smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=S(=O)(Cl)c1ccc(-c2cnc(C3CCC3)o2)cc1 100475623 JYPOIFIUGMSLJZ-UHFFFAOYSA-N 297.763 3.537 70 40 CHIB CCCO[C@H](CCC)c1ccc(S(=O)(=O)Cl)cc1 103670613 ABBIRJYRWATLNC-CYBMUJFWSA-N 290.812 3.882 70 40 CHIB CCN(CC)c1ncnc(Cl)c1-c1ccccc1 217693355 ZAMUDOXBLVNHDF-UHFFFAOYSA-N 261.756 3.643 70 40 CHIB Cc1cccc(Cc2nnc(-c3cccs3)o2)c1 216669852 CCKMYPBXGJJKPJ-UHFFFAOYSA-N 256.330 3.697 70 40 CHIB CC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1 216939099 KYLZIQRWQGLACE-UHFFFAOYSA-N 264.280 3.663 70 40 CHIB CCOc1ccc(C)c2sc(-n3nc(C)cc3C)nc12 216876516 QLHQWJWVZHMTPS-UHFFFAOYSA-N 287.388 3.806 70 40 CHIB CC[C@H](NC(=O)COc1ccccc1)c1ccc(C)cc1C 217823883 MPQHBNVMXJSPCS-SFHVURJKSA-N 297.398 3.950 70 40 CHIB O=C(c1ccsc1)N1CCS[C@@H]1c1cccc(F)c1 217633448 WNVXLMOTDRAVTE-CQSZACIVSA-N 293.388 3.775 70 40 CHIB CSC1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccccc1 217710246 HNTPCZLIFNUZBE-PBWFPOADSA-N 276.405 3.577 70 40 CHIB CCOc1ccc(SC(C)C)cc1S(=O)(=O)Cl 103702941 VOAXMYKNNDQYQA-UHFFFAOYSA-N 294.825 3.513 70 40 CHIB CCOc1ccccc1-c1cc(-c2cccnc2)[nH]n1 216697154 ZAVFQXOSKUBUIT-UHFFFAOYSA-N 265.316 3.537 70 40 CHIB O[C@H]1[C@H]2CCC[C@@H]1[C@@H](c1ccccc1)N[C@@H]2c1ccccc1 217350756 USAKVYHRWZXKIZ-USYVTKNRSA-N 293.410 3.849 70 40 CHIB FC(F)(F)c1ccccc1-n1ccc(C2OCCO2)c1 216700995 MCAJECBMPAXERE-UHFFFAOYSA-N 283.249 3.542 70 40 CHIB [N-]=[N+]=Nc1cccc2c(S(=O)(=O)Cl)cccc12 95696922 SMCAJTAQRWSIGW-UHFFFAOYSA-N 267.697 3.709 70 40 CHIB F[C@]1(Br)[C@@H]2[C@@H]3[C@@H]([C@@H]4C=C[C@H]3C43CC3)C3(CC3)[C@@H]21 217372099 PQVHWNNEXXKKEF-IFVFDKPYSA-N 295.195 3.915 70 40 CHIB Cl[Si](Cl)(Cl)CCCCBr 198531412 QIVPVEPWMGYBNI-UHFFFAOYSA-N 270.457 3.817 70 40 CHIB CNc1cc(C)ccc1-c1cc2ccccc2oc1=O 216937894 WWJCVAWFPWTJOT-UHFFFAOYSA-N 265.312 3.810 70 40 CHIB Cc1nc2ccc(NC(=O)N3CCC(C)CC3)cc2nc1C 217301931 VBOOXERFCRMWNT-UHFFFAOYSA-N 298.390 3.510 70 40 CHIB O=C(Cc1cccs1)N1CCS[C@@H]1c1ccsc1 217635559 CZPFIMAORVEZPR-CYBMUJFWSA-N 295.454 3.626 70 40 CHIB CCC[C@@H](OC(C)C)c1ccc(S(=O)(=O)Cl)cc1 103670576 DZAXFBNPLLAGBY-CYBMUJFWSA-N 290.812 3.880 70 40 CHIB CNc1cc([C@H](C)N(C)C(=O)OC(C)(C)C)ccc1C 218283274 MFOJBDZPUQUMBD-LBPRGKRZSA-N 278.396 3.965 70 40 CHIB O=S(=O)(Cl)c1cccc(-c2ccccc2Cl)c1 100496172 YBNHUULVUAPGGW-UHFFFAOYSA-N 287.167 3.935 70 40 CHIB COc1ccccc1-c1csc(-c2cccnc2)n1 216628923 OFJQXAXTOYGXCN-UHFFFAOYSA-N 268.341 3.881 70 40 CHIB Cc1ccc(C(=O)[C@@H]2C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1 217800248 CBJIKKHQXWOTES-PMUMKWKESA-N 270.372 3.819 70 40 CHIB Clc1cccc(Cn2ccc(-c3cccnc3)n2)c1 216693579 BVFLDTOBRYYWCO-UHFFFAOYSA-N 269.735 3.647 70 40 CHIB O=C(NCC1(c2ccsc2)CCCC1)c1ccoc1 217483064 NIPRYUSNTZDVKR-UHFFFAOYSA-N 275.373 3.583 70 40 CHIB O=C(Cc1cccc(C(F)(F)F)c1)N1[C@H]2C=CC[C@H]1CC2 218747343 QEJLCDRFLHYRLK-KBPBESRZSA-N 295.304 3.567 70 40 CHIB CNc1cc(OC)ccc1-c1cc2ccccc2oc1=O 216937965 LCJWRQIEBCNDNG-UHFFFAOYSA-N 281.311 3.510 70 40 CHIB Cc1cc(Cl)nc(COc2cccc3cccnc23)n1 159727227 QJAHMGGWOCUMLH-UHFFFAOYSA-N 285.734 3.566 70 40 CHIB