smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@]1(CCc2ccccc2)C[C@@](C)(CCO)OO1	95784966	IJXMWEJKYZOKEG-LSDHHAIUSA-N	250.338	2.871	50	1	CFGF	
COc1ccc(C[S@@](=O)CCCCN=C=S)cc1	96922893	WZGOLDHSDFUUAD-GOSISDBHSA-N	283.418	2.827	50	1	CFGF	
Oc1nc(O)c2ccc(-c3ccc(N=C=S)cc3)nc2n1	587563670	VHYVRLOCVGLMPJ-UHFFFAOYSA-N	296.311	2.837	50	1	CFGF	
C[C@@H]1CC[C@H]2C3(CC3)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	169371283	UTJQVEFLKLNCOH-RIMDNDEKSA-N	294.347	2.539	50	1	CFGF	
O=C(N/N=C/C=C/c1ccco1)c1cccc([N+](=O)[O-])c1	3024002	CJWSMGMNQHPJLV-JFNDZESESA-N	285.259	2.617	50	3	CFGF	
C=C1C(C)=C(C#N)C(=O)N1c1cnc2ccccc2c1	64510715	LPLSLQSCAXKHKH-UHFFFAOYSA-N	261.284	2.935	50	1	CFGF	
Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1CCCl	587649756	STCRGZMJPWHSFJ-UHFFFAOYSA-N	271.769	2.661	50	1	CFGF	
C[C@H](Br)c1nc2cccc(C(=O)O)c2[nH]1	587009040	SXHOHYCULGJEAD-YFKPBYRVSA-N	269.098	2.717	50	1	CFGF	
COC(=O)Cc1c(CCl)[nH]c2cccc(F)c12	587632030	BBKBJSDDMZTDLN-UHFFFAOYSA-N	255.676	2.761	50	1	CFGF	
CO[C@@H]1O[C@H]2C[C@H]1C(C=O)=C1CC(C)(C)C[C@@H]1[C@H]2C	2356822046	FRNTWFACHLMROJ-KAEXTRBYSA-N	264.365	2.945	50	1	CFGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCCl)O2	587374640	ZCLZNTUARQLEAW-CYBMUJFWSA-N	253.729	2.930	50	1	CFGF	
CC1=C[C@@H]2OC(=O)C3=CC[C@H](C(C)C)[C@@H]([C@@H]32)[C@H]1OO	138352440	SBIKOANRZMTWNM-QJPDTAOJSA-N	264.321	2.565	50	1	CFGF	
CC[C@@]1(C#N)N[C@H]1P(=O)(c1ccccc1)c1ccccc1	1857565696	RYDACWNSPWRTBC-IRXDYDNUSA-N	296.310	2.602	50	1	CFGF	
O=c1c2ccc(F)cc2ncn1CCCCBr	473119745	BLBNRJRHGXVLQF-UHFFFAOYSA-N	299.143	2.711	50	1	CFGF	
C[C@@H]1CC[C@H]2C3(CC3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	43278836	UTJQVEFLKLNCOH-IAHGXNAXSA-N	294.347	2.539	50	1	CFGF	
Cc1ccc(/C=C(\C#N)n2nc3ccncc3n2)cc1	1857746730	OXMIAOBVMKEGAA-MDWZMJQESA-N	261.288	2.656	50	1	CFGF	
C=CCSSCC=CS(=O)(=O)CC=C	2356387460	UFGMMYQIOIJRNR-UHFFFAOYSA-N	250.410	2.668	50	1	CFGF	
C[C@H]1C[C@](O)(c2ccccc2)C[C@@H](CSC#N)O1	49781462	XZRWEDLKBUWJEV-FPMFFAJLSA-N	263.362	2.656	50	1	CFGF	
O=CC1=CCCN(CCc2c[nH]c3ccccc23)C1	31841814	QAYBKWJRBLLGEK-UHFFFAOYSA-N	254.333	2.541	50	1	CFGF	
N#C/C(=C\c1cc(O)cc(O)c1)c1ccc(O)cc1	96284014	DJTHKTZFMKRXGU-LFYBBSHMSA-N	253.257	2.868	50	1	CFGF	
Cc1cc(N)c2c(c1)C(=O)CC(CCl)(CCl)O2	587374214	VESLWTNJVKUISV-UHFFFAOYSA-N	274.147	2.759	50	1	CFGF	
Cc1cc2[nH]c(/C=C/CBr)nc2c(C)n1	586974100	QOQOOWJLRWUKLL-ONEGZZNKSA-N	266.142	2.983	50	1	CFGF	
Cc1nccc2[nH]c(CCCCBr)nc12	586972513	VMRYIXPHSBRYBH-UHFFFAOYSA-N	268.158	2.984	50	1	CFGF	
C[C@@H]1CC[C@@H]2[C@@H](C)CO[C@H]3OC(C)(C)OO[C@@]32C1	43834651	DIYHAOSXMZYFHH-GHMOJZLGSA-N	256.342	2.868	50	1	CFGF	
OCCc1ccc2nc(CCCCBr)[nH]c2c1	586972397	PIULBCOAMWTXSJ-UHFFFAOYSA-N	297.196	2.815	50	1	CFGF	
CN1/C(=C(\C#N)C=C2C=CC(=O)C=C2)Nc2ccccc21	13125329	XOLLUHDLRKDXIB-LGMDPLHJSA-N	275.311	2.905	50	3	CFGF	
NC(=O)N/N=C\c1ccc(Oc2cccc(F)c2F)cc1	40491918	LPTHMNSRTDOFIV-LSCVHKIXSA-N	291.257	2.759	50	1	CFGF	
C[C@H](Br)C(=O)c1ccc2c(c1)cc(O)n2C	957560900	PUTUEZOHFOXREF-ZETCQYMHSA-N	282.137	2.850	50	1	CFGF	
CCOC(=O)/C(C#N)=C/c1c[nH]c2ccc(C#N)cc12	64664405	SLDVZKKWEXYIQW-IZZDOVSWSA-N	265.272	2.510	50	1	CFGF	
COc1cc2c3c(c1)O[C@](C)(CCCl)[C@@H](C2)C3=O	587422136	PPQXHGXRQWUYPY-IINYFYTJSA-N	266.724	2.830	50	1	CFGF	
CCCc1c(O)ccc2c1O[C@H](CCl)CC2=O	587458421	BIBMRQCUMNPKIJ-QMMMGPOBSA-N	254.713	2.917	50	1	CFGF	
Cc1nn(C)cc1/C=N\NC(=O)c1csc2ccccc12	13111506	SZKSXKNFVVZBLN-APSNUPSMSA-N	298.371	2.707	50	3	CFGF	
CC1(C)Cc2cc(CO)c(CCCl)c(CO)c2C1	144582162	VMKJNDABXZPKQG-UHFFFAOYSA-N	268.784	2.577	50	1	CFGF	
N=C(N)c1ccc2nc(CCCCBr)[nH]c2c1	586972179	JSLFONMNWWMRGO-UHFFFAOYSA-N	295.184	2.565	50	1	CFGF	
O=C(Cl)c1cc2n(n1)C(C(F)F)=CC(=C1CC1)N2	958524353	HGYXDPFBCKPIEW-UHFFFAOYSA-N	271.654	2.842	50	1	CFGF	
C/C(C=O)=C\CC/C(C)=C/[C@H](O)C/C(C)=C/CO	15214076	CBWQPNCUTFARPC-QUIIXDALSA-N	252.354	2.548	50	1	CFGF	
O=CN/N=C/c1ccc(Oc2ccc(F)cc2)cc1	27312644	UANNLUPILQFAHR-CXUHLZMHSA-N	258.252	2.698	50	1	CFGF	
C=C1C(C)=C(C#N)C(=O)N1c1cc(Cl)ccc1O	64287047	YLCSRVPPSIIIAP-UHFFFAOYSA-N	260.680	2.746	50	1	CFGF	
CC(=O)[C@@H]1O[C@H]2C[C@H]1C(C=O)=C1CC(C)(C)C[C@@H]1[C@H]2C	2356869258	XKEIQYXJXBDRBA-ZSTJQVGBSA-N	276.376	2.931	50	1	CFGF	
CC(C)c1cc(C(=O)NN/C=C2\C=Nc3ccccc32)n[nH]1	13118999	UXAQIPFFDLKCCS-PKNBQFBNSA-N	295.346	2.525	50	3	CFGF	
COC(=O)C1=CC[C@H]([C@](C)(O)C/C=C/C(C)(C)OO)CC1	85873251	KKEVDHIOMCLDPJ-QKBSDSBZSA-N	298.379	2.851	50	1	CFGF	biogenic,in-vitro
CC(C)(F)[C@H](Br)c1nc2c(N)ccnc2[nH]1	587086731	HNQIOEYECNNDMI-SSDOTTSWSA-N	287.136	2.724	50	1	CFGF	
COC[C@@]1(CCl)c2c(F)cccc2C[C@@H]2CCCN21	963104485	UQZFWRQKSZMGFQ-WFASDCNBSA-N	283.774	2.927	50	1	CFGF	
NC(=S)/N=N\c1c(O)n(CCCl)c2ccccc12	5731684	HWYRKKLBMQDXHJ-PFONDFGASA-N	282.756	2.913	50	1	CFGF	
N[C@H](N=O)c1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587009093	VBISHYIJFFDCLL-HZGVNTEJSA-N	273.123	2.805	50	1	CFGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(C1CC1)O2	587372216	KBAQDBFANALSFO-AWEZNQCLSA-N	265.740	2.930	50	1	CFGF	
CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)CCO	219826270	CGXGXKRXZCIZOG-LBPRGKRZSA-N	283.799	2.900	50	1	CFGF	
O=[S@@](CCCCN=C=S)Cc1ccccc1	96922889	TUEUFSMJKHHGJD-MRXNPFEDSA-N	253.392	2.818	50	1	CFGF	
CC(C)[C@H]1CC[C@H](NC(=O)N(CCF)N=O)CC1	299858020	PPHTXWDQYFRGKI-XYPYZODXSA-N	259.325	2.864	50	1	CFGF	
C=C(c1ccccc1)[C@@H]1COC2(CCC(O)CC2)OO1	43482057	LQFSTYASTASDBY-PCKAHOCUSA-N	276.332	2.678	50	1	CFGF	
C[C@H]1CCC[C@@]2(C)C[C@H]3OO[C@@]12C=C3C(C)(C)O	43606121	MEARYUDHAHZZAZ-FDEJFUCISA-N	252.354	2.983	50	1	CFGF	
O=[N+]([O-])c1ccc2nc(/C=C/CBr)[nH]c2c1	586973475	KJUMTVXBMGCLFZ-OWOJBTEDSA-N	282.097	2.879	50	1	CFGF	
C[C@H]1CN(/C=C/C=O)[C@@H](C)C[C@@H]1OC(=O)c1ccccc1	2278785	AMWSLZCCVAAWRN-MHQBYBCVSA-N	287.359	2.655	50	1	CFGF	
COc1cccc2c3c(cnc12)CCN[C@@H]3CCl	963060437	SRIALJZDWNLQPS-LLVKDONJSA-N	262.740	2.669	50	1	CFGF	
CCCCC[C@]1(OC)CC[C@H](CC(=O)NCCC)OO1	14165866	UZMCOFIWJBDFCB-UKRRQHHQSA-N	287.400	2.936	50	1	CFGF	
CN(C)CCSSCCCNC(=O)CC(C)(C)C	618010358	VBZYFBHNHXAIIW-UHFFFAOYSA-N	292.514	2.872	50	1	CFGF	
Cc1cc2c(c(C)c1CCCl)C(=O)[C@](C)(CO)C2	6070274	PIZARWYEACWLJN-HNNXBMFYSA-N	266.768	2.822	50	1	CFGF	endogenous,in-man
C/C(=N/NC(N)=O)c1ccccc1Oc1ccccc1	27313517	YGBBHDKCHNXLRZ-BOPFTXTBSA-N	269.304	2.871	50	1	CFGF	
C[C@@H](C(=O)NN)c1cccc(Oc2ccccc2)c1	84615477	NRKHVMBYYLLBJD-LLVKDONJSA-N	256.305	2.572	50	1	CFGF	
CC1(C)CCC[C@]2(C)[C@@H]3C[C@@]4(O)OO[C@@](C)([C@@H]31)[C@H]42	238752188	ZHYNYODUBFQIQL-KDBIFJDOSA-N	252.354	2.878	50	1	CFGF	
C[C@@H]1C(C)(C)[C@]23C[C@@]12C1(OCCO1)[C@H]3Br	263596775	GAVFTOXAFOGPIF-JZSSXWJLSA-N	273.170	2.559	50	1	CFGF	
Oc1nc2cc3nc([C@H](Cl)CCl)[nH]c3cc2[nH]1	587006938	AAOWLCAQXRVDMS-SCSAIBSYSA-N	271.107	2.664	50	1	CFGF	
Cc1cc2[nH]c(CBr)nc2cc1[N+](=O)[O-]	586972445	RLAKYNMLWSDENH-UHFFFAOYSA-N	270.086	2.674	50	1	CFGF	
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OC1CCCCC1	149690078	CBZPHYJGEMHHKK-XYOKQWHBSA-N	287.315	2.881	50	1	CFGF	
COc1cc(/C=N/NC(=O)Nc2ccc(C)cc2)ccc1O	103172890	ALMMEHOJOZKPOL-LICLKQGHSA-N	299.330	2.865	50	1	CFGF	
O=C(CCc1ccccc1)NCCCCN=C=S	1857616377	IXGHULSODBUCHU-UHFFFAOYSA-N	262.378	2.618	50	1	CFGF	
C/C=C1/C(=O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	96902289	MOBMDTYGUAJFKI-GJCKEJASSA-N	294.347	2.705	50	1	CFGF	
C[C@@H]1C(C)(C)[C@]23C[C@@]12C1(OCCO1)[C@@H]3Br	17249721	GAVFTOXAFOGPIF-YJFSRANCSA-N	273.170	2.559	50	1	CFGF	
COC(=O)[C@@H](Br)[C@@H]1CCc2ccccc21	1630603	MGHOLMISTCETTF-MNOVXSKESA-N	269.138	2.653	50	1	CFGF	
COc1ccc2c(c1)[C@]13CC=C(C=O)C[C@@H]1[C@H](C2)N(C)CC3	27714197	DYFJYLJLJRNDLF-CEXWTWQISA-N	297.398	2.729	50	1	CFGF	
Cc1c(C(=O)N/N=C\c2cccnc2)oc2cccc(O)c12	1911579615	CWGLVSNJXIDPQK-NVMNQCDNSA-N	295.298	2.606	50	1	CFGF	
CCOc1ccc(NC(=O)N/N=C(\C)CC(C)=O)cc1	103198306	OSXHCTAJEYMINE-MHWRWJLKSA-N	277.324	2.562	50	1	CFGF	
CC1(C)CCC(C=O)=C(c2ccccc2C(=O)O)O1	2356850593	PRIHHXHWVNIQPJ-UHFFFAOYSA-N	260.289	2.884	50	1	CFGF	
BrCc1nc2ccnc(Br)c2[nH]1	586971418	RXXKKAHADUVRHN-UHFFFAOYSA-N	290.946	2.615	50	1	CFGF	
CC(C)Oc1ccc2nc([C@H](N)CCl)[nH]c2c1	587010479	KQHSVFKXRMWWDZ-SECBINFHSA-N	253.733	2.589	50	1	CFGF	
CC[C@H]1C(=O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	169339651	BUAVRCQVNCULDL-JVGKAEOOSA-N	296.363	2.785	50	1	CFGF	
COC1=C/C(=C/C(C#N)=C2Nc3ccccc3N2)C=CC1=O	13125315	KQWZSIVSADXRKD-DHZHZOJOSA-N	291.310	2.855	50	3	CFGF	
CC(C)(C)C(=O)[C@H](Cl)C(=O)Nc1ccccc1	3013978	XJFGZQMRELIYGR-JTQLQIEISA-N	253.729	2.848	50	3	CFGF	
C[C@@]12CCC[C@@]3(C)C(=O)OC(=O)C(=C13)c1ccccc12	2356472840	KOPIZOFWNKEYRO-DLBZAZTESA-N	268.312	2.985	50	1	CFGF	
O=[N+]([O-])c1ccccc1SSc1nc[nH]n1	103211491	AUMYSJLBFWZQNW-UHFFFAOYSA-N	254.296	2.512	50	1	CFGF	
CC[C@H](C)[C@H]1C(O)=C(C#N)C(=O)N1Cc1ccccc1	40791299	ZVDQIIXDDDGPPW-FZMZJTMJSA-N	270.332	2.779	50	1	CFGF	
C[C@H]1C(C)(C)[C@@]23C[C@@]12C1(OCCO1)[C@@H]3Br	195507403	GAVFTOXAFOGPIF-URPMGSGRSA-N	273.170	2.559	50	1	CFGF	
Cc1ccnc(NC(=O)CCSSCCN(C)C)c1	618007621	INTMARAJPXJEQR-UHFFFAOYSA-N	299.465	2.662	50	1	CFGF	
CC1=C(OCCCBr)[C@H](C)SC1=O	28340600	IDAPOIUUGJSLHK-ZETCQYMHSA-N	265.172	2.724	50	1	CFGF	
CC/C(=N\NC(N)=O)c1ccc(Cl)c(Cl)c1	7852672	NLQPPJBKYADNSY-NTEUORMPSA-N	260.124	2.776	50	1	CFGF	
Cc1ccsc1/C=N/NC(=O)CCCCCC(=O)O	95808664	VNKKNTZRFSTPGP-NTEUORMPSA-N	282.365	2.542	50	1	CFGF	
Cc1nnnn1C/C(C#N)=C/c1cccc2ccccc12	169321245	BDTIGWWPBYPESA-UKTHLTGXSA-N	275.315	2.742	50	1	CFGF	
CCCCNP(=O)(N1CC1(C)C)N1CC1(C)C	44118523	TZISQWAHBJXTHW-UHFFFAOYSA-N	259.334	2.673	50	1	CFGF	
O=C1OC(=O)c2cc(C(=O)c3coc4ccccc34)ccc21	587280666	QNBHSSUMYPVUCA-UHFFFAOYSA-N	292.246	2.974	50	1	CFGF	
O=C(O)c1ccc(N(CCCl)CCCl)c(F)c1	26403101	CHIKDFIUSJHDMS-UHFFFAOYSA-N	280.126	2.808	50	1	CFGF	
C[C@@H]1CC[C@@H]2[C@@H](C)CO[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	194979146	BOQMASYCUFVXCR-LJJRGKOZSA-N	268.353	2.868	50	1	CFGF	
COC(=O)c1ccc2nc(/C=C\CBr)[nH]c2c1	586972787	BMFXLOFIDJTKDD-IHWYPQMZSA-N	295.136	2.758	50	1	CFGF	
CCN(C(=O)N(CCCl)N=O)C1CCCCC1	5049342	XUINTCDOUOKPEN-UHFFFAOYSA-N	261.753	2.983	50	1	CFGF	
CC(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CC/C(C=O)=C\[C@H]2[C@@H]1C2(C)C	58582651	YMAUHVYKJCCITR-HJNLJHLQSA-N	292.375	2.657	50	1	CFGF	
C=C(C)[C@@H](CC[C@](C)(O)[C@@H]1CC=C(C(=O)OC)CC1)OO	238742777	MFNFQWNYANZKCQ-FMKPAKJESA-N	298.379	2.851	50	1	CFGF	
O=[N+]([O-])c1ccc(NC(CCl)CCl)c([N+](=O)[O-])c1	1911578154	VEFZOUIIHZQNSS-UHFFFAOYSA-N	294.094	2.761	50	1	CFGF	
N#Cc1cc2nc(/C=C/CBr)[nH]c2cc1C#N	586974009	PLUVIZNMYVCTOA-OWOJBTEDSA-N	287.120	2.714	50	1	CFGF	
Cc1nc(C)c(C(=O)NN/C=C2\C=Nc3ccccc32)s1	13119283	NVPBNQPBKVZUQW-DHZHZOJOSA-N	298.371	2.751	50	3	CFGF	
O=C(NNc1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12	13781205	HFZBCPKCQQTBLG-UHFFFAOYSA-N	297.289	2.633	50	1	CFGF	
C=C1C[C@H]([C@@H](Br)c2ccccc2)OC1=O	1911586641	YFWXGCJTSMTBIO-MNOVXSKESA-N	267.122	2.994	50	1	CFGF	
O=C1C[C@@H](CCC#CCO[C@H]2CCCCO2)SS1	35034104	NMKCZEQNJXDJFX-DGCLKSJQSA-N	286.418	2.994	50	1	CFGF	
CCO[C@@H]1C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@@H]1Cl	587382114	OANIHFGMFHDHIL-YUELXQCFSA-N	295.766	2.697	50	1	CFGF	
CC1=NC2(CCCCC2)N(Cl)C(=O)[C@H]1SC#N	5757791	ZLRSAEBHZRFXLB-VIFPVBQESA-N	271.773	2.687	50	1	CFGF	
N#C/C(=C\c1cccnc1)C(=O)Nc1ccccc1[N+](=O)[O-]	6633645	PBSXECOYWHKXCU-XYOKQWHBSA-N	294.270	2.535	50	3	CFGF	
CC(C)(C)OOCN1CCN(c2ccccc2)CC1	43422646	IHXBQGVZVSBBCR-UHFFFAOYSA-N	264.369	2.513	50	1	CFGF	
Cc1cc2c(c(C)c1CCCl)C(=O)[C@@H](C)[C@@H]2O	6070273	QKHXGZXWZRQICQ-ZANVPECISA-N	252.741	2.951	50	1	CFGF	endogenous,in-man
C[C@@H]1C(=O)O[C@H]2[C@H]3[C@@](C)(OO)C=CC[C@@]3(C)CC[C@H]12	2356566760	STPABWNXXWUEBW-ROJVCUBYSA-N	266.337	2.789	50	1	CFGF	
C[C@@H](O)C[C@@]12CC[C@]3(OO1)C(C)(C)CCC[C@@]3(C)O2	43920322	IJWHHBQVXZEAKV-NGFQHRJXSA-N	270.369	2.933	50	1	CFGF	
C[C@@H](Cl)CC(=O)OC[C@@H]1CCCN2CCCC[C@@H]12	195501487	ROHPXULMYHXOLH-AGIUHOORSA-N	273.804	2.812	50	1	CFGF	
COc1cc2nc(/C=C\CBr)[nH]c2cc1OC	586973616	MIXAYVXKCKCCGE-ARJAWSKDSA-N	297.152	2.988	50	1	CFGF	
N#CC(C#N)=C1c2ccccc2C(=NN)c2ccccc21	1862408	LDQYWCSUCBIOQT-UHFFFAOYSA-N	270.295	2.560	50	1	CFGF	
CC(C)(NC(=O)CCl)c1nc2ccc(Cl)cc2[nH]1	587009790	SQVXESDDIXNVMP-UHFFFAOYSA-N	286.162	2.806	50	1	CFGF	
C=C[C@](C)(O)C[C@H](O)C=C(C)CC[C@@H](OO)C(=C)C	2356433178	ZPWGNOCMZNCVKA-KFWWJZLASA-N	270.369	2.835	50	1	CFGF	
C=C(CC[C@@H](O)C(=C)C)[C@H]1COC2(CCCC2)OO1	43101089	BCHTVACSTFZHSD-ZIAGYGMSSA-N	268.353	2.877	50	1	CFGF	
COc1ccc([C@]2(OC)C=CC3(CCC3)OO2)cc1	38158561	SZTURWQQOPFAIM-HNNXBMFYSA-N	262.305	2.935	50	1	CFGF	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=O)C(F)(F)F)C2	1857585011	QCSKVWVDKPUNRT-DZKBWBLDSA-N	262.275	2.867	50	1	CFGF	
CC[C@H]1C(=O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3	43328043	BUAVRCQVNCULDL-DMNNQDRISA-N	296.363	2.785	50	1	CFGF	
O=[S@@](CCCCN=C=S)CCc1ccccc1	96922895	JMNVEHVDJDBATJ-QGZVFWFLSA-N	267.419	2.861	50	1	CFGF	
CCCc1c(O)ccc2c1O[C@@H](CCl)CC2=O	587458420	BIBMRQCUMNPKIJ-MRVPVSSYSA-N	254.713	2.917	50	1	CFGF	
CCOC(=O)[C@@H](CBr)c1ccccc1	28567422	ZFAMQJATRWOMHH-JTQLQIEISA-N	257.127	2.728	50	1	CFGF	
O=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1ccc[nH]1	72107636	SEPHEVMRHYRRLS-GHXNOFRVSA-N	286.718	2.929	50	1	CFGF	in-vitro
C[C@@H]1CC[C@@H]2CCO[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	195286397	VMIRHABKFDKEPK-WCQYUDONSA-N	254.326	2.622	50	1	CFGF	
CCCCC1(CCCC)C[C@@H](C(=O)OC)[C@@](C)(O)OO1	1857541725	KFZUKGFKKLNUIV-JSGCOSHPSA-N	288.384	2.955	50	1	CFGF	
C=C[C@@](C)(O)C[C@@H](O)/C=C(\C)C/C=C/C(C)(C)OO	85759991	CYTCKKBGLOBVNW-XZKXGPJKSA-N	270.369	2.835	50	1	CFGF	
O=C(N/N=C\c1ccco1)[C@H]1C[C@H]1c1ccccc1	33908424	QFXRPRZJDAYKGA-XNHXUMAHSA-N	254.289	2.533	50	1	CFGF	
C=C(C)[C@@H](CC[C@@H](C)[C@@H]1C[C@H](O)C(C)=CC1=O)OO	238773976	WIZKTMMRPBRJKH-GVUJHPQVSA-N	268.353	2.733	50	1	CFGF	
COc1ccc(C(=O)OC2CSSC2)c(OC)c1	96911531	XTFJSDIXROGFNN-UHFFFAOYSA-N	286.374	2.624	50	1	CFGF	
CC(C)c1ccc(C(=O)NNC(=O)c2ccc(O)cc2)cc1	13643176	NUQQYIOONPKCBE-UHFFFAOYSA-N	298.342	2.590	50	1	CFGF	
O=C(NN=Cc1cc(Cl)ccc1[N+](=O)[O-])c1ccco1	254103566	UAYCQKYHXREZLT-UHFFFAOYSA-N	293.666	2.605	50	3	CFGF	
NNC(=O)c1ccc2nc(CC3CCCCCC3)[nH]c2c1	587960813	NEDYTRPROMEQCO-UHFFFAOYSA-N	286.379	2.679	50	1	CFGF	
C=C[C@](C)(O)C[C@H](O)C=C(C)CC=CC(C)(C)OO	2356491118	CYTCKKBGLOBVNW-HIFRSBDPSA-N	270.369	2.835	50	1	CFGF	
C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3	2356333412	RDMVKERHJKIKLQ-FYPZSMAZSA-N	280.364	2.853	50	1	CFGF	
CCc1[nH]c2cc([N+](=O)[O-])ccc2c1NC(=O)CCl	587645073	UJAKLJDYEHKLCF-UHFFFAOYSA-N	281.699	2.816	50	1	CFGF	
COc1cc2nc(CCCCBr)[nH]c2cn1	586972419	QJOGDUMZZOASRR-UHFFFAOYSA-N	284.157	2.684	50	1	CFGF	
C=C[C@@](C)(O)C[C@@H](O)C=C(C)CC=CC(C)(C)OO	2356491116	CYTCKKBGLOBVNW-DZGCQCFKSA-N	270.369	2.835	50	1	CFGF	
N#C/C(=C\c1ccccc1)c1nc2cccc(C(N)=O)c2[nH]1	587188328	PTMFXDHZDAVNJJ-FMIVXFBMSA-N	288.310	2.726	50	1	CFGF	
CC(=O)[C@@H]1O[C@H]2C[C@H]1C(C=O)=C1CC(C)(C)C[C@H]1[C@@H]2C	2356869257	XKEIQYXJXBDRBA-UHHUMBINSA-N	276.376	2.931	50	1	CFGF	
Cc1ccc(C(=O)N/N=C2\C[C@@H]3CC=C[C@H]23)c(C)c1	6052762	BVHBLKMOIIUOBU-ZELHOUEFSA-N	254.333	2.985	50	3	CFGF	
[O-][n+]1ccccc1-c1nc2cc(N=C=S)ccc2[nH]1	169321340	XYFZOEJREUPISA-UHFFFAOYSA-N	268.301	2.598	50	1	CFGF	
CCCCCSC(=S)NNC(=O)c1cccnc1	169336941	NOTQCGVKYBEBQB-UHFFFAOYSA-N	283.422	2.524	50	1	CFGF	
CO[C@H]1O[C@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	70457362	SXYIRMFQILZOAM-YJJSKAROSA-N	298.379	2.841	50	1	CFGF	biogenic,in-vitro
CCO[C@@H]1C[C@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@]32[C@@H](O1)O4	195237322	ZYEYXOUQBORZJP-KDELZDPKSA-N	298.379	2.985	50	1	CFGF	
O=C(O)c1cccc2nc([C@@H](Cl)CCl)[nH]c12	587008411	OPHUFKMYDQBBKS-LURJTMIESA-N	259.092	2.780	50	1	CFGF	
CCOC(=O)c1cc(C)n(-c2ccnc(CCl)n2)c1C	587940150	MZUOHOWTGHLNOK-UHFFFAOYSA-N	293.754	2.800	50	1	CFGF	
CC(C)(F)[C@@H](Br)c1nc2c(N)ccnc2[nH]1	587086734	HNQIOEYECNNDMI-ZETCQYMHSA-N	287.136	2.724	50	1	CFGF	
O=C(N/N=C/c1ccccc1)c1cc2ccccc2[nH]1	1498140	SYUQFFCOGGAGKC-GZTJUZNOSA-N	263.300	2.932	50	1	CFGF	
COC(=O)C[C@@]12C=C[C@]3(OO1)C(C)(C)CCC[C@@]3(C)O2	43427012	ADTXDAPARRCUCX-KFWWJZLASA-N	282.336	2.502	50	1	CFGF	
C[C@H]1[C@H](C)CC[C@@H]2[C@@H](C)C(=O)O[C@@H]3OC(C)(C)OO[C@]312	43328114	FFRVSIQAOWTEAA-IEHUROGHSA-N	284.352	2.641	50	1	CFGF	
Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1C#N	100784951	NCYISXFOXXEWIY-YPKPFQOOSA-N	267.288	2.551	50	1	CFGF	
CC[C@H]1C(=O)O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3	195237041	BUAVRCQVNCULDL-ZBTZLOSYSA-N	296.363	2.785	50	1	CFGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cocn1)O2	587374338	WWPXRDGOZOWZMR-AWEZNQCLSA-N	292.722	2.665	50	1	CFGF	
COC(=O)c1cccc2nc(/C=C/CBr)[nH]c12	586972797	BYXGMMMOSGMGKR-ZZXKWVIFSA-N	295.136	2.758	50	1	CFGF	
CC(=O)C/C(C)=N\NC(=O)Nc1c(C)cccc1C	101030476	MOGGGLDFYBGHPR-WJDWOHSUSA-N	261.325	2.780	50	1	CFGF	
O=[N+]([O-])c1ccc2nc(/C=C\CBr)[nH]c2c1	586973482	KJUMTVXBMGCLFZ-UPHRSURJSA-N	282.097	2.879	50	1	CFGF	
CC(C)(O)CCC[C@@](C)(O)[C@H]1CC=C(C=O)CC1	13482284	PJURYLSUPJGZGL-DZGCQCFKSA-N	254.370	2.604	50	1	CFGF	
COc1nc(C)nc2c1CC[C@H]1[C@H](C)C(O)=C(C#N)C[C@]21C	584905763	LBBXSDQROZEAQX-YHYSRRTLSA-N	299.374	2.989	50	1	CFGF	in-vitro
C=CCOC(=O)c1cc2cc(CCl)ccc2oc1=O	13756684	CMEHLSSQRQYTFO-UHFFFAOYSA-N	278.691	2.875	50	1	CFGF	
CCCC[C@@](OOC(C)(C)C)(C(C)=O)C(=O)OCC	95556314	CKQYFWSHSWUPAD-CQSZACIVSA-N	274.357	2.814	50	1	CFGF	
CCOC(=O)[C@@](C#N)(Cc1ccccc1)OOC(C)(C)C	95555568	YHPBMZFJVZRCER-INIZCTEOSA-N	291.347	2.801	50	1	CFGF	
O=C(NN=C1CCCCC1)c1snnc1C(F)(F)F	103183029	PVEPVKJJPMNUGL-UHFFFAOYSA-N	292.286	2.607	50	1	CFGF	
CC(=O)OCOC(=O)N(C)/N=N/c1ccc(C)cc1	72180495	RHDQNMARCMRYJL-BUHFOSPRSA-N	265.269	2.583	50	1	CFGF	
COC(C)(C)[C@@H](Br)c1nc2cccnc2[nH]1	586970971	JIBIZSPZGXJJCV-QMMMGPOBSA-N	284.157	2.819	50	1	CFGF	
O=C(N/N=C/c1ccncc1)C1[C@@H]2CCCCCC[C@@H]12	6999094	RWKHLDAEDJJTDQ-GXZKMCQRSA-N	271.364	2.748	50	3	CFGF	
C=C(c1ccccc1)[C@H]1COC2(CCC(=O)CC2)OO1	43393987	RNCHOPIHQYTSCH-OAHLLOKOSA-N	274.316	2.886	50	1	CFGF	
NC(=O)N/N=C/c1ccc(Oc2ccc(F)cc2F)cc1	27313205	BHPATIXAOIQWHQ-QGMBQPNBSA-N	291.257	2.759	50	1	CFGF	
O=C1CCc2cc3nc([C@@H](Cl)CCl)[nH]c3cc2N1	587008602	PUHVPGNXAIQCCY-ZETCQYMHSA-N	284.146	2.966	50	1	CFGF	
Cc1nccc2[nH]c(/C=C/CBr)nc12	586972911	CPQTUVLLZCOLSY-NSCUHMNNSA-N	252.115	2.674	50	1	CFGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O)O[C@@H]3C[C@]4(C)CC[C@@H]1[C@@]23OO4	137327508	IIBNCHOFKOLFLF-HZXQBSOSSA-N	282.380	2.645	50	1	CFGF	
O=C1OC(=O)c2cc(-c3nc4cncc(Cl)c4[nH]3)ccc21	586907038	JIQCVRAFSICVSO-UHFFFAOYSA-N	299.673	2.589	50	1	CFGF	
C[C@H](Br)c1nc2ccc(CCO)cc2[nH]1	587009240	YEIPXPZGDDXCHD-ZETCQYMHSA-N	269.142	2.554	50	1	CFGF	
ONCCCc1ccc(N(CCCl)CCCl)cc1	64437231	ANJZSZBMQLVTAX-UHFFFAOYSA-N	291.222	2.882	50	1	CFGF	
BrC/C=C\c1nc2cc3cn[nH]c3cc2[nH]1	586974421	WLIPENGJWNQNSV-UPHRSURJSA-N	277.125	2.847	50	1	CFGF	
COc1ccc(/C(C)=N/NC(C)=O)cc1OC1CCCC1	13535312	ZJRJVCKLDBVLHZ-GZTJUZNOSA-N	290.363	2.877	50	1	CFGF	
C=C1C(=O)O[C@H]2[C@H]1CC=C(C)[C@]1(OO)CC=C(C)[C@H]21	238749214	VQUFWMVMMAROBD-SFDCQRBFSA-N	262.305	2.629	50	1	CFGF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@@]3(OO)C[C@@H]12	238747530	VLCHYVSJZMSSLR-OGMFBOKVSA-N	266.337	2.933	50	1	CFGF	
O=C(N/N=C\c1ccccc1O)c1ccc2ncccc2c1	1857559582	BZSAFLIUJWKBRM-ODLFYWEKSA-N	291.310	2.704	50	1	CFGF	
Oc1nc2cc3nc([C@@H](Cl)CCl)[nH]c3cc2[nH]1	587006934	AAOWLCAQXRVDMS-BYPYZUCNSA-N	271.107	2.664	50	1	CFGF	
C[C@@H](NC(C)(C)C)[C@@H](O)COc1ccccc1/C=C/C#N	40645953	AWPQYHFNFGRXHT-GMTGPXDGSA-N	288.391	2.740	50	1	CFGF	
Oc1cccc2nc(CCCCBr)[nH]c12	586972145	ICFLPIKTWRYRMB-UHFFFAOYSA-N	269.142	2.986	50	1	CFGF	
C[C@@H]1CC[C@H]2[C@@H](C)CO[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	14243088	BOQMASYCUFVXCR-JPVAKHQASA-N	268.353	2.868	50	1	CFGF	
CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	105518238	SXYIRMFQILZOAM-JVEHJZGXSA-N	298.379	2.841	50	1	CFGF	
COc1cc(OC)c2[nH]c(/C=C\CBr)nc2c1	586974073	QGGSMHVYOUOHJF-ARJAWSKDSA-N	297.152	2.988	50	1	CFGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3C[C@]4(C)CC[C@@H]1[C@@]23OO4	137327578	IIBNCHOFKOLFLF-OXPXBNPESA-N	282.380	2.645	50	1	CFGF	
CC1=C(C#N)C(c2cccc3[nH]ncc23)C(C#N)=C(C)N1	1772640276	KOTXGCGGLKMMDL-UHFFFAOYSA-N	275.315	2.845	50	1	CFGF	
C/C(C=O)=C\CC[C@](C)(O)/C=C\c1cc(O)ccc1O	29042016	OWESAJYPRMLEGK-PHSSNNKYSA-N	276.332	2.787	50	1	CFGF	
COC(=O)[C@H](Br)[C@H]1CCc2ccccc21	1630600	MGHOLMISTCETTF-WDEREUQCSA-N	269.138	2.653	50	1	CFGF	
C=CC=CC=Cc1cccc(NNC(=O)CCC(=O)O)c1	2356444632	BTULIOUCCWHIEF-UHFFFAOYSA-N	286.331	2.750	50	1	CFGF	
C=C(C)[C@H](CC[C@@](C)(O)[C@@H]1CCC(C)=CC1=O)OO	85969839	ZWBQQMVUSLJQFA-VHDGCEQUSA-N	268.353	2.877	50	1	CFGF	
O=[N+]([O-])c1cccc2nc([C@@H](Cl)CCl)[nH]c12	587008863	RECJIJHSQIQKIK-YFKPBYRVSA-N	260.080	2.990	50	1	CFGF	
CO[C@@H]1CCC[C@H](c2cc(C(=O)NN)nc3ccccc23)C1	299865151	NKJLVZBZSBFCCU-NWDGAFQWSA-N	299.374	2.511	50	1	CFGF	
Cc1cnc(Cl)c2[nH]c(CBr)nc12	586971603	UFZIPFJCGZQEND-UHFFFAOYSA-N	260.522	2.815	50	1	CFGF	
COOSc1nccn1CC(=O)CCc1ccccc1	89455796	REWHJBLWIOIUJD-UHFFFAOYSA-N	292.360	2.670	50	1	CFGF	
O=C(N/N=C/c1oc(O)c2ccccc12)c1ccccc1O	13597684	DVTHTJGTYCRJIS-RQZCQDPDSA-N	296.282	2.608	50	1	CFGF	
C=C[C@](C)(O)C[C@H](O)C=C(C)CC[C@H](OO)C(=C)C	2356433177	ZPWGNOCMZNCVKA-ILXRZTDVSA-N	270.369	2.835	50	1	CFGF	
CCO[P@@](=O)(/C(C#N)=C(\C)O)c1ccccc1	101489203	FGYOTLRHCMOVPU-DPCFLFMUSA-N	251.222	2.940	50	3	CFGF	
C/C(O)=C(\C#N)C(=O)Nc1c(C)cccc1Cl	101648602	CPEFGPZGQWWHGT-HJWRWDBZSA-N	250.685	2.943	50	1	CFGF	
Cc1ccc(C(=O)C=CNNC(=O)c2ccccc2)cc1	1857624027	KBGGSOWNTANCBX-UHFFFAOYSA-N	280.327	2.626	50	1	CFGF	
C[C@@H]1CC[C@H]2[C@@H](C)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	43845829	HELPBKTZDAZMOC-YJIVIRPOSA-N	254.326	2.621	50	1	CFGF	
CC(=O)CCC1(Cc2ccccc2)C2(C)OOC1(C)OO2	223803075	PSTWYNWGUFKBNQ-UHFFFAOYSA-N	292.331	2.941	50	1	CFGF	
O=C(NNc1c(F)c(F)c(F)c(F)c1F)c1ccoc1	28713837	QLXFORFAUGGGJM-UHFFFAOYSA-N	292.163	2.732	50	1	CFGF	
CCCNNC(=O)c1ccc(CNCc2ccccc2)cc1	1857609655	FNEMPWZNAOCUEQ-UHFFFAOYSA-N	297.402	2.621	50	1	CFGF	
C=C1CO[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	103105651	DDTFBCPFFWFAIL-IONOKRPISA-N	266.337	2.788	50	1	CFGF	
O=C(CC1CCCCC1)NCCCCN=C=S	1857613782	UZFYPKWVDWANTM-UHFFFAOYSA-N	254.399	2.956	50	1	CFGF	
CC(C=O)=CCCC1=C[C@@H](c2cc(O)ccc2O)OC1=O	2356615005	RMRKJRDHXPFMFC-HNNXBMFYSA-N	288.299	2.548	50	1	CFGF	
C[C@]1(Br)C[C@H](Cl)[C@@H](Cl)C[C@@H]1C=O	621430902	JPTDKCBWWOESPX-KVPKETBZSA-N	273.985	2.964	50	1	CFGF	
Cc1cc(Br)cc2nc([C@H](N)CCl)[nH]c12	587011640	UASDYIVVKYWBJS-SSDOTTSWSA-N	288.576	2.872	50	1	CFGF	
C[C@H](Br)c1nc2cccc(C#N)c2[nH]1	587009004	QVDVBRCRGKXGFQ-LURJTMIESA-N	250.099	2.890	50	1	CFGF	
Cc1cc2nc(C(C)(C)NC(=O)CCl)[nH]c2cc1C	587009551	KTLLSOCONUJGCS-UHFFFAOYSA-N	279.771	2.770	50	1	CFGF	
CCOC(=O)[C@H](CBr)c1ccccc1	28567424	ZFAMQJATRWOMHH-SNVBAGLBSA-N	257.127	2.728	50	1	CFGF	
O=C1CCC2(CC1)OCC1(OO2)C2CC3CC(C2)CC1C3	473113450	HFHDUCDMQUNXPS-UHFFFAOYSA-N	292.375	2.999	50	1	CFGF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@](C)(O)CC[C@]13OO)C2(C)C	2356637032	FCHYGGDHUGEYDO-FWZIUSJTSA-N	252.354	2.998	50	1	CFGF	
CC(C)C[C@H](C)NNC(=O)c1cc2ccccc2[nH]1	2127191	IYGSNPHFEOKFDA-NSHDSACASA-N	259.353	2.837	50	3	CFGF	aggregator
CC1=CC=C/C(=C\NNC(=O)c2ccc(Cl)cc2)C1=O	13124193	MLAHPUFPCIFGIR-FMIVXFBMSA-N	288.734	2.544	50	3	CFGF	
CN(C)c1nccc(/C(C#N)=C2\Nc3ccccc3S2)n1	13647691	MZFJDSGJVSFRCF-GXDHUFHOSA-N	295.371	2.953	50	1	CFGF	
CC(=O)O[C@H]1CC[C@]2(C)C[C@H]3C=C[C@]2(OO3)C1(C)C	105528147	NGYLJCKMMSTHAU-OSRDXIQISA-N	266.337	2.774	50	1	CFGF	
Cc1ccsc1/C=N/NC(=O)CCCCCCC(=O)O	95808436	BWJAPNHAGPKSQZ-XNTDXEJSSA-N	296.392	2.932	50	1	CFGF	
Cc1c(C(=O)CCl)csc1C(=O)CCl	14945917	GHHXAADUSXIILW-UHFFFAOYSA-N	251.134	2.900	50	1	CFGF	
NNC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1	299822607	APIPXMYUIDHFEH-CYBMUJFWSA-N	275.739	2.602	50	1	CFGF	
