smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[C@H](c1ccco1)N2 441086 BZONWBSZJWKHKQ-QGZVFWFLSA-N 299.414 5.378 10 50 CKCA CCc1ccc(/N=N/c2ccc(N(CC)CC)cc2)cc1 4772939 PQPOCSPPXRINCI-FMQUCBEESA-N 281.403 5.511 10 50 CKCA Nc1ccc2ccccc2c1/N=N/c1ccccc1Cl 3880682 HAYKTOHJWWAIGF-FMQUCBEESA-N 281.746 5.491 10 50 CKCA CC(C)C[C@H](C)Nc1ccc(Nc2ccccc2)cc1 2031077 ZZMVLMVFYMGSMY-HNNXBMFYSA-N 268.404 5.277 10 50 CKCA Oc1ccc2ccccc2c1N=Nc1ccc(Cl)cn1 255974372 GLVGIWOEYVSICM-UHFFFAOYSA-N 283.718 5.009 10 50 CKCA C[C@H](Nc1cccc2ccccc12)c1cc(Cl)ccc1O 616857 XQCMRFMFGNFTGL-LBPRGKRZSA-N 297.785 5.372 10 50 CKCA Cc1ccccc1Sc1ccccc1-n1c(C)ccc1C 400052 YTSURFAWTVUPTE-UHFFFAOYSA-N 293.435 5.554 10 50 CKCA CSc1ccc(C2Nc3cccc4cccc(c34)N2)cc1 28678 ZGSXAZRGUJZVBY-UHFFFAOYSA-N 292.407 5.098 10 50 CKCA Nc1ccc(/N=N/c2cccc3ccccc23)c2ccccc12 5422395 SILZUVHOJDAKAS-GHVJWSGMSA-N 297.361 5.991 10 50 CKCA Oc1ccc2ccccc2c1/N=N/c1ccc(Cl)cn1 150089275 GLVGIWOEYVSICM-VHEBQXMUSA-N 283.718 5.009 10 50 CKCA CN(C)c1ccc(N=Nc2c(O)ccc3ccccc23)cc1 256756685 KSGXGIDRHWKRFO-UHFFFAOYSA-N 291.354 5.027 10 50 CKCA c1ccc(COc2ccc(/N=N/c3ccccc3)cc2)cc1 34165332 SDKQJMOEGSAXET-QZQOTICOSA-N 288.350 5.681 10 50 CKCA in-vitro Cc1ccccc1N=Nc1c(O)ccc2ccccc12 242425601 BQFCCCIRTOLPEF-UHFFFAOYSA-N 262.312 5.269 10 50 CKCA CC(=O)Oc1c(/N=N/c2ccccc2)ccc2ccccc12 5002583 FWOUKWJGRCTXND-FMQUCBEESA-N 290.322 5.181 10 50 CKCA Cc1nn(-c2ccccc2)c(Cl)c1/N=N/c1ccccc1 4948358 ABWUGKKYCJKJKE-VHEBQXMUSA-N 296.761 5.250 10 50 CKCA CC1CCN(c2ccc(/N=N/c3ccccc3)cc2)CC1 4774705 CULNPKIJTIUIPQ-FMQUCBEESA-N 279.387 5.338 10 50 CKCA c1ccc(/N=N/c2ccc(N3CCCCCC3)cc2)cc1 4774694 FOSFMXOCRRIKDL-FMQUCBEESA-N 279.387 5.482 10 50 CKCA Cc1ccc(C)n1-c1ccc(Sc2ccccc2)cc1 400051 AFROKHZQFBSHRU-UHFFFAOYSA-N 279.408 5.245 10 50 CKCA CN(C)c1ccc(C=C2c3ccccc3-c3ccccc32)cc1 1724435 GAYAMEKFIBYRJW-UHFFFAOYSA-N 297.401 5.322 10 50 CKCA Oc1ccc(-c2ccccc2)cc1/N=N/c1ccccc1 4990035 DGAHOTBNVZXWOG-FMQUCBEESA-N 274.323 5.475 10 50 CKCA C[C@@]12CC[C@@H](N=[N+]=[N-])C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C=CC[C@H]12 253502047 