smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(Nc1ccc(OS(=O)(=O)F)cc1)OCC1CCC(C(F)(F)F)CC1	1875381976	MRQNHNZBDYOAEJ-UHFFFAOYSA-N	399.362	4.197	70	50	GIIA	
O=C1C[C@@H](c2cc(F)c(F)c(F)c2)c2c(ccc3c(=O)c(Cl)coc23)O1	218399410	UYGKSKHVXUHUSV-VIFPVBQESA-N	380.705	4.305	70	50	GIIA	
CCCN(Cc1ccc(F)cc1C)C(=O)Nc1ccc(OS(=O)(=O)F)cc1	1875382688	MDHGEMJDPKDUAG-UHFFFAOYSA-N	398.431	4.171	70	50	GIIA	
O=C(N[C@H]1CCCc2c1[nH]c1c(Cl)cccc21)c1cc(-c2ccccn2)n[nH]1	218429081	ONHLQSLQOMFPDL-INIZCTEOSA-N	391.862	4.414	70	50	GIIA	
O=C(Nc1ccc(-c2nccs2)cc1)N[C@H]1CCN(c2ncccc2Cl)C1	159772490	DGDQLMHOMJTPNK-HNNXBMFYSA-N	399.907	4.259	70	50	GIIA	
COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1S(=O)(=O)Cl	95676623	QTEYQFWTRAYGTC-UHFFFAOYSA-N	384.784	4.148	70	50	GIIA	
CC(=O)c1ccc2c(c1O)[C@@H](c1ccccc1OCc1ccccn1)CC(=O)O2	217863510	BGHQTQWUJFFXPR-GOSISDBHSA-N	389.407	4.010	70	50	GIIA	biogenic
Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N[C@H]1CCOC2(CCCC2)C1	159979603	XKVWHTLAZXLKOI-KRWDZBQOSA-N	388.508	4.403	70	50	GIIA	
Cc1nn(C)c(C)c1[C@H](OC(=O)Cc1c(C)[nH]c2ccc(F)cc12)C(F)(F)F	160257829	OLEFNEAUNUGJPL-SFHVURJKSA-N	397.372	4.355	70	50	GIIA	
COc1cccc2c1ccn2CC(=O)N[C@H](c1nc2ccccc2n1C)C(C)C	218213590	MNGGWTVNMYXSDF-QFIPXVFZSA-N	390.487	4.050	70	50	GIIA	
CCc1ccc(CN(C(=O)Nc2ccc(-c3ncn(C)n3)cc2)C2CC2)cc1	161004324	FHKAZUSZKUSRGX-UHFFFAOYSA-N	375.476	4.241	70	50	GIIA	
Cc1nc2sc([C@H](c3cc(F)c(F)c(F)c3)N3CCCCCC3)c(O)n2n1	218538724	XAPPZKLRUINNQO-HNNXBMFYSA-N	396.438	4.188	70	50	GIIA	
COc1ccc(CN(Cc2cc(F)ccc2F)C(=O)[C@H]2CCC[C@H](O)C2)cc1	218444027	YRFFIFNDYNWGRL-LPHOPBHVSA-N	389.442	4.053	70	50	GIIA	
CC(C)Cn1c([C@@H]2CCCN2C(=O)CCCn2cccn2)nc2ccccc21	218466891	PGPSUUOGPWQLAR-FQEVSTJZSA-N	379.508	4.033	70	50	GIIA	
C[C@H](Nc1ccc2oc(N(C)C)nc2c1)c1nc(Cc2ccc(F)cc2)no1	160062441	FXYMKLNDFRBNDS-LBPRGKRZSA-N	381.411	4.180	70	50	GIIA	
COc1ccc(CCN(Cc2ccc(C)cc2)C(=O)[C@H]2CCC[C@@H](O)C2)cc1	218649234	OFGXXQXQDJMSMI-FCHUYYIVSA-N	381.516	4.126	70	50	GIIA	
O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)N1CC(Oc2ccccc2Cl)C1	160705820	MIIKQHQSDCJUIT-OXJNMPFZSA-N	386.879	4.033	70	50	GIIA	
O=C(c1ccc(F)c(-n2cccc2)c1)N1CCC(O)(c2ccc(Cl)cc2)CC1	218463583	AACFZWLMVMVXET-UHFFFAOYSA-N	398.865	4.394	70	50	GIIA	
O=C(N[C@@H]1CCCc2c1[nH]c1c(Cl)cccc21)c1cc(-c2ccccn2)n[nH]1	218428988	ONHLQSLQOMFPDL-MRXNPFEDSA-N	391.862	4.414	70	50	GIIA	
Cc1c(-c2ccccc2)oc2c(C(=O)NCCc3ccncc3)cccc2c1=O	218188487	CKFIPIGTSOCAPN-UHFFFAOYSA-N	384.435	4.136	70	50	GIIA	
Cc1nc2sc([C@@H](c3cc(F)c(F)c(F)c3)N3CCCCCC3)c(O)n2n1	218538654	XAPPZKLRUINNQO-OAHLLOKOSA-N	396.438	4.188	70	50	GIIA	