BrCc1nc2ccc(Br)nc2[nH]1	586971469	SORCEELUKZOONF-UHFFFAOYSA-N	290.946	2.615	50	1	CFGF	
CN(C)C(=O)c1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587007598	GQERVGJRIGLOFO-MRVPVSSYSA-N	286.162	2.783	50	1	CFGF	
CC(=O)OC[C@]1(C)[C@@H]2C=C(C=O)CC[C@@H]3O[C@@]3(C)CC[C@@H]21	2356711928	GMAFZHLNPGHRGX-QEOTZNIISA-N	292.375	2.659	50	1	CFGF	
CCO/C(O)=C(\C#N)c1ncc(-c2ccccc2)cn1	103521630	WMODJTJHLIALOA-FYWRMAATSA-N	267.288	2.930	50	1	CFGF	
C[C@H](Cl)CC(=O)Nc1nnc(-c2ccncc2)s1	1857559631	PWGYMEVWBVQPAW-ZETCQYMHSA-N	282.756	2.556	50	1	CFGF	
C[C@H](CCl)NC(=O)Nc1ccc2c(c1)CCC2	27556280	HBBRUINQEITNOT-SECBINFHSA-N	252.745	2.924	50	1	CFGF	
CN[C@H]1Cc2c[nH]c3cccc(c23)[C@@H]1C=C(C)C=O	2356656709	XFKPUSAZRRAPSC-ZFWWWQNUSA-N	254.333	2.541	50	1	CFGF	
O=[N+]([O-])c1cccc(CCCI)c1	71316851	DPIDHYUPRCKJSJ-UHFFFAOYSA-N	291.088	2.962	50	1	CFGF	
O=C(O)c1cc(F)c(N(CCCl)CCCl)c(F)c1	28470780	WBKNISKYWDTMRX-UHFFFAOYSA-N	298.116	2.947	50	1	CFGF	
CCC1(CC)OO[C@]23CCCC[C@H]2[C@@H](C)C(=O)O[C@H]3O1	43328082	ZONKPUBDSUTYLC-REJLFOLJSA-N	284.352	2.929	50	1	CFGF	
Cc1ccc(C(=O)N/N=C\C(=O)c2ccccc2)c(C)c1	102805275	KIMFYMXEVXLKSD-WQRHYEAKSA-N	280.327	2.902	50	1	CFGF	
CC1=CC(=O)[C@](O)([C@H](C)C/C=C/C(C)(C)OO)CC1	85873330	QCTGKJGMUQLCDH-HZYUJGRASA-N	268.353	2.877	50	1	CFGF	
Cc1ccc(/C=C(\C#N)c2nc3cnncc3[nH]2)cc1	587187626	JPYONKVERREANS-WUXMJOGZSA-N	261.288	2.726	50	1	CFGF	
CN[C@H]1Cc2c[nH]c3cccc(c23)[C@H]1C=C(C)C=O	2356656706	XFKPUSAZRRAPSC-HIFRSBDPSA-N	254.333	2.541	50	1	CFGF	
CC[C@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	43379799	BUAVRCQVNCULDL-HUAWHJCASA-N	296.363	2.785	50	1	CFGF	
N#C/C(C(=O)Nc1ccc(C(F)(F)F)cn1)=C(/O)C1CC1	100047333	XOVNVZLAHBIRPE-LUAWRHEFSA-N	297.236	2.785	50	1	CFGF	
O=[S@](CCCCN=C=S)Cc1ccccc1	96922890	TUEUFSMJKHHGJD-INIZCTEOSA-N	253.392	2.818	50	1	CFGF	
CC(C)=CCC/C(C=O)=C\CC/C(C=O)=C\CO	144967797	JTQHWXYEMUNZSH-YQRBWYBHSA-N	250.338	2.756	50	1	CFGF	
C[C@H](Br)c1nc2cccc([N+](=O)[O-])c2[nH]1	587008458	LFTFJEQBYYTUON-YFKPBYRVSA-N	270.086	2.927	50	1	CFGF	
Cc1ccc(C(=O)NN/C=C2\C=Nc3ccccc32)o1	16671691	HGBIXGDBYUHBIR-PKNBQFBNSA-N	267.288	2.579	50	3	CFGF	
O=C(NCCCl)Nc1cccc(CCCCCO)c1	28650581	GNWXATUEPBOARX-UHFFFAOYSA-N	284.787	2.752	50	1	CFGF	
CO[C@H]1CC[C@H](c2cc(C(=O)NN)nc3ccccc32)CC1	299866572	PANCFILUXIXDAA-HAQNSBGRSA-N	299.374	2.511	50	1	CFGF	
Cc1cc2c(c(C)c1CCCl)C(=O)[C@H](C)[C@@H]2O	14682838	QKHXGZXWZRQICQ-RNCFNFMXSA-N	252.741	2.951	50	1	CFGF	endogenous,in-man
N#Cc1ccc2nc(/C=C/CBr)[nH]c2c1	586974558	XWKDIUKARMVAJV-OWOJBTEDSA-N	262.110	2.843	50	1	CFGF	
O=C(OCC1=CC=C(CO)SS1)c1ccccc1	6578693	JDZOTHKWLGRVCX-UHFFFAOYSA-N	280.370	2.999	50	1	CFGF	
C[C@@H]1CO[C@]2(O)CCC3=C[C@H](OO)C[C@H](C)[C@@]3(C)[C@H]12	2356444151	MUKKKLAKEDIBSB-YEZLWPBFSA-N	268.353	2.582	50	1	CFGF	
N#Cc1cc2nc([C@@H](Cl)CCl)[nH]c2cc1C#N	587008685	QILPZDITFNCSAA-QMMMGPOBSA-N	265.103	2.825	50	1	CFGF	
CN(C)CCSSCCNC(=O)C1CCCCC1	618010526	YGRGLXBAUZOHTE-UHFFFAOYSA-N	290.498	2.626	50	1	CFGF	
O=C1Cc2c(nc3cccc4c3c2CC4)[C@H]1Br	587209509	QJRMCFUWOXMFEJ-ZDUSSCGKSA-N	288.144	2.895	50	1	CFGF	
CCCCCOC(=O)/C=C/CI	169346957	YNROQLXSPGMYKM-AATRIKPKSA-N	282.121	2.711	50	1	CFGF	
COCCCc1cccc(NC(=O)NCCCl)c1	28650571	ILSWKUWDFYASSZ-UHFFFAOYSA-N	270.760	2.626	50	1	CFGF	
CC(C)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1	201287238	RFWPXSDFGNBNOU-RGVLZGJSSA-N	296.374	2.767	50	1	CFGF	
CC[C@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	43379801	BUAVRCQVNCULDL-GYDAVGPASA-N	296.363	2.785	50	1	CFGF	
Cc1ccc(/C=C(/C#N)c2nc3cncnc3[nH]2)cc1	587189115	ZZYWIBSMYYRQNW-SDQBBNPISA-N	261.288	2.726	50	1	CFGF	
N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C1/CCOC1	87722753	KYIFCMIOUTXALE-FMIVXFBMSA-N	296.248	2.884	50	1	CFGF	
O=C(O)CCCCCC(=O)N/N=C/c1ccccc1Cl	95808458	ZVDLORGBWQCLGY-MHWRWJLKSA-N	296.754	2.825	50	1	CFGF	
CC(C)(C)NC[C@@H](SS(=O)(=O)O)c1ccccc1	621431803	NPBRLGBHBUAZLU-LLVKDONJSA-N	289.422	2.652	50	1	CFGF	
CCC(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1	6999070	YPFAZFBTRFIYOA-CXUHLZMHSA-N	281.743	2.571	50	3	CFGF	
BrCCCCc1nc2cnccc2[nH]1	586971975	BICZHJNEEPQDDE-UHFFFAOYSA-N	254.131	2.676	50	1	CFGF	
N#CSCc1cc2c(cc1Br)OCO2	1772615221	FKXZXSBEXRXMEX-UHFFFAOYSA-N	272.123	2.892	50	1	CFGF	
Fc1cc2[nH]c(CBr)nc2cc1-n1cccn1	586972594	XMGONHYHNCRYTH-UHFFFAOYSA-N	295.115	2.783	50	1	CFGF	
O=C(N/N=C/C1CCCCC1)c1nc2ccccc2[nH]1	1911583880	IYIGXTNIYGPJTC-MHWRWJLKSA-N	270.336	2.859	50	1	CFGF	
NC(=O)c1cccc(OCCCCCBr)c1	96923059	UODLGGUPAZFUNK-UHFFFAOYSA-N	286.169	2.730	50	1	CFGF	
Oc1nc(O)c2ccc(-c3cc(CCl)cs3)nc2n1	587563553	JQRHJKJSICSYNE-UHFFFAOYSA-N	293.735	2.903	50	1	CFGF	
CC(=O)O[C@H]1CC[C@@]23C[C@H]1OO[C@@]2(C)C(=O)CCC3(C)C	2356418482	KLVLZPYIONMIPB-VZAMPYOESA-N	296.363	2.567	50	1	CFGF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@](C)(O)CC[C@]13OO)C2(C)C	238786382	FCHYGGDHUGEYDO-FPVZYODXSA-N	252.354	2.998	50	1	CFGF	
CN(C(=O)C1CCCCC1)N1C(=O)C(C#N)=C2CCCC=C21	64491832	ZJRURRGLNROGST-UHFFFAOYSA-N	299.374	2.670	50	1	CFGF	
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Cc1ccccc1	40617102	QRQLFQPEEQMARW-RIYZIHGNSA-N	279.295	2.817	50	1	CFGF	
O=C1C[C@H](CCC#CCO[C@H]2CCCCO2)SS1	35034108	NMKCZEQNJXDJFX-WCQYABFASA-N	286.418	2.994	50	1	CFGF	
N[C@H](CCl)c1nc2c(Cl)cnc(Cl)c2[nH]1	587010254	HIOWOYJBRMPCLN-SCSAIBSYSA-N	265.531	2.503	50	1	CFGF	
O=C(N/N=C\c1cccc(O)c1)c1ccc2ncccc2c1	1857612122	IHQXJTLMARCOGJ-ODLFYWEKSA-N	291.310	2.704	50	1	CFGF	
Cc1cc2c(c(C)c1CCCl)C(=O)[C@@H](C)[C@H]2O	14682836	QKHXGZXWZRQICQ-TVQRCGJNSA-N	252.741	2.951	50	1	CFGF	endogenous,in-man
CC(C)(O)CCC[C@]1(C)OOc2cc(C(=O)O)ccc21	2356387493	VPUMRTLIHAHBNQ-HNNXBMFYSA-N	280.320	2.865	50	1	CFGF	
COCC[C@@H]1CCC[C@@H]2CC[C@@]3(C)OO[C@]12[C@@H](OC)O3	101269989	BMJPZIGQZGHCGT-FQKPHLNHSA-N	286.368	2.639	50	1	CFGF	
O=C(NNCC1CCCC1)c1ccc(Br)cc1	261082496	BXLUNIKKCWQZBO-UHFFFAOYSA-N	297.196	2.874	50	1	CFGF	
CC1=C(C#N)[C@H](C)C2=C(c3ccccc3C2=O)N1C	75273951	POYOKTIYMAUANT-VIFPVBQESA-N	250.301	2.973	50	1	CFGF	
CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]3CCC(C=O)=CC3=CC[C@@H]12	2356474409	RCGPWAAGVCTLSI-IMSKVBIZSA-N	290.403	2.626	50	1	CFGF	
COc1ccc(/C=N\NC(=O)Nc2ccccc2)cc1	33303349	XRWZKLFYEYRJAG-WJDWOHSUSA-N	269.304	2.851	50	1	CFGF	
Cc1ccc(C(=O)N/N=C\[C@H]2CC=CCC2)cc1[N+](=O)[O-]	15894614	PMGFUVOQGYOGDN-KPENOIPVSA-N	287.319	2.975	50	3	CFGF	
BrC/C=C\c1nc2cc3c(cc2[nH]1)OCCO3	586973247	GZPOKEGYKGDXII-UPHRSURJSA-N	295.136	2.742	50	1	CFGF	
COC(=O)c1nc2cccc3c2c(c1CCCl)CC3	587209511	QJSVUNUEURRGQY-UHFFFAOYSA-N	275.735	2.901	50	1	CFGF	
Cc1c(C(=O)N/N=C\c2ccccn2)oc2cccc(O)c12	1911581682	UZMKZNNBKCWSMM-NVMNQCDNSA-N	295.298	2.606	50	1	CFGF	
CCCCCC(=O)N/N=C\c1ccc(N(C)C)cc1	33777574	IASOTHASKROFES-VBKFSLOCSA-N	261.369	2.783	50	1	CFGF	
O=C(N/N=C/c1coc2ccccc2c1=O)c1cccs1	1772606703	ABMRKISFYMASAP-LZYBPNLTSA-N	298.323	2.618	50	1	CFGF	
C/C=C1\C(=O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	169371130	MOBMDTYGUAJFKI-VFCUCJNLSA-N	294.347	2.705	50	1	CFGF	
C=CCSSC=CCS(=O)(=O)CC=C	2356285789	OBJCYMGLWKMJIK-UHFFFAOYSA-N	250.410	2.668	50	1	CFGF	
CC(=O)Nc1cccc(C(=O)N/N=C\c2ccc(F)cc2)c1	33296502	RFHJQQUNGGTUOI-ZDLGFXPLSA-N	299.305	2.548	50	1	CFGF	
CCCNNC(=O)c1ccc(-c2ccccc2)cc1	1857620759	ZZTASCKQDBODDX-UHFFFAOYSA-N	254.333	2.998	50	1	CFGF	
CSc1ccccc1OC(=O)CBr	13782075	HVEBNOSWEDEIGI-UHFFFAOYSA-N	261.140	2.709	50	1	CFGF	
C[C@H](Cl)CC(=O)OC[C@H]1CCCN2CCCC[C@@H]12	195501495	ROHPXULMYHXOLH-XQQFMLRXSA-N	273.804	2.812	50	1	CFGF	
CCc1[nH]c2ccc(S(C)(=O)=O)cc2c1CCl	587648652	CTVSIQXITVSWEC-UHFFFAOYSA-N	271.769	2.873	50	1	CFGF	
CN(C)C(=O)c1ccc2c(c1)[C@](C)(CCCCl)NCC2	962927322	QGACXUUZAZCUGR-INIZCTEOSA-N	294.826	2.768	50	1	CFGF	
CCC[C@@]12CC[C@H]3[C@H](C)CC[C@H]4CC(=O)O[C@@H](O1)[C@@]43OO2	195277738	VNQRXNRTHBNAFH-TVEOOCRNSA-N	296.363	2.929	50	1	CFGF	
CC[C@]1(CCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587416633	BTNJJUSALMRDNC-QMTHXVAHSA-N	266.724	2.830	50	1	CFGF	
C=C[C@](C)(O)C[C@@H](O)C=C(C)CC[C@@H](OO)C(=C)C	2356433180	ZPWGNOCMZNCVKA-ZNMIVQPWSA-N	270.369	2.835	50	1	CFGF	
O=C(O)c1cc2nc([C@@H](Cl)CCl)[nH]c2cc1F	587007793	HNIVADKKPMKVQV-YFKPBYRVSA-N	277.082	2.919	50	1	CFGF	
CCO/C(O)=C(C#N)/C=N/c1ccsc1C(=O)OC	101896599	MIVGMSFBTPQSJX-KSOXWRQVSA-N	280.305	2.567	50	1	CFGF	
CC[C@@]1(CCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587416636	BTNJJUSALMRDNC-YGRLFVJLSA-N	266.724	2.830	50	1	CFGF	
CCC(CC)C[C@]1(C)C[C@@H](CC)[C@@H]([C@H](O)CO)OO1	72113295	CZTQTWXYAHGGMN-APIJFGDWSA-N	274.401	2.671	50	1	CFGF	
c1ccc([C@]23OOCCCOO[C@@H]2[C@@H]2CC[C@H]3C2)cc1	195302001	FGNUKCUKECFEBN-SLBVQIDZSA-N	276.332	2.981	50	1	CFGF	
O=[S@](CCCCN=C=S)Cc1cccs1	96922900	JRNAOKKTOAKMDU-HNNXBMFYSA-N	259.421	2.880	50	1	CFGF	
CC=CC#CC#Cc1ccc([C@@H](O)CCl)s1	2356630348	MMMJOLFAYHLDBI-LBPRGKRZSA-N	250.750	2.951	50	1	CFGF	
COc1ccc([C@]23OO[C@@]4(C)O[C@](C)(CC[C@@H]42)O3)cc1	103022793	VNTULQODMIUSTM-XQLPTFJDSA-N	278.304	2.699	50	1	CFGF	
C/C(=N\O)[C@@H]1C[C@@H]2C=C(C#N)[C@H]1N(Cc1ccccc1)C2	73280125	WFMNNEXNOLXAEP-JPQVPBNNSA-N	281.359	2.807	50	1	CFGF	
CC1=CC(=O)[C@H]([C@H](C)C/C=C/C(C)(C)OO)C[C@@H]1O	238773983	TZEWFOYXFPJVKT-NITOHGBPSA-N	268.353	2.733	50	1	CFGF	
OB(O)c1cccc(N=Nc2ccc(O)c3ccccc23)c1	261100022	GEDRDVNIRJIEFC-UHFFFAOYSA-N	292.103	2.641	50	1	CFGF	aggregator
CSc1ccc2nc(C(C)(C)NC(=O)CCl)[nH]c2c1	587009505	IUWPXBDFDXTLQK-UHFFFAOYSA-N	297.811	2.875	50	1	CFGF	
COc1ccc2nc(CCCCBr)[nH]c2n1	586972116	GSMCNHRXSVFOID-UHFFFAOYSA-N	284.157	2.684	50	1	CFGF	
C[C@@]12CCC[C@@]3(C)C(=O)OC(=O)[C@@H](c4ccccc41)[C@H]23	2356696604	HPJFNUUFNUSVSA-NSNWQYSKSA-N	270.328	2.931	50	1	CFGF	
ON1CC=CC=C1SS[C@@H]1C=CC=CN1O	2356851183	QEXOPESZVRYXHV-SECBINFHSA-N	256.352	2.571	50	1	CFGF	
C[C@@H]1C(C)(C)[C@]23C[C@]12C1(OCCO1)[C@H]3Br	263596776	GAVFTOXAFOGPIF-YKDSUIRESA-N	273.170	2.559	50	1	CFGF	
ClC[C@@H](Cl)c1nc2c(Cl)ncnc2[nH]1	587008927	SEACDFGENXTIRU-GSVOUGTGSA-N	251.504	2.525	50	1	CFGF	
CC(=O)N1[C@H](C(=O)CCl)CS[C@@H]1c1ccc(C)cc1	169334271	CJENTINQYMHODT-GXTWGEPZSA-N	297.807	2.765	50	1	CFGF	
BrCc1nc2cc(Br)ncc2[nH]1	586971704	WYQFBBRDMRVFPL-UHFFFAOYSA-N	290.946	2.615	50	1	CFGF	
N#C/C(C1=NCCCCC1)=C1/NN=C2CCCCCN21	103917932	XZJHWCWZIYYBHF-NTCAYCPXSA-N	271.368	2.529	50	3	CFGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(COC)CC2=O	587458503	KAGYAUMIZPFSHF-HNNXBMFYSA-N	298.766	2.934	50	1	CFGF	
CN1CCc2cnn(C)c2[C@@]12CCCCC[C@@H]2Cl	963954872	MKYXLOJWGDKYAK-JSGCOSHPSA-N	267.804	2.675	50	1	CFGF	
N#CC(=C\c1cccs1)/C=C1\SC(=S)NC1=O	103228428	CEWXQDZUXMFABW-HZLSWQDRSA-N	278.383	2.687	50	1	CFGF	
C[C@@H]1CC[C@H]2C(C)(C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4	43872212	GLDMCEUEFLSGRV-NXYPHYIWSA-N	296.363	2.785	50	1	CFGF	
COC(=O)C1CCC2(CC1)OOC1(CCCCC1)OO2	43620402	DOAXVUFASJOCRA-UHFFFAOYSA-N	286.324	2.616	50	1	CFGF	
C=C(C)[C@@H](CC[C@@](C)(O)[C@H]1CC=C(C(=O)OC)CC1)OO	85873225	MFNFQWNYANZKCQ-SQWLQELKSA-N	298.379	2.851	50	1	CFGF	biogenic,in-vitro
COc1ccc(/C=C/C(C)=NNC(=O)c2ccncc2)cc1	254103546	TUSBBRJQHKILME-OMDRSLKXSA-N	295.342	2.909	50	3	CFGF	
C[C@@H]1CC[C@H]2C3(CC3)C(=O)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]23OO4	169371282	UTJQVEFLKLNCOH-PGVHZBILSA-N	294.347	2.539	50	1	CFGF	
O=C(OCCCCCCN=C=S)C(F)(F)F	45284698	QNDSBUWILRWGRC-UHFFFAOYSA-N	255.261	2.755	50	1	CFGF	
CN(C)/C=C(/C#N)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587513408	SHJAAHIELFBVHQ-MOJYJUKOSA-N	296.370	2.868	50	1	CFGF	
C[C@]1(Br)C[C@H](Cl)[C@@H](Cl)C[C@H]1C=O	621430903	JPTDKCBWWOESPX-XAMCCFCMSA-N	273.985	2.964	50	1	CFGF	
Cc1ccc(/C=C(\C#N)c2nc3ncc[nH]c-3n2)cc1	587187376	FPECQNJUBYOXRT-XYOKQWHBSA-N	261.288	2.677	50	1	CFGF	
COc1cccc2nc(/C=C/CBr)[nH]c12	586973535	LBOJTIWSCRRWOX-ZZXKWVIFSA-N	267.126	2.980	50	1	CFGF	
c1ccc([C@@]23OOCCCOO[C@@H]2[C@@H]2CC[C@@H]3C2)cc1	169367612	FGNUKCUKECFEBN-MIGQKNRLSA-N	276.332	2.981	50	1	CFGF	
CC(=O)OCC[C@]1(C)C[C@]2(CCC[C@@H](C)C2)OO1	44417663	WXENBGKOKGMJKY-MRVWCRGKSA-N	256.342	2.999	50	1	CFGF	
Cc1ccccc1[S@](=O)CCCCN=C=S	1857534250	AOPHRDOQRGDKDJ-MRXNPFEDSA-N	253.392	2.986	50	1	CFGF	
Cc1ccc(/C=C(\C#N)n2nnc3cccnc32)cc1	1857630400	IJCXAFQTEGPFPE-UKTHLTGXSA-N	261.288	2.656	50	1	CFGF	
Cc1ccc(C(=O)N/N=C/c2cccc(F)c2)c(O)c1	98082824	GUNOVVXTMHDHOI-RQZCQDPDSA-N	272.279	2.604	50	1	CFGF	
COC(=O)N/N=C(\c1ccccc1)c1ccc(OC)cc1	1858605	HNENEAVPPAGBLP-BMRADRMJSA-N	284.315	2.804	50	1	CFGF	
CCO[C@@H]1C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H]1Cl	587382113	OANIHFGMFHDHIL-VHDGCEQUSA-N	295.766	2.697	50	1	CFGF	
CCc1[nH]c2cccc([N+](=O)[O-])c2c1NC(=O)CCl	587644804	OKRDGAANHLQOGA-UHFFFAOYSA-N	281.699	2.816	50	1	CFGF	
C[C@@H](Br)C(=O)c1ccc2c(c1)cc(O)n2C	957560899	PUTUEZOHFOXREF-SSDOTTSWSA-N	282.137	2.850	50	1	CFGF	
Cc1ccc(C(=O)N/N=C2\C[C@@H]3CC=C[C@@H]23)c(C)c1	6052767	BVHBLKMOIIUOBU-NSERTSAKSA-N	254.333	2.985	50	3	CFGF	
COc1cc2c(cc1OC)C1=C(C#N)CCC(=N)N1CC2	2487457	WXCDBGMVLVLWJM-UHFFFAOYSA-N	283.331	2.568	50	1	CFGF	
C=C(C)[C@H](O)CCC(=C)[C@@H]1COC2(CCCC2)OO1	43101081	BCHTVACSTFZHSD-KGLIPLIRSA-N	268.353	2.877	50	1	CFGF	
CC(C)C[C@@H]1C(O)=C(C#N)C(=O)N1Cc1ccc(F)cc1	40631265	DOWBFMVVVARINN-CQSZACIVSA-N	288.322	2.918	50	1	CFGF	
O=C(N/N=C/c1cc(=O)c2ccccc2o1)c1ccccc1	95552754	XOTCVOARCGATKD-WOJGMQOQSA-N	292.294	2.557	50	1	CFGF	
CC(C)(F)[C@H](Br)c1nc2cnncc2[nH]1	587087812	VKYPAYJJEWZVAL-SSDOTTSWSA-N	273.109	2.537	50	1	CFGF	
N#CCCCCC#CC#CC#CCCCCC[C@@H](O)C#N	1857582489	DASCGFNZWHVXCU-GOSISDBHSA-N	280.371	2.916	50	1	CFGF	
O=CC=Cc1ccc2c(c1)[C@H](CO)[C@@H](c1ccc(O)cc1)O2	2356662985	OXARWFHMBHALJA-FUHWJXTLSA-N	296.322	2.814	50	1	CFGF	
CCOC(=O)[C@]1(C/C=C\CBr)CCCC1=O	31898807	YWSQFPBTYASBPB-VSQXVHSFSA-N	289.169	2.630	50	1	CFGF	
C=C1C[C@@H](O)/C=C(\C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]1OO	85799570	WLCMBZTUSKXURS-LWBWOVRNSA-N	270.369	2.525	50	1	CFGF	
NNC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1	299822611	APIPXMYUIDHFEH-ZDUSSCGKSA-N	275.739	2.602	50	1	CFGF	
Cc1occc1C(=O)N/N=C\c1cc(Cl)ccc1O	299855080	AYPQEBYAQMJGHC-CHHVJCJISA-N	278.695	2.711	50	1	CFGF	
N#Cc1ccc2c(C(=O)CBr)coc2c1	587278670	IWAFLFBEVCVUBP-UHFFFAOYSA-N	264.078	2.882	50	1	CFGF	
CC1(C)CC=C(CI)C(=O)C1	27646905	SCHOCIBQTOJXAG-UHFFFAOYSA-N	264.106	2.737	50	1	CFGF	
O=C(O)c1cccc2nc(/C=C/CBr)[nH]c12	586973462	KCYCXOIEDZNSQN-GORDUTHDSA-N	281.109	2.669	50	1	CFGF	
CO/C(O)=C1\C(C)=NC(C)=C(C#N)[C@H]1c1cccnc1	40454602	INCMXHNQUZAXEC-SXWSKBOKSA-N	269.304	2.853	50	1	CFGF	
CN(NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1	27214374	KPRCTYWPGXILDH-UHFFFAOYSA-N	293.326	2.518	50	1	CFGF	
C[C@H](/C=N\NC(=O)c1cccnc1)c1ccccc1	13154982	KUOPGUYWAUMCRG-HJPCULJESA-N	253.305	2.601	50	3	CFGF	
CC1(C)CN1P(=O)(N1CCCCC1)N1CC1(C)C	43693147	QHQWZIKOHKQXGH-UHFFFAOYSA-N	271.345	2.769	50	1	CFGF	
OCc1ccc(C2OOC(c3ccccc3)OO2)cc1	72171038	UXGCXWBTCLELSJ-UHFFFAOYSA-N	274.272	2.786	50	1	CFGF	
Cc1nc2ccc(C(=O)N/N=C/c3ccccc3)cc2[nH]1	1772575156	OEFYCHZQOYJJOJ-LICLKQGHSA-N	278.315	2.635	50	1	CFGF	
CCCN(CCCl)[C@H]1CCc2cc(O)c(O)cc2C1	29546423	AHGZCCQSSLOYRT-ZDUSSCGKSA-N	283.799	2.906	50	1	CFGF	
CC=C1CN2CC[C@@]34C[C@H]2[C@H]1C(C=O)=C3Nc1ccccc14	2356483743	WKACQPMBGWZDMR-SCTDSRPQSA-N	292.382	2.857	50	1	CFGF	
COc1ccc(/C=C/C=N/NC(=O)c2ccc(O)cc2)cc1	299825805	OKMOPTJAWANKGB-YCOBMQIASA-N	296.326	2.830	50	1	CFGF	
C/C(=C(/C#N)C(N)=O)c1ccc(Cl)cc1Cl	1857594090	MJNZHUHCIXDTLG-RMKNXTFCSA-N	255.104	2.776	50	1	CFGF	
CC(C)[C@@H]1[C@H]2OO[C@H]1[C@@H]1CC=C(CO)[C@@]1(C)[C@@H]2C	2356463484	AWPXUZMSXIWNBY-XCTAULSFSA-N	252.354	2.552	50	1	CFGF	
C/C=C1\C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	43284690	MOBMDTYGUAJFKI-DPZOXCPXSA-N	294.347	2.705	50	1	CFGF	
ClC[C@H](Cl)c1nc2c(Cl)ncnc2[nH]1	587008928	SEACDFGENXTIRU-VKHMYHEASA-N	251.504	2.525	50	1	CFGF	
OCC1=CC=C(COc2ccccn2)SS1	5940708	AJNFKJMMSIAAJZ-UHFFFAOYSA-N	253.348	2.616	50	1	CFGF	
COc1ccc(C[S@](=O)CCCCN=C=S)cc1	96922894	WZGOLDHSDFUUAD-SFHVURJKSA-N	283.418	2.827	50	1	CFGF	
N[C@H](CCl)c1nc2c3cccnc3c3ncccc3c2[nH]1	587012770	ZGHANMZYFPZNCJ-SNVBAGLBSA-N	297.749	2.898	50	1	CFGF	
ClC[C@H](Cl)c1nc2cc3cn[nH]c3cc2[nH]1	587007589	GNDMHUGBYHGBJT-LURJTMIESA-N	255.108	2.958	50	1	CFGF	
O=C1CCSSCCC(=O)Nc2ccccc2N1	1643644	BMSVBOMXRWMLMO-UHFFFAOYSA-N	282.390	2.739	50	1	CFGF	
C[C@H](NC(C)(C)C)[C@@H](O)COc1ccccc1/C=C/C#N	40645951	AWPQYHFNFGRXHT-VYPOOZAYSA-N	288.391	2.740	50	1	CFGF	
C=C/C=C/C=C/c1cccc(NNC(=O)CCC(=O)O)c1	38527551	BTULIOUCCWHIEF-BDWKERMESA-N	286.331	2.750	50	1	CFGF	
O=C(N/N=C\c1ccco1)[C@H]1C[C@@H]1c1ccccc1	13152498	QFXRPRZJDAYKGA-IKPVCSFRSA-N	254.289	2.533	50	1	CFGF	
Cc1ccc(/C=C(C#N)/C=C2\SC(=S)NC2=O)cc1	103229588	CWHZQLLHCJTBOG-IODUZNRKSA-N	286.381	2.934	50	1	CFGF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@]3(OO)C[C@H]12	137792010	QPXUPGOUAFWPOB-QHSBEEBCSA-N	264.321	2.853	50	1	CFGF	
C=C(C)[C@H](Cc1c(OC)ccc2ccc(=O)oc12)OO	85744287	FQGUIRNHNGZCNL-ZDUSSCGKSA-N	276.288	2.778	50	1	CFGF	biogenic,in-vitro
Cc1c(F)ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c12	586907539	MLDKMZPPCNSXIP-UHFFFAOYSA-N	296.257	2.988	50	1	CFGF	
CCCC[C@@H](O)c1cccc(NC(=O)NC(=O)CCl)c1	53276532	WSNOKHPFERYNGI-GFCCVEGCSA-N	298.770	2.797	50	1	CFGF	
CC1(C)C[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)C(=O)CC[C@]2(O)CCl	2356595054	RFIWRYBHCKNUDG-ROUNMYMPSA-N	286.799	2.529	50	1	CFGF	
COc1ccc(C2=NO[C@@H](CCl)CC2)cc1OC	40828864	GYIJAUYVFDCYHK-SNVBAGLBSA-N	269.728	2.826	50	1	CFGF	
CC[C@H](Br)[C@@H]1CC=CC[C@H]2OC(=O)C[C@@H]2O1	2356793170	KGUANHHAZLJRKF-MMWGEVLESA-N	289.169	2.579	50	1	CFGF	
CC[C@H](Br)[C@@H]1CC=CC[C@H]2OC(=O)C[C@H]2O1	2356793172	KGUANHHAZLJRKF-UKKRHICBSA-N	289.169	2.579	50	1	CFGF	
COc1cc2ccc(=O)oc2cc1OCCCCl	95586985	UWBXCTGXSOSQCX-UHFFFAOYSA-N	268.696	2.809	50	1	CFGF	
Cc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(N)ccc32)c1	7364955	LWIORCXBIBPWJQ-INIZCTEOSA-N	277.327	2.795	50	1	CFGF	
C=C(C)[C@@H](CC[C@](C)(O)[C@@H]1CCC(C)=CC1=O)OO	59997755	ZWBQQMVUSLJQFA-YUELXQCFSA-N	268.353	2.877	50	1	CFGF	
CO[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]42OO3	43910424	SXYIRMFQILZOAM-DDJMUGOQSA-N	298.379	2.841	50	1	CFGF	
Cc1cccc2c(/C=N/NC(=O)c3ccccc3O)c[nH]c12	1772657527	RRRRGVDANJACJR-VXLYETTFSA-N	293.326	2.946	50	1	CFGF	
N#CC(/C=C1/C=CC(=O)C(O)=C1)=C1Nc2ccccc2N1	15951957	LQDCESQIRBJKHI-YFHOEESVSA-N	277.283	2.766	50	3	CFGF	
CC(C)CNC(=O)C=CC=CCCC=CC=CC=O	2356659623	LOKIZXMMTFRUNU-UHFFFAOYSA-N	261.365	2.963	50	1	CFGF	
CC[C@H]1C(=O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	43328042	BUAVRCQVNCULDL-XKVPIDEUSA-N	296.363	2.785	50	1	CFGF	
O=C1OC(=O)c2cc(-c3nc4ccc(F)cc4[nH]3)ccc21	586905819	CZRHLVAZOIHERG-UHFFFAOYSA-N	282.230	2.680	50	1	CFGF	
COC(C)(C)[C@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587373475	QYDKEOUTQUTHDC-OAHLLOKOSA-N	297.782	2.945	50	1	CFGF	
Cc1ccc(/C=N\NC(=O)c2c[nH]c3ccccc23)o1	13111336	LUJMFLBYDPDPPQ-IUXPMGMMSA-N	267.288	2.833	50	1	CFGF	
Cc1cccc(Oc2ccc(/C=N/NC(N)=O)cc2)c1	27314053	SKSVDBVQOMQIQU-LICLKQGHSA-N	269.304	2.790	50	1	CFGF	
CC(=O)O[C@@H]1CC(C=O)=CCC[C@@](C)(O)C=C[C@H]1C(C)C	2356579928	LJPDGWZMSFNUPH-GVDBMIGSSA-N	294.391	2.807	50	1	CFGF	
Oc1nc(O)c2ccc([C@@H](Cl)c3ccccc3)nc2n1	587367335	WBUJIEUVQQYTEQ-NSHDSACASA-N	287.706	2.764	50	1	CFGF	
Cc1ccc(/C(C#N)=C/c2cc(O)c(O)c([N+](=O)[O-])c2)nc1	1857593751	KWYNSUVMJQVIJI-NYYWCZLTSA-N	297.270	2.774	50	1	CFGF	
CCn1ccc(=O)n2nc(-c3ccccc3)c(SC#N)c12	29408386	WISOCWJXKWKNDK-UHFFFAOYSA-N	296.355	2.756	50	1	CFGF	
CCc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1	8407432	XBANVSJVBWRWOR-OQLLNIDSSA-N	287.275	2.514	50	1	CFGF	
CC(=N)/C(C#N)=C(/O)COC(=O)CSc1ccccc1	101511533	SYJGPTYZXKGMCE-VDWIOVNSSA-N	290.344	2.697	50	1	CFGF	
CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3	38158632	SXYIRMFQILZOAM-QYOWUKMRSA-N	298.379	2.841	50	1	CFGF	
C=C1[C@@H](OO)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3	43833459	ZIXBIPFUJKVHBO-AQIHWUKVSA-N	298.335	2.604	50	1	CFGF	
Cc1cc(Oc2ccc(/C=N/NC(N)=O)cc2)ccc1F	27318911	WGYINLWVVIPUJR-GIJQJNRQSA-N	287.294	2.929	50	1	CFGF	
C[C@@H]1CC[C@@H]2C3(CC3)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4	195294107	UTJQVEFLKLNCOH-ZULWGIROSA-N	294.347	2.539	50	1	CFGF	
CC(C)(F)[C@H](Br)c1nc2ccnc(O)c2[nH]1	587086540	CRBJLCVBKAFGRF-SSDOTTSWSA-N	288.120	2.848	50	1	CFGF	
N#Cc1cccc2nc(/C=C\CBr)[nH]c12	586974673	YFJBSMBPVWGRSD-DJWKRKHSSA-N	262.110	2.843	50	1	CFGF	
ClC[C@H](Cl)c1nc2cc3c(cc2[nH]1)OCCO3	587007114	BJBCJGBODVVQLL-LURJTMIESA-N	273.119	2.853	50	1	CFGF	
CC1=CC(=O)[C@H]([C@](C)(O)CC=CC(C)(C)OO)CC1	2356457264	JNIVWXMXQDUVEE-IUODEOHRSA-N	268.353	2.877	50	1	CFGF	
CC1(C)C[N@@]1P(=O)(N1CCCCC1)[N@]1CC1(C)C	1857564428	QHQWZIKOHKQXGH-HZPDHXFCSA-N	271.345	2.769	50	1	CFGF	
Cc1ccc(C(=O)N/N=C/c2ccc(N(C)C)cc2)c(O)c1	98085104	RVGBCNOEGLTIJO-WOJGMQOQSA-N	297.358	2.531	50	1	CFGF	
COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1	95808372	HFSGSKYVXAIYET-GHRIWEEISA-N	290.363	2.650	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@]2(C)O[C@@H]2CCC(C=O)=C[C@@H]2C[C@@]21C	2356340509	QUVFNMMNIZJDRT-MTSZKFMLSA-N	292.375	2.801	50	1	CFGF	
c1ccc([C@]23OOCCCOO[C@H]2[C@H]2CC[C@H]3C2)cc1	101500165	FGNUKCUKECFEBN-QCEMKRCNSA-N	276.332	2.981	50	1	CFGF	
COc1ccc(C=CC(C)=NNC(=O)c2ccncc2)cc1	1857623355	TUSBBRJQHKILME-UHFFFAOYSA-N	295.342	2.909	50	1	CFGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CCl	587543803	LIVWMQALGZZKNY-OLZOCXBDSA-N	290.702	2.961	50	1	CFGF	
C=C1C[C@](CBr)(c2ccccc2)OC1=O	1911581190	LDPKNIPNYTUHLC-LBPRGKRZSA-N	267.122	2.780	50	1	CFGF	
CC(C)C1=CC(=O)[C@]2(C)OO[C@H]1[C@H]1[C@@H]2CC[C@H]1C	137634023	ZQOLEEAHZKXYOL-ALTYAODHSA-N	250.338	2.903	50	1	CFGF	
C=C1C[C@](CBr)(c2ccc(OC)cc2)OC1=O	1911574380	RQKYQCPUSOKGEO-ZDUSSCGKSA-N	297.148	2.789	50	1	CFGF	
C[C@H](Cl)C(=O)NCc1cc2c3c(cccc3n1)CC2	587209275	MQRMTSSTENFKTJ-VIFPVBQESA-N	274.751	2.577	50	1	CFGF	
C[C@H](Br)c1nc2ccc(C#N)cc2[nH]1	587008548	MKEWQPTZOFCVKI-LURJTMIESA-N	250.099	2.890	50	1	CFGF	
CC(=O)[C@@H]1O[C@H]2C[C@H]1C(C=O)=C1CC(C)(C)C[C@@H]1[C@@H]2C	2356869256	XKEIQYXJXBDRBA-PXLMAEHWSA-N	276.376	2.931	50	1	CFGF	
CC=CC#CC#Cc1ccc([C@H](O)CCl)s1	2356630347	MMMJOLFAYHLDBI-GFCCVEGCSA-N	250.750	2.951	50	1	CFGF	
CC(C)[C@]12C=C3[C@@](CC[C@@]3(C)O)(OO1)[C@@H](C)CC2	101652867	SKFOIZZOJVDBEP-ATGSNQNLSA-N	252.354	2.983	50	1	CFGF	
C=C1C[C@]2(Cc3ccccc3[C@H]2Br)OC1=O	1911578292	LVWLCOLJTCSGDL-DGCLKSJQSA-N	279.133	2.921	50	1	CFGF	
C[C@@H]1CO[C@@]2(O)CCC3=C[C@@H](OO)C[C@H](C)[C@@]3(C)[C@@H]12	238756845	MUKKKLAKEDIBSB-MOTZAQPNSA-N	268.353	2.582	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@]2(C)O[C@H]2CC/C(C=O)=C\[C@@H]2C[C@]21C	238744217	QUVFNMMNIZJDRT-OODPREBCSA-N	292.375	2.801	50	1	CFGF	
CCCNNC(=O)c1ccc(NCc2ccccc2)cc1	1857587069	GHXAGWZSAKFQHQ-UHFFFAOYSA-N	283.375	2.943	50	1	CFGF	
NNC(=O)c1cc(C[C@@H]2C[C@H]3CC[C@H]2C3)c2ccccc2n1	299872017	ZRTLSAGOCKKHIG-AVGNSLFASA-N	295.386	2.817	50	1	CFGF	
O=C(N/N=C/c1ccc2ccccc2c1O)c1ccccn1	5704953	XTZXOBSHPWEGJX-YBFXNURJSA-N	291.310	2.704	50	1	CFGF	
C=C1C(C)=C(C#N)C(=O)N1c1c(C)cccc1[N+](=O)[O-]	64746370	DOKODHXISCVIQX-UHFFFAOYSA-N	269.260	2.604	50	1	CFGF	
C=C1C[C@H](O)C=C(C)CC[C@H](C(C)C)[C@H](O)[C@@H]1OO	2356586366	WLCMBZTUSKXURS-APIJFGDWSA-N	270.369	2.525	50	1	CFGF	
COc1ccc(-c2cc(C#N)c(NNC(=O)C(C)C)[nH]2)cc1	40900643	FHTKISUGVLVJBH-UHFFFAOYSA-N	298.346	2.661	50	1	CFGF	
N[C@H](CCl)c1nc2cccc(Br)c2[nH]1	587009964	YDLYMRMITOHMCN-ZCFIWIBFSA-N	274.549	2.564	50	1	CFGF	
CC(C)[C@@H]1CC[C@@]2(C)C[C@H]3OO[C@@]12[C@H](OO)C=C3C=O	2356739666	RHLLNTAZVZVMSG-VYDRJRHOSA-N	282.336	2.515	50	1	CFGF	
O=C(/N=C1\SSC2=NCCN21)c1ccc(F)cc1F	34051861	XVWIDPCLMRLBKR-PTNGSMBKSA-N	299.327	2.528	50	1	CFGF	
C=C1CC[C@@H]2[C@@H](C=C(C=O)CCC1=O)[C@]2(C)COC(C)=O	2356617346	ZUWPSFKGEACNOM-BFYDXBDKSA-N	290.359	2.626	50	1	CFGF	
N#C/C(=C\c1ccccc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1	587188977	XFGWAOYDRTVUIA-IZZDOVSWSA-N	291.270	2.930	50	1	CFGF	
