smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)c1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(C(C)C)c1O	95921584	UXCRGVWMLWGVRH-RNGZQALNSA-N	370.398	0.910	0	30	FCAC	
CC1(C)C[C@H](C(=O)NCCOCCN2C(=O)C=CC2=O)C(C)(C)N1[O]	100406625	USNUHDLTUGBQNN-GFCCVEGCSA-N	352.411	0.269	0	30	FCAC	
CC[C@H](CO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	1044304	YEHOLRAJWCYIRY-CYBMUJFWSA-N	357.414	0.665	0	30	FCAC	
CC1(C)C[C@@H](C(=O)NCCOCCN2C(=O)C=CC2=O)C(C)(C)N1[O]	100406627	USNUHDLTUGBQNN-LBPRGKRZSA-N	352.411	0.269	0	30	FCAC	
CC(C)(C)C(=O)O[C@H]1CN2CC[C@H](OC(=O)C(C)(C)C)[C@@H]2[C@@H](O)[C@@H]1O	96327086	HTVAMNMAGIQAQZ-ODXJTPSBSA-N	357.447	0.712	0	30	FCAC	
CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	22050577	RXVXPDCGHDLLIM-ZBRFXRBCSA-N	368.382	0.799	0	30	FCAC	
CC1(C)O[C@@H]2[C@@H](C(=O)O)O[C@@H](N3CNc4c(N)nc(Cl)nc43)[C@H]2O1	604970568	FHLJQXZGTUCOMM-ZFVDQJKFSA-N	357.754	0.231	0	30	FCAC	
CCN(CC)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)C[C@@H](C)N12	96327119	HZAINNKOKMOIMP-UPPWKLIJSA-N	370.446	0.926	0	30	FCAC	
CC[C@H](O)Cn1c(NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	1044281	LLOCADYTYJBGDP-ZDUSSCGKSA-N	357.414	0.817	0	30	FCAC	
O=C(CCCCCCC(=O)ON1C(=O)CCC1=O)OC1C(=O)CCC1=O	200763801	UBRQVSKQQNAEPZ-UHFFFAOYSA-N	367.354	0.778	0	30	FCAC	
CCOC(=O)NC(=O)c1cn(Nc2ccc(F)cc2F)c(=O)[nH]c1=O	1039854	CMSLNZHFZINUTI-UHFFFAOYSA-N	354.269	0.576	0	30	FCAC	
CC(C)C(=O)OC[C@@H]1O[C@H](n2ccc(NO)nc2=O)[C@@H]2OC(C)(C)O[C@@H]12	2265384416	MNKXNZQOZRWRKB-SYEHKZFSSA-N	369.374	0.661	0	30	FCAC	
CC[C@@H](O)Cn1c(NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	1044282	LLOCADYTYJBGDP-CYBMUJFWSA-N	357.414	0.817	0	30	FCAC	
CC(=O)OC[C@@H]1O[C@@H](F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	72099119	JJXATNWYELAACC-MEBFFEOJSA-N	350.295	0.039	0	30	FCAC	
[N-]=[N+]=NCC(=O)Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	139062265	PPXOICYYCHOOJU-SECBINFHSA-N	356.298	0.337	0	30	FCAC	
CC[C@@H](CO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	1044303	YEHOLRAJWCYIRY-ZDUSSCGKSA-N	357.414	0.665	0	30	FCAC	
NCCCC[C@@H](N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O	5934787	AXTCRUUITQKBAV-UONOGXRCSA-N	363.414	0.591	0	30	FCAC	
CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@](O)(S(=O)(=O)O)CC[C@H]3[C@H]1C5	263584573	WRNPKVKCGDSRHN-QAUUSVLYSA-N	367.423	0.638	0	30	FCAC	
O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccccc1F	1565503777	VJBDRYQIXPZRPI-UHFFFAOYSA-N	368.265	0.714	0	30	FCAC	
NCCCC[C@H](N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O	4216734	AXTCRUUITQKBAV-KBPBESRZSA-N	363.414	0.591	0	30	FCAC	in-man
CCCCCn1c(=O)c2c(ncn2CCCC[C@H](O)CO)n(C)c1=O	33889939	JZDKVCDIZQBCLA-ZDUSSCGKSA-N	352.435	0.610	0	30	FCAC	
CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)O)[C@H](NC(=O)OC(C)(C)C)C1	2242137798	MNIFXJSCAKUZOX-GARJFASQSA-N	357.407	0.337	0	30	FCAC	
COc1ccc([C@@H]2CN(C(=O)Cn3nc4n(c3=O)CCCC4)C[C@H]2N)cc1	877238928	LATFLNBWETVABC-JKSUJKDBSA-N	371.441	0.343	0	30	FCAC	
CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)O)O[C@H]2N1CNc2c(N)nc(Cl)nc21	604970566	FHLJQXZGTUCOMM-NBBQQVJHSA-N	357.754	0.231	0	30	FCAC	
Cn1c(=O)c2[nH]c(=O)c(-c3ccc(Br)cc3)nc2n(C)c1=O	39125359	WPSJDLQJHSNADL-UHFFFAOYSA-N	363.171	0.750	0	30	FCAC	
CC(C)CN(CC(C)C)C[C@@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	4344403	AOQLAJBEIGIJPP-CQSZACIVSA-N	365.478	0.409	0	30	FCAC	
NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccsc2C(=O)O)cc1	3881283	GRNNEUJWSGMBGL-UHFFFAOYSA-N	362.410	0.895	0	30	FCAC	in-vitro
CC(C)[C@@]1(O)[C@@H](O)[C@@H]2[C@]3(C)C[C@]4(O)O[C@@H]([C@@H]5[C@H](C)CC[C@]53O)[C@]2(O)[C@@]41C	1616183599	HMPXQDVZEWENGB-WXYIRNTBSA-N	368.470	0.390	0	30	FCAC	biogenic
CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1Cl	4324751	WWOUNFGXEZLDJW-VIFPVBQESA-N	366.848	0.764	0	30	FCAC	
COc1ccc([C@H]2OC[C@H]3O[C@H](OC)[C@H](NC(C)=O)[C@@H](O)[C@H]3O2)cc1	35636202	BQXAGUXLANKRHQ-FFRIZKCHSA-N	353.371	0.346	0	30	FCAC	in-vitro
CCCCCn1c(=O)c2c(ncn2CCCC[C@@H](O)CO)n(C)c1=O	33889941	JZDKVCDIZQBCLA-CYBMUJFWSA-N	352.435	0.610	0	30	FCAC	
C[C@H]1[C@@H](O)[C@H](O)[C@H](C)P1c1ccccc1P1[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1C	34009038	MXGLKSVVRYVBHP-AGZRGMKUSA-N	370.366	0.926	0	30	FCAC	
CCOC(=O)C(CCCCN1CCOC1=O)(NC(C)=O)C(=O)OCC	139114873	VUIRTWBHRGHKNG-UHFFFAOYSA-N	358.391	0.610	0	30	FCAC	
CC(C)C(=O)OC[C@@H]1O[C@H](n2ccc(NO)nc2=O)[C@@H]2OC(C)(C)O[C@H]12	2265384415	MNKXNZQOZRWRKB-SQNXGDPESA-N	369.374	0.661	0	30	FCAC	
COC(=O)c1csc(S(=O)(=O)N[C@@H]2CCCCNC2=O)c1OC	1034454	ZZUCZEYTPMPDSH-SECBINFHSA-N	362.429	0.490	0	30	FCAC	
CC(=O)O[C@@H]1O[C@H](CF)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	38275807	NGYYXVXMDLMRLI-MBJXGIAVSA-N	350.295	0.039	0	30	FCAC	
Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)c1ccc(O)c(C(=O)O)c1	2243095	WAGGRALYROLUGE-UHFFFAOYSA-N	373.364	0.752	0	30	FCAC	
O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F)c1ccccc1	44171387	HLJZTLWDAQVZBU-WYFUGZQLSA-N	373.344	0.667	0	30	FCAC	
Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2cccc(F)c2)n(C)c1=O	1034560	DNFIZUIDJHQYPL-UHFFFAOYSA-N	373.388	0.458	0	30	FCAC	
Cn1c(CNC(=O)OC(C)(C)C)nnc1SCC(=O)N1CCOCC1	1040283	QSLYJJXGAAKIFT-UHFFFAOYSA-N	371.463	0.791	0	30	FCAC	
Cn1c(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(=O)n(C)c1=O	19924808	WTMJFTCVSJALRK-UHFFFAOYSA-N	369.347	0.824	0	30	FCAC	
Cn1c2c(c(=O)n(C)c1=O)NC(=O)/C(=C/C(=O)c1ccc(Cl)cc1)N2	100293057	DNIGXKGUCWZFOH-YFHOEESVSA-N	360.757	0.868	0	30	FCAC	
Cc1nn(C)c(N2CCN(S(C)(=O)=O)CC2)c1COc1cccnc1	725712392	MDBCVKVYVPKTAC-UHFFFAOYSA-N	365.459	0.784	0	30	FCAC	
CC(=O)N[C@H]1[C@H](OCc2ccc3ccccc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O	83429499	PJTVPDFSOUPHFE-FVVUREQNSA-N	361.394	0.300	0	30	FCAC	
CN1CN(C)S(=O)(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc21	138964663	QPVCMENCMBSJLZ-UHFFFAOYSA-N	353.853	0.618	0	30	FCAC	
O=C(O)/C=C/C(=O)Nc1ccc(N2CCOCC2)nc1N1CCOCC1	4324666	DWSNGRJYFBPVHN-ONEGZZNKSA-N	362.386	0.334	0	30	FCAC	
COC(=O)c1ccccc1S(=O)(=O)N1CCN(c2ncccn2)CC1	1042152	VNSKCRZYQQKDFK-UHFFFAOYSA-N	362.411	0.774	0	30	FCAC	
