smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)NC(=O)C(=O)NCCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1	19831409	SBWDZIAKKMZPEC-UHFFFAOYSA-N	391.428	-0.007	5	50	GBBA	
CN1CCN(S(=O)(=O)c2ccc(NC[C@@H]3CNC[C@@H]3O)c([N+](=O)[O-])c2)CC1	420250089	JNJDFIVUMOCJNF-LRDDRELGSA-N	399.473	-0.477	5	50	GBBA	
CN1CCN(S(=O)(=O)c2ccc(NC[C@H]3CNC[C@@H]3O)c([N+](=O)[O-])c2)CC1	420250092	JNJDFIVUMOCJNF-WBMJQRKESA-N	399.473	-0.477	5	50	GBBA	
CCCC[N+](C)(C)CCC(=O)N[C@]1(C)CS(=O)(=O)C[C@@H]1S(=O)(=O)O	2350781	KICNMCFBJKDQIU-GXTWGEPZSA-O	385.528	-0.187	5	50	GBBA	
CCCC[N+](C)(C)CCC(=O)N[C@@]1(C)CS(=O)(=O)C[C@H]1S(=O)(=O)O	4713879	KICNMCFBJKDQIU-OCCSQVGLSA-O	385.528	-0.187	5	50	GBBA	
C[C@]1(NC(=O)CC[N+]2(C)CCCCC2)CS(=O)(=O)C[C@H]1S(=O)(=O)O	4791749	IEXZZFYUCJEPTG-OCCSQVGLSA-O	383.512	-0.433	5	50	GBBA	
CN1CCN(S(=O)(=O)c2ccc(NC[C@H]3CNC[C@H]3O)c([N+](=O)[O-])c2)CC1	420250090	JNJDFIVUMOCJNF-MLGOLLRUSA-N	399.473	-0.477	5	50	GBBA	
CN(C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	245256621	RXYPRVAOVPUNSX-ZDEQEGDKSA-N	384.307	-0.514	5	50	GBBA	
O=C1CC[C@@H](NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1	1857798051	LULLEJOGSBJWIB-SNVBAGLBSA-N	388.336	-0.108	5	50	GBBA	
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCc1nnc2n1CCNC2=O	1875339871	BBNDNBUVHMORDT-UHFFFAOYSA-N	396.385	-0.541	5	50	GBBA	
COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	851802	VEAVNKUTBZCWRG-UHFFFAOYSA-N	388.340	-0.011	5	50	GBBA	biogenic
CN1C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1=O	170642194	SBQGOPSHJXJMEX-GFCCVEGCSA-N	398.397	-0.215	5	50	GBBA	
Cc1cccn2c(=O)c3cc(C(N)=O)c(=N)n(CCN4CCOCC4)c3nc12	788675	SQADILXUYFYXCF-UHFFFAOYSA-N	382.424	-0.132	5	50	GBBA	
CS(=O)(=O)c1ccc(NCC(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	16156306	TUWGNLKEVQTRRN-VIFPVBQESA-N	391.427	-0.287	5	50	GBBA	
CN1CCN(S(=O)(=O)c2ccc(NC[C@@H]3CNC[C@H]3O)c([N+](=O)[O-])c2)CC1	420250087	JNJDFIVUMOCJNF-BLLLJJGKSA-N	399.473	-0.477	5	50	GBBA	
O=C(Cn1cc(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cn1)NCCO	474192534	KQJJDIDZNIHHDA-UHFFFAOYSA-N	390.356	-0.732	5	50	GBBA	
CN(C)CCCNS(=O)(=O)c1ccc(NC[C@@H](O)CO)c([N+](=O)[O-])c1	275771094	HDGFCGQSESHFQT-LLVKDONJSA-N	376.435	-0.410	5	50	GBBA	
CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	245256619	RXYPRVAOVPUNSX-RNJOBUHISA-N	384.307	-0.514	5	50	GBBA	
CN1C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1=O	170642192	SBQGOPSHJXJMEX-LBPRGKRZSA-N	398.397	-0.215	5	50	GBBA	
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(CCO)CCO)c2cc1Cl	1722914	RJURBGYVDMBORN-UHFFFAOYSA-N	393.831	-0.167	5	50	GBBA	
COC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-]	2886781	DIUBWUKCAZATLD-LLVKDONJSA-N	380.382	-0.027	5	50	GBBA	
O=C(O)[C@@H]1O[C@@H](Oc2ccc3nc4ccc(=O)cc-4oc3c2)[C@@H](O)[C@H](O)[C@H]1O	253530803	GAWFFHQPERAPGH-XLKGFZLASA-N	389.316	-0.436	5	50	GBBA	
CN(C)CCCNS(=O)(=O)c1ccc(NC[C@H](O)CO)c([N+](=O)[O-])c1	275771099	HDGFCGQSESHFQT-NSHDSACASA-N	376.435	-0.410	5	50	GBBA	
O=c1ccc2nc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3oc-2c1	14968020	QULZFZMEBOATFS-UYTYNIKBSA-N	375.333	-0.529	5	50	GBBA	
CN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	4707520	RXYPRVAOVPUNSX-QNWHQSFQSA-N	384.307	-0.514	5	50	GBBA	
