smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=c1c2ccc3cc(Cl)c(Cl)c4c(=O)c5ccc6cccc1c6c5-c2c34	33985726	LCTLMIPZSQBZAG-UHFFFAOYSA-N	375.210	5.745	5	30	GKBC	
CC(C)(C)C(=O)Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	1037220	AOBTVDITZBOGSE-UHFFFAOYSA-N	398.406	5.749	5	30	GKBC	
O=c1c2ccccc2c2c3cccc4c(=O)c5ccccc5c(c5cccc1c52)c43	143109057	NFTKINAJFVJQOA-UHFFFAOYSA-N	382.418	6.202	5	30	GKBC	
O=C(Sc1ccccc1)c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1	2147746	YSGJPBIJOPBODE-UHFFFAOYSA-N	385.828	5.973	5	30	GKBC	
O=c1c(I)c(-c2ccccc2)oc2ccc3ccccc3c12	21997173	FPZJUIJHGNXYIF-UHFFFAOYSA-N	398.199	5.218	5	30	GKBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(OCc2ccccc2)cc1	2151352	ABZPJFIBUPMSEZ-UHFFFAOYSA-N	389.329	5.985	5	30	GKBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(F)cc1Cl	2162675	RQGIZKGFTNKVNU-UHFFFAOYSA-N	380.637	5.107	5	30	GKBC	
CCN(c1ccccc1)c1cc(C)c([N+](=O)[O-])c(N(CC)c2ccccc2)n1	7029625	COUPWJNCEWWGAB-UHFFFAOYSA-N	376.460	5.614	5	30	GKBC	
Cc1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])ccc1Cl	2162629	XTDUSYWTCKISSR-UHFFFAOYSA-N	376.674	5.276	5	30	GKBC	
Cc1ccc(C(=O)Nc2ccccc2Sc2ccc(Cl)cc2[N+](=O)[O-])cc1	4323818	DXVQPVBZLUJBHM-UHFFFAOYSA-N	398.871	5.960	5	30	GKBC	
O=[N+]([O-])c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4CC[C@H]32)cc1	1028994	NVTLULUUOSTOCF-AUSIDOKSSA-N	386.476	6.125	5	30	GKBC	
O=[N+]([O-])c1ccc(-c2nnc(CSCc3cccc4ccccc34)o2)cc1	1043360	KAUCMGLLAURGPV-UHFFFAOYSA-N	377.425	5.231	5	30	GKBC	
c1ccc(-c2ccc3sc4c5cc(-c6ccccc6)ccc5sc4c3c2)cc1	263618128	RJNNMDUQWSDRNG-UHFFFAOYSA-N	392.548	8.603	5	30	GKBC	
CCN(c1ccc(Oc2ccccc2)cc1)c1ncnc2ccc([N+](=O)[O-])cc12	604970777	VJPJAKPLTKPYJN-UHFFFAOYSA-N	386.411	5.488	5	30	GKBC	
Brc1ccc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc1	642772091	DVBAWEINSLXHKN-UHFFFAOYSA-N	385.264	6.366	5	30	GKBC	
Cc1ccc(Nc2nc(-c3ccccc3Br)ccc2[N+](=O)[O-])cc1	55169563	WAIDORZVLWEQCG-UHFFFAOYSA-N	384.233	5.471	5	30	GKBC	
O=[N+]([O-])c1cc(Cl)c(-n2cccc2)cc1Sc1ccc(F)cc1Cl	1043464	OHJCXANUGPOLRY-UHFFFAOYSA-N	383.231	5.983	5	30	GKBC	
C[C@]12CC[C@@H]3c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4CC[C@@H]3[C@H]1CC[C@H]2O	252428739	XZTBAORMDUNJQT-HUUMMWPTSA-N	393.483	5.604	5	30	GKBC	
CCCC[C@@H](CC)C[N+](CC)(C[C@H](CC)CCCC)C[C@H](CC)CCCC	256089506	QQLSRNSHHAHJMZ-TWJOJJKGSA-N	382.741	8.472	5	30	GKBC	
Cc1cc(-c2nnc(CSc3cc(Cl)ccc3Cl)o2)ccc1[N+](=O)[O-]	1043208	FKHLHOAFIHLGAJ-UHFFFAOYSA-N	396.255	5.552	5	30	GKBC	
