smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(O)C1CCN(S(=O)(=O)c2ccc(NN=CC=Cc3ccccc3)c([N+](=O)[O-])c2)CC1	2265276374	FLNVQOKPYOEIBP-UHFFFAOYSA-N	458.496	3.191	30	30	JGEC	
C[C@@H]1C[N@+](C)(CC(=O)c2ccc(-c3ccc(C(=O)C[N@+]4(C)CCO[C@H](C)C4)cc3)cc2)CCO1	253978800	ZAIARNDRCMAJJA-IKTNGCAPSA-N	466.622	3.450	30	30	JGEC	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	4991251	LDWRZKAVHDHGID-VZGLNVPESA-N	472.622	3.337	30	30	JGEC	
C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)CCC[C@@H](O)C=CC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	299811551	GBOGMAARMMDZGR-PKDRMWDMSA-N	479.617	3.492	30	30	JGEC	biogenic
CC(=O)C(=CNc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(=O)Nc1ccccc1	2265279813	CVPIXVHQRYXZJQ-UHFFFAOYSA-N	465.535	3.418	30	30	JGEC	
C[C@@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O	255214353	GYRDSOABOBCYST-ZDOXHRKXSA-N	474.594	3.105	30	30	JGEC	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C	299754724	LYCTYBOMOJMCRM-QVMHKVFHSA-N	496.547	3.162	30	30	JGEC	
CCCCCCCCCCCCCC[C@@H]1CC(=O)N(CCNCCNCCNCCN)C1=O	111875861	KCIOIFJVNZPLMQ-XMMPIXPASA-N	467.743	3.180	30	30	JGEC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(OC(=O)c1ccccc1)C(=O)CO	38612141	SUJDKANSELPHHZ-YGZHYJPASA-N	464.558	3.422	30	30	JGEC	
Cn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C	8636869	QYCOQQRZTBHEFH-BHGWPJFGSA-N	457.321	3.235	30	30	JGEC	
COc1cc(C(=O)Nc2ccc(/C(C)=N/OCCN3CCOCC3)cc2)cc(OC)c1OC	38807125	GXJXYDXZJRCHIN-YZSQISJMSA-N	457.527	3.038	30	30	JGEC	
C=CCOc1c([C@H](C(=O)NCc2ccco2)N(C)C(=O)c2cccn2CC=C)c(C)nn1C	725712374	DKOUKVMXEYNQRX-OAQYLSRUSA-N	451.527	3.004	30	30	JGEC	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@H](O)CCC[C@H](C)CC=C[C@@H]3[C@H]1O	299811549	GBOGMAARMMDZGR-LGWVEXQUSA-N	479.617	3.492	30	30	JGEC	biogenic
CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111406919	ISFCQODURJEALJ-UHFFFAOYSA-N	485.218	3.419	30	30	JGEC	
CC(C)=NNc1ccc(C(=O)NCCOCCOCCNC(=O)O[C@H]2C/C=C/CCCC2)cn1	2265352383	ZHBFBQSGYCJRKX-LWQICCLCSA-N	475.590	3.267	30	30	JGEC	
CCC[C@H]1O[C@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1	96029698	QZIYSFVNRMBENV-TVKYTGSRSA-N	472.578	3.288	30	30	JGEC	in-vitro
N=c1ccc2c(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(N)cc3oc-2c1	149214223	OFESYRATOHCHHO-UHFFFAOYSA-N	471.425	3.185	30	30	JGEC	
CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCN(C)C)C(=O)NCCCN(C)C	111890716	ZXLBXQMOLJCJSN-DEOSSOPVSA-N	497.769	3.308	30	30	JGEC	
O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]3O[C@@H]32)c(=O)[nH]1	36418946	LASYVDMYFAPCBP-HMNRDNJPSA-N	468.509	3.210	30	30	JGEC	in-vitro
CCC(=O)O[C@]1(C(=O)O)[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	119082708	DEDYNJVITFVPOG-OTPUHJLCSA-N	452.494	3.328	30	30	JGEC	
