smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCCCCCc1ccc(OCCOCCOCCOCCOS(=O)(=O)O)cc1	95680701	JYUQOKPBOVCAMU-UHFFFAOYSA-N	476.632	4.228	30	30	JIEC	
C[C@@H](CN[C@H](C(=O)Nc1ccc(-c2cnn(C)c2)cn1)c1ccccc1)c1ccc(C#N)cc1	2332241367	SEDFZSHSBUXKAC-SIBVEZHUSA-N	450.546	4.427	30	30	JIEC	
Cc1nnsc1-c1onc(C)c1C(=O)O/N=C(/N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	12369715	VVYGVQIJZQALOI-UHFFFAOYSA-N	479.362	4.325	30	30	JIEC	
COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(N3C[C@@H](C)O[C@H](C)C3)cc2)cc1OC	8649393	FHLGXXBWQOLRBO-SDORMZKBSA-N	469.607	4.123	30	30	JIEC	
N/C(=N/OC(=O)Nc1ccc(Cl)cc1)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12	12366966	KWFIRPNGNIHVPT-UHFFFAOYSA-N	466.729	4.289	30	30	JIEC	
C[C@@H](COc1ccc(C(C)(C)c2ccc(OC[C@@H](C)OC[C@H]3CO3)cc2)cc1)OC[C@H]1CO1	255964530	BIQUGUWHHLMHCS-RXJAJXMTSA-N	456.579	4.378	30	30	JIEC	
CCCCCCCCCOC(=O)c1ccccc1NN=C1C(=O)NC(=O)C([n+]2ccccc2)=C1C	59357180	CRUCYIQPNUUOMH-UHFFFAOYSA-O	477.585	4.237	30	30	JIEC	
NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)Oc2ccccc2[C@]32OC(=O)c3ccc(O)cc32)cc1	223695424	ZJTUNSJCCJZEHD-NDEPHWFRSA-N	493.475	4.084	30	30	JIEC	
CSc1nn(-c2ccccc2)cc1/C(N)=N/OC(=O)Nc1ccc(OC(F)(F)F)cc1	12367276	FOQSBGMPANXPSM-UHFFFAOYSA-N	451.430	4.362	30	30	JIEC	
CC(C)(C)c1ccc(C(=O)O/N=C(\Cn2nnc(N3CCCC3)n2)c2ccc(Cl)cc2)cc1	12368389	XKVCGIAQGVPLFT-SGWCAAJKSA-N	466.973	4.486	30	30	JIEC	
O=c1c(C=Nc2ccc(S(=O)(=O)NC(=S)Nc3ccccc3)cc2)coc2ccccc12	256000760	SAWVEYFZCIUOGG-UHFFFAOYSA-N	463.540	4.219	30	30	JIEC	
N/C(=N/OC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1cccc(C(F)(F)F)c1	12369913	LRCUSMTXPLZGKH-UHFFFAOYSA-N	483.368	4.412	30	30	JIEC	
Cc1ccc(S(=O)(=O)/N=C(\O)N2CCCN(Cc3ccc(Cl)cc3Cl)CC2)cc1	20405965	VQODPJUBUQFZID-UHFFFAOYSA-N	456.395	4.112	30	30	JIEC	
CC(C)(C)S(=O)(=O)C/C(N)=N/OC(=O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F	12369160	INOHUJUAQPCGMI-UHFFFAOYSA-N	466.865	4.261	30	30	JIEC	
CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@]1(C)C(=O)C1=C(O)CNC1=O	299811073	UMKOZLXBYGWNCI-YGKSDYBCSA-N	485.665	4.259	30	30	JIEC	
Cn1c(SCc2cccc(/C(N)=N/OC(=O)c3ccc(Cl)cc3)c2)nnc1C(F)(F)F	8637213	BMHSALXAHKMLCM-UHFFFAOYSA-N	469.876	4.257	30	30	JIEC	
CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@]1(C)C(=O)C1=C(O)CNC1=O	299811071	UMKOZLXBYGWNCI-NYFYZYLRSA-N	485.665	4.259	30	30	JIEC	
C[C@@H](COc1ccc(C(C)(C)c2ccc(OC[C@@H](C)OC[C@H]3CO3)cc2)cc1)OC[C@@H]1CO1	255964529	BIQUGUWHHLMHCS-CVFFRKHJSA-N	456.579	4.378	30	30	JIEC	
CC1(C)OB(c2ccnc3c2cc(-c2ccc(C=O)cc2)n3S(=O)(=O)c2ccccc2)OC1(C)C	198020557	PZDSCMLVKZGLQB-UHFFFAOYSA-N	488.374	4.052	30	30	JIEC	
CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2cccc([N+](=O)[O-])c2C#N)cc1Cl	111891024	ZREHDGMXRYSCBE-OCOZRVBESA-N	473.873	4.468	30	30	JIEC	
CCCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	123503744	NDWSWWNCJPFKAB-KAQKJVHQSA-N	486.649	4.469	30	30	JIEC	