Clc1ccc(Cn2ccc(-c3cccnc3)n2)cc1 216693636 UFCAGBYKCRPXLD-UHFFFAOYSA-N 269.735 3.647 70 40 CHIB COC(=O)c1ccc(-c2cc3ccccc3oc2=O)c(C)c1 216935238 WLVGMYDCVAGBMW-UHFFFAOYSA-N 294.306 3.555 70 40 CHIB CC[C@@H](NC(=O)COc1ccccc1)c1ccc(C)c(C)c1 217823609 XCFOOBCSKNRPCO-GOSISDBHSA-N 297.398 3.950 70 40 CHIB CC[C@@H](NC(=O)COc1ccccc1)c1ccc(C)cc1C 217823795 MPQHBNVMXJSPCS-GOSISDBHSA-N 297.398 3.950 70 40 CHIB Clc1ccc(-n2ccc([C@H]3OCCS3)c2)cc1 216702154 ODSYCIZJWOCPEG-ZDUSSCGKSA-N 265.765 3.893 70 40 CHIB O=[N+]([O-])c1ccc(N=C=Nc2ccc([N+](=O)[O-])cc2)cc1 12405240 JYGXGJKTQJJNCG-UHFFFAOYSA-N 284.231 3.640 70 40 CHIB CSc1ccc(-c2noc(-c3ccco3)n2)cc1 216670373 AYEKGDWNZWFCCK-UHFFFAOYSA-N 258.302 3.719 70 40 CHIB COC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1C 216936280 NLMSUHASCXMAKC-UHFFFAOYSA-N 294.306 3.555 70 40 CHIB Cc1ccc(OC[C@H](C)NC(=O)CCc2ccccc2)cc1 218171884 UXBIORGSTHDZRE-INIZCTEOSA-N 297.398 3.511 70 40 CHIB CNc1cc(-c2cc3ccccc3oc2=O)ccc1F 216938745 SKKXWOQZJBYGRI-UHFFFAOYSA-N 269.275 3.641 70 40 CHIB CCCO[C@H](c1ccc(S(=O)(=O)Cl)cc1)C(C)C 103670603 MWBHYECOPKTCKJ-ZDUSSCGKSA-N 290.812 3.738 70 40 CHIB Clc1ccc(Cn2ccc(-c3ccncc3)n2)cc1 216694747 QPQJDTAFTTYJSY-UHFFFAOYSA-N 269.735 3.647 70 40 CHIB Clc1ncnc(N2CCCCC2)c1-c1ccccc1 217688168 FWCVPUZSGNYBLV-UHFFFAOYSA-N 273.767 3.787 70 40 CHIB CC(F)(F)c1noc2cc(Br)ccc12 218447292 ZSFHEUQVKFVICC-UHFFFAOYSA-N 262.053 3.702 70 40 CHIB CCNc1cc(-c2cc3ccccc3oc2=O)ccc1OC 216938805 JQULEAYTDSQEGT-UHFFFAOYSA-N 295.338 3.900 70 40 CHIB CCN1CCCCC[C@H]1CC(=O)c1cccs1 217463019 STBIQZLGLGDTHB-LBPRGKRZSA-N 251.395 3.585 70 40 CHIB O=C(Cc1cccs1)N1CCS[C@H]1c1ccsc1 217635635 CZPFIMAORVEZPR-ZDUSSCGKSA-N 295.454 3.626 70 40 CHIB CCOc1cccc(-n2ccc([C@@H]3OCCS3)c2)c1 216704004 DPTHUOFRFPMSAG-OAHLLOKOSA-N 275.373 3.638 70 40 CHIB O=S(=O)(Cl)c1ccc(-c2ccccc2Cl)cc1 100379131 OGZODMYRDHBIRG-UHFFFAOYSA-N 287.167 3.935 70 40 CHIB CC=P(c1ccccc1)(c1ccccc1)c1ccccc1 102285819 NNQYFBSGBOKZKP-UHFFFAOYSA-N 290.346 3.803 70 40 CHIB Cc1ccc(Cc2nc(-c3cccs3)no2)cc1 216667833 VOJUXIHMNPMELG-UHFFFAOYSA-N 256.330 3.697 70 40 CHIB CCOc1ccc(-c2cc(-c3cccnc3)on2)cc1 216699170 OSAGPAVDNTYLRO-UHFFFAOYSA-N 266.300 3.802 70 40 CHIB CC(C)(C)[Si](C)(C)OCCC#C[B-](F)(F)F 195985632 PPQBLXNUFKPNKH-UHFFFAOYSA-N 251.153 3.788 70 40 CHIB C[C@H]1C[C@H](C)CN([C@H](C)C(=O)c2c[nH]c3ccccc23)C1 217466257 BMYNOEXNAKSRKS-MELADBBJSA-N 284.403 3.717 70 40 CHIB O=S(=O)(Cl)c1cccc(CSc2ccccc2)c1 103603372 WDRPUJAPMJSGJV-UHFFFAOYSA-N 298.816 3.906 70 40 CHIB Cc1cc(S(=O)(=O)Cl)ccc1OCCC(C)(C)C 104798841 QVKFAFGYYRQFJH-UHFFFAOYSA-N 290.812 3.738 70 40 CHIB CCCCCOc1ccc(S(=O)(=O)Cl)c(Cl)c1 59108462 KXDPLBSBROELEO-UHFFFAOYSA-N 297.203 3.837 70 40 CHIB CC(C)O[C@H](c1ccc(S(=O)(=O)Cl)cc1)C(C)C 103670561 RMQPAUWGLUJBOJ-ZDUSSCGKSA-N 290.812 3.736 70 40 CHIB Clc1ccc(Cn2ccc(-c3ccco3)n2)cc1 216690682 CPMODQDYKPZJPF-UHFFFAOYSA-N 258.708 3.845 70 40 CHIB F[C@@]1(Br)[C@@H]2[C@@H]3[C@@H]([C@@H]4C=C[C@H]3C43CC3)C3(CC3)[C@@H]21 217372014 PQVHWNNEXXKKEF-UPVLJWBNSA-N 295.195 3.915 70 40 CHIB CCCC[C@H](OCC)c1ccc(S(=O)(=O)Cl)cc1 103670528 