smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(Cn1cnc2sc3c(c2c1=O)CCCCC3)Nc1ccccc1Cc1ccccc1	216782579	QBPRMIAUKVFVCD-UHFFFAOYSA-N	443.572	4.956	70	50	IJIA	
O=C1C[C@@H](c2cc3ccccc3[nH]c2=O)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1	218034343	SZNDUFSYNUEIDO-KRWDZBQOSA-N	429.472	4.637	70	50	IJIA	biogenic
O=C(Nc1ccc2c(c1)CCN2C(=O)c1cccnc1)c1ccc2[nH]c3c(c2c1)CCCC3	217188378	XARVNRWBKXRQKI-UHFFFAOYSA-N	436.515	4.897	70	50	IJIA	
COCc1n[nH]c(-c2ccc(NC(=O)C[C@@H](Cn3cccc3)c3ccc(Cl)cc3)cc2)n1	218354616	YBANSRSRKDVMGT-IBGZPJMESA-N	449.942	4.886	70	50	IJIA	
COc1ccc(C2(C(=O)N[C@@H](CC(C)C)c3nc4ccccc4n3C)CCOCC2)cc1	217803163	KSRVLMZZTLCKSX-QFIPXVFZSA-N	435.568	4.534	70	50	IJIA	biogenic
COc1ccc2c(ccn2CCC(=O)N[C@@H](CCSC)c2nc3ccccc3n2C)c1	218059590	MKZYXZSVUWGMKY-FQEVSTJZSA-N	436.581	4.537	70	50	IJIA	biogenic
CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCCC[C@H]3c3cccnc3)c12	218045547	BZRZIPSBDSPSQE-NRFANRHFSA-N	434.536	4.972	70	50	IJIA	biogenic
COCCn1cc(CCC(=O)N[C@H](c2nc3ccccc3n2C)C(C)C)c2ccccc21	218484905	XONKUXKFBQFKIA-VWLOTQADSA-N	432.568	4.621	70	50	IJIA	
O=C1C[C@H](c2cc3ccccc3[nH]c2=O)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1	218034424	SZNDUFSYNUEIDO-QGZVFWFLSA-N	429.472	4.637	70	50	IJIA	biogenic
Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)C2CCCCC2)o1	217760808	VONFYKGRXWPNMK-FQEVSTJZSA-N	434.536	4.774	70	50	IJIA	biogenic
S=C1OC(c2ccco2)=NC1=P(c1ccccc1)(c1ccccc1)c1ccccc1	97949553	BYNQLJJDLFKXNW-UHFFFAOYSA-N	427.465	4.508	70	50	IJIA	
COCc1n[nH]c(-c2cccc(NC(=O)C[C@@H](Cn3cccc3)c3ccc(Cl)cc3)c2)n1	218403917	XUNLPCCABRAOPK-IBGZPJMESA-N	449.942	4.886	70	50	IJIA	
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](C2CCCCC2)CC(=O)O4)cc1O	217736728	RHAAQTMJLWIPIA-HNNXBMFYSA-N	436.460	4.853	70	50	IJIA	biogenic
Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1ccccc1OCC(C)C)CC(=O)O2	218076762	QMAWWVBDVQFQHV-QFIPXVFZSA-N	447.531	4.581	70	50	IJIA	biogenic
Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)C2CCCCC2)o1	217760718	VONFYKGRXWPNMK-HXUWFJFHSA-N	434.536	4.774	70	50	IJIA	biogenic
COc1ccccc1-c1nc(NC(=O)C[C@H](Cn2cccc2)c2ccc(Cl)cc2)n[nH]1	218218202	OVPQSEVZMLDSAL-QGZVFWFLSA-N	435.915	4.748	70	50	IJIA	
O=C(CC1(n2cccc2)CCOCC1)Nc1ccc2[nH]c(CCc3ccccc3)nc2c1	218230449	PSZYNGHPHZXANT-UHFFFAOYSA-N	428.536	4.684	70	50	IJIA	
CC(C)CCNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12	217717952	OZSXFBOVAZJDME-DEOSSOPVSA-N	433.552	4.524	70	50	IJIA	biogenic
COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc(-c2nc3ccccc3s2)c(O)c1	218306644	UXSPVSMAAIEKMJ-NRFANRHFSA-N	434.473	4.967	70	50	IJIA	
COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc(-c2nc3ccccc3s2)c(O)c1	218306686	UXSPVSMAAIEKMJ-OAQYLSRUSA-N	434.473	4.967	70	50	IJIA	
COc1cc([C@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)ccc1OCCc1ccccc1	217727822	OOXWCYAUINNWEU-HXUWFJFHSA-N	432.472	4.666	70	50	IJIA	biogenic
CC(=O)Nc1cccc2c1ccn2CC(=O)NCCC(c1ccccc1)c1ccccc1	218257452	XTUSNBMQFVGYFH-UHFFFAOYSA-N	425.532	4.938	70	50	IJIA	
COc1ccc(-c2coc3ccc(OCC(=O)N4CCn5c4nc4ccccc45)cc23)cc1	217711167	GJXOLIHSBBXTDQ-UHFFFAOYSA-N	439.471	4.884	70	50	IJIA	biogenic
Cn1cc(CCCC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@@H]32)c2ccccc21	218087468	BBBCUVRVWQGBDA-UNVADFLRSA-N	431.624	4.923	70	50	IJIA	biogenic
S=C1OC(c2ccccc2)=NC1=P(c1ccccc1)(c1ccccc1)c1ccccc1	106423934	ZKPAZGUEMFQKBX-UHFFFAOYSA-N	437.504	4.915	70	50	IJIA	
Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1ccccc1OCC(C)C)CC(=O)O2	218076833	QMAWWVBDVQFQHV-JOCHJYFZSA-N	447.531	4.581	70	50	IJIA	biogenic
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1ccc(-c3ccccc3)o1)CC(=O)O2	217974042	CEXMPXLMHXDUME-HNNXBMFYSA-N	430.412	4.711	70	50	IJIA	biogenic
O=C(Nc1nc(-c2cccnc2)cs1)C1CN(C(c2ccccc2)c2ccccc2)C1	218307909	VKGXZLFYGOZXDQ-UHFFFAOYSA-N	426.545	4.865	70	50	IJIA	
CC(C)C[C@H](NC(=O)CCCCCn1cnc2ccccc2c1=O)c1nc2ccccc2[nH]1	218145625	KFBRZDLATKYAAU-QHCPKHFHSA-N	445.567	4.737	70	50	IJIA	
COCc1n[nH]c(-c2cccc(NC(=O)C[C@H](Cn3cccc3)c3ccc(Cl)cc3)c2)n1	218403836	XUNLPCCABRAOPK-LJQANCHMSA-N	449.942	4.886	70	50	IJIA	
COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc(OC)c1O	218072450	GVAUOTKBEYFKDS-INIZCTEOSA-N	438.476	4.519	70	50	IJIA	biogenic
CC(C)[C@H](NC(=O)CCCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C	218300063	XECAHUFWKFRNQZ-DEOSSOPVSA-N	445.567	4.621	70	50	IJIA	
COc1ccc(OCC(=O)Nc2cc(C(=O)c3cc4cccnc4s3)ccc2OC)cc1	218192179	ZRTBTSSFCOGRDW-UHFFFAOYSA-N	448.500	4.562	70	50	IJIA	
O=S(=O)(F)C1CCN(c2nc(-c3cccc(C(F)(F)F)c3)c3ccccc3n2)CC1	1776003463	RBKAKULMBYSFSB-UHFFFAOYSA-N	439.434	4.584	70	50	IJIA	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1cccc3c1ccn3C)C(=O)OC2	217869148	RXTQEANOVWWOJC-OVCLIPMQSA-N	448.519	4.779	70	50	IJIA	biogenic
CC1=NN(c2ccccc2)C(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	100911554	DQWAUXVGPSVZCJ-UHFFFAOYSA-N	434.479	4.576	70	50	IJIA	
COc1ccc(CCOc2ccc([C@@H]3CC(=O)Oc4c3c(=O)oc3ccccc43)cc2)cc1	217616847	KDHFQDJZTPUQBB-QFIPXVFZSA-N	442.467	4.864	70	50	IJIA	biogenic
