smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OC)=C(C)N=3)c(C)n1	17136318	BFQSLICMSQAZPW-JAORQVBISA-N	465.579	1.999	10	50	JDCA	
O=C(O)c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)O)N[C@H](c4cc(Br)ccc4O)[C@@H]3C2=O)c1	245247240	SLTORHKXXXSKNZ-QKPAOTATSA-N	475.251	1.756	10	50	JDCA	
CCOC(=O)CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)c2ccccc21	1891859	KYKRDWMFIVDTJX-MSUUIHNZSA-N	468.516	1.908	10	50	JDCA	
COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccc(F)cc3)CC2)cc1	8991360	MGVRUHZYBQNTIJ-NRFANRHFSA-N	454.502	1.514	10	50	JDCA	
Cc1nn(-c2cccc(S(N)(=O)=O)c2)c(O)c1N=Nc1cc(S(N)(=O)=O)ccc1O	257356446	IANGJSFGTBTKQW-UHFFFAOYSA-N	452.474	1.302	10	50	JDCA	
COC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	650079	NRORIPIGZQYLDK-BUDOKORBSA-N	451.552	1.516	10	50	JDCA	
O=C1N=C(O)N(Cc2ccco2)C(=O)/C1=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12	17137989	SESFDBCPVCJPSR-UNOMPAQXSA-N	462.462	1.960	10	50	JDCA	
O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N[C@@H]1CCS(=O)(=O)C1	888104047	XFHFXSGMXZWPRK-OAHLLOKOSA-N	462.531	1.878	10	50	JDCA	
CC(C)CN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S	19707206	RERLGJYEZAJSQL-LGMDPLHJSA-N	473.624	1.666	10	50	JDCA	
CCN1C(=O)/C(=C/c2c(NCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	20131133	KSXYRCIDDHSXBS-SSZFMOIBSA-N	459.597	1.968	10	50	JDCA	
COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccccc3F)CC2)cc1	9096669	ZCYVGOJHXOLLPS-NRFANRHFSA-N	454.502	1.514	10	50	JDCA	
COc1ccc(CN[C@H]2C[C@H]3C(=O)N[C@H](Cc4ccc(O)cc4)C(=O)N3C2)cc1Cn1cccn1	14540338	JRLSWJKGXCRRPC-WWNPGLIZSA-N	475.549	1.446	10	50	JDCA	
COCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O	2825053	LRGVZFHSISBFQY-GULXKOIASA-N	494.620	1.450	10	50	JDCA	
COC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)nc3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	650900	XUBLNLZKQWRCOV-OBXYEHHASA-N	451.552	1.516	10	50	JDCA	
NC(=O)C[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]21	247705480	DBYISQBSXCCVQB-QDMVCWPOSA-N	459.458	1.694	10	50	JDCA	
CC(C)N1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S	19706822	GYSFGYBUUFEFFR-SSZFMOIBSA-N	459.597	1.418	10	50	JDCA	
O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12	16266339	PAFIWCFDXDXKQB-UNOMPAQXSA-N	478.530	1.920	10	50	JDCA	
COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(F)cc3)CC2)cc1	54313900	HJJQPHGPUIGTBO-JOCHJYFZSA-N	483.544	1.312	10	50	JDCA	
CCOC(=O)COc1cc(Br)c(C=C2C(=O)NC(=S)NC2=O)cc1OCC	684807	DJBYZQKRFOTESW-UHFFFAOYSA-N	457.302	1.704	10	50	JDCA	
COc1cc(/C=C2/C(=O)NC(=O)N=C2O)cc(Br)c1OCc1c(C)no[n+]1[O-]	1208757	WOHPLOKDTOMANX-UHFFFAOYSA-N	453.205	1.556	10	50	JDCA	
COc1ccc2c3c(n(N4C(=S)N[C@@H]5CS(=O)(=O)C[C@H]54)c(=O)c2c1OC)-c1ccccc1C3=O	824764624	RVGUIIIHGBKUGT-HUUCEWRRSA-N	497.554	1.222	10	50	JDCA	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(N2CCN(C)CC2)cc1	65364589	ROMKKUQDZGSFCK-UHFFFAOYSA-N	488.610	1.398	10	50	JDCA	
NC(=O)C[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21	169712750	DBYISQBSXCCVQB-YCFYUYSTSA-N	459.458	1.694	10	50	JDCA	
