smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)NS(=O)(=O)c1ccc(N/N=C2/C(=O)N(C[C@@H](C)O)C(=O)C(C#N)=C2C)cc1	101651787	PUTAZHZCMIEFFD-YXZYKNPESA-N	433.446	-0.131	50	40	IBGB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)NNC(=O)c1csc(N2CCOCC2)n1	9885083	PCTPCJYDWSPIGG-UHFFFAOYSA-N	433.446	-0.101	50	40	IBGB	
CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(OC)cc1	3769932	AGUIIAAUAJXAGH-JEMSNHSXSA-N	426.454	-0.783	50	40	IBGB	
CC(C)(C)[C@@H](NS(C)(=O)=O)C(=O)N1CCN(S(=O)(=O)CBr)CC1	95993568	DLQBSVWJQDGFHH-JTQLQIEISA-N	434.378	-0.223	50	40	IBGB	
CN1CCN(Cc2c(C(=O)N/N=C/c3ccc(O)c(O)c3)nnn2-c2nonc2N)CC1	19367854	MXFKZMYFLGKSJA-AWQFTUOYSA-N	442.440	-0.845	50	40	IBGB	
O[C@@H](CN(CCCl)CCCl)[C@H](O)[C@H](O)[C@H](O)CN(CCCl)CCCl	73330466	KUNHEPCZGADDFE-KPWCQOOUSA-N	430.200	-0.011	50	40	IBGB	
Cn1c(N)c(/C=N/NC(=O)c2nnsc2NC(=O)Nc2ccccc2)c(=O)n(C)c1=O	8694188	CPYPENIFMAKLPY-UFWORHAWSA-N	443.449	-0.074	50	40	IBGB	
COc1ccc(C(=O)NNC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	6445005	FWFHQCQABHUKLC-UHFFFAOYSA-N	432.462	-0.467	50	40	IBGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccc(F)c1)C=2C(=O)N(C)C	8756074	QVANPDMQXAKOJJ-ODDCISTRSA-N	428.445	-0.310	50	40	IBGB	
C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](CS[C@@H]1CCCCO1)C(=O)NN	13551081	ZMRWHYRFCBXNJI-OUCADQQQSA-N	447.558	-0.250	50	40	IBGB	
Cn1cnnc1SCc1c(C(=O)N/N=C/c2ccncc2)nnn1-c1nonc1N	2453687	UOYKFERABTWJHN-NGYBGAFCSA-N	426.426	-0.188	50	40	IBGB	
C/C(N)=C(\C#N)C(=O)COC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1	104413394	VVVQXGAVJMERJW-BENRWUELSA-N	425.423	-0.192	50	40	IBGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2ccc(OCC(N)=O)cc2)cc1	12973624	SJQIMTFPBQFRTI-UHFFFAOYSA-N	434.474	-0.059	50	40	IBGB	
C/C(N)=C(\C#N)C(=O)COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	104392335	OQYLIESPWVBLJS-SFQAMRQYSA-N	438.418	-0.413	50	40	IBGB	
COCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	409174259	UMSMOMIMZDAHIS-LPYMAVHISA-N	436.465	-0.464	50	40	IBGB	
CCS(=O)(=O)NCCC(=O)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	40151807	OATLJTZUJVOHOJ-UHFFFAOYSA-N	432.524	-0.439	50	40	IBGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2NC[C@H](O)[C@@H](O)[C@H](O)CO)cc1	4824143	OVWJPDSPZXEUTL-RCCFBDPRSA-N	439.490	-0.895	50	40	IBGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2NC[C@@H](O)[C@H](O)[C@H](O)CO)cc1	4824139	OVWJPDSPZXEUTL-KURKYZTESA-N	439.490	-0.895	50	40	IBGB	
COc1ccc(C(=O)NCC(=O)N/N=C2\C(=O)N(CC(N)=O)c3ccccc32)cc1OC	1810510	UCUGLULEDLVTTE-PLRJNAJWSA-N	439.428	-0.214	50	40	IBGB	
CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@H]1c1ccccc1Cl	3769968	GLSULVMWECMEQP-YRBHFNIASA-N	430.873	-0.138	50	40	IBGB	
CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccc(OC)c1	33431917	OIETWOPVQBCWNK-ODDCISTRSA-N	426.454	-0.783	50	40	IBGB	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3[C@H]3ON=C(C(=O)NN)[C@H]23)cc1OC	100326854	ZTKBTJUFYUKQLO-HZIKEQKBSA-N	428.445	-0.142	50	40	IBGB	
