smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCN1C(=O)/C(=C2\SC(=S)N(c3cccc(S(=O)(=O)O)c3)N2C)SC1=S	38611128	QKFCSIHRGILQHO-ZRDIBKRKSA-N	447.610	2.668	10	30	IFCC	
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)SC(=S)N1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	2265276340	XTFAYFGKFZCSCB-GVARAGBVSA-N	427.463	2.518	10	30	IFCC	
COc1ccc(NC(=O)[C@H](/N=N/c2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])C(C)=O)cc1	111492880	NZTZJMJSSOVLNT-ZBBYCGENSA-N	436.402	2.530	10	30	IFCC	
Cc1cc2c(c(O)c1C(=O)O)-c1c(cc3c(c1O)C(=O)c1cc(O)cc(O)c1C3=O)C[C@@H]2O	13896360	SZJZDCLDKZECMR-ZDUSSCGKSA-N	448.383	2.548	10	30	IFCC	biogenic
COC(=O)c1cc2nc3c(C(=O)NCCN(C)C)c(O)c4ccccc4c3nc2cc1OC	31416661	DGSXFRJEHFETBL-UHFFFAOYSA-N	448.479	2.728	10	30	IFCC	
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1cc(C)cc([N+](=O)[O-])c1O	100051036	UIJUXOCLYPFXDN-MJWGMMHASA-N	433.402	2.731	10	30	IFCC	
COc1ccc(S(=O)(=O)Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1	31317838	FAYSAYVCKNLINZ-UHFFFAOYSA-N	425.418	2.526	10	30	IFCC	
Nc1c(S(=O)(=O)O)cc(Nc2cccc(C(=O)O)c2)c2c1C(=O)c1ccccc1C2=O	13509468	DNGXTKJLUVIIRF-UHFFFAOYSA-N	438.417	2.733	10	30	IFCC	
CN(C)Cc1cc(Cc2cc(CN(C)C)cc(CN(C)C)c2O)c(O)c(CN(C)C)c1	5965029	AVNDZZHKCFPIKB-UHFFFAOYSA-N	428.621	2.935	10	30	IFCC	
Nc1c(Br)cc(O)c2c1C(=O)c1c(O)cc(Br)c(N)c1C2=O	31474904	GKAYGVLBCJAHOE-UHFFFAOYSA-N	428.036	2.563	10	30	IFCC	
Nc1ccc(O)c2c1C(=O)c1c(O)c(Br)c(Br)c(N)c1C2=O	31474920	SPVORLXNUCZWOC-UHFFFAOYSA-N	428.036	2.563	10	30	IFCC	
O=C(O[C@@H]1Cc2ccc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1	14642567	WIEMUOLZHSVGFK-NQIIRXRSSA-N	442.376	2.528	10	30	IFCC	biogenic
Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2N)cc1	111897569	BSFBAYPKFNQEEM-FMQUCBEESA-N	438.443	2.619	10	30	IFCC	
COc1ccc(NC(=O)[C@@H](/N=N/c2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])C(C)=O)cc1	111492874	NZTZJMJSSOVLNT-QBNCKDSPSA-N	436.402	2.530	10	30	IFCC	
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)SC(=S)N1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	2265276342	XTFAYFGKFZCSCB-UOVKNHIHSA-N	427.463	2.518	10	30	IFCC	
O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3ccccn3)c(S(=O)(=O)O)cc2c1	20232676	MJTZJDRAIFALLM-ISLYRVAYSA-N	425.400	2.555	10	30	IFCC	
Nc1ccc(/N=N/c2cc3c(O)cc(S(=O)(=O)O)cc3cc2S(=O)(=O)O)c(N)c1	38810796	HZRDWWGSMCSEQL-FMQUCBEESA-N	438.443	2.619	10	30	IFCC	
Cc1cc2c(c(O)c1C(=O)O)-c1c(cc3c(c1O)C(=O)c1cc(O)cc(O)c1C3=O)C[C@H]2O	3805150	SZJZDCLDKZECMR-CYBMUJFWSA-N	448.383	2.548	10	30	IFCC	biogenic
CCOC(=O)C=C(NC(=O)NC1CCCCC1)N1CCN(c2ccc(OC)cc2)CC1	2265276152	AMLBZKLECZTCKX-UHFFFAOYSA-N	430.549	2.854	10	30	IFCC	
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@@H]1/N=N/c1cc(C)cc([N+](=O)[O-])c1O	100051034	UIJUXOCLYPFXDN-AMGRQBIBSA-N	433.402	2.731	10	30	IFCC	
O=S(=O)(O)c1cc(/N=N/c2ccc(S(=O)(=O)CCO)cc2)c2ccccc2c1O	25782254	CTJBMANTLWZQQB-FMQUCBEESA-N	436.467	2.974	10	30	IFCC	
Nc1ccc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c(O)c1	38648215	SUUMRHVISRENDM-VHEBQXMUSA-N	439.427	2.742	10	30	IFCC	
CCOc1ccc(S(=O)(=O)Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1	31317834	JNVVHAUTUNBSEZ-UHFFFAOYSA-N	439.445	2.916	10	30	IFCC	
Nc1c(Br)cc(O)c2c1C(=O)c1c(N)c(Br)cc(O)c1C2=O	31350846	FNLWDOVWRPOCBS-UHFFFAOYSA-N	428.036	2.563	10	30	IFCC	
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)SC(=S)N1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	2265276341	XTFAYFGKFZCSCB-LWWSYDQCSA-N	427.463	2.518	10	30	IFCC