2)c1	587147139	IDTUQJGRPLYFLU-UHFFFAOYSA-N	392.386	4.751	0	1	GJAF	
CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2ccc(Cl)cc2[nH]1	587197970	CBUWDKLDNJBSQI-UHFFFAOYSA-N	376.847	4.742	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2c(Cl)cnc(Cl)c2[nH]1)C(C)(C)C	587204394	JGISWCUEXKXUSW-SNVBAGLBSA-N	387.311	4.747	0	1	GJAF	
O=S(=O)(Nc1ccccc1-c1cc2c3c(cccc3n1)CC2)c1cccs1	587216908	QGMYYNKEBRWKTH-UHFFFAOYSA-N	392.505	4.863	0	1	GJAF	
COc1cccc(-c2cc(-c3cnc(O)nc3O)nc3c2oc2ccccc23)c1	587364570	WVWPBJREAHLYFK-UHFFFAOYSA-N	385.379	4.525	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(Br)ccc1Cl)[C@@H](C2)C3=O	587416879	HIBCLRHBKROCRW-SJCJKPOMSA-N	379.637	4.600	0	1	GJAF	
Cc1ccc(NC(=O)C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C	587511487	LFNDQZRRMQADND-XMMPIXPASA-N	377.484	4.935	0	1	GJAF	
O=C1C[C@@H](C2CCN(Cc3ccccc3)CC2)Oc2c1ccc1c2CCCC1	587514290	NAEDPBATDBGQGR-DEOSSOPVSA-N	375.512	4.811	0	1	GJAF	
CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC1(CC(=O)c3ccc4c(c3O1)CCCC4)C2	587518410	HXZRQKNIZCYQHG-IRXDYDNUSA-N	397.515	4.831	0	1	GJAF	
COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1SC	587613278	NUGQWPRSBRZZAA-SIKLNZKXSA-N	394.448	4.826	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(COc3ccc(Cl)cc3C2)N1	587693023	CVVYMXHDWJIKJQ-MLCYQJTMSA-N	396.687	4.606	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2[nH]c3nccc-3cc2Cl)N1	587699376	SGYSLONVSVAICO-VPTHRUTESA-N	394.675	4.693	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3cc(F)ccc23)N1	587733871	OXSBSFQHAFZBAV-YYSFKGJASA-N	377.232	4.832	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]nc2C2CCCCC2)N1	587799805	YSBVSZGATYBWMP-WYRIXSBYSA-N	392.316	4.983	0	1	GJAF	
COc1cccc2c1[C@@]1(CCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587805464	FOEWTBLSBFUUDS-MPBGBICISA-N	390.296	4.711	0	1	GJAF	
Cc1cc2c(cc1C)[C@]1(CCO2)N[C@H](C)Cc2ccc(F)c(Br)c21	587834564	LIIKWCTVTBUMFY-XCLFUZPHSA-N	390.296	4.765	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncc(C(C)(C)C)s2)N1	587852348	FSSSJDJFMGKHFS-RFAUZJTJSA-N	383.330	4.966	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=N)c1cc(F)cc(F)c1	587861088	MQWDAAFYPIEVAX-UHFFFAOYSA-N	381.304	4.729	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@H]([C@H]2c3ccc(F)cc3C[C@H]3CCCN23)CC1	963111249	RQWYVSACTCILDE-SCWSEQNSSA-N	388.527	4.925	0	1	GJAF	
O=C(O)CCCCCC[C@]1(C2CCCCC2)NCCc2c(C(=O)O)cccc21	963132521	QQXAYJWWZVVTQI-HSZRJFAPSA-N	387.520	4.731	0	1	GJAF	
C[C@H](Oc1cccc(F)c1F)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1	1857639362	SUIPFGCLNNWIOP-LBPRGKRZSA-N	395.365	4.574	0	1	GJAF	
COc1ccc([C@H](C)C(=O)c2ccc(N3CCCCC3)cc2OC)cc1OC	1857755012	BZOJKFHBSXBBAG-INIZCTEOSA-N	383.488	4.689	0	1	GJAF	
CC[C@@H](O)CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(C(C)C)cc1	773505	XFAHEEMCNFLPAT-LJQANCHMSA-N	396.462	4.772	0	1	GJAF	
CN(C)C(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3c2)cc1	4266324	CFLWEGVGTKRSKY-UHFFFAOYSA-N	386.430	4.881	0	1	GJAF	
Clc1ccc([C@@H](CCNCCCCCc2c[nH]cn2)c2ccccn2)cc1	13490238	ZJIDIEKNIVXLLL-OAQYLSRUSA-N	382.939	4.983	0	1	GJAF	
CN(C)Cc1ccc(CCC(=O)[C@@](O)(c2ccccc2)C2CCCCC2)cc1	13825229	PBHSUQPLHKTOFK-RUZDIDTESA-N	379.544	4.718	0	1	GJAF	
CC(C)=CC[C@H](O)/C(C)=C\[C@@H](O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1	14825465	NFXNEAJDYTXPLG-YXEXCAHFSA-N	398.499	4.533	0	1	GJAF	endogenous,in-man
Clc1ccccc1N1CCN(CCCCOc2ccc3c(c2)CCC3)CC1	26567142	JOGFAIROQWHIMW-UHFFFAOYSA-N	384.951	4.810	0	1	GJAF	
CCCCCC[C@]1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=S)N=C1O	28085879	RHCPIVUQTCESEP-UHFFFAOYSA-N	380.513	4.933	0	1	GJAF	
O=C(Nc1ccc(NC(=S)NCc2ccccc2)cc1)c1ccccc1F	28372731	CREVGCYXCRCFJW-UHFFFAOYSA-N	379.460	4.565	0	1	GJAF	
CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccncc4)c3c2C)cc1	28569437	BAPXSARDGQENEK-UHFFFAOYSA-N	387.487	4.752	0	1	GJAF	
Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C	43204809	RTNOWHVTNCEMDM-RXVVDRJESA-N	395.522	4.758	0	1	GJAF	
CC[C@H](C)NC(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1ccccc1	82133610	GKIHLCKEWJWRTQ-SFHVURJKSA-N	388.515	4.635	0	1	GJAF	
Nc1ccc(C2CCCCC2)nc1C(=O)Cc1cnccc1[C@@H]1CCC[C@H](N)C1	96177752	HPKZBOQICHOSJG-MJGOQNOKSA-N	392.547	4.517	0	1	GJAF	
CCOC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@@H]1c1ccc(OC)c(O)c1	103232727	NQNPADYBSLRQJI-JOCHJYFZSA-N	390.435	4.915	0	1	GJAF	
Cn1nc(-c2nccs2)cc1-c1ccc(C(=O)Nc2ccccc2F)s1	142592183	DPQONBNBPFKFFV-UHFFFAOYSA-N	384.461	4.664	0	1	GJAF	
COc1ccc2c(Cl)c([C@H]3NCCc4cc(OC)c(OC)cc43)sc2c1	204928222	MRUQNTVPNRTIIO-IBGZPJMESA-N	389.904	4.816	0	1	GJAF	
C[C@H]1CCCN1c1cccc(Nc2cc(-c3ccc(F)cc3)nn3ccnc23)n1	207412895	JDSGZOIIGOURBP-HNNXBMFYSA-N	388.450	4.663	0	1	GJAF	
CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Cl)cc12	221134390	TXEPPTZQOZBMOB-IZZDOVSWSA-N	384.886	4.956	0	1	GJAF	
O=C1C2=C(CCCC2)[S@](=O)N1c1cc(OC2CCCC2)c(Cl)cc1F	299848229	JJVFRLCXNKRNIO-VWLOTQADSA-N	383.872	4.639	0	1	GJAF	
CCC[C@@H](NC(=O)c1nccs1)c1cnc(Nc2cccnc2)c(Cl)c1	473097881	DEASRRJCWRFJGS-OAHLLOKOSA-N	387.896	4.601	0	1	GJAF	
O=C(O)c1ccccc1/C=C\c1nc2cc(Br)cc(Cl)c2[nH]1	586880629	AFNGDNGNALFZJH-WAYWQWQTSA-N	377.625	4.847	0	1	GJAF	
CCCCc1c(C(=O)OCC)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586989697	PQWPVDSPLXDEPX-UHFFFAOYSA-N	375.424	4.671	0	1	GJAF	
CCO[C@H](C)c1nc(C)c(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)s1	587013791	CHJQYNAPUHYYOX-GFCCVEGCSA-N	393.516	4.924	0	1	GJAF	
N[C@@H](N=O)c1ccc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2c1	587092310	CLHXGMOTWXGJJV-ZDUSSCGKSA-N	388.271	4.991	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCOc3ccc(F)cc32)[C@H]1c1ccc(F)cc1	587337200	RDYSRSFZQFILOE-JTHBVZDNSA-N	394.373	4.707	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Cl)cc1)([C@H](O)c1ccccc1)O2	587377137	HDDWCOSUTIUDKY-PKTZIBPZSA-N	393.870	4.825	0	1	GJAF	
CC[C@@]1(c2ccnc(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587551415	FDNXFKFCCYUAEI-RXVVDRJESA-N	381.815	4.708	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]nc1-c1cccs1	587614134	RFPPUEAHEBRXMK-LAUBAEHRSA-N	390.420	4.547	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(F)(F)F)nc2)N1	587710462	CVXWCWJVHCMRGM-VXJOIVPMSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(F)cc(F)cc2F)N1	587715999	CZMBDOPORLCSEG-CQLKUDPESA-N	388.202	4.803	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2oc3ccccc3c2N)N1	587743269	CTMRPJFKAXMZOL-APBUJDDRSA-N	389.268	4.714	0	1	GJAF	
COc1cc(C)c(/C=C/[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1	587773327	QLMIOIJJPDFEJH-SWEDTNHNSA-N	391.284	4.589	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3ncsc3c2)N1	587859873	YOHUYHKTRFTZIK-XTZNXHDOSA-N	391.309	4.996	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc2ccc(F)cc2s1	587867897	PWBNDUUAICVJCA-UHFFFAOYSA-N	394.353	4.711	0	1	GJAF	
Brc1ccc2c(c1)[C@@]1(CCc3c1[nH]c1ccccc31)NC1(CC1)C2	961322809	KZZPJPLKVZVIIB-OAQYLSRUSA-N	379.301	4.799	0	1	GJAF	
Oc1ccc2c(c1)[C@](c1ccc(Cl)cc1)(c1cc(F)c(F)c(F)c1)NCC2	963340018	DYGVATMWOYXNJC-NRFANRHFSA-N	389.804	4.901	0	1	GJAF	
CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]2CC[C@@H]2C(=O)OC[C@H]21	2356812464	BJTMSOORJUHSMU-OHYHBWFZSA-N	376.537	4.752	0	1	GJAF	
Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3Sc3ncccc32)cc1	8595234	CJQLSIOWCWLOKW-UHFFFAOYSA-N	389.480	4.530	0	3	GJAF	
O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCN(C(=O)c2cncs2)C1	12439833	WZSXUYNBMRUYNZ-IBGZPJMESA-N	376.481	4.545	0	3	GJAF	
Clc1nc(-[n+]2ccc(-c3ccncc3)cc2)nc(Nc2ccccc2)c1Cl	12946904	XRJAKCCSRWRALM-UHFFFAOYSA-N	395.273	4.866	0	1	GJAF	
Cc1cc(N2[C@H]3CC[C@@H]2CC(O)(c2ccc(F)cc2)C3)nc(-c2ccccc2)n1	13116445	YUBRFLQVVGZLGE-SVGJNIJCSA-N	389.474	4.610	0	1	GJAF	
O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCCC1)CC2	27899323	WYXUUABTWQUFBQ-UHFFFAOYSA-N	383.580	4.698	0	1	GJAF	
CCOc1c(Cl)cc(Cl)cc1CNCCCNc1nc2ccccc2[nH]1	28361112	BFODLLPMOXMTAH-UHFFFAOYSA-N	393.318	4.860	0	1	GJAF	
CCCC[C@@H]1C=Cc2c3c(c4oc(=O)cc(CCC)c4c2O1)C(=O)[C@H](C)CO3	29133552	DJOCZEDOZMEOHG-UKRRQHHQSA-N	382.456	4.921	0	1	GJAF	
CC(C)C[C@@H]1C[C@@]2(CC[C@]3(C(C)C)C[C@H]23)Oc2c(C=O)c(O)c(C=O)c(O)c21	33831133	DRQVGVASTZKOLP-NYIVEISTSA-N	386.488	4.830	0	1	GJAF	biogenic,in-vitro
CC[C@H]1[C@H](C)C(=O)C[C@]23CCN(CC4CCC4)[C@H](Cc4ccc(OC)cc42)[C@H]13	34347864	QRFWDSLATKWFKE-MCYDBYCQSA-N	381.560	4.615	0	1	GJAF	
COc1cc(C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C\[C@H](O)[C@@H]2C(C)C)ccc1O	36025409	OLJDCWYDXLXFJK-LFHVJBNUSA-N	388.504	4.636	0	1	GJAF	
CCc1c(Cc2cc(C)cc(C)c2)nc(SCc2ccc(OC)cc2)[nH]c1=O	40408643	KCKSAYJQZVQSRR-UHFFFAOYSA-N	394.540	4.841	0	1	GJAF	
CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(C3CC3)n2)cc1	43071578	AGHMFEHJWZVACU-UHFFFAOYSA-N	394.504	4.629	0	1	GJAF	
Cn1cc2c3c(cccc31)CN(C(=O)Nc1ccc(Br)cc1)CC2	65148837	LRKROHAHBZOSLI-UHFFFAOYSA-N	384.277	4.531	0	1	GJAF	
CCCCCCN(C)c1nc(N[C@H](C)CC)nc(Oc2ccc(OC)cc2)n1	82067308	HXGKOSSFZZEKKC-MRXNPFEDSA-N	387.528	4.899	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2/C1=C/c1c(-c2ccccn2)nc2sccn12	84708354	OPDZERRVCATQRQ-RAXLEYEMSA-N	378.844	4.604	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2/C1=C\c1c(-c2ccccn2)nc2sccn12	84708357	OPDZERRVCATQRQ-JLHYYAGUSA-N	378.844	4.604	0	1	GJAF	
CC1(C)[C@H]2CC[C@@]1(C)c1c2c(C(=O)Nc2nccs2)nn1-c1ccccc1	100489740	BNZSMYYIQWTHIH-QKKBWIMNSA-N	378.501	4.756	0	1	GJAF	
COc1cccc(OC)c1[C@H]1C[C@H](C)C(=O)N1Cc1ccc2sc(C)nc2c1	103258953	PGAMEEPCGOUJEZ-SUMWQHHRSA-N	396.512	4.732	0	1	GJAF	
COc1ccc2c(Cl)c(C3=NCCc4cc(OC)c(OC)cc43)sc2c1	144695543	GNEWJCKIWMTIMZ-UHFFFAOYSA-N	387.888	4.974	0	1	GJAF	
CCOc1ccccc1[C@@H]1CCC(=O)N1Cc1ccc(OC(F)(F)F)cc1	167369299	WRGMMITXYNGNLI-KRWDZBQOSA-N	379.378	4.848	0	1	GJAF	
Cc1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1C	587000589	IDIROPSZAURASF-XQRVVYSFSA-N	385.261	4.884	0	1	GJAF	
FC(F)=C(C[C@@H]1CCCN1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	587087137	BFFMCLUZNYTWHQ-ZETCQYMHSA-N	381.732	4.865	0	1	GJAF	
O=C(O)c1cc(Br)cc2nc(Cc3ccccc3C(F)(F)F)[nH]c12	587097445	HYOVRMHMTHLRQS-UHFFFAOYSA-N	399.166	4.633	0	1	GJAF	
CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3cnc4ccccc4c3[nH]2)c1	587203355	MERMIJGGWCTGRT-UHFFFAOYSA-N	387.443	4.628	0	1	GJAF	
CCCOc1c(OC)cc(Cl)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587376548	DMRVFCDLJHCYOF-QGZVFWFLSA-N	375.852	4.735	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)(c1ccc(C(F)(F)F)cc1)O2	587382579	QHNDUYPWIRVUKL-NDDJGDGRSA-N	390.405	4.532	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cc(Br)cc4cc[nH]c14)[C@@H](C2)C3=O	587416485	CEJHMEZLQFNNSV-MGPUTAFESA-N	398.256	4.602	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cccc(CCC(F)(F)F)c1F)[C@@H](C2)C3=O	587421169	OCIVUJBNDOCARP-MGPUTAFESA-N	394.364	4.992	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(SC(F)(F)F)c(OC)c1)[C@@H](C2)C3=O	587421952	MVEUBKMWDCAWBQ-KPZWWZAWSA-N	396.386	4.804	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1F)([C@@H]1C[C@H]4CC[C@H]1C4)[C@@H](C2)C3=O	587428287	YTLSNYQOLQGHLV-OIZOOKMLSA-N	378.443	4.913	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1nc4ccccc4n1Cc1ccccc1)[C@@H](C2)C3=O	587432544	QJKIEJZXPJIKEG-UUOWRZLLSA-N	396.446	4.582	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@H](O)c1ccccc1)CC2=O	587487172	YWHQPNQVTXWRRZ-JWQCQUIFSA-N	388.463	4.939	0	1	GJAF	
C[C@@]1(c2cccc(OCCCC(=O)O)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587521503	IBYQNFMWVXSALN-DEOSSOPVSA-N	394.467	4.690	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(/C=C/N2CCCCCC2)N1	587763877	AINGAKCRBVWASE-KIJRPVFFSA-N	381.333	4.727	0	1	GJAF	
CC(C)CO[C@@H]1C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C1(C)C	587811718	OPMCJKRRPFFRPV-QHLBDZCJSA-N	384.333	4.789	0	1	GJAF	
COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1SC	587846794	RVORXQFJGCWBKA-MGNBDDOMSA-N	396.325	4.942	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)NCc1ccccc1	587866176	XAODJAINLKOCDB-UHFFFAOYSA-N	389.377	4.726	0	1	GJAF	
COc1ccc(CCCc2nc3cccc(Br)c3[nH]2)c(OC)c1	587929219	SRIBTBVXZKYIPN-UHFFFAOYSA-N	375.266	4.518	0	1	GJAF	
CCn1c(=S)sc2c(SCC(=O)c3ccc(F)cc3)nc(C)nc21	957653536	WWLSRWLFSBGDKF-UHFFFAOYSA-N	379.507	4.665	0	1	GJAF	
CCCCCc1ccc([C@@]2(C3CC3)NCCc3ccc(C(=O)N(C)C)cc32)cc1	962927449	RCUUVRJCOOKKJA-SANMLTNESA-N	390.571	4.920	0	1	GJAF	
CC(C)(C)OC(=O)NCc1cccc([C@H]2c3c(F)cccc3C[C@H]3CCCN23)c1	963113381	QZEZEADJNDXURA-KNQAVFIVSA-N	396.506	4.960	0	1	GJAF	
COc1cc(N[C@@H](C)CCCN)c2nc(C)ccc2c1OC1CCC(F)CC1	1857560225	HNKIZYDONZIZSH-OOHWJJMZSA-N	389.515	4.751	0	1	GJAF	
C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)cn1	1857634301	RVQNBNHAOAILOW-UHFFFAOYSA-N	376.391	4.656	0	1	GJAF	
COc1cc(C(=O)O[C@@H]2CC(C)=CCC[C@](C)(O)C=C[C@@H]2C(C)C)ccc1O	2356457042	AXMOKBGJJAVUOP-XQFWAAQXSA-N	388.504	4.636	0	1	GJAF	
CCS(=O)(=O)Nc1cc(C2CCCCC2)cc2c1CCC[C@@H]2c1c[nH]cn1	13580200	QFSWDHAWKWSHQS-SFHVURJKSA-N	387.549	4.687	0	1	GJAF	
COC(=O)c1cccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)c1	14979882	YYOSOHHWGJEOQD-UHFFFAOYSA-N	392.455	4.899	0	1	GJAF	
O=C(O)[C@@H]1CCCN1CCOc1c(Cl)cccc1Sc1cccc(F)c1	40762811	GIDPIFBFGXRAFU-INIZCTEOSA-N	395.883	4.558	0	1	GJAF	
Cc1ccc(NC(=O)C2CCCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1	40934671	NSONTKBKWPZYLO-UHFFFAOYSA-N	376.500	4.931	0	1	GJAF	
CN(C)C(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)c1ccccc1	42921110	KIZLRJBXUFJZNT-UHFFFAOYSA-N	381.378	4.553	0	1	GJAF	
CCc1ccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)cc1	64539291	SXVQZYSVEKSMNK-UHFFFAOYSA-N	381.863	4.756	0	1	GJAF	
O=C(c1cnc(N2CCCC2)nc1-c1ccc(-c2ccccc2)cc1)N1CCCC1	82159300	WACULJFXPNPKKH-UHFFFAOYSA-N	398.510	4.647	0	1	GJAF	
COc1ccc(NC(=O)Nc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)cc1	89455935	RZAYLZWNRYQPQY-NSCUHMNNSA-N	376.412	4.921	0	1	GJAF	
Cc1nn(-c2ccccn2)c2c1[C@H](c1ccncc1)C1=C(O)CC(C)(C)CC1=N2	102753046	NVNJSLNHYRZQJV-FQEVSTJZSA-N	385.471	4.821	0	1	GJAF	
CSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1ccc(F)cc1	104056503	POHVKRWZAHRYLI-CQSZACIVSA-N	385.464	4.893	0	1	GJAF	
CSc1ccc([C@H]2/C(=C(\O)OC3CCCCC3)C(C)=Nc3ncnn32)cc1	104060302	UBKOVHPSWMUWJU-GHNGSUTGSA-N	384.505	4.814	0	1	GJAF	
C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CCC[C@H](C)CCCC(C)C	169335286	IIELEYQUFKXFGM-XDPMZMSMSA-N	386.362	4.792	0	1	GJAF	
O=C1N=C2/C(=C/c3ccccc3Cl)CNC[C@@H]2[C@H](c2ccccc2Cl)N1	169730021	XUSKHAZDWKPONX-GTHKJMCUSA-N	386.282	4.502	0	1	GJAF	
O=C1NCCc2[nH]c(-c3cccc4ccc(Nc5ccc(F)cc5F)nc34)cc21	222359423	FISXIELUYFZCMF-UHFFFAOYSA-N	390.393	4.538	0	1	GJAF	
FC(F)(F)C(F)(F)c1cc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2cn1	586886172	OJXPQUDGQTYCJJ-YVEFUNNKSA-N	379.332	4.984	0	1	GJAF	
Nc1c(-c2nc3ccnc(Cl)c3[nH]2)sc2cc(Br)ccc12	587033357	YUQHWZVWRZBYTA-UHFFFAOYSA-N	379.670	4.838	0	1	GJAF	
Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cc4c(cc3[nH]2)OCCO4)c1	587241009	NHSHKFBNQHOVAT-UHFFFAOYSA-N	386.455	4.944	0	1	GJAF	
COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1F	587339275	YKTZDLRMLCDTTJ-JTHBVZDNSA-N	396.389	4.953	0	1	GJAF	
C[C@]1(c2cccc3[nH]ncc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587346319	LYGBFGCOAIQUQG-FYYLOGMGSA-N	388.398	4.682	0	1	GJAF	
COc1cc2c3c(c1)OC1(CCN(c4ccc(C(C)(C)C)cc4)CC1)[C@@H](C2)C3=O	587440398	ZHLIAXMAKPLFMY-FQEVSTJZSA-N	391.511	4.779	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)c(SC)cc1OC)CC2=O	587493556	RZXWICICUBAQMG-GOSISDBHSA-N	388.485	4.790	0	1	GJAF	
O=C1CC2(CC(c3ncc4c(Cl)nccn34)C2)Oc2c1ccc1c2CCCC1	587498437	IJKUXELKQFRWPD-UHFFFAOYSA-N	393.874	4.543	0	1	GJAF	
CCN(CC)CCOc1ccccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587502988	GWHHHCDEGKFJKK-XMMPIXPASA-N	393.527	4.993	0	1	GJAF	
O=C1C[C@@](CCc2ccccc2)([C@H]2CCCNC2)Oc2c1ccc1c2CCCC1	587527098	SWXCAQRSAZTECB-LVXARBLLSA-N	389.539	4.902	0	1	GJAF	
COc1c(C)cc(C)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587596942	XQUWHIFOVTXVHD-AUSIDOKSSA-N	376.408	4.721	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cc[nH]n2)s1	587613444	OWALWDRCGZIIQC-NQIIRXRSSA-N	390.420	4.547	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c(F)cc(F)cc2F)N1	587723848	YRFJTGKFJSAKLO-CQLKUDPESA-N	388.202	4.803	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(c2)NCCS3)N1	587857725	UHWJYPONLWENCP-YPMLDQLKSA-N	393.325	4.729	0	1	GJAF	
COc1c(Cl)cc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1Cl	587872045	GAJZMMNBWGCADY-UHFFFAOYSA-N	379.174	4.799	0	1	GJAF	
FC(F)(F)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1	1857655925	ITQAVPKHWTZPMQ-UHFFFAOYSA-N	395.812	4.506	0	1	GJAF	
CC1=CC[C@@H]2[C@H](C=C[C@@H](C)[C@H]2C(=O)c2c(O)ncc(-c3ccc(O)cc3)c2O)C1	2356325858	QVTCYRAKOQWKCL-QSFMABPGSA-N	391.467	4.843	0	1	GJAF	
CC[C@H](C)COC(=O)[C@@H]1CCC[C@](C)(CCCOC(=O)c2ccccc2)O1	2356803850	XMIHGYAKRRRFHX-LQBOVUBWSA-N	376.493	4.541	0	1	GJAF	
COc1ccccc1CNc1nc2cc(-c3sccc3C)sc2c(=O)n1C	61926684	VUEFTGCALYWZSG-UHFFFAOYSA-N	397.525	4.653	0	3	GJAF	
Cc1c(CN[C@@H]2CCC[C@H](C)[C@@H]2C)c(C(=O)O)c(C)n1Cc1ccc(F)cc1	6806753	KNYOKOQTGPEJEC-VFCRVFHLSA-N	386.511	4.905	0	1	GJAF	
COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2CCCc1ccccc1	13652188	XFTMPSNNVZPRHJ-AFXVXQJMSA-N	381.491	4.568	0	1	GJAF	
CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3cc(F)ccc23)cc1	28339831	BDDKCELRGWTMAU-UHFFFAOYSA-N	388.508	4.561	0	1	GJAF	
Fc1cc(Cl)ccc1CN1CCC(NC2C3CC4CC(C3)CC2C4)CC1	40395754	LWCNWXRIOASWAJ-UHFFFAOYSA-N	376.947	4.858	0	1	GJAF	
Cc1cc(C)cc(NC(=O)c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1	64528227	MVGGMGIREUKECP-UHFFFAOYSA-N	377.322	4.504	0	1	GJAF	
Oc1cc(C(F)(F)F)nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn12	66111870	IZSBFMLPAYAFTG-UHFFFAOYSA-N	381.663	4.793	0	1	GJAF	
O=C(Cn1c(-c2nccs2)nc2ccccc21)Nc1ccc2ccccc2c1	73298602	CAPDSDAUQGFESQ-UHFFFAOYSA-N	384.464	4.952	0	1	GJAF	
C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccccc2)C1	82133174	TUDWFLHOGUYVBO-CALCHBBNSA-N	378.520	4.616	0	1	GJAF	
CCCCNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2cccc(C)c2)n1	82146061	YELUKLDCFPTGDX-QZTJIDSGSA-N	380.536	4.782	0	1	GJAF	
COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1Br	95557015	DLYQAQQNAWYKRE-UHFFFAOYSA-N	393.325	4.753	0	1	GJAF	
O=S(=O)(Nc1ccc(-c2ccncc2)cc1)c1cc(Cl)cc(Cl)c1	103290259	BZUSMKVXJJRSBP-UHFFFAOYSA-N	379.268	4.856	0	1	GJAF	
CCCC(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1	166717427	IETDFCSFOLLCJH-UHFFFAOYSA-N	389.499	4.650	0	1	GJAF	
CCCCC(C)(C)[C@@H](O)/C=C/[C@@H]1CCC(=O)[C@@H]1CCCCSCC(=O)O	169337990	RTYXXDDLLKQFGE-UDPCZSIHSA-N	384.582	4.703	0	1	GJAF	
FC(F)(F)c1ccc2nc(CCNc3ccc(Br)cc3)[nH]c2c1	586995261	ILKXJMYPWJABFP-UHFFFAOYSA-N	384.199	4.999	0	1	GJAF	
CC(C)CCOc1cc2nc(-c3csc(O)n3)[nH]c2cc1Br	587017065	HQSYDPXZXAVILH-UHFFFAOYSA-N	382.283	4.579	0	1	GJAF	
COc1cc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc(Cl)c1OCC(C)C	587046261	OJNTZZWATGYDQF-UHFFFAOYSA-N	392.814	4.764	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2c1	587053313	CCFBVWWCJIRGHZ-TWGQIWQCSA-N	381.284	4.834	0	1	GJAF	
Cc1ccc(-c2ccc(-c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)c(Cl)c2)cc1F	587145820	SHHGZCYSTACIHW-UHFFFAOYSA-N	388.233	4.805	0	1	GJAF	
CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cc(C(F)(F)F)cnc2[nH]1	587201378	LIQABWUYUPBWQJ-UHFFFAOYSA-N	386.418	4.558	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc(Cl)ccc1N)(c1ccccc1F)O2	587384663	HIHHRQKGHDBEHK-JOCHJYFZSA-N	396.849	4.861	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@H]3CN(Cc4ccccc4)C[C@H]31)O2	587402077	XDQFIGRRZNUNRS-HWHXTQLESA-N	390.527	4.603	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccc(Cl)c1Br)[C@@H](C2)C3=O	587413325	MTZQWMOZYAYORJ-APPDUMDISA-N	379.637	4.600	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)([C@@H](C)Oc1ccccc1)CC2=O	587470331	SEQRHBDJYJHFDQ-GFLSLHFZSA-N	395.499	4.592	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc(Br)cnc1F)CC2=O	587472444	QOBDQLWBXSQGIJ-SFHVURJKSA-N	394.240	4.522	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cnn(-c3ccccc3)c1C)CC2=O	587474417	DOZTYYMSIMTDMB-QHCPKHFHSA-N	376.456	4.719	0	1	GJAF	
O=C1C[C@H](c2c[nH]c3cc(Br)cnc23)Oc2c1ccc1c2CCCC1	587498701	PGYTZOWXEGQOKE-GOSISDBHSA-N	397.272	4.911	0	1	GJAF	
O=C(NCCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)OCc1ccccc1	587514388	WWPOJVPEXNWSEL-IBGZPJMESA-N	393.483	4.606	0	1	GJAF	
C[C@]1(c2ccc(O)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587548990	YOXYYSGVOGYWLJ-GHTZIAJQSA-N	382.799	4.628	0	1	GJAF	
C[C@@]1(c2cc3ccccc3cn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587585658	GLJZNTHTVLGELR-QPPBQGQZSA-N	383.403	4.817	0	1	GJAF	
COc1cccc2[nH]cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c12	587587412	GPIWLNLQHJIFKS-OFNKIYASSA-N	387.391	4.585	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccoc2Br)N1	587686595	WSONKAUKWBKQIF-WPPNPWJKSA-N	389.062	4.567	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C(F)(F)F)n2)N1	587711547	HMKMHXMZIYCABP-VXJOIVPMSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCCc3cc(N)ccc32)N1	587744620	HUBWGXAGBWHBFQ-ODXCJYRJSA-N	389.312	4.675	0	1	GJAF	
COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1C	587811394	ZWOIYXFXZOGEJK-OVWNDWIMSA-N	378.285	4.837	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]nc2-c2cccs2)N1	587852904	ODPLWGKMKJFJPV-JDNHERCYSA-N	392.297	4.663	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2nc3ccccc3s2)N1	587854041	BDUBCQDRAQABNK-YPMLDQLKSA-N	391.309	4.996	0	1	GJAF	
COc1ccc([C@H](c2ccccc2)c2nc3cc(Br)cnc3[nH]2)cc1	587933858	XHHWQKUNORMAPM-SFHVURJKSA-N	394.272	4.909	0	1	GJAF	
Oc1cc(-c2cccc(Cl)c2)c(O)n1NCc1ccccc1Br	587939817	FTCRKOVMXMAQQJ-UHFFFAOYSA-N	393.668	4.726	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@H](c1c(C)c(C)n(-c2cccnc2)c1C)NCC3	963050876	DLENGAYLZGTDOM-RUZDIDTESA-N	398.510	4.589	0	1	GJAF	
CC(=O)O[C@@H]1C[C@H](C)[C@]2(CC[C@](C)(CC(=O)O)O2)[C@]2(C)CCCC(C)(C)[C@@H]12	2356410741	BZLNSRWWLIAZSP-KFNAPAPDSA-N	380.525	4.573	0	1	GJAF	
CC(=O)c1c(O)cc(OCC=C(C)CCC=C(C)C)c2c1OC(C)(C)[C@@H](O)C2	2356529491	IMDQZWHHGFLYHI-FQEVSTJZSA-N	388.504	4.741	0	1	GJAF	
CC(C)n1cc(CCC(=O)N(C)C[C@H]2CCCN3CCCC[C@H]23)c2ccccc21	2356571350	OUFWWWIAUDFIJZ-FYYLOGMGSA-N	395.591	4.878	0	1	GJAF	
COc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)NC1CCCC1	775027	HKIBTOJQZGKARE-UHFFFAOYSA-N	380.419	4.829	0	1	GJAF	
COc1cc(O)c(-c2c(C)cc(O)c3c(OC)cccc23)c2c1[C@@H](C)N[C@@H](C)C2	13359213	YISKNJMMKQJMSA-UONOGXRCSA-N	393.483	4.839	0	1	GJAF	biogenic
O=C(Nc1cc(-c2cccs2)ccn1)Nc1cccc2c1[C@H]1CCCN1C2=O	13471122	GTLZIIFVXDSOCQ-MRXNPFEDSA-N	390.468	4.745	0	1	GJAF	
CCCCCCO[C@]1(c2ccc(Cl)cc2)SC=C(C)n2c1noc2=O	13641973	KVLYWWSLBZHCDF-GOSISDBHSA-N	380.897	4.853	0	1	GJAF	
COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1[C@@H](C1CCCCC1)O2	26179003	UYCHJDRKQKLTMT-OAQYLSRUSA-N	387.501	4.748	0	1	GJAF	
CCOc1cc2c(cc1O)C(=O)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12	38159538	BFVRIFSFSLMCSR-CFHMYVBKSA-N	386.488	4.609	0	1	GJAF	
Cn1cnc2ccc(-c3nnc(SCc4cccc(C(F)(F)F)c4)o3)cc21	40860707	BTMNXEWEJJUIPL-UHFFFAOYSA-N	390.390	4.934	0	1	GJAF	
Cc1cc(N)nc(CCc2ccc3ccc(CCc4cc(C)cc(N)n4)cc3c2)c1	71318031	WCIIKIQZIVHSNB-UHFFFAOYSA-N	396.538	4.981	0	1	GJAF	
NC(=O)c1ccc2[nH]c(-c3ccc([C@H](O)c4ccc5ccccc5c4)cc3)nc2c1	116017654	AOCMQUIOWJAKCR-QHCPKHFHSA-N	393.446	4.564	0	1	GJAF	
Fc1c(F)c(F)c(CSc2nnc(-c3ccc4[nH]cnc4c3)o2)c(F)c1F	116895546	MRMAZQJIMRNQJE-UHFFFAOYSA-N	398.316	4.601	0	1	GJAF	
COC(=O)CCC/C=C\C[C@H]1C(=O)CC[C@@H]1c1ccc([C@@H](O)C2CCC2)cc1	150259858	QYCBHEAWHUGSSG-AKPSNQIGSA-N	384.516	4.872	0	1	GJAF	
O=S1(=O)Nc2c(cc(Cl)c3cccnc23)-c2cc(C(F)(F)F)ccc21	201622470	HWSOJVHQCZCOIG-UHFFFAOYSA-N	384.766	4.688	0	1	GJAF	
Cc1cccc(-c2nc(N(C)CC(C)C)ncc2C(=O)N2C[C@H](C)C[C@@H](C)C2)c1	299876971	GNNAIHWNSTYLQL-RTBURBONSA-N	394.563	4.662	0	1	GJAF	
Cc1nc2ccc(O)c3c2c(c1Cc1ccc2c(c1)OCO2)-c1ccccc1C3=O	586989890	AGDMMZJEJBOFIF-UHFFFAOYSA-N	395.414	4.780	0	1	GJAF	
CCOC(=O)c1cc(Br)c2[nH]c(/C=C/c3ccsc3)nc2c1	587025642	LYWLOPDWURMODP-ONEGZZNKSA-N	377.263	4.734	0	1	GJAF	
Cc1onc(-c2nc3cnc(Cl)cc3[nH]2)c1COc1ccc(Cl)cc1	587076332	QCNDJHUXNUAAAQ-UHFFFAOYSA-N	375.215	4.807	0	1	GJAF	
Fc1cc(F)c(-c2nc3cc(C(F)(F)F)ncc3[nH]2)cc1Br	587137538	AYUOMABXYSNPEX-UHFFFAOYSA-N	378.098	4.684	0	1	GJAF	
CC(C)(C)C(=O)Nc1cccc(-c2nc3c(F)cnc(Br)c3[nH]2)c1	587242377	UJPKYCLRMVVHHC-UHFFFAOYSA-N	391.244	4.511	0	1	GJAF	
C[C@@]1(CN2CCCCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348464	XFWBXJBQSBEVOQ-GMAHTHKFSA-N	383.463	4.525	0	1	GJAF	
C[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@@H]2CCCC[C@H]2N1	587351856	VLHKUMCRHNRHLU-YJFBQIDVSA-N	395.474	4.570	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(Br)ccc1Cl)O2	587378214	SNDFOJMGOROAFW-QGZVFWFLSA-N	380.669	4.874	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(OCc3ccccc3)ccc1O)O2	587401143	VQOCOIZWZZOBFW-JOCHJYFZSA-N	375.424	4.568	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Br)s1)(C(C)C)O2	587411761	VOAIYRZEHAGJEJ-KRWDZBQOSA-N	380.307	4.918	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(CCc1ccc4cc(OC)ccc4c1)[C@@H](C2)C3=O	587443113	OONIYSODUYWFMP-OFVILXPXSA-N	388.463	4.996	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2Oc2ccc(N)cc21	587468843	DVXFSUUSWMETMK-XMMPIXPASA-N	387.435	4.942	0	1	GJAF	
Cc1cc(C)c2c(N)c([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)oc2n1	587511339	PBCQJTAWOLXRJV-HSZRJFAPSA-N	376.456	4.786	0	1	GJAF	
COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC(=O)C(C)C	587521794	CMZQFIRRZQQBBE-OAQYLSRUSA-N	394.467	4.842	0	1	GJAF	
O=C1C[C@@H](c2cccc(C(=O)C3CCOCC3)c2)Oc2c1ccc1c2CCCC1	587536028	QOYKCHUFBKGXEE-QHCPKHFHSA-N	390.479	4.881	0	1	GJAF	
CCN(C)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587570500	IZWZLJYIXLUMBU-NFBKMPQASA-N	375.424	4.551	0	1	GJAF	
Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2n1	587586940	MBZPCFPPOHKZIB-URXFXBBRSA-N	383.403	4.952	0	1	GJAF	
CC[C@@H](C)c1ccc2[nH]c(-c3c(C)nn(CC)c3C)c(C(=O)C(=O)OC)c2c1	587643674	WFAXIPOHNAJMSD-GFCCVEGCSA-N	381.476	4.537	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3c(cc2Cl)OCO3)N1	587697182	MELHAAQCHLJZRS-QPFGOUBPSA-N	398.659	4.594	0	1	GJAF	
COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl	587699491	XFFHYKPEUWBHDY-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
CCc1cccc2c1OCC[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587836697	XKILKGIQBXWENX-ODXCJYRJSA-N	390.296	4.711	0	1	GJAF	
Brc1ccc2c(c1)[C@H](c1cccc(-c3ncccn3)c1)NC1(CC1)C2	961326796	RSAXLCUXIPOCHT-IBGZPJMESA-N	392.300	4.674	0	1	GJAF	
C[C@H]1C[C@H](OC(=O)[C@H](OC(=O)c2cccnc2)c2ccccc2)CC(C)(C)C1	6037944	JVISQUVIQOJOOQ-FFZOFVMBSA-N	381.472	4.738	0	1	GJAF	in-man
Cc1sc2nc(-c3cccnc3)nc(Nc3ccc(N(C)C)nc3)c2c1C	14199104	LMEGUMXEUBBKMM-UHFFFAOYSA-N	376.489	4.575	0	1	GJAF	
O=C(O)CC/C=C\C[C@H]1CO[C@@H](c2ccccc2Cl)O[C@H]1c1cccnc1	36242389	QRGOVGVWZVSDMN-NLYCUIALSA-N	387.863	4.949	0	1	GJAF	
O=C(Cc1c[nH]cn1)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)c1	45230780	VXDFBFXZORUFAF-UHFFFAOYSA-N	393.450	4.801	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)c5ccco5)CC[C@H]4[C@@H]3CC[C@@H]12	98082305	LHCMSXZIVHVQEK-GSVICAJKSA-N	383.532	4.942	0	1	GJAF	
CN(C(=N)Nc1cccc2ccccc12)c1cccc([123I])c1	102037567	YEMFBSCVGTUXHD-UTFYOAIGSA-N	397.253	4.927	0	1	GJAF	
Nc1cccc2c(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)ccnc12	103296010	IWWWXBWNCFCSNM-UHFFFAOYSA-N	397.434	4.508	0	1	GJAF	
Nc1cnc(-c2ccc(C3CCC3)c(Oc3nc4ncccc4s3)c2F)cn1	224551558	DVQAHGZKKDMBQT-UHFFFAOYSA-N	393.447	4.929	0	1	GJAF	
CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CN=C4C=C(O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C	253898174	QSCGAVYHYGPGTM-KKOQLXAMSA-N	384.564	4.512	0	1	GJAF	
CC(C)(C)OC(=O)N1CCc2scc(-c3nc4c(Cl)ccnc4[nH]3)c2C1	587031327	DKQWSKBXXQCNNU-UHFFFAOYSA-N	390.896	4.633	0	1	GJAF	
Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1	587121441	DODRISNFLBCWCE-UHFFFAOYSA-N	399.332	4.567	0	1	GJAF	
COC1=C(c2ccccc2)Oc2ccccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2	587409815	UQBBWWRYUPWFJZ-RUZDIDTESA-N	399.446	4.846	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C)c(Br)cn1)CC2=O	587457967	FCNPCYIZYZCSFU-QGZVFWFLSA-N	376.250	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cn([C@H](C)C(=O)O)c3ccccc13)CC2=O	587474412	DNHNGXMCEXHVFC-ASSNKEHSSA-N	393.439	4.652	0	1	GJAF	
CCC[C@]1(c2cc3c(cc2N)OCCO3)CC(=O)c2ccc3c(c2O1)CCCC3	587509499	HMQRDPMORQNALU-XMMPIXPASA-N	393.483	4.580	0	1	GJAF	
C[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587516174	ZFHZDDUGKIAEFI-NPMXOYFQSA-N	385.504	4.689	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2cc(Cl)ncc12	587553758	VSBOTGPVGWCCPM-NQIIRXRSSA-N	392.798	4.625	0	1	GJAF	
Cc1cccnc1-n1cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587576876	LBZXBBGCCZXPSF-NZQKXSOJSA-N	398.418	4.589	0	1	GJAF	
Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n(C2CCCC2)n1	587583681	WOIDDTTXOSLMJI-REWPJTCUSA-N	390.439	4.715	0	1	GJAF	
Cc1ccc(/C=C/[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1	587767841	JWXCMVOVOXOGHB-AXRAZBADSA-N	375.285	4.889	0	1	GJAF	
COc1ccc(C)cc1C(=O)CCc1nc2cc(Br)cc(C)c2[nH]1	587787194	LFSZAUYVUOAYQH-UHFFFAOYSA-N	387.277	4.766	0	1	GJAF	
COc1cccc2[nH]cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c12	587800512	BDFBIBIEBQKWMK-GIGQVBGESA-N	389.268	4.702	0	1	GJAF	
CC[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587807689	LKJOIZQJYCCMDV-BLVKFPJESA-N	378.285	4.785	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nnc(-c2ccccc2)n1C1CC1	587871366	GDBPUPRZMHWHOW-UHFFFAOYSA-N	389.434	4.671	0	1	GJAF	
CC1=COc2ccc(C)cc2[C@]12c1ccsc1CCN2Cc1cccn1C	962374155	ODKKCMPLSICNTO-HSZRJFAPSA-N	376.525	4.993	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1ccc(-c3ccccc3N)cc1)N(C)[C@@H](C)C2	962561559	DFWRJUUNUDRQMY-UPCLLVRISA-N	388.511	4.919	0	1	GJAF	
COc1cc2c(cc1OC)[C@@](Cc1ccccc1C)(c1ccco1)N(C)[C@@H](C)C2	962636440	SGALUSVGLTZVSF-BVZFJXPGSA-N	391.511	4.968	0	1	GJAF	
Oc1ccc([C@]2(c3ccncc3)c3ccsc3CCN2Cc2cccnc2)cc1	962998707	PRDNIAFYKYLWNU-DEOSSOPVSA-N	399.519	4.594	0	1	GJAF	
CCC[C@]1(c2c(C)c3ccccc3n2C)NC[C@H]2CC(=O)N(C)c3cccc1c32	963029062	PNQDUKKLLORRKR-NSYGIPOTSA-N	387.527	4.584	0	1	GJAF	
CC(C)(C)OC(=O)N1CC2(CC([C@@H]3c4c(F)cccc4C[C@@H]4CCCN43)C2)C1	963106103	QQDLHRSTINMBAQ-FXAWDEMLSA-N	386.511	4.534	0	1	GJAF	
CCc1ccc(C(=O)Nc2ccc3c(c2)[nH]c(=N)n3CCCc2ccccc2)cc1	1857538176	IODKLZLAIZTOOO-UHFFFAOYSA-N	398.510	4.896	0	1	GJAF	
COc1ccc(Nc2nccc3[nH]c(-c4ccccc4OC)cc23)cc1OC	205214334	UNEXNAIIBUBFNT-UHFFFAOYSA-N	375.428	4.999	0	3	GJAF	
O=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)c1ccccc1	603157	VEDWDLGLQNCUCW-QFIPXVFZSA-N	398.506	4.778	0	1	GJAF	
CCOc1cc2ncnc(Nc3cccc(-c4cc[nH]n4)c3)c2cc1OCC	13490794	KQEIKIGFBVHSFM-UHFFFAOYSA-N	375.432	4.561	0	1	GJAF	
c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccncc4)N3)n2)cc1	13863912	MUTDMJWUAKSDSX-FYYLOGMGSA-N	391.478	4.929	0	1	GJAF	
O=C(O)[C@@]1(F)CCCN([C@@H]2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1	64454115	UOSUQZZICNGJPM-IEZKXTBUSA-N	393.502	4.513	0	1	GJAF	
Cc1ccnc(NC(=S)N2CCC(c3cccc(C(F)(F)F)c3)CC2)c1	95567533	BKTYFEQCNXQKLS-UHFFFAOYSA-N	379.451	4.985	0	1	GJAF	
Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4cccc(Cl)c4)c3C2)nc1	114996198	IUPSCNROFMBCEW-HNNXBMFYSA-N	379.895	4.569	0	1	GJAF	
O=C(c1nc2ccccc2[nH]1)N1CCC(c2ncccc2-c2ccccc2)CC1	144835643	MDNQCZWUROCPSP-UHFFFAOYSA-N	382.467	4.645	0	1	GJAF	
O=C1c2cc(-c3ccc(C4CC4)s3)ccc2OCCN1Cc1ccccn1	206191877	MHJPFFVIKSCMDS-UHFFFAOYSA-N	376.481	4.722	0	1	GJAF	
Fc1c(Br)cc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1F	586887474	UJQQHYJGZZNAAW-ZMZPIMSZSA-N	375.216	4.975	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2cc(Cl)cc(F)c2[nH]1	587043137	PBFOZWKTJFTUMK-ZDUSSCGKSA-N	382.247	4.664	0	1	GJAF	
Cc1cc(Br)c(-c2nc3cc(Br)c(C)nc3[nH]2)cc1F	587138151	XTSVELMJJMMEJS-UHFFFAOYSA-N	399.061	4.906	0	1	GJAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc(I)cc3[nH]2)c1	587161429	NTXVODMCOHKJRC-STQMWFEESA-N	378.188	4.578	0	1	GJAF	
O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2cnc3ccccc3c2[nH]1	587166827	AZFSWSFRBKKXLB-GOSISDBHSA-N	375.407	4.619	0	1	GJAF	
CCn1cc([C@]2(CC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1	587339152	FGRMJSJYKJUIKY-GMAHTHKFSA-N	394.446	4.721	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccnc3c(Br)cccc13)O2	587371552	KSHRKYXOGPVLJR-KRWDZBQOSA-N	383.245	4.594	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](Cc1ccccn1)(c1ccc(Cl)cc1)[C@@H](C2)C3=O	587424128	XDMZCYJDKJLDMT-CVDCTZTESA-N	391.854	4.629	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccnc1-c1ccc(Cl)cc1)[C@@H](C2)C3=O	587424496	ZYKPKDJKZQBOJF-HTAPYJJXSA-N	377.827	4.899	0	1	GJAF	
CCC[C@H](N1CCCC1)[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587443121	LBLVSZGNWLYWMP-JLRUASKGSA-N	391.511	4.603	0	1	GJAF	
O=C(O)CC[C@@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587499484	JRCURFYCIGJYKW-QFIPXVFZSA-N	384.859	4.944	0	1	GJAF	
CCC[C@H](C)CN1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587583546	SSNBWKJDMMHOHX-UWJYYQICSA-N	395.499	4.625	0	1	GJAF	
COc1ccc2c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c2c1	587591350	VKMXIMQRBJTHNW-OFNKIYASSA-N	387.391	4.585	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCC2CC2)cc1	587593263	KYQORSSSNSTTHK-URXFXBBRSA-N	388.419	4.884	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)cnc2Cl)N1	587703868	HQZQXJUAYMLLCZ-WJWGPLDTSA-N	390.083	4.914	0	1	GJAF	
CCOC(=O)[C@@H]1CCC[C@H]([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)C1	587800690	YGVXXUQMIYYVPF-XJQUKVTJSA-N	398.316	4.533	0	1	GJAF	
CC[C@]1([C@H]2CCOC(C)(C)C2)N[C@H](C)Cc2cc(Br)c(F)cc21	587832526	KMVGEXUHXMFIIJ-SPKLELGKSA-N	384.333	4.933	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cc1c[nH]c2ccccc12	587863688	QZPNSECBGMKUNY-UHFFFAOYSA-N	399.372	4.942	0	1	GJAF	
COc1cc2c(cc1OC)[C@](C)(c1ccc3cc(O)ccc3c1)N(C)[C@H](C)C2	962578053	ZVTQQBZCOZVXBA-MYYSRTQBSA-N	377.484	4.703	0	1	GJAF	
Cc1ccnc2c1CCN[C@@]2(C)c1ccc(C(F)(F)F)cc1Br	963078874	ZSHCNZYVMCALBU-INIZCTEOSA-N	385.227	4.581	0	1	GJAF	
Fc1ccc(NNC2=CCC[C@@]3(C2)c2ccc(F)cc2C[C@@H]2CCCN23)cc1	963100914	LCDXUYZIWUBCFP-JTHBVZDNSA-N	381.470	4.865	0	1	GJAF	
O=C(C[C@]1(C(F)(F)C(F)(F)F)NCCc2cc(Cl)ccc21)c1ccco1	963381214	RWXXTVFSCBVVBA-HNNXBMFYSA-N	393.739	4.745	0	1	GJAF	
O=C(O)CC[C@H]1CCc2cc(-c3cc(OC(F)(F)F)ccc3F)ccc2O1	1772569828	KQNFDFQXGLAIFE-CYBMUJFWSA-N	384.325	4.950	0	1	GJAF	
CCOc1cc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](C)OCC3)ccc1CC	1772579662	XZGAUWDIDBKXNR-QGZVFWFLSA-N	391.515	4.843	0	1	GJAF	
COc1ccc([C@H]2O[C@H](CCc3ccccc3)CC3=C2C(=O)OC(C)(C)O3)cc1	72138641	OOHLAKRSBDGQSK-DENIHFKCSA-N	394.467	4.722	0	3	GJAF	
O=C(c1cccs1)N(C(=S)OCCOc1ccccc1)c1ccccc1	1655251	BDBFBFJSXFQEGB-UHFFFAOYSA-N	383.494	4.775	0	1	GJAF	
CCCN(CC)c1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12	13445123	DQGDZEUNRXBJTK-UHFFFAOYSA-N	378.307	4.882	0	1	GJAF	
COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1[C@@H](c1cccc(C)c1)O2	13976510	JRZWVYSKNVMDLP-JOCHJYFZSA-N	395.480	4.524	0	1	GJAF	
CN(C)C(=O)C[C@]1(O)CCC[C@H](/C=C/[C@H](F)CCCCc2ccccc2)C1	27563736	IOBHCKLJWUGODE-ZMYMWAMOSA-N	375.528	4.693	0	1	GJAF	
CN(C(=S)NCc1cn(C(=O)OC(C)(C)C)c2ccccc12)c1ccccc1	38189739	AQYHSSMJFUGKDD-UHFFFAOYSA-N	395.528	4.935	0	1	GJAF	
C[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(Br)nnc21	39247017	VUCWPORAJVYUHK-SNVBAGLBSA-N	387.668	4.595	0	1	GJAF	
Cc1cccc(CC(=N)NCCCCCCNC(=N)Cc2cccc(C)c2)c1	45334880	PVIJOOXBXXANDL-UHFFFAOYSA-N	378.564	4.783	0	1	GJAF	
CC(C)CNC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12	45366729	RHNLVGHNUAPSRA-ZDUSSCGKSA-N	380.332	4.551	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c2c1	64513798	PEDJHCMYIVIMPX-UHFFFAOYSA-N	380.444	4.830	0	1	GJAF	
COc1ccc(-c2csc(C(=O)Nc3cc4ccccc4cn3)n2)cc1OC	66065990	CRMBFVQUFDMGMW-UHFFFAOYSA-N	391.452	4.628	0	1	GJAF	
CCN(Cc1coc(-c2cc(OC)c(OC)c(OC)c2)n1)c1cccc(C)c1	72101826	FCELKFOIKYHESL-UHFFFAOYSA-N	382.460	4.702	0	1	GJAF	
O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1	101098574	OWFWWRUQOVWLAN-OURMSLFWSA-N	386.511	4.784	0	1	GJAF	
C[C@H](OC(=O)COc1ccc(Cl)cc1Cl)P1(=O)OCC(C)(C)CO1	103174187	KRNHZTJPBBARJS-SNVBAGLBSA-N	397.191	4.528	0	1	GJAF	
Cc1ccc(C[S@](=O)Cc2ccc(C(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)o2)cc1	169293864	XLVUKCDHZGQRQW-AYTWKWFWSA-N	387.545	4.591	0	1	GJAF	
COc1ccc([C@H](Cc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1	169317894	KQCHAOJJNCGEEG-VWLOTQADSA-N	378.560	4.929	0	1	GJAF	
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4C=C(O)[C@@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@]12C	169370358	QSCGAVYHYGPGTM-HAOXOLHUSA-N	384.564	4.512	0	1	GJAF	
C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2s1	203878033	MWZLPHYVHKHONG-LBPRGKRZSA-N	390.468	4.593	0	1	GJAF	
COCOc1cc(OCOC)c2c(c1)O[C@@H](C[C@H](C)CCC=C(C)C)CC2=O	299824894	DZNYVGLNLFUTHO-AEFFLSMTSA-N	392.492	4.758	0	1	GJAF	
Cc1ccccc1C(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	299834566	ZAOPPWUWMAZZDR-UHFFFAOYSA-N	391.311	4.584	0	1	GJAF	
Ic1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586884940	RSHSJDOMHCEVEI-ORMQQPANSA-N	378.257	4.635	0	1	GJAF	
COC(=O)c1ccnc2nc(-c3c(-n4cccc4)sc4c3[C@@H](C)CCC4)[nH]c12	587031175	PEPZOWGIIOAXPC-LBPRGKRZSA-N	392.484	4.704	0	1	GJAF	
Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cccc(C(C)(C)C)c4[nH]3)cc12	587036998	CTFTWVSITNTJOB-GFCCVEGCSA-N	395.532	4.608	0	1	GJAF	
Nc1ncnc2[nH]c(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)nc12	587073205	GRKCYVVJDNSYKP-VBKFSLOCSA-N	375.863	4.762	0	1	GJAF	
CCOc1ccccc1[C@](N)(c1nc2ccc(OC(C)C)cc2[nH]1)C(F)(F)F	587091498	DUEDSCUJWKHLIB-IBGZPJMESA-N	393.409	4.513	0	1	GJAF	
O=C1CCc2cc3nc([C@H](Nc4ccccc4)c4ccccc4F)[nH]c3cc2N1	587150497	SCKKZMIXOSZPCN-JOCHJYFZSA-N	386.430	4.788	0	1	GJAF	
Cc1nc2[nH]c(-c3cccnc3NCc3ccccc3)nc2cc1Br	587229996	PMIGKMPYCXHZAJ-UHFFFAOYSA-N	394.276	4.703	0	1	GJAF	
COc1ccc2c(c1)CC[C@@](N)(c1nc3ccc(Oc4ccccc4)cc3[nH]1)C2	587247253	NRWRVUDYPIIWRC-DEOSSOPVSA-N	385.467	4.707	0	1	GJAF	
C[C@@]1(c2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587361410	YITTYCQWCPCYQJ-GMAHTHKFSA-N	392.382	4.534	0	1	GJAF	
CC[C@H](C)CN(C)c1ccc(F)cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587426973	FRUNFJZFSWDROJ-PIPLOTLNSA-N	383.463	4.805	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cn(CCC)nc1C(F)(F)F)CC2=O	587464947	ZRXGVKCWGLOVSL-INIZCTEOSA-N	382.382	4.677	0	1	GJAF	
COC(=O)c1cccc2c1c([C@H]1CC(=O)c3ccc4c(c3O1)CCCC4)cn2C	587516919	XGQYZVRCHXSAKR-OAQYLSRUSA-N	389.451	4.550	0	1	GJAF	
Cn1cc(-c2cc3ccccn3c2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cn1	587518481	JEEINIDGERFFOC-QHCPKHFHSA-N	397.478	4.925	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc2cc(O)ccc2c1	587608959	NMJQWVVJEPHDLN-URXFXBBRSA-N	384.387	4.954	0	1	GJAF	
FC(F)(F)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1ccccn1	587622165	ZGAMAZTUKKVLLE-UHFFFAOYSA-N	381.155	4.888	0	1	GJAF	
COc1cc(Cl)ccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587693912	FXNXKCZMIPUJJY-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
CC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)ccc2O1	587732607	NGPHPYZVIAHXRX-OVWNDWIMSA-N	392.243	4.801	0	1	GJAF	
COc1cccc2c1CC[C@]1(C2)N[C@H](C)Cc2cc(Br)c(F)cc21	587804569	BHEGLOHMWFERKL-MPBGBICISA-N	390.296	4.515	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(Cl)cs1	587864981	XJMRTWFLCQAXES-UHFFFAOYSA-N	386.782	4.981	0	1	GJAF	
c1ccc(-c2cccc(Cc3nc4ccc(CN5CCOCC5)cc4[nH]3)c2)cc1	587960477	CSWRSBFZTJBGJC-UHFFFAOYSA-N	383.495	4.653	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](C)(c1cscc1Br)N(C)[C@@H](C)C2	962621485	GZWQLIQSSBOWSE-BBATYDOGSA-N	396.350	4.668	0	1	GJAF	
Cc1cc(=N)[nH]c2cc(-c3ccc(OCc4cccc(F)c4)c(CN)c3)ccc12	1857545687	OFILAIVNMQASOR-UHFFFAOYSA-N	387.458	4.800	0	1	GJAF	
CCCC=C1OC(=O)C2=C[C@H]3CC[C@@]12[C@]1(OC(=O)C2=C1CCC=C2)[C@@H]3C(C)C	2356781730	BSZGLQXKLRCULB-STWMFMCASA-N	380.484	4.778	0	1	GJAF	
CC[C@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(F)cc1Cl	775756	LQNNLKSTJVUZIO-NHYWBVRUSA-N	396.890	4.568	0	1	GJAF	
CCOc1ccc(Nc2cc(C(=O)NCc3cccnc3)c3ccccc3n2)cc1	4910563	RXDRFDCBNRTOAK-UHFFFAOYSA-N	398.466	4.702	0	1	GJAF	
O=C(N[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)NC1)c1ccc(F)cc1	26397426	KKAXWZXIYUIQCI-GOTSBHOMSA-N	388.486	4.508	0	1	GJAF	
C[C@H](CCc1ccc(OCc2ccccc2)cc1)NC[C@@H](O)c1ccccc1	34324628	WFCQJMDSCDIKAH-CJFMBICVSA-N	375.512	4.910	0	1	GJAF	
CC(C)(C)Oc1c(Cl)cc2c(c1Cl)O[C@@H](C(F)(F)F)C(C(=O)O)=C2	66251185	MRIWPBYTIDFBLK-GFCCVEGCSA-N	385.165	4.962	0	1	GJAF	
CC(=O)Nc1nc2ccc(-c3ccnc(OCc4cccc(C)c4)n3)cc2s1	71318320	XTMYKBNYKBZVLQ-UHFFFAOYSA-N	390.468	4.599	0	1	GJAF	
Cc1ccc(CNc2ncnc3c2nc(-c2ccccc2)n3C[C@H]2CCCO2)cc1	82179071	RRSGCTFJWHMKHK-HXUWFJFHSA-N	399.498	4.593	0	1	GJAF	
Nc1ncnn2c(C3CCC3)nc(-c3ccc(Oc4c(F)cccc4F)cc3)c12	96168307	MVGRRPPHOZQPOS-UHFFFAOYSA-N	393.397	4.712	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)[C@@H]1C(=O)N2c3ccccc3Oc3cccc1c32	96178939	AAYPZLOEOKAQDK-GOSISDBHSA-N	376.799	4.846	0	1	GJAF	
CCC(=O)Nc1cc(CNc2cc(C)nn2-c2ccccc2)cc(Cl)c1O	96913620	CAVVRSKXQVKPIQ-UHFFFAOYSA-N	384.867	4.500	0	1	GJAF	
O=C(c1ccc(Oc2ncccc2[C@@H]2CC[C@H](O)C2)cc1)c1nc2ccccc2[nH]1	139504124	TUAVGKFIHWNWGL-SJORKVTESA-N	399.450	4.610	0	1	GJAF	
COc1cc(C(=O)O[C@H]2C/C(C)=C/CC[C@](C)(O)/C=C\[C@@H]2C(C)C)ccc1O	238778988	AXMOKBGJJAVUOP-QXDVVRQJSA-N	388.504	4.636	0	1	GJAF	
CC(C)COc1cccc2occ(Cc3coc4ccccc4c3=O)c(=O)c12	299831195	XZWSZYFWJSFFFW-UHFFFAOYSA-N	376.408	4.525	0	1	GJAF	
CC[C@H]1CCCCN1c1nc(N[C@H](C)CC)nc(Oc2ccc(OC)cc2)n1	299883329	RDTIMCWYVVPNMI-CVEARBPZSA-N	385.512	4.652	0	1	GJAF	
CCCC(Br)(CCC)c1nc2cc(Br)cnc2[nH]1	586970446	DWRGXMFTCIHBGZ-UHFFFAOYSA-N	375.108	4.911	0	1	GJAF	
CS(=O)(=O)c1ccc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2c1	587062073	BBTSGRREJISXKH-UHFFFAOYSA-N	396.899	4.878	0	1	GJAF	
O=C(Nc1ccccc1)c1ccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1	587244571	PRFUXKBRODPKCU-UHFFFAOYSA-N	393.349	4.804	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(Br)ccc1Cl)O2	587378213	SNDFOJMGOROAFW-KRWDZBQOSA-N	380.669	4.874	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC[C@H]3CCCO3)cc1)CC2=O	587484940	IQFYQDLGRZABQO-VGOFRKELSA-N	382.456	4.609	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(-n2cccc2)c1	587577526	OATJTHYCGWVOHE-URXFXBBRSA-N	383.403	4.886	0	1	GJAF	
Nc1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)cc1	587581033	USNORKOJGMBNSH-XUZZJYLKSA-N	399.402	4.937	0	1	GJAF	
CC(C)(C)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)C(F)(F)F	587622047	VLUQWHQQVJHVPX-UHFFFAOYSA-N	388.187	4.849	0	1	GJAF	
Cc1nn(C(C)(C)C)c(C)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587758585	QVSRQOXCXDJLCZ-MLCYQJTMSA-N	394.332	4.780	0	1	GJAF	
CC(C)n1nc(C2CC2)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587767288	XYHBSLNGKBBQLF-NSPYISDASA-N	392.316	4.867	0	1	GJAF	
COc1ccc(OC)c(-c2nc3cc(Cl)cc(Br)c3[nH]2)c1OC	587794590	NHZJHTWAOVGUEQ-UHFFFAOYSA-N	397.656	4.672	0	1	GJAF	
CCOCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587812447	ZHMGPADHRSDNQR-HXPMCKFVSA-N	394.284	4.585	0	1	GJAF	
CC(=O)N1N=C(c2ccncc2)C[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12	1857629596	KKYFNMNJTGCMDZ-QFIPXVFZSA-N	380.451	4.928	0	1	GJAF	
COc1ccccc1-c1cc(Oc2ccccc2)ccc1COC1CN(C#N)C1	1911572613	AESXPEFWGXSXMN-UHFFFAOYSA-N	386.451	4.836	0	1	GJAF	
O=C(Nc1cccnc1SC[C@H]1CCCN2CCCC[C@@H]12)c1ccsc1	2356762817	WGWOYPOCDLSKKG-QAPCUYQASA-N	387.574	4.752	0	1	GJAF	
N[C@@H](CCc1ccccc1)c1csc(Nc2ccc(C(F)(F)F)cn2)n1	61898426	UCPRIVLLKPPYLN-AWEZNQCLSA-N	378.423	4.933	0	3	GJAF	
COc1ccccc1-c1cc(NC(C)=O)c2ncc(-c3ccc(F)cc3)n2c1	61925681	BHBISECFKUMWHY-UHFFFAOYSA-N	375.403	4.774	0	3	GJAF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Sc1c[nH]c2ccccc12	2539035	RPVOJQNEZKMSTH-SFHVURJKSA-N	396.512	4.923	0	1	GJAF	
CN(C)c1ccc(C(=O)Nc2nc(-c3nc4ccccc4s3)cs2)cc1	4134716	SVBULAPZISQNAS-UHFFFAOYSA-N	380.498	4.738	0	1	GJAF	
Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(C#N)c2)C1	8623935	MKNXAQVNVMRAHG-DNQXCXABSA-N	382.511	4.622	0	1	GJAF	biogenic
COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2)c1	10773926	AJYIVEPAKGLEQL-UHFFFAOYSA-N	380.831	4.853	0	1	GJAF	
CCC[C@H](CO)Nc1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12	13553448	YDGGOGPZPVJWNE-CYBMUJFWSA-N	393.318	4.823	0	1	GJAF	
CCCCCC(=O)OC[C@]1(CO)C/C(=C/CC(CC(C)C)CC(C)C)C(=O)O1	13683984	OZIFHSVKNRRXGM-WNBZBHRJSA-N	396.568	4.813	0	1	GJAF	
CCN(CC)C(=O)/C=C(\C)c1ccc(O[C@@H](C)c2ccccc2)c(C(=O)O)c1	13782695	XMQHPUOEXQMLGR-ZQHZRZASSA-N	381.472	4.797	0	1	GJAF	
CN(CCN1CCN(c2cccc(Cl)c2)C1=O)Cc1cc2ccccc2s1	43014822	LOCFLSUOTBZXEU-UHFFFAOYSA-N	399.947	4.929	0	1	GJAF	
COc1cc(Oc2ccc(Cl)cc2Cl)ccc1C[C@H]1SC(=O)NC1=O	45356013	LKSQVJZAABFMRR-OAHLLOKOSA-N	398.267	4.688	0	1	GJAF	
C[S@@](=O)c1ccc(C2=NC(c3ccncc3)=C(c3ccc(F)cc3)C2)cc1	52617566	SCJXLWXPQSIXOF-MHZLTWQESA-N	376.456	4.719	0	1	GJAF	
O=C(Nc1ccc([C@@H]2CCNC2)cc1)OCCc1ccc(C(F)(F)F)cc1	72316891	ZIHJDICAGOGELF-MRXNPFEDSA-N	378.394	4.574	0	1	GJAF	
OCc1ccc(-c2nccc3[nH]nc(-c4cccc(OC(F)(F)F)c4)c23)cc1	82078738	PJQLJJOUNBXVOL-UHFFFAOYSA-N	385.345	4.683	0	1	GJAF	
COc1ccc(Cc2nn3c(O)c(Cl)c(C)nc3c2-c2ccccc2)cc1	101893999	NJLRYVYAPZDCHO-UHFFFAOYSA-N	379.847	4.663	0	1	GJAF	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccs2)C2=C(O)CCCC2=N1	104003977	LDEMAVYVNUKMNO-HXUWFJFHSA-N	379.485	4.898	0	1	GJAF	
COc1ccc(-c2cnc3snc(NC(=O)[C@@H]4CC=CCC4)c3c2)cc1OC	299822255	PFMPYKBTCQRDLS-CYBMUJFWSA-N	395.484	4.670	0	1	GJAF	
Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1Cl	481981910	DXEPHVMGOMPNPS-UHFFFAOYSA-N	393.796	4.783	0	1	GJAF	
Oc1cccc(CCCCc2nc3cc(Br)c(F)c(F)c3[nH]2)c1	586896809	YRKDYGGHRKILFY-UHFFFAOYSA-N	381.220	4.875	0	1	GJAF	
Cc1cccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc12	587007147	YEROJSHRWMGPEG-UHFFFAOYSA-N	394.272	4.511	0	1	GJAF	
Fc1cc(Br)c2[nH]c(Cc3csc(-c4ccco4)n3)nc2c1	587016700	BTPDIPPEUWRCNY-UHFFFAOYSA-N	378.226	4.772	0	1	GJAF	
Cc1ccnc2[nH]c(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)nc12	587072393	VNPKBWCEJYZUCD-HNNXBMFYSA-N	386.883	4.728	0	1	GJAF	
COc1ccc(C(=O)c2ccccc2-c2nc3cc(OC)c(F)cc3[nH]2)cc1F	587144501	NDFPMVRVIXZGTN-UHFFFAOYSA-N	394.377	4.756	0	1	GJAF	
COC1CCN(C(=O)Nc2cccc(-c3cc4c5c(cccc5n3)CC4)c2)CC1	587211362	DDETVKWMJOAIHE-UHFFFAOYSA-N	387.483	4.643	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H](c1nc2cc(C(F)(F)F)ncc2[nH]1)C1CCCC1	587226051	OIHZOYGXBVVEEE-AWEZNQCLSA-N	384.402	4.733	0	1	GJAF	
Cc1cc(Br)c2[nH]c([C@H]3CCC[C@H]3NC(=O)OC(C)(C)C)nc2c1	587233311	LSZZUHVZKMQQJF-WCQYABFASA-N	394.313	4.795	0	1	GJAF	
C[C@@]1(c2ccc(Cl)nc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331777	PRQPINIYTWKUCD-FPOVZHCZSA-N	383.806	4.854	0	1	GJAF	
CC(C)[C@]1(c2ccncc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587339733	QWJMESMRNCSNGD-FYYLOGMGSA-N	377.415	4.837	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCOc3ccccc32)[C@@H]1c1ccc(F)cc1	587360712	VXWSURKVPTXUMM-ISKFKSNPSA-N	390.410	4.958	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(Cl)cc1C(=O)OC)CC2=O	587462029	MMFWCKODBOWNCE-OAQYLSRUSA-N	388.847	4.665	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)cc1F)CC2=O	587465114	ATPLUKWEKJVTNW-KRWDZBQOSA-N	379.225	4.953	0	1	GJAF	
O=C1C[C@@H](c2ccccc2OC[C@H]2CCCO2)Oc2c1ccc1c2CCCC1	587530583	DOLYXJUKZUGORT-HXOBKFHXSA-N	378.468	4.830	0	1	GJAF	
CCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F	587559054	VOBZRKVDUXPRQE-NFBKMPQASA-N	394.398	4.807	0	1	GJAF	
CCc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC	587597716	ZXIPDTQVGPBPRL-REWPJTCUSA-N	376.408	4.666	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(Cc3ccc(Cl)cc3C2)N1	587702149	VOTSIWPOMVFGBT-MLCYQJTMSA-N	380.688	4.770	0	1	GJAF	
COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F	587725103	NKDVHLQMUPXFGR-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C	587807131	LMINDIGXFPNQFE-HXPMCKFVSA-N	378.285	4.837	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc3cccc(O)c3o2)N1	587828933	PBEWTOREUZBITH-OVWNDWIMSA-N	390.252	4.838	0	1	GJAF	
CCc1ccc2c(c1)[C@@]1(CCO2)N[C@H](C)Cc2cc(Br)c(F)cc21	587832231	AXYNZHNQCUEVBN-ODXCJYRJSA-N	390.296	4.711	0	1	GJAF	
O=C(O)CCc1ccc(-c2ccccc2)n1NCc1ccccc1Br	587940929	ODFKPVUTAXEXGF-UHFFFAOYSA-N	399.288	4.679	0	1	GJAF	
CN1CCN(c2ccc3nc(Cc4ccccc4Oc4ccccc4)[nH]c3c2)CC1	587949256	CVWDUYBTPJEKHL-UHFFFAOYSA-N	398.510	4.698	0	1	GJAF	
COc1cc(Br)cc2cc(-c3cn4nc(SC)sc4n3)oc12	653765524	IIXJDRILHGXWAB-UHFFFAOYSA-N	396.291	4.697	0	1	GJAF	
Oc1cccc([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)c1Cl	962637970	KHJDAZIAQQZDIX-DVECYGJZSA-N	390.914	4.882	0	1	GJAF	
O=C([C@H]1Cc2ccccc2[C@@](c2cc(F)cc(F)c2)(C2CCC2)N1)C(F)(F)F	962728085	CAFITJFQHZOAOL-QUCCMNQESA-N	395.371	4.654	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(Cl)nc(Cl)nc2Cl)N1	962947460	NGVGQDGQGJSJJF-RTHLEPHNSA-N	381.694	4.932	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1cc(=O)c(OCc2ccccc2)co1	963242354	PICCEWGYJVPBDI-IQGLISFBSA-N	389.495	4.965	0	1	GJAF	
COC[C@@]1(c2cccc(Cl)c2F)c2cccc(Br)c2CCN1C	963279690	IUKCLCZLOLYYGY-SFHVURJKSA-N	398.703	4.620	0	1	GJAF	
CCO[C@]1(C)C[C@@]23C[C@H]1C=C[C@@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3O	2356579621	GQHCSJOBZKAURE-XVWXSMLTSA-N	390.564	4.504	0	1	GJAF	
O=C(NCCc1c[nH]c2ccccc12)c1nc(C(F)(F)F)[nH]c1-c1ccccc1	95571062	UALHLDMKSRPMKB-UHFFFAOYSA-N	398.388	4.549	0	3	GJAF	
Cc1nn(-c2ccccc2)c2c1[C@H](c1cc3ccccc3nc1Cl)NC(=O)N2	6041480	HPPCPJTYMWZFMQ-SFHVURJKSA-N	389.846	4.607	0	1	GJAF	
CC(=O)Oc1c(C/C=C(\C)CCC=C(C)C)c(O)cc2c1C[C@@H](O)C(C)(C)O2	15120509	CMOJENHVYXFYHS-XISXUPMFSA-N	388.504	4.627	0	1	GJAF	
CCOC(=O)c1nc2ccc(SC3CCCCC3)cn2c1Br	45228913	QXGSZLSWYAJWMS-UHFFFAOYSA-N	383.311	4.698	0	1	GJAF	
Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-n2cccn2)c1	45334370	IIYFRQNZGWWAJR-UHFFFAOYSA-N	380.757	4.500	0	1	GJAF	
COc1ccc(C(SC[C@H](N)C(C)=O)(c2ccccc2)c2ccccc2)cc1	82149217	SBNALJUBCMIKIB-QHCPKHFHSA-N	391.536	4.637	0	1	GJAF	
COc1ccc(-n2c(-c3ccccc3)cs/c2=N\C(=N)c2ccccn2)cc1	101588689	ZPHFRMVRGXDYHZ-RDUAFVIISA-N	386.480	4.536	0	1	GJAF	
COc1ccccc1[C@@H]1C2=C(O)CC(C)(C)CC2=Nc2nc(C(F)(F)F)nn21	103538816	LKHSVMRYWCMJRM-OAHLLOKOSA-N	392.381	4.613	0	1	GJAF	
CCOc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4O)no2)cc1C(F)(F)F	116109915	POUNIPQQQNJNCO-INIZCTEOSA-N	390.361	4.801	0	1	GJAF	
CC1(C)CC(=O)[C@H]2C(=Nc3nc4c(c(N)c3[C@@H]2c2ccc(F)cc2)CCCC4)C1	169720978	XPKDUOSYAVSWLD-WOJBJXKFSA-N	391.490	4.905	0	1	GJAF	
CCCC[C@@H]1CN2[C@H](c3ccc(Br)cc3)[C@H](C)CC[C@@H]2C(=O)O1	253947007	DGYXEKWZWITCNQ-PILAGYSTSA-N	380.326	4.706	0	1	GJAF	
COc1cc(/C=C\c2nc3cccc(C(N)=O)c3[nH]2)cc(Cl)c1OCC(C)C	587046741	LBANYQJVIUPCNI-FPLPWBNLSA-N	399.878	4.529	0	1	GJAF	
Fc1ccc(/C=C/c2nc3ccc(I)cc3[nH]2)c(F)c1	587149039	LOVMIVRRTBORCC-QHHAFSJGSA-N	382.151	4.616	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(Br)c(Cl)c1)O2	587378638	WLVVPGMMMXGIMO-KRWDZBQOSA-N	380.669	4.874	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3cccc(CC(=O)O)c3)cc1)O2	587410231	ZAGFYNRRVORDFZ-QFIPXVFZSA-N	387.435	4.578	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C(C)(C)C1	587517097	GWVOEPJLQSZNBP-XMMPIXPASA-N	399.531	4.936	0	1	GJAF	
Cc1cccc2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(O)nc12	587585551	FYZYVOBESMHVIQ-AUSIDOKSSA-N	399.402	4.657	0	1	GJAF	
Cc1cccc2c1OCCC[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21	587832335	BKDLCUZTHSMBNM-ZUOKHONESA-N	390.296	4.847	0	1	GJAF	
CSc1ccc(C(=O)[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587841472	AZKDFFFWROSQID-DYZYQPBXSA-N	394.309	4.768	0	1	GJAF	
COc1ccc([C@@H](O)[C@@H](C)c2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1	587937216	OOYBUQLALVDTBS-MWTRTKDXSA-N	388.467	4.988	0	1	GJAF	
CC(=O)SCc1cc(O)n(-c2ccc(-c3cccc(F)c3)c(F)c2)c1O	587945371	NAOOVQQWTYJHGY-UHFFFAOYSA-N	375.396	4.613	0	1	GJAF	
Cc1cc(C)c(C(=O)n2nc(OCCN3CCCCC3)c3ccccc32)c(C)c1	1857571848	XJMUJUCYSZCXIU-UHFFFAOYSA-N	391.515	4.515	0	1	GJAF	
C[C@@H]1C[C@H](c2ccc(C(F)(F)F)c3ncccc23)CN(C(=O)NC2CC2)C1	1857764881	DBBWIDAPCWHNHG-OLZOCXBDSA-N	377.410	4.551	0	1	GJAF	
COc1ccc([C@H]2CC(=O)c3c(OC)cc(OC)c(CC=C(C)C)c3O2)cc1O	2356759234	UXCYCLZPAIYCPU-LJQANCHMSA-N	398.455	4.633	0	1	GJAF	
C[C@H]1[C@@H]2Cc3cc(Br)c(O)cc3[C@@]1(C)CCN2Cc1ccccc1	26816985	NSACQIZSURMXBW-JBYOLUDKSA-N	386.333	4.879	0	1	GJAF	
C[C@]12CC[C@H](S)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	27525227	UFWSBWXITPTLQX-CESUGQOBSA-N	390.589	4.542	0	1	GJAF	
O=C(O)CC1=C(c2ccc(Cl)cc2)N=C(S)N[C@@H]1c1ccc(Cl)cc1	29465132	ZPDLAGGARPQMGQ-MRXNPFEDSA-N	393.295	4.810	0	1	GJAF	
CCCCN(CC)c1nc(C)nc2c(-c3c(C)cc(OC)cc3C)c(C)nn12	42887833	PJPVUAHUDDHUDN-UHFFFAOYSA-N	381.524	4.660	0	1	GJAF	
O=C1CC(c2ccccc2)(c2ccccc2)OC(=O)[C@H]1SCc1ccccc1	61959294	YZULKKFQUIFULV-QFIPXVFZSA-N	388.488	4.748	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@@H](c1c[nH]c2cc(F)ccc12)N(O)Cc1ccccc1	71333511	VRKRJDOPGUJFGB-FQEVSTJZSA-N	399.466	4.764	0	1	GJAF	
CC(=O)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1	71341915	MUZLANQKAWPCBM-UHFFFAOYSA-N	386.536	4.753	0	1	GJAF	
CC(C)CCC(=O)N[C@@H](C(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(C)C	95575072	VEFOJMOTRHRECP-OAQYLSRUSA-N	392.971	4.623	0	1	GJAF	
Fc1cccc(CN2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(/C=C/c3ccccc3)cc2)c1	100108001	DUWAUMJQFFNXKK-JSYBXRIDSA-N	384.498	4.936	0	1	GJAF	
O=S1(=O)C2=C(O)C[C@@H](c3ccc(Cl)cc3)CC2=Nc2ccc(F)cc21	100796293	BIECQVKNKYITLA-NSHDSACASA-N	377.824	4.686	0	1	GJAF	
Cc1cnc2nc1-c1cccc(c1)OCC/C=C\CN(C)Cc1cccc(c1)N2	137313408	RPAYUDDKBDJILL-ARJAWSKDSA-N	386.499	4.966	0	1	GJAF	
CCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CO)cs2)cc1	140808579	DZTRHLLXMPGXQW-UHFFFAOYSA-N	395.528	4.842	0	1	GJAF	
O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)C1CCC(F)(F)CC1	147011247	SNZPJJGWZVHWQJ-UHFFFAOYSA-N	395.413	4.870	0	1	GJAF	
Cc1ncc(C)n2nc(-c3ccn4cc(-c5cccc(C6CC6)c5)nc4c3)nc12	149267852	BYMOWCJQUYXECZ-UHFFFAOYSA-N	380.455	4.600	0	1	GJAF	
COCOc1cc(OCOC)c2c(c1)O[C@H](C[C@H](C)CCC=C(C)C)CC2=O	299824898	DZNYVGLNLFUTHO-SJLPKXTDSA-N	392.492	4.758	0	1	GJAF	
C[P@](=O)(c1ccccc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1	473091519	ZFQQMPCFGUPEGA-NDEPHWFRSA-N	388.451	4.607	0	1	GJAF	
O=Cc1ccc(OCc2occc2-c2nc3c(Cl)cnc(Cl)c3[nH]2)cc1	586900070	BDGIRQADCYJKEG-UHFFFAOYSA-N	388.210	4.916	0	1	GJAF	
Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1	587241549	VDUAVPHPHIKGSB-UHFFFAOYSA-N	384.443	4.754	0	1	GJAF	
COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1F	587333983	OJVJOWZNUUGRKQ-GMAHTHKFSA-N	396.389	4.953	0	1	GJAF	
C/C=C\COc1ccc(CC[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587440964	CCVGJMDCRYAFCN-VVGABWICSA-N	378.468	4.789	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC(F)(F)F)cc1)CC2=O	587459701	FMOVTPFYZYOTDT-SFHVURJKSA-N	380.362	4.992	0	1	GJAF	
O=C1C[C@@H](c2cc(OCc3ccccc3)no2)Oc2c1ccc1c2CCCC1	587524866	KSTNYIZEYHYPSB-FQEVSTJZSA-N	375.424	4.839	0	1	GJAF	
CCOC(=O)c1oc2c(c1C)[C@]1(CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587532670	MXAFPARFQYQAGL-DEOSSOPVSA-N	394.467	4.841	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCSc1ccc(F)cc12	587572263	USYLLFQFLAHIQU-DENIHFKCSA-N	394.423	4.884	0	1	GJAF	
CCOc1ccc(C)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587598828	VLKXSBKSQLZDBN-NFBKMPQASA-N	376.408	4.802	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12Cc1cccc3cccc2c13	587605205	YDNVHEQZJDAPAG-WIOPSUGQSA-N	380.399	4.959	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1-c1nc2cc(C(F)(F)F)ccc2s1	587652213	YNPQGVAXSHFGPL-UHFFFAOYSA-N	381.766	4.668	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(O)cc2Cl)N1	587695968	OMMDIYUSLSEDQO-XYZCENFISA-N	384.676	4.745	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)c2ccccc2F)N1	587726818	LBFOTYOVPMNIIX-WLRWDXFRSA-N	394.259	4.750	0	1	GJAF	
CCc1ccc(OC)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587804470	BIGJEKSUGWCPMJ-WLRWDXFRSA-N	378.285	4.783	0	1	GJAF	
COC(=O)c1ccc(C)c(-n2nc(-c3ccccc3C(F)(F)F)cc2OC)c1	587862800	KAECQAJFFWDHGW-UHFFFAOYSA-N	390.361	4.662	0	1	GJAF	
Cc1cc(OC(C)(C)C)n(-c2cnc3cc(Br)ccc3c2)c1O	587941838	WUCZPIYYDSJGRI-UHFFFAOYSA-N	375.266	4.979	0	1	GJAF	
c1ccc(O[C@@H]2CCCN(c3nc(-c4cccnc4)nc4ccccc34)C2)cc1	733304076	WVMAGUMOQGLWNQ-HXUWFJFHSA-N	382.467	4.740	0	1	GJAF	
Cc1nn2c3ccccc3n(C)c2c1[C@]1(C)NCCc2c(Cl)cc(Cl)cc21	963105450	JNGYSLNIEFTLLO-OAQYLSRUSA-N	399.325	4.850	0	1	GJAF	
Clc1ccc(C[C@H]2COC[C@@H]2Cc2ccc3c(c2)OCCO3)cc1Cl	1772585000	NUKNTDYJFHEDOK-HOTGVXAUSA-N	379.283	4.812	0	1	GJAF	
CO[C@@H](c1ccn(S(=O)(=O)c2ccccc2)c1)c1ccc(Cl)cc1Cl	6483174	NPCPFBYKDSJRMQ-SFHVURJKSA-N	396.295	4.768	0	1	GJAF	
COc1ccc2nc(/C=C/[C@@H]3c4ccccc4C[C@H]4C(=O)O[C@H](C)[C@@H]34)ccc2c1	28823255	OLSUUWSGNPUGLF-SIZVABSNSA-N	385.463	4.774	0	1	GJAF	
COc1cc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)ccc1OC(C)C	38157807	PBSBPEBXURPARK-UHFFFAOYSA-N	396.443	4.525	0	1	GJAF	
Nc1nc(Nc2ccc(F)c(Cl)c2)c2cc(CCc3ccccc3)[nH]c2n1	40833828	YQKMPOKWRHBWLE-UHFFFAOYSA-N	381.842	4.861	0	1	GJAF	
CC1CCN(c2ncc(C(=O)N[C@H]3CCCC[C@H]3C)c(-c3ccccc3)n2)CC1	82132580	DOJLZJGWKXLZCG-NQIIRXRSSA-N	392.547	4.688	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccccc2F)n1	82159924	LPCXLBHAIDMMMA-UHFFFAOYSA-N	398.526	4.780	0	1	GJAF	
c1ccc(Cn2ccc3c(OC4CCN(c5ccccc5)CC4)ncnc32)cc1	84604491	UPBGIMLLXGLWSK-UHFFFAOYSA-N	384.483	4.527	0	1	GJAF	
CCS(=O)(=O)c1ccc2[nH]c(Oc3cccc(-c4ccccc4)c3)nc2c1	95594622	UJRYNKYFFYGXPW-UHFFFAOYSA-N	378.453	4.816	0	1	GJAF	
Cc1cc(C)cc(CN2C[C@H]3[C@@H](CNc4nc(-c5ccccn5)cs4)[C@H]3C2)c1	101637691	ALFLSQUKTSQRFV-ACDBMABISA-N	390.556	4.612	0	1	GJAF	
CCC(=O)c1ccc(OCCCCOc2ccc(C(=O)O)cc2C)c(C)c1O	169351439	MYVWUBMGTKFSLD-UHFFFAOYSA-N	386.444	4.538	0	1	GJAF	
CC[C@H]1OCCC[C@H]1c1nc2c(Br)ccc(Br)c2[nH]1	586911571	LRQUINFIBWZDGM-LDYMZIIASA-N	388.103	4.761	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(Cl)c(F)c(F)c2[nH]1	586917573	SYKRHMCYAVYBDS-WYRIXSBYSA-N	376.790	4.711	0	1	GJAF	
O=[S@@](CCCc1nc2ccc(Cl)cc2[nH]1)c1ccc(Br)cc1	586958753	ICIJBYFHVUVBFN-QFIPXVFZSA-N	397.725	4.719	0	1	GJAF	
CCCC(Br)(CCC)c1nc2ccnc(Br)c2[nH]1	586971621	VXIBWFRHPIREGZ-UHFFFAOYSA-N	375.108	4.911	0	1	GJAF	
Cc1cc(Br)ccc1-n1cccc1-c1nc2nc(Cl)ncc2[nH]1	586980101	ITBVJNVQMCGZGE-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
Clc1cc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2c(Cl)n1	587002456	GDXXQYWZJGWYEC-UHFFFAOYSA-N	383.036	4.571	0	1	GJAF	
O=C1CCc2cc3nc([C@@H](Nc4ccccc4)c4ccccc4F)[nH]c3cc2N1	587150498	SCKKZMIXOSZPCN-QFIPXVFZSA-N	386.430	4.788	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCCC(=O)O)(c1ccc(F)cc1)CC2=O	587467717	QVEAXFLZIWMENW-QFIPXVFZSA-N	386.419	4.599	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OC3CCOCC3)cc1)CC2=O	587486520	LPVFIQYLALPTNC-XMMPIXPASA-N	396.483	4.783	0	1	GJAF	
CCOC(=O)[C@@H](Cc1ccccc1)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587527138	WFNXDJJPLWDDMR-PXDATVDWSA-N	392.495	4.711	0	1	GJAF	
C[C@]1(c2ccc(O)c(Cl)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542358	IWFSEHPOQXRPMB-GHTZIAJQSA-N	382.799	4.628	0	1	GJAF	
COc1cc(C)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587596466	VSGQJKARAIVWJN-XUZZJYLKSA-N	390.435	4.895	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)cc3c2OCC3)N1	587698361	NYNLVBFNEJMWOB-VVVCHXIZSA-N	396.687	4.800	0	1	GJAF	
CC(=O)[C@@]1(c2cccc(Cl)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587705619	ZAMODPZJOFDIJI-YPMLDQLKSA-N	396.687	4.608	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnccc2C(F)(F)F)N1	587710980	IIYCOQYPNIXYBD-GLEZIHRCSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(F)cc2N(C)C)N1	587726481	IYSJZSAXQXTCKR-WYRIXSBYSA-N	395.291	4.591	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)cc3cccnc23)N1	587737446	ZWGBHPYBLMJAOI-GIGQVBGESA-N	389.243	4.899	0	1	GJAF	
C[C@@H]1CCCN(CC(C)(C)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C1	587760845	MDKZIFSWHDOATC-PJIJBLCYSA-N	397.376	4.922	0	1	GJAF	
CCCCn1nc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C	587763249	IKPDOHWFBNHZSG-BBATYDOGSA-N	380.305	4.517	0	1	GJAF	
CC(=O)c1cccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587815172	KIAMIRUXLQXENH-WLRWDXFRSA-N	376.269	4.589	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CNc1ccccc1	587864303	JLNCZRWMVCQFFL-UHFFFAOYSA-N	389.377	4.720	0	1	GJAF	
CCN(CC)S(=O)(=O)c1ccc2nc(/C=C(/C)CCC=C(C)C)[nH]c2c1	587967396	JICGYIOOUUPEGH-SSZFMOIBSA-N	375.538	4.743	0	1	GJAF	
CCCCc1ccc(-c2nc(C)c(-c3ccnc(NC(N)=S)n3)s2)cc1	653840622	LQLJOHDZEFMRJK-UHFFFAOYSA-N	383.546	4.574	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1ccc(C(F)(F)F)c(F)c1)N(C)[C@@H](C)C2	962574120	SUKDLSCBGTXUDL-BBATYDOGSA-N	383.385	4.828	0	1	GJAF	
c1ccc([C@]2([C@@H]3CCCCN3)c3ccsc3CCN2Cc2cccnc2)cc1	962999942	SRPQFTOXTGRABR-BJKOFHAPSA-N	389.568	4.587	0	1	GJAF	
CC[C@H](C)n1nc(C)c(Cl)c1[C@@H]1NCCc2cnc3c(OC)cccc3c21	963046247	IWEYKGFQRQPXBX-FKIZINRSSA-N	384.911	4.608	0	1	GJAF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@H]2c1nc(Cc2ccccc2)[nH]c1Cl	963114341	STZYPPUSIDIQNC-LAUBAEHRSA-N	381.882	4.903	0	1	GJAF	
NC(=O)c1c(F)ccc(N(Cc2ccc(F)cc2)Cc2ccc(F)cc2)c1F	1857573207	PUINOWYDDBZSRJ-UHFFFAOYSA-N	388.364	4.549	0	1	GJAF	
CCCC(=O)O[C@H]1[C@@H]2[C@H]3CC(C)=CCC[C@@]4(C)OC[C@@H](C)[C@@H](C[C@H]1C)[C@H]2[C@@H]4O3	2356522409	GRBBMLGQMUNLFS-IULDGDKASA-N	390.564	4.909	0	1	GJAF	
C[C@]1(C(=O)Nc2ccccc2)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1	61906159	DWHSPKCWGDJPAH-RUZDIDTESA-N	384.479	4.526	0	3	GJAF	
CCN(CC)C(=O)CC[C@H]1CC[C@]2(CCCN(Cc3ccc(Cl)cc3)C2)O1	96018812	QHHPRIGLOGICMH-UNMCSNQZSA-N	392.971	4.502	0	3	GJAF	
CO[P@@](C)(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1	1643389	ZYBIYCYBPVQLCJ-UZTOHYMASA-N	386.388	4.517	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1	3810796	VSFAEOLUWMPHBZ-QKONGSNMSA-N	392.543	4.539	0	1	GJAF	
COc1ccccc1Nc1cc(C(=O)NCCCOC(C)C)c2ccccc2n1	4911833	AKLSPGPTAXSSNF-UHFFFAOYSA-N	393.487	4.532	0	1	GJAF	
CCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1	26285914	VHQBARXHNQJQJO-UHFFFAOYSA-N	394.540	4.827	0	1	GJAF	
O=C(Nc1ccc(C2CCCCC2)cc1)C1=C(O)C[C@@H](c2ccccc2)NC1=O	29126812	NSKATFCBBVEZFU-FQEVSTJZSA-N	390.483	4.746	0	1	GJAF	in-vivo
O=c1c2ccccc2c(Cc2ccccc2)nn1-c1ccc(Br)cc1	40764061	SUJGNEISJVIGTA-UHFFFAOYSA-N	391.268	4.739	0	1	GJAF	
COc1cc2ncnc(Nc3ccc4nc(-c5ccccc5)[nH]c4c3)c2cc1OC	45194436	OBFKQCOVLGBEFD-UHFFFAOYSA-N	397.438	4.934	0	1	GJAF	
Cc1cc(O)c(-c2ccc([C@@H](C)CN)c(F)c2)c2c1[nH]c(=O)c1sccc12	72317439	RTGGXEUXYBKUPH-NSHDSACASA-N	382.460	4.625	0	1	GJAF	
O=C(CCc1ccc2c(c1)OCO2)C[C@H](O)CCCCCCc1ccccc1	73197873	SRIXRPCMEOZYEY-OAQYLSRUSA-N	382.500	4.861	0	1	GJAF	
CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCCC3)nc2-c2ccccc2F)C1	82151569	VVVQQTKNUQCGRH-DLBZAZTESA-N	396.510	4.534	0	1	GJAF	
C[C@](O)(c1ccccc1)c1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)cc1	95581362	XWOIODNHNDODBG-DEOSSOPVSA-N	384.483	4.502	0	1	GJAF	
CC1=Nc2[nH]ncc2[C@@H](c2ccccc2)[C@@H]1C(=O)Nc1ccc(F)c(Cl)c1	169724252	HVZRBLSNGKQSDS-QZTJIDSGSA-N	382.826	4.695	0	1	GJAF	
Clc1cccc([C@@H]2C[C@H](c3cccc(Br)c3)N=C3N=NNN32)c1	213614092	DKVKDCDQQZZFEI-CABCVRRESA-N	390.672	4.832	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4cc(Cl)ncc4[nH]3)ccc12	586917474	CPGSHWQSHBGBIC-UHFFFAOYSA-N	383.835	4.639	0	1	GJAF	
COc1cc(/C=C\c2nc3ccc(C(=N)N)cc3[nH]2)cc(Cl)c1OCC(C)C	587046316	FVDRKKOCZJYXML-DAXSKMNVSA-N	398.894	4.714	0	1	GJAF	
Cc1cc(Cl)ccc1-n1cccc1-c1nc2cc(OCCN(C)C)ccc2[nH]1	587067222	ZFIMFAAEVXNBHO-UHFFFAOYSA-N	394.906	4.923	0	1	GJAF	
OCc1ccc(-c2cc(Cl)cc(-c3nc4cc5nc(O)[nH]c5cc4[nH]3)c2)cc1	587068002	VUBXCFUZCOUHHD-UHFFFAOYSA-N	390.830	4.625	0	1	GJAF	
C[C@]1(c2cccc3ncoc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587344983	HZFYUSJFUBNXIT-NFBKMPQASA-N	389.382	4.947	0	1	GJAF	
CCOc1ccc([C@@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c(O)c1	587400575	RAJVRQFVONCMGZ-DEOSSOPVSA-N	389.451	4.591	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccn1-c1nc3ccc(C)cc3s1)O2	587414617	NOHCYVFKCIZILQ-IBGZPJMESA-N	389.480	4.993	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(C(C)(C)Br)[C@@H](C2)C3=O	587415887	YVQWIIWMHKPOCE-YWZLYKJASA-N	387.273	4.512	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1cc[nH]c1)(c1cccc4ccccc14)[C@@H](C2)C3=O	587439405	VJROTZGPPDJQPV-SQJMNOBHSA-N	381.431	4.868	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OCCC(C)C)c(OC)c1)[C@@H](C2)C3=O	587444011	XXWSYEBYSAMXSI-SBUREZEXSA-N	382.456	4.617	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1sccc1-c1cccc(C=O)c1)[C@@H](C2)C3=O	587449875	FFQQGHIZXYUARY-MBSDFSHPSA-N	390.460	4.899	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(OC(F)(F)F)ccc1O)CC2=O	587464602	UIJGQXQSYCLGKJ-KRWDZBQOSA-N	382.334	4.655	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2ccc(-c3ccccc3)cc21	587488427	ZLVNUGKRGRBYIC-VWLOTQADSA-N	399.446	4.825	0	1	GJAF	
CC(C)(C)c1cccc2c1NC(=O)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587523900	IRIXZNUBURPQBA-XMMPIXPASA-N	375.468	4.676	0	1	GJAF	
CCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587599429	XITOETVFHVCJBB-NFBKMPQASA-N	376.408	4.884	0	1	GJAF	
Cc1cccc2c1OCCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587606869	FJVFQLRSIZZWMN-HYBUGGRVSA-N	388.419	4.730	0	1	GJAF	
CC(C)(C)[C@@]1(c2ccsc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587611607	GXGLGAYBYFZCAC-VGSWGCGISA-N	395.480	4.939	0	1	GJAF	
Cc1ccc(NC(=O)c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)cc1C	587623653	YJSICIKNOBCWAK-UHFFFAOYSA-N	397.276	4.984	0	1	GJAF	
O=C(O)c1cccc2c(C(=O)C(F)(F)F)c(-c3ccc(OC(F)F)cc3)[nH]c12	587638437	LHWHXLKETUYDDD-UHFFFAOYSA-N	399.271	4.880	0	1	GJAF	
CCc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)s1	587658483	RMRDUQKRVZDQNG-UHFFFAOYSA-N	396.418	4.654	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncc(Cl)cc2Cl)N1	587693737	FGGPPOMRSGPIFA-KWKYVRJSSA-N	390.083	4.914	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3ccc(Cl)cc32)N1	587702260	WDPZFHFIWPOBJG-YPMLDQLKSA-N	380.688	4.966	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2coc(-c3ccccc3)n2)N1	587775642	SRKPNNMHXJBPPC-BBATYDOGSA-N	387.252	4.867	0	1	GJAF	
Cc1ccc2oc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)cc2n1	587778672	OAQYCTZPVNELHD-WYRIXSBYSA-N	389.268	4.836	0	1	GJAF	
C[C@H](Oc1ccccc1O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587790167	FVPOPBWMYBFODT-UFYHVXEKSA-N	394.284	4.511	0	1	GJAF	
CCc1ccc(OC)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587808194	PMYXRLWKXQNHMD-ODXCJYRJSA-N	392.312	4.957	0	1	GJAF	
Cc1cc(C(=O)O)cc(C)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587829880	YPKPNQOWZDJHGM-VOJFVSQTSA-N	392.268	4.527	0	1	GJAF	
Cc1cccc2c1OCCC[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587832326	BKDLCUZTHSMBNM-RBZFPXEDSA-N	390.296	4.847	0	1	GJAF	
Cc1ccc(C)c2c1OCC[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587836194	SPVSEGRKZQJCKT-RNODOKPDSA-N	390.296	4.765	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3cc[nH]n3)s2)N1	587847864	MBTFDHPTDBKMOX-XLFHBGCDSA-N	392.297	4.663	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2csc(-c3ccco3)n2)N1	587856091	XWDAJOZOOYRZQR-XXFAHNHDSA-N	393.281	4.928	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3ccncc3s2)N1	587859032	VDOMLVPEYNDSAM-HUTHGQBESA-N	377.282	4.822	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cc(Cl)cnc4[nH]3)c(O)c2)cc1OC	587926999	MIFYSXCXCTXTOA-UHFFFAOYSA-N	381.819	4.668	0	1	GJAF	
CC(C)COc1cc2nc(C[C@@H]3CCC(=O)[C@H]3C)[nH]c2cc1Br	587964180	ZKCGGJANIJLHMX-RYUDHWBXSA-N	379.298	4.518	0	1	GJAF	
COc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2C[C@@H](C)OCC3)ccc1C	1772649357	KRQZLQIJGBQOLA-QGZVFWFLSA-N	377.488	4.507	0	1	GJAF	
CCOC(=O)c1c(C)nn(-c2ccc(C)cc2C)c1-c1ccc(N(C)C)cc1	1857771446	PJRVXAINZARYKP-UHFFFAOYSA-N	377.488	4.707	0	1	GJAF	
CC1=C[C@H](CNCc2ccccn2)[C@@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1	2356839046	MFNYQSGHYYFXQM-QKNQBKEWSA-N	396.579	4.949	0	1	GJAF	
COc1ccc(-n2cc3c(-c4cccc(Br)c4)nnc(C)c3n2)cc1	988043	TZZBUGIBARZTFY-UHFFFAOYSA-N	395.260	4.562	0	3	GJAF	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(C)cc2)C2=C(O)CCCC2=N1	1202499	KFVKDHOIGJUIBU-UWJYYQICSA-N	381.472	4.525	0	1	GJAF	
CN1CCc2cc(Cl)c(O)cc2[C@@H](c2c(Cl)c(Cl)cc3c2OCC3)C1	3796250	XTBPVXNRDRWQNN-ZDUSSCGKSA-N	398.717	4.907	0	1	GJAF	investigational
COc1ccc([C@H]2COc3cc4c(c(OC)c3C2)C=CC(C)(C)O4)c(OC)c1	14613163	OZBWPKDHSSELQZ-CQSZACIVSA-N	382.456	4.615	0	1	GJAF	biogenic
COc1ccc(/C(=C\OC(C)=O)c2ccc3ccccc3c2)c(OC)c1OC	40828087	SYVGZDIXBFXUAJ-ZHZULCJRSA-N	378.424	4.818	0	1	GJAF	
N[C@@H]1CCCN(Cc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)C1	45192791	DVMVKAUVYIEADF-JOCHJYFZSA-N	382.511	4.820	0	1	GJAF	
CCCCCCN(C)c1nc(N[C@@H](C)CC)nc(Oc2ccc(OC)cc2)n1	82067307	HXGKOSSFZZEKKC-INIZCTEOSA-N	387.528	4.899	0	1	GJAF	
CCCC(=O)Cc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1	96173963	YSYFXEOZLJXICI-UHFFFAOYSA-N	395.466	4.965	0	1	GJAF	
Oc1c(Br)cc(CCc2cc(F)cc(F)c2)cc1Br	139447602	RJRKTOQPMKYQQY-UHFFFAOYSA-N	392.037	4.981	0	1	GJAF	
Cc1ccc(-c2nnc(SCc3nc4cnc5ccccc5c4[nH]3)n2C)cc1	586965991	YHJNKXJAEGGUBO-UHFFFAOYSA-N	386.484	4.507	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(-c3ccc(CC)c(Br)c3)[nH]c2c1	586976507	GBCACUODUZBKIF-UHFFFAOYSA-N	387.277	4.660	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(COc3ccc(Cl)cc3Br)nc12	586977646	NXIYFAJRZFCMRL-UHFFFAOYSA-N	387.064	4.915	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1c(ccc2c1CCO2)C3	586992841	YOTPCFJSIFFTSI-UHFFFAOYSA-N	377.399	4.658	0	1	GJAF	
FC(F)(F)c1nc2ccncc2cc1-c1nc2cccc(Br)c2[nH]1	587116157	QFMQRILJPMQTEL-UHFFFAOYSA-N	393.166	4.954	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c(/C=C\c3ccc(C)c(F)c3)nc2c1	587146266	GPMNHKQNFVLXSU-WAYWQWQTSA-N	389.224	4.730	0	1	GJAF	
CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3cc(Cl)c(F)cc3[nH]2)c1	587204635	YLCYJRXUDKWAGM-UHFFFAOYSA-N	388.830	4.872	0	1	GJAF	
O=C(Cc1ccc2ccccc2c1)c1c(CO)oc2cc(Br)cnc12	587274480	WOCOHVQCFLBQKV-UHFFFAOYSA-N	396.240	4.661	0	1	GJAF	
C[C@]1(c2cccc3c[nH]nc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587343510	CJXDMCWJPDPEOG-NFBKMPQASA-N	388.398	4.682	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3ccccc3OC2)[C@H]1c1ccc(F)cc1	587355073	CHJKJOGGBZOZSQ-LADGPHEKSA-N	390.410	4.654	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1sc(=Nc3ccccc3C)[nH]c1Cl)O2	587412726	KKBVYCXXIIANAH-MRXNPFEDSA-N	399.903	4.868	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(F)cccc1Br)CC2=O	587465249	FYYAUSLPZDJASC-INIZCTEOSA-N	379.225	4.953	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](C13CC(CC(=O)OC(C)(C)C)(C1)C3)CC2=O	587483797	LTXMQJIXINWNQW-WDGBRCNXSA-N	386.488	4.581	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C(C)(C)C1	587517096	GWVOEPJLQSZNBP-DEOSSOPVSA-N	399.531	4.936	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OC(F)F)cc1	587556865	PBPWLKYSMIZNCR-XLIONFOSSA-N	384.334	4.697	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)cc2c1OCCC2	587570537	LERYFYMHNZIBBO-CVDCTZTESA-N	392.382	4.559	0	1	GJAF	
O=C(O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1ccc(Cl)cc1	587622015	UIDRBBXPEVQIJP-UHFFFAOYSA-N	390.624	4.825	0	1	GJAF	
COC[C@]1(c2ccc(Cl)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587696205	DMDWLGWSWNFFMT-ADLMAVQZSA-N	398.703	4.666	0	1	GJAF	
CCOc1ccccc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587799065	AASBKQGAFVWBQE-HXPMCKFVSA-N	378.285	4.785	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3c2[nH]c2ccccc32)N1	587807368	WYNGBFCFYXGKMK-PRWKNARSSA-N	385.280	4.794	0	1	GJAF	
CC(C)Cc1ccc([C@@H](C)C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1	653764392	XVXQFRUSRFEBSB-LJQANCHMSA-N	392.543	4.866	0	1	GJAF	
Cc1cc2c(cc1F)[C@@H](c1nc3ccc(Br)cc3s1)NCC2	962142027	DHGNLLXBJTVKBE-INIZCTEOSA-N	377.282	4.741	0	1	GJAF	
CCOC(=O)c1ccc(-c2ccc([C@@]3(C)NCCc4c(C)ccnc43)cc2)cc1	963070391	NKKLWWDJOQRJPT-RUZDIDTESA-N	386.495	4.643	0	1	GJAF	
Fc1cccc2c1[C@@](CC1OCCO1)(c1ccc(Cl)cc1)N1CCC[C@H]1C2	963117356	YXNQJWHPOZUBFB-PGRDOPGGSA-N	387.882	4.506	0	1	GJAF	
CC(C)(C)Oc1ccc(OCCCn2ccc3ccc(OCC(=O)O)cc32)cc1	1772594052	FCWRQHUQEMCTJM-UHFFFAOYSA-N	397.471	4.751	0	1	GJAF	
C[C@@H]1C[C@@H](C)CN([C@H](C(=O)NC2CCCCC2)c2ccnc3ccccc23)C1	72139375	IKYYEXASTCICNS-PNCHPQGNSA-N	379.548	4.703	0	3	GJAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1c1cccc(Cl)c1Cl	100369812	KGTDEFNGEJUMEB-XOAFGZPJSA-N	384.259	4.805	0	3	GJAF	investigational
COC1(c2cc(F)cc(OCc3ccc(-n4ccnc4C)cc3)c2)CCOCC1	580641	HTGQJYKWNVPUQR-UHFFFAOYSA-N	396.462	4.551	0	1	GJAF	
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3CC=C(CO)[C@H](CO)[C@@]3(C)[C@@H](O)C[C@H]21	40434089	SEUIOGOFKGESPD-USWQSLEDSA-N	390.608	4.553	0	1	GJAF	
C[C@@H]1CC[C@H]2[C@@H](CCCCc3ccccc3)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]23O4	40475025	MPBSXQIDQGNTFQ-UOTNEYRLSA-N	384.516	4.856	0	1	GJAF	
COc1cccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c1	66136342	QNBBKYPQBIZUAK-UHFFFAOYSA-N	394.525	4.751	0	1	GJAF	
C[C@H]1C[C@H](Nc2cncc(Oc3cccc(N4CCOCC4)c3)n2)CC(C)(C)C1	82068737	PXUXLNXNMRIFES-ROUUACIJSA-N	396.535	4.732	0	1	GJAF	
Cc1c(OC2CCN(C)CC2)ccc2cc(-c3ccc(Cl)cc3)c(=O)oc12	84711524	KKAFACLILQUQKV-UHFFFAOYSA-N	383.875	4.895	0	1	GJAF	
COc1ccc(Cn2cc(C(=O)Nc3ccccc3C)c(=O)c3ccccc32)cc1	95561348	ODGUKNDCZNGAKR-UHFFFAOYSA-N	398.462	4.619	0	1	GJAF	
CCS(=O)(=O)c1ccc2[nH]c(Cc3ccc(-c4ccccc4)cc3)nc2c1	95597982	PDRIGQUJHBDZPA-UHFFFAOYSA-N	376.481	4.614	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2ccc(F)c(F)c2)cc1	101124364	ZWSYVYDIGZMJAY-FUXRZTFHSA-N	395.449	4.671	0	1	GJAF	
OC1=C2C(=Nc3nc(-c4ccccc4Cl)nn3[C@@H]2c2cccc(O)c2)CCC1	104036611	VXFADPGWVQHHSF-LJQANCHMSA-N	392.846	4.976	0	1	GJAF	
Cc1cc(C)n2cc(CSc3nc(-c4ccccc4)cn3CC3CC3)nc2n1	113424076	SKBYWQVNLQBNNX-UHFFFAOYSA-N	389.528	4.912	0	1	GJAF	
c1ccc([C@H](c2ccc(OCCN3CCOCC3)cc2)c2cccs2)cc1	206291915	RZCRCOSFBGFIMM-HSZRJFAPSA-N	379.525	4.639	0	1	GJAF	
COc1ccc2c(C)c(CCc3nc4cnc5ccccc5c4[nH]3)c(=O)oc2c1C	586918622	PAPSVJQKROIPAD-UHFFFAOYSA-N	399.450	4.628	0	1	GJAF	
O=S(=O)(/C=C\c1nc2ccc(SC(F)(F)F)cc2[nH]1)c1ccccc1	586923945	BCUFWDQNSMFNME-HJWRWDBZSA-N	384.404	4.619	0	1	GJAF	
COC(=O)c1cc(-c2nc3c(C)ccc4c3c(c2C)-c2ccccc2C4=O)c[nH]1	587096456	JYECKIHLIZDBCW-UHFFFAOYSA-N	382.419	4.845	0	1	GJAF	
Fc1ccc(O[C@@H](c2ccccc2)c2nc3cc4cn[nH]c4cc3[nH]2)cc1F	587150574	MFUFKCFCGIVQLM-FQEVSTJZSA-N	376.366	4.886	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3[nH]c4ccc(F)cc4c3Cl)nc2c1	587173710	HGXLHEAQKOMEBE-UHFFFAOYSA-N	378.190	4.944	0	1	GJAF	
Cc1cc(Br)c2[nH]c(-c3ccc(NC(=O)C(C)(C)C)nc3)nc2c1	587247687	QIBJFFABAMSIJF-UHFFFAOYSA-N	387.281	4.680	0	1	GJAF	
C[C@@]1(c2cc(F)c(N)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587330195	FYPSKPUGCSONPE-UGKGYDQZSA-N	399.368	4.666	0	1	GJAF	
CC(C)[C@]1(c2ccc(F)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587341086	ZZLGCBQHVZKMCY-FYYLOGMGSA-N	395.405	4.976	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2([C@H]3CCO[C@H]3C23CCCC3)[C@H]1c1ccc(F)cc1	587354807	BFGSSMAHTMFJMY-UXEORXRVSA-N	394.442	4.608	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(Cc3ccccc3)nc1C(C)(C)C)O2	587392952	YEDNCLMIRZXFBD-OAQYLSRUSA-N	389.499	4.826	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Br)cc(OC)c1)CC2=O	587459579	YDKGXERICFPTFX-SFHVURJKSA-N	391.261	4.822	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cccnc2)o1	587587898	QLWUSJCLGGENJS-OFNKIYASSA-N	385.375	4.750	0	1	GJAF	
CC[C@@]1(c2ccccc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587599823	HVMSFXRGFBZIIS-OFNKIYASSA-N	376.408	4.668	0	1	GJAF	
CC1(C)Cc2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc2O1	587617732	QTMALMNFLJZTLF-NZQKXSOJSA-N	388.419	4.809	0	1	GJAF	
COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1SC	587845900	OTPIOKRXWAXQFS-MLCYQJTMSA-N	396.325	4.942	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1cc(C)nc(-c2ccccc2O)n1	587871663	MADMOTCSJZRDSU-UHFFFAOYSA-N	390.418	4.548	0	1	GJAF	
C=C(c1ccc(OC)c(OC(F)(F)F)c1)c1cc(OC)c(OC)c(OC)c1	1857748482	KDCMDHZECCACGB-UHFFFAOYSA-N	384.350	4.681	0	1	GJAF	
O=C(Nc1cccc(C(=O)Nc2ccc3n[nH]cc3c2)c1)c1cccc(Cl)c1	1857756953	SGLAOOGHRFYAHL-UHFFFAOYSA-N	390.830	4.721	0	1	GJAF	
O=C(OCc1ccccc1)c1c(-c2ccccc2)oc2c1[C@H](OCCO)CCC2	95571059	QMFJXMIVIGUOIJ-LJQANCHMSA-N	392.451	4.690	0	3	GJAF	
CCc1cccc(C)c1NC(=O)c1cn2c3c(ccc(Cl)c3c1=O)O[C@@H](C)C2	6877118	ANZCJJWPDYXHAJ-ZDUSSCGKSA-N	396.874	4.559	0	1	GJAF	
O=C(OCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1	13737397	CXYWYVQFMNPSBQ-UHFFFAOYSA-N	377.528	4.921	0	1	GJAF	
Cc1c(C(=O)c2ccc(C(C)C)cc2)c2ccccc2n1CCN1CCOCC1	13781959	CVRAMMMZPMRPOY-UHFFFAOYSA-N	390.527	4.636	0	1	GJAF	
CN(C)[C@@H]1CCN(c2ccc(NC(=O)C3CCC(c4ccccc4)CC3)cc2)C1	28120997	RJEBAGFMVDKWBZ-SLXFGWRHSA-N	391.559	4.739	0	1	GJAF	
CN(C)CCCCCNc1nccc(OCc2ccc(Cl)cc2Cl)n1	28520490	SLKMVBMQTWRIGI-UHFFFAOYSA-N	383.323	4.506	0	1	GJAF	
O=S(=O)(c1ccccc1)C1(CCCN2CC[C@H]3CCCC[C@@H]3C2)CCC1	28571513	WBTGQZOEBYBJGN-WOJBJXKFSA-N	375.578	4.675	0	1	GJAF	
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCCC1	34799974	QAAOTANJKRXNSC-UHFFFAOYSA-N	386.858	4.770	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)[C@H](c2cccs2)c2c[nH]nc2N1	64417319	LGIFFZPQKGRRKH-INIZCTEOSA-N	388.855	4.734	0	1	GJAF	