O=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)SC1=S	3077612	QGNRETMYLHRUBB-PNLVODKCSA-N	457.283	1.901	10	50	JDCA	
NC(=O)C[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]21	247705478	DBYISQBSXCCVQB-HULNYRCFSA-N	459.458	1.694	10	50	JDCA	
CC(=O)O[C@H]1[C@H](N2CCOCC2)c2c(ccc(/C=C/C(=O)N3CCOCC3)c2O)OC1(C)C	20805080	HGDOEHXCRQGKOA-HFXRWLNHSA-N	460.527	1.740	10	50	JDCA	biogenic
COc1cc2c3c(n(CCCNCCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	1656709	QCSDJDQOJBQTDV-UHFFFAOYSA-N	452.463	1.931	10	50	JDCA	
COCCN1C(=O)/C(=C/c2c(NCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	9272528	JAJKLTXBMJOOMQ-VKAVYKQESA-N	489.623	1.595	10	50	JDCA	
COCCN1C(=O)/C(=C/c2c(N3CCN(C)CC3)nc3c(C)cccn3c2=O)SC1=S	2388417	SJHWXHPOBCDURK-SSZFMOIBSA-N	459.597	1.602	10	50	JDCA	
O=C(O)CC[C@]1(C(=O)O)N[C@H](c2ccc(O)cc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	169691716	PMPVVVIIXMDOEB-ZQAYVECASA-N	454.435	1.232	10	50	JDCA	
COc1ccc2c3c(n(N4C(=S)N[C@H]5CS(=O)(=O)C[C@@H]54)c(=O)c2c1OC)-c1ccccc1C3=O	824764623	RVGUIIIHGBKUGT-GJZGRUSLSA-N	497.554	1.222	10	50	JDCA	
O=c1/c(=C/c2ccc(I)o2)sc2n1CN(c1ccc3c(c1)OCO3)CN=2	1181207	FCJFXUUFAFCLSU-NSIKDUERSA-N	481.271	1.720	10	50	JDCA	
CN1CCN(c2ccc(CNC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)cc2)CC1	65362936	XWHUMZVOTCNITR-UHFFFAOYSA-N	471.627	1.305	10	50	JDCA	
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC(=O)O	9311469	ORWJWBSTDQAVFP-UHFFFAOYSA-N	457.302	1.910	10	50	JDCA	
O=C(O)CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)c2ccccc21	2240120	WECYWDKHZXFMFN-NXVVXOECSA-N	455.473	1.740	10	50	JDCA	
O=C(NC[C@H]1CC2(CCOCC2)CN1C(=O)c1cc(O)nc(O)c1)c1cncc2nc[nH]c12	2325895059	XMVDILGLHFWPFX-CQSZACIVSA-N	452.471	1.205	10	50	JDCA	
O=C(O)CC[C@]1(C(=O)O)N[C@H](c2ccc(O)cc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	245238463	PMPVVVIIXMDOEB-KCESLBEFSA-N	454.435	1.232	10	50	JDCA	
CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCC(=O)O)C2=O)CC1	13427261	OKAVLQNDNBMBFB-SQFISAMPSA-N	473.580	1.512	10	50	JDCA	
CCOc1cc(/C=C2/C(=O)NC(=S)N=C2O)cc(I)c1OCC(=O)O	1114057	KTBPVBCRSZTNRV-UHFFFAOYSA-N	476.248	1.908	10	50	JDCA	
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)O)cc1	8220841	RFKITWRHKUYMRJ-BZSIDJSBSA-N	468.425	1.120	10	50	JDCA	in-vitro
COc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Br)cc1	2784948	RCLPCEBAQRSMGL-UHFFFAOYSA-N	481.280	1.975	10	50	JDCA	
Cc1ccc2nonc2c1S(=O)(=O)Nc1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O	2325897468	XSTZHEBXEFRJID-OAHLLOKOSA-N	455.452	1.093	10	50	JDCA	
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1N=Nc1ccc(S(=O)(=O)O)cc1	255998961	RFKITWRHKUYMRJ-ZDUSSCGKSA-N	468.425	1.120	10	50	JDCA	
O=C(O)C[C@H](C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S	3077615	QGNRETMYLHRUBB-OZEWEUHLSA-N	457.283	1.901	10	50	JDCA	biogenic,in-vitro
COC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)nc3C)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2111573	XUBLNLZKQWRCOV-BUDOKORBSA-N	451.552	1.516	10	50	JDCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCC(=O)O)C3=O)c(N3CCN(C)CC3)nc12	2507304	UHZDAULUEDOYHP-SSZFMOIBSA-N	487.607	1.821	10	50	JDCA	
Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(=O)n2c1	2508686	AJODXRQJSVMLSY-UVTDQMKNSA-N	460.537	1.515	10	50	JDCA	
COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@@H]23)c1O	169777473	PJDZMWGQPZQPEB-YDSTWLSQSA-N	453.451	1.653	10	50	JDCA	
CNC(=O)O[C@@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1	219304817	NDEBZCZEAVMSQF-PKTZIBPZSA-N	484.528	1.935	10	50	JDCA	
C[C@@H]1Cc2ccc3c(c2[C@H](O)C1)C(=O)c1cccc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)c1C3=O	2332918188	MZWZHORLILXCNL-HLDBUQOHSA-N	454.475	1.284	10	50	JDCA	
COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C(=O)c3ccccc3OC)CC2)cc1	9096670	HKPIOMNNSQPCOF-OAQYLSRUSA-N	466.538	1.383	10	50	JDCA	
CCOc1cc(/C=C2/C(=O)NC(=O)N=C2O)cc(I)c1OCC(=O)O	16246762	MOBGNSALNZEPCL-UHFFFAOYSA-N	460.180	1.743	10	50	JDCA	
COCCCN1C(=O)/C(=C/c2c(N3CCN(C)CC3)nc3c(C)cccn3c2=O)SC1=S	2388409	GYUKUNQKLPYEDF-VKAVYKQESA-N	473.624	1.992	10	50	JDCA	
COc1ccc(N2CCN(c3nc4c(c(=O)n(Cc5ccccc5)c(=O)n4C)n3C)CC2)cc1	170624469	FABTXWGJZYUAHY-UHFFFAOYSA-N	460.538	1.817	10	50	JDCA	
CN1CCN(S(=O)(=O)N2CCN(Cc3c(O)ccc4occ(C(=O)c5ccco5)c34)CC2)CC1	218569793	PIZZJYHQQOLRSO-UHFFFAOYSA-N	488.566	1.572	10	50	JDCA	
CSCC[C@@H](C(=O)O)N1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S	1824505	LIYGDGBHLCOUGM-IVPXEPLCSA-N	452.535	1.896	10	50	JDCA	
COCCCN1C(=O)/C(=C/c2c(N3CCN(C)CC3)nc3ccccn3c2=O)SC1=S	8915460	YGOOFNSBVWGKTP-PEZBUJJGSA-N	459.597	1.684	10	50	JDCA	
CC(=O)OC[C@H]1O[C@H](N=[N+]=[N-])[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1857788530	UJSZDYIUFXNQKN-ZKXLYKBJSA-N	460.399	1.113	10	50	JDCA	
COCc1cc(CN[C@H]2C[C@H]3C(=O)N[C@@H](Cc4ccc(OC)cc4)C(=O)N3C2)ccc1OC	14754478	OHVJDWMXTJOQSS-BVSLBCMMSA-N	453.539	1.650	10	50	JDCA	
COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3Cc4cccnc4N4C[C@H](O)C[C@@H]4C3)CC2)cc1	2325757674	JGSGMCPWXNWLRB-NNWNWJIHSA-N	477.565	1.277	10	50	JDCA	
COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)Nc3ccccc3)CC2)cc1	8991498	WYVYGBFUZCUOBX-NRFANRHFSA-N	451.527	1.766	10	50	JDCA	
CC(=O)O[C@@H]1[C@H](N2CCOCC2)c2c(ccc(/C=C/C(=O)N3CCOCC3)c2O)OC1(C)C	20805077	HGDOEHXCRQGKOA-QAMVVPEXSA-N	460.527	1.740	10	50	JDCA	biogenic
COc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1	9096664	AAAKSAYFEGZFEW-QFIPXVFZSA-N	466.538	1.383	10	50	JDCA	
COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccccc3)CC2)cc1	54277988	HDSDRRFVGVARML-QFIPXVFZSA-N	465.554	1.173	10	50	JDCA	
COc1cc(/C=C2\SC(N3CCN(S(=O)(=O)c4cnn(C)c4)CC3)=NC2=O)ccc1O	390834895	NSEMNEIVGRYTPD-YVLHZVERSA-N	463.541	1.111	10	50	JDCA	
Cc1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1S(=O)(=O)N1CCOCC1	67604554	UPFVTMHXIRAVDP-UHFFFAOYSA-N	472.611	1.698	10	50	JDCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O	4098726	YDDGKXBLOXEEMN-IABMMNSOSA-N	474.374	1.228	10	50	JDCA	biogenic,in-vitro
CCCCN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S	19898830	DITRCBFNRIQFAG-ICFOKQHNSA-N	473.624	1.810	10	50	JDCA	
