smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)C1=C(O)/C(=C(\O)Nc2ccc(O)c(NS(C)(=O)=O)c2)C(=O)OC1=O	169336165	GGTXEBWIFYBDCD-ACCUITESSA-N	398.349	0.430	50	1	GCGF	
CS(=O)(=O)CCN(CCCl)c1cc(C(N)=O)c([N+](=O)[O-])cc1[N+](=O)[O-]	13761784	NDIQWRQZDCCRCZ-UHFFFAOYSA-N	394.793	0.692	50	1	GCGF	
OC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1CO	1772619587	SDFOIQYLNUOVHD-NXEZZACHSA-N	384.570	0.324	50	1	GCGF	
NNC(=O)c1cn(CC(=O)Nc2c(C(F)(F)F)n[nH]c2-c2ccccc2)nn1	473248226	MHUZTXSYJUMPIQ-UHFFFAOYSA-N	394.317	0.929	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@](O)(CCl)[C@@H]1C=C[C@@H](O)[C@H]21	2356347365	OORDWXOXNJECLZ-FUNNYOGNSA-N	398.839	0.471	50	1	GCGF	
CCOC(=O)[C@@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C	13491219	FSLNENMBNXXATD-HOTGVXAUSA-N	392.456	0.652	50	1	GCGF	
COc1cc2c3c(c1)O[C@]1(C=C4C(=C/C1=N\NC(N)=O)[C@H](O)CN4C)[C@@H](C2)C3=O	587438249	OADBQFKQQFZZKU-UMHGOAJCSA-N	396.403	0.336	50	1	GCGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccn1)B(O)O	195368810	GYLUSHMKVPNQOH-ROUUACIJSA-N	383.257	0.966	50	1	GCGF	
CN(C)S(=O)(=O)c1ccc2nc(CCNC(=O)CBr)[nH]c2c1	586970640	DAOIPDBVPPIQDX-UHFFFAOYSA-N	389.275	0.867	50	1	GCGF	
Cc1cn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](O)[C@H]2Cl)c(=O)[nH]c1=O	5098076	KQBLDEJIAOUMDH-JLNYLFASSA-N	380.784	0.568	50	1	GCGF	
N[C@@H](Cc1c[nH]cn1)C(=O)NNS(=O)(=O)c1ccc(Br)cc1	40914813	WBWBFBBMKVKIEY-NSHDSACASA-N	388.247	0.052	50	1	GCGF	
CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)NNc1ccccc1)C(C)C	169349011	OIAFZXFQHCIAJL-USXIJHARSA-N	389.500	0.869	50	1	GCGF	
O=C(NNC(=O)[C@H]1C(=O)NC(=O)N(c2ccccc2)C1=O)Nc1cccc(O)c1	1772641593	WQQKIBYGOFDYGY-CYBMUJFWSA-N	397.347	0.444	50	1	GCGF	
C[C@@H]1C[C@]23C(=O)[C@H](C)C[C@H](C(C)(C)O)[C@@]4(O)OO[C@@](C)(C=C2C1=O)[C@H](O)[C@H]43	2356584697	PMQKRUBIKDXSCN-QPDUMXHESA-N	380.437	0.904	50	1	GCGF	
CN(C)CCSSCCNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C	618008626	IQJFPOAXTDJXAH-NSHDSACASA-N	394.563	0.814	50	1	GCGF	
CS[C@H]1O[C@@H]([C@@H](NC(=O)c2ncccc2C)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26375753	NAYUDKJHDVHMTE-YKJTXXNJSA-N	390.889	0.286	50	1	GCGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2cccc(NS(N)(=O)=O)c2)C(=O)OC1=O	169316804	WYCOSJIEPGQZMQ-XFFZJAGNSA-N	381.366	0.472	50	1	GCGF	
CC(=O)O[C@@H]1[C@@H](OC(C)=O)O[C@H](OC(C)=O)[C@H](N=C=S)[C@H]1OC(C)=O	169711351	YCFYPHXVOGTBJV-DGTMBMJNSA-N	375.355	0.130	50	1	GCGF	
N[C@@H](Cc1c[nH]cn1)C(=O)NNS(=O)(=O)c1ccc(-c2ccccc2)cc1	40380458	YSNXRBLALXYMBQ-KRWDZBQOSA-N	385.449	0.956	50	1	GCGF	
O=C(NNC(=O)[C@H]1C(=O)NC(=O)N(c2ccccc2)C1=O)Nc1ccc(O)cc1	1772617213	ZTTOWOSMDPPUDW-CYBMUJFWSA-N	397.347	0.444	50	1	GCGF	
C=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@](C)(O)[C@H](Cl)[C@@H]3O[C@]32[C@@]1(C)O	2356713990	YBVQBOQATXINCJ-BADFWAHDSA-N	398.839	0.853	50	1	GCGF	
CS[C@H]1O[C@H]([C@@H](NC(=O)c2cccc(C)n2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26288828	WRIAPXXOVYHNNI-MMXOOCNUSA-N	390.889	0.286	50	1	GCGF	
CC(C)(C)OC(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)NC(=O)c1ccccc1	45320903	UZWVYFSPNLSSJS-MDZDMXLPSA-N	390.396	0.253	50	1	GCGF	
C[C@H]1[C@@H](C)[C@@](C)(O)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@@]1(O)CCl)[C@@H]23	2356469266	GNURZNZKAWCDSY-IECBSAQLSA-N	387.860	0.462	50	1	GCGF	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(C)c(O)c(/C=N/NC(N)=O)c1	1857640663	DZDRUDPYCJGMDZ-XBUYPFFFSA-N	375.385	0.894	50	1	GCGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2cccc(C)n2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O	299804742	WRIAPXXOVYHNNI-ODEJQQHRSA-N	390.889	0.286	50	1	GCGF	
C[C@@H]1O[C@H]2CC=C3C4=C(C(=O)OCC4)[C@@H](O)O[C@@H]3[C@]23C(=O)OCCC3=C1C=O	138211164	DZCDYYFHKCFANT-VQTJZKNGSA-N	388.372	0.493	50	1	GCGF	
CO[C@H]1C[C@@H]2N3Cc4cc5c(cc4[C@@]2([C@H](O)C3)[C@@H](O)[C@@H]1Br)OCO5	84731844	UKJOFTXZBRXKJI-SJRVDFGRSA-N	398.253	0.755	50	1	GCGF	
C=C(C(=O)O[C@@H]1C[C@](C)(C(=C)O)[C@H](C(=C)C=O)[C@@H]2OC(=O)C(=C)[C@H]21)[C@H](O)CO	2356515520	RPJSGQZSJSGWNC-BDCPWUBGSA-N	392.404	0.758	50	1	GCGF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(=O)[C@@](C)(O)CCl)C(=C)[C@H]1C[C@H](O)[C@@]3(CO3)[C@@H]12	85689662	KVWUFADJGWPONX-IZVBVRAQSA-N	398.839	0.712	50	1	GCGF	
Cc1nc[nH]c1-c1nc2ccc(C(=O)NN)cn2c1NCCN1CCOCC1	1857609366	BLTZFQNGQXPHKH-UHFFFAOYSA-N	384.444	0.380	50	1	GCGF	
C[C@@H]1CC[C@]23CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@]12C(C=O)=CC3(C)C	2356307563	CPNJZUTZDMXCTF-CWZPANDKSA-N	396.480	0.533	50	1	GCGF	
NC(=O)N/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5	100675970	UBLSCNUJVVIEQF-CICAKQNOSA-N	398.463	0.981	50	1	GCGF	in-vivo
NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(F)cc1	1857769242	GUEYQPYRZAOWQL-UHFFFAOYSA-N	376.373	0.324	50	1	GCGF	
COC1=CC=C/C(=C\NNC(=O)CNC(=O)c2ccc3c(c2)OCCO3)C1=O	13123289	GILMFDSRARIJMH-JLHYYAGUSA-N	385.376	0.362	50	3	GCGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2ccc(NS(N)(=O)=O)cc2)C(=O)OC1=O	169316805	HLIUJBFASAGUDJ-XFFZJAGNSA-N	381.366	0.472	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C=CC)CC(=C)[C@@H]1[C@H](O)[C@H](O)[C@@](O)(CCl)[C@H]21	2356660801	MXPFAXGUADJXPL-ABJNZBKNSA-N	398.839	0.470	50	1	GCGF	
NNC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(F)cc1	103248241	GCUBRELAXSZALZ-UHFFFAOYSA-N	375.385	0.929	50	1	GCGF	
CC(=O)OCC1=C(C(=O)c2ccccc2)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1	13601846	OREAVLNSEZEURL-BLLLJJGKSA-N	383.809	0.891	50	1	GCGF	
O=C(CSCC(=O)NN/C=C1\C=CC=CC1=O)NN/C=C1\C=CC=CC1=O	103916769	YEWNKNJPSLEPJW-UTLPMFLDSA-N	386.433	0.119	50	3	GCGF	
O=C1C=CC(=CNNC(=O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C=C1	13122038	HHLINPKKBVGQLI-UHFFFAOYSA-N	378.366	0.073	50	3	GCGF	
O=C(NNC(=O)[C@@H]1C(=O)NC(=O)N(c2ccccc2)C1=O)Nc1cccc(O)c1	1772641594	WQQKIBYGOFDYGY-ZDUSSCGKSA-N	397.347	0.444	50	1	GCGF	
C[C@@](O)(CI)CCO[P@@](=O)(O)OP(=O)(O)O	13491767	IOIWLRQDYYHXOR-YFKPBYRVSA-N	390.003	0.789	50	1	GCGF	
CO[C@@H]1[C@H](OC(=O)NCCCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@@]1(C)CO1	26828246	JVWDCTDPBUVBHW-RQMZHTQNSA-N	395.836	0.364	50	1	GCGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2cccc(NC(=O)[C@@H](O)CO)c2)C(=O)OC1=O	149851985	CWJPRBJIPLABSB-OEMOTLHWSA-N	390.348	0.149	50	1	GCGF	
CC(=O)OCC1=C(C(=O)Cc2ccccc2)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1	13601835	DGGLENRXEKRYJO-WMLDXEAASA-N	397.836	0.820	50	1	GCGF	
COc1cc(B(O)O)cc(OC)c1[C@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21	962894428	JFNGQCLCSMDXTJ-GUYCJALGSA-N	375.161	0.211	50	1	GCGF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)C[C@H](Cl)[C@H]2O	1772576635	KPTODGDKYZRHBL-JVOXBZFCSA-N	398.883	0.593	50	1	GCGF	
C[C@](O)(CI)CCO[P@@](=O)(O)OP(=O)(O)O	13491768	IOIWLRQDYYHXOR-RXMQYKEDSA-N	390.003	0.789	50	1	GCGF	
COC1=CC(=O)[C@]2([C@@H](Cl)C[C@@]34NCC[C@]32CC(=O)C(OC)=C4OC)[C@@H]1O	70454744	SBALNGLYQFMKPR-XKLXXKPTSA-N	383.828	0.654	50	1	GCGF	biogenic,in-vitro
COC1=CC=C/C(=C\NNC(=O)CNC(=O)/C=C\c2ccccc2OC)C1=O	15934016	RNGZUXKGTXTBFN-WTPCJXRQSA-N	383.404	0.999	50	3	GCGF	
CC(C)N(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1	170114923	MBPIOWHYJVTSDB-KRWDZBQOSA-N	377.294	0.482	50	1	GCGF	
C=C(C)C(=O)O[C@@H]1C=C(C=O)[C@H](OC)CC[C@]2(CO2)[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]12	2356652307	WLGGLMVIYKSIAM-OOBKVVHMSA-N	392.404	0.636	50	1	GCGF	
C[C@H](O)c1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@H](O)[C@H](Cl)[C@]2(C)[C@@H]13	2356333177	OLUOMENZEVFNLN-FEMKNYODSA-N	384.812	0.398	50	1	GCGF	
O=C(NNC(=O)[C@@H]1C(=O)NC(=O)N(c2ccccc2)C1=O)Nc1ccc(O)cc1	1772617214	ZTTOWOSMDPPUDW-ZDUSSCGKSA-N	397.347	0.444	50	1	GCGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2ccc(NS(C)(=O)=O)cc2)C(=O)OC1=O	169336510	WKXKBXFUYNQBIT-ACCUITESSA-N	382.350	0.724	50	1	GCGF	
