smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1C[C@@H](C)O 159382630 QEEVCCJOCBHOHV-QWHCGFSZSA-N 312.435 0.981 70 20 DCID CS(=O)(=O)CCCC(=O)NC[C@]1(O)CCc2ccccc21 159409206 PUOWPZYZESUABL-OAHLLOKOSA-N 311.403 0.761 70 20 DCID COCCNC(=O)Cn1cc(N[C@@H](C)CCn2cccn2)cn1 159490823 KLIVCUPBFJANOU-ZDUSSCGKSA-N 320.397 0.733 70 20 DCID CCN1CCN([C@@H]2CCN(Cc3nsc(N(C)C)n3)C2)CC1 160049020 YEOFKXFBKGXMNX-CYBMUJFWSA-N 324.498 0.816 70 20 DCID COC[C@H](O)CCNC(=O)[C@H](C)NC(=O)c1cccs1 160792394 KVIOFXVDRZHAKE-VHSXEESVSA-N 300.380 0.380 70 20 DCID COCCn1cc(NC(=O)CS(=O)(=O)C(C)(C)C)cn1 160950618 RVBADUXPVYPZMO-UHFFFAOYSA-N 303.384 0.681 70 20 DCID CSCC[C@@H](N)C(=O)N[C@@H](C)c1nnnn1-c1ccccc1 160996890 OTYHPZGIGHWTSX-CMPLNLGQSA-N 320.422 0.920 70 20 DCID Cc1cc(S(=O)(=O)F)ccc1C(=O)N(C)CC(=O)N(C)C 1338029548 RPZKQQARGFKUEU-UHFFFAOYSA-N 316.354 0.813 70 20 DCID CN(C(=O)c1cc(S(=O)(=O)F)c[nH]1)C1CN(CCCF)C1 1043895730 JTNMJAPNVJECPW-UHFFFAOYSA-N 321.349 0.789 70 20 DCID CCCN1C[C@H]2C(NC(=O)c3cc(S(=O)(=O)F)c[nH]3)[C@@H]2C1 961800147 XOFGGENBXBHFAW-NXEZZACHSA-N 315.370 0.743 70 20 DCID CCN1CC[C@@H](NC(=O)c2cc(S(=O)(=O)F)c[nH]2)C1=O 1337360188 BPCCTLMURUOLJX-MRVPVSSYSA-N 303.315 0.024 70 20 DCID Cc1conc1NC(=O)C(=O)NCCCN1CCCCCC1=O 160042925 GMFPFHFRLDELRZ-UHFFFAOYSA-N 322.365 0.830 70 20 DCID O=S(=O)(Cc1ccon1)NC[C@@H](O)c1cccc(F)c1 160049052 PZPWGUWYFPQIIR-GFCCVEGCSA-N 300.311 0.967 70 20 DCID Cn1cnc2cc(C(=O)N[C@@H](C(N)=O)c3ccccc3)cnc21 160054654 PLQVMMKNNKJWQM-CYBMUJFWSA-N 309.329 0.925 70 20 DCID CN(C)C[C@H]1CN(C(=O)N[C@@H]2CCN(C3CCCC3)C2)CCO1 160793049 VGHWRXBLNYUGIJ-ZBFHGGJFSA-N 324.469 0.975 70 20 DCID C[C@@H]1C[C@@H](C)CN(S(=O)(=O)NCCSCCCO)C1 161330079 GIAXXOUHJHTUPZ-VXGBXAGGSA-N 310.485 0.914 70 20 DCID COCCN(C)S(=O)(=O)N[C@@H]1CCN(c2ccccn2)C1 159378841 AUHBNQSDFNZYIR-GFCCVEGCSA-N 314.411 0.073 70 20 DCID NC(=O)Cn1cc(NC(=O)c2cccc(-c3ncn[nH]3)c2)cn1 160637460 IDJCYQZJCZKQCV-UHFFFAOYSA-N 311.305 0.406 70 20 DCID CCN1CCO[C@H](CNC(=O)c2cc(S(=O)(=O)F)c[nH]2)C1 1035510929 OERRIXCCZYTFFT-SECBINFHSA-N 319.358 0.123 70 20 DCID CCN(CC#N)[C@H](C)CNC(=O)c1cc(S(=O)(=O)F)c[nH]1 1155307162 VPHKBISUKVHGNZ-SECBINFHSA-N 316.358 0.637 70 20 DCID C#CCNC[C@@H]1CCN(C(=O)c2cc(S(=O)(=O)F)c[nH]2)C1 1752951867 NRTSUDZODATEEX-JTQLQIEISA-N 313.354 0.358 70 20 DCID CCn1cnnc1[C@@H]1CCCN(CC(=O)NC[C@@H]2CCCO2)C1 161426526 HGBUYTHYQDAKFD-KGLIPLIRSA-N 321.425 0.773 70 20 DCID COC[C@H](O)CNC(=O)CC[C@@H]1Cc2ccccc2NC1=O 