smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](N2CCCS2(=O)=O)C1 1286341384 DNVRPVARTWOSHP-HZPDHXFCSA-N 458.610 0.306 30 10 JCEE C#CCN1CCN(c2nnc([C@]3(OCC)CCOC3)n2C[C@H](N2CCOCC2)C(F)(F)F)CC1 1286473122 OWHGZOJFHGRSML-RXVVDRJESA-N 486.539 0.949 30 10 JCEE C#CCN1CCN(c2nnc(COc3ccc(C)c(C)c3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1286484305 HZPRLPYHNAVODK-QHCPKHFHSA-N 473.599 0.779 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@]3(OCC)CCOC3)n2CCN2CCOC[C@H]2C)CC1 1286488750 SNRDNYHHTJQDKJ-DVECYGJZSA-N 474.606 0.617 30 10 JCEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CC(=O)N(CCOC)C1 1286522145 HVODBHLXZKQRKK-NJNPRVFISA-N 494.618 0.098 30 10 JCEE COc1ccccc1Cc1nnc(N2CCO[C@@H](C#N)C2)n1CCS(=O)(=O)N1CCSCC1 1300573495 HNXQFOAWFFMPAC-SFHVURJKSA-N 492.627 0.985 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(-c2nc[nH]n2)cc1 1300578939 QNSXRVGVROHBCM-HXUWFJFHSA-N 494.581 0.907 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3ccc(C)o3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1300718317 JXMAMJFRMRNYHW-UHFFFAOYSA-N 475.571 0.752 30 10 JCEE C=C(C)COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)CC[C@H]2C1 1300991600 VPEBFJJBOXZFSA-DLBZAZTESA-N 468.580 0.015 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2COCCO2)c1 1358902172 GUPRQOYHSZTBJY-IEBWSBKVSA-N 473.555 0.652 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCn3ccnc3C2)CC1 1359041060 MHWUQPBPTGHNRL-DLBZAZTESA-N 488.618 0.313 30 10 JCEE C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cnc2c(c1)c(C)nn2C1CCOCC1 1474859171 VBEBIKXBKGKNSX-INIZCTEOSA-N 452.558 0.902 30 10 JCEE C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1 1508048275 LPPBYRQCKQQNTC-BZSNNMDCSA-N 467.640 0.701 30 10 JCEE C[C@@H]1CCCN1CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1 1512250342 GPLAAROMUHIJBP-GJYPPUQNSA-N 455.560 0.537 30 10 JCEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@](C)(O)c1cc(C)oc1C 1539179508 OWEHONJYZDGBAK-XLIONFOSSA-N 451.549 0.798 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC[C@@H]1C 1539632635 SQOAWCDZCSOKIL-MLHJIOFPSA-N 455.581 0.817 30 10 JCEE CS(=O)(=O)NCCn1c(Cc2ccccn2)nnc1N1CCN(c2cc(C#N)ccn2)CC1 1555818603 BWXYCIHTSWHLHQ-UHFFFAOYSA-N 467.559 0.406 30 10 JCEE C=CCN1CC[C@@H](N(C)C(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)C1=O 1568184187 LDTBUVNRISSICL-DLBZAZTESA-N 457.574 0.014 30 10 JCEE C=CCN(Cc1cccs1)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@]1(O)CCS(=O)(=O)C1 1595141778 KUTKRZKESMXTRP-KSSFIOAISA-N 489.645 0.692 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](n2nc(C)nc2C)C1 1595551319 OGXOJSLSPQQSIW-IRXDYDNUSA-N 462.580 0.532 30 10 JCEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(CC(=O)Nc2ccccc2)CC1 1595569920 RCBIBZDAQJKQGK-UHFFFAOYSA-N 480.573 0.463 30 10 JCEE C#CCCCn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N(C)CC(=O)N1CCOCC1 1689916283 FRYCMJLLXKFTQR-UHFFFAOYSA-N 474.587 0.904 30 10 JCEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN(C)C2CCCCC2)CC1 1690112056 OWZPZZDPKPWYOL-SFHVURJKSA-N 451.641 0.908 30 10 JCEE C=CCN(Cc1cccs1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1690577963 ONTKJQVTSTVDIR-BEFAXECRSA-N 486.641 0.984 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCCN(c2nc(CC)ns2)CC1 1690659434 SKJQGWHIKHDNKH-UHFFFAOYSA-N 461.596 0.849 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2ccccc2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1690720568 MGWMPPZNIGMPRP-UHFFFAOYSA-N 474.587 0.719 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2CCS(=O)(=O)c2ccccc2)CC1 1705643981 FANDLVIYTLWPNG-UHFFFAOYSA-N 486.598 0.856 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2Cc2cccc(C(N)=O)c2)CC1 1705644291 LFOKEYMJIUZPSL-UHFFFAOYSA-N 451.531 0.529 30 10 JCEE C=C(C)CN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)N1CCOCC1 1705717013 AOCMNSQOAQUXHW-ROUUACIJSA-N 456.613 0.734 30 10 JCEE C=CCNC(=O)Cn1c(-c2ccc3c(c2)OCO3)nnc1N1CCN(C(=O)CN(CC)CC)CC1 1705899437 SIPKEIOWBDNUPX-UHFFFAOYSA-N 483.573 0.966 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCC(CNS(C)(=O)=O)CC1 1705931901 FLSIEKGLZTWCKI-UHFFFAOYSA-N 471.609 0.045 30 10 JCEE CN(C)C(=O)CN1CCN(c2nnc(-c3ccc(C#N)cc3)n2CC(=O)NCC(F)F)CC1 1710989181 AIZPRZOFCGMHMT-UHFFFAOYSA-N 460.489 0.408 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](C)OC(C)(C)C1 1722726940 CZYJITXYMQYHAI-HZPDHXFCSA-N 491.636 0.216 30 10 JCEE C=CCS(=O)(=O)CCn1c(Cn2nc(C)cc2C)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1722730255 MRIAUHFVSWYJKT-KRWDZBQOSA-N 485.636 0.211 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1CCCN1CCCCC1)[C@@H]1CCS(=O)(=O)C1 1740624062 DSRUAAPGUAOTPY-LJQANCHMSA-N 462.620 0.903 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CCc2noc(CC)n2)CC1 1740700881 MAZNFGDSFMVASU-UHFFFAOYSA-N 454.535 0.668 30 10 JCEE C=CC[C@H](Cn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1)c1ccccc1 1749383153 RROWLWGOHHFNCR-MOPGFXCFSA-N 465.558 0.923 30 10 JCEE C=CCCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1749390102 ADBMAKAIKYZHQE-HNNXBMFYSA-N 450.569 0.831 30 10 JCEE COCC[C@](C)(O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2ccc(C#N)cn2)CC1 1749609391 GMMGHTSTUCKRSV-VGSWGCGISA-N 454.535 0.610 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN(C(=O)c2ccc(O)cc2)CC1 1749683221 MIGTVSHDLDFNME-RXVVDRJESA-N 484.557 0.972 30 10 JCEE C[C@@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(N2CCCC2)CCOCC1 1751095720 GHXNDIZJLMEACT-RBUKOAKNSA-N 495.650 0.994 30 10 JCEE C#CCN(c1nnc(COc2ccccc2OC)n1C[C@@]1(O)CCOC1)[C@H]1CCS(=O)(=O)C1 1760192491 JJVPISGPGYZCDV-JTSKRJEESA-N 476.555 0.644 30 10 JCEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cccc(F)c2F)CC1 1760516783 VICXHXGGJINPDG-AWEZNQCLSA-N 483.545 0.795 30 10 JCEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)N2CCN(C(C)=O)CC2)nc1C 1872678822 MYJOSTISBBPVTB-UHFFFAOYSA-N 478.487 0.499 30 10 JCEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC2(CN(C(=O)OC(C)(C)C)C2)C1 2267716923 VJFKDEUFTNFGRC-UHFFFAOYSA-N 468.385 0.961 30 10 JCEE CC(C)(C)OC(=O)NC(CO)(CO)CNC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 2270670952 TXNHPVXCSFBMOU-UHFFFAOYSA-N 450.341 0.964 30 10 JCEE CO[C@H]1C[C@@H](CNC(=O)c2c(B3OC(C)(C)C(C)(C)O3)nnn2C)N(C(=O)OC(C)(C)C)C1 2282680359 MRKBRMCCOHVGQI-KBPBESRZSA-N 465.360 0.869 30 10 JCEE COC(=O)c1ccc(/C=N/Nc2nc(Sc3nc4c(c(=O)n(C)c(=O)n4C)n3C)n[nH]2)cc1 20905959 QXIYXLLAWVHZKR-AWQFTUOYSA-N 469.487 0.473 30 10 JCEE C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)cc2Cl)c(=O)n1CCN1CCOCC1 619538301 JFLCLZNJFPGOKA-UHFFFAOYSA-N 488.997 0.709 30 10 JCEE C#CCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(=O)(=O)c2csc(C)n2)CC1 1286349521 JLGKWEMTCLAETK-INIZCTEOSA-N 498.656 0.869 30 10 JCEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N(CC)CC 1286429316 ACGMRMMIYZEQNG-MOPGFXCFSA-N 450.609 0.804 30 10 JCEE C=C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)N2CCOCC2)CC1 1286645735 HTBLKKAWDRTNBX-QGZVFWFLSA-N 468.580 0.016 30 10 JCEE C=CCNC(=O)Cn1c(-c2cc(OC)cc(OC)c2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1286779787 MONMJGIEKGLNPT-MRXNPFEDSA-N 455.519 0.821 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2C[C@]2(OC)CCOC2)CC1 1300731737 IBJBMHBHXKHWFH-SFYKDHMMSA-N 461.563 0.773 30 10 JCEE C=C(C)COCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2nccnc2C)CC1 1300971903 HHEXPMGIAOKUFP-KRWDZBQOSA-N 464.596 0.906 30 10 JCEE CCN(C)C(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(c2c(C#N)c(C)nn2C)CC1 1313548156 GCWZDXXFFAFNMS-UHFFFAOYSA-N 456.555 0.135 30 10 JCEE CNC(=O)[C@H]1CCCN(c2nnc(-c3ccc(C#N)cc3)n2CCN2CCN(C(C)=O)CC2)C1 1314986883 DIRFTUVBPPCDPH-NRFANRHFSA-N 464.574 0.943 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@]3(OCC)CCOC3)n2C[C@@H]2NC(=O)CC2(C)C)CC1 1359041564 AXHOZLJZSZJUCM-MHECFPHRSA-N 472.590 0.811 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2C[C@H]2C)CC1 1359045811 UUWNMOQIDKXWAV-NJAFHUGGSA-N 464.592 0.233 30 10 JCEE C#CCSCCn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@@H]2C1 1359048051 CUFLFHNMOWDMDT-HNNXBMFYSA-N 468.543 0.765 30 10 JCEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)[C@H](C)C1 1359058104 SOVMRXIRIPWHTR-QZTJIDSGSA-N 486.664 0.134 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1C[C@@H](C(=O)NCCOC)CC[C@H]1C 1359291186 HNDVCJKFMFDUJV-SJORKVTESA-N 461.567 0.184 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](N2CCN(C(C)C)CC2)C1 1359301173 UKDQQJLPIHVASC-OALUTQOASA-N 479.651 0.087 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@](C)(O)c1ccccc1)[C@@H]1CCS(=O)(=O)C1 1507634221 XKGDLUAXEOGBRL-KGVIQGDOSA-N 457.556 0.764 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3cnn(C)c3)n2Cc2cnn(CCOC)c2)CC1 1539477632 TXROZUCEAUUDCA-UHFFFAOYSA-N 451.535 0.536 30 10 JCEE C=C(C)COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@]2(CCOC2)C1 1539750137 HHXBFRKDRFOCEC-XLIONFOSSA-N 471.580 0.199 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN([C@@H](C)C(F)(F)F)CC1 1540871685 QVSOBOHKMKZQGG-KBPBESRZSA-N 464.514 0.555 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@@H](C)N(CC)C[C@@H]1C 1540903770 HPJHLLWPLUXVKN-IXDOHACOSA-N 459.638 0.700 30 10 JCEE CCn1cccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)[C@H](C)CC#N)c1=O 1547625299 FPQCBAJCNWKIJQ-WBVHZDCISA-N 463.564 0.579 30 10 JCEE C#CC[C@H](NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)C(=O)OC 1556971143 RAYLPBVSHGSSQM-AWEZNQCLSA-N 459.318 0.765 30 10 JCEE C#CCN(c1nnc(C2CCC2)n1CCN/C(O)=C1\N=CC=CC1=O)[C@@H]1CCS(=O)(=O)C1 1588054213 LSVNWKFJZUVIBE-IGGDJGDASA-N 458.544 0.699 30 10 JCEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cnc3scc(-c4ccccc4)n3c2=O)CC1 1650846337 SFDKWYRGUVOFNR-UHFFFAOYSA-N 457.537 0.648 30 10 JCEE Cc1nn(C)c(N2CCN(C(=O)NCC(=O)N3CCN(c4ccccc4)CC3)CC2)c1C#N 1668073496 CSIDQXWNWNEBKC-UHFFFAOYSA-N 450.547 0.781 30 10 JCEE C#CCN(c1nnc(-c2cnn(C)c2)n1CC1CCS(=O)(=O)CC1)[C@H]1CCS(=O)(=O)C1 1689988937 ZBHHXXDRXMUNHH-KRWDZBQOSA-N 466.589 0.130 30 10 JCEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1cnccn1 1690175388 WHKYDSSEYBQEIH-INIZCTEOSA-N 451.578 0.404 30 10 JCEE C#CCN(c1nnc([C@]2(OCC)CCOC2)n1CC1CCN(C(C)=O)CC1)[C@H]1CCS(=O)(=O)C1 1705560638 JBEXQKGMYZFZJM-REWPJTCUSA-N 493.630 0.815 30 10 JCEE C#CCN(c1nnc([C@H]2CCCO2)n1C[C@@H]1CCCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 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C#CCN(c1nnc(-c2ccc3c(c2)OCCO3)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1760185489 YCNZUMWBQPZRTG-MRXNPFEDSA-N 480.568 0.388 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccccc2COC)CC1 1760260854 CUPCIDXUILFTAI-NRFANRHFSA-N 488.614 0.561 30 10 JCEE C=C(C)COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(C)C)CC1 1760357989 QCNQTZJJJGRHEB-LJQANCHMSA-N 470.640 0.982 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](NC(=O)OC(C)(C)C)C1 1760521770 CNIDUNMCHWQYAW-CVEARBPZSA-N 482.607 0.976 30 10 JCEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCOCC)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865722363 PPRNJVQQWWCUBN-QGZVFWFLSA-N 470.526 0.886 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1C[C@H]2C[C@]2(NC(=O)OC(C)(C)C)C1 2267705875 NRROXXHJWFNXFA-BLVKFPJESA-N 469.373 0.402 30 10 JCEE C=CCNC(=O)CN1CCN(C(=O)c2cc(S(N)(=O)=O)c(Br)s2)CC1 729259178 JOTBDRNUDGPOAE-UHFFFAOYSA-N 451.368 0.218 30 10 JCEE Nn1c(NN=Cc2cccc(O)c2)nnc1SCC(=O)Nc1ccc2c(c1)C(=O)NC2=O 1084034944 PVQKMYTYLKZYSF-UHFFFAOYSA-N 452.456 0.758 30 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478.600 0.208 30 10 JCEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C(=O)NCCC)CC1 1300762672 LLYOJJMONZCIDP-SFHVURJKSA-N 498.675 0.720 30 10 JCEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(=O)(=O)c1ccccc1 1301296932 LIHZYXAWVIYBSP-KRWDZBQOSA-N 484.604 0.212 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCc2nc(C(F)(F)F)ncc2C1 1301500795 PNMRUJIRURLGQP-LBPRGKRZSA-N 485.492 0.854 30 10 JCEE C#CCN(c1nnc([C@]2(OC(C)C)CCOC2)n1C[C@]1(OC)CCOC1)[C@@H]1CCS(=O)(=O)C1 1358957659 XYZZFLAAWHDQQB-QIJUGHKUSA-N 482.603 0.751 30 10 JCEE C#CCN1CCN(c2nnc(-c3nn(C(C)C)c(=O)c4ccccc34)n2CCNS(C)(=O)=O)CC1 1359034404 PJTUIYSXGFSTRV-UHFFFAOYSA-N 498.613 0.540 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3COCCN3C(=O)OC(C)(C)C)n2CCC(=O)N(C)C)CC1 1359036243 QYWMSCWGNUWFAO-SFHVURJKSA-N 475.594 0.820 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNC(=O)Cc2cccc(F)c2)CC1 1359036445 WRQDPWGNZLPHPG-IBGZPJMESA-N 488.589 0.433 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2C[C@@H]2COCCO2)CC1 1359041761 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C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCC(NC(=O)c2cc(C)on2)CC1 1540861930 LXKYDVSMEOHCLL-UHFFFAOYSA-N 470.534 0.512 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cn2ccsc2n1 1588140690 ZUOHFWKEBXXROE-INIZCTEOSA-N 459.557 0.441 30 10 JCEE C#CCN(c1nnc(C(=O)NC(CC)CC)n1CC1(S(C)(=O)=O)CCC1)[C@@H]1CCS(=O)(=O)C1 1689977682 ALUFPXHPKROIKU-QGZVFWFLSA-N 499.659 0.791 30 10 JCEE C#CCN1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1690115927 XESPYEXIDGTJMQ-LJQANCHMSA-N 453.572 0.853 30 10 JCEE C=CCNC(=O)Cn1c(CSc2ccc(C)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1690676766 CMFVCGLDQQYAQI-MRXNPFEDSA-N 469.571 0.328 30 10 JCEE CC(=O)N1CCN(c2nnc(-c3cccc(C)n3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1 1690845372 FXSOZWKTILUPGQ-XUTLUUPISA-N 450.503 0.843 30 10 JCEE C#CCCCn1c(-c2ccc(OCC)c(OC)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1705528860 VPZARCSCDDBLES-QGZVFWFLSA-N 452.515 0.913 30 10 JCEE C#CCN(c1nnc([C@@]2(OC(C)C)CCOC2)n1C[C@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1705561591 RUBXSAJDTGGINM-LVCYWYKZSA-N 468.576 0.361 30 10 JCEE C#CCN(c1nnc(C2CCCC2)n1CC1(O)CCS(=O)(=O)CC1)[C@@H]1CCS(=O)(=O)C1 1705564468 CCSMXHOBEIFRBX-QGZVFWFLSA-N 470.617 0.502 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(CNC(=O)c3cccs3)n2CCN2CCOC[C@H]2C)CC1 1705651419 WJRRLMSFINIKND-GOSISDBHSA-N 499.641 0.956 30 10 JCEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCC[C@@H]1OC)[C@H]1CCS(=O)(=O)C1 1722364707 AUOPQWYCHRLSRU-MHORFTMASA-N 470.617 0.622 30 10 JCEE C=CCn1c(-c2ccc(OC)c(OC)c2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1722684229 COQKXTRVWDKYBU-UHFFFAOYSA-N 470.530 0.656 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2CCCC[C@@H]2C1 1722724070 LZQSBUGLULJCGV-HZPDHXFCSA-N 460.626 0.164 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2COc3ccccc3O2)nnc1N(C)CCS(C)(=O)=O 1722727789 LFVOEGDTRRPIMD-KRWDZBQOSA-N 470.573 0.872 30 10 JCEE C#CCN(c1nnc(-c2ccc(OC)cc2OC)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1740619849 LTQMDIMWQNBGED-HNNXBMFYSA-N 482.584 0.634 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C(C)C)N1CCOCC1 1740657818 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452.519 0.381 30 10 JCEE C#CCN(c1nnc([C@@]2(OCC)CCOC2)n1CC1(O)CCCC1)[C@@H]1CCS(=O)(=O)C1 1507624546 BJNCCJBRYFGPAF-DYESRHJHSA-N 452.577 0.862 30 10 JCEE C#CCN(c1nnc([C@]2(OCC)CCOC2)n1CCN1CCOC[C@H]1C)[C@H]1CCS(=O)(=O)C1 1507626445 OAFCKYLBWUAXMX-DXIQSLLYSA-N 481.619 0.278 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(NC(N)=O)cc2)CC1 1507731556 LNPNKUHGFJTGNI-QGZVFWFLSA-N 457.560 0.474 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(Cn3nc(C)cc3C)n2CCS(=O)(=O)CC=C)CC1 1507741352 ZYFHMESKTTWABH-UHFFFAOYSA-N 473.603 0.706 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)C[C@H]1COc2ccccc2O1 1508094425 XVKMBCOMIOOMRF-CVEARBPZSA-N 461.544 0.759 30 10 JCEE C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)C1=O 1538201358 BNMOXVXKMUXWQB-UHFFFAOYSA-N 454.487 0.783 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCCO[C@H](C)C1 1539015378 PPKFZWORCVGRIF-IPMKNSEASA-N 468.624 0.570 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc(CN3CCCC3=O)n2CCN2CCCS2(=O)=O)c1 1539045966 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C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1760316167 NGIDYTRKDAOGPY-JMIFQINSSA-N 471.580 0.230 30 10 JCEE C=CCNC(=O)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1760526141 FPOSJOGBZTYLFU-GOSISDBHSA-N 478.513 0.504 30 10 JCEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCOC)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865719281 WVDSYRKEPQZUCM-MRXNPFEDSA-N 456.499 0.496 30 10 JCEE C=CCn1cc(OCC(=O)NCCN(CC)CC)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870535330 PMHOJZYCLQAJRM-UHFFFAOYSA-N 483.617 0.983 30 10 JCEE C=CCN=c1nc(Nc2ccc(C(=O)NCCN(CC)CC)cc2)[nH]c(N2CCN(CCO)CC2)n1 1871704844 KBBOTNPTPOTNBS-UHFFFAOYSA-N 497.648 0.821 30 10 JCEE CCCn1c(C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc2c(=O)n(C)c(=O)n(C)c21 1890299995 YJMLVFZSJAZDJH-UHFFFAOYSA-N 498.628 0.321 30 10 JCEE CCn1c(=O)c2cc(S(=O)(=O)N3CCN(c4ncccc4C#N)CC3)ccc2n(CC)c1=O 1891725058 SUTJILICEKBGEM-UHFFFAOYSA-N 468.539 0.981 30 10 JCEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@H]1C[C@@H]1CNC(=O)OC(C)(C)C 2255751218 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CC(C)(C)OC(=O)N1CC2(C[C@@H](O)CN2C(=O)c2nccnc2B2OC(C)(C)C(C)(C)O2)C1 2283071548 GJDLGZUVPDJLKN-CQSZACIVSA-N 460.340 0.972 30 10 JCEE Cn1cnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O 2337301516 MRRYAYUUUPSGCH-KBPBESRZSA-N 450.345 0.677 30 10 JCEE CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C 257611964 WSBAGDDNVWTLOM-MZDLCAITSA-N 496.641 0.825 30 10 JCEE biogenic CN(C)c1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3C[C@H]1C2 504386235 OKFZIWLJQFWHMA-BSRGNBTGSA-N 457.483 0.187 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H](Cc2ccc(F)cc2)C(N)=O)CC1 1286478881 HUUFWLFYKLEJMA-IEBWSBKVSA-N 453.522 0.468 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCCCO2)nnc1N1CCCN(CC(=O)N2CCCC2)CC1 1286787190 BXEVYRSWJQLIPZ-IBGZPJMESA-N 459.595 0.956 30 10 JCEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1occc1C)[C@@H]1CCS(=O)(=O)C1 1300483489 KKBZYSMPLWOPEH-HUUCEWRRSA-N 455.562 0.465 30 10 JCEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(C)C)C(=O)[C@H]1C 1300763338 OHLZMRDSRGLAJL-QZTJIDSGSA-N 498.675 0.671 30 10 JCEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@H](C(F)F)N1CCOCC1 1301297605 QYLTYBDNRDPTGM-CVEARBPZSA-N 478.566 0.589 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](C)(CC)C1 1301588955 MSCZCPGFAFSZGN-VQIMIIECSA-N 475.637 0.838 30 10 JCEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCn1ccnc1C)[C@H]1CCS(=O)(=O)C1 1358963500 JHNLYZYWXJRHDY-ROUUACIJSA-N 480.616 0.402 30 10 JCEE C#CCN(CCOC)c1nnc([C@H]2CCC(=O)N2)n1CC[C@@H](N1CCOCC1)C(F)(F)F 1359023140 ATFWTOGNLLIANA-HZPDHXFCSA-N 458.485 0.968 30 10 JCEE C#CCN1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@H]2CCCN2CCCO)CC1 1359029436 XQKYJGWQIHDJJL-LJQANCHMSA-N 452.563 0.527 30 10 JCEE C#CCN(c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1507627834 UDSAXWLNROQWOQ-MSOLQXFVSA-N 494.595 0.391 30 10 JCEE C#CCN(c1nnc(COc2ccc(F)cc2)n1CC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1507637234 AHPIJIMSAKVAPM-GOSISDBHSA-N 491.545 0.482 30 10 JCEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(N2CCN(CC)C2=O)CC1 1508059493 VNDRNYWGSGDGSU-QGZVFWFLSA-N 467.596 0.523 30 10 JCEE C=CCS(=O)(=O)CCn1c(CC2CC2)nnc1N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 1508143169 JWIRRODBIQGUFU-SFHVURJKSA-N 464.636 0.964 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C)[C@@H]1C 1508144108 BDURAKNTLAPFSB-JYJNAYRXSA-N 461.610 0.447 30 10 JCEE C[C@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC(C)(C)C 1508421507 BMHVWMJYOCFGQS-CABCVRRESA-N 455.585 0.512 30 10 JCEE Cn1nc(-c2nnc(N3CCC[C@](C)(C#N)C3)n2CCNS(C)(=O)=O)c2ccccc2c1=O 1517426010 DTFFRXVHXIOKEC-OAQYLSRUSA-N 470.559 0.871 30 10 JCEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(=O)N(CC)CC)CC1 1539706499 KRJPEZHCNQVUMK-GOSISDBHSA-N 483.639 0.178 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1C[C@@H](N2CCOCC2)[C@H](CC)C1 1540877440 VEGLNWOTVUESHD-HDAAZOAOSA-N 462.595 0.851 30 10 JCEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(c2nc(C)cc(C)n2)CC1 1540907513 YXHMAIGICSIMNC-UHFFFAOYSA-N 488.618 0.735 30 10 JCEE CNS(=O)(=O)CCn1c(COc2ccc(C#N)cc2)nnc1N1CCO[C@@]2(CCO[C@H]2C)C1 1554510265 AGBVCOKYNSUESZ-KKSFZXQISA-N 476.559 0.662 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCC[C@@H]2OC)CC1 1588836340 HAMYBCNEPBVFOA-FHWLQOOXSA-N 466.608 0.181 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(Cn3nc(C)cc3C)n2C[C@H]2CCCN2CCCO)CC1 1588962327 ZNTUANIRMNPXQV-JOCHJYFZSA-N 482.633 0.952 30 10 JCEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](Cn2cccn2)C1 1593636823 SNSRQTBEUQKMDH-IRXDYDNUSA-N 451.553 0.289 30 10 JCEE C#CC[C@H](CO)NC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 1666946815 ZJVWRFOVWDLQRL-MRXNPFEDSA-N 452.533 0.050 30 10 JCEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(C)cc2OC[C@H]2CCCO2)CC1 1680133709 NDAQNCGIERBCBK-LJQANCHMSA-N 450.561 0.848 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1ccc(C)cc1 1689852793 KRZKKLSJDFVECR-HKUYNNGSSA-N 474.587 0.807 30 10 JCEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H](N1CCOCC1)C(F)(F)F 1690103835 HPUNKFBZUWUXJS-HZPDHXFCSA-N 479.525 0.529 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1690235982 HAHUMPHQRORSFP-NCOADZHNSA-N 490.652 0.388 30 10 JCEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(Cn2nc(C)cc2C)CC1 1690660354 FSJPRVJVPKTIMQ-KRWDZBQOSA-N 478.623 0.920 30 10 JCEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cc(F)ccc2F)CC1 1690660681 MPKXZNYVBUVMBV-AWEZNQCLSA-N 483.545 0.795 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCC[C@]2(CCOC2)O1 1705495014 JNVANVXMVDOQPS-RYLXDESZSA-N 467.592 0.797 30 10 JCEE C#CCCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 1705517467 WJWIDEFBCFNXQX-NRSPTQNISA-N 476.647 0.973 30 10 JCEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)N2CCCCC2)CC1 1705632888 DMTQKUOGEQGLHQ-QGZVFWFLSA-N 451.597 0.046 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCO[C@@H](C)C2)CC1 1705639216 IYEKWUNPMGTZAK-OTWHNJEPSA-N 466.608 0.181 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(C)n(C)c2=O)CC1 1705647233 AZICKJACQWSSEB-IBGZPJMESA-N 486.598 0.201 30 10 JCEE C=C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCN2CCC[C@H]2C(=O)N(C)C)CC1 1705762499 ARJOWDPLQBLNQN-MSOLQXFVSA-N 467.640 0.987 30 10 JCEE C=C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCN2CCN(C)C(C)(C)C2)CC1 1705768921 DDSGQHROLBCYTD-IBGZPJMESA-N 481.667 0.793 30 10 JCEE C#CCN(c1nnc(C(=O)NC(C)C)n1Cc1cccc(-n2cncn2)c1)[C@@H]1CCS(=O)(=O)C1 1740615388 COYKKZISORKMHB-LJQANCHMSA-N 482.570 0.672 30 10 JCEE C#CCN(c1nnc(-c2cc(Br)cn2C)n1C[C@H]1CCC(=O)N1)[C@H]1CCS(=O)(=O)C1 1740619960 RVBAZAFNBWWCIJ-CABCVRRESA-N 495.403 0.951 30 10 JCEE C#CCN(c1nnc(-c2cccn2C)n1CCS(=O)(=O)CC1CC1)[C@@H]1CCS(=O)(=O)C1 1740621992 RPBHTZPWWUSEDW-QGZVFWFLSA-N 465.601 0.735 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1Cc1cccc(-n2cncn2)c1 1740646108 PRVZKKQXLCYYHR-KRWDZBQOSA-N 452.544 0.980 30 10 JCEE C#CCN1CCN(c2nnc(-c3cccn3C)n2CCc2ccc(S(N)(=O)=O)cc2)CC1 1740693526 BJSDTZUWLPABNT-UHFFFAOYSA-N 453.572 0.929 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3noc4c3COCC4)n2C[C@@H](COC)OC)CC1 1740705704 LKXUVFGCUBIIOT-INIZCTEOSA-N 458.519 0.633 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CCCOC2)nnc1N1CCCN(CC(=O)N2CCCC2)CC1 1740993229 ZUOZMGBRCWYCME-HXUWFJFHSA-N 494.662 0.907 30 10 JCEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@H](C)CN1CCCC1)[C@@H]1CCS(=O)(=O)C1 1748801839 HTROPSCXASYXPT-ZWKOTPCHSA-N 450.609 0.775 30 10 JCEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCc1cccc(C(=O)NC)c1)[C@@H]1CCS(=O)(=O)C1 1748803141 VKYIZUWEVWRIPK-HXUWFJFHSA-N 498.609 0.743 30 10 JCEE C#CCN(c1nnc(-c2ccccc2F)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1748808529 DYPBMKCOPDYPRN-QRWLVFNGSA-N 482.559 0.261 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC2CCOCC2)CC1 1748989280 KEWBCMQSZJHFMH-IBGZPJMESA-N 466.608 0.183 30 10 JCEE C=C(Br)Cn1c([C@H]2CCOC2)nnc1N1CCN(CC(=O)NCCOC)CC1 1749101815 GOCYOIMHRBMDPC-HNNXBMFYSA-N 457.373 0.575 30 10 JCEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(C(=O)N2CCCC2)CC1 1749650712 FVYAFOYLMNAFFF-OAHLLOKOSA-N 467.596 0.029 30 10 JCEE C=CCNC(=O)Cn1c(N2CCC[C@H](S(=O)(=O)N(C)CCOC)C2)nnc1C(C)(C)C 1749682373 SSOFKTBBFLVXJB-INIZCTEOSA-N 456.613 0.755 30 10 JCEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C(F)(F)F)C1 1760155066 OZKAYSUFGOOUAB-UONOGXRCSA-N 451.471 0.792 30 10 JCEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1Cc1ccc(OC)cc1OC)[C@H]1CCS(=O)(=O)C1 1760187935 MBZJPVXEFOAEFH-FUHWJXTLSA-N 473.555 0.921 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2COCCN2C(=O)OC(C)(C)C)nnc1N1CCNC(=O)CC1 1760554503 FLYJLUOGAONTNV-MRXNPFEDSA-N 498.606 0.514 30 10 JCEE CCO[C@@]1(c2nnc(N3CCC(CC#N)CC3)n2C[C@]2(O)CCS(=O)(=O)C2)CCOC1 1767434058 FTAJDOOQLXXAFT-UXHICEINSA-N 453.565 0.610 30 10 JCEE CON(C)Cc1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O 504753153 PQJQFLNBMSCUSH-VOTHTJLQSA-N 487.509 0.114 30 10 JCEE biogenic C=CCNC(=O)CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)CC1 680517569 NPDACVUJHTUISU-UHFFFAOYSA-N 476.599 0.736 30 10 JCEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1nccc(C(F)(F)F)n1 1286376872 PABUVDWFUGHYTM-ZDUSSCGKSA-N 473.481 0.732 30 10 JCEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)N2CCCCC2)CC1 1286496799 VTYOSBGQJUGJAN-KRWDZBQOSA-N 483.664 0.983 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](CC(N)=O)C1 1286545831 CANHCQMMFFOCMF-HPFXQQBRSA-N 454.597 0.961 30 10 JCEE C=CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2ncc(F)cn2)CC1 1286699215 AGVKHEVUHQCTEF-KRWDZBQOSA-N 480.570 0.833 30 10 JCEE C=CCNC(=O)Cn1c(-c2ccc(CC)cc2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1286782979 JPNWHXXMOUBDCE-UHFFFAOYSA-N 467.574 0.983 30 10 JCEE C#CCN(c1nnc(COCC)n1CCCN1CCCO[C@@H](C)C1)[C@@H]1CCS(=O)(=O)C1 1300504646 PJQLCZSQJSGVKY-RBUKOAKNSA-N 453.609 0.942 30 10 JCEE C#CCN1CCN(c2nnc(-c3ccc(OC)cc3OC)n2CC(=O)N2CCOCC2)CC1 1300691094 OISWICCSONEHIA-UHFFFAOYSA-N 454.531 0.576 30 10 JCEE C=CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)[C@@H]1CC 1301612085 VHIDMRSKNNREGG-LSDHHAIUSA-N 458.610 0.245 30 10 JCEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(S(C)(=O)=O)CCCC1 1359024759 VEHRSJYGSCRRRJ-MRXNPFEDSA-N 458.606 0.624 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC(=O)N[C@H](C)CC)CC1 1359045289 BWVGAFLXROUGML-AEFFLSMTSA-N 478.619 0.451 30 10 JCEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](CCOC)C1 1359057658 FORRCPRYVSVHTL-DLBZAZTESA-N 457.622 0.840 30 10 JCEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](C(=O)OC)C1 1359057977 OMUPJDFBERYWJQ-HZPDHXFCSA-N 471.605 0.367 30 10 JCEE C#CCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)N[C@H](C)CC)CC1 1507588481 MKVURMNPDWFGLV-MSOLQXFVSA-N 450.609 0.630 30 10 JCEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2ncccc2F)CC1 1507589332 VXBFHORKLIEECH-SFHVURJKSA-N 477.566 0.885 30 10 JCEE C#CCN(c1nnc([C@@H]2COCCN2C(=O)OC(C)(C)C)n1CC(C)(C)O)[C@@H]1CCS(=O)(=O)C1 1507634663 OWPOYYVDOGVMDX-SJORKVTESA-N 497.618 0.984 30 10 JCEE C#CCN(CC)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1C[C@H]1CCN(S(C)(=O)=O)C1 1507686526 DKZZDGPCHOLALR-INIZCTEOSA-N 469.571 0.933 30 10 JCEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(S(C)(=O)=O)CCCC2)CC1 1539430284 IJRWRYHDYAYKGB-MRXNPFEDSA-N 472.637 0.001 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(OC)cc2F)CC1 1539452842 ZXGRARHDDWECOC-HXUWFJFHSA-N 492.577 0.562 30 10 JCEE C#CCN(c1nnc(Cc2ccncc2)n1C[C@@H]1CCCN1CCCO)[C@H]1CCS(=O)(=O)C1 1588064878 QMWNJPHZHUUUCF-SFTDATJTSA-N 472.615 0.737 30 10 JCEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@H](N2CCOCC2)C(F)(F)F)CC1 1588733009 JOKRLSSQVBZDOE-MRXNPFEDSA-N 457.501 0.435 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](CN2CCCCC2)C1 1595551552 RRFHESHJDDXIPJ-MOPGFXCFSA-N 495.650 0.225 30 10 JCEE N#C[C@H]1CN(C(=O)[C@@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)CCN1Cc1ccccc1 1633445654 DPTQNKHVVQSTSC-LEWJYISDSA-N 451.502 0.965 30 10 JCEE C=C(Cl)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC([C@H]2NC(=O)N(C)C2=O)CC1 1690327937 AYUFKCSUHVXFAN-WCQYABFASA-N 459.960 0.407 30 10 JCEE C=CCNC(=O)Cn1c([C@H](C)Oc2ccccc2F)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1690660877 QAFOLIUWKLOERC-LSDHHAIUSA-N 471.493 0.006 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2cccc(C)n2)nnc1N1CCCN(S(C)(=O)=O)CC1 1705934342 JGCCFQJWKIXQTD-UHFFFAOYSA-N 468.605 0.721 30 10 JCEE C#CCN(c1nnc(-c2cc(OC)cc(OC)c2)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1722359286 KVISBIZMZZABIM-INIZCTEOSA-N 482.584 0.634 30 10 JCEE C#CCN(c1nnc(-c2cnn(C)c2)n1Cc1ccc(N(C)C)nc1)[C@@H]1CCS(=O)(=O)C1 1722360395 GUDNDGSSVLNFIW-GOSISDBHSA-N 454.560 0.815 30 10 JCEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCCOCC)[C@H]1CCS(=O)(=O)C1 1722367827 OKPGIAKARHCSCR-SJORKVTESA-N 458.606 0.624 30 10 JCEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCn2c(O)nc3ccccc32)CC1 1722432111 WAACJJRRSNHUIW-INIZCTEOSA-N 472.575 0.399 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@@H]2CCCS(=O)(=O)C2)CC1 1722448836 AORCMSGEFCJULG-KRWDZBQOSA-N 476.603 0.191 30 10 JCEE C#CCSCCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1722464814 SISUOIBZHXEZJA-OALUTQOASA-N 490.630 0.640 30 10 JCEE C=CCNC(=O)Cn1c(C2CCN(c3ncccn3)CC2)nnc1N(CC)[C@@H]1CCS(=O)(=O)C1 1722699596 WRTDMPFIVGUKCY-GOSISDBHSA-N 488.618 0.768 30 10 JCEE CNS(=O)(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCC(N2CCCC2=O)CC1 1729739087 FFCRVXKMXKAIQT-UHFFFAOYSA-N 457.560 0.957 30 10 JCEE C#CCN(c1nnc(Cn2nc(C)cc2C)n1CC[C@@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1740623814 BFAKZOBEFOFIKA-RTBURBONSA-N 462.576 0.572 30 10 JCEE C#CCN1CCN(c2nnc(CCN3CCN(c4ccccc4)CC3)n2CCC(=O)NC)CC1 1740698758 NHOSLBSZRALKQZ-UHFFFAOYSA-N 