Cn1c(N/N=C/c2ccc3ccccc3n2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C	8636867	JVXDYQVWAGOOFA-LGJNPRDNSA-N	473.924	3.130	30	30	JGEC	
Cc1ccc(S(=O)(=O)/N=C2\C=CC(=[N+]=[N-])C=C2S(=O)(=O)Nc2cc(C)ccc2C)cc1	38611708	IDWDMWURDJSQCO-LYBHJNIJSA-N	456.549	3.308	30	30	JGEC	
CCC(=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(Cl)[C@@H](O)C[C@@]21C	31456426	OPNPEZLXXKGRTA-XGQKBEPLSA-N	464.986	3.126	30	30	JGEC	in-vitro
CC[C@H](C)C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)CC[C@]4(C)[C@H]3[C@@H]2O)C1=O	100152246	KELSQTYNZXMABE-NMOAWYSDSA-N	488.621	3.455	30	30	JGEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2CN(c3ccc(N4CCSCC4)c(F)c3)C(=O)O2)cc1	222651622	JLDPJKVAJJNZGJ-KRWDZBQOSA-N	466.556	3.418	30	30	JGEC	
CCC(=O)O[C@]1(C(=O)O)[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	35635726	DEDYNJVITFVPOG-CQRCZTONSA-N	452.494	3.328	30	30	JGEC	in-vitro
C=CCOCCOC(=O)c1ccc(/N=N/[C@H]2C(=O)N(c3ccccc3)N=C2C(=O)OCC)cc1	103822753	GQFXCJOAOSYUCK-RMBMZXQHSA-N	464.478	3.464	30	30	JGEC	
C[C@H]1C[N@@+](C)(CC(=O)c2ccc(-c3ccc(C(=O)C[N@+]4(C)CCO[C@H](C)C4)cc3)cc2)CCO1	253978802	ZAIARNDRCMAJJA-NXKSUSBYSA-N	466.622	3.450	30	30	JGEC	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C	299754723	LYCTYBOMOJMCRM-IDKFBJAZSA-N	496.547	3.162	30	30	JGEC	
O=[N+]([O-])c1ccc(S(=O)(=O)OCC(Br)(Br)Br)cc1	33867253	JWCNRYWLPDNWJJ-UHFFFAOYSA-N	467.917	3.139	30	30	JGEC	
O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]3O[C@@H]32)c(=O)[nH]1	100491762	LASYVDMYFAPCBP-URBBEOKESA-N	468.509	3.210	30	30	JGEC	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccncc1	267324773	BQTXJHAJMDGOFI-DPBNWINWSA-N	497.563	3.155	30	30	JGEC	
C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)C[C@@](C)(O)/C=C\[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	2265356125	UKQNIEMKORIOQM-RVVPKKHWSA-N	451.607	3.167	30	30	JGEC	
C[C@H]1C/C=C/[C@H]2[C@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)O/C=C/[C@@](C)(O)C1=O	104842471	LAJXCUNOQSHRJO-PWCXMINGSA-N	495.572	3.089	30	30	JGEC	
Cc1ccc(S(=O)(=O)/N=C(\O)NCCCN2CCN(Cc3c(F)cccc3Cl)CC2)cc1	22790869	CNFVBQPWCKMJSS-UHFFFAOYSA-N	483.009	3.188	30	30	JGEC	
Cc1c(C#N)c(NCCO)nc(NCCO)c1/N=N/c1cc(Cl)c(S(=O)(=O)O)cc1Cl	31477031	CDSBEFAFLFKVIQ-OCOZRVBESA-N	489.341	3.039	30	30	JGEC	
C[C@H]1C[N@+](C)(CC(=O)c2ccc(-c3ccc(C(=O)C[N@+]4(C)CCO[C@H](C)C4)cc3)cc2)CCO1	253978804	ZAIARNDRCMAJJA-SADWXVNCSA-N	466.622	3.450	30	30	JGEC	
O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]3O[C@H]32)c(=O)[nH]1	29248592	LASYVDMYFAPCBP-VNSJUHMKSA-N	468.509	3.210	30	30	JGEC	
CCCCN1Cc2c(n(CC(=O)Nc3cccc(C#N)c3)c3cc(-c4ccccc4)nn3c2=O)C1=O	8636660	KOEPXJOJNVBAAO-UHFFFAOYSA-N	480.528	3.429	30	30	JGEC	
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\c1ccc(N(CCC#N)CCC#N)cc1	111413769	JWBWZXYYSAFVDI-JWGURIENSA-N	463.519	3.373	30	30	JGEC	