N#CC1=C(N)N(c2ccccc2)N=C2CCCC=C21	13838654	BOVWXAQWUPQKCW-UHFFFAOYSA-N	250.305	2.667	50	1	CFGF	
C=C1C[C@H](O)C=C(C)CC[C@H](C(C)C)[C@H](O)[C@H]1OO	2356586368	WLCMBZTUSKXURS-KBXIAJHMSA-N	270.369	2.525	50	1	CFGF	
O=C(CCl)Nc1cc([N+](=O)[O-])ccc1N1CCCCC1	34556384	FSSICQJTWYUGLT-UHFFFAOYSA-N	297.742	2.762	50	1	CFGF	
ClCCO[C@H]1CCCN(Cc2ccccc2)CO1	2356756115	UQYABIFLSXEAIG-CQSZACIVSA-N	269.772	2.838	50	1	CFGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C)Cl)O2	587374195	VCQQQLCZXNNPCV-SDBXPKJASA-N	253.729	2.928	50	1	CFGF	
C=C1[C@H](OO)CC[C@]2(C)CC[C@@](O)(C(C)(C)O)C[C@@H]12	85758383	DIAZVKLGQIVSQH-MXYBEHONSA-N	270.369	2.503	50	1	CFGF	
N#C/C=C/[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1	1772631163	IFSRXMXZMSULFT-LEANHWHLSA-N	292.346	2.959	50	1	CFGF	
O=C(N/N=C/c1ccccc1)c1ccc2c(c1)OCCCO2	1772627980	WLZIOACDDYPZLB-LDADJPATSA-N	296.326	2.612	50	1	CFGF	
COc1ccc(OC)c(NC(=O)C(C#N)=Cc2ccco2)c1	1857621895	QAYDGWQQJRBRSF-UHFFFAOYSA-N	298.298	2.842	50	1	CFGF	
C=C1C[C@@](CBr)(c2ccccc2F)OC1=O	1911577399	IZGNNNBDNSQPSW-GFCCVEGCSA-N	285.112	2.919	50	1	CFGF	
O=NN(CCCl)C(=O)N[C@H]1CC[C@H](CCl)CC1	299847062	RVQVPYQLKZEUTR-KYZUINATSA-N	282.171	2.716	50	1	CFGF	
O=C(N/N=C/c1cccs1)c1ccnc(Cl)c1	653710228	YCZQNKCJRJOVPC-VGOFMYFVSA-N	265.725	2.560	50	1	CFGF	
BrCc1nc2c(Br)ccnc2[nH]1	586971024	KPAYQBMXVNUEBK-UHFFFAOYSA-N	290.946	2.615	50	1	CFGF	
Cc1cccc(C(=O)/N=C2\SSC3=NCCN32)c1	34040050	RKHPYTPWVKDKAR-OWBHPGMISA-N	277.374	2.558	50	1	CFGF	
C[C@@H]1CCC[C@]2(C)C[C@H]3OO[C@@]12C=C3C(C)(C)O	2356420029	MEARYUDHAHZZAZ-LTZCYQRMSA-N	252.354	2.983	50	1	CFGF	
COc1ccc2ccc(=O)oc2c1C(C)=C(C)C=O	2356380543	JSPFGMUFGCFXKI-UHFFFAOYSA-N	258.273	2.794	50	1	CFGF	
Cc1c([C@@H](Cl)c2ccc(Cl)cc2)no[n+]1[O-]	6520626	XBICRVGFFOSQQW-VIFPVBQESA-N	259.092	2.598	50	1	CFGF	
O=C(O)C1CCC2(CC1)OOC1(CCCCC1)O2	72114555	DGMZQNAVGFBYCS-UHFFFAOYSA-N	256.298	2.596	50	1	CFGF	
CCCN(CCCl)[C@@H]1CCc2cc(O)c(O)cc2C1	29546420	AHGZCCQSSLOYRT-CYBMUJFWSA-N	283.799	2.906	50	1	CFGF	
CC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)C=O	13482385	QWZKEROSOALLJP-BYLNDYCFSA-N	292.375	2.705	50	1	CFGF	
C/C=C/C=C/C(=O)N/N=C/c1cccc(SC)c1	103170745	KPPXTNVZSNTJBP-TVOFJVDFSA-N	260.362	2.991	50	1	CFGF	
CCC(=O)C=C[C@]1(CC)C[C@@H](CC)[C@@H](CC(=O)OC)OO1	2356462652	ZYWPVHSWBXZTRP-XNRPHZJLSA-N	298.379	2.980	50	1	CFGF	
O=C(NNCCc1ccccc1)c1cc2ccccc2[nH]1	1857597948	ZADPZHMTSFEZGE-UHFFFAOYSA-N	279.343	2.645	50	1	CFGF	
C/C(=N\NC(=O)COc1ccccc1)c1ccc(C)s1	5618515	CHHCAWYDJYHTOC-FOWTUZBSSA-N	288.372	2.976	50	1	CFGF	
Cc1cccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c12	586907164	SZQJVDSLOOAOCO-UHFFFAOYSA-N	278.267	2.849	50	1	CFGF	
CO/C(O)=C1\C(C)=NC(C)=C(C#N)[C@@H]1c1cccnc1	40454599	INCMXHNQUZAXEC-MRPLLJTBSA-N	269.304	2.853	50	1	CFGF	
Cc1cc(N)c2c(c1)C(=O)CC1(CC(Br)C1)O2	587372004	JAPWLLOXVJJXMH-UHFFFAOYSA-N	296.164	2.839	50	1	CFGF	
C=C1[C@@H](OO)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3	43833468	ZIXBIPFUJKVHBO-SCDKZFQTSA-N	298.335	2.604	50	1	CFGF	
CCCCCNNC(=O)c1ccc(Br)cc1	261097609	FSOILGKPVXNZLM-UHFFFAOYSA-N	285.185	2.874	50	1	CFGF	
O=[N+]([O-])c1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587007722	HHSKFMJFYMBYAP-LURJTMIESA-N	260.080	2.990	50	1	CFGF	
OCCc1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587007547	FNPSTHMYHVBVAU-QMMMGPOBSA-N	259.136	2.616	50	1	CFGF	
Cc1ccc(CNNC(=O)c2cc3ccccc3n2C)cc1	96907816	ITJNJLNBFXEESA-UHFFFAOYSA-N	293.370	2.921	50	1	CFGF	
COCCN(C(=O)CCl)C(=C(C)C)c1ccco1	103191860	RDXIGNAWCUMFKE-UHFFFAOYSA-N	271.744	2.744	50	1	CFGF	
CC(=O)O[C@H]1CC[C@@]2(C)C[C@H]3C=C[C@]2(OO3)C1(C)C	195181540	NGYLJCKMMSTHAU-DHMWGJHJSA-N	266.337	2.774	50	1	CFGF	
O=C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	14177025	ZOYAJWNCGUMGKQ-UHFFFAOYSA-N	278.348	2.957	50	1	CFGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CCl	587543802	LIVWMQALGZZKNY-CHWSQXEVSA-N	290.702	2.961	50	1	CFGF	
O=C(N/N=C\c1cccc2cccnc12)c1ccccc1O	13139036	PFABDVUEADHXQA-ODLFYWEKSA-N	291.310	2.704	50	1	CFGF	
C[C@H](Cl)CC(=O)OC[C@H]1CCCN2CCCC[C@H]12	5833019	ROHPXULMYHXOLH-YNEHKIRRSA-N	273.804	2.812	50	1	CFGF	
C[C@@H]1CC[C@@H]2[C@@H](C)CO[C@@H]3O[C@@]4(C)CC[C@H]1[C@@]32OO4	100788937	BOQMASYCUFVXCR-CVEQBJKISA-N	268.353	2.868	50	1	CFGF	
NNC(=O)c1cc(C[C@H]2C[C@H]3CC[C@H]2C3)c2ccccc2n1	299872018	ZRTLSAGOCKKHIG-RWMBFGLXSA-N	295.386	2.817	50	1	CFGF	
C=C[C@](C)(O)C[C@@H](O)C=C(C)CC=CC(C)(C)OO	2356491123	CYTCKKBGLOBVNW-ZFWWWQNUSA-N	270.369	2.835	50	1	CFGF	
O=[S@](CCl)c1ccc(Br)cc1	36406355	BNZXDWZFYUCPDG-NSHDSACASA-N	253.548	2.753	50	1	CFGF	
C/C(=N/NC(=O)c1ccc(Cl)cc1)c1ccccn1	13119929	BRPAABKVWTVIPX-YVLHZVERSA-N	273.723	2.889	50	1	CFGF	
CCOc1c(CCl)[nH]c2ccc(S(C)(=O)=O)cc12	587649710	SJCPTFLRJITJQA-UHFFFAOYSA-N	287.768	2.709	50	1	CFGF	
C[C@H]1CO[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	3589612	BOQMASYCUFVXCR-AYECITQQSA-N	268.353	2.868	50	1	CFGF	
CCOC(=O)/C(C#N)=C/c1coc2cc(C)cc(C)c2c1=O	1856540	KGUSYBNSVVMEON-KPKJPENVSA-N	297.310	2.880	50	1	CFGF	
CC1(C)C[C@@H]2[C@@H]1C[C@@H]1O[C@@]1(C)C(=O)CC[C@@]2(O)CCl	2356595055	RFIWRYBHCKNUDG-VZBCLDGYSA-N	286.799	2.529	50	1	CFGF	
CCOC(=O)[C@@]1(C/C=C\CBr)CCCC1=O	31898803	YWSQFPBTYASBPB-MVZIDQBPSA-N	289.169	2.630	50	1	CFGF	
O=C(Nc1c(Cl)ncnc1Cl)C(Cl)Cl	653913931	YCGZURXMDQGIFH-UHFFFAOYSA-N	274.922	2.526	50	1	CFGF	
C[C@H](Br)c1nc2ccc([C@H](N)N=O)cc2[nH]1	587007896	FNWOHKJDZXEEKC-SSDLBLMSSA-N	283.129	2.743	50	1	CFGF	
N[C@H](CCl)c1nc2ccc(C(F)(F)F)cc2[nH]1	587009659	AZPYICPYNCGQCT-ZCFIWIBFSA-N	263.650	2.820	50	1	CFGF	
CC1=CC(=O)[C@@H]([C@](C)(O)CC=CC(C)(C)OO)CC1	2356457265	JNIVWXMXQDUVEE-SWLSCSKDSA-N	268.353	2.877	50	1	CFGF	
CC1(C)C=C2C(=O)C(C)(C)C(=O)C(C)(C)[C@]2(F)OO1	43706452	WEKXFYFGVKVLMR-CQSZACIVSA-N	270.300	2.523	50	1	CFGF	
Cn1c(=O)c2cc(Cl)ccc2n2cnc(CCl)c12	40862241	IVNZVVINRJLGRR-UHFFFAOYSA-N	282.130	2.578	50	1	CFGF	
C=C1C[C@@H]([C@H](Br)c2ccccc2)OC1=O	1911586643	YFWXGCJTSMTBIO-WDEREUQCSA-N	267.122	2.994	50	1	CFGF	
C[C@H]1CC[C@@]2(C)[C@@H](CC=C(C=O)[C@]2(O)C=O)C1(C)C	40891678	FTAWFMYQSHJCLA-DLKVLKDVSA-N	264.365	2.524	50	1	CFGF	
CC(=O)OCC1=C(C=O)[C@H]([C@@H]2CC[C@@H](C(C)C)C2=O)CC1	144967570	ITRSJJOQXWXAJO-KKUMJFAQSA-N	292.375	2.706	50	1	CFGF	
Cc1cc(F)c2[nH]c(-c3ccc4c(c3)C(=O)OC4=O)nc2c1	586906657	DWJAGDHMXAPADG-UHFFFAOYSA-N	296.257	2.988	50	1	CFGF	
CC(=O)O[C@@H]1CC(C=O)=CCC[C@@](C)(O)C=C[C@@H]1C(C)C	2356579926	LJPDGWZMSFNUPH-BRWVUGGUSA-N	294.391	2.807	50	1	CFGF	
Cc1nc2ccccc2n1Cc1nnc(CCl)o1	45253405	UXWBLCZDTFPPCO-UHFFFAOYSA-N	262.700	2.515	50	1	CFGF	
CCCCCSC(=S)NNC(=O)c1ccncc1	169336955	RWTGPPFIPZGSCY-UHFFFAOYSA-N	283.422	2.524	50	1	CFGF	
Cc1cc2nc(C(C)(C)NC(=O)CCl)[nH]c2cc1F	587009580	MANHXJVPIRCLAE-UHFFFAOYSA-N	283.734	2.601	50	1	CFGF	
Cn1cc(C(=O)c2coc3ccccc23)c(C(=O)Cl)n1	587280765	YCQTVMQBBQVVOF-UHFFFAOYSA-N	288.690	2.776	50	1	CFGF	
O=C(CCl)NC(=O)Nc1ccc(OC2CCCC2)cc1	40845821	PDQPSOOTGWUGHO-UHFFFAOYSA-N	296.754	2.895	50	1	CFGF	
CC[C@]1([C@H](C)Cl)NCCc2c1c(C(C)C)nn2C	962922225	QRBVNWHFCBYJIL-IINYFYTJSA-N	269.820	2.922	50	1	CFGF	
CCC(=O)N/N=C/c1ccc(OC)c(OC2CCCC2)c1	13535353	DCCQNMFXQKGDDO-GZTJUZNOSA-N	290.363	2.877	50	1	CFGF	
CCO[C@@H]1C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@@H]1Cl	587382108	OANIHFGMFHDHIL-BPLDGKMQSA-N	295.766	2.697	50	1	CFGF	
C=C1[C@@H]2CC=C(C=O)[C@@H](C=O)[C@@]2(C)[C@@H](OC)C[C@H]1C	2356511119	YXWNFPZXEUKCBB-BZRJDHSHSA-N	262.349	2.564	50	1	CFGF	
CN(C)C[C@@H](c1ccccc1)[Si]1(O)CCCCC1	196158359	DRDKHTNVEHREHS-HNNXBMFYSA-N	263.457	2.993	50	1	CFGF	
CCO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@@]23[C@@H](O1)O4	195237303	ZYEYXOUQBORZJP-TYSGWJLXSA-N	298.379	2.985	50	1	CFGF	
C[C@H](Br)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587008183	JFISBDHXCZCWGA-YFKPBYRVSA-N	270.086	2.927	50	1	CFGF	
Cc1c(CCCl)[nH]c2ccc(S(C)(=O)=O)cc12	587649246	NRAZWMVXSMEXID-UHFFFAOYSA-N	271.769	2.661	50	1	CFGF	
CCN(C#N)NC(=O)O[C@@H](C)CC1CCCCC1	13981569	PYDCJWGJEPYJRR-NSHDSACASA-N	253.346	2.789	50	1	CFGF	
CC1(C)[C@H]2CC=C(/C=N\NC(=O)c3ccccn3)[C@@H]1C2	95808743	DOULRLOOUIMZBZ-WJNVDMNUSA-N	269.348	2.790	50	1	CFGF	
CC[C@@]1(CCCl)c2ccsc2CCN1C(N)=O	962715241	QZTKEYIWBNXTGK-GFCCVEGCSA-N	272.801	2.919	50	1	CFGF	
CC(C)[C@]1(OO)C[C@]2(C)[C@@H](C)CCC(=O)[C@@H]2CC1=O	2356804237	AAZGBRYZIQGYTR-UOVKNHIHSA-N	268.353	2.855	50	1	CFGF	
C=C[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1	72175967	WNSBEJYLAVOPGB-KGLIPLIRSA-N	262.305	2.785	50	1	CFGF	
O=C(Cl)/C=C\C(=O)c1coc2cc([N+](=O)[O-])ccc12	587279391	IPSCWDCXVXSXNS-ARJAWSKDSA-N	279.635	2.845	50	1	CFGF	
BrCCCCc1nc2cccnc2[nH]1	586972461	SEMVKCMSAIVALQ-UHFFFAOYSA-N	254.131	2.676	50	1	CFGF	
C[C@@H]1CC[C@@H]2CCO[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]23OO4	169371066	VMIRHABKFDKEPK-BUCHIQEDSA-N	254.326	2.622	50	1	CFGF	
C=C[C@@](C)(O)C[C@H](O)C=C(C)CC=CC(C)(C)OO	2356491120	CYTCKKBGLOBVNW-UKRRQHHQSA-N	270.369	2.835	50	1	CFGF	
O=[S@@](CCCCN=C=S)Cc1cccs1	96922899	JRNAOKKTOAKMDU-OAHLLOKOSA-N	259.421	2.880	50	1	CFGF	
CC1=CC(=O)[C@H]([C@H](C)CC=CC(C)(C)OO)C[C@H]1O	2356442894	TZEWFOYXFPJVKT-KGYLQXTDSA-N	268.353	2.733	50	1	CFGF	
C=C(C)[C@@H](O)CCC(=C)[C@H]1COC2(CCCC2)OO1	43101093	BCHTVACSTFZHSD-UONOGXRCSA-N	268.353	2.877	50	1	CFGF	
Cc1c(F)ccc2nc(C(C)(C)NC(=O)CCl)[nH]c12	587009961	YAVZLDGPFKSJIW-UHFFFAOYSA-N	283.734	2.601	50	1	CFGF	
C=C(c1ccccc1)N(C[C@H]1CCCO1)C(=O)CCl	103188151	XJVVZOXUNRVDAI-CQSZACIVSA-N	279.767	2.904	50	1	CFGF	
C[C@@H](O)C[C@@]12C=C[C@]3(OO1)C(C)(C)CCC[C@@]3(C)O2	43946702	XHPATACTTWKSNK-NGFQHRJXSA-N	268.353	2.709	50	1	CFGF	
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3C[C@@]4(C)CC[C@@H]1[C@@]23OO4	43100074	RDMVKERHJKIKLQ-BKOIGALOSA-N	280.364	2.853	50	1	CFGF	
N#CC1=C(N)OC2=C(C1)C(=O)C[C@@H](c1ccccc1)C2	40900107	SECTTYYXRKUAGQ-LLVKDONJSA-N	266.300	2.501	50	1	CFGF	
COc1ccc(/C=C\C(C)=NNC(=O)c2ccncc2)cc1	254103548	TUSBBRJQHKILME-WCEBWLPNSA-N	295.342	2.909	50	3	CFGF	
O=[N+]([O-])c1cnc2[nH]c(CCCCBr)nc2c1	586972479	TXFTYUXONFFOTC-UHFFFAOYSA-N	299.128	2.584	50	1	CFGF	
O=C(N/N=C/c1ccc(O)cc1)OCc1ccccc1	28636772	ZXQWQVGPAAMFOQ-MHWRWJLKSA-N	270.288	2.653	50	1	CFGF	
CC(C=O)=CC=CCCC(=O)c1cc(O)ccc1O	2356852484	QPYCCRUSLVZJCE-UHFFFAOYSA-N	260.289	2.762	50	1	CFGF	
CCOC(=O)c1cc2c(ccn3cc(CCl)nc23)[nH]1	49124951	IWSMDMLZRZGCRN-UHFFFAOYSA-N	277.711	2.731	50	1	CFGF	
O=NN(CCF)C(=O)N[C@H]1CCSc2ccccc21	6117493	VPLAJPCKEDNTIT-JTQLQIEISA-N	283.328	2.886	50	1	CFGF	
CCCc1c(O)ccc2c1O[C@](CCl)(COC)CC2=O	587458504	KAGYAUMIZPFSHF-OAHLLOKOSA-N	298.766	2.934	50	1	CFGF	
Cc1ccc(/C=C(\C#N)c2nc3cc(=N)[nH]cc3[nH]2)cc1	587187883	MIBVDNUMQOEUIL-WUXMJOGZSA-N	275.315	2.743	50	1	CFGF	
Oc1nc2cc3nc(/C=C\CBr)[nH]c3cc2[nH]1	586973198	GQHBCRWHTHBBSC-UPHRSURJSA-N	293.124	2.553	50	1	CFGF	
CC#CC1=CC=C(C#CC#C[C@H](O)CCl)SS1	3790980	LGIIPOBYQDVGNC-NSHDSACASA-N	280.801	2.779	50	1	CFGF	biogenic
Cc1ccc(NC(=O)N/N=C/c2cccc(O)c2)cc1	103172892	YZEGFQWPQKVYJR-MHWRWJLKSA-N	269.304	2.856	50	1	CFGF	
Cc1ccc([C@]23OO[C@@]4(C)O[C@@](C)(CC[C@@H]42)O3)cc1	103019665	OHVLDHYNHYODMR-YJNKXOJESA-N	262.305	2.999	50	1	CFGF	
CCO/C(O)=C(C#N)/C=N/c1ccsc1C(C)=O	101475091	CFABZGPXPJUHKQ-OWJBTGGNSA-N	264.306	2.983	50	1	CFGF	
COC(=O)Cc1c(CCl)[nH]c2cc(F)ccc12	587632204	FYCKMWQUVVRXIT-UHFFFAOYSA-N	255.676	2.761	50	1	CFGF	
C[C@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]3OC(C)(C)OO[C@@]32[C@@H]1C	169321905	FFRVSIQAOWTEAA-TZKOLQNLSA-N	284.352	2.641	50	1	CFGF	
Cc1ccccc1C(=O)N/N=C\c1ccc([N+](=O)[O-])s1	33301738	JLJYIFYJCIMPHA-ZSOIEALJSA-N	289.316	2.729	50	1	CFGF	
COc1cccc(/C=N\NC(=O)CCc2ccccc2)c1	33280122	JEDITGKOELFWHS-AQTBWJFISA-N	282.343	2.778	50	1	CFGF	
Oc1nc(O)c2ccc(-c3cccc(N=C=S)c3)nc2n1	587562960	NUGXLOUFXRVJRB-UHFFFAOYSA-N	296.311	2.837	50	1	CFGF	
CCCCCCOC(=O)N/N=C/c1ccc([N+](=O)[O-])o1	38682469	MEGUTBJJDIKEDS-UKTHLTGXSA-N	283.284	2.828	50	1	CFGF	
O=C(O)CCCCCCC(=O)N/N=C/c1ccccc1	95808199	RDINWVGSHOERAS-FOWTUZBSSA-N	276.336	2.562	50	1	CFGF	
COC(C)(C)[C@@H](Br)c1nc2cnccc2[nH]1	586970741	FPASPWLKYNKXBH-VIFPVBQESA-N	284.157	2.819	50	1	CFGF	
C[C@@H]1CC[C@H]2[C@@H](C)CO[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	43845637	BOQMASYCUFVXCR-QLMDPUNJSA-N	268.353	2.868	50	1	CFGF	
Cc1ccnc2[nH]c(/C=C\CBr)nc12	586974234	SYUKXQBFNBEUIG-IHWYPQMZSA-N	252.115	2.674	50	1	CFGF	
C[C@@H]1CC[C@H]2CCO[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	43379890	VMIRHABKFDKEPK-JJEKRJTGSA-N	254.326	2.622	50	1	CFGF	
CC=CCCCCC(=O)[C@@H](C)C(=O)N1CC[C@@H](Cl)C1=O	2356347564	UMHAEHDRWGBOTH-VXGBXAGGSA-N	299.798	2.694	50	1	CFGF	
Fc1cc2nc(CBr)[nH]c2c(F)c1F	586972091	GBZMNFWGRDDJBK-UHFFFAOYSA-N	265.032	2.875	50	1	CFGF	
N[C@H](CCl)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587011568	SQGNNHWQVFALCF-ZCFIWIBFSA-N	281.640	2.959	50	1	CFGF	
CN(C)C(=O)Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	103196042	ADSXNLYGUMKUTR-UHFFFAOYSA-N	278.186	2.674	50	1	CFGF	
CCOC(=O)c1nc(-c2ccc(N=C=S)cc2)no1	28237405	RVCYLWDIQZYZOM-UHFFFAOYSA-N	275.289	2.648	50	1	CFGF	
ClC[C@H](Cl)c1nc2nc(Br)c[nH]c-2n1	587009294	ZNIOSHYCJPFQAX-VKHMYHEASA-N	295.955	2.586	50	1	CFGF	
CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]3CCC(C=O)=CC3=CC[C@@H]12	2356474410	RCGPWAAGVCTLSI-XLKGFZLASA-N	290.403	2.626	50	1	CFGF	
ClC[C@@H](Cl)c1nc2cc3cn[nH]c3cc2[nH]1	587007592	GNDMHUGBYHGBJT-ZCFIWIBFSA-N	255.108	2.958	50	1	CFGF	
C=C1C[C@@H]([C@@H](Br)c2ccccc2)OC1=O	1911586642	YFWXGCJTSMTBIO-QWRGUYRKSA-N	267.122	2.994	50	1	CFGF	
NC(=S)N=Nc1c(O)n(CCCl)c2ccccc12	253978794	HWYRKKLBMQDXHJ-UHFFFAOYSA-N	282.756	2.913	50	1	CFGF	
OCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	44086934	MQHTWRYTIUOTDK-UHFFFAOYSA-N	294.391	2.996	50	1	CFGF	
C=CCN(CC=C)P(=O)(N(CC=C)CC=C)N1CC1	95705720	NMMIEUPRUWNDCZ-UHFFFAOYSA-N	281.340	2.758	50	1	CFGF	
Cc1cccc(NNC(=O)C(=O)c2c[nH]c3ccccc23)c1	13781208	AWYFFVNNJPXNDM-UHFFFAOYSA-N	293.326	2.802	50	1	CFGF	
O=C/C(=C/c1cc(O)cc(O)c1)c1ccc(O)cc1	96284010	RHCJQASNKYJZJN-XGICHPGQSA-N	256.257	2.543	50	1	CFGF	
COc1ccc(C(=O)N(C)/N=C/c2ccccc2)cc1OC	95552301	FQLBTEBXAAOOPD-LDADJPATSA-N	298.342	2.810	50	1	CFGF	
CC1=NN(C(=O)CCl)[C@H](c2cc(Cl)ccc2O)C1	653738910	PISFZLGBNDTOLL-JTQLQIEISA-N	287.146	2.934	50	1	CFGF	
Cn1c(CCCC(=O)O)nc2ccc(NCCCl)cc21	211282954	IBXWRPLRCOEXIL-UHFFFAOYSA-N	295.770	2.631	50	1	CFGF	
CC(C)(F)[C@H](Br)c1nc2cc(=N)[nH]cc2[nH]1	587086569	DKUITOPERFUITM-MRVPVSSYSA-N	287.136	2.555	50	1	CFGF	
C/C(=N/NC(=O)c1ccccc1Cl)c1ccccn1	13113532	ZZVQLAKQSOCBHX-YVLHZVERSA-N	273.723	2.889	50	1	CFGF	
CN(/N=N/c1ccc(C#N)cc1)C(=O)Cc1ccc(O)cc1	1857743916	JNJIUTJYLVCMHD-VHEBQXMUSA-N	294.314	2.964	50	1	CFGF	
CCC(=O)C=C[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1	2356462649	ZYWPVHSWBXZTRP-DUVNUKRYSA-N	298.379	2.980	50	1	CFGF	
CC1(C)[C@H](O)[C@H](O)C[C@@]2(C)[C@@H]1CC=C1C=C(C=O)CC[C@@H]12	2356474408	RCGPWAAGVCTLSI-CWIFOLKKSA-N	290.403	2.626	50	1	CFGF	
Oc1ccc2nc(/C=C/CBr)[nH]c2c1	586973418	JXEGPEJVODPQAB-OWOJBTEDSA-N	253.099	2.677	50	1	CFGF	
C[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	43845827	HELPBKTZDAZMOC-AXWZBMJISA-N	254.326	2.621	50	1	CFGF	
CCC[C@@H](C)NNC(=O)Cc1c[nH]c2ccccc12	1857603440	KWUYYQBZOLFHBS-LLVKDONJSA-N	259.353	2.520	50	1	CFGF	
C[C@H](Cl)c1ccc(NCCCN)c([N+](=O)[O-])c1	28644953	YDDPGVMQPXDRSI-QMMMGPOBSA-N	257.721	2.655	50	1	CFGF	
CC(C)c1csc(C(=O)N/N=C/c2ccc(O)cc2)n1	45261249	DWYCLLQLACXFRM-VIZOYTHASA-N	289.360	2.736	50	1	CFGF	
CCCCC[C@@]1(OC)CC[C@@H](CC(=O)NCC)OO1	14165870	NHXNFIDLRSGCSD-JSGCOSHPSA-N	273.373	2.546	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@]2(C)C[C@H]3CC[C@@]2(OO3)C1(C)C	253633219	GNQFBOZHHSYHCB-QHSBEEBCSA-N	268.353	2.998	50	1	CFGF	
COC[C@@]1(CCl)c2c(F)cccc2C[C@H]2CCCN21	963104481	UQZFWRQKSZMGFQ-DOMZBBRYSA-N	283.774	2.927	50	1	CFGF	
O=[N+]([O-])c1ccc(C[S@](=O)CCCCN=C=S)cc1	96922892	KKUGTQOHGGTPBA-IBGZPJMESA-N	298.389	2.727	50	1	CFGF	
O=C(O)CCCCCCC(=O)N/N=C/c1ccc(F)cc1	95808442	YSOZNTLXRSUMFQ-GZTJUZNOSA-N	294.326	2.701	50	1	CFGF	
CC(C)(C)C(=O)Nc1nc(CN=C=S)cs1	27213858	GLHZCEGLWKPZLY-UHFFFAOYSA-N	255.368	2.731	50	1	CFGF	
Oc1cc(-c2ccco2)c(O)n1-c1ccnc(CCl)n1	587939669	IHWDSATYDACDEJ-UHFFFAOYSA-N	291.694	2.677	50	1	CFGF	
CC(C)(F)[C@@H](Br)c1nc2cnncc2[nH]1	587087813	VKYPAYJJEWZVAL-ZETCQYMHSA-N	273.109	2.537	50	1	CFGF	
CC[C@@H](C)[C@]1(CCl)N[C@H](C(=O)O)Cc2cc(F)ccc21	962926544	XBTUXSLQMLEDKI-DVJZZOLTSA-N	299.773	2.905	50	1	CFGF	
CO[C@@H]1O[C@H]2C[C@H]1C(C=O)=C1CC(C)(C)C[C@H]1[C@H]2C	2356822049	FRNTWFACHLMROJ-YRRINSJYSA-N	264.365	2.945	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@@]23C[C@@H]1OO[C@@]2(C)C(=O)CCC3(C)C	169543661	KLVLZPYIONMIPB-KNPMLCFXSA-N	296.363	2.567	50	1	CFGF	
C[C@@H]1CO[C@@]2(O)CCC3=C[C@H](OO)C[C@H](C)[C@@]3(C)[C@@H]12	238756834	MUKKKLAKEDIBSB-GHUJQMIUSA-N	268.353	2.582	50	1	CFGF	
N#Cc1ccc2c(C(=O)/C=C/C(=O)Cl)coc2c1	587277999	BYHWNDBBRSQXQH-ONEGZZNKSA-N	259.648	2.809	50	1	CFGF	
COc1cccc2c3c(cnc12)CCN[C@H]3CCl	963060441	SRIALJZDWNLQPS-NSHDSACASA-N	262.740	2.669	50	1	CFGF	
Cc1cc2[nH]c(-c3ccc4c(c3)C(=O)OC4=O)nc2c(C)n1	586906048	HFCDUUHYIBLSLP-UHFFFAOYSA-N	293.282	2.552	50	1	CFGF	
O=C1OC(=O)c2cc(-c3nc4ccnc(Cl)c4[nH]3)ccc21	586906932	HNFNWGGBNZTZNH-UHFFFAOYSA-N	299.673	2.589	50	1	CFGF	
C=C1C[C@H](O)C=C(C)CC[C@H](C(C)C)[C@@H](O)[C@@H]1OO	2356586367	WLCMBZTUSKXURS-KBUPBQIOSA-N	270.369	2.525	50	1	CFGF	
CC[C@H](C)[C@@]1(CCl)N[C@H](C(=O)O)Cc2cc(F)ccc21	962926545	XBTUXSLQMLEDKI-DYQSUWPFSA-N	299.773	2.905	50	1	CFGF	
CC(=O)c1ccc(NC(=O)/C(C#N)=C(\O)C2CC2)cc1	100785267	GJZJLICYLIUVBT-YPKPFQOOSA-N	270.288	2.573	50	1	CFGF	
C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	43845877	RDMVKERHJKIKLQ-MESWBBPLSA-N	280.364	2.853	50	1	CFGF	
CCC(=O)/C=C/[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1	44431607	ZYWPVHSWBXZTRP-AKHNQNMBSA-N	298.379	2.980	50	1	CFGF	
O=C(O)c1ccc(N(CCCl)CCCl)cc1F	26393511	AAJCGAWHDXLHII-UHFFFAOYSA-N	280.126	2.808	50	1	CFGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C)Cl)O2	587374186	VCQQQLCZXNNPCV-AMIZOPFISA-N	253.729	2.928	50	1	CFGF	
COC(=O)[C@H](Cl)c1[nH]c2cc([N+](=O)[O-])ccc2c1C	587643291	CSOCOUCORCRSPS-SNVBAGLBSA-N	282.683	2.837	50	1	CFGF	
COc1cc2c3c(c1)O[C@@](C)(CCCl)[C@@H](C2)C3=O	587422135	PPQXHGXRQWUYPY-HZMBPMFUSA-N	266.724	2.830	50	1	CFGF	
CN1CCc2cn(C)nc2[C@@H]1c1cccc(CCl)c1	963953807	DHGGJWMMYOWBEU-HNNXBMFYSA-N	275.783	2.736	50	1	CFGF	
O=[P@@]1(Oc2ccccc2)NC[C@@H](Br)CO1	105222264	HLKXTLYXRRTOJR-GLEZIHRCSA-N	292.069	2.557	50	1	CFGF	
O=C1CN(CCCCCCl)c2ccc([N+](=O)[O-])cc2N1	38242676	PUSMOIBLJHQOJQ-UHFFFAOYSA-N	297.742	2.762	50	1	CFGF	
COc1ccc(/C=C(\C#N)C(=O)c2ccc[nH]2)cc1	95592195	LUPBFEAFNZWDAI-FMIVXFBMSA-N	252.273	2.813	50	1	CFGF	
Cc1cncc2nc(CCCCBr)[nH]c12	586972471	SRVHIUYQRIKGTR-UHFFFAOYSA-N	268.158	2.984	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@]2(C)C[C@@H]3C=C[C@]2(OO3)C1(C)C	43676810	NGYLJCKMMSTHAU-MXYBEHONSA-N	266.337	2.774	50	1	CFGF	
C=C1C[C@H](O)C=C(C)CC[C@H](C(C)C)[C@@H](O)[C@H]1OO	2356586369	WLCMBZTUSKXURS-TUVASFSCSA-N	270.369	2.525	50	1	CFGF	
Cc1ccccc1[S@@](=O)CCCCN=C=S	1857534249	AOPHRDOQRGDKDJ-INIZCTEOSA-N	253.392	2.986	50	1	CFGF	
C/C(=N\NC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(C)cc1	58506581	JTLUFXYKTQDFKP-XNTDXEJSSA-N	287.275	2.650	50	1	CFGF	
CC1=NN(C(=O)CCl)[C@@H](c2cc(Cl)ccc2O)C1	653738911	PISFZLGBNDTOLL-SNVBAGLBSA-N	287.146	2.934	50	1	CFGF	
COC(=O)c1ccccc1SSc1n[nH]c(C)n1	103211246	SODBCWAQAREDLM-UHFFFAOYSA-N	281.362	2.699	50	1	CFGF	
C[C@H]1Oc2ccccc2C=C1/C=N/NC(=O)c1ccco1	1772576246	AAEFNIICOIFHSA-JDAJCMJVSA-N	282.299	2.860	50	1	CFGF	
CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@]42OO3	169332620	SXYIRMFQILZOAM-ROBKQQOBSA-N	298.379	2.841	50	1	CFGF	
CC(=O)[C@@H]1O[C@H]2C[C@H]1C(C=O)=C1CC(C)(C)C[C@H]1[C@H]2C	2356869255	XKEIQYXJXBDRBA-CHIYKUSMSA-N	276.376	2.931	50	1	CFGF	
O=C(OC1CSSC1)c1ccc([N+](=O)[O-])cc1	96283340	BTFVSOYSFFEQSC-UHFFFAOYSA-N	271.319	2.515	50	1	CFGF	
N[C@@H](N=O)c1ccc2nc(/C=C\CBr)[nH]c2c1	586973751	NXWBETKVYCWPKT-BVBSBALXSA-N	295.140	2.695	50	1	CFGF	
CCCCN[P@@](=O)([N@]1CC1(C)C)[N@@]1CC1(C)C	1857536035	TZISQWAHBJXTHW-SCAQPMJSSA-N	259.334	2.673	50	1	CFGF	
CC1=CC[C@@H]([C@@](C)(O)CC=CC(C)(C)OO)CC1=O	2356478355	BCEJGYIGBYZFKB-DOMZBBRYSA-N	268.353	2.877	50	1	CFGF	
COc1ccc2c(c1)[C@@]13CC=C(C=O)C[C@@H]1[C@H](C2)N(C)CC3	100956464	DYFJYLJLJRNDLF-QYZOEREBSA-N	297.398	2.729	50	1	CFGF	
COc1ccc(C2=NO[C@H](CCl)CC2)cc1OC	40828862	GYIJAUYVFDCYHK-JTQLQIEISA-N	269.728	2.826	50	1	CFGF	
COc1cc2nc(/C=C/CBr)[nH]c2cc1OC	586973618	MIXAYVXKCKCCGE-ONEGZZNKSA-N	297.152	2.988	50	1	CFGF	
CC1(C)C[N@]1P(=O)(N1CCCCC1)[N@@]1CC1(C)C	1857564427	QHQWZIKOHKQXGH-HOTGVXAUSA-N	271.345	2.769	50	1	CFGF	
O=C(NN[C@H](c1ccccc1)C(F)(F)F)c1ccncc1	6575703	LYWZPIZZDUIKQY-GFCCVEGCSA-N	295.264	2.620	50	1	CFGF	
Cc1nnc(-c2ccc3c(c2)OOc2ccccc2C3=O)o1	34801120	GUBSMSKAJGRJGC-UHFFFAOYSA-N	294.266	2.962	50	1	CFGF	
COc1ccc(/C=N/N(C)C(=O)c2ccccc2)cc1OC	95554858	ZKKIMIBBUMDNHP-LDADJPATSA-N	298.342	2.810	50	1	CFGF	
CCCCC[C@]1(OC)CC[C@@H](CC(=O)OC)OO1	14141047	JKKOPOHLRXSFFB-WCQYABFASA-N	260.330	2.583	50	1	CFGF	
CCC[C@]12CC[C@H]3[C@H](C)CC[C@H]4CC(=O)O[C@H](O1)[C@@]43OO2	44247158	VNQRXNRTHBNAFH-XFCPKUOGSA-N	296.363	2.929	50	1	CFGF	
COC(=O)[C@H](Cl)c1cc2c3c(cccc3n1)CC2	587209477	QDRUCURKFVTUBV-CYBMUJFWSA-N	261.708	2.786	50	1	CFGF	
C=C[C@]1(C)CC[C@H]([C@H](C)[C@@]2(O)C[C@@H](C(=C)C)OO2)O1	2356614485	WUGHBEWHQCBIIZ-XPABHHOTSA-N	268.353	2.731	50	1	CFGF	
NC(=O)N/N=C/c1ccc(Sc2ccccc2)cc1	21799	GZGFWFKRWZLNPA-MHWRWJLKSA-N	271.345	2.840	50	1	CFGF	
CC1=CC(=O)[C@@](O)([C@H](C)CC=CC(C)(C)OO)CC1	2356565130	QCTGKJGMUQLCDH-DOMZBBRYSA-N	268.353	2.877	50	1	CFGF	
C=C(CCCO)[C@H]1COC2(OO1)C1CC3CC(C1)CC2C3	43781061	SSPKBIKNQWBOFF-OBYDGYHJSA-N	294.391	2.815	50	1	CFGF	
CC[C@]1(CCCl)c2ccsc2CCN1C(N)=O	962715246	QZTKEYIWBNXTGK-LBPRGKRZSA-N	272.801	2.919	50	1	CFGF	
COC(=O)Cc1c(CCl)nc2cccc3c2c1CC3	587208780	ASFNVWDCQNJEIQ-UHFFFAOYSA-N	275.735	2.788	50	1	CFGF	
O[C@@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3	621476370	HWCZJJWHPDTSEL-HXFJTEJXSA-N	280.364	2.748	50	1	CFGF	
COC(=O)[C@H](Cl)c1[nH]c2cccc([N+](=O)[O-])c2c1C	587644207	PVRFAPKEWSJYMO-SNVBAGLBSA-N	282.683	2.837	50	1	CFGF	
CCOC(=O)c1c(CCl)[nH]c2cc([N+](=O)[O-])ccc12	587644330	VCSSFWGVXAFAGO-UHFFFAOYSA-N	282.683	2.992	50	1	CFGF	
CC[C@@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	95553901	BUAVRCQVNCULDL-OSRHWTBPSA-N	296.363	2.785	50	1	CFGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C)Cl)O2	587374194	VCQQQLCZXNNPCV-OQPBUACISA-N	253.729	2.928	50	1	CFGF	
CC(=O)OCC[C@@]1(C)C[C@]2(CCC[C@@H](C)C2)OO1	169361891	WXENBGKOKGMJKY-KWCYVHTRSA-N	256.342	2.999	50	1	CFGF	
COc1cc(/C=C/C2=C(C#N)C(=O)OC2(C)C)ccc1O	1628983	UTXGSIPKWAJKLC-GQCTYLIASA-N	285.299	2.570	50	1	CFGF	
COC(=O)[C@@H](Cl)c1cc2c3c(cccc3n1)CC2	587209479	QDRUCURKFVTUBV-ZDUSSCGKSA-N	261.708	2.786	50	1	CFGF	
C[C@H](Br)c1nc2cc3nc(O)[nH]c3cc2[nH]1	587008061	GTNJQJKIAQPNAJ-BYPYZUCNSA-N	281.113	2.601	50	1	CFGF	
N[C@H](CCl)c1nc2cc(Cl)c(Cl)nc2[nH]1	587010654	MMGPRLYTMMGONZ-SCSAIBSYSA-N	265.531	2.503	50	1	CFGF	
C[C@H]1CC[C@@H]2[C@@H](C)CO[C@@H]3O[C@]4(C)CC[C@H]1[C@]32OO4	103133564	BOQMASYCUFVXCR-GLHOCLSYSA-N	268.353	2.868	50	1	CFGF	
C/C=C1\C(=O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	43834137	MOBMDTYGUAJFKI-XPWHLDINSA-N	294.347	2.705	50	1	CFGF	
C[C@H](Br)c1nc2cc3cn[nH]c3cc2[nH]1	587009199	WVFWWFYHXCSGAY-YFKPBYRVSA-N	265.114	2.895	50	1	CFGF	
CC1(C)CC(/C=C2/OC(=O)c3ccccc32)=C(C#N)C(=O)O1	1630851	LATPGGDHRBXODC-VGOFMYFVSA-N	295.294	2.744	50	1	CFGF	
CC1=CC(=O)[C@H]([C@H](C)CC=CC(C)(C)OO)C[C@@H]1O	2356442896	TZEWFOYXFPJVKT-WXHSDQCUSA-N	268.353	2.733	50	1	CFGF	
COc1ccc2[nH]cc(/C(C#N)=C(\N)c3cccnc3)c2c1	224234314	LUUWOTXLVLEYTC-VKAVYKQESA-N	290.326	2.922	50	1	CFGF	
CC(C)C1=CC(=O)[C@@]2(C)OO[C@@H]1[C@H]1[C@@H]2CC[C@H]1C	196884476	ZQOLEEAHZKXYOL-JFYYGXDOSA-N	250.338	2.903	50	1	CFGF	
CN1CCc2cn(C)nc2[C@]1(CCl)c1ccc(F)cc1	963955706	RRJBFHPBUKHYHY-HNNXBMFYSA-N	293.773	2.530	50	1	CFGF	
