smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CO[C@H](CI)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O	33815310	KADYVQWJOLNYEE-UEWQFTGXSA-N	430.170	-0.752	50	1	IBGF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O	35091066	WWVUYTIIDZQBTR-SSHHRWTQSA-N	427.421	-0.662	50	1	IBGF	
CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\NC(=O)OCC)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O	102832009	VNYZAXKMUWIRIZ-TVQWYVNWSA-N	439.465	-0.205	50	1	IBGF	
COC(=O)C1=CO[C@H](OOC(=O)CC[C@H](N)C(=O)O)[C@@H]2[C@@H]1[C@@H](O)C[C@]2(C)OOC(C)=O	263637769	PHBSAGCAAFZIAP-YKECRKLNSA-N	447.393	-0.683	50	1	IBGF	
CCOC(=O)N(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O	169337620	BKBRTJXXPUHKNK-QEJZJMRPSA-N	425.486	-0.388	50	1	IBGF	
C=CS(=O)(=O)N[C@@H](CSSC[C@H](NS(=O)(=O)C=C)C(=O)OC)C(=O)OC	96021304	JSNWRNDCXGKMBZ-UWVGGRQHSA-N	448.566	-0.423	50	3	IBGF	
CC(C)CC(=O)O[C@H]1CC=C(OO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CC(=O)[C@H](C)[C@H]12	2356399882	JGAYBDTVIFYOSV-QTRMCBGXSA-N	444.477	-0.179	50	1	IBGF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(C(=O)NN)c3)NC(=O)NC1=O)C2	167656190	ZMXYWILPEQWXIY-OAQYLSRUSA-N	434.412	-0.721	50	1	IBGF	
CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@@]2(O)[C@@H](O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	169302372	VKHSZZVEZNEGPG-MOIBIKJHSA-N	428.441	-0.011	50	1	IBGF	
O[C@@H](CN(CCCl)CCCl)[C@@H](O)[C@@H](O)[C@H](O)CN(CCCl)CCCl	254133094	KUNHEPCZGADDFE-LVEBTZEWSA-N	430.200	-0.011	50	1	IBGF	
NNC(=O)N1C(=O)c2cc(S(=O)(=O)O)cc3c(N)c(S(=O)(=O)O)cc(c23)C1=O	31351553	BWLXPDSCKRCNGX-UHFFFAOYSA-N	430.376	-0.905	50	1	IBGF	in-vitro
N#Cc1cccc(/C=N/NC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1	299830594	XKZGDPRGQFZJTP-DMSZEUQRSA-N	427.413	-0.499	50	1	IBGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4	49802281	OMQGNZVAICZRIY-FBDQTLIRSA-N	446.449	-0.287	50	1	IBGF	
CN(NC(=O)Nc1ccccc1)c1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	95581819	NYUIMXRMRMFLLO-XNIJJKJLSA-N	430.425	-0.807	50	1	IBGF	
Nc1nc(/N=N/NC(=O)Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13517351	BXBLMGBYGWCFTQ-SDBHATRESA-N	429.397	-0.160	50	1	IBGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4	84688233	OMQGNZVAICZRIY-SBPMYGIRSA-N	446.449	-0.287	50	1	IBGF	
C[C@H]1O[C@@]2(C[C@@H]3N4C(=O)[C@@]5(CO)SS[C@]4(C[C@]3(O)[C@@H]2O)C(=O)N5C)C(=O)C1(C)C	3915741	ODGGLAWTFMFKDG-GQOWRZHOSA-N	444.531	-0.912	50	1	IBGF	
N=c1ccn(CO[C@H](CO[P@](=O)(O)OC[C@@H]2[C@@H]3C=C(C=O)C[C@@H]32)[C@@H](O)CO)c(O)n1	2356705245	CBCPCGFQIZXRQI-QKGCVVFFSA-N	445.365	-0.711	50	1	IBGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4	84739006	OMQGNZVAICZRIY-WHNVIAGYSA-N	446.449	-0.287	50	1	IBGF	