ZWFQFSKOLDXWJT-WMJYKOSISA-N 299.462 5.874 10 50 CKCA CN(C)c1ccc2ccccc2c1/N=N/c1ccccc1 2325809679 WRWZFRWUTOJZOO-FMQUCBEESA-N 275.355 5.321 10 50 CKCA Clc1ccc(/N=N/c2ccc(Cl)cc2)cc1 18086701 XHQLXCFUPJSGOE-FOCLMDBBSA-N 251.116 5.409 10 50 CKCA C[C@]12C=CC[C@@H]1[C@@H]1CC[C@H]3C[C@H](N=[N+]=[N-])CC[C@@]3(C)[C@@H]1CC2 253502040 ZWFQFSKOLDXWJT-JUZIFECCSA-N 299.462 5.874 10 50 CKCA Cc1ccc(/N=N/c2c(O)ccc3ccccc23)c(C)c1 3861451 JBTHDAVBDKKSRW-FMQUCBEESA-N 276.339 5.578 10 50 CKCA in-vitro CC(C)(C)C1CCC2(CC1)Nc1cccc3cccc(c13)N2 2297536 NGTIGGLDTVHXJM-UHFFFAOYSA-N 294.442 5.610 10 50 CKCA Cc1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1 4774713 GZMRBDZCNOPDSR-QURGRASLSA-N 287.366 6.154 10 50 CKCA Cc1cc(O)cc(C)c1/N=N/c1cccc2ccccc12 4100722 CKLRNEUSRAHUFY-FMQUCBEESA-N 276.339 5.578 10 50 CKCA Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1 245189269 JBTHDAVBDKKSRW-UHFFFAOYSA-N 276.339 5.578 10 50 CKCA c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1 18066675 VXLFYNFOITWQPM-QZQOTICOSA-N 273.339 5.846 10 50 CKCA CCOc1ccc(/N=N/c2ccc(C)cc2)cc1C 4774519 ZLJMDPZQRVJWOP-ISLYRVAYSA-N 254.333 5.118 10 50 CKCA CN(C)c1ccc(/C=C/C=C/C=C/c2ccccc2)cc1 2568342 QNBRWGUCMQGGDA-YPXUENLVSA-N 275.395 5.035 10 50 CKCA CCCCCC[C@H](CCCC)COc1ccc(N)cc1 2165118 HTEJOYJLXZBZGD-INIZCTEOSA-N 277.452 5.424 10 50 CKCA CCN(CC)c1ccc(/N=N/c2ccc(C(C)=O)cc2)cc1 4774746 LUAIMNWRBPKYDJ-FMQUCBEESA-N 295.386 5.151 10 50 CKCA CCN(CC)c1ccc(/N=N/c2cccc(Cl)c2)cc1 4774735 VHOBVIOLVNXAEQ-VHEBQXMUSA-N 287.794 5.602 10 50 CKCA CCN(CC)c1ccc(N=Nc2ccc(F)cc2)cc1 254395976 CJJHQGMPOHDAEG-UHFFFAOYSA-N 271.339 5.087 10 50 CKCA Cc1noc(/C=C/c2ccccc2)c1/N=N/c1ccccc1 22342977 YPCXRTJHDRMKIL-QUEOXJACSA-N 289.338 5.569 10 50 CKCA Fc1cccc(Cl)c1C1Nc2cccc3cccc(c23)N1 28673 RZKKGVHUAWXVGC-UHFFFAOYSA-N 298.748 5.169 10 50 CKCA CCCC(=O)Nc1cc(C)ccc1/N=N/c1ccc(C)cc1 18045299 LRRGWTBYUQFSFV-QZQOTICOSA-N 295.386 5.457 10 50 CKCA Cc1ccc(Cl)c(/N=N/c2c(O)ccc3ccccc23)c1 4949075 UKVNUKCCXANMSX-FMQUCBEESA-N 296.757 5.923 10 50 CKCA c1ccc2cc(/N=N/c3ccc4ccccc4c3)ccc2c1 18097021 GSCOATNEHHMXKY-QURGRASLSA-N 