Cc1c(O)ccc2c1[C@@]1(C=NN(C)C(=O)[C@H]1Br)N[C@H](C(=O)O)C2	963489829	HZHJLJIJGBXWJX-TURKWSHLSA-N	382.214	0.716	50	1	GCGF	
O=c1[nH]cc([C@H](CI)OCCBr)c(=O)[nH]1	58568649	JOFAODXIRVGEBG-LURJTMIESA-N	388.987	0.951	50	1	GCGF	
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NN)CC(C)C	13489856	UQQMFHHUUGVIPE-DYVFJYSZSA-N	387.484	0.984	50	1	GCGF	
COc1ccc2c(c1)N(C)C(=O)[C@@]21C[C@H]2N[C@@H]1C[C@H]1C(C=O)=C(C)OC[C@]12O	95912014	OLVSVPOPXGQLBV-XEOJFFABSA-N	384.432	0.894	50	1	GCGF	biogenic,in-vitro
CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O	58468626	LTADUMNYSBGUFU-KKUMJFAQSA-N	385.461	0.384	50	1	GCGF	
CN(Cc1nc2ccc(C(=O)NN)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929130	QCKULEUDXKQBIW-UHFFFAOYSA-N	384.421	0.859	50	1	GCGF	
O=C(NNC(=O)[C@@H]1C(=O)NC(=O)N(c2ccccc2)C1=O)Nc1ccccc1	1772636367	FYQFTPXLQIQQSE-ZDUSSCGKSA-N	381.348	0.739	50	1	GCGF	
C[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](C)[C@@H]2O)C(=O)O[C@]1(C)C(Cl)Cl	222803283	RREHSYIRMHYJHY-RQGKCFPDSA-N	381.256	0.767	50	1	GCGF	in-vitro
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C)c(O)c(/C=N/NC(N)=O)c1	1857640662	DZDRUDPYCJGMDZ-KUJOXMSCSA-N	375.385	0.894	50	1	GCGF	
Cn1c(=O)c2c(ncn2CCCC(=O)N/N=C/c2ccccc2O)n(C)c1=O	1857753502	WIMUYBJUGFQEPN-KEBDBYFISA-N	384.396	0.070	50	1	GCGF	
C[C@@H]1[C@@H](C)[C@](O)(CCl)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23	238756152	PQVSFJDPIWTHNX-VLECJSKMSA-N	387.860	0.462	50	1	GCGF	
CC(C)C[C@H](NC(=O)C[C@@H](NC(=O)c1cnccn1)c1ccccc1)B(O)O	195255354	MCYRZMUJTLECPS-WBVHZDCISA-N	384.245	0.881	50	1	GCGF	
C[C@H]1C=C2OC(N)=C(C#N)[C@]3(C(=O)N(CC(=O)O)c4ccccc43)[C@@H]2C(=O)O1	169357424	WXHIFTRXWSUHAF-UGLVKQKRSA-N	381.344	0.525	50	1	GCGF	
C/C(=N\NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c(=N)[nH]1)c1ccccc1	1857581388	DPLMSZXNZDXGHI-SRZZPIQSSA-N	399.436	0.481	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C=C(C=O)[C@@H]1CC[C@](O)(CO)[C@@H]12	2356593800	XBBMPUVWLQVMGN-ZYABLZSBSA-N	376.405	0.851	50	1	GCGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2ncccc2C)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@@H]1O	299808125	NAYUDKJHDVHMTE-XENHGBDPSA-N	390.889	0.286	50	1	GCGF	
CCN(CC)Cc1c(C(=O)N/N=C\c2cccs2)nnn1-c1nonc1N	4480407	YGHQEONYUFHGJI-IUXPMGMMSA-N	389.445	0.900	50	1	GCGF	
CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=C=S	169711350	YCFYPHXVOGTBJV-RGDJUOJXSA-N	375.355	0.130	50	1	GCGF	
COC(=O)[C@@H](NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C	13491218	DGRSHIJYVOGWDO-GJZGRUSLSA-N	378.429	0.262	50	1	GCGF	
CC(=O)NNC[C@H]1CN(c2ccc(OCCN3CCOCC3)c(F)c2)C(=O)O1	27411766	KNAQYECQZVIEQV-HNNXBMFYSA-N	396.419	0.503	50	1	GCGF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NN	13802627	GPGJLGSHJTYQOI-OALUTQOASA-N	382.464	0.822	50	1	GCGF	
CCN(CC)Cc1c(C(=O)N/N=C\c2ccc(C)o2)nnn1-c1nonc1N	15895407	ZQKAUULIQNKFDP-LSCVHKIXSA-N	387.404	0.740	50	1	GCGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCBr)[C@@H](O)[C@H]1O	13823947	XISKJGIKACZSCK-WOUKDFQISA-N	390.263	0.156	50	1	GCGF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCCBr)[C@@H](O)[C@@H]1O	26578090	XISKJGIKACZSCK-CIPNSKCISA-N	390.263	0.156	50	1	GCGF	
NNC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1	29472745	LCZGRCVLBAJJTA-OAHLLOKOSA-N	375.425	0.464	50	1	GCGF	
CCOc1ccccc1OC1=CNN/C1=C1\C=CC(OCC(=O)NN)=CC1=O	103657564	CMQMPYITTJAHEF-CPNJWEJPSA-N	384.392	0.697	50	3	GCGF	
N[C@H](Cc1ccc(OOc2cc(C[C@@H](N)C(=O)O)ccc2O)c(O)c1)C(=O)O	238751129	AFLLJLIMCFMEGM-VXGBXAGGSA-N	392.364	0.379	50	1	GCGF	
Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	299829301	LHWDKMHEPGNLOH-UHFFFAOYSA-N	384.439	0.657	50	1	GCGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(C)(=O)=O)B(O)O	195095035	KTUGJQPPFDFENR-HOTGVXAUSA-N	395.290	0.171	50	1	GCGF	
C=C1C[C@H](OC(=O)[C@@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@@]21CO1	5534681	RFRUYYQMUJRBAN-FWZIYDMOSA-N	398.839	0.712	50	1	GCGF	biogenic
COc1ccc(/C=N/NC(=O)Cn2nc(C)n(/N=C/c3ccncc3)c2=O)cc1	103195278	GTTXTLNKRSBJMA-XHQRYOPUSA-N	393.407	0.789	50	1	GCGF	
CC1=CC[C@]2(O)[C@@]3(C)CC[C@@]4(C)[C@](O)(C(C)C)C[C@@]3(O)[C@@]4(O)[C@]2(OO)C1=O	2356371156	WRSNQJFWCSMEBR-GTJKDEEZSA-N	382.453	0.938	50	1	GCGF	
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1(C)C	26167286	KRMNZEOFVBCGGY-OYNCUSHFSA-N	381.834	0.428	50	1	GCGF	
COc1cc2c3c(c1)O[C@]1(C=C4C(=CC1=NNC(N)=O)[C@@H](O)CN4C)[C@@H](C2)C3=O	587438248	OADBQFKQQFZZKU-TVSHIAKJSA-N	396.403	0.336	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=C)[C@@H](O)CO)C[C@](C)(C(=C)O)[C@@H]2C(=C)C=O	2356515523	RPJSGQZSJSGWNC-SQPDSBPRSA-N	392.404	0.758	50	1	GCGF	
N#CC1=C2CCCN2[C@@](O)(N2CCOCC2)[C@@H]1/N=C/NNC(=O)c1ccccc1	169301795	WHIMQEQLQWEQHE-QUCCMNQESA-N	396.451	0.183	50	1	GCGF	
CS[C@@H]1O[C@H]([C@@H](NC(=O)c2cccc(C)n2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26288823	WRIAPXXOVYHNNI-XYXCYBLSSA-N	390.889	0.286	50	1	GCGF	
CN(C)CCSSCCNC(=O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C	618008624	IQJFPOAXTDJXAH-LLVKDONJSA-N	394.563	0.814	50	1	GCGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C3C(=C/C1=N\NC(N)=O)[C@H](O)CN3C)O2	587392489	ALTRRBCCXMYEJQ-BOHJBKDESA-N	383.408	0.436	50	1	GCGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2cccc(C)n2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@@H]1O	299804744	WRIAPXXOVYHNNI-XENHGBDPSA-N	390.889	0.286	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C=C(C=O)[C@@H]1CC[C@](O)(CO)[C@H]12	2356593798	XBBMPUVWLQVMGN-RBGCFLLDSA-N	376.405	0.851	50	1	GCGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2cccc(NC(=O)C(=O)O)c2)C(=O)OC1=O	169336553	WZJBKHVGXSLKJA-ZRDIBKRKSA-N	376.277	0.376	50	1	GCGF	
COc1ccc(/C=N/NC(=O)Cn2nc(Cc3cccs3)n(N)c2=O)cc1	299831549	QOZRHTLXSZNGFE-VXLYETTFSA-N	386.437	0.570	50	1	GCGF	
OB(O)c1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1	1911574622	KBYSKNGRFQCRKR-UHFFFAOYSA-N	376.181	0.954	50	1	GCGF	
CC1=CC[C@]2(O)[C@]3(C)CC[C@@]4(C)[C@@](O)(C(C)C)C[C@]3(O)[C@@]4(O)[C@@]2(OO)C1=O	95910515	WRSNQJFWCSMEBR-MQOFPFBISA-N	382.453	0.938	50	1	GCGF	biogenic,in-vitro
C[C@H]1C[C@]23C(=O)[C@H](C)C[C@@H](C(C)(C)O)[C@]4(O)OO[C@](C)(C=C2C1=O)[C@H](O)[C@H]34	49695573	PMQKRUBIKDXSCN-NOBMYEPTSA-N	380.437	0.904	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@](O)(CCl)[C@@H]1C=C[C@@H](O)[C@@H]21	2356347367	OORDWXOXNJECLZ-IMJRVYCYSA-N	398.839	0.471	50	1	GCGF	
C=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@](C)(O)[C@H](Cl)[C@@H]3O[C@]32[C@]1(C)O	2356713992	YBVQBOQATXINCJ-IXGYDLENSA-N	398.839	0.853	50	1	GCGF	
C[C@@H]1C=C2OC(N)=C(C#N)[C@]3(C(=O)N(CC(=O)O)c4ccccc43)[C@@H]2C(=O)O1	169357423	WXHIFTRXWSUHAF-AEHJZCBRSA-N	381.344	0.525	50	1	GCGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2ncccc2C)[C@H](C)Cl)[C@H](O)[C@H](O)[C@@H]1O	299808126	NAYUDKJHDVHMTE-XTWPYBOBSA-N	390.889	0.286	50	1	GCGF	
NC(=O)N/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	28229791	UBLSCNUJVVIEQF-ABUQJSRQSA-N	398.463	0.981	50	1	GCGF	in-vivo
C=C1C[C@H](OC(=O)[C@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]21CO1	6031969	RFRUYYQMUJRBAN-ONCJGSTBSA-N	398.839	0.712	50	1	GCGF	
C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O	95808607	LYLZBZSQPMJUOG-HYRHMTOGSA-N	395.456	0.876	50	1	GCGF	
C=C1C[C@H](OC(=O)[C@H]2O[C@@H]2C)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl	238765694	PALDYDXKJIYPPF-YFIHMJNXSA-N	398.839	0.710	50	1	GCGF	
O=C(O)c1cccc2c1CCNC21CCN(Cc2ccccc2B(O)O)CC1	963117106	CKCKQNYTWULRDS-UHFFFAOYSA-N	380.253	0.702	50	1	GCGF	
CC(=O)OCC1=C(C(=O)Cc2ccccc2)N2C(=O)[C@H](Cl)[C@@H]2S(=O)(=O)C1	3934141	DGGLENRXEKRYJO-YOEHRIQHSA-N	397.836	0.820	50	1	GCGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2ccc(O)c(NS(C)(=O)=O)c2)C(=O)OC1=O	169320169	NCXXLEMEQBQJEA-GHXNOFRVSA-N	396.377	0.934	50	1	GCGF	