159477252 DCWMYKUNNFCKIQ-CHWSQXEVSA-N 306.362 0.701 70 20 DCID CCN1CCCN(C(=O)NCC2(CS(C)(=O)=O)CC2)CC1 159945368 DAVUDNIKPUMWPA-UHFFFAOYSA-N 317.455 0.548 70 20 DCID CN[C@H]1CCN(C(=O)c2cccc(S(=O)(=O)NC3CC3)c2)C1 160514708 MSGFALTYBOYEEV-ZDUSSCGKSA-N 323.418 0.561 70 20 DCID CN(C)C(=O)NCCNC[C@@H](O)COc1ccc(Cl)cc1 160943589 YCQCCMOGZLFEMJ-GFCCVEGCSA-N 315.801 0.941 70 20 DCID CN(C)CCN(C(=O)NCCNS(C)(=O)=O)C1CCCC1 159941544 LRRVWRMXQSMCAS-UHFFFAOYSA-N 320.459 0.051 70 20 DCID Cc1nc(COC(=O)c2cn(CC(=O)N(C)C)nn2)c(C)s1 160703190 CHHVSLKQDVMNAI-UHFFFAOYSA-N 323.378 0.797 70 20 DCID CCCOc1cccc(CC(=O)N2CCN(CC(N)=O)CC2)c1 160739785 NOIZRSRLIAOHDJ-UHFFFAOYSA-N 319.405 0.647 70 20 DCID CC(=O)Nc1cc(S(=O)(=O)NC[C@@H](C)CO)ccc1F 159727894 YEJHFPZQMNVLJC-MRVPVSSYSA-N 304.343 0.691 70 20 DCID CNS(=O)(=O)c1cc(C(=O)N[C@H](CO)CC(C)C)co1 160711675 JXEZDVXETGKKBW-JTQLQIEISA-N 304.368 0.325 70 20 DCID CC(=O)NCCCNC(=O)CCCNC(=O)c1cccnc1 161264561 GQANNIYOMPHLBL-UHFFFAOYSA-N 306.366 0.234 70 20 DCID C[C@@H](CNC(=O)C(=O)Nc1ccc(F)nc1)CN1CCOCC1 161268902 MLHOYCCLTVUSGT-NSHDSACASA-N 324.356 0.244 70 20 DCID Cc1nc(CN2CCN(C(=O)CCc3ccco3)CC2)n[nH]1 217234906 NJYJKOHQCJAPGE-UHFFFAOYSA-N 303.366 0.983 70 20 DCID CCC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)F)c[nH]2)C1 1123727216 ISBRBEJQWFPZAV-UHFFFAOYSA-N 303.315 0.325 70 20 DCID C#CCN[C@@H]1C[C@H](C)N(C(=O)c2cc(S(=O)(=O)F)c[nH]2)C1 989457170 FZNHLECUWSDQAF-VHSXEESVSA-N 313.354 0.499 70 20 DCID COC[C@H](NC(=O)c1cc(S(=O)(=O)F)c[nH]1)[C@H]1CCCO1 1348404792 HHLHPLDTQRYIDP-WDEREUQCSA-N 320.342 0.597 70 20 DCID O=C(NCC[C@]1(O)CCCOC1)c1cc(S(=O)(=O)F)c[nH]1 1350016162 PZVOVAQSAISOSC-GFCCVEGCSA-N 320.342 0.334 70 20 DCID COCC1(NC(=O)c2cc(S(=O)(=O)F)c[nH]2)CCOCC1 1520006892 KXJPTEJWYUHWQP-UHFFFAOYSA-N 320.342 0.598 70 20 DCID Cn1cc(C(=O)O)c(NC(=O)c2cc(S(=O)(=O)F)c[nH]2)n1 1608100189 MVZPSYDYDRBTEO-UHFFFAOYSA-N 316.270 0.357 70 20 DCID O=C(NC[C@@H](O)C1CCCCC1)N[C@H]1CCc2ncnn2C1 161129902 CCDFXYWQZNQUHN-QWHCGFSZSA-N 307.398 0.833 70 20 DCID CCNC(=O)C(C)(C)CNc1nccc(N2CCOCC2)n1 161343201 QDQDZYCDGYDFGG-UHFFFAOYSA-N 307.398 0.887 70 20 DCID NC(=O)c1ccc(CNC(=O)c2cccc3[nH]c(=O)oc23)o1 160227576 WSMQYDVKMBQGRZ-UHFFFAOYSA-N 301.258 0.743 70 20 DCID C[C@H]1C[C@H](NCc2ccc(C(=O)NCC(N)=O)cc2)CCN1C 160954669 OIKIVPZJMMPPQU-SWLSCSKDSA-N 318.421 0.474 70 20 DCID CS(=O)(=O)NCCCNC(=O)c1c(F)cc(F)cc1F 159924217 LEWKKFYFEWUSQT-UHFFFAOYSA-N 310.297 0.773 70 20 