O=C(O)CN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2cc(Br)ccc21	13426803	NNCCTDKGKPOURM-YPKPFQOOSA-N	452.286	1.553	10	50	JDCA	
Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O	3954314	LHSBZAWDPSTOEY-UHFFFAOYSA-N	473.488	1.682	10	50	JDCA	in-vitro
COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C(/C)NCCc1ccc(S(N)(=O)=O)cc1	9059732	BLSZQFUKBDSMLM-QNGOZBTKSA-N	456.524	1.706	10	50	JDCA	
O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)N[C@H]1CCS(=O)(=O)C1	888104046	XFHFXSGMXZWPRK-HNNXBMFYSA-N	462.531	1.878	10	50	JDCA	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	100638468	HKFHCVVTSCVMRJ-JXAWBTAJSA-N	456.480	1.286	10	50	JDCA	
CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OC)=C(C)N=3)cn1	13959966	XDRIRKFPNIDLNZ-OBXYEHHASA-N	451.552	1.691	10	50	JDCA	
CC(=O)O[C@H]1[C@@H](N2CCOCC2)c2c(ccc(/C=C/C(=O)N3CCOCC3)c2O)OC1(C)C	20805073	HGDOEHXCRQGKOA-PIWTZRCISA-N	460.527	1.740	10	50	JDCA	biogenic
CN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)CC1	1188154	CFAAUHQWKIDXQI-WIZMWCRPSA-N	471.608	1.827	10	50	JDCA	
COCCNC(=O)Cn1cc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)c2ccccc21	16264889	FKZFNXXYGJAKTA-WQRHYEAKSA-N	466.519	1.824	10	50	JDCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c(N3CCN(C)CC3)nc12	2520569	JSIRXCNKEOPEBU-QINSGFPZSA-N	473.580	1.431	10	50	JDCA	
NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)o2)cc1	13124981	KOTHBZNIJDYYPY-DZZSIBQASA-N	484.602	1.982	10	50	JDCA	
C[C@H](NC(=O)C(=O)Nc1ccccc1-n1cncn1)c1ccc(N2CCN(C)CC2)c(F)c1	2325720200	ZVUHBJHUBFTBJD-INIZCTEOSA-N	451.506	1.974	10	50	JDCA	
CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCCC(=O)O)C2=O)CC1	13427263	MOCLXCRDVZSQPI-PEZBUJJGSA-N	487.607	1.902	10	50	JDCA	
COCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O	9003851	LRGVZFHSISBFQY-NCPSJORJSA-N	494.620	1.450	10	50	JDCA	
COc1ccc(N2CCN(c3nc(-c4cnc(N5CCN(C)CC5)nc4C)cc(=O)[nH]3)CC2)cc1	36235703	MOZYWCDTVNTQQF-UHFFFAOYSA-N	476.585	1.622	10	50	JDCA	
COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccccc3)CC2)cc1	54277991	HDSDRRFVGVARML-JOCHJYFZSA-N	465.554	1.173	10	50	JDCA	
COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C(=O)c3ccccc3F)CC2)cc1	9096668	ZCYVGOJHXOLLPS-OAQYLSRUSA-N	454.502	1.514	10	50	JDCA	
O=C(O)CN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccc(Br)cc32)SC1=S	2293437	SWOKAQQELMGXBW-QXMHVHEDSA-N	457.283	1.536	10	50	JDCA	
CN(C)c1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)cn1	16225667	SRBVCQQZXKNWCW-QPEQYQDCSA-N	463.235	1.814	10	50	JDCA	
COc1ccc2c3c(n(N4C(=S)N[C@@H]5CS(=O)(=O)C[C@@H]54)c(=O)c2c1OC)-c1ccccc1C3=O	824764622	RVGUIIIHGBKUGT-CABCVRRESA-N	497.554	1.222	10	50	JDCA	
COc1cc(N2CN=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n3C2)cc(OC)c1OC	2361314	IYSZDPUOCIGTJL-LSCVHKIXSA-N	456.480	1.727	10	50	JDCA	
C[C@@H]1Cc2ccc3c(c2[C@H](O)C1)C(=O)c1cccc(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)c1C3=O	2332918190	MZWZHORLILXCNL-VKJOHFKESA-N	454.475	1.284	10	50	JDCA	
COC(=O)c1ccc(/C=C2/SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)cc1	19789736	QBYZNOPQCZKGJK-OBGWFSINSA-N	477.608	1.903	10	50	JDCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	648894	PJTUVKGLMGLLOR-ZMUHTPIZSA-N	451.552	1.598	10	50	JDCA	
