smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(CNC(=O)CNC(=O)OCc1ccccc1)NCC(=O)Oc1ccc([N+](=O)[O-])cc1	71788222	FNKXEWJFZXDHIG-UHFFFAOYSA-N	444.400	0.659	50	50	ICGA	
Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C(Br)=C/c2ccccc2)n(C)c1=O	1475262	KQEMZUWOIMNAET-VMPQGERRSA-N	445.277	0.972	50	50	ICGA	
Cn1c2c(c(=O)n(C)c1=O)[C@@]1(C(=O)Nc3ccc(Br)cc31)C(C#N)=C(N)O2	754868	XWNJQICWPJKLNV-KRWDZBQOSA-N	430.218	0.171	50	50	ICGA	
O=C(OCCSSCCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	147936124	BEMZOXCMCMCTHY-UHFFFAOYSA-N	436.420	0.802	50	50	ICGA	
CCOC(=O)C[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@@H](Br)[C@H]1C(=O)OCC	238881556	AUBIILCHZPNGTG-DJFWLOJKSA-N	437.218	0.881	50	50	ICGA	
Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cc(Br)ccc2F)n(C)c1=O	1475033	JOAQEYDEWQGRJF-CGOBSMCZSA-N	437.229	0.486	50	50	ICGA	biogenic
CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2ccc(B(O)O)c(C=O)c2)cc1	2325873377	FQBRQUJCVQIEBM-CQSZACIVSA-N	432.307	0.700	50	50	ICGA	
Cn1c2c(c(=O)n(C)c1=O)[C@]1(C(=O)Nc3ccc(Br)cc31)C(C#N)=C(N)O2	754867	XWNJQICWPJKLNV-QGZVFWFLSA-N	430.218	0.171	50	50	ICGA	
COc1ccc(Br)cc1/C=N/NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	5296709	MHNLCIXUQMDICK-IFRROFPPSA-N	449.265	0.355	50	50	ICGA	
CCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](Br)[C@H]1OC(=O)CC	204833298	UGRVPTSBOSSSBZ-FNYBSCSFSA-N	437.218	0.612	50	50	ICGA	
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21	252678942	HWCUIZGASNGXLQ-UHFFFAOYSA-N	438.396	0.185	50	50	ICGA	
COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)c1O	4229791	WFFUGTKOJIQNHL-LPYMAVHISA-N	426.429	0.962	50	50	ICGA	
O=C(CC(=O)NNC(=S)NCc1ccccc1)NNC(=S)NCc1ccccc1	12376477	GTIGBHPFFXHRTE-UHFFFAOYSA-N	430.559	0.768	50	50	ICGA	
O=C(NCCCCCCNC(=O)NNC(=O)c1cccnc1)NNC(=O)c1cccnc1	100335827	AAQDGYYWAOPNKB-UHFFFAOYSA-N	442.480	0.625	50	50	ICGA	
CN(NC(=O)c1ccc(Cl)cc1)c1nc(N2CCOCC2)nc(N2CCOCC2)n1	12416457	BLBDYNKYXQPQSX-UHFFFAOYSA-N	433.900	0.979	50	50	ICGA	
COc1cc(/C=N\NC(=O)COCC(=O)N/N=C/c2ccc(O)c(OC)c2)ccc1O	37246139	KTOZPTNDWAIAQN-CHQRTDLRSA-N	430.417	0.732	50	50	ICGA	
C[C@H](Cn1cc([N+](=O)[O-])cn1)C(=O)NNC(=O)c1nn(C)cc1I	2785872	IODYCUARNXDNRV-SSDOTTSWSA-N	447.193	0.227	50	50	ICGA	
CSc1nnc2c(C(=O)NNC(=O)[C@@H]3CCS(=O)(=O)C3)ccc(C(F)(F)F)n12	1875259893	NCGYBCKARAWEDT-SSDOTTSWSA-N	437.425	0.666	50	50	ICGA	
COc1ccc(CCNC(=S)NNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1OC	16346211	KJCZMZJDLKVZEN-UHFFFAOYSA-N	444.579	0.413	50	50	ICGA	
CCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](Br)[C@@H]1OC(=O)CC	13303368	UGRVPTSBOSSSBZ-VVHPZPEWSA-N	437.218	0.612	50	50	ICGA	
COc1ccc([C@@H]2CN(C(=O)Cn3nc4n(c3=O)CCCC4)C[C@H]2NC(=O)CCl)cc1	1875383465	VSJZBNOCXFZHAV-DLBZAZTESA-N	447.923	0.739	50	50	ICGA	
CCOC(=O)C(N)(CSSCC(N)(C(=O)OCC)C(=O)OCC)C(=O)OCC	15777661	RAXLKVDPPFMOHE-UHFFFAOYSA-N	440.540	0.015	50	50	ICGA	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)C(=O)NNC(=O)c1nn(C)cc1I	2785871	IODYCUARNXDNRV-ZETCQYMHSA-N	447.193	0.227	50	50	ICGA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCNC(=O)CBr	83253950	VSMFHNNLUORRKS-UHFFFAOYSA-N	427.296	0.891	50	50	ICGA	in-vitro
Cn1nc(C(=O)NNC(=O)C2CCN(c3ccc4nncn4n3)CC2)c2ccccc2c1=O	1323413676	QVSUBYCBMZJCOB-UHFFFAOYSA-N	447.459	0.049	50	50	ICGA	
O=C(NNS(=O)(=O)CCOCCN1C(=O)c2ccccc2C1=O)c1ccccc1F	241884855	SYJHBCTWPKVOMO-UHFFFAOYSA-N	435.433	0.703	50	50	ICGA	
O=C(NN=c1nc2ccccn2[nH]1)C(=O)Nc1ccc(Cc2nnc3ncccn23)cc1	1875262873	YFSLTZGLAFMEII-UHFFFAOYSA-N	428.416	0.262	50	50	ICGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)ccc1O	4209371	OLYMASVIVXEOOL-LPYMAVHISA-N	426.429	0.962	50	50	ICGA	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2nnc(NC(=O)CCl)s2)CC1	261507023	DMLOLKKJNKGMHM-UHFFFAOYSA-N	425.920	0.957	50	50	ICGA	
O=C(C[C@H]1NCCNC1=O)N/N=C/c1cc(Br)cc(Br)c1O	19798961	SFRBAIITOZVBSP-KNSSQWPOSA-N	434.088	0.845	50	50	ICGA	
O=C(Cc1nnc(O)[nH]c1=O)N/N=C\c1cc(Br)c(O)c(Br)c1	31776181	BLAMNZQRCARNNK-TVPGTPATSA-N	447.043	0.794	50	50	ICGA	
O=Cc1c(OCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cccc1B(O)O	2325826336	YTDFNCHGKXPCOJ-UHFFFAOYSA-N	434.139	0.796	50	50	ICGA	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)[C@](C)(O)CCl)CC(=C)[C@H]1C[C@H](O)[C@](O)(CCl)[C@H]12	253917811	NUVAJKJDTZTFLK-BNAVZGMPSA-N	435.300	0.913	50	50	ICGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)Nc1ccccc1C(=O)N1CCOCC1	38163594	OVIXFUSDRRVMAG-CIAFOILYSA-N	441.400	0.862	50	50	ICGA	
CCS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)NCCc2ccc(OC)cc2)C1	13322364	ZJRRPMJVWZUERR-HNNXBMFYSA-N	428.580	0.795	50	50	ICGA	
O=C(O)CN(CC(=O)O)C[C@@H](Cc1ccc(N=C=S)cc1)N(CC(=O)O)CC(=O)O	25758665	VHMWJVAFPCGUTJ-CQSZACIVSA-N	439.446	0.274	50	50	ICGA	
CN(C)[C@@H]1C(O)=C(C#N)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	101360513	HISOCSRUFLPKDE-RJXLLEDASA-N	426.425	0.824	50	50	ICGA	
CCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](Br)[C@H]1OC(=O)CC	110550952	UGRVPTSBOSSSBZ-PRAYIBQGSA-N	437.218	0.612	50	50	ICGA	