COCCOCCOCCOCCOCCOCCOCCOC	5701173	RQIOWVGTLVTEFX-UHFFFAOYSA-N	354.440	0.379	0	30	FCAC	
CC(=O)Nc1cc(S(=O)(=O)O)c2c(O)ccc(S(=O)(=O)O)c2c1	38635423	PBRJFOMELXZCDQ-UHFFFAOYSA-N	361.353	0.997	0	30	FCAC	
O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1F)c1ccccc1	80911194	HLJZTLWDAQVZBU-GRRKEVBASA-N	373.344	0.667	0	30	FCAC	
CCO[C@H]1CNC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1	95080581	VWTUFSFJTJNEGZ-STQMWFEESA-N	359.348	0.928	0	30	FCAC	
CCOC(=O)N1CCN(S(=O)(=O)c2coc(C)c2C(=O)OC)CC1	1028984	SCPALDYEBZHURJ-UHFFFAOYSA-N	360.388	0.837	0	30	FCAC	
CC[C@H](C)COC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@@H]2O)cc1F	44019737	WBAXSXXYPPILCT-HURACDMBSA-N	359.354	0.616	0	30	FCAC	in-vitro
CC(=O)O[C@@H]1[C@@H](CF)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	138559565	NGYYXVXMDLMRLI-RKQHYHRCSA-N	350.295	0.039	0	30	FCAC	
CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)OC)n2C)C1	1032949	PSKXUJFRGFSAFB-LLVKDONJSA-N	358.416	0.776	0	30	FCAC	
CCOC(=O)C(NC(=O)c1nn(-c2ccccc2)nc1C)C(=O)OCC	2151476	RZXPSXALQIQMEK-UHFFFAOYSA-N	360.370	0.800	0	30	FCAC	
COC(=O)c1ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)n1C	4324599	QZHPPGIKMRBAAP-UHFFFAOYSA-N	361.420	0.615	0	30	FCAC	
CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)c(N)cc1OC	33605272	LPMXVPCRYKKYRR-JTQLQIEISA-N	356.448	0.139	0	30	FCAC	
C[C@@H](O)/C=C/[C@H]1[C@H](C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	38933632	GKKBUYRPOITASA-BLQZLLBESA-N	374.474	0.181	0	30	FCAC	
CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	14590097	RXVXPDCGHDLLIM-DZVNLGKHSA-N	368.382	0.799	0	30	FCAC	
O=C(O)[C@H]1O[C@@H](N(O)c2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	6116730	SMIMBJWOGCTHGZ-ZOFXXKQRSA-N	361.350	0.441	0	30	FCAC	
CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)c(N)cc1OC	33605271	LPMXVPCRYKKYRR-SNVBAGLBSA-N	356.448	0.139	0	30	FCAC	
CNS(=O)(=O)c1cc(OC)c(OC)c(C(=O)NC[C@H]2CCCN2C)c1	608086	SODOSTUXGWHQII-LLVKDONJSA-N	371.459	0.436	0	30	FCAC	in-man
CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O	22050587	RXVXPDCGHDLLIM-SFFUCWETSA-N	368.382	0.799	0	30	FCAC	in-vitro
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COS(=O)(=O)O)C3)c2n1	44830109	HDPSUBZUCMNXAD-SCZZXKLOSA-N	366.403	0.919	0	30	FCAC	
CCCCn1c(=O)c2c(ncn2CCCC[C@@H](O)CO)n(CC)c1=O	13887175	NPIPLDIXIYLRJD-CYBMUJFWSA-N	352.435	0.703	0	30	FCAC	
COC(=O)c1cc(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c1C(=O)OC	5997472	UVKUTUMTHIGYKO-UHFFFAOYSA-N	368.294	0.620	0	30	FCAC	biogenic
CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)OC)n2C)C1	1032948	PSKXUJFRGFSAFB-NSHDSACASA-N	358.416	0.776	0	30	FCAC	
CC1(C)O[C@@H]2[C@@H](C(=O)O)O[C@@H](N3CNc4c(N)nc(Cl)nc43)[C@@H]2O1	604970565	FHLJQXZGTUCOMM-HEZDBXPZSA-N	357.754	0.231	0	30	FCAC	
O=C(Cc1cccnc1)N[C@H]1CCN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1	1571023187	IRUAJTPJORPNJM-LBPRGKRZSA-N	366.385	0.163	0	30	FCAC	
O=C(O)c1nccnc1C(=O)NCCN1CCN(Cc2ccccc2)CC1	19924862	NJIDZOZYJQNASA-UHFFFAOYSA-N	369.425	0.722	0	30	FCAC	
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	22012652	KIPRSJXOVDEYLX-KSTCHIGDSA-N	350.295	0.039	0	30	FCAC	