C[C@H]1C/C(=N\Nc2ccc(I)cc2)c2cc(Cl)ccc2S1(=O)=O	12368833	YYSMBTJZNPQVGS-FRKRDKNOSA-N	460.724	4.327	30	30	JIEC	
O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\NC1=N[C@@H](c2ccc(Cl)c(Cl)c2)CS1	100499260	PHRZWVLGSWFCOG-YZLQOSHFSA-N	453.307	4.318	30	30	JIEC	
Oc1c(I)cc(I)cc1/C=N/Cc1ccc(F)cc1	8648693	LZEJMIKQANZQBT-QGMBQPNBSA-N	481.046	4.360	30	30	JIEC	
CCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	31362092	QITCVLFQEFWECI-SLPNHVECSA-N	474.638	4.303	30	30	JIEC	
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc1C(F)(F)F	20230306	IJMCFIRGRAKECE-UHFFFAOYSA-N	481.862	4.156	30	30	JIEC	
Cc1cc(C(=O)O/N=C(/N)c2ccc([N+](=O)[O-])o2)nn1-c1c(Cl)cc(Cl)cc1Cl	12368143	NXQRODCYBMPLAR-UHFFFAOYSA-N	458.645	4.119	30	30	JIEC	
O=S(=O)(O)[C@]1(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]1(F)C(F)(F)F	100425109	XLDBMBOTMFUENJ-NCGGTJAESA-N	462.130	4.001	30	30	JIEC	
CC[N+](CC)(CCCO)CC(=O)c1ccc(-c2ccc(C(=O)C[N+](CC)(CC)CCCO)cc2)cc1	223676747	YRZLKAJLUGPCFY-UHFFFAOYSA-N	498.708	4.197	30	30	JIEC	
O=S(=O)(O)[C@@]1(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]1(F)C(F)(F)F	100425103	XLDBMBOTMFUENJ-JCYAYHJZSA-N	462.130	4.001	30	30	JIEC	
C[C@@H]1C/C(=N\Nc2ccc(I)cc2)c2cc(Cl)ccc2S1(=O)=O	12368831	YYSMBTJZNPQVGS-LFVNQLLJSA-N	460.724	4.327	30	30	JIEC	
CCCC[C@]1(OC)OCC(=O)[C@@]2(O1)[C@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	120689361	BDIYOTVTJVHFJF-XHROSWDESA-N	490.612	4.448	30	30	JIEC	
N/C(=N\S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1ccncc1	20413182	GLGXOBHSVFVUIH-UHFFFAOYSA-N	467.290	4.183	30	30	JIEC	
CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2cccc([N+](=O)[O-])c2C#N)c(C)c1	44709944	BYWGFWXUJLFNGV-OCOZRVBESA-N	453.455	4.123	30	30	JIEC	
Oc1c(I)cc(I)cc1/C=N/CCNc1ccccc1	8715255	DBDKBWXBOJKAGR-VCHYOVAHSA-N	492.098	4.132	30	30	JIEC	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](O)[C@H](O)[C@H]1OC(=O)C(O)=C1O	100139911	BMAZJYJXPQBTTA-LABFXTJJSA-N	456.576	4.499	30	30	JIEC	
CCCCCCCCCc1ccccc1OCCOCCOCCOCCOS(=O)(=O)O	111880451	DTLNEWFDMAQTBC-UHFFFAOYSA-N	476.632	4.228	30	30	JIEC	
C[C@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C)c2)cn1)c1ccccc1)c1ccc(C#N)cc1	1857524136	SEDFZSHSBUXKAC-NIYFSFCBSA-N	450.546	4.427	30	30	JIEC	
O=C1C=C(c2ccc(Br)cc2)OC(=O)[C@H]1C(=O)c1ccc(Br)cc1	1043944	DIYPUVSHRBGZEP-MRXNPFEDSA-N	450.082	4.178	30	30	JIEC	
Cc1ccc(S(=O)(=O)OCC23CCC(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)(CC2)CC3)cc1	3128033	JTBQYTOEEBGPNC-UHFFFAOYSA-N	495.575	4.107	30	30	JIEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@H]3CC[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C3)cc1	100210233	RFBQJVQZRIWVBE-IYRWYFENSA-N	464.605	4.219	30	30	JIEC	
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)[C@@H](C)O)OC(=O)[C@H](C)O	256494694	VBXKJDLCCOSZKQ-BHIFYINESA-N	474.635	4.228	30	30	JIEC	