DCID C[C@H](C(N)=O)S(=O)(=O)Cc1noc(C2CCCCC2)n1 159384751 IIVIWUXEWDLTEZ-MRVPVSSYSA-N 301.368 0.906 70 20 DCID O=C(NC[C@@H]1CCCS1(=O)=O)N[C@@H]1COc2ccccc2C1 159781006 VNKKUPRYDDQRTI-STQMWFEESA-N 324.402 0.867 70 20 DCID C[C@H](C(=O)Nc1cccnc1Cl)N(C)CC(C)(CO)CO 159593855 QGJSJLNZQKEVSF-SNVBAGLBSA-N 315.801 0.985 70 20 DCID COCCN(CCO)C(=O)c1cccc(S(C)(=O)=O)c1 160639193 WOZVCVGUVXFJAN-UHFFFAOYSA-N 301.364 0.171 70 20 DCID CO[C@@]1(CNC(=O)c2ccc(S(=O)(=O)F)cc2)CCOC1 864240896 DMLHEUJVQSHOBU-CYBMUJFWSA-N 317.338 0.880 70 20 DCID C#CCCNCCN(CC)C(=O)c1cc(S(=O)(=O)F)c[nH]1 1754067759 MKSLGVPDJAHXHI-UHFFFAOYSA-N 315.370 0.748 70 20 DCID COC[C@@H](O)CCNC(=O)Nc1ccc2c(c1)oc(=O)n2C 161195059 RQOFSPLVNUOYBX-JTQLQIEISA-N 309.322 0.650 70 20 DCID Cc1cc(C(=O)NC[C@@H]2CCC[C@@H]2NS(C)(=O)=O)on1 160656279 LEDIANYTUOEVDD-UWVGGRQHSA-N 301.368 0.431 70 20 DCID CN(CCO)C(=O)NCCCN1C(=O)c2ccccc2C1=O 217306176 PZRVQVZZHQHFNB-UHFFFAOYSA-N 305.334 0.306 70 20 DCID CN1CC[C@H](NC(=O)Cc2ccc(S(=O)(=O)F)cc2)C1=O 1121191833 RYOFMAHHAWFZPR-NSHDSACASA-N 314.338 0.234 70 20 DCID COC(=O)CN(C(=O)c1cc(S(=O)(=O)F)c[nH]1)C1CC1 1121186239 JXWZBTJXSIQQBK-UHFFFAOYSA-N 304.299 0.451 70 20 DCID N[C@H]1CCC[C@H](NC(=O)CNC(=O)COc2ccccc2)C1 161171648 ZQRUBUSSXPGVHD-STQMWFEESA-N 305.378 0.568 70 20 DCID O=C(Cc1cn2ccsc2n1)NC[C@H](O)CN1CCCCC1 160380166 GRPBAGOLMSZXBA-ZDUSSCGKSA-N 322.434 0.901 70 20 DCID CCS(=O)(=O)c1ccccc1C(=O)N[C@@H]1CCN(C(C)=O)C1 159361539 ZQUGQLYEKANOGN-GFCCVEGCSA-N 324.402 0.831 70 20 DCID Cc1cc(C(=O)N[C@@H](CO)CC(C)C)c2c(=O)[nH]n(C)c2n1 161097433 SRJWYSVMSAURJR-SNVBAGLBSA-N 306.366 0.707 70 20 DCID CN(C)C[C@](C)(O)CNS(=O)(=O)c1cccc(F)c1F 161506506 KFHBQOXRGBPYSA-GFCCVEGCSA-N 308.350 0.556 70 20 DCID COC[C@@H](O)CCNC(=O)c1ccc(-c2nnc(C)[nH]2)cc1 160867371 DSPBNHNBPPGKBX-ZDUSSCGKSA-N 304.350 0.907 70 20 DCID CSCC[C@H](NC(=O)Cc1ccccc1)C(=O)NCCO 159430037 VTRZPTXRVWVYBN-ZDUSSCGKSA-N 310.419 0.576 70 20 DCID C[C@H](NCCO)c1cccc(S(=O)(=O)N2CCOCC2)c1 159682228 VOKCYRJFFUMTQL-LBPRGKRZSA-N 314.407 0.350 70 20 DCID CN1CCO[C@H]2CN(C(=O)c3ncn(-c4ccccc4)n3)C[C@@H]21 160137081 QNCIFOBNXPATFZ-KBPBESRZSA-N 313.361 0.422 70 20 DCID CC[C@H](C)[C@H](NS(C)(=O)=O)C(=O)NCC(N)(CC)CC 160499633 UNYIOCRSXWZOJR-QWRGUYRKSA-N 307.460 0.584 70 20 DCID CC(C)C[C@H](CO)NC(=O)[C@H](NS(C)(=O)=O)C(C)(C)C 160794896 RKLWHHMNUSOKOD-MNOVXSKESA-N 308.444 0.474 70 20 DCID CC(=O)NCCc1ccc(S(=O)(=O)N(C)[C@H](C)CO)s1 161291470 GUHXDMNQEIOFSO-SECBINFHSA-N 