O=C1C[C@H](c2coc3ccccc3c2=O)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1	217985192	JGLTVONHYUYORL-QGZVFWFLSA-N	430.456	4.902	70	50	IJIA	biogenic
COc1ccc(CCOc2ccc([C@H]3CC(=O)Oc4c3c(=O)oc3ccccc43)cc2)cc1	217616914	KDHFQDJZTPUQBB-JOCHJYFZSA-N	442.467	4.864	70	50	IJIA	biogenic
COc1ccccc1-c1nc(NC(=O)C[C@@H](Cn2cccc2)c2ccc(Cl)cc2)n[nH]1	218218305	OVPQSEVZMLDSAL-KRWDZBQOSA-N	435.915	4.748	70	50	IJIA	
CC(C)CCNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12	217717868	OZSXFBOVAZJDME-XMMPIXPASA-N	433.552	4.524	70	50	IJIA	biogenic
COc1cc([C@@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)ccc1OCCc1ccccc1	217727726	OOXWCYAUINNWEU-FQEVSTJZSA-N	432.472	4.666	70	50	IJIA	biogenic
Cc1nc2sc([C@@H](c3ccc(Br)s3)N3CCCCCC3)c(O)n2n1	218440056	CJKOISSZUJSIDP-CYBMUJFWSA-N	427.393	4.594	70	50	IJIA	
CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1ccc(-c3ccccc3)o1)CC(=O)O2	217974133	CEXMPXLMHXDUME-OAHLLOKOSA-N	430.412	4.711	70	50	IJIA	biogenic
Cc1nc2sc([C@H](c3ccc(Br)s3)N3CCCCCC3)c(O)n2n1	218440143	CJKOISSZUJSIDP-ZDUSSCGKSA-N	427.393	4.594	70	50	IJIA	
COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)cc(OC)c1O	218072524	GVAUOTKBEYFKDS-MRXNPFEDSA-N	438.476	4.519	70	50	IJIA	biogenic
O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1	217985126	JGLTVONHYUYORL-KRWDZBQOSA-N	430.456	4.902	70	50	IJIA	biogenic
Cc1ccc(S(=O)(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100290956	UDJLRPGUUHGFBI-UHFFFAOYSA-N	430.509	4.523	70	50	IJIA	
Cn1cc(CCCC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@H]32)c2ccccc21	218087382	BBBCUVRVWQGBDA-BITIWQMHSA-N	431.624	4.923	70	50	IJIA	biogenic
COCc1n[nH]c(-c2ccc(NC(=O)C[C@H](Cn3cccc3)c3ccc(Cl)cc3)cc2)n1	218354551	YBANSRSRKDVMGT-LJQANCHMSA-N	449.942	4.886	70	50	IJIA	
COc1ccc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)c2ccccc12	218111865	HBAKUPPRJKAWMF-KRWDZBQOSA-N	444.439	4.612	70	50	IJIA	biogenic
COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](CC(C)C)c1nc2ccccc2[nH]1	217934534	JBMNRMBHYBLKAK-NRFANRHFSA-N	447.535	4.823	70	50	IJIA	biogenic
O=C(Nc1nc(-c2ccccn2)cs1)C1CN(C(c2ccccc2)c2ccccc2)C1	218288860	WAUHLVIIEMNNGV-UHFFFAOYSA-N	426.545	4.865	70	50	IJIA	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1cccc3[nH]ccc13)C(=O)OC2	217771939	XCLVTKOECOQCMY-VGOFMYFVSA-N	434.492	4.769	70	50	IJIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](C2CCCCC2)CC(=O)O4)cc1O	217736637	RHAAQTMJLWIPIA-OAHLLOKOSA-N	436.460	4.853	70	50	IJIA	biogenic
COc1ccc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)c2ccccc12	218111948	HBAKUPPRJKAWMF-QGZVFWFLSA-N	444.439	4.612	70	50	IJIA	biogenic