COc1cc(/C=N/NC(=O)C(=O)NC[C@H]2CCCO2)ccc1OCC(=O)N1CCOCC1	9232811	FRNZUJMLXPHIRI-PLVXZXGYSA-N	448.476	-0.322	50	40	IBGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccc(F)c1)C=2C(=O)N(C)C	8756077	QVANPDMQXAKOJJ-JEMSNHSXSA-N	428.445	-0.310	50	40	IBGB	
Cn1cc(Br)cc1C(=O)NNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	22759735	KKDUAAGCVOKAGV-UHFFFAOYSA-N	435.238	-0.192	50	40	IBGB	
O=C(NNC(=S)Nc1ccccc1)[C@@H](O)[C@H](O)C(=O)NNC(=S)Nc1ccccc1	4089472	YGOKVUDSZOZCBB-KBPBESRZSA-N	448.530	-0.256	50	40	IBGB	
NC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)[C@@H]2COc3ccccc3O2)c2ccccc21	1818469	JPUFTXQSMSARRS-XZHXWOGCSA-N	437.412	-0.705	50	40	IBGB	
C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1	8456397	WOFPEPYSUCQEGI-CAOOACKPSA-N	439.356	-0.400	50	40	IBGB	
O=C(COc1ccccc1)N/N=C/c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	36408640	NMQTXLJVOYYIFX-KVQAKDBXSA-N	432.429	-0.606	50	40	IBGB	
O=C(Cc1nnc(NC(=O)c2nc[nH]n2)s1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	408731451	MPWNRNKJYNKFRP-HAVNEIBRSA-N	445.377	0.238	50	40	IBGB	
O=C(NNC(=S)NC[C@@H]1CCCO1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	933417	PBKCQGWZSMXXPW-AWEZNQCLSA-N	428.536	-0.005	50	40	IBGB	
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	5706698	SHJIFVBOMNBMRL-BKUVIOGVSA-N	438.572	-0.527	50	40	IBGB	
NC(=O)CCc1nnc(SCC(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)n1C1CC1	12777204	LAZGODGOWCYSOV-SNVBAGLBSA-N	444.539	-0.905	50	40	IBGB	
NC(=O)CCc1nnc(SCC(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)n1C1CC1	12777200	LAZGODGOWCYSOV-JTQLQIEISA-N	444.539	-0.905	50	40	IBGB	
O=C(NNC(=S)NC[C@H]1CCCO1)c1cccc(S(=O)(=O)N2CCOCC2)c1	9631377	VJXGUZLKSIAWIK-CQSZACIVSA-N	428.536	-0.005	50	40	IBGB	
Cc1cccc(C)c1OCC(=O)NNC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	13131375	LIEUZGVCCLKBHT-CQSZACIVSA-N	436.490	-0.005	50	40	IBGB	
O=C(NNC(=S)NC[C@@H]1CCCO1)c1cccc(S(=O)(=O)N2CCOCC2)c1	13138566	VJXGUZLKSIAWIK-AWEZNQCLSA-N	428.536	-0.005	50	40	IBGB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NNC(=O)c1ccc(-n3cnnn3)cc1)C2=O	9389699	QNMRAMHVLQTIMG-BLVKFPJESA-N	426.437	-0.076	50	40	IBGB	
O=C(NNC(=S)Nc1ccccc1)[C@H](O)[C@@H](O)C(=O)NNC(=S)Nc1ccccc1	4089476	YGOKVUDSZOZCBB-ZIAGYGMSSA-N	448.530	-0.256	50	40	IBGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)N(C)C	1411602	OWTNFWXDYZIBMF-ODDCISTRSA-N	428.445	-0.310	50	40	IBGB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)N([C@@H]3CCS(=O)(=O)C3)N(C)C)c2)CC1	24988009	WFXRBDLHHRKMKB-MRXNPFEDSA-N	444.579	-0.271	50	40	IBGB	
COc1cc(/C=N/NC(=O)C(=O)NC[C@@H]2CCCO2)ccc1OCC(=O)N1CCOCC1	9232798	FRNZUJMLXPHIRI-PDYUXYPTSA-N	448.476	-0.322	50	40	IBGB	
CC(=O)NS(=O)(=O)c1ccc(N/N=C2/C(=O)N(C[C@H](C)O)C(=O)C(C#N)=C2C)cc1	101651792	PUTAZHZCMIEFFD-UPAYFPEMSA-N	433.446	-0.131	50	40	IBGB	
CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N1CCN(S(=O)(=O)CBr)CC1	95993567	DLQBSVWJQDGFHH-SNVBAGLBSA-N	434.378	-0.223	50	40	IBGB	
NC1=NC(=O)N([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)[C@H](I)C1	5080395	RRSXNRVWZFVUJI-LKXGYXEUSA-N	435.111	-0.484	50	40	IBGB	
