smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Nc1nc(N)c(N=Nc2ccc(Cl)cc2Cl)c(N)n1 255973682 GELKBEAHMREOLC-UHFFFAOYSA-N 298.137 2.945 10 30 CFCC Nc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1O 38646964 KAIXUKQIBZNQND-CCEZHUSRSA-N 293.304 2.637 10 30 CFCC CC(=O)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1ccccc1O 44138457 IQIXCWQBVBEBGJ-HNNXBMFYSA-N 286.287 2.526 10 30 CFCC CN(C)c1ccc(/C=C/c2cc(N)c([N+](=O)[O-])cc2N)cc1 22010091 HEHZQHZNCCXOGJ-ZZXKWVIFSA-N 298.346 2.996 10 30 CFCC COC(=O)c1c(C)[nH]c(C)c1/C=C1\C(=O)Nc2ccccc21 12340467 QWJROGLYZJCBCH-JYRVWZFOSA-N 296.326 2.911 10 30 CFCC CCOc1cccc2c1N[C@@H](C(=O)O)[C@H]1CC=C[C@@H]21 216194342 GRFQAIBGNQTAEC-NURSFMCSSA-N 259.305 2.624 10 30 CFCC COc1cccc(C2C(=O)c3ccccc3C2=O)c1 100221397 XXPPGMWCUVQEEI-UHFFFAOYSA-N 252.269 2.858 10 30 CFCC CC(C)Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O 34064707 XESMZIWBJZMRDK-UHFFFAOYSA-N 280.327 2.865 10 30 CFCC COc1c(C)cc2c(c1OC)C(=O)c1ccccc1C2=O 13334363 YHRBISPBNCKHNH-UHFFFAOYSA-N 282.295 2.788 10 30 CFCC CSc1nnc(Sc2ncc([N+](=O)[O-])s2)s1 4394841 NNMAOGUXRCJFIY-UHFFFAOYSA-N 292.392 2.776 10 30 CFCC COc1cc(Cl)ccc1N=NN1CCOCC1 95628838 GOGHUEKFBZOZKN-UHFFFAOYSA-N 255.705 2.680 10 30 CFCC O=C1CSC(=S)N1CCc1ccc(Cl)cc1 1041409 VHXMACYSIPSYKB-UHFFFAOYSA-N 271.794 2.743 10 30 CFCC CCN(CC)c1ccc(/N=N/[C@@H]2N(C)C=NN2C)cc1 5139428 QNLALUUFWRGCOR-UVTIVQHFSA-N 274.372 2.721 10 30 CFCC CCOc1cccc2c1C(=O)c1ccccc1C2=O 39262871 VQWLIXVDEFFMBA-UHFFFAOYSA-N 252.269 2.861 10 30 CFCC CCCCCOC(=O)/C=C/c1ccc(O)c(O)c1 34463643 ULPIXLKKVGJPCT-SOFGYWHQSA-N 250.294 2.844 10 30 CFCC CCN1C(=O)/C(=C\C=C2\CCCN2CC)SC1=S 100114619 KKACEFKPAJPBRW-BDLVGCLISA-N 282.434 2.750 10 30 CFCC CC(C)(C)c1n[nH]c(Sc2ncc([N+](=O)[O-])s2)n1 2576331 QGUZNPFKHBWXHD-UHFFFAOYSA-N 285.354 2.618 10 30 CFCC c1ccc2c(c1)N[C@H]([C@@H]1CCCO1)[C@H]([C@@H]1CCCO1)N2 96334622 INUYFOGTVMHOBI-YHUYYLMFSA-N 274.364 2.619 10 30 CFCC O=C1c2ccccc2C(=O)C1c1ccccc1[N+](=O)[O-] 100221390 BOIMLYGQWHWRER-UHFFFAOYSA-N 267.240 2.758 10 30 CFCC CCCc1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O 32264152 OHUBYUXLAQDHLF-UHFFFAOYSA-N 282.295 2.826 10 30 CFCC CC1(C)O[C@@H]2[C@H](O1)c1ccccc1[C@H](N=[N+]=[N-])[C@H]2O 