smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(Nc2cnc(Br)cn2)c([N+](=O)[O-])c1	40435095	FLHMOSAAOLXLHT-UHFFFAOYSA-N	325.122	2.900	5	30	EFBC	
O=C(NC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccccc1	87269	LWNJCZOVNFWEKR-UHFFFAOYSA-N	339.395	2.989	5	30	EFBC	
O=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C/c1cccc([N+](=O)[O-])c1	2025177	DRLDSWKCFFOIOA-RIYZIHGNSA-N	339.263	2.848	5	30	EFBC	
O=[N+]([O-])c1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)cc1	123017	NFLNLYJUGGORGD-UHFFFAOYSA-N	346.286	2.983	5	30	EFBC	
CC(=O)N(C[C@@H]1CCc2c(ccc(C)c2[N+](=O)[O-])N1C(C)=O)C(C)C	6071463	DBLZDMNSPRGMCP-HNNXBMFYSA-N	347.415	2.828	5	30	EFBC	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1	67096	LEKJMNNPWNFPBA-NSHDSACASA-N	325.324	2.972	5	30	EFBC	
O=C(NC(=S)Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])o1	118605	RVFTXZSXXCSNQQ-UHFFFAOYSA-N	325.733	2.968	5	30	EFBC	
CCOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1-n1cccc1	79043	URZLSMZVGGHSQY-UHFFFAOYSA-N	326.312	2.748	5	30	EFBC	
CCOC(=O)C1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1	4336155	KWOKFUKPYWRMTQ-UHFFFAOYSA-N	337.401	2.567	5	30	EFBC	
CC1=CC(C)(C)NC(=S)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	33506613	FWWYONOMBQNHDI-UHFFFAOYSA-N	337.361	2.702	5	30	EFBC	
O=C(COc1ccc([N+](=O)[O-])cc1Br)N1CCCCC1	77939880	PNQTZSPKEFEJMY-UHFFFAOYSA-N	343.177	2.749	5	30	EFBC	
CN(C)C(=O)Oc1ccnc(SCc2ccc([N+](=O)[O-])cc2)n1	164709	VGKNHRYVODLDDL-UHFFFAOYSA-N	334.357	2.738	5	30	EFBC	
C[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCC1	1399	VQBOTFUMIIUSAV-UHFFFAOYSA-N	340.443	2.706	5	30	EFBC	in-man
Cn1c(SC(=O)Cc2cccc([N+](=O)[O-])c2)nnc1C(F)(F)F	3046463	ZZQYNKWIIONYFK-UHFFFAOYSA-N	346.290	2.604	5	30	EFBC	
Cc1nn(C)c(C(=O)Sc2ccc(C(F)(F)F)cn2)c1[N+](=O)[O-]	123217	HTJFZVGGMMDZBQ-UHFFFAOYSA-N	346.290	2.983	5	30	EFBC	
O=C(c1cc2ccccc2oc1=O)N1CCc2cc([N+](=O)[O-])ccc21	4335999	FMWCDHCDQKWJAS-UHFFFAOYSA-N	336.303	2.904	5	30	EFBC	
Nc1nc(Sc2cc(-n3cccc3)c(Cl)cc2[N+](=O)[O-])n[nH]1	83599	BOVTVNWNYFQVMI-UHFFFAOYSA-N	336.764	2.890	5	30	EFBC	
CC(=O)N(C[C@H]1CCc2c(ccc(C)c2[N+](=O)[O-])N1C(C)=O)C(C)C	6071462	DBLZDMNSPRGMCP-OAHLLOKOSA-N	347.415	2.828	5	30	EFBC	
C[N@@+]12CC[C@@]34c5ccccc5N5CC[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	256437148	BZGWGKMQVJRSHS-CBJREMCTSA-N	335.471	2.711	5	30	EFBC	
COc1ccc([C@@H](Sc2ccccc2[N+](=O)[O-])[C@@H](O)C(=O)O)cc1	22011516	MAZQSTHKJABVOC-HUUCEWRRSA-N	349.364	2.882	5	30	EFBC	
NS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1	90616	VSSRVOXJVWKIRM-UHFFFAOYSA-N	328.733	2.688	5	30	EFBC	