Brc1ccc2c(ccc3c4ccc(Br)cc4ccc23)c1	3156576	WTZGPARNWJTIBL-UHFFFAOYSA-N	386.086	6.671	5	30	GKBC	
O=C(OCc1c2ccccc2c2ccc3cccc4ccc1c2c43)c1ccccc1	5849349	MEGZLHDPOVJNPI-UHFFFAOYSA-N	386.450	7.094	5	30	GKBC	
O=[N+]([O-])c1c(Nc2ccc(Cl)cc2)ncnc1Nc1ccc(Cl)cc1	4362459	DDYLWOKHMMJEGN-UHFFFAOYSA-N	376.203	5.179	5	30	GKBC	
O=[N+]([O-])c1ccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc1	4390743	XSSXIVFAUODNGI-UHFFFAOYSA-N	386.523	5.864	5	30	GKBC	
O=C(Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	1042527	DUROQYIDNVHTTO-UHFFFAOYSA-N	380.105	5.140	5	30	GKBC	
COc1ccc(Oc2ccc([N+](=O)[O-])cc2-c2nc(-c3ccccc3)no2)cc1	1047050	PFIYVTKKTIYZAS-UHFFFAOYSA-N	389.367	5.113	5	30	GKBC	
O=[N+]([O-])c1ccc(SCc2csc3ccc(Cl)cc23)c([N+](=O)[O-])c1	2153114	JFVJQXKFXXPCCI-UHFFFAOYSA-N	380.834	5.663	5	30	GKBC	
Oc1c(-c2c(O)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12	4557366	AIRSOVDICMIOKM-UHFFFAOYSA-N	386.450	7.378	5	30	GKBC	
O=[N+]([O-])c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4CC[C@@H]32)cc1	4324452	NVTLULUUOSTOCF-CVDCTZTESA-N	386.476	6.125	5	30	GKBC	
O=C(O)c1cc(-c2cc(Cl)cc(Cl)c2O)nc2c1ccc1ccccc12	4381635	DCUQQGKTQODKGA-UHFFFAOYSA-N	384.218	5.766	5	30	GKBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(C2SCCS2)cc1	1047294	LLEASZXDQVLNIJ-UHFFFAOYSA-N	387.404	5.885	5	30	GKBC	
O=C(O)CCCCCCCCC(=O)c1ccc2ccc3cccc4ccc1c2c34	2169471	BYTYFASKKGDQIN-UHFFFAOYSA-N	386.491	6.972	5	30	GKBC	
O=[N+]([O-])C1=Cc2cc(Cl)ccc2O[C@@H]1c1cccc(Oc2ccccc2)c1	2142939	ZDWVYAXYFHFTIH-OAQYLSRUSA-N	379.799	5.884	5	30	GKBC	
O=C(Oc1ccc2ccccc2c1C1SCCS1)c1ccc([N+](=O)[O-])o1	1047313	YSVWPVLNJVJVKQ-UHFFFAOYSA-N	387.438	5.039	5	30	GKBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	2162626	RNYZRNGBNIOOHT-UHFFFAOYSA-N	396.199	5.333	5	30	GKBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1C1CCCCC1	2151448	FWCFQAOJOBDVQX-UHFFFAOYSA-N	399.796	7.107	5	30	GKBC	
C[C@]12CC[C@@H]3c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O	4370434	XZTBAORMDUNJQT-DFWAIWNTSA-N	393.483	5.604	5	30	GKBC	
O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1	1025177	XXAVHEGULGKMAR-UHFFFAOYSA-N	385.832	5.047	5	30	GKBC	
COC(=O)c1cc(C)c(OC(=O)c2c3ccccc3nc3ccccc23)c(C)c1	219544377	DOUHCXDGBDELMK-UHFFFAOYSA-N	385.419	5.011	5	30	GKBC	
COc1ccccc1C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	4336159	ZFGVLIZRJBQGLN-UHFFFAOYSA-N	380.366	5.006	5	30	GKBC	
O=[N+]([O-])c1c(Sc2ccccc2)sc(Sc2ccccc2)c1[N+](=O)[O-]	100380489	NVAUCJFYRZMBND-UHFFFAOYSA-N	390.467	5.867	5	30	GKBC	