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(OOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)c1C2=O	70451109	STBXEMMAAQYJQQ-TUGJPZLJSA-N	448.380	-0.865	50	1	IBGF	biogenic,in-vitro
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4	84688234	OMQGNZVAICZRIY-PSTNSYLUSA-N	446.449	-0.287	50	1	IBGF	
CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@@]2(O)[C@H](O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]12	38140665	VKHSZZVEZNEGPG-YHVKATCJSA-N	428.441	-0.011	50	1	IBGF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@H](O)[C@H](C)C2=CC(=O)[C@@](C)(O2)[C@H]1O	2356700937	NGOAHMYLNDMUGV-ZXFRROFRSA-N	444.864	-0.011	50	1	IBGF	
Nc1nc(/N=N/NC(=O)NCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13517422	GBHCMSQRMBZMIQ-XNIJJKJLSA-N	443.424	-0.482	50	1	IBGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4	49802279	OMQGNZVAICZRIY-GEQPWVQNSA-N	446.449	-0.287	50	1	IBGF	
Cc1cn([C@H]2C[C@@H](O)[C@@H](C(=O)NCCN(N=O)C(=O)Nc3ccccc3)O2)c(=O)[nH]c1=O	26574585	OHEFCSNYQUVTRR-KFWWJZLASA-N	446.420	-0.175	50	1	IBGF	
O=C1CC[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@H]5[C@@H]([C@H](O)CC[C@H]5O)N4C1=O)C(=O)N23	2356639678	ZJUQZCAFDJFOTB-ASNKKWNRSA-N	426.516	-0.539	50	1	IBGF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(C(=O)NN)cc3[nH]2)cc1	586940402	PCESLKDYQRXOBG-UHFFFAOYSA-N	427.446	-0.367	50	1	IBGF	
O=C(CBr)NC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1O	28020566	OZWKAOSTHBSLNP-LKEWCRSYSA-N	427.049	-0.541	50	1	IBGF	
Cc1cn([C@@H]2C[C@H](O)[C@@H](C(=O)NCCN(N=O)C(=O)Nc3ccccc3)O2)c(=O)[nH]c1=O	26574587	OHEFCSNYQUVTRR-KKUMJFAQSA-N	446.420	-0.175	50	1	IBGF	
O=C(CBr)NC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)C[C@H]1O	28020562	OZWKAOSTHBSLNP-ZXFLCMHBSA-N	427.049	-0.541	50	1	IBGF	
O=NN(CCCl)C(=O)NCC[C@H](n1cc(F)c(=O)[nH]c1=O)n1c(=O)[nH]cc(F)c1=O	29210112	FVWXMXLWYBNFRI-SECBINFHSA-N	449.758	-0.966	50	1	IBGF	
O=C(O)CN(CC(=O)NCCN=C=S)[C@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O	19362768	YGADPBQROKNTDW-QWHCGFSZSA-N	430.483	-0.626	50	1	IBGF	
Cc1cc(=O)c2cc3c(cc2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3	85643185	YCJPMLOGJAGGDH-RFGKEDTNSA-N	440.445	-0.432	50	1	IBGF	biogenic,in-vitro
Cc1cn([C@@H]2C[C@H](O)[C@H](C(=O)NCCN(N=O)C(=O)Nc3ccccc3)O2)c(=O)[nH]c1=O	40690094	OHEFCSNYQUVTRR-SOUVJXGZSA-N	446.420	-0.175	50	1	IBGF	
C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@@H](O)[C@@H](C)C2=CC(=O)[C@@](C)(O2)[C@H]1O	238733295	NGOAHMYLNDMUGV-YJPFHOICSA-N	444.864	-0.011	50	1	IBGF	
CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@@]2(O)[C@H](O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]12	38140667	VKHSZZVEZNEGPG-NMGJHIPTSA-N	428.441	-0.011	50	1	IBGF	
Cc1cc(=O)c2cc3c(cc2o1)OC(C)(C)[C@H](OOC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C3	2356305382	YCJPMLOGJAGGDH-DGWIIEBVSA-N	440.445	-0.432	50	1	IBGF	