CCOC(=O)C1=c2s/c(=C\c3cccnc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccnc1	8964939	GYVWTZJXOBENOB-STKCSNAVSA-N	431.477	0.691	50	50	ICGA	
O=C(NNC(=O)[C@H]1[C@H]2c3cccc(Br)c3C[C@H]21)N[C@H]1CCS(=O)(=O)C1	1292038423	FNWSURNIRFXEQJ-WDGYITBISA-N	428.308	0.852	50	50	ICGA	
CCOC(=O)C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](Br)[C@H]1C(=O)OCC	102911360	AUBIILCHZPNGTG-MGAJZRQESA-N	437.218	0.469	50	50	ICGA	
Cc1nn(C)c(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1Br	16346470	QQPMZAYJNCPCLB-UHFFFAOYSA-N	447.340	0.770	50	50	ICGA	
C/C(=N\NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccc(Br)cc1	5296982	JXAYZDLZUQVDFV-KEBDBYFISA-N	433.266	0.737	50	50	ICGA	
CCOC(=O)CN1C(=O)/C(=N/NC(=O)Cn2nnc(-c3ccccc3)n2)c2ccccc21	16677681	GEMZUKYCNLBRGS-FCDQGJHFSA-N	433.428	0.770	50	50	ICGA	
O=C(NNC(=O)[C@@H]1[C@@H]2Cc3c(Br)cccc3[C@H]21)N[C@@H]1CCS(=O)(=O)C1	1292038419	FNWSURNIRFXEQJ-KLPZLMTLSA-N	428.308	0.852	50	50	ICGA	
CCN(CC)c1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(O)c1	1475236	OOAPJTMGJCNRAW-LSHDLFTRSA-N	427.465	0.136	50	50	ICGA	
CCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](Br)[C@@H]1OC(=O)CC	823310	UGRVPTSBOSSSBZ-MBGOOHRESA-N	437.218	0.612	50	50	ICGA	
O=C(C[C@@H]1NCCNC1=O)N/N=C/c1cc(Br)cc(Br)c1O	19798960	SFRBAIITOZVBSP-UTUJXRGNSA-N	434.088	0.845	50	50	ICGA	
CC(C)(C)[Si](C)(C)OCCN1CCN(S(=O)(=O)c2ccc(B(O)O)cc2)CC1	230533883	VGJVMEBDHPWSJT-UHFFFAOYSA-N	428.436	0.695	50	50	ICGA	
C[C@H](Cn1cc([N+](=O)[O-])cn1)C(=O)NNC(=O)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2	13959609	HEXQQUDKYGMLJX-DGZBYEBGSA-N	443.468	0.557	50	50	ICGA	
Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cc(Br)ccc2O)n(C)c1=O	5296706	SUODOZSJMMGRDV-KPSZGOFPSA-N	435.238	0.052	50	50	ICGA	
CCN(CC)Cc1c(C(=O)N/N=C(\C)c2ccc(O)c(OC)c2)nnn1-c1nonc1N	12411656	ZZFSNHNJDUTVNL-SRZZPIQSSA-N	443.468	0.943	50	50	ICGA	
Cn1c(=O)c2c(nc(NNC(=O)CCC(=O)O)n2C/C=C/c2ccccc2)n(C)c1=O	2332237354	LTIDFPNMXNTBKA-RMKNXTFCSA-N	426.433	0.455	50	50	ICGA	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)[C@](C)(O)CCl)CC(=C)[C@@H]1C[C@H](O)[C@](O)(CCl)[C@@H]21	253917816	NUVAJKJDTZTFLK-LHHHJGFYSA-N	435.300	0.913	50	50	ICGA	
O=C(NNC(=O)[C@@H]1[C@@H]2Cc3c(Br)cccc3[C@H]21)N[C@H]1CCS(=O)(=O)C1	1292038421	FNWSURNIRFXEQJ-UBVLEBKSSA-N	428.308	0.852	50	50	ICGA	
Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccc(Br)s2)n(C)c1=O	1475023	IHTQYTMZLWFFFT-YAXRCOADSA-N	425.268	0.408	50	50	ICGA	biogenic
