smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cccc(/C=N/NC(=O)CSc2nnnn2C)c1	95564233	HHHCEHTXGUCWDB-NTUHNPAUSA-N	290.352	0.761	50	1	CCGF	
CSCC[C@@H]1NC(=O)C(C(C)=NNC(N)=O)=C1O	254048099	VJFSXNWFFCYLDO-LURJTMIESA-N	272.330	0.094	50	1	CCGF	
CC=CC1=C(Cl)[C@H](O)[C@@H](Cl)[C@@]1(O)C(=O)OC	2356392742	NOCLOSXSSSZXNK-QXFUBDJGSA-N	267.108	0.941	50	1	CCGF	
CC(C)(C[C@H](O)C#N)/[N+]([O-])=[N+](\[O-])C(C)(C)C[C@@H](O)C#N	73295669	ZXDZGTSSYWKDLT-DBBMBMBQSA-N	284.316	0.566	50	1	CCGF	
NNC(=O)c1ccc2nc(Cc3cccnc3N)[nH]c2c1	587253884	NHTWQJJNPFSWTG-UHFFFAOYSA-N	282.307	0.734	50	1	CCGF	
Cc1c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)no[n+]1[O-]	169352097	IWNNJNPYZHDHJJ-WUXMJOGZSA-N	291.223	0.289	50	1	CCGF	
CC1(C)CCC(=O)[C@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@H]13	3813500	MJBAYHFPSTXRRG-LIBKGXAOSA-N	278.304	0.999	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3ccc(O)c(O)c3O[C@@H]2C=C1N	101007559	PDRXMIMYYYFFIP-WRWORJQWSA-N	271.276	0.610	50	1	CCGF	
O=C1CC[C@@H](C(=O)N/N=C/c2ccc(Cl)nc2)N1	1911579501	IJKRXNXPKJYOQN-RQTLQMQPSA-N	266.688	0.464	50	1	CCGF	
NNC(=O)N1N=C(c2ccco2)C[C@]1(O)C(F)(F)F	1857654846	APHLMNMEJGNMDA-QMMMGPOBSA-N	278.190	0.524	50	1	CCGF	
CC[C@@H]1C/C(=N\NC(N)=O)[C@H](NNC(N)=O)[C@H](C)C1	26189322	JEZGJNFSDKQEDR-KIYMNBGESA-N	270.337	0.008	50	1	CCGF	
NC(=O)NNC(=O)Cc1ccccc1-c1cccnc1	103173154	QTZXPHDBPPPFRG-UHFFFAOYSA-N	270.292	0.991	50	1	CCGF	
Cc1c(/C=N/NC(=O)c2ccc3c(c2)OCO3)no[n+]1[O-]	73296461	YRRYYAUYYOZCIP-WLRTZDKTSA-N	290.235	0.109	50	1	CCGF	
NNC(=O)c1ccc2nc(-c3cncc(N)c3)[nH]c2c1	587254051	KJCHUBRGIDXVDW-UHFFFAOYSA-N	268.280	0.811	50	1	CCGF	
COC(=O)/C=C1\Nc2cc([N+](=O)[O-])ccc2OC1=O	101370546	LKRBQTLFKWQKMU-YVMONPNESA-N	264.193	0.983	50	1	CCGF	
O=C(O)CCC(=O)NNC(=O)c1cc2ccccc2cn1	205246255	ZZINJDWIFPHERL-UHFFFAOYSA-N	287.275	0.861	50	1	CCGF	
CCOc1ccc2ccccc2c1C(=O)NCB(O)O	169748477	VGXJNGVFESCMME-UHFFFAOYSA-N	273.097	0.980	50	1	CCGF	in-vivo
Cc1c(NC(=O)CCl)cccc1C(=O)NC(N)=O	40834649	BBQCTBNJLWGFKL-UHFFFAOYSA-N	269.688	0.981	50	1	CCGF	
O=C(NCC(=O)N1CCCC1)NN=Cc1ccccc1O	254134799	PBIBOLGYYADBOY-UHFFFAOYSA-N	290.323	0.648	50	1	CCGF	
C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCC1)NC(=O)[C@@H]2CCCl	49048025	XLEUSHFPYGVEBY-PREJHDKISA-N	299.754	0.743	50	1	CCGF	
N=c1ccn(CCC(=O)NN=C2CCCC2)c(O)n1	653795850	WUSLGFHZUNPLDP-UHFFFAOYSA-N	263.301	0.504	50	1	CCGF	
CC(C)C(=O)C1=C(C=O)[C@@H]2CC[C@](C)(O)[C@@H](O)[C@H]2O1	2356434469	SUDADFKUVQZYFC-GZBPVQSJSA-N	268.309	0.585	50	1	CCGF	
N#CC1=C(N)[C@@H]2Cc3cc(O)c(O)cc3O[C@H]2C=C1N	101007514	UZTSTWUBTVHZFN-UHLUBPPHSA-N	271.276	0.610	50	1	CCGF	
Cc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)o1	583620	ZTHNGIXDYKMBMG-QMMMGPOBSA-N	286.247	0.183	50	1	CCGF	
CC#CC#CC=C1O[C@]2(CC[C@H](O)CO2)[C@H](O)[C@@H]1Cl	2356419491	URBRVDONNWPCOF-IGHBBLSQSA-N	282.723	0.763	50	1	CCGF	
O=c1cc(O)c2c([nH]c1=O)C[C@H](Cl)[C@H](Cl)C2	26656588	BEONBUAHQGKBBZ-RITPCOANSA-N	262.092	0.754	50	1	CCGF	
CC(C)(C[C@@H](O)C#N)/[N+]([O-])=[N+](\[O-])C(C)(C)C[C@@H](O)C#N	73295671	ZXDZGTSSYWKDLT-KKLPQOMKSA-N	284.316	0.566	50	1	CCGF	
CNC(=O)NC(=O)c1cccc(NC(=O)CCl)c1	40933523	DYMMEOBCRMNTEN-UHFFFAOYSA-N	269.688	0.933	50	1	CCGF	
O=C(CBr)NCCc1nc2ccnc(O)c2[nH]1	586970503	BWPFOJUUEMIEGK-UHFFFAOYSA-N	299.128	0.717	50	1	CCGF	
N=C(N)NNC(=O)c1cc(O)c2cc(F)ccc2n1	29545160	SRRPSUZJTKOKEV-UHFFFAOYSA-N	263.232	0.207	50	1	CCGF	
O=C(N/N=C/c1cc(O)ccc1O)c1ncccn1	1857550168	OEJGUMCTFZQJFA-VIZOYTHASA-N	258.237	0.652	50	1	CCGF	
N#CC[n+]1ccc(C(=O)NNCC(F)(F)F)cc1	28475106	ZLEMXOIQMAPRJI-UHFFFAOYSA-O	259.211	0.294	50	1	CCGF	
NS(=O)(=O)c1ccc2nc3n(c2c1)N=S=C3Cl	72187331	NERZQZFCTPWAFE-UHFFFAOYSA-N	288.741	0.443	50	1	CCGF	
O=C1C=C/C(=C/NNC(=O)c2ccncc2)C=C1[N+](=O)[O-]	13126889	IKCKBMZMBDBCBS-HJWRWDBZSA-N	286.247	0.499	50	3	CCGF	
O=C1O[C@@H]2[C@H]3C[C@H]([C@H](C(=O)O)[C@@H]13)[C@H]2Br	13099137	YAUZWMLHLWHCLG-ZUHYCWGWSA-N	261.071	0.642	50	1	CCGF	
CC#CC#CC=C1O[C@]2(CC[C@H](O)CO2)[C@@H](O)[C@@H]1Cl	2356419489	URBRVDONNWPCOF-AHLTXXRQSA-N	282.723	0.763	50	1	CCGF	
COCCNC(=O)N/N=C/c1ccc([N+](=O)[O-])o1	34219133	GDQAMQTUFQWNSJ-IZZDOVSWSA-N	256.218	0.467	50	1	CCGF	
O=C(CCl)NCCN1C(=O)C[C@H](c2ccccc2)C1=O	169332894	QRZFRMBILFSSBD-LLVKDONJSA-N	294.738	0.884	50	1	CCGF	
CC(=O)OC[C@@H]1NC(=O)[C@H](Cl)[C@H]1Oc1ccc(O)cc1	2356717750	WOFPPFMSFGKZQN-TUAOUCFPSA-N	299.710	0.809	50	1	CCGF	
CC(=O)O[C@@H]1C=C[C@@]2(CS)OO[C@H]1[C@H]2[C@H](C)O	2356795428	LZXXFLKICXCROS-ROVBVLQOSA-N	260.311	0.484	50	1	CCGF	
COC1=CC=C/C(=C\NNC(=O)c2cnccn2)C1=O	13126461	AHNBMNWYFYCHRJ-VQHVLOKHSA-N	272.264	0.264	50	3	CCGF	
COC(=O)[C@@H]1CCC(C(C#N)=C2CC[C@H](C(=O)OC)N2)=N1	2356725500	HEMMGWQVSFWCAQ-NEPJUHHUSA-N	291.307	0.465	50	1	CCGF	
COC1=C(O)C(=O)[C@](C)(O)[C@H](Br)C1=O	238750061	VSIMGUUCDGEGTQ-HTRCEHHLSA-N	265.059	0.069	50	1	CCGF	
CCOC(=O)[C@]1(C/C(C)=N/NC(N)=O)CC(C)(C)OC1=O	208052	MHNZCEINHSKBOX-LIOBOASVSA-N	299.327	0.696	50	3	CCGF	
O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(B(O)O)c2)c1	653891183	VIDGQBAMWKKSPI-OVCLIPMQSA-N	286.052	0.731	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3cccc(O)c3O[C@H]2C=C1N	101011723	OYEHHURJVKETTN-UFBFGSQYSA-N	255.277	0.904	50	1	CCGF	
COC(=O)[C@H](CCCCNC(=N)CCl)NC(C)=O	95584415	HRCDSWXTTSTBKJ-VIFPVBQESA-N	277.752	0.640	50	1	CCGF	
O=[N+]([O-])c1c(N2CCOCC2)ncn1C[C@@H](O)CCl	40379729	OKKPYUANUBGVEF-QMMMGPOBSA-N	290.707	0.228	50	1	CCGF	
NC(=O)NC(=O)c1cc(NC(=O)CCl)ccc1F	40430619	PPOJFNLMYHWHMH-UHFFFAOYSA-N	273.651	0.812	50	1	CCGF	
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCl)C(=O)O	26179905	CXZGZDAGDBEKAH-UWVGGRQHSA-N	270.716	0.365	50	1	CCGF	
C[C@]12O[C@@]3([C@H]4O[C@H]41)[C@H](C(=O)N1CCO[C@]13C)[C@H]2Cl	103109129	VOVSWGBFCDXZAX-UMEGBAFESA-N	271.700	0.107	50	1	CCGF	
C[C@@]12OC(=O)[C@]1([C@@H](O)C1CC1)NC(=O)[C@@H]2CCCl	103239056	VKEICTONBXTKAQ-OSTYVCCYSA-N	273.716	0.187	50	1	CCGF	
CC(=O)Nc1ccccc1C(F)(F)C(=O)NNC(=N)N	1857639453	XUOOFGGIHJLWOS-UHFFFAOYSA-N	285.254	0.251	50	1	CCGF	
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cccc(F)c1)B(O)O	195498881	PPNNJLVMQVPSOE-STQMWFEESA-N	296.151	0.238	50	1	CCGF	
CC(C)(C)OC(=O)NN(C#N)CC(=O)N1CCOCC1	299832296	FTQLFUOHNOGLNP-UHFFFAOYSA-N	284.316	0.068	50	1	CCGF	
O=C1C[C@]2(O)C=C(Br)C(=O)[C@@H](Cl)[C@H]2N1	2356539130	DGNZOHRSVDINIY-LPBLVHEISA-N	280.505	0.075	50	1	CCGF	
NNC(=O)CC(=O)n1ncc2ccc(Cl)cc2c1=O	587651741	DVPHRCZNQINCFF-UHFFFAOYSA-N	280.671	0.070	50	1	CCGF	
C[C@@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1ccc(F)cc1	221568403	PDSSICZPLARSTA-LLVKDONJSA-N	298.130	0.522	50	1	CCGF	
O=C(NCc1ccncc1)C(=O)N/N=C\c1ccccn1	13151860	CNHJLEFQZCNICO-ZDLGFXPLSA-N	283.291	0.243	50	1	CCGF	
CC(C)[C@@H](NC1CCCCC1)C(=O)N1CCC[C@H]1B(O)O	170068390	XQOKLQVBBMYESS-UONOGXRCSA-N	296.220	0.936	50	1	CCGF	in-vivo
CCCN(C)CC[C@](N)(CCCCB(O)O)C(=O)O	170183250	PZLAQLABOPNYDA-GFCCVEGCSA-N	274.170	0.144	50	1	CCGF	
CC(C)NC(=O)c1cn(C)nc1OS(=O)(=O)CCl	103174664	WRPBFEQGVILTIC-UHFFFAOYSA-N	295.748	0.463	50	1	CCGF	
CO[C@H]1C[C@@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@@H](C)O1	33906233	VRHYBKAJHOTINF-FNCVBFRFSA-N	295.723	0.429	50	1	CCGF	
N#CC1=C(N)N(C(=O)c2cccs2)NC1(C#N)C#N	42922515	ZGJAFIWXEBYKHX-UHFFFAOYSA-N	270.277	0.188	50	1	CCGF	
Nc1cccc(F)c1C(=O)N1CCC[C@H]1B(O)O	1857585913	GMNSHHMCKVNCCR-VIFPVBQESA-N	252.054	0.025	50	1	CCGF	
CC1(C)S[C@@H]2[C@@H](Br)C(=O)N2[C@H]1O	27887383	MMESHHZNVFOBNQ-LFRDXLMFSA-N	252.133	0.762	50	1	CCGF	
OCC1=CC=C(COC[C@H](O)CO)SS1	5834550	XFVJJXDAYMOPKK-SSDOTTSWSA-N	250.341	0.511	50	1	CCGF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C=O)C[C@H](O)[C@@H]12	229766674	CVISOHZWXIVDFN-ZHYSIXPRSA-N	278.304	0.673	50	1	CCGF	
Cc1ccc(/C=N/NC(=O)CSc2nnnn2C)cc1	95562729	OOROXOWREDLAKK-NTUHNPAUSA-N	290.352	0.761	50	1	CCGF	
N[C@@H](CCC(=O)NNc1cccc(F)c1)C(=O)O	1857639892	VMKORKFKUOIZKJ-VIFPVBQESA-N	255.249	0.461	50	1	CCGF	
Cc1ccc(NNC(=O)CC[C@H](N)C(=O)O)c(C)c1	1857759464	AUYYBKVDOUXQSS-JTQLQIEISA-N	265.313	0.939	50	1	CCGF	
N#CC1=C(N)[C@@H]2Cc3ccc(O)c(O)c3O[C@H]2C=C1N	101007553	PDRXMIMYYYFFIP-HQJQHLMTSA-N	271.276	0.610	50	1	CCGF	
COC(=O)C=CC=C(C=O)[C@@H](OC(C)=O)C(C)=O	2356563356	ZDTIBPQJDROEEG-LBPRGKRZSA-N	254.238	0.362	50	1	CCGF	
O=C(N/N=C1/[C@H]2C[C@@H]3[C@H]1[C@@H]3[C@H]2C(=O)O)c1ccncc1	1857599248	MZQIVOLYPUKQFI-LJWWSZFNSA-N	271.276	0.764	50	1	CCGF	
COc1cc(/C=N/NC(=O)[C@@H]2CCC(=O)N2)ccc1O	1911579248	QMTJFYKSLNZZCV-DUJAKZANSA-N	277.280	0.130	50	1	CCGF	
Nc1ccnc2[nH]c(CCNC(=O)CBr)nc12	586971804	ZCOSOJZSGNRBCX-UHFFFAOYSA-N	298.144	0.594	50	1	CCGF	
COC(=O)[C@@H](Cl)c1ccc2c(O)nc(O)nc2n1	587367112	STBKIRDGJKVSNG-LURJTMIESA-N	269.644	0.889	50	1	CCGF	
C[C@@]1(C(=O)O)Cc2cc(O)c(O)cc2[C@@H]2[C@H](Cl)C(=O)N21	1857556959	ZVRMIXXSFYBJQU-CWSCBRNRSA-N	297.694	0.988	50	1	CCGF	
CC#CC#CC=C1O[C@]2(CC[C@H](O)CO2)[C@@H](O)[C@H]1Cl	2356419490	URBRVDONNWPCOF-DOERSZECSA-N	282.723	0.763	50	1	CCGF	
Cc1[nH]cnc1/C=N/NC(=O)CCCCC(=O)NO	95808553	MBVIQCJURUDRLL-MKMNVTDBSA-N	267.289	0.234	50	1	CCGF	
C=CC[C@@]1(C(=O)OC)/C(=C/C=O)O[C@@H]2CC(=O)N21	222280528	WEJZNOFAZVDYFB-ROAZYOPQSA-N	251.238	0.146	50	1	CCGF	
O=C(CCCCC(=O)N/N=C/c1ccc[nH]1)NO	95808547	IQHHCRXCTUYNSZ-MDWZMJQESA-N	252.274	0.531	50	1	CCGF	
CN(C)C(=O)[C@H](Cl)c1ccc2c(O)nc(O)nc2n1	587365072	AQYXBHXOLYUKCN-SSDOTTSWSA-N	282.687	0.804	50	1	CCGF	
O=C1CC[C@@H](C(=O)N/N=C/c2ccccc2[N+](=O)[O-])N1	1911577428	LJRNKDRUZNJZNU-PBJWJZLWSA-N	276.252	0.324	50	1	CCGF	
CCC[C@H](O)[C@H](O)[C@H](Cl)[C@H](O)[C@@H]1C[C@H](C)C(=O)O1	2356746583	FASVNRLSSPXLJO-LSGFFFPISA-N	280.748	0.428	50	1	CCGF	
CO[C@@H]1C[C@@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@@H](C)O1	33877817	VRHYBKAJHOTINF-LURQLKTLSA-N	295.723	0.429	50	1	CCGF	
O=C1O[C@@H]2[C@H]3C[C@H]([C@@H](C(=O)O)[C@@H]13)[C@H]2Br	13099136	YAUZWMLHLWHCLG-YXVPSNDASA-N	261.071	0.642	50	1	CCGF	
[C-]#[N+]C[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	55721539	IGAWFONCMKMKOH-BHNWBGBOSA-N	262.229	0.422	50	1	CCGF	
CO[C@@H]1C2=C(OC(C)(C)CC2=O)[C@H](Cl)[C@H](O)[C@@H]1O	2356415981	DEZSZDHQEFMIGP-UYAYMFIHSA-N	276.716	0.366	50	1	CCGF	
COC(=O)Cc1[nH]nc2c1[C@H](C(C)C)C(C#N)=C(N)O2	4010273	LABZQBLCYMQWOS-SNVBAGLBSA-N	276.296	0.951	50	1	CCGF	
C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12	36378624	CVISOHZWXIVDFN-VXSGYFOSSA-N	278.304	0.673	50	1	CCGF	
Nc1ccc(C(=O)N/N=C/c2ccc3no[n+]([O-])c3c2)cc1	1772578051	AGEIJAJWXRULNO-LZYBPNLTSA-N	297.274	0.807	50	1	CCGF	
O=C(CCCCC(=O)N/N=C/c1cccc(O)c1O)NO	95808358	MEAPAWDLTOBFQI-RIYZIHGNSA-N	295.295	0.614	50	1	CCGF	
O=NN(CCCl)C(=O)N[C@@H]1[C@@H](O)CCC[C@H]1O	253632402	BQIFCAGMUAMYDV-JIGDXULJSA-N	265.697	0.193	50	1	CCGF	investigational
O=C(NN/C=C1\C=CC=CC1=O)C(=O)N1CCCCCC1	15885252	UTRVZACXSOJOQD-VAWYXSNFSA-N	289.335	0.589	50	3	CCGF	
O=C1O[C@@H]2[C@H]3C[C@@H]([C@H](C(=O)O)[C@@H]13)[C@H]2Br	169615863	YAUZWMLHLWHCLG-KLJZZCKASA-N	261.071	0.642	50	1	CCGF	
Cc1c(O)n[nH]c1C(=O)N/N=C/c1ccc(O)cc1O	293272	LTQNVKVWWDZFBF-WLRTZDKTSA-N	276.252	0.599	50	1	CCGF	
COCCNC(=O)c1onc(CCl)c1C(=O)OC	8691315	AITIVDXBZDTZCS-UHFFFAOYSA-N	276.676	0.576	50	3	CCGF	
COC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(C)=O	28763830	BRWQLCOWQJKBHI-NSHDSACASA-N	279.296	0.121	50	1	CCGF	
C[C@@H](CO)[C@]12C=C[C@](C)(OO1)[C@H]1C[C@H](O)[C@H](C)[C@H]1[C@H]2O	64454506	BSJXEHFFZXUDAS-WFTTYWNTSA-N	284.352	0.638	50	1	CCGF	
N[C@@H](CCC(=O)NNc1ccccc1C(=O)O)C(=O)O	6095203	MNKLHFNNZQBTRE-QMMMGPOBSA-N	281.268	0.020	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3ccc(O)cc3O[C@H]2C=C1N	101033750	AUEMOMBYDNEBMB-ZANVPECISA-N	255.277	0.904	50	1	CCGF	
N#CC1=C(N)Oc2nc(O)[nH]c(=O)c2[C@H]1c1ccc[nH]1	583606	JDFXKPWIDOEFHR-SSDOTTSWSA-N	271.236	0.022	50	1	CCGF	
O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1cccc(O)c1	1772590511	LLBDYDQEQRPRJH-OVCLIPMQSA-N	298.258	0.931	50	1	CCGF	
COC(=O)Cc1[nH]nc2c1[C@@H](C(C)C)C(C#N)=C(N)O2	4010272	LABZQBLCYMQWOS-JTQLQIEISA-N	276.296	0.951	50	1	CCGF	
C[C@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1ccc(F)cc1	221568343	PDSSICZPLARSTA-NSHDSACASA-N	298.130	0.522	50	1	CCGF	
C/C(=C\C=O)Oc1ccc(C[C@@H]2NC(=O)CNC2=O)cc1	238732101	DKBNEMKHKSWKHG-PPOCWRSBSA-N	288.303	0.325	50	1	CCGF	
C[C@H]1C[C@H](O)[C@@H](NC(=O)N(CCCl)N=O)[C@H](O)C1	253686297	KFECAZUQVXZGCG-FOVOQCRYSA-N	279.724	0.439	50	1	CCGF	
CC(=O)O[C@H](C)[C@H]1[C@H]2OO[C@@]1(CS)C=C[C@@H]2O	2356791547	IRRMFNNBOISQCO-VQFQEQAESA-N	260.311	0.484	50	1	CCGF	
NNC(=O)c1ccc2[nH]c(/C=C/C=C\C(=O)O)nc2c1	587967920	KHOYUZOYEJMTGJ-TZFCGSKZSA-N	272.264	0.820	50	1	CCGF	
COC(=O)c1ccnc2[nH]c([C@H](N)CCl)nc12	587010504	KYSUUXDDMVWDNY-ZCFIWIBFSA-N	254.677	0.983	50	1	CCGF	
CC(=O)O[C@@H]1[C@@H](Cl)[C@H](O)O[C@H](C)[C@H]1OC(C)=O	29243513	SIPGMPYBMIRXPF-GKKUVZKPSA-N	266.677	0.194	50	1	CCGF	
C/C=N/NC(=O)CN1CCN(Cc2ccccc2)CC1	38788966	USXHSONNNDIRCZ-APQPDGGLSA-N	274.368	0.926	50	1	CCGF	
CCC[C@H](O)[C@H](Cl)[C@H](O)[C@H](O)[C@H]1C[C@@H](C)C(=O)O1	2356326534	XIQUQANJOXTRNR-JXVKQMKBSA-N	280.748	0.428	50	1	CCGF	