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OCCN	32840705	YVYMBNSKXOXSKW-FQEVSTJZSA-N	453.557	4.464	30	30	JIEC	biogenic,in-vitro
CCCC[C@@]1(OC)OCC(=O)[C@@]2(O1)[C@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	120689522	BDIYOTVTJVHFJF-OWDMSNHUSA-N	490.612	4.448	30	30	JIEC	
C[S@@](=O)(=S)OCCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O	604970814	XSGGFCJNHQGVKA-PMERELPUSA-N	463.662	4.363	30	30	JIEC	
CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C(=O)C=Cc2ccc(Cl)cc2)c(O)nc1=O	2265278916	XFJXAFDQAIJVKH-UHFFFAOYSA-N	485.249	4.465	30	30	JIEC	
Cc1ccc(S(=O)(=O)/C(=N/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[N+](=O)[O-])cc1	12369628	AOCLAQDJNCLQFW-ZVHZXABRSA-N	455.336	4.466	30	30	JIEC	
CCN1c2ccccc2N(CC)C12C(C(=O)OC)=C(C(=O)OC)S/C2=N\c1ccccc1	201289361	FOCLFKRYACTCHC-BZZOAKBMSA-N	451.548	4.126	30	30	JIEC	
N#C/C(=N\Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F)S(=O)(=O)c1ccccc1	1043675	QSZOKZGIXLTEGX-CVKSISIWSA-N	451.348	4.369	30	30	JIEC	
C[C@@H](COc1ccc(C(C)(C)c2ccc(OC[C@@H](C)OC[C@@H]3CO3)cc2)cc1)OC[C@H]1CO1	255964531	BIQUGUWHHLMHCS-SSVHHLKVSA-N	456.579	4.378	30	30	JIEC	
NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)Oc2ccccc2[C@@]32OC(=O)c3ccc(O)cc32)cc1	223695377	ZJTUNSJCCJZEHD-MUUNZHRXSA-N	493.475	4.084	30	30	JIEC	
CCC(=O)O[C@@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118930882	BDSYKGHYMJNPAB-NBXWGUFKSA-N	484.967	4.051	30	30	JIEC	
COC(=O)/C(Cc1ccccc1[N+](=O)[O-])=N/NC1=N[C@@H](c2ccc(Cl)c(Cl)c2)CS1	575440401	KQYYOERSQKQUOE-LGVXEURYSA-N	467.334	4.407	30	30	JIEC	
COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(N3C[C@H](C)O[C@@H](C)C3)cc2)cc1OC	8648037	FHLGXXBWQOLRBO-GUBHCJHISA-N	469.607	4.123	30	30	JIEC	
CSC(=NS(=O)(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)SC	1024322	RAGXBTVGRMACNR-UHFFFAOYSA-N	457.439	4.340	30	30	JIEC	
C[C@H](CN[C@H](C(=O)Nc1ccc(-c2cnn(C)c2)cn1)c1ccccc1)c1ccc(C#N)cc1	2332241366	SEDFZSHSBUXKAC-BCHFMIIMSA-N	450.546	4.427	30	30	JIEC	
N/C(=N\OC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	8626672	SHMJDIZRYMFNFE-UHFFFAOYSA-N	480.311	4.384	30	30	JIEC	
COc1cc(C(=O)ON=C2CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC	254759350	LJRMRUQTCBVBOQ-OAHLLOKOSA-N	473.438	4.399	30	30	JIEC	
CCCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCC)c2N2CCOCC2)SC1=S	2265369603	NGSVJNABADKJTG-UHFFFAOYSA-N	488.679	4.057	30	30	JIEC	
O=C1C=C(c2ccc(Br)cc2)OC(=O)[C@@H]1C(=O)c1ccc(Br)cc1	1043943	DIYPUVSHRBGZEP-INIZCTEOSA-N	450.082	4.178	30	30	JIEC	
CN(C)C=NC(=O)CC[C@@H](c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1	2265278960	KYKYRBOOGKWTRS-INIZCTEOSA-N	461.893	4.166	30	30	JIEC	
CCCCCCCCCCCCCC(=O)OC[C@H](CO)O[P@](=O)(O)OCC[N+](C)(C)C	100036660	YHKDPQIDTRNRNQ-NRFANRHFSA-O	468.592	4.431	30	30	JIEC	
O=S(=O)(O)[C@@]1(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]1(F)C(F)(F)F	100425101	XLDBMBOTMFUENJ-NHYDCYSISA-N	462.130	4.001	30	30	JIEC	