320.436 0.428 70 20 DCID CS(=O)(=O)NCC[C@H]1CCCCN1CCn1ccnc1 161432250 CUGBGBFWTAQYHU-CYBMUJFWSA-N 300.428 0.677 70 20 DCID Cc1cccc(O[C@@H](C)C(=O)NC[C@@H]2CC[C@H](C(N)=O)O2)c1 161432461 MRSSHDRSBAKBLF-FPMFFAJLSA-N 306.362 0.911 70 20 DCID C[C@@H](NC(=O)c1ccn(C)n1)c1cccc(S(N)(=O)=O)c1 218193520 VZKCCXUYGRYUAC-SECBINFHSA-N 308.363 0.559 70 20 DCID C[C@@H]1CCNC(=O)[C@@H]1NC(=O)c1cccc(S(=O)(=O)F)c1 1338068750 PUICZAAJERWSHG-LDYMZIIASA-N 314.338 0.599 70 20 DCID COC(=O)C(C)(C)c1ccc(NC(=O)[C@H]2C[C@H](O)CN2)cc1 161041552 KPERXPMVONHZSJ-QWHCGFSZSA-N 306.362 0.799 70 20 DCID CCC[C@@H](CCO)CNC(=O)CNC(=O)NCc1ccco1 161165226 KSABUACQHAJUKU-LBPRGKRZSA-N 311.382 0.994 70 20 DCID Cc1ccccc1OCCCNC(=O)NCCN1CCNCC1 217300354 GWIMPQZTVYSTFH-UHFFFAOYSA-N 320.437 0.968 70 20 DCID COC(=O)[C@H]1CN(CCS(=O)(=O)F)c2ccccc2O1 883954508 PVHSEQQJPYUYCF-LLVKDONJSA-N 303.311 0.726 70 20 DCID CCOCCOC1CN(C(=O)c2cc(S(=O)(=O)F)c[nH]2)C1 1123648142 HFWCGEJLHGEPJL-UHFFFAOYSA-N 320.342 0.550 70 20 DCID O=C(NCCN1CCNC1=O)c1cccc(S(=O)(=O)F)c1 1338069138 SNYZNWNQQOVLOO-UHFFFAOYSA-N 315.326 0.100 70 20 DCID CCN1C[C@@H](NC(=O)c2cc(S(=O)(=O)F)c[nH]2)[C@H](OC)C1 1082144300 SIFIJGNPSPBREQ-GHMZBOCLSA-N 319.358 0.122 70 20 DCID CCN(CC(=O)N(C)C)C(=O)c1cc(S(=O)(=O)F)c[nH]1 1346452584 ZOOPLEQPHZKZOS-UHFFFAOYSA-N 305.331 0.223 70 20 DCID NC[C@]12CC[C@H]1CCN2C(=O)c1cc(S(=O)(=O)F)c[nH]1 1580251602 KTNQMYJSZFUXFX-QPUJVOFHSA-N 301.343 0.626 70 20 DCID Cc1cc(C(=O)NC[C@@H](O)C(C)C)cc(S(N)(=O)=O)c1C 159712785 ZFZWOEYGIQGNGG-GFCCVEGCSA-N 314.407 0.698 70 20 DCID C[C@@H](O)CCN(C)C(=O)c1cc(S(N)(=O)=O)ccc1Cl 159915835 LWLYEIOTYWKULX-MRVPVSSYSA-N 320.798 0.830 70 20 DCID O=C(NCCCNC(=O)[C@@H]1CSCN1)c1cccc(F)c1 159737792 UBCZFBZSSNJCGT-LBPRGKRZSA-N 311.382 0.724 70 20 DCID CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1ccsc1 160609073 UWKGCJOKEZDYIV-LBPRGKRZSA-N 316.448 0.873 70 20 DCID C[C@@H](CCS(C)(=O)=O)NC(=O)c1cnc2c(c1)ncn2C 160836926 KZQCDSQYYHFKTF-VIFPVBQESA-N 310.379 0.521 70 20 DCID COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCN(C)C)C2)cc1N 161202637 GKWHKDJODXVBTL-LLVKDONJSA-N 320.393 0.626 70 20 DCID CCNC(=O)NC(=O)[C@H](C)N1CCC[C@H](c2nncn2CC)C1 161314763 XWKNDGWJFADSFC-RYUDHWBXSA-N 322.413 0.712 70 20 DCID CC(C)N[C@H]1C[C@H](NC(=O)c2cc(S(=O)(=O)F)c[nH]2)C1 1020599113 LGRKRLNNLFGSLT-KYZUINATSA-N 303.359 0.932 70 20 DCID CC(C)OC[C@@H](CO)N(C)C(=O)c1cc(S(=O)(=O)F)c[nH]1 1123726919 FYPUPIFDFXVMPM-SECBINFHSA-N 