O=C(COc1ccccc1)N/N=C/c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	9373139	NMQTXLJVOYYIFX-TVJLZITFSA-N	432.429	-0.606	50	40	IBGB	
C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CS[C@H]1CCCCO1)C(=O)NN	245380458	ZMRWHYRFCBXNJI-OBJOEFQTSA-N	447.558	-0.250	50	40	IBGB	
COc1ccc(-c2n[nH]cc2/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	9189874	YFPRSAQLACBMJQ-GZIVZEMBSA-N	436.432	-0.017	50	40	IBGB	
Cc1nc(N2CCOCC2)sc1C(=O)NNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O	12918542	BNWODNIWJQIVRV-UHFFFAOYSA-N	444.473	-0.247	50	40	IBGB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12	9509319	WYLWIZNLGQSWFA-JTQLQIEISA-N	440.441	-0.189	50	40	IBGB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)NNC(=O)c1ccc(-n3cnnn3)cc1)C2=O	9389702	QNMRAMHVLQTIMG-BUXKBTBVSA-N	426.437	-0.076	50	40	IBGB	
NNC(=O)c1nnn(CC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)c1C(=O)NN	9913676	YIBMTXSZHUPIBI-SNVBAGLBSA-N	427.381	-0.951	50	40	IBGB	
COC(=O)/C(=N/NC(=O)C[N+](C)(C)C)[C@H](C(=O)OC)C(=O)C(=O)Nc1ccc(F)cc1	5810140	SYXINDULSFIZAY-AWEZNQCLSA-O	439.420	-0.526	50	40	IBGB	
Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/c1ccc([N+](=O)[O-])o1	25782119	CMNLQJFTAFXXCV-REZTVBANSA-N	432.357	-0.670	50	40	IBGB	
CN(C)N(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCS(=O)(=O)C1	9058029	GQITZEGJTWDEIW-HNNXBMFYSA-N	431.536	-0.187	50	40	IBGB	
COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)c1csc(N2CCOCC2)n1	24704403	MXBRNQSAHWOEKE-UHFFFAOYSA-N	441.491	-0.290	50	40	IBGB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NNC(=O)c1ccc(-n3cnnn3)cc1)C2=O	9389703	QNMRAMHVLQTIMG-CWTRNNRKSA-N	426.437	-0.076	50	40	IBGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccc(OC)c1)C=2C(=O)N(C)C	3769926	SKPSGTBVFBKUIX-MBSJSRAVSA-N	440.481	-0.441	50	40	IBGB	
COc1ccc(/C=N\N2CN([C@@H](CC(N)=O)C(=O)O)[C@](O)(CCl)NC2=N)cc1OC	5663402	HSCIKFGITPWEMP-SPMQMIOESA-N	442.860	-0.649	50	40	IBGB	
Cc1ccc(S(=O)(=O)OC[C@@H](/C=N\NC(N)=O)OCO[C@@H](C)/C=N/NC(N)=O)cc1	104254208	LVHJXVMQQIYTPR-XRMDOWKLSA-N	444.470	-0.244	50	40	IBGB	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1)c1ccc([N+](=O)[O-])o1	13425192	YBARICWMJWMWLO-GIJQJNRQSA-N	446.384	-0.280	50	40	IBGB	
NNC(=O)CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CC(=O)NN)cc2)cc1	1650415	QRIYXFZYKFSAOR-UHFFFAOYSA-N	448.461	-0.844	50	40	IBGB	
CCCc1c(C(=O)N/N=C2\C(=O)N(CC(=O)O)c3ccccc32)nnn1-c1nonc1N	1878718	VYPOLSWWTTVNQS-MOSHPQCFSA-N	439.392	-0.250	50	40	IBGB	
COc1cc(/C=N/NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)ccc1OCC(=O)O	16363788	VFLSCKDANIKUDY-QPSGOUHRSA-N	444.404	-0.944	50	40	IBGB	
C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12	9509320	WYLWIZNLGQSWFA-SNVBAGLBSA-N	440.441	-0.189	50	40	IBGB	
COc1cc(C=NNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc([N+](=O)[O-])c1O	254761053	HAFKQZGDPZYVGG-UHFFFAOYSA-N	431.365	-0.794	50	40	IBGB	
COc1ccc(CCN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(C(=O)NN)=NO[C@H]45)[C@H]3C2=O)cc1OC	8681058	ZTKBTJUFYUKQLO-UHOGWAGUSA-N	428.445	-0.142	50	40	IBGB	