Cn1c(CCNC(=O)c2cc(N3CCCCC3)ccc2Cl)nc2ccccc21	217591299	RNCLIBPRWFUKIX-UHFFFAOYSA-N	396.922	4.190	70	50	GIIA	
O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCC(c2ccn[nH]2)CC1	160541928	AFXHIFNKNVXKAL-OAQYLSRUSA-N	378.451	4.108	70	50	GIIA	
CCn1cc(C2CCN(C(=O)NCc3csc(-c4ccccc4)n3)CC2)cn1	160078092	QKJACQQHWNKWOO-UHFFFAOYSA-N	395.532	4.116	70	50	GIIA	
Cc1cc(C)nc(N[C@H](Cc2ccccc2)C(=O)Nc2cccc3[nH]ccc23)n1	218482971	FLAGBUIORFXPCJ-OAQYLSRUSA-N	385.471	4.237	70	50	GIIA	
Cc1cc(C)cc(OCc2noc(CN3CCCC[C@H]3c3nccs3)n2)c1	160626416	KBEMMMAMKLZFNJ-KRWDZBQOSA-N	384.505	4.449	70	50	GIIA	
Cc1ccc2nc(SCCC(=O)N(C)Cc3cnn(C)c3C)cc(C)c2c1	218080847	SLXVXFLBORLDOF-UHFFFAOYSA-N	382.533	4.034	70	50	GIIA	
CCOC(=O)[C@@H]1Cc2ccc(cc2)CCc2ccc(cc2)C[C@H]1C(=O)N=[N+]=[N-]	37246172	NJHRYDHBPWRFMK-WOJBJXKFSA-N	377.444	4.203	70	50	GIIA	
COc1ccc(-c2n[nH]c(C)c2CC(=O)N2CCCC[C@H]2c2cccnc2)cc1	218111147	NVXUIRJBRJWMLV-NRFANRHFSA-N	390.487	4.085	70	50	GIIA	biogenic
Cn1cnc2cc(C(=O)N(Cc3ccc(Cl)c(Cl)c3)C3CC3)cnc21	160176908	VEHMHERIYGOZKJ-UHFFFAOYSA-N	375.259	4.080	70	50	GIIA	
O=C(Nc1ccc(-c2nccs2)cc1)N[C@@H]1CCN(c2ncccc2Cl)C1	159772643	DGDQLMHOMJTPNK-OAHLLOKOSA-N	399.907	4.259	70	50	GIIA	
Cc1nn(C)c(C)c1[C@@H](OC(=O)Cc1c(C)[nH]c2ccc(F)cc12)C(F)(F)F	160257941	OLEFNEAUNUGJPL-GOSISDBHSA-N	397.372	4.355	70	50	GIIA	
C[C@]1(O)CCCN(C(=O)Nc2ccc(F)cc2-c2nc3ccccc3s2)C1	161469063	QEYGRSWQRHBHOP-FQEVSTJZSA-N	385.464	4.481	70	50	GIIA	
Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1	217015120	KVEDBRVRODVLDH-SFHVURJKSA-N	382.504	4.182	70	50	GIIA	
CN(CCc1ccc(F)cc1)C(=O)c1ccc(C(=O)N(C)c2ccccc2)cc1	160923560	RHHPSMNIZIUFFW-UHFFFAOYSA-N	390.458	4.417	70	50	GIIA	
O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)Cl)cc2)c(C(F)(F)F)c1	169809462	LMTSUESAKDHFQL-UHFFFAOYSA-N	381.715	4.333	70	50	GIIA	
CC(C)[C@H](NC(=O)C1(c2ccccc2)CCOCC1)c1nc2ccccc2n1C	217709395	IRNPJJRNNBGCRJ-NRFANRHFSA-N	391.515	4.135	70	50	GIIA	biogenic
O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)N1CC(Oc2ccccc2Cl)C1	160705427	MIIKQHQSDCJUIT-UZLBHIALSA-N	386.879	4.033	70	50	GIIA	
CC[C@H](C)[C@H](C(=O)N1CCCC[C@H]1c1cccnc1)N1Cc2ccccc2C1=O	217943283	OFQJDEBGBAHEAZ-BULFRSBZSA-N	391.515	4.206	70	50	GIIA	biogenic
Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)NC1CC(C)(C)NC(C)(C)C1	218246245	RFRZAUJMOVKDMG-UHFFFAOYSA-N	388.943	4.006	70	50	GIIA	
CCOC(=O)Cc1csc(NC(=O)CCc2cn(C(C)C)c3ccccc23)n1	218383633	SBRRKULEGIJYQF-UHFFFAOYSA-N	399.516	4.356	70	50	GIIA	
CC(C)Cc1nc2cc(NC(=O)CC3(n4cccc4)CCOCC3)ccc2[nH]1	218241621	KWNCHZAABBVJAP-UHFFFAOYSA-N	380.492	4.097	70	50	GIIA	