C[C@H](C1=C(CCN(C)CCC(F)(F)F)Cc2ccccc21)c1cnccn1	66078412	SQGLQUFJVYRVPS-HNNXBMFYSA-N	375.438	4.864	0	1	GJAF	
Cc1cc(C)c2oc(=O)cc(CC(=O)Nc3nc4ccc(Cl)cc4s3)c2c1	71332567	XXLIABHMABAPPS-UHFFFAOYSA-N	398.871	4.854	0	1	GJAF	
COc1cc2[nH]nc(Cc3cccc(C)c3)c2cc1C(=O)N(C)Cc1ccccc1	84713151	KBQGFBMMTDKSOJ-UHFFFAOYSA-N	399.494	4.743	0	1	GJAF	
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@H]3CN=C4C=C(O)[C@H]5C[C@H]5[C@]4(C)[C@H]3CC[C@]12C	100738388	QSCGAVYHYGPGTM-KQJZLVDXSA-N	384.564	4.512	0	1	GJAF	
CN(CC[C@@H](c1ccc(Cl)c(Cl)c1)N1CCOCC1)Cc1ccccc1	148949948	CUPOAMXQXTXPSU-NRFANRHFSA-N	393.358	4.889	0	1	GJAF	
CCN(CC)Cc1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1	165243347	XIQBLIXWNGDLID-UHFFFAOYSA-N	378.497	4.957	0	1	GJAF	
CCC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)CC1CCCCC1	167853869	VRKIWKRWUJISEV-NUNAXRQHSA-N	398.591	4.922	0	1	GJAF	
O=C(Cc1cccc(Cl)c1)O[C@H](Cn1ccnc1)c1ccc(Cl)cc1	169322062	ZDGKSPSRAXDLEN-GOSISDBHSA-N	375.255	4.717	0	1	GJAF	
CCOC(=O)[C@H](c1cccnc1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587105993	JFUJIEXYEPAAAK-JOCHJYFZSA-N	394.430	4.536	0	1	GJAF	
FC(F)(F)c1nc2ccncc2cc1-c1nc2c(Cl)c(Cl)cnc2[nH]1	587116494	ZNHFXQJJIXIAKV-UHFFFAOYSA-N	384.148	4.894	0	1	GJAF	
C[C@@]1(Cc2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348032	CLRYPEARLZENIA-GGAORHGYSA-N	378.399	4.597	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCc3scnc32)[C@H]1c1ccc(F)cc1	587374263	OUWGBOZJNFEFPZ-RXVVDRJESA-N	381.428	4.579	0	1	GJAF	
C[C@]1(c2cc(C(=O)O)cs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587375195	LNBUAGHNDHYMHE-GHTZIAJQSA-N	398.411	4.565	0	1	GJAF	
C[C@@]1(c2ccc(C(=O)O)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587378523	VZQZYWRUHOAVAX-NQIIRXRSSA-N	398.411	4.565	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(N)c(Br)c1)CC2=O	587456592	RRRDCUFKHKRLCD-IBGZPJMESA-N	390.277	4.570	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc3c(cc1SC)OCCO3)CC2=O	587491097	IFZRHRLOCKOVFA-QGZVFWFLSA-N	386.469	4.544	0	1	GJAF	
CCc1ccc(NC(=O)C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587510979	IDQJTBWTIRWKJL-DEOSSOPVSA-N	377.484	4.881	0	1	GJAF	
C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587517468	NVYUGBGIYAJVCS-NPMXOYFQSA-N	385.504	4.546	0	1	GJAF	
Cc1cc(C)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1	587586873	KWXTTZBHJJSRFQ-NFBKMPQASA-N	375.424	4.589	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCC[C@@H]2c1ccccn1	587587925	OQLFTUGNFSEWOI-GQOCTPOGSA-N	387.435	4.845	0	1	GJAF	
COCCC1([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CCCCC1	587597748	RULOANQSRPUUQY-KNQAVFIVSA-N	382.456	4.709	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1-c1nccc(-c2ccc3ccccc3c2)n1	587653534	XZAJYJZNMLMKPD-UHFFFAOYSA-N	384.826	4.649	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cn(C)c3ccccc23)N1	587757151	NISQTVQOYFQAJP-YUNKPMOVSA-N	387.296	4.878	0	1	GJAF	
COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(Br)cc(C)cc3[nH]2)cc1	587785735	OKPINUURMVGIRL-KBPBESRZSA-N	385.261	4.577	0	1	GJAF	
Cc1c[nH]c2c1[C@@]1(CC(C)(C)C2)N[C@H](C)Cc2ccc(F)c(Br)c21	587806908	WIPQDDYFTFRKLE-MPBGBICISA-N	391.328	4.975	0	1	GJAF	
CC(=O)c1cccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587813413	CEQSRJUZCTZUFX-WYRIXSBYSA-N	376.269	4.589	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc(Br)c(F)cc2[nH]1	587928684	AQZUGZVOMDTIQE-ZMZPIMSZSA-N	375.241	4.918	0	1	GJAF	
COc1cccc(C(=O)c2ccc(-c3nc4cc(F)c(OC)cc4[nH]3)cc2)c1	587931354	HSNVIRPAOXCSMJ-UHFFFAOYSA-N	376.387	4.617	0	1	GJAF	
O=C(Nc1cc(-c2ccccn2)[nH]n1)N1CCC(c2cccc(Cl)c2)CC1	653784885	MLBKONHTGUTMKP-UHFFFAOYSA-N	381.867	4.537	0	1	GJAF	
CON/C=C\[C@@]1(c2ccc(-c3ccccc3)cc2)NCCc2cc(C)c(F)cc21	962088055	CBKAIEKLEWVPKW-RIMHDXITSA-N	388.486	4.855	0	1	GJAF	
CC(C)c1ccc(-c2cc(CN3CCOCC3)nn2-c2ccc(F)cc2)cc1	1857544516	ZSNIZUIIAPLAOC-UHFFFAOYSA-N	379.479	4.634	0	1	GJAF	
CC(=O)OCC(=CCCC(C)=CCO)CCC[C@@H](CCC=C(C)C)C(=O)O	2356489525	AUMDPBYYQXKEIR-OAQYLSRUSA-N	380.525	4.812	0	1	GJAF	
CCOc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1	28523380	OLBWJBMIMUGGOB-UHFFFAOYSA-N	376.247	4.570	0	1	GJAF	
C[C@]1(O)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2CC1(F)F	28572631	UEXNMZMHXMVREM-LBPRGKRZSA-N	387.135	4.597	0	1	GJAF	
COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1ccc(C=O)cc1)C(F)(F)F	28862435	CCMNCWDOPDWHKL-HXUWFJFHSA-N	398.396	4.851	0	1	GJAF	
C/C(=C\C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1)c1ccccc1	28951598	OVWCEHQXEOKSBR-IZJUNRQYSA-N	375.468	4.578	0	1	GJAF	
O=C(Nc1ccccc1Br)c1cccc2c1C(=O)c1ccccc1-2	35792762	INRLXJOQUDEPRP-UHFFFAOYSA-N	378.225	4.913	0	1	GJAF	
O=C1NCc2c(-c3ccccc3)cc3[nH]c4ccc(Br)cc4c3c21	40640154	HOZVNIOEPYHMAR-UHFFFAOYSA-N	377.241	4.994	0	1	GJAF	
CCN(CC)C(=O)c1ccc(C2=C[C@@]3(CCCNCC3)Oc3ccccc32)cc1	43017860	IRJSIGMOOQZCQT-VWLOTQADSA-N	390.527	4.505	0	1	GJAF	
O=C(O)CC1CCN([C@@H]2CC[C@@]3(Cc4ccccc4Cc4ccccc43)C2)CC1	64454024	XNPQDIOALLTRKK-ZEQKJWHPSA-N	389.539	4.811	0	1	GJAF	
FC(F)(F)Oc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1	64548501	HCPAYDMQUBMGRZ-UHFFFAOYSA-N	385.349	4.517	0	1	GJAF	
COC(=O)N1C(C=Cc2ccc3c(c2)OCO3)=Cc2ccccc2[C@H]1CC(C)=O	73096318	ROEHQZPCHKHHIC-HXUWFJFHSA-N	391.423	4.572	0	1	GJAF	
CC[C@@H](C)NC(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1ccccc1	82133609	GKIHLCKEWJWRTQ-GOSISDBHSA-N	388.515	4.635	0	1	GJAF	
Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cccnn3)c1)=N2	101383396	OBJUJKUDVGWCOZ-UHFFFAOYSA-N	396.372	4.934	0	1	GJAF	
CN(CCc1ccccc1)c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1	116231685	DIHPRBCCRNGYHE-UHFFFAOYSA-N	383.451	4.674	0	1	GJAF	
CC(=O)c1ccc(-c2cccc(-c3nc4cc5c(cc4[nH]3)NC(=O)CC5)c2)cc1	586879749	JDWBOUDIQKUXCH-UHFFFAOYSA-N	381.435	4.984	0	1	GJAF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(Br)c(F)c2[nH]1	586963456	ODBCOQUVWKKXOR-SNVBAGLBSA-N	397.273	4.512	0	1	GJAF	
COc1cc(/C=C\c2nc3cnc(Cl)[nH]c-3n2)cc(Cl)c1OCC(C)C	587046340	GHWJDFWGKOOYCX-PLNGDYQASA-N	393.274	4.825	0	1	GJAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cccc(C)c3[nH]2)c1	587051446	XKNBHWKJTSCNMH-ZHACJKMWSA-N	396.878	4.915	0	1	GJAF	
FC(F)(F)Oc1cc2nc(-c3ncccc3Cl)[nH]c2cc1Br	587065293	NKNMQAVCWFXCIW-UHFFFAOYSA-N	392.562	4.939	0	1	GJAF	
Fc1cc(C(F)(F)F)ccc1-c1nc2c(F)cnc(Br)c2[nH]1	587109339	HTGAFPJOCTYAMO-UHFFFAOYSA-N	378.098	4.684	0	1	GJAF	
CN(C)C(=O)c1ccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1	587148256	ABNTVFYDPPEJSD-OAQYLSRUSA-N	388.446	4.605	0	1	GJAF	
Cc1cc(F)c2[nH]c(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)nc2c1	587229150	AKEMXYJXZAYREW-UHFFFAOYSA-N	396.466	4.975	0	1	GJAF	
C[C@]1(c2ccccc2C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348695	DXGXWUMXDSKMKW-NZQKXSOJSA-N	392.382	4.504	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(C(F)(F)F)cc(Cl)c1F)[C@@H](C2)C3=O	587420256	JJTITLVDLGPEHY-APPDUMDISA-N	386.728	4.995	0	1	GJAF	
CCOC(=O)[C@H](C)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587522158	GBALAZAEVZHGGS-UPCLLVRISA-N	378.468	4.625	0	1	GJAF	
COc1ccc(Cl)cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587550283	WLKSCOKFFWWXEH-KNQAVFIVSA-N	396.826	4.931	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@@H]2c2cccnc2)N1	587779363	REXXCDDYHVICEK-PEELUZDISA-N	375.285	4.680	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587811119	VJDHORAZVNVYME-BLVKFPJESA-N	378.285	4.837	0	1	GJAF	
CCC(=O)C[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587814207	RUWQNNRFXXTSEN-ZUOKHONESA-N	390.296	4.735	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)Cc2ccccc2)N1	587814630	VBFRMCFMKZKVEK-RBZFPXEDSA-N	390.296	4.540	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ncc(Br)cc1C	587869161	ARMUCCIWPVVKRF-UHFFFAOYSA-N	376.229	4.543	0	1	GJAF	
Fc1cnc2[nH]cc([C@H]3c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)c2c1	962628854	DCPVDPRWSYUWAH-GBXCKJPGSA-N	398.485	4.538	0	1	GJAF	
Cn1nc(-c2ccccc2)cc1[C@H]1c2cccc(F)c2CCN1[C@H]1CCSC1	962718272	XVASUTHDWJJAKL-GAJHUEQPSA-N	393.531	4.679	0	1	GJAF	
Cc1[nH]c2ccccc2c(=O)c1CC[C@]1(C)c2c(F)cccc2C[C@H]2CCCN21	963098555	IKHOEUWVQGUZLL-IQGLISFBSA-N	390.502	4.844	0	1	GJAF	
CCOC(=O)CC[C@]1(c2cccc(F)c2C)c2c(F)cccc2C[C@H]2CCCN21	963117835	ZFCOHDAXQTYFDU-KOSHJBKYSA-N	399.481	4.881	0	1	GJAF	
Cc1ccoc1C(=O)N=c1[nH]n(Cc2ccc(C(F)(F)F)cc2)c2ccccc12	1857563144	LZKAGNGOGDPMDD-UHFFFAOYSA-N	399.372	4.679	0	1	GJAF	
O=C1c2cccc3cccc(c23)N1CCCCCN1CCN(c2ccccc2)CC1	13531179	UPZHUDFDXXFEKG-UHFFFAOYSA-N	399.538	4.793	0	1	GJAF	in-vivo
COc1ccc(C2=NN(C3CCCCCCC3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC	26504657	AASKIWUYRYLTIE-UXHICEINSA-N	396.531	4.945	0	1	GJAF	
CCCOc1cc2c(N3CCC[C@H](c4ccccc4)C3)ncnc2cc1OC	34660283	ADRRQOWUXMNGNP-SFHVURJKSA-N	377.488	4.811	0	1	GJAF	
c1ccc2nc(COc3ccc(-c4[nH]ncc4-c4ccnnc4)cc3)ccc2c1	38215200	RLCPFNGRZDFWIW-UHFFFAOYSA-N	379.423	4.661	0	1	GJAF	
c1csc(CNc2ncnc3c2nc(C2CCCCC2)n3C[C@@H]2CCCO2)c1	82190346	GILYZTURUUHCCF-INIZCTEOSA-N	397.548	4.727	0	1	GJAF	
O[C@H](CSc1ccc(F)cc1)CN(Cc1ccccc1)Cc1ccccc1	84710464	ZBDBMDUMRLJFID-QFIPXVFZSA-N	381.516	4.981	0	1	GJAF	
COc1ccc2nc(N(C)C(=O)Cc3ccc(-c4ccncc4)cc3)sc2c1	116942079	ZDSOEKYYIPFMBC-UHFFFAOYSA-N	389.480	4.572	0	1	GJAF	
CC1=NC(C)=C(C#N)[C@H](c2cc(Br)ccc2OC(F)F)[C@H]1C#N	213372324	GSZGPEGDPSVDHI-SWLSCSKDSA-N	380.192	4.546	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cccc(Br)c2[nH]1	586915853	ITOUCPKARYOWKI-BFUOFWGJSA-N	385.261	4.542	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(Cc3ccc(C)c(C(F)(F)F)c3)[nH]c2c1	587095541	JPHRPFDLLSDCJQ-UHFFFAOYSA-N	376.378	4.587	0	1	GJAF	
Cc1cccc(NC(=O)Cc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1C	587239753	WKEPRHWZYOASPV-UHFFFAOYSA-N	397.784	4.913	0	1	GJAF	
O=C(c1ccccc1I)c1coc2ccc(Cl)cc12	587279464	VISLFUJNUSIIDD-UHFFFAOYSA-N	382.584	4.922	0	1	GJAF	
Cc1nc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1	587379541	YRBKTGPIZZDICG-WIYYLYMNSA-N	383.444	4.879	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)(c1cccc(C(F)(F)F)c1)O2	587382052	MZOHOYWHNNSOJZ-AQKVLALTSA-N	390.405	4.532	0	1	GJAF	
Cc1ccc([C@@]2(c3[nH]c4ccccc4c3N)CC(=O)c3cc(C)cc(N)c3O2)cc1	587397478	WHJTWEUFSPQBGU-RUZDIDTESA-N	397.478	4.858	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ncc(Br)cc1F)CC2=O	587465278	CAHTUTYTUSQWCX-GOSISDBHSA-N	394.240	4.522	0	1	GJAF	
Nc1cccc2c1[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O	587507928	DHWMRFPXEGDMEQ-SANMLTNESA-N	395.458	4.601	0	1	GJAF	
O=C1C[C@@H](c2ccc(OC[C@H]3CCCO3)cc2)Oc2c1ccc1c2CCCC1	587536839	XAGLVESTOOXNJQ-XXBNENTESA-N	378.468	4.830	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(Cc1ccccc1)C(F)F	587552708	BPIUCLKGFDAOEB-GCJKJVERSA-N	382.362	4.600	0	1	GJAF	
Brc1cc2n[nH]cc2c2[nH]c(-c3ccccc3)c(-c3cnccn3)c12	587624071	XOOOOWHPQLJYIP-UHFFFAOYSA-N	390.244	4.931	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C(=O)c2ccc(Cl)cc2)N1	587698704	JADIFSPSCKSSIC-XTZNXHDOSA-N	396.687	4.874	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncc(-c3ccccc3)[nH]2)N1	587791415	LZXWXAXBEFRENZ-BBATYDOGSA-N	386.268	4.602	0	1	GJAF	
CC[C@@]1(c2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587805468	FQSORJLGWBXDFB-BUXKBTBVSA-N	378.285	4.785	0	1	GJAF	
COc1ccc2c(c1)CCC[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587809487	QPJKCCSJPDQDMQ-FKIZINRSSA-N	390.296	4.711	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc3c2OC(C)(C)C3)N1	587836324	ZZWULZVGLGVOKI-ZMZPIMSZSA-N	390.296	4.925	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cc(C(=O)O)ccc1C	587862795	JVHDXXNYNWPPEN-UHFFFAOYSA-N	376.334	4.573	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](C)Oc1cccc(Cl)c1	587870966	MORHNECBOASPSL-ZDUSSCGKSA-N	388.826	4.849	0	1	GJAF	
C[C@]1(COc2ccc(F)c(F)c2)NC2(CC2)Cc2ccc(Br)cc21	961617704	VNKALPFGWORYAR-GOSISDBHSA-N	394.259	4.700	0	1	GJAF	
C[C@@]1(c2ccc(-n3ccnc3)c(F)c2)c2ccsc2CCN1Cc1ccco1	962705253	KSWAZTHIJHDORI-JOCHJYFZSA-N	393.487	4.988	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@](c1cccnc1)(c1ccc(F)c(C)c1)NCC3	963055610	JVGRZGLJZIKLNC-VWLOTQADSA-N	399.469	4.524	0	1	GJAF	
Oc1cccc2c1CC[C@]21NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963818181	RZGZGIRXQWOEDZ-SANMLTNESA-N	396.490	4.788	0	1	GJAF	
Cc1cc(C)c(-c2cccc([C@]3(c4ccccc4)NC(=N)N(C)C3=O)c2)c(C)c1	1857551947	AMWBOZVEVJNECC-VWLOTQADSA-N	383.495	4.519	0	1	GJAF	
CN(C)CCCNc1nc2ccccc2nc1-c1nc2c(ccc3ccccc32)o1	1857600503	GAXUTWKDNHIOJC-UHFFFAOYSA-N	397.482	4.955	0	1	GJAF	
O=C(CC1CCCC1)Nc1nn2cccnc2c1-c1ccc(C(F)(F)F)cc1	1857606270	HTGNMBWVVUGHCE-UHFFFAOYSA-N	388.393	4.934	0	1	GJAF	
COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc(Cl)cc2)cc1	1857774357	JOWIKINUSXWUBO-UHFFFAOYSA-N	377.827	4.745	0	1	GJAF	
OCCOCn1c(SCc2ccccc2)nc2cc(Cl)c(Cl)cc21	5934261	HYPYSWCEUMGQAT-UHFFFAOYSA-N	383.300	4.602	0	1	GJAF	
COc1c(C)cnc(C[S@@](=O)c2nc3c(-c4ccccc4)scc3[nH]2)c1C	13448897	TYKGTFANNWKLFS-MHZLTWQESA-N	397.525	4.620	0	1	GJAF	
CCCCCC(=O)OC[C@@]1(CO)C/C(=C\CC(CC(C)C)CC(C)C)C(=O)O1	13683988	OZIFHSVKNRRXGM-ZVANETARSA-N	396.568	4.813	0	1	GJAF	
CS(=O)(=O)c1ccc(-c2[nH]c(Br)cc2-c2ccc(F)cc2)cc1	13743568	MKTRJMGZCKBWGA-UHFFFAOYSA-N	394.265	4.654	0	1	GJAF	
C[C@@H]1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccc(Cl)cc2)CC1	13860110	JKBANFCMSOHIAB-QGZVFWFLSA-N	382.935	4.920	0	1	GJAF	
Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Cl)cc4)c3)cc12	14961642	UUYNUHWBSBWECE-IBGZPJMESA-N	392.890	4.536	0	1	GJAF	
O=C1Nc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2ccco2)CC1	28567974	CXXBZJCIVZPODE-QHCPKHFHSA-N	387.483	4.881	0	1	GJAF	
S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1cccc(Cl)c1	49114395	ZECJRTTZUOTJLF-UHFFFAOYSA-N	385.861	4.773	0	1	GJAF	
CC(=O)c1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1	66078777	QIUSOZVVUNACMK-UHFFFAOYSA-N	376.378	4.761	0	1	GJAF	
CC1CCN(C(=O)c2cnc(NC3CCCCC3)nc2-c2ccccc2F)CC1	82152014	UIDPWAFWCCHHIR-UHFFFAOYSA-N	396.510	4.899	0	1	GJAF	
CCCCCn1c(-c2ccc(C(=O)OC)cc2)nc2c(NCC(C)C)ncnc21	82177895	DVZYRFKDUQHEQC-UHFFFAOYSA-N	395.507	4.538	0	1	GJAF	
COc1c2c(cc3c1[C@H](OC)[C@@H](OC)[C@H](c1ccccc1)O3)OC(C)(C)C=C2	86005103	KJAYHWJUSXOBJV-BVSLBCMMSA-N	382.456	4.716	0	1	GJAF	biogenic
O[C@](c1ccc(Br)cc1)(c1cccnc1)c1cc2ccccc2o1	87723143	QBGHNTFWAOYJHM-HXUWFJFHSA-N	380.241	4.875	0	1	GJAF	
Cc1cc([C@@](C)(O)c2ccccc2)ccc1-c1nc(C2CCC2)n2ccnc(N)c12	96168104	TUDXYJOWWPSTFZ-VWLOTQADSA-N	398.510	4.810	0	1	GJAF	
CCN(CC)C(=O)[C@H]1Sc2ccccc2-c2[nH]c3ccc(NC(C)=O)cc3c21	96909209	LBMZKDWYSYFNER-NRFANRHFSA-N	393.512	4.809	0	1	GJAF	
CCCCCOc1ccc([C@@H]2COC(c3c(Cl)c(CC)nn3C)=N2)cc1	103169326	RNQAXBCQIRPXLJ-KRWDZBQOSA-N	375.900	4.723	0	1	GJAF	
COc1cccc2c1OCN(c1ccc3oc(-c4ccccc4)cc(=O)c3c1)C2	103175698	CHVXHHMDSWOANB-UHFFFAOYSA-N	385.419	4.825	0	1	GJAF	
O=C(NCc1cccc(Cl)c1)c1cccc2c1cnn2-c1ccc(F)cc1	115312259	VUJKWDPRLOTRFG-UHFFFAOYSA-N	379.822	4.748	0	1	GJAF	
Cc1cc(NC(=O)NC2CCCCC2)ccc1N1CC[C@@H](N2CCC[C@H]2C)C1	116950182	VMHFMQVWQIGSIQ-WIYYLYMNSA-N	384.568	4.512	0	1	GJAF	
O=C(NC1CC1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1	145498847	AWQKGRZAIHILJV-SFHVURJKSA-N	392.480	4.894	0	1	GJAF	
CC[C@@H](CN)c1ccc(-c2c(O)cc(C)c3[nH]c(=O)c4sccc4c23)cc1	149766307	ONDHFIOKVDXRBG-ZDUSSCGKSA-N	378.497	4.876	0	1	GJAF	
CC(C)Oc1ccc(C#Cc2ccc(Cn3ccnc3)cc2Cl)cc1C#N	204778308	JIPUYLUUJVZDNL-UHFFFAOYSA-N	375.859	4.643	0	1	GJAF	
Cc1coc2c1[C@@H](OC(=O)/C=C/c1ccccc1)[C@]1(C)[C@@H](C)CCC(=O)[C@@H]1[C@H]2O	238758640	YDWVADWQXORGQY-VCXNADQCSA-N	394.467	4.554	0	1	GJAF	
COC(=O)[C@H]1[C@@H](c2ccc(-c3cnc4ccccc4c3)cc2)C[C@H]2CC[C@H]1N2C	253639239	QYQBPUFRGNLMIF-KOVSNXQUSA-N	386.495	4.641	0	1	GJAF	
Cc1cccc(Cc2c(=O)n(C)c(O)nc2[C@H]2CC[C@@H](c3ccccc3)CC2)c1	261126921	KKAWLDJLZJOYAH-OYRHEFFESA-N	388.511	4.827	0	1	GJAF	
Ic1ccc(CCc2cc3c4c(cccc4n2)CC3)cc1	587214431	ZZKGVJHHDRGNQX-UHFFFAOYSA-N	385.248	4.723	0	1	GJAF	
COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(C(F)(F)F)cc(Cl)c3[nH]1)C2	587245922	AYEPEQDKYKWDPC-SFHVURJKSA-N	395.812	4.587	0	1	GJAF	
C[C@]1(c2c[nH]c3cnccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587346174	LLKPVRZTTXJHOY-FYYLOGMGSA-N	388.398	4.682	0	1	GJAF	
CC(C)C[C@]1([C@H]2CCCNC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350601	XJUNXCUYXXJNDD-VXWZWFMZSA-N	397.490	4.675	0	1	GJAF	
COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587354737	VMQOGCVHNXFFHY-JTHBVZDNSA-N	378.399	4.814	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](S(C)(=O)=O)CC3)c1	587364895	IZDFHVGOFPEXNN-SFHVURJKSA-N	393.464	4.689	0	1	GJAF	
Cc1ccc(OCc2nc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cs2)cc1	587413450	OGZAYOKFJXANKN-LJQANCHMSA-N	380.469	4.628	0	1	GJAF	
COc1cc2c3c(c1)O[C@](Cc1cccnc1)(c1ccc(Cl)cc1)[C@@H](C2)C3=O	587418377	APAOGYPYPRJCBQ-WMZHIEFXSA-N	391.854	4.629	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(COc4ccc(F)cc4F)o1)[C@@H](C2)C3=O	587425577	FFWFZKFRZUOWLZ-NYHFZMIOSA-N	398.361	4.634	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](COc1cccc(Br)c1)CC2=O	587457649	MAPYHRVUUVRIIB-CQSZACIVSA-N	391.261	4.520	0	1	GJAF	
CCOC(=O)CCC[C@]1(c2ccccn2)CC(=O)c2ccc3c(c2O1)CCCC3	587513614	DFJPAJGTFLNRBU-XMMPIXPASA-N	393.483	4.555	0	1	GJAF	
COc1ccc(/C(=C\N(C)C)[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587514112	VKOPIMLQFQZOQZ-JDCXBEBJSA-N	377.484	4.511	0	1	GJAF	
O=C1C[C@H](c2cc3c4c(c2O)CCCN4CCC3)Oc2c1ccc1c2CCCC1	587528377	YJSYECIIFLADFI-JOCHJYFZSA-N	389.495	4.676	0	1	GJAF	
CC(C)COc1cccc(OCc2nc3ccc(Br)c(O)c3[nH]2)c1	587565968	NVXZXUPDCQWEPW-UHFFFAOYSA-N	391.265	4.645	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(O)cc2Cl)N1	587695962	OMMDIYUSLSEDQO-HUTHGQBESA-N	384.676	4.745	0	1	GJAF	
COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(Br)cc(C)cc3[nH]2)cc1	587785740	OKPINUURMVGIRL-ZIAGYGMSSA-N	385.261	4.577	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC	587807030	LHQMGBJLYXMIHS-WLRWDXFRSA-N	394.284	4.537	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2nc3c(s2)C[C@H](C)CC3)N1	587855405	GBPJLWRPFOKGBA-GPHJXTMHSA-N	395.341	4.793	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccccc1OC(F)(F)F	587871186	PVSPABPPIYVBLN-UHFFFAOYSA-N	394.324	4.675	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4ccc(Cl)nc4[nH]3)c(O)c2)cc1OC	587926974	LZBYHMRDRNQEQI-UHFFFAOYSA-N	381.819	4.668	0	1	GJAF	
CN(C(=O)Cc1ccc2occc2c1)[C@H](CN1CCCCC1)c1ccccc1	621431463	KGQXRXFQJOVKHW-JOCHJYFZSA-N	376.500	4.661	0	1	GJAF	
O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2csc3ccccc23)N1	962699342	ISGCOLKXJXLQIL-RDJZCZTQSA-N	395.377	4.748	0	1	GJAF	
COc1cccc([C@@]2([C@H]3CC[C@@H](C(=O)O)CC3)NCCc3c2sc(C)c3C)c1	963010155	MDTCNXJJQKZVPF-SAHWJRBASA-N	399.556	4.654	0	1	GJAF	
CCOc1ccccc1-c1cc(Cl)cc([C@@H](CC(=O)O)c2nnc(C)o2)c1	1772651405	KIHMCJYYGSAHPC-QGZVFWFLSA-N	386.835	4.704	0	1	GJAF	
Clc1cccc(N2CCN(CCCSc3nc4ccccc4[nH]3)CC2)c1	1911570954	ZDKCNKKWEATBLE-UHFFFAOYSA-N	386.952	4.521	0	1	GJAF	
CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OCn2cc3cc[nH]c3c2)c1	2356364548	YLDPOKRBBZCAQY-IBGZPJMESA-N	398.503	4.545	0	1	GJAF	
O=C(O)[C@@H]1C=C[C@@H]2C[C@@H]3[C@H](CCC=CCc4ccc(O)cc4)[C@@H]4C=C[C@@H]1[C@H]2[C@@H]43	2356366882	RXMUISGAZDNEGX-NKKFCGRASA-N	376.496	4.842	0	1	GJAF	
CC1(C)O[C@@]2([C@@H]3C[C@@H](CC4=CN[C](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@H](N)C2	2356826633	LUMBDUWVBHMLQN-LMHDGWJKSA-N	398.615	4.520	0	1	GJAF	
O=C(NC1CCCCCC1)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1Cl	4894309	AXCWPBZXMYTBTQ-OAQYLSRUSA-N	396.918	4.876	0	1	GJAF	
CO[C@H](c1ccn(S(=O)(=O)c2ccccc2)c1)c1ccc(Cl)cc1Cl	6483268	NPCPFBYKDSJRMQ-GOSISDBHSA-N	396.295	4.768	0	1	GJAF	
O=C(CCCN1CCC(O)(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1	13558987	CXUJUEANCBPYNL-UHFFFAOYSA-N	389.898	4.512	0	1	GJAF	
O=C(COc1ccc(OCc2ccccc2)cc1)c1ncc(-c2ccccn2)o1	14979924	XTENTGVFRCMFOS-UHFFFAOYSA-N	386.407	4.577	0	1	GJAF	
CCCCc1ccc(-c2ccc(C3=C(Br)C(=O)O[C@H]3O)cc2)cc1	40950415	YRUVTTYCDVBUEN-LJQANCHMSA-N	387.273	4.677	0	1	GJAF	
Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2ccn(C)n2)c1	45302640	YFTKIAJWHHRJHY-UHFFFAOYSA-N	394.784	4.715	0	1	GJAF	
CC(C)c1cc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)nc(N)n1	95573069	URACURIXLGNCDK-UHFFFAOYSA-N	388.450	4.862	0	1	GJAF	
COc1cc(O)c2c3c1-c1c(O)cccc1[C@H]1Oc4ccccc4[C@@H](CC2=O)[C@H]31	95913991	ZVFNSNHXUYAPTP-VOIJHOPGSA-N	386.403	4.674	0	1	GJAF	biogenic,in-vitro
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O	100308580	VGRCPALIWBYEPM-BEAJWSOQSA-N	384.516	4.702	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(-c4ccc(F)cc4)cc1)CN32	101038418	QXBQXYGCASROIC-WIMQZHMVSA-N	377.459	4.532	0	1	GJAF	
CSc1ccc([C@@H]2/C(=C(\O)OC3CCCCC3)C(C)=Nc3ncnn32)cc1	104060298	UBKOVHPSWMUWJU-SELCWUDQSA-N	384.505	4.814	0	1	GJAF	
CCNc1nc2cc(OC)c(Cl)cc2nc1-c1cnn(Cc2ccccc2)c1	115766090	FKLJRHZYXHWGDQ-UHFFFAOYSA-N	393.878	4.635	0	1	GJAF	
C1CCC([C@H]2C[N+]3=C(NC[C@@H]3C3CCCCC3)N2CC[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1	141601459	XVHHJJWYEWXZAL-XXLKIAMFSA-O	398.659	4.998	0	1	GJAF	
O=C(c1ccc(Oc2ncccc2[C@@H]2CC[C@@H](O)C2)cc1)c1nc2ccccc2[nH]1	148345442	TUAVGKFIHWNWGL-IAGOWNOFSA-N	399.450	4.610	0	1	GJAF	
O[C@H]1CN2CCC/C=C\CCC[C@]3(C2)[C@@H]1[C@@H]1C=C2CC/C=C\CCCCN(C1)[C@H]23	166250878	WWSJRMSCARPXFL-QCOVRXAESA-N	396.619	4.547	0	1	GJAF	
COc1ccc(-c2cc([C@H](O)C[C@H]3CCCCN3)c3cccc(C)c3n2)cc1	169333894	BLUZCVZELIAGDX-WZONZLPQSA-N	376.500	4.784	0	1	GJAF	
Cn1c2ccccc2c2cc(CCOc3ncccc3-c3ccncc3)cnc21	169337412	NEJYUBWTLOJWNV-UHFFFAOYSA-N	380.451	4.805	0	1	GJAF	
C[C@@H]1CC[C@@H](C)N1c1cccc(Nc2cc(-c3ccccc3)nn3ccnc23)n1	207361984	KXOZLOANYHMLGX-IAGOWNOFSA-N	384.487	4.912	0	1	GJAF	
Cc1ccc2c3c(c(CCNC(=O)C4CCCC4)cnc13)-c1ccccc1C2=O	586994835	AYIFTJWXRMXYHQ-UHFFFAOYSA-N	384.479	4.604	0	1	GJAF	
CN(C(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)c1ccccc1	587104932	XJOAVYSRMVKIBS-UHFFFAOYSA-N	378.431	4.652	0	1	GJAF	
N=c1c(-c2cc3c4c(cccc4n2)CC3)c[nH]c2ccc(Br)cc12	587208263	NMUPHTAHNFGBJC-UHFFFAOYSA-N	376.257	4.724	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCc1ccccc1)(C1(O)CCCCC1)O2	587403033	DGVADJBZIDXEIW-DEOSSOPVSA-N	379.500	4.609	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(C)cc(-c4ccc(F)nc4)c1)[C@@H](C2)C3=O	587428975	RQSKTUZQKYHBEG-MBSDFSHPSA-N	375.399	4.693	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C)cc(Br)c1O)CC2=O	587457406	YOPJCMBBUIYHSL-QGZVFWFLSA-N	391.261	4.828	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(O)c(Cl)cc(Cl)c1O)CC2=O	587460331	LVCXCBDNKUXCAQ-CQSZACIVSA-N	383.227	4.769	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C1CCC1)([C@H](C)C(=O)OC(C)(C)C)CC2=O	587478489	AUPXDAYZFCSPKS-QKFKETGDSA-N	388.504	4.827	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(OCC)cc3c1O[C@H](C)C3)CC2=O	587491208	NUJXJQDWSHOZHH-LRTDBIEQSA-N	382.456	4.773	0	1	GJAF	
COc1cc(Cl)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587696810	FSUKDOQYHJMLJW-VVVCHXIZSA-N	384.676	4.874	0	1	GJAF	
COc1cccc(F)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587719768	LUEZNCCNQWISOM-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3c(F)cccc3[nH]2)N1	587737285	DZJQWQVZIIQJTC-LZVRBXCZSA-N	377.232	4.832	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2cccnc2)N1	587774966	OWSNLBNYCAUWJZ-QKKBWIMNSA-N	397.291	4.809	0	1	GJAF	
COc1cc(C)ccc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587804456	BEZHEWRMJRNQGO-BLVKFPJESA-N	378.285	4.703	0	1	GJAF	
COc1ccc(CC[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587805434	FANKZMTZLMYHMV-HXPMCKFVSA-N	378.285	4.805	0	1	GJAF	
CC[C@@]1(c2ccccc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21	587809840	VJINIHPPHIONOK-BUXKBTBVSA-N	378.285	4.785	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(c2)NCCS3)N1	587857742	UJKOIMCFQNSKJX-YPMLDQLKSA-N	393.325	4.729	0	1	GJAF	
COc1cc(-c2ccccc2)c(OC)n1-c1cccc(C2=NC(C)(C)CO2)c1	587936517	UMCKONPKZPJOBH-UHFFFAOYSA-N	376.456	4.717	0	1	GJAF	
O=C(NCC(c1ccccc1)c1ccccc1)c1coc(-c2ccccc2O)n1	653755729	YZAJTEDAYIMMPT-UHFFFAOYSA-N	384.435	4.609	0	1	GJAF	
COc1ccc2c(c1OC)[C@](C)(CC(=O)c1ccccc1Cl)N(C)[C@@H](C)C2	962577396	YNEFVJKZNRAVJA-FPTDNZKUSA-N	387.907	4.722	0	1	GJAF	
O=C(N[C@H]1CCCC[C@H]1O)c1c(-c2ccccc2Cl)noc1-c1ccccc1	774503	WLUGMOJXUMSTBH-ZWKOTPCHSA-N	396.874	4.695	0	1	GJAF	
O=C(N[C@@H]1CCCC[C@H]1O)c1c(-c2ccccc2Cl)noc1-c1ccccc1	774504	WLUGMOJXUMSTBH-QZTJIDSGSA-N	396.874	4.695	0	1	GJAF	
CC(C)(C)OC(=O)Nc1ccc(-c2cc(/C=C3/CN4CCC3CC4)on2)cc1	26722129	PWWIFONZRLYSFR-ATVHPVEESA-N	381.476	4.798	0	1	GJAF	
c1ccc2nc(COc3ccc(C[C@H]4CCC[C@@H]4Cc4nnn[nH]4)cc3)ccc2c1	26723191	AQNPOVSLJSQEIU-WOJBJXKFSA-N	399.498	4.528	0	1	GJAF	
c1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)nc1	28903462	BDWXFGZMHKOMCV-ILBGXUMGSA-N	391.559	4.619	0	1	GJAF	
CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)[C@@H]1C[C@H]1c1ccccc1	35190769	WRKRMMXKJDKXEP-VQTJNVASSA-N	393.918	4.952	0	1	GJAF	
O=C(Nc1ccc2ccccc2c1)[C@@H](c1cccc2ccccc12)P(=O)(O)O	40753897	AIJAWYPJPRORGK-OAQYLSRUSA-N	391.363	4.851	0	1	GJAF	
CCCN(CCC)C(=O)N(C)Cc1ccc2c(cnn2-c2ccc(F)cc2)c1	43021821	ZMTBBWOKUQUMRJ-UHFFFAOYSA-N	382.483	4.838	0	1	GJAF	
CC1(C)CN(Cc2ccc(Oc3ccc(C(N)=O)cn3)cc2)[C@@H]1c1ccccc1	73141965	SANDEZFLUQQASO-JOCHJYFZSA-N	387.483	4.556	0	1	GJAF	
Cn1/c(=N/c2ccccc2)[nH]c2cnc(Nc3cccc(OC(F)(F)F)c3)cc21	82082038	VPMHCCDQSUBNIK-UHFFFAOYSA-N	399.376	4.776	0	1	GJAF	
Clc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1	95594149	WUKGMFLNNJTTKN-UHFFFAOYSA-N	386.908	4.929	0	1	GJAF	
COc1cc(OC)c2nc(-c3ccc(-c4ccc(C(=O)O)cc4)c(C)c3)[nH]c2c1	586879727	QCKCALRELUJCAK-UHFFFAOYSA-N	388.423	4.921	0	1	GJAF	
Cc1cc2[nH]c([C@@H](c3ccc(Br)cc3)N3CCCC3)nc2c(C)n1	586986327	WHJXQEMAXSUGNE-GOSISDBHSA-N	385.309	4.522	0	1	GJAF	
Fc1cnc(Br)c2[nH]c(-c3cc(-n4cccc4)ccc3Cl)nc12	587051100	UNSQMDMAKFKYJY-UHFFFAOYSA-N	391.631	4.971	0	1	GJAF	
CCCCOc1cc2nc(Cc3cc(N)ccc3F)[nH]c2cc1Br	587141598	WNQCTOUAVULPQN-UHFFFAOYSA-N	392.272	4.816	0	1	GJAF	
COc1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)nn1-c1ccccc1F	587156860	UDRSJBMUHNWCOL-UHFFFAOYSA-N	376.313	4.582	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCNc3ccc(F)cc32)[C@@H]1c1ccc(F)cc1	587335955	PMGVZIPEVFPOLP-FYYLOGMGSA-N	393.389	4.740	0	1	GJAF	
C[C@@]1(c2cc(F)ccc2N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339691	WLFZAJPCUZONCL-UNMCSNQZSA-N	381.378	4.527	0	1	GJAF	
Cc1nc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)sc1C	587373313	IIPLKSRABVFLTQ-RXVVDRJESA-N	383.444	4.879	0	1	GJAF	
C[C@]1(c2ncc(Cl)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587375601	NBKLBUBAMHOVAP-APWZRJJASA-N	389.835	4.916	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Cl)cc1)([C@H](O)c1ccccc1)O2	587377131	HDDWCOSUTIUDKY-DHIUTWEWSA-N	393.870	4.825	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)cc(OC)c1OC)CC2=O	587458920	AOLHWCRUBJLGDL-KRWDZBQOSA-N	376.836	4.722	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(O)ccc(Cl)c1F	587553926	BXQQPSOSGCBEDX-UZLBHIALSA-N	386.762	4.593	0	1	GJAF	
CCOc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F	587559064	VOBZRKVDUXPRQE-REWPJTCUSA-N	394.398	4.807	0	1	GJAF	
C[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(F)ccc2O1	587570732	PFRUQZCZZPEIFK-QPTLAOIZSA-N	392.382	4.559	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CCc1cccc2ccncc12	587584497	AMHABJZCHXBOHW-GMAHTHKFSA-N	397.430	4.903	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1sc(Cl)nc1Cl	587616295	ZYDJBLNLBYNNAV-BXUZGUMPSA-N	394.235	4.858	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(Cl)c(Cl)c2)N1	587708025	XMETZECVDDUAFT-WJWGPLDTSA-N	390.083	4.914	0	1	GJAF	
COc1cccc([C@]2(C3CC3)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587805377	DFSGNOFSDQGFTM-ODXCJYRJSA-N	390.296	4.785	0	1	GJAF	
COc1ccc([C@]2(C3CC3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587807249	KJEYPUWLINOAEK-ODXCJYRJSA-N	390.296	4.785	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1nccc(-c2ccccc2OC)n1	587871295	FEPRFIJAYHJEPV-UHFFFAOYSA-N	390.418	4.543	0	1	GJAF	
Cc1ccccc1-c1noc(CCC(=O)n2nc3cc2Oc2ccc(F)cc2-3)n1	587873688	KKSZTVKGACBSNX-UHFFFAOYSA-N	390.374	4.426	0	1	GJAF	
O=S(=O)(c1ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2c1)C(F)(F)F	587964774	HVHQACNDTFTWSY-UHFFFAOYSA-N	396.434	4.696	0	1	GJAF	
CC(=O)Nc1cc(C(=O)NC2CCCCC2)ccc1Sc1ccc(F)cc1	618007436	NZCTUTOVJMNFPP-UHFFFAOYSA-N	386.492	4.998	0	1	GJAF	
Brc1ccc2c(c1)[C@@](c1ccccn1)(c1cccs1)NC1(CC1)C2	961746025	CEVNWWOEIJBICH-HXUWFJFHSA-N	397.341	4.876	0	1	GJAF	
CCCCCC[C@@]1(C(=O)O)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962637823	PJKONFXKWWYIMS-RDGATRHJSA-N	392.543	4.684	0	1	GJAF	
S=c1[nH]c2c(c3nnnn13)[C@H](c1ccccc1)c1ccc3ccccc3c1O2	1857539981	VFPOUXJNJCXNBY-MRXNPFEDSA-N	383.436	4.621	0	1	GJAF	
Cc1ccc(-c2nc3c(s2)-c2ccc([C@H]4CC[C@](N)(CO)C4)cc2CC3)cc1	1857775207	PHGRGCQGIDXULA-YADARESESA-N	390.552	4.841	0	1	GJAF	
CCCCC[C@@H]1C[C@H](CNC)[C@]2(C1)C[C@@H]1[C@H]2[C@@H](O)C[C@@]2(C)CCC[C@@]1(O)C2	2356349602	JQSWXBHMCRTKRJ-PVZWBZQNSA-N	377.613	4.511	0	1	GJAF	
CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4C[C@@H]5CC[C@@H]6CCC[C@@]67CC[C@@]5(C7)[C@@]3(C)[C@@](C)(C4)[C@]12O	2356442576	IJGTUSSWCLJELM-RNYZQRHGSA-N	398.587	4.754	0	1	GJAF	
CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(Oc2ccccc2)cc1	2356605184	WMZGLBPNDYEISB-WSTZPKSXSA-N	379.504	4.721	0	1	GJAF	
CC(C)=CC[C@H](O)C(C)=CCOc1ccc(CCNC(=O)c2ccccc2)cc1	2356659461	FDTDKBQVKSHHIE-DEOSSOPVSA-N	393.527	4.701	0	1	GJAF	
COc1ccc(C=CC(=N)C=C2C(=O)Nc3cc(Br)ccc32)cc1	2356812268	BJBDVWJMRSHUFX-UHFFFAOYSA-N	383.245	4.526	0	1	GJAF	
CCC[C@H]1[C@@H](NC(=O)/C=C/c2ccccc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13	205712515	ZTMFAIPJCHHUGM-VAMIOCTNSA-N	394.559	4.556	0	3	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@]1(C)C=C[C@H](C(C)C)C[C@H]1C2	15210137	JXMFDZNLCLUMOF-XAPDGSRCSA-N	386.488	4.681	0	1	GJAF	biogenic
COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC	26573068	PSEOWXHNKGQICS-MOPGFXCFSA-N	382.504	4.555	0	1	GJAF	
CSc1sc(C(=N)N)cc1-c1csc(Nc2ccc(N(C)C)cc2)n1	28006690	FJPXRXLMSZWSFX-UHFFFAOYSA-N	389.575	4.687	0	1	GJAF	
CCCC(=O)c1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	28569371	GWTRCRLHSWPDGO-UHFFFAOYSA-N	395.299	4.945	0	1	GJAF	
CCOc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3Cc2ccccc2)c1	28888255	XXEKARPYHMXMAZ-UHFFFAOYSA-N	384.479	4.783	0	1	GJAF	
O=C1NC[C@@H](c2ccccc2)C12CCN([C@@H]1CCCC[C@H]1c1ccccc1)CC2	36222065	MMAYPVADBNWURJ-KMDXXIMOSA-N	388.555	4.709	0	1	GJAF	
CC/C=C\C/C=C\C/C=C\C=C/C/C=C\C/C=C\CCC(=O)NC[C@H](O)CO	66112411	KZYFDTNIWUYXBZ-SDEISKPGSA-N	387.564	4.544	0	1	GJAF	
Cc1ccc(CSc2nc(CN3CCCc4ccccc43)c(C)c(=O)[nH]2)cc1	72177706	UWFRZESQKVZHLE-UHFFFAOYSA-N	391.540	4.632	0	1	GJAF	
C[C@@H](Oc1cc(-c2cn(C)cn2)cnc1N)c1c(Cl)ccc(F)c1Cl	72180312	WLWMSFIVIJARDB-SECBINFHSA-N	381.238	4.650	0	1	GJAF	
CCOc1ccccc1-c1nc(CN2CCN(c3cc(C)ccc3C)CC2)co1	72185151	KMNMTGNBKIGHKH-UHFFFAOYSA-N	391.515	4.679	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cccs2)C2=C(O)CCCC2=N1	104004062	AWXOCEQTYVGCLO-FQEVSTJZSA-N	379.485	4.898	0	1	GJAF	
COc1ccccc1Oc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1	145792199	IITPXXBBXMZIJE-UHFFFAOYSA-N	382.504	4.527	0	1	GJAF	
CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3ccc(C(=O)O)cc3)cc12	149736928	XCMJYSZNLFSWSM-UHFFFAOYSA-N	389.382	4.964	0	1	GJAF	
Cc1cnc(-c2ccccc2CO)nc1NCc1ccc(-c2cccnc2)cc1	169303106	JVVYFIUJIJIECF-UHFFFAOYSA-N	382.467	4.618	0	1	GJAF	
CN(C)c1cc[n+](CCCCCCCCCCC[n+]2ccc(N(C)C)cc2)cc1	169325364	NBJOXOZCNJHOQM-UHFFFAOYSA-N	398.639	4.605	0	1	GJAF	
CC(C)(C)CCN1C[C@@H]2CC[C@@H](NC(=O)c3ccc(Cl)cc3Cl)[C@H]2C1	261185144	XFFZKRBTUAINIL-QANKJYHBSA-N	383.363	4.870	0	1	GJAF	
O=[S@](Cc1nc2cc(Cl)cnc2[nH]1)C(c1ccccc1)c1ccccc1	586961560	VXOZDVGJDFGROA-AREMUKBSSA-N	381.888	4.650	0	1	GJAF	
Fc1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1F	586985575	OUYXUWIKYPOUIP-QGZVFWFLSA-N	392.247	4.789	0	1	GJAF	
CCc1noc([C@@H]2CCc3nc4c(C)ccc5c4c(c3C2)-c2ccccc2C5=O)n1	587096568	LPFDFPOHXUFQJC-CQSZACIVSA-N	395.462	4.973	0	1	GJAF	
Nc1ccc(-c2ccc3nc([C@H]4C[C@H]4c4cccc(F)c4F)[nH]c3c2)cc1N	587152225	KREMFUQJRXIAEW-GJZGRUSLSA-N	376.410	4.944	0	1	GJAF	
C[C@@]1(c2ccc(C=O)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587373234	HTLAANBTZMBFHV-CTNGQTDRSA-N	382.412	4.680	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2c(Cl)cccc21	587380837	XFAUSAKTUVMLTK-HSZRJFAPSA-N	389.838	4.684	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Cc4ccc(Cl)nc4)cc1)[C@@H](C2)C3=O	587422846	VEMGQIZSHRMMSH-MBSDFSHPSA-N	391.854	4.823	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(N3CCCC3)c(F)c1)CC2=O	587466155	KBJCZIIMQAAKKO-QHCPKHFHSA-N	383.463	4.965	0	1	GJAF	
CCCCC[C@@H](C(=O)OCC)[C@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587486015	XTEOQUYNUGSHJU-JTSKRJEESA-N	376.493	4.828	0	1	GJAF	
O=C1C[C@@H](c2n[nH]c3ccc(Br)cc23)Oc2c1ccc1c2CCCC1	587495350	COSCYSBHMFOXIN-SFHVURJKSA-N	397.272	4.911	0	1	GJAF	
O=C1C[C@H](c2cn(Cc3ccc(Cl)cc3)nn2)Oc2c1ccc1c2CCCC1	587501437	OIQQLDHVJGVCKF-OAQYLSRUSA-N	393.874	4.565	0	1	GJAF	
CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](C1)C[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587518740	OLZHIBPYHGTPFM-XKPFWTEKSA-N	397.515	4.546	0	1	GJAF	
COC(=O)c1[nH]c2ccccc2c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587521077	ADKUBPPUWFTFQL-IBGZPJMESA-N	375.424	4.540	0	1	GJAF	
Cc1[nH]c(C(=O)O)c(C(C)C)c1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587524796	KIFRAGZFCLMENH-HSZRJFAPSA-N	381.472	4.904	0	1	GJAF	
COc1c(C)cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587596965	XTBXTDNRQXASMP-YKSBVNFPSA-N	390.435	4.895	0	1	GJAF	
COc1ccc([C@@]2(C(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587599227	DGZBSSMIYKZGBR-ZJSXRUAMSA-N	390.435	4.914	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccco2)(C(F)(F)F)N1	587709057	HPGNIMHZRHQSCB-RMLUDKJBSA-N	378.163	4.521	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCC2)N[C@H](C)Cc2ccc(F)c(Br)c21	587811096	VBZXDIRMXLFRTK-ODXCJYRJSA-N	390.296	4.711	0	1	GJAF	
CCOCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587811941	XZYZITVKJXMBGT-CWTRNNRKSA-N	394.284	4.585	0	1	GJAF	
Cc1cc(C(=O)O)cc(C)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587829878	YPKPNQOWZDJHGM-BBATYDOGSA-N	392.268	4.527	0	1	GJAF	
CC[C@@]1(c2ccc3c(c2)CCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21	587837068	ZEAWMHHHIGKISN-YUNKPMOVSA-N	390.296	4.711	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2ccc(F)c(Br)c2[nH]1	587929439	JSGWHCGUUGKLHI-ZMZPIMSZSA-N	375.241	4.918	0	1	GJAF	
Cc1nc(C)c(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)s1	653675509	JLWRTIPIGXDNEG-LBPRGKRZSA-N	394.496	4.820	0	1	GJAF	
CC(C)=CCc1c(O)cc(O)c(-c2c(O)cc(O)c(CC=C(C)C)c2O)c1O	653869546	NJGCFJGGHYBBRN-UHFFFAOYSA-N	386.444	4.605	0	1	GJAF	biogenic
Cc1nn(C[C@@]2(C)NC3(CC3)Cc3ccc(Br)cc32)c(C)c1Cl	961750922	QEUPOVWSWLYOJJ-QGZVFWFLSA-N	394.744	4.510	0	1	GJAF	
Cc1c(F)ccc2c1[C@@](c1ccco1)(c1cc3ccccc3nc1C=O)NCC2	962092311	MSZXVWIOTJYFOS-DEOSSOPVSA-N	386.426	4.525	0	1	GJAF	
Cc1ccc(C(=O)c2cc([C@@H]3c4c(F)cccc4C[C@@H]4CCCN43)n(C)c2)cc1	963100677	IUIXEODYQYGWGP-GBXCKJPGSA-N	388.486	4.814	0	1	GJAF	
Cc1ccccc1NC(=S)N[C@H](CC(C)(C)C)NC(=O)/C=C/c1ccccc1	1772596129	KJDBJGVIDAZWIZ-DAMWEWLOSA-N	395.572	4.873	0	1	GJAF	
CC(=O)NCC1=C(c2cccc3ccccc23)C[C@@H]2CC[C@H]1N2Cc1ccco1	61921147	LXXQQOBXFGACDO-UQBPGWFLSA-N	386.495	4.759	0	3	GJAF	
Cc1cnc(-c2nc3ccccc3n2[C@H](C)C(=O)Nc2c(C)cccc2C)cn1	95599808	OQTCOTQCKMXYQU-QGZVFWFLSA-N	385.471	4.618	0	3	GJAF	
CCOC(=O)/C(=C/c1ccccc1Br)P(=O)(OCC)OCC	1628685	PUTFGWYYLOSCIJ-KAMYIIQDSA-N	391.198	4.619	0	1	GJAF	
c1ccc(CCCOc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1	13559971	LDSZEQFXAQLMOV-UHFFFAOYSA-N	380.451	4.956	0	1	GJAF	
C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(Br)cc1	13740359	MCICXTYMNLLYEI-OREJSRFESA-N	386.333	4.879	0	1	GJAF	
O=C(c1ccccc1F)N1Cc2c(-c3ccc(F)cc3)ncn2-c2ccccc21	13758927	ODXNPAQCCJDHQY-UHFFFAOYSA-N	387.389	4.978	0	1	GJAF	
Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1ncccc1-c1ccncn1	14957199	QJPWLLXUZHFJGQ-UHFFFAOYSA-N	381.439	4.843	0	1	GJAF	
COc1cc(O)c(-c2ccc(OC)c3c(O)cc(C)cc23)c2c1[C@@H](C)N[C@@H](C)C2	33663658	AFHOBLZGERHVHS-UONOGXRCSA-N	393.483	4.839	0	1	GJAF	biogenic
COC(=O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1	35259959	QXAMYZXRQXXJJA-UHFFFAOYSA-N	392.455	4.899	0	1	GJAF	
O=C(c1ccccc1)c1ccc(Oc2cc(NCCc3ccccn3)ncn2)cc1	82067744	DGCMNZSHFRQULX-UHFFFAOYSA-N	396.450	4.550	0	1	GJAF	
COc1ccc2nc(N3CC(Oc4ccc([C@H](C)CC(C)=O)cc4)C3)ccc2c1	96172941	WTEYZUOIKSEEKB-MRXNPFEDSA-N	390.483	4.594	0	1	GJAF	
C[C@@H](CN1CC[C@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C)OCc1ccccc1	100919876	VCCBCXVFGHTDQN-XYURVEJXSA-N	379.544	4.912	0	1	GJAF	
CC[C@@H](Oc1ccc(Cl)c2ccccc12)C(=O)OC1C[C@@H]2CC[C@@H](C1)N2C	102083110	MQPPTYXJDNPKKO-AUSJPIAWSA-N	387.907	4.819	0	1	GJAF	
CC1(C)CC2=Nc3nc(C(F)(F)F)nn3[C@@H](c3ccccc3F)C2=C(O)C1	103539319	NECRQLFCNBGYFA-AWEZNQCLSA-N	380.345	4.744	0	1	GJAF	
CCO/C(O)=C1\C(C)=NC(S)=N[C@H]1c1cc(OCC)c(OCC)cc1Cl	103891504	RNLIYGHBUZEXHS-UYTDBDHRSA-N	398.912	4.745	0	1	GJAF	
CCOc1cccc([C@]2(N3CCN(Cc4ccccc4)CC3)[C@H]3C[C@H](C)C[C@H]32)c1	261166924	SBNRJNNLQXJARV-MYNWSPLHSA-N	390.571	4.774	0	1	GJAF	
O=C(c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2c1)N1CCOCC1	299861509	IHUICLSZPYGXAO-UHFFFAOYSA-N	375.512	4.780	0	1	GJAF	
Cc1c(Br)cnc2[nH]c(-c3cccc(-c4ccccc4CO)c3)nc12	586894667	ASAOBWAJCAVHIU-UHFFFAOYSA-N	394.272	4.855	0	1	GJAF	
CC(C)c1cc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(O)c(C(C)C)c1	586896508	NBKSTWSEEPMLMN-UHFFFAOYSA-N	392.547	4.934	0	1	GJAF	
Oc1cccc(CCc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1	586896887	LIQWMHQSWCTLOJ-UHFFFAOYSA-N	385.183	4.835	0	1	GJAF	
Cc1cc2nc(-c3cc(Br)cc(C=O)c3)[nH]c2cc1Br	586983131	WCCYRUMDNFLBDD-UHFFFAOYSA-N	394.066	4.876	0	1	GJAF	
O[C@H](c1ccc(Br)cc1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	586997822	VWGQQLBDWQGOLV-CYBMUJFWSA-N	389.146	4.565	0	1	GJAF	
C[C@]1(c2ccc3[nH]ncc3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587346079	KZXQSFBDHBHXSO-JTHBVZDNSA-N	388.398	4.682	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccccc1-c1ccc(C(=O)O)cc1)O2	587406075	FEYWZXHWOUDLGX-XMMPIXPASA-N	387.435	4.823	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(C[C@@H](c4ccccc4)Oc4ccccc41)[C@@H](C2)C3=O	587455902	QYSFOHAAOPRAOK-JTJYXVOQSA-N	384.431	4.862	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C)cnc1NC(=O)C(C)(C)C)CC2=O	587469584	JEZGPXONMWOZJH-LJQANCHMSA-N	396.487	4.739	0	1	GJAF	
Cc1nn(C(C)(C)C)c(C)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587578676	BBVDGKCNSJHBCI-KNQAVFIVSA-N	392.455	4.663	0	1	GJAF	
CCC[C@@]1(c2ccc(N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587581384	WESGHCFOJWNKPD-OFNKIYASSA-N	375.424	4.632	0	1	GJAF	
COc1ccc(CC[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1	587601608	UDWUSPJKPYGUFS-RBBKRZOGSA-N	390.435	4.672	0	1	GJAF	
CC1=C(C)O[C@](C)([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1	587619443	XWJHIHUCXNRNHS-WTIAFYNJSA-N	380.440	4.976	0	1	GJAF	
C[C@H]1C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)ccc2O1	587731105	KGFJIKBPVMPWFF-FDMGOTLNSA-N	394.259	4.676	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](CCc2nc3ccccc3o2)N1	587780296	ZXARCOXJNOWKNW-IAQYHMDHSA-N	389.268	4.938	0	1	GJAF	
COc1ccc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c(OC)c1C	587787612	MRVVFQAIDSEWNP-UHFFFAOYSA-N	387.308	4.605	0	1	GJAF	
C[C@H](Oc1ccccc1)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587795625	RSDASAOVXJSONL-QHRIQVFBSA-N	378.285	4.805	0	1	GJAF	
Cc1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C)c1O	587819819	BOINBTZUCJELJF-BLVKFPJESA-N	378.285	4.708	0	1	GJAF	
CCc1nc2c(s1)[C@]1(CCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587859092	VLLFZSSUBDDTAR-XTZNXHDOSA-N	395.341	4.721	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(Cl)nc1	587864426	GQWQRCDBGDZYHS-UHFFFAOYSA-N	395.768	4.705	0	1	GJAF	
CC1=C[C@H](C)[C@H]([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)CC1	963180163	LAESGKIZRCZPLP-VBZUEUGKSA-N	387.829	4.991	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1cccc(F)c1)c1ccccc1F	963611173	QGPOJGZPPVSDAE-MYYSRTQBSA-N	395.449	4.808	0	1	GJAF	
O=C(NCc1ccccc1)c1cccc(NCc2cc(-c3ccncc3)c[nH]2)c1	1772581898	CDRCHNJBVCLMFS-UHFFFAOYSA-N	382.467	4.619	0	1	GJAF	
CCCCN1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O	61944693	RDCDUZIFUHABOM-UHFFFAOYSA-N	396.306	4.546	0	3	GJAF	
CCN1c2ccc(/N=C(\O)c3coc(=O)c4ccccc34)cc2[C@H]2C=CC=C[C@@H]21	4192678	DJPQNIXTOACJAN-UTKZUKDTSA-N	384.435	4.847	0	1	GJAF	
O=C(NCc1ccco1)c1ccc(-n2c(-c3ccccc3)nc3cccnc32)cc1	6900739	RWSQOGHAVZBUQW-UHFFFAOYSA-N	394.434	4.611	0	1	GJAF	
O=C(O)C[C@@H](Sc1ccc(NC(=O)CC2CCCC2)cc1)c1cccnc1	13589318	YQFUOTHGVPSOSX-LJQANCHMSA-N	384.501	4.909	0	1	GJAF	
Cc1c(CN[C@@H]2CCC[C@H](C)[C@H]2C)c(C(=O)O)c(C)n1Cc1ccc(F)cc1	20415630	KNYOKOQTGPEJEC-PDSXEYIOSA-N	386.511	4.905	0	1	GJAF	
Cc1nc(-c2ccccc2)n(C)c1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O	28952009	HEWRQLQNINUEQT-IBGZPJMESA-N	390.483	4.522	0	1	GJAF	
NC[C@@H]1CCCN1Cc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)cc1	45324933	MWKGIAZITGZSBK-SFHVURJKSA-N	388.540	4.882	0	1	GJAF	
COc1ccc(Oc2c(Cl)cnn(-c3cccc4ccccc34)c2=O)cc1	66136648	DMCSOBVBUJXKJS-UHFFFAOYSA-N	378.815	4.840	0	1	GJAF	
CCCCOc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12	84603761	BUUQUJYPNFCHTQ-UHFFFAOYSA-N	392.503	4.645	0	1	GJAF	
OC[C@@H]1Nc2ccc(-c3ccccc3)cc2[C@H]2[C@@H]1CCN2Cc1ccc(F)cc1	95877409	WREHTNPVNDWWAK-IEZKXTBUSA-N	388.486	4.842	0	1	GJAF	
N=C(Nc1ccc2c(c1)SCCN2CCN1CCCCC1)c1cccs1	113971667	CMQUGJAEZYYASW-UHFFFAOYSA-N	386.590	4.584	0	1	GJAF	
CN(C)C1(c2cccc(F)c2)CCC(C)(CNC(=O)/C=C/c2ccccc2)CC1	146974271	GPWOXHLQFJGREO-OUKQBFOZSA-N	394.534	4.993	0	1	GJAF	
C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2c1cncc(F)c1)[C@H]1C[C@@H]1C1=CC(=O)NCC[C@@]13C	148067419	SBBHPJAOSNHQBK-KAJCCYLZSA-N	392.518	4.759	0	1	GJAF	
c1ccc(-c2cccc3nc(-c4cn[nH]c4)nc(NCc4ccccn4)c23)cc1	204020209	YUGSWQGWTYIQDE-UHFFFAOYSA-N	378.439	4.694	0	1	GJAF	
CCCC[C@H](C(=O)OCC)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586989189	ARXUEXAEHWGZPZ-INIZCTEOSA-N	389.451	4.989	0	1	GJAF	
Fc1cc2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c2cc1-n1cccn1	587068221	MGVBZWRLQPTOIU-UHFFFAOYSA-N	378.798	4.598	0	1	GJAF	
CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2c(O)ncnc2[nH]1	587071966	OBYHTGYIQIDSOC-DTUFIANYSA-N	375.259	4.731	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(F)cc1)(c1cccnc1)CC2=O	587469164	XHDIMQNRBWDWFH-QHCPKHFHSA-N	377.415	4.788	0	1	GJAF	
COc1ccc(-c2ncc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cn2)cc1	587515199	LTEMKTIRVYFGDT-JOCHJYFZSA-N	386.451	4.738	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)c(O)c(Cl)c1	587554881	FNAWSJOGXKWGLZ-JXFKEZNVSA-N	386.762	4.593	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCc1c(F)ccc(Cl)c12	587567947	GCZXSUULDFVMMY-KNQAVFIVSA-N	396.801	4.988	0	1	GJAF	
COc1nc2ccccc2cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587587710	PKNCDOZVQZOODL-NFBKMPQASA-N	399.402	4.652	0	1	GJAF	
CC(C)(C)OC(=O)NCCc1c(-c2ccccc2)[nH]c2c(C(=O)O)cccc12	587638154	MABSJXPFTCJOSH-UHFFFAOYSA-N	380.444	4.600	0	1	GJAF	
CCOc1cc(F)ccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587727846	PNEHDRUJBCMVNN-XTZNXHDOSA-N	382.248	4.750	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2oc3ccccc3c2N)N1	587743279	CTMRPJFKAXMZOL-DGIBIBHMSA-N	389.268	4.714	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc3cnccc23)N1	587779398	RUTLUHZJCMAAOO-YUNKPMOVSA-N	385.280	4.934	0	1	GJAF	
CC(C)CO[C@@H]1C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1(C)C	587809818	JQAVHAIKCFRJMJ-HGQUKEQDSA-N	384.333	4.789	0	1	GJAF	
CCO[C@@H]1C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C12CCCC2	587814149	YFOJLZADZDJFBM-HGQUKEQDSA-N	382.317	4.687	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cccc(C=O)c2)(C2CC2)N1	587815340	LRYCZKOGQXTQII-FKIZINRSSA-N	388.280	4.589	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(c2)CCCO3)N1	587834250	KNAFJQGGSMPXHV-WYRIXSBYSA-N	376.269	4.537	0	1	GJAF	
C[C@@H]1CCc2nc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)sc2C1	587860050	ZLZUXVPLVXAYFT-VHCOLVSPSA-N	395.341	4.793	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@@H](CCOc3ccc(Cl)c(Cl)c3)c3cccc1c32	963017126	BLXMDUQDBUBIEP-PXAZEXFGSA-N	391.298	4.557	0	1	GJAF	
CN(C)c1ccc(-n2cnc3ccc(-c4ccnc5ccccc45)cc3c2=O)cc1	1857766978	LFGPPGLIGMKECF-UHFFFAOYSA-N	392.462	4.667	0	1	GJAF	
CC[C@H](O)CNC(=O)c1c(-c2ccccc2F)noc1-c1ccc(C(C)C)cc1	775090	FOEVXLKELMHFAQ-KRWDZBQOSA-N	396.462	4.772	0	1	GJAF	
CC1=CS[C@@](OCC2CCCCC2)(c2ccc(Cl)cc2)c2noc(=O)n21	13642039	HLTSDGCLWHGDIP-IBGZPJMESA-N	392.908	4.853	0	1	GJAF	
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCCCCc1ccccc1)O2	13651312	WUMXMKPSMAAUAY-XMMPIXPASA-N	381.516	4.540	0	1	GJAF	
Cc1oc(-c2ccccc2)nc1COc1ccc(/C=C2\SC(=O)NC2=O)cc1	26577634	QORHQHBXIISUES-WQRHYEAKSA-N	392.436	4.553	0	1	GJAF	
CCS(=O)(=O)N(Cc1cccnc1)c1ccc([C@H](C)c2ccccc2)cc1	26835428	XTIIGIHYYHNDQE-GOSISDBHSA-N	380.513	4.590	0	1	GJAF	
COc1ccc(Br)cc1CCc1ccccc1-c1nc(C)cn1C	27206431	PJLYEZNPARMGLL-UHFFFAOYSA-N	385.305	4.952	0	1	GJAF	
Cn1c(-c2ccccc2)c(C2=CCC(C(=O)O)(C(=O)O)CC2)c2ccccc21	29396405	GJKZMBZFONHCOP-UHFFFAOYSA-N	375.424	4.568	0	1	GJAF	
CCN(CC)CCCCN(CC)CCNc1ccnc2cc(Cl)ccc12	45356711	RWLZYGUHXMAXNF-UHFFFAOYSA-N	376.976	4.744	0	1	GJAF	
CCOC(=O)c1cc(-c2sc(-c3cccnc3)nc2C2CCCCC2)n[nH]1	49053295	SZJNIRZZPNXKAU-UHFFFAOYSA-N	382.489	4.820	0	1	GJAF	
c1coc(-c2nc(NC[C@@H]3CCCO3)ncc2-c2nc3ccccc3s2)c1	82165673	MKKIGNYPJNAOSA-ZDUSSCGKSA-N	378.457	4.604	0	1	GJAF	
COc1cc(-c2nnc(SCc3cccc(Br)c3)o2)ccc1O	84690790	JYLWQMDFILVHND-UHFFFAOYSA-N	393.262	4.506	0	1	GJAF	
Cc1cc(C(=O)NCc2ccc(Oc3ccc(Cl)cc3Cl)c(O)c2)no1	96271640	PIMKPNCIGZXVAX-UHFFFAOYSA-N	393.226	4.718	0	1	GJAF	
CCc1nn(C)c(C(=O)NCc2cccc(Oc3ccc(C)cc3)c2)c1Cl	103296209	QCEKGKYWMDZMMX-UHFFFAOYSA-N	383.879	4.667	0	1	GJAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ccc(C(F)(F)F)cc2)n1	142094713	HNJIVAMWOZKXEL-IUODEOHRSA-N	394.397	4.650	0	1	GJAF	
CCCc1c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]c2cc(O)cc(O)c12	144707995	RODJBHPPEJXYFW-UHFFFAOYSA-N	378.255	4.789	0	1	GJAF	
CCN(CC1CCNCC1)c1ccc2c(SC)nn(-c3ccccc3)c2c1	169706028	COZYXFYBNUDNHY-UHFFFAOYSA-N	380.561	4.573	0	1	GJAF	
Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)cc1N1CCc2ncncc2C1	169710107	HARRQORMPYDLCR-UHFFFAOYSA-N	386.499	4.723	0	1	GJAF	
CCc1c(-c2cn(CC)nc2C)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586986300	AHFBEZUBHGSFSD-UHFFFAOYSA-N	383.451	4.906	0	1	GJAF	
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cccc(C(F)(F)F)c2[nH]1	587081192	XDWDCXKNVFRZPF-CYBMUJFWSA-N	378.785	4.959	0	1	GJAF	
CC(=O)Nc1cccc2c1-c1nc3cccc4c3c(c1C2)-c1ccccc1C4=O	587104403	QYUFECYMVJGXIT-UHFFFAOYSA-N	376.415	4.976	0	1	GJAF	
COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccc(Cl)nc3[nH]2)c1	587147149	IPYYRYZEGSMHNP-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
C[C@@H](Oc1ccc(F)cc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587168960	OVKIQDMVQZMBGL-MRVPVSSYSA-N	375.272	4.891	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(-c3ccccc3)nc3cc(C)ccn13)O2	587394171	RDAWZSWFVFMQLM-HXUWFJFHSA-N	383.451	4.907	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](Cc1ccc(Cl)cc1)(c1ccccn1)[C@@H](C2)C3=O	587418378	AQOAOBAQKBHQAZ-FDDCHVKYSA-N	391.854	4.629	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cnn(-c3ccccc3F)c1)CC2=O	587467766	RGGKGTMHISFXEK-QFIPXVFZSA-N	380.419	4.550	0	1	GJAF	
COC(OC)c1c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccnc1Cl	587500406	OPFCGEORIVAKFP-QGZVFWFLSA-N	387.863	4.612	0	1	GJAF	
CCOC(=O)[C@H]1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587520647	AEAMHTGMQNNOOO-UQBPGWFLSA-N	390.479	4.867	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2cc(F)ccc12	587570297	OFFXTTSCFFKYCB-SIKLNZKXSA-N	375.355	4.716	0	1	GJAF	
C[C@@]1(Cc2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587588802	LSEAEESBMVBEQY-URXFXBBRSA-N	385.419	4.837	0	1	GJAF	
CC(C)C[C@@]1(c2cccnc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587773489	JENRHXHPEZKEOS-DJJJIMSYSA-N	377.301	4.807	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nc(C)nc(Cl)c1C	587861674	WQXYZYJQQHSLHL-UHFFFAOYSA-N	382.773	4.627	0	1	GJAF	
Fc1cc2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc2cc1Br	587951404	ULUAJAQDDGKUBT-UHFFFAOYSA-N	379.273	4.950	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1ccc(SC(F)F)cc1	963607152	JFFQWFATGATUJZ-ODXCJYRJSA-N	379.472	4.816	0	1	GJAF	
CCCOc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2CCOCC3)ccc1F	1772640052	OQBUKKQQCODHGN-UHFFFAOYSA-N	395.478	4.730	0	1	GJAF	
COc1ccc(NC(=O)C2CCN(c3nc(C)ccc3Cl)CC2)cc1Cl	1857544147	FMQKIVQNRWRLNA-UHFFFAOYSA-N	394.302	4.561	0	1	GJAF	
FC(F)(F)c1ccc(CN=c2[nH]c(-c3ccc4c(c3)OCO4)cs2)cc1	1857647003	ITLOWXAFSCJVFB-UHFFFAOYSA-N	378.375	4.592	0	1	GJAF	
NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(Cl)cc3Cl)no2)c1F	1857648399	HQEWQAZSXCQWOG-UHFFFAOYSA-N	399.180	4.605	0	1	GJAF	
O=C(Nc1ccc(Cl)c(-c2nnc3c(Cl)cccn23)c1)c1ccccc1	1911584027	RKJXWQIGJPONJM-UHFFFAOYSA-N	383.238	4.955	0	1	GJAF	
CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2[C@H](OC(=O)C=Cc2ccc(O)cc2)C1	2356601025	GXBJQSIDGYHXDO-BUZMGHMJSA-N	384.516	4.861	0	1	GJAF	
COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5cccnc5)cc34)c2c1	4258345	GRMIDXUPMOYGMU-UHFFFAOYSA-N	395.466	4.836	0	1	GJAF	
O=C(NCc1ccc2ccccc2c1)[C@H]1CCCN1CCc1c[nH]c2ccccc12	13440183	KYHOUNVEHRNHKW-RUZDIDTESA-N	397.522	4.644	0	1	GJAF	
CCCOc1cccc2c(C[C@H](C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12	13488835	GOYCSHYIDOQMRL-YWZLYKJASA-N	386.923	4.864	0	1	GJAF	
Fc1cnc(-c2cc(-c3cnnc(-c4ncccc4F)c3)ccc2F)c(F)c1	13686177	BCEWAHBYIZQWJY-UHFFFAOYSA-N	382.320	4.824	0	1	GJAF	
CN(C)Cc1cccc2[nH]c(-c3nc(CCc4ccc(Cl)cc4)no3)cc12	36311383	QWPLFZWMOLKQEI-UHFFFAOYSA-N	380.879	4.718	0	1	GJAF	
O=C(Nc1nc2ccccc2c2cn(-c3ccc(Cl)cc3)nc12)c1ccncc1	40393948	HEQDRFVPVBRJKB-UHFFFAOYSA-N	399.841	4.874	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC(c2ccc(C(=O)Nc3ccc(O)cc3)cc2)CC1	40900038	IPRUDYYMXJZVGI-UHFFFAOYSA-N	396.487	4.759	0	1	GJAF	
Cc1ccc(C(=O)c2nc(N[C@H](C)c3ccccn3)nc3ccsc23)s1	48998850	HCLCMAAQZWVUMV-GFCCVEGCSA-N	380.498	4.860	0	1	GJAF	
CNc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1	59813888	IQHNNKOHVQMLOO-UHFFFAOYSA-N	378.501	4.680	0	1	GJAF	
Cc1ccccc1C(=O)/N=c1\[nH]c2ccccc2n1Cc1ccc(Cl)cc1	66148901	LEVKCXGFIWHMKH-UHFFFAOYSA-N	375.859	4.721	0	1	GJAF	
O[C@@](c1ccc(Cl)cc1)(c1cccnc1)c1ccc(Br)cc1F	72101537	NDHDCYYILNODGS-SFHVURJKSA-N	392.655	4.921	0	1	GJAF	
CC[C@@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccccc2F)n1	82152749	NGZLQFIDEWIDIN-OWCLPIDISA-N	384.499	4.611	0	1	GJAF	
Cc1ccccc1CNc1ncnc2c1nc(C(C)C)n2CCc1ccccn1	82180449	CJOUZLRMGXYWJC-UHFFFAOYSA-N	386.503	4.508	0	1	GJAF	
CN(C)c1ccc(C(=O)N[C@H]2CC23CCN(c2ccccc2)CC3)c2ccccc12	95576020	YRSKXNMLVOESOK-DEOSSOPVSA-N	399.538	4.695	0	1	GJAF	
O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@H](O2)[C@H]1/C=C/[C@@H](O)CCc1ccccc1	100799939	RDLAXLDILGQZHL-KCZBTQDXSA-N	384.516	4.531	0	1	GJAF	
Brc1cccc2c1N1Cc3cccc(Br)c3N(C2)C1	103179894	PBCIBTGXOMQYJE-UHFFFAOYSA-N	380.083	4.509	0	1	GJAF	
COC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@H]1c1ccc(OC)c(O)c1	103232698	HILBWOZKPUQKAV-NRFANRHFSA-N	376.408	4.525	0	1	GJAF	
CC1=NC(C)=C(C(=O)OCC(C)C)[C@@H](c2cccnc2)/C1=C(/O)OCC(C)C	103627285	LQRWVOANSAPEBH-HUZQBFDWSA-N	386.492	4.555	0	1	GJAF	
Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc3c2ccn3C(C)C)nc1	142540842	BBLMJFGGRMTWML-UHFFFAOYSA-N	399.498	4.621	0	1	GJAF	
C[C@H](CN)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1Cl	150013260	HTAHPAWNGWMTSK-SNVBAGLBSA-N	384.888	4.831	0	1	GJAF	
O=C1N=C2/C(=C/c3ccc(Cl)cc3)CNC[C@@H]2[C@H](c2ccc(Cl)cc2)N1	169729997	KYRHFJFGKUVOHZ-OZNDBLHSSA-N	386.282	4.502	0	1	GJAF	
COc1ccc(C=O)c2cc(-c3nc4c(C)c(Br)ccc4[nH]3)oc12	586902611	ANJUHROMXCZEIP-UHFFFAOYSA-N	385.217	4.868	0	1	GJAF	
CC(C)OC(=O)C1(c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)CC(F)(F)C1	587131107	XWALYNRCNNXQDJ-UHFFFAOYSA-N	396.743	4.854	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](CC1CC1)(c1ccc(Br)cc1)[C@@H](C2)C3=O	587416816	FZESAJODWMGYGD-UWJYYQICSA-N	399.284	4.901	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(C[C@H](C)c4c(Br)cccc41)[C@@H](C2)C3=O	587418642	UQDLFAYSFPSDIN-YOKVUHJFSA-N	385.257	4.608	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(CCc1ccc(C(F)(F)F)cc1)[C@@H](C2)C3=O	587420910	IARUZHLGYTZPMN-OXJNMPFZSA-N	376.374	4.853	0	1	GJAF	
CCCOc1c(Cl)cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC	587421409	LSWDKKJZDCMAPJ-VLIAUNLRSA-N	388.847	4.635	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](C1(NC(=O)OC(C)(C)C)CCCC1)CC2=O	587471563	TXBJAVOXBCSQQC-GOSISDBHSA-N	389.492	4.516	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)([C@H]1CCN(Cc3ccccc3)C1)CC2=O	587481958	YHMMHFAEKZIPQX-MHECFPHRSA-N	379.500	4.591	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc3ccc(OC)cc3nc1OC)CC2=O	587487042	CUZJVJWMCHWKIC-NRFANRHFSA-N	393.439	4.617	0	1	GJAF	
O=C1C[C@H](c2cccc(OC(F)(F)F)c2O)Oc2c1ccc1c2CCCC1	587502126	CUPYIPJWGXQSDK-QGZVFWFLSA-N	378.346	4.876	0	1	GJAF	
COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1-n1cnc(C)c1	587513991	CVMUSKUCGJJGOP-JOCHJYFZSA-N	388.467	4.775	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514241	WEJXCEPXPAKSJH-XXBNENTESA-N	385.504	4.737	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Cl)nc1Cl	587554300	WZBDUWGZTKFQHA-CRAIPNDOSA-N	388.206	4.797	0	1	GJAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@H]2N=O	587574497	XBLLPPMISYPULN-HNMYBCAHSA-N	393.439	4.684	0	1	GJAF	
CC(C)[C@@]1(c2ccsc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587614125	QXUSYBYQCCLSHP-UTKZUKDTSA-N	381.453	4.549	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnccc2C(F)(F)F)N1	587710978	IIYCOQYPNIXYBD-ANRSDYALSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(-c3ccccc3)[nH]2)N1	587794906	WGUITFHUXNMWQU-VOJFVSQTSA-N	386.268	4.602	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cccc(C=O)c2)(C2CC2)N1	587815001	JKNHLUQWZWRVHL-FKIZINRSSA-N	388.280	4.589	0	1	GJAF	
CC(C)C(=O)[C@@H]1CCCC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587824472	WZANEDQHTNADLH-UHYGZKCKSA-N	382.317	4.733	0	1	GJAF	
COc1c(F)cccc1[C@@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1	962703565	NEUHNOGRBACDKL-LHSJRXKWSA-N	375.484	4.601	0	1	GJAF	
COC[C@]1(c2cccc(Cl)c2F)c2cccc(Br)c2CCN1C	963279689	IUKCLCZLOLYYGY-GOSISDBHSA-N	398.703	4.620	0	1	GJAF	
Cc1cc(Cl)c2oc(C(=O)N3CCC(O)(c4ccccc4)CC3)c(C)c2c1	11720133	HPGTZOYRBXTCJE-UHFFFAOYSA-N	383.875	4.827	0	3	GJAF	
Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)c4cccnc4)C3)c2)c1	14981067	YNUGLRXGJMEMTJ-JOCHJYFZSA-N	399.494	4.548	0	3	GJAF	
Cc1cc(NC(=O)c2c(C)noc2NCc2ccncc2)ccc1C(F)(F)F	28890171	YIPHKADDOQHJNE-UHFFFAOYSA-N	390.365	4.570	0	1	GJAF	
O=C1C[C@H](O)C[C@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2ccccc2)O1	29411247	YTUFBVSBCXFOAL-ZWOPJXCPSA-N	393.266	4.652	0	1	GJAF	
Clc1ccc2c(c1Nc1ncnc3cccc(Oc4ccncc4)c13)OCO2	37858295	PHAAIKAANHPKFM-UHFFFAOYSA-N	392.802	4.943	0	1	GJAF	
Cc1cc(CNCC2CCC(CNCCCc3ccccc3)CC2)ccc1O	45228549	QTUYVNZOQILBCY-UHFFFAOYSA-N	380.576	4.819	0	1	GJAF	
S=c1sc2c(ncn3nc(-c4ccco4)nc23)n1-c1ccc(Cl)cc1	49072969	PJHIANAJWSDAOF-UHFFFAOYSA-N	385.861	4.773	0	1	GJAF	
Cc1ccc2c(CC(=O)Nc3nc4ccc(Cl)cc4s3)cc(=O)oc2c1C	71333975	GMUVOIZPKJWXGH-UHFFFAOYSA-N	398.871	4.854	0	1	GJAF	
CNc1ccc2cc(-c3ccc(OCCOCCOCCF)cc3)ccc2c1	72108539	BFGIGTCXBKRRPE-UHFFFAOYSA-N	383.463	4.930	0	1	GJAF	
CCCCNc1ncc(C(=O)NCC2CCCCC2)c(-c2cccc(C)c2)n1	82145015	YCUDNAJRFHMBIF-UHFFFAOYSA-N	380.536	4.974	0	1	GJAF	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1	95602595	NYEVDPSLRFLBRX-CYBMUJFWSA-N	393.830	4.949	0	1	GJAF	
O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1Cn1ccc2ncnc-2c1	100062247	QNTQEBDFEDTHGD-UHFFFAOYSA-N	397.265	4.990	0	1	GJAF	
Cc1nn(-c2ccccc2)c(-c2ccccc2)c1[C@H]1CC(c2cccc(N)c2)=NN1	103220746	QZOFLSWAOLIEQR-HSZRJFAPSA-N	393.494	4.869	0	1	GJAF	
OC1=C2C(=Nc3nc(-c4cccnc4)nn3[C@@H]2c2ccc(Cl)cc2)CCC1	103541786	UXQUTPQZYDTEAC-GOSISDBHSA-N	377.835	4.665	0	1	GJAF	
CCCCCCc1ccc(C(=O)NCC(=O)N[C@H]2CCCc3ccccc32)cc1	141521847	JZZXFSWUEYNLNZ-QHCPKHFHSA-N	392.543	4.733	0	1	GJAF	
CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)c1	143327129	OTJAHVKXYHAMMW-QFIPXVFZSA-N	397.396	4.834	0	1	GJAF	
O=c1[nH][nH]c(-c2ccc(Br)cc2)c1Cc1c(O)ccc2ccccc12	169311760	BMIKBFMRPTUDFW-UHFFFAOYSA-N	395.256	4.582	0	1	GJAF	
O=C(O)Cc1ccc2c(C3CC3)nn(Cc3c(Cl)cccc3Cl)c2c1	205666221	IPKPKRCWBHIYMX-UHFFFAOYSA-N	375.255	4.896	0	1	GJAF	
CN1CCC(c2cc3c(-c4nc(NCC5CC5)ccc4Cl)ccnc3[nH]2)CC1	226052904	OYXOGYQPUARIKH-UHFFFAOYSA-N	395.938	4.909	0	1	GJAF	
O[C@@]1(c2ccc(Cl)cc2)C[C@@H]2CC[C@H](C1)N2CCCOc1ccc(F)cc1	254111036	AWIYLVWAILOVMX-VTYHHJSWSA-N	389.898	4.763	0	1	GJAF	
CSc1nccc(N2CCC(N(C)Cc3c(Cl)cccc3Cl)CC2)n1	299861380	KZHNAVAAZZUEKQ-UHFFFAOYSA-N	397.375	4.606	0	1	GJAF	
CC(C)Oc1cc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc2cc1Br	586916531	AOLUAAXBDFNSKC-UHFFFAOYSA-N	399.244	4.886	0	1	GJAF	
Cc1cc(Cl)cc2nc(CCn3ncc4cc(Br)ccc43)[nH]c12	587001712	FYZPFSJBHZIYOR-UHFFFAOYSA-N	389.684	4.880	0	1	GJAF	
COC(=O)c1cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cn1C	587099080	WUXOOLQBIXDETR-UHFFFAOYSA-N	382.419	4.547	0	1	GJAF	
FC(F)(F)c1ccn(Cc2cc(-c3nc4cc5ccccc5cc4[nH]3)no2)n1	587118481	NJNOKPKNXIWKKA-UHFFFAOYSA-N	383.333	4.635	0	1	GJAF	
Fc1cc(F)c(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1Br	587138120	WSLVNEAAAAGGLU-UHFFFAOYSA-N	389.102	4.592	0	1	GJAF	
O=C(CCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)Nc1cccc(F)c1	587162800	LPUHRSZFJMFPPH-UHFFFAOYSA-N	385.748	4.946	0	1	GJAF	
Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cc4c(cc3[nH]2)OCO4)c1	587195284	GCTLBCUPLCRPNZ-UHFFFAOYSA-N	381.432	4.638	0	1	GJAF	
Cc1nc2nc(-c3ccc(-c4ccccc4N)cc3)[nH]c2cc1Br	587250043	FUZRWYUOVMRBDP-UHFFFAOYSA-N	379.261	4.945	0	1	GJAF	
COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(F)c1	587335968	RXPNLNQCLJKXHF-GMAHTHKFSA-N	396.389	4.953	0	1	GJAF	
CN1CC[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21	587344981	OIEHHSICZQUTDA-ISKFKSNPSA-N	389.426	4.626	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OC(F)(F)F)cc1Cl)[C@@H](C2)C3=O	587419658	DLSUSDJZMDFCDM-SJCJKPOMSA-N	384.737	4.736	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccc(Br)s1)(C1CC1)[C@@H](C2)C3=O	587453219	WFYGEDHMUORVMO-KPZWWZAWSA-N	391.286	4.572	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(C4CC4)oc4ccc(OC)cc14)[C@@H](C2)C3=O	587453748	GQEZZGVUGAEZJO-QMHKHESXSA-N	376.408	4.816	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](Cc1ccc(Br)cc1)CC2=O	587458314	RRYADVKKEBNNHI-AWEZNQCLSA-N	375.262	4.684	0	1	GJAF	
CCc1ccc(NC(=O)C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587510991	IDQJTBWTIRWKJL-XMMPIXPASA-N	377.484	4.881	0	1	GJAF	
CCOC(=O)[C@@H]1CCc2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587524379	NHHUIZFJVDBRJC-OFVILXPXSA-N	390.479	4.552	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)cc(C(=O)O)c2)N1	587699993	LEXFAQBNHIUHRV-VPTHRUTESA-N	398.659	4.563	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnc(C(F)(F)F)c2)N1	587723276	WJIIZPQIDCGQLY-GLEZIHRCSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3cccc(F)c3n2)N1	587738809	QSUCEILRKKSGGF-DGIBIBHMSA-N	389.243	4.899	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCNc3ccccc32)N1	587799441	XCONWJJRTUHNDO-CWTRNNRKSA-N	375.285	4.572	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccc(C=O)c2)(C2CC2)N1	587815006	JKNHLUQWZWRVHL-ODXCJYRJSA-N	388.280	4.589	0	1	GJAF	
COC(=O)c1ccc2nc(Cc3ccc(-c4ccccc4C)cc3)[nH]c2c1OC	587959840	QTHOLHMIEBDUCU-UHFFFAOYSA-N	386.451	4.924	0	1	GJAF	
COc1ccc2c(c1OC)[C@](C)(CCc1ccc(F)c(F)c1)N(C)[C@H](C)C2	962558102	ANQUQAUSWYTURC-PEBXRYMYSA-N	375.459	4.706	0	1	GJAF	
CC[C@@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccncc3)nc21	1857617089	YIKPHTAVPWOHFU-FQEVSTJZSA-N	384.418	4.575	0	1	GJAF	
CC(C)(C)c1noc(-c2cccc3ccccc23)c1C(=O)N[C@@H]1CCCC[C@H]1O	775546	YGJJCJKVOMWOOW-RTBURBONSA-N	392.499	4.826	0	1	GJAF	
Cc1cccc2c1-c1sc(C(=O)N3CCN(c4ccccc4)CC3)cc1CO2	4909426	PYLFOYCDNIMSAM-UHFFFAOYSA-N	390.508	4.578	0	1	GJAF	
CN(c1nnc(NC(=O)Nc2ccccc2C(F)(F)F)s1)C1CCCCC1	8587577	QLOTVORCELQVPO-UHFFFAOYSA-N	399.442	4.970	0	1	GJAF	
Cc1cc2c(cc1C)NC(=O)CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2	13743140	NSFDNEPKNVQQLT-UHFFFAOYSA-N	395.466	4.809	0	1	GJAF	
CC(C)(C)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1	14968422	SSCNATXKRJIYOP-UHFFFAOYSA-N	380.332	4.962	0	1	GJAF	
CCOc1ccccc1CNCc1cccn1-c1sc(C)c(C)c1C(=O)O	21935437	LTRAGZNTDFDWJF-UHFFFAOYSA-N	384.501	4.542	0	1	GJAF	
Cc1ccc(NC(=O)c2ccc(-c3cc(N)n(-c4ccc(C)cc4)n3)cc2)cc1	26380529	CGBDSSPAQSACGW-UHFFFAOYSA-N	382.467	4.991	0	1	GJAF	
O=C(N[C@H]1CCN(Cc2ccc(F)cc2)C1)c1ccc(-c2cccs2)cc1	28529331	MPSHNCDBMKEJJX-FQEVSTJZSA-N	380.488	4.559	0	1	GJAF	
O=C1[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](/C=C/c2ccccc2)N1c1ccccc1	72178503	YWFGRRUJWFBICN-RKEDLRMNSA-N	392.462	4.615	0	1	GJAF	
c1nc(NC2CCCCCC2)c2nc(-c3ccsc3)n(C[C@@H]3CCCO3)c2n1	82190314	YEQCSHBSSGLNCF-KRWDZBQOSA-N	397.548	4.869	0	1	GJAF	
CCC1=C(Sc2ccccc2)[C@H](COC2CCCCC2)C(=S)NC1=O	102808798	JNFNMQBALJOJKX-KRWDZBQOSA-N	375.559	4.866	0	1	GJAF	
O=C(O)c1cc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2cc1O	144435594	XRZLNHWYQMDMBP-UHFFFAOYSA-N	378.334	4.646	0	1	GJAF	
O=C1c2ccoc2CC[C@@H]1Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	586906277	APZQTUFJPUJFIU-MRVPVSSYSA-N	384.741	4.696	0	1	GJAF	
Cc1ccc(NC(=O)CSCCc2nc3ccc(C(F)(F)F)cc3[nH]2)cc1	586970145	HIFABTDVJOBCOV-UHFFFAOYSA-N	393.434	4.805	0	1	GJAF	
Fc1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1F	586985574	OUYXUWIKYPOUIP-KRWDZBQOSA-N	392.247	4.789	0	1	GJAF	
Clc1cnc(Br)c(-c2nc3cc(Cl)c(Cl)cc3[nH]2)n1	587005651	OMKIGBFULTUKQZ-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
Nc1ccnc2[nH]c(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)nc12	587082333	LEZBYQIPQSTVPY-UHFFFAOYSA-N	387.830	4.781	0	1	GJAF	
O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1	587109664	RIHOWLQIGIAODV-UHFFFAOYSA-N	390.239	4.846	0	1	GJAF	
COc1ccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2n1	587110650	FKPWVBGHGZORJM-UHFFFAOYSA-N	389.299	4.789	0	1	GJAF	
Cc1cc(Br)c2[nH]c([C@]3(C)C=C(c4ccccc4F)NO3)nc2c1	587156389	MVABRKOPNDJJRY-SFHVURJKSA-N	388.240	4.564	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@]2(CCc3nc4cccc5c4c(c3C2)CC5)C1	587211575	GWHXJXYZPJPTOM-XMMPIXPASA-N	378.516	4.839	0	1	GJAF	
CC(C)n1ccc(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1	587337558	BGEJQYLIARBAOU-FYYLOGMGSA-N	394.446	4.669	0	1	GJAF	
Cc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(N)c1	587340740	WPVWTCVHPQZHOF-GGAORHGYSA-N	377.415	4.696	0	1	GJAF	
CCCCCC[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587355221	TYOGFZCRBCUFJI-DENIHFKCSA-N	386.419	4.684	0	1	GJAF	
CC[C@]1(c2ccc(Br)c(C)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587412175	HTFSCMPKQGHCLQ-FOIQADDNSA-N	387.273	4.819	0	1	GJAF	
CCCCOc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC	587439826	DQFPSYMDGWEKEJ-HXOBKFHXSA-N	382.456	4.546	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1c(F)c(F)c(F)c(F)c1F)CC2=O	587468520	XZCCFHONBZWWHU-IBGZPJMESA-N	386.316	4.921	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)C21CC(=O)c2ccc3c(c2O1)CCCC3	587518585	LOWBUDOXKUSCQP-LDSCYUJKSA-N	397.515	4.546	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1nc(C(F)(F)F)cs1	587552600	BBAPGPPGEYCZBT-BBRMVZONSA-N	393.342	4.570	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12Cc1cccc3cccc2c13	587605203	YDNVHEQZJDAPAG-RDGATRHJSA-N	380.399	4.959	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn3cc(Cl)ccc3n2)N1	587701034	ACDGRJLCQWPMCJ-XYZCENFISA-N	394.675	4.513	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3nc(Cl)ccc23)N1	587706618	RAXIEZSQMBIVHG-ZKANADHPSA-N	394.675	4.742	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)c(O)cc2F)N1	587712793	AHYOQYKGSYVWRF-QZTNRIJFSA-N	388.639	4.710	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3cncnc3)c2)N1	587776932	FEJLQYXUAZBEFL-FKIZINRSSA-N	398.279	4.669	0	1	GJAF	
CCc1ccc(OC)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587804469	BIGJEKSUGWCPMJ-NSPYISDASA-N	378.285	4.783	0	1	GJAF	
COc1ccc(CCCc2nc3ccc(Br)cc3[nH]2)c(OC)c1	587929256	UFJRJYOAANKENK-UHFFFAOYSA-N	375.266	4.518	0	1	GJAF	
COc1ccc(CCCc2nc3cc(Br)cc(C)c3[nH]2)c(OC)c1	587929598	YCBBGUXIKJPFLG-UHFFFAOYSA-N	389.293	4.826	0	1	GJAF	
Cc1c(F)ccc2c1[C@H](c1c(Cl)nc(Cl)n1-c1ccccc1)NCC2	962093058	OOFJSXRGIKJKJT-MRXNPFEDSA-N	376.262	4.862	0	1	GJAF	
CCOc1cc(OCC)cc([C@]2(C)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c1	962625637	JOWOVKOAHCYDKC-VOIUYBSRSA-N	399.531	4.641	0	1	GJAF	
CC1(C)OC(=O)C[C@@H]1CC[C@@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1	962711891	QCQUXDGXBGDCMP-WCJKSRRJSA-N	391.552	4.526	0	1	GJAF	
COc1ccc(C)cc1-c1cccc([C@@H]2NCCc3c2c(C(C)C)nn3C)c1	962914095	ROPXHFGLNDMZKI-DEOSSOPVSA-N	375.516	4.763	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@H]1c1cn(CCF)c2ccccc12	963288596	DZQOWEPSVHSSKR-FQEVSTJZSA-N	387.296	4.951	0	1	GJAF	
CCc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2)c2ccccc12	1857556612	RSTUZFBIEMDEFC-UHFFFAOYSA-N	382.467	4.631	0	1	GJAF	
OCCN(Cc1nc2cccc(OCC3CCCCC3)c2[nH]1)CC1CCCCC1	1857612314	NCCCFRPEFSLNJV-UHFFFAOYSA-N	399.579	4.897	0	1	GJAF	
COc1ccccc1CCC(=O)Oc1ccc(/C=C/C(=O)O)cc1CC=C(C)C	1857613122	XXWIECAEYLHMIQ-GXDHUFHOSA-N	394.467	4.840	0	1	GJAF	
NC(=O)/C=C/c1cccc(-c2nc3c[nH]c4nccc-4c3n2C2CCCCC2)c1	1857638207	BQGOBAIIYVOGDB-MDZDMXLPSA-N	385.471	4.535	0	1	GJAF	
O=C(c1ccc(F)cc1Cl)N1CCC[C@H](c2nc(-c3cccs3)no2)C1	201474517	LTZRTTZHFJDXMY-NSHDSACASA-N	391.855	4.610	0	3	GJAF	
CN(Cc1ccccc1)C(=O)Nc1c(-c2ccccc2)c2ccccc2c(=O)n1C	13742617	LJBCIXPCSZGZAS-UHFFFAOYSA-N	397.478	4.869	0	1	GJAF	
Cc1cc(C)cc(-c2c(OC[C@H]3CCCN(C)C3)c3ccc(F)cc3[nH]c2=O)c1	26578321	CTQFQYVPUVIHOA-KRWDZBQOSA-N	394.490	4.672	0	1	GJAF	
C[C@@]1(O)CC(=O)O[C@@H](CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)C1	27518082	VBAPMZIORRXFTR-VGSWGCGISA-N	395.480	4.557	0	1	GJAF	
O=C(CCCc1ccccc1)c1ccc(OC(F)F)c(O[C@H]2CCOC2)c1	40864278	CJLADLUWBYRIOO-KRWDZBQOSA-N	376.399	4.661	0	1	GJAF	
COc1cc(Cc2ccccc2)c(Br)c(Br)c1OC	53296718	NZVIBRXGTMEGON-UHFFFAOYSA-N	386.083	4.820	0	1	GJAF	
COc1ccccc1[C@@H]1CC(c2cc3ccccc3o2)=NN1C(=O)c1ccncc1	64553734	RBOADQHTLCDRJI-FQEVSTJZSA-N	397.434	4.828	0	1	GJAF	
CCCCNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccc(F)cc2)n1	82140430	HZRIJTFXULMACD-HOTGVXAUSA-N	384.499	4.613	0	1	GJAF	
O=C(O)c1cc(C(F)(F)F)ccc1N1CCC(Oc2ccc(F)cc2)CC1	103251170	JSMRXCGAVGVEDR-UHFFFAOYSA-N	383.341	4.591	0	1	GJAF	
CN(C)c1ccc([C@@H]2c3ccc(O)cc3Oc3nc4c(c(N)c32)CCCC4)cc1	103268652	UPTDWPPEPOMIMT-OAQYLSRUSA-N	387.483	4.600	0	1	GJAF	
O=C1NC[C@H](c2ccc(OC3CCCCC3)cc2)N1c1ccc2[nH]cnc2c1	116195825	IFFDLCBKIXXANL-OAQYLSRUSA-N	376.460	4.545	0	1	GJAF	
Cc1nc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)cs1	147310774	RSNJJEZRTWAPRV-UHFFFAOYSA-N	395.434	4.669	0	1	GJAF	
CCCCNc1c(-c2ccc(O)c(OC)c2)nc2ccc(Br)cn12	169326580	WQHLZDUXXRIXHB-UHFFFAOYSA-N	390.281	4.690	0	1	GJAF	
O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(Cl)cc1	219657135	JMDVDONAIBYSLS-UHFFFAOYSA-N	381.741	4.612	0	1	GJAF	in-vitro
CC1(C)COc2c(-c3nc4c(Br)cnc(Cl)c4[nH]3)cccc21	586912445	RYYFHQMGXLPTCO-UHFFFAOYSA-N	378.657	4.711	0	1	GJAF	
O=Cc1cc(Br)cc(-c2nc3ccc(F)c(Br)c3[nH]2)c1	586981800	FIVKGRUVAIHRQI-UHFFFAOYSA-N	398.029	4.707	0	1	GJAF	
Cc1ccc2nc(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2n1	587072458	XMSSOPGNCWSPRQ-INIZCTEOSA-N	386.883	4.728	0	1	GJAF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2cnccc2[nH]1	587086324	FUQLFGKGASFJMS-VOTSOKGWSA-N	384.270	4.988	0	1	GJAF	
CN1C(=O)/C(=C/c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c2ccccc21	587106937	PAXNLOPZMAHTIH-KGENOOAVSA-N	388.426	4.963	0	1	GJAF	
O=C(CCc1nc2cc(Br)cc(Cl)c2[nH]1)c1ccc(F)cc1	587163598	SOLYQUJKVPBVPI-UHFFFAOYSA-N	381.632	4.933	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cc(Br)c(F)cc2[nH]1	587233507	RDNVXDCQPJWBRY-CABZTGNLSA-N	398.276	4.625	0	1	GJAF	
Cc1cc2nc([C@H]3CCC[C@H]3NC(=O)OC(C)(C)C)[nH]c2cc1Br	587233544	QRLYPQALJLDCPR-WCQYABFASA-N	394.313	4.795	0	1	GJAF	
Cc1cccc(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1	587339515	QQFMMDCAZHYADP-FYYLOGMGSA-N	377.415	4.595	0	1	GJAF	
CC(C)C[C@]1([C@@H]2CCCNC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350599	XJUNXCUYXXJNDD-OUPRXKBMSA-N	397.490	4.675	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccn1-c1ccc(C)c(Cl)c1)[C@@H](C2)C3=O	587419116	JNCZILBXSGPFLM-AOMKIAJQSA-N	379.843	4.936	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cc(C(F)(F)F)nc4ccccc14)[C@@H](C2)C3=O	587424500	ZIVAMQCYQISCQU-VBKZILBWSA-N	385.341	4.751	0	1	GJAF	
CC[C@]1(c2ccc3cc(N(C)C)ccc3c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587430270	SXYOYBLEKKBABD-PXDATVDWSA-N	387.479	4.967	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](Cc1ccc3ccccc3c1)(C(=O)O)CC2=O	587479579	CIMUDIDYGPQEDB-DEOSSOPVSA-N	390.435	4.529	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OCC(F)F)c1	587557716	SNKRFPUDRHEYOF-UGKGYDQZSA-N	398.361	4.739	0	1	GJAF	
COc1cc2c(cc1[C@@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)CCC2	587602139	WRALKTYMCDRGDN-URXFXBBRSA-N	388.419	4.592	0	1	GJAF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(OC)cc3F)c(C(=O)C(=O)OC)c2c1	587642603	ONJOEJSEZGSFJM-GFCCVEGCSA-N	383.419	4.852	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)cnc2Cl)N1	587701429	BWISYYLXSGVXEJ-UOWDBTKRSA-N	390.083	4.914	0	1	GJAF	
CCOc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F	587725706	RRXDERHVCQCOIW-WLRWDXFRSA-N	396.275	4.924	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3c(F)cc(F)cc32)N1	587738071	JVNHTZZKVXLGGG-LZVRBXCZSA-N	382.223	4.590	0	1	GJAF	
COc1ccc(C)cc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587809561	UGCGZOWBYHRPLT-BUXKBTBVSA-N	378.285	4.703	0	1	GJAF	
COc1ccc2c(c1)C[C@H](c1nc3cc(Br)c(F)cc3[nH]1)CC2	587938001	PNMDFNRFIGAGGA-LLVKDONJSA-N	375.241	4.746	0	1	GJAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2cc(=N)[nH]cc2[nH]1	587948454	CWXKRNXLFRKVGO-QEEYODRMSA-N	392.503	4.655	0	1	GJAF	
C[C@H](CF)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C	653730443	FIYWXNXIHPKVDH-DGIIRHPGSA-N	397.490	4.822	0	1	GJAF	
CCOC(=O)c1[nH]c2ccc(C)cc2c1[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21	963096003	FELGZAOGHMCTBL-SBUREZEXSA-N	392.474	4.902	0	1	GJAF	
CNc1nc(CCc2cccc(C(F)(F)F)c2)nc2sc(C(=O)O)c(C)c12	1772647308	XIDWDVSULXYEOA-UHFFFAOYSA-N	395.406	4.544	0	1	GJAF	
Cc1ccccc1NC(=O)[C@H](NCCc1cc(Cl)ccc1O)c1ccccc1	1857760267	PYBMPSOKEZEZKW-JOCHJYFZSA-N	394.902	4.866	0	1	GJAF	
COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(Cc4ccco4)C3)cc2)c1	12589305	UYLNIKLFRKSBRV-FQEVSTJZSA-N	390.483	4.806	0	3	GJAF	
O=C1[C@H](Cc2ccccc2)NCC=CC[C@H](c2ccco2)N1Cc1ccccc1	263591684	FEOKNKSGMNNDFL-XZOQPEGZSA-N	386.495	4.510	0	3	GJAF	
Cc1cccc2c1Oc1cc(Cl)ccc1[C@H]2NC(=O)CCN1CCCCC1	1635140	WERRZETVKYYIIY-OAQYLSRUSA-N	384.907	4.836	0	1	GJAF	
Nc1nc(F)c(F)c(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)c1F	13445000	UXQCYJLHSATORC-UHFFFAOYSA-N	386.308	4.604	0	1	GJAF	
O=S(=O)(c1ccccc1)[C@H]1C[C@H]2O[C@@H]1C(c1ccccc1)=C2c1ccccc1	13675750	KAXFQSVSPWDWLG-DPLHUUCSSA-N	388.488	4.611	0	1	GJAF	
CC1=NC(C)=C(C(=O)OCC(C)C)[C@H](c2cccnc2)/C1=C(\O)OCC(C)C	24334641	LQRWVOANSAPEBH-QOJBNDRUSA-N	386.492	4.555	0	1	GJAF	
Clc1ccc([C@@]2(Cn3ccnc3)OC[C@@H](c3ccccc3)O2)c(Cl)c1	28769183	VPAQNBCTASXJSU-OALUTQOASA-N	375.255	4.831	0	1	GJAF	
O[C@H](COc1cccc2ccccc12)CN1CCC(Sc2ccccc2)CC1	29203214	ZAMXAPPCCIXSPZ-FQEVSTJZSA-N	393.552	4.836	0	1	GJAF	
COc1cccc(NC(=O)NCCCN2CCC[C@H](CCc3ccccc3)C2)c1	29390192	LLXUCLCWOOURAA-OAQYLSRUSA-N	395.547	4.552	0	1	GJAF	
CCC[C@H]1CC(=O)C[C@]23CCN(CC4CCC4)[C@H](Cc4ccc(OC)cc42)[C@H]13	40662588	ACFWIFQYLDETOO-ZZQRAECTSA-N	381.560	4.759	0	1	GJAF	
CN1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)CC1	40950001	PJUPXGFCULWXLZ-UHFFFAOYSA-N	384.886	4.518	0	1	GJAF	
C[C@H](COC(=O)Nc1ccc(O)cc1)c1cccc(C(=O)c2ccccc2)c1	42965789	YNTQADISIJSUNZ-MRXNPFEDSA-N	375.424	4.975	0	1	GJAF	
CCN(C(C)=O)c1ccc(Cl)c2nc(NC(=O)c3ccc(F)cc3)sc12	53244079	KGBLJFJGFJLOTH-UHFFFAOYSA-N	391.855	4.714	0	1	GJAF	
O=C(COc1ccc(F)cc1Cl)Nc1nnc(-c2ccc3ccccc3c2)o1	66138781	XVNONVIUPIIENJ-UHFFFAOYSA-N	397.793	4.700	0	1	GJAF	
CCOC(=O)c1nnc(Nc2cccnc2Oc2ccccc2C(C)(C)C)s1	96271708	ARMRIVZFCKVRER-UHFFFAOYSA-N	398.488	4.943	0	1	GJAF	
CCCC(=O)Nc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1	142565049	IWHQBFBZQFDHKP-UHFFFAOYSA-N	396.454	4.792	0	1	GJAF	
COc1ccccc1[S@](=O)c1c(O)c(-c2cccnc2)cc2ccccc12	299830613	IQZIVGDAZLAQRM-MHZLTWQESA-N	375.449	4.783	0	1	GJAF	
CC[C@@H]1OCCC[C@H]1c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	586912992	PQMFCTNYIHQYDZ-KOLCDFICSA-N	393.203	4.897	0	1	GJAF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2c(N)ccnc2[nH]1	587088191	URRSVNPDXNKNGM-VOTSOKGWSA-N	399.285	4.571	0	1	GJAF	
Cc1ccc2c(ccc3nc(-c4cc5n(n4)[C@H](C(F)(F)F)C[C@H](C)N5)[nH]c32)n1	587124562	MRWAAHKEMQGUDP-BONVTDFDSA-N	386.381	4.591	0	1	GJAF	
COc1c(F)ccc(-c2nc3cc(OC(C)C)c(Br)cc3[nH]2)c1N	587134190	KDYKKLSWJRCENP-UHFFFAOYSA-N	394.244	4.510	0	1	GJAF	
C[C@]1([C@@H]2CC2(Cl)Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587324966	BGNWIUUGMNGDJC-LZLYRXPVSA-N	381.230	4.843	0	1	GJAF	
C[C@H](O)[C@@]1(C2(C)CCCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587356342	OZSFVKIZKFKNQM-OQHVVPOVSA-N	398.474	4.980	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@@]1(CCC(=O)O)c1ccccc1)O2	587409871	XAJXMNUIVXFXTO-RPWUZVMVSA-N	393.483	4.658	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cc(Cl)cc(Cl)c1OC)[C@@H](C2)C3=O	587421504	MRJOINIZUDSPTL-BUXKBTBVSA-N	379.239	4.673	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](CCCC(=O)Cc1ccc(F)cc1)CC2=O	587467181	OUAVWFDKHKSOGH-GOSISDBHSA-N	384.447	4.800	0	1	GJAF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1cc(Cl)cc(Cl)c12	587496272	AXOQVSOJXXAZSB-FQEVSTJZSA-N	388.250	4.685	0	1	GJAF	
O=C1C[C@H](c2ccc(OCCN3CCCC3)cc2)Oc2c1ccc1c2CCCC1	587512328	CKEMYICIBQIKPS-XMMPIXPASA-N	391.511	4.747	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC=C2Br)N1	587685553	UHDUQCFQQWBYCP-VFZGTOFNSA-N	389.106	4.780	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@@H](C)N=O)N1	587741456	NJCZTIFUSQQMEP-FMTVUPSXSA-N	377.257	4.521	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnn2C2CCCC2)N1	587758721	JBYNEOMZAIKJGY-ZMZPIMSZSA-N	378.289	4.523	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1cc(C)c2ccccc2n1	587868707	PGMOYNZADIGTKG-UHFFFAOYSA-N	384.361	4.818	0	1	GJAF	
CC(C)Cn1c(-c2c(F)cccc2F)c(Cl)nc(-c2cccnc2)c1=O	653796408	LUTJWZQFRILQQQ-UHFFFAOYSA-N	375.806	4.560	0	1	GJAF	
COCCCN1CCc2ccc(OC)cc2[C@]1(C)c1oc2cc(O)ccc2c1C	961314821	AVJWKOSLLNDIKX-XMMPIXPASA-N	395.499	4.614	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@]1(CCCc2c1[nH]c1ccc(F)cc21)NCC3	963034157	LQCKIXDXHOXDKO-XMMPIXPASA-N	387.458	4.589	0	1	GJAF	
Cc1ccnc2c1CCN[C@@]2(c1ccccc1)c1cc(F)cc(C(F)(F)F)c1	963082145	AKCRYEBZOVDCFR-NRFANRHFSA-N	386.392	4.986	0	1	GJAF	
O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1Cc2c(-c3cccc(F)c3)ccnc2O1	61907917	ZGFYKCRNIHSVAE-SFHVURJKSA-N	386.785	4.622	0	3	GJAF	
C[C@H]1[C@@H](OC(=O)Nc2cccc(Cl)c2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13	205708512	DMSWYZFBNCFNRO-BBTHKVSRSA-N	390.911	4.848	0	3	GJAF	
COc1cccc(CNC(=O)c2c(C(C)(C)C)noc2-c2ccccc2)c1OC	775625	BMVFDZQCDIDOHE-UHFFFAOYSA-N	394.471	4.586	0	1	GJAF	
c1cnc(CCc2ccncc2)c(-c2nnc(Nc3cnc4ccccc4c3)o2)c1	14946581	YDONUDAXZBQSMV-UHFFFAOYSA-N	394.438	4.604	0	1	GJAF	
C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4cnccn4)cn3)[C@H]12	28823119	CKCXDAHWODZSLT-FCFPXSHRSA-N	389.499	4.556	0	1	GJAF	
CCCC(C(=O)O[C@@H]1CC[C@@H]2CC[C@H]1N2C)(c1ccccc1)c1ccccc1	29472530	UDETVFPQVHXGDX-YTFSRNRJSA-N	377.528	4.941	0	1	GJAF	
COc1ccc(C(=O)N[C@@H]2CCCc3c2[nH]c2ccc(Br)cc32)cc1	34517362	OWFQYITVIASELA-GOSISDBHSA-N	399.288	4.746	0	1	GJAF	
O=C(Nc1ccc2ccccc2c1)[C@H](c1cccc2ccccc12)P(=O)(O)O	40753900	AIJAWYPJPRORGK-NRFANRHFSA-N	391.363	4.851	0	1	GJAF	
Cc1cc(NCCc2ccccc2)nc(NC(=N)Nc2cccc(Cl)c2)n1	45228182	WDYOEHCBAQOKQV-UHFFFAOYSA-N	380.883	4.552	0	1	GJAF	
O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)c1ccc2ccccc2c1	49073120	MJLLYEPVWGYVBE-GOSISDBHSA-N	388.250	4.572	0	1	GJAF	
c1ccc2c(-c3nc(CN4CCN(C5CCCCC5)CC4)co3)cccc2c1	72102870	QBLCIWLPCKRQJH-UHFFFAOYSA-N	375.516	4.945	0	1	GJAF	
CCN(Cc1ccccc1)C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O	84652420	NMZXGQGWBALBCM-UHFFFAOYSA-N	399.494	4.830	0	1	GJAF	
C[C@H]1CCCC[C@@H]1Oc1cc(Cc2ccccc2)[nH]c(=O)c1Br	95587240	PRACLXQGVHQKOY-BBRMVZONSA-N	376.294	4.686	0	1	GJAF	
COCC1CCN(c2cccnc2Oc2ccc(Nc3ccccn3)cc2)CC1	138985215	WFOYDCDUWQKBAV-UHFFFAOYSA-N	390.487	4.875	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(-c3csc(=Nc4cccc5ncccc45)[nH]3)nc12	587017948	QEPPBGDEYOYFCH-UHFFFAOYSA-N	392.875	4.757	0	1	GJAF	
