smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccccc1NC(=O)Nc1ccc(N)cc1 34428909 IKKHARPCQKJHIQ-UHFFFAOYSA-N 241.294 3.221 10 30 BGCC CC[C@@H](NC(C)=O)c1c(O)ccc2ccccc12 44138483 PPEVFUXEFHNDNR-CYBMUJFWSA-N 243.306 3.133 10 30 BGCC Cc1ccc(CNC2CCCCC2)c(O)c1C 200042162 MBBLBWAGDHFMJT-UHFFFAOYSA-N 233.355 3.431 10 30 BGCC [N-]=[N+]=N[C@H]1c2ccccc2C[C@H]1N=[N+]=[N-] 238597654 ZCPUHPXLBBTVAI-BDAKNGLRSA-N 200.205 3.273 10 30 BGCC C[C@H](N(C)Cc1ccc(N)cc1)C(C)(C)C 44415677 XPLBIDDEKDMKPD-NSHDSACASA-N 220.360 3.135 10 30 BGCC [N-]=[N+]=NCc1ccccc1Br 34329749 UQTIJSCAOJIGQZ-UHFFFAOYSA-N 212.050 3.259 10 30 BGCC in-vitro CC(C)(C)c1ccc([C@@H](O)CN=[N+]=[N-])cc1 75456739 SEKBMCYREQIAFY-NSHDSACASA-N 219.288 3.328 10 30 BGCC Cc1ccc(C)n1-c1cc(-c2ccccc2)n[nH]1 155687 QBFRYMGQXIAWHE-UHFFFAOYSA-N 237.306 3.484 10 30 BGCC C[C@H]1CCCN(c2ccc(CN)cc2Cl)C1 62792801 NKYVEBZXFQSYFG-JTQLQIEISA-N 238.762 3.035 10 30 BGCC in-vitro CN(C)c1ccc(/N=N/c2nccs2)c(O)c1 95864843 HEUQJWXRYWVQNM-BUHFOSPRSA-N 248.311 3.330 10 30 BGCC [N-]=[N+]=NCC1CC[C@H]2[C@H](CC1)C2(F)F 1535542799 ZZBJFGWNENQICG-YUMQZZPRSA-N 201.220 3.368 10 30 BGCC Cc1nccn1Cc1c(O)ccc2ccccc12 118679250 HIZADXNOHHWORN-UHFFFAOYSA-N 238.290 3.099 10 30 BGCC Nc1cccc(/N=N/c2cccc(O)c2)c1 2265347416 XECURFCSTDXPLX-CCEZHUSRSA-N 213.240 3.390 10 30 BGCC [N-]=[N+]=NCC(=O)Nc1cc(Cl)cc(Cl)c1 108412178 POJKSBULMVGSME-UHFFFAOYSA-N 245.069 3.242 10 30 BGCC CC[n+]1ccc(/N=N/c2ccccc2)cc1 199861803 HRKFGJSIJFLGNW-UHFFFAOYSA-N 212.276 3.409 10 30 BGCC [N-]=[N+]=NCc1ccc(Br)s1 42390366 KWDGPRKFDFZDPN-UHFFFAOYSA-N 218.079 3.321 10 30 BGCC in-vitro Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1 5331362 FABSKOVJDIDCHX-UHFFFAOYSA-N 232.714 3.095 10 30 BGCC [N-]=[N+]=NCCc1ccc(OC(F)(F)F)cc1 200697108 FWKQWEHUTWCTIA-UHFFFAOYSA-N 231.177 3.438 10 30 BGCC [N-]=[N+]=NC[C@@H]1CC[C@H]2[C@@H](CC1)C2(F)F 1535542798 ZZBJFGWNENQICG-RNLVFQAGSA-N 201.220 3.368 10 30 BGCC Cc1ccc2nc3ccccc3c(N)c2c1 5782114 QQRIRFIZTPHLEM-UHFFFAOYSA-N 208.264 3.279 10 30 BGCC COc1cc(/N=N/c2ccc(N)cc2)ccc1N 135882986 YEWHSVBZJKUKRI-WUKNDPDISA-N 242.282 3.275 10 30 BGCC CCCCSCc1ccc(O)c(O)c1 38417121 PSXICKZTCIRLIC-UHFFFAOYSA-N 