smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1cnnc1Sc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OCC(F)(F)F)cc1[N+](=O)[O-]	514296305	OBIBEZVYGACFLJ-UHFFFAOYSA-N	614.628	4.633	5	20	KJBD	
O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1)Nc1ccccc1[N+](=O)[O-]	514293040	PAKUZTLIYRUXRF-UHFFFAOYSA-N	600.723	4.500	5	20	KJBD	
Cc1sc2ncnc(N3CCC(C(=O)N[C@H](CC(=O)OC(C)C)c4ccccc4[N+](=O)[O-])CC3)c2c1C	514390335	GPBKKDJHSHRSDZ-HXUWFJFHSA-N	525.631	4.632	5	20	KJBD	
COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)C1CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC1)CC2	514293229	SZLIOBOJYMCQPB-MHZLTWQESA-N	585.704	4.557	5	20	KJBD	
CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N(Cc3ccccc3)Cc3ccco3)CC2)c([N+](=O)[O-])c1	514377807	KENRCJISNKTPAL-UHFFFAOYSA-N	554.669	4.664	5	20	KJBD	
Nc1c(N(CCC2=CCCCC2)C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c(O)nc(=O)n1Cc1ccccc1	514379018	LFGKRPRMOBLVND-UHFFFAOYSA-N	572.666	4.628	5	20	KJBD	
C[C@@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	514375828	XHNANGRFYZWXHA-QGZVFWFLSA-N	515.039	4.993	5	20	KJBD	
O=C(CN1CCN(C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1)Nc1ccccc1C(F)(F)F	514300731	SAQDGGHUFTUHMF-UHFFFAOYSA-N	587.521	4.632	5	20	KJBD	
O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F	106824901	HAAMDPNBNKSYIN-UHFFFAOYSA-N	534.564	4.970	5	20	KJBD	
O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1c(Br)cc([N+](=O)[O-])cc1Br	514383540	KXOQAMOXZOOYIB-UHFFFAOYSA-N	517.203	4.654	5	20	KJBD	
O=C(C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2	514379890	WHYOKGQXDQUKGQ-IBGZPJMESA-N	505.493	4.965	5	20	KJBD	
COCCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	514403392	UPTIGNCBERVNPA-UHFFFAOYSA-N	539.639	4.818	5	20	KJBD	
CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)Nc3nc(-c4ccc(NC(C)=O)cc4)cs3)CC2)c([N+](=O)[O-])c1	514293687	VSPFBYRYBNKYTM-UHFFFAOYSA-N	600.723	4.562	5	20	KJBD	
O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1	514390719	UCYKTBYPHNVKRZ-GOSISDBHSA-N	504.509	4.707	5	20	KJBD	
O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccccc1Sc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]	514292751	MCUFAWLKIRBQKP-QHCPKHFHSA-N	570.693	4.690	5	20	KJBD	
CCOc1cc(C(=O)N(CCOC)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OCC(=O)N1CCCCC1	514379022	LKXHDKJTDHCGLW-UHFFFAOYSA-N	568.652	4.802	5	20	KJBD	
C[C@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F	514290807	BZUJOFFAURLDDO-INIZCTEOSA-N	534.564	4.969	5	20	KJBD	
COCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	514379012	KYLKWPUOSLIRKM-SFHVURJKSA-N	544.655	4.575	5	20	KJBD	
C[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F	514290810	BZUJOFFAURLDDO-MRXNPFEDSA-N	534.564	4.969	5	20	KJBD	
CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N(C)[C@H](C)c3cc4ccccc4o3)CC2)c([N+](=O)[O-])c1	514401991	IKQVIJLZFKILGJ-LJQANCHMSA-N	542.658	4.808	5	20	KJBD	