CCCCOc1cc2nc(-c3cnc(Cl)nc3)[nH]c2cc1Br	587085774	GTYZIMNCTGBYFG-UHFFFAOYSA-N	381.661	4.615	0	1	GJAF	
FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2cc(Cl)c(Cl)nc2[nH]1	587120190	BWHDYCOOVYSFOR-UHFFFAOYSA-N	390.074	4.692	0	1	GJAF	
Nc1ccc(F)c(Cc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1	587141627	XRFFBAORJTWDQB-UHFFFAOYSA-N	388.162	4.656	0	1	GJAF	
Fc1ccc(O[C@@H](c2ccccc2)c2nc3cc4c(cc3[nH]2)OCCO4)cc1F	587150718	NRZBSKADACBMQF-NRFANRHFSA-N	394.377	4.781	0	1	GJAF	
Oc1nc2cc3nc(/C(=C\c4ccc(F)cc4)c4cccs4)[nH]c3cc2[nH]1	587163880	MMWIUHHSROMHSS-JYRVWZFOSA-N	376.416	4.934	0	1	GJAF	
COC(=O)c1cc2nc(-c3sccc3-c3ccc(F)cc3)[nH]c2cc1OC	587165384	UBBMNPJMMCVDIC-UHFFFAOYSA-N	382.416	4.893	0	1	GJAF	
CC(C)(C)c1ccc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c2n1	587172776	LXUSHZUEZWFVMA-UHFFFAOYSA-N	394.425	4.850	0	1	GJAF	
Cc1ccc(C)c2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)nc12	587238624	FKBQDSOHRRZUCX-FMKFIRIRSA-N	399.535	4.735	0	1	GJAF	
C[C@@]1(Cc2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587348036	CLRYPEARLZENIA-GMAHTHKFSA-N	378.399	4.597	0	1	GJAF	
O=C1CC2(CCC3(CC2)C(=O)Nc2ccccc23)Oc2c1ccc1c2CCCC1	587526195	QDIOSABVCJHDOX-UHFFFAOYSA-N	387.479	4.734	0	1	GJAF	
CCCC[C@@]1(CCCCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587604647	UYSSDPKRDLPNAD-REWPJTCUSA-N	398.455	4.928	0	1	GJAF	
O=C(c1sc2cc(F)ccc2c1Cl)n1ncc2ccc(Cl)cc2c1=O	587651598	BKYPPKOWCLOMBQ-UHFFFAOYSA-N	393.226	4.746	0	1	GJAF	
O=C(c1ccc(F)cc1Cl)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O	587658173	JCABXQWSOLNMEJ-UHFFFAOYSA-N	396.780	4.684	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnc(Cl)c2Cl)N1	587704180	IJCPHMPJYSPACT-NXSYQRQQSA-N	390.083	4.914	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)nc3ccccn23)N1	587706943	STXWSYSSMSYVNO-VFZGTOFNSA-N	394.675	4.513	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3ccc(F)cc3C2)N1	587734886	SFMAMZSPICPPME-NSPYISDASA-N	378.260	4.646	0	1	GJAF	
CCOc1ccc(F)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587735231	XLEBCTTXVQZUQZ-MGNBDDOMSA-N	382.248	4.750	0	1	GJAF	
C[C@H](OC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)c1ccccc1	587812751	SBQLQKCGUKIDTE-IGCXYCKISA-N	378.285	4.941	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)c1cccc3cccc2c13	587825483	DTAGQHOEDYJJMS-WSVYEEACSA-N	396.259	4.716	0	1	GJAF	
CCc1nc(C)c(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)s1	587863593	CWCFOUZCWVNXNB-UHFFFAOYSA-N	395.406	4.593	0	1	GJAF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H]([C@H]2CCC[C@@H](C(F)(F)F)C2)N1	962969315	QFFLCSDQPILBMN-KVXYTEOZSA-N	397.771	4.627	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@@]2(CCC(=O)O)c1ccccc1C(F)(F)F	963016787	CGAUXGNZYIMDML-SFHVURJKSA-N	383.435	4.638	0	1	GJAF	
CC1(C)CN2c3cc(Br)cc(c31)[C@@]21CCc2cccc(C(=O)O)c2C1	963089428	XRPCZRPACRQIEC-NRFANRHFSA-N	398.300	4.643	0	1	GJAF	
Cc1cc2c(cc1O)[C@]1(CCC[C@@H](c3ccc(Cl)cc3)C1)N[C@H](C(=O)O)C2	963528478	SSUVLLYUCNRALO-QOEFQVSFSA-N	385.891	4.506	0	1	GJAF	
O=C(Nc1cccc(-c2cnc(-c3c[nH]c4ccccc34)[nH]2)c1)c1cccnc1	1772609093	ZMWHRFKZIOKHMY-UHFFFAOYSA-N	379.423	4.872	0	1	GJAF	
COc1ccc(S(=O)(=O)n2ccc3cccc(-c4ccccc4F)c32)cc1	1857763035	WXCCEEUACARHSA-UHFFFAOYSA-N	381.428	4.693	0	1	GJAF	
CC(C)CNC(=O)c1c(C(C)(C)C)noc1-c1cc(Br)ccc1F	776265	YNLNZHYGMFRDLC-UHFFFAOYSA-N	397.288	4.927	0	1	GJAF	
Cc1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(Br)cc23)cc1F	2498624	UHPORMLHYQYDQW-CRAIPNDOSA-N	391.240	4.666	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](CC(=O)Nc1ccc(Br)cc1)CC2	28826637	PUVXVAZJJKZTFM-ZDUSSCGKSA-N	390.277	4.525	0	1	GJAF	
O=C(O)c1cccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c1	29132685	RHIYTZJWYZYGSK-QFIPXVFZSA-N	395.886	4.571	0	1	GJAF	
Cc1c(Cc2c(F)cccc2F)nc(Sc2ccc(Cl)cc2)[nH]c1=O	34820514	RFNWXQWXVZTCAP-UHFFFAOYSA-N	378.831	4.752	0	1	GJAF	
CC1=NC(C)=C(C#N)[C@@H](c2cc(Br)ccc2OC(F)F)[C@H]1C#N	36278651	GSZGPEGDPSVDHI-WFASDCNBSA-N	380.192	4.546	0	1	GJAF	
CCCCCOC(=O)[C@H]1CCC[C@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C1	59894594	KLYWLMAPFXVQEZ-DJUYYZKXSA-N	390.568	4.547	0	1	GJAF	
O=C(O)CC1=C/C(=C\c2ccc([S@@](=O)C(F)(F)F)cc2)c2ccc(F)cc21	84726124	UAAIYTOBHJSPBE-VYTBZZOSSA-N	396.361	4.865	0	1	GJAF	
O=C1Nc2ccc(Cl)cc2/C1=C\c1c(-c2ccccn2)nc2sccn12	84730106	LOIPEDUQTFUWOW-JLHYYAGUSA-N	378.844	4.604	0	1	GJAF	
COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NC(C)(C)C)cc1	95586358	VBLBQHGFEISSNF-CDITWBNYSA-N	395.499	4.811	0	1	GJAF	
C[C@@H](O)c1c(N(CCCF)S(=O)(=O)c2ccccc2)sc2ccccc12	115231516	JOAIUUMATSIPBK-CQSZACIVSA-N	393.505	4.510	0	1	GJAF	
NC1=N[C@@H](CCc2ccc(N[C@H](c3ccc(Cl)cc3)C(F)(F)F)cc2)CO1	169701199	HGXSBVVWAZGLTE-DLBZAZTESA-N	397.828	4.702	0	1	GJAF	
Cc1ccccc1C(=O)NC[C@H](c1ccc(Cl)cc1)N1CCC(F)(F)CC1	207718826	NRIXZWJOOITZCK-LJQANCHMSA-N	392.877	4.851	0	1	GJAF	
COc1c2cc(C(=O)c3cccnc3)sc2c(OC)c2c(OC)cccc12	299832526	IRRMRBCFLHMDOK-UHFFFAOYSA-N	379.437	4.706	0	1	GJAF	
O=C1c2ccoc2CC[C@H]1Cc1nc2cc(Cl)cc(Br)c2[nH]1	586906334	BNUOMPJBSUYUJL-QMMMGPOBSA-N	379.641	4.560	0	1	GJAF	
CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1	586938211	VJSWHBQWAMGJSR-SNVBAGLBSA-N	398.315	4.614	0	1	GJAF	
Clc1cc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2nc1Cl	587002425	FHYFRXVIHQSTHN-UHFFFAOYSA-N	383.036	4.571	0	1	GJAF	
O=C(Nc1ccccc1)Nc1nc(Cc2nc3ccc(Cl)cc3[nH]2)cs1	587018807	ASFQFEMITIKZIU-UHFFFAOYSA-N	383.864	4.908	0	1	GJAF	
C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(Cl)c(F)c(F)c4[nH]3)cc2N1	587126931	OWZAGSOAAHZTEI-SSDLBLMSSA-N	391.731	4.666	0	1	GJAF	
Fc1c(F)c(F)c(/C=C/c2nc3ccnc(Br)c3[nH]2)c(F)c1F	587132814	VKVROIMDEXASNV-OWOJBTEDSA-N	390.109	4.586	0	1	GJAF	
OCCc1ccc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1	587152178	XEOGZHVMLLXGDU-OAQYLSRUSA-N	380.394	4.544	0	1	GJAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3ccc(I)cc3[nH]2)c1	587161427	NTXVODMCOHKJRC-OLZOCXBDSA-N	378.188	4.578	0	1	GJAF	
CC[C@H](C)n1ncc(I)c1-c1nc2c(C)cc(C)cc2[nH]1	587179967	BGROWKQNQLZQJA-NSHDSACASA-N	394.260	4.619	0	1	GJAF	
O=c1oc2c3c4c(cc2cc1-c1cc2c5c(cccc5n1)CC2)CCCN4CCC3	587212151	ORIXGYRVILNXEL-UHFFFAOYSA-N	394.474	4.806	0	1	GJAF	
Cc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1	587335748	IDOLXAOIEZYYPC-GGAORHGYSA-N	377.415	4.817	0	1	GJAF	
C[C@]1(C(=O)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587357890	WKBZLXXBPADKGK-REWPJTCUSA-N	376.383	4.532	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(COc3ccc(F)cc3F)o1)O2	587385947	RGBZORAGNOSMFG-HXUWFJFHSA-N	385.366	4.734	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(-c3ccc4ccccc4c3)nc1)O2	587394711	ZHVBZWASANLCSG-QFIPXVFZSA-N	381.435	4.894	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(Cl)c(Br)c1)[C@@H](C2)C3=O	587414167	UBJVXRDFCNNGLY-GTNSWQLSSA-N	379.637	4.600	0	1	GJAF	
CCCOc1c(OC)cc(Cl)cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587417274	BFMPNAUKURPGLI-JLTOFOAXSA-N	388.847	4.635	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OCc4ccc(F)cc4)cc1)[C@@H](C2)C3=O	587426657	FKRFSPXRHYLFKX-GBXCKJPGSA-N	390.410	4.902	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc(Cl)cc(OC)c1OC)CC2=O	587463191	WIPUYWAJYOVLSI-NRFANRHFSA-N	390.863	4.896	0	1	GJAF	
CCN(CC)CCOc1ccccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587502986	GWHHHCDEGKFJKK-DEOSSOPVSA-N	393.527	4.993	0	1	GJAF	
CC(=O)Nc1ccc2c(c1)CCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587512705	OIIADWKUBZWJBU-XMMPIXPASA-N	375.468	4.721	0	1	GJAF	
C[C@]1(c2cccc(OC(F)F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587557066	PYBVIBACOZLQEG-XMSQKQJNSA-N	398.361	4.871	0	1	GJAF	
C[C@]1(CCc2cccc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587572375	SJWWWYLSSMOQGZ-NFBKMPQASA-N	378.399	4.884	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2cc[nH]n2)s1	587613445	OWALWDRCGZIIQC-RXVVDRJESA-N	390.420	4.547	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(-c3ccccc3)nc2)N1	587774376	MYFRMYKSBJKHKJ-BLVKFPJESA-N	398.279	4.669	0	1	GJAF	
Cc1ccc2c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(O)[nH]c2c1	587805192	SHBDMUDIPZUETP-YPMLDQLKSA-N	389.268	4.707	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C3CCCC(=O)[C@@]3(C)CC2)N1	587816738	CJDHAUMJRXKPSD-CFGAKRJMSA-N	392.312	4.797	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cc1ccc(F)cc1	587861553	UPSLYKNMFNLVSO-UHFFFAOYSA-N	378.325	4.600	0	1	GJAF	
COC(=O)c1ccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c2c1OC	587950049	OUTRLVGVLVEYOT-UHFFFAOYSA-N	388.423	4.741	0	1	GJAF	
COc1ccc(-c2nn(C3CCCCCC3)c(=O)c3ccccc23)cc1OC	653689453	WYJKZBZFPAASPV-UHFFFAOYSA-N	378.472	4.976	0	1	GJAF	
Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(C)cccc3C2=O)c(Cl)c1	653733805	YVULZYAWVWJKCG-UHFFFAOYSA-N	380.831	4.963	0	1	GJAF	
COc1c(F)cccc1[C@@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1	962703572	NEUHNOGRBACDKL-SPLOXXLWSA-N	375.484	4.601	0	1	GJAF	
FC(F)(F)c1ccc2c(c1)C1(CCOCC1)CN[C@@H]2c1scnc1Cl	962955261	KTUSJQJRHOYJCC-ZDUSSCGKSA-N	388.842	4.556	0	1	GJAF	
COc1ccc(-c2cc(-c3ccc(Br)cc3)cc(C(=O)O)n2)cc1	1857771303	GDBQGUJOOUIMTF-UHFFFAOYSA-N	384.229	4.885	0	1	GJAF	
CC(=O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C	2356414164	HCAQWVKVUOLAIG-FILDSDEFSA-N	376.581	4.592	0	1	GJAF	
Cc1ccc(Cn2cnc3c(N(C)c4ccccc4)nc(C(F)(F)F)nc32)cc1	28765936	FEFNKXXEHDHWEO-UHFFFAOYSA-N	397.404	4.970	0	1	GJAF	
COC(=O)c1c(-c2ccccc2)c2cc(C)ccc2c(=O)n1Cc1ccccc1	29064137	ZYGDXLQKBOUTEK-UHFFFAOYSA-N	383.447	4.812	0	1	GJAF	
O=C(O)c1ccc2nc(-c3ccc([S@](=O)c4ccc(Cl)cc4)cc3)[nH]c2c1	38466429	QVTSHHGQQUXMMU-HHHXNRCGSA-N	396.855	4.748	0	1	GJAF	
CC1(C)C[C@]2(CN(Cc3ccc(C(F)(F)F)cc3)CCO2)c2ccccc2O1	40393888	KXSJCLVCDADBPR-NRFANRHFSA-N	391.433	4.994	0	1	GJAF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)[nH]1	40411804	PPSHLZKKNUFIFL-UHFFFAOYSA-N	384.480	4.591	0	1	GJAF	
COc1cccc(NC(=O)Nc2cc(C)cn(Cc3ccccc3Cl)c2=O)c1	64528289	PHCHVFDVXVWQNX-UHFFFAOYSA-N	397.862	4.511	0	1	GJAF	
CN(Cc1cccs1)c1ncnc2ccc(-c3ccc4cnn(C)c4c3)cc12	64622021	KFETUSFAEDQPJX-UHFFFAOYSA-N	385.496	4.881	0	1	GJAF	
CCCCCCCC[C@@H](C)C(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@@]2(C)OC1=O	85948006	HEDXHFZUZSYLJP-OYLFLEFRSA-N	398.499	4.881	0	1	GJAF	biogenic
CC1=NC(C)=C(C(=O)OCC(C)C)[C@H](c2ccccn2)/C1=C(\O)OCC(C)C	100030612	LDXSYLOYSFGWBY-QOJBNDRUSA-N	386.492	4.555	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCC(=O)N1Cc1cccc(-c2nccs2)c1	167114158	WGNLFQZODGJQMF-KRWDZBQOSA-N	394.496	4.691	0	1	GJAF	
Cn1c2ccccc2c2cc(CCCOc3ncccc3-c3cncnc3)cnc21	169337415	DEXPALNJYHZNOE-UHFFFAOYSA-N	395.466	4.590	0	1	GJAF	
CCCCN1C[C@@H]2CC[C@@H](OCc3ccccc3)[C@@H]1CN2Cc1ccccc1	169366929	BAWRLAUIQOALAY-CCDWMCETSA-N	378.560	4.721	0	1	GJAF	
COc1cc(-c2cn(C)c3ccccc23)cc2c1OCCN(Cc1cccnc1)C2	473129556	HOIDNPRBXLWHHP-UHFFFAOYSA-N	399.494	4.644	0	1	GJAF	
CC(=O)c1ccc2nc(-c3csc(=Nc4cccc5ncccc45)[nH]3)[nH]c2c1	587018381	XPUMRLUKOFGIQF-UHFFFAOYSA-N	385.452	4.603	0	1	GJAF	
COc1cc(/C=C/c2nc3cccc(C(N)=O)c3[nH]2)cc(Cl)c1OCC(C)C	587046740	LBANYQJVIUPCNI-BQYQJAHWSA-N	399.878	4.529	0	1	GJAF	
CC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)c(Br)cc3[nH]2)c1	587051364	WJZJSMRUCBBWRZ-UHFFFAOYSA-N	378.657	4.913	0	1	GJAF	
FC(F)(F)c1nc(Cl)nc2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c12	587067945	BSAOXKDGQUWSTJ-UHFFFAOYSA-N	399.163	4.736	0	1	GJAF	
Cc1nc2[nH]c(C3(Cc4ccc(Cl)cc4)CC3)nc2cc1Br	587074264	VPJUTFPANFGZIW-UHFFFAOYSA-N	376.685	4.957	0	1	GJAF	
COc1ccc(C(=O)c2ccccc2-c2nc3cc(Cl)cnc3[nH]2)cc1F	587145431	YMAWNGHBNYBAHQ-UHFFFAOYSA-N	381.794	4.657	0	1	GJAF	
COC(=O)c1ccc(Oc2ccc3nc(COc4ccc(F)cc4)[nH]c3c2)cc1	587169070	RWUCLKMAXWHVHR-UHFFFAOYSA-N	392.386	4.860	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1	587233074	HBLIVZGNFHRSMA-NXEZZACHSA-N	385.295	4.816	0	1	GJAF	
C[C@]1(c2ncccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332700	RSRLOUVTIAWAFG-RXVVDRJESA-N	383.806	4.854	0	1	GJAF	
COc1cccc(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587352452	OJZPDVXFECPVAM-LADGPHEKSA-N	392.426	4.900	0	1	GJAF	
Cc1nc2c(s1)[C@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587370393	AUVHXNWRBFRCML-SIKLNZKXSA-N	395.455	4.887	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(-n3cnc4ccccc43)cc1)O2	587392534	ZIOLMOWWXXSGCE-DEOSSOPVSA-N	383.451	4.797	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)O[C@@H](C)c1ccccc1)CC2=O	587484486	SAVGMRSNXMRRAB-NPMXOYFQSA-N	382.456	4.763	0	1	GJAF	
O=Cc1ccnc(-c2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccn2)c1	587513349	CLOARALRJAQZLZ-QHCPKHFHSA-N	384.435	4.541	0	1	GJAF	
CCOC(=O)[C@H](C)[C@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3	587533188	UXKZOZUIBQOQSZ-FPTDNZKUSA-N	384.497	4.687	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCSc1c(F)cccc12	587573548	ZNSRNVNCZIWQBL-AVRDEDQJSA-N	394.423	4.884	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnn(C2CCCCC2)c1	587582364	OUHBSFCAFIFABF-NFBKMPQASA-N	390.439	4.797	0	1	GJAF	
C[C@@]1(c2ccc3c(c2)CCCN3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592366	GSRBIIQZIITTOM-QPPBQGQZSA-N	387.435	4.627	0	1	GJAF	
CCOc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1F	587720604	SYJOKGQGAMQDSF-XTZNXHDOSA-N	382.248	4.750	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(F)cc2N(C)C)N1	587726479	IYSJZSAXQXTCKR-NSPYISDASA-N	395.291	4.591	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc([C@@H](C)N(C)C)cc2)N1	587743400	WNMFUYSSRRYVNZ-IZDJOXEWSA-N	391.328	4.834	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4ccc(Br)nc4[nH]3)c2)cc1O	587786135	IJVWXZLULLAWDC-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
COc1ccc2c(c1)C[C@]1(CC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587808421	NUGBIPABDDKXOW-YUNKPMOVSA-N	390.296	4.515	0	1	GJAF	
COc1ccc([C@H](C)[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587811089	VBYXQSSRKRVDRH-ZKTNFTSUSA-N	378.285	4.976	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=S)Nc1cccnc1	587866402	BVJBHLRVDAQLNT-UHFFFAOYSA-N	392.406	4.608	0	1	GJAF	
COCCCN1CCc2ccc(OC)cc2[C@H]1c1ccc2sc(C)nc2c1	961325050	OWUXXVXSBUSRSX-JOCHJYFZSA-N	382.529	4.597	0	1	GJAF	
CCOc1ccccc1[C@]1(CCCCC(=O)O)NCCc2cc(Cl)ccc21	963391494	VDFKOOZQPLKPCH-JOCHJYFZSA-N	387.907	4.773	0	1	GJAF	
CCc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(C(=O)O)cc3)n(C)c2c1	1857571601	YFVQYYRFAOSXEV-GFCCVEGCSA-N	384.863	4.583	0	1	GJAF	
Cc1ccc(-c2ccccc2)cc1Nc1nccc(-c2ccc(C(N)=O)cc2)n1	1857638609	UTVHBHGNARQRMH-UHFFFAOYSA-N	380.451	4.962	0	1	GJAF	
ClC(Cl)(Cl)c1ccc(-c2nc3ccccc3n2Cc2nnco2)o1	1857746393	RLQZIZSSFLWVCT-UHFFFAOYSA-N	383.622	4.554	0	1	GJAF	
O=C(Nc1ccccc1Br)c1cccc2c1-c1ccccc1C2=O	988433	MBMHHZRKOXPBND-UHFFFAOYSA-N	378.225	4.913	0	1	GJAF	
O=[S@](Cc1cc(Oc2ccc(Cl)cc2)ccn1)c1nc2cscc2[nH]1	3796091	RHSXDMBFHQUZIS-VWLOTQADSA-N	389.889	4.773	0	1	GJAF	
C[C@]12CC[C@@H]3c4cccc(I)c4CC[C@H]3[C@@H]1CC[C@@H]2O	13606478	BSXOKQMCDBNCBK-YVEZLPLXSA-N	382.285	4.508	0	1	GJAF	
c1ccc(-c2nnn[nH]2)c(-c2ccc(COc3ccnc4ccccc34)cc2)c1	13728635	GPILKRSHVXTOEV-UHFFFAOYSA-N	379.423	4.661	0	1	GJAF	
Nc1noc2cccc(-c3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)c12	14975407	ZTLCFWVRTDYRQG-UHFFFAOYSA-N	380.354	4.999	0	1	GJAF	
COc1ccc(Nc2sc(C(=O)c3ccc(OC)cc3)c(C)c2C(=O)O)cc1	28713189	MTMLWTYDAOXDHF-UHFFFAOYSA-N	397.452	4.747	0	1	GJAF	
CCCCCc1nccn1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1	28762062	AHLTZWZXMWHACI-UHFFFAOYSA-N	391.471	4.615	0	1	GJAF	
C[C@H]1[C@H]2Cc3ccc(O)c(Br)c3[C@]1(C)CCN2Cc1ccccc1	36126850	WHEMVNOXXPKYIS-AVBTWRTFSA-N	386.333	4.879	0	1	GJAF	
O=C(O)CC[C@]1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1	49089849	WODRVGVVTPASNM-OAQYLSRUSA-N	386.879	4.771	0	1	GJAF	
CC(C)(C)c1ccccc1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1	64559121	ZWFKXKNYCHBVNE-GOSISDBHSA-N	386.435	4.587	0	1	GJAF	
CCOC(=O)[C@H]1CCCCN1Cc1coc(-c2ccc(Cl)cc2Cl)n1	72184946	NSDFPPWSYURUKM-MRXNPFEDSA-N	383.275	4.566	0	1	GJAF	
COc1ccc(Cl)cc1NC(=O)NCCCCN(C)Cc1ccc(F)cc1	73261821	CANCPAWZPRNGTH-UHFFFAOYSA-N	393.890	4.521	0	1	GJAF	
Cc1n[nH]c2ccc(-c3cncc(OC[C@H](N)Cc4cccc(Cl)c4)c3)cc12	73292693	NJPWCTYVEJIQBM-LJQANCHMSA-N	392.890	4.536	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(-c2cc(F)cc(F)c2)cc1	101124039	PTFCHFCOVWPZNY-RHGJFVJTSA-N	395.449	4.671	0	1	GJAF	
O=C(Nc1cc[nH]c(=O)c1)c1c(Oc2ccc(F)cc2)cccc1C(F)(F)F	143199260	FJCCQQXMASEMDV-UHFFFAOYSA-N	392.308	4.577	0	1	GJAF	
COC(=O)c1cccc(-c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)c1	144727062	GBASGCAUKWJZND-OAQYLSRUSA-N	384.353	4.919	0	1	GJAF	
COc1ccc([C@@H]2OC(c3sc4ccccc4c3Cl)=NN2C(C)=O)cc1	222262954	NUUSFICWHIVAQS-IBGZPJMESA-N	386.860	4.802	0	1	GJAF	
Cc1onc(-c2nc3nccc(Cl)c3[nH]2)c1COc1ccc(Cl)cc1	587076809	UGSOKWHCLPIPDB-UHFFFAOYSA-N	375.215	4.807	0	1	GJAF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2cccnc2[nH]1	587086883	NRBLRTYJJVECSB-HJWRWDBZSA-N	384.270	4.988	0	1	GJAF	
CCOC(=O)CCc1c(C(F)(F)F)nc2cccc3c2c1-c1ccccc1C3=O	587103404	HICSVOOOWAJDQC-UHFFFAOYSA-N	399.368	4.961	0	1	GJAF	
CC(=O)Nc1cccc(Cc2nc3cc(Cl)cc(Br)c3[nH]2)c1	587241884	CQAGSBCJMMCWDW-UHFFFAOYSA-N	378.657	4.528	0	1	GJAF	
O=C(/C=C\c1nc2cc(Cl)cc(Br)c2[nH]1)Nc1ccccc1	587244666	RBCNWZKXKVRZMR-SREVYHEPSA-N	376.641	4.631	0	1	GJAF	
C[C@]1(c2ccc(C=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587359044	ZKIQICKDJPLPBY-FYYLOGMGSA-N	376.383	4.618	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccc(C(=O)O)cc4)s1)[C@@H](C2)C3=O	587453131	URHBTPFKKIWJHP-BTYIYWSLSA-N	392.432	4.611	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@@H]1N[C@H]1c1ccccc1)CC2=O	587487448	VUCYJXWFMMSHBZ-SKBVVQJISA-N	399.490	4.919	0	1	GJAF	
O=C1C[C@H](c2cccc(C(=O)C3CCOCC3)c2)Oc2c1ccc1c2CCCC1	587536027	QOYKCHUFBKGXEE-HSZRJFAPSA-N	390.479	4.881	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3ccc(Cl)cc32)N1	587694594	HGLWDFGGXRSZMB-XTZNXHDOSA-N	396.687	4.802	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3cc(Cl)ncc23)N1	587707151	UHRSSYAAWRUAAY-CQLKUDPESA-N	394.675	4.742	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3cccc(F)c23)N1	587739242	UVSPFZQZZSCISI-NIVTXAMTSA-N	377.232	4.832	0	1	GJAF	
COc1ccc(Cn2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1OC	587863289	XHBKYHNNAJOOAK-UHFFFAOYSA-N	392.377	4.643	0	1	GJAF	
COCCCN1CCc2ccc(OC)cc2[C@@]1(Cc1ccccc1F)C1CC1	961318320	GCDBNMLPTPDTOO-XMMPIXPASA-N	383.507	4.577	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@]3(C)c1ccc(-c2cccnc2)s1	963061668	UWXPNMLVIOBJDB-HSZRJFAPSA-N	387.508	4.776	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)[C@@H](C(C)=O)c1ccccc1C(=O)O	963244324	WBKSCMYADVWIJQ-LZGLPUDESA-N	379.500	4.629	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OCC4CCC4)ccc3C2)cc1	1772620884	FPKFLRXEJAQNNA-SFHVURJKSA-N	392.543	4.621	0	1	GJAF	
C[C@@H](NC(=O)N1C(=O)C[C@H]1Sc1ccc(C(F)(F)F)cc1)c1ccccc1	1857613266	XTINARULCYTRIK-SJKOYZFVSA-N	394.418	4.827	0	1	GJAF	
O[C@H]1CN2CCCCCCC=CC3=C[C@H]4CN5CCCCC=CCC[C@@](C2)([C@@H]14)[C@@H]35	2356529218	YHGBYODXAONAIL-FZPKUJNRSA-N	396.619	4.547	0	1	GJAF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C[C@@H](OC(C)=O)C[C@H]32)C1	2356552641	XXWONWKXQSOOPO-KLNREHGZSA-N	376.537	4.893	0	1	GJAF	
CC[C@@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(F)cc1Cl	775753	LQNNLKSTJVUZIO-IAQYHMDHSA-N	396.890	4.568	0	1	GJAF	
O=C(CCCN1CCC2(CC1)C[C@H](c1ccccc1)OC2=O)c1ccc(F)cc1	1640531	VEHYYMJGXUSXTK-JOCHJYFZSA-N	395.474	4.559	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4C(=O)OC(C)(C)C)[C@@H]3CC[C@@H]12	26396524	AENAMZRBTXTPMX-CGXYBBJHSA-N	389.580	4.808	0	1	GJAF	
Cc1ccc(NC(=O)NCC2CCCCC2)cc1NC(=O)c1ccc(O)cc1	27077607	PPVUQAFJFMCQGL-UHFFFAOYSA-N	381.476	4.655	0	1	GJAF	
CCC1(CC)C(=O)N(c2ccc(CSc3nc4ccccc4o3)cc2)C1=O	45255854	KIUFXEWEDXIXQV-UHFFFAOYSA-N	380.469	4.800	0	1	GJAF	
C[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1	49034755	RPTGVFJOCOIEJI-NTKDMRAZSA-N	377.528	4.889	0	1	GJAF	
COc1ccc(NC(=O)Nc2cccc3c2NC(=O)/C3=C\c2ccsc2)cc1	53243820	JIPWBWVIXQIBGF-BOPFTXTBSA-N	391.452	4.893	0	1	GJAF	
COc1cc(CNc2ccc(NC(=O)Nc3ccccc3)cc2)cc(OC)c1	71294452	GBELFAXEBHVADG-UHFFFAOYSA-N	377.444	4.960	0	1	GJAF	
C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(N2CCCCC2)nc1-c1ccc(F)cc1	82136384	MEZDKIWHHQDXJT-OXQOHEQNSA-N	396.510	4.582	0	1	GJAF	
CCCCCn1c(-c2cccnc2)nc2c(NCc3ccccc3C)ncnc21	82180228	NRSZDRJSYSTLFR-UHFFFAOYSA-N	386.503	4.999	0	1	GJAF	
COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2OC2CCCC2)c1	84904191	ZLLAFKHEBPNRAH-UHFFFAOYSA-N	387.451	4.528	0	1	GJAF	
CC(C)[C@@H](CNC(=O)C1CCN(CCc2ccccc2)CC1)c1ccc(F)cc1	200027194	SVZKQJWWEIXTPO-XMMPIXPASA-N	396.550	4.636	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)C[C@H]3C(=O)OCc1ccccc1	587105955	HUAUTIXSAHZBQC-LJQANCHMSA-N	391.426	4.829	0	1	GJAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(C)c(Cl)cc2[nH]1	587113667	RSVPASUBAVFJEV-SFHVURJKSA-N	395.812	4.943	0	1	GJAF	
Cc1c(O)c(-c2cc3c4c(cccc4n2)CC3)cc2c3c(c(=O)oc12)CCCC3	587216067	RSEICVMGPIXBJE-UHFFFAOYSA-N	383.447	5.000	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2cc(C(F)(F)F)cnc2[nH]1	587235794	ULDUPGSOVLTFML-VXGBXAGGSA-N	384.402	4.528	0	1	GJAF	
CN(C)/C=C/[C@@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340518	VCVKZAMFMVHJOW-FNZLVXQQSA-N	383.463	4.750	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1OCCN1CCCC[C@H]1C)O2	587396418	SBEHIGQNOCYUHX-UZUQRXQVSA-N	394.515	4.537	0	1	GJAF	
C[C@@H]1CCN(Cc2ccccc2)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514285	MYWFIHCQVSZSMK-IQGLISFBSA-N	375.512	4.811	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCc1nc(Cl)ccc12	587550852	CGACWIAMAHTLHC-SIKLNZKXSA-N	393.826	4.634	0	1	GJAF	
CCCCc1c(-c2cn(C)nc2C)[nH]c2c1c(Br)cc1n[nH]cc12	587623377	RLSVNOGDRRTFIB-UHFFFAOYSA-N	386.297	4.858	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3cc(Cl)c(N)cc32)N1	587702229	VZEMFZQFXXJSCK-LZVRBXCZSA-N	395.703	4.548	0	1	GJAF	
CC(C)[C@]1(c2ccc(F)cn2)N[C@H](C)Cc2ccc(F)c(Br)c21	587727823	DOZFDNPBJSZHDS-ADLMAVQZSA-N	381.264	4.556	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)c2ccc(F)cc2)N1	587730154	IWMSOQRZYZQRJT-JEOXALJRSA-N	394.259	4.750	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc3ccc(F)cc3s2)N1	587733762	OKUWMAGQTOLLFC-ZKANADHPSA-N	395.272	4.961	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](/C=C/N(C)c2ccccc2)N1	587753944	IIUCWBTZOGGTIX-UTNRYCNNSA-N	375.285	4.814	0	1	GJAF	
CCc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O	587821830	KAYWJTNTZMXXIW-WYRIXSBYSA-N	378.285	4.654	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1cc(-c3cccc(Cl)c3)no1)N(C)[C@H](C)C2	962617244	BYORFMONRJIPLO-ASSNKEHSSA-N	398.890	4.978	0	1	GJAF	
Fc1ccc(F)c([C@]2(c3ccccn3)c3c(F)cccc3C[C@@H]3CCCN32)c1	963092055	JUENDPDVQWRHCU-SBUREZEXSA-N	380.413	4.811	0	1	GJAF	
CCNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1	1772617004	LXJQJGFRVBRHKF-ACCUITESSA-N	383.455	4.622	0	1	GJAF	
Cc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1	1857774241	ABPJSAMSEINNCK-UHFFFAOYSA-N	383.495	4.809	0	1	GJAF	
CCOc1ccc(-c2nc(CN3CCCC[C@H]3CCn3cccn3)c(C)o2)cc1	12763053	DTEYRIFHHIHDHU-FQEVSTJZSA-N	394.519	4.690	0	3	GJAF	
O=C(NCCc1ccc(F)cc1)c1c(-c2ccc(F)cc2)noc1-c1ccoc1	773425	ARKXIWRLAMXNQT-UHFFFAOYSA-N	394.377	4.852	0	1	GJAF	
CCCCN(CC)C(=O)c1sc2nc(C)nc(N3CCC(C)CC3)c2c1C	2452361	PHNPXXTZYXOERZ-UHFFFAOYSA-N	388.581	4.807	0	1	GJAF	
O=[S@@](Cc1cc(Oc2ccc(Cl)cc2)ccn1)c1nc2cscc2[nH]1	13448787	RHSXDMBFHQUZIS-RUZDIDTESA-N	389.889	4.773	0	1	GJAF	
O=C(/C=C/c1ccccc1)NCCCCNc1ccnc2cc(Cl)ccc12	35190666	CJOHAGCNBIAHBQ-DHZHZOJOSA-N	379.891	4.910	0	1	GJAF	
CN(C)CCc1cccc2[nH]c(-c3nc(Cc4ccc(Cl)cc4)no3)cc12	36311427	SJPXQFZWQMXEET-UHFFFAOYSA-N	380.879	4.566	0	1	GJAF	
C[C@@H](COc1ccc2oc3ccc(OC[C@H](C)CN(C)C)cc3c2c1)CN(C)C	39208140	AMQVBFBITJTPLW-QZTJIDSGSA-N	398.547	4.739	0	1	GJAF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@H](O)[C@]2(C)[C@@H]3C(=CC[C@@H]21)CO[C@H]3O	59779465	TVZPMYDGQOHLDW-JWVVVJKNSA-N	388.592	4.917	0	1	GJAF	
O[C@H](CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1)c1ccccc1	71316491	RESPJLCKLFXXCY-GVAUOCQISA-N	387.523	4.689	0	1	GJAF	
CCc1nn(-c2ccccc2)c2cc(-c3ccc(N4CCNCC4)cc3)ccc12	72175722	XWRIHDXIHXAJHC-UHFFFAOYSA-N	382.511	4.665	0	1	GJAF	
CC[C@H](C)[C@H](Nc1nc(-c2cccc(C)c2)cs1)C(=O)NCC(F)(F)F	82195279	LBAQOIOXUUWLHA-WFASDCNBSA-N	385.455	4.624	0	1	GJAF	
COC(=O)CCCCCCCO[C@H](Cn1cncn1)c1ccc2ccccc2c1	98085596	GTYUCTSXZGENDZ-JOCHJYFZSA-N	395.503	4.703	0	1	GJAF	
O=C(Nc1ccc2ccccc2c1)NC1CCN(C[C@]23C=C[C@@H](CC2)C3)CC1	101111283	ZEMNTOCNSZRROT-MHECFPHRSA-N	375.516	4.782	0	1	GJAF	
COP(=O)(OC)[C@H](OC(=O)COc1ccccc1Cl)c1cccs1	103192151	VETRYRYOPBBRNT-HNNXBMFYSA-N	390.781	4.508	0	1	GJAF	
N=C1N[C@@H](c2ccccc2)C[C@H]2CC[C@H](CCc3cccc(Br)c3)N12	103262114	FQYGKHQQARRJBJ-XUVXKRRUSA-N	398.348	4.884	0	1	GJAF	
O=C(O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1	202001458	KWVIYTNTSHGWBK-DEOSSOPVSA-N	384.479	4.866	0	1	GJAF	
CC(C)CCOc1cccc2occ(Cc3coc4ccccc4c3=O)c(=O)c12	299828607	RYTHMQKGJLKVSD-UHFFFAOYSA-N	390.435	4.915	0	1	GJAF	
O=S(=O)(c1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1)C(F)(F)F	586879533	GFFQHXQDEMBEPL-UHFFFAOYSA-N	380.391	4.791	0	1	GJAF	
C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cncc(Br)c2[nH]1	587068604	CWHGZWCFCBMDLV-VIFPVBQESA-N	378.657	4.750	0	1	GJAF	
Cc1cc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c2cc1Br	587069993	OCFFMFMRMIIAMB-GFCCVEGCSA-N	378.701	4.572	0	1	GJAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cccc(Cl)c2[nH]1	587112385	JBYFOBVRGMXRTC-QGZVFWFLSA-N	381.785	4.635	0	1	GJAF	
COC(=O)c1ccnc2[nH]c(/C=C\c3ccc(SC(F)(F)F)cc3)nc12	587123144	BPUIINYFCYTPJD-DAXSKMNVSA-N	379.363	4.527	0	1	GJAF	
CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3ccc(C(C)(C)C)nc3[nH]2)c1	587202637	FTMDQGBBWPEISQ-UHFFFAOYSA-N	393.491	4.772	0	1	GJAF	
CNC(=O)c1cccc(-c2cccc(Cc3nc4cc(F)c(F)c(F)c4[nH]3)c2)c1	587232654	YBYIJLSGRYTQTJ-UHFFFAOYSA-N	395.384	4.598	0	1	GJAF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1	587242039	LUTAZHSLVTYHSO-UHFFFAOYSA-N	379.460	4.766	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C)Oc1cccc(C(F)(F)F)c1)O2	587383474	XIGGPYCRCDAHRD-CWTRNNRKSA-N	379.378	4.787	0	1	GJAF	
CCOc1ccc([C@@]2(CC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC	587443481	VMDDTOWBVWBNRM-UZUQRXQVSA-N	382.456	4.546	0	1	GJAF	
O=C1C[C@](c2cccc(F)c2)(C2CCNCC2)Oc2c1ccc1c2CCCC1	587503036	KIYIPSQFZQQLCJ-XMMPIXPASA-N	379.475	4.565	0	1	GJAF	
CCc1ccc([C@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587530985	XQYKDNXYCATKOO-DEOSSOPVSA-N	378.468	4.853	0	1	GJAF	
O=C(c1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1)C1CC1	587604030	UDKTWCYAAYJRGC-HYBUGGRVSA-N	386.403	4.688	0	1	GJAF	
C[C@@]1(CSc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587608442	QOEUSKGRUTWKKG-UGKGYDQZSA-N	378.449	4.905	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cnccn3)cc2)N1	587772710	GFTSDWMVYFQGNA-MPBGBICISA-N	398.279	4.669	0	1	GJAF	
Cc1cc2nc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)[nH]c2cc1C	587802112	JXTFLMTYYNJMBO-BBATYDOGSA-N	388.284	4.705	0	1	GJAF	
Cc1cc2nc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)[nH]c2cc1C	587802114	JXTFLMTYYNJMBO-ZMZPIMSZSA-N	388.284	4.705	0	1	GJAF	
Cc1ccc2c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(O)[nH]c2c1	587805189	SHBDMUDIPZUETP-MGNBDDOMSA-N	389.268	4.707	0	1	GJAF	
Cc1cc(C)cc(C(=O)[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587815355	LUISUCYUZZZMCC-KPZWWZAWSA-N	376.269	4.663	0	1	GJAF	
COc1cccc2cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)oc12	587831612	IDCKNOSEGSDCMA-MLCYQJTMSA-N	390.252	4.967	0	1	GJAF	
COc1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1S	587847069	WDEQWOCSWCTNIF-MLCYQJTMSA-N	396.325	4.683	0	1	GJAF	
CCc1nc2c(s1)[C@]1(CCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587859091	VLLFZSSUBDDTAR-MLCYQJTMSA-N	395.341	4.721	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1nc(O)cc(C(C)C)n1	587860628	ZXSLUKVOIFGLKH-UHFFFAOYSA-N	393.274	4.864	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ncccc1Br	587860795	DCMWCFCVRPSJAD-UHFFFAOYSA-N	398.182	4.724	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@H](c3c(Cl)ccc(Cl)c3Cl)c3cccc1c32	963017655	DDAOPUJLQSAXIM-YYSFKGJASA-N	381.690	4.790	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3ccccc3F)CC1)C2	1203354226	WJIWWKMTCQJEPQ-LJQANCHMSA-N	397.490	4.500	0	1	GJAF	
COc1ccc(C)cc1-c1cc(Cl)cc([C@@H](CC(=O)O)c2nnc(C)o2)c1	1772573546	ULXAQDHGIZNECJ-QGZVFWFLSA-N	386.835	4.622	0	1	GJAF	
OCCN(Cc1nc2cccc(OCC3CCCCC3)c2[nH]1)C1CCCCC1	1857564734	UFERDZKGXGYYSL-UHFFFAOYSA-N	385.552	4.649	0	1	GJAF	
CCO[C@@H]1C[C@]2(CC[C@]3(O2)[C@H](C)C(=O)[C@H](C)[C@@H]2C(C)(C)CCC[C@]23C)CO1	2356496837	PIERVVMAODGPOO-PDDWDWBSSA-N	378.553	4.745	0	1	GJAF	
CCCCn1nc2cc(C(=O)N[C@@H]3CCc4ccccc43)ccc2c1OCC	8628231	ITZISJJTUNFAFL-HXUWFJFHSA-N	377.488	4.652	0	3	GJAF	
COc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)NCCC(C)C	773876	KMRGMXLOMWFFBL-UHFFFAOYSA-N	382.435	4.932	0	1	GJAF	
COc1ccc(-c2onc(C(C)(C)C)c2C(=O)NCc2ccccc2)c(OC)c1	777239	VYOASYBNRXBZTA-UHFFFAOYSA-N	394.471	4.586	0	1	GJAF	
Cc1ccc(Cc2cnc(SCCCCCc3ccccc3)[nH]c2=O)cn1	27316461	MDZOORMAODDHBA-UHFFFAOYSA-N	379.529	4.569	0	1	GJAF	
CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](Oc1ccc(Cl)cc1)c1ccccc1)C2	29412224	MFGUAQRJLYGSPH-NAVKQXHLSA-N	385.891	4.629	0	1	GJAF	
CCN(Cc1ccncc1)Cc1coc(-c2ccc(OC(F)(F)F)cc2)n1	72185961	XWVFDXFBPAIHHG-UHFFFAOYSA-N	377.366	4.657	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2ccc(F)cc2)n1	82136264	MHLRZDQIJMPKPV-OXJNMPFZSA-N	398.526	4.683	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2ccccc2F)n1	82150544	RSTMWNUQQSBDGD-OXQOHEQNSA-N	398.526	4.683	0	1	GJAF	
Cc1c(-c2nc(Cc3ccccc3)no2)oc2cccc(OC3CCNCC3)c12	95556342	QVBWWXFSCCHYFK-UHFFFAOYSA-N	389.455	4.513	0	1	GJAF	in-vitro
CCOC(=O)N1C(=O)C2(CCCCC2)N(c2ccc(C(C)(C)C)cc2)C1=S	95872975	LCRVFWUIYVJTNH-UHFFFAOYSA-N	388.533	4.777	0	1	GJAF	
O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3ccc(F)cc3)cc2N1	101449456	KMKWIXWGWYUKBT-UHFFFAOYSA-N	397.413	4.536	0	1	GJAF	
COc1cc(O)ccc1-c1ccc2c(-c3nc4cc(N(C)C)ccc4[nH]3)n[nH]c2c1	167071056	HHCXBAIPQMHOLU-UHFFFAOYSA-N	399.454	4.553	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(-c3c(C)cccc3-c3ccccc3)[nH]c2c1	586878025	AJPHBOJSWMXTOV-UHFFFAOYSA-N	376.481	4.999	0	1	GJAF	
CCS(=O)(=O)c1ccccc1-c1nc2cccc(OCc3ccccc3)c2[nH]1	586923189	ZUFVNHAPDKQLBR-UHFFFAOYSA-N	392.480	4.603	0	1	GJAF	
Cc1cc(C)c2[nH]c(CCC[S@](=O)c3ccc(Br)cc3)nc2c1	586957783	BURMXLXYYCXNGR-QHCPKHFHSA-N	391.334	4.683	0	1	GJAF	
CCOc1cc(/C=C\c2nc3cccc(O)c3[nH]2)cc(Br)c1OC	586977265	DNWBHSJNRMMCRN-FPLPWBNLSA-N	389.249	4.609	0	1	GJAF	
Cc1c(-c2cc(C(=O)O)ccc2F)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586986815	OSEBDJPJIMQFLV-UHFFFAOYSA-N	399.377	4.965	0	1	GJAF	
Fc1cc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2c(F)c1F	586998353	IDSVBQRZZAPIKD-OWOJBTEDSA-N	397.150	4.642	0	1	GJAF	
COc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1CC(=O)O	587106501	IDRIRFWIHDKQJA-UHFFFAOYSA-N	395.414	4.749	0	1	GJAF	
Fc1ccc2[nH]cc(Cc3nc4cc(C(F)(F)C(F)(F)F)ncc4[nH]3)c2c1	587173935	AVXNBQWKXOVFDI-UHFFFAOYSA-N	384.283	4.823	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c(/C=C\c3cccc(I)c3)nc12	587183743	IFFJVHANLKNVQE-WAYWQWQTSA-N	395.631	4.695	0	1	GJAF	
COC(=O)c1cc(-c2nc3cccc4c3c(c2C)CC4)cn1C(=O)OC(C)(C)C	587210362	ADGFNDHJKFRJMT-UHFFFAOYSA-N	392.455	4.680	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCNc3c(F)cccc32)[C@@H]1c1ccc(F)cc1	587331609	IACHPQRLBJKTGP-OFNKIYASSA-N	393.389	4.740	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(C=COc3ccc(F)cc32)[C@@H]1c1ccc(F)cc1	587338665	ULYBKVOMEBJMSK-GGAORHGYSA-N	392.357	4.831	0	1	GJAF	
C[C@@H]1CC(C)(C)C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O	587357055	SAOSACODYLKVTN-JGPAKYNOSA-N	382.431	4.654	0	1	GJAF	
CC[C@]1(C)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(N)ccc2O1	587511843	SMYOESHLQVHEAM-DNQXCXABSA-N	377.484	4.960	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@H]([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587515238	RKMSETWRHKJJCR-UWJYYQICSA-N	399.531	4.936	0	1	GJAF	
CCOc1c(OC)cccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587802789	UXUNVVOITQIAHU-ZMZPIMSZSA-N	394.284	4.619	0	1	GJAF	
COc1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1S	587847071	WDEQWOCSWCTNIF-YPMLDQLKSA-N	396.325	4.683	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]nc2-c2cccs2)N1	587850196	CPHPWNRXJVFHCF-HUTHGQBESA-N	392.297	4.663	0	1	GJAF	
CC(=O)c1ccccc1[C@]1(C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962625243	BGUDGXGOQMFLSI-KCWPFWIISA-N	396.534	4.900	0	1	GJAF	
CC[C@@]1(c2ccc(OC)c(F)c2)c2cccc(F)c2CCN1[C@H]1CCSC1	962703917	NWIUINRIMOUZMT-KSFYIVLOSA-N	389.511	4.991	0	1	GJAF	
O=C(CCCOc1cccc(C(F)(F)F)c1)Nc1ncc(C(F)(F)F)s1	1857591721	ZSSUZJKCBCTPDJ-UHFFFAOYSA-N	398.328	4.978	0	1	GJAF	
CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3ccco3)c2)c2ccccc21	1857635377	FAHTXQGZATYBQZ-UHFFFAOYSA-N	388.379	4.512	0	1	GJAF	
CC(C)Cc1cc(C(=O)N(C)C[C@H]2CCCN3CCCC[C@@H]23)c2ccccc2n1	2356762555	FCPMHKWASFZOJH-DVECYGJZSA-N	393.575	4.770	0	1	GJAF	
COc1ccc(-c2nc(CN3CCCC[C@H]3c3cccnc3)c(C)o2)c(F)c1	11821424	DERKHLBFFFWQGA-NRFANRHFSA-N	381.451	4.920	0	3	GJAF	
O=C(O)c1ccc(C=C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c(F)c1	13475209	PLPLWYSILHJSGI-UHFFFAOYSA-N	397.490	4.746	0	1	GJAF	
Cc1[nH]c2ccccc2c1C(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1	13776694	ZBNNCWJYSTXTKN-UHFFFAOYSA-N	380.451	4.809	0	1	GJAF	
O[C@@H](CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccccc12	13861803	BOOBJEJRGOYHJN-FQEVSTJZSA-N	386.948	4.800	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)CC[C@@]1(CC[C@H]3C[C@@H]1C3(C)C)O2	15209942	XREJXBXJCWWRFP-OLJPZDALSA-N	386.488	4.659	0	1	GJAF	
C[C@H]1CN(C(=O)Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C[C@H](C)O1	28826681	XYXBFIVPSRFTFH-STQMWFEESA-N	396.365	4.501	0	1	GJAF	
O=C(c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2)N1CCCCC1	29052599	WFUDPWLCEJSWBC-UHFFFAOYSA-N	385.463	4.985	0	1	GJAF	
Nc1ccccc1COc1ccc(Nc2nccc(-c3nccs3)n2)cc1	40408492	XTCSUCYCVHLQBF-UHFFFAOYSA-N	375.457	4.505	0	1	GJAF	
COc1ccccc1SC[C@H](C)CN[C@H]1COc2ccccc2SC1	45496324	HZQHAAFWVRDHMZ-CVEARBPZSA-N	375.559	4.566	0	1	GJAF	
CC(/C=C/C(=O)O)=C\[C@@H](C)Oc1ccc(Br)cc1Br	66111821	ICQIRERPJSQRKF-GUMARVODSA-N	390.071	4.566	0	1	GJAF	
CCCCn1c(C)cc2c(c1=O)[C@@H]1O[C@@](c3ccsc3)(Cc3ccccc31)O2	66148601	MUJYMWVSOHEGCQ-FYYLOGMGSA-N	393.508	4.926	0	1	GJAF	
CC1=Nc2ccc(Cl)cc2[C@](O)(c2ccc(C)cc2)N1CCN1CCCCC1	72122725	BAKRJLKWGGXQFY-HSZRJFAPSA-N	397.950	4.693	0	1	GJAF	biogenic
Cc1ccc(-c2nc(CN3CCN(c4cc(C)nc5ccccc45)CC3)co2)cc1	72185702	UCFUEGXKXWETIL-UHFFFAOYSA-N	398.510	4.829	0	1	GJAF	
CN1CCN(c2ccc(Nc3nccc4[nH]c(-c5ccsc5)cc34)cc2)CC1	82082622	DUCKNURKHPNPDE-UHFFFAOYSA-N	389.528	4.787	0	1	GJAF	
CCCCCNc1ncnc2c1nc(C(CC)CC)n2CC[C@@H]1CCCN1C	82186905	BHKSQPUPEKBRHT-SFHVURJKSA-N	386.588	4.816	0	1	GJAF	
Cc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(Cl)n1	84741773	ZCXMXBQKDWNZLN-UHFFFAOYSA-N	376.291	4.944	0	1	GJAF	
COc1cccc(-n2cnc3cc(Nc4nnc(OC)c5ccccc45)ccc32)c1	138997178	TVVSRDGRIAZHRP-UHFFFAOYSA-N	397.438	4.730	0	1	GJAF	
CCCc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)nn12	206933752	UQEKDCOWURSVLN-UHFFFAOYSA-N	394.862	4.550	0	1	GJAF	
Nc1ncc(-c2ccc(-c3ccccc3Oc3cc(C4CC4)ncn3)cc2F)cn1	224812044	MJNGBUFVTQSKNK-UHFFFAOYSA-N	399.429	4.992	0	1	GJAF	
CC(C)Oc1cc2nc([C@@H](O)c3ccccc3Cl)[nH]c2cc1Br	587060042	ZHOVEVKZNFYPIU-INIZCTEOSA-N	395.684	4.848	0	1	GJAF	
CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@H]1c1nc2c(O)ncnc2[nH]1	587071968	OBYHTGYIQIDSOC-XZKMQQEGSA-N	375.259	4.731	0	1	GJAF	
Nc1ccc(-c2ccc3nc(-c4ncoc4CCC(F)(F)F)[nH]c3c2)cc1N	587092421	OHQVQMPCLJUTJP-UHFFFAOYSA-N	387.365	4.544	0	1	GJAF	
C[C@@H](Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)NC(=O)OC(C)(C)C	587104661	TYSDOKYZZVMYES-AWEZNQCLSA-N	388.467	4.902	0	1	GJAF	
O=C(CCc1nc2cc(Cl)cc(Br)c2[nH]1)Nc1cccc(F)c1	587163629	SUZOQIMKFSTIAM-UHFFFAOYSA-N	396.647	4.689	0	1	GJAF	
Cc1ccc(S(=O)(=O)Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587209905	WNGIPZGBOVAHDK-UHFFFAOYSA-N	399.471	4.729	0	1	GJAF	
C[C@@]1(c2ccc(O)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331934	KOFIYLJGMFNZBQ-IRLDBZIGSA-N	382.362	4.650	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc(Cl)ccc1Cl)([C@H]1CCOC1)O2	587376210	QNRWRWOMQRINDM-YUNKPMOVSA-N	392.282	4.781	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(F)ccc1Br)CC2=O	587467309	QNQVYQYOORYHBA-QGZVFWFLSA-N	379.225	4.953	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(N(CC)CC)cc1OC)CC2=O	587468071	HFEDYWJEBBAWLU-QFIPXVFZSA-N	383.488	4.906	0	1	GJAF	
O=C1C[C@H](c2n[nH]c3ccc(Br)cc23)Oc2c1ccc1c2CCCC1	587495276	COSCYSBHMFOXIN-GOSISDBHSA-N	397.272	4.911	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@@H]1CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587511195	JFZFSLMWDKQXDY-QMHKHESXSA-N	385.504	4.594	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cn1ccnc1	587515632	MTYBCGNZMCWJGD-QHCPKHFHSA-N	388.467	4.525	0	1	GJAF	
C[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(F)ccc2O1	587570726	PFRUQZCZZPEIFK-GQIHDASDSA-N	392.382	4.559	0	1	GJAF	
Cc1ccc2c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(O)[nH]c2c1	587586109	BDSFWLKYKAYLMU-SIKLNZKXSA-N	387.391	4.590	0	1	GJAF	
CS(=O)(=O)c1ccc2[nH]c(-c3cc(F)ccc3F)c(C(F)(F)F)c2c1	587650345	SJMFLIIXJCMTMF-UHFFFAOYSA-N	375.318	4.535	0	1	GJAF	
C[C@@H](C[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)C(=O)OC(C)(C)C	587791571	KBJZKXFDSLYOKC-WDMOLILDSA-N	386.305	4.531	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)CC3(CCCC3)C2)N1	587818363	QYSFVLRCBUXYEQ-BUXKBTBVSA-N	380.301	4.631	0	1	GJAF	
CC[C@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2ccc(F)c(Br)c21	587833932	IXVJLAPFRFQSDM-NSPYISDASA-N	392.268	4.505	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1cc(C)nc2ccccc12	587868856	VHJBMYXIURFENX-UHFFFAOYSA-N	384.361	4.818	0	1	GJAF	
CN(C(=O)Cc1cccc2occc12)[C@H](CN1CCCCC1)c1ccccc1	621431670	VIUIEFUMRWCIGW-JOCHJYFZSA-N	376.500	4.661	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccccc3)c(C(=O)O)s2)CC1	958045419	QMFSPAXMDLKCKU-UHFFFAOYSA-N	388.489	4.623	0	1	GJAF	
COc1ccc2c(c1)[C@H](c1cnc3cc(OC)cc(OC)c3c1)N(C(C)C)CC2	962093977	UVRSHAMSTVEADC-DEOSSOPVSA-N	392.499	4.617	0	1	GJAF	
COc1ccc2c(c1OC)[C@]1(c3ccccc3-c3cc(F)ccc31)N(C)[C@@H](C)C2	962624169	DRHPDITYANQHBG-ODCWNRFASA-N	389.470	4.992	0	1	GJAF	
CC(C)(C)[C@@]1(c2ccc(F)cc2Cl)N[C@H](C(=O)O)Cc2cc(F)ccc21	962927114	ZQZPSXSYYNFKNJ-FXAWDEMLSA-N	379.834	4.507	0	1	GJAF	
Cc1nnc2n1-c1ccc(-c3cnoc3)cc1[C@H](Nc1ccc(Cl)cc1)CC2	1857568961	BVVYPEWQAAVJOJ-LJQANCHMSA-N	391.862	4.984	0	1	GJAF	
Oc1nc(SCc2ccccc2F)nc(SCc2c(F)cccc2F)n1	1857571382	JWQOQKPQJAYYCO-UHFFFAOYSA-N	395.431	4.579	0	1	GJAF	
Cc1ccc(C(=O)N2N=C(c3ccccc3)C[C@@H]2c2cn(C)c3ccccc23)cn1	1857774431	IAMRQPFTTLOTEG-XMMPIXPASA-N	394.478	4.873	0	1	GJAF	
O=C(Nc1ccc(NC(=O)c2cc(F)c(F)c(F)c2F)cc1)c1ccccc1	1911580064	BXSLLFJVIYYVHL-UHFFFAOYSA-N	388.320	4.748	0	1	GJAF	
CCC1(c2cccc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCOCC1	603612	JDKMNWTTYKETJR-UHFFFAOYSA-N	377.484	4.576	0	1	GJAF	
CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CC(C)(C)CN(C)C	7991829	ILHVHPISYZEMSQ-UHFFFAOYSA-N	394.567	4.602	0	1	GJAF	
O=C1C[C@@H](c2ccccc2)c2c(cc3c(c2O)C(=O)C[C@@H](c2ccccc2)O3)O1	13382678	ZNAYOLWBEXMRIR-WMZOPIPTSA-N	386.403	4.540	0	1	GJAF	biogenic
COc1ccc2c(c1)CCC1(CCN(CCCC(=O)c3ccc(F)cc3)CC1)O2	13472082	FPWBHZULGMGZGF-UHFFFAOYSA-N	397.490	4.657	0	1	GJAF	
COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1[C@H](c1ccc(C)cc1)O2	26177089	PCEQNBCVZPRGRR-QFIPXVFZSA-N	395.480	4.524	0	1	GJAF	
Cc1c(O)c([C@@H](CCCCCC(=O)O)c2ccc(F)cc2)c(C)c2c1CC(=O)C2	26284223	TXYYIHMUTNBNFJ-IBGZPJMESA-N	398.474	4.983	0	1	GJAF	
C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(N)ccc4n3)[C@H]12	28569912	BCSXCQXCIPPCRN-AZWBFLDOSA-N	376.500	4.834	0	1	GJAF	
O=C(Nc1ccc(Cl)c(Cl)c1)C1=CCN(c2ncccc2Cl)CC1	40950432	BVVULFOSJZIUFY-UHFFFAOYSA-N	382.678	4.817	0	1	GJAF	
CC1=C(C(=O)Nc2ncccc2C)[C@H](c2ccc(F)cc2)C2=C(O)CCCC2=N1	104705352	ZEVGVNNNSYBGHV-FQEVSTJZSA-N	391.446	4.976	0	1	GJAF	
Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)C1C(C)(C)C1(C)C	113336048	CJJRTJUBMZIMQU-IEBWSBKVSA-N	383.580	4.679	0	1	GJAF	
COc1ccc(CCc2cc(Br)c(O)c(Br)c2)cc1	139463742	RUKBDJMNQBXKGL-UHFFFAOYSA-N	386.083	4.711	0	1	GJAF	
CSc1nccc(-c2[nH]c(-c3ccc(O)cc3)nc2-c2ccc(F)cc2)n1	299832542	JEZWGJUZMFFAHM-UHFFFAOYSA-N	378.432	4.767	0	1	GJAF	
CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1	586882814	AZFVMTZKRSHHBO-UHFFFAOYSA-N	383.517	4.576	0	1	GJAF	
CCc1cc(O)nc(SCc2nc3ccc(SC(F)(F)F)cc3[nH]2)n1	586967248	VKWRUGYYDQTCOX-UHFFFAOYSA-N	386.424	4.525	0	1	GJAF	
C[C@H](Oc1cccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1)C(=O)O	587107679	SWZGAGJSAMBFED-AWEZNQCLSA-N	395.414	4.965	0	1	GJAF	
Oc1ccc(Nc2cccc(-c3nc4cc(Br)ncc4[nH]3)c2)cc1	587242629	WFRADIMYAQBTBR-UHFFFAOYSA-N	381.233	4.837	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c(-c3ccc4ccccc4c3N)nc2c1	587253610	DNMOHVNMQHZZPU-UHFFFAOYSA-N	396.244	4.514	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccccc1OCc1ccccc1)[C@@H](C2)C3=O	587443298	NUXUYKYEKWWCTF-CPJSRVTESA-N	386.447	4.937	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CC[C@@H](c4ccccc4)c4ccc(O)cc41)[C@@H](C2)C3=O	587448828	GNQNAESQSKLPGX-NHZRIVAWSA-N	398.458	4.969	0	1	GJAF	
C[C@@]1(c2ccc(OC(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587554559	IQXHYYAIRWBMSB-GCJKJVERSA-N	398.361	4.871	0	1	GJAF	
C[C@@]1(c2ccc3ncccc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587588307	SMIIBZNYFMVLJL-QPPBQGQZSA-N	383.403	4.817	0	1	GJAF	
CC[C@@]1(c2ccc(O)c(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587725159	NWQSQJYZFGMTBJ-MGNBDDOMSA-N	382.248	4.621	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2cccnc2)N1	587770522	AKMBMMPHRHAVSU-LHSJRXKWSA-N	397.291	4.809	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnc(C(C)(C)C)c2)N1	587771555	MGYDKBRHFHCMFV-BBATYDOGSA-N	377.301	4.904	0	1	GJAF	
COc1ccc([C@H](c2ccccc2)c2nc3cc(Br)ncc3[nH]2)cc1	587933904	ZIBSUCMNOHHNAG-IBGZPJMESA-N	394.272	4.909	0	1	GJAF	
COc1ccc(OC(C)(C)C)n1-c1cnc2cc(Br)ccc2c1	587940254	NRXSHWZWTGBSSK-UHFFFAOYSA-N	375.266	4.974	0	1	GJAF	
CCOC(=O)[C@@]1(c2ccc(C)c(F)c2)NCCc2cc(-c3ccccc3)ccc21	962661921	IKWFQXLEPQSZSQ-VWLOTQADSA-N	389.470	4.754	0	1	GJAF	
CCSc1ccc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1	962668744	PTCVQZVOHMHQPZ-REWPJTCUSA-N	392.524	4.535	0	1	GJAF	
CCCCc1oc2ccccc2c1[C@H]1NCCc2ccc(C(=O)N(C)C)cc21	962925360	MDFFYRIWWZJGTJ-QHCPKHFHSA-N	376.500	4.712	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@@H]3c1sc(Br)cc1C	963045526	GTKGEGLKAIEBBB-KRWDZBQOSA-N	389.318	4.611	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@](c1cccnc1)(c1ccc(F)c(C)c1)NCC3	963055608	JVGRZGLJZIKLNC-RUZDIDTESA-N	399.469	4.524	0	1	GJAF	
CCC(=O)N(c1ccccc1)C1CCN(C[C@H](F)c2ccc(F)cc2F)CC1	1857599058	FJXRHQMYUOVNNB-NRFANRHFSA-N	390.449	4.883	0	1	GJAF	
O=C(Nc1ccc(F)cc1F)[C@H](NCCc1cccc(F)c1)c1ccccc1	1857760614	NGYDWDOHUQXACN-OAQYLSRUSA-N	384.401	4.616	0	1	GJAF	
c1ccc(-n2cnc3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc32)cc1	587938	KAHWLQUVZACQGS-UHFFFAOYSA-N	398.510	4.952	0	1	GJAF	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2)C2=C(O)CC(C)(C)CC2=N1	853784	INYNTMSHRLQLEL-UTKZUKDTSA-N	395.499	4.853	0	1	GJAF	
CN(CCCNC(=O)c1c(C(C)(C)C)noc1-c1ccccc1)c1ccccc1	2483284	DHOIPUKYKZBDFX-UHFFFAOYSA-N	391.515	4.895	0	1	GJAF	
CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1Cc1c(C)[nH]c2ccccc12	29062640	CIQAYMTXQUKUGA-UHFFFAOYSA-N	375.424	4.797	0	1	GJAF	
Cc1cc(NC(=O)C2C(C)(C)C2(C)C)ccc1N1CC[C@H](N2CCC[C@@H]2C)C1	59262432	WXTBOKJYHOLEFC-HKUYNNGSSA-N	383.580	4.679	0	1	GJAF	
CS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccccc4Cl)cc3)[nH]c2c1	64527751	BTFSQDGQHMPZAH-UHFFFAOYSA-N	382.872	4.954	0	1	GJAF	
COc1cc(C(=O)c2coc3c(Cl)c(Cl)c(O)cc23)cc(OC)c1OC	72176310	PFSXIIQHPXREQO-UHFFFAOYSA-N	397.210	4.702	0	1	GJAF	
COc1cc(-c2cnc3ccc(-c4cccc(C(F)(F)F)c4)nn23)ccc1O	82083404	NFNXFRMBGABMGE-UHFFFAOYSA-N	385.345	4.796	0	1	GJAF	
Cc1cnc(-c2cnc(NCCOc3ccccc3)nc2-c2ccccc2C)o1	82177359	ZXWIPPJZQJLQDF-UHFFFAOYSA-N	386.455	4.906	0	1	GJAF	
CC[C@@H](C)Sc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1ccncc1	100703412	QPECKKIFNUIQAA-ABAIWWIYSA-N	382.489	4.682	0	1	GJAF	
[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(OC)cc3)o2)[C@H](C)O)c(C)c1Cl	146530234	RPASYCIZOPLFLH-KPZWWZAWSA-N	398.850	4.792	0	1	GJAF	
CC(C)(C)CN1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(C#N)cc43)C2)OC1=O	146532751	HAPYNQDQYINPTB-GOTSBHOMSA-N	394.519	4.725	0	1	GJAF	
Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(-c2ccccc2)cc1	169325975	ROZAWTSUIYPFPX-UHFFFAOYSA-N	380.451	4.608	0	1	GJAF	
Clc1ncc(CN2CCC(NCc3ccc(Cl)c(Cl)c3)CC2)s1	299864675	RUBUEPQYHATJME-UHFFFAOYSA-N	390.767	4.858	0	1	GJAF	
C[C@@H](SCc1ccccc1)c1nc2cc(I)cnc2[nH]1	586962225	CFKBEYADDCEYAA-SNVBAGLBSA-N	395.269	4.557	0	1	GJAF	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cccc(C(C)(C)C)c2[nH]1	586973069	NBHDBZFUTGZKFO-IBGZPJMESA-N	381.545	4.971	0	1	GJAF	
Cc1cc(Br)ccc1-n1cccc1-c1nc2cc(C(=O)O)ccc2[nH]1	586980574	AXEFEPQFKAGARI-UHFFFAOYSA-N	396.244	4.790	0	1	GJAF	
N=c1cc2nc(/C=C/c3ccc(-c4ccc(Br)cc4)o3)[nH]c2c[nH]1	586998386	KPLBXQKOCJTVOQ-SOFGYWHQSA-N	381.233	4.563	0	1	GJAF	
Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2c(S)nc(S)nc2[nH]1	587013083	WUSAPSINLVILOU-UHFFFAOYSA-N	391.934	4.683	0	1	GJAF	
Cc1[nH]c2c(c1C(=O)O)-c1nc3cccc4c3c(c1CC2)-c1ccccc1C4=O	587106952	PDQNRADFPXVWNH-UHFFFAOYSA-N	380.403	4.547	0	1	GJAF	
Cc1ccc2c(ccc3[nH]c(-c4cc(-c5ccc(F)c(F)c5)nn4C)nc32)n1	587147776	BHDNCVNSGSMVBQ-UHFFFAOYSA-N	375.382	4.765	0	1	GJAF	
Cc1nccc2[nH]c(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)nc12	587165887	OQSHWMXFBATYQJ-UHFFFAOYSA-N	398.445	4.743	0	1	GJAF	
COC(=O)c1ccc(COc2ccccc2-c2cc3c4c(cccc4n2)CC3)o1	587215398	HLDMMTJHXAIQDX-UHFFFAOYSA-N	385.419	4.959	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn(-c3ccc(Cl)cc3)c1C)O2	587378373	BNYUKGLBBFQMAR-LJQANCHMSA-N	381.863	4.740	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(-c3ccc(C)c(C)c3)nc3ncccn13)O2	587393830	NSAXIRSFUKMWOY-FQEVSTJZSA-N	398.466	4.610	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccc(F)cc1)(c1ccccc1F)[C@@H](C2)C3=O	587425732	GXNUBEWXOQRUSM-FDDCHVKYSA-N	378.374	4.665	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4cccc(C(=O)O)c4)cc1)[C@@H](C2)C3=O	587453045	WXRFCCSMRPYZJD-WMZHIEFXSA-N	386.403	4.549	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(OC(F)(F)F)ccc1OC)CC2=O	587464587	UDOVLSCVHYVDFZ-SFHVURJKSA-N	396.361	4.958	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OC(F)F	587559239	ZWJORUIDHQPYTR-XLIONFOSSA-N	384.334	4.697	0	1	GJAF	
CCOC(=O)c1c([C@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]c2cccc(F)c12	587637118	VKTUTROQDNTBII-ZDUSSCGKSA-N	390.455	4.598	0	1	GJAF	
O=C(O)c1cccc2c(Cc3ccccc3)c(C(F)(F)Br)[nH]c12	587637499	AMUWRXORZVXODD-UHFFFAOYSA-N	380.188	4.901	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C[C@@H](C(F)(F)F)CC2)N1	587716318	CZYMBUOVZAFBED-XDMRBOTDSA-N	378.207	4.846	0	1	GJAF	
Cc1cc(/C=C/[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(C)n1	587769922	HBFSJYDQUPFMFH-WTAWDTCZSA-N	375.285	4.889	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](C)Oc2ccccc2)N1	587793281	NDXYZDIGQXMUOE-VLXJIEOASA-N	378.285	4.805	0	1	GJAF	
COc1ccc2c(c1)C[C@]1(CC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587808420	NUGBIPABDDKXOW-ODXCJYRJSA-N	390.296	4.515	0	1	GJAF	
CC[C@@]1(c2ccccc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21	587809839	VJINIHPPHIONOK-BLVKFPJESA-N	378.285	4.785	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nc2ccccc2n1C	587866372	ZHBVBBWMSRLGLQ-UHFFFAOYSA-N	386.377	4.844	0	1	GJAF	
COc1ccc(CNc2c(-c3ccccc3NC(C)=O)nc3ccccn23)cc1	653717570	XAKYBRKOPOSJGU-UHFFFAOYSA-N	386.455	4.580	0	1	GJAF	
CCO[C@@H](C(=O)N=c1cc[nH]c2ccccc12)c1cc(Cl)ccc1Cl	653774580	SNGLSCSTCVTTFE-GOSISDBHSA-N	375.255	4.680	0	1	GJAF	
COCC[C@]1(c2ccc(F)cc2)NC2(CC2)Cc2ccc(Br)cc21	961317125	FCJINIMMJUDPIF-HXUWFJFHSA-N	390.296	4.547	0	1	GJAF	
CCSc1ccc(OCc2nnc3sc(-c4ccc(C)cc4)nn23)cc1	28709007	VVZAZMWWTJRVBI-UHFFFAOYSA-N	382.514	4.852	0	1	GJAF	
O=C(O)C1=CCN([C@H]2CC[C@@]3(Cc4ccccc4Oc4ccccc43)C2)CC1	64448301	NYWUAMYWDNANQG-YADARESESA-N	375.468	4.542	0	1	GJAF	
O=C(Nc1ccc(-c2ncccn2)cc1)Nc1cc(Cl)nc2ccccc12	64491842	ZQWHAIHVBFQMKZ-UHFFFAOYSA-N	375.819	4.989	0	1	GJAF	
Fc1cc(Cl)ccc1[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1	72184310	UGROQFKCZGEDOF-JOCHJYFZSA-N	381.882	4.786	0	1	GJAF	
Cc1ccc(CNc2ncc(C(=O)N(C)CC(C)C)c(-c3ccc(F)cc3)n2)o1	82136288	KULKVULJADRPTK-UHFFFAOYSA-N	396.466	4.524	0	1	GJAF	
Cc1c(Cl)cccc1NS(=O)(=O)Nc1ccc(Cl)c2cccnc12	205633145	YZFLTCPTELNQFS-UHFFFAOYSA-N	382.272	4.619	0	1	GJAF	
O=C(N[C@@H]1CC[C@H]2CN(CC3CCCC3)C[C@H]21)c1cc(Cl)cc(Cl)c1	254010685	HIKZIXQNTWPXDY-GDIGMMSISA-N	381.347	4.624	0	1	GJAF	
COc1cccc2c(NCc3ccccc3)nc(-c3c(N)[nH]c4ccccc34)nc12	261097174	FPTBEFHICZBYNN-UHFFFAOYSA-N	395.466	4.981	0	1	GJAF	
COc1ccc(/C(=C/c2c[nH]c3ccc(OCc4ccccc4)cc23)C(N)=O)cc1	377845683	NZTZZDIPBLPSBX-QRVIBDJDSA-N	398.462	4.781	0	1	GJAF	
Cc1cc(Br)cc2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c12	587081779	FVCQNKYWCYUGGP-UHFFFAOYSA-N	392.684	4.888	0	1	GJAF	
O=C1Cc2nc3cccc4c3c(c2[C@@H](c2ccc(Br)cc2)C1)CC4	587208067	KWQXRDYNEMROGB-QGZVFWFLSA-N	378.269	4.743	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)c(OC)c1)CC2=O	587456289	MHKIERXNPGCETL-QGZVFWFLSA-N	391.261	4.822	0	1	GJAF	
COc1ccc([C@]2(C3CCOCC3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587530025	AOJKMCVBNHNUBB-VWLOTQADSA-N	392.495	4.861	0	1	GJAF	
Cc1cc(C)nc(SC[C@]2(C3CC3)CC(=O)c3ccc4c(c3O2)CCCC4)n1	587530757	DTHLWLNEPVCLMG-QHCPKHFHSA-N	394.540	4.879	0	1	GJAF	
COc1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587594552	ORWWDQCRMIHKBQ-AUSIDOKSSA-N	376.408	4.721	0	1	GJAF	
CCOc1ccc(OCC)c(-c2nc3ccc(F)c(Br)c3[nH]2)c1	587778465	NKZBRJILNSYNOV-UHFFFAOYSA-N	379.229	4.929	0	1	GJAF	
COc1cccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1O	587786277	JRXCTYAWGLAZMW-UHFFFAOYSA-N	376.256	4.982	0	1	GJAF	
CC(C)C(=O)[C@@H]1CCCC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587824137	URBGQVRXSGSDDH-UHYGZKCKSA-N	382.317	4.733	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](C)(c1ccccc1Br)N(C)[C@@H](C)C2	962570124	HTNZVUKDPBWNHZ-RNODOKPDSA-N	390.321	4.606	0	1	GJAF	
CC(=O)OC[C@@H]1[C@@H]2[C@@H]3CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@]21C	2356610978	DUQGTHMKPLWCMC-IEUOQASPSA-N	390.564	4.996	0	1	GJAF	
O[C@@]1(C23CC4CC(CC(C4)C2)C3)CSC[C@@]1(O)C12CC3CC(CC(C3)C1)C2	5566582	RMQKGNULRWIFRE-VBDPWLIBSA-N	388.617	4.628	0	1	GJAF	
CCc1cccc(C)c1NC(=O)[C@H](CC)Sc1nncn2c1cc1occc12	6894007	GRMBVAUPSFITTL-SFHVURJKSA-N	394.500	4.856	0	1	GJAF	
COc1ccc(N(C(=O)c2ccc(Cl)cc2)C2=C[C@@H]3CC[C@H](C2)N3C)cc1	13154734	WANGWYYURVCAGD-RBUKOAKNSA-N	382.891	4.746	0	1	GJAF	
Cc1c(C(=O)c2ccc3ccccc3c2)c2ccccc2n1CCN1CCOCC1	13742589	OOGDVBLFZOHLBX-UHFFFAOYSA-N	398.506	4.666	0	1	GJAF	
CCc1cc(CCCOc2c(Cl)cc(-c3noc(C)n3)cc2Cl)on1	26490257	HROAXWDTJZTASO-UHFFFAOYSA-N	382.247	4.914	0	1	GJAF	
CN1C/C(=C\c2ccccc2)C2=NN(CC(F)(F)F)[C@@H](c3ccccc3)[C@H]2C1	39235805	BVERKTDDBIFARP-YHEIKNFPSA-N	385.433	4.607	0	1	GJAF	
CCCCc1cn2cccc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)c2n1	95572812	ZDPVIKTXARJCHJ-UHFFFAOYSA-N	375.476	4.923	0	1	GJAF	
CCn1cc(-c2cc(C(C)=O)c3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)cn1	144901051	NJXUFPSZGJMVBZ-HXUWFJFHSA-N	386.373	4.551	0	1	GJAF	
Cc1ncc(-c2c(C)nn(C)c2C)c(OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1	150090940	RFAJNLQZNSOJPX-MOPGFXCFSA-N	399.498	4.533	0	1	GJAF	
Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(N4CCCCC4)n3)c2c1	150118999	RUHYOXVTSYTTBT-UHFFFAOYSA-N	391.425	4.955	0	1	GJAF	
COc1ccc(-c2ccc3c(=O)n(C)c4cc(-c5ccc(F)cc5)nn4c3c2)cc1	169350952	LDUAWVNHJVSORW-UHFFFAOYSA-N	399.425	4.668	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2ccc(F)cc2)cc1	169360388	QXBQXYGCASROIC-NZVSUYTHSA-N	377.459	4.532	0	1	GJAF	
COc1ccc(-c2nc3sc(C)nn3c2-c2nc3cc(C)c(C)cc3[nH]2)cc1	473111291	AGKFSOAXZPOQDB-UHFFFAOYSA-N	389.484	4.935	0	1	GJAF	
Brc1cnc(Br)c2[nH]c(-c3ccoc3C3CC3)nc12	586902278	XJJZYWBEGSBPCY-UHFFFAOYSA-N	383.043	4.620	0	1	GJAF	
CC(C)CCOc1ccc(Br)cc1-c1nc2nc(Cl)c[nH]c-2n1	586981333	IELYZEYPHMRISM-UHFFFAOYSA-N	395.688	4.812	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H](C(=O)C(F)(F)F)CCC3	586986494	MMBYRPHBBUXEKS-CYBMUJFWSA-N	397.352	4.703	0	1	GJAF	
CCOC(=O)c1ccc2nc(Cc3sc(-c4ccccc4)nc3C)[nH]c2c1	587011684	MBWOTHRASPAMBR-UHFFFAOYSA-N	377.469	4.762	0	1	GJAF	
CC(C)(C)OC(=O)NCc1nc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cs1	587014308	PEQGYWJTKHFLBP-UHFFFAOYSA-N	398.410	4.730	0	1	GJAF	
C[C@@]1(c2cccc3[nH]ncc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587346320	LYGBFGCOAIQUQG-GGAORHGYSA-N	388.398	4.682	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C1CCC1)([C@@H](C)C(=O)OC(C)(C)C)CC2=O	587478482	AUPXDAYZFCSPKS-LFVRLGFBSA-N	388.504	4.827	0	1	GJAF	
C[C@]1(c2ncc(F)cc2Br)CC(=O)c2ccc3c(c2O1)CCCC3	587507422	MMMHEDUBELHXJI-LJQANCHMSA-N	390.252	4.743	0	1	GJAF	
C[C@@]1(c2cc3cc(F)ccc3[nH]2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567800	FIQLRHZPDUAVBH-REWPJTCUSA-N	389.382	4.890	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ncc(Cl)cc2F)N1	587725406	DGIJWOIYEUBFEI-BCTVWOGZSA-N	387.655	4.573	0	1	GJAF	
COc1cccc(CC[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1F	587725566	DYVDWWYAXDIWSK-APPDUMDISA-N	396.275	4.944	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](CCc2ccc3c(c2)CCO3)N1	587833045	FBYVATNBUKYZBO-PXAZEXFGSA-N	390.296	4.731	0	1	GJAF	
CCOC(=O)C[C@@]1(CC(C)(C)C)c2ccsc2CCN1Cc1cccn1C	962396137	FKENKIBHBNTQFK-JOCHJYFZSA-N	388.577	4.730	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1cccc(OC(F)(F)C(F)F)c1	963633287	HMHFOMSNCRXZEO-BBATYDOGSA-N	399.384	4.564	0	1	GJAF	
CC(=O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CCC(=O)OC(C)(C)[C@@H]3CC[C@]12C	1772607609	XZORDPNSGNQYMF-KKKLOTMJSA-N	390.564	4.527	0	1	GJAF	
Fc1ccc(-c2nnn3c2[C@H]2c4ccccc4CCN2Cc2ccccc2-3)cc1	1857584964	QEOCDOWMWREWFB-HSZRJFAPSA-N	382.442	4.535	0	1	GJAF	
Cc1ccc(Oc2cn(C)c(=O)c(Nc3ccc(C(F)(F)F)cc3)n2)c(C)c1	28106707	FCQYCQUVMGAAHQ-UHFFFAOYSA-N	389.377	4.952	0	1	GJAF	
Cn1c(=O)c(-c2c(F)cccc2Cl)cc2cnc(Nc3ccccc3)nc21	28135527	IGXHESLBCGMUFX-UHFFFAOYSA-N	380.810	4.532	0	1	GJAF	
CC[C@H](O)CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1	28528068	ZCXGVZVTEWOJMU-NRFANRHFSA-N	393.506	4.833	0	1	GJAF	
Brc1ccc2c(c1)CN1CN2Cc2cc(Br)ccc21	34925672	QDNRQKBIWDAUIY-UHFFFAOYSA-N	380.083	4.509	0	1	GJAF	
O=C(CCc1ccccc1)NCCCCNc1ccnc2cc(Cl)ccc12	35190627	RYLBQFKCPLNSIM-UHFFFAOYSA-N	381.907	4.829	0	1	GJAF	
CCCN(CCC)CCOC(=O)C(OCC)(c1ccccc1)c1ccccc1	45168030	DCMDBKQCXHVKKT-UHFFFAOYSA-N	383.532	4.632	0	1	GJAF	
O=S(=O)(c1ccccc1)c1nc2ccccc2nc1Nc1ccc(Cl)cc1	72126992	MPYCWWDSVDQCJD-UHFFFAOYSA-N	395.871	4.860	0	1	GJAF	
C[C@](O)(CSc1ccc(F)cc1)c1nc(-c2ccc(F)c(Cl)c2)no1	73294822	ZSEXIGRHRUJWFT-KRWDZBQOSA-N	382.819	4.668	0	1	GJAF	
Cn1nc(-c2ccccc2)c2c1CN(C(=O)c1cccc(Cl)c1Cl)CC2	225998263	MDTAXVHEQFIWKA-UHFFFAOYSA-N	386.282	4.592	0	1	GJAF	
N=C(N)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=N)N)o4)s3)s2)o1	473089305	KWWWVARGLYJZFD-UHFFFAOYSA-N	382.470	4.565	0	1	GJAF	
Cc1cc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2cc1F	586960301	OEZPRYCRDRVFBN-HSZRJFAPSA-N	395.297	4.513	0	1	GJAF	
O=Cc1cc(Br)cc(-c2nc3ccc(Br)c(F)c3[nH]2)c1	586982751	PMMMZWVXFHPICI-UHFFFAOYSA-N	398.029	4.707	0	1	GJAF	
Cc1c(F)ccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c12	586998831	PJAQGEYQBKJBBU-GORDUTHDSA-N	375.197	4.672	0	1	GJAF	
Clc1[nH]c2ccccc2c1-c1nc2cccc(I)c2[nH]1	587086666	BTUJRDQFOWOONO-UHFFFAOYSA-N	393.615	4.969	0	1	GJAF	
COc1cc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2cn1	587111010	MQBIPSVKUNPVBY-UHFFFAOYSA-N	389.299	4.789	0	1	GJAF	
C[C@@]1(c2cccc3c[nH]nc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587343516	CJXDMCWJPDPEOG-REWPJTCUSA-N	388.398	4.682	0	1	GJAF	
Cc1ccc(-c2nc3ccccn3c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587393683	KDIQTLUUKDBUJP-FQEVSTJZSA-N	383.451	4.907	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)([C@H](C)Oc1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O	587424514	ZMNXURIPVZUMMF-QUGJLEDBSA-N	392.373	4.688	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](COc1ccccc1Br)CC2=O	587456753	AXDBGAIIYXEXMT-LBPRGKRZSA-N	391.261	4.520	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(C)nn(Cc3ccccc3)c1C)CC2=O	587475634	MYDZBDZGWAXWJA-JOCHJYFZSA-N	390.483	4.913	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cn(CCN(C)C)c3ccccc13)CC2=O	587479123	YWWDGWSEJPNBAT-HSZRJFAPSA-N	392.499	4.568	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Oc3cnccn3)cc1)CC2=O	587489985	NTTYMPWWXXNKOE-FQEVSTJZSA-N	376.412	4.634	0	1	GJAF	
O=C1C[C@]2(CCOc3cc(Br)ccc32)Oc2c1ccc1c2CCCC1	587495002	AYVQXPVBUOXAPH-NRFANRHFSA-N	399.284	4.971	0	1	GJAF	
Cc1nn(C(=O)OC(C)(C)C)c(C)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587513491	AOWNCJKHBYJXOO-IBGZPJMESA-N	396.487	4.868	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1nc2cc(F)ccc2s1	587571607	QSGMSXSYMRKZSY-PXNSSMCTSA-N	393.395	4.844	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587578557	APSDSEPKHYMSRA-REWPJTCUSA-N	392.455	4.663	0	1	GJAF	
COc1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587594555	ORWWDQCRMIHKBQ-WMZHIEFXSA-N	376.408	4.721	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2c(c1)NCCS2	587620094	XCTDBVUGTDJCCB-DENIHFKCSA-N	391.448	4.613	0	1	GJAF	
Cc1nn(C)cc1C(=O)c1c(C(F)(F)Cl)[nH]c2cc(Cl)c(F)cc12	587628540	NLBIRAMKSDNQGG-UHFFFAOYSA-N	376.165	4.521	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Br)cc2)N1	587677088	GJXMMXLUOIZJCV-JDNHERCYSA-N	399.101	4.974	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(O)c(Cl)c2)N1	587692763	HUSIRBAWYPCMJC-XLFHBGCDSA-N	384.676	4.745	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc3ncsc23)N1	587856558	INBSVUKXDIHHMI-XXFAHNHDSA-N	377.282	4.822	0	1	GJAF	
Cc1cc(C)c2nc(N3CCC(C(=O)N4C[C@@H](C)C[C@H](C)C4)CC3)sc2c1	5106728	PMBPVHZGYBCIAR-HOTGVXAUSA-N	385.577	4.634	0	1	GJAF	
O=C(Nc1cc(-c2cccs2)ccn1)Nc1cccc2c1[C@@H]1CCCN1C2=O	13471123	GTLZIIFVXDSOCQ-INIZCTEOSA-N	390.468	4.745	0	1	GJAF	
COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1Br	13645660	LYJZDOJMUYAZNO-AATRIKPKSA-N	379.250	4.654	0	1	GJAF	
Cc1onc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)c1C	13782434	BBNRKSPDJHJZHA-UHFFFAOYSA-N	384.501	4.958	0	1	GJAF	
O=C(CSc1nccn1-c1cccc2ccccc12)Nc1ccccc1F	43064006	KKGRAHNNTKQCGK-UHFFFAOYSA-N	377.444	4.895	0	1	GJAF	
NCC1(c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)CCCCC1	45337049	GKUILFFSYIMAEG-UHFFFAOYSA-N	382.895	4.658	0	1	GJAF	
CCOC1(OCC)[C@H]2c3c(OC(C)C)cccc3[C@@H]([n+]3ccccc32)C1(C)C	100714833	YUVDIEMXTGCDFH-FGZHOGPDSA-N	382.524	4.605	0	1	GJAF	
CC1=C(c2ncnn2C(C)C)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1	101668736	RCAAYZPEVIVVTL-QGZVFWFLSA-N	389.290	4.808	0	1	GJAF	
CC[C@@H](Nc1cc(CNCCC(=O)O)c(Cl)cn1)c1ccc(Cl)c(C)c1	118394868	WOASQXWLDNSMOJ-QGZVFWFLSA-N	396.318	4.824	0	1	GJAF	
CCC(=O)c1sc(-c2ccccc2)c(C)c1-c1ccc(S(N)(=O)=O)cc1	148957873	BSSBRWUMUMOMAP-UHFFFAOYSA-N	385.510	4.631	0	1	GJAF	
CCNc1ccc(C(=O)NCCn2c(C)cc3ccccc32)cc1C(F)(F)F	169351834	TUNFWVUNQDZLIZ-UHFFFAOYSA-N	389.421	4.830	0	1	GJAF	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1	586884580	UKRCTRQMYBSGRT-UHFFFAOYSA-N	383.517	4.528	0	1	GJAF	
CC(C)Oc1cc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2cc1Br	586900796	DNYNVNQNEMKHKH-GUYCJALGSA-N	387.277	4.682	0	1	GJAF	
Cc1ccc2c3c(cc(-c4ccccc4[C@H](O)C(=O)O)nc13)-c1ccccc1C2=O	587101740	PPBRTHWNUYCZMG-DEOSSOPVSA-N	395.414	4.540	0	1	GJAF	
C=CC(=O)Nc1ccc(-c2nc3c(Br)cc(Cl)cc3[nH]2)cc1	587244406	PKKILVYYCQMTPN-UHFFFAOYSA-N	376.641	4.770	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(N)cc1)(c1cc3ccccc3o1)O2	587391544	VELOPUYIJNVDOO-DEOSSOPVSA-N	384.435	4.815	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(OCc4ccccc4)cc1)[C@@H](C2)C3=O	587441685	GUYSRESTZHCZOI-OFVILXPXSA-N	386.447	4.937	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(F)c1Br)CC2=O	587468546	YCGJWETVHIQWHW-MRXNPFEDSA-N	379.225	4.953	0	1	GJAF	
C[C@]1(CC(=O)Nc2cccc(Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587499906	JWFIKZXZHCPDNT-JOCHJYFZSA-N	383.875	4.972	0	1	GJAF	
COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Cl)c1	587547050	SBHMLWQWCFMMRP-NQIIRXRSSA-N	382.799	4.757	0	1	GJAF	
CC[C@]1(c2ccc(O)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587559123	WDLFJCGMNNWKAH-SIKLNZKXSA-N	380.371	4.504	0	1	GJAF	
O=C(c1c(-c2ccco2)[nH]c2c1c(Br)cc1n[nH]cc12)C(F)(F)F	587621857	MIIHTUCABVGXAH-UHFFFAOYSA-N	398.138	4.812	0	1	GJAF	
C[C@@H](NC(=O)OC(C)(C)C)c1[nH]c2ccc(F)c(Cl)c2c1C1OCCO1	587631500	OKMNOVACBQPYMB-SECBINFHSA-N	384.835	4.592	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C2CC2)(C(C)(C)C)N1	587814314	GYWAIBPTBQRFCA-JEOXALJRSA-N	382.317	4.733	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2C(c2ccco2)(c2ccco2)N1	587831102	WFLHAFSOTGZFSN-NSHDSACASA-N	376.225	4.600	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2nc3c(s2)CCCC3)N1	587859672	YCTUDQOQSALQGR-YPMLDQLKSA-N	395.341	4.721	0	1	GJAF	
CC(=O)SCc1cc(O)n(CC[C@H](c2ccc(F)cc2)c2ccco2)c1O	587946877	ZQGTZQJUIJODAN-QGZVFWFLSA-N	389.448	4.633	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1cccc(C(F)(F)F)c1F	963631388	DFIOPXUNYLVUKA-NSPYISDASA-N	383.385	4.659	0	1	GJAF	
CCN(CCC/C=C1\OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1	1911585066	YXFBPMFYVTVYNE-NDENLUEZSA-N	381.472	4.517	0	1	GJAF	
CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N1CCOCC1	4216458	XAXAUYTWOBFOSB-DHIUTWEWSA-N	394.515	4.713	0	1	GJAF	
O=C(N[C@H](c1ccccc1)c1c(F)cccc1Cl)c1snnc1C1CC1	28956920	QSUVXDFYSRRNDM-MRXNPFEDSA-N	387.867	4.727	0	1	GJAF	
COc1cc(NCCCCCCN2C[C@@H](C)O[C@H](C)C2)c2nccc(C)c2c1	29561434	LBKDDFIUFDHNJA-RTBURBONSA-N	385.552	4.633	0	1	GJAF	
O=C(c1ccc(-c2ccccn2)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1	40900400	JVMOBZQNGJAHPD-UHFFFAOYSA-N	382.467	4.645	0	1	GJAF	
CCO[C@@H](Cc1cccc(C2=NO[C@@H](c3ccc(C(C)(C)C)cc3)C2)c1)C(=O)O	40938174	MNWORBKQJXPNSN-YADHBBJMSA-N	395.499	4.882	0	1	GJAF	
CN(C)c1ccc(CN2CC[C@@H](c3nc4cc(C(F)(F)F)ccc4[nH]3)C2)cc1	51048293	LOYKNCYHCFTYHJ-OAHLLOKOSA-N	388.437	4.637	0	1	GJAF	biogenic
CCOc1ccccc1-c1nc(CN2CCN(c3cccc(C)c3)[C@H](C)C2)co1	72186409	KATSDHWQKNNFFG-LJQANCHMSA-N	391.515	4.759	0	1	GJAF	
CCC(O)(CC)CCCCC12CCC(COCCC[C@@H](O)CO)(CC1)CC2	82151248	IUVOQAGFEBBJGU-ITAUSPCMSA-N	384.601	4.589	0	1	GJAF	
Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cncnc3)c1)=N2	101383366	QDLDPMCYEDESQJ-UHFFFAOYSA-N	396.372	4.934	0	1	GJAF	
O=C(O)c1ccc([C@H]2CCCN(C(=O)OC3C4CC5CC(C4)CC3C5)C2)cc1	147304024	MFEBWVQZQVLUQU-KBNKEQDKSA-N	383.488	4.526	0	1	GJAF	
COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc([C@H](C)CN)c(F)c1	165204686	GXVHQVVZHYYVLX-LLVKDONJSA-N	382.460	4.620	0	1	GJAF	
c1cncc(-c2ccc(CNc3nc(N4CCCC4)nc4ccccc34)cc2)c1	169305445	HIXUEIHPRAGGPK-UHFFFAOYSA-N	381.483	4.904	0	1	GJAF	
CO[C@@H](Cc1ccc(OCc2cccc(-c3c(C)cccc3C)c2)nc1)C(=O)O	169349559	XLGGWUXDDUZNHG-NRFANRHFSA-N	391.467	4.587	0	1	GJAF	
CC(C)C[C@@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@@]2(C)C=C[C@@H](C(C)C)C[C@@H]12	230066555	GCAXPYWXIWWHHT-QSTYWVLUSA-N	386.488	4.852	0	1	GJAF	
CCOC(=O)[C@H]1CC[C@@H](C)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586993562	YBPSTKLRXWSVLQ-DOMZBBRYSA-N	387.435	4.696	0	1	GJAF	
Cc1ccc2c3c(cc(CCNC(=O)OC(C)(C)C)nc13)-c1ccccc1C2=O	586995069	DSJJSNMSROMPLW-UHFFFAOYSA-N	388.467	4.822	0	1	GJAF	
Cc1cc2nc(-c3cccc(-c4csc(=N)[nH]4)c3)[nH]c2cc1Br	587021741	QEFUDFGLKABYSA-UHFFFAOYSA-N	385.290	4.837	0	1	GJAF	
Cn1cc(-c2ncc(-c3nc4ccc(SC(F)(F)F)cc4[nH]3)s2)cn1	587022226	WLTDDCKXKRXAEF-UHFFFAOYSA-N	381.408	4.699	0	1	GJAF	
Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cc(Br)cc(F)c2[nH]1	587117835	WXVDSTLXPHURDF-UHFFFAOYSA-N	397.557	4.537	0	1	GJAF	
CC[C@H](Oc1ccccc1F)c1nc2ccc(I)cc2[nH]1	587154288	BSPDOABPJNDBIG-AWEZNQCLSA-N	396.203	4.837	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c([C@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)nc12	587190956	JTTUZCGXMZJVEY-INIZCTEOSA-N	386.883	4.876	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(C3(Nc4ccc(C)cc4)CCCC3)[nH]c2c1	587236708	FZGNBPDEACUAEP-UHFFFAOYSA-N	383.517	4.546	0	1	GJAF	
C[C@@]1(c2ccc3c[nH]nc3c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587346031	KUZVKXGNPPJHIW-GMAHTHKFSA-N	388.398	4.682	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1nc(-c4ccc(Cl)cc4)cs1)[C@@H](C2)C3=O	587448633	AIQMKCALYISEOU-LIRRHRJNSA-N	383.856	4.961	0	1	GJAF	
O=C1C[C@H](c2cc(OCc3ccccc3)no2)Oc2c1ccc1c2CCCC1	587524868	KSTNYIZEYHYPSB-HXUWFJFHSA-N	375.424	4.839	0	1	GJAF	
Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)Nc1ccc(NC(=O)C2CC2)cc1	587631645	RXXAQAVTWRNJIP-UHFFFAOYSA-N	385.826	4.870	0	1	GJAF	
CC(C)(C)c1ccc([C@@H]2C[C@H]2C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1	587652704	ZQWAIZXJQQEVSH-PKOBYXMFSA-N	380.875	4.791	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccs2)(C(F)(F)F)N1	587709188	JDTWQSOKZNBENP-RTHLEPHNSA-N	394.231	4.990	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](N=O)[C@H]1CC[C@]2(C)C1(C)C	587741730	OTRWREJVJNVEKF-PKRQRPHFSA-N	395.316	4.909	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cn(C)c3ccccc23)N1	587758100	PJFAFYBHRKZGJT-YUNKPMOVSA-N	387.296	4.878	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnc(-c3ccccc3)n2)N1	587775531	RKQXBDITNQQXQL-CWTRNNRKSA-N	398.279	4.669	0	1	GJAF	
COCCCc1ccccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587792812	LOEXXWQNBIAOIQ-RNODOKPDSA-N	392.312	4.791	0	1	GJAF	
Cc1cn(-c2cc3c(cc2F)Nc2nc(Cc4ccccc4)ccc2C(=O)N3)cn1	653709035	MWDCICIYUHJDHF-UHFFFAOYSA-N	399.429	4.615	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1c(F)cccc1C(F)(F)F)N(C)[C@H](C)C2	962632081	OMHRRTKXQWEQSB-ZMZPIMSZSA-N	383.385	4.828	0	1	GJAF	
Cc1cc(OCCCn2ccc3cc(OCC(=O)O)ccc32)cc(C)c1Cl	1772624197	XOMMZYOXBXSAAC-UHFFFAOYSA-N	387.863	4.844	0	1	GJAF	
CC(=O)OCC(=CCCC(C)=CCO)CCC[C@H](CCC=C(C)C)C(=O)O	2356489524	AUMDPBYYQXKEIR-NRFANRHFSA-N	380.525	4.812	0	1	GJAF	
CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N1CCOCC1	4215587	NNAVXCQJJZNUQM-FCHUYYIVSA-N	386.536	4.683	0	1	GJAF	
COc1ccccc1CNc1ncnc2ccc(-c3ccc(N(C)C)cc3)cc12	4258595	VLNJFWRQSQKQRQ-UHFFFAOYSA-N	384.483	4.984	0	1	GJAF	
COc1ccc([C@H]2C=C(c3cc(F)c(Cl)cc3Cl)NC(=S)N2)cc1	6484501	AOXWTYNTCUBDCD-OAHLLOKOSA-N	383.275	4.701	0	1	GJAF	
CN(c1ccccc1)N1C(=O)O[C@@](C)(c2ccc(Oc3ccccc3)cc2)C1=O	26002795	RBYKKKPPENURAE-QHCPKHFHSA-N	388.423	4.724	0	1	GJAF	
CCC(=O)Nc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c(O)c1	28564332	BKKCJJIPQVRMFF-UHFFFAOYSA-N	376.412	4.785	0	1	GJAF	
O=C(Cc1csc2ccc(Cl)cc12)N1CCCC[C@@H]1CN1CCCCC1	29043353	KNVKOTLDJLYIQK-GOSISDBHSA-N	390.980	4.964	0	1	GJAF	
Cn1c(Nc2ccccc2Cl)nc2cnc(Nc3c(F)cccc3F)nc21	40567037	BOTUMHSBICHMGW-UHFFFAOYSA-N	386.793	4.782	0	1	GJAF	
O=C(O)C1=CCN([C@H]2CC[C@]3(Cc4ccccc4Oc4ccccc43)C2)CC1	64448302	NYWUAMYWDNANQG-CYFREDJKSA-N	375.468	4.542	0	1	GJAF	
C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ccccc3)c2)cc1	73196961	BPQQIEBCWLLNSM-HXUWFJFHSA-N	388.511	4.758	0	1	GJAF	
COc1cc2nc(N3CCCC3)nc(NCc3ccccc3Cl)c2cc1OC	82131273	DPZJIKQUSYKIRR-UHFFFAOYSA-N	398.894	4.513	0	1	GJAF	
CCN(CC)c1cc2[nH]c(-c3ccc(F)cc3)nc2cc1NC(=O)C1CCC1	96928343	GZFYZEWMTORBQK-UHFFFAOYSA-N	380.467	4.954	0	1	GJAF	
CCOc1ccc(NCn2nc(C34CC5CC(CC(C5)C3)C4)n(C)c2=S)cc1	96937745	IFIOSQVXOMNJRS-UHFFFAOYSA-N	398.576	4.887	0	1	GJAF	
Cn1cc(C(=O)Nc2ccc(F)cc2F)c(Oc2cccc(C(F)(F)F)c2)n1	103292106	MAWAIZYYUNXDOB-UHFFFAOYSA-N	397.303	4.762	0	1	GJAF	
CSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1cccc(F)c1	104056459	WZSSJMUZPKALPW-CQSZACIVSA-N	385.464	4.893	0	1	GJAF	
O=C(Nc1nc2ccc3[nH]ncc3c2s1)C1(Nc2ccc(Cl)cc2)CCC1	202051780	JIUQQBHMLCPYSQ-UHFFFAOYSA-N	397.891	4.799	0	1	GJAF	
O=C(NCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)c1cc2c(s1)CCC2	587035263	QWLZRVHJLZWFQZ-UHFFFAOYSA-N	399.825	4.715	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(F)cnc2[nH]1)c1cccc(Cl)c1	587072427	WHUGKHMWOOPNEC-AWEZNQCLSA-N	390.846	4.559	0	1	GJAF	
FC(F)(F)c1cc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2cn1	587116023	KFWTZMHDABHOTJ-UHFFFAOYSA-N	383.255	4.606	0	1	GJAF	
Fc1ccc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c2c1Br	587134182	KAQLZYBNPNHDCK-UHFFFAOYSA-N	395.150	4.977	0	1	GJAF	
C[C@@]1(c2c[nH]c3ccncc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587345294	IQSKEBUBTCTXPT-GMAHTHKFSA-N	388.398	4.682	0	1	GJAF	
CCCCc1ccc([C@@]2(CCC(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587447288	PILVKMGKDWXPGJ-NTKDMRAZSA-N	394.467	4.546	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c[nH]nc1-c1c(F)cccc1F)CC2=O	587467316	SDCHKPZHFAOGGR-SFHVURJKSA-N	384.382	4.720	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CC[C@H]([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587514119	VMDWYVLXOUZUCC-FIKGOQFSSA-N	399.531	4.983	0	1	GJAF	
COC(=O)c1cccc2c1c([C@@H]1CC(=O)c3ccc4c(c3O1)CCCC4)cn2C	587516917	XGQYZVRCHXSAKR-NRFANRHFSA-N	389.451	4.550	0	1	GJAF	
C[C@@H]1C[C@]2(CCN1Cc1ccccc1)CC(=O)c1ccc3c(c1O2)CCCC3	587517939	XLYCPPVUAMYGBH-IQGLISFBSA-N	375.512	4.954	0	1	GJAF	
CCOC(=O)C[C@@]1(CCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587527167	WKAJEVCRIQEGBO-RUZDIDTESA-N	392.495	4.855	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(-c2cnccn2)c1	587584880	ATOCPMXIUHNICA-XUZZJYLKSA-N	396.402	4.552	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(Br)CCC2)N1	587683201	OESFVERTIWQNPV-BJOHPYRUSA-N	389.106	4.780	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3cccnc3)CCC2)N1	587778278	MAXVYGFLTPKFMP-RNODOKPDSA-N	387.296	4.980	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(Cc3[nH]c4ccccc4c3C2)N1	587800533	BIRJETYTJPOLPH-YBTHPKLGSA-N	385.280	4.598	0	1	GJAF	
CCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587803046	VQRCCELXUZSAQJ-CWTRNNRKSA-N	378.285	4.919	0	1	GJAF	
Cc1ccc2c(c1)[C@@]1(CCCO2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587833132	FOKJXKOVKDAEBQ-RNODOKPDSA-N	390.296	4.847	0	1	GJAF	
CO[C@@H](C)COC1CCC(c2nc3cc(F)cc(Br)c3[nH]2)CC1	587950329	BDOVEYRFOGALMQ-ZBOXLXRLSA-N	385.277	4.542	0	1	GJAF	
COC(=O)c1cc2[nH]c([C@H](Cc3ccccc3)c3ccccc3)nc2cc1OC	587956094	TXNVLIFCMKEKTD-GOSISDBHSA-N	386.451	4.733	0	1	GJAF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@H]2c1cnc(C(F)(F)F)s1	962697878	GVBXKNXDDYGECG-BMIGLBTASA-N	388.455	4.754	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(Cc2c(OC)cc(C)cc2OC)N1	962954111	XIDYIQSBONVBEG-VOIUYBSRSA-N	378.516	4.876	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@]31CCCOc2ccc(C(C)C)cc21	963049091	UYTASLIJTVJORE-VWLOTQADSA-N	388.511	4.929	0	1	GJAF	
COc1cc(OC)c2c(=O)c(C)c(-c3ccc(N4CCCCC4)cc3)[nH]c2c1	1772631679	JCLAYDBXNJLDNS-UHFFFAOYSA-N	378.472	4.511	0	1	GJAF	
Cc1cnc([C@@H](CC(=O)O)c2cc(Cl)cc(-c3ccncc3F)c2)s1	1772644133	VIVAYQFHBDRGGR-HNNXBMFYSA-N	376.840	4.913	0	1	GJAF	
CC/C=C(\C)C(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC	1857570460	MTHPMEJOMFERDO-OVCLIPMQSA-N	392.455	4.864	0	1	GJAF	
CO[C@@H]1CC(=O)[C@@H]2[C@H]3[C@H]4CC[C@]56CCC7(CCCC7)[C@H]5C=CC[C@](C4)([C@@]36C)[C@@]12O	2356321853	ZJEMKRWYRTVJBG-VRNDYFPJSA-N	396.571	4.674	0	1	GJAF	
COc1ccc2c(c1)N=C(c1ccc(N(C)C)cc1)N=C(c1cccs1)N2	6743745	YOBYMXBKXSWFFS-UHFFFAOYSA-N	376.485	4.773	0	1	GJAF	
CC(C)CCNC(=O)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1	8609860	FQIVNXSMZNJROY-UHFFFAOYSA-N	379.504	4.837	0	1	GJAF	
CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)c3ccccc3n2)cc1	45495034	KHDLZWDZNAKTKK-UHFFFAOYSA-N	390.472	4.515	0	1	GJAF	
FC(F)(F)c1cccc(CNc2nc(NCc3ccccc3)c3nc[nH]c3n2)c1	87722004	XPMGSXDSERHSBS-UHFFFAOYSA-N	398.392	4.596	0	1	GJAF	
CC(=O)C[C@H](C)CCc1cnc(Oc2ccc(OCc3ccccc3)nc2)nc1	96167499	HRCHOMRDSMGGRB-QGZVFWFLSA-N	391.471	4.791	0	1	GJAF	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2sccc2C)C2=C(O)CCCC2=N1	104690057	NGDJCRIOEASBNE-IBGZPJMESA-N	379.485	4.898	0	1	GJAF	
CC(=O)N[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(n5ccnc5)[C@@]4(C)CC[C@@H]32)C1	141921646	VGLKAQAEKHVBCA-HFWOUJIZSA-N	379.548	4.801	0	1	GJAF	
O=C(O)c1cccc(Cc2c(-c3ccccc3)nn3cc(C(F)(F)F)ccc23)n1	203413107	YGPITHSBBNGQPD-UHFFFAOYSA-N	397.356	4.704	0	1	GJAF	
COc1c(C)c(OC/C=C(/C)CCC=C(C)C)cc2c1C(=O)N(CCO)[C@@H]2C	208745834	IDKSCTLOZOTDPO-CFINBHSISA-N	387.520	4.584	0	1	GJAF	
COC(=O)c1nc2ccc(O)c3c2c(c1Cc1ccccc1)-c1ccccc1C3=O	586992016	MHDMQFCRXWAMNR-UHFFFAOYSA-N	395.414	4.529	0	1	GJAF	
Cc1ncsc1CCc1nc2cc(OCC(C)C)c(Br)cc2[nH]1	587027054	NMYLHKMJUMMORR-UHFFFAOYSA-N	394.338	4.910	0	1	GJAF	
N=c1cc2nc(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2c[nH]1	587069019	CMCZLARTEYDKHG-RMKNXTFCSA-N	376.847	4.773	0	1	GJAF	
COC(=O)c1ccc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2c1OC	587153527	TYNLJIMCSCFMDB-UHFFFAOYSA-N	376.387	4.831	0	1	GJAF	
CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3cc(Cl)cc(F)c3[nH]2)c1	587203310	KSMQDYNPPVMATQ-UHFFFAOYSA-N	388.830	4.872	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(C=COc3ccc(F)cc32)[C@@H]1c1ccc(F)cc1	587338664	ULYBKVOMEBJMSK-FYYLOGMGSA-N	392.357	4.831	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@](CC2CCCCC2)(C(=O)O)[C@@H]1c1ccc(F)cc1	587352657	NFIKCKDTJPSXGM-NFBKMPQASA-N	398.430	4.684	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CCc4c(OCc5ccccc5)cccc41)[C@@H](C2)C3=O	587443296	NTHXBJPRPYHGKR-HFZDXXHNSA-N	398.458	4.863	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccn1[C@@H](CC(C)C)C(=O)O)CC2=O	587472065	XHOLCDHSCAAJJH-FXAWDEMLSA-N	385.460	4.525	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cn([C@@H](C)C(=O)O)c3ccccc13)CC2=O	587474414	DNHNGXMCEXHVFC-YEJXKQKISA-N	393.439	4.652	0	1	GJAF	
O=C1C[C@@]2(CCOc3cc(Br)ccc32)Oc2c1ccc1c2CCCC1	587495004	AYVQXPVBUOXAPH-OAQYLSRUSA-N	399.284	4.971	0	1	GJAF	
CC(C)CS(=O)(=O)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587531178	IXCMPVWALBYFOA-QFIPXVFZSA-N	398.524	4.702	0	1	GJAF	
CCOC(=O)[C@@H](C)[C@@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3	587533190	UXKZOZUIBQOQSZ-JLCFBVMHSA-N	384.497	4.687	0	1	GJAF	
COc1cccc(Cl)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587692116	JVXSUCVJKQUOQL-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
COc1cc(Cl)ccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587696626	LPIDUEDUAJWAFY-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(C(F)(F)F)cc(F)cc3[nH]2)cc1	587787973	YMSWLQBAOQJTJI-CHWSQXEVSA-N	378.325	4.664	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncc(-c3ccccc3)[nH]2)N1	587791960	NHTIEGFIJFDRAP-BBATYDOGSA-N	386.268	4.602	0	1	GJAF	
Cc1ccc(C)c(NC(=O)CCC(=O)n2nc3cc2Oc2ccc(F)cc2-3)c1	587873560	HLPFJOCPGDCZNZ-UHFFFAOYSA-N	379.391	4.471	0	1	GJAF	
COc1ccc(/C=C/Cc2nc3cc(C)c(Br)cc3[nH]2)c(OC)c1	587929780	QADOQMRFGKTWGK-SNAWJCMRSA-N	387.277	4.907	0	1	GJAF	
Cc1ccccc1C(C)(C)c1nc2cccc(I)c2[nH]1	587955914	WMUAUGWCQKSDPU-UHFFFAOYSA-N	376.241	4.802	0	1	GJAF	
CCO[C@H](C(=O)N=c1cc[nH]c2ccccc12)c1cc(Cl)ccc1Cl	653774582	SNGLSCSTCVTTFE-SFHVURJKSA-N	375.255	4.680	0	1	GJAF	
COc1cc2c(cc1OC)[C@](C)(Cc1ccc(F)cc1Cl)N(C)[C@@H](C)C2	962637440	WWLCCXHMJXFRKH-ZSEKCTLFSA-N	377.887	4.831	0	1	GJAF	
CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Cc3cccnc3)c2cn1	1772644769	QOVVLMSONAAZQW-UHFFFAOYSA-N	397.482	4.732	0	1	GJAF	
CCCCN(CC)c1nc(C)nc2c1sc(=N)n2-c1c(C)cc(C)cc1C	1857750321	WOWDTPMKMJMTLC-UHFFFAOYSA-N	383.565	4.822	0	1	GJAF	
CC(C)CNC(=O)C=C[C@@H]1[C@H](c2ccc3c(c2)OCO3)C=C[C@H]2CCCC[C@H]21	2356547027	VXTOCKHOCRYKBS-PBASOCQRSA-N	381.516	4.820	0	1	GJAF	
COc1cc(F)ccc1-c1ccc2c(c1)N(CCc1ccccc1)C(=O)COC2	205210354	HMUQWMOLLBMONY-UHFFFAOYSA-N	391.442	4.607	0	3	GJAF	
O=C(c1ccc(F)cc1)C1CCN(CC[C@@H]2CCCc3ccccc3C2=O)CC1	13471632	KBEZSZDCVSAXFP-IBGZPJMESA-N	393.502	4.946	0	1	GJAF	
CCCC(=O)Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12	13489786	SLPMCBMOZLHBFA-UHFFFAOYSA-N	379.300	4.891	0	1	GJAF	
CC(C)(C)C(=O)Oc1ccc(C(O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1	26006170	MGQKCWLDTHTYCA-UHFFFAOYSA-N	384.472	4.671	0	1	GJAF	
Oc1cccc(C(=C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)c1	28762379	NCLCRHCSYXUPSM-UHFFFAOYSA-N	393.527	4.869	0	1	GJAF	
CC[C@H]1[C@H](C)C(=O)C[C@@]23CCN(CC4CCC4)[C@@H](Cc4ccc(OC)cc42)[C@H]13	29217215	QRFWDSLATKWFKE-BCXBVKLZSA-N	381.560	4.615	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C(=O)c5ccc[nH]5)CC[C@H]4[C@H]3CC[C@@H]12	34801321	OWMWQKPUPFZUNE-MQZSSLJOSA-N	382.548	4.677	0	1	GJAF	
CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(-c4ccccn4)cc32)CC1	64549169	QIEFWSCBWYBVOT-JOCHJYFZSA-N	387.552	4.744	0	1	GJAF	
CC1(C)C[C@H](O)C[C@@](C)(CNc2cncc(Oc3cccc4cccnc34)n2)C1	82068892	VUQFSCABFQEZOI-GAJHUEQPSA-N	392.503	4.806	0	1	GJAF	
C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccccc2)C1	82133176	TUDWFLHOGUYVBO-IAGOWNOFSA-N	378.520	4.616	0	1	GJAF	
CCCCCNc1ncnc2c1nc(-c1ccsc1)n2CC[C@H]1CCCN1C	82186478	AWEFJOGADJJYCP-QGZVFWFLSA-N	398.580	4.641	0	1	GJAF	