CC1C[C@@H](O)C(NC(=O)N(CCCl)N=O)[C@H](O)C1	17064048	KFECAZUQVXZGCG-OMRMXDSLSA-N	279.724	0.439	50	1	CCGF	
OB(O)c1cccc(Cn2cc(Cc3ccccc3)nn2)c1	1857752884	YCXBICDYFYJAIM-UHFFFAOYSA-N	293.135	0.597	50	1	CCGF	
N=c1nc(O)c2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2[nH]1	586905924	GLCNNHNNLHPBIU-UHFFFAOYSA-N	297.230	0.449	50	1	CCGF	
N#CC1=C(N)[C@@H]2Cc3cc(O)c(O)cc3O[C@@H]2C=C1N	101007512	UZTSTWUBTVHZFN-FUXBKTLASA-N	271.276	0.610	50	1	CCGF	
C[C@@H]1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)C[C@@H](O)[C@@H]12	2356575288	HOSMFPQDFZLVEZ-KQURDKLPSA-N	280.320	0.753	50	1	CCGF	
CC(=O)C1=C(O)/C(=C(\C)N2CCOCC2)C(=O)OC1=O	169320199	MVEXOBZMZQOYCT-CLFYSBASSA-N	281.264	0.077	50	1	CCGF	
C[C@@H]1CC[C@H]2[C@H](O)[C@H](O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@@]23OO4	43279064	CKUSGFVLWRBEOJ-AZLQIUJGSA-N	286.324	0.912	50	1	CCGF	
O=C(N/N=C/[c-]1cc([N+](=O)[O-])ccc1=O)c1ccncc1	169690056	VYTCQSIFMQGWBG-OVCLIPMQSA-N	285.239	0.833	50	1	CCGF	
[C-]#[N+]C[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	55706870	NRUVIUMKFMNFFI-HLTSFMKQSA-N	276.256	0.731	50	1	CCGF	
N#C/C(=C\c1ccc(CP(=O)(O)O)cc1)C(N)=O	1622587	HVEKPXDPQFYBTR-BJMVGYQFSA-N	266.193	0.757	50	1	CCGF	
CO/N=C(\C#N)C(=O)NC1=NO[C@@](C)(CCl)C1	103180511	LKXISKXRCZYQGA-UWZPUTRXSA-N	258.665	0.360	50	1	CCGF	
N#CC1=C(N)N(C(=O)c2ccccc2)NC1(C#N)C#N	43060281	YBSGWTYNPAXUQQ-UHFFFAOYSA-N	264.248	0.127	50	1	CCGF	
N=c1ccc(Cc2nc3ccc(C(=O)NN)cc3[nH]2)c[nH]1	587255084	XOYUTBNQVHRLTN-UHFFFAOYSA-N	282.307	0.565	50	1	CCGF	
COCCNC(=O)/C(C#N)=C1\N=C(N)c2ccccc21	3301013	BNOXWUGLSGXYDP-QXMHVHEDSA-N	270.292	0.403	50	3	CCGF	
COC(=O)CCC[C@@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C=O	33820419	GMLSPPGVFGIUKF-HLBZEPPJSA-N	254.282	0.651	50	1	CCGF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@](C)(O)[C@@H]1CC=C(C=O)[C@H]21	39127995	LGOSJDGOERDZHU-YZDFOLFKSA-N	278.304	0.361	50	1	CCGF	
CC1=C/C(=C\NNC(=O)CN2CCCC2)C(=O)C=C1	13123029	BIIPUUUXCPCLOS-FMIVXFBMSA-N	261.325	0.672	50	3	CCGF	
C[C@@H](I)[C@H]1OC[C@H](CO)O1	344	LTINPJMVDKPJJI-SRQIZXRXSA-N	258.055	0.544	50	1	CCGF	in-man
NC(=O)NC(=O)c1cccc(NC(=O)CCl)c1	1657725	LITSAODXEQICGH-UHFFFAOYSA-N	255.661	0.672	50	1	CCGF	
NNC(=O)CSc1nccc(-c2ccncc2)n1	2548587	NGBBFTKUVXYFDA-UHFFFAOYSA-N	261.310	0.621	50	1	CCGF	
N#CC1=C(N)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccccc1	4998533	MWEIRBYUVPKOKA-VIFPVBQESA-N	281.275	0.314	50	1	CCGF	
NNC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F	145304925	APKVNAZTPIYQDZ-JTQLQIEISA-N	288.229	0.931	50	1	CCGF	
C[C@@H]1[C@]2(O)C[C@@]34CC(=O)OO[C@@]1(C)[C@@]3(O2)[C@@H](O)C[C@H]4C	2356420839	OZJXUDUREQNCKU-QTNSAUBGSA-N	284.308	0.508	50	1	CCGF	
Cc1[nH]cnc1C(=O)N/N=C/c1ccc2no[n+]([O-])c2c1	73295973	CNVBOYMHCAHYQA-PJQLUOCWSA-N	286.251	0.257	50	1	CCGF	
COCCNC(=O)N/N=C/c1ccc([N+](=O)[O-])s1	34460331	APVGUTVJHVHCDD-IZZDOVSWSA-N	272.286	0.936	50	1	CCGF	
N[C@@H](CCC(=O)NNc1cccc(O)c1)C(=O)O	58494589	QWOYPEOOXLREKN-VIFPVBQESA-N	253.258	0.027	50	1	CCGF	
COc1cncc(N)c1-c1nc2cc(C(=O)NN)ccc2[nH]1	587254719	WFTAFQCHKILIFC-UHFFFAOYSA-N	298.306	0.819	50	1	CCGF	
CCC[C@H](O)[C@H](Cl)[C@H](O)[C@H](O)[C@H]1C[C@H](C)C(=O)O1	2356326531	XIQUQANJOXTRNR-IMHINIOTSA-N	280.748	0.428	50	1	CCGF	
O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1cccnc1	73298749	CINDKANQFMHQKV-VIZOYTHASA-N	283.247	0.620	50	1	CCGF	
NC(=O)NC(=O)Cc1cccc(NC(=O)CCl)c1	40829093	RUWSFBUYSJNKOW-UHFFFAOYSA-N	269.688	0.601	50	1	CCGF	
O=C(CBr)NCCc1nc2cnncc2[nH]1	586971357	RBHZIJYISOVMLK-UHFFFAOYSA-N	284.117	0.407	50	1	CCGF	
Cc1[nH]nc(O)c1[C@@H](NNC(N)=O)c1ccc(O)cc1	1857644644	QVFBERFUONKPDR-JTQLQIEISA-N	277.284	0.392	50	1	CCGF	
CO[C@H]1C2=C(OC(C)(C)CC2=O)[C@H](Cl)[C@H](O)[C@H]1O	238771405	DEZSZDHQEFMIGP-LOKLDPHHSA-N	276.716	0.366	50	1	CCGF	
CC(=O)OC[C@@H]1NC(=O)[C@@H](Cl)[C@@H]1Oc1ccc(O)cc1	2356717746	WOFPPFMSFGKZQN-SDDRHHMPSA-N	299.710	0.809	50	1	CCGF	
N[C@H](CCC(=O)NNc1ccc(C=O)cc1)C(=O)O	13308937	OLPOUQMVOMXOGV-SNVBAGLBSA-N	265.269	0.134	50	1	CCGF	endogenous,in-man
N=c1nc(O)c2nc(/C=C\CBr)[nH]c2[nH]1	586973350	IEGBNALEYUIFCS-UPHRSURJSA-N	270.090	0.879	50	1	CCGF	
CC(C)=CC(=O)NC1=CC(=O)[C@]2(C)[C@H](O)[C@@H](Cl)[C@H](C)N12	40866947	XSOZVHIZNODJTJ-VGSLSFOHSA-N	298.770	0.924	50	1	CCGF	
COC(=O)[C@H](Cl)c1ccc2c(O)nc(O)nc2n1	587367113	STBKIRDGJKVSNG-ZCFIWIBFSA-N	269.644	0.889	50	1	CCGF	
C[Si]1(C)OB(O)c2cccc(Br)c21	1857570151	QEIKCZPWQAJLLQ-UHFFFAOYSA-N	256.968	0.579	50	1	CCGF	
N[C@@H](CCC(=O)NNc1ccc(O)cc1)C(=O)O	15261153	VTLSTMWXSWSSAT-VIFPVBQESA-N	253.258	0.027	50	1	CCGF	
CC(C)C(=O)C1=C(C=O)[C@@H]2CC[C@](C)(O)[C@@H](O)[C@@H]2O1	2356434471	SUDADFKUVQZYFC-ISTUKMMPSA-N	268.309	0.585	50	1	CCGF	
COC(=O)[C@@]12C[C@@H](c3ccccc31)[C@@H]1C(=O)OC(=O)[C@H]12	299815034	BHFQMBLZJCNYDH-KNSQEALPSA-N	272.256	0.914	50	1	CCGF	
COC(=O)[C@H]1CCC(C(C#N)=C2CC[C@H](C(=O)OC)N2)=N1	2356725502	HEMMGWQVSFWCAQ-VXGBXAGGSA-N	291.307	0.465	50	1	CCGF	
CC(=O)O[C@@H]1[C@@H]2C(=O)OC(=O)[C@H]2[C@H]2CCC[C@]23O[C@H]13	299847088	WZSJQZZTACNZPV-MPOOLFHMSA-N	266.249	0.185	50	1	CCGF	
Cc1cnc2c(c1)C(=O)[C@H]1N=CC=C(C=O)[C@@H]1C2=O	1857545515	NJVRPHUWIHPODD-JQWIXIFHSA-N	254.245	0.964	50	1	CCGF	
O=NN(CCCl)C(=O)N[C@H](CCC(=O)O)C(=O)O	5828401	AJQMCEMSWCGRRN-RXMQYKEDSA-N	281.652	0.236	50	1	CCGF	
N#C/C(=C\c1ccc([C@H](O)P(=O)(O)O)cc1)C(N)=O	1622590	SMADCEBBMDVFEP-FZPLPXEFSA-N	282.192	0.247	50	1	CCGF	
COc1ccc(C[C@@H](NC(=O)[C@H](C)CS)B(O)O)cc1	1857534049	PQADIRATANJZTA-BXKDBHETSA-N	297.185	0.300	50	1	CCGF	
O=P(O)(O)c1cccc([C@@H](Cl)P(=O)(O)O)c1	27560094	OHIJOFJUQRIKKP-ZETCQYMHSA-N	286.544	0.905	50	1	CCGF	
O=C1Cc2cc3c(O)nc(O)nc3nc2[C@@H]1Br	587367197	UVMYPLIQDKSWTD-ZCFIWIBFSA-N	296.080	0.997	50	1	CCGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2ccncc2)C(=O)OC1=O	169336589	BSQXNYAUFKBCMC-PKNBQFBNSA-N	290.231	0.748	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3cccc(O)c3O[C@@H]2C=C1N	101011722	OYEHHURJVKETTN-QPUJVOFHSA-N	255.277	0.904	50	1	CCGF	
Cc1cc(C(=O)NN/C=C2/C=CC(=O)C([N+](=O)[O-])=C2)n[nH]1	13126670	UBDVMDCZJSHFIR-VURMDHGXSA-N	289.251	0.136	50	3	CCGF	
CCOC(=O)C1=C(C)NC(=O)N(P(N)(N)=O)[C@@H]1C	84724132	KZCDQZBZGDPDEK-ZCFIWIBFSA-N	276.233	0.263	50	1	CCGF	
CC1(C)C[C@H]2[C@](O)(C=C(C=O)[C@]34C[C@]23C(=O)O[C@@H]4O)C1	85892011	MRWMQWQOEBHSJT-ZOBYWKAUSA-N	278.304	0.544	50	1	CCGF	
ClCCC[Si]12OCCN(CCO1)CCO2	195516944	ZWMZODRUDVNBOM-UHFFFAOYSA-N	251.786	0.933	50	1	CCGF	
C[C@H](CS)C(=O)N[C@H](B(O)O)c1ccccc1	1857567647	JSHOMWZZXGBSLY-SCZZXKLOSA-N	253.132	0.422	50	1	CCGF	
NNC(=O)CCCCCNC(=O)c1ccccc1N	1772575111	JEZQFZRKKUMACL-UHFFFAOYSA-N	264.329	0.549	50	1	CCGF	
CSS[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	40390869	WIMORVSWODYPCV-BKPPORCPSA-N	290.366	0.196	50	1	CCGF	
CO[C@@H](CI)c1c[nH]c(=O)[nH]c1=O	58569144	YYMAGHJREZIWFB-YFKPBYRVSA-N	296.064	0.186	50	1	CCGF	
CC1=C(C(=O)NN)[C@H](c2ccc(C)cc2)NC(=O)N1C	957719080	UDSZMHMCLUMNTE-LBPRGKRZSA-N	274.324	0.955	50	1	CCGF	
N[C@@](CCCCB(O)O)(CNCc1ccccc1)C(=O)O	170185191	OCDINCIRGDZVBF-AWEZNQCLSA-N	294.160	0.201	50	1	CCGF	
O=C1C[C@]2(O)C=C(Br)C(=O)[C@H](Cl)[C@@H]2N1	140190537	DGNZOHRSVDINIY-APQOSEDMSA-N	280.505	0.075	50	1	CCGF	
N[C@@](CCCCB(O)O)(Cc1ccccc1)C(=O)O	170185229	JOGQQRRSKJIXDS-ZDUSSCGKSA-N	265.118	0.654	50	1	CCGF	
N#CC1=C(N)[C@@H]2Cc3ccc(O)c(O)c3O[C@@H]2C=C1N	101007557	PDRXMIMYYYFFIP-RDDDGLTNSA-N	271.276	0.610	50	1	CCGF	
NNC(=O)c1cnn(-c2ccc(F)cc2F)c1N	101347196	LUIYHITWAYTEFW-UHFFFAOYSA-N	253.212	0.336	50	1	CCGF	
O=C(NO)c1cccc(C(=O)N/N=C/c2cccnc2)c1	95808590	FWAOOZAWFHZRHX-CXUHLZMHSA-N	284.275	0.965	50	1	CCGF	
C[C@@]1(c2ccco2)NC(=O)N(C(=O)CCl)C1=O	169315465	KJNIGJPFJUNJIX-JTQLQIEISA-N	256.645	0.812	50	1	CCGF	
NC1=Nc2ncn(CC#CCCl)c2[C@@H](Cl)N1	27426336	CCIQKHVFDNXBBN-ZETCQYMHSA-N	258.112	0.912	50	1	CCGF	
NC(=O)c1ccc2c(=O)n(CCCl)nnc2c1	29312905	IPDWROGGZCXJLX-UHFFFAOYSA-N	252.661	0.129	50	1	CCGF	
OB(O)[C@@H]1CCCN1C(=S)CNCc1ccccc1	169954428	XHTBTGDRWXEWRI-LBPRGKRZSA-N	278.186	0.580	50	1	CCGF	
C[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)B(O)O	1857555472	FYDJFEUAPCQUQY-KOLCDFICSA-N	267.159	0.292	50	1	CCGF	
N=c1[nH]cc2nc(-c3ccc4c(c3)C(=O)OC4=O)nc-2[nH]1	586906752	PSJMYFFXJVKBGE-UHFFFAOYSA-N	281.231	0.695	50	1	CCGF	
Cn1c(=O)c2c(ncn2CCCCCl)n(C)c1=O	13473620	KQPGPPWKOYOFAY-UHFFFAOYSA-N	270.720	0.453	50	1	CCGF	
NNC(=O)c1ccc2nc([C@@H](O)c3cccc(O)c3)[nH]c2c1	586893179	UMMFDWPQZJEFPK-ZDUSSCGKSA-N	298.302	0.954	50	1	CCGF	
NNC(=O)c1nnn(Cc2ccccc2Cl)c1N	957591881	VSARLBYUHKOXEE-UHFFFAOYSA-N	266.692	0.166	50	1	CCGF	
NC(=O)NN/C=C1\C=C(Br)C=CC1=O	13122080	QNTRQZJSAPADCQ-SNAWJCMRSA-N	258.075	0.461	50	3	CCGF	
CC1C[C@H](O)C(NC(=O)N(CCCl)N=O)[C@@H](O)C1	17064046	KFECAZUQVXZGCG-QXNPHUFVSA-N	279.724	0.439	50	1	CCGF	
CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(C(=O)NN)cc2[nH]1	587235351	NYMLIHAQDQWTLV-HTQZYQBOSA-N	273.296	0.016	50	1	CCGF	
N=c1[nH]ccc2nc(CCNC(=O)CBr)[nH]c12	586971432	SEAWDHOWYZNWSN-UHFFFAOYSA-N	298.144	0.424	50	1	CCGF	
Cc1nonc1C(=O)N/N=C/c1ccc(O)c(O)c1	370041	VDMQGTBBADQMCO-LFYBBSHMSA-N	262.225	0.553	50	1	CCGF	
CC[C@@H]1C/C(=N\NC(N)=O)[C@H](NNC(N)=O)[C@@H](C)C1	26189329	JEZGJNFSDKQEDR-NAUIGMFYSA-N	270.337	0.008	50	1	CCGF	
COC(=O)NN/C=C1/C=C(OC)C(=O)C([N+](=O)[O-])=C1	15973715	ANZNAZZUODWGOZ-AATRIKPKSA-N	269.213	0.005	50	3	CCGF	
NC(=O)[C@@H]1CCCN(/[N+]([O-])=N/OCCBr)C1	95784779	LCRMDWHEUQTDRV-NJNPKNAVSA-N	295.137	0.388	50	1	CCGF	
CC(=O)O[C@@H]1[C@@H]2C(=O)OC(=O)[C@@H]2[C@H]2CCC[C@]23O[C@H]13	299847086	WZSJQZZTACNZPV-IPNBCHBDSA-N	266.249	0.185	50	1	CCGF	
CC(C)(C)NC[C@@H](O)c1ccc(O)c(C(=O)NN)c1	27741639	LMUDWMSPVVKRGO-LLVKDONJSA-N	267.329	0.417	50	1	CCGF	
CC[N+]1(CC(=O)c2cc(B(O)O)ccc2Cl)CC1	957558469	MFKPJZZOHMTMQV-UHFFFAOYSA-N	268.529	0.053	50	1	CCGF	
NNC(=O)CN1Cc2c(Cl)cccc2NC1=O	13530582	CLSKNQOZQLOMML-UHFFFAOYSA-N	254.677	0.677	50	1	CCGF	
CN(C)CCNC(=O)NNC(=O)Nc1ccccc1	28948556	IBBBGLYPANDWCC-UHFFFAOYSA-N	265.317	0.584	50	1	CCGF	
CC(C)(NC(=O)CCl)c1nc2c(N)ncnc2[nH]1	587009441	FWOKUMMNQFLKTC-UHFFFAOYSA-N	268.708	0.525	50	1	CCGF	
NNC(=O)c1ccc2nc([C@H]3CSCC(=O)N3)[nH]c2c1	587044456	XHKMACQEFDHDJW-SECBINFHSA-N	291.336	0.071	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2C=C1N	101033684	UEWISDVWRQYROI-ISVAXAHUSA-N	271.276	0.610	50	1	CCGF	
O=C(OC[C@]1(O)[C@H](Cl)C=C[C@H](O)[C@H]1O)c1ccccc1	1857577640	GTUVBNMTZBOERD-SFTQSGBHSA-N	298.722	0.474	50	1	CCGF	
CCSC(=O)c1ncn2c(=O)n(CCCl)nnc12	28771403	KARXHQCNHYSKTC-UHFFFAOYSA-N	287.732	0.418	50	1	CCGF	
O=S(=O)(CCCCN=C=S)CCN1CCOCC1	1857578146	HFXPCMWQVASRJS-UHFFFAOYSA-N	292.426	0.616	50	1	CCGF	
NC(=O)NN=C(Cn1cncn1)c1ccc(F)cc1F	1772639039	XPJVCQJRSXIWHQ-UHFFFAOYSA-N	280.238	0.629	50	1	CCGF	
NN(CC(=O)O)C(=O)CCC(=O)OCc1ccccc1	58650027	SRDUWAQDKBDRDT-UHFFFAOYSA-N	280.280	0.297	50	1	CCGF	in-vitro
N#C/C(=C\N1CCN(C(=O)c2ccco2)C1=S)C(N)=O	40900830	RBYJODBJASYLSV-BQYQJAHWSA-N	290.304	0.215	50	1	CCGF	
O=C(N/N=C1/[C@H]2C[C@@H]3[C@@H]1[C@@H]3[C@H]2CO)c1ccncc1	1857592941	MSERSBKQYONSAE-LZYDBXJWSA-N	257.293	0.672	50	1	CCGF	
CC[C@@H](C(N)=O)N1C[C@H](CBr)CC1=O	13559077	JYEMBFRGGJXHBH-BQBZGAKWSA-N	263.135	0.494	50	1	CCGF	
Cc1nnsc1C1=NN[C@@H]2SC(CCl)=NN12	103216872	NJXZCCISKDQYAV-ZETCQYMHSA-N	274.762	0.996	50	1	CCGF	
CC(C)(C)NC[C@H](O)c1ccc(O)c(C(=O)NN)c1	27741647	LMUDWMSPVVKRGO-NSHDSACASA-N	267.329	0.417	50	1	CCGF	
Cc1cnc2c(c1)C(=O)[C@@H]1N=CC=C(C=O)[C@H]1C2=O	1857545517	NJVRPHUWIHPODD-ZYHUDNBSSA-N	254.245	0.964	50	1	CCGF	
COC(=O)C(=O)[C@@H](Cl)c1ccc2c(O)nc(O)nc2n1	587365748	GWTHAILGULOTDZ-LURJTMIESA-N	297.654	0.458	50	1	CCGF	
CC(=O)O[C@@H]1[C@H](Cl)[C@H](O)O[C@@H](C)[C@H]1OC(C)=O	29243492	SIPGMPYBMIRXPF-KKVOSJDNSA-N	266.677	0.194	50	1	CCGF	
CO[C@@H]1[C@H]2C[C@@H](O)CC[C@H]2[C@H](C(=O)OCCl)C[C@H]1O	96908863	WQYCZHGVAMMJAK-NCKSRDSBSA-N	292.759	0.899	50	1	CCGF	
COc1cc(/C=C/C=O)ccc1OC(CO)CO	238754304	WBHVJYRXIMGFCQ-NSCUHMNNSA-N	252.266	0.639	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3cc(N)ccc3O[C@@H]2C=C1N	101006932	YJUOGABXERKPFO-TVQRCGJNSA-N	254.293	0.781	50	1	CCGF	
CC=CC1=C(Cl)[C@H](O)[C@H](Cl)[C@]1(O)C(=O)O	2356788896	CQCJNRAGFPJOFU-ZKWXMUAHSA-N	253.081	0.853	50	1	CCGF	
C[C@H](NNC(=O)c1ccc[n+]([BH2-]C#N)c1)c1ccccc1	299844938	VQFUBYDPGHLGIU-LBPRGKRZSA-N	280.140	0.383	50	1	CCGF	
O=C1Cc2cc3c(O)nc(O)nc3nc2[C@H]1Br	587367180	UVMYPLIQDKSWTD-LURJTMIESA-N	296.080	0.997	50	1	CCGF	
C[C@@H]1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)C[C@H](O)[C@H]12	2356575291	HOSMFPQDFZLVEZ-WTDIUWLJSA-N	280.320	0.753	50	1	CCGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC/C=C/C#N	40464949	FJVOYZLNEMKBDO-GJBLVYBDSA-N	271.320	0.930	50	1	CCGF	
O=C(CBr)NCCc1nc2ncc[nH]c-2n1	586970582	CSHZMAOBWUJTQI-UHFFFAOYSA-N	284.117	0.358	50	1	CCGF	
O=C(Cc1ccc(O)cc1)N/N=C1\C(=O)Nc2ncccc21	72179054	JMJGLDQFCIQLGO-UHFFFAOYSA-N	296.286	0.802	50	1	CCGF	
