smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)c1cc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(Cl)c1	1037862	PWZZEUOIQFYYKO-UHFFFAOYSA-N	383.187	4.331	5	30	GIBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCC[C@@H](Cn2cccc2)C1	4306692	XRVJVOCUGAZYTM-LBPRGKRZSA-N	398.341	4.240	5	30	GIBC	
O=C(CCC[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	36464350	LDKZFGVWYVWUSG-UHFFFAOYSA-N	391.870	4.438	5	30	GIBC	in-vitro
C[C@@H]1C[C@@H](N2CN=C(SCc3ccc([N+](=O)[O-])cc3)NC2)CC(C)(C)C1	4365429	HPIRSHRPVUJCMB-RHSMWYFYSA-N	376.526	4.219	5	30	GIBC	
Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1	5781561	VWPDFYRRQUHOKR-UHFFFAOYSA-N	382.441	4.299	5	30	GIBC	
CCC(C)(C)OC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=O	3138292	JIZNHUHOVCKFRA-UHFFFAOYSA-N	384.344	4.060	5	30	GIBC	
Cc1nn(Cc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(C)c1Br	1038076	BDLSZVUMZCCCHF-UHFFFAOYSA-N	393.266	4.342	5	30	GIBC	
CC(=O)C(Cc1ccc([N+](=O)[O-])cc1)(Cc1c(F)cccc1Cl)C(C)=O	1048849	ZZRKEHAFLNQXFK-UHFFFAOYSA-N	377.799	4.337	5	30	GIBC	
Cc1c(C)c(C)c(C(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)c(C)c1C	1024158	MSJQRMZMPJHNPE-UHFFFAOYSA-N	398.459	4.465	5	30	GIBC	
Cc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@H]4O)cnc3c3ccccc23)cn1	118820616	JUVQLZBJFOGEEO-XZOQPEGZSA-N	399.494	4.320	5	30	GIBC	
Cc1nn(C)c(NCCSCc2c(Cl)cccc2Cl)c1[N+](=O)[O-]	4323851	CMOPBRSWDCHDIV-UHFFFAOYSA-N	375.281	4.289	5	30	GIBC	
COc1c(Br)csc1-c1nnc(-c2cccc([N+](=O)[O-])c2)o1	1027156	JSDKYEAJSANAEE-UHFFFAOYSA-N	382.195	4.144	5	30	GIBC	
Cc1ccc(Cc2cc3c(=O)n([C@@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1	118820612	JUVQLZBJFOGEEO-PKTZIBPZSA-N	399.494	4.320	5	30	GIBC	
CC(C)(C)c1ccc(NC(=O)N2CCCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1	19834477	WZLRYDZZESQHPJ-UHFFFAOYSA-N	397.479	4.032	5	30	GIBC	
CNc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1[N+](=O)[O-]	89229012	CQGJWPNMUUWFGQ-UHFFFAOYSA-N	379.298	4.233	5	30	GIBC	
CCCSc1ccc([N+](=O)[O-])c(NC(=O)c2nn(-c3ccccc3)nc2C)c1	4300553	UBVVVTDHZQXFDZ-UHFFFAOYSA-N	397.460	4.238	5	30	GIBC	
O=C(c1nc(SCc2ccc([N+](=O)[O-])cc2)n2ccccc12)C(F)(F)F	37866233	MAUBIMDAFZGYSD-UHFFFAOYSA-N	381.335	4.280	5	30	GIBC	
CN(CCCCCCCCCCCC(=O)O)N1Nc2cccc([N+](=O)[O-])c2O1	585138908	URQDIRBJBNGUSE-UHFFFAOYSA-N	394.472	4.364	5	30	GIBC	
O=[N+]([O-])c1ccc(-n2ncc(-c3nnc(-c4ccco4)o3)c2C(F)(F)F)cc1	1027817	GMKYNBCNSLNLGF-UHFFFAOYSA-N	391.265	4.109	5	30	GIBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1ncc2ccccn12	2161400	HYEJPLWXZXPTRT-UHFFFAOYSA-N	384.295	4.321	5	30	GIBC	
Cc1cc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])cc1C	4297025	HJFGQKDPAWILRA-UHFFFAOYSA-N	375.233	4.319	5	30	GIBC	
O=C(Sc1ccccn1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F	1027132	DTXWABVVMFZIFM-UHFFFAOYSA-N	394.334	4.127	5	30	GIBC	
COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CN1CCC[C@H]1[C@@H]3O	28955231	LAWAARLALKUFQQ-CVDCTZTESA-N	379.456	4.030	5	30	GIBC	biogenic,in-vivo