CC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	66254	KXXJJIDQNUGZTC-UHFFFAOYSA-N	349.387	2.678	5	30	EFBC	
O=C(O[C@@H]1CSc2nc3ccccc3n2C1)c1ccc([N+](=O)[O-])o1	115717	RAAQJVMNSFJGLY-VIFPVBQESA-N	345.336	2.869	5	30	EFBC	
O=C(NCc1cccc(Cl)c1)NC(=O)c1csc([N+](=O)[O-])c1	143217	CHNHKQQPKRYXDC-UHFFFAOYSA-N	339.760	2.949	5	30	EFBC	
COC(=O)C(C)(C)N(C)c1ccc(Br)cc1[N+](=O)[O-]	98209977	OWMZHFHPFZWBKN-UHFFFAOYSA-N	331.166	2.745	5	30	EFBC	
COc1ccc([C@H](Sc2ccccc2[N+](=O)[O-])[C@H](O)C(=O)O)cc1	22011531	MAZQSTHKJABVOC-GJZGRUSLSA-N	349.364	2.882	5	30	EFBC	
O=C(Cc1c(O)c2ccccc2oc1=O)c1ccc([N+](=O)[O-])cc1	117924	ZCBMSOMVLRQDGS-UHFFFAOYSA-N	325.276	2.832	5	30	EFBC	
O=C(O)[C@@H](Cc1c[nH]c2ccccc12)Nc1ncccc1[N+](=O)[O-]	17729140	NSZFRCBGVBRVRS-CYBMUJFWSA-N	326.312	2.579	5	30	EFBC	
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1	1887	DMXLLYHBWUOZCZ-UHFFFAOYSA-N	340.443	2.705	5	30	EFBC	in-man
COc1ccc(N2C(=O)C[C@@H](c3ccc([N+](=O)[O-])cc3)C2=O)cc1	102275	YNWLJOOESIISDI-HNNXBMFYSA-N	326.308	2.651	5	30	EFBC	
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1Cc1ccncc1	4347891	OPLBKTZGXGRXIB-UHFFFAOYSA-N	333.303	2.939	5	30	EFBC	
COc1cc([N+](=O)[O-])c(Nc2ccccn2)cc1N1CCOCC1	4347797	YJAPDJWGXUSQPF-UHFFFAOYSA-N	330.344	2.579	5	30	EFBC	
O=C(Nc1ccccc1)N1CCCN(c2ncccc2[N+](=O)[O-])CC1	20405954	YSBGSLFQBQQCKB-UHFFFAOYSA-N	341.371	2.734	5	30	EFBC	
CCCc1c(C)nc(SCC(=O)c2cccc([N+](=O)[O-])c2)[nH]c1=O	13467678	IXIWZBXETUGARH-UHFFFAOYSA-N	347.396	2.914	5	30	EFBC	
COc1ccc([C@H](Sc2ccccc2[N+](=O)[O-])[C@@H](O)C(=O)O)cc1	22011521	MAZQSTHKJABVOC-CABCVRRESA-N	349.364	2.882	5	30	EFBC	
O=[N+]([O-])c1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1	71261354	FJWKTOUIHYOUKL-UHFFFAOYSA-N	329.360	2.603	5	30	EFBC	
Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])n1	6500226	RXWRLNWGSVBGGB-UHFFFAOYSA-N	328.733	2.719	5	30	EFBC	
COc1ccc([C@@H](Sc2ccccc2[N+](=O)[O-])[C@H](O)C(=O)O)cc1	22011527	MAZQSTHKJABVOC-LSDHHAIUSA-N	349.364	2.882	5	30	EFBC	
C#Cc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1	101087	PRQAHJUHECKPDQ-UHFFFAOYSA-N	325.349	2.703	5	30	EFBC	
CCCN(CCO)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]	5139156	BXCXWQRPMVCUKU-UHFFFAOYSA-N	337.254	2.731	5	30	EFBC	
O=C(c1ccc(Cl)cc1)N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O	99398	UVTRFYVAOGSGBD-UHFFFAOYSA-N	330.683	2.685	5	30	EFBC	
O=C(O)[C@H](Cc1c[nH]c2ccccc12)NCc1ccc([N+](=O)[O-])cc1	158646	UBSSGFFBXCBBHZ-KRWDZBQOSA-N	339.351	2.862	5	30	EFBC	