COc1cc(C(=O)c2c[nH]c(-c3csc4ccccc34)n2)cc(OC)c1OC	95556083	XWGWODDUGBFEMX-UHFFFAOYSA-N	394.452	4.548	0	1	GJAF	
CCOc1cccc(C2(N3CCN(Cc4ccccc4)CC3)[C@H]3CC(C)C[C@H]32)c1	96272390	SBNRJNNLQXJARV-FMLGTGLNSA-N	390.571	4.774	0	1	GJAF	
Cn1c(S(=O)(=O)Nc2ccccc2)nc(-c2ccccc2)c1-c1ccccc1	96914892	PRSZUMVXCXDVFD-UHFFFAOYSA-N	389.480	4.555	0	1	GJAF	
CCCCN(c1cc2ccccc2s1)S(=O)(=O)c1ccc(C(=O)O)cc1	115232274	XYNSQSCEDGGASI-UHFFFAOYSA-N	389.498	4.595	0	1	GJAF	
CCC(=O)[C@H]1[C@@H](c2ccc3c(C(C)=O)c(OC)ccc3c2)C[C@@H]2CC[C@@H]1N2C	169368314	CRYQFGVERCHAIU-GHCZAOPSSA-N	379.500	4.596	0	1	GJAF	
CC[C@H]1OCCC[C@@H]1c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1	586914105	UJXWMULBDVBAPM-WMLDXEAASA-N	397.450	4.905	0	1	GJAF	
N[C@@H](Cc1cccc(Br)c1)c1nc2cc(Cl)c(Cl)cc2[nH]1	586983347	BCGUNKFMEUDJFY-LBPRGKRZSA-N	385.092	4.875	0	1	GJAF	
COC(=O)c1cc2[nH]c(-c3nc(-c4ccc(C)cc4)sc3C)nc2cc1OC	587012522	KDPNLDRFYTXPTO-UHFFFAOYSA-N	393.468	4.765	0	1	GJAF	
Cc1nc2[nH]c(-c3cnc(Cc4ccccc4)s3)nc2cc1Br	587022712	VSLVICPGGNXSQG-UHFFFAOYSA-N	385.290	4.743	0	1	GJAF	
CC(C)Oc1ccc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c2c1	587029205	JXZVFAXENAHEPH-UHFFFAOYSA-N	389.484	4.872	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2cc(Cl)c(F)cc2[nH]1	587043751	URBOMPKCHBYAKE-AWEZNQCLSA-N	382.247	4.664	0	1	GJAF	
O=C(Nc1ccccc1Cl)c1nc2c(F)c(F)c(Br)cc2[nH]1	587060302	KQSZACQARPETQR-UHFFFAOYSA-N	386.583	4.509	0	1	GJAF	
CCOc1cc(/C=C/c2nc3cc(OC)cc(OC)c3[nH]2)ccc1OC(F)F	587130764	PYPWGIFBZCGHLN-SOFGYWHQSA-N	390.386	4.751	0	1	GJAF	
C[C@H](C(=O)O)c1c(-c2cccc(Br)c2)nc2cccc3c2c1CC3	587206827	ACKDAWSFSVHCIN-NSHDSACASA-N	382.257	4.951	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3cccc(F)c32)[C@@H]1c1ccc(F)cc1	587334948	NGQAKAJJODCNOM-FYYLOGMGSA-N	378.374	4.871	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CCC[C@H]1c1ccc(OC(C)C)cc1)[C@@H](C2)C3=O	587439150	JSPNWOIZYLVWQN-SKPFHBQLSA-N	378.468	4.936	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc(Br)ccc1N)CC2=O	587457868	OLZMZIZOCXAXMI-LJQANCHMSA-N	390.277	4.570	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1OC(F)(F)F)CC2=O	587464686	VZVCKNUXZIRJRC-INIZCTEOSA-N	382.334	4.655	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCC(CO)(c3ccccc3)CC1)CC2=O	587490167	QVGXOXJWELDESK-UHFFFAOYSA-N	380.484	4.553	0	1	GJAF	
CC1(C)CN(c2cccc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2)C1=O	587517621	RAMVJCBZEIWXJP-VWLOTQADSA-N	389.495	4.819	0	1	GJAF	
COC(=O)c1ccc2c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c2c1	587523843	IJEWVZRCMSNXDH-NRFANRHFSA-N	375.424	4.540	0	1	GJAF	
CCO[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@H]1Oc1ccccc1	587527262	ZZBPPALFHPMJTG-GMKZXUHWSA-N	378.468	4.526	0	1	GJAF	
Cc1cc(O)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl	587544790	NYSTVTBWGZDPGP-RXVVDRJESA-N	382.799	4.763	0	1	GJAF	
Cc1nn(-c2ccccc2)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587580708	IZWJDHCPJYNXKY-XUZZJYLKSA-N	398.418	4.589	0	1	GJAF	
COc1nc2ccccc2cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587587713	PKNCDOZVQZOODL-OFNKIYASSA-N	399.402	4.652	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(C)(C)C)nc2)N1	587773880	RVOBLTDPZTXLCB-ADLMAVQZSA-N	377.301	4.904	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc3ccccc3cn2)N1	587778964	PGJOZIOZZSBZKY-YUNKPMOVSA-N	385.280	4.934	0	1	GJAF	
COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1SC	587848732	XREIFBSYECAJJS-MLCYQJTMSA-N	396.325	4.942	0	1	GJAF	
COc1ccc2c(c1OC)[C@@H](c1cnc(-c3ccc(C)o3)s1)N(C)[C@@H](C)C2	962641006	XRNGNVOFOCCMJR-HXPMCKFVSA-N	384.501	4.695	0	1	GJAF	
CC(C)(C)C1CCC2(CC1)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21	962660197	GDGQKSNSPAUXKA-FSEIRDBJSA-N	380.532	4.765	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@@](c1ccco1)(c1ccc(C)cc1C)NCC3	963055602	JTDIJJBYQYWJKV-VWLOTQADSA-N	384.479	4.891	0	1	GJAF	
COc1cc2c(cc1C(=O)Oc1ccccc1)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C	1772651457	QBJMQYRBRSQIHQ-WRALFONMSA-N	394.511	4.915	0	1	GJAF	
CCN(Cc1ccccc1NC(C)=O)C(=O)Cn1c2ccccc2c2ccccc21	1857541889	MGLASNOCHKXHQN-UHFFFAOYSA-N	399.494	4.802	0	1	GJAF	
CC=CC=CC=CC=CC=C[C@@H](O)CC(=O)CC=C1CC=C(OC)[C@H](OC)C1	2356766296	VLQMECSYKKPDHY-ZJSXRUAMSA-N	384.516	4.763	0	1	GJAF	
CCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1	13557937	MYGOVZWZCLNDPY-UHFFFAOYSA-N	390.439	4.599	0	1	GJAF	
COC(=O)c1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1	14975868	WXNGKWCJSFHFSC-UHFFFAOYSA-N	397.515	4.719	0	1	GJAF	
COc1c(-c2ccc3cc(C)cc(OC)c3c2O)ccc2c1[C@H](C)N[C@@H](C)[C@H]2O	15121597	ZOHFADSZDMVMQC-FBJOKTGGSA-N	393.483	4.624	0	1	GJAF	biogenic
CCO[C@@H](Cc1ccc2oc(Cc3nc(-c4ccco4)oc3C)cc2c1)C(=O)O	27308104	HEPMSBCEPCUQMR-FQEVSTJZSA-N	395.411	4.612	0	1	GJAF	
COc1ccc(S(=O)(=O)c2ccc(C)nc2Nc2c(C)cc(C)cc2C)cc1	28570018	PAFQHFNIKWMXAS-UHFFFAOYSA-N	396.512	4.900	0	1	GJAF	
COc1ccc(/C=C/c2cc(OC)cc(OC)c2CNCc2ccco2)cc1	28653236	ZZHMRWFFUDMQEF-RMKNXTFCSA-N	379.456	4.766	0	1	GJAF	
CC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@@]2(C)C=C[C@@H](C(C)C)C[C@H]12	33645174	GCAXPYWXIWWHHT-WAAXPXDBSA-N	386.488	4.852	0	1	GJAF	in-man
COc1ccc(F)cc1-c1cc(N)c(O)c(C(=O)[C@@H]2CCc3ccccc32)c1	35070220	AHJXIVLCWQDTNS-QGZVFWFLSA-N	377.415	4.702	0	1	GJAF	
C[C@]1(C(=O)c2cn(CC3CCOCC3)c3ccccc23)CC(F)(F)C1(F)F	35878355	ACLHVQFTZBYNIH-GOSISDBHSA-N	383.385	4.931	0	1	GJAF	
CCc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1	64513136	MYTRTEZPNKENOK-UHFFFAOYSA-N	381.863	4.756	0	1	GJAF	
CSc1nc(NCc2ccccc2)c2cnn(C[C@@H](C)c3ccccc3)c2n1	72122845	KBYCOWGAFHHUTA-MRXNPFEDSA-N	389.528	4.964	0	1	GJAF	
COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(-c2ccc(C)cc2)c1	200002038	FYWDGTCQYYXZDY-UHFFFAOYSA-N	388.876	4.520	0	1	GJAF	
c1ccc2c(Nc3cc(C4CCC4)[nH]n3)nc(Nc3ccc4nc[nH]c4c3)nc2c1	222072661	DLCOOKRUECVLCI-UHFFFAOYSA-N	396.458	4.984	0	1	GJAF	in-vitro
COc1cccc([C@H]2OC(c3sc4ccccc4c3Cl)=NN2C(C)=O)c1	222262739	RZQKLTGNLPFAFE-LJQANCHMSA-N	386.860	4.802	0	1	GJAF	
COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(Cc1cccnc1)C2	473127369	BMLFWVCUWBTTCC-UHFFFAOYSA-N	380.875	4.805	0	1	GJAF	
Clc1ncnc2[nH]c(COc3ccc4ccccc4c3Br)nc12	587000045	DLOSSMARXWYUBU-UHFFFAOYSA-N	389.640	4.501	0	1	GJAF	
Sc1nnc(SCc2nc3cccc(OCc4ccccc4)c3[nH]2)s1	587025923	SPXRHORKDHNGML-UHFFFAOYSA-N	386.527	4.574	0	1	GJAF	
Clc1ccc2c(c1)C[C@H](c1nc3c(Cl)c(Br)cnc3[nH]1)O2	587080011	JVKNCJXFRRVSEO-SNVBAGLBSA-N	385.048	4.703	0	1	GJAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(C)cc(C)c2[nH]1	587111355	ATLHSLSZWADUKT-LJQANCHMSA-N	375.394	4.598	0	1	GJAF	
Fc1c(Br)cc2[nH]c(-c3ccc(OC(F)F)cc3)nc2c1F	587130495	LVUYWKQQQAOGBR-UHFFFAOYSA-N	375.119	4.872	0	1	GJAF	
COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cc(Cl)ncc3[nH]2)c1	587147765	ZLOJVKQGMYRTOB-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3cccc(I)c3[nH]2)c1F	587151700	IGAWVFMTLPHLLG-ZJUUUORDSA-N	396.178	4.717	0	1	GJAF	
COc1cccc(-c2cc(F)cc(-c3nc4cnc(C(F)(F)F)[nH]c-4n3)c2)c1	587159997	BDDJKPJRDNADMB-UHFFFAOYSA-N	388.324	4.805	0	1	GJAF	
COc1ccc(C)cc1NCCCc1nc2cc(Br)c(F)cc2[nH]1	587229122	PFSCVCFXQGXTOP-UHFFFAOYSA-N	392.272	4.826	0	1	GJAF	
Cc1cccc(NC(=O)Cc2nc3cccc(OCc4ccccc4)c3[nH]2)c1C	587239279	OTNNLTZFVYJQNW-UHFFFAOYSA-N	385.467	4.940	0	1	GJAF	
CC1(C)C[C@]2(CC[C@H]1C(=O)O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587347947	BSHMLTACRGPBIN-GWJPWWOOSA-N	398.430	4.540	0	1	GJAF	
COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Cl)c1OC(F)F	587384178	YHZFJRKJHAFDGK-AWEZNQCLSA-N	383.778	4.547	0	1	GJAF	
CCOC(=O)C[C@@]1(c2ccc3ccccc3c2)CC(=O)c2cc(C)cc(N)c2O1	587398252	DDGCKDRMDVBWTM-XMMPIXPASA-N	389.451	4.544	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(C(F)(F)C(F)(F)F)[C@@H](C2)C3=O	587422904	VYCTWDBWDIBZGW-SUMWQHHRSA-N	384.300	4.536	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(O)cc1C(F)(F)F)CC2=O	587460959	LIFCHUJXPSPSNX-LJQANCHMSA-N	380.362	4.950	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1c(C)[nH]c(C(=O)O)c1C(C)C)CC2=O	587486011	SKRXQRCIVSUZTJ-JOCHJYFZSA-N	385.460	4.683	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2ncc(Cl)cc12	587552331	QGRADWXIPFRPQT-XLIONFOSSA-N	392.798	4.625	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(C(F)(F)F)N1	587710536	SEZUNKSXZCBSCP-HWPZZCPQSA-N	388.202	4.928	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3cc(F)ccc3[nH]2)N1	587729301	GUSOIBFROPHUFE-YYSFKGJASA-N	377.232	4.832	0	1	GJAF	
Cc1cc(F)cc2c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)n[nH]c12	587737349	ZJHIMFOHHRKJNE-NIVTXAMTSA-N	392.247	4.536	0	1	GJAF	
CCCn1nc(C2CC2)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587763277	IUCQECHJIFJZKA-NSPYISDASA-N	392.316	4.696	0	1	GJAF	
CC(C)C[C@]1(c2ccccn2)N[C@H](C)Cc2cc(Br)c(F)cc21	587772486	NZIRZKDACWLHQL-YJYMSZOUSA-N	377.301	4.807	0	1	GJAF	
CCOc1ccccc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587799063	AASBKQGAFVWBQE-CWTRNNRKSA-N	378.285	4.785	0	1	GJAF	
COc1cccc2c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c[nH]c12	587803963	QHJRFPUWDCXZIU-DGIBIBHMSA-N	389.268	4.702	0	1	GJAF	
CCC1(CC)[C@H](OC)[C@H](C)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587812970	SSGLMLUSFZNBRC-DRBDTANFSA-N	384.333	4.789	0	1	GJAF	
CCc1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587823575	VEBXMMLNIXAGJZ-JEOXALJRSA-N	378.285	4.654	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4c(F)cnc(Cl)c4[nH]3)c(O)c2)cc1OC	587928177	ZLYZAUNTAYWSMS-UHFFFAOYSA-N	399.809	4.807	0	1	GJAF	
CCC[C@@]1(c2ncco2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963816934	IFSBVYPGRVTBEU-XMMPIXPASA-N	387.483	4.924	0	1	GJAF	
CC1(C)OC(=O)C2=C(C[C@@H](CCc3ccccc3)O[C@H]2c2ccc(F)cc2)O1	199365769	IRVSUOZXLIPKPU-NQIIRXRSSA-N	382.431	4.852	0	3	GJAF	
O=C1NC(=O)N(Cc2cccc(Cl)c2)CCCN1Cc1cccc(Cl)c1	13652005	NUZRDHUMCCZRKL-UHFFFAOYSA-N	392.286	4.531	0	1	GJAF	
CO[C@@H](Cc1ccc2oc(Cc3nc(-c4ccccc4)oc3C)cc2c1)C(=O)O	27300819	CFXWUQLFKPBUFQ-NRFANRHFSA-N	391.423	4.629	0	1	GJAF	
O=C1Nc2c(ncn2Cc2ccccc2)[C@H](C(F)(F)F)N1Cc1ccccc1	27640941	WTFNDODRCHYDGZ-QGZVFWFLSA-N	386.377	4.583	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)no1	49033224	MAMKLAWALATLAJ-UHFFFAOYSA-N	392.459	4.797	0	1	GJAF	
Cc1cccc(-c2noc([C@H]3CCCCN3C(=O)c3ccc(F)c(F)c3)n2)c1	71332320	MUEYHASFHPHDEC-GOSISDBHSA-N	383.398	4.691	0	1	GJAF	
COc1ccccc1N1CCN([C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1	72186492	DCIWNBRALFUQIM-QHCPKHFHSA-N	393.918	4.655	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2ccccc2F)n1	82150548	RSTMWNUQQSBDGD-OXJNMPFZSA-N	398.526	4.683	0	1	GJAF	
CCCc1c(C(=O)NCCc2ccc(N(C)C)cc2)[nH]c2ccc(Cl)cc12	169312081	QWSZWWIIFSQZII-UHFFFAOYSA-N	383.923	4.812	0	1	GJAF	
COc1cccc(N[C@H](C(=O)c2c[nH]c3ccccc23)c2cc3ccccn3n2)c1	218308471	JIOIRQGEGSCDIX-QHCPKHFHSA-N	396.450	4.860	0	1	GJAF	
COc1cc(O)c(-c2ccc(O)c3c(OC)cc(C)cc23)c2c1C(C)=N[C@@H](C)C2	238781635	LHRYTRIXHHUCIK-ZDUSSCGKSA-N	391.467	4.997	0	1	GJAF	
C[C@]1(c2nc3ccccc3[nH]2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348770	SGLVKLZWIBDBCA-OFNKIYASSA-N	388.398	4.682	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(-c3ccc(C)c(C)c3)nc3ncccn13)O2	587393831	NSAXIRSFUKMWOY-HXUWFJFHSA-N	398.466	4.610	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CCN(c3cccc(C)c3C)CC1)CC2=O	587474505	HPWNZMSIKCFEGG-UHFFFAOYSA-N	379.500	4.966	0	1	GJAF	
CC(C)(C)C(=O)Nc1ncccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587511420	KKCOPEOMDZASBP-LJQANCHMSA-N	378.472	4.652	0	1	GJAF	
CC1=C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CC(=O)N1Cc1ccccc1	587517660	RSEJLIYDFAITBD-RUZDIDTESA-N	387.479	4.606	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2nccc(Cl)c12	587551908	LCLJEWMDFCXQTP-PXNSSMCTSA-N	392.798	4.625	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Cl)cnc1Cl	587554944	YPNLLJCLVBXVMC-QAPCUYQASA-N	388.206	4.797	0	1	GJAF	
Cc1ccc(C)c2c1OCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587613486	YEIFSHHIVKZOGD-YKSBVNFPSA-N	388.419	4.649	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc3ncsc23)N1	587856869	JHGNXOXILAUQAP-XXFAHNHDSA-N	377.282	4.822	0	1	GJAF	
CCO[C@@H]1C[C@@]2(NC3(CC3)Cc3ccc(Br)cc32)C12CCCC2	961325825	QCFXMWNSIIKGSH-XLIONFOSSA-N	376.338	4.692	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@](c1ccccc1)(c1ccc(C(F)(F)F)cc1)NCC2	962919578	PXIMBEIVEYJFED-QFIPXVFZSA-N	399.460	5.000	0	1	GJAF	
CCC[C@]1(C2CCCC2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962928359	XXDLGPXKBLXGLC-LADGPHEKSA-N	395.499	4.969	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@H]2[C@H]1CCc2[nH]c3ccc(F)cc3c2C1	963640593	WNUIMYYHDYSCLG-XACMVJRISA-N	394.490	4.705	0	1	GJAF	
CCC(C)(C)c1ccc(OCCCCN2CCN(c3ccncc3)CC2)cc1	1857748362	CRVIWDXBTBQGJM-UHFFFAOYSA-N	381.564	4.750	0	1	GJAF	
COc1ccc(-c2noc(C)c2C(=O)NCc2ccc(C(C)(C)C)cc2)cc1	774131	DVYDNRXTLJNTLE-UHFFFAOYSA-N	378.472	4.886	0	1	GJAF	
Cc1nc(C)c(NC(=O)N2CCCC[C@H]2C)cc1NC(=O)N1CCCC[C@@H]1C	6804276	XHMHYPBJSYKZIF-GASCZTMLSA-N	387.528	4.511	0	1	GJAF	
COc1cc2c3c(c1OC)Cc1ccccc1C[C@@H]3N(Cc1ccccc1)CC2	29041760	JFSITZSZKVIEHK-QHCPKHFHSA-N	385.507	4.950	0	1	GJAF	
O=C(O)[C@@H]1CCCN1CCOc1cc(Cl)ccc1Sc1cccc(F)c1	36143388	SDQBDJLRIAKRKZ-INIZCTEOSA-N	395.883	4.558	0	1	GJAF	
O=S(=O)(c1ccc(Cl)cc1)N1N=C2CCCC[C@H]2[C@@H]1c1ccc(F)cc1	43019409	JRVPXZXUVWFKBZ-MJGOQNOKSA-N	392.883	4.771	0	1	GJAF	
CC(=O)Nc1nc2ccc(-c3ccnc(OCc4ccc(C)cc4)n3)cc2s1	71319000	FFNFGYPPTTUIDR-UHFFFAOYSA-N	390.468	4.599	0	1	GJAF	
Cc1cccc(-c2nc(N3CCC(C)CC3)ncc2C(=O)N2CCC(C)CC2)c1	82146668	YMTBRNYWPVBUPN-UHFFFAOYSA-N	392.547	4.560	0	1	GJAF	
CCCCNc1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2ccccc2F)n1	82150751	DEZHUBLOJXKFAH-DNVCBOLYSA-N	384.499	4.803	0	1	GJAF	
Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1N1CC[C@@H](N2CCC[C@@H]2C)C1	96929249	JMOHPUIWSVPCPK-LAUBAEHRSA-N	397.950	4.964	0	1	GJAF	
COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2ccccc2F)cc1	101026027	LCIIRLMFWOLXDF-JRCXZWNCSA-N	377.459	4.532	0	1	GJAF	
COc1ccc(CN(Cc2ccc(Br)cc2)c2cccnc2)cc1O	103278779	OVPDTCVYLDQCDR-UHFFFAOYSA-N	399.288	4.765	0	1	GJAF	
Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccc(Cl)cc4)c3C2)nc1	114997875	NAJWMPSVESSMGN-OAHLLOKOSA-N	379.895	4.569	0	1	GJAF	
Cc1nc(C(C)(C)NC(=O)c2ccc(C3CC3)c(-c3cccc(Cl)c3)n2)no1	206695514	CKPUXEJDRFNBFQ-UHFFFAOYSA-N	396.878	4.636	0	1	GJAF	
C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc5ccccc5[nH]4)c3n2)c1	220999016	VLGNIXMNEJONBN-UHFFFAOYSA-N	379.423	4.898	0	1	GJAF	
CC(C)(SCC(=O)O)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1	586958965	JHXCZVCVXVWRPD-UHFFFAOYSA-N	383.498	4.893	0	1	GJAF	
Cc1ccc2c(ccc3nc(Cc4csc(NC(=O)OC(C)(C)C)n4)[nH]c32)n1	587020073	FJYWHRCTTHHLOI-UHFFFAOYSA-N	395.488	4.814	0	1	GJAF	
Cc1ccc2c(ccc3[nH]c(-c4ncc(NC(=O)OC(C)(C)C)s4)nc32)n1	587023665	SVAYTBJEQDUODN-UHFFFAOYSA-N	381.461	4.890	0	1	GJAF	
COc1cc(/C=C/c2nc3cc(N)c(N)cc3[nH]2)cc(Cl)c1OCC(C)C	587047264	VMPUUBFUOJLCBC-SNAWJCMRSA-N	386.883	4.595	0	1	GJAF	
COC(=O)c1cc(-c2nc3cccc4c3c(c2C)-c2ccccc2C4=O)cn1C	587105029	LRUWZHGRGCKGPK-UHFFFAOYSA-N	382.419	4.547	0	1	GJAF	
Fc1ccc(-n2nnc(-c3nc4cc(Cl)c(Cl)nc4[nH]3)c2C2CC2)cc1	587167639	APWLTBHSCILIQR-UHFFFAOYSA-N	389.221	4.529	0	1	GJAF	
C[C@]1(c2ccc(O)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331936	KOFIYLJGMFNZBQ-RBBKRZOGSA-N	382.362	4.650	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@](c2ccccn2)(C2CC2)[C@H]1c1ccc(F)cc1	587334497	FFYNKODBEAKPAD-GMAHTHKFSA-N	375.399	4.591	0	1	GJAF	
CCCCC[C@@H](C(=O)OCC)[C@@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	587486013	XTEOQUYNUGSHJU-HTAPYJJXSA-N	376.493	4.828	0	1	GJAF	
COC(=O)c1ccc2c(c1)CCCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587522757	HOISIIPXLIQDBP-VWLOTQADSA-N	390.479	4.939	0	1	GJAF	
CC[C@@]1(c2cccc(F)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587566790	BDNBDROBPARCQA-GCJKJVERSA-N	382.362	4.938	0	1	GJAF	
C[C@@H]1CCc2nc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)sc2C1	587616564	DVIHZDDKBKHHRC-ICNNEYJISA-N	393.464	4.676	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(O)c(Cl)c2)N1	587693261	JBPDVTRLSPQXSV-HUTHGQBESA-N	384.676	4.745	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)nc3ccccn23)N1	587705129	LTOXFCLHRUZURT-PSLIRLAXSA-N	394.675	4.513	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C(F)(F)C(F)(F)F)N1	587710875	UVESMSMAIXKWBI-UPONEAKYSA-N	376.138	4.535	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnccc2C(F)(F)F)N1	587711618	LLWZUTOJYIORHJ-AYVTZFPOSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(C)(C)C)nc2)N1	587773881	RVOBLTDPZTXLCB-BBATYDOGSA-N	377.301	4.904	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCNc3ccccc32)N1	587789940	CBCZPECJQBOQEW-CWTRNNRKSA-N	375.285	4.572	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1cccc(F)c1	587865338	VGMHWANHQSBSIU-UHFFFAOYSA-N	392.352	4.990	0	1	GJAF	
COc1cc(O)cc(-c2cccc(-c3nc4cc5c(cc4[nH]3)OCCCO5)c2)c1	587931283	GRPWRDISQMEHEX-UHFFFAOYSA-N	388.423	4.772	0	1	GJAF	
CC(C)CN1[C@@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C	653721445	ZQKFNPVWSXKPCE-LZMFZKJZSA-N	379.500	4.872	0	1	GJAF	
Cc1sc2c(c1C)CCN[C@@]2(C(=O)c1ccc(F)cc1)c1ccc(F)cc1	963004291	BSZWVZKLULQDNN-JOCHJYFZSA-N	383.463	4.915	0	1	GJAF	
C[C@@]1(c2cccc(C=CC(=O)Nc3ccc(Cl)cc3)c2)CCSC(=N)N1	1857627857	NFDMMLYHZFVISM-FQEVSTJZSA-N	385.920	4.868	0	1	GJAF	
COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3F)cc1)CC2	1857653604	KKNUQTDMJPBUTG-UHFFFAOYSA-N	393.458	4.774	0	1	GJAF	
CC1=CC[C@H]2[C@@]34OC(=O)C5=COC(C)(C)[C@H](C[C@@H]13)[C@]54CC1=C(C)[C@@H]3C[C@@H]3[C@@]12C	2356822223	FTFANYPHHGPNSJ-AGLBPCBCSA-N	378.512	4.940	0	1	GJAF	
COc1ccc2cc3c(N)c(C(=O)Nc4c(C)cccc4C)sc3nc2c1	977014	IRCJXLQYQKGAQQ-UHFFFAOYSA-N	377.469	4.909	0	1	GJAF	
COCCOc1cc(-c2cc3c(=O)[nH]c(C)nc3cc2C(C)C)ccc1Cl	13679448	VNQPMWHOGFTRSA-UHFFFAOYSA-N	386.879	4.701	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(OCc3ccccc3)cc2Cl)O1	29409237	DXBBUPDMVFEJNJ-WLBISTCBSA-N	393.266	4.652	0	1	GJAF	
Nc1nccn2c(C3CCC3)nc(-c3ccc(S[C@H]4CCCCO4)cc3)c12	96168082	VCRKTMCUNTVTSD-KRWDZBQOSA-N	380.517	4.865	0	1	GJAF	
O=C(C[C@@H]1COCC[C@H]1N1C[C@H]2C[C@H]2C1)c1ccc(C(F)(F)F)cc1C1CC1	96170664	XISHFUKUYNKPHT-UIVXKWKOSA-N	393.449	4.512	0	1	GJAF	
Fc1cccc(CN2[C@@H]3CNC[C@H]2[C@H]3c2ccc(/C=C/c3ccccc3)cc2)c1	100092902	YBYRNGXGFHZUDT-JSYBXRIDSA-N	384.498	4.936	0	1	GJAF	
COc1cc(C[C@@H]2CC(c3cccc4ccccc34)=NO2)ccc1OC(C)=O	103212099	JYNFMBPFIYFJFX-GOSISDBHSA-N	375.424	4.509	0	1	GJAF	
CC1=Nc2ncnn2[C@H](c2ccccc2Cl)/C1=C(/O)OCc1ccccc1	103541464	RBQBFYCJBAJKQU-LYHOESIGSA-N	380.835	4.613	0	1	GJAF	
Cn1nc(C(F)(F)F)cc1-c1cnc(NCc2c(F)cccc2F)cc1F	149827486	OOCSVMNMAALMAP-UHFFFAOYSA-N	386.299	4.530	0	1	GJAF	
COC(=O)[C@H]1c2c(n(C)c3ccccc23)[C@@H]2[C@@H]1c1ccccc1[C@@H](OC)[C@@H]2C	169342246	WTPSPZIZXKPPLJ-MYLPXPEWSA-N	375.468	4.653	0	1	GJAF	
Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1sc(F)cc12	215587501	IJZLCHVZOGIHOP-NSHDSACASA-N	382.460	4.625	0	1	GJAF	
O=C(CNCCc1ccccc1)N1CCc2ccccc2[C@@H]1C1CCCCC1	299838414	QLIYQYJFTCJXCV-VWLOTQADSA-N	376.544	4.525	0	1	GJAF	
Cc1cc(F)c2[nH]c(CSc3nncn3-c3ccc(C)c(Cl)c3)nc2c1	586968939	ZGMPCBMEKHXVKO-UHFFFAOYSA-N	387.871	4.845	0	1	GJAF	
FC(F)COc1cccc(-c2nc3c(OCc4ccccc4)cccc3[nH]2)n1	587124779	PAJPXMRDDAWBHL-UHFFFAOYSA-N	381.382	4.848	0	1	GJAF	
Fc1ccccc1[C@@H](Nc1ccccc1)c1nc2cc3c(cc2[nH]1)OCCO3	587151356	XKLYPEWPRQLZAS-OAQYLSRUSA-N	375.403	4.675	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(-c3cc(C)on3)c1C)CC2=O	587471225	OYBDRRRIPWSBQL-FQEVSTJZSA-N	380.444	4.755	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@@H](O)c1ccccc1)CC2=O	587487165	YWHQPNQVTXWRRZ-DQEYMECFSA-N	388.463	4.939	0	1	GJAF	
O=C1C[C@@H](c2cn(-c3ccc(F)c(Cl)c3)nn2)Oc2c1ccc1c2CCCC1	587503245	FZFYOPLEVAUPAS-FQEVSTJZSA-N	397.837	4.645	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2nccc-2c1Cl	587551472	FQDONHPVJOPAFC-UZLBHIALSA-N	392.798	4.576	0	1	GJAF	
Cc1nn(C(C)(C)C)c(C)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587578677	BBVDGKCNSJHBCI-SIKLNZKXSA-N	392.455	4.663	0	1	GJAF	
C[C@]1(CCOCc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587599487	XNFQIIVXWRERDZ-XUZZJYLKSA-N	390.435	4.719	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnc(-c2ccco2)s1	587612214	LASSTDUROKYXHW-PXNSSMCTSA-N	391.404	4.812	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CSCc3c(F)cccc32)N1	587737696	GNHYAOZJHKASMN-MGNBDDOMSA-N	396.300	4.752	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnn2C2CCCC2)N1	587758719	JBYNEOMZAIKJGY-VOJFVSQTSA-N	378.289	4.523	0	1	GJAF	
CCOc1c(OC)cccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587800593	GZJZKTDVCUZRRS-VOJFVSQTSA-N	394.284	4.619	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4ccc(C(C)=O)cc4[nH]3)c(O)c2)cc1OC	587927200	OYDNETUDRGZFCY-UHFFFAOYSA-N	388.423	4.822	0	1	GJAF	
Fc1ccc2c(c1)OCCC[C@@]21NC2(CC2)Cc2ccc(Br)cc21	961749100	LMALFXDEBQTUCS-HXUWFJFHSA-N	388.280	4.683	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@](c1cc(F)c(F)c(F)c1)(C1CCCC1)NCC2	962915093	TUAOTLVGPBCCJP-OAQYLSRUSA-N	377.454	4.540	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(Cc2c(OC)cc(C)cc2OC)N1	962954100	XIDYIQSBONVBEG-FYSMJZIKSA-N	378.516	4.876	0	1	GJAF	
Cc1ccc(C(=O)c2cc([C@H]3c4c(F)cccc4C[C@H]4CCCN43)n(C)c2)cc1	963100682	IUIXEODYQYGWGP-YKSBVNFPSA-N	388.486	4.814	0	1	GJAF	
COC(=O)Cc1ccc(O[C@@]2(C)CCN(Cc3csc4ccccc34)C2)cc1	61907274	AZWIYRTVGUXDGF-QHCPKHFHSA-N	395.524	4.660	0	3	GJAF	
CCN(CC)C(=O)c1cccc(-c2csc([C@](C)(O)c3cccc(F)c3)n2)c1	61928540	UZQLWVMQJIDAJP-JOCHJYFZSA-N	398.503	4.687	0	3	GJAF	
Cc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CCCCC1)CC(=O)N2	3660384	HDGNIYCSXKWRDE-QFIPXVFZSA-N	380.463	4.585	0	1	GJAF	
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)(C)[C@H](C)C3=O	6381563	WDHBIWQPZZNNPY-GFCCVEGCSA-N	382.456	4.920	0	1	GJAF	
CCOC(=O)[C@@H](C(C)C)N1C(=O)[C@H](C)S[C@H]1c1ccc(-c2ccccc2)cc1	26968722	LHUSIXKOKHBCOS-AQKFKSFVSA-N	397.540	4.904	0	1	GJAF	
CC(=O)Nc1cccc2c1Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2	28822271	IGGPXJWLDAFOIR-UHFFFAOYSA-N	381.435	4.979	0	1	GJAF	
COc1cc(C(=O)c2sc(-c3ccc(C)cc3)cc2N)cc(OC)c1OC	35065321	SUSDWDBUCMLXRY-UHFFFAOYSA-N	383.469	4.563	0	1	GJAF	
CCCC[C@@H](CC)OC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2	35907159	AARCKJCHDVEVDV-RQJZOYDLSA-N	378.557	4.547	0	1	GJAF	
CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)CCc2ccc(O)cc2)C1	40876872	JXSUENPMFRXOMR-KELGSRBJSA-N	386.532	4.780	0	1	GJAF	
Cc1ccc(C(=O)C2CCN(Cc3coc(-c4ccc(F)cc4)n3)CC2)cc1	54301928	ARXWBLYZCMLVPA-UHFFFAOYSA-N	378.447	4.884	0	1	GJAF	
Cc1cnc(-c2cnc(N3CCOCC3)nc2-c2ccc(-c3ccccc3)cc2)o1	82176630	NCWYGCAIUBEQFG-UHFFFAOYSA-N	398.466	4.611	0	1	GJAF	
Cc1ccc(-c2csc(N3CCC[C@H]3C(=O)NC3CCCCC3)n2)c(C)c1	82191993	LCFQYYPWPPNMSM-FQEVSTJZSA-N	383.561	4.845	0	1	GJAF	
Cc1ccc(-c2csc(N[C@@H](CC(C)C)C(=O)NCC(F)(F)F)n2)c(C)c1	82195322	MVPWIXVSOWYGRC-HNNXBMFYSA-N	399.482	4.932	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=C/C(=O)N1CCCC1	118922500	LCQXXXZADYOJBE-CBUFEOLLSA-N	383.576	4.859	0	1	GJAF	
CCN(Cc1ccc(OC)cc1)C(=O)c1nc(-c2ccccc2)c2ccccc2n1	169347402	RGUZIGVRRNBJDN-UHFFFAOYSA-N	397.478	4.968	0	1	GJAF	
CN(Cc1ccccc1)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1	205429434	VGPAOYWLWWOUAW-UHFFFAOYSA-N	387.414	4.771	0	1	GJAF	
CCCCN1C[C@H]2CC[C@@H](OCc3ccccc3)[C@H]1CN2Cc1ccccc1	261076683	BAWRLAUIQOALAY-UBFVSLLYSA-N	378.560	4.721	0	1	GJAF	
O=C(O)CSc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1	299835839	YENRXHUCHIMRDZ-UHFFFAOYSA-N	386.864	4.794	0	1	GJAF	
FC(F)(F)c1ccc2c(c1)nc1n2CCOc2ccc(Br)cc2-1	299869401	UQTKDBBEVOAFHV-UHFFFAOYSA-N	383.167	4.877	0	1	GJAF	
Cc1ccc([C@H](C)[C@@H](O)c2nc3c(Br)cnc(Cl)c3[nH]2)cc1	586885683	CSRGGXHJXSOPOP-LKFCYVNXSA-N	380.673	4.519	0	1	GJAF	
O[C@H]1C[C@H](c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c2ccccc21	586904864	WBWMLMULFNTNQN-FZMZJTMJSA-N	397.194	4.913	0	1	GJAF	
Clc1cc(Cl)c(Br)c(-c2nc3nc(Cl)c[nH]c-3n2)c1	586974692	GBLKQJMKBWLNDV-UHFFFAOYSA-N	378.444	4.694	0	1	GJAF	
Fc1c(F)c(F)c2[nH]c(-c3csc(-c4ncccc4Cl)n3)nc2c1F	587017892	SPSGYGXFENUKOJ-UHFFFAOYSA-N	384.745	4.958	0	1	GJAF	
Cc1nc2nc(-c3ccc(-c4nccs4)s3)[nH]c2cc1Br	587023876	QZLKFRHFGQWDJU-UHFFFAOYSA-N	377.292	4.881	0	1	GJAF	
COc1cnc(-c2nc3cc(Cl)c(OC(F)(F)F)cc3[nH]2)cc1Cl	587064145	BWJYIQXPNPMERC-UHFFFAOYSA-N	378.137	4.839	0	1	GJAF	
C[C@@H](NC(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)c1ccccc1	587104246	PBQDNMPGECLGIM-MRXNPFEDSA-N	392.458	4.866	0	1	GJAF	
O=c1c(-c2nc3cc(Cl)c(F)cc3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12	587171062	IBJHDLBYJACYKP-UHFFFAOYSA-N	389.764	4.950	0	1	GJAF	
Oc1ccc(Nc2cccc(-c3nc4c(Br)ccnc4[nH]3)c2)cc1	587242609	VOPYXLADPTZSIY-UHFFFAOYSA-N	381.233	4.837	0	1	GJAF	
C[C@@]1(c2cc(Cl)ccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328781	KCEBYXMZSVIAGV-CTNGQTDRSA-N	383.806	4.854	0	1	GJAF	
Nc1ccc2c(c1)CCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339484	UHRSSPQGYZCCTL-UPVQGACJSA-N	389.426	4.704	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@](c2cccnc2)(C2CC2)[C@@H]1c1ccc(F)cc1	587341775	XREHWGLGNIMQTP-GGAORHGYSA-N	375.399	4.591	0	1	GJAF	
CC/C=C/CCOC(=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587345190	FALDBLIPWORTTL-IOYBJFIQSA-N	398.430	4.548	0	1	GJAF	
C[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@@H]2CCCC[C@H]2N1	587351846	VLHKUMCRHNRHLU-GQIDVPGTSA-N	395.474	4.570	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(NC(=O)c3ccccc3)cc1)O2	587389176	JAMXRBJHAYCTEF-XMMPIXPASA-N	386.451	4.710	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccc5ocnc5c4)cc1)[C@@H](C2)C3=O	587436574	RNAQVOUUHWUFNL-UUOWRZLLSA-N	383.403	4.992	0	1	GJAF	
CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC1CCCC1	587442577	LWGLBMXCOVSMSZ-HOYKHHGWSA-N	394.467	4.904	0	1	GJAF	
O=C1C[C@@H](c2c(Cl)ncnc2N2CCCCC2)Oc2c1ccc1c2CCCC1	587497720	GGDMZUFRKCGBCS-SFHVURJKSA-N	397.906	4.706	0	1	GJAF	
O=C1C[C@@H](c2c[nH]c3cc(Br)ncc23)Oc2c1ccc1c2CCCC1	587498755	QCKBJIPXHHJOTB-SFHVURJKSA-N	397.272	4.911	0	1	GJAF	
C[C@@]1(CC(=O)NCc2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587504509	WRVDYNPTXSXSDU-QHCPKHFHSA-N	397.902	4.649	0	1	GJAF	
COC(=O)C[C@]1(c2c(C)cc(C)cc2C)CC(=O)c2ccc3c(c2O1)CCCC3	587527583	XTXWUBAEUJVDCW-VWLOTQADSA-N	392.495	4.914	0	1	GJAF	
Cc1cccc(CC[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1F	587567666	IPFRAZIVFPNFJF-QUCCMNQESA-N	378.399	4.803	0	1	GJAF	
COc1c(C)cccc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587598121	AQXQLCMCQIBKSI-XXBNENTESA-N	376.408	4.586	0	1	GJAF	
COc1ccc(F)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587714936	GOPZWKPSFLOHSI-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
FC(F)(F)C(F)(F)c1cc2nc(COC/C=C\c3ccccc3)[nH]c2cn1	587781021	ONWDAPPUCCURFI-DAXSKMNVSA-N	383.320	4.842	0	1	GJAF	
C[C@@H](CCCCC(=O)O)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587830639	VQBVJKVQESBZEN-VNBZBWLYSA-N	386.305	4.619	0	1	GJAF	
COc1cccc([C@]2(CC(=O)C(F)(F)Cl)NCCc3c2sc(C)c3C)c1	963010408	NZYHIOXOHLNIGM-SFHVURJKSA-N	399.890	4.554	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1ccn(-c2ccc(C)cc2C)c1	963638732	UPUFWUUARGONKX-OSPHWJPCSA-N	376.500	4.735	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@H]2[C@@H]1CCc2[nH]c3ccc(F)cc3c2C1	963640588	WNUIMYYHDYSCLG-LCHIKPRUSA-N	394.490	4.705	0	1	GJAF	
Cc1cccc(-c2cc(C)nc([C@@H]3CCN(C(=O)c4cc(C(C)C)[nH]n4)C3)c2)c1	1772586068	DWKIUDZFZWEOFL-LJQANCHMSA-N	388.515	4.842	0	1	GJAF	
CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(OCC3CC3)cc2Cl)nc1	1857643420	VZCGWUMVIRBBSB-XGACYXMMSA-N	386.879	4.854	0	1	GJAF	
Cn1c(-c2cccnc2)cc2c[nH]/c(=N\c3ccc(OC(F)(F)F)cc3)cc21	82078940	GBHURYUPTGWIEH-UHFFFAOYSA-N	384.361	4.699	0	3	GJAF	
CCc1c(C)nc(OC)c2c1[C@@H](c1cc(C)cc(C)c1)O[C@@](O)(C(C)(C)C)N2	5847305	QGDDQFVRRMNWMY-OFNKIYASSA-N	384.520	4.802	0	1	GJAF	
C=C1C(=O)O[C@@H](CCCCCCCCCCCCCCC(=O)O)[C@@H]1C(=O)O	14681306	PTTUQKOUOVOPCI-PKOBYXMFSA-N	382.497	4.715	0	1	GJAF	biogenic
Cc1ccc(C(=O)N2CSC[C@H]2c2nc(-c3cccc(Cl)c3)no2)s1	34886874	AUSNSOZGIUAIGQ-ZDUSSCGKSA-N	391.905	4.648	0	1	GJAF	
CC(C)Oc1cccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2CCN)c1	49803694	MSLQGLFYYFSOHT-QFIPXVFZSA-N	383.923	4.515	0	1	GJAF	
COCCn1c(C)c(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c2cccc(OC)c21	95607043	RGLUCTFRNHDAOB-LZGLPUDESA-N	398.547	4.549	0	1	GJAF	
Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(Cl)c5)c4)c3c2)cn1	96282974	AODVBYYJEPEEKR-UHFFFAOYSA-N	388.862	4.529	0	1	GJAF	
CCC/C=C1\OC(=O)C2=C[C@@H]3CC[C@@]21[C@]1(OC(=O)C2=C1CCC=C2)[C@@H]3CCC	105429249	DZMFTLLDUYBHLI-SSYWTAOGSA-N	380.484	4.922	0	1	GJAF	
O=[S@@](Cc1nc2c(F)cnc(Cl)c2[nH]1)C(c1ccccc1)c1ccccc1	586958215	FDCAAFUERLNWGG-MHZLTWQESA-N	399.878	4.789	0	1	GJAF	
Cc1ccc(NC(=O)CSCCc2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1	586970125	GTBUGCXVBAKACS-UHFFFAOYSA-N	395.862	4.717	0	1	GJAF	
COC(=O)c1ccnc2nc(-c3c(-n4cccc4)sc4c3[C@H](C)CCC4)[nH]c12	587031173	PEPZOWGIIOAXPC-GFCCVEGCSA-N	392.484	4.704	0	1	GJAF	
CC(=O)c1ccc(-c2cc(-c3nc4cc5nc(O)[nH]c5cc4[nH]3)ccc2F)cc1	587139564	PIFVZZCXJBTDMB-UHFFFAOYSA-N	386.386	4.821	0	1	GJAF	
COc1ccc(C(=O)c2ccccc2-c2nc3cc(Cl)ncc3[nH]2)cc1F	587143640	CJAQPXRSBNRGFG-UHFFFAOYSA-N	381.794	4.657	0	1	GJAF	
NC(=O)c1cccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12	587159948	ZDISNNKDERLHMS-LJQANCHMSA-N	395.821	4.623	0	1	GJAF	
CNC(=O)c1cccc(-c2cccc(Cc3nc4cnc5ccccc5c4[nH]3)c2)c1	587236539	XKWOTNNLFLPJSA-UHFFFAOYSA-N	392.462	4.729	0	1	GJAF	
CCc1ccc(-c2csc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)n2)cc1	587453214	WCUFPOXNOXBRFB-IIBYNOLFSA-N	377.465	4.870	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(NC(=O)C(F)(F)F)c1)CC2=O	587459445	COGXXJAOEUWOTI-QGZVFWFLSA-N	393.361	4.552	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)([C@H]1CCN(Cc3ccccc3)C1)CC2=O	587481959	YHMMHFAEKZIPQX-UUOWRZLLSA-N	379.500	4.591	0	1	GJAF	
O=C1C[C@@H](c2cccn2-c2ccc3c(c2)OCO3)Oc2c1ccc1c2CCCC1	587513891	VDEBWXXOLOUGNU-QFIPXVFZSA-N	387.435	4.791	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2cc(Cl)cnc2o1	587552769	SKUIMDTZCGUZGQ-PXNSSMCTSA-N	393.782	4.890	0	1	GJAF	
Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnn1C(C)(C)C	587580823	JJJUXOQZHMBIBB-WMZHIEFXSA-N	392.455	4.529	0	1	GJAF	
CC(C)C[C@H](CN(C)C)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587738805	DCJZLIHQEMJAQD-OHNRDTAOSA-N	385.365	4.562	0	1	GJAF	
CC(C)n1nc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C1CC1	587767379	YSMVLJIKIQTIOZ-NSPYISDASA-N	392.316	4.867	0	1	GJAF	
CCc1cc(OC)ccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587805392	DIJXPTWFXJKJJV-NSPYISDASA-N	378.285	4.783	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=N)c1ccnc(Cl)c1	587865373	XHLXGKWONSBSLT-UHFFFAOYSA-N	394.784	4.890	0	1	GJAF	
CC[C@]1(Cc2nc3c(C)c(Br)cnc3[nH]2)CC(=O)c2ccccc2C1	587959071	CBUKNGQNIORKLV-HXUWFJFHSA-N	398.304	4.797	0	1	GJAF	
CC1=C[C@H](CNC2CCN(C)CC2)[C@@H](C(C)C)C[C@H]1Cc1nc2ccccc2[nH]1	2356302093	LTTQDJIJRUAKOZ-TUNNFDKTSA-N	394.607	4.644	0	1	GJAF	
Cc1ccc(CN2CCCC[C@@H]2C(=O)Nc2ccc(Oc3cccnc3)cc2)o1	15074615	ZVJDSSCBPPZESO-JOCHJYFZSA-N	391.471	4.769	0	3	GJAF	
Cc1ccc2c(=O)n3c(nc2c1)[C@H](CC(C)C)NC(=O)c1cc2ccccc2cc1-3	61921318	JSSVERHIVVLSIQ-NRFANRHFSA-N	397.478	4.678	0	3	GJAF	
C[C@H]1[C@@H]2C[C@H]([C@H](OC(=O)Nc3cccc(C(F)(F)F)c3)C2)[C@H]2CCCCN12	203468519	MUSMNEGYBMMXHR-KISNFGTJSA-N	382.426	4.905	0	3	GJAF	
C[C@@]12C(=O)N(c3cccc4ccccc34)C(=O)N1CCc1c2[nH]c2ccccc12	2112338	UOMVDGKSDDEYDI-XMMPIXPASA-N	381.435	4.561	0	1	GJAF	biogenic
COc1cc2c(CC(=O)O)c(C)n(C(=O)c3ccc(Cl)cc3)c2cc1Cl	6733489	KSSRZUXSJXSLKY-UHFFFAOYSA-N	392.238	4.581	0	1	GJAF	
COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(OC(C)=O)cc1)O2	15115063	MEVNIJPFUHFUKV-QFIPXVFZSA-N	380.440	4.836	0	1	GJAF	biogenic
O=c1[nH]c([C@H]2CCC[C@@H](N3CC=C(c4ccccc4)CC3)C2)nc2ccccc12	28954652	FSTPASBRYMQDSX-LEWJYISDSA-N	385.511	4.739	0	1	GJAF	
C[C@@H](Cc1ccc(OCc2ccccc2)cc1)Nc1nc2ccccc2c(=O)[nH]1	45192066	PQCHHTHUJUFNNZ-KRWDZBQOSA-N	385.467	4.545	0	1	GJAF	
CCCN(CCC)c1cc(N(C)c2ccc(OC)cc2Cl)nc2ccnn12	72119694	AIKJHLATPFIHMV-UHFFFAOYSA-N	387.915	4.786	0	1	GJAF	
CCN(CC)CCCOc1ccc(-c2nn(C(C)C)c(=O)c3ccsc23)cc1	72127596	FOFOCYNVIJYQJC-UHFFFAOYSA-N	399.560	4.817	0	1	GJAF	
NCCc1c[nH]c2ccc(OCCOc3ccc(Oc4ccccc4)cc3)cc12	95593730	LDAZHCQRCODCLG-UHFFFAOYSA-N	388.467	4.919	0	1	GJAF	
CCN(C)C(=O)c1ccc(N(c2ccccc2)[C@H]2C[C@@H]3CC[C@H](C2)N3C)cc1	100759845	XXYWMUQVIARGKN-NUNAXRQHSA-N	377.532	4.542	0	1	GJAF	
COc1ccc2c(c1)CCC[C@@H]2[C@H](C)NC[C@@H](O)c1cccc(C(F)(F)F)c1	169309914	FCDDINLKSATBEN-UQIDSAAFSA-N	393.449	4.846	0	1	GJAF	
O[C@@H]1C[C@@H](c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c2ccccc21	586903856	QOYVCRMOBNPPAO-ZWNOBZJWSA-N	397.194	4.913	0	1	GJAF	
COc1cc(OC)c2[nH]c(CSc3nccn3-c3ccc(C)cc3C)nc2c1	586966115	GCILNGUNBYPUMM-UHFFFAOYSA-N	394.500	4.675	0	1	GJAF	
COc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc(OC)c1O	586993258	WLMOOPUZCSXQGL-UHFFFAOYSA-N	399.402	4.542	0	1	GJAF	
CC1=C(c2ccc3nc(-c4cccc(-c5ccsc5)c4)[nH]c3c2)NNC(=O)C1	587027650	YUOZEGLHIIEFLK-UHFFFAOYSA-N	386.480	4.714	0	1	GJAF	
COc1cc(OC)c2[nH]c(-c3ccccc3Nc3ccccc3OC)nc2c1	587239904	BBTVMFOWXIWHRW-UHFFFAOYSA-N	375.428	4.999	0	1	GJAF	
CCc1cccnc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587335293	HCEBEKJNXCHSIR-NZQKXSOJSA-N	377.415	4.763	0	1	GJAF	
COc1c(F)cccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335445	QXUMSZVXJCFRQN-NFBKMPQASA-N	396.389	4.953	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3cc(F)ccc3C2)[C@H]1c1ccc(F)cc1	587340659	YOTLADJCMCTGKB-UPVQGACJSA-N	392.401	4.957	0	1	GJAF	
C[C@@]1(c2cccc3[nH]ncc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587346321	LYGBFGCOAIQUQG-GMAHTHKFSA-N	388.398	4.682	0	1	GJAF	
CC[C@@]1(c2ccc(OC(=O)C(C)(C)C)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587441018	DODIAIIQKVNKQU-KOSHJBKYSA-N	394.467	4.700	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(-n3cccn3)c(F)c1)CC2=O	587467988	VPRZKCYGXUFYEA-QFIPXVFZSA-N	380.419	4.550	0	1	GJAF	
Cc1nn(-c2ccccn2)c(Cl)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587499647	MBOWOFOECKQVMX-SFHVURJKSA-N	393.874	4.814	0	1	GJAF	
C[C@]1(c2c(F)cccc2-n2cccn2)CC(=O)c2ccc3c(c2O1)CCCC3	587502471	DWSQGDBIPAIHBF-HSZRJFAPSA-N	376.431	4.771	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCNc1cc(Cl)ccc12	587551700	IQAVKJGTIMCXMN-UGKGYDQZSA-N	393.826	4.718	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CCc1cnc2ccccc2c1	587585459	DWWIZTMXVXACDZ-FYYLOGMGSA-N	397.430	4.903	0	1	GJAF	
CC(=O)Oc1c(-c2ccc(F)cc2)[nH]c2c1c(Br)cc1n[nH]cc12	587622242	GPOLULLKQYBXSE-UHFFFAOYSA-N	388.196	4.538	0	1	GJAF	
COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1Cl	587692248	KBLDYWMLTDGINJ-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(-c3ncccn3)c2)N1	587771791	DALZQKWLKOBLFC-BLVKFPJESA-N	398.279	4.669	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2-c2cncnc2)N1	587780081	YHGXEFQSJPAIBA-ODXCJYRJSA-N	398.279	4.669	0	1	GJAF	
COc1ccc2c(c1)CCC[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587809497	QPJKCCSJPDQDMQ-ODXCJYRJSA-N	390.296	4.711	0	1	GJAF	
COc1ccc(C[C@@H](C)c2nc3cccc(OC(F)(F)F)c3[nH]2)cc1OC	587926654	MTKBZLMWWJTYDP-LLVKDONJSA-N	380.366	4.825	0	1	GJAF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc(I)cnc2[nH]1	587950854	DKNNKGKQONJDHS-SUHUHFCYSA-N	399.276	4.609	0	1	GJAF	
Cc1c(F)ccc2c1[C@](c1cc(Cl)ccc1Cl)([C@H]1CCOC1)NCC2	962299572	OPAFTJWVQCBTLT-VBKZILBWSA-N	380.290	4.867	0	1	GJAF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@]2(c1ccccn1)c1cccs1	962713142	NVOJGMCJQKGDOM-OPAMFIHVSA-N	396.556	4.938	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@H]([C@H](c1ccccc1)c1ccc(F)cc1)NCC2	962932560	RKCLPMUEHIMLST-DNQXCXABSA-N	388.486	4.546	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(Cc2c(OC)cc(C)cc2OC)N1	962954108	XIDYIQSBONVBEG-UPCLLVRISA-N	378.516	4.876	0	1	GJAF	
C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)n1	1857631400	SXLHBXZCPKJTRT-UHFFFAOYSA-N	376.391	4.656	0	1	GJAF	
O=C(Nc1nc2ccccc2s1)c1ccc(OC(F)F)c(OCC2CC2)c1	1857639835	GYAJTVPZDIYAOY-UHFFFAOYSA-N	390.411	4.939	0	1	GJAF	
COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NCC(C)C)c(OC)c1	777180	RQGIMVISYHZCEI-UHFFFAOYSA-N	398.434	4.551	0	1	GJAF	
O=C(Cc1c(C(=O)O)[nH]c2ccccc12)Nc1ccc(Oc2ccccc2)cc1	4876239	RZRUCVJUVLNWSY-UHFFFAOYSA-N	386.407	4.840	0	1	GJAF	
CC1(C)CNC(=O)c2c1ccc1[nH]c(Nc3c(Cl)cccc3Cl)nc21	13475196	RUKBZYBYQIXMNG-UHFFFAOYSA-N	375.259	4.634	0	1	GJAF	
Cc1ccccc1-c1nnc2c3c(c(OCc4ccccn4)nn12)C1CCC3CC1	13610192	FDVMNGFCCNFSLC-UHFFFAOYSA-N	397.482	4.829	0	1	GJAF	
COc1cc(O)c2c(=O)cc(-c3cc(CC=C(C)C)c4c(c3)OCO4)oc2c1C	14761262	WIYCPTFPEMBDCR-UHFFFAOYSA-N	394.423	4.720	0	1	GJAF	biogenic
CC(C)C[C@@]1(c2ccccc2)CC(=O)[C@H](SCCc2ccccc2)C(=O)O1	17723320	RYLRESIIFNOTKO-GMAHTHKFSA-N	382.525	4.789	0	1	GJAF	
Clc1ccc([C@@]2(Cn3ccnc3)OC[C@H](c3ccccc3Cl)O2)cc1	28768351	BVUVNIZFPSAPMI-MOPGFXCFSA-N	375.255	4.831	0	1	GJAF	
O=c1cc(OCCCn2ccc3ccccc32)ccn1Cc1ccccc1Cl	29047915	VHZJTPXVMGCZDY-UHFFFAOYSA-N	392.886	4.974	0	1	GJAF	
CCOC(=O)c1ccc(-c2nn(Cc3cccc(OC)c3)c3ccccc23)cc1	29062796	STQXRKGLEXPQMH-UHFFFAOYSA-N	386.451	4.937	0	1	GJAF	
O=C(Cc1ccccc1)Nc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)cc1	29126669	AGJPMPHXZPASCX-KNQAVFIVSA-N	376.500	4.663	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	33820859	SWQLMNAURFIKGL-XMIYWWMASA-N	388.548	4.894	0	1	GJAF	
CC1=CC2=NC[C@H](C(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)CN2C=C1	43021774	GSEJDXHQSCQFEA-IBGZPJMESA-N	392.886	4.906	0	1	GJAF	
C[C@H]1CCCC[C@H]1NC(=O)c1cnc(N2CCCCC2)nc1-c1ccc(F)cc1	82136385	MEZDKIWHHQDXJT-OXJNMPFZSA-N	396.510	4.582	0	1	GJAF	
COc1ccc(C(=O)Sc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H](C3)[C@@H]2C)cc1	100795660	RYRZMIGHTQNOPF-VSUDMRMVSA-N	381.541	4.782	0	1	GJAF	
O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4ccccc4)c3)cccc12	101172020	BFFNYOMXUPGOIF-UHFFFAOYSA-N	383.447	4.964	0	1	GJAF	
COc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(Cl)c1	103235457	RFCNDOWPXBXSRE-UHFFFAOYSA-N	395.768	4.805	0	1	GJAF	
Clc1ccc2c(NCCCNc3cc(Cl)nc(Cl)n3)ccnc2c1	204931577	ZKDBBGROVKVHOQ-UHFFFAOYSA-N	382.682	4.899	0	1	GJAF	
Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cccc(-c2ccc(Cl)cc2)n1	261109943	HXNPIPXWXHPFIW-FQEVSTJZSA-N	394.858	4.656	0	1	GJAF	
O=S(=O)(Cc1ccccc1-c1nc2cccc(Cl)c2[nH]1)c1ccccc1	586922632	XQJMESVUBCRBDC-UHFFFAOYSA-N	382.872	4.857	0	1	GJAF	
N=c1[nH]c2c(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)cccc2s1	586994155	WSQZKJIRHQEHLH-UHFFFAOYSA-N	395.443	4.841	0	1	GJAF	
Cc1cc(Br)cc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c12	587091330	IIMAAFXAVRMBFE-UHFFFAOYSA-N	386.171	4.637	0	1	GJAF	
CCOc1ccccc1[C@@](N)(c1nc2ccc(OC(C)C)cc2[nH]1)C(F)(F)F	587091499	DUEDSCUJWKHLIB-LJQANCHMSA-N	393.409	4.513	0	1	GJAF	
CC(C)(C)OC(=O)[C@@H]1CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O	587105627	BNHFSIWZIYLBRW-CQSZACIVSA-N	385.463	4.893	0	1	GJAF	
Cc1ccc(S(=O)(=O)n2ccc(-c3nc4cccc5c4c(c3C)CC5)c2)cc1	587217524	XATJJKHIWQKYPF-UHFFFAOYSA-N	388.492	4.656	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c[nH]c3c(C)c(Br)ccc13)O2	587379010	ZKBVPIBKCRJFMH-KRWDZBQOSA-N	385.261	4.836	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(F)c(Br)c1)CC2=O	587465804	HPXHVDQFOYGRGH-QGZVFWFLSA-N	379.225	4.953	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCC=C(NNc3ccc(F)cc3)C1)CC2=O	587470212	FKGVMIVAKWYSTC-HSZRJFAPSA-N	396.462	4.872	0	1	GJAF	
COC(=O)C[C@]1(c2ccccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587509699	WEEPULRVENEIRB-QFIPXVFZSA-N	384.859	4.643	0	1	GJAF	
CC(C)(C)[C@@]1(c2ccc(N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587576796	IHCCKTIWOOXNRY-RDPSFJRHSA-N	389.451	4.878	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ncc[nH]1)C1CCCCC1	587586535	COYAXZXYUIMZGF-WMZHIEFXSA-N	390.439	4.553	0	1	GJAF	
CCc1ccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C(=O)C(F)(F)F)cc1	587649209	LPBBPFHIUDRPRI-UHFFFAOYSA-N	395.402	4.546	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3ccc(F)cc32)N1	587729939	IIVKLCRJNHPYRL-WYRIXSBYSA-N	378.260	4.841	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2csc(-c3ccco3)n2)N1	587852835	NMWIOWJGUZIAEJ-FVMDXXJSSA-N	393.281	4.928	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc2ccccc2n1	587862827	XTCFWIUTXYHLFR-UHFFFAOYSA-N	397.356	4.814	0	1	GJAF	
CCOC(=O)c1cc(OCC)n(-c2ccc(O)c(-c3ccccc3)c2)c1OCC	587925318	FNHRUYXCLFZMIK-UHFFFAOYSA-N	395.455	4.824	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cc(OC)c(OC)cc4[nH]3)cc2)cc1OC	587928310	CHRSSDGPBXAROH-UHFFFAOYSA-N	390.439	4.931	0	1	GJAF	
Cc1cc(O)ccc1[C@]1(C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962637718	PBTJSHSWSKLGTQ-BKMJKUGQSA-N	384.523	4.711	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1cccc(C(F)(F)F)c1F	963631386	DFIOPXUNYLVUKA-JEOXALJRSA-N	383.385	4.659	0	1	GJAF	
Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1	1772617981	SSZUHZABDOLUMK-GVKWWOCJSA-N	398.591	4.780	0	1	GJAF	
COc1ccc2[nH]cc(C(=O)CCN3CCC(Cc4ccc(F)cc4)CC3)c2c1	1772631069	JRPCOJUTCTYUEH-UHFFFAOYSA-N	394.490	4.843	0	1	GJAF	
COc1cc(N(CC2CC2)c2ccc(C)c(C)c2)ccc1C(=O)[C@H]1C[C@@H]1C(=O)O	1772643803	HYAQXBPDSJIQND-SFTDATJTSA-N	393.483	4.764	0	1	GJAF	
Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4ccc(F)c(F)c4)cc3)c12	1857747508	JGISZYJIPFCGCZ-UHFFFAOYSA-N	395.438	4.899	0	1	GJAF	
C[C@@H]1[C@@H]2CCCC(=O)N3CCC[C@@]23CC[C@H]1NC(=O)c1ccc(C(C)(C)C)cc1	205709068	VTGKDOXFZZVMKA-MTPHGBLSSA-N	396.575	4.674	0	3	GJAF	
CC1(C)C=C(n2ccccc2=O)c2cc(C(F)(F)C(F)(F)F)ccc2C1=O	604766	CMWGMFXKLPLMJK-UHFFFAOYSA-N	383.316	4.614	0	1	GJAF	
Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccco2)cc1	4230965	ADLKGVIGJUUSCD-UHFFFAOYSA-N	386.451	4.581	0	1	GJAF	
COc1ccc(/C=C2\CCCc3c2nc2ncnn2c3-c2ccc(OC)cc2)cc1	5526330	JHYOQGQZNOQVLW-NBVRZTHBSA-N	398.466	4.685	0	1	GJAF	
O=C1C[C@@H](CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21	12356225	UUWNMTNBWJAYKN-CYBMUJFWSA-N	384.476	4.653	0	1	GJAF	
Oc1ccc([C@H]2C[C@@H]2CN2CCN(c3ccc(Cl)cc3Cl)CC2)cc1	13814483	IUVVVNCAVCDQQI-CRAIPNDOSA-N	377.315	4.625	0	1	GJAF	
COc1cc2c(cc1O)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1	14975806	YGUUURKMKPALCH-UHFFFAOYSA-N	385.504	4.647	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@]1(C)C=C[C@H](C(C)C)C[C@@H]1C2	15210140	JXMFDZNLCLUMOF-JIQFQSSQSA-N	386.488	4.681	0	1	GJAF	biogenic
CCC[C@@H](CC(=O)O)c1c2c(c(O)c3c1O[C@@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2	33505345	JZWLSXINEVHWEP-AGIUHOORSA-N	388.460	4.535	0	1	GJAF	biogenic,in-vitro
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(Cc3ccccc3)n1-2	39246787	DWPZNZAUIXWVRE-UHFFFAOYSA-N	384.870	4.863	0	1	GJAF	
Cc1ccc(-n2c(=O)c3ccccc3n3c(-c4ccccc4Cl)nnc23)cc1	40395302	NAIXNYAJUCYADF-UHFFFAOYSA-N	386.842	4.662	0	1	GJAF	
CCn1c(Nc2ccccc2F)nc2cnc(Oc3c(F)cccc3F)nc21	40763439	TZXWFFPNYVBCKR-UHFFFAOYSA-N	385.349	4.799	0	1	GJAF	
COc1cc(OC)c2c(=O)cc(/C=C/c3ccc(OC(F)(F)F)cc3)oc2c1	42963792	WNQTZYDMPOLNBI-VMPITWQZSA-N	392.329	4.879	0	1	GJAF	
COc1ccccc1Oc1cc(NCc2ccc(C(F)(F)F)cc2)ncn1	82067604	BRJPQJXKZUAVPT-UHFFFAOYSA-N	375.350	4.908	0	1	GJAF	
Cc1ccc(N2CCc3ncnc(N[C@H](C)c4ccccc4Cl)c3C2)nc1	114997352	YCUDKFILFQRHLI-OAHLLOKOSA-N	379.895	4.569	0	1	GJAF	
CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)O)c3)cc12	117522545	UACLAKWHWHENCA-UHFFFAOYSA-N	389.382	4.964	0	1	GJAF	
CC1(C)OC(=O)N(c2ccc(-n3c(=O)[nH]c4ccccc43)cc2)[C@H]1c1ccccc1	147736087	LXVNBDLUCKUSSU-NRFANRHFSA-N	399.450	4.795	0	1	GJAF	
O=C1c2ccccc2C(=O)N1CCCCCCCCNCc1ccccc1F	299867143	XKDPNCLQBQTTEN-UHFFFAOYSA-N	382.479	4.552	0	1	GJAF	
Cc1ccc2nc(-c3ccc(NC(=O)N=c4cc(C(C)(C)C)o[nH]4)cc3)cn2c1	473104016	NXIATSYPZRLVAA-UHFFFAOYSA-N	389.459	4.661	0	1	GJAF	
N=c1[nH][nH]c2cccc(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)c12	473147503	FPQASQLLZBFDBE-UHFFFAOYSA-N	377.835	4.940	0	1	GJAF	
COc1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1	587025638	HXHQPXIWNTYAEH-BEVDRBHNSA-N	395.528	4.708	0	1	GJAF	
Fc1cc2[nH]c(CCc3nnc(-c4ccc(Cl)cc4)o3)nc2cc1Cl	587076596	MZRVELDGRWNXLM-UHFFFAOYSA-N	377.206	4.844	0	1	GJAF	
Cc1onc(-c2nc3ncc(Cl)cc3[nH]2)c1COc1ccc(Cl)cc1	587076903	ZNCSHQKBUNDJLA-UHFFFAOYSA-N	375.215	4.807	0	1	GJAF	
N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cccc(Br)c2[nH]1	587114589	UYEONXHRPXNXMS-LBPRGKRZSA-N	384.199	4.587	0	1	GJAF	
Fc1ccc(-c2cnn(Cc3nc4ccc(F)c(Br)c4[nH]3)c2)cc1	587165391	UHQSXELRCTWAQV-UHFFFAOYSA-N	389.203	4.515	0	1	GJAF	
CC(C)(C)c1cccc2nc(-c3cncc(I)c3)[nH]c12	587186085	ZUSCMNIJHYVCJH-UHFFFAOYSA-N	377.229	4.527	0	1	GJAF	
CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2ccc(C(C)(C)C)nc2[nH]1	587198897	VGSWWBYKKCFSKQ-UHFFFAOYSA-N	399.498	4.781	0	1	GJAF	
Nc1ccc2c(c1)CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587339481	UHRSSPQGYZCCTL-LADGPHEKSA-N	389.426	4.704	0	1	GJAF	
COc1cccc2c1CC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587354010	SSNNQTWOPCEUQJ-UPVQGACJSA-N	390.410	4.741	0	1	GJAF	
CCCCCC[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587355233	TYOGFZCRBCUFJI-SIKLNZKXSA-N	386.419	4.684	0	1	GJAF	
COc1ccc(C2(c3ccc(OC)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587402345	BVYHONZORUDTCR-UHFFFAOYSA-N	389.451	4.503	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3c(OC(=O)c4ccccc4)cccc31)O2	587403403	LTWNRYNTTQYNPP-VWLOTQADSA-N	399.446	4.603	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc(F)c(C(F)(F)F)c1F)[C@@H](C2)C3=O	587421363	PNGCCFHMOQXXGE-VOJFVSQTSA-N	384.300	4.655	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(C=COc4c(Cl)cc(Cl)cc41)[C@@H](C2)C3=O	587424372	YZORYPFRCYORAM-HXPMCKFVSA-N	375.207	4.551	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1sc(-c4ccc(F)cc4)nc1C)[C@@H](C2)C3=O	587429123	SQZJLJLDYKLUIW-KSFYIVLOSA-N	395.455	4.929	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(-c4ccccc4)nc4c(C)cccn14)[C@@H](C2)C3=O	587436923	VIVMEVSQQOBPSQ-MHECFPHRSA-N	396.446	4.807	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCCC(=O)OC)(c1ccccc1)CC2=O	587476252	ACKLZGOPVXTPKB-QHCPKHFHSA-N	382.456	4.549	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(Cc1ccc(OC)c(OC)c1C)CC2=O	587485019	XYWHZFPGNXDEAJ-HSZRJFAPSA-N	384.472	4.637	0	1	GJAF	
CC(C)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587508227	ACSIUEXLGLNUOY-UYAOXDASSA-N	387.520	4.839	0	1	GJAF	
CCOC(=O)C[C@@]1(Cc2cccc(C)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587522308	HCWNUYZPAOPNCX-RUZDIDTESA-N	392.495	4.774	0	1	GJAF	
CCOC(=O)c1c(N)sc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587530759	HHKZCNPPFRGXDI-QFIPXVFZSA-N	399.512	4.575	0	1	GJAF	
COc1ccc(F)cc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587734117	STTLWXIOZKRDSP-MLCYQJTMSA-N	382.248	4.534	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3ccc(F)cc3[nH]2)N1	587736613	WNRHDSVKQFBNOS-NIVTXAMTSA-N	377.232	4.832	0	1	GJAF	
CC(=O)Sc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587847963	VJJGQMSLRRUMEE-YPMLDQLKSA-N	394.309	4.850	0	1	GJAF	
COC(=O)[C@@H]1CCCc2ccccc2[C@@]12NCCc1cccc(-c3ccccc3)c12	962661777	DMBITRDVTNPJPM-RPLLCQBOSA-N	397.518	4.868	0	1	GJAF	
CC[C@]1(c2cc(Cl)ccc2Cl)NC[C@H]2CC(=O)N(C)c3cccc1c32	963014912	AYWCLMYVDYCCKD-ODXCJYRJSA-N	375.299	4.700	0	1	GJAF	
CN1CCc2c(Br)cccc2[C@@]1(CCCCCCC(=O)O)C1CC1	963270700	QTRDASRSHWJWSR-HXUWFJFHSA-N	394.353	4.968	0	1	GJAF	
CCCc1[nH]nc2c1[C@@H](c1cccc(OC)c1)c1c(nc3c(c1N)CCCC3)O2	1772627080	GIEZNLBWKVEIOM-GOSISDBHSA-N	390.487	4.513	0	1	GJAF	
CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)noc2C(F)(F)F)cc1	1857774320	XHFUUZQRUGVRGA-UHFFFAOYSA-N	385.338	4.570	0	1	GJAF	
COc1ccc(C(c2ccc(OC)c(OC)c2)[C@@H](C)[C@H](C)CCO)cc1OC	2356611967	PLIRGXSBVYCXHC-CVEARBPZSA-N	388.504	4.508	0	1	GJAF	
COc1ccccc1-c1cc(NC(C)=O)c2ncc(-c3cccc(C(C)=O)c3)n2c1	61905421	SKYHSPRIVHNWQR-UHFFFAOYSA-N	399.450	4.838	0	3	GJAF	
CCOC(=O)c1c(C)c(C)n(Cc2ccccc2)c1NC(=O)c1ccccc1	1047435	NSFFKDDXDZDHNC-UHFFFAOYSA-N	376.456	4.582	0	1	GJAF	
CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=N)CC[C@@H](C)C3	6489995	GJOHDNJVLPEYGS-CYBMUJFWSA-N	397.569	4.697	0	1	GJAF	
CC(C)(C)OC(=O)N1CCCN(c2c3c(nc4ccccc24)CCCCC3)CC1	13533633	MFJDOHKFSLIMLR-UHFFFAOYSA-N	395.547	4.951	0	1	GJAF	
CN1Cc2cc(F)ccc2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O	14977292	OTWGEMGSASXTCR-UHFFFAOYSA-N	386.555	4.736	0	1	GJAF	
CC1=C[C@H]2Oc3c(C=O)c(O)c(C(=O)CC(C)C)c(O)c3C[C@]2(C(C)C)CC1	15209997	QNRDYJXKJDDFMZ-JPYJTQIMSA-N	386.488	4.825	0	1	GJAF	biogenic
O=C(NCC1CCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F	28645345	JVVHLTXQSFRAFK-UHFFFAOYSA-N	398.816	4.812	0	1	GJAF	
NCCCCCN(C/C=C/c1ccccc1)C(=O)CCc1c[nH]c2ccccc12	28825919	XJNYXQJHWLBLTG-FMIVXFBMSA-N	389.543	4.772	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O	29466710	VGRCPALIWBYEPM-CSMGWFBZSA-N	384.516	4.702	0	1	GJAF	
CC[C@H]1[C@@H]2[C@H]3Cc4ccc(OC)cc4[C@@]2(CCN3CC2CCC2)CC(=O)[C@@H]1C	40670256	QRFWDSLATKWFKE-IHGXHBFRSA-N	381.560	4.615	0	1	GJAF	
COc1cccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c1	43073077	IKAZZNSWVQMULP-GFCCVEGCSA-N	389.480	4.669	0	1	GJAF	
CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cc(OC)ccc2c1=O	49066547	XVAHBICNDCRGHV-UHFFFAOYSA-N	392.238	4.687	0	1	GJAF	
CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3C)nc2c1	84688358	IMBFWYWYCCHQOY-UHFFFAOYSA-N	376.481	4.999	0	1	GJAF	
Brc1ccc(COc2ccc([C@@H](C3CC3)n3cncn3)cc2)cc1	96938140	HVOWCUZCZGOBHP-LJQANCHMSA-N	384.277	4.619	0	1	GJAF	
CCSc1nc(O)c2c(n1)N=C1CC(C)(C)CC(O)=C1[C@H]2c1ccccn1	100638189	YMXNGNZZYVHODW-OAHLLOKOSA-N	382.489	4.539	0	1	GJAF	
FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ncccn3)CC2)cc1	103303224	ZOLYPCMRQHGHCV-UHFFFAOYSA-N	399.420	4.698	0	1	GJAF	
CC(C)(C)c1nc2cc(NS(C)(=O)=O)ccc2n1CC1CCC(F)(F)CC1	114150907	AQFUOGOTSXTUFN-UHFFFAOYSA-N	399.507	4.531	0	1	GJAF	
CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CN=C4C=C(O)[C@@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@]12C	169370359	QSCGAVYHYGPGTM-SSBIQYRDSA-N	384.564	4.512	0	1	GJAF	
CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(Cl)cccc23)CC1	205034707	FJCNONNSYILBKJ-UHFFFAOYSA-N	387.955	4.653	0	1	GJAF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(Br)c(F)cc2[nH]1	586964073	UFMBIBTYTDDPCF-LBPRGKRZSA-N	397.273	4.512	0	1	GJAF	
CCN1C(=O)C[C@@H](c2nc3cnc4ccccc4c3[nH]2)[C@@H]1c1ccccc1Cl	587062127	TZQIHRWKHYFRJW-VFNWGFHPSA-N	390.874	4.842	0	1	GJAF	
Cc1cc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c2cc1Br	587076311	PCANXHRZPZIPMQ-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
CC(C)(C)OC(=O)N1CCc2c(nc3cccc4c3c2-c2ccccc2C4=O)C1	587105248	UUJPTXFFWUSVHR-UHFFFAOYSA-N	386.451	4.739	0	1	GJAF	
COc1cc(OC)c2[nH]c(CSCc3cccc(OC(F)(F)F)c3)nc2c1	587122893	NUZQAIFEAYFKLQ-UHFFFAOYSA-N	398.406	4.912	0	1	GJAF	
Cc1cc(Br)c(-c2nc3cc(Br)ncc3[nH]2)cc1F	587137810	MLEYJBTWVOMXFT-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
Cc1cc(C)c2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)nc2c1	587238095	ASSNTBCFNWBAOI-KFCXZAFISA-N	399.535	4.735	0	1	GJAF	
CC(=O)Nc1cccc(Cc2nc3cc(Br)cc(Cl)c3[nH]2)c1	587242166	IGVDPVHRKUXCOD-UHFFFAOYSA-N	378.657	4.528	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(OC4CCCC4)c1)[C@@H](C2)C3=O	587444019	RXSLXMDDMCBEGC-SBUREZEXSA-N	380.440	4.514	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)ccc1OC)CC2=O	587457575	KSBDNOLEPRBAFF-GOSISDBHSA-N	391.261	4.822	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc3cc(OCC)ccc3n1)CC2=O	587488004	GCMXYBZWDVUODH-QFIPXVFZSA-N	377.440	4.998	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2CC12CCOCC2	587491154	NIXUOLBLMISCAE-DEOSSOPVSA-N	378.468	4.558	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC[C@]2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3	587514384	OAHQGTNHDCSJSA-QHCPKHFHSA-N	385.504	4.690	0	1	GJAF	
CCOc1cc(F)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587566906	BUWOJBZSQKASDN-DENIHFKCSA-N	380.371	4.633	0	1	GJAF	
CCc1cc(OC)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587601217	ROIPUANGITXOJE-NFBKMPQASA-N	376.408	4.666	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2ncsc2c1	587615955	AINVCLRECIDPDO-WIYYLYMNSA-N	375.405	4.705	0	1	GJAF	
CCc1nc2c(s1)[C@@]1(CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587616115	BOMJMZUUERJWLO-AVRDEDQJSA-N	393.464	4.605	0	1	GJAF	
CCO/C=C/[C@]1(C(F)(F)Cl)N[C@H](C)Cc2ccc(F)c(Br)c21	587706141	OXBVFKUDZLJPTJ-GGKJVALKSA-N	398.650	4.700	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)c3cccnc23)N1	587737932	IGYDCNWGOBVYBO-GIGQVBGESA-N	389.243	4.899	0	1	GJAF	
Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n(C2CCCC2)n1	587764214	PCNCPJLFGRJWAA-NSPYISDASA-N	392.316	4.832	0	1	GJAF	
CCOC(=O)[C@H]1CC[C@H]([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1	587800743	YRSWRKYSHSKWGY-TVUHYWCHSA-N	398.316	4.533	0	1	GJAF	
COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1C	587805517	GGLASJQPWCQSKP-XTZNXHDOSA-N	394.284	4.537	0	1	GJAF	
CCO[C@@H]1C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C12CCCC2	587808413	GNQCPYNJMXKUKU-QHLBDZCJSA-N	382.317	4.687	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1ccc2ccccc2c1	587870511	LENQIQDPACYQJQ-UHFFFAOYSA-N	390.414	4.960	0	1	GJAF	
COc1ccc(C2(c3nc4cncc(Br)c4[nH]3)CC3(CCC3)C2)cc1	587936425	LCPWWMWAKQZRLG-UHFFFAOYSA-N	398.304	4.979	0	1	GJAF	
CCCC(=O)N1c2ccccc2CC[C@@H]1C(=O)Nc1ccccc1C(F)(F)F	653840688	ISHDJPUWBLLQOI-GOSISDBHSA-N	390.405	4.792	0	1	GJAF	
FC(F)(F)c1ccccc1CN1CCC2(CC1)NCCc1cccc(Cl)c12	963390068	FNGXTVQNOZFYKJ-UHFFFAOYSA-N	394.868	4.996	0	1	GJAF	
Cc1ccc(N2C(=O)[C@H](Oc3ccc(C=O)cc3)[C@@H]2c2ccc(Cl)cc2)cc1	1857607170	ZULIVGLWGZGOHG-FCHUYYIVSA-N	391.854	4.996	0	1	GJAF	
CCCC[C@@H]1C=C(C)[C@H](C[C@H](CCOC(=O)c2ccccc2)C(=O)OC)OC1	2356795311	LUZKBMDJOJYDFI-GIVPXCGWSA-N	388.504	4.564	0	1	GJAF	
O=C1[C@H](n2ccc3ccccc32)c2cccc(F)c2N1Cc1ccc(Cl)nc1	206027425	IADUXLSANGZIEQ-OAQYLSRUSA-N	391.833	4.965	0	3	GJAF	
Cc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1	3832265	QGIRAHZKAGRURU-UHFFFAOYSA-N	381.439	4.843	0	1	GJAF	
CC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1	13795618	GWFHOHKMCMFHTL-DEOSSOPVSA-N	380.447	4.962	0	1	GJAF	
COc1c(-c2ccc3cc(C)cc(OC)c3c2O)ccc2c1[C@H](C)N[C@H](C)[C@H]2O	15121595	ZOHFADSZDMVMQC-DJEJFTSGSA-N	393.483	4.624	0	1	GJAF	biogenic
Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1cccc(F)c1	26292318	VGHRHXPQBUFGBY-UHFFFAOYSA-N	398.503	4.712	0	1	GJAF	
O=C(c1ccccc1)c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1	28526572	PQPSOAUPOUUUCB-UHFFFAOYSA-N	392.458	4.928	0	1	GJAF	
O=C(c1cccs1)N1CCCc2ccc(OCCCN3CCCCC3)cc21	36188033	BHVDLFSBNZEXBT-UHFFFAOYSA-N	384.545	4.596	0	1	GJAF	
O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccc(OCc3ccccc3)cc2)[nH]1	40979972	GRPUDRZZQXJWLG-UHFFFAOYSA-N	394.434	4.559	0	1	GJAF	
Cc1ccccc1Cc1cc2c(Nc3ccc(Cl)cc3F)nc(N)nc2[nH]1	82151378	LOIKYXRIBVAKSH-UHFFFAOYSA-N	381.842	4.975	0	1	GJAF	
C[C@H]1CCCC[C@H]1Oc1cc(Cc2ccccc2)[nH]c(=O)c1Br	95587242	PRACLXQGVHQKOY-XJKSGUPXSA-N	376.294	4.686	0	1	GJAF	
CCN(C(=O)c1ccccc1OCc1ccccc1Cl)[C@H]1CCC[C@@H](N)C1	96286337	MEZSPRSWKZUORF-MSOLQXFVSA-N	386.923	4.651	0	1	GJAF	
O=c1oc2ccccc2c(O)c1-c1cccc(-c2c(O)c3ccccc3oc2=O)c1	103275175	TXMVCMOEFLTSFC-UHFFFAOYSA-N	398.370	4.645	0	1	GJAF	
CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H]2[C@H]1CC[C@H](/C(C)=C1/CCCC1(C)C)C2(C)C	140331199	KPMIZZYWCUSJAL-ZJRKXZSTSA-N	392.536	4.990	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1cccc(N2CCCC2)c1	167373010	JFFARQXXOPREQP-HXUWFJFHSA-N	394.515	4.558	0	1	GJAF	
CN(C(=O)c1ccc(Cl)cc1)[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	169322561	LRVGRGREYIMTGY-UWJYYQICSA-N	393.918	4.655	0	1	GJAF	
C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)O2	238750616	FCVCYWKXFNYBAT-JRZIEYMMSA-N	398.455	4.908	0	1	GJAF	
COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2ccc(F)cc2)cc1	253883989	QXBQXYGCASROIC-DGZNKJCMSA-N	377.459	4.532	0	1	GJAF	
CN1CC=CCCOc2cc(F)cc(c2)-c2ccnc(n2)Nc2cccc(c2)C1	254119888	MDPQZSCXKLJMQD-UHFFFAOYSA-N	390.462	4.797	0	1	GJAF	
Oc1ccc(C2(c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)CCOCC2)cc1	586912639	JHSWSCVUKPKCMO-UHFFFAOYSA-N	380.341	4.523	0	1	GJAF	
CCCCOC(=O)[C@@H]1CCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586989906	SEBWOUCCPBHZHA-MRXNPFEDSA-N	387.435	4.525	0	1	GJAF	
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(C(F)(F)F)cc2[nH]1	587078740	ATXLMZTWNHMOMV-CYBMUJFWSA-N	378.785	4.959	0	1	GJAF	
CC(C)Oc1ccc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c2c1	587081525	BMKYTUAZKYHICZ-UHFFFAOYSA-N	382.851	4.904	0	1	GJAF	
Clc1ccc(-c2nc3cc(I)ccc3[nH]2)nc1Cl	587084844	VEAGENYVSSMYKI-UHFFFAOYSA-N	390.011	4.536	0	1	GJAF	
Nc1ccc2c(c1)[C@@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335854	MTGNQNYFAVIGGW-ISKFKSNPSA-N	389.426	4.704	0	1	GJAF	
C[C@]1(c2ccccc2C=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356405	QJEYQBQBSFMDCR-FYYLOGMGSA-N	376.383	4.618	0	1	GJAF	
CC[C@@]1(c2ccc(F)cc2C(F)(F)F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587418082	AARGTTKJOREHEC-BEFAXECRSA-N	380.337	4.906	0	1	GJAF	
CC[C@@H](C)CN(C)c1ccc(F)cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587426970	FRUNFJZFSWDROJ-GOYXPVIASA-N	383.463	4.805	0	1	GJAF	
COc1cc2c3c(c1)OC(c1ccc(F)cc1)(c1ccc(F)cc1)[C@@H](C2)C3=O	587428529	NVDOHJJLCOBJSO-IBGZPJMESA-N	378.374	4.665	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCC1CC1	587592188	IWAORUGZDZDJBS-ZJSXRUAMSA-N	388.419	4.884	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc2ncsc12	587616340	BXQODTMNZYOZBO-XLIONFOSSA-N	375.405	4.705	0	1	GJAF	
Cc1nn(C(C)(C)C)c(C)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587758589	QVSRQOXCXDJLCZ-YPMLDQLKSA-N	394.332	4.780	0	1	GJAF	
Cc1ccc2nc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)[nH]c2c1	587801941	INIWGCQPVZESBB-WLRWDXFRSA-N	388.284	4.571	0	1	GJAF	
Cc1cc2c([nH]1)CC(C)(C)C[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587806915	WQGDZTZPDLTLGL-FKIZINRSSA-N	391.328	4.975	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(c2)CCCO3)N1	587834962	NLUUDBHBOKCLKD-NSPYISDASA-N	376.269	4.537	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2CCOc3ccccc32)N1	587835759	QJSXSCNMBVPWQJ-LCCAYYTGSA-N	376.269	4.730	0	1	GJAF	
Cc1cn2c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(C)nc2s1	587855977	LLKDMTVOYROBIX-AYVTZFPOSA-N	394.313	4.538	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(c2)NCCS3)N1	587857740	UJKOIMCFQNSKJX-XTZNXHDOSA-N	393.325	4.729	0	1	GJAF	
COc1ccc(/C=C\Cc2nc3ccc(Br)c(C)c3[nH]2)c(OC)c1	587928817	MYRGPHZZXPDKJP-PLNGDYQASA-N	387.277	4.907	0	1	GJAF	
Fc1ccc2nccc([C@@H]3c4cccc(F)c4CCN3[C@@H]3CCSC3)c2c1	962719223	VINXSHGVZSWWHM-QRQCRPRQSA-N	382.479	4.966	0	1	GJAF	
C[C@@H]1CCCC[C@H]1[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962929226	SNFPSUPJVDOWQU-ZIYXOTTNSA-N	381.472	4.651	0	1	GJAF	
CC[C@]1(C[C@H]2CCCO2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962952277	GNUGVFDQBQRRDS-FOIQADDNSA-N	383.454	4.531	0	1	GJAF	
CC[C@]1(c2ccc(F)c(C(F)(F)F)c2)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963021391	IYBPEKCCYRQQFU-FKIZINRSSA-N	392.396	4.551	0	1	GJAF	
CCOC(=O)C[C@]1(c2ccc(Cl)cc2)c2ccc(F)cc2C[C@@H]2CCCN21	963112396	SLRNMLQMRLSSMN-UGKGYDQZSA-N	387.882	4.696	0	1	GJAF	
O=C(Nc1nc(-c2ccccc2)nc2sc(-c3ccco3)nc12)c1ccco1	1857585984	LGVBCTVYQGGJCF-UHFFFAOYSA-N	388.408	4.859	0	1	GJAF	
CCOc1ccc(-c2nccn2-c2cc(OC)c(OC)c(OC)c2)cc1Cl	1857652423	AWRXMPYDCVULAA-UHFFFAOYSA-N	388.851	4.617	0	1	GJAF	
CC(C)Oc1ccc([C@H](C)N2CCC(n3c(O)nc4ccccc43)CC2)cc1	1857763809	NCEOCJNOBUWLGC-KRWDZBQOSA-N	379.504	4.927	0	1	GJAF	
CC1(C)O[C@H](CCc2ccccc2)[C@@H]2C(=O)O[C@H](CCc3ccccc3)C[C@H]2O1	2356379659	DCAQUNPJMUNXLM-ODAXIHTASA-N	394.511	4.704	0	1	GJAF	
CCOc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)NCC(C)C	775397	TZMBOBDPHRSJBK-UHFFFAOYSA-N	382.435	4.932	0	1	GJAF	
O=C(c1ccccc1)c1cccc(-c2c(O)[nH]c3cc(Cl)ccc3c2=O)c1	13775717	MTQNMNSMPBPUBB-UHFFFAOYSA-N	375.811	4.785	0	1	GJAF	
CC(C)N(Cc1cnn(C)c1)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12	27980451	CSSSHHXWEPZWGN-UHFFFAOYSA-N	386.499	4.548	0	1	GJAF	
COc1cc(/C=C/C2=C[C@@H]3c4ccccc4N(C)[C@H]3C=C2)cc(OC)c1OC	28118563	CCDUESIHTHPSFY-UMYHRAGFSA-N	375.468	4.824	0	1	GJAF	
CCCCNc1nn2c([C@@H](C)c3ccc4cc(OC)ccc4c3)nnc2s1	28823132	FVMHNDQQIQZJEG-ZDUSSCGKSA-N	381.505	4.711	0	1	GJAF	
Clc1ccccc1Nc1nccc(Nc2c(Cl)ccc3c2OCO3)n1	29042429	PNDYXOWYKQCCQE-UHFFFAOYSA-N	375.215	4.999	0	1	GJAF	
Cc1ccc2c(C(=O)O)c(O)c(-c3ccc(OC(F)(F)F)cc3)nc2c1C	35086967	GNEVABSQCVXGIO-UHFFFAOYSA-N	377.318	4.821	0	1	GJAF	
FC(F)(F)c1cccc(-c2nc3c(NCCc4ccncc4)nccc3[nH]2)c1	82082405	VQIRFTBHTUOANR-UHFFFAOYSA-N	383.377	4.693	0	1	GJAF	
CC(=O)c1ccc(-c2cccc(-c3cc(=O)cc(N4CCOCC4)s3)c2)s1	101490637	OQJQTMCLZVYMPQ-UHFFFAOYSA-N	397.521	4.543	0	1	GJAF	
O=C1c2nc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1ccccc1	206194554	RASRPZOJZPNLCM-UHFFFAOYSA-N	398.384	4.802	0	1	GJAF	
O=C(Nc1cccc(F)c1)Nc1cc([C@H]2CC2(F)F)nn1Cc1ccccc1	299829111	TUGCMTGUHLKFST-MRXNPFEDSA-N	386.377	4.837	0	1	GJAF	
Clc1ccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2n1	587081935	YRZWHELNUBHWEM-UHFFFAOYSA-N	381.226	4.641	0	1	GJAF	
Fc1cc2[nH]c(C3CCN(c4nccnc4Cl)CC3)nc2cc1C(F)(F)F	587085241	PMHAFYZMNFSNTR-UHFFFAOYSA-N	399.779	4.548	0	1	GJAF	
COc1cc(N)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c(OC)c1	587103471	HNVYAYHTXNYAKF-UHFFFAOYSA-N	382.419	4.713	0	1	GJAF	
CCOc1cc(/C=C/c2nc3cc4c(cc3[nH]2)OCCO4)ccc1OC(F)F	587131052	UGUHSAGWDJKCFE-GQCTYLIASA-N	388.370	4.505	0	1	GJAF	
Fc1ccc(O[C@H](c2ccccc2)c2nc3cnc(Cl)[nH]c-3n2)c(Cl)c1	587159826	VHVWGNFZDNPMHS-OAHLLOKOSA-N	389.217	4.919	0	1	GJAF	
COc1ccc(-c2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)s2)cc1	587453685	YLFIHWWUTQYMRM-ZHRRBRCNSA-N	378.449	4.921	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](/C(=C/N(C)C)c1cccc(Cl)c1)CC2=O	587461459	KGWOUGMOSZQSSF-DILWRCETSA-N	385.891	4.935	0	1	GJAF	
Nc1ccc2c(c1Br)[C@@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3	587494799	AFLKNEZMZOTSBF-OAQYLSRUSA-N	398.300	4.717	0	1	GJAF	
Nc1ccc([C@@]2(C3CCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587582200	YQPUJZFMEUOTMF-ZJSXRUAMSA-N	387.435	4.632	0	1	GJAF	
CC(C)(C)[C@]1(c2ccsc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587611604	GXGLGAYBYFZCAC-HTAPYJJXSA-N	395.480	4.939	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(F)(F)F)cn2)N1	587710179	BYRJBYXVUNOYQN-VXJOIVPMSA-N	389.190	4.626	0	1	GJAF	
Cc1cc(/C=C/[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(C)n1	587767313	AJRHDUGMHRIWBQ-BRCRUXRRSA-N	375.285	4.889	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3c(c2)CCCN3)N1	587789216	ALRHZGXZBIWZET-YUNKPMOVSA-N	389.312	4.744	0	1	GJAF	
Cc1ccc(C)c2c1OCC[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587837070	ZEEFXONTOHEOPY-RNODOKPDSA-N	390.296	4.765	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccccc1C(F)(F)F	587870775	ILBMRKBWKNOSAL-UHFFFAOYSA-N	378.325	4.795	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](CC(=O)C(C)(C)C)(CC(C)C)N(C)[C@H](C)C2	962570172	NNDYSGIARZNEFZ-MWTRTKDXSA-N	375.553	4.827	0	1	GJAF	
CCC(=O)N[C@@H](C)c1ccc(CN2CCc3c(cccc3OC3CCC3)C2)cc1	1772596329	WBDOOWFZHJSBOB-SFHVURJKSA-N	392.543	4.763	0	1	GJAF	
COc1cccc(C2=NN(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2O)c1	1772641722	NGTRCVVHHREYLP-VXKWHMMOSA-N	378.859	4.675	0	1	GJAF	
CCCCc1ccc(C(=O)C2CCN(C(=O)c3cc(O)ccc3F)CC2)cc1	1857608077	NCCCUONVHAETDD-UHFFFAOYSA-N	383.463	4.609	0	1	GJAF	
Cc1cccc(C)c1C(=O)N[C@H](c1ccncc1)C12CCC(CC1)N2C(C)C	1857769008	PFXROMKOWQXBBD-DJSMFCCRSA-N	377.532	4.575	0	1	GJAF	
CN(C)c1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cn1	12474294	CTKMWDAQTHUINO-UHFFFAOYSA-N	391.452	4.927	0	3	GJAF	
CC(C)c1cc(-c2cc(C(=O)Nc3ccccc3)on2)nc(NC2CCCC2)n1	12727042	NXHHRCSAZOWNNF-UHFFFAOYSA-N	391.475	4.862	0	3	GJAF	
Cc1nc(N2CCCCC2)c2c(C)c(C(=O)N(C)C3CCCCC3)sc2n1	2924087	UNAWUEUWDQFZSY-UHFFFAOYSA-N	386.565	4.703	0	1	GJAF	
O=C(CCc1ccccc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	13682496	NHSUVLWGODSHJS-UHFFFAOYSA-N	391.311	4.570	0	1	GJAF	
COc1ccc2nc(NC(=O)c3ccc(COc4ccccc4)o3)sc2c1	36829925	YJPBPYMKHXYASN-UHFFFAOYSA-N	380.425	4.729	0	1	GJAF	
O=C(Nc1nc(C(F)(F)F)co1)[C@@H]1c2ccccc2Oc2cc(F)ccc21	40954063	GJCXNHCXDLHETA-OAHLLOKOSA-N	378.281	4.709	0	1	GJAF	
CCC[C@H](Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1ccc(OC)cc1	43024553	ODYZOMYDYSKJPV-SFHVURJKSA-N	379.460	4.820	0	1	GJAF	
CCN(CC)c1ccc2c(c1)Oc1ncnc(N)c1[C@@H]2c1ccc(Cl)cc1	66105031	LDDJGWLRRDVTIF-GOSISDBHSA-N	380.879	4.844	0	1	GJAF	
CCC(CC)c1nc2c(NCc3ccccc3)ncnc2n1C[C@H]1CCCO1	82178678	CWOIMDBBGHNJKB-GOSISDBHSA-N	379.508	4.521	0	1	GJAF	
CC(C)c1ccc(NC(=O)NCCNc2ccnc3c(F)cc(F)cc23)cc1	103179426	MVCJQLXDWBJISZ-UHFFFAOYSA-N	384.430	4.870	0	1	GJAF	
O[C@@H]1CN2CCCC/C=C\CCC3=C[C@@H]4CN5CCCC/C=C\CC[C@@](C2)([C@H]14)[C@@H]35	137851373	OMWMVWFWKDXXTO-FUSGFISESA-N	396.619	4.547	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(-c2ccc(F)cc2)cc1	169360385	QXBQXYGCASROIC-FVOLMKFRSA-N	377.459	4.532	0	1	GJAF	
Cc1ccc(C(=O)O)c(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1	473113380	GQLPDURKUNJFTM-QKDCVEJESA-N	390.405	4.737	0	1	GJAF	
Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)c1	586880199	ZWJNBJCRUWHCGE-UHFFFAOYSA-N	397.478	4.780	0	1	GJAF	
Cc1c(-c2nc3c(Br)cc(Cl)cc3[nH]2)oc2c1[C@@H](O)CCC2	586905250	IFZSPAQWRACFSV-NSHDSACASA-N	381.657	4.917	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4cc(OC)c(C)cc4[nH]3)ccc12	586917576	DGAWCAASEZCROJ-UHFFFAOYSA-N	392.455	4.908	0	1	GJAF	
O=Cc1cc(Br)cc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c1	586982688	OIUTXZXPFMVZLT-UHFFFAOYSA-N	385.139	4.704	0	1	GJAF	
Ic1ccc2nc([C@@H]3SCCc4sccc43)[nH]c2c1	587036475	CIFJMSHVFROWRS-CYBMUJFWSA-N	398.294	4.608	0	1	GJAF	
O=C1CSc2ccc(-c3nc4cccc(OCc5ccccc5)c4[nH]3)cc2N1	587044579	ZEENMKOBYUDDMW-UHFFFAOYSA-N	387.464	4.853	0	1	GJAF	
O=C(c1ccc(F)cc1)c1ccccc1-c1nc2ccc(Br)nc2[nH]1	587164095	WJRGKOZPNXMSFU-UHFFFAOYSA-N	396.219	4.758	0	1	GJAF	
C[C@@H](c1ccc(N(C)C)cc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587195766	MHUVWUIYHADVKR-JTQLQIEISA-N	384.352	4.830	0	1	GJAF	
O=C(Nc1ccccc1)c1ccc(-c2nc3nccc(Br)c3[nH]2)cc1	587245476	YEWDEJSGFULMRR-UHFFFAOYSA-N	393.244	4.640	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccn1-c1cccc(Cl)c1C)[C@@H](C2)C3=O	587421470	MJCFOUUYLOPSTG-NYHFZMIOSA-N	379.843	4.936	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](CCCC(=O)Cc1ccc(F)cc1)CC2=O	587467186	OUAVWFDKHKSOGH-SFHVURJKSA-N	384.447	4.800	0	1	GJAF	
CCOC(=O)c1ccc(C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587521700	FBQLKAINRWQKRZ-XMMPIXPASA-N	378.468	4.709	0	1	GJAF	
C[C@]1(C(=O)c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587550243	WAUMQPKAPJCWJJ-GCJKJVERSA-N	394.810	4.649	0	1	GJAF	
COCC[C@]1(c2ccc(F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587728050	COXXFRSVMRXKAT-HXPMCKFVSA-N	396.275	4.542	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3cncnc3)c2)N1	587776934	FEJLQYXUAZBEFL-MPBGBICISA-N	398.279	4.669	0	1	GJAF	
CC(C)Oc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587788941	AVLOUYYZYCCLPQ-CWTRNNRKSA-N	378.285	4.999	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587811123	VJDHORAZVNVYME-CWTRNNRKSA-N	378.285	4.837	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc2c(F)cccc2s1	587867327	BIKLUVLPSAZPOC-UHFFFAOYSA-N	394.353	4.711	0	1	GJAF	
C[C@@H]1[C@@H](NC(=O)[C@@H]2c3ccccc3C(=O)N2C2CCCCCC2)CCC[C@H]1C	621435213	KAQDITITINMSJZ-CTOYSFNJSA-N	382.548	4.847	0	1	GJAF	
Cc1ccnc2c1CCN[C@@]21C=C(Nc2ccccc2N)C[C@H](c2ccccc2)C1	963073560	VOJHHNVGWXMUKM-FNZWTVRRSA-N	396.538	4.887	0	1	GJAF	
CCN(C)C(=O)Oc1cccc([C@@]2(C)c3c(F)cccc3C[C@H]3CCCN32)c1	963107625	SAVHIBWVAUDDDI-JPYJTQIMSA-N	382.479	4.560	0	1	GJAF	
Cc1ccsc1[C@@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963179523	MBYJTAMESFBEKG-CJNGLKHVSA-N	389.826	4.591	0	1	GJAF	
O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Br)c(F)cc1O	1135968002	FPJKXTIJVNRGSD-UHFFFAOYSA-N	378.119	4.565	0	1	GJAF	
Oc1n[nH]c2c1[C@@H](c1cccc(C(F)(F)F)c1)O[C@@H](CCc1ccccc1)C2	95571320	QRBDDBXSPJKSNP-QFBILLFUSA-N	388.389	4.798	0	3	GJAF	
CC1(C)CCC[C@@H]1CNC(=O)c1ccc(-c2noc(CCC(F)(F)F)n2)cc1	603004	UPKVEJDPDNBYBH-OAHLLOKOSA-N	395.425	4.788	0	1	GJAF	
Cc1nn(-c2cccc(Br)c2)c(C)c1[C@@H]1C=C[C@@H](NCC2CC2)C1	12603410	JIULVVCQICDTGL-SJLPKXTDSA-N	386.337	4.663	0	1	GJAF	biogenic
CCN(CC)C(=O)Oc1ccc(C2(c3ccc(N(C)C(C)=O)cc3)CCC2)cc1	28950152	WFDRPGIFMBJIIV-UHFFFAOYSA-N	394.515	4.980	0	1	GJAF	
Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2cnccn2)c1	45286013	DNBLEGKEAFUTBA-UHFFFAOYSA-N	392.768	4.772	0	1	GJAF	
COc1ccccc1C(=O)Nc1cccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c1	49111743	OSVPUXFRMNLWJO-LEWJYISDSA-N	386.451	4.690	0	1	GJAF	
CN(Cc1ccccc1)C(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12	66099795	XMAMYDHFMQTQMX-UHFFFAOYSA-N	382.463	4.687	0	1	GJAF	
C[C@H]1C=CCCO[C@@]12C(=O)N(Cc1ccc(Br)cc1)c1ccccc12	66136656	INOILNRPOXSGAF-BTYIYWSLSA-N	398.300	4.804	0	1	GJAF	
CC(C)(C)CCN1C[C@H]2CC[C@H](NC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1	66139416	CQYPPZZPYNNPJM-XWIAVFTESA-N	383.363	4.870	0	1	GJAF	
C[C@]1(O)CC[C@H](Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1	113133280	SZDYHSAHSPZDEB-RHDGDCLCSA-N	390.409	4.521	0	1	GJAF	
C[C@H]1CC2=CCC[C@H]2[C@@]2(O1)C(=O)N(CC1CC1)c1cccc(Br)c12	169334238	DQALSQORJDZWEX-VHPWJVAPSA-N	388.305	4.546	0	1	GJAF	
CCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc2nc(N)nc(N)c2c1C	169344375	XYVBYUAJUGOINA-UHFFFAOYSA-N	390.318	4.826	0	1	GJAF	
COc1c(C)c(OC/C=C(\C)CCC=C(C)C)cc2c1C(=O)N(CCO)[C@@H]2C	201679649	IDKSCTLOZOTDPO-GANRHZMWSA-N	387.520	4.584	0	1	GJAF	
COc1cc2c(cc1OC)[C@H](c1sc3cccc(OC)c3c1Cl)NCC2	205000521	GUOZDIZGDXMGND-LJQANCHMSA-N	389.904	4.816	0	1	GJAF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)C[C@H](OC(C)=O)C[C@H]32)C1	255282316	XXWONWKXQSOOPO-NIRDNUPNSA-N	376.537	4.893	0	1	GJAF	
COc1ccccc1C(=O)n1c(-c2cn(C)c3ccccc23)nc2ccccc21	473106497	XLKAVECYRUPQQX-UHFFFAOYSA-N	381.435	4.892	0	1	GJAF	
Cc1ccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2n1	587000488	OGLBKFNVAXVEBT-UHFFFAOYSA-N	394.276	4.703	0	1	GJAF	
Cc1cc(Cl)ccc1O[C@H](C)c1nc2c(F)cnc(Br)c2[nH]1	587067809	QFLLWOVTYVIVSU-MRVPVSSYSA-N	384.636	4.961	0	1	GJAF	
Fc1cc(C(F)(F)F)c2[nH]c([C@H]3C=C(c4ccc(Cl)cc4)NO3)nc2c1	587076921	PCUKDXJNYNIQNZ-CQSZACIVSA-N	383.732	4.991	0	1	GJAF	
Clc1ccc(-c2nnc(CCc3nc4cnc5ccccc5c4[nH]3)o2)cc1	587077605	XRMARMCDCUUEFA-UHFFFAOYSA-N	375.819	4.600	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1ccccc1[C@H](C(=O)O)C3	587206399	KGXXWTOZOAKUOP-GOSISDBHSA-N	377.399	4.838	0	1	GJAF	
C[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc2O1	587361176	XWXCXAFOGICSSR-DXHOUVOYSA-N	390.410	4.957	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](C(C)=O)C(=O)CC3)c1	587367824	XFRYNIOFWCRPHI-HXUWFJFHSA-N	385.419	4.845	0	1	GJAF	
Cc1nc2c(s1)[C@@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587370394	AUVHXNWRBFRCML-UGKGYDQZSA-N	395.455	4.887	0	1	GJAF	
Cc1ccc(C(=O)Nc2cccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)cc1	587392418	ZCUMLOYHTMOINK-JOCHJYFZSA-N	386.451	4.844	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(-c4cccc(C(=O)O)c4)cc1)[C@@H](C2)C3=O	587453042	WXRFCCSMRPYZJD-CVDCTZTESA-N	386.403	4.549	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C(F)(F)F)ccn2)N1	587710509	DEDCINWHMHSBSB-AYVTZFPOSA-N	389.190	4.626	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)c(F)c(F)c2F)N1	587717026	FIZODYRJPJAKLY-KXHHVGMCSA-N	392.165	4.768	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(F)c(F)c2F)N1	587720673	NTZUBZFJKFFPEJ-RBHXEPJQSA-N	388.202	4.803	0	1	GJAF	
Cc1nn(C(C)(C)C)c(C)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587760012	WOHYAYPNIJLHGZ-MLCYQJTMSA-N	394.332	4.780	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc([C@H](C)c3ccc4cc(OC)ccc4c3)[nH]c2c1	587935947	WVRISRSVXWMKLD-CQSZACIVSA-N	394.496	4.670	0	1	GJAF	
Cc1cc([C@@]2(c3cccc(C(F)(F)F)c3)NCCc3ccc(O)cc32)ccn1	963344155	ZNKUFHPJZYAYSQ-OAQYLSRUSA-N	384.401	4.552	0	1	GJAF	
COc1cc2cc([C@@H](OC(C)=O)c3ccc4ncccc4c3)oc2cc1OC	1772585650	HGCSTWZUTKLARU-QFIPXVFZSA-N	377.396	4.651	0	1	GJAF	
CCOC(=O)/C=C/c1ccc(OCCCCCCN2CCCCC2)c(OC)c1	1772586410	WYHMIVYQSACMED-WYMLVPIESA-N	389.536	4.697	0	1	GJAF	
COC(=O)C[C@H]1Cc2ccccc2[C@@H](CCN2CCC(c3ccccc3)CC2)O1	1772634930	FMXAKFKRYBIZNH-ISKFKSNPSA-N	393.527	4.502	0	1	GJAF	
CCOc1cc(-c2nc(-c3cc(C)nc(C)c3)c3n2CCOCC3)ccc1CC	1772654212	DTUKNQLIJMMAAJ-UHFFFAOYSA-N	391.515	4.763	0	1	GJAF	
O=C(c1ccccc1Cl)n1nc(OCCCN2CCCCC2)c2ccccc21	1857591954	LZRROHVTKKVZEE-UHFFFAOYSA-N	397.906	4.633	0	1	GJAF	
CCOc1ccc2cc([C@@H]3CC(c4ccc(OC)cc4)=NN3)c(Cl)nc2c1	4031487	OCUIDSVJNSNSKF-FQEVSTJZSA-N	381.863	4.734	0	1	GJAF	
O=C(Nc1ccccc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	13682594	BCLWRGBEYBVXIX-UHFFFAOYSA-N	378.272	4.643	0	1	GJAF	
Cc1cc(CCCCCOc2c(Cl)cc(C3=NCCN3C)cc2Cl)on1	27523523	FTDNAKSVSMFXJG-UHFFFAOYSA-N	396.318	4.774	0	1	GJAF	
CCS(=O)(=O)Nc1ccc2ccc(OCc3nc4ccccc4s3)cc2c1	40505794	KSLWTGGJNHNPGA-UHFFFAOYSA-N	398.509	4.790	0	1	GJAF	
CC(C)CN(C)c1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2ccc(F)cc2)n1	82136263	MHLRZDQIJMPKPV-OXQOHEQNSA-N	398.526	4.683	0	1	GJAF	
COCCNc1ncc(-c2nc3ccccc3s2)c(-c2ccccc2F)n1	82176104	MSPFCDXDRRKHPQ-UHFFFAOYSA-N	380.448	4.618	0	1	GJAF	
Cc1cc([C@@H](Nc2cccc(CN3CC(C(=O)O)C3)c2)C(C)C)ccc1Cl	118390140	YBXVSFJFQRRNRN-NRFANRHFSA-N	386.923	4.974	0	1	GJAF	
C[C@@H]1CCCN(c2cccc(-c3c[nH]c4ccc(-c5nnc(N)s5)cc34)n2)C1	145426309	RQYMSPDZFNAIFN-CYBMUJFWSA-N	390.516	4.567	0	1	GJAF	
CCCN(CC)C(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1	146292517	PMRSQVCISUTFHN-UHFFFAOYSA-N	376.460	4.885	0	1	GJAF	
C[C@@H](C(=O)OC(C)(C)C)c1cnc2ccc(O)c3c2c1-c1ccccc1C3=O	586989430	INXOXIHGVDBVFN-GFCCVEGCSA-N	375.424	4.597	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3cccc(OC[C@H]4CO4)c3)nc3ccc(O)c1c23	586992817	YEGLTKWHDKQVFV-INIZCTEOSA-N	395.414	4.596	0	1	GJAF	
CCCOc1cc2nc(-c3[nH]c(=N)sc3CCC)[nH]c2cc1Br	587013646	VVCKIPDAHXTHLC-UHFFFAOYSA-N	395.326	4.603	0	1	GJAF	
COC(=O)c1cc2[nH]c(-c3csc(-c4ccc(Cl)cc4)n3)nc2cc1OC	587016036	NRBVQCRQJISSJB-UHFFFAOYSA-N	399.859	4.802	0	1	GJAF	
FC(F)(F)Oc1ccc2c(-c3nc4c(Cl)nc(Cl)cc4[nH]3)n[nH]c2c1	587127012	KLTYZHIFPNQDRR-UHFFFAOYSA-N	388.136	4.707	0	1	GJAF	
COC(=O)c1ccc2nc(-c3cc(F)cc(-c4cccc(OC)c4)c3)[nH]c2c1	587160044	DKBJILFOUOKCSV-UHFFFAOYSA-N	376.387	4.831	0	1	GJAF	
O=C(Nc1ccccc1)c1ccc(-c2nc3c(Br)nccc3[nH]2)cc1	587243511	FLNWISMJQZHNGE-UHFFFAOYSA-N	393.244	4.640	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1c[nH]c4c(Br)cccc14)[C@@H](C2)C3=O	587416967	HBVBKBKVFCDERH-RNODOKPDSA-N	398.256	4.602	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)cc(F)c1O)CC2=O	587468987	ZUEMXUDFGDOFCC-MRXNPFEDSA-N	395.224	4.658	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(C(=O)O)[nH]c3ccc(C)cc13)CC2=O	587483585	NBZIPFYIGHJOCC-GOSISDBHSA-N	379.412	4.539	0	1	GJAF	
COc1ccc([C@]2(C[C@H](C)C(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587521821	CTJZQBMYOJATSQ-OWJWWREXSA-N	394.467	4.546	0	1	GJAF	
COc1cccc2[nH]cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c12	587587408	GPIWLNLQHJIFKS-NFBKMPQASA-N	387.391	4.585	0	1	GJAF	
COc1cc(C)c(C)cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587596094	UOZIICQDDWAWMP-QPPBQGQZSA-N	390.435	4.895	0	1	GJAF	
CCOC(=O)[C@@H]1CCC[C@H]([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)C1	587792264	BEMITNWTEBRIAY-WLHTULFXSA-N	398.316	4.533	0	1	GJAF	
CC(=O)[C@H](c1ccccc1)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587813778	PUFSAMJGANYIHH-BYYRLHKVSA-N	390.296	4.710	0	1	GJAF	
Cc1cc2c(cc1C)[C@]1(CCO2)N[C@H](C)Cc2cc(Br)c(F)cc21	587835816	QOROXEHCWLRPSX-ZUOKHONESA-N	390.296	4.765	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3ncsc3c2)N1	587858448	QRWWZDVXLPQHSG-MGNBDDOMSA-N	391.309	4.996	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(C2CC2)cc(C2CC2)n1	587870623	NKEHRIUPJCLVEI-UHFFFAOYSA-N	391.446	4.926	0	1	GJAF	
Cc1ccnc2c1CCN[C@]2(c1cc(F)cc(F)c1)c1cnc2ccccc2c1	963070110	FDDIUJLMHBXROE-XMMPIXPASA-N	387.433	4.654	0	1	GJAF	
CCCc1n(Cc2ccc3ccccc3n2)cc[n+]1Cc1ccc2ccccc2n1	1772637483	ZSHVLUOIFQFDFI-UHFFFAOYSA-N	393.514	4.921	0	1	GJAF	
O=C(C=Cc1ccccc1)Nc1cccc(C(=O)NCCCc2ccccc2)c1	1857623036	CCKLYSXLNNKIKS-UHFFFAOYSA-N	384.479	4.701	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2c(Cl)cccc2Cl)NC(=O)N1	1017643	ANEVQJXKYZUNKD-KRWDZBQOSA-N	390.270	4.568	0	1	GJAF	
Cc1ccc2cc3cc(C(=O)NCCCN(C)Cc4ccccc4)oc3nc2c1	4906385	XOWNDRJIGVWAKV-UHFFFAOYSA-N	387.483	4.541	0	1	GJAF	
CC[C@@H](C)NC(=O)c1cc(Nc2ccc(OC)c(OC)c2)nc2ccccc12	4909554	GNEFROHUVFFETI-CQSZACIVSA-N	379.460	4.524	0	1	GJAF	
COc1ccc(-c2cc3ncc(-c4ccccc4)cc3c(NCCCN)n2)cc1	13489153	SSVBOYPSZFHDDC-UHFFFAOYSA-N	384.483	4.733	0	1	GJAF	
CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1	13528581	SISPXFSWCVYARF-UHFFFAOYSA-N	386.444	4.640	0	1	GJAF	
Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)c2ccsc2)s1	14952121	AXHZNKYAUCLFEQ-UHFFFAOYSA-N	377.878	4.671	0	1	GJAF	
C[C@H]1CCC[C@@H](C)N1CCCNC(=O)C1c2ccccc2Oc2ccccc21	26660234	RFWGBQHWTRXYGR-HDICACEKSA-N	378.516	4.693	0	1	GJAF	
COc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2-c2ccccc2N)cc1	27206238	VKFMRBINSCWKOC-UHFFFAOYSA-N	398.466	4.691	0	1	GJAF	
O=C(O)CC/C=C\C[C@@H]1CO[C@@H](c2ccccc2Cl)O[C@H]1c1cccnc1	36242394	QRGOVGVWZVSDMN-VDXNQUHZSA-N	387.863	4.949	0	1	GJAF	
