smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCc1nc(C)c(CN=[N+]=[N-])o1 238854595 OLPJMTKTIDAGGP-UHFFFAOYSA-N 180.211 2.746 10 30 AFCC in-vitro CCN1CC=Cc2cc(OC)ccc21 5139657 ZCQFQIMBLGRKHC-UHFFFAOYSA-N 189.258 2.548 10 30 AFCC Cc1ccc([C@H](O)[C@@H](C)N=[N+]=[N-])cc1 130770884 HQVKQTSPBAOAID-PSASIEDQSA-N 191.234 2.727 10 30 AFCC in-vitro [N-]=[N+]=NCCCc1ccccc1 15779471 FWMBBQJILJGRRI-UHFFFAOYSA-N 161.208 2.930 10 30 AFCC CC(C)[C@@H]1C(=O)C[C@H](C)CC1=S 199096284 IDQMNHSQTDWULC-OIBJUYFYSA-N 184.304 2.628 10 30 AFCC [N-]=[N+]=N[C@@H]1CCCc2cccnc21 142734484 OHRZQMSCHXLGEU-MRVPVSSYSA-N 174.207 2.769 10 30 AFCC Cc1cc(O)c(O)c(C(C)C)c1 138598773 HCPUROQJUSURGE-UHFFFAOYSA-N 166.220 2.530 10 30 AFCC [N-]=[N+]=NCc1cccs1 36455624 ARAXHPYIMRBUKY-UHFFFAOYSA-N 139.183 2.558 10 30 AFCC in-vitro CC(C)[C@H]1C(=O)C[C@H](C)CC1=S 199096247 IDQMNHSQTDWULC-XVKPBYJWSA-N 184.304 2.628 10 30 AFCC CN(C)N=Nc1cccc(Cl)c1 263611691 XJRXTTURVBVZRR-UHFFFAOYSA-N 183.642 2.900 10 30 AFCC CC(C)[C@H]1C(=O)C[C@@H](C)CC1=S 199096228 IDQMNHSQTDWULC-XCBNKYQSSA-N 184.304 2.628 10 30 AFCC [N-]=[N+]=NCc1csc(Cl)n1 306815652 CWXSEELWDSHBAR-UHFFFAOYSA-N 174.616 2.607 10 30 AFCC [N-]=[N+]=NC[C@@H]1CC[C@@H]2C[C@@H]2C1 306973993 WALPGCKMZOYFRD-PRJMDXOYSA-N 151.213 2.733 10 30 AFCC c1ccc2c(c1)N[C@H]1CCCC[C@@H]1N2 95923004 GNBVLYVUKDSKIM-RYUDHWBXSA-N 188.274 2.835 10 30 AFCC CC(C)(C)[C@@H]1CNc2ccccc2N1 142472168 NXALAYOFOAIYCZ-NSHDSACASA-N 190.290 2.939 10 30 AFCC CC1(C)CCN(c2ccc(N)cc2)C1 87232421 ZIFSKTYQGDHGBG-UHFFFAOYSA-N 190.290 2.505 10 30 AFCC c1ccc2c(c1)N[C@@H]1CCCC[C@H]1N2 95923005 GNBVLYVUKDSKIM-VXGBXAGGSA-N 188.274 2.835 10 30 AFCC CCc1nc(CN=[N+]=[N-])cs1 42390856 RTEDYAATQTUWPF-UHFFFAOYSA-N 168.225 2.516 10 30 AFCC CC(C)(C)N1CCC(N=[N+]=[N-])CC1 98095759 UVLMTUKDSKFWHX-UHFFFAOYSA-N 182.271 2.560 10 30 AFCC in-vitro [N-]=[N+]=NCc1cc(C(F)(F)F)on1 218611270 HBYQBZOFKZDMBT-UHFFFAOYSA-N 192.100 2.504 10 30 AFCC CC(=O)c1ccc(CN=[N+]=[N-])cc1 197982823 IIKMOGOALQUZKA-UHFFFAOYSA-N 175.191 2.700 10 30 AFCC CCO[C@@H]1CCCC[C@H]1N=[N+]=[N-] 299805442 ONQDWBQCIJRVMI-HTQZYQBOSA-N 169.228 2.644 10 30 AFCC c1ccc2c(c1)N[C@H]1CCCC[C@H]1N2 95923003 GNBVLYVUKDSKIM-TXEJJXNPSA-N 188.274 2.835 10 30 AFCC Cc1nc(C(C)C)oc1CN=[N+]=[N-] 238855246 QYTUVFVNDPQPOU-UHFFFAOYSA-N 180.211 2.917 10 30 AFCC in-vitro [N-]=[N+]=NCCOCC1CCCC1 198865944 