smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)n2c1	218581091	CATACUWCQVCMQK-AWEZNQCLSA-N	303.793	2.417	70	1	DEIF	
O=C(Cc1ccccc1)c1ccn(-c2ccc3c(c2)B(O)OC3)c1	221695146	SIKXPICSYHPXNS-UHFFFAOYSA-N	317.153	2.120	70	1	DEIF	
O=S(=O)(F)Oc1ccccc1[C@H]1NCCc2ccc(O)cc21	963344129	ZADVLLGQZQPDOH-OAHLLOKOSA-N	323.345	2.220	70	1	DEIF	
NC1=N[C@@]2(COC1)c1cc(Br)ccc1OCC21CC1	218394282	VDIQADCRFALOMC-AWEZNQCLSA-N	323.190	2.204	70	1	DEIF	
O=C(Nc1ccc2c(c1)B(O)OC2)c1ccc(C(F)(F)F)cc1	198037028	DIYHHCDBZALXPB-UHFFFAOYSA-N	321.063	2.175	70	1	DEIF	
[N-]=[N+]=NC(=O)Cc1cc(Br)c(O)c([N+](=O)[O-])c1	87528573	CJAGGPDXKHFBPI-UHFFFAOYSA-N	301.056	2.442	70	1	DEIF	in-vitro
O=C(O)c1cc([N+](=O)[O-])c(CBr)c([N+](=O)[O-])c1	143489658	SGDRAPLKMCGMDU-UHFFFAOYSA-N	305.040	2.096	70	1	DEIF	biogenic
O=S(=O)(F)c1ccc(Cl)c(-c2nc3cncnc3[nH]2)c1	587179972	CGMULPPFSABIOW-UHFFFAOYSA-N	312.713	2.332	70	1	DEIF	
Cc1cc(-c2nc3cnc(N)cc3[nH]2)ccc1S(=O)(=O)Cl	586926913	BHOUPCSXGOZKJG-UHFFFAOYSA-N	322.777	2.443	70	1	DEIF	
NC1=N[C@@]2(CO1)c1cc(Br)ccc1OCC21CC1	218001878	PRFPBWPICIUVRO-ZDUSSCGKSA-N	309.163	2.162	70	1	DEIF	
Cc1ccccc1C(=O)c1ccn(-c2ccc3c(c2)B(O)OC3)c1	221694273	FUZFLPJPEMSPDK-UHFFFAOYSA-N	317.153	2.234	70	1	DEIF	
CC1(C)/C(=N\O)[C@@]2(OS(=O)(=O)C(F)(F)F)CC[C@@H]1C2	102952049	BNBHUGMYSUJSBV-MUDWCFBESA-N	301.286	2.262	70	1	DEIF	
O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)B(O)OC2	198760022	NJJXBQAWUZTEGD-UHFFFAOYSA-N	302.526	2.202	70	1	DEIF	
Cc1ccc(C(=O)c2ccn(-c3ccc4c(c3)B(O)OC4)c2)cc1	221694109	NNLOUTOIHGXTBT-UHFFFAOYSA-N	317.153	2.234	70	1	DEIF	
COc1ccc2[nH]cc(C(=O)On3nnc4ccccc43)c2c1	1911578592	QGDNLAGMWAEXQM-UHFFFAOYSA-N	308.297	2.190	70	1	DEIF	
O=C(CS(=O)(=O)Cl)c1coc2cc([N+](=O)[O-])ccc12	587280415	WIFVZSMFMQFYBC-UHFFFAOYSA-N	303.679	2.092	70	1	DEIF	
Cc1ccc(C(=O)c2ccn(-c3ccc4c(c3)B(O)OC4)c2)s1	221695782	QFIDICHUZHDPER-UHFFFAOYSA-N	323.182	2.296	70	1	DEIF	
CCc1ccc(-c2nc3ncc[nH]c-3n2)cc1S(=O)(=O)Cl	586926521	BAZCHSXTWUZEDG-UHFFFAOYSA-N	322.777	2.461	70	1	DEIF	
O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(C(F)(F)F)c1	198037035	OMTUVMQQGXSZAI-UHFFFAOYSA-N	321.063	2.175	70	1	DEIF	
NC1=N[C@]2(COC1)c1cc(Br)ccc1OCC21CC1	218394367	VDIQADCRFALOMC-CQSZACIVSA-N	323.190	2.204	70	1	DEIF	
O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(Cl)cn2c1	218580992	QVGOFWNKVOCXFV-HNNXBMFYSA-N	303.793	2.417	70	1	DEIF	
Cc1cc(-c2nc3ncc[nH]c-3n2)ccc1S(=O)(=O)Cl	586927727	JKXOTHPQMRZXDU-UHFFFAOYSA-N	308.750	2.207	70	1	DEIF	
O=C(c1ccc(F)cc1)c1ccn(-c2ccc3c(c2)B(O)OC3)c1	221693866	AFTHIBKQLMYYTC-UHFFFAOYSA-N	321.116	2.065	70	1	DEIF	
CC1(C)/C(=N\O)[C@]2(OS(=O)(=O)C(F)(F)F)CC[C@H]1C2	102952055	BNBHUGMYSUJSBV-GYJKUMPRSA-N	301.286	2.262	70	1	DEIF	