Cn1c(=O)c2c(nc(N/N=C/c3c(Cl)cccc3Cl)n2Cc2ccccc2)n(C)c1=O	8636866	UMPOOGFULWGWBS-BHGWPJFGSA-N	457.321	3.235	30	30	JGEC	
CO/N=C(\CCCCCOC(C)=O)CC[C@@H]1[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@H]1CCC(=O)OC	38825378	IYRIXSMTHCNYKM-CNECKBFBSA-N	485.574	3.345	30	30	JGEC	
CN(C)Cc1ccc(CSCCNC(=NC#N)NCCSCc2ccc(CN(C)C)o2)o1	13452527	LPWXASFIPNYFQP-UHFFFAOYSA-N	478.688	3.179	30	30	JGEC	
CCC1(CC)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	4172339	NSZFBGIRFCHKOE-LFZVSNMSSA-N	462.558	3.199	30	30	JGEC	biogenic,in-man
Cn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/Nc1cc(Cl)cc(Cl)c1)C(=O)N2c1ccccc1	100293021	RTSONMWTXYQZME-WJDWOHSUSA-N	471.300	3.248	30	30	JGEC	
Cc1cc(C)cc(-n2nc(C(=O)C=CNc3ccc(Br)cc3)c(=O)n(C)c2=O)c1	2265276224	XREPQURDZCKGNJ-UHFFFAOYSA-N	455.312	3.119	30	30	JGEC	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C	38609532	BHXGVYISZWSEJE-ROLYQIAQSA-N	476.585	3.349	30	30	JGEC	
Cc1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1S(=O)(=O)O	223607549	NOYBLBUHKXTWPE-UHFFFAOYSA-N	469.303	3.409	30	30	JGEC	
CCC(=O)O[C@@]1(C(=O)O)[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	119082624	DEDYNJVITFVPOG-CHLJKWDLSA-N	452.494	3.328	30	30	JGEC	
CCC(=O)O[C@@]1(C(=O)O)[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	85221710	DEDYNJVITFVPOG-MIQXSSMRSA-N	452.494	3.328	30	30	JGEC	
CC(=O)Nc1cc(N(CCO)CCO)ccc1/N=N/c1c(Br)cc([N+](=O)[O-])cc1C#N	111394630	TZGRVPGNUHVFOB-WCWDXBQESA-N	491.302	3.394	30	30	JGEC	
C[C@H]1C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)O/C=C\[C@@](C)(O)C1=O	136570898	LAJXCUNOQSHRJO-SENKRXSSSA-N	495.572	3.089	30	30	JGEC	
Cc1cc(C)cc(-n2nc(C(=O)C=CNc3ccc(OC(F)(F)F)cc3)c(=O)n(C)c2=O)c1	2265276173	HAIWNSHJFDEYBQ-UHFFFAOYSA-N	460.412	3.255	30	30	JGEC	
NN/C(=N\S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)N1CCCC1	6161597	QDNODFTYPBUETM-UHFFFAOYSA-N	484.529	3.223	30	30	JGEC	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\[C@H](O)CCC[C@@H](C)C/C=C\[C@H]3[C@@H]1O	38139423	GBOGMAARMMDZGR-WIPIJLBNSA-N	479.617	3.492	30	30	JGEC	
CCCCCCCCCCCCCC[C@H]1CC(=O)N(CCNCCNCCNCCN)C1=O	111875864	KCIOIFJVNZPLMQ-DEOSSOPVSA-N	467.743	3.180	30	30	JGEC	
CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H](O)CO	141993736	QJKCNISRTFUPPL-CBJLPSGESA-N	462.624	3.018	30	30	JGEC	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccncc1	38647565	BQTXJHAJMDGOFI-QEVRMTOFSA-N	497.563	3.155	30	30	JGEC	
O=C1C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)N2CCC1CC2	2265279517	FITSGRIHDZZLBY-UHFFFAOYSA-N	476.533	3.281	30	30	JGEC	
CCC[C@@H]1O[C@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1	96029697	QZIYSFVNRMBENV-QVRBCCINSA-N	472.578	3.288	30	30	JGEC	in-vitro