OB(O)c1cccc(C[n+]2ccc(-c3cc[n+](Cc4cccc(B(O)O)c4)cc3)cc2)c1	195880936	JNYRWEISHZXHHX-UHFFFAOYSA-N	426.090	-0.615	50	40	IBGB	
Cc1ccc(-c2cc(C(=O)NNC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)[nH]n2)cc1	89640983	OJAGSQIKAWNTRB-UHFFFAOYSA-N	436.432	-0.407	50	40	IBGB	
CN1CCN(Cc2c(C(=O)N/N=C/c3ccc(O)cc3O)nnn2-c2nonc2N)CC1	19367271	LQUHFWGSFGDXSU-AWQFTUOYSA-N	442.440	-0.845	50	40	IBGB	
CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccccc1Cl	3769970	GLSULVMWECMEQP-VDBIKXPHSA-N	430.873	-0.138	50	40	IBGB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NNC(=S)NC[C@H]2CCCO2)cc1	13133942	MPLMIKOPYACVRJ-CYBMUJFWSA-N	429.524	-0.402	50	40	IBGB	
Cn1cccc1CC(=O)NNS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	9590920	KBFBXHOWNXROLF-UHFFFAOYSA-N	442.519	-0.402	50	40	IBGB	
COc1ccc(/C=N/NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)cc1O	25782260	FNIRFJRUIQYYHI-AWQFTUOYSA-N	443.424	-0.457	50	40	IBGB	
O=C(COc1ccccc1)N/N=C/c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	9373138	NMQTXLJVOYYIFX-XDOWQXEISA-N	432.429	-0.606	50	40	IBGB	
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	138538784	XSLGFIQRVCXUEU-HEYRIJBASA-N	440.990	-0.595	50	40	IBGB	in-vitro
COc1ccc(CCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(C(=O)NN)[C@H]54)[C@H]3C2=O)cc1OC	103047798	ZTKBTJUFYUKQLO-VKNSLCPYSA-N	428.445	-0.142	50	40	IBGB	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c1CN1CCOCC1	22022818	PTNKJAXRDWFABK-DJKKODMXSA-N	442.396	-0.263	50	40	IBGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2NC[C@H](O)[C@H](O)[C@H](O)CO)cc1	4824135	OVWJPDSPZXEUTL-KSZLIROESA-N	439.490	-0.895	50	40	IBGB	
N#C/C(=C\c1c(N2CCOCC2)nc2ccccn2c1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1	1454764	YZXHQNVEQSCWQS-ATGUSINASA-N	443.485	-0.259	50	40	IBGB	
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NNC(=O)Cn1cc([N+](=O)[O-])cn1	8925869	AQAQRECEEPVQRR-UHFFFAOYSA-N	431.163	-0.185	50	40	IBGB	
CC[C@H](NC(=O)C1=C[C@@H](N(NC(=O)OC(C)C)C(=O)OC(C)C)[C@H](O)[C@H](O)C1)C(N)=O	4200755	NBGLXJZWVFDSBQ-YJNKXOJESA-N	444.485	-0.316	50	40	IBGB	biogenic,in-vitro
C/C(N)=C(\C#N)C(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	104392328	OQYLIESPWVBLJS-CZSYVTPFSA-N	438.418	-0.413	50	40	IBGB	
O=C(NNC(=S)Nc1ccccc1)[C@@H](O)[C@@H](O)C(=O)NNC(=S)Nc1ccccc1	16184205	YGOKVUDSZOZCBB-OKILXGFUSA-N	448.530	-0.256	50	40	IBGB	
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	138538918	XSLGFIQRVCXUEU-KBZZJPAWSA-N	440.990	-0.595	50	40	IBGB	in-vitro
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccc(OC)c1)C=2C(=O)N(C)C	3769924	SKPSGTBVFBKUIX-IHWMJMDHSA-N	440.481	-0.441	50	40	IBGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2NC[C@@H](O)[C@@H](O)[C@H](O)CO)cc1	4824147	OVWJPDSPZXEUTL-KZNAEPCWSA-N	439.490	-0.895	50	40	IBGB	
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	103047799	ZTKBTJUFYUKQLO-AABRAXGWSA-N	428.445	-0.142	50	40	IBGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCCOC)ccc1OCC(=O)N1CCOCC1	409164367	HNITXZPFTHYJGY-LPYMAVHISA-N	436.465	-0.464	50	40	IBGB	