O=C(N/N=C/c1ccc(O)cc1O)c1ncccn1	1857580145	AMODWOLZELYXKF-VIZOYTHASA-N	258.237	0.652	50	1	CCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C=O)=CCC[C@@]1(C)O[C@H]21	2356546258	FTVFIDZKMCRXFP-WPLOAARJSA-N	278.304	0.912	50	1	CCGF	
NNC(=O)N1N=C(c2cccs2)C[C@@]1(O)C(F)(F)F	1857770325	PPCNZNPBGSYWNM-MRVPVSSYSA-N	294.258	0.992	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3cc(O)c(O)cc3O[C@@H]2C=C1N	101007515	UZTSTWUBTVHZFN-WPPNPWJKSA-N	271.276	0.610	50	1	CCGF	
Cc1ncc(CO)c(/C=N/NC(=O)c2ccccn2)c1O	6901666	PXRIJRBZHOIBNT-REZTVBANSA-N	286.291	0.747	50	1	CCGF	
CCOC(=O)CNC=C(C=NNC(N)=O)c1ccccc1	2356856162	RXXUJYDJGLAZBF-UHFFFAOYSA-N	290.323	0.834	50	1	CCGF	
O=C1C=CC=C/C1=C1\NN(CCCl)C(=O)CO1	104001881	ZJFOILWYIOHIKX-FLIBITNWSA-N	254.673	0.495	50	3	CCGF	
CCC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CCCN=C=S	50443861	LUEUOZWOQGLQKJ-ZRUFSTJUSA-N	263.359	0.113	50	1	CCGF	
C[C@H](Cl)C(=O)NCc1ccc2c(O)nc(O)nc2n1	587366732	PUTLAXKOUCKVBR-YFKPBYRVSA-N	282.687	0.680	50	1	CCGF	
[C-]#[N+]C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	55706871	NRUVIUMKFMNFFI-IWSPIJDZSA-N	276.256	0.731	50	1	CCGF	
CN(C)c1c(N(C)CCCN=C=S)c(=O)c1=O	213550762	APOWODFEIYMQEK-UHFFFAOYSA-N	253.327	0.278	50	1	CCGF	
O=C1CC[C@@H](C(=O)N/N=C/CCc2ccccc2)N1	1911585758	PHPDPMMBQVEHTM-XBUHWIKASA-N	259.309	1.000	50	1	CCGF	
COC(=O)[C@@]12C[C@@H](c3ccccc31)[C@@H]1C(=O)OC(=O)[C@@H]12	299815031	BHFQMBLZJCNYDH-CNXMPWRQSA-N	272.256	0.914	50	1	CCGF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNC(=O)c1ccncc1	13130776	GATFYRAHQCPOOA-CSKARUKUSA-N	286.247	0.499	50	3	CCGF	
CC(C)(NC(=O)CCl)c1nc2cncnc2[nH]1	587009960	XZUMZPYSEVJXAJ-UHFFFAOYSA-N	253.693	0.943	50	1	CCGF	
O=C(NN=C[C@@H]1[C@@H](O)C[C@H]2OCC[C@H]21)c1ccncc1	1857596809	VEXLRMHYQNXVPR-ZDEQEGDKSA-N	275.308	0.583	50	1	CCGF	
Cc1ccc(C(=O)NC(N)=O)cc1NC(=O)CCl	40829085	QGQUBPPFJGXPLP-UHFFFAOYSA-N	269.688	0.981	50	1	CCGF	
O=C(CCBr)Nc1ccc2c(c1)B(O)OC2	1911575021	QCXSAXYGOXICER-UHFFFAOYSA-N	283.918	0.628	50	1	CCGF	
NNC(=O)c1ccc2[nH]c(-c3ncc(N)cn3)nc2c1	587252889	ROZIPPLDUKBHRG-UHFFFAOYSA-N	269.268	0.206	50	1	CCGF	
CC(=NNC(N)=O)c1c(O)n(C)c2ccccc2c1=O	2356814113	BXTVAFSVNSULFL-UHFFFAOYSA-N	274.280	0.636	50	1	CCGF	
COC(=O)[C@@]12C[C@@H](c3ccccc31)[C@H]1C(=O)OC(=O)[C@H]12	299815032	BHFQMBLZJCNYDH-IGRCHAIXSA-N	272.256	0.914	50	1	CCGF	
N#Cc1nc2nc(CBr)[nH]c2nc1C#N	586972281	LHMIFDVSYHEYGW-UHFFFAOYSA-N	263.058	0.991	50	1	CCGF	
C[C@@H]1CC[C@@H]2[C@H](O)[C@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	43279066	CKUSGFVLWRBEOJ-LZUQCMGVSA-N	286.324	0.912	50	1	CCGF	
NC(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1	201286898	FENQBUSSSWWVGH-DJKKODMXSA-N	297.318	0.743	50	1	CCGF	
O=C(NN/C=C1\C=CC=CC1=O)C(=O)Nc1ccccn1	13124310	XWGOUOLYGOQDNC-MDZDMXLPSA-N	284.275	0.220	50	3	CCGF	
C[C@@H](I)[C@@H]1OC[C@@H](CO)O1	4213453	LTINPJMVDKPJJI-HSUXUTPPSA-N	258.055	0.544	50	1	CCGF	in-man
O=[P@@]1(N(CCCl)CCCl)NC[C@@H](O)CO1	1566174	ABKIRZLNZHUENW-MLXNANBUSA-N	277.088	0.855	50	1	CCGF	
N[C@H](CCl)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587011564	SOHCPHQGKMCDGA-ZCFIWIBFSA-N	274.733	0.449	50	1	CCGF	
COC(=O)CCCCNC(=O)CI	169348022	HNOXSODSZOIVDI-UHFFFAOYSA-N	299.108	0.881	50	1	CCGF	
O=C(NNCc1ccc(O)c(O)c1O)c1ccc(O)cc1	1772609231	XHZRUJAPZDHHAD-UHFFFAOYSA-N	290.275	0.944	50	1	CCGF	
C[C@H](N)C(=O)NNc1nncc(-c2ccc(Cl)cc2)n1	1996197	RCASGXDVXQTXSK-ZETCQYMHSA-N	292.730	0.982	50	1	CCGF	
CO[C@H](CI)c1c[nH]c(=O)[nH]c1=O	64348932	YYMAGHJREZIWFB-RXMQYKEDSA-N	296.064	0.186	50	1	CCGF	
CCOC(=O)N/N=C(/C)c1ccc(O)c(C(N)=O)c1	3908883	SGVKPXFAZKOYEZ-AUWJEWJLSA-N	265.269	0.961	50	1	CCGF	
C[C@@H]1O[C@H](Oc2ccc(C=CC#N)cc2)[C@H](O)[C@H](O)[C@@H]1O	2356661587	HHRFWKLBYKKKMP-JZLHEVAFSA-N	291.303	0.430	50	1	CCGF	
O=[S@](CCCCN=C=S)CCN1CCOCC1	1857559987	WTWQBORDDKOZCR-QGZVFWFLSA-N	276.427	0.950	50	1	CCGF	
C[C@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1ccccc1	221566838	GUAGVNATBKHSJL-LBPRGKRZSA-N	280.140	0.383	50	1	CCGF	
O=NN(CCCl)C(=O)N[C@H]1CCS(=O)(=O)C1	5047721	DGYLUCGVNBSPCO-LURJTMIESA-N	269.710	0.105	50	1	CCGF	
O=[P@]1(N(CCCl)CCCl)NC[C@@H](O)CO1	1566175	ABKIRZLNZHUENW-KWKYVRJSSA-N	277.088	0.855	50	1	CCGF	
N[C@H](CCl)c1nc2ccc(-n3cnnn3)cc2[nH]1	587010107	GJGRQOJLSDBYND-SSDOTTSWSA-N	263.692	0.777	50	1	CCGF	
C[C@@H]1C(=O)NN=C1C(=O)N/N=C/c1cccs1	101853977	BQHSHNVMKKDPPB-KJEDMFHHSA-N	250.283	0.320	50	3	CCGF	
O=C(CNC1CCCCCCC1)N1CCC[C@H]1B(O)O	170068376	CDYUFFXWJNHDCH-ZDUSSCGKSA-N	282.193	0.692	50	1	CCGF	
C=C(C=O)[C@H]1C(=O)C[C@@H](C)[C@@H]2[C@H](O)CC(C(=O)O)=C[C@@H]12	14448758	HOMBCMTVOCZMMX-WUTMKBSZSA-N	278.304	0.975	50	1	CCGF	
CC(C)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O	34429777	ISOLNHGTJDCQNQ-OSTYVCCYSA-N	275.732	0.433	50	1	CCGF	
Nc1ncnc2[nH]c(-c3ccc4c(c3)C(=O)OC4=O)nc12	586906298	KVJZTNUMLNCINY-UHFFFAOYSA-N	281.231	0.913	50	1	CCGF	
COC(=O)C=CC=C(C=O)[C@H](OC(C)=O)C(C)=O	2356563355	ZDTIBPQJDROEEG-GFCCVEGCSA-N	254.238	0.362	50	1	CCGF	
O=C(CBr)NCCc1nc2cncnc2[nH]1	586971500	SZQAXUQBPKUSMP-UHFFFAOYSA-N	284.117	0.407	50	1	CCGF	
OB(O)c1cccc(Cn2cc(-c3cccs3)nn2)c1	1857637345	HLRHXZBNOBBRBM-UHFFFAOYSA-N	285.137	0.735	50	1	CCGF	
COC(=O)[C@@H]1CCC(=C(C#N)C2=N[C@@H](C(=O)OC)CC2)N1	2356725501	HEMMGWQVSFWCAQ-NWDGAFQWSA-N	291.307	0.465	50	1	CCGF	
CCCCNC(=O)NNCc1ccc2no[n+]([O-])c2c1	29566965	YROLDHAENLTKQT-UHFFFAOYSA-N	279.300	0.565	50	1	CCGF	
O=NN(CCCl)C(=O)NCC(=O)NCCCl	28233008	JYYZSMMYVQAHBX-UHFFFAOYSA-N	271.104	0.273	50	1	CCGF	
CC#CC#CC=C1O[C@]2(CC[C@H](O)CO2)[C@H](O)[C@H]1Cl	2356419492	URBRVDONNWPCOF-SCUASFONSA-N	282.723	0.763	50	1	CCGF	
C=CC[C@@](C)(N)c1nc2ccc(C(=O)NN)cc2[nH]1	587257686	JOMHPLYISONZSQ-CYBMUJFWSA-N	259.313	0.916	50	1	CCGF	
CO[C@H]1[C@H](O)C[C@@H](C(=O)OCCl)[C@H]2CC[C@H](O)C[C@H]21	6403091	WQYCZHGVAMMJAK-WGWHJZDNSA-N	292.759	0.899	50	1	CCGF	
N#C/C(=C\c1ccc(N2CCNCC2)cc1)C(N)=O	73199006	RIFOIURDJRJYJW-FMIVXFBMSA-N	256.309	0.488	50	1	CCGF	
C[C@H](NC(=O)N(CCCl)N=O)C(=O)NCCCl	28233897	BTKYITOAHPGRQV-LURJTMIESA-N	285.131	0.662	50	1	CCGF	
CCN(CC)c1ccc(NC(=O)CC(=O)NN)cc1	299828350	QWXZGIKDFPTPGT-UHFFFAOYSA-N	264.329	0.851	50	1	CCGF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(C(=O)NN)cc2[nH]1	587235352	NYMLIHAQDQWTLV-JGVFFNPUSA-N	273.296	0.016	50	1	CCGF	
CC(C)C[C@@H](NC(=O)N(CCCl)N=O)C(N)=O	27901714	MRSSNIHHJHKPSQ-SSDOTTSWSA-N	264.713	0.818	50	1	CCGF	
COC(=O)[C@]1(C(F)(F)F)Nc2ccnn2C(N)=C1C#N	82053226	GZPMHOUKRHKBIG-SECBINFHSA-N	287.201	0.434	50	1	CCGF	
CCOC(=O)[C@@]1(C/C(C)=N/NC(N)=O)C[C@H](C)OC1=O	4351280	XOPNTYWNEXAJCP-NFBPBLGXSA-N	285.300	0.306	50	3	CCGF	
N#CC1=C(N)[C@@H]2Cc3cccc(O)c3O[C@@H]2C=C1N	101011717	OYEHHURJVKETTN-PRHODGIISA-N	255.277	0.904	50	1	CCGF	
CC(=O)N[C@@H](C)C(=O)N/N=C/CNC(=O)c1ccccc1	28252778	BIRIHHNVCDUDTB-JSJZUPIVSA-N	290.323	0.043	50	1	CCGF	
Nc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1	40918059	MWGQFZFSSOLIQV-LZYBPNLTSA-N	297.274	0.807	50	1	CCGF	
N[C@@H](CCC(=O)NNc1ccc(F)cc1)C(=O)O	1857753304	PTKRHSDTTIPSFR-VIFPVBQESA-N	255.249	0.461	50	1	CCGF	
COc1cc([N+](=O)[O-])c[c-](/C=N/NC(=O)CC#N)c1=O	169688893	ZJSDZBMSOIYSOV-AWNIVKPZSA-N	277.216	0.046	50	1	CCGF	
CO[C@@H]1C2=C(OC(C)(C)CC2=O)[C@H](Cl)[C@@H](O)[C@H]1O	2356415980	DEZSZDHQEFMIGP-TURQNECASA-N	276.716	0.366	50	1	CCGF	
NNC(=O)c1ccc2nc(C[S@](=O)CC3CC3)[nH]c2c1	586960105	SDUZMZRTENNHLC-HXUWFJFHSA-N	292.364	0.825	50	1	CCGF	
N#CC1=C(N)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(F)cc1	4998520	NKFWMGXAEONDJD-SECBINFHSA-N	299.265	0.454	50	1	CCGF	
N#CC1=C(N)[C@@H]2Cc3cc(O)ccc3O[C@@H]2C=C1N	101006883	RRLOWBMAQMLLFR-NOZJJQNGSA-N	255.277	0.904	50	1	CCGF	
COC1=C(O)C(=O)[C@@](C)(O)[C@H](Br)C1=O	2356440290	VSIMGUUCDGEGTQ-SVRRBLITSA-N	265.059	0.069	50	1	CCGF	
Nc1nccc2c1ncn2[C@@H]1C[C@H](CCl)[C@H](O)[C@H]1O	26255586	MEZXHKKXNXOVHM-OYYDVUBZSA-N	282.731	0.535	50	1	CCGF	
CC[C@H]1C/C(=N\NC(N)=O)[C@H](NNC(N)=O)[C@H](C)C1	26189319	JEZGJNFSDKQEDR-ZCIUHCSGSA-N	270.337	0.008	50	1	CCGF	
COc1ccccc1C(=O)C[C@H](O)C(=O)OC(C)=O	2356727429	NHXBAHJPUGPWHL-NSHDSACASA-N	266.249	0.719	50	1	CCGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@H]1Cl	40655961	RHPYWNXOKZLKEM-OXOINMOOSA-N	269.692	0.296	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3cc(O)ccc3O[C@@H]2C=C1N	101006885	RRLOWBMAQMLLFR-TVQRCGJNSA-N	255.277	0.904	50	1	CCGF	
CC(=O)N[C@@H](C(=O)NNc1ccccn1)c1ccco1	27080213	ZZDQATWZSTWXHC-GFCCVEGCSA-N	274.280	0.995	50	1	CCGF	
O=C(NO)c1ccc(C(=O)N/N=C/c2ccc[nH]2)cc1	95808968	KMSXILCBYJIEKK-OVCLIPMQSA-N	272.264	0.898	50	1	CCGF	
CCOC(=O)C[C@H](O)COC(=O)/C=C/CCl	205058994	YQZICEWUDHFMQN-RTMURIBGSA-N	250.678	0.639	50	1	CCGF	
CC(=O)O[C@@H]1[C@H](Cl)[C@H](O)O[C@H](C)[C@H]1OC(C)=O	29243498	SIPGMPYBMIRXPF-WVHNWXHQSA-N	266.677	0.194	50	1	CCGF	
C[C@](O)(CCl)CCO[P@@](=O)(O)OP(=O)(O)O	13491772	QBANKAKMTONFFM-RXMQYKEDSA-N	298.552	0.593	50	1	CCGF	
NNC(=O)c1ccc2nc([C@@H]3CSCC(=O)N3)[nH]c2c1	587044457	XHKMACQEFDHDJW-VIFPVBQESA-N	291.336	0.071	50	1	CCGF	
CC(=O)N[C@H](C(=O)NNc1ccccn1)c1ccco1	27080218	ZZDQATWZSTWXHC-LBPRGKRZSA-N	274.280	0.995	50	1	CCGF	
CC(C)NC(=O)CC(=O)N/N=C/c1ccccc1C(=O)O	6190554	CWGVVAHEGFXLKD-OVCLIPMQSA-N	291.307	0.750	50	1	CCGF	
CC=CC1=C(Cl)[C@H](O)[C@H](Cl)[C@@]1(O)C(=O)O	2356788893	CQCJNRAGFPJOFU-ACLDMZEESA-N	253.081	0.853	50	1	CCGF	
NNC(=O)c1ccc2nc(CC3OCCO3)[nH]c2c1	586908745	QSIIZJHNYVCFKL-UHFFFAOYSA-N	262.269	0.082	50	1	CCGF	
N#CC1=C(N)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(F)cc1	4998519	NKFWMGXAEONDJD-VIFPVBQESA-N	299.265	0.454	50	1	CCGF	
CC1(C)C(=O)C2=C[C@](C)(CO)OO[C@]2(O)C(C)(C)C1=O	43676802	LSLHTELBIZLSNQ-KGLIPLIRSA-N	284.308	0.518	50	1	CCGF	
O=C1N[C@H](CO)[C@@H](Oc2ccc(O)cc2)[C@@H]1Cl	2356716978	CVICVWIGLPZPJX-KXUCPTDWSA-N	257.673	0.238	50	1	CCGF	
C[C@@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1ccccc1	221566888	GUAGVNATBKHSJL-GFCCVEGCSA-N	280.140	0.383	50	1	CCGF	
CCC[C@H](O)[C@H](Cl)[C@H](O)[C@H](O)[C@@H]1C[C@@H](C)C(=O)O1	2356326529	XIQUQANJOXTRNR-HKOMDBLPSA-N	280.748	0.428	50	1	CCGF	
CCOC(=O)c1noc(C)c1/C(C)=N/NC(N)=O	45389438	CGMOIIHREYWZMH-LFYBBSHMSA-N	254.246	0.552	50	1	CCGF	
O=[N+]([O-])c1c(N2CCOCC2)ncn1C[C@H](O)CCl	40379728	OKKPYUANUBGVEF-MRVPVSSYSA-N	290.707	0.228	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3cc(O)c(O)cc3O[C@H]2C=C1N	101007517	UZTSTWUBTVHZFN-CPFSXVBKSA-N	271.276	0.610	50	1	CCGF	
COc1ccc(/C=N/NC(=O)[C@@H]2CCC(=O)N2)cc1	1911584602	IGGQKLFDLCWGIR-KYJZABPNSA-N	261.281	0.424	50	1	CCGF	
CN(Cc1ccccc1)C(=O)CCC(=O)N(N)CC(=O)O	58650025	WPWZLRZWAPNRKX-UHFFFAOYSA-N	293.323	0.212	50	1	CCGF	in-vitro
O=C(CCCCC(=O)N/N=C/c1cccnc1)NO	95809782	JOKYSUYCATXZSI-NTEUORMPSA-N	264.285	0.598	50	1	CCGF	
Cn1nnnc1SCC(=O)N/N=C/c1ccccc1	95559931	XROMJQQDGABOFC-KPKJPENVSA-N	276.325	0.453	50	1	CCGF	
CSCC[C@H]1NC(=O)C(C(C)=NNC(N)=O)=C1O	254048103	VJFSXNWFFCYLDO-ZCFIWIBFSA-N	272.330	0.094	50	1	CCGF	
N=c1c2c([nH]c3ccccc13)CC[C@@H](C(=O)NN)C2	1857762364	GWPNWCJCDDXBIK-MRVPVSSYSA-N	256.309	0.742	50	1	CCGF	
C[C@H]1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@H]21	238738833	HOSMFPQDFZLVEZ-WUOCZZIQSA-N	280.320	0.753	50	1	CCGF	
COC(=O)CCC[C@@H]1C(=O)C[C@@H](O)[C@H]1/C=C/C=O	33820417	GMLSPPGVFGIUKF-HKXYPYCPSA-N	254.282	0.651	50	1	CCGF	
NNC(=O)CSCC(=O)N1CCc2ccccc21	101031820	DHQDRSJBCOGBAL-UHFFFAOYSA-N	265.338	0.299	50	1	CCGF	
O=C1CC[C@@H](C(=O)N/N=C/c2cc(F)ccc2F)N1	1911584774	MMGPMBQEPVSAES-JFEKIERCSA-N	267.235	0.694	50	1	CCGF	
C[C@@H](N)C(=O)NNc1nncc(-c2cccc(Cl)c2)n1	1842292	GIWLOOJCKWBFOE-SSDOTTSWSA-N	292.730	0.982	50	1	CCGF	
CC=CC1=C(Cl)[C@H](O)[C@H](Cl)[C@]1(O)C(=O)OC	2356392740	NOCLOSXSSSZXNK-NRPADANISA-N	267.108	0.941	50	1	CCGF	
CC(C)(O)C=CC1=CC(=O)[C@](C)(O)[C@@H](Cl)[C@@H]1O	2356469144	BEHCJZAKUQKRSB-SCVCMEIPSA-N	260.717	0.542	50	1	CCGF	
COC(=O)/C=C\C=C(\C=O)[C@H](OC(C)=O)C(C)=O	144216810	ZDTIBPQJDROEEG-HLGXTPGASA-N	254.238	0.362	50	1	CCGF	
COC(=O)c1cc2nc([C@H](N)CCl)[nH]c2cn1	587010333	IYOSOFVTADUQLY-RXMQYKEDSA-N	254.677	0.983	50	1	CCGF	
CC(=O)NN/C=C1\C(=O)N(c2ccccc2)N=C1C	13122707	IMAGAAKFZMXNKO-WQLSENKSSA-N	258.281	0.934	50	3	CCGF	
O=S(=O)(CI)OCCCl	1576394	QKGSFZJZIPSFPL-UHFFFAOYSA-N	284.502	0.964	50	1	CCGF	
O=C(N/N=C/NNC(=O)c1ccncc1)c1ccncc1	28648358	WQEGTQJIODYHTE-UHFFFAOYSA-N	284.279	0.084	50	1	CCGF	
C[C@@]1(c2ccccc2B(O)O)NCCc2ccc(O)cc21	963340000	DQMCRUSFKUOYCX-INIZCTEOSA-N	283.136	0.481	50	1	CCGF	
COc1ccccc1C(=O)C[C@@H](O)C(=O)OC(C)=O	238788013	NHXBAHJPUGPWHL-LLVKDONJSA-N	266.249	0.719	50	1	CCGF	
CCOc1ccc(-c2cc(C(=O)NN)c(O)nn2)cc1C#N	1857541045	YULLXOZDVQDVGZ-UHFFFAOYSA-N	299.290	0.723	50	1	CCGF	
COC(=O)N/N=C1\CC2(CCN(C)CC2)O[C@H]1C	26572793	UCZJCFNMBULWKS-CVZWZAMJSA-N	255.318	0.972	50	1	CCGF	
CN1CCN(CC(=O)NN/C=C2\C=Nc3ccccc32)CC1	22919331	RNNJSNHIMXFFNS-ACCUITESSA-N	299.378	0.612	50	3	CCGF	
NS(=O)(=O)c1ccc(N2C[C@@H](CCl)OC2=O)cc1	11524463	CITYIXBCOWKLKY-MRVPVSSYSA-N	290.728	0.898	50	1	CCGF	
N=c1c2c([nH]c3ccccc13)CC[C@H](C(=O)NN)C2	1857762365	GWPNWCJCDDXBIK-QMMMGPOBSA-N	256.309	0.742	50	1	CCGF	