O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)NCCN=C=S	19369644	YGADPBQROKNTDW-STQMWFEESA-N	430.483	-0.626	50	1	IBGF	
C=C(CCO[C@@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O)C[C@@H](O)C=C(C)C=O	2356656838	ZUAZXKFLMFDUQO-BOQPXBONSA-N	430.450	-0.213	50	1	IBGF	
Cc1cc(O)c2c(c1)C(=O)c1cccc(OOC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O)c1C2=O	2356673029	FQYRHGOEXPNEIB-ITHTXLDVSA-N	432.381	-0.571	50	1	IBGF	
COc1ccc(/C=N/NC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	299828637	SCUGUQSYCLGIJI-LCVGJYILSA-N	432.429	-0.362	50	1	IBGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4	84739008	OMQGNZVAICZRIY-IPRODSRXSA-N	446.449	-0.287	50	1	IBGF	
CC1=C[C@@H]2OC(=O)[C@@H](C)[C@@H]2CCC(C=O)=CC[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356626338	TZXUUTQEICXCOH-ZQWOTZAHSA-N	426.462	-0.395	50	1	IBGF	
C[C@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	40764362	BKZBUVXISFIAFL-XKRMLVKGSA-N	430.417	-0.762	50	1	IBGF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@H](O)[C@@H](C)C2=CC(=O)[C@@](C)(O2)[C@@H]1O	2356700935	NGOAHMYLNDMUGV-JWRXFRBFSA-N	444.864	-0.011	50	1	IBGF	
N=c1ccn(CO[C@H](CO[P@](=O)(O)OC[C@@H]2[C@@H]3C=C(C=O)C[C@H]32)[C@H](O)CO)c(O)n1	2356705244	CBCPCGFQIZXRQI-KJWHEZOQSA-N	445.365	-0.711	50	1	IBGF	
CC1(C)CCC[C@]2(C)[C@H]1[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C=C(C=O)[C@]2(O)C=O	2356386685	SHDYCTBDQDSUFQ-BOBCGXFCSA-N	428.478	-0.927	50	1	IBGF	
CCCCO/N=C(/C(=O)N[C@H]1CN2CC(C#N)=C(C(=O)O)N2C1=O)c1csc(N)n1	40475164	HDWPDJMKYVFKSH-RLQRSZDNSA-N	433.450	-0.334	50	1	IBGF	
O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)NCCN=C=S	22034078	YGADPBQROKNTDW-CHWSQXEVSA-N	430.483	-0.626	50	1	IBGF	
Cc1cc(O)c2c(c1)C(=O)c1cccc(OOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)c1C2=O	70455628	FQYRHGOEXPNEIB-TUGJPZLJSA-N	432.381	-0.571	50	1	IBGF	biogenic,in-vitro
COC1=C(C)C(=O)c2ccc(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@@H]3O)c(NNC(C)=O)c2C1=O	2356743136	GQIXMWQEUDYXSA-HVLPRTAHSA-N	436.417	-0.345	50	1	IBGF	
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(OOC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)c1C2=O	2356409797	STBXEMMAAQYJQQ-LHHVKLHASA-N	448.380	-0.865	50	1	IBGF	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NNC(=O)c4ccc(C)o4)ncnc32)[C@H](O)[C@@H]1O	29051016	RWTMPPMBCQQZDS-CVXDAYKESA-N	431.409	-0.760	50	1	IBGF	
CS[C@H]1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]2CCC(F)F)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O	29048417	ZRFLECCTJLQRPR-ARTRGHOGSA-N	432.917	-0.098	50	1	IBGF	
CC1(C)CCC[C@@]2(C)[C@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C=O)[C@]2(O)C=O	238777344	SHDYCTBDQDSUFQ-XEISFTBVSA-N	428.478	-0.927	50	1	IBGF	