Cc1cc(CNC(=N)NC(N)=S)c(C)cc1CNC(=N)NC(N)=S	33381473	HYXLXCOPZUYZFY-UHFFFAOYSA-N	366.520	0.019	0	30	FCAC	
CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	575124486	RXVXPDCGHDLLIM-ZKXLYKBJSA-N	368.382	0.799	0	30	FCAC	
CCOC(=O)C(Cc1c(C)on(CC)c1=O)(NC(C)=O)C(=O)OCC	97974600	AIFFHYBAUMBLAV-UHFFFAOYSA-N	356.375	0.313	0	30	FCAC	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(N)=O)(N2CCCCC2)CC1	4333349	QSCZRHWNQHHZIG-UHFFFAOYSA-N	370.475	0.786	0	30	FCAC	
O=S(=O)(O)C[C@H](O)[C@H](O)[C@H](O)CCc1ccc(Cl)cc1Cl	31424840	RZHBRWSVUJWTRD-GRYCIOLGSA-N	359.227	0.897	0	30	FCAC	
NS(=O)(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)c1	4334634	WLVRNJZMHBZUMF-NSHDSACASA-N	363.395	0.914	0	30	FCAC	
CC[C@H](C)COC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H](O)[C@@H]2O)cc1F	22055728	WBAXSXXYPPILCT-XQXMBARZSA-N	359.354	0.616	0	30	FCAC	in-vitro
O=P(O)(O)Oc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1	31538176	XPWCRVGWWKLQCK-UHFFFAOYSA-N	366.048	0.101	0	30	FCAC	
CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N[C@H]2CCCCNC2=O)c1C	1034483	NBYKYHVFFYMNIV-NSHDSACASA-N	357.432	0.755	0	30	FCAC	
CCN1C(=O)C(C#N)=C(C)/C(=N/c2ccc(N(CCO)CCO)cc2)C1=O	33605860	APJGETPRJOQUPF-FXBPSFAMSA-N	370.409	0.779	0	30	FCAC	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CF)O[C@H](OC(C)=O)[C@@H]1OC(C)=O	38275806	NGYYXVXMDLMRLI-HTOAHKCRSA-N	350.295	0.039	0	30	FCAC	
COC(=O)c1cc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)oc1C	8636558	RHVVAQBGCUNEID-UHFFFAOYSA-N	374.396	0.823	0	30	FCAC	
C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	224722327	BJECBUMXZSBTMB-WBMRYOJMSA-N	364.329	0.380	0	30	FCAC	
CCOC(=O)C(=CNNS(=O)(=O)c1ccc(C)cc1)C(=O)OCC	2160978	YWCMIZOOXQHRRC-UHFFFAOYSA-N	356.400	0.788	0	30	FCAC	
CC(C)[C@]1(O)[C@@H](O)[C@@H]2[C@]3(C)C[C@]4(O)O[C@@H]([C@@H]5[C@H](C)CC[C@]53O)[C@]2(O)[C@@]41C	1616183598	HMPXQDVZEWENGB-PSYJNEMXSA-N	368.470	0.390	0	30	FCAC	biogenic
Cn1c2c(c(=O)n(C)c1=O)CN(C1CCN(Cc3ccccc3)CC1)CN2	4371649	HHUUCKTYWQBXHC-UHFFFAOYSA-N	369.469	0.934	0	30	FCAC	
CC(C)(O)C(C)(C)OB(O)c1cnn(S(=O)(=O)c2ccccc2)c1	200336846	MHKRUWYAKRGUQG-UHFFFAOYSA-N	352.221	0.374	0	30	FCAC	
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)NCCNC(=O)[C@H]1CC=CC[C@H]1C(=O)O	229854972	GNGMRTZFVQZHOO-XDQVBPFNSA-N	364.398	0.553	0	30	FCAC	
Cc1cn(Cc2ccccc2Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O	1034562	UJSGFWSXIZGTOY-UHFFFAOYSA-N	354.366	0.100	0	30	FCAC	
N=C(NCCC[C@H](NSc1ccccc1[N+](=O)[O-])C(=O)O)N[N+](=O)[O-]	2560764	VXWXSCOUCNSCDM-QMMMGPOBSA-N	372.363	0.731	0	30	FCAC	
Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1	27518692	MTEDBOAIQUHDQD-JHJVBQTASA-N	357.370	0.628	0	30	FCAC	in-vitro
Cc1cn([C@@H]2O[C@@]3(CO)CO[C@@H]2[C@@H]3OCc2ccccc2)c(=O)[nH]c1=O	38280075	INUHCZCTBOPIRO-KKBFJZEXSA-N	360.366	0.089	0	30	FCAC	
CC(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12	31308482	JLDYJXZCXHXBTL-UHFFFAOYSA-N	361.353	0.997	0	30	FCAC	
O=S1(=O)C[C@@H](O)[C@@H](S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C1	4390094	ZFPKCMCCLQLKEA-MNOVXSKESA-N	358.359	0.778	0	30	FCAC	