COc1ccc(CN2CCCN(C(=O)C3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)CC2)cc1	514403635	WJGKPVQBJVUIPG-UHFFFAOYSA-N	520.552	4.573	5	20	KJBD	
COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)C1CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC1)CC2	514293228	SZLIOBOJYMCQPB-HHHXNRCGSA-N	585.704	4.557	5	20	KJBD	
O=C(C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1	514291279	CUNXAUJALZJUTO-UHFFFAOYSA-N	629.139	4.880	5	20	KJBD	
Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1	514290771	BDTSOFKARHUMIF-UHFFFAOYSA-N	532.573	4.802	5	20	KJBD	
COCCn1c(S[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2sc3c(c2c1=O)CCCC3	514299615	HKCMWRZTNWRJTR-ZDUSSCGKSA-N	513.601	4.795	5	20	KJBD	
CCOc1cc([N+](=O)[O-])c(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OCC(F)(F)F)cc1OC	514386756	ATLLFXYTYFNARA-UHFFFAOYSA-N	575.562	4.760	5	20	KJBD	
Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1	514292486	LEBOOSMXIGZLPT-UHFFFAOYSA-N	614.750	4.809	5	20	KJBD	
COc1ccc(NC(=O)CCSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccccc2)c([N+](=O)[O-])c1	514401953	CQLBIMUNFRNSTG-GOSISDBHSA-N	510.620	4.852	5	20	KJBD	
COCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	514379011	KYLKWPUOSLIRKM-GOSISDBHSA-N	544.655	4.575	5	20	KJBD	
Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cccc1[N+](=O)[O-]	514380952	TUKHUSBIAFYZJX-UHFFFAOYSA-N	505.902	4.615	5	20	KJBD	
CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2)c([N+](=O)[O-])c1	514293640	UGHFBJRMGRSJLK-NRFANRHFSA-N	585.752	4.858	5	20	KJBD	
O=C(O)CC[C@]12ON(C(=O)Nc3ccc([N+](=O)[O-])cc3)[C@](CCC(=O)O)(c3ccccc31)c1ccccc12	1857776863	IGXYVYDHRNQRAA-MKPDMIMOSA-N	517.494	4.604	5	20	KJBD	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Sc2nnc(C3CC3)n2C2CC2)c([N+](=O)[O-])c1	514382543	OXZMDBANOXFQPK-UHFFFAOYSA-N	554.654	4.587	5	20	KJBD	
CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)CC2)c([N+](=O)[O-])c1	514293641	UGHFBJRMGRSJLK-OAQYLSRUSA-N	585.752	4.858	5	20	KJBD	
COc1ccccc1NC(=O)c1ccc(NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC2)cc1	514291991	KCMBGGKLTJYNNK-UHFFFAOYSA-N	621.716	4.885	5	20	KJBD	
O=C(C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	514379892	WHYOKGQXDQUKGQ-LJQANCHMSA-N	505.493	4.965	5	20	KJBD	
CCn1c(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1	514375280	MRHLCAZDPPQRKF-OAHLLOKOSA-N	598.629	4.796	5	20	KJBD	
COc1ccc(NC(=O)CCSc2nnc([C@H](C)N3CCCCC3)n2-c2ccccc2)c([N+](=O)[O-])c1	514401954	CQLBIMUNFRNSTG-SFHVURJKSA-N	510.620	4.852	5	20	KJBD	
CCCCCCn1c(=O)c2ccc3c(=O)n(CCCCCC)c(=O)c4c(Br)cc(c1=O)c2c34	95830632	UZYKLXISGJDWHX-UHFFFAOYSA-N	513.432	4.989	5	20	KJBD	
C[C@H](c1nnc(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCCO3)n1-c1ccccc1)N1CCCCC1	514392177	VGQRVJQHAJAYMJ-GOSISDBHSA-N	538.630	4.615	5	20	KJBD	
O=c1c2cc([N+](=O)[O-])ccc2c2c1c1c3ccc([N+](=O)[O-])cc3c(=O)c1c1c3ccc([N+](=O)[O-])cc3c(=O)c21	2332240490	MJRTYJDSVPIXDB-UHFFFAOYSA-N	519.381	4.724	5	20	KJBD	