322.358 0.531 70 20 DCID CN(C)C(=O)c1cnc(C2CCN(S(=O)(=O)F)CC2)[nH]1 1887577965 AAVOVVAGXPZTHL-UHFFFAOYSA-N 304.347 0.505 70 20 DCID O=C(NC[C@@H]1CCC[C@H](O)C1)c1cc(S(=O)(=O)F)c[nH]1 1347458425 VIRLPJFVJOBJEN-BDAKNGLRSA-N 304.343 0.954 70 20 DCID O=S(=O)(F)c1ccc(N2C[C@@H]3CCCN3C[C@@H]2CO)nc1 1550642629 WHWHZLMRDOOPJD-WDEREUQCSA-N 315.370 0.385 70 20 DCID N#CCNC[C@H]1CCCN1C(=O)c1cc(S(=O)(=O)F)c[nH]1 1716785040 RDULMWLKMGEZGP-SECBINFHSA-N 314.342 0.391 70 20 DCID Cc1cc(=O)n(C)cc1NC(=O)N[C@H](C)[C@@H]1CN(C)CCO1 160394292 NRNKBWOESOVZSC-YPMHNXCESA-N 308.382 0.534 70 20 DCID COc1ccc(S(=O)(=O)N[C@@H]2CCN(C)C2=O)cc1Cl 160481832 JVZGGXYUEXAUBF-SNVBAGLBSA-N 318.782 0.858 70 20 DCID Cc1cc(C(=O)N2CCN(Cc3nncn3C)CC2)c(C)o1 160847427 OYLLCSWSXLXJAX-UHFFFAOYSA-N 303.366 0.983 70 20 DCID CCCN(C)S(=O)(=O)NC[C@H](O)COc1cccc(C)c1 159923869 LYILTNSZUBEFQF-ZDUSSCGKSA-N 316.423 0.911 70 20 DCID CC[C@@H]1C(=O)NCCN1C(=O)Nc1ccnn1C[C@@H]1CCOC1 159545798 ZQMVZTLMGKZGBT-NWDGAFQWSA-N 321.381 0.662 70 20 DCID CC[C@@H](NCCc1ccc(S(N)(=O)=O)cc1)C(=O)OC 159541577 FUYXYEPJUKZABU-GFCCVEGCSA-N 300.380 0.418 70 20 DCID CC[C@H](NCCc1ccc(S(N)(=O)=O)cc1)C(=O)OC 159541457 FUYXYEPJUKZABU-LBPRGKRZSA-N 300.380 0.418 70 20 DCID O=C(NCCO[C@@H]1CCOC1)c1cc(S(=O)(=O)F)c[nH]1 1518523169 VAOCACMLTMJAQX-MRVPVSSYSA-N 306.315 0.208 70 20 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304.343 0.906 70 20 DCID C[C@H]1C[C@@H](C(=O)O)CN(C(=O)c2cc(S(=O)(=O)F)c[nH]2)C1 1589271788 HWKOWRKNASEQTE-JGVFFNPUSA-N 318.326 0.856 70 20 DCID O=c1c2ccc([N+](=O)[O-])cc2ncn1CCS(=O)(=O)F 883953397 UDKZKSVSWSRDRL-UHFFFAOYSA-N 301.255 0.604 70 20 DCID O=C(NNC(=O)c1cc(S(=O)(=O)F)c[nH]1)c1ccccc1 1347810685 ZLBZRIJMTOJJCS-UHFFFAOYSA-N 311.294 0.748 70 20 DCID CCn1nncc1CNC(=O)c1cccc(S(=O)(=O)F)c1 1262788315 YRZBEBRJGOOELI-UHFFFAOYSA-N 312.326 0.886 70 20 DCID CCC(=O)N1CC[C@@H](NC(=O)c2cnc3c(c2)ncn3C)C1 160836798 YZASZKGONSBAEO-LLVKDONJSA-N 301.350 0.709 70 20 DCID CCc1c(C(=O)NC[C@@H](O)COC)cnn1-c1ccccn1 159497980 RPAZTVHHFRGSRQ-LLVKDONJSA-N 304.350 0.567 70 20 DCID CCOC(=O)c1n[nH]c(C2CCN(S(=O)(=O)F)CC2)n1 1887551913 NBASGPIGRULPIL-UHFFFAOYSA-N 306.319 0.375 70 20 DCID N#CCN[C@H]1CCN(C(=O)c2cc(S(=O)(=O)F)c[nH]2)C1 1019397086 IBCMEPIMZPXXIM-QMMMGPOBSA-N 300.315 0.001 70 20 DCID C[C@@]1(c2ccccc2F)NC(=O)N(CCS(=O)(=O)F)C1=O 883953166 KBDDLLZRJHLZEF-LBPRGKRZSA-N 318.301 0.892 70 20 DCID 