smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@@H]1O	253633210	FHXFSPPQJBQFBP-BOOVHONESA-N	439.018	0.683	50	1	ICGF	
CCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)C1	26292033	OFSJJQLAWXQUJI-WBNFOWLQSA-N	439.018	0.828	50	1	ICGF	
C=C1C[C@H](OC(=O)[C@@](C)(Cl)CO)[C@H]2C(=C)C(=O)O[C@H]2[C@@H]2[C@@H]1[C@H](O)C[C@]2(O)CCl	238739575	PTPMJDMJXCGIEW-UPQQBSCGSA-N	435.300	0.913	50	1	ICGF	
Nc1nonc1-n1nnc(C(=O)NNC=C2C=CC(=O)C=C2)c1COc1ccc(F)cc1	13122538	OJHHUFSKLNJYKW-UHFFFAOYSA-N	438.379	0.764	50	3	ICGF	
CCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1	253665421	OFSJJQLAWXQUJI-IHPJJTNOSA-N	439.018	0.828	50	1	ICGF	
NC1=N[C@H]2c3c([nH]c(Br)c3Br)C(=O)N3C[C@H](Cl)[C@H](O)[C@@]23N1	14966332	HWUWOVNYRVOXGA-IWUAGHEISA-N	439.495	0.633	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@@H]3O[C@]3(C)[C@]21O	257777855	ZKXZLEVGQXDZEP-SIBZWKQSSA-N	428.865	0.215	50	1	ICGF	
O=C(NNC(=O)c1ccccc1F)c1cccc(NS(=O)(=O)c2cnc(O)nc2O)c1	1857629640	ULXJRJZLLNZFLG-UHFFFAOYSA-N	447.404	0.903	50	1	ICGF	
CCN(CC)C1=CC(=O)/C(=C/NNC(=O)c2nnn(-c3nonc3N)c2C(C)C)C=C1	15837299	QRUBDSKADDTICY-ZRDIBKRKSA-N	427.469	0.839	50	3	ICGF	
COC1=C/C(=C/NNC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)C=CC1=O	15879017	WBXZRZUQPFYUMJ-CMDGGOBGSA-N	426.418	0.749	50	3	ICGF	
N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@]12C(=O)N(CCBr)c1ccccc12	98082690	VFWKTZLWMUMEQU-QGZVFWFLSA-N	430.218	0.177	50	1	ICGF	
CC(=O)OC[C@H]1O[C@@H](OC(C#N)=C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	143357572	LUPXTQBQMNOAHL-UJWQCDCRSA-N	427.406	0.904	50	1	ICGF	
COc1c(N[C@@H](CC(C)C)C(=O)NNC(=O)/C=C/S(=O)(=O)c2ccccc2)c(=O)c1=O	102896325	HDHAJSWJBQXHRC-HBWSCVEGSA-N	449.485	0.253	50	1	ICGF	
CN(Cc1c(C(=O)NN/C=C2\C=CC=CC2=O)nnn1-c1nonc1N)C1CCCCC1	104005775	SMHMIXBOAMNNHO-ACCUITESSA-N	439.480	0.810	50	3	ICGF	
C=C1C[C@H](OC(=O)[C@@H](OCC)[C@H](C)O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl	238754377	IIQFAWLEXMOBLV-CGGAZZGXSA-N	444.908	0.709	50	1	ICGF	
CCCC[C@@H]1CCN[C@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)C1	26375780	OFSJJQLAWXQUJI-LHGPDUSUSA-N	439.018	0.828	50	1	ICGF	
N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@@]12C(=O)N(CCBr)c1ccccc12	98082691	VFWKTZLWMUMEQU-KRWDZBQOSA-N	430.218	0.177	50	1	ICGF	
Cc1cn([C@H]2C[C@@H](O)[C@@H](C(=O)Nc3ccc(NC(=O)N(C)N=O)cc3)O2)c(=O)[nH]c1=O	169330060	KBQVOZAJOMNNLO-MCIONIFRSA-N	432.393	0.277	50	1	ICGF	
CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)N/N=C/c1ccccc1O	1857645866	NOLCRMFUYMSPID-LPYMAVHISA-N	442.476	0.859	50	1	ICGF	
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2sccc2CNC(=O)CCl)n1	103196208	TWSXETSQKRFDFU-UHFFFAOYSA-N	449.898	0.921	50	1	ICGF	
O=c1cc(-c2ccc(O)c(O)c2)c2c(OO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)cc(O)cc2o1	2356337921	HRQRRWLXKJXUIZ-JZOCTASASA-N	434.353	0.326	50	1	ICGF	
O=c1cc(-c2ccc(O)c(O)c2)c2c(OO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2o1	1772490976	HRQRRWLXKJXUIZ-RHMWYWNKSA-N	434.353	0.326	50	1	ICGF	
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@@H]2OC(=O)[C@@](O)(CCl)[C@H]21	2356499649	HSOJRMNHOGONLF-HHGNXTJHSA-N	426.849	0.940	50	1	ICGF	
O=C(NC[C@H](O)CO)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1[N+](=O)[O-]	28259740	STDJLRWWBPNRAI-VIFPVBQESA-N	425.225	0.870	50	1	ICGF	
COc1cc(OO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1	2356337877	GBPGQCGEJYVXSH-CXTHYWKRSA-N	448.380	0.629	50	1	ICGF	
CC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(=O)c2ccccc2)cs1	28712146	JMDKLPDVAQXYMC-UHFFFAOYSA-N	446.518	0.750	50	1	ICGF	
Cc1cc2c(c(C)c1CCCl)C(=O)[C@@](C)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2	2356721601	JYCHXTVTDKYQOM-CLQZCDCCSA-N	428.909	0.646	50	1	ICGF	
CC(C)c1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1	33361244	YJTCCFMESXZZHG-JJFYIABZSA-N	439.480	0.952	50	1	ICGF	
Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O	170171165	UVXMXEBUOPGXBG-ZGMNHVEMSA-N	430.530	0.044	50	1	ICGF	
CC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1B(O)O	1772598528	MCWWGRQMHSBINB-BQFCYCMXSA-N	447.345	0.155	50	1	ICGF	
N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@@]12C(=O)N(CCCBr)c1ccccc12	98084678	DVHZRTZHRSKWKE-SFHVURJKSA-N	444.245	0.567	50	1	ICGF	
O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)CCCC2)[C@@H](O)O1	36092983	GFJVEQNTNYTSIH-LPHOPBHVSA-N	425.441	0.911	50	1	ICGF	
CC(=O)O[C@@H]1C[C@@]23C[C@](C)(O)[C@@H](CC[C@@H]2[C@](C)(O)[C@@H]2[C@H](Cl)[C@H](O)C(C)(C)[C@@]21O)[C@@H]3O	2356713499	KNLXIXXJJNKJQI-QEMFFBESSA-N	446.968	0.956	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@@](O)(CCl)[C@@H]1[C@@H](O)[C@@H]3O[C@@]3(C)[C@@]21O	195485072	ZKXZLEVGQXDZEP-ZYIZBFRUSA-N	428.865	0.215	50	1	ICGF	
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@@H]2OC(=O)[C@](O)(CCl)[C@@H]21	2356499653	HSOJRMNHOGONLF-VOQVZEDJSA-N	426.849	0.940	50	1	ICGF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(C#N)=Cc3ccc(O)cc3)[C@@H]2SC1	2356813433	CGXMQRMBORPFKX-BEFAXECRSA-N	443.437	0.601	50	1	ICGF	
N[C@@H](CCC(=O)N[C@@H](CSSCc1ccc(F)cc1)C(=O)NCC(=O)O)C(=O)O	299854020	SWFPMHHFHAQUFN-STQMWFEESA-N	447.510	0.585	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@](C)(Cl)CO)CC(=C)[C@@H]1[C@H](O)C[C@](O)(CCl)[C@@H]21	2356603940	PTPMJDMJXCGIEW-CKJUHLRVSA-N	435.300	0.913	50	1	ICGF	
CCOC(=O)CN1C(=O)C(=NNC(=O)c2ccc(S(N)(=O)=O)cc2)c2ccccc21	1857765771	PFBMKJHLXRKXJY-UHFFFAOYSA-N	430.442	0.378	50	1	ICGF	
Cc1cn([C@@H]2C[C@@H]3N[P@@](=O)(N(CCCl)CCCl)NC[C@H]3O2)c(O)nc1=O	299804425	YJQIYIFAJQZLIS-MPDQFOPQSA-N	426.241	0.994	50	1	ICGF	
O=c1cc(-c2ccc(O)c(O)c2)c2c(OO[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)cc(O)cc2o1	2356337922	HRQRRWLXKJXUIZ-KJYZGMDISA-N	434.353	0.326	50	1	ICGF	
NNC(=O)[C@H](CC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)N1CCOCC1	587660185	CVZHHLJCPXLXGL-SFHVURJKSA-N	439.447	0.924	50	1	ICGF	
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@@H]2OC(=O)[C@](O)(CCl)[C@H]21	2356499651	HSOJRMNHOGONLF-LEBLXQRQSA-N	426.849	0.940	50	1	ICGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)c(=O)n(CC(=O)O)c1=O	170171241	RVBGPCQZIQSCKC-XKVFNRALSA-N	430.530	0.044	50	1	ICGF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C[C@@H](C(=O)NN)N1CCOCC1	587869340	GQYKDVLUYCUNCX-ZDUSSCGKSA-N	442.398	0.694	50	1	ICGF	
CO[C@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H](CNC(=O)N(CCCl)N=O)O1	26378516	PQBFTBGFFUDOCM-LNFKQOIKSA-N	445.260	0.341	50	1	ICGF	
O=C(O)[C@H](CSSC[C@H](NC1=[N+]([O-])CCCC1)C(=O)O)NC1=[N+]([O-])CCCC1	13386841	XYSIJNANKMZOLB-RYUDHWBXSA-N	434.540	0.639	50	1	ICGF	
Cc1cn([C@@H]2C[C@H](O)[C@H](CN[P@@](=O)([N@]3CC3(C)C)[N@@]3CC3(C)C)O2)c(=O)nc1O	1857569888	VCOBBAYYWXEAOA-PCLYRPQISA-N	427.442	0.792	50	1	ICGF	
COC(=O)[C@]12O[C@@H]1[C@@H](O)C[C@@]1(C)CC(=O)[C@@H](CC(=O)C[C@H]3C[C@H]2O[C@]3(C)CCl)O1	2356636040	SVRWQVRLQNDTTQ-AUPLRRACSA-N	430.881	0.930	50	1	ICGF	
