smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@@H]1[C@H](O)C(=O)[C@@H]2[C@@H]3[C@H](OOC2(C)C)[C@H](CO)C[C@]2(O)C(=O)[C@](C)(O)C=C2[C@@]13O	247985752	ZGTVZVQLAPUNIY-IPPAPTLHSA-N	412.435	-1.358	50	40	HAGB	biogenic,in-vitro
C[C@@H]1[C@H](O)C(=O)[C@@H]2[C@@H]3[C@H](OOC2(C)C)[C@H](CO)C[C@]2(O)C(=O)[C@@](C)(O)C=C2[C@@]13O	247985750	ZGTVZVQLAPUNIY-IBBVFCRKSA-N	412.435	-1.358	50	40	HAGB	biogenic,in-vitro
O=S(=O)(O)SCCNC[C@@H](O)[C@H](O)CNCCSS(=O)(=O)O	31658738	NNOOHKDTWZHRRU-HTQZYQBOSA-N	400.522	-2.041	50	40	HAGB	
O=C(N/N=C\N/N=C\NNC(=O)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	5048093	NBAAAWOZDZFVOA-NXEZZACHSA-N	408.462	-2.931	50	40	HAGB	
NC(=O)NN=CC(=O)c1cc(C(=O)C=NNC(N)=O)cc(C(=O)C=NNC(N)=O)c1	245239314	HPNVGOXBFRPYJQ-UHFFFAOYSA-N	417.342	-1.803	50	40	HAGB	
CC1=C[C@H]2[C@@]3(O)[C@@H](C)[C@@H](O)C(=O)[C@@H]4[C@H]3[C@@](O)(OOC4(C)C)[C@@H](CO)C[C@]2(O)C1=O	252679220	JPRAADAALYQLIE-QKQYYSMYSA-N	412.435	-1.153	50	40	HAGB	biogenic,in-vitro
C[S@@+](CC[C@H](N)C(=O)Cl)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	604940566	FYMXKBQKZJCEHN-SGXOXOCPSA-N	417.899	-1.241	50	40	HAGB	
CCC(=O)OCNC(=O)NNC(=O)CCCC(=O)NNC(=O)NCOC(=O)CC	104081935	DROGPEPAHQGAMP-UHFFFAOYSA-N	418.407	-1.361	50	40	HAGB	
CC1=C[C@@H]2[C@](O)(C[C@H](CO)[C@]3(O)OOC(C)(C)[C@@H]4C(=O)[C@H](O)[C@H](C)[C@]2(O)[C@H]43)C1=O	252679219	JPRAADAALYQLIE-FOKKZHPQSA-N	412.435	-1.153	50	40	HAGB	biogenic,in-vitro
O=S(=O)(O)SCCNC[C@H](O)[C@H](O)CNCCSS(=O)(=O)O	17353437	NNOOHKDTWZHRRU-OCAPTIKFSA-N	400.522	-2.041	50	40	HAGB	
NNC(=O)CNC(=O)CNS(=O)(=O)c1ccc(I)cc1	3082824	GGAAMUCTYLOALS-UHFFFAOYSA-N	412.209	-1.324	50	40	HAGB	
NC(=O)N/N=C\C(=O)c1cc(C(=O)/C=N\NC(N)=O)cc(C(=O)/C=N/NC(N)=O)c1	68563364	HPNVGOXBFRPYJQ-RERWJMDYSA-N	417.342	-1.803	50	40	HAGB	
Cc1ccccc1OC[C@@H](O)Cn1c(NCC(=O)NN)nc2c1c(=O)[nH]c(=O)n2C	12232350	AFQJRVPEBKIZMA-NSHDSACASA-N	417.426	-1.427	50	40	HAGB	
CC1=C[C@@H]2[C@](O)(C[C@H](CO)[C@]3(O)OOC(C)(C)[C@@H]4C(=O)[C@H](O)[C@H](C)[C@]2(O)[C@@H]43)C1=O	252679218	JPRAADAALYQLIE-CAQGSBSMSA-N	412.435	-1.153	50	40	HAGB	biogenic,in-vitro
NC(=O)NN=CC(=O)c1cc(C(=O)/C=N/NC(N)=O)cc(C(=O)/C=N/NC(N)=O)c1	1547138060	HPNVGOXBFRPYJQ-PQIINSMRSA-N	417.342	-1.803	50	40	HAGB	
C[N+](C)(C[C@H](O)CO)NC(=O)c1ccc(C(=O)N[N+](C)(C)C[C@H](O)CO)cc1	4065623	DZKLGOHCTJOPLM-HOTGVXAUSA-P	400.476	-2.165	50	40	HAGB	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)n(C)c1=O	9539409	IHSSHWZTFUZFTM-LBPRGKRZSA-N	414.378	-1.579	50	40	HAGB	
COc1ccccc1NCC(=O)NNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	32883647	VRLPZHSJIMJYEE-UHFFFAOYSA-N	415.410	-1.298	50	40	HAGB	
Cc1ccc(OCC(=O)NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	15980585	PEOOZOUQQRYQQK-UHFFFAOYSA-N	400.395	-1.031	50	40	HAGB	