464.618 0.534 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCOC[C@@H]2OC)CC1 1740700537 CDIATBBEQXMMTP-MOPGFXCFSA-N 458.563 0.531 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)Nc2ccc(C)c(C)c2)nnc1N1CCO[C@H](C(=O)NC)C1 1740986007 PITKXXMPHMQEFP-SFHVURJKSA-N 490.586 0.699 30 10 JCEE C#C[C@@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1cccc(S(=O)(=O)NC)c1 1748639799 MHDGYYSNGMQCNQ-ZIAGYGMSSA-N 454.578 0.303 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1Cc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 1748805353 QKVJIPRMSHRBTM-WMLDXEAASA-N 469.564 0.702 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1cccc(S(=O)(=O)NC)c1 1748846691 JRCLCZBUDVEATN-QGZVFWFLSA-N 461.569 0.209 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN([C@@H](C)c2nc(C(C)C)no2)CC1 1749669665 JBWCIQCNZIQKOP-JKSUJKDBSA-N 471.566 0.921 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2cccnc2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1749730038 XRUUGPNYYNKLNY-SFHVURJKSA-N 460.560 0.769 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2c[nH]c3ccccc23)nnc1N1CCO[C@H](C(=O)NC)C1 1749730880 UHYOZKOHABGGGP-SFHVURJKSA-N 458.544 0.978 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc(CN3CCCC3=O)n2C[C@@H]2CCS(=O)(=O)C2)c1 1760128087 YAGKJSAYWJSQJE-SFHVURJKSA-N 484.582 0.891 30 10 JCEE C#CCN(CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H](N1CCOCC1)C(F)(F)F 1760225433 PNLFHPHXVBBILZ-KGLIPLIRSA-N 452.503 0.611 30 10 JCEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnn2ccccc12 1760248526 BBJMZTZGWURBEN-LJQANCHMSA-N 473.559 0.393 30 10 JCEE CNS(=O)(=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCO[C@@](C)(c2cnn(C)c2)C1 1767847172 HSEWHIDBBJZALN-OAQYLSRUSA-N 470.559 0.851 30 10 JCEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 1865722114 KCGPMJUBSFDGFA-AWEZNQCLSA-N 458.471 0.107 30 10 JCEE Cn1cc(C(=O)NCCC2(O)CN(C(=O)OC(C)(C)C)C2)nc1B1OC(C)(C)C(C)(C)O1 2267189409 ZXVKUAZHNRCYAA-UHFFFAOYSA-N 450.345 0.821 30 10 JCEE CN(CCOCCNC(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C)C(=O)OC(C)(C)C 2267604316 FOQMHQGTWGDOGF-UHFFFAOYSA-N 453.349 0.728 30 10 JCEE C[C@H](O)CN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2285300596 DMRSIGZWAMVXJI-AWEZNQCLSA-N 488.416 0.616 30 10 JCEE C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)cc2OC)c(=O)n1CCN1CCOCC1 603797592 JUOSFMINVKVDJU-UHFFFAOYSA-N 484.578 0.064 30 10 JCEE C#CCCCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12 642882838 BMIRHLAYBWVOOC-BBTUJRGHSA-N 468.620 0.781 30 10 JCEE C#CCCCn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1286339820 ZPNVVMBRSUEPJW-QGZVFWFLSA-N 469.933 0.422 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCC[C@H]1N1CCCS1(=O)=O 1286419932 IEZGRSWEOGMWSI-IPMKNSEASA-N 496.659 0.555 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@@H]2CCCN2CCCO)CC1 1286492971 CMKBZLXHMGMVMJ-FQEVSTJZSA-N 471.606 0.213 30 10 JCEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@@H](C(=O)NCCOC)CC[C@@H]1C 1286509173 NNKCRBORTQVOFS-OKZBNKHCSA-N 483.660 0.914 30 10 JCEE CCN1CCN([C@H](C)Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)[C@@H](C)CC#N)CC1 1296130976 HITZOWPELKKLJJ-IPMKNSEASA-N 482.655 0.375 30 10 JCEE C#CCN(c1nnc(-c2ccc(C#N)cc2)n1C[C@@H]1CC(=O)N(CCOC)C1)[C@@H]1CCS(=O)(=O)C1 1300483684 MNEQTUMXHQWPHY-TZIWHRDSSA-N 496.593 0.938 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCC[C@H]2C)CC1 1300724639 AKIJGNBFPDBZST-IEBWSBKVSA-N 462.620 0.630 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC2(CC1)CNC(=O)C2 1300872631 GIVVGWANRRRBBJ-JZXOWHBKSA-N 466.608 0.976 30 10 JCEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)NC(C)(C)C)C1 1301555216 ABSDCHGRXZBNMG-IRXDYDNUSA-N 484.623 0.697 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@]23CCC[C@]2(COC3)C1 1301569338 WJZVWQZDNOUBOR-KFKAGJAMSA-N 473.621 0.496 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCCN(C(=O)C2CC2)CC1 1359327094 RTPLFPKAUCJNMV-UHFFFAOYSA-N 464.592 0.564 30 10 JCEE CN(C)C(=O)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1503370701 AIPTUZXUIDCEEA-UHFFFAOYSA-N 450.547 0.649 30 10 JCEE CN(C)c1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@](F)(C#N)C2)cn1 1503391970 BDTUVBDVGICSFO-JXFKEZNVSA-N 478.554 0.562 30 10 JCEE C#CCN(c1nnc([C@H]2OCC[C@H]2COC)n1CCN(C)C(C)C)[C@@H]1CCS(=O)(=O)C1 1507638382 QEOKDARFLPIDKN-OTWHNJEPSA-N 453.609 0.969 30 10 JCEE COc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@@H](C#N)C2)cc1 1518281338 GTYBIPCSCLAQGY-ROUUACIJSA-N 462.532 0.397 30 10 JCEE CS(=O)(=O)N1CC[C@@H](Cn2c(COc3ccc(C#N)cc3)nnc2N2CCNC(=O)CC2)C1 1519528265 BUMZCEKPIREGDG-QGZVFWFLSA-N 473.559 0.337 30 10 JCEE C#CCN(c1nnc(C(C)(C)C)n1C[C@@H]1CC(=O)N(CCOC)C1)[C@@H]1CCS(=O)(=O)C1 1539202698 KJJPIDNKAQGHEY-IAGOWNOFSA-N 451.593 0.697 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@@H](C)N1CCCCC1 1539266738 RRTHBKVWOPBPSG-WOJBJXKFSA-N 462.620 0.948 30 10 JCEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)N1CCN(CC)CC1 1539325466 JCIHCQLNJLVQGI-SFTDATJTSA-N 491.662 0.100 30 10 JCEE C#CCN(c1nnc(-c2cccnc2)n1CC1CCS(=O)(=O)CC1)[C@@H]1CCS(=O)(=O)C1 1588049514 HSHFRFKREYVXRK-GOSISDBHSA-N 463.585 0.792 30 10 JCEE C#CCN1CCN(c2nnc(-c3ccccn3)n2CCNS(=O)(=O)Cc2ccon2)CC1 1588800909 RDZHEODOOZKYSG-UHFFFAOYSA-N 456.532 0.203 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H](C)CN2CCOCC2)CC1 1588924254 YPDDMMSKKUUXMH-HKUYNNGSSA-N 457.579 0.163 30 10 JCEE C=CCNC(=O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1595501086 LXAIPFQZFDRVRW-UHFFFAOYSA-N 462.514 0.046 30 10 JCEE C=CCNC(=O)Cn1c(Cc2ccccn2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1595556388 TUQRHBNMLPGBMQ-UHFFFAOYSA-N 454.535 0.140 30 10 JCEE COCCN(C)S(=O)(=O)[C@@H]1CCCN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)C1 1618729455 BUXOYPMJTVGQAC-GOSISDBHSA-N 457.574 0.372 30 10 JCEE CN(C)S(=O)(=O)c1ccccc1S(=O)(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N 1663286159 BDOHGTPMOJXDPZ-ZIAGYGMSSA-N 458.562 0.974 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC[C@H]2CCCCO2)CC1 1690124312 ISSPBFFOGODBBR-UXHICEINSA-N 480.635 0.716 30 10 JCEE C#CCN1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1690132289 NTPVZOUJCXYQKB-JOCHJYFZSA-N 470.555 0.034 30 10 JCEE C=CCN(CCc1ccccc1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)C 1690603661 GKFCQMHNQRMUOR-IBGZPJMESA-N 476.603 0.934 30 10 JCEE C#CCN(c1nnc(-c2cc(OC)cc(OC)c2)n1C[C@@]1(O)CCOC1)[C@H]1CCS(=O)(=O)C1 1705560144 DPPKHFSYMDEGMX-JTSKRJEESA-N 476.555 0.740 30 10 JCEE C#CCN(c1nnc(Cc2ccccc2OC)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1705569543 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C=C(C)[C@H]1OCC[C@H]1Cn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1740755837 CSKLAPDWHBOPHD-PKOBYXMFSA-N 470.578 0.833 30 10 JCEE C=CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)OCC)CC1 1741002854 MKKIOGYJAHFJRZ-INIZCTEOSA-N 488.636 0.809 30 10 JCEE C#CCN(c1nnc(-c2noc3c2COCC3)n1CCCNC(=O)C(C)C)[C@H]1CCS(=O)(=O)C1 1748814217 BEUJMSSOFBSRLG-INIZCTEOSA-N 490.586 0.795 30 10 JCEE C#CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(C)(F)F)[C@@H]1CCS(=O)(=O)C1 1748816942 BINSMMBISPILKT-CABCVRRESA-N 495.574 0.283 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC2(S(C)(=O)=O)CCC2)CC1 1749009073 FNZTUWTXJIDHGD-MRXNPFEDSA-N 462.576 0.162 30 10 JCEE C#CCN(CC#C)c1nnc(-c2csc(N3CCOCC3)n2)n1CCS(=O)(=O)NC(C)C 1760200743 SOSQQZWLJDMFOA-UHFFFAOYSA-N 477.616 0.639 30 10 JCEE C#CCN(CCOC)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@@]1(O)CCOC1 1760244724 FFPPWQNUFRPYQZ-NRFANRHFSA-N 463.560 0.433 30 10 JCEE C=C(C)COCCn1c(-c2ccc(OC)cc2OC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1760353078 GORZHPLSXOAQGS-MRXNPFEDSA-N 470.530 0.702 30 10 JCEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)c2cccc(F)c2)CC1 1760510112 GWJJIJDTUSRRAZ-SFHVURJKSA-N 478.550 0.899 30 10 JCEE CN1CC[C@](O)(Cn2c(COc3ccc(C#N)cc3)nnc2N2CCN(CC(=O)N(C)C)CC2)C1 1767514688 AWRQZFSAKPLTBI-XMMPIXPASA-N 482.589 0.006 30 10 JCEE CC(=O)NCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN(C)CCO 1870324269 CJGGNKWYRBIFHW-UHFFFAOYSA-N 487.582 0.848 30 10 JCEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CN(CCO)CCO 1870587221 IMGDBEUJXJGXQE-UHFFFAOYSA-N 494.570 0.780 30 10 JCEE COCCn1c(C(=O)N2CCC[C@H](COc3cc(C#N)ccn3)C2)cc2c(=O)n(C)c(=O)n(C)c21 1891491250 FHTJPDUKFZBFIA-KRWDZBQOSA-N 480.525 0.883 30 10 JCEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N2CCOCCN2C(=O)OC(C)(C)C)n1 2267471791 VUVANDMRDFHRLX-UHFFFAOYSA-N 472.373 0.892 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCC(NC(=O)OC(C)(C)C)CC1 2267705873 NQTGTJYFLNVWDL-UHFFFAOYSA-N 471.389 0.792 30 10 JCEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC1(CNC(=O)OC(C)(C)C)COC1 2267715487 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C#C[C@@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1ccccc1S(=O)(=O)N(C)C 1507514878 FEERQSBEGFCFPY-HUUCEWRRSA-N 468.605 0.645 30 10 JCEE C#CCN(c1nnc(-c2cccnc2)n1C[C@H](C)CN1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1507630299 WMTPEIQPVWXNSE-UYAOXDASSA-N 458.588 0.935 30 10 JCEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ccc(F)cn2)CC1 1508076462 UCHVASNQPSKSFB-CQSZACIVSA-N 466.543 0.051 30 10 JCEE C#C[C@@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(NC(=O)OC(C)(C)C)COC1 1538974137 RBUZXZFJRHCQIU-ZIAGYGMSSA-N 456.569 0.640 30 10 JCEE C#CCN(c1nnc(COc2cccc(C)c2)n1CCS(=O)(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1539231275 UOKWRFHJDKARBH-GOSISDBHSA-N 495.627 0.684 30 10 JCEE C#CCSCCn1c(C(=O)N2CCCC2)nnc1N1C[C@H](C)[C@H](N2CCN(C(C)=O)CC2)C1 1539490552 XKSDYCBPONVWEQ-AZUAARDMSA-N 473.647 0.869 30 10 JCEE C#CCSCCn1c(COc2ccc(F)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1539527294 ZYBRRLUACQQFKI-MRXNPFEDSA-N 458.519 0.510 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCC(CC(=O)N2CCN(CC)CC2)CC1 1540871268 HTTKISPULWDWPX-HXUWFJFHSA-N 473.622 0.855 30 10 JCEE C#CCN(c1nnc(Cc2ccccc2OC)n1Cc1ncn(C)n1)[C@@H]1CCS(=O)(=O)C1 1588064220 DAKDJNXUYAVZNG-QGZVFWFLSA-N 455.544 0.681 30 10 JCEE C#C[C@]1(C)CCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN1CCN(C(C)=O)CC1 1589151323 XIYHAIXMRMOIFP-OXQOHEQNSA-N 451.597 0.045 30 10 JCEE C=CCCOCCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1594784379 YIABQXHRPHYYPD-LJQANCHMSA-N 459.595 0.850 30 10 JCEE C=CCNC(=O)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1595577204 LNQRBCLKPANPSN-UHFFFAOYSA-N 487.586 0.891 30 10 JCEE C[C@@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C#N)CC1)N1CCOCC1 1611583757 HXZSVEZUABMNEN-FUHWJXTLSA-N 467.596 0.072 30 10 JCEE C=CCN(C(=O)CNS(=O)(=O)c1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 1626456821 XUXBPNCXGZJYHO-CYBMUJFWSA-N 451.364 0.929 30 10 JCEE C#CCN(c1nnc(C(=O)Nc2ccccn2)n1Cc1cnn(CC)c1)[C@H]1CCS(=O)(=O)C1 1689978372 UENHEFRLCMTXNX-KRWDZBQOSA-N 468.543 0.817 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H](N2CCOCC2)C(F)(F)F)CC1 1690124458 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C=CCNC(=O)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N(CCS(C)(=O)=O)C1CC1 1740959352 SLYAJSSCBXAHGD-UHFFFAOYSA-N 485.570 0.508 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@@H]3CCOC3)n2C[C@]2(O)CCS(=O)(=O)C2)c1 1760128867 VCHBASXUTNAKOQ-VGOFRKELSA-N 473.555 0.388 30 10 JCEE C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(CC(=O)NC)CC1 1760137615 LDIPHMRLLOKEKU-SFHVURJKSA-N 466.608 0.767 30 10 JCEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](C(=O)NCC2CC2)C1 1760155412 XOCLSFIUSFYTSG-MOPGFXCFSA-N 478.619 0.767 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1Cc1csc(C)c1)[C@H]1CCS(=O)(=O)C1 1760182767 MANICKDXHIZECH-HOCLYGCPSA-N 471.630 0.933 30 10 JCEE C#CCN(c1nnc(COc2ccc(OC)cc2)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1760191231 DARFZKOOEMASIR-MRXNPFEDSA-N 482.584 0.537 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N1CC(=O)N(C)C[C@H]1C 1760515804 ZYRAAGZHNDHQFR-CQSZACIVSA-N 459.938 0.831 30 10 JCEE Cn1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2CO)nc1B1OC(C)(C)C(C)(C)O1 2267506063 RNCZVVAJHZZAEU-AWEZNQCLSA-N 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C#CCN(c1nnc([C@@]2(OCC)CCOC2)n1CCNC(=O)C(C)C)[C@@H]1CCS(=O)(=O)C1 1588035642 WMEPLQDXNNKGJM-DYESRHJHSA-N 467.592 0.329 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC[S@](=O)C(C)(C)C)[C@@H]1CCS(=O)(=O)C1 1588053260 BTGLAENNOWOWIB-WBHWENKQSA-N 455.606 0.403 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCCOC3)n2Cc2ccc(C(N)=O)nc2)CC1 1588930041 LWPCWCBEYPSHIK-GOSISDBHSA-N 451.531 0.680 30 10 JCEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(Cn2ccnn2)CC1 1588985976 XVBBGDWDCCIZLH-OAHLLOKOSA-N 452.610 0.763 30 10 JCEE C=C(C)[C@@H]1OCC[C@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H]2CCNC(=O)[C@H]2C1 1589496130 WOWSEPCZEXDOLL-ZBRFXRBCSA-N 466.608 0.832 30 10 JCEE C=CC1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCNC(=O)C2CC2)CC1 1594240990 DSIKMHUJXNJUKO-KRWDZBQOSA-N 452.581 0.540 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(Cn3nc(C)cc3C)n2CC(=O)NCC(F)(F)F)CC1 1690152741 WMYQUFVRUVSFDZ-UHFFFAOYSA-N 480.495 0.784 30 10 JCEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(Cc2csc(C)n2)CC1 1690660499 IRBCDHQCSMQJMH-AWEZNQCLSA-N 482.636 0.278 30 10 JCEE C[C@H](NS(C)(=O)=O)c1nnc(N(C)[C@@H](C)CC#N)n1Cc1ccc(N2CCOCC2)nc1 1692759155 FEOMIDRJKJVBQL-HOTGVXAUSA-N 462.580 0.907 30 10 JCEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2Cc2ccc(F)cc2)C1 1698313277 GDOXNKGALQAZOR-SJORKVTESA-N 450.496 0.527 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](C)c1nccs1)[C@@H]1CCS(=O)(=O)C1 1705561080 PRBKWOLWRDLVIE-SOUVJXGZSA-N 486.645 0.775 30 10 JCEE Cn1nc(-c2nnc(N3CCO[C@H](C#N)C3)n2CC(=O)NCC(F)(F)F)c2ccccc2c1=O 1711281774 HJRLAUCAKXHIPA-GFCCVEGCSA-N 476.419 0.599 30 10 JCEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1Cc1cccnc1OCCOC)[C@H]1CCS(=O)(=O)C1 1722369343 XYXBIWAMCUQSRI-ZWKOTPCHSA-N 488.570 0.324 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(NC(=O)OC)c1 1722383505 IKQVJJRTQWLSJD-IBGZPJMESA-N 486.554 0.910 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CC[S@](=O)CC)CC1 1722446122 NSLOGZDYJDZYLD-PGUFJCEWSA-N 495.609 0.926 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(Cn3nc(C)cc3C)n2CC2(S(C)(=O)=O)CC2)CC1 1740708194 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C[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2319293127 MQFKUZPUUOLPEB-CYBMUJFWSA-N 450.326 0.778 30 10 JCEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)C[C@H]([C@@]3(C)OC(=O)c4c(O)ccc(Cl)c43)C[C@H]12 14557810 GFSLIMZISCAANG-MJTWNTOHSA-N 478.885 0.568 30 10 JCEE biogenic COCCNC(=O)C(C#N)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CC(C)(C)CN(C)C 729672202 BQERCMDDONHCQP-UHFFFAOYSA-N 482.610 0.411 30 10 JCEE Cc1cc(N(CCC#N)C(=O)CN[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)ccc1Cl 1168007920 HXZGQKOCGVWJNO-RBUKOAKNSA-N 454.980 0.983 30 10 JCEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CCCCCN2C(=O)OC(C)(C)C)CC1 1251461144 CTIAFKBNPCWLLG-KRWDZBQOSA-N 457.597 0.961 30 10 JCEE C#CCN(c1nnc(CNC(=O)c2cccs2)n1C[C@@H](C)N(C)C)[C@@H]1CCS(=O)(=O)C1 1286394247 HXTBLAUQTDRSEE-HZPDHXFCSA-N 464.617 0.846 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2COCCN2C(=O)OC(C)(C)C)n1CCNS(=O)(=O)CC 1286409347 KJLLUFMXNDCJBX-QGZVFWFLSA-N 480.591 0.599 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1Cc1occc1C)[C@H]1CCS(=O)(=O)C1 1300483488 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C=CCN1CC[C@@H](N(C)CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)C1=O 1645435265 WRAXHYVPYWETON-QGZVFWFLSA-N 456.515 0.516 30 10 JCEE C#CCNS(=O)(=O)N1CCN(CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)CC1 1654026064 WJLDERCNJULVPB-UHFFFAOYSA-N 453.590 0.140 30 10 JCEE C#CCN(c1nnc([C@H]2CCCOC2)n1CC1(O)CC(OCC)C1)[C@H]1CCS(=O)(=O)C1 1689990117 LVCSSEOROSAVHS-IRDVNMAFSA-N 452.577 0.729 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2ccc(OCCO)c(OC)c2)CC1 1690143775 BDDKWSZNZNNBMS-LJQANCHMSA-N 496.568 0.623 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(COc3ccccc3OC)n2CC(=O)N2CCOCC2)CC1 1690152149 ADTMHLNUWZEYMP-UHFFFAOYSA-N 496.568 0.690 30 10 JCEE C=CCNC(=O)Cn1c(-c2noc3c2COCC3)nnc1N1C[C@H](C(=O)NCCOC)CC[C@H]1C 1690670129 ZMWASPUIKYZTKH-HZPDHXFCSA-N 487.561 0.676 30 10 JCEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 1705567806 ZWPSFBJKQYJXFY-WMZOPIPTSA-N 466.560 0.994 30 10 JCEE C#CCN1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CC[S@](=O)CC)CC1 1705634425 VDWNVSVZOZSCLO-WJOKGBTCSA-N 478.644 0.719 30 10 JCEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@]2(C1)OCc1ccccc12 1705898039 ZDFKSNBJTNEFQN-VFNWGFHPSA-N 460.560 0.826 30 10 JCEE CCN1CCN([C@@H]2CCN(c3nnc(-c4cccc(C#N)c4)n3CCNS(C)(=O)=O)C2)CC1 1710289303 HFURUZMJWARASU-HXUWFJFHSA-N 472.619 0.582 30 10 JCEE CCN1CCN(CCCn2c(COc3ccc(C#N)cc3)nnc2N2CCS(=O)(=O)CC2)CC1 1710301549 HGOVZAKNTHINNU-UHFFFAOYSA-N 487.630 0.991 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(OC)nc1OC 1722396017 FIMDDFHMDAFLSR-GOSISDBHSA-N 488.570 0.534 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C(CC)CC)N(C)C)CC1 1722438110 SZEOFZZZVPRSFR-NHCUHLMSSA-N 495.694 0.733 30 10 JCEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC)[C@@H](C)C1 1722461871 RIYNEOJSYLGEGP-DLBZAZTESA-N 456.638 0.508 30 10 JCEE C#CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1740717648 XPOLTTSBSUTFRD-KRWDZBQOSA-N 482.632 0.121 30 10 JCEE C=CCNC(=O)Cn1c(-c2ccc(C#N)cc2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1740954158 DFCFJRNEIRUMNY-UHFFFAOYSA-N 457.560 0.979 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3COCCN3C(=O)OC(C)(C)C)n2CC(=O)NC(C)C)CC1 1748989955 SAOUYWGKPTVCHQ-GOSISDBHSA-N 475.594 0.866 30 10 JCEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)N2CCCC2)CC1 1749039684 YXNABSRXTKERRP-QGZVFWFLSA-N 466.633 0.884 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@H]3CCC(=O)N3)n2CCS(=O)(=O)NC(C)C)c1 1760128663 OXFVPZJMNWYCRH-GOSISDBHSA-N 487.586 0.613 30 10 JCEE C#CCCCn1c([C@@H]2CCO[C@H]2C(C)(C)C)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1760161623 LXHRYTOWWRWSMC-IEBWSBKVSA-N 455.567 0.945 30 10 JCEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1Cc1cccc(CN(C)C)c1)[C@@H]1CCS(=O)(=O)C1 1760188374 OSEZRWCJEINIIM-WOJBJXKFSA-N 470.599 0.966 30 10 JCEE C=CCNC(=O)Cn1c(Cc2ccccn2)nnc1N1CCC([C@H]2NC(=O)N(C)C2=O)CC1 1760524952 OTYFUJOHIGCEAD-LJQANCHMSA-N 452.519 0.333 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCC(N2CCNC2=O)CC1 1760549002 USVLRNNYCYXBEF-UHFFFAOYSA-N 453.569 0.011 30 10 JCEE C=CCO[C@@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cc(Cl)cc(I)c1 1772770710 ZKWZBUPKASVWDC-UTGUJQJDSA-N 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C=CCOc1ccccc1Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(S(C)(=O)=O)CC1 1286795611 KOIFIAZDWCPDRQ-KRWDZBQOSA-N 460.560 0.924 30 10 JCEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC2(CCN(C)C2=O)CC1 1300412218 ZGANAYNUQKOHDY-QGZVFWFLSA-N 464.592 0.473 30 10 JCEE C#CCN(c1nnc([C@@H]2COc3ccccc3O2)n1CCCNC(C)=O)[C@@H]1CCS(=O)(=O)C1 1300495977 MCWQUVSECZJVET-XLIONFOSSA-N 473.555 0.944 30 10 JCEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C(=O)N(C)C)CCCC1 1300630930 JUJLSACMIZQLKB-QGZVFWFLSA-N 466.608 0.719 30 10 JCEE C#CCN(CCOC)c1nnc(CN2CCCC2=O)n1C[C@]1(N2CCOCC2)CCSC1 1300674747 DYGNIIAUSJAZBA-JOCHJYFZSA-N 462.620 0.694 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCn2ccnc2C)C1 1301555536 CKYREODWXDQFSC-RTBURBONSA-N 479.607 0.988 30 10 JCEE C[C@@H]1CN(c2nccnc2C#N)CCN1c1nnc(C(C)(C)C)n1CC(=O)N1CCOCC1 1305121194 HIVUYDDIKKBJRV-MRXNPFEDSA-N 453.551 0.811 30 10 JCEE CN(c1nnc(-c2cccc(C#N)c2)n1Cc1nncn1C)C1CCN(S(C)(=O)=O)CC1 1314681851 HJROPWFZTDTLTJ-UHFFFAOYSA-N 455.548 0.854 30 10 JCEE 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C#CCNS(=O)(=O)c1cccc(C(=O)NCc2nn(C)cc2I)c1 1140972944 WGNCDMDGRUYAKK-UHFFFAOYSA-N 458.281 0.866 30 10 JCEE CCN1CCCC[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](F)(C#N)C1 1296086271 HLVDEKABBXIQLK-MBOZVWFJSA-N 469.587 0.927 30 10 JCEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nncn1-c1ccccc1 1300312391 ZLACJEUQRRUPGY-AEFFLSMTSA-N 470.559 0.698 30 10 JCEE C#CCN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCCN1C(=O)NC2(CCCC2)C1=O 1300431001 RPPWJLMKAULEDW-CQSZACIVSA-N 451.553 0.212 30 10 JCEE C=CCS(=O)(=O)CCn1c(COc2ccc(F)cc2)nnc1N1CCS(=O)(=O)CC1 1301592885 FYBIHQUPZDBYJN-UHFFFAOYSA-N 458.537 0.832 30 10 JCEE C#CCN1CCN(c2nnc(C(=O)NCc3ccc(Cl)cc3)n2Cc2nnn(C)n2)CC1 1359029485 YVOFTPQUZNBZRY-UHFFFAOYSA-N 454.926 0.189 30 10 JCEE C=CCCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)OC)CC1 1359227807 MTGYNFJRXHKIQA-INIZCTEOSA-N 472.568 0.092 30 10 JCEE CN(C)S(=O)(=O)c1cccc(S(=O)(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)c1 1475179368 FSVQHNBSPJICGG-BBRMVZONSA-N 458.562 0.974 30 10 JCEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCN(C)CC(F)(F)F)[C@@H]1CCS(=O)(=O)C1 1507622930 OVVGUJJTIRJWQD-OAHLLOKOSA-N 476.525 0.635 30 10 JCEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCn1cc([C@@H]2CCOC2)cn1 1507711292 SQNSFPRIAWIWHB-QZTJIDSGSA-N 462.576 0.667 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C)[C@H]1C 1508144109 BDURAKNTLAPFSB-OAGGEKHMSA-N 461.610 0.447 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1CCN(C)CC(F)(F)F)[C@H]1CCS(=O)(=O)C1 1539229668 GPQZCYLELCRWOH-HNNXBMFYSA-N 476.525 0.521 30 10 JCEE C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2Cc2ccccc2S(=O)(=O)N(C)C)CC1 1539443977 DJMFZGACICCYHT-UHFFFAOYSA-N 468.587 0.732 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ncnn2C(C)(C)C)CC1 1539477802 ZDXJDUFZLVILLF-INIZCTEOSA-N 453.551 0.590 30 10 JCEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(S(=O)(=O)CC)CC1 1539705013 LUSYBCNPVLREFZ-INIZCTEOSA-N 461.610 0.591 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1cccs1 1540871538 NVRNOXGSWVSRLV-HNNXBMFYSA-N 454.578 0.611 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(COC)CC1 1540905250 SDDMXEZJUWSBFP-KRWDZBQOSA-N 491.636 0.075 30 10 JCEE C#CCNC(=O)CN1CCN(C(=O)c2cn(CCOc3ccc(C=O)cc3Cl)nn2)CC1 1568701230 JJFCSXHRXRSLAD-UHFFFAOYSA-N 458.906 0.330 30 10 JCEE C#CCCCn1c(CN2CCCC2=O)nnc1N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1 1587879357 RZJSQHSYNPEGCN-UHFFFAOYSA-N 469.590 0.754 30 10 JCEE C=CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1)[C@@H]1CCS(=O)(=O)C1 1652734813 GYHGTEXIKYSMBB-MRXNPFEDSA-N 459.565 0.334 30 10 JCEE C#CCN(CCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)[C@@H]1CCS(=O)(=O)C1 1657713326 AXLVJABGFWBCQZ-GOSISDBHSA-N 453.586 0.922 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCC(C)(F)F)[C@@H]1CCS(=O)(=O)C1 1689979642 FMSQUYOXPQNYFE-QWHCGFSZSA-N 453.537 0.560 30 10 JCEE C#CCN(c1nnc(Cc2ccccc2F)n1CCN1CCCS1(=O)=O)[C@@H]1CCS(=O)(=O)C1 1689991988 FQOSVSZFTYAOFU-GOSISDBHSA-N 495.602 0.670 30 10 JCEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@](C)(O)c1ccccc1 1690103838 HRQWCLINVPKBAG-KNQAVFIVSA-N 477.587 0.605 30 10 JCEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@H]1CCO[C@H](C)C1 1690103854 HXOPFIRIDAUAFP-QYZOEREBSA-N 469.608 0.902 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@@H]3CCC(=O)N3)n2CCCS(C)(=O)=O)c1 1705505768 SPKRSIBWNQCOBN-KRWDZBQOSA-N 458.544 0.720 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@H](C(C)C)N2CCOCC2)CC1 1705651297 QYCNEMNVYDTXCI-OAQYLSRUSA-N 485.633 0.723 30 10 JCEE C#CCN(c1nnc(-c2ccccn2)n1C[C@@H]1CCCN1CCCO)[C@H]1CCS(=O)(=O)C1 1722361136 LMPINXLUNSMWBO-OALUTQOASA-N 458.588 0.814 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2COCCN2C(=O)OC(C)(C)C)n1C[C@@]1(O)CCN(C)C1 1722383418 HLAMTOCLAVQHGF-WZONZLPQSA-N 458.563 0.726 30 10 JCEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1ccc(O)cc1 1722427473 VONWJHSZPMEIKB-LJQANCHMSA-N 463.560 0.645 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(N(C)C)CCCC2)CC1 1722438601 ZWJYXFDZSAVJII-LJQANCHMSA-N 479.651 0.241 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)Cc1ccc(C(=O)NC)cc1 1722698990 QCRVBNQNOYOYDO-KRWDZBQOSA-N 460.560 0.478 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)NC(CC)CC)nnc1N1CCN2C(=O)CC[C@@H]2C1 1722726180 YAMZXIKPTXQOMC-MRXNPFEDSA-N 452.581 0.608 30 10 JCEE C#CCN(c1nnc(-c2ccc(Cl)nc2)n1CCN1CCCS1(=O)=O)[C@@H]1CCS(=O)(=O)C1 1740619913 MSMIMJRGAZGWOJ-MRXNPFEDSA-N 499.018 0.656 30 10 JCEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1740710127 VHRXBVZCQWKZHJ-HOTGVXAUSA-N 470.621 0.082 30 10 JCEE C=C(Br)Cn1c(C2CCC2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1740743796 FMOYYXPRXDKPJG-UHFFFAOYSA-N 465.356 0.921 30 10 JCEE C=CCS(=O)(=O)CCn1c(Cc2ccncc2)nnc1N1CCC(N2CCNC2=O)CC1 1740992472 HDZXBSQUYAGYNN-UHFFFAOYSA-N 459.576 0.859 30 10 JCEE C[C@H](C#N)CN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCN1CCC[C@H]1C(=O)N(C)C 1741130673 BBVVMZBCJKZPOR-SQNIBIBYSA-N 465.624 0.719 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ncccn2)CC1 1749118021 BJUJRIUQCSFONG-KURKYZTESA-N 476.607 0.986 30 10 JCEE C#CCN(c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CC(=O)NCC=C)[C@H]1CCS(=O)(=O)C1 1760183648 PUXQUQAMAZBHPS-KRWDZBQOSA-N 491.595 0.278 30 10 JCEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)NC(=O)OC(C)(C)C 1760235167 DSVMXQSHXYNBLI-CVEARBPZSA-N 470.596 0.984 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O 2267597408 QITPSRQCZFTCII-QWHCGFSZSA-N 451.333 0.214 30 10 JCEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NCC2(O)CCN(Cc3ccccc3)CC2)n1 2281956873 DOLYBSSTZJLYMV-UHFFFAOYSA-N 455.368 0.871 30 10 JCEE Cc1nn(C)c(C(=O)NCC(CO)(CO)NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2286187991 OYGQUOOWOPSAOO-UHFFFAOYSA-N 468.360 0.006 30 10 JCEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n1N 20911750 CTKYEYKWRHZKEX-ODCIPOBUSA-N 486.566 0.267 30 10 JCEE C=CCNC(=O)CN1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)CC1 33233810 UWPBSIAOMRWPDL-UHFFFAOYSA-N 464.588 0.976 30 10 JCEE COCCNC(=O)C(C#N)=c1sc(=Cc2cnn3ccccc23)c(=O)n1-c1ccc(OC)cc1 729668882 UDJJPSWWZQJOCU-UHFFFAOYSA-N 475.530 0.821 30 10 JCEE C#CCNC(=O)CN1CCN(C(=O)CN(C)c2cc(Br)ccc2[N+](=O)[O-])CC1 1140132320 DNUNTUNYOCAFHY-UHFFFAOYSA-N 452.309 0.687 30 10 JCEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCNC(=O)c2cccc(OC)c2)CC1 1286471500 LBRBFWOGFWPGBN-KRWDZBQOSA-N 489.602 0.082 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H](Cc2ccc(F)cc2)C(N)=O)CC1 1286478885 HUUFWLFYKLEJMA-PKOBYXMFSA-N 453.522 0.468 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCO[C@@H](C)C2)CC1 1286487191 SKCCPNQKDGVEFP-YESZJQIVSA-N 466.608 0.669 30 10 JCEE Cc1cc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(CC#N)CC2)n(C)n1 1290569253 APJSCECUZLZHEY-SFHVURJKSA-N 462.580 0.831 30 10 JCEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc2c(c1)OCCO2 1300672121 WCLKXHYXMFDXAH-FQEVSTJZSA-N 491.570 0.517 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@]3(OCC)CCOC3)n2C[C@H](C)CN2CCOCC2)CC1 1300716610 NZMRFEJUZVASFN-NLFFAJNJSA-N 488.633 0.864 30 10 JCEE C#CCCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1358904721 KOPWKYAIGQCACT-OAHLLOKOSA-N 460.626 0.552 30 10 JCEE C=CCN(CC=C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CCC1 1359272336 PNUBCFASBSHSLM-MRXNPFEDSA-N 473.621 0.757 30 10 JCEE C=CCOc1ccc(Cn2c(C(=O)NC(CC)CC)nnc2N2CCN3C(=O)C(=O)NC[C@H]3C2)cc1 1359306557 KMBYCMPZNXWLEX-IBGZPJMESA-N 495.584 0.957 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCCO2)nnc1N1CCC(CNS(C)(=O)=O)CC1 1359336288 KRSDXEYNKVTFTF-MRXNPFEDSA-N 461.610 0.496 30 10 JCEE CCNC(=O)N1CCN(c2nnc(-c3cccc(C#N)c3)n2CCS(=O)(=O)NC(C)C)CC1 1502446922 GDHPYWFLWWELNK-UHFFFAOYSA-N 474.591 0.996 30 10 JCEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C(C)C 1507771820 DJEMYSOEEIJGPI-OXQOHEQNSA-N 452.581 0.375 30 10 JCEE C=CCNC(=O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N(C)[C@H](C)[C@@H](C)S(C)(=O)=O 1508071769 FIHDDGYDIQDDNL-HUUCEWRRSA-N 483.616 0.909 30 10 JCEE C=CCS(=O)(=O)CCn1c(CC(C)C)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1508145982 SSJLBXZYWUOHIY-UHFFFAOYSA-N 454.597 0.652 30 10 JCEE CCc1nn(C)c(OC)c1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](F)(C#N)C1 1513772921 HUXBYYXZCNUTGE-BFUOFWGJSA-N 451.528 0.975 30 10 JCEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CS(=O)(=O)CC 1539126485 WGGTWMXSQPWOGP-CVEARBPZSA-N 461.610 0.284 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)N1CCN(CC)CC1 1539325458 JCIHCQLNJLVQGI-LEWJYISDSA-N 491.662 0.100 30 10 JCEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](Cc2ccc(F)cc2)C(N)=O)CC1 1539432172 YMIZWHSDBITFTI-AEFFLSMTSA-N 491.593 0.127 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCCCO3)n2CCCNS(C)(=O)=O)CC1 1539482869 XSUWSXHKVIYZOC-KRWDZBQOSA-N 452.581 0.425 30 10 JCEE C=CCCOCCn1c(Cc2ccccc2OC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1540037250 GNGGLIOFVXXWKE-GOSISDBHSA-N 454.531 0.617 30 10 JCEE CCOC1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@H](C#N)C2)CCCC1 1547928759 DGOHFYBDKQISQW-IAGOWNOFSA-N 468.580 0.689 30 10 JCEE C#CCNC(=O)CN1CCCN(C(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)CC1 1585000139 OSJBTHPOOFEFAG-IBGZPJMESA-N 456.568 0.688 30 10 JCEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCCc1ccccc1 1587641361 ZSPHGUQDYFPERC-IEBWSBKVSA-N 474.587 0.428 30 10 JCEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCC[C@@H]1N1CCCS1(=O)=O 1588083793 JZXWSCVOIPEEKC-KSZLIROESA-N 482.632 0.165 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2ccsc2)CC1 1588837372 RMRGQVPYMNJUBN-GOSISDBHSA-N 464.617 0.670 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCCO3)n2CCN2CCCS2(=O)=O)CC1 1588929922 JBKIRUCYPRBYIA-GOSISDBHSA-N 464.592 0.521 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCCCO2)nnc1N1CCN(c2ncccc2C(N)=O)CC1 1595797816 IWYBTUOBELYHFL-GOSISDBHSA-N 489.602 0.941 30 10 