COC1=CC(=O)[C@]2([C@@H](Cl)C[C@@]34C(OC)=C(OC)C(=O)C[C@]32CCN4C)[C@H]1O	28824875	FSXRARBVZZKCGJ-WPLONRSQSA-N	397.855	0.996	50	1	GCGF	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@@]21CO1	169332374	FVADZRAFRRDSGY-BWGSVQLPSA-N	379.413	0.216	50	1	GCGF	
CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1	5161266	QVPFKKWKDKAYSA-JOYOIKCWSA-N	379.818	0.349	50	1	GCGF	
C[C@H]1[C@@H](C)[C@@](C)(O)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@@]1(O)CCl)[C@H]23	2356469269	GNURZNZKAWCDSY-WHNGAZBQSA-N	387.860	0.462	50	1	GCGF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)[C@@H](C)O)B(O)O	195124444	TURMTQOERGSAFV-BVGQSLNGSA-N	386.257	0.862	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C=CC)CC(=C)[C@@H]1[C@H](O)[C@H](O)[C@](O)(CCl)[C@H]21	2356660804	MXPFAXGUADJXPL-XKLKKDJLSA-N	398.839	0.470	50	1	GCGF	
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2S(=O)(=O)N=C=O	100733311	NFNCQFPCRNGGKT-ZQDZILKHSA-N	394.405	0.819	50	1	GCGF	
C[C@H]1[C@@H](C)[C@](C)(O)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@@]1(O)CCl)[C@@H]23	2356469267	GNURZNZKAWCDSY-RRVKLNQZSA-N	387.860	0.462	50	1	GCGF	
C=C(C(=O)O[C@@H]1C[C@](C)(C(=C)O)[C@H](C(=C)C=O)[C@@H]2OC(=O)C(=C)[C@@H]21)[C@H](O)CO	2356515521	RPJSGQZSJSGWNC-BDYSUAKQSA-N	392.404	0.758	50	1	GCGF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@@H](C)O)B(O)O	195125150	FJKDCVDXHQLKNK-DQYPLSBCSA-N	387.245	0.257	50	1	GCGF	
CC(C)C[C@H](NC(=O)Cn1cc(Br)c2ncccc2c1=O)B(O)O	170186868	MNXPNFRKTQWACE-LBPRGKRZSA-N	396.050	0.702	50	1	GCGF	
CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)NNc1ccccc1)C(C)C	36389204	OIAFZXFQHCIAJL-DJIMGWMZSA-N	389.500	0.869	50	3	GCGF	
CO[C@H]1C[C@@H]2N3Cc4cc5c(cc4[C@@]2([C@H](O)C3)[C@@H](Br)[C@@H]1O)OCO5	84741238	IBAXMAGKGPAQAY-SJRVDFGRSA-N	398.253	0.755	50	1	GCGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C3C(=CC1=NNC(N)=O)[C@@H](O)CN3C)O2	587392493	ALTRRBCCXMYEJQ-KXBFYZLASA-N	383.408	0.436	50	1	GCGF	
CC(=O)[C@@]1(CBr)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963225920	VYLFGANQJXPFFL-PGUXBMHVSA-N	381.230	0.347	50	1	GCGF	
CS(=O)(=O)N(N(CCCl)S(=O)(=O)c1ccccc1)S(C)(=O)=O	1629209	DMBGYTIUBONXGR-UHFFFAOYSA-N	390.892	0.052	50	1	GCGF	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N/N=C\c2ccncc2)cc1	33352209	VLXWIZNAKVVTNT-ODLFYWEKSA-N	389.437	0.811	50	1	GCGF	
CSCC[C@H](N)C(=O)NNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C)N1	72107008	YPOABPVYYRRIDF-XEGUGMAKSA-N	375.498	0.971	50	1	GCGF	
COc1ccc(C(=O)NP(=O)(NN2CCOCC2)NN2CCOCC2)cc1	64454298	HPTZBFBABKUPPI-UHFFFAOYSA-N	399.388	0.207	50	1	GCGF	
COC1=CC=C/C(=C\NNC(=O)CNC(=O)/C=C\c2ccc(OC)cc2)C1=O	15837004	UPAGBCITOSEFJU-UEAALKJISA-N	383.404	0.999	50	3	GCGF	
CN(CC(=O)OCc1ccccc1Br)NC(=O)C[C@@H](N)CCN	473128602	CQNLINLKBOILSF-LBPRGKRZSA-N	387.278	0.522	50	1	GCGF	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)/C=C/S(C)(=O)=O	73200402	QKUHFPDDMIBJJB-AEZGRPFRSA-N	377.463	0.632	50	1	GCGF	
O=C(CI)NC[C@H](NC(=O)OC(F)(F)F)C(=O)O	26655917	FMWKYWVDUJPCKZ-VKHMYHEASA-N	384.048	0.237	50	1	GCGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2cccc(C)n2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@H]1O	299804743	WRIAPXXOVYHNNI-RNRMVRRSSA-N	390.889	0.286	50	1	GCGF	
CC(C)C[C@@H](CB(O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1	653730152	AUNXNCQYZCXALN-IRXDYDNUSA-N	398.272	0.821	50	1	GCGF	
Cn1c2cc(B(O)O)sc2c2cnn(Cc3ccc(F)cc3F)c(=O)c21	195481343	OUHDEDJSTACGFA-UHFFFAOYSA-N	375.165	0.956	50	1	GCGF	
CN1C(=O)NC(=O)[C@H](C(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)C1=O	1772574497	QPSGRKBYPOHXOS-MRVPVSSYSA-N	388.167	0.471	50	1	GCGF	
COc1cc2c3c(c1)O[C@@]1(C=C4C(=CC1=NNC(N)=O)[C@H](O)CN4C)[C@@H](C2)C3=O	587438237	OADBQFKQQFZZKU-HKMRUAMVSA-N	396.403	0.336	50	1	GCGF	
COc1cc2c3c(c1)O[C@]1(C=C4C(=CC1=NNC(N)=O)[C@H](O)CN4C)[C@@H](C2)C3=O	587438238	OADBQFKQQFZZKU-KBARZSOFSA-N	396.403	0.336	50	1	GCGF	
N[C@@H](Cc1ccc(OOc2cc(C[C@H](N)C(=O)O)ccc2O)c(O)c1)C(=O)O	2356384068	AFLLJLIMCFMEGM-RYUDHWBXSA-N	392.364	0.379	50	1	GCGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CSCCBr)[C@@H](O)[C@@H]1O	26578089	XISKJGIKACZSCK-UKHPNBTGSA-N	390.263	0.156	50	1	GCGF	
CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@@H](Cl)[C@H](O)[C@@H]3O	138274195	JQTUIDMFWHSNIR-FVVYXKAMSA-N	398.839	0.959	50	1	GCGF	
COCc1c(C(=O)NN/C=C2\C=Nc3ccccc32)nnn1-c1nonc1N	15936925	ZJJDPSCIISAXSL-VQHVLOKHSA-N	381.356	0.370	50	3	GCGF	
O=C(CNC(=O)c1ccncc1)NN/C=C1\C=C(Br)C=CC1=O	15974076	LXLBPPUHBSSSDY-DHZHZOJOSA-N	377.198	0.734	50	3	GCGF	
C=C1C[C@](O)([C@H](C)Cl)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(C)O)[C@H]23	2356539394	NAORWVQLZFUIRD-MBHGPEPQSA-N	385.844	0.525	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C=CC)CC(=C)[C@@H]1[C@H](O)[C@H](O)[C@@](O)(CCl)[C@@H]21	2356660802	MXPFAXGUADJXPL-BBQKBIAJSA-N	398.839	0.470	50	1	GCGF	
N#CC1=C2CCCN2[C@](O)(N2CCOCC2)[C@@H]1/N=C/NNC(=O)c1ccccc1	103168194	WHIMQEQLQWEQHE-UYAOXDASSA-N	396.451	0.183	50	1	GCGF	
NC(=O)CC[C@H](NC(=O)CCCC[C@@H]1CCSS1)C(=O)NCC(=O)O	103229792	BYUVOFLZVOAMJJ-MNOVXSKESA-N	391.515	0.652	50	1	GCGF	
COC1=CC(=CNNC(=O)[C@H]2C(=O)NC[C@@H]2c2ccccc2)C=C(OC)C1=O	13125019	LZUBLOHINMAMQZ-RHSMWYFYSA-N	383.404	0.664	50	3	GCGF	
C[C@H]1CC[C@@]23CC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]12C(C=O)=CC3(C)C	100065233	CPNJZUTZDMXCTF-IJKRYKPSSA-N	396.480	0.533	50	1	GCGF	
O=C(NNC(=O)[C@H]1C(=O)NC(=O)N(c2ccccc2)C1=O)Nc1ccc(F)cc1	1772652961	KFEUYIABWCHBAY-CYBMUJFWSA-N	399.338	0.878	50	1	GCGF	
COC1=CC=C/C(=C\NNC(=O)CNC(=O)[C@@H]2COc3ccccc3O2)C1=O	13123377	SVRAUGWSJJXERP-YHVDPYDOSA-N	385.376	0.117	50	3	GCGF	
CS[C@@H]1O[C@H]([C@@H](NC(=O)c2ncccc2C)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26375754	NAYUDKJHDVHMTE-XYXCYBLSSA-N	390.889	0.286	50	1	GCGF	
NN(CC(=O)O)C(=O)C[C@H](O)C(=O)N(Cc1ccccc1)Cc1ccccc1	53683031	JGMMFVVACJREFE-KRWDZBQOSA-N	385.420	0.753	50	1	GCGF	in-vivo
Cc1ncc(Cn2nnc(C(=O)N/N=C/c3ccc4c(c3)OCO4)c2C)c(N)n1	103231899	LZSMAKDXZXDLTI-AERZKKPOSA-N	394.395	0.808	50	1	GCGF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CSCCBr)[C@@H](O)[C@H]1O	49115778	XISKJGIKACZSCK-PPSWKLDYSA-N	390.263	0.156	50	1	GCGF	
NS(=O)(=O)c1ccc(N2C[C@@H](C(=O)N/N=C/c3ccccc3)CC2=O)cc1	1857572648	BNOSIOACPICPJD-HXJASHHUSA-N	386.433	0.837	50	1	GCGF	
C=C1C(=O)O[C@H]2C3=C(C)[C@@H](OO)C[C@@H]3[C@@](C)(O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]12	238770263	KDSHBPOCXJZGPV-AKYOJRIPSA-N	396.392	0.907	50	1	GCGF	
CN(CC(=O)OCc1ccc(Br)cc1)NC(=O)C[C@@H](N)CCN	473132695	UMQZAMXBVSCQOJ-ZDUSSCGKSA-N	387.278	0.522	50	1	GCGF	
O=C(CI)NC[C@@H](NC(=O)OC(F)(F)F)C(=O)O	26655912	FMWKYWVDUJPCKZ-GSVOUGTGSA-N	384.048	0.237	50	1	GCGF	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1	586957557	BFQCNDCQPHQBPN-INIZCTEOSA-N	375.410	0.635	50	1	GCGF	
C[C@@H](O)c1oc(=O)cc2c1C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@@H](Cl)[C@H](O)[C@@H]3O	1857643120	OLUOMENZEVFNLN-DSZYXZJYSA-N	384.812	0.398	50	1	GCGF	
O=C1C=CC2=c3c(cc(O)c4c3=C(O)[C@H](Cl)[C@H](O)[C@H]4O)-c3ccc(O)c1c32	2356343988	XLURHSMMMKNSGH-IHPCNDPISA-N	384.771	0.711	50	1	GCGF	
COc1cc2c3c(c1)O[C@@]1(C=C4C(=CC1=NNC(N)=O)[C@@H](O)CN4C)[C@@H](C2)C3=O	587438245	OADBQFKQQFZZKU-SIFORAMQSA-N	396.403	0.336	50	1	GCGF	
Cn1c2cc(B(O)O)sc2c2cnn(Cc3c(F)cccc3F)c(=O)c21	195390141	MXXNMERDQHRGJH-UHFFFAOYSA-N	375.165	0.956	50	1	GCGF	
OC[C@@H]1CN(C(=S)SSC(=S)N2CCO[C@@H](CO)C2)CCO1	1772604813	GHCAKGKHUKNQGP-AOOOYVTPSA-N	384.570	0.324	50	1	GCGF	
O=C(CI)NCC(=O)NCC(=O)OCc1ccccc1	169348013	CPRLHGUNAXKWRK-UHFFFAOYSA-N	390.177	0.397	50	1	GCGF	
NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1	1857656254	AYXSYYIHAWXNMG-UHFFFAOYSA-N	389.349	0.328	50	1	GCGF	