VWWWQACMXAGDSO-ZDUSSCGKSA-N 290.812 3.882 70 40 CHIB CC(C)Oc1ccc2cc(S(=O)(=O)Cl)ccc2c1 100186396 VIPVYTHTZAMBED-UHFFFAOYSA-N 284.764 3.555 70 40 CHIB Cc1cccc(Cn2ccc(-c3cccs3)n2)c1 216691429 WOYMDRUHBOVUGV-UHFFFAOYSA-N 254.358 3.968 70 40 CHIB Fc1ccccc1Cn1ccc(-c2cccs2)n1 216691764 XVMJBRYCGIORPP-UHFFFAOYSA-N 258.321 3.799 70 40 CHIB FC(F)(F)c1ccc(-n2ccc(C3OCCO3)c2)cc1 216701057 MOGAQAKWBRHIRA-UHFFFAOYSA-N 283.249 3.542 70 40 CHIB CNc1ccccc1-c1cc2ccccc2oc1=O 216937865 VOLGWLIQRLGRKB-UHFFFAOYSA-N 251.285 3.502 70 40 CHIB Cc1cccc(OCc2cccc(S(=O)(=O)Cl)c2)c1 103603313 DDAJWILBWKPANY-UHFFFAOYSA-N 296.775 3.502 70 40 CHIB O=S(=O)(Cl)c1cccc(-c2ccc(F)cc2F)c1 104738784 XSXJXCQRGOGCMP-UHFFFAOYSA-N 288.702 3.559 70 40 CHIB CC[C@@H](OCC(C)C)c1ccc(S(=O)(=O)Cl)cc1 103670641 FMHZWLDKTIXROT-CYBMUJFWSA-N 290.812 3.738 70 40 CHIB Cc1ccc(C(=O)[C@H]2C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1 217800328 CBJIKKHQXWOTES-SUNYJGFJSA-N 270.372 3.819 70 40 CHIB Cc1ccccc1OC[C@@H](C)NC(=O)/C=C/c1ccccc1 217883851 LTDGENQEFCVUCW-CJTWTEFWSA-N 295.382 3.592 70 40 CHIB CNc1cc(-c2cc3ccccc3oc2=O)ccc1OC 216938831 GKQXFVLCYZIASN-UHFFFAOYSA-N 281.311 3.510 70 40 CHIB CCOc1ccc(-n2ccc([C@@H]3OCCS3)c2)cc1 216703098 UFEQDONOVBLWKL-OAHLLOKOSA-N 275.373 3.638 70 40 CHIB CSc1ccc(-c2nc(-c3cccnc3)no2)cc1 216669111 DXNDYDIPTIUUAQ-UHFFFAOYSA-N 269.329 3.521 70 40 CHIB CCNC(=O)Nc1ccc(Nc2ccccc2)cc1 217307194 DXVXEODKOUQVQB-UHFFFAOYSA-N 255.321 3.572 70 40 CHIB Clc1cccc(-n2ccc([C@H]3OCCS3)c2)c1 216702053 ZIYQVOMAVYETJU-ZDUSSCGKSA-N 265.765 3.893 70 40 CHIB ClC(Cl)(Cl)[Si](Cl)(Cl)Cl 195766982 YWUUHVWMPSPGQO-UHFFFAOYSA-N 252.815 3.551 70 40 CHIB CCCCN1CCC[C@@H]1CCCNC(=O)OC(C)(C)C 218325393 XRNUWWOQIVGADO-AWEZNQCLSA-N 284.444 3.556 70 40 CHIB Cc1nc(-c2ncc(-c3ccc(Cl)cc3)[nH]2)co1 216627342 JCZCLUPFSWVHMU-UHFFFAOYSA-N 259.696 3.694 70 40 CHIB Cc1cc(-c2ccccc2)ccc1S(=O)(=O)Cl 105443001 JPXCBWTXPNPAHT-UHFFFAOYSA-N 266.749 3.590 70 40 CHIB O=S(=O)(Cl)c1ccc(OCC2CCCCC2)cc1 100576512 BGNKJQNZDJMFFJ-UHFFFAOYSA-N 288.796 3.573 70 40 CHIB COC(=O)c1cc(C)c(OC(=O)c2ccc(C)cc2)c(C)c1 216726262 OYQDUDBPCBTRAD-UHFFFAOYSA-N 298.338 3.618 70 40 CHIB CC(C)CCOc1ccc(S(=O)(=O)Cl)c(Cl)c1 59108606 RKFRWLDPQJVIPR-UHFFFAOYSA-N 297.203 3.692 70 40 CHIB O=C(/C=C/c1ccccc1)NCCCc1ccc(F)cc1 217882634 IPDDULKFZULPCV-JLHYYAGUSA-N 283.346 3.588 70 40 CHIB Cc1ccc(/C=C/C(=O)NCCCc2ccc(F)cc2)cc1 218177868 PEGIWGTZBYIHEU-JLHYYAGUSA-N 297.373 3.896 70 40 CHIB CCOC(=O)c1ccccc1-c1cc2ccccc2oc1=O 216935746 ZHUVIHQJSQGYTG-UHFFFAOYSA-N 294.306 3.637 70 40 CHIB CCCCCC1(COS(=O)(=O)C(F)(F)F)CCC1 110753543 NOYLZEKQFTXYFZ-UHFFFAOYSA-N 288.331 3.603 70 40 CHIB O=C(NCC1(c2ccsc2)CCCC1)c1ccccc1 217479779 GSEOENILRWRBAA-UHFFFAOYSA-N 285.412 3.990 70 40 CHIB CCOc1ccccc1-c1cc(-c2cccnc2)on1 216699449 GJHBIJYBIRILPA-UHFFFAOYSA-N 266.300 3.802 70 40 CHIB CCOc1ccccc1-n1ccc([C@H]2OCCS2)c1 216703933 VMKMFHSJUQQLGY-HNNXBMFYSA-N 275.373 3.638 70 40 CHIB Cc1cccc(-c2cccc(S(=O)(=O)Cl)c2)c1 100504940 ACJFYEGQJFBTKX-UHFFFAOYSA-N 266.749 3.590 70 40 CHIB Cc1ccccc1Cn1ccc(-c2cccs2)n1 216691359 