COCCNC(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2cc(Br)ccc21	2831141	UYHLMKLFFKQQKK-UHFFFAOYSA-N	477.315	1.600	10	50	JDCA	
C[C@@H]1Cc2ccc3c(c2[C@H](O)C1)C(=O)c1cccc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)c1C3=O	2332918189	MZWZHORLILXCNL-QSPUDPNFSA-N	454.475	1.284	10	50	JDCA	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCC(=O)O	9311468	JMLGACFZEKWEKU-UHFFFAOYSA-N	490.275	1.362	10	50	JDCA	
COCCN1C(=O)N(CC(=O)OC)C(=O)C12CCN(Cc1ccc(N3CCCC3)cc1)CC2	19773519	FXQVSLODXKVTDR-UHFFFAOYSA-N	458.559	1.705	10	50	JDCA	
CSCC[C@H](C(=O)O)N1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S	1824507	LIYGDGBHLCOUGM-LYZGCBJASA-N	452.535	1.896	10	50	JDCA	
CCN1C(=O)/C(=C\c2c(N3CCN(CCO)CC3)nc3c(C)cccn3c2=O)SC1=S	24081173	PFHBLEJKTORJMO-DTQAZKPQSA-N	459.597	1.338	10	50	JDCA	
CCn1ncc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OC)=C(C)N=3)c1C	650089	ZAINIOHSZRPACM-PRWBYUBPSA-N	465.579	1.999	10	50	JDCA	
COC(=O)COc1cc(Br)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	3350139	OJJXMYRROXEFCV-UHFFFAOYSA-N	457.302	1.608	10	50	JDCA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccccc1	2833244	OLUMTRSJYHMGQU-UHFFFAOYSA-N	481.280	1.975	10	50	JDCA	
COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]23)c1O	245238455	PJDZMWGQPZQPEB-ORQYLMBXSA-N	453.451	1.653	10	50	JDCA	
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@@H]1/N=N/c1ccc(S(=O)(=O)O)cc1	100006028	RFKITWRHKUYMRJ-OYLHUBKDSA-N	468.425	1.120	10	50	JDCA	in-vitro
COCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@H]2CCS(=O)(=O)C2)C1=O	9003858	YDMATNHCZPTWEG-GVIGZQTCSA-N	480.593	1.141	10	50	JDCA	
CN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)CC1	1188158	CFAAUHQWKIDXQI-SUCHYCSPSA-N	471.608	1.827	10	50	JDCA	
O=C(O)CC[C@]1(C(=O)O)N[C@H](c2ccc(O)cc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	15275997	PMPVVVIIXMDOEB-LVBDUCALSA-N	454.435	1.232	10	50	JDCA	
CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C	35328439	VKXWOLCNTHXCLF-DXEZIKHYSA-N	494.505	1.696	10	50	JDCA	investigational
CN(C)S(=O)(=O)CCNC(=O)Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O	888104015	URZKXMNNNSWGMJ-UHFFFAOYSA-N	479.562	1.582	10	50	JDCA	
COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1	2805988	AJSPMDUXBMDDLM-UHFFFAOYSA-N	475.504	1.336	10	50	JDCA	
CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OC)=C(C)N=3)c(C)n1	17136321	BFQSLICMSQAZPW-JCAJYURWSA-N	465.579	1.999	10	50	JDCA	
CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(N4CCOCC4)cc3)c2)CC1	65364133	SZEYWQFUPURJPX-UHFFFAOYSA-N	458.584	1.389	10	50	JDCA	
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@@H]1N=Nc1ccc(S(=O)(=O)O)cc1	255998960	RFKITWRHKUYMRJ-CYBMUJFWSA-N	468.425	1.120	10	50	JDCA	
COc1ccc2c3c(n(N4C(=S)N[C@H]5CS(=O)(=O)C[C@H]54)c(=O)c2c1OC)-c1ccccc1C3=O	824764625	RVGUIIIHGBKUGT-LSDHHAIUSA-N	497.554	1.222	10	50	JDCA	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CCC(=O)O)C2=O)CC1	13427265	LGUFMPQNTXHJKA-SSZFMOIBSA-N	487.607	1.821	10	50	JDCA	
CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OC)=C(C)N=3)cn1	13959965	XDRIRKFPNIDLNZ-BUDOKORBSA-N	451.552	1.691	10	50	JDCA	
O=C(O)CCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccc(Br)cc32)SC1=S	1782603	QLNAFZJJJCEUPG-SEYXRHQNSA-N	471.310	1.926	10	50	JDCA	
COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccccc3OC)CC2)cc1	9096671	HKPIOMNNSQPCOF-NRFANRHFSA-N	466.538	1.383	10	50	JDCA	
CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@H]1NC(=O)c1ccc(F)cc1	141665790	NDEBZCZEAVMSQF-XZOQPEGZSA-N	484.528	1.935	10	50	JDCA	
COC(=O)C1=C(C)N=c2s/c(=C/c3cnn(C)c3C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	650081	NRORIPIGZQYLDK-OBXYEHHASA-N	451.552	1.516	10	50	JDCA	
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	3920266	XDXDZDZNSLXDNA-TZNDIEGXSA-N	497.500	1.020	10	50	JDCA	biogenic,fda
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cnn(C)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	648892	PJTUVKGLMGLLOR-OLROSQPISA-N	451.552	1.598	10	50	JDCA	
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CCOC)C2=O)CC1	6512642	YUKQSJHWCSILLZ-SAPNQHFASA-N	473.624	1.992	10	50	JDCA	
Cn1c(=O)n(C)c2cc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C(F)(F)F)ccc21	1126685	FGWNVIHKKXWOCF-ZROIWOOFSA-N	479.440	1.873	10	50	JDCA	
Cc1cc(C(=O)COC(=O)c2cnn3cccnc23)c(C)n1-c1ccc(S(N)(=O)=O)cc1	914621229	CCYALZXIAJTQBM-UHFFFAOYSA-N	453.480	1.824	10	50	JDCA	
COCCCN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S	19706616	QMQSJTHHXCUVDL-ICFOKQHNSA-N	489.623	1.047	10	50	JDCA	
O=C(O)CC[C@]1(C(=O)O)N[C@H](c2ccc(O)cc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	245238464	PMPVVVIIXMDOEB-XWQURZDVSA-N	454.435	1.232	10	50	JDCA	
CCn1ncc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OC)=C(C)N=3)c1C	650091	ZAINIOHSZRPACM-SRKIZSPNSA-N	465.579	1.999	10	50	JDCA	
C[C@@H](NC(=O)C(=O)Nc1ccccc1-n1cncn1)c1ccc(N2CCN(C)CC2)c(F)c1	2325720201	ZVUHBJHUBFTBJD-MRXNPFEDSA-N	451.506	1.974	10	50	JDCA	
COCCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccc(OC)cc4)C[C@H]32)C1=O	229894899	UCFBAGNHTPSGON-SQJMNOBHSA-N	464.522	1.658	10	50	JDCA	
O=C(O)c1cccc(N2C(=O)[C@@H]3[C@H](C(=O)O)N[C@@H](c4cc(Br)ccc4O)[C@@H]3C2=O)c1	226934344	SLTORHKXXXSKNZ-FXUDXRNXSA-N	475.251	1.756	10	50	JDCA	
CNC(=O)O[C@@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@H]1NC(=O)c1ccc(F)cc1	219304850	NDEBZCZEAVMSQF-DHIUTWEWSA-N	484.528	1.935	10	50	JDCA	
CC(=O)O[C@@H]1[C@@H](N2CCOCC2)c2c(ccc(/C=C/C(=O)N3CCOCC3)c2O)OC1(C)C	20805069	HGDOEHXCRQGKOA-ZSTNYQKQSA-N	460.527	1.740	10	50	JDCA	biogenic
CN1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(N4CCOCC4)cc3)cc2)CC1	67630006	MRBFVAXEOBQNOR-UHFFFAOYSA-N	472.611	1.530	10	50	JDCA	
O=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S	3077613	QGNRETMYLHRUBB-IZXMIOPHSA-N	457.283	1.901	10	50	JDCA	biogenic,in-vitro
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]	616568815	ZNEWYWROTJUFAM-UHFFFAOYSA-N	494.586	1.938	10	50	JDCA	
COCCN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccc(OC)cc4)C[C@H]32)C1=O	229894894	UCFBAGNHTPSGON-OFVILXPXSA-N	464.522	1.658	10	50	JDCA	