CC(=O)NCC(=O)N1CCc2cc(C(=O)NNc3nc4ccccc4c(=O)n3C)ccc21	735658608	INXJZEAJBYZFHW-UHFFFAOYSA-N	434.456	0.716	50	50	ICGA	
C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1cc(I)ccc1O	8395939	YBJBCXQTQJIAEU-AWNIVKPZSA-N	431.150	0.697	50	50	ICGA	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)C(=O)NNC(=O)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2	13959607	HEXQQUDKYGMLJX-VYLMTAHTSA-N	443.468	0.557	50	50	ICGA	
CCOC(=O)C1=c2s/c(=C\c3cccnc3)c(=O)n2C(N)=C(C#N)[C@H]1c1cccnc1	8964940	GYVWTZJXOBENOB-VHEJECIDSA-N	431.477	0.691	50	50	ICGA	
CCOC(=O)C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](Br)[C@@H]1C(=O)OCC	102911357	AUBIILCHZPNGTG-WHIUSJLISA-N	437.218	0.469	50	50	ICGA	
CCOC(=O)C[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](Br)[C@@H]1C(=O)OCC	11582500	AUBIILCHZPNGTG-UKKREREHSA-N	437.218	0.469	50	50	ICGA	
CCS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)NCCc2ccc(OC)cc2)C1	13322362	ZJRRPMJVWZUERR-OAHLLOKOSA-N	428.580	0.795	50	50	ICGA	
CSc1nnc2c(C(=O)NNC(=O)[C@H]3CCS(=O)(=O)C3)ccc(C(F)(F)F)n12	1875259894	NCGYBCKARAWEDT-ZETCQYMHSA-N	437.425	0.666	50	50	ICGA	
C/C(=N\NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1cccc(Br)c1	5353960	SKKFAOOQVCLMNS-KEBDBYFISA-N	433.266	0.737	50	50	ICGA	
COc1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1Br	9076484	ZRZOTKIPAYUKIV-IFRROFPPSA-N	449.265	0.355	50	50	ICGA	
CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2ccc(B(O)O)c(C=O)c2)cc1	2325873376	FQBRQUJCVQIEBM-AWEZNQCLSA-N	432.307	0.700	50	50	ICGA	
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)COc2cccc(C)c2)c2ccccc21	252679162	ISUUHYZEJCICFK-UHFFFAOYSA-N	438.440	0.530	50	50	ICGA	
CCOC(=O)C1=C(C)N/C(=C/C(C#N)=C(\N)N2CCN(C(=O)N(CC)CC)CC2)C1=O	100432641	LQPKOFQHOVSXPW-DWDLIVHFSA-N	430.509	0.653	50	50	ICGA	
O=C(O)CN(CC(=O)O)C[C@H](Cc1ccc(N=C=S)cc1)N(CC(=O)O)CC(=O)O	25758669	VHMWJVAFPCGUTJ-AWEZNQCLSA-N	439.446	0.274	50	50	ICGA	
O=C(NNC(=O)[C@H]1[C@H]2c3cccc(Br)c3C[C@H]21)N[C@@H]1CCS(=O)(=O)C1	1292038411	FNWSURNIRFXEQJ-DQBQHTNRSA-N	428.308	0.852	50	50	ICGA	
CC(C)CNC(=O)C(=O)NNC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl	2862820	JMQXEKWWNGBGHZ-UHFFFAOYSA-N	439.321	0.534	50	50	ICGA	
COc1ccc(O)c(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)c1	4229705	FTLKXJOHGGZRSV-LPYMAVHISA-N	426.429	0.962	50	50	ICGA	
O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cc(Br)c(O)c(Br)c1	19897171	BLAMNZQRCARNNK-SYZQJQIISA-N	447.043	0.382	50	50	ICGA