LCSNXZSPWXAANW-UHFFFAOYSA-N 169.228 2.504 10 30 AFCC in-vitro C[C@H]1CCC[C@@H](N=[N+]=[N-])C1 70565405 QAPPYSVJIQAPGS-NKWVEPMBSA-N 139.202 2.875 10 30 AFCC C=C(N=[N+]=[N-])c1ccccc1 5369766 CAUJWSPJKGGYDW-UHFFFAOYSA-N 145.165 2.968 10 30 AFCC [N-]=[N+]=NCc1ccc(-n2cccn2)cc1 42391059 WCLZKLODELKDJU-UHFFFAOYSA-N 199.217 2.683 10 30 AFCC in-vitro [N-]=[N+]=NC[C@]12C[C@H]1CCC2(F)F 2265385684 DCJJSAYIXCMARD-PHDIDXHHSA-N 173.166 2.732 10 30 AFCC CC(C)[C@@H]1C(=O)C[C@@H](C)CC1=S 199096265 IDQMNHSQTDWULC-GMSGAONNSA-N 184.304 2.628 10 30 AFCC [N-]=[N+]=NCc1cnn(-c2ccccc2)c1 42390519 ZFNYYHMMXPLFOP-UHFFFAOYSA-N 199.217 2.683 10 30 AFCC in-vitro Cc1ccc([C@@H](O)[C@H](C)N=[N+]=[N-])cc1 130771564 HQVKQTSPBAOAID-WPRPVWTQSA-N 191.234 2.727 10 30 AFCC in-vitro C[C@@H]1CCC[C@H](N=[N+]=[N-])C1 70565402 QAPPYSVJIQAPGS-RQJHMYQMSA-N 139.202 2.875 10 30 AFCC [N-]=[N+]=NC[C@@H]1CCCC1(F)F 252510215 ZEPPXNQEVQIMNG-YFKPBYRVSA-N 161.155 2.732 10 30 AFCC in-vitro CC[C@H](N=[N+]=[N-])c1ccccn1 306828729 IWHRBMQKYNTCJT-ZETCQYMHSA-N 162.196 2.843 10 30 AFCC in-vitro Cc1ccc(Cl)cc1/N=N/NC#N 38604626 PXYNLRQWJQPSSZ-UHFFFAOYSA-N 194.625 2.718 10 30 AFCC CC(C)(C)/N=N/C1(O)CCCCC1 5350840 VZOZJPYUNZSWAC-VAWYXSNFSA-N 184.283 2.890 10 30 AFCC Cc1ccnc2c1C(=O)c1ccccc1-2 1996069 LTVBTVOAUQJJEV-UHFFFAOYSA-N 195.221 2.601 10 30 AFCC Cc1ccc([C@H](O)[C@H](C)N=[N+]=[N-])cc1 130771313 HQVKQTSPBAOAID-WCBMZHEXSA-N 191.234 2.727 10 30 AFCC in-vitro c1ccc(/N=N/c2ncc[nH]2)cc1 4738145 IWKTVWFSQDLTHC-OUKQBFOZSA-N 172.191 2.825 10 30 AFCC CC1(C)CCC[C@@H](CN=[N+]=[N-])O1 714361698 FHQGIIMICYAHDI-ZETCQYMHSA-N 169.228 2.644 10 30 AFCC CC[C@@H](N=[N+]=[N-])c1ccccn1 299805318 IWHRBMQKYNTCJT-SSDOTTSWSA-N 162.196 2.843 10 30 AFCC in-vitro CC(C)(C)OCCCN=[N+]=[N-] 198859631 ATRBZTMEEOSEMY-UHFFFAOYSA-N 157.217 2.502 10 30 AFCC [N-]=[N+]=NC[C@H]1CCCC1(F)F 252510214 ZEPPXNQEVQIMNG-RXMQYKEDSA-N 161.155 2.732 10 30 AFCC in-vitro CC(C)(C)O[C@H]1C[C@H](N=[N+]=[N-])C1 521398935 HJKFFLQEBAOUOJ-LJGSYFOKSA-N 169.228 2.643 10 30 AFCC CC1(C)CCC[C@H](CN=[N+]=[N-])O1 714361697 FHQGIIMICYAHDI-SSDOTTSWSA-N 169.228 2.644 10 30 AFCC [N-]=[N+]=NCc1nc2ccccc2o1 42390606 UIYTUCOKYXTMBP-UHFFFAOYSA-N 174.163 2.638 10 30 AFCC Cc1ccc([C@@H](O)[C@@H](C)N=[N+]=[N-])cc1 130771077 HQVKQTSPBAOAID-SCZZXKLOSA-N 191.234 2.727 10 30 AFCC in-vitro [N-]=[N+]=NCc1cc(-c2ccccc2)n[nH]1 409443435 MWLYIBTZFKFPAX-UHFFFAOYSA-N 