CC(C)[C@@H](NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](C(=O)O)C(C)C)C(=O)O	29557481	SHJIFVBOMNBMRL-NNYUYHANSA-N	438.572	-0.527	50	1	IBGF	
CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1nncc1CCl	169333025	XEUSGNGLYVLCHO-WRQOLXDDSA-N	446.844	-0.155	50	1	IBGF	
C=C(CCO[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O)C[C@@H](O)C=C(C)C=O	2356656840	ZUAZXKFLMFDUQO-NADOGSGZSA-N	430.450	-0.213	50	1	IBGF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOCCCl)C3=O)N1C[C@@H]1N[C@@H]12	42964275	ODMJYBCEGUAAAP-HSVDZBDXSA-N	441.868	-0.338	50	1	IBGF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CC(=O)O)C(=O)[C@H]1O[C@@H]1C(=O)O	29337268	ZTNVVVFBRRUIIU-KKUMJFAQSA-N	437.405	-0.266	50	1	IBGF	
C[C@@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	40764363	BKZBUVXISFIAFL-WOYGGGPOSA-N	430.417	-0.762	50	1	IBGF	
CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@]2(O)[C@H]1C[C@@H]1[C@H](C(=O)c3c(O)cccc3[C@@]1(C)O)[C@H]2O	169302373	VKHSZZVEZNEGPG-DPAFOTLBSA-N	428.441	-0.011	50	1	IBGF	
COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cncc(C(=O)NN)c3)CC(=O)NC1=O)C2	96173724	DUSGJPIAOPKNDQ-QFIPXVFZSA-N	433.424	-0.266	50	1	IBGF	
COP(=O)(CC(=O)O[C@H]1C[C@H](n2cc(CCCl)c(=O)[nH]c2=O)O[C@@H]1CO)OC	29484488	ADNKTJWFVBALEW-QJPTWQEYSA-N	440.773	-0.005	50	1	IBGF	
Cc1cn([C@@H]2C[C@@H](O)[C@H](C(=O)NCCN(N=O)C(=O)Nc3ccccc3)O2)c(=O)[nH]c1=O	40690099	OHEFCSNYQUVTRR-QLFBSQMISA-N	446.420	-0.175	50	1	IBGF	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOCCCl)C3=O)N1C[C@H]1N[C@@H]12	101486843	ODMJYBCEGUAAAP-BYYFPVSQSA-N	441.868	-0.338	50	1	IBGF	
Cc1cn([C@H]2C[C@H](O)[C@@H](C(=O)NCCN(N=O)C(=O)Nc3ccccc3)O2)c(=O)[nH]c1=O	26574589	OHEFCSNYQUVTRR-ZNMIVQPWSA-N	446.420	-0.175	50	1	IBGF	
CC1(C)CN1P(=O)(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1)N1CC1(C)C	49771534	LWXGGXMUKKRLAW-ZYDUEYIDSA-N	429.414	-0.437	50	1	IBGF	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)Cl)[C@H]2O[C@H]([S@@](C)=O)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1	255281770	XSLGFIQRVCXUEU-JJOZWGCQSA-N	440.990	-0.595	50	1	IBGF	
CC1(C)C[N@@]1[P@](=O)(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1)[N@@]1CC1(C)C	1857624372	LWXGGXMUKKRLAW-FVUVWJSXSA-N	429.414	-0.437	50	1	IBGF	
C=C(CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O)C[C@@H](O)/C=C(\C)C=O	34370163	ZUAZXKFLMFDUQO-YHARGOIKSA-N	430.450	-0.213	50	1	IBGF	
CC1(C)C[N@@]1P(=O)(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1)[N@]1CC1(C)C	1857624380	LWXGGXMUKKRLAW-CRDBJUTQSA-N	429.414	-0.437	50	1	IBGF	
Cc1cn([C@H]2C[C@H]3O[C@@](CBr)(P(=O)(O)O)OC[C@H]3O2)c(=O)[nH]c1=O	45355672	PETFZZVENKYXAA-HNBLOZHYSA-N	427.144	-0.226	50	1	IBGF	
O[C@@H](CN(CCCl)CCCl)[C@H](O)[C@@H](O)[C@@H](O)CN(CCCl)CCCl	195460849	KUNHEPCZGADDFE-XUXIUFHCSA-N	430.200	-0.011	50	1	IBGF	