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	31361139	LYCTYBOMOJMCRM-IUGZLZTKSA-N	496.547	3.162	30	30	JGEC	
C=C1[C@H](O)[C@@H]2C=CC[C@@H](C)CCC[C@@H](O)C=CC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	299811550	GBOGMAARMMDZGR-NYYFCJLVSA-N	479.617	3.492	30	30	JGEC	biogenic
C=CCOCCOC(=O)c1ccc(/N=N/c2c(C)c(C#N)c(=O)n(CC(=O)OCC)c2O)cc1	44712459	UKCLNQPDZZWTMI-OCEACIFDSA-N	468.466	3.072	30	30	JGEC	
CCOP(=O)(OCC)OC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c1csc(N)n1	21992440	PEBPIOCFTYBZMA-NDENLUEZSA-N	465.465	3.291	30	30	JGEC	
COc1ccc(OC)c(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	1040428	CGJKVHQXTYYDRY-PXLXIMEGSA-N	462.597	3.199	30	30	JGEC	
CCCCCCCCCCCCc1cc(CN(CCO)CCO)c(O)c(CN(CCO)CCO)c1	100303940	OULHAICTILGDPH-UHFFFAOYSA-N	496.733	3.429	30	30	JGEC	
O=C1/C(=N\Nc2ccc(CS(=O)(=O)O)cc2)C(c2ccc(C[N+](=O)[O-])cc2)=NN1c1ccccc1	100173983	KBLJIIAXVBCEHO-LVWGJNHUSA-N	493.501	3.070	30	30	JGEC	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=S)NC[C@@H]1CCCN1)c1ccnc2ccc(OC)cc12	301055238	ZYFYXPKCTGTGLB-FDUPRNSESA-N	465.667	3.397	30	30	JGEC	
CCC(=O)O[C@]1(C(=O)COC(C)=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	96030285	KJYZDNSUFNSFOL-OONXTIJJSA-N	490.568	3.427	30	30	JGEC	in-vitro
C=CCOCCOC(=O)c1ccc(/N=N/[C@@H]2C(=O)N(c3ccccc3)N=C2C(=O)OCC)cc1	103822762	GQFXCJOAOSYUCK-QTJUSOIVSA-N	464.478	3.464	30	30	JGEC	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	120716876	LYCTYBOMOJMCRM-TWVWATQVSA-N	496.547	3.162	30	30	JGEC	
CC(C)=NNc1ccc(C(=O)NCCOCCOCCNC(=O)O[C@@H]2C/C=C/CCCC2)cn1	2265352382	ZHBFBQSGYCJRKX-KOXUSJRISA-N	475.590	3.267	30	30	JGEC	
CCC(=O)O[C@@]1(C(=O)COC(C)=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	96030286	KJYZDNSUFNSFOL-QIOHOVNOSA-N	490.568	3.427	30	30	JGEC	in-vitro
C=CCOc1c([C@@H](C(=O)NCc2ccco2)N(C)C(=O)c2cccn2CC=C)c(C)nn1C	725712373	DKOUKVMXEYNQRX-NRFANRHFSA-N	451.527	3.004	30	30	JGEC	
CCc1ccccc1NS(=O)(=O)C1=CC(=[N+]=[N-])C=C/C1=N\S(=O)(=O)c1ccc(C)cc1	111867010	ORKGLYPHVVPLHD-LKUDQCMESA-N	456.549	3.254	30	30	JGEC	
O=S(=O)(/N=C(/NNC(=S)Nc1cccc(C(F)(F)F)c1)N1CCCC1)c1ccccc1	8629766	KUALMTPGWVFAIC-UHFFFAOYSA-N	471.530	3.337	30	30	JGEC	
O=C1C=Cc2cc3c(cc2C1)=CCc1c2c([nH]c1=3)=c1cccc3c1=C(C2=O)c1ccccc1C3=O	200271597	DPXSJEYOQGYUTH-UHFFFAOYSA-N	451.481	3.003	30	30	JGEC	
C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)CCC[C@@H](O)C=CC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	299811548	GBOGMAARMMDZGR-AAFPMCLJSA-N	479.617	3.492	30	30	JGEC	biogenic
CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4213365	JXWVQHSDWAODPY-HHJIKABBSA-N	462.558	3.247	30	30	JGEC	biogenic,in-man
C[C@@H]1C[N@@+](C)(CC(=O)c2ccc(-c3ccc(C(=O)C[N@+]4(C)CCO[C@H](C)C4)cc3)cc2)CCO1	253978805	ZAIARNDRCMAJJA-UIIUTPAESA-N	466.622	3.450	30	30	JGEC