COc1cc([N+](=O)[O-])ccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	9369907	CLYFVLQQCPDQKB-UHFFFAOYSA-N	388.340	-0.011	5	50	GBBA	
Cc1cc2c(cc1Cl)nc1c(=O)[nH]c(=O)nc-1n2CCN(CCO)CCO	43214973	WWJJEMUYRDDKCN-UHFFFAOYSA-N	393.831	-0.167	5	50	GBBA	
CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	245256618	RXYPRVAOVPUNSX-CYDGBPFRSA-N	384.307	-0.514	5	50	GBBA	
C[C@@]1(NC(=O)CC[N+]2(C)CCCCC2)CS(=O)(=O)C[C@H]1S(=O)(=O)O	4791752	IEXZZFYUCJEPTG-TZMCWYRMSA-O	383.512	-0.433	5	50	GBBA	
O=c1ccc2nc3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3oc-2c1	6093728	QULZFZMEBOATFS-DISONHOPSA-N	375.333	-0.529	5	50	GBBA	in-vitro
CCCC[N+](C)(C)CCC(=O)N[C@@]1(C)CS(=O)(=O)C[C@@H]1S(=O)(=O)O	2350780	KICNMCFBJKDQIU-JSGCOSHPSA-O	385.528	-0.187	5	50	GBBA	
O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC[C@@H]1CN2CCN1CC2	437337280	ALFSSGQJWMMTEL-CQSZACIVSA-N	397.457	-0.621	5	50	GBBA	
C[C@@]1(NC(=O)CC[N+]2(C)CCCCC2)CS(=O)(=O)C[C@@H]1S(=O)(=O)O	2258975	IEXZZFYUCJEPTG-GXTWGEPZSA-O	383.512	-0.433	5	50	GBBA	
CCOC(=O)Cc1nnc(NC(=O)c2c(C)[nH]n3c([N+](=O)[O-])c(C)n[n+]23)s1	12413495	OOUTXOQSDNSCCK-UHFFFAOYSA-O	395.381	-0.018	5	50	GBBA	
CN(CC(=O)NCCn1cc([N+](=O)[O-])cn1)C1=NS(=O)(=O)c2ccccc21	768947136	FJIXAEIDCHSNGT-UHFFFAOYSA-N	392.397	-0.012	5	50	GBBA	
COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-]	2886779	DIUBWUKCAZATLD-NSHDSACASA-N	380.382	-0.027	5	50	GBBA	
N=c1c(C(N)=O)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1	788698	CXDMERSBQJMJTI-UHFFFAOYSA-N	382.424	-0.050	5	50	GBBA	
CCCC[N+](C)(C)CCC(=O)N[C@]1(C)CS(=O)(=O)C[C@H]1S(=O)(=O)O	4713878	KICNMCFBJKDQIU-TZMCWYRMSA-O	385.528	-0.187	5	50	GBBA	
CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	16474372	NNKNDOGAVIUMEU-UHFFFAOYSA-N	378.432	-0.293	5	50	GBBA	
COC(=O)CCC(CN1CC([N+](=O)[O-])([N+](=O)[O-])CCC1=O)([N+](=O)[O-])[N+](=O)[O-]	100798943	GXGFZSNJOBQYAO-UHFFFAOYSA-N	393.265	-0.939	5	50	GBBA	
O=C1CC[C@H](NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(=O)N1	1857798050	LULLEJOGSBJWIB-JTQLQIEISA-N	388.336	-0.108	5	50	GBBA	
O=C(c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)N2CCOCC2)CC1	1126108	AKMINWNINJYXFZ-UHFFFAOYSA-N	384.414	-0.070	5	50	GBBA	
C[C@]1(NC(=O)CC[N+]2(C)CCCCC2)CS(=O)(=O)C[C@@H]1S(=O)(=O)O	2258976	IEXZZFYUCJEPTG-JSGCOSHPSA-O	383.512	-0.433	5	50	GBBA	
CS(=O)(=O)c1ccc(NCC(=O)N[C@@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	16156304	TUWGNLKEVQTRRN-SECBINFHSA-N	391.427	-0.287	5	50	GBBA	
CCOC(=O)C(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1	13152944	YWKCUEMXKYKEKP-UHFFFAOYSA-N	391.384	-0.003	5	50	GBBA	
O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC[C@H]1CN2CCN1CC2	437337279	ALFSSGQJWMMTEL-AWEZNQCLSA-N	397.457	-0.621	5	50	GBBA	
Cc1n[n+]2c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)[nH]n2c1[N+](=O)[O-]	12371998	IGDNSFDFPXCVIY-UHFFFAOYSA-O	380.366	-0.327	5	50	GBBA	
Cn1c(=O)c2nc3s/c(=C\c4ccc([N+](=O)[O-])o4)c(=O)n3c2n(C)c1=O	25576024	FQYKVBAWSZMRJU-ALCCZGGFSA-N	375.322	-0.645	5	50	GBBA	
O=C(O)[C@@H]1O[C@H](Oc2ccc3nc4ccc(=O)cc-4oc3c2)[C@@H](O)[C@H](O)[C@H]1O	253530802	GAWFFHQPERAPGH-QFXBJFAPSA-N	389.316	-0.436	5	50	GBBA