smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H]([S@@](C)=O)[C@@H](O)[C@H](O)[C@H]2O)N(C)C1	306122685	XSLGFIQRVCXUEU-JFWWWVCSSA-N	440.990	-0.595	50	50	IBGA	
COc1ccc(CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@H]3[C@@H]3ON=C(C(=O)NN)[C@H]32)cc1OC	169302806	ZTKBTJUFYUKQLO-YVYJMOHHSA-N	428.445	-0.142	50	50	IBGA	
OB(O)c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(B(O)O)cc4)cc3)cc2)cc1	169995749	LCDUXZDMVHVZBP-UHFFFAOYSA-N	426.090	-0.615	50	50	IBGA	
C/C(N)=C(\C#N)C(=O)COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	229659207	OQYLIESPWVBLJS-NYKUVOBASA-N	438.418	-0.413	50	50	IBGA	
COc1cc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1OC(C)=O	1475035	ACQVPVJIGTUPJK-ODCIPOBUSA-N	428.405	-0.482	50	50	IBGA	biogenic
COc1c(C)cnc(Cn2cnc(=NC(=O)C(=O)NN=c3nc4ccccn4[nH]3)[nH]2)c1C	1875264252	AFSYZMXMECUQBI-UHFFFAOYSA-N	436.436	-0.685	50	50	IBGA	
COc1cc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O	1748426	NVOLSHPHSHQTAA-UBKPWBPPSA-N	427.215	-0.113	50	50	IBGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	1299502	QMPYKTITCMLIFZ-ODCIPOBUSA-N	430.421	-0.390	50	50	IBGA	
C[C@H](SCCO)C(=O)NN(C)c1nc(N2CCOCC2)nc(N2CCOCC2)n1	12364840	HQKZVBBMTBRFPU-ZDUSSCGKSA-N	427.531	-0.874	50	50	IBGA	
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C[C@@H]3[C@@H]3C(C(=O)NN)=NO[C@@H]23)cc1OC	169302799	ZTKBTJUFYUKQLO-VPEFNSJXSA-N	428.445	-0.142	50	50	IBGA	
NNC(=O)COc1ccccc1OCCOCCOc1ccccc1OCC(=O)NN	15724455	JOZSFBCEQJUFCA-UHFFFAOYSA-N	434.449	-0.102	50	50	IBGA	
COc1ccc(C(=O)NNC(=O)COCC(=O)NNC(=O)c2ccc(OC)cc2)cc1	100329332	MSVMMABVJMIWKN-UHFFFAOYSA-N	430.417	-0.057	50	50	IBGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Nc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O	1748483	DTYJMEVUODXXAK-DIRLJCSBSA-N	427.215	-0.114	50	50	IBGA	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H]([S@](C)=O)[C@H](O)[C@H](O)[C@H]2O)N(C)C1	256072862	XSLGFIQRVCXUEU-AWBUMJQTSA-N	440.990	-0.595	50	50	IBGA	
COc1ccc(CCN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2C(C(=O)NN)=NO[C@@H]42)cc1OC	169302801	ZTKBTJUFYUKQLO-WMGTXGPZSA-N	428.445	-0.142	50	50	IBGA	
Cc1ccc(S(=O)(=O)NNC(=O)C(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1	1877616	IYLWXUGKAYNPIB-UHFFFAOYSA-N	426.476	-0.377	50	50	IBGA	
COc1cc(/C=N/NC(=O)[C@H](C)Nc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O	1748478	DTYJMEVUODXXAK-KAVDGFDGSA-N	427.215	-0.114	50	50	IBGA	
COc1cc(OC)c(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(OC)c1	1247277	FLDMJJQUNNMOKO-ODCIPOBUSA-N	430.421	-0.390	50	50	IBGA	
Nc1nonc1C(=O)N/N=C/c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1	6444457	XYSZHSFJBPJWBK-RGVLZGJSSA-N	446.424	-0.003	50	50	IBGA	
COc1ccc(CCN2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]5ON=C(C(=O)NN)[C@H]54)[C@H]3C2=O)cc1OC	169302803	ZTKBTJUFYUKQLO-QQIDJKIMSA-N	428.445	-0.142	50	50	IBGA	
O=C(CCl)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	100008599	BPWFCYSNJLMFRO-UHFFFAOYSA-N	438.861	-0.595	50	50	IBGA	
CCOC(=O)NNC(=O)[C@H]1CCCN1CC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O	253415681	BVRWAFAARHUGCZ-FWHMADFJSA-N	438.485	-0.240	50	50	IBGA	
CCOC(=O)NNC(=O)[C@@H]1CCCN1CC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O	253415682	BVRWAFAARHUGCZ-MLZJXEJWSA-N	438.485	-0.240	50	50	IBGA	
C[C@@H](SCCO)C(=O)NN(C)c1nc(N2CCOCC2)nc(N2CCOCC2)n1	12364841	HQKZVBBMTBRFPU-CYBMUJFWSA-N	427.531	-0.874	50	50	IBGA	
CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)NNc2ncnc(N)c2[N+](=O)[O-])cc1	9391675	LRIOZRRSWMWCFF-UHFFFAOYSA-N	438.426	-0.910	50	50	IBGA	
Cn1ncc2c(O)nc(=NNC(=O)c3cc(S(N)(=O)=O)c(Br)s3)[nH]c21	1875258173	SACGLMQQXLSLJX-UHFFFAOYSA-N	448.284	-0.281	50	50	IBGA	
C/C(N)=C(\C#N)C(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	229659199	OQYLIESPWVBLJS-MVNDSONQSA-N	438.418	-0.413	50	50	IBGA	
COc1cc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC	1293636	LYVKYSUJTAKKAL-ODCIPOBUSA-N	430.421	-0.390	50	50	IBGA	
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H]([S@](C)=O)[C@@H](O)[C@H](O)[C@H]2O)N(C)C1	299872195	XSLGFIQRVCXUEU-LRACCDIRSA-N	440.990	-0.595	50	50	IBGA	
OB(O)c1ccc(-c2cc(-c3ccc(B(O)O)cc3)cc(-c3ccc(B(O)O)cc3)c2)cc1	199813285	AKXLLRRTTCMCOZ-UHFFFAOYSA-N	437.862	-0.273	50	50	IBGA	
COc1ccc(CCN2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]5ON=C(C(=O)NN)[C@@H]45)[C@H]3C2=O)cc1OC	252428365	ZTKBTJUFYUKQLO-YKQXGFPVSA-N	428.445	-0.142	50	50	IBGA	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1)c1ccccc1O	13711829	MTHKSROUAKSQOU-RGVLZGJSSA-N	427.425	-0.076	50	50	IBGA	
COc1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(OC)c1OC	1261418	NNDDAJQUYLISPP-ODCIPOBUSA-N	430.421	-0.390	50	50	IBGA	
COc1ccc(CCN2C(=O)[C@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2ON=C(C(=O)NN)[C@@H]42)cc1OC	252428364	ZTKBTJUFYUKQLO-PYFDZZTRSA-N	428.445	-0.142	50	50	IBGA