FZSNQYUPUGQQAM-UHFFFAOYSA-N 254.358 3.968 70 40 CHIB CCCO[C@@H](c1ccc(S(=O)(=O)Cl)cc1)C(C)C 103670599 MWBHYECOPKTCKJ-CYBMUJFWSA-N 290.812 3.738 70 40 CHIB O=S(=O)(Cl)c1c2ccccc2cc2ccccc12 59112367 DMDQIXMUCVNKEH-UHFFFAOYSA-N 276.744 3.921 70 40 CHIB CCC[C@H](OC(C)C)c1ccc(S(=O)(=O)Cl)cc1 103670570 DZAXFBNPLLAGBY-ZDUSSCGKSA-N 290.812 3.880 70 40 CHIB CSC1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1cccs1 217713326 ZJMZIZPWAYICGA-ZACCUICWSA-N 282.434 3.638 70 40 CHIB CCn1c2ccccc2c2cc(S(=O)(=O)Cl)ccc21 59996626 WQUYWMJCTZXUSV-UHFFFAOYSA-N 293.775 3.742 70 40 CHIB CCc1ccccc1-n1ccc([C@@H]2OCCS2)c1 216703545 AOTAPSIZZUJHDM-OAHLLOKOSA-N 259.374 3.802 70 40 CHIB CC(C)C(NC(=O)c1ccccc1Br)C(C)C 218219743 AZMKOFBJSYYDGG-UHFFFAOYSA-N 298.224 3.860 70 40 CHIB Clc1cccc(Cn2ccc(-c3ccncc3)n2)c1 216694685 IZIZJTVAZBDHFU-UHFFFAOYSA-N 269.735 3.647 70 40 CHIB CC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 216939130 YBAIMHSHQLCASN-UHFFFAOYSA-N 264.280 3.663 70 40 CHIB CCNc1cc(OC)ccc1-c1cc2ccccc2oc1=O 216937942 KLWZXHOPSUHKMF-UHFFFAOYSA-N 295.338 3.900 70 40 CHIB Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)OC(C)(C)C 217459043 FGBRHWUUNRCKQV-ZDUSSCGKSA-N 293.411 3.879 70 40 CHIB CNc1cc(-c2cc3ccccc3oc2=O)ccc1C 216938628 MMQIIBNLLSPTFS-UHFFFAOYSA-N 265.312 3.810 70 40 CHIB COC(=O)c1ccc(C)c(-c2cc3ccccc3oc2=O)c1 216936464 CLSNCAPLVLMACP-UHFFFAOYSA-N 294.306 3.555 70 40 CHIB CC(C)(C)c1ccc(/C=C/S(=O)(=O)Cl)cc1 59095628 SMXDMHCNNWGZJY-CMDGGOBGSA-N 258.770 3.523 70 40 CHIB Cc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)OC(C)(C)C 217459124 FGBRHWUUNRCKQV-CYBMUJFWSA-N 293.411 3.879 70 40 CHIB CSC1C[C@@H]2CC[C@H](C1)N2C(=O)/C=C/c1cccs1 217588876 UFFSJPWJXCVTSU-FEXFUBHISA-N 293.457 3.646 70 40 CHIB CNc1ccc(OC)c(-c2cc3ccccc3oc2=O)c1 216938325 PLONPXVRKQGFIO-UHFFFAOYSA-N 281.311 3.510 70 40 CHIB COC(=O)c1cc(C)c(OC(=O)c2cccc(C)c2)c(C)c1 216726195 DWTGUYJHAJMCID-UHFFFAOYSA-N 298.338 3.618 70 40 CHIB CCCCN1CCC[C@H]1CCCNC(=O)OC(C)(C)C 218325464 XRNUWWOQIVGADO-CQSZACIVSA-N 284.444 3.556 70 40 CHIB CC(C)(C)OC(=O)NCc1ccc(-c2ccccc2)nc1 217782206 VTEADJJINFGRNB-UHFFFAOYSA-N 284.359 3.773 70 40 CHIB CCNc1ccccc1-c1cc2ccccc2oc1=O 216937837 IZCPDEZJRDFGBD-UHFFFAOYSA-N 265.312 3.892 70 40 CHIB O=S(=O)(Cl)c1ccc(Oc2ccccc2F)cc1 100596401 HARPUJDNROLJBW-UHFFFAOYSA-N 286.711 3.546 70 40 CHIB CCCOc1ccc(S(=O)(=O)Cl)c2ccccc12 59076421 AKOBUGNHZSPIAF-UHFFFAOYSA-N 284.764 3.556 70 40 CHIB c1ccc(-n2ccc([C@H]3OCCN3Cc3ccco3)c2)cc1 216745277 XMCKKJVRROJEBR-GOSISDBHSA-N 294.354 3.601 70 40 CHIB CN1CC=C(c2nc3c(ccc4ccccc43)o2)CC1 216763339 WTUBLFOHCDLCNV-UHFFFAOYSA-N 264.328 3.700 70 40 CHIB CCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Cl 95698320 GMILGTOTIRSNBL-UHFFFAOYSA-N 290.812 3.700 70 40 CHIB CCCCOc1ccc(S(=O)(=O)Cl)c2ccccc12 59076428 MCPARVCCDQDSSR-UHFFFAOYSA-N 298.791 3.946 70 40 CHIB Cc1ccccc1-c1cccc(S(=O)(=O)Cl)c1 100505025 YKJZWBIGRUEODH-UHFFFAOYSA-N 266.749 3.590 70 40 CHIB FC(F)(F)c1cccc(-n2ccc(C3OCCO3)c2)c1 216700616 XBBWELKVSGKOSC-UHFFFAOYSA-N 283.249 3.542 70 40 CHIB