282.346 6.408 10 50 CKCA CN(c1ccccc1)c1c2ccccc2nc2ccccc12 4531840 QFDWBAUFLAKSKK-UHFFFAOYSA-N 284.362 5.156 10 50 CKCA C[C@]12CC[C@@H](N=[N+]=[N-])C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)C=CC[C@H]12 253502045 ZWFQFSKOLDXWJT-UDCICVEGSA-N 299.462 5.874 10 50 CKCA CCN(CC)c1ccc(/N=N/c2ccc(F)cc2F)cc1 4774744 VSEKWLHSSZNAHC-FMQUCBEESA-N 289.329 5.226 10 50 CKCA Oc1c(/N=N/c2ccc(Cl)cn2)ccc2ccccc12 5518418 LXXDJFPIXGHIQY-VHEBQXMUSA-N 283.718 5.009 10 50 CKCA COc1ccc(/N=N/c2ccccc2)c2ccccc12 4829931 DPJLHOWRSVQVIO-VHEBQXMUSA-N 262.312 5.264 10 50 CKCA c1ccc(CNc2c3ccccc3nc3ccccc23)cc1 9082847 BCTFNTVNBAELQN-UHFFFAOYSA-N 284.362 5.000 10 50 CKCA CC(=O)n1cc(/N=N/c2ccc(Cl)cc2)c2ccccc21 4170746 OVUDTTOAROPZEN-VHEBQXMUSA-N 297.745 5.370 10 50 CKCA Cc1cc(C)c(C)c(/N=N/c2nc3ccccc3n2C)c1C 100454474 IIHHVYXVCPEGMQ-QZQOTICOSA-N 292.386 5.222 10 50 CKCA Cc1ccc(/N=N/c2cc(C(C)(C)C)ccc2O)cc1 5543326 CIJGCTMDYVAAHC-VHEBQXMUSA-N 268.360 5.414 10 50 CKCA COc1ccc(C)cc1/N=N/c1c(O)ccc2ccccc12 4949282 GWDHYAASZOWIJD-FMQUCBEESA-N 292.338 5.278 10 50 CKCA CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[C@@H](c1ccco1)N2 441087 BZONWBSZJWKHKQ-KRWDZBQOSA-N 299.414 5.378 10 50 CKCA CCCCCC[C@@H](CCCC)COc1ccc(N)cc1 2165117 HTEJOYJLXZBZGD-MRXNPFEDSA-N 277.452 5.424 10 50 CKCA Cc1ccc2cc(/N=N/c3ccc(N(C)C)cc3)ccc2n1 5019293 DEFNPCNUDYIKAM-QZQOTICOSA-N 290.370 5.025 10 50 CKCA CCN(CC)c1ccc(N=Nc2ccc(C)cc2)cc1 98044840 PLMSBTMZGPIOAZ-UHFFFAOYSA-N 267.376 5.257 10 50 CKCA Cc1ccc(Cl)cc1/N=[N+](\[O-])c1cccc(Cl)c1 4100712 XTWQAUHRNOKFKD-MSUUIHNZSA-N 281.142 5.228 10 50 CKCA Nc1ccc(/N=N/c2cccc3cnccc23)c2ccccc12 71771185 RKJPQNFXICWVLB-GHVJWSGMSA-N 298.349 5.386 10 50 CKCA Cc1ccc(/N=N/c2cc(Cl)c3ccccc3c2N)cc1 4100731 AUYQITFJBRADIB-QZQOTICOSA-N 295.773 5.799 10 50 CKCA CCCCc1ccc(N=Nc2ccc(O)cc2)cc1 254762936 FIWNTOUHYJJODB-UHFFFAOYSA-N 254.333 5.150 10 50 CKCA Fc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1Cl)N2 250200896 QVDQZGUDCMASFY-SNUQEOBHSA-N 299.776 5.306 10 50 CKCA Cc1c(C)c(N=Nc2ccccc2)c(C)c(C)c1O 254498551 GFBMQRZQDSJVCU-UHFFFAOYSA-N 