JCEE COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)NCC2(C#N)CCOCC2)c1OC 1653634076 GRVDARCZVNTXIR-UHFFFAOYSA-N 453.517 0.775 30 10 JCEE C#C[C@H](NC(=O)NCCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)[C@@H]1CCCO1 1679509179 YOQBJSCKZSEWEW-IRXDYDNUSA-N 459.546 0.271 30 10 JCEE C#CCN(c1nnc(COc2ccccc2OC)n1CCC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1689996730 NGTIPBOFXGWXSX-QGZVFWFLSA-N 475.571 0.971 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1C[C@H](F)CN1Cc1nccn1C 1690033377 WJHXJJPRODRXAL-FHWLQOOXSA-N 490.609 0.697 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2C[C@@]2(O)CCSC2)CC1 1690154745 YFHONOOQVYFUMC-SPEDKVCISA-N 463.604 0.836 30 10 JCEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)O[C@]2(CCCOC2)C1 1690174598 FLELLPUHYGPUJR-BBTUJRGHSA-N 499.659 0.752 30 10 JCEE C=C(Cl)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](N2CCCC2=O)C1 1690345748 CHIJCGVQSIOUEN-JKSUJKDBSA-N 472.999 0.955 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 1690671467 WQOXMTNTXVWBAH-QGZVFWFLSA-N 471.537 0.984 30 10 JCEE CS(=O)(=O)NCCn1c(-c2cccc(C#N)c2)nnc1N1CC[C@H](CN2CCOCC2)C1 1698318684 HCXJDLNWEGZRKG-GOSISDBHSA-N 459.576 0.524 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCOC[C@H]1CCOC1 1705494615 CJVKFQRIXIWXDL-KSZLIROESA-N 455.581 0.512 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(NC(C)=O)nc1 1705495740 USCIORBYLATHBR-WMLDXEAASA-N 461.548 0.471 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCCC[C@@H]1CC 1705583005 OKOCWFDZAQPDKC-PMACEKPBSA-N 462.620 0.948 30 10 JCEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(-n2cncn2)c1 1705613055 UVWGDUUBGGKUEI-LJQANCHMSA-N 470.559 0.700 30 10 JCEE C=CCS(=O)(=O)CCn1c(CCN2CCN(c3ccccc3)CC2)nnc1N1CCO[C@H](C#N)C1 1705938334 VQZNTVXOBCAUTA-JOCHJYFZSA-N 499.641 0.972 30 10 JCEE C#CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)CC[C@@H]2C1 1722316324 HGAKEIUREHKZIS-IAGOWNOFSA-N 450.565 0.226 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@](C)(O)CCC(C)C 1722384401 QEHWSTDYTYCOAL-NQIIRXRSSA-N 451.593 0.871 30 10 JCEE C=CCO[C@H]1CCN(c2nnc(-c3cnccn3)n2CCS(=O)(=O)N2CCSCC2)C1 1722712263 OHDLVMDHTPDNGV-INIZCTEOSA-N 465.605 0.895 30 10 JCEE C=C(C)COCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN([C@H](C)C(=O)N2CCCC2)CC1 1740792492 JBYYMEDKFYHJDL-MOPGFXCFSA-N 459.595 0.955 30 10 JCEE C=C(C)COCCn1c(CN2CCCC2=O)nnc1N1CCC[C@@H](N2CCCS2(=O)=O)C1 1740796238 TUQRZXDTEFVXCF-GOSISDBHSA-N 466.608 0.998 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H]2OCC[C@@H]2C1 1740992024 LFAFUSFOLABXBG-IKGGRYGDSA-N 458.606 0.786 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1ccc(N2CCOCC2)cc1 1748826126 NGCMWUSGAFBZIA-GOSISDBHSA-N 456.572 0.846 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCOC2CCCC2)CC1 1748989834 QMDZQWDJUAGWLL-FQEVSTJZSA-N 480.635 0.716 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2C[C@]2(O)CCO[C@H]2C)CC1 1749003682 RTVZGJYMKHULQX-GLYQVZKVSA-N 475.590 0.824 30 10 JCEE CS(=O)(=O)N1CCO[C@H](c2nnc(N(CCC#N)CC3CC3)n2C[C@@H]2CCS(=O)(=O)C2)C1 1750209418 GQSPJONIOJKXOL-IRXDYDNUSA-N 486.620 0.176 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2CC(F)(F)C2)CC1 1760260742 AGKODGGWSXMHLQ-MRXNPFEDSA-N 458.535 0.412 30 10 JCEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(CN2CCOCC2)CC1 1760274396 JFPXGBLTGKQIMS-QGZVFWFLSA-N 470.665 0.803 30 10 JCEE C=CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@]2(C)C1 1760440318 HCRMPYAMBYQFOY-BEFAXECRSA-N 454.553 0.608 30 10 JCEE CC(=O)N1CCN([C@@H]2CN(c3nnc(CC(C)C)n3CCN/C(O)=C3\N=CC=CC3=O)C[C@@H]2C)CC1 1760623281 ZSOHPRGTAQPRPD-JOFKGAKYSA-N 498.632 0.992 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N1C[C@H](O)CC12CN(C(=O)OC(C)(C)C)C2 2282694663 VVSZBAFJHGCDPR-CYBMUJFWSA-N 463.344 0.311 30 10 JCEE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H]1CNC(=O)c1cnsc1B1OC(C)(C)C(C)(C)O1 2337337837 IFOLCTDKOPRVSZ-MCIONIFRSA-N 469.369 0.513 30 10 JCEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@H](CCO)COCc1ccccc1 2343586597 TTXUZDMHUQMWJK-KRWDZBQOSA-N 465.381 0.965 30 10 JCEE N#Cc1ccc(CNC(=O)C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c(F)c1 609256159 WSBFLVNRFOCBHC-HXUWFJFHSA-N 452.442 0.967 30 10 JCEE C[C@H](OC(=O)C/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc2c(c1)OCCO2 831243313 HAMXMKOISFMIMM-AWEZNQCLSA-N 473.507 0.787 30 10 JCEE C#CCNS(=O)(=O)c1ccc(C(=O)N(C)CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 917407830 FAUXVTYFABLFPS-UHFFFAOYSA-N 478.571 0.749 30 10 JCEE CC(C)NC(=O)CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3ccccc3[N+](=O)[O-])n2)CC1 1084473706 IDYLWSGSQGPHHE-UHFFFAOYSA-N 489.562 0.920 30 10 JCEE C#CCn1ccc(CN(CCOC)c2nnc(C(=O)N3CCCC3)n2C[C@H]2COCCO2)n1 1286469046 CNIIGCOSMJKUDS-IBGZPJMESA-N 457.535 0.412 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@]3(OCC)CCOC3)n2CC(=O)NCC2CC2)CC1 1286488079 KZTVCRFRFVLCGW-QHCPKHFHSA-N 458.563 0.422 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(C)=O)C[C@@H]1C 1286546322 IJNMNUAMQOXURT-IDCNUPLLSA-N 454.597 0.927 30 10 JCEE C=CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN([C@H](C)C(=O)NCCCOC)CC1 1286774837 KWAUGBYQLZHUSR-SJORKVTESA-N 454.597 0.029 30 10 JCEE C#CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)CC1 1300365211 RIECQSZOEMJJIT-GOSISDBHSA-N 454.597 0.183 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CCCCCS(C)(=O)=O)CC1 1300711220 TXSOMKGXAXQWDZ-UHFFFAOYSA-N 478.619 0.695 30 10 JCEE C=CCNC(=O)Cn1c(-c2ccccc2)nnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 1301491860 PHSUFAILIDOEKG-IBGZPJMESA-N 474.587 0.878 30 10 JCEE C=CCSCCn1c(-c2cnccn2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1301605914 CXGNTJKWXCWYDF-UHFFFAOYSA-N 458.592 0.635 30 10 JCEE C=CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](NC(=O)NC2CC2)C1 1301613338 WDVAUCSVMPQVIN-SJORKVTESA-N 499.663 0.571 30 10 JCEE CC(C)NC(=O)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1303447154 CSRZTZNYEWGIRL-UHFFFAOYSA-N 466.546 0.916 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@H](C(C)C)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1358966646 SZBHCZOBVWSFNI-VQTJNVASSA-N 492.646 0.384 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCOC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1 1359045038 VDJXIDMNYVUJGS-FKNXBIFSSA-N 481.557 0.664 30 10 JCEE C=CCO[C@H]1CCN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CCS(=O)(=O)N(C)C)C1 1359318668 JNAIMGKYWLEZTD-INIZCTEOSA-N 487.586 0.865 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1Cc1cccc(C(=O)N(C)C)c1)[C@H]1CCS(=O)(=O)C1 1507640809 WLJMJAJQHYGDNB-FQEVSTJZSA-N 498.609 0.777 30 10 JCEE C=CCNC(=O)Cn1c(N2CCN(C(=O)N3CCCC3)CC2)nnc1[C@@]1(OCC)CCOC1 1508097856 LFFIHOJIRRTMBY-JOCHJYFZSA-N 461.567 0.570 30 10 JCEE C=CCOc1ccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCN(S(C)(=O)=O)CC2)cc1 1508100469 KYRDUAVMIQBGEW-GOSISDBHSA-N 495.627 0.875 30 10 JCEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCSCC=C)[C@@H]1CCS(=O)(=O)C1 1539221262 ZBVFWFXYLGUWCA-HZPDHXFCSA-N 458.631 0.726 30 10 JCEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](N2CCN(CC)CC2)C1 1539496608 HKQOIZBJMOLVKJ-ROUUACIJSA-N 469.681 0.471 30 10 JCEE C=CCNC(=O)Cn1c(COc2ccc(OC)cc2)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1540875677 UMPFMGMXPWLJPI-UHFFFAOYSA-N 483.529 0.689 30 10 JCEE N#CCCN(CCN1CCOCC1)C(=O)c1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 1542438352 BEWZTQUOTBUDLX-UHFFFAOYSA-N 450.561 0.520 30 10 JCEE CNC(=O)[C@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2CCNC(=O)C(C)C)CCO1 1554451007 BAFFBXNQGGYHBX-GOSISDBHSA-N 455.519 0.452 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCNC(=O)[C@H](C)CCC)[C@@H]1CCS(=O)(=O)C1 1588053694 HHXKEUQAZTWQME-ZACQAIPSSA-N 464.592 0.408 30 10 JCEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(O)nc3c(Br)cccc23)CC1 1588199469 QAGAJHALENQPJL-UHFFFAOYSA-N 453.318 0.928 30 10 JCEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCO[C@@]2(CCO[C@H]2C)C1 1595821646 CBRWLTZMQJDBKV-JXFKEZNVSA-N 453.565 0.386 30 10 JCEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 1622498212 AIQPWOSDXQFQCV-UHFFFAOYSA-N 456.424 0.388 30 10 JCEE C#CCN(CCOC)c1nnc([C@H]2CCC(=O)N2)n1Cc1ccc(N2CCO[C@H](C)C2)nc1 1690102414 KSIPQHZXTLDXOU-IEBWSBKVSA-N 453.547 0.984 30 10 JCEE C=CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCc1ccco1)C1CC1 1690545791 YUOUNKBWSTVZSD-KRWDZBQOSA-N 464.548 0.675 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2cccn2C)nnc1N1CCC(C(=O)N2CCOCC2)CC1 1690722795 VUXDOFXBDHRTIN-UHFFFAOYSA-N 476.603 0.960 30 10 JCEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1c(C)coc1C)[C@@H]1CCS(=O)(=O)C1 1705559467 BBIMRFWWUBDNRB-GDBMZVCRSA-N 469.589 0.773 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCc2nccn2C1 1705583279 UMAHHCDNOLZSBE-ZWKOTPCHSA-N 457.560 0.143 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 1722365609 OLYDMYDWWBYCED-MAUKXSAKSA-N 483.591 0.897 30 10 JCEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1ccc(O)cc1 1722427471 VONWJHSZPMEIKB-IBGZPJMESA-N 463.560 0.645 30 10 JCEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cc(C#N)ccn2)CC1 1722451913 PUCIDXMWSAJTHX-INIZCTEOSA-N 474.616 0.848 30 10 JCEE C#C[C@]1(C)CCCN1c1nnc([C@H]2OCC[C@H]2COC)n1CC1(O)CCS(=O)(=O)CC1 1722474292 BCCWKLZAAYWKJL-ABSDTBQOSA-N 452.577 0.934 30 10 JCEE C=C(Br)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1722490396 WXEKQGAKPGRNAY-HNNXBMFYSA-N 486.330 0.784 30 10 JCEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H](Cc2ccc(F)cc2)C(N)=O)CC1 1740688102 AGTICKWIBAUUFT-LJQANCHMSA-N 467.549 0.753 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(CC2CCOCC2)CC1 1740991640 ATWIFYPVPLNELP-IBGZPJMESA-N 453.609 0.931 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)NC(CC)CC)nnc1N1CCN(c2c(C#N)c(C)nn2C)CC1 1749650337 SPNSQZMHZPUWCG-UHFFFAOYSA-N 482.593 0.739 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(OC)c1OC 1760206241 UPSAJZXEWQQNOB-LJQANCHMSA-N 473.555 0.749 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@]2(CNC(=O)C2)C1 1760315265 CBINLDCKNLLAFN-MQJTVSLUSA-N 452.581 0.586 30 10 JCEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](c2ccc(F)cc2)C1 1760516980 ZDUKQZWTQBOWRP-RHSMWYFYSA-N 466.539 0.908 30 10 JCEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc(Br)c(O)c(OC)c1 1865721794 BNZVGPUSRGGILM-GFCCVEGCSA-N 493.314 0.558 30 10 JCEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)n1 2282505152 ZLFSQRNCNIASHC-DZGCQCFKSA-N 486.400 0.225 30 10 JCEE C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(C(=O)OC)cc2)c(=O)n1C[C@H]1CCCO1 514475349 WPENVGYFYXIDRL-QGZVFWFLSA-N 453.520 0.681 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3ccc(-n4cnnn4)cc3)n2CCC(=O)NC)CC1 1286489224 KEXOVXDVOBKYHV-UHFFFAOYSA-N 462.518 0.023 30 10 JCEE C=CCNC(=O)Cn1c(-c2nnc(O)c3ccccc23)nnc1N1CCN(C(=O)COC)CC1 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490.590 0.008 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)N1CCSCC1 1748671312 IPIWXXLPIKIYFE-GJZGRUSLSA-N 461.635 0.017 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ncn(C)n2)c1 1748692012 BEPHXLDQKMFXHT-INIZCTEOSA-N 468.543 0.413 30 10 JCEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(OCCO)c(OC)c1 1748789719 AUJHCCCHLFXWDN-LJQANCHMSA-N 479.559 0.108 30 10 JCEE C#CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC=CCC1)[C@H]1CCS(=O)(=O)C1 1748816979 BTYCFJDTBUQFST-QYZOEREBSA-N 497.643 0.594 30 10 JCEE C#CCN(CC#C)c1nnc(-c2nnc(O)c3ccccc23)n1CCN1CCCS1(=O)=O 1748842675 RNYMCPOCDASGOV-UHFFFAOYSA-N 451.512 0.702 30 10 JCEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(Cc2cc(C)on2)CC1 1749738707 VOETUFQGYPAFQE-UHFFFAOYSA-N 477.591 0.620 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3cnn(C)c3)n2Cc2cccc(S(=O)(=O)NC)c2)CC1 1760268354 IGTCYNHPRHIAKC-UHFFFAOYSA-N 496.597 0.601 30 10 JCEE C=CCNC(=O)Cn1c(N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)nnc1C(C)(C)C 1760528855 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1595884002 FGZWAPSQPXAFFP-LSDHHAIUSA-N 458.610 0.197 30 10 JCEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](CNC(=O)OC(C)(C)C)c2ccccc2)CC1 1650846000 FBZLJLTTYCZUCG-SFHVURJKSA-N 450.561 0.907 30 10 JCEE C#CCOc1ccc(CNC(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)cc1 1686547987 CEJTUWMKPIXKTR-QZTJIDSGSA-N 450.561 0.880 30 10 JCEE C#CCCCCn1c(-c2cccn2C)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1689883915 BZEHLHDNRJMTPX-UHFFFAOYSA-N 451.535 0.554 30 10 JCEE C#CCN(c1nnc(C(=O)Nc2ccccn2)n1C[C@]1(O)CCO[C@@H]1C)[C@H]1CCS(=O)(=O)C1 1689978461 WAVVQVWYXWYWRY-VWKPWSFCSA-N 474.543 0.092 30 10 JCEE C#CCN(c1nnc(-c2ccc(C#N)cc2)n1C[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1689981761 AUYZVAYFOMGKDB-HKUYNNGSSA-N 473.580 0.878 30 10 JCEE C#CCN(CC)c1nnc(-c2csc(N3CCOCC3)n2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1690072349 DUFARFJMDSBHBX-INIZCTEOSA-N 479.632 0.979 30 10 JCEE C=C(C)COCCn1c(CN2CCCC2=O)nnc1N1CCC([C@]2(C)NC(=O)NC2=O)CC1 1690316215 AKHKGOKAMJIXJK-QFIPXVFZSA-N 459.551 0.808 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C[C@H]2CCOC2)CC1 1690714166 GQLALEMOYIWFAX-GOSISDBHSA-N 489.602 0.685 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCC(CN2CCOCC2)CC1 1690722212 BDJGGNCBVSVCHH-UHFFFAOYSA-N 461.592 0.885 30 10 JCEE COc1cc(-c2nnc(N3CC[C@](F)(C#N)C3)n2CCNS(C)(=O)=O)cc(OC)c1OC 1697251670 ATKBFUKCPVGOHS-IBGZPJMESA-N 468.511 0.962 30 10 JCEE C#CCN(c1nnc([C@@H]2COc3ccccc3O2)n1CC(=O)NC(C)C)[C@H]1CCS(=O)(=O)C1 1705566519 NVXYEHZSJCOURG-LPHOPBHVSA-N 473.555 0.942 30 10 JCEE C=CCS(=O)(=O)CCn1c(CCc2ccc(OC)cc2)nnc1N1CCN2C(=O)NC[C@H]2C1 1705937645 ZWLGYBZHGDHHAC-SFHVURJKSA-N 474.587 0.887 30 10 JCEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](N2CCN(C(C)C)CC2)C1 1722323500 FLGYGGMUECKUHG-OALUTQOASA-N 451.641 0.906 30 10 JCEE C#CCN(c1nnc([C@H]2CCCO2)n1CC1(C(N)=O)CCOCC1)[C@@H]1CCS(=O)(=O)C1 1722369631 CQRKPHHZMOEOLP-HZPDHXFCSA-N 451.549 0.038 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCN2CCCCC2=O)CC1 1722444556 KQZPCDKUWJYJBH-KRWDZBQOSA-N 493.634 0.257 30 10 JCEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCCN(C(=O)C(C)C)CC1 1740993818 CXIKFCRJJQWTMC-UHFFFAOYSA-N 466.608 0.696 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCn1cc(Br)cn1 1748858627 QZVSIBZYWQWJMH-INIZCTEOSA-N 496.391 0.343 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCCCS(C)(=O)=O)CC1 1749015133 SOVYUUREVFDLJX-GOSISDBHSA-N 499.659 0.361 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCN2CCCO)C1 1749713834 ZIWSPLFIYRZWHQ-CEXWTWQISA-N 453.609 0.808 30 10 JCEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC[C@H]1CCCCO1)[C@H]1CCS(=O)(=O)C1 1760186096 KPDKENFUMITHSU-FGTMMUONSA-N 470.617 0.766 30 10 JCEE C#CCN(c1nnc([C@H]2CCCOC2)n1CC1CCS(=O)(=O)CC1)[C@H]1CCS(=O)(=O)C1 1760186867 GSLFAKVDAFHGHV-ROUUACIJSA-N 470.617 0.624 30 10 JCEE C#CCN(CC#C)c1nnc(-c2sc(N3CCOCC3)nc2C)n1CCS(=O)(=O)N(C)C 1760196970 UPCSXAPVMSLDFT-UHFFFAOYSA-N 477.616 0.511 30 10 JCEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](c2cccc(OC)c2)N(C)C)CC1 1760254223 RKZLLWPUQMXONP-WIYYLYMNSA-N 489.646 0.955 30 10 JCEE C=C(C)[C@@H]1OCC[C@H]1Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1760312799 DSHXIWPBBAPWBD-OALUTQOASA-N 487.605 0.669 30 10 JCEE CN(Cc1nc(=NC(=O)c2nn(C)cc2B2OC(C)(C)C(C)(C)O2)[nH][nH]1)C(=O)OC(C)(C)C 2282049584 BITLQUZDEDTTFE-UHFFFAOYSA-N 461.332 0.879 30 10 JCEE Cc1nsc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC[C@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C 2359267775 BSADSRRFQZSRKR-KCQAQPDRSA-N 483.396 0.822 30 10 JCEE CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](S)CCN1C(=O)CCC1=O)C(C)(C)C 4102181 JSAZXDIRFNTFPR-VBQJREDUSA-N 456.609 0.632 30 10 JCEE biogenic,in-vitro CC(C)CN1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 15445497 ACCGJSOXPOIGOS-HXUWFJFHSA-N 463.604 0.338 30 10 JCEE C#CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1)[C@H]1CCS(=O)(=O)C1 729332178 VPKLDVIQYWKBBZ-BQFCYCMXSA-N 454.570 0.747 30 10 JCEE C#CCN(c1nnc(Cc2cccnc2)n1CCC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1286392747 NFVFNJHAPBVYCY-IBGZPJMESA-N 472.571 0.140 30 10 JCEE C#CCN(c1nnc([C@@H]2CCCCO2)n1C[C@@H]1CC(=O)N(CCOC)C1)[C@H]1CCS(=O)(=O)C1 1286397296 YXSNQSJODXDOOQ-QYZOEREBSA-N 479.603 0.641 30 10 JCEE C=CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](C(=O)NC)C1 1286688682 SKHRFDZSGRWWPU-DLBZAZTESA-N 454.597 0.930 30 10 JCEE C#CCN(c1nnc(C(=O)Nc2ccccn2)n1CC[C@H]1CCOC1)[C@@H]1CCS(=O)(=O)C1 1300479309 LDRJTAWWLXSTPB-DLBZAZTESA-N 458.544 0.979 30 10 JCEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H](OC)C(C)(C)C)[C@H]1CCS(=O)(=O)C1 1300496569 SEWPWHJHVXCRDT-IKGGRYGDSA-N 472.633 0.868 30 10 JCEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC1(N(C)C)CCOCC1)[C@H]1CCS(=O)(=O)C1 1358954889 AENLLSPSRCGURR-SFHVURJKSA-N 478.619 0.252 30 10 JCEE C#CCN(c1nnc(-c2cccc(C)n2)n1CCOCCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1358962797 XKHLBZQBEWJJOM-QGZVFWFLSA-N 481.600 0.336 30 10 JCEE C#CCN(c1nnc([C@H]2COCCN2C(=O)OC(C)(C)C)n1CC1(O)CC1)[C@@H]1CCS(=O)(=O)C1 1358964479 ZRYBNUANGOQEMT-IAGOWNOFSA-N 495.602 0.738 30 10 JCEE C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(CNC(=O)c2cnn(C)c2)CC1 1359117310 UGJVKWPJELUXFH-OAHLLOKOSA-N 464.596 0.844 30 10 JCEE CN(C)C(=O)[C@H]1CCCN1CCCn1c(COc2ccc(C#N)cc2)nnc1N1CCNC(=O)C1 1503356859 BCLRSXYUCKSZNW-HXUWFJFHSA-N 480.573 0.608 30 10 JCEE C#CCN(c1nnc([C@H]2CCCOC2)n1CC1(N(C)C)CCOCC1)[C@H]1CCS(=O)(=O)C1 1507633449 SLHQEXCSGJEIOA-OALUTQOASA-N 465.620 0.910 30 10 JCEE C#CCN(CC#C)c1nnc(C(=O)N2CCCC2)n1CC1(N2CCOCC2)CC(OCC)C1 1507638134 OTXIERGWEHNYGL-UHFFFAOYSA-N 454.575 0.857 30 10 JCEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCCN1C1CC1 1507710691 JOOWPTYQKKGKDI-WOJBJXKFSA-N 480.635 0.714 30 10 JCEE C#CCSCCn1c([C@H](C)OCCOC)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1507746341 PJYINTZOQKWJTK-SFHVURJKSA-N 466.608 0.943 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)OC)CC1 1507796053 GNDPHRPPBFGEFK-KURKYZTESA-N 498.606 0.481 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](C(=O)NC)C1 1507799656 RYXCXCHXDGGEDE-XWSJACJDSA-N 496.634 0.555 30 10 JCEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H](C)CS(=O)(=O)CC 1539126488 WGGTWMXSQPWOGP-JKSUJKDBSA-N 461.610 0.284 30 10 JCEE C=CCS(=O)(=O)CCn1c(COCC)nnc1N1CCC([C@H]2NC(=O)N(C)C2=O)CC1 1540908818 OKQUWOJLPSEFBB-MRXNPFEDSA-N 454.553 0.182 30 10 JCEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(C(=O)NCC)c1 1587639050 JHQFFMXGVJOXAW-APWZRJJASA-N 474.587 0.867 30 10 JCEE C#CCN1CCN(c2nnc(-c3sc(N4CCOCC4)nc3C)n2CC(=O)NCC(F)F)CC1 1588749903 AURKAUNHFPALJR-UHFFFAOYSA-N 494.572 0.683 30 10 JCEE C=C(Cl)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1594003563 DNHKEJCEGVNSFE-IRXDYDNUSA-N 482.969 0.262 30 10 JCEE C=CC1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)NC(C)C)CC1 1594241189 IQWGYKCDQMCWKD-QGZVFWFLSA-N 454.597 0.928 30 10 JCEE C=CCCOCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2ncccc2C(N)=O)CC1 1594813671 VXBCXAXCHSIQRL-QGZVFWFLSA-N 489.602 0.593 30 10 JCEE C#CCN1CCN(c2nnc(-c3cccc(C)n3)n2CCS(=O)(=O)N2CCSCC2)CC1 1690122172 IWHMUJFFDDZDOG-UHFFFAOYSA-N 475.644 0.782 30 10 JCEE C=CCNC(=O)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCC(C(=O)OC)CC1 1690668642 CUBQXZNNACDZEZ-UHFFFAOYSA-N 465.514 0.884 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCc2nccn2C1 1705583277 UMAHHCDNOLZSBE-QZTJIDSGSA-N 457.560 0.143 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCOC3)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1705647422 DOKUDVNRDQLCQE-IRXDYDNUSA-N 457.535 0.126 30 10 JCEE C=C(Br)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H]2CCC(=O)N[C@H]2C1 1705687619 HCDJYZFXTDZFLG-RDBSUJKOSA-N 489.396 0.234 30 10 JCEE C=C(C)[C@@H]1OCC[C@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C)[C@@H](O)C1 1705704145 ZEUWURDRBPHTBA-SPOLIRPYSA-N 469.608 0.799 30 10 JCEE C=C(Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)[C@H]1C)c1ccccc1 1705742660 BRRXZANDVDWEGD-MJGOQNOKSA-N 474.587 0.991 30 10 JCEE C=CCNC(=O)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CC(=O)N(C)C[C@@H]1C 1705900544 HQDSHQHRYCOMMY-AWEZNQCLSA-N 450.503 0.161 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2ccc(C)cc2)C(=O)C1 1705904579 SHKGTAQHVBMCHW-KRWDZBQOSA-N 472.571 0.644 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2COCCN2C(=O)OC(C)(C)C)nnc1N1CCO[C@H](C#N)C1 1722698809 MRYAFHXFUPJNFQ-HZPDHXFCSA-N 461.523 0.617 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2CCCC[C@@H]2C1 1722724071 LZQSBUGLULJCGV-JKSUJKDBSA-N 460.626 0.164 30 10 JCEE C#C[C@@H](C)N(C)c1nnc(-c2csc(N3CCOCC3)n2)n1CCN1CCN(C(C)=O)CC1 1740547109 OLSRZJVVNOWXTD-QGZVFWFLSA-N 472.619 0.860 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(F)(F)C1(OC)CCOCC1 1740554333 XQFBWGKAPFEKDN-JKSUJKDBSA-N 491.561 0.900 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1Cc1cccc(C(N)=O)c1)[C@H]1CCS(=O)(=O)C1 1740626229 VVNDGNQLVFJYCU-SFHVURJKSA-N 470.555 0.174 30 10 JCEE C=C(Br)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](S(C)(=O)=O)C1 1740737854 ANZNLXQZTOGUDN-MNOVXSKESA-N 456.388 0.420 30 10 JCEE C=CCNC(=O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN(c2cnn(C)c2)CC1 1740953668 NKELCUNREBXQDJ-UHFFFAOYSA-N 484.586 0.711 30 10 JCEE C#CCN(c1nnc(Cc2csc(C)n2)n1CCCN1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1748818851 HGOOGORWUGVUJB-LJQANCHMSA-N 478.644 0.983 30 10 JCEE C=C(Cl)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](N2CCN(C(C)=O)CC2)[C@H](C)C1 1749251868 LCOZNAZYKLYAIT-UKPHBRMFSA-N 474.031 0.630 30 10 JCEE C[C@@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ncccc1N(C)C 1751095614 FJMFROGJSIDCOA-MAUKXSAKSA-N 462.580 0.859 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CCCN2CCCCC2=O)CC1 1760265151 PLNFGHBSHNLAHY-UHFFFAOYSA-N 469.590 0.883 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC=C(C)CC1 1760554353 ATNICCZDXZXYIA-MRXNPFEDSA-N 459.594 0.368 30 10 JCEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)Nc3ccccc3C#N)cc2C1=O 1866611454 XGSKCEVDULPZJU-FQEVSTJZSA-N 463.494 0.835 30 10 JCEE COC(=O)[C@H](CCNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)n[nH]1)NC(=O)OC(C)(C)C 2267139155 BVZCCFPPQQZMHU-LBPRGKRZSA-N 452.317 0.895 30 10 JCEE C#CCn1/c(=N/C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)sc2cc(S(C)(=O)=O)ccc21 13791916 MOIPEIATOKKYEI-LTFJSZEESA-N 455.583 0.838 30 10 JCEE COC[C@H](C)NC(=O)C(C#N)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CCCSC 729669887 VALFIWRBARMIOH-HNNXBMFYSA-N 471.608 0.965 30 10 JCEE CCC[C@@H](C)C(=O)NCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C#N)CC1 1293858444 CXISVCNMAWSFAL-SJLPKXTDSA-N 481.623 0.903 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc(COCC)n2CC2(O)CCS(=O)(=O)CC2)c1 1300337125 TXXVPCMJZNJXPY-UHFFFAOYSA-N 475.571 0.811 30 10 JCEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@]1(O)CCc2ccccc21)[C@H]1CCS(=O)(=O)C1 1300479852 SUNJXXXGTFXDFF-MBSDFSHPSA-N 471.583 0.877 30 10 JCEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1nccnc1C 1300672073 UZWPBGYIELWTCE-SFHVURJKSA-N 463.564 0.038 30 10 JCEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[C@@H](C)N2CCCCC2)CC1 1300682644 HZNVHYWSWWEKSZ-RTBURBONSA-N 451.641 0.908 30 10 JCEE C#CCN1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CCC(=O)N2CCOCC2)CC1 1300685872 TZOQVVPCHNAQSD-QHCPKHFHSA-N 460.579 0.323 30 10 JCEE C=CCNC(=O)Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCN(C2CC2)C(=O)C1 1301485227 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Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1C[C@H]2[C@H](NC(=O)OC(C)(C)C)[C@H]2C1 2267363013 BRVQHGOUNDLTSH-ITGUQSILSA-N 469.373 0.258 30 10 JCEE COCCn1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc4c(c3)C(=O)NC4=O)n[nH]2)cn1 59887110 XUWZFRKBMBXPBW-IFRROFPPSA-N 469.487 0.708 30 10 JCEE C#CCN(C(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)[C@@H]1CCS(=O)(=O)C1 729330676 CVOLMOQSFKUPCU-OAHLLOKOSA-N 456.542 0.165 30 10 JCEE C=CCCOCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1286712391 XWPCDMFPUXBMGI-MRXNPFEDSA-N 463.564 0.360 30 10 JCEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC(C(=O)NCC(=O)OCC)CC2)s1 1295334074 VBGBPNKWGUGTKE-UHFFFAOYSA-N 457.574 0.673 30 10 JCEE C#CCN(c1nnc(-c2ccccc2C)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1300488662 FXUJKFMKNCAYBI-SFHVURJKSA-N 457.556 0.739 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2CC[C@H]2COCCO2)CC1 1300732288 LTNKELUJVWRRQV-UFYCRDLUSA-N 461.563 0.773 30 10 JCEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)Cc1ccc2c(c1)OCCO2 1301478454 KUQQUMUZABDOQS-CQSZACIVSA-N 464.548 0.598 30 10 JCEE C=CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@]2(CCC(=O)N2)C1 1301612251 KWBFNBGILQGRIT-HNAYVOBHSA-N 470.621 0.389 30 10 JCEE C#CCN(c1nnc(CCc2ccccc2)n1CCC[C@@H]1NC(=O)NC1=O)[C@H]1CCS(=O)(=O)C1 1358965985 GAZWUGVQYRKJDK-OALUTQOASA-N 484.582 0.678 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCCN1CCC 1358979332 JMNMRRXFAQACSB-PMACEKPBSA-N 462.620 0.948 30 10 JCEE C#CCSCCn1c(C(=O)NC(CC)CC)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1359048172 HUVATWOAMWBYCK-UHFFFAOYSA-N 489.646 0.834 30 10 JCEE C=CCNC(=O)Cn1c(C2CCN(c3ncccn3)CC2)nnc1N1CCC[C@H](C(N)=O)C1 1359300438 BMFFVANKYFZHEA-KRWDZBQOSA-N 453.551 0.456 30 10 JCEE C#CCN(c1nnc(-c2ccccc2)n1CCC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1507629751 PHEWZJCKYZGVDV-LJQANCHMSA-N 457.556 0.821 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccccc1N1CCOCC1 1507653661 PSFKBMBHKHNVKU-QFIPXVFZSA-N 498.609 0.569 30 10 JCEE C#CCN1CCN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CCCS(C)(=O)=O)CC1 1507723865 XKLSERFAMHLEBP-UHFFFAOYSA-N 469.571 0.382 30 10 JCEE C=C(Br)Cn1c(Cc2ccccc2OC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1507787541 ICSXADBMAWCFOB-OAHLLOKOSA-N 475.347 0.933 30 10 JCEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(NC(=O)COC)CC1 1539516707 ARQJCPYQZKGDGU-OAHLLOKOSA-N 455.606 0.278 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(S(C)(=O)=O)CC1 1539617630 YFGMCMMRPWDOSI-AEFFLSMTSA-N 475.575 0.988 30 10 JCEE C=C(C)CN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1NC(=O)CC1(C)C 1539668542 BEFOFWQONMMJSP-HOTGVXAUSA-N 454.597 0.928 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1cccs1 1540871539 NVRNOXGSWVSRLV-OAHLLOKOSA-N 454.578 0.611 30 10 JCEE C=CCS(=O)(=O)CCn1c(CNC(=O)c2cccs2)nnc1N1CCNC(=O)[C@H]1CC 1595822950 KITIHSINPNQSMM-CQSZACIVSA-N 466.589 0.585 30 10 JCEE C#CCNC(=O)CN1CCCN(C(=O)c2cc(S(=O)(=O)N(C)C(C)C)ccc2F)CC1 1628142889 AZTJKJXTJNAGRC-UHFFFAOYSA-N 452.552 0.752 30 10 JCEE CS(=O)(=O)N=S1(=O)CCN(S(=O)(=O)c2cccc(Br)c2C#N)CC1 1663533178 BYFYAVKZWFHBTE-UHFFFAOYSA-N 456.365 0.753 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@]2(O)CCOC2)c1 1689872290 UGKSLXQRVRLIGS-VGSWGCGISA-N 473.555 0.388 30 10 JCEE C#CCN(CC#CC)c1nnc(-c2noc3c2COCC3)n1CC1(O)CCS(=O)(=O)CC1 1690043661 JDHVCVGSWXFFPB-UHFFFAOYSA-N 459.528 0.408 30 10 JCEE C=CCS(=O)(=O)CCn1c(CC)nnc1N1C[C@@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1 1690725427 PKKPDRWCGBSROI-MJGOQNOKSA-N 452.625 0.820 30 10 JCEE C#CCN(c1nnc(-c2ccccc2F)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1705565401 UNJCXFBNKPIHEA-AWEZNQCLSA-N 455.537 0.260 30 10 JCEE C#CCN(c1nnc([C@]2(OCC)CCOC2)n1CCn1cc(C)cn1)[C@@H]1CCS(=O)(=O)C1 1722366368 REFIQPHHOVSWBX-NQIIRXRSSA-N 462.576 0.762 30 10 JCEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cn(CCCC)nc2C)CC1 1722431062 FICKUUGAFQGGDS-SFHVURJKSA-N 462.624 0.997 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3cc(OC)cc(OC)c3)n2C[C@@]2(O)CCN(C)C2)CC1 1722444121 UMOKWHBZHDLCQT-RUZDIDTESA-N 482.585 0.995 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3noc4c3COCC4)n2CC(=O)NCC(F)F)CC1 1722445989 IIHMLKHVWAJSOM-UHFFFAOYSA-N 477.472 0.353 30 10 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30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCC)CC1 1690146710 UUMHUGBMTAOPRY-KRWDZBQOSA-N 452.581 0.377 30 10 JCEE C[C@@H]1C[C@H](Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@@H](C#N)C2)CCO1 1693590430 GQBBNALUILKSDZ-NCOADZHNSA-N 454.553 0.155 30 10 JCEE C#CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)=O)C[C@@H]1C 1705517008 MYRYSCOCIWZMLX-FUHWJXTLSA-N 452.581 0.472 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCN(c2ccccc2)CC1 1722296252 OBBBFHOUHUZUPH-RBUKOAKNSA-N 470.599 0.987 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCCO3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1722448718 XYHDWUSHAYHZMZ-RTBURBONSA-N 478.619 0.910 30 10 JCEE C=CCNC(=O)Cn1c(-c2nn(CC)c(=O)c3ccccc23)nnc1N1CCS(=O)(=O)CC1 1722697824 QRYSJPCLWNJLGN-UHFFFAOYSA-N 471.543 0.212 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCc2sccc2C1 1722698645 JIACVIJJLFGKSZ-INIZCTEOSA-N 480.616 0.928 30 10 JCEE CC[C@@H](C)NC(=O)CN1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC(=O)N(C)C)CC1 1727108609 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JCEE C#CCC1(O)CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)cc(OC)c2OC)CC1 1650951650 MRDFZKJAFRQFAX-UHFFFAOYSA-N 452.529 0.715 30 10 JCEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCCN(C(=O)CCC(F)(F)F)C2)CC1 1680915807 WYCUQBXXYNGMRH-CQSZACIVSA-N 453.487 0.115 30 10 JCEE C#CCN(c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CC(C)(C)O)[C@H]1CCS(=O)(=O)C1 1689982779 ULCAXTOGNNBYOF-INIZCTEOSA-N 466.585 0.746 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)CN(C2CC2)C1=O 1705598893 SDVZOEDWEQJDMD-XMSQKQJNSA-N 474.587 0.085 30 10 JCEE CNC(=O)[C@@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H]2CCCS(=O)(=O)C2)CCO1 1711368047 AKVLGBUGLNYSRQ-HKUYNNGSSA-N 488.570 0.505 30 10 JCEE C#CCN(c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@@]1(C)CN(C)C1=O)[C@@H]1CCS(=O)(=O)C1 1722360430 UIPMWEFQCXCSOZ-DYESRHJHSA-N 