CC(C)n1c(=O)nc(-c2ccc(Cl)c(Cl)c2)c2cc3c(cc21)OCO3	39290313	ZHWQKGZCQHQEGO-UHFFFAOYSA-N	377.227	4.680	0	1	GJAF	
CCCc1cc(=O)oc2cc(I)c3c(c12)OC(C)(C)C=C3	43010167	HIQODZXQMNRNNN-UHFFFAOYSA-N	396.224	4.534	0	1	GJAF	
CCC[P@](=O)(OCC)c1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1	169346825	OMJGZAMYZHBSAE-NDEPHWFRSA-N	396.431	4.819	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	255204586	CVNYHSDFZXHMMJ-GZIUQJNOSA-N	390.564	4.686	0	1	GJAF	
OC(c1ccccc1)(c1ccccc1)C1CCN(Cc2cccc(F)c2)CC1	299839783	ZERATAQJVJKNOV-UHFFFAOYSA-N	375.487	4.974	0	1	GJAF	
CC(=O)Oc1cccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586990179	AQXMROVKRSRGPJ-UHFFFAOYSA-N	381.387	4.744	0	1	GJAF	
COC(=O)c1cc2nc(-c3cc(-c4cccc(C=O)c4)ccc3Cl)[nH]c2cn1	587051230	ZKYNTJKSHLSFNG-UHFFFAOYSA-N	391.814	4.544	0	1	GJAF	
Cc1cc(Br)cc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c12	587119109	XUTJFFZACGZHHU-UHFFFAOYSA-N	399.214	4.775	0	1	GJAF	
O=C(/C=C/c1nc2cc(Cl)cc(Br)c2[nH]1)Nc1ccc(F)cc1	587166484	DFIYINWSBFDGFR-AATRIKPKSA-N	394.631	4.770	0	1	GJAF	
Ic1cccc(/C=C\c2nc3ccc4ncccc4c3[nH]2)c1	587185175	YPCNQTCOLUCCCF-TWGQIWQCSA-N	397.219	4.886	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](C(C)=O)C(=O)CC3)c1	587367823	XFRYNIOFWCRPHI-FQEVSTJZSA-N	385.419	4.845	0	1	GJAF	
COC(=O)c1cccc(-c2ccccc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587401403	XOBYMSPXQRLIEO-QFIPXVFZSA-N	387.435	4.737	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@@H](C)CN(Cc2ccccc2)C[C@H]1C	587486910	NATCFQSQJXTKSZ-LWDWJGHZSA-N	393.527	4.837	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C2	587518521	KGEYCKGOWCQZOT-CCQPRUGESA-N	397.515	4.689	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2nc(Cl)ccc12	587552827	STDGLLYWZFWUQU-PXNSSMCTSA-N	392.798	4.625	0	1	GJAF	
Cc1ccc(F)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1F	587559656	YOEWRJNVEQJMBU-AVRDEDQJSA-N	382.362	4.856	0	1	GJAF	
CCCOc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592578	ALPYIAGKYIMCLV-REWPJTCUSA-N	376.408	4.884	0	1	GJAF	
CCO[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1(CC)CC	587602798	YXQNFAQOTNVLPZ-PWHSHALESA-N	382.456	4.708	0	1	GJAF	
CC1(C)Cc2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc2O1	587617730	QTMALMNFLJZTLF-NFBKMPQASA-N	388.419	4.809	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1nc2ccccc2s1	587618415	OPAPJJHMLLYOSJ-XLIONFOSSA-N	375.405	4.705	0	1	GJAF	
O=C(c1cccc(Oc2ccccc2)c1)n1ncc2ccc(Cl)cc2c1=O	587652671	YHFKAAVZOQUQLV-UHFFFAOYSA-N	376.799	4.531	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(F)cc(F)c2F)N1	587722647	ZIJVMEYMGAFFDI-QPFGOUBPSA-N	388.202	4.803	0	1	GJAF	
COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(C(F)(F)F)cc(F)cc3[nH]2)cc1	587787975	YMSWLQBAOQJTJI-OLZOCXBDSA-N	378.325	4.664	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCOCc2ccccc2)N1	587794601	OXPRKDMEOFAFQM-VLIAUNLRSA-N	392.312	4.945	0	1	GJAF	
COc1ccc2c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c[nH]c2c1	587806841	WEDZGQOSRKHSDK-APBUJDDRSA-N	389.268	4.702	0	1	GJAF	
CC(=O)c1cccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587813411	CEQSRJUZCTZUFX-NSPYISDASA-N	376.269	4.589	0	1	GJAF	
CCOC(=O)[C@H](CC(C)(C)C)[C@@H]1c2ccsc2CCN1Cc1cccn1C	962369335	CWAAZCIHVLLWQQ-QUCCMNQESA-N	388.577	4.802	0	1	GJAF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@]21CCc2sc(Br)cc21	963109724	PTRJQSWGUACLRW-UGSOOPFHSA-N	378.310	4.860	0	1	GJAF	
OC1(c2cccc(-c3ccc4nc(-c5ccc(Cl)cc5)cn4c3)c2)COC1	1857547886	JMLRAWKKJIRKQB-UHFFFAOYSA-N	376.843	4.540	0	1	GJAF	
C[C@@H]1[C@@H](O)CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@H]5COC(=O)C5)CC[C@@]2(C)[C@@H]4CC[C@@H]13	2356700337	IKMZTNDBPDBMFA-YYEYGMEBSA-N	386.576	4.959	0	1	GJAF	
CC[C@H](CO)Oc1cc(NCc2ccc(C)c(C)c2)c2ncn(C(C)C)c2c1	61948987	TVNJWVUQOZARSP-LJQANCHMSA-N	381.520	4.996	0	3	GJAF	
CCOc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NCC(C)C)cc1	775414	DZZSZFHEQZFUOR-UHFFFAOYSA-N	382.435	4.932	0	1	GJAF	
CC(C)N(CC[C@@]1(c2ccccc2Cl)C[C@@H]2CCCCN2C1=O)C(C)C	26258120	STJVPYVWBVWAEB-AVRDEDQJSA-N	376.972	4.872	0	1	GJAF	
CCC[C@@H]1CC(=O)C[C@]23CCN(CC4CCC4)[C@H](Cc4ccc(OC)cc42)[C@@H]13	40843992	ACFWIFQYLDETOO-NTMFSWBNSA-N	381.560	4.759	0	1	GJAF	
O=C(O)CCC[C@H](O)/C=C\C=C/C=C/[C@H](O)C/C=C\CCCCC(F)(F)F	90614593	YKIRCSCMMMEEDI-JRQMUERUSA-N	390.442	4.701	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2CC[C@@H]3CC[C@@H]1N(C/C2=C\c1ccc(-c2ccco2)cc1)C3	100813603	CYPOFYBINIXHML-MCSHGXEHSA-N	377.484	4.623	0	1	GJAF	
CCc1nn(C)c(C(=O)NCc2cccc(Oc3ccccc3C)c2)c1Cl	103275625	CKJVWUDHLOJLNE-UHFFFAOYSA-N	383.879	4.667	0	1	GJAF	
C[C@@H](C(=O)Nc1ccc([C@@H]2CCCNC2)cc1)c1cccc(C(F)(F)F)c1	117724643	HFHIIYOTSCEWQK-RHSMWYFYSA-N	376.422	4.915	0	1	GJAF	
O=N[C@@H]1CCc2cc(-c3cn([C@@H]4CCC[C@@H](O)C4)nc3-c3ccncc3)ccc21	169686106	PYDZXHXSHZEHQG-WOIUINJBSA-N	388.471	4.842	0	1	GJAF	
CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CCN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	169714069	GJWVJXXIWGNCCC-YCSQAVAASA-N	386.580	4.518	0	1	GJAF	
CC(C)c1cnc(-c2ccc(-c3ccc(OCC(C)(C)C(=O)O)cc3)nc2)[nH]1	218543731	MMLYPUGQVICLHS-UHFFFAOYSA-N	379.460	4.752	0	1	GJAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43/C=C/Br)[C@H]1CC[C@@H]2O	253639790	REWRFXZVVOUSFK-HJFXXGLLSA-N	381.354	4.560	0	1	GJAF	
Clc1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2n1	586984918	JOZMVLCXXYTMBS-HNNXBMFYSA-N	391.700	4.559	0	1	GJAF	
O=C(c1ccccc1)c1ccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2c1	587092600	XENIUVAOEAVOCW-UHFFFAOYSA-N	397.356	4.797	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc([C@H](C)Cc3cccc(C(F)(F)F)c3)[nH]c2c1	587111996	CLGDYFURACMMAT-GFCCVEGCSA-N	396.434	4.722	0	1	GJAF	
N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2c(Cl)cnc(Cl)c2[nH]1	587113879	OJKDCHSWKHSGGC-JTQLQIEISA-N	375.181	4.526	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)(c1ccc(Cl)c(Cl)c1)O2	587372944	BVRBBFHWBNFZST-ROUKRRSUSA-N	391.298	4.820	0	1	GJAF	
COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCc1ccccc1	587400166	OVDHAYUSEUCCIG-JOCHJYFZSA-N	389.451	4.871	0	1	GJAF	
CCN(CC)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587571811	MMYZBPRUKLEJLX-XUZZJYLKSA-N	389.451	4.941	0	1	GJAF	
CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)CCN3C(=O)c4ccccc4C3=O)c2c1	587643690	WKMZONQKCUXNEA-AWEZNQCLSA-N	388.467	4.859	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)cc3c2OCC3)N1	587703378	YGNQZTYRPRWYPY-XYZCENFISA-N	396.687	4.800	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(F)c(F)c(F)c2)N1	587714901	GKQIYMDNSWBFSC-RBHXEPJQSA-N	388.202	4.803	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C)c3ccc(F)cc23)N1	587734874	SDGNRRWPKXMUNR-DGIBIBHMSA-N	391.259	4.843	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3c2ccc(F)c3F)N1	587738638	PQCYSLZRXXKFOS-YYSFKGJASA-N	382.223	4.590	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc3ncoc23)N1	587777713	JDKCKYPDFLHQQX-MLCYQJTMSA-N	375.241	4.527	0	1	GJAF	
CC[C@@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587807690	LKJOIZQJYCCMDV-BUXKBTBVSA-N	378.285	4.785	0	1	GJAF	
COc1cccc(SCc2cc(=O)n3c(-c4ccccc4)csc3n2)c1	621431086	MNFNCPXEWMEZQL-UHFFFAOYSA-N	380.494	4.724	0	1	GJAF	
CC(C)C1CCC2(CC1)N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12	963178519	LHOHOZBTGYTFGO-NDBLMLTRSA-N	389.845	4.999	0	1	GJAF	
Cc1c(Sc2cccc(C(=O)O)n2)c2cc(Cl)ccc2n1-c1cnn(C)c1	1772601192	BZVKRZMPVDRVKI-UHFFFAOYSA-N	398.875	4.570	0	1	GJAF	
Fc1ccccc1-c1noc2nc(Oc3cccc(N4CCOCC4)c3)ccc12	206057638	UAZXIVSYUFCLCJ-UHFFFAOYSA-N	391.402	4.658	0	3	GJAF	
CC(=O)Nc1cccc2c1C(=O)c1c(-c3cc(Cl)sc3Cl)n[nH]c1-2	13492185	QXAIRUMSJCQPPJ-UHFFFAOYSA-N	378.240	4.615	0	1	GJAF	
CCN1C(=O)[C@@]2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32	13817880	ACCXXSBGCCOECP-DEOSSOPVSA-N	394.584	4.917	0	1	GJAF	
Clc1cccc(Cl)c1Cn1ccnc1C[C@@H]1COc2ccccc2O1	27740065	QNOHADMIEBVENG-CYBMUJFWSA-N	375.255	4.621	0	1	GJAF	
Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12	29129564	BEEFOSWSKBSHCE-UHFFFAOYSA-N	378.823	4.505	0	1	GJAF	
CCCCCN[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C[C@@H]1O	40955549	BVHJPRLNKYIYMX-WIKDVRPQSA-N	377.613	4.509	0	1	GJAF	
CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCC[C@@H]3C(=O)O)cc2)n1	53239366	HBUOBPDQRHXPRD-HXUWFJFHSA-N	383.536	4.617	0	1	GJAF	
COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2ccsc2)cc1	53314921	BCTFDLOALPRTAT-ZDLGFXPLSA-N	391.452	4.893	0	1	GJAF	
COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccncc4)n[nH]c3c1)C(=O)N2	68250887	DOLNBRDFBGDLQN-VGKQJACHSA-N	394.434	4.630	0	1	GJAF	
Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1F	95596799	PTQCWTSUBMXETB-UHFFFAOYSA-N	384.480	4.724	0	1	GJAF	
CCOP(=O)(OCC)[C@@H](C)OC(=O)COc1ccc(Cl)cc1Cl	103202157	UVGGEXWYVOUAEV-JTQLQIEISA-N	385.180	4.528	0	1	GJAF	
CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccn2)C2=C(O)CCCC2=N1	103545045	WKDVLVQOFBDGBF-HSZRJFAPSA-N	388.467	4.676	0	1	GJAF	
CC(=O)N1CCC[C@]2(C)[C@H]3CC[C@]4(C)C(n5ccnc5)=CC[C@H]4[C@@H]3CC[C@H]2C1	145213791	POZOVRMSQDDHIZ-CGRIZKAYSA-N	381.564	4.835	0	1	GJAF	
Cc1ccc(CN2CCN([C@H](c3ccccc3)[C@H](O)c3ccccc3)CC2)cc1	169327127	HDPKUJDMSMTHRA-CLJLJLNGSA-N	386.539	4.588	0	1	GJAF	
Clc1cccc([C@@H]2C[C@@H](c3cccc(Br)c3)N=C3N=NNN32)c1	213614205	DKVKDCDQQZZFEI-GJZGRUSLSA-N	390.672	4.832	0	1	GJAF	
COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2ccccc2)CC1	299861700	LVVYCYIWSNRYGP-UHFFFAOYSA-N	386.923	4.806	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C=C(Br)CC3	586986772	UQWDDYAVPDCTIE-UHFFFAOYSA-N	378.225	4.834	0	1	GJAF	
O=C(Cc1ccsc1)N1[C@H](c2nc3cccc(F)c3[nH]2)C[C@@H]2CCCC[C@@H]21	587024541	BHOIXVDIVYINFT-WBAXXEDZSA-N	383.492	4.838	0	1	GJAF	
Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cccc(C)c3[nH]1)N2	587030621	GOIXUYMMZFLKNY-ZBQKXELDSA-N	384.530	4.998	0	1	GJAF	
Cc1c(-c2c(O)cc(O)cc2O)nc2c(C)ccc3c2c1-c1ccccc1C3=O	587100477	AOCZAZYNQMNMOS-UHFFFAOYSA-N	383.403	4.847	0	1	GJAF	
COC(=O)COc1ccccc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587108247	YEHQQPHYOLQWET-UHFFFAOYSA-N	395.414	4.665	0	1	GJAF	
FC(F)(F)c1nn(CCc2nc3cc(Cl)cnc3[nH]2)c(C2CC2)c1Cl	587117481	SOYPQCPOCPPXGT-UHFFFAOYSA-N	390.196	4.600	0	1	GJAF	
Fc1cc2nc(-c3cc(I)ccc3Cl)[nH]c2cc1F	587183614	ZHSLPXMILGWKAM-UHFFFAOYSA-N	390.558	4.766	0	1	GJAF	
Cc1ccc(CCc2nc3cc(OC(C)C)c(Br)cc3[nH]2)cc1N	587249452	AQDJJGHKGVRMNQ-UHFFFAOYSA-N	388.309	4.788	0	1	GJAF	
CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Cl)c1OCC	587375337	LDGQBQZZNGWDSR-QGZVFWFLSA-N	375.852	4.735	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccccc1Br)(C(C)C)O2	587375610	DWGKLNPHLSYNDZ-FQEVSTJZSA-N	388.305	4.942	0	1	GJAF	
C[C@]1(c2cc(C=O)cs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587379203	XGSWRMZPYLFVPB-TZIWHRDSSA-N	382.412	4.680	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC(F)F)c(OC)c1)CC2=O	587464995	DRISIRZYXZTWTN-SFHVURJKSA-N	392.398	4.704	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1sc(N3CCCC3)nc1Cl)CC2=O	587493432	HHOSFDNRZHSLJD-HNNXBMFYSA-N	392.908	4.761	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2cccc(F)c12	587569456	LICVAJXZYMBNIM-UGKGYDQZSA-N	375.355	4.716	0	1	GJAF	
COc1ncc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc12	587586457	IICWAHAHBACUMY-OFNKIYASSA-N	399.402	4.652	0	1	GJAF	
C[C@]1([C@@]23C[C@@H]4C[C@H]2C[C@@H](C4)C3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587603512	PYFWYVWZMACMRA-AWBRWNBASA-N	376.452	4.939	0	1	GJAF	
CCOC(=O)Cc1[nH]c2cccc(F)c2c1-c1cc(F)c(Cl)nc1Cl	587634650	NSOYNCSDGVRZNU-UHFFFAOYSA-N	385.197	4.921	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Cl)ccc2N)N1	587693839	FTKNRCBXBDMQIJ-HUTHGQBESA-N	383.692	4.622	0	1	GJAF	
C[C@H]1Cc2ccc(F)cc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587731184	KRPVUZMARJJZNK-QQKBFRNYSA-N	378.260	4.697	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3ccc(F)cc3[nH]2)N1	587731859	LLIBQHDLTMXPNM-YYSFKGJASA-N	377.232	4.832	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C(=O)C3CC3)c2)N1	587814028	FOAVOFFLFXACMD-WLRWDXFRSA-N	388.280	4.805	0	1	GJAF	
Cc1oc2c(c1C)[C@@]1(CCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587831055	VOFCOBMTCOLGOE-OVWNDWIMSA-N	378.285	4.912	0	1	GJAF	
Cc1cc(C)c2c(c1)OCC[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587835176	NYDSXRGHETWAMX-RBZFPXEDSA-N	390.296	4.765	0	1	GJAF	
COc1ccc(/C=C\Cc2nc3ccc(OC(F)(F)F)cc3[nH]2)c(OC)c1	587928691	HHVPCSBQAPPVEN-ARJAWSKDSA-N	378.350	4.735	0	1	GJAF	
COc1ccccc1NC(=O)Nc1cccc(CNc2ncnc3ccccc23)c1	653794109	PDZLALBNCWOJER-UHFFFAOYSA-N	399.454	4.895	0	1	GJAF	
COc1c(F)ccc([C@@]2(C)c3ccsc3CCN2Cc2ccco2)c1F	962708996	QGEVRAGMKMQJHO-HXUWFJFHSA-N	375.440	4.950	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@H](c3csc(-c4ccccc4Cl)n3)c3cccc1c32	963017608	DATHFEOBKUJWNQ-YUNKPMOVSA-N	395.915	4.606	0	1	GJAF	
COc1ccc(C=C[C@@H]2C[C@H](C=Cc3ccc(OC)c(OC)c3)CO2)cc1OC	2356621843	SBQVFYLADYSTTR-VQTJNVASSA-N	396.483	4.853	0	1	GJAF	
O=C(COc1c(-c2ccccc2)oc2ccccc2c1=O)Nc1ccc(F)cc1	1978713	JADMBBUZKBJJSP-UHFFFAOYSA-N	389.382	4.617	0	1	GJAF	
CC(C)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12	13488836	ULESUYXKBCQNSS-QRWLVFNGSA-N	386.923	4.863	0	1	GJAF	
Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1	13673593	XOVQPMDPWLGVGL-UHFFFAOYSA-N	399.479	4.983	0	1	GJAF	
CCOC(=O)CCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1	13864239	XXIHPCZBVVEEQX-UHFFFAOYSA-N	396.439	4.668	0	1	GJAF	
Oc1cc2c(cc1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2	29123383	WSQAIMQATGLSLN-UHFFFAOYSA-N	395.355	4.564	0	1	GJAF	
CCCCCCOc1ccc(C(=O)CCN2CCOCC2)c(Cl)c1Cl	43016537	NGXVANUBCDCYFE-UHFFFAOYSA-N	388.335	4.858	0	1	GJAF	
CCOc1ccccc1-c1nc(CNCc2ccc(OC(F)(F)F)cc2)co1	72102226	OPVCGLXTVLAISL-UHFFFAOYSA-N	392.377	4.929	0	1	GJAF	
CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCC(C)CC3)nc2-c2ccco2)C1	82142371	NEZINHPQWXLORD-ROUUACIJSA-N	396.535	4.624	0	1	GJAF	
CCN(C)C(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1cccc(C)c1	82147616	KTFYYGPMDODERQ-UHFFFAOYSA-N	388.515	4.507	0	1	GJAF	
CCCCc1nc2nc(N(Cc3ccccc3)Cc3ccccc3)ccc2[nH]c1=O	82231470	LSCWDVHVWRLUOS-UHFFFAOYSA-N	398.510	4.868	0	1	GJAF	
CN[C@@H]1CC2=C3C(=CC2)C[C@]2(C)[C@@]45CCC(C)=C4C[C@@]2(CC[C@H]5C)[C@@H]3N2C[C@H]12	85548275	YATZCAKYTSPZHT-SKMRHYPNSA-N	376.588	4.984	0	1	GJAF	biogenic,in-vitro
O=C(NCC1CCCCC1)c1cccnc1NC(=O)c1cccc2ccccc12	95595982	FSQHUGISRUAOMQ-UHFFFAOYSA-N	387.483	4.797	0	1	GJAF	
Cn1cc(Sc2ccc(Cl)cc2)c(-c2ccc3ccc(C(N)=O)nc3c2)n1	96270416	OYPLADYECBDMNJ-UHFFFAOYSA-N	394.887	4.539	0	1	GJAF	
CN1[C@H]2CC[C@H]1CC(O)([C@@H]1c3ccccc3-c3ccc(Br)cc31)C2	101035220	QXKRLFHQZJJIMH-AUSJPIAWSA-N	384.317	4.549	0	1	GJAF	
CC1=C(C(=O)N2CCCCC2)[C@H](c2cccc(O)c2)C2=C(O)CC(C)(C)CC2=N1	103539651	NXTNIHMECOXDMS-NRFANRHFSA-N	394.515	4.849	0	1	GJAF	
O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccc3nsnc3c2)nc1	145028498	BZULHNXJHHTZBK-UHFFFAOYSA-N	396.472	4.770	0	1	GJAF	
Cc1ccc(-c2coc(Nc3cc(-c4ccc(C)cc4)n(C(N)=S)n3)n2)cc1	169350080	YVNKMFVCROYQPU-UHFFFAOYSA-N	389.484	4.657	0	1	GJAF	
O=C1C[C@@H](Sc2ccc(Cl)cc2Cl)N1C(=O)NCc1ccccc1	299854695	AGSVEFFFZYUDLE-MRXNPFEDSA-N	381.284	4.554	0	1	GJAF	
N=c1[nH]ccc2nc(/C=C/c3ccc(-c4ccc(Br)cc4)o3)[nH]c12	586998335	JLXLFZUONTUVOD-SOFGYWHQSA-N	381.233	4.563	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3cccnc3NCc3ccccc3)nc2c1	587230001	PSLAAWLWAPSQOM-UHFFFAOYSA-N	392.846	4.677	0	1	GJAF	
CCCCc1ccc(-n2cc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cn2)cc1	587430319	DKKXHDNICDHAMH-HYBUGGRVSA-N	388.467	4.712	0	1	GJAF	
O=C1C[C@H](c2ccc(N3CCOCC3)cc2Cl)Oc2c1ccc1c2CCCC1	587504931	JMFYHEASEMDCNH-JOCHJYFZSA-N	397.902	4.762	0	1	GJAF	
C[C@@H]1CSc2ccccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587617247	JKPYSSHZFHWTSS-ODMCQALKSA-N	390.460	4.991	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCOc3ccc(F)cc32)N1	587727374	BXOUSCFELXKZNC-JEOXALJRSA-N	394.259	4.678	0	1	GJAF	
C[C@@H](C[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)C(=O)OC(C)(C)C	587797372	WNYJHJAWQSVDKR-LYOVBCGYSA-N	386.305	4.531	0	1	GJAF	
O=Cc1cn(-c2nc(-c3cc4ccccc4oc3=O)cs2)nc1-c1ccccc1	653786049	BPTBYXXDOZTGMQ-UHFFFAOYSA-N	399.431	4.582	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1ccc(C(F)(F)F)c(F)c1)N(C)[C@@H](C)C2	962574123	SUKDLSCBGTXUDL-VOJFVSQTSA-N	383.385	4.828	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@]3(c1ccccc1)c1cc(C)ccc1N	963052561	FTDYSTJQFQMZGX-AREMUKBSSA-N	395.506	4.572	0	1	GJAF	
COc1cccc([C@]2(c3ccc(Cl)c(F)c3)NCCc3c(C)ccnc32)c1	963072718	UNPXWCOGESXWSQ-JOCHJYFZSA-N	382.866	4.629	0	1	GJAF	
COc1ccc2c(c1)OC[C@@H]1c3cc(OC)c(OCc4ccccc4)cc3O[C@@H]21	6484858	OYZJMWNTTGTNBX-DVECYGJZSA-N	390.435	4.893	0	1	GJAF	
COc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1	13740871	HDATZBFHKKNXAD-UHFFFAOYSA-N	384.451	4.624	0	1	GJAF	
Brc1ccc2ccn(CCN3CCCN(c4ccccc4)CC3)c2c1	13817621	FZRBUYBBOIQRGF-UHFFFAOYSA-N	398.348	4.616	0	1	GJAF	
O=C1Nc2ccccc2C(c2ccccc2F)=N[C@H]1C[C@@H]1CNc2ccccc21	28239790	OXSUDDPCTKVKFQ-QRQCRPRQSA-N	385.442	4.583	0	1	GJAF	
C[C@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)c1cccc(Cl)c1	40422925	PWNHDVZZHWUYBN-WMLDXEAASA-N	393.314	4.546	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCCCCC5)C[C@@]43C)[C@@H]1CC[C@@H]2O	40430517	SPCHKXKITVLJCM-UMTCVLDUSA-N	389.624	4.605	0	1	GJAF	
CC1=CC[C@H](COc2ccccc2)O[C@@]2(C1)C(=O)N(CC1CC1)c1ccccc12	66157335	UGEDTSADEDOHAA-PXDATVDWSA-N	389.495	4.843	0	1	GJAF	
CCC/C=C\CO[C@]1(c2ccc(Cl)cc2)SC=C(C)n2c1noc2=O	96914321	KYTNCWKDJZRCNR-OOFWQKGWSA-N	378.881	4.629	0	1	GJAF	
CC(=O)Nc1cccc2c(-c3cccc(NC(=O)c4nccs4)c3)ccnc12	103293089	OUEJDKCCSDXQQE-UHFFFAOYSA-N	388.452	4.569	0	1	GJAF	
CCc1ccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)cc1	103996848	BHMQHQQPZSTBQL-AVRDEDQJSA-N	395.499	4.779	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccn2)C2=C(O)CCCC2=N1	104007039	MFLSWPQZCCOZPJ-OAQYLSRUSA-N	377.419	4.668	0	1	GJAF	
CC1(C)Oc2ncnc(N)c2C=C1c1ccc([C@H]2CC[C@H](CC(=O)O)CC2)cc1	147284347	SVEGPVJRZMWTLZ-GASCZTMLSA-N	393.487	4.519	0	1	GJAF	
COc1c2ccoc2c(OC/C=C(\C)C/C=C/C(C)(C)O)c2oc(=O)ccc12	238744211	FNVIBSMXNBQKGD-NMMCDXKJSA-N	384.428	4.590	0	1	GJAF	
C1=CN2C=CC1=NCc1cccc(c1)CN=C1C=CN(C=C1)Cc1cccc(c1)C2	377500252	NSWHYLZLMGFRPK-UHFFFAOYSA-N	392.506	4.968	0	1	GJAF	
COC(=O)c1cc(Br)c2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1	586883842	LYIBOYCYSPNQNR-SAXDKJOGSA-N	389.293	4.580	0	1	GJAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1	586886023	AXMXFNQZBYWABM-YJYMSZOUSA-N	389.908	4.921	0	1	GJAF	
Clc1ncc(Br)c2nc(CCc3cc4ccccc4o3)[nH]c12	586902935	CVXHIIIXLKRPBC-UHFFFAOYSA-N	376.641	4.905	0	1	GJAF	
OCc1ccc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c2c1	587067984	FDJWNRVZEFBXIB-UHFFFAOYSA-N	390.830	4.821	0	1	GJAF	
C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cnc2[nH]1	587068946	GQJJECRFWWPLJQ-VIFPVBQESA-N	378.657	4.750	0	1	GJAF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2cccnc2[nH]1	587086882	NRBLRTYJJVECSB-CMDGGOBGSA-N	384.270	4.988	0	1	GJAF	
COC(=O)[C@H]1c2ccccc2-c2nc3cccc4c3c(c21)-c1ccccc1C4=O	587107319	QSNINKIKLJPBIH-NRFANRHFSA-N	377.399	4.732	0	1	GJAF	
O=C(O)c1ccc(F)c(-c2ccc(-c3nc4cc5cn[nH]c5cc4[nH]3)c(F)c2)c1	587138185	BMQYYMJOGTTWSJ-UHFFFAOYSA-N	390.349	4.750	0	1	GJAF	
COC(=O)c1cccc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c12	587149209	HYXUQOFCMKOFJD-FQEVSTJZSA-N	375.403	4.690	0	1	GJAF	
Nc1ccc(/C=C/c2nc3cc(Br)c(Br)cc3[nH]2)cc1	587252384	ZLXPDJVYDVDAKC-ZZXKWVIFSA-N	393.082	4.841	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc4oc5cc(N)ccc5c4c1)[C@@H](C2)C3=O	587433041	MJAOCSPHKFOLQR-UUOWRZLLSA-N	385.419	4.840	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(OCc4ccccc4)cc1)[C@@H](C2)C3=O	587441688	GUYSRESTZHCZOI-SQJMNOBHSA-N	386.447	4.937	0	1	GJAF	
COc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1OCC(F)F	587501275	BBPKJNRVHCNKLS-LJQANCHMSA-N	388.410	4.924	0	1	GJAF	
O=C(O)CCC(=O)Nc1c(-c2ccc(F)cc2F)[nH]c2cc(Cl)c(F)cc12	587629630	UQWVNCWSESZCNL-UHFFFAOYSA-N	396.752	4.709	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3ccc(Cl)cc32)N1	587694586	HGLWDFGGXRSZMB-MGNBDDOMSA-N	396.687	4.802	0	1	GJAF	
Cc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(F)c1F	587720081	MLJPDYLDVAYRMO-YPMLDQLKSA-N	384.239	4.973	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccnc(C(F)F)c2)N1	587722019	XOMGHZUBQPFJTI-VVVCHXIZSA-N	385.227	4.719	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CSCc3c(F)cccc32)N1	587740077	WCOCQDGFCLDICO-MGNBDDOMSA-N	396.300	4.752	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnc(-c3ccccc3)n2)N1	587774690	NWVYHRDLRLDWEY-BUXKBTBVSA-N	398.279	4.669	0	1	GJAF	
CCc1nc(C)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)s1	587852031	JNQIRTXHNWIXGM-VVVCHXIZSA-N	383.330	4.713	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(Br)cc1	587869326	GVBUOQRNRSLOSJ-UHFFFAOYSA-N	389.224	4.539	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(OCC(C)C)cc1	587871103	ZZZWEIYDRSHAPR-UHFFFAOYSA-N	382.435	4.811	0	1	GJAF	
COc1cccc(C(=O)c2ccc(-c3nc4c(Cl)ncc(C)c4[nH]3)cc2)c1	587933318	YENOIHKMNBHZOW-UHFFFAOYSA-N	377.831	4.826	0	1	GJAF	
COc1ccc(CC(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc1	1857543041	DLHDOJRHUKUDPV-UHFFFAOYSA-N	376.387	4.824	0	1	GJAF	
Cc1ccc(S(=O)(=O)n2c(NC(=O)OC(C)(C)C)cc3ccccc32)cc1	1857553298	GXNOBJGFYVBTSB-UHFFFAOYSA-N	386.473	4.534	0	1	GJAF	
N=C(N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1ccccc1	1857588587	VCVHKYALGNGEGS-UHFFFAOYSA-N	397.482	4.552	0	1	GJAF	
COc1ccc(-c2onc(-c3c(C)cc(C)cc3C)c2C2=NCCCN2)cc1	1629438	NWBBVTMWPWDMNB-UHFFFAOYSA-N	375.472	4.682	0	1	GJAF	
CCCCN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	13682553	ZNYFZRNKJSFVOR-UHFFFAOYSA-N	385.348	4.788	0	1	GJAF	
Cc1ccc2c(C(=O)c3cccc4ccccc34)cn(CCN3CCOCC3)c2c1	13742571	DDVFEKLZEPNGMS-UHFFFAOYSA-N	398.506	4.666	0	1	GJAF	
Cc1ccc([C@]2(Cn3ccnc3)OC[C@H](c3ccc(Br)cc3)O2)cc1	28768923	ULQNPVHCFHITRN-WOJBJXKFSA-N	399.288	4.595	0	1	GJAF	
CCO[C@@H](Cc1cccc(C2=NO[C@H](c3ccc(C(C)(C)C)cc3)C2)c1)C(=O)O	40938172	MNWORBKQJXPNSN-VXKWHMMOSA-N	395.499	4.882	0	1	GJAF	
CCc1c(C)nc2c(c1Nc1ccc(N3CCN(C)[C@H](C)C3)cc1)CCCC2	52962006	AWRXNUNJSQSZSP-QGZVFWFLSA-N	378.564	4.715	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccco2)n2c(nc3ccccc32)N1	64437206	RMHISYMPPYJOHW-FQEVSTJZSA-N	388.402	4.696	0	1	GJAF	
CC(C)(C)CCN1C[C@H]2CC[C@H](NC(=O)c3ccc(Cl)cc3Cl)[C@@H]2C1	66138847	XFFZKRBTUAINIL-QBIMZIAESA-N	383.363	4.870	0	1	GJAF	
CC[C@H](C)Cn1c(-c2cccnc2)nc2c(NCc3cccs3)ncnc21	82190267	XBIHBHFCBHMTNA-AWEZNQCLSA-N	378.505	4.608	0	1	GJAF	
CSCC[C@H](Nc1nc(-c2ccc(C(C)C)cc2)cs1)C(=O)NC(C)C	82191833	JKGQBYDHMYZGBL-KRWDZBQOSA-N	391.606	4.992	0	1	GJAF	
Cc1c(O)c(=O)ccn1CCCCCCNc1ccnc2cc(Cl)ccc12	96917521	PBMAULZJRRAVSA-UHFFFAOYSA-N	385.895	4.736	0	1	GJAF	
Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@@]23CCN1CC[C@@H](O)c1cccs1	100841980	RBIPSMFEMQGQTP-ZZLPTCMGSA-N	383.557	4.636	0	1	GJAF	
C[C@@]1(c2ccc(Cl)cc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O	138764160	NIDHHPPZZUQCEL-SFHVURJKSA-N	399.657	4.807	0	1	GJAF	
CCc1ccccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2	169702155	DYUBHKLGXUMBQN-UHFFFAOYSA-N	381.483	4.949	0	1	GJAF	
Cc1cc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2cc1F	586922531	VKIZMDWLDSHWNQ-UHFFFAOYSA-N	380.444	4.651	0	1	GJAF	
Cc1ccc(C)c2[nH]c(C[C@H]3CC(=O)Oc4cccc(Br)c43)nc12	587004114	QXIALZMVKVGUAX-LBPRGKRZSA-N	385.261	4.578	0	1	GJAF	
N=c1[nH]c(-c2cccc(-c3nc4ccc(F)c(Br)c4[nH]3)c2)cs1	587021728	PPSZYYOQNVDXRD-UHFFFAOYSA-N	389.253	4.668	0	1	GJAF	
Cc1c(-c2nc3cncc(Br)c3[nH]2)cnn1-c1ccc(Cl)cc1	587076616	XUFOPAFXTJHFIM-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2c(Cl)cnc(Cl)c2[nH]1	587080090	MYDPGMNHSDVQQJ-NSHDSACASA-N	380.666	4.642	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2c1	587196916	ZMLKMCFWCKCFMZ-UHFFFAOYSA-N	399.494	4.875	0	1	GJAF	
COC(=O)[C@@H](C(C)=O)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1	587362224	HBKQTMYWGQZMMA-FQEVSTJZSA-N	389.407	4.502	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccnc3c(Br)cccc13)O2	587371554	KSHRKYXOGPVLJR-QGZVFWFLSA-N	383.245	4.594	0	1	GJAF	
COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1COc1ccccc1	587401771	YHBIMJNGRPCCKM-QHCPKHFHSA-N	389.451	4.871	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1coc3ccc(Cl)cc3c1=O)CC2=O	587460339	HHHOBTZAJGHDGA-LJQANCHMSA-N	384.815	4.811	0	1	GJAF	
O=C1C[C@H](c2cc(Br)cnc2F)Oc2c1ccc1c2CCCC1	587507476	MWBDXMMSLQUOTN-MRXNPFEDSA-N	376.225	4.569	0	1	GJAF	
C[C@@]1(c2cc(F)cc(F)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587556360	JMFSYSXRKSCEGQ-UWJYYQICSA-N	386.325	4.687	0	1	GJAF	
CC1=C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(F)ccc2O1	587572212	UJBGTWMFGKWLTB-NFBKMPQASA-N	390.366	4.685	0	1	GJAF	
C[C@]1(CCOCc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587599488	XNFQIIVXWRERDZ-ZJSXRUAMSA-N	390.435	4.719	0	1	GJAF	
CCOc1ccc(-c2nn(C(=O)[C@H](C)CC)c(=O)c3ccccc23)cc1OCC	587668794	DNBLAENYGBTUIM-OAHLLOKOSA-N	394.471	4.547	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3ccc(F)cc3[nH]2)N1	587731857	LLIBQHDLTMXPNM-LZVRBXCZSA-N	377.232	4.832	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(-c3ccccc3)nc2)N1	587774378	MYFRMYKSBJKHKJ-CWTRNNRKSA-N	398.279	4.669	0	1	GJAF	
CC[C@]1(c2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587805470	FQSORJLGWBXDFB-HXPMCKFVSA-N	378.285	4.785	0	1	GJAF	
COc1cccc2c1C[C@@]1(CC2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587807636	KXEVDBUJKQEFRT-FKIZINRSSA-N	390.296	4.515	0	1	GJAF	
CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C	653746455	ZQKFNPVWSXKPCE-QMZDIEEXSA-N	379.500	4.872	0	1	GJAF	
Nc1ccccc1NC1=C[C@@]2(C[C@H](c3ccccc3)C1)NCCc1ccc(O)cc12	963339712	AXGFMCLIDNWVQP-FQRUVTKNSA-N	397.522	4.889	0	1	GJAF	
O=C(Nc1ccc2ncsc2c1)c1ccc(OC(F)F)c(OCC2CC2)c1	1857641169	SVMMLNGTIAAVHH-UHFFFAOYSA-N	390.411	4.939	0	1	GJAF	
COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)c1	1857652616	HEVZBNRRBCMZSY-UHFFFAOYSA-N	399.494	4.509	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1	1857753808	DSFGVGDSCPUGLO-SAABIXHNSA-N	388.851	4.550	0	1	GJAF	
Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)NC3CCCCC3)sc2n1	753905	HXVPGNKIUOHRDF-UHFFFAOYSA-N	386.565	4.607	0	1	GJAF	
COc1ccc2c(c1)N=C1CS[C@H](c3cccc(Br)c3)N1C2	1865072	HCAQRHPXCUKBBE-QGZVFWFLSA-N	375.291	4.749	0	1	GJAF	
CN1C(=O)[C@@H](Cc2cn(C)c3ccccc23)N=C(c2ccccc2)c2ccccc21	28242909	ZUNJALSOZNDXCD-JOCHJYFZSA-N	393.490	4.603	0	1	GJAF	
Cc1cc(CCCOc2c(C)cc(-c3noc(CC(F)(F)F)n3)cc2C)on1	28770089	RHBMXWNKQQUUET-UHFFFAOYSA-N	395.381	4.766	0	1	GJAF	
CCC1(CC)C(=O)N(c2ccccc2CSc2nc3ccccc3o2)C1=O	45316063	ILAHLBWANMPIDK-UHFFFAOYSA-N	380.469	4.800	0	1	GJAF	
CCN1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cc2)CC1	49072703	AJQVFVAJQHQUGW-UHFFFAOYSA-N	389.902	4.680	0	1	GJAF	
CN(C)CCCNc1cc(-c2ccccc2)nc2cc(-c3ccc(F)cc3)nn12	72183850	IDGBOJIKEWIHIE-UHFFFAOYSA-N	389.478	4.566	0	1	GJAF	
COc1cc(C/C(=C/c2ccc(Cl)c(Cl)c2)[N+](=O)[O-])cc(OC)c1OC	84669323	JPBLCHIEIHSGJP-MLPAPPSSSA-N	398.242	4.880	0	1	GJAF	
CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(CN3CCCCC3)ccc21	103245910	UWNUOIHSSBTGRY-RUZDIDTESA-N	396.550	4.927	0	1	GJAF	
CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2[C@@H]1c1ccc(O)c(OCC)c1	103345914	YSHRQMHIUFOHJH-HXUWFJFHSA-N	399.487	4.798	0	1	GJAF	
Cn1nc(-c2ccccc2)cc1-c1cnc(NC(=O)c2ccccc2F)s1	142572065	JVNCRCGGBGSBCK-UHFFFAOYSA-N	378.432	4.602	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(-c2cccc(F)c2)cc1	169362316	KKOXQJPACFVBPZ-YYSLJWMQSA-N	377.459	4.532	0	1	GJAF	
COc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(SC)c1	224885982	BGBUREGPNUSDAF-UHFFFAOYSA-N	392.480	4.922	0	1	GJAF	
C[C@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O	261177494	VGRCPALIWBYEPM-QTHZSOPISA-N	384.516	4.702	0	1	GJAF	in-vitro
C[C@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccccc1)c1cccc2ccccc12	299860469	GTFVRRNQXKKYRS-BTYIYWSLSA-N	376.481	4.961	0	1	GJAF	
CC(=O)c1ccc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1	586959680	LJRUDYMHTLQKSN-NDEPHWFRSA-N	388.492	4.804	0	1	GJAF	
Clc1cccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c12	586998431	JSTVUEPWCKGCRG-PLNGDYQASA-N	377.625	4.878	0	1	GJAF	
CCO[C@H](C)c1nc(C)c(-c2nc3ccc(Br)c(F)c3[nH]2)s1	587014419	LJBFRADQMWRSPB-MRVPVSSYSA-N	384.274	4.994	0	1	GJAF	
COc1cc(OC)c2[nH]c([C@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)nc2c1	587192341	UDHPFRUIOOIMPQ-IBGZPJMESA-N	397.475	4.536	0	1	GJAF	
CC(=O)c1ccc2nc([C@H](C(C)C)N(C)C(=O)OCc3ccccc3)[nH]c2c1	587197317	FACURZBJGFRWQP-FQEVSTJZSA-N	379.460	4.731	0	1	GJAF	
C[C@]1(c2cccc(O)c2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336253	SUPPGMMIMGJNQN-SIKLNZKXSA-N	382.362	4.650	0	1	GJAF	
COc1cccc(Oc2ccccc2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1	587442575	LTTIXFMFJAGLGE-NTKDMRAZSA-N	388.419	4.985	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(-c3cccnc3O)c1)CC2=O	587485691	JTUQYIVFXCPETC-NRFANRHFSA-N	375.424	4.819	0	1	GJAF	
CCOC(=O)CCC[C@@]1(c2ccccn2)CC(=O)c2ccc3c(c2O1)CCCC3	587513612	DFJPAJGTFLNRBU-DEOSSOPVSA-N	393.483	4.555	0	1	GJAF	
CCOP(=O)(C[C@@]1(CC)CC(=O)c2ccc3c(c2O1)CCCC3)OCC	587530830	HSUKKVFPVPYALJ-HXUWFJFHSA-N	380.421	4.946	0	1	GJAF	
CC[C@@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568800	NEEAJAPANFBLFU-UGKGYDQZSA-N	382.362	4.938	0	1	GJAF	
C[C@]1(c2ccc3ccccc3n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587587267	NHHLCCWNNXMNDH-ZJSXRUAMSA-N	383.403	4.817	0	1	GJAF	
CC[C@]1(C2CCC(OC)CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587598438	AWEHRSXCGVLDBD-UVLHFKGJSA-N	382.456	4.708	0	1	GJAF	
Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n(C2CCCC2)n1	587763882	NEFHCNNDEIQIJT-WLRWDXFRSA-N	392.316	4.832	0	1	GJAF	
Cc1cc2c([nH]1)CC(C)(C)C[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587806921	WQGDZTZPDLTLGL-ODXCJYRJSA-N	391.328	4.975	0	1	GJAF	
CCc1sc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1C	587869250	FJWMXYICFJTSJU-UHFFFAOYSA-N	395.406	4.593	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](c2ccc(CN3CCC3)cc2)(C2CC2)N1	962947496	NQHBKQZTUXIEHS-LVXARBLLSA-N	385.555	4.952	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CC(=O)c1cn(CC)nc1C)C(F)F	963231399	QXJKHJZXEKYNEX-NYHFZMIOSA-N	389.490	4.601	0	1	GJAF	
CC(C)N(C(=O)CSc1nc(Cc2ccccc2)nc2ccccc12)C(C)C	1342647	SJQFMLQMHRFLPI-UHFFFAOYSA-N	393.556	4.958	0	3	GJAF	
CN(C)C(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12	4081767	OPDSJVDKICADAE-PZJWPPBQSA-N	378.859	4.673	0	1	GJAF	
O=C(NC1CCCCCC1)[C@H]1CCCN(c2nc3ccccc3n3cccc23)C1	6782617	VZPVVAAPMAQPSS-SFHVURJKSA-N	390.531	4.543	0	1	GJAF	
CC(C)NCCCOc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C)cc2)cc1	13488935	LZMXLMWDXDQOJC-LJQANCHMSA-N	380.532	4.745	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@@]1(CC2)CC[C@H]2C[C@@H]1C2(C)C	15209947	KGRQMZNGTGLLGV-OLJPZDALSA-N	386.488	4.659	0	1	GJAF	
O=C(Nc1ccc2c(c1)CCC(F)(F)[C@@H]2O)c1cc2cc(Cl)ccc2[nH]1	40862061	OHJPBYMXOSKCAK-QGZVFWFLSA-N	376.790	4.689	0	1	GJAF	
CCC[C@@H](Nc1cncc(-c2ccc(O)c(OC(C)C)c2)n1)c1cccnc1	43019042	NHKSOCIZPLQPON-GOSISDBHSA-N	378.476	4.985	0	1	GJAF	
O=C(Nc1ccc(-c2c[nH]c(=O)c3ccccc23)cc1)N1CCc2ccccc21	145506751	FIICCIFGIGHGSR-UHFFFAOYSA-N	381.435	4.790	0	1	GJAF	
O=C(Nc1ccc(Cl)cn1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1	166459917	YTBGHKGAKSORTP-UHFFFAOYSA-N	392.846	4.535	0	1	GJAF	
CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)N[C@@H](C)C(=O)O	169622524	ONYVHICJBRWHPQ-RTYQQCFVSA-N	391.552	4.692	0	1	GJAF	
Cc1ccc(SCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c(C)c1	586963823	QZIWXZJMFFRSGB-UHFFFAOYSA-N	391.500	4.531	0	1	GJAF	
Cc1cc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2cc1Br	587042945	WIVQRHNWMXJLHI-DLBZAZTESA-N	388.334	4.580	0	1	GJAF	
Cc1c(-c2nc3c(Cl)c(Cl)cnc3[nH]2)nnn1Cc1ccc(Cl)cc1	587074296	RLERFIDBWDHFBF-UHFFFAOYSA-N	393.665	4.533	0	1	GJAF	
CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cc(Cl)nc(Cl)c2[nH]1	587201612	UJOKPRJSDJKDNC-UHFFFAOYSA-N	387.311	4.846	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C\N(C)C)(c1ccc(C(F)(F)F)cc1)O2	587382581	QHNDUYPWIRVUKL-ZTBDEIDFSA-N	390.405	4.532	0	1	GJAF	
COc1cccc(COc2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)c1	587399492	KJHLXTLUEXRHSU-QHCPKHFHSA-N	389.451	4.871	0	1	GJAF	
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587517466	NVYUGBGIYAJVCS-CMJOXMDJSA-N	385.504	4.546	0	1	GJAF	
Cc1ccc(F)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1F	587559659	YOEWRJNVEQJMBU-XMSQKQJNSA-N	382.362	4.856	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc2ccc(O)cc12	587608970	NNLVVVBRTSLRPF-XUZZJYLKSA-N	384.387	4.954	0	1	GJAF	
O=C(NC1CC1)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2cc(Cl)c(F)cc12	587628119	HXSVFJZEXFQNOS-UHFFFAOYSA-N	391.229	4.742	0	1	GJAF	
CCN(CC)[C@@H]1CCCC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587757317	UKQBZFAOKHSTJO-UPRAQXHNSA-N	383.349	4.602	0	1	GJAF	
CC1CCN(CC(C)(C)[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1	587769307	OIOZCEJTYLZCHF-IFXJQAMLSA-N	397.376	4.922	0	1	GJAF	
COc1ccc2cc(OCC(=O)n3nc4cc3Oc3ccc(F)cc3-4)ccc2c1	587873557	HKGAUKVSBIAABR-UHFFFAOYSA-N	390.370	4.676	0	1	GJAF	
O=C(COc1ccccc1C(F)(F)F)n1nc2cc1Oc1ccc(F)cc1-2	587873871	KTURUFPDHPXJLG-UHFFFAOYSA-N	378.281	4.533	0	1	GJAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2c(N)ccnc2[nH]1	587949361	TVQWSPWUABWHNU-ZRGWGRIASA-N	392.503	4.825	0	1	GJAF	
Cc1ccc(C(=O)O)c(C)c1NC(=O)c1cc(-c2cccc(CO)c2)ccc1F	653699653	ZKYCXNSABHUSTB-UHFFFAOYSA-N	393.414	4.552	0	1	GJAF	
COC(=O)C[C@@H]1Cc2ccccc2[C@H](CCN2CCC(c3ccccc3)CC2)O1	653831371	FMXAKFKRYBIZNH-UPVQGACJSA-N	393.527	4.502	0	1	GJAF	
COc1ccccc1NC(=O)C[C@]1(C)NCCc2cccc(-c3ccccc3)c21	962666504	KEAJOKZOABJLLN-VWLOTQADSA-N	386.495	4.752	0	1	GJAF	
COc1cccc(Nc2nccc3[nH]c(-c4cc(OC)cc(OC)c4)cc23)c1	1857592956	QJJAXQFRZGHRLE-UHFFFAOYSA-N	375.428	4.999	0	1	GJAF	
O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)O[C@H](C1CCCCC1)C2	72136678	LWQXCNBRBXZHDG-DOTOQJQBSA-N	376.909	4.697	0	3	GJAF	
CCCC[C@@H](CC)COC(=O)N(CCS(=O)(=O)O)C[C@H](CC)CCCC	5821755	SKGWNZVJQSBJEX-QZTJIDSGSA-N	393.590	4.746	0	1	GJAF	
CC(C)CC(C/C=C1\CC[C@](CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C	13684067	SEXDAQXIGRTJGA-HENLFXEDSA-N	396.568	4.669	0	1	GJAF	
O[C@@H](CN1[C@H]2CC[C@@H]1CC(c1ccccc1)C2)c1cccc(Br)c1	13766707	OPZPEBWJFYVOEI-KRIYCRJKSA-N	386.333	4.893	0	1	GJAF	
Fc1ccc2[nH]cc(CCCCN[C@@H]3COc4c(ccc5ncccc45)C3)c2c1	28821570	UGYHIEVIMMWPIF-IBGZPJMESA-N	389.474	4.771	0	1	GJAF	
CCCCNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2ccc(F)cc2)n1	82140431	HZRIJTFXULMACD-HZPDHXFCSA-N	384.499	4.613	0	1	GJAF	
Cn1cc(-c2[nH]c(=S)[nH]c(=O)c2-c2cn(C)c3ccccc23)c2ccccc21	84687104	GJFNJUVXGWIPEB-UHFFFAOYSA-N	386.480	4.750	0	1	GJAF	
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1	96284265	PAZVYPUVJSWDHK-UHFFFAOYSA-N	399.785	4.916	0	1	GJAF	
CCN(C(=O)c1ccccc1OCc1cccc(Cl)c1)[C@H]1CCC[C@H](N)C1	96286334	ORYQJHVDMPWBGP-OALUTQOASA-N	386.923	4.651	0	1	GJAF	
C[C@@H](C(=O)Nc1ccc([C@H]2CCCNC2)cc1)c1cccc(C(F)(F)F)c1	117724649	HFHIIYOTSCEWQK-PBHICJAKSA-N	376.422	4.915	0	1	GJAF	
CC1(C)Cc2cc(C(=O)O)ccc2N[C@@H]1c1cccc(N2C(=O)OCC2(C)C)c1	147456810	OLXYTDLOYPDBPF-LJQANCHMSA-N	394.471	4.856	0	1	GJAF	
O=S1(=O)Nc2c(cc(C(F)(F)F)c3cccnc23)-c2cc(Cl)ccc21	201618411	ZIPOZYGFMCGAMG-UHFFFAOYSA-N	384.766	4.688	0	1	GJAF	
CC(C)(NC(=O)c1ccc(C2CCCC2)c(OCC2CC2)n1)c1nccs1	206694165	DBLSLABRWLILHO-UHFFFAOYSA-N	385.533	4.650	0	1	GJAF	
Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)c(C)[nH]1	219087322	GHVVAFPHPGKWND-UHFFFAOYSA-N	398.510	4.893	0	1	GJAF	
CSc1nc(Nc2cccc(F)c2)c2cnn(CCc3ccccc3)c2n1	299868555	RSZTXRLXERZWOZ-UHFFFAOYSA-N	379.464	4.674	0	1	GJAF	
Cc1ccnc2[nH]c(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)nc12	587072394	VNPKBWCEJYZUCD-OAHLLOKOSA-N	386.883	4.728	0	1	GJAF	
CCOC(=O)c1ccc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c2c1	587137972	UZCHAEDDXKCVCS-UHFFFAOYSA-N	397.631	4.962	0	1	GJAF	
Fc1ccc2c(-c3nc4ccc(I)cc4[nH]3)coc2c1	587176049	ZZCVTATXDNXHGU-UHFFFAOYSA-N	378.144	4.720	0	1	GJAF	
O=C(/C=C\c1nc2cc(Br)cc(Cl)c2[nH]1)Nc1ccccc1	587245403	XQXLZLLGQMLANA-SREVYHEPSA-N	376.641	4.631	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1cc(Cl)ccc1N)O2	587377383	HFBZCVSHDWSWSR-JOCHJYFZSA-N	378.859	4.722	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1cc(F)c(F)c(F)c1)O2	587381019	FCHPPUGAJFIFOQ-QFIPXVFZSA-N	383.369	4.904	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(O)c1Br)CC2=O	587456299	MPGCEHLPKDZOIQ-MRXNPFEDSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCCC(=O)OC)(c1cccs1)CC2=O	587495743	SJPOPHQKMPIWRO-OAQYLSRUSA-N	388.485	4.610	0	1	GJAF	
CC[C@@H](C)c1ccc2[nH]c(-c3cnn(C)c3C)c(C(=O)c3cnn(C)c3C)c2c1	587640932	CQVLKFCQFPMGAZ-CYBMUJFWSA-N	389.503	4.663	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)c(O)c(Cl)c2)N1	587721253	PJGTUEMIVXPSEW-KWKYVRJSSA-N	388.639	4.710	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C(C)(C)CN2CCC[C@@H](C)C2)N1	587760843	MDKZIFSWHDOATC-BIENJYKASA-N	397.376	4.922	0	1	GJAF	
Cc1cccnc1[C@]1(C(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587771454	LSTJQMGUQURJGV-ORAYPTAESA-N	377.301	4.725	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc2ccccc2c1	587867574	KHQAWEQJOBYPIN-UHFFFAOYSA-N	397.356	4.814	0	1	GJAF	
C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccncc3)c2c1)c1ccccc1Cl	653849922	WYMDRUQTDACYEF-ZDUSSCGKSA-N	376.847	4.769	0	1	GJAF	
Fc1cccc2c1CCN([C@H]1CCSC1)[C@@H]2c1cnc(C(F)(F)F)s1	962697880	GVBXKNXDDYGECG-BONVTDFDSA-N	388.455	4.754	0	1	GJAF	
CCOC(=O)CCC[C@]1(c2cccc(F)c2)c2ccc(F)cc2C[C@H]2CCCN21	963097662	HGNOBZBTYKWCMO-QPPBQGQZSA-N	399.481	4.962	0	1	GJAF	
Cc1ccc([C@@]2(c3ccccc3C(F)(F)F)NCCc3ccc(O)cc32)cn1	963342056	QLGNSRYEXBNDMA-NRFANRHFSA-N	384.401	4.552	0	1	GJAF	
COc1ccccc1CNc1nc(C(F)(F)F)nc2sc3c(c12)CCC3	1857603026	TWQVSZCCSYWZSU-UHFFFAOYSA-N	379.407	4.820	0	1	GJAF	
O=c1oc2cc(O)ccc2cc1C1=NN(c2ccccc2)[C@H](c2ccccc2)C1	1857630561	IXFIVRXQKQKNMR-QFIPXVFZSA-N	382.419	4.854	0	1	GJAF	
C[C@@H](C(=O)Nc1cccnc1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1	1857632114	PFJCDMGJVFSZQR-CYBMUJFWSA-N	386.377	4.981	0	1	GJAF	
CC=C(C)[C@@H](O)C(C)=CC(C)=CC=CC=C[C@@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)C2(C)C	2356325604	PSEQDKOEUKPHCZ-PLUJKLCDSA-N	398.543	4.865	0	1	GJAF	
C[C@H](O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c([C@H](C)O)c3C1)CCC4)CCC2	1855681	ZHTIYCLFXYIHRK-NTKAPVGOSA-N	388.551	4.654	0	1	GJAF	
CCN(C(=O)c1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	4177478	LZZQFWVNKXLYCG-UHFFFAOYSA-N	391.311	4.666	0	1	GJAF	
O=C1NC[C@H](c2ccccc2)C12CCN([C@@H]1CCCC[C@@H]1c1ccccc1)CC2	13982640	MMAYPVADBNWURJ-WXFUMESZSA-N	388.555	4.709	0	1	GJAF	
CCCSc1nc(NC(C)=O)cc(OCc2ccc(Cl)cc2Cl)n1	14975624	ALKHYYXDOUGTKZ-UHFFFAOYSA-N	386.304	4.823	0	1	GJAF	
COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)ccc(F)c2F)cc1F	28387923	MWBPTDYGJJSODU-UHFFFAOYSA-N	392.398	4.850	0	1	GJAF	
CCCC(=O)NCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1	29039257	OPGJYOJXMZIXKB-UHFFFAOYSA-N	393.512	4.666	0	1	GJAF	
COc1cccc([C@@H](O)c2nnc(Nc3cc(C(F)(F)F)ccc3F)s2)c1	82078184	PPIJHRQFVWJMQL-CQSZACIVSA-N	399.369	4.530	0	1	GJAF	
FC(F)(F)Oc1cccc(-c2nnc3ccc(-c4ccc5c(c4)OCO5)cn23)c1	82082188	RHZOMHXARSXIEA-UHFFFAOYSA-N	399.328	4.691	0	1	GJAF	
CCN(C)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1cccc(C)c1	82147208	ZTNPJDDCPWGUHB-UHFFFAOYSA-N	394.906	4.809	0	1	GJAF	
CSCC[C@H](Nc1nc(-c2ccccc2)cs1)C(=O)NC1CCCCC1	82191868	DPPCFTPOBDHZTI-KRWDZBQOSA-N	389.590	4.793	0	1	GJAF	
CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)c(-c4ccccc4)c3)nc2c1	84671857	WSLDJBIBBVFJHZ-UHFFFAOYSA-N	380.444	4.830	0	1	GJAF	
Cc1cnc(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)[nH]1	84690533	GMVNSGUKXHWVSS-UHFFFAOYSA-N	398.466	4.920	0	1	GJAF	
Fc1ccc2[nH]cc([C@H]3CC[C@@H](NC[C@H]4COc5ccccc5O4)CC3)c2c1	101008648	FIUWSYFTOFHJOS-SZMVWBNQSA-N	380.463	4.763	0	1	GJAF	
O=C(c1ccccc1I)[C@H](c1ccccc1)c1ccccn1	169333177	BECLDHQQMNYCJB-GOSISDBHSA-N	399.231	4.701	0	1	GJAF	
CCc1cc(O)nc(SCc2nc3ccc(Oc4ccccc4)cc3[nH]2)n1	586966809	OAFRFLOKEKSBAV-UHFFFAOYSA-N	378.457	4.706	0	1	GJAF	
COc1cc(/C=C\c2nc3ccc(CO)cc3[nH]2)cc(Cl)c1OCC(C)C	587046005	BUKFMPRIIPDTMD-ALCCZGGFSA-N	386.879	4.922	0	1	GJAF	
COC(=O)c1cccc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c12	587122420	LQILYAFOMNCQPG-UHFFFAOYSA-N	396.390	4.682	0	1	GJAF	
CC(=O)c1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1	587183672	GHAQDYSLMKJEAL-YVMONPNESA-N	388.208	4.541	0	1	GJAF	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1	587233041	IETZLXZBIGTMOE-QWRGUYRKSA-N	385.386	4.622	0	1	GJAF	
O=C1c2ccc(O)cc2OC2(CCC3(CCCO3)CC2)[C@@H]1c1ccc(F)cc1	587355565	DUOZMNYGFWHOIO-RDABAPPSSA-N	382.431	4.752	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCc3csc(C)n3)cc1)O2	587412625	JRRXCULHUBYPEH-HXUWFJFHSA-N	380.469	4.628	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cnn(-c4cccc(Cl)c4)c1C)[C@@H](C2)C3=O	587422751	ZPTRRWLTWJENQE-HTAPYJJXSA-N	394.858	4.506	0	1	GJAF	
CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC=C(C)C	587441659	LQRPBOYYAVZTEA-HOYKHHGWSA-N	394.467	4.928	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc3c(c1)C(=C(C)C)NCC3)CC2=O	587488044	XLXDVJVYMFPRIT-QFIPXVFZSA-N	377.484	4.948	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)c(F)c(F)c1F	587559132	WEYCKVIXQKKNRL-JLTOFOAXSA-N	390.288	4.652	0	1	GJAF	
CCN(C)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587570505	IZWZLJYIXLUMBU-REWPJTCUSA-N	375.424	4.551	0	1	GJAF	
C[C@@]1(c2ccc3c(c2)CCCN3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592368	GSRBIIQZIITTOM-URXFXBBRSA-N	387.435	4.627	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CCCOCc1ccccc1	587595233	KILAJMHLDSPROJ-UNMCSNQZSA-N	390.435	4.719	0	1	GJAF	
CC(C)(C)[C@@]1(c2ccsc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587611605	GXGLGAYBYFZCAC-JTSKRJEESA-N	395.480	4.939	0	1	GJAF	
CC[C@H](C)c1ccc2[nH]c(C(=O)OC)c(C(=O)c3c(C)nn(CC)c3C)c2c1	587642261	KRTPPFMKHKAKIN-LBPRGKRZSA-N	381.476	4.532	0	1	GJAF	
O=C(c1ccccc1Cl)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587653174	DVILHSRUIVHSTF-UHFFFAOYSA-N	396.780	4.684	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3c(cc2Cl)OCO3)N1	587697179	MELHAAQCHLJZRS-CQLKUDPESA-N	398.659	4.594	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c(F)ccc(F)c2F)N1	587720048	QYLWTKFDWIUVPI-CQLKUDPESA-N	388.202	4.803	0	1	GJAF	
Cc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(F)c1F	587720078	MLJPDYLDVAYRMO-MLCYQJTMSA-N	384.239	4.973	0	1	GJAF	
COc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F	587726672	YRGHTELIONLVIJ-XTZNXHDOSA-N	382.248	4.534	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587760349	XUPRVOMMTOZSPE-WLRWDXFRSA-N	394.332	4.780	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cnc3ccoc3c2)N1	587777578	BAPJYXILPDTVAO-MGNBDDOMSA-N	375.241	4.527	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc3ccccc3cn2)N1	587778963	PGJOZIOZZSBZKY-ODXCJYRJSA-N	385.280	4.934	0	1	GJAF	
COc1cccc([C@@]2(C3CC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587804975	CDSSFGSNPBRGNR-FKIZINRSSA-N	390.296	4.785	0	1	GJAF	
CC(C)[C@@]1([C@@H]2CCCCC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21	587817815	BDYSBTUXUARIQA-TVZGQMOCSA-N	382.317	4.733	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc(Cl)c1	587860637	AKRBSIGKBCUYIU-UHFFFAOYSA-N	380.753	4.919	0	1	GJAF	
COc1cc(C2(c3nc4cc(F)cc(Br)c4[nH]3)CC2)ccc1C	587926400	GVAKEPYJQYMCCT-UHFFFAOYSA-N	375.241	4.861	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@H](c3ccc(-c4ccccc4Cl)o3)c3cccc1c32	963018764	DWOHIGXXAKQWOX-XMHCIUCPSA-N	378.859	4.743	0	1	GJAF	
Cc1cccc(-n2cc([C@H]3c4cccc(Br)c4CCN3C)cn2)c1	963289406	MDQHJJSKTVXNJE-FQEVSTJZSA-N	382.305	4.521	0	1	GJAF	
Cc1ncoc1C(=O)N1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1	12223682	DPDCNABHDYITJD-GOSISDBHSA-N	390.439	4.510	0	3	GJAF	
Cc1nc2cc(C(=O)N3CCc4ccccc43)ccc2n1-c1ccc(F)c(F)c1	17355368	MBMLWTHDJOKBCH-UHFFFAOYSA-N	389.405	4.815	0	3	GJAF	
COc1ccccc1CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccoc1	773786	LHHPVPRAFJPRMH-UHFFFAOYSA-N	392.386	4.679	0	1	GJAF	
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CCC[C@@H]1O	2005148	XBTDIGWGOZVBHQ-PMACEKPBSA-N	386.455	4.559	0	1	GJAF	
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](CC)[C@H](C)[C@@H]3O	6381611	XOWABSPOTMPCPU-HGQUKEQDSA-N	384.472	4.770	0	1	GJAF	
CC(C)(C)c1ncc(CSc2cnc(NC(=O)Cc3ccccc3)s2)o1	13490976	RETDFEDFSXGWJW-UHFFFAOYSA-N	387.530	4.902	0	1	GJAF	
Fc1ccc2[nH]c3c(c2c1)[C@@H]1CC[C@H](C3)N1CCCN1Cc2ccccc2C1	13861339	MPKSTKAGDZAZCI-XXBNENTESA-N	375.491	4.775	0	1	GJAF	
CC1=NC(C)=C(C(=O)OCC(C)C)[C@@H](c2ccccn2)/C1=C(\O)OCC(C)C	26571225	LDXSYLOYSFGWBY-ASBZNUFUSA-N	386.492	4.555	0	1	GJAF	
Cc1cc(C)cc(NC(=O)Cc2ccc(O[C@]3(C(=O)O)CCC[C@@H](C)C3)cc2)c1	27524875	CGKPLUACTOFGCG-VOIUYBSRSA-N	395.499	4.897	0	1	GJAF	
O=C(Cn1c(CC(F)(F)F)nc2cc(Cl)c(Cl)cc21)c1ccccn1	28817750	HMOFFXUEAIOVQA-UHFFFAOYSA-N	388.176	4.726	0	1	GJAF	
Cc1oc(-c2ccc(F)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O	28951949	VLQDGQDGXDVXMC-KRWDZBQOSA-N	395.430	4.915	0	1	GJAF	
Cc1c(C(=O)OCCCc2ccccc2)oc2cccc(OC3CCNCC3)c12	95557420	AKZZCMZHNXZTAN-UHFFFAOYSA-N	393.483	4.662	0	1	GJAF	
Cc1cccc(N2CCN(CC(=O)c3ccc(-c4ccccc4)cc3)CC2)c1C	103267936	MQZPGXFXRJBCIP-UHFFFAOYSA-N	384.523	4.975	0	1	GJAF	
FC(F)(F)c1cc(Br)cc2nc([C@@H]3COc4ccccc4O3)[nH]c12	116419899	LDNFSZBKOXDHDE-ZDUSSCGKSA-N	399.166	4.857	0	1	GJAF	
N=C(NCc1cn(C(=O)c2ccccc2)c2ccccc12)C(Cl)(Cl)Cl	169323731	BSEBIKZDTDWDCR-UHFFFAOYSA-N	394.689	4.767	0	1	GJAF	
Ic1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1	586889396	NAOOPZLFBKSGTB-RDTXWAMCSA-N	386.236	4.539	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3c(Cl)ncnc3Cl)nc3ccc(O)c1c23	586986543	MUMFBFREIVPHKM-UHFFFAOYSA-N	394.217	4.916	0	1	GJAF	
Cc1c(Br)cc2nc([C@H]3CSCN3C(=O)C(C)(C)C)[nH]c2c1C	587042213	JYDBZVBETCFASO-CYBMUJFWSA-N	396.354	4.562	0	1	GJAF	
Nc1c(F)cc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1F	587134407	FQEMSYBXLVBNGF-UHFFFAOYSA-N	392.125	4.872	0	1	GJAF	
CC[C@H](C)n1ncc(I)c1-c1nc2c(C)c(C)ccc2[nH]1	587181684	ZPSLPINRISGCBP-JTQLQIEISA-N	394.260	4.619	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350962	LYQSSTBHROGVSV-UPVQGACJSA-N	390.410	4.741	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCCN3CCCC[C@@H]3C)cc1)O2	587395450	MGBGAHZYMOWUPH-GAJHUEQPSA-N	394.515	4.537	0	1	GJAF	
COc1ccc(OC)c([C@@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c1	587401367	WWLXVBDHVBGLJF-DEOSSOPVSA-N	389.451	4.503	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1cccc(Br)c1Cl)[C@@H](C2)C3=O	587413399	OBDSVJKHCPCDEM-APPDUMDISA-N	379.637	4.600	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cccc4cc(O)[nH]c14)[C@@H](C2)C3=O	587437739	JPVIZCRFKRKFHE-DFBJGRDBSA-N	397.430	4.573	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1sc(Nc4ccccc4)nc1C)[C@@H](C2)C3=O	587449114	FBRDZKLXCRDIME-KSFYIVLOSA-N	392.480	4.867	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)(c1ccc(C)c(C)c1)CC2=O	587469994	ROUPATNTFNVFKF-BYUVYSIJSA-N	379.500	4.898	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC(=O)c3ccco3)cc1)CC2=O	587485403	VFYDFRUSVLSKDT-NRFANRHFSA-N	392.407	4.863	0	1	GJAF	
O=C1C[C@@H](COc2cccc(Br)c2)Oc2c1ccc1c2CCCC1	587504148	PKRVUJRVUGGPCI-INIZCTEOSA-N	387.273	4.741	0	1	GJAF	
CCOC(=O)CC[C@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3	587531556	LVJHZPMUPIOSRA-JOCHJYFZSA-N	384.497	4.831	0	1	GJAF	
C[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(F)ccc2O1	587570733	PFRUQZCZZPEIFK-ZGIXAACCSA-N	392.382	4.559	0	1	GJAF	
C[C@]1(c2cnn(C3CCCC3)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587580514	IMSZNJLLGALDEQ-NZQKXSOJSA-N	390.439	4.581	0	1	GJAF	
CCO[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C12CCCCC2	587599209	DFXGSAFJVYOPGO-NMMYMHLASA-N	394.467	4.852	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3ccc(F)cc32)N1	587729322	HDMBGVPLKGOAGM-JEOXALJRSA-N	378.260	4.841	0	1	GJAF	
COc1cc(C)c(/C=C/[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1	587775325	ZEWBEAWXURFMPV-JOEXVHRGSA-N	391.284	4.589	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](C)Oc2ccccc2O)N1	587795104	QPQFUWJEZZGTSH-CLUVUEOHSA-N	394.284	4.511	0	1	GJAF	
COc1ccc2c(c1)CC[C@@]1(C2)N[C@H](C)Cc2cc(Br)c(F)cc21	587806286	HFVBRSDYZDVFJK-ODXCJYRJSA-N	390.296	4.515	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cnc3ccsc3c2)N1	587855507	GLTQRXBTPMXYQN-MLCYQJTMSA-N	391.309	4.996	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(c2)NCCS3)N1	587857708	UHWJYPONLWENCP-MGNBDDOMSA-N	393.325	4.729	0	1	GJAF	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)n1nc2cc1Oc1ccc(F)cc1-2	587875587	RLOJEUGNBLGKER-HNNXBMFYSA-N	389.427	4.375	0	1	GJAF	
COc1cccc(C(=O)c2ccc(-c3nc4ncc(C(F)(F)F)cc4[nH]3)cc2)c1	587932953	SNJZQPNUVKLPIE-UHFFFAOYSA-N	397.356	4.883	0	1	GJAF	
COc1ccc2c(c1)CCC=C2Cc1nc2ccc(Br)c(O)c2[nH]1	587936127	ZIIJEQROICXKEL-UHFFFAOYSA-N	385.261	4.612	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccc(CN3CCC3)cc2)(C2CC2)N1	962947494	NQHBKQZTUXIEHS-HFZDXXHNSA-N	385.555	4.952	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(C(=O)OCC)c1c(C)[nH]c2ccccc12	963234745	VQQJVFLIVYRLAP-NSYGIPOTSA-N	390.527	4.940	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1ccc(F)cc1)c1cccc(F)c1	963603973	CURQYLZWAXSNCZ-IZHWHUGBSA-N	395.449	4.808	0	1	GJAF	
Cc1cccnc1NC(=O)Cc1ccc(Nc2ccnc(C(F)(F)F)c2)cc1	1857749297	NDWAVIQPCVVBIB-UHFFFAOYSA-N	386.377	4.729	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4oc(C(C)C)cc4c3O[C@@H]1CO2	3978441	DJDRQIXLFYUYAA-RTWAWAEBSA-N	394.423	4.693	0	3	GJAF	biogenic,in-vitro
Fc1ccc(-n2c(-c3cccc(Cl)c3)nn(CN3CCCC3)c2=S)cc1	66100780	ROLZEDBHHCSXCB-UHFFFAOYSA-N	388.899	4.916	0	1	GJAF	
FC(F)(F)c1cccc(-c2n[nH]c(-c3cccnc3NCc3ccncc3)n2)c1	66102161	UCXDNZBSWBLCCX-UHFFFAOYSA-N	396.376	4.560	0	1	GJAF	
COc1ccc(CNCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c(OC)c1	72103011	CHOSUQXIZKDCQE-UHFFFAOYSA-N	392.377	4.667	0	1	GJAF	
Cc1ccc(C2=NN(C3=NC(=O)CS3)[C@@H](c3ccccc3Cl)C2)cc1C	95572601	JMNWKILWCRGRGO-GOSISDBHSA-N	383.904	4.737	0	1	GJAF	
O[C@@H](CN1[C@H]2CC[C@H]1CC(c1ccccc1)C2)c1ccccc1Br	100799534	VNTZPQSLIJCQKU-WFXMLNOXSA-N	386.333	4.893	0	1	GJAF	
CCC(=O)C[C@H]1c2cc(Cl)ccc2N=C(n2cncn2)N1c1ccc(F)cc1	103176718	HKUBUECTJGVQAY-IBGZPJMESA-N	397.841	4.537	0	1	GJAF	
COc1cc(-c2ccc3ncnc(Nc4cc(O)ccc4F)c3c2)ccc1O	143197260	GQDIEXXTSJEMLK-UHFFFAOYSA-N	377.375	4.599	0	1	GJAF	
COc1cncc([C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)NCC[C@]5(C)[C@H]4CC[C@@]32C)c1	169225026	CFUADGMSZIMWFG-SGEJCHJDSA-N	394.559	4.863	0	1	GJAF	
COc1ccc2c(c1)[C@H](NC(=O)C(F)(F)F)[C@H]1CCCC[C@@]21c1ccccc1	169354665	DQDOEWOKFVJWQZ-SVFBPWRDSA-N	389.417	4.905	0	1	GJAF	
COc1ccc(-c2ccc3[nH]nc(NC(=O)C4CCCCC4)c3c2)cc1OC	299821303	JXFOZLHLAQBVEY-UHFFFAOYSA-N	379.460	4.766	0	1	GJAF	
Cc1nc(O)c(Cl)cc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586987091	ZZNFPFYXBUZESV-UHFFFAOYSA-N	388.810	4.881	0	1	GJAF	
CCOC(=O)[C@H](c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)C(F)(F)F	586993651	PFFQXFNJWCKTAF-SFHVURJKSA-N	399.368	4.964	0	1	GJAF	
CCCOc1cc2nc([C@@H](C)n3cc(Cl)cn3)[nH]c2cc1Br	587080233	SKYASYUARYEDTC-SECBINFHSA-N	383.677	4.573	0	1	GJAF	
Oc1cccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc12	587120140	TWCPKLYRCJTGSK-UHFFFAOYSA-N	395.344	4.664	0	1	GJAF	
COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccnc(Cl)c4[nH]3)cc2F)c1	587143378	FEKAKWJGZWICLO-UHFFFAOYSA-N	397.793	4.791	0	1	GJAF	
Cc1cc(Br)c2[nH]c(-c3ncc(Br)cc3F)nc2c1	587155785	RYZQQABIOMKOCN-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
CCCc1nc(-c2nc3c(F)c(F)c(Cl)cc3[nH]2)nn1-c1ccccc1F	587157201	XWASZLIREAJMAT-UHFFFAOYSA-N	391.784	4.834	0	1	GJAF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3cc(Br)ncc3[nH]2)c1	587241663	GMSKCXVQLFWBSE-UHFFFAOYSA-N	387.281	4.762	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3cc(F)ccc3C2)[C@@H]1c1ccc(F)cc1	587340661	YOTLADJCMCTGKB-VWNXMTODSA-N	392.401	4.957	0	1	GJAF	
C/C=C\CC[C@]1(CC(=O)OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587348643	HFVZRBPOLWHKLZ-PULLIULYSA-N	398.430	4.548	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(/C=C/C(=O)OC(C)(C)C)cc1)O2	587400980	PJELQAPCNOSIPW-OSICKASQSA-N	379.456	4.639	0	1	GJAF	
CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1O[C@@H](C)CC	587438837	ICLUEMJIHCAQIG-OLJPZDALSA-N	382.456	4.760	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(O)cc1OC(F)(F)F)CC2=O	587464687	VZVCKNUXZIRJRC-MRXNPFEDSA-N	382.334	4.655	0	1	GJAF	
C[C@]1(c2ccc(OC(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587554560	IQXHYYAIRWBMSB-PGRDOPGGSA-N	398.361	4.871	0	1	GJAF	
C[C@H](c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1)N(C)C	587574605	XUWQFALYGKYDCE-SJODRWRQSA-N	389.451	4.718	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCO[C@@H](c1ccccc1)C2	587619829	ZRRHLBPJCPPHGO-DPLHUUCSSA-N	388.419	4.644	0	1	GJAF	
COc1c(F)cccc1CC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587721595	PUJDQWRVHUXOFG-ZBEGNZNMSA-N	396.275	4.944	0	1	GJAF	
COc1cccc(OCc2ccc(-c3nc4cc(F)c(C(=O)O)cc4[nH]3)cc2)c1	587781125	PWUTYLSBTXALMB-UHFFFAOYSA-N	392.386	4.655	0	1	GJAF	
Oc1ccc(OCc2ccccc2)cc1-c1nc2c(Br)ccnc2[nH]1	587781796	DAASJVJHKLOOTO-UHFFFAOYSA-N	396.244	4.672	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(COCc2ccccc2)N1	587801781	NLZUTKWDJDZURU-BFUOFWGJSA-N	378.285	4.554	0	1	GJAF	
CSc1ccc(C(=O)[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587845981	PENGPDMCOQKKRZ-DYZYQPBXSA-N	394.309	4.768	0	1	GJAF	
CCOc1ccc(O[C@H](C)C(=O)n2nc(-c3cccc(F)c3)cc2OCC)cc1	587871074	YPPQOVVQVRGMNZ-OAHLLOKOSA-N	398.434	4.594	0	1	GJAF	
O=C(NC(=O)c1ccccc1F)N[C@H]1c2ccccc2-c2cc(Cl)ccc21	653794462	WXIPEURUKBAEPX-IBGZPJMESA-N	380.806	4.689	0	1	GJAF	
Oc1ccc([C@@]2(C(F)(F)F)NC3(CC3)Cc3ccc(Br)cc32)cc1	961318332	GFYBLWRXTMIPMM-QGZVFWFLSA-N	398.222	4.639	0	1	GJAF	
COc1cccc2c3c(cnc12)CCN[C@]3(c1cccc(C)c1)c1cnccc1C	963049203	VRENCZSTGFVJNX-AREMUKBSSA-N	395.506	4.693	0	1	GJAF	
CN1Cc2c(-c3ccc(CC(=O)O)cc3)[nH]c3nccc(c23)-c2cc(F)ccc21	1772629983	VGYKCNXWHQDKFY-UHFFFAOYSA-N	387.414	4.613	0	1	GJAF	
CCc1ccc(-c2cccc(C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1	1857602821	IGBDSERFWJPFMT-UHFFFAOYSA-N	377.440	4.568	0	1	GJAF	
CCN1[C@@H](C)c2sc(NC(C)=O)c(-c3nc4cnccc4s3)c2C[C@H]1C	1857604499	QDKJFSUDOMZIPK-MNOVXSKESA-N	386.546	4.706	0	1	GJAF	
Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1[C@H]1CCC[C@@H](O)C1	1857767690	SJAJBAHCGJNBDA-BJKOFHAPSA-N	396.575	4.895	0	1	GJAF	
COc1ccc(OC)c([C@H]2Nc3ccccc3N=C3CC(C)(C)CC(=O)[C@@H]32)c1	2462648	HWPGJRDKGWHACS-FGZHOGPDSA-N	378.472	4.948	0	1	GJAF	
CC(C)C[C@@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@@]2(C)C=C[C@@H](C(C)C)C[C@H]12	33645172	GCAXPYWXIWWHHT-QEHAJPSTSA-N	386.488	4.852	0	1	GJAF	in-man
CCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C	84587181	YUHAHDWXHHCLRS-UHFFFAOYSA-N	396.447	4.658	0	1	GJAF	
CC(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1	100636734	DLFAJEMBUBBWOX-KDURUIRLSA-N	385.577	4.594	0	1	GJAF	
COC(=O)Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1	103211881	ANJYXBMUBJYAGC-UHFFFAOYSA-N	396.661	4.745	0	1	GJAF	
CCC1=C(c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)c(O)c2CCC1	103247674	BWRGSIUAZKQCPM-UHFFFAOYSA-N	384.472	4.975	0	1	GJAF	
Nc1cnc(-c2ccc(-c3ccccc3C(=O)NC3CCCCC3)cc2F)cn1	224823532	IBVQUNRPSZLADZ-UHFFFAOYSA-N	390.462	4.594	0	1	GJAF	
Cc1ncc(-c2nc3cc(Br)c(F)cc3[nH]2)c(C)c1Br	586979134	QWBQZNUVLYYMAL-UHFFFAOYSA-N	399.061	4.906	0	1	GJAF	
Brc1ccc(COc2ccccc2-c2nc3cccnc3[nH]2)cc1	586997088	BJZDBTUCPAVICS-UHFFFAOYSA-N	380.245	4.966	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2cccc(Br)c2[nH]1)C(C)(C)C	587203242	DOHZJSUWKVOSTN-ZDUSSCGKSA-N	396.329	4.807	0	1	GJAF	
Cc1ccc(NC2(c3nc4ccc(OCCN(C)C)cc4[nH]3)CCCC2)cc1	587237546	SRAFSJYICZTHBJ-UHFFFAOYSA-N	378.520	4.693	0	1	GJAF	
CN(C)C1=C[C@]2(CC(C)(C)C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587339550	SBXXKBGRQKHJDX-ZJSXRUAMSA-N	395.474	4.895	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(OCCN3CCCC3)c1)CC2=O	587476018	SJYUJVYOFJGANB-HSZRJFAPSA-N	395.499	4.526	0	1	GJAF	
C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587514754	OSJFMTUBCAJHTP-GYCJOSAFSA-N	399.531	4.936	0	1	GJAF	
Cc1ccc(Cn2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc2=O)cc1	587518579	LMPLZPKEYUJVPC-XMMPIXPASA-N	399.490	4.790	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2ccc(F)cc2[nH]1	587566727	AGSCYOAPCUFIMK-SIKLNZKXSA-N	375.355	4.716	0	1	GJAF	
CC(C)[C@]1(c2ccc(F)cn2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587727831	DOZFDNPBJSZHDS-BBATYDOGSA-N	381.264	4.556	0	1	GJAF	
Cc1cc(C)cc(C(=O)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587814130	GEWIMSPCLKDPAB-KZULUSFZSA-N	376.269	4.663	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H](O)c1ccccc1	587859318	VZBFVHMHOZUIGT-GOSISDBHSA-N	391.254	4.629	0	1	GJAF	
Fc1ccc2c(c1)-c1cc(n(C(=S)Nc3cccc(Br)c3)n1)O2	587876293	NHVGRJOEXVQVSZ-UHFFFAOYSA-N	390.237	4.803	0	1	GJAF	
Cc1cccc(-c2nc(C)c(COc3ccc4c(c3)OC[C@@H]4CC(=O)O)s2)c1	653721763	QCQMKGLCTFOVKG-INIZCTEOSA-N	395.480	4.957	0	1	GJAF	
CCOC(=O)[C@]1(CCc2ccccc2)NCCc2cccc(-c3ccccc3)c21	962670532	RSIKQHUHABUGFY-AREMUKBSSA-N	385.507	4.891	0	1	GJAF	
Cc1nc(-c2ccccn2)sc1[C@]1(C)c2ccc(F)cc2C[C@@H]2CCCN21	963098710	GXFILXHMMUFDRH-JTSKRJEESA-N	379.504	4.937	0	1	GJAF	
O=C(O)c1cccc2c1[C@]1(c3ccccc3-2)c2c(F)cccc2C[C@H]2CCCN21	963099433	HERVXVSETWWRBG-CPJLOUKISA-N	385.438	4.817	0	1	GJAF	
CCCC[C@H](C(=O)OCC)[C@]1(C)c2cccc(Br)c2CCN1C	963280823	PRDROLMCBNJPDK-APWZRJJASA-N	382.342	4.522	0	1	GJAF	
NC(=O)c1ccc(Cc2ccccc2)cc1-c1cccc(C[C@@H](C(=O)O)C2CC2)c1	1857554331	RRBVXADNZFNDJD-XMMPIXPASA-N	399.490	4.697	0	1	GJAF	
CC(C)=CCC/C(C)=C/C[C@H]1Cc2c(O)cc(=O)n(CCCO)c2CC1(C)C	1857554746	QHTPJIXQHKIZGY-VBIXMBBUSA-N	387.564	4.760	0	1	GJAF	
O=C1Nc2ccc(Cl)cc2[C@@](OCC=C(Cl)Cl)(C(F)(F)F)O1	6567442	ZJWZAYHLKXPOMQ-NSHDSACASA-N	376.545	4.953	0	1	GJAF	
O=C1N[C@H](Cc2ccccc2)[C@H](Cc2ccccc2)n2c(=S)[nH]c3cccc1c32	27875910	DDOKEACZXICKSK-RTWAWAEBSA-N	399.519	4.837	0	1	GJAF	
Cc1cccc(NC(=O)Nc2ccc(-c3ccc(F)c4[nH]nc(N)c34)cc2)c1	28604330	NSKBZEAMNHXVRQ-UHFFFAOYSA-N	375.407	4.904	0	1	GJAF	
O=c1cc(CN(c2cncnc2)c2cccc(Cl)c2)c2ccc(F)c(F)c2[nH]1	82153372	PIIVPLCXXVONIY-UHFFFAOYSA-N	398.800	4.588	0	1	GJAF	
O=C(NCC1CC1)c1cnc(N2CCCC2)nc1-c1ccc(-c2ccccc2)cc1	82153529	WTTLMAFQQZBXTG-UHFFFAOYSA-N	398.510	4.551	0	1	GJAF	
Cc1ccc(/C=C/C(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1	95595469	GIICMCYXHDOVJJ-JXMROGBWSA-N	379.891	4.828	0	1	GJAF	
Cc1[nH]n2c(=O)cc(CSc3ccc(Cl)cc3)nc2c1-c1ccccc1	136766634	RGSAUDBLFVBPEZ-UHFFFAOYSA-N	381.888	4.944	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](C[C@@H](F)[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1	141079923	NCLAXUOMUSBCQQ-JCQPOSSFSA-N	385.523	4.541	0	1	GJAF	
CN1CCN(C(=O)[C@H](Cc2ccccc2)c2ccccc2)C[C@H]1c1ccccc1	254094430	VOJGKZZBNQKTQM-RPBOFIJWSA-N	384.523	4.528	0	1	GJAF	
O=C(O)c1ccc(/C=C2\SC(=O)N(CC34CC5CC(CC(C5)C3)C4)C2=O)cc1	474609795	VGFVAXSGPALLTC-LSCVHKIXSA-N	397.496	4.638	0	1	GJAF	
O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3ccc(Br)c(C(F)(F)F)c3[nH]1)C2	586885306	LWOLWZRTPHQQHD-LPEHRKFASA-N	399.210	4.983	0	1	GJAF	
CC(=O)c1ccc2nc(CSc3nccn3-c3ccc(C)cc3C)[nH]c2c1	586967193	ZDPKHYWUBSOOSB-UHFFFAOYSA-N	376.485	4.860	0	1	GJAF	
N[C@H](Cc1cccc(Br)c1)c1nc2ccc(C(F)(F)F)cc2[nH]1	586983410	CJEXDGDMJHSWOC-GFCCVEGCSA-N	384.199	4.587	0	1	GJAF	
O=C(Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)c1ccccc1F	586987281	CKTHZGHOPKUQPE-UHFFFAOYSA-N	383.378	4.716	0	1	GJAF	
Clc1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1	587003175	QTHWDUWPDYQRGZ-UHFFFAOYSA-N	375.657	4.571	0	1	GJAF	
N[C@@H](Cc1ccccc1Cl)c1nc2cc(Cl)cc(Br)c2[nH]1	587059705	VECIACOSJDWGMA-LBPRGKRZSA-N	385.092	4.875	0	1	GJAF	
Clc1ccccc1-c1nc(-c2nc3cc(Br)cnc3[nH]2)co1	587062191	DYIHSNJKMRBNHH-UHFFFAOYSA-N	375.613	4.696	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC[C@@](O)(c1cccc(F)c1)C3	587102561	AIOZDANGQBRARJ-SANMLTNESA-N	395.433	4.962	0	1	GJAF	
COc1cccc(-c2cc([C@]3(F)CCOC3=O)nc3c2oc2ccccc23)c1	587360908	TWCFYFBFDMDDAK-JOCHJYFZSA-N	377.371	4.768	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cccc(NC(=O)c4ccccc4)c1)[C@@H](C2)C3=O	587433725	VDELKBGGSDUSPC-CPJSRVTESA-N	399.446	4.610	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(Cc2ccccc2)CC[C@@H]1C	587474306	GFCRXUNGOOHOFS-BXKMTCNYSA-N	379.500	4.591	0	1	GJAF	
CCCOc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc2[nH]c(=N)oc12	587512191	VLMLSEWTHHNUPQ-LJQANCHMSA-N	392.455	4.614	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccnc(C(F)(F)F)c1	587559231	ZTZQROQXYZQWLX-APWZRJJASA-N	387.313	4.509	0	1	GJAF	
CC(C)(C)Oc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1	587590232	YFRILQIUXPAWJB-SIKLNZKXSA-N	391.423	4.667	0	1	GJAF	
Cc1cccc(C)c1OC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587594439	LLMSBDSZKCIAMX-RDPSFJRHSA-N	390.435	4.808	0	1	GJAF	
CCO[C@@H]1C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C1(CC)CC	587807935	FQPLJHKZAREXJK-IOHHAYIISA-N	384.333	4.933	0	1	GJAF	
N=C(N)Nc1ccc(CP(=O)(Oc2ccccc2)Oc2ccccc2)cc1	653708051	SUERLEAEQXSRKX-UHFFFAOYSA-N	381.372	4.843	0	1	GJAF	
Cn1cc(-c2ccc([C@@H]3c4ccsc4CCN3Cc3ccco3)s2)cn1	962716667	ZYSRZZUUZGKEHS-FQEVSTJZSA-N	381.526	4.951	0	1	GJAF	
CN1C(=O)C[C@H]2CN[C@@H](c3csc(-c4ccccc4Cl)n3)c3cccc1c32	963017600	DATHFEOBKUJWNQ-FKIZINRSSA-N	395.915	4.606	0	1	GJAF	
Cc1cc(Cl)cc2c1OCC[C@]21c2cccc(Br)c2CCN1C	963278315	AIHDSQDNPIELKF-IBGZPJMESA-N	392.724	4.925	0	1	GJAF	
C[C@]1(C(=O)OCc2ccc(C(=N)N)cc2)CCC/C1=C\CSc1ccccc1	13912512	FTQCYIWLHQJGIC-FOYGFLCZSA-N	394.540	4.923	0	1	GJAF	investigational
CCCC[C@]1(c2ccccc2)CC(=O)[C@H](SCCc2ccccc2)C(=O)O1	17783332	NYPQEOFCSZMDMA-JTHBVZDNSA-N	382.525	4.933	0	1	GJAF	
COc1ccc2c(c1)c(CCCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	28122424	FYQPAFBLVQREDS-UHFFFAOYSA-N	385.847	4.708	0	1	GJAF	
Cc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)ccc(F)c2F)cc1Cl	28372736	XQGKEIYUUUKXAH-UHFFFAOYSA-N	393.842	4.908	0	1	GJAF	
Cc1ccc([C@@]2(Cn3ccnc3)OC[C@H](c3ccc(Br)cc3)O2)cc1	28768922	ULQNPVHCFHITRN-UXHICEINSA-N	399.288	4.595	0	1	GJAF	
CCOc1ccc(-c2coc3cc(OC(F)F)cc(OCC)c3c2=O)cc1	28979988	YHVPOZDXGINYJF-UHFFFAOYSA-N	376.355	4.859	0	1	GJAF	
COC(=O)C1=CCC[C@H]2[C@@](C)(CCc3ccoc3)[C@@H](C)CC[C@]12COC(C)=O	32225599	XGJQGQBFGGRCLX-NQCBNZPSSA-N	388.504	4.707	0	1	GJAF	biogenic
COc1ccc2cc3[n+](cc2c1OC)CCc1cc(OCc2ccccc2)ccc1-3	45299245	SKKBVOBNGWPROT-UHFFFAOYSA-N	398.482	4.947	0	1	GJAF	
CCCCCCOc1cc(C(=O)OC2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc2n1	100643178	CKUTYLGHNWXIJF-ROUUACIJSA-N	396.531	4.976	0	1	GJAF	
COc1ccc(OC)c([C@@H]2C3=C(O)CCCC3=Nc3nc4ccccc4n32)c1	102749984	VHLQYGPSUCRLHV-OAQYLSRUSA-N	375.428	4.725	0	1	GJAF	
c1cc(SC2CC2)ccc1CN1CCC[C@H](Nc2ccc3[nH]ncc3c2)C1	114335916	XOGZXGLZHJWWDZ-IBGZPJMESA-N	378.545	4.894	0	1	GJAF	
CC(Nc1cccc(OC(F)(F)C(F)F)c1)=C1C(=O)c2ccccc2C1=O	138218006	GFFLTTXUTQJEJO-UHFFFAOYSA-N	379.309	4.688	0	1	GJAF	
O=C(O)c1c[nH]c2cc(F)c(-c3ccc(OCC[C@@H]4CCCO4)cc3)c(F)c12	217999184	XIMYTEHKYZIYMR-ZDUSSCGKSA-N	387.382	4.759	0	1	GJAF	
O=S(=O)(c1cccc(Cl)c1)N1CCCc2cc(-c3cccnc3)ccc21	299831206	YBLBGVFMEHXDQV-UHFFFAOYSA-N	384.888	4.544	0	1	GJAF	
Cc1cc(N(C)C(=O)c2ccccc2)ccc1C(O)(C(F)(F)F)C(F)(F)F	299832125	RUSDHZPJWPUYQM-UHFFFAOYSA-N	391.311	4.584	0	1	GJAF	
O=C1c2ccccc2-c2c1c(NCCN1CCCCC1)nc1ccc(Cl)cc21	299834546	JRUSSPHGLMTGEG-UHFFFAOYSA-N	391.902	4.997	0	1	GJAF	
Clc1cccc(C2(c3nc4c(Cl)c(Br)cnc4[nH]3)CC2)n1	587083899	BPRSBQIRFFZWTM-UHFFFAOYSA-N	384.064	4.502	0	1	GJAF	
COc1ccc(C(=O)c2ccccc2-c2nc3cc(F)cc(F)c3[nH]2)cc1F	587144344	MDUNPYZGCLRHEA-UHFFFAOYSA-N	382.341	4.887	0	1	GJAF	
Fc1ccc(I)cc1-c1nc2cnc3ccccc3c2[nH]1	587182671	NKNHNGYBRYGFOZ-UHFFFAOYSA-N	389.171	4.522	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cc(Br)c(F)cc2[nH]1	587233583	RDNVXDCQPJWBRY-JOYOIKCWSA-N	398.276	4.625	0	1	GJAF	
Cc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O	587346868	AKVNATVTOGEKLQ-FYYLOGMGSA-N	378.399	4.820	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](CCCc1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O	587422062	NJIYCNSLPPZNLJ-IAGOWNOFSA-N	376.374	4.853	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(Cl)cc1)(c1ncc[nH]1)CC2=O	587462854	QZJMKRXQLJHXQP-NRFANRHFSA-N	382.847	4.630	0	1	GJAF	
CC/C=C/C[C@H]1[C@H](CC(=O)O)CC[C@@]12CC(=O)c1ccc(O)c(CCC)c1O2	587488976	LQQQGEAGLZIXED-TVHRPYHRSA-N	386.488	4.906	0	1	GJAF	
Cn1c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)nc2ccc(Cl)cc21	587499327	LVWVKILZDDJEPF-QFIPXVFZSA-N	380.875	4.986	0	1	GJAF	
CC(=O)Oc1cccc2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)nc12	587522420	FHGFBWOQSQRIEF-JOCHJYFZSA-N	387.435	4.745	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnccc1C(F)(F)F	587549577	QXZWHHWWQWIGBM-QFBILLFUSA-N	387.313	4.509	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Cl)ncc1Cl	587551411	FABRGHOVIARUKS-QFBILLFUSA-N	388.206	4.797	0	1	GJAF	
Cn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(F)ccc21	587571888	SDZPWBGQYODNCG-NZQKXSOJSA-N	389.382	4.726	0	1	GJAF	
CCCn1nc(C2CC2)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587583033	SVOQVKIUHFAHSM-NZQKXSOJSA-N	390.439	4.579	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3c(cc2Cl)OCO3)N1	587698511	ONONKJXAFCVXEZ-QPFGOUBPSA-N	398.659	4.594	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(F)(F)F)cn2)N1	587710177	BYRJBYXVUNOYQN-GLEZIHRCSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3ccc(F)cc23)N1	587734856	RYHVCLBGXONSIS-YYSFKGJASA-N	377.232	4.832	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@H]2c2ccccn2)N1	587769511	GOGTVTAVRYBXQW-SPKLELGKSA-N	375.285	4.680	0	1	GJAF	
Cc1nc2cccc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2o1	587779638	VENDASDHZQDTPR-APBUJDDRSA-N	389.268	4.836	0	1	GJAF	
CC(C)Oc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587788940	AVLOUYYZYCCLPQ-BUXKBTBVSA-N	378.285	4.999	0	1	GJAF	
CSc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O	587845598	NSOBEJSDEXZGPG-XLFHBGCDSA-N	382.298	4.639	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)CSc1nc2ccccc2o1	587873041	UGDZXWFCJYOHLA-UHFFFAOYSA-N	397.431	4.662	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@@](c1ccccc1)(c1ccc(C(F)(F)F)cc1)NCC2	962919576	PXIMBEIVEYJFED-JOCHJYFZSA-N	399.460	5.000	0	1	GJAF	
CN1[C@H]2CCC[C@H]1CC(OC(=O)c1cn(CC(F)(F)F)c3ccc(F)cc13)C2	1772649224	CKIKUXKYDKONQK-KBPBESRZSA-N	398.400	4.515	0	1	GJAF	
COC(=O)CCC(=O)OC[C@]12CC[C@H](C)[C@@](C)(CCC(C)=O)[C@@H]1CCC=C2C	2356637345	PZMWBBAYOHYAOT-IKPGRFEGSA-N	392.536	4.631	0	1	GJAF	
CC1=C[C@H](CNCc2cccnc2)[C@@H](C(C)C)C[C@H]1Cc1nc2cccnc2[nH]1	2356652940	VJHAZZXGGCKJBR-PWRODBHTSA-N	389.547	4.540	0	1	GJAF	
CC[C@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(C(C)C)cc1	775665	NRHHFDVKRDNEKJ-YJBOKZPZSA-N	386.536	4.899	0	1	GJAF	
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC(=O)[C@@]21C	13543125	WHQYZHCEDYYAAN-CFXISUNGSA-N	388.548	4.894	0	1	GJAF	
O=C(Cc1cn(Cc2ccc(F)cc2)c2ccc(F)cc12)Nc1ccncc1	13556618	QZMCAAFXVALOJT-UHFFFAOYSA-N	377.394	4.544	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@@H]1C=C(C(C)C)CC[C@]1(C)C2	15209983	GOJIPFWYRKXSJU-WZONZLPQSA-N	386.488	4.825	0	1	GJAF	biogenic
O=C(NCc1ccccc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1	20149027	PDJZASCRQRBYQS-UHFFFAOYSA-N	376.847	4.655	0	1	GJAF	in-vivo
CCOC(=O)c1cn2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1C	28569357	CLMULWVBEYYEIZ-UHFFFAOYSA-N	388.427	4.750	0	1	GJAF	
Cc1cc(CCCCCCCOc2ccc(C3=NCCO3)cc2Cl)on1	28760067	LHFDVHPLPOZTCW-UHFFFAOYSA-N	376.884	4.985	0	1	GJAF	
Fc1ccc2c(c1)sc1nc(-c3ccc(I)cc3)cn12	71332960	CTGRQWBIKOBQOH-UHFFFAOYSA-N	394.212	4.960	0	1	GJAF	
CCCC[C@@H](O)C1=CC[C@@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@H]3C1	101338484	SUMQXEVYTGKYAA-VEYUFSJPSA-N	395.587	4.861	0	1	GJAF	
Cn1cc([C@H](C(=O)c2ccccc2)[C@@H]2C(=O)Nc3ccccc32)c2ccccc21	102907219	MEJJUXBGNDCWPO-XZOQPEGZSA-N	380.447	4.881	0	1	GJAF	
O=C(Nc1cccnc1)c1cc(-c2ccco2)nc2ccc(-c3cn[nH]c3)cc12	150220368	YWJXVSGAEQBADC-UHFFFAOYSA-N	381.395	4.532	0	1	GJAF	
COC(=O)[C@H]1c2c(n(C)c3ccccc23)[C@@H]2[C@H](C)[C@H](OC)c3ccccc3[C@@H]21	195376101	WTPSPZIZXKPPLJ-YCWHKHJISA-N	375.468	4.653	0	1	GJAF	
CCCC[C@H](/C=C1/C[C@](CO)(COC(=O)[C@H](CC)CCCC)OC1=O)CC	261085369	CLXYUHVWGLLPGS-JXVJIILWSA-N	382.541	4.567	0	1	GJAF	
CC(C)COc1cc2nc(CCc3cccc(O)c3)[nH]c2cc1Br	586896323	APBGHUJOTTYUNL-UHFFFAOYSA-N	389.293	4.851	0	1	GJAF	
CCCC(Br)(CCC)c1nc2c(Br)ccnc2[nH]1	586970251	CINVDMMDZSYKHY-UHFFFAOYSA-N	375.108	4.911	0	1	GJAF	
CSc1ccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2c1	586998639	MYUVPPBXWHYXIL-GORDUTHDSA-N	389.274	4.946	0	1	GJAF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3c(Br)ccnc3[nH]2)c1	587049708	DRTZMCKXSLRGHO-UHFFFAOYSA-N	393.672	4.635	0	1	GJAF	
Cc1c(-c2nc3ccc4c(c3[nH]2)CCCC4)nnn1Cc1ccc(Cl)cc1	587073112	BUEFKPIJIZAJAI-UHFFFAOYSA-N	377.879	4.710	0	1	GJAF	
Cn1cc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c(C(F)(F)F)c1	587113101	RPACXDZCKBVHAH-UHFFFAOYSA-N	380.114	4.628	0	1	GJAF	
Cc1cc(Br)c(-c2nc3ccc(Br)nc3[nH]2)cc1F	587138196	ZRXXNSFNSPLUBH-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
Nc1ccc(F)c(Cc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1	587141073	KMWLVDVFUXLXDX-UHFFFAOYSA-N	388.162	4.656	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OC(C)C)c(Br)c1)O2	587374990	AXCWQOOJJLELSD-GOSISDBHSA-N	390.277	4.833	0	1	GJAF	
C[C@@]1(c2ncc(Cl)s2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587375606	NBKLBUBAMHOVAP-QFBILLFUSA-N	389.835	4.916	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(O)ccc1Br)CC2=O	587456554	QVCNONOCGJRUKX-KRWDZBQOSA-N	377.234	4.519	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)Oc2ccc(OC)cc21	587475826	ASRXZXWERRNFFT-HSZRJFAPSA-N	382.456	4.775	0	1	GJAF	
C[C@@]1(c2cc(F)ccc2-n2ccnc2)CC(=O)c2ccc3c(c2O1)CCCC3	587500256	ALMYVKUWPATPEA-QHCPKHFHSA-N	376.431	4.771	0	1	GJAF	
CN(C)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Cl)c1	587542347	IRCHZFFYHGBAGC-KNQAVFIVSA-N	395.842	4.815	0	1	GJAF	
CC[C@@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587553420	AVGFNCVZWODKGX-UGKGYDQZSA-N	382.362	4.938	0	1	GJAF	
Cc1ccccc1-n1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1	587584031	YNNQQJUIXKOPQL-URXFXBBRSA-N	398.418	4.589	0	1	GJAF	
CCOc1c(OC)cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587594766	ITVXCRNNMFLXNH-XXBNENTESA-N	392.407	4.502	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3ccc(Cl)nc32)N1	587707403	VIYNXRDAAPFHGR-MLCYQJTMSA-N	395.703	4.751	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)c(O)c(Cl)c2)N1	587721265	PJGTUEMIVXPSEW-MLXNANBUSA-N	388.639	4.710	0	1	GJAF	
COc1cccc(OCc2ccc(-c3nc4cc(OC)c(OC)cc4[nH]3)cc2)c1	587781119	PSOMEQPTXKRDGY-UHFFFAOYSA-N	390.439	4.835	0	1	GJAF	
Fc1ccc2c(c1)-c1cc(n(-c3nccc(-c4ccc(OC(F)F)cc4)n3)n1)O2	587874335	VRFQIDRRFRKWBB-UHFFFAOYSA-N	396.328	4.843	0	1	GJAF	
Ic1cccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc12	587950884	GQRISINDFLHHJC-UHFFFAOYSA-N	390.224	4.766	0	1	GJAF	
CCCCCOc1cc2[nH]c(/C=C/C=C/C(=O)O)nc2cc1Br	587964662	AVKYVRBYHVEIJD-NSLJXJERSA-N	379.254	4.548	0	1	GJAF	
COc1ccc([C@@]2(/C=C/N(C)C)NCCc3cc(-c4ccccc4)ccc32)cc1	962661758	DKBOXBVRMFTSNO-UZQAFXRVSA-N	384.523	4.827	0	1	GJAF	
CCOC(=O)CC1CCC2(CC1)c1ccsc1CCN2Cc1cccnc1	963006201	IIUUMRDPLYUXRL-UHFFFAOYSA-N	384.545	4.540	0	1	GJAF	
O=C(O)CCCC[C@]1(c2cccc3ccccc23)NCCc2ccc(O)cc21	963343846	XHKZLNZVNUZCFQ-XMMPIXPASA-N	375.468	4.580	0	1	GJAF	
Cc1ccn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)n1	1772601093	HIFGJRFHVCLSBW-GVKWWOCJSA-N	398.591	4.780	0	1	GJAF	
CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H]2[C@@H]1CC[C@H](C(C)=C1CCCC1(C)C)C2(C)C	2356593457	KPMIZZYWCUSJAL-OSTWSGHESA-N	392.536	4.990	0	1	GJAF	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43/C=C\Br)[C@@H]1CC[C@@H]2O	28570600	REWRFXZVVOUSFK-MBYLRWFGSA-N	381.354	4.560	0	1	GJAF	
CC(=O)c1cccc(-c2cc3c(cc2F)c(=O)c2c(O)nsc2n3C2CC2)c1	28571247	HIMNMEMZWHWBRO-UHFFFAOYSA-N	394.427	4.660	0	1	GJAF	
Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(OCc3ccccn3)nc1)CC2	29552146	JAUCLRRAMDDXLZ-UHFFFAOYSA-N	394.862	4.612	0	1	GJAF	
COc1ccc(Oc2c(OC)cc(N[C@@H](C)CCCN)c3nccc(C)c23)cc1	40631965	XCTNSYFTCLHMMK-INIZCTEOSA-N	395.503	4.892	0	1	GJAF	
C[S@](=O)c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1	71316449	NURXYAPXMPWIJA-MUUNZHRXSA-N	398.507	4.760	0	1	GJAF	
O=C1COc2ccc(-c3nn(-c4ccc(F)cc4)cc3-c3ccccc3)cc2N1	72118330	YHXWKVJZEFFGQX-UHFFFAOYSA-N	385.398	4.676	0	1	GJAF	
CC[C@@H](Sc1ccc(-c2ccccc2)nn1)C(=O)N(CC)c1nc(C)cs1	84758923	NKRPIZZZOYMCEX-QGZVFWFLSA-N	398.557	4.832	0	1	GJAF	
CCCCCn1cc(C(=O)NOC)c(=O)c2ccc(Sc3ccccc3)cc21	95573614	XENACOZTWJREAQ-UHFFFAOYSA-N	396.512	4.634	0	1	GJAF	
CCNC(=O)Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](C2)N(CC1CCC1)CC3	101105920	CDJRHRPFKCSONV-BKULYWANSA-N	382.548	4.653	0	1	GJAF	
CCO/C(O)=C(/C(=O)Nc1ccccc1Cl)C1=NC(C)(C)Cc2ccccc21	102596054	PDGSHVHJZOTLHO-DYTRJAOYSA-N	398.890	4.909	0	1	GJAF	
COc1cc(C)c2[nH]c(=O)c3sccc3c2c1-c1ccc([C@@H](C)CN)c(F)c1	164994758	VGJCBNKCXZASKA-LBPRGKRZSA-N	396.487	4.928	0	1	GJAF	
COC(=O)[C@@H]1[C@@H](c2ccc(CCCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C	195429253	SVXULVSCQFVWRW-OLKYXYMISA-N	377.528	4.601	0	1	GJAF	
Cc1ccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2c1C	587019882	ZAEDBZBQGRAZKT-UHFFFAOYSA-N	377.473	4.871	0	1	GJAF	
Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cccc(C(C)(C)C)c4[nH]3)cc12	587036999	CTFTWVSITNTJOB-LBPRGKRZSA-N	395.532	4.608	0	1	GJAF	
Cc1c(Br)cnc2[nH]c(C3(Cc4ccc(Cl)cc4)CC3)nc12	587073883	QFWWKRUFXCUHMM-UHFFFAOYSA-N	376.685	4.957	0	1	GJAF	
N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(Cl)nc(Cl)c2[nH]1	587114412	TWRBXFJZIGYCMF-VIFPVBQESA-N	375.181	4.526	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Br)ccc(Cl)c1F)O2	587380935	DCHOQJWQACSUEL-CYBMUJFWSA-N	384.632	4.839	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1nc(-c4ccc(C)cc4C)cs1)[C@@H](C2)C3=O	587450872	LLXFRDYSQXOUCF-HRAATJIYSA-N	377.465	4.924	0	1	GJAF	
C[C@H]1Cc2ccc(F)cc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587733921	PEMWMVWAJFFAEV-QQKBFRNYSA-N	378.260	4.697	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2Cc2ccco2)N1	587757449	VOXQFRSDZWYBSZ-CWTRNNRKSA-N	389.268	4.655	0	1	GJAF	
CC(C)Oc1ncccc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587765349	CFFDIMOCCKDPRP-BUXKBTBVSA-N	393.300	4.568	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(/C=C/c2ccccc2O)N1	587831417	HHKKCRBXIJWSDK-BPEDBKPISA-N	376.269	4.757	0	1	GJAF	
CC(C)Cc1ncc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)s1	587854863	SCAPQWBGSDWEAB-DYZYQPBXSA-N	383.330	4.867	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3scnc3c2)N1	587858602	RWFWCXCOHOPROX-XLFHBGCDSA-N	377.282	4.822	0	1	GJAF	
COc1cc(C)c(-c2ccccc2C)cc1Nc1nc(C[C@@H](CO)OC)cs1	653886011	WAUBHYVHOWZPMH-KRWDZBQOSA-N	398.528	4.729	0	1	GJAF	
CC(=O)Oc1ccccc1[C@]1(c2ccc(C)cc2)NCCc2ccc(F)c(C)c21	962142902	HAYYABHSJAIKNC-VWLOTQADSA-N	389.470	4.805	0	1	GJAF	
Cc1cccc([C@@H]2c3cccc(Br)c3CCN2C)c1OC(F)F	963289068	IUIUPYVCIMLSBQ-INIZCTEOSA-N	382.248	4.936	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1cccc(OC(F)(F)C(F)F)c1	963633289	HMHFOMSNCRXZEO-ZMZPIMSZSA-N	399.384	4.564	0	1	GJAF	
CCCCCN=c1nc(Nc2ccc(F)cc2)[nH]c(Nc2ccc(F)cc2)n1	1772589874	XSEQWUVOAQUBKI-UHFFFAOYSA-N	384.434	4.661	0	1	GJAF	
CCCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C)[nH]c(=O)c12	13585097	GNXDGWDWXXLGAP-UHFFFAOYSA-N	385.682	4.720	0	1	GJAF	
O=C(O)c1cc(-c2ccc(Br)cc2)nc2c(CO)cc(Cl)cc12	27620891	DUOBHYYPJLHJLP-UHFFFAOYSA-N	392.636	4.508	0	1	GJAF	
O=C1NC[C@@H](c2ccccc2)C12CCN(C1(C3CCCC3)CCCCC1)CC2	38147583	SPHYUJYQSVBJNQ-QFIPXVFZSA-N	380.576	4.875	0	1	GJAF	
C[C@]1(COC(=O)c2ccccc2)Cc2ccccc2CN1C(=O)c1ccccc1	72184169	IZIKLIWGNWLSKX-RUZDIDTESA-N	385.463	4.501	0	1	GJAF	
CC(=O)C[C@@H](C)c1ccc(OC2CN(c3ccc(F)c(C(F)(F)F)n3)C2)cc1	96172955	IMMFROIOMZMYGD-GFCCVEGCSA-N	396.384	4.590	0	1	GJAF	
O=C(O)c1cc2ccc(-n3c(S)nnc3-c3ccc(Cl)cc3)cc2s1	96273187	HDQCJKSDEAWFPJ-UHFFFAOYSA-N	387.873	4.789	0	1	GJAF	
O=C(CCCc1ccc(Cl)c(Cl)c1)Nc1nc2ccccc2c(=O)s1	96905824	PASYOYBOSIYDEU-UHFFFAOYSA-N	393.295	4.925	0	1	GJAF	
NC1(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ncccc3-4)cc2)CCC1	169703891	LGQONMWQDOJDKI-UHFFFAOYSA-N	394.478	4.967	0	1	GJAF	
CCN1C(=O)C[C@@H](c2nc3c(C)cnc(Cl)c3[nH]2)[C@@H]1c1ccccc1Cl	587061062	IVHNZHKQJWYINC-PXAZEXFGSA-N	389.286	4.650	0	1	GJAF	
COC(=O)c1ccc2c(c1)-c1nc3cccc4c3c(c1C2)-c1ccccc1C4=O	587106246	HLCVBWJCRWLNSY-UHFFFAOYSA-N	377.399	4.804	0	1	GJAF	
COc1ccc(C(=O)c2ccccc2-c2nc3c(F)cnc(Cl)c3[nH]2)cc1F	587144495	MVHGJNIWCIVJJO-UHFFFAOYSA-N	399.784	4.796	0	1	GJAF	
Fc1cccc([C@H]2C[C@H]2c2nc3cccc(I)c3[nH]2)c1F	587151694	IGAWVFMTLPHLLG-NXEZZACHSA-N	396.178	4.717	0	1	GJAF	
O=C(CCCS(=O)(=O)c1ccc(F)cc1)c1coc2ccc(Cl)cc12	587279614	XXWVHTBBMGCBTM-UHFFFAOYSA-N	380.824	4.662	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3scnc32)[C@H]1c1ccc(F)cc1	587374254	OUWGBOZJNFEFPZ-GHTZIAJQSA-N	381.428	4.579	0	1	GJAF	