254.333 5.041 10 50 CKCA Cc1cc(O)cc(C)c1/N=N/c1ccc2ccccc2c1 4100715 XVLDHBCDNAEYAU-FMQUCBEESA-N 276.339 5.578 10 50 CKCA Cc1ccc(/N=N/c2ccc(N3CCCCCC3)cc2)cc1 4774696 ADCRBSUIUXLQTK-QZQOTICOSA-N 293.414 5.791 10 50 CKCA CCN(CC)c1ccc(N=Nc2cccc(F)c2)cc1 254406362 WBAPZYAUNDQWNB-UHFFFAOYSA-N 271.339 5.087 10 50 CKCA Cc1cc2c(n1-c1ccc(C(C)C)cc1)CC(C)(C)CC2=O 2512812 XLMYVHVPRBSNDI-UHFFFAOYSA-N 295.426 5.064 10 50 CKCA Clc1ccccc1C1Nc2cccc3cccc(c23)N1 228764 VFCSCFYJARCXSF-UHFFFAOYSA-N 280.758 5.029 10 50 CKCA CCN(CC)c1ccc(/N=N/c2ccccc2Cl)cc1 4774739 SHFWRGJYRGGAPM-VHEBQXMUSA-N 287.794 5.602 10 50 CKCA CCOc1ccc(/N=N/c2ccc(O)c3ccccc23)cc1 4544569 JSEYDVLGSMLKDL-FMQUCBEESA-N 292.338 5.360 10 50 CKCA Clc1ccc(N=Nc2ccc(Cl)cc2)cc1 252438312 XHQLXCFUPJSGOE-UHFFFAOYSA-N 251.116 5.409 10 50 CKCA Cn1c(/N=N/c2cccc3ccccc23)nc2ccccc21 3876482 FTUCRGPCELVNDU-QZQOTICOSA-N 286.338 5.142 10 50 CKCA CCc1ccccc1Nc1c2ccccc2nc2ccccc12 3953563 DWLAHKOXIWDSBT-UHFFFAOYSA-N 298.389 5.694 10 50 CKCA c1ccc2cc3nc4c(ccc5ccccc54)nc3cc2c1 4952722 ODLHXFVIVDITKP-UHFFFAOYSA-N 280.330 5.089 10 50 CKCA C[C@]12CC[C@@H](N=[N+]=[N-])C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@H]12 253531209 ZWFQFSKOLDXWJT-DWQYQCALSA-N 299.462 5.874 10 50 CKCA biogenic ClC(Cl)=CN=Nc1ccc(Cl)cc1Cl 254398686 PODGOMIYICKHFP-UHFFFAOYSA-N 269.946 5.354 10 50 CKCA CC(C)C[C@@H](C)Nc1ccc(Nc2ccccc2)cc1 2031075 ZZMVLMVFYMGSMY-OAHLLOKOSA-N 268.404 5.277 10 50 CKCA CCN(CC)c1ccc(/N=N/c2ccc(Cl)cc2)cc1 4774749 JPSIGBPVFZRYFI-VHEBQXMUSA-N 287.794 5.602 10 50 CKCA Nc1ccc2ccccc2c1/N=N/c1ccc2ccccc2c1 4100719 FFRDJVXTPLFGCD-GHVJWSGMSA-N 297.361 5.991 10 50 CKCA Oc1ccccc1CNc1ccc(C2CCCCC2)cc1 135857 LQLXMQGMWDRSEW-UHFFFAOYSA-N 281.399 5.052 10 50 CKCA Fc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2 1053933 QVDQZGUDCMASFY-FHSNZYRGSA-N 299.776 5.306 10 50 CKCA Fc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Cl)N2 111440691 QVDQZGUDCMASFY-VBHSOAQHSA-N 299.776 5.306 10 50 CKCA C[N+](C)(C)c1ccc(/C=C/C=C/C=C/c2ccccc2)cc1 4521449 RHDOPAJODJADMB-NDYXBGDESA-N 290.430 5.166 10 50 CKCA in-vitro