N[C@@H](N=O)c1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587009097	VBISHYIJFFDCLL-RCOVLWMOSA-N	273.123	2.805	50	1	CFGF	
COc1ccc([C@]23OO[C@@]4(C)O[C@@](C)(CC[C@@H]42)O3)cc1	103022795	VNTULQODMIUSTM-YJNKXOJESA-N	278.304	2.699	50	1	CFGF	
C[C@@H]1CC[C@H]2C(C)(C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	43872215	GLDMCEUEFLSGRV-WOKFAWRRSA-N	296.363	2.785	50	1	CFGF	
N[C@H](CCl)c1nc2cccc(C(F)(F)F)c2[nH]1	587010428	KIRGKKYOEJVZSB-ZCFIWIBFSA-N	263.650	2.820	50	1	CFGF	
C=CCN(CC=C)c1ccc(/C=C(\C#N)C(=O)O)cc1	205336277	AISGAELWENFDCQ-SDNWHVSQSA-N	268.316	2.857	50	1	CFGF	
CCOc1c(SS)cnn(-c2ccccc2)c1=O	45393163	WVTSAPMXYGPKMJ-UHFFFAOYSA-N	280.374	2.568	50	1	CFGF	
Oc1nc2cc3nc(/C=C/CBr)[nH]c3cc2[nH]1	586973195	GQHBCRWHTHBBSC-OWOJBTEDSA-N	293.124	2.553	50	1	CFGF	
C#C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1	100785223	WZJQHLVRMUFYHZ-KHPPLWFESA-N	280.205	2.613	50	1	CFGF	
C[C@]1(Br)C[C@H](Cl)[C@H](Cl)C[C@@H]1C=O	103625696	JPTDKCBWWOESPX-NGJRWZKOSA-N	273.985	2.964	50	1	CFGF	
N#C/C=C1/NN(Cc2ccc(F)cc2)C(=O)c2ccccc21	957654778	SITZHRVSDRZLCJ-CXUHLZMHSA-N	293.301	2.851	50	1	CFGF	
C[C@@H](CCl)NC(=O)Nc1ccc2c(c1)CCC2	27557150	HBBRUINQEITNOT-VIFPVBQESA-N	252.745	2.924	50	1	CFGF	
O=C1c2ccccc2C(=O)N1Nc1nc(CCl)cs1	653708005	DOYALRNFUWPBPD-UHFFFAOYSA-N	293.735	2.505	50	1	CFGF	
Cc1cc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2cc1F	586905899	GCQZIFUYZNISIL-UHFFFAOYSA-N	296.257	2.988	50	1	CFGF	
O=C(N/N=C/c1ccc(O)cc1)c1cnc2ccccc2c1	1857762725	FIHGFJOAULEBFG-VXLYETTFSA-N	291.310	2.704	50	1	CFGF	
C[C@@H]1CC[C@@H]2[C@@H](C)CO[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4	169305737	BOQMASYCUFVXCR-NKHBCJIASA-N	268.353	2.868	50	1	CFGF	
CCO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@@]23[C@H](O1)O4	169339726	ZYEYXOUQBORZJP-PTPFZMSRSA-N	298.379	2.985	50	1	CFGF	
Cc1ccc(/C=C(\C#N)n2nnc3ncccc32)cc1	1857749759	OHBFMIWIKCRKJV-UKTHLTGXSA-N	261.288	2.656	50	1	CFGF	
CC1=CC(=O)[C@H]([C@@H](C)CC=CC(C)(C)OO)C[C@H]1O	2356442895	TZEWFOYXFPJVKT-WCFLWFBJSA-N	268.353	2.733	50	1	CFGF	
BrCc1nc2cncc(Br)c2[nH]1	586971475	SQJFLPLHSBMYQU-UHFFFAOYSA-N	290.946	2.615	50	1	CFGF	
CCCCC[C@@]1(OC)CC[C@@H](CC(=O)OC)OO1	14141045	JKKOPOHLRXSFFB-AAEUAGOBSA-N	260.330	2.583	50	1	CFGF	
C[C@@H]1CC[C@@H]2CCO[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	169371065	VMIRHABKFDKEPK-WNWFYDSVSA-N	254.326	2.622	50	1	CFGF	
S=C(SSc1ncccn1)N1CCCCC1	1857629071	GNPCHOLQXPSCRA-UHFFFAOYSA-N	271.436	2.988	50	1	CFGF	
O=C(NN/C=C1\C=Nc2ccccc21)c1cccs1	13126687	NUYJJRIKFYXGQL-MDZDMXLPSA-N	269.329	2.740	50	3	CFGF	
CN1CCc2cnn(C)c2[C@]12CCCCC[C@H]2Cl	963954874	MKYXLOJWGDKYAK-TZMCWYRMSA-N	267.804	2.675	50	1	CFGF	
CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@@]2(C)C(=O)CCC3(C)C	102842540	KLVLZPYIONMIPB-GVAFMPQTSA-N	296.363	2.567	50	1	CFGF	
C[C@@H]1C(=O)O[C@H]2[C@@H]3[C@@](C)(CC=C[C@@]3(C)OO)CC[C@H]12	2356566758	STPABWNXXWUEBW-LXAZIXBXSA-N	266.337	2.789	50	1	CFGF	
c1ccc(C2(c3ccccc3)OOC[C@H]3O[C@@H]32)cc1	100804798	FEDKFGDCANDMME-CABCVRRESA-N	254.285	2.659	50	1	CFGF	
C[C@]1(Br)C[C@H](Cl)[C@H](Cl)C[C@H]1C=O	621430904	JPTDKCBWWOESPX-YWIQKCBGSA-N	273.985	2.964	50	1	CFGF	
C[C@@]1(O)CCC[C@]2(C)CCC3=C(CCl)C(=O)O[C@@H]3[C@@H]12	40379273	CFLKWGYYCQOMNA-CTHBEMJXSA-N	284.783	2.798	50	1	CFGF	
CC12CC(C34CC5CC(CC(C5)C3)C4)(OO1)OO2	205075305	XIHSNPUVANPXDR-UHFFFAOYSA-N	252.310	2.929	50	1	CFGF	
NC(=S)/N=N/c1c(O)n(CCCl)c2ccccc12	101817661	HWYRKKLBMQDXHJ-CCEZHUSRSA-N	282.756	2.913	50	1	CFGF	
O=[S@@](CCl)c1ccc(Br)cc1	36406354	BNZXDWZFYUCPDG-LLVKDONJSA-N	253.548	2.753	50	1	CFGF	
COC(=O)c1[nH]c2cccc(F)c2c1CCCl	587633154	UALOZUVNDQQDSQ-UHFFFAOYSA-N	255.676	2.875	50	1	CFGF	
NC(=O)N/N=C/c1ccc(Oc2ccccc2F)cc1	27315030	FXGVKAGWKGONDY-RQZCQDPDSA-N	273.267	2.620	50	1	CFGF	
CC[C@H](C)[C@]1(CCl)N[C@H](C(=O)O)Cc2cc(F)ccc21	962926546	XBTUXSLQMLEDKI-FGEZKYSXSA-N	299.773	2.905	50	1	CFGF	
CCCCC[C@]1(OC)CC[C@H](CC(=O)OC)OO1	14141050	JKKOPOHLRXSFFB-DGCLKSJQSA-N	260.330	2.583	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@@]2(C)C[C@@H]3CC[C@@]2(OO3)C1(C)C	169306187	GNQFBOZHHSYHCB-MYZSUADSSA-N	268.353	2.998	50	1	CFGF	
Cc1cccc(/C=N\NC(=O)c2cccc(Cl)c2)n1	35063167	ZZOFMZRSKDHXJI-SXGWCWSVSA-N	273.723	2.807	50	1	CFGF	
COc1cc2c3c(c1)O[C@]1(CCC[C@@H]1Cl)[C@@H](C2)C3=O	587422872	VPHSXYUBAJXBNN-ITDIGPHOSA-N	278.735	2.973	50	1	CFGF	
Fc1cnc(Cl)c2[nH]c(CBr)nc12	586972403	PRDKYPQPISNCOH-UHFFFAOYSA-N	264.485	2.645	50	1	CFGF	
C[C@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3OC(C)(C)OO[C@@]32[C@@H]1C	169321910	FFRVSIQAOWTEAA-QVBBEWGPSA-N	284.352	2.641	50	1	CFGF	
C=C(c1ccc(C)cc1)[C@@H]1COC2(CCC(O)CC2)OO1	43523578	AGSYCZHLGKNQCG-CGZBRXJRSA-N	290.359	2.986	50	1	CFGF	
O=C(N/N=C/c1ccncc1)[C@@H]1[C@H]2CCCCCC[C@H]21	263592127	RWKHLDAEDJJTDQ-IVVYRRHHSA-N	271.364	2.748	50	3	CFGF	
C/C(=N/NC(=O)c1ccncc1)c1c[nH]c2ccccc12	27474354	KNGXVNSXALTXNI-ODLFYWEKSA-N	278.315	2.717	50	1	CFGF	
CCOc1ccc(NC(=O)N/N=C/c2ccccc2O)cc1	103198201	KXMXWTYJMDZKAE-GZTJUZNOSA-N	299.330	2.947	50	1	CFGF	
C1CC2(CCO1)OOC1(O2)C2CC3CC(C2)CC1C3	43481727	URYUVMMWDVHDJZ-UHFFFAOYSA-N	266.337	2.624	50	1	CFGF	
O=C(CCCCl)Nc1nnc(-c2ccncc2)s1	1857618234	XHYQUMYDSROHSR-UHFFFAOYSA-N	282.756	2.558	50	1	CFGF	
C=C1CC[C@H](C(C)C)C=C[C@](C)(O)[C@@H](O)C[C@H]1OO	2356434784	DWYGOBYINKRDAC-XGUBFFRZSA-N	270.369	2.525	50	1	CFGF	
NC(=O)N/N=C/c1ccc(Oc2cc(F)cc(F)c2)cc1	27311224	YJPVVRHMIMEGPY-QGMBQPNBSA-N	291.257	2.759	50	1	CFGF	
OCC1=CC=C(COc2ccccc2O)SS1	6567960	WMKLJYUHXOQZPO-UHFFFAOYSA-N	268.359	2.926	50	1	CFGF	
N#C/C(=C/c1ccccc1)c1nc2ccnc(O)c2[nH]1	587188580	TYSBGPIDIDZGNV-FLIBITNWSA-N	262.272	2.728	50	1	CFGF	
CC(=O)O[C@H]1CC[C@@]2(C)C[C@@H]3C=C[C@]2(OO3)C1(C)C	43676815	NGYLJCKMMSTHAU-JURCDPSOSA-N	266.337	2.774	50	1	CFGF	
COC(=O)[C@@H](Cl)c1[nH]c2cc([N+](=O)[O-])ccc2c1C	587643290	CSOCOUCORCRSPS-JTQLQIEISA-N	282.683	2.837	50	1	CFGF	
N[C@H](N=O)c1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587009095	VBISHYIJFFDCLL-IMTBSYHQSA-N	273.123	2.805	50	1	CFGF	
CN(C)/C=C(/C#N)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587513409	SHJAAHIELFBVHQ-QAAVPBIRSA-N	296.370	2.868	50	1	CFGF	
N#Cc1ccc2nc(/C=C\CBr)[nH]c2c1	586974560	XWKDIUKARMVAJV-UPHRSURJSA-N	262.110	2.843	50	1	CFGF	
N#C/C=C1/c2ccccc2N=C(NCCN)c2ccccc21	40655852	LKQLSKMGPWFCMU-NTEUORMPSA-N	288.354	2.582	50	1	CFGF	
N#C/C(=C\COC(=O)c1ccc(Cl)cc1Cl)CO	40480280	GUTWMQVVIGLJIG-FPYGCLRLSA-N	286.114	2.592	50	1	CFGF	
O=C1OC(=O)c2cc(-c3nc4cccc(F)c4[nH]3)ccc21	586906412	MDTBBUFQLRKYNQ-UHFFFAOYSA-N	282.230	2.680	50	1	CFGF	
OCCc1ccc2nc(/C=C/CBr)[nH]c2c1	586972761	BCTPRKSRDNIYGL-OWOJBTEDSA-N	281.153	2.506	50	1	CFGF	
Cc1ccc(C(=O)N/N=C2\C[C@H]3CC=C[C@@H]23)c(C)c1	6052764	BVHBLKMOIIUOBU-TVLZRCRESA-N	254.333	2.985	50	3	CFGF	
COc1ccc2c(c1)CC/C2=N\NC(=O)c1ccccc1	4526390	TWUFMAPFVPTOQR-FBMGVBCBSA-N	280.327	2.776	50	3	CFGF	
Cc1csc(/C(C#N)=C2\C(=O)Nc3ccc(F)cc32)n1	25316065	LJGHSLYZFGOUGX-BENRWUELSA-N	285.303	2.977	50	1	CFGF	
CO[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@]42OO3	138190247	SXYIRMFQILZOAM-BHCDKBMDSA-N	298.379	2.841	50	1	CFGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](C#N)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	103105613	HWSSXRXRUXKWSK-HZXQBSOSSA-N	293.363	2.760	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@@]2(C)C[C@H]3CC[C@@]2(OO3)C1(C)C	253633220	GNQFBOZHHSYHCB-RJZRQDKASA-N	268.353	2.998	50	1	CFGF	
C=C1C[C@H]([C@H](Br)c2ccccc2)OC1=O	1911586640	YFWXGCJTSMTBIO-GHMZBOCLSA-N	267.122	2.994	50	1	CFGF	
CN(C)/C=C(\C#N)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587513403	SHJAAHIELFBVHQ-HVJHFUJKSA-N	296.370	2.868	50	1	CFGF	
Cc1ccc(/C=C(\C#N)n2nnc3cnccc32)cc1	1857631651	SEBJSPZDIGKJLH-MDWZMJQESA-N	261.288	2.656	50	1	CFGF	
CC1(C)OO[C@]23CCCC[C@H]2C(C)(C)C(=O)O[C@@H]3O1	43910604	CUPNOKAOFIVLPA-DRCTWCGVSA-N	270.325	2.539	50	1	CFGF	
COc1cc(N2CCCCC2)ccc1/C=C(\C#N)C(=O)O	473133137	YEDHRYWTPAZLTH-UKTHLTGXSA-N	286.331	2.677	50	1	CFGF	
CC[C@@]1([C@@H](C)Cl)NCCc2c1c(C(C)C)nn2C	962922230	QRBVNWHFCBYJIL-YGRLFVJLSA-N	269.820	2.922	50	1	CFGF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1NC(=O)[C@@H](C)Cl	587644518	YQSLFUZNKXMNAZ-ZCFIWIBFSA-N	281.699	2.950	50	1	CFGF	
COC(=O)c1ccccc1SSc1nnco1	1857751694	BPLKQECYVDCWPM-UHFFFAOYSA-N	268.319	2.656	50	1	CFGF	
CCO[C@H]1C[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@@]23[C@@H](O1)O4	195237312	ZYEYXOUQBORZJP-NXKLSZRCSA-N	298.379	2.985	50	1	CFGF	
C[C@@H]1CC[C@@H]2C3(CC3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4	43278834	UTJQVEFLKLNCOH-JBPDEKLESA-N	294.347	2.539	50	1	CFGF	
N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2cccnc2[nH]1	40848335	ITWJMWPXBPTFGL-SOFGYWHQSA-N	281.231	2.523	50	1	CFGF	
CCOc1ccc(OCC)n1-c1ccnc(CCl)n1	587939750	JBLHPOVIIMSKKH-UHFFFAOYSA-N	281.743	2.804	50	1	CFGF	
O=C/C=C/c1ccc2c(c1)[C@H](CO)[C@@H](c1ccc(O)cc1)O2	14610153	OXARWFHMBHALJA-HKGBUXQTSA-N	296.322	2.814	50	1	CFGF	
N#C/C(=C/c1ccccc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1	587188978	XFGWAOYDRTVUIA-WDZFZDKYSA-N	291.270	2.930	50	1	CFGF	
Cc1ccc(C(=O)N/N=C/c2ccc(F)cc2)c(O)c1	98085105	YKCXYVRPGKDLSQ-RQZCQDPDSA-N	272.279	2.604	50	1	CFGF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1NC(=O)[C@@H](C)Cl	587643344	DHQDBRPVDFFXNK-ZCFIWIBFSA-N	281.699	2.950	50	1	CFGF	
N#C/C(=C1/Nc2ccccc2S1)c1ccncn1	13647684	DGBDINBFDFWRIN-UKTHLTGXSA-N	252.302	2.887	50	1	CFGF	
NC(=O)c1c(F)ccc(OCCCCCCl)c1F	203653442	IZTGJGPDIQXFAS-UHFFFAOYSA-N	277.698	2.852	50	1	CFGF	
C[C@]1(CCO)C[C@](C)(CCc2ccccc2)OO1	95784972	IJXMWEJKYZOKEG-GJZGRUSLSA-N	250.338	2.871	50	1	CFGF	
CCCNNC(=O)c1ccc(OCc2ccccc2)cc1	1857534896	BQGAVSCJXIZWNC-UHFFFAOYSA-N	284.359	2.910	50	1	CFGF	
CC(=CC(=NNC(N)=O)C(F)(F)F)c1ccccc1	2356872342	YRSKINFEDUYNKP-UHFFFAOYSA-N	271.242	2.677	50	1	CFGF	
CO/C(O)=C1\C(C)=NC(C)=C(C#N)[C@H]1c1ccncc1	40455320	AKPADNTWWMQORA-SXWSKBOKSA-N	269.304	2.853	50	1	CFGF	
N#C/C(=C\c1c[nH]c2ccccc12)C(=N)C(C#N)C#N	169685051	DMLMRVXYGWEZFP-DCHFMWAESA-N	259.272	2.758	50	1	CFGF	
CC(=O)OC[C@@]12CC[C@@H]3[C@H](/C=C(/C=O)CC[C@H]1O2)C3(C)C	58582405	UFFUHXLOFAGFNB-KBBMYKIPSA-N	292.375	2.659	50	1	CFGF	
O=C(N/N=C/c1ccccc1O)OCc1ccccc1	299835361	DOXHMSIQZDQYNI-MHWRWJLKSA-N	270.288	2.653	50	1	CFGF	
CC(=O)c1ccc2nc(CBr)[nH]c2c1	586972475	SVKRMQWPDZTZNR-UHFFFAOYSA-N	253.099	2.660	50	1	CFGF	
CC1(C)COP(=O)([C@@]2(O)CCC[C@@H]2Cl)OC1	103235371	JHYXWTDGCPPMEM-WPRPVWTQSA-N	268.677	2.732	50	1	CFGF	
N#C/C(=C\c1ccc2[nH]ccc2c1)C(=N)C(C#N)C#N	169685018	PEBPSCWSXYPIJD-DKCODUPVSA-N	259.272	2.758	50	1	CFGF	
C[C@H](Br)c1nc2ccc(C(=O)N(C)C)cc2[nH]1	587008480	LNYVBURUFCWJEE-ZETCQYMHSA-N	296.168	2.721	50	1	CFGF	
COc1cc2c3c(c1)O[C@](CCl)(C1CC1)[C@@H](C2)C3=O	587421391	LMPWQYJIRDACCN-XHDPSFHLSA-N	278.735	2.830	50	1	CFGF	
COC(=O)c1c(CCl)[nH]c2cccc([N+](=O)[O-])c12	587643466	FTMMLJUREPLFBH-UHFFFAOYSA-N	268.656	2.602	50	1	CFGF	
ClC[C@@H](Cl)c1nc2cc3c(cc2[nH]1)OCCO3	587007126	BJBCJGBODVVQLL-ZCFIWIBFSA-N	273.119	2.853	50	1	CFGF	
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccnc1	5173787	BMVYHADWCOPCCZ-LICLKQGHSA-N	273.723	2.889	50	3	CFGF	
Cc1ccc2nc(/C=C/CBr)[nH]c2n1	586973404	JTZKJWZQWBDNIV-NSCUHMNNSA-N	252.115	2.674	50	1	CFGF	
CSc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H]2CCl	1649935	ZZRLAYZRCAMQBF-QMMMGPOBSA-N	291.825	2.511	50	1	CFGF	
Nc1nc2ccnc(-c3cccc(C(Cl)Cl)c3)n2n1	28242469	TWQKTOLMDWVGNT-UHFFFAOYSA-N	294.145	2.850	50	1	CFGF	
CCCCCCCNC(=O)N/N=C/c1ccc([N+](=O)[O-])o1	66262055	PMSGQHUKGFLCHS-XNTDXEJSSA-N	296.327	2.791	50	1	CFGF	
O=C(NNC(=O)c1cc(-c2ccccc2)co1)c1ccoc1	299819667	BCDONSJZWJPBEN-UHFFFAOYSA-N	296.282	2.614	50	1	CFGF	
C#C[C@]12C=C(C#N)C(=O)C=C1c1c(Cl)cccc1C2	473135280	GYUIEANXINMMDK-INIZCTEOSA-N	265.699	2.932	50	1	CFGF	
Cc1c([C@H](Cl)c2ccc(Cl)cc2)no[n+]1[O-]	6520621	XBICRVGFFOSQQW-SECBINFHSA-N	259.092	2.598	50	1	CFGF	
C=C[C@]1(C)CC[C@H]([C@H](C)[C@]2(O)C[C@@H](C(=C)C)OO2)O1	2356614486	WUGHBEWHQCBIIZ-ZQNQSHIBSA-N	268.353	2.731	50	1	CFGF	
N#Cc1cc(Cl)c2[nH]c(CBr)nc2c1	586971732	XPRZEBHXGASWJF-UHFFFAOYSA-N	270.517	2.983	50	1	CFGF	
C[C@@H](Cl)COC(=O)C=Cc1ccc([N+](=O)[O-])cc1	2356846502	QRJGJOUSXBFSAF-SECBINFHSA-N	269.684	2.779	50	1	CFGF	
O=C(N/N=C\c1ccncc1)c1cc2ccccc2cc1O	33303629	LVOVRLMOYZZYDY-ODLFYWEKSA-N	291.310	2.704	50	1	CFGF	
COc1cc(OC)c2[nH]c(/C=C/CBr)nc2c1	586974076	QGGSMHVYOUOHJF-ONEGZZNKSA-N	297.152	2.988	50	1	CFGF	
COC(C)(C)[C@H](Br)c1nc2cccnc2[nH]1	586970969	JIBIZSPZGXJJCV-MRVPVSSYSA-N	284.157	2.819	50	1	CFGF	
CN(C)C(=O)c1cccc(N(CCCl)CCCl)c1	3613531	QRTVTLIVRGPKHA-UHFFFAOYSA-N	289.206	2.672	50	1	CFGF	
COc1cc2c(cc1OC)C1(CCCC1)C(N)=C2C#N	4102637	NFVGRVXAXZDUKO-UHFFFAOYSA-N	270.332	2.723	50	3	CFGF	
CCC1CCC(NC(=O)N(CCCl)N=O)CC1	31561689	LQLUPFNKVIUCFJ-UHFFFAOYSA-N	261.753	2.887	50	1	CFGF	
CCC[C@@]12CC[C@H]3[C@H](C)CC[C@@H]4CC(=O)O[C@@H](O1)[C@]34OO2	195277728	VNQRXNRTHBNAFH-QMPKGSCPSA-N	296.363	2.929	50	1	CFGF	
C=C1C[C@](CBr)(c2ccccc2F)OC1=O	1911577401	IZGNNNBDNSQPSW-LBPRGKRZSA-N	285.112	2.919	50	1	CFGF	
CC(C)[C@]12C=C3[C@@](C)(O)CC[C@@]3(OO1)[C@H](C)CC2	238752954	SKFOIZZOJVDBEP-UQOMUDLDSA-N	252.354	2.983	50	1	CFGF	
O=C1CCc2cc3nc([C@H](Cl)CCl)[nH]c3cc2N1	587008597	PUHVPGNXAIQCCY-SSDOTTSWSA-N	284.146	2.966	50	1	CFGF	
COC(=O)[C@@H](Br)[C@H]1CCc2ccccc21	1630601	MGHOLMISTCETTF-QWRGUYRKSA-N	269.138	2.653	50	1	CFGF	
C=C1[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]2(C)[C@@H](OC)C[C@H]1C	2356511121	YXWNFPZXEUKCBB-OLFNHAQQSA-N	262.349	2.564	50	1	CFGF	
OB(O)c1cccc(/N=N/c2c(O)ccc3ccccc23)c1	170057375	ATAKVTSBJMUNSJ-VHEBQXMUSA-N	292.103	2.641	50	1	CFGF	
CC(=O)NNc1nc2ccccc2nc1Cc1ccccc1	299861592	LQBUXRSCVPHKIR-UHFFFAOYSA-N	292.342	2.684	50	1	CFGF	
N#C/C(=C\c1ccccc1)c1nc2ccc(C(=N)N)cc2[nH]1	587187686	JQIOQIFPQTXJCR-MDWZMJQESA-N	287.326	2.911	50	1	CFGF	
OCCc1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587007545	FNPSTHMYHVBVAU-MRVPVSSYSA-N	259.136	2.616	50	1	CFGF	
Cc1ccc(CNNC(=O)c2c[nH]c3ccccc23)cc1	1857593240	MWNNVDNWCSEQBB-UHFFFAOYSA-N	279.343	2.911	50	1	CFGF	
C=C(C)[C@@H](Cc1cc2ccc(=O)oc2cc1OC)OO	85916628	LZJVVLHCLPNUJM-GFCCVEGCSA-N	276.288	2.778	50	1	CFGF	
C/C(=N\NC(=O)c1ccccn1)c1cc2ccccc2[nH]1	95561040	DGOMQGZIBLHDCX-YBFXNURJSA-N	278.315	2.717	50	1	CFGF	
CN(C)c1ccc([P+](=O)c2ccc(N(C)C)cc2)cc1	103990840	HILVSVQPQFWLAA-UHFFFAOYSA-N	287.323	2.597	50	3	CFGF	
OCCc1ccc2nc(/C=C\CBr)[nH]c2c1	586972762	BCTPRKSRDNIYGL-UPHRSURJSA-N	281.153	2.506	50	1	CFGF	
CCOC(OCC)(OCC)[C@@H](Br)CC	6001566	SYCWKBWBOFFPRX-VIFPVBQESA-N	269.179	2.923	50	1	CFGF	
CC(=O)O[C@@H]1CC(C=O)=CCC[C@](C)(O)C=C[C@H]1C(C)C	2356579925	LJPDGWZMSFNUPH-BBWFWOEESA-N	294.391	2.807	50	1	CFGF	
CCC[C@@]12CC[C@H]3[C@H](C)CC[C@H]4CC(=O)O[C@H](O1)[C@]43OO2	43845606	VNQRXNRTHBNAFH-PYVRZHNNSA-N	296.363	2.929	50	1	CFGF	
BrC/C=C/c1nc2cc3c(cc2[nH]1)OCCO3	586973246	GZPOKEGYKGDXII-OWOJBTEDSA-N	295.136	2.742	50	1	CFGF	
C[C@H](Br)c1nc2cc3c(cc2[nH]1)OCO3	587007906	FQUWAQINJQTXCD-YFKPBYRVSA-N	269.098	2.748	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@]2(C)O[C@@H]2CCC(C=O)=C[C@H]2C[C@@]21C	2356340507	QUVFNMMNIZJDRT-BIVLZKPYSA-N	292.375	2.801	50	1	CFGF	
C[C@H]1CC[C@@H]2[C@@H](C)CO[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4	138350137	BOQMASYCUFVXCR-OGGPSHFDSA-N	268.353	2.868	50	1	CFGF	
C[C@@H]1CC[C@@H]2[C@@H](C)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4	100863731	BOQMASYCUFVXCR-UQAQGZBZSA-N	268.353	2.868	50	1	CFGF	
CC(C)C[C@@H](C)NNC(=O)c1cc2ccccc2[nH]1	2127190	IYGSNPHFEOKFDA-LLVKDONJSA-N	259.353	2.837	50	3	CFGF	aggregator
N#C/C(=C\c1ccc2c(c1)OCO2)n1nc2ccccc2n1	6584417	WCHAQESZOUEWFI-KPKJPENVSA-N	290.282	2.682	50	1	CFGF	
NC(=O)c1cccc(OCCCCCCCl)c1	96923055	FIUZRQRUEITTCM-UHFFFAOYSA-N	255.745	2.964	50	1	CFGF	
CC1=CC(=O)[C@H]([C@@H](C)CC=CC(C)(C)OO)C[C@@H]1O	2356442893	TZEWFOYXFPJVKT-DRZSPHRISA-N	268.353	2.733	50	1	CFGF	
C=C1[C@H](C)C[C@H](OC)[C@]2(C)[C@H](C=O)C(C=O)=CC[C@H]12	2356511122	YXWNFPZXEUKCBB-VWOPQJGGSA-N	262.349	2.564	50	1	CFGF	
Cc1cccc(C)c1NC(=O)N/N=C/c1ccncc1	149720008	WKSPTCCVDXAWIQ-LICLKQGHSA-N	268.320	2.854	50	1	CFGF	
C=C1[C@H]2OO[C@@H]1C[C@@H](O)[C@]1(C)CCCC(C)(C)[C@@H]21	195928068	SCUBYHLFJMGPDB-HVNMYJMUSA-N	252.354	2.839	50	1	CFGF	
Cc1occc1C(=O)N/N=C\c1cccc(Cl)c1O	299864669	RTNMHIDKEOFETE-CHHVJCJISA-N	278.695	2.711	50	1	CFGF	
CC/C(=N/NC(=O)c1cc(C2CC2)[nH]n1)c1ccccc1	5817501	LHTXTBHARWTTLH-LGMDPLHJSA-N	282.347	2.831	50	1	CFGF	
O=C(CCCCCC(=O)NN=C1CCCCCCC1)NO	95808194	ALDCYCIBBNOTLZ-UHFFFAOYSA-N	297.399	2.659	50	1	CFGF	
N[C@H](CCl)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587011543	SJMQRXSJYKPCQH-ZCFIWIBFSA-N	281.640	2.959	50	1	CFGF	
Cc1ccccc1S(=O)(=O)CCCCN=C=S	1857620967	KCYHSTDMIWYSJW-UHFFFAOYSA-N	269.391	2.652	50	1	CFGF	
NC(=O)N/N=C\c1ccccc1Oc1ccc(F)cc1	27315025	VDFQKESOZKYGNO-MFOYZWKCSA-N	273.267	2.620	50	1	CFGF	
CC1=CC(=O)[C@H]([C@@](C)(O)C/C=C/C(C)(C)OO)CC1	59997749	JNIVWXMXQDUVEE-ITPJJHHZSA-N	268.353	2.877	50	1	CFGF	
N#C/C(=C/c1ccccc1)c1nc2ccc(C(N)=O)cc2[nH]1	587187251	FGWKFSUXABECRN-JYRVWZFOSA-N	288.310	2.726	50	1	CFGF	
CCOC(=O)Cc1nc(-c2ccc(N=C=S)cc2)no1	28243972	ATYBVHAKRFDJLM-UHFFFAOYSA-N	289.316	2.577	50	1	CFGF	
O=C(NCCCl)Nc1ccc2c(c1)CCCC2	4974682	UPQTWUWCCQECCM-UHFFFAOYSA-N	252.745	2.926	50	1	CFGF	
CC(=O)OCC[C@]1(C)C[C@]2(CCC[C@H](C)C2)OO1	44417667	WXENBGKOKGMJKY-IACUBPJLSA-N	256.342	2.999	50	1	CFGF	
O=[N+]([O-])c1cccc2nc([C@H](Cl)CCl)[nH]c12	587008862	RECJIJHSQIQKIK-RXMQYKEDSA-N	260.080	2.990	50	1	CFGF	
CC1=C(C#N)S(=O)(=O)c2ccc(C(F)(F)F)cc2N1	26191	YVKITSHTGKQBEK-UHFFFAOYSA-N	288.250	2.660	50	1	CFGF	
ClCCCn1nnc(-c2ccccc2Cl)n1	1857748455	DDDZXDYYCMPJCN-UHFFFAOYSA-N	257.124	2.622	50	1	CFGF	
CC1(C)[C@H]2CC=C3C=C(C=O)CC[C@H]3[C@]2(C)C[C@H](O)[C@@H]1O	238787448	RCGPWAAGVCTLSI-OCABDXPQSA-N	290.403	2.626	50	1	CFGF	
CCCN1C=CCC(C(=O)N(CCCl)CCCl)=C1	103164122	ITOVWIXDYYBGFP-UHFFFAOYSA-N	291.222	2.806	50	1	CFGF	
C[C@H]1CO[C@@H]2O[C@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	101345384	BOQMASYCUFVXCR-SGASCXMQSA-N	268.353	2.868	50	1	CFGF	
O=C(N/N=C\c1cc2ccccc2cc1O)c1cccnc1	64264647	HXIJQFMVKRABQO-ODLFYWEKSA-N	291.310	2.704	50	1	CFGF	
C=CCSSC/C=C/S(=O)(=O)CC=C	33834050	UFGMMYQIOIJRNR-WEVVVXLNSA-N	250.410	2.668	50	1	CFGF	biogenic,in-vitro
O=C(CCCCCl)Oc1ccc([N+](=O)[O-])cc1	138788157	XBBBWKBYQVWSPV-UHFFFAOYSA-N	257.673	2.909	50	1	CFGF	
CS(=O)(=O)SCc1c(F)c(F)c(F)c(F)c1F	26382059	HJKQRAFPLLAKJD-UHFFFAOYSA-N	292.250	2.575	50	1	CFGF	
CC#CC1=CC=C(C#CC#C[C@H](Cl)CO)SS1	3790978	DVNOOUAYLUAOAH-NSHDSACASA-N	280.801	2.779	50	1	CFGF	biogenic
C/C(=N/NC(=O)c1ccc(C)cc1)c1ccccn1	33306193	ZAIXOMVBCZCVDY-ATVHPVEESA-N	253.305	2.544	50	1	CFGF	
OCc1ccc2nc(CCCCBr)[nH]c2c1	586972140	HVHDVUXXIPOZLA-UHFFFAOYSA-N	283.169	2.773	50	1	CFGF	
CCCCNP(=O)([N@]1CC1(C)C)[N@]1CC1(C)C	1857536034	TZISQWAHBJXTHW-HUUCEWRRSA-N	259.334	2.673	50	1	CFGF	
O=C(N/N=C/c1cc(O)ccc1O)c1ccc(Cl)cc1	28564981	DIIXXLKMQCRJQP-LZYBPNLTSA-N	290.706	2.515	50	1	CFGF	
c1ccc([C@]23OOCCCOO[C@H]2[C@@H]2CC[C@H]3C2)cc1	195302010	FGNUKCUKECFEBN-SYAUCNOPSA-N	276.332	2.981	50	1	CFGF	
O=C1c2ccc([N+](=O)[O-])c3cccc(c23)N1CCCl	473245197	WOONXDHYRMUTEY-UHFFFAOYSA-N	276.679	2.947	50	1	CFGF	
CCC[C@]12CC[C@H]3[C@H](C)CC[C@H]4CC(=O)O[C@H](O1)[C@]43OO2	169366168	VNQRXNRTHBNAFH-VXSASIQLSA-N	296.363	2.929	50	1	CFGF	
CCC/C=C/C/C=C/C=C/C=N/NS(=O)(=O)CCl	73198601	WNBHGJURKCIRLN-IIYKQQJASA-N	290.816	2.947	50	1	CFGF	
CC(C)[C@]1(OO)C[C@@]2(C)[C@H](CC1=O)C(=O)CC[C@H]2C	2356804238	AAZGBRYZIQGYTR-YIKOMLBNSA-N	268.353	2.855	50	1	CFGF	
O=C(OCCCl)c1cn2c(ccc3ccccc32)n1	40619761	VCQMPANKSXWRHZ-UHFFFAOYSA-N	274.707	2.883	50	1	CFGF	
C[C@H](Br)c1nc2cc3c(cc2[nH]1)NC(=O)CC3	587008210	KCLUJYXTDSUNCF-LURJTMIESA-N	294.152	2.904	50	1	CFGF	
C[N@@+]1(Cc2ccccc2)CCC[C@@H](OCCCl)OC1	2356426373	WEMQTNVJOVEEBC-RDJZCZTQSA-N	284.807	2.983	50	1	CFGF	
O=CC=Cc1ccc2c(c1)[C@H](CO)[C@H](c1ccc(O)cc1)O2	2356662987	OXARWFHMBHALJA-WMZOPIPTSA-N	296.322	2.814	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@@]2(C)C[C@@H]3C=C[C@]2(OO3)C1(C)C	43676813	NGYLJCKMMSTHAU-NEBZKDRISA-N	266.337	2.774	50	1	CFGF	
COC(=O)c1cccc2nc([C@H](Cl)CCl)[nH]c12	587009255	YSXMOYPYTRDAMH-SSDOTTSWSA-N	273.119	2.868	50	1	CFGF	
Cc1ccc(/C=C(/C#N)c2nc3c(N)ccnc3[nH]2)cc1	587188721	VZMPOWHFSNINTQ-WQLSENKSSA-N	275.315	2.913	50	1	CFGF	
CCCCC[C@@]1(OC)CC[C@H](CC(=O)NCC)OO1	14165876	NHXNFIDLRSGCSD-OCCSQVGLSA-N	273.373	2.546	50	1	CFGF	
C[C@H]1CCC[C@]2(C)C[C@H]3OO[C@@]12C=C3C(C)(C)O	2356420027	MEARYUDHAHZZAZ-BTQDYEIMSA-N	252.354	2.983	50	1	CFGF	
CCCCC[C@@]1(OC)CC[C@H](CC(=O)NCCC)OO1	14165863	UZMCOFIWJBDFCB-HIFRSBDPSA-N	287.400	2.936	50	1	CFGF	
CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)CSC#N)C2	100099467	IXEVGHXRXDBAOB-GBIKHYSHSA-N	253.367	2.959	50	1	CFGF	
CCO[P@](=O)(/C(C#N)=C(\C)O)c1ccccc1	101489201	FGYOTLRHCMOVPU-JICACKBISA-N	251.222	2.940	50	3	CFGF	
CC1(C)C[C@@H]2[C@@H]1C[C@@H]1O[C@@]1(C)C(=O)CC[C@]2(O)CCl	2356595056	RFIWRYBHCKNUDG-XATXGBNCSA-N	286.799	2.529	50	1	CFGF	
N[C@H](CCl)c1nc2ccc(Br)c(F)c2[nH]1	587009643	AWGYPCIDUCPHHM-RXMQYKEDSA-N	292.539	2.703	50	1	CFGF	
Cc1[nH]c2c(C(=O)O)cccc2c1NC(=O)[C@@H](C)Cl	587639216	YALAPEUZOXHBJV-ZCFIWIBFSA-N	280.711	2.740	50	1	CFGF	
CCC(CC)NNC(=O)c1cc2ccccc2n1C	1857593324	AULHAQLGGLPUPO-UHFFFAOYSA-N	259.353	2.601	50	1	CFGF	
O=C(C=C(Cl)Cl)C(Br)Br	2356719597	CDCKWVGIBXMOOJ-UHFFFAOYSA-N	296.773	2.990	50	1	CFGF	
C[C@H](Br)c1nc2cnc(C(F)(F)F)[nH]c-2n1	587008984	PXVIXMNCESUQPN-VKHMYHEASA-N	295.062	2.779	50	1	CFGF	
O=C(O)c1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587007459	DFDRELAMAIMNHN-LURJTMIESA-N	259.092	2.780	50	1	CFGF	
CNc1nccc(/C(C#N)=C2\Nc3ccccc3S2)n1	13647689	HIHHYOYYXYHMES-UKTHLTGXSA-N	281.344	2.928	50	1	CFGF	
CCC[C@@]12CC[C@H]3[C@H](C)CC[C@H]4CC(=O)O[C@H](O1)[C@@]43OO2	101487107	VNQRXNRTHBNAFH-HSKJIWMRSA-N	296.363	2.929	50	1	CFGF	
C=C1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@]4(C)OO[C@@]23[C@H](O[C@@H]1OO)O4	101626522	ZIXBIPFUJKVHBO-FRMADOKQSA-N	298.335	2.604	50	1	CFGF	
CCC1(CC)OO[C@]23CCCC[C@@H]2[C@@H](C)C(=O)O[C@H]3O1	43328080	ZONKPUBDSUTYLC-UQFNBPPOSA-N	284.352	2.929	50	1	CFGF	
COc1ccc(/C=N/NC(=O)/C=C/c2ccccc2)cc1O	84709350	IAHXHLYRLYXISC-KWKAUDIHSA-N	296.326	2.564	50	1	CFGF	
O=C(Cc1c[nH]c2ccccc12)NNCc1ccccc1	1857589079	JZMXJPGJKNKYAP-UHFFFAOYSA-N	279.343	2.531	50	1	CFGF	
C[C@@H](NC(C)(C)C)[C@H](O)COc1ccccc1/C=C/C#N	40645950	AWPQYHFNFGRXHT-ICGPHACGSA-N	288.391	2.740	50	1	CFGF	
Cc1ccc2nc(/C=C\CBr)[nH]c2n1	586973403	JTZKJWZQWBDNIV-IHWYPQMZSA-N	252.115	2.674	50	1	CFGF	
Cc1nc2ccccn2c1/N=N/c1ccc(C(=O)NN)cc1	17210900	DBVOXUIUSFTLGK-FMQUCBEESA-N	294.318	2.662	50	1	CFGF	
CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1C=C(C)C=O	2356656707	XFKPUSAZRRAPSC-UKRRQHHQSA-N	254.333	2.541	50	1	CFGF	
Cn1cc(C(=O)Cc2ccccc2)cc1/C=C/C#N	13493206	WGRRAWCKSKFUOH-VMPITWQZSA-N	250.301	2.987	50	1	CFGF	
CN1Cc2c(CCl)ncn2-c2ccc(Cl)cc2C1=O	13741311	YRUBZMJUTFFYRW-UHFFFAOYSA-N	296.157	2.850	50	1	CFGF	
CC(C=O)=CCCC(C)=C[C@H](O)CC(C)=CCO	2356445458	CBWQPNCUTFARPC-HNNXBMFYSA-N	252.354	2.548	50	1	CFGF	
COc1cncc2nc(CCCCBr)[nH]c12	586972366	OAHSLNXYCFSCOP-UHFFFAOYSA-N	284.157	2.684	50	1	CFGF	
CO[C@H]1CCC[C@@H](c2cc(C(=O)NN)nc3ccccc23)C1	299865150	NKJLVZBZSBFCCU-NEPJUHHUSA-N	299.374	2.511	50	1	CFGF	
O=C(Nc1ccccc1)c1cn(CCBr)cn1	1027862	NWGDAOWQNQVSQW-UHFFFAOYSA-N	294.152	2.530	50	3	CFGF	
N[C@H](CCl)c1nc2cc(Cl)nc(Cl)c2[nH]1	587012783	ZMNGNNODNQEILB-GSVOUGTGSA-N	265.531	2.503	50	1	CFGF	
Cn1cccc1-c1nc2ccc(NC(=O)CCl)cc2[nH]1	72111167	KWXVHHBODBTMPB-UHFFFAOYSA-N	288.738	2.746	50	1	CFGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(C1CC1)O2	587372221	KBAQDBFANALSFO-CQSZACIVSA-N	265.740	2.930	50	1	CFGF	
c1ccc([C@]23OOCCCOO[C@H]2[C@@H]2CC[C@@H]3C2)cc1	169367618	FGNUKCUKECFEBN-DMRZNYOFSA-N	276.332	2.981	50	1	CFGF	
O=[N+]([O-])c1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587007733	HHSKFMJFYMBYAP-ZCFIWIBFSA-N	260.080	2.990	50	1	CFGF	