[N-]=[N+]=N[C@@H](CI)c1cn(COCCO)c(=O)[nH]c1=O	27420852	SPWBRKIVWJAFMF-ZETCQYMHSA-N	381.130	0.289	50	1	GCGF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(=O)[C@@](C)(O)CCl)C(=C)[C@@H]1C[C@H](O)[C@]3(CO3)[C@H]21	238762898	KVWUFADJGWPONX-UQPZIKLTSA-N	398.839	0.712	50	1	GCGF	
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2S(=O)(=O)N=C=O	27084196	NFNCQFPCRNGGKT-CBBWQLFWSA-N	394.405	0.819	50	1	GCGF	
COc1ccc(C2=CNN/C2=C2\C=CC(OCC(=O)NN)=CC2=O)cc1OC	103658407	LSZDQVJQBHJLSE-CPNJWEJPSA-N	384.392	0.436	50	3	GCGF	
O=C(N/N=C/c1ccc(O)cc1O)C1=C(O)c2ccccc2S(=O)(=O)N1	40893451	XEDDISREABCSLN-CAOOACKPSA-N	375.362	0.767	50	1	GCGF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2CC(=O)[C@](O)(CCl)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	523041500	HXKQRSMDGQUMNS-NLBOZUIISA-N	396.823	0.680	50	1	GCGF	biogenic
COc1cc2ccn(CCC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c2cc1OC	169971094	QENHYISPYZEJBW-KRWDZBQOSA-N	390.245	0.952	50	1	GCGF	
COC1=CC(=O)[C@]2([C@@H]1O)[C@H](Cl)C[C@@]13NCC[C@@]21CC(=O)C(OC)=C3OC	238740365	SBALNGLYQFMKPR-GUMDIMNISA-N	383.828	0.654	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@H](C(=C)C[C@H](OC(=O)/C=C/C)[C@@H]12)[C@@H](O)[C@H](O)[C@]3(O)CCl	238757728	MXPFAXGUADJXPL-FVUFMQJVSA-N	398.839	0.470	50	1	GCGF	
Nc1nonc1-n1nnc(C(=O)N/N=C\c2cccc(F)c2)c1CN1CCCC1	33339251	AQAIMNLFOJJLGB-UKWGHVSLSA-N	399.390	0.731	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C=CC)CC(=C)[C@@H]1[C@H](O)[C@H](O)[C@](O)(CCl)[C@@H]21	2356660803	MXPFAXGUADJXPL-WGSYBYOOSA-N	398.839	0.470	50	1	GCGF	
C=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@](C)(O)[C@H](Cl)[C@@H]3O[C@@]32[C@@]1(C)O	2356713991	YBVQBOQATXINCJ-GTZCIBFLSA-N	398.839	0.853	50	1	GCGF	
NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(F)cc2)cc1	299829881	MTFPIMOQHHYBBV-UHFFFAOYSA-N	388.402	0.488	50	1	GCGF	
C[C@@]12C[C@@]34C=C[C@]5(OO3)C(=O)c3c(O)cccc3C(=O)C5=C(O4)C(O)(O)[C@@H]1O2	85732735	HCUSIFCDXBNESE-BRSBDYLESA-N	386.312	0.251	50	1	GCGF	
O=C(O)CNS(=O)(=O)c1ccc(NC(=O)CI)cc1	1618915	SQVMGKNIRPKOGA-UHFFFAOYSA-N	398.178	0.423	50	1	GCGF	
CS[C@@H]1O[C@@H]([C@@H](NC(=O)c2ncccc2C)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26375751	NAYUDKJHDVHMTE-MZGRGSKJSA-N	390.889	0.286	50	1	GCGF	
NNC(=O)C[C@@H](C(=O)n1nc2cc1Oc1ccc(F)cc1-2)N1CCOCC1	587875381	KAWOZPDKCZALIC-ZDUSSCGKSA-N	375.360	0.516	50	1	GCGF	
OC[C@H]1CN(C(=S)SSC(=S)N2CCO[C@@H](CO)C2)CCO1	1772604816	GHCAKGKHUKNQGP-NXEZZACHSA-N	384.570	0.324	50	1	GCGF	
Cc1cn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](O)[C@@H]2Cl)c(=O)[nH]c1=O	5098105	KQBLDEJIAOUMDH-RMRHIDDWSA-N	380.784	0.568	50	1	GCGF	
NCCCC[C@H]1NC(=O)CNC(=O)c2cc(CBr)ccc2NC1=O	29325005	BJYRGKBBHMZCIM-CYBMUJFWSA-N	397.273	0.877	50	1	GCGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2ncccc2C)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O	299808123	NAYUDKJHDVHMTE-ODEJQQHRSA-N	390.889	0.286	50	1	GCGF	
C=C(C)C(=O)O[C@@H]1C=C(C=O)[C@H](OC)CC[C@]2(CO2)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21	2356652305	WLGGLMVIYKSIAM-CYRGQGFVSA-N	392.404	0.636	50	1	GCGF	
C[C@H](O)c1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@H](O)[C@H](Cl)[C@@]2(C)[C@@H]13	2356333179	OLUOMENZEVFNLN-GPNMBPQYSA-N	384.812	0.398	50	1	GCGF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NNc1ccccc1)C(C)C	59201489	OIAFZXFQHCIAJL-XIRDDKMYSA-N	389.500	0.869	50	1	GCGF	
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2S(=O)(=O)N=C=O	13738787	NFNCQFPCRNGGKT-LJISPDSOSA-N	394.405	0.819	50	1	GCGF	
NNC(=O)[C@@H](CC(=O)n1nc2cc1Oc1ccc(F)cc1-2)N1CCOCC1	587875235	IEJZYHHWLZFJMS-CYBMUJFWSA-N	375.360	0.516	50	1	GCGF	
CC(=NNC(=O)C(=O)NN)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356845583	OGKWBKRXPDTAIS-UHFFFAOYSA-N	379.376	0.526	50	1	GCGF	
C[C@@H]1O[C@@H]2CC=C3C4=C(C(=O)OCC4)[C@H](O)O[C@H]3[C@@]23C(=O)OCCC3=C1C=O	138211071	DZCDYYFHKCFANT-BRODWCTASA-N	388.372	0.493	50	1	GCGF	
C=C1C[C@H](OC(=O)[C@@H]2O[C@@H]2C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@@]2(O)CCl	2356447346	PALDYDXKJIYPPF-JHPZIJFASA-N	398.839	0.710	50	1	GCGF	
Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@@H]2Cl)c(O)nc1=O	253622600	KQBLDEJIAOUMDH-UKTARXLSSA-N	380.784	0.980	50	3	GCGF	
Cc1cc(C)cc(NC(=O)CCC(=O)[C@@H]2CCC/C2=N\NC(=O)C(=O)NN)c1	102977247	QIDUHOSJLWZZER-MGONWTETSA-N	387.440	0.853	50	1	GCGF	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NN/C=C1\C(=O)NC(=O)N=C1C	103981156	PTWWUGGYFODNFV-IEHMKBBKSA-N	399.473	0.848	50	3	GCGF	
COc1cc2ccn(CC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c2cc1OC	221724845	DPFSONCYFKEIFY-INIZCTEOSA-N	376.218	0.562	50	1	GCGF	
O=C(CCCCC(=O)NN/C=C1\C=CC=CC1=O)NN/C=C1\C=CC=CC1=O	103991156	PSOCWKRZHRNPQT-WXUKJITCSA-N	382.420	0.946	50	3	GCGF	
O=C1[C@H]2CCCN2C(=O)CN1CN1CCN(c2cccc3c2CC=COO3)CC1	36187822	RATBIOFLCYTPEU-GOSISDBHSA-N	398.463	0.980	50	1	GCGF	
Cc1c(O)ccc2c1[C@]1(C=NN(C)C(=O)[C@H]1Br)N[C@H](C(=O)O)C2	963489831	HZHJLJIJGBXWJX-UAKXVISKSA-N	382.214	0.716	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@](O)(CCl)[C@@H]1C=C[C@H](O)[C@H]21	2356347371	OORDWXOXNJECLZ-OIADCYKFSA-N	398.839	0.471	50	1	GCGF	
CC(=O)NNC[C@H]1CN(c2ccc(OCCN3CCOCC3)cc2)C(=O)O1	27419429	DRCORNWEOKCFHU-KRWDZBQOSA-N	378.429	0.364	50	1	GCGF	
NC(=O)c1c(COc2ccccc2/C=N/NC(=O)c2ccncc2)no[n+]1[O-]	1772586460	ZOWARYFSZVUOAG-AWQFTUOYSA-N	382.336	0.145	50	1	GCGF	
O=c1[nH]cc([C@@H](CI)OCCBr)c(=O)[nH]1	64348934	JOFAODXIRVGEBG-ZCFIWIBFSA-N	388.987	0.951	50	1	GCGF	
Cc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)O[C@H]3O)CCCC2)c1	36092988	KCRNUZMQICHQKW-XJKSGUPXSA-N	389.408	0.067	50	1	GCGF	
CS[C@H]1O[C@@H]([C@@H](NC(=O)c2cccc(C)n2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26288819	WRIAPXXOVYHNNI-YKJTXXNJSA-N	390.889	0.286	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C=C(C=O)[C@@H]1CC[C@@](O)(CO)[C@@H]12	2356593797	XBBMPUVWLQVMGN-JLEGEJIRSA-N	376.405	0.851	50	1	GCGF	
Nc1nc(N2CCN(C(=O)C(Cl)Cl)CC2)nc2nc(-c3ccco3)nn12	73198883	IOYSJINOLNGHNE-UHFFFAOYSA-N	397.226	0.814	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@H](C(=C)C[C@H](OC(=O)/C=C/C)[C@@H]12)[C@H](O)[C@H](O)[C@]3(O)CCl	238739464	MXPFAXGUADJXPL-JEPCXGSHSA-N	398.839	0.470	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CC[C@@]3(O)CO)C(C=O)=C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238763003	XBBMPUVWLQVMGN-NYGMSNRTSA-N	376.405	0.851	50	1	GCGF	
CC1=CC[C@]2(O)[C@@]3(C)CC[C@@]4(C)[C@@](O)(C(C)C)C[C@@]3(O)[C@@]4(O)[C@@]2(OO)C1=O	2356371158	WRSNQJFWCSMEBR-QTCMIBMWSA-N	382.453	0.938	50	1	GCGF	
CC(C)C[C@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cnccn1)B(O)O	1772606728	COQDCPSDZMSZKB-HOTGVXAUSA-N	399.260	0.752	50	1	GCGF	
COC1=C/C(=C/NNC(=O)CNC(=O)[C@@H]2COc3ccccc3O2)C=CC1=O	15973997	BLEHJKKSKFISOL-KQPPXVQYSA-N	385.376	0.117	50	3	GCGF	
CC(=O)O[C@@H]1C[C@]2(O)C(CO)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@]1(O)CCl	2356640320	XRIWVFJLXPAXJU-MNLARUNXSA-N	392.832	0.461	50	1	GCGF	
CC(=O)OCC1=C(C=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	142961746	OJBKIAHPABRWLM-GDBMZVCRSA-N	380.447	0.707	50	1	GCGF	
N[C@@H](Cc1ccc(O)c(OOc2ccc(C[C@@H](N)C(=O)O)cc2O)c1)C(=O)O	2356384064	AFLLJLIMCFMEGM-NEPJUHHUSA-N	392.364	0.379	50	1	GCGF	
O=C(O)CNC(=O)[C@H](CC(=O)O)NC(=O)CCCC[C@@H]1CCSS1	103229795	XEYZMZFJSAVFBX-ZJUUUORDSA-N	378.472	0.861	50	1	GCGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C3C(=C/C1=N\NC(N)=O)[C@@H](O)CN3C)O2	587392494	ALTRRBCCXMYEJQ-ODVSZUSNSA-N	383.408	0.436	50	1	GCGF	
N[C@@H](Cc1ccc(OOc2cc(C[C@@H](N)C(=O)O)ccc2O)c(O)c1)C(=O)O	2356384066	AFLLJLIMCFMEGM-NWDGAFQWSA-N	392.364	0.379	50	1	GCGF	
C[C@H](CO)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@H](O)[C@H](Cl)[C@]2(C)[C@@H]13	2356564388	MYDXZQQTJDVANI-UWAWPEOHSA-N	398.839	0.304	50	1	GCGF	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@]21CO1	40511490	FVADZRAFRRDSGY-IVGKLEPGSA-N	379.413	0.216	50	1	GCGF	