Cc1cn[nH]c1[C@H]1CCCN(c2ccc3ncnc(N)c3n2)C1	217351407	NUOOXGXOVSCCHC-NSHDSACASA-N	309.377	2.023	70	1	DEIF	in-vitro
O=C(N[C@H]1CN2CCC1CC2)c1cc2cc(Cl)ccn2c1	218608063	IGVYIJMAORAUIV-HNNXBMFYSA-N	303.793	2.417	70	1	DEIF	
CC1(C)/C(=N\O)[C@@]2(OS(=O)(=O)C(F)(F)F)CC[C@H]1C2	102952052	BNBHUGMYSUJSBV-WRNGCTCQSA-N	301.286	2.262	70	1	DEIF	
CCCOC(=O)c1ccc(Oc2ccc3c(c2)COB3O)cc1	195375280	ADBQYWDOPAZIHN-UHFFFAOYSA-N	312.130	2.263	70	1	DEIF	
Cc1cc(-c2nc3ncncc3[nH]2)ccc1S(=O)(=O)Cl	586928390	ZAMBKFHSZOCVGL-UHFFFAOYSA-N	308.750	2.256	70	1	DEIF	
Cc1cc(-c2nc3c(N)nccc3[nH]2)ccc1S(=O)(=O)Cl	586928381	YWMUOQMCSIQERW-UHFFFAOYSA-N	322.777	2.443	70	1	DEIF	
O=S(=O)(F)Oc1ccccc1[C@@H]1NCCc2ccc(O)cc21	963344128	ZADVLLGQZQPDOH-HNNXBMFYSA-N	323.345	2.220	70	1	DEIF	
O=C(N[C@H]1CN2CCC1CC2)c1cc2c(Cl)cccn2c1	218608168	XKQWXDHCHCARRD-AWEZNQCLSA-N	303.793	2.417	70	1	DEIF	
CC(C)OC(=O)c1ccc(Oc2ccc3c(c2)COB3O)cc1	195377028	LUWWYWOIORWVRN-UHFFFAOYSA-N	312.130	2.262	70	1	DEIF	
C[C@@]12C(=O)N(CCCl)C(=O)N1CCc1c2[nH]c2ccccc12	2109749	DCRUXFCEVAGTIL-MRXNPFEDSA-N	317.776	2.442	70	1	DEIF	biogenic
O=C(Nc1ccc2c(c1)B(O)OC2)c1ccccc1C(F)(F)F	198042063	YFIUIQDIYVFGFI-UHFFFAOYSA-N	321.063	2.175	70	1	DEIF	
CCCCC(N)=P(O)(O)C(=S)NCCc1ccccc1	169720476	SJRQOFUDPLNBRE-UHFFFAOYSA-N	314.391	2.215	70	1	DEIF	
C[C@]1(C(=O)O)c2[nH]c3ccccc3c2CCN1C(=O)CCl	2138512	SXJDKZJOZGOSBC-OAHLLOKOSA-N	306.749	2.091	70	1	DEIF	biogenic
CC(C)[C@@H](CS(=O)(=O)F)NC(=O)OCc1ccccc1	71296330	YMNZOMFOWAPTQZ-GFCCVEGCSA-N	303.355	2.237	70	1	DEIF	
Cc1ccsc1C(=O)c1ccn(-c2ccc3c(c2)B(O)OC3)c1	221695863	JYUSMIYBUCYTMU-UHFFFAOYSA-N	323.182	2.296	70	1	DEIF	
Cc1cc(-c2nc3cnncc3[nH]2)ccc1S(=O)(=O)Cl	586928264	SRSJDEFCPLOUOT-UHFFFAOYSA-N	308.750	2.256	70	1	DEIF	
CCC(CC)O[C@@H]1C=C([B-](F)(F)F)C[C@H](N)[C@H]1NC(C)=O	1857560554	KYVTXFADESSXRN-YNEHKIRRSA-N	307.145	2.109	70	1	DEIF	
O=C(c1ccc(F)cc1)c1cccn1-c1ccc2c(c1)B(O)OC2	221693454	DTPULWJNVRCZBW-UHFFFAOYSA-N	321.116	2.065	70	1	DEIF	
Cc1cccc(C(=O)c2ccn(-c3ccc4c(c3)B(O)OC4)c2)c1	221694187	DBSYRSZIYYXTDY-UHFFFAOYSA-N	317.153	2.234	70	1	DEIF	
O=S(=O)(F)c1ccc(Cl)c(-c2nc3ncc[nH]c-3n2)c1	587180791	MRDLHMXXMRYYRU-UHFFFAOYSA-N	312.713	2.283	70	1	DEIF	
Cc1cc(-c2nc3nccc(N)c3[nH]2)ccc1S(=O)(=O)Cl	586928309	VZLPTVDVMPIHAN-UHFFFAOYSA-N	322.777	2.443	70	1	DEIF	
CC1(C)/C(=N\O)[C@]2(OS(=O)(=O)C(F)(F)F)CC[C@@H]1C2	102952054	BNBHUGMYSUJSBV-SATWTTAKSA-N	301.286	2.262	70	1	DEIF	
NC1=N[C@]2(CO1)c1cc(Br)ccc1OCC21CC1	218001968	PRFPBWPICIUVRO-CYBMUJFWSA-N	309.163	2.162	70	1	DEIF	
O=S(=O)(F)c1ccc(Cl)c(-c2nc3cnncc3[nH]2)c1	587181368	XQMYFNNGZGSSMM-UHFFFAOYSA-N	312.713	2.332	70	1	DEIF