O=[N+]([O-])c1ccc(-c2csc(C3(c4ccc(Cl)cc4Cl)CC3)n2)cc1	4390346	BLXABDBOEXMRKS-UHFFFAOYSA-N	391.279	6.105	5	30	GKBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1cc(Cl)cc(Cl)c1	2162676	PRFPUQXONMQXQD-UHFFFAOYSA-N	397.092	5.621	5	30	GKBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(SC(F)(F)F)cc1	2154434	MIYROMAFRWPENM-UHFFFAOYSA-N	383.269	6.018	5	30	GKBC	
CCCC[C@H](CC)C[N+](CC)(C[C@H](CC)CCCC)C[C@H](CC)CCCC	33637626	QQLSRNSHHAHJMZ-CYXNTTPDSA-N	382.741	8.472	5	30	GKBC	
CCOC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(SC(F)(F)F)cc1	3126476	KGNVCGXYZAYNHJ-UHFFFAOYSA-N	387.335	5.176	5	30	GKBC	
O=[N+]([O-])c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1	38623349	ZMJJCYNCZNOROV-UHFFFAOYSA-N	377.443	6.602	5	30	GKBC	
O=[N+]([O-])c1cc(Cc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cc(C(F)(F)F)c1	2168602	DQZIZMYKVLJZAU-UHFFFAOYSA-N	394.227	5.131	5	30	GKBC	
CC(C)(C)c1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1	2162693	FYIVYADTFJAGSZ-UHFFFAOYSA-N	384.310	5.612	5	30	GKBC	
O=C(Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1	1042572	CLLTWVLBMNFKOT-UHFFFAOYSA-N	380.105	5.140	5	30	GKBC	
CCCC[N+](CCCC)(CCCC)Cc1ccc(C(=O)c2ccccc2)cc1	39184499	VBRCEONPZGNDDE-UHFFFAOYSA-N	380.596	6.635	5	30	GKBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Cl)c(Cl)c1	2162680	ATYAOIMWJXUQGI-UHFFFAOYSA-N	397.092	5.621	5	30	GKBC	
Cc1cc(SCc2nnc(-c3ccc([N+](=O)[O-])c(C)c3)o2)c(C)cc1Cl	1043210	KSFVOXYUQNHRHJ-UHFFFAOYSA-N	389.864	5.516	5	30	GKBC	
O=C(CSCc1csc2ccc(Cl)cc12)Nc1ccc([N+](=O)[O-])cc1	4366212	HJWCGKDJHBAQAM-UHFFFAOYSA-N	392.889	5.335	5	30	GKBC	
O=[N+]([O-])c1cc(Cl)c(-n2cccc2)cc1Sc1ccc(C(F)(F)F)cc1	4336334	LOBSKFFKEOETOH-UHFFFAOYSA-N	398.793	6.209	5	30	GKBC	
Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c(Cl)ccc(C)c2n1	2161407	YFBSCKHKQMNESY-UHFFFAOYSA-N	396.752	6.224	5	30	GKBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Cl)cc1Cl	2162631	RKBGIUBJNWWBTO-UHFFFAOYSA-N	397.092	5.621	5	30	GKBC	
Cc1cc(C)c2c(=O)c(-c3cc(C(=O)O)c4cc5ccccc5cc4n3)coc2c1	4382400	CQOFVNUDNWPMGG-UHFFFAOYSA-N	395.414	5.476	5	30	GKBC	
Cc1cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2cccc(Cl)c2n1	1040658	KBYQXHUOCBVHKC-UHFFFAOYSA-N	382.725	5.916	5	30	GKBC	
O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Sc1ccc(Cl)cc1	2160457	GXTIYPMRYNUMQC-UHFFFAOYSA-N	393.855	6.010	5	30	GKBC	