Oc1c([C@@H](c2cccc(OC(F)F)c2)N2CCCCCC2)sc2ncnn12	218508540	KCAQVCLRWHQOCE-CQSZACIVSA-N	394.447	4.063	70	50	GIIA	
CCOC(=O)[C@H]1Cc2ccc(cc2)CCc2ccc(cc2)C[C@H]1C(=O)N=[N+]=[N-]	37246173	NJHRYDHBPWRFMK-UXHICEINSA-N	377.444	4.203	70	50	GIIA	
CCc1ccc(CN(Cc2ccc(OC)cc2)C(=O)[C@H]2CCC[C@H](O)C2)cc1	218771468	GMDDJJQXBUUPOM-VXKWHMMOSA-N	381.516	4.338	70	50	GIIA	
CSCC[C@H](NC(=O)Cn1ccc2ccccc21)c1nc2ccccc2n1C	218212400	NKIOJCWKSRKBSD-SFHVURJKSA-N	392.528	4.139	70	50	GIIA	
O[C@@H]1[C@H]2CC[C@@H]1CN(Cc1cccc(OCc3c(F)cccc3Cl)c1)C2	217393224	UOQNMPAUUQRKCI-JIPZTSHUSA-N	375.871	4.261	70	50	GIIA	
CCOC(=O)[C@@H]1Cc2ccc(cc2)CCc2ccc(cc2)C[C@@H]1C(=O)N=[N+]=[N-]	37246170	NJHRYDHBPWRFMK-VQTJNVASSA-N	377.444	4.203	70	50	GIIA	
O=C1C[C@H](c2ccc(OCc3ccccn3)cc2)c2c(c3ccccc3oc2=O)O1	217662694	CDYALESPRGJRDU-LJQANCHMSA-N	399.402	4.208	70	50	GIIA	biogenic
CC(C)n1nc(-c2ccccc2)cc1NC(=O)NC1CCC(CN(C)C)CC1	160333232	OHXOIOBJZHZKTB-UHFFFAOYSA-N	383.540	4.373	70	50	GIIA	
Cc1cc(C)cc([C@H]2CCCN2C(=O)Nc2ccc(OS(=O)(=O)F)cc2)c1	1875382771	QKLPMSWQUBYCIV-GOSISDBHSA-N	392.452	4.266	70	50	GIIA	
O=C(Nc1ccc2[nH]ccc2c1)c1cc(=O)c(OCc2ccccc2Cl)c[nH]1	218329913	PTKWYJZQUJTAOE-UHFFFAOYSA-N	393.830	4.341	70	50	GIIA	
CCC(CC)c1nnc(NC(=O)N2CCO[C@@]3(CCc4ccccc43)C2)s1	160405062	PVMRTOZJDPXHMF-FQEVSTJZSA-N	386.521	4.148	70	50	GIIA	
O=C(CC1(n2cccc2)CCOCC1)NCc1cccc(Oc2ccccc2)c1	218131720	AIUCQWNEYMLIIW-UHFFFAOYSA-N	390.483	4.493	70	50	GIIA	
CC(C)C[C@H](NC(=O)CCc1ccc2c(c1)CCO2)c1nc2ccccc2[nH]1	218251398	MVIXKGQDKWKTEA-FQEVSTJZSA-N	377.488	4.334	70	50	GIIA	
CSCC[C@H](NC(=O)c1cccc2c1ccn2C)c1nc2ccccc2n1C	218235354	HARXGKYHDYRTOZ-SFHVURJKSA-N	392.528	4.289	70	50	GIIA	
CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1	218339051	CIIVUDIZZJLXCN-UHFFFAOYSA-N	381.483	4.111	70	50	GIIA	in-vitro
Cc1ccc(F)c(C(=O)N[C@@H](c2cnc3ccccc3c2)C2CC(O)C2)c1F	218145805	NZKCBDBDMCDFCS-UTKRZORCSA-N	382.410	4.063	70	50	GIIA	
COc1ccc(N(C)C(=O)c2cnc(SC)n2-c2ccc(F)cc2)cc1F	159759481	UVHAWPGPAWCBNQ-UHFFFAOYSA-N	389.427	4.158	70	50	GIIA	
CC(C)[C@H](NC(=O)[C@@H]1CC(=O)N(C(C)(C)C)C1)c1nc2ccccc2n1C(C)C	218371803	YQUJGMFAMNUGBY-UZLBHIALSA-N	398.551	4.078	70	50	GIIA	
Cc1ccc(C)c(-n2ncc(NC(=O)NC3CCN(C4CCCC4)CC3)c2C)c1	160698651	WBAOIEYKAPSREW-UHFFFAOYSA-N	395.551	4.326	70	50	GIIA	
Cn1cc(CNC(=O)N(Cc2ccoc2)C2CCCCC2)c(C(F)(F)F)n1	160848817	LURYOIUPJGWJOI-UHFFFAOYSA-N	384.402	4.076	70	50	GIIA	
O=C1C[C@H](c2cc(F)c(F)c(F)c2)c2c(ccc3c(=O)c(Cl)coc23)O1	218399482	UYGKSKHVXUHUSV-SECBINFHSA-N	380.705	4.305	70	50	GIIA	