O=C1C[C@@H](CCC#CCO[C@@H]2CCCCO2)SS1	35034102	NMKCZEQNJXDJFX-YPMHNXCESA-N	286.418	2.994	50	1	CFGF	
OCCCCCCCCCCCCBr	169697275	XGMHPGVWKILKBF-CYBMUJFWSA-N	265.235	4.275	50	1	CFGF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@]3(OO)C[C@H]12	169642741	QPXUPGOUAFWPOB-GBOPCIDUSA-N	264.321	2.853	50	1	CFGF	
O=C(N/N=C/c1ccccc1O)c1cc2ccccc2[nH]1	1857574830	RWGDZRVPFFCMMX-LICLKQGHSA-N	279.299	2.637	50	1	CFGF	
Cc1nn(-c2ccccn2)c2c1C(SC#N)=C(C=O)CC2	1864240	LNGSSQMLQJECIC-UHFFFAOYSA-N	296.355	2.646	50	1	CFGF	
C[C@@H]1CC[C@H]2[C@@H](C)CO[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4	100863730	BOQMASYCUFVXCR-OAXDCTPSSA-N	268.353	2.868	50	1	CFGF	
COc1cc2c3c(c1)O[C@@](C)([C@@H](C)Cl)[C@@H](C2)C3=O	587417371	LZSGFYLIWKZNBC-IMIVBSTGSA-N	266.724	2.829	50	1	CFGF	
N#C/C(=C\c1ccccc1)c1nc2cc(N)c(N)cc2[nH]1	587188538	SHGYGQVRWDIOBN-IZZDOVSWSA-N	275.315	2.791	50	1	CFGF	
C/C=C1\C(=O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]24OO3	169371132	MOBMDTYGUAJFKI-JSULIZMYSA-N	294.347	2.705	50	1	CFGF	
COc1cc2c(cc1OC)/C(=C(/C#N)N=O)NC(C)(C)C2	104007629	XZXXNCVQULREIT-SDNWHVSQSA-N	287.319	2.587	50	3	CFGF	
CC1=Nc2ccccc2/C1=C/NNC(=O)c1ccc(N)cc1	104026914	FPJMVZJSZGQCNN-XNTDXEJSSA-N	292.342	2.650	50	3	CFGF	
CCC[C@@]12CC[C@@H]3[C@H](C)CC[C@H]4CC(=O)O[C@H](O1)[C@]43OO2	43889173	VNQRXNRTHBNAFH-MCNSTORTSA-N	296.363	2.929	50	1	CFGF	
C/C(=N\NC(=O)Nc1ccc(C)cc1)c1ccc(O)cc1O	103172897	PDVKQFCZPCWUFS-WOJGMQOQSA-N	299.330	2.952	50	1	CFGF	
N#CC1=C(N)OC2=C(C1)C(=O)C[C@H](c1ccccc1)C2	40900104	SECTTYYXRKUAGQ-NSHDSACASA-N	266.300	2.501	50	1	CFGF	
CO/C(O)=C1\C(C)=NC(C)=C(C#N)[C@@H]1c1ccncc1	40455316	AKPADNTWWMQORA-MRPLLJTBSA-N	269.304	2.853	50	1	CFGF	
CC(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CCC(C=O)=C[C@H]2[C@@H]1C2(C)C	299812384	YMAUHVYKJCCITR-KSXIZUIISA-N	292.375	2.657	50	1	CFGF	
C=C(C=O)[C@@H]1Cc2cc([C@@H](C)OC(=O)C=CC)ccc2O1	2356584628	LKYWRBFGMWAOKS-WBMJQRKESA-N	286.327	2.926	50	1	CFGF	
O=[P@@]1(Oc2ccccc2)NC[C@H](Br)CO1	1559406	HLKXTLYXRRTOJR-AYVTZFPOSA-N	292.069	2.557	50	1	CFGF	
CC(C=O)=CCC[C@@](C)(O)C=Cc1cc(O)ccc1O	2356653697	OWESAJYPRMLEGK-MRXNPFEDSA-N	276.332	2.787	50	1	CFGF	
COc1ccc(CC(C#N)(C#N)OOC(C)(C)C)cc1	95554756	KLQQXTGVDKDEBG-UHFFFAOYSA-N	274.320	2.770	50	1	CFGF	
CC(C)(Cc1ccccc1)NC(=O)N(CCCl)N=O	4946567	HNFHQWTYUXBRNW-UHFFFAOYSA-N	283.759	2.940	50	1	CFGF	
CC(C)C[C@@H](C[S@@](=O)CCl)NC(=O)OC(C)(C)C	28870482	DLIHOENXHKGGEG-YPMLDQLKSA-N	297.848	2.871	50	1	CFGF	
C=C[C@@]1(C)CC[C@@H]([C@H](C)[C@@]2(O)C[C@H](C(=C)C)OO2)O1	238759028	WUGHBEWHQCBIIZ-SBJFKYEJSA-N	268.353	2.731	50	1	CFGF	
CC(C)c1cccc(C(C)C)c1NC(=O)CCC(=O)NN	1624636	BNXLXYARDFOKPG-UHFFFAOYSA-N	291.395	2.642	50	1	CFGF	
C/C=C1\C(=O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3	43834142	MOBMDTYGUAJFKI-ILLNSUSJSA-N	294.347	2.705	50	1	CFGF	
CC(C)[C@@H]1[C@H]2OO[C@H]1[C@@H]1CC=C(CO)[C@]1(C)[C@H]2C	2356463483	AWPXUZMSXIWNBY-WHFLFGMOSA-N	252.354	2.552	50	1	CFGF	
CN(C)c1ccc(/C=N\NC(=O)c2cccc(F)c2)cc1	33303491	YGELAMVFVBMNPG-WQRHYEAKSA-N	285.322	2.656	50	1	CFGF	
O=C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3	143223195	SKKWQUTVIMSXAR-UHFFFAOYSA-N	294.347	2.888	50	1	CFGF	
C[C@@H]1CO[C@]2(O)CCC3=C[C@H](OO)C[C@H](C)[C@]3(C)[C@@H]12	2356444150	MUKKKLAKEDIBSB-VRRUTSLNSA-N	268.353	2.582	50	1	CFGF	
C/C=C1\C(=O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	43284687	MOBMDTYGUAJFKI-LBOPBHKZSA-N	294.347	2.705	50	1	CFGF	
N#C/C=C/c1ccc(OCC(=O)O)c(Cl)c1Cl	169344904	SMOJVIHCBRNJNS-OWOJBTEDSA-N	272.087	2.994	50	1	CFGF	
FC(F)(F)c1cc2nc(CBr)[nH]c2cn1	586972616	XTJVQGVOQUEKIH-UHFFFAOYSA-N	280.047	2.872	50	1	CFGF	
C/C(=C(\C#N)C(N)=O)c1ccc(Cl)cc1Cl	1857533997	MJNZHUHCIXDTLG-TWGQIWQCSA-N	255.104	2.776	50	1	CFGF	
N#C/C(C=C1C=CC(=O)C=C1)=C1/Nc2ccccc2O1	136142777	ZASFAPHNFDXCDW-VBKFSLOCSA-N	262.268	2.848	50	3	CFGF	
O=C(N/N=C/c1cc(Br)cs1)c1ccc[nH]1	653713015	HRANVDONXFBUED-WLRTZDKTSA-N	298.165	2.603	50	1	CFGF	
O=C1OC(=O)c2cc(-c3nc4cc(Cl)ncc4[nH]3)ccc21	586906622	DNQZKYUAMNIBJL-UHFFFAOYSA-N	299.673	2.589	50	1	CFGF	
CC1=CC(=O)[C@H]([C@@](C)(O)CC=CC(C)(C)OO)CC1	2356457263	JNIVWXMXQDUVEE-DOMZBBRYSA-N	268.353	2.877	50	1	CFGF	
C/C=C1/CN2CC[C@]34C[C@H]2[C@@H]1C(C=O)=C3Nc1ccccc14	238742912	WKACQPMBGWZDMR-MCXSILKXSA-N	292.382	2.857	50	1	CFGF	
Cc1ccc2nc(C(C)(C)NC(=O)CCl)[nH]c2c1C	587009577	LXMMEYLLILSAGW-UHFFFAOYSA-N	279.771	2.770	50	1	CFGF	
CC(C)(NC(=O)CCl)c1nc2cccc(Cl)c2[nH]1	587008956	SPNWJDWMOJIDFT-UHFFFAOYSA-N	286.162	2.806	50	1	CFGF	
COc1ccc([C@]23OO[C@@]4(C)O[C@@](C)(CC[C@H]42)O3)cc1	103022799	VNTULQODMIUSTM-TUVASFSCSA-N	278.304	2.699	50	1	CFGF	
CO[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@H]1C)[C@]42OO3	101330580	SXYIRMFQILZOAM-LIWAFVRJSA-N	298.379	2.841	50	1	CFGF	
Br[C@@H]1CSc2cccc3ccc[n+](c23)C1	1657683	NJGDLZNQNNWWBU-JTQLQIEISA-N	281.198	2.997	50	1	CFGF	
Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1CCl	587648663	DSLFJCQPQBOESJ-UHFFFAOYSA-N	257.742	2.619	50	1	CFGF	
C[N@+]1(Cc2ccccc2)CCC[C@@H](OCCCl)OC1	2356426371	WEMQTNVJOVEEBC-DOTOQJQBSA-N	284.807	2.983	50	1	CFGF	
CO[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3	100072703	SXYIRMFQILZOAM-HZXQBSOSSA-N	298.379	2.841	50	3	CFGF	in-man
O=C(O)CCCCc1cccc(NC(=O)NCCCl)c1	29064211	FOHXJTTZUONXML-UHFFFAOYSA-N	298.770	2.844	50	1	CFGF	
Cc1ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2c1	586906646	OVODVXKTTGZBKJ-UHFFFAOYSA-N	278.267	2.849	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@]2(C)O[C@@H]2CCC(C=O)=C[C@@H]2C[C@]21C	2356340508	QUVFNMMNIZJDRT-HHARLNAUSA-N	292.375	2.801	50	1	CFGF	
CC=CCCCCC(=O)[C@@H](C)C(=O)N1CC[C@H](Cl)C1=O	2356347559	UMHAEHDRWGBOTH-NEPJUHHUSA-N	299.798	2.694	50	1	CFGF	
COC(=O)[C@H](Cl)c1[nH]c2c(C(=O)O)cccc2c1C	587639287	ZYYFHPPDXPFTDG-SECBINFHSA-N	281.695	2.627	50	1	CFGF	
CC(=O)O[C@@H]1CC(C=O)=CCC[C@](C)(O)C=C[C@@H]1C(C)C	2356579932	LJPDGWZMSFNUPH-ZACQAIPSSA-N	294.391	2.807	50	1	CFGF	
CCCCCCNC(=O)N/N=C/c1ccc([N+](=O)[O-])s1	38982170	VGQNXNSPIUGPQB-NTEUORMPSA-N	298.368	2.870	50	1	CFGF	
O=C(OCC1=CC=C(CO)SS1)c1ccccc1O	6567840	ZGRVTRUVWZUTBJ-UHFFFAOYSA-N	296.369	2.704	50	1	CFGF	
OB(O)c1cccc(N=Nc2c(O)ccc3ccccc23)c1	261075001	ATAKVTSBJMUNSJ-UHFFFAOYSA-N	292.103	2.641	50	1	CFGF	aggregator
COC(=O)CCCCCCC(=O)N/N=C/c1cccs1	95808926	RUAQBNQHWQJGOV-RVDMUPIBSA-N	296.392	2.712	50	1	CFGF	
Cn1cc(C(=O)Cl)c(C(=O)c2coc3ccccc23)n1	587280710	UGPDWRDNZSAIAO-UHFFFAOYSA-N	288.690	2.776	50	1	CFGF	
COC(=O)c1cccc2nc([C@H](C)Br)[nH]c12	587008226	KJQKSWXKRSKRBW-LURJTMIESA-N	283.125	2.805	50	1	CFGF	
COc1cc2c3c(c1)O[C@@]1(CCC[C@H]1Cl)[C@@H](C2)C3=O	587422875	VPHSXYUBAJXBNN-NVBFEUDRSA-N	278.735	2.973	50	1	CFGF	
N[C@H](CCl)c1nc2cc(Cl)c(F)c(F)c2[nH]1	587010655	MMVRPAWYEKJLMR-SCSAIBSYSA-N	266.078	2.733	50	1	CFGF	
COC(=O)C1=CC[C@H]([C@@](C)(O)CC=CC(C)(C)OO)CC1	2356407764	KKEVDHIOMCLDPJ-BBRMVZONSA-N	298.379	2.851	50	1	CFGF	
C[C@@H]1CC[C@@H]2[C@@H](C)CO[C@@H]3O[C@]4(C)CC[C@H]1[C@]32OO4	101345383	BOQMASYCUFVXCR-YPYWCSBCSA-N	268.353	2.868	50	1	CFGF	
O=C(N/N=C/c1ccc(O)c2ccccc12)c1ccccn1	95808744	QHQGEIOJMGFRHZ-YBFXNURJSA-N	291.310	2.704	50	1	CFGF	
O=C(Cl)/C=C/C(=O)c1coc2cc([N+](=O)[O-])ccc12	587279392	IPSCWDCXVXSXNS-ONEGZZNKSA-N	279.635	2.845	50	1	CFGF	
N[C@H](N=O)c1ccc2nc(/C=C/CBr)[nH]c2c1	586973752	NXWBETKVYCWPKT-FMBMQGQPSA-N	295.140	2.695	50	1	CFGF	
CCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1	13676808	DMCBNBDOOMGSEW-UKTHLTGXSA-N	288.347	2.701	50	1	CFGF	
O=C(N/N=C/c1cc(O)ccc1O)c1cc2ccccc2o1	1857630300	DVRZUBYMEQNVEK-RQZCQDPDSA-N	296.282	2.608	50	1	CFGF	
COc1nc(Cl)c(CCl)n(-c2ccccc2)c1=O	42920196	NVDSFLVCZFKFJK-UHFFFAOYSA-N	285.130	2.633	50	1	CFGF	
CC1=CC(=O)C[C@]2(C)CC[C@H](C(C)(C)O)C[C@@]12OO	95562670	XPVKEIHKYHPNSX-TUKIKUTGSA-N	268.353	2.711	50	1	CFGF	
C=C[C@@]1(C)CC[C@@H]([C@H](C)[C@]2(O)C=CC(C)(C)OO2)O1	238769495	NSCUDPABUZNJRT-JURCDPSOSA-N	268.353	2.731	50	1	CFGF	
O=C(c1ccc(F)c([N+](=O)[O-])c1)C(Cl)Cl	1857767250	HQTMDIKFEQIWPP-UHFFFAOYSA-N	252.028	2.720	50	1	CFGF	
COc1c(O)cc(/C=C(\C#N)c2ccccn2)cc1[N+](=O)[O-]	1857580515	VVYLYZUVOBXZPU-IZZDOVSWSA-N	297.270	2.768	50	1	CFGF	
C=C(c1ccccc1)N(C(=O)CCl)c1cc(C)nn1C	103197224	DGPLVZKEROTLMU-UHFFFAOYSA-N	289.766	2.971	50	1	CFGF	
CC1=CC[C@H]([C@](C)(O)CC=CC(C)(C)OO)CC1=O	2356478357	BCEJGYIGBYZFKB-SWLSCSKDSA-N	268.353	2.877	50	1	CFGF	
C=CCc1cccc2nc(C(C)(C)NC(=O)CCl)[nH]c12	587009622	NUFVVXIZBMXLTP-UHFFFAOYSA-N	291.782	2.882	50	1	CFGF	
CC(=O)O[C@H]1CC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@H]2C1(C)C	15147960	LWRNXEVCYOKYID-QBYUYEEZSA-N	292.375	2.705	50	1	CFGF	
CC1(C)[C@@H]2CC[C@](C)(OO)C3=CC[C@](C)(O)[C@H]3[C@@H]21	238782578	JJISSAPAAQAJCY-SLTBLMCHSA-N	252.354	2.998	50	1	CFGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CCl	587543805	LIVWMQALGZZKNY-STQMWFEESA-N	290.702	2.961	50	1	CFGF	
C/C(=N/NC(=O)c1ccc(Br)o1)C(C)C	13110530	KUIIVESZDBDZRI-GHXNOFRVSA-N	273.130	2.804	50	3	CFGF	
COc1ccc(/C=C(\C#N)c2ccc3c(c2)OCO3)cn1	653721378	DSIPUYFPTQTCOT-AWNIVKPZSA-N	280.283	2.883	50	1	CFGF	
O=C(N/N=C/c1ccccc1O)c1cc(Cl)c(Cl)[nH]1	64548455	PUTZEXFXMIFNNB-GIDUJCDVSA-N	298.129	2.791	50	1	CFGF	
CC1=CC[C@@H]([C@](C)(O)CC=CC(C)(C)OO)CC1=O	2356478356	BCEJGYIGBYZFKB-IUODEOHRSA-N	268.353	2.877	50	1	CFGF	
CC(=O)Oc1ccccc1[C@H]1CC(C)=NN1C(=O)CCl	653735421	BBFPBRMSPJFOCR-GFCCVEGCSA-N	294.738	2.500	50	1	CFGF	
CCc1c(CCl)[nH]c2ccc(S(C)(=O)=O)cc12	587649290	OZVRONIDINEQLA-UHFFFAOYSA-N	271.769	2.873	50	1	CFGF	
O=C(Cl)CC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279701	OYEUBEHCGHOISY-UHFFFAOYSA-N	267.624	2.679	50	1	CFGF	
N#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc[nH]1	169329419	OQEGBWPFSFHIGO-FLIBITNWSA-N	267.244	2.713	50	1	CFGF	
O=C(Nc1cc2ccccc2oc1=O)OCCl	96906394	LBEICYFVVOZUGQ-UHFFFAOYSA-N	253.641	2.538	50	1	CFGF	
FC(F)(F)c1cnc2[nH]c(CBr)nc2c1	586972310	LYUFXMUIYHHFFN-UHFFFAOYSA-N	280.047	2.872	50	1	CFGF	
Fc1cnc2[nH]c(/C=C\CBr)nc2c1	586973676	MSAXCRMTHKKYNJ-UPHRSURJSA-N	256.078	2.505	50	1	CFGF	
O=[P@]1(Oc2ccccc2)NC[C@H](Br)CO1	1559405	HLKXTLYXRRTOJR-VXJOIVPMSA-N	292.069	2.557	50	1	CFGF	
N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc[nH]1	95588547	OQEGBWPFSFHIGO-DHZHZOJOSA-N	267.244	2.713	50	1	CFGF	
COC(=O)c1[nH]c2cc([N+](=O)[O-])ccc2c1CCCl	587644394	ALAJOTQJEVZBAJ-UHFFFAOYSA-N	282.683	2.644	50	1	CFGF	
N#C/C(=C\c1ccc2c(c1)OCO2)n1nnc2ccccc21	6584443	UHPNOOWIZXUEAV-KPKJPENVSA-N	290.282	2.682	50	1	CFGF	
O=C(N/N=C/COc1cccc(Cl)c1)c1ccncc1	1857617821	UKQKRMBQGOXDFE-CAOOACKPSA-N	289.722	2.530	50	1	CFGF	
C=C1CC[C@@H]2[C@@H](C=C(C=O)CCC1=O)[C@@]2(C)COC(C)=O	2356617348	ZUWPSFKGEACNOM-INMHGKMJSA-N	290.359	2.626	50	1	CFGF	
CC1=CC(=O)[C@@](O)([C@@H](C)CC=CC(C)(C)OO)CC1	2356565133	QCTGKJGMUQLCDH-WFASDCNBSA-N	268.353	2.877	50	1	CFGF	
O=C(CBr)NCCc1csc2ccccc12	89456453	ZMPWHJJVAQHKET-UHFFFAOYSA-N	298.205	2.955	50	1	CFGF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)CC=C[C@@](C)(OO)[C@@H]21	2356566759	STPABWNXXWUEBW-OFVCQEMXSA-N	266.337	2.789	50	1	CFGF	
O=C(N/N=C\c1ccco1)[C@@H]1C[C@@H]1c1ccccc1	13152497	QFXRPRZJDAYKGA-PJMOXLGBSA-N	254.289	2.533	50	1	CFGF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C[C@@H]3C=C(C)[C@@]2(C1)OO3	238732128	RSTCJDNSDHMZJI-PAPYEOQZSA-N	264.321	2.853	50	1	CFGF	
CC(C)(F)[C@H](Br)c1nc2cncnc2[nH]1	587086849	HUDJHLIZMLTYLX-ZCFIWIBFSA-N	273.109	2.537	50	1	CFGF	
Cc1ccc2nc(CCCCBr)[nH]c2n1	586971904	ALEBJTCCKWJKNF-UHFFFAOYSA-N	268.158	2.984	50	1	CFGF	
C[C@@]1(CCO)C[C@@](C)(CCc2ccccc2)OO1	95784969	IJXMWEJKYZOKEG-HUUCEWRRSA-N	250.338	2.871	50	1	CFGF	
CC/C(=N\NC(C)=O)c1ccc(OC(F)F)cc1	6377705	YECVVZCDNKOSCJ-LFIBNONCSA-N	256.252	2.538	50	3	CFGF	
C[C@@H]1CC[C@H]2C3(CC3)C(=O)O[C@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	101270209	UTJQVEFLKLNCOH-PZRGBJSBSA-N	294.347	2.539	50	1	CFGF	
CC(C)(F)[C@@H](Br)c1nc2ccnc(O)c2[nH]1	587086541	CRBJLCVBKAFGRF-ZETCQYMHSA-N	288.120	2.848	50	1	CFGF	
Cc1ccc([C@]23OO[C@@]4(C)O[C@](C)(CC[C@@H]42)O3)cc1	103019667	OHVLDHYNHYODMR-XQLPTFJDSA-N	262.305	2.999	50	1	CFGF	
CCO/C(O)=C(\C#N)c1cc(C)nc(-c2ccccc2O)n1	101720888	UYCUVPSBRCPEDC-FOWTUZBSSA-N	297.314	2.944	50	1	CFGF	
C/C(=N/NC(=O)Nc1ccccc1)c1cccc(O)c1	103179010	KTXLEYRSLQKXSD-BOPFTXTBSA-N	269.304	2.938	50	1	CFGF	
O=C[C@H](Br)c1cc2c3c(cccc3n1)CC2	587208330	QBCBEPGAWCWVGR-JTQLQIEISA-N	276.133	2.968	50	1	CFGF	
O=C(O)CC1CCC2(CC1)OOC1(CCCCC1)OO2	59372500	KYUJXHOKTSPIFK-UHFFFAOYSA-N	286.324	2.918	50	1	CFGF	
C1C2CC3CC1CC(C[C@H]1OOC[C@@H]4O[C@@H]41)(C2)C3	43562015	TUXGDAXZJJVAKA-LVAPZVPKSA-N	250.338	2.691	50	1	CFGF	
COC(=O)c1c(CCl)[nH]c2cc([N+](=O)[O-])ccc12	587643277	COWQIHQLJDPDQT-UHFFFAOYSA-N	268.656	2.602	50	1	CFGF	
O=C(NNCc1cccc2ccccc12)c1ccc(O)cc1	13864079	VYLQNQVKEHPLAP-UHFFFAOYSA-N	292.338	2.980	50	1	CFGF	
COc1ccc2nc(/C=C\CBr)[nH]c2c1	586974788	ZVYPNJYANYJAHB-IHWYPQMZSA-N	267.126	2.980	50	1	CFGF	
N#C/C(=C\c1ccccc1)c1nc2ccc(C(N)=O)cc2[nH]1	587187257	FGWKFSUXABECRN-MDWZMJQESA-N	288.310	2.726	50	1	CFGF	
N#CC=C[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1	1857588354	QXRDNSZDBCLCPE-CABCVRRESA-N	287.315	2.679	50	1	CFGF	
N[C@@H](N=O)c1ccc2nc(/C=C/CBr)[nH]c2c1	586973753	NXWBETKVYCWPKT-GXFZAYBSSA-N	295.140	2.695	50	1	CFGF	
c1ccc([C@@]23OOCCCOO[C@H]2[C@H]2CC[C@H]3C2)cc1	101500166	FGNUKCUKECFEBN-TUUVXOQKSA-N	276.332	2.981	50	1	CFGF	
COc1ccc(C(=O)N/N=C\c2ccc(N(C)C)cc2)cc1	32172803	BWHBNCVJTADSGR-PDGQHHTCSA-N	297.358	2.525	50	1	CFGF	
N#C/C=C/[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1	72176335	QXRDNSZDBCLCPE-PWZNUNQRSA-N	287.315	2.679	50	1	CFGF	
CC1=C[C@H](O)[C@]23OO[C@H]1C[C@@]2(C)CC[C@@H]3C(C)C	136427936	NHDWUKKPQOYOFD-FQKPHLNHSA-N	252.354	2.839	50	1	CFGF	
CCO[C@H]1C[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@@]23[C@H](O1)O4	58683370	ZYEYXOUQBORZJP-ZSTCQHBASA-N	298.379	2.985	50	1	CFGF	
COc1ccccc1/C=C(\C#N)n1nnc2ccccc21	34073525	DAUBUSYKYDRMBT-JLHYYAGUSA-N	276.299	2.962	50	1	CFGF	
C[C@@H](CC1CCCCC1)OC(=O)N(C)N(C)C#N	28471043	TZAHYSFCHCPDPM-NSHDSACASA-N	253.346	2.742	50	1	CFGF	
C[C@@H]1CC[C@@H]2[C@@H](C)CO[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4	43706341	BOQMASYCUFVXCR-CCCRVJQASA-N	268.353	2.868	50	1	CFGF	
CC(C)(C)[Si](C)(C)O[C@H]1CCCO[C@@H]1CCO	195113265	JBNSRDYPVRCDQK-NEPJUHHUSA-N	260.450	2.938	50	1	CFGF	
C[C@]12CCC[C@@]3(C)C1=C(C(=O)OC2=O)c1ccccc13	2356472843	KOPIZOFWNKEYRO-SJORKVTESA-N	268.312	2.985	50	1	CFGF	
C=C(c1ccccc1)[C@@H]1COC2(CCC(=O)CC2)OO1	43393984	RNCHOPIHQYTSCH-HNNXBMFYSA-N	274.316	2.886	50	1	CFGF	
CC(=O)N[C@@]1(C)[C@H]2CC[C@@]3(C)N=C(CCl)[C@H]1C[C@H]3C2	1857766251	DOTONYVOAIWZRF-PRSHDEELSA-N	282.815	2.770	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@@]2(C)C[C@H]3C=C[C@]2(OO3)C1(C)C	195181527	NGYLJCKMMSTHAU-UXOAXIEHSA-N	266.337	2.774	50	1	CFGF	
CCO/C(O)=C(C#N)\C=N\c1ccnc(-c2ccncc2)n1	100053380	OTHGYKYYLNCXSY-AANAVTSQSA-N	295.302	2.571	50	1	CFGF	
O=C(N/N=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1	1911571337	JPLMTRBFQWWSNR-RQZCQDPDSA-N	298.733	2.980	50	1	CFGF	
CC(C)[C@@H]1[C@H]2OO[C@H]1[C@@H]1CC=C(CO)[C@@]1(C)[C@H]2C	2356463481	AWPXUZMSXIWNBY-ILHQOTHWSA-N	252.354	2.552	50	1	CFGF	
N#CC(C#N)=Cc1ccc(OCC(=O)O)c(Cl)c1Cl	169344887	MORGINHSVSQOEU-UHFFFAOYSA-N	297.097	2.887	50	1	CFGF	
CC(=O)Oc1c(CCl)[nH]c2cccc([N+](=O)[O-])c12	587643568	GJXPJUSIXXROTA-UHFFFAOYSA-N	268.656	2.740	50	1	CFGF	
CCCC[C@H](O)c1cccc(NC(=O)NC(=O)CCl)c1	53276531	WSNOKHPFERYNGI-LBPRGKRZSA-N	298.770	2.797	50	1	CFGF	
O=C(O)c1ccc2nc(CCCCBr)[nH]c2c1	586972337	MQVPSHIVMDAQRB-UHFFFAOYSA-N	297.152	2.979	50	1	CFGF	
COC(=O)c1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587008972	SXWIGVJCCYIQET-SSDOTTSWSA-N	273.119	2.868	50	1	CFGF	
Cc1ccc(C(=O)N/N=C2\C[C@H]3CC=C[C@H]23)c(C)c1	6052760	BVHBLKMOIIUOBU-OCWYSPMKSA-N	254.333	2.985	50	3	CFGF	
C=C(C=O)[C@H]1Cc2cc([C@@H](C)OC(=O)C=CC)ccc2O1	2356584627	LKYWRBFGMWAOKS-MLGOLLRUSA-N	286.327	2.926	50	1	CFGF	
C=C1CC[C@@H]2[C@H]([C@H]3[C@@]1(OO)CC[C@@]3(C)O)C2(C)C	2356637033	FCHYGGDHUGEYDO-URFZWBKFSA-N	252.354	2.998	50	1	CFGF	
O=C(O)c1cc(F)cc2nc(/C=C\CBr)[nH]c12	586974185	SISOBVOGHNOSBQ-UPHRSURJSA-N	299.099	2.808	50	1	CFGF	
COc1cccc2cc3c(nc12)[C@@](C)(CCl)NCC3	963045463	GAQQBOONAFGEKE-OAHLLOKOSA-N	276.767	2.843	50	1	CFGF	
CC(=O)O[C@H]1CC[C@@]23C[C@H]1OO[C@]2(C)C(=O)CCC3(C)C	2356418481	KLVLZPYIONMIPB-OJDYBEQGSA-N	296.363	2.567	50	1	CFGF	
CCSC1=C(C#N)C(=O)N[C@H](c2ccc(O)cc2)S1	6720976	GNLOXXFJINUQLB-LBPRGKRZSA-N	292.385	2.742	50	1	CFGF	
CC1(C)[C@@H]2CC[C@](C)(OO)C3=CC[C@@](C)(O)[C@H]3[C@@H]21	2356452223	JJISSAPAAQAJCY-SYZWTGEBSA-N	252.354	2.998	50	1	CFGF	
CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	38158633	SXYIRMFQILZOAM-UDKNOZEMSA-N	298.379	2.841	50	1	CFGF	
Cc1cnc2[nH]c(CCCCBr)nc2c1	586972456	RUOIXTMDYYCDFX-UHFFFAOYSA-N	268.158	2.984	50	1	CFGF	
C=C(C)[C@H](CC[C@](C)(O)[C@@H]1CC=C(C(=O)OC)CC1)OO	238755127	MFNFQWNYANZKCQ-YCPHGPKFSA-N	298.379	2.851	50	1	CFGF	
CN(C)C(=O)c1ccc2c(c1)[C@@](C)(CCCCl)NCC2	962927324	QGACXUUZAZCUGR-MRXNPFEDSA-N	294.826	2.768	50	1	CFGF	
CCCNC(=O)/C(C#N)=C/c1c(C)[nH]c2ccccc12	6854155	NSYFZKZWJGMNLP-FMIVXFBMSA-N	267.332	2.910	50	1	CFGF	
N#C/C(=C\c1ccc([N+](=O)[O-])cc1)n1nc2ccccc2n1	6584416	MIENWMXSZQDKDM-UKTHLTGXSA-N	291.270	2.861	50	1	CFGF	
Oc1cccc2nc(/C=C\CBr)[nH]c12	586974292	UZRVDBJGFYYKSF-DJWKRKHSSA-N	253.099	2.677	50	1	CFGF	
CCOC(=O)c1c(CCl)[nH]c2cccc([N+](=O)[O-])c12	587644492	XGYFWBYDQKPYEN-UHFFFAOYSA-N	282.683	2.992	50	1	CFGF	
COc1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-]	1857656586	APCQURCZFUMFFH-UHFFFAOYSA-N	264.064	2.590	50	1	CFGF	
CCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O	43562120	RQZGKGURVNBHPS-UHFFFAOYSA-N	282.336	2.982	50	1	CFGF	
N[C@H](CCl)c1nc2ccc(OC(F)(F)F)cc2[nH]1	587009917	DBHPZRFZMFVHTK-ZCFIWIBFSA-N	279.649	2.700	50	1	CFGF	
CCOP(=O)(OCC)/C(C#N)=C/c1nccn1C	13215723	DOHQHQVDIQPXAZ-CSKARUKUSA-N	269.241	2.551	50	1	CFGF	
CC(=N)/C(C#N)=C(/O)CSc1nnc(NC(C)C)s1	101966764	QXOQXGKMDORREL-APJXURGLSA-N	297.409	2.826	50	1	CFGF	
CO[C@@H]1CCC[C@@H](c2cc(C(=O)NN)nc3ccccc23)C1	299865153	NKJLVZBZSBFCCU-VXGBXAGGSA-N	299.374	2.511	50	1	CFGF	
N#CC=C1CCC(c2nnn3cnc4[nH]ccc4c23)CC1	1772606060	NCEZGQXQZSLZCV-UHFFFAOYSA-N	278.319	2.713	50	1	CFGF	
N#C/C(=C\C(=O)NCCc1ccc(O)cc1)c1ccccc1	13799954	QFYLZUBNBSAASM-FOWTUZBSSA-N	292.338	2.658	50	1	CFGF	
C[C@@H]1CC[C@H]2[C@@H](C)CO[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]23OO4	169305736	BOQMASYCUFVXCR-CCEZWXGKSA-N	268.353	2.868	50	1	CFGF	
C[C@@H](Cl)CC(=O)OC[C@H]1CCCN2CCCC[C@@H]12	195501492	ROHPXULMYHXOLH-UPJWGTAASA-N	273.804	2.812	50	1	CFGF	
N[C@H](CCl)c1nc2cccc(OC(F)(F)F)c2[nH]1	587010046	FGUUBTKJUUWOLB-RXMQYKEDSA-N	279.649	2.700	50	1	CFGF	
CCOc1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-]	1857656272	FUFWKNPLVBXUNS-UHFFFAOYSA-N	278.091	2.980	50	1	CFGF	
Cc1ccc(/C=N/NC(=O)c2nc3ccccc3[nH]2)cc1	1857646136	QJXIJHSGXMNWND-LICLKQGHSA-N	278.315	2.635	50	1	CFGF	
N#C/C(=C\c1ccc(C(=O)O)cc1)n1nc2ccccc2n1	6584410	JTGPVZQTPAODSZ-UKTHLTGXSA-N	290.282	2.651	50	1	CFGF	
CN(C)c1ccc(/C=C(\C#N)c2cccc[n+]2C)cc1	73199620	ZLQYXPBSCNOHSG-UHFFFAOYSA-N	264.352	2.641	50	1	CFGF	
O=C(/C=C/c1ccccc1)N/N=C/c1ccc(F)cc1	84712668	LPQYCJHJAVDWOA-BUJDNCMTSA-N	268.291	2.989	50	1	CFGF	
BrC/C=C/c1nc2cc3c(cc2[nH]1)OCO3	586974236	SZPFFNBMRLDILX-OWOJBTEDSA-N	281.109	2.700	50	1	CFGF	
Oc1ccc(N(CCCl)CCCl)c(F)c1	27558072	LPMRVEMHZLFEBH-UHFFFAOYSA-N	252.116	2.815	50	1	CFGF	
CO[C@@H]1O[C@H]2C[C@H]1C(C=O)=C1CC(C)(C)C[C@H]1[C@@H]2C	2356822047	FRNTWFACHLMROJ-UQXKVLDMSA-N	264.365	2.945	50	1	CFGF	
CC(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CCC(C=O)=C[C@@H]2[C@H]1C2(C)C	2356428814	YMAUHVYKJCCITR-IETPZCKNSA-N	292.375	2.657	50	1	CFGF	
Oc1nc(O)c2ccc([C@H](Cl)c3ccccc3)nc2n1	587367323	WBUJIEUVQQYTEQ-LLVKDONJSA-N	287.706	2.764	50	1	CFGF	
NC(=O)N/N=C/c1ccc(Oc2cc(F)ccc2F)cc1	27319699	LMOPONJGKKKIHW-QGMBQPNBSA-N	291.257	2.759	50	1	CFGF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1NC(=O)[C@H](C)Cl	587643339	DHQDBRPVDFFXNK-LURJTMIESA-N	281.699	2.950	50	1	CFGF	
CC(C)NC(=O)c1cc2cc(CCl)ccc2oc1=O	26574531	VVJLGQUTSKJXAC-UHFFFAOYSA-N	279.723	2.670	50	1	CFGF	
CC(=O)Nc1ccc(/C(C)=N\NC(=O)C2CCCC2)cc1	61925519	VMSMDDNIQBHEBW-WQRHYEAKSA-N	287.363	2.675	50	1	CFGF	
Fc1cnc2[nH]c(/C=C/CBr)nc2c1	586973673	MSAXCRMTHKKYNJ-OWOJBTEDSA-N	256.078	2.505	50	1	CFGF	
N#CCCCCC#CC#CC#CCCCCC[C@H](O)C#N	1857582490	DASCGFNZWHVXCU-SFHVURJKSA-N	280.371	2.916	50	1	CFGF	
CC(C)=NNC(=O)Cc1ccc(-n2cccc2)cc1	27892063	PIYVRHFXCSOYQA-UHFFFAOYSA-N	255.321	2.532	50	1	CFGF	
O=C(N/N=C/c1ccccc1)c1nc2ccccc2o1	1911577273	UKCNRJZYCPIUBP-MHWRWJLKSA-N	265.272	2.592	50	1	CFGF	
COc1cc2c3c(c1)O[C@]1(CCC[C@H]1Cl)[C@@H](C2)C3=O	587422874	VPHSXYUBAJXBNN-JVLSTEMRSA-N	278.735	2.973	50	1	CFGF	
CC1=C(OCCCBr)[C@@H](C)SC1=O	28340607	IDAPOIUUGJSLHK-SSDOTTSWSA-N	265.172	2.724	50	1	CFGF	
Cc1ncc([N+](=O)[O-])n1CCCCCBr	1857769453	KYZWYVAWXDNYAM-UHFFFAOYSA-N	276.134	2.665	50	1	CFGF	
C[C@@H]1CO[C@]2(O)CCC3=C[C@H](OO)C[C@H](C)[C@@]3(C)[C@@H]12	2356444148	MUKKKLAKEDIBSB-JXANYSRBSA-N	268.353	2.582	50	1	CFGF	
O=C(O)CCCCCCC(=O)N/N=C/c1cccs1	95809341	YVDNIIMDSCIIGT-GXDHUFHOSA-N	282.365	2.623	50	1	CFGF	
Cc1ccc(C(=O)NCCSSCCN(C)C)cc1	618009825	KZRWTXFVTKMAFD-UHFFFAOYSA-N	298.477	2.668	50	1	CFGF	
COC(=O)Cc1c(CCl)[nH]c2cccc([N+](=O)[O-])c12	587644241	RETLYYHLHJEIQJ-UHFFFAOYSA-N	282.683	2.530	50	1	CFGF	
CCC(=O)C=C[C@]1(CC)C[C@H](CC)[C@@H](CC(=O)OC)OO1	2356462651	ZYWPVHSWBXZTRP-JGGQBBKZSA-N	298.379	2.980	50	1	CFGF	
C[C@@H]1CC[C@@H]2[C@@H](C)CO[C@@H]3OC(C)(C)OO[C@@]32C1	43834660	DIYHAOSXMZYFHH-CYRBOEJBSA-N	256.342	2.868	50	1	CFGF	
O=C(O)CCCCCC(=O)N/N=C/C1CCCCC1	95808671	SMBQXQDQEPBDNX-RVDMUPIBSA-N	268.357	2.704	50	1	CFGF	
N#C/C(=C\c1ccccc1)c1nc2cncc([N+](=O)[O-])c2[nH]1	587187244	FFTNPDCHSKZBFE-IZZDOVSWSA-N	291.270	2.930	50	1	CFGF	
CC(C)c1n[nH]c2c1[C@H](Cc1ccccc1)C(C#N)=C(N)O2	6529620	ZGHROGUHGFCADE-GFCCVEGCSA-N	294.358	2.946	50	3	CFGF	
NC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	43569610	WOZDGOWTKSVECU-UHFFFAOYSA-N	279.380	2.715	50	1	CFGF	
O=C(N/N=C/c1ccc2ccccc2c1)c1ccccn1	3153379	JKTZUXAHVSZNDZ-XDHOZWIPSA-N	275.311	2.999	50	1	CFGF	
CC1(C)C[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)C(=O)CC[C@@]2(O)CCl	2356595053	RFIWRYBHCKNUDG-BKNSQDEOSA-N	286.799	2.529	50	1	CFGF	
C=C1C[C@@](CBr)(c2ccccc2)OC1=O	1911581188	LDPKNIPNYTUHLC-GFCCVEGCSA-N	267.122	2.780	50	1	CFGF	
CC(=O)O[C@@H]1O[C@@]2(C)CC[C@H]3[C@H](C)CCC[C@@]13OO2	43888612	CCIXUHWYORCEEY-WJUUCBRBSA-N	270.325	2.539	50	1	CFGF	
CC(C)[C@@H]1CC[C@]2(C)C[C@H]3OO[C@@]12[C@@H](OO)C=C3C=O	2356739667	RHLLNTAZVZVMSG-XPABHHOTSA-N	282.336	2.515	50	1	CFGF	
O=C(CCl)NC(=O)Nc1cccc(OC2CCCC2)c1	40414090	OINAENZHCYBDGU-UHFFFAOYSA-N	296.754	2.895	50	1	CFGF	
CC(C)(C)NC[C@H](SS(=O)(=O)O)c1ccccc1	621431804	NPBRLGBHBUAZLU-NSHDSACASA-N	289.422	2.652	50	1	CFGF	
CCOC(=O)NNc1[nH]c(-c2ccccc2)cc1C#N	40406968	PUPFHHCBRSFNEV-UHFFFAOYSA-N	270.292	2.626	50	1	CFGF	
CCOC(=O)Cc1c(CCl)[nH]c2cc([N+](=O)[O-])ccc12	587644533	ZFMZFMRVSJDQJV-UHFFFAOYSA-N	296.710	2.921	50	1	CFGF	
CCO[C@@H]1C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)[C@H]1Cl	587382112	OANIHFGMFHDHIL-SNPRPXQTSA-N	295.766	2.697	50	1	CFGF	
COC(=O)C1=CC[C@@H]([C@@](C)(O)CC=CC(C)(C)OO)CC1	2356407765	KKEVDHIOMCLDPJ-CJNGLKHVSA-N	298.379	2.851	50	1	CFGF	
CC=C1CN2CC[C@@]34C[C@H]2[C@@H]1C(C=O)=C3Nc1ccccc14	2356483742	WKACQPMBGWZDMR-LNLFQRSKSA-N	292.382	2.857	50	1	CFGF	
O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1	138786459	SUBDOSZYYCCUGC-UHFFFAOYSA-N	261.208	2.953	50	1	CFGF	
C=C1C(C)=C(C#N)C(=O)N1c1ccccc1OCC	64442456	BPBHBHMPGXKIJA-UHFFFAOYSA-N	254.289	2.786	50	1	CFGF	
C[C@@H](Cl)c1ccc(NCCCN)c([N+](=O)[O-])c1	28644950	YDDPGVMQPXDRSI-MRVPVSSYSA-N	257.721	2.655	50	1	CFGF	
CCN(NC(=O)Cc1ccccc1)c1ccccc1	1505331	DTZDFOVWTOTMLL-UHFFFAOYSA-N	254.333	2.787	50	1	CFGF	biogenic
O=C(CCl)Nc1nc2ccc3oc(=O)ccc3c2s1	40828389	LDKQSWVBUKOBSG-UHFFFAOYSA-N	294.719	2.580	50	1	CFGF	