C[C@@H]1[C@H](O)C(=O)[C@@H]2[C@@H]3[C@H](OOC2(C)C)[C@H](CO)C[C@]2(O)C(=O)[C@](C)(O)C=C2[C@]13O	247985754	ZGTVZVQLAPUNIY-VVQCMHJASA-N	412.435	-1.358	50	40	HAGB	biogenic,in-vitro
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)[C@H]2COc3ccccc3O2)n(C)c1=O	3323677	IHSSHWZTFUZFTM-GFCCVEGCSA-N	414.378	-1.579	50	40	HAGB	
C[N+](C)(C[C@@H](O)CO)NC(=O)c1ccc(C(=O)N[N+](C)(C)C[C@@H](O)CO)cc1	4065629	DZKLGOHCTJOPLM-HZPDHXFCSA-P	400.476	-2.165	50	40	HAGB	
C[C@@H]1[C@H](O)C(=O)[C@@H]2[C@@H]3[C@H](OOC2(C)C)[C@H](CO)C[C@]2(O)C(=O)[C@@](C)(O)C=C2[C@]13O	247985753	ZGTVZVQLAPUNIY-UAAZLYNBSA-N	412.435	-1.358	50	40	HAGB	biogenic,in-vitro
O=C1CCC(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)=NN1	16043720	SBRRAFJTICUMEY-UHFFFAOYSA-N	409.424	-1.266	50	40	HAGB	
CS(=O)(=O)NNP(=O)(NNS(C)(=O)=O)NC(=O)c1ccc(F)cc1	102620182	BYYFUZGFRWURTA-UHFFFAOYSA-N	403.354	-1.229	50	40	HAGB	
CC1=C[C@H]2[C@@]3(O)[C@@H](C)[C@@H](O)C(=O)[C@@H]4[C@@H]3[C@@](O)(OOC4(C)C)[C@@H](CO)C[C@]2(O)C1=O	230077700	JPRAADAALYQLIE-VQLKFBGKSA-N	412.435	-1.153	50	40	HAGB	biogenic,in-vitro
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NNC(=O)c2ccccc2)n(C)c1=O	12535761	ZMGQSQLNCYVYMF-UHFFFAOYSA-N	414.378	-1.562	50	40	HAGB	
COc1cccc(C(=O)NP(=O)(NNS(C)(=O)=O)NNS(C)(=O)=O)c1	102620189	PYROGAQYBHKSNM-UHFFFAOYSA-N	415.390	-1.359	50	40	HAGB	
Cc1c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cnn1C	20080379	OIEPPVZPJPCUBJ-CNHKJKLMSA-N	415.418	-1.129	50	40	HAGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccnc1)C=2C(=O)N(C)C	6712200	BHZJFUULHZJAGY-YRBHFNIASA-N	411.443	-1.055	50	40	HAGB	
NC(=O)N/N=C\C(=O)c1cc(C(=O)/C=N/NC(N)=O)cc(C(=O)/C=N/NC(N)=O)c1	100368961	HPNVGOXBFRPYJQ-FXSHDFMXSA-N	417.342	-1.803	50	40	HAGB	
Cc1ccccc1OC[C@H](O)Cn1c(NCC(=O)NN)nc2c1c(=O)[nH]c(=O)n2C	12232354	AFQJRVPEBKIZMA-LLVKDONJSA-N	417.426	-1.427	50	40	HAGB	
C[S@+](CC[C@H](N)C(=O)Cl)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	604940565	FYMXKBQKZJCEHN-LQVRXUTBSA-N	417.899	-1.241	50	40	HAGB	
O=S(=O)(O)SCCNC[C@H](O)[C@@H](O)CNCCSS(=O)(=O)O	31658732	NNOOHKDTWZHRRU-YUMQZZPRSA-N	400.522	-2.041	50	40	HAGB	
COC(=O)/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccnc1)C=2C(=O)N(C)C	6712196	BHZJFUULHZJAGY-VDBIKXPHSA-N	411.443	-1.055	50	40	HAGB	
C[N+](C)(C[C@H](O)CO)NC(=O)c1ccc(C(=O)N[N+](C)(C)C[C@@H](O)CO)cc1	4065626	DZKLGOHCTJOPLM-IYBDPMFKSA-P	400.476	-2.165	50	40	HAGB	
COc1ccc(C(=O)NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC	16050959	FVLMLUZJJKDGHJ-UHFFFAOYSA-N	416.394	-1.088	50	40	HAGB	
NC(=O)N/N=C\C(=O)c1cc(C(=O)/C=N\NC(N)=O)cc(C(=O)/C=N\NC(N)=O)c1	100368958	HPNVGOXBFRPYJQ-YVKUWQROSA-N	417.342	-1.803	50	40	HAGB