Cc1ccc(C)c2c(C)c(C(=O)Nc3ccc(OS(=O)(=O)F)cc3)oc12	2325891768	LDHGFVAXYDGGEV-UHFFFAOYSA-N	377.393	4.203	70	50	GIIA	
Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3[nH]ccc23)n1	218483040	FLAGBUIORFXPCJ-NRFANRHFSA-N	385.471	4.237	70	50	GIIA	
CC(C)C[C@H](NC(=O)Cc1csc(-n2cccc2)n1)c1nc2ccccc2[nH]1	218560494	SRIFUWLRMCRNAG-SFHVURJKSA-N	393.516	4.256	70	50	GIIA	
O=C1C[C@@H](C2=Cc3ccccc3OC2)c2c(ccc3c(=O)c(Cl)coc23)O1	217868522	GKYUNIKPEGPVPM-AWEZNQCLSA-N	380.783	4.315	70	50	GIIA	biogenic
Cc1nc(CN2CCC(C(=O)N[C@@H]3CC(C)(C)Oc4ccccc43)CC2)cs1	159928282	YZOOPJGJRAWSPH-LJQANCHMSA-N	399.560	4.082	70	50	GIIA	
CCC(CC)c1nnc(NC(=O)N2CCO[C@]3(CCc4ccccc43)C2)s1	160404937	PVMRTOZJDPXHMF-HXUWFJFHSA-N	386.521	4.148	70	50	GIIA	
COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)Cc1cn(C)c2ccccc12	218076573	RHQAYHSQGXKLBI-NRFANRHFSA-N	387.483	4.405	70	50	GIIA	biogenic
Cc1nc(-c2ncccn2)sc1C(=O)N1C[C@H](C)CSc2ccccc21	159608741	FPTLYNIOCBINHR-LBPRGKRZSA-N	382.514	4.297	70	50	GIIA	
CC(C)[C@@H]1Nc2ccccc2C(=O)N1CCCCCC(=O)Nc1ccccc1O	218052665	PIWGAEVMBBSHTM-JOCHJYFZSA-N	395.503	4.441	70	50	GIIA	biogenic
CC(C)c1cc(C(=O)N2CCO[C@@H](c3ccccc3)C2)n(-c2ccccc2)n1	217830558	HDJMSUMTLIWFID-JOCHJYFZSA-N	375.472	4.209	70	50	GIIA	biogenic
COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)Cc1cn(C)c2ccccc12	218076658	RHQAYHSQGXKLBI-OAQYLSRUSA-N	387.483	4.405	70	50	GIIA	biogenic
COCCn1ccc2ccc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)cc21	218599384	LMOBJBITANHHLH-FQEVSTJZSA-N	388.471	4.141	70	50	GIIA	
O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)N1CC(Oc2ccccc2Cl)C1	160705692	MIIKQHQSDCJUIT-JXFKEZNVSA-N	386.879	4.033	70	50	GIIA	
CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(C(C)(C)C)C1)c1nc2ccccc2n1C(C)C	218371874	YQUJGMFAMNUGBY-JXFKEZNVSA-N	398.551	4.078	70	50	GIIA	
COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCn1ccc2ccc(F)cc21)CC3	217717572	AQIYYMARIRUHCA-UHFFFAOYSA-N	391.446	4.245	70	50	GIIA	biogenic
CC(C)[C@H]1Nc2ccccc2C(=O)N1CCCCCC(=O)Nc1ccccc1O	218052728	PIWGAEVMBBSHTM-QFIPXVFZSA-N	395.503	4.441	70	50	GIIA	biogenic
CC(C)(C)OC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1	95713459	ZWZUFQPXYVYAFO-UHFFFAOYSA-N	376.436	4.124	70	50	GIIA	
CSCC[C@H](NC(=O)c1ccc2ccn(C)c2c1)c1nc2ccccc2n1C	218147587	ZEXGNUQUSJNBCE-SFHVURJKSA-N	392.528	4.289	70	50	GIIA	
COCCn1c([C@H](C)NC(=O)c2nc(C)sc2C(C)C)nc2ccccc21	218310363	FRCHEHAZRQBOTD-ZDUSSCGKSA-N	386.521	4.062	70	50	GIIA	
CC(=O)N=C1C=CC(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C=C1	409415911	CLEPJFBETGZMQI-UHFFFAOYSA-N	395.442	4.266	70	50	GIIA	
