smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(NNc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)NNc1ccccc1	5732103	DWXZSSBEIPPQIM-VGWMRTNUSA-N	390.396	-1.283	50	40	GAGB	
O[C@H]1[C@H](O)[C@H](CCl)O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@H](O)[C@@H]2O)[C@H]1O	77319710	BPQOIESVQZIMHQ-VKDPQMMGSA-N	397.635	-1.656	50	40	GAGB	in-vitro
CN(C)c1ccc(/C=N/NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(Cl)c1	38796848	SDPXNBPNKKBSFY-GZIUPPHESA-N	375.809	-1.708	50	40	GAGB	
C[C@H](NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](C)C(=O)O)C(=O)O	5706683	GYRYEUCWYMQKKB-XAMCCFCMSA-N	382.464	-1.799	50	40	GAGB	
NS(=O)(=O)[C@@H]1CCCC[C@@H]1C(=O)NNC(=O)C(=O)Nc1nnc(S)[nH]1	8653477	WNQODMSFHXBOPW-NTSWFWBYSA-N	391.435	-1.973	50	40	GAGB	
OC[C@H]1O[C@H](O[C@@]2(CCl)O[C@@H](CCl)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl	101150928	BAQAVOSOZGMPRM-JVFSCRHWSA-N	397.635	-1.656	50	40	GAGB	in-vitro
CO[C@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)/C(=C/C#N)[C@H](O)[C@@H]1OC	6403195	KURSRHBVYUACKS-YKQSECCSSA-N	375.374	-2.584	50	40	GAGB	in-man
COC(=O)C[C@H](N)C(=O)NCC(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1	5028426	PBVYQCDBJNSDTL-NSHDSACASA-N	382.329	-1.377	50	40	GAGB	
O=C(NN[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1cccc(Br)c1	4018082	SAUUPMYHNKIGQG-KSLZLVKMSA-N	377.191	-1.517	50	40	GAGB	
OB(O)c1ccc(N(c2ccc(B(O)O)cc2)c2ccc(B(O)O)cc2)cc1	200593856	OFNCRKBEBXOCAU-UHFFFAOYSA-N	376.779	-1.804	50	40	GAGB	
C[C@H](NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@H](C)C(=O)O)C(=O)O	5706684	GYRYEUCWYMQKKB-YWIQKCBGSA-N	382.464	-1.799	50	40	GAGB	
COc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc([N+](=O)[O-])c1O	36092290	SNRCCHZTEPDMDU-SYZQJQIISA-N	379.289	-1.357	50	40	GAGB	
O=C(O)CCC(=O)N[C@H]1[C@@H](NNC(=O)c2cccnc2)O[C@@H](CO)[C@@H](O)[C@H]1O	4803773	QJRAIGSORZWESY-ZCNSLSHOSA-N	398.372	-2.895	50	40	GAGB	
CO[C@H]1[C@@H](O)/C(=C\C#N)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@H]1OC	6385550	KURSRHBVYUACKS-NQCIDMCCSA-N	375.374	-2.584	50	40	GAGB	in-man
CO[C@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\C#N)[C@H](O)[C@H]1OC	33953560	KURSRHBVYUACKS-XGYNEUJOSA-N	375.374	-2.584	50	40	GAGB	
O[C@@H]1[C@H](CCl)O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	255965143	BPQOIESVQZIMHQ-MJSMJDDCSA-N	397.635	-1.656	50	40	GAGB	in-vitro
CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@H]1c1ccncc1	3764698	OYHSBROEIZBNQW-LWMSPQMPSA-N	397.416	-1.397	50	40	GAGB	
O=C(NN[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1cccc(Br)c1	4018083	SAUUPMYHNKIGQG-ZZZDWPBISA-N	377.191	-1.517	50	40	GAGB	
COc1cccc([C@@H]2OC(=N)C(=N\NC(=O)C(N)=O)/C2=N/NC(=O)C(N)=O)c1	25585514	PLYRESXCZXSVNJ-SFMKMWMYSA-N	389.328	-2.341	50	40	GAGB	