199.217 2.887 10 30 AFCC [N-]=[N+]=NC[C@@H]1CC[C@H]2C[C@H]2C1 306973992 WALPGCKMZOYFRD-GJMOJQLCSA-N 151.213 2.733 10 30 AFCC CC(C)(C)c1cc(CN=[N+]=[N-])on1 75514360 RYYLGNCTIKKIMS-UHFFFAOYSA-N 180.211 2.782 10 30 AFCC [N-]=[N+]=NCC[C@@H]1CC1(Cl)Cl 334163870 RJKXDQNRQGWWAO-SCSAIBSYSA-N 180.038 2.881 10 30 AFCC CCN(CC)c1ccc(OC)cc1 22003848 XGSUIJYYBUZUDS-UHFFFAOYSA-N 179.263 2.541 10 30 AFCC Nc1ccc(COC2CCCC2)cc1 22218974 PJOKBXNWJFKWSX-UHFFFAOYSA-N 191.274 2.728 10 30 AFCC in-vitro C[C@@H]1CCC[C@@H](N=[N+]=[N-])C1 70565404 QAPPYSVJIQAPGS-RNFRBKRXSA-N 139.202 2.875 10 30 AFCC CCOP(=O)(CN=[N+]=[N-])OCC 5859480 NLTDIBZJVFRPTB-UHFFFAOYSA-N 193.143 2.520 10 30 AFCC CC(C)(C)CCN=[N+]=[N-] 42391322 JSXWSVUHDJNFKB-UHFFFAOYSA-N 127.191 2.733 10 30 AFCC [N-]=[N+]=NCc1cnccc1Cl 221639007 PBEBYLQHGWEVDP-UHFFFAOYSA-N 168.587 2.545 10 30 AFCC [N-]=[N+]=NC[C@H]1C[C@H]2CC[C@H]1C2 118204503 FHTAPPIGYHTCTM-BIIVOSGPSA-N 151.213 2.733 10 30 AFCC COc1cccc2scc(O)c12 199953852 GIYUYGRDAMFESU-UHFFFAOYSA-N 180.228 2.616 10 30 AFCC c1ccc2o[nH]c3ccc(c1)c32 45814130 PNUABPMSLFPSRJ-UHFFFAOYSA-N 157.172 2.914 10 30 AFCC CC(=O)c1cccc(CN=[N+]=[N-])c1 201906247 PPJXFOOCUKFTMD-UHFFFAOYSA-N 175.191 2.700 10 30 AFCC CCCCCc1cccc(O)c1O 34247331 PDAHWXCWCWIUHA-UHFFFAOYSA-N 180.247 2.831 10 30 AFCC in-vitro [N-]=[N+]=NCC[C@H]1CC1(Cl)Cl 334163869 RJKXDQNRQGWWAO-BYPYZUCNSA-N 180.038 2.881 10 30 AFCC [N-]=[N+]=NC[C@@H]1C[C@H]2CC[C@H]1C2 251022434 FHTAPPIGYHTCTM-FXQIFTODSA-N 151.213 2.733 10 30 AFCC C[C@H]1CCC[C@H](N=[N+]=[N-])C1 70565403 QAPPYSVJIQAPGS-BQBZGAKWSA-N 139.202 2.875 10 30 AFCC CN(C)/C=C/C(=S)c1cccs1 100294444 MBSHHNIEQIPWMI-AATRIKPKSA-N 197.328 2.541 10 30 AFCC C[Si](C)(C)CCN=[N+]=[N-] 223065296 WZXPRAZPJMRNIL-UHFFFAOYSA-N 143.266 2.635 10 30 AFCC [N-]=[N+]=N[C@H]1CCCc2cccnc21 142734707 OHRZQMSCHXLGEU-QMMMGPOBSA-N 174.207 2.769 10 30 AFCC [N-]=[N+]=NC[C@@H]1CC[C@@H]2C[C@H]2C1 306973990 WALPGCKMZOYFRD-BWZBUEFSSA-N 151.213 2.733 10 30 AFCC [N-]=[N+]=NCCC(F)(F)Cl 307431040 WYSJTYZJLVGLES-UHFFFAOYSA-N 155.535 2.518 10 30 AFCC in-vitro [N-]=[N+]=NC[C@@H]1CC[C@H]2C[C@@H]2C1 306973991 WALPGCKMZOYFRD-CSMHCCOUSA-N 151.213 2.733 10 30 AFCC [N-]=[N+]=NCc1cc(-c2ccco2)on1 42390643 IHGPNHLLWNXNTI-UHFFFAOYSA-N 190.162 2.745 10 30 AFCC in-vitro Nc1ccc(Cc2cccs2)cc1 19780203 PIJZLXNJWCKMSA-UHFFFAOYSA-N 189.283 2.921 10 30 AFCC in-vitro