CC[C@@H](C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1)c1ccc(F)cc1	159496501	YUTRMLFDEXLZDZ-OAQYLSRUSA-N	391.446	4.283	70	50	GIIA	
C[C@@H](NC(=O)c1cnn(-c2ccccc2)c1C1CC1)c1ccccc1-n1cccn1	159813825	PMPMYDOJDQOJRT-QGZVFWFLSA-N	397.482	4.426	70	50	GIIA	
C[C@@]1(O)CCCN(C(=O)Nc2ccc(F)cc2-c2nc3ccccc3s2)C1	161469182	QEYGRSWQRHBHOP-HXUWFJFHSA-N	385.464	4.481	70	50	GIIA	
C[C@@]12CC3CC(C(=O)Nc4cccn(CC(F)(F)F)c4=O)(C1)C[C@](C)(C3)C2	159385397	CDGYQABVWOFGSJ-DFDFAMMDSA-N	382.426	4.346	70	50	GIIA	
Cn1nccc1C1CCN([C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1	160523387	UVKVSXDDJREKGC-JOCHJYFZSA-N	392.478	4.119	70	50	GIIA	
CC(=O)Nc1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1	161276484	ZJCOPVSHLPUOJV-UHFFFAOYSA-N	387.867	4.374	70	50	GIIA	
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccncc1	141690705	AHGULURYXBDUBY-UHFFFAOYSA-N	381.415	4.061	70	50	GIIA	
Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1	217015158	KVEDBRVRODVLDH-GOSISDBHSA-N	382.504	4.182	70	50	GIIA	
Oc1c([C@H](c2ccc(F)c(Cl)c2)N2CCCCCC2)sc2ncnn12	218497535	JEOPVPMVTYLHPY-AWEZNQCLSA-N	380.876	4.254	70	50	GIIA	
CCOC(=O)[C@H]1Cc2ccc(cc2)CCc2ccc(cc2)C[C@@H]1C(=O)N=[N+]=[N-]	37246171	NJHRYDHBPWRFMK-PMACEKPBSA-N	377.444	4.203	70	50	GIIA	
COc1ccc(NC(C)=O)cc1NC(=O)c1cnn(-c2cc(C)ccc2C)c1C	159782445	NBBJRBNGPDQTKQ-UHFFFAOYSA-N	392.459	4.017	70	50	GIIA	
CC(C)c1nc(NC(=O)c2sc(-n3cccc3)nc2-c2ccccc2)n[nH]1	218249469	VHJNFGZVQASCER-UHFFFAOYSA-N	378.461	4.095	70	50	GIIA	
CC(C)[C@H](NC(=O)c1cc(-c2cccs2)nn1C)c1nc2ccccc2n1C	218148739	HYMXBSLIBMFJKN-IBGZPJMESA-N	393.516	4.162	70	50	GIIA	
CC1(C)C[C@@H](NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)CCO1	161148852	SKIMNDGEYOKHIF-AWEZNQCLSA-N	385.430	4.385	70	50	GIIA	
COc1cc2c(c(OC)c1OC)[C@H](c1ccc(-c3ccccc3)o1)CC(=O)O2	218026880	NRYQOPPJCCQWJA-AWEZNQCLSA-N	380.396	4.413	70	50	GIIA	biogenic
COCCn1ccc2c(NC(=O)c3cccc(Nc4ncccn4)c3)cccc21	218188695	ULIVWPRANMLIMX-UHFFFAOYSA-N	387.443	4.074	70	50	GIIA	
CC[C@H](C)[C@H](NC(=O)CCc1ccc2c(c1)CCO2)c1nc2ccccc2[nH]1	217781179	GJTUUKJPTYTVLJ-NYHFZMIOSA-N	377.488	4.334	70	50	GIIA	biogenic
Cn1nccc1C1CCN([C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1	160523249	UVKVSXDDJREKGC-QFIPXVFZSA-N	392.478	4.119	70	50	GIIA	
COC(=O)c1ccc(-c2cc(Cl)c3cc(S(=O)(=O)F)ccc3n2)cc1	100853324	HKPZBZARGCSVHJ-UHFFFAOYSA-N	379.796	4.000	70	50	GIIA	
C[C@@H](Nc1ccc2oc(N(C)C)nc2c1)c1nc(Cc2ccc(F)cc2)no1	160062561	FXYMKLNDFRBNDS-GFCCVEGCSA-N	381.411	4.180	70	50	GIIA	
CC(C)c1nc2ccccc2n1CCNC(=O)C1(c2ccccc2)CCOCC1	218154285	SRAFHOOPJCCRLK-UHFFFAOYSA-N	391.515	4.024	70	50	GIIA	