O=C(Cc1ccc(B(O)O)cc1)NCc1ccccc1	653702306	UYYGUUVWBAFLJW-UHFFFAOYSA-N	269.109	0.225	50	1	CCGF	
Cc1c(C(=O)N/N=C/c2cccs2)no[n+]1[O-]	73297190	HPJUNIMWRZTGSR-BJMVGYQFSA-N	252.255	0.442	50	1	CCGF	
O=C(CCCCC(=O)N/N=C/c1ccoc1)NO	95808559	MLTDHBMAKRUXTO-KPKJPENVSA-N	253.258	0.796	50	1	CCGF	
C[C@@H](N)C(=O)NNc1nncc(-c2ccc(Cl)cc2)n1	1996198	RCASGXDVXQTXSK-SSDOTTSWSA-N	292.730	0.982	50	1	CCGF	
O=C(O)c1cc(NC(=O)c2ccccc2)cc(B(O)O)c1	170121736	GAEHJOJWXGGCIZ-UHFFFAOYSA-N	285.064	0.317	50	1	CCGF	
NS(=O)(=O)c1ccc(N2C[C@H](CCl)OC2=O)cc1	11524462	CITYIXBCOWKLKY-QMMMGPOBSA-N	290.728	0.898	50	1	CCGF	
CO/N=C(\C#N)C(=O)NC1=NO[C@](C)(CCl)C1	103180513	LKXISKXRCZYQGA-CVSYOPMASA-N	258.665	0.360	50	1	CCGF	
O=C(N/N=C\c1cccnc1)c1cc(O)c(O)c(O)c1	33296470	MZZRQZGJKHZGRP-CHHVJCJISA-N	273.248	0.962	50	1	CCGF	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](C)O[C@@H](O)[C@@H]1Cl	29243505	SIPGMPYBMIRXPF-MELKFHRFSA-N	266.677	0.194	50	1	CCGF	
[N-]=[N+]=N[C@H](CCl)c1cn(COCCO)c(=O)[nH]c1=O	27422030	QIPWQVZCTUMYEU-SSDOTTSWSA-N	289.679	0.093	50	1	CCGF	
CC(C)C[C@H](NC(=O)N(CCCl)N=O)C(N)=O	27901716	MRSSNIHHJHKPSQ-ZETCQYMHSA-N	264.713	0.818	50	1	CCGF	
O=C1C=CC=C/C1=C\NNC(=O)[C@@H](O)c1ccccc1	4900893	WDUDBCAWCZZZAZ-WONIAPNHSA-N	270.288	0.920	50	3	CCGF	
Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)[n+]([O-])cn1C	96922812	RDULMDQEEDQVOS-LFYBBSHMSA-N	293.239	0.232	50	1	CCGF	
NCc1ccc(Cn2c(=O)sn(CCCl)c2=O)cc1	72105379	ZCKWUBSNZRLWMK-UHFFFAOYSA-N	299.783	0.817	50	1	CCGF	
NNC(=O)CSc1nccc(-c2cccnc2)n1	2548588	PCMVFOAVQUNADD-UHFFFAOYSA-N	261.310	0.621	50	1	CCGF	
Cc1ccccc1NNC(=O)CC[C@H](N)C(=O)O	1857644773	FGYRIBQLMWRJKH-VIFPVBQESA-N	251.286	0.630	50	1	CCGF	
N#CC1=C(N)[C@@H]2Cc3cc4c(cc3O[C@H]2C=C1N)OCCO4	101008987	FTLFWYCUAOSWPL-RNCFNFMXSA-N	297.314	0.970	50	1	CCGF	
O=C(O)CCCNC(=O)N/N=C1\C(=O)Nc2ccccc21	28643571	UVVGEQKPJUVGPR-UHFFFAOYSA-N	290.279	0.507	50	1	CCGF	
CO[C@H]1C2=COC(C)=CC2=C(C=O)C(=O)[C@@]1(C)O	2356595341	CWVBDWQKTDGMNY-QWHCGFSZSA-N	250.250	0.649	50	1	CCGF	
NC(=O)c1cccc2c(=O)n(CCCl)nnc12	29314775	WFOPHEXSXMEYHP-UHFFFAOYSA-N	252.661	0.129	50	1	CCGF	
C[C@H](CS)C(=O)N[C@@H](B(O)O)c1ccccc1	1857578729	JSHOMWZZXGBSLY-PSASIEDQSA-N	253.132	0.422	50	1	CCGF	
C[C@]12O[C@@]3([C@H]4O[C@H]41)[C@H](C(=O)N1CCO[C@@]13C)[C@H]2Cl	103109125	VOVSWGBFCDXZAX-GSEPRJLMSA-N	271.700	0.107	50	1	CCGF	
NNC(=O)c1ccc2[nH]c(/C=C/C=C/C(=O)O)nc2c1	587967924	KHOYUZOYEJMTGJ-ZPUQHVIOSA-N	272.264	0.820	50	1	CCGF	
O=C1N[C@H](CO)[C@H](Oc2ccc(O)cc2)[C@H]1Cl	2356716977	CVICVWIGLPZPJX-BBBLOLIVSA-N	257.673	0.238	50	1	CCGF	
CC(C)[C@H](NC(=O)N(CCCl)N=O)C(N)=O	29309723	IGRJPLLAROFTSP-LURJTMIESA-N	250.686	0.428	50	1	CCGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCl)C[C@H]1O	27522266	SUVZONMRUXNRHL-BAJZRUMYSA-N	269.692	0.296	50	1	CCGF	
CSC1=CC(=O)C=C([S@](C)=O)C1=NNC(N)=O	2356479548	UWVQDKLIYCMDDV-KRWDZBQOSA-N	273.339	0.103	50	1	CCGF	
CC12OOC(C)(OO1)C2CCC(=O)N1CCOCC1	95557370	UOTFPSRSCQYXHE-UHFFFAOYSA-N	273.285	0.598	50	1	CCGF	
NNC(=O)c1ccc2nc([C@H]3CC[C@@H](N)C3)[nH]c2c1	587247357	QAHMLHNTDCDPMG-IONNQARKSA-N	259.313	0.761	50	1	CCGF	
CO[C@@H]1C2=C(OC(C)(C)CC2=O)[C@H](Cl)[C@H](O)[C@H]1O	2356415978	DEZSZDHQEFMIGP-PKIKSRDPSA-N	276.716	0.366	50	1	CCGF	
C=C1C(=O)O[C@H]2[C@@H]3[C@@H](C=C[C@@]3(C)OO)[C@@](C)(O)[C@@H](O)C[C@H]12	2356733348	QCEPHEXVIOSVBR-OLTWEKASSA-N	296.319	0.650	50	1	CCGF	
NC(=O)c1cc2c(cc1N)NCCN2CCCl	28242933	JIVOPHQURSTZRK-UHFFFAOYSA-N	254.721	0.838	50	1	CCGF	
CC1C[C@H](O)C(NC(=O)N(CCCl)N=O)[C@H](O)C1	17064050	KFECAZUQVXZGCG-VGKQMMLZSA-N	279.724	0.439	50	1	CCGF	
Cc1c(C(=O)N/N=C/c2cccs2)ns[n+]1[O-]	95591819	FJIBTGARTYLJMM-BJMVGYQFSA-N	268.323	0.910	50	1	CCGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NO	1857606571	VVBYZNHFRPQXOQ-LZCJLJQNSA-N	265.181	0.418	50	1	CCGF	
CN(C)CCSSCCCNC(=O)[C@@H]1CC(=O)N1	618010450	XHGPXSQXWDXCHJ-VIFPVBQESA-N	291.442	0.324	50	1	CCGF	
Cc1ccc([C@H]2C(C#N)=C(N)Oc3[nH]c(=O)[nH]c(=O)c32)o1	6216249	ZTHNGIXDYKMBMG-MRVPVSSYSA-N	286.247	0.183	50	1	CCGF	
C[C@]1(c2ccco2)NC(=O)N(C(=O)CCl)C1=O	169315466	KJNIGJPFJUNJIX-SNVBAGLBSA-N	256.645	0.812	50	1	CCGF	
COP(=S)(OC)SCC(=O)N(C)C=O	2036065	AIKKULXCBHRFOS-UHFFFAOYSA-N	257.273	0.852	50	1	CCGF	
C[C@@H](NC(=O)N(CCCl)N=O)C(=O)NCCCl	28233892	BTKYITOAHPGRQV-ZCFIWIBFSA-N	285.131	0.662	50	1	CCGF	
C[C@@H]1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)C[C@H](O)[C@@H]12	2356575289	HOSMFPQDFZLVEZ-OLRMPSLUSA-N	280.320	0.753	50	1	CCGF	
Cn1nc(-c2nc3ccc(C(=O)NN)cc3[nH]2)c(F)c1O	587155589	MOLJURBKGSXVGA-UHFFFAOYSA-N	290.258	0.412	50	1	CCGF	
C[C@@]1(C(=O)O)Cc2cc(O)c(O)cc2[C@H]2[C@H](Cl)C(=O)N21	1857556960	ZVRMIXXSFYBJQU-KWBADKCTSA-N	297.694	0.988	50	1	CCGF	
Cn1c(=O)c(C(=O)NNCCC#N)c(O)c2ccccc21	1772651099	SHHVLXJSEINBKO-UHFFFAOYSA-N	286.291	0.392	50	1	CCGF	
CCOC(=O)CNC(=O)CCC1C2(C)OOC1(C)OO2	95555136	BHIDZMUKCXQIEV-UHFFFAOYSA-N	289.284	0.418	50	1	CCGF	
O=C(CS)N[C@H](Cc1coc2ccccc12)B(O)O	1857569848	GJIFDHQPJZOHPL-LLVKDONJSA-N	279.126	0.402	50	1	CCGF	
O=C(NO)c1cccc(C(=O)N/N=C/c2ccccn2)c1	95808792	XSGNGXLVYSFPOM-CXUHLZMHSA-N	284.275	0.965	50	1	CCGF	
OCC1=CC=C(COC[C@@H](O)CO)SS1	5834555	XFVJJXDAYMOPKK-ZETCQYMHSA-N	250.341	0.511	50	1	CCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C=O)=CCC[C@]1(C)O[C@H]21	2356546257	FTVFIDZKMCRXFP-OKWIKPQFSA-N	278.304	0.912	50	1	CCGF	
O=C(N/N=C/c1cc[n+]([O-])cc1)c1ccccc1O	95808633	YIXRRTYULPHRIX-NTEUORMPSA-N	257.249	0.790	50	1	CCGF	
CC(=O)OC(=C(C#N)C#N)c1nccnc1C(=O)O	1650244	IEBFIQPZCYVYQF-UHFFFAOYSA-N	258.193	0.496	50	1	CCGF	
N#CC1=C(N)[C@@H]2Cc3ccc(O)cc3O[C@H]2C=C1N	101033747	AUEMOMBYDNEBMB-RNCFNFMXSA-N	255.277	0.904	50	1	CCGF	
O=C(CCCCCC(=O)N/N=C/c1ccccn1)NO	95808286	PRYVGQUTZSRHSC-XNTDXEJSSA-N	278.312	0.988	50	1	CCGF	
O=C(O)[C@H]1[C@H]2C(=O)O[C@@H]3[C@H]2C[C@@H]1[C@H]3Br	104370585	YAUZWMLHLWHCLG-ASIBIWDJSA-N	261.071	0.642	50	1	CCGF	
C[C@H](CS)C(=O)N[C@@H](B(O)O)c1ccc(F)cc1	1857597361	CDDJMEDWZMPIRW-GMSGAONNSA-N	271.122	0.561	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3cc4c(cc3O[C@@H]2C=C1N)OCCO4	101008990	FTLFWYCUAOSWPL-TVQRCGJNSA-N	297.314	0.970	50	1	CCGF	
O=C1C([N+](=O)[O-])=CC(Cl)=C/C1=C\NNC(=O)C1CC1	13122258	IYBGXWJZFRSRRH-FNORWQNLSA-N	283.671	0.767	50	3	CCGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1COC1	1857592829	SFPDMMAWLIELGM-UNXLUWIOSA-N	291.219	0.687	50	1	CCGF	
C[C@H]1C(=O)NN=C1C(=O)N/N=C/c1cccs1	101853973	BQHSHNVMKKDPPB-VUSGQZFOSA-N	250.283	0.320	50	3	CCGF	
COc1ccc(NC(=O)CC(=O)NN)c(OC)c1	299822298	ICHLLRLIFBFYJN-UHFFFAOYSA-N	253.258	0.022	50	1	CCGF	
NNC(=O)c1nc(N)nc(Nc2ccc(Cl)cc2)n1	653718819	NPNZRXGXJGABLQ-UHFFFAOYSA-N	279.691	0.454	50	1	CCGF	
CC(C)(O)C=CC1=CC(=O)[C@](C)(O)[C@H](Cl)[C@@H]1O	2356469142	BEHCJZAKUQKRSB-FOGDFJRCSA-N	260.717	0.542	50	1	CCGF	
CC(=O)N[C@@H](CO)C(=O)NCc1ccc(N=C=S)cc1	49073098	RTDHMSQIVRLNHO-LBPRGKRZSA-N	293.348	0.534	50	1	CCGF	
COC(=O)Cc1cc2c(O)nc(O)nc2nc1CCl	587366899	RJEIKGBGACSEDD-UHFFFAOYSA-N	283.671	0.890	50	1	CCGF	
O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])c1ccc(O)cc1	40422997	KTKFTYMMRCXJLS-OVCLIPMQSA-N	298.258	0.931	50	1	CCGF	
CC(C)(NC(=O)CCl)c1nc2c(O)ncnc2[nH]1	587009805	UJTNKGBPWFRKRY-UHFFFAOYSA-N	269.692	0.649	50	1	CCGF	
CC(C)(O)C=CC1=CC(=O)[C@](C)(O)[C@H](Cl)[C@H]1O	2356469145	BEHCJZAKUQKRSB-UMNHJUIQSA-N	260.717	0.542	50	1	CCGF	
CC1(C)OC(=O)C[C@H]1c1nc2ccc(C(=O)NN)cc2[nH]1	586908101	IZHDBHUFOTYFQR-QMMMGPOBSA-N	288.307	0.976	50	1	CCGF	
Cn1cc([C@H]2SC=C(C(=O)O)NC=C2C=O)nn1	103541321	BCPHJDLBOJMWOD-VIFPVBQESA-N	266.282	0.201	50	1	CCGF	in-vivo
Cc1ccc([C@H](NC(=O)[C@H](C)CS)B(O)O)cc1	1857557783	JPGSBBIDSWFANO-KOLCDFICSA-N	267.159	0.730	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3cc(N)ccc3O[C@H]2C=C1N	101006924	YJUOGABXERKPFO-ZANVPECISA-N	254.293	0.781	50	1	CCGF	
CCC[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O	49048513	IZYOPIBCKUVXPZ-OSTYVCCYSA-N	275.732	0.577	50	1	CCGF	
COc1cccc(/C=N/NC(=O)c2[nH]nc(O)c2C)c1O	175496	JZPGUQXYTRUBOY-MKMNVTDBSA-N	290.279	0.902	50	1	CCGF	
Cc1sc2c(c1C)C(=O)N/C(=C\C(=O)NN)N2	958054814	BLFGMRONCXWTLQ-ZZXKWVIFSA-N	252.299	0.352	50	1	CCGF	
N[C@@H](CCC(=O)NNc1ccc(C=O)cc1)C(=O)O	13308934	OLPOUQMVOMXOGV-JTQLQIEISA-N	265.269	0.134	50	1	CCGF	endogenous,in-man
CC(C)(NC(=O)CCl)c1nc2c(O)nc(O)nc2[nH]1	587009432	FOJAUEAIYSBXDI-UHFFFAOYSA-N	285.691	0.354	50	1	CCGF	
N#Cc1c(CN2CCC(Br)CC2)no[n+]1[O-]	1772633797	BNJHGEWWOUAAJU-UHFFFAOYSA-N	287.117	0.539	50	1	CCGF	
COCC(=O)NN/C=C1\C(=O)N(c2ccccc2)N=C1C	13122226	PLERJNLSEKDDTB-WQLSENKSSA-N	288.307	0.560	50	3	CCGF	
O=C(CC(=O)Nc1nccs1)NNC(=S)S	40918731	MWGVOUKRXAKCFV-UHFFFAOYSA-N	276.368	0.307	50	1	CCGF	
C[C@H](CS)C(=O)N[C@H](Cc1ccccc1)B(O)O	1857564023	FYDJFEUAPCQUQY-MWLCHTKSSA-N	267.159	0.292	50	1	CCGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CC1	1857568394	LHXNADKWBDQFPE-FPYGCLRLSA-N	275.220	0.755	50	1	CCGF	
C=C1C(=O)O[C@@H]2CC(C=O)=CCC[C@]3(C)O[C@@H]3[C@H](O)[C@@H]12	2356408823	QNJSFOAJRKQNRB-OKWIKPQFSA-N	278.304	0.912	50	1	CCGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1Cl	58569214	RHPYWNXOKZLKEM-BAJZRUMYSA-N	269.692	0.296	50	1	CCGF	
NNC(=O)c1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1	586893162	UMMFDWPQZJEFPK-CYBMUJFWSA-N	298.302	0.954	50	1	CCGF	
CC[C@H]1C/C(=N\NC(N)=O)[C@H](NNC(N)=O)[C@@H](C)C1	26189326	JEZGJNFSDKQEDR-CMSKAWNYSA-N	270.337	0.008	50	1	CCGF	
O=c1cc(O)c(=O)[nH]c2c1C[C@H](Cl)[C@@H](Cl)C2	101719755	GCIQPALSSJZOGX-WDSKDSINSA-N	262.092	0.754	50	1	CCGF	
NNC(=O)CNC(=O)c1cc2ccccc2cc1N	35259129	MAEKEIDRTKCWES-UHFFFAOYSA-N	258.281	0.142	50	1	CCGF	
COC(=O)N/N=C/c1c(-c2ccccc2)no[n+]1[O-]	103283230	SWDHUSMPYFCFIC-KPKJPENVSA-N	262.225	0.665	50	1	CCGF	
Cc1c(C(=O)NN)nnn1Nc1ccc(Cl)cc1	43118322	KDBHKFLDWIVRHW-UHFFFAOYSA-N	266.692	0.719	50	1	CCGF	
Cc1[nH]n(-c2ccccc2)c(=O)c1CNC(=O)NN	169702828	YAQKPFAJZKTAAS-UHFFFAOYSA-N	261.285	0.147	50	1	CCGF	
COC(=O)NN=C[C@H]1CN(O)c2ccccc2N1O	2356833181	IFBRIGQXNXZHQQ-QMMMGPOBSA-N	266.257	0.802	50	1	CCGF	
COC(=O)N/N=C/c1ccc2c(c1)[n+]([O-])c(C)c(C)[n+]2[O-]	103288583	KEILTXQGEIQFHU-VGOFMYFVSA-N	290.279	0.413	50	1	CCGF	
NNC(=O)c1ccccc1Nc1ccccc1C(=O)NN	1863422	XHQJLKFFZZETDA-UHFFFAOYSA-N	285.307	0.637	50	1	CCGF	
CCC[C@H](O)[C@H](O)[C@H](Cl)[C@H](O)[C@H]1C[C@H](C)C(=O)O1	2356746584	FASVNRLSSPXLJO-OJHQEIPXSA-N	280.748	0.428	50	1	CCGF	
O=C(Nc1cccc(B(O)O)c1)c1ccc([N+](=O)[O-])cc1	169879890	MRQGRGRLRXZGOY-UHFFFAOYSA-N	286.052	0.527	50	1	CCGF	
Cc1cnc2c(c1)C(=O)[C@H]1N=CC=C(C=O)[C@H]1C2=O	1857545516	NJVRPHUWIHPODD-PWSUYJOCSA-N	254.245	0.964	50	1	CCGF	
CO[C@H]1C2=C(OC(C)(C)CC2=O)[C@@H](Cl)[C@H](O)[C@H]1O	238771415	DEZSZDHQEFMIGP-CKEKPRIKSA-N	276.716	0.366	50	1	CCGF	
CC(=O)O[C@@H]1[C@@H]2C(=O)OC(=O)[C@H]2[C@@H]2CCC[C@]23O[C@H]13	299847091	WZSJQZZTACNZPV-NUPQMDGVSA-N	266.249	0.185	50	1	CCGF	
C[C@@H](F)[C@@H](N)c1nc2ccc(C(=O)NN)cc2[nH]1	587123271	IHTCKSQCGFGUBC-MLUIRONXSA-N	251.265	0.524	50	1	CCGF	
O=[P@]1(N(CCCl)CCCl)NC[C@H](O)CO1	101292494	ABKIRZLNZHUENW-NZFNHWASSA-N	277.088	0.855	50	1	CCGF	
CC(C)(NC(=O)CCl)c1nc2ncc[nH]c-2n1	587009769	ROAOMOJRGFVHOA-UHFFFAOYSA-N	253.693	0.895	50	1	CCGF	
C[C@@H](Cc1nc2ccc(C(=O)NN)cc2[nH]1)N(C)C	587189249	ALWMFOWNROKCHE-QMMMGPOBSA-N	261.329	0.659	50	1	CCGF	
O=C(CCS)N[C@H](Cc1coc2ccccc12)B(O)O	1857556173	KODSQKNWIFWKEO-GFCCVEGCSA-N	293.153	0.792	50	1	CCGF	
CC=CC1=C(Cl)[C@H](O)[C@H](Cl)[C@@]1(O)C(=O)OC	2356392741	NOCLOSXSSSZXNK-OYNCUSHFSA-N	267.108	0.941	50	1	CCGF	
C[C@H](CS)C(=O)N[C@H](Cc1ccc(F)cc1)B(O)O	1857596074	SYBMBVLEALMERL-LDYMZIIASA-N	285.149	0.431	50	1	CCGF	
CC(=O)OC(=O)c1nc2nc(O)nc(O)c2cc1C	587554185	FGLUKJHQUXIBHA-UHFFFAOYSA-N	263.209	0.448	50	1	CCGF	
NNC(=O)c1nnc(O)c2c1cnn2-c1ccccc1	1772630253	LERYQIQGVSYEEL-UHFFFAOYSA-N	270.252	0.125	50	1	CCGF	
CCc1ccccc1NNC(=O)CC[C@H](N)C(=O)O	1857641842	XNDIWMNMEKXGBU-JTQLQIEISA-N	265.313	0.884	50	1	CCGF	
CC(C)(NC(=O)CCl)c1nc2cnncc2[nH]1	587009583	MHCWCEMJQFGHIX-UHFFFAOYSA-N	253.693	0.943	50	1	CCGF	
CC1=NNC(=O)[C@H]1CCC(=O)N/N=C\c1ccco1	100508097	LCISRSDCGKLTOE-BNDQCTAISA-N	262.269	0.632	50	1	CCGF	
NS(=O)(=O)c1ccc(NP2(=O)NCCCN2)cc1	103202631	ZDJPNEZJRQNXHG-UHFFFAOYSA-N	290.285	0.437	50	1	CCGF	
Cc1sc2c(c1C)C(=O)N/C(=C/C(=O)NN)N2	958054813	BLFGMRONCXWTLQ-UTCJRWHESA-N	252.299	0.352	50	1	CCGF	
NNC(=O)CSc1nccc(-c2cnccn2)n1	2548591	UIWYWQPZPUFQDY-UHFFFAOYSA-N	262.298	0.016	50	1	CCGF	
CS(=O)(=O)CSSCS(C)(=O)=O	3647541	IOXAYNQOZILPBK-UHFFFAOYSA-N	250.388	0.372	50	1	CCGF	endogenous,in-man
O=C1N[C@H](CO)[C@@H](Oc2ccc(O)cc2)[C@H]1Cl	2356716979	CVICVWIGLPZPJX-OPRDCNLKSA-N	257.673	0.238	50	1	CCGF	
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O)CC[C@@]13C[C@]2(O)OO3	73330034	UKBRRPFBNDFXGR-YXGBEUAASA-N	298.335	0.898	50	1	CCGF	
Cc1c(CC(=O)NN)c(=O)oc2c(F)c(O)c(F)cc12	2585934	KNAHXFRERYYDHC-UHFFFAOYSA-N	284.218	0.618	50	1	CCGF	in-vitro
O=C(NN/C=C1/C=CC=N1)[C@H]1COc2ccccc2O1	15952587	MQDJTAFIJXJIJI-CHOZFAJLSA-N	271.276	0.929	50	3	CCGF	