O=C(COc1ccccc1)N/N=C/c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	9373137	NMQTXLJVOYYIFX-HEJCPHFSSA-N	432.429	-0.606	50	40	IBGB	
O[C@@H]([C@H](O)CN(CCCl)CCCl)[C@H](O)[C@H](O)CN(CCCl)CCCl	73330469	KUNHEPCZGADDFE-SYQHCUMBSA-N	430.200	-0.011	50	40	IBGB	
CCOc1ccccc1OCC(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9444172	HITLLWUXFLNTQH-UHFFFAOYSA-N	430.421	-0.941	50	40	IBGB	
C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CS[C@@H]1CCCCO1)C(=O)NN	13551075	ZMRWHYRFCBXNJI-SGMGOOAPSA-N	447.558	-0.250	50	40	IBGB	
Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/c1ccccc1[N+](=O)[O-]	25782414	FEZUCQDBEKCSAG-DJKKODMXSA-N	442.396	-0.263	50	40	IBGB	
COC(=O)c1ccc(S(=O)(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	12934887	QWUJMARAKGXZCJ-SECBINFHSA-N	435.436	-0.484	50	40	IBGB	
COC(=O)CC1=C(C(=O)OC)[C@@]2(C(=O)N(CC(N)=O)c3ccccc32)C(C#N)=C(N)O1	2224850	MGGQEIMYEAACOW-FQEVSTJZSA-N	426.385	-0.529	50	40	IBGB	
O=C(CCNS(=O)(=O)c1cccs1)NNC(=O)Cn1nnc(-c2ccccc2)n1	9913474	GCZUMCPYLREWAT-UHFFFAOYSA-N	435.491	-0.082	50	40	IBGB	
C[C@H](Br)C(=O)NN(C)c1nc(N2CCOCC2)nc(N2CCOCC2)n1	12364836	RQTXASWVTNZHGH-NSHDSACASA-N	430.307	-0.204	50	40	IBGB	
CNC(=O)C(=O)N/N=C/c1cc(Br)ccc1OCC(=O)N1CCOCC1	408708178	ONHACFUWUAQMDK-DJKKODMXSA-N	427.255	-0.117	50	40	IBGB	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H]2O[C@H]([S@@](C)=O)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](C)Cl)N(C)C1	100070743	XSLGFIQRVCXUEU-GTXQFZEXSA-N	440.990	-0.595	50	40	IBGB	in-vitro
COc1cccc(/C=N/NC(=O)Cc2nnc(NC(=O)c3cc(=O)[nH]c(O)n3)s2)c1O	38173641	OXVICVNYPVFMNW-CNHKJKLMSA-N	445.417	-0.014	50	40	IBGB	
Cc1cccc(C)c1OCC(=O)NNC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	13131378	LIEUZGVCCLKBHT-AWEZNQCLSA-N	436.490	-0.005	50	40	IBGB	
CN1c2ccc(Cl)cc2[C@]2(C(=O)NN)[C@@H](C(=O)NN)N(C3CCCCC3)C(=O)[C@]12N	4773342	UHFXUGLSEQJPDH-ZMYBRWDISA-N	435.916	-0.794	50	40	IBGB	
O=C(CI)NCC(O)CNC(=O)CI	4748389	QDJFCVLFAFASNE-UHFFFAOYSA-N	425.992	-0.550	50	40	IBGB	
C[C@@H](Br)C(=O)NN(C)c1nc(N2CCOCC2)nc(N2CCOCC2)n1	12364837	RQTXASWVTNZHGH-LLVKDONJSA-N	430.307	-0.204	50	40	IBGB	
O=C(NNC(=O)c1ccncc1)OCCOCCOC(=O)NNC(=O)c1ccncc1	100483134	DCAKBRCNBKLNMO-UHFFFAOYSA-N	432.393	-0.065	50	40	IBGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)ccc1OC(C)=O	2387480	IZOCWYPSEJRWEJ-DNTJNYDQSA-N	443.424	-0.008	50	40	IBGB	
CCN1C(=O)C(=CNNC(=O)CN2C(=O)COc3ccccc32)C(=O)N(CC)C1=S	9438921	KBPQTODMSQAQMI-UHFFFAOYSA-N	431.474	-0.088	50	40	IBGB	
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	5706700	SHJIFVBOMNBMRL-FIQHERPVSA-N	438.572	-0.527	50	40	IBGB	
Cn1c(=O)c2cc(C(=O)NNC(=O)COc3ccccc3[N+](=O)[O-])cnc2n(C)c1=O	32905398	XOKRDGHIQFBSEO-UHFFFAOYSA-N	428.361	-0.620	50	40	IBGB	
O=C(Cc1nnc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)s1)N/N=C/c1cccc([N+](=O)[O-])c1	108234449	NYNOUOOSJWPDRP-REZTVBANSA-N	444.389	-0.232	50	40	IBGB	