472.527 0.958 30 10 JCEE C=CCCOCCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1722628089 SPTUKWMNGQIIQR-QZTJIDSGSA-N 482.607 0.453 30 10 JCEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)c2ccc(F)cc2)CC1 1740951975 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C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(OC)c1 1748963831 CDJREIJOGSTRFH-LJQANCHMSA-N 463.560 0.754 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@]3(OCC)CCOC3)n2CCCc2cnn(C)n2)CC1 1749003196 AWFWRCHUDNUGBM-QHCPKHFHSA-N 470.578 0.657 30 10 JCEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2ccc(C#N)cn2)CC1 1749193274 DTNKBRRGKPBSQR-GOSISDBHSA-N 472.575 0.780 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC1(O)CCN(C(C)C)CC1)[C@@H]1CCS(=O)(=O)C1 1760188958 RRPPGIJJUYAGIT-MSOLQXFVSA-N 478.619 0.091 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1CCNC(=O)OC(C)(C)C)[C@@H]1CCS(=O)(=O)C1 1760191749 MQUILSZITQFKHC-MRXNPFEDSA-N 480.591 0.552 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1CCC(=O)NCc1ccccc1)[C@@H]1CCS(=O)(=O)C1 1760191870 OJJYFBSSZHVRIQ-HXUWFJFHSA-N 498.609 0.734 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1Cc2ccccc2O1 1760205687 HPBJBXJRTPRBQV-ICSRJNTNSA-N 455.540 0.688 30 10 JCEE C#CCN(CCOC)c1nnc(C(=O)Nc2ccccn2)n1CCN1CCN(C(C)=O)CC1 1760242646 KLVXQOSWRUVLJC-UHFFFAOYSA-N 454.535 0.176 30 10 JCEE C#CCN(CCOC)c1nnc(-c2ccc(OC)cc2OC)n1C[C@@]1(O)CCS(=O)(=O)C1 1760246112 SCTGYPFVKRWGNK-NRFANRHFSA-N 464.544 0.598 30 10 JCEE Cn1cc(C(=O)N[C@@]2(CO)CCN(C(=O)OC(C)(C)C)C2)nc1B1OC(C)(C)C(C)(C)O1 2267186768 OMGPXNIJYJXVJH-NRFANRHFSA-N 450.345 0.821 30 10 JCEE CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2267706346 WLOATEDLXUVFLE-TZMCWYRMSA-N 489.425 0.842 30 10 JCEE C[C@@H]1CN(Cc2ccccc2)C[C@@H]1NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2267707571 SXKQFNILHDZMCJ-WBVHZDCISA-N 461.397 0.913 30 10 JCEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@@H]2CO[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]23)n1 2282617850 MTFVTXZMQBMOMG-MGPQQGTHSA-N 463.344 0.478 30 10 JCEE C=CCn1c(Cn2nnc3ccccc32)nnc1Sc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 105157987 ULYFPJINVGRPDC-UHFFFAOYSA-N 450.488 0.682 30 10 JCEE C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(OC(F)F)cc2)c(=O)n1CCN1CCOCC1 603798094 SECOVYZYMBMKHP-UHFFFAOYSA-N 490.532 0.649 30 10 JCEE C#CCN(c1nnc(-c2cccc(OC)c2)n1CCS(=O)(=O)NC(C)C)[C@H]1CCS(=O)(=O)C1 1286381779 GYFPGTZZBZSONL-SFHVURJKSA-N 495.627 0.908 30 10 JCEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCOCC1CC1)[C@H]1CCS(=O)(=O)C1 1286390450 AAXDNJXBZLNJLS-ROUUACIJSA-N 470.617 0.624 30 10 JCEE C=CCCOCCn1c(N2CCN3C(=O)C(=O)NC[C@H]3C2)nnc1[C@]1(OC(C)C)CCOC1 1286716074 DTDBROZQPWWEQM-JTSKRJEESA-N 462.551 0.058 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@](C)(O)c2ccco2)C1 1286810546 SQQRNDXWDVIJSY-CBGDNZLLSA-N 481.575 0.893 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H](C)O[C@@H](C2CC2)C1 1286818048 SMRZNLWZNCNBKX-OFQRWUPVSA-N 461.610 0.493 30 10 JCEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1Cc1cccnc1OCC(F)F)[C@H]1CCS(=O)(=O)C1 1300490675 BFCLTMQSULSHJH-JKSUJKDBSA-N 494.524 0.943 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3cccnc3)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1300719694 MIHHPSYJDSBJDX-KRWDZBQOSA-N 450.503 0.294 30 10 JCEE C=CCNC(=O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCc2nn(C)c(=O)cc2C1 1301485534 XIOOLWNNWLRFBQ-UHFFFAOYSA-N 483.554 0.307 30 10 JCEE C=CCNC(=O)Cn1c(-c2ccccn2)nnc1N1CCN([C@H](C)C(=O)N2CCCC2)CC1 1301491456 RBAXRVNTPSHAQS-GOSISDBHSA-N 452.563 0.775 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@@H](Cc2noc(C)n2)C1 1301585509 MNLMFANAMUFGOI-JKSUJKDBSA-N 463.564 0.981 30 10 JCEE C#CCN(c1nnc(C(=O)N2CCCC2)n1Cc1ccc(N(C)C)nc1)[C@H]1CCS(=O)(=O)C1 1358955981 XZJCGRGGTPCAMF-SFHVURJKSA-N 471.587 0.650 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](COC(C)C)C1 1359332831 IBTPKIFGGIWBGL-IAGOWNOFSA-N 476.621 0.411 30 10 JCEE C=CCS(=O)(=O)CCn1c(N2CCN3C(=O)OC[C@]3(C)C2)nnc1[C@@]1(OCC)CCOC1 1359335125 BMKPCXUTQWZBOU-VQTJNVASSA-N 469.564 0.562 30 10 JCEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1Cc1ccc(N2CCCC2)nc1 1360712924 DKONZYNQNGMLPB-RDJZCZTQSA-N 460.564 0.661 30 10 JCEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1 1455116194 BHEOAGMIAUSPRJ-GOSISDBHSA-N 450.561 0.734 30 10 JCEE C#CC[C@H](COC)NC(=O)N1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1 1470959474 MDROKXGTFHEMMW-MRXNPFEDSA-N 457.574 0.453 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H]2CCC[C@H]21 1508144391 DEXSBXBMTFBICJ-ZACQAIPSSA-N 473.621 0.591 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCNC(=O)C(C)(C)C)[C@H]1CCS(=O)(=O)C1 1539219690 DKRCZSXXHFSIMY-GJZGRUSLSA-N 450.565 0.018 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1539631153 JLERSWDYEOOAOC-OWSLCNJRSA-N 466.564 0.321 30 10 JCEE C=C(C)COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C[C@H]2CCCO2)CC1 1539750160 HIJKQYCSVNDIGP-WOJBJXKFSA-N 498.650 0.505 30 10 JCEE C=C(C)COCCn1c(N2CCN(C(=O)C(=O)NC(C)C)CC2)nnc1[C@@]1(OCC)CCOC1 1539758841 AOKJZITXOUBTEE-HSZRJFAPSA-N 478.594 0.696 30 10 JCEE CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(CC#N)CC1 1548318311 FGVDAKNNEMKCMG-INIZCTEOSA-N 474.609 0.176 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC(C)(C)O[C@@]2(CCOC2)C1 1595799267 XYGIKKGRSLWJPW-JXFKEZNVSA-N 488.632 0.555 30 10 JCEE C#C[C@@H](C)N(C)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CCN1CCN(C(C)=O)CC1 1689835542 OKOYHYWHBDZZDG-QGZVFWFLSA-N 458.588 0.971 30 10 JCEE C#CCN(c1nnc(C2CCCC2)n1CCN1CCCS1(=O)=O)[C@H]1CCS(=O)(=O)C1 1689989437 FOZRMIXQMTYGJK-KRWDZBQOSA-N 455.606 0.598 30 10 JCEE C=CCNC(=O)Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCC[C@@H](C(=O)NC)C1 1690663093 LUIUQCUTYKLNCU-QGZVFWFLSA-N 489.602 0.460 30 10 JCEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C(N)=O)(c2ccccc2)CC1 1722685318 DKZMPBMGSSDECW-SFHVURJKSA-N 474.587 0.821 30 10 JCEE C=CCNC(=O)Cn1c(-c2cccnc2)nnc1N1C[C@@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 1722697560 LXLQOXDYFAGTSY-XLIONFOSSA-N 452.563 0.631 30 10 JCEE CN(CC(=O)N1CCOCC1)c1nnc(COc2ccc(C#N)cc2)n1CC(=O)NCC1CC1 1729371963 AZTDNLYFKAGAGQ-UHFFFAOYSA-N 467.530 0.550 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2cccnc2OCCOC)CC1 1740706379 TUDROGLXKJYIOQ-LJQANCHMSA-N 481.557 0.664 30 10 JCEE C#CCN1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2Cc2nncn2CC)CC1 1748980042 XDSWGNRRMZHSIB-UHFFFAOYSA-N 483.602 0.610 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3noc4c3COCC4)n2CC(=O)N(C)CC)CC1 1749008903 JGWKTDRAMRTCTF-UHFFFAOYSA-N 455.519 0.450 30 10 JCEE C=C(C)COCCn1c(C(=O)NC(C)C)nnc1N1CCN(c2ccc(C(N)=O)cn2)CC1 1760352033 NADYPKUFACJAEP-UHFFFAOYSA-N 456.551 0.830 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCN(C(C)=O)CC1 1760554250 WYBVYWAZRBSRGH-UHFFFAOYSA-N 485.570 0.461 30 10 JCEE C[C@@H]1CCCCN1CCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1762871824 BEIKCVGIJCXZOP-QRVBRYPASA-N 481.623 0.604 30 10 JCEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N2C[C@H](O)C[C@@H](NC(=O)OC(C)(C)C)C2)n1 2267185221 RWIKQNPIACZCRN-ZIAGYGMSSA-N 450.345 0.819 30 10 JCEE CC1(C)OB(c2cnsc2C(=O)N2C[C@H](NC(=O)C(F)(F)F)C[C@@H](C(N)=O)C2)OC1(C)C 2282015237 LEBOZHYWOSSSDD-NXEZZACHSA-N 476.286 0.437 30 10 JCEE CC(C)(C)OC(=O)N1CC(NC(=O)c2cnsc2B2OC(C)(C)C(C)(C)O2)(C(N)=O)C1 2315694924 GGANUTGZDAMBIX-UHFFFAOYSA-N 452.342 0.647 30 10 JCEE C=CCOC[C@H](O)Cn1c(NN=C(C)c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C 2328610559 OGYMDCXALNEDJB-MRXNPFEDSA-N 456.503 0.842 30 10 JCEE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)NCCc1cccc(B2OC(C)(C)C(C)(C)O2)c1 2370302965 LYHDECBZTMUEDN-UHFFFAOYSA-N 464.368 0.893 30 10 JCEE C#CCN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 13448350 IOYMKUPOYSMDNI-KRWDZBQOSA-N 477.481 0.877 30 10 JCEE Cn1c(=O)c2[nH]c(Sc3nnc(N/N=C/c4cc([N+](=O)[O-])ccc4O)[nH]3)nc2n(C)c1=O 105376607 XBXZXNKRCZLBCP-UBKPWBPPSA-N 458.420 0.289 30 10 JCEE C#CCNC(=O)CN1CCN(C(=O)CCN2C(=O)COc3cc(Br)ccc32)CC1 728532071 XTXMJVNQRIKLNK-UHFFFAOYSA-N 463.332 0.458 30 10 JCEE C#CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](c2cnn(C)c2)C1 1286322744 GJAKTBUHTRVTQZ-RTBURBONSA-N 477.591 0.726 30 10 JCEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(C)CCOCC1)[C@H]1CCS(=O)(=O)C1 1286384335 HXXDCYDVZULTGX-CVEARBPZSA-N 473.621 0.332 30 10 JCEE C=CCCOCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)OC)[C@@H](C)C1 1286711440 LSRIYBTUYCJMJJ-DLBZAZTESA-N 486.595 0.481 30 10 JCEE 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C#CCNC(=O)C1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2Cc2cnnn2C)CC1 1749003185 APTWTWMEVUDMNJ-UHFFFAOYSA-N 482.570 0.491 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3cnccn3)n2CC(=O)NCC(F)(F)F)CC1 1749009379 QDVSSAZXHSWPLB-UHFFFAOYSA-N 450.425 0.379 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCS(=O)(=O)C2)c1 1760128357 GGMLQFIPPNKKSY-WMZOPIPTSA-N 470.555 0.720 30 10 JCEE C#CCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@@H](N2CCN(C(C)=O)CC2)[C@H](C)C1 1760154145 AWUXOOTYPKPVQR-MISYRCLQSA-N 462.620 0.582 30 10 JCEE C#CCN(c1nnc([C@@H]2CCCOC2)n1Cc1ccc(C(N)=O)cc1)[C@@H]1CCS(=O)(=O)C1 1760188876 QOYOEVNCSCHNCF-RTBURBONSA-N 457.556 0.946 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)N2CCCC2)CC1 1760514727 LUYZTAGIBLQVPP-UHFFFAOYSA-N 467.534 0.565 30 10 JCEE C=CCNC(=O)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCN(C(=O)NCC)CC1 1760521140 KOEBXDDTEOGZGU-UHFFFAOYSA-N 479.545 0.346 30 10 JCEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@H]2CCCO2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865716659 FZWWKHYEYOJPSE-RHSMWYFYSA-N 468.510 0.639 30 10 JCEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN(CC)CCO)cc2=O)nc1C 1870322888 CBNVCHKAEREOIZ-UHFFFAOYSA-N 494.570 0.780 30 10 JCEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@H]1C[C@H]1CNC(=O)OC(C)(C)C 2255751215 XCOWFZZBNKZAAL-GXTWGEPZSA-N 456.374 0.911 30 10 JCEE Cn1ncc(C(=O)N[C@]2(CO)CCN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2267011698 JNQJKYOEHVZOBZ-OAQYLSRUSA-N 450.345 0.821 30 10 JCEE C[C@H](NC(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C)C1(O)CN(C(=O)OC(C)(C)C)C1 2267177968 VXXBKXMKUTXCTH-ZDUSSCGKSA-N 450.345 0.819 30 10 JCEE CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1 2282839124 ZDFSAWMVYQOMHB-GJZGRUSLSA-N 486.400 0.632 30 10 JCEE CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O 16186303 DYKFCLLONBREIL-MJPDVNATSA-N 457.483 0.187 30 10 JCEE in-vitro CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)c3n[nH]c-2c31 503923004 MQKZTYSCFGLAOV-BYOILSLASA-N 453.499 0.506 30 10 JCEE C#CCNC(=O)CN1CCCN(C(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)CC1 1144026854 LODVLEBKDDKNAA-UHFFFAOYSA-N 458.540 0.655 30 10 JCEE C#CCN(C)c1nnc(-c2nn(CCC)c(=O)c3ccccc23)n1C[C@@]1(O)CCS(=O)(=O)C1 1286369234 IOYVVUQZSCXKSH-QFIPXVFZSA-N 470.555 0.684 30 10 JCEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCNC(=O)[C@@H](C)CCC)[C@H]1CCS(=O)(=O)C1 1286381000 KQFLKOIPBIAHAE-ROUUACIJSA-N 478.619 0.693 30 10 JCEE C#CCN(CC#CC)c1nnc(C(=O)Nc2ccccn2)n1C[C@H]1CCCN1S(C)(=O)=O 1286418688 GFLXFQPWFWZOET-QGZVFWFLSA-N 455.544 0.812 30 10 JCEE C=CCN(CC=C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(C(N)=O)c1 1286758868 WWVFAQFUZNVJGQ-SFHVURJKSA-N 460.560 0.937 30 10 JCEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](N2CCCN(C(C)=O)CC2)[C@H](C)C1 1286776144 FYBYIHGYIWDEDV-RLLQIKCJSA-N 495.650 0.176 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCSC2)CC1 1300699751 HFQUHLXTVVHJCH-MSOLQXFVSA-N 468.649 0.509 30 10 JCEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CCC(C)CC2)CC1 1301481726 OFBJTWWUADZLJG-ADKAHSJRSA-N 467.640 0.891 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CC(=O)Nc1cc(F)cc(F)c1 1301500631 NZTFOCVEXFFUJU-ZDUSSCGKSA-N 482.513 0.836 30 10 JCEE C#CCCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1358922788 QWFDKVCWJBOPNY-UHFFFAOYSA-N 481.513 0.774 30 10 JCEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1nc(C)c(C)s1)[C@@H]1CCS(=O)(=O)C1 1358964236 WAPRPEOHKHOBKY-HZPDHXFCSA-N 483.641 0.929 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(Cc3ccncc3)n2CCCN2CCOCC2)CC1 1507740754 YKSGVBFSCBESHY-UHFFFAOYSA-N 451.575 0.952 30 10 JCEE C=C(C)COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCN(C(=O)C(C)C)CC1 1507843984 ABPMXKICLAVSKL-IBGZPJMESA-N 498.650 0.898 30 10 JCEE CC(=O)NC[C@@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2C[C@@H]2CCS(=O)(=O)C2)CCO1 1508379912 CVNCLNKEMFJUGJ-AZUAARDMSA-N 488.570 0.505 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](CNC(=O)C(C)(C)C)C1 1540871489 MXAYYXQSNNCPSF-SJORKVTESA-N 480.635 0.861 30 10 JCEE C=CCO[C@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(N3CCOCC3)CC2)C1 1540883418 ZMYKVLJQFARXNE-IRXDYDNUSA-N 454.597 0.534 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)c2ccccn2)CC1 1540903205 AXSWHUYYFSDIPG-KRWDZBQOSA-N 460.560 0.740 30 10 JCEE C=CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCc2nn(C)c(=O)cc2C1 1540909508 IWHFPVNBPCMEJQ-CYBMUJFWSA-N 453.594 0.464 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2ccccn2)CC1 1588890548 BRSCOBIWMBTKFE-MRXNPFEDSA-N 459.576 0.492 30 10 JCEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCN(CC)C1 1589216444 OOELNCBQTNTXIZ-BBTUJRGHSA-N 450.609 0.945 30 10 JCEE C#CCNS(=O)(=O)c1cccc(C(=O)NCCNS(=O)(=O)c2ccc(F)cc2F)c1 1639257637 GTXBCEIQJCKKDC-UHFFFAOYSA-N 457.480 0.585 30 10 JCEE C#CCCCn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCN(CC(=O)NCC)CC1 1689926769 WTAGPUOEGMVXQP-UHFFFAOYSA-N 462.558 0.864 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1Cc1nc(C2CC2)cs1)[C@@H]1CCS(=O)(=O)C1 1689979622 FGAHXKUIFYOUDF-DZGCQCFKSA-N 498.656 0.897 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1CCCN1CCN(CC)CC1)[C@@H]1CCS(=O)(=O)C1 1689996802 OQCGPVSAXMEDHV-HXUWFJFHSA-N 491.662 0.055 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CC(=O)NC2CCCCC2)CC1 1690150857 XZGCAKBMDLNCMI-UHFFFAOYSA-N 469.590 0.815 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)Nc2ccc(C)c(C)c2)nnc1N1CCO[C@@H](C(=O)NC)C1 1690659367 QPYHLPYHKGFTIO-QGZVFWFLSA-N 455.519 0.401 30 10 JCEE C=CCO[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCOCC2)C1 1690699832 JNFYWQHMFAAVHG-RBUKOAKNSA-N 484.623 0.115 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCC[C@H](C(=O)NCC2CC2)C1 1690714311 JUICZQRMIRXTJH-SFHVURJKSA-N 478.619 0.858 30 10 JCEE CNC(=O)[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CCS(=O)(=O)CC2CC2)CCO1 1696961843 DNXWZAYCKHMFQW-GOSISDBHSA-N 458.544 0.593 30 10 JCEE CS(=O)(=O)c1cccc(-c2nnc(N3CCO[C@H](C#N)C3)n2C[C@H]2CCCS(=O)(=O)C2)c1 1698293511 GDEOXAGCZDVPDJ-NVXWUHKLSA-N 479.584 0.902 30 10 JCEE C#CCn1ccc(CN(CCOC)c2nnc(C(C)C)n2C[C@]2(O)CCS(=O)(=O)C2)n1 1705631033 PCHQGNWGFFGWJC-HXUWFJFHSA-N 450.565 0.434 30 10 JCEE C#CCN1CCN(c2nnc(COc3ccc(F)cc3)n2CCCn2cc(CO)nn2)CC1 1705642651 CBSRBIDVKNQVKK-UHFFFAOYSA-N 454.510 0.926 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)Nc2ccc(C)c(C)c2)nnc1N1CCN(S(C)(=O)=O)CC1 1705894693 HSADQFKFAIBAFJ-UHFFFAOYSA-N 475.575 0.531 30 10 JCEE C=CCNC(=O)Cn1c(C2CCC2)nnc1N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1 1705901653 RZTOXFKWHDCQTI-UHFFFAOYSA-N 462.580 0.401 30 10 JCEE C=CCNC(=O)Cn1c(-c2ccc(C)o2)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1722693808 AVLUDKLLYDMKAR-QGZVFWFLSA-N 478.575 0.780 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CCN(CC(=O)N2CCCCC2)CC1 1722699515 VNKOHUHQVKCSEW-IBGZPJMESA-N 459.595 0.609 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCn1cc([C@@H]2CCOC2)cn1 1740549451 GHDRJVYLLBVERD-YQVWRLOYSA-N 477.591 0.470 30 10 JCEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(N(C)C)c(F)c2)CC1 1740691159 WDVFPVXTMPNDES-MRXNPFEDSA-N 463.583 0.897 30 10 JCEE C=C(Br)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1740737870 AYNQUDWGGFWJAD-LBPRGKRZSA-N 487.384 0.384 30 10 JCEE 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473.621 0.735 30 10 JCEE C=CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)COCCO1 1749600095 QAICTLYEBKBWHG-VQIMIIECSA-N 459.569 0.055 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1CCN(c2nccc(OCC)n2)CC1 1749670467 UEJJBYHXYLYRJM-QGZVFWFLSA-N 456.551 0.990 30 10 JCEE C#CCN(c1nnc(COc2ccc(C#N)cc2)n1CC(=O)N(C)CC)[C@H]1CCS(=O)(=O)C1 1760191445 HJMQIIKOZRXDCW-SFHVURJKSA-N 470.555 0.834 30 10 JCEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](Cn2nc(C)cc2C)C1 1760510119 HCPKFWMHPWBCTN-ROUUACIJSA-N 465.580 0.516 30 10 JCEE CN(C)S(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN(c2ccc(C#N)cc2F)CC1 1768526120 FWPGFHASYCYNAK-UHFFFAOYSA-N 487.565 0.907 30 10 JCEE C=CCn1c(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc2c(N(CCO)CCO)ncnc21 1873646845 PCCJUELGWSAJNV-UHFFFAOYSA-N 464.482 0.886 30 10 JCEE Cc1c(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)c(B2OC(C)(C)C(C)(C)O2)nn1C 2267143677 LCYOIABNMZWSDQ-KGLIPLIRSA-N 450.345 0.738 30 10 JCEE Cn1cnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O 2337205428 AHYKOWOWJZFLEL-KBPBESRZSA-N 450.345 0.819 30 10 JCEE C=CCn1c(=C(C#N)C(=O)N2CCCC2)sc(=Cc2cc3c(cc2OCCOC)OCO3)c1=O 520398413 MNSPRRIRPMVETG-UHFFFAOYSA-N 483.546 0.975 30 10 JCEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2ccc(F)cn2)CC1 1286776319 SARDHZFKSNRSAZ-MRXNPFEDSA-N 451.528 0.658 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(c2ncccc2C#N)CC1 1286820538 MYBVRPUBFSVCIB-SFHVURJKSA-N 457.560 0.976 30 10 JCEE CC(=O)N1CCN(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)Cc2cccc(C#N)c2)CC1 1301769725 DLSSDMHDPFNVAL-OAQYLSRUSA-N 485.614 0.852 30 10 JCEE C[C@@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)C(C)(C)C 1301967642 FBTAZRQIJNXUTL-LSDHHAIUSA-N 476.625 0.420 30 10 JCEE C#CCCCn1c(C(=O)NC(C)C)nnc1N1C[C@@H]2[C@H](NC(=O)OC(C)(C)C)CS(=O)(=O)[C@H]2C1 1358919164 UJKBWESMGXKBIP-ZACQAIPSSA-N 494.618 0.956 30 10 JCEE C#CCN(CC#C)c1nnc(C(=O)N2CCCC2)n1C[C@@H]1CCC[C@H]1N1CCCS1(=O)=O 1358968576 QYECRXXIJVIADM-RBUKOAKNSA-N 458.588 0.791 30 10 JCEE C#CCN1CCN(c2nnc(-c3sc(N4CCOCC4)nc3C)n2CCC(=O)N(C)C)CC1 1359031301 XDHBVEIFNFVRMD-UHFFFAOYSA-N 472.619 0.780 30 10 JCEE C=C(C)COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(CC(N)=O)CC1 1359133227 NNPQFAGTAYVDOT-KRWDZBQOSA-N 470.596 0.296 30 10 JCEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1csc(CC)n1)[C@@H]1CCS(=O)(=O)C1 1507631117 BJIAUCUMCJGPBE-GDBMZVCRSA-N 483.641 0.874 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2C[C@@H](NC(=O)OC(C)(C)C)C2)n1CC(=O)N1CCOCC1 1507658634 FBQANTOWIDWAIF-HDICACEKSA-N 456.547 0.980 30 10 JCEE C#CCN(CC#CC)c1nnc([C@]2(OCC)CCOC2)n1CCN/C(O)=C1/N=CC=CC1=O 1507661095 MLFPWNYEUHEBGY-VIKCJLSCSA-N 452.515 0.920 30 10 JCEE C#CCN(CCOC)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CCS(=O)(=O)N(C)C 1507710594 RFSIPSSQDGTZEE-UHFFFAOYSA-N 473.559 0.169 30 10 JCEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(Cc2c(C)nn(C)c2C)CC1 1508058801 FXLHRRUPLANXTP-IBGZPJMESA-N 478.623 0.470 30 10 JCEE C#C[C@@H](C)N(C)c1nnc(C(=O)Nc2ccccn2)n1CCS(=O)(=O)N1CCSCC1 1538966258 WVBQTVWNNUMAHY-OAHLLOKOSA-N 463.589 0.762 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCCCC1=O 1539326233 SOTQDLBXFPEBCX-LJQANCHMSA-N 476.603 0.477 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCOC3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1539482502 UIDDGCRMMBWTFF-QZTJIDSGSA-N 464.592 0.172 30 10 JCEE C#CCSCCn1c(CN2CCCC2=O)nnc1N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 1539526159 KQQGATUOZUHUDZ-OAQYLSRUSA-N 459.576 0.581 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CC=CCO2)C1 1540892761 RCSRQXFWWQQONJ-RCCFBDPRSA-N 453.565 0.737 30 10 JCEE C[C@@H]1COCCN1c1nnc(COc2ccc(C#N)cc2)n1CC1(O)CCS(=O)(=O)CC1 1545120884 DHNOJFXUWCNVSK-MRXNPFEDSA-N 461.544 0.894 30 10 JCEE C#C[C@@H](NCC(=O)N(CCOC)c1c(O)nc(=O)n(Cc2ccccc2)c1N)[C@@H]1CCCO1 1559767974 BJASRRRTAIEWNB-MSOLQXFVSA-N 455.515 0.329 30 10 JCEE C#CCN(CC#CC)c1nnc(-c2nn(CC)c(=O)c3ccccc23)n1C[C@@]1(O)CCS(=O)(=O)C1 1588218757 BOJRIZXVNSHOLZ-DEOSSOPVSA-N 494.577 0.687 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCC(F)(F)F 1595805015 KKLJUGAXMQLNCZ-CYBMUJFWSA-N 489.542 0.600 30 10 JCEE CC#CC[C@H](CO)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 1628510590 GJFSAOINVQRFKW-QGZVFWFLSA-N 451.545 0.199 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(c2nc(C)cc(C)n2)CC1 1690655542 ZTCCRWIIHDBBEA-UHFFFAOYSA-N 453.551 0.550 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@H]3CCCOC3)n2C[C@@]2(O)CCS(=O)(=O)C2)c1 1705507322 YDJFBAALHOWIQM-MBSDFSHPSA-N 487.582 0.778 30 10 JCEE C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(C)=O)C[C@H]1C 1705517007 MYRYSCOCIWZMLX-AEFFLSMTSA-N 452.581 0.472 30 10 JCEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 1705662124 QQCGTPWPFXKGNT-SXLOBPIMSA-N 494.687 0.535 30 10 JCEE C=CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](C(=O)NC)C1 1705946701 OMVGJLAZDNDGBQ-CVEARBPZSA-N 472.637 0.493 30 10 JCEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H]1CCN(C(C)=O)C1 1740717038 HPFIIIPPMXDBOT-QZTJIDSGSA-N 484.648 0.282 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](C(F)(F)F)C1 1749670109 RHFSXPRFBNIANR-KGLIPLIRSA-N 480.513 0.692 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(N2CCCC2)CCOCC1 1760209676 GOGWBRMPBGAYAT-IBGZPJMESA-N 462.620 0.996 30 10 JCEE CCO[C@]1(c2nnc(N3CCN(c4cc(C#N)ccn4)CC3)n2CC(=O)N(C)C)CCOC1 1767472161 CKSQBEQYRUQKHZ-JOCHJYFZSA-N 454.535 0.612 30 10 JCEE CN1C[C@@H](C(=O)Nc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)N(C(=O)OC(C)(C)C)CC1=O 2180980402 IELCNOWPRHUSQB-AWEZNQCLSA-N 461.328 0.792 30 10 JCEE Cn1nc(C(=O)NC[C@@]2(O)CCN(C(=O)OC(C)(C)C)C2)cc1B1OC(C)(C)C(C)(C)O1 2267131282 ZGEUJVBILGQTDF-NRFANRHFSA-N 450.345 0.821 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCc1nccn1Cc1ccccc1 2267365495 PYIFQWHSZXNLEJ-UHFFFAOYSA-N 458.353 0.838 30 10 JCEE CC(C)(C)OC(=O)NC1(C(N)=O)CCN(C(=O)c2c[nH]nc2B2OC(C)(C)C(C)(C)O2)CC1 2281932199 YYFWTIQCOSVGHP-UHFFFAOYSA-N 463.344 0.694 30 10 JCEE Cc1c(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)nn(C)c1B1OC(C)(C)C(C)(C)O1 2282542805 KXNUSRWUIONMCJ-HUUCEWRRSA-N 464.372 0.985 30 10 JCEE C#CCN(C(=O)CCNS(=O)(=O)c1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 729332553 ZXERFQZBWOHKKZ-AWEZNQCLSA-N 463.375 0.766 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCc1ccccn1)[C@H]1CCS(=O)(=O)C1 1286385866 QEIBVQRFHYOCJM-RDJZCZTQSA-N 466.589 0.153 30 10 JCEE C#CCN(c1nnc([C@H]2COc3ccccc3O2)n1CCC(=O)NC)[C@@H]1CCS(=O)(=O)C1 1286390728 BMVZZLZKDYWMBY-CRAIPNDOSA-N 459.528 0.553 30 10 JCEE C#CCN(c1nnc([C@H]2CCCCO2)n1CCNC(=O)c1cc[nH]n1)[C@@H]1CCS(=O)(=O)C1 1286395441 RDXKQIBUPQDZPA-NVXWUHKLSA-N 461.548 0.300 30 10 JCEE C=CCNC(=O)Cn1c(C2CCN(c3ncccn3)CC2)nnc1N1CCO[C@H](CNC(C)=O)C1 1286788368 VIYWEXVMDKNGSF-LJQANCHMSA-N 483.577 0.096 30 10 JCEE C=CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@]2(CCOC2)C1 1286831562 IJSOOYNZAVZFCX-VQIMIIECSA-N 473.621 0.526 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc(C(=O)N3CCCC3)n2CCC(=O)N2CCOCC2)c1 1300330447 AEYIAGAPPHSBNY-UHFFFAOYSA-N 493.568 0.819 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N1CCS(=O)(=O)CC1 1301479200 WBGAWCMYDFWHHX-UHFFFAOYSA-N 466.951 0.399 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3C[C@@H](NC(=O)OC(C)(C)C)C3)n2CCNC(=O)c2cc[nH]n2)CC1 1359040369 RFGGOYWALHCQSO-HDICACEKSA-N 497.604 0.957 30 10 JCEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](NC(=O)NC2CC2)C1 1359058006 PXDHBCOUNJPRRJ-SJORKVTESA-N 497.647 0.018 30 10 JCEE C=CCS(=O)(=O)CCn1c(COc2ccc(C#N)cc2)nnc1N1CC(=O)N(C)[C@H](C)C1 1359334996 WVCGDYNAMFFJKF-MRXNPFEDSA-N 458.544 0.996 30 10 JCEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCCCN1CCC[C@@H]1CO)[C@@H]1CCS(=O)(=O)C1 1507622258 CNJRTSUKMFVBOU-WOJBJXKFSA-N 492.646 0.378 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCCN1C[C@H](C)O[C@@H](C)C1)[C@H]1CCS(=O)(=O)C1 1507631490 DPSJSUQBRYGEFC-VJANTYMQSA-N 478.619 0.355 30 10 JCEE C#CCSCCn1c(-c2cnccn2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1507750388 STAXYGKCZYPXDW-UHFFFAOYSA-N 454.560 0.373 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](c2ccco2)C1 1508091161 LWCWXOPWXJJSTD-RDJZCZTQSA-N 464.548 0.500 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2nccnc2C)C1 1508127603 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C=CCNC(=O)Cn1c(-c2cc(OC)c(OC)c(OC)c2)nnc1N1CCO[C@H](C(=O)NC)C1 1359294547 XALVMVRPPNAPHC-KRWDZBQOSA-N 474.518 0.224 30 10 JCEE CN(C1CCN(c2nnc(-c3ccc(C#N)cc3)n2CCS(=O)(=O)N(C)C)CC1)S(C)(=O)=O 1503435544 FMSUARZXYHCPGJ-UHFFFAOYSA-N 495.631 0.568 30 10 JCEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccccc1Cn1cccn1 1507617706 YRCNDLKGZSHYAY-HXUWFJFHSA-N 469.571 0.974 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCCCC1 1507671754 PKWPMIFITIWTHN-HXUWFJFHSA-N 462.620 0.950 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@]3(OCC)CCOC3)n2Cc2cc(C)nn2C)CC1 1507736447 PHAOSQARJAHBLR-QHCPKHFHSA-N 455.563 0.986 30 10 JCEE C=C(C)COCCn1c(CN2CCCC2=O)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1507846880 ANJHWBBJQMVJBI-UHFFFAOYSA-N 454.597 0.853 30 10 JCEE C=CCS(=O)(=O)CCn1c(Cc2csc(C)n2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1508143723 JXUKPCLKBDMKKF-OAHLLOKOSA-N 451.578 0.448 30 10 JCEE C=CCSCCn1c(CNC(=O)c2cccs2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1508166618 CBBRZRJPCUMLNH-CQSZACIVSA-N 475.600 0.336 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCC(F)(F)C1)[C@H]1CCS(=O)(=O)C1 1539202177 GQDUECZVRYSWOM-KKUMJFAQSA-N 479.575 0.950 30 10 JCEE C=CCO[C@H]1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1540883097 UEBXBPDUAFYCAV-YWZLYKJASA-N 462.532 0.256 30 10 JCEE C[C@H]1C[C@H](Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@@H](C#N)C2)C[C@@H](C)O1 1543669728 DOIGMPHERBZCPC-ADHGMGHFSA-N 468.580 0.543 30 10 JCEE COC1CCN(C(C)(C)Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)CC1 1555159000 CNCQVWJPADBPED-AEFFLSMTSA-N 466.608 0.798 30 10 JCEE C=CCOc1ccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C(=O)NC)C2)cc1 1595607976 NSKVZZQAQOPDRS-CRAIPNDOSA-N 478.575 0.453 30 10 JCEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CC(N3CCC(C(F)(F)F)CC3)C2)CC1 1680813110 LNYINGOZMHEBPT-UHFFFAOYSA-N 451.515 0.587 30 10 JCEE C#CCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(CCCOC)[C@@H]1CCS(=O)(=O)C1 1689930401 QUVHBVTXQKAMOT-IAGOWNOFSA-N 458.606 0.624 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCC(NC(=O)C2CC2)CC1 1690714923 YLURDWDYJJWAOF-UHFFFAOYSA-N 464.592 0.610 30 10 JCEE C#CCN(c1nnc(COc2ccccc2F)n1C[C@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1705568698 TURDSFCXWRNADF-JTSKRJEESA-N 477.562 0.690 30 10 JCEE C#CCN(c1nnc(COc2ccc(OC)cc2)n1C[C@]1(O)CCOC1)[C@H]1CCS(=O)(=O)C1 1705568789 VIJDACUFWJBXHT-HTAPYJJXSA-N 476.555 0.644 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCCN(Cc2cnn(C)c2)CC1 1705934881 ZXIAKNMRPLIQND-GOSISDBHSA-N 476.607 0.276 30 10 JCEE C#CCN(c1nnc(-c2ccccc2Cl)n1C[C@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1722364271 YPFVREGYEBDMSO-FOIQADDNSA-N 499.014 0.775 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(CC)CC)n2Cc2nncn2CC)CC1 1722441469 QXVNVMRDBUCSNP-UHFFFAOYSA-N 455.567 0.822 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCCOC3)n2CCCN(C)S(=O)(=O)CC)CC1 1722447695 MGJYRZZWHBYCQJ-LJQANCHMSA-N 480.635 0.810 30 10 JCEE C=C(C)COCCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1740786489 FNYGURGANHFMDQ-UHFFFAOYSA-N 475.594 0.088 30 10 JCEE C=C(C)COCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](CN2CCOCC2)C1 1740794657 FUZACNAAVUDFFG-RBUKOAKNSA-N 453.609 0.931 30 10 JCEE CCCCn1cc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@H](C#N)C2)c(C)n1 1745482642 AKEZDKCIYSEDMG-DOTOQJQBSA-N 450.569 0.970 30 10 JCEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCN1CCCC1)[C@@H]1CCS(=O)(=O)C1 1748817677 NYSYRZFQOFVTRU-ZWKOTPCHSA-N 469.633 0.293 30 10 JCEE C=CCS(=O)(=O)CCn1c(Cn2nc(C)cc2C)nnc1N1C[C@H](C)O[C@H](COC)C1 1749738236 JTYZSSJJRUZHSY-ROUUACIJSA-N 452.581 0.981 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN2C(=O)CC[C@H]2C1 1749740419 DOLDEPYLUZXYQU-BQFCYCMXSA-N 453.565 0.414 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(N(C)C)c(F)c1 1760205452 BMFYRLZGTMOKHW-HXUWFJFHSA-N 474.562 0.937 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2c(C)nn(C)c2C)CC1 1760264764 DTZSCMKHOWFPFT-UHFFFAOYSA-N 452.563 0.879 30 10 JCEE C=C(C)COCCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1760348997 VUVPZCYRQMGYKX-UHFFFAOYSA-N 459.595 0.851 30 10 JCEE C=CCNC(=O)Cn1c(-c2ccccn2)nnc1N1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 1760520311 JRZWKPAZEHEXEA-FQEVSTJZSA-N 468.606 0.874 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)c2cccc(F)c2)CC1 1760521841 FKKWDNJQSDDYOV-QGZVFWFLSA-N 490.561 0.584 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1760551357 CDQTYYIQZCGJAZ-IBGZPJMESA-N 458.544 0.759 30 10 JCEE CN(Cc1ccccc1)C(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1 1768670723 DWZJGHWEADHTIU-ZWKOTPCHSA-N 458.544 0.568 30 10 JCEE N#Cc1ccccc1S(=O)(=O)N[C@@H]1CCN(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)C1 1858313892 IYSBIIQWOJGXSJ-MRXNPFEDSA-N 488.547 0.537 30 10 JCEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCCO)ccc1OCCN1CCOCC1 1874435865 BPHXPPABJZESHD-OEAKJJBVSA-N 478.575 0.600 30 10 JCEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O 2267498653 VPIQFHFAINWWID-LSDHHAIUSA-N 450.345 0.819 30 10 JCEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](CCO)C2)n1 2281954410 BCXJIBRFKNNPSJ-CQSZACIVSA-N 465.360 0.558 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O 2282178674 HXFIWBDUUZWBSS-GFCCVEGCSA-N 465.316 0.260 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N1CCOCC12CN(C(=O)OC(C)(C)C)C2 