CC1(C)CC(=O)c2ccc3c(c2O1)[C@@H](c1cc(F)c(F)c(F)c1)CC(=O)O3	218167714	MBWYITDALCVXFW-LLVKDONJSA-N	376.330	4.289	70	50	GIIA	
O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)N1CC(Oc2ccccc2Cl)C1	160705564	MIIKQHQSDCJUIT-OXQOHEQNSA-N	386.879	4.033	70	50	GIIA	
O=C(NCc1ccccc1OC1CCCC1)Nc1ccn(CC(F)(F)F)n1	160647310	XAJGCHQEOHUPGQ-UHFFFAOYSA-N	382.386	4.089	70	50	GIIA	
O=S(=O)(Cl)C1(C[C@@H](COCc2ccccc2)OCc2ccccc2)CC1	149350684	PUGMBFMJKQVCGB-IBGZPJMESA-N	394.920	4.280	70	50	GIIA	
Cc1cc(C)cc(OCc2noc(CN3CCCC[C@@H]3c3nccs3)n2)c1	160626268	KBEMMMAMKLZFNJ-QGZVFWFLSA-N	384.505	4.449	70	50	GIIA	
Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N[C@@H]1CCOC2(CCCC2)C1	159979457	XKVWHTLAZXLKOI-QGZVFWFLSA-N	388.508	4.403	70	50	GIIA	
CC[C@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)c1nc2ccccc2[nH]1	218379608	XAFIYVMCQKUYDX-NYHFZMIOSA-N	393.487	4.170	70	50	GIIA	
Cn1cnc(-c2ccc(NC(=O)N(Cc3ccoc3)C3CCCCC3)cc2)n1	160685902	KBQWRIALULFVPO-UHFFFAOYSA-N	379.464	4.442	70	50	GIIA	
COc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(OC)cc3C)o2)c(C)c1	161260813	BMEOSODUJGISHT-UHFFFAOYSA-N	394.427	4.418	70	50	GIIA	
Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN1CCN(C)[C@@H](C)C1	216665292	TYNZZWLFJTXWGR-KRWDZBQOSA-N	396.485	4.262	70	50	GIIA	
O=C(Nc1ccc2[nH]ccc2c1)c1cc(=O)c(OCc2cccc(Cl)c2)c[nH]1	218236881	ZVUOGQZQIRYBAV-UHFFFAOYSA-N	393.830	4.341	70	50	GIIA	
Cc1ccc(CN(C(=O)Nc2ccc(-c3ncn(C)n3)cc2)C2CC2)cc1C	160911230	SPWDCSWHFCDTEB-UHFFFAOYSA-N	375.476	4.295	70	50	GIIA	
COCCn1c(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc2ccccc21	218463706	CKKUQFBEVLDNKN-FQEVSTJZSA-N	388.471	4.141	70	50	GIIA	
COC(=O)C[C@@H]1c2cc3c(cc2Oc2nc4c(C)cc(C)cc4cc21)OCO3	217954662	LYRRLODRCHAYSV-CQSZACIVSA-N	377.396	4.381	70	50	GIIA	biogenic
CC(C)c1cc(C(=O)N2CCO[C@H](c3ccccc3)C2)n(-c2ccccc2)n1	217830483	HDJMSUMTLIWFID-QFIPXVFZSA-N	375.472	4.209	70	50	GIIA	biogenic
Cc1nc(-n2cccc2)sc1C(=O)N[C@H](c1nc2ccccc2n1C)C(C)C	218184382	XBOMFFOYBFWBDF-KRWDZBQOSA-N	393.516	4.256	70	50	GIIA	
CC[C@H](C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1)c1ccc(F)cc1	159496371	YUTRMLFDEXLZDZ-NRFANRHFSA-N	391.446	4.283	70	50	GIIA	
CC1(C)CC(=O)c2ccc3c(c2O1)[C@H](c1cc(F)c(F)c(F)c1)CC(=O)O3	218167663	MBWYITDALCVXFW-NSHDSACASA-N	376.330	4.289	70	50	GIIA	
CSCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1)c1nnc2ccccn12	160915987	FOXQZGYQVGRZOI-MLHJIOFPSA-N	386.565	4.246	70	50	GIIA	
CC(C)C[C@@H](C(=O)N1CCCC[C@H]1c1cccnc1)N1Cc2ccccc2C1=O	217961166	BWSUEXUOUXKJAJ-VXKWHMMOSA-N	391.515	4.206	70	50	GIIA	biogenic