CC[C@H](NC(=O)COc1ccccc1)c1ccc(C)c(C)c1 217823681 XCFOOBCSKNRPCO-SFHVURJKSA-N 297.398 3.950 70 40 CHIB CCOc1ccc(S(=O)(=O)Cl)cc1-c1ccccc1 59147964 LPARWRBLYOTAOF-UHFFFAOYSA-N 296.775 3.680 70 40 CHIB Cc1cccc(-c2ccc(S(=O)(=O)Cl)cc2)c1 98009745 OHVJVSGIYVAZFD-UHFFFAOYSA-N 266.749 3.590 70 40 CHIB COc1ccccc1NC(=O)Nc1c(F)cccc1F 217268021 MGPZUWXQYCAAKX-UHFFFAOYSA-N 278.258 3.617 70 40 CHIB CC(C)(C)c1ccc([Si](Cl)(Cl)Cl)cc1 196642550 CZLUIWDAQSSNIY-UHFFFAOYSA-N 267.659 3.846 70 40 CHIB CCCC[C@H]1OC[C@]2(COC(C)=O)[C@H](C)C=C(C)[C@H]1[C@H]2C 217351416 PTOBLQWYQHCBCQ-HUMVNOLHSA-N 294.435 3.973 70 40 CHIB CCCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2CC 217760788 YDFRXYMGBZRLCW-UHFFFAOYSA-N 289.375 3.935 70 40 CHIB O=C(/C=C/c1ccco1)N1CCS[C@H]1c1ccsc1 217635424 SRTBEKPGABTFBN-XGACYXMMSA-N 291.397 3.629 70 40 CHIB Cc1nc(-c2ncc(-c3ccccc3Cl)[nH]2)co1 216627281 QSFBZVBUGOVYLO-UHFFFAOYSA-N 259.696 3.694 70 40 CHIB Clc1ccccc1-n1ccc([C@H]2OCCS2)c1 216701944 UWPULTSYOGQNRF-ZDUSSCGKSA-N 265.765 3.893 70 40 CHIB Cc1ccc(OC[C@@H](C)NC(=O)/C=C/c2ccccc2)cc1 217883986 VIQMVARZOBJIMU-QSOAKEGCSA-N 295.382 3.592 70 40 CHIB Cc1ccc(OC[C@H](C)NC(=O)/C=C/c2ccccc2)cc1 217884036 VIQMVARZOBJIMU-ISBHARSQSA-N 295.382 3.592 70 40 CHIB CCCC[C@H]1OC[C@]2(COC(C)=O)[C@@H](C)C=C(C)[C@H]1[C@H]2C 217351261 PTOBLQWYQHCBCQ-XGAARHLOSA-N 294.435 3.973 70 40 CHIB ClCCC[SiH2]C(c1ccccc1)c1ccccc1 199679045 CDKBKROQIFXYSG-UHFFFAOYSA-N 274.867 3.992 70 40 CHIB COc1cccc(-c2cc(-c3cccs3)n[nH]2)c1 216696723 IOLDVMYOTQRJKT-UHFFFAOYSA-N 256.330 3.814 70 40 CHIB O=S(=O)(Cl)c1cc(Cl)ccc1OC1CCCC1 88270811 FWCOWACLOWTUDY-UHFFFAOYSA-N 295.187 3.589 70 40 CHIB in-vitro CCN1CCCCC[C@@H]1CC(=O)c1cccs1 217462933 STBIQZLGLGDTHB-GFCCVEGCSA-N 251.395 3.585 70 40 CHIB Fc1ccc(Cn2ccc(-c3cccs3)n2)cc1 216691828 GSXMEGKYQZZOHJ-UHFFFAOYSA-N 258.321 3.799 70 40 CHIB Cc1ccccc1-c1ccc(S(=O)(=O)Cl)cc1 100504946 PEJBONJPQZAPHN-UHFFFAOYSA-N 266.749 3.590 70 40 CHIB CCCC[C@@H]1OC[C@]2(COC(C)=O)[C@H](C)C=C(C)[C@H]1[C@H]2C 217351339 PTOBLQWYQHCBCQ-UDCKQINGSA-N 294.435 3.973 70 40 CHIB CCCC[C@@H]1OC[C@]2(COC(C)=O)[C@@H](C)C=C(C)[C@H]1[C@H]2C 217351182 PTOBLQWYQHCBCQ-QJESEZNXSA-N 294.435 3.973 70 40 CHIB Clc1ccc(Cn2ccc(-c3ccccn3)n2)cc1 216692722 IDIAZSTUTJAMGB-UHFFFAOYSA-N 269.735 3.647 70 40 CHIB Cc1ccc(Cn2ccc(-c3cccs3)n2)cc1 216691491 RAJGLBWTPPBXIY-UHFFFAOYSA-N 254.358 3.968 70 40 CHIB CCc1ccc(-n2ccc([C@@H]3OCCS3)c2)cc1 216703213 MQLYPCYACCJNGW-OAHLLOKOSA-N 259.374 3.802 70 40 CHIB CCNc1ccc(-c2cc3ccccc3oc2=O)c(OC)c1 216938909 AGFCQZZGIIVIOZ-UHFFFAOYSA-N 295.338 3.900 70 40 CHIB CN(C)c1ccc(N=C=Nc2ccc(N(C)C)cc2)cc1 8615068 ABFDTYJJUSUWRB-UHFFFAOYSA-N 280.375 3.956 70 40 CHIB c1ccc(-n2ccc([C@@H]3OCCN3Cc3ccco3)c2)cc1 216745325 XMCKKJVRROJEBR-SFHVURJKSA-N 294.354 3.601 70 40 CHIB CN1CCC(CC(=O)Nc2ccc3ccccc3c2)CC1 216892532 NGQGFCJUHDCECN-UHFFFAOYSA-N 282.387 3.510 70 40 CHIB O=C(CCc1ccccc1)NCCCc1ccc(F)cc1 218170953 BLVNXSADZIGSLE-UHFFFAOYSA-N 285.362 3.507 70 40 CHIB Cc1ccnc(NC(=S)NCCC2=CCCCC2)c1 217056571 BDLAXSNNIQDIEX-UHFFFAOYSA-N 275.421 3.567 70 40 CHIB