COc1ccc(-c2nc(C)c([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)s2)cc1	587411180	BLYAGRKELTUMTC-JOCHJYFZSA-N	394.496	4.898	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1ccc(N)cc1)(c1cc4ccccc4o1)[C@@H](C2)C3=O	587433796	WQASOOVYNWNNJD-DFBJGRDBSA-N	397.430	4.715	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](/C=C\N(C)C)(c1cc(F)cc(F)c1)CC2=O	587465843	HMMSJDMXZMAISC-BVGULUMVSA-N	387.426	4.559	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)NC1CCCCCCC1)CC2=O	587470442	NGXJRXPFXURCAG-HSZRJFAPSA-N	387.520	4.688	0	1	GJAF	
CCCc1c(O)ccc2c1OC1(CC2=O)[C@@H](C)CN(Cc2ccccc2)C[C@@H]1C	587475847	NATCFQSQJXTKSZ-ROUUACIJSA-N	393.527	4.837	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)[C@H]2C1	587518451	INOUCXLIRGGKHU-UXSWERMXSA-N	397.515	4.546	0	1	GJAF	
CCOc1ccc([C@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587527820	YWLSRVDBNMTNKN-DEOSSOPVSA-N	394.467	4.690	0	1	GJAF	
COC[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587547193	LCPLLJBHGUHINP-DENIHFKCSA-N	396.826	4.549	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCc1ncc(Cl)cc12	587552028	MKILHHVAVYSMBV-KNQAVFIVSA-N	393.826	4.634	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(C(F)(F)F)N1	587710539	SEZUNKSXZCBSCP-QLJPJBMISA-N	388.202	4.928	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C(F)(F)F)n2)N1	587718179	YSGOKLVRUFDWHL-GLEZIHRCSA-N	389.190	4.626	0	1	GJAF	
COc1ccc2c(c1)[C@@]1(CCC2)N[C@H](C)Cc2cc(Br)c(F)cc21	587805448	FIYAXCXOTFQMJI-MPBGBICISA-N	390.296	4.711	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(Br)s1	587872535	MKJZTHZPKSOJCD-UHFFFAOYSA-N	395.253	4.600	0	1	GJAF	
COc1ccc(CCCc2nc3cc(F)cc(Br)c3[nH]2)c(OC)c1	587928297	BKSPKUDGCYXVJO-UHFFFAOYSA-N	393.256	4.657	0	1	GJAF	
COc1cccc(-c2cc(O)cc(-c3nc4cc(OC)c(OC)cc4[nH]3)c2)c1	587933854	XBHNGZROTSLGSK-UHFFFAOYSA-N	376.412	4.628	0	1	GJAF	
COc1ccccc1/C=C\[C@]1(c2ccccc2)c2ccsc2CCN1C(N)=O	962719322	ZYFOJNWJSSIYOZ-OVTQYCMBSA-N	390.508	4.651	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@@H](c1ccc(SC3CCCC3)cc1)NCC2	962932614	SHQNBFRCMVMZPP-JOCHJYFZSA-N	380.557	4.658	0	1	GJAF	
C[C@@]1(c2cc3ccccc3s2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962973248	JSHZYPNXURLFNA-YJYMSZOUSA-N	393.842	4.695	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C(=O)OC)c1c[nH]c2ccc(Cl)cc12	963222608	BNRNTHMVJUGIQA-WNSKOXEYSA-N	396.918	4.895	0	1	GJAF	
CCOc1ccccc1[C@@]1(CCCCC(=O)O)NCCc2cc(Cl)ccc21	963391495	VDFKOOZQPLKPCH-QFIPXVFZSA-N	387.907	4.773	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)Nc2ccc(F)cc2)n(C[C@@H](O)c2ccccc2)n1	1772638027	BJKHCWYOZIDBLE-GOSISDBHSA-N	396.466	4.697	0	1	GJAF	
C[C@@H]1c2noc(-c3ccc4ccccc4n3)c2CCN1C(=O)c1ccc(F)cc1	1857539480	YZMKIGLDJXEFEW-CQSZACIVSA-N	387.414	4.788	0	1	GJAF	
O=C(Nc1cc(-c2nc(-c3ccco3)[nH]c2-c2ccc(F)cc2)ccn1)C1CC1	1857575269	WSBSGWDWALJLJA-UHFFFAOYSA-N	388.402	4.886	0	1	GJAF	
C[C@]12CC[C@H](O)[C@](C)(C(=O)O)[C@]1(C)CCc1cc3[nH]c4ccccc4c3cc1O2	2356436736	YNTOPUMYVJPJLZ-KELGSRBJSA-N	393.483	4.657	0	1	GJAF	
CC=CC=CC=CC=CC=C[C@@H](O)CC(=O)CC=C1CC=C(OC)[C@@H](OC)C1	2356766293	VLQMECSYKKPDHY-QPPBQGQZSA-N	384.516	4.763	0	1	GJAF	
CCCN(CCC)c1cc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)c(C)nn12	13583114	VSXXJLQNCKYOBZ-UHFFFAOYSA-N	394.567	4.717	0	1	GJAF	
O=C(O)[C@@H]1CCCN(CCO/C=C(/c2ccccc2)c2ccccc2Cl)C1	27103858	QJFYDLBMZFBGHW-HWLQVLAGSA-N	385.891	4.542	0	1	GJAF	
CN(C)CC[C@@H](NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1	28653887	WMGMQYFWOWPARV-GOSISDBHSA-N	398.856	4.711	0	1	GJAF	
COc1ccc2c(c1)NC1(CCN(CCCC(=O)c3ccc(F)cc3)CC1)N=N2	31901357	WKRHEYPXRKTQRA-UHFFFAOYSA-N	396.466	4.799	0	1	GJAF	
COC(=O)c1ccc(NCc2cncn2Cc2ccccc2)cc1-c1ccccc1	40952781	OJSIUCBKACIAKZ-UHFFFAOYSA-N	397.478	4.997	0	1	GJAF	
C[C@H]1C[C@H](OC(=O)C(Br)(C(F)(F)F)C(F)(F)F)CC[C@H]1C	68573927	KKEALHUQUNGCDL-GJMOJQLCSA-N	385.142	4.613	0	1	GJAF	biogenic
CC(=O)OC/C=C(\C)CC/C=C(\C)C(=O)OC/C=C(\C)CC/C=C(\C)C(=O)O	71281405	AGAVMZLTUOZPDI-MSCZLACJSA-N	392.492	4.523	0	1	GJAF	
CC[C@H](C)[C@H](Nc1nc(-c2ccc(C)cc2C)cs1)C(=O)NCC(F)(F)F	82195272	UBVDIWQRQDVHIQ-LRDDRELGSA-N	399.482	4.932	0	1	GJAF	
CN(C)CCOc1cc(NCc2ccccc2Br)ccc1Cl	95602852	YSMFBVKWVPHMJG-UHFFFAOYSA-N	383.717	4.655	0	1	GJAF	
Cn1nccc1-c1cccc(C2=Nc3ccc(C(F)(F)F)cc3NC(=O)C2)c1	101383378	HCTPTSYQIAECHU-UHFFFAOYSA-N	384.361	4.569	0	1	GJAF	
CCOc1cc(Br)ccc1[C@H]1COC(c2c(F)cccc2F)=N1	103287648	XQYRRNMWXUVLFY-CQSZACIVSA-N	382.204	4.644	0	1	GJAF	
C[C@H](C(=O)O)c1ccc(-c2cccc(OC(=O)NCc3ccccc3)c2)c(F)c1	143772856	PMXNCJIHYZGPJG-HNNXBMFYSA-N	393.414	4.969	0	1	GJAF	
C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C(=O)Nc3ccccc3)CC[C@H]12	261179616	VSFAEOLUWMPHBZ-SMIYNLNTSA-N	392.543	4.539	0	1	GJAF	
Cc1ccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2c1C	586960316	OMLDAFQGZZOCMO-QHCPKHFHSA-N	391.334	4.683	0	1	GJAF	
CSc1ccc2nc(CSc3nnc(-c4ccc(C)cc4)n3C)[nH]c2c1	586965888	UIBZUHIWRDVACN-UHFFFAOYSA-N	381.530	4.681	0	1	GJAF	
Clc1cc2nc(-c3ccnc(Cl)c3Br)[nH]c2nc1Cl	586979431	MGYKSLMAGKHOOW-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
Fc1c(Cl)cc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2c1F	587006309	DNMZZZRKUKANRB-UHFFFAOYSA-N	383.583	4.800	0	1	GJAF	
CCN1C(=O)C[C@@H](c2nc3ccc(F)c(F)c3[nH]2)[C@@H]1c1ccccc1Cl	587061619	ORZBQHNAHMIASY-ZMZPIMSZSA-N	375.806	4.572	0	1	GJAF	
O=C(O)c1ccc(F)c(-c2ccc(-c3nc4cc(Cl)ncc4[nH]3)c(F)c2)c1	587138961	XUYCQWYHLOIEDW-UHFFFAOYSA-N	385.757	4.922	0	1	GJAF	
COc1cc(F)ccc1-c1cccc(Cc2nc3ccc(CCO)cc3[nH]2)c1	587159184	LPGNVJPMVNNNRF-UHFFFAOYSA-N	376.431	4.503	0	1	GJAF	
Fc1ccc(-c2cnn(Cc3nc4ccc(OC(F)(F)F)cc4[nH]3)c2)cc1	587165154	KVYUPJVOCIRYQW-UHFFFAOYSA-N	376.313	4.512	0	1	GJAF	
CC(C)(C)OC(=O)N[C@@H](c1nc2cc(-n3cccn3)c(F)cc2[nH]1)C1CCCC1	587225058	JNXXQNQPXHVSQW-GOSISDBHSA-N	399.470	4.644	0	1	GJAF	
CNc1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587334974	IUWXRXUOOXBZAA-GMAHTHKFSA-N	377.415	4.847	0	1	GJAF	
CCOc1ccc2cc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c(Cl)nc2c1	587422898	VUELQHLPXRJCGB-VFNWGFHPSA-N	395.842	4.784	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(OC4CCCC4)c1)[C@@H](C2)C3=O	587444018	RXSLXMDDMCBEGC-GAJHUEQPSA-N	380.440	4.514	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@](C)(CC)Oc2ccc(N)cc21	587472330	GQANRIJEWHZTTA-XZOQPEGZSA-N	381.472	4.739	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1coc3ccc(CC)cc3c1=O)CC2=O	587483545	FVULWFHUBADILS-NRFANRHFSA-N	378.424	4.720	0	1	GJAF	
CC(=O)Nc1ccc2c(c1)CCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587512702	OIIADWKUBZWJBU-DEOSSOPVSA-N	375.468	4.721	0	1	GJAF	
O=C1C[C@@]2(CCCc3c2cnn3-c2ccccc2)Oc2c1ccc1c2CCCC1	587517819	VWBISCBMTGBBKS-RUZDIDTESA-N	384.479	4.948	0	1	GJAF	
C[C@]1(CCc2ccc(OC[C@@H]3CO3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587535141	IWHQURDOBQXNRV-NLFFAJNJSA-N	392.495	4.700	0	1	GJAF	
Cc1nc2[nH]c(COc3cccc(OCC(C)C)c3)nc2cc1Br	587566070	SOXZYMSZGIMQHQ-UHFFFAOYSA-N	390.281	4.643	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(-c2cnccn2)c1	587584874	ATOCPMXIUHNICA-QPPBQGQZSA-N	396.402	4.552	0	1	GJAF	
CCCC[C@H](O)[C@]1(CCCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587612816	WOSKVULNOUCKLP-JTAQYXEDSA-N	384.472	4.834	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCCF)cc2)N1	587714007	DTIZFAUVRHAMKD-CWTRNNRKSA-N	396.275	4.950	0	1	GJAF	
COc1cccc(-c2nc3cc(OCC(C)C)c(Br)cc3[nH]2)c1O	587786953	OBVSDILYDWIJIJ-UHFFFAOYSA-N	391.265	4.741	0	1	GJAF	
CC[C@@H](N[C@H](C)c1cnc[nH]1)c1ccc(Cl)c(C(=O)c2cccnc2)c1F	1772575652	MMCAIXPOYQOWCP-MLGOLLRUSA-N	386.858	4.630	0	1	GJAF	
Clc1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1Cl	1857546594	VHQQOVCBTKFBTM-UHFFFAOYSA-N	398.297	4.614	0	1	GJAF	
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(F)c1F	1857618200	UIOLKUHVCXIDFL-UHFFFAOYSA-N	393.861	4.565	0	1	GJAF	
COc1c(C)cc([C@@H](O)c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)cc1C	61903334	KAVRPSYJETXPNL-QGZVFWFLSA-N	376.378	4.803	0	3	GJAF	
CCCc1nc2ccc(C(=O)OC)cn2c1Cc1ccccc1C(F)(F)F	72137571	QPPROYHSQCGIOT-UHFFFAOYSA-N	376.378	4.683	0	3	GJAF	
CCOC(=O)C1=NC(c2ccccc2)(c2ccccc2)OC1=C(Cl)Cl	1629613	PTTHNFORTJLYKS-UHFFFAOYSA-N	376.239	4.569	0	1	GJAF	
O=C(Nc1ccc(F)cc1)c1cc2ccc(O)cc2o/c1=N\c1cccc(F)c1	1658207	BVVZYQFAYWLNNB-ROMGYVFFSA-N	392.361	4.901	0	1	GJAF	
CC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(OC)cc3Cl)ccnc21	3942990	FXOACBIOORTTBF-GOSISDBHSA-N	383.879	4.790	0	1	GJAF	
Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4c[nH]cn4)sc3c2)c(C)c1	13536498	ZODYUFPDGIKTAE-UHFFFAOYSA-N	377.473	4.941	0	1	GJAF	
Clc1ccc([C@@H]2CO[C@@](Cn3ccnc3)(c3ccccc3)O2)c(Cl)c1	28770454	UJOWQOKNROYLEP-RBUKOAKNSA-N	375.255	4.831	0	1	GJAF	
Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1c(F)cccc1F	72173169	NUCMFOMVSQZVCI-UHFFFAOYSA-N	397.755	4.935	0	1	GJAF	
COc1cc2nc(N3CCC(C)CC3)nc(NCc3cccs3)c2cc1OC	82119618	MNZMEDABSQYBNX-UHFFFAOYSA-N	398.532	4.557	0	1	GJAF	
C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)NCC3CCCCC3)c(-c3ccco3)n2)C1	82141964	VKDJIVCJXFQFPU-CALCHBBNSA-N	396.535	4.529	0	1	GJAF	
CCc1cnc(-c2cnc(NC[C@H]3CCCO3)nc2-c2ccccc2C)s1	82177379	IRNPSFPITFXMOA-OAHLLOKOSA-N	380.517	4.729	0	1	GJAF	
O[C@@H](C[C@H]1CCCCN1)c1cc(C(F)(F)F)nc2cc(C(F)(F)F)ccc12	169333973	UFQVGCIAYUSANP-ABAIWWIYSA-N	392.343	4.838	0	1	GJAF	
Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)C1C(C)(C)C1(C)C	299847352	CJJRTJUBMZIMQU-MJGOQNOKSA-N	383.580	4.679	0	1	GJAF	
Cc1cc(C)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc2c1	586939330	UQLMYBIQEQYWSV-KRWDZBQOSA-N	391.924	4.509	0	1	GJAF	
Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2cccc(S(N)(=O)=O)c2[nH]1	587073351	CLICZBRCUBFYNI-UHFFFAOYSA-N	397.887	4.506	0	1	GJAF	
Oc1ncnc2[nH]c(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)nc12	587074153	UCALJZAISNFNQN-VBKFSLOCSA-N	376.847	4.885	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)-c1ccccc1NC(=O)C4)-c1ccccc1C2=O	587096370	ITYRMHNIRYAMSQ-UHFFFAOYSA-N	376.415	4.916	0	1	GJAF	
Fc1ccc(-c2cnn(Cc3nc4cc(Br)cc(F)c4[nH]3)c2)cc1	587165303	PHTCPEMEPMVKKC-UHFFFAOYSA-N	389.203	4.515	0	1	GJAF	
O=C(c1ccc(-c2ccccc2)o1)c1c(CO)oc2cc(Br)cnc12	587275887	GTEPSWOQJVRLIS-UHFFFAOYSA-N	398.212	4.574	0	1	GJAF	
C[C@]12CC(=O)C[C@@]1(C)C[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587349592	GHIBZSPRTPSPKO-AZOUXBGGSA-N	394.442	4.798	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3cc(SC(=O)N(C)C)ccc31)O2	587410154	LRUMUGZZVDQDIA-JOCHJYFZSA-N	396.512	4.548	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc4noc(-c5ccccc5)c4c1)[C@@H](C2)C3=O	587438683	PVTJIZZETIJKJG-MBSDFSHPSA-N	383.403	4.992	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CC4(CCCCC4)Oc4cc(O)ccc41)[C@@H](C2)C3=O	587452805	LNTYBUXRMNKRHD-UUOWRZLLSA-N	392.451	4.529	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)ccc1Br)CC2=O	587455819	GPHZOWNOIZVFLH-GOSISDBHSA-N	391.261	4.822	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cncc3nc(C(C)(C)C)oc13)CC2=O	587486969	UZPGHXVFYGZJAH-GOSISDBHSA-N	380.444	4.885	0	1	GJAF	
Cc1ccc(-n2nnc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)cc1	587517612	QVXJZYOQPWZLEM-DEOSSOPVSA-N	387.483	4.644	0	1	GJAF	
CCOC(=O)c1cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)nc1C	587518989	SHOIEUIDVJWQQG-XMMPIXPASA-N	393.483	4.635	0	1	GJAF	
COC(=O)c1ccc2c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c2c1	587523845	IJEWVZRCMSNXDH-OAQYLSRUSA-N	375.424	4.540	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1nc(Cl)ccc1Cl	587552501	RZWBPEFWSUGJDG-DNVCBOLYSA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCCC2)cc1	587585041	CFMHPCSXCGZZMN-QPPBQGQZSA-N	387.435	4.695	0	1	GJAF	
Cc1c[nH]c2c1[C@@]1(CC(C)(C)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587589371	ODXJVVKJAGHERC-HYBUGGRVSA-N	389.451	4.858	0	1	GJAF	
CC(C)(C)c1nc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cs1	587615110	VUCNYMMKMZYLKT-LPHOPBHVSA-N	381.453	4.849	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Cl)cc2C(=O)O)N1	587693035	CFBGIWSHCVWWRG-PWJLMRLQSA-N	398.659	4.563	0	1	GJAF	
Cc1nn(C2CCCC2)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587764500	QQBHDESWQOLXHV-JEOXALJRSA-N	392.316	4.832	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccn2)(C2CCCC2)N1	587772579	OHOUZMJAEYAQNW-RBZFPXEDSA-N	389.312	4.951	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4ccnc(Br)c4[nH]3)c2)cc1O	587787860	YPUAQEQQZWQZML-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
CC(C)Oc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587791116	IIFRWCXFUCWXEH-BUXKBTBVSA-N	378.285	4.999	0	1	GJAF	
Cc1cc(C)c2c(c1)[C@]1(CCO2)N[C@H](C)Cc2ccc(F)c(Br)c21	587837039	YXIYVVJHBTVSLS-XCLFUZPHSA-N	390.296	4.765	0	1	GJAF	
COc1ccc(/C=C/Cc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c(OC)c1	587930257	RTNIFOZMXPHHPX-ONEGZZNKSA-N	380.341	4.994	0	1	GJAF	
CCn1cc([C@]2(C)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c2ccccc21	962637915	UKQVVLAEVJBPAT-VOIUYBSRSA-N	378.516	4.818	0	1	GJAF	
CCOC(=O)CCC[C@@]1(c2cccc(F)c2)c2ccc(F)cc2C[C@@H]2CCCN21	963097675	HGNOBZBTYKWCMO-XUZZJYLKSA-N	399.481	4.962	0	1	GJAF	
Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)[C@@H](C)C[C@H]([C@H]2C[C@H]3CC[C@H]2C3)C[C@H]1C	963492657	SPMBRPZVSIPWBX-JRKVMTPZSA-N	397.559	4.613	0	1	GJAF	
Cn1c(NCCc2ccc(-c3ccccc3)cc2)nc2cc(Cl)ccc2c1=O	1772571190	DPVUFBRPHUSAMJ-UHFFFAOYSA-N	389.886	4.909	0	1	GJAF	
CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(C4CCC4)cc3)C2)cc1	1772629763	IIDPWZQDSIGEGX-BXKMTCNYSA-N	378.516	4.809	0	1	GJAF	
Clc1ccc(-c2ccc(CNCC3CCNCC3)s2)c(Br)c1	1857651770	FSODQWRKUUGMIC-UHFFFAOYSA-N	399.785	4.920	0	1	GJAF	
C[C@@H]1C[C@@H](C)CN([C@@H](C(=O)NC2CCCCC2)c2ccnc3ccccc23)C1	195390372	IKYYEXASTCICNS-PMAPCBKXSA-N	379.548	4.703	0	3	GJAF	
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@@H]1CC[C@H](O)C1	26274253	UJWXPHLWGVGIBB-SJORKVTESA-N	386.455	4.559	0	1	GJAF	
O=C1C[C@H](O)C[C@@H](COc2c(Cl)cc(Cl)cc2CC2CCCCC2)O1	26748686	BFGMYVDTHQYEGR-CVEARBPZSA-N	387.303	4.562	0	1	GJAF	
CCCOCCCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2	28712038	AFYDOTIPYLHFKF-UHFFFAOYSA-N	394.600	4.648	0	1	GJAF	
COc1ccccc1N1CCN([C@@H](Cc2cccc(O)c2)c2ccccc2)CC1	29469300	ILCZMFSACNEMGK-DEOSSOPVSA-N	388.511	4.507	0	1	GJAF	
O=C(O)c1c(O)c(-c2ccc(Cl)cc2)nc2ccc(OC(F)(F)F)cc12	34803346	ZHXYAXWKDVOXQM-UHFFFAOYSA-N	383.709	4.858	0	1	GJAF	
CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(C(=O)O)cc2)oc1=O	36124589	LEGUEXHJORLUKZ-UHFFFAOYSA-N	382.437	4.985	0	1	GJAF	
COc1cccc(-c2cnc(N)nc2-c2c[nH]c3cccc(Br)c23)c1	72108037	SUFPUHQDHNFGBV-UHFFFAOYSA-N	395.260	4.645	0	1	GJAF	
COc1ccc(OC)c(CN(C(=O)C[18F])c2ccccc2Oc2ccccc2)c1	101621887	NSOMTOOLHNHIJA-MIGPCILRSA-N	394.433	4.999	0	1	GJAF	
C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1	102678689	HBVRPXVSDKRBIA-RHSMWYFYSA-N	380.517	4.510	0	1	GJAF	
COc1cccc(-c2nccnc2C2CN(c3ccc4cc(C)ccc4n3)C2)c1	139346426	LWOQORJIOSEUCU-UHFFFAOYSA-N	382.467	4.613	0	1	GJAF	
Cc1cnccc1NC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1	169303179	KMMLXBOLRJXXLA-UHFFFAOYSA-N	384.461	4.599	0	1	GJAF	
COc1ccc(CN[C@@H](c2ccc[nH]2)c2nnc(-c3cccc(Cl)c3)o2)cc1	169307904	IMNYSQPYDDMLOT-IBGZPJMESA-N	394.862	4.606	0	1	GJAF	
CN(c1cnc2ccccc2c1)c1nccc2c1CCN(Cc1ccccc1)C2	169322443	KKPRPQIKTSQVLK-UHFFFAOYSA-N	380.495	4.956	0	1	GJAF	
COc1cc(OC)c2c(=O)cc(-c3ccc(-c4ccc(F)nc4)cc3)oc2c1	169351494	LEWYIPZIOKAHGO-UHFFFAOYSA-N	377.371	4.678	0	1	GJAF	
CC1=C(c2ccc3nc(/C=C/c4cccc(Cl)c4Cl)[nH]c3c2)NNC(=O)C1	587053636	HLORKHYRKODFFF-SOFGYWHQSA-N	399.281	4.796	0	1	GJAF	
Clc1ccc(CN2CCC[C@@H]2c2nc3ccnc(Br)c3[nH]2)cc1	587074341	SSGKATKAIAYJEH-CQSZACIVSA-N	391.700	4.711	0	1	GJAF	
Cc1csc([C@@](O)(Cc2nc3ccc(C(C)(C)C)cc3[nH]2)C(F)(F)F)n1	587094704	TYISWDDEQIHHRQ-KRWDZBQOSA-N	383.439	4.618	0	1	GJAF	
COc1cc(CCc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)ccc1O	587107747	UVEMDAZLDWXRBQ-UHFFFAOYSA-N	381.431	4.946	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3cc(Cl)cc(Cl)c3[nH]2)C(F)(F)C1	587131926	GFJZXQQTAKLFOD-VIFPVBQESA-N	392.233	4.839	0	1	GJAF	
CCS(=O)(=O)c1ccc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c2c1	587145130	IPWFLIKGUVPJNH-UHFFFAOYSA-N	398.434	4.969	0	1	GJAF	
CCC1(CC)[C@H](OC)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587353523	QWWZRZDQUXPGJV-ZRCGQRJVSA-N	384.447	4.854	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc4cc5c(cc4nc1Cl)CCC5)[C@@H](C2)C3=O	587423315	WQRMMDMYSKPJTI-KSFYIVLOSA-N	391.854	4.874	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1csc(-c4csc(C)n4)c1)[C@@H](C2)C3=O	587450272	IJCOMJCIFDVMGM-VBKZILBWSA-N	383.494	4.851	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1F)(C1CCN(C)CC1)CC2=O	587466080	JOBGPARMHOIFAG-DEOSSOPVSA-N	397.490	4.686	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2cccc(F)c12	587569455	LICVAJXZYMBNIM-SIKLNZKXSA-N	375.355	4.716	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(C3CCCCC3)CC2)N1	587768863	MWCXZIXHVUSNHI-AWEZNQCLSA-N	395.360	4.746	0	1	GJAF	
CCCOc1cccc(Cc2nc3ccc(I)cc3[nH]2)c1	587778546	MIPCLYFHDUVKMQ-UHFFFAOYSA-N	392.240	4.547	0	1	GJAF	
Clc1cccc2sc3c(OC[C@@H]4CCCN4)nc(-c4ccncc4)nc3c12	653667544	CVGXKIHRXVZAKE-ZDUSSCGKSA-N	396.903	4.691	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1ccc(C(F)(F)F)c(F)c1)N(C)[C@H](C)C2	962574126	SUKDLSCBGTXUDL-ZMZPIMSZSA-N	383.385	4.828	0	1	GJAF	
COc1ccc(C(F)(F)F)cc1[C@]1(C)N[C@@H](C)Cc2c(OC)ccc(OC)c21	963637677	TVAISJDCAJSPJG-YUNKPMOVSA-N	395.421	4.529	0	1	GJAF	
O=C(O)[C@@H]1C[C@H]1[C@H]1CCc2cc(-c3cc(OC(F)(F)F)ccc3F)ccc2O1	1772629232	WMWFFHNBBDQENV-IIDMSEBBSA-N	396.336	4.806	0	1	GJAF	
CCN(CC)C(=O)OC1=C(c2ccccc2)Oc2cccnc2-n2cccc21	13491319	KWIRXYGAYVTROX-UHFFFAOYSA-N	375.428	4.569	0	1	GJAF	
Cc1ccc(C(=O)N2CSC[C@@H]2c2nc(-c3cccc(Cl)c3)no2)s1	34886872	AUSNSOZGIUAIGQ-CYBMUJFWSA-N	391.905	4.648	0	1	GJAF	
C[C@H](Oc1ccccc1Cl)C(=O)N(C[C@H]1CCCN1)c1cccc(Cl)c1	40848508	LRHIFNYSHGEQAX-GOEBONIOSA-N	393.314	4.546	0	1	GJAF	
Cc1c([C@H](O)C2CCN(C(=O)Nc3cccnc3)CC2)sc2ccccc12	43122575	VWZIKANMNMUDBM-LJQANCHMSA-N	381.501	4.582	0	1	GJAF	
CCCCNC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12	45392457	FNAWEZUMHMJQKN-ZDUSSCGKSA-N	380.332	4.696	0	1	GJAF	
O=c1[nH]c(SCc2ccccc2Cl)c2c(c1Br)CCCC2	73164688	IJQCBGJGWFOKBS-UHFFFAOYSA-N	384.726	4.962	0	1	GJAF	
CCCC[C@@H]1CN2[C@@H](CC[C@@H](C)[C@@H]2c2ccc(Br)cc2)C(=O)O1	96017959	DGYXEKWZWITCNQ-NKGKWGDASA-N	380.326	4.706	0	1	GJAF	
O=C(Nc1c(OCc2ccc(Cl)cc2)cccc1C(=O)O)c1ccccc1	146059095	YSFMDHPNWDFPGO-UHFFFAOYSA-N	381.815	4.870	0	1	GJAF	in-vitro
Cc1ccc(S(=O)(=O)N2N=C3CCCC[C@@H]3[C@@H]2c2ccc(Cl)cc2)cc1	169296085	NDKMHLKLWMXKIY-ICSRJNTNSA-N	388.920	4.940	0	1	GJAF	
CN1CCC(n2cc(-c3ccc4c(c3)CC[C@@H]4N=O)c(-c3ccncc3)n2)CC1	169686130	DJXMCIWYEITNAK-QFIPXVFZSA-N	387.487	4.633	0	1	GJAF	
COC(=O)[C@H]1[C@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2CCCc1ccccc1	253635331	XFTMPSNNVZPRHJ-ACESQOTJSA-N	381.491	4.568	0	1	GJAF	
Cc1cc(C(=O)N[C@H](CC(=O)O)c2ccc(-c3ccccc3)cc2)cc(Cl)n1	261101997	GOHKADMJFZZDCS-LJQANCHMSA-N	394.858	4.656	0	1	GJAF	
O=C(Nc1cccc(F)c1)Nc1nc(-c2cc3ccccc3oc2=O)cs1	261155866	PXSVTTSZQZSMJW-UHFFFAOYSA-N	381.388	4.700	0	1	GJAF	
COc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC	473135988	MKFOSSOUEAENMG-ACCUITESSA-N	385.419	4.675	0	1	GJAF	
O=C(Nc1ccc(Cc2nc3ccccc3[nH]2)cc1)c1ccc(Br)o1	587007900	PUWVORSMRTXJGM-UHFFFAOYSA-N	396.244	4.762	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCc3cc(F)c(O)cc32)[C@H]1c1ccc(F)cc1	587338114	SWNCCBJRGSOGBU-GMAHTHKFSA-N	394.373	4.577	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(C)(C)c3ccc(Br)cc31)O2	587371171	JBKHIIYINFQNIA-FQEVSTJZSA-N	386.289	4.882	0	1	GJAF	
C[C@@]1(c2cc(C=O)cs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587379193	XGSWRMZPYLFVPB-CTNGQTDRSA-N	382.412	4.680	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CCCCc4cc(Br)ccc41)[C@@H](C2)C3=O	587419120	SJEKKWLZQYGQRT-LAUBAEHRSA-N	399.284	4.827	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cccc4cnccc14)[C@@H](C2)C3=O	587436174	MVPRANQLQBROPX-NVQXNPDNSA-N	393.442	4.935	0	1	GJAF	
COc1cc2c3c(c1)O[C@](c1c(C(C)C)nn4ccccc14)(C(C)C)[C@@H](C2)C3=O	587436539	QNEJCDNAMPKXPZ-BXKMTCNYSA-N	390.483	4.765	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(Cl)c(O)c(OCC)c1)CC2=O	587461904	VCQLZRMZTBCQCV-QGZVFWFLSA-N	376.836	4.809	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1nc3ccc(Cl)cc3n1C)CC2=O	587462970	SCADHOGLMKTNRQ-NRFANRHFSA-N	384.863	4.765	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ncc(F)cc1Br)CC2=O	587472468	RDIYMWOVLPKABU-SFHVURJKSA-N	394.240	4.522	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H](C)CN(Cc2ccccc2)C[C@H]1C	587475843	NATCFQSQJXTKSZ-FLJMWOENSA-N	393.527	4.837	0	1	GJAF	
Cc1ccccc1C(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3	587516139	YMCXZBNJPVYINL-UHFFFAOYSA-N	389.495	4.514	0	1	GJAF	
COc1c(F)cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F	587553436	BBCHINZZJWYNNB-AVRDEDQJSA-N	398.361	4.556	0	1	GJAF	
Oc1c(-c2ccc(I)cc2)[nH]c2cc(Cl)c(F)cc12	587630549	KZAXKNZBAXIMKM-UHFFFAOYSA-N	387.579	4.938	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccc(F)cc1C[C@H]2C	587727396	CDTHOXFHIPSPBN-XCJKDKRRSA-N	378.260	4.697	0	1	GJAF	
CC(C)C[C@]1(c2ccccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587767437	APECZXQHVZQAPB-ORAYPTAESA-N	377.301	4.807	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccccc1C(=O)O	587866147	VPDVMJMAKHBIFR-UHFFFAOYSA-N	376.334	4.655	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4cncc(OC)c4[nH]3)c2C)c(OC)c1	587931158	ZIHNRFAZPJIGDI-UHFFFAOYSA-N	375.428	4.626	0	1	GJAF	
COc1cccc([C@H](C)Cc2nc3cc(Br)c(F)c(F)c3[nH]2)c1	587932969	XVAPILAUOPUQKK-SECBINFHSA-N	381.220	4.958	0	1	GJAF	
COc1nn2cc(-c3cc4ccc(OCc5ccccc5)cc4o3)nc2s1	653678264	MDVAJAPMJCGGDY-UHFFFAOYSA-N	377.425	4.792	0	1	GJAF	
Fc1ccc(Nc2nc(Cl)[nH]c(=Nc3cccc(C(F)(F)F)c3)n2)cc1	1857633899	HADBPXNQQGFTKU-UHFFFAOYSA-N	383.736	4.592	0	1	GJAF	
COc1c(C)c(OC(C)=O)c(Br)c2c1CC[C@H](c1ccccc1)O2	2356300542	NYNYVKMKGHKHIG-OAHLLOKOSA-N	391.261	4.758	0	1	GJAF	
Clc1ccc(-c2cnc([C@H]3COCCN3Cc3c[nH]c4ccccc34)[nH]2)s1	2356693176	AHLODRJDXZKKHD-QGZVFWFLSA-N	398.919	4.846	0	1	GJAF	
CC1=C[C@H](CN2CCCC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1	2356851740	QJIBKBSJSMFBFH-PWRODBHTSA-N	380.536	4.625	0	1	GJAF	
Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2cccc(F)c2)n1	2659447	IFYKGQFWHJBGCH-UHFFFAOYSA-N	378.432	4.696	0	3	GJAF	
O=C(N[C@@H]1CCCC[C@@H]1O)c1c(-c2ccccc2Cl)noc1-c1ccccc1	774506	WLUGMOJXUMSTBH-MSOLQXFVSA-N	396.874	4.695	0	1	GJAF	
COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(SC)cc2)cc1	13557931	GNCUYUDFSPGYOQ-UHFFFAOYSA-N	392.480	4.922	0	1	GJAF	
CN1CCC(c2coc3ccc(NC(=O)c4c(F)cccc4Cl)nc23)CC1	13588433	SLHURYLZMBDSBK-UHFFFAOYSA-N	387.842	4.682	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(CC3CCCCC3)CC1)C2	13744637	BRSFFGZGURCVGX-FQEVSTJZSA-N	385.548	4.741	0	1	GJAF	
Cc1cn(CC(C)C)c2cc(C(=O)Nc3c(Cl)c[n+]([O-])cc3Cl)ccc12	26825744	BWPIFMSFEWXKAB-UHFFFAOYSA-N	392.286	4.798	0	1	GJAF	
CCCC[C@H](CC)Nc1nc(C)nc2c1n(C)c(=O)n2-c1c(C)cc(C)cc1C	28014223	QMMFABQPXUDKBC-SFHVURJKSA-N	395.551	4.734	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3cccc(F)c3)CC1)C2	34318335	WIBAQCAJLVMGFE-IBGZPJMESA-N	397.490	4.500	0	1	GJAF	
COc1ccccc1-c1cc2c(c(OC)c1)OCCN(Cc1ccccc1F)C2	55072287	DFYPGSMEVHKUMZ-UHFFFAOYSA-N	393.458	4.905	0	1	GJAF	
Clc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1	58538397	XSSCHDTVMITTGD-UHFFFAOYSA-N	380.344	4.646	0	1	GJAF	
COc1cc(-c2cccc(Cl)c2)ncc1[C@H]1CCCN1C(=O)c1cncs1	72176932	UEZKLVJCHCGFOJ-QGZVFWFLSA-N	399.903	4.844	0	1	GJAF	
CCCCCCc1ccc(C(=O)NCC(=O)N[C@@H]2CCCc3ccccc32)cc1	141521651	JZZXFSWUEYNLNZ-HSZRJFAPSA-N	392.543	4.733	0	1	GJAF	
CCCOc1ccc(-c2nc3ccc(C4=NNC(=O)C[C@@H]4CC)cc3o2)cc1	168895787	NQCWXXDYIINUFR-AWEZNQCLSA-N	377.444	4.534	0	1	GJAF	
Cc1ccc2ccccc2c1C(=O)N1[C@H]2CC[C@H]1[C@H](COc1ccc(F)cn1)C2	220716802	HUGPPXWJCHFHOA-CUWPLCDZSA-N	390.458	4.754	0	1	GJAF	
CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(Cl)c(C)c2[nH]1	587112903	LNWTVSFOLZLHPT-SFHVURJKSA-N	395.812	4.943	0	1	GJAF	
CC(C)(C)c1cccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12	587150800	UEYOIYHBXSTPNN-AWEZNQCLSA-N	383.442	4.655	0	1	GJAF	
CCCOc1cc2nc(COc3ccc(F)cc3)[nH]c2cc1Br	587169040	RAEXJXFQMINUJD-UHFFFAOYSA-N	379.229	4.832	0	1	GJAF	
CC(C)Oc1cc2nc(COc3ccc(F)cc3)[nH]c2cc1Br	587169448	WMZYNVGLSWKWRV-UHFFFAOYSA-N	379.229	4.831	0	1	GJAF	
C[C@]1(c2cccc3c[nH]nc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587343512	CJXDMCWJPDPEOG-NZQKXSOJSA-N	388.398	4.682	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1nc4c(s1)C[C@H](C(C)(C)C)CC4)[C@@H](C2)C3=O	587453906	SMCLKXJIBJJRQJ-VQZRKKFQSA-N	383.513	4.791	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1c(F)cccc1-n1ccnc1)CC2=O	587464991	DPLZYLIMAWSYGF-QFIPXVFZSA-N	380.419	4.550	0	1	GJAF	
COc1cc(C)c(C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587526427	STHQFZYSNLODJV-XMMPIXPASA-N	380.484	4.858	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(F)(F)F)cn2)N1	587711566	HQLSUJSHZCWNMZ-AYVTZFPOSA-N	389.190	4.626	0	1	GJAF	
COc1c(F)cccc1CC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587716078	DIICEUDDCUKDJM-VOJFVSQTSA-N	396.275	4.944	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F	587725652	QYNCOPUUNRFRRX-MGNBDDOMSA-N	382.248	4.750	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)c2ccc(F)cc2)N1	587728537	FHBGLJIIZYWEME-JEOXALJRSA-N	394.259	4.750	0	1	GJAF	
Cc1nn(C(C)C)c(C)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587760347	XUPRVOMMTOZSPE-NSPYISDASA-N	394.332	4.780	0	1	GJAF	
Cc1cc(C)cc(C(=O)[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587814132	GEWIMSPCLKDPAB-SGTLLEGYSA-N	376.269	4.663	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)c1cccc3cccc2c13	587825480	DTAGQHOEDYJJMS-FIKIJFGZSA-N	396.259	4.716	0	1	GJAF	
FC(F)(F)[C@]1(c2cccc(Cl)c2Cl)NCCc2nc3ccccn3c21	962984635	FGXHEVRPOYKMEP-MRXNPFEDSA-N	386.204	4.593	0	1	GJAF	
COc1cc2c(cc1OC)[C@](C)(CC(C)(C)C)N(C(=O)c1ccccc1N)CC2	963138177	JMMVROUNGJAUHA-DEOSSOPVSA-N	396.531	4.636	0	1	GJAF	
O=C(NCCc1c[nH]c2ccccc12)c1csc(Nc2ccc(Cl)cc2)n1	1772580336	ZGXRZPQZUQCKGP-UHFFFAOYSA-N	396.903	4.994	0	1	GJAF	
NC(=O)Cc1ccc(OC(=O)c2c(-c3ccccc3)sc3c2CCCC3)cc1	1772647342	AKXWUKVDFISBMX-UHFFFAOYSA-N	391.492	4.541	0	1	GJAF	
CC(C)(N=c1nc(-c2ccncc2)[nH]c2cnccc12)C12CC3CC(CC(C3)C1)C2	1857564090	FHIDYUVEUBDRGZ-UHFFFAOYSA-N	399.542	4.916	0	1	GJAF	
COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)cc1F)CC2	1857771719	WPGPLUPQUIINMO-UHFFFAOYSA-N	393.458	4.774	0	1	GJAF	
Oc1c2cc(Br)cc1CCc1cc(Br)cc(c1O)CC2	1640630	YMAXHDXZPZXROO-UHFFFAOYSA-N	398.094	4.507	0	1	GJAF	
CO[C@@H](CCc1ccccc1)c1ccccc1OC[C@@H](O)CN(C(C)C)C(C)C	13529105	HOHGGHARVXUSHI-UPVQGACJSA-N	399.575	4.865	0	1	GJAF	
CCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(C)(C)CCN3C(C)C)cc1	13800364	FGJIKCQWQSSVPD-UHFFFAOYSA-N	395.499	4.979	0	1	GJAF	
Clc1cccc(N2CCN(CCCCOc3ccc4c(c3)CCC4)CC2)c1	26508124	SSRNFJSUGCOULM-UHFFFAOYSA-N	384.951	4.810	0	1	GJAF	
O=C1N[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)n2c(=S)[nH]c3cccc1c32	27875901	DDOKEACZXICKSK-SFTDATJTSA-N	399.519	4.837	0	1	GJAF	
CO[C@]1(C)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2C[C@H]1F	28572155	DVYAAFOTYKFVJB-TZMCWYRMSA-N	383.172	4.954	0	1	GJAF	
CCOC(=O)c1ccc(NC(=O)CCCCC(=O)c2ccc(Cl)cc2)cc1	29203229	RVGHNXKZPCBABS-UHFFFAOYSA-N	387.863	4.899	0	1	GJAF	
Cc1cc(NC(=O)P(=O)(O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1	34776861	AKEHDUZHUGHYIV-UHFFFAOYSA-N	379.349	4.634	0	1	GJAF	
Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccc(F)cc1	103249862	RGJQFLHKCAQMID-UHFFFAOYSA-N	379.416	4.809	0	1	GJAF	
C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]cc(Cl)c2n1	144613377	AAMUKYFUFDUBDC-JTQLQIEISA-N	394.870	4.524	0	1	GJAF	
Oc1ccc2[nH]cc(CCN3CCN(c4cccc(-c5ccccc5)c4)CC3)c2c1	169339879	JPTGKLJJHRRXQF-UHFFFAOYSA-N	397.522	4.905	0	1	GJAF	
COc1ccc(C=O)c2cc(-c3nc4cc(F)c(Br)cc4[nH]3)oc12	586903415	KLRLNNFKVJCGQU-UHFFFAOYSA-N	389.180	4.699	0	1	GJAF	
Cc1ccc(-c2nnc(SCc3nc4cc(Cl)cc(F)c4[nH]3)n2C)cc1	586965886	UDUCUTCMEPIIDV-UHFFFAOYSA-N	387.871	4.752	0	1	GJAF	
Fc1c(F)c(F)c2[nH]c(-c3ccnc(Cl)c3Br)nc2c1F	586979875	XQCIFMGBBRGICS-UHFFFAOYSA-N	380.526	4.597	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3ccc(N4CCOCC4)cc3)nc3cccc1c23	587106101	LSINNZMBHYOTBW-UHFFFAOYSA-N	392.458	4.950	0	1	GJAF	
Nc1ccc(/C=C/c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1	587251443	HJTMDLSPCWWPLW-ZZXKWVIFSA-N	398.182	4.977	0	1	GJAF	
C[C@]1(c2coc(C3CC3)n2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340041	RPTFBPWPONRIIT-SIKLNZKXSA-N	379.387	4.671	0	1	GJAF	
COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587354731	VMQOGCVHNXFFHY-FYYLOGMGSA-N	378.399	4.814	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCCC23CCOCC3)[C@@H]1c1ccc(F)cc1	587361447	YTNZWRYAKOFNSS-OFNKIYASSA-N	382.431	4.610	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccc(Cl)cc1)(c1ccccc1N)[C@@H](C2)C3=O	587421879	OCHNIJCDAPMKIF-MBSDFSHPSA-N	391.854	4.622	0	1	GJAF	
CC[C@H](C)c1ccc(NC(=O)C[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587432939	NRRBEEBCDGPVQK-HGDLERNZSA-N	393.483	4.744	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(Oc4ccc(C=O)cc4)cc1)[C@@H](C2)C3=O	587444924	XIMNIKTWRCXOLN-GBXCKJPGSA-N	386.403	4.789	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(C=C(c4ccccc4)Oc4ccccc41)[C@@H](C2)C3=O	587449492	BQZCGJNKSAEMDZ-UQBPGWFLSA-N	382.415	4.772	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1ccc(COc4ccccc4C)o1)[C@@H](C2)C3=O	587452625	FYHCSKCABHROCQ-GAJHUEQPSA-N	376.408	4.664	0	1	GJAF	
C[C@@]1(CCc2ccc(OC[C@H]3CO3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587535140	IWHQURDOBQXNRV-NBGIEHNGSA-N	392.495	4.700	0	1	GJAF	
CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC	587595676	LTNLITBWLFQUAN-REWPJTCUSA-N	392.407	4.502	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccs2)(C(F)(F)F)N1	587708679	DDKBVTSDSQWAAU-RMLUDKJBSA-N	394.231	4.990	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(F)(F)C(F)(F)F)N1	587711367	WYPQQICEVWTQIJ-KGFZYKRKSA-N	376.138	4.535	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCOc3ccccc32)N1	587835798	QNRRNRIZRVTZLR-BLVKFPJESA-N	376.269	4.539	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CSCc3ccccc32)N1	587853799	BJWQPTOIMBVOKG-BBATYDOGSA-N	378.310	4.613	0	1	GJAF	
CCCc1c(O)ccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)n[nH]c12	653795374	PEPIMJRVTQLOFK-UHFFFAOYSA-N	397.431	4.849	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](c1ccncc1)(C1CCCCC1)N(C)[C@@H](C)C2	962564724	HJVYTIIKKNKEFP-XDHUDOTRSA-N	380.532	4.799	0	1	GJAF	
CCN(CC)c1ncc([C@H]2c3ccsc3CCN2Cc2cccnc2)s1	962998291	UQEHVOXPCIUFAT-LJQANCHMSA-N	384.574	4.594	0	1	GJAF	
Cc1nn(-c2ccc(F)cc2)c(C)c1[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21	963097597	FYPAMBMPHXMFPS-NZQKXSOJSA-N	379.454	4.877	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)NCC[C@@]43C)[C@@H]1CC=C2c1cncc(F)c1	1772599087	LDLDZCLEBTXUCQ-JLTPAFMDSA-N	382.523	4.983	0	1	GJAF	
COc1ccc(Cl)cc1-c1cc(F)cc([C@H](CC(=O)O)c2ncco2)c1	1772629448	OKUNOHMWAQFLRZ-INIZCTEOSA-N	375.783	4.749	0	1	GJAF	
C[C@@H](Nc1ccc(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1	1857545617	OHPHZNJGEVSWMX-GFCCVEGCSA-N	393.921	4.770	0	1	GJAF	
Oc1cccc(CSc2nc(O)nc(SCc3cccc(Cl)c3)n2)c1	1857618251	ANFHWQZPZSHZSG-UHFFFAOYSA-N	391.905	4.521	0	1	GJAF	
COc1cc(-c2nc(N3CCC[C@H](C)C3)c3ccccc3n2)cc(OC)c1OC	752836	XLCVUUQFVWSUCN-HNNXBMFYSA-N	393.487	4.559	0	1	GJAF	
CCCCCCC1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)NC[C@H](O)CC	4213326	ACGHPIRRULYDSC-YSZBQJHXSA-N	396.531	4.741	0	1	GJAF	
Fc1cc(CC2(Cc3ccnc(F)c3)c3ccccc3-c3ncccc32)ccn1	13556084	OHKWTEXFBIMSOE-UHFFFAOYSA-N	385.417	4.902	0	1	GJAF	
O=C1Nc2ccccc2[C@H](c2ccccc2)N1C1CCN(Cc2cccnc2)CC1	28568183	PTJGTHJKPITHGE-DEOSSOPVSA-N	398.510	4.683	0	1	GJAF	
Nc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12	29129188	LNVHZRMEIXSZKB-UHFFFAOYSA-N	396.813	4.644	0	1	GJAF	
Cc1cc(C)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cnc(C)s3)c2)c1	40873247	ZQMHHBVZWPGULV-UHFFFAOYSA-N	379.485	4.881	0	1	GJAF	
Cc1ccccc1[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)NC(C)(C)C)CC1	42922870	XMHRIFZRYCUJAT-OAQYLSRUSA-N	399.966	4.864	0	1	GJAF	
O=C(c1ccc(Cl)s1)c1nc(NCc2cccnc2)nc2ccsc12	49018640	GOAWFLXHUPCGQK-UHFFFAOYSA-N	386.889	4.644	0	1	GJAF	
C[S@](=O)c1ccc(C2=NC(c3ccncc3)=C(c3ccc(F)cc3)C2)cc1	52617570	SCJXLWXPQSIXOF-HHHXNRCGSA-N	376.456	4.719	0	1	GJAF	
CC(=O)N1N=C(c2ccc3ccccc3c2)O[C@H]1c1ccc(Br)cc1	73200446	RLWGLWVXXQSGFJ-FQEVSTJZSA-N	395.256	4.841	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1CC/C=C/CCC(=O)O	100797965	GAWVZNSZFMELTG-IJBIEVOESA-N	384.516	4.702	0	1	GJAF	
COc1ccc(/C=C/[C@H]2CO[C@@H](/C=C/c3ccc(OC)c(OC)c3)C2)cc1OC	138312257	SBQVFYLADYSTTR-AWMBYVDDSA-N	396.483	4.853	0	1	GJAF	
CC(C)n1c(-c2nc3ccncc3[nH]2)cc(Br)c1Br	587005132	OOZNRDNBJNMYMP-UHFFFAOYSA-N	384.075	4.532	0	1	GJAF	
COC(=O)c1ccc2nc(-c3csc(-c4ccc(Cl)cc4)n3)[nH]c2c1OC	587016502	XCPLNDOVXXSEFG-UHFFFAOYSA-N	399.859	4.802	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3cccc(C(C)(C)C)c3[nH]2)C(F)(F)C1	587133152	YPVKQXOJISWFET-ZDUSSCGKSA-N	379.451	4.830	0	1	GJAF	
Cc1c(Br)cc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c2c1C	587164971	GYKQDPLJMRONHE-UHFFFAOYSA-N	399.267	4.993	0	1	GJAF	
CCCOc1cc2nc(-c3cc(=N)[nH]c4ccccc34)[nH]c2cc1Br	587253226	DJQJXKOYFBYXAI-UHFFFAOYSA-N	397.276	4.742	0	1	GJAF	
C[C@]1(c2cc(F)c(N)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587330185	FYPSKPUGCSONPE-DENIHFKCSA-N	399.368	4.666	0	1	GJAF	
CCCn1ncc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587338257	BYSCMIAPRIGPDY-GGAORHGYSA-N	394.446	4.721	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CC[C@@H](O)c3ccccc32)[C@H]1c1ccc(F)cc1	587352215	KKIPGXIBESAQDZ-SFLYRZDNSA-N	390.410	4.613	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(Oc3ncccn3)cc1)CC2=O	587491472	SNPGIEMHJWDEPC-QHCPKHFHSA-N	390.439	4.808	0	1	GJAF	
C[C@H](Oc1ccccc1)[C@]1(/C=C/N(C)C)CC(=O)c2ccc3c(c2O1)CCCC3	587513639	SXRQEODOQQXXCC-JSWAIJRCSA-N	391.511	4.812	0	1	GJAF	
CCOC(=O)C[C@]1(c2ccc(C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587520883	BOHGOKBTPULFMY-DEOSSOPVSA-N	378.468	4.688	0	1	GJAF	
Cc1ccc(-c2n[nH]cc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587588400	KMWUXBAIMPLQQC-HYBUGGRVSA-N	398.418	4.794	0	1	GJAF	
CC(C)C[C@@]1(c2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587590048	WSJZZUXRCHFVKN-REWPJTCUSA-N	375.424	4.690	0	1	GJAF	
CCc1ccc(OC)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587596877	WZCRZIGAGYOVSF-URXFXBBRSA-N	390.435	4.840	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCOc3cc(F)ccc32)N1	587736571	WKGGOXLDPJDIES-NSPYISDASA-N	394.259	4.678	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc([C@@H](C)N(C)C)c2)N1	587741867	PKDFHFAHYSRRCJ-VFGMZZLHSA-N	391.328	4.834	0	1	GJAF	
COc1c(C)cc(C)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587808729	QOSKEHCCMUFSPY-KPZWWZAWSA-N	378.285	4.837	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H](C)CCCCC(=O)O)N1	587828267	OIFXJOKUXKDSFH-FMTVUPSXSA-N	386.305	4.619	0	1	GJAF	
COc1cc(O)cc(-c2cccc(-c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)c2)c1	587932867	RDVOKOQJGJGQNZ-UHFFFAOYSA-N	396.349	4.933	0	1	GJAF	
Cc1nc(Cl)ccc1[C@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1	962697044	HNFMQDSMGNAXQC-VBKZILBWSA-N	376.928	4.810	0	1	GJAF	
Cc1ccc([C@]2(C)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1N	962950315	DLKJYKCMCLUBQI-FQEVSTJZSA-N	390.449	4.511	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCN3CCCC3)cc2)N1	962955008	XNCOYBDFLORVSN-NTKDMRAZSA-N	389.543	4.656	0	1	GJAF	
COc1cccc2cc3c(nc12)[C@H](c1c(C)c(C)n(-c2cccnc2)c1C)NCC3	963050967	DLENGAYLZGTDOM-VWLOTQADSA-N	398.510	4.589	0	1	GJAF	
CCCC1(CCC)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N	963155418	GYKWDQNQOWGNHT-UHFFFAOYSA-N	396.531	4.780	0	1	GJAF	
CC(=O)N[C@H](C)c1ccc(CN2CCc3cc(OCC4CCC4)ccc3C2)cc1	1772620883	FPKFLRXEJAQNNA-GOSISDBHSA-N	392.543	4.621	0	1	GJAF	
CC[C@H](NC(=O)c1ccccc1)c1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1	1857640165	OLAGIROURBMUNR-VJBWXMMDSA-N	399.494	4.705	0	1	GJAF	
Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cnn1CCc1ccc(F)cc1	26665880	DHDIULNTNMPAPZ-UHFFFAOYSA-N	391.368	4.844	0	1	GJAF	
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(-c2ccccc2)cc1	28123682	FNECKQIJUWIIDM-UHFFFAOYSA-N	399.446	4.941	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3cccc(F)c3)CC1)C2	34318334	WIBAQCAJLVMGFE-LJQANCHMSA-N	397.490	4.500	0	1	GJAF	
CON1c2ccccc2[C@@]2(CN=C(SC)S2)[C@@H]1Nc1ccc(Cl)cc1	40875092	VYQIJIBLQVSVLT-AEFFLSMTSA-N	391.949	4.821	0	1	GJAF	
Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)C1C(C)(C)C1(C)C	43204909	CJJRTJUBMZIMQU-HKUYNNGSSA-N	383.580	4.679	0	1	GJAF	
O=C(c1ccccc1)N1CCC(CCCCn2cc(-c3ccccc3)nn2)CC1	45290244	IBVHLVQHDJDNRK-UHFFFAOYSA-N	388.515	4.668	0	1	GJAF	
O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCOCC3)[nH]2)cc1	49089451	LJXLTARUYZNXPN-UHFFFAOYSA-N	390.483	4.529	0	1	GJAF	
O=C1O[C@@](CCCCO)(c2ccccc2)CC(O)=C1SCc1ccccc1	64353919	ZIGRLEWZVLYBDL-JOCHJYFZSA-N	384.497	4.694	0	1	GJAF	
Cc1ccc(CNc2ncc(C(=O)N(C)CC(C)C)c(-c3ccccc3F)n2)o1	82150441	NRQILAYDFYBQFP-UHFFFAOYSA-N	396.466	4.524	0	1	GJAF	
O=C(Cc1ccccc1)[C@H](C(=O)c1nnc(-c2ccccc2)o1)c1ccccc1	100250885	IPIGKADJHTXQHD-OAQYLSRUSA-N	382.419	4.515	0	1	GJAF	
CCOC1(OCC)[C@@H]2c3cc(C(F)(F)F)ccc3[C@H]([n+]3ccccc32)C1(C)C	100714795	ULNRRNCNGUJCTJ-MOPGFXCFSA-N	392.441	4.837	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(-c2ccc(F)c(F)c2)cc1	101124356	ZWSYVYDIGZMJAY-YOSQSVHVSA-N	395.449	4.671	0	1	GJAF	
CCO/C(O)=C1/C(C)=Nc2nc(SCC(C)C)nn2[C@H]1c1ccccc1C	103531735	XPWUHHSIJSAHRT-HMNTXPNISA-N	386.521	4.836	0	1	GJAF	
CC(C)(C)c1ccc(-c2cccc([C@H](O)C(=O)Nc3ccc(CN)cc3)c2)cc1	142614461	COWFIKVFQYEOSL-QHCPKHFHSA-N	388.511	4.782	0	1	GJAF	
COc1ccccc1-n1nc(OC2CCOCC2)cc1-c1ccc(Cl)cc1	145330257	NOCIOWGNSBLDHC-UHFFFAOYSA-N	384.863	4.759	0	1	GJAF	
Nc1nc(-c2ccc(F)cc2)cn1C[C@@H](O)c1ccc(C(F)(F)F)cc1Cl	169351090	FOYATTRUCTWKBC-MRXNPFEDSA-N	399.775	4.677	0	1	GJAF	
CSc1nn2cc(-c3nc4c(OC(F)(F)F)cccc4s3)nc2s1	205908599	BZYJSELEAZZXAL-UHFFFAOYSA-N	388.421	4.688	0	1	GJAF	
COc1ccc(-c2oc3cc(OCC=C(C)C)ccc3c(=O)c2O)cc1OC	238788938	DDZBSKXQHKHOMF-UHFFFAOYSA-N	382.412	4.528	0	1	GJAF	
Cc1ccc(C)c2[nH]c(-c3ccccc3CS(=O)(=O)c3ccccc3)nc12	586921133	CTIBSUPCPBUYLN-UHFFFAOYSA-N	376.481	4.821	0	1	GJAF	
Cc1ccc2nc(-c3cccc(N=c4[nH]c(-c5ccccn5)cs4)c3)[nH]c2n1	587021037	ICNXNYYLTLGJHR-UHFFFAOYSA-N	384.468	4.617	0	1	GJAF	
COC(=O)c1ccnc2[nH]c(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)nc12	587072574	YVDFLLZBFRVXEK-UHFFFAOYSA-N	399.237	4.780	0	1	GJAF	
Cc1ccc(Cc2nc3ccc(Br)c(O)c3[nH]2)cc1C(F)(F)F	587095391	WXOVJTBOVFKGOW-UHFFFAOYSA-N	385.183	4.949	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CC[C@@H](O)c3ccccc32)[C@@H]1c1ccc(F)cc1	587352211	KKIPGXIBESAQDZ-BKULYWANSA-N	390.410	4.613	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(Br)c(OC)s1)CC2=O	587490325	FWDQPGGHNBHYBT-AWEZNQCLSA-N	397.290	4.884	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1c(N)sc3c1CCC3)(C1CC1)CC2=O	587497397	VXKWAWNHXIZCJJ-JOCHJYFZSA-N	383.513	4.748	0	1	GJAF	
C[C@@]1(c2cccc(N3CCCC3=O)c2)CC(=O)c2ccc3c(c2O1)CCCC3	587513801	LFUIWMXOHRORBV-DEOSSOPVSA-N	375.468	4.573	0	1	GJAF	
CCCOc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587594365	HAGUZLHPVVJXKY-NFBKMPQASA-N	376.408	4.884	0	1	GJAF	
Cc1cc(Cl)cc2c(C(=O)c3ccc(Cl)cc3)c(C(=O)NC3CC3)[nH]c12	587624520	NWYZVNCPZQWCBA-UHFFFAOYSA-N	387.266	4.906	0	1	GJAF	
CC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)ccc2O1	587730497	JBAHAKAOKSACAY-DGIBIBHMSA-N	392.243	4.801	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)cc3cccnc23)N1	587736850	XEWMCBTYJSHEKV-GIGQVBGESA-N	389.243	4.899	0	1	GJAF	
CCn1nc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21	587765270	SAWSMAONFJTGAB-ZMZPIMSZSA-N	388.284	4.581	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(-c3ccccc3)no2)N1	587791085	FJJUBHRQOFCANI-NSPYISDASA-N	387.252	4.867	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]nc2-c2cccs2)N1	587852903	ODPLWGKMKJFJPV-FVMDXXJSSA-N	392.297	4.663	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(N)sc3c2CCC3)N1	587855335	UUVFQGLNDVCJCI-DYBLOJMWSA-N	395.341	4.518	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)COc1ccccc1C(C)C	587871102	ZXUBWIVPIZQUOG-UHFFFAOYSA-N	382.435	4.931	0	1	GJAF	
COc1ccc(NC(=O)Nc2cccc(CNc3ncnc4ccccc34)c2)cc1	653792919	DXFZKLSNXLGLHM-UHFFFAOYSA-N	399.454	4.895	0	1	GJAF	
Cc1ccnc2c1CCN[C@]21C=C(Nc2ccccc2N)C[C@@H](c2ccccc2)C1	963073562	VOJHHNVGWXMUKM-FQRUVTKNSA-N	396.538	4.887	0	1	GJAF	
CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1[C@@H]1NCCc2cc(Cl)ccc21	963391414	SPLKOSFCHAMLPW-NHCUHLMSSA-N	398.934	4.889	0	1	GJAF	
O[C@H](c1cccnc1-c1cccc(Cl)c1)[C@@H](c1cccnc1)c1ncco1	1772633094	BTUHPYQUBCHKPN-UYAOXDASSA-N	377.831	4.651	0	1	GJAF	
O=C1Nc2ccc(Nc3ccc(C(F)(F)F)cc3)cc2[C@]1(O)Cc1ccccc1	1857543397	OLQDTDHDAAJHGE-OAQYLSRUSA-N	398.384	4.831	0	1	GJAF	
CC[C@H](C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(-c2cccc(F)c2)cc1F	1857554857	IZCDITWSBRARTO-YCRPNKLZSA-N	383.442	4.673	0	1	GJAF	
Cc1cccnc1CN1CCC(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1	1857617345	FIFZAEHYJVSPMH-UHFFFAOYSA-N	385.511	4.908	0	1	GJAF	
CC1=C[C@H](CNCc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nc2cccnc2[nH]1	2356652939	VJHAZZXGGCKJBR-HBMCJLEFSA-N	389.547	4.540	0	1	GJAF	
COc1cccc(Nc2nc([C@H](N)Cc3ccc(C(F)(F)F)cc3)cs2)n1	61906896	JDJPWUZUVCZWTL-CYBMUJFWSA-N	394.422	4.552	0	3	GJAF	
O=C1Nc2ccc(F)c(F)c2[C@@](OCC=C(Cl)Cl)(C(F)(F)F)O1	6525018	UOURISDXFPIMMV-NSHDSACASA-N	378.080	4.578	0	1	GJAF	
CN(Cc1ccccc1)C(=O)c1nc2ccccc2c(-c2ccccc2)c1CO	13525338	ZQIPKSZYWSHMFK-UHFFFAOYSA-N	382.463	4.666	0	1	GJAF	
CC(C)N1CCC(NC(=O)c2cc3ccccc3n2-c2ccc(Cl)cc2)CC1	14959729	PJTYIXSRDGSRKB-UHFFFAOYSA-N	395.934	4.887	0	1	GJAF	
Cc1ccc(Sc2ccc(Cl)cc2NCCCN2CCN(C)CC2)cc1	22938714	SUWKWDBQVYQPNC-UHFFFAOYSA-N	389.996	4.849	0	1	GJAF	
CN(C(=O)c1ccc(Br)cc1Cl)[C@H]1CCCC[C@@]12CCCN2C	28253748	PIVSRYNUXJQYNQ-FUHWJXTLSA-N	399.760	4.582	0	1	GJAF	
Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(C5CC5)cnn4c3N)cc2)c1	40836448	FFWWFAJYTQJWIU-UHFFFAOYSA-N	398.470	4.808	0	1	GJAF	
Cc1cc(OCCc2ccccc2CN)cc(C(=O)N(CC(C)C)CC(C)C)c1	66077607	HNKAZISKADFGRM-UHFFFAOYSA-N	396.575	4.829	0	1	GJAF	
Cc1nc(-c2nc3ccccc3n2Cc2ccccc2)sc1C(=O)NC(C)C	66079205	SBFJTZOQBOYDKQ-UHFFFAOYSA-N	390.512	4.655	0	1	GJAF	
OCCN(Cc1ccccc1)c1cc(Oc2ccc(-c3ccccc3)cc2)ncn1	82067378	WZQYGEWMBLKYQY-UHFFFAOYSA-N	397.478	4.935	0	1	GJAF	
COc1cc(N[C@H](C)CCCN)c2nc(OCc3ccc(F)cc3)ccc2c1	84733295	UPSCWHQASQUSIB-OAHLLOKOSA-N	383.467	4.501	0	1	GJAF	
CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(C)cc1)CCCCC3	103223284	UCSBKUKETUKSSX-UHFFFAOYSA-N	389.499	4.941	0	1	GJAF	
COc1cc(OC)cc(Oc2cc(NC[C@H]3CC[C@@H]4C[C@@H]3C4(C)C)ncn2)c1	104930488	FCLJXJPLVQISHI-CLCXKQKWSA-N	383.492	4.770	0	1	GJAF	
O=C1NCCc2[nH]c(-c3cccc4ccc(Oc5ccc(F)cc5F)nc34)cc21	222351378	RCBIRPOKYRSUDB-UHFFFAOYSA-N	391.377	4.586	0	1	GJAF	
OCCc1ccc2nc(COc3ccc4ccccc4c3Br)[nH]c2c1	587001296	MYXSVYZHLSLTTN-UHFFFAOYSA-N	397.272	4.592	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2c(Cl)cnc(Cl)c2[nH]1	587044058	YEQANFGGKMGXRT-JTQLQIEISA-N	399.690	4.574	0	1	GJAF	
C[C@H](Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)NC(=O)OC(C)(C)C	587104662	TYSDOKYZZVMYES-CQSZACIVSA-N	388.467	4.902	0	1	GJAF	
C[C@@]1(c2cccc3ncoc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587344994	HZFYUSJFUBNXIT-REWPJTCUSA-N	389.382	4.947	0	1	GJAF	
CCCCc1nnc(-c2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2)o1	587394572	HNWLPSXKPMYMHU-LJQANCHMSA-N	377.444	4.676	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H](c3ccccc3)Oc3ccc(O)cc31)O2	587411881	LIEPPJGLZRXXDC-UPVQGACJSA-N	387.435	4.667	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccc(Cl)cc1O)[C@@H](C2)C3=O	587417187	AFEJRKAOGKEUOZ-MBSDFSHPSA-N	392.838	4.745	0	1	GJAF	
COc1cc2c3c(c1)O[C@](Cc1ccc(F)cc1)(c1ccc(F)cc1)[C@@H](C2)C3=O	587428042	LKZMECQCJSWIGC-GBXCKJPGSA-N	392.401	4.859	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCSc3cc(F)c(F)cc31)CC2=O	587471715	MOZGWFZDDGKSHI-FQEVSTJZSA-N	376.424	4.979	0	1	GJAF	
CC(C)(C)OC(=O)N1CCC([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587513153	ICHMUMKSMDBZLL-HXUWFJFHSA-N	385.504	4.546	0	1	GJAF	
COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Cl)c1	587547052	SBHMLWQWCFMMRP-WIYYLYMNSA-N	382.799	4.757	0	1	GJAF	
Cc1cccc(CC[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1F	587567667	IPFRAZIVFPNFJF-UYAOXDASSA-N	378.399	4.803	0	1	GJAF	
CCCCO[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1(C)C	587602197	XGJAQOSUHYQXFX-DNVFCKCGSA-N	382.456	4.708	0	1	GJAF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)NC1CCCCCC1	587622428	BABDSXWYZIJBBJ-UHFFFAOYSA-N	389.297	4.568	0	1	GJAF	
NC1CCN(Cc2c(-c3ccc(Cl)nc3)[nH]c3cc(Cl)c(F)cc23)CC1	587629145	WCYPIJJSTIHCJE-UHFFFAOYSA-N	393.293	4.599	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C(=O)O)c2Cl)N1	587697653	STGXOAMJJXBXRD-PWJLMRLQSA-N	398.659	4.563	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCF)cc2)N1	587720314	SJJWDCVARDGJCL-ZMZPIMSZSA-N	382.248	4.560	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc3ccccc3cn2)N1	587779092	QCGOCXIXEXVTQM-YUNKPMOVSA-N	385.280	4.934	0	1	GJAF	
CO[C@H](c1ccccc1)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587794974	PSRXYMDDQMXHMR-DPMMWBKBSA-N	378.285	4.725	0	1	GJAF	
CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=S)NCc1ccco1	587860545	ZLPOXQGKNJZCQC-UHFFFAOYSA-N	396.299	4.771	0	1	GJAF	
C[C@@H]1CCc2cc(-c3ncccc3Cl)ccc2N1C(=O)c1ccc(O)cc1O	653662266	BSLIZBUPULPNHQ-CYBMUJFWSA-N	394.858	4.795	0	1	GJAF	
CCOCCN(c1ccc2nc(O)sc2c1)c1nc(-c2ccccn2)cs1	653872526	RSDXBKWFUNFRRY-UHFFFAOYSA-N	398.513	4.695	0	1	GJAF	
COc1ccc([C@@]2(/C=C\N(C)C)NCCc3cc(-c4ccccc4)ccc32)cc1	962661747	DKBOXBVRMFTSNO-IDCPSWPBSA-N	384.523	4.827	0	1	GJAF	
Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H]1c2ccc(F)cc2C[C@H]2CCCN12	963097600	FYPAMBMPHXMFPS-OFNKIYASSA-N	379.454	4.877	0	1	GJAF	
CC1(C)[C@@H](O)CC[C@]2(C)c3cc(O)c(C(=O)Nc4ccc(F)cc4)cc3CC[C@@H]12	1772570350	QFDZMVPIOXXRSA-AWRGLXIESA-N	397.490	4.785	0	1	GJAF	
O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2n1CCCCCO	1772657183	DCUKOOLRCDKDBT-UHFFFAOYSA-N	380.532	4.503	0	1	GJAF	
COc1ccccc1-c1ccc2c(c1)COCC(=O)N2Cc1cc(F)cc(F)c1	205222349	QHSJPYFPUUMVJN-UHFFFAOYSA-N	395.405	4.704	0	3	GJAF	
CC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1I	1860733	WLDKTFGDGDSFHA-UHFFFAOYSA-N	394.237	4.526	0	1	GJAF	
COc1cccc(CNC(=O)Cn2c(-c3cccs3)cc3ccccc32)c1	6750673	SCRHZFSZJUGWJN-UHFFFAOYSA-N	376.481	4.695	0	1	GJAF	
O=C1c2c(O)cccc2Cc2ccc(Cc3ccc(C(F)(F)F)cc3)c(O)c21	13736907	MDWDRBVCMWUESE-UHFFFAOYSA-N	384.353	4.843	0	1	GJAF	
Cc1nc2sccn2c1CN1Cc2ccccc2O[C@H](c2ccccc2F)C1	19791391	VHAKJHWVYFRGCE-NRFANRHFSA-N	393.487	4.979	0	1	GJAF	
Cc1noc(NCc2ccncc2)c1C(=O)Nc1ccc(-c2ccccc2)cc1	28890115	UOAPHRSOMLIDOO-UHFFFAOYSA-N	384.439	4.909	0	1	GJAF	
O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1CSCCOc1ccccc1	40526168	ZJAWFUBPEDMNMB-PVWBMYPNSA-N	390.545	4.793	0	1	GJAF	
Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(F)cc4)nc3)cn12	43079897	UWTLHZUOMNUCCE-UHFFFAOYSA-N	386.430	4.974	0	1	GJAF	
O=C(Nc1ccc(O[C@H]2CCN(Cc3ccc(F)cc3)C2)cc1)c1cccs1	45189645	ZZTZHMPYUZYZGH-FQEVSTJZSA-N	396.487	4.793	0	1	GJAF	
O=C(O)CN1C(=O)[C@@H](Sc2ccc(Cl)cc2Cl)CCc2ccccc21	53230694	VARSFQQFESBNFC-INIZCTEOSA-N	396.295	4.518	0	1	GJAF	
CCN(CC)C(=O)[C@H]1Sc2ccccc2-c2c1c1cccnc1n2CCF	96909215	JWVQHHIHZZRFTL-IBGZPJMESA-N	383.492	4.688	0	1	GJAF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1c1ccccc1C(F)(F)F	100050354	YECRXQZPHHSYTL-XMGGNUPJSA-N	397.393	4.907	0	1	GJAF	
CCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)NC(CO)CO	169359861	QHELXIATGZYOIB-AVHBIOJASA-N	377.569	4.602	0	1	GJAF	
CN1C/C(=C\c2cccc(Cl)c2)C2=NN(C)[C@@H](c3cccc(Cl)c3)[C@@H]2C1	196481919	MICKIUNHKIJNBI-UXSGICRXSA-N	386.326	4.981	0	1	GJAF	
CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)C1CCC(F)(F)CC1	201107668	ODVKBGOJBJPSNH-NQIIRXRSSA-N	377.475	4.659	0	1	GJAF	
O=C1CCC[C@H](c2nc3c(Br)ccc(Br)c3[nH]2)CC1	586885210	YNLMXPYOCQBCNX-QMMMGPOBSA-N	386.087	4.705	0	1	GJAF	
CS(=O)(=O)c1cccc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)c1	586926879	RAGYVUPGZIOPAD-UHFFFAOYSA-N	380.494	4.785	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cccc(Cl)c3[nH]2)cc1	586948843	PHCAPGJVZAABNK-UHFFFAOYSA-N	397.887	4.993	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)[C@@H](n1cncn1)C[C@@H](C)C4)-c1ccccc1C2=O	587096181	FEXOTGAPOAWOIE-DJJJIMSYSA-N	380.451	4.518	0	1	GJAF	
Cc1nc(O)c(C(=O)O)cc1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587096218	FRFYRAGMPUQYHU-UHFFFAOYSA-N	396.402	4.529	0	1	GJAF	
CCOc1cc(/C=C\c2nc3cc4c(cc3[nH]2)NC(=O)CC4)ccc1OC(F)F	587129599	DYMOAGWFMNARKJ-DAXSKMNVSA-N	399.397	4.618	0	1	GJAF	
Cc1cccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c12	587140219	JJTJZUGLKHVJHD-UHFFFAOYSA-N	399.422	4.617	0	1	GJAF	
CN(C)c1ccccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331576	BBLLNVFVDWQWAR-ISKFKSNPSA-N	391.442	4.872	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(Cl)nc(Cl)n1-c1ccccc1)O2	587380221	QZXBGJIOENVXST-HNNXBMFYSA-N	388.254	4.776	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(-c3cc(C)ccc3C)nc3ncccn13)O2	587394742	ZXLNSKWCLNCANP-FQEVSTJZSA-N	398.466	4.610	0	1	GJAF	
COc1cc2c3c(c1)O[C@](CC(C)(C)CC(=O)O)(c1ccc(C)cc1)[C@@H](C2)C3=O	587446961	JATIHWQNBYSGTC-MHECFPHRSA-N	394.467	4.538	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1c(C)nn(CC(C)C)c1OCC)CC2=O	587479507	ZQZKDBKHBKUXHN-IBGZPJMESA-N	386.492	4.611	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccsc2C(=O)c2ccsc21	587496020	QZKMLIWNTAFKBD-OAQYLSRUSA-N	396.489	4.921	0	1	GJAF	
COc1cccc([C@]2([C@@H](C)CN(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587506140	NQODLFUUFYZSDG-SSOJOUAXSA-N	393.527	4.632	0	1	GJAF	
CCC[C@]1([C@H](C)NC(=O)OC(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3	587507903	CZRZGVMYRINHHA-NPMXOYFQSA-N	387.520	4.983	0	1	GJAF	
CCOC(=O)Cc1ccccc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587527068	VYFUZVVYGLPCKI-XMMPIXPASA-N	378.468	4.552	0	1	GJAF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1ccccc1C(=O)c1c(O)cccc12	587534838	ZROGSCVKPUAVCE-AREMUKBSSA-N	396.442	4.724	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)cc2c1OCCC2	587570539	LERYFYMHNZIBBO-WMZHIEFXSA-N	392.382	4.559	0	1	GJAF	
C[C@@H](OC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1	587598996	CZXRNMNUJLLKBS-NQERJWCQSA-N	376.408	4.500	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnc(C(F)(F)F)c2)N1	587723275	WJIIZPQIDCGQLY-AYVTZFPOSA-N	389.190	4.626	0	1	GJAF	
C[C@@H](CCCCC(=O)O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587830634	VQBVJKVQESBZEN-IUUKEHGRSA-N	386.305	4.619	0	1	GJAF	
COc1cc(OC)c(NC(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1Cl	587872518	MCYULADDQVIPGV-UHFFFAOYSA-N	389.770	4.546	0	1	GJAF	
COC(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(OC)c(OC)c4)cc3)nc2c1	587929575	XETNEVLEGNFEPJ-UHFFFAOYSA-N	388.423	4.701	0	1	GJAF	
O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@]3(CC=C(c4ccccc4)CC3)N12	962630533	FDJFEPZDKQXIPY-UIOOFZCWSA-N	398.506	4.796	0	1	GJAF	
Cn1cc([C@@H]2NCCc3cccc(-c4ccccc4)c32)c2c(C(=O)O)cccc21	962664737	HNHGIPIHFPRFFO-DEOSSOPVSA-N	382.463	4.779	0	1	GJAF	
Cc1nc2cccc([C@]3(C)c4cccc(F)c4CCN3[C@@H]3CCSC3)c2o1	962696683	GORQCWJDGVZYST-QRQCRPRQSA-N	382.504	4.902	0	1	GJAF	
NCc1cc(Oc2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1	1772571975	HAEQAUJYNHQVHV-UHFFFAOYSA-N	387.361	4.604	0	1	GJAF	
CCCCC(Cl)(Cl)[C@@H]1NC(=O)/C(=C/c2ccc(C(F)(F)F)cc2)O1	1857546092	GZXSPOIVJYEWGO-FWLQQBITSA-N	382.209	4.883	0	1	GJAF	
CC(=O)N[C@@H](CC(=O)N(Cc1ccccc1)c1ccc(C)cc1)c1ccccc1	12739505	GQHPXGYTVFGEDD-DEOSSOPVSA-N	386.495	4.796	0	3	GJAF	
O[C@@H](Cc1ccccc1Br)c1nc(-c2ccc(Cl)cc2)c[nH]1	61927646	QXMWOPOEHTUHOI-INIZCTEOSA-N	377.669	4.769	0	3	GJAF	
CCCN(C(=O)CCc1nc(-c2ccccc2F)no1)c1ccc(CC)cc1	4921491	JEKYXMRJTALGBK-UHFFFAOYSA-N	381.451	4.814	0	1	GJAF	
COc1ccc(C(=O)Nc2c(C)cncc2C)c2ccc(C(F)(F)F)nc12	13442862	XUNHZDJAYPEEKV-UHFFFAOYSA-N	375.350	4.526	0	1	GJAF	
CN1C(=O)[C@]2(CCCCN3CCc4sccc4C3)CCCc3cccc1c32	13817878	BETVPTZOBIULKH-HSZRJFAPSA-N	380.557	4.527	0	1	GJAF	
COc1ccc2c(c1)nc(CC(C)(C)CC(=O)O)n2Cc1ccc(Cl)cc1	28219663	PESULNGGXHSRKV-UHFFFAOYSA-N	386.879	4.790	0	1	GJAF	
CCCC[C@@H]1C=Cc2c3c(c4oc(=O)cc(CCC)c4c2O1)C(=O)[C@@H](C)CO3	29133555	DJOCZEDOZMEOHG-DZGCQCFKSA-N	382.456	4.921	0	1	GJAF	
COC(=O)c1cccc(-c2cnc([C@@H](O)CCCCCCc3ccccc3)o2)n1	36079975	XGZJNABEONZYBZ-FQEVSTJZSA-N	394.471	4.750	0	1	GJAF	
O=c1cc(N2CCOCC2)c2ccc(-c3cccc(-c4ccccc4)c3)cc2o1	49777322	MZLZUNMURHRYRM-UHFFFAOYSA-N	383.447	4.964	0	1	GJAF	
O=C(O)[C@@H]1CCCN([C@H]2CC[C@@]3(Cc4ccccc4Oc4ccccc43)C2)C1	64448806	IQNSUCJNGFOYPQ-YDIMBITNSA-N	377.484	4.622	0	1	GJAF	
C[C@H]1c2cc(OC(F)F)ccc2OC[C@@H](C)N1C(=O)c1ccc(Cl)cc1	73139943	FPYLBKFNXBOCNV-NEPJUHHUSA-N	381.806	4.926	0	1	GJAF	
CC[C@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccc(F)cc2)n1	82141037	PNTBSNRYKVILJN-XHSDSOJGSA-N	384.499	4.611	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H]1C[C@@H](C(C)C)C=C[C@]1(C)O2	85758725	YGCRQAOHADEOEC-AQKDONEWSA-N	386.488	4.681	0	1	GJAF	endogenous,in-man
Nc1nccn2c(C3CCOCC3)nc(-c3ccc(Oc4ccccc4)cc3)c12	96168052	KYKDQBCRVWJNFA-UHFFFAOYSA-N	386.455	4.665	0	1	GJAF	
Cc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)O)c2)cc1	103248420	ABQFDKOGLDISGB-UHFFFAOYSA-N	397.452	4.595	0	1	GJAF	
Cn1cnc2ccc(-c3nccnc3Oc3ccc(Nc4ccccn4)cc3)cc21	143080455	XBUSHSPBQAPHCW-UHFFFAOYSA-N	394.438	4.961	0	1	GJAF	
CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](O)[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1	153043127	SHODHJIHSJWYCM-XVBKDQRHSA-N	375.597	4.501	0	1	GJAF	
COC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@@H]1N2CCCc1ccccc1	169313202	XFTMPSNNVZPRHJ-GSPCLOLRSA-N	381.491	4.568	0	1	GJAF	
COc1cc(/C=C/c2nc3cc(OC)c(OC)cc3[nH]2)ccc1Br	586976430	KHRXMHZTSNDSNE-FNORWQNLSA-N	389.249	4.522	0	1	GJAF	
Cc1ccc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c2c1C	586999902	FGXFCLFPBOTNSG-HNNXBMFYSA-N	383.293	4.666	0	1	GJAF	
CC[C@H](Oc1ccccc1Cl)c1nc2ccc(CN3CCOCC3)cc2[nH]1	587061993	NERWZCPNOSERLF-IBGZPJMESA-N	385.895	4.579	0	1	GJAF	
C[C@@H](c1nc2cc(Cl)cnc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F	587129490	LJRYLULAZWRIBF-BYPYZUCNSA-N	382.148	4.946	0	1	GJAF	
C[C@]1(c2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336740	ZNIFZARKRPSHTJ-PZJWPPBQSA-N	383.806	4.854	0	1	GJAF	
CCCOc1ccc(Br)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587378013	RHEGVBXCBUPDSB-SFHVURJKSA-N	390.277	4.835	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C(c3ccccc3)Oc3cc(O)ccc31)O2	587410136	VLNUPFURJCWJQA-XMMPIXPASA-N	385.419	4.577	0	1	GJAF	
CCCCCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC	587443983	XJRZVDARHSEENB-HXOBKFHXSA-N	382.456	4.762	0	1	GJAF	
COCCOc1cccc(F)c1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587502319	DGOQPOHOYLTYOY-QHCPKHFHSA-N	384.447	4.610	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(O)c(Cl)c2)N1	587692760	HUSIRBAWYPCMJC-VVVCHXIZSA-N	384.676	4.745	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OC(F)F)cc2)N1	587721553	WTPCHSDSNSODHM-JDNHERCYSA-N	386.211	4.813	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3ncccc3c2)N1	587777409	HJZRSMUDTCTWPZ-FKIZINRSSA-N	385.280	4.934	0	1	GJAF	
Oc1ccc(OCc2ccccc2)cc1-c1nc2cc(C(F)(F)F)cnc2[nH]1	587783168	YPEWCMJJYQNKEZ-UHFFFAOYSA-N	385.345	4.928	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)c2ccccc2)N1	587812649	KCVLROUXXFFJIQ-BUXKBTBVSA-N	376.269	4.611	0	1	GJAF	
COc1ccc(CCCc2nc3cc(C)c(Br)cc3[nH]2)c(OC)c1	587929134	RMMIWROSCGWXQP-UHFFFAOYSA-N	389.293	4.826	0	1	GJAF	
Nc1cccc(Br)c1-n1c(O)ccc1OCCCc1ccccc1	587937691	VWFCDCQHXSLELV-UHFFFAOYSA-N	387.277	4.539	0	1	GJAF	
CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCc1ccccc1	653740467	QZKLCAKSRDREOS-UHFFFAOYSA-N	398.510	4.808	0	1	GJAF	
COC(=O)[C@@H]1CCCc2ccccc2[C@]12NCCc1cccc(-c3ccccc3)c12	962661773	DMBITRDVTNPJPM-IGKIAQTJSA-N	397.518	4.868	0	1	GJAF	
COc1ccc(OC(C)=O)cc1[C@]1(C)c2ccsc2CCN1Cc1ccco1	962709469	NPRLDNZFPJDXOY-QFIPXVFZSA-N	397.496	4.597	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CC)(c2cc3ccc(O)cc3oc2=O)N1	962950596	RWDQFMAUNTWPSV-MYYSRTQBSA-N	388.467	4.558	0	1	GJAF	
Cc1cccc([C@]2(c3cccc(CN4CCC4)c3)NCCc3c(C)ccnc32)c1C	963069297	CXYKKWJFOYCLCQ-MHZLTWQESA-N	397.566	4.650	0	1	GJAF	
CCOC(=O)c1c(-c2ccccc2)oc2ccc3c(c12)CN(CC1CC1)CO3	1772640941	JJFBILCBLXDEAP-UHFFFAOYSA-N	377.440	4.838	0	1	GJAF	
C[C@@H](NC(=O)N1C(=O)C[C@@H]1Sc1ccc(C(F)(F)F)cc1)c1ccccc1	1857562333	XTINARULCYTRIK-PXAZEXFGSA-N	394.418	4.827	0	1	GJAF	
COC(=O)CCC(=O)OC[C@]12CC[C@H](C)[C@](C)(CCC(C)=O)[C@@H]1CCC=C2C	2356637343	PZMWBBAYOHYAOT-CQOCVSQPSA-N	392.536	4.631	0	1	GJAF	
Cc1ccc2[nH]c(=O)c(-c3nc4cc(C)ccn4c3NCc3ccco3)cc2c1	8579072	YKFYLMFDHXWGDC-UHFFFAOYSA-N	384.439	4.665	0	3	GJAF	
COc1cccc(-c2ccc3c(N)c(C(=O)Nc4ccccc4F)sc3n2)c1	661318	HADVNTDQFOWNSP-UHFFFAOYSA-N	393.443	4.946	0	1	GJAF	
COc1ccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1	13559980	AAZYXOJZFFSUBA-UHFFFAOYSA-N	382.423	4.532	0	1	GJAF	
C[C@@]1(C(=O)OCc2ccc(C(=N)N)cc2)CCC/C1=C\CSc1ccccc1	13912511	FTQCYIWLHQJGIC-UOCRBVKVSA-N	394.540	4.923	0	1	GJAF	investigational
N[C@H](COc1cnc2ccc(-c3cccnc3)cc2c1)Cc1c[nH]c2ccccc12	14957556	QNDBBJQBTYMVSL-NRFANRHFSA-N	394.478	4.727	0	1	GJAF	
Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C2CCCCC2)c1	29395256	HDCOTUFXVBSNHR-UHFFFAOYSA-N	383.444	4.872	0	1	GJAF	
COc1cc(CCC(=O)CC(=O)CCCCCCc2cccc(O)c2)ccc1O	85627145	NHTQZTGSVAKKTK-UHFFFAOYSA-N	398.499	4.761	0	1	GJAF	biogenic,in-vitro
COc1cccc([C@H]2C3=C(O)CCCC3=Nc3nn(-c4ccccc4)c(O)c32)c1	101577800	GULFFYQQCCMCNE-IBGZPJMESA-N	387.439	4.801	0	1	GJAF	
Cc1cc(/C=C(\c2nc3ccccc3[nH]2)S(C)(=O)=O)c(Cl)cc1Cl	103212987	CCXKFGWQWUPCRS-LZYBPNLTSA-N	381.284	4.721	0	1	GJAF	
OC[C@H](O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1	114592957	SEEQNYSKARYQHN-IBGZPJMESA-N	375.346	4.585	0	1	GJAF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(Cl)c(-c2cccnc2)c1	205909084	UFXQJCOFFBRHIY-UHFFFAOYSA-N	393.752	4.948	0	1	GJAF	
Cc1ccc(Cl)c(C(=O)NCC2(c3ccc(Cl)cc3)CCOCC2)c1	207666736	QJWKTXVRCDNEBW-UHFFFAOYSA-N	378.299	4.780	0	1	GJAF	
CC(=O)Nc1cccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)c1	221156566	IHQRITMNHBDCNF-SDNWHVSQSA-N	399.425	4.654	0	1	GJAF	
O=C1CCC[C@H](c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)CC1	586883675	FOOCAMVKKBXFEP-QMMMGPOBSA-N	375.188	4.961	0	1	GJAF	
CC[C@H]1OCCC[C@H]1c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	586914114	UKUPGKOCGKOKOL-PRHODGIISA-N	393.203	4.897	0	1	GJAF	
O=C1c2ccccc2-c2cc(CCOCc3ccccc3)nc3ccc(O)c1c23	586989481	KRTUTDKTLDJGTO-UHFFFAOYSA-N	381.431	4.911	0	1	GJAF	
Cc1ccc2c(ccc3nc(Cn4c(-c5cscn5)nc5ccccc54)[nH]c32)n1	587029673	RZRLFMIEKUXAQO-UHFFFAOYSA-N	396.479	4.941	0	1	GJAF	
Clc1ncc(Br)c2nc([C@H]3SCCc4sccc43)[nH]c12	587036463	BWCQSCARDRJOGP-NSHDSACASA-N	386.727	4.814	0	1	GJAF	
COc1cc(/C=C\c2nc3c(Cl)ncnc3[nH]2)cc(Cl)c1OCC(C)C	587047639	ZJLNCSSXNXYAMJ-PLNGDYQASA-N	393.274	4.874	0	1	GJAF	
Oc1nc(O)c2nc(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)[nH]c2n1	587073004	CDNVLEHPUDIZGN-NTCAYCPXSA-N	392.846	4.591	0	1	GJAF	
Cc1ccc(-c2cc(-c3nc4c(N)ccnc4[nH]3)c3cccc(Cl)c3n2)o1	587083250	KUWZEEZBHWFRPZ-UHFFFAOYSA-N	375.819	4.977	0	1	GJAF	
Cc1ccc2c(ccc3nc(Cn4nc(C(F)(F)F)c5c4CCCC5)[nH]c32)n1	587119994	MUZCYKLKEKBPCX-UHFFFAOYSA-N	385.393	4.562	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H](c2nc3cccc(C(F)(F)F)c3[nH]2)C(F)(F)C1	587132086	JJCXETQYMZRLQJ-SNVBAGLBSA-N	391.340	4.551	0	1	GJAF	
CNc1cccc(-c2cccc(-c3nc4cc(OC)c(C(=O)OC)cc4[nH]3)c2)c1	587233518	RKPNSPHLIWEQSU-UHFFFAOYSA-N	387.439	4.734	0	1	GJAF	
Nc1cccc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)c1C(=O)O	587249820	KFRWDHVFNJQYND-UHFFFAOYSA-N	386.436	4.787	0	1	GJAF	
CC[C@@]1(c2ccc(OC(=O)C(C)(C)C)cc2)CC(=O)c2cc(C)cc(N)c2O1	587404760	ZFNVGOYDKAESLN-QHCPKHFHSA-N	381.472	4.799	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1nn(Cc4ccccc4)c4ccccc14)[C@@H](C2)C3=O	587430849	HSARQCXDQGWNLK-DFBJGRDBSA-N	396.446	4.582	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(-c4ccco4)oc4ccc(O)cc14)[C@@H](C2)C3=O	587455436	MMOJYPSYZLKLQP-OYHNWAKOSA-N	388.375	4.896	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(Cl)cnc(Cl)c1OC)CC2=O	587459588	DKSQQGDUARSLQS-CQSZACIVSA-N	382.243	4.762	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](CCc1ccccc1)([C@H]1CCCNC1)CC2=O	587479864	DBEPAPRKRZZVGU-DFBJGRDBSA-N	393.527	4.681	0	1	GJAF	
O=C1C[C@H](c2ccc(Br)c(F)c2O)Oc2c1ccc1c2CCCC1	587505230	LVRNZRDXLILRKK-MRXNPFEDSA-N	391.236	4.879	0	1	GJAF	
CC[C@@]1(c2ccc(O)cc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587612841	WXWLSRIKRBOMBZ-REWPJTCUSA-N	376.408	4.673	0	1	GJAF	
Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)c1cc(Br)ccc1O	587628392	NTAVSASHMIWLSM-UHFFFAOYSA-N	382.616	4.968	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)c2ccccc2F)N1	587726817	LBFOTYOVPMNIIX-NSPYISDASA-N	394.259	4.750	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(N3CCCC3)c2)N1	587764105	CDJIHLZWSRRVAA-ZUOKHONESA-N	389.312	4.812	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccncc2)N1	587775924	AKLCWHLJAXZZSS-SZNDQCEHSA-N	397.291	4.809	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3cnccc3s2)N1	587858666	STGZJWSZQMAJCT-XLFHBGCDSA-N	377.282	4.822	0	1	GJAF	
COc1cc2oc(-c3ccc(C(F)(F)F)cc3)cc(=O)c2c(OC)c1OC	653862871	QCRHJRVZKJLZSY-UHFFFAOYSA-N	380.318	4.505	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)C2(CCC3(CC2)C(=O)Nc2ccccc23)N1	962956898	ZBBCWLGJEHKEFT-FCCBGLEOSA-N	385.511	4.752	0	1	GJAF	
FC(F)(F)[C@H]1CN(Cc2ccccc2)CC[C@]12NCCc1cccc(Cl)c12	963381789	YLCURHRKRUWANA-ICSRJNTNSA-N	394.868	4.765	0	1	GJAF	
CC(=O)Cc1c(C)cc2c(c1C=C(C)C=C(C)C=CC(=O)O)[C@H](C)C(=O)[C@@H](C)C2	2356422564	DBLDTPIVBWACBP-HKUYNNGSSA-N	394.511	4.982	0	1	GJAF	
COC(=O)Cc1ccc(O[C@]2(C)CCN(Cc3csc4ccccc34)C2)cc1	61907275	AZWIYRTVGUXDGF-HSZRJFAPSA-N	395.524	4.660	0	3	GJAF	
CCCCCCC1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCc1ccccc1OC	4295249	QSGXBADPFQOXEJ-NHCUHLMSSA-N	384.476	4.619	0	1	GJAF	
COc1ccc(C(C)C)cc1[C@H]1COC[C@@]2(C1)OCCN[C@H]2c1ccc(F)cc1	26505736	NLFWNEAIQORVAC-VEXUSMLFSA-N	399.506	4.562	0	1	GJAF	
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1COCc1ccccc1	28240743	ZDUTWTMGYFHWON-NRFANRHFSA-N	390.870	4.715	0	1	GJAF	
O=c1oc(N2CCOCC2)cc2c(-c3cccc(-c4ccccc4)c3)cccc12	49035307	WSLMAVGSGAQANE-UHFFFAOYSA-N	383.447	4.964	0	1	GJAF	
Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2C/C=C/c1ccccc1	64479877	UQUNYMHNTSPLIC-RMKNXTFCSA-N	377.451	4.942	0	1	GJAF	
Cc1cccc([C@H](O)c2nnc(Nc3cccc(OC(F)(F)F)c3)s2)c1	82084071	OMBVOBPRIBXRAR-AWEZNQCLSA-N	381.379	4.570	0	1	GJAF	
O=C1CCCN1c1ccc(Nc2ncnc3ccc(-c4cncs4)cc23)cc1	299851784	JSPUEGWBSKAOJC-UHFFFAOYSA-N	387.468	4.624	0	1	GJAF	
Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cnoc1C	473248442	OAZFDFJJKIPMLX-UHFFFAOYSA-N	384.823	4.841	0	1	GJAF	
COc1ccc2c(C)c(CCc3nc4c(C)ccc(C)c4[nH]3)c(=O)oc2c1C	586918852	RHHSHSDVAHXHBO-UHFFFAOYSA-N	376.456	4.697	0	1	GJAF	
O=[S@@](Cc1nc2ccc(Cl)nc2[nH]1)C(c1ccccc1)c1ccccc1	586961547	VVZRNZNMLPXZSS-SANMLTNESA-N	381.888	4.650	0	1	GJAF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cccc(OC(F)(F)F)c2[nH]1	586964272	WLEXHFAFDMWJHN-NSHDSACASA-N	384.383	4.509	0	1	GJAF	
Clc1cc2nc(-c3ccnc(Cl)c3Br)[nH]c2c(Cl)n1	586979669	TZUVVHSTEKYHMK-UHFFFAOYSA-N	378.444	4.743	0	1	GJAF	
O=C1c2ccccc2-c2cc(-c3ccc(F)c(F)c3O)nc3ccc(O)c1c23	586987424	VXXICGZCLWBHOJ-UHFFFAOYSA-N	375.330	4.803	0	1	GJAF	
N=c1nc2nc(-c3ccc(-c4cc(Cl)ccc4Cl)o3)[nH]c2c(Cl)[nH]1	587052080	XSZQRUSWIYBZHI-UHFFFAOYSA-N	380.622	4.653	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4ccc(C(=O)O)cc4[nH]3)c(F)c2)c(F)c1	587153319	YJILOEABGQURPY-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
COc1ccc(F)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587339212	YGTHFKOBHGFXGE-GGAORHGYSA-N	396.389	4.953	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccccn1)(c1ccc(Cl)cc1)O2	587377094	GYAAVKHACAKWBQ-QFIPXVFZSA-N	378.859	4.729	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(Cc3ccccc3)c3ccccc31)O2	587392737	CPDBNHXTKUYPRD-RUZDIDTESA-N	384.479	4.848	0	1	GJAF	
Cc1ccc(-c2nc3sccn3c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587415972	ZOPKRWBYEXEDFG-GOSISDBHSA-N	389.480	4.968	0	1	GJAF	
Cc1ccc([C@@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1	587528856	FLNSPAQTDMZJDY-XMMPIXPASA-N	378.468	4.908	0	1	GJAF	
Nc1ccc2c(c1)CCCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587579473	NTKSBUPCSBYUTD-URXFXBBRSA-N	387.435	4.558	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncc(Cl)cc2Cl)N1	587693742	FGGPPOMRSGPIFA-NZFNHWASSA-N	390.083	4.914	0	1	GJAF	
Cc1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc(C)c1O	587823967	XWQKHHMWTDQTEI-CWTRNNRKSA-N	378.285	4.708	0	1	GJAF	
Cc1cc(C)c2c(c1)OCC[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587835178	NYDSXRGHETWAMX-RNODOKPDSA-N	390.296	4.765	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cc[nH]n3)s2)N1	587850123	XFXRQTDYPAJGBK-VVVCHXIZSA-N	392.297	4.663	0	1	GJAF	
O=C(COc1ccc(OC(F)(F)F)cc1)n1nc2cc1Oc1ccc(F)cc1-2	587873740	IMMVKFBYRWHYSK-UHFFFAOYSA-N	394.280	4.413	0	1	GJAF	
COc1cccc2c(NCc3ccccc3)nc(Nc3nc4ccccc4[nH]3)nc12	653803781	YJQCTSIWMSNKOL-UHFFFAOYSA-N	396.454	4.870	0	1	GJAF	
Cc1ccc(NC(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2c2ccccc2)cc1	653840625	MMDFKVSLNVVKAW-FQEVSTJZSA-N	395.503	4.821	0	1	GJAF	
COc1cccc([C@]2(c3ccccc3C(F)(F)F)NCCc3c(C)ccnc32)c1	963077098	VHIIYRDEQHVKSD-JOCHJYFZSA-N	398.428	4.855	0	1	GJAF	
NC(=O)/C=C/c1ccc(-c2nc3c[nH]c4nccc-4c3n2C2CCCCC2)cc1	1857751417	BADFKWUWNBHYGP-DHZHZOJOSA-N	385.471	4.535	0	1	GJAF	
C[C@@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	1911585764	PTNOGZKUQSCGMX-LFYYPNPWSA-N	375.597	4.908	0	1	GJAF	
OC[C@]1(Cc2cccc(Cl)c2)CCCN(Cc2ccc3cc(F)ccc3n2)C1	13595166	JJNLXONZPYBNTJ-QHCPKHFHSA-N	398.909	4.845	0	3	GJAF	
Cc1cccc(C(=O)Nc2c(-c3ccc(C(F)(F)F)cc3)nc3ncccn23)c1	203465859	GSKPZXCKELPIJW-UHFFFAOYSA-N	396.372	4.976	0	3	GJAF	
C[S@@](=O)c1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1	8536375	RWCZEVLEBFONQN-MHZLTWQESA-N	377.444	4.682	0	1	GJAF	
Cc1cc(C)cc(C(=O)C2(NC(=O)c3ccc4c(c3C)OCO4)CCCCC2)c1	13490033	FEUFKYIMDJWZJV-UHFFFAOYSA-N	393.483	4.656	0	1	GJAF	
CC1=CC[C@@]2(CC1)Oc1c(c(O)c(C=O)c(O)c1C(=O)CC(C)C)CC2(C)C	15210010	AHKVSCVAMJQCBQ-QHCPKHFHSA-N	386.488	4.969	0	1	GJAF	biogenic
O=C(c1ccc(Cl)cc1)[C@](O)(Cn1ccnc1)c1ccc(Cl)cc1Cl	26010336	JEJKUJCMWOGJHW-SFHVURJKSA-N	395.673	4.614	0	1	GJAF	
O=C(Cc1csc2ccc(Cl)cc12)N1CCCC[C@@H]1CN1CCCC1	29043349	QSOCXHNSWWJEOF-QGZVFWFLSA-N	376.953	4.574	0	1	GJAF	
CC[C@H](C)CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1cc2ccccc2o1	45484322	PVDAZALKKARTGW-DLPLYFIVSA-N	377.440	4.844	0	1	GJAF	
c1ccc(C(c2ccccc2)N2CCN(Cc3coc(-c4ccco4)n3)CC2)cc1	72102390	MTCLKHQTJXJHAF-UHFFFAOYSA-N	399.494	4.842	0	1	GJAF	
O=C(CF)N(Cc1cccc2c1OCC2)c1ccccc1Oc1ccccc1	72314984	RDJNEDDYELAPBM-UHFFFAOYSA-N	377.415	4.917	0	1	GJAF	
CCCCc1ccc(-c2cc(NC3CCN(C(=O)OCC)CC3)ncn2)cc1	82160198	JONHATZMGONLKG-UHFFFAOYSA-N	382.508	4.519	0	1	GJAF	
CC1(C)O[C@@]2([C@@H]3C[C@H](Cc4ccc(N)nc4)CC4(CCCC4)C3)CC[C@@H]1[C@@H](N)C2	85543205	XVWWINMUFSVYHR-NKGLDRCDSA-N	397.607	4.858	0	1	GJAF	biogenic,in-vitro
C/C=C(\C)C(=O)O[C@@](C)(CCC(C)C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1	85594696	BTSHVDOQHPROSU-SYDPGSSWSA-N	384.472	4.801	0	1	GJAF	biogenic,in-vitro
O=C(Nc1ccc(F)cc1F)[C@H]1C(=O)N2c3ccccc3Sc3cccc1c32	96178946	DQQZOHGQJHCLJC-SFHVURJKSA-N	394.402	4.830	0	1	GJAF	
O[C@@H](C[C@@H]1CCCCN1)c1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12	169333985	MUNQDNFGCHSYMB-NHYWBVRUSA-N	392.343	4.838	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(-c2cccc(F)c2)cc1	169362317	KKOXQJPACFVBPZ-ANEVBGMDSA-N	377.459	4.532	0	1	GJAF	
Cc1ccc2ccccc2c1C(=O)N1[C@H]2CC[C@H]1[C@@H](COc1ccc(F)cn1)C2	473179374	HUGPPXWJCHFHOA-LMNJBCLMSA-N	390.458	4.754	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(-c3cc(Br)ccc3Cl)[nH]c2c1	586980323	OZNRENRYUJBANB-UHFFFAOYSA-N	393.668	4.751	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCN(C3CCCC3)C2)[C@@H]1c1ccc(F)cc1	587342244	CVAFIHLQOAHWRY-VWNXMTODSA-N	395.474	4.667	0	1	GJAF	
CC[C@@]1(c2cc(Br)c(C)s2)CC(=O)c2cc(C)cc(N)c2O1	587409206	HFABMULRVCXSOY-KRWDZBQOSA-N	380.307	4.980	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1cc(Br)cc4cc[nH]c14)[C@@H](C2)C3=O	587416489	CEJHMEZLQFNNSV-YWZLYKJASA-N	398.256	4.602	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccc(C(=O)O)cc4)cc1)[C@@H](C2)C3=O	587452813	VFRADULOWBJWTH-WMZHIEFXSA-N	386.403	4.549	0	1	GJAF	
C[C@@H](NC(=O)OC(C)(C)C)c1[nH]c2cc(Cl)c(F)cc2c1C1OCCO1	587631873	YFSXTZACRMYPCR-SECBINFHSA-N	384.835	4.592	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OC(C)(C)C)n2)N1	587767478	BBACVMRTUSCFMB-ZMZPIMSZSA-N	393.300	4.784	0	1	GJAF	
COc1ccc(-c2nnc(Nc3ccc(Br)cc3)s2)c(OC)c1	653747380	AMXUSSOYGLXIIE-UHFFFAOYSA-N	392.278	4.728	0	1	GJAF	
Cn1cccc1CN1CCc2sccc2[C@]12CCCN(Cc1ccccc1)C2	962397030	IZPKYMCDTKKFAR-XMMPIXPASA-N	391.584	4.636	0	1	GJAF	
CCOc1cc(OCC)cc([C@]2(C)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1	962625634	JOWOVKOAHCYDKC-UPCLLVRISA-N	399.531	4.641	0	1	GJAF	
CN(C)C(=O)c1ccc2c(c1)[C@]1(CCC(C)(C)[C@@]34CC[C@@H](C3)C(C)(C)[C@H]41)NCC2	962927522	VZIVMTPGINZFAE-GDYWIIFWSA-N	394.603	4.992	0	1	GJAF	
CN1C(=O)C[C@@H]2CN[C@@H](c3csc(-c4ccccc4Cl)n3)c3cccc1c32	963017603	DATHFEOBKUJWNQ-MPBGBICISA-N	395.915	4.606	0	1	GJAF	
Cc1cc([C@]2(c3ccccc3F)c3ccc(F)cc3C[C@@H]3CCCN32)ccn1	963113062	YZUOTFDRBPVFFC-GBXCKJPGSA-N	376.450	4.981	0	1	GJAF	
CCOC(=O)CC[C@@]1(c2cccc(F)c2C)c2c(F)cccc2C[C@@H]2CCCN21	963117837	ZFCOHDAXQTYFDU-MHECFPHRSA-N	399.481	4.881	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]2(c1ccc([C@@H](C)C(=O)O)cc1)C(C)C	963258660	PUWOORMLCWCBAS-JLCFBVMHSA-N	387.907	4.582	0	1	GJAF	
C[C@@]1(C(=O)Nc2ccccc2Cc2ccccc2)CCN1CCc1ccccc1	61930220	MGZATZHUTLSXOZ-SANMLTNESA-N	384.523	4.923	0	3	GJAF	
c1ccc(-c2nnc3c4c(c(OCc5cscn5)nn23)C2CCC4CC2)cc1	13610435	NDFKYGUTDGWIHX-UHFFFAOYSA-N	389.484	4.582	0	1	GJAF	
CCOc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1	26675084	ZPQUTMAPZMKLCT-ICSRJNTNSA-N	394.437	4.567	0	1	GJAF	
CCOC(=O)[C@H](C(C)C)N1C(=O)[C@H](C)S[C@H]1c1ccc(-c2ccccc2)cc1	26968728	LHUSIXKOKHBCOS-BUKVSMQUSA-N	397.540	4.904	0	1	GJAF	
CC(C)Oc1cc(Oc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1	38346160	MIIWULADOLVWHB-UHFFFAOYSA-N	392.411	4.612	0	1	GJAF	
Nc1ccc(-c2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)cc1	40943176	XGGZJDKHWQTFSR-UHFFFAOYSA-N	399.479	4.681	0	1	GJAF	
COc1ccc(/C=C/c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1OC	45288157	LJGBVEUBOGDWBB-BQYQJAHWSA-N	385.419	4.675	0	1	GJAF	
CCN(C(=O)c1cccc(Cl)c1)c1ccnc(N[C@@H](C)c2ccccc2)n1	49070357	IHFFWLLLCIQLEY-HNNXBMFYSA-N	380.879	4.970	0	1	GJAF	
CN1CCN([C@H]2Cc3ccccc3Sc3ccc(-c4ccccn4)cc32)CC1	64549170	QIEFWSCBWYBVOT-QFIPXVFZSA-N	387.552	4.744	0	1	GJAF	
C[C@@H]1C=CCCO[C@@]12C(=O)N(Cc1ccc(Br)cc1)c1ccccc12	66136655	INOILNRPOXSGAF-VFNWGFHPSA-N	398.300	4.804	0	1	GJAF	
Cc1cc(Nc2nc(SC(C)(C)C)cn3c(-c4cn[nH]c4)cnc23)sn1	72110997	YUPOZANDWNEEJQ-UHFFFAOYSA-N	385.522	4.519	0	1	GJAF	
CCCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccco2)n1	82142841	CWYBDIITCVVLBI-UHFFFAOYSA-N	392.503	4.999	0	1	GJAF	
COc1cc(C(F)(F)F)cc2c1nnc1c(C)nc(-c3cccc(F)c3C)n12	84687779	SUMRAEKZGBJUHZ-UHFFFAOYSA-N	390.340	4.728	0	1	GJAF	
Fc1ccc(-c2nc3ccn(Cc4ccc(Br)cc4)cc-3n2)cc1	100068173	KRGOPJIQHGSASW-UHFFFAOYSA-N	382.236	5.000	0	1	GJAF	
COc1ccc2nc(NC(=O)Cc3ccc(-c4ccncc4)cc3)sc2c1	116938878	IVXHZSZBXWENCY-UHFFFAOYSA-N	375.453	4.548	0	1	GJAF	
O=[S@](CCCc1nc2ccc(Cl)cc2[nH]1)c1ccc(Br)cc1	586958751	ICIJBYFHVUVBFN-JOCHJYFZSA-N	397.725	4.719	0	1	GJAF	
COc1ccccc1C(=O)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586992109	NRWFERZPDINKSZ-UHFFFAOYSA-N	395.414	4.586	0	1	GJAF	
N[C@H](Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)c1ccccc1Cl	587058641	YESCDRYTGOBGPC-SNVBAGLBSA-N	390.743	4.508	0	1	GJAF	
Cc1cnc(Cl)c2[nH]c([C@H](C(C)C)N(C)C(=O)OCc3ccccc3)nc12	587198086	SQCKVHUWWDGXMK-KRWDZBQOSA-N	386.883	4.885	0	1	GJAF	
COC(=O)c1ccc2nc(-c3cccc(N)c3Nc3cc(C)cc(C)c3)[nH]c2c1	587241037	ORWCBOBBVZWPAL-UHFFFAOYSA-N	386.455	4.959	0	1	GJAF	
CC(C)C[C@]1([C@H]2CCCNC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587350600	XJUNXCUYXXJNDD-OZWPHOJSSA-N	397.490	4.675	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](/C=C/N(C)C)(c1cc(Cl)cc(Cl)c1)O2	587377414	HYCKUNTUMYTSER-SGSXCFNPSA-N	391.298	4.820	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3cc(F)ccc3C(=O)O)cc1)O2	587386759	WXCCSOSMPMBTGN-NRFANRHFSA-N	391.398	4.788	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c(Cl)cccc1Br)[C@@H](C2)C3=O	587415055	ZWCZGLDJCFVZOZ-BTDLBPIBSA-N	379.637	4.600	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1c[nH]c4c(Br)cc(C)cc14)[C@@H](C2)C3=O	587419082	WSTFLBWHWXISJL-RBZFPXEDSA-N	398.256	4.736	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cccc3c1OC(F)(F)O3)CC2=O	587467340	SWXJZHCWQCGTRG-LJQANCHMSA-N	376.355	4.547	0	1	GJAF	
Cc1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n(C)c2ccccc12	587579717	VVHWSOVIMRUGHS-HYBUGGRVSA-N	385.419	4.895	0	1	GJAF	
CCCC[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587587699	PEZLGGLXEPNVKT-REWPJTCUSA-N	375.424	4.835	0	1	GJAF	
Cc1ccc2c(c1)OCCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587608580	LBTJGHSGLUQKBE-ZJSXRUAMSA-N	388.419	4.730	0	1	GJAF	
Cc1cccc(NC(=O)c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)c1	587623308	PTMCHKKOMSYVKH-UHFFFAOYSA-N	383.249	4.676	0	1	GJAF	
CC[C@H](C)c1ccc2[nH]c(-c3cn(C)nc3C)c(C(=O)c3cn(C)nc3C)c2c1	587642897	PTDVIDJAGCLJMJ-ZDUSSCGKSA-N	389.503	4.663	0	1	GJAF	
COc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1Cl	587693192	IUBJPLFUCJLUKV-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnc(Cl)c2Cl)N1	587704181	IJCPHMPJYSPACT-UOWDBTKRSA-N	390.083	4.914	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C(F)(F)C(F)(F)F)N1	587710872	UVESMSMAIXKWBI-KBUNVGBDSA-N	376.138	4.535	0	1	GJAF	
COc1cc(F)ccc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587726304	IECXJENSKLUWNK-MGNBDDOMSA-N	382.248	4.534	0	1	GJAF	
CCOc1ccccc1-c1cccc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c1	587780716	ZKXLYTOTZWNWHT-UHFFFAOYSA-N	394.452	4.542	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@]2(c3ccccc3)CCOC2)N1	587835274	ORICWNGPCORKMG-CWVNLOTRSA-N	390.296	4.522	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3cnccc3s2)N1	587858667	STGZJWSZQMAJCT-XYZCENFISA-N	377.282	4.822	0	1	GJAF	
Oc1cc(-c2ccc(Cl)cc2)c(O)n1-c1cnc(Cc2ccc(F)cc2)nc1	587944587	DUYRSFVTHFVBJQ-UHFFFAOYSA-N	395.821	4.729	0	1	GJAF	
COc1ccc(-c2nnc(-c3ccc4nc([C@@H]5C[C@H]6C=C[C@@H]5C6)[nH]c4c3)o2)cc1	587967852	TYPLPIBBQWTTGG-JCKWVBRZSA-N	384.439	4.968	0	1	GJAF	
CCOC(=O)Nc1ccc2c(c1)N(C(=O)COC(C)(C)C)c1ccccc1CC2	653795077	DVVOUJQONNHELL-UHFFFAOYSA-N	396.487	4.833	0	1	GJAF	
CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccc2)C1	653816457	RBMNBEPYMPUTBE-IBGZPJMESA-N	399.466	4.652	0	1	GJAF	
CCOc1ccc([C@]2(c3ccc(C)cn3)NCCc3ccc(F)c(C)c32)cc1	962092243	NFLSCSJPIPEOTF-XMMPIXPASA-N	376.475	4.674	0	1	GJAF	
CCOC(=O)CCC[C@]1(c2ccc(F)cc2)c2c(F)cccc2C[C@@H]2CCCN21	963101004	JDLYALSAPXBEEB-RDPSFJRHSA-N	399.481	4.962	0	1	GJAF	
Nc1c2c(nc3c1[C@@H](c1ccccc1)c1c(-c4ccco4)n[nH]c1O3)CCCC2	1772635409	QABDFHINGORBEC-QGZVFWFLSA-N	384.439	4.812	0	1	GJAF	
NC(=O)c1c(F)ccc(OCc2cc(-c3ccc(Cl)cc3Cl)on2)c1F	1857652552	NAHHIDJGHBLZAE-UHFFFAOYSA-N	399.180	4.605	0	1	GJAF	
CC(C)=CCCC(C)=CCCC(C)=CCO[P@](=O)(O)OP(=O)(O)O	2356589248	VWFJDQUYCIWHTN-UHFFFAOYSA-N	382.330	4.632	0	1	GJAF	
CN(C)c1ccc(-c2csc([C@@](O)(c3ccccc3)C(F)(F)F)n2)cc1	61930805	PCHWBISJKLGLRP-SFHVURJKSA-N	378.419	4.674	0	3	GJAF	
COC(=O)c1ccccc1CN(C(C)=O)c1ccccc1Oc1ccccc1	1489744	GZMKOLSSUBETKL-UHFFFAOYSA-N	375.424	4.819	0	1	GJAF	
Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccccc3)[nH]c2n1	13859505	ZCULMARKDXJUJE-UHFFFAOYSA-N	394.276	4.637	0	1	GJAF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CC=C(CO)[C@H](CO)[C@@]3(C)[C@H](O)C[C@H]21	48998362	SEUIOGOFKGESPD-DSJLVYBMSA-N	390.608	4.553	0	1	GJAF	
C[C@@H]1CNCC=C1CNC(=O)c1c(-c2cccc(Cl)c2)ccc(Cl)c1F	49046102	TYUMDAPLVZDIBN-GFCCVEGCSA-N	393.289	4.695	0	1	GJAF	
C[C@@H](C(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12)N1CCCCC1	49069128	SAZGGANHAHJLPV-AWEZNQCLSA-N	382.895	4.696	0	1	GJAF	
Cc1cnc2nc1-c1cccc(c1)OCC/C=C/CN(C)Cc1cccc(c1)N2	73224281	RPAYUDDKBDJILL-ONEGZZNKSA-N	386.499	4.966	0	1	GJAF	
Cc1cccc(-c2nc(N3CCCCC3)ncc2C(=O)N2C[C@@H](C)C[C@H](C)C2)c1	82146339	VQBXHWGDZOSDEA-OALUTQOASA-N	392.547	4.560	0	1	GJAF	
CN1C(=O)/C(=C(/O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2C1=O	100790371	GDDLALIIWGWMCU-CCEZHUSRSA-N	397.645	4.598	0	1	GJAF	
COc1nn([C@@H](C)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1	103287182	VIOUIMQQZZCOFQ-KRWDZBQOSA-N	387.439	4.924	0	1	GJAF	
C[C@H](C(=O)Nc1ccc([C@@H]2CCCNC2)cc1)c1cccc(C(F)(F)F)c1	117724646	HFHIIYOTSCEWQK-WMLDXEAASA-N	376.422	4.915	0	1	GJAF	