CN1CCc2cn(C)nc2[C@H]1c1cccc(CCl)c1	963953809	DHGGJWMMYOWBEU-OAHLLOKOSA-N	275.783	2.736	50	1	CFGF	
O=C(N/N=C/c1ccc(O)cc1)c1coc2ccccc12	73311174	PDCKBQLMCLVYMC-RQZCQDPDSA-N	280.283	2.902	50	1	CFGF	
C=C(c1ccc(C)cc1)[C@H]1COC2(CCC(O)CC2)OO1	43523581	AGSYCZHLGKNQCG-AQFXKWCLSA-N	290.359	2.986	50	1	CFGF	
CC(=O)OC[C@]12CC[C@@H]3[C@H](/C=C(/C=O)CC[C@H]1O2)C3(C)C	238787406	UFFUHXLOFAGFNB-HSMITZLSSA-N	292.375	2.659	50	1	CFGF	
CC(C)[C@@H]1CC[C@@]2(C)C[C@H]3OO[C@@]12[C@@H](OO)C=C3C=O	2356739664	RHLLNTAZVZVMSG-AIEDFZFUSA-N	282.336	2.515	50	1	CFGF	
O=C(NN[C@@H](c1ccccc1)C(F)(F)F)c1ccncc1	1647457	LYWZPIZZDUIKQY-LBPRGKRZSA-N	295.264	2.620	50	1	CFGF	
O=C1Cc2c(nc3cccc4c3c2CC4)[C@@H]1Br	587209503	QJRMCFUWOXMFEJ-CYBMUJFWSA-N	288.144	2.895	50	1	CFGF	
N#C/C(=C\c1cccc(-c2cccc3[nH]ncc23)c1)C(N)=O	224396290	LZECOFRPCLZCOI-MDWZMJQESA-N	288.310	2.622	50	1	CFGF	
COC(=O)C1=CC[C@@H]([C@](C)(O)CC=CC(C)(C)OO)CC1	2356407766	KKEVDHIOMCLDPJ-CZUORRHYSA-N	298.379	2.851	50	1	CFGF	
CC1=CC(=O)[C@](O)([C@H](C)CC=CC(C)(C)OO)CC1	2356565131	QCTGKJGMUQLCDH-IUODEOHRSA-N	268.353	2.877	50	1	CFGF	
ClC[C@H](Cl)c1nc2cc3c(cc2[nH]1)OCO3	587007289	BRLNLYCOPKPULF-YFKPBYRVSA-N	259.092	2.810	50	1	CFGF	
CC(=O)N[C@H](/C=C/CBr)Cc1ccccc1	26376248	VJOVJKVFDPSURS-OQHXTRMZSA-N	282.181	2.685	50	1	CFGF	
O=C(CCCCC(=O)N/N=C/CCC1CCCCC1)NO	95808538	AJRKELZMGIZBKU-FOWTUZBSSA-N	297.399	2.515	50	1	CFGF	
C[C@H](Br)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	587007878	FNWOHKJDZXEEKC-CDUCUWFYSA-N	283.129	2.743	50	1	CFGF	
O=C(O)c1cc2nc([C@H](Cl)CCl)[nH]c2cc1F	587007786	HNIVADKKPMKVQV-RXMQYKEDSA-N	277.082	2.919	50	1	CFGF	
c1ccc(C2(c3ccccc3)OOC[C@@H]3O[C@H]32)cc1	100804797	FEDKFGDCANDMME-LSDHHAIUSA-N	254.285	2.659	50	1	CFGF	
CCO[C@H]1C[C@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@]32[C@@H](O1)O4	195237426	ZYEYXOUQBORZJP-VUFNAHJJSA-N	298.379	2.985	50	1	CFGF	
O=C(O)c1cc(F)cc2nc([C@@H](Cl)CCl)[nH]c12	587007921	IQFQJPPQVXALGE-LURJTMIESA-N	277.082	2.919	50	1	CFGF	
CCCCCC(=O)NNc1nncc(-c2ccccc2)n1	1842282	NCLOKYNWTNYNHH-UHFFFAOYSA-N	285.351	2.562	50	1	CFGF	
OB(O)c1cccc(/N=N/c2cc3ccccc3cc2O)c1	1857752429	SBQKEFWDYVQEFW-VHEBQXMUSA-N	292.103	2.641	50	1	CFGF	
C[C@H](Br)c1nc2cc3c(cc2[nH]1)OCCO3	587009048	UDIAQEIMWRYLJA-LURJTMIESA-N	283.125	2.790	50	1	CFGF	
N[C@H](CCl)c1nc2ccc(F)c(Br)c2[nH]1	587010003	DTKXOHFZVIXZAI-RXMQYKEDSA-N	292.539	2.703	50	1	CFGF	
COC(=O)[C@H](Br)[C@@H]1CCc2ccccc21	1630602	MGHOLMISTCETTF-GHMZBOCLSA-N	269.138	2.653	50	1	CFGF	
CC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2ccc(C)cc2)c1C	72177547	DOWBEDCSRVOFSH-GIJQJNRQSA-N	297.358	2.906	50	1	CFGF	
O=C[C@@H](Br)c1cc2c3c(cccc3n1)CC2	587208331	QBCBEPGAWCWVGR-SNVBAGLBSA-N	276.133	2.968	50	1	CFGF	
COc1ccc(CNNC(=O)c2cc3ccccc3[nH]2)cc1	1857597224	UAWRDQGVACGSHJ-UHFFFAOYSA-N	295.342	2.611	50	1	CFGF	
Cc1c(C(=O)N/N=C\c2ccncc2)oc2cccc(O)c12	1911576165	UUIFZCPDNYMLAT-NVMNQCDNSA-N	295.298	2.606	50	1	CFGF	
Cc1ccc(/C=C(/C#N)c2nc3cc[nH]c(=N)c3[nH]2)cc1	587189095	ZSNWWUQADQVNFK-WQLSENKSSA-N	275.315	2.743	50	1	CFGF	
CC(C)=CCCC(C=O)=CCCC(C=O)=CCO	2356419932	JTQHWXYEMUNZSH-UHFFFAOYSA-N	250.338	2.756	50	1	CFGF	
CC(=NNC(=O)c1ccc(C)cc1)c1ccccn1	252641141	ZAIXOMVBCZCVDY-UHFFFAOYSA-N	253.305	2.544	50	1	CFGF	
O=NN(CCCl)C(=O)NC1CCC(CCl)CC1	5133446	RVQVPYQLKZEUTR-UHFFFAOYSA-N	282.171	2.716	50	1	CFGF	
CCOP(=O)(OCC)/C(C#N)=C/c1cnc[nH]1	13215721	OUQOCZAVCNIIPK-BJMVGYQFSA-N	255.214	2.540	50	1	CFGF	
Cc1ccc(-n2nc(-c3cccs3)cc2C(=O)NN)cc1	958029476	BURZVTXPUWMGCD-UHFFFAOYSA-N	298.371	2.513	50	1	CFGF	
COc1cccc2nc(/C=C\CBr)[nH]c12	586973524	LBOJTIWSCRRWOX-UTCJRWHESA-N	267.126	2.980	50	1	CFGF	
CC(=O)OC[C@]1(C)[C@H]2/C=C(/C=O)CC[C@H]3O[C@]3(C)CC[C@H]21	15161549	GMAFZHLNPGHRGX-JQWRINJTSA-N	292.375	2.659	50	1	CFGF	
O=C(O)c1cc(F)cc2nc([C@H](Cl)CCl)[nH]c12	587007922	IQFQJPPQVXALGE-ZCFIWIBFSA-N	277.082	2.919	50	1	CFGF	
COC(=O)C[C@@]12CC[C@]3(OO1)C(C)(C)CCC[C@@]3(C)O2	43426963	OWRYTMKDRHCCIP-KFWWJZLASA-N	284.352	2.726	50	1	CFGF	
c1ccc(C2(c3ccccc3)OOC[C@@H]3O[C@@H]32)cc1	38158611	FEDKFGDCANDMME-GJZGRUSLSA-N	254.285	2.659	50	1	CFGF	
C=C1CC[C@H](C(C)C)C=C[C@](C)(O)[C@@H](O)C[C@@H]1OO	2356434783	DWYGOBYINKRDAC-AJNGGQMLSA-N	270.369	2.525	50	1	CFGF	
CC(C)C1=C[C@H](O)[C@]2(C)OO[C@H]1[C@H]1[C@@H]2CC[C@H]1C	137633853	VEIZSUGAEOKHOH-UDYJRIAMSA-N	252.354	2.695	50	1	CFGF	
C=C[C@](C)(O)C[C@@H](O)C=C(C)CC[C@H](OO)C(=C)C	2356433179	ZPWGNOCMZNCVKA-KKUMJFAQSA-N	270.369	2.835	50	1	CFGF	
CC(=O)OC[C@@]12CC[C@@H]3[C@H](C=C(C=O)CC[C@H]1O2)C3(C)C	299812201	UFFUHXLOFAGFNB-DLTWYDFYSA-N	292.375	2.659	50	1	CFGF	
N#C/C(=C/c1ccccc1)c1nc2cc(N)c(N)cc2[nH]1	587188542	SHGYGQVRWDIOBN-WDZFZDKYSA-N	275.315	2.791	50	1	CFGF	
C[C@@H]1CC[C@H]2CCO[C@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	195286412	VMIRHABKFDKEPK-WFQJECDVSA-N	254.326	2.622	50	1	CFGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CCl	587543804	LIVWMQALGZZKNY-QWHCGFSZSA-N	290.702	2.961	50	1	CFGF	
NC(=O)N/N=C/c1ccc(Oc2c(F)cccc2F)cc1	27309919	OIHIIODTSOYPTR-QGMBQPNBSA-N	291.257	2.759	50	1	CFGF	
O=C(O)C1CCC2(CC1)COC1(CCCCC1)OO2	72114556	UBPPSYKKXWBJCJ-UHFFFAOYSA-N	270.325	2.639	50	1	CFGF	
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1cccs1	12352640	CPXCUSISXFTYFB-UXBLZVDNSA-N	271.297	2.949	50	1	CFGF	
CC1(C)[C@@H]2CC[C@](C)(OO)C3=CC[C@](C)(O)[C@@H]3[C@@H]21	2356452222	JJISSAPAAQAJCY-FWTMIXAASA-N	252.354	2.998	50	1	CFGF	
NC(=O)N/N=C/c1ccc(Oc2ccc(F)c(F)c2)cc1	27314615	RMNIZJBVMFHIGN-QGMBQPNBSA-N	291.257	2.759	50	1	CFGF	
CC=CCCCCC(=O)[C@H](C)C(=O)N1CC[C@@H](Cl)C1=O	2356347560	UMHAEHDRWGBOTH-NWDGAFQWSA-N	299.798	2.694	50	1	CFGF	
Cc1ccc(/C=C(\C#N)c2nc3cncnc3[nH]2)cc1	587189117	ZZYWIBSMYYRQNW-WUXMJOGZSA-N	261.288	2.726	50	1	CFGF	
CO[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	100843457	SXYIRMFQILZOAM-FITUIQTESA-N	298.379	2.841	50	1	CFGF	
CC1(C)C[C@@H]2[C@@H]1C[C@H]1O[C@@]1(C)C(=O)CC[C@@]2(O)CCl	238751720	RFIWRYBHCKNUDG-GUWLUGEHSA-N	286.799	2.529	50	1	CFGF	
O=C(O)c1ccc2nc(/C=C\CBr)[nH]c2c1	586973679	MSHFEFSBEABZRM-UPHRSURJSA-N	281.109	2.669	50	1	CFGF	
Cc1ccc(C(=O)N/N=C\[C@@H]2CC=CCC2)cc1[N+](=O)[O-]	15894615	PMGFUVOQGYOGDN-YUSFRKCESA-N	287.319	2.975	50	3	CFGF	
COc1ccc2c(c1)[C@@]13CC=C(C=O)C[C@@H]1[C@@H](C2)N(C)CC3	27714203	DYFJYLJLJRNDLF-QRVBRYPASA-N	297.398	2.729	50	1	CFGF	
CCCCCCSC(=S)NNC(=O)c1ccncc1	169336958	KJLASUIQTYWRRB-UHFFFAOYSA-N	297.449	2.914	50	1	CFGF	
O=[N+]([O-])c1cccc(Cc2nnc(SCCCl)o2)c1	82151684	SDYBTHGBCJXZFL-UHFFFAOYSA-N	299.739	2.900	50	1	CFGF	
OC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	43845662	RQQVZFNVBNKMKN-UHFFFAOYSA-N	280.364	2.748	50	1	CFGF	
COc1ccc(Cl)cc1C#Cc1c[nH]nc1C(=O)Cl	587910402	YWOWKXWORGFKMF-UHFFFAOYSA-N	295.125	2.851	50	1	CFGF	
C=C1C[C@](CBr)(c2ccccc2OC)OC1=O	1911573120	XOHWSHOZWFNVRN-ZDUSSCGKSA-N	297.148	2.789	50	1	CFGF	
CC(C)C1=C[C@H](O)[C@@]2(C)OO[C@@H]1[C@H]1[C@@H]2CC[C@H]1C	196884449	VEIZSUGAEOKHOH-IONOKRPISA-N	252.354	2.695	50	1	CFGF	
CC(=O)Nc1ccc(/C(C)=N/NC(=O)C2CCCC2)cc1	61925518	VMSMDDNIQBHEBW-WOJGMQOQSA-N	287.363	2.675	50	1	CFGF	
FC(F)(F)c1ncc2nc([C@H](Cl)CCl)nc-2[nH]1	587007028	ASSAILSPCHELGI-GSVOUGTGSA-N	285.056	2.842	50	1	CFGF	
CC1=NC2(CCCCC2)N(Cl)C(=O)[C@@H]1SC#N	1642891	ZLRSAEBHZRFXLB-SECBINFHSA-N	271.773	2.687	50	1	CFGF	
COC(=O)[C@@H](Cl)c1[nH]c2cccc([N+](=O)[O-])c2c1C	587644206	PVRFAPKEWSJYMO-JTQLQIEISA-N	282.683	2.837	50	1	CFGF	
CN1CCc2cn(C)nc2[C@@]1(CCl)c1ccc(F)cc1	963955707	RRJBFHPBUKHYHY-OAHLLOKOSA-N	293.773	2.530	50	1	CFGF	
Cc1ccc(C)c2[nH]c(C(C)(C)NC(=O)CCl)nc12	587009386	CPMJRTLCEWHPOF-UHFFFAOYSA-N	279.771	2.770	50	1	CFGF	
CCCNNC(=O)c1ccc(NC(=O)c2ccccc2)cc1	1857564864	JYBYRHHEZONZJB-UHFFFAOYSA-N	297.358	2.583	50	1	CFGF	
Cc1nc(SSc2ccccc2[N+](=O)[O-])n[nH]1	103213034	UTRPHTRRWQYBMX-UHFFFAOYSA-N	268.323	2.821	50	1	CFGF	
COc1cc2nc(CBr)[nH]c2cc1F	586972671	ZCDQJGXAONBNFL-UHFFFAOYSA-N	259.078	2.606	50	1	CFGF	
CN(C)C(=O)[C@H](Cl)c1cc2c3c(cccc3n1)CC2	587209656	VMAVNMLJNCJTMV-CQSZACIVSA-N	274.751	2.702	50	1	CFGF	
Br[C@H]1CSc2cccc3ccc[n+](c23)C1	6010352	NJGDLZNQNNWWBU-SNVBAGLBSA-N	281.198	2.997	50	1	CFGF	
O=C(N/N=C1\CCCc2[nH]ccc21)Nc1ccccc1	40575919	SCWXWWKATJKCAV-NBVRZTHBSA-N	268.320	2.877	50	1	CFGF	
C[C@@H](Cl)CC(=O)Nc1nnc(-c2ccncc2)s1	1857559630	PWGYMEVWBVQPAW-SSDOTTSWSA-N	282.756	2.556	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@H]2C1(C)C	15147958	LWRNXEVCYOKYID-LJIGWXMPSA-N	292.375	2.705	50	1	CFGF	
Cc1ccc(NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1	13781207	HHMIWGLRJBRDKR-UHFFFAOYSA-N	293.326	2.802	50	1	CFGF	
CCc1cc(SC#N)cc(CC)c1N1C(=O)C=CC1=O	114112	FCSDWHZKHHAXQC-UHFFFAOYSA-N	286.356	2.814	50	1	CFGF	
O=CC=Cc1ccc2c(c1)[C@@H](CO)[C@@H](c1ccc(O)cc1)O2	2356662986	OXARWFHMBHALJA-SJLPKXTDSA-N	296.322	2.814	50	1	CFGF	
CC(=O)N(/N=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1	31840348	BBWSBUROEQHSAP-WJDWOHSUSA-N	283.287	2.982	50	1	CFGF	
C[C@@H]1CC[C@H]2[C@@H](C)CO[C@@H]3OC(C)(C)OO[C@]23C1	43834665	DIYHAOSXMZYFHH-OIRVYTLQSA-N	256.342	2.868	50	1	CFGF	
CC(C)[C@H]1CC[C@]2(C)C[C@@H]3OO[C@]12[C@@H](OO)C=C3C=O	238782599	RHLLNTAZVZVMSG-FQKPHLNHSA-N	282.336	2.515	50	1	CFGF	
CC(C)c1ccc(/C=C(\C#N)C(=O)NC2=NCCS2)cc1	95755590	OOYLOZILAZZRIC-NTEUORMPSA-N	299.399	2.936	50	1	CFGF	
N#C/C(=C\c1cccc([N+](=O)[O-])c1)n1nnc2ccccc21	6584452	HIUCOUJVWFCNHW-UKTHLTGXSA-N	291.270	2.861	50	1	CFGF	
C[C@@H](Cl)C(=O)NCc1cc2c3c(cccc3n1)CC2	587209274	MQRMTSSTENFKTJ-SECBINFHSA-N	274.751	2.577	50	1	CFGF	
CC[C@@H](C)[C@H]1C(O)=C(C#N)C(=O)N1Cc1ccccc1	40791298	ZVDQIIXDDDGPPW-RISCZKNCSA-N	270.332	2.779	50	1	CFGF	
Cc1ccc(/C=C(\C#N)n2nc3cccnc3n2)cc1	1857629241	FENBSDCBZKGPJY-UKTHLTGXSA-N	261.288	2.656	50	1	CFGF	
O=C1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3	621431791	MJLLNMQXILOMEO-LZZSGRCPSA-N	278.348	2.957	50	1	CFGF	
COC(C)(C)[C@@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587373473	QYDKEOUTQUTHDC-HNNXBMFYSA-N	297.782	2.945	50	1	CFGF	
CCC[C@]12CC[C@H]3[C@H](C)CC[C@H]4CC(=O)O[C@@H](O1)[C@@]43OO2	195277748	VNQRXNRTHBNAFH-COAWFKALSA-N	296.363	2.929	50	1	CFGF	
C[C@H](Br)c1nc2ccc(CO)cc2[nH]1	587009246	YJXIEVGSZDRUDV-LURJTMIESA-N	255.115	2.511	50	1	CFGF	
CC(C=O)=CCCC1=C[C@H](c2cc(O)ccc2O)OC1=O	2356615006	RMRKJRDHXPFMFC-OAHLLOKOSA-N	288.299	2.548	50	1	CFGF	
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CCl)cc21	39284619	PVPRIEHLFWYCOF-UHFFFAOYSA-N	288.686	2.612	50	1	CFGF	
CN(/N=N/c1ccccc1C(=O)NN)C1CCCCC1	18129960	LIYNUIHEXLZBRZ-ISLYRVAYSA-N	275.356	2.553	50	1	CFGF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC=C[C@@](C)(OO)[C@@H]3C[C@H]12	238747720	NBRRYBJTZOATDV-URFZWBKFSA-N	264.321	2.709	50	1	CFGF	
CC(=O)OCC[C@@]1(C)C[C@@]2(CCC[C@@H](C)C2)OO1	169361890	WXENBGKOKGMJKY-XBFCOCLRSA-N	256.342	2.999	50	1	CFGF	
COC(=O)C1=CC[C@H]([C@](C)(O)CC=CC(C)(C)OO)CC1	2356407767	KKEVDHIOMCLDPJ-XJKSGUPXSA-N	298.379	2.851	50	1	CFGF	
COc1ccc(/C=C/C=N/NC(=O)c2ccncc2)cc1	45317027	WGRUOBCCFYMAMC-MKBOCBPUSA-N	281.315	2.519	50	1	CFGF	
Cc1ccc(/C=C(/C#N)c2nc3cnncc3[nH]2)cc1	587187624	JPYONKVERREANS-SDQBBNPISA-N	261.288	2.726	50	1	CFGF	
Cc1cc2nc([C@H](N)CCl)[nH]c2cc1Br	587009934	XMEYXTSUUPOTAX-SSDOTTSWSA-N	288.576	2.872	50	1	CFGF	
CO[C@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	100867900	SXYIRMFQILZOAM-RMYOFXCQSA-N	298.379	2.841	50	1	CFGF	
Cc1[nH]c2c(C(=O)O)cccc2c1NC(=O)[C@H](C)Cl	587639215	YALAPEUZOXHBJV-LURJTMIESA-N	280.711	2.740	50	1	CFGF	
C/C=C(\c1ccccc1)N(CCOC)C(=O)CCl	204822163	JQFZURVFCZEMNY-QLKAYGNNSA-N	267.756	2.761	50	1	CFGF	
C#CCN(C(=O)N(CCCl)N=O)C1CCCCC1	26394566	GDLDMLQDFPHVSA-UHFFFAOYSA-N	271.748	2.597	50	1	CFGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C)Cl)O2	587374193	VCQQQLCZXNNPCV-ISVAXAHUSA-N	253.729	2.928	50	1	CFGF	
CC(C)Oc1ccc(C(=O)CCl)cc1[N+](=O)[O-]	1857650025	MBJOLORFUQIBTK-UHFFFAOYSA-N	257.673	2.804	50	1	CFGF	
C=C1CC[C@H](C(C)C)C=C[C@](C)(O)[C@H](O)C[C@@H]1OO	2356434785	DWYGOBYINKRDAC-XQLPTFJDSA-N	270.369	2.525	50	1	CFGF	
CO[C@H]1CC[C@@H](c2cc(C(=O)NN)nc3ccccc32)CC1	299866573	PANCFILUXIXDAA-TXEJJXNPSA-N	299.374	2.511	50	1	CFGF	
CC(C)[C@@H]1CC[C@]2(C)C[C@H]3OO[C@@]12[C@H](OO)C=C3C=O	2356739665	RHLLNTAZVZVMSG-NJVJYBDUSA-N	282.336	2.515	50	1	CFGF	
CCOC[C@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587372986	ORDUGWAWMBCQLI-CQSZACIVSA-N	283.755	2.557	50	1	CFGF	
CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@]2(C)C(=O)CCC3(C)C	102837702	KLVLZPYIONMIPB-YXAMBPQSSA-N	296.363	2.567	50	1	CFGF	
CC1=CCCC(C)(C)[C@@H]1/C=C/c1cc(C(=O)NN)no1	95574366	BDAJRWOIHJCSCW-NNNHXZLVSA-N	275.352	2.674	50	1	CFGF	
O=C(N/N=C\c1ccco1)c1ccc2ncccc2c1	1857550025	QSQTWSOPTBHGKW-YVLHZVERSA-N	265.272	2.592	50	1	CFGF	
Cc1ccccc1/C=N/NC(=O)CCCCCCC(=O)O	95808592	NPIREVIOYSWFCP-SFQUDFHCSA-N	290.363	2.870	50	1	CFGF	
COc1cc2ccc(=O)oc2cc1OCCBr	95590791	FARGBCFNOKWNLT-UHFFFAOYSA-N	299.120	2.575	50	1	CFGF	
CCOC(=O)[C@](C#N)(Cc1ccccc1)OOC(C)(C)C	95555567	YHPBMZFJVZRCER-MRXNPFEDSA-N	291.347	2.801	50	1	CFGF	
CC(=O)OCC[C@]1(C)C[C@@]2(CCC[C@H](C)C2)OO1	44417676	WXENBGKOKGMJKY-YUTCNCBUSA-N	256.342	2.999	50	1	CFGF	
CC(C)(C)C(=O)[C@@H](Cl)C(=O)Nc1ccccc1	363062	XJFGZQMRELIYGR-SNVBAGLBSA-N	253.729	2.848	50	3	CFGF	
CC(C=O)=CCCC(C)=C[C@@H](O)CC(C)=CCO	2356445459	CBWQPNCUTFARPC-OAHLLOKOSA-N	252.354	2.548	50	1	CFGF	
CC(=O)OC[C@]12CC[C@@H]3[C@H](/C=C(\C=O)CC[C@H]1O2)C3(C)C	238787408	UFFUHXLOFAGFNB-GZEVXWGMSA-N	292.375	2.659	50	1	CFGF	
N[C@H](CCl)c1nc2cc(Br)cc(F)c2[nH]1	587012019	WETYVVBEQOJEMO-ZCFIWIBFSA-N	292.539	2.703	50	1	CFGF	
O=C1OC(=O)c2cc(-c3nc4c(Cl)ccnc4[nH]3)ccc21	586907079	JXHVSYGPWDSEPE-UHFFFAOYSA-N	299.673	2.589	50	1	CFGF	
O=C1c2cc3c(cc2C[C@@H]1Br)CCC3	1855437	VWGJPHHXTSTPJQ-NSHDSACASA-N	251.123	2.678	50	1	CFGF	
C/C(=N\NC(=O)c1ccc(C)cc1)c1ccccn1	345322	ZAIXOMVBCZCVDY-SFQUDFHCSA-N	253.305	2.544	50	1	CFGF	
Cc1nc(NC(=O)CCCCl)c(C)c(C)c1O	221279188	BJAHUJBQFOFBQP-UHFFFAOYSA-N	256.733	2.670	50	1	CFGF	
C=CCSSc1nnnn1-c1ccccc1	1772628777	JSZRCDILAKGWQB-UHFFFAOYSA-N	250.352	2.589	50	1	CFGF	
CCCCC[C@]1(OC)CC[C@@H](CC(=O)NCC)OO1	14165873	NHXNFIDLRSGCSD-GXTWGEPZSA-N	273.373	2.546	50	1	CFGF	
COc1cc2c3c(c1)O[C@@](C)([C@H](C)Cl)[C@@H](C2)C3=O	587417370	LZSGFYLIWKZNBC-BNOYYICYSA-N	266.724	2.829	50	1	CFGF	
ClCCCn1nnc(-c2ccc(Cl)cc2)n1	1857744831	LKJMRXMFFINIAC-UHFFFAOYSA-N	257.124	2.622	50	1	CFGF	
O=C(N/N=C\c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	31861842	BZJITMQJXFAJGL-GDNBJRDFSA-N	284.275	2.750	50	1	CFGF	
CC(C=O)=CC=CC=C1Oc2ccc(O)cc2C1=O	2356823198	GJQZFCVSLJUBME-UHFFFAOYSA-N	256.257	2.553	50	1	CFGF	
N[C@H](CCl)c1nc2c(Cl)c(Cl)cnc2[nH]1	587010001	DRAGXGLDLAJTDY-SCSAIBSYSA-N	265.531	2.503	50	1	CFGF	
COc1ccc2c(c1)CCC1=C/C(=N\NC(N)=O)CC[C@]12C	5824284	ZAONFEXQEUMPKU-MCRQTXEHSA-N	299.374	2.644	50	1	CFGF	
C=C1CC[C@@H]2[C@H](/C=C(/C=O)CCC1=O)[C@@]2(C)COC(C)=O	14496339	ZUWPSFKGEACNOM-CFXMSHTJSA-N	290.359	2.626	50	1	CFGF	
COc1cccc(/C=C(\C#N)n2nnc3ccccc32)c1	34073527	BJFSLWWVGZNPDD-UKTHLTGXSA-N	276.299	2.962	50	1	CFGF	
C[C@@H]1CC[C@H]2C3(CC3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4	43278832	UTJQVEFLKLNCOH-PMNGZKASSA-N	294.347	2.539	50	1	CFGF	
CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	100843461	SXYIRMFQILZOAM-JNENZHJKSA-N	298.379	2.841	50	1	CFGF	
C=C(c1ccccc1)[C@H]1COC2(CCC(O)CC2)OO1	43482061	LQFSTYASTASDBY-HWOWSKLDSA-N	276.332	2.678	50	1	CFGF	
O=[S@](CCCCN=C=S)CCc1ccccc1	96922896	JMNVEHVDJDBATJ-KRWDZBQOSA-N	267.419	2.861	50	1	CFGF	
CC[C@@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587374441	YDZVYIOMNWYUJA-ZDUSSCGKSA-N	253.729	2.930	50	1	CFGF	
O=C(Cl)c1cc2cc([N+](=O)[O-])ccc2cc1O	169729297	YFUNUMHPGGDDNI-UHFFFAOYSA-N	251.625	2.833	50	1	CFGF	
Cc1cncc2nc(/C=C/CBr)[nH]c12	586974768	ZJEJSWUYNHNFOR-NSCUHMNNSA-N	252.115	2.674	50	1	CFGF	
CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)CCl	169331642	FDQSNXYKBUKDLR-UHFFFAOYSA-N	298.770	2.694	50	1	CFGF	
Cc1ccc([C@]23OO[C@@]4(C)O[C@@](C)(CC[C@H]42)O3)cc1	103019663	OHVLDHYNHYODMR-TUVASFSCSA-N	262.305	2.999	50	1	CFGF	
COc1cc2c3c(c1)O[C@](C)([C@H](C)Cl)[C@@H](C2)C3=O	587417373	LZSGFYLIWKZNBC-MRCLBUSBSA-N	266.724	2.829	50	1	CFGF	
N#Cc1cc2nc(/C=C\CBr)[nH]c2cc1C#N	586974013	PLUVIZNMYVCTOA-UPHRSURJSA-N	287.120	2.714	50	1	CFGF	
C=C(CCCO)[C@@H]1COC2(OO1)C1CC3CC(C1)CC2C3	43781058	SSPKBIKNQWBOFF-IKXAHOJESA-N	294.391	2.815	50	1	CFGF	
Cc1ncc(C#CCCCCCl)cc1OC[C@@H]1CCN1	95581591	CCEBJZRLEVFTNS-HNNXBMFYSA-N	292.810	2.891	50	1	CFGF	
COc1ccc([C@H](CN(C)C)[Si]2(O)CCCC2)cc1	195843766	NPHHKEQIFWZXEX-HNNXBMFYSA-N	279.456	2.611	50	1	CFGF	
N#Cc1cc2nc([C@H](Cl)CCl)[nH]c2cc1C#N	587008684	QILPZDITFNCSAA-MRVPVSSYSA-N	265.103	2.825	50	1	CFGF	
C/N=C(/S)[C@@]1(c2cccnc2)CCCC/C1=C\C=O	13589994	PNZLEYWCSWRMRN-BLMSOEDDSA-N	274.389	2.977	50	1	CFGF	
CC/C(C)=N/O[P@@](N)(=O)NCCC(Cl)Cl	29466113	RPXTWBIITKZOMI-KXCGHJCSSA-N	276.104	2.639	50	1	CFGF	
C=C1CC[C@H](C(C)C)C=C[C@](C)(O)[C@H](O)C[C@H]1OO	2356434786	DWYGOBYINKRDAC-YJNKXOJESA-N	270.369	2.525	50	1	CFGF	
N[C@H](CCl)c1nc2cc(Br)c(F)cc2[nH]1	587009693	BQBZYJFTIOPRJI-ZCFIWIBFSA-N	292.539	2.703	50	1	CFGF	
CC(=O)NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl	1772576878	XZNRAZLMKCLNRH-UHFFFAOYSA-N	273.934	2.871	50	1	CFGF	
O=C(NCCc1ccc(Br)cc1)[C@@H](F)Cl	73374216	DYYKYIDKFGCXEH-SECBINFHSA-N	294.551	2.642	50	1	CFGF	
C[C@@H]1CC[C@H]2[C@@H](C)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	100863734	BOQMASYCUFVXCR-LHJKONGQSA-N	268.353	2.868	50	1	CFGF	
COc1ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2c1	586906264	KMKXNVATBLRJFI-UHFFFAOYSA-N	294.266	2.549	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@@]23C[C@@H]1OO[C@]2(C)C(=O)CCC3(C)C	169668953	KLVLZPYIONMIPB-KOZAUXTDSA-N	296.363	2.567	50	1	CFGF	
CC(C)CN(NC(=O)OC(C)(C)C)c1cccc(C#N)n1	58568486	TVGLGJSUALBUIY-UHFFFAOYSA-N	290.367	2.855	50	1	CFGF	
C/N=C(/S)[C@]1(c2cccnc2)CCCC/C1=C\C=O	13589995	PNZLEYWCSWRMRN-CUXKMMBLSA-N	274.389	2.977	50	1	CFGF	
COCCc1nc(-c2ccc(N=C=S)cc2)no1	28241078	VXAWRZABAJWMQY-UHFFFAOYSA-N	261.306	2.660	50	1	CFGF	
CN1CCc2cnn(C)c2[C@]12CCCCC[C@@H]2Cl	963954871	MKYXLOJWGDKYAK-GXTWGEPZSA-N	267.804	2.675	50	1	CFGF	
O=C1C[C@H](CCC#CCO[C@@H]2CCCCO2)SS1	35034106	NMKCZEQNJXDJFX-AAEUAGOBSA-N	286.418	2.994	50	1	CFGF	
CCCCC[C@@]1(OC)CC[C@@H](CC(=O)NCCC)OO1	14165855	UZMCOFIWJBDFCB-ZFWWWQNUSA-N	287.400	2.936	50	1	CFGF	
C[C@@]12CCC[C@@]3(C)C(=O)OC(=O)[C@H](c4ccccc41)[C@H]23	2356696602	HPJFNUUFNUSVSA-BQGCOEIASA-N	270.328	2.931	50	1	CFGF	
Oc1nc(O)c2ccc(-c3cccc(CCl)c3)nc2n1	587368768	OMWXZXHWXWXMEM-UHFFFAOYSA-N	287.706	2.842	50	1	CFGF	
O=C1c2cccc3cccc(c23)C(=O)N1CCN=C=S	72178025	HEOAIBICWACXEP-UHFFFAOYSA-N	282.324	2.539	50	1	CFGF	
COC(=O)c1ccc2nc([C@H](C)Br)[nH]c2c1	587008965	PTYFLFALVQQIKH-LURJTMIESA-N	283.125	2.805	50	1	CFGF	
O=C1C=CC=C/C1=C\NNC(=O)c1cccc2ccccc12	13126616	XOWYKSNZJTXOMX-WYMLVPIESA-N	290.322	2.653	50	3	CFGF	
O=C(N/N=C(\c1ccccc1)C(F)(F)F)c1ccncc1	17255949	HSLNJPGFVWIQSL-XDHOZWIPSA-N	293.248	2.778	50	1	CFGF	
CO[C@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3	169342046	SXYIRMFQILZOAM-VSPOPZGASA-N	298.379	2.841	50	1	CFGF	
CCCNNC(=O)C1c2ccccc2Oc2ccccc21	1857540941	VMWBJUBSISGLHL-UHFFFAOYSA-N	282.343	2.955	50	1	CFGF	
CO[C@H]1O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3	100867896	SXYIRMFQILZOAM-OTFXVNSVSA-N	298.379	2.841	50	1	CFGF	
CC(=O)OC[C@]12CC[C@@H]3[C@@H](C=C(C=O)CC[C@@H]1O2)C3(C)C	2356525028	UFFUHXLOFAGFNB-PNBKFKSVSA-N	292.375	2.659	50	1	CFGF	
C[C@H](Cl)COC(=O)C=Cc1ccc([N+](=O)[O-])cc1	2356846503	QRJGJOUSXBFSAF-VIFPVBQESA-N	269.684	2.779	50	1	CFGF	
O=C(CBr)NCCc1ccc2ccccc2c1	138657822	XHASPPORDLWRPY-UHFFFAOYSA-N	292.176	2.893	50	1	CFGF	
Cc1cnc2[nH]c(/C=C/CBr)nc2c1	586974722	YRFFURGWAXRZJC-NSCUHMNNSA-N	252.115	2.674	50	1	CFGF	
N[C@H](CCl)c1nc2ccc(Br)cc2[nH]1	587010045	FGPVMBNTQILBCK-ZCFIWIBFSA-N	274.549	2.564	50	1	CFGF	
O=C(NN/C=C1\C=Nc2ccccc21)c1ccccc1	13119016	RZAYOYKSDPKPJC-ACCUITESSA-N	263.300	2.678	50	3	CFGF	
C=C(C=O)[C@H]1Cc2cc([C@H](C)OC(=O)C=CC)ccc2O1	2356584625	LKYWRBFGMWAOKS-BLLLJJGKSA-N	286.327	2.926	50	1	CFGF	
O=C(NC(=O)c1ccccc1O)c1cccc(CCl)c1	84714117	GISGJVLKBOHLSH-UHFFFAOYSA-N	289.718	2.701	50	1	CFGF	
C[C@@H]1CO[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	43845638	BOQMASYCUFVXCR-ZWGONVHWSA-N	268.353	2.868	50	1	CFGF	
COC(=O)c1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587008973	SXWIGVJCCYIQET-ZETCQYMHSA-N	273.119	2.868	50	1	CFGF	
N#C/C(=C\c1ccc(C(=O)O)cc1)n1nnc2ccccc21	6584432	XNHBZLVULJQADA-UKTHLTGXSA-N	290.282	2.651	50	1	CFGF	
CCN(CC)c1ccc(/C=N\NC(=O)c2ccco2)cc1	33294565	NUFJVJRIKWMAHU-ATVHPVEESA-N	285.347	2.890	50	1	CFGF	
Cc1c(O)ccc2c1[C@@](C)(CCCCl)N[C@H](C(=O)O)C2	963493808	XFGRJAHHRIOQST-XHDPSFHLSA-N	297.782	2.534	50	1	CFGF	
CC1=N[C@](Nc2ncccc2C)(C(F)(F)F)C(O)=C1C#N	19329479	XMEMEFKZALLYFF-GFCCVEGCSA-N	296.252	2.871	50	1	CFGF	
CC(=O)OC[C@]12CC[C@@H]3[C@@H](C=C(C=O)CC[C@H]1O2)C3(C)C	2356525027	UFFUHXLOFAGFNB-KCYZZUKISA-N	292.375	2.659	50	1	CFGF	
COc1ccc(/C=C(/C#N)C(=O)c2ccc[nH]2)cc1	169329424	LUPBFEAFNZWDAI-XFXZXTDPSA-N	252.273	2.813	50	1	CFGF	
Cc1cccc([C@H]2C(C#N)=C(N)Oc3cc(N)ccc32)c1	7364952	LWIORCXBIBPWJQ-MRXNPFEDSA-N	277.327	2.795	50	1	CFGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cocn1)O2	587374339	WWPXRDGOZOWZMR-CQSZACIVSA-N	292.722	2.665	50	1	CFGF	
Cc1ccc2c(ccc3nc([C@H](N)CCl)[nH]c32)n1	587010992	POWWUNOQTLXVKP-SECBINFHSA-N	260.728	2.658	50	1	CFGF	
CCO/C=C(\C#N)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587387509	SWQWHSXEQXYKID-PXUDHTSWSA-N	286.331	2.745	50	1	CFGF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@](C)(OO)C3=C[C@H]12	238746669	NMRHNQLOUXDFNY-FKGLVLAHSA-N	264.321	2.853	50	1	CFGF	
CC(=O)OCC[C@]1(C)C[C@@]2(CCC[C@@H](C)C2)OO1	44417672	WXENBGKOKGMJKY-BNOWGMLFSA-N	256.342	2.999	50	1	CFGF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@](C)(O)CC[C@@]13OO)C2(C)C	238788024	FCHYGGDHUGEYDO-MYYUVRNCSA-N	252.354	2.998	50	1	CFGF	
CSc1ccc2c(c1)N(S(C)(=O)=O)C[C@H]2CCl	5823183	ZZRLAYZRCAMQBF-MRVPVSSYSA-N	291.825	2.511	50	1	CFGF	
NC(=O)c1cc(Cc2ccccc2)cc(C(=O)CCl)c1	29055576	YHRULSCKGFGMAW-UHFFFAOYSA-N	287.746	2.798	50	1	CFGF	
O=C(NCCc1ccc(Br)cc1)[C@H](F)Cl	73374219	DYYKYIDKFGCXEH-VIFPVBQESA-N	294.551	2.642	50	1	CFGF	
FC(F)(F)c1ncc2nc([C@@H](Cl)CCl)nc-2[nH]1	587007036	ASSAILSPCHELGI-VKHMYHEASA-N	285.056	2.842	50	1	CFGF	
C[C@@H]1CC[C@@H]2CCO[C@@H]3O[C@]4(C)CC[C@@H]1[C@]23OO4	169371067	VMIRHABKFDKEPK-IKKURHKOSA-N	254.326	2.622	50	1	CFGF	
O=C(/N=C1\SSC2=NCCN21)c1ccc(Cl)cc1	34040706	VFDNQJRRVOAWRH-KAMYIIQDSA-N	297.792	2.903	50	1	CFGF	
C=C[C@@](C)(O)C[C@@H](O)/C=C(\C)CC[C@H](OO)C(=C)C	85760080	ZPWGNOCMZNCVKA-ZXBWAQTNSA-N	270.369	2.835	50	1	CFGF	
O=C(O)c1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587007462	DFDRELAMAIMNHN-ZCFIWIBFSA-N	259.092	2.780	50	1	CFGF	
COC(=O)c1[nH]c2cc(F)ccc2c1CCCl	587633264	XDDAHBLRCSEEBD-UHFFFAOYSA-N	255.676	2.875	50	1	CFGF	
C[C@@H]1CO[C@]2(O)CCC3=C[C@H](OO)C[C@H](C)[C@]3(C)[C@H]12	2356444149	MUKKKLAKEDIBSB-QPPDSGJXSA-N	268.353	2.582	50	1	CFGF	
COc1ccc([C@@H](CN(C)C)[Si]2(O)CCCC2)cc1	195843772	NPHHKEQIFWZXEX-OAHLLOKOSA-N	279.456	2.611	50	1	CFGF	
Cc1[nH]c2ccc(OCc3ccccc3)cc2c1C(=O)NN	1857604985	ZQBZMMFQPBVLDN-UHFFFAOYSA-N	295.342	2.659	50	1	CFGF	
C[C@H]1CO[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@]24OO3	100788938	BOQMASYCUFVXCR-IKIFBEIWSA-N	268.353	2.868	50	1	CFGF	
CCOC(=O)c1ccccc1SSc1nc[nH]n1	103214623	NLOBUILOBKPQFZ-UHFFFAOYSA-N	281.362	2.781	50	1	CFGF	
CC(C)(F)[C@@H](Br)c1nc2cc(=N)[nH]cc2[nH]1	587086571	DKUITOPERFUITM-QMMMGPOBSA-N	287.136	2.555	50	1	CFGF	
C=C[C@]1(C)CC[C@H]([C@H](C)[C@@]2(O)C[C@H](C(=C)C)OO2)O1	2356614484	WUGHBEWHQCBIIZ-NJVJYBDUSA-N	268.353	2.731	50	1	CFGF	
COP(=O)(OC)C(=O)Oc1ccc([N+](=O)[O-])cc1	3653655	LENOEKSPZDHTDQ-UHFFFAOYSA-N	275.153	2.580	50	1	CFGF	
Cc1c(/C=N\NC(=O)c2csc3ccccc23)cnn1C	13111513	DUXJTALOCYFQBE-APSNUPSMSA-N	298.371	2.707	50	3	CFGF	