[N-]=[N+]=N[C@@H](CCl)c1cn(COCCO)c(=O)[nH]c1=O	27422035	QIPWQVZCTUMYEU-ZETCQYMHSA-N	289.679	0.093	50	1	CCGF	
[C-]#[N+]C[C@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@H]1N[N+]#N	377807469	GFLVXVNKLAHROU-HLTSFMKQSA-O	277.264	0.190	50	1	CCGF	
O=C1C[C@]2(O)C=C(Cl)C(=O)[C@H](Br)[C@@H]2N1	13384251	LSHMUEGLZZZABP-APQOSEDMSA-N	280.505	0.075	50	1	CCGF	
CCOC(=O)N/N=C/c1c(CO)cnc(C)c1O	3574941	USRCVSGDXOOXKM-WLRTZDKTSA-N	253.258	0.668	50	1	CCGF	
CC(C)(CCl)NC[C@H](O)Cn1ccnc1[N+](=O)[O-]	26579446	JTTQSKWVPOGJOV-QMMMGPOBSA-N	276.724	0.759	50	1	CCGF	
CC(C)C[C@H](NC(=O)[C@@H](N)C1CCCCC1)B(O)O	195310857	OMBCGKUAZIDBJP-RYUDHWBXSA-N	270.182	0.437	50	1	CCGF	
C[Si]1(C)OB(O)c2c(F)c(F)c(F)c(F)c21	1857566797	SOZKBWROMCIWFZ-UHFFFAOYSA-N	250.032	0.373	50	1	CCGF	
O=C(N/N=C1/[C@H]2C[C@@H]3[C@H]1[C@@H]3[C@@H]2C(=O)O)c1ccncc1	1857599249	MZQIVOLYPUKQFI-VBJBAMCNSA-N	271.276	0.764	50	1	CCGF	
ClC(Cl)[Si]12OCCN(CCO1)CCO2	195506948	LQYJQRDMSDGONO-UHFFFAOYSA-N	258.177	0.647	50	1	CCGF	
CC(C)(NC(=O)CCl)c1nc2cc(=N)[nH]cc2[nH]1	587009335	AFCRZIZAECWSJS-UHFFFAOYSA-N	267.720	0.961	50	1	CCGF	
CCN(CC)CC[C@@](N)(CCCCB(O)O)C(=O)O	205428607	PTSLRKWVFCQFLK-LBPRGKRZSA-N	274.170	0.144	50	1	CCGF	
CO[C@@H]1[C@H]2C[C@@H](O)CC[C@@H]2[C@H](C(=O)OCCl)C[C@H]1O	6403101	WQYCZHGVAMMJAK-PYZHKEBXSA-N	292.759	0.899	50	1	CCGF	
CC(=O)N[C@@H](Cc1cccc2ccccc12)[B-](O)(O)O	169748510	XDFLCBUAVBYWFW-AWEZNQCLSA-N	274.105	0.342	50	1	CCGF	in-vivo
CC[C@@H]1C/C(=N\NC(N)=O)[C@@H](NNC(N)=O)[C@H](C)C1	38807224	JEZGJNFSDKQEDR-WJAHOAQJSA-N	270.337	0.008	50	1	CCGF	
CCOC(=O)C[C@H](O)COC(=O)C=CCCl	2356424904	YQZICEWUDHFMQN-QMMMGPOBSA-N	250.678	0.639	50	1	CCGF	
CSC1=CC(=O)C=C([S@](C)=O)/C1=N\NC(N)=O	136039566	UWVQDKLIYCMDDV-SDMNGIDPSA-N	273.339	0.103	50	1	CCGF	
C[C@@H]1[C@]2(O)C[C@@]34CC(=O)OO[C@]1(C)[C@@]3(O2)[C@@H](O)C[C@H]4C	2356420842	OZJXUDUREQNCKU-WJIRTRPBSA-N	284.308	0.508	50	1	CCGF	
CCSSC[C@H](NC(=O)C(=O)O)C(=O)O	84653234	GGWWWKKGRALCJZ-BYPYZUCNSA-N	253.301	0.042	50	1	CCGF	
O=[S@@](CCCCN=C=S)CCN1CCOCC1	1857559986	WTWQBORDDKOZCR-KRWDZBQOSA-N	276.427	0.950	50	1	CCGF	
NNC(=O)CSc1nccc(-c2ccccn2)n1	2548589	LWBYNBPPCHDBAD-UHFFFAOYSA-N	261.310	0.621	50	1	CCGF	
CN(C)CCSSCCCNC(=O)[C@H]1CC(=O)N1	618010444	XHGPXSQXWDXCHJ-SECBINFHSA-N	291.442	0.324	50	1	CCGF	
NNC(=O)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)F	145304719	APKVNAZTPIYQDZ-SNVBAGLBSA-N	288.229	0.931	50	1	CCGF	
O=C(O)c1cc(NC(=O)c2cccs2)cc(B(O)O)c1	170121741	RFRSSGHONOMDCX-UHFFFAOYSA-N	291.093	0.378	50	1	CCGF	
OB(O)c1cccc(Cn2cc(-c3ccccc3)nn2)c1	1857751859	BJHDSKSVRILPLD-UHFFFAOYSA-N	279.108	0.673	50	1	CCGF	
CC(C)(CO)[C@@H](O)c1nc2ccc(C(=O)NN)cc2[nH]1	586901506	RANUBORRZUPOJR-JTQLQIEISA-N	278.312	0.218	50	1	CCGF	
OB(O)c1cc2cc(Cn3ccnc3)ccc2s1	170095955	PUCQEQODRLZNBJ-UHFFFAOYSA-N	258.111	0.826	50	1	CCGF	
CO/N=C(\C#N)C(=O)NC1=NOC(CCl)(CCl)C1	103178782	KVAHWAZNNCOBIV-MKMNVTDBSA-N	293.110	0.579	50	1	CCGF	
NNC(=O)CSc1nccc(-c2ccco2)n1	2548603	WDPKWQGWKYCFGQ-UHFFFAOYSA-N	250.283	0.819	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3cc(O)ccc3O[C@H]2C=C1N	101006880	RRLOWBMAQMLLFR-ZANVPECISA-N	255.277	0.904	50	1	CCGF	
C/C(=N/NC(N)=O)c1cc(CNC(=O)CCl)cs1	285975	DMVWTSYLUYUVMA-NSIKDUERSA-N	288.760	0.995	50	1	CCGF	in-vitro
CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2B(O)O)c(F)c1	1857534090	CKEMIDDKEDICPU-LBPRGKRZSA-N	294.091	0.401	50	1	CCGF	
CNC(=S)NNC(=O)Cn1c(=O)oc2ccc(C)cc21	28868847	LCMGUXBVGRJQAJ-UHFFFAOYSA-N	294.336	0.028	50	1	CCGF	
OC1CN(C(=S)SSC(=S)N2CC(O)C2)C1	1772646963	LUDFFWSZIVFLDH-UHFFFAOYSA-N	296.464	0.291	50	1	CCGF	
C[C@@H](Cl)[C@@H](C)NC[C@H](O)Cn1ccnc1[N+](=O)[O-]	26576686	VWGVSFIEURMXPF-HLTSFMKQSA-N	276.724	0.758	50	1	CCGF	
CC(C)(NC(=O)CCl)c1nc2cc[nH]c(=N)c2[nH]1	587009652	OOVPFTMMMDJBBY-UHFFFAOYSA-N	267.720	0.961	50	1	CCGF	
CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)O	169748511	XDFLCBUAVBYWFW-CQSZACIVSA-N	274.105	0.342	50	1	CCGF	in-vivo
COC1=C(O)C(=O)[C@](C)(O)[C@@H](Br)C1=O	2356440289	VSIMGUUCDGEGTQ-POYBYMJQSA-N	265.059	0.069	50	1	CCGF	
O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccc(O)cc1	1772609358	HNMLLJHTWJHATQ-OVCLIPMQSA-N	298.258	0.931	50	1	CCGF	
COC(=O)[C@@]12C[C@H](c3ccccc31)[C@H]1C(=O)OC(=O)[C@@H]12	102968247	BHFQMBLZJCNYDH-RYVSBMNDSA-N	272.256	0.914	50	1	CCGF	
O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccncc1	95590578	VJMQKZDATXNVBK-OVCLIPMQSA-N	283.247	0.620	50	1	CCGF	
Cc1ccc([C@@H](NC(=O)[C@H](C)CS)B(O)O)cc1	1857570736	JPGSBBIDSWFANO-MWLCHTKSSA-N	267.159	0.730	50	1	CCGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1Cl	5941269	RHPYWNXOKZLKEM-JFWOZONXSA-N	269.692	0.296	50	1	CCGF	
CC1(C)S[C@H]2[C@@H](Br)C(=O)N2[C@@H]1O	27887377	MMESHHZNVFOBNQ-ZXEDONINSA-N	252.133	0.762	50	1	CCGF	
CO[C@@H]1C2=C(OC(C)(C)CC2=O)[C@H](Cl)[C@@H](O)[C@@H]1O	2356415979	DEZSZDHQEFMIGP-SDNRWEOFSA-N	276.716	0.366	50	1	CCGF	
NNC(=O)c1ccc2nc(C[S@@](=O)CC3CC3)[nH]c2c1	586960104	SDUZMZRTENNHLC-FQEVSTJZSA-N	292.364	0.825	50	1	CCGF	
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(F)cc1)B(O)O	195295768	QNAMRCGCZRTOEB-STQMWFEESA-N	296.151	0.238	50	1	CCGF	
O=C(CCS)N[C@@H](Cc1ccccc1)B(O)O	1857583741	YJAUBKVHBZDGEC-JTQLQIEISA-N	253.132	0.046	50	1	CCGF	
C[C@@H]1O[C@H](Oc2ccc(C=CC#N)cc2)[C@H](O)[C@@H](O)[C@H]1O	2356661586	HHRFWKLBYKKKMP-JLGPQHSXSA-N	291.303	0.430	50	1	CCGF	
O=C(CCc1ccccc1)NCc1ccc(B(O)O)cc1	405000293	LVSJXDDNLYQQNM-UHFFFAOYSA-N	283.136	0.615	50	1	CCGF	
C[C@@H]1C[C@H](O)[C@@H]2C(=C1C=O)[C@@](C)(CO)[C@H](O)C2(C)C	13482423	HFLYKFYHNXRCFY-ZAFNGOSVSA-N	268.353	0.898	50	1	CCGF	
NNC(=O)c1ccc(S(=O)(=O)c2ccc(N)cc2)cc1	13532394	DAECCKZRPUQFOT-UHFFFAOYSA-N	291.332	0.705	50	1	CCGF	
COC(=O)CC[C@H](N)c1nc2ccc(C(=O)NN)cc2[nH]1	587260147	RIISDTNDLDMDHE-QMMMGPOBSA-N	291.311	0.119	50	1	CCGF	
C[C@@]1(CCl)S[C@@H]2[C@@H](Cl)C(=O)N2[C@H]1C(=O)O	26161045	GEDRRBSZNLGMLW-QXCXTELSSA-N	270.137	0.960	50	1	CCGF	
O=C(O)CCCCCC(=O)N/N=C/c1cc[n+]([O-])cc1	95809348	HSFUQEAUVUUUEG-GXDHUFHOSA-N	279.296	0.805	50	1	CCGF	
O=C(NO)c1ccc(C(=O)N/N=C/c2ccccn2)cc1	95809691	ZLSGYLOCADCSRE-CXUHLZMHSA-N	284.275	0.965	50	1	CCGF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)C[C@@H](O)[C@H]12	2356466384	CVISOHZWXIVDFN-MCIONIFRSA-N	278.304	0.673	50	1	CCGF	
NC(=O)NNC(=O)c1cc(O)c2cc(F)ccc2n1	29485583	LZKWUYXCGVGMFM-UHFFFAOYSA-N	264.216	0.393	50	1	CCGF	
Cc1c(C(=O)NN)nnn1Nc1ccc(F)cc1	42920328	GZICCNHDOISGEY-UHFFFAOYSA-N	250.237	0.204	50	1	CCGF	
Cn1nnnc1SCC(=O)N/N=C/c1ccc(F)cc1	95560587	GZMZOYYEWSOHRH-AWNIVKPZSA-N	294.315	0.592	50	1	CCGF	
O=NN(CCCl)C(=O)N[C@@H](CCC(=O)O)C(=O)O	5022795	AJQMCEMSWCGRRN-YFKPBYRVSA-N	281.652	0.236	50	1	CCGF	
CC1(C)CCC[C@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@]13O	207221500	NIPAEGROZOLOHL-BAESOJJISA-N	280.320	0.934	50	1	CCGF	
CC(=O)NCCS(=O)(=O)CCCCN=C=S	1857613564	PRYCXYBYMYTZTD-UHFFFAOYSA-N	264.372	0.420	50	1	CCGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C=O)=CCC[C@@]1(C)O[C@@H]21	2356546255	FTVFIDZKMCRXFP-GEJOOGBSSA-N	278.304	0.912	50	1	CCGF	
N[C@@H](CCC(=O)NNc1ccccc1F)C(=O)O	1857755129	IXPSJLIDUKMXMK-QMMMGPOBSA-N	255.249	0.461	50	1	CCGF	
C=C(CN(C)C)c1nc2ccc(C(=O)NN)cc2[nH]1	587190105	GIFUSOMGFSXWRA-UHFFFAOYSA-N	259.313	0.741	50	1	CCGF	
NNC(=O)CC(=O)n1nc2cc1Oc1ccc(F)cc1-2	587874226	YDBYHOWCMZNPAO-UHFFFAOYSA-N	276.227	0.815	50	1	CCGF	
CCOC(=O)[C@]1(C/C(C)=N/NC(N)=O)C[C@H](C)OC1=O	208034	XOPNTYWNEXAJCP-WCTLAFQVSA-N	285.300	0.306	50	3	CCGF	
NC(=O)c1ccc(NCC(=O)N/N=C/c2ccncc2)cc1	201288862	ZDFPEJXOJWVUDZ-DJKKODMXSA-N	297.318	0.743	50	1	CCGF	
Cc1[nH]nc(O)c1[C@H](NNC(N)=O)c1ccc(O)cc1	1857644645	QVFBERFUONKPDR-SNVBAGLBSA-N	277.284	0.392	50	1	CCGF	
COc1cc(C=CC=O)ccc1OC(CO)CO	2356500562	WBHVJYRXIMGFCQ-UHFFFAOYSA-N	252.266	0.639	50	1	CCGF	
CN(C#N)N(C)C(=O)CNC(=O)OCc1ccccc1	66111738	ARKFDHGHDFNOKH-UHFFFAOYSA-N	276.296	0.699	50	1	CCGF	
Cc1ccc(CNNC(=O)c2cc[n+]([BH2-]C#N)cc2)cc1	221565043	BNNVCUDLNZLDJZ-UHFFFAOYSA-N	280.140	0.130	50	1	CCGF	
NNC(=O)CN1C(=O)c2ccccc2N[C@H]1c1ccco1	473135192	MDQVGUSMCWOBIW-CYBMUJFWSA-N	286.291	0.836	50	1	CCGF	
N[C@H](CCl)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587012746	YXCBCCLJGQYGQD-RXMQYKEDSA-N	274.733	0.449	50	1	CCGF	
O=C(NN/C=C1/C=CC=N1)[C@@H]1COc2ccccc2O1	15952586	MQDJTAFIJXJIJI-KJJQSCHISA-N	271.276	0.929	50	3	CCGF	
Cc1c(/C=N/NC(=O)NC2CCCCC2)no[n+]1[O-]	103289875	NMPOZDCBILOIGQ-KPKJPENVSA-N	267.289	0.582	50	1	CCGF	
CCCCC[C@@H]1OO[C@H](CC(=O)OCC)[C@@H](O)[C@H]1O	66258385	FCNXMMUAOIUZAC-JULQROHOSA-N	276.329	0.941	50	1	CCGF	
C[C@@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1ccccc1F	299844932	RXEYCCRTBQMRJG-LLVKDONJSA-N	298.130	0.522	50	1	CCGF	
Nc1nccc2c1ncn2[C@@H]1C[C@H](CCl)[C@H](O)[C@@H]1O	26255579	MEZXHKKXNXOVHM-WKNZSSQBSA-N	282.731	0.535	50	1	CCGF	
Cc1cccc(CNNC(=O)c2cc[n+]([BH2-]C#N)cc2)c1	221566438	FALIHAXMKDEYOJ-UHFFFAOYSA-N	280.140	0.130	50	1	CCGF	
CC(=O)N[C@H](CO)C(=O)NCc1ccc(N=C=S)cc1	49053247	RTDHMSQIVRLNHO-GFCCVEGCSA-N	293.348	0.534	50	1	CCGF	
NNC(=O)c1ccc2nc(C3(O)CCOCC3)[nH]c2c1	586913487	LUQSGGISFRAMLM-UHFFFAOYSA-N	276.296	0.164	50	1	CCGF	
CC(=O)O[C@H](C)[C@@H]1[C@H]2OO[C@@]1(CS)C=C[C@@H]2O	2356791544	IRRMFNNBOISQCO-BEKOTUFOSA-N	260.311	0.484	50	1	CCGF	
NC(=O)NC(=O)c1ccc(F)c(NC(=O)CCl)c1	40954476	MVACQSGXKWFSII-UHFFFAOYSA-N	273.651	0.812	50	1	CCGF	
OB(O)c1ccc(Cn2cc(-c3cccnc3)nn2)cc1	1857637256	JKLLKZBKAHCBMQ-UHFFFAOYSA-N	280.096	0.068	50	1	CCGF	
CC1(C)CCC[C@]23C(=O)O[C@H](O)[C@@H]2C(C=O)=CC[C@]13O	2356401735	NIPAEGROZOLOHL-AZHAFVHUSA-N	280.320	0.934	50	1	CCGF	
CSSC(CC(=O)O)(CC(=O)O)C(=O)O	13740351	VRBCTHCTASBEMN-UHFFFAOYSA-N	254.285	0.770	50	1	CCGF	
CCOC(=O)c1sc(N)c(C(=O)NNC=O)c1C	40981255	XXKZFVBZXPHXRF-UHFFFAOYSA-N	271.298	0.206	50	1	CCGF	
O=Cc1ccc2c(n1)C(=O)C(NC(=O)CCl)=CC2=O	28641266	HVYFJNAISAABAO-UHFFFAOYSA-N	278.651	0.512	50	1	CCGF	
CC1(C)S[C@@H]2[C@@H](Br)C(=O)N2[C@@H]1O	27887370	MMESHHZNVFOBNQ-OTWZMJIISA-N	252.133	0.762	50	1	CCGF	
COOCCc1nnn(CC(=O)CCc2ccccc2)n1	89455795	GEQSFKVMAFWRBD-UHFFFAOYSA-N	290.323	0.996	50	1	CCGF	
CC=CC1=C(Cl)[C@H](O)[C@@H](Cl)[C@]1(O)C(=O)O	2356788895	CQCJNRAGFPJOFU-OOZYFLPDSA-N	253.081	0.853	50	1	CCGF	
O=C(NN[C@@H]1CC(=O)N(c2ccccc2)C1=O)c1ccco1	101764376	CLEKDUYIPQKABN-LLVKDONJSA-N	299.286	0.846	50	3	CCGF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)[C@@](C)(O)[C@@H]1C=C[C@@](C)(OO)[C@H]21	95909511	QCEPHEXVIOSVBR-WDKCERGESA-N	296.319	0.650	50	1	CCGF	biogenic,in-vitro
O=C(NN=Cc1cc(O)nc(O)n1)c1ccncc1	254014689	YXQIEUBNIXVKED-UHFFFAOYSA-N	259.225	0.047	50	3	CCGF	
Cn1cc([C@@H]2SC=C(C(=O)O)NC=C2C=O)nn1	100032572	BCPHJDLBOJMWOD-SECBINFHSA-N	266.282	0.201	50	1	CCGF	in-vivo
CC1=C(C(=O)NN)[C@@H](c2ccc(C)cc2)NC(=O)N1C	957719077	UDSZMHMCLUMNTE-GFCCVEGCSA-N	274.324	0.955	50	1	CCGF	
CC(C)C[C@H](NC(=O)CNC(=O)C1CCCCC1)B(O)O	1857652153	YAFCAROIMXFQBX-LBPRGKRZSA-N	298.192	0.226	50	1	CCGF	
N#Cc1ccc(/C=N/NC(=O)[C@@H]2CCC(=O)N2)cc1	1911577812	IGZBZFOTFKKOLT-UXYFDLPDSA-N	256.265	0.287	50	1	CCGF	
NNC(=O)CN1NC2=CSc3ccccc3N2C1=O	957877261	DFLLIRBTEXLXML-UHFFFAOYSA-N	277.309	0.328	50	1	CCGF	
CC(=O)N(C)CCS(=O)(=O)CCCCN=C=S	1857557265	FTFSFCWEHPUFCC-UHFFFAOYSA-N	278.399	0.763	50	1	CCGF	
COc1ccc(C[C@H](NC(=O)[C@H](C)CS)B(O)O)cc1	1857563970	PQADIRATANJZTA-SKDRFNHKSA-N	297.185	0.300	50	1	CCGF	
COC1=C(O)C(=O)[C@@](C)(O)[C@@H](Br)C1=O	2356440291	VSIMGUUCDGEGTQ-XPUUQOCRSA-N	265.059	0.069	50	1	CCGF	
Cc1nccn1CC(=O)NN/C=C1/C=CC(=O)C(O)=C1	13126212	TTWJOOMQRYTWTJ-YFHOEESVSA-N	274.280	0.277	50	3	CCGF	
O=C(CCCCC(=O)N/N=C/c1nccs1)NO	95809390	BXITVQSHHLHXHJ-KPKJPENVSA-N	270.314	0.659	50	1	CCGF	
NNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1N	1772657678	AMLSQBPCISTRCH-CQSZACIVSA-N	298.346	0.600	50	1	CCGF	
N#C/C(C(=O)Nc1ccccc1)=C(/N)N1CCOCC1	6581247	WIBGSLJNGVONLA-OUKQBFOZSA-N	272.308	0.651	50	1	CCGF	
Cc1c(C)c2ccc(OCC(=O)NN)cc2oc1=O	95575210	LXCWGKABAVZBQU-UHFFFAOYSA-N	262.265	0.779	50	1	CCGF	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ncccn1	1857610871	KCODOHNZOOYXEU-VIZOYTHASA-N	287.235	0.854	50	1	CCGF	
COC(=O)NN=C[C@@H]1CN(O)c2ccccc2N1O	2356833180	IFBRIGQXNXZHQQ-MRVPVSSYSA-N	266.257	0.802	50	1	CCGF	
NNC(=O)CSCc1nc2ccc([N+](=O)[O-])cc2[nH]1	1857638549	WSFYZQALZIPZCS-UHFFFAOYSA-N	281.297	0.694	50	1	CCGF	
CCOC1=C/C(=C/C(C#N)=C2\NNC(N)=C2C#N)C=CC1=O	13111088	WLOFTDBMONQOPZ-LQQFGEHRSA-N	295.302	0.551	50	3	CCGF	
C[C@]12CCCC[C@]1(O)[C@H](Cl)C(=O)[C@H](C(N)=O)C2	26947843	XYIXITXUJORHQI-QNKRVWAESA-N	259.733	0.980	50	1	CCGF	
N=c1cc[nH]cc1-c1nc2ccc(C(=O)NN)cc2[nH]1	587249898	RKFZLICVTCQLBN-UHFFFAOYSA-N	268.280	0.641	50	1	CCGF	
COC(=O)C[C@H](C)Cc1nc2ccc(C(=O)NN)cc2[nH]1	587784800	JNJYJWLXJVPMQZ-MRVPVSSYSA-N	290.323	0.908	50	1	CCGF	
C[C@@H](I)[C@@H]1OC[C@H](CO)O1	3830939	LTINPJMVDKPJJI-NGJCXOISSA-N	258.055	0.544	50	1	CCGF	in-man
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C=O)=CCC[C@]1(C)O[C@@H]21	2356546256	FTVFIDZKMCRXFP-JYKNGBAOSA-N	278.304	0.912	50	1	CCGF	