CC(=O)OC/C=C(/C)CC/C=C(\CC/C=C(\CCC=C(C)C)C(=O)O)C(=O)O	238738825	VRZLEESCPKSTCO-MBFHDDCVSA-N	392.492	4.825	0	1	GJAF	
Oc1cccc(CCc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1	586896932	MJDFSVMHPMADKE-UHFFFAOYSA-N	385.183	4.835	0	1	GJAF	
COc1ccc2c(C)c(CCc3nc4ccc(Cl)cc4[nH]3)c(=O)oc2c1C	586918769	SLQGZMMMNKRGOU-UHFFFAOYSA-N	382.847	4.733	0	1	GJAF	
Clc1c(-c2nc3cccc(Br)c3[nH]2)ccnc1Br	587005658	OZPOSNFXUANHPN-UHFFFAOYSA-N	387.462	4.803	0	1	GJAF	
Clc1ccc(CN2CCC[C@@H]2c2nc3c(Br)ccnc3[nH]2)cc1	587074701	VOYTTZCGDYEKRL-CQSZACIVSA-N	391.700	4.711	0	1	GJAF	
Cc1cc(Br)c(-c2nc3c(Br)ccnc3[nH]2)cc1F	587138094	VZVXAGQBOHUILS-UHFFFAOYSA-N	385.034	4.597	0	1	GJAF	
Cc1ccnc2[nH]c(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)nc12	587166280	WLTAHJNWGPROSF-UHFFFAOYSA-N	398.445	4.743	0	1	GJAF	
COc1ccc(NC(C)(C)c2nc3cc(F)cc(Br)c3[nH]2)cc1	587201518	QCLSNCQVFWKQBQ-UHFFFAOYSA-N	378.245	4.820	0	1	GJAF	
FC1(F)Oc2cc3nc(-c4cccnc4NCc4ccccc4)[nH]c3cc2O1	587229434	GPANQFNWXPGXNI-UHFFFAOYSA-N	380.354	4.559	0	1	GJAF	
C[C@]1(c2ccc(N)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587335494	RBFWHFJLZUGXQM-IFMALSPDSA-N	381.378	4.527	0	1	GJAF	
CCC[C@@]1(c2ccc3c(c2)nc(S)n3CC)CC(=O)c2cc(C)cc(N)c2O1	587409301	HNBQMOXAXWRPDY-QFIPXVFZSA-N	395.528	4.896	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc4ccc(C(F)(F)F)cc4n1)[C@@H](C2)C3=O	587423604	UCLLGSBVPBYGOA-XOBRGWDASA-N	385.341	4.751	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(O)cc(Br)cc1F)CC2=O	587465599	IYNGUBFEQQAQMY-MRXNPFEDSA-N	395.224	4.658	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c3oc(C(=O)O)cc13)CC2=O	587475762	AFDOLOJQBGWSGU-GOSISDBHSA-N	396.395	4.504	0	1	GJAF	
COc1ccc2[nH]c3c(c2c1)C[C@@]1(CC3)CC(=O)c2ccc3c(c2O1)CCCC3	587525442	NDGFYTWJNNDRKO-VWLOTQADSA-N	387.479	4.948	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(Cc1ccccc1F)C1CC1	587568452	LXNZJDUVUBLVSN-URXFXBBRSA-N	390.410	4.884	0	1	GJAF	
Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnn1C(C)(C)C	587580825	JJJUXOQZHMBIBB-XXBNENTESA-N	392.455	4.529	0	1	GJAF	
Nc1ccc([C@]2(C3CCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587582198	YQPUJZFMEUOTMF-URXFXBBRSA-N	387.435	4.632	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3c(F)ccc(F)c32)N1	587729931	IIARAMUAOZAGIH-YYSFKGJASA-N	382.223	4.590	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@@H](C)N=O)N1	587741466	NJCZTIFUSQQMEP-SEDUGSJDSA-N	377.257	4.521	0	1	GJAF	
CC(C)C[C@@]1(c2ccccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587767435	APECZXQHVZQAPB-DJJJIMSYSA-N	377.301	4.807	0	1	GJAF	
COc1ccc(/C=C/[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1	587771471	LVWPZTWKGZBEFO-GDMQBOERSA-N	391.284	4.589	0	1	GJAF	
CCC(=O)Oc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587811217	NLUMMEKEXOPRRY-NSPYISDASA-N	392.268	4.527	0	1	GJAF	
Cc1cc(C)c2c(c1)OCC[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21	587835182	NYDSXRGHETWAMX-ZUOKHONESA-N	390.296	4.765	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc3ncsc23)N1	587856555	INBSVUKXDIHHMI-ABKXIKBNSA-N	377.282	4.822	0	1	GJAF	
COc1cccc([C@@H](C)Cc2nc3c(Br)cnc(Cl)c3[nH]2)c1	587930096	GVLIKMMMLNSBMY-VIFPVBQESA-N	380.673	4.729	0	1	GJAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2ccnc(O)c2[nH]1	587949565	XDUHENWYONSVOH-ZRGWGRIASA-N	393.487	4.948	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(CC(=O)Nc2ccc(Cl)cc2)N1	962945752	KJUGSUGBGMHRNP-NYHFZMIOSA-N	381.907	4.990	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CC2OCCO2)(c2ccccc2Cl)N1	962948847	OQZHGFGWFCRDFO-CMJOXMDJSA-N	396.918	4.752	0	1	GJAF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H]([C@@H]2CCC[C@@H](C(F)(F)F)C2)N1	962969316	QFFLCSDQPILBMN-YGTFVKPESA-N	397.771	4.627	0	1	GJAF	
CCOC(=O)C[C@@]1(c2ccc(Cl)cc2)c2ccc(F)cc2C[C@H]2CCCN21	963112392	SLRNMLQMRLSSMN-DENIHFKCSA-N	387.882	4.696	0	1	GJAF	
C[C@H](C1=CC=C2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]21C)N(C)C=O	2356702734	RDMXTBHNRSLEKA-DJRXRVBASA-N	384.608	4.892	0	1	GJAF	
Cc1nc2c3c(n1)N(c1ccc(Cl)cc1Cl)C[C@H]3CCN2CC1CC1	1491807	YALBAQFFCQQJKN-CYBMUJFWSA-N	375.303	4.947	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(CC3CCCCC3)CC1)C2	4617738	BRSFFGZGURCVGX-HXUWFJFHSA-N	385.548	4.741	0	1	GJAF	
Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n([C@H](C)CN(C)C)c2n1	7991844	KZEZQZSQGYFMPX-MRXNPFEDSA-N	392.551	4.669	0	1	GJAF	
COc1ccc2nccc(C3=CC[C@@H]4CCN(C(=O)c5ccccc5)[C@H]3C4)c2c1	13220640	JLWRMXHSXXLZGM-OSPHWJPCSA-N	384.479	4.952	0	1	GJAF	
CCOc1ccc(Cl)cc1OC[C@@H]1CN(Cc2ccc(Cl)cc2)CCO1	13579647	VHJMRCGUSHKFIX-SFHVURJKSA-N	396.314	4.672	0	1	GJAF	
C[C@H]1CN(Cc2ccc(C(C)(C)C)cc2)CC[C@@]1(C)c1cccc(C(N)=O)c1	13587983	DSFSXBHSUAETCR-AVRWGWEMSA-N	378.560	4.883	0	1	GJAF	
CCCCCCn1cc(C(=O)Nc2ccc(OC)cc2)c(=O)c2ccccc21	13678294	RXUIMVCOCPUGDQ-UHFFFAOYSA-N	378.472	4.843	0	1	GJAF	
COc1ccccc1CNC[C@H](O)c1cc(C(F)(F)F)ccc1C(F)(F)F	28524301	IBEGFTROVONOCA-HNNXBMFYSA-N	393.327	4.556	0	1	GJAF	
CC/C=C/C/C=C/C/C=C\C/C=C/C/C=C/CCCC(=O)OC[C@@H](O)CO	29045310	DFRRSBYSSXKROX-JXGJGMOMSA-N	376.537	4.805	0	1	GJAF	
CC(C)(C)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1	29235718	XTBDSYXEQUVYAU-UHFFFAOYSA-N	395.406	4.553	0	1	GJAF	
S=C(N1CCC(Cc2ccccc2)CC1)N1CCC(c2cccc(Cl)c2)=N1	35943094	YOCSEEFMIJFLPT-UHFFFAOYSA-N	397.975	4.989	0	1	GJAF	
Cc1cc(Cl)ccc1C1=CC(C)(C)Oc2cc(NS(C)(=O)=O)ccc21	43202690	GQVYNMHEUSCGJD-UHFFFAOYSA-N	377.893	4.623	0	1	GJAF	
O=C(Nc1ccc(O[C@H]2CCN(Cc3ccccc3)C2)c(Cl)c1)c1ccco1	45191885	AHAVAJDJFWWXGG-SFHVURJKSA-N	396.874	4.839	0	1	GJAF	
CC(C)CCc1c(Oc2cc(=O)oc3cc(O)ccc23)ccc2ccc(=O)oc12	64549709	OULSCPFVHNKSPK-UHFFFAOYSA-N	392.407	4.986	0	1	GJAF	
O=C(Nc1cc2ccccc2cn1)c1c[nH]c2cccc(NCc3ccncc3)c12	66074159	KTCZLAGSXZATQK-UHFFFAOYSA-N	393.450	4.976	0	1	GJAF	
CCCCCN1CCc2cc(OC)c(OC)c3c2[C@@H]1Cc1cc2c(cc1-3)OCO2	72118644	QOTGAHJALZMGCE-SFHVURJKSA-N	395.499	4.745	0	1	GJAF	
O=C(C[C@@H]1C(=O)N(c2ccccc2)C[C@@H]1Cc1ccccc1)Nc1ccccc1	72138191	KSWBLSIDSYZISA-REWPJTCUSA-N	384.479	4.537	0	1	GJAF	
CC[C@@H](C)Cn1c(CC(C)C)nc2c(NCCc3ccccc3F)ncnc21	82180887	XAORLXUHFMIAQB-MRXNPFEDSA-N	383.515	4.865	0	1	GJAF	
C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CC[C@@H](C)C(=O)O	100801095	QAAUOYVROGXPRO-STDWOICMSA-N	398.543	4.948	0	1	GJAF	
CCOc1cccc(F)c1[C@@H]1C[C@H](C)C(=O)N1Cc1cccc(OC(F)F)c1	166731794	QBJBEALOLFIXNB-GUYCJALGSA-N	393.405	4.936	0	1	GJAF	
Cc1cc2ccccc2n1CCNC(=O)c1ccc(N2CCC(C)CC2)cc1	169351839	OPEKDKSNYZGMLW-UHFFFAOYSA-N	375.516	4.616	0	1	GJAF	
Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1n[nH]c(C2CC2)c1C	219033567	DEHXMLNIONQDJC-UHFFFAOYSA-N	396.494	4.682	0	1	GJAF	
Cc1cc(O)ccc1-c1ccc(CCC(=O)Nc2ccccc2C(=O)O)cc1	473109462	RVKQHYJZETVXBI-UHFFFAOYSA-N	375.424	4.637	0	1	GJAF	
CCCCCCOc1ccc(Br)cc1-c1nc2ncc[nH]c-2n1	586982087	PFSXZURARYSMIL-UHFFFAOYSA-N	375.270	4.693	0	1	GJAF	
N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2cccc(OCc3ccccc3)c2[nH]1	587052291	MSSFTZSPBAZMGF-QGZVFWFLSA-N	393.874	4.743	0	1	GJAF	
N[C@@H](Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)c1ccccc1Cl	587056995	MVACNJDVENDGQB-SFHVURJKSA-N	375.859	4.690	0	1	GJAF	
Cc1cc(-c2nc3ncccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1	587060561	AANFPRPWIONVLR-UHFFFAOYSA-N	388.862	4.688	0	1	GJAF	
COc1cc2nc([C@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c2cc1OC	587191942	PLXICJFCBKQTND-IBGZPJMESA-N	397.475	4.536	0	1	GJAF	
Cc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1N	587335635	LXQDBPNFSXKARP-GGAORHGYSA-N	377.415	4.696	0	1	GJAF	
CC1(C)[C@H]2CC[C@]1(C)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C2=O	587348757	FDONRSRJAVGNCP-BYYBNQSPSA-N	394.442	4.654	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(=O)O)(c1ccc(Cl)c(Cl)c1)O2	587377575	XATAOIKWEHJJFD-LJQANCHMSA-N	394.254	4.610	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cnc(-c4cccc5ccccc45)nc1)[C@@H](C2)C3=O	587436318	NRGGEQWODWCHAF-RDPSFJRHSA-N	394.430	4.794	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCc3cc(NC(C)=O)ccc31)CC2=O	587467583	BDFJSNNDFOVRLZ-HSZRJFAPSA-N	379.456	4.500	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)([C@@H]1CCN(Cc3ccccc3)C1)CC2=O	587481956	YHMMHFAEKZIPQX-KOSHJBKYSA-N	379.500	4.591	0	1	GJAF	
O=C1C[C@](c2ccccc2)(c2ccc(O)cc2O)Oc2c1ccc1c2CCCC1	587532281	KQKHCGUQNIARIH-VWLOTQADSA-N	386.447	4.886	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc2cc(O)ccc2c1	587608957	NMJQWVVJEPHDLN-QPPBQGQZSA-N	384.387	4.954	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1sc(Cl)nc1Cl	587616297	ZYDJBLNLBYNNAV-RISCZKNCSA-N	394.235	4.858	0	1	GJAF	
COc1cc(Cl)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587705606	YYLYXGHZGLUXOU-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)c(O)c(Cl)c2)N1	587722130	QZMLXUQRUBDQLP-NZFNHWASSA-N	388.639	4.710	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3c(F)ccc(F)c32)N1	587729928	IIARAMUAOZAGIH-DYBLOJMWSA-N	382.223	4.590	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc(F)ccc1C[C@H]2C	587731185	KRPVUZMARJJZNK-XCJKDKRRSA-N	378.260	4.697	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnc(-c3ccccc3)n2)N1	587775528	RKQXBDITNQQXQL-BLVKFPJESA-N	398.279	4.669	0	1	GJAF	
COc1ccc(C[C@@H](C)c2nc3cc(Br)cc(C)c3[nH]2)cc1OC	587925121	APGKSBVJKSFSEI-GFCCVEGCSA-N	389.293	4.997	0	1	GJAF	
CCCC[C@]1(CCCC(=O)O)c2cccc(F)c2CCN1[C@@H]1CCSC1	962719570	VYJYUQKHOHCAQN-IERDGZPVSA-N	379.541	4.830	0	1	GJAF	
O=C(O)CCC[C@]1(c2cccc(Cl)c2)c2ccc(F)cc2C[C@@H]2CCCN21	963093534	AFDHRXJIEOKMPZ-UGKGYDQZSA-N	387.882	4.998	0	1	GJAF	
COc1ccc([C@]2(c3ccccc3Cl)NCCc3ccc(O)cc32)c(C)c1	963329394	NQAIIEPHOZCTKB-HSZRJFAPSA-N	379.887	4.800	0	1	GJAF	
CC[C@H](c1nc(O)c2cnn(C3CCCC3)c2n1)N1CC[C@H](c2ccccc2)C1	1772578864	CZEXGWMHYREPCL-FXAWDEMLSA-N	391.519	4.588	0	1	GJAF	
Cc1n[nH]c(=Nc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)s1	1857540792	STDOBYGVKXQNBV-UHFFFAOYSA-N	378.301	4.598	0	1	GJAF	
CC(C)CN1[C@H](C)Cc2c(ccc3n[nH]cc23)[C@H]1c1ccc(/C=C/C(=O)O)cc1	1857593504	CZDSGCCSLPSVEF-XWHIVXILSA-N	389.499	4.653	0	1	GJAF	
Cc1ccc(NC(=O)N[C@@H](C(=O)N[C@H](C)c2ccccc2)c2ccccc2)cc1	1857761527	DODRSMUMOSCVMI-XMSQKQJNSA-N	387.483	4.735	0	1	GJAF	
COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNCC4CC4)C=C3C)[nH]c2c1	2356565916	QHMAEEPXIOPHFY-QKNQBKEWSA-N	381.564	4.968	0	1	GJAF	
COc1cc(Nc2nc3cc(C(F)(F)F)ccc3nc2C)cc(OC)c1OC	1622446	VVLHMGDRFWEAFG-UHFFFAOYSA-N	393.365	4.726	0	1	GJAF	
COc1ccc(C(=O)c2c(C)n(C[C@@H]3CCCCN3C)c3ccccc23)cc1	13781961	IXHRPISTPSNMMJ-IBGZPJMESA-N	376.500	4.674	0	1	GJAF	
CCCCCN1N=C(C(=O)NC2C3CC4CC(C3)CC2C4)C[C@H]1c1ccccc1	43203465	AAWYILVBJLFYNG-LZFRHSQXSA-N	393.575	4.921	0	1	GJAF	
O=C(COc1ccc(Cl)cc1)Nc1nnc(-c2ccc3ccccc3c2)o1	66124242	KMYUHSIFCQRXHF-UHFFFAOYSA-N	379.803	4.561	0	1	GJAF	
O=C(COc1ccc(F)c(Cl)c1)Nc1nnc(-c2ccc3ccccc3c2)o1	66167235	ZDXKYCIELJQYLR-UHFFFAOYSA-N	397.793	4.700	0	1	GJAF	
Brc1ccccc1-c1nnc2ccc(-c3c[nH]c4ccccc34)nn12	82060514	FKMRLSQKGLDPIO-UHFFFAOYSA-N	390.244	4.702	0	1	GJAF	
COc1ccc(/C=C(/NC(=O)c2ccccc2)c2nc3ccc(C)cc3[nH]2)cc1	103173094	IXNKZFCVBHGBCH-PXLXIMEGSA-N	383.451	4.808	0	1	GJAF	
CCc1nn(C)c(C(=O)NCc2ccccc2Oc2ccc(C)cc2)c1Cl	103275623	CJXHCNQAFTVZDK-UHFFFAOYSA-N	383.879	4.667	0	1	GJAF	
COc1ccccc1[S@@](=O)c1c(O)c(-c2cccnc2)cc2ccccc12	299830608	IQZIVGDAZLAQRM-HHHXNRCGSA-N	375.449	4.783	0	1	GJAF	
Oc1c(-c2nc3c(Cl)c(Br)cnc3[nH]2)ccc2c1CCCC2	586897557	FVBMGLOSGLGNBD-UHFFFAOYSA-N	378.657	4.625	0	1	GJAF	
O=C1c2ccccc2-c2cc(CC(=O)C(F)(F)C(F)(F)F)nc3cccc1c23	587103063	ANGAXBKTCQHYIA-UHFFFAOYSA-N	391.295	4.755	0	1	GJAF	
CSc1ccc2nc(-c3cc(I)ccc3F)[nH]c2c1	587182983	SNWUQUVXPOSKSY-UHFFFAOYSA-N	384.217	4.696	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCc3cc(F)ccc32)[C@H]1c1ccc(F)cc1	587334201	LSRSKXRIZNZSQN-JTHBVZDNSA-N	378.374	4.871	0	1	GJAF	
Cc1c[nH]c2c1[C@]1(CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587343403	BVRSYFIMFSOCNG-GMAHTHKFSA-N	377.415	4.759	0	1	GJAF	
CCO[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C12CCC2	587349996	CZUZWLVYOLFULL-TXTKFYIRSA-N	382.431	4.608	0	1	GJAF	
CC[C@]1(c2cc(Br)c(C)s2)CC(=O)c2cc(C)cc(N)c2O1	587409207	HFABMULRVCXSOY-QGZVFWFLSA-N	380.307	4.980	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cn(-c4ccccc4)nc1C(C)(C)C)[C@@H](C2)C3=O	587431633	LEWPQSCCEXSSME-HTAPYJJXSA-N	388.467	4.667	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1c(-c4ccccc4C)nc4ccccn14)[C@@H](C2)C3=O	587436197	NOYPXRWWBIRMHQ-AVRWGWEMSA-N	396.446	4.807	0	1	GJAF	
CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1O[C@@H](C)CC	587438833	ICLUEMJIHCAQIG-IWBYOKNISA-N	382.456	4.760	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(C[C@H]3CCCO3)c1C)CC2=O	587470548	KYLWPLHSJVXIMX-ZHRRBRCNSA-N	383.488	4.649	0	1	GJAF	
CC[C@]1(c2c(F)cccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587554894	FNDKEFNVBNIQGK-DENIHFKCSA-N	382.362	4.938	0	1	GJAF	
C[C@@]1(c2cccc(OC(F)F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587557060	PYBVIBACOZLQEG-AVRDEDQJSA-N	398.361	4.871	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(Cl)cc2N)N1	587700631	VHOYWCWAHUFGKZ-XYZCENFISA-N	383.692	4.622	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C(F)(F)F)ccn2)N1	587717261	WSKZHMHPSITJDT-VXJOIVPMSA-N	389.190	4.626	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3cc(F)ccc32)N1	587736724	WTVQOUQAXVUVCC-WLRWDXFRSA-N	378.260	4.841	0	1	GJAF	
CC(C)(C)Oc1ccc(O)n1Cc1nc2ccccc2n1Cc1cccc(F)c1	587945094	JFOKXYKUEPUCIJ-UHFFFAOYSA-N	393.462	4.956	0	1	GJAF	
CCCCCC[C@]1(C(=O)O)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962637827	PJKONFXKWWYIMS-WIOPSUGQSA-N	392.543	4.684	0	1	GJAF	
c1ccc(-c2cccc3c2[C@@]2(CCCc4nn(-c5ccccc5)nc42)NCC3)cc1	962658592	DHTXSJKMIJCBQI-AREMUKBSSA-N	392.506	4.660	0	1	GJAF	
C[C@]1(c2ccc(Oc3ccccc3F)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962905312	PHSCERVBSKWZBQ-NZQKXSOJSA-N	395.405	4.620	0	1	GJAF	
COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3cccc(C)c3)CC1)C2	3814286	QBOHSSFTEGRUFM-OAQYLSRUSA-N	393.527	4.670	0	1	GJAF	
Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)NCc1ccccc1Cl	6807086	FEAPGZRGTKZNMC-UHFFFAOYSA-N	390.874	4.555	0	1	GJAF	
COc1ccc(OC(=O)[C@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@H]2N3C)cc1	13740266	UHKQIPANFISESU-ZXNZYJFHSA-N	385.891	4.521	0	1	GJAF	
CCCC/C=C\CCCCCCC/C=C1\C[C@@](CO)(COC(C)=O)OC1=O	26719035	ZGJXDNKCPLZTLH-BAFAPYHOSA-N	380.525	4.631	0	1	GJAF	
CC(C)CC[C@H](c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1	28886079	QDBGJDVAAFHJJT-HSZRJFAPSA-N	391.559	4.592	0	1	GJAF	
O=C(Nc1ncc(C(F)(F)F)o1)[C@H]1c2ccccc2Oc2ccc(F)cc21	38934030	DMOMHABJGPEXOA-HNNXBMFYSA-N	378.281	4.709	0	1	GJAF	
COc1cc(-c2c(O)n[nH]c2-c2ccc3ccccc3c2)cc(OC)c1OC	49113162	XBYPUXHHORJEPO-UHFFFAOYSA-N	376.412	4.628	0	1	GJAF	
N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)C[C@@H]1C=Nc2ccccc21	103333090	BUCZDJYEOAQTHL-YADHBBJMSA-N	394.478	4.893	0	1	GJAF	in-vivo
O=[S@@](c1ccccc1)N1CCC2(CC1)O[C@H](c1ccccc1)c1ccccc12	141799092	PJFGRRRPVXWWRU-QDPGVEIFSA-N	389.520	4.820	0	1	GJAF	
CN(C(=O)c1cccc(Cl)c1)[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1	169324190	FJZCYBXXWBENAS-UWJYYQICSA-N	393.918	4.655	0	1	GJAF	
COCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc(Cl)cc1)[C@@H]23	169333647	FKLBGFALEMLEOW-ADHNFCLRSA-N	390.999	4.832	0	1	GJAF	
FC(F)(F)Oc1cc2nc(-c3occ4c3CCC4)[nH]c2cc1Br	586904895	DACKUSMTRIGXTN-UHFFFAOYSA-N	387.155	4.973	0	1	GJAF	
CC[C@@H]1OCCC[C@@H]1c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1	586914108	UJXWMULBDVBAPM-YOEHRIQHSA-N	397.450	4.905	0	1	GJAF	
CCCCCOc1cc2nc(C[S@@](=O)CC3CC3)[nH]c2cc1Br	586960760	YAODOVJHVWYNFV-QHCPKHFHSA-N	399.354	4.553	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)C[C@@H](c1nccn1C)CC4)-c1ccccc1C2=O	587096460	BPVHCDNJWIUTTC-HNNXBMFYSA-N	379.463	4.761	0	1	GJAF	
Cc1c(C(=O)O)[nH]c2c1-c1nc3cccc4c3c(c1CC2)-c1ccccc1C4=O	587106039	LCOAEEGTFGDIJR-UHFFFAOYSA-N	380.403	4.547	0	1	GJAF	
CC(=O)[C@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340091	WVIDGKYATLPEDD-JTHBVZDNSA-N	394.373	4.514	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1cc(Cl)ccc1Br)[C@@H](C2)C3=O	587414832	XXGPFYVAJBHQTG-SCLBCKFNSA-N	393.664	4.774	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(-c3cccnc3)c1C)CC2=O	587470269	JVPYUSZXWSPVDF-JOCHJYFZSA-N	376.456	4.854	0	1	GJAF	
CCOC(=O)c1ncc(Cl)cc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587497027	DSTHFAGCIOSWSL-QFIPXVFZSA-N	399.874	4.671	0	1	GJAF	
CC1(C)[C@H]2CC[C@]1(C)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@H]2N=O	587574500	XBLLPPMISYPULN-PFXBBCFLSA-N	393.439	4.684	0	1	GJAF	
Cc1cc2nc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[nH]c2cc1C	587586695	CVEPBESRSWPPTK-SIKLNZKXSA-N	386.407	4.588	0	1	GJAF	
Cc1ccc2[nH]c3c(c2c1)CC[C@]31Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592991	ZUKCPSJVKKDPOY-SQJMNOBHSA-N	397.430	4.985	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc2ncsc2c1	587615951	AINVCLRECIDPDO-NQIIRXRSSA-N	375.405	4.705	0	1	GJAF	
COc1cc2c(cc1[C@H]1N[C@H](C)Cc3ccc(F)c(Br)c31)CCC2	587805379	DGWAUMGOCSBDDW-BIBXISHDSA-N	390.296	4.709	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(c2)CC(C)(C)O3)N1	587829344	BUERPFXJZVTJAC-WLRWDXFRSA-N	390.296	4.925	0	1	GJAF	
CC(C)c1ccc(-c2cc(O)n(-c3nc(N4CCCCC4)ncc3F)c2O)cc1	587946530	WBWJOHJDXDVNLU-UHFFFAOYSA-N	396.466	4.598	0	1	GJAF	
COc1ccc2c(c1)[C@](CC(=O)c1cccs1)(C(F)F)N(C(C)C)CC2	962092095	MHAVXZDXTCACPY-HXUWFJFHSA-N	379.472	4.757	0	1	GJAF	
Cc1cccc(N)c1[C@@]1(C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962642223	OHZMFDXZEYQNES-BKMJKUGQSA-N	383.539	4.588	0	1	GJAF	
COc1ccc(-c2nc(CN3CCCC[C@H]3c3nccn3C)c(C)o2)c(C)c1C	59866697	BVTCELZGBMCJOG-FQEVSTJZSA-N	394.519	4.736	0	3	GJAF	
COc1ccc(NC(=O)[C@]2(C)CCN2Cc2csc3ccccc23)cc1OC	61904175	KAWFAQNKQJLXIH-QFIPXVFZSA-N	396.512	4.522	0	3	GJAF	
COc1c(C)cc([C@H](O)c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)cc1C	61906864	JVXPTJJITLRMRA-KRWDZBQOSA-N	376.378	4.803	0	3	GJAF	
CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCCOC	4310537	XQFCTWGMOSJTKB-OALUTQOASA-N	398.906	4.646	0	1	GJAF	
COc1cccc(-n2c(CCc3c[nH]c4ccccc34)nc3ccccc3c2=O)c1	13821519	ORAGDXIOMAXUIW-UHFFFAOYSA-N	395.462	4.661	0	1	GJAF	
CCCC/C(=C\c1cnc(CCCC)n1Cc1ccc(C(=O)O)cc1)C(=O)O	13831928	MARKCDNHDLIMBS-QGOAFFKASA-N	384.476	4.630	0	1	GJAF	
CC1(c2nnc3ccc(-c4ocnc4-c4cc(F)c(F)cc4F)cn23)CCC1	14961354	PWWIHBOBIJUPSU-UHFFFAOYSA-N	384.361	4.910	0	1	GJAF	
CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)COC2	34056711	LLTPBNKXSYWJPS-UHFFFAOYSA-N	380.492	4.652	0	1	GJAF	
C[C@@H]1CCCN1CCc1ccc(-c2ccc(=O)n(-c3ccc(Cl)cc3)n2)cc1	73166734	VNILVLXMZOAUEX-QGZVFWFLSA-N	393.918	4.580	0	1	GJAF	
CCCc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NC(C)C)n2)cc1	82195807	PLBDDARUONIMME-KRWDZBQOSA-N	391.606	4.821	0	1	GJAF	
c1ccc(-c2csc3ncnc(N4CCC(CNC5CCC5)CC4)c23)cc1	146525082	JDWNGZFYBXFOOU-UHFFFAOYSA-N	378.545	4.717	0	1	GJAF	
CN(C)CCCN(C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	253637330	FMTFZYKYVZBISL-NCRKMJHLSA-N	388.640	4.562	0	1	GJAF	
Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)NC1CCCCC1	261087096	CTQMYZRBBXTDJI-NQIIRXRSSA-N	384.568	4.512	0	1	GJAF	
S=C(NCc1ccccc1)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1	299825642	MYCZDJUJVFHLAU-OAQYLSRUSA-N	386.524	4.511	0	1	GJAF	
CCOC(=O)C[C@H]1CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586989838	RJPIJUQUYUVQSQ-CYBMUJFWSA-N	387.435	4.525	0	1	GJAF	
Cc1ncsc1CCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	587027602	WJXLTJGETBHBIS-UHFFFAOYSA-N	390.228	4.894	0	1	GJAF	
CCOC(=O)[C@]1(C)CCc2nc3c(C)ccc4c3c(c2C1)-c1ccccc1C4=O	587099237	WXKTYUPNMISIFK-RUZDIDTESA-N	385.463	4.813	0	1	GJAF	
Cc1c(-c2cc3c4c(cccc4n2)CC3)nnn1-c1cccc(Br)c1	587207231	DJVMWWNJYHQRGP-UHFFFAOYSA-N	391.272	4.652	0	1	GJAF	
CC(=O)N[C@@H](Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)c1ccc(C)cc1	587216736	KYDDPNREMJJYJP-QFIPXVFZSA-N	397.478	4.522	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@@]2(CCOc3c(F)cccc32)[C@H]1c1ccc(F)cc1	587331541	HUQZSWDOWUBGTO-NZQKXSOJSA-N	394.373	4.707	0	1	GJAF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)CC[C@H](NC(C)=O)C3)c1	587363948	XPXNCGNZYWDHBC-INIZCTEOSA-N	386.451	4.650	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1cccnc1)(c1ccc(F)c(F)c1)CC2=O	587467479	SMFSELQWWHRISP-HSZRJFAPSA-N	395.405	4.927	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1cc(C)cc(C)c1)CC2=O	587469494	IRCSTODEORTPQK-HSZRJFAPSA-N	381.472	4.714	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccccc1N1C[C@H](C)O[C@H](C)C1)CC2=O	587475863	NCZWAEIFVVFUFN-VBURHUQHSA-N	395.499	4.665	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(CC(=O)O[C@@H](C)c1ccccc1)CC2=O	587484488	SAVGMRSNXMRRAB-WNSKOXEYSA-N	382.456	4.763	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cncc3nc(C(C)(C)C)oc13)CC2=O	587486972	UZPGHXVFYGZJAH-SFHVURJKSA-N	380.444	4.885	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)cc(Cl)c1O	587570700	XGGQWHNADPYHBI-OXQOHEQNSA-N	386.762	4.593	0	1	GJAF	
C[C@@H]1C[C@@H]1c1ncc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1	587611683	JDPWYXBBRORUNW-NGWUFWBOSA-N	379.437	4.675	0	1	GJAF	
CCCCn1nc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C	587763250	IKPDOHWFBNHZSG-VOJFVSQTSA-N	380.305	4.517	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@H]2c2cccnc2)N1	587779364	REXXCDDYHVICEK-XFHNUULXSA-N	375.285	4.680	0	1	GJAF	
COc1cc2c(cc1OC)[C@](CC1CCCCC1)(c1ncco1)N(C)[C@@H](C)C2	962624044	CUNYVKWUZXBUIN-QMHKHESXSA-N	384.520	4.782	0	1	GJAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1ccc(Oc2cccnc2)cc1	963604003	DFEJFLAHYDYTAH-CMJOXMDJSA-N	376.456	4.515	0	1	GJAF	
CC=C(C)C(=O)OC[C@H](O)COC(=O)CCCCCCCCCCC(C)C	2356409528	LKQLGZHMJXGORW-HXUWFJFHSA-N	384.557	4.957	0	1	GJAF	
COCCNC(=O)c1c(-c2ccccc2F)noc1-c1cccc2ccccc12	2483192	DZUOBTWKOSOPIU-UHFFFAOYSA-N	390.414	4.677	0	1	GJAF	
COc1ccc(Nc2nc(-c3cc(C(=N)N)sc3SC)cs2)cc1	28008013	QJRTVZFPEDJWOS-UHFFFAOYSA-N	376.532	4.630	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C(=O)c5ccc[nH]5)CC[C@H]4[C@H]3CC[C@@H]12	34801323	OWMWQKPUPFZUNE-PYAURBMTSA-N	382.548	4.677	0	1	GJAF	
CCC(CC)CN1C[C@H]2[C@@H](NC(=O)c3cc(Cl)cc(Cl)c3)CC[C@H]2C1	66129695	SWJDENREBUOZHO-KYNGSXCRSA-N	383.363	4.870	0	1	GJAF	
Fc1cc(F)cc(CNC[C@H]2CCC[C@@H](CNCc3cc(F)cc(F)c3)C2)c1	95590026	WZPKLPKWJIILNR-IYBDPMFKSA-N	394.456	4.929	0	1	GJAF	
Cc1ccc(-c2cc(C(=O)NC3CC3)cc(N3C(=O)OC[C@H]3C(C)C)c2)cc1	113541076	FLIRILDGLQMFEZ-NRFANRHFSA-N	378.472	4.535	0	1	GJAF	
Cc1cccc(C)c1-c1cccc(COc2cc3c(cn2)[C@H](CC(=O)O)OC3)c1	116390204	BXUPSQCAUMEOTH-NRFANRHFSA-N	389.451	4.990	0	1	GJAF	
O=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)N=C2SCCCCN12	169322717	NEHXBXHIBHJACX-UYRXBGFRSA-N	398.915	4.985	0	1	GJAF	
C[C@@H](c1ccccc1)[C@@H](O)/C=C/[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O	169692139	VGRCPALIWBYEPM-HMDIAJDPSA-N	384.516	4.702	0	1	GJAF	
O=C(CCc1ccccc1)c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)CC2	215338638	YHQGXYGQBYLSFM-JOCHJYFZSA-N	390.435	4.685	0	1	GJAF	
O[C@H]1C[C@H](c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c2ccccc21	586901723	HVTULBJGIXMFBP-BONVTDFDSA-N	397.194	4.913	0	1	GJAF	
FC(F)(F)Oc1ccc2nc(-c3cnn4cccc(Br)c34)[nH]c2c1	587006628	MMUIXWQJTCDVMH-UHFFFAOYSA-N	397.154	4.539	0	1	GJAF	
CCc1ccc(-c2nc(-c3nc4cnc(C(F)(F)F)[nH]c-4n3)cs2)cc1	587016274	SZUJCPHEHXNOAC-UHFFFAOYSA-N	375.379	4.676	0	1	GJAF	
Cc1nn(Cc2ccc(C(=O)c3coc4ccccc34)o2)c(C)c1Br	587280728	VWXKXMWWDQOFRE-UHFFFAOYSA-N	399.244	4.881	0	1	GJAF	
COCC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587349959	QWCMIOSDROGYJN-ISKFKSNPSA-N	392.426	4.822	0	1	GJAF	
Cc1cc(O)ccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587356372	PDYIDXNHCFTBIG-GGAORHGYSA-N	378.399	4.820	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(Br)c1OC)CC2=O	587457231	WTGKWXBQJAAWAQ-KRWDZBQOSA-N	391.261	4.822	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnc(Br)cc1C)CC2=O	587459109	MWGSRTPBABREDK-MRXNPFEDSA-N	376.250	4.517	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C1CCC1)([C@H](C)C(=O)OC(C)(C)C)CC2=O	587478454	AUPXDAYZFCSPKS-FATZIPQQSA-N	388.504	4.827	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCC[C@@H](C(F)(F)F)C2	587558332	WLVJOSNYZOMVMA-RNRVQEDPSA-N	378.346	4.845	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2Br)N1	587677232	HJUVLDCRSFCEHC-FVMDXXJSSA-N	399.101	4.974	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(-c3cnccn3)c2)N1	587773437	ILUQZAFTSBHOFO-FKIZINRSSA-N	398.279	4.669	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3c(c2)CCCN3)N1	587789211	ALRHZGXZBIWZET-MPBGBICISA-N	389.312	4.744	0	1	GJAF	
O=C([C@@H]1CCCN(Cc2ccc(F)cc2)C1)n1nc2cc1Oc1ccc(F)cc1-2	587874016	SFCNVDOQUNBSSM-OAHLLOKOSA-N	395.409	4.486	0	1	GJAF	
COc1ccccc1-c1ccc(OC)c([C@H](CC(=O)O)c2ncc(C)s2)c1	1772613649	DUEVBLZQMHDGQG-KRWDZBQOSA-N	383.469	4.742	0	1	GJAF	
CC1=C[C@H](CNC2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2n1C	2356309232	NSEXHWYBMBDYDO-VWPQPMDRSA-N	395.591	4.739	0	1	GJAF	
CC[C@H](C)COC(=O)[C@@H]1CCC[C@@](C)(CCCOC(=O)c2ccccc2)O1	2356803848	XMIHGYAKRRRFHX-JLMWRMLUSA-N	376.493	4.541	0	1	GJAF	
CC(=O)c1ccc(O[C@@]2(C)CCN(Cc3ccccc3OC(F)F)C2)cc1	61905974	ULPOWUWZJMVRQD-NRFANRHFSA-N	375.415	4.534	0	3	GJAF	
CCCCCCC1=NO[C@@H](c2ccccc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1	4275078	AJWFCCXVNFJJNW-VABKMULXSA-N	394.515	4.550	0	1	GJAF	
CC1=C[C@H]2Oc3c(C=O)c(O)c(C(=O)CC(C)C)c(O)c3C[C@@]2(C(C)C)CC1	15209993	QNRDYJXKJDDFMZ-WZONZLPQSA-N	386.488	4.825	0	1	GJAF	biogenic
Oc1c(Cl)ccc2c1[C@@H]1c3cccc[n+]3[C@H]2CC1(c1ccoc1)c1ccoc1	27188495	XDFHJVDQPOYNBG-FPOVZHCZSA-O	390.846	4.944	0	1	GJAF	
CC(C)=CCOc1cc(Nc2ncc(Br)c(N)n2)ccc1Cl	28568350	SKEQUKTUJHPBJV-UHFFFAOYSA-N	383.677	4.563	0	1	GJAF	
COc1ccc([C@H](CCN2CCC[C@H](C)C2)c2c(O)cc(OC)cc2OC)cc1	36387918	ZUVXUHZYQLYAOX-UWJYYQICSA-N	399.531	4.672	0	1	GJAF	
O[C@@H]1CC[C@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)CC1	38496167	AZVJXFKMLABOQL-RBZQAINGSA-N	383.507	4.504	0	1	GJAF	
Cc1c(C(=O)NC2CCCC2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C	45301125	FYOWLYZYEMWLPL-UHFFFAOYSA-N	398.457	4.539	0	1	GJAF	
COc1ccc(C(=O)[C@@H]2C[C@H]2CN2CC=C(c3c[nH]c4ccccc34)CC2)cc1	45324457	AVQBFPTVHRARID-SIKLNZKXSA-N	386.495	4.785	0	1	GJAF	
Clc1ccc(Oc2ccc(OC[C@@H]3CCCCN3Cc3ncon3)cc2)cc1	49088941	XBMPZILTJJGMJF-KRWDZBQOSA-N	399.878	4.949	0	1	GJAF	
CC(=O)N1N=C(c2cc(C3CC3)nc3ccccc23)O[C@@H]1c1c[nH]c2ccccc12	66351941	NCWJTFNDWYVKDD-XMMPIXPASA-N	396.450	4.833	0	1	GJAF	
CC(=O)[C@H]1[C@H](C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1	72140909	AHCWZEKNBFRKFE-BKTGTZMESA-N	390.405	4.566	0	1	GJAF	
C[C@H]1CCCC[C@H]1NC(=O)c1cnc(NC2CCCC2)nc1-c1ccccc1	82132268	MZSWVNZCRWBOEE-OXJNMPFZSA-N	378.520	4.807	0	1	GJAF	
COc1ccccc1C(=O)NC(=O)Nc1ccc(C(C)C)c(C(F)(F)F)c1	84620019	MRXNYOGGYAMVHE-UHFFFAOYSA-N	380.366	4.799	0	1	GJAF	
O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](OCc2ccccc2)CC1	101109552	NHFGOQWLXHVPQK-OPPLEYLWSA-N	382.548	4.782	0	1	GJAF	
CC(=O)N1N=C(c2ccc(-c3ccccc3F)o2)O[C@@H]1c1ccc(Cl)cc1	103210286	YVJHFSHVKLRJQW-HXUWFJFHSA-N	384.794	4.978	0	1	GJAF	
c1cc(SC2CC2)ccc1CN1CCC[C@@H](Nc2ccc3[nH]ncc3c2)C1	114335917	XOGZXGLZHJWWDZ-LJQANCHMSA-N	378.545	4.894	0	1	GJAF	
Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc(Cl)c(Cl)c1	117588851	AWMWLZVPQLGHTC-UHFFFAOYSA-N	394.302	4.505	0	1	GJAF	
CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCCN)nc12	141036276	YNSKNIDAACFBJU-UHFFFAOYSA-N	394.567	4.786	0	1	GJAF	
O=c1[nH][nH]c(-c2ccccc2)c1Cc1c(O)ccc2cc(Br)ccc12	169311770	ZOYDIYYVBBHFHJ-UHFFFAOYSA-N	395.256	4.582	0	1	GJAF	
C[C@@H]1CCC[C@H](NC(=O)[C@@H]2c3ccccc3C(=O)N2[C@H](C)c2ccccc2)[C@@H]1C	248104170	OQFFUTPWFNRZLV-NTLKZJPLSA-N	390.527	4.886	0	1	GJAF	
COC(=O)[C@H]1[C@@H](c2ccc(-c3ccc(Cl)s3)cc2)C[C@H]2CC[C@H]1N2C	253685567	KCLFVYJVMWCHLK-NNFUDEMPSA-N	375.921	4.808	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@H]2c3nc4cccc5c4c(c3[C@@H]2C1)-c1ccccc1C5=O	587107441	RRKMMNUXFYLMKX-IAGOWNOFSA-N	398.462	4.878	0	1	GJAF	
COc1cc(-c2nc3cccc(C(F)(F)F)c3[nH]2)nn1-c1ccccc1F	587155908	IRKLLSLABGWWAY-UHFFFAOYSA-N	376.313	4.582	0	1	GJAF	
COC(=O)c1ccc(-c2ccccc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587399213	JVDVQRAQJMFOBT-QFIPXVFZSA-N	387.435	4.737	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCOc1ccc(F)cc12	587569074	KCQMFHCBYBXNMP-NFBKMPQASA-N	392.382	4.561	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1-n1cccc1	587580814	ZLKILBVJZDVKEM-URXFXBBRSA-N	383.403	4.886	0	1	GJAF	
CC(C)(C)[C@]1(Cc2ccncc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587586269	JUMKORUOGJJYMH-GBXCKJPGSA-N	389.451	4.776	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCCCC2)o1	587599046	YWPOBXXCWABCHF-NZQKXSOJSA-N	391.423	4.678	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C(=O)c2cccc(Cl)c2)N1	587696195	DKJGJDIWTQJMLS-MGNBDDOMSA-N	396.687	4.874	0	1	GJAF	
O=C1COc2cc3[nH]c(/C=C\c4ccc(OCc5ccccc5)cc4)nc3cc2N1	587785028	XNVKZHKOTCQSIT-FLIBITNWSA-N	397.434	4.643	0	1	GJAF	
COCCCc1ccccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587791442	INGGUZGMUYREHO-ZUOKHONESA-N	392.312	4.791	0	1	GJAF	
Cc1c[nH]c2c1[C@]1(CC(C)(C)C2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587806913	WIPQDDYFTFRKLE-YUNKPMOVSA-N	391.328	4.975	0	1	GJAF	
Cc1cc2c([nH]1)CC(C)(C)C[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21	587806923	WQGDZTZPDLTLGL-YUNKPMOVSA-N	391.328	4.975	0	1	GJAF	
CCc1ccc(OC)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587808196	PMYXRLWKXQNHMD-YUNKPMOVSA-N	392.312	4.957	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccc(F)c(Br)c2[nH]1	587929437	JSGWHCGUUGKLHI-VOJFVSQTSA-N	375.241	4.918	0	1	GJAF	
COc1ccc(-c2c(C)noc2C)cc1COc1ccc(CCC(=O)O)c(F)c1	653842859	PGTVGIDWZYPQSP-UHFFFAOYSA-N	399.418	4.702	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(CC(=O)c1ccccn1)C(F)(F)F	963226910	IMKJPOMMDXXIPK-QRWLVFNGSA-N	376.422	4.769	0	1	GJAF	
CCN(CC)CCNC(=O)c1cc(-c2ccccc2)nc2ccc(Cl)cc12	1857551304	GNVRAFZGUISYFY-UHFFFAOYSA-N	381.907	4.627	0	1	GJAF	
COc1cccc(CNc2nc3cc(-c4ccccc4C)sc3c(=O)n2C)c1	61928747	YDVILGJAYRBZEE-UHFFFAOYSA-N	391.496	4.591	0	3	GJAF	
O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)O[C@@H](CCc1ccccc1)C2	72137941	JZOAYDGYVCARNX-LPHOPBHVSA-N	398.915	4.749	0	3	GJAF	
COc1ccc2c(c1)c(CCC(=O)Nc1ccncc1)cn2Cc1ccccc1	13556580	YHTXUYWUQPJUKS-UHFFFAOYSA-N	385.467	4.665	0	1	GJAF	
CCN1C=[N+](CC)[C@@H](c2ccc(O)cc2Cl)[C@H]1c1ccc(O)cc1Cl	13559442	FZBUSQBPUCOUKG-KDURUIRLSA-O	380.295	4.583	0	1	GJAF	
NC(=O)c1cc(C(=O)O)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1	14960627	VALODBNNMHVQKP-UHFFFAOYSA-N	385.341	4.837	0	1	GJAF	
CC(C)c1c(NC(=O)Nc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C	14976926	NYMNKQKVDUIVME-UHFFFAOYSA-N	384.867	4.597	0	1	GJAF	
CCOC(=O)c1cnc2cc(Cl)c(OC)cc2c1N1C[C@H](C)C[C@@H](C)C1	20103862	GWXJZXBTHFRSHX-CHWSQXEVSA-N	376.884	4.556	0	1	GJAF	
CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4C(=O)OC(C)(C)C)[C@H]3CC[C@H]12	26396521	AENAMZRBTXTPMX-ZJZKYWNMSA-N	389.580	4.808	0	1	GJAF	
Oc1ccc(N2CCN3C[C@@H]2CC[C@@H]3C(c2ccccc2)c2ccccc2)cc1	28458817	IBXZWXRNPDSFTR-UKILVPOCSA-N	384.523	4.877	0	1	GJAF	
COc1ccc([C@H](c2ccc(OCCN3CCCC3)cc2)c2cccnc2)cc1	28709315	BPEKKXNZTCOTQJ-RUZDIDTESA-N	388.511	4.745	0	1	GJAF	
CC(C)Cc1ccc([C@H](C)C(=O)N2CCN(/C=C/c3ccccc3)CC2)cc1	31821271	UEWFAZWVKGZFRY-ARKBFRDHSA-N	376.544	4.804	0	1	GJAF	
CC(C)C[C@@H]1C[C@@]2(CC[C@@H]3C[C@H]2C3(C)C)Oc2c(C=O)c(O)c(C=O)c(O)c21	40379867	SULUCYRQUAHFJK-NNKAPNPISA-N	386.488	4.830	0	1	GJAF	
CC(C)N(C)c1nc2ccc(NC(=O)c3ccc(-c4ccccc4)nc3)cc2[nH]1	40974402	YXRHOIRPGMASOS-UHFFFAOYSA-N	385.471	4.722	0	1	GJAF	
COc1ccc(Cn2cnc3c(-c4cc5ccccc5o4)nc(Cl)nc32)cc1	45391577	ZKSSJHSHJVWIDE-UHFFFAOYSA-N	390.830	4.950	0	1	GJAF	
O=C(NCc1ccccc1)Nc1c(-c2ccc(F)cc2)[nH]c2ccccc2c1=O	49785713	WSXRKGGKFDVBTO-UHFFFAOYSA-N	387.414	4.656	0	1	GJAF	
CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccco2)n2c(nc3ccccc32)N1	64437208	RMHISYMPPYJOHW-HXUWFJFHSA-N	388.402	4.696	0	1	GJAF	
CC(C)CN(CC(C)C)C(=O)c1cnc(NCC2CC2)nc1-c1ccccc1F	82152642	IVKZJXYIAJTXDD-UHFFFAOYSA-N	398.526	4.859	0	1	GJAF	
CN(C(=O)CCCn1c(=O)oc2ccc(-c3ccccc3)cc21)c1ccccc1	84738881	SSHYRLRHBYMVCC-UHFFFAOYSA-N	386.451	4.705	0	1	GJAF	
O=C(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1cccc(Cl)c1	96922654	TVEFJRRSMBXENV-UHFFFAOYSA-N	396.859	4.720	0	1	GJAF	
Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4ccc(Cl)cc4)c3C2)nc1	114995094	NAJWMPSVESSMGN-HNNXBMFYSA-N	379.895	4.569	0	1	GJAF	
COc1cccc(-c2nccnc2C2CN(c3nc4ccc(F)cc4s3)C2)c1	140125227	PHSLEAGQXKEORO-UHFFFAOYSA-N	392.459	4.505	0	1	GJAF	
CC(C)[C@H](CN)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1	164952132	DBULRPQRUMLHAH-INIZCTEOSA-N	378.497	4.814	0	1	GJAF	
OCc1ccc(-c2nn(Cc3c(F)c(F)c(F)c(F)c3F)c3ccccc23)o1	169322391	UIQFNWARONYSOI-UHFFFAOYSA-N	394.299	4.532	0	1	GJAF	
Cc1ccc(Nc2ncc([C@H]3CCCN3C(=O)c3nccs3)cc2Cl)cn1	473106875	YPMPXTNHHUWHLS-MRXNPFEDSA-N	399.907	4.616	0	1	GJAF	
CCOC(=O)C(CC)(CC)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586989386	GZIYWDKCHHMIJP-UHFFFAOYSA-N	389.451	4.773	0	1	GJAF	
Cc1cc2[nH]c([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)nc2c(C)n1	587027089	PAPZOYDIKPCQAF-NEWSRXKRSA-N	394.544	4.711	0	1	GJAF	
C[C@@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587350705	XXWAFSDJJHIZLG-OFNKIYASSA-N	388.398	4.682	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1ccc(NC(=O)c4ccccc4)cc1)[C@@H](C2)C3=O	587432926	NPFDTTBYXGCOBL-NBGIEHNGSA-N	399.446	4.610	0	1	GJAF	
CCc1cc2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cnc2[nH]1	587586735	DEMYVCKSYXFFDO-UGKGYDQZSA-N	386.407	4.534	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Br)cc2)N1	587677601	IFPMGNOIIWJCER-ABKXIKBNSA-N	399.101	4.974	0	1	GJAF	
CCC(=O)Oc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587811218	NLUMMEKEXOPRRY-WLRWDXFRSA-N	392.268	4.527	0	1	GJAF	
Cc1cc2c(cc1C)[C@]1(CCO2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587834559	LIIKWCTVTBUMFY-RBZFPXEDSA-N	390.296	4.765	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3cc[nH]n3)s2)N1	587850122	XFXRQTDYPAJGBK-HUTHGQBESA-N	392.297	4.663	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc3c(s2)CCC3)N1	587855402	GAVHWNZKBSROHS-MLCYQJTMSA-N	380.326	4.936	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3ncsc3c2)N1	587857904	NKQWPDPMJXFJOW-XYZCENFISA-N	377.282	4.822	0	1	GJAF	
COCC[C@@]1(C(C)C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3	961751600	SEEOZHATNZMCAG-HSZRJFAPSA-N	388.552	4.726	0	1	GJAF	
Cc1ccc([C@@]2(C(C)C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)s1	962665192	LLDRFCJDGACHMK-XZOQPEGZSA-N	394.540	4.603	0	1	GJAF	
CCCN1[C@H](c2cccc(Cl)c2S(=O)(=O)CC)c2ccccc2C[C@H]1C	963238948	IEEFXBXZYHRFOM-QRWLVFNGSA-N	391.964	4.880	0	1	GJAF	
COC(=O)C(=C[C@H](C[C@H](C)[C@@H]1C=C[C@@](C)(O)CC1)OC(C)=O)CCC=C(C)C	2356727940	ZVQOOCHCSLVPBM-QYAKYFNYSA-N	392.536	4.507	0	1	GJAF	
CO[C@@H]1OC(c2ccccc2)=C(c2ccc(C(N)=O)cc2)c2ccc(F)cc21	95567553	KIZIQJFJKCXQAA-HSZRJFAPSA-N	375.399	4.516	0	3	GJAF	
Fc1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1	3639585	WAFXPQSOYPOPEQ-UHFFFAOYSA-N	378.278	4.998	0	1	GJAF	
Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NCC2CC2)C1	8624123	WKCXHJIYNUVLBL-SJLPKXTDSA-N	375.438	4.920	0	1	GJAF	biogenic
O=c1c(-c2cccc(Cl)c2)cccn1[C@@H](CN1CCCC1)c1ccccc1	13436636	JPUTZCOAZTZEHB-QFIPXVFZSA-N	378.903	4.854	0	1	GJAF	
COc1ccc2[nH]cc(CCCCN3CC=C(c4ccc(O)cc4)CC3)c2c1	13582353	SSHZMSUPVHRNNS-UHFFFAOYSA-N	376.500	4.994	0	1	GJAF	
O=C1N[C@H](O)c2c1c1c3cc(Cl)ccc3[nH]c1c1[nH]c3ccc(Cl)cc3c21	14767545	VPAUHAGHNLTFEI-LJQANCHMSA-N	396.233	4.997	0	1	GJAF	biogenic
O=C(c1cccs1)N1CCCc2cccc(OCCCN3CCCCC3)c21	38730278	JFSRBIHRASHFFM-UHFFFAOYSA-N	384.545	4.596	0	1	GJAF	
O=C(Nc1nc(C(F)(F)F)co1)[C@@H]1c2ccccc2Oc2ccc(F)cc21	38795267	CZZMGDJRWNPMPM-OAHLLOKOSA-N	378.281	4.709	0	1	GJAF	
Cc1cc(Cl)ccc1-n1nc(OCc2ccccc2C(F)(F)F)ccc1=O	40584444	CEORLAUQRPZBQW-UHFFFAOYSA-N	394.780	4.792	0	1	GJAF	
COc1cc2c3c(c1OCCC(C)C)-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4	72118160	DMNIJGSUKWUWRB-SFHVURJKSA-N	395.499	4.601	0	1	GJAF	
c1ccc2c(c1)CCCN2c1nc2cccc(N3CCCc4ccccc43)n2n1	96169740	QHABBBQFUPYNRY-UHFFFAOYSA-N	381.483	4.898	0	1	GJAF	
CN1C(=O)C[C@@H](c2ccccc2F)[C@@H]1[C@@H](O)c1cccc(-c2ccccc2)c1	96285186	BEUNABBKTBAHHM-ZTCOLXNVSA-N	375.443	4.541	0	1	GJAF	
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4C=C(O)[C@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@]12C	100738389	QSCGAVYHYGPGTM-GUMRKLFPSA-N	384.564	4.512	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCCC(=O)N1Cc1ccc2sc(C)nc2c1	103258117	OGPWWHGEUOVJDV-KRWDZBQOSA-N	396.512	4.876	0	1	GJAF	
CCOc1ccn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2n1	113660106	INAUCNDZLSOGJO-UHFFFAOYSA-N	384.483	4.800	0	1	GJAF	
CN1CC[C@@]2(C)C(=CC1=O)[C@H]1C[C@@H]1[C@H]1C3=CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]12	148069044	ADQIUBZAHUPKFB-JAOKOVIZSA-N	386.539	4.882	0	1	GJAF	
COc1ccc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc1F	169334498	OERYGHRZGYQIJF-MJRZITLZSA-N	393.458	4.980	0	1	GJAF	
CO[C@H](Cc1ccc(OCc2cccc(-c3c(C)cccc3C)c2)nc1)C(=O)O	169349560	XLGGWUXDDUZNHG-OAQYLSRUSA-N	391.467	4.587	0	1	GJAF	
CC[C@H]1CCCN1c1cccc(Nc2cc(-c3ccccc3)nn3ccnc23)n1	207361832	OKZAJPLILXKDGZ-SFHVURJKSA-N	384.487	4.914	0	1	GJAF	
CSc1sc(-c2nc3ccccc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C	586920856	ZSFDTNNPNASVRW-UHFFFAOYSA-N	386.951	4.849	0	1	GJAF	
N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cccc(Cl)c2[nH]1	587004718	YEIGVUPUJRYZTM-ZDUSSCGKSA-N	389.684	4.703	0	1	GJAF	
Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1	587011455	HACCMBQYLZJQGN-UHFFFAOYSA-N	381.848	4.897	0	1	GJAF	
Cc1cc2[nH]c([C@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)nc2c(C)n1	587032170	RNAMPHNXCZVPDK-OBTCNRAFSA-N	399.545	4.702	0	1	GJAF	
Clc1cc(Br)cc2nc(C[C@H]3OCCc4ccsc43)[nH]c12	587036586	GUWLLZPFMRAUIL-GFCCVEGCSA-N	383.698	4.897	0	1	GJAF	
Cc1c(-c2nc3cc(Br)cnc3[nH]2)cnn1-c1ccc(Cl)cc1	587075576	IRMIRBHSNQOHRL-UHFFFAOYSA-N	388.656	4.535	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@H]1Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587104097	MWLRMSLLEICKCY-CYBMUJFWSA-N	386.451	4.611	0	1	GJAF	
COc1ccc([C@]2(c3ccc(F)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587428729	OUDCWSLWGHECHV-YKSBVNFPSA-N	390.410	4.534	0	1	GJAF	
COc1cc2c3c(c1)O[C@](Cc1ccccc1)([C@@H]1CCOC(C)(C)C1)[C@@H](C2)C3=O	587455070	IGCLATPFCZLFBE-KNOQFWTLSA-N	392.495	4.629	0	1	GJAF	
CC(C)(C)OC(=O)NC[C@@]1(C2CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587509345	CFYGYTTYBZNXIY-HSZRJFAPSA-N	385.504	4.594	0	1	GJAF	
CCCCS(=O)(=O)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587531750	LWJMWODALPDQIG-JOCHJYFZSA-N	398.524	4.846	0	1	GJAF	
Oc1nc(O)c2cc3c(nc2n1)-c1[nH]c2ccc(C4CCCCC4)cc2c1CC3	587555675	QYFDTLIOGBLYPM-UHFFFAOYSA-N	386.455	4.731	0	1	GJAF	
COc1ccc2c(c1)[C@]1(CCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587805450	FIYAXCXOTFQMJI-YUNKPMOVSA-N	390.296	4.711	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(S)[nH]c3ccccc23)N1	587845706	RWDQAGBIMSRPBL-XYZCENFISA-N	391.309	4.982	0	1	GJAF	
Cc1ccc(C[C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c(C)c1	963177377	IKOKRCWKIVYNKT-ZWKOTPCHSA-N	397.824	4.858	0	1	GJAF	
CC(C)c1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(-c3ccccc3)nn12	1772576842	WCUKXMUJNMHJPB-UHFFFAOYSA-N	394.862	4.721	0	1	GJAF	
COc1cccc(Cl)c1-c1cc(F)cc([C@H](CC(=O)O)c2ncco2)c1	1772654319	QXXUUDRMJBMZNT-AWEZNQCLSA-N	375.783	4.749	0	1	GJAF	
N=c1[nH][nH]c2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccc12	1857601235	LSXYVDLEZUOTMC-UHFFFAOYSA-N	396.372	4.914	0	1	GJAF	
CC(C)=CCN1C(=O)[C@]2(CC(C)=C[C@@H](C)O2)c2c(Br)cccc21	38142342	GQSRBYRVJPLSAO-KUHUBIRLSA-N	376.294	4.712	0	3	GJAF	
O[C@H]1CCCc2nc3ccccc3c(NCc3c(F)c(F)c(F)c(F)c3F)c21	14946518	SHMLXHJDPNXDDR-ZDUSSCGKSA-N	394.343	4.912	0	1	GJAF	
CCCN(c1nccc(-c2c(F)cc(OC)cc2OC)n1)C(C1CC1)C1CC1	26186141	FWHTWWYQVUMWFF-UHFFFAOYSA-N	385.483	4.705	0	1	GJAF	
Cc1csc(N(C(=O)CSc2ccc(-c3ccccc3)nn2)C2CCC2)n1	84669833	ZAJGNGILMGFMHC-UHFFFAOYSA-N	396.541	4.586	0	1	GJAF	
Cc1cc(O)c(-c2ccc(CCN)c(Cl)c2)c2c1[nH]c(=O)c1sccc12	165155746	QASRRTOKJYIWGI-UHFFFAOYSA-N	384.888	4.578	0	1	GJAF	
CCOC(=O)c1c(-n2c(-c3ccccc3)cc3nccnc32)sc2c1CCC2	299832256	TXNYNYNPDCWALI-UHFFFAOYSA-N	389.480	4.814	0	1	GJAF	
CCCC(Br)(CCC)c1nc2ccc(C(=O)OC)c(OC)c2[nH]1	586970127	AESPSQAHSZNGDX-UHFFFAOYSA-N	383.286	4.549	0	1	GJAF	
CC(C)(C)OC(=O)Nc1nc(Cc2nc3cc(Cl)c(F)cc3[nH]2)cs1	587019554	PVECZYJCPVLLAC-UHFFFAOYSA-N	382.848	4.750	0	1	GJAF	
N=c1[nH]c(-c2cccc(-c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)c2)cs1	587021974	RSBRGHMKGAQSGZ-UHFFFAOYSA-N	378.354	4.924	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H](C(=O)C(F)(F)F)CCC3	587103551	JDCJKCMYBUVJQT-HNNXBMFYSA-N	381.353	4.998	0	1	GJAF	
Cc1cccc(N)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340014	UVWMIFSCSJRVBL-FYYLOGMGSA-N	377.415	4.696	0	1	GJAF	
CC(C)[C@@]1(c2ccc(F)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587341101	ZZLGCBQHVZKMCY-GMAHTHKFSA-N	395.405	4.976	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(-c3ccccc3)nc3sccn13)O2	587412817	CMIOUYMDLDVZOO-KRWDZBQOSA-N	375.453	4.660	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc(Br)ncc1F)CC2=O	587470207	FITYGXRTCOMOED-GOSISDBHSA-N	394.240	4.522	0	1	GJAF	
CCCCN=c1[nH]c(C)c([C@@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)s1	587493929	JHZYKKIHHIXMDZ-OAQYLSRUSA-N	388.533	4.624	0	1	GJAF	
CC(C)C[C@]1(c2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587589670	WSJZZUXRCHFVKN-NZQKXSOJSA-N	375.424	4.690	0	1	GJAF	
CC(C)c1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O	587609261	NYIPKKKDULEABI-XXBNENTESA-N	376.408	4.924	0	1	GJAF	
COc1cccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1F	587731235	YJADWHDSUFDSAY-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3c(F)cc(F)cc32)N1	587738447	OLBXARQNRYQTNB-YYSFKGJASA-N	382.223	4.590	0	1	GJAF	
Nc1nccn2c(-c3cccc(NC(=O)c4ccc(Cl)c(Cl)c4)c3)cnc12	653698599	GVLRXVDVPUASJB-UHFFFAOYSA-N	398.253	4.538	0	1	GJAF	
CCOc1cc(OCC)cc([C@@]2(C)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c1	962625624	JOWOVKOAHCYDKC-FYSMJZIKSA-N	399.531	4.641	0	1	GJAF	
CC[C@@]1(c2cc(Cl)ccc2OC)c2cc(OC)c(OC)cc2C[C@@H](C)N1C	962628868	QNWBOTIAIQIFJL-PEBXRYMYSA-N	389.923	4.896	0	1	GJAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCO[C@@H](c3ccc(OC)cc3)C2)N1	962943984	DWTLNHIHDLEHTK-BSDZUQITSA-N	376.500	4.848	0	1	GJAF	
CCCCCOc1ccc([C@@]2(C)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1	963026877	NQOKVYMJKQMVQQ-BXKMTCNYSA-N	378.516	4.572	0	1	GJAF	
O=C(Nc1cccnc1)c1cccc(-c2cnc(-c3c[nH]c4ccccc34)[nH]2)c1	1772632935	UFJMXZSKDQFGNB-UHFFFAOYSA-N	379.423	4.872	0	1	GJAF	
O=C(c1n[nH]c2cc(F)ccc12)N1CCC(c2ccccc2C(F)(F)F)CC1	1857557901	AYYPNYNIRYZYMN-UHFFFAOYSA-N	391.368	4.741	0	1	GJAF	
COc1ccc(NC(=O)C2CCN(c3nccc4ccccc34)CC2)cc1Cl	1857583212	CWNRKBOPDKQBCT-UHFFFAOYSA-N	395.890	4.752	0	1	GJAF	
Cc1ccc(Nc2nc(Cl)[nH]c(=Nc3cccc(C(F)(F)F)c3)n2)cc1	1857635932	KZTIIZPVRFVAMJ-UHFFFAOYSA-N	379.773	4.761	0	1	GJAF	
CC[C@](O)(c1ccc(NC(=O)OC(C)(C)C)cc1)c1cc(OC)cc(OC)c1	203463418	HUQJYPBGGYDEMF-QFIPXVFZSA-N	387.476	4.697	0	3	GJAF	
O[C@@](Cn1ccnc1)(c1ccc(Cl)cc1)c1ccc(-c2ccncc2)cc1	599407	ANUBNQDGNKWPKW-JOCHJYFZSA-N	375.859	4.535	0	1	GJAF	
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2507965	AWINBLVINXVKTE-BEQHKKIOSA-N	388.548	4.894	0	1	GJAF	biogenic
CC(C)CC(=O)c1c(O)c(C=O)c(O)c2c1O[C@@]1(C)[C@H](CC[C@H]3[C@@H]1C3(C)C)C2	29123125	BSWCSRYBQPWHPD-LALNIVBHSA-N	386.488	4.515	0	1	GJAF	
COc1ccc(Cc2c(Cl)c(OC)c(OC)c(OC)c2Cl)cc1OC	53230502	HWNYMJUCKFMILL-UHFFFAOYSA-N	387.259	4.627	0	1	GJAF	
Clc1ccc(Br)cc1-c1nnc2ccc(-c3ccccc3)nn12	82060452	FEYOGLNRIUYDBW-UHFFFAOYSA-N	385.652	4.874	0	1	GJAF	
Cc1ccsc1[C@H](O)c1nnc(Nc2cc(C(F)(F)F)ccc2F)s1	82078177	PDRMDLFEGISFSU-NSHDSACASA-N	389.399	4.891	0	1	GJAF	
C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(NC3CCCC3)nc2-c2ccccc2F)C1	82152117	QPZAFDGNHZSYNY-HZPDHXFCSA-N	396.510	4.755	0	1	GJAF	
COCCN[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1	95589894	GTVDKMPFFQQVEL-QGZVFWFLSA-N	399.498	4.732	0	1	GJAF	
CNC(=O)Oc1ccccc1OCCCCOc1ccc(C(F)(F)F)cc1	103214388	NYZIPPSAJPEMDZ-UHFFFAOYSA-N	383.366	4.662	0	1	GJAF	
Cc1cccc(-c2[nH]c(CSc3ccccc3)nc2-c2ccc3ncnn3c2)n1	113388794	BBJVIVDHNWVMFY-UHFFFAOYSA-N	398.495	4.782	0	1	GJAF	
COc1cc2sc(-c3c([C@H]4C[C@H]4c4ccccc4)n[nH]c3N)nc2cc1F	114399628	NOWPDVBJSWLRTD-RYUDHWBXSA-N	380.448	4.687	0	1	GJAF	
O=C1Nc2ccc(Cl)cc2[C@@H](O)C1(Cc1ccccc1)Cc1ccccc1	169346073	QHNLFZFHWANYJL-OAQYLSRUSA-N	377.871	4.797	0	1	GJAF	
CN1C(=O)CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C(=O)c5ccc[nH]5)CC[C@@H]4[C@@H]3CC[C@@H]12	169370033	OWMWQKPUPFZUNE-JGUAADJYSA-N	382.548	4.677	0	1	GJAF	
COC(=O)c1ccc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)cc1	224562828	SQPPGLGLBUVJEA-UHFFFAOYSA-N	393.418	4.711	0	1	GJAF	
CCOC(=O)c1c(O[C@@H]2[C@@H](C)CCC[C@H]2C)cc(Cc2ccccc2)nc1O	299844806	IMRFTOQIMMCKAL-JIPZTSHUSA-N	383.488	4.758	0	1	GJAF	
Cc1cc(NC(=O)CCCCCOc2ccc(Br)cc2)ccn1	299859211	FMBXOPHNWMYFFV-UHFFFAOYSA-N	377.282	4.730	0	1	GJAF	
O=C(O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1F	586985845	GRYXWUSFZBFMBN-UHFFFAOYSA-N	385.350	4.656	0	1	GJAF	
FC(F)(F)c1cnc2[nH]c(-c3cc4ccc(Br)cn4c3)nc2c1	587006508	OXBWMNDWJXQMJH-UHFFFAOYSA-N	381.155	4.659	0	1	GJAF	
CC(C)(C)OC(=O)Nc1nc(Cc2nc3cc(Cl)cc(F)c3[nH]2)cs1	587018880	BUZPSWCUQOPUKS-UHFFFAOYSA-N	382.848	4.750	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)C[C@@H](c1ccnn1C)CC4)-c1ccccc1C2=O	587097826	QFWZWMSKRDRAEY-HNNXBMFYSA-N	379.463	4.761	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c1	587241230	YARKCSFJMLWXSL-UHFFFAOYSA-N	395.246	4.984	0	1	GJAF	
COc1ccc(-c2ccc(O)c([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)cc1	587402637	FRMYLBZMNMDEHB-JOCHJYFZSA-N	375.424	4.665	0	1	GJAF	
COc1cc2c3c(c1)O[C@@H](c1cc(C(F)(F)F)nc4ccccc14)[C@@H](C2)C3=O	587424503	ZIVAMQCYQISCQU-XOBRGWDASA-N	385.341	4.751	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCc3c1ccc(OC)c3OC)CC2=O	587484109	WFOURQWEHOTWQE-QHCPKHFHSA-N	382.456	4.559	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1sc(-c3ccncc3)nc1C)CC2=O	587493900	IOGNDTPJPUIGER-GOSISDBHSA-N	380.469	4.878	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(-c2ncccn2)c1	587586209	JHBUNUFEOLKHNX-REWPJTCUSA-N	396.402	4.552	0	1	GJAF	
COCCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1cccc(F)c1	587622240	GIZBRNNGQXHWLK-UHFFFAOYSA-N	388.240	4.802	0	1	GJAF	
COc1c(F)cccc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587723833	YRCPPNLPEHTJTO-YPMLDQLKSA-N	382.248	4.534	0	1	GJAF	
COc1ccc2[nH]cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2c1	587801027	CFIYLJQKDLVNBA-APBUJDDRSA-N	389.268	4.702	0	1	GJAF	
COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1S	587842906	HEFHZPVHGXQSSQ-HUTHGQBESA-N	382.298	4.509	0	1	GJAF	
COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1SC	587849033	YULWUBNVIXTSAU-MLCYQJTMSA-N	396.325	4.942	0	1	GJAF	
COc1ccc([C@H]2NCCc3ccc(F)c(C)c32)cc1OCc1csc(C)n1	962298541	MRMJJZVJDLIOQD-JOCHJYFZSA-N	398.503	4.722	0	1	GJAF	
COc1ccc2c(c1OC)[C@@](C)(c1ccccc1Br)N(C)[C@H](C)C2	962570128	HTNZVUKDPBWNHZ-ZUOKHONESA-N	390.321	4.606	0	1	GJAF	
CCC[C@@]1(CCCCCCC(=O)O)NCCc2cnc3c(OC)cccc3c21	963048056	RHMWIKYWOKFTRB-QHCPKHFHSA-N	384.520	4.810	0	1	GJAF	
Cc1cc([C@@]2(c3ccc(F)c(F)c3)NCCc3c(C(=O)O)cccc32)ccc1F	963118159	AGTHCYDLUYASNZ-QHCPKHFHSA-N	397.396	4.548	0	1	GJAF	
COc1cc(/C=C2\C(=O)Nc3ccc(Nc4ccco4)cc32)cc(OC)c1OC	1857577629	BHPDHKMJRCEADL-SXGWCWSVSA-N	392.411	4.542	0	1	GJAF	
COc1cc(C(=O)c2c[nH]c3cc(-c4ccoc4)ccc23)cc(OC)c1OC	1857764021	FRAMEIWQBRVEDO-UHFFFAOYSA-N	377.396	4.685	0	1	GJAF	
CCOC(=O)N1C=C/C(=C2\c3ccc(Cl)cc3C[C@@H](O)c3cccnc32)CC1	1911571043	HPWKQBHTRDJRLM-HZQOKBKYSA-N	396.874	4.502	0	1	GJAF	
C[C@@H]1C=CCCO[C@]12C(=O)N(Cc1ccc(Br)cc1)c1ccccc12	36381882	INOILNRPOXSGAF-QVKFZJNVSA-N	398.300	4.804	0	3	GJAF	
CSc1ccc(CN2CC[C@@]2(C)C(=O)Nc2cnc3ccccc3c2)cc1	61929397	HZBQMEZTQRLARR-QFIPXVFZSA-N	377.513	4.560	0	3	GJAF	
CCCCCCC1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1	4275076	AJWFCCXVNFJJNW-ZRBLBEILSA-N	394.515	4.550	0	1	GJAF	
O=C(O)Cc1cc(Cl)c(Oc2ccc(O)c(Br)c2)c(Cl)c1	28522988	AVSKLCKLTAIMHU-UHFFFAOYSA-N	392.032	4.881	0	1	GJAF	
C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4cccc(C(C)(C)C)c4)cc3c21	28902020	MXMHFHLETXEEBL-CYBMUJFWSA-N	375.472	4.565	0	1	GJAF	
COC[C@@H]1O[C@@H](c2ccccc2)C=C[C@H]1OCc1cccc(Br)c1	66123205	ILNCUXYASIJVNS-AQNXPRMDSA-N	389.289	4.677	0	1	GJAF	
COC[C@H]1O[C@@H](c2ccccc2)C=C[C@@H]1OCc1cccc(Br)c1	66123207	ILNCUXYASIJVNS-HSALFYBXSA-N	389.289	4.677	0	1	GJAF	
COc1cccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc23)c1	72108038	VSHYUOKXZPCJBR-UHFFFAOYSA-N	395.260	4.645	0	1	GJAF	
CCCCCc1nc(-c2cnc(NCCCOC)nc2-c2ccco2)oc1C	82165354	DABHLQYQECZQDE-UHFFFAOYSA-N	384.480	4.881	0	1	GJAF	
CCc1c(Sc2ccccc2)n(OCC2CCCCC2)c(=S)[nH]c1=O	98082387	QKILYNZGKBXZFV-UHFFFAOYSA-N	376.547	4.628	0	1	GJAF	
CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)cc1	144425605	KQTYTUYLMXNKGJ-UHFFFAOYSA-N	387.487	4.836	0	1	GJAF	
O=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)N=C2SCCCN12	169329795	STEMEZOWSYEKBF-PDGQHHTCSA-N	384.888	4.595	0	1	GJAF	
CC(=O)Nc1ccccc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586989128	XYVPURIOBMBVQU-UHFFFAOYSA-N	380.403	4.777	0	1	GJAF	
CCc1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1	587000183	GVKYYVDMGJWXGB-XQRVVYSFSA-N	385.261	4.829	0	1	GJAF	
COc1cc2nc(C[C@H]3Sc4ccc(Cl)cc4NC3=O)[nH]c2cc1Cl	587044117	ZUFJDUQDUQCILL-OAHLLOKOSA-N	394.283	4.534	0	1	GJAF	
CCc1noc([C@@H]2CCc3nc4cccc5c4c(c3C2)-c2ccccc2C5=O)n1	587105837	IMMPNBCLWBPLDX-CYBMUJFWSA-N	381.435	4.664	0	1	GJAF	
O=C1CCc2cc3nc(CN(Cc4ccccc4)c4ccccc4)[nH]c3cc2N1	587195322	DNYDQQXHTFUCDB-UHFFFAOYSA-N	382.467	4.654	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC[C@@](CO)(c1ccccc1)C3	587207725	WJFYKIINQYGROB-HHHXNRCGSA-N	391.470	4.865	0	1	GJAF	
C[C@@]1(c2ccc(F)c(N)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328704	BYMMGLHMIQGAOG-IRLDBZIGSA-N	381.378	4.527	0	1	GJAF	
C[C@]1(c2cc(F)c(N)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587330193	FYPSKPUGCSONPE-SIKLNZKXSA-N	399.368	4.666	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Br)cc1OC(C)C)O2	587378946	XEFYWZGZEURIET-SFHVURJKSA-N	390.277	4.833	0	1	GJAF	
COc1cc(OCc2ccccc2)ccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587398294	DVCDCHKPCFPXMZ-HSZRJFAPSA-N	389.451	4.871	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1coc4c1cc(O)c1ccccc14)[C@@H](C2)C3=O	587447940	AIFXWEBYSKYGMU-XDHUDOTRSA-N	386.403	4.963	0	1	GJAF	
COC(=O)C[C@]1([C@H](C)c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587526581	UOPAOSNDSWXDBT-GYCJOSAFSA-N	378.468	4.636	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCc1c(Cl)cccc12	587554298	WYVMRPCLWUNHTJ-UGKGYDQZSA-N	378.811	4.849	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc(-c2ccccc2)nc1	587590401	ZXSQXQICGRYEOO-OFNKIYASSA-N	396.402	4.552	0	1	GJAF	
COc1cc(C)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587596461	VSGQJKARAIVWJN-QPPBQGQZSA-N	390.435	4.895	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2nc3cc(F)ccc3s2)N1	587729102	GDVJNZXLEGYIRR-ZKANADHPSA-N	395.272	4.961	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3cccc(F)c3n2)N1	587738811	QSUCEILRKKSGGF-OVWNDWIMSA-N	389.243	4.899	0	1	GJAF	
COc1ccc(-c2cccc(-c3nc4cc(OC)c(OC)cc4[nH]3)c2)cc1O	587785576	CDFYZACJLCOXTK-UHFFFAOYSA-N	376.412	4.628	0	1	GJAF	
COc1ccc(C)cc1C(=O)CCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587786450	GZHRCEJRDOITPS-UHFFFAOYSA-N	380.341	4.853	0	1	GJAF	
COc1cc2c(cc1[C@H]1N[C@@H](C)Cc3ccc(F)c(Br)c31)CCC2	587805381	DGWAUMGOCSBDDW-PRWKNARSSA-N	390.296	4.709	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(C(C)(C)C)s2)N1	587853780	NVQCRKCFPYHFDM-VFZGTOFNSA-N	383.330	4.966	0	1	GJAF	
C[C@@H]1CCc2nc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)sc2C1	587860052	ZLZUXVPLVXAYFT-YHTYYEMMSA-N	395.341	4.793	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cc(C(=O)O)ccc1C	587865520	AMRWMXPPFFVKTK-UHFFFAOYSA-N	390.361	4.963	0	1	GJAF	
O=C1Nc2c(Cl)ccc(Cl)c2[C@@]12NCCc1c(Cl)cc(Cl)cc12	963114167	XCCQEXVFWLTMBW-MRXNPFEDSA-N	388.081	4.642	0	1	GJAF	
COc1ccccc1C1([C@@H]2NCCc3c(Cl)cc(Cl)cc32)CCOCC1	963127178	ZKSKNALBHPASRC-HXUWFJFHSA-N	392.326	4.937	0	1	GJAF	
CCCN1[C@H](c2cc(Br)ccc2C(=O)O)c2ccccc2C[C@H]1C	963244911	XWFBPRUZESLGIE-YJYMSZOUSA-N	388.305	4.893	0	1	GJAF	
Oc1nc2cccc(Cl)c2n1C1CCN(Cc2ccccc2Cl)CC1	1857640027	DXTKWSMGPBDPQN-UHFFFAOYSA-N	376.287	4.886	0	1	GJAF	
CCCCSc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(CO)C3)cc1CC2	1857654530	IPVHNWIYGYLEAE-HRAATJIYSA-N	388.602	4.758	0	1	GJAF	
O=C(Nc1cc2cc(Br)ccc2o1)Nc1ccccc1C(=O)O	1911582346	ZMTAPDMUORGXJE-UHFFFAOYSA-N	375.178	4.538	0	1	GJAF	
Cc1noc(C)c1CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C	2663805	YIAGQNDSYSGBPC-ACJLOTCBSA-N	383.521	4.988	0	3	GJAF	
Cc1cnc(C)c(Nc2nc([C@@H](N)Cc3ccc(C(F)(F)F)cc3)cs2)n1	61903306	CZRATBRYUDZARS-AWEZNQCLSA-N	393.438	4.555	0	3	GJAF	
O=C(c1ccc2ccccc2c1)N1C[C@H]2C(c3c(F)cccc3Cl)=NO[C@H]2C1	205219958	IAUJDLXPEWAEBP-APWZRJJASA-N	394.833	4.507	0	3	GJAF	
CC(=O)[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1	13795615	GWFHOHKMCMFHTL-XMMPIXPASA-N	380.447	4.962	0	1	GJAF	
O=c1c2cc(F)ccc2nc(/C=C/c2ccccn2)n1-c1ccccc1Cl	29481927	ZFVWXCOZQAODAN-PKNBQFBNSA-N	377.806	4.744	0	1	GJAF	
CCO[C@@]1(C(C)C)C=C2[C@H](O)C[C@H]3[C@](C)(C(=O)OC)CCC[C@]3(C)[C@H]2CC1	36417435	XEKFBYAXMLUPDU-UDKKZWDASA-N	378.553	4.504	0	1	GJAF	
Cc1cc2c3cccc(C)c3nc(CCc3nc(-c4ccccc4)cn3C)n2n1	66058935	ZEXAAHUKGAXRFV-UHFFFAOYSA-N	381.483	4.685	0	1	GJAF	
CCc1cnc(-c2cnc(NC[C@H]3CCCO3)nc2-c2ccccc2F)s1	82175576	FTUDJLNPIQRHTM-CYBMUJFWSA-N	384.480	4.560	0	1	GJAF	
C[C@]12CC[C@H]3[C@@H](C[C@@H](F)[C@@]4(O)CC(=O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1	141041105	LXMXDKZVTUZBRS-BMAXIUFQSA-N	383.507	4.750	0	1	GJAF	
CCC(=O)c1ccc(OCCCCOc2cccc(C(=O)O)c2C)c(C)c1O	169351437	IJFQTXCPWGHGAF-UHFFFAOYSA-N	386.444	4.538	0	1	GJAF	
Cc1ccc(Cc2cc(=O)n3c(c2C2CC2)SC[C@H]3C(=O)O)c2ccccc12	221840831	XQPUCYFOBBJYCO-IBGZPJMESA-N	391.492	4.510	0	1	GJAF	
Cc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)c3ccccc3C)n2)c(C)c1	261131156	LDUPMAYRLMEYCD-QFIPXVFZSA-N	388.467	4.620	0	1	GJAF	
Cc1cc(-c2nc3cc([C@@H](N)N=O)ccc3[nH]2)ccc1-c1ccc(C(=O)O)cc1	586878386	GDQRRADULFBAAJ-FQEVSTJZSA-N	386.411	4.627	0	1	GJAF	
CC(=O)N[C@H](CSCc1ccccc1)c1nc2cccc(C(F)(F)F)c2[nH]1	586974501	UULCFIFZAPPPQP-MRXNPFEDSA-N	393.434	4.692	0	1	GJAF	
Cc1nc(C)c(Cc2nc3cc(OC(C)C)c(Br)cc3[nH]2)s1	587011709	JLVGDEAKCAONKR-UHFFFAOYSA-N	380.311	4.777	0	1	GJAF	
CC[C@@H](C)n1ncc(I)c1-c1nc2c(C)ccc(C)c2[nH]1	587181434	QROHGZOIZNYCEP-LLVKDONJSA-N	394.260	4.619	0	1	GJAF	
CC[C@]1(c2cc(C(F)(F)F)ccc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587421554	PXOXZHYTTYOIHC-AUUYWEPGSA-N	380.337	4.906	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ncc(Cl)cc1Cl	587543952	CQNFNTBKIIFVJC-HNAYVOBHSA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1nc(Cl)ccc1Cl	587552499	RZWBPEFWSUGJDG-BEFAXECRSA-N	388.206	4.797	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ncccn2)cc1	587585859	HTYWLDFGUQORET-OFNKIYASSA-N	396.402	4.552	0	1	GJAF	
CCc1cc2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cnc2[nH]1	587586733	DEMYVCKSYXFFDO-KNQAVFIVSA-N	386.407	4.534	0	1	GJAF	
Cc1ccc2ncccc2c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587588887	UZQWOKWAWOCQQZ-QPPBQGQZSA-N	383.403	4.952	0	1	GJAF	
CC(C)Oc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587591817	FDNSZIYTOQNRLX-NFBKMPQASA-N	376.408	4.882	0	1	GJAF	
CCOC(=O)Cc1c(-c2ccccc2Br)[nH]c2cccc(F)c12	587632979	UJTDYWZZJIOIBN-UHFFFAOYSA-N	376.225	4.842	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3cccnc3cc2F)N1	587730383	IPSIEFMRPXZFPA-APBUJDDRSA-N	389.243	4.899	0	1	GJAF	
CC[C@]1(Cc2nc3cc(-n4cccn4)c(F)cc3[nH]2)CC(=O)c2ccccc2C1	587962234	WBZIBWLUMDENSE-HSZRJFAPSA-N	388.446	4.656	0	1	GJAF	
CCn1c([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)nc2ccccc21	962695866	GEBKBYHSJGUUML-YCRPNKLZSA-N	381.520	4.648	0	1	GJAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1cc(C(F)(F)F)ccc1F	963630174	CESDTIUKVSHYOG-JEOXALJRSA-N	383.385	4.659	0	1	GJAF	
Cc1cccc(NC(=O)Nc2cccc(-c3[nH]c4ccccc4c3C(N)=O)c2)c1	1772643767	CYYKLZKFQBIBAZ-UHFFFAOYSA-N	384.439	4.886	0	1	GJAF	
COc1cccc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)C(C)C)c1	1857655853	OBJNBTSQQVOQHS-UHFFFAOYSA-N	389.499	4.556	0	1	GJAF	
Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCC(C)(C)N)c2c1	1857749301	NUKVNAZPOFEYSG-UHFFFAOYSA-N	392.522	4.784	0	1	GJAF	
COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(Br)n1	1857772351	JHACGERDUBBFRG-UHFFFAOYSA-N	386.608	4.717	0	1	GJAF	
COCC(=O)N1CC[C@H]2C[C@H]1c1c(-c3ccc(C(F)(F)F)cc3)cccc12	103047439	CQQGKBJEDRWNMZ-KSSFIOAISA-N	375.390	4.780	0	3	GJAF	
CN1C(=O)c2ccccc2[C@@H](C(=O)NCCC2=CCCCC2)[C@H]1c1cccs1	6725183	KBBJVKFUFOOAMI-NHCUHLMSSA-N	394.540	4.665	0	1	GJAF	
CCNc1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1	13474014	NXMALBNTNMNMPK-UHFFFAOYSA-N	398.413	4.969	0	1	GJAF	
CCOC/C=C/c1ccc(-c2nc(-c3ccc(N4CCOCC4)cc3)c[nH]2)cc1	26577302	YGRKUBCHTVSCPK-ONEGZZNKSA-N	389.499	4.630	0	1	GJAF	
CN1CCC(c2noc3ccc(NC(=O)c4ccc(F)cc4Cl)cc23)CC1	28455739	KVIHIAIJXYTYLJ-UHFFFAOYSA-N	387.842	4.682	0	1	GJAF	
Cc1cc(NC(=O)c2cccs2)ccc1O[C@@H]1CCN(Cc2ccccc2)C1	45302732	GNUDDAPBQAGPAU-HXUWFJFHSA-N	392.524	4.962	0	1	GJAF	
Cc1ccccc1NC(=O)CSc1ncnn1-c1ccc(Cl)cc1Cl	72119813	DATUSSNRPJWSFV-UHFFFAOYSA-N	393.299	4.613	0	1	GJAF	
O=C(Nc1ccccc1F)c1cc2ccc(O)cc2o/c1=N\c1ccccc1F	73407300	SQNRYFRSPCYXID-ROMGYVFFSA-N	392.361	4.901	0	1	GJAF	
CCCCNc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccccc2F)n1	82151491	USUXZTBUKXQTDV-UHFFFAOYSA-N	384.499	4.899	0	1	GJAF	
Cc1cccc(-c2nc(N(C)CC(C)C)ncc2C(=O)N2C[C@@H](C)C[C@@H](C)C2)c1	82160151	GNNAIHWNSTYLQL-KDURUIRLSA-N	394.563	4.662	0	1	GJAF	
CCCNCc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1	96174020	ROWACJPABVKXQN-UHFFFAOYSA-N	382.471	4.553	0	1	GJAF	
CCN(CC)C(=O)[C@H]1Sc2ccc(O)cc2-c2c1c1ccccc1n2CCF	96909185	FBAAYEDZAUPUGL-NRFANRHFSA-N	398.503	4.999	0	1	GJAF	
Cc1nc2c(s1)C=Cc1cc(Cl)ccc1[C@H]2c1cn(C)c(=O)[nH]c1=S	146496798	VSDCAYQXHJYAEL-HNNXBMFYSA-N	387.917	4.525	0	1	GJAF	
Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC[C@@H](O)c1ccccc1	169332719	MLRMWYVTBABRJB-LIONHTAISA-N	377.528	4.574	0	1	GJAF	
Cc1cc2nc(CSc3nncn3-c3ccc(C)c(Cl)c3)[nH]c2cc1F	586967854	GELWSSXNLASLOO-UHFFFAOYSA-N	387.871	4.845	0	1	GJAF	
Cc1cc(F)c2[nH]c(Cc3csc(NC(=O)Nc4ccccc4)n3)nc2c1	587019665	SVQQMSNQHBJJQY-UHFFFAOYSA-N	381.436	4.702	0	1	GJAF	
Clc1ccc(CN2CCC[C@H]2c2nc3cncc(Br)c3[nH]2)cc1	587074746	XDZVOGXKQQOOJG-HNNXBMFYSA-N	391.700	4.711	0	1	GJAF	
O=C(O)c1ccc(F)c(-c2ccc(-c3nc4c(Cl)ccnc4[nH]3)c(F)c2)c1	587138942	WXUIMCPGLDTWPM-UHFFFAOYSA-N	385.757	4.922	0	1	GJAF	
Brc1nccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c12	587193241	VTWFFSPZFQGOJD-UHFFFAOYSA-N	393.288	4.927	0	1	GJAF	
C[C@@H]1COc2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587356559	KDLSPGPOIXVBGR-FUEHQLCJSA-N	390.410	4.814	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C=COc1ccc(Cl)cc12	587551146	DTKIZFCAVUXUSJ-SIKLNZKXSA-N	392.794	4.809	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2cc(F)ccc2[nH]1	587567012	BIEWVCBKBWGTKN-UGKGYDQZSA-N	375.355	4.716	0	1	GJAF	
COc1ccc([C@]2(C(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587599224	DGZBSSMIYKZGBR-QPPBQGQZSA-N	390.435	4.914	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3c2ccc(F)c3F)N1	587737736	GYEWUVQMKNRWDD-DYBLOJMWSA-N	382.223	4.590	0	1	GJAF	
CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C	587800664	HJVZFZPXVLJEQK-CWTRNNRKSA-N	378.285	4.919	0	1	GJAF	
COc1cccc2[nH]cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c12	587804083	QYNIMMZWLWUNOK-GIGQVBGESA-N	389.268	4.702	0	1	GJAF	
CC(C)[C@]1([C@@H]2CCCCC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21	587817809	BDYSBTUXUARIQA-BBEGDGIKSA-N	382.317	4.733	0	1	GJAF	
CC(=O)Sc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587845588	NSEWZFFCHGQGNT-MGNBDDOMSA-N	394.309	4.850	0	1	GJAF	
COc1ccc(OC(C)(C)C)n1C[C@@H](c1cccc(Br)c1)N(C)C	587938987	GGAYHWAKBVSBAS-INIZCTEOSA-N	395.341	4.739	0	1	GJAF	
Cc1ccc(NC(=O)COc2nc3ccccc3nc2/C=C\c2ccncc2)cc1	653720516	OTPTUTRBJISKRJ-FLIBITNWSA-N	396.450	4.521	0	1	GJAF	
C[C@@H]1CCCN1[C@H]1CC[C@H](c2ccc(N3CCC4(CCOCC4)C3=O)cc2)CC1	1772605441	FJZASKACEZGFHD-KCZVDYSFSA-N	396.575	4.731	0	1	GJAF	
C[C@](O)(CCCCCCCCCCc1ccccc1)C[C@]1(C)OC(=O)C[C@H]1O	2356790937	GFBQUZIAOMGAPQ-NHTMILBNSA-N	390.564	4.948	0	1	GJAF	
C[C@]1(Oc2cccnc2Cl)CCN(Cc2ccc(OC(F)(F)F)cc2)C1	61904977	DLLCHBDVOVTJCL-KRWDZBQOSA-N	386.801	4.677	0	3	GJAF	
COc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1	13559979	FWZBUGMDRBQDHJ-UHFFFAOYSA-N	382.423	4.532	0	1	GJAF	
COc1c(CC=C(C)C)cc2c(c1OC)OC[C@H]1c3cc4c(cc3O[C@H]21)OCO4	14613157	XWPFSIAQJJWHLN-HRAATJIYSA-N	396.439	4.551	0	1	GJAF	biogenic
N[C@@H]1CCC[C@H](N(Cc2ccccc2)C(=O)CCCc2c[nH]c3ccccc23)C1	28826314	PWHUNEYTGAIZLZ-YADHBBJMSA-N	389.543	4.789	0	1	GJAF	
COc1ccc2c(C(=O)NCc3ccccc3)cc(Cc3ccccc3)nc2c1	29470581	BXEMBYKHUGOSBZ-UHFFFAOYSA-N	382.463	4.764	0	1	GJAF	
CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H]1C[C@H]3[C@@H](C[C@@]1(C)O2)C3(C)C	38252909	GLSVQOSELCXFRB-XGIRSQJWSA-N	386.488	4.515	0	1	GJAF	
CCn1c(CNc2ccccc2)nnc1SCc1nc2cc(Cl)ccc2o1	84689841	FDQHWYWHEXQBOH-UHFFFAOYSA-N	399.907	4.997	0	1	GJAF	
CC(C)CN1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1	166369620	KKEUUSAXYBGOCZ-UHFFFAOYSA-N	375.516	4.979	0	1	GJAF	
Cc1ccccc1N1CCN(C(=O)N(CC2CC2)c2ccc(Cl)cc2)CC1	169304853	PCXCQYBQFBEPSZ-UHFFFAOYSA-N	383.923	4.807	0	1	GJAF	
COc1ccc(F)cc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1	169340018	RMWIZNIJLZVOCX-UHFFFAOYSA-N	378.403	4.647	0	1	GJAF	
COc1cccc(N[C@@H](C(=O)c2c[nH]c3ccccc23)c2cc3ccccn3n2)c1	218308533	JIOIRQGEGSCDIX-HSZRJFAPSA-N	396.450	4.860	0	1	GJAF	
COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)cc1N	299828257	MHEGEHOQTHDPJD-UHFFFAOYSA-N	375.428	4.505	0	1	GJAF	
O=C(NCc1ccc(F)cc1)c1cn2cc(-c3cccc4ncccc34)ccc2n1	299839508	SIVGZMWSYXWJJL-UHFFFAOYSA-N	396.425	4.619	0	1	GJAF	
Cc1csc(SCc2ccc(-c3nc4c(C(=O)O)cccc4[nH]3)cc2)n1	587022027	SRUKKNBMKXQRRN-UHFFFAOYSA-N	381.482	4.985	0	1	GJAF	
COC(=O)c1ccc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1OC	587048593	IRRXBOZQUZSWBO-MNOVXSKESA-N	391.254	4.936	0	1	GJAF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccccc3[nH]2)c1	587049254	FNWNIDCXKGVZKW-KHPPLWFESA-N	382.851	4.607	0	1	GJAF	
CC[C@@H](C)n1cc(Cl)c(-c2nc3ncc(Br)c(Cl)c3[nH]2)n1	587081142	WHJKKXUYMUSOKR-ZCFIWIBFSA-N	389.084	4.862	0	1	GJAF	
CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c1	587240978	UAFURGLCZMZJGU-UHFFFAOYSA-N	395.246	4.984	0	1	GJAF	
C[C@@]1(c2ccc3c(c2)CCN3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587346268	IZODGVZCDFYCSP-VWNXMTODSA-N	389.426	4.774	0	1	GJAF	
COc1cccc(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587352450	OJZPDVXFECPVAM-ISKFKSNPSA-N	392.426	4.900	0	1	GJAF	
CC(=O)c1ccc([C@]2(C(=O)c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587406512	SBGUFXACBFZMAW-VWLOTQADSA-N	399.446	4.523	0	1	GJAF	
COc1cc2c3c(c1)O[C@](C)(c1c[nH]c4cc(Br)ccc14)[C@@H](C2)C3=O	587416786	FKJVASHAVFQJIM-XOBRGWDASA-N	398.256	4.602	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cc(F)cc(F)c1)[C@@H](C2)C3=O	587429911	XMYRSMMRLRPBFG-CVDCTZTESA-N	378.374	4.665	0	1	GJAF	
C[C@]1(c2ccc(OCCCC(=O)O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587522234	KJVKDSAFEMFOSR-XMMPIXPASA-N	394.467	4.690	0	1	GJAF	
CC[C@@]1(c2ccnc(Cl)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587551414	FDNXFKFCCYUAEI-NQIIRXRSSA-N	381.815	4.708	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(-c2ccccc2)on1	587587447	NWVZMMMURPBJJJ-OFNKIYASSA-N	385.375	4.750	0	1	GJAF	
O=C(COc1ccc(C2CCCCC2)cc1)n1ncc2ccc(Cl)cc2c1=O	587652609	WPEWIMIDLOKZQR-UHFFFAOYSA-N	396.874	4.817	0	1	GJAF	
CC(=O)[C@]1(c2ccc(Cl)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587698237	ITFNFJFHALFQJC-XTZNXHDOSA-N	396.687	4.608	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)nc3ccccn23)N1	587705128	LTOXFCLHRUZURT-BJOHPYRUSA-N	394.675	4.513	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H](N=O)[C@H]1CC[C@]2(C)C1(C)C	587741738	OTRWREJVJNVEKF-YYXJNVLMSA-N	395.316	4.909	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2nccc3ccccc23)N1	587774104	LKABDKQTFJNESM-FKIZINRSSA-N	385.280	4.934	0	1	GJAF	
COc1ccc2c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c[nH]c2c1	587801477	GWFISTAWODWEHD-GIGQVBGESA-N	389.268	4.702	0	1	GJAF	
CCOc1ccc(C)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587801683	MZQPGKLYQZZSLS-BUXKBTBVSA-N	378.285	4.919	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=S)N[C@@H]1CCC[C@@H](C)[C@H]1C	587872590	OXMASIVHMLSQEB-CKEIUWERSA-N	375.513	4.635	0	1	GJAF	
CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4ccc5nc(C)ccc5c4[nH]1)(C3)C2	587951092	RMTYKHVQNYHFHV-IWENEADUSA-N	375.472	4.573	0	1	GJAF	
COc1ccc2c(c1OC)[C@H](c1c(F)cccc1C(F)(F)F)N(C)[C@H](C)C2	962632074	OMHRRTKXQWEQSB-ADLMAVQZSA-N	383.385	4.828	0	1	GJAF	
C[C@@]1(c2cc(-c3c(Cl)cccc3Cl)no2)NCCc2nc3ccccn3c21	962979782	AKPISHAERVCVPA-FQEVSTJZSA-N	399.281	4.705	0	1	GJAF	
CCOC(=O)/C=C/c1ccc(OCCCCCCN(CC)CC)c(OC)c1	1772606810	PQAFELCHIANEDB-FYWRMAATSA-N	377.525	4.553	0	1	GJAF	
Cc1ccc([C@@H]2CCCN2CCCn2nnc(-c3ccccc3Cl)n2)cc1	1857556202	NPRAAYDIIJOCLE-FQEVSTJZSA-N	381.911	4.529	0	1	GJAF	
COc1ccccc1Nc1ncc(Cl)c(-c2ccc(C(N)=O)c(C(C)C)c2)n1	1857637499	WFYPEDIALDMLKG-UHFFFAOYSA-N	396.878	4.772	0	1	GJAF	
O=C(Nc1ccc(Cl)cc1)[C@H]1Cc2c(-c3ccc(Cl)cc3)ccnc2O1	61904569	FUSLNDZAPKZQSU-GOSISDBHSA-N	385.250	4.998	0	3	GJAF	
Nc1nccc(-c2c(-c3ccc(F)cc3)nn3c(NC4CCCC4)cccc23)n1	596607	DHQDJKDJLHMFJJ-UHFFFAOYSA-N	388.450	4.534	0	1	GJAF	
O=c1c2cc(F)ccc2nc(NCc2ccccc2F)n1-c1ccccc1Cl	13862784	NTAXWQDPRVHIRF-UHFFFAOYSA-N	397.812	4.929	0	1	GJAF	
O=C(Nc1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2c(C2CCCCC2)ccc1=O	25430476	RSQYSEIPJTZHEK-MJGOQNOKSA-N	391.515	4.547	0	1	GJAF	biogenic
c1ccc(C2=NC[C@H](c3cccc(OCc4ccc5ccccc5n4)c3)O2)nc1	26178478	HJHZMEOHWQGHQJ-HSZRJFAPSA-N	381.435	4.727	0	1	GJAF	
CN1CCC[C@@H](COc2c(-c3ccccc3)c(=O)[nH]c3cc(Cl)ccc23)C1	26579896	DEZVXDCJNPESKD-OAHLLOKOSA-N	382.891	4.569	0	1	GJAF	
CC(C)CCC[C@H](C)CCC[C@H](C)CCO[P@](=O)(O)OP(=O)(O)O	31977017	QLJFEPYMTKDKMH-GJZGRUSLSA-N	388.378	4.872	0	1	GJAF	
CCN(CC)CCCN(CC)CCCNc1ccnc2cc(Cl)ccc12	40616229	OLYHCMYYUAZTRY-UHFFFAOYSA-N	376.976	4.744	0	1	GJAF	
O=C(NCC1CCCCC1)c1cnc(N2CCCCC2)nc1-c1ccc(F)cc1	82139326	QZDNLRSCULDBRG-UHFFFAOYSA-N	396.510	4.583	0	1	GJAF	
Clc1ccccc1CSc1nnc(-c2cnccn2)n1-c1ccccc1	95571981	QFQHCYZAVCUPRM-UHFFFAOYSA-N	379.876	4.670	0	1	GJAF	
Cc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(C)[nH]c23)cc1	96269831	RQVGGDNYFKCMFU-UHFFFAOYSA-N	380.394	4.699	0	1	GJAF	
COC[C@H](C)NC(=O)c1cc(-c2ccc(C)cc2)cc(-c2scnc2C)c1	113752746	WWCOHRWAVNZJSZ-HNNXBMFYSA-N	380.513	4.859	0	1	GJAF	
CCCCc1cc(-n2cc(C)c3c2CC(C)(C)CC3=O)cc2c1C(=O)NCC2	169308162	MPDUIKXWFJHUBM-UHFFFAOYSA-N	378.516	4.569	0	1	GJAF	
C[C@@H](NC(=O)N1C(=O)C[C@H]1Sc1ccccc1)c1cccc2ccccc12	299860542	GTFVRRNQXKKYRS-QVKFZJNVSA-N	376.481	4.961	0	1	GJAF	
COc1cc2c3c(c1OCC=C(C)C)-c1cc4c(cc1C[C@H]3N(C)CC2)OCO4	473153904	CTSNMJKGZFVWKN-GOSISDBHSA-N	393.483	4.521	0	1	GJAF	
Clc1cnc(Cl)c2[nH]c(CCNc3ccc(Br)cc3)nc12	586996025	QNERGBOEXRGIGH-UHFFFAOYSA-N	386.080	4.682	0	1	GJAF	
Fc1cc2[nH]c(Cn3c(-c4cscn4)nc4ccccc43)nc2cc1Cl	587029082	HGDOFEAGJWRCLS-UHFFFAOYSA-N	383.839	4.877	0	1	GJAF	
COc1cc(/C=C/c2nc3cncc(OC)c3[nH]2)cc(Cl)c1OCC(C)C	587046354	GRTNHHUSVJZCGG-AATRIKPKSA-N	387.867	4.834	0	1	GJAF	
COC(=O)c1ccc2nc(/C=C\c3ccc(SC(F)(F)F)cc3)[nH]c2n1	587123249	CJFUNWMYPNAWDC-WTKPLQERSA-N	379.363	4.527	0	1	GJAF	
C[C@@H]1C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@@H]2CCCC[C@H]2N1	587351848	VLHKUMCRHNRHLU-MERNYVBRSA-N	395.474	4.570	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1nc3ccccc3cc1Br)O2	587377925	QKDQGFXEUSNUHF-QGZVFWFLSA-N	383.245	4.594	0	1	GJAF	
Cc1nc(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1	587379539	YRBKTGPIZZDICG-RXVVDRJESA-N	383.444	4.879	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CCC)([C@H](C)NC(=O)OC(C)(C)C)CC2=O	587471554	SZFLGHGVMKDOPT-RCDICMHDSA-N	391.508	4.762	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)Cc2[nH]c(C(=O)O)c(C)c21	587482446	IYKLLFZCYYBRGQ-HSZRJFAPSA-N	397.471	4.513	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC[C@H]3CCCO3)cc1)CC2=O	587484942	IQFYQDLGRZABQO-VGSWGCGISA-N	382.456	4.609	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1c(Cl)nc(SC)nc1Cl)CC2=O	587494402	XAVYHRTVRXPKRU-GFCCVEGCSA-N	399.299	4.870	0	1	GJAF	
O=C1C[C@H](c2c[nH]c3ncc(Br)cc23)Oc2c1ccc1c2CCCC1	587496491	HNYOYNZDJJPBIV-GOSISDBHSA-N	397.272	4.911	0	1	GJAF	
CC(C)Oc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587594414	KUZJTIUAQCGCHP-NZQKXSOJSA-N	376.408	4.882	0	1	GJAF	
CC(C)Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587599004	ZNLIZTWCAYTAGD-OFNKIYASSA-N	376.408	4.882	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)CC3(CCCC3)C2)N1	587818364	QYSFVLRCBUXYEQ-CWTRNNRKSA-N	380.301	4.631	0	1	GJAF	
Fc1ccc2c(c1)-c1cc(n(-c3ncc(Br)c4cccnc34)n1)O2	587872575	OGZTZKROJHHKKV-UHFFFAOYSA-N	383.180	4.490	0	1	GJAF	
COc1ccc(/C=C\Cc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c(OC)c1	587928579	DXYYLXQGAIMSPG-ARJAWSKDSA-N	380.341	4.994	0	1	GJAF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccc(F)c(Br)c2[nH]1	587929435	JSGWHCGUUGKLHI-ADLMAVQZSA-N	375.241	4.918	0	1	GJAF	
COc1cc(O)cc(-c2cccc(-c3nc4cc(Br)cnc4[nH]3)c2)c1	587933261	WUFXVMBEJXSXLN-UHFFFAOYSA-N	396.244	4.769	0	1	GJAF	
Cc1ccnc2c1CCN[C@@]2(c1ccc(Cl)c(Br)c1)C1CC1	963064703	CDLJVLDLRKTWCN-GOSISDBHSA-N	377.713	4.605	0	1	GJAF	
COc1cccc([C@@]2(c3ccc(Cl)c(F)c3)NCCc3c(C)ccnc32)c1	963072722	UNPXWCOGESXWSQ-QFIPXVFZSA-N	382.866	4.629	0	1	GJAF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@H]2c1cc2cc3c(cc2nc1Cl)OCO3	963096672	FYJICKDRVXPAIP-YCRPNKLZSA-N	396.849	4.866	0	1	GJAF	
Cc1cccc(-c2nc(CN3CCC[C@@H](C(=O)NC4CCCCC4)C3)c(C)o2)c1	4035146	PTHSETRJGDLJGD-HXUWFJFHSA-N	395.547	4.619	0	3	GJAF	
CCCCN1C(=O)C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)NC1=S	13679306	AMJBQOFRORCHMP-UHFFFAOYSA-N	393.339	4.754	0	1	GJAF	
COc1ccc(CCC(C)(C)NC[C@@H](O)c2cccc(C(F)(F)F)c2)cc1	45303147	JZHIIWQVBCRRLV-LJQANCHMSA-N	381.438	4.748	0	1	GJAF	
CC(C)(C)C(=O)N1c2ccccc2C[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1	64361407	DMCZRWIIWAPGMD-QGZVFWFLSA-N	391.298	4.936	0	1	GJAF	
O=C(O)C1CN(Cc2ccc(-c3cc4cc(-c5cccnc5)ccc4o3)cc2)C1	66065875	ZJMZEWHLHVCIQJ-UHFFFAOYSA-N	384.435	4.678	0	1	GJAF	
O=C(CCCc1ccc2cccnc2n1)NCc1ccc(-c2ccccc2)cc1	95573576	SFBYFQOWKAMMMK-UHFFFAOYSA-N	381.479	4.936	0	1	GJAF	
Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccccc1)C2	96285849	UBZAWPWRJAUSNK-UHFFFAOYSA-N	398.293	4.983	0	1	GJAF	
Cc1ccc(C(=O)Nc2cccc(-c3n[nH]c4ccc(-c5ncn[nH]5)cc34)c2)cc1	164804111	LWINMQRDOGSALF-UHFFFAOYSA-N	394.438	4.576	0	1	GJAF	
CC/C=C(/CC)c1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1	167918119	HYDZAARUIWGUGM-MFOYZWKCSA-N	377.484	4.550	0	1	GJAF	
CCCOc1cc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2cc1Br	586896031	GQFQKMDYLSDBCC-UHFFFAOYSA-N	387.277	4.900	0	1	GJAF	
COc1ccc(C=O)c2cc(-c3nc4cc(-c5ccc(N)c(N)c5)ccc4[nH]3)oc12	586904625	ZVBJUPLZJLFLEB-UHFFFAOYSA-N	398.422	4.629	0	1	GJAF	
Cc1ncc(-c2nc3cc(F)cc(Br)c3[nH]2)c(C)c1Br	586979400	YYUQSELLCMYPPY-UHFFFAOYSA-N	399.061	4.906	0	1	GJAF	
COc1cc(/C=C/c2nc3ccnc(OC)c3[nH]2)cc(Cl)c1OCC(C)C	587046826	MXMJZZFNZUQJFI-AATRIKPKSA-N	387.867	4.834	0	1	GJAF	
Clc1ccccc1-c1nc(-c2nc3ccnc(Br)c3[nH]2)co1	587063030	LJFFQQXVEDGKKO-UHFFFAOYSA-N	375.613	4.696	0	1	GJAF	
COc1cc2nc([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2cc1Cl	587080550	QITYFOOAVCJWJG-CYBMUJFWSA-N	375.259	4.602	0	1	GJAF	
O=c1c(-c2nc3cc(F)c(F)c(F)c3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12	587171259	KDEWBRQANGFJFN-UHFFFAOYSA-N	391.299	4.575	0	1	GJAF	
c1ccc(CN(Cc2nc3cc4c(cc3[nH]2)OCCCO4)c2ccccc2)cc1	587196727	WIEMTCHMATZVBZ-UHFFFAOYSA-N	385.467	4.931	0	1	GJAF	
O=c1c(-c2cc3c4c(cccc4n2)CC3)c[nH]c2ccc(Br)cc12	587207622	HPKFROZABHUJCE-UHFFFAOYSA-N	377.241	4.604	0	1	GJAF	
NC(=O)Nc1cccc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1	587241989	KWMDBZPKFIYDBN-UHFFFAOYSA-N	388.271	4.758	0	1	GJAF	
COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC(=O)OC(C)(C)C	587398285	DTZFCSHRGIMZOF-GOSISDBHSA-N	399.443	4.606	0	1	GJAF	
CCCCCN(C)c1ccc(F)cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587426545	DIXRYFRGYDPKLE-JPYJTQIMSA-N	383.463	4.949	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(CN(CC)CC)c1)CC2=O	587471059	YIEAHHDOYKNGOT-QHCPKHFHSA-N	397.515	4.902	0	1	GJAF	
CC(C)(C)C(=O)Nc1ncccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587511419	KKCOPEOMDZASBP-IBGZPJMESA-N	378.472	4.652	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(-c2ncccn2)c1	587586207	JHBUNUFEOLKHNX-NZQKXSOJSA-N	396.402	4.552	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCC[C@H]2c1ccccn1	587587921	OQLFTUGNFSEWOI-CODAWKSHSA-N	387.435	4.845	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC=CC=C2Br)N1	587678426	CCRTTXULPCGVDS-QFYYESIMSA-N	399.101	4.723	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnccc2C(F)(F)F)N1	587710981	IIYCOQYPNIXYBD-VXJOIVPMSA-N	389.190	4.626	0	1	GJAF	
CCOc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F	587724192	FSWUKHRQCLAPJU-JEOXALJRSA-N	396.275	4.924	0	1	GJAF	
CCCCn1nc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C	587763248	IKPDOHWFBNHZSG-ADLMAVQZSA-N	380.305	4.517	0	1	GJAF	
CCOc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587803903	YGNXRPBHXUKCLL-BUXKBTBVSA-N	378.285	4.785	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H](C)Oc1ccc(CC)cc1	587870195	BKYSUVJGELMXIO-OAHLLOKOSA-N	382.435	4.758	0	1	GJAF	
CC(=O)SCc1cc(O)n(-c2cc(OC(C)C)c(Cl)cc2Cl)c1O	587943156	NYOQNDGJVFPZDN-UHFFFAOYSA-N	390.288	4.762	0	1	GJAF	
CSc1ccc(CNC(=O)C(C)(C)n2cc(-c3ccccc3C)cn2)cc1	618008035	DUNWWWPVBFBLRQ-UHFFFAOYSA-N	379.529	4.632	0	1	GJAF	
COc1cccc(C[C@]2(C)c3cccc(F)c3CCN2[C@H]2CCSC2)c1F	962720315	TVLRHIAMDSUEPT-KSFYIVLOSA-N	389.511	4.795	0	1	GJAF	
Cc1cccc([C@@]2(c3cncc4ccccc34)NCCc3c2c(C(C)C)nn3C)c1	962922945	SOAGPUPGVKYNSO-SANMLTNESA-N	396.538	4.838	0	1	GJAF	
Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21	963097604	FYPAMBMPHXMFPS-REWPJTCUSA-N	379.454	4.877	0	1	GJAF	
Cc1nnc2c(NC(=O)c3ccc(F)cc3)cc(-c3ccc(Cl)cc3)cn12	1857587650	GNZUBLJSITYREK-UHFFFAOYSA-N	380.810	4.750	0	1	GJAF	
CC1=C[C@H](CNCc2ncc[nH]2)[C@@H](C(C)C)C[C@H]1Cc1nc2cccc(C)c2[nH]1	2356287595	MFJAWMVPCDRLDO-XUVXKRRUSA-N	391.563	4.781	0	1	GJAF	
Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1c(C)cc2ccccc21	4801044	LPCZGNMLRKLOFA-UHFFFAOYSA-N	393.874	4.997	0	3	GJAF	
CCSc1c(C)c2c(n(Cc3ccc(OC)cc3)c1=O)Cc1ccccc1C2	1863580	AXVJIKRFOIRHKR-UHFFFAOYSA-N	391.536	4.821	0	1	GJAF	
O=C(Cc1cn(Cc2ccccc2)c2ccc(Cl)cc12)Nc1ccncc1	13556594	NNXXHQZVXILIPO-UHFFFAOYSA-N	375.859	4.919	0	1	GJAF	
COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccc(Cl)cc3)o1)CC2	16053521	VCJAQMBVDWWQSC-UHFFFAOYSA-N	397.858	4.816	0	1	GJAF	
Fc1ccc(N2CCN(CCCCCOc3ccc4c(c3)CCC4)CC2)cc1	26503180	IJLHTEJSNXBCKB-UHFFFAOYSA-N	382.523	4.686	0	1	GJAF	
Cn1c(C(=O)c2ccc(Cl)cc2)cnc1SCCCCN1CCCCC1	35950967	PQXKBYFNLPBVPU-UHFFFAOYSA-N	391.968	4.663	0	1	GJAF	
OCCn1cc(C2CCN([C@@H]3Cc4cccc5cccc3c45)CC2)c2cccnc21	36222051	KQNPGUMEIULVJR-XMMPIXPASA-N	397.522	4.659	0	1	GJAF	
Cc1nc([C@H](C)Nc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cs1	36382587	DRCRVJYTJJVACY-LBPRGKRZSA-N	390.468	4.964	0	1	GJAF	
CCN(CCOc1ccccc1Sc1cccc(Cl)c1)[C@H](C)C(=O)O	40565833	QCHSVHGSUJPWRV-CQSZACIVSA-N	379.909	4.665	0	1	GJAF	
CN(C)CCCOc1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1	45190759	UQIPIQBZQBUWAE-UHFFFAOYSA-N	382.291	4.968	0	1	GJAF	
COc1cccc(CCNCCCCCCNCCc2ccc(Cl)cc2)c1	45191575	VPZOXEBTZAONTG-UHFFFAOYSA-N	388.983	4.873	0	1	GJAF	
CCN(CCN)c1nc(C)nc2c1c1ccccc1n2-c1c(C)cc(C)cc1C	71334438	SGLVOPQINJXTEY-UHFFFAOYSA-N	387.531	4.592	0	1	GJAF	
COc1cc(CNCc2coc(-c3ccc(C(C)(C)C)cc3)n2)cc(OC)c1	72102974	WUWKOCWKNLIYNO-UHFFFAOYSA-N	380.488	4.946	0	1	GJAF	
Cc1csc(NC(=O)c2ccc(COc3ccc(OC(F)(F)F)cc3)o2)n1	95755677	BAVLRRUGCAJCOK-UHFFFAOYSA-N	398.362	4.774	0	1	GJAF	
CCCCN1C[C@H]2CC[C@H](OCc3ccccc3)[C@H]1CN2Cc1ccccc1	261076674	BAWRLAUIQOALAY-SDHSZQHLSA-N	378.560	4.721	0	1	GJAF	
CC(C)Oc1cc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2cc1Br	586900797	DNYNVNQNEMKHKH-SUMWQHHRSA-N	387.277	4.682	0	1	GJAF	
N=c1[nH]cc2nc(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)nc-2[nH]1	587072984	BGUAWEFSQFGHQN-VBKFSLOCSA-N	375.863	4.544	0	1	GJAF	
Cc1nc(O)nc(S)c1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587103660	ZUKSIESBIRYZBA-UHFFFAOYSA-N	385.448	4.514	0	1	GJAF	
O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2cc(Cl)nc(Cl)c2[nH]1	587107505	AYCFNVKTYPVVEY-UHFFFAOYSA-N	376.121	4.649	0	1	GJAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cnc3ccccc3c2[nH]1	587111383	BHOASWLHLDOPMF-HXUWFJFHSA-N	398.388	4.530	0	1	GJAF	