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)C	84403514	NYGFQRKIKKRNLC-MGYADMTCSA-O	397.668	5.207	5	30	GKBC	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC	206172207	YNMPSKXPGNVMHT-XVTLYKPTSA-O	393.680	6.403	5	30	GKBC	
CCCC[C@H](CC)C[N+](CC)(C[C@@H](CC)CCCC)C[C@H](CC)CCCC	33637622	QQLSRNSHHAHJMZ-KKUQBAQOSA-N	382.741	8.472	5	30	GKBC	
CC[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCC(C)C	5955187	PDPQOUABMCNPBG-UHFFFAOYSA-O	397.712	6.706	5	30	GKBC	
Cc1cc(C)c(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1	1042603	KBXMNJFWCCEZKH-UHFFFAOYSA-N	398.406	5.270	5	30	GKBC	
Cc1cc(-c2nnc(CSc3cccc(C(F)(F)F)c3)o2)ccc1[N+](=O)[O-]	1043212	ZQGMWEYXGPNFDV-UHFFFAOYSA-N	395.362	5.264	5	30	GKBC	
O=[N+]([O-])c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4CC[C@@H]32)cc1	4324451	NVTLULUUOSTOCF-WMZHIEFXSA-N	386.476	6.125	5	30	GKBC	
C[C@]12CC[C@@H]3c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4CC[C@@H]3[C@H]1CC[C@@H]2O	252428740	XZTBAORMDUNJQT-KNOCVWDGSA-N	393.483	5.604	5	30	GKBC	
C[C@]12CC[C@@H]3c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4CC[C@@H]3[C@@H]1CC[C@H]2O	252428738	XZTBAORMDUNJQT-BAHGYDIPSA-N	393.483	5.604	5	30	GKBC	
CCCCc1ccc2cc3c(cc2c1)sc1cc2cc(CCCC)ccc2cc13	221878653	FYHVFSVYUJVBQC-UHFFFAOYSA-N	396.599	9.046	5	30	GKBC	
CC(/C=C/C=C(C)/C=C/C(=O)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)O	4097711	ZVKOASAVGLETCT-UOGKPENDSA-N	380.484	5.722	5	30	GKBC	endogenous,in-man
CCOC(=O)c1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1	1047420	SOBBKZLOYQLZPI-UHFFFAOYSA-N	391.470	5.042	5	30	GKBC	
C(=C(c1ccccc1)c1ccccc1)c1ccc2ccc3cccc4ccc1c2c34	2506529	VJBUNXKPDGBEIW-UHFFFAOYSA-N	380.490	8.173	5	30	GKBC	
COc1ccc(OC)c(Sc2cc(-n3cccc3)c(Cl)cc2[N+](=O)[O-])c1	1043362	DNBHTFHKQFEWCQ-UHFFFAOYSA-N	390.848	5.207	5	30	GKBC	
Cc1ccc(SC(=O)c2ccc(Oc3ccc(Cl)cc3)c([N+](=O)[O-])c2)cc1	2147748	KHBJNGKTGJIGLO-UHFFFAOYSA-N	399.855	6.281	5	30	GKBC	
Cc1ccc(C(=O)C[C@@H](Sc2ccccc2N)c2ccc([N+](=O)[O-])cc2)cc1	1045078	UXGRKXNPHOMTIW-JOCHJYFZSA-N	392.480	5.592	5	30	GKBC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1[N+](=O)[O-]	4300485	IYALGKYWFRZKJW-UHFFFAOYSA-N	392.198	5.117	5	30	GKBC	
O=[N+]([O-])c1ccc([C@H]2CC(c3ccccc3O)=Nc3ccccc3S2)cc1	1043895	METQHUQODPPTSW-OAQYLSRUSA-N	376.437	5.658	5	30	GKBC	
O=[N+]([O-])c1ccc(Sc2cc(Cl)c(Cl)cc2Cl)c([N+](=O)[O-])c1	2144782	OPBXIRRYSHKKTQ-UHFFFAOYSA-N	379.608	5.614	5	30	GKBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1ncc(C(F)(F)F)cc1Cl	4348023	CMDBBBSATYISNP-UHFFFAOYSA-N	385.651	5.424	5	30	GKBC	