CC(C)C(=O)OC[C@]1(N=[N+]=[N-])O[C@H](n2ccc(=N)nc2O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C	504386030	VKXWOLCNTHXCLF-YJXLLHPSSA-N	494.505	1.938	10	50	JDCA	
CN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)c1ccc(Br)c(S(N)(=O)=O)c1	915447232	AVPVSNBPWBZKKJ-UHFFFAOYSA-N	484.372	1.978	10	50	JDCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O	4424205	YDDGKXBLOXEEMN-QFZCZCNSSA-N	474.374	1.228	10	50	JDCA	endogenous,in-man
Cc1ccc2nonc2c1S(=O)(=O)Nc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O	2325897467	XSTZHEBXEFRJID-HNNXBMFYSA-N	455.452	1.093	10	50	JDCA	
[N-]=[N+]=NCCOCCOCCOCCS(=O)(=O)CCOCCOCCOCCN=[N+]=[N-]	1772574323	RBTZRBCQVZHOFS-UHFFFAOYSA-N	468.533	1.121	10	50	JDCA	
COc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1	9096665	AAAKSAYFEGZFEW-JOCHJYFZSA-N	466.538	1.383	10	50	JDCA	
CN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCCC(=O)O)C2=O)CC1	13427240	OSGZLTYVGCIBQN-SQFISAMPSA-N	473.580	1.512	10	50	JDCA	
COc1cc(/C=c2\sc3n(c2=O)CN(c2ccc4c(c2)OCO4)CN=3)cc(OC)c1OC	2245762	KVMBSXLCLJJLHH-UWVJOHFNSA-N	455.492	1.548	10	50	JDCA	
COCCNC(=O)Cn1cc(C=C2C(=O)NC(=S)NC2=O)c2cc(Br)ccc21	2830898	SMIYQXIYBUTKJV-UHFFFAOYSA-N	465.329	1.081	10	50	JDCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O	8618462	YDDGKXBLOXEEMN-XAKUNQSDSA-N	474.374	1.228	10	50	JDCA	biogenic,in-vitro
NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)o2)cc1	13124982	KOTHBZNIJDYYPY-PFSWGADMSA-N	484.602	1.982	10	50	JDCA	
CCCOCCn1c(=O)c(N2CCN(CCO)CC2)nc2cnc(-c3ccc(OC)nc3)cc21	45336750	MNLNAGRCHNMKKJ-UHFFFAOYSA-N	468.558	1.403	10	50	JDCA	in-vitro
COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C(=O)c3ccc(F)cc3)CC2)cc1	8991359	MGVRUHZYBQNTIJ-OAQYLSRUSA-N	454.502	1.514	10	50	JDCA	
O=C(O)C[C@H](C(=O)O)N1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)SC1=S	3077614	QGNRETMYLHRUBB-IRXCETGXSA-N	457.283	1.901	10	50	JDCA	
CN(C)S(=O)(=O)CCNC(=O)CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O	888104847	OZWHEONVOHFZCP-UHFFFAOYSA-N	493.589	1.972	10	50	JDCA	
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]	669370988	JIJUYQJOYRMNAR-UHFFFAOYSA-N	497.586	1.093	10	50	JDCA	
COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C/NCCN2CCNCC2)cc1	100431867	PNEJRBIVCSXLFY-LTGZKZEYSA-N	450.499	1.733	10	50	JDCA	
O=C(O)CCCN1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S	16713542	ZVQIAOUMRGSPEO-OWBHPGMISA-N	478.552	1.181	10	50	JDCA	
COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(F)cc3)CC2)cc1	54313898	HJJQPHGPUIGTBO-QFIPXVFZSA-N	483.544	1.312	10	50	JDCA	
COCCCN1C(=O)/C(=C/c2c(N3CCN(C)CC3)nc3ccc(C)cn3c2=O)SC1=S	2507417	MJTBKMWNFWOLEG-LGMDPLHJSA-N	473.624	1.992	10	50	JDCA	
CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCOC)C2=O)CC1	12758869	JWZDNXAVTATGMS-PEZBUJJGSA-N	459.597	1.684	10	50	JDCA	
O=C1NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccccc3)c(Br)c2)C(=O)N1	2828820	CYXNDDXOOBNRSA-UHFFFAOYSA-N	451.254	1.966	10	50	JDCA	
Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N(CCCC(=O)O)C3=O)c(=O)n2c1	2508687	IFFJUTIUKVYXKF-PTNGSMBKSA-N	474.564	1.906	10	50	JDCA	