C[C@@H]1C=C2OC(N)=C(C#N)[C@@]3(C(=O)N(CC(=O)O)c4ccccc43)[C@H]2C(=O)O1	72140850	WXHIFTRXWSUHAF-CVFAGQLSSA-N	381.344	0.525	50	1	GCGF	
COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](Cl)C[C@]13CC(OC)=C(OC)C(=O)[C@@]21CCN3C	263635879	AYXCRQVRHJALGV-AQCJLOBTSA-N	397.855	0.996	50	1	GCGF	
CCOC(=O)NNC(=O)NCc1cccc(CNC(=O)NNC(=O)OCC)c1	73370624	KRWARUVXLIYIAC-UHFFFAOYSA-N	396.404	0.607	50	1	GCGF	
CN(C)Cc1c(C(=O)N/N=C\CCc2ccccc2)nnn1-c1nonc1N	15936871	IARUDCZFHJJBRS-GRSHGNNSSA-N	383.416	0.643	50	1	GCGF	
COC1=C/C(=C/NNC(=O)CNC(=O)[C@H]2COc3ccccc3O2)C=CC1=O	15973998	BLEHJKKSKFISOL-XLNAKTSKSA-N	385.376	0.117	50	3	GCGF	
CCN(CC)Cc1c(C(=O)N/N=C\c2ccccn2)nnn1-c1nonc1N	15985650	YEJWUOJMSAHWJM-OCKHKDLRSA-N	384.404	0.233	50	1	GCGF	
CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)NN)[C@@H]1c1cccc([N+](=O)[O-])c1	1772594202	NRUMIZIRRLGVLD-OAHLLOKOSA-N	391.384	0.878	50	1	GCGF	
COC1=CC(=CNNC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)C=C(OC)C1=O	13125022	LZUBLOHINMAMQZ-YOEHRIQHSA-N	383.404	0.664	50	3	GCGF	
COC1=C/C(=C/NNC(=O)CNC(=O)c2ccc3c(c2)OCCO3)C=CC1=O	15974386	KIPVLSGNKPYYEV-ZRDIBKRKSA-N	385.376	0.362	50	3	GCGF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@@H](O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C=O	40394309	UKOKIVWGORCEQR-XFNMEUKGSA-N	376.405	0.873	50	1	GCGF	
CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccccc1)C(=O)N(C)N(C)C#N	95575372	UGAZRSHSXNNYTK-HNNXBMFYSA-N	380.470	0.642	50	1	GCGF	in-vitro
NCCCC[C@H](NC(=O)CN(C(=O)CCc1ccccc1)C1CC1)B(O)O	170114934	QFBJYRZRHFZHEL-KRWDZBQOSA-N	375.278	0.236	50	1	GCGF	
COc1ccc2c(c1)N(C)C(=O)[C@@]21C[C@@H]2N[C@H]1C[C@H]1C(C=O)=C(C)OC[C@@]21O	197216965	OLVSVPOPXGQLBV-OMBLBEMTSA-N	384.432	0.894	50	1	GCGF	
Nc1nonc1-n1nnc(C(=O)N/N=C\c2cccc(O)c2)c1CN1CCCC1	36008036	SNEHZTQWSZJVPM-OCKHKDLRSA-N	397.399	0.298	50	1	GCGF	
CC1=CC[C@]2(O)[C@@]3(C)CC[C@@]4(C)[C@](O)(C(C)C)C[C@@]3(O)[C@@]4(O)[C@@]2(OO)C1=O	2356371155	WRSNQJFWCSMEBR-AKIVOZEDSA-N	382.453	0.938	50	1	GCGF	
C=C1C[C@H](OC(=O)[C@]2(C)CO2)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl	13386693	VPRUEYOIZZTFET-BQPPTCRNSA-N	398.839	0.712	50	1	GCGF	
CC(=O)O[C@@H]1C[C@]2(O)C(CO)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]1(O)CCl	2356640318	XRIWVFJLXPAXJU-FYNNLBNCSA-N	392.832	0.461	50	1	GCGF	
O=C1C=CC2=c3c(cc(O)c4c3=C(O)[C@H](Cl)[C@@H](O)[C@H]4O)-c3ccc(O)c1c32	2356343992	XLURHSMMMKNSGH-YSIASYRMSA-N	384.771	0.711	50	1	GCGF	
COc1cc2c3c(c1)O[C@]1(C=C4C(=C/C1=N\NC(N)=O)[C@@H](O)CN4C)[C@@H](C2)C3=O	587438242	OADBQFKQQFZZKU-QXHXTAGXSA-N	396.403	0.336	50	1	GCGF	
C[C@@]1(CSc2ncn[nH]2)S[C@@H]2[C@H](Br)C(=O)N2[C@H]1C(=O)O	26375624	DVGGIJLCNIHENJ-ASTPYSOASA-N	379.261	0.787	50	1	GCGF	
C[C@H](O)c1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@H](O)[C@H](Cl)[C@@]2(C)[C@H]13	2356333181	OLUOMENZEVFNLN-LOLRPMCISA-N	384.812	0.398	50	1	GCGF	
CC(=O)[C@]1(CBr)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963225921	VYLFGANQJXPFFL-ZIBATOQPSA-N	381.230	0.347	50	1	GCGF	
C[C@@H]1CC[C@@]23CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@]12C(C=O)=CC3(C)C	2356307564	CPNJZUTZDMXCTF-KDFNKTDRSA-N	396.480	0.533	50	1	GCGF	
COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2C(=O)NN)cc1	103248237	MDGIEWTUOYMMTH-UHFFFAOYSA-N	387.421	0.799	50	1	GCGF	
Cc1ccc(-c2nn(CC(=O)NNC(=S)Nc3ccccc3)c(=O)n2N)cc1	43118554	GDCSQKCAMXBELO-UHFFFAOYSA-N	397.464	0.752	50	1	GCGF	
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O	195307256	GLIHJJMFPWRUML-BZSNNMDCSA-N	391.321	0.630	50	1	GCGF	
CN(C)S(=O)(=O)c1cccc2nc(CCNC(=O)CBr)[nH]c12	586971209	ONUKXTMXBYGKRN-UHFFFAOYSA-N	389.275	0.867	50	1	GCGF	
COC[C@H](NC(=O)c1cccc2c1CCCC2)C(=O)N[C@@H](CC(C)C)B(O)O	1857651308	ZMVPXNGXCCVLTO-ROUUACIJSA-N	390.289	0.853	50	1	GCGF	
C[C@H]1C=C2OC(N)=C(C#N)[C@@]3(C(=O)N(CC(=O)O)c4ccccc43)[C@H]2C(=O)O1	72140851	WXHIFTRXWSUHAF-YZRNIPJBSA-N	381.344	0.525	50	1	GCGF	
C[C@@H]1C=C2OC(N)=C(C#N)[C@@]3(C(=O)N(CC(=O)O)c4ccccc43)[C@@H]2C(=O)O1	72140848	WXHIFTRXWSUHAF-YPUWOAEVSA-N	381.344	0.525	50	1	GCGF	
Cc1cn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](O)[C@H]2Cl)c(=O)[nH]c1=O	2454975	KQBLDEJIAOUMDH-KYEXWDHISA-N	380.784	0.568	50	1	GCGF	
C=C(C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@H]13)[C@@](O)(CCl)[C@@H](O)[C@@H]2O	5158265	ADYLGDMJIHJMCB-SQBHYDKLSA-N	398.839	0.470	50	1	GCGF	
CCOC(=O)NNC(=O)NCc1ccccc1CNC(=O)NNC(=O)OCC	73292046	ALFMMEVYGSEKEF-UHFFFAOYSA-N	396.404	0.607	50	1	GCGF	
O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O)c1ccccc1	34328901	JTRDBTKHPUVMFL-CNEMSGBDSA-N	389.799	0.937	50	1	GCGF	
CC(=O)O[C@@H]1C[C@]2(O)C(CO)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@]1(O)CCl	2356640321	XRIWVFJLXPAXJU-SOKJMZBUSA-N	392.832	0.461	50	1	GCGF	
CN(Cc1ccc(B(O)O)cn1)c1ncc(C(=O)Nc2ccc(F)cc2)cn1	472892172	ZVCRCHZYSCOVGC-UHFFFAOYSA-N	381.176	0.579	50	1	GCGF	
CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3CC[C@@H]12	36387016	UBJFELBVTVXFSZ-BWPAODJZSA-N	395.456	0.640	50	1	GCGF	
CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NNc1ccccc1)C(C)C	36389203	OIAFZXFQHCIAJL-OIISXLGYSA-N	389.500	0.869	50	3	GCGF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCl)C3=O)N1C[C@H]1N[C@H]12	101239959	PNVNZRPWKDUOIP-GBGADUSRSA-N	396.831	0.059	50	1	GCGF	
NNC(=O)c1ccc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2c1	586942435	LHEYSTHOXZEGEY-UHFFFAOYSA-N	394.844	0.736	50	1	GCGF	
NCCCC[C@@H]1NC(=O)CNC(=O)c2cc(ccc2CBr)NC1=O	29333372	JRLQLROSYZTZII-ZDUSSCGKSA-N	397.273	0.877	50	1	GCGF	
C[C@H]1CC[C@]23CC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]12C(C=O)=CC3(C)C	35455680	CPNJZUTZDMXCTF-GQAMWOJYSA-N	396.480	0.533	50	1	GCGF	
C[C@H]1[C@@H](C)[C@](C)(O)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@@]1(O)CCl)[C@H]23	2356469268	GNURZNZKAWCDSY-UZTDQUAQSA-N	387.860	0.462	50	1	GCGF	
C[C@H]1CC[C@]23CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@]12C(C=O)=CC3(C)C	2356307566	CPNJZUTZDMXCTF-VGXORADNSA-N	396.480	0.533	50	1	GCGF	
C=C1C[C@H](OC(=O)[C@@H]2O[C@@H]2C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@]2(O)CCl	2356447347	PALDYDXKJIYPPF-LZEQMIMNSA-N	398.839	0.710	50	1	GCGF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2CC(=O)[C@](O)(CCl)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]12	2356503443	HXKQRSMDGQUMNS-WZJAIFRNSA-N	396.823	0.680	50	1	GCGF	
CCCCC/C=N/NC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	299829068	SXTJDZDQKVKMMI-DQMKQCCUSA-N	396.440	0.161	50	1	GCGF	
O=C(NNC(=O)[C@H]1C(=O)NC(=O)N(c2ccccc2)C1=O)Nc1ccccc1	1772636366	FYQFTPXLQIQQSE-CYBMUJFWSA-N	381.348	0.739	50	1	GCGF	
N#CC1=C2CCCN2[C@](O)(N2CCOCC2)[C@H]1/N=C/NNC(=O)c1ccccc1	103168197	WHIMQEQLQWEQHE-AZUAARDMSA-N	396.451	0.183	50	1	GCGF	
NNC(=O)[C@H](CC(=O)n1nc2cc1Oc1ccc(F)cc1-2)N1CCOCC1	587875241	IEJZYHHWLZFJMS-ZDUSSCGKSA-N	375.360	0.516	50	1	GCGF	
NNC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1	29472757	LCZGRCVLBAJJTA-HNNXBMFYSA-N	375.425	0.464	50	1	GCGF	
NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	13612904	BBBPDAHGBPKVLX-UHFFFAOYSA-N	379.354	0.709	50	1	GCGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2cccc(NS(C)(=O)=O)c2)C(=O)OC1=O	169336507	ILRQCBWYMPKOQW-ACCUITESSA-N	382.350	0.724	50	1	GCGF	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@@]21CO1	27652315	FVADZRAFRRDSGY-JTEMMYTLSA-N	379.413	0.216	50	1	GCGF	
C[C@H]1C=C2OC(N)=C(C#N)[C@@]3(C(=O)N(CC(=O)O)c4ccccc43)[C@@H]2C(=O)O1	72140849	WXHIFTRXWSUHAF-CHRSHJRESA-N	381.344	0.525	50	1	GCGF	
N#CC1=C2CCCN2[C@@](O)(N2CCOCC2)[C@H]1/N=C/NNC(=O)c1ccccc1	299848271	WHIMQEQLQWEQHE-ICSRJNTNSA-N	396.451	0.183	50	1	GCGF	
CCN(CC)Cc1c(C(=O)N/N=C\c2cccnc2)nnn1-c1nonc1N	33345032	ZGXZCIFWNUESGI-OCKHKDLRSA-N	384.404	0.233	50	1	GCGF	
C[C@H](O)c1oc(=O)cc2c1C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@@H](Cl)[C@H](O)[C@@H]3O	1857643121	OLUOMENZEVFNLN-RAPZZROYSA-N	384.812	0.398	50	1	GCGF	