Cc1ccc(C)c(-n2ncc(C(=O)Nc3cccc(NC(=O)C4CC4)c3)c2C)c1	160871948	HDNRHCZFSNYRAT-UHFFFAOYSA-N	388.471	4.398	70	50	GIIA	
Cc1nc(-c2cccc(F)c2)sc1C(=O)NC[C@@H]1CCCN2CCCC[C@H]12	217783035	WSIKHYPDAXUZNE-FUHWJXTLSA-N	387.524	4.252	70	50	GIIA	biogenic
O=C(Nc1ccn(CC(F)(F)F)n1)N1CCc2cc(-c3ccccc3)oc2C1	160330433	WUOFQUIRXLTQBG-UHFFFAOYSA-N	390.365	4.296	70	50	GIIA	
O=C(Nc1ccnn1Cc1c(Cl)cccc1Cl)N1CCOC2(CCC2)C1	159834769	MDFKCRUHRREBJJ-UHFFFAOYSA-N	395.290	4.025	70	50	GIIA	
COC(=O)c1nc(NC(=O)c2nc(Cl)sc2C)sc1-c1ccccc1	218333726	JRSCYAVJCGDJAK-UHFFFAOYSA-N	393.877	4.267	70	50	GIIA	
O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(ccc3c(=O)c(Cl)coc23)O1	217868602	GKYUNIKPEGPVPM-CQSZACIVSA-N	380.783	4.315	70	50	GIIA	biogenic
CCN(C)c1cc(N2CCC[C@@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)ncn1	216884570	SQDZAPAEMMEWGC-OAHLLOKOSA-N	392.425	4.051	70	50	GIIA	
COc1cc2c(cc1OC)CN(C(=O)c1cc3ccc(Cl)cc3n1C)CC2	217838537	TZTCDQXUVIQXNC-UHFFFAOYSA-N	384.863	4.047	70	50	GIIA	biogenic
Cc1nc(CN2CCC(C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)CC2)cs1	159928402	YZOOPJGJRAWSPH-IBGZPJMESA-N	399.560	4.082	70	50	GIIA	
CC(=O)c1cn(CCC(=O)N2CCCC[C@H]2c2cccnc2)c2ccccc12	218123072	FAKJMOYEQNIYMP-NRFANRHFSA-N	375.472	4.383	70	50	GIIA	biogenic
Cc1cc(C)cc([C@@H]2CCCN2C(=O)Nc2ccc(OS(=O)(=O)F)cc2)c1	1875382772	QKLPMSWQUBYCIV-SFHVURJKSA-N	392.452	4.266	70	50	GIIA	
COc1ccc2[nH]cc(C3CCN(C(=O)c4ccc(N(C)C)cc4F)CC3)c2c1	160852394	QPCXVRPCVKTDAU-UHFFFAOYSA-N	395.478	4.401	70	50	GIIA	
Cc1nc(-c2ncccn2)sc1C(=O)N1C[C@@H](C)CSc2ccccc21	159608884	FPTLYNIOCBINHR-GFCCVEGCSA-N	382.514	4.297	70	50	GIIA	
CC(C)(C)c1cc(C(=O)N2CCC(Cn3ccnn3)CC2)c(O)c(C(C)(C)C)c1	159500314	JHZWWCIWGNJVGS-UHFFFAOYSA-N	398.551	4.131	70	50	GIIA	
O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)F)c2ccccc2c1O	101015901	KGOWWBNDOZOMEF-UHFFFAOYSA-N	379.796	4.109	70	50	GIIA	
CC(=O)c1ccc2c(c1O)[C@H](c1ccccc1OCc1ccccn1)CC(=O)O2	217863419	BGHQTQWUJFFXPR-SFHVURJKSA-N	389.407	4.010	70	50	GIIA	biogenic
COc1ccc2c(ccn2CC(=O)N[C@H](c2nc3ccccc3n2C)C(C)C)c1	218178485	ASFJZRSJAVQKKQ-QFIPXVFZSA-N	390.487	4.050	70	50	GIIA	
Cc1ccc(F)c(C(=O)N[C@H](c2cnc3ccccc3c2)C2CC(O)C2)c1F	218145884	NZKCBDBDMCDFCS-LGHNAOJLSA-N	382.410	4.063	70	50	GIIA	
CCOC(=O)c1ccc2nc(-c3ccc(S(=O)(=O)F)cc3)cc(Cl)c2c1	100337178	IAEGOMJZXABRBV-UHFFFAOYSA-N	393.823	4.390	70	50	GIIA	
COCCn1cc(CCC(=O)N2CCCC[C@H]2c2cccnc2)c2ccccc21	218030637	AQIFVBOCSHGOTI-QFIPXVFZSA-N	391.515	4.369	70	50	GIIA	biogenic
CSCC[C@H](NC(=O)c1ccc2c(ccn2C)c1)c1nc2ccccc2n1C	218230968	ZAFLAQWLRWASRX-SFHVURJKSA-N	392.528	4.289	70	50	GIIA	