212.314 3.131 10 30 BGCC Nc1ccc(Oc2nncc3ccccc23)cc1 33940820 PJIGFAISFSRPCH-UHFFFAOYSA-N 237.262 3.004 10 30 BGCC in-vitro C[C@@H](Oc1ccc(N)cc1)c1ccccc1 19845872 QYAODHFJFSYEMK-LLVKDONJSA-N 213.280 3.409 10 30 BGCC Cc1cc(Cl)ccc1Oc1ccc(N)cn1 92637 DVXVRGGVIMNANI-UHFFFAOYSA-N 234.686 3.418 10 30 BGCC C[C@@H]1CCCN(c2ccc(CN)cc2Cl)C1 62792800 NKYVEBZXFQSYFG-SNVBAGLBSA-N 238.762 3.035 10 30 BGCC in-vitro Cc1ccc(NNc2ccc(N)cc2)cc1 39109408 LTFDTVIYRKUTRC-UHFFFAOYSA-N 213.284 3.016 10 30 BGCC CC[n+]1ccccc1/N=N/c1ccccc1 95931131 DNBGZLULVGSHSK-UHFFFAOYSA-N 212.276 3.409 10 30 BGCC CC(C)Oc1ccccc1Oc1ccc(N)cn1 92626 XWDDOSOCPTUYHK-UHFFFAOYSA-N 244.294 3.243 10 30 BGCC [N-]=[N+]=NCC1CC[C@@H]2[C@@H](CC1)C2(F)F 1535542793 ZZBJFGWNENQICG-HTQZYQBOSA-N 201.220 3.368 10 30 BGCC [O-]/[N+](=N\c1ccc(O)cc1)c1ccc(O)cc1 15778148 VCVDNSCCCADAHZ-YPKPFQOOSA-N 230.223 3.024 10 30 BGCC Cc1cc(C)c2c(c1)[C@@H](N=[N+]=[N-])CCO2 1535543473 YXNNTLWCTDPSBN-JTQLQIEISA-N 203.245 3.437 10 30 BGCC [N-]=[N+]=NC1(c2ccc(F)cc2)CCOCC1 58037889 PKFMWERNGBFMKQ-UHFFFAOYSA-N 221.235 3.142 10 30 BGCC in-vitro Nc1ccc(Oc2nc3ccccc3o2)cc1 38056455 MCQYHZVIZDWZLQ-UHFFFAOYSA-N 226.235 3.202 10 30 BGCC in-vitro CC(C)CC[C@@](C)(O)/N=N/C(C)(C)C 5759203 MDDJNDDOPKOSPR-GXZRWPEMSA-N 200.326 3.382 10 30 BGCC CCCCCCNCc1ccccc1O 1851836 JVFUIBIXLUFIPA-UHFFFAOYSA-N 207.317 3.062 10 30 BGCC CN(C)c1ccc([C@@H]2Nc3ccccc3O2)cc1 144501 YYNNQVWQBKQUGS-OAHLLOKOSA-N 240.306 3.256 10 30 BGCC CC(C)(C)OC(=O)N(CCCN=[N+]=[N-])C1CC1 217818265 DZLNISMVYBJJGQ-UHFFFAOYSA-N 240.307 3.086 10 30 BGCC Clc1ccc(/N=N/c2ncc[nH]2)cc1 4285166 MLYDUQPPEMTRAU-BUHFOSPRSA-N 206.636 3.479 10 30 BGCC Nc1[nH]nc(C2CC2)c1/N=N/c1ccc(F)cc1 4344602 JVUCDMNKYWZUKW-BMRADRMJSA-N 245.261 3.424 10 30 BGCC Cc1ccc(/N=N/c2c(C)nn(C)c2O)cc1 4323388 YPPUPVSIRZPXDQ-BUHFOSPRSA-N 230.271 3.158 10 30 BGCC COc1cccc(Nc2ccc(N)cc2)c1 7276274 HKUTXVKTVXDDRO-UHFFFAOYSA-N 214.268 3.021 10 30 BGCC C[C@H](N=[N+]=[N-])c1c(F)cc(F)cc1F 1536219854 UFUIOQAZGAGXFT-BYPYZUCNSA-N 201.151 3.475 10 30 BGCC CC(C)C[C@@H](CN=[N+]=[N-])NC(=O)OC(C)(C)C 34118021 IPDNKMDGEZFIKS-VIFPVBQESA-N 242.323 3.236 10 30 BGCC COc1ccc(N([N+]#N)c2ccc(N)cc2)cc1 