CS[C@H]1O[C@H]([C@@H](NC(=O)c2ncccc2C)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26375756	NAYUDKJHDVHMTE-MMXOOCNUSA-N	390.889	0.286	50	1	GCGF	
COc1cc2c3c(c1)O[C@@]1(C=C4C(=C/C1=N\NC(N)=O)[C@H](O)CN4C)[C@@H](C2)C3=O	587438236	OADBQFKQQFZZKU-CBHIRGBTSA-N	396.403	0.336	50	1	GCGF	
C[C@@H]1N[C@H](C(=O)NNC(=O)[C@@H](N)Cc2cnc[nH]2)Cc2c1[nH]c1ccccc21	72105475	GRZOAJOBILCARQ-FSBGKCOPSA-N	381.440	0.184	50	1	GCGF	
N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12	653689396	GINLDVRWRYODAL-MRXNPFEDSA-N	383.324	0.233	50	1	GCGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C3C(=CC1=NNC(N)=O)[C@@H](O)CN3C)O2	587392492	ALTRRBCCXMYEJQ-HNAYVOBHSA-N	383.408	0.436	50	1	GCGF	
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1)B(O)O	170114937	UOMOHVALINFUIP-IRXDYDNUSA-N	375.278	0.236	50	1	GCGF	
O=C(Cc1csc(N2CCOCC2)n1)NN/C=C1\C=CC(=O)C(O)=C1O	100437634	BCFWBMXYLZLBDT-CSKARUKUSA-N	378.410	0.493	50	3	GCGF	
Cc1cn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](O)[C@@H]2Cl)c(=O)[nH]c1=O	5098091	KQBLDEJIAOUMDH-XPCVCDNBSA-N	380.784	0.568	50	1	GCGF	
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2S(=O)(=O)N=C=O	100733317	NFNCQFPCRNGGKT-APIJFGDWSA-N	394.405	0.819	50	1	GCGF	
C=C1C[C@H](OC(=O)[C@@H]2O[C@@H]2C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@]2(O)CCl	2356447345	PALDYDXKJIYPPF-CCJMHQKNSA-N	398.839	0.710	50	1	GCGF	
O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CC2)[C@H](O)O1	36092994	SCTGHADBUZBWKS-WMLDXEAASA-N	397.387	0.131	50	1	GCGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C3C(=C/C1=N\NC(N)=O)[C@H](O)CN3C)O2	587392490	ALTRRBCCXMYEJQ-CTZKPNCDSA-N	383.408	0.436	50	1	GCGF	
NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)cc1	1857543632	ZGUAQQLDBYOXLG-DEDYPNTBSA-N	388.449	0.935	50	1	GCGF	
C[C@H](CO)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@H](O)[C@H](Cl)[C@]2(C)[C@H]13	2356564386	MYDXZQQTJDVANI-BLGOEGKJSA-N	398.839	0.304	50	1	GCGF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@@]21CO1	169332372	FVADZRAFRRDSGY-AJPBMNICSA-N	379.413	0.216	50	1	GCGF	
CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)NN)[C@H]1c1cccc([N+](=O)[O-])c1	1772594201	NRUMIZIRRLGVLD-HNNXBMFYSA-N	391.384	0.878	50	1	GCGF	
O=C(N[C@@H](Cc1ccccc1)B(O)O)[C@@H](CS)N1C(=O)c2ccccc2C1=O	1857570554	OAVOXSKIFPDVFR-CVEARBPZSA-N	398.249	0.321	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C=C(C=O)[C@@H]1CC[C@@](O)(CO)[C@H]12	2356593799	XBBMPUVWLQVMGN-SQPDSBPRSA-N	376.405	0.851	50	1	GCGF	
C[C@@H]1C[C@]23C(=O)[C@H](C)C[C@H](C(C)(C)O)[C@]4(O)OO[C@@](C)(C=C2C1=O)[C@@H](O)[C@@H]34	2356584695	PMQKRUBIKDXSCN-DPDFDLJHSA-N	380.437	0.904	50	1	GCGF	
Cc1cccc(Cn2nnc(C(=O)NNC(=S)NC[C@@H]3CCCO3)c2N)c1	957880369	XHMVAFKDYPFVBE-ZDUSSCGKSA-N	389.485	0.505	50	1	GCGF	
O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(O)cc1	1920335	WMVVKCKLNNCJPG-CXUHLZMHSA-N	378.366	0.729	50	1	GCGF	
NNC(=O)C[C@H](C(=O)n1nc2cc1Oc1ccc(F)cc1-2)N1CCOCC1	587875379	KAWOZPDKCZALIC-CYBMUJFWSA-N	375.360	0.516	50	1	GCGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C3C(=C/C1=N\NC(N)=O)[C@@H](O)CN3C)O2	587392495	ALTRRBCCXMYEJQ-PTCCIKDKSA-N	383.408	0.436	50	1	GCGF	
C[C@@H]1O[C@@H]2CC=C3C4=C(C(=O)OCC4)[C@H](O)O[C@H]3[C@]23C(=O)OCCC3=C1C=O	2356568050	DZCDYYFHKCFANT-ALIZGIOMSA-N	388.372	0.493	50	1	GCGF	
CS[C@@H]1O[C@@H]([C@@H](NC(=O)c2cccc(C)n2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26288815	WRIAPXXOVYHNNI-MZGRGSKJSA-N	390.889	0.286	50	1	GCGF	
COc1ccc(N2C[C@H](C(=O)NN/C=C3\C=C([N+](=O)[O-])C=CC3=O)CC2=O)cc1	13122453	DQJCVEQEHAVXNJ-RSKUSDAESA-N	398.375	0.852	50	3	GCGF	
Cn1nnnc1SC[C@]1(C)S[C@@H]2[C@H](Br)C(=O)N2[C@H]1C(=O)O	26375622	GCUVODSDAPCLNV-ASTPYSOASA-N	394.276	0.193	50	1	GCGF	
O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CC2)[C@@H](O)O1	36092993	SCTGHADBUZBWKS-YOEHRIQHSA-N	397.387	0.131	50	1	GCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@](O)(CCl)[C@@H]1C=C[C@H](O)[C@@H]21	2356347369	OORDWXOXNJECLZ-JBLOWMKUSA-N	398.839	0.471	50	1	GCGF	
CCNC(=S)NNC(=O)Cc1nc(O)c2c(C)c(C(=O)OCC)sc2n1	299824889	ILZVSUSNABBWMM-UHFFFAOYSA-N	397.482	0.940	50	1	GCGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C3C(=CC1=NNC(N)=O)[C@H](O)CN3C)O2	587392491	ALTRRBCCXMYEJQ-DNVCBOLYSA-N	383.408	0.436	50	1	GCGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)B(O)O	195091703	FYHCNLUVIJCGRP-ROUUACIJSA-N	383.257	0.966	50	1	GCGF	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(C(=O)NN)cc2[nH]1	586930568	SFNXQDGEMGKWKX-UHFFFAOYSA-N	375.410	0.701	50	1	GCGF	
COC1=CC(=O)[C@@]2([C@@H]1O)[C@H](Cl)C[C@]13CC(OC)=C(OC)C(=O)[C@]21CCN3C	263635882	AYXCRQVRHJALGV-NOFZEOBUSA-N	397.855	0.996	50	1	GCGF	
O=C(NNC(=O)[C@@H]1C(=O)NC(=O)N(c2ccccc2)C1=O)Nc1ccc(F)cc1	1772652962	KFEUYIABWCHBAY-ZDUSSCGKSA-N	399.338	0.878	50	1	GCGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2cccc(NC(=O)[C@H](O)CO)c2)C(=O)OC1=O	149852183	CWJPRBJIPLABSB-YFBAIUBQSA-N	390.348	0.149	50	1	GCGF	
CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NNc1ccccc1)C(C)C	36389206	OIAFZXFQHCIAJL-HYVNUMGLSA-N	389.500	0.869	50	3	GCGF	
COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H](C(=O)NN)C2	28264198	KXFNARPXBYXPIJ-KWDMSKSXSA-N	397.475	0.905	50	1	GCGF	
NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N=C=S)cc2)s1	28394653	BHGXZDRFYWOZFO-UHFFFAOYSA-N	377.454	0.721	50	1	GCGF	
Cc1ncc(Cn2nnc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)c2C)c(N)n1	103231832	IDPBCKIUZPGGBI-IFRROFPPSA-N	395.383	0.988	50	1	GCGF	
Cc1nn(CC(=O)N/N=C/c2ccccc2O)c(=O)n1/N=C/c1ccncc1	103195274	PAHOKZQXHVZFIK-QSXSYNPSSA-N	379.380	0.486	50	1	GCGF	
C=C(C)C(=O)O[C@@H]1C=C(C=O)[C@H](OC)CC[C@]2(CO2)[C@H](O)[C@@H]2OC(=O)C(=C)[C@H]12	2356652306	WLGGLMVIYKSIAM-MCQTYVBJSA-N	392.404	0.636	50	1	GCGF	
N[C@@H](Cc1c[nH]cn1)C(=O)NNS(=O)(=O)c1ccc(C(F)(F)F)cc1	40938431	VZEQZTYOIKTLCO-NSHDSACASA-N	377.348	0.308	50	1	GCGF	
CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(C(=O)NN)cc3[nH]2)cc1	586932066	UTSSHJIPOWUJQY-UHFFFAOYSA-N	389.437	0.996	50	1	GCGF	
CN1C(=O)NC(=O)[C@@H](C(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)C1=O	1772574498	QPSGRKBYPOHXOS-QMMMGPOBSA-N	388.167	0.471	50	1	GCGF	
NC(=O)N/N=C1/CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5	28229788	UBLSCNUJVVIEQF-BRGBZNIZSA-N	398.463	0.981	50	1	GCGF	in-vivo
CO[C@]12[C@@H](COC(N)=O)C3=C(C(O)=C(C)/C(=N\CCCl)C3=O)N1C[C@H]1N[C@H]12	101239960	PNVNZRPWKDUOIP-TZYHRVMNSA-N	396.831	0.059	50	1	GCGF	
Cc1c(C(=O)NN/C=C2\C(=O)C=Cc3ccccc32)nnn1-c1nonc1N	15936924	WQARQHQROSNBDD-WQLSENKSSA-N	378.352	0.412	50	3	GCGF	
C[C@@H]1O[C@@H]2CC=C3C4=C(C(=O)OCC4)[C@H](O)O[C@@H]3[C@@]23C(=O)OCCC3=C1C=O	2356568052	DZCDYYFHKCFANT-KMRPMVPMSA-N	388.372	0.493	50	1	GCGF	
NCCCC[C@@H]1NC(=O)CNC(=O)c2cc(CBr)ccc2NC1=O	29325001	BJYRGKBBHMZCIM-ZDUSSCGKSA-N	397.273	0.877	50	1	GCGF	
CC(=O)O[C@H]1C[C@]2(O)C(CO)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)CCl	205240374	XRIWVFJLXPAXJU-JVNPIMRCSA-N	392.832	0.461	50	1	GCGF	
Cc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)O[C@@H]3O)CCCC2)c1	36092987	KCRNUZMQICHQKW-BBRMVZONSA-N	389.408	0.067	50	1	GCGF	
NS(=O)(=O)c1ccc(N2C[C@H](C(=O)N/N=C/c3ccccc3)CC2=O)cc1	1857572649	BNOSIOACPICPJD-XLTHYULKSA-N	386.433	0.837	50	1	GCGF	
C[C@H]1[C@@H](C)[C@](C)(O)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@]1(O)CCl)[C@@H]23	238735932	GNURZNZKAWCDSY-ADPYHPOGSA-N	387.860	0.462	50	1	GCGF	
NC(=O)c1c(COc2ccc(/C=N/NC(=O)c3ccncc3)cc2)no[n+]1[O-]	1772600171	PQDLXANGZIRDKL-AWQFTUOYSA-N	382.336	0.145	50	1	GCGF	
COC1=CC(=O)[C@]2([C@@H](Cl)C[C@]34NCC[C@@]32CC(=O)C(OC)=C4OC)[C@H]1O	28824876	SBALNGLYQFMKPR-MOSHLBJQSA-N	383.828	0.654	50	1	GCGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cnccn1)B(O)O	1772613560	ZZIFTQALYOJICY-HOTGVXAUSA-N	399.260	0.752	50	1	GCGF	