C[C@]12CC[C@@H](N=[N+]=[N-])C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C=CC[C@H]12 253502038 ZWFQFSKOLDXWJT-HZFWPQPFSA-N 299.462 5.874 10 50 CKCA C[C@]12CC[C@@H](N=[N+]=[N-])C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)C=CC[C@H]12 253531210 ZWFQFSKOLDXWJT-LPJTWDLVSA-N 299.462 5.874 10 50 CKCA biogenic Fc1cccc(/N=N/Nc2ccc(Cl)c(Cl)c2)c1 4737448 DHYUZGSQWCGEJA-UHFFFAOYSA-N 284.121 5.243 10 50 CKCA Cc1cccc2c(Nc3ccccc3)c3ccccc3nc12 4181017 LMMUAKMOXPUBDN-UHFFFAOYSA-N 284.362 5.440 10 50 CKCA Cc1cccc(Nc2c3ccccc3nc3ccccc23)c1 3896839 ZLGLISLOMNTCQB-UHFFFAOYSA-N 284.362 5.440 10 50 CKCA Cc1cccc2c(N(C)c3ccccc3)c3ccccc3nc12 4981641 CYCLPASDCGWCLS-UHFFFAOYSA-N 298.389 5.464 10 50 CKCA CC(=O)c1ccc(/N=N/c2c(O)ccc3ccccc23)cc1 5006988 SSMUZAHROYORIJ-FMQUCBEESA-N 290.322 5.163 10 50 CKCA Clc1cccc(C2Nc3cccc4cccc(c34)N2)c1 28672 XCXOXFRTKQREIB-UHFFFAOYSA-N 280.758 5.029 10 50 CKCA Clc1ccc(C2Nc3cccc4cccc(c34)N2)cc1 28680 KYZVDBPJDCCYMN-UHFFFAOYSA-N 280.758 5.029 10 50 CKCA C/C=C/C(=O)Nc1cc(C)ccc1/N=N/c1ccc(C)cc1 4793162 NIJYRJKZRWYMSE-AUAYBLQMSA-N 293.370 5.233 10 50 CKCA Oc1c(/N=N/c2ccccc2)c2ccccc2c2ccccc12 18206013 WAVHCKVIMLPQQP-QURGRASLSA-N 298.345 6.114 10 50 CKCA Oc1c(/N=N/c2ccc(Cl)cc2)ccc2ccccc12 4100726 LQGZWKYUPOEIJS-VHEBQXMUSA-N 282.730 5.614 10 50 CKCA Cc1ccc(-c2ccccc2)n1-c1ccc2ncccc2c1 1418647 ASEATLWMKJRCMU-UHFFFAOYSA-N 284.362 5.001 10 50 CKCA c1ccc2c(C3Nc4cccc5cccc(c45)N3)cccc2c1 1088900 XNRWRUGPZXNKKK-UHFFFAOYSA-N 296.373 5.529 10 50 CKCA Oc1c(Cl)cc(/N=N/c2ccccc2)cc1Cl 4582971 HRLZISUICSZYBI-FOCLMDBBSA-N 267.115 5.114 10 50 CKCA C[C@@]12C=CC[C@@H]1[C@H]1CC[C@H]3C[C@H](N=[N+]=[N-])CC[C@]3(C)[C@@H]1CC2 252441515 ZWFQFSKOLDXWJT-GVIBCLJVSA-N 299.462 5.874 10 50 CKCA biogenic CCOc1ccc(/N=N/c2ccccc2)c2ccccc12 4829933 DEVHJQBEBOZDPX-FMQUCBEESA-N 276.339 5.654 10 50 CKCA Cc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1 4578491 CCVWHOGATVQYQS-UHFFFAOYSA-N 294.357 5.398 10 50 CKCA Cc1ccc(-c2ccccc2)n1-c1cccc2cccnc12 1418648 IJRLRCPDJWQPNU-UHFFFAOYSA-N 284.362 5.001 10 50 CKCA CCN(CC)c1ccc(/N=N/c2ccccc2F)cc1 