299754703 JAHOEUDCIPAUFA-UHFFFAOYSA-N 241.274 3.184 10 30 BGCC Cc1cc(C(=S)c2ccco2)c(C)o1 1852801 XXLAHGKYYUTSPI-UHFFFAOYSA-N 206.266 3.256 10 30 BGCC CC[C@H](NC(C)=O)c1c(O)ccc2ccccc12 44138480 PPEVFUXEFHNDNR-ZDUSSCGKSA-N 243.306 3.133 10 30 BGCC C[C@@H](N=[N+]=[N-])c1c(F)cc(F)cc1F 1536219855 UFUIOQAZGAGXFT-SCSAIBSYSA-N 201.151 3.475 10 30 BGCC Cc1cc(C(F)(F)F)cc(CN=[N+]=[N-])n1 2265384980 MXHGDBNSCONPSA-UHFFFAOYSA-N 216.166 3.219 10 30 BGCC CN(C)c1ccc([C@H]2Nc3ccccc3O2)cc1 144498 YYNNQVWQBKQUGS-HNNXBMFYSA-N 240.306 3.256 10 30 BGCC [N-]=[N+]=N[C@@H]1CCCC=C1Br 59672584 ABUJKRREYFXJSP-ZCFIWIBFSA-N 202.055 3.128 10 30 BGCC Cc1ccc(/N=N/c2c(C)n[nH]c2O)cc1 100238957 JTUGZYQJTOWKKW-BUHFOSPRSA-N 216.244 3.148 10 30 BGCC C=Cc1ccc2c(c1)C(=O)c1ccccc1C2=O 142775688 IQOUOAIZDKROQT-UHFFFAOYSA-N 234.254 3.105 10 30 BGCC in-vitro [N-]=[N+]=N[C@H]1CCCC=C1Br 59672585 ABUJKRREYFXJSP-LURJTMIESA-N 202.055 3.128 10 30 BGCC CC(C)(C)c1ccc([C@H](O)CN=[N+]=[N-])cc1 75456737 SEKBMCYREQIAFY-LLVKDONJSA-N 219.288 3.328 10 30 BGCC Cc1cc(C)c2c(c1)[C@H](N=[N+]=[N-])CCO2 1535543476 YXNNTLWCTDPSBN-SNVBAGLBSA-N 203.245 3.437 10 30 BGCC CC(C)CC[C@](C)(O)/N=N/C(C)(C)C 5759169 MDDJNDDOPKOSPR-UMAGAQSHSA-N 200.326 3.382 10 30 BGCC C[C@@H](N(C)Cc1ccc(N)cc1)C(C)(C)C 44415679 XPLBIDDEKDMKPD-LLVKDONJSA-N 220.360 3.135 10 30 BGCC COc1cccc(C2(N=[N+]=[N-])CCC2)c1 521399127 JMKZYDBGLVEFTR-UHFFFAOYSA-N 203.245 3.385 10 30 BGCC CCc1cc(Cc2ccc(N)cc2)cc(C)c1N 33610334 XSVKKJLZPRFMCU-UHFFFAOYSA-N 240.350 3.313 10 30 BGCC [N-]=[N+]=NCc1ccccc1OC(F)(F)F 409423085 LLVHFBNHKGYLMR-UHFFFAOYSA-N 217.150 3.396 10 30 BGCC CSc1ncc(-c2ccc(Cl)cc2)n1C 128750 MXBDVGOKPSSVOL-UHFFFAOYSA-N 238.743 3.462 10 30 BGCC Cc1cc(Oc2ccc(N)cn2)ccc1Cl 92669 WLGFEUQNIQLGGZ-UHFFFAOYSA-N 234.686 3.418 10 30 BGCC CSc1ccc(Oc2ccc(N)cn2)cc1 1044658 WCDQHLHSSVLKGO-UHFFFAOYSA-N 232.308 3.178 10 30 BGCC C[C@@H](N=[N+]=[N-])c1ccc(-n2cccn2)c(F)c1 238853372 JKKNOEUNTYNZLF-MRVPVSSYSA-N 231.234 3.383 10 30 BGCC in-vitro Cc1cccc2nc3ccccc3c(N)c12 5782739 QDFZZUZHYOGLPL-UHFFFAOYSA-N 208.264 3.279 10 30 BGCC C[C@H](Oc1ccc(N)cc1)c1ccccc1 19845873 QYAODHFJFSYEMK-NSHDSACASA-N 213.280 3.409 10 30 BGCC