2282681131 VIQMZNVTXNKHSL-UHFFFAOYSA-N 463.344 0.576 30 10 JCEE C=CCNC(=O)C(C#N)=c1sc(=Cc2csc([N+](=O)[O-])c2)c(=O)n1CCN1CCOCC1 603989890 JUVAXAYYYLZTRY-UHFFFAOYSA-N 475.552 0.017 30 10 JCEE C[C@@]12C(=CC(=O)C[C@@H]1OP(=O)(O)O)CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO 675082228 KMGPWQADWXLYBW-XJGGTIAVSA-N 458.444 0.869 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN(C)CC(F)(F)F 1286296825 RRHGBJLPZNDJPZ-UONOGXRCSA-N 452.503 0.563 30 10 JCEE C#CCN(c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CC[S@](=O)CC)[C@H]1CCS(=O)(=O)C1 1286380284 BNBWDOCPJFGRKS-NOVUIFNWSA-N 498.652 0.744 30 10 JCEE C#CCN(CC#CC)c1nnc(-c2nnc(O)c3ccccc23)n1C[C@@]1(O)CCS(=O)(=O)C1 1286426276 QAHNRQVPRKOTMV-QFIPXVFZSA-N 466.523 0.606 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](c1ccco1)N(C)C 1286429407 AZOUBTHYOHWRPN-AZUAARDMSA-N 474.587 0.970 30 10 JCEE C#CCN(c1nnc([C@H]2OCC[C@H]2COC)n1CCN1CCOCC1(C)C)[C@@H]1CCS(=O)(=O)C1 1300506785 YPTFSJDXEPEPOP-ZCNNSNEGSA-N 495.646 0.740 30 10 JCEE C=CCN(Cc1cccc(C#N)c1)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)NC 1301340201 WUDYDOMOLOTSIT-SFHVURJKSA-N 478.600 0.794 30 10 JCEE C=CCNC(=O)Cn1c(CNC(=O)c2cccs2)nnc1N1CCO[C@@H](Cn2cccn2)C1 1301509483 IAUIHYHNJUQKLF-MRXNPFEDSA-N 470.559 0.674 30 10 JCEE CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(c3ccc(C#N)nc3)CC2)c1 1303333205 HKNZQCPCASJDGF-UHFFFAOYSA-N 458.544 0.494 30 10 JCEE CN1CCCC(C)(C)[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1314925813 BELLCNPXFWTFJG-KURKYZTESA-N 481.623 0.460 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CCCCN2CCOCC2)CC1 1359040343 QHYNPVRWOWDJOE-UHFFFAOYSA-N 471.606 0.592 30 10 JCEE C=C[C@@H]1OCCC[C@H]1NC(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 1470238139 BPFXOJQSIUEMQY-SJORKVTESA-N 458.581 0.996 30 10 JCEE CN(C)c1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@](F)(C#N)C2)cn1 1503391990 BDTUVBDVGICSFO-OXJNMPFZSA-N 478.554 0.562 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](OC)C1 1507798834 PDWOSYOZKRXGBR-BDXSIMOUSA-N 455.581 0.817 30 10 JCEE C=CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1507954871 RBETVOWGKNBENN-MSOLQXFVSA-N 482.607 0.405 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cccc(N3CCOCC3)n2)C1 1508110911 VLFHNADDWRVCFS-PKOBYXMFSA-N 491.618 0.950 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2ccc[nH]2)nnc1N1CCC[C@H](CN(C)S(C)(=O)=O)C1 1508136883 ISAQZQPADSYYFT-MRXNPFEDSA-N 470.621 0.982 30 10 JCEE C=CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1508161355 LCFRGVHPKKNXOQ-GJZGRUSLSA-N 463.651 0.570 30 10 JCEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(CC#N)CC2)n1CC(=O)NCC(F)(F)F 1510185742 DTFJVPLBGJPUKR-NSHDSACASA-N 451.475 0.697 30 10 JCEE 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458.606 0.214 30 10 JCEE C#CCN(c1nnc(CCOc2ccccc2)n1CCn1cncn1)[C@@H]1CCS(=O)(=O)C1 1588069053 GCYOAYKGXYCCPZ-GOSISDBHSA-N 455.544 0.818 30 10 JCEE C#CCN(Cc1ccc(F)cc1)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1 1588550568 VBLBVVOFYZISDC-SFHVURJKSA-N 475.546 0.818 30 10 JCEE CCN(CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1)C(C)C 1615651713 DKJNRVQFKTWWSO-LPHOPBHVSA-N 457.576 0.783 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCCN1C1CC1 1690019784 ROOJATFQJZXSJL-PMACEKPBSA-N 460.604 0.701 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](CC)OC)CC1 1690145899 ANQFOXMDUZVCQR-QZTJIDSGSA-N 482.607 0.002 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCC[C@@H](N2CCCS2(=O)=O)C1 1690722793 VQKYMIXAURZQMZ-MRXNPFEDSA-N 481.604 0.340 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@H](NC(=O)OC(C)(C)C)C1 1690723244 LUEKTHGKIUINKN-LSDHHAIUSA-N 468.580 0.933 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CCCCO2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1690724628 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JCEE C=CCS(=O)(=O)CCn1c(Cc2cccnc2)nnc1N1CCC[C@@H](N2CCCS2(=O)=O)C1 1749736985 VOLQPJACUAULBS-LJQANCHMSA-N 494.643 0.869 30 10 JCEE C=C(C)COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)NCC)CC1 1760357736 MZLZZYHPRWIYMD-KRWDZBQOSA-N 485.611 0.055 30 10 JCEE C=CCCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@]2(CCOC2)C1 1760451275 DNTCFXZJFHGUMC-FXAWDEMLSA-N 471.580 0.199 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N1C[C@H]2CCC(=O)N[C@H]2C1 1760514548 JEAFUQANCPOPPC-WBVHZDCISA-N 471.949 0.879 30 10 JCEE C=CCNC(=O)Cn1c(-c2ccc[nH]2)nnc1N1C[C@@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1 1760522706 BIBPGBCLFAAUES-XLIONFOSSA-N 454.579 0.954 30 10 JCEE CN(C)C(=O)CN1CCN(c2nnc(-c3cccc(C#N)c3)n2CC(=O)NCC(F)(F)F)CC1 1766880000 HJMIOHPUSPPQSA-UHFFFAOYSA-N 478.479 0.705 30 10 JCEE CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@@H]1CNC(=O)c1ccoc1B1OC(C)(C)C(C)(C)O1 2267279707 JKWACJSHMPEQCP-KKUMJFAQSA-N 452.313 0.650 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N1CCOC[C@@H](NC(=O)OC(C)(C)C)C1 2267599259 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C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2cccc(C)n2)CC1 1588890792 FYPYTKGLQCOJKU-QGZVFWFLSA-N 473.603 0.800 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(Cn3nc(C)cc3C)n2C[C@@]2(O)CCSC2)CC1 1588961710 JRLJEMQALVLOFA-QFIPXVFZSA-N 457.604 0.974 30 10 JCEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C(C)C)N1CCOCC1 1589216518 QRLPIVJIGGOTOV-ZRCGQRJVSA-N 494.662 0.960 30 10 JCEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](Cn2cccn2)C1 1593636825 SNSRQTBEUQKMDH-SJORKVTESA-N 451.553 0.289 30 10 JCEE C#C[C@@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCNS(=O)(=O)c1ccccc1 1689828459 OLKZURHQNBFBNS-CABCVRRESA-N 454.578 0.325 30 10 JCEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCCCN1CCOCC1)[C@H]1CCS(=O)(=O)C1 1689978161 ODQDEBIEURARPS-IBGZPJMESA-N 478.619 0.253 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNS(=O)(=O)c1ccccc1 1690020142 ZOMFQXFFQRQLSB-QGZVFWFLSA-N 461.569 0.232 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(Cc3ccc(F)cc3)n2CC(=O)N2CCOCC2)CC1 1690148824 WKOOEYLWRPHSAC-UHFFFAOYSA-N 468.533 0.833 30 10 JCEE C#CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CCOCC2)CC1 1690175122 QFOKGZKAHQZKCA-KRWDZBQOSA-N 453.634 0.848 30 10 JCEE C=C(C)COCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(N2CCCNC2=O)CC1 1690301388 URHIYWGKNBIXMN-MRXNPFEDSA-N 469.612 0.865 30 10 JCEE C=CCN(CCc1ccco1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1690609317 KQKKTEHRBKRYFG-UZLBHIALSA-N 484.600 0.558 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(COc3ccc(OC)cc3)n2C[C@@]2(O)CCOC2)CC1 1705650952 DVPQLLMJVOQOPM-DEOSSOPVSA-N 469.542 0.983 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@H](Cn2nc(C)cc2C)C1 1705934559 PMRSCHRBZSJANH-ZWKOTPCHSA-N 477.591 0.549 30 10 JCEE C#CCN(c1nnc(-c2cccn2C)n1C[C@@H]1CCN(S(C)(=O)=O)C1)[C@@H]1CCS(=O)(=O)C1 1722362643 VMIAYZFBWULGGX-IAGOWNOFSA-N 480.616 0.192 30 10 JCEE C=CCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 1722692767 WFLJLBMBZHHCEI-BZSNNMDCSA-N 455.581 0.819 30 10 JCEE C=CCNC(=O)Cn1c(-c2cc(-c3ccccc3)[nH]n2)nnc1N1CCN(CCOC)C(=O)C1 1722693026 BONQLPQERDGHFD-UHFFFAOYSA-N 464.530 0.932 30 10 JCEE C=CCNC(=O)Cn1c(Cc2cccnc2)nnc1N1CCC(CNC(=O)c2cnn(C)c2)CC1 1722700834 WQIUREWBUMYNJS-UHFFFAOYSA-N 477.573 0.946 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN([C@H](C)c2nc(CC)no2)CC1 1740958327 NHYUUIFEBKHMFF-HUUCEWRRSA-N 457.539 0.360 30 10 JCEE C=CCNC(=O)Cn1c(Cc2cn3ccccc3n2)nnc1N1CCN(CCOC)[C@H](C)C1 1740961458 DCOPPQVURRELTQ-GOSISDBHSA-N 452.563 0.976 30 10 JCEE C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@](C)(c2cnn(C)c2)C1 1748717535 BSZJSKZASQFIPY-UGKGYDQZSA-N 491.618 0.900 30 10 JCEE C#CCN1CCN(c2nnc(Cc3ccc(Cl)cc3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1748993023 NGZSMHQOHDWHLU-NRFANRHFSA-N 463.991 0.827 30 10 JCEE C#CCSCCn1c(CCc2ccccc2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1749044365 QCYOOLYLNSHZJH-UHFFFAOYSA-N 465.587 0.765 30 10 JCEE C=CCNC(=O)Cn1c(-c2cccn2C)nnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 1749664490 OXJQFAYYCMVNFF-KRWDZBQOSA-N 477.591 0.217 30 10 JCEE C=CCO[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)NC(C)C)C1 1749712557 JKNPKDZMXVVHNX-HOTGVXAUSA-N 461.610 0.289 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CCCCO2)nnc1N1CCCN(S(C)(=O)=O)CC1 1749732147 QSMWCGPJFQWFSI-INIZCTEOSA-N 461.610 0.592 30 10 JCEE C[C@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(N2CCCC2)CCOCC1 1751095722 GHXNDIZJLMEACT-RTBURBONSA-N 495.650 0.994 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCN2CCCC2)CC1 1760265880 LEFZYCGKWRUFRT-KRWDZBQOSA-N 465.624 0.340 30 10 JCEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N1CCN(CC)CC1 1760464396 GTLCNOSNQQRJPY-MSOLQXFVSA-N 455.629 0.259 30 10 JCEE CCS(=O)(=O)NCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2ccccc2C#N)CC1 1766726676 DWAKPJIFFYTUJB-KRWDZBQOSA-N 472.575 0.367 30 10 JCEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)NCCN3CCOCC3)cc2)c1 1858651486 VPNMLIJCCCZDAZ-UHFFFAOYSA-N 471.539 0.808 30 10 JCEE CC(C)(C)OC(=O)N1CC[C@@H](O)C[C@@H]1C(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2256626551 LGGNJMMZRHUFBT-VXGBXAGGSA-N 454.358 0.958 30 10 JCEE COC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2282684985 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C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCn1cc([C@@H]2CCOC2)cn1 1705551951 SYONTTRYTNBBDG-SJLPKXTDSA-N 463.564 0.081 30 10 JCEE C#CCN(CC)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@]1(O)CCS(=O)(=O)C1 1705607139 RNIPFPCHFNHGHH-LJQANCHMSA-N 452.558 0.358 30 10 JCEE CC(=O)NC[C@@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2C[C@H](C)N2CCOCC2)CCO1 1706054422 BFEKFCISGAMQNI-PGRDOPGGSA-N 483.573 0.791 30 10 JCEE CN(C)CCN1CCC(Cn2c(COc3ccc(C#N)cc3)nnc2N2CCNC(=O)C2)CC1 1711013179 CKYSEMSTTXMVOD-UHFFFAOYSA-N 466.590 0.939 30 10 JCEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1ccc(N(C)C)nc1)[C@H]1CCS(=O)(=O)C1 1722364497 LFZFSDMLATYNSC-WBVHZDCISA-N 495.631 0.024 30 10 JCEE C#CCN(c1nnc(C(=O)Nc2ccccn2)n1CCC1(O)CCC1)[C@@H]1CCS(=O)(=O)C1 1740616185 VNIOHXQNRGWCCT-MRXNPFEDSA-N 458.544 0.857 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CSCCS1 1740640443 NFIMKDMFQDVYBX-CVEARBPZSA-N 455.631 0.532 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)C)CC1 1740705311 DYACLBWIJRWMIA-QGZVFWFLSA-N 452.581 0.233 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)NC)CC1 1740760761 KVIZHUIPXLSTQY-ZACQAIPSSA-N 452.581 0.623 30 10 JCEE C=CCN(Cc1cccs1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCN(C)C1 1740923271 ICHJSKWHQKIWFM-WIYYLYMNSA-N 496.659 0.932 30 10 JCEE CN(C)C(=O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN(c2ccc(C(N)=O)cn2)CC1 1747538859 CFEMRMIBIGSDEO-UHFFFAOYSA-N 459.514 0.725 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1CCc1nccnc1C)[C@@H]1CCS(=O)(=O)C1 1748821112 LVHXCONRLPRPKH-QGZVFWFLSA-N 457.560 0.368 30 10 JCEE C#CCN(CC#CC)c1nnc(CNC(=O)c2cccs2)n1CC1(O)CCS(=O)(=O)CC1 1748900788 LYCWLLOGSMUYFZ-UHFFFAOYSA-N 475.596 0.672 30 10 JCEE C=CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@@]2(C)C1 1760428008 NBRYBDPPJWWSCZ-OXQOHEQNSA-N 468.580 0.998 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1C[C@@H](N2CCOCC2)[C@H](C)C1 1760548300 CRAHEVNDFGSPHQ-IAGOWNOFSA-N 454.597 0.174 30 10 JCEE COCC(=O)N1CCN(c2nnc(COc3ccc(C#N)cc3)n2Cc2cnn(C)c2)CC1 1770681050 CRIHUFXDFSLBMA-UHFFFAOYSA-N 450.503 0.806 30 10 JCEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](CO)C(=O)Nc3cccc(C#N)c3)c2)CC1 1866594240 RIKZJKCRWGIAKP-FQEVSTJZSA-N 471.539 0.224 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCC1(NC(=O)OC(C)(C)C)CC1 2255933906 VRXCHAKPDSQPRY-UHFFFAOYSA-N 457.362 0.450 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@H]1CCC[C@@H]1NC(=O)OC(C)(C)C 2267348335 DJDMIDLZUHRHRS-QWHCGFSZSA-N 471.389 0.838 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C12CC2 2282291180 YTWOXPOWIJQMIC-CYBMUJFWSA-N 483.400 0.935 30 10 JCEE Cn1ncc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C(=O)O)c1B1OC(C)(C)C(C)(C)O1 2282575069 XXVMXUPRIJHNQI-AWEZNQCLSA-N 464.328 0.865 30 10 JCEE C=CCNC(=O)CN1CCN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1 22742096 CYMWRLOLAOZNKW-UHFFFAOYSA-N 459.572 0.294 30 10 JCEE CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12 44019563 CYDMQBQPVICBEU-YAQYVQAYSA-N 478.885 0.439 30 10 JCEE C=CCNC(=O)C(C#N)=c1sc(=Cc2cccc(OCCOC)c2)c(=O)n1C[C@H]1CCCO1 603990189 QTZBFSBTLQSYTG-LJQANCHMSA-N 469.563 0.919 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(Cc3ccccc3OC)n2C[C@]2(O)CCN(C)C2)CC1 1286491499 UVTXVHJAORAKTF-VWLOTQADSA-N 466.586 0.910 30 10 JCEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC(=O)N(CCOC)C1 1286522143 HVODBHLXZKQRKK-JBYIUTFZSA-N 494.618 0.098 30 10 JCEE C#CCN(c1nnc(Cc2csc(C)n2)n1CC(=O)NCCC)[C@@H]1CCS(=O)(=O)C1 1300502057 QCECOSZETPAEPY-MRXNPFEDSA-N 450.590 0.787 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H]2CCC(=O)N2)n1CCCN1C(=O)NC2(CCCC2)C1=O 1300580656 FQNOXRGGGYNFNG-QGZVFWFLSA-N 451.531 0.947 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2COCCN2C(=O)OC(C)(C)C)nnc1N1CC[C@]2(CCC(=O)N2)C1 1301502812 PPVDJRQIPYAXGD-QMHKHESXSA-N 489.577 0.748 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2sccc2C)CC1 1359035831 FRFCFCPHZZXIAE-QGZVFWFLSA-N 464.617 0.784 30 10 JCEE C=CCCOCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 1359226732 LKOYFLFSMAZEBS-OALUTQOASA-N 459.595 0.955 30 10 JCEE C#CCNS(=O)(=O)N1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CC1 1472863944 ZNVHIXAHLCKLSN-UHFFFAOYSA-N 456.424 0.478 30 10 JCEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C2CCOCC2)CC1 1507589784 ZYPXROJWTZBDQS-LJQANCHMSA-N 466.608 0.325 30 10 JCEE C#CCN(c1nnc([C@]2(OCC)CCOC2)n1CC[S@](=O)CC)[C@@H]1CCS(=O)(=O)C1 1507628602 XWJALDZCCGNSDE-LOCRZWSUSA-N 458.606 0.326 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1c(CC)noc1C 1507671407 KKXPTJJJVJLKRU-LJQANCHMSA-N 460.560 0.981 30 10 JCEE C#CCN1CCN(c2nnc([C@]3(OCC)CCOC3)n2Cc2cccc(S(=O)(=O)NC)c2)CC1 1507718534 DZASXRNNPGVTDJ-QHCPKHFHSA-N 488.614 0.642 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(C)CCC2)CC1 1507738916 HVYILTAUUPCCJP-SFHVURJKSA-N 478.619 0.767 30 10 JCEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](N2CCOCC2)[C@H](C)C1 1507747108 VMHNKWTWGIVYNE-IXDOHACOSA-N 456.638 0.412 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](OC)C1 1507798845 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C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCOCc1ccccc1 1722383924 LUDOXOCHHVNWRM-FQEVSTJZSA-N 457.556 0.901 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2noc3c2COCC3)nnc1N1CCN(C(C)=O)C[C@H]1C 1722728507 WCZDHPNWRDCCPR-CQSZACIVSA-N 464.548 0.664 30 10 JCEE C#CCN(c1nnc(-c2cccc(S(C)(=O)=O)c2)n1Cc1cnn(C)c1)[C@@H]1CCS(=O)(=O)C1 1740618664 JRBSGVMJZIBBLC-GOSISDBHSA-N 488.595 0.757 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2Cc2c(C)nn(C)c2C)CC1 1740708597 VPVUHNIIKCOIOK-UHFFFAOYSA-N 452.563 0.765 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H](C)Oc1ccccc1)[C@H]1CCS(=O)(=O)C1 1748805718 VFRJUJUMKGEAEI-SQNIBIBYSA-N 495.627 0.983 30 10 JCEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ncccc1N(C)C 1748891570 APIDXBLEEXKEFV-FQEVSTJZSA-N 471.587 0.583 30 10 JCEE C=CCn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1749609119 AOVYWLIUGUOSJI-QGZVFWFLSA-N 473.559 0.854 30 10 JCEE C=CCNC(=O)Cn1c(-c2ccc(OC)cc2OC)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1749659379 AQVHIZOUMKBKGE-RHSMWYFYSA-N 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HQEXJWKRQOHHEG-OAQYLSRUSA-N 458.584 0.314 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](O)(c2ccc(C)cc2)C1 1690670958 MMSGVASTJNAMOM-VGSWGCGISA-N 459.572 0.889 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)OC(C)(C)C)[C@H](C)C1 1690671511 XONWWJNZJBWIRE-HZPDHXFCSA-N 482.607 0.928 30 10 JCEE C#CCN(c1nnc([C@]2(OCC)CCOC2)n1CC(C)(C)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1705561374 PJXAQEQZQYOASK-XXBNENTESA-N 495.646 0.668 30 10 JCEE C#CCN(c1nnc(Cn2nc(C)cc2C)n1C[C@@H]1CCCCS1(=O)=O)[C@H]1CCS(=O)(=O)C1 1705568848 WGOYMXJDNJHCJC-OALUTQOASA-N 494.643 0.734 30 10 JCEE C#CCN(c1nnc(Cc2ccccn2)n1C[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1705569914 LGDVCQPWOYCYJT-AEFFLSMTSA-N 463.585 0.325 30 10 JCEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCCS1(=O)=O 1705599399 YMHXXUNZLQRCIX-ROUUACIJSA-N 483.616 0.041 30 10 JCEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC([C@]2(C)NC(=O)NC2=O)CC1 1705662449 ZCIHPSFSPOJNCY-VLIAUNLRSA-N 480.616 0.361 30 10 JCEE C=C(Br)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1705680628 DFYFFEXBKJCNHZ-NWDGAFQWSA-N 490.384 0.270 30 10 JCEE C=C(C)COCCn1c(CCc2ccc(OC)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1705737810 BWGNDDOIPNIGHM-IBGZPJMESA-N 468.558 0.812 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@@H](C(=O)NCC(F)(F)F)C1 1705894002 KJKIUHAOKHKTDY-CYBMUJFWSA-N 457.457 0.321 30 10 JCEE C=CCNC(=O)Cn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CCC(NC(C)=O)CC1 1705898326 IGOIXRBNZBNIEI-UHFFFAOYSA-N 450.507 0.328 30 10 JCEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(c2cnccn2)CC1 1705937771 DNPKFDFPAHYWDD-UHFFFAOYSA-N 460.564 0.118 30 10 JCEE C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](C)(C(=O)NC)C1 1722316860 NIGYHAIZIJQGDK-OXJNMPFZSA-N 452.581 0.377 30 10 JCEE C#CCCCn1c(C(=O)N2CCCC2)nnc1N1CCN(S(=O)(=O)CCOC(C)C)CC1 1722321644 ITPRPDLSVAEEFA-UHFFFAOYSA-N 466.608 0.804 30 10 JCEE C#CCn1ccc(CN(CCOC)c2nnc([C@@H]3CCC(=O)N3)n2C[C@@]2(O)CCO[C@@H]2C)n1 1722429068 GTPYTDGSOWNQDC-NRJQMVOHSA-N 457.535 0.252 30 10 JCEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ccc(C(N)=O)cn2)CC1 1722450583 AEYOGQCIOMUEMB-HNNXBMFYSA-N 492.631 0.075 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@@H]3CCOC3)n2CCS(=O)(=O)N(C)C)c1 1740564254 GMDFIISFTGRVDM-QGZVFWFLSA-N 460.560 0.730 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CC=CCC1)[C@@H]1CCS(=O)(=O)C1 1740617399 QMPAQNOJGZOPEF-YESZJQIVSA-N 455.606 0.871 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CC(=O)NCCc2ccccc2)CC1 1740708205 GRQGWSYOASMVAJ-UHFFFAOYSA-N 491.596 0.725 30 10 JCEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cnn(C)c2)CC1 1740710299 WYDYZQGROATYFT-OAHLLOKOSA-N 452.610 0.315 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](n2cc(C)cn2)C1 1740959654 BXYPXTKCXMQSLG-QZTJIDSGSA-N 492.606 0.260 30 10 JCEE C=CCSCCn1c(-c2cnccn2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1741000895 XLTGHSBKEQNOLX-UHFFFAOYSA-N 456.576 0.925 30 10 JCEE C#CCN(c1nnc([C@@H]2CCCOC2)n1CCCNC(=O)C(C)C)[C@@H]1CCS(=O)(=O)C1 1748816931 BBKUPUVTYRRFCJ-QZTJIDSGSA-N 451.593 0.961 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCN(CCC)C1 1748891604 BCNQRBIBNYKQCW-VQTJNVASSA-N 462.620 0.806 30 10 JCEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2CC3(CCOCC3)C2)CC1 1748972266 DWNQRMGQQOAFFZ-QGZVFWFLSA-N 450.609 0.850 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3CCCOC3)n2CCCN2CCC[C@H]2C(=O)N(C)C)CC1 1760259590 NTLANAWDZWVNDA-RTWAWAEBSA-N 457.623 0.870 30 10 JCEE C=C(Cl)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](C)(N2CCOCC2)C1 1760374105 IMCJVZACGVOFLU-VQIMIIECSA-N 475.015 0.665 30 10 JCEE CC[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1)N1CCCC1 1762365741 CJASXCUMIMZESM-SQNIBIBYSA-N 467.596 0.214 30 10 JCEE CCN(CC)C(=O)CCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1 1766558836 GUKVPGFLSMMFLO-UZLBHIALSA-N 485.586 0.702 30 10 JCEE CC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCO)CC1 1870324456 LFBYAIQHFQRJRS-UHFFFAOYSA-N 499.593 0.944 30 10 JCEE CC1(C)OB(c2cncc(S(=O)(=O)N(Cc3ccccc3)CC3(O)CNC3)c2)OC1(C)C 2267719857 FZTKUFIEHIIJAF-UHFFFAOYSA-N 459.377 0.906 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1C[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C1 2282321307 VTOIFGHVZJYDRL-KBPBESRZSA-N 483.400 0.744 30 10 JCEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N=c2[nH]nc(CCNC(=O)OC(C)(C)C)o2)n1 2282536097 YBMIYKSJZIFTOM-UHFFFAOYSA-N 462.316 0.844 30 10 JCEE CC(C)(C)OC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2313865349 HKZQISMGCBSVQT-JTQLQIEISA-N 476.386 0.136 30 10 JCEE CC(C)NC(=O)CN1CCN(C(=O)CSc2nnc(N/N=C/c3ccc(O)cc3)[nH]2)CC1 253576867 WJOYDUXFQRSIQK-SRZZPIQSSA-N 460.564 0.717 30 10 JCEE C#CCN(C(=O)CCNS(=O)(=O)c1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 729332559 ZXERFQZBWOHKKZ-CQSZACIVSA-N 463.375 0.766 30 10 JCEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1 1152967290 DYQCEFLNXTXKNP-UHFFFAOYSA-N 452.492 0.713 30 10 JCEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(C(=O)N2CCC(C)CC2)CC1 1286781001 UKFJIRAQCFFGCN-QGZVFWFLSA-N 495.650 0.665 30 10 JCEE C=CCS(=O)(=O)CCn1c(Cn2nc(C)cc2C)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1286822207 AIJRDHVNPAPLPX-KRWDZBQOSA-N 470.621 0.754 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCCO2)nnc1N1CCN(c2ncccc2C(N)=O)CC1 1286824730 HNEYYXURYLFBPC-QGZVFWFLSA-N 475.575 0.551 30 10 JCEE C#CCCCn1c(-c2csc(N3CCOCC3)n2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1300404212 TULFMIZCWQXDJE-KRWDZBQOSA-N 459.576 0.993 30 10 JCEE C#CCN(c1nnc([C@@H]2CCCOC2)n1C[C@@H]1CC(=O)N(CCOC)C1)[C@H]1CCS(=O)(=O)C1 1300496066 NLANUPYQNAUBTK-QRVBRYPASA-N 479.603 0.294 30 10 JCEE C#CCN(c1nnc(Cc2ccccc2F)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1300499780 WZIAQHGTEYGAST-INIZCTEOSA-N 469.564 0.184 30 10 JCEE C=CCNC(=O)Cn1c(-c2csc(N3CCOCC3)n2)nnc1N1CC(=O)N(C)C[C@@H]1C 1301496845 ILJWFOVGACXTQY-AWEZNQCLSA-N 460.564 0.207 30 10 JCEE C=CCNC(=O)Cn1c(CNC(=O)c2cccs2)nnc1N1CCCN(S(C)(=O)=O)CC1 1301510355 VGNOYQQIQFSCIK-UHFFFAOYSA-N 481.604 0.044 30 10 JCEE Cc1nn(C)c(N2CCN(c3nnc([C@@H]4CCC(=O)N4)n3CCC(=O)NC(C)C)CC2)c1C#N 1304730376 DPAXHJHBQSMSST-KRWDZBQOSA-N 468.566 0.384 30 10 JCEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](Cn2cccn2)C1 1358930455 WAYBUGLDKVFYCS-MSOLQXFVSA-N 463.564 0.126 30 10 JCEE C=C(Br)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1359078925 SFNVCMUBNOIUNS-OAHLLOKOSA-N 456.304 0.872 30 10 JCEE C=CCn1c([C@H]2COCCN2C(=O)OC(C)(C)C)nnc1N1CCN(CC(=O)N(C)C)CC1 1359287723 RZHSIGRTCAPEEV-QGZVFWFLSA-N 463.583 0.983 30 10 JCEE C#CCN(c1nnc(CC2CCCC2)n1C[C@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1507633994 HNGGKXJAQWHPQL-YLJYHZDGSA-N 470.617 0.187 30 10 JCEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(Cc2cccs2)CC1 1508072955 IFRVHJJTDAPPGC-OAHLLOKOSA-N 467.621 0.574 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)OC(C)(C)C)CC1 1508090861 KEIWEUBALACFMT-HNNXBMFYSA-N 468.580 0.540 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(S(C)(=O)=O)CCC2)C1 1508124233 LJERNRDCBYUUEB-HZPDHXFCSA-N 458.606 0.929 30 10 JCEE C#CCN(c1nnc([C@]2(OC(C)C)CCOC2)n1CC[S@@](=O)CC)[C@H]1CCS(=O)(=O)C1 1539205931 KSCJRIJWJYZOQN-FSKXATTISA-N 472.633 0.714 30 10 JCEE C#CCN(c1nnc(-c2ccc(OC)cc2)n1CCN1CCCS1(=O)=O)[C@@H]1CCS(=O)(=O)C1 1539213136 WJBCMAAZEZRZPB-GOSISDBHSA-N 493.611 0.616 30 10 JCEE C#CCN1CCN(c2nnc(C3CCN(c4ncccn4)CC3)n2C[C@](C)(O)CCOC)CC1 1539447001 MNXKMYWGMFBSBP-XMMPIXPASA-N 468.606 0.995 30 10 JCEE C=CCO[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2cccc(OCC(N)=O)c2)C1 1540892390 KTNBECOGAGVRIK-HKUYNNGSSA-N 475.571 0.874 30 10 JCEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCN(C)C(C)(C)C2)C1 1540893066 WJNJSKWWLZIEAP-MOPGFXCFSA-N 466.652 0.988 30 10 JCEE C=CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1cnccn1 1540916828 HTUMBNWPWAXYEU-INIZCTEOSA-N 453.594 0.957 30 10 JCEE C=C(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCCN(CC(=O)N2CCCC2)CC1 1593636857 TZBDFCKLSAWQIR-GOSISDBHSA-N 450.609 0.891 30 10 JCEE C=CCOc1ccc(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1OC 1618475008 DFLZIMWHUYSQOF-QGZVFWFLSA-N 451.545 0.321 30 10 JCEE C#C[C@H](NC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)C1CCOCC1 1667039666 IATQKAYYHNARLS-WMZOPIPTSA-N 455.558 0.702 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCC(NC(=O)C2CC2)CC1 1690714681 RKCPYZWRWGAZFZ-UHFFFAOYSA-N 452.581 0.512 30 10 JCEE C#CCn1ccc(CN(CCOC)c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCCN(C(C)=O)C2)n1 1705632136 WGVLEQRSIAAQMY-PZJWPPBQSA-N 482.589 0.970 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(Nc2cccnn2)CC1 1705903557 YANUJYNSHDMOFE-OAHLLOKOSA-N 460.564 0.353 30 10 JCEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCN1c1cnn(C)c1 1722292708 APTAFKVCSPGHMF-LMMKCTJWSA-N 476.607 0.471 30 10 JCEE C#CCN(c1nnc(COc2ccccc2OC)n1C[C@@H]1COCCO1)[C@H]1CCS(=O)(=O)C1 1722369529 ANUKZUQXYSEAQM-ZWKOTPCHSA-N 476.555 0.908 30 10 JCEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCc1cccc(C(=O)NC)c1 1722429051 MQILGLBWYPHRQL-LJQANCHMSA-N 459.572 0.869 30 10 JCEE C#CCN1CCN(c2nnc(Cc3cccnc3)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CC1 1722439948 VYPFLGGTFDPHBO-UHFFFAOYSA-N 472.553 0.283 30 10 JCEE C#CCN(CCOC)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1CCN(C(=O)OC)CC1 1740679798 KFPRTYQUGUWPFA-HNNXBMFYSA-N 456.569 0.453 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCCN2CCCO[C@H](C)C2)CC1 1749008936 DISXUJNKFCUEMD-UYAOXDASSA-N 471.606 0.696 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](N2CCCCC2)C1 1749725917 WDIKNQLCWMBDDF-IAGOWNOFSA-N 474.653 0.554 30 10 JCEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC[C@@H](NC(=O)CC)C1 1749738067 DKDKSWWAXLJFBC-MRXNPFEDSA-N 452.581 0.496 30 10 JCEE C=CCS(=O)(=O)CCn1c(N2CCC3(CC2)NC(=O)N(C)C3=O)nnc1[C@]1(OCC)CCOC1 1749739660 IUHGYUFXGCMJKP-NRFANRHFSA-N 496.590 0.052 30 10 JCEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](C(=O)NCC2CC2)C1 1760155414 XOCLSFIUSFYTSG-RBUKOAKNSA-N 478.619 0.767 30 10 JCEE C#CCN(c1nnc([C@]2(OCC)CCOC2)n1C[C@]1(O)CCSC1)[C@H]1CCS(=O)(=O)C1 1760180521 GRPJPMVEGRKSRK-DBVUQKKJSA-N 470.617 0.425 30 10 JCEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@](C)(O)c1ccsc1)[C@H]1CCS(=O)(=O)C1 1760185629 ACZUECZNPXCFNT-OXFYSEKESA-N 498.652 0.776 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCCOC3)n2CCN2CCN(C(C)=O)CC2)CC1 1760270539 YXYNEMZXCMVHNY-OAQYLSRUSA-N 471.606 0.302 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2COc3ccccc3O2)nnc1N1CCC(NS(C)(=O)=O)CC1 1760521967 IXISFZWGBCAQPD-GOSISDBHSA-N 476.559 0.611 30 10 JCEE C=CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(=O)OC)C1 1760566121 LWSORZFIIFKZBT-CABCVRRESA-N 459.594 0.530 30 10 JCEE COCCn1c(C(=O)NCC#CCN2CCc3ccccc3C2)cc2c(=O)n(C)c(=O)n(C)c21 1889739372 OVFBHIBYYWLMLJ-UHFFFAOYSA-N 463.538 0.477 30 10 JCEE Cc1c(C(=O)N(CCO)CCNC(=O)OC(C)(C)C)nn(C)c1B1OC(C)(C)C(C)(C)O1 2267505128 CZYDFABGZPFDDL-UHFFFAOYSA-N 452.361 0.987 30 10 JCEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)OC)c2)CC1 918193538 ABUNSCKSIMNWFH-UHFFFAOYSA-N 460.350 0.844 30 10 JCEE COc1cccc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(CCO)c3C)n2N)c1 1083919407 NXIUOTZLSCTQCT-UHFFFAOYSA-N 459.536 0.983 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](Cc1ccc(F)cc1)C(N)=O 1286272447 BVNTVANFQKAWES-DZKIICNBSA-N 450.540 0.830 30 10 JCEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCOc1cccc(C)c1)[C@H]1CCS(=O)(=O)C1 1286386070 UARJHZIFFIZHSI-MSOLQXFVSA-N 495.627 0.902 30 10 JCEE C#CCN(c1nnc(-c2ccc(OC)cc2)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1286389243 ZSJBLVIYHJOQFS-UWJYYQICSA-N 494.595 0.130 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)SC)CC1 1286480659 ORVKEEVNZRJPGM-INIZCTEOSA-N 456.638 0.508 30 10 JCEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1CCN(C(=O)OC)CC1 1301296538 IPGOAXRWLRHSCM-INIZCTEOSA-N 456.569 0.712 30 10 JCEE C=CCNC(=O)Cn1c(N2CCN([C@H](C)C(=O)N3CCCC3)CC2)nnc1[C@]1(OCC)CCOC1 1301519448 ORBXQFUROHYLRX-DVECYGJZSA-N 489.621 0.365 30 10 JCEE C=CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@]2(CCO[C@@H]2C)C1 1301611172 IFKAVIMWKOWHBP-FUHIMQAGSA-N 487.648 0.914 30 10 JCEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCCOC[C@@H]1CCOC1)[C@H]1CCS(=O)(=O)C1 1507634409 YOYQDCBOMRXMBI-OTWHNJEPSA-N 452.577 0.852 30 10 JCEE C=CCNC(=O)Cn1c(-c2cccc(Cl)c2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1508072377 JKUVGRSMDFSFOC-UHFFFAOYSA-N 470.925 0.236 30 10 JCEE C[C@@H]1C(=O)N(C)CCN1c1nnc(-c2cccc(C#N)c2)n1CCS(=O)(=O)N1CCSCC1 1511967875 CVJXVURNUJHLSR-MRXNPFEDSA-N 489.627 0.862 30 10 JCEE C[C@H]1C(=O)N(C)CCN1c1nnc(COc2ccc(C#N)cc2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1511975588 HIXVKSSWQHGCSQ-FUHWJXTLSA-N 487.586 0.677 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCCC1(C)C)[C@H]1CCS(=O)(=O)C1 1539204017 XSYYFEJBSUGOPX-TWOQFEAHSA-N 487.648 0.456 30 10 JCEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)s1 1539450363 DRGJYTGFWSKZRR-UHFFFAOYSA-N 454.618 0.912 30 10 JCEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@H]1COCCO1 1539557546 WVPWCEJAALFMRL-ABSDTBQOSA-N 453.565 0.409 30 10 JCEE C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN([C@H](C)C(=O)NC2CCCC2)CC1 1540853591 BYSXDNKXOGZNJN-JKSUJKDBSA-N 453.613 0.644 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(OC)c(O)c2)CC1 1588892224 ZUQRSVCPPCCQHP-HNNXBMFYSA-N 490.586 0.617 30 10 JCEE C=CCOC[C@H](NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br)C(=O)OC 1655131350 AXRPRSYZMCXRCT-LBPRGKRZSA-N 456.336 0.875 30 10 JCEE C#CCN(c1nnc(-c2ccc3c(c2)OCO3)n1CCCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1705562542 FDXLZPLPYUJFSK-MRXNPFEDSA-N 480.568 0.735 30 10 JCEE C#CCN(c1nnc(COc2cc(C)ccc2C)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1705568768 UXMBGEHNFIIYJS-SFHVURJKSA-N 495.627 0.650 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CCCN2CCCO[C@@H](C)C2)CC1 1705643534 JOIVGSWKIHDVFT-FQEVSTJZSA-N 485.633 0.981 30 10 JCEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](C)(N2CCOCC2)C1 1705652113 QBQMMZZGPARZEB-VQIMIIECSA-N 456.638 0.556 30 10 JCEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@](C)(OC)C1 1705662409 YAMYYGWPPJWNIJ-APWZRJJASA-N 457.622 0.983 30 10 JCEE CCN1CCN([C@H](C)Cn2c(-c3cccc(C#N)c3)nnc2N2CCO[C@@H](C(=O)NC)C2)CC1 1710265815 IAHPVHSWDRXQCE-WIYYLYMNSA-N 466.590 0.794 30 10 JCEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(C(C)C)CC1)[C@@H]1CCS(=O)(=O)C1 1722363620 GRCPOQMERIFATB-HZPDHXFCSA-N 457.622 0.951 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CSCCS2)CC1 1722437196 LBNNTQCXGXABKN-IRXDYDNUSA-N 486.689 0.215 30 10 JCEE C=CCCOCCn1c(COc2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1722628192 YSCRSDBSGDGGKZ-SFHVURJKSA-N 465.514 0.468 30 10 JCEE CN(C)C(=O)CN1CCN(c2nnc(-c3ccc(C#N)cc3)n2CCCc2cnn(C)n2)CC1 1729312995 DYAUIEBZLYRXBV-UHFFFAOYSA-N 462.562 0.788 30 10 JCEE C#CCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1ccc(N2CCN(CC)CC2)nc1 1740610086 RSASXRBPJPAJSJ-LJQANCHMSA-N 457.604 0.835 30 10 JCEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1cccc(N(C)C)c1)[C@H]1CCS(=O)(=O)C1 1740617508 SHTGCUOAEBJFAR-APWZRJJASA-N 494.643 0.629 30 10 JCEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC(C)(C)N1CCC(OC)CC1)[C@@H]1CCS(=O)(=O)C1 1740622866 KCNZWNYBNCUGED-IEBWSBKVSA-N 492.646 0.745 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(-c2n[nH]c(C)n2)cc1 1740640568 PVHMXANJTPDZET-HXUWFJFHSA-N 494.581 0.826 30 10 JCEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@]1(N2CCOCC2)CCSC1 1740656506 KKEFBCLXQLLIKV-KNQAVFIVSA-N 477.656 0.851 30 10 JCEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2cc(C#N)ccn2)CC1 1740782390 AOJQDIZIDYKKML-SFHVURJKSA-N 472.575 0.780 30 10 JCEE C=CCNC(=O)Cn1c(N2CCC[C@@H](N3CCCS3(=O)=O)C2)nnc1[C@]1(OCC)CCOC1 1740965147 LRXPRTCEFOCNRA-UTKZUKDTSA-N 482.607 0.237 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](C)N2CCC(C)CC2)CC1 1749004122 FIILNSNXOOCTAO-MOPGFXCFSA-N 493.678 0.975 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCC(N(CC)S(C)(=O)=O)CC1 1749730379 BOTVZLCYWRKFPR-UHFFFAOYSA-N 485.636 0.530 30 10 JCEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC(S(C)(=O)=O)CC1 1749738866 ZKKREGIKXZNYPX-UHFFFAOYSA-N 459.594 0.015 30 10 JCEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@H](CC)N1CCCC1)[C@@H]1CCS(=O)(=O)C1 1760182541 KJOXDSQMJIUQTG-ZWKOTPCHSA-N 450.609 0.917 30 10 JCEE C#CCN(CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCN1CCC[C@@H]1C(=O)N(C)C 1760233369 LVTXWCIWYPJPMG-ZWKOTPCHSA-N 450.609 0.582 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H]1CSC 1760554393 CKZKQHXXBKBTRZ-JKSUJKDBSA-N 493.677 0.544 30 10 JCEE CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4oc(=O)n(C)c4c3)CC2)CC1 1889786340 PENUMHKYNVDCNO-UHFFFAOYSA-N 462.572 0.552 30 10 JCEE CC(C)(C)OC(=O)NCC(CO)(CO)NC(=O)c1nscc1B1OC(C)(C)C(C)(C)O1 2255536402 IODDCZVPJMOTIO-UHFFFAOYSA-N 457.358 0.420 30 10 JCEE Cc1nn(C)c(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O 2267526716 WSENLTAPWLSPJX-KBPBESRZSA-N 450.345 0.738 30 10 JCEE C[C@]12CC[C@H]3[C@@](O)(CC[C@H]4CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 616582753 LJVAXPAROZAWRT-RMYHWJMVSA-N 480.554 0.767 30 10 JCEE C#CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)[C@@H]1CCS(=O)(=O)C1 729331346 MNVVASHUGLBYSY-GOSISDBHSA-N 496.607 0.898 30 10 JCEE COCCCNC(=O)C(C#N)=c1sc(=Cc2cnn3ccccc23)c(=O)n1C1CCN(C)CC1 729669142 JWFBSZRLGILOCI-UHFFFAOYSA-N 480.594 0.480 30 10 JCEE C=C[C@@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 1076500019 LBRPLJCNRZUXLS-MYSQWXLZSA-N 498.532 0.473 30 10 JCEE COc1ccc(CNC(=O)CSc2nnc(NN=Cc3c(C)nn(CCO)c3C)n2N)cc1 1084199438 HQEKPSBAFRTMJF-UHFFFAOYSA-N 473.563 0.661 30 10 JCEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2c(C(=O)OC)sc3ccccc23)CC1 1194097875 SANSDFRNHGXVBX-UHFFFAOYSA-N 457.555 0.462 30 10 JCEE C#CCN(CC#C)c1nnc(-c2csc(N3CCOCC3)n2)n1CCS(=O)(=O)CC=C 1286410093 WMEYIWCUAGORHW-UHFFFAOYSA-N 460.585 0.912 30 10 JCEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1c(OC)cc(OC)cc1OC 1300464415 DMVHPQUCXSFEGL-FQEVSTJZSA-N 493.586 0.949 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCOc1ncccc1F)[C@H]1CCS(=O)(=O)C1 1300493961 XOSNOOOLKUURAH-HOCLYGCPSA-N 462.507 0.469 30 10 JCEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(C)(C)CN1CCCC1)[C@@H]1CCS(=O)(=O)C1 1300495166 DUOUAXHCVMJULY-RTBURBONSA-N 497.687 0.929 30 10 JCEE C#CCN(c1nnc([C@@H]2CCOC2)n1C[C@H]1CCCN1CCCO)[C@@H]1CCS(=O)(=O)C1 1300496551 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1508144865 YNPKUTQBIOJCMJ-QGZVFWFLSA-N 460.560 0.714 30 10 JCEE COc1ccc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@@H](C#N)C2)cc1 1518281342 GTYBIPCSCLAQGY-ZWKOTPCHSA-N 462.532 0.397 30 10 JCEE C#CCN(c1nnc(-c2ccc[nH]2)n1C[C@H]1CCN(S(C)(=O)=O)C1)[C@@H]1CCS(=O)(=O)C1 1539215899 LEZJUNMIQKQNFW-JKSUJKDBSA-N 466.589 0.181 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@]3(OCC)CCOC3)n2C[C@H](C)N2CCOCC2)CC1 1539468811 IXOYCXYPWWCIGZ-CYFREDJKSA-N 474.606 0.617 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)CCN1CCOCC1 1539615534 JRVRCHNXHXSTFM-KSZLIROESA-N 456.613 0.638 30 10 JCEE C=C(C)[C@H]1OCC[C@@H]1Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(S(C)(=O)=O)CC1 1539617632 YFGMCMMRPWDOSI-SJLPKXTDSA-N 475.575 0.988 30 10 JCEE CCCN(CC)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1 1547120709 AYGCGTZJZWHMBE-APWZRJJASA-N 457.576 0.785 30 10 JCEE C#CCN(c1nnc(-c2cnccn2)n1CCCCN1CCC[C@@H]1CO)[C@@H]1CCS(=O)(=O)C1 1588049656 KNMDWFNXQSWIEK-RTBURBONSA-N 473.603 0.599 30 10 JCEE 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473.603 0.590 30 10 JCEE C#CCN1CCN(c2nnc(COCC)n2C[C@H]2CCC[C@H]2N2CCCS2(=O)=O)CC1 1690133522 KKSJICUPLGLDOZ-RTBURBONSA-N 450.609 0.774 30 10 JCEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](N2CCOCC2)[C@H](C)C1 1690288041 FBAGCKSTCXBDMB-KURKYZTESA-N 454.597 0.344 30 10 JCEE CC(=O)NC[C@@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2CCS(C)(=O)=O)CCO1 1690965641 HOSXFORDHBFCFU-GOSISDBHSA-N 462.532 0.115 30 10 JCEE CCN1CCC[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](F)(C#N)C1 1695839406 BYHDXVAXRSRKNF-JTDSTZFVSA-N 455.560 0.537 30 10 JCEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@H]1CC(F)(F)CO1)[C@@H]1CCS(=O)(=O)C1 1705559251 VXTFMOARZARNGQ-HUUCEWRRSA-N 457.503 0.565 30 10 JCEE C#CCSCCn1c(-c2nn(CC)c(=O)c3ccccc23)nnc1N1CCO[C@H](C(=O)NC)C1 1705659101 LKOLJKYJBRLWAF-SFHVURJKSA-N 481.582 0.993 30 10 JCEE C=CCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1705819303 IYINOZSUGDFZFU-KRWDZBQOSA-N 452.581 0.721 30 10 JCEE C#CCN(c1nnc(-c2ccc3c(c2)OCO3)n1CC(=O)NCC=C)[C@H]1CCS(=O)(=O)C1 1722364452 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C#CCN(c1nnc(CN2CCCC2=O)n1Cc1ccc(OC)nc1OC)[C@@H]1CCS(=O)(=O)C1 1588069412 NEHIITMPMMCPMQ-QGZVFWFLSA-N 488.570 0.488 30 10 JCEE C#CCN(c1nnc([C@@H]2CCO[C@H]2C(C)(C)C)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1588074157 KOUFMDMNLJLECR-NLWGTHIKSA-N 493.630 0.682 30 10 JCEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCOC3(CCN(C(=O)OC(C)(C)C)CC3)C2)C1=O 1653083206 WDHHUDYKFBULAW-UHFFFAOYSA-N 450.492 0.592 30 10 JCEE C#CCN(C)c1nnc(-c2csc(N3CCOCC3)n2)n1CCN1CCCS1(=O)=O 1689959541 CVXQFVLCOFXGFM-UHFFFAOYSA-N 451.578 0.343 30 10 JCEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCOc1ncccc1F)[C@@H]1CCS(=O)(=O)C1 1689990193 MQIVNTPJIDONFS-HZPDHXFCSA-N 497.574 0.420 30 10 JCEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCNC(=O)c1occc1C 1690077635 SUFWQHNRDLHGEE-QGZVFWFLSA-N 478.575 0.792 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCCN(C(C)=O)CC1 1690723436 RPGSSLVSJFHYOP-UHFFFAOYSA-N 499.597 0.851 30 10 JCEE C#CCN(c1nnc(C(=O)Nc2ccccn2)n1C[C@H]1NC(=O)CC1(C)C)[C@@H]1CCS(=O)(=O)C1 1705560898 OEUGWZSLBZMDDY-HZPDHXFCSA-N 485.570 0.467 30 10 JCEE C#CCN(c1nnc(Cn2nc(C)cc2C)n1Cc1ccc(C)n(C)c1=O)[C@H]1CCS(=O)(=O)C1 1705568557 PVZIUKHRBIXZKL-FQEVSTJZSA-N 483.598 0.822 30 10 JCEE C=C(Br)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NCC)CC1 1705680612 DEUMXAGJXKOHAK-ZDUSSCGKSA-N 478.417 0.055 30 10 JCEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](NC(=O)C(C)C)C1 1705725800 RQCNVVLBTMVKFG-IAGOWNOFSA-N 454.597 0.928 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1CCN(c2ncccc2C(N)=O)CC1 1705902410 DHZAFWWPXPZZGX-MRXNPFEDSA-N 454.535 0.295 30 10 JCEE C#CCN(c1nnc(C(=O)Nc2ccccn2)n1CCC(=O)NCCC)[C@@H]1CCS(=O)(=O)C1 1722359968 YCPILPPSGMGBKH-MRXNPFEDSA-N 473.559 0.468 30 10 JCEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](c2cnn(C)c2)C1 1722452618 VFHLKMQZKHJZBP-GOEBONIOSA-N 453.594 0.566 30 10 JCEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(F)(F)F)[C@@H](C)C1 1722692237 XSWZNUSRGIRDHK-STQMWFEESA-N 467.518 0.263 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2ccccc2OC)nnc1N1CCN(C(=O)COC)CC1 1722725136 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461.614 0.782 30 10 JCEE C=CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(CC)[C@@H]1CCS(=O)(=O)C1 1749401910 FTTNCDXEEBDNPI-IAGOWNOFSA-N 475.637 0.981 30 10 JCEE CN1CCN(CC#CCOC2CCN(C(=O)C3CCN(S(=O)(=O)C4CC4)CC3)CC2)CC1 1889867477 UWTJBVLJEFJVHV-UHFFFAOYSA-N 466.648 0.449 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N1C[C@@H](O)C[C@@H]1CNC(=O)OC(C)(C)C 2267595052 BSMHIBVYGODSFK-OLZOCXBDSA-N 451.333 0.214 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC[C@@]1(NC(=O)OC(C)(C)C)CCOC1 2267596573 KLHHWKOKUWFZOV-FQEVSTJZSA-N 451.333 0.528 30 10 JCEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@]1(O)CCN(C(=O)OC(C)(C)C)C1 2282857926 OSVDRXZIJRDABU-HXUWFJFHSA-N 486.400 0.370 30 10 JCEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N2CCC[C@H](NC(=O)C(F)(F)F)CC2)n1 2286110887 DVTSDNSKCHEIAF-LBPRGKRZSA-N 480.318 0.941 30 10 JCEE C=CCOC[C@H](O)Cn1c(NN=Cc2ccc(O)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C 2328610535 LRYNJEKDQBUONX-CQSZACIVSA-N 458.475 0.157 30 10 JCEE C#C[C@H](NC(=O)NCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1)[C@H]1CCCO1 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C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCn2nc(C)nc2C1 1760315824 JGMWNQOCUBRGGL-LXZKKBNFSA-N 450.569 0.790 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)C[C@@H]1CC 1760554857 OYWIBCZGRAEIGW-IKGGRYGDSA-N 475.637 0.837 30 10 JCEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCc2cnc[nH]2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865724234 JLGJLMYLNUSUKF-KRWDZBQOSA-N 478.509 0.425 30 10 JCEE C=CCn1cc(OCC(=O)Nc2ccc3c(c2)OCO3)c(=O)cc1CN1CCN(CCO)CC1 1870434275 GQXIJTBKCNEMJN-UHFFFAOYSA-N 470.526 0.890 30 10 JCEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)NCCN(C)C)nc1C 1872649201 NXGAUOHIIRLRJA-UHFFFAOYSA-N 452.493 0.415 30 10 JCEE CON(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1 2255932435 BGXRYPWPPXFNAO-UHFFFAOYSA-N 460.362 0.796 30 10 JCEE CC(C)(C)OC(=O)N[C@@H](CS(C)(=O)=O)C(=O)NCc1ncc(B2OC(C)(C)C(C)(C)O2)s1 2335407738 BQFPQGZRNZILQC-LBPRGKRZSA-N 489.425 0.996 30 10 JCEE C=CCNC(=O)C(C#N)=c1sc(=Cc2cc(C)c(C)cc2C)c(=O)n1CCN1CCOCC1 514916540 ZQARBSMWLVGKQH-UHFFFAOYSA-N 466.607 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493.565 0.595 30 10 JCEE C#CCN(c1nnc(CCOc2ccccc2)n1C[C@]1(O)CCOC1)[C@H]1CCS(=O)(=O)C1 1358965814 BOHAXXJONSZKIO-PGRDOPGGSA-N 460.556 0.678 30 10 JCEE C#CCN(CC#C)c1nnc(C(=O)N2CCCC2)n1C[C@@H]1C[C@H](F)CN1Cc1nccn1C 1358968307 GVDPHNKRDUJKFM-OALUTQOASA-N 452.538 0.933 30 10 JCEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](NC(=O)OC(C)(C)C)C1 1359287468 FVMBSGWFRSLPGM-HUUCEWRRSA-N 456.569 0.900 30 10 JCEE C#CCN(c1nnc(COCC)n1CCN1CCN(C)C(C)(C)C1)[C@@H]1CCS(=O)(=O)C1 1507636794 DLYLSQHVYWCQJG-GOSISDBHSA-N 452.625 0.467 30 10 JCEE C#CCN1CCN(c2nnc(-c3cc(OC)c(OC)c(OC)c3)n2C[C@]2(O)CCOC2)CC1 1507717734 HEJFKYKXBDFPNY-HSZRJFAPSA-N 457.531 0.878 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2sc(C)nc2C)CC1 1507735667 DSGJWPKFMMKDEL-AWEZNQCLSA-N 479.632 0.976 30 10 JCEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCCC(F)(F)F)[C@H]1CCS(=O)(=O)C1 1539204108 YUFMGBMOXREGRI-OLZOCXBDSA-N 471.527 0.858 30 10 JCEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(S(C)(=O)=O)CCCC2)CC1 1539430280 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C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCOC3)n2CCCN2CCC(O)CC2)CC1 1740706222 UMOMBQNNXJFERJ-FQEVSTJZSA-N 458.607 0.985 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccc(OC)cc1 1740960547 UPHRQFBCRNERMN-SFHVURJKSA-N 478.575 0.558 30 10 JCEE C=CCSCCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1740996014 DDSGFKVCGQFRCR-UHFFFAOYSA-N 484.586 0.772 30 10 JCEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1cc(C)no1)[C@@H]1CCS(=O)(=O)C1 1748817267 HQQXQOVWCYWOPS-LSDHHAIUSA-N 453.546 0.152 30 10 JCEE C#CCN(c1nnc([C@H]2CCOC2)n1CCCCCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1748817786 QJZODZWQIGRFFL-DLBZAZTESA-N 458.606 0.624 30 10 JCEE C=CCN(Cc1ccccc1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCOC1 1749538395 VQIJZZTUARBXSF-UGKGYDQZSA-N 477.587 0.955 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(C)CCCO2)C1 1749713865 ZTLLWXWIIJLOLP-UWVAXJGDSA-N 455.581 0.961 30 10 JCEE CS(=O)(=O)CCN(c1nnc(-c2cccc(C#N)c2)n1CCN1CCCS1(=O)=O)C1CC1 1750202178 DGFDCAFMKKJBMO-UHFFFAOYSA-N 478.600 0.866 30 10 JCEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N1CCC[C@@H](C)C1 1760249436 LNBAABZTVICXGN-AQNXPRMDSA-N 482.651 0.817 30 10 JCEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCN(Cc2cnn(C)c2)CC1 1760510189 JVIJNELKNQPOOJ-GOSISDBHSA-N 464.596 0.243 30 10 JCEE CON(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2267351968 HGTRGZDEBNGFMQ-UHFFFAOYSA-N 473.361 0.286 30 10 JCEE CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N2CC(O)(CNC(=O)OC(C)(C)C)C2)n1 2267525147 AEXLGJDKFOLEBN-UHFFFAOYSA-N 450.345 0.914 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1[C@H]2CC[C@H]1CN(C(=O)OC(C)(C)C)C2 2282836356 IUEMNDMHSOZEFS-KBPBESRZSA-N 483.400 0.887 30 10 JCEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NCC2(CNC(=O)OC(C)(C)C)COC2)n1 2282846363 IOESOMUPQJDPOA-UHFFFAOYSA-N 486.400 0.539 30 10 JCEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1COCCN1Cc1ccccc1 2282856608 VKHUIHVNEUPQTK-GOSISDBHSA-N 476.408 0.899 30 10 JCEE C#CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)OCC)cc2)CC1)[C@H]1CCS(=O)(=O)C1 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471.583 0.942 30 10 JCEE C=C(C)[C@@H]1OCC[C@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC(=O)NC(C)(C)C 1749129263 BWZNFTBHECGVTR-LNLFQRSKSA-N 498.650 0.943 30 10 JCEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cc(C)no2)C1 1749712290 HUQVEGFBYONORF-RDJZCZTQSA-N 452.537 0.737 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(Cc2ccc(C#N)cc2)CC1 1760521666 AKUJLMAOPNENSJ-FQEVSTJZSA-N 483.598 0.676 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC(Nc2cccnn2)CC1 1760554309 ZDWCGRPGEBCWOR-MRXNPFEDSA-N 460.564 0.701 30 10 JCEE COc1ccccc1Cc1nnc(N2CCO[C@H](C#N)C2)n1CCN1CCN(C(C)=O)CC1 1770460063 AMTOUSYQBCPUPL-HXUWFJFHSA-N 453.547 0.770 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H]2CC[C@H]21 2282324964 XOSSKBBTTHJRKT-ZIAGYGMSSA-N 483.400 0.887 30 10 JCEE Cn1cc(C(=O)N2CC[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C2)nc1B1OC(C)(C)C(C)(C)O1 2282551240 BUPRKRQQXVQNBR-NRFANRHFSA-N 464.328 0.913 30 10 JCEE 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C#CCN1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1588769798 YJJNDCAZOOGLSO-QGZVFWFLSA-N 473.559 0.890 30 10 JCEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3cc(C#N)ccn3)CC2)n1CCCN1CCCC1 1611704543 DAOMEHLNFJPGQF-GOSISDBHSA-N 487.634 0.967 30 10 JCEE C=CCNS(=O)(=O)c1cccc(C(=O)N2[C@@H](C)SC[C@H]2C(=O)NCCC(=O)OC)c1 1642206518 LXRQMBLLFFJFOK-CJNGLKHVSA-N 455.558 0.734 30 10 JCEE C#CCOc1ccc(CNC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cc1 1686547983 CEJTUWMKPIXKTR-HDICACEKSA-N 450.561 0.880 30 10 JCEE C=CCCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H]([C@@H]2CCCO2)C1 1690508661 MTJWWHFQQDCMSA-OTWHNJEPSA-N 485.607 0.588 30 10 JCEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)[C@H]1CCCN(c2cccnn2)C1 1690658836 BIMOBKAIVRGGNR-CVEARBPZSA-N 477.595 0.086 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN(C(=O)NC(C)(C)C)CC1 1690678275 QJEJCCWTYNOVIT-WMZOPIPTSA-N 463.583 0.934 30 10 JCEE C#CCN(c1nnc(-c2cccn2C)n1Cc1ccc(C(N)=O)nc1)[C@H]1CCS(=O)(=O)C1 1705565066 SCJPJQRUEQDPPS-INIZCTEOSA-N 453.528 0.453 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCOC3)n2CCS(=O)(=O)NC(C)C)CC1 1705647714 ITEVPSJHSBETAL-QGZVFWFLSA-N 452.581 0.076 30 10 JCEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](N2CCCS2(=O)=O)C1 1705661474 CHABAYYYIFZERN-SJORKVTESA-N 487.673 0.551 30 10 JCEE C=CCNC(=O)Cn1c(-c2nn(CC)c(=O)c3ccccc23)nnc1N(C)C[C@H](C)C(=O)NC 1705900574 IRCLIJWIXVAFAJ-HNNXBMFYSA-N 466.546 0.795 30 10 JCEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccnc(-n2cccn2)c1 1722296823 VOQFEWIWYJUIRY-SJLPKXTDSA-N 470.559 0.698 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H]1CCCN(C(C)C)C1)[C@@H]1CCS(=O)(=O)C1 1722365675 DWZAIDANVZRVOZ-QRVBRYPASA-N 462.620 0.976 30 10 JCEE C#CCN1CCN(c2nnc(-c3cc(OC)cc(OC)c3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1722434337 PONLBOPZDYJDKI-JOCHJYFZSA-N 475.571 0.267 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@](C)(O)CCC)CC1 1722447272 KPGDXACVTLVZPX-UTKZUKDTSA-N 451.593 0.697 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCCN2C[C@H](C)O[C@H](C)C2)CC1 1722447325 HVFIQYFOTWHSHN-WSTZPKSXSA-N 471.606 0.694 30 10 JCEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](n2cc(C)cn2)C1 1722692269 YGEDKTJSOBSMTN-HZPDHXFCSA-N 450.569 0.537 30 10 JCEE C=CCS(=O)(=O)CCn1c(Cc2csc(C)n2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1722729123 FWSWOXKVUIKOFB-MRXNPFEDSA-N 465.605 0.791 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1CC1(S(C)(=O)=O)CCCC1)[C@H]1CCS(=O)(=O)C1 1740625015 NHBYJEZMVYJBJJ-KRWDZBQOSA-N 497.643 0.385 30 10 JCEE C#CCN1CCN(c2nnc(Cc3csc(C)n3)n2CCS(=O)(=O)NC(C)C)CC1 1740698555 XERPVCZLSCSFOV-UHFFFAOYSA-N 451.622 0.717 30 10 JCEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@]2(C)C1 1748752358 VRUHQOZINRIXQM-BEFAXECRSA-N 452.537 0.055 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cn2ccsc2n1 1748892329 NRSGZUVIQQSPEV-QGZVFWFLSA-N 473.584 0.831 30 10 JCEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)N1CCSCC1 1749066423 JWKRCHDSLXVGRY-QFBILLFUSA-N 487.673 0.551 30 10 JCEE C=C(Br)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN([C@@H](C)C(=O)NCCCOC)CC1 1749097564 CUFORHDJWSQXSJ-JKSUJKDBSA-N 498.426 0.801 30 10 JCEE C=CCNC(=O)Cn1c(-c2cccnc2)nnc1N1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 1749663913 TYBOIXUHRPKIIN-OAQYLSRUSA-N 468.606 0.874 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCCN2C(=O)OC(C)(C)C)nnc1N1CCO[C@H](CNC(C)=O)C1 1749682000 MQPCHERJBVLOAT-MSOLQXFVSA-N 491.593 0.994 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H]2CCC[C@@H]21 1749735786 XIJZNEGZMLPPTE-JYJNAYRXSA-N 459.594 0.201 30 10 JCEE C=CCS(=O)(=O)CCn1c(N2CC(=O)N(C)[C@H](C)C2)nnc1[C@]1(OC(C)C)CCOC1 1749739843 KWXSALYACOAKPN-UZLBHIALSA-N 455.581 0.586 30 10 JCEE C#CCN(c1nnc(-c2nnc(O)c3ccccc23)n1CCC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1760188071 HCTZYPXSDPLZQF-HNNXBMFYSA-N 483.554 0.699 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCCN2CCC[C@H]2CO)CC1 1760261610 ONJBKSCCIAIIGM-PMACEKPBSA-N 464.636 0.172 30 10 JCEE C=CCOc1ccc(Cn2c(CC)nnc2N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1 1760531184 GPJGGTBAOQZCDD-UHFFFAOYSA-N 468.558 0.961 30 10 JCEE CC(=O)N1CCC(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(C)C[C@H](C)C#N)CC1 1760588323 GZSFVOBFHSWLPR-QAPCUYQASA-N 467.596 0.465 30 10 JCEE COC(=O)N1CCN(c2nnc(COc3ccc(C#N)cc3)n2CCN2CCN(C(C)=O)CC2)CC1 1769499632 GJTGWIISHHJFPK-UHFFFAOYSA-N 496.572 0.781 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O 2267597406 QITPSRQCZFTCII-CHWSQXEVSA-N 451.333 0.214 30 10 JCEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N2CC[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C2)n1 2282554659 HHSAFUXZXPKQBF-NRFANRHFSA-N 464.328 0.913 30 10 JCEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1C[C@@H](O)C[C@@H]1CNC(=O)OC(C)(C)C 2282850987 VXXJHJLYAUNVGT-KGLIPLIRSA-N 486.400 0.368 30 10 JCEE C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1 725825738 HFWUOUGLLKLAPQ-LBPRGKRZSA-N 474.504 0.338 30 10 JCEE C#CCN(CC#C)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CC(=O)NCC(F)(F)F 1286408065 AGYKRTBMGJCNNO-UHFFFAOYSA-N 457.416 0.943 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1ccc(S(C)(=O)=O)cc1 1300312344 YTFMKEFUJCEDFC-QFBILLFUSA-N 495.627 0.715 30 10 JCEE C#CCN(c1nnc(CCOc2ccccc2)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1300500984 GKKBTJARTIRITO-IBGZPJMESA-N 487.582 0.385 30 10 JCEE C#CCN1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CCNC(=O)c2cc[nH]n2)CC1 1300688474 GBTPTGSMGOOYRM-UHFFFAOYSA-N 482.570 0.257 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)Nc3ccccn3)n2C[C@@H]2COCCO2)CC1 1300712441 SJVSMZZJNULORF-QGZVFWFLSA-N 453.503 0.307 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CC(=O)NCC=C)CC1 1300723648 YOVBQQCRBILNOZ-UHFFFAOYSA-N 488.552 0.460 30 10 JCEE CC(=O)N1CCN(c2nnc(C(=O)N3CCCC3)n2CCN/C(O)=C2/N=CC=CC2=O)[C@@H](C)C1 1301707322 BVANFJBUXGVMQH-ZJYNUGOYSA-N 470.534 0.098 30 10 JCEE C#CCN(CCOC)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1Cc1nncn1C 1359019986 OCLNKLNBQQNVAS-UHFFFAOYSA-N 458.548 0.458 30 10 JCEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCNS(=O)(=O)c2ccccc2)CC1 1507715427 ASXNWBLAUMDQRG-UHFFFAOYSA-N 471.587 0.248 30 10 JCEE C=C(C)COCCn1c(C(=O)N2CCCC2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1507835866 ONEYSDJGXKTHBP-UHFFFAOYSA-N 454.597 0.967 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2cccnc2)nnc1N1CCC(NS(=O)(=O)CC)CC1 1508135947 CSKNPBGVRDRHPC-UHFFFAOYSA-N 468.605 0.849 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@](C)(O)c1ccccc1)[C@H]1CCS(=O)(=O)C1 1539203494 QXWVSDDJAJYWGS-MDKPJZGXSA-N 495.627 0.423 30 10 JCEE C#CCN(c1nnc(-c2cnccn2)n1C[C@@H]1CCCN(C(C)=O)C1)[C@H]1CCS(=O)(=O)C1 1539215532 DYDGWCYAGNPNRT-MSOLQXFVSA-N 457.560 0.620 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)Nc1c(C)cccc1C 1539266741 RTBLJGVQSRKHGT-IBGZPJMESA-N 484.582 0.939 30 10 JCEE C[C@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCOc1ncccc1F 1541803077 BYGVHKAPNHDZGD-GDBMZVCRSA-N 467.527 0.962 30 10 JCEE COC(=O)CCNC(=O)[C@@H]1CS[C@H](C)N1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 1556929961 IARUPCJBAOPNJA-CJNGLKHVSA-N 453.542 0.442 30 10 JCEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCCN1CCCO[C@@H](C)C1)[C@H]1CCS(=O)(=O)C1 1588025173 UQPKFHNXPLODFA-PMACEKPBSA-N 492.646 0.642 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@](C)(O)CCC(C)C)CC1 1588836113 FTZJXHSXKJDZNP-UGKGYDQZSA-N 482.651 0.553 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2nc(C)cs2)CC1 1588891976 VFSAGFAICBTZMH-CQSZACIVSA-N 465.605 0.667 30 10 JCEE C=CCN1CC[C@@H](N(C)C(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccccc2OC)C1=O 1639594924 VWYIWSKWHRPMAT-IAGOWNOFSA-N 451.545 0.474 30 10 JCEE C#CCN(c1nnc(COc2ccc(F)cc2)n1C[C@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1689996982 STEPMRRJLCYSKH-GCJKJVERSA-N 477.562 0.690 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)NC2CCCCC2)CC1 1690143948 HLLLHSTXZQBIRH-SFHVURJKSA-N 455.563 0.644 30 10 JCEE C#CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1690174896 LOTXOMUINFTDPN-HOTGVXAUSA-N 475.662 0.312 30 10 JCEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCc1ccc(S(C)(=O)=O)cc1 1705588248 AUWSDXVGZWELMP-QGZVFWFLSA-N 477.612 0.997 30 10 JCEE C#CCN1CCN(c2nnc(-c3cc(OC)cc(OC)c3)n2CCNS(=O)(=O)CC)CC1 1705634397 URDPSKBPVPLTLF-UHFFFAOYSA-N 462.576 0.657 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCOC3)n2C[C@H]2CCCN2CCCO)CC1 1705647464 FNFPINAKXZCEHK-LEWJYISDSA-N 458.607 0.985 30 10 JCEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCC(C)(F)F)[C@H]1CCS(=O)(=O)C1 1722365266 DKMJVIWWUGSTDM-KGLIPLIRSA-N 450.533 0.852 30 10 JCEE C=C(C)[C@H]1OCC[C@H]1Cn1c(C(=O)NC(C)C)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1722493545 ILGLQHQJPPTAFG-JKSUJKDBSA-N 459.551 0.918 30 10 JCEE C#CCN1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2CCNS(=O)(=O)CC)CC1 1740697795 MIAGICPIXLSUFP-UHFFFAOYSA-N 480.616 0.043 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2CC(=O)NC2CCCCC2)CC1 1740701023 RJWWKXARYBGCRS-UHFFFAOYSA-N 457.579 0.831 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@](C)(C#N)C1 1740959826 FOWWKKZGZMZYHO-KXBFYZLASA-N 451.553 0.043 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](Cc2ccccc2)C1 1740959829 FQZYHKWPZKXSRL-VQTJNVASSA-N 488.614 0.982 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H](CC(C)C)N(C)C)[C@@H]1CCS(=O)(=O)C1 1748814907 LEZPFUDEJQWRAD-KURKYZTESA-N 450.609 0.832 30 10 JCEE C#CCN(c1nnc(CNC(=O)c2cccs2)n1C[C@H](C)OC)[C@@H]1CCS(=O)(=O)C1 1748822139 YUDFTXFXSYQLPD-LSDHHAIUSA-N 451.574 0.931 30 10 JCEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCNC(=O)C(C)C)C1 1749713355 SJNVHTNVAMVVPG-IRXDYDNUSA-N 470.596 0.165 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCOC3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1760269153 ABPNZIBIZVIFSK-SJLPKXTDSA-N 464.592 0.029 30 10 JCEE C=C(Cl)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](S(=O)(=O)N(C)CCOC)C1 1760373993 GQWNGYARCYXOHU-CVEARBPZSA-N 496.055 0.810 30 10 JCEE C=CCN(Cc1cccs1)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)C 1760487396 RVMIXFDTDGTUFD-MRXNPFEDSA-N 468.605 0.953 30 10 JCEE C=CCNC(=O)Cn1c(CNC(=O)c2cccs2)nnc1N1CCN(c2nccnc2C)CC1 1760526188 HABXPTOGJGFZLI-UHFFFAOYSA-N 481.586 0.997 30 10 JCEE CN([C@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1C#N 1858198817 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479.600 0.396 30 10 JCEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H](C)[C@H](N2CCN(C(C)=O)CC2)C1 1507577504 ZYACMIURJALYLI-JENIJYKNSA-N 465.624 0.291 30 10 JCEE C#CCN(CC#C)c1nnc(C(=O)Nc2ccc(C)c(C)c2)n1C[C@@]1(O)CCS(=O)(=O)C1 1507636271 AHWXOKDCQAPCTH-QFIPXVFZSA-N 455.540 0.770 30 10 JCEE C#CCN(CC#C)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@@]1(O)CCO[C@@H]1C 1507645298 WTHCYBKFALCIHS-VGSWGCGISA-N 457.556 0.808 30 10 JCEE C=C(C)COCCn1c(CN2CCCC2=O)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1507847085 FUMSQEXZFADITP-UHFFFAOYSA-N 454.597 0.853 30 10 JCEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCCCCC1=O 1539180231 XOJSHMDYIVNQHF-KRWDZBQOSA-N 452.581 0.473 30 10 JCEE C#CCN1CCN(c2nnc(C3CCN(c4ncccn4)CC3)n2C[C@@H](COC)OC)CC1 1539446245 AFLZKUFJASSXJT-FQEVSTJZSA-N 454.579 0.869 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)Nc2ccc(C)c(C)c2)nnc1N1CCN(CC(=O)NCC)CC1 1540862068 QCFGJGOYBRIBPY-UHFFFAOYSA-N 482.589 0.708 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCCN(Cc2cnn(C)c2)CC1 1540898018 YDJXVMDKWFHZLE-UHFFFAOYSA-N 478.623 0.463 30 10 JCEE C#CCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN([C@H](C)C(=O)N2CCCC2)CC1 1587861377 KYAIOHDCNKQJAF-RTBURBONSA-N 462.620 0.727 30 10 JCEE C#CCN(c1nnc([C@@H]2CCCCO2)n1C[C@H]1CCCN1S(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1588054989 QZXPMXOJGCSIIM-KURKYZTESA-N 485.632 0.570 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(N2CCOCC2)CC(OCC)C1 1588139115 MAOVOABZVUQDQB-UDTLNKQYSA-N 475.615 0.523 30 10 JCEE CC(=O)N1CCN(c2ccccc2CNC(=O)N2CC(n3cc(C#N)c(O)nc3=O)C2)CC1 1667977609 LUQJPBCQQKWVHQ-UHFFFAOYSA-N 451.487 0.256 30 10 JCEE C#CCN(c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CC(=O)NCC=C)[C@@H]1CCS(=O)(=O)C1 1689988086 JACZXZIHFVUVHY-MRXNPFEDSA-N 495.565 0.121 30 10 JCEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(-n3cccn3)cc2)CC1 1690112204 RHRDKVIQVHUNLC-GOSISDBHSA-N 468.587 0.878 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1C[C@@H](CC)[C@@H](N2CCOCC2)C1 1690722629 PUMAWFLQUVXKDG-MJGOQNOKSA-N 463.608 0.826 30 10 JCEE CN(c1nnc(COc2ccc(C#N)cc2)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 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30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2csc(CC)n2)CC1 1760265538 DGPVMXJATXZERB-AWEZNQCLSA-N 479.632 0.921 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1760316166 NGIDYTRKDAOGPY-HBPKQKSZSA-N 471.580 0.230 30 10 JCEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@@H](C)O)c(CN(C)CCO)cc2=O)nc1C 1870323499 UDYWKYRMTUAVGT-CQSZACIVSA-N 494.570 0.778 30 10 JCEE C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CN(C(=O)c2c(B3OC(C)(C)C(C)(C)O3)nnn2C)CCO1 2282178400 FUONXEMRMBNKJA-KGLIPLIRSA-N 465.360 0.869 30 10 JCEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1ccc2c(c1)COC2)[C@H]1CCS(=O)(=O)C1 1286384889 KOYBCWICHIPCGA-BEFAXECRSA-N 493.611 0.594 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CCS(=O)(=O)c1ccccc1 1286419726 DOJZQBCNKHBXOH-KRWDZBQOSA-N 463.585 0.825 30 10 JCEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(N2CCOCC2)CCSC1 1286448608 ZDLNSTKLUNDDIL-RXVVDRJESA-N 498.675 0.278 30 10 JCEE 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1722429073 GTPYTDGSOWNQDC-SGXKBVARSA-N 457.535 0.252 30 10 JCEE CC(C)NS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(c2ccc(C#N)cn2)CC1 1723665949 CQJZHFOAQTWPLD-SFHVURJKSA-N 474.591 0.703 30 10 JCEE C[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2CCS(C)(=O)=O)CCN1S(C)(=O)=O 1731150172 CIZBZHIGRNAJSC-AWEZNQCLSA-N 452.562 0.331 30 10 JCEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1cccn(CC)c1=O)[C@H]1CCS(=O)(=O)C1 1740628204 WFZRVSIRHFUNEQ-MSOLQXFVSA-N 493.611 0.037 30 10 JCEE C#CCN(c1nnc(COc2ccccc2F)n1CC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1740628938 WQJIYFTWCMELGX-QGZVFWFLSA-N 491.545 0.482 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2CC2(S(C)(=O)=O)CCCC2)CC1 1740700789 IHCVASAMWMRLPU-UHFFFAOYSA-N 478.619 0.740 