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(C(=O)CCl)c(=O)n1C	5760149	SGXOLFLNWQEFGK-DVPNCHETSA-N	393.780	-2.578	50	40	GAGB	
O=C(O)CCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1NNC(=O)c1cccnc1	4803781	QJRAIGSORZWESY-VSUQRGNYSA-N	398.372	-2.895	50	40	GAGB	
C[C@]1(O)CC[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	34326989	HDUJICSWDUDSBC-PGELYSMJSA-N	376.358	-2.866	50	40	GAGB	biogenic,in-vitro
NS(=O)(=O)[C@H]1CCCC[C@@H]1C(=O)NNC(=O)C(=O)Nc1nnc(S)[nH]1	8653476	WNQODMSFHXBOPW-WDSKDSINSA-N	391.435	-1.973	50	40	GAGB	
O[C@@H]1[C@H](CCl)O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	97976109	BPQOIESVQZIMHQ-PWULBXLISA-N	397.635	-1.656	50	40	GAGB	in-vitro
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN1CC(=O)OC(=O)C1	100504419	OCJWIPLSHBRDGE-UHFFFAOYSA-N	375.334	-2.770	50	40	GAGB	
CC1=C(C#N)C(=O)NC(=O)/C1=C\NCCN/C=C1\C(=O)NC(=O)C(C#N)=C1C	6694174	XHXOJQKBFKVWEU-PVRNWPCDSA-N	380.364	-1.074	50	40	GAGB	
COc1ccc(/C=N/NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	12653078	ASEGHWWOABSBLD-OEVYJDLMSA-N	385.373	-1.863	50	40	GAGB	biogenic
Cn1cnc2c1c(=O)n(CC(=O)NNC(=O)Cc1ccc(F)cc1)c(=O)n2C	24302439	LKCNXYJYEDWHFL-UHFFFAOYSA-N	388.359	-1.037	50	40	GAGB	
C[C@H](NC(=O)[C@H](N)CSSC[C@H](N)C(=O)N[C@@H](C)C(=O)O)C(=O)O	5706681	GYRYEUCWYMQKKB-DKXJUACHSA-N	382.464	-1.799	50	40	GAGB	
C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1c(C)nnn1-c1nonc1N	8873266	LVEKMSPPRLWZLK-UUILKARUSA-N	377.285	-1.758	50	40	GAGB	
CN(C)c1ccc(/C=N/NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(Cl)c1	38796850	SDPXNBPNKKBSFY-ULLCDYCLSA-N	375.809	-1.708	50	40	GAGB	
CCO/C(CCn1[nH]c(=O)c(Cl)c(Cl)c1=O)=N\NC(=O)C(=O)NN	16953492	LPISMVBZIIQJNY-BNCCVWRVSA-N	381.176	-1.310	50	40	GAGB	
COCc1cc(C)n(CC(=O)NN/C=C2\C(=O)NC(=O)N=C2O)c(=O)c1C#N	98087079	LBKNLDAJYHWLLX-UHFFFAOYSA-N	388.340	-1.114	50	40	GAGB	
NC(=O)N/N=C\[C@@H](O)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO	8613044	CMAGNWBAVJRZPC-JXVZGBHPSA-N	399.353	-6.099	50	40	GAGB	
OC[C@@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1Cl	97977802	BAQAVOSOZGMPRM-VIIFIRCHSA-N	397.635	-1.656	50	40	GAGB	endogenous,in-man
CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccnc1	8756225	UOLLPZOLCGUWIH-GXJZLWQJSA-N	397.416	-1.397	50	40	GAGB	
NS(=O)(=O)[C@@H]1CCCC[C@H]1C(=O)NNC(=O)C(=O)Nc1nnc(S)[nH]1	8653475	WNQODMSFHXBOPW-PHDIDXHHSA-N	391.435	-1.973	50	40	GAGB	
O=C(O)CCC(=O)N[C@@H]1[C@@H](NNC(=O)c2cccnc2)O[C@@H](CO)[C@@H](O)[C@H]1O	4803778	QJRAIGSORZWESY-WHTUASHISA-N	398.372	-2.895	50	40	GAGB	
CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@H]1c1cccnc1	8756229	UOLLPZOLCGUWIH-TUOYRWMMSA-N	397.416	-1.397	50	40	GAGB	
O=C(O)CCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1NNC(=O)c1cccnc1	4803777	QJRAIGSORZWESY-BSVDJGSKSA-N	398.372	-2.895	50	40	GAGB	