CO[C@H]1O[C@H](CNC(=O)c2ccc(CBr)c([N+](=O)[O-])c2)[C@@H](O)[C@H](O)[C@H]1O	2178320035	AHZZFRGMXZIJKZ-VVSAWPALSA-N	435.227	-0.327	50	1	IBGF	
CC1=C[C@@H]2OC(=O)[C@@H](C)[C@H]2CCC(C=O)=CC[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356626336	TZXUUTQEICXCOH-HTWBVHNTSA-N	426.462	-0.395	50	1	IBGF	
CN(CC(=O)N[C@H]1CS(=O)(=O)C[C@H]1Cl)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2	618007194	RVAUMCUJAXORSD-OCCSQVGLSA-N	449.938	-0.288	50	1	IBGF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOCCCl)C3=O)N1C[C@@H]1N[C@H]12	169294454	ODMJYBCEGUAAAP-MGYPYLCGSA-N	441.868	-0.338	50	1	IBGF	
COC(=O)C1=CO[C@H](OOC(=O)CC[C@H](N)C(=O)O)[C@@H]2[C@@H]1[C@H](O)C[C@@]2(C)OOC(C)=O	263637768	PHBSAGCAAFZIAP-IMMVTPMMSA-N	447.393	-0.683	50	1	IBGF	
CC1(C)CN1P(=O)(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1)N1CC1(C)C	84708813	LWXGGXMUKKRLAW-BJRNXZACSA-N	429.414	-0.437	50	1	IBGF	
CC1=C(C(=O)NNC(N)=S)C(c2ccc(O)cc2)C(C(=O)NNC(N)=S)=C(C)N1	66156694	GFMYLJJYOPQVNR-UHFFFAOYSA-N	435.535	-0.644	50	1	IBGF	
CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C=C(C=O)[C@]2(O)C=O	2356386688	SHDYCTBDQDSUFQ-STLVBXDMSA-N	428.478	-0.927	50	1	IBGF	
O=C1CC[C@H](O)[C@H]2[C@H]1C[C@@]13SS[C@]4(C[C@@H]5[C@@H](O)CC[C@H](O)[C@H]5N4C1=O)C(=O)N23	73047624	ZJUQZCAFDJFOTB-ASPVFGHRSA-N	426.516	-0.539	50	1	IBGF	
COc1ccc([C@H]2C(C#N)=C(N)NC(S[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)=C2C#N)cc1	49793830	QCFNBLARGXUHKP-YOTXKYLOSA-N	432.458	-0.698	50	1	IBGF	
C=C(CCO[C@H]1O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O)C[C@@H](O)/C=C(\C)C=O	238746264	ZUAZXKFLMFDUQO-ULKIJYDUSA-N	430.450	-0.213	50	1	IBGF	
C=C(CCO[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O)C[C@H](O)C=C(C)C=O	2356656841	ZUAZXKFLMFDUQO-ROMHJBHXSA-N	430.450	-0.213	50	1	IBGF	
CO[C@@]12[C@@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOCCCl)C3=O)N1C[C@H]1N[C@H]12	58583408	ODMJYBCEGUAAAP-QQBAJKGISA-N	441.868	-0.338	50	1	IBGF	
Cc1cn([C@@H]2C[C@@H](O)[C@@H](C(=O)NCCN(N=O)C(=O)Nc3ccccc3)O2)c(=O)[nH]c1=O	26574584	OHEFCSNYQUVTRR-ILXRZTDVSA-N	446.420	-0.175	50	1	IBGF	
CC(=O)NNC(=O)CSc1nnc(Cc2csc(NC(C)=O)n2)n1NC(C)=O	28816970	LPGJKZZMPXMBSF-UHFFFAOYSA-N	426.484	-0.367	50	1	IBGF	
O[C@@H](CN(CCCl)CCCl)[C@H](O)[C@@H](O)[C@H](O)CN(CCCl)CCCl	195460852	KUNHEPCZGADDFE-CRWXNKLISA-N	430.200	-0.011	50	1	IBGF	
CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N\NC(=O)OCC)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O	102372908	VNYZAXKMUWIRIZ-WNLBEJBISA-N	439.465	-0.205	50	1	IBGF	
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(OOC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O)c1C2=O	2356409798	STBXEMMAAQYJQQ-NIHZBZNOSA-N	448.380	-0.865	50	1	IBGF	