O=S(=O)(O)C[C@H](O)[C@@H](O)[C@H](O)CCc1ccc(Cl)cc1Cl	31424842	RZHBRWSVUJWTRD-WOPDTQHZSA-N	359.227	0.897	0	30	FCAC	
O=S1(=O)C[C@H](O)[C@@H](S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C1	1039708	ZFPKCMCCLQLKEA-QWRGUYRKSA-N	358.359	0.778	0	30	FCAC	
CN(C)CCCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1	473086921	ITTTVNWVCMFMMP-UHFFFAOYSA-N	357.414	0.791	0	30	FCAC	
O=C1NCCN1CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1	1030400	AOQJXJRCOUZLLO-UHFFFAOYSA-N	353.322	0.889	0	30	FCAC	
NCCCC[C@H](N[C@@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O	1999433	AXTCRUUITQKBAV-KGLIPLIRSA-N	363.414	0.591	0	30	FCAC	
Cc1nnsc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	1034144	KVNGRWBWADFWQR-AWEZNQCLSA-N	374.422	0.971	0	30	FCAC	
C[C@H](NCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H](O)c1ccccc1	1843137	UJSKUDDDPKGBJY-WFASDCNBSA-N	357.414	0.145	0	30	FCAC	biogenic,investigational
COc1ccc(NC(=O)c2nccnc2C(=O)O)c(N2CCOCC2)n1	4381410	QZNQHAKZUFJSHL-UHFFFAOYSA-N	359.342	0.667	0	30	FCAC	
CCCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	608049	SZEAUPPGLDXGJG-GFCCVEGCSA-N	355.460	0.947	0	30	FCAC	in-man
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12	6093603	HTBAVMIGXROYPQ-ZWNOBZJWSA-N	354.409	0.022	0	30	FCAC	in-vitro
O[C@@H]1[C@@H](O[C@@H]2[C@@H](O)c3ccccc3[C@@H](O)[C@H]2O)c2ccccc2[C@@H](O)[C@H]1O	2265351870	LIJIERLXPSMXHL-UNZHJGKSSA-N	374.389	0.023	0	30	FCAC	
CCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	1846137	SZEAUPPGLDXGJG-LBPRGKRZSA-N	355.460	0.947	0	30	FCAC	in-man
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1F	35906533	DPGJKBANJUBLLX-HTOAHKCRSA-N	350.295	0.039	0	30	FCAC	in-vitro
CCCn1c(=O)[nH]c(N)c(NC(=O)c2ccc(S(=O)(=O)O)cc2)c1=O	34414297	RDKPTOKBLGFAKJ-UHFFFAOYSA-N	368.371	0.028	0	30	FCAC	
NCC1(c2ccccc2)CCN(C(=O)CN2CCCCS2(=O)=O)CC1	1355327643	DEXZCJUUBOCYDH-UHFFFAOYSA-N	365.499	0.931	0	30	FCAC	
CC[C@H](C)COC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H](O)[C@H]2O)cc1F	22055736	WBAXSXXYPPILCT-KFQVSYRZSA-N	359.354	0.616	0	30	FCAC	in-vitro
CC(=O)Nc1ccc(N(CN2C(=O)CCC2=O)CN2C(=O)CCC2=O)cc1	4334724	NQEZJBXEHFFIRX-UHFFFAOYSA-N	372.381	0.664	0	30	FCAC	
CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O	44167387	BBFJZZWRXVVKEC-OVYGPGRDSA-N	351.399	0.945	0	30	FCAC	in-vitro
Cc1nnsc1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	1034143	KVNGRWBWADFWQR-CQSZACIVSA-N	374.422	0.971	0	30	FCAC	
CCN(CC)CC(=O)NN1CC(=O)N(c2cccc(Cl)c2)CC1=O	4335509	NNPMBBAMGAUODE-UHFFFAOYSA-N	352.822	0.888	0	30	FCAC	
CCN1C(=O)CC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	5852102	VTTYWZFJMMRQGP-JTQLQIEISA-N	355.416	0.083	0	30	FCAC	
CN(C)S(=O)(=O)c1nn(CC(N)=O)c2ccc(Br)cc12	607717046	JTZHWUVFEJLCDZ-UHFFFAOYSA-N	361.221	0.534	0	30	FCAC	
CC1(C)O[C@@H]2[C@@H](C(=O)NC3CC3)O[C@@H](n3cnc4c(O)ncnc43)[C@@H]2O1	1565504876	YVPAHLHNPVWTFR-JNIYBQFBSA-N	361.358	0.228	0	30	FCAC	
Cc1oc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCN1CCNC1=O	1030677	JZXBSLIUKJWUTB-UHFFFAOYSA-N	370.431	0.128	0	30	FCAC	
CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@@](O)(S(=O)(=O)O)CC[C@H]3[C@H]1C5	263584574	WRNPKVKCGDSRHN-QQDKQRRRSA-N	367.423	0.638	0	30	FCAC	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1F	35906532	DPGJKBANJUBLLX-MBJXGIAVSA-N	350.295	0.039	0	30	FCAC	in-vitro
CC(C)C(=O)OC[C@@H]1O[C@H](n2ccc(NO)nc2=O)[C@H]2OC(C)(C)O[C@H]12	2265384414	MNKXNZQOZRWRKB-RYDUCSDGSA-N	369.374	0.661	0	30	FCAC	
CC(C)[C@@]1(O)[C@H](O)[C@@H]2[C@]3(C)C[C@]4(O)O[C@@H]([C@@H]5[C@H](C)CC[C@]53O)[C@]2(O)[C@@]41C	1616183597	HMPXQDVZEWENGB-LXPBQSPFSA-N	368.470	0.390	0	30	FCAC	biogenic
CCS(=O)(=O)c1ccc(O)c(NC(=O)c2nccnc2C(=O)O)c1	4324933	DABDHXZTZKSBBY-UHFFFAOYSA-N	351.340	0.926	0	30	FCAC	
O=C(CSc1n[nH]c(=O)n1C1Cc2ccccc2C1)N1CCOCC1	1033987	VWZJACGNOJMTMK-UHFFFAOYSA-N	360.439	0.862	0	30	FCAC	
O=C1CC[C@@H](N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1	34335953	ZBXHNCURDISBRO-GFCCVEGCSA-N	355.350	0.114	0	30	FCAC	
COC(=O)CC[C@@H](C(=O)OC)N(CC(=O)OC)C(=O)c1ccccc1	1774020881	NMJNTECBWPKWMM-ZDUSSCGKSA-N	351.355	0.797	0	30	FCAC	
O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc2c1	38635862	FEWNRIKJXAQRJJ-UHFFFAOYSA-N	368.366	0.580	0	30	FCAC	
O=S(=O)(O)C[C@H](O)[C@@H](O)[C@@H](O)CCc1ccc(Cl)cc1Cl	31424841	RZHBRWSVUJWTRD-SRVKXCTJSA-N	359.227	0.897	0	30	FCAC	
CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)COCC(=O)O)c1	4307548	CWOKIISJEHAUAY-UHFFFAOYSA-N	366.370	0.740	0	30	FCAC	
C=CCOCC(COCC=C)(COCC=C)COC(=O)C[C@@H](O)C(=O)O	238790115	DKNLIZBTNZOPFS-OAHLLOKOSA-N	372.414	0.959	0	30	FCAC	
O=S1(=O)C[C@H](O)[C@H](S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C1	1039709	ZFPKCMCCLQLKEA-WDEREUQCSA-N	358.359	0.778	0	30	FCAC	
NS(=O)(=O)c1ccc(CNS(=O)(=O)c2cccc3nonc23)cc1	12368809	PAFMNHWWRAWUJD-UHFFFAOYSA-N	368.396	0.349	0	30	FCAC	
C[C@@H](NCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H](O)c1ccccc1	4212291	UJSKUDDDPKGBJY-DOMZBBRYSA-N	357.414	0.145	0	30	FCAC	biogenic,in-man
Cc1nn(C)c(C)c1CNS(=O)(=O)c1ccc(N2CCOCC2)nc1	20223698	PCBUHTWIBSEKGK-UHFFFAOYSA-N	365.459	0.747	0	30	FCAC	
O=P(O)(O)OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(Cl)ncnc32)O1	138916332	YFJGAOUJMFMUNV-BAJZRUMYSA-N	350.655	0.237	0	30	FCAC	
O=C(O)COCC(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1	1031178	UHKVFZOTBVULGK-UHFFFAOYSA-N	362.308	0.635	0	30	FCAC	
CC1(C)O[C@H]2[C@@H](C(=O)O)O[C@@H](N3CNc4c(N)nc(Cl)nc43)[C@@H]2O1	604970567	FHLJQXZGTUCOMM-QGOVLLJGSA-N	357.754	0.231	0	30	FCAC	
O=C(O)OC[C@H]1O[C@@H](n2cc(Cl)c(O)nc2=O)C[C@@H]1OC(=O)O	585138910	YPPGBBCAXBCCJK-RRKCRQDMSA-N	350.667	0.648	0	30	FCAC	
CC(C)CN(CC(C)C)C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	4344402	AOQLAJBEIGIJPP-AWEZNQCLSA-N	365.478	0.409	0	30	FCAC	
O=C(O)CSCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	4324950	NTILITYGTUKPRE-UHFFFAOYSA-N	352.412	0.877	0	30	FCAC	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](F)[C@@H]1OC(C)=O	142442688	LIPVVBXVHVLOLU-XVIXHAIJSA-N	350.295	0.039	0	30	FCAC	
CC(=O)Nc1ccc(S(=O)(=O)NCCN2CCNC2=O)cc1Cl	1030415	MKUZQCAPWNEBSU-UHFFFAOYSA-N	360.823	0.602	0	30	FCAC	