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(C(=O)CCl)c(=O)n1C	5760147	SGXOLFLNWQEFGK-HZRSUTSESA-N	393.780	-2.578	50	40	GAGB	
O=C(NNc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4403167	REAKTNQXQPYHBW-UAZQNFISSA-N	376.362	-4.352	50	40	GAGB	
N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)CCl	13507607	LLKJHSDOKTVQNQ-IUCAKERBSA-N	392.844	-2.149	50	40	GAGB	in-vitro
O=C(NN[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(Br)c1	4018084	SAUUPMYHNKIGQG-YHMTXAQFSA-N	377.191	-1.517	50	40	GAGB	
N[C@@H](CCSSCC[C@@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O	17143162	JSILAXPQFBJPSI-OCAPTIKFSA-N	382.464	-1.796	50	40	GAGB	
COC(=O)C[C@@H](N)C(=O)NCC(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1	8637305	PBVYQCDBJNSDTL-LLVKDONJSA-N	382.329	-1.377	50	40	GAGB	
O=C(CCn1cnc([N+](=O)[O-])n1)NNC(=S)NCCCN1CCOCC1	20518132	BDGOSISJAFAHGW-UHFFFAOYSA-N	386.438	-1.206	50	40	GAGB	
COc1cccc([C@H]2OC(=N)C(=N\NC(=O)C(N)=O)/C2=N/NC(=O)C(N)=O)c1	25585519	PLYRESXCZXSVNJ-ALWPCELFSA-N	389.328	-2.341	50	40	GAGB	
COc1ccc(C(=O)NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	9539512	FDRYZOVSZMCPQB-UHFFFAOYSA-N	386.368	-1.097	50	40	GAGB	
OC[C@@H]1O[C@@H](O[C@@]2(CCl)O[C@@H](CCl)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1Cl	584577470	BAQAVOSOZGMPRM-PPZATREBSA-N	397.635	-1.656	50	40	GAGB	
C[C@H](NC(=O)[C@@H](N)CSSC[C@@H](N)C(=O)N[C@H](C)C(=O)O)C(=O)O	5706682	GYRYEUCWYMQKKB-KVFPUHGPSA-N	382.464	-1.799	50	40	GAGB	
O=C(NNc1ccccc1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4403166	REAKTNQXQPYHBW-FPAHTUGESA-N	376.362	-4.352	50	40	GAGB	
O=C(NNC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1)C(=O)NC1CC1	23187523	UVXTXZXJHCGWQJ-UHFFFAOYSA-N	395.441	-1.092	50	40	GAGB	
C[Si](C)(OCCS(=O)(=O)O)C1S(=O)(=O)OCCOS1(=O)=O	195508913	SQGGNFUJAUAEBU-UHFFFAOYSA-N	384.482	-1.332	50	40	GAGB	
CS(=O)(=O)NNP(=O)(NNS(C)(=O)=O)NC(=O)c1ccccc1	17527614	MGVJIFBJZRFRET-UHFFFAOYSA-N	385.364	-1.368	50	40	GAGB	
CO[C@H]1C[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)/C(=C\C#N)[C@H](O)[C@@H]1OC	5179614	KURSRHBVYUACKS-HJEWCFNNSA-N	375.374	-2.584	50	40	GAGB	
O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@]2(CCl)O[C@H](CCl)[C@H](O)[C@@H]2O)O[C@H]1CCl	77319704	BPQOIESVQZIMHQ-UOGHBGGESA-N	397.635	-1.656	50	40	GAGB	in-vitro
N[C@H](CCSSCC[C@@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O	5698919	JSILAXPQFBJPSI-HTQZYQBOSA-N	382.464	-1.796	50	40	GAGB	
NC(=O)N/N=C/[C@@H](O)[C@@H](O)[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO	4691999	CMAGNWBAVJRZPC-IOTSYDPMSA-N	399.353	-6.099	50	40	GAGB	
O=C(NNc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4403170	REAKTNQXQPYHBW-AESLDDEASA-N	376.362	-4.352	50	40	GAGB	
