smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3[C@H](O)[C@H](O)[C@@H](O)CO	19331684	VKKHDSYXTBMPII-SEDCLINESA-N	376.366	-2.911	5	40	GABB	
O=C(NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	68568544	OIFMVISRSJZHGQ-UHFFFAOYSA-N	386.146	-2.747	5	40	GABB	biogenic
CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1[N+](=O)[O-]	5767483	RTFDAJJZJFPPIR-ZSLBOAEBSA-N	376.318	-1.081	5	40	GABB	
CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3[C@H](O)[C@@H](O)[C@@H](O)CO	19331677	VKKHDSYXTBMPII-PQMMNFETSA-N	376.366	-2.911	5	40	GABB	
O=[N+]([O-])N1CC([N+](=O)[O-])([N+](=O)[O-])CN([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])C1	100052499	BLZQCPAABODUPR-UHFFFAOYSA-N	384.174	-2.513	5	40	GABB	
Cc1cc2c(cc1C)[n+]([O-])c1c(=O)[nH]c(=O)nc-1n2C[C@H](O)[C@H](O)[C@H](O)CO	5011745	UJBJONNONZSKKQ-SCRDCRAPSA-N	392.368	-2.485	5	40	GABB	
Cc1cc2cc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@H](O)CO)c2cc1C	4878453	XHELUUHUHSGXOC-RBSFLKMASA-N	375.381	-1.119	5	40	GABB	
CC(=O)N[C@H]1[C@@H]([N+](=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5767487	RTFDAJJZJFPPIR-MRTXSQPYSA-N	376.318	-1.081	5	40	GABB	
Cn1cnc([N+](=O)[O-])c1Sc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4772055	XHRBJRNGCQAIJG-FJXKBIBVSA-N	385.358	-1.030	5	40	GABB	
Cc1cc2cc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)[C@H](O)CO)c2cc1C	1703511	XHELUUHUHSGXOC-KFWWJZLASA-N	375.381	-1.119	5	40	GABB	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@H](O)CO)c2cc1N	5545624	BZHBNLOEUZEUOA-DMDPSCGWSA-N	377.357	-2.450	5	40	GABB	biogenic
COc1ccc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@H](O)CO)c2c1	5386870	OBNXUFLEFUHBGJ-DMDPSCGWSA-N	378.341	-2.332	5	40	GABB	
COc1ccc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2c1	5386869	OBNXUFLEFUHBGJ-LOWVWBTDSA-N	378.341	-2.332	5	40	GABB	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N	3650235	BZHBNLOEUZEUOA-LOWVWBTDSA-N	377.357	-2.450	5	40	GABB	biogenic,in-vitro
O=C(CC[N+](=O)[O-])OC[C@H]1O[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	4097608	PUSAAHYGRLPDMQ-JPXBYFMYSA-N	382.278	-2.786	5	40	GABB	biogenic,in-vitro
Cn1c(=O)c2c(nc(Sc3nc([N+](=O)[O-])nn3CC(N)=O)n2C)n(C)c1=O	3626578	RNGDUROUYJCPLT-UHFFFAOYSA-N	395.361	-1.893	5	40	GABB	
COc1ccc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)[C@H](O)CO)c2c1	1574811	OBNXUFLEFUHBGJ-WZRBSPASSA-N	378.341	-2.332	5	40	GABB	
C[C@]1(NC(=O)CC[N+]23CCN(CC2)CC3)CS(=O)(=O)C[C@@H]1S(=O)(=O)O	5980399	CWESECIYRJBVDB-JSGCOSHPSA-O	396.511	-1.918	5	40	GABB	
Cc1cc2c(cc1C)[n+]([O-])c1c(=O)[nH]c(=O)nc-1n2C[C@H](O)[C@@H](O)[C@H](O)CO	5011747	UJBJONNONZSKKQ-OUCADQQQSA-N	392.368	-2.485	5	40	GABB	
CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3[C@H](O)[C@H](O)[C@H](O)CO	19330177	VKKHDSYXTBMPII-IZRNMBISSA-N	376.366	-2.911	5	40	GABB	
CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3[C@@H](O)[C@@H](O)[C@H](O)CO	19330186	VKKHDSYXTBMPII-CFUUVWJASA-N	376.366	-2.911	5	40	GABB	
Cn1cnc([N+](=O)[O-])c1Sc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4772056	XHRBJRNGCQAIJG-BKPPORCPSA-N	385.358	-1.030	5	40	GABB	
C[C@]1(NC(=O)CC[N+]23CCN(CC2)CC3)CS(=O)(=O)C[C@H]1S(=O)(=O)O	8951201	CWESECIYRJBVDB-OCCSQVGLSA-O	396.511	-1.918	5	40	GABB	
CCOC(=O)c1c2c(=O)n(C)c(=O)n(C)c2nc2c1c(=O)n(C)c(=O)n2C	1556798	GYIJNFCYXNLZOA-UHFFFAOYSA-N	375.341	-1.641	5	40	GABB	
C[C@@]1(NC(=O)CC[N+]23CCN(CC2)CC3)CS(=O)(=O)C[C@H]1S(=O)(=O)O	8951202	CWESECIYRJBVDB-TZMCWYRMSA-O	396.511	-1.918	5	40	GABB	
O=C1NC(=O)C(C(c2ccccc2[N+](=O)[O-])C2C(=O)NC(=O)NC2=O)C(=O)N1	16449436	JNOZEACEIJSOSX-UHFFFAOYSA-N	389.280	-1.357	5	40	GABB	
CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3[C@H](O)[C@@H](O)[C@H](O)CO	19330183	VKKHDSYXTBMPII-CITULBKGSA-N	376.366	-2.911	5	40	GABB	
CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3[C@@H](O)[C@H](O)[C@@H](O)CO	19331681	VKKHDSYXTBMPII-HEGTYVLRSA-N	376.366	-2.911	5	40	GABB	
O=C(O)CN1C[C@]2([N+](=O)[O-])CC(C(=O)N3CCOCC3)=C[C@@]([N+](=O)[O-])(C1)C2	100093897	OUQURFNIMNDUEW-GJZGRUSLSA-N	384.345	-1.003	5	40	GABB	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)[C@@H](O)CO)c2cc1C	11565587	AUNGANRZJHBGPY-DYEKYZERSA-N	376.369	-1.724	5	40	GABB	in-vitro
Cc1cc2cc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	4878448	XHELUUHUHSGXOC-ZNMIVQPWSA-N	375.381	-1.119	5	40	GABB	
Cc1cc2c(cc1C)[n+]([O-])c1c(=O)[nH]c(=O)nc-1n2C[C@@H](O)[C@@H](O)[C@H](O)CO	1731984	UJBJONNONZSKKQ-YRGRVCCFSA-N	392.368	-2.485	5	40	GABB	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)[C@H](O)CO)c2cc1C	3831422	AUNGANRZJHBGPY-BZPMIXESSA-N	376.369	-1.724	5	40	GABB	in-vitro
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@H](O)CO)c2cc1N	5545628	BZHBNLOEUZEUOA-NQBHXWOUSA-N	377.357	-2.450	5	40	GABB	
CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3[C@@H](O)[C@@H](O)[C@@H](O)CO	19331673	VKKHDSYXTBMPII-IWEBVMISSA-N	376.366	-2.911	5	40	GABB	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@H](O)CO)c2cc1C	3831424	AUNGANRZJHBGPY-YRGRVCCFSA-N	376.369	-1.724	5	40	GABB	in-vitro
Cc1cc2c(cc1C)[n+]([O-])c1c(=O)[nH]c(=O)nc-1n2C[C@@H](O)[C@H](O)[C@H](O)CO	5011746	UJBJONNONZSKKQ-BZPMIXESSA-N	392.368	-2.485	5	40	GABB	
Cn1cnc([N+](=O)[O-])c1Sc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4772053	XHRBJRNGCQAIJG-ZKWXMUAHSA-N	385.358	-1.030	5	40	GABB	
O=C(Cn1nc([N+](=O)[O-])n(CC(=O)N2CCOCC2)c1=O)N1CCOCC1	1074186	GTGOZINKHLGLFX-UHFFFAOYSA-N	384.349	-2.329	5	40	GABB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1[N+](=O)[O-]	5767485	RTFDAJJZJFPPIR-HPCHECBXSA-N	376.318	-1.081	5	40	GABB	
O=C(O)CN1C[C@@]2([N+](=O)[O-])C=C(C(=O)N3CCOCC3)C[C@@]([N+](=O)[O-])(C1)C2	2750128	OUQURFNIMNDUEW-CABCVRRESA-N	384.345	-1.003	5	40	GABB	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)[C@H](O)CO)c2cc1N	5545623	BZHBNLOEUZEUOA-WZRBSPASSA-N	377.357	-2.450	5	40	GABB	
Cc1cc2cc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@H](O)CO)c2cc1C	4878449	XHELUUHUHSGXOC-RRFJBIMHSA-N	375.381	-1.119	5	40	GABB	
O=C(O)CN1C[C@]2([N+](=O)[O-])C=C(C(=O)N3CCOCC3)C[C@]([N+](=O)[O-])(C1)C2	8426428	OUQURFNIMNDUEW-LSDHHAIUSA-N	384.345	-1.003	5	40	GABB	
CC(=O)N[C@@H]1[C@@H]([N+](=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5767489	RTFDAJJZJFPPIR-QNSTZXKLSA-N	376.318	-1.081	5	40	GABB	
COc1ccc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@H](O)CO)c2c1	5386872	OBNXUFLEFUHBGJ-NQBHXWOUSA-N	378.341	-2.332	5	40	GABB	
Cn1cnc([N+](=O)[O-])c1Sc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	4772054	XHRBJRNGCQAIJG-ACLDMZEESA-N	385.358	-1.030	5	40	GABB	
CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3[C@@H](O)[C@H](O)[C@H](O)CO	19330180	VKKHDSYXTBMPII-HWHHGRRASA-N	376.366	-2.911	5	40	GABB	
C[C@@]1(NC(=O)CC[N+]23CCN(CC2)CC3)CS(=O)(=O)C[C@@H]1S(=O)(=O)O	5980389	CWESECIYRJBVDB-GXTWGEPZSA-O	396.511	-1.918	5	40	GABB	
O=C(O)CN1C[C@@]2([N+](=O)[O-])C=C(C(=O)N3CCOCC3)C[C@]([N+](=O)[O-])(C1)C2	100093911	OUQURFNIMNDUEW-HUUCEWRRSA-N	384.345	-1.003	5	40	GABB	
O=C(CNC(=O)CN1C(=O)CCC1=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1	95868205	DMNBKLVDOAPRMH-UHFFFAOYSA-N	391.340	-1.085	5	40	GABB	
NC(=O)Cn1nc([N+](=O)[O-])nc1Sc1nnnn1-c1ccc(C(N)=O)cc1	8869900	YSTZZYKLDVFMAQ-UHFFFAOYSA-N	390.345	-1.103	5	40	GABB	
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)[C@H]2O)cc1	13550850	ULWWOIRVCLMNOB-YBXAARCKSA-N	381.230	-1.110	5	40	GABB	in-vitro