N#CC1=C(N)[C@@H]2Cc3cc(N)ccc3O[C@@H]2C=C1N	101006928	YJUOGABXERKPFO-NOZJJQNGSA-N	254.293	0.781	50	1	CCGF	
N[C@H](CCC(=O)NNc1ccc(C(=O)O)cc1)C(=O)O	8378829	GCENCHHONAGMNP-SECBINFHSA-N	281.268	0.020	50	1	CCGF	endogenous,in-man
Cn1nnnc1SCC(=O)N/N=C/c1cccc(O)c1	95559068	GKOBAJCHEFVILJ-WUXMJOGZSA-N	292.324	0.158	50	1	CCGF	
CC(C)C(=O)C1=C(C=O)[C@@H]2CC[C@@](C)(O)[C@@H](O)[C@@H]2O1	38815784	SUDADFKUVQZYFC-ZLCVWYCYSA-N	268.309	0.585	50	1	CCGF	
OB(O)c1ccc(Cn2cc(-c3ccsc3)nn2)cc1	1857638426	SAMNNBPNXGHYPU-UHFFFAOYSA-N	285.137	0.735	50	1	CCGF	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C[C@@H]1Cl	26173340	RHPYWNXOKZLKEM-KORWRZNCSA-N	269.692	0.296	50	1	CCGF	
Cc1ccccc1/C=N/NC(=O)CSc1nnnn1C	95563289	OMYDLVHBEMIJQN-NTUHNPAUSA-N	290.352	0.761	50	1	CCGF	
CC(=O)OC[C@@H]1NC(=O)[C@H](Cl)[C@@H]1Oc1ccc(O)cc1	2356717741	WOFPPFMSFGKZQN-QJPTWQEYSA-N	299.710	0.809	50	1	CCGF	
CSCC[C@H](NC(=O)N(CCCl)N=O)C(N)=O	27983124	GNHRMHXXCQETHL-LURJTMIESA-N	282.753	0.525	50	1	CCGF	
CN(CC(=O)NCCCl)C(=O)N(CCCl)N=O	28230226	VLQKLRNYSSUCFP-UHFFFAOYSA-N	285.131	0.615	50	1	CCGF	
C[N+](C)(C)CC(=O)NN=Cc1ccc(O)c(O)c1	1911573379	VYVZAIJZGJGDBS-UHFFFAOYSA-O	252.294	0.254	50	1	CCGF	
COC(=O)CCC[C@H]1C(=O)C[C@H](O)[C@@H]1/C=C/C=O	231929930	GMLSPPGVFGIUKF-FZAABSCMSA-N	254.282	0.651	50	1	CCGF	
CCCCCCNC(=O)N/N=C/c1no[n+]([O-])c1C	29566648	BQJNWEKLEVKGKH-MDWZMJQESA-N	269.305	0.830	50	1	CCGF	
CC1(C)CCC[C@]23C(=O)O[C@H](O)[C@@H]2C(C=O)=CC[C@@]13O	2356401736	NIPAEGROZOLOHL-UOVKNHIHSA-N	280.320	0.934	50	1	CCGF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@](C)(O)[C@@H]1C=C[C@@](C)(OO)[C@@H]21	2356733346	QCEPHEXVIOSVBR-OAVRNKTBSA-N	296.319	0.650	50	1	CCGF	
N#CC1=C(N)[C@@H]2Cc3cc(N)ccc3O[C@H]2C=C1N	101006920	YJUOGABXERKPFO-RNCFNFMXSA-N	254.293	0.781	50	1	CCGF	
CCOC1=CC=C/C(=C\NNC(=O)c2cnccn2)C1=O	135701035	SLWCCYPKWIKCTC-CSKARUKUSA-N	286.291	0.654	50	3	CCGF	
CC(C)c1ccccc1C(=O)N[C@H](C)[B-](O)(O)O	199226817	CJMFKPWAEYBDEM-SECBINFHSA-N	252.099	0.383	50	1	CCGF	in-vitro
CCC[C@H](O)[C@H](O)[C@H](Cl)[C@H](O)[C@@H]1C[C@@H](C)C(=O)O1	2356746582	FASVNRLSSPXLJO-CRVLAJNOSA-N	280.748	0.428	50	1	CCGF	
NCc1cccc(Cn2c(=O)sn(CCCl)c2=O)c1	72106306	JKNPMSYHHUTJFQ-UHFFFAOYSA-N	299.783	0.817	50	1	CCGF	
O=S(=O)(O)SCC=CCSS(=O)(=O)O	1857624029	XDGHLICKMMGNKZ-UHFFFAOYSA-N	280.370	0.615	50	1	CCGF	
COC(=O)CCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C=O	33820418	GMLSPPGVFGIUKF-QDUXQUATSA-N	254.282	0.651	50	1	CCGF	
CC(=O)O[C@H](C)[C@H]1[C@H]2OO[C@@]1(CS)C=C[C@H]2O	2356791546	IRRMFNNBOISQCO-RPJMYOHSSA-N	260.311	0.484	50	1	CCGF	
C[C@@H](Cl)C(=O)NCc1ccc2c(O)nc(O)nc2n1	587366727	PUTLAXKOUCKVBR-RXMQYKEDSA-N	282.687	0.680	50	1	CCGF	
CC(C)C[C@H](NC(=O)CNC(=O)CC(C)(C)C)B(O)O	1857650995	KLQRFFZIYWDRHZ-JTQLQIEISA-N	286.181	0.082	50	1	CCGF	
O=C(CCn1ccc(O)nc1=O)NN=C1CCCC1	653795102	IDYIBLQBLFTNFD-UHFFFAOYSA-N	264.285	0.385	50	1	CCGF	
CN(C)CCSSCCNC(=O)Nc1nn[nH]n1	618007561	FZRBRAYGUPUQIU-UHFFFAOYSA-N	291.406	0.264	50	1	CCGF	
C[C@@]12CCCC[C@@]1(O)[C@@H](Cl)C(=O)[C@H](C(N)=O)C2	13742778	XYIXITXUJORHQI-NYBSVBNRSA-N	259.733	0.980	50	1	CCGF	
NNC(=O)c1ccc2nc([C@H](N)CCl)[nH]c2c1	587011009	PVONRPWONKWUNC-ZCFIWIBFSA-N	253.693	0.405	50	1	CCGF	
CCOCCOC(=O)/C(C#N)=C(/C)NC[C@H]1CCOC1	35329432	MTRKIGADGLXNHD-NPRUJURCSA-N	282.340	0.990	50	1	CCGF	
O=C1O[C@@H]2CC[C@H](CBr)[C@]2(O)[C@]12CO2	1772590964	ZNXKUVBPISTEJW-MTSNSDSCSA-N	263.087	0.217	50	1	CCGF	
Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)no[n+]1[O-]	73296318	MRPGAQKBLJWWHY-ONNFQVAWSA-N	297.252	0.350	50	1	CCGF	
O=C(N/N=C1/[C@H]2C[C@@H]3[C@@H]1[C@@H]3[C@@H]2CO)c1ccncc1	1857592940	MSERSBKQYONSAE-KAZYGWIESA-N	257.293	0.672	50	1	CCGF	
C[C@H](N)C(=O)NNc1nncc(-c2cccc(Cl)c2)n1	1842291	GIWLOOJCKWBFOE-ZETCQYMHSA-N	292.730	0.982	50	1	CCGF	
CCCCCC(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O	1857767171	MJKHKXZRWZDLQO-NSHDSACASA-N	286.181	0.226	50	1	CCGF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)C[C@@H]1Cl	26173344	RHPYWNXOKZLKEM-VGIXGZPDSA-N	269.692	0.296	50	1	CCGF	
Cn1nnnc1SCC(=O)N/N=C/c1ccc(O)cc1	95563607	IYHYIVDPUUZOLR-WUXMJOGZSA-N	292.324	0.158	50	1	CCGF	
Cc1cccc(NNC(=O)CC[C@H](N)C(=O)O)c1	1857754413	BYHRZGBBJDXTPZ-JTQLQIEISA-N	251.286	0.630	50	1	CCGF	
CC(NNC(=O)Cc1c(O)n[nH]c1C)=C1C=CC(=O)C=C1	13123181	ZDDYYKSZAAKFFJ-UHFFFAOYSA-N	288.307	0.556	50	3	CCGF	
CC(C)[C@H](O)[C@]12NC(=O)[C@H](CCCl)[C@@]1(C)OC2=O	2356627435	ISOLNHGTJDCQNQ-LDDIKCJXSA-N	275.732	0.433	50	1	CCGF	
N=C(CCl)NCC[C@@H](NC(=O)c1ccccc1)C(N)=O	95559106	IAKMIGXXBMMXSY-SNVBAGLBSA-N	296.758	0.466	50	1	CCGF	
CC(=O)N[C@H](Cc1ccccc1)C(=O)NC/C=C/C#N	40464950	FJVOYZLNEMKBDO-VBROQKIQSA-N	271.320	0.930	50	1	CCGF	
CC(C)(NC(=O)CCl)c1nc2c[nH]c(=N)[nH]c-2n1	587009738	POTZZWFNXOLYSM-UHFFFAOYSA-N	268.708	0.307	50	1	CCGF	
CC(=O)O[C@@H]1C=C[C@@]2(CS)OO[C@H]1[C@H]2[C@@H](C)O	2356795426	LZXXFLKICXCROS-QVDPWDGTSA-N	260.311	0.484	50	1	CCGF	
O=P(O)(O)O[P@](=O)(O)OCCBr	40379832	RPWLTXOEQRBYFQ-UHFFFAOYSA-N	284.923	0.608	50	1	CCGF	
N#CC1=C(N)[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2C=C1N	101033679	UEWISDVWRQYROI-OQPBUACISA-N	271.276	0.610	50	1	CCGF	
COC(=O)N(C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O	28764435	WVMLYGKSTVTDGH-LBPRGKRZSA-N	293.323	0.463	50	1	CCGF	
C[C@]12CCCC[C@]1(O)[C@H](Cl)C(=O)[C@@H](C(N)=O)C2	26947834	XYIXITXUJORHQI-JJMKBETCSA-N	259.733	0.980	50	1	CCGF	
CC1=C[C@@H]2OO[C@]13[C@H]1OC(=O)[C@@H](C)[C@@H]1[C@@H](O)C[C@@]3(C)C2=O	144658744	RWQGBQMJEDNLOJ-NWCMXQQRSA-N	294.303	0.533	50	1	CCGF	
CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(C(=O)NN)cc2[nH]1	587235354	NYMLIHAQDQWTLV-YUMQZZPRSA-N	273.296	0.016	50	1	CCGF	
NNC(=O)c1[nH]nc2c(O)c3ccccc3c(O)c12	28473971	IKECBCUNVMBDAM-UHFFFAOYSA-N	258.237	0.731	50	1	CCGF	
CC(C)[C@@H](NC(=O)N(CCCl)N=O)C(N)=O	29309717	IGRJPLLAROFTSP-ZCFIWIBFSA-N	250.686	0.428	50	1	CCGF	
O=C(Cc1ccccc1)Nc1cc(B(O)O)cc(C(=O)O)c1	170121733	VLACTQRNKKMTNP-UHFFFAOYSA-N	299.091	0.246	50	1	CCGF	
[C-]#[N+]C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	55721538	IGAWFONCMKMKOH-ZXFLCMHBSA-N	262.229	0.422	50	1	CCGF	
CC(=O)OC[C@@H]1NC(=O)[C@@H](Cl)[C@H]1Oc1ccc(O)cc1	2356717748	WOFPPFMSFGKZQN-SRVKXCTJSA-N	299.710	0.809	50	1	CCGF	
C[C@@H]1CC[C@@H]2[C@H](O)[C@H](O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4	43279062	CKUSGFVLWRBEOJ-XHMZBVFUSA-N	286.324	0.912	50	1	CCGF	
NNC(=O)c1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1	586912751	GLEPCVPDUKWGKY-GFCCVEGCSA-N	290.323	0.626	50	1	CCGF	
N[C@@]1(C(=O)O)C[C@H]2CCC[C@H]2[C@@H]1CCCB(O)O	1911580661	ZNWOFLLYHROZHZ-SVDPJWKOSA-N	255.123	0.458	50	1	CCGF	
OB(O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1	198188806	XKBWRDHZSLMVFA-UHFFFAOYSA-N	279.108	0.673	50	1	CCGF	
Cn1cc(CN(CCCl)CCCl)c(=O)n(C)c1=O	5064511	BXOUFHBYBVNPPU-UHFFFAOYSA-N	294.182	0.364	50	1	CCGF	
CC1(C)CCC(=O)[C@H]2OO[C@@H]3C[C@]21CC[C@@]3(O)CO	102040029	VHPSGJANMAETOL-HBJVGIJOSA-N	270.325	0.968	50	1	CCGF	
Nc1ccc(S(=O)(=O)NNC(=O)c2ccncc2)cc1	39382596	MPOSWSGTQFFLLR-UHFFFAOYSA-N	292.320	0.287	50	1	CCGF	
C[C@@](O)(CCl)CCO[P@@](=O)(O)OP(=O)(O)O	13491771	QBANKAKMTONFFM-YFKPBYRVSA-N	298.552	0.593	50	1	CCGF	
O=C1N[C@H](CO)[C@H](Oc2ccc(O)cc2)[C@@H]1Cl	2356716980	CVICVWIGLPZPJX-UTLUCORTSA-N	257.673	0.238	50	1	CCGF	
CC#CC#C/C=C1/O[C@@]2(CC[C@@H](O)CO2)[C@H](O)[C@H]1Cl	238738509	URBRVDONNWPCOF-SYDDFZKYSA-N	282.723	0.763	50	1	CCGF	
COC(=O)CCC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/C=O	33820416	GMLSPPGVFGIUKF-QRICHVCZSA-N	254.282	0.651	50	1	CCGF	
N#CC1=C(N)[C@@H]2Cc3cccc(O)c3O[C@H]2C=C1N	101011719	OYEHHURJVKETTN-PELKAZGASA-N	255.277	0.904	50	1	CCGF	
CC1(C)CCC(=O)[C@H]2OO[C@@H]3C[C@@]21CC[C@]3(O)CO	49802220	VHPSGJANMAETOL-RFHZTLPTSA-N	270.325	0.968	50	1	CCGF	
COC(=O)c1ccc2nc([C@H](N)CCl)[nH]c2n1	587011894	VCHNNJHEMOBKQI-RXMQYKEDSA-N	254.677	0.983	50	1	CCGF	
CN[C@@H](c1cccnc1)c1nc2ccc(C(=O)NN)cc2[nH]1	587223698	PNZXGXCQRAJGAD-ZDUSSCGKSA-N	296.334	0.870	50	1	CCGF	
COc1ccc(B(O)O)cc1[C@H]1NCCc2ccc(O)cc21	963329710	RJTXHRWTKYCLEF-INIZCTEOSA-N	299.135	0.316	50	1	CCGF	
COc1ccc(OC)c(NC(=O)CC(=O)NN)c1	299827894	QCOHZURXHYOPSA-UHFFFAOYSA-N	253.258	0.022	50	1	CCGF	
O=c1cc(O)c2c([nH]c1=O)C[C@H](Cl)[C@@H](Cl)C2	26491540	BEONBUAHQGKBBZ-WDSKDSINSA-N	262.092	0.754	50	1	CCGF	
CCOc1cc(-c2cccc(F)c2)nn1C(=O)C(=O)NN	587870801	RXPMHDGJVIAJBF-UHFFFAOYSA-N	292.270	0.718	50	1	CCGF	
OB(O)c1cccc(Cn2cc(-c3ccsc3)nn2)c1	1857637242	BPZNDAHQRPIUAE-UHFFFAOYSA-N	285.137	0.735	50	1	CCGF	
C[C@@H]1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)C[C@@H](O)[C@H]12	2356575290	HOSMFPQDFZLVEZ-VKKKGTNTSA-N	280.320	0.753	50	1	CCGF	
CC(C)SSC[C@H](NC(=O)C(=O)O)C(=O)O	84757700	PHVVIFDVNHMIKM-YFKPBYRVSA-N	267.328	0.430	50	1	CCGF	
CC1(C)CC[C@H](O)[C@@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@H]13	238740323	DOHIWMLRTRMJIJ-QKZHPOIUSA-N	280.320	0.790	50	1	CCGF	
O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccccc1O	1772600226	SCXONJFMJRIJDC-OVCLIPMQSA-N	298.258	0.931	50	1	CCGF	
Cc1ccc(Nc2nc(N)nc(C(=O)NN)n2)cc1	653722910	UWSMKDVSHCUDMF-UHFFFAOYSA-N	259.273	0.109	50	1	CCGF	
COC1=C/C(=C/NNC(=O)c2nonc2C)C=CC1=O	15007483	NPWWDANYQDMOJF-SOFGYWHQSA-N	276.252	0.166	50	3	CCGF	
O=C(CN1CCCC1)N/N=C1\C(=O)Nc2ccccc21	31847859	OYOAJIJBNVBFCL-UHFFFAOYSA-N	272.308	0.555	50	1	CCGF	
N#C/C(=C\c1ccc(N2CCOCC2)s1)C(N)=O	73198616	QQDAGNBFRHUWHS-VQHVLOKHSA-N	263.322	0.977	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3ccc(O)c(O)c3O[C@H]2C=C1N	101007555	PDRXMIMYYYFFIP-CPCISQLKSA-N	271.276	0.610	50	1	CCGF	
O=NN(CCCl)C(=O)N[C@@H]1CCS(=O)(=O)C1	5047720	DGYLUCGVNBSPCO-ZCFIWIBFSA-N	269.710	0.105	50	1	CCGF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@](C)(O)[C@@H]1C=C[C@](C)(OO)[C@@H]21	2356733345	QCEPHEXVIOSVBR-BFVVIRNQSA-N	296.319	0.650	50	1	CCGF	
CN(C)/C=C(\C=O)c1cncc(/C(C=O)=C/N(C)C)n1	3156702	BHYNHYHJKFCPHA-MKICQXMISA-N	274.324	0.679	50	1	CCGF	
COc1ccc(/C=N\NC(=O)C2=NNC(=O)[C@@H]2C)cc1	101360433	CTZPLJPITDBMHQ-BNUBCSQOSA-N	274.280	0.267	50	3	CCGF	
CN(C)C(=O)[C@@H](Cl)c1ccc2c(O)nc(O)nc2n1	587365073	AQYXBHXOLYUKCN-ZETCQYMHSA-N	282.687	0.804	50	1	CCGF	
NNC(=O)c1ccc2nc([C@@H](O)C3CCOCC3)[nH]c2c1	586912755	GLEPCVPDUKWGKY-LBPRGKRZSA-N	290.323	0.626	50	1	CCGF	
OB(O)c1cccc(Cn2cc(-c3cccnc3)nn2)c1	1857752767	OYXZGXVPZNYYJI-UHFFFAOYSA-N	280.096	0.068	50	1	CCGF	
CC=CC1=C(Cl)[C@H](O)[C@@H](Cl)[C@]1(O)C(=O)OC	2356392743	NOCLOSXSSSZXNK-XKSSXDPKSA-N	267.108	0.941	50	1	CCGF	
O=C(NO)c1ccc(C(=O)N/N=C/c2cccnc2)cc1	95808969	GLQCYVBOAIYXOO-CXUHLZMHSA-N	284.275	0.965	50	1	CCGF	
O=C(N/N=C/c1cccs1)c1nnc(O)c2[nH]ncc12	1772647733	JOVQLUJAERVITI-UUILKARUSA-N	288.292	0.884	50	1	CCGF	
C=CC[C@]1(C(=O)OC)/C(=C/C=O)O[C@@H]2CC(=O)N21	222280890	WEJZNOFAZVDYFB-LUCBKANOSA-N	251.238	0.146	50	1	CCGF	
N[C@@H](CCC(=O)O)C(=O)NNc1ccccc1O	1857537867	VIRYBKTZGCBFEU-ZETCQYMHSA-N	253.258	0.027	50	1	CCGF	
CCNC(=O)/C(C#N)=C(\O)c1cc(O)c(O)c([N+](=O)[O-])c1	1857600531	KNFIBKKDVIFFOI-YFHOEESVSA-N	293.235	0.935	50	1	CCGF	
N[C@](CCCCB(O)O)(CNCc1ccccc1)C(=O)O	170185193	OCDINCIRGDZVBF-CQSZACIVSA-N	294.160	0.201	50	1	CCGF	
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1F)B(O)O	195299470	KBBWIDAVIRYHPZ-STQMWFEESA-N	296.151	0.238	50	1	CCGF	
C[C@H](F)[C@@H](N)c1nc2ccc(C(=O)NN)cc2[nH]1	587123272	IHTCKSQCGFGUBC-SSDLBLMSSA-N	251.265	0.524	50	1	CCGF	
C[C@@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1cccc(F)c1	299844877	HXBFVZAXZOHQBC-LLVKDONJSA-N	298.130	0.522	50	1	CCGF	
O=C(CCCCC(=O)N/N=C/c1ccc(O)cc1)NO	95809059	AQYDHRBNGPVEDG-NTEUORMPSA-N	279.296	0.908	50	1	CCGF	
CO[C@H]1[C@H](O)C[C@@H](C(=O)OCCl)[C@@H]2CC[C@H](O)C[C@H]21	96908864	WQYCZHGVAMMJAK-VQJPJQAJSA-N	292.759	0.899	50	1	CCGF	
CN(C)CCSSCCNC(=O)[C@H]1CNC(=O)C1	618010468	XZABBXLHOXANIP-SECBINFHSA-N	291.442	0.182	50	1	CCGF	
C[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)CF	2356705239	BSWQLZVTBCRVJC-LURJTMIESA-N	263.269	0.017	50	1	CCGF	
NNC(=O)c1nnn(Cc2ccc(Cl)cc2)c1N	957608710	GXQLHEWQSMJISC-UHFFFAOYSA-N	266.692	0.166	50	1	CCGF	
O=C(N/N=C/c1cccc(O)c1O)c1ncccn1	1857598864	YPDCWZSCKUQBCS-VIZOYTHASA-N	258.237	0.652	50	1	CCGF	
COc1ccc(NNC(=O)CC[C@H](N)C(=O)O)c(OC)c1	136146356	FCKQHQTUJHNYAF-VIFPVBQESA-N	297.311	0.339	50	1	CCGF	
CCOC(=O)NNC=C1C=C(OC)C(=O)C(OC)=C1	16924267	GUOJCLNIJDSKSO-UHFFFAOYSA-N	268.269	0.764	50	3	CCGF	
O=c1cc(O)c2c([nH]c1=O)C[C@@H](Cl)[C@H](Cl)C2	26656583	BEONBUAHQGKBBZ-PHDIDXHHSA-N	262.092	0.754	50	1	CCGF	
COC1(OC)C(N(C)C)=C(Cl)C(=O)/C1=C/C=O	1630716	WRXZBSCIOSRIFV-ALCCZGGFSA-N	259.689	0.696	50	1	CCGF	
CCOCCOC(=O)/C(C#N)=C(/C)NC[C@@H]1CCOC1	35329427	MTRKIGADGLXNHD-KLDSGFLGSA-N	282.340	0.990	50	1	CCGF	
CO[C@@H]1C2=COC(C)=CC2=C(C=O)C(=O)[C@@]1(C)O	2356595339	CWVBDWQKTDGMNY-CHWSQXEVSA-N	250.250	0.649	50	1	CCGF	
COC(=O)[C@]12C[C@H](c3ccccc31)[C@H]1C(=O)OC(=O)[C@@H]12	73371370	BHFQMBLZJCNYDH-ORXWAGORSA-N	272.256	0.914	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3cc4c(cc3O[C@H]2C=C1N)OCCO4	101008995	FTLFWYCUAOSWPL-ZANVPECISA-N	297.314	0.970	50	1	CCGF	