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCOC(C)(C)C)CC1 1740702563 SFYUGUCJOCPCKV-HNNXBMFYSA-N 454.597 0.669 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](OC)C2CC2)CC1 1740705514 HVEICMMHCDGEGG-RBUKOAKNSA-N 494.618 0.002 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccsc1 1740960585 VQJVONYHWZCYTL-HNNXBMFYSA-N 454.578 0.611 30 10 JCEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)N(CC(C)C)C[C@H]2C1 1740963467 LQBNAPLYIYDKDV-QGZVFWFLSA-N 458.567 0.285 30 10 JCEE C#CCN(c1nnc(CNC(=O)c2cccs2)n1C[C@@H](C)OC)[C@H]1CCS(=O)(=O)C1 1748822136 YUDFTXFXSYQLPD-CABCVRRESA-N 451.574 0.931 30 10 JCEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN(C)C(=O)OC(C)(C)C 1748929903 SDUITADFSVBAIR-INIZCTEOSA-N 470.596 0.937 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@H]3CCOC3)n2C[C@]2(O)CCS(=O)(=O)C2)c1 1760128865 VCHBASXUTNAKOQ-HTAPYJJXSA-N 473.555 0.388 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@@H](C)OC2(CCOCC2)C1 1760522115 LYCRUSULAWJPTM-HZPDHXFCSA-N 453.565 0.257 30 10 JCEE N#Cc1ccc(COc2cn(CCN3C(=O)CSC3=O)c(CN(CCO)CCO)cc2=O)cc1 1870350796 WWFLZZLWNYVXQA-UHFFFAOYSA-N 486.550 0.781 30 10 JCEE C[C@H](NC(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C)C1(O)CN(C(=O)OC(C)(C)C)C1 2267596045 HRALGIZZRGFKPC-LBPRGKRZSA-N 451.333 0.214 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1C[C@H](NC(=O)OC(C)(C)C)C2(CC2)C1 2282834433 UKSGBOJZADLOBH-ZDUSSCGKSA-N 483.400 0.792 30 10 JCEE Cn1cnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1 2337206827 SSMPMQTURIMQPQ-UHFFFAOYSA-N 450.301 0.523 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc(Cc3ccncc3)n2C[C@]2(O)CCS(=O)(=O)C2)c1 1286311124 JZKUTFCFSTUUMM-XMMPIXPASA-N 494.577 0.870 30 10 JCEE C#CCN(c1nnc(COc2cccc(C)c2)n1Cc1cnnn1C)[C@H]1CCS(=O)(=O)C1 1286392321 BIMFZLHGPNDCKW-KRWDZBQOSA-N 455.544 0.969 30 10 JCEE C=CCN(Cc1ccccc1)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCS(=O)(=O)C1 1301346647 HIYTUZRIOOVJNI-OXQOHEQNSA-N 483.616 0.631 30 10 JCEE C[C@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1CCS(=O)(=O)CC1 1301967481 DRLSQCSEPZPHIX-GDBMZVCRSA-N 474.609 0.032 30 10 JCEE C#CCN(c1nnc([C@H](C)CC)n1CCN1CCN(C(C)=O)CC1)[C@@H]1CCS(=O)(=O)C1 1358957051 OXLPZRSMUSNRQW-IEBWSBKVSA-N 450.609 0.582 30 10 JCEE C#CCN(c1nnc(-c2ccccc2Cl)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1358959174 CYXYAODDJJWMFE-AWEZNQCLSA-N 471.992 0.774 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@@H]2CCCN2C[C@@H]1C 1359332634 CIFANHIYNUNQMV-BBWFWOEESA-N 457.622 0.454 30 10 JCEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)Nc1ccc(F)cc1 1507615924 CVMJUIRCWZRNQN-INIZCTEOSA-N 450.496 0.458 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@](C)(O)c1cccs1)[C@H]1CCS(=O)(=O)C1 1507637415 AUFIGGZPCJOILF-KKSFZXQISA-N 477.612 0.996 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(CC)CC)n2CC(C)(C)C(=O)NC)CC1 1507733720 JPRVAZLHUJVCOP-UHFFFAOYSA-N 459.595 0.935 30 10 JCEE C=CCNC(=O)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N(C)C[C@H]1CCN(C(C)=O)C1 1508089725 ZBAZYEVJOORMNM-QGZVFWFLSA-N 478.557 0.799 30 10 JCEE C[C@H](CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1)N1CCCCC1 1509980737 BYLSPPVBEDFRHF-CEXWTWQISA-N 481.623 0.604 30 10 JCEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C1CCC(NC(C)=O)CC1 1539126475 WDUALAUPFOCYCU-ACBHZAAOSA-N 466.608 0.908 30 10 JCEE C#CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1CCCCC1)[C@@H]1CCS(=O)(=O)C1 1539218969 GGGTUQZJLNXJPO-RTBURBONSA-N 499.659 0.818 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@H](c1ccco1)N(C)C)[C@@H]1CCS(=O)(=O)C1 1539221872 RTLBUQLQUAGWKW-IXDOHACOSA-N 460.560 0.752 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@H](C)N1CCC[C@@H](C)C1)[C@H]1CCS(=O)(=O)C1 1539221886 SATBARIGUYOSEN-XWSJACJDSA-N 462.620 0.976 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCCNC(=O)C(C)C)[C@@H]1CCS(=O)(=O)C1 1539223241 ZRYQUIBAZMFFKH-CVEARBPZSA-N 450.565 0.018 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCOC3)n2CCCn2cc(CO)nn2)CC1 1539480572 CEDBSLIBXVIWMF-SFHVURJKSA-N 456.551 0.312 30 10 JCEE C[C@@]1(C#N)CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCOC2=O)C1 1541990398 GADBEVRPNZBKTP-UZLBHIALSA-N 481.579 0.583 30 10 JCEE CN(CC(=O)N1CCOCC1)c1nnc(COc2ccc(C#N)cc2)n1C[C@H]1COCCO1 1554126501 HXFWEPAGYLHMSI-IBGZPJMESA-N 456.503 0.439 30 10 JCEE C#CC[C@]1(C(=O)N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)CCCN1C(=O)OC(C)(C)C 1558920848 PVBIGOQKAKOJTO-LLGFUMIMSA-N 455.577 0.082 30 10 JCEE C#CCN(c1nnc(C(=O)NC(C)C)n1Cc1ccc(OC)nc1OC)[C@H]1CCS(=O)(=O)C1 1588025449 ZZRMCVNJUCIYRM-INIZCTEOSA-N 476.559 0.504 30 10 JCEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(C)[C@H]2c2ccc(Cl)c(F)c2)CC1 1588199472 QFTUHWXKEFNHRY-KDOFPFPSSA-N 456.927 0.610 30 10 JCEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCN1c1cnn(C)c1 1588385764 JTMLUIIOKBGZBH-IEBWSBKVSA-N 476.607 0.473 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@H]2C1 1589493929 JBHNLOZFFCPOTN-WCVJEAGWSA-N 453.569 0.083 30 10 JCEE C=CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2nccc(OC)n2)CC1 1594679690 HUCSMEFBXFTBIB-HNNXBMFYSA-N 450.569 0.980 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(NC(=O)OC(C)(C)C)COC1 1690032677 GXLRLTJUDVWOQM-INIZCTEOSA-N 480.591 0.645 30 10 JCEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(Cc2c(C)nn(C)c2C)CC1 1690669209 YARNSPINDJBYTA-UHFFFAOYSA-N 452.567 0.653 30 10 JCEE C=CCSCCn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1690743599 DJOSDQFKMODNPQ-SFHVURJKSA-N 450.609 0.682 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(CC)CC)n2CC(=O)NCC(F)(F)F)CC1 1705643876 CQAXPLZOGLAPSM-UHFFFAOYSA-N 485.511 0.841 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccnc(-n2cccn2)c1 1722296822 VOQFEWIWYJUIRY-FUHWJXTLSA-N 470.559 0.698 30 10 JCEE C#CCN(c1nnc(Cc2ccncc2)n1C[C@H](C)N1CCN(CC)CC1)[C@@H]1CCS(=O)(=O)C1 1722363685 BGHNWGSYTQCKRA-RBBKRZOGSA-N 485.658 0.917 30 10 JCEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](n2cc(C)cn2)C1 1722692268 YGEDKTJSOBSMTN-HOTGVXAUSA-N 450.569 0.537 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(C)(C)C)C1 1722698580 IDGLSZYNMUYRPW-CVEARBPZSA-N 454.597 0.786 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCN2CCN(CC)CC2)C1 1722719443 UFJRQBZWDPUCDK-VQTJNVASSA-N 466.652 0.989 30 10 JCEE C#CCN1CCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2CC(=O)NCc2ccco2)CC1 1740692886 QVUNMKKTGFDOKM-HSZRJFAPSA-N 456.547 0.983 30 10 JCEE C#CCN1CCN(c2nnc(-c3cc(Br)c[nH]3)n2CCN2CCCS2(=O)=O)CC1 1740693119 UPAJCSGKMRDZSF-UHFFFAOYSA-N 482.408 0.826 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CCCn2ccnn2)CC1 1740702831 ABEZAFHAVGMELC-QHCPKHFHSA-N 470.578 0.966 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCCO2)nnc1N1CCN(S(=O)(=O)c2csc(C)n2)CC1 1740966258 QSOVYGJPSWDCJC-OAHLLOKOSA-N 481.604 0.708 30 10 JCEE C=CCS(=O)(=O)CCn1c(CC2CC2)nnc1N1CCCN(CC(=O)N2CCCC2)CC1 1740994832 UUPMLSUDDJLNSL-UHFFFAOYSA-N 464.636 0.966 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1C[C@@H]2CCC(=O)N[C@@H]2C1 1740995578 QDCBSVLVOKGAQD-CUSZFKRNSA-N 453.565 0.318 30 10 JCEE CN(C)S(=O)(=O)c1cccc(-c2nnc(N3CCO[C@H](C#N)C3)n2CCCC(=O)NC2CC2)c1 1747602307 FWWZAJUPXHKBBA-GOSISDBHSA-N 487.586 0.983 30 10 JCEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(CCS(C)(=O)=O)C1CC1 1748751557 ITQMLJQUHCXHNQ-INIZCTEOSA-N 459.594 0.038 30 10 JCEE C#CCN(CC)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@]1(O)CCS(=O)(=O)C1 1748914967 LQDMSOQXHQLYSU-HXUWFJFHSA-N 481.600 0.205 30 10 JCEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1ccco1 1748929255 HNMOIGNHVQXBNN-INIZCTEOSA-N 450.521 0.094 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(CCOc3ccccc3)n2CCS(C)(=O)=O)CC1 1749015684 IYRJJPUXSYMYEC-UHFFFAOYSA-N 459.572 0.910 30 10 JCEE C[C@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2C[C@@]2(O)CCN(C)C2)CCN1S(C)(=O)=O 1750352856 ABHONOQWDKEPTR-HTAPYJJXSA-N 489.602 0.265 30 10 JCEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)Cc1ccccc1 1760176060 YJANJKZAPMSDTP-SFHVURJKSA-N 460.560 0.339 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC[C@@H]1C[C@H]1NC(=O)OC(C)(C)C 2255931168 HAUDGFWFJGLGFR-NWDGAFQWSA-N 457.362 0.306 30 10 JCEE CN1CCN(C(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)[C@H](CNC(=O)C(F)(F)F)C1 2282182267 QHEJBLGGJAEXBD-OAHLLOKOSA-N 456.274 0.816 30 10 JCEE C#CCN(C[C@@H]1CCc2nc(N)[nH]c(=O)c2C1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 28256346 ZOLYPGWZGDQXCC-KUHUBIRLSA-N 481.509 0.645 30 10 JCEE Nc1ncnc2c1nc(NN=Cc1ccc(OC(=O)c3ccco3)cc1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 254751932 RCZVONGVPOGWCT-VERUCKTNSA-N 495.452 0.278 30 10 JCEE C=CCn1c(S)nc2cc(C(=O)N[C@@H]3CC(=O)N(CCN(C)CCOC)C3)ccc2c1=O 1183647933 PCPNNPAGWCNBAC-MRXNPFEDSA-N 459.572 0.780 30 10 JCEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)N1CCC(OC)CC1 1286295994 LSIJBMHHIMTGEN-IEBWSBKVSA-N 482.651 0.958 30 10 JCEE C#CCN(c1nnc(COc2ccc(C#N)cc2)n1C[C@H]1COCCO1)[C@H]1CCS(=O)(=O)C1 1286394837 KQOSCSAKRXOJPQ-ICSRJNTNSA-N 471.539 0.771 30 10 JCEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(=O)N[C@H](C)CC)CC1 1286592854 YEPOUNRUHASTEG-MSOLQXFVSA-N 483.639 0.224 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCO[C@@]2(CCOC2)C1 1286824338 BABJVXLXVFJZHL-ZWOKBUDYSA-N 456.565 0.599 30 10 JCEE C=CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(N2CCNC2=O)CC1 1286824427 XJRMLKJKZXDGJW-AWEZNQCLSA-N 457.626 0.802 30 10 JCEE CC(C)NC(=O)CN(C)c1nnc(COc2ccc(C#N)cc2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1288226281 DSPDIYNOHLPBSA-GOSISDBHSA-N 489.602 0.971 30 10 JCEE 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C=CCNC(=O)Cn1c(Cn2ccc3ccccc32)nnc1N1CCN(CC(=O)N(C)C)CC1 1740963619 RBBTXQBJNKEZHH-UHFFFAOYSA-N 464.574 0.794 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCN(C(C)=O)C2)C1 1740982405 UBDJKZPMRJOOCG-ZCNNSNEGSA-N 496.634 0.651 30 10 JCEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1ccc(OC)c(O)c1)[C@@H]1CCS(=O)(=O)C1 1748817127 FSSWAATWCARPAV-IAGOWNOFSA-N 494.595 0.569 30 10 JCEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2Cc2cccc(CS(C)(=O)=O)c2)CC1 1748971682 YSVFPFLVZRHWKV-UHFFFAOYSA-N 458.588 0.764 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC(C)(C)O[C@]2(CCOC2)C1 1749669839 OJZWIGMAIWBHRN-FOIQADDNSA-N 453.565 0.257 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN([C@@H](C)C(=O)NC2CC2)CC1 1749730983 XZOSSVPGLKGGHG-INIZCTEOSA-N 476.607 0.069 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CC2CCOCC2)CC1 1749731402 CQUKHLJQUSFQFP-SFHVURJKSA-N 466.608 0.379 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(CC)CCC2)CC1 1760262147 VBDHJGTXYQBWLI-SFHVURJKSA-N 450.609 0.947 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3cccc(OC)c3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1760266532 CNPCEAMGULWDLP-QHCPKHFHSA-N 487.582 0.469 30 10 JCEE C=CCCOCCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1760446041 FCHJCHXRKVPKPA-QGZVFWFLSA-N 488.570 0.088 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](c2cnn(C)c2)C1 1760548963 TZEKBNMNTGLDEL-CABCVRRESA-N 471.609 0.217 30 10 JCEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(C)=O)s2)c(=O)cc1CN(CCO)CCO 1870585609 WPYCKGZZRNINLU-UHFFFAOYSA-N 464.544 0.806 30 10 JCEE C[C@H]1[C@H](NS(=O)(=O)c2c(B3OC(C)(C)C(C)(C)O3)nnn2C)CCN1C(=O)OC(C)(C)C 2267351086 SGRGYTQHMRAHSN-QWHCGFSZSA-N 471.389 0.791 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC[C@H](NC(=O)OC(C)(C)C)C1CC1 2267706145 RUABTMDNHROVLD-ZDUSSCGKSA-N 471.389 0.696 30 10 JCEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCOCCCNC(=O)OC(C)(C)C 2282348314 JYMZRLKBRBBOGB-UHFFFAOYSA-N 488.416 0.929 30 10 JCEE C=CCNC(=O)CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1 27559794 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C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1COc2ccccc21)[C@@H]1CCS(=O)(=O)C1 1358956357 DUBLVZZOUYHZAJ-YESZJQIVSA-N 493.611 0.691 30 10 JCEE C#CCN(CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCC[C@H]1N1CCCS1(=O)=O 1359000248 QEMYWBPXBNBZIG-GVDBMIGSSA-N 472.637 0.552 30 10 JCEE C=C(C)Cn1c(Cc2ccccc2OC)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1359122765 WHQDSZNMBQLDRJ-UHFFFAOYSA-N 468.558 0.961 30 10 JCEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(C2CCN(C(C)C)CC2)CC1 1359298443 ZNJUFCZBZIFPQI-UHFFFAOYSA-N 455.611 0.976 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1 1359300950 NNPHRQJWSZBWRL-AEFFLSMTSA-N 466.608 0.915 30 10 JCEE C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@]2(CNC(=O)C2)C1 1507563110 CLCSYQLHMDTWMR-OXJNMPFZSA-N 450.565 0.131 30 10 JCEE C#CCN(CC#CC)c1nnc(-c2nn(CC)c(=O)c3ccccc23)n1CCNS(C)(=O)=O 1507667498 NICINNOSNJFSDT-UHFFFAOYSA-N 467.555 0.687 30 10 JCEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nnc2n1CCCCC2 1507690705 VUQITWDENHGPDY-INIZCTEOSA-N 462.580 0.437 30 10 JCEE C#C[C@H](C)N(C)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CCCn1cc(CO)nn1 1538983352 QLQQUGRRZNUTKK-INIZCTEOSA-N 472.575 0.827 30 10 JCEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCOCC1CCOCC1 1539178928 MQYGUVUFOUFIKE-SFHVURJKSA-N 455.581 0.514 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CCN([C@H](C(N)=O)c2ccccc2)CC1 1540869998 BZFYZHNYIKCUJQ-FPOVZHCZSA-N 467.574 0.823 30 10 JCEE C#CCNC(=O)CN1CCCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2Cl)CC1 1615209040 KUKCWTNMHWEPNV-UHFFFAOYSA-N 452.964 0.777 30 10 JCEE C=CCN1CC[C@H](N(C)C(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccccc2OC)C1=O 1639594925 VWYIWSKWHRPMAT-IRXDYDNUSA-N 451.545 0.474 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)N(C)C)c1 1689869048 ZJXIVMONGZTPMC-OAHLLOKOSA-N 475.575 0.423 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(C)(C)CN(C)C)CC1 1690146504 PJKKJDGMOAREIP-SFHVURJKSA-N 464.636 0.734 30 10 JCEE C=CCNC(=O)Cn1c(-c2ccc(Cl)nc2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1690666318 ZOQFAQDODIJRJC-UHFFFAOYSA-N 486.964 0.567 30 10 JCEE C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H]2OC(=O)O[C@H]2C1 1705517177 QBQSWODEPYRAFX-PMPSAXMXSA-N 453.521 0.529 30 10 JCEE C#CCN(c1nnc(Cc2ccncc2)n1CC(=O)NCc1ccco1)[C@@H]1CCS(=O)(=O)C1 1705569229 FFAFLUGDIUFMDH-GOSISDBHSA-N 468.539 0.800 30 10 JCEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(Cc2ccccc2C)CC1 1705896963 COVCVKXCHALFJP-SFHVURJKSA-N 475.619 0.821 30 10 JCEE C=CCNC(=O)Cn1c(COc2cccc(C)c2)nnc1N1CCCN(S(C)(=O)=O)CC1 1705906922 SRYRVTPPJRTDBU-UHFFFAOYSA-N 462.576 0.939 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CC2(O)CCS(=O)(=O)CC2)C1 1705916428 KQNHWPBZUIFPLT-DYESRHJHSA-N 470.592 0.651 30 10 JCEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCN(C(C)=O)C1 1722413376 MFIXMADVDRVHHZ-MSOLQXFVSA-N 452.581 0.329 30 10 JCEE C=CCS(=O)(=O)CCn1c(Cc2csc(C)n2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1740992547 IUMIDEFKFBZSBI-HNNXBMFYSA-N 459.619 0.858 30 10 JCEE C#CCN(c1nnc(-c2nnc(O)c3ccccc23)n1CC[S@](=O)CC)[C@H]1CCS(=O)(=O)C1 1748815026 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Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O 2267274588 BZOPZDYEDJMGAY-STQMWFEESA-N 451.333 0.214 30 10 JCEE Cc1nsc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC1(C(N)=O)CN(C(=O)OC(C)(C)C)C1 2267527810 MOAPYXSTGWZLDH-UHFFFAOYSA-N 466.369 0.955 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCC[C@H]1CNC(=O)OC(C)(C)C 2267706088 RBCBHCHLLSGGGF-ZDUSSCGKSA-N 471.389 0.792 30 10 JCEE C#CCN(C)CCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OCC)cc2)CC1 1251529130 XRTJHPVWCDKYOS-UHFFFAOYSA-N 450.561 0.834 30 10 JCEE C#CCN(c1nnc(C(=O)Nc2ccccn2)n1C[C@@H]1CCOC[C@H]1OC)[C@@H]1CCS(=O)(=O)C1 1286379904 DSXYMVHZTGQIIW-RCCFBDPRSA-N 488.570 0.604 30 10 JCEE C#CCN(c1nnc([C@]2(OCC)CCOC2)n1CCCc1cnn(C)c1)[C@@H]1CCS(=O)(=O)C1 1286384828 TYUXGDUMXMJSDJ-KNQAVFIVSA-N 476.603 0.923 30 10 JCEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cccc(Cn3ccnc3)c2)CC1 1286470634 ARSHOBRKFZBWRA-IBGZPJMESA-N 482.614 0.937 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@]3(OCC)CCOC3)n2Cc2nncn2CC)CC1 1286488372 MYBBTWCQAPHYGH-QFIPXVFZSA-N 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467.555 0.869 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 1358957107 PWQOBBVEVIZZPG-MAUKXSAKSA-N 483.591 0.897 30 10 JCEE C#CCN(c1nnc(-c2cnccn2)n1C[C@H](Cc1ccc(F)cc1)C(N)=O)[C@@H]1CCS(=O)(=O)C1 1358960963 PHDPAXZHJYFQHK-PKOBYXMFSA-N 497.556 0.845 30 10 JCEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCNC(=O)C1CCC1 1359010072 FYPOVEUAWQSLQI-QGZVFWFLSA-N 452.581 0.377 30 10 JCEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCc2csc(CC)n2)CC1 1359029396 WOPVBUKHGVLFAU-HNNXBMFYSA-N 451.622 0.905 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CC[C@](C)(N2CCOCC2)C1 1359327015 POFDZHOHILOBNK-FQEVSTJZSA-N 454.597 0.318 30 10 JCEE C#CCN(CC(=O)NC1CCN(S(C)(=O)=O)CC1)C1CCN(C(=O)OC(C)(C)C)CC1 1473796540 IELDUAOUQJJETR-UHFFFAOYSA-N 456.609 0.861 30 10 JCEE C=CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC2(CC1)COC(=O)N2 1507954810 PVMGILWOWXXEPE-HNNXBMFYSA-N 454.553 0.656 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCC(CC(=O)N(C)C)CC1 1508071456 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0.043 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCc2ccccc21 1740991589 ABAOEAQZYJPVFO-GOSISDBHSA-N 481.600 0.906 30 10 JCEE C#CCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(C(=O)NCCCOC)CC1 1748751551 IRFKNEWJZNPLIY-GOSISDBHSA-N 451.593 0.963 30 10 JCEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCc1cccc(C(=O)NC)c1)[C@H]1CCS(=O)(=O)C1 1748803137 VKYIZUWEVWRIPK-FQEVSTJZSA-N 498.609 0.743 30 10 JCEE C#CCN(c1nnc(CC(C)(C)C)n1CCOCCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1748816912 AYSNNTDQYDPOTC-INIZCTEOSA-N 460.622 0.555 30 10 JCEE C=CCN(CC=C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCS(=O)(=O)C1 1749575098 LJKJWWIURNLDHX-JKSUJKDBSA-N 459.594 0.224 30 10 JCEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1C[C@@H](C)[C@@H](N2CCOCC2)C1 1749738175 HZGGUIFLAOVJCH-MSOLQXFVSA-N 466.608 0.158 30 10 JCEE C[C@@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CCCC1 1750075562 FYJCEWHQSUBRRS-JKSUJKDBSA-N 488.636 0.564 30 10 JCEE N#C[C@H]1CN(c2nnc(Cc3cccnc3)n2CCNS(=O)(=O)c2ccccc2)CCO1 1750388000 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460.564 0.251 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1CC(=O)NCCc1ccccc1)[C@H]1CCS(=O)(=O)C1 1689994259 VDQIHSPHWMAVHV-FQEVSTJZSA-N 498.609 0.386 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(COc3cc(C)ccc3C)n2CCNS(C)(=O)=O)CC1 1690152600 QZKXVDROCDQOMY-UHFFFAOYSA-N 488.614 0.989 30 10 JCEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@]1(N2CCOCC2)CCSC1 1705588421 FCIPIQNNXIHNDQ-NQIIRXRSSA-N 480.660 0.559 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)OCCOC)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1705644938 HAKLMSKIRQRGEH-SJORKVTESA-N 467.592 0.403 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCC[C@@H]2C)CC1 1705645461 VBKSOBQOFFUSGZ-QYWGDWMGSA-N 466.608 0.405 30 10 JCEE C=C(C)COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](NC(C)=O)C1 1722538564 YPHRZYSZTRGAHP-ROUUACIJSA-N 470.596 0.309 30 10 JCEE C=CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCC[C@@H]1N1CCCS1(=O)=O 1722631417 MOKIQPSDAOQWSY-XHSDSOJGSA-N 460.626 0.715 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(COC)CCOCC2)C1 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487.582 0.363 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N(C)CC(=O)N1CCOCC1 1705894622 FMEPHSXJIKPHOQ-UHFFFAOYSA-N 489.964 0.459 30 10 JCEE C=CCS(=O)(=O)CCn1c(N2C[C@H](C)[C@H](N3CCOCC3)C2)nnc1[C@]1(OCC)CCOC1 1705938889 MDSRQSXAXLIOQN-JQVVWYNYSA-N 483.635 0.688 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCO[C@H]([C@H]2CCCO2)C1 1705938948 NQXTZDYZRCFNKV-RDGPPVDQSA-N 470.592 0.987 30 10 JCEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(NC(=O)OC)c1 1722351811 KKOLTKMQTDDBHA-KRWDZBQOSA-N 462.532 0.907 30 10 JCEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCCOCC1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1722358702 KVCHUSXYVXKAIG-HXUWFJFHSA-N 493.630 0.974 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@H]1CCCN(C(C)C)C1)[C@H]1CCS(=O)(=O)C1 1722365666 DWZAIDANVZRVOZ-FHWLQOOXSA-N 462.620 0.976 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)N1CCC(OC)CC1 1722382971 DZUNYSDSEQPDJJ-FQEVSTJZSA-N 492.646 0.573 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H]1CCCCO1 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453.499 0.903 30 10 JCEE C#C[C@]1(C)CCCN1c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CCNS(C)(=O)=O 1749064817 KXFJRLVACPRCRL-OAQYLSRUSA-N 455.544 0.733 30 10 JCEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@@]2(CCOC2)O1 1760249245 ITFQHZTWYBSKKE-WFXMLNOXSA-N 483.591 0.035 30 10 JCEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cnn(CC(C)C)c2C)CC1 1760254421 WTMQAMYEKCJJDV-KRWDZBQOSA-N 462.624 0.853 30 10 JCEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@@H](CO)C(=O)Nc2cccc(C#N)c2)cc1 1866808427 SGJGCVZKFLSEAE-IBGZPJMESA-N 458.496 0.796 30 10 JCEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N2CCS(=O)(=O)CCN2C(=O)OC(C)(C)C)n1 2281954978 FGCFBYKIEBAIOR-UHFFFAOYSA-N 485.372 0.137 30 10 JCEE COC1(CCNC(=O)c2c(B3OC(C)(C)C(C)(C)O3)nnn2C)CN(C(=O)OC(C)(C)C)C1 2282174160 OJGCYRLBXJUBHX-UHFFFAOYSA-N 465.360 0.870 30 10 JCEE N#Cc1ccc(C(=O)N2CCN(C(=O)c3cccnc3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1 5414700 ATMDOBUQHQDTDO-VQTJNVASSA-N 460.494 0.315 30 10 JCEE biogenic C=CCNC(=O)CN1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)cc2)CC1 680761434 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C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCCOC3)n2C[C@@H]2CCCS(=O)(=O)C2)CC1 1359044254 ANKJBNPZZQZFPI-PKOBYXMFSA-N 463.604 0.963 30 10 JCEE C=CCNC(=O)Cn1c(CC(C)C)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1359301903 PADBDKLTQTVXSX-QGZVFWFLSA-N 454.597 0.410 30 10 JCEE C#CCN(c1nnc(-c2cnccn2)n1CCCN1CCCO[C@H](C)C1)[C@@H]1CCS(=O)(=O)C1 1507631856 UPNNQMSTRLBBOC-RTBURBONSA-N 473.603 0.863 30 10 JCEE C#CCN(c1nnc(Cc2csc(C)n2)n1CC1(C(N)=O)CCOCC1)[C@H]1CCS(=O)(=O)C1 1507635972 WTNWUOYCWGRMPB-KRWDZBQOSA-N 492.627 0.543 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H]2CCCCS2(=O)=O)C1 1508123999 KJLZWWAIZRBCFL-GVDBMIGSSA-N 458.606 0.929 30 10 JCEE C[C@@H]1C(=O)N(C)CCN1c1nnc(COc2ccc(C#N)cc2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1511975590 HIXVKSSWQHGCSQ-SJLPKXTDSA-N 487.586 0.677 30 10 JCEE CNS(=O)(=O)CCn1c(-c2ccccc2)nnc1N1CCN(c2nccnc2C#N)C[C@@H]1C 1517624566 DILDVNNDACWNKV-INIZCTEOSA-N 467.559 0.871 30 10 JCEE C=CCN1C(=O)C(=O)N(CC(=O)N2CC=C(CCN3C(=O)c4ccccc4C3=O)CC2)C1=O 1531410312 URMKGYCQTJTOQC-UHFFFAOYSA-N 450.451 0.808 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](OC)C(C)C)CC1 1539468355 FDDYTNXTYWOIJP-DOTOQJQBSA-N 454.597 0.525 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CC(=O)N(C)CC)CC1 1539469985 WOQTVWCIAFKDPX-QHCPKHFHSA-N 460.579 0.763 30 10 JCEE C=C(C)COCCn1c(COc2ccc(F)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1539758229 DEVCCXXMXIPTDA-QGZVFWFLSA-N 458.494 0.736 30 10 JCEE CS(=O)(=O)C1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CC[C@@](F)(C#N)C2)CCCC1 1555792118 FIMNLBUETCGCLV-RHSMWYFYSA-N 459.569 0.980 30 10 JCEE C#CCN(CC#C)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1588098861 BZSUJJKAWKVTIL-KRWDZBQOSA-N 475.596 0.703 30 10 JCEE C=CCNC(=O)Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCC[C@H](C(=O)OC)C1 1595497218 UDWJREUUENCTAY-KRWDZBQOSA-N 490.586 0.887 30 10 JCEE C#CC1(O)CCN(C(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C\c2ccccc2)CC1 1641041237 UBOXJYKYFIHVKZ-VUZIPCMWSA-N 454.570 0.367 30 10 JCEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(N(C)C)c1 1690104182 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C=CCNC(=O)Cn1c(-c2nn(CC)c(=O)c3ccccc23)nnc1N(CC)[C@@H]1CCS(=O)(=O)C1 1722697944 SZVMKJWHDBYABE-MRXNPFEDSA-N 499.597 0.991 30 10 JCEE C#CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C(C)C)CC1)[C@@H]1CCS(=O)(=O)C1 1740625856 IMNOMRGJKUDFNJ-QZTJIDSGSA-N 499.659 0.674 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CSCCS1 1740640445 NFIMKDMFQDVYBX-HZPDHXFCSA-N 455.631 0.532 30 10 JCEE C=CCS(=O)(=O)CCn1c(N2CCN([C@H](C)C(=O)NC3CC3)CC2)nnc1C(C)(C)C 1740994919 YJNLHRMQQFWBID-MRXNPFEDSA-N 452.625 0.966 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCOc1ccc(S(C)(=O)=O)cc1 1748639021 AVWNWCQNAAUPIL-LSDHHAIUSA-N 469.589 0.829 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCN2CCCO)C1 1749713835 ZIWSPLFIYRZWHQ-GBESFXJTSA-N 453.609 0.808 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2cc(OC)cc(OC)c2)nnc1N1CCN(S(C)(=O)=O)CC1 1760551038 RJESCIZZLOYZEB-UHFFFAOYSA-N 499.615 0.645 30 10 JCEE CCOc1ccccc1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1767614477 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483.620 0.021 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc(CN3CCCC3=O)n2CCS(=O)(=O)N2CCSCC2)C1 1722719972 DBWKFQRDBSCPGM-QGZVFWFLSA-N 484.648 0.560 30 10 JCEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCC(=O)NC(C)(C)C)[C@@H]1CCS(=O)(=O)C1 1740615925 NSWVONRMHUDCPH-MRXNPFEDSA-N 464.592 0.446 30 10 JCEE C=CCNC(=O)Cn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CCC(NC(=O)C(C)C)CC1 1740957023 YVUVJUOEBOFADB-UHFFFAOYSA-N 478.561 0.964 30 10 JCEE Cc1nn(C)c(N2CCN(c3nnc(C4CCCC4)n3CCNS(C)(=O)=O)CC2)c1C#N 1742668904 GTNHNJVJXOROQK-UHFFFAOYSA-N 461.596 0.725 30 10 JCEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCCN1CCOCC1 1749066176 HLZGQVVLTLQJKY-SIKLNZKXSA-N 480.635 0.716 30 10 JCEE COCCN1CCN(c2nnc(-c3cccc(C#N)c3)n2CC2(CS(C)(=O)=O)CC2)CC1=O 1749878465 HYMXLWKFWPEMGE-UHFFFAOYSA-N 472.571 0.937 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2nccc(C(F)F)n2)CC1 1760262468 YSXZLIOGGFOFEH-MRXNPFEDSA-N 496.544 0.142 30 10 JCEE 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C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ccccc2OC)CC1 1740951887 PPLMPHQAXLCYCX-MRXNPFEDSA-N 477.591 0.526 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3cnn(C)c3)n2CC2CCN(CCN(C)C)CC2)CC1 1749009060 LSFIMBVJWYQKGB-UHFFFAOYSA-N 481.649 0.918 30 10 JCEE C=CCCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1749402138 KKAVFOIYLFNING-GOSISDBHSA-N 494.618 0.044 30 10 JCEE C=CCNC(=O)Cn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CCC(N(C)C(C)=O)CC1 1749657773 FMXDRGCNLXTCPP-UHFFFAOYSA-N 464.534 0.670 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1749670885 WIXHNUKKGPJAMA-QGZVFWFLSA-N 454.491 0.766 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2cc(OC)cc(OC)c2)nnc1N1CCS(=O)(=O)CC1 1749723815 BNTJTSKITDRSFE-UHFFFAOYSA-N 470.573 0.798 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](OC)C(C)C)CC1 1760269586 LYBMOHVMNDKVJW-RTBURBONSA-N 496.634 0.248 30 10 JCEE Cn1c(=O)nc(O)c2c1nc(NN=CC(Cl)=Cc1ccc([N+](=O)[O-])cc1)n2C[C@H](O)CO 2296580460 UVBNXCPWGFXOJA-ZDUSSCGKSA-N 463.838 0.775 30 10 JCEE C#Cc1cccc(-n2c(=C(C#N)C(=O)NCCN3CCOCC3)sc(=Cc3ccccc3)c2=O)c1 726579203 AIYQSBVOBQKPKG-UHFFFAOYSA-N 484.581 0.832 30 10 JCEE COc1ccc(-n2c(=C(C#N)C(=O)NC3CC3)sc(=Cc3cnn4ccccc34)c2=O)cn1 729672464 PNBCHQWLMODBOV-UHFFFAOYSA-N 458.503 0.732 30 10 JCEE C#CCN(c1nnc(COc2cccc(C)c2)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1286394022 GHDCBHAANJDMEV-KRWDZBQOSA-N 466.585 0.837 30 10 JCEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1ccc(O)cc1)[C@H]1CCS(=O)(=O)C1 1286397476 ZSUAGCZLQBXNCT-IRXDYDNUSA-N 464.569 0.561 30 10 JCEE C#CCN(CC#C)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1C[C@H](C)N1CCOCC1 1286400513 BAYJAUQSPVVLGV-IBGZPJMESA-N 470.599 0.989 30 10 JCEE C#CCN(CC#CC)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CCS(=O)(=O)N(C)C 1286426365 STMCFIZVFJWZJV-UHFFFAOYSA-N 467.555 0.546 30 10 JCEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](C(=O)NCCCC)C1 1286776130 FOTPDRWHVBKVTA-IRXDYDNUSA-N 454.597 0.930 30 10 JCEE C#CCN(c1nnc(Cc2cccnc2)n1CC1(S(C)(=O)=O)CC1)[C@@H]1CCS(=O)(=O)C1 1300499910 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C#CCN(c1nnc([C@@H]2COc3ccccc3O2)n1CC(=O)NCC(F)F)[C@@H]1CCS(=O)(=O)C1 1507633638 HUEZNCUSBFPVHJ-PBHICJAKSA-N 495.508 0.799 30 10 JCEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCOC[C@H]1OC 1507773884 YDZOARFHGMXANK-LXGFNABISA-N 467.592 0.655 30 10 JCEE C[C@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(N(C)C)CCSC1 1508420686 ANLHRGLFGWFZFX-GJYPPUQNSA-N 471.653 0.644 30 10 JCEE CNC(=O)[C@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2CC2(O)CCOCC2)CCO1 1517543822 HXHPTCJIGZQRIW-GOSISDBHSA-N 456.503 0.221 30 10 JCEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](C(=O)NCCOC)CC[C@@H]1C 1539123972 AXCGRJFYMQSFOU-FHWLQOOXSA-N 496.634 0.392 30 10 JCEE C#CCN(c1nnc([C@]2(OC(C)C)CCOC2)n1C[C@@]1(O)CCSC1)[C@@H]1CCS(=O)(=O)C1 1539206767 VWTVOBWRGSGUDT-QMMLZNLJSA-N 484.644 0.813 30 10 JCEE C#CCSCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 1539513883 NIEBHICCLVRIPE-ROUUACIJSA-N 459.620 0.729 30 10 JCEE C=CCNC(=O)Cn1c(N2CCS(=O)(=O)CC2)nnc1[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C1 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JCEE C=C(C)[C@@H]1OCC[C@H]1Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)NCC)CC1 1740752118 SPBJJMYVUBGTEA-ULQDDVLXSA-N 469.612 0.721 30 10 JCEE C=CCN(CC=C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1740932487 PAEDLTNMBXUIEN-IAGOWNOFSA-N 488.636 0.071 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1CC(=C)Br)[C@H]1CCS(=O)(=O)C1 1748821746 UTLCOQXFYGCGAG-AWEZNQCLSA-N 456.366 0.936 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[C@@H](OCC)C(C)C)CC1 1760262414 XIUWIZRJGATSLU-WOJBJXKFSA-N 482.651 0.817 30 10 JCEE C=CCSCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1760559156 