O=C(N/N=C/c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])o1	58627008	MVCPVHURZAWWCT-VGOFMYFVSA-N	293.666	2.605	50	1	CFGF	
CN(/N=C/c1ccccc1)C(=O)c1ccc2c(c1)OCO2	45285004	REOFLOFVFPHHAL-LICLKQGHSA-N	282.299	2.521	50	1	CFGF	
BrC[C@H]1CN/C(=N/Cc2ccccc2)S1	653708689	RORPSPZINRHVQE-JTQLQIEISA-N	285.210	2.643	50	1	CFGF	
COC[C@]1(CCl)c2c(F)cccc2C[C@@H]2CCCN21	963104484	UQZFWRQKSZMGFQ-SWLSCSKDSA-N	283.774	2.927	50	1	CFGF	
CCC1(CC)OO[C@]23CCCC[C@@H]2[C@@H](C)C(=O)O[C@@H]3O1	43328079	ZONKPUBDSUTYLC-NLRBGTRBSA-N	284.352	2.929	50	1	CFGF	
C=C(C=O)[C@@H]1Cc2cc([C@H](C)OC(=O)/C=C\C)ccc2O1	238782438	LKYWRBFGMWAOKS-YZSWMTNGSA-N	286.327	2.926	50	1	CFGF	
CC(C)[C@]1(OO)C[C@]2(C)[C@H](C)CCC(=O)[C@@H]2CC1=O	2356804120	AAZGBRYZIQGYTR-BAESOJJISA-N	268.353	2.855	50	1	CFGF	
C[C@@H]1C(C)(C)[C@@]23C[C@@]12C1(OCCO1)[C@@H]3Br	195507400	GAVFTOXAFOGPIF-OYBPUVFXSA-N	273.170	2.559	50	1	CFGF	
C#C[C@@]12C=C(C#N)C(=O)C=C1c1c(Cl)cccc1C2	473135281	GYUIEANXINMMDK-MRXNPFEDSA-N	265.699	2.932	50	1	CFGF	
CC(C)C[C@@H](C[S@](=O)CCl)NC(=O)OC(C)(C)C	28870485	DLIHOENXHKGGEG-XTZNXHDOSA-N	297.848	2.871	50	1	CFGF	
C=C(C)[C@@H](CC[C@@H](C)[C@]1(O)CCC(C)=CC1=O)OO	238757402	QFJXGEBNXZPLBW-UMVBOHGHSA-N	268.353	2.877	50	1	CFGF	
CNc1ncccc1C(=O)N/N=C/c1ccc(Cl)cc1	98083734	TZHWEZIHFNMOLC-GIJQJNRQSA-N	288.738	2.541	50	1	CFGF	
COC(=O)c1cccc2nc([C@@H](Cl)CCl)[nH]c12	587009258	YSXMOYPYTRDAMH-ZETCQYMHSA-N	273.119	2.868	50	1	CFGF	
c1ccc([C@]23OOCCCOO[C@@H]2[C@@H]2CC[C@@H]3C2)cc1	169367614	FGNUKCUKECFEBN-DTZQCDIJSA-N	276.332	2.981	50	1	CFGF	
c1ccc([C@]23OOCCCOO[C@@H]2[C@H]2CC[C@H]3C2)cc1	195302017	FGNUKCUKECFEBN-ARLBYUKCSA-N	276.332	2.981	50	1	CFGF	
CC1=CC[C@H]([C@@](C)(O)CC=CC(C)(C)OO)CC1=O	2356478358	BCEJGYIGBYZFKB-WFASDCNBSA-N	268.353	2.877	50	1	CFGF	
C=C1C[C@@](CBr)(c2ccc(F)cc2)OC1=O	1911577594	NFMNEASECHTBTP-GFCCVEGCSA-N	285.112	2.919	50	1	CFGF	
C[C@H](Cl)CC(=O)OC[C@@H]1CCCN2CCCC[C@@H]12	195501489	ROHPXULMYHXOLH-AVGNSLFASA-N	273.804	2.812	50	1	CFGF	
Cc1sc(C(=O)CCl)cc1C(=O)CCl	14945916	GJRQVIGIYKVADY-UHFFFAOYSA-N	251.134	2.900	50	1	CFGF	
Cc1c(CCl)[nH]c2ccc(S(C)(=O)=O)cc12	587649746	SRBOWPFIMDDKRI-UHFFFAOYSA-N	257.742	2.619	50	1	CFGF	
CN(C)c1ccc2nc(C=C(C#N)C#N)sc2c1	45348457	UQHXJXMMDYCCRY-UHFFFAOYSA-N	254.318	2.793	50	1	CFGF	
C[Si](O)(O)CCCCCCC(=O)Nc1ccccc1	1857650845	SYOJIQXYKCJISC-UHFFFAOYSA-N	281.428	2.632	50	1	CFGF	
C[C@@H]1CC[C@@H]2C3(CC3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	43278838	UTJQVEFLKLNCOH-OCBMSJAUSA-N	294.347	2.539	50	1	CFGF	
O=C1OC(=O)c2c1cc(Br)c1ccccc21	100044677	KBKJLFGQUOSXIO-UHFFFAOYSA-N	277.073	2.913	50	1	CFGF	
C[C@H]1[C@H](C)CC[C@H]2[C@@H](C)C(=O)O[C@@H]3OC(C)(C)OO[C@]312	43327995	FFRVSIQAOWTEAA-OVCRQHFTSA-N	284.352	2.641	50	1	CFGF	
CN(/N=C/c1cccs1)C(=O)c1ccc2c(c1)OCO2	45284415	KHKMSPFEDXGGFF-OVCLIPMQSA-N	288.328	2.583	50	1	CFGF	
CCCCCCC/C=N/NC(=O)CCCCC(=O)NO	95808545	FGLMZTJEPQRKRT-NTCAYCPXSA-N	285.388	2.515	50	1	CFGF	
BrC/C=C/c1nc2cc3cn[nH]c3cc2[nH]1	586974419	WLIPENGJWNQNSV-OWOJBTEDSA-N	277.125	2.847	50	1	CFGF	
CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC=C(C=O)CC2)O1	15161564	APVCGYYDRRKEGD-KCQAQPDRSA-N	252.354	2.620	50	1	CFGF	
C=C(C)[C@@H](O)CCC(=C)[C@@H]1COC2(CCCC2)OO1	43101085	BCHTVACSTFZHSD-KBPBESRZSA-N	268.353	2.877	50	1	CFGF	
C[C@H]1CCC[C@]2(C)C[C@@H]3OO[C@]12C=C3C(C)(C)O	238770702	MEARYUDHAHZZAZ-OBCWZRDOSA-N	252.354	2.983	50	1	CFGF	
CCOC(=O)Cc1ccc2nc(CBr)[nH]c2c1	586972074	FNUSDIARQHOFAZ-UHFFFAOYSA-N	297.152	2.563	50	1	CFGF	
c1ccc(C2(c3ccccc3)OOC[C@H]3O[C@H]32)cc1	38158612	FEDKFGDCANDMME-HUUCEWRRSA-N	254.285	2.659	50	1	CFGF	
COC(=O)CCCCCCC(=O)NN=C1CCCC1	95809335	FURWAUVGTNMZDK-UHFFFAOYSA-N	268.357	2.546	50	1	CFGF	
COc1cccc2cc3c(nc12)[C@](C)(CCl)NCC3	963045462	GAQQBOONAFGEKE-HNNXBMFYSA-N	276.767	2.843	50	1	CFGF	
O=[P@]1(Oc2ccccc2)NC[C@@H](Br)CO1	1559404	HLKXTLYXRRTOJR-ANRSDYALSA-N	292.069	2.557	50	1	CFGF	
C/C(=N\NC(=O)Nc1ccccc1)c1ccccn1	38807146	IZBUGIQWTMEWSL-GZTJUZNOSA-N	254.293	2.627	50	1	CFGF	
CC(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CCC(C=O)=C[C@H]2[C@H]1C2(C)C	2356428813	YMAUHVYKJCCITR-GHYKFQNRSA-N	292.375	2.657	50	1	CFGF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OO)C(C)=C3C[C@H]12	238750911	JROKUVIMDXDZSI-BPGGGUHBSA-N	264.321	2.853	50	1	CFGF	
Cc1cc2c(c(CO)c1CCCl)CC(C)(C)[C@@H]2O	13386296	PTBKVVLMZYDRHF-CQSZACIVSA-N	268.784	2.884	50	1	CFGF	
O=C(NNc1cccnc1)C12CC3CC(CC(C3)C1)C2	40424487	VHWUIFXTNWIXCL-UHFFFAOYSA-N	271.364	2.741	50	1	CFGF	
C[C@]12CCC[C@]3(C)C1=C(C(=O)OC2=O)c1ccccc13	2356472842	KOPIZOFWNKEYRO-IRXDYDNUSA-N	268.312	2.985	50	1	CFGF	
Cc1ccc([C@]23OO[C@@]4(C)O[C@](C)(CC[C@H]42)O3)cc1	95554946	OHVLDHYNHYODMR-BARDWOONSA-N	262.305	2.999	50	1	CFGF	
Cc1ccc(/C=C(/C#N)c2nc3ncc[nH]c-3n2)cc1	587187373	FPECQNJUBYOXRT-WQLSENKSSA-N	261.288	2.677	50	1	CFGF	
C/C=C1\C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]24OO3	169371131	MOBMDTYGUAJFKI-IPVXQIQRSA-N	294.347	2.705	50	1	CFGF	
N=c1oc2ccccc2cc1C(=O)N/N=C/c1ccccc1	5637249	OPHPDCSXLUQDSP-XJAGPNPVSA-N	291.310	2.676	50	3	CFGF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)CC=C[C@](C)(OO)[C@@H]21	2356566761	STPABWNXXWUEBW-ZVUGODGUSA-N	266.337	2.789	50	1	CFGF	
Cc1c(C(=O)N/N=C\c2ccco2)oc2cccc(O)c12	1911575894	NYVRZLGQCPDIAB-PXNMLYILSA-N	284.271	2.804	50	1	CFGF	
BrCc1nc2cc3c(cc2[nH]1)OCCCO3	586972617	XTPLCRHZFJNGBT-UHFFFAOYSA-N	283.125	2.619	50	1	CFGF	
c1ccc([C@@]23OOCCCOO[C@@H]2[C@H]2CC[C@H]3C2)cc1	299808978	FGNUKCUKECFEBN-HNKHHVNMSA-N	276.332	2.981	50	1	CFGF	
CCCCCCSC[C@H](NC(C)=O)C(=O)CCl	27632842	WVRNWZMBWQHTIL-NSHDSACASA-N	279.833	2.613	50	1	CFGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCCl)O2	587374643	ZCLZNTUARQLEAW-ZDUSSCGKSA-N	253.729	2.930	50	1	CFGF	
CC(C)c1n[nH]c2c1[C@@H](Cc1ccccc1)C(C#N)=C(N)O2	6529618	ZGHROGUHGFCADE-LBPRGKRZSA-N	294.358	2.946	50	3	CFGF	
CC(=O)OC[C@]12CC[C@@H]3[C@H](C=C(C=O)CC[C@@H]1O2)C3(C)C	2356525030	UFFUHXLOFAGFNB-WBTNSWJXSA-N	292.375	2.659	50	1	CFGF	
CC=C(c1ccccc1)N(CCOC)C(=O)CCl	1857742495	JQFZURVFCZEMNY-UHFFFAOYSA-N	267.756	2.761	50	1	CFGF	
O=C(N/N=C/c1ccncc1)C1[C@H]2CCCCCC[C@H]12	6999091	RWKHLDAEDJJTDQ-UQVNSJMISA-N	271.364	2.748	50	3	CFGF	
Cc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)ccc1O	64538982	YSIABTTXSZULOR-NTUHNPAUSA-N	295.294	2.902	50	1	CFGF	
N#C/C=C\[C@@H]1CC[C@@H](CC(=O)OCc2ccccc2)OO1	73368785	QXRDNSZDBCLCPE-JBLNNTITSA-N	287.315	2.679	50	1	CFGF	
C=C[C@@]1(C)CC[C@@H]([C@@]2(C)CC[C@H](C(C)(C)O)OO2)O1	238770627	LCMHLSWJALKJHQ-PAPYEOQZSA-N	270.369	2.750	50	1	CFGF	
C[C@H](Br)c1nc2cc(F)cc(C(=O)O)c2[nH]1	587009210	XKWXLGGOVKEQDQ-BYPYZUCNSA-N	287.088	2.856	50	1	CFGF	
CC(C)c1ccccc1NCC(=O)N/N=C/c1ccncc1	201286725	ZIEPJWSRMJKZII-RGVLZGJSSA-N	296.374	2.767	50	1	CFGF	
CCOC(=O)Cc1c(CCl)[nH]c2c(C(=O)O)cccc12	587637881	GHJQMIMEVQNFNN-UHFFFAOYSA-N	295.722	2.711	50	1	CFGF	
COC(=O)c1ccc2nc(/C=C/CBr)[nH]c2c1	586972788	BMFXLOFIDJTKDD-NSCUHMNNSA-N	295.136	2.758	50	1	CFGF	
C/C=C1\CN2CC[C@]34C[C@H]2[C@@H]1C(C=O)=C3Nc1ccccc14	238780361	WKACQPMBGWZDMR-WXZBNKMQSA-N	292.382	2.857	50	1	CFGF	
Cc1[nH]cnc1C(=O)N/N=C\c1c(Cl)cccc1Cl	15924137	WMSBFZWESKPGGO-ZWSORDCHSA-N	297.145	2.789	50	1	CFGF	
C[C@H](NC(C)(C)C)[C@H](O)COc1ccccc1/C=C/C#N	40645948	AWPQYHFNFGRXHT-LRGSNQRWSA-N	288.391	2.740	50	1	CFGF	
COc1ccc(-c2cc(/C(C#N)=C/N(C)C)n[nH]2)cc1	96934915	NKPNESPVSMHQPA-ZRDIBKRKSA-N	268.320	2.511	50	1	CFGF	
N[C@H](CCl)c1nc2cc3nc4ccccc4nc3cc2[nH]1	587010687	NFAVERZCCOYDKC-MRVPVSSYSA-N	297.749	2.898	50	1	CFGF	
Oc1ccc2c(c1)[C@@](CCl)(CCCCl)NCC2	963339929	CSYLTDXVCKMUOY-ZDUSSCGKSA-N	274.191	2.991	50	1	CFGF	
O=C(N/N=C/c1cc(Br)cs1)c1ccco1	20933289	HVSRLZFHOXDHGM-LFYBBSHMSA-N	299.149	2.868	50	1	CFGF	
C=C1C[C@@](CBr)(c2ccc(OC)cc2)OC1=O	1911574377	RQKYQCPUSOKGEO-CYBMUJFWSA-N	297.148	2.789	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@]2(C)O[C@@H]2CCC(C=O)=C[C@H]2C[C@]21C	2356340510	QUVFNMMNIZJDRT-UTSKFRMZSA-N	292.375	2.801	50	1	CFGF	
O=C1c2cc3c(cc2C[C@H]1Br)CCC3	6003279	VWGJPHHXTSTPJQ-LLVKDONJSA-N	251.123	2.678	50	1	CFGF	
COc1cc2c3c(c1)O[C@@]1(CCC[C@@H]1Cl)[C@@H](C2)C3=O	587422876	VPHSXYUBAJXBNN-WBIUFABUSA-N	278.735	2.973	50	1	CFGF	
O=C(N/N=C/C=C(\O)c1ccccc1)c1ccccc1O	102706039	ZGHKHMLXZJUDPF-AIXGLBGOSA-N	282.299	2.707	50	1	CFGF	
O=[N+]([O-])c1cc2nc(CBr)[nH]c2cc1F	586971988	BOSJTYBOPAWEEI-UHFFFAOYSA-N	274.049	2.505	50	1	CFGF	
C[C@H](Br)c1nc2cc(C#N)c(C#N)cc2[nH]1	587008077	GYKJCRRJAHLVDN-LURJTMIESA-N	275.109	2.762	50	1	CFGF	
O=C(O)c1cccc2nc(/C=C\CBr)[nH]c12	586973451	KCYCXOIEDZNSQN-DJWKRKHSSA-N	281.109	2.669	50	1	CFGF	
N#CC(=C\c1ccc(F)cc1)/C=C1\SC(=S)NC1=O	103229599	UOAVAOWTBNMFHR-WFMPKDELSA-N	290.344	2.764	50	1	CFGF	
O=C(N/N=C/c1ccccn1)c1ccc(C(F)(F)F)cc1	28964362	TUUFBDBCCVXYDE-DJKKODMXSA-N	293.248	2.864	50	1	CFGF	
CCCCCCSC(=S)NNC(=O)c1cccnc1	169336942	XLOLKKPCVWFEHT-UHFFFAOYSA-N	297.449	2.914	50	1	CFGF	
CC(=O)OC[C@]1(C)[C@@H]2C=C(C=O)CC[C@@H]3O[C@@]3(C)CC[C@H]21	2356711927	GMAFZHLNPGHRGX-NRKLIOEPSA-N	292.375	2.659	50	1	CFGF	
O=C(O)c1cccc2nc([C@H](Cl)CCl)[nH]c12	587008412	OPHUFKMYDQBBKS-ZCFIWIBFSA-N	259.092	2.780	50	1	CFGF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OO)C(=C)[C@@H]3C[C@H]12	238744041	IYZRTQHPKCLXLW-WPLOAARJSA-N	264.321	2.709	50	1	CFGF	
Cc1ccc(/C=C(\C#N)c2nc3c(N)ccnc3[nH]2)cc1	587188724	VZMPOWHFSNINTQ-XYOKQWHBSA-N	275.315	2.913	50	1	CFGF	
O=C(OCC1=CC=C(CO)SS1)C1CCCC1	5840029	LXFIHIBDZOLIKD-UHFFFAOYSA-N	272.391	2.875	50	1	CFGF	
CC(C)[C@@]12C=C3[C@@](CC[C@@]3(C)O)(OO1)[C@H](C)CC2	85666084	SKFOIZZOJVDBEP-NGFQHRJXSA-N	252.354	2.983	50	1	CFGF	
O=C1OC(=O)c2cc(-c3nc4cc(Cl)cnc4[nH]3)ccc21	586908732	UMMAMNDUCFDRRQ-UHFFFAOYSA-N	299.673	2.589	50	1	CFGF	
C[N@@+]1(Cc2ccccc2)CCC[C@H](OCCCl)OC1	2356426374	WEMQTNVJOVEEBC-WBVHZDCISA-N	284.807	2.983	50	1	CFGF	
CC(C)C[C@H]1C(O)=C(C#N)C(=O)N1Cc1ccc(F)cc1	102241692	DOWBFMVVVARINN-AWEZNQCLSA-N	288.322	2.918	50	1	CFGF	
CO[C@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	38141493	SXYIRMFQILZOAM-QMCPMGKZSA-N	298.379	2.841	50	1	CFGF	
Cc1ccc(-c2cc(/C(C#N)=C/N(C)C)n[nH]2)cc1	96934914	QXQPWPCSFNZDEU-JLHYYAGUSA-N	252.321	2.811	50	1	CFGF	
Cc1ccc(/C=C(\C#N)c2nc3cc[nH]c(=N)c3[nH]2)cc1	587189097	ZSNWWUQADQVNFK-XYOKQWHBSA-N	275.315	2.743	50	1	CFGF	
C/C=C/C#CC#Cc1ccc([C@H](O)CCl)s1	13486467	MMMJOLFAYHLDBI-QAVQXKDTSA-N	250.750	2.951	50	1	CFGF	
CCCCC[C@@]1(OC)CC[C@H](CC(=O)OC)OO1	14141049	JKKOPOHLRXSFFB-YPMHNXCESA-N	260.330	2.583	50	1	CFGF	
C=C(C)[C@H](CC[C@](C)(O)[C@@H]1CCC(C)=CC1=O)OO	59997752	ZWBQQMVUSLJQFA-SNPRPXQTSA-N	268.353	2.877	50	1	CFGF	
CCOC[C@@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587372985	ORDUGWAWMBCQLI-AWEZNQCLSA-N	283.755	2.557	50	1	CFGF	
Cc1c(O)ccc2c1[C@](C)(CCCCl)N[C@H](C(=O)O)C2	963493807	XFGRJAHHRIOQST-NHYWBVRUSA-N	297.782	2.534	50	1	CFGF	
C[C@H](Cl)CC(=O)OC[C@@H]1CCCN2CCCC[C@H]12	5833010	ROHPXULMYHXOLH-RWMBFGLXSA-N	273.804	2.812	50	1	CFGF	
Oc1ccc2nc(/C=C\CBr)[nH]c2c1	586973420	JXEGPEJVODPQAB-UPHRSURJSA-N	253.099	2.677	50	1	CFGF	
CC1=C(C=O)C(C)=[N+]2C1=Cc1c(C)cc(C)n1[B-]2(F)F	195409434	PKEIEWOOZKOHHQ-UHFFFAOYSA-N	276.095	2.685	50	1	CFGF	
C=C[C@@]1(C)CC[C@@H]([C@H](C)[C@]2(O)C[C@H](C(=C)C)OO2)O1	238762782	WUGHBEWHQCBIIZ-RMEBNNNOSA-N	268.353	2.731	50	1	CFGF	
CC(C)(F)[C@H](Br)c1nc2cc[nH]c(=N)c2[nH]1	587086491	AVVIKDJUHJQCNQ-SSDOTTSWSA-N	287.136	2.555	50	1	CFGF	
O=C(O)c1ccc2nc(/C=C/CBr)[nH]c2c1	586973677	MSHFEFSBEABZRM-OWOJBTEDSA-N	281.109	2.669	50	1	CFGF	
O=C(NCCCCN=C=S)OCc1ccccc1	1857562224	UQMMPKYQFMCWKW-UHFFFAOYSA-N	264.350	2.796	50	1	CFGF	
O=C(N/N=C/c1ccco1)c1cc(Cl)c(Cl)[nH]1	64539530	MRIGXKGCCZYXAX-WLRTZDKTSA-N	272.091	2.678	50	1	CFGF	
CCO/C=C(\C#N)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587387510	SWQWHSXEQXYKID-SOGBHIHOSA-N	286.331	2.745	50	1	CFGF	
CC(C)(C)NC(=O)N/N=C/c1ccc(Br)cc1	149717222	RPGRENHELZLFJL-RIYZIHGNSA-N	298.184	2.881	50	1	CFGF	
Cc1nc(Cl)c(NC(=O)C(Cl)Cl)c(Cl)n1	653869295	ZKSUZGGRZFYIPJ-UHFFFAOYSA-N	288.949	2.834	50	1	CFGF	
C=C1[C@H](C)C[C@H](OC)[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@H]12	2356511120	YXWNFPZXEUKCBB-DMHMKPBJSA-N	262.349	2.564	50	1	CFGF	
CC/C(C)=N/O[P@](N)(=O)NCCC(Cl)Cl	100801028	RPXTWBIITKZOMI-MFMIUCCHSA-N	276.104	2.639	50	1	CFGF	
O=c1[nH]c2ccccc2nc1N/N=C1\CCCC[C@@H]1Cl	45373966	XAQYDJIPIYOSPQ-QDUVGAFFSA-N	290.754	2.872	50	1	CFGF	
CC(C)[C@@H]1[C@H]2OO[C@H]1[C@@H]1CC=C(CO)[C@]1(C)[C@@H]2C	2356463482	AWPXUZMSXIWNBY-MXRZOMGYSA-N	252.354	2.552	50	1	CFGF	
COC(=O)C1=CC[C@@H]([C@@](C)(O)C/C=C/C(C)(C)OO)CC1	85873297	KKEVDHIOMCLDPJ-QUVFJLLKSA-N	298.379	2.851	50	1	CFGF	
N[C@H](N=O)c1ccc2nc(/C=C\CBr)[nH]c2c1	586973754	NXWBETKVYCWPKT-RFMOXSJOSA-N	295.140	2.695	50	1	CFGF	
Cc1ccc(Oc2ccc(/C=N/NC(N)=O)cc2)cc1	27315384	VDHCSMJYKGODGI-LICLKQGHSA-N	269.304	2.790	50	1	CFGF	
C[C@H]1CO[C@@H]2O[C@@]3(C)CC[C@H]4CCC[C@@H]1[C@]42OO3	43379788	CRMRGQJSSJPONH-XADZXUCXSA-N	254.326	2.622	50	1	CFGF	
C1C2CC3CC1CC(C[C@H]1OOC[C@H]4O[C@@H]14)(C2)C3	43552999	TUXGDAXZJJVAKA-UWIVAKSDSA-N	250.338	2.691	50	1	CFGF	
N#C/C(=C\c1ccccc1)c1nc2ccnc(O)c2[nH]1	587188575	TYSBGPIDIDZGNV-DHZHZOJOSA-N	262.272	2.728	50	1	CFGF	
CC(=C(C#N)C(N)=O)c1ccc(Cl)cc1Cl	1857586035	MJNZHUHCIXDTLG-UHFFFAOYSA-N	255.104	2.776	50	1	CFGF	
COc1nccc2nc(CCCCBr)[nH]c12	586971891	AHKMUAIYZINIDY-UHFFFAOYSA-N	284.157	2.684	50	1	CFGF	
O=C(N/N=C\c1ccc(O)cc1)c1ccc2ncccc2c1	1857559855	BGVQKXQPXQDYTE-ODLFYWEKSA-N	291.310	2.704	50	1	CFGF	
Cc1nccc2[nH]c(/C=C\CBr)nc12	586972909	CPQTUVLLZCOLSY-IHWYPQMZSA-N	252.115	2.674	50	1	CFGF	
CCCCC[C@]1(OC)CC[C@H](CC(=O)NCC)OO1	14165880	NHXNFIDLRSGCSD-TZMCWYRMSA-N	273.373	2.546	50	1	CFGF	
ICC[n+]1csc2ccccc21	36381179	LAIMSBBWHSWDJO-UHFFFAOYSA-N	290.149	2.624	50	1	CFGF	
Clc1ncnc2[nH]c(CCCCBr)nc12	586972151	IPJVKVZGHKCATR-UHFFFAOYSA-N	289.564	2.724	50	1	CFGF	
CCCCCCCOC(=O)CC(=O)CBr	36079959	ABKZNGMXXPZCAS-UHFFFAOYSA-N	279.174	2.854	50	1	CFGF	
C=C1CC[C@@H](C(C)C)/C=C/[C@@](C)(O)[C@@H](O)C[C@@H]1OO	238733597	DWYGOBYINKRDAC-SAFFCHGCSA-N	270.369	2.525	50	1	CFGF	
COc1cc2c3c(c1)O[C@](C)([C@@H](C)Cl)[C@@H](C2)C3=O	587417372	LZSGFYLIWKZNBC-LJXOEOAUSA-N	266.724	2.829	50	1	CFGF	
NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	36126801	WAFZISBSKUIZLT-UHFFFAOYSA-N	293.407	2.962	50	1	CFGF	
CC[C@H](Br)[C@@H]1CC=CC[C@@H]2OC(=O)C[C@@H]2O1	2356793171	KGUANHHAZLJRKF-NAKRPEOUSA-N	289.169	2.579	50	1	CFGF	
CC[C@@]12CC[C@H]3[C@H](C)CC[C@H]4CC(=O)O[C@H](O1)[C@]43OO2	43381903	LDXAVMGJIWCBCZ-BIDNSIISSA-N	282.336	2.539	50	1	CFGF	
CC(C)[C@]12C=C[C@](C)(OO1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2O	238758017	MDTLALTXBBVCEI-JNWWKETESA-N	252.354	2.695	50	1	CFGF	
Cc1ccsc1C(=O)N/N=C\c1ccc2c(c1)OCO2	33307763	UPAXMDOPLJIKTL-CHHVJCJISA-N	288.328	2.549	50	1	CFGF	
C[C@@H]1C(=O)O[C@H]2C[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3	2356333413	RDMVKERHJKIKLQ-NGLTUSCBSA-N	280.364	2.853	50	1	CFGF	
CCC(=O)N/N=C(\C)CC(=O)Nc1cc(Cl)ccc1C	6998803	KDNBJVOJXGIIQD-LICLKQGHSA-N	295.770	2.879	50	3	CFGF	
COC(=O)CCCCCCC(=O)N/N=C/c1ccc(C)o1	95809806	GSBVDLJCJQLOPK-LFIBNONCSA-N	294.351	2.552	50	1	CFGF	
O=C(O)c1cc2nc(/C=C\CBr)[nH]c2cc1F	586973321	HNMRHLUSPUDTPX-UPHRSURJSA-N	299.099	2.808	50	1	CFGF	
CC#CC#Cc1ccc(C#C[C@H](CCl)OC(C)=O)s1	13386442	OZKKMOZMJCLWDB-CYBMUJFWSA-N	290.771	2.645	50	1	CFGF	
CC(C)[C@@]1(O)C=C[C@@]2(C)OO[C@@H]1[C@H]1[C@@H]2CC[C@H]1C	169647774	HHWNESAOABRULF-FVUFVHQMSA-N	252.354	2.695	50	1	CFGF	
Cc1ccc(/C=C(\C#N)n2nnc3ccncc32)cc1	1857630826	GEAKFMNOVXPFFO-MDWZMJQESA-N	261.288	2.656	50	1	CFGF	
O=C(N/N=C/c1ccc[nH]1)c1cc2ccccc2o1	84742640	NWVKPZXJJWXGCJ-CXUHLZMHSA-N	253.261	2.525	50	1	CFGF	
Cc1nc2ccccc2n1Cc1nnc(CCCl)o1	45286947	TTYFXXCWYLLMMX-UHFFFAOYSA-N	276.727	2.557	50	1	CFGF	
C[C@@H](/C=N\NC(=O)c1cccnc1)c1ccccc1	13154981	KUOPGUYWAUMCRG-NJPLLEPOSA-N	253.305	2.601	50	3	CFGF	
O=C(N/N=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1	1911575719	IPYFJECFWZHYRN-RQZCQDPDSA-N	298.733	2.980	50	1	CFGF	
S=C=NCCCCSc1nnnn1-c1ccccc1	1857760843	CNZOULAXJLFIAT-UHFFFAOYSA-N	291.405	2.637	50	1	CFGF	
CC[C@@H]1[C@@H]2CCN3CC[C@@]4(C(=C2C=O)Nc2ccccc24)[C@@H]13	143470284	INKPAEGOSSBNPB-JSVGYJQLSA-N	294.398	2.937	50	1	CFGF	
FC1(F)Oc2cc3nc(CBr)[nH]c3cc2O1	586972697	ZMNOZCJIXGZHLD-UHFFFAOYSA-N	291.051	2.779	50	1	CFGF	
CC1=CC(=O)C[C@]2(C)CC[C@H](C(C)(C)O)C[C@]12OO	2356407416	XPVKEIHKYHPNSX-CQDKDKBSSA-N	268.353	2.711	50	1	CFGF	
O=C(Cl)C1=Cc2cc(Br)ccc2CC1=O	27207490	GFRBRHTXWGBENE-UHFFFAOYSA-N	285.524	2.723	50	1	CFGF	
C[N@+]1(Cc2ccccc2)CCC[C@H](OCCCl)OC1	2356426372	WEMQTNVJOVEEBC-NVXWUHKLSA-N	284.807	2.983	50	1	CFGF	
C/C(C=O)=C\CC[C@@](C)(O)/C=C\c1cc(O)ccc1O	29042014	OWESAJYPRMLEGK-XMZGCPCCSA-N	276.332	2.787	50	1	CFGF	
O=C(O)c1cc2nc(/C=C/CBr)[nH]c2cc1F	586973320	HNMRHLUSPUDTPX-OWOJBTEDSA-N	299.099	2.808	50	1	CFGF	
C/C=C1\C(=O)O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3	195288462	MOBMDTYGUAJFKI-KPGKXXHHSA-N	294.347	2.705	50	1	CFGF	
COc1ccc2c(c1)CCC1=C/C(=N\NC(N)=O)CC[C@@]12C	5824287	ZAONFEXQEUMPKU-NFBGKYEXSA-N	299.374	2.644	50	1	CFGF	
C=CCSS/C=C\CS(=O)(=O)CC=C	13309461	OBJCYMGLWKMJIK-ALCCZGGFSA-N	250.410	2.668	50	1	CFGF	endogenous,in-man
C=CCN(CC=C)c1ccc(/C=C(\C#N)C(=O)O)c(OC)c1	205339192	YBZMATKXBMEIAT-GXDHUFHOSA-N	298.342	2.865	50	1	CFGF	
CC1(C)CC(=O)C2=C(C1)O[C@@H](c1cccnc1)C(C#N)=C2N	4094879	GXMSMKYPXAUVGQ-INIZCTEOSA-N	295.342	2.532	50	1	CFGF	
COc1ccc2ccc(=O)oc2c1/C(C)=C(\C)C=O	111960258	JSPFGMUFGCFXKI-MDZDMXLPSA-N	258.273	2.794	50	1	CFGF	
CCC(CC)C[C@@]1(C)C[C@@H](CC)[C@@H]([C@H](O)CO)OO1	72112333	CZTQTWXYAHGGMN-KBXIAJHMSA-N	274.401	2.671	50	1	CFGF	
N#C/C(=C/c1ccccc1)c1nc2cncc([N+](=O)[O-])c2[nH]1	587187250	FFTNPDCHSKZBFE-WDZFZDKYSA-N	291.270	2.930	50	1	CFGF	
Cc1ccnc2[nH]c(/C=C/CBr)nc12	586974235	SYUKXQBFNBEUIG-NSCUHMNNSA-N	252.115	2.674	50	1	CFGF	
N#C/C(=C/c1ccccc1)c1nc2cccc(C(N)=O)c2[nH]1	587188330	PTMFXDHZDAVNJJ-XFXZXTDPSA-N	288.310	2.726	50	1	CFGF	
C[C@H](Br)c1nc2ccc(C(=O)O)cc2[nH]1	587009221	XTTKTIQVLOQULM-YFKPBYRVSA-N	269.098	2.717	50	1	CFGF	
O=c1[nH]c2ccccc2nc1N/N=C1\CCCC[C@H]1Cl	45373970	XAQYDJIPIYOSPQ-MPFKWURBSA-N	290.754	2.872	50	1	CFGF	
CC[C@H]1CC[C@H](NC(=O)N(CCCl)N=O)CC1	299856981	LQLUPFNKVIUCFJ-MGCOHNPYSA-N	261.753	2.887	50	1	CFGF	
CC(C)(O)CCC[C@@]1(C)OOc2cc(C(=O)O)ccc21	2356387494	VPUMRTLIHAHBNQ-OAHLLOKOSA-N	280.320	2.865	50	1	CFGF	
NC(=O)N/N=C/c1ccc(Sc2ccc(F)cc2)cc1	27316446	JOMLNPAVOCOQIE-RQZCQDPDSA-N	289.335	2.979	50	1	CFGF	
C=C1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@@]23[C@H](O[C@@H]1OO)O4	43833472	ZIXBIPFUJKVHBO-JALVAONISA-N	298.335	2.604	50	1	CFGF	
CCCC[C@](OOC(C)(C)C)(C(C)=O)C(=O)OCC	95556315	CKQYFWSHSWUPAD-AWEZNQCLSA-N	274.357	2.814	50	1	CFGF	
Cc1cccc(NC(=O)CCSSCCN(C)C)n1	618007781	PZTUWISLGIZEAL-UHFFFAOYSA-N	299.465	2.662	50	1	CFGF	
C#C[C@]12C=C(C#N)C(=O)C=C1c1c(C)cccc1CC2	473136691	UFZWJKDCQPJLEW-SFHVURJKSA-N	259.308	2.977	50	1	CFGF	
Cc1cc(F)c2[nH]c(C(C)(C)NC(=O)CCl)nc2c1	587009976	YGHCALKZGDYJIG-UHFFFAOYSA-N	283.734	2.601	50	1	CFGF	
O=C1CCCC=C1[C@H](O)CCCCBr	3965610	NZUNAWUADGYXNW-LLVKDONJSA-N	261.159	2.592	50	1	CFGF	
COc1ccc2ccc(=O)oc2c1/C(C)=C(/C)C=O	33832890	JSPFGMUFGCFXKI-KTKRTIGZSA-N	258.273	2.794	50	1	CFGF	biogenic,in-vitro
CO/N=C\C(C#N)=C\c1cc(C(=O)c2ccccc2)cn1C	15953327	UMUORWOQIYVWGI-QSZFXNMASA-N	293.326	2.795	50	1	CFGF	
CC1=CCCC(C)(C)[C@H]1/C=C/c1cc(C(=O)NN)no1	95574367	BDAJRWOIHJCSCW-SYTKJHMZSA-N	275.352	2.674	50	1	CFGF	
C[C@H](C(=O)NN)c1cccc(Oc2ccccc2)c1	84615475	NRKHVMBYYLLBJD-NSHDSACASA-N	256.305	2.572	50	1	CFGF	
C[C@H](Br)c1nc2cc(Cl)nc(C#N)c2[nH]1	587007711	DENBMBZGQCQATR-BYPYZUCNSA-N	285.532	2.939	50	1	CFGF	
CCCCCCC1=C(Br)C(=O)OC1=O	64574021	KUKZUPGSOPDBEA-UHFFFAOYSA-N	261.115	2.689	50	1	CFGF	
Cc1c(CC(=O)Cl)csc1C(=O)CCl	45394382	SYRREYKRLNGJKH-UHFFFAOYSA-N	251.134	2.786	50	1	CFGF	
N#C/C(=C\c1ccccc1)c1nc2c(N)ccnc2[nH]1	587187419	GHKFCEYUIDFMJL-DHZHZOJOSA-N	261.288	2.604	50	1	CFGF	
CC(C)(C)Oc1ccc(O)n1-c1ccnc(CCl)n1	587939745	IVQDMBOCSCADIP-UHFFFAOYSA-N	281.743	2.889	50	1	CFGF	
CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@@H](C)CC[C@H]([C@H]1C)[C@]24OO3	100042050	SXYIRMFQILZOAM-GCGZZSRJSA-N	298.379	2.841	50	1	CFGF	
CC(C)CNC(=O)/C=C/C=C/CC/C=C/C=C/C=O	14619255	LOKIZXMMTFRUNU-HCNIIHBUSA-N	261.365	2.963	50	1	CFGF	
C[C@H]1C(C)(C)[C@]23C[C@@]12C1(OCCO1)[C@@H]3Br	17249725	GAVFTOXAFOGPIF-SCVMZPAESA-N	273.170	2.559	50	1	CFGF	
O=C(CBr)c1coc2cc([N+](=O)[O-])ccc12	587280028	YQPRWYOCRICEAT-UHFFFAOYSA-N	284.065	2.919	50	1	CFGF	
N#C/C=C/c1ccccc1Nc1ccc(S(N)(=O)=O)cc1	64622507	GESMYMURWHCPQS-HWKANZROSA-N	299.355	2.614	50	1	CFGF	
CCCCC[C@]1(OC)CC[C@@H](CC(=O)NCCC)OO1	1553579	UZMCOFIWJBDFCB-DZGCQCFKSA-N	287.400	2.936	50	1	CFGF	
CCC[C@@H](c1nc2ccc(C(=O)NN)cc2[nH]1)C(C)C	587955614	REXCDJNPHHNGHP-LLVKDONJSA-N	274.368	2.706	50	1	CFGF	
CCO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@H]3CC[C@]4(C)OO[C@]23[C@H](O1)O4	169339731	ZYEYXOUQBORZJP-RZUNORGTSA-N	298.379	2.985	50	1	CFGF	
CCCCCSC(=S)NNC(=O)c1ccccn1	169335731	NRKKKWHNHGGYAB-UHFFFAOYSA-N	283.422	2.524	50	1	CFGF	
Cc1cc2c(c(C)c1CCCl)C(=O)[C@H](C)[C@H]2O	14682834	QKHXGZXWZRQICQ-NOZJJQNGSA-N	252.741	2.951	50	1	CFGF	endogenous,in-man
Cc1ccc(C(=O)N/N=C/c2ccccc2F)c(O)c1	54885259	XXGJGYFUDIXEPW-RQZCQDPDSA-N	272.279	2.604	50	1	CFGF	
C[C@H]1[C@H](C)CC[C@@H]2[C@@H](C)C(=O)O[C@H]3OC(C)(C)OO[C@@]132	43328112	FFRVSIQAOWTEAA-FPZSMTPMSA-N	284.352	2.641	50	1	CFGF	
COC(C)(C)[C@H](Br)c1nc2cnccc2[nH]1	586970740	FPASPWLKYNKXBH-SECBINFHSA-N	284.157	2.819	50	1	CFGF	
CC(C)C(=O)CC[C@]1(C)CC=C(C=O)CCC1=O	15121825	QIEVEAOIHTYATD-HNNXBMFYSA-N	250.338	2.876	50	1	CFGF	
Cc1c(Br)ccc2nc([C@H](N)CCl)[nH]c12	587009354	BIPBSMGCOAZVKG-SSDOTTSWSA-N	288.576	2.872	50	1	CFGF	
COc1ccc(C(=O)NN/C=C2\C=Nc3ccccc32)cc1	13125320	IOBDJQHRDFSQFE-ACCUITESSA-N	293.326	2.687	50	3	CFGF	
C[C@@H]1CC[C@H]2C3(CC3)C(=O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]23OO4	169371281	UTJQVEFLKLNCOH-SLWKNIPDSA-N	294.347	2.539	50	1	CFGF	
O=C(CNc1cccc(Cl)c1)N/N=C/c1ccsc1	201289425	UGNQAGPYMDIZPH-FRKPEAEDSA-N	293.779	2.964	50	1	CFGF	
CCCCNP(=O)([N@@]1CC1(C)C)[N@@]1CC1(C)C	1857536033	TZISQWAHBJXTHW-GJZGRUSLSA-N	259.334	2.673	50	1	CFGF	
O=[N+]([O-])c1cncc2nc(CCCCBr)[nH]c12	586972455	RRNWHVSFQFMTTO-UHFFFAOYSA-N	299.128	2.584	50	1	CFGF	
C/C(=N\O)[C@H]1C[C@@H]2C=C(C#N)[C@H]1N(Cc1ccccc1)C2	73280126	WFMNNEXNOLXAEP-QGPOSTQJSA-N	281.359	2.807	50	1	CFGF	
C/C=C/C#CC#Cc1ccc([C@@H](O)CCl)s1	13486468	MMMJOLFAYHLDBI-JDGPPOGSSA-N	250.750	2.951	50	1	CFGF	
COc1ccc2nc(/C=C/CBr)[nH]c2c1	586974789	ZVYPNJYANYJAHB-NSCUHMNNSA-N	267.126	2.980	50	1	CFGF	
CO[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	195252061	SXYIRMFQILZOAM-AELAOQJQSA-N	298.379	2.841	50	1	CFGF	
CO/C(N)=C(C#N)/N=C/c1ccc2ccccc2c1	6378993	JYYWFKHHKHRYDY-AWJFGPGASA-N	251.289	2.556	50	1	CFGF	
Cc1cc2c(c(C)c1CCCl)C(=O)[C@@](C)(CO)C2	14682840	PIZARWYEACWLJN-OAHLLOKOSA-N	266.768	2.822	50	1	CFGF	endogenous,in-man
CC(=O)O[C@H]1CC[C@]2(C)C[C@@H]3CC[C@@]2(OO3)C1(C)C	169306190	GNQFBOZHHSYHCB-DDHJSBNISA-N	268.353	2.998	50	1	CFGF	
C[C@@]12CCC[C@@]3(C)C(=O)OC(=O)[C@H](c4ccccc41)[C@@H]23	2356696603	HPJFNUUFNUSVSA-DLTLXFJOSA-N	270.328	2.931	50	1	CFGF	
N#C/C=C1\NN(Cc2ccc(F)cc2)C(=O)c2ccccc21	957654779	SITZHRVSDRZLCJ-SXGWCWSVSA-N	293.301	2.851	50	1	CFGF	
Cc1cnc2[nH]c(/C=C\CBr)nc2c1	586974721	YRFFURGWAXRZJC-IHWYPQMZSA-N	252.115	2.674	50	1	CFGF	
COc1ccc(C(=O)N(C)/N=C/c2ccccc2)cc1	45290450	LZHYZAHSFAGMET-SFQUDFHCSA-N	268.316	2.801	50	1	CFGF	
CCc1[nH]c2ccc(S(C)(=O)=O)cc2c1CCCl	587650144	YLVKKHADSBHVFM-UHFFFAOYSA-N	285.796	2.915	50	1	CFGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1nccs1	1857586574	SZQBYTXWOZKRHD-FPYGCLRLSA-N	289.272	2.527	50	1	CFGF	
Cc1cc(C(=O)NN/C=C2\C=Nc3ccccc32)c(C)o1	13118967	KKAIMIHUYONIEG-FMIVXFBMSA-N	281.315	2.888	50	3	CFGF	
C[C@]1(CCO)C[C@@](C)(CCc2ccccc2)OO1	95784974	IJXMWEJKYZOKEG-CABCVRRESA-N	250.338	2.871	50	1	CFGF	
N[C@H](CCl)c1nc2cc(F)cc(Br)c2[nH]1	587012216	WPXUUGCOYDCUJK-ZCFIWIBFSA-N	292.539	2.703	50	1	CFGF	