COc1ccc(C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)B(O)O)C(C)C)cc1	195092207	HURRTYRHYBQEGU-ACRUOGEOSA-N	441.337	0.445	50	1	ICGF	
Cc1cn([C@@H]2C[C@@H]3N[P@@](=O)(N(CCCl)CCCl)NC[C@@H]3O2)c(=O)[nH]c1=O	43504365	YJQIYIFAJQZLIS-WYPROOOMSA-N	426.241	0.582	50	1	ICGF	
Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O	170171166	UVXMXEBUOPGXBG-AEIGPULVSA-N	430.530	0.044	50	1	ICGF	
O=C(O)CN(CCN(CC(=O)O)[C@H](Cc1ccc(N=C=S)cc1)C(=O)O)CC(=O)O	26483249	SVXLMEFTYGIHKI-CQSZACIVSA-N	439.446	0.274	50	1	ICGF	
Cc1cn([C@@H]2C[C@@H](O)[C@H](CNP(=O)(N3CC3(C)C)N3CC3(C)C)O2)c(=O)[nH]c1=O	43860704	VCOBBAYYWXEAOA-CDACVDCQSA-N	427.442	0.380	50	1	ICGF	
C[C@H](NC(=O)N1CCOCC1)C(=O)NN(CC(N)=O)C(=O)Nc1cccc2ccccc12	45284443	UFOCXPFBUXJQOY-AWEZNQCLSA-N	442.476	0.621	50	1	ICGF	
CC(=O)OC[C@@H]1O[C@H](Br)[C@@H](OC(C)=O)[C@@H](OC(=O)CCl)[C@@H]1OC(C)=O	29203029	LARQAWIGOXAUGL-SWTDPAGASA-N	445.646	0.683	50	1	ICGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)N1CCOCC1)B(O)O	195092283	HSYQYMHNNXVVIB-PMACEKPBSA-N	442.325	0.731	50	1	ICGF	
C[C@H](CSSCCN(C)C)C(=O)N1CCC[C@H]1C(=O)NCCN1CCNC1=O	618017522	MCPCJHBGVDWGCO-CABCVRRESA-N	431.628	0.698	50	1	ICGF	
NS(=O)(=O)c1ccccc1C(=O)NNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	13612951	FZGFTQFXEIGVHL-UHFFFAOYSA-N	432.867	0.320	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@@](O)(CCl)[C@@H]1[C@@H](O)[C@@H]3O[C@@]3(C)[C@@]21O	195485075	ZKXZLEVGQXDZEP-BADYRPRWSA-N	428.865	0.215	50	1	ICGF	
C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](C[C@H](Cl)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	26971046	KXRDTJYIVXRJRO-QLBFMMANSA-N	428.884	0.838	50	1	ICGF	
NNC(=O)c1ccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2c1	587186135	SCYHOJFNYWDDJH-UHFFFAOYSA-N	426.174	0.719	50	1	ICGF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(C(=O)NN)ccc4[nH]3)cc2)CC1	586956962	MFOHYOZYNYMAJI-UHFFFAOYSA-N	442.501	0.686	50	1	ICGF	
CN(C/C(O)=N/[C@@H]1CS(=O)(=O)C[C@@H]1Cl)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2	20281648	RVAUMCUJAXORSD-GXTWGEPZSA-N	449.938	0.553	50	1	ICGF	
O=C(NC[C@@H](O)CO)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1N(CCCl)CCCl	26509148	XFSPEHZWTJHCCT-SECBINFHSA-N	425.225	0.870	50	1	ICGF	
CC(=O)OC[C@H]1O[C@H](OC(C#N)=C(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356721668	LUPXTQBQMNOAHL-LFDJNIOPSA-N	427.406	0.904	50	1	ICGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@@H]1O	253849932	FHXFSPPQJBQFBP-ZJSTXWALSA-N	439.018	0.683	50	1	ICGF	
N#CC1=C(C#N)[C@]2(c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c2c(N)cccc2C1=O	963217793	IBZWSNMLMJXUGE-HKARXFIJSA-N	439.435	0.533	50	1	ICGF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](CC(=O)NN)N1CCOCC1	587870126	WVNOIDJCGOOVIV-CYBMUJFWSA-N	442.398	0.694	50	1	ICGF	
O=C(CCCC(=O)N/N=C/c1cc(O)c(O)c(O)c1)N/N=C/c1cc(O)c(O)c(O)c1	299827504	KGRAYEYPXMVIHX-IYJUZEOBSA-N	432.389	0.691	50	1	ICGF	
CCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1	253665437	OFSJJQLAWXQUJI-RJACYRMCSA-N	439.018	0.828	50	1	ICGF	
COC(=O)[C@@H]1CN(C(=S)SSC(=S)N2CCO[C@H](C(=O)OC)C2)CCO1	1772616989	RYQVIWAINCJLHO-UWVGGRQHSA-N	440.590	0.685	50	1	ICGF	
CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CCCC2CC2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O	29050595	JDJBGDJTWVWKGG-LWNGTADOSA-N	437.002	0.437	50	1	ICGF	
O=C(N/N=C/c1cccc(Cl)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	299822223	HTQQJBVIKAWXND-QFQZUDAASA-N	436.848	0.283	50	1	ICGF	
CC(=O)O[C@@H]1C[C@@]23C[C@](C)(O)[C@@H](CC[C@@H]2[C@](C)(O)[C@@H]2[C@H](Cl)[C@H](O)C(C)(C)[C@@]21O)[C@H]3O	2356713496	KNLXIXXJJNKJQI-DKWNPZEFSA-N	446.968	0.956	50	1	ICGF	
CO[C@@H]1O[C@H](OC/C2=C\[C@H]3OC(=O)[C@@H](C)[C@@H]3CC/C(C=O)=C\CC2)[C@@H](O)[C@H](O)[C@H]1O	238767602	TXEFQAWYCSFSRC-XSQQPSKWSA-N	426.462	0.218	50	1	ICGF	
Cc1cn([C@H]2C[C@H](O)[C@@H](C(=O)Nc3ccc(NC(=O)N(C)N=O)cc3)O2)c(=O)[nH]c1=O	26566656	KBQVOZAJOMNNLO-MJBXVCDLSA-N	432.393	0.277	50	1	ICGF	
O=C1O[C@H]2[C@H](O[C@@H](N(O)CCCc3ccc(N(CCCl)CCCl)cc3)[C@@H]2O)[C@@H]1O	64454200	MLMJOUMNDRMMKD-CWQOZTLDSA-N	449.331	0.967	50	1	ICGF	
CC(=O)OC[C@@H]1O[C@H](Br)[C@H](OC(C)=O)[C@H](OC(=O)CCl)[C@@H]1OC(C)=O	253694716	LARQAWIGOXAUGL-RBQFQAMWSA-N	445.646	0.683	50	1	ICGF	
CCOc1ccccc1/C=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCC1	33361986	NXPKACUFTCJSNC-NHDPSOOVSA-N	425.453	0.991	50	1	ICGF	
Cc1cn([C@@H]2C[C@@H]3N[P@](=O)(N(CCCl)CCCl)NC[C@@H]3O2)c(O)nc1=O	299804424	YJQIYIFAJQZLIS-BGFAOVLGSA-N	426.241	0.994	50	1	ICGF	
Nc1c(C(=O)NN=C2C(=O)Nc3ccccc32)cnn1-c1ccc(S(N)(=O)=O)cc1	473153374	BEDHGUHWDPLEAX-UHFFFAOYSA-N	425.430	0.188	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@](O)(CCl)[C@@H]1[C@@H](O)[C@@H]3O[C@@]3(C)[C@@]21O	195485082	ZKXZLEVGQXDZEP-NTCGHHSXSA-N	428.865	0.215	50	1	ICGF	
NNC(=O)C[C@@H](C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)N1CCOCC1	587659975	AOGAYFIIUQPYED-SFHVURJKSA-N	439.447	0.924	50	1	ICGF	
C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@H]1O)OC(=O)[C@]2(O)CCl	523041519	IRDKEGQJHUGEKJ-VQJMQCLASA-N	426.849	0.939	50	1	ICGF	biogenic
CS[C@@H]1O[C@H]([C@@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26375775	FHXFSPPQJBQFBP-JPSWACRPSA-N	439.018	0.683	50	1	ICGF	
COC1=CC(=CNNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C=C(OC)C1=O	13123234	SOABPMRSLHQZCH-UHFFFAOYSA-N	449.485	0.469	50	3	ICGF	
COc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc(OC)c1B(O)O	962621707	AIJLYKFFVTXLOD-SUMWQHHRSA-N	441.167	0.971	50	1	ICGF	
Cn1nc(-c2nc3ccc(C(=O)NN)cc3[nH]2)c(I)c1C(=O)O	587179921	JBMCEFTXODUHIU-UHFFFAOYSA-N	426.174	0.870	50	1	ICGF	
NC1=N[C@@H]2c3c([nH]c(Br)c3Br)C(=O)N3C[C@H](Cl)[C@H](O)[C@]23N1	34603041	HWUWOVNYRVOXGA-WYFQTUDRSA-N	439.495	0.633	50	1	ICGF	biogenic
O=C(NNC(=O)[C@H]1C(=O)NC(=O)N(c2ccccc2)C1=O)Nc1ccc([N+](=O)[O-])cc1	1772649006	KDBNJTKVQJZXGZ-CYBMUJFWSA-N	426.345	0.647	50	1	ICGF	
Cc1cn([C@@H]2C[C@H](O)[C@H](CNP(=O)([N@]3CC3(C)C)[N@]3CC3(C)C)O2)c(=O)nc1O	1857569887	VCOBBAYYWXEAOA-KCRMBNLRSA-N	427.442	0.792	50	1	ICGF	
CCCC[C@H]1CCN[C@@H](C(=O)N[C@@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)C1	26292038	OFSJJQLAWXQUJI-UAEDMODXSA-N	439.018	0.828	50	1	ICGF	
O=C(NC[C@H](O)CO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCCl)CCCl	28262097	YIKHRDIMTKWWKM-JTQLQIEISA-N	425.225	0.870	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@@H]3O[C@]3(C)[C@@]21O	257777854	ZKXZLEVGQXDZEP-KJVNJZBNSA-N	428.865	0.215	50	1	ICGF	
Cc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)O[C@H]3O)Cc3ccccc3C2)c1	36092966	ANJPMLZLVMHSRM-FXAWDEMLSA-N	437.452	0.291	50	1	ICGF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(C#N)=Cc3ccc(O)cc3)[C@H]2SC1	2356813434	CGXMQRMBORPFKX-DNVCBOLYSA-N	443.437	0.601	50	1	ICGF	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O	195769822	UVXMXEBUOPGXBG-XKVFNRALSA-N	430.530	0.044	50	1	ICGF	
CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CCC2CCC2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O	29048423	XLNNBHCKTXTCIT-LWNGTADOSA-N	437.002	0.437	50	1	ICGF	
O=C(CCCC(=O)N/N=C/c1ccc(O)c(O)c1O)N/N=C/c1ccc(O)c(O)c1O	299834981	UKFXFKCRADEWNS-IYJUZEOBSA-N	432.389	0.691	50	1	ICGF	
CO[C@@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H](CNC(=O)N(CCCl)N=O)O1	26378513	PQBFTBGFFUDOCM-ZRUFSTJUSA-N	445.260	0.341	50	1	ICGF	
C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H]1[C@H](OC(=O)[C@](C)(O)CC)[C@H](C(=C)C=O)[C@@]2(C)[C@@H]1CO1	35086403	UGJQEYPUVSKREF-MUCQOSHASA-N	436.457	0.879	50	1	ICGF	
CS[C@@H]1O[C@@H]([C@@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26375772	FHXFSPPQJBQFBP-MNQLJIGUSA-N	439.018	0.683	50	1	ICGF	
CCCCC[C@H]1CN[C@@H](C(=O)N[C@@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1	72266831	UFFIWDQGZCWMIU-CFISMPLVSA-N	439.018	0.828	50	1	ICGF	in-man
CC(=O)OC[C@H]1O[C@H](Br)[C@@H](OC(C)=O)[C@@H](OC(=O)CCl)[C@@H]1OC(C)=O	29203033	LARQAWIGOXAUGL-CYDRSHDDSA-N	445.646	0.683	50	1	ICGF	
CCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)C1	253665416	OFSJJQLAWXQUJI-AMIDBZFKSA-N	439.018	0.828	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@](C)(Cl)CO)CC(=C)[C@@H]1[C@H](O)C[C@@](O)(CCl)[C@@H]21	2356603941	PTPMJDMJXCGIEW-FNHPVEPRSA-N	435.300	0.913	50	1	ICGF	
Cn1nc(C(=O)O)c(I)c1-c1nc2cc(C(=O)NN)ccc2[nH]1	587179631	CSJLPVHXUJMOFS-UHFFFAOYSA-N	426.174	0.870	50	1	ICGF	
Cc1ccc2c(c1)[C@]1(C)CC/C(=N\NC(N)=O)[C@H](NC(=O)CCN3CCN(C)CC3)[C@@H]1O2	169323931	NOASFWIOHGQFEB-MSRZFETKSA-N	442.564	0.954	50	1	ICGF	
CC[N+]1(C[C@]2(c3cc(B(O)O)ccc3Cl)N[C@H](C(=O)O)Cc3cc(F)ccc32)CC1	962891487	FMXSYQMICSDQQV-FPOVZHCZSA-O	433.696	0.852	50	1	ICGF	
O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN/C=C1\C=CC(=O)C(O)=C1O	13119276	HVNRWZIOUOZXOC-FYWRMAATSA-N	449.485	0.611	50	3	ICGF	
CCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)C1	26292048	OFSJJQLAWXQUJI-JJHGGYTISA-N	439.018	0.828	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@@H]3O[C@]3(C)[C@@H]12	2356587401	JNLCQVGOEVZPLZ-YKEYSAJTSA-N	428.865	0.073	50	1	ICGF	
CCOC(=O)[P@](=O)(O)OC[C@H]1O[C@@H](n2cc(CCCl)c(=O)[nH]c2=O)C[C@@H]1O	29488715	KALJOENUGQBZRR-HBNTYKKESA-N	426.746	0.325	50	1	ICGF	
O=C(NNC(=O)c1ccccc1NS(=O)(=O)c1cnc(O)nc1O)c1ccc(F)cc1	1857634937	YGKAYVCFAGFOSB-UHFFFAOYSA-N	447.404	0.903	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H](O)[C@H]4O[C@@]34C)[C@@](O)(CCl)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	40866133	JNLCQVGOEVZPLZ-GQEGKNDZSA-N	428.865	0.073	50	1	ICGF	biogenic,in-vitro
CC(=O)OC[C@H]1O[C@@H](OC(C#N)=C(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356721669	LUPXTQBQMNOAHL-MTHXSQLBSA-N	427.406	0.904	50	1	ICGF	
CC(=O)OC[C@H]1O[C@@H](n2c(=O)[nH]c(=O)c3sccc32)[C@@H](Br)[C@@H]1OC(C)=O	5537235	LXXCGGVRGQIDBS-FBKDDSFISA-N	447.263	0.907	50	1	ICGF	
CC1CCN(Cc2c(C(=O)NN/C=C3\C=CC=CC3=O)nnn2-c2nonc2N)CC1	15880017	XHZYOLYWCLCBTD-JLHYYAGUSA-N	425.453	0.278	50	3	ICGF	
COc1ccc(NC(=O)[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)/C2=N\NC(N)=O)cc1	102979840	JIGGDPJDKJWVBD-XKBVJOOISA-N	425.401	0.856	50	1	ICGF	
Nc1nc(-c2ccc(NC(=O)c3ncn4c(=O)n(CCCl)nnc34)cc2)cc(=O)[nH]1	29316509	AHKAPELWOPZKCD-UHFFFAOYSA-N	427.812	0.110	50	1	ICGF	
CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	299832196	SLXISPBWGNJGMA-UHFFFAOYSA-N	427.464	0.307	50	1	ICGF	
O=c1cc(-c2ccc(O)cc2)oc2cc(OO)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c12	2356528782	HSQBSKPTBZBSQW-VLQCVTHLSA-N	448.380	0.196	50	1	ICGF	
CC(=O)NCCSS(=O)(=O)CCCCCS(=O)(=O)SCCNC(C)=O	28011490	VGPMBEIXRUDIIT-UHFFFAOYSA-N	434.627	0.555	50	1	ICGF	
CO[C@@H]1C[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H](CNC(=O)N(CCCl)N=O)O1	26378508	PQBFTBGFFUDOCM-CHWFTXMASA-N	445.260	0.341	50	1	ICGF	
CC(C)C[C@H](N)C(=O)N[C@@H](CCCN)CC(=O)NN(C)CC(=O)OCc1ccccc1	1857629483	BIFOBCKNBAWWGX-OALUTQOASA-N	435.569	0.680	50	1	ICGF	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NN/C=C3/C=CC(=O)C(O)=C3)CC2)cc1	13125602	RRHVKUHLYMIXSO-SSZFMOIBSA-N	432.502	0.387	50	3	ICGF	
Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccccc2Cl)c1CN1CCOCC1	15979255	QCPGDOTWXLJKAI-UKWGHVSLSA-N	431.844	0.482	50	1	ICGF	
C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H]1[C@@H]2C[C@@H](O)CC(O)=C2C(=O)O[C@]1(C)C(Cl)Cl	2356666269	KHGMZWVYYCQZEC-XWRYBYFASA-N	438.308	0.025	50	1	ICGF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C=C(C)C3=CC(=O)[C@@](C)(O3)[C@@H]1O)OC(=O)[C@@]2(O)CCl	2356610373	IRDKEGQJHUGEKJ-WRFNJLITSA-N	426.849	0.939	50	1	ICGF	
NNC(=O)[C@@H](CC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)N1CCOCC1	587660183	CVZHHLJCPXLXGL-GOSISDBHSA-N	439.447	0.924	50	1	ICGF	
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](Br)c3ccccc3)[C@H]2[S@@](=O)C1	27101081	XNQXSDFCHKOYMK-GBPIQMGNSA-N	427.276	0.897	50	1	ICGF	
N=C(N)NCCC[C@H]1NC(=O)CNC(=O)c2cc(CBr)ccc2NC1=O	29320602	UJCJEZWVQAKUQX-GFCCVEGCSA-N	425.287	0.011	50	1	ICGF	
CC[N+]1(C[C@@]2(c3cc(B(O)O)ccc3Cl)N[C@H](C(=O)O)Cc3cc(F)ccc32)CC1	962891490	FMXSYQMICSDQQV-PZJWPPBQSA-O	433.696	0.852	50	1	ICGF	
O=C(NNC(=O)c1cccc(NS(=O)(=O)c2cnc(O)nc2O)c1)c1ccc(F)cc1	1857630381	DCAYXCLMNSXIKX-UHFFFAOYSA-N	447.404	0.903	50	1	ICGF	
C[C@]12C[C@H](O)[C@@]3(F)[C@H](C[C@H](Cl)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	299811174	KXRDTJYIVXRJRO-CRZFSTRJSA-N	428.884	0.838	50	1	ICGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@H]1O	253633213	FHXFSPPQJBQFBP-GPRFZJMLSA-N	439.018	0.683	50	1	ICGF	
Cc1cc2c(c(C)c1CCCl)C(=O)[C@](C)(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2	2356721602	JYCHXTVTDKYQOM-LYCGJJAPSA-N	428.909	0.646	50	1	ICGF	
COc1cc(OO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1	2356337880	GBPGQCGEJYVXSH-VJICWTENSA-N	448.380	0.629	50	1	ICGF	
CCOC(=O)NNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C	169337633	HPCFONACHYWKMI-AVGNSLFASA-N	443.501	0.173	50	1	ICGF	
CS(=O)(=O)OCCN[P@](=O)(NCCl)OCC[C@H]1N[C@@H](C(=O)O)CCS1	1857632969	YAHCORHAQCGJHL-CRVGEARMSA-N	439.880	0.359	50	1	ICGF	
Nc1nonc1-n1nnc(C(=O)NNC=C2C=CC(=O)C=C2)c1CN1CCCCCC1	15880084	QGQAHVWCMGGLHZ-UHFFFAOYSA-N	425.453	0.422	50	3	ICGF	
N=C(N)NCCC[C@H]1NC(=O)CNC(=O)c2cc(ccc2CBr)NC1=O	29334039	AXIZPWCKLXZUBT-GFCCVEGCSA-N	425.287	0.011	50	1	ICGF	
CN(C)CCNC(=O)c1nc(NC(=O)c2nc(NC(=O)C(Cl)Cl)cn2C)cn1C	27985959	HNEWHSVPCZKJFZ-UHFFFAOYSA-N	445.311	0.440	50	1	ICGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@H]1O	253849930	FHXFSPPQJBQFBP-IXYQLQIPSA-N	439.018	0.683	50	1	ICGF	
O=C(NC[C@H](O)CO)c1ccc(N(CCCl)CCCl)c([N+](=O)[O-])c1[N+](=O)[O-]	5741978	GGWSNFAPTFCHFT-VIFPVBQESA-N	425.225	0.870	50	1	ICGF	
C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCCC(=O)CCl)NC1=O	95582622	BARUVSYSLJYWLN-SDADXPQNSA-N	442.944	0.244	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@@H]3O[C@@]3(C)[C@]21O	257777853	ZKXZLEVGQXDZEP-JWMYIUNNSA-N	428.865	0.215	50	1	ICGF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C[C@H](C(=O)NN)N1CCOCC1	587869338	GQYKDVLUYCUNCX-CYBMUJFWSA-N	442.398	0.694	50	1	ICGF	