O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1F)c1ccccc1	80911196	HLJZTLWDAQVZBU-JJTUWOBKSA-N	373.344	0.667	0	30	FCAC	
CC(C)c1cc(O)cc(C(C)C)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	22061035	OCSNDZGMSQTRGL-RUKPJNHUSA-N	370.398	0.910	0	30	FCAC	in-vitro
CCN(CC)[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)C[C@H](C)N12	96327121	HZAINNKOKMOIMP-MQJAHNGFSA-N	370.446	0.926	0	30	FCAC	
COC(=O)c1csc(S(=O)(=O)N[C@H]2CCCCNC2=O)c1OC	1034453	ZZUCZEYTPMPDSH-VIFPVBQESA-N	362.429	0.490	0	30	FCAC	
O=C(O[C@H]1C[C@H](n2cnc3c(=O)[nH]cnc32)O[C@@H]1CO)c1ccccc1	38644373	RZQPZGXOKJLURQ-YNEHKIRRSA-N	356.338	0.625	0	30	FCAC	
C=CCOCC(COCC=C)(COCC=C)COC(=O)C[C@H](O)C(=O)O	238790116	DKNLIZBTNZOPFS-HNNXBMFYSA-N	372.414	0.959	0	30	FCAC	
CO[C@@H](COC(C)=O)[C@@H](OC)[C@@H](OC)[C@@H](COC(C)=O)OC(C)=O	34187217	RUAAXNGDIMCTCD-YJNKXOJESA-N	350.364	0.089	0	30	FCAC	
O=S1(=O)CCN(S(=O)(=O)c2ccccc2Br)CC1	37575407	HEGJZDSFQCKJSM-UHFFFAOYSA-N	354.247	0.868	0	30	FCAC	
CCCc1cnc(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)nc1	1032979	BZEZWSGFHPYVNY-UHFFFAOYSA-N	350.448	0.674	0	30	FCAC	
CC(C)(C)OC(=O)CN(CCN1C(=O)C=CC1=O)CC(=O)OC(C)(C)C	39351119	BTBBUJWMZNKNEJ-UHFFFAOYSA-N	368.430	0.897	0	30	FCAC	
COc1ccc(S(N)(=O)=O)cc1C(=O)NCC[C@H]1CN2CCC1CC2	2032530	LCGFRLAIITYQMT-ZDUSSCGKSA-N	367.471	0.804	0	30	FCAC	
COc1ccc(S(N)(=O)=O)cc1C(=O)NCC[C@@H]1CN2CCC1CC2	2032532	LCGFRLAIITYQMT-CYBMUJFWSA-N	367.471	0.804	0	30	FCAC	
O=S(=O)(O)c1ccc2c(S(=O)(=O)O)c(S(=O)(=O)O)ccc2c1	34595946	ARPQPTULFLQNBJ-UHFFFAOYSA-N	368.366	0.580	0	30	FCAC	
COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1CCCN1CC1CC1	607772	BTYDXWCTJDAEHA-CYBMUJFWSA-N	367.471	0.947	0	30	FCAC	in-man
C[C@@H](NCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H](O)c1ccccc1	1843146	UJSKUDDDPKGBJY-IUODEOHRSA-N	357.414	0.145	0	30	FCAC	biogenic,in-man
[N-]=[N+]=NCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	139062387	PPXOICYYCHOOJU-VIFPVBQESA-N	356.298	0.337	0	30	FCAC	
O=C(O)[C@H]1O[C@@H](N(O)c2ccc3c(c2)Cc2ccccc2-3)[C@H](O)[C@@H](O)[C@@H]1O	6116908	OFKGQSVPFXNLIL-IECFSIQFSA-N	373.361	0.346	0	30	FCAC	
CCCCn1c(=O)c2c(ncn2CCCC[C@H](O)CO)n(CC)c1=O	1551150	NPIPLDIXIYLRJD-ZDUSSCGKSA-N	352.435	0.703	0	30	FCAC	
O=S(=O)(O)c1cc2ccccc2c(S(=O)(=O)O)c1S(=O)(=O)O	38611985	GPUMPJNVOBTUFM-UHFFFAOYSA-N	368.366	0.580	0	30	FCAC	
O=C1CC[C@H](N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1	34335955	ZBXHNCURDISBRO-LBPRGKRZSA-N	355.350	0.114	0	30	FCAC	
NS(=O)(=O)c1cccc(NC(=O)Nc2cccc(S(N)(=O)=O)c2)c1	12368272	JXRYZWBFTCCILO-UHFFFAOYSA-N	370.412	0.625	0	30	FCAC	
C[C@H](NCCn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H](O)c1ccccc1	1843140	UJSKUDDDPKGBJY-SWLSCSKDSA-N	357.414	0.145	0	30	FCAC	biogenic,in-man
CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N[C@@H]2CCCCNC2=O)c1C	1034484	NBYKYHVFFYMNIV-LLVKDONJSA-N	357.432	0.755	0	30	FCAC	
COC(=O)C1=C(O)[C@@]2(C(=O)O)CC(C(=O)OC)=C(O)[C@@](C(=O)O)(C1)C2	13125172	GBXKQINQUOCIST-HUUCEWRRSA-N	356.283	0.296	0	30	FCAC	