O=C(COc1ccccc1)N/N=C/c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	9373140	NMQTXLJVOYYIFX-YFBPZAHNSA-N	432.429	-0.606	50	40	IBGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(F)cc1)C=2C(=O)N(C)C	8755935	OWTNFWXDYZIBMF-JEMSNHSXSA-N	428.445	-0.310	50	40	IBGB	
OB(O)c1ccccc1C[n+]1ccc(-c2cc[n+](Cc3ccccc3B(O)O)cc2)cc1	195851192	QXXXDRDBPGYYKE-UHFFFAOYSA-N	426.090	-0.615	50	40	IBGB	in-vitro
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)NNC(=O)c1ccc(-n3cnnn3)cc1)C2=O	9389706	QNMRAMHVLQTIMG-HXPMCKFVSA-N	426.437	-0.076	50	40	IBGB	
COc1ccc(CCN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5C(C(=O)NN)=NO[C@H]45)[C@H]3C2=O)cc1OC	100326851	ZTKBTJUFYUKQLO-AYFNBIGLSA-N	428.445	-0.142	50	40	IBGB	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](CS[C@@H]1CCCCO1)C(=O)NN	13551078	ZMRWHYRFCBXNJI-YRGRVCCFSA-N	447.558	-0.250	50	40	IBGB	
CNS(=O)(=O)c1ccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1	14231895	LVRAVEOYBCPJCP-UHFFFAOYSA-N	440.503	-0.080	50	40	IBGB	
COc1cc(/C=N\NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)ccc1OCC(=O)O	33579881	VFLSCKDANIKUDY-YXSASFKJSA-N	444.404	-0.944	50	40	IBGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1	245228222	KSPDPFRQPGUCAQ-HZPDHXFCSA-N	448.501	-0.286	50	40	IBGB	
Cn1cnnc1SCc1c(C(=O)N/N=C/c2cccnc2)nnn1-c1nonc1N	9308206	UEZFLOQSFKVKJU-NGYBGAFCSA-N	426.426	-0.188	50	40	IBGB	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CS[C@@H]1CCCCO1)C(=O)NN	13551070	ZMRWHYRFCBXNJI-MBNYWOFBSA-N	447.558	-0.250	50	40	IBGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1	102993802	KSPDPFRQPGUCAQ-IYBDPMFKSA-N	448.501	-0.286	50	40	IBGB	
Cn1c(=O)c2c(nc(Oc3cccc(/C=N/NC(=O)c4nonc4N)c3)n2C)n(C)c1=O	9886130	JFSJXLIHBWBKAT-DNTJNYDQSA-N	439.392	-0.508	50	40	IBGB	biogenic
CCC[C@H]1C[C@H](C(=O)N[C@H]([C@@H]2O[C@H]([S@@](C)=O)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](C)Cl)N(C)C1	100070747	XSLGFIQRVCXUEU-JNLDJPQOSA-N	440.990	-0.595	50	40	IBGB	in-vitro
N#C/C(=C\c1c(N2CCOCC2)nc2ccccn2c1=O)C(=O)N[C@H]1CCS(=O)(=O)C1	2200540	YZXHQNVEQSCWQS-GOFCXVBSSA-N	443.485	-0.259	50	40	IBGB	
COC(=O)/C(=N/NC(=O)C[N+](C)(C)C)[C@@H](C(=O)OC)C(=O)C(=O)Nc1ccc(F)cc1	5810142	SYXINDULSFIZAY-CQSZACIVSA-O	439.420	-0.526	50	40	IBGB	
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	5706699	SHJIFVBOMNBMRL-BJDJZHNGSA-N	438.572	-0.527	50	40	IBGB	
COc1cc(/C=N\NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc([N+](=O)[O-])c1O	35188772	HAFKQZGDPZYVGG-SWNXQHNESA-N	431.365	-0.794	50	40	IBGB	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCC(N)=O	2542002	WCFIGVNGMPPERD-IFRROFPPSA-N	429.397	-0.432	50	40	IBGB	
Cc1ccc(S(=O)(=O)OC[C@@H](/C=N\NC(N)=O)OCO[C@@H](C)/C=N\NC(N)=O)cc1	104254198	LVHJXVMQQIYTPR-NBQCPCOOSA-N	444.470	-0.244	50	40	IBGB	
CN(C)c1ccc(/C=N/NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)cc1	25782183	ANZVRMMZTVPOBB-SRZZPIQSSA-N	440.468	-0.105	50	40	IBGB	
O[C@@H](CN(CCCl)CCCl)[C@@H](O)[C@H](O)[C@H](O)CN(CCCl)CCCl	73330471	KUNHEPCZGADDFE-XJFOESAGSA-N	430.200	-0.011	50	40	IBGB	
Cn1cnc2c1c(=O)n(CC(=O)NNC(=O)CCSc1ccc(F)cc1)c(=O)n2C	12506415	SAWSSHUUUPIQMR-UHFFFAOYSA-N	434.453	-0.097	50	40	IBGB	