CC1(C)O[C@H]2[C@H](Br)[C@@H](Br)CO[C@@]2(COS(N)(=O)=O)O1	3916153	ASAOSCLAXWTTJT-XQXXSGGOSA-N	425.095	0.612	50	1	ICGF	
COC(=O)[C@]12O[C@@H]1[C@H](O)C[C@@]1(C)CC(=O)[C@@H](CC(=O)C[C@H]3C[C@H]2O[C@@]3(C)CCl)O1	2356636043	SVRWQVRLQNDTTQ-OEZZCUJKSA-N	430.881	0.930	50	1	ICGF	
COC(=O)[C@@H]1N2C(=O)C(Br)(Br)[C@H]2S(=O)(=O)[C@@]1(C)CCl	473145104	JKRPSJGGRMEDFP-NETWJXFUSA-N	439.509	0.608	50	1	ICGF	
C=C1C[C@H](OC(=O)[C@@](C)(CO)OCC)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@]2(O)CCl	523041425	BKGOOGOAAWZTIY-UFLRYIATSA-N	444.908	0.710	50	1	ICGF	biogenic
CC(=O)OC[C@H]1O[C@@H](Br)[C@@H](OC(C)=O)[C@@H](OC(=O)CCl)[C@@H]1OC(C)=O	29203026	LARQAWIGOXAUGL-QKGWFMCXSA-N	445.646	0.683	50	1	ICGF	
C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H]1[C@@H]2C[C@@H](O)CC(O)=C2C(=O)O[C@@]1(C)C(Cl)Cl	2356666263	KHGMZWVYYCQZEC-KOVIHZHTSA-N	438.308	0.025	50	1	ICGF	
COc1cc([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc(OC)c1B(O)O	962621652	AIJLYKFFVTXLOD-CXAGYDPISA-N	441.167	0.971	50	1	ICGF	
C=C1C[C@H](OC(=O)[C@H](O)[C@H](C)Cl)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@@]2(O)CCl	2356617461	DSQBFOVIOFFAGA-PSYNWTARSA-N	435.300	0.911	50	1	ICGF	
C=C1C[C@H](OC(=O)[C@H](O)[C@H](C)Cl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]2(O)CCl	238743338	DSQBFOVIOFFAGA-VIDAOURHSA-N	435.300	0.911	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@H]([C@H](O)[C@H]4O[C@@]34C)[C@@](O)(CCl)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	238779181	JNLCQVGOEVZPLZ-KPSLZLKRSA-N	428.865	0.073	50	1	ICGF	
COc1nc(NNC(=O)c2ccncc2)nc(OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)n1	1857656382	LPDXGDKIOJCBGN-HNNXBMFYSA-N	448.443	0.989	50	1	ICGF	
CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)N/N=C/c1ccc(O)cc1O	1857760332	GXJAVEGDFNMTRO-SRZZPIQSSA-N	444.448	0.174	50	1	ICGF	
C/C(=N\NC(=O)CN1CCOCC1)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1	96169164	HIYLCURYBYYMSZ-CVKSISIWSA-N	445.487	0.990	50	1	ICGF	
CC(NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)=C1C=CC(=O)C=C1	13123226	MVBQYENUEQVELC-UHFFFAOYSA-N	430.530	0.891	50	3	ICGF	
CC(=O)OC[C@@H]1O[C@H](n2c(=O)[nH]c(=O)c3sccc32)[C@@H](Br)[C@H]1OC(C)=O	1645968	LXXCGGVRGQIDBS-RMIALFOJSA-N	447.263	0.907	50	1	ICGF	
C=C1C[C@H](OC(=O)[C@H](O)[C@H](C)Cl)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@@]2(O)CCl	2356617460	DSQBFOVIOFFAGA-HSGDGRRWSA-N	435.300	0.911	50	1	ICGF	
CC(=O)OC[C@H]1O[C@H](n2c(=O)[nH]c(=O)c3sccc32)[C@@H](Br)[C@@H]1OC(C)=O	17259161	LXXCGGVRGQIDBS-DEKYYXRVSA-N	447.263	0.907	50	1	ICGF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)[C@@](C)(O)CCl)CC(=C)[C@@H]1C[C@H](O)[C@](O)(CCl)[C@H]21	17654131	NUVAJKJDTZTFLK-AXBIIFAESA-N	435.300	0.913	50	1	ICGF	
CCOC(=O)[P@@](=O)(OC)OC[C@H]1O[C@@H](n2cc(CCCl)c(=O)[nH]c2=O)C[C@@H]1O	29545038	GKQLMJCSNQNSIG-IIJYSVDKSA-N	440.773	0.979	50	1	ICGF	
COC(=O)[C@]12O[C@@H]1[C@H](O)C[C@@]1(C)CC(=O)[C@@H](CC(=O)C[C@H]3C[C@H]2O[C@]3(C)CCl)O1	2356636041	SVRWQVRLQNDTTQ-LVPDXEONSA-N	430.881	0.930	50	1	ICGF	
Cc1cc2c(c(C)c1CCCl)C(=O)[C@@](C)(CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2	2356721604	JYCHXTVTDKYQOM-UCINHHBDSA-N	428.909	0.646	50	1	ICGF	
Cc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)O[C@@H]3O)Cc3ccccc3C2)c1	36092965	ANJPMLZLVMHSRM-PXNSSMCTSA-N	437.452	0.291	50	1	ICGF	
CCCC[C@@H]1CCN[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)C1	26375781	OFSJJQLAWXQUJI-DXTZUFAUSA-N	439.018	0.828	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@](C)(Cl)CO)CC(=C)[C@H]1[C@@H]2[C@](O)(CCl)C[C@H]1O	2356603939	PTPMJDMJXCGIEW-CCUWYXCTSA-N	435.300	0.913	50	1	ICGF	
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](Br)c3ccccc3)[C@H]2[S@](=O)C1	27101086	XNQXSDFCHKOYMK-VPADADAMSA-N	427.276	0.897	50	1	ICGF	
NNC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Br)cc1	1857767786	QXQIZKGYNUGQGO-UHFFFAOYSA-N	437.279	0.948	50	1	ICGF	
COc1cccc(OC)c1C(=O)NNC(=O)C1(C(=O)N[C@H]2CC(=O)O[C@H]2O)CCCCC1	36092976	WUQPWSWGFKLLRA-KPZWWZAWSA-N	449.460	0.165	50	1	ICGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@@H]1O	40442239	FHXFSPPQJBQFBP-ZKKGHNFASA-N	439.018	0.683	50	1	ICGF	
C=C1C[C@H](OC(=O)[C@@](C)(O)CCl)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@]2(O)CCl	17654135	NUVAJKJDTZTFLK-FYMGERDZSA-N	435.300	0.913	50	1	ICGF	
CS[C@H]1O[C@@H]([C@@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26375773	FHXFSPPQJBQFBP-SVVFKYFDSA-N	439.018	0.683	50	1	ICGF	
COc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc(OC)c1B(O)O	962621703	AIJLYKFFVTXLOD-GUYCJALGSA-N	441.167	0.971	50	1	ICGF	
CO[C@@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@H](CNC(=O)N(CCCl)N=O)O1	43799882	PQBFTBGFFUDOCM-NAKRPEOUSA-N	445.260	0.341	50	1	ICGF	
CO[C@@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@H](O)[C@@H](CNC(=O)N(CCCl)N=O)O1	253704628	PQBFTBGFFUDOCM-VLEAKVRGSA-N	445.260	0.341	50	1	ICGF	
CCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)C1	253665433	OFSJJQLAWXQUJI-ONGSVRAVSA-N	439.018	0.828	50	1	ICGF	
CC(=O)O[C@@H]1C[C@@]23C[C@](C)(O)[C@@H](CC[C@@H]2[C@](C)(O)[C@@H]2[C@H](Cl)[C@H](O)C(C)(C)[C@]21O)[C@H]3O	2356713497	KNLXIXXJJNKJQI-HKWNUENASA-N	446.968	0.956	50	1	ICGF	
COC(=O)[C@]12O[C@H]1[C@@H](O)C[C@]1(C)CC(=O)[C@@H](CC(=O)C[C@H]3C[C@@H]2O[C@]3(C)CCl)O1	238754557	SVRWQVRLQNDTTQ-RJXRHXSBSA-N	430.881	0.930	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@@H]3O[C@]3(C)[C@]21O	2356481725	ZKXZLEVGQXDZEP-PJDQUSECSA-N	428.865	0.215	50	1	ICGF	
Cc1cn([C@H]2C[C@H](O)[C@H](C(=O)Nc3ccc(NC(=O)N(C)N=O)cc3)O2)c(=O)[nH]c1=O	26566651	KBQVOZAJOMNNLO-BFHYXJOUSA-N	432.393	0.277	50	1	ICGF	
Cc1cn([C@@H]2C[C@H](O)[C@H](C(=O)Nc3ccc(NC(=O)N(C)N=O)cc3)O2)c(=O)[nH]c1=O	26566659	KBQVOZAJOMNNLO-MELADBBJSA-N	432.393	0.277	50	1	ICGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	84740486	PQFRWKABPXZTDE-MXIQYYIBSA-N	446.493	0.011	50	1	ICGF	
Cc1cn([C@@H]2C[C@H]3N[P@@](=O)(N(CCCl)CCCl)NC[C@@H]3O2)c(=O)[nH]c1=O	43504360	YJQIYIFAJQZLIS-IDSGCVLESA-N	426.241	0.582	50	1	ICGF	
CC(=O)OC[C@@H]1O[C@@H](n2c(=O)[nH]c(=O)c3sccc32)[C@@H](Br)[C@@H]1OC(C)=O	5537237	LXXCGGVRGQIDBS-KZWBYHQPSA-N	447.263	0.907	50	1	ICGF	
CS[C@@H]1O[C@H]([C@@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26292024	FHXFSPPQJBQFBP-HZQNGILTSA-N	439.018	0.683	50	1	ICGF	
COC(=O)[C@@H]1CN(C(=S)SSC(=S)N2CCO[C@@H](C(=O)OC)C2)CCO1	1772616987	RYQVIWAINCJLHO-AOOOYVTPSA-N	440.590	0.685	50	1	ICGF	
NC(=O)COc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)cc1	33629388	XYLPYCZPIXTMCO-RMORIDSASA-N	447.415	0.528	50	1	ICGF	
O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)CCCC2)[C@H](O)O1	36092984	GFJVEQNTNYTSIH-QFBILLFUSA-N	425.441	0.911	50	1	ICGF	
O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CCCC2)[C@H](O)O1	36092972	AIDVSFZLQDBHOF-QFBILLFUSA-N	425.441	0.911	50	1	ICGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	1911581300	PQFRWKABPXZTDE-PYMDDXFSSA-N	446.493	0.011	50	1	ICGF	