CCCCn1c(N)c(N(Cc2ccccc2)C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(O)nc1=O	514378850	JCTIAVJXMALFMZ-UHFFFAOYSA-N	588.587	4.708	5	20	KJBD	
COCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	514294973	GDOLNNLXRIFTMR-UHFFFAOYSA-N	544.655	4.576	5	20	KJBD	
C[C@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	514375825	XHNANGRFYZWXHA-KRWDZBQOSA-N	515.039	4.993	5	20	KJBD	
O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1	514390722	UCYKTBYPHNVKRZ-SFHVURJKSA-N	504.509	4.707	5	20	KJBD	
CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N(C)[C@@H](C)c3cc4ccccc4o3)CC2)c([N+](=O)[O-])c1	514401990	IKQVIJLZFKILGJ-IBGZPJMESA-N	542.658	4.808	5	20	KJBD	
CC(C)N(CCn1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2ccccc2c1=O)C(C)C	514374408	BNHQMWPDERWVNW-UHFFFAOYSA-N	508.604	4.766	5	20	KJBD	
Cc1sc2ncnc(N3CCC(C(=O)N[C@@H](CC(=O)OC(C)C)c4ccccc4[N+](=O)[O-])CC3)c2c1C	514390334	GPBKKDJHSHRSDZ-FQEVSTJZSA-N	525.631	4.632	5	20	KJBD	
COc1ccc(NC(=S)/C(=C(/O)c2ccc(C)c([N+](=O)[O-])c2)n2ccc(=[N+](C)C)cc2)cc1Cl	726961843	LQKQKBODWVBREJ-UHFFFAOYSA-O	500.000	4.722	5	20	KJBD	
COCCN(C(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	514379013	LBWQNPNYSWHQIS-UHFFFAOYSA-N	615.553	4.623	5	20	KJBD	
CCn1c(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1	514375279	MRHLCAZDPPQRKF-HNNXBMFYSA-N	598.629	4.796	5	20	KJBD	
O=c1c2c3c(sc2nc(SCc2nnc(-c4ccc([N+](=O)[O-])cc4)o2)n1C[C@H]1CCCO1)CCCC3	514375714	VKSHXKNLIVRURK-MRXNPFEDSA-N	525.612	4.766	5	20	KJBD	
O=c1c2c3c(sc2nc(SCc2nnc(-c4ccc([N+](=O)[O-])cc4)o2)n1C[C@@H]1CCCO1)CCCC3	514375711	VKSHXKNLIVRURK-INIZCTEOSA-N	525.612	4.766	5	20	KJBD	
O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccccc1Sc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]	514292750	MCUFAWLKIRBQKP-HSZRJFAPSA-N	570.693	4.690	5	20	KJBD	
O=C(c1cccc2ccccc12)N1CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1	514403418	VAJCFERYXWEQLX-UHFFFAOYSA-N	540.542	4.968	5	20	KJBD	
CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)nc1C	514300218	LTQIEMSTPSCDRY-UHFFFAOYSA-N	604.682	4.618	5	20	KJBD	
C[C@@H](c1nnc(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCCO3)n1-c1ccccc1)N1CCCCC1	514392179	VGQRVJQHAJAYMJ-SFHVURJKSA-N	538.630	4.615	5	20	KJBD	
CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N(Cc3nnc(-c4ccc(Cl)cc4)o3)C3CC3)CC2)c([N+](=O)[O-])c1	514291719	GCZHEEZBMIENAZ-UHFFFAOYSA-N	617.128	4.736	5	20	KJBD	
O=S(=O)(O)c1ccc(/N=c2/cc3n(S(=O)(=O)Oc4ccccc4)c4ccccc4nc-3c3ccccc23)cc1	2382215132	XGFVBMQGIYWATC-GNVQSUKOSA-N	557.609	4.945	5	20	KJBD	
COCCn1c(S[C@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc2sc3c(c2c1=O)CCCC3	514299614	HKCMWRZTNWRJTR-CYBMUJFWSA-N	513.601	4.795	5	20	KJBD	
CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N3CCC(c4nc5ccccc5s4)CC3)CC2)c([N+](=O)[O-])c1	514377705	FWICCZFYCQZYNI-UHFFFAOYSA-N	585.752	4.858	5	20	KJBD