O=C(N1CCCCC1)[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)C2 217766913 SKTXCVZIJGIVLT-UPUJQMMVSA-N 281.827 3.577 70 40 CHIB Cc1ccc(OCc2cccc(S(=O)(=O)Cl)c2)cc1 103603319 BMTWYZGVYSDJAM-UHFFFAOYSA-N 296.775 3.502 70 40 CHIB C[SiH](C)N(CCc1ccccc1)C(F)(F)C(F)(F)F 604970496 OXSIZRJRFKZIFH-UHFFFAOYSA-N 297.343 3.670 70 40 CHIB CCCn1c(C)c(C(=O)OCC)c2cc(OC)ccc21 217759981 SLFUHCAHYCSKES-UHFFFAOYSA-N 275.348 3.545 70 40 CHIB Cc1ccccc1Cc1nnc(-c2cccs2)o1 216669924 DDOYJNIZPUGUTH-UHFFFAOYSA-N 256.330 3.697 70 40 CHIB CC(C)CNc1ncnc(Cl)c1-c1ccccc1 217687188 GOMCZTQHPMWEKZ-UHFFFAOYSA-N 261.756 3.865 70 40 CHIB [SiH3]CCCCCCCCCCCBr 201157921 KGWSWLMEYYPKKC-UHFFFAOYSA-N 265.311 3.676 70 40 CHIB CCOc1cccc(-n2ccc([C@H]3OCCS3)c2)c1 216704049 DPTHUOFRFPMSAG-HNNXBMFYSA-N 275.373 3.638 70 40 CHIB Clc1ccccc1Cn1ccc(-c2ccco2)n1 216690545 CLKLAENFEXBSSS-UHFFFAOYSA-N 258.708 3.845 70 40 CHIB CCCOc1ccc2nc(-n3nc(C)cc3C)sc2c1 216872683 TXKUQEWAXXHPQW-UHFFFAOYSA-N 287.388 3.888 70 40 CHIB CCOc1ccc(-n2ccc([C@H]3OCCS3)c2)cc1 216703145 UFEQDONOVBLWKL-HNNXBMFYSA-N 275.373 3.638 70 40 CHIB F[C@]1(Br)[C@H]2[C@@H]3[C@@H]([C@@H]4C=C[C@H]3C43CC3)C3(CC3)[C@@H]21 217371948 PQVHWNNEXXKKEF-BQOUYDMYSA-N 295.195 3.915 70 40 CHIB CC[C@H](OCC(C)C)c1ccc(S(=O)(=O)Cl)cc1 103670638 FMHZWLDKTIXROT-ZDUSSCGKSA-N 290.812 3.738 70 40 CHIB CNc1ccc(F)c(-c2cc3ccccc3oc2=O)c1 216938480 AYTRYOAVLBRNFJ-UHFFFAOYSA-N 269.275 3.641 70 40 CHIB CC(C)(C)c1ccc(C(=O)Nc2ccn3nccc3c2)cc1 217952848 PJQLXQOJDZAUQI-UHFFFAOYSA-N 293.370 3.884 70 40 CHIB CC(C)Oc1cccc(CNC(=O)/C=C/c2ccccc2)c1 217882127 YGSUHNUIBNRUNI-VAWYXSNFSA-N 295.382 3.803 70 40 CHIB COc1ccccc1-c1cnc(-c2cccs2)[nH]1 216627170 ZXKLDOPDABGAMV-UHFFFAOYSA-N 256.330 3.814 70 40 CHIB O=S(=O)(Cl)c1cccc2cc3ccccc3cc12 100067732 BQPJFNZAKMDFBG-UHFFFAOYSA-N 276.744 3.921 70 40 CHIB Clc1cccc(Cn2ccc(-c3ccco3)n2)c1 216690617 BGZHNPOLMYKUTH-UHFFFAOYSA-N 258.708 3.845 70 40 CHIB CC(=O)c1c(Br)cccc1C(F)(F)F 218590348 WTKUPDGHURCKFL-UHFFFAOYSA-N 267.044 3.671 70 40 CHIB CCc1ccccc1-n1ccc([C@H]2OCCS2)c1 216703592 AOTAPSIZZUJHDM-HNNXBMFYSA-N 259.374 3.802 70 40 CHIB CNc1cccc(-c2cc3ccccc3oc2=O)c1C 216938597 RLASBRWQQPKRMY-UHFFFAOYSA-N 265.312 3.810 70 40 CHIB CCCn1c(C)c(C(=O)OCC)c2cc(OCC)ccc21 217760330 MJDJCDJJSYPMHC-UHFFFAOYSA-N 289.375 3.935 70 40 CHIB CCc1ccc(-c2cc(-c3cccnc3)on2)cc1 216699300 HCGGNANYJKCUKI-UHFFFAOYSA-N 250.301 3.966 70 40 CHIB Clc1cccc(Cn2ccc(-c3ccccn3)n2)c1 216692662 OHWBFIKMODNEBP-UHFFFAOYSA-N 269.735 3.647 70 40 CHIB Cc1ccc(NC(=O)Nc2ccn3nccc3c2)cc1C 217959225 WIHSEFXOQRKAJS-UHFFFAOYSA-N 280.331 3.595 70 40 CHIB F[C@@]1(Br)[C@H]2[C@@H]3[C@@H]([C@@H]4C=C[C@H]3C43CC3)C3(CC3)[C@@H]21 217371862 PQVHWNNEXXKKEF-FNUUJSCQSA-N 295.195 3.915 70 40 CHIB CCCOc1ccc2cc(S(=O)(=O)Cl)ccc2c1 100757736 JYZBDFIQTOVGIG-UHFFFAOYSA-N 284.764 3.556 70 40 CHIB O=S(=O)(Cl)c1ccc(-c2cccc(Cl)c2)cc1 98009743 FVELIXWAKJVRDG-UHFFFAOYSA-N 287.167 3.935 70 40 CHIB CSC1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccc(F)cc1 217711388 PBUCLRXKRRMPCW-PBWFPOADSA-N 294.395 3.716 70 40 CHIB Cc1cc(S(=O)(=O)Cl)ccc1-c1ccccc1 