O=C1C[C@@H](c2ccc(OCc3ccccn3)cc2)c2c(c3ccccc3oc2=O)O1	217662619	CDYALESPRGJRDU-IBGZPJMESA-N	399.402	4.208	70	50	GIIA	biogenic
CC1(C)C[C@H](NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)CCO1	161148737	SKIMNDGEYOKHIF-CQSZACIVSA-N	385.430	4.385	70	50	GIIA	
O=S(=O)(Cl)C1(C[C@H](COCc2ccccc2)OCc2ccccc2)CC1	149350860	PUGMBFMJKQVCGB-LJQANCHMSA-N	394.920	4.280	70	50	GIIA	
COc1cccc2c1ccn2CC(=O)N[C@@H](CC(C)C)c1nc2ccccc2[nH]1	218418356	SPTTZOUELFNXEH-IBGZPJMESA-N	390.487	4.430	70	50	GIIA	
COCCn1ccc2c(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)cccc21	218542446	AYNDXZJWAWDMKQ-NRFANRHFSA-N	388.471	4.141	70	50	GIIA	
COc1cc2c(c(OC)c1OC)[C@@H](c1ccc(-c3ccccc3)o1)CC(=O)O2	218026774	NRYQOPPJCCQWJA-CQSZACIVSA-N	380.396	4.413	70	50	GIIA	biogenic
COc1ccc2c(-c3csc(NC(=O)CCc4c(C)n[nH]c4C)n3)c[nH]c2c1	218468151	AESJMXOAQGBDPX-UHFFFAOYSA-N	395.488	4.211	70	50	GIIA	
Oc1c([C@H](c2cccc(OC(F)F)c2)N2CCCCCC2)sc2ncnn12	218508455	KCAQVCLRWHQOCE-AWEZNQCLSA-N	394.447	4.063	70	50	GIIA	
CC(=O)Nc1ccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)cc1	161271366	JAGSVSKHNLLHAV-UHFFFAOYSA-N	387.867	4.374	70	50	GIIA	
CNC(=O)c1ccc(NC(=O)c2cnc(-c3ccsc3)s2)c(Cl)c1	160323726	HJDTXJHAOMWKPD-UHFFFAOYSA-N	377.878	4.137	70	50	GIIA	
Oc1c([C@@H](c2ccc(F)c(Cl)c2)N2CCCCCC2)sc2ncnn12	218497630	JEOPVPMVTYLHPY-CQSZACIVSA-N	380.876	4.254	70	50	GIIA	
C[C@H](NC(=O)c1cnn(-c2ccccc2)c1C1CC1)c1ccccc1-n1cccn1	159813693	PMPMYDOJDQOJRT-KRWDZBQOSA-N	397.482	4.426	70	50	GIIA	
O=c1oc2c(-c3ccc(Cl)cc3Cl)cc(OS(=O)(=O)F)cc2s1	1875368257	DCZLJVVOAWBXMP-UHFFFAOYSA-N	395.216	4.421	70	50	GIIA	
O=C(Nc1ccc(S(=O)(=O)F)cc1)c1cc2cc(Br)ccc2o1	865204233	KQISTYJPUZDNRQ-UHFFFAOYSA-N	398.209	4.106	70	50	GIIA	
CC(C)C[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)c1nc2ccccc2[nH]1	218377417	IJPXOOPEPWTLQF-IBGZPJMESA-N	393.487	4.170	70	50	GIIA	
COC(=O)C[C@H]1c2cc3c(cc2Oc2nc4c(C)cc(C)cc4cc21)OCO3	217954590	LYRRLODRCHAYSV-AWEZNQCLSA-N	377.396	4.381	70	50	GIIA	biogenic
COc1ccc2[nH]c3c(c2c1)CN(C(=O)c1csc(NCCC(C)C)n1)CC3	217884848	FFKYWISBMBEXCT-UHFFFAOYSA-N	398.532	4.290	70	50	GIIA	biogenic
O=S(=O)(Oc1ccc(-c2ccc(Br)cc2)cc1)C(F)(F)F	59112437	LUSPTKXNKWTUFC-UHFFFAOYSA-N	381.169	4.345	70	50	GIIA	in-vitro
O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCC(c2ccn[nH]2)CC1	160541778	AFXHIFNKNVXKAL-NRFANRHFSA-N	378.451	4.108	70	50	GIIA	
Cc1ccc([B-](c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1	169806267	HHSIOTZAOSRLIQ-UHFFFAOYSA-N	375.344	4.298	70	50	GIIA	
O=C(NCCc1ccco1)c1sc(Br)nc1-c1ccccc1	218445087	MMTGKCVSWGLHAU-UHFFFAOYSA-N	377.263	4.138	70	50	GIIA