CCOC(=O)C[P@](=O)(O)OC[C@H]1O[C@@H](n2cc(CCCl)c(=O)[nH]c2=O)C[C@@H]1O	29483279	HXNRHDOASNEXHM-QJPTWQEYSA-N	440.773	-0.269	50	1	IBGF	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	299820184	COAUHTNZLQIQJT-OOYWNPAKSA-N	447.400	-0.463	50	1	IBGF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CCC(C=O)=CC[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356626335	TZXUUTQEICXCOH-FAKGLZEWSA-N	426.462	-0.395	50	1	IBGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4	49802282	OMQGNZVAICZRIY-PLBVZJRFSA-N	446.449	-0.287	50	1	IBGF	
CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(OCCOCCCl)=C(C)C1=O)[C@@H]2COC(N)=O	169294455	ODMJYBCEGUAAAP-IUFNKTFRSA-N	441.868	-0.338	50	1	IBGF	
COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3cncc(C(=O)NN)c3)NC(=O)NC1=O)C2	167601483	ZMXYWILPEQWXIY-NRFANRHFSA-N	434.412	-0.721	50	1	IBGF	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	299830574	XGSXLEUSXQHQAO-OOYWNPAKSA-N	447.400	-0.463	50	1	IBGF	
C[C@H]1C(=O)O[C@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C=O)CC[C@@H]21	2356704057	GCQQNDRUEXZFPE-VPHMAFBTSA-N	426.462	-0.394	50	1	IBGF	
C/C1=C\[C@@H]2OC(=O)[C@H](C)[C@H]2CC/C(C=O)=C\C[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	255270695	TZXUUTQEICXCOH-CTNQNAGRSA-N	426.462	-0.395	50	1	IBGF	
O=C1[C@@H]2Cc3nc[nH]c3C3(CCN(Cc4ccccc4B(O)O)CC3)N2C(=O)[C@@H]2CCCN12	963209028	VMZGSARKYMQHDC-OALUTQOASA-N	449.320	-0.661	50	1	IBGF	
COc1ccc(C2C(C(=O)NNC(N)=S)=C(C)NC(C)=C2C(=O)NNC(N)=S)cc1	66075212	VKQSMJGPBFBEJU-UHFFFAOYSA-N	449.562	-0.341	50	1	IBGF	
CC1(C)C[N@]1P(=O)(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1)[N@@]1CC1(C)C	1857624381	LWXGGXMUKKRLAW-JRQCBYCASA-N	429.414	-0.437	50	1	IBGF	
CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@]2(O)[C@H]1C[C@H]1[C@H](C(=O)c3c(O)cccc3[C@@]1(C)O)[C@H]2O	194931964	VKHSZZVEZNEGPG-XYSAXYGBSA-N	428.441	-0.011	50	1	IBGF	
O=C1CC[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@@]4(C[C@@H]5[C@H](O)CC[C@H](O)[C@@H]5N4C1=O)C(=O)N23	2356639679	ZJUQZCAFDJFOTB-BLFWJCBTSA-N	426.516	-0.539	50	1	IBGF	
O=C(CBr)NC[C@H]1O[C@H](n2cc(Br)c(=O)[nH]c2=O)C[C@@H]1O	28020557	OZWKAOSTHBSLNP-OOZYFLPDSA-N	427.049	-0.541	50	1	IBGF	
COP(=O)(CC(=O)OC[C@H]1O[C@@H](n2cc(CCCl)c(=O)[nH]c2=O)C[C@@H]1O)OC	29486677	LNSWRGSJGKXFJD-QJPTWQEYSA-N	440.773	-0.005	50	1	IBGF	
O=C(COc1ccccc1)N/N=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	8684510	NMQTXLJVOYYIFX-UORQTTPHSA-N	432.429	-0.606	50	3	IBGF	
CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@]2(O)[C@H]1C[C@@H]1[C@@H](C(=O)c3c(O)cccc3[C@@]1(C)O)[C@@H]2O	169302370	VKHSZZVEZNEGPG-RKMQXXBESA-N	428.441	-0.011	50	1	IBGF	
CN(N=O)C(=O)Nc1ccc(NC(=O)[C@@H]2O[C@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)cc1	299807969	HPSHEFLYJJLMJE-JLNYLFASSA-N	434.365	-0.648	50	1	IBGF	