CC(C)[C@H](NC(=O)CI)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	98209031	IBXSBHDYMGMZJA-JSGCOSHPSA-N	431.274	0.775	50	1	ICGF	in-vitro
Cc1cn([C@H]2C[C@@H]3N[P@@](=O)(N(CCCl)CCCl)NC[C@@H]3O2)c(=O)[nH]c1=O	43504367	YJQIYIFAJQZLIS-HPEKIYBJSA-N	426.241	0.582	50	1	ICGF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@]21O	238737242	ZKXZLEVGQXDZEP-OZJMZKHMSA-N	428.865	0.215	50	1	ICGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	1911578818	PQFRWKABPXZTDE-SSGRQEBMSA-N	446.493	0.011	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@@H]3O[C@@]3(C)[C@]21O	2356481723	ZKXZLEVGQXDZEP-JEYRJENZSA-N	428.865	0.215	50	1	ICGF	
CC(=O)OC[C@@H]1O[C@@H](Br)[C@@H](OC(C)=O)[C@@H](OC(=O)CCl)[C@@H]1OC(C)=O	29203021	LARQAWIGOXAUGL-KLIAIHJMSA-N	445.646	0.683	50	1	ICGF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C=C(C)C3=CC(=O)[C@@](C)(O3)[C@H]1O)OC(=O)[C@]2(O)CCl	2356610366	IRDKEGQJHUGEKJ-GZCBCGQJSA-N	426.849	0.939	50	1	ICGF	
CC(=O)OC[C@@H]1O[C@H](Br)[C@H](OC(C)=O)[C@H](OC(=O)CCl)[C@H]1OC(C)=O	253694725	LARQAWIGOXAUGL-RORMEEMCSA-N	445.646	0.683	50	1	ICGF	
CC1=C(C(=O)c2ccccc2)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)[C@@H]1Sc1nnnn1C	13601896	UWWDCBAYMIOXQW-VQISRLSMSA-N	439.906	0.989	50	1	ICGF	
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@@H]2OC(=O)[C@@](O)(CCl)[C@@H]21	2356499646	HSOJRMNHOGONLF-GDNCQQSUSA-N	426.849	0.940	50	1	ICGF	
C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H]1[C@H](OC(=O)[C@@](C)(O)CC)[C@H](C(=C)C=O)[C@@]2(C)[C@@H]1CO1	35086402	UGJQEYPUVSKREF-GEGDANNNSA-N	436.457	0.879	50	1	ICGF	
O=C(CBr)NCCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	586970937	IRYMYFKLYPTOEW-UHFFFAOYSA-N	438.326	0.367	50	1	ICGF	
O=c1cc(-c2ccc(O)c(O)c2)c2c(OO[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)cc(O)cc2o1	2356337920	HRQRRWLXKJXUIZ-HAEOHBJNSA-N	434.353	0.326	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@@H]3O[C@@]3(C)[C@@H]12	2356587400	JNLCQVGOEVZPLZ-HLDVRSIZSA-N	428.865	0.073	50	1	ICGF	
C=C(C)[C@@H]1CC=C(CN(OC)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)N(C)N=O)CC1	299830176	LJUOHLUDMHWUNX-TYENPDHQSA-N	428.486	0.283	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@](C)(Cl)CO)CC(=C)[C@H]1[C@@H]2[C@@](O)(CCl)C[C@H]1O	2356603942	PTPMJDMJXCGIEW-KFNPIGITSA-N	435.300	0.913	50	1	ICGF	
NS(=O)(=O)c1ccc(CN2CCN(CC(=O)N/N=C/c3cc(F)ccc3O)CC2)cc1	149806406	GTYWLPYZXGPYGO-FSJBWODESA-N	449.508	0.447	50	1	ICGF	
CC(=O)OC[C@@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(=O)CCl)[C@@H]1OC(C)=O	253694699	LARQAWIGOXAUGL-BQQXIIOZSA-N	445.646	0.683	50	1	ICGF	
COc1ccc(Cc2nc3ccc(C(=O)NN)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	586956494	BSYUFDXLVXKYDY-UHFFFAOYSA-N	445.501	0.787	50	1	ICGF	
O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	299823181	KMRCDYCSGSIBRY-QFQZUDAASA-N	436.848	0.283	50	1	ICGF	
O=C(NC[C@@H](O)CO)c1cc([N+](=O)[O-])c(N(CCCl)CCCl)cc1[N+](=O)[O-]	26572142	BLRMVCJYMYWQBV-SECBINFHSA-N	425.225	0.870	50	1	ICGF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C=C(C)C3=CC(=O)[C@@](C)(O3)[C@@H]1O)OC(=O)[C@]2(O)CCl	2356610371	IRDKEGQJHUGEKJ-UCWUETIQSA-N	426.849	0.939	50	1	ICGF	
COc1ccc(NC(=O)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)/C2=N\NC(N)=O)cc1	102979838	JIGGDPJDKJWVBD-PUAIJGIWSA-N	425.401	0.856	50	1	ICGF	
O=C(NC[C@H](O)CO)c1cc([N+](=O)[O-])c(N(CCCl)CCCl)c([N+](=O)[O-])c1	5741979	QOBJBNQUKGSLLR-JTQLQIEISA-N	425.225	0.870	50	1	ICGF	
COc1cc(OO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1	2356337878	GBPGQCGEJYVXSH-DJJZHVJBSA-N	448.380	0.629	50	1	ICGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	1911581298	PQFRWKABPXZTDE-LJBVILPHSA-N	446.493	0.011	50	1	ICGF	
CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)N/N=C/c1ccccc1O	1857763376	OCYDFIOCMFIRGY-CIAFOILYSA-N	428.449	0.469	50	1	ICGF	
CS[C@H]1O[C@H]([C@@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26375777	FHXFSPPQJBQFBP-DXOALZMTSA-N	439.018	0.683	50	1	ICGF	
CO[C@@H]1O[C@H](OCC2=C[C@@H]3OC(=O)[C@H](C)[C@@H]3CCC(C=O)=CCC2)[C@H](O)[C@@H](O)[C@H]1O	2356666133	TXEFQAWYCSFSRC-YJABUCHWSA-N	426.462	0.218	50	1	ICGF	
C/C=C(/C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C\[C@@H]2OC(=O)[C@@](O)(CCl)[C@@H]21	238763914	HSOJRMNHOGONLF-VUCUGGGMSA-N	426.849	0.940	50	1	ICGF	
COc1ccc(/C=C/c2[nH]c(C(=O)NNC(N)=S)c(C)c2C(=O)NNC(N)=S)cc1	103220364	CQCMNGCIRPPFCU-VMPITWQZSA-N	447.546	0.458	50	1	ICGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	1911578817	PQFRWKABPXZTDE-IMAMHWQUSA-N	446.493	0.011	50	1	ICGF	
CC(=O)O[C@@H]1C[C@@]23C[C@](C)(O)[C@@H](CC[C@@H]2[C@](C)(O)[C@@H]2[C@H](Cl)[C@H](O)C(C)(C)[C@]21O)[C@@H]3O	2356713498	KNLXIXXJJNKJQI-PFBIRCKUSA-N	446.968	0.956	50	1	ICGF	
Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)[C@@](C)(CO)C[C@@]3(O)C=C(C=O)[C@]12O	238763415	DPRIWMJLDVLVPY-BLYPLLHESA-N	448.468	0.322	50	1	ICGF	
O=C(NNC(=O)[C@@H]1C(=O)NC(=O)N(c2ccccc2)C1=O)Nc1ccc(O)c([N+](=O)[O-])c1	1772657060	WUAXMPSGEQIXQA-ZDUSSCGKSA-N	442.344	0.352	50	1	ICGF	
O=C(NC[C@@H](O)CO)c1ccc(N(CCCl)CCCl)c([N+](=O)[O-])c1[N+](=O)[O-]	26508481	GGWSNFAPTFCHFT-SECBINFHSA-N	425.225	0.870	50	1	ICGF	
COc1cc(OO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1	1772490959	GBPGQCGEJYVXSH-ZQEFQCJFSA-N	448.380	0.629	50	1	ICGF	
CCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)C1	253665426	OFSJJQLAWXQUJI-JBJWFOTASA-N	439.018	0.828	50	1	ICGF	
NC1=N[C@H]2c3c([nH]c(Br)c3Br)C(=O)N3C[C@H](Cl)[C@H](O)[C@]23N1	13450512	HWUWOVNYRVOXGA-GLAPUALQSA-N	439.495	0.633	50	1	ICGF	
CO[C@@H]1O[C@H](OCC2=C[C@@H]3OC(=O)[C@H](C)[C@@H]3CCC(C=O)=CCC2)[C@H](O)[C@@H](O)[C@@H]1O	2356666130	TXEFQAWYCSFSRC-CBHVYGBLSA-N	426.462	0.218	50	1	ICGF	
CC(=O)OC[C@H]1O[C@@H](n2nncc2CCl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	169333021	NSMDLPJOTPQFMB-NQNKBUKLSA-N	447.828	0.273	50	1	ICGF	
O=C(NN=C1C(=O)Nc2ccc([N+](=O)[O-])cc21)NN=C1C(=O)Nc2ccc([N+](=O)[O-])cc21	1911583058	MYKGATJTBMYJPP-UHFFFAOYSA-N	438.316	0.815	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@](O)(CCl)[C@@H]1[C@@H](O)[C@@H]3O[C@@]3(C)[C@@]21O	195485079	ZKXZLEVGQXDZEP-IGMPPCNNSA-N	428.865	0.215	50	1	ICGF	
C[C@@H]1[C@@H](O)C(=O)[C@]2(CO)[C@H](CCC(=O)[C@]2(O)CCl)[C@@]12C[C@@H](c1ccoc1)OC2=O	238777768	BLJOIYBRNIDROH-GKWSEYSOSA-N	426.849	0.761	50	1	ICGF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/NC(=O)CN	27655873	LBXSQEKGGSMIHM-OUACLAQKSA-N	447.451	0.488	50	1	ICGF	
O=c1cc(-c2ccc(O)c(O)c2)c2c(OO[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)cc(O)cc2o1	2356337923	HRQRRWLXKJXUIZ-XVVDYKMHSA-N	434.353	0.326	50	1	ICGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O	253633212	FHXFSPPQJBQFBP-DFBNGEFCSA-N	439.018	0.683	50	1	ICGF	
NS(=O)(=O)c1ccc(C(=O)NNC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1	13612937	RFHAVLZHJJHLJV-UHFFFAOYSA-N	432.867	0.320	50	1	ICGF	
CCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2O)C1	253665445	OFSJJQLAWXQUJI-VKXXQWFESA-N	439.018	0.828	50	1	ICGF	
COc1cccc(OC)c1C(=O)NNC(=O)C1(C(=O)N[C@H]2CC(=O)O[C@@H]2O)CCCCC1	36092975	WUQPWSWGFKLLRA-SGTLLEGYSA-N	449.460	0.165	50	1	ICGF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(C#N)=Cc3ccc(O)cc3)[C@H]2SC1	2356813435	CGXMQRMBORPFKX-HNAYVOBHSA-N	443.437	0.601	50	1	ICGF	
CCc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1	33361999	IXXSFWGFYGLYQW-NHDPSOOVSA-N	425.453	0.391	50	1	ICGF	
O=C(O)CN(Cc1ccc(B(O)O)cn1)c1ncc(C(=O)Nc2ccc(F)cc2)cn1	472892163	BWRRPMMRHPWKEA-UHFFFAOYSA-N	425.185	0.034	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@H](OC(C)=O)[C@H]1[C@@H](OC(=O)[C@@](C)(O)CC)[C@@H](C(=C)C=O)[C@]2(C)[C@H]1CO1	238775137	UGJQEYPUVSKREF-BRIVUHNZSA-N	436.457	0.879	50	1	ICGF	
CS(=O)(=O)N(N(CCCl)S(=O)(=O)c1ccc(Cl)cc1)S(C)(=O)=O	26377286	HHAKVTWJNDNRCM-UHFFFAOYSA-N	425.337	0.706	50	1	ICGF	
N#Cc1cccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)B(O)O)c1	169748507	UFOIPTZMXQILSG-HKBOAZHASA-N	434.305	0.159	50	1	ICGF	in-vivo
CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)Cl)[C@H]12)[C@@H](C)O	15149293	VMIXARLCRHUXRV-QWWDITNGSA-N	433.929	0.602	50	1	ICGF	
O=C(NC[C@H](O)CO)c1cc([N+](=O)[O-])c(N(CCCl)CCCl)cc1[N+](=O)[O-]	5741885	BLRMVCJYMYWQBV-VIFPVBQESA-N	425.225	0.870	50	1	ICGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ncccc2c1)NC(=O)N1CCOCC1)B(O)O	195445028	QQFPVCFPGGHYGR-PMACEKPBSA-N	442.325	0.731	50	1	ICGF	
NNC(=O)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1	587185701	NMPGQDLUXUKOFU-UHFFFAOYSA-N	426.174	0.714	50	1	ICGF	
O=C(NC[C@@H](O)CO)c1cc([N+](=O)[O-])c(N(CCCl)CCCl)c([N+](=O)[O-])c1	26567090	QOBJBNQUKGSLLR-SNVBAGLBSA-N	425.225	0.870	50	1	ICGF	
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](Cl)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	26971061	KXRDTJYIVXRJRO-CLCRDYEYSA-N	428.884	0.838	50	1	ICGF	
CCCC[C@H]1CCN[C@@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)C1	26292043	OFSJJQLAWXQUJI-YSWKERIMSA-N	439.018	0.828	50	1	ICGF	
CC(=O)OC[C@H]1O[C@@H](n2cc(CCl)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	140194901	KDXAELUBMIXVJY-NQNKBUKLSA-N	447.828	0.273	50	1	ICGF	
CO[C@@H]1O[C@H](OCC2=C[C@@H]3OC(=O)[C@H](C)[C@@H]3CCC(C=O)=CCC2)[C@H](O)[C@H](O)[C@H]1O	2356666131	TXEFQAWYCSFSRC-UEFVSYDLSA-N	426.462	0.218	50	1	ICGF	
N=C1N[C@@H]2c3c([nH]c(Br)c3Br)C(=O)N3C[C@H](Cl)[C@@H](O)[C@]23N1	2356339223	HWUWOVNYRVOXGA-ZEWWPCCSSA-N	439.495	0.842	50	1	ICGF	
C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H]1[C@@H]2C[C@H](O)CC(O)=C2C(=O)O[C@]1(C)C(Cl)Cl	2356666266	KHGMZWVYYCQZEC-TVJRPXSKSA-N	438.308	0.025	50	1	ICGF	
O=c1cc(-c2ccc(O)cc2)oc2cc(OO)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c12	2356528781	HSQBSKPTBZBSQW-KPACCLEDSA-N	448.380	0.196	50	1	ICGF	
Cc1cn([C@@H]2C[C@H](O)[C@H](CNP(=O)(N3CC3(C)C)N3CC3(C)C)O2)c(=O)[nH]c1=O	43860699	VCOBBAYYWXEAOA-HCIRURQGSA-N	427.442	0.380	50	1	ICGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O	253849928	FHXFSPPQJBQFBP-IGPGEXFOSA-N	439.018	0.683	50	1	ICGF	
COC(=O)[C@]12O[C@@H]1[C@@H](O)C[C@@]1(C)CC(=O)[C@@H](CC(=O)C[C@H]3C[C@H]2O[C@@]3(C)CCl)O1	2356636042	SVRWQVRLQNDTTQ-NKKYMAOYSA-N	430.881	0.930	50	1	ICGF	
O=C(NNC(=O)[C@H]1C(=O)NC(=O)N(c2ccccc2)C1=O)Nc1ccc(O)c([N+](=O)[O-])c1	1772657059	WUAXMPSGEQIXQA-CYBMUJFWSA-N	442.344	0.352	50	1	ICGF	
COc1nc(NNC(=O)c2ccncc2)nc(OC(=O)[C@H](N)Cc2c[nH]c3ccccc23)n1	1857656383	LPDXGDKIOJCBGN-OAHLLOKOSA-N	448.443	0.989	50	1	ICGF	
Cc1cn([C@@H]2C[C@@H](O)[C@@H](C(=O)Nc3ccc(NC(=O)N(C)N=O)cc3)O2)c(=O)[nH]c1=O	169330058	KBQVOZAJOMNNLO-RDBSUJKOSA-N	432.393	0.277	50	1	ICGF	
CS(=O)(=O)OCCN[P@](=O)(NCCl)OCC[C@H]1N[C@H](C(=O)O)CCS1	1857632970	YAHCORHAQCGJHL-GUSLXAGDSA-N	439.880	0.359	50	1	ICGF	
C[C@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)NN(CC(=O)O)CC(=O)O	169698911	VEXHIVBEBWRFJD-LLVKDONJSA-N	446.416	0.464	50	1	ICGF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)c1cnccn1	195159485	NTJSAWYQEMEWSC-ICSRJNTNSA-N	436.252	0.696	50	1	ICGF	
Cc1cn([C@@H]2C[C@@H](O)[C@@H](CNP(=O)(N3CC3(C)C)N3CC3(C)C)O2)c(=O)[nH]c1=O	169371788	VCOBBAYYWXEAOA-CWTXEXDOSA-N	427.442	0.380	50	1	ICGF	
COc1cc([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc(OC)c1B(O)O	962621697	AIJLYKFFVTXLOD-DYVFJYSZSA-N	441.167	0.971	50	1	ICGF	
C[C@@H](Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2)o1)C(=O)NN(CC(=O)O)CC(=O)O	169698910	VEXHIVBEBWRFJD-NSHDSACASA-N	446.416	0.464	50	1	ICGF	
O=C(NC[C@H](O)CO)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1N(CCCl)CCCl	5742094	XFSPEHZWTJHCCT-VIFPVBQESA-N	425.225	0.870	50	1	ICGF	
CC(=O)OC[C@@H]1O[C@H](Cl)[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(C)=O)[C@H]1OC(C)=O	2178319837	CGQIVAYMJQILHN-XGZQDADWSA-N	434.656	0.665	50	1	ICGF	
CC(=O)O[C@@H]1C[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H](Cl)[C@H](O)C(C)(C)[C@]21O)[C@H]3O	1857629257	KNLXIXXJJNKJQI-UUEDXLEJSA-N	446.968	0.956	50	1	ICGF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(C#N)=Cc3ccc(O)cc3)[C@@H]2SC1	2356813436	CGXMQRMBORPFKX-KXBFYZLASA-N	443.437	0.601	50	1	ICGF	
CCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2O)C1	253665429	OFSJJQLAWXQUJI-KRJIWHDMSA-N	439.018	0.828	50	1	ICGF	
C/C(NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)=C1/C=CC=CC1=O	104391670	POPOJUVXWFSXRB-OUKQBFOZSA-N	425.453	0.422	50	3	ICGF	
CCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)C1	26375783	OFSJJQLAWXQUJI-ZYHSPCLKSA-N	439.018	0.828	50	1	ICGF	
O=C(O)CN(CCN(CC(=O)O)[C@@H](Cc1ccc(N=C=S)cc1)C(=O)O)CC(=O)O	26483243	SVXLMEFTYGIHKI-AWEZNQCLSA-N	439.446	0.274	50	1	ICGF	
O=C(NC[C@H](O)CO)c1c([N+](=O)[O-])ccc(N(CCCl)CCCl)c1[N+](=O)[O-]	26502964	SRXQJIMSLHXFPB-VIFPVBQESA-N	425.225	0.870	50	1	ICGF	
CCCC[C@H]1CCN[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)C1	253665441	OFSJJQLAWXQUJI-UOPBZFNHSA-N	439.018	0.828	50	1	ICGF	
CCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(N4C(=O)C=C(C=O)C4=O)cc3n2n1	13532603	AZQPHDQNLFDMMQ-UHFFFAOYSA-N	449.301	0.765	50	1	ICGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCOCC1)B(O)O	195091728	OQPVRSVAMRWHKP-OALUTQOASA-N	430.314	0.664	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@@H]3O[C@@]3(C)[C@@]21O	257777852	ZKXZLEVGQXDZEP-BIWCSCFUSA-N	428.865	0.215	50	1	ICGF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N\NC(=O)CN	5822462	LBXSQEKGGSMIHM-RPKYWPGESA-N	447.451	0.488	50	1	ICGF	
N=C(N)NCCC[C@@H](CCl)NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12	28770106	JSPAUBUYPPZXSG-BBTUJRGHSA-N	436.004	0.608	50	1	ICGF	
N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)c2cc(CBr)ccc2NC1=O	29320596	UJCJEZWVQAKUQX-LBPRGKRZSA-N	425.287	0.011	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@@H]3O[C@@]3(C)[C@@]21O	2356481726	ZKXZLEVGQXDZEP-XISJHAMYSA-N	428.865	0.215	50	1	ICGF	