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COC[C@@](C)(NC(=O)c1cccc(S(=O)(=O)F)c1)C(=O)O 1599153083 VEPRCQBXMSIITK-GFCCVEGCSA-N 319.310 0.564 70 20 DCID O=C(NCC(=O)N1CCOC[C@@H]1C1CC1)NCc1ccco1 161388085 PTBWXRZGYDHNNJ-CYBMUJFWSA-N 307.350 0.716 70 20 DCID COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N2CC(O)C2)cc1 161455864 JPNQDTROABMMKW-BWNDKRECSA-N 304.346 0.416 70 20 DCID NC[C@@H]1CCCN1C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 160278871 KYDRDNJRTHNZOB-ZDUSSCGKSA-N 323.418 0.691 70 20 DCID CCc1n[nH]c(=O)c(CNC(=O)N(C)CC[C@@H](C)O)c1CC 160386585 WGJSKDRSIKZNTQ-SNVBAGLBSA-N 310.398 0.807 70 20 DCID CCCCS(=O)(=O)N1CCC(C(=O)N(C)[C@H](C)CO)CC1 160549067 BRLCAFLQESCOCO-GFCCVEGCSA-N 320.455 0.668 70 20 DCID CC(C)C[C@@H](CO)NC(=O)CN(C)c1ncnc2nc[nH]c12 160825769 HDHBJYVSXVBMBM-JTQLQIEISA-N 306.370 0.312 70 20 DCID COC[C@@H](O)CNS(=O)(=O)Cc1cc(Cl)ccc1F 160898214 DCPGVKNOAGJHPW-JTQLQIEISA-N 311.762 0.906 70 20 DCID CCOCCNC(=O)c1ccc(CNS(=O)(=O)CC)cc1 160907196 JMUFECFXFCRLTE-UHFFFAOYSA-N 314.407 0.892 70 20 DCID 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70 20 DCID COC(=O)[C@@H]1[C@H]2CN(C(=O)c3cc(S(=O)(=O)F)c[nH]3)C[C@H]21 1349882723 YBBRXVNKNXDYMS-MBTKJCJQSA-N 316.310 0.164 70 20 DCID CO[C@H]1CN[C@H](C(=O)Nc2ccc(S(=O)(=O)F)c(F)c2)C1 1574011156 XCCZPSRUTPIVFA-SCZZXKLOSA-N 320.317 0.799 70 20 DCID CCc1n[nH]c(=O)c(CNC(=O)NC[C@@](C)(O)CC)c1CC 160327540 YUIVZDJWHSJVNN-HNNXBMFYSA-N 310.398 0.855 70 20 DCID CCC(=O)N1CC[C@H](C(=O)NC2CCN(CCOC)CC2)C1 160378330 YIFHVWMZYUIKTP-ZDUSSCGKSA-N 311.426 0.472 70 20 DCID O=C1C[C@H](Cc2ccc(NC(=O)[C@@H]3CCCCN3)cc2)C(=O)N1 160461717 IOUJJNOLKYMXCH-JSGCOSHPSA-N 315.373 0.972 70 20 DCID Cc1nc(-c2cccc(NC(=O)N(CCO)CCO)c2)n[nH]1 160508933 WAVMWZMNVCMBLR-UHFFFAOYSA-N 305.338 0.599 70 20 DCID C[C@@H](CNC(=O)N[C@H]1CCN(CC2CC2)C1)CN1CCOCC1 160664553 SCIQRRGLQWTJEU-HOCLYGCPSA-N 324.469 0.738 70 20 DCID COC[C@H](O)CCNC(=O)CNC(=O)CCC1CCCC1 160805448 HNXKKRZZWBBBFN-CYBMUJFWSA-N 300.399 0.587 70 20 DCID COC[C@@H](O)CCNC(=O)C[C@@H](C)NC(=O)c1ccccc1 161033928 XMBSJWDSIMFZIY-OCCSQVGLSA-N 308.378 0.709 70 20 DCID Cc1ccccc1O[C@H](C)C(=O)N1CCN(C(=O)CN)CC1 161251719 VNBAOAREEHBQHP-CYBMUJFWSA-N 305.378 0.392 70 20 DCID Cc1c(C(=O)NCCCNC(=O)c2cccc(O)c2)cnn1C 161350291 JFRGLLBYWAREJJ-UHFFFAOYSA-N 316.361 0.984 70 20 DCID O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)[C@@H]1CNCCO1 160399212 CGYHWYMQACEXHC-OLZOCXBDSA-N 323.780 0.550 70 20 DCID COC[C@H](O)CCNC(=O)CCCNC(=O)c1ccccc1 