COc1cc(/C=N/NC(=O)c2no[n+]([O-])c2C)ccc1O	73298169	XQUCQAMXPYAQLJ-AWNIVKPZSA-N	292.251	0.095	50	1	CCGF	
Cc1cc2c(O)nc(O)nc2nc1CNC(=O)CCl	587368712	NPVNYNRNNNYNDB-UHFFFAOYSA-N	282.687	0.599	50	1	CCGF	
O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ncccn1	73824434	IFPAKFHSMKGEIR-AWNIVKPZSA-N	261.197	0.742	50	1	CCGF	
C[C@@]1(C(=O)O)Cc2cc(O)c(O)cc2[C@H]2[C@@H](Cl)C(=O)N21	1857556961	ZVRMIXXSFYBJQU-NRUUGDAUSA-N	297.694	0.988	50	1	CCGF	
O=c1cc(O)c2c([nH]c1=O)C[C@@H](Cl)[C@@H](Cl)C2	26656580	BEONBUAHQGKBBZ-NTSWFWBYSA-N	262.092	0.754	50	1	CCGF	
NC(=O)[C@H]1CCCN(/[N+]([O-])=N/OCCBr)C1	95784777	LCRMDWHEUQTDRV-OJAWZFAXSA-N	295.137	0.388	50	1	CCGF	
COc1ccc(C(=O)NC(N)=O)cc1NC(=O)CCl	40977401	HCQFYJFEUYQHNM-UHFFFAOYSA-N	285.687	0.681	50	1	CCGF	
Cn1nnnc1SCC(=O)N/N=C/c1cccc(F)c1	95562869	UXCMLZLKFOESLS-AWNIVKPZSA-N	294.315	0.592	50	1	CCGF	
COc1cc(CCC(=O)OC(=O)CN)ccc1O	95620827	YCUOBBBUKFJPOD-UHFFFAOYSA-N	253.254	0.362	50	1	CCGF	endogenous,in-man
O=C(NO)c1cccc(C(=O)N/N=C/c2ccc[nH]2)c1	95808980	YSLZCWKQTFIXJQ-OVCLIPMQSA-N	272.264	0.898	50	1	CCGF	
Cc1nonc1C(=O)NN/C=C1\C=CC(=O)C=C1O	13126736	DJOWWBMMDZICJS-FNORWQNLSA-N	262.225	0.077	50	3	CCGF	
O=C(CCl)NCCN1C(=O)C[C@@H](c2ccccc2)C1=O	169332892	QRZFRMBILFSSBD-NSHDSACASA-N	294.738	0.884	50	1	CCGF	
C[C@@H]1O[C@H](Oc2ccc(C=CC#N)cc2)[C@H](O)[C@@H](O)[C@@H]1O	2356661588	HHRFWKLBYKKKMP-KGKICYMHSA-N	291.303	0.430	50	1	CCGF	
C[C@@H]1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12	238758471	HOSMFPQDFZLVEZ-GJUAHTKHSA-N	280.320	0.753	50	1	CCGF	
Cc1ccc(NNC(=O)CC[C@H](N)C(=O)O)cc1	1857763375	NXBHPVAPFHFIHE-JTQLQIEISA-N	251.286	0.630	50	1	CCGF	
COC(=O)N/N=C1\CC2(CCN(C)CC2)O[C@@H]1C	26572791	UCZJCFNMBULWKS-YPJZTRPGSA-N	255.318	0.972	50	1	CCGF	
COC(=O)[C@@]12C[C@@H](c3ccccc31)[C@H]1C(=O)OC(=O)[C@@H]12	73371368	BHFQMBLZJCNYDH-DOKDZLDGSA-N	272.256	0.914	50	1	CCGF	
C=C1C(=O)O[C@@H]2C/C(C=O)=C\CC[C@@]3(C)O[C@@H]3[C@@H](O)[C@H]12	165564967	QNJSFOAJRKQNRB-CZRUJALGSA-N	278.304	0.912	50	1	CCGF	
CC1(C)C(=O)C2=C[C@@](C)(CO)OO[C@]2(O)C(C)(C)C1=O	43706173	LSLHTELBIZLSNQ-KBPBESRZSA-N	284.308	0.518	50	1	CCGF	
CC1=NN(CC(=O)N/N=C/c2ccco2)C(=O)CC1	103220051	GMZLNQHTIGSESX-NTUHNPAUSA-N	262.269	0.728	50	1	CCGF	
CSC1=CC(=O)C=C([S@@](C)=O)C1=NNC(N)=O	2356479549	UWVQDKLIYCMDDV-QGZVFWFLSA-N	273.339	0.103	50	1	CCGF	
COC(=O)[C@@]1(C(F)(F)F)Nc2ccnn2C(N)=C1C#N	82053222	GZPMHOUKRHKBIG-VIFPVBQESA-N	287.201	0.434	50	1	CCGF	
C[C@@H]1C[C@H](O)[C@@]23O[C@@]4(O)C[C@@]12CC(=O)OO[C@]3(C)[C@H]4C	95911288	OZJXUDUREQNCKU-IFXWTDDCSA-N	284.308	0.508	50	1	CCGF	biogenic,in-vitro
CS(=O)(=O)/C=C\c1nc2ccc(C(=O)NN)cc2[nH]1	586927669	VGOOZVKGCYIFOT-PLNGDYQASA-N	280.309	0.182	50	1	CCGF	
Cc1nnsc1C1=NN[C@H]2SC(CCl)=NN12	103216869	NJXZCCISKDQYAV-SSDOTTSWSA-N	274.762	0.996	50	1	CCGF	
C=C1C(=O)O[C@H]2[C@@H]3[C@@H](C=C[C@]3(C)OO)[C@@](C)(O)[C@@H](O)C[C@H]12	2356733347	QCEPHEXVIOSVBR-OFTJPINFSA-N	296.319	0.650	50	1	CCGF	
N#CC1=C(N)[C@@H]2Cc3cc4c(cc3O[C@@H]2C=C1N)OCCO4	101008984	FTLFWYCUAOSWPL-NOZJJQNGSA-N	297.314	0.970	50	1	CCGF	
N#CC1=C(N)[C@@H]2Cc3ccc(O)cc3O[C@@H]2C=C1N	101033745	AUEMOMBYDNEBMB-NOZJJQNGSA-N	255.277	0.904	50	1	CCGF	
COc1ccc(/C=N/NC(=O)c2no[n+]([O-])c2C)cc1O	73298165	IETYEAKYJSAQOZ-AWNIVKPZSA-N	292.251	0.095	50	1	CCGF	
CC(=CC=O)Oc1ccc(C[C@H]2NC(=O)CNC2=O)cc1	2356587961	DKBNEMKHKSWKHG-CYBMUJFWSA-N	288.303	0.325	50	1	CCGF	
COc1c(C=NNC(N)=O)c(OC)c(OC)c2c1CCO2	254096566	WKWJJRZYLHOQJI-UHFFFAOYSA-N	295.295	0.650	50	3	CCGF	
O=C(N/N=C/NC(=O)c1cnccn1)c1cccc(F)c1	72118886	SWGXZWVOBXBJQO-UHFFFAOYSA-N	287.254	0.719	50	1	CCGF	
Cc1c(C(=O)N/N=C/c2ccc(C(=O)O)cc2)no[n+]1[O-]	73296357	JFUYIZNLPVPEME-AWNIVKPZSA-N	290.235	0.079	50	1	CCGF	
N#CC(C#N)=C/C(N)=C(/C#N)c1cc(O)c(O)c(O)c1	29747255	AURCEVGZZLSFSU-MDZDMXLPSA-N	268.232	0.970	50	1	CCGF	
N#CC1=C(N)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccccc1	4998538	MWEIRBYUVPKOKA-SECBINFHSA-N	281.275	0.314	50	1	CCGF	
C=CCNC(=S)NNC(=O)c1c(C)nc2sccn12	12971201	KONGQTGALJUHGP-UHFFFAOYSA-N	295.393	0.999	50	1	CCGF	
O=C(NO)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	27414863	WZFWZLSDPPTXBN-YCRREMRBSA-N	285.172	0.231	50	1	CCGF	
CCCC[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O	49033446	NGRINDLIVVIRGV-VDUILEQBSA-N	289.759	0.967	50	1	CCGF	
CC(C)(NC(=O)CCl)c1nc2cnnc(O)c2[nH]1	587009566	LMLUHFPESFNDTH-UHFFFAOYSA-N	269.692	0.649	50	1	CCGF	
CS(=O)(=O)/C=C/c1nc2ccc(C(=O)NN)cc2[nH]1	586927672	VGOOZVKGCYIFOT-SNAWJCMRSA-N	280.309	0.182	50	1	CCGF	
N[C@](CCCCB(O)O)(Cc1ccccc1)C(=O)O	170185232	JOGQQRRSKJIXDS-CYBMUJFWSA-N	265.118	0.654	50	1	CCGF	
Cn1nnnc1SCC(=O)N/N=C/c1ccccc1F	95563025	HMBYJFKSVNZCHG-AWNIVKPZSA-N	294.315	0.592	50	1	CCGF	
C[C@@]1(CCl)S[C@@H]2[C@@H](F)C(=O)N2[C@H]1C(=O)O	26166344	WZMQMLSZWGMDPI-QXCXTELSSA-N	253.682	0.690	50	1	CCGF	
CSS[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO	40380732	YELUDCBUXJZXEN-BKPPORCPSA-N	289.382	0.485	50	1	CCGF	
CCNC(=O)CCc1nc2ccc(C(=O)NN)cc2[nH]1	587230783	MPLHIEGSTCSBJU-UHFFFAOYSA-N	275.312	0.235	50	1	CCGF	
N#C/C(=C\c1ccccc1N1CCOCC1)C(N)=O	73199737	OPGFCGANXDXZOM-FMIVXFBMSA-N	257.293	0.915	50	1	CCGF	
Cc1nccn1CC(=O)NN/C=C1\C=CC=CC1=O	13123125	UQOYXKSSKJOTND-DHZHZOJOSA-N	258.281	0.391	50	3	CCGF	
O=C(O)[C@@H]1[C@@H]2C[C@H]3[C@@H]1C(=O)O[C@H]3[C@H]2Br	102839737	YAUZWMLHLWHCLG-IEMWZLDZSA-N	261.071	0.642	50	1	CCGF	
C[C@@H](F)[C@H](N)c1nc2ccc(C(=O)NN)cc2[nH]1	587123225	IHTCKSQCGFGUBC-ANLVUFKYSA-N	251.265	0.524	50	1	CCGF	
C[C@H](Br)c1nc2c(O)nc(=N)[nH]c2[nH]1	587008962	PQUOOXSGHVABLU-REOHCLBHSA-N	258.079	0.927	50	1	CCGF	
CN(C(=O)OC(C)(C)C)N(C#N)CC(=O)N1CCOCC1	299819039	BBNDBOWNUASXHH-UHFFFAOYSA-N	298.343	0.410	50	1	CCGF	
CNC(=O)[C@H]1C[C@H]1c1nc2ccc(C(=O)NN)cc2[nH]1	587235353	NYMLIHAQDQWTLV-SFYZADRCSA-N	273.296	0.016	50	1	CCGF	
C=C1C(=O)O[C@@H]2CC(C=O)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]12	2356408824	QNJSFOAJRKQNRB-VVSAWPALSA-N	278.304	0.912	50	1	CCGF	
CC1(C)OC(=O)C[C@@H]1c1nc2ccc(C(=O)NN)cc2[nH]1	586908085	IZHDBHUFOTYFQR-MRVPVSSYSA-N	288.307	0.976	50	1	CCGF	
C[C@@H]1O[C@H](Oc2ccc(C=CC#N)cc2)[C@H](O)[C@H](O)[C@H]1O	2356661589	HHRFWKLBYKKKMP-NJEAUENSSA-N	291.303	0.430	50	1	CCGF	
CC1(C)S[C@H]2[C@@H](Br)C(=O)N2[C@H]1O	27887390	MMESHHZNVFOBNQ-FUTKDDECSA-N	252.133	0.762	50	1	CCGF	
NNC(=O)N1N=C(c2cccs2)C[C@]1(O)C(F)(F)F	1857770326	PPCNZNPBGSYWNM-QMMMGPOBSA-N	294.258	0.992	50	1	CCGF	
N#CC1=C(N)Oc2nc(O)[nH]c(=O)c2[C@@H]1c1ccc[nH]1	583605	JDFXKPWIDOEFHR-ZETCQYMHSA-N	271.236	0.022	50	1	CCGF	
C=C1C(=O)O[C@@H]2CC(C=O)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@@H]12	2356408822	QNJSFOAJRKQNRB-KDBYPZKRSA-N	278.304	0.912	50	1	CCGF	
O=C(CCCCC(=O)N/N=C/c1ccccn1)NO	95809056	TWLRTROCEXLKME-NTEUORMPSA-N	264.285	0.598	50	1	CCGF	
NNC(=O)N1N=C(c2ccco2)C[C@@]1(O)C(F)(F)F	1857654845	APHLMNMEJGNMDA-MRVPVSSYSA-N	278.190	0.524	50	1	CCGF	
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCOCC1	1772628971	QOMFNBDKWIVRFI-YRNVUSSQSA-N	274.276	0.864	50	1	CCGF	
CN(C)CCCNC(=O)N/N=C/c1ccc(O)cc1	1642147	WXBUAOCBGGEJQV-XNTDXEJSSA-N	264.329	0.977	50	1	CCGF	
COC(=O)C(=O)[C@H](Cl)c1ccc2c(O)nc(O)nc2n1	587365757	GWTHAILGULOTDZ-ZCFIWIBFSA-N	297.654	0.458	50	1	CCGF	
O=C1N=C(O)/C(=C/NNC(=O)Nc2ccccc2)C(=O)N1	96930157	UTJBDGMRUXNEFF-UHFFFAOYSA-N	289.251	0.403	50	1	CCGF	
C[n+]1ccn(COCCCBr)c1/C=N/O	28768527	MCLQEZWXLXLBGD-UHFFFAOYSA-O	277.142	0.880	50	1	CCGF	
O=C(NCCNCCO)N/N=C/c1ccc(Cl)cc1	1642152	QUKXQDGKCXONGH-CXUHLZMHSA-N	284.747	0.555	50	1	CCGF	
OB(O)c1ccc(Cn2cc(-c3ccccn3)nn2)cc1	1857751184	ZKSMGNICWJQCDU-UHFFFAOYSA-N	280.096	0.068	50	1	CCGF	
CCOC(=O)C(CC1=C(C)C(=O)OC1=O)C(=O)OCC	98081908	JGGWJWXBHWDCNQ-UHFFFAOYSA-N	284.264	0.519	50	1	CCGF	
CCOC(=O)[C@]1(C/C(C)=N/NC(N)=O)C[C@@H](C)OC1=O	4351281	XOPNTYWNEXAJCP-ZSGCUCRKSA-N	285.300	0.306	50	3	CCGF	
CC(C)C(=O)C1=C(C=O)[C@@H]2CC[C@](C)(O)[C@H](O)[C@H]2O1	2356434470	SUDADFKUVQZYFC-IOEYQFCTSA-N	268.309	0.585	50	1	CCGF	
O=C(CCCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O	13683257	XNELIBGPKZNEOG-UHFFFAOYSA-N	280.667	0.707	50	1	CCGF	
CC1=CC(=O)/C(=C(\C)NNC(=O)c2cccnc2)C(=O)O1	104026278	PUPMMXSZNNPMMZ-XFXZXTDPSA-N	287.275	0.620	50	3	CCGF	
CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2B(O)O)cc1	1857586102	XMOQCYFKLKTWRB-LBPRGKRZSA-N	276.101	0.262	50	1	CCGF	
C[C@]1(c2ccccc2B(O)O)NCCc2ccc(O)cc21	963340001	DQMCRUSFKUOYCX-MRXNPFEDSA-N	283.136	0.481	50	1	CCGF	
C[C]1NC=CN1CC(=O)NN=Cc1ccc(O)cc1	2356821958	FIFDJXAVVVQQID-UHFFFAOYSA-N	259.289	0.728	50	1	CCGF	
Cc1nc(C(=O)NNC(=O)c2cccnc2)cs1	49340801	IMZMCNSVDMYBQP-UHFFFAOYSA-N	262.294	0.921	50	1	CCGF	
O=C(NCc1ccco1)C(=O)NN/C=C1\C=CC=CC1=O	138249958	DWJAUJHERQXPRX-CSKARUKUSA-N	287.275	0.096	50	3	CCGF	
O=C1C[C@]2(O)C=C(Br)C(=O)[C@@H](Cl)[C@@H]2N1	140190387	DGNZOHRSVDINIY-MHSYXAOVSA-N	280.505	0.075	50	1	CCGF	
CN[C@H](c1cccnc1)c1nc2ccc(C(=O)NN)cc2[nH]1	587223694	PNZXGXCQRAJGAD-CYBMUJFWSA-N	296.334	0.870	50	1	CCGF	
CCC[C@H](O)[C@H](Cl)[C@H](O)[C@H](O)[C@@H]1C[C@H](C)C(=O)O1	2356326536	XIQUQANJOXTRNR-OKDNFBLISA-N	280.748	0.428	50	1	CCGF	
CCOC(=O)C1=C(C)NC(=O)N(P(N)(N)=O)[C@H]1C	84724135	KZCDQZBZGDPDEK-LURJTMIESA-N	276.233	0.263	50	1	CCGF	
O=C(CCC(=O)N1CCC[C@H]1B(O)O)c1ccccc1	170084306	HWDDQAHIIBHBMA-ZDUSSCGKSA-N	275.113	0.653	50	1	CCGF	
CCC[C@H](O)[C@H](O)[C@H](Cl)[C@H](O)[C@H]1C[C@@H](C)C(=O)O1	2356746585	FASVNRLSSPXLJO-QFLRJNDWSA-N	280.748	0.428	50	1	CCGF	
CCOC(=O)[C@@]1(C/C(C)=N/NC(N)=O)C[C@@H](C)OC1=O	4351283	XOPNTYWNEXAJCP-ZLSUMSHXSA-N	285.300	0.306	50	3	CCGF	
Cc1nc(C(=O)NNC(=O)c2ccncc2)cs1	1857759476	GCMALCAPOYVWFT-UHFFFAOYSA-N	262.294	0.921	50	1	CCGF	
OB(O)c1cccc(Cn2cc(-c3ccccn3)nn2)c1	1857751688	ZZLWJMWNCWRWTC-UHFFFAOYSA-N	280.096	0.068	50	1	CCGF	
CC(=CC=O)Oc1ccc(C[C@@H]2NC(=O)CNC2=O)cc1	2356587962	DKBNEMKHKSWKHG-ZDUSSCGKSA-N	288.303	0.325	50	1	CCGF	
Cc1cnc2c(c1)C(=O)[C@@H]1N=CC=C(C=O)[C@@H]1C2=O	1857545514	NJVRPHUWIHPODD-CMPLNLGQSA-N	254.245	0.964	50	1	CCGF	
Nc1ccccc1C(=O)N/N=C/c1ccc2no[n+]([O-])c2c1	1772624161	VAHAMLJRBLZMKF-LZYBPNLTSA-N	297.274	0.807	50	1	CCGF	
C[C@H]1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)[C@H](O)CC[C@@]13C[C@]2(O)OO3	73330037	UKBRRPFBNDFXGR-SYZHZSSESA-N	298.335	0.898	50	1	CCGF	
CN1CCN(/C(N)=C(\C#N)C(=O)Nc2ccccc2)CC1	31900596	NMXZDSGVCJBORS-BUHFOSPRSA-N	285.351	0.566	50	1	CCGF	
N#CC1=C(Nc2ccccc2)/C(=C/NNCCO)C=NC1=O	13122015	YEIDOHMUSIYACL-ZHACJKMWSA-N	297.318	0.458	50	3	CCGF	
O=C(CCl)Nc1ccc2c(c1)C(=O)C(=O)NC2=O	13683260	ABLPSEBOBPAQGC-UHFFFAOYSA-N	266.640	0.317	50	1	CCGF	
NNC(=O)CN1C(=O)c2ccccc2N[C@@H]1c1ccco1	473135193	MDQVGUSMCWOBIW-ZDUSSCGKSA-N	286.291	0.836	50	1	CCGF	
CC(=O)O[C@@H]1C=C[C@@]2(CS)OO[C@H]1[C@@H]2[C@@H](C)O	2356795429	LZXXFLKICXCROS-ZHVGPZTNSA-N	260.311	0.484	50	1	CCGF	
NC(=O)COc1ccccc1/C=N/NC(=O)c1ccccn1	95809325	JEYGVTLBOHVCMD-GIJQJNRQSA-N	298.302	0.710	50	1	CCGF	
Cc1c(C(=O)N/N=C/c2ccccc2O)no[n+]1[O-]	73311177	DPVAGYDPVXAHRY-WUXMJOGZSA-N	262.225	0.086	50	1	CCGF	
O=C1C=CC=C/C1=C\NNC(=O)[C@H](O)c1ccccc1	4900895	WDUDBCAWCZZZAZ-IEZBTEQYSA-N	270.288	0.920	50	3	CCGF	
C[C@@]12OC(=O)[C@]1([C@@H](O)C1CCC1)NC(=O)[C@@H]2CCCl	49037277	NMGZJPMQASKRHO-VDUILEQBSA-N	287.743	0.577	50	1	CCGF	
O=C(NN[C@H]1CC(=O)N(c2ccccc2)C1=O)c1ccco1	242415	CLEKDUYIPQKABN-NSHDSACASA-N	299.286	0.846	50	3	CCGF	
Nc1nccnc1C(=O)NNC(=O)c1ccc(F)cc1F	1857646835	MBATUAITGJPHES-UHFFFAOYSA-N	293.233	0.412	50	1	CCGF	
O=C(CCCCCC(=O)N/N=C/c1ccc[nH]1)NO	95809378	GRUUTDSPUXHIDI-NTEUORMPSA-N	266.301	0.921	50	1	CCGF	
COC(=O)CN1C(=O)/C(=N\NC(=O)OC)c2ccccc21	102656697	KGYZODQAZOQJSA-KAMYIIQDSA-N	291.263	0.266	50	3	CCGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NCCO	1857595058	JPFQDLXHWUKNIH-FPYGCLRLSA-N	293.235	0.021	50	1	CCGF	
CC1(C)CC[C@H](O)[C@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@H]13	31998375	DOHIWMLRTRMJIJ-HJHSNUOESA-N	280.320	0.790	50	1	CCGF	
CCOC(=O)C[C@@H](O)COC(=O)C=CCCl	2356424903	YQZICEWUDHFMQN-MRVPVSSYSA-N	250.678	0.639	50	1	CCGF	
Cc1c(C(=O)N/N=C/c2ccc3c(c2)OCO3)no[n+]1[O-]	73313618	PRJAGERNQGPSAM-WLRTZDKTSA-N	290.235	0.109	50	1	CCGF	
NNC(=O)c1nnc(O)c2nc(-c3ccccc3)ncc12	1911583854	GRFNJYXEZXVBCA-UHFFFAOYSA-N	282.263	0.396	50	1	CCGF	
CC(=O)N[C@@H](C)C(=O)N(C)/N=N/c1ccc(C(N)=O)cc1	40938201	HNGFXPCWGXNEKS-ZQHZZJAZSA-N	291.311	0.767	50	1	CCGF	
N[C@H](CCC(=O)O)C(=O)NNc1ccccc1O	1857537866	VIRYBKTZGCBFEU-SSDOTTSWSA-N	253.258	0.027	50	1	CCGF	
O=C(Nc1cccc(B(O)O)c1)c1cccc([N+](=O)[O-])c1	169879892	CDDRTSLGCOBFGO-UHFFFAOYSA-N	286.052	0.527	50	1	CCGF	
Cc1c(/C=N/NC(=O)Cc2ccccc2)no[n+]1[O-]	169352094	OULSUZYVQYHFGB-MDWZMJQESA-N	260.253	0.309	50	1	CCGF	
C[C@@]1(C(=O)O)Cc2cc(O)c(O)cc2[C@@H]2[C@@H](Cl)C(=O)N21	1857556958	ZVRMIXXSFYBJQU-BREBYQMCSA-N	297.694	0.988	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3ccc(O)cc3O[C@@H]2C=C1N	101033749	AUEMOMBYDNEBMB-TVQRCGJNSA-N	255.277	0.904	50	1	CCGF	
NNC(=O)c1ccc2nc(C[C@@H]3COCCO3)[nH]c2c1	586910165	MPVOSVUERXISIJ-SECBINFHSA-N	276.296	0.124	50	1	CCGF	