CS(=O)(=O)N(CCCl)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)S(C)(=O)=O	28005949	PFBJLTUOBQDXKF-UHFFFAOYSA-N	429.860	0.908	50	1	ICGF	
CC[C@H](NC(=O)[C@H](C)N1CC[C@](NC(=O)OCc2ccccc2)(C(C)C)C1=O)B(O)O	195091549	LPQPLKXDIUOUHY-WJPUGNRLSA-N	433.314	0.835	50	1	ICGF	
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](Br)c3ccccc3)[C@H]2[S@@](=O)C1	27101077	XNQXSDFCHKOYMK-RPKOZLGFSA-N	427.276	0.897	50	1	ICGF	
O=C(CBr)NCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	586971284	PPBLFIMTQJMENM-UHFFFAOYSA-N	431.312	0.637	50	1	ICGF	
O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CCCC2)[C@@H](O)O1	36092971	AIDVSFZLQDBHOF-LPHOPBHVSA-N	425.441	0.911	50	1	ICGF	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)CCCCCCC(=O)Nc1ccccc1O	95808868	WOEMFOVTXBYATK-KAYNCJRESA-N	425.482	0.237	50	1	ICGF	
N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2[C@]12C(=O)N(CCCBr)c1ccccc12	98084677	DVHZRTZHRSKWKE-GOSISDBHSA-N	444.245	0.567	50	1	ICGF	
O=C(NC[C@@H](O)CO)c1c([N+](=O)[O-])ccc(N(CCCl)CCCl)c1[N+](=O)[O-]	5741983	SRXQJIMSLHXFPB-SECBINFHSA-N	425.225	0.870	50	1	ICGF	
CC1=C(C(=O)c2ccccc2)N2C(=O)[C@H](Cl)[C@@H]2S(=O)(=O)[C@@H]1Sc1nnnn1C	27322609	UWWDCBAYMIOXQW-LKTVYLICSA-N	439.906	0.989	50	1	ICGF	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ncn2c(=O)n(CCCl)nnc12	27621820	RRYVYKPFWZPLOR-CQSZACIVSA-N	443.851	0.520	50	1	ICGF	
CN(Cc1c(C(=O)NNC=C2C=CC(=O)C=C2)nnn1-c1nonc1N)c1ccccc1	15884911	VNTKQFAHQHIADR-UHFFFAOYSA-N	433.432	0.682	50	3	ICGF	
CC1(C)SN(CC(=O)O)C(=O)[C@@H]1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl	49087989	GVMOTXKCTAYMRK-RWMBFGLXSA-N	437.861	0.781	50	1	ICGF	
CC=C(C)C(=O)O[C@H]1[C@H](O)[C@]2(C)OC(=CC2=O)C(C)=C[C@@H]2OC(=O)[C@@](O)(CCl)[C@@H]21	2356610369	IRDKEGQJHUGEKJ-PDTRWMKNSA-N	426.849	0.939	50	1	ICGF	
C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/C)C3=CC(=O)[C@@](C)(O3)[C@H]1O)OC(=O)[C@]2(O)CCl	238778735	IRDKEGQJHUGEKJ-DNRDWJJKSA-N	426.849	0.939	50	1	ICGF	
Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)c(=O)n(CC(=O)O)c1=O	170171244	RVBGPCQZIQSCKC-MEWXFMAXSA-N	430.530	0.044	50	1	ICGF	
CN(C/C(O)=N/[C@H]1CS(=O)(=O)C[C@@H]1Cl)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2	20281653	RVAUMCUJAXORSD-JSGCOSHPSA-N	449.938	0.553	50	1	ICGF	
Cc1cc2c(c(C)c1CCCl)C(=O)[C@](C)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2	238754571	JYCHXTVTDKYQOM-VIJDHDKPSA-N	428.909	0.646	50	1	ICGF	
Cc1cn([C@@H]2C[C@@H](O)[C@H](C(=O)Nc3ccc(NC(=O)N(C)N=O)cc3)O2)c(=O)[nH]c1=O	40457058	KBQVOZAJOMNNLO-HZSPNIEDSA-N	432.393	0.277	50	1	ICGF	
Cc1c(C(=O)NNC(N)=S)[nH]c(/C=C/c2ccc(O)cc2)c1C(=O)NNC(N)=S	103223684	AZWHEFITQZSNEI-QPJJXVBHSA-N	433.519	0.155	50	1	ICGF	
CC(=O)OC(=O)c1ccc(N[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	43663972	DLOSINFLCLAHKV-YDZRNGNQSA-N	437.401	0.953	50	1	ICGF	
CCOC(=O)[P@@](=O)(O)O[C@H]1C[C@H](n2cc(CCCl)c(=O)[nH]c2=O)O[C@@H]1CO	33815358	HKFATXMBDOKNHI-HBNTYKKESA-N	426.746	0.325	50	1	ICGF	
CS[C@@H]1O[C@@H]([C@@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26292014	FHXFSPPQJBQFBP-ZNZDIMKLSA-N	439.018	0.683	50	1	ICGF	
CS(=O)(=O)OCCN[P@](=O)(NCCl)OCC[C@@H]1N[C@@H](C(=O)O)CCS1	1857632971	YAHCORHAQCGJHL-KUKXBGQVSA-N	439.880	0.359	50	1	ICGF	
C=C1C[C@H](OC(=O)[C@H](OCC)[C@H](C)O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@@]2(O)CCl	2356680423	IIQFAWLEXMOBLV-UXSRGOOSSA-N	444.908	0.709	50	1	ICGF	
CC(=O)OCC1=C(/C=N/NC(N)=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	71249724	OZDBSRBBKOJLLE-IIVBECKDSA-N	437.503	0.162	50	1	ICGF	
C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](C[C@H](Cl)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H](O)[C@]2(O)C(=O)CO	118930080	KXRDTJYIVXRJRO-OTJLYDAYSA-N	428.884	0.838	50	1	ICGF	
C=C1C[C@H](OC(=O)[C@H](OCC)[C@H](C)O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@@]2(O)CCl	2356680422	IIQFAWLEXMOBLV-JCOCEICISA-N	444.908	0.709	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@@H]3O[C@@]3(C)[C@H]12	2356587398	JNLCQVGOEVZPLZ-CEUHPVQQSA-N	428.865	0.073	50	1	ICGF	
CCOC(=O)[P@](=O)(OC)OC[C@H]1O[C@@H](n2cc(CCCl)c(=O)[nH]c2=O)C[C@@H]1O	29545041	GKQLMJCSNQNSIG-FLHVXWCMSA-N	440.773	0.979	50	1	ICGF	
CO[C@@H]1O[C@H](OCC2=C[C@@H]3OC(=O)[C@H](C)[C@@H]3CCC(C=O)=CCC2)[C@H](O)[C@H](O)[C@@H]1O	2356666132	TXEFQAWYCSFSRC-UNTUDUMWSA-N	426.462	0.218	50	1	ICGF	
CO[C@H]1C[C@@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H](CNC(=O)N(CCCl)N=O)O1	26378511	PQBFTBGFFUDOCM-GWOFURMSSA-N	445.260	0.341	50	1	ICGF	
NNC(=O)C[C@H](C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)N1CCOCC1	587659973	AOGAYFIIUQPYED-GOSISDBHSA-N	439.447	0.924	50	1	ICGF	
CCCOC(=O)c1ccc(OC2=CNN/C2=C2\C=CC(OCC(=O)NN)=CC2=O)cc1	100432311	OTQCUDFYWNWEGB-CAPFRKAQSA-N	426.429	0.865	50	3	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@@H]3O[C@]3(C)[C@H]12	2356587399	JNLCQVGOEVZPLZ-GHPKIJJTSA-N	428.865	0.073	50	1	ICGF	
C=C1C[C@H](OC(=O)[C@](C)(O)CBr)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]21CO1	40422785	NSQSBWRQIOVOSC-ONCJGSTBSA-N	443.290	0.868	50	1	ICGF	
CS[C@H]1O[C@@H]([C@@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26292019	FHXFSPPQJBQFBP-SGYPRPPTSA-N	439.018	0.683	50	1	ICGF	
Cc1cn([C@H]2C[C@H]3N[P@@](=O)(N(CCCl)CCCl)NC[C@@H]3O2)c(=O)[nH]c1=O	43504362	YJQIYIFAJQZLIS-DIRBUTDWSA-N	426.241	0.582	50	1	ICGF	
COc1ccc(NC(=S)NNC(=O)Cn2nc(-c3ccc(C)cc3)n(N)c2=O)cc1	43075867	ZZSPWJDTYRPORM-UHFFFAOYSA-N	427.490	0.760	50	1	ICGF	
COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](CC(=O)NN)N1CCOCC1	587870127	WVNOIDJCGOOVIV-ZDUSSCGKSA-N	442.398	0.694	50	1	ICGF	
NS(=O)(=O)c1ccc(NC(=O)NNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	299833025	UZDWRDBTUKXZLE-UHFFFAOYSA-N	449.854	0.911	50	1	ICGF	
CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)N/N=C/c1ccccc1OC	1857645693	OYYKTNVXDVMIIX-LPYMAVHISA-N	442.476	0.772	50	1	ICGF	
NC1=N[C@@H]2c3c([nH]c(Br)c3Br)C(=O)N3C[C@H](Cl)[C@H](O)[C@@]23N1	34603043	HWUWOVNYRVOXGA-ZBJTWULGSA-N	439.495	0.633	50	1	ICGF	biogenic
Cc1cc2c(c(C)c1CCCl)C(=O)[C@@](C)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2	95914609	JYCHXTVTDKYQOM-YDKFGTHVSA-N	428.909	0.646	50	1	ICGF	biogenic,in-vitro
C=C1C[C@H](OC(=O)[C@H](O)[C@H](C)Cl)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@]2(O)CCl	2356617462	DSQBFOVIOFFAGA-WDEXMCMFSA-N	435.300	0.911	50	1	ICGF	
COc1cc(OO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1	2356337879	GBPGQCGEJYVXSH-MGNXDGSBSA-N	448.380	0.629	50	1	ICGF	
CC(=O)OC(=O)c1ccc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1	43663969	DLOSINFLCLAHKV-AKHDSKFASA-N	437.401	0.953	50	1	ICGF	
Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O	170171172	UVXMXEBUOPGXBG-UYHMYPTGSA-N	430.530	0.044	50	1	ICGF	
CC(=O)OC[C@@H]1O[C@H](n2c(=O)[nH]c(=O)c3sccc32)[C@@H](Br)[C@@H]1OC(C)=O	17259157	LXXCGGVRGQIDBS-DYNIEEOBSA-N	447.263	0.907	50	1	ICGF	
