smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN(C)c1ccc(C(=O)NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1	4305922	AFDPMPLJUANICM-UHFFFAOYSA-N	413.312	3.345	50	30	HGGC	
N[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CCl)CS[C@@H]12	39432261	PBPKDMBQLUWMIO-JXFKEZNVSA-N	414.914	3.055	50	30	HGGC	
N#C/C(=C\Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C(F)(F)F)cn1	4347545	ABYGFMKZFCYZPV-JLHYYAGUSA-N	411.361	3.122	50	30	HGGC	
O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NNC(=S)NCc1ccccc1	4299825	WGDSGJDKCMYERL-UHFFFAOYSA-N	415.906	3.018	50	30	HGGC	
COc1ccc(C(=CC(=O)NNc2ncc(C(F)(F)F)cc2Cl)C(=O)O)cc1	2265279330	YQBGILOSKKOTNH-UHFFFAOYSA-N	415.755	3.374	50	30	HGGC	
CCN(CC)c1ccc(/C=C(\C#N)C(=O)OCCC[N+](C)(C)CCOC(C)=O)cc1	38646393	GQPYDNSAXYRWRP-HEHNFIMWSA-N	416.542	3.013	50	30	HGGC	
CCC1(COC(=O)SSC(=O)OCC2(CC)COCOC2)COCOC1	223531345	HLWVCDZASCEUGB-UHFFFAOYSA-N	410.510	3.442	50	30	HGGC	
Cc1nnsc1C(=O)NNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	1043844	CECYFLBYODVART-UHFFFAOYSA-N	413.303	3.351	50	30	HGGC	
O=C1c2ccccc2C(=O)N1S(=O)(=O)c1cc(Cl)ccc1CBr	3796600	GFPOAZXKWNHYRA-UHFFFAOYSA-N	414.664	3.220	50	30	HGGC	
NNC(=O)c1nn(-c2cccc(Cl)c2)cc(Sc2ccc(Cl)cc2)c1=O	1047910	GMCSSKCJZNSXFV-UHFFFAOYSA-N	407.282	3.294	50	30	HGGC	
O=C(NNC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1ccccc1	1047739	WGWLDKTVUSWQEN-UHFFFAOYSA-N	407.308	3.102	50	30	HGGC	
N#CC(=CN1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc(Cl)cc1	2265279763	MZSYTUAHKUNBFV-UHFFFAOYSA-N	405.882	3.440	50	30	HGGC	
C=CCn1c(SCC(=O)N/N=C/c2cccc(OC)c2)nnc1-c1ccccc1	1034201	OABGRWZSKYHSSV-HYARGMPZSA-N	407.499	3.382	50	30	HGGC	
Cc1noc(-c2c(C)noc2C)c1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1	1047562	ADUYBKPIMDBFTM-UHFFFAOYSA-N	408.336	3.348	50	30	HGGC	
C=CCn1c(SCC(=O)NNC(=O)Nc2ccc(C)cc2)nnc1-c1ccccc1	8636638	LFNARKXYDQWNEG-UHFFFAOYSA-N	422.514	3.385	50	30	HGGC	
NNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(/C=C/C=C/c3ccccc3)C=CC1=C2	953077465	PPMKMLRMRHPFNI-KBXRYBNXSA-N	406.245	3.281	50	30	HGGC	
CCOC(=O)/C(C#N)=C/N/C(=N\N=C(/C)c1ccc(Br)cc1)SC	4300223	LUAYMBWHAOMASW-WUBIALHOSA-N	409.309	3.452	50	30	HGGC	
C[C@@H]1CCc2c(sc3ncn(CC(=O)N/N=C/c4ccc(Cl)cc4)c(=O)c23)C1	1033759	IHEQMRZXRGNFOY-JUWYGBDMSA-N	414.918	3.387	50	30	HGGC	
CCNC(=S)NNC(=O)c1oc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N	8636936	XSSHFAFHYJPIQC-UHFFFAOYSA-N	421.482	3.466	50	30	HGGC	
CC(C)c1ccc(NC(=S)NNC(=O)NC(=O)c2csc([N+](=O)[O-])c2)cc1	8628159	RUHFKSUCCABGGU-UHFFFAOYSA-N	407.477	3.121	50	30	HGGC	
N#C/C(=C\N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1	20443673	HMEYWRNHAXQOGA-CAPFRKAQSA-N	401.919	3.296	50	30	HGGC	
Cc1ccc(NC(=S)NNC(=O)CSc2nc3cccnc3s2)cc1C	3129222	AXEDIJZIBARZBI-UHFFFAOYSA-N	403.558	3.418	50	30	HGGC	
CNC(=S)NNC(=O)c1oc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N	13658345	CFQWYOGPAUQTRB-UHFFFAOYSA-N	407.455	3.076	50	30	HGGC	