Cc1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc(C)c1Cl	2162625	VJQSKRYYJFOCBZ-UHFFFAOYSA-N	390.701	5.584	5	30	GKBC	
O=[N+]([O-])c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4CC[C@H]32)cc1	1028992	NVTLULUUOSTOCF-XXBNENTESA-N	386.476	6.125	5	30	GKBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(C(F)(F)F)cc1	2162692	UQZCZWFOGUDXFU-UHFFFAOYSA-N	396.199	5.333	5	30	GKBC	
Cc1ccc(C(=O)C[C@H](Sc2ccccc2N)c2ccc([N+](=O)[O-])cc2)cc1	1045077	UXGRKXNPHOMTIW-QFIPXVFZSA-N	392.480	5.592	5	30	GKBC	
O=c1oc(C=Cc2ccc(Cl)c([N+](=O)[O-])c2)nc2c(Cl)cc(Cl)cc12	2265272071	UGGQGXGEEQKSOW-UHFFFAOYSA-N	397.601	5.227	5	30	GKBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	4322649	IIUXFQLQAUARRF-UHFFFAOYSA-N	380.200	5.208	5	30	GKBC	
O=C(C=Cc1ccccc1)OCc1cc([N+](=O)[O-])ccc1SC1CCCCC1	2265279561	TZPOHCHMMBAIMI-UHFFFAOYSA-N	397.496	5.776	5	30	GKBC	
c1ccc(CSc2nnc3nc4c5ccccc5c5ccccc5c4nn23)cc1	3120327	XXCHDSRRVGDRAG-UHFFFAOYSA-N	393.475	5.271	5	30	GKBC	
CC(C)COp1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1	263583829	BQZVTCDXJQWGHH-UHFFFAOYSA-N	388.403	7.681	5	30	GKBC	
Cc1cc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl	3118292	HDVIHTGDYLWJGQ-UHFFFAOYSA-N	382.190	6.380	5	30	GKBC	
O=c1c2cccc3c4cccc5c(=O)c6cccc7c8cccc1c8c(c23)c(c54)c67	6567626	LEEJQTWXRMXYIB-UHFFFAOYSA-N	380.402	6.231	5	30	GKBC	
Ic1ccc2c(ccc3ccccc32)c1-c1ccccc1	100040563	LZXQPFNGIRAXQF-UHFFFAOYSA-N	380.228	6.265	5	30	GKBC	
O=[N+]([O-])c1ccc([C@@H]2CC(c3ccccc3O)=Nc3ccccc3S2)cc1	1043896	METQHUQODPPTSW-NRFANRHFSA-N	376.437	5.658	5	30	GKBC	
O=[N+]([O-])c1cccc(-c2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)c1	1040229	MUQXJIHPGMSBSC-UHFFFAOYSA-N	390.346	5.052	5	30	GKBC	
O=C(Nc1csc(C(F)(F)F)c1-c1ccccc1)c1ccc([N+](=O)[O-])s1	36047233	HXJSSUAHEUKNAT-UHFFFAOYSA-N	398.387	5.656	5	30	GKBC	
C[N+](C)(Cc1ccc(C(=O)c2ccccc2)cc1)c1ccc(Br)cc1	38972771	IJSPDBKXDAKECL-UHFFFAOYSA-N	395.320	5.447	5	30	GKBC	
O=[N+]([O-])C1=Cc2cc(Cl)ccc2O[C@H]1c1cccc(Oc2ccccc2)c1	2142938	ZDWVYAXYFHFTIH-NRFANRHFSA-N	379.799	5.884	5	30	GKBC	
CCCC[C@H](CC)C[N+](CC)(C[C@@H](CC)CCCC)C[C@@H](CC)CCCC	33637624	QQLSRNSHHAHJMZ-GSDHBNRESA-N	382.741	8.472	5	30	GKBC	
Cc1c(NC(=O)c2c(F)cccc2F)cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C	4299795	RALXOBLRSBUWDX-UHFFFAOYSA-N	388.414	5.393	5	30	GKBC	
O=C(c1c(F)cccc1Cl)n1c2ccc(F)cc2c2nc3ccccc3nc21	1043423	LMILFULQWMJWAG-UHFFFAOYSA-N	393.780	5.358	5	30	GKBC	
O=C(Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1c(Cl)cccc1Cl	1042564	KKLRXLFNVWJHHP-UHFFFAOYSA-N	380.105	5.140	5	30	GKBC