4774743 ORUORNFJXYJORW-VHEBQXMUSA-N 271.339 5.087 10 50 CKCA CCOc1ccccc1/N=N/c1ccc(N)c2ccccc12 5568997 JALDXWRUEFLKMF-QZQOTICOSA-N 291.354 5.236 10 50 CKCA CCCCc1ccc(/N=N/c2ccc(O)cc2)cc1 3848691 FIWNTOUHYJJODB-ISLYRVAYSA-N 254.333 5.150 10 50 CKCA in-vitro Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1Cl)N2 169617583 HTPQDUAIFDURPW-TYILLQQXSA-N 295.813 5.475 10 50 CKCA Cc1cc(/N=N/c2ccc3ccccc3c2)ccc1O 4100730 LVDFXHJGWPGUGU-VHEBQXMUSA-N 262.312 5.269 10 50 CKCA c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1 2507992 ZRMMVODKVLXCBB-UHFFFAOYSA-N 266.388 5.175 10 50 CKCA C[C@@H](Nc1cccc2ccccc12)c1cc(Cl)ccc1O 616859 XQCMRFMFGNFTGL-GFCCVEGCSA-N 297.785 5.372 10 50 CKCA CC(C)(C)c1ccc(N=Nc2ccc(O)cc2)cc1 254593929 QNPDODTZFASIHE-UHFFFAOYSA-N 254.333 5.105 10 50 CKCA CCc1ccc(/N=N/c2ccc(N(C)C)cc2C)cc1 4773656 LEEMOVONVYCRIF-VHEBQXMUSA-N 267.376 5.039 10 50 CKCA c1ccc2c(N=Nc3cccc4ccccc34)cccc2c1 254289713 ICIDZHMCYAIUIJ-UHFFFAOYSA-N 282.346 6.408 10 50 CKCA c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1 254744471 VXLFYNFOITWQPM-UHFFFAOYSA-N 273.339 5.846 10 50 CKCA COc1ccc(/N=N/c2ccc(-c3ccccc3)cc2)cc1 4831016 FIFLVEIPAQZSPD-QZQOTICOSA-N 288.350 5.778 10 50 CKCA C[C@@]12C=CC[C@@H]1[C@@H]1CC[C@H]3C[C@H](N=[N+]=[N-])CC[C@]3(C)[C@@H]1CC2 253531211 ZWFQFSKOLDXWJT-QMGHHKNQSA-N 299.462 5.874 10 50 CKCA biogenic CC(C)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1 1195385 VBILVOBHJIPKHI-UHFFFAOYSA-N 288.394 5.499 10 50 CKCA C/C(=C\c1ccccc1)C1Nc2cccc3cccc(c23)N1 4869609 FPQYEELVLYFGBJ-BUHFOSPRSA-N 286.378 5.107 10 50 CKCA Cc1cccc(Sc2ccc(-n3c(C)ccc3C)cc2)c1 400103 YWXNXCYLZBNJBI-UHFFFAOYSA-N 293.435 5.554 10 50 CKCA c1ccc2nc3c4ccccc4c4ccccc4c3nc2c1 3876015 KHPYJVQRBJJYSF-UHFFFAOYSA-N 280.330 5.089 10 50 CKCA Cc1cc(O)cc(C)c1/N=N/c1c(C)ccc2ccccc12 4100723 KIFKIAJJIAXMGW-QZQOTICOSA-N 290.366 5.886 10 50 CKCA Nc1ccc2cc3ccccc3cc2c1/N=N/c1ccccc1 3899442 RGUQXXLWERNLFL-GHVJWSGMSA-N 297.361 5.991 10 50 CKCA Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1Cl)N2 169617584 HTPQDUAIFDURPW-LPMFXHHGSA-N 295.813 5.475 10 50 CKCA