Cc1ccnc2nc(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)[nH]c12	587120684	SLZCEXOGCLZXKS-UHFFFAOYSA-N	394.360	4.662	0	1	GJAF	
Cc1ccc2c(ccc3nc(-c4cc5n(n4)[C@H](C(F)(F)F)C[C@@H](C)N5)[nH]c32)n1	587124561	MRWAAHKEMQGUDP-BMIGLBTASA-N	386.381	4.591	0	1	GJAF	
Cc1c(-c2nc3ccc(OCCN(C)C)cc3[nH]2)cc(-c2ccc(F)cc2)n1C	587166517	VFCJGRJBPBOVIQ-UHFFFAOYSA-N	392.478	4.623	0	1	GJAF	
Cc1cccc2c1OCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587359012	QZLPRJQYYBERQT-QPPBQGQZSA-N	390.410	4.877	0	1	GJAF	
COc1ccc([C@@]2(c3ccc(F)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587386552	ZQUZZMMGLZDFGU-QHCPKHFHSA-N	377.415	4.634	0	1	GJAF	
Cc1ccc(C(=O)Nc2cccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)cc1	587392419	ZCUMLOYHTMOINK-QFIPXVFZSA-N	386.451	4.844	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(Br)c(OC)c1)CC2=O	587456288	MHKIERXNPGCETL-KRWDZBQOSA-N	391.261	4.822	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cnn(-c3ccccc3Cl)c1)CC2=O	587460871	HFMGHSQBFPAMGA-HXUWFJFHSA-N	382.847	4.890	0	1	GJAF	
C[C@@]1(c2c(F)cccc2-n2ccnc2)CC(=O)c2ccc3c(c2O1)CCCC3	587502593	FJENOEBIOJCJKZ-QHCPKHFHSA-N	376.431	4.771	0	1	GJAF	
COc1cc2c(cc1OC)[C@@]1(CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587526089	RMVLMGFXHUKQKL-XMMPIXPASA-N	378.468	4.780	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OC(F)F	587559237	ZWJORUIDHQPYTR-FXAWDEMLSA-N	384.334	4.697	0	1	GJAF	
CCOc1ccc(C)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587598829	VLKXSBKSQLZDBN-NZQKXSOJSA-N	376.408	4.802	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(Br)c2)N1	587681635	QNWHJPVRWIQIGE-XXFAHNHDSA-N	399.101	4.974	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3cc(F)ccc3n2)N1	587737483	ZZWLUICTTYWWGQ-GIGQVBGESA-N	389.243	4.899	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cc(F)cc(F)c32)N1	587737558	GBONBQIWNLQVNT-NIVTXAMTSA-N	382.223	4.590	0	1	GJAF	
CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2ccc(Br)c(O)c2[nH]1	587926583	JIANSTLKEFQPAI-NSHDSACASA-N	391.265	4.590	0	1	GJAF	
Cc1nc(-c2ccsc2)sc1COc1ccc2c(c1)OC[C@@H]2CC(=O)O	653737637	MYTUSWJUIZROPQ-ZDUSSCGKSA-N	387.482	4.710	0	1	GJAF	
Fc1ccc(NNC2=CCC[C@]3(C2)c2ccc(F)cc2C[C@@H]2CCCN23)cc1	963100905	LCDXUYZIWUBCFP-GMAHTHKFSA-N	381.470	4.865	0	1	GJAF	
COc1ccc(Cl)c2ccc([C@@H]3NCC(C)(C)c4ccc5c(c43)OCO5)nc12	963392424	ZVLIFLQGTMCERK-FQEVSTJZSA-N	396.874	4.596	0	1	GJAF	
COC(=O)CCC(=O)OC[C@]12CC[C@H](C)[C@](C)(CCC(C)=O)[C@H]1CCC=C2C	2356637344	PZMWBBAYOHYAOT-IHJXWSBQSA-N	392.536	4.631	0	1	GJAF	
Cn1c(NC(=O)c2ccccc2)nc(Cc2ccccc2)c1Cc1ccccc1	203463889	MNBIRRBUVLXYHG-UHFFFAOYSA-N	381.479	4.854	0	3	GJAF	
COc1ccccc1CN1CCCC2(CCN(C(=O)Oc3ccccc3)CC2)C1	3955832	VJYYZLFQROQGFM-UHFFFAOYSA-N	394.515	4.572	0	1	GJAF	
COc1ccc(CNc2ncncc2-c2ccccc2C(F)(F)F)c(OC)c1	4239368	BWURKXKNKUNIAG-UHFFFAOYSA-N	389.377	4.792	0	1	GJAF	
O=c1c(Cc2ccccc2)c(O)cc(-c2cccnc2)n1-c1ccc(Cl)cc1	5428341	LQGZLBNMIANLBU-UHFFFAOYSA-N	388.854	4.849	0	1	GJAF	
Cc1ccc(NC(=O)Cc2ccc(-n3c(C)nc4cccnc43)cc2)c(Cl)c1	6900805	NMNCLJCTZSAQQT-UHFFFAOYSA-N	390.874	4.872	0	1	GJAF	aggregator
CC(C)(C)c1ccc(/C=C2\CCCN(c3ccc4c(c3)OCCO4)C2=O)cc1	14974006	QYVUWSQNQVOUOT-OBGWFSINSA-N	377.484	4.966	0	1	GJAF	
COC(=O)c1ccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1	14979885	DOQPJISTYSHXTI-UHFFFAOYSA-N	392.455	4.899	0	1	GJAF	
C[C@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccccc4Cl)c3)C(=O)[C@@H]2C1	18203618	HQPNSBBYHKECIY-IAOVAPTHSA-N	396.874	4.518	0	1	GJAF	
CSc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(C)=O)CC1	26016067	PUBNGRNNBFIIHG-UHFFFAOYSA-N	398.959	5.000	0	1	GJAF	
Cc1cc(N)c2cc(C(=O)Nc3ccccc3COc3ccccc3)ccc2n1	27524626	FPAQHWWDBAVGEF-UHFFFAOYSA-N	383.451	4.957	0	1	GJAF	
C[C@@](c1ccc(F)cc1F)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1	28824240	NOUXCOKPRXVTDP-HXUWFJFHSA-N	390.455	4.534	0	1	GJAF	
COP(=O)(OC)O[C@H](c1ccc(C(F)(F)F)cc1)P(=O)(OC)OC	29224074	KYLDURCGSCKQIZ-NSHDSACASA-N	392.203	4.607	0	1	GJAF	
COc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1	38322611	QQDCYZLBFDMFCC-ZCYQVOJMSA-N	386.539	4.738	0	1	GJAF	
CCOc1cc(NC2CCN(c3nc4ccccc4s3)CC2)ccc1OC	49017758	RCVQHRFUQUDKCO-UHFFFAOYSA-N	383.517	4.785	0	1	GJAF	in-vitro
COc1cc2c(cc1OC)C(=O)N1C=C(/C=C/c3ccc(Cl)cc3)C[C@H]1C=N2	49807476	PBOBIESIUKLWOO-IDOMTICXSA-N	394.858	4.885	0	1	GJAF	
Cc1c(C(=O)O)cc(-c2ccc(OC(F)(F)F)cc2)n1Cc1cccnc1	72116915	UBJYIDUGNDNZSB-UHFFFAOYSA-N	376.334	4.504	0	1	GJAF	
COc1ccc(Oc2cc(N3CCc4ccccc4C3)ncn2)c2ccccc12	82067477	LSYWIMPQDYCBTC-UHFFFAOYSA-N	383.451	4.993	0	1	GJAF	
CN1CCN([C@H]2c3ccccc3C[C@H]2Cc2ccc(Cl)cc2Cl)CC1	82151863	PXCTTXCLRZRPBU-LAUBAEHRSA-N	375.343	4.697	0	1	GJAF	
C[C@@H]1CCCN1[C@@H]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1	96929228	HRBZUPUFDRNIMJ-IIBYNOLFSA-N	383.923	4.655	0	1	GJAF	
C[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)c2ccccc2)n1)c1ccc(F)cc1	142139516	WUGORUSKJRWWRQ-OYHNWAKOSA-N	392.434	4.661	0	1	GJAF	
O[C@@H](C[C@H]1CCCCN1)c1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12	169333989	MUNQDNFGCHSYMB-ABAIWWIYSA-N	392.343	4.838	0	1	GJAF	
COc1ccc2c(C)c(CCc3nc4ccc5ncccc5c4[nH]3)c(=O)oc2c1C	586917385	ANMHOJKZSHJDJM-UHFFFAOYSA-N	399.450	4.628	0	1	GJAF	
C[C@@H](Oc1ccccc1O)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586989320	DVBRWDQELDOTPZ-CYBMUJFWSA-N	383.403	4.997	0	1	GJAF	
CCOc1ccc(O)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586993656	YYSWEWZCEAMCPF-UHFFFAOYSA-N	383.403	4.923	0	1	GJAF	
Fc1cc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2cc1F	586999053	TVGZTXRVJKEKEY-OWOJBTEDSA-N	379.160	4.503	0	1	GJAF	
Cc1cc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2cc1C	587000725	KBHRJIQGOHOTFN-ARJAWSKDSA-N	385.261	4.884	0	1	GJAF	
O=C(O)c1cc(Br)cc2nc(CSCc3ccsc3)[nH]c12	587026991	OIUXOSWFWVKYRE-UHFFFAOYSA-N	383.292	4.519	0	1	GJAF	
Cc1cc(Cl)ccc1-n1cccc1-c1nc2cc3c(cc2[nH]1)CCC(=O)N3	587066504	OWPWWEHPRDGPOG-UHFFFAOYSA-N	376.847	4.867	0	1	GJAF	
COc1cc2nc([C@@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)[nH]c2cc1Cl	587233208	KFVPSIWJUFWNJQ-DGCLKSJQSA-N	379.888	4.776	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@](c2cncc(F)c2)(C2CC2)[C@@H]1c1ccc(F)cc1	587332109	IYCLLQNTKFBLBT-GGAORHGYSA-N	393.389	4.730	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](CC(C)(C)CC(=O)O)(c1ccc(C)cc1)[C@@H](C2)C3=O	587446962	JATIHWQNBYSGTC-UUOWRZLLSA-N	394.467	4.538	0	1	GJAF	
C[C@]1(c2ccc(O)cc2Br)CC(=O)c2ccc3c(c2O1)CCCC3	587505101	UNVYKEVUSWSCAQ-HXUWFJFHSA-N	387.273	4.914	0	1	GJAF	
CC(C)N(C)c1ccccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587570900	JRFWJJODHUGRQB-ZJSXRUAMSA-N	389.451	4.940	0	1	GJAF	
C[C@@]1(c2cc3c(s2)CCC3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587617496	JUKWQURBNPUIHJ-UGKGYDQZSA-N	378.449	4.819	0	1	GJAF	
CC(C)C[C@@]1(c2cccnc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587774361	MTBLZKLBILLEIF-DJJJIMSYSA-N	377.301	4.807	0	1	GJAF	
COc1cccc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1O	587787040	PNGIXYCKPKGPBY-UHFFFAOYSA-N	387.155	4.725	0	1	GJAF	
Cc1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc(C)c1O	587819821	BOINBTZUCJELJF-CWTRNNRKSA-N	378.285	4.708	0	1	GJAF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1Cc1c(F)cccc1Cl	587868016	HQHWDVJBESJGPB-UHFFFAOYSA-N	385.748	4.813	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cc([C@@H](N)N=O)ccc4[nH]3)cc2)cc1OC	587929078	PNTSVDPGLOMCHM-NRFANRHFSA-N	388.427	4.638	0	1	GJAF	
COc1ccccc1-c1ccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)cc1	587932996	SPYWOMXOZKGAHX-UHFFFAOYSA-N	398.510	4.657	0	1	GJAF	
CCOC(=O)C[C@@]1(c2ccc(F)c(C)c2)c2cc(OC)ccc2CCN1C(C)C	962090054	IGQZYHJPMUEMCL-XMMPIXPASA-N	399.506	4.606	0	1	GJAF	
COc1ccc2c(c1)[C@@H](C(=O)c1ccc(C(F)(F)F)cc1)N(C(C)C)CC2	962091022	KLIKSEHAPYVNKU-IBGZPJMESA-N	377.406	4.905	0	1	GJAF	
Cc1cncc(N2CCC[C@H]([C@H]3NCCc4cccc(-c5ccccc5)c43)C2)n1	962668035	NXOOGODEKGCZSX-SQJMNOBHSA-N	384.527	4.555	0	1	GJAF	
CC1(C)CCC(C)([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)CC1	962674023	VBYGOJYVPULVJU-CYFREDJKSA-N	380.532	4.981	0	1	GJAF	
C[C@]1(c2cc3ccccc3s2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962973240	JSHZYPNXURLFNA-BFUOFWGJSA-N	393.842	4.695	0	1	GJAF	
c1csc([C@]2(c3cccc4ccccc34)NCCc3nc4ccccn4c32)c1	962981937	IBWLTBJRUIINFI-DEOSSOPVSA-N	381.504	4.987	0	1	GJAF	
CCOC(=O)CCC[C@@]1(c2ccc(F)cc2)c2c(F)cccc2C[C@@H]2CCCN21	963100986	JDLYALSAPXBEEB-GBXCKJPGSA-N	399.481	4.962	0	1	GJAF	
CC(C)(C)OC(=O)Nc1ccc([C@H]2NCCc3c(Cl)cc(Cl)cc32)cn1	963114913	YBXOGIZUEYXNKI-QGZVFWFLSA-N	394.302	4.971	0	1	GJAF	
CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1cccc(OC)c1OCCCN(C)C	963230760	AHCYQBNONAWXEF-NTKDMRAZSA-N	396.575	4.772	0	1	GJAF	
COC(=O)Cc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1	1772569892	QVKQQRTYUBFCEH-UHFFFAOYSA-N	387.361	4.622	0	1	GJAF	
COc1cc2c(-c3cccnc3)nc3c(cnn3-c3ccccc3)c2cc1OC	1017307	SAGSCBBGKKVKPU-UHFFFAOYSA-N	382.423	4.653	0	1	GJAF	
Cc1ccccc1-c1nc(CN2CCC[C@@H](C(=O)NC3CCCCC3)C2)c(C)o1	5055837	UUNQUHIHWNKONL-LJQANCHMSA-N	395.547	4.619	0	1	GJAF	
Cc1ccccc1N(Cc1cccc(C(F)(F)F)c1)C[C@H](O)C(F)(F)F	13490869	PVHFDXXMOKWIHQ-INIZCTEOSA-N	377.328	4.944	0	1	GJAF	
COc1c(-c2ccc3cc(C)cc(OC)c3c2O)ccc2c1[C@H](C)N[C@@H](C)[C@@H]2O	15121596	ZOHFADSZDMVMQC-OKHZJLECSA-N	393.483	4.624	0	1	GJAF	biogenic
CC(C)c1cc(C(C)C)c(C(=O)C[C@H](SCC(=O)O)C(=O)O)c(C(C)C)c1	28471176	GZTLEROVNQNAPU-SFHVURJKSA-N	394.533	4.901	0	1	GJAF	
CCN(CC)C(=O)Oc1ccc(C(C)(C)c2ccc(N(C)C(C)=O)cc2)cc1	28950149	NVPZITKIAARDGW-UHFFFAOYSA-N	382.504	4.836	0	1	GJAF	
O=C(O)[C@@H]1CCCN([C@@H]2CC[C@]3(Cc4ccccc4Oc4ccccc43)C2)C1	64448816	IQNSUCJNGFOYPQ-IECBHUPTSA-N	377.484	4.622	0	1	GJAF	
COc1ccc(Sc2cn(Cc3ccccc3)c3nc(N)nc(C)c23)cc1	95588613	ZZKAGBDFIVRPAJ-UHFFFAOYSA-N	376.485	4.530	0	1	GJAF	
C[C@H]1CC[C@@H]2c3c([nH]c4ccccc34)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2C1	137024579	ZTXBFFRIMLSCDV-APUPDNIFSA-N	384.479	4.975	0	1	GJAF	
COC(=O)[C@H]1[C@@H]2CC[C@H]3CC[C@@H]1N(C/C2=C\c1ccc(-c2ccco2)cc1)C3	195093651	CYPOFYBINIXHML-XRMNUUASSA-N	377.484	4.623	0	1	GJAF	
COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1nc2ccccc2s1	215900365	OAZRKJVWHBACBD-OAHLLOKOSA-N	382.485	4.567	0	1	GJAF	
Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cccc(F)c4[nH]3)c2)cc1	586930910	KHJMSNNGQGVISW-UHFFFAOYSA-N	395.459	4.503	0	1	GJAF	
COC(=O)CCCC[C@H](C)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586990362	DGMGRTPORBDFQC-AWEZNQCLSA-N	389.451	4.989	0	1	GJAF	
CCOC(=O)C[C@@H]1CCc2nc3c(C)ccc4c3c(c2C1)-c1ccccc1C4=O	587096240	BHCAWCDTYDZKKG-OAHLLOKOSA-N	385.463	4.813	0	1	GJAF	
COc1nccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12	587110780	KGGOLDVZDGEDQU-UHFFFAOYSA-N	389.299	4.789	0	1	GJAF	
COC(=O)c1cc(Cl)c2[nH]c(-c3ccc(Br)cc3F)nc2c1	587142468	BGOMTWBZNZZLKZ-UHFFFAOYSA-N	383.604	4.572	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cccc(C(=O)O)c4[nH]3)c(F)c2)c(F)c1	587152491	ONYRIHNDEDTRLV-UHFFFAOYSA-N	380.350	4.882	0	1	GJAF	
CC(=O)C[C@@H]1CCCC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587353809	PAFISTWBUIXTOS-JFJYTDJESA-N	382.431	4.798	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn(Cc3ccc(F)cc3)c1Cl)O2	587385477	SSWXYNSZEXJVJO-GOSISDBHSA-N	399.853	4.629	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(=O)N(c3ccccc3)c3ccccc31)O2	587401621	UOXMXSJQBLOGAT-DEOSSOPVSA-N	384.435	4.506	0	1	GJAF	
COc1ccc2c(c1)OC(c1ccccc1)=C[C@@]21CC(=O)c2cc(C)cc(N)c2O1	587408038	KQPZTOHVPOSSAR-VWLOTQADSA-N	399.446	4.880	0	1	GJAF	
COc1cc2c3c(c1)O[C@H](c1ccc(-c4cnc(OC)c(C)c4)s1)[C@@H](C2)C3=O	587450381	KABOSYAMPLBZOB-BTYIYWSLSA-N	393.464	4.624	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](CC(=O)Nc1ccccc1)(C(C)C)CC2=O	587472275	ZVFYTOSHMVKHCI-QHCPKHFHSA-N	381.472	4.734	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1cn(CC)nc1C)CC2=O	587475292	LNWZGPXCATUJCZ-DEOSSOPVSA-N	390.483	4.779	0	1	GJAF	
Cc1cc(O)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl	587544789	NYSTVTBWGZDPGP-NQIIRXRSSA-N	382.799	4.763	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C(F)(F)F)cn1	587553648	GDYBTILTYAKKEE-QFBILLFUSA-N	387.313	4.509	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]nc1C1CCCCC1	587595313	NEEXZSQSCPWWLQ-AUSIDOKSSA-N	390.439	4.866	0	1	GJAF	
COc1cccc2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)oc12	587616664	LRJQJBALCGXIRD-XXBNENTESA-N	388.375	4.850	0	1	GJAF	
O=C(c1c(-c2cccs2)[nH]c2c1c(Br)cc1n[nH]cc12)C(F)F	587622204	DPHNGXWYSFIIPZ-UHFFFAOYSA-N	396.216	4.983	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H](N=O)[C@H]1CC[C@]2(C)C1(C)C	587738617	BSBBHZFUMDJHAF-YYXJNVLMSA-N	395.316	4.909	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(-c3cnccn3)c2)N1	587772209	DXZJIDSPRPBBTA-ODXCJYRJSA-N	398.279	4.669	0	1	GJAF	
COc1ccc(CC[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587810175	SQHUUOVHHGNGPD-PXAZEXFGSA-N	378.285	4.805	0	1	GJAF	
CCc1cccc2c1OCC[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587832391	BRCRZAOMLYCPJX-YUNKPMOVSA-N	390.296	4.711	0	1	GJAF	
CCC[C@@]1(c2ccc(O)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587833339	MWPVZBPKBNLOLB-BLVKFPJESA-N	378.285	4.872	0	1	GJAF	
COc1ccc2c(c1)[C@@](CC1OCCO1)(c1cc(C)ccc1C)N(C(C)C)CC2	962086901	DSFZCMSXSMIVQH-RUZDIDTESA-N	395.543	4.585	0	1	GJAF	
COc1cc2c(cc1OC)[C@@H](c1cccc(OC)c1OCC(C)C)N(C)[C@H](C)C2	962635494	RTYOGTDDTZQJHE-WAIKUNEKSA-N	399.531	4.713	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@@](CCCCCCC(=O)O)(C1CCCCC1)NCC2	962924036	VGJFXXDAQSSWJA-HSZRJFAPSA-N	389.584	4.890	0	1	GJAF	
CCN(CC)c1ccc(NC(=O)c2cnc(SC)n2-c2ccc(F)cc2)cc1	1352276120	HOQMEBWAGRXVQT-UHFFFAOYSA-N	398.507	4.832	0	1	GJAF	
CNC(=O)c1ccc(C)c(NC(=O)c2ccc(-c3ccccc3Cl)s2)c1	1857550583	ZRUOULNVAKXPOF-UHFFFAOYSA-N	384.888	4.989	0	1	GJAF	
Cc1c(C)c2ccc(OCCCCN3CCc4ccccc4C3)cc2oc1=O	1857572657	FIZCTLFFIOOEEU-UHFFFAOYSA-N	377.484	4.627	0	1	GJAF	
COC(=O)N1C(C=Cc2ccc3c(c2)OCO3)=Cc2ccccc2[C@@H]1CC(C)=O	1857623257	ROEHQZPCHKHHIC-FQEVSTJZSA-N	391.423	4.572	0	1	GJAF	
CCO[C@]1(C)C[C@@]23C[C@H]1C=C[C@@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@@H]3OC(C)=O	2356427635	ICLBGSATRUDVEM-VATBRQMMSA-N	390.564	4.504	0	1	GJAF	
O=C(NCCc1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)C(F)(F)F	1645266	CYAMJBSWFUADHP-UHFFFAOYSA-N	382.332	4.691	0	1	GJAF	
O=C1Nc2ccc(Cl)cc2[C@](OCC=C(Cl)Cl)(C(F)(F)F)O1	6567416	ZJWZAYHLKXPOMQ-LLVKDONJSA-N	376.545	4.953	0	1	GJAF	
Cc1ccc2c(c1)CN(C(=O)C[C@@H](c1ccccc1)c1ccco1)C[C@H](C)O2	12126018	HZIMUBZBVVBYBH-RXVVDRJESA-N	375.468	4.920	0	1	GJAF	
CC(C)Oc1ccccc1-c1ccc(C(C)C)n1CC[C@@H]1C[C@@H](O)CC(=O)O1	26834472	STNUXLZOZDUOQU-QZTJIDSGSA-N	385.504	4.522	0	1	GJAF	
CCOC(=O)C(=O)Nc1cc(Cl)c(Oc2ccc3[nH]ccc3c2)c(Cl)c1	28347761	PPAKXZJQONERAX-UHFFFAOYSA-N	393.226	4.769	0	1	GJAF	
NCCCCCN(Cc1ccccc1)C(=O)CCCc1c[nH]c2ccccc12	28825932	KRZFZZQJEBYSLN-UHFFFAOYSA-N	377.532	4.648	0	1	GJAF	
COc1cc2c(cc1OC)CN(CCC[C@H]1CCCc3c(OC)cccc31)CC2	29059717	HHPVCRYYLOFYGE-GOSISDBHSA-N	395.543	4.971	0	1	GJAF	
COc1ccccc1N1CCN([C@H](Cc2cccc(O)c2)c2ccccc2)CC1	29469303	ILCZMFSACNEMGK-XMMPIXPASA-N	388.511	4.507	0	1	GJAF	
COC(=O)c1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2)cc1	40428685	LJVJIXAIRWTDGL-UHFFFAOYSA-N	397.478	4.997	0	1	GJAF	
COC(=O)c1ccc(N2C(=O)c3ccccc3N[C@@H]2[C@@H](C)c2ccccc2)cc1	40897750	XXBZVNPPIUPMNT-AOMKIAJQSA-N	386.451	4.675	0	1	GJAF	
C[C@H](Cc1ccc(OCc2ccccc2)cc1)Nc1nc2ccccc2c(=O)[nH]1	45192069	PQCHHTHUJUFNNZ-QGZVFWFLSA-N	385.467	4.545	0	1	GJAF	
COc1cc2c(cc1OC)-c1[nH]nc(NCc3c(Cl)cccc3Cl)c1C2	45302642	XJVMQJCEZHAOTI-UHFFFAOYSA-N	390.270	4.917	0	1	GJAF	
Fc1ccc2c(c1)N=C(N1CCN(Cc3ccccc3)CC1)c1sccc1N2	53275930	ONFDWEOKJFIGMN-UHFFFAOYSA-N	392.503	4.840	0	1	GJAF	
CC(C)COc1c(Cl)cc2c(c1Cl)O[C@@H](C(F)(F)F)C(C(=O)O)=C2	58631987	FQKMILFVTQADHR-CYBMUJFWSA-N	385.165	4.820	0	1	GJAF	in-vitro
CSc1ccc(CN2C(=O)c3ccccc3[C@@]2(O)c2ccc(Cl)cc2)cc1	66128545	WGSKGBMJRSMLNM-QFIPXVFZSA-N	395.911	4.911	0	1	GJAF	
Cn1cc([C@@H](C(=O)c2ccccc2)[C@H]2C(=O)Nc3ccccc32)c2ccccc21	73138678	MEJJUXBGNDCWPO-PKTZIBPZSA-N	380.447	4.881	0	1	GJAF	
Cc1ccc2[nH]c(COc3cccc(OCC4CCOCC4)c3)c(C)c(=O)c2c1	73169485	HQSQYWFCWHOSNQ-UHFFFAOYSA-N	393.483	4.529	0	1	GJAF	
Fc1ccc(-c2nc(-c3cn(Cc4ccccc4)nn3)oc2-c2ccncc2)cc1	103258442	LTZGMONZXAESNP-UHFFFAOYSA-N	397.413	4.850	0	1	GJAF	
Clc1ccc2c(NCCCNc3nccc(N4CCCCC4)n3)ccnc2c1	103260192	AEHPWMMKXBQIPR-UHFFFAOYSA-N	396.926	4.583	0	1	GJAF	
C[C@H]1CCC[C@H](NC(=O)c2ccc(CSc3nc4cc[nH]cc-4n3)cc2)[C@@H]1C	103898213	KHTQVDDSUSYZLO-DAYGRLMNSA-N	394.544	4.756	0	1	GJAF	
COc1cccc(OC)c1[C@@H]1CCCC(=O)N1Cc1ccc(OC(C)C)cc1	166718277	BNRURYYDNBPFTE-IBGZPJMESA-N	383.488	4.745	0	1	GJAF	
C[C@@H]1CC=C2[C@@H](CC[C@H](O)C2(C)C)[C@]1(C)COc1ccc2ccc(=O)oc2c1	238735997	LTXNTWWWHIQHCN-FUKWJPFRSA-N	382.500	4.941	0	1	GJAF	
O[C@H]1C[C@@H](c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c2ccccc21	586904271	SKHNZYFEVQYZHS-RISCZKNCSA-N	397.194	4.913	0	1	GJAF	
Cc1ccc2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)[nH]c2c1	586955830	WYOQLVHBBZYBHA-UHFFFAOYSA-N	397.544	4.563	0	1	GJAF	
COc1cccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12	586985541	NZZFVBCUOJQBFW-GOSISDBHSA-N	386.293	4.519	0	1	GJAF	
CC(=O)Nc1cccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586988815	RNSCAZSLYUYPMK-UHFFFAOYSA-N	380.403	4.777	0	1	GJAF	
CCO[C@@H](C)c1nc(C)c(-c2nc3cc(C(=O)OC)cc(Cl)c3[nH]2)s1	587015086	WXHLWIOGDAJUKO-VIFPVBQESA-N	379.869	4.532	0	1	GJAF	
CCOC(=O)Cc1ccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2c1	587052885	RIIWUPXNRIQDKD-UHFFFAOYSA-N	379.847	4.780	0	1	GJAF	
COc1ncc(F)cc1-c1nc2c(Br)cc(C(F)(F)F)cc2[nH]1	587176070	LPMCGSIQXKRGGN-UHFFFAOYSA-N	390.134	4.554	0	1	GJAF	
Cc1cc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c2cc1C	587240197	REVIXLULKPYZQX-OMXJDXKCSA-N	399.535	4.735	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(N3CCCC3)cc1C(F)(F)F)O2	587380321	DFHLSVPXBQKOMP-LJQANCHMSA-N	390.405	4.903	0	1	GJAF	
CN(C)CCCOc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587508247	UVBUVVKGYCAJKA-QHCPKHFHSA-N	379.500	4.602	0	1	GJAF	
CCOC(OCC)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587526603	YOXHFGBIQVXNGH-DEOSSOPVSA-N	380.484	4.825	0	1	GJAF	
CC(C)[C@]1(c2ccc3nc(O)oc3c2)CC(=O)c2ccc3c(c2O1)CCCC3	587527991	VUJRNLYLUQZCLG-QHCPKHFHSA-N	377.440	4.929	0	1	GJAF	
CCCCOC(=O)C1=C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CC(C)(C)O1	587530483	CMAWLXZDEZBJDT-DEOSSOPVSA-N	398.499	4.696	0	1	GJAF	
C[C@]1(CCc2ccc3c(c2)OCCO3)CC(=O)c2ccc3c(c2O1)CCCC3	587536946	ZEZJWIGQVKFCIT-DEOSSOPVSA-N	378.468	4.693	0	1	GJAF	
O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1cnc2ccccc2c1	587655811	BNTOYFSAUVXJHR-UHFFFAOYSA-N	385.373	4.879	0	1	GJAF	
COc1cccc2cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)[nH]c12	587807488	XIIWINARWGNHIZ-DGIBIBHMSA-N	389.268	4.702	0	1	GJAF	
COc1cc(C)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587811125	VJDHORAZVNVYME-HXPMCKFVSA-N	378.285	4.837	0	1	GJAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Nc1c(F)cccc1F	587860708	DSUASAJAMGYDRP-UHFFFAOYSA-N	397.303	4.936	0	1	GJAF	
CCOC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O	653700839	VJCZSDIILKHYMS-UHFFFAOYSA-N	380.421	4.635	0	1	GJAF	
CN(C)c1ccc(-c2nnc(/C=C/c3ccc(Br)s3)o2)cc1	653793164	HMSARTVYORCPJM-CSKARUKUSA-N	376.279	4.797	0	1	GJAF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H]([C@@H]2CCC[C@H](C(F)(F)F)C2)N1	962969314	QFFLCSDQPILBMN-IXYRWACISA-N	397.771	4.627	0	1	GJAF	
Cn1cc([C@H]2c3ccc(F)cc3C[C@H]3CCCN32)c(-c2ccccc2Cl)n1	963093110	BHRLZHBVUFLCCB-OPAMFIHVSA-N	381.882	4.990	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@]2(c1ccccc1)[C@](C)(O)c1ccccc1	963256811	FUAAJDISNSTMCV-RPWUZVMVSA-N	393.914	4.646	0	1	GJAF	
O=c1c2sc(SCc3ccccc3)nc2ncn1-c1ccc(Cl)cc1	1857560638	CHXQGNJFABEOGJ-UHFFFAOYSA-N	385.901	4.788	0	1	GJAF	
CC(=O)c1cccc(NC(=O)c2cccc3c(-c4cccc(C(N)=O)c4)coc23)c1	61908101	WCXBSCGJYJHLSE-UHFFFAOYSA-N	398.418	4.654	0	3	GJAF	
O=C(O)c1ccc(C=C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1	13475208	RRQYZGNDYVEAIN-UHFFFAOYSA-N	379.500	4.607	0	1	GJAF	
O=c1[nH]c(SCCCCCCc2ccccc2)ncc1Cc1cccnc1	27314010	NCPOFCIMSZNUGR-UHFFFAOYSA-N	379.529	4.651	0	1	GJAF	
N[C@H](C/C=C(\c1cccc(-c2ccccc2)c1)c1ccc(F)cc1F)C(=O)O	28769200	QNDJXJVELANHNI-ZVYKEMNCSA-N	379.406	4.866	0	1	GJAF	
CCN1CCC[C@H](Nc2nc(Nc3ccc(Cl)cc3)nc3ccccc23)C1	29205450	KVGFXSOSQBVJDJ-KRWDZBQOSA-N	381.911	4.923	0	1	GJAF	
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2Oc2ccccc2)cc1	29415289	JWJWXXRHVBPMKR-UHFFFAOYSA-N	393.386	4.963	0	1	GJAF	
COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2)cc1	34951381	UDMGVMZJVDQOGN-DEOSSOPVSA-N	382.463	4.964	0	1	GJAF	
CN(C)CCc1cccc2[nH]c(-c3nc(COc4ccc(Cl)cc4)no3)cc12	36311416	COOPGBFJGAPBGH-UHFFFAOYSA-N	396.878	4.554	0	1	GJAF	
Cc1ccccc1[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)NC(C)(C)C)CC1	42922873	XMHRIFZRYCUJAT-NRFANRHFSA-N	399.966	4.864	0	1	GJAF	
C[C@]1(c2cccc(F)c2)NC(NCc2cccc(F)c2)=N[C@@H]1c1cccc(F)c1	43061203	BLUVEYDCCDEOLJ-FYYLOGMGSA-N	395.428	4.809	0	1	GJAF	
C[C@H](COC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1	49112622	OCOMRHUAILYKAX-CJFMBICVSA-N	391.555	4.932	0	1	GJAF	
CN1CCC(C(=O)OCc2ccccc2)(c2ccc(Cl)c(Cl)c2)CC1	64573280	RDKSWLZDHPEDCX-UHFFFAOYSA-N	378.299	4.700	0	1	GJAF	
O=C1O[C@@](CCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2)n1	96178403	QZFTYROSXIMEHP-QHCPKHFHSA-N	392.430	4.512	0	1	GJAF	
Cc1ccc(S(=O)(=O)c2cnc3cc(F)ccc3c2N2CCC(C)CC2)cc1	201541354	ZVXUOMLZLHKINN-UHFFFAOYSA-N	398.503	4.751	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC(=O)[C@@]21C	255204587	CVNYHSDFZXHMMJ-YVFSBJDZSA-N	390.564	4.686	0	1	GJAF	
Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1N1CC[C@H](N2CCC[C@H]2C)C1	299845574	JMOHPUIWSVPCPK-UTKZUKDTSA-N	397.950	4.964	0	1	GJAF	
O=Cc1ccc(OCc2occc2-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1	586901170	QNAFYIIJJPFPKI-UHFFFAOYSA-N	390.292	4.771	0	1	GJAF	
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(F)cc(F)c3[nH]2)cc1	586948258	FWHLPJMLLSYBTK-UHFFFAOYSA-N	399.422	4.617	0	1	GJAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H](OCc1ccccc1)C3	586991503	KQPWVDQCPJRDDX-HXUWFJFHSA-N	379.415	4.966	0	1	GJAF	
Cc1ccc2c3c(cc(CC(=O)N(C)c4ccccc4)nc13)-c1ccccc1C2=O	586995501	HQQTVCCXGJQQFH-UHFFFAOYSA-N	392.458	4.960	0	1	GJAF	
N[C@@H](N=O)c1ccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1	587149249	JCTORRWQQXQRBC-UXHICEINSA-N	375.407	4.627	0	1	GJAF	
COc1cc(F)ccc1-c1cccc(Cc2nc3cc(C(=O)O)c(F)cc3[nH]2)c1	587158779	IQHCPXFLTPRXPK-UHFFFAOYSA-N	394.377	4.806	0	1	GJAF	
COc1ccccc1Nc1ccccc1-c1nc2ccc(C(=O)N(C)C)cc2[nH]1	587240389	JDTDIRRKCALRIU-UHFFFAOYSA-N	386.455	4.684	0	1	GJAF	
CCC[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340678	UGFUWSHCYLRPBT-JTHBVZDNSA-N	377.415	4.981	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)n(Cc3ccccc3F)c1C)O2	587385455	OCLRUOCIVZHNQG-JOCHJYFZSA-N	378.447	4.889	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc(N3CCCCC3)ccc1N)CC2=O	587477987	YXMGHOWXZAUHQO-DEOSSOPVSA-N	394.515	4.798	0	1	GJAF	
O=C1C[C@H](c2c(Br)ccnc2F)Oc2c1ccc1c2CCCC1	587510959	ZMGMYZYIFVTTQF-OAHLLOKOSA-N	376.225	4.569	0	1	GJAF	
COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1	587599951	JHSMYNYIONASNQ-NFBKMPQASA-N	376.408	4.586	0	1	GJAF	
COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl	587697867	UQIYDVARTCAOPG-HUTHGQBESA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(Cl)c(Cl)c2)N1	587704185	IKGATAIKVZUKLL-UOWDBTKRSA-N	390.083	4.914	0	1	GJAF	
Cc1cc(F)cc2c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)n[nH]c12	587737353	ZJHIMFOHHRKJNE-YYSFKGJASA-N	392.247	4.536	0	1	GJAF	
COc1ccc(C=O)c(-c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1OC	587786694	OZPQCSGXFYVPCJ-UHFFFAOYSA-N	384.741	4.732	0	1	GJAF	
COc1cccc2c1CCC[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587810523	SUAHJVYEMXAONY-YUNKPMOVSA-N	390.296	4.711	0	1	GJAF	
CC[C@]1([C@@H]2CCOC(C)(C)C2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587830396	DZOPDZFQQYGHGU-BBEJJTJUSA-N	384.333	4.933	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2csc(C(C)(C)C)n2)N1	587850958	GWURUGHQWMVLPH-BJOHPYRUSA-N	383.330	4.966	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C1CCN(Cc2ccccc2)CC1	587873172	WLDAINFRKXUPNU-UHFFFAOYSA-N	379.479	4.925	0	1	GJAF	
COc1ccc2c(c1)C[C@@H](c1nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]1)CC2	587937094	HSQWIZGSGZTBPN-NSHDSACASA-N	397.347	4.893	0	1	GJAF	
CC(C)c1nn(C)c2c1[C@H](c1ccc(COc3ccccc3Cl)o1)NCC2	962918121	NACOZIQMDTYGCL-NRFANRHFSA-N	385.895	4.604	0	1	GJAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1cccc(OC)c1OCCCN(C)C	963230762	AHCYQBNONAWXEF-YADARESESA-N	396.575	4.772	0	1	GJAF	
CC(C)(C)c1cc(NC(=O)Nc2ccc(F)cc2)n(C[C@H](O)c2ccccc2)n1	1772638028	BJKHCWYOZIDBLE-SFHVURJKSA-N	396.466	4.697	0	1	GJAF	
CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(F)c4F)c3c2)n1	1857637882	IMFKOPJGEHGUDY-UHFFFAOYSA-N	393.441	4.544	0	1	GJAF	
Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1	36380606	XRSOWGONYCGLBZ-UHFFFAOYSA-N	383.451	4.989	0	3	GJAF	
O=C(N[C@H]1C[C@H]1c1ccccc1)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1	203475165	DQWFQLQAYPQFTC-HKUYNNGSSA-N	394.906	4.661	0	3	GJAF	
COc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)N[C@@H](C)C(C)C	773797	OAWVTRVOZBUTNQ-AWEZNQCLSA-N	382.435	4.931	0	1	GJAF	
O=C(Nc1ccc2ncccc2c1)C(=O)c1cn(Cc2ccco2)c2ccccc12	29417040	AUNKIQNXVUHOBO-UHFFFAOYSA-N	395.418	4.652	0	1	GJAF	
O=C1Oc2ccc3ccccc3c2C[C@H]1C(=O)c1cccc(Br)c1	40422369	PTVHFSFDSHCTAW-KRWDZBQOSA-N	381.225	4.563	0	1	GJAF	
S=C(NCCNc1ccnc2cc(Cl)ccc12)Nc1ccccc1Cl	40836633	RQSSBSNGEYFOOB-UHFFFAOYSA-N	391.327	4.940	0	1	GJAF	
CC(C)Cc1ccc([C@H](C)c2nnc3sc(-c4ccc(N)cc4)nn23)cc1	40952008	SAAVFUUIWIMXOG-AWEZNQCLSA-N	377.517	4.785	0	1	GJAF	
CN1CCN(c2ccc3c(-c4ccncc4)c(-c4ccc(F)cc4)[nH]c3c2)CC1	40952432	QYZZQMDKKPWUAJ-UHFFFAOYSA-N	386.474	4.788	0	1	GJAF	
O=C(O)CN1C(=O)[C@@H](Sc2c(Cl)cccc2Cl)CCc2ccccc21	53229278	HLIMFNHZETYUFE-HNNXBMFYSA-N	396.295	4.518	0	1	GJAF	
NC(=O)c1sc2nc3c(c(-c4ccc(Cl)o4)c2c1N)CCCCCC3	84466193	UECBTYORZJZSFP-UHFFFAOYSA-N	375.881	4.550	0	1	GJAF	
Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2ncccc2F)s1	142588151	MDCRNIYVGXNRNA-UHFFFAOYSA-N	396.422	4.741	0	1	GJAF	
Cc1cccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1	204533577	MNGGGBQXJDLEQD-UHFFFAOYSA-N	388.423	4.951	0	1	GJAF	
Clc1ccc(-c2nc(-c3nc4nc(Br)c[nH]c-4n3)cs2)cc1	587015780	KTMWHDMYPCQIKR-UHFFFAOYSA-N	392.669	4.511	0	1	GJAF	
CC(=O)Nc1ccc(Cl)c(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)c1	587050753	QLVYHJFDPFHERE-UHFFFAOYSA-N	391.862	4.673	0	1	GJAF	
FC(F)(F)Oc1ccc2c(-c3nc4c(Cl)ncc(Cl)c4[nH]3)n[nH]c2c1	587127607	ZJLKKCUUVBTHGD-UHFFFAOYSA-N	388.136	4.707	0	1	GJAF	
COc1ncc(F)cc1-c1nc2cc(Br)c(C(F)(F)F)cc2[nH]1	587175760	HEZZTWBRTDQXRZ-UHFFFAOYSA-N	390.134	4.554	0	1	GJAF	
CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccc(F)cc3[nH]2)c(C2CC2)n1	587229488	HCJJWOHCSXHCLT-UHFFFAOYSA-N	382.439	4.666	0	1	GJAF	
COc1cccc(F)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587330431	HOKFNYNUJPIMFB-NZQKXSOJSA-N	396.389	4.953	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(-c3ccccc3)nc1-c1cccnc1)O2	587391269	MEHNCBXQNCOMAH-JOCHJYFZSA-N	396.450	4.531	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@]1(CCCCc3cc(C(=O)O)ccc31)CC2=O	587487768	IKUOZENOYOUTLU-HSZRJFAPSA-N	380.440	4.630	0	1	GJAF	
COc1ccc(-n2cc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cn2)cc1	587518069	ZVIHWDIHEWYTSS-DEOSSOPVSA-N	388.467	4.640	0	1	GJAF	
CCOc1ccc(C(=O)[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC	587524352	MTRVUENYIXBTDR-QFIPXVFZSA-N	394.467	4.580	0	1	GJAF	
CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(F)c1F	587555272	GFNRAENKSPMNHC-HTAPYJJXSA-N	398.361	4.772	0	1	GJAF	
C[C@@]1(c2cc(-c3ccccc3)no2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587588587	UBSGBHXLJZWHRE-QPPBQGQZSA-N	399.402	4.924	0	1	GJAF	
CCc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2ccc(S(C)(=O)=O)cc12	587649978	NZKOKOOQFLTCKZ-UHFFFAOYSA-N	383.391	4.699	0	1	GJAF	
O=c1c2cc(Cl)ccc2cnn1C(=S)Nc1ccc(Cl)c(Cl)c1	587654682	MZYVTNQCRKMPIL-UHFFFAOYSA-N	384.675	4.602	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)cccc2N(C)C)N1	587696401	UEKHEKSFOQDGDZ-XTZNXHDOSA-N	397.719	4.931	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCF)cc2)N1	587722038	XSPIWXDCAGNMON-ADLMAVQZSA-N	382.248	4.560	0	1	GJAF	
CCC[C@@H](CC1(c2nc3cnncc3[nH]2)CCCC1)C(=O)OCc1ccccc1	587781242	GNYXUZSMHPDIMI-SFHVURJKSA-N	392.503	4.715	0	1	GJAF	
CCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC	587801579	LVPQWDZXJLECBO-WLRWDXFRSA-N	394.284	4.619	0	1	GJAF	
COc1cc(C)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1	587804132	BAXPCPOTWKFYFE-JEOXALJRSA-N	394.284	4.537	0	1	GJAF	
CSC(=C[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21)SC	587848504	WSUYHNAQOFRHIX-RFAUZJTJSA-N	376.360	4.905	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncc(C(C)(C)C)s2)N1	587852347	FSSSJDJFMGKHFS-PSLIRLAXSA-N	383.330	4.966	0	1	GJAF	
COc1ccc([C@@]2(c3ccnc(C)c3)c3ccc(F)cc3C[C@H]3CCCN32)cc1	963113151	SDCLMRYDQHCJEW-RCZVLFRGSA-N	388.486	4.850	0	1	GJAF	
Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCCC(=O)O)cc23)cc1	1772582682	PICTXBNLYAZOTF-UHFFFAOYSA-N	392.499	4.721	0	1	GJAF	
O=C(Nc1nc(-c2ccccc2)cn2cc(-c3ccccc3)nc12)c1cccnc1	1772588935	QFDXEBQTCRYVFW-UHFFFAOYSA-N	391.434	4.711	0	1	GJAF	
CCCCC(Cl)(Cl)[C@H]1NC(=O)/C(=C/c2ccc(C(F)(F)F)cc2)O1	1857546093	GZXSPOIVJYEWGO-UQTJOTSZSA-N	382.209	4.883	0	1	GJAF	
N=C(NC1CC1)c1ccc(-c2coc(-c3ccc(C(=N)NC4CC4)cc3)c2)cc1	6536318	PZILWYVVLAQLAI-UHFFFAOYSA-N	384.483	4.768	0	1	GJAF	
COc1ccc(CN[C@@H]2C=C[C@@H](c3c(C)nn(Cc4ccccc4)c3C)C2)cc1	8624208	RQUFLTJPNJCWLS-DHIUTWEWSA-N	387.527	4.759	0	1	GJAF	biogenic
C[C@@H](CN1CC[C@]2(C)c3ccc(O)cc3C[C@H]1C2(C)C)OCc1ccccc1	13475615	UDESXJATSXUHTE-VVMVZBAXSA-N	379.544	4.912	0	1	GJAF	
Cc1cc(C)cc(-c2c(OC[C@@H]3CCCN(C)C3)c3cc(C)ccc3[nH]c2=O)c1	26577332	MOPMOHUDZLUYLM-LJQANCHMSA-N	390.527	4.841	0	1	GJAF	
NC1=Nc2ccccc2C(c2ccccc2F)=N[C@@H]1Cc1c[nH]c2ccccc12	26638693	KHZHWAOHICAQSQ-JOCHJYFZSA-N	382.442	4.758	0	1	GJAF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/Br	26659136	ARPQRZCSJIAGCU-XTJNFZKPSA-N	377.322	4.888	0	1	GJAF	
CC(C)(O)c1scc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1	28009733	VHLXBWNRMXOHLQ-UHFFFAOYSA-N	390.501	4.852	0	1	GJAF	
Cc1ccc(CN2C(=O)S/C(=C\c3cccc(Br)c3)C2=O)cc1	28712514	AFUUOJWTHUPYRZ-YBEGLDIGSA-N	388.286	4.994	0	1	GJAF	
COC(=O)C(C)(C)c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1	29318547	CKFLSNPFQHLIQL-UHFFFAOYSA-N	397.496	4.945	0	1	GJAF	
CC(C)c1c(COC(N)=O)cn(Cc2ccncc2)c1Sc1cccc(F)c1	35015427	PZYHLUDMZFWTBW-UHFFFAOYSA-N	399.491	4.940	0	1	GJAF	
CC(C)(C)C(=O)Nc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1	35951026	RJPKZOLIFZKLTP-UHFFFAOYSA-N	395.438	4.793	0	1	GJAF	
C[C@H]1CN(c2nc3nc4ccccc4nc3s2)N=C1c1cccc(Cl)c1	35983210	FQCZSVNQVSAOLW-NSHDSACASA-N	379.876	4.753	0	1	GJAF	
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@H]3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@@H](O)C[C@H]21	59779469	TVZPMYDGQOHLDW-ACWXKRRZSA-N	388.592	4.917	0	1	GJAF	
O=C(O)C[C@H](Cc1nc2cc(Br)ccc2[nH]1)c1ccc(Cl)cc1	72118568	UWFPISYSLLZSEX-NSHDSACASA-N	393.668	4.780	0	1	GJAF	
CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2ccccc2F)C1	82151331	WIYUPHFLWKXOMH-CVEARBPZSA-N	396.510	4.755	0	1	GJAF	
CCOC(=O)CC1=C/C(=C\c2ccc(C(=O)OCC)cc2)c2ccc(F)cc21	84712800	GSKHGKGXYSRZSX-GZTJUZNOSA-N	380.415	4.893	0	1	GJAF	
Cc1nnc([C@@H](Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1	95602088	OAJMPDYBXZJAMJ-LJQANCHMSA-N	394.906	4.686	0	1	GJAF	
O=c1nc(-c2ccccc2)c2oc3ccc(Cl)cc3c2n1CCN1CCCC1	96909998	DWOGOJFJJINHMH-UHFFFAOYSA-N	393.874	4.559	0	1	GJAF	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(C)c2)C2=C(O)CCCC2=N1	104080685	CUTRQLNVXVEVAG-DYESRHJHSA-N	381.472	4.525	0	1	GJAF	
O=C(Nc1ccc([C@H]2CCNC2)cc1)OCCc1cccc(C(F)(F)F)c1	117733484	XZAXRGAEWJITQQ-INIZCTEOSA-N	378.394	4.574	0	1	GJAF	
O=C(Cc1cccc(Cl)c1)O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1	169322060	ZDGKSPSRAXDLEN-SFHVURJKSA-N	375.255	4.717	0	1	GJAF	
Cc1cccc(C)c1-c1cccc(COc2ccc(C[C@@H](F)C(=O)O)cn2)c1	169349555	IFDASFUXVDHKSQ-HXUWFJFHSA-N	379.431	4.910	0	1	GJAF	
C/C=C/C=C/C=C1/[C@H](OCc2c(O)cccc2CCC)[C@@](C)(OC)O[C@H]1OC	169352299	AUBCKIXAYUWPAW-LIWBEVGCSA-N	388.504	4.654	0	1	GJAF	
S=C(Nc1ccccc1)N1CCN(C2c3ccccc3-c3ccccc32)CC1	473083694	DAKBUKMYOMGXSG-UHFFFAOYSA-N	385.536	4.771	0	1	GJAF	
COc1ccc2nc(/C=C/c3cc(Cl)c(OCC(C)C)c(OC)c3)[nH]c2n1	587047406	WKIUVSKNKJWDGH-FNORWQNLSA-N	387.867	4.834	0	1	GJAF	
CC[C@@H](Oc1ccccc1Cl)c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1	587061674	HJTQFCWEXACINF-QGZVFWFLSA-N	396.878	4.502	0	1	GJAF	
Cn1nc(C(F)(F)F)cc1-c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	587118021	MXDDGCANJCHTHI-UHFFFAOYSA-N	384.667	4.534	0	1	GJAF	
Fc1ccc(O[C@H](c2ccccc2)c2nc3c(Cl)ncnc3[nH]2)c(Cl)c1	587159369	NNLIUUIAVPFQRA-OAHLLOKOSA-N	389.217	4.967	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCN(c3ccccc3)C2)[C@@H]1c1ccc(F)cc1	587343296	JIYOCRVWXDCKJP-VWNXMTODSA-N	389.426	4.539	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(O)c(OC(F)(F)F)c1)CC2=O	587464477	RDMFANRPYAMMIS-INIZCTEOSA-N	382.334	4.655	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CCc1ccc2cnccc2c1	587587238	NATFJWUUSRRNRJ-GMAHTHKFSA-N	397.430	4.903	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCCF)cc2)N1	587715435	HPCOFANIZYJYAD-CWTRNNRKSA-N	396.275	4.734	0	1	GJAF	
COc1cc2c(cc1[C@@H]1N[C@H](C)Cc3ccc(F)c(Br)c31)CCC2	587805380	DGWAUMGOCSBDDW-GIPWTMENSA-N	390.296	4.709	0	1	GJAF	
COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1S	587842907	HEFHZPVHGXQSSQ-VVVCHXIZSA-N	382.298	4.509	0	1	GJAF	
Fc1cccc2c1[C@@H](c1ccc(Cl)c(Br)n1)N1CCC[C@H]1C2	963093406	BOBOZMVUZKNZGI-MEDUHNTESA-N	381.676	4.747	0	1	GJAF	
Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(O)c(C(=O)O)c2)c1	1772600865	MXPYDELQMRDQFL-UHFFFAOYSA-N	389.333	4.618	0	1	GJAF	
O=C(NC[C@H]1CC[C@H](Oc2ccnc3c(F)cccc23)CC1)c1ccc(F)cc1	1772613770	SMJFZIKHGRDRRK-RZDIXWSQSA-N	396.437	4.881	0	1	GJAF	
Cc1c(C)c2ccc(OC[C@H]3CCCN(Cc4ccc(F)cc4)C3)cc2oc1=O	1857541387	QHMLFPQRAUIVFP-IBGZPJMESA-N	395.474	4.840	0	1	GJAF	
C[C@@H]1CC[C@@H](N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)C1	1911570366	ACBWQJAARXMWAY-ZVGUJKQYSA-N	399.332	4.981	0	1	GJAF	
COc1ccc(C(C[C@H](C)[C@@H](C)CO)c2ccc(OC)c(OC)c2)cc1OC	2356399052	LUBQXODHIQUWKO-HOTGVXAUSA-N	388.504	4.508	0	1	GJAF	
CCSC(=O)c1c(CC)nc(-c2ccccc2)c(C(=O)OCCF)c1CC	13794211	ZHOWYLFZKMSPTC-UHFFFAOYSA-N	389.492	4.893	0	1	GJAF	
C=C[C@@]1(C)[C@@H](N=C=S)C2=C3C(=O)Nc4cccc(c43)C(C)(C)[C@@H]2C[C@H]1Cl	14422144	POWOOZMDXKYYOK-GXNLFKTRSA-N	384.932	4.975	0	1	GJAF	biogenic
CC(C)=CC[C@H](O)/C(C)=C\[C@H](O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1	14825468	NFXNEAJDYTXPLG-UXCFZXFXSA-N	398.499	4.533	0	1	GJAF	endogenous,in-man
Cc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2ncncc2[nH]1)C(F)(F)F	34635755	ADHVTOAGYGEFSM-LJQANCHMSA-N	395.400	4.609	0	1	GJAF	
COc1cc(-c2nc(-c3ccccc3)c(-c3ccc(O)cc3)[nH]2)cc(OC)c1O	34858018	VHQPOCDGLXAXTQ-UHFFFAOYSA-N	388.423	4.839	0	1	GJAF	
O=C(Nc1ccccc1)Nc1ncnc2c1sc(=S)n2-c1ccccc1	45287884	LXWCXARYEGNYNN-UHFFFAOYSA-N	379.470	4.855	0	1	GJAF	
Cc1ccc(C)c(OC(=O)C(Br)(C(F)(F)F)C(F)(F)F)c1C	68573960	ATSZQFLLZSZTFW-UHFFFAOYSA-N	393.121	4.776	0	1	GJAF	biogenic
CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2cc(OC)c(Cl)cc2c1=O	95554873	JJIRKTIYJYESAZ-UHFFFAOYSA-N	392.238	4.687	0	1	GJAF	
Cc1cnc2[nH]cc(Cc3ccc(NCc4cnccc4C(F)(F)F)nc3)c2c1	117438532	KTKBODCUVKNYRU-UHFFFAOYSA-N	397.404	4.883	0	1	GJAF	
O=C(c1ncc(-c2ccccn2)o1)[C@@H]1COc2cc(Oc3ccccc3)ccc2C1	169336446	KTRKLISDHZZCIZ-KRWDZBQOSA-N	398.418	4.963	0	1	GJAF	
Oc1cc(SCc2nc3ccccc3[nH]2)c(O)n1-c1ccc(F)c(Cl)c1	169691775	NJBQMHZHSIGOPU-UHFFFAOYSA-N	389.839	4.850	0	1	GJAF	
CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H]2C=C(CCCCC(=O)O)C[C@@H]12	207683946	BPNIWRLPDMCZPC-FXEQXINTSA-N	378.553	4.708	0	1	GJAF	in-vitro
CC(C)c1nccc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)n1	212159427	JWFRFJWVMZRXPV-UHFFFAOYSA-N	379.439	4.838	0	1	GJAF	
COC(=O)C[C@]1(C)CC[C@@]2(O1)C(COC(C)=O)=CC[C@H]1C(C)(C)CCC[C@@]12C	238769644	WQJABVVGZPWTBS-FDTGPBLFSA-N	392.536	4.583	0	1	GJAF	
COC(=O)[C@@H]1c2c(n(C)c3ccccc23)[C@@H]2[C@H](C)[C@H](OC)c3ccccc3[C@H]12	254019418	WTPSPZIZXKPPLJ-HQKOGOCYSA-N	375.468	4.653	0	1	GJAF	
O=S(=O)(Cc1nc(-c2ccoc2)c2sccc2n1)c1cccc(Cl)c1	299840370	VFQSBVNMUJHDCY-UHFFFAOYSA-N	390.873	4.579	0	1	GJAF	
COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(F)c(Cl)c2)cc1	473090868	PZLPSHYSJPUFPZ-UHFFFAOYSA-N	391.851	4.956	0	1	GJAF	
O=S(=O)(Cc1ccccc1-c1nc2cnc3ccccc3c2[nH]1)c1ccccc1	586922088	QPIDTPCGUGMUBO-UHFFFAOYSA-N	399.475	4.752	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)CCC[C@H]4c1ccnn1C)-c1ccccc1C2=O	587096653	JDSDUWKECDCTRU-KRWDZBQOSA-N	379.463	4.956	0	1	GJAF	
FC(F)(F)c1cc(CCc2nc3nc(Cl)c[nH]c-3n2)cc(C(F)(F)F)c1	587111009	MOKXKRHHRHHYDB-UHFFFAOYSA-N	394.706	4.781	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)n(Cc3ccc(F)cc3)c1C)O2	587385859	VUQAZXXSXVRZDK-QFIPXVFZSA-N	378.447	4.889	0	1	GJAF	
COc1cc2c3c(c1)O[C@](Cc1ccc(Cl)cc1)(c1ccccn1)[C@@H](C2)C3=O	587418379	AQOAOBAQKBHQAZ-MBSDFSHPSA-N	391.854	4.629	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](C)(c1c(C)[nH]c(C(=O)O)c1CCC)CC2=O	587483535	MSOUBCNIBLXULN-QFIPXVFZSA-N	385.460	4.513	0	1	GJAF	
Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2n1	587586942	MBZPCFPPOHKZIB-ZJSXRUAMSA-N	383.403	4.952	0	1	GJAF	
C[C@H](OC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1	587598998	CZXRNMNUJLLKBS-ONGXBYRLSA-N	376.408	4.500	0	1	GJAF	
COc1cc(C)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1	587601249	RQUHABBAUYMTGO-OFNKIYASSA-N	376.408	4.721	0	1	GJAF	
CCc1nc(C)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1	587611732	JLUGHUWAICTGSI-LAUBAEHRSA-N	381.453	4.597	0	1	GJAF	
CC(C)c1nc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cs1	587614112	RBOFHEHQYYOCNO-UWJYYQICSA-N	381.453	4.849	0	1	GJAF	
C[C@@H]1CCc2nc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)sc2C1	587616565	DVIHZDDKBKHHRC-NWXLUKJOSA-N	393.464	4.676	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2occc2Br)N1	587675652	ANZZYQCPRZGYET-FUXBKTLASA-N	389.062	4.567	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Br)co2)N1	587679872	FZFIKUKLDSFOQV-WJWGPLDTSA-N	389.062	4.567	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCCF)cc2)N1	587714006	DTIZFAUVRHAMKD-BUXKBTBVSA-N	396.275	4.950	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)cc3c2OCCC3)N1	587737398	ZQCMUPIWOGAOMY-MLCYQJTMSA-N	394.259	4.676	0	1	GJAF	
CCC[C@@]1(c2cn(CC)nc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587758149	PZYDZQCHBGJLFX-BUXKBTBVSA-N	394.332	4.691	0	1	GJAF	
CCC(CC)N1CCC2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587770764	UHKYBTGNQUMYGV-ZDUSSCGKSA-N	383.349	4.602	0	1	GJAF	
CCc1ccc(C(=O)CCc2nc3cc(Br)c(F)cc3[nH]2)cc1	587956933	MMFDTISAJYVWBM-UHFFFAOYSA-N	375.241	4.842	0	1	GJAF	
CC(C)CCOc1cc2nc(CC[C@@H](C)CC(=O)O)[nH]c2cc1Br	587961276	QYBIEUOWYZKGHX-GFCCVEGCSA-N	397.313	4.794	0	1	GJAF	
Cc1c(F)ccc2c1[C@@H](c1ccccc1OCc1ccc3c(c1)OCO3)NCC2	962371227	GONMESSMANBLIH-XMMPIXPASA-N	391.442	4.677	0	1	GJAF	
Cc1cncc(N2CCC[C@H]([C@@H]3NCCc4cccc(-c5ccccc5)c43)C2)n1	962668025	NXOOGODEKGCZSX-OFVILXPXSA-N	384.527	4.555	0	1	GJAF	
CC(C)c1cccc2c1NC(=O)[C@@]21c2ccsc2CCN1Cc1ccco1	962711568	TZRKBMIRQGYSKG-JOCHJYFZSA-N	378.497	4.719	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CCCC(=O)O)(c2ccccc2OC)N1	962956924	ZBQVCKNRBGDPDM-FYSMJZIKSA-N	392.499	4.599	0	1	GJAF	
Oc1ccc2c(c1)[C@](c1ccc(Br)c(F)c1)(C1CCCC1)NCC2	963354232	VMFAYIPWAGFQMW-HXUWFJFHSA-N	390.296	4.873	0	1	GJAF	
CCCOc1ccc([C@@H]2[C@@H]3C=CC=C[C@@H]3C(=O)N2c2ccc3nc[nH]c3c2)cc1	1772657025	SRGPLNMQUFXDRW-ZRCGQRJVSA-N	385.467	4.798	0	1	GJAF	
CCCc1nc2c(N)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1	1857616186	QIJYNCKOYRWNIQ-UHFFFAOYSA-N	385.467	4.985	0	1	GJAF	
O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)c(Cl)c1	1857751855	ZXXWERUSWNCAKW-UHFFFAOYSA-N	381.278	4.528	0	1	GJAF	
CC=C1C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@H]12	2356579484	APJJJQRQXHYHMQ-JKJYHHOHSA-N	390.520	4.910	0	1	GJAF	
Cc1ccc(C)c(NC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3C)o2)c1	201462062	ODEOJPSZLLQUHS-UHFFFAOYSA-N	397.496	4.572	0	3	GJAF	
CN(C)C(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cccc2ccccc12	4211856	BRWDJQAJHIDPGK-PZJWPPBQSA-N	378.859	4.673	0	1	GJAF	
CC[C@@H](COC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12	13804988	MMQWCZIMBJFXSJ-ZDUSSCGKSA-N	394.306	4.552	0	1	GJAF	
Cc1cccc(C)c1NC(=O)NC1CCN(CCCC(=O)c2ccccc2)CC1	27992250	ZNVBVJPUYUQEFP-UHFFFAOYSA-N	393.531	4.552	0	1	GJAF	
COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1CCCc1ccccc1	28000922	JUUCEZFEKSGIKD-UHFFFAOYSA-N	375.468	4.824	0	1	GJAF	
COc1cccc(-c2cc(Cl)cc(Cl)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c1	29483699	IGUZZQUEDGLAGI-QNQFUXMYSA-N	393.266	4.749	0	1	GJAF	
COc1ccc2c(c1)CCN(c1nc(Cc3ccc(F)cc3)nc(C)c1C)[C@@H]2C	64540823	BHBKXWBTOSQGAU-QGZVFWFLSA-N	391.490	4.956	0	1	GJAF	
O=C(NCc1ccc(F)cc1)c1cc2ccccc2n1Cc1ccc(F)cc1	89454877	DWZQDVQVFFMWPW-UHFFFAOYSA-N	376.406	4.898	0	1	GJAF	
CC1(C)[C@H]2Cc3ccccc3[C@]1(C)CCN2C(=O)[C@H]1CCc2ccccc2O1	197895922	BQHVJVIMPBBNIX-RQTOMXEWSA-N	375.512	4.521	0	1	GJAF	
COc1cc2c(cc1OC)C(C(=O)c1sc3ccccc3c1Cl)=NCC2	198643926	LPUIBVGVZMHLQE-UHFFFAOYSA-N	385.872	4.800	0	1	GJAF	
O[C@@H](COc1cccc(-c2ccccc2Cl)c1)CN1CCc2ccccc2C1	219733666	NKXJUFOYSNBNKS-OAQYLSRUSA-N	393.914	4.805	0	1	GJAF	
Cc1cc(Br)ccc1OCc1nc2c(Cl)cnc(Cl)c2[nH]1	586981261	NDMKTXMWZMGEAV-UHFFFAOYSA-N	387.064	4.915	0	1	GJAF	
CC(C)(C)C(=O)Nc1ccc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)cn1	587247712	RKJVUALPTDTFMA-UHFFFAOYSA-N	380.345	4.767	0	1	GJAF	
C[C@]1(c2c[nH]c3cnccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587346182	LLKPVRZTTXJHOY-JTHBVZDNSA-N	388.398	4.682	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC)c(CN(C)C)c1)CC2=O	587469257	MDFHYPPXOTVNCH-JOCHJYFZSA-N	383.488	4.512	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2ccc(F)cc12	587570199	NIWVDHUPVRIDHW-SIKLNZKXSA-N	375.355	4.716	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccn(Cc2ccccc2)c1	587580370	XJVUXPZWNZDPEG-RCZVLFRGSA-N	397.430	4.945	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Br)cc2)N1	587677608	IFPMGNOIIWJCER-XXFAHNHDSA-N	399.101	4.974	0	1	GJAF	
COc1ccc(Cl)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587694845	IILUEPQTUYBORE-XYZCENFISA-N	384.676	4.874	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnc3ccc(F)cc23)N1	587729839	HWYGQHAYFVZTBU-DGIBIBHMSA-N	389.243	4.899	0	1	GJAF	
CC(C)[C@]1(c2ccccc2N)N[C@@H](C)Cc2ccc(F)c(Br)c21	587746544	GRJRKPHRNNUQBD-HXPMCKFVSA-N	377.301	4.604	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(N)cc2)(C(C)(C)C)N1	587747765	RXQNWCZKPXFSNV-ODXCJYRJSA-N	391.328	4.994	0	1	GJAF	
CCC[C@@]1(c2cn(CC)nc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587760304	XPQUCKHJALDNNB-HXPMCKFVSA-N	394.332	4.691	0	1	GJAF	
CC(=O)c1c(C)[nH]c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587792097	OITWNAXHNHKSEU-HOGDKLEQSA-N	393.300	4.533	0	1	GJAF	
CCOCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587811939	XZYZITVKJXMBGT-BUXKBTBVSA-N	394.284	4.585	0	1	GJAF	
COC(=O)c1cc2nc(-c3ccc(-c4ccccc4OC)cc3)[nH]c2cc1OC	587930088	CLYLUWWNOVSVSW-UHFFFAOYSA-N	388.423	4.701	0	1	GJAF	
CC[C@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccncc3)nc21	1857617090	YIKPHTAVPWOHFU-HXUWFJFHSA-N	384.418	4.575	0	1	GJAF	
COc1cccc(-c2cn(Cc3cc4c(nc3C)-c3ccccc3CCC4)nn2)c1	1857758629	WDPHOVYGDXYFHK-UHFFFAOYSA-N	396.494	4.861	0	1	GJAF	
CCC[C@@H]1[C@@H](CCC)[C@]2(OC(=O)C3=C2CCC=C3)[C@]12OC(=O)C1=C2CCC=C1	1591536	LSDFCPDLBLFHAT-DVJXIFHOSA-N	380.484	4.717	0	1	GJAF	endogenous,in-man
COc1ccc(C[C@H]2c3[nH]c4ccc(C)cc4c3CCN2C)c(Cl)c1OC	26661060	CHJQFMGZGSIDDD-SFHVURJKSA-N	384.907	4.919	0	1	GJAF	
CCCCCCOc1ccc(-c2oc3ccc(C(=O)O)cc3c(=O)c2O)cc1	27079252	JGIMIJLOFCNIMP-UHFFFAOYSA-N	382.412	4.823	0	1	GJAF	
COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C[C@H]3CCCCN3C2)cc1	38795360	GZQPRQAGPHGFNW-LJQANCHMSA-N	379.500	4.881	0	1	GJAF	biogenic
Fc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc23)c1	45318322	WMCAHULWDPUWAI-UHFFFAOYSA-N	387.414	4.819	0	1	GJAF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H]3CC=C(CO)[C@@H](CO)[C@@]3(C)[C@H](O)C[C@H]21	48998363	SEUIOGOFKGESPD-RUXFPSJWSA-N	390.608	4.553	0	1	GJAF	
CCc1ccccc1Nc1nc2cc(Oc3ccnc(C(=O)NC)c3)ccc2o1	71340372	ABLGFYHLIBGFKD-UHFFFAOYSA-N	388.427	4.681	0	1	GJAF	
O=c1cc(CN(c2cccc(Cl)c2)c2ccncn2)c2ccc(F)c(F)c2[nH]1	82155749	WBHJPYBUZDPYHI-UHFFFAOYSA-N	398.800	4.588	0	1	GJAF	
COc1ccccc1CNc1ncc(-c2ncc(C)o2)c(-c2ccc(F)cc2)n1	82164920	HOJKPWKELBHNRW-UHFFFAOYSA-N	390.418	4.867	0	1	GJAF	
COc1ccc2c(c1)c(C)c(CC(C)(C)C(=O)O)n2C(=O)c1ccc(Cl)cc1	95583697	KOGZXFKHEOEDPG-UHFFFAOYSA-N	399.874	4.954	0	1	GJAF	
O=C(Nc1ccc(F)cc1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1	166456452	GPPRBPJERARGOH-UHFFFAOYSA-N	375.403	4.626	0	1	GJAF	
FC(F)(F)Oc1cccc2nc(-c3nc(Br)ccc3Cl)[nH]c12	587005034	JZMGFCAAOLEJJF-UHFFFAOYSA-N	392.562	4.939	0	1	GJAF	
Clc1cc(Cl)c2[nH]c(-c3cnn4cccc(Br)c34)nc2c1	587006208	FKBDUEGEHXTWRQ-UHFFFAOYSA-N	382.048	4.947	0	1	GJAF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1	587050297	HUHXCUPGJNWYHJ-UHFFFAOYSA-N	382.773	4.892	0	1	GJAF	
Fc1cnc(Br)c2[nH]c(C3(c4ccc(Cl)cc4)CCC3)nc12	587073296	BCVDLUYZJBQLND-UHFFFAOYSA-N	380.648	4.983	0	1	GJAF	
Cc1c(Br)ccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c12	587091176	GKPCOHOAJBGLOQ-UHFFFAOYSA-N	386.171	4.637	0	1	GJAF	
N[C@@H](N=O)c1ccc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c2c1	587122425	LUQSTIWAAZZQIG-INIZCTEOSA-N	396.394	4.619	0	1	GJAF	
FC(F)COc1cccc(-c2nc3cc(OCc4ccccc4)ccc3[nH]2)n1	587124692	OODCFWMDHWLRNK-UHFFFAOYSA-N	381.382	4.848	0	1	GJAF	
COc1cccc(-c2cc(-c3cc(C(=O)O)n[nH]3)nc3c2oc2ccccc23)c1	587363178	OPVPZOCHZOVEQG-UHFFFAOYSA-N	385.379	4.745	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OC(F)F)c(OC)c1)CC2=O	587464970	DBOCNDZYDNNLHL-KRWDZBQOSA-N	378.371	4.661	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(Oc3ncccn3)cc1)CC2=O	587486479	BYWLGAADRBFJHR-HXUWFJFHSA-N	376.412	4.634	0	1	GJAF	
C[C@@H]1C(=O)Oc2ccc(Cl)cc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587501683	PWROESWSVFGVPX-VERVWZFWSA-N	382.843	4.635	0	1	GJAF	
C[C@@]1(c2ncc(F)cc2Br)CC(=O)c2ccc3c(c2O1)CCCC3	587507385	MMMHEDUBELHXJI-IBGZPJMESA-N	390.252	4.743	0	1	GJAF	
C[C@H](c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1)N(C)C	587574603	XUWQFALYGKYDCE-FVFQAYNVSA-N	389.451	4.718	0	1	GJAF	
CS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)cc3F)c(C(F)(F)F)c2c1	587648956	DRWULJVCSHKSBM-UHFFFAOYSA-N	375.318	4.535	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2Cc2ccco2)N1	587758464	XPBIKDDZDMJHSK-CWTRNNRKSA-N	389.268	4.655	0	1	GJAF	
COc1ccc(-c2ccc(-c3nc4cc(F)cc(F)c4[nH]3)c(O)c2)cc1OC	587927612	SSJIACFCENAOEU-UHFFFAOYSA-N	382.366	4.898	0	1	GJAF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587951279	GRQRZFSGIYYFJC-UAGQMJEPSA-N	395.507	4.669	0	1	GJAF	
CCCC/C=C\c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1	587966954	ZSLFJJDODZVQNL-WDZFZDKYSA-N	385.489	4.576	0	1	GJAF	
Oc1[nH]c2ccccc2c1[C@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962632383	FQRFSEHWEFXQAU-NBGIEHNGSA-N	395.506	4.710	0	1	GJAF	
Oc1cccc([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1Cl	962637981	KHJDAZIAQQZDIX-YADARESESA-N	390.914	4.882	0	1	GJAF	
Cc1ccc(F)c([C@@]2(C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1Cl	962712797	OHUFKKRDFPXNJA-KDOFPFPSSA-N	385.788	4.697	0	1	GJAF	
CC[C@H]1Cc2c([nH]c3ccccc23)C2(CCN(CCc3ccc(F)cc3)CC2)N1	962953131	PYAYJVUJMYDRPD-FQEVSTJZSA-N	391.534	4.765	0	1	GJAF	
CCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1	1857554942	YAIHXAATRHGATA-UHFFFAOYSA-N	378.453	4.858	0	1	GJAF	
Cc1ccc(OCCc2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1	1857556518	HLOWLQLZINURKX-UHFFFAOYSA-N	386.539	4.939	0	1	GJAF	
Cc1nnc(NCc2ccccc2)c2nc(C)n3nc(-c4ccccc4)cc3c12	36476588	KTTRAUBMJOVXKB-UHFFFAOYSA-N	380.455	4.568	0	1	GJAF	
O=C1NC[C@H](c2ccccc2)C12CCN(C1(c3ccsc3)CCCCC1)CC2	38147568	NBJDNDWRDUFHFJ-OAQYLSRUSA-N	394.584	4.903	0	1	GJAF	
O=C(Nc1cccc(OCc2ccc(-c3ccccc3)cc2)c1)[C@H]1CCCNC1	42890254	XQDCSVCEZZSZDH-QFIPXVFZSA-N	386.495	4.871	0	1	GJAF	
CC1=C[C@H](COCc2ccccc2)O[C@]2(C1)C(=O)N(CC1CC1)c1ccccc12	66122823	YIIKYFPDZKFTMA-BWKNWUBXSA-N	389.495	4.591	0	1	GJAF	
O=C(c1ccc2ccccc2n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21	71330411	IPQBNXNMXNNORV-ZWSUVBHBSA-N	386.495	4.527	0	1	GJAF	
C[C@H]1C[C@@H](Nc2cncc(Oc3cccc(N4CCOCC4)c3)n2)CC(C)(C)C1	82068739	PXUXLNXNMRIFES-ZWKOTPCHSA-N	396.535	4.732	0	1	GJAF	
Cc1ccc([C@@](Cc2ccccc2)(SC[C@H](N)C(=O)O)c2ccccc2)cc1	84706032	JQBVPOFOTJWHFA-UPVQGACJSA-N	391.536	4.626	0	1	GJAF	
Cn1c(CO)cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc21	103248349	GRSNPHJETKIVDS-UHFFFAOYSA-N	392.543	4.742	0	1	GJAF	
Cc1ccccc1[C@H]1C(=O)c2c(C)nc3ccc(Br)cc3c2C1=O	103283057	WWUFWCFGRSHVMC-SFHVURJKSA-N	380.241	4.777	0	1	GJAF	
O=C1c2ccccc2-c2c(C3CCC4(CC3)OCCO4)cnc3ccc(O)c1c23	586991744	PVXCBQJNWGVYTH-UHFFFAOYSA-N	387.435	4.553	0	1	GJAF	
FC(F)(F)C(F)(F)c1cc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2cn1	587015820	BWDOSKNGKSJNRN-SNVBAGLBSA-N	390.337	4.587	0	1	GJAF	
Nc1ccc(-c2ccc3nc([C@@H]4SCCc5sccc54)[nH]c3c2)cc1N	587036803	NVRHKEDFJLOFIZ-LJQANCHMSA-N	378.526	4.835	0	1	GJAF	
COc1cc2nc(-c3noc(C)c3COc3ccccc3Cl)[nH]c2cc1OC	587063139	FNFCOGLEPKIIFE-UHFFFAOYSA-N	399.834	4.776	0	1	GJAF	
FC(F)(F)c1nc(Cl)[nH]c2nc(Cn3ccc4ccc(Cl)cc43)nc1-2	587080285	LURACMSFRREVSA-UHFFFAOYSA-N	386.164	4.633	0	1	GJAF	
CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(OC(C)C)cc4[nH]3)c2)c1	587236408	WFOPPCRONUAVDB-UHFFFAOYSA-N	399.494	4.968	0	1	GJAF	
COc1cc2nc(-c3cc4ccccc4cc3NC(=O)C(C)C)[nH]c2cc1OC	587247092	GNHJVGFYMLIKMC-UHFFFAOYSA-N	389.455	4.995	0	1	GJAF	
Cc1ccc2c(c1)[C@@]1(CCCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587613005	XGGDFPZOVGBLPM-ZJSXRUAMSA-N	388.419	4.730	0	1	GJAF	
COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587804291	AKKIJFPBHMYFHZ-BUXKBTBVSA-N	378.285	4.703	0	1	GJAF	
CC[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587806306	HNWALFWKHARBNO-CWTRNNRKSA-N	378.285	4.785	0	1	GJAF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3CCCC(=O)[C@@]3(C)CC2)N1	587817779	MZYXFTBNGRUDTO-OITMNORJSA-N	392.312	4.797	0	1	GJAF	
CCOc1cc(-c2cccc(F)c2)nn1C(=S)N[C@@H]1CCC[C@H](C)[C@H]1C	587872592	OXMASIVHMLSQEB-JJRVBVJISA-N	375.513	4.635	0	1	GJAF	
COc1ccc(CCCc2nc3ccc(F)c(Br)c3[nH]2)c(OC)c1	587929599	YGDPSCILPFGRSH-UHFFFAOYSA-N	393.256	4.657	0	1	GJAF	
N=C(N)Nc1ccc(CCP(=O)(Oc2ccccc2)Oc2ccccc2)cc1	653708001	CSTAEACZUNFQMP-UHFFFAOYSA-N	395.399	4.886	0	1	GJAF	
O=C(O)CCc1ccc(-c2cnc3cnc(-c4ccccc4Cl)cn23)cc1	653778395	IRPBJUILDAINDW-UHFFFAOYSA-N	377.831	4.734	0	1	GJAF	
COc1ccc2c(c1OC)[C@](C)(c1cscc1Br)N(C)[C@@H](C)C2	962621486	GZWQLIQSSBOWSE-VOJFVSQTSA-N	396.350	4.668	0	1	GJAF	
O=C(O)[C@@]1(Cc2cc3ccccc3o2)c2ccsc2CCN1Cc1ccco1	962713099	SVNLTUARFBGKFB-JOCHJYFZSA-N	393.464	4.668	0	1	GJAF	
O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2cccc(F)c2)(c2cccc(Cl)c2)N1	962891460	FLPQMFVSPUGLEQ-SIKLNZKXSA-N	399.824	4.509	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@]2(c1ccc([C@@H](C)C(=O)O)cc1)C(C)C	963258662	PUWOORMLCWCBAS-PEBXRYMYSA-N	387.907	4.582	0	1	GJAF	
Cc1cccnc1CN1CCC(C(=O)NCc2ccc(-c3ccccc3)cc2)CC1	1857601501	GSIWSPCEEDDYCH-UHFFFAOYSA-N	399.538	4.585	0	1	GJAF	
CCOC(=O)c1c(C)nn(-c2cccc(Cl)c2)c1-c1ccc(N(C)C)cc1	1857766016	JVYYNHYQYDQIRG-UHFFFAOYSA-N	383.879	4.744	0	1	GJAF	
CC(=O)N[C@@H](c1ccc(F)c(F)c1)c1nc(-c2cnc3ccccc3c2)cs1	61904366	TWSCQIQRTZGWPA-FQEVSTJZSA-N	395.434	4.862	0	3	GJAF	
CC(C)Nc1nc(NCCN2CCCC2)c2sc(-c3ccccc3)cc2n1	61926353	PRJRPVJOIOMSNZ-UHFFFAOYSA-N	381.549	4.686	0	3	GJAF	
Oc1cccc(Nc2nccc3[nH]c(-c4cccc(OC(F)(F)F)c4)nc23)c1	206019148	KNKFZBDCIKOILA-UHFFFAOYSA-N	386.333	4.973	0	3	GJAF	
CC[C@@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(F)cc1Cl	775755	LQNNLKSTJVUZIO-ABAIWWIYSA-N	396.890	4.568	0	1	GJAF	
COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)[nH]c3ccccc23)cc1	13477353	COKDBCCJSNVXKO-UHFFFAOYSA-N	377.465	4.914	0	1	GJAF	
CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)Cc3ccccc3)[C@@H]1C2	26498955	VCQQGSGCITTYRX-ZBHWKDLPSA-N	383.532	4.597	0	1	GJAF	
CNC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl	28222524	GLDQOWDWBXXGMT-UHFFFAOYSA-N	383.279	4.623	0	1	GJAF	
COc1cccc(Cn2nc(C(F)(F)F)c(Cc3ccc(Cl)cc3)c2O)c1	28766459	NHFJGQVJWQKHSF-UHFFFAOYSA-N	396.796	4.909	0	1	GJAF	
CC(C)CN(CC(C)C)C(=O)c1cnc(N2CCCC2)nc1-c1ccc(F)cc1	82141531	SHGZJLHHQRRITR-UHFFFAOYSA-N	398.526	4.637	0	1	GJAF	
O=C1C[C@@H](c2nc(-c3cccc(F)c3)no2)CN1c1ccc(Cl)c(Cl)c1	84688214	PUTREMCPCDHEAC-LLVKDONJSA-N	392.217	4.703	0	1	GJAF	
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCCCC3)noc2c1	84732603	FXOBUENNLVQGAF-UHFFFAOYSA-N	375.472	4.686	0	1	GJAF	
CC(C)N[C@@H](N)c1ccc(-c2coc(-c3ccc([C@H](N)NC(C)C)cc3)c2)cc1	98208646	ORNNYBSMFUUDJI-DNQXCXABSA-N	392.547	4.524	0	1	GJAF	in-vitro
CCc1ccc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)cc1	103996862	BHMQHQQPZSTBQL-XMSQKQJNSA-N	395.499	4.779	0	1	GJAF	
O=c1ccc2ccc(OCc3ccc(CCNCc4ccccc4)cc3)cc2o1	473136195	ZBEJJQMNSQJSGJ-UHFFFAOYSA-N	385.463	4.704	0	1	GJAF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1	587048169	GIGOOQPGODIUKO-UHFFFAOYSA-N	385.851	4.639	0	1	GJAF	
N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1	587052983	WWUDFSZOHOBNDD-LLVKDONJSA-N	390.192	4.837	0	1	GJAF	
FC(F)(F)Oc1cc(Br)cc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c12	587092709	FTZGWNMDOKJHFU-WDSKDSINSA-N	389.093	4.890	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)-c1c(C(=O)O)coc1CC4)-c1ccccc1C2=O	587102336	VYJSSZIPQHXEJV-UHFFFAOYSA-N	381.387	4.811	0	1	GJAF	
FC(F)(F)Oc1ccc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c2c1	587118728	NUAFVMUIRSJQCK-UHFFFAOYSA-N	390.287	4.603	0	1	GJAF	
Cc1cc(Cl)cc2nc(C[C@H](N)c3ccc(Br)cc3F)[nH]c12	587142524	DGTIUGQQKIIPAK-ZDUSSCGKSA-N	382.664	4.669	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(F)c(Br)cc1Cl)O2	587381030	FIMZNQXAFGJRMW-HNNXBMFYSA-N	384.632	4.839	0	1	GJAF	
CCc1oc2ccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2c1C(C)=O	587455634	OOTXOCQPHQPMDJ-MZNJEOGPSA-N	390.435	4.869	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ncc(Br)cc1C)CC2=O	587458442	IUMJQHKQYJCOHS-LJQANCHMSA-N	390.277	4.691	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(OCC)cc3c1O[C@@H](C)C3)CC2=O	587491217	NUJXJQDWSHOZHH-YEJXKQKISA-N	382.456	4.773	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)c(F)c(F)c1F	587559134	WEYCKVIXQKKNRL-VBKZILBWSA-N	390.288	4.652	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCCCC2)o1	587599045	YWPOBXXCWABCHF-NFBKMPQASA-N	391.423	4.678	0	1	GJAF	
COc1ccc(CC[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F	587726371	WVZQWQGQPCFSAF-ZBEGNZNMSA-N	396.275	4.944	0	1	GJAF	
CCOc1ccccc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587799059	AASBKQGAFVWBQE-BLVKFPJESA-N	378.285	4.785	0	1	GJAF	
CCc1cccc2c1OCC[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21	587832379	BRCRZAOMLYCPJX-FKIZINRSSA-N	390.296	4.711	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cnc3ccsc3c2)N1	587855514	GLTQRXBTPMXYQN-YPMLDQLKSA-N	391.309	4.996	0	1	GJAF	
CCOc1ccc([C@H]2Nc3c(c4ccccc4oc3=O)[C@@H]3OCCC[C@H]23)cc1	1772570139	USWGVNBDNFNVGB-NQSCKRDGSA-N	377.440	4.826	0	1	GJAF	
CC[C@H]1CN(Cc2ccccc2)c2cc(C3=CCOCC3)ccc2N1C(C)=O	1857643081	GCSCACLBOGUWRG-QFIPXVFZSA-N	376.500	4.642	0	1	GJAF	
C[C@@H](c1cccs1)N(C)C(=O)CCc1nnc(CCC2CCCCC2)o1	12749859	RQEUFHOJAPAUCA-HNNXBMFYSA-N	375.538	4.796	0	3	GJAF	
N[C@H](Cc1ccc(Cl)cc1)c1csc(NC(=O)NCC2CCCCC2)n1	61906571	CSGBYQBNONKQPO-MRXNPFEDSA-N	392.956	4.741	0	3	GJAF	
O=C(Nc1ccccc1)OCCN1C(=O)CCC12CCC(c1ccccc1)CC2	96019313	CIBDOLJYWLJGRA-UHFFFAOYSA-N	392.499	4.954	0	3	GJAF	
COc1cc2c(C(=O)c3ccc(O)cc3)nccc2cc1OCc1ccccc1	27556639	WCUYLCITKRJRIP-UHFFFAOYSA-N	385.419	4.759	0	1	GJAF	
CCOC(=O)C1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1	28878425	AZDUCQAJTYHBKO-UHFFFAOYSA-N	396.918	4.918	0	1	GJAF	
O=C(Nc1nc(-c2cccc(F)c2)cs1)c1ccc(Nc2ccncn2)cc1	28952517	PYZJDSGXFKIDID-UHFFFAOYSA-N	391.431	4.735	0	1	GJAF	
CCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21	33817947	HVWVEBJNUHGACI-UHFFFAOYSA-N	376.239	4.617	0	1	GJAF	
CCC(CC)c1nc2c(NCc3cccc(F)c3)ncnc2n1C[C@@H]1CCCO1	82184679	KGUWKFQOCWKOSG-SFHVURJKSA-N	397.498	4.660	0	1	GJAF	
C[C@@H]1CCCC[C@@H]1Oc1cc(Cc2ccccc2)[nH]c(=O)c1Br	95587239	PRACLXQGVHQKOY-CJNGLKHVSA-N	376.294	4.686	0	1	GJAF	
COc1cccc(O)c1C[C@@H](C(=O)N1C[C@@H](C)C[C@@H](C)C1)c1ccc(C)cc1	95595954	TVUBNGZGFXPVBV-WSTZPKSXSA-N	381.516	4.540	0	1	GJAF	
O=C(O)c1ccccc1SCc1cc2ccccc2n(-c2ccccc2)c1=O	104966069	ZLWNNMPOKHRHLO-UHFFFAOYSA-N	387.460	4.981	0	1	GJAF	
CCO[P@@](=O)(CC)c1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1	169346804	FULJYHFEQCLTOG-NDEPHWFRSA-N	397.415	4.856	0	1	GJAF	
CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C3(C)CC3)cc2F)n1	205159128	IMYNKVGASYVFPQ-KBXCAEBGSA-N	398.482	4.822	0	1	GJAF	
Ic1ccc2nc([C@H]3Cc4ccccc4S3)[nH]c2c1	587042858	NOGYJQCMTNFJSU-CQSZACIVSA-N	378.238	4.557	0	1	GJAF	
Cc1cc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2cc1Br	587075658	GMTYPWXWKDTPBF-MRXNPFEDSA-N	390.668	4.904	0	1	GJAF	
C[C@]1(COCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587354469	UTBAMMFTYHBNNP-ISKFKSNPSA-N	392.426	4.866	0	1	GJAF	
C[C@]1(c2ccc(C=O)s2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587373246	HTLAANBTZMBFHV-TZIWHRDSSA-N	382.412	4.680	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(F)ccc(Br)c1Cl)O2	587381298	GPNKBOZNWHDWSG-CYBMUJFWSA-N	384.632	4.839	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@](c1ccncc1)(c1cc(F)ccc1F)CC2=O	587466745	NVOHUTCDMXZHPJ-HSZRJFAPSA-N	395.405	4.927	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1cc(C(=O)c3ccccc3)cn1C)CC2=O	587471750	TYXHQSKSGKNLHO-QFIPXVFZSA-N	389.451	4.621	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccccc1OC1CCOCC1)CC2=O	587486388	KQTUNDOCKXUCLM-QFIPXVFZSA-N	382.456	4.609	0	1	GJAF	
O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1c2ccc(Cl)c1Cl	587497686	FRCHTADBZUQRKJ-HXUWFJFHSA-N	388.250	4.685	0	1	GJAF	
COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1Cl	587541573	FVBBUQSRNVPVCP-NQIIRXRSSA-N	382.799	4.757	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(N)cc2)(C(C)(C)C)N1	587747764	RXQNWCZKPXFSNV-MPBGBICISA-N	391.328	4.994	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn(C3CCCC3)c2)N1	587762365	YBGSHWDTMTZTEH-BBATYDOGSA-N	378.289	4.523	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CCc2ccc3c(c2)CCO3)N1	587833049	FBYVATNBUKYZBO-YVEFUNNKSA-N	390.296	4.731	0	1	GJAF	
CCOC(=O)c1ccc(-n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1	587862951	MQKBFZHIYIZRJY-UHFFFAOYSA-N	390.361	4.743	0	1	GJAF	
COc1cccc2c1OCC([C@]1(C)NCCc3c(Cl)cc(Cl)cc31)=C2	963126174	VGWQKWMKADOJIY-FQEVSTJZSA-N	376.283	4.839	0	1	GJAF	
O=C1Nc2cc(Cl)ccc2C1=Cc1c(-c2ccccn2)nc2sccn12	1857624383	OPDZERRVCATQRQ-UHFFFAOYSA-N	378.844	4.604	0	1	GJAF	
CN[C@@H](C)Cc1cc(O)c(-c2c(C)cc(OC)c3c(OC)cccc23)c(OC)c1	1911582902	ITNNINRKONKMEW-HNNXBMFYSA-N	395.499	4.697	0	1	GJAF	
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(S(C)(=O)=O)ccc21	3993656	RISBSIZJBWBMEB-UGSOOPFHSA-N	384.328	4.583	0	1	GJAF	
C[S@](=O)c1ccccc1-c1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1	8536378	ITRSTUNWYQNBEQ-HHHXNRCGSA-N	377.444	4.682	0	1	GJAF	
O=C(O)CCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)cc1=O	13470390	TVVNFGFWBSOWDN-UHFFFAOYSA-N	376.456	4.612	0	1	GJAF	
CO[C@]1(C)c2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2C[C@@H]1F	28572153	DVYAAFOTYKFVJB-GXTWGEPZSA-N	383.172	4.954	0	1	GJAF	
O=C1c2ccccc2SCN1CCCNc1ccnc2cc(Cl)ccc12	35091135	LCWKLGKVWAOBSL-UHFFFAOYSA-N	383.904	4.896	0	1	GJAF	
CC(C)(Sc1nc2cc(Cl)cnc2n1Cc1ccc(Cl)cc1)C(=O)O	40640208	JRMWVNCFWMNRFO-UHFFFAOYSA-N	396.299	4.742	0	1	GJAF	
CCOC(=O)c1c(Cc2cccc(OC)c2)[nH]c2c1cc(O)c1ccccc12	40937658	SWHYAZMYXGCWNU-UHFFFAOYSA-N	375.424	4.803	0	1	GJAF	
CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCC3CC3)nc2-c2ccc(F)cc2)C1	82139607	HFPRJZYRMRXZNK-HOTGVXAUSA-N	396.510	4.755	0	1	GJAF	
Oc1ccccc1SC[C@@H](O)CN(Cc1ccccc1)Cc1ccccc1	84690431	LWGQMHXLOAIVHZ-NRFANRHFSA-N	379.525	4.548	0	1	GJAF	
C[C@H]1CCCN1[C@@H]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1	96929229	HRBZUPUFDRNIMJ-HRAATJIYSA-N	383.923	4.655	0	1	GJAF	
COc1ccccc1[C@H](Cc1ccccc1)N1CCN(C2CCCCC2)CC1	169317900	JSIQFKZAGIUOKZ-DEOSSOPVSA-N	378.560	4.929	0	1	GJAF	
CN(C)CCCNc1ncnc2cc(-c3ccc(C(F)(F)F)cc3)sc12	473089733	SWLPEWFKWLJVDC-UHFFFAOYSA-N	380.439	4.741	0	1	GJAF	
c1ccc2c3c([nH]c2c1)[C@@H](C1CCCCC1)N[C@@H](c1ncc(-c2cnccn2)[nH]1)C3	473127570	WWPQWDGLQMWIGF-DENIHFKCSA-N	398.514	4.856	0	1	GJAF	
CC[C@@]1(C)C[C@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1	586886021	AXMXFNQZBYWABM-DJJJIMSYSA-N	389.908	4.921	0	1	GJAF	
Clc1ccc(Br)nc1-c1nc2ccc(Br)cc2[nH]1	587005309	SHKSYVIZWJUILX-UHFFFAOYSA-N	387.462	4.803	0	1	GJAF	
CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(C)c(C)c2[nH]1	587114163	WYARDQQJWQAYCY-LJQANCHMSA-N	375.394	4.598	0	1	GJAF	
COC(=O)c1ccc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c2c1OC	587144815	BNFDNMJMJBMTBO-UHFFFAOYSA-N	390.414	4.755	0	1	GJAF	
CC(C)[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587336241	JSGFKJHXKHJGSO-GMAHTHKFSA-N	377.415	4.837	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](C[C@H](NC(=O)OC(C)(C)C)c1ccccc1)O2	587388361	BCUVDZZCJCXMSD-LPHOPBHVSA-N	396.487	4.567	0	1	GJAF	
COc1cc2c3c(c1)O[C@@]1(CCCC[C@@H]1c1ccc(OC)c(F)c1)[C@@H](C2)C3=O	587428148	XGKDEAUPJHDJCE-SAHWJRBASA-N	382.431	4.687	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@](c1cccc(Cl)c1)(C1CCNCC1)CC2=O	587460924	JIJHBNXALZYLII-HSZRJFAPSA-N	399.918	4.858	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(F)c(Br)c1)CC2=O	587465803	HPXHVDQFOYGRGH-KRWDZBQOSA-N	379.225	4.953	0	1	GJAF	
CN(C)CCCOc1ccccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587509597	ZTYNZAJYLVVASU-QHCPKHFHSA-N	379.500	4.602	0	1	GJAF	
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)[C@H]2C1	587518450	INOUCXLIRGGKHU-TVVUZDRGSA-N	397.515	4.546	0	1	GJAF	
Cc1[nH]c2ccc(O)cc2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587588360	KANAFZQRJUHNAV-NZQKXSOJSA-N	387.391	4.590	0	1	GJAF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1[C@@H](C)NC(=O)OC(C)(C)C	587622715	FPKZFXPFRWLARN-SECBINFHSA-N	393.285	4.701	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)cc(C(=O)O)c2)N1	587704488	UYSSCVLUSMSJDT-BCTVWOGZSA-N	398.659	4.563	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(O)c3ccoc3c2)N1	587828548	OGSPTORDLAZDLP-DYBLOJMWSA-N	376.225	4.664	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCSc3ccccc32)N1	587859594	XMLZMBQSWIBSJU-ZMZPIMSZSA-N	378.310	4.862	0	1	GJAF	
O=C(O)CSC[C@@]1(c2ccccc2)NCCc2cc(-c3ccccc3)ccc21	962660483	CRPASTFMMSZXQX-DEOSSOPVSA-N	389.520	4.561	0	1	GJAF	
CC(C)CCN1C(=O)[C@@]2(NCCc3cc(Cl)ccc32)c2cc(Cl)ccc21	963390853	NPWQNOFKWQQGHQ-NRFANRHFSA-N	389.326	4.775	0	1	GJAF	
COc1cc(/C=C/c2ccccc2)c(C(=O)O)c(OC(C)=O)c1CC=C(C)C	1857567555	HMSIDTZZJPURQA-VAWYXSNFSA-N	380.440	4.998	0	1	GJAF	
CC(C)[C@H]1CC(=O)c2nnn(-c3cc(F)c(-c4ccccc4F)c(F)c3)c2C1	1911577106	CKUYTADQKNEGIH-GFCCVEGCSA-N	385.389	4.753	0	1	GJAF	
CCCC(C)=C[C@H](C)C(=O)[C@H](C)[C@@H]1O[C@H]([C@H](C)C(=O)CC)[C@H](C)[C@@H](O)[C@H]1C	2356793791	HNQNOHPGHHULEM-CWAANDKJSA-N	380.569	4.590	0	1	GJAF	
Cc1cc(C2=C[C@](C)(c3cc(C)oc3C)Nc3nc(C(F)(F)F)nn32)c(C)o1	13124417	PMGFQTCDUXDWMI-GOSISDBHSA-N	392.381	4.947	0	3	GJAF	
CC(C)(CO)CNC(=O)c1c(C(C)(C)C)noc1-c1cccc2ccccc12	775863	QELLHUAUULGQRK-UHFFFAOYSA-N	380.488	4.541	0	1	GJAF	
Cc1cc(C[C@H]2SC(=O)NC2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1	3964634	KTSOVZUQNVBSCB-GOSISDBHSA-N	385.485	4.819	0	1	GJAF	
CN1CCCc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21	13737851	MEQINWMQUQFRBU-UHFFFAOYSA-N	376.544	4.944	0	1	GJAF	
Cc1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(C)cc4)cc3)cc2)cc1	13837761	IESDAQWVAIEVGU-UHFFFAOYSA-N	394.562	4.760	0	1	GJAF	
COCCC[C@H]1C[C@@]2(C)[C@@H](CC[C@@]23CCC(=O)O3)[C@H]2CCC3=CC(=O)CCC3=C12	26474505	MOPUOFKUMDMHKC-VTGFCRIDSA-N	398.543	4.921	0	1	GJAF	
COC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)[C@H]2[C@@H]1c1ccc(C(C)(C)C)cc1	35607411	IYUZSYMPQWBSIR-RTWAWAEBSA-N	381.516	4.975	0	1	GJAF	
CN(C)CCc1ccc2[nH]c(-c3nc(CCc4ccc(Cl)cc4)no3)cc2c1	40565817	VLIYWZXBOVGBNA-UHFFFAOYSA-N	394.906	4.761	0	1	GJAF	
CN1CCN(Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)CC1	45230756	DLJXWZFZWKSERJ-UHFFFAOYSA-N	382.511	4.644	0	1	GJAF	
CC(C)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1cccc(O)c13	73199630	ACCWAOKNDZJAQS-WBWMCNGVSA-N	398.550	4.880	0	1	GJAF	
COc1cc(Sc2c(-c3ncc[nH]3)[nH]c3ccccc23)cc(OC)c1OC	95593165	JJOSFFPJULJWTR-UHFFFAOYSA-N	381.457	4.735	0	1	GJAF	
COC(=O)[C@@H]1[C@@H]2CC[C@H]3CC[C@H]1/C(=C/c1ccc(-c4ccco4)cc1)CN2C3	100813609	CYPOFYBINIXHML-DNCSGFDUSA-N	377.484	4.623	0	1	GJAF	
CCO[C@H](C)c1nc(C)c(-c2nc3cc(Br)c(C)nc3[nH]2)s1	587014504	MLEGYSTWIAVYCG-SECBINFHSA-N	381.299	4.558	0	1	GJAF	
FC(F)(F)Oc1cc2nc(CSc3nnc(S)s3)[nH]c2cc1Cl	587025197	JDJORFWFLJIDDY-UHFFFAOYSA-N	398.844	4.547	0	1	GJAF	
FC(F)COc1cccc(-c2nc3cc(SC(F)(F)F)ccc3[nH]2)n1	587123965	LUMBTKPCDDTFGH-UHFFFAOYSA-N	375.322	4.881	0	1	GJAF	
O=C(O)c1cc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2cc1F	587148769	GGPCAEVCTVHNAD-LJQANCHMSA-N	379.366	4.741	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@@H](c1cc(F)cc(Br)c1O)CC2=O	587469137	WUBXCFCFAJKGIX-MRXNPFEDSA-N	395.224	4.658	0	1	GJAF	
Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc2cccnc12	587586981	MOKHCBGRQKFUSO-RDPSFJRHSA-N	383.403	4.952	0	1	GJAF	
CC(=O)Sc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587615610	YVNQROBLEWSUFA-DENIHFKCSA-N	392.432	4.734	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@H]2OCc2ccccc2)N1	587807465	COBNIHODFTUMGA-DUXSXAKTSA-N	390.296	4.697	0	1	GJAF	
CC(=O)[C@H](c1ccccc1)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587813784	PUFSAMJGANYIHH-TVNIXMEMSA-N	390.296	4.710	0	1	GJAF	
CC(C)C[C@@H]1CC(=O)C[C@@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587817969	NXEBMCBABCWLEE-XEKQOVJPSA-N	382.317	4.733	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@]2(c1ccc(Cl)cc1)c1cccnc1	963257611	LPRBGKKWRMHQBH-OAQYLSRUSA-N	385.294	4.835	0	1	GJAF	
CCc1c2cc(Br)ccc2n2cc(Cc3ccccc3)[nH]c(=O)c12	1857647635	HZAVMIHPFRUSSE-UHFFFAOYSA-N	381.273	4.697	0	1	GJAF	
COc1ccc(-c2[nH]c3ccc(C4CCN(C(C)=O)CC4)cc3c2C)cc1OC	1911581679	UPDYWYFZJKAQDZ-UHFFFAOYSA-N	392.499	4.886	0	1	GJAF	
CC=C(C)C(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCC(C)C	2356409527	LKQLGZHMJXGORW-FQEVSTJZSA-N	384.557	4.957	0	1	GJAF	
CCC(=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)CCC[C@@]1(C)C(=O)CCc1ccoc1	2356597859	WRGBXVVSPJQVPJ-VWPQPMDRSA-N	376.493	4.525	0	1	GJAF	
Cc1[nH]c2ccc(-c3nnc(SCC(=O)Nc4ccc(F)cc4)o3)cc2c1C	2911458	NSHDIKUJABUHFX-UHFFFAOYSA-N	396.447	4.705	0	1	GJAF	
COc1ccccc1[C@H]1CN(Cc2c(C)nn(C)c2Cl)Cc2ccccc2O1	11971024	IDJNTUITEYHICQ-OAQYLSRUSA-N	397.906	4.526	0	1	GJAF	
COc1cc(NC(=O)c2ccc(-c3ccccn3)s2)ccc1-c1cnco1	26727920	PTJAGPDLINXJMX-UHFFFAOYSA-N	377.425	4.726	0	1	GJAF	
CCCCN(C)[C@H](c1cccc(O)c1)C(C)(C)C(=O)NCCc1ccccc1	27621726	NMLBEHOEQVRGEY-JOCHJYFZSA-N	382.548	4.550	0	1	GJAF	
CC[C@H]1C(=O)c2c(Cl)c(Cl)c3c(c2[C@H]1c1ccccc1)C[C@@H](C(=O)O)O3	27994256	CWSYFNKRKXSKHZ-WXHSDQCUSA-N	391.250	4.736	0	1	GJAF	
O=C(NCCc1nc(-c2ccc(-c3ccccc3)cc2)c[nH]1)OC1CCCC1	28891225	AQONABBYVOSLDB-UHFFFAOYSA-N	375.472	4.955	0	1	GJAF	
Cc1cc2c(cc1F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2	29553544	HGNYQDNGZCBJJR-UHFFFAOYSA-N	378.407	4.619	0	1	GJAF	
CCOC(=O)c1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)o1	64672584	KRJRCFXYZBUBRL-UHFFFAOYSA-N	379.441	4.740	0	1	GJAF	
O[C@H](CSc1ccccc1F)CN(Cc1ccccc1)Cc1ccccc1	84710468	AJDCFYXFMWJDPK-NRFANRHFSA-N	381.516	4.981	0	1	GJAF	
O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3ccccc3F)cc2N1	101150489	KQAQQTRQYSXKHD-UHFFFAOYSA-N	397.413	4.536	0	1	GJAF	
CC(C)=C1[C@@H]2CC[C@@H]1[C@@H]1C(=O)N(c3nc(-c4ccc(F)cc4)c(C)s3)C(=O)[C@H]12	102829713	MXZBUTLPJRKJDV-LAQRGFTBSA-N	396.487	4.739	0	1	GJAF	
COC(=O)[C@@H]1c2c(n(C)c3ccccc23)[C@H]2[C@@H]1c1ccccc1[C@@H](OC)[C@@H]2C	169342248	WTPSPZIZXKPPLJ-AXYKWIPNSA-N	375.468	4.653	0	1	GJAF	
C[C@]12CC[C@@H](OS(=O)(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(F)F	473088611	IUJVLXZWUNWSJF-VKXCEXFMSA-N	392.508	4.852	0	1	GJAF	
COc1cc2nc(/C=C/c3ccc(Br)c(OC)c3)[nH]c2cc1F	586978133	XXOUKDAKKRCICB-GQCTYLIASA-N	377.213	4.652	0	1	GJAF	
Cc1nc(Br)sc1-c1nc2ccc(F)c(Br)c2[nH]1	587011220	MKVLMZDBUNIEQE-UHFFFAOYSA-N	391.063	4.659	0	1	GJAF	
Fc1c(Br)cc2nc(-c3ncoc3CCC(F)(F)F)[nH]c2c1F	587091640	GWLBLRNCFOVMCF-UHFFFAOYSA-N	396.113	4.754	0	1	GJAF	
Cc1ccc2c3c(c4c(nc13)C[C@H](c1nccn1C)CC4)-c1ccccc1C2=O	587096464	BPVHCDNJWIUTTC-OAHLLOKOSA-N	379.463	4.761	0	1	GJAF	
Fc1cncc(Cl)c1Cc1nc2cc(Br)cc(Cl)c2[nH]1	587176064	LEPMVGYSJMPOPX-UHFFFAOYSA-N	375.028	4.757	0	1	GJAF	
O=C1c2ccc(O)cc2O[C@]2(CCCc3ccncc32)[C@H]1c1ccc(F)cc1	587348156	QQPSSQVNXMPJKR-GMAHTHKFSA-N	375.399	4.517	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](COCc1ccccc1)(c1ccc(F)cc1)O2	587383491	CJPKQAXBKGQACC-XMMPIXPASA-N	391.442	4.794	0	1	GJAF	
COc1cc2c3c(c1)O[C@@](C)(c1ccccc1CCC(F)(F)F)[C@@H](C2)C3=O	587421616	QHSOXHVCNJNFBD-JXFKEZNVSA-N	376.374	4.853	0	1	GJAF	
CC[C@]1(c2ccc(Br)cc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587426420	NJTIBFGGTMSIMS-AUUYWEPGSA-N	391.236	4.650	0	1	GJAF	
COc1cc2c3c(c1)O[C@]1(CCC[C@@H]1c1ccc(OC(C)C)cc1)[C@@H](C2)C3=O	587439149	JSPNWOIZYLVWQN-NMMYMHLASA-N	378.468	4.936	0	1	GJAF	
CCCc1c(O)ccc2c1O[C@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2=O	587468293	DTKQAWMNSVYVBF-LPHOPBHVSA-N	391.508	4.618	0	1	GJAF	
O=C(O)CCC[C@]1(c2ccc(Cl)cn2)CC(=O)c2ccc3c(c2O1)CCCC3	587498653	JNGJYZCULFUMMO-JOCHJYFZSA-N	399.874	4.729	0	1	GJAF	
CC(C)n1nc(C2CC2)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587579524	DNGOVUKOJZRCMS-NFBKMPQASA-N	390.439	4.750	0	1	GJAF	
CC(C)(C)c1nc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cs1	587615109	VUCNYMMKMZYLKT-APWZRJJASA-N	381.453	4.849	0	1	GJAF	
COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl	587699487	XFFHYKPEUWBHDY-XLFHBGCDSA-N	384.676	4.874	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)ccnc2Cl)N1	587701352	BDRHODOPVLLRJM-JKYUHCHBSA-N	390.083	4.914	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OC(F)F)N1	587718119	MVKIMUNMFWGYFL-FVMDXXJSSA-N	386.211	4.813	0	1	GJAF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2nc3cc(F)ccc3s2)N1	587734442	RMBPJFFUOIODIL-PWJLMRLQSA-N	395.272	4.961	0	1	GJAF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ncccn3)cc2)N1	587774097	LHPDFKVMRKXEEY-BUXKBTBVSA-N	398.279	4.669	0	1	GJAF	
COC(=O)c1cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c(F)c1Nc1ccccc1	587966839	HAMMVKSMPGSNPC-GZBFAFLISA-N	377.419	4.912	0	1	GJAF	
Cc1cc2c(cc1F)[C@@](CC(C)(C)C(=O)O)(c1ccc(Cl)c(C)c1)NCC2	962096007	ZFWQEXRRHPLMJO-JOCHJYFZSA-N	389.898	4.986	0	1	GJAF	
CC1C[C@@H]2CC3(C[C@H]2C1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc13	963192071	YGOCPHDLNWGAAX-OMJSCKGBSA-N	387.829	4.609	0	1	GJAF	
COc1ccc(C(C)C)cc1-c1cccc([C@H](CC(=O)O)c2nnc(C)o2)c1	1772586931	RANOEZSXOGUFFY-IBGZPJMESA-N	380.444	4.784	0	1	GJAF	
CC(C)=C[C@H]1Cc2c(ccc3c(Cc4c(O)c(C)c(C)oc4=O)cccc23)O1	1857578855	SFXAJMQGJONANJ-KRWDZBQOSA-N	376.452	4.976	0	1	GJAF	
CCc1ccc2c(C(=O)Nc3c(Cl)cncc3Cl)ccc(OC)c2n1	13442845	PYEOZIHIJFSCOO-UHFFFAOYSA-N	376.243	4.760	0	1	GJAF	
O=C(O)CCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1	13864229	JTBRNLMYWCCGGL-UHFFFAOYSA-N	396.439	4.970	0	1	GJAF	
O=C(O)/C(=C/c1ccc(-c2ccccc2Cl)s1)NC(=O)c1ccccc1	28522792	JXDCHRWQOSUZPA-ATVHPVEESA-N	383.856	4.924	0	1	GJAF	
CC(C)CN1C(=O)CS[C@H]1c1cccnc1-c1ccc(Br)cc1	28819678	DEGFUTRLIMZBDX-SFHVURJKSA-N	391.334	4.741	0	1	GJAF	
COc1ccc(CCNC(=S)Nc2ccccc2Cl)cc1Br	33609349	VXUICTSALVZZPV-UHFFFAOYSA-N	399.741	4.640	0	1	GJAF	
CCOP(=O)(OCC)[C@@H](CCN(O)C=O)c1ccc(Cl)c(Cl)c1	35049458	BFXYWUOEXNZNLO-AWEZNQCLSA-N	384.196	4.538	0	1	GJAF	
COc1cc(Nc2nccc3[nH]c(-c4cccc(F)c4)nc23)cc(OC)c1OC	82081778	UXUMIAUYRGMDCU-UHFFFAOYSA-N	394.406	4.533	0	1	GJAF	
O[C@@H]1Cc2ccccc2C12CCN(Cc1ccc3[nH]c4ccccc4c3c1)CC2	82158344	YFFSPSDGYBLKMB-RUZDIDTESA-N	382.507	4.772	0	1	GJAF	
CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3C)nc2c1	84688065	UQCBLTGPBKOQCM-UHFFFAOYSA-N	376.481	4.999	0	1	GJAF	
NC(=O)Cn1ccc2cc(-c3ccc4oc(NC5CCCCC5)nc4c3)ccc21	140453491	OTGUYVHQMJCOLX-UHFFFAOYSA-N	388.471	4.679	0	1	GJAF	
Cc1nc(N[C@@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2cccc(O)c2)n1	141854852	RNADMZJUPPSEGX-HNNXBMFYSA-N	385.471	4.731	0	1	GJAF	
COc1cc2nc(N3C[C@@H](C)C[C@@H](C)C3)nc(Nc3ccccc3)c2cc1OC	149519072	VJSOQXWFWGCYGN-IYBDPMFKSA-N	392.503	4.873	0	1	GJAF	
Cc1c(Sc2cccc(C(=O)O)n2)c2ccc(Cl)cc2n1-c1cnn(C)c1	206108525	HEAMPEAZFMWFJG-UHFFFAOYSA-N	398.875	4.570	0	1	GJAF	
CC(C)(C)[C@@H]1CC=C(c2ccc3c(c2)C(=O)N(Cc2ncccn2)CCO3)CC1	206185866	GKCGYWBQEMHUJS-LJQANCHMSA-N	391.515	4.741	0	1	GJAF	
CCc1cc(Br)cc2c3c([nH]c12)[C@](CC)(CCC(=O)O)OCC3	474609333	PODPOQZHGPVNMM-SFHVURJKSA-N	380.282	4.536	0	1	GJAF	
CCCCc1cc(=O)oc2cc(OCc3nc4ccc(F)c(F)c4[nH]3)ccc12	586917748	FXPLJSJBHZQKFH-UHFFFAOYSA-N	384.382	4.869	0	1	GJAF	
Cc1cc(Cl)ccc1OCCCc1nc2ccc(Br)nc2[nH]1	587065875	BLBJQBUOSXIVNS-UHFFFAOYSA-N	380.673	4.694	0	1	GJAF	
FC(F)(F)c1ccc2ncc(-c3nc4cncc(Br)c4[nH]3)cc2c1	587112574	OGMUGAGGMBLPFU-UHFFFAOYSA-N	393.166	4.954	0	1	GJAF	
C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(OCCN(C)C)cc2[nH]1	587112987	ITUAESBDACOSTR-CQSZACIVSA-N	391.437	4.868	0	1	GJAF	
O=Cc1ccc(-c2cc(F)ccc2-c2nc3nc(C(F)(F)F)ncc3[nH]2)cc1	587157660	CVKXFOBDXIOURM-UHFFFAOYSA-N	386.308	4.657	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(Br)cc3cc[nH]c13)O2	587370259	DCRNISIIHXVROS-IBGZPJMESA-N	385.261	4.702	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc3ncc(Br)cc3c1)O2	587374876	ZRXKRZIMQAOORY-HXUWFJFHSA-N	397.272	4.769	0	1	GJAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)c(OCc3ccccn3)c(C)c1)O2	587394234	RHBIKQPBVCCQCD-QFIPXVFZSA-N	388.467	4.875	0	1	GJAF	
COc1cccc2c1[C@]1(C=C(c3ccccc3)O2)CC(=O)c2cc(C)cc(N)c2O1	587407469	IMRNPALEPORCNC-RUZDIDTESA-N	399.446	4.880	0	1	GJAF	
CC(C)[C@H](CNC(=O)OC(C)(C)C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587511336	JXYZPQIBDMNSQF-ICSRJNTNSA-N	387.520	4.696	0	1	GJAF	
Cc1nn(C)c(Oc2cccnc2)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587516991	YTVNNUMAAFQJCJ-HXUWFJFHSA-N	389.455	4.501	0	1	GJAF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(Cc1ccccc1)C(F)F	587552707	BPIUCLKGFDAOEB-AVRDEDQJSA-N	382.362	4.600	0	1	GJAF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2cc(F)ccc2o1	587571930	SHNJCZXKDKRVKK-KNQAVFIVSA-N	376.339	4.980	0	1	GJAF	
Cc1ccccc1-n1nccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587578875	BPMXSRKOBWMUPV-URXFXBBRSA-N	398.418	4.589	0	1	GJAF	
CCO/C=C/[C@]1(C(F)(F)Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21	587706149	OXBVFKUDZLJPTJ-ZTRNXTCWSA-N	398.650	4.700	0	1	GJAF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnc(C(C)(C)C)c2)N1	587771552	MGYDKBRHFHCMFV-ADLMAVQZSA-N	377.301	4.904	0	1	GJAF	
CCN(CC)c1ncc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)s1	587853163	LBSWDKGITOJVRB-QFYYESIMSA-N	398.345	4.515	0	1	GJAF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=S)Nc1ccccn1	587867208	URRWBZQEWPUIMI-UHFFFAOYSA-N	392.406	4.608	0	1	GJAF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2c(Br)cnc(Cl)c2[nH]1	587931775	SVYBBHWWWHYGDI-BTDLBPIBSA-N	392.684	4.828	0	1	GJAF	
COc1ccc([C@@H](c2ccccc2)c2nc3cncc(Br)c3[nH]2)cc1	587932981	IKIILYAQEMYGRC-GOSISDBHSA-N	394.272	4.909	0	1	GJAF	
Cc1c(C)c(O)n(-c2ccc(Br)cc2OCc2ccccc2)c1O	587941990	WWVOTCSZXLHWPE-UHFFFAOYSA-N	388.261	4.847	0	1	GJAF	
CCc1cccc2c([C@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)c(C(C)(C)C)[nH]c12	962904099	NJBNKNMETAGZFS-RXVVDRJESA-N	394.490	4.855	0	1	GJAF	
Fc1cccc([C@]2(CCC3OCCCO3)c3c(F)cccc3C[C@@H]3CCCN32)c1	963100866	IYXMGFGPKMKZIR-GBXCKJPGSA-N	399.481	4.772	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@@]21CCCC[C@@H]1N1C[C@@H](C)C[C@@H](C)C1	963258145	NYKHNVHBRMAAOX-LVOPSTRXSA-N	376.972	4.610	0	1	GJAF	
COc1ccc(Cl)c2c1CCN[C@]2(CCC(=O)O)c1ccc(C)c(Cl)c1	963269246	GXZNPYUDOYLZKT-HXUWFJFHSA-N	394.298	4.565	0	1	GJAF	
COc1ccc(C(C)(C)C)cc1-c1cccc([C@H](CC(=O)O)c2nnc(C)o2)c1	1772611114	DIAALKGBJIRCNN-IBGZPJMESA-N	394.471	4.958	0	1	GJAF	
COc1cccc(-c2ccc(OC)c([C@H](CC(=O)O)c3ncc(C)s3)c2)c1	1772653336	HQDDFAXNNRSUEO-SFHVURJKSA-N	383.469	4.742	0	1	GJAF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CC3CC3)c2)[nH]1	1857534192	GUMCACBOTLWYCR-UHFFFAOYSA-N	382.464	4.738	0	1	GJAF	
Cc1cc(C(=O)Nc2ccccc2)n(Cc2csc(N3CCCCC3)n2)c1	1857576425	JVCNJUKRETZOEH-UHFFFAOYSA-N	380.517	4.544	0	1	GJAF	
C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356827703	IOOKJGQHLHXYEF-FVOFRGSYSA-N	388.548	4.894	0	1	GJAF