105442994 CDGIBRDNECYCPO-UHFFFAOYSA-N 266.749 3.590 70 40 CHIB CC(C)(C)OC(=O)NCc1cnc2c(c1)CCCCCC2 217782877 HYIOYBOIFBTLNP-UHFFFAOYSA-N 290.407 3.765 70 40 CHIB Cc1ccc(CC[Si](C)(C)O[SiH](C)C)cc1 408721275 GFQZEVHNXQHWEO-UHFFFAOYSA-N 252.506 3.743 70 40 CHIB COC(=O)c1cc(C)c(OCc2ccccc2C)c(C)c1 216725732 BPACPGBDEHHPHY-UHFFFAOYSA-N 284.355 3.977 70 40 CHIB O=[N+]([O-])/C=C/c1ccccc1OCc1ccccc1F 216862853 YZBYCCWCFYQUNE-MDZDMXLPSA-N 273.263 3.652 70 40 CHIB Clc1ccccc1Cn1ccc(-c2ccncc2)n1 216694624 LQMFLQLCRAMSJI-UHFFFAOYSA-N 269.735 3.647 70 40 CHIB CC(C)c1cc(S(=O)(=O)Cl)cc(C(C)C)c1O 110167123 GDBUGDYIAMHLPL-UHFFFAOYSA-N 276.785 3.567 70 40 CHIB COc1ccccc1N=C=Nc1ccccc1OC 17014706 ASCJVQUJOIYDBI-UHFFFAOYSA-N 254.289 3.841 70 40 CHIB CCOC(=O)c1c(C)n(C)c2ccc(OCC(C)C)cc12 217765150 YQEOOSDCJQRCBI-UHFFFAOYSA-N 289.375 3.698 70 40 CHIB COc1cccc(Cn2ccc(-c3cccs3)n2)c1 216692212 OPGQHNCTEZMVLU-UHFFFAOYSA-N 270.357 3.669 70 40 CHIB CCC(=O)c1ccc(OCc2nc(C)cc(Cl)n2)cc1 217395969 PQRDBFYCGZXCRW-UHFFFAOYSA-N 290.750 3.610 70 40 CHIB COc1cccc(-c2ncc(-c3cccs3)[nH]2)c1 216628304 BNKHNJFJVSZCIY-UHFFFAOYSA-N 256.330 3.814 70 40 CHIB CCCCc1ccc(NC(=O)CC2CCN(C)CC2)cc1 216895692 YLEYDVZNJCSTPX-UHFFFAOYSA-N 288.435 3.700 70 40 CHIB O=C(N1[C@H]2C=CC[C@H]1CC2)C1(c2cccs2)CCCC1 218703564 QDXLIXHXBYAAEI-KBPBESRZSA-N 287.428 3.879 70 40 CHIB Clc1cccc(-n2ccc([C@@H]3OCCS3)c2)c1 216702007 ZIYQVOMAVYETJU-CYBMUJFWSA-N 265.765 3.893 70 40 CHIB CCc1ccc(-n2ccc([C@H]3OCCS3)c2)cc1 216703256 MQLYPCYACCJNGW-HNNXBMFYSA-N 259.374 3.802 70 40 CHIB CCc1ccc(Oc2ccc(S(=O)(=O)Cl)cc2)cc1 100603530 NIRSPWRXPNWZPG-UHFFFAOYSA-N 296.775 3.969 70 40 CHIB O=C(Nc1ccccn1)[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)C2 217768528 RQAMBFSAWBKMLZ-CRJCFHLZSA-N 290.794 3.598 70 40 CHIB COc1ccccc1-c1cc(-c2cccs2)n[nH]1 216696797 NLKVPTPWWZINRA-UHFFFAOYSA-N 256.330 3.814 70 40 CHIB Fc1ccccc1Cc1nnc(-c2cccs2)o1 216669642 ZDMDDKNMQIXRMG-UHFFFAOYSA-N 260.293 3.528 70 40 CHIB CC(=O)Oc1ccccc1CC[Si](Cl)(Cl)Cl 225441914 ARAWRZIBMXRJEB-UHFFFAOYSA-N 297.641 3.810 70 40 CHIB COC(=O)c1cc(C)c(OC(=O)c2ccccc2C)c(C)c1 216726118 PBBJAIZJFINDMT-UHFFFAOYSA-N 298.338 3.618 70 40 CHIB CCOC(=O)c1c(C)n(CC)c2ccc(OC(C)C)cc12 217761753 BGSBSJCHWCZWSZ-UHFFFAOYSA-N 289.375 3.934 70 40 CHIB CNc1ccc(C)c(-c2cc3ccccc3oc2=O)c1 216938389 LDXXJMHYGUPYFG-UHFFFAOYSA-N 265.312 3.810 70 40 CHIB CSc1ccc(-c2cc(-c3cccnc3)[nH]n2)cc1 216696946 VGHUOKABKURMMJ-UHFFFAOYSA-N 267.357 3.861 70 40 CHIB CC1=C(/C=C/OS(=O)(=O)C(F)(F)F)C(C)(C)CCC1 137330300 JBAMWTZSRCJMEW-SOFGYWHQSA-N 298.326 3.893 70 40 CHIB COc1ccc(N=C=Nc2ccc(OC)cc2)cc1 8648166 YTBINSYYFVAKOA-UHFFFAOYSA-N 254.289 3.841 70 40 CHIB CNc1cc([C@@H](C)N(C)C(=O)OC(C)(C)C)ccc1C 218283226 MFOJBDZPUQUMBD-GFCCVEGCSA-N 278.396 3.965 70 40 CHIB CCCNc1cccc2c(S(=O)(=O)Cl)cccc12 110167018 RWMWDPYEEDFVEB-UHFFFAOYSA-N 283.780 3.589 70 40 CHIB O=C(/C=C/c1ccco1)N1CCS[C@@H]1c1ccsc1 217635333 SRTBEKPGABTFBN-RDFMZFSFSA-N 291.397 3.629 70 40 CHIB Cc1ccc(OC[C@@H](C)NC(=O)CCc2ccccc2)cc1 218171806 UXBIORGSTHDZRE-MRXNPFEDSA-N 297.398 3.511 70 