O=C(NNc1ccccc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4403168	REAKTNQXQPYHBW-ULUKPVBVSA-N	376.362	-4.352	50	40	GAGB	
O=C(NNc1ccccc1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NNc1ccccc1	5732101	DWXZSSBEIPPQIM-FZKCQIBNSA-N	390.396	-1.283	50	40	GAGB	
CN(C)c1ccc(/C=N\NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(Cl)c1	5012020	SDPXNBPNKKBSFY-LLBAVHSHSA-N	375.809	-1.708	50	40	GAGB	
O=C(NNc1ccccc1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)NNc1ccccc1	5732100	DWXZSSBEIPPQIM-GEEKYZPCSA-N	390.396	-1.283	50	40	GAGB	
CN(C)c1ccc(/C=N\NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(Cl)c1	5012021	SDPXNBPNKKBSFY-FSZHSQDNSA-N	375.809	-1.708	50	40	GAGB	
NS(=O)(=O)[C@H]1CCCC[C@H]1C(=O)NNC(=O)C(=O)Nc1nnc(S)[nH]1	8653474	WNQODMSFHXBOPW-RITPCOANSA-N	391.435	-1.973	50	40	GAGB	
O=C(NNc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)NNc1ccccc1	5732102	DWXZSSBEIPPQIM-YHUYYLMFSA-N	390.396	-1.283	50	40	GAGB	
O=C(NN[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(Br)c1	4018085	SAUUPMYHNKIGQG-FTEPDLOASA-N	377.191	-1.517	50	40	GAGB	
N[C@@H](CCSSCC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)O	5698916	JSILAXPQFBJPSI-YUMQZZPRSA-N	382.464	-1.796	50	40	GAGB	
CCO/C(CCn1[nH]c(=O)c(Cl)c(Cl)c1=O)=N/NC(=O)C(=O)NN	1622417	LPISMVBZIIQJNY-FZSIALSZSA-N	381.176	-1.310	50	40	GAGB	
CO[C@H]1[C@@H](O)/C(=C/C#N)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@H]1OC	5179613	KURSRHBVYUACKS-XFAJXZOGSA-N	375.374	-2.584	50	40	GAGB	
CO[C@H]1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C#N)[C@H](O)[C@H]1OC	5998306	KURSRHBVYUACKS-LUIBMDKYSA-N	375.374	-2.584	50	40	GAGB	
CN1C(=O)/C(=N/NC(=O)Cn2cnc3c2c(=O)[nH]c(=O)n3C)c2ccccc21	100260480	FXNCYSHLFLERFH-CIAFOILYSA-N	381.352	-1.080	50	40	GAGB	
NC(=O)N/N=C\[C@@H](O)[C@@H](O)[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO	104329006	CMAGNWBAVJRZPC-BUVDDGLISA-N	399.353	-6.099	50	40	GAGB	
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(C(=O)CCl)c(=O)n1C	5760146	SGXOLFLNWQEFGK-OFCVBJENSA-N	393.780	-2.578	50	40	GAGB	
CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccncc1	3764700	OYHSBROEIZBNQW-YLBKJLTLSA-N	397.416	-1.397	50	40	GAGB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CI)[C@@H](O)[C@H]2O)c(=O)[nH]1	80136428	MELBRHQFQZYVJM-UUOKFMHZSA-N	393.141	-1.244	50	40	GAGB	
Cn1c(=O)c2c(ncn2CC(=O)N/N=C2\C(=O)Nc3ccccc32)n(C)c1=O	12374303	LMJQYWUATIRAGP-UHFFFAOYSA-N	381.352	-1.094	50	40	GAGB	
NC(=O)N/N=C/[C@@H](O)[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)[C@H](O)CO	4691998	CMAGNWBAVJRZPC-NHKGZKNJSA-N	399.353	-6.099	50	40	GAGB	
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(C(=O)CCl)c(=O)n1C	5760150	SGXOLFLNWQEFGK-DLOONRPBSA-N	393.780	-2.578	50	40	GAGB