C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1)c1ccccc1O	101000494	MTHKSROUAKSQOU-JAIQZWGSSA-N	427.425	-0.076	50	40	IBGB	
Cn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)n1	3667518	WKGNBLMGUFMDEO-UHFFFAOYSA-N	439.352	-0.384	50	40	IBGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1	9882947	KSPDPFRQPGUCAQ-HOTGVXAUSA-N	448.501	-0.286	50	40	IBGB	
COc1cc(/C=N/NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc([N+](=O)[O-])c1O	16363768	HAFKQZGDPZYVGG-KPSZGOFPSA-N	431.365	-0.794	50	40	IBGB	
O=C(COc1ccc(F)cc1)NNC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	9509289	JHUBFRTWUNQPLG-GFCCVEGCSA-N	426.426	-0.483	50	40	IBGB	
COCCN1C(=O)/C(=C\NNC(=O)CSC(=S)N2CCCC2)C(=O)NC1=S	9705307	KGOMZUVBPIPLSW-NTMALXAHSA-N	431.565	-0.505	50	40	IBGB	
CN1CCN(S(=O)(=O)c2cccc(C(=O)N([C@H]3CCS(=O)(=O)C3)N(C)C)c2)CC1	24988012	WFXRBDLHHRKMKB-INIZCTEOSA-N	444.579	-0.271	50	40	IBGB	
COc1ccc(CCN2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2ON=C(C(=O)NN)[C@H]42)cc1OC	8681059	ZTKBTJUFYUKQLO-AAVLBGJCSA-N	428.445	-0.142	50	40	IBGB	
COC(=O)CC1=C(C(=O)OC)[C@]2(C(=O)N(CC(N)=O)c3ccccc32)C(C#N)=C(N)O1	9329447	MGGQEIMYEAACOW-HXUWFJFHSA-N	426.385	-0.529	50	40	IBGB	
CN(C)N(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCS(=O)(=O)C1	9058028	GQITZEGJTWDEIW-OAHLLOKOSA-N	431.536	-0.187	50	40	IBGB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NNC(=S)NC[C@@H]2CCCO2)cc1	13133941	MPLMIKOPYACVRJ-ZDUSSCGKSA-N	429.524	-0.402	50	40	IBGB	
O=C(COc1ccccc1)N/N=C/c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2033257167	NMQTXLJVOYYIFX-LNSUPDPWSA-N	432.429	-0.606	50	40	IBGB	
C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](CS[C@H]1CCCCO1)C(=O)NN	245380459	ZMRWHYRFCBXNJI-SCRDCRAPSA-N	447.558	-0.250	50	40	IBGB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NNC(=O)c2ccc(Cl)cc2)n(C)c1=O	12535030	PPAPLZLJAUNXFO-UHFFFAOYSA-N	448.823	-0.909	50	40	IBGB	
COc1cc(/C(C)=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCC(N)=O	25782013	KEYHIBHYPKUAOX-DNTJNYDQSA-N	429.397	-0.432	50	40	IBGB	
O=C(COc1ccc(F)cc1)NNC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	9509290	JHUBFRTWUNQPLG-LBPRGKRZSA-N	426.426	-0.483	50	40	IBGB	
CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@H]1c1cccc(OC)c1	8756190	OIETWOPVQBCWNK-JEMSNHSXSA-N	426.454	-0.783	50	40	IBGB	
O=C(COc1ccccc1)N/N=C/c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	245227453	NMQTXLJVOYYIFX-JLXNGGSHSA-N	432.429	-0.606	50	40	IBGB	
CC(C)OC(=O)NN(C(=O)OC(C)C)[C@@H]1C=C(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@H]1O	4221651	SNYDUHOVQJAAFL-ZRJCITRHSA-N	430.458	-0.707	50	40	IBGB	biogenic,in-vitro
CN1c2ccc(Cl)cc2[C@@]2(C(=O)NN)[C@@H](C(=O)NN)N(C3CCCCC3)C(=O)[C@]12N	4773340	UHFXUGLSEQJPDH-CCKFTAQKSA-N	435.916	-0.794	50	40	IBGB	
O=C(COc1ccccc1)N/N=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	2668020	NMQTXLJVOYYIFX-WKVKLRLSSA-N	432.429	-0.606	50	40	IBGB	
NC1=NC(=O)N([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)[C@H](I)C1	1714182	RRSXNRVWZFVUJI-TYQACLPBSA-N	435.111	-0.484	50	40	IBGB	