CC(=O)OCC1=C(C(=O)c2ccccc2)N2C(=O)[C@H](Cl)[C@@H]2S(=O)(=O)C1	3934146	OREAVLNSEZEURL-LRDDRELGSA-N	383.809	0.891	50	1	GCGF	
Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@H]2Cl)c(O)nc1=O	253622598	KQBLDEJIAOUMDH-GUIRCDHDSA-N	380.784	0.980	50	3	GCGF	
Cc1ccccc1-n1c(C)nc2c(OCC(=O)NNC(=O)NN)cccc2c1=O	82158188	VZXSOOKTUQWYLC-UHFFFAOYSA-N	396.407	0.585	50	1	GCGF	
C[C@H](O)c1oc(=O)cc2c1C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@H](O)[C@H](Cl)[C@]2(C)[C@H]13	2356333183	OLUOMENZEVFNLN-NHHOPEFHSA-N	384.812	0.398	50	1	GCGF	
C[C@@H]1O[C@@H]2CC=C3C4=C(C(=O)OCC4)[C@H](O)O[C@@H]3[C@]23C(=O)OCCC3=C1C=O	2356568053	DZCDYYFHKCFANT-ZXLTZQINSA-N	388.372	0.493	50	1	GCGF	
O=c1nc(O)c(-c2cc(CBr)on2)cn1[C@H]1C[C@H](O)[C@@H](CO)O1	474605058	FTQJMINAHKKNNQ-HBNTYKKESA-N	388.174	0.140	50	1	GCGF	
C[C@H](CO)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@H](O)[C@H](Cl)[C@@]2(C)[C@@H]13	2356564387	MYDXZQQTJDVANI-PKNUVDNWSA-N	398.839	0.304	50	1	GCGF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2CC(=O)[C@](O)(CCl)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]21	2356503442	HXKQRSMDGQUMNS-VOCHOUHISA-N	396.823	0.680	50	1	GCGF	
NC(=O)c1c(COc2cccc(/C=N/NC(=O)c3ccncc3)c2)no[n+]1[O-]	1772601222	MJWZQUAHOGUIMJ-AWQFTUOYSA-N	382.336	0.145	50	1	GCGF	
CC(C)C[C@H](NC(=O)CNC1=C(Cl)C(=O)c2ccccc2C1=O)B(O)O	1772651086	RHIFXJXPTNYOLR-LBPRGKRZSA-N	378.621	0.649	50	1	GCGF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCCBr)[C@@H](O)[C@H]1O	36238087	XISKJGIKACZSCK-YWZCALJYSA-N	390.263	0.156	50	1	GCGF	
Cn1cc(CC(=O)N/N=C2\C(=O)Nc3ccc(C(=O)O)c(Cl)c32)ccc1=O	72178960	OKVRZSXDJVMBAT-UHFFFAOYSA-N	388.767	0.752	50	1	GCGF	
Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@@H]2Cl)c(=O)[nH]c1=O	13571535	KQBLDEJIAOUMDH-QVHKTLOISA-N	380.784	0.568	50	3	GCGF	
CC(C)C[C@H](NC(=O)C[C@H](NC(=O)c1cnccn1)c1ccccc1)B(O)O	195255366	MCYRZMUJTLECPS-RDJZCZTQSA-N	384.245	0.881	50	1	GCGF	
CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@@]21CO1	169332376	FVADZRAFRRDSGY-QGVVTUTASA-N	379.413	0.216	50	1	GCGF	
COC1=CC(=CNNC(=O)[C@@H]2C(=O)NC[C@@H]2c2ccccc2)C=C(OC)C1=O	13125020	LZUBLOHINMAMQZ-PBHICJAKSA-N	383.404	0.664	50	3	GCGF	
NNC(=O)c1ccc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2c1	587226624	CRFXBDMHDLZNPZ-UHFFFAOYSA-N	396.407	0.709	50	1	GCGF	
COC1=CC(=CNNC(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)C=C(OC)C1=O	13125021	LZUBLOHINMAMQZ-WMLDXEAASA-N	383.404	0.664	50	3	GCGF	
C[C@H]1CC[C@@]23CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@]12C(C=O)=CC3(C)C	2356307565	CPNJZUTZDMXCTF-SDGYNDFJSA-N	396.480	0.533	50	1	GCGF	
COc1cc(B(O)O)cc(OC)c1[C@@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21	962894438	JFNGQCLCSMDXTJ-SUMWQHHRSA-N	375.161	0.211	50	1	GCGF	
C=C(C(=O)O[C@@H]1C[C@](C)(C(=C)O)[C@H](C(=C)C=O)[C@@H]2OC(=O)C(=C)[C@@H]21)[C@@H](O)CO	2356515522	RPJSGQZSJSGWNC-HMDCPUHISA-N	392.404	0.758	50	1	GCGF	
C=C1C[C@](O)([C@H](C)Cl)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@@H]23	2356539392	NAORWVQLZFUIRD-DNZDSJBFSA-N	385.844	0.525	50	1	GCGF	
OC[C@@H]1CN(C(=S)SSC(=S)N2CCO[C@H](CO)C2)CCO1	1772604817	GHCAKGKHUKNQGP-UWVGGRQHSA-N	384.570	0.324	50	1	GCGF	
NNC(=O)Cn1c(-c2nc3ccccc3n2CC(=O)NN)nc2ccccc21	1857565674	LQYQYGQUUYVTEK-UHFFFAOYSA-N	378.396	0.033	50	1	GCGF	
NNC(=O)Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587885544	NRSZRUXSFLQVMJ-UHFFFAOYSA-N	380.235	0.890	50	1	GCGF	
COc1ccc(CNS(=O)(=O)c2ncn3c(=O)n(CCCl)nnc23)cc1	27185952	JBUYYXUMLKLCKB-UHFFFAOYSA-N	398.832	0.012	50	1	GCGF	
C[C@@H]1C[C@]23C(=O)[C@H](C)C[C@H](C(C)(C)O)[C@]4(O)OO[C@@](C)(C=C2C1=O)[C@H](O)[C@@H]34	2356584698	PMQKRUBIKDXSCN-VCXRVSLSSA-N	380.437	0.904	50	1	GCGF	
O=C1C=CC2=c3c(cc(O)c4c3=C(O)[C@H](Cl)[C@H](O)[C@@H]4O)-c3ccc(O)c1c32	2356343989	XLURHSMMMKNSGH-SXLOBPIMSA-N	384.771	0.711	50	1	GCGF	
CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)[C@H](O)CCl	98208359	NJRUTHUXGPMPJA-CAOSSQGBSA-N	392.972	0.714	50	1	GCGF	in-vitro
CC(C)C[C@H](NC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cnccn1)B(O)O	1772630066	COQDCPSDZMSZKB-CVEARBPZSA-N	399.260	0.752	50	1	GCGF	
COc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NN)SCCS3)cc1	103249758	PJGHPVVRPMTJQE-LBPRGKRZSA-N	389.524	0.624	50	1	GCGF	
CN(CC(=O)OCc1cccc(Br)c1)NC(=O)C[C@@H](N)CCN	473130840	LVMNOQULLPOQME-ZDUSSCGKSA-N	387.278	0.522	50	1	GCGF	
O=C(CSc1nnnn1-c1ccccc1)NNC(=O)c1ccc(O)cc1O	13601120	VNQYMRPJDKIQFQ-UHFFFAOYSA-N	386.393	0.627	50	1	GCGF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CBr)O2)cc1CCBr	29403844	FTIWIUDVYAAVNZ-IWSPIJDZSA-N	398.051	0.517	50	1	GCGF	
C[C@H](CSSCCN(C)C)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C1	618017302	IVVHOYNIBKOQTA-OCCSQVGLSA-N	375.560	0.760	50	1	GCGF	
COC1=C/C(=C/NNC(=O)c2nnn(-c3nonc3N)c2C(C)C)C=CC1=O	15836984	VOODNSOGKIBABO-VQHVLOKHSA-N	386.372	0.143	50	3	GCGF	
C[C@@H]1CC[C@@]23CC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]12C(C=O)=CC3(C)C	100065230	CPNJZUTZDMXCTF-LOSMIHGYSA-N	396.480	0.533	50	1	GCGF	
Cc1cnc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cn1	653702249	CQOIHWMNOOWNQE-WMZOPIPTSA-N	398.272	0.669	50	1	GCGF	
COCCNC(=O)N/N=C/c1ccc2c(c1)[n+](=O)c1cc(C#N)c(N)cc1n2O	27215269	QEDBCMGZKXTBKX-LSHDLFTRSA-O	396.387	0.680	50	1	GCGF	
C[C@H](CO)[C@@H]1OC(=O)C=C2C1=C[C@@H]1OC(=O)[C@]3(C)[C@H](O)[C@H](O)[C@H](Cl)[C@@]2(C)[C@H]13	2356564389	MYDXZQQTJDVANI-XIBGUXRCSA-N	398.839	0.304	50	1	GCGF	
COC1=CC(=O)[C@]2([C@@H](Cl)C[C@]34C(OC)=C(OC)C(=O)C[C@]23CCN4C)[C@@H]1O	61948736	FSXRARBVZZKCGJ-UROMYXJWSA-N	397.855	0.996	50	3	GCGF	
CCOC(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@H]12	7998612	UBJFELBVTVXFSZ-PVGDMGBLSA-N	395.456	0.640	50	1	GCGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CSCCBr)[C@@H](O)[C@H]1O	36238088	XISKJGIKACZSCK-YLJFRXORSA-N	390.263	0.156	50	1	GCGF	
CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NNc1ccccc1)C(C)C	36389205	OIAFZXFQHCIAJL-PVAVHDDUSA-N	389.500	0.869	50	3	GCGF	
NNC(=O)c1ccc2nc(CC[C@H](N)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1	587271087	ZXRHEWGDDPNABL-ZDUSSCGKSA-N	397.395	0.973	50	1	GCGF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2CC(=O)[C@](O)(CCl)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21	2356503441	HXKQRSMDGQUMNS-TVGNLEROSA-N	396.823	0.680	50	1	GCGF	
O=C(Cc1csc(N2CCOCC2)n1)NN/C=C1/C=CC(=O)C(O)=C1O	13119278	BCFWBMXYLZLBDT-NTMALXAHSA-N	378.410	0.493	50	1	GCGF	
C[C@@H](NC(=O)CI)C(=O)N[C@H](C)C(=O)OC(C)(C)C	169347995	YQNUERJADZFUGS-HTQZYQBOSA-N	384.214	0.773	50	1	GCGF	
C=C1C[C@H](OC(=O)[C@@H]2O[C@@H]2C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@@]2(O)CCl	2356447348	PALDYDXKJIYPPF-XHTVELDGSA-N	398.839	0.710	50	1	GCGF	
COc1ccc(N2C[C@@H](C(=O)NN/C=C3\C=C([N+](=O)[O-])C=CC3=O)CC2=O)cc1	13122452	DQJCVEQEHAVXNJ-XSNHNAGMSA-N	398.375	0.852	50	3	GCGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)B(O)O	195100429	VPRXWXBTAPCWAC-IRXDYDNUSA-N	391.277	0.182	50	1	GCGF	
C=C(C)C(=O)O[C@@H]1C[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@](C)(O)[C@@H](Cl)[C@@H]3O[C@]23[C@]1(C)O	1857746134	YBVQBOQATXINCJ-AORYDPSLSA-N	398.839	0.853	50	1	GCGF	
C[C@@H]1C=C2OC(N)=C(C#N)[C@]3(C(=O)N(CC(=O)O)c4ccccc43)[C@H]2C(=O)O1	254103713	WXHIFTRXWSUHAF-OFMJAFOWSA-N	381.344	0.525	50	1	GCGF	
Cc1cc(C)cc(NC(=O)CCC(=O)[C@H]2CCC/C2=N\NC(=O)C(=O)NN)c1	18066669	QIDUHOSJLWZZER-UJLHSTPFSA-N	387.440	0.853	50	1	GCGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2ncccc2C)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@H]1O	299808124	NAYUDKJHDVHMTE-RNRMVRRSSA-N	390.889	0.286	50	1	GCGF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CBr)O2)cc1CCBr	29403848	FTIWIUDVYAAVNZ-DJLDLDEBSA-N	398.051	0.517	50	1	GCGF	
[N-]=[N+]=N[C@H](CI)c1cn(COCCO)c(=O)[nH]c1=O	27420849	SPWBRKIVWJAFMF-SSDOTTSWSA-N	381.130	0.289	50	1	GCGF	