ClC[C@@H](Cl)c1nc2cc3c(cc2[nH]1)OCO3	587007280	BRLNLYCOPKPULF-RXMQYKEDSA-N	259.092	2.810	50	1	CFGF	
Cc1cncc2nc(/C=C\CBr)[nH]c12	586974767	ZJEJSWUYNHNFOR-IHWYPQMZSA-N	252.115	2.674	50	1	CFGF	
CC(=O)Oc1ccccc1[C@@H]1CC(C)=NN1C(=O)CCl	653735422	BBFPBRMSPJFOCR-LBPRGKRZSA-N	294.738	2.500	50	1	CFGF	
COCC[C@@H]1CCC[C@@H]2CC[C@]3(C)OO[C@]12[C@@H](OC)O3	43834450	BMJPZIGQZGHCGT-QTVXIADOSA-N	286.368	2.639	50	1	CFGF	
CN(C)C[C@H](c1ccccc1)[Si]1(O)CCCCC1	196158365	DRDKHTNVEHREHS-OAHLLOKOSA-N	263.457	2.993	50	1	CFGF	
BrC[C@@H]1CN/C(=N/Cc2ccccc2)S1	653708690	RORPSPZINRHVQE-SNVBAGLBSA-N	285.210	2.643	50	1	CFGF	
N#Cc1nc(Cl)cc2nc(/C=C/CBr)[nH]c12	586974021	PNDNQBWKMRQPLF-OWOJBTEDSA-N	297.543	2.891	50	1	CFGF	
CC[C@@H](C)[C@@]1(CCl)N[C@H](C(=O)O)Cc2cc(F)ccc21	962926548	XBTUXSLQMLEDKI-ZDBHGNHJSA-N	299.773	2.905	50	1	CFGF	
O=[N+]([O-])c1ccc(OCC2=CC=C(CO)SS2)nc1	5933596	SSXMUMZCUUXBCL-UHFFFAOYSA-N	298.345	2.524	50	1	CFGF	
CC[C@H]1C(=O)O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	169339653	BUAVRCQVNCULDL-OKOBYDEASA-N	296.363	2.785	50	1	CFGF	
NC(=O)N/N=C\c1ccc(Oc2cccc(F)c2)cc1	40709651	OUVRQJKXNVXDLL-MFOYZWKCSA-N	273.267	2.620	50	1	CFGF	
COC(=O)c1cccc2nc(/C=C\CBr)[nH]c12	586972796	BYXGMMMOSGMGKR-UTCJRWHESA-N	295.136	2.758	50	1	CFGF	
CC(=O)O[C@H]1CC[C@]2(C)C[C@@H]3C=C[C@]2(OO3)C1(C)C	43676811	NGYLJCKMMSTHAU-VIRABCJISA-N	266.337	2.774	50	1	CFGF	
COc1ccc([C@]23OO[C@@]4(C)O[C@](C)(CC[C@H]42)O3)cc1	95557403	VNTULQODMIUSTM-BARDWOONSA-N	278.304	2.699	50	1	CFGF	
C[C@@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]3OC(C)(C)OO[C@@]32[C@@H]1C	169321903	FFRVSIQAOWTEAA-XTSRMCDZSA-N	284.352	2.641	50	1	CFGF	
N#C/C(=C\c1ccccc1[N+](=O)[O-])n1nnc2ccccc21	34112483	RHRNRCAOYZUNMB-FMIVXFBMSA-N	291.270	2.861	50	1	CFGF	
Clc1ncc2nc(CCCCBr)nc-2[nH]1	586972383	OUPMNWHXXCMXOW-UHFFFAOYSA-N	289.564	2.676	50	1	CFGF	
O=NN(CCF)C(=O)N[C@@H]1CCSc2ccccc21	5047726	VPLAJPCKEDNTIT-SNVBAGLBSA-N	283.328	2.886	50	1	CFGF	
CC=CCCCCC(=O)[C@H](C)C(=O)N1CC[C@H](Cl)C1=O	2356347562	UMHAEHDRWGBOTH-RYUDHWBXSA-N	299.798	2.694	50	1	CFGF	
C=C(C)[C@H](CC[C@@](C)(O)[C@H]1CC=C(C(=O)OC)CC1)OO	85873231	MFNFQWNYANZKCQ-OFQRWUPVSA-N	298.379	2.851	50	1	CFGF	biogenic,in-vitro
C=C(C)C[C@@H](OC)[C@H](O[Si](C)(C)C(C)(C)C)C(N)=O	621431382	YCONBHRRBRWPIL-NEPJUHHUSA-N	287.476	2.843	50	1	CFGF	
C=C(c1ccccc1)N(C[C@@H]1CCCO1)C(=O)CCl	103188149	XJVVZOXUNRVDAI-AWEZNQCLSA-N	279.767	2.904	50	1	CFGF	
N#CC(=C\c1ccccc1)/C=C1\SC(=S)NC1=O	103229585	WVXQHOOOAMSVNV-SQXCDDPUSA-N	272.354	2.625	50	1	CFGF	
COc1ccccc1/C=N\N(C)C(=O)c1ccoc1C	299858756	GUKSTROTCXTOHI-YBEGLDIGSA-N	272.304	2.703	50	1	CFGF	
Cc1cc(C)c2[nH]c(C(C)(C)NC(=O)CCl)nc2c1	587009840	VYSMLKAYUIXYIC-UHFFFAOYSA-N	279.771	2.770	50	1	CFGF	
CCC(=O)C=C[C@]1(CC)C[C@@H](CC)[C@H](CC(=O)OC)OO1	2356462650	ZYWPVHSWBXZTRP-IVMMDQJWSA-N	298.379	2.980	50	1	CFGF	
C=C[C@]1(C)CC[C@H]([C@H](C)[C@]2(O)C[C@H](C(=C)C)OO2)O1	2356614483	WUGHBEWHQCBIIZ-JARUQAPTSA-N	268.353	2.731	50	1	CFGF	
CC1=CC[C@@H]([C@](C)(O)C/C=C/C(C)(C)OO)CC1=O	85969874	BCEJGYIGBYZFKB-HZYUJGRASA-N	268.353	2.877	50	1	CFGF	
COc1cccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c12	586906547	NTSWVGQPQSTBEW-UHFFFAOYSA-N	294.266	2.549	50	1	CFGF	
C[C@H](Br)c1nc2cc(C(=O)O)c(F)cc2[nH]1	587009301	ZGDIYNNKGAEDQG-BYPYZUCNSA-N	287.088	2.856	50	1	CFGF	
O=[N+]([O-])c1ccc(CN(CCCl)OCCCl)cc1	1643641	PQPPSCQFNKLBFD-UHFFFAOYSA-N	293.150	2.806	50	1	CFGF	
ON1CC=CC=C1SS[C@H]1C=CC=CN1O	2356851184	QEXOPESZVRYXHV-VIFPVBQESA-N	256.352	2.571	50	1	CFGF	
O=C(CC12CC3CC(CC(C3)C1)C2)NN/C=C1/C=CC=N1	13121968	PJPKYJWUYDSQNJ-PTNGSMBKSA-N	285.391	2.696	50	3	CFGF	
CC(C)[C@@H]1[C@H]2OO[C@@H]1[C@@H]1CC=C(CO)[C@]1(C)[C@@H]2C	238769793	AWPXUZMSXIWNBY-GMYVJYGYSA-N	252.354	2.552	50	1	CFGF	
ClC[C@@H](Cl)c1nc2nc(Br)c[nH]c-2n1	587009291	ZNIOSHYCJPFQAX-GSVOUGTGSA-N	295.955	2.586	50	1	CFGF	
O=C(CBr)c1cc2c3c(cccc3n1)CC2	587207963	JMESEPNMTOQLEZ-UHFFFAOYSA-N	276.133	2.911	50	1	CFGF	
CC[C@H](Br)[C@@H]1CC=CC[C@@H]2OC(=O)C[C@H]2O1	2356793173	KGUANHHAZLJRKF-XWLWVQCSSA-N	289.169	2.579	50	1	CFGF	
Oc1cccc2nc(/C=C/CBr)[nH]c12	586974293	UZRVDBJGFYYKSF-GORDUTHDSA-N	253.099	2.677	50	1	CFGF	
O=C1C2CC3CC1CC(C2)C31OOC2(CCCCC2)O1	64527962	ZIJQVXNKJGERSD-UHFFFAOYSA-N	278.348	2.957	50	1	CFGF	
O/C(=N\c1nc(CN=C=S)cs1)C(F)(F)F	27304539	CFRDQHDDUYLBRE-UHFFFAOYSA-N	267.257	2.896	50	1	CFGF	
C=C1CC[C@@H]2[C@H](C=C(C=O)CCC1=O)[C@@]2(C)COC(C)=O	2356617349	ZUWPSFKGEACNOM-VYDXJSESSA-N	290.359	2.626	50	1	CFGF	
C/C=C1/C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	96902290	MOBMDTYGUAJFKI-DBGGCLBJSA-N	294.347	2.705	50	1	CFGF	
CC1=C(CNc2cc(Cl)cc(Cl)c2)C(=O)OC1=O	98085069	CVEXHGOACCVXND-UHFFFAOYSA-N	286.114	2.805	50	1	CFGF	
C=C1CC[C@@H](C(C)C)/C=C/[C@@](C)(O)[C@@H](O)C[C@H]1OO	238734115	DWYGOBYINKRDAC-GCJBSDAUSA-N	270.369	2.525	50	1	CFGF	
O=[N+]([O-])c1cccc2nc(/C=C\CBr)[nH]c12	586973857	PCKMQXHXYQBDAM-DJWKRKHSSA-N	282.097	2.879	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@]2(C)C[C@@H]3CC[C@@]2(OO3)C1(C)C	169306189	GNQFBOZHHSYHCB-CTHBEMJXSA-N	268.353	2.998	50	1	CFGF	
CC(=O)OC[C@]1(C)[C@@H]2C=C(C=O)CC[C@@H]3O[C@]3(C)CC[C@H]21	2356711929	GMAFZHLNPGHRGX-UHDSXZAQSA-N	292.375	2.659	50	1	CFGF	
C[C@@H]1CC[C@@H]2C3(CC3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4	195293998	UTJQVEFLKLNCOH-WEQWQXDASA-N	294.347	2.539	50	1	CFGF	
O=C(O)c1cccc2nc(CCCCBr)[nH]c12	586972398	PJMGIDJLPYJYBM-UHFFFAOYSA-N	297.152	2.979	50	1	CFGF	
COC(=O)c1[nH]c2cccc([N+](=O)[O-])c2c1CCCl	587644754	MPQGPDWKUSRVTH-UHFFFAOYSA-N	282.683	2.644	50	1	CFGF	
COC[C@]1(CCl)c2c(F)cccc2C[C@H]2CCCN21	963104482	UQZFWRQKSZMGFQ-IUODEOHRSA-N	283.774	2.927	50	1	CFGF	
CC1(C)C[N@@]1[P@](=O)(N1CCCCC1)[N@@]1CC1(C)C	1857564426	QHQWZIKOHKQXGH-ALXJQNPVSA-N	271.345	2.769	50	1	CFGF	
CC(C)[C@]1(OO)C[C@]2(C)[C@@H](C)CCC(=O)[C@H]2CC1=O	2356804236	AAZGBRYZIQGYTR-RBDSIQFVSA-N	268.353	2.855	50	1	CFGF	
COC(=O)Cc1c(CCl)[nH]c2cc([N+](=O)[O-])ccc12	587644162	ONMNOYNTZXKBFB-UHFFFAOYSA-N	282.683	2.530	50	1	CFGF	
CSC(=S)NNC(=O)CCC1CCCCC1	73824930	BKDGKEIVQRZVKZ-UHFFFAOYSA-N	260.428	2.616	50	1	CFGF	
CC(C)(F)[C@@H](Br)c1nc2cncnc2[nH]1	587086843	HUDJHLIZMLTYLX-LURJTMIESA-N	273.109	2.537	50	1	CFGF	
Cc1ccnc2[nH]c(CCCCBr)nc12	586972170	JJVQZFDMKJKNRY-UHFFFAOYSA-N	268.158	2.984	50	1	CFGF	
COc1ccccc1C(=O)NN/C=C1\C=Nc2ccccc21	13119241	OHNQZLSBDMWZPC-VAWYXSNFSA-N	293.326	2.687	50	3	CFGF	
COC1=C/C(=C/C(C#N)=C2\Nc3ccccc3O2)C=CC1=O	137592785	CGXMCFUPRYFESF-JUBDITTISA-N	292.294	2.822	50	3	CFGF	
COc1ccc([C@@]2(OC)C=CC3(CCC3)OO2)cc1	38158562	SZTURWQQOPFAIM-OAHLLOKOSA-N	262.305	2.935	50	1	CFGF	
CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]42OO3	42765178	SXYIRMFQILZOAM-AKYJLQSSSA-N	298.379	2.841	50	1	CFGF	
C/C=C1\C(=O)O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	195288449	MOBMDTYGUAJFKI-OLGLHEHNSA-N	294.347	2.705	50	1	CFGF	
CC(C)(C)/C=N/NC(=O)CCCCCCC(=O)O	95809733	LCTVDNNWFFPEQA-GXDHUFHOSA-N	256.346	2.560	50	1	CFGF	
CCO/C=C(\C#N)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587428415	ONSGYYLBNKSVDA-GGSKKDJASA-N	299.326	2.645	50	1	CFGF	
CCO/C(O)=C(/C#N)c1cc(C)nc(-c2ccccc2O)n1	102572256	UYCUVPSBRCPEDC-VBKFSLOCSA-N	297.314	2.944	50	1	CFGF	
CC(=O)Oc1c(CCl)[nH]c2cc([N+](=O)[O-])ccc12	587643228	BYMRTYYDZFQHEP-UHFFFAOYSA-N	268.656	2.740	50	1	CFGF	
COc1cc2c3c(c1)OC(CCl)(CCl)[C@@H](C2)C3=O	587416752	DRIVEXJCAJFRJX-VIFPVBQESA-N	287.142	2.659	50	1	CFGF	
CC[C@]1([C@@H](C)Cl)NCCc2c1c(C(C)C)nn2C	962922227	QRBVNWHFCBYJIL-QMTHXVAHSA-N	269.820	2.922	50	1	CFGF	
C[C@@H]1CC[C@H]2[C@@H](C)CO[C@H]3OC(C)(C)OO[C@@]32C1	43834655	DIYHAOSXMZYFHH-DKKFBCOVSA-N	256.342	2.868	50	1	CFGF	
COC(=O)/C(=C/c1ccc(F)cc1)CSC#N	95559264	OPGXBPLWVHUSOO-UXBLZVDNSA-N	251.282	2.596	50	1	CFGF	
C=C1CC[C@@H]2[C@H](C=C(C=O)CCC1=O)[C@]2(C)COC(C)=O	2356617347	ZUWPSFKGEACNOM-HLLBOEOZSA-N	290.359	2.626	50	1	CFGF	
CC(=O)Oc1c(CCl)[nH]c2c(C(=O)O)cccc12	587639060	SQUPEHBORHBOAQ-UHFFFAOYSA-N	267.668	2.530	50	1	CFGF	
CC(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CC/C(C=O)=C/[C@H]2[C@@H]1C2(C)C	169356621	YMAUHVYKJCCITR-NPORPBCZSA-N	292.375	2.657	50	1	CFGF	
O=C(O)C1CCC2(CC1)OOC1(CCCCC1)OO2	43620403	IGQPZGPAYLDOJR-UHFFFAOYSA-N	272.297	2.528	50	1	CFGF	
COC(=O)N[N+](=O)C(c1ccccc1)c1ccccc1	149130638	ANJFKZJCPRIKGF-UHFFFAOYSA-O	271.296	2.826	50	1	CFGF	
CC1(C)CC(=O)C2=C(C1)O[C@H](c1cccnc1)C(C#N)=C2N	186821	GXMSMKYPXAUVGQ-MRXNPFEDSA-N	295.342	2.532	50	1	CFGF	
CC1(C)CCC[C@]2(C)C3=C(C(=O)OC3)[C@H](Cl)[C@@H](O)[C@@H]12	238780239	WNKDWBUTDKXQFO-OZTPJHRESA-N	284.783	2.654	50	1	CFGF	
CCc1ccc2nc(C(C)(C)NC(=O)CCl)[nH]c2c1	587009885	WXDBZICBAJFUOR-UHFFFAOYSA-N	279.771	2.715	50	1	CFGF	
CCCCNNC(=O)c1ccc(OC(F)(F)F)cc1	206502716	JEEFFJUUDNJNDQ-UHFFFAOYSA-N	276.258	2.620	50	1	CFGF	
CCC[C@]12CC[C@H]3[C@H](C)CC[C@@H]4CC(=O)O[C@@H](O1)[C@]34OO2	58507570	VNQRXNRTHBNAFH-KVDRPIETSA-N	296.363	2.929	50	1	CFGF	
OB(O)c1cccc(/N=N/c2ccc(O)c3ccccc23)c1	170057372	GEDRDVNIRJIEFC-VHEBQXMUSA-N	292.103	2.641	50	1	CFGF	
N#Cc1cccc2nc(/C=C/CBr)[nH]c12	586974674	YFJBSMBPVWGRSD-GORDUTHDSA-N	262.110	2.843	50	1	CFGF	
CC(C)(F)[C@@H](Br)c1nc2cc[nH]c(=N)c2[nH]1	587086492	AVVIKDJUHJQCNQ-ZETCQYMHSA-N	287.136	2.555	50	1	CFGF	
C=C1C[C@@](CBr)(c2ccccc2OC)OC1=O	1911573118	XOHWSHOZWFNVRN-CYBMUJFWSA-N	297.148	2.789	50	1	CFGF	
Cn1cc(CCCNC(=N)CCl)c2ccccc21	1857656283	HVCBKNIGIAIONV-UHFFFAOYSA-N	263.772	2.917	50	1	CFGF	
C[C@@H]1Oc2ccccc2C=C1/C=N/NC(=O)c1ccco1	1772576247	AAEFNIICOIFHSA-MUOOZZNISA-N	282.299	2.860	50	1	CFGF	
CC(=O)/C(C#N)=C(\O)Nc1ccc(C(F)(F)F)cc1	100435309	SVEAYFSEBQSZJU-KHPPLWFESA-N	270.210	2.999	50	3	CFGF	in-vitro
CC[C@@]1([C@H](C)Cl)NCCc2c1c(C(C)C)nn2C	962922214	QRBVNWHFCBYJIL-HZMBPMFUSA-N	269.820	2.922	50	1	CFGF	
CC(=O)OC[C@]1(C)[C@@H]2C=C(C=O)CC[C@@H]3O[C@]3(C)CC[C@@H]21	2356711926	GMAFZHLNPGHRGX-BQJWPVKWSA-N	292.375	2.659	50	1	CFGF	
O=C(N/N=C/c1oc(O)c2ccccc12)c1ccccc1	13597680	YGGGYXZJQJVJSK-LICLKQGHSA-N	280.283	2.902	50	1	CFGF	
CCO/C=C(\C#N)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587428419	ONSGYYLBNKSVDA-IUJLQVPDSA-N	299.326	2.645	50	1	CFGF	
CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@H]1C)[C@]42OO3	101330586	SXYIRMFQILZOAM-WPMQTRGGSA-N	298.379	2.841	50	1	CFGF	
O=C(N/N=C/c1c[nH]nc1-c1ccccc1)c1cccs1	355693	GTMDXSHLVKKCDT-LICLKQGHSA-N	296.355	2.902	50	1	CFGF	
CO[C@@H]1O[C@H]2C[C@H]1C(C=O)=C1CC(C)(C)C[C@@H]1[C@@H]2C	2356822048	FRNTWFACHLMROJ-VOAKKNSGSA-N	264.365	2.945	50	1	CFGF	
BrCc1nc2cc(Br)cnc2[nH]1	586971685	WLTOKVIMFYGXMJ-UHFFFAOYSA-N	290.946	2.615	50	1	CFGF	
N#Cc1cc2nc([C@H](N)CCl)[nH]c2cc1C(F)(F)F	587010644	MAILIXMSXAVDIZ-SSDOTTSWSA-N	288.660	2.692	50	1	CFGF	
CC(C)(C)OC(=O)NN/C=C1\C=Nc2ccccc21	13119351	XYFKORFENAKZQD-MDZDMXLPSA-N	259.309	2.773	50	3	CFGF	
C[C@H]1CC[C@@H]2[C@@H](C)CO[C@H]3O[C@]4(C)CC[C@H]1[C@]32OO4	103133556	BOQMASYCUFVXCR-XTELSCJUSA-N	268.353	2.868	50	1	CFGF	
N[C@@H](N=O)c1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587009096	VBISHYIJFFDCLL-MUWHJKNJSA-N	273.123	2.805	50	1	CFGF	
CN1CCc2cnn(C)c2[C@@]12CCCCC[C@H]2Cl	963954873	MKYXLOJWGDKYAK-OCCSQVGLSA-N	267.804	2.675	50	1	CFGF	
C[C@@]12CCC[C@@]3(C)C(=O)OC(=O)[C@@H](c4ccccc41)[C@@H]23	2356696605	HPJFNUUFNUSVSA-WRFANHODSA-N	270.328	2.931	50	1	CFGF	
CCOC(=O)c1ccc2nc(CBr)[nH]c2c1	586972691	ZIPSRTQYZMXDGD-UHFFFAOYSA-N	283.125	2.635	50	1	CFGF	
CN(C)C(=O)c1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587007599	GQERVGJRIGLOFO-QMMMGPOBSA-N	286.162	2.783	50	1	CFGF	
CC(=O)OC[C@@]12CC[C@@H]3[C@H](/C=C(\C=O)CC[C@H]1O2)C3(C)C	169356790	UFFUHXLOFAGFNB-WWTHJFHOSA-N	292.375	2.659	50	1	CFGF	
CCSC1=C(C#N)C(=O)N[C@@H](c2ccc(O)cc2)S1	6720977	GNLOXXFJINUQLB-GFCCVEGCSA-N	292.385	2.742	50	1	CFGF	
ClCCO[C@@H]1CCCN(Cc2ccccc2)CO1	2356756114	UQYABIFLSXEAIG-AWEZNQCLSA-N	269.772	2.838	50	1	CFGF	
C=C1C[C@](CBr)(c2ccc(F)cc2)OC1=O	1911577595	NFMNEASECHTBTP-LBPRGKRZSA-N	285.112	2.919	50	1	CFGF	
CC(=O)O[C@H]1CC[C@@]2(C)C[C@@H]3CC[C@@]2(OO3)C1(C)C	169306188	GNQFBOZHHSYHCB-NZBPQXDJSA-N	268.353	2.998	50	1	CFGF	
C=C1[C@@H](C)C[C@@H](OC)[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O	35804053	YXWNFPZXEUKCBB-AFWDSHEPSA-N	262.349	2.564	50	1	CFGF	
C#C[C@@]12C=C(C#N)C(=O)C=C1c1c(C)cccc1CC2	473136687	UFZWJKDCQPJLEW-GOSISDBHSA-N	259.308	2.977	50	1	CFGF	
CC(C)C(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1	101952976	QQYNMCOXHGNMSM-RAXLEYEMSA-N	285.303	2.555	50	1	CFGF	
CCC[C@H](c1nc2ccc(C(=O)NN)cc2[nH]1)C(C)C	587955615	REXCDJNPHHNGHP-NSHDSACASA-N	274.368	2.706	50	1	CFGF	
Cn1cc(C(=O)C(=O)NNc2ccccc2)c2ccccc21	13781204	UMOVMTWVYOFENE-UHFFFAOYSA-N	293.326	2.504	50	1	CFGF	
N#Cc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	6153372	PRWIHEDDSFALTK-UHFFFAOYSA-N	268.228	2.686	50	1	CFGF	
C[C@@H]1CCC[C@@]2(C)C[C@H]3OO[C@@]12C=C3C(C)(C)O	2356420028	MEARYUDHAHZZAZ-DWZYQQQCSA-N	252.354	2.983	50	1	CFGF	
C=C(C=O)[C@@H]1Cc2cc([C@H](C)OC(=O)C=CC)ccc2O1	2356584626	LKYWRBFGMWAOKS-LRDDRELGSA-N	286.327	2.926	50	1	CFGF	
C[C@H]1CC[C@@H]2[C@@H](C)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4	138350264	BOQMASYCUFVXCR-OYFCHPHHSA-N	268.353	2.868	50	1	CFGF	
O[C@H]1CCC[C@]2(C1)OOC1(O2)C2CC3CC(C2)CC1C3	621477695	HWCZJJWHPDTSEL-KWKJMZLKSA-N	280.364	2.748	50	1	CFGF	
CCc1[nH]c2c(C(=O)O)cccc2c1NC(=O)CCl	587638500	MMTUPJUAVVTEME-UHFFFAOYSA-N	280.711	2.606	50	1	CFGF	
CN(C)C(=O)N/N=C/c1c(Cl)cccc1Cl	169332773	KUCUGRXQTHVAPB-AWNIVKPZSA-N	260.124	2.599	50	1	CFGF	
COC(=O)c1ccccc1SSc1nnc(C)o1	1857751749	PXQCDRDPGULMSC-UHFFFAOYSA-N	282.346	2.964	50	1	CFGF	
CC(=O)O[C@@H]1C=C(C=O)[C@H](C=O)[C@@]2(C)CCCC(C)(C)[C@H]12	34571118	ZKYNLPLNNYOIPE-QSJFSLAZSA-N	292.375	2.705	50	1	CFGF	
Cc1cc2[nH]c(/C=C\CBr)nc2c(C)n1	586974099	QOQOOWJLRWUKLL-ARJAWSKDSA-N	266.142	2.983	50	1	CFGF	
COCC[C@@H]1CCC[C@@H]2CC[C@]3(C)OO[C@@]12[C@@H](OC)O3	101269991	BMJPZIGQZGHCGT-CAEXGNQWSA-N	286.368	2.639	50	1	CFGF	
COc1ccc(/C=C(\C#N)n2nnc3ccccc32)cc1	34073529	UKNNJDYULCSRFW-JLHYYAGUSA-N	276.299	2.962	50	1	CFGF	
O=C(N/N=C/c1ccccc1O)c1coc2ccccc12	73310196	AWUWYKDAXPLHRI-RQZCQDPDSA-N	280.283	2.902	50	1	CFGF	
COc1cc2nc(CBr)[nH]c2cc1C	586972083	FVXKJOBPNMKGDO-UHFFFAOYSA-N	255.115	2.775	50	1	CFGF	
CC(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CCC(C=O)=C[C@H]2[C@@H]1C2(C)C	2356428812	YMAUHVYKJCCITR-CLBVLKOUSA-N	292.375	2.657	50	1	CFGF	
CCc1cccc(C)c1N(C(=O)CCl)[C@H](C)CCO	219826330	CGXGXKRXZCIZOG-GFCCVEGCSA-N	283.799	2.900	50	1	CFGF	
C[C@@]12CCC[C@@]3(C)C1=C(C(=O)OC2=O)c1ccccc13	2356472841	KOPIZOFWNKEYRO-IAGOWNOFSA-N	268.312	2.985	50	1	CFGF	
CCC[C@H](C)NNC(=O)Cc1c[nH]c2ccccc12	1857603441	KWUYYQBZOLFHBS-NSHDSACASA-N	259.353	2.520	50	1	CFGF	
C[C@@H]1C(=O)O[C@H]2C[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3	2356333410	RDMVKERHJKIKLQ-CXMYHMHDSA-N	280.364	2.853	50	1	CFGF	
CCOC(OCC)(OCC)[C@H](Br)CC	1630036	SYCWKBWBOFFPRX-SECBINFHSA-N	269.179	2.923	50	1	CFGF	
CCN(CC)C(=O)Oc1ccc([N+](=O)[O-])c(C)c1	103195159	CTRZLKBMYNXJCX-UHFFFAOYSA-N	252.270	2.744	50	1	CFGF	
O=CC1=C/C(=C/NCc2ccccc2)C(=O)c2ncccc21	101647076	GILNHNZIIDQGPE-KAMYIIQDSA-N	290.322	2.534	50	1	CFGF	
COCC[C@@H]1CCC[C@@H]2CC[C@@]3(C)OO[C@@]12[C@@H](OC)O3	43834455	BMJPZIGQZGHCGT-GZBLMMOJSA-N	286.368	2.639	50	1	CFGF	
CC(C)CCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1	149710152	YJRDUKLYALPYIN-KPKJPENVSA-N	275.304	2.594	50	1	CFGF	
C[C@H](CC1=C(C=O)CO[C@H]1O)C1=CCC(C)(C)C1	15195012	QQWXKXHRKQXWMC-QMTHXVAHSA-N	250.338	2.603	50	1	CFGF	
CC1(C)C=C2C(=O)C(C)(C)C(=O)C(C)(C)[C@@]2(F)OO1	43706453	WEKXFYFGVKVLMR-AWEZNQCLSA-N	270.300	2.523	50	1	CFGF	
COC(=O)[C@@H](Cl)c1[nH]c2c(C(=O)O)cccc2c1C	587639288	ZYYFHPPDXPFTDG-VIFPVBQESA-N	281.695	2.627	50	1	CFGF	
N#C/C(=C/c1ccccc1)c1nc2c(N)ccnc2[nH]1	587187420	GHKFCEYUIDFMJL-FLIBITNWSA-N	261.288	2.604	50	1	CFGF	
O=C(O)CC1CCC2(CC1)OOC1(CCCCC1)O2	49784345	XSWOYWDQNUOORK-UHFFFAOYSA-N	270.325	2.986	50	1	CFGF	
CCC1(CC)OO[C@]23CCCC[C@H]2[C@@H](C)C(=O)O[C@@H]3O1	43328081	ZONKPUBDSUTYLC-NDPMZMCLSA-N	284.352	2.929	50	1	CFGF	
CCCCCCSC(=S)NNC(=O)c1ccccn1	169335733	FBQMLGFZMPDBDP-UHFFFAOYSA-N	297.449	2.914	50	1	CFGF	
COc1ccc(SSc2n[nH]c(C)n2)cc1	103213036	QGOZHNQKAAZRNG-UHFFFAOYSA-N	253.352	2.921	50	1	CFGF	
O=C1C(=O)c2ccccc2C(O)=C1CCCCl	100548445	RQPXGDFPIUGKOK-UHFFFAOYSA-N	250.681	2.740	50	3	CFGF	
CC(=O)O[C@H]1CC[C@@]2(C)C[C@H]3CC[C@@]2(OO3)C1(C)C	253633217	GNQFBOZHHSYHCB-PAPYEOQZSA-N	268.353	2.998	50	1	CFGF	
CC(=N)/C(C#N)=C(/O)CSc1ccc2c(c1)OCCO2	101632451	KUWMZQWBYDOBHB-KFQQWABASA-N	290.344	2.925	50	1	CFGF	
C[C@@H]1CC[C@@H]2CCO[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	101268122	VMIRHABKFDKEPK-PRFQISJJSA-N	254.326	2.622	50	1	CFGF	
COc1cc2c3c(c1)O[C@@](CCl)(C1CC1)[C@@H](C2)C3=O	587421388	LMPWQYJIRDACCN-NHYWBVRUSA-N	278.735	2.830	50	1	CFGF	
O=C/C=C/c1ccc(OCCCc2c[nH]cn2)cc1	13814591	GBEWWAFRSDAVTJ-HNQUOIGGSA-N	256.305	2.633	50	1	CFGF	
COc1ccc2c(c1)[C@]13CC=C(C=O)C[C@@H]1[C@@H](C2)N(C)CC3	169295527	DYFJYLJLJRNDLF-GUDVDZBRSA-N	297.398	2.729	50	1	CFGF	
CCOC(=O)c1c(CCl)[nH]c2c(C(=O)O)cccc12	587638117	JGWJRFNLXLVAQS-UHFFFAOYSA-N	281.695	2.782	50	1	CFGF	
C[C@H]1[C@H](C)CC[C@H]2[C@@H](C)C(=O)O[C@H]3OC(C)(C)OO[C@]123	43328113	FFRVSIQAOWTEAA-TVWVOZCXSA-N	284.352	2.641	50	1	CFGF	
CC[C@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587374440	YDZVYIOMNWYUJA-CYBMUJFWSA-N	253.729	2.930	50	1	CFGF	
N#C/C(=C/c1ccccc1)c1nc2ccc(C(=N)N)cc2[nH]1	587187685	JQIOQIFPQTXJCR-JYRVWZFOSA-N	287.326	2.911	50	1	CFGF	
CC1(C)[C@@H]2CC[C@](C)(OO)C3=CC[C@@](C)(O)[C@@H]3[C@@H]21	2356452221	JJISSAPAAQAJCY-DJOIZQNCSA-N	252.354	2.998	50	1	CFGF	
CC(=O)O[C@@H]1C/C(C=O)=C\CC[C@@](C)(O)/C=C/[C@H]1C(C)C	238776821	LJPDGWZMSFNUPH-SEIALCNHSA-N	294.391	2.807	50	1	CFGF	
CCO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@H]3CC[C@]4(C)OO[C@@]23[C@H](O1)O4	101684679	ZYEYXOUQBORZJP-ABDZMETNSA-N	298.379	2.985	50	1	CFGF	
NC(=O)c1cccc2c1[C@@H]1CCN(CCCCl)[C@@H]1CC2	13740521	GEBJBFHSEJGFDJ-TZMCWYRMSA-N	292.810	2.519	50	1	CFGF	
CC(C=O)=CCC[C@](C)(O)C=Cc1cc(O)ccc1O	2356653696	OWESAJYPRMLEGK-INIZCTEOSA-N	276.332	2.787	50	1	CFGF	
Cc1ccc(/C=C(/C#N)c2nc3cc(=N)[nH]cc3[nH]2)cc1	587187882	MIBVDNUMQOEUIL-SDQBBNPISA-N	275.315	2.743	50	1	CFGF	
CN(C)C(=O)[C@@H](Cl)c1cc2c3c(cccc3n1)CC2	587209655	VMAVNMLJNCJTMV-AWEZNQCLSA-N	274.751	2.702	50	1	CFGF	
O=C1OC(=O)c2cc(-c3nc4ccccc4[nH]3)ccc21	586908115	YZRYWNGLBKYXQP-UHFFFAOYSA-N	264.240	2.541	50	1	CFGF	
O=[N+]([O-])c1cccc2nc(/C=C/CBr)[nH]c12	586973858	PCKMQXHXYQBDAM-GORDUTHDSA-N	282.097	2.879	50	1	CFGF	
CSc1ccc([C@H]2C(C#N)=C(N)Oc3[nH]c(C)nc32)cc1	6493674	MXCZSQXPLKZZPH-LBPRGKRZSA-N	298.371	2.658	50	1	CFGF	
CSc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]c(C)nc32)cc1	6493675	MXCZSQXPLKZZPH-GFCCVEGCSA-N	298.371	2.658	50	1	CFGF	
CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@H]3CCC(C=O)=CC3=CC[C@H]12	2356474411	RCGPWAAGVCTLSI-XSDHEKCYSA-N	290.403	2.626	50	1	CFGF	
C/C(=N\NC(N)=O)c1ccc2nc(-c3ccccc3)[nH]c2c1	84713543	SLWFDJOAPHNGID-KEBDBYFISA-N	293.330	2.622	50	1	CFGF	
Cc1cc(Br)c2[nH]c([C@H](N)CCl)nc2c1	587009611	NKBPDZGWNGCFAF-SSDOTTSWSA-N	288.576	2.872	50	1	CFGF	
CCOC(=O)Cc1c(CCl)[nH]c2cccc([N+](=O)[O-])c12	587644324	UTKGBYUAZAQWFE-UHFFFAOYSA-N	296.710	2.921	50	1	CFGF	
CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@@H]1C=C(C)C=O	2356656705	XFKPUSAZRRAPSC-DZGCQCFKSA-N	254.333	2.541	50	1	CFGF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@](C)(OO)C3=C[C@H]12	238731618	NMRHNQLOUXDFNY-YIKOMLBNSA-N	264.321	2.853	50	1	CFGF	
OCC1=CC=C(COc2cccnc2)SS1	5933538	KLXHPOSJCJDORO-UHFFFAOYSA-N	253.348	2.616	50	1	CFGF	
Oc1ccc2nc(CCCCBr)[nH]c2c1	586972132	HJLHDJVUTYGCTQ-UHFFFAOYSA-N	269.142	2.986	50	1	CFGF	
Fc1cnc2[nH]c(CCCCBr)nc2c1	586972508	VKAAWRUEMQDOTR-UHFFFAOYSA-N	272.121	2.815	50	1	CFGF	
N#Cc1nc(Cl)cc2nc(/C=C\CBr)[nH]c12	586974035	PNDNQBWKMRQPLF-UPHRSURJSA-N	297.543	2.891	50	1	CFGF	
CC1=N[C@@](Nc2ncccc2C)(C(F)(F)F)C(O)=C1C#N	18189659	XMEMEFKZALLYFF-LBPRGKRZSA-N	296.252	2.871	50	1	CFGF	
BrC/C=C\c1nc2cc3c(cc2[nH]1)OCO3	586974237	SZPFFNBMRLDILX-UPHRSURJSA-N	281.109	2.700	50	1	CFGF	
N#Cc1ccc2c(C(=O)/C=C\C(=O)Cl)coc2c1	587277994	BYHWNDBBRSQXQH-ARJAWSKDSA-N	259.648	2.809	50	1	CFGF	
Cc1occc1C(=O)NN/C=C1\C=Nc2ccccc21	13118983	XXVFABMNWGJDIK-PKNBQFBNSA-N	267.288	2.579	50	3	CFGF	
C[C@H]1C(=O)O[C@@H]2OC(C)(C)OO[C@]23[C@H]1CC[C@@H](C)[C@H]3C	169321907	FFRVSIQAOWTEAA-GGBQXTEDSA-N	284.352	2.641	50	1	CFGF	
CC(=O)O[C@H]1CC[C@]2(C)C[C@H]3CC[C@@]2(OO3)C1(C)C	253633216	GNQFBOZHHSYHCB-AYRXBEOTSA-N	268.353	2.998	50	1	CFGF	
C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3	2356333411	RDMVKERHJKIKLQ-FQHZQCEESA-N	280.364	2.853	50	1	CFGF	
CC1=CC(=O)[C@](O)([C@@H](C)CC=CC(C)(C)OO)CC1	2356565132	QCTGKJGMUQLCDH-SWLSCSKDSA-N	268.353	2.877	50	1	CFGF	
c1ccc([C@@]23OOCCCOO[C@H]2[C@@H]2CC[C@@H]3C2)cc1	169367616	FGNUKCUKECFEBN-OJLVUWQFSA-N	276.332	2.981	50	1	CFGF	
CC(C)c1ccc(CNNC(=O)c2ccc(O)cc2)cc1	38478012	MFDXHRPPSJRQFX-UHFFFAOYSA-N	284.359	2.950	50	1	CFGF	in-vivo
CC1=CC(=O)[C@@H]([C@@](C)(O)CC=CC(C)(C)OO)CC1	2356457266	JNIVWXMXQDUVEE-WFASDCNBSA-N	268.353	2.877	50	1	CFGF	
Cc1c(CCCl)c(=O)n2c([nH]c3ccccc32)c1C#N	1636637	HNKIYCZXANRAMC-UHFFFAOYSA-N	285.734	2.742	50	1	CFGF	
Clc1c[nH]c2nc(CCCCBr)nc-2n1	586972582	XBFZNGHYNQIHIQ-UHFFFAOYSA-N	289.564	2.676	50	1	CFGF	
CNc1ncccc1C(=O)N/N=C/c1cccc(Cl)c1	98083469	LBYLQYNYKAFLHP-GIJQJNRQSA-N	288.738	2.541	50	1	CFGF	
Cc1ccccc1Oc1ccc(/C=N/NC(N)=O)cc1	27316971	ZUTQBSQKJGTKCW-LICLKQGHSA-N	269.304	2.790	50	1	CFGF	
CN(C)/C=C(\C#N)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587513407	SHJAAHIELFBVHQ-MLFXKNMZSA-N	296.370	2.868	50	1	CFGF	
O=C(O)c1cc(F)cc2nc(/C=C/CBr)[nH]c12	586974184	SISOBVOGHNOSBQ-OWOJBTEDSA-N	299.099	2.808	50	1	CFGF	
CC1=C(C#N)[C@@H](C)C2=C(c3ccccc3C2=O)N1C	75273948	POYOKTIYMAUANT-SECBINFHSA-N	250.301	2.973	50	1	CFGF	
ClCCCn1nnnc1-c1ccccc1Cl	1857629796	GOWICIVFUITZKC-UHFFFAOYSA-N	257.124	2.622	50	1	CFGF	
CO[C@H]1CCC[C@H](c2cc(C(=O)NN)nc3ccccc23)C1	299865152	NKJLVZBZSBFCCU-RYUDHWBXSA-N	299.374	2.511	50	1	CFGF	
CCO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@]23[C@H](O1)O4	169339729	ZYEYXOUQBORZJP-IRGBNSHVSA-N	298.379	2.985	50	1	CFGF	
CCCCOC(=O)N/N=C/C=C/c1ccc([N+](=O)[O-])o1	38219377	MQONKNUDDZXUFW-VDXACTLNSA-N	281.268	2.713	50	1	CFGF	
C[C@@H]1CC[C@H]2C3(CC3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4	195294097	UTJQVEFLKLNCOH-PIWKOBJYSA-N	294.347	2.539	50	1	CFGF	
Oc1ccc2c(c1)[C@](CCl)(CCCCl)NCC2	963339924	CSYLTDXVCKMUOY-CYBMUJFWSA-N	274.191	2.991	50	1	CFGF	
C=CCN(C1=CCCCC1)P(=O)(N1CC1)N1CC1	169344922	WPHJONNXIVKZMJ-UHFFFAOYSA-N	267.313	2.672	50	1	CFGF	
CC(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CCC(C=O)=C[C@@H]2[C@@H]1C2(C)C	2356428815	YMAUHVYKJCCITR-NPCUJANDSA-N	292.375	2.657	50	1	CFGF	
CC(=O)O[C@@H]1CC[C@]2(C)C[C@H]3C=C[C@]2(OO3)C1(C)C	195181550	NGYLJCKMMSTHAU-GBOPCIDUSA-N	266.337	2.774	50	1	CFGF	
C=C1[C@@H]2CC[C@@H](C)[C@H]3CC[C@@]4(C)OO[C@@]23[C@H](O[C@@H]1OO)O4	43833464	ZIXBIPFUJKVHBO-MTNRZVOKSA-N	298.335	2.604	50	1	CFGF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1NC(=O)[C@H](C)Cl	587644517	YQSLFUZNKXMNAZ-LURJTMIESA-N	281.699	2.950	50	1	CFGF	
O=C(CCl)C1=C/C(=C\NNc2ccccc2Cl)N=C1	13122528	XCNWJKVNKDTFOW-CSKARUKUSA-N	296.157	2.917	50	3	CFGF	
O=[N+]([O-])c1ccc(C[S@@](=O)CCCCN=C=S)cc1	96922891	KKUGTQOHGGTPBA-LJQANCHMSA-N	298.389	2.727	50	1	CFGF	
O=C1OC(=O)c2cc(-c3nc4ccc(Cl)nc4[nH]3)ccc21	586907890	OJEOTDCCLHMPLQ-UHFFFAOYSA-N	299.673	2.589	50	1	CFGF	
CCCC(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1	101688411	MFBQWDYHZKDFMT-RAXLEYEMSA-N	285.303	2.699	50	1	CFGF	
CO[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3	100843455	SXYIRMFQILZOAM-OJQRFTHYSA-N	298.379	2.841	50	1	CFGF	
CCOP(=S)(OCC)Oc1ccc(N)cc1	896312	XIZOTXGJXSTQDI-UHFFFAOYSA-N	261.283	2.945	50	1	CFGF	in-man
O=CC=Cc1ccc2c(c1)[C@@H](CO)[C@H](c1ccc(O)cc1)O2	2356662984	OXARWFHMBHALJA-AEFFLSMTSA-N	296.322	2.814	50	1	CFGF