CCn1nc(C(=O)NNC(=O)c2cc(S(=O)(=O)NC)cn2C)c2ccccc2c1=O	29687245	CKYVOJZZYZZGGK-UHFFFAOYSA-N	432.462	-0.262	50	40	IBGB	
COc1ccc(/C=N/N2CN([C@@H](CC(N)=O)C(=O)O)[C@](O)(CCl)NC2=N)cc1OC	16942530	HSCIKFGITPWEMP-TYKZGGHHSA-N	442.860	-0.649	50	40	IBGB	
Cn1cc(/C(N)=N/NC(=O)c2nnsc2NC(=O)Nc2ccccc2)c(=O)n(C)c1=O	30836305	DWASCIOBTHMLMK-UHFFFAOYSA-N	443.449	-0.370	50	40	IBGB	
COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)c1O	20079821	QYDQQPDJSXQODJ-AWQFTUOYSA-N	443.424	-0.457	50	40	IBGB	
Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/c1ccccc1C(=O)O	2242860	KDPZSFFLPZGSJZ-AWQFTUOYSA-N	441.408	-0.473	50	40	IBGB	
CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(OC)cc1	3769934	AGUIIAAUAJXAGH-ODDCISTRSA-N	426.454	-0.783	50	40	IBGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CNC(=O)COc2ccccc2)cc1	9882939	ZYIUOUIZGLWBBQ-UHFFFAOYSA-N	448.501	-0.042	50	40	IBGB	
NNC(=O)c1nnn(CC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)c1C(=O)NN	9913674	YIBMTXSZHUPIBI-JTQLQIEISA-N	427.381	-0.951	50	40	IBGB	
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	5706697	SHJIFVBOMNBMRL-USZNOCQGSA-N	438.572	-0.527	50	40	IBGB	
O=C(COc1ccccc1)NCC(=O)NNC(=O)Cc1csc(N2CCOCC2)n1	17525760	SJFUCGHVCGTJED-UHFFFAOYSA-N	433.490	-0.135	50	40	IBGB	
C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1c(-c2ccccc2)nnn1-c1nonc1N	8873291	SWMRTFKBKYMPSK-CAOOACKPSA-N	439.356	-0.400	50	40	IBGB	
COc1ccc(Cl)cc1C(=O)NNC(=O)COC(=O)CN1C(=O)NC(C)(C)C1=O	9510289	OOHPLRXOASQLFH-UHFFFAOYSA-N	426.813	-0.017	50	40	IBGB	
NC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)[C@H]2COc3ccccc3O2)c2ccccc21	1818467	JPUFTXQSMSARRS-PHFYZZCHSA-N	437.412	-0.705	50	40	IBGB	
O[C@H](CN(CCCl)CCCl)[C@@H](O)[C@H](O)[C@H](O)CN(CCCl)CCCl	73330475	KUNHEPCZGADDFE-AAVRWANBSA-N	430.200	-0.011	50	40	IBGB	
CN(C)c1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1	19818051	OZQDJDIABADROF-SRZZPIQSSA-N	440.468	-0.105	50	40	IBGB	
COC(=O)c1ccc(S(=O)(=O)NNC(=O)C[C@@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	12934879	QWUJMARAKGXZCJ-VIFPVBQESA-N	435.436	-0.484	50	40	IBGB	
O=C(NNC(=S)NC[C@H]1CCCO1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	933416	PBKCQGWZSMXXPW-CQSZACIVSA-N	428.536	-0.005	50	40	IBGB	
COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)cc(OC)c1O	1899259	FGWWCBKCWPNSCB-FBCYGCLPSA-N	431.413	-0.219	50	40	IBGB	
Cc1ccc(S(=O)(=O)OC[C@@H](/C=N/NC(N)=O)OCO[C@@H](C)/C=N\NC(N)=O)cc1	104254203	LVHJXVMQQIYTPR-VHQUEZMOSA-N	444.470	-0.244	50	40	IBGB	
Cc1ccc(S(=O)(=O)OC[C@@H](/C=N/NC(N)=O)OCO[C@@H](C)/C=N/NC(N)=O)cc1	5732513	LVHJXVMQQIYTPR-DSQPZABISA-N	444.470	-0.244	50	40	IBGB	
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NNC(=O)Cn1ccc([N+](=O)[O-])n1	1864174	AIEHCWXYGMJURI-UHFFFAOYSA-N	431.163	-0.185	50	40	IBGB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)NNC(=O)c1ccc(-n2cnnn2)cc1	9994362	RDWNAAICCBLXQR-UHFFFAOYSA-N	440.445	-0.448	50	40	IBGB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1	9661868	SOFITIBVRXVCHX-UHFFFAOYSA-N	448.457	-0.072	50	40	IBGB