O=C(Nc1ccccc1)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1	19834473	VWCNAKKFNQJUGT-UHFFFAOYSA-N	341.371	2.734	5	30	EFBC	
O=C(NCc1ccccc1Cl)NC(=O)c1csc([N+](=O)[O-])c1	143223	YTNWPZIUUFQCHV-UHFFFAOYSA-N	339.760	2.949	5	30	EFBC	
COC(=O)c1c(OC)ccc2oc3cccc(OC(C)=O)c3c(=O)c12	15119055	JHWFDPDPTSCZRT-UHFFFAOYSA-N	342.303	2.667	5	30	EFBC	biogenic
COc1cc(OC)c2c(=O)c3cc4c(cc3oc2c1OC)OCO4	14649003	HRJCARRDFOYXQP-UHFFFAOYSA-N	330.292	2.701	5	30	EFBC	biogenic
O=C(Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1)c1ccc(Cl)cc1	90090	UQXWMMSWYKSTSQ-UHFFFAOYSA-N	343.730	2.785	5	30	EFBC	
O=C1CCN(Cc2ccc3oc4cccc5c(=O)[nH]nc(c3c2)c45)CC1	38238059	IOKIRBHBKCBKDH-UHFFFAOYSA-N	347.374	2.987	5	30	EFBC	
O=C(O[C@H]1CSc2nc3ccccc3n2C1)c1ccc([N+](=O)[O-])o1	115711	RAAQJVMNSFJGLY-SECBINFHSA-N	345.336	2.869	5	30	EFBC	
C[N@+]12CC[C@@]34c5ccccc5N5CC[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	256437157	BZGWGKMQVJRSHS-PYQANKMPSA-N	335.471	2.711	5	30	EFBC	
CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-]	4344112	CUKLMWVYLVDGJT-UHFFFAOYSA-N	349.368	2.662	5	30	EFBC	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1	67099	LEKJMNNPWNFPBA-LLVKDONJSA-N	325.324	2.972	5	30	EFBC	
COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1[N+](=O)[O-]	205639661	MKPCYUMNEHNKPH-DLBZAZTESA-N	340.379	2.983	5	30	EFBC	
Cc1onc(-c2ccccc2)c1C(=O)Cn1cc([N+](=O)[O-])nc1C	151290	BLUPWCWFDDXXCP-UHFFFAOYSA-N	326.312	2.946	5	30	EFBC	
COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1[N+](=O)[O-]	220912608	MKPCYUMNEHNKPH-IAGOWNOFSA-N	340.379	2.983	5	30	EFBC	
O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc([N+](=O)[O-])cc1	158651	UBSSGFFBXCBBHZ-QGZVFWFLSA-N	339.351	2.862	5	30	EFBC	
O=C(NC(=S)NCc1cccs1)c1csc([N+](=O)[O-])c1	4323505	IFEVVKIAPHYOSQ-UHFFFAOYSA-N	327.412	2.522	5	30	EFBC	
COc1ccc(N2C(=O)C[C@H](c3ccc([N+](=O)[O-])cc3)C2=O)cc1	100393923	YNWLJOOESIISDI-OAHLLOKOSA-N	326.308	2.651	5	30	EFBC	
O=C(NCCOC(=O)c1ccc([N+](=O)[O-])cc1)OCc1ccccc1	2384187	FOWQACOHHLSFGW-UHFFFAOYSA-N	344.323	2.678	5	30	EFBC	
CCOC(=O)c1cc(=O)c2cc(Br)cc([N+](=O)[O-])c2o1	139107082	YYOJELXHNYZRCZ-UHFFFAOYSA-N	342.101	2.640	5	30	EFBC	
O=C(OC[C@@H]1O[C@H]1COCc1ccccc1)c1ccc([N+](=O)[O-])cc1	4521208	XBAOYRZETQXAAE-IRXDYDNUSA-N	343.335	2.736	5	30	EFBC	
COc1ccc(OC)c2c1c(=O)c1ccccc1n2CCN(C)C	33639462	CERRTOVBHOLSLM-UHFFFAOYSA-N	326.396	2.734	5	30	EFBC	
O=C(O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1	92140	DSDQINSEXWXTEC-UHFFFAOYSA-N	341.728	2.779	5	30	EFBC	
CCC(=O)N1[C@H]2CC[C@H]1CN(C/C=C/c1cccc([N+](=O)[O-])c1)C2	101193824	WPKXQUCVSYGYFP-XQTSXYSPSA-N	329.400	2.693	5	30	EFBC