O=S(=O)(O)[C@]1(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]1(F)C(F)(F)F	100425106	XLDBMBOTMFUENJ-LWMBPPNESA-N	462.130	4.001	30	30	JIEC	
C[C@H](C(=O)CC(O)(C(F)(F)Cl)C(F)(F)Cl)C(O)(C(F)(F)Cl)C(F)(F)Cl	95786705	KCIDOOFWLXHRKV-GSVOUGTGSA-N	469.967	4.370	30	30	JIEC	
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)[C@H](C)O)OC(=O)[C@H](C)O	256494695	VBXKJDLCCOSZKQ-FDFHNCONSA-N	474.635	4.228	30	30	JIEC	
COc1ccc(Cl)cc1/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)S1	1041426	DTAUICHJAHTHBD-HNNXBMFYSA-N	473.860	4.495	30	30	JIEC	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1	12340749	BHKFIXOISJVEPJ-ZJSXRUAMSA-N	476.514	4.498	30	30	JIEC	
CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCN	100051255	MSDNZILMCJTFIJ-UHFFFAOYSA-N	455.776	4.092	30	30	JIEC	
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCC4CCCC4)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	118939329	SVZRBMJEINPFCK-HVBFQCNSSA-N	498.660	4.325	30	30	JIEC	
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1	12340750	BHKFIXOISJVEPJ-URXFXBBRSA-N	476.514	4.498	30	30	JIEC	
COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(NC[C@H](N)CS)cc1-c1cccc2ccccc12	28340900	XVWPFYDMUFBHBF-UQBPGWFLSA-N	479.646	4.493	30	30	JIEC	
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)[C@H](C)O)OC(=O)[C@@H](C)O	111902243	VBXKJDLCCOSZKQ-BHDDXSALSA-N	474.635	4.228	30	30	JIEC	
CC[C@H]1[C@@H]2C=C[C@@H]3[C@H]4C/C=C\C(=O)NCCC[C@@H]5NC(=O)C(=C5O)C(=O)/C=C\[C@@H]4C[C@@H]3[C@H]2C[C@H]1C	2265384831	WSUGGLXIPUHOSG-BPFOYFCHSA-N	478.633	4.015	30	30	JIEC	
COc1cc(C(=O)ON=C2CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC	254759344	LJRMRUQTCBVBOQ-HNNXBMFYSA-N	473.438	4.399	30	30	JIEC	
CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)[C@@H](C)O)OC(=O)[C@@H](C)O	111902239	VBXKJDLCCOSZKQ-YPAWHYETSA-N	474.635	4.228	30	30	JIEC	
COc1ccc(S(=O)(=O)Oc2ccc(N=Cc3cc(OC)c(OC)c(OC)c3)cc2)cc1	254560140	PCWYKZZJCUHYDI-UHFFFAOYSA-N	457.504	4.239	30	30	JIEC	
CCOC(=O)COc1c(C#N)sc2c1c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1	1035345	BIXGTYZSBAMVEQ-UHFFFAOYSA-N	463.540	4.386	30	30	JIEC	
N/C(=N\OC(=O)c1ccccc1Cl)c1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1	8637161	KHRAESRFTNGRFQ-UHFFFAOYSA-N	463.342	4.445	30	30	JIEC	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=O)N[C@@H](CO)c1ccccc1)c1ccnc2ccccc12	2048487697	QJELCCSBIFISEJ-GALCICCQSA-N	456.590	4.205	30	30	JIEC	
CCCC[C@]1(OC)OCC(=O)[C@@]2(O1)[C@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C	604970858	BDIYOTVTJVHFJF-KDLIJZHOSA-N	490.612	4.448	30	30	JIEC	
CCCCCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	604970907	KZMKFAJYVZNKJS-YBFVGNIGSA-N	490.612	4.027	30	30	JIEC	