2265352083 PXFMQCCVOKGIBN-QCNOEVLYSA-N 261.281 2.605 10 30 CFCC Clc1ccc(-c2noc(-c3csnn3)n2)cc1 106124 ORGWBXDMVHEDHP-UHFFFAOYSA-N 264.697 2.909 10 30 CFCC Cn1c(/C=C/C=C/N2CCCC2)nc2ccccc2c1=O 59602423 IPVUQJUHRMMYAN-ZVSIBQGLSA-N 281.359 2.556 10 30 CFCC CSc1ccccc1C(=O)N1CCSCC1 172824 XIDHCRJRMICVCL-UHFFFAOYSA-N 253.392 2.598 10 30 CFCC Cc1nn(C)c(O)c1/N=N\c1ccc2c(c1)COCO2 4709796 NWMNVCRSDOULMY-PFONDFGASA-N 274.280 2.716 10 30 CFCC c1ccc2c(c1)N[C@H]([C@@H]1CCCO1)[C@@H]([C@@H]1CCCO1)N2 96334626 INUYFOGTVMHOBI-CAOSSQGBSA-N 274.364 2.619 10 30 CFCC COCc1nn(C)c(O)c1/N=N/c1ccc(C)cc1 4323476 LCQYFMGLGCTYJK-CCEZHUSRSA-N 260.297 2.996 10 30 CFCC CC1(C)OC(=O)C(=Cc2cc3ccccc3o2)C(=O)O1 109523 DFNSEZGXODJEGV-UHFFFAOYSA-N 272.256 2.652 10 30 CFCC Cc1nn(C)c(O)c1/N=N/c1ccc([N+](=O)[O-])cc1 4389860 HTDVJTFLFJJPGW-OUKQBFOZSA-N 261.241 2.758 10 30 CFCC CCO/C=C1/C(=O)N(c2cccc(Cl)c2)N=C1C 12339259 TYROOILAWSPNGY-XYOKQWHBSA-N 264.712 2.983 10 30 CFCC c1ccc2c(c1)N[C@H]([C@@H]1CCCO1)[C@@H]([C@H]1CCCO1)N2 263589336 INUYFOGTVMHOBI-QKPAOTATSA-N 274.364 2.619 10 30 CFCC O=c1c(-c2ccccc2)coc2c(O)c(O)ccc12 6557715 HNPAPWSBQJTTPD-UHFFFAOYSA-N 254.241 2.871 10 30 CFCC O=C1CSC(=S)N1c1c(F)cccc1Cl 1045878 UFRQPJKESLMTDW-UHFFFAOYSA-N 261.730 2.844 10 30 CFCC COc1ccc(-c2coc3c(O)c(O)ccc3c2=O)cc1 6484557 DLXIJJURUIXRFK-UHFFFAOYSA-N 284.267 2.880 10 30 CFCC biogenic,in-vitro CCN(CC)c1ccc(/N=N/[C@H]2N(C)C=NN2C)cc1 5139429 QNLALUUFWRGCOR-VUAZUDAXSA-N 274.372 2.721 10 30 CFCC c1ccc2c(c1)N[C@H]([C@@H]1CCCO1)[C@H]([C@H]1CCCO1)N2 263589337 INUYFOGTVMHOBI-SYMSYNOKSA-N 274.364 2.619 10 30 CFCC CS(=O)(=O)c1cc(CN=[N+]=[N-])cc(C(F)(F)F)c1 238852501 GHYPDWKBDTYUBQ-UHFFFAOYSA-N 279.243 2.919 10 30 CFCC CSC1=NC(=O)C(=Cc2ccc3c(c2)OCO3)S1 2265278822 XOBQIOWTTBOWOA-UHFFFAOYSA-N 279.342 2.749 10 30 CFCC COc1ccc2c(c1)CCCN2CCN1CCCCC1 33638997 CCBNPLHXUVSLCQ-UHFFFAOYSA-N 274.408 2.934 10 30 CFCC CN(C)/C=C1/C(=O)N(c2ccccc2)N=C1C(C)(C)C 100250771 QTKHCBIFVXCEJD-ACCUITESSA-N 271.364 2.881 10 30 CFCC CC(C)[C@@H](CO)C[C@H](N=[N+]=[N-])[C@@H]1C[C@@H](C(C)C)C(=O)O1 40435190 IUZPWMCWCQNCET-VOAKCMCISA-N 283.372 2.908 10 30 CFCC O=C1NNC(c2ccccc2)=N/C1=C\c1ccc(Cl)cc1 33384360 DWOAQLYZTSVIIZ-UVTDQMKNSA-N 297.745 2.762 10 30 CFCC