Cc1c(O)ccc2c1[C@@]1(C=NN(C)C(=O)[C@@H]1Br)N[C@H](C(=O)O)C2	963489828	HZHJLJIJGBXWJX-ONENECBXSA-N	382.214	0.716	50	1	GCGF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2CC(=O)[C@](O)(CCl)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]12	2356503440	HXKQRSMDGQUMNS-HAKKINRHSA-N	396.823	0.680	50	1	GCGF	
COC1=CC(=O)[C@]2([C@H](Cl)C[C@]34CC(OC)=C(OC)C(=O)[C@]23CCN4C)[C@H]1O	263635880	AYXCRQVRHJALGV-AQYDBVOLSA-N	397.855	0.996	50	1	GCGF	
CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H]4C(=O)NN)ccc1c23	1857643767	IVNSVSHWDOSFSB-CQSZACIVSA-N	388.449	0.963	50	1	GCGF	
CCOC(=O)c1cnc(SCC(=O)NNC(=O)Cc2ccccc2)nc1O	1857647482	PGARLZKRCNZYGS-UHFFFAOYSA-N	390.421	0.841	50	1	GCGF	
CC1=CC[C@]2(O)[C@@]3(C)CC[C@@]4(C)[C@@](O)(C(C)C)C[C@@]3(O)[C@@]4(O)[C@]2(OO)C1=O	2356371157	WRSNQJFWCSMEBR-IJMQKCTASA-N	382.453	0.938	50	1	GCGF	
CC(=O)O[C@@H]1C[C@]2(O)C(CO)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)CCl	2356640319	XRIWVFJLXPAXJU-LMLQULGWSA-N	392.832	0.461	50	1	GCGF	
C=C1C[C@](O)([C@H](C)Cl)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(C)O)[C@@H]23	2356539393	NAORWVQLZFUIRD-LOMUYOJASA-N	385.844	0.525	50	1	GCGF	
CN(NC(=O)CC(=O)NN(C)C(=S)c1cnco1)C(=S)c1cnco1	96929522	QTOHNGHKMVDYFJ-UHFFFAOYSA-N	382.427	0.030	50	1	GCGF	
O=C1C=CC2=c3c(cc(O)c4c3=C(O)[C@H](Cl)[C@@H](O)[C@@H]4O)-c3ccc(O)c1c32	2356343984	XLURHSMMMKNSGH-DFQSSKMNSA-N	384.771	0.711	50	1	GCGF	
COC1=C/C(=C/NNC(=O)C(=O)NCc2ccco2)C=C(Br)C1=O	13119217	PFBFYVKUHWXCGD-VQHVLOKHSA-N	396.197	0.792	50	3	GCGF	
Cc1cccc(Cn2nnc(C(=O)NNC(=S)NC[C@H]3CCCO3)c2N)c1	957880367	XHMVAFKDYPFVBE-CYBMUJFWSA-N	389.485	0.505	50	1	GCGF	
O[C@@H]1[C@@H](CCl)O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@@H]1O	1772610885	HKSFAGXGJFDWRL-KWGHVAAJSA-N	390.227	0.539	50	1	GCGF	
C#CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c2ccccc21	96908929	DPJDKJNDEMOYBG-HXUWFJFHSA-N	375.340	0.484	50	1	GCGF	
Cc1ncc(CO)c(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O	96915196	QFPVDYVNRNGXRQ-FSJBWODESA-N	397.479	0.856	50	1	GCGF	
COC1=CC=C/C(=C\NNC(=O)CNC(=O)[C@H]2COc3ccccc3O2)C1=O	13123378	SVRAUGWSJJXERP-ONOODXEBSA-N	385.376	0.117	50	3	GCGF	
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@]3(/C=N\NC(N)=O)[C@]1(C)[C@]21CO1	100951065	FVADZRAFRRDSGY-CLBUIVETSA-N	379.413	0.216	50	1	GCGF	
C[C@@H]1C[C@](O)([C@@H](C)Cl)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23	31298235	CKPJPJSVQMEGBC-YLFNNMARSA-N	387.860	0.605	50	1	GCGF	
O=C1[C@@H]2CCCN2C(=O)CN1CN1CCN(c2cccc3c2CC=COO3)CC1	36187823	RATBIOFLCYTPEU-SFHVURJKSA-N	398.463	0.980	50	1	GCGF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NNc1ccccc1)C(C)C	169349013	OIAFZXFQHCIAJL-UAGQMJEPSA-N	389.500	0.869	50	1	GCGF	
CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NN)CC(C)C	29472161	UQQMFHHUUGVIPE-CXAGYDPISA-N	387.484	0.984	50	1	GCGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccn1)NC(=O)c1ccccc1)B(O)O	195205187	LVZMSFOBLCFPCB-ROUUACIJSA-N	383.257	0.966	50	1	GCGF	
CO[C@@H]1[C@H](OC(=O)NCCCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)[C@]1(C)CO1	26828247	JVWDCTDPBUVBHW-VMICZAGFSA-N	395.836	0.364	50	1	GCGF	
Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H]2Cl)c(O)nc1=O	253622599	KQBLDEJIAOUMDH-RGCMKSIDSA-N	380.784	0.980	50	3	GCGF	
COC1=CC(=O)[C@]2([C@H](Cl)C[C@]34CC(OC)=C(OC)C(=O)[C@@]23CCN4C)[C@H]1O	263635881	AYXCRQVRHJALGV-JESAGEAFSA-N	397.855	0.996	50	1	GCGF	
O=P(N1CCOCCOCCOCCOCCOCC1)(N1CC1)N1CC1	43649683	KQXGWGHWPSKYGD-UHFFFAOYSA-N	393.421	0.124	50	1	GCGF	
C[C@@H]1C[C@]23C(=O)[C@H](C)C[C@H](C(C)(C)O)[C@@]4(O)OO[C@@](C)(C=C2C1=O)[C@@H](O)[C@H]43	2356584696	PMQKRUBIKDXSCN-PVQLJPOUSA-N	380.437	0.904	50	1	GCGF	
O=C(Cc1ccccc1)N[C@@H](Cn1cc(-c2cccc(C(=O)O)c2)nn1)B(O)O	473129026	DTAFSBZFODBRRA-KRWDZBQOSA-N	394.196	0.383	50	1	GCGF	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1	586957558	BFQCNDCQPHQBPN-MRXNPFEDSA-N	375.410	0.635	50	1	GCGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)c2cccc(C)n2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@@H]1O	299804745	WRIAPXXOVYHNNI-XTWPYBOBSA-N	390.889	0.286	50	1	GCGF	
N=c1[nH]c(C(=O)N/N=C/c2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1	1857556174	KRBLCBPKAICODD-VXLYETTFSA-N	385.409	0.091	50	1	GCGF	
Cc1cn([C@@H]2O[C@H](CI)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)[nH]c1=O	13538492	BGZQWRRBJIJNFC-JXOAFFINSA-N	393.141	0.217	50	1	GCGF	
COc1ccc(C2=C(C)NN/C2=C2\C=CC(OCC(=O)NN)=CC2=O)cc1OC	103659169	JIZMATQDHNLOJA-XSFVSMFZSA-N	398.419	0.826	50	3	GCGF	
C[C@H](CO)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@@H](Cl)[C@H](O)[C@@H]3O	144131687	MYDXZQQTJDVANI-LWLJHPHVSA-N	398.839	0.304	50	1	GCGF	
C=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@](C)(O)[C@H](Cl)[C@@H]3O[C@@]32[C@]1(C)O	2356713989	YBVQBOQATXINCJ-ALBXMGIFSA-N	398.839	0.853	50	1	GCGF	
C=C1C[C@H](OC(=O)[C@@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]21CO1	6067186	RFRUYYQMUJRBAN-BQPPTCRNSA-N	398.839	0.712	50	1	GCGF	
COc1cc2c3c(c1)O[C@@]1(C=C4C(=C/C1=N\NC(N)=O)[C@@H](O)CN4C)[C@@H](C2)C3=O	587438239	OADBQFKQQFZZKU-OJNVGWASSA-N	396.403	0.336	50	1	GCGF	
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)NNc1ccccc1)C(C)C	64728708	IQGJYMXWHSBAEI-BPUTZDHNSA-N	377.489	0.759	50	1	GCGF	
C=C(C)C(=O)O[C@@H]1C=C(C=O)[C@H](OC)CC[C@]2(CO2)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]21	2356652308	WLGGLMVIYKSIAM-VPMDVIDWSA-N	392.404	0.636	50	1	GCGF	
N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)c1nn[nH]n1	299866105	OJUWAVKHBGGZPU-NSHDSACASA-N	379.808	0.955	50	1	GCGF	
Cc1cn([C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@@H]2Cl)c(=O)[nH]c1=O	13571538	KQBLDEJIAOUMDH-COMQUAJESA-N	380.784	0.568	50	1	GCGF	
Cc1c(O)ccc2c1[C@]1(C=NN(C)C(=O)[C@@H]1Br)N[C@H](C(=O)O)C2	963489827	HZHJLJIJGBXWJX-FMSQNYNMSA-N	382.214	0.716	50	1	GCGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C3C(=CC1=NNC(N)=O)[C@H](O)CN3C)O2	587392483	ALTRRBCCXMYEJQ-BEFAXECRSA-N	383.408	0.436	50	1	GCGF	
C=C(C(=O)O[C@H]1C[C@@](C)(C(=C)O)[C@H](C(=C)C=O)[C@H]2OC(=O)C(=C)[C@H]12)[C@@H](O)CO	136798742	RPJSGQZSJSGWNC-WUMBSXJCSA-N	392.404	0.758	50	1	GCGF	
CCCn1c(=O)c2[nH]c(CNC(=O)CBr)nc2n(CCC)c1=O	12405645	JBLKXGMBLQNXCE-UHFFFAOYSA-N	386.250	0.717	50	1	GCGF	
C=C1C[C@H](OC(=O)[C@@]2(C)CO2)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl	13386692	VPRUEYOIZZTFET-ONCJGSTBSA-N	398.839	0.712	50	1	GCGF	
C=C(C)C(=O)O[C@@H]1/C=C(\C=O)[C@H](OC)CC[C@@]2(CO2)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21	85942006	WLGGLMVIYKSIAM-STRAVPFMSA-N	392.404	0.636	50	1	GCGF	
C#CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c2ccccc21	96908928	DPJDKJNDEMOYBG-FQEVSTJZSA-N	375.340	0.484	50	1	GCGF	
NCCCC[C@H]1NC(=O)CNC(=O)c2cc(ccc2CBr)NC1=O	29333377	JRLQLROSYZTZII-CYBMUJFWSA-N	397.273	0.877	50	1	GCGF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1C=C[C@@](C)(OO)[C@H]21	139783781	UAFKJNLTEMNRST-MLQQIXETSA-N	396.392	0.763	50	1	GCGF	
NC(=O)N/N=C1/CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	100675982	UBLSCNUJVVIEQF-MLQRNFOSSA-N	398.463	0.981	50	1	GCGF	in-vivo
C=C1C[C@H](OC(=O)[C@H]2O[C@H]2C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@@H]1C[C@H](O)[C@]2(O)CCl	238779838	PALDYDXKJIYPPF-UWWZHJTNSA-N	398.839	0.710	50	1	GCGF	
CN[C@@H](C)C(=O)N[C@H]1CCCCN([C@H](C)C(=O)NNc2ccccc2)C1=O	64691524	JOCPENJCWKAGJI-LZWOXQAQSA-N	375.473	0.623	50	1	GCGF	
N#CC1=C(N)N2CCCNC2=C([N+](=O)[O-])[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12	653689395	GINLDVRWRYODAL-INIZCTEOSA-N	383.324	0.233	50	1	GCGF	
CN(CC(=O)O)NC(=O)C[C@H](N)c1csc(CNC(=O)OC(C)(C)C)n1	26831659	YNFSQTXXPOJQOX-VIFPVBQESA-N	387.462	0.605	50	1	GCGF	
NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1	1857651048	XMAYTKYVFNILOI-UHFFFAOYSA-N	392.828	0.839	50	1	GCGF