CCN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CCO	1041131	TXPMSJDFKLAPQG-UHFFFAOYSA-N	357.414	0.453	0	30	FCAC	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	22012656	KIPRSJXOVDEYLX-DHGKCCLASA-N	350.295	0.039	0	30	FCAC	
COc1ccc([C@@H]2OC[C@H]3O[C@H](OC)[C@H](NC(C)=O)[C@@H](O)[C@H]3O2)cc1	44127324	BQXAGUXLANKRHQ-IKIFYQGPSA-N	353.371	0.346	0	30	FCAC	in-vitro
NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	3137949	PVCXPCQIMQZFRI-UHFFFAOYSA-N	370.412	0.625	0	30	FCAC	
O[C@@H]1[C@@H](O[C@H]2c3ccccc3[C@@H](O)[C@@H](O)[C@@H]2O)c2ccccc2[C@@H](O)[C@H]1O	2265351684	HDQGVGYBTSYKAH-IHRHECOVSA-N	374.389	0.023	0	30	FCAC	
NS(=O)(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)c1	4334633	WLVRNJZMHBZUMF-LLVKDONJSA-N	363.395	0.914	0	30	FCAC	
CN1CCN(Cc2cc(F)ccc2B(O)OC(C)(C)C(C)(C)O)CC1	232322208	FPYVJCKKZBDBFN-UHFFFAOYSA-N	352.259	0.827	0	30	FCAC	
CCN1C(=O)CC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	5852143	VTTYWZFJMMRQGP-SNVBAGLBSA-N	355.416	0.083	0	30	FCAC	
CC1=NN(c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)C(=O)C1	197323081	RBGCOUVSXFSBCX-UHFFFAOYSA-N	362.385	0.392	0	30	FCAC	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1Cl	4324750	WWOUNFGXEZLDJW-SECBINFHSA-N	366.848	0.764	0	30	FCAC	
O=S1(=O)C[C@@H](S(=O)(=O)Cc2cccc(C(F)(F)F)c2)[C@H](O)C1	4390092	ZFPKCMCCLQLKEA-GHMZBOCLSA-N	358.359	0.778	0	30	FCAC	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCNC(=O)[C@H]1CC=CC[C@H]1C(=O)O	33888526	GNGMRTZFVQZHOO-LVEBTZEWSA-N	364.398	0.553	0	30	FCAC	
OCCOCCOCCOCCOCCOCC(O)(Cl)Cl	114024182	CSSMBUJNSXLHTR-UHFFFAOYSA-N	351.223	0.185	0	30	FCAC	
CC(C)[C@]1(O)[C@H](O)[C@@H]2[C@]3(C)C[C@]4(O)O[C@@H]([C@@H]5[C@H](C)CC[C@]53O)[C@]2(O)[C@@]41C	1616183596	HMPXQDVZEWENGB-FMKPOLSLSA-N	368.470	0.390	0	30	FCAC	biogenic
O=C(CN1CCc2ccccc21)NN1CC(=O)N(c2ccccc2)CC1=O	1036550	IFFBUMNWUKUHJB-UHFFFAOYSA-N	364.405	0.956	0	30	FCAC	
COC(=O)c1ccc(S(=O)(=O)N(CCO)Cc2ccccc2)n1C	1029756	YTFCSXCZIPAABB-UHFFFAOYSA-N	352.412	0.995	0	30	FCAC	
Nc1nc(OCc2ccccc2)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1	3802740	MTEDBOAIQUHDQD-YNEHKIRRSA-N	357.370	0.628	0	30	FCAC	in-vitro
Cc1nc2c(ncn2-c2ccccc2)c(=O)n1NC(=O)CN1CCOCC1	20432188	UZUVTNZNCCLPCA-UHFFFAOYSA-N	368.397	0.293	0	30	FCAC	
OCC1(Nc2nc(N3CC3)nc(N3CC3)n2)COC(c2ccccc2)OC1	1855988	VPZWBHONOYDQMO-UHFFFAOYSA-N	370.413	0.400	0	30	FCAC	
OC(Cn1cncn1)(Cn1cncn1)c1ccc(-n2cncn2)cc1F	35950196	MMBHIHSCHXTGOX-UHFFFAOYSA-N	355.337	0.177	0	30	FCAC	in-vitro
CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](N)C1	115670716	IZABLUDXAWYTNU-WCQGTBRESA-N	367.837	0.374	0	30	FCAC	
O=C(NCCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)O)[C@H]1CC=CC[C@H]1C(=O)O	229854967	GNGMRTZFVQZHOO-XJFOESAGSA-N	364.398	0.553	0	30	FCAC	
NCCCC[C@@H](N[C@@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O	1997200	AXTCRUUITQKBAV-ZIAGYGMSSA-N	363.414	0.591	0	30	FCAC	
O=S(=O)(O)C[C@H](O)[C@H](O)[C@@H](O)CCc1ccc(Cl)cc1Cl	31424839	RZHBRWSVUJWTRD-SDDRHHMPSA-N	359.227	0.897	0	30	FCAC	
CNS(=O)(=O)c1cc(OC)c(OC)c(C(=O)NC[C@@H]2CCCN2C)c1	1846065	SODOSTUXGWHQII-NSHDSACASA-N	371.459	0.436	0	30	FCAC	in-man