CSc1ccc(C=C2C(=O)OC(C)(C)OC2=O)s1 109225 PQLNKEIQOHVVJA-UHFFFAOYSA-N 284.358 2.690 10 30 CFCC Oc1ccc([C@@H]2COc3cc(O)c(O)cc3C2)cc1 6093295 NLIIKGCVOJPMQB-NSHDSACASA-N 258.273 2.522 10 30 CFCC CCN(CC)c1ccc(/N=N/C2=NN(C)CN2C)cc1 38595417 GSYGZZDGCVNSIQ-FOCLMDBBSA-N 274.372 2.722 10 30 CFCC CCOC(=O)CSC(=S)NCc1ccc(C)cc1 4371708 FIESQCIIHMUSLD-UHFFFAOYSA-N 283.418 2.666 10 30 CFCC CSc1ccc(/C=C2\C(=O)N(C)N=C2C)s1 17860014 ULISMHXMJFEXBU-TWGQIWQCSA-N 252.364 2.701 10 30 CFCC N#CN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccccc1 96347733 XVMDPXFZGPEZMZ-VQHVLOKHSA-N 280.283 2.625 10 30 CFCC CC1(C)OC(=O)C(=Cc2ccc(Cl)s2)C(=O)O1 109538 OHQXZEHBLNBVDP-UHFFFAOYSA-N 272.709 2.621 10 30 CFCC Cc1ccc(/N=N/c2c(C)c(C#N)c(O)[nH]c2=O)cc1 111484814 GQTIFDAKWBGUAT-ISLYRVAYSA-N 268.276 2.984 10 30 CFCC Cc1onc2c3c(ccc12)C(=O)c1ccccc1C3=O 6069260 IGPNWOMDIBWEAT-UHFFFAOYSA-N 263.252 2.912 10 30 CFCC Oc1ccc([C@H]2COc3cc(O)c(O)cc3C2)cc1 6093227 NLIIKGCVOJPMQB-LLVKDONJSA-N 258.273 2.522 10 30 CFCC Nc1ccc(-c2ccccc2/N=N/S(=O)(=O)O)cc1 263584599 XBZHUBAJMXGFMK-CCEZHUSRSA-N 277.305 2.822 10 30 CFCC in-vitro CC1(C)OC(=O)C(=CNc2ccc(F)c(Cl)c2)C(=O)O1 124814 KRCFFNRVUVMKQB-UHFFFAOYSA-N 299.685 2.611 10 30 CFCC CN(C)c1ccc(/N=N\c2sc(N(C)C)n[n+]2C)cc1 38605042 LLXWTGHZUVRVRD-UHFFFAOYSA-N 291.404 2.515 10 30 CFCC CN(C)/C=C1\SC(=S)N(c2ccc(F)cc2)C1=O 1045947 AJPRAEQZAMPQCB-YFHOEESVSA-N 282.365 2.593 10 30 CFCC N=c1nc(-c2cncs2)c2c([nH]1)CN(c1ccccc1)C2 536558967 OIXFFOKFVFPSHD-UHFFFAOYSA-N 295.371 2.533 10 30 CFCC CO/C=C1\SC(=S)N(CCc2ccccc2)C1=O 1045113 RWFGJKYSSBGCSI-LUAWRHEFSA-N 279.386 2.577 10 30 CFCC CN(C)c1ccc(N(C)C)c2c1C(=O)c1ccccc1C2=O 5115357 OZMLRWPLFYWTPG-UHFFFAOYSA-N 294.354 2.594 10 30 CFCC CC(=O)N[C@H](c1ccc([N+](=O)[O-])cc1)c1ccccc1O 44138459 IQIXCWQBVBEBGJ-OAHLLOKOSA-N 286.287 2.526 10 30 CFCC CCO/C=C1\SC(=S)N(CCc2ccccc2)C1=O 2799103 NOPWLPLYQGXTLE-BENRWUELSA-N 293.413 2.967 10 30 CFCC Cc1cccc2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12 72194128 HYAMNVOTLYWGGU-UHFFFAOYSA-N 284.267 2.885 10 30 CFCC CC(C)(C)OC(=O)NC1CCN(c2ccc(N)cc2)CC1 142721944 LWNOWFDLCFGFDH-UHFFFAOYSA-N 291.395 2.762 10 30 CFCC O=C1NNC(c2ccccc2)=N/C1=C\c1ccccc1Cl 1036614 RUGSIQKFHUXLLX-UVTDQMKNSA-N 297.745 2.762 10 30 CFCC