O=C=NCc1cccc(NC(=O)OCCOC(=O)Nc2cccc(CN=C=O)c2)c1	100485535	XFIRHQKNSMDAHH-UHFFFAOYSA-N	410.386	3.155	50	30	HGGC	
CSc1nc(N/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)nc(C2CC2)n1	63598902	WWUQFBSKPALVHN-UKTHLTGXSA-N	407.908	3.375	50	30	HGGC	
C[C@H]1CCc2c(sc3ncn(CC(=O)N/N=C/c4ccc(Cl)cc4)c(=O)c23)C1	1033757	IHEQMRZXRGNFOY-HBCQQBENSA-N	414.918	3.387	50	30	HGGC	
O=C(Cc1csc(-c2cccnc2)n1)NNC(=O)c1ccc(C(F)(F)F)cc1	12367525	SKZVFGDQRCABLN-UHFFFAOYSA-N	406.389	3.228	50	30	HGGC	
CCCS(=O)(=O)c1csc(C(=O)OC)c1NNC(=O)c1ccccc1Cl	1037665	YCPQPWYKAGZIFW-UHFFFAOYSA-N	416.908	3.129	50	30	HGGC	
C=CCn1c(SCC(=O)NNC(=S)Nc2ccccc2)nnc1-c1ccccc1	1033658	QVZIRBXIWLTGTF-UHFFFAOYSA-N	424.555	3.241	50	30	HGGC	
O=C(Cn1nnc(-c2cccc(Cl)c2Cl)n1)N/N=C/c1ccccc1Cl	1044940	LWUSLENHQYWWKO-DNTJNYDQSA-N	409.664	3.451	50	30	HGGC	
Cc1c(Cc2c(Cl)cccc2Cl)c(=O)oc2cc(OCC(=O)NN)ccc12	1044835	NROBDYVQNSDAEV-UHFFFAOYSA-N	407.253	3.368	50	30	HGGC	
OB(O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1C(F)(F)F	196787896	FDFWSXBWKPQRMJ-UHFFFAOYSA-N	422.215	3.422	50	30	HGGC	
O=C(Cn1nnc(-c2ccccc2C(F)(F)F)n1)N/N=C/c1ccccc1Cl	1044902	OCEGZBZOUFURML-LSFURLLWSA-N	408.771	3.163	50	30	HGGC	
CCOC(=O)N/N=C(/CN1C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1	8636902	RKFHOHPNNGCSLG-JLPGSUDCSA-N	419.359	3.452	50	30	HGGC	
COc1ccc(C(=O)NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1	4322572	ZLHWADACTWASIN-UHFFFAOYSA-N	400.269	3.287	50	30	HGGC	
N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CCl)CS[C@@H]12	39432264	PBPKDMBQLUWMIO-UZLBHIALSA-N	414.914	3.055	50	30	HGGC	
C=CCn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1	8636612	GRVBGIFLYSKLMF-FYJGNVAPSA-N	422.470	3.282	50	30	HGGC	
COc1c([C@@H](CC(C)C)OC(C)=O)ccc2c1C(=O)[C@]1(O2)C(=O)C=C(C)C=C1C=O	5766812	JFVAWGUDTZFPLP-WZONZLPQSA-N	412.438	3.314	50	30	HGGC	biogenic
O=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1C1=NCCCN1	8629653	GGNDYCWEAJPLRS-UHFFFAOYSA-N	421.448	3.077	50	30	HGGC	
COc1c([C@@H](CC(C)C)OC(C)=O)ccc2c1C(=O)[C@@]1(O2)C(=O)C=C(C)C=C1C=O	3927268	JFVAWGUDTZFPLP-JPYJTQIMSA-N	412.438	3.314	50	30	HGGC	biogenic
CC(C)S(=O)(=O)c1csc(C(=O)NNC(=O)Nc2ccccc2)c1Cl	1037648	PKFCKSCAPAKKOW-UHFFFAOYSA-N	401.897	3.050	50	30	HGGC	
O=C(CCc1ccc(O)cc1)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]	12339782	YERKYSZQQAHJJD-UHFFFAOYSA-N	414.296	3.303	50	30	HGGC	
O=C(COc1ncnc2cc(Cl)ccc12)NNC(=O)c1cccc2ccccc12	1033612	CDHACGCJUPEXCW-UHFFFAOYSA-N	406.829	3.276	50	30	HGGC	
COc1ccc(S(=O)(=O)NNC(=O)c2sc(SC)c3c2CCC=C3)cc1	1037825	OGVYSNVKQMIYEI-UHFFFAOYSA-N	410.542	3.061	50	30	HGGC	
CCCc1cc(=O)oc2cc(OCC(=O)NNC(=O)c3ccc(Cl)cc3)ccc12	1044839	VYMRSNGCVXXRAT-UHFFFAOYSA-N	414.845	3.239	50	30	HGGC	
O=C(CSCC(=O)Nc1ccccc1)NNC(=S)Nc1ccc(Cl)cc1	6864344	IPJTTWKMYKZGHT-UHFFFAOYSA-N	408.936	3.030	50	30	HGGC	
COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)[C@]1(O2)C(=O)C=C(C)C=C1C=O	5766813	JFVAWGUDTZFPLP-FDDCHVKYSA-N	412.438	3.314	50	30	HGGC	biogenic
CNC(=S)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(Cl)cc1Cl	1035929	DJXFKUUJRQPYRR-UHFFFAOYSA-N	414.362	3.274	50	30	HGGC	
CC(C)S(=O)(=O)c1csc(C(=O)N/N=C/c2ccccc2)c1-n1cccc1	1037606	UGXFXMAUYBTBCL-UDWIEESQSA-N	401.513	3.485	50	30	HGGC	
COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)[C@@]1(O2)C(=O)C=C(C)C=C1C=O	5766793	JFVAWGUDTZFPLP-MBSDFSHPSA-N	412.438	3.314	50	30	HGGC	biogenic
Cc1cc(NC(=S)NNC(=O)c2cccc([N+](=O)[O-])c2)ccc1Br	1035027	GTHACYRVVPPTGL-UHFFFAOYSA-N	409.265	3.297	50	30	HGGC	
C[S@@](=O)(=N/C=C(\C#N)S(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccsc1	12367167	LAORGBVYSPNUNJ-ZQDAFOGCSA-N	421.447	3.457	50	30	HGGC	
Cc1onc(-c2ccccc2)c1C(=O)NNC(=O)CSc1ccccc1[N+](=O)[O-]	3179749	XOWMNKCUSUKAEI-UHFFFAOYSA-N	412.427	3.112	50	30	HGGC	
Cc1nc(-c2cccs2)sc1C(=O)NNS(=O)(=O)c1ccc(Cl)cc1	2158534	VOWFHUOGYFLILD-UHFFFAOYSA-N	413.933	3.457	50	30	HGGC	
O=C(CO/N=C/c1ccc(Cl)cc1Cl)NNC(=O)c1cccc(Cl)c1	4322871	BNYYMJFZOMEBIA-DNTJNYDQSA-N	400.649	3.459	50	30	HGGC	
O=C(CO/N=C/c1c(Cl)cccc1Cl)NNC(=O)c1ccc(Cl)cc1	3170084	CBYAMIFBVSFHAU-DNTJNYDQSA-N	400.649	3.459	50	30	HGGC	
Cc1ccc(C)n1-c1ccc(C(=O)NNS(=O)(=O)c2ccc(Cl)cc2)cc1	1043409	IKRFPFWZYKWZAA-UHFFFAOYSA-N	403.891	3.371	50	30	HGGC	
CSc1nc(N/C=C(\C#N)S(=O)(=O)c2ccccc2Cl)nc(C2CC2)n1	18285556	MQDFGMBLLDAEAZ-PKNBQFBNSA-N	407.908	3.375	50	30	HGGC	
Cn1c(SCC(=O)NNC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccc1	1033683	NYWJBDPIJAUVAY-UHFFFAOYSA-N	416.894	3.081	50	30	HGGC	
CCOc1ccc(/C=N/NC(=O)N/N=C/c2ccc(OCC)c(OC)c2)cc1OC	1040467	LWXPDZWQFPYXNO-MSKUYSOUSA-N	414.462	3.168	50	30	HGGC	
O=C(N/N=C/c1ccc(Cl)cc1)c1csc(CS(=O)(=O)Cc2ccco2)n1	1037741	KJJHUXLGYXNSNF-UFWORHAWSA-N	423.903	3.268	50	30	HGGC	
COC(=O)c1cnc(NNC(=O)c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F	1026575	XKQGDDSLBNWDAO-UHFFFAOYSA-N	408.258	3.058	50	30	HGGC	
O=C1c2ccc3c4c(ccc(c24)C(=O)C1Br)C(=O)C(Br)C3=O	100252348	IRGKJPHTQIWQTD-UHFFFAOYSA-N	422.028	3.125	50	30	HGGC	
O=C(CO/N=C/c1c(Cl)cccc1Cl)NNC(=O)c1cccc(Cl)c1	3170079	VVGPFXOABWMHJJ-DNTJNYDQSA-N	400.649	3.459	50	30	HGGC	
N#CC(C#N)=CNc1ccc(S(=O)(=O)c2ccc(NC=C(C#N)C#N)cc2)cc1	2162959	LRFUTSCEJUGDJT-UHFFFAOYSA-N	400.423	3.205	50	30	HGGC	
O=C(NNS(=O)(=O)c1ccc(-c2ccccn2)s1)Nc1cccc(Cl)c1	1038158	DPYNQQAXRDGHDW-UHFFFAOYSA-N	408.892	3.479	50	30	HGGC	
O=C(CO/N=C/c1ccc(Cl)cc1Cl)NNC(=O)c1ccc(Cl)cc1	35606097	QTGVUMFSUDHZHF-DNTJNYDQSA-N	400.649	3.459	50	30	HGGC	
C[S@](=O)(=N/C=C(\C#N)S(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccsc1	6143276	LAORGBVYSPNUNJ-CUVMYHFPSA-N	421.447	3.457	50	30	HGGC	
COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2cccnc2)cc1	4335490	LSTSIJBMCKAHES-NFZXXJEJSA-N	400.438	3.011	50	30	HGGC	
O=P(C[C@H]1OCC[C@@H](Oc2ccccc2O)[C@@H]1O)(c1ccccc1)c1ccccc1	137158386	MASKRLMVAOEACQ-SMIHKQSGSA-N	424.433	3.304	50	30	HGGC