160941686 KRNWQZKMKHLESQ-CQSZACIVSA-N 308.378 0.710 70 20 DCID O=C(NC[C@H](O)C1CCCCC1)N[C@@H]1CCc2ncnn2C1 161129525 CCDFXYWQZNQUHN-OLZOCXBDSA-N 307.398 0.833 70 20 DCID O=C(CCN1CCN(c2ccccn2)CC1)N[C@@H]1CCC[C@H]1O 161151852 MVGNIJSPTITHEW-HUUCEWRRSA-N 318.421 0.623 70 20 DCID COCc1nc2n(n1)C[C@@H](Nc1cc(Cl)nc(N)n1)CC2 161377660 DJDSLOYACSHDAB-ZETCQYMHSA-N 309.761 0.877 70 20 DCID CC(C)C(=O)NNS(=O)(=O)c1ccc(S(=O)(=O)F)cc1 490535853 FNLRUMCVGVCUNH-UHFFFAOYSA-N 324.355 0.310 70 20 DCID Cn1cc(NC(=O)c2cc(S(=O)(=O)F)c[nH]2)cc1C(N)=O 1346928646 BHWWYJZBLUPGEM-UHFFFAOYSA-N 314.298 0.363 70 20 DCID COc1cc(C(=O)NC(C)(C)C(=O)O)ccc1S(=O)(=O)F 1594050415 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CCOC(=O)CCN(C)C(=O)c1n[nH]c2ccccc2c1=O 217144249 DSDLRVRMOWQLFN-UHFFFAOYSA-N 303.318 0.948 70 20 DCID Cn1[nH]cnc1=NC(=O)CCc1ccc(S(=O)(=O)F)cc1 1262782551 NAHODPQXMQACQV-UHFFFAOYSA-N 312.326 0.467 70 20 DCID COCC[C@@](C)(O)CNC(=O)c1cc(S(=O)(=O)F)c[nH]1 1263716984 TUVRGJRAZNZBNT-LLVKDONJSA-N 308.331 0.190 70 20 DCID COCc1nsc(NC(=O)c2cc(S(=O)(=O)F)c[nH]2)n1 1338401594 YBASOGGIGYIJCE-UHFFFAOYSA-N 320.327 0.923 70 20 DCID COC(=O)[C@@H]1CCN(C(=O)c2cc(S(=O)(=O)F)c[nH]2)[C@H]1C 1263760328 ADJSGWLROAYWLP-IONNQARKSA-N 318.326 0.697 70 20 DCID CC1(C)CN(C(=O)c2cc(S(=O)(=O)F)c[nH]2)C[C@H](CO)O1 1263791251 NMQLYPHVHGCYKL-MRVPVSSYSA-N 320.342 0.285 70 20 DCID O=C(N[C@@H]1CCN(C2CC2)C1)c1cc(S(=O)(=O)F)c[nH]1 1263697006 INVGAJFTZBRXNJ-MRVPVSSYSA-N 301.343 0.639 70 20 DCID CO[C@H]1CN[C@@H](C(=O)Nc2cccc(S(=O)(=O)F)c2)C1 1574001894 MYFARBJDCHMNHG-MWLCHTKSSA-N 302.327 0.660 70 20 DCID COCCN(CCO)S(=O)(=O)c1ccc(C)c(N(C)C)c1 161021574 CLQXUJJJHZQDFR-UHFFFAOYSA-N 316.423 0.690 70 20 DCID NC(=O)[C@H]1CC[C@H](CNC(=O)c2ccccc2-n2cccn2)O1 161436076 ONPITSXGQFQODT-BXUZGUMPSA-N 314.345 0.635 70 20 DCID C[C@H](CO)CNC(=O)c1cc(S(N)(=O)=O)ccc1Cl 159572221 OERUPKXPCLKTOG-ZETCQYMHSA-N 306.771 0.346 70 20 DCID CCN(CCC(=O)OC)C(=O)c1ccc2[nH]c(=O)n(C)c2c1 159961590 UQMYWXCYAXCKQU-UHFFFAOYSA-N 305.334 0.892 70 20 DCID C[C@H]1CO[C@H](CO)CN1C(=O)c1ncn(-c2ccccc2)n1 160444770 PPYBNOGGGGDJTO-AAEUAGOBSA-N 302.334 0.489 70 20 DCID O=C(NC[C@@H]1CCCS1(=O)=O)c1ncn(-c2ccccc2)n1 160521861 NSGCZIINDLMSTI-LBPRGKRZSA-N 320.374 0.574 70 20 DCID CN1CC[C@H](NC(=O)Nc2ccn(CC(F)(F)F)n2)C1=O 160818433 MEGXMONUOOLLNP-ZETCQYMHSA-N 305.260 0.798 70 20 DCID Cc1c(NC(=O)C(=O)NCCN(C)C)cnn1-c1ccccc1 161130532 WXHVIOPRBHDTOF-UHFFFAOYSA-N 