Cc1cn([C@@H]2C[C@H](O)[C@H](CNP(=O)([N@@]3CC3(C)C)[N@@]3CC3(C)C)O2)c(=O)nc1O	1857569885	VCOBBAYYWXEAOA-CVXJOREZSA-N	427.442	0.792	50	1	ICGF	
O=C(NC[C@@H](O)CO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCCl)CCCl	5741829	YIKHRDIMTKWWKM-SNVBAGLBSA-N	425.225	0.870	50	1	ICGF	
Cc1cn([C@@H]2C[C@H](O)[C@@H](CNP(=O)([N@]3CC3(C)C)[N@]3CC3(C)C)O2)c(=O)nc1O	1857569886	VCOBBAYYWXEAOA-JXQBACOCSA-N	427.442	0.792	50	1	ICGF	
C[C@]12C[C@H](O)[C@@]3(F)[C@H](C[C@H](Cl)C4=CC(=O)C=C[C@@]43C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO	299811175	KXRDTJYIVXRJRO-WDPWDVQJSA-N	428.884	0.838	50	1	ICGF	
O=C(NN=C1C(=O)Nc2ccc(C(=O)O)cc21)NN=C1C(=O)Nc2ccc(C(=O)O)cc21	1911582278	SGZQVUBULZLYER-UHFFFAOYSA-N	436.340	0.395	50	1	ICGF	
Cc1cn([C@@H]2C[C@H](O)[C@@H](CNP(=O)(N3CC3(C)C)N3CC3(C)C)O2)c(=O)[nH]c1=O	169371790	VCOBBAYYWXEAOA-ZBMZOPEUSA-N	427.442	0.380	50	1	ICGF	
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1[C@@H]2C[C@H](O)CC(O)=C2C(=O)O[C@]1(C)C(Cl)Cl	198851293	KHGMZWVYYCQZEC-AVMQSFCVSA-N	438.308	0.025	50	1	ICGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@](O)(CCl)[C@@H]1[C@H](O)[C@@H]3O[C@]3(C)[C@@]21O	2356481724	ZKXZLEVGQXDZEP-MTQFPOOYSA-N	428.865	0.215	50	1	ICGF	
O=C(NNC(=O)c1ccccc1F)c1ccc(NS(=O)(=O)c2cnc(O)nc2O)cc1	1857636041	LJPYBVXMPPYIFF-UHFFFAOYSA-N	447.404	0.903	50	1	ICGF	
CS[C@H]1O[C@H]([C@@H](NC(=O)[C@H]2C[C@@H](C(C)(C)C)CCN2)[C@@H](C)Cl)[C@@H](O)[C@@H](O)[C@@H]1O	26292028	FHXFSPPQJBQFBP-KUPABFPZSA-N	439.018	0.683	50	1	ICGF	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ncn2c(=O)n(CCCl)nnc12	27621826	RRYVYKPFWZPLOR-AWEZNQCLSA-N	443.851	0.520	50	1	ICGF	
Cc1cn([C@@H]2C[C@H](O)[C@@H](C(=O)Nc3ccc(NC(=O)N(C)N=O)cc3)O2)c(=O)[nH]c1=O	26566662	KBQVOZAJOMNNLO-IHRRRGAJSA-N	432.393	0.277	50	1	ICGF	
O=C(NC[C@@H](O)CO)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1[N+](=O)[O-]	5733541	STDJLRWWBPNRAI-SECBINFHSA-N	425.225	0.870	50	1	ICGF	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O	170171169	UVXMXEBUOPGXBG-OEYIWLLWSA-N	430.530	0.044	50	1	ICGF	
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](Cl)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H](O)[C@]2(O)C(=O)CO	118930079	KXRDTJYIVXRJRO-JXODKWRPSA-N	428.884	0.838	50	1	ICGF	
C[C@]12C[C@H](O)[C@@]3(F)[C@H](C[C@H](Cl)C4=CC(=O)C=C[C@@]43C)[C@H]1C[C@H](O)[C@]2(O)C(=O)CO	299811176	KXRDTJYIVXRJRO-XAGKRRQZSA-N	428.884	0.838	50	1	ICGF	
CC(=O)OC[C@@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(=O)CCl)[C@H]1OC(C)=O	253694709	LARQAWIGOXAUGL-JDCLNJACSA-N	445.646	0.683	50	1	ICGF	
C=C1C[C@H](OC(=O)[C@H](OCC)[C@H](C)O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@]2(O)CCl	2356680424	IIQFAWLEXMOBLV-WMDCOBNTSA-N	444.908	0.709	50	1	ICGF	
N#CC1=C(C#N)[C@@]2(c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c2c(N)cccc2C1=O	963217801	IBZWSNMLMJXUGE-QQMNAOGKSA-N	439.435	0.533	50	1	ICGF	
CS(=O)(=O)OCCN[P@](=O)(NCCl)OCC[C@@H]1N[C@H](C(=O)O)CCS1	1857632972	YAHCORHAQCGJHL-NJXJJXECSA-N	439.880	0.359	50	1	ICGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	84688519	PQFRWKABPXZTDE-KPKPLBBCSA-N	446.493	0.011	50	1	ICGF	
Cc1cn([C@@H]2C[C@@H]3N[P@](=O)(N(CCCl)CCCl)NC[C@H]3O2)c(O)nc1=O	299804426	YJQIYIFAJQZLIS-RPMDNVDRSA-N	426.241	0.994	50	1	ICGF	
C=C1C[C@H](OC(=O)[C@H](OCC)[C@H](C)O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@]2(O)CCl	2356680425	IIQFAWLEXMOBLV-WWCXLNOFSA-N	444.908	0.709	50	1	ICGF	
C=C1C[C@H](OC(=O)[C@@](C)(O)CCl)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@]2(O)CCl	238771892	NUVAJKJDTZTFLK-JWPSKLIISA-N	435.300	0.913	50	1	ICGF	biogenic
CCCCC[C@H]1CN[C@@H](C(=O)N[C@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1	72266829	UFFIWDQGZCWMIU-PDILGMNPSA-N	439.018	0.828	50	1	ICGF	in-man
NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)Nc1ccc(N(CCCl)CCCl)cc1	163973022	BIPGPOCGBZUQDG-INIZCTEOSA-N	444.363	0.975	50	1	ICGF	
Cc1cc2c(c(C)c1CCCl)C(=O)[C@](C)(CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2	2356721603	JYCHXTVTDKYQOM-PMYMEOHRSA-N	428.909	0.646	50	1	ICGF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CNP(=O)(N3CC3(C)C)N3CC3(C)C)O2)c(=O)[nH]c1=O	169371791	VCOBBAYYWXEAOA-MUQXPCPQSA-N	427.442	0.380	50	1	ICGF	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@]2(C)O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1	95565514	AXGWQMGSKOZGLA-AWPCGBSGSA-N	439.018	0.780	50	1	ICGF	
C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@H](/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@@H]1O)OC(=O)[C@@]2(O)CCl	238741015	IRDKEGQJHUGEKJ-BCMSWCIJSA-N	426.849	0.939	50	1	ICGF	
CCCC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)C1	26375778	OFSJJQLAWXQUJI-MXZZLUBWSA-N	439.018	0.828	50	1	ICGF	
CS[C@@H]1O[C@H]([C@H](NC(=O)[C@@H]2C[C@H](C(C)(C)C)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@@H]1O	40447702	FHXFSPPQJBQFBP-LPDOESFPSA-N	439.018	0.683	50	1	ICGF	
COC(=O)[C@H]1CN(C(=S)SSC(=S)N2CCO[C@@H](C(=O)OC)C2)CCO1	1772616988	RYQVIWAINCJLHO-NXEZZACHSA-N	440.590	0.685	50	1	ICGF	
N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)c2cc(ccc2CBr)NC1=O	29334034	AXIZPWCKLXZUBT-LBPRGKRZSA-N	425.287	0.011	50	1	ICGF	
CN(Cc1c(C(=O)NNC=C2C=CC(=O)C=C2)nnn1-c1nonc1N)C1CCCCC1	15884988	NVRLCXSMBADBFX-UHFFFAOYSA-N	439.480	0.810	50	3	ICGF	
CNC(=O)[C@@H]1CCSSCC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1	64447537	TXIDXJQFXZTWFQ-KKUMJFAQSA-N	426.564	0.153	50	1	ICGF	
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](Br)c3ccccc3)[C@H]2[S@](=O)C1	27101090	XNQXSDFCHKOYMK-BYWJNASNSA-N	427.276	0.897	50	1	ICGF	
O=c1cc(-c2ccc(O)cc2)oc2cc(OO)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12	70455550	HSQBSKPTBZBSQW-QNDFHXLGSA-N	448.380	0.196	50	1	ICGF	biogenic,in-vitro
CO[C@@H]1C[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@H](CNC(=O)N(CCCl)N=O)O1	253704637	PQBFTBGFFUDOCM-XWLWVQCSSA-N	445.260	0.341	50	1	ICGF	
O=C(NNC(=O)c1ccccc1NS(=O)(=O)c1cnc(O)nc1O)c1ccccc1F	1857745620	SRBFOCRCSXVPTR-UHFFFAOYSA-N	447.404	0.903	50	1	ICGF	
C=C1C[C@H](OC(=O)[C@H](O)[C@H](C)Cl)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@]2(O)CCl	2356617459	DSQBFOVIOFFAGA-FADIKXTBSA-N	435.300	0.911	50	1	ICGF	
CC(=O)Nc1sc2c(c1Cc1nnc(SCC(=O)NN)n1NC(C)=O)CCCC2	72175336	WHYNIAPMAFAUQX-UHFFFAOYSA-N	437.551	0.940	50	1	ICGF	
O=C(NNC(=O)[C@@H]1C(=O)NC(=O)N(c2ccccc2)C1=O)Nc1ccc([N+](=O)[O-])cc1	1772649007	KDBNJTKVQJZXGZ-ZDUSSCGKSA-N	426.345	0.647	50	1	ICGF	
C=C1C[C@H](OC(=O)[C@](C)(CO)OCC)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@]2(O)CCl	523041424	BKGOOGOAAWZTIY-KANWUKMMSA-N	444.908	0.710	50	1	ICGF	biogenic
CC(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCC(=O)NN	28816945	MMALMDVPDVEEIS-UHFFFAOYSA-N	446.518	0.750	50	1	ICGF	
Cc1cn([C@H]2C[C@@H](O)[C@@H](CNP(=O)(N3CC3(C)C)N3CC3(C)C)O2)c(=O)[nH]c1=O	169371789	VCOBBAYYWXEAOA-NHALFNSVSA-N	427.442	0.380	50	1	ICGF	
O=C(NNC(=O)c1ccc(NS(=O)(=O)c2cnc(O)nc2O)cc1)c1ccc(F)cc1	1857630700	XHUOYCRNQIURQI-UHFFFAOYSA-N	447.404	0.903	50	1	ICGF