40 CHIB CCc1ccccc1Oc1ccc(S(=O)(=O)Cl)cc1 59222049 MFHFXNOZWHIBCO-UHFFFAOYSA-N 296.775 3.969 70 40 CHIB Clc1ccc(-n2ccc([C@@H]3OCCS3)c2)cc1 216702112 ODSYCIZJWOCPEG-CYBMUJFWSA-N 265.765 3.893 70 40 CHIB Cc1cccc(C(C)C)c1NC(=O)CC1CCN(C)CC1 216895432 PGJOTDKJMPGSCA-UHFFFAOYSA-N 288.435 3.789 70 40 CHIB Cc1ccc(CCC(=O)NCCCc2ccc(F)cc2)cc1 218532959 BPXUUFLGUDSOPN-UHFFFAOYSA-N 299.389 3.816 70 40 CHIB Cc1noc(-c2ccsc2NC(=O)c2ccccc2C)n1 217647877 LOENVBOTOBXPJQ-UHFFFAOYSA-N 299.355 3.667 70 40 CHIB O[C@H]1[C@H]2CCC[C@@H]1[C@H](c1ccccc1)N[C@@H]2c1ccccc1 217350828 USAKVYHRWZXKIZ-AJRUKDSQSA-N 293.410 3.849 70 40 CHIB Cc1cccc(Oc2ccc(S(=O)(=O)Cl)cc2)c1 100562277 JDVZTWUXYRFLIQ-UHFFFAOYSA-N 282.748 3.715 70 40 CHIB in-vitro CCCC[C@@H](OCC)c1ccc(S(=O)(=O)Cl)cc1 103670535 VWWWQACMXAGDSO-CYBMUJFWSA-N 290.812 3.882 70 40 CHIB CCOc1cc(/C=C/[N+](=O)[O-])ccc1OCc1ccccc1 216993559 KZODBJZGCJQTIM-ZHACJKMWSA-N 299.326 3.912 70 40 CHIB CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1 195881005 BNIJFMSELULSLU-UHFFFAOYSA-N 299.246 3.957 70 40 CHIB O=C(NCc1cncc(-c2ccsc2)c1)C1CCCC1 217691248 KVMITLKBZUDJNJ-UHFFFAOYSA-N 286.400 3.617 70 40 CHIB Clc1ccccc1Cn1ccc(-c2cccnc2)n1 216693517 UNRFFBWFZKJHRX-UHFFFAOYSA-N 269.735 3.647 70 40 CHIB c1ccc([C@@H]2C[C@@H]3C[C@H](c4ccccc4)N2O3)cc1 217407249 NHBSPOPJKZNDFC-BJWYYQGGSA-N 251.329 3.879 70 40 CHIB [N-]=[N+]=NC(=O)c1cc2ncc(C(F)(F)F)cc2s1 4049978 LUNHFIBFLYVHTF-UHFFFAOYSA-N 272.211 3.766 70 40 CHIB CCCO[C@@H](CCC)c1ccc(S(=O)(=O)Cl)cc1 103670609 ABBIRJYRWATLNC-ZDUSSCGKSA-N 290.812 3.882 70 40 CHIB Fc1ccc(CCCNC(=S)Nc2ccccc2)cc1 217934969 KBSQHACXQSGGDD-UHFFFAOYSA-N 288.391 3.745 70 40 CHIB CCOc1ccccc1-n1ccc([C@@H]2OCCS2)c1 216703880 VMKMFHSJUQQLGY-OAHLLOKOSA-N 275.373 3.638 70 40 CHIB Clc1ccccc1Cn1ccc(-c2ccccn2)n1 216692597 AAGLRENWVVPNOJ-UHFFFAOYSA-N 269.735 3.647 70 40 CHIB Cc1ccc(Cc2nnc(-c3cccs3)o2)cc1 216669786 NVGOORQRBKMRIW-UHFFFAOYSA-N 256.330 3.697 70 40 CHIB Cc1ccccc1OCc1cccc(S(=O)(=O)Cl)c1 103603308 LUXVEPPLYMTSCS-UHFFFAOYSA-N 296.775 3.502 70 40 CHIB CCNc1ccc(OC)c(-c2cc3ccccc3oc2=O)c1 216938359 RDBQGIOMUZIYPQ-UHFFFAOYSA-N 295.338 3.900 70 40 CHIB CCCCOc1ccc(S(=O)(=O)Cl)cc1C(C)C 59093516 DIEANDZWPLMEIJ-UHFFFAOYSA-N 290.812 3.916 70 40 CHIB CC(=O)c1c(F)cccc1N1CC=C(C(F)(F)F)CC1 160252325 CTHBRUTVKKALQI-UHFFFAOYSA-N 287.256 3.727 70 40 CHIB O=C(c1ccsc1)N1CCS[C@H]1c1cccc(F)c1 217633535 WNVXLMOTDRAVTE-AWEZNQCLSA-N 293.388 3.775 70 40 CHIB Clc1ccccc1-n1ccc([C@@H]2OCCS2)c1 216701893 UWPULTSYOGQNRF-CYBMUJFWSA-N 265.765 3.893 70 40 CHIB CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Cl 100757953 SBHKVIPZJAVABR-UHFFFAOYSA-N 290.812 3.835 70 40 CHIB COC(=O)c1cc(C)c(OCc2ccc(C)cc2)c(C)c1 216725580 WGCJQJLGQLEQSE-UHFFFAOYSA-N 284.355 3.977 70 40 CHIB O=C(c1csc(-c2ccccc2)n1)N1[C@H]2C=CC[C@H]1CC2 218750531 VAVYJJHHNGABPZ-KBPBESRZSA-N 296.395 3.743 70 40 CHIB CC(C)O[C@@H](c1ccc(S(=O)(=O)Cl)cc1)C(C)C 103670565 RMQPAUWGLUJBOJ-CYBMUJFWSA-N 290.812 3.736 70 40 CHIB Clc1ccc(Cc2ncc(-c3cccnc3)[nH]2)cc1 216627808 DYZPYMZWAHVVJA-UHFFFAOYSA-N 269.735 3.716 70 40 CHIB