315.377 0.797 70 20 DCID Cc1cccc(C)c1NCC(=O)NC[C@H]1CC[C@@H](C(N)=O)O1 161160429 SECLKIGGWOBSPF-OLZOCXBDSA-N 305.378 0.864 70 20 DCID CCC(CC)(CN)C(=O)N1CCN(Cc2nc(C)no2)CC1 161266667 FARFZOFTIABFSH-UHFFFAOYSA-N 309.414 0.787 70 20 DCID O=C(N[C@H]1CCO[C@H]1C(=O)O)c1ccc(S(=O)(=O)F)cc1 1608488733 BDVMWCBBARPRCE-VHSXEESVSA-N 317.294 0.317 70 20 DCID CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N[C@H](CC)CO)c1C 159508941 IHJHFQKPGWJYFH-SNVBAGLBSA-N 318.395 0.857 70 20 DCID CN1CCN(CCCNC(=O)CCC(=O)NC2CCCC2)CC1 160194586 FRNMYZXTAJLAHJ-UHFFFAOYSA-N 324.469 0.579 70 20 DCID CCCN(C)S(=O)(=O)NC[C@H](O)c1cccc(OC)c1 160755078 FFIOGHXPMJIDSE-ZDUSSCGKSA-N 302.396 0.905 70 20 DCID COc1ccc(NC(=O)[C@H]2CC(=O)N(c3cn[nH]c3)C2)cc1N 161144974 WPWWVOOMPHDNEB-VIFPVBQESA-N 315.333 0.992 70 20 DCID CCCNC(=O)c1ccc(NC(=O)C2(NC(N)=O)CC2)cc1 161407379 ZQMFWKHQZDFCQB-UHFFFAOYSA-N 304.350 0.966 70 20 DCID CN1C[C@@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)OC1=O 490537165 OIULFTSPULPYIS-VIFPVBQESA-N 317.294 0.952 70 20 DCID CN(C)C(=O)CN(C)C(=O)c1ccc(S(=O)(=O)F)cc1 864238961 WTEOAEKVMLYGKO-UHFFFAOYSA-N 302.327 0.505 70 20 DCID CC(=O)N1CCCN(C(=O)c2cc(S(=O)(=O)F)c[nH]2)CC1 939934834 NBFXFOGYOGERGI-UHFFFAOYSA-N 317.342 0.367 70 20 DCID CC(=O)N1CC[C@H]1CNC(=O)c1cc(S(=O)(=O)F)c[nH]1 952163685 BFXGSSSLKMDITB-QMMMGPOBSA-N 303.315 0.024 70 20 DCID CNC(=O)[C@@H](C)NC(=O)Cc1ccc(S(=O)(=O)F)cc1 1338856519 VZYXFOUEXRAFJD-MRVPVSSYSA-N 302.327 0.138 70 20 DCID C[C@H](NCC#N)[C@@H](C)NC(=O)c1cc(S(=O)(=O)F)c[nH]1 1755255425 DTGNYDPXINGOFT-JGVFFNPUSA-N 302.331 0.293 70 20 DCID NC(=O)C[C@@H]1CCN(C(=O)c2ccc(S(=O)(=O)F)cc2)C1 865210816 PUBZEHZPIAAEBB-VIFPVBQESA-N 314.338 0.682 70 20 DCID COC(=O)[C@](C)(NC(=O)c1cc(S(=O)(=O)F)c[nH]1)C1CC1 1348696948 XEVVKDKYLURZRM-GFCCVEGCSA-N 318.326 0.744 70 20 DCID CCN1CCN(C[C@@H](C)CNC(=O)c2ccc(OC)nn2)CC1 160115033 PLVKFWXZGLAWTQ-ZDUSSCGKSA-N 321.425 0.489 70 20 DCID CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNC(=O)c1cscn1 160285185 NFFBXXHWCUALDY-RKDXNWHRSA-N 303.409 0.591 70 20 DCID COCCN(C)S(=O)(=O)N[C@H]1c2ccccc2C[C@H]1O 159859725 KEXKNJMWVIMMHX-OLZOCXBDSA-N 300.380 0.057 70 20 DCID CS(=O)(=O)CCCOC(=O)c1ccc(S(=O)(=O)F)cc1 490538094 WJOCGGGDJIEOPA-UHFFFAOYSA-N 324.351 0.936 70 20 DCID CNC(=O)[C@H]1CCC[C@@H]1NC(=O)c1cc(S(=O)(=O)F)c[nH]1 1262732945 ZQMMCJVPDFNQFJ-IUCAKERBSA-N 317.342 0.317 70 20 DCID 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