C[C@@H]1Cc2ccc3c(c2[C@H](O)C1)C(=O)c1cccc(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)c1C3=O	2332918187	MZWZHORLILXCNL-GLXZJUSRSA-N	454.475	1.284	10	50	JDCA	
CCCN1C(=O)/C(=C\c2c(N3CCN(CCO)CC3)nc3c(C)cccn3c2=O)SC1=S	24081175	AGQNCJZWKKOIEZ-SAPNQHFASA-N	473.624	1.728	10	50	JDCA	
O=C(NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1cc(O)nc(O)c1)c1cncc2nc[nH]c12	2325895058	XMVDILGLHFWPFX-AWEZNQCLSA-N	452.471	1.205	10	50	JDCA	
COc1ccc(/C=C2\SC(N3CCN(S(=O)(=O)c4cnn(C)c4)CC3)=NC2=O)cc1O	390834826	FSGUQAJHFFXGGA-YVLHZVERSA-N	463.541	1.111	10	50	JDCA	
OC[C@H]1O[C@@H](O[C@H](CCCCc2ccc(O)c(O)c2)CCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	38143887	LSEDQFLRUJOXDX-SBOHWPTNSA-N	494.537	1.040	10	50	JDCA	biogenic,in-vitro
O=C1[C@H]2CSC3(C(=O)c4ccccc4C3=O)N2C(=O)[C@H]2CSC3(C(=O)c4ccccc4C3=O)N12	3129319	GBYAWPJNMFAKDJ-HZPDHXFCSA-N	490.518	1.439	10	50	JDCA	
COCCNC(=O)Cn1cc(/C=C2/C(=O)N=C(O)N(Cc3ccco3)C2=O)c2ccccc21	17138073	RHZOLPZVZNFIQL-WQRHYEAKSA-N	450.451	1.863	10	50	JDCA	
COc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCN(CCO)CC3)CC2)cc1	20109648	ARKHTUJSBICZDI-UHFFFAOYSA-N	469.542	1.680	10	50	JDCA	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(OC)cc1	2789075	QNXDSDDRKIKKPP-UHFFFAOYSA-N	462.505	1.776	10	50	JDCA	
COCCN1C(=O)/C(=C/c2c(N3CCN(C)CC3)nc3ccc(C)cn3c2=O)SC1=S	2369044	WGPOWVQUTAOCNP-VBKFSLOCSA-N	459.597	1.602	10	50	JDCA	
COc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1cc(OC)c(OC)c(OC)c1)CN=3)C(=O)N2	1130366	KMROPSNTEOJJFV-ZZEZOPTASA-N	482.518	1.150	10	50	JDCA	
COc1cccc([C@@H]2N[C@](C)(C(=O)O)[C@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]32)c1O	245238456	PJDZMWGQPZQPEB-ZHSNQQFMSA-N	453.451	1.653	10	50	JDCA	
CN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCC(=O)O)C2=O)CC1	13427238	ZWGAPWJALNBPIH-OWBHPGMISA-N	459.553	1.122	10	50	JDCA	
COc1cc(/C=C2/C(=O)NC(=S)N=C2O)cc(Br)c1OCc1c(C)no[n+]1[O-]	2939764	PJJAQQGJZDAXFO-UHFFFAOYSA-N	469.273	1.721	10	50	JDCA	
COc1cc(/C=C2/SC(=S)N(CC(=O)NCCCN3CCOCC3)C2=O)cc(OC)c1OC	19791701	HIXGGUUAGAAGFF-QGOAFFKASA-N	495.623	1.752	10	50	JDCA	
CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1	95641919	NDEBZCZEAVMSQF-GOTSBHOMSA-N	484.528	1.935	10	50	JDCA	in-vitro
COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3CC(=O)c3ccccc3)CC2)cc1	170624519	ICGWNNCJKKTHLZ-UHFFFAOYSA-N	488.548	1.652	10	50	JDCA	
[N-]=[N+]=NCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	96034851	PVEHVEYAPUNCCP-LNLFQRSKSA-N	488.611	1.205	10	50	JDCA	in-vitro
CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(CCOC)C2=O)CC1	9272394	UUSZNPOMQHJAQO-LGMDPLHJSA-N	473.624	1.992	10	50	JDCA	
COCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O	16729004	YDMATNHCZPTWEG-XTCQQWIJSA-N	480.593	1.141	10	50	JDCA	
O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)NCc1ccc(N2CCOCC2)cc1	15002853	WWSFLLRLYMYMBS-UHFFFAOYSA-N	489.580	1.730	10	50	JDCA	
COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C(=O)Nc3ccccc3)CC2)cc1	8991497	WYVYGBFUZCUOBX-OAQYLSRUSA-N	451.527	1.766	10	50	JDCA