O=[N+]([O-])c1ccccc1SCc1nnc(S)n1-c1ccccc1Cl	1025168	KMQHJONIFBBHPO-UHFFFAOYSA-N	378.866	4.410	5	30	GIBC	
Cc1noc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1[N+](=O)[O-]	4350241	PDFUGQXQJQWLBI-UHFFFAOYSA-N	397.174	4.414	5	30	GIBC	
C[C@H]1C[C@H](N2CN=C(SCc3ccc([N+](=O)[O-])cc3)NC2)CC(C)(C)C1	4365423	HPIRSHRPVUJCMB-YOEHRIQHSA-N	376.526	4.219	5	30	GIBC	
O=C(Oc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1c(F)cccc1F	2162646	DTGQJYOTWIHRAE-UHFFFAOYSA-N	392.192	4.019	5	30	GIBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCC[C@H](Cn2cccc2)C1	4306694	XRVJVOCUGAZYTM-GFCCVEGCSA-N	398.341	4.240	5	30	GIBC	
COc1ccc(OC)c(SCc2nnc(-c3ccc([N+](=O)[O-])c(C)c3)o2)c1	1043209	QGXQJVFVOYVYDD-UHFFFAOYSA-N	387.417	4.263	5	30	GIBC	
C[C@@H]1C[C@H](N2CN=C(SCc3ccc([N+](=O)[O-])cc3)NC2)CC(C)(C)C1	4365420	HPIRSHRPVUJCMB-PBHICJAKSA-N	376.526	4.219	5	30	GIBC	
Nc1ccccc1Sc1ccc(C(=O)c2ccccc2C(=O)O)cc1[N+](=O)[O-]	1036301	UBMAWPQLLCCKAM-UHFFFAOYSA-N	394.408	4.257	5	30	GIBC	
COc1ccccc1NC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	1033171	BZEIFDKFVRGYHV-UHFFFAOYSA-N	386.351	4.353	5	30	GIBC	
C[C@H]1C[C@@H](N2CN=C(SCc3ccc([N+](=O)[O-])cc3)NC2)CC(C)(C)C1	4365431	HPIRSHRPVUJCMB-WMLDXEAASA-N	376.526	4.219	5	30	GIBC	
Cc1cc(C)c(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1	4336303	VZSVQFRJVKPHIZ-UHFFFAOYSA-N	395.381	4.381	5	30	GIBC	
COc1ccc(CN(CC[N+]2(C)CCCCC2)Cc2ccc(OC)cc2)cc1	33638910	UIHVMXWVDVYVKS-UHFFFAOYSA-N	383.556	4.337	5	30	GIBC	
COc1ccccc1C1CCN(c2ccc(C3OCCCO3)cc2[N+](=O)[O-])CC1	4336182	FPESWDGHPGQNAR-UHFFFAOYSA-N	398.459	4.423	5	30	GIBC	
O=C(Nc1cc2cc([N+](=O)[O-])ccc2oc1=O)c1ccc(Cl)c(Cl)c1	1036371	KXCCRDWIWIAPGG-UHFFFAOYSA-N	379.155	4.260	5	30	GIBC	
CCOC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCC	1044025	YQFDMLFDNCXMFT-UHFFFAOYSA-N	375.402	4.099	5	30	GIBC	
Cc1nc(-c2ccc3c(c2)CCO3)sc1C(=O)Nc1cccc([N+](=O)[O-])c1	1046801	VQVNPVLKNVZJES-UHFFFAOYSA-N	381.413	4.214	5	30	GIBC	
O=C(Nc1ccc(F)cc1Br)c1cc2cccc([N+](=O)[O-])c2[nH]1	1040349	HNAILANYKVGGGA-UHFFFAOYSA-N	378.157	4.230	5	30	GIBC	
Cc1ccc(Cc2cc3c(=O)n([C@@H]4CCCC[C@H]4O)cnc3c3ccccc23)cn1	118671001	JUVQLZBJFOGEEO-DHIUTWEWSA-N	399.494	4.320	5	30	GIBC	
Cc1ccc([N+](=O)[O-])c(NC(=O)NC(=O)c2c(Cl)cccc2Cl)c1C	4300443	QHRCYLAXWPSOMG-UHFFFAOYSA-N	382.203	4.480	5	30	GIBC	
CCOC(=O)c1ccc(Cl)cc1Nc1ccc([N+](=O)[O-])cc1C(=O)OCC	4377421	LQIBGHJGSFMSOT-UHFFFAOYSA-N	392.795	4.345	5	30	GIBC	
CCOC(=O)c1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(Cl)c1	1042245	ZKQOJDVYXYDMGT-UHFFFAOYSA-N	384.171	4.298	5	30	GIBC	
O=C(Nc1cc2cc([N+](=O)[O-])ccc2oc1=O)c1ccc(Cl)cc1Cl	1036369	RKZFXDKWMXXYNZ-UHFFFAOYSA-N	379.155	4.260	5	30	GIBC	
COc1ccc(Br)c(-c2nnc(-c3ccccc3[N+](=O)[O-])o2)c1	1044607	GCIOCHKCTAPXHW-UHFFFAOYSA-N	376.166	4.083	5	30	GIBC	
O=C(Nc1ccc(F)cc1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F	1027118	VLQWOPKPGQWBEK-UHFFFAOYSA-N	394.284	4.191	5	30	GIBC