CCNC(=O)/C(C#N)=C(\N)c1cc(O)c(O)c([N+](=O)[O-])c1	1857602858	PWTSBMOVSDZTGF-YFHOEESVSA-N	292.251	0.335	50	1	CCGF	
CC(C)(NC(=O)CCl)c1nc2c(O)nc(=N)[nH]c2[nH]1	587009586	MKLBYDONHFJWKJ-UHFFFAOYSA-N	284.707	0.061	50	1	CCGF	
COC(=O)[C@]12C[C@@H](c3ccccc31)[C@H]1C(=O)OC(=O)[C@@H]12	102968245	BHFQMBLZJCNYDH-HEVDRARRSA-N	272.256	0.914	50	1	CCGF	
NNC(=O)c1ccc2nc(-c3csc(O)n3)[nH]c2c1	587016354	ABRKUBNZWIVCDQ-UHFFFAOYSA-N	275.293	0.996	50	1	CCGF	
N#CC[n+]1ccc(C(=O)NNCc2ccccc2)cc1	28475109	CJIHNFZPBJDXFS-UHFFFAOYSA-O	267.312	0.932	50	1	CCGF	
CCOC(=O)Cc1nc2ccc(C(=O)NN)cc2[nH]1	587777574	ROHWDGDCGCSSSZ-UHFFFAOYSA-N	262.269	0.272	50	1	CCGF	
CSCC[C@@H](NC(=O)N(CCCl)N=O)C(N)=O	27983116	GNHRMHXXCQETHL-ZCFIWIBFSA-N	282.753	0.525	50	1	CCGF	
C[C@@H](I)[C@H]1OC[C@@H](CO)O1	15848250	LTINPJMVDKPJJI-PBXRRBTRSA-N	258.055	0.544	50	1	CCGF	in-man
O=C(CCCCC(=O)N/N=C/c1ccc(CO)o1)NO	95808558	LWXZLYHYCBLZDZ-NTUHNPAUSA-N	283.284	0.288	50	1	CCGF	
N#CC1=C(N)[C@H]2Cc3c(O)cc(O)cc3O[C@H]2C=C1N	101033680	UEWISDVWRQYROI-SDBXPKJASA-N	271.276	0.610	50	1	CCGF	
COc1cc(O)c(/C=N/NC(=O)NO)c(OC)c1	27417265	PFUSMHHOQWRWAP-VZUCSPMQSA-N	255.230	0.432	50	1	CCGF	
NNC(=O)c1ccc2nc(CC3CC(N)C3)[nH]c2c1	587255599	RPKZVRLJWPHZDH-UHFFFAOYSA-N	259.313	0.446	50	1	CCGF	
Cn1nnnc1SCC(=O)N/N=C/c1ccccc1O	95559101	VZIAZQPTXLGJBM-WUXMJOGZSA-N	292.324	0.158	50	1	CCGF	
[C-]#[N+]C[C@H]1O[C@@H](n2cc(C)c(O)nc2=O)C[C@H]1N[N+]#N	377807470	GFLVXVNKLAHROU-IWSPIJDZSA-O	277.264	0.190	50	1	CCGF	
N[C@@H](CCC(=O)NNc1ccccc1O)C(=O)O	58494465	CRSVHQICRXRCEP-ZETCQYMHSA-N	253.258	0.027	50	1	CCGF	
N[C@H](Cc1ccc(O)cc1)C(=O)NN/C=C1\C=CC=CC1=O	138255986	VMZKLEQBXYNPIB-IEZBTEQYSA-N	299.330	0.462	50	3	CCGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@@H]1Cl	26173337	RHPYWNXOKZLKEM-GOZTUDAPSA-N	269.692	0.296	50	1	CCGF	
Nc1cccc(C(=O)N/N=C/c2ccc3no[n+]([O-])c3c2)c1	1772604099	FTSSYECLFVHVTO-LZYBPNLTSA-N	297.274	0.807	50	1	CCGF	
CC1=NC=C(CO)/C(=C/NNC(=O)c2ccoc2C)C1=O	137040865	CAPLFAMTOCDJHE-SDQBBNPISA-N	289.291	0.626	50	3	CCGF	
C[C@H](CS)C(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O	1857604664	SYBMBVLEALMERL-KCJUWKMLSA-N	285.149	0.431	50	1	CCGF	
CO[P@](=O)(O)N(C)NC(=O)[C@@H](N)CC(C)C	5759590	JGZNDHCOJBAROW-ZETCQYMHSA-N	253.239	0.070	50	1	CCGF	in-vitro
C[C@@H](NNC(=O)c1ccc[n+]([BH2-]C#N)c1)c1ccccc1	299844937	VQFUBYDPGHLGIU-GFCCVEGCSA-N	280.140	0.383	50	1	CCGF	
O=C(CNC1CCCCCC1)N1CCC[C@H]1B(O)O	170068372	DGGYQQCWHVPZRV-LBPRGKRZSA-N	268.166	0.302	50	1	CCGF	in-vivo
NNC(=O)CNC(=O)c1cccc(C(F)(F)F)c1	35259125	XHCMPXCFFWSJLI-UHFFFAOYSA-N	261.203	0.425	50	1	CCGF	
CCCCNC(=O)N/N=C/c1ccc2no[n+]([O-])c2c1	29565481	FDGCEPNGBKLRBD-RIYZIHGNSA-N	277.284	0.894	50	1	CCGF	
O=c1nc(O)ccn1[C@H]1C[C@@H]2[C@@H](Cl)C[C@H]1[C@H]2CO	473113310	FOBLCYHHOHYERK-WYCDGMCDSA-N	270.716	0.746	50	1	CCGF	
N#CC1=C(N)[C@@H]2Cc3cc(O)ccc3O[C@H]2C=C1N	101006877	RRLOWBMAQMLLFR-RNCFNFMXSA-N	255.277	0.904	50	1	CCGF	
CN(C)CCSSCCNC(=O)[C@@H]1CNC(=O)C1	618010470	XZABBXLHOXANIP-VIFPVBQESA-N	291.442	0.182	50	1	CCGF	
CCN(CC)CC[C@](N)(CCCCB(O)O)C(=O)O	170183253	PTSLRKWVFCQFLK-GFCCVEGCSA-N	274.170	0.144	50	1	CCGF	
CC[C@@H]1C/C(=N\NC(N)=O)[C@@H](NNC(N)=O)[C@@H](C)C1	38807222	JEZGJNFSDKQEDR-LAYCNLHOSA-N	270.337	0.008	50	1	CCGF	
C[C@@H]1CC[C@H]2[C@H](O)[C@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	43279068	CKUSGFVLWRBEOJ-JOUGLVKWSA-N	286.324	0.912	50	1	CCGF	
CC(C)CC(=O)C1=C(C=O)[C@@H]2CC[C@@](C)(O)[C@@H](O)[C@@H]2O1	14922966	PJOMFJVGPWAFIC-FESTWEEDSA-N	282.336	0.975	50	1	CCGF	
NNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N	1772657677	AMLSQBPCISTRCH-AWEZNQCLSA-N	298.346	0.600	50	1	CCGF	
Cc1c(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)no[n+]1[O-]	169350464	QOMRIFUXHXJSMW-WUXMJOGZSA-N	291.223	0.289	50	1	CCGF	
N[C@@H](CCC(=O)NNc1ccc(C(=O)O)cc1)C(=O)O	8378827	GCENCHHONAGMNP-VIFPVBQESA-N	281.268	0.020	50	1	CCGF	endogenous,in-man
CCOC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(C)=O	28766926	GNZLCSKSLUDIRT-LBPRGKRZSA-N	293.323	0.511	50	1	CCGF	
O=C1CC[C@@H](C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)N1	1911584880	TXJHJEFPMWLGPS-JLATVTFTSA-N	276.252	0.324	50	1	CCGF	
O=C(CCCCC(=O)N/N=C/c1cccc(O)c1)NO	95809786	NBASXHACVJBFKY-NTEUORMPSA-N	279.296	0.908	50	1	CCGF	
NNC(=O)C(=O)n1nc2cc1Oc1ccc(F)cc1-2	587873950	QGUJHCQIUNNOSW-UHFFFAOYSA-N	262.200	0.425	50	1	CCGF	
NC(=O)c1cc(CI)[nH]n1	27724093	XTNLZNAWBGTTRC-UHFFFAOYSA-N	251.027	0.444	50	1	CCGF	
CC(=O)O[C@@H]1C=C[C@@]2(CS)OO[C@H]1[C@@H]2[C@H](C)O	2356795427	LZXXFLKICXCROS-QXFVGKKJSA-N	260.311	0.484	50	1	CCGF	
O=[P@@]1(N(CCCl)CCCl)NC[C@H](O)CO1	1566177	ABKIRZLNZHUENW-ZIDLFYJRSA-N	277.088	0.855	50	1	CCGF	
CCOc1cc(C(=O)NN=C(N)N)nc2ccc(F)cc12	29544244	ORZXQYMNULLMLW-UHFFFAOYSA-N	291.286	0.691	50	1	CCGF	
OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1	198396086	DYVLARRBNBVUFX-OWOJBTEDSA-N	256.066	0.948	50	1	CCGF	
N[C@@H](Cc1ccc(O)cc1)C(=O)NN/C=C1\C=CC=CC1=O	138255892	VMZKLEQBXYNPIB-WONIAPNHSA-N	299.330	0.462	50	3	CCGF	
C[C@H](CS)C(=O)N[C@H](B(O)O)c1ccc(F)cc1	1857553672	CDDJMEDWZMPIRW-XCBNKYQSSA-N	271.122	0.561	50	1	CCGF	
O=C1NCCC[C@@H]1C(=O)N/N=C\c1cccc([N+](=O)[O-])c1	33600706	HYDVGLHZTPKMFG-LWHXSLQUSA-N	290.279	0.571	50	1	CCGF	
Cc1cn(CCC(=O)NN=C2CCCC2)c(=O)nc1O	653791839	CYNGODLRSCEKDM-UHFFFAOYSA-N	278.312	0.694	50	1	CCGF	
CC[N+]1(CC(=O)c2ccc(B(O)O)cc2Cl)CC1	957558468	KLRZPTMAXAMENA-UHFFFAOYSA-N	268.529	0.053	50	1	CCGF	
COc1ccc(/C=N\NC(=O)C2=NNC(=O)[C@H]2C)cc1	101360436	CTZPLJPITDBMHQ-DPVXPKBMSA-N	274.280	0.267	50	3	CCGF	
CO[C@@H]1C2=COC(C)=CC2=C(C=O)C(=O)[C@]1(C)O	2356595340	CWVBDWQKTDGMNY-OLZOCXBDSA-N	250.250	0.649	50	1	CCGF	
C[C@@H](Cl)[C@@H](C)NC[C@@H](O)Cn1ccnc1[N+](=O)[O-]	26576685	VWGVSFIEURMXPF-IWSPIJDZSA-N	276.724	0.758	50	1	CCGF	
CS(=O)(=O)c1csc(C(=O)NN)c1-n1cccc1	20286673	YBJGDDNITIBKDY-UHFFFAOYSA-N	285.350	0.546	50	1	CCGF	
CC(C)(C)NC(=O)c1ncn2c(=O)n(CCCl)nnc12	28771228	AAHHIAHEQQAJMM-UHFFFAOYSA-N	298.734	0.053	50	1	CCGF	
COC(=O)CCC[C@@H]1C(=O)C[C@H](O)[C@@H]1/C=C/C=O	231929926	GMLSPPGVFGIUKF-ZPHWARBRSA-N	254.282	0.651	50	1	CCGF	
CC(C)(O)C=CC1=CC(=O)[C@](C)(O)[C@@H](Cl)[C@H]1O	2356469143	BEHCJZAKUQKRSB-NHCYSSNCSA-N	260.717	0.542	50	1	CCGF	
O=C1C[C@]2(O)C=C(Cl)C(=O)[C@@H](Br)[C@@H]2N1	140190211	LSHMUEGLZZZABP-MHSYXAOVSA-N	280.505	0.075	50	1	CCGF	
C[C@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1ccccc1F	299844933	RXEYCCRTBQMRJG-NSHDSACASA-N	298.130	0.522	50	1	CCGF	
NNC(=O)CCC(=O)n1ncc2ccc(Cl)cc2c1=O	587652350	PMMAJWRXQSZLDU-UHFFFAOYSA-N	294.698	0.460	50	1	CCGF	
O=C(CCCCCC(=O)N/N=C/c1cccnc1)NO	95808753	PVNZBFHOZPNANJ-XNTDXEJSSA-N	278.312	0.988	50	1	CCGF	
Cc1nc(C(=O)NNC(=O)c2ccccn2)cs1	49340627	YCECXMLDXREWSZ-UHFFFAOYSA-N	262.294	0.921	50	1	CCGF	
CSc1cc(O)cc([S@](C)=O)c1NNC(N)=O	36406981	TTZKZGKEHROIHW-QGZVFWFLSA-N	275.355	0.847	50	1	CCGF	
N#C/C(=C\c1ccc([C@@H](O)P(=O)(O)O)cc1)C(N)=O	1622588	SMADCEBBMDVFEP-NKLKJHRZSA-N	282.192	0.247	50	1	CCGF	
O=NN(CCCl)C(=O)NCCC(=O)NCCCl	26014330	VQUQJSVUASTLIO-UHFFFAOYSA-N	285.131	0.663	50	1	CCGF	
N=c1nc(O)c2nc(/C=C/CBr)[nH]c2[nH]1	586973349	IEGBNALEYUIFCS-OWOJBTEDSA-N	270.090	0.879	50	1	CCGF	
C=C(NC(C)=O)c1nc2ccc(C(=O)NN)cc2[nH]1	587202240	BZDCDLJVONERKZ-UHFFFAOYSA-N	259.269	0.273	50	1	CCGF	
CC=CC1=C(Cl)[C@H](O)[C@@H](Cl)[C@@]1(O)C(=O)O	2356788894	CQCJNRAGFPJOFU-LKEWCRSYSA-N	253.081	0.853	50	1	CCGF	
Cc1cc(C(=O)NN/C=C2\C=CC=C([N+](=O)[O-])C2=O)n[nH]1	13118367	UOQMSCQFYWYEKB-SOFGYWHQSA-N	289.251	0.136	50	3	CCGF	
C=C1C(=O)O[C@@H]2CC(C=O)=CCC[C@]3(C)O[C@@H]3[C@H](O)[C@H]12	2356408821	QNJSFOAJRKQNRB-HVNMYJMUSA-N	278.304	0.912	50	1	CCGF	
CC(=O)O[C@H](C)[C@@H]1[C@H]2OO[C@@]1(CS)C=C[C@H]2O	2356791545	IRRMFNNBOISQCO-MBSJRHIBSA-N	260.311	0.484	50	1	CCGF	
O=C1OC(=O)c2cc(-c3nc4c(O)nc(O)nc4[nH]3)ccc21	586905765	BFOZJUFRYPKTAS-UHFFFAOYSA-N	298.214	0.742	50	1	CCGF	
O=C1NCCC[C@H]1C(=O)N/N=C\c1cccc([N+](=O)[O-])c1	33600707	HYDVGLHZTPKMFG-SHLUWWQESA-N	290.279	0.571	50	1	CCGF	
C[C@H](Cc1nc2ccc(C(=O)NN)cc2[nH]1)N(C)C	587189248	ALWMFOWNROKCHE-MRVPVSSYSA-N	261.329	0.659	50	1	CCGF	
COC(=O)[C@H](CCCNC(=N)CCl)NC(C)=O	95584761	SQUOCPFDXIFYEO-QMMMGPOBSA-N	263.725	0.250	50	1	CCGF	
O=P(O)(O)c1cccc([C@H](Cl)P(=O)(O)O)c1	27560092	OHIJOFJUQRIKKP-SSDOTTSWSA-N	286.544	0.905	50	1	CCGF	
O=C(C(Cl)Cl)N(O)CCCP(=O)(O)O	28522316	KMYGXVTWNPXOEZ-UHFFFAOYSA-N	266.017	0.576	50	1	CCGF	
NNC(=O)c1ccc2nc(C[C@H]3COCCO3)[nH]c2c1	586910166	MPVOSVUERXISIJ-VIFPVBQESA-N	276.296	0.124	50	1	CCGF	
C=C(C=O)[C@@H]1[C@@H](O)C[C@@]2(C)[C@H](O)CCC(=C)[C@H]2[C@H]1O	238782430	FBRQQMLZTXBPSB-RHTUOURWSA-N	266.337	0.817	50	1	CCGF	
CO[C@H]1C2=COC(C)=CC2=C(C=O)C(=O)[C@]1(C)O	2356595342	CWVBDWQKTDGMNY-STQMWFEESA-N	250.250	0.649	50	1	CCGF	
CC(C)(C[C@H](O)C#N)/[N+]([O-])=[N+](\[O-])C(C)(C)C[C@H](O)C#N	73295667	ZXDZGTSSYWKDLT-UEUYLTAHSA-N	284.316	0.566	50	1	CCGF	
CC(C)(CCl)NC[C@@H](O)Cn1ccnc1[N+](=O)[O-]	26579445	JTTQSKWVPOGJOV-MRVPVSSYSA-N	276.724	0.759	50	1	CCGF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C=O)C[C@H](O)[C@H]12	2356466385	CVISOHZWXIVDFN-MJBXVCDLSA-N	278.304	0.673	50	1	CCGF	
CC[C@H]1C/C(=N\NC(N)=O)[C@@H](NNC(N)=O)[C@@H](C)C1	38807221	JEZGJNFSDKQEDR-OUWKBHHOSA-N	270.337	0.008	50	1	CCGF	
O=C(CCCCC(=O)N/N=C/c1ccco1)NO	95808614	KVAQBBAOIMDBEU-XYOKQWHBSA-N	253.258	0.796	50	1	CCGF	
Cc1nc2c(n1C)C(=O)c1c(nc(CCl)n1C)C2=O	27707764	JDXKLJMZNPIZJM-UHFFFAOYSA-N	278.699	0.976	50	1	CCGF	
CNC(NCCNCc1ccc(COC)o1)=C(C#N)C#N	13825539	FPHMMAIDSAXEBK-UHFFFAOYSA-N	289.339	0.583	50	1	CCGF	
C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O)CC[C@@]13C[C@]2(O)OO3	73330030	UKBRRPFBNDFXGR-LVWOXDSASA-N	298.335	0.898	50	1	CCGF	
NNC(=O)c1cc(-c2ccc(-n3ccnc3)cc2)n[nH]c1=O	1613058	XRTRDBCQUNESJT-UHFFFAOYSA-N	296.290	0.226	50	1	CCGF	
O=C(NN/C=N/Cc1ccccn1)c1ccncc1	28648343	XQOWKITYGSKHHU-UHFFFAOYSA-N	255.281	0.940	50	1	CCGF	
C[C@@H]1C[C@H](O)[C@@]23O[C@@]4(O)C[C@]12CC(=O)OO[C@@]3(C)[C@H]4C	2356420840	OZJXUDUREQNCKU-RFADJSIASA-N	284.308	0.508	50	1	CCGF	
C[C@@]12CCCC[C@@]1(O)[C@@H](Cl)C(=O)[C@@H](C(N)=O)C2	13742777	XYIXITXUJORHQI-JMWNJNDNSA-N	259.733	0.980	50	1	CCGF	
OB(O)c1ccc(Cn2cc(-c3cccs3)nn2)cc1	1857638257	JETNNMNAWZHTBP-UHFFFAOYSA-N	285.137	0.735	50	1	CCGF	
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C=O)C[C@@H](O)[C@@H]12	85889881	FTVFIDZKMCRXFP-BMYKJWFHSA-N	278.304	0.912	50	1	CCGF	
C[C@H](F)[C@H](N)c1nc2ccc(C(=O)NN)cc2[nH]1	587123270	IHTCKSQCGFGUBC-CDUCUWFYSA-N	251.265	0.524	50	1	CCGF	
N=c1cc2nc(CCNC(=O)CBr)[nH]c2c[nH]1	586971015	KHNYWHVFDVAHJN-UHFFFAOYSA-N	298.144	0.424	50	1	CCGF	
CCc1nn(CCSS(=O)(=O)O)c(=N)s1	102240752	RORTWRQVEQMNCQ-UHFFFAOYSA-N	269.373	0.522	50	1	CCGF	
Cc1nc(C(=O)NNC(=O)CN)cc2c1[nH]c1ccccc12	73139470	GVBJXMGVVOVUAR-UHFFFAOYSA-N	297.318	0.744	50	1	CCGF	
NNC(=O)Cc1nc(O)c2c3c(sc2n1)CCCC3	299823196	DEFBUEDMOBOKPG-UHFFFAOYSA-N	278.337	0.808	50	1	CCGF	
Cn1cc(CN(CCCl)CCCl)c(=O)[nH]c1=O	169332255	AVQSJLFYXJNZHI-UHFFFAOYSA-N	280.155	0.353	50	1	CCGF	
CCOCCOCc1nc2ccc(C(=O)NN)cc2[nH]1	587779251	WTOOANYLWRVWHS-UHFFFAOYSA-N	278.312	0.720	50	1	CCGF	
COC1=CC=C/C(=C\NNC(=O)c2ccncc2)C1=O	33849715	AFMANPBPELTUQS-PKNBQFBNSA-N	271.276	0.869	50	3	CCGF	
C[C@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)c1cccc(F)c1	299844878	HXBFVZAXZOHQBC-NSHDSACASA-N	298.130	0.522	50	1	CCGF	
CNC(=S)NNC(=O)c1c(C)nc2sccn12	12971200	QAGCSZMGRHTHGV-UHFFFAOYSA-N	269.355	0.443	50	1	CCGF	
O=C(NN/C=C1\C=CC=CC1=O)NN/C=C1\C=CC=CC1=O	4706118	HNRJYPQCJIHOQW-WGDLNXRISA-N	298.302	0.453	50	3	CCGF	
O=C(O)CCCNC(=O)N/N=C/c1ccccc1O	28643575	PTFOIYWQWVUHML-RIYZIHGNSA-N	265.269	0.890	50	1	CCGF	
CC1=C(NCCCl)C(=O)c2cnn(C)c2C1=O	27996710	GDCSHQDLBLQTGY-UHFFFAOYSA-N	253.689	0.902	50	1	CCGF	
CCOC(=O)[C@@]1(C/C(C)=N/NC(N)=O)CC(C)(C)OC1=O	4351287	MHNZCEINHSKBOX-MGMWDDNKSA-N	299.327	0.696	50	3	CCGF	
Cc1c(C(=O)N/N=C/c2cccc(O)c2)no[n+]1[O-]	95592125	CWZGRLWTMYJJGW-WUXMJOGZSA-N	262.225	0.086	50	1	CCGF	
O=C(CCCCC(=O)N/N=C/c1cc(O)ccc1O)NO	95808762	WOIVZIDUOPZNCP-RIYZIHGNSA-N	295.295	0.614	50	1	CCGF	
COc1ccc(B(O)O)cc1[C@@H]1NCCc2ccc(O)cc21	963329711	RJTXHRWTKYCLEF-MRXNPFEDSA-N	299.135	0.316	50	1	CCGF	
NC(=O)NC(=O)c1ccc(O)c(NC(=O)CCl)c1	40428727	CQBMMTSKJSJVLG-UHFFFAOYSA-N	271.660	0.378	50	1	CCGF	
CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C\c1ccco1	100508090	LCISRSDCGKLTOE-QVASGMJFSA-N	262.269	0.632	50	1	CCGF	
CN(C)CCS(=O)(=O)CCCCN=C=S	1857545086	MVQQJPRZBUQGDW-UHFFFAOYSA-N	250.389	0.846	50	1	CCGF	
CN(C)P(=O)(NC(=O)c1cccn1C)N(C)C	17595802	GBLGZPXGUNUISJ-UHFFFAOYSA-N	258.262	0.986	50	1	CCGF	
N#CC1=C(N)[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2C=C1N	101033681	UEWISDVWRQYROI-AMIZOPFISA-N	271.276	0.610	50	1	CCGF	
C[C@@H]1C[C@H](O)[C@@]23O[C@@]4(O)C[C@]12CC(=O)OO[C@]3(C)[C@H]4C	2356420841	OZJXUDUREQNCKU-SRGWZUCZSA-N	284.308	0.508	50	1	CCGF	
O=C(Cn1ccnc1)NNc1nncc2ccccc12	84618864	HPSFKWOQZBMFTB-UHFFFAOYSA-N	268.280	0.970	50	1	CCGF