O=C(CBr)NC[C@H]1O[C@H](n2cc(Br)c(=O)[nH]c2=O)C[C@H]1O	28020552	OZWKAOSTHBSLNP-BHNWBGBOSA-N	427.049	-0.541	50	1	IBGF	
O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)NCCN=C=S	19366892	YGADPBQROKNTDW-OLZOCXBDSA-N	430.483	-0.626	50	1	IBGF	
O=NN(CCCl)C(=O)NCC[C@@H](n1cc(F)c(=O)[nH]c1=O)n1c(=O)[nH]cc(F)c1=O	29210117	FVWXMXLWYBNFRI-VIFPVBQESA-N	449.758	-0.966	50	1	IBGF	
CO[C@]12[C@H]3N[C@@H]3CN1C1=C(C(=O)C(OCCOCCCl)=C(C)C1=O)[C@@H]2COC(N)=O	168324297	ODMJYBCEGUAAAP-ZBCMLKIBSA-N	441.868	-0.338	50	1	IBGF	
CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C=C(C=O)[C@@]2(O)C=O	2356386686	SHDYCTBDQDSUFQ-CZZUORRNSA-N	428.478	-0.927	50	1	IBGF	
N#CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCCCl)c3csc(N)n3)CN2C1	40690222	FPDXZMIVQHWZQD-VGHKJSEHSA-N	439.841	-0.895	50	1	IBGF	
COc1ccc(CCN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5ON=C(C(=O)NN)[C@H]45)[C@H]3C2=O)cc1OC	13395204	ZTKBTJUFYUKQLO-UKWMHHEXSA-N	428.445	-0.142	50	1	IBGF	
Cc1cc(O)c2c(c1)C(=O)c1cccc(OOC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)c1C2=O	2356673030	FQYRHGOEXPNEIB-LHHVKLHASA-N	432.381	-0.571	50	1	IBGF	
COC(=O)C1=CO[C@H](OOC(=O)CC[C@H](N)C(=O)O)[C@@H]2[C@@H]1[C@H](O)C[C@]2(C)OOC(C)=O	263637767	PHBSAGCAAFZIAP-FJFNKZSPSA-N	447.393	-0.683	50	1	IBGF	
CCOC(=O)C[P@@](=O)(O)O[C@H]1C[C@H](n2cc(CCCl)c(=O)[nH]c2=O)O[C@@H]1CO	33815348	JOVYLMZYEZBVCB-QJPTWQEYSA-N	440.773	-0.269	50	1	IBGF	
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(OOC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O)c1C2=O	2356409795	STBXEMMAAQYJQQ-FEBSWUBLSA-N	448.380	-0.865	50	1	IBGF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(C(=O)NN)c3)CC(=O)NC1=O)C2	96173723	DUSGJPIAOPKNDQ-JOCHJYFZSA-N	433.424	-0.266	50	1	IBGF	
CN(CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2	618007196	RVAUMCUJAXORSD-TZMCWYRMSA-N	449.938	-0.288	50	1	IBGF	
Cc1cc(O)c2c(c1)C(=O)c1cccc(OOC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O)c1C2=O	2356673031	FQYRHGOEXPNEIB-NIHZBZNOSA-N	432.381	-0.571	50	1	IBGF	
CC1(C)C[N@]1P(=O)(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1)[N@@]1CC1(C)C	1857624374	LWXGGXMUKKRLAW-OPFAQDNOSA-N	429.414	-0.437	50	1	IBGF	
C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@@H](O)[C@@H](C)C2=CC(=O)[C@](C)(O2)[C@H]1O	523041607	NGOAHMYLNDMUGV-MJSRPESYSA-N	444.864	-0.011	50	1	IBGF	biogenic
CN(C)c1ccc2c(c1)OC(N)=C(C#N)[C@@H]2c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	40762821	ZBUJHPXOAYDODK-DZOHQFGASA-N	441.444	-0.539	50	1	IBGF	
Cc1cn([C@H]2C[C@H]3O[C@](CBr)(P(=O)(O)O)OC[C@H]3O2)c(=O)[nH]c1=O	45384564	PETFZZVENKYXAA-MFYTUXHUSA-N	427.144	-0.226	50	1	IBGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@H]4CC[C@@H]1[C@@]23OO4	49802280	OMQGNZVAICZRIY-GPEFIJAESA-N	446.449	-0.287	50	1	IBGF	
CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCCN)B(O)O	169748502	AILSWIBFGYYZTK-AABGKKOBSA-N	446.357	-0.259	50	1	IBGF	in-vivo
C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)[C@]2(O)CCl)[C@@H](O)[C@@H](C)C2=CC(=O)[C@](C)(O2)[C@H]1O	523041596	NGOAHMYLNDMUGV-KTWPBXGMSA-N	444.864	-0.011	50	1	IBGF	biogenic
CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@]2(O)[C@H]1C[C@@H]1[C@@H](C(=O)c3c(O)cccc3[C@@]1(C)O)[C@H]2O	169302371	VKHSZZVEZNEGPG-CROUAYOESA-N	428.441	-0.011	50	1	IBGF	
CC(C)CC(=O)O[C@H]1CC=C(OO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CC(=O)[C@@H](C)[C@H]12	2356399880	JGAYBDTVIFYOSV-ITLXVSSSSA-N	444.477	-0.179	50	1	IBGF	
CC1(C)CCC[C@@]2(C)[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C=O)[C@]2(O)C=O	95913759	SHDYCTBDQDSUFQ-PSSSDSBLSA-N	428.478	-0.927	50	1	IBGF	biogenic,in-vitro
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	40568594	PPSRFFUFXFSOAO-AEAUEXCSSA-N	444.444	-0.372	50	1	IBGF	
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)CCl	34047691	ACMKROHDSXVONK-RYUDHWBXSA-N	441.872	-0.610	50	1	IBGF	
CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B(O)O	169748501	UCQIHCRMWNRFNP-QYZOEREBSA-N	432.330	-0.649	50	1	IBGF	in-vivo
C[C@@H]1C(=O)O[C@H]2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CCC=C(C=O)CC[C@H]12	2356704056	GCQQNDRUEXZFPE-LPSKYRDQSA-N	426.462	-0.394	50	1	IBGF	
CN(C)[C@@H]1C(=O)C(C#N)=C(O)[C@]2(O)[C@@H]1C[C@H]1[C@@H](C(=O)c3c(O)cccc3[C@@]1(C)O)[C@H]2O	38140664	VKHSZZVEZNEGPG-OUDXJVCDSA-N	428.441	-0.011	50	1	IBGF	
C[C@@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	40764361	BKZBUVXISFIAFL-YQLRYICMSA-N	430.417	-0.762	50	1	IBGF	
Nc1nc(/N=N/NC(=O)NC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13517371	TZGBOQSEONLBEY-SDBHATRESA-N	435.445	-0.349	50	1	IBGF	
COC(=O)C1=CO[C@H](OOC(=O)CC[C@H](N)C(=O)O)[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)OOC(C)=O	263637770	PHBSAGCAAFZIAP-ZCKJBANESA-N	447.393	-0.683	50	1	IBGF	
O=C1N2[C@@H]3[C@@H](O)CC[C@H](O)[C@H]3C[C@]23SS[C@]12C[C@@H]1[C@@H](O)CC[C@H](O)[C@H]1N2C3=O	40867115	UJDXMQJEYGMBMN-FQPNBHNHSA-N	428.532	-0.747	50	1	IBGF	in-vitro
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(OCCOCCCl)C3=O)N1C[C@H]1N[C@H]12	299809382	ODMJYBCEGUAAAP-FCRXOZLKSA-N	441.868	-0.338	50	1	IBGF	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C[C@@H]3[C@H]3C(C(=O)NN)=NO[C@@H]32)cc1OC	12952619	ZTKBTJUFYUKQLO-QANBLXNMSA-N	428.445	-0.142	50	1	IBGF	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	40568592	PPSRFFUFXFSOAO-SRMUXQRQSA-N	444.444	-0.372	50	1	IBGF	
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CCC[C@@H]1CN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H]([S@](C)=O)[C@H](O)[C@H](O)[C@H]2O)C1	2356853947	RKZYQAJFAZGGKD-WOIVNCFFSA-N	426.963	-0.937	50	1	IBGF	
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