C[C@@H](COc1ccc(C(C)(C)c2ccc(OC[C@@H](C)OC[C@@H]3CO3)cc2)cc1)OC[C@@H]1CO1	34064846	BIQUGUWHHLMHCS-KYVQNOJUSA-N	456.579	4.378	30	30	JIEC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@]1(CO)COCC(CO)(CO)[C@@H]1O	111409272	BPFNDUHQLDMVAQ-BDYUSTAISA-N	488.706	4.132	30	30	JIEC	
C[C@@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C)c2)cn1)c1ccccc1)c1ccc(C#N)cc1	2332241365	SEDFZSHSBUXKAC-AFMDSPMNSA-N	450.546	4.427	30	30	JIEC	
CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@]1(C)C(=O)C1=C(O)CNC1=O	299811072	UMKOZLXBYGWNCI-SNLNQXGOSA-N	485.665	4.259	30	30	JIEC	
CN(C)C=NC(=O)CC[C@H](c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1	2265278961	KYKYRBOOGKWTRS-MRXNPFEDSA-N	461.893	4.166	30	30	JIEC	
COc1ccc(NS(=O)(=O)c2ccc(OCC(F)(F)F)c(C#N)c2OCC(F)(F)F)cc1	1040839	UYFWMGCEOZOOFW-UHFFFAOYSA-N	484.374	4.250	30	30	JIEC	
COc1ccc(Cl)cc1/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)S1	12367866	DTAUICHJAHTHBD-OAHLLOKOSA-N	473.860	4.495	30	30	JIEC	
N/C(=N\S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1ccccn1	20413184	ABTBIUGVKVCNMD-UHFFFAOYSA-N	467.290	4.183	30	30	JIEC	
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O[P@@](=O)(O)OCCN	140325639	VSGXTXLYRCFYTI-FQEVSTJZSA-N	453.557	4.464	30	30	JIEC	
CN1c2ccccc2C(=O)/C(=N\Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)S1(=O)=O	13465984	YNAGFTXTNHJSCF-MFKUBSTISA-N	451.348	4.112	30	30	JIEC	
CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC5(OC(C)(c6ccccc6)O5)[C@]4(C)[C@H]3CC[C@@]21C	96341781	APPSSTWGLWCDFX-MOWFBANMSA-N	480.601	4.035	30	30	JIEC	
CCCC[C@@]1(OC)OCC(=O)[C@@]2(O1)[C@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C	604970859	BDIYOTVTJVHFJF-PHWIPFFKSA-N	490.612	4.448	30	30	JIEC	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C	4212942	UWGRWFCLGQWKPR-GSTUPEFVSA-N	478.576	4.326	30	30	JIEC	biogenic,in-man
C[C@@H](C(=O)CC(O)(C(F)(F)Cl)C(F)(F)Cl)C(O)(C(F)(F)Cl)C(F)(F)Cl	95786703	KCIDOOFWLXHRKV-VKHMYHEASA-N	469.967	4.370	30	30	JIEC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(CO)COCC(CO)(CO)[C@H]1O	111409280	BPFNDUHQLDMVAQ-XNMGPUDCSA-N	488.706	4.132	30	30	JIEC	
COC(=O)c1cc(C#N)c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc1C(OC)OC	1031792	SRUOTFIXHXSJSH-UHFFFAOYSA-N	470.334	4.069	30	30	JIEC	
Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CC[C@@H](O)c3ccccc3)oc21	39127111	MBKFWPYQHRTAFV-HSZRJFAPSA-N	460.917	4.190	30	30	JIEC	
Cc1c(C#N)c(N)nc(NCCCOCCCCO)c1/N=N/c1c(Cl)cc([N+](=O)[O-])cc1C#N	31362295	XESUQLJISQTRDH-ZQHSETAFSA-N	486.920	4.284	30	30	JIEC	
C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@H]1C)OCO3	38660797	CGWKMZYZZCWGCK-YSKMNHBWSA-N	482.529	4.285	30	30	JIEC	biogenic,in-vitro
CCC(=O)O[C@@]1(C(=O)CCl)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118930881	BDSYKGHYMJNPAB-ZDWTZTIGSA-N	484.967	4.051	30	30	JIEC	
N/C(=N\S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1)c1cccnc1	20413179	GLGJEMSORSLUBP-UHFFFAOYSA-N	467.290	4.183	30	30	JIEC	
Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2	1774020857	AYQOWJCWAQIBSR-UHFFFAOYSA-N	495.323	4.245	30	30	JIEC	
Cc1nc(-c2ccc(S(=O)(=O)N/N=C/c3ccco3)cc2)c(-c2ccc([N+](=O)[O-])cc2)o1	1041023	VDIVYESOGVCXNU-LPYMAVHISA-N	452.448	4.131	30	30	JIEC	
CC(=Nc1cc(C)cc(C)c1)N(C)CCN(CCCF)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	254457377	JQXVRCCWUIMBEB-UHFFFAOYSA-N	464.563	4.244	30	30	JIEC	
Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C#CC[C@H](O)c3ccccc3)oc21	39127109	MBKFWPYQHRTAFV-QHCPKHFHSA-N	460.917	4.190	30	30	JIEC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(CO)COCC(CO)(CO)[C@@H]1O	111409274	BPFNDUHQLDMVAQ-AHKZPQOWSA-N	488.706	4.132	30	30	JIEC	
O=C(NC(=S)Nc1ccc(F)cc1)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12	2142307	PQQUVQBPYJAHIQ-UHFFFAOYSA-N	451.327	4.033	30	30	JIEC	
CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(OC)cc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1	8636981	BHKFIXOISJVEPJ-XUZZJYLKSA-N	476.514	4.498	30	30	JIEC	
N/C(=N\OC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F)c1ccc(C(F)(F)F)cc1	8618110	RTBDCTZMVWDFMC-UHFFFAOYSA-N	487.316	4.295	30	30	JIEC	
COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@H](N)CS)cc1-c1cccc2ccccc12	28340908	XVWPFYDMUFBHBF-DFBJGRDBSA-N	479.646	4.493	30	30	JIEC	
C[S@](=O)(=S)OCCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O	604970815	XSGGFCJNHQGVKA-SSEXGKCCSA-N	463.662	4.363	30	30	JIEC	
CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)C(=O)C1=C(O)CNC1=O	40682922	UMKOZLXBYGWNCI-OYDRVIEISA-N	485.665	4.259	30	30	JIEC	
N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c1OCC(F)(F)F	8649028	OHFUZGJQYFFPCQ-UHFFFAOYSA-N	499.345	4.149	30	30	JIEC	
COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(N3C[C@H](C)O[C@H](C)C3)cc2)cc1OC	13468258	FHLGXXBWQOLRBO-BVKCHYSWSA-N	469.607	4.123	30	30	JIEC	
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](O)[C@H](O)[C@H]1OC(=O)C(O)=C1O	100139909	BMAZJYJXPQBTTA-STBDKYNUSA-N	456.576	4.499	30	30	JIEC	
CCCCCCCCCCCCCCCCCC(=O)OC[C@]1(CO)COCC(CO)(CO)[C@H]1O	111409277	BPFNDUHQLDMVAQ-VPUSJEBWSA-N	488.706	4.132	30	30	JIEC	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1	8636980	BHKFIXOISJVEPJ-QPPBQGQZSA-N	476.514	4.498	30	30	JIEC	
O=C1C=C(CCCCCCC2=CC(=O)C(Br)=CC2=O)C(=O)C=C1Br	95722655	FLJSEPKAJHNTLL-UHFFFAOYSA-N	456.130	4.041	30	30	JIEC	
COC(=O)/C(Cc1ccccc1[N+](=O)[O-])=N/NC1=N[C@H](c2ccc(Cl)c(Cl)c2)CS1	575440410	KQYYOERSQKQUOE-PFRBSUFTSA-N	467.334	4.407	30	30	JIEC	
Cn1ncc(NC(=O)O/N=C(\N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-n1cccc1	8618079	IPORFPMJCVHPSZ-UHFFFAOYSA-N	460.338	4.117	30	30	JIEC	
O=C(CCc1ccc(OC(=O)c2c3ccccc3nc3ccccc23)cc1)ON1C(=O)CCC1=O	72399660	GBOJMSAFBYZBOM-UHFFFAOYSA-N	468.465	4.147	30	30	JIEC	in-vitro
CCCCCCCCCCCCCCCCCC(=O)NCC[N+](CCO)(CCO)CCO	111903309	NIFFZSZDUHGGCX-UHFFFAOYSA-O	459.736	4.158	30	30	JIEC