JQTMWPNZEAXWHH-UHFFFAOYSA-N 463.608 0.607 30 10 JCEE C[C@@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2282329822 RTWUYWMGWGDLMT-YPMHNXCESA-N 480.318 0.939 30 10 JCEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2O)n1 2282837704 WSMXZWLHOHRIJT-HUUCEWRRSA-N 486.400 0.368 30 10 JCEE C#CCN(c1nnc(Cn2nc(C)cc2C)n1CC1(O)CCOCC1)[C@H]1CCS(=O)(=O)C1 1286393052 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C=CCNC(=O)Cn1c(-c2nn(CC)c(=O)c3ccccc23)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1690669163 WFUWHBULDNUPNW-HNNXBMFYSA-N 485.570 0.600 30 10 JCEE CN(CCNS(C)(=O)=O)c1nnc(-c2ccc(C#N)cc2)n1CC1(S(C)(=O)=O)CCC1 1696824476 AFHSMPJHLWDOJO-UHFFFAOYSA-N 466.589 0.769 30 10 JCEE C#CCN(c1nnc([C@H]2OCC[C@H]2COC)n1C[C@@]1(C)COCCO1)[C@@H]1CCS(=O)(=O)C1 1705572216 UMYYIOUPQFRYCJ-NYUBLWNDSA-N 468.576 0.434 30 10 JCEE C=CCS(=O)(=O)CCn1c(N2CC[C@@]3(CNC(=O)C3)C2)nnc1[C@]1(OCC)CCOC1 1705939104 SDOMYZLDOGTGSU-UXHICEINSA-N 453.565 0.247 30 10 JCEE C#CCN(c1nnc(-c2cccc([N+](=O)[O-])c2)n1C[C@@]1(C)CN(C)C1=O)[C@H]1CCS(=O)(=O)C1 1722360435 UIPMWEFQCXCSOZ-LAUBAEHRSA-N 472.527 0.958 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC1CCN(C(C)=O)CC1)[C@@H]1CCS(=O)(=O)C1 1722365378 DMYDENQKCIFOIK-MSOLQXFVSA-N 462.576 0.114 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1CCCN1CCCCC1=O)[C@H]1CCS(=O)(=O)C1 1722372329 UOWKCGIVVJQTBS-SFHVURJKSA-N 476.603 0.430 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCN2CCCCC2=O)CC1 1722444558 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Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NCC1(CO)CN(C(=O)OC(C)(C)C)C1 2267597608 RTQVMGCODRPDQC-UHFFFAOYSA-N 451.333 0.074 30 10 JCEE CC[C@@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]23[C@@H]14 8221362 OKIKYYZNNZCZRX-UWGUCYGSSA-N 478.538 0.529 30 10 JCEE biogenic,in-vitro COc1cc(OC)c([C@H]2c3c(nc(N4CCC(C(N)=O)CC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1OC 72443732 HTDSQTYLJJVKIB-CXAGYDPISA-N 482.497 0.721 30 10 JCEE C=CCN(C(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCS1(=O)=O)[C@@H]1CCS(=O)(=O)C1 1136358082 DIRFQABIHCDFAS-HUUCEWRRSA-N 450.579 0.612 30 10 JCEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2nccc(OCC)n2)CC1 1286342103 MCDHUNFISBUUQE-INIZCTEOSA-N 462.580 0.817 30 10 JCEE C#CCN(c1nnc(-c2cc(Br)c[nH]2)n1C[C@H]1CCC(=O)N1)[C@@H]1CCS(=O)(=O)C1 1286381781 HAFVZQDOAMUISP-ZIAGYGMSSA-N 481.376 0.941 30 10 JCEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ccc(N3CCOCC3)nc2)CC1 1286470168 UJUGYVGDSNASNZ-UHFFFAOYSA-N 452.563 0.451 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCCN(Cc2cnn(C)c2)CC1 1286820168 GIZKZBCOWLXNEF-IBGZPJMESA-N 463.608 0.829 30 10 JCEE C#CCN(c1nnc(-c2cccnc2)n1C[C@H]1CCCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1300488180 PFKAHNACKQOGMM-AEFFLSMTSA-N 463.585 0.792 30 10 JCEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)CC1 1302921594 LLMBZRAXFQFYAE-UHFFFAOYSA-N 450.586 0.627 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCNC(=O)c1cccc(O)c1 1358978918 XYVPRPYWCAJWIC-GOSISDBHSA-N 455.540 0.779 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCOC3)n2C[C@@H]2CCCS(=O)(=O)C2)CC1 1359044251 ANKJBNPZZQZFPI-HKUYNNGSSA-N 463.604 0.963 30 10 JCEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)OCC(C)C)CC1 1359334741 PILUOEJWPAJTRD-UHFFFAOYSA-N 482.607 0.916 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN(C(=O)OC)[C@@H](C)C1 1359336026 BPHPKPAGHJSMGP-ULQDDVLXSA-N 471.580 0.880 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCN(S(C)(=O)=O)C2)c1 1507551645 YHEJRRNOJVWVPL-PKOBYXMFSA-N 499.597 0.567 30 10 JCEE C#CCn1ccc(CN(CCOC)c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CCS(=O)(=O)C2)n1 1507715718 BUNVMWZGBODFPF-FUHWJXTLSA-N 475.575 0.147 30 10 JCEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](CN2CCOCC2)C1 1507751115 JWEQGGZIELTPNW-ZWKOTPCHSA-N 453.634 0.705 30 10 JCEE C#CCSCCn1c(N2CCN3C(=O)N(CC)C(=O)[C@@H]3C2)nnc1[C@@]1(OCC)CCOC1 1507758573 PQJQQUXRCXSJNR-HRAATJIYSA-N 462.576 0.769 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc(-c3cccn3C)n2C[C@]2(O)CCS(=O)(=O)C2)c1 1539040572 XNVKEYQBVGHRIW-HSZRJFAPSA-N 482.566 0.889 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(NS(C)(=O)=O)CC1 1539628173 OHBNOUTYIYGBSP-KYJSFNMBSA-N 452.581 0.728 30 10 JCEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccnc2OC)C1 1540892156 GQZJRVZUUOYHEQ-ROUUACIJSA-N 478.575 0.844 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2ccc(Cl)nc2)nnc1N1CCN(CC(=O)NCC)CC1 1540900321 RQENATHIDQWCTN-UHFFFAOYSA-N 482.010 0.852 30 10 JCEE CCCNC(=O)CCn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCO[C@H](C#N)C1 1547237201 DQVBCWGHJMNVPI-QGZVFWFLSA-N 475.575 0.840 30 10 JCEE C=C(Br)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@]2(CCOC2)C1 1589296077 NLSFQJJRJJGCMR-SWLSCSKDSA-N 450.359 0.793 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCCOC2)nnc1N1CCC(NS(C)(=O)=O)CC1 1595799017 VTKZWPCKJSLYEU-HNNXBMFYSA-N 461.610 0.291 30 10 JCEE C#CCN(c1nnc(C(=O)Nc2ccc(C)c(C)c2)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1689977785 CUCBWJATTWGLKV-SFHVURJKSA-N 493.611 0.819 30 10 JCEE C#CCN(c1nnc([C@]2(OCC)CCOC2)n1CCNC(=O)C(C)(C)C)[C@H]1CCS(=O)(=O)C1 1689982290 KJNLOQVKJUDVNF-JTSKRJEESA-N 481.619 0.719 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(CC)CC)n2CCC(=O)N2CCOCC2)CC1 1690136529 GVOLUPPDZSYOSR-UHFFFAOYSA-N 487.605 0.411 30 10 JCEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2cccc(S(=O)(=O)NC)c2)C1 1690696808 JGLLORDCKBBHNA-WMZOPIPTSA-N 460.560 0.967 30 10 JCEE C#CCN(c1nnc([C@H]2CCOC2)n1CCN1CCOCC1(C)C)[C@@H]1CCS(=O)(=O)C1 1705567450 WKLKEDQXQIBANE-ZWKOTPCHSA-N 451.593 0.520 30 10 JCEE C#CCN(CC#C)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1Cc1nnnn1CC1CC1 1705576705 PLSKATAKEXEZOW-UHFFFAOYSA-N 450.528 0.866 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCCN(Cc2cnn(C)c2)CC1 1705894699 HYNRIQKQHREJDI-UHFFFAOYSA-N 478.561 0.673 30 10 JCEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(O)(Cc2ccccc2F)CC1 1705897062 FNGIUIRKJBEVOT-INIZCTEOSA-N 494.593 0.904 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](OC)C2CC2)C1 1705924123 BFTIWGSRFNMZPC-FGTMMUONSA-N 455.581 0.817 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H](C)S[C@H](C)C1 1705930027 DAMZDCIVJRUSCJ-MJBXVCDLSA-N 451.640 0.819 30 10 JCEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ncn(-c2ccccc2)n1 1722297330 YYIPYRAJILCAOY-AEFFLSMTSA-N 470.559 0.698 30 10 JCEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCc2cc(OC)c(OC)cc2CC1 1722690563 LHPUCSZMDRCZAO-HNNXBMFYSA-N 492.602 0.813 30 10 JCEE CC1(C)CN(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@](F)(C#N)C2)CCO1 1724030671 FYRJSKUBZVQZMV-OXJNMPFZSA-N 485.586 0.164 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCN(CC)CC)CC1 1740695941 HTARLOAWURSJCJ-LJQANCHMSA-N 467.640 0.098 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CC[C@H](C(=O)NCC(F)(F)F)C1 1740986021 PYFQBUYVXOGIOY-ZDUSSCGKSA-N 480.513 0.522 30 10 JCEE CC(=O)N1CCCN(c2nnc(-c3cccc(C#N)c3)n2CCN2CCCS2(=O)=O)CC1 1741033652 CPCBNQUZVWDDPD-UHFFFAOYSA-N 457.560 0.911 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2COc3ccccc3O2)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1749668715 DDDRHRLTGUOYES-MAUKXSAKSA-N 476.559 0.611 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCCCC2)CC1 1760260943 DUAICJAURPPAKG-GOSISDBHSA-N 466.608 0.061 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2scnc2C)CC1 1760260947 DWLOHSSWDZOHSB-QGZVFWFLSA-N 479.632 0.374 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CC(F)(F)CO2)CC1 1760270840 BYNRJFHMTDLPBB-MRXNPFEDSA-N 450.490 0.791 30 10 JCEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(F)(F)F)CC1 1760281209 LUKGWHAUMTXSRR-HNNXBMFYSA-N 496.581 0.662 30 10 JCEE C=CCN(CCOC)c1nnc(-c2noc3c2COCC3)n1CCN1CCCS1(=O)=O 1760503318 FTCZAFVSVHWAHD-UHFFFAOYSA-N 452.537 0.680 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C[C@@H]2CCCO2)CC1 1760514938 OZMHMZJSISEXPR-KRWDZBQOSA-N 454.535 0.529 30 10 JCEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](CO)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 1866868993 XNIJZTCVNJGREC-MSOLQXFVSA-N 491.595 0.788 30 10 JCEE Cc1nc(S(=O)(=O)NOC2CN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)n1C 2267468253 UKOMLUIOVJMWPV-UHFFFAOYSA-N 472.373 0.857 30 10 JCEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)n1 2267541237 BBTMSVYDJOYEQU-CHWSQXEVSA-N 451.333 0.072 30 10 JCEE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]1CNC(=O)c1ncccc1B1OC(C)(C)C(C)(C)O1 2359280003 SYRYNJRFFRQPIH-UXLLHSPISA-N 463.340 0.452 30 10 JCEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)[C@@H](O)[C@H](O)[C@@H]1O 65748868 AKAOKCUSPLBNCM-KQWJERSKSA-N 473.478 0.187 30 10 JCEE in-vitro 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476.496 0.934 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC[C@H]1COCCN(C(=O)OC(C)(C)C)C1 2282173364 IGLCTMQNCGXDAT-CQSZACIVSA-N 465.360 0.728 30 10 JCEE N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)Cn2ncc3ccccc32)CC1 730636734 CTKSXOTYJKZKGH-UHFFFAOYSA-N 467.507 0.984 30 10 JCEE C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)cc1 834852713 AKAKSQDWNQULOS-QGZVFWFLSA-N 472.585 0.979 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC[C@H](N1CCOCC1)C(F)(F)F 1286277753 GZDZSRJTLQYZAV-KKUMJFAQSA-N 466.530 0.999 30 10 JCEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H]1CCCN1CCC)[C@H]1CCS(=O)(=O)C1 1286383008 CHMUQEKTJOZGCR-SQNIBIBYSA-N 486.664 0.389 30 10 JCEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(C)(C)N2C[C@H](C)O[C@@H](C)C2)CC1 1286473229 ZEZQQNAHFMVKPH-FHWLQOOXSA-N 481.667 0.531 30 10 JCEE C=CCCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(C)(C)O[C@@]2(CCOC2)C1 1286711347 KJJAGJNKROPNBA-AVRDEDQJSA-N 499.634 0.978 30 10 JCEE 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C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(N2CCCC2=O)CC1 1689930365 QGFFXYZGOAPKHI-GOSISDBHSA-N 464.592 0.616 30 10 JCEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C2CCOCC2)C[C@H]1C 1689932376 ZEOPLDAPEDRJTC-QUCCMNQESA-N 480.635 0.714 30 10 JCEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1C[C@@H](N2CCCN(C(C)=O)CC2)[C@H](C)C1 1690675084 PAHQIRAIPFDYHJ-UYAOXDASSA-N 486.621 0.082 30 10 JCEE C#CCN(c1nnc(Cn2nc(C)cc2C)n1CC(=O)NCC(F)F)[C@H]1CCS(=O)(=O)C1 1705568207 JGPGQGOMXPIZCT-HNNXBMFYSA-N 469.518 0.148 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3cnccn3)n2CCCN2CCN(CC)CC2)CC1 1705647324 FCCVBFGCIHARIV-UHFFFAOYSA-N 465.606 0.729 30 10 JCEE C=C(C)COCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1705737506 SWLQJOSCHWEUDB-LJQANCHMSA-N 480.635 0.517 30 10 JCEE C#CCn1ccc(CN(CCOC)c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(C)n(C)c2=O)n1 1722429905 UQUSDYXLBLQVQV-FQEVSTJZSA-N 478.557 0.767 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H]1CCSC1 1722727430 ILBBKILHANCFAC-LSDHHAIUSA-N 479.650 0.154 30 10 JCEE C#CCN1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CCS(=O)(=O)CC)CC1 1740697524 HTIGPBVNBNPRAT-UHFFFAOYSA-N 494.643 0.385 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2CCOCC2)CC1 1740702511 RAGHPBWCLIGPOR-OAHLLOKOSA-N 452.581 0.281 30 10 JCEE C=CCNC(=O)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCC[C@@H](NC(=O)CC)C1 1740958693 FUWPNFMVBCQVLP-MRXNPFEDSA-N 478.557 0.989 30 10 JCEE C=CCNC(=O)Cn1c(Cc2csc(C)n2)nnc1N1CCC[C@H](N2CCCS2(=O)=O)C1 1740962052 QRARIDIWZYPDMA-KRWDZBQOSA-N 479.632 0.940 30 10 JCEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1cccs1 1760235492 OMTMDMABRATCMT-HNNXBMFYSA-N 466.589 0.562 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCCCC2)CC1 1760260944 DUAICJAURPPAKG-SFHVURJKSA-N 466.608 0.061 30 10 JCEE Cc1cnn(C[C@H]2CN(c3nnc(-c4ccc(C#N)cc4)n3CCNS(C)(=O)=O)CCO2)c1 1762186007 AGMVMQRHJLJJOT-LJQANCHMSA-N 470.559 0.776 30 10 JCEE CN(C)C(=O)CN1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@H]2CCCN2CCCO)CC1 1766880016 IFFBBBVZUUDJPU-QFIPXVFZSA-N 480.617 0.874 30 10 JCEE Cn1cc(C(=O)N2C[C@@H](O)C[C@H](NC(=O)OC(C)(C)C)C2)nc1B1OC(C)(C)C(C)(C)O1 2267181278 QGXCNYYGCWDSAE-KBPBESRZSA-N 450.345 0.819 30 10 JCEE CC(C)(C)OC(=O)N[C@]1(C(=O)O)CCN(C(=O)c2n[nH]cc2B2OC(C)(C)C(C)(C)O2)C1 2267525023 YQEBMWFNKNMFHC-HXUWFJFHSA-N 450.301 0.903 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCOC1CN(C(=O)OC(C)(C)C)C1 2362309301 OBALUVGOXGTYEQ-UHFFFAOYSA-N 487.388 0.029 30 10 JCEE COc1cc(C=NNC(N)=S)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 254312998 WKXRPXJVBXDTPU-UHFFFAOYSA-N 474.547 0.513 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1Cc1ccc2c(c1)COC2)[C@@H]1CCS(=O)(=O)C1 1286384891 KOYBCWICHIPCGA-HNAYVOBHSA-N 493.611 0.594 30 10 JCEE C#CCN(c1nnc(CNC(=O)c2cccs2)n1C[C@@H]1CC[C@H](CO)O1)[C@@H]1CCS(=O)(=O)C1 1286392026 ACPHVZJHSMLVTH-IXDOHACOSA-N 493.611 0.436 30 10 JCEE C=CCC(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2CCOC[C@@H]2C1 1301151766 QUNFPDDUZXNFQW-ROUUACIJSA-N 468.624 0.734 30 10 JCEE C#CCN(c1nnc([C@H]2OCC[C@H]2COC)n1C[C@@H]1CCOC[C@H]1OC)[C@H]1CCS(=O)(=O)C1 1358967976 WVVFQSKFNOVWJE-FSGKZVOOSA-N 482.603 0.680 30 10 JCEE COCCN(C)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2ccccc2C#N)CC1 1504856965 FDOSGDFKDDGCFN-HXUWFJFHSA-N 487.630 0.957 30 10 JCEE C#CCN(c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@H](C)N(C)C)[C@@H]1CCS(=O)(=O)C1 1507625479 JSOXVOYXSBFIKF-FUHWJXTLSA-N 479.628 0.925 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C[C@H]2CN(C(C)C)CCO2)CC1 1508071814 MQJZWMJCKFUAQH-FQEVSTJZSA-N 488.637 0.048 30 10 JCEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(C[C@H](O)c2ccccc2)CC1 1508079654 BTDQXDVRCXYNJA-FQEVSTJZSA-N 450.547 0.836 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCOC2(CCOCC2)C1 1508131279 KWNNSYULRQRTHP-UHFFFAOYSA-N 476.559 0.912 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CCCOC2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1508143049 WKCLTKDHZZSNIW-MSOLQXFVSA-N 467.592 0.601 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N1CCN(CC)CC1 1539325461 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C#CCN(c1nnc(CNC(=O)c2cccs2)n1CCOCC)[C@@H]1CCS(=O)(=O)C1 1705568318 KWHYGHZAZBOUBV-OAHLLOKOSA-N 451.574 0.933 30 10 JCEE C#CCN(c1nnc(COCC)n1CCCN1C(=O)NC2(CCCC2)C1=O)[C@H]1CCS(=O)(=O)C1 1705571723 GRUXUIPCZVVPOG-KRWDZBQOSA-N 492.602 0.696 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnn(Cc2ccccc2)c1 1705582552 DFMRRLINRNGGIX-JOCHJYFZSA-N 493.593 0.977 30 10 JCEE C=CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@]2(CCS(=O)(=O)C2)C1 1705819899 WUBIYDZYVDDFIF-QFBILLFUSA-N 473.621 0.592 30 10 JCEE C=CCCOCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](C(=O)OC)C1 1705829893 FFKSISHKGRHWEH-IAGOWNOFSA-N 471.580 0.593 30 10 JCEE CCN(C)C(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(CCC#N)CC1CC1 1709905236 BNVHGRPICQJSCD-INIZCTEOSA-N 453.569 0.219 30 10 JCEE N#C[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2ccccc2F)CCO1 1712883913 CFFBLWYSAVNYSZ-CABCVRRESA-N 462.507 0.478 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H](C(C)C)N1CCCC1)[C@H]1CCS(=O)(=O)C1 1722365279 CWNLODZKLVCKIN-FHWLQOOXSA-N 462.620 0.976 30 10 JCEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCn2ccnc2C1 1722427231 RUWNFIWOQKQCAF-ZWKOTPCHSA-N 477.591 0.156 30 10 JCEE C=CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCS(=O)(=O)C1 1722680851 BLNYQWCEVJTEMG-IRXDYDNUSA-N 491.636 0.075 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CC2(S(C)(=O)=O)CCCC2)CC1 1740700576 CSNSJWHWRLAQCB-UHFFFAOYSA-N 490.630 0.837 30 10 JCEE C#CCN(Cc1ccc(F)cc1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CC1 1748945316 QJKCJLOBRUULPU-SFHVURJKSA-N 463.535 0.915 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ncccc2N(C)C)CC1 1749004497 KGHAKTMQHZOUIJ-MRXNPFEDSA-N 488.618 0.363 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3ccc4c(c3)OCO4)n2CCCNS(C)(=O)=O)CC1 1749010891 RTDQGPUNWQPNJI-UHFFFAOYSA-N 488.570 0.579 30 10 JCEE C=CCn1c(-c2csc(N3CCOCC3)n2)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1749633483 BIFUVMHZDATFOM-CQSZACIVSA-N 453.594 0.942 30 10 JCEE C#CCN(c1nnc(-c2cnn(C)c2)n1CC1(C(=O)NCC)CCC1)[C@@H]1CCS(=O)(=O)C1 1760189491 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Cc1cc(C(=O)NC[C@H]2[C@@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)oc1B1OC(C)(C)C(C)(C)O1 2359268112 UZIZOELWEHJXLU-OFQRWUPVSA-N 466.340 0.958 30 10 JCEE C/C(=N\Nc1nc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n[nH]1)c1ccc2c(c1)OCO2 21079464 PJDXXESDXOACKE-LSFURLLWSA-N 469.487 0.805 30 10 JCEE C#CCN(c1nnc([C@H]2CCCOC2)n1CCN1CCN(C)C(C)(C)C1)[C@@H]1CCS(=O)(=O)C1 1286393133 KEQHLMFFFKDXBK-VQTJNVASSA-N 478.663 0.825 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@](C)(O)C(C)C)CC1 1286487311 ULGPSPMBXDSECG-MGPUTAFESA-N 454.597 0.261 30 10 JCEE Cc1cnn(CCn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N(CCC#N)CC2CC2)c1 1290286355 GDSQOHJKSIKAGT-SFHVURJKSA-N 462.580 0.946 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2COCCN2C(=O)OC(C)(C)C)nnc1N1CC[C@@]2(CCC(=O)N2)C1 1301502809 PPVDJRQIPYAXGD-HJPURHCSSA-N 489.577 0.748 30 10 JCEE CS(=O)(=O)NCCn1c(COc2ccc(C#N)cc2)nnc1N1CCN(CC2CC2)CC1 1316361024 AMQQUYNVPVUCIO-UHFFFAOYSA-N 459.576 0.810 30 10 JCEE C=C(C)COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C2CCOCC2)CC1 1359133031 KHWPDHSFSJIXSN-FQEVSTJZSA-N 498.650 0.505 30 10 JCEE C=C1CN(C(=O)[C@@H](CCSC)NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C1 1453265174 VVKRWMSVASUVLY-GOSISDBHSA-N 453.586 0.957 30 10 JCEE C#CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C)CCCC1)[C@H]1CCS(=O)(=O)C1 1507633792 HVXOJHHDZTVAIH-ROUUACIJSA-N 499.659 0.818 30 10 JCEE COc1ccc(-c2nnc(N3CCO[C@@H](C#N)C3)n2CCC(=O)N2CCOCC2)cc1OC 1518164176 FHIISQYPYHOVNN-KRWDZBQOSA-N 456.503 0.940 30 10 JCEE C#CCN(c1nnc([C@@H](C)OCCOC)n1CC1CCS(=O)(=O)CC1)[C@H]1CCS(=O)(=O)C1 1539206405 ONZLBZZWAQLWBR-AEFFLSMTSA-N 488.632 0.454 30 10 JCEE C#CCN(c1nnc([C@@H]2CCOC2)n1Cc1cccc(OCC(N)=O)c1)[C@H]1CCS(=O)(=O)C1 1539223108 ZDWBWEFHMTWLEI-MSOLQXFVSA-N 473.555 0.321 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3ccc(C#N)cc3)n2CCNS(C)(=O)=O)CC1 1539470702 WIXJUJZXCKKPBV-UHFFFAOYSA-N 455.544 0.332 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1Cc1ccc(OC)c(O)c1)[C@H]1CCS(=O)(=O)C1 1588053859 IOJWVVOFPZBLTQ-HOTGVXAUSA-N 459.528 0.618 30 10 JCEE 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481.623 0.961 30 10 JCEE C=CCCOCCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1540020930 XPILVNAJCQEXKB-UHFFFAOYSA-N 496.572 0.789 30 10 JCEE C=CCS(=O)(=O)CCn1c(CC2CC2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1540906839 DCQUMEXENDZUQH-UHFFFAOYSA-N 450.609 0.576 30 10 JCEE COCCNC(=O)[C@@H]1CN(S(=O)(=O)N(C)C)CCN1c1ccc(C#N)c(C(F)(F)F)c1 1548368114 UKQFJDFJOGEJCO-INIZCTEOSA-N 463.482 0.637 30 10 JCEE C#CCN(c1nnc([C@@H]2CCCCO2)n1CC1(O)CCS(=O)(=O)CC1)[C@@H]1CCS(=O)(=O)C1 1588055135 SDGFLIZTIDMMPH-SJORKVTESA-N 486.616 0.086 30 10 JCEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1ccccc1CN1CC[C@@H](O)C1 1588181495 VFIGJMICBIVUSK-DENIHFKCSA-N 484.626 0.966 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(Cc3ccccn3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1588954502 HZJPNYKVNKHZOR-HXUWFJFHSA-N 485.614 0.654 30 10 JCEE C=CCOC[C@H](NC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C(C)C)cc1)C(=O)OC 1639558511 JUHYLAOONMAKMV-NZSAHSFTSA-N 454.545 0.794 30 10 JCEE C[C@H](C(=O)N1CCCC1)N1CCN(C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1 1672352327 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30 10 JCEE C=CCNC(=O)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCN(CCOC)CC1 1749666397 LJFSMUDBULHDQV-UHFFFAOYSA-N 466.546 0.263 30 10 JCEE C=CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1749755495 HSZIBGLENMKHAP-IRXDYDNUSA-N 469.633 0.927 30 10 JCEE CN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nn1C 2255754460 ZXWRFZOPBWUNNO-UHFFFAOYSA-N 456.374 0.959 30 10 JCEE CC(C)(C)OC(=O)N1CCO[C@@H]2[C@@H](C(=O)N=c3nc(B4OC(C)(C)C(C)(C)O4)[nH]s3)[C@@H]21 2256665940 PDNGJGCQAZJHGC-SDDRHHMPSA-N 452.342 0.832 30 10 JCEE O=C(NCCN1CCOCC1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N/C(=N\c3ccc(Cl)cc3)S[C@@H]21 20504125 GTGPIYPPDWOZPZ-FLXSYLCISA-N 454.980 0.591 30 10 JCEE COCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2N2CCN(CCO)CC2)SC1=S 33389606 LNBIJOFIPOVGSR-SFQUDFHCSA-N 477.612 0.527 30 10 JCEE C#CCN(C(=O)c1cc(S(=O)(=O)NCCOC)ccc1Br)[C@H]1CCS(=O)(=O)C1 729331830 QIYVKCVAIWPUFY-ZDUSSCGKSA-N 493.401 0.636 30 10 JCEE C#CCN(c1nnc(CNC(=O)c2cccs2)n1CCNC(=O)C(C)C)[C@@H]1CCS(=O)(=O)C1 1286395044 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C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCC[C@H](CN2CCOCC2)C1 1301578499 CISFHFRLLIIBNS-GOSISDBHSA-N 463.608 0.828 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2COCCN2C(=O)OC(C)(C)C)n1CCS(=O)(=O)NC 1358979144 DGYMIVWPZYKCGE-MRXNPFEDSA-N 466.564 0.209 30 10 JCEE C#CCN(CC)c1nnc(-c2csc(N3CCOCC3)n2)n1CCC(=O)N1CCOCC1 1359007115 VULZHPANLJNQPX-UHFFFAOYSA-N 459.576 0.947 30 10 JCEE C=C(C)COCCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1359126062 DFUGPPDGJQHNPK-UHFFFAOYSA-N 461.567 0.280 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(NC(=O)C(C)C)CC1 1359332714 FGTAYCHWLINZMD-MRXNPFEDSA-N 487.648 0.522 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(c2cnn(C)c2)CC1 1359333021 MMATWTINYWPKEC-QGZVFWFLSA-N 482.632 0.899 30 10 JCEE C=CCOC[C@@H](NC(=O)c1cc(I)ccc1-n1cnnn1)C(=O)OC 1448499403 WKWQDRJBTQMNON-GFCCVEGCSA-N 457.228 0.741 30 10 JCEE C=CCN1CC[C@H](N(C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O 1473426743 IUQDNYIPBUVIDL-LPHOPBHVSA-N 450.561 0.753 30 10 JCEE 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C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@H]1CCCCN1CC)[C@@H]1CCS(=O)(=O)C1 1358955111 DSZUSTHFWFATON-ZWKOTPCHSA-N 450.609 0.917 30 10 JCEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@]2(CCS(=O)(=O)C2)C1 1359049772 VYCLNACERFTAGV-PBHICJAKSA-N 461.635 0.270 30 10 JCEE C=CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC([C@]2(C)NC(=O)NC2=O)CC1 1359342735 DNNFEFHOGUVOSE-XOBRGWDASA-N 482.632 0.914 30 10 JCEE C#CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C[C@@H]2CCCO2)CC1 1507564469 PWNNOVZFCDUNBP-VQTJNVASSA-N 480.635 0.716 30 10 JCEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1nncn1-c1ccccc1 1507711545 WRYJYGZIIFLOPX-KRWDZBQOSA-N 455.544 0.895 30 10 JCEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCN2C[C@H](C)O[C@H](C)C2)CC1 1507720666 FIYGLKXUJCYKLO-OTWHNJEPSA-N 467.640 0.143 30 10 JCEE C#CCN1CCN(c2nnc(CNC(=O)c3cccs3)n2C[C@@H]2CCCN2CCCO)CC1 1507726629 JQHGQQKJAWPBMY-IBGZPJMESA-N 471.631 0.872 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCOCC2(C)C)CC1 1507739467 QDQFZIHHVUPSLM-LJQANCHMSA-N 492.646 0.257 30 10 JCEE C=CCS(=O)(=O)CCn1c(Cc2ccncc2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1508144734 SZIQGHPMGWWIPI-QGZVFWFLSA-N 453.590 0.878 30 10 JCEE C#C[C@@H](C)N(C)c1nnc(-c2csc(N3CCOCC3)n2)n1CCNC(=O)c1cc[nH]n1 1539002005 NVKAVOKGMGHEBZ-CQSZACIVSA-N 455.548 0.849 30 10 JCEE C#CCN(c1nnc(-c2cnccn2)n1C[C@H]1CCCN(C(C)=O)C1)[C@@H]1CCS(=O)(=O)C1 1539215535 DYDGWCYAGNPNRT-ZWKOTPCHSA-N 457.560 0.620 30 10 JCEE C#CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1CCCCC1)[C@H]1CCS(=O)(=O)C1 1539218966 GGGTUQZJLNXJPO-OALUTQOASA-N 499.659 0.818 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(Cc3csc(C)n3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1539484367 MPBDDYDFVDHEHY-OAQYLSRUSA-N 492.627 0.149 30 10 JCEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCC(O)CC1 1539557771 ZMRGPPFAAXBDDD-DENIHFKCSA-N 480.635 0.450 30 10 JCEE C=C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cccc(OCC(N)=O)c2)CC1 1539847568 HRGCXMHDCYCRNW-IBGZPJMESA-N 490.586 0.680 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H](C)N2CCN(CC)CC2)C1 1540892386 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C#CCN(CC)c1nnc([C@H](C)NS(C)(=O)=O)n1Cc1cccc(S(=O)(=O)NC)c1 1690059827 YTGPMURCCKNTIE-AWEZNQCLSA-N 454.578 0.304 30 10 JCEE C#CCn1ccc(CN(CCOC)c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(O)CCCC2)n1 1690109342 OHBOYOHMLRCVCO-SFHVURJKSA-N 476.603 0.968 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2ccc3c(c2)OCO3)nnc1N1CC[C@H](S(C)(=O)=O)C1 1690720673 PQWWLMZJUJIVLR-HNNXBMFYSA-N 468.557 0.898 30 10 JCEE C#CCN(c1nnc(Cc2ccncc2)n1C[C@@H](C)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1705570080 MGRRQKNAEUBKBI-QUCCMNQESA-N 458.588 0.611 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)C(=O)NCC 1705598657 OCGMOMQVURRTLR-QGZVFWFLSA-N 464.592 0.236 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN(C)CC(F)(F)F)CC1 1705645251 PAZQEMKGEIYAMK-AWEZNQCLSA-N 493.556 0.348 30 10 JCEE C=C(Br)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C)[C@@H](O)C1 1705688362 QLFNUZRWRHDKNM-KWCYVHTRSA-N 464.386 0.727 30 10 JCEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1722459708 PMFWBQOGYVBIBS-SJORKVTESA-N 467.617 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CN(C(=O)OC(C)(C)C)C1(C(N)=O)CN(C(=O)c2c(B3OC(C)(C)C(C)(C)O3)ncn2C)C1 2362453055 SMXCLDCRQJUWGW-UHFFFAOYSA-N 463.344 0.266 30 10 JCEE C#CCNC(=O)CN1CCCN(C(=O)[C@]2(C)C[C@H](O)CN2C(=O)OCc2ccccc2)CC1 1136632622 DZYILZVKXNNYTM-RDPSFJRHSA-N 456.543 0.432 30 10 JCEE C=CCNC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)c1 1211208984 ILCSGZKLKGDPGI-GOSISDBHSA-N 457.574 0.418 30 10 JCEE C#CCN1CCN(c2nnc(C(=O)Nc3ccc(C)c(C)c3)n2CCNS(=O)(=O)CC)CC1 1286469154 ATWWCJLVFCVCGT-UHFFFAOYSA-N 473.603 0.842 30 10 JCEE C#CCN1CCN(c2nnc(-c3nnc(O)c4ccccc34)n2CC(=O)NCC(F)F)CC1 1286478483 CEBDZSPIYQDTSF-UHFFFAOYSA-N 456.457 0.730 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCS(=O)(=O)C2(CCCCC2)C1 1286781046 NRXONNZOOLJVJG-UHFFFAOYSA-N 452.581 0.656 30 10 JCEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(CCOC)CC1)[C@@H]1CCS(=O)(=O)C1 1300497154 XQIBTJHZZNMAJH-DLBZAZTESA-N 470.617 0.624 30 10 JCEE C#CCN(c1nnc(C(=O)Nc2ccccn2)n1C[C@H]1CCCOC1)[C@@H]1CCS(=O)(=O)C1 1358955359 KMDAWINRWHLEJB-IAGOWNOFSA-N 458.544 0.979 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCO[C@@H](C)C2)CC1 1359045400 GAOIATXKITXZQJ-YQVWRLOYSA-N 463.604 0.961 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(CNC(=O)c3cccs3)n2C[C@@]2(O)CCO[C@@H]2C)CC1 1359046917 KSDSUGWYXFTBIL-MWTRTKDXSA-N 486.598 0.775 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1cccc(OC)c1 1507536147 AXHVYJMIGPEKJN-QFBILLFUSA-N 490.586 0.508 30 10 JCEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(CC(=O)N(C)C)CC1 1507588152 GOCAMWDFIFTKSO-SFHVURJKSA-N 466.608 0.719 30 10 JCEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCN2CCC(C)CC2)CC1 1539430969 NWWWXMDYQRYRQT-LJQANCHMSA-N 451.641 0.766 30 10 JCEE C#CCN(c1nnc(-c2cccnc2)n1CC(=O)NCc1ccco1)[C@H]1CCS(=O)(=O)C1 1588045071 GQMJGXWJFFUZQP-KRWDZBQOSA-N 454.512 0.876 30 10 JCEE C#CCN(c1nnc([C@H]2CCCCO2)n1CCCN1CCOC1=O)[C@@H]1CCS(=O)(=O)C1 1588055358 VPJCTPILALASLE-IAGOWNOFSA-N 451.549 0.989 30 10 JCEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](N2CCCC2=O)C1 1588984921 MBGDCTNQJLRYCP-HOTGVXAUSA-N 454.622 0.846 30 10 JCEE C=CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1595883750 AMGIULZZXTXPPB-OAHLLOKOSA-N 482.632 0.027 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(CNC(=O)c3cccs3)n2CC(=O)N2CCOCC2)CC1 1690152348 IHYHMGYKUDJFGX-UHFFFAOYSA-N 499.597 0.094 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1CCN(c2nccnc2C#N)C[C@@H]1C 1690670614 FUKQINQVKFECNY-DLBZAZTESA-N 451.535 0.851 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](OC)C(C)(C)C1 1690724552 RPEXLUAMHPOFMO-CVEARBPZSA-N 491.636 0.073 30 10 JCEE Cc1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC[C@@](C)(C#N)C2)c(=O)n1C 1693099481 HBPNSDOJNQOLDV-AVRDEDQJSA-N 489.602 0.797 30 10 JCEE CCCNC(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(c2cc(C#N)ccn2)CC1 1695428900 AYQZTXMMTXRVOM-UHFFFAOYSA-N 465.562 0.910 30 10 JCEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN1CCCCCC1)[C@@H]1CCS(=O)(=O)C1 1705560224 IPUDTTSUEHMEEJ-QZTJIDSGSA-N 486.664 0.391 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1C[C@@H]2CCC(=O)N[C@H]2C1 1705930067 DQNRCHVMHAZKEY-GJZGRUSLSA-N 459.532 0.241 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCC(N(C)C(C)=O)CC1 1705930869 XUWDZJIAJLEFIV-UHFFFAOYSA-N 475.575 0.973 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCN(C)C2)c1 1722304583 ABRDOIAKJWFAEK-ZHRRBRCNSA-N 489.602 0.011 30 10 JCEE C#CCCCCn1c(CN2CCCC2=O)nnc1N1CCN(S(=O)(=O)Cc2ccon2)CC1 1722318149 MOCLABJCNOIWLH-UHFFFAOYSA-N 475.575 0.844 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(c2nc(C)cc(OC)n2)CC1 1722692576 RVWXMTLUODCROQ-UHFFFAOYSA-N 457.539 0.152 30 10 JCEE C=CCNC(=O)Cn1c(C2CCN(c3ncccn3)CC2)nnc1N1C[C@H](C)O[C@H](COC)C1 1740960752 ZSAZKJSJRJQYLI-HKUYNNGSSA-N 470.578 0.994 30 10 JCEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCC(=O)NC(C)(C)C)[C@H]1CCS(=O)(=O)C1 1748814803 JEHMZVVZFKZIFI-LSDHHAIUSA-N 450.565 0.161 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C2CCOCC2)C[C@H]1C 1749651064 MWQKJEIHIWDNDO-QGZVFWFLSA-N 468.562 0.917 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1C[C@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 1760514973 QDONDTSZQNJSNS-HKUYNNGSSA-N 495.588 0.216 30 10 JCEE CCCC(O)(CCC)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1763899056 GTRBAVPXYAMMGJ-SJORKVTESA-N 470.596 0.671 30 10 JCEE CNC(=O)[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2CC2(S(C)(=O)=O)CCC2)CCO1 1767711613 AHXYXYCQTCSLGW-QGZVFWFLSA-N 458.544 0.735 30 10 JCEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)C4CC4)C3)CC2)CC1 1889853661 PYDJKPAUIBLTKU-FQEVSTJZSA-N 466.648 0.449 30 10 JCEE Cn1ncc(C(=O)NCCC2(O)CN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2267009424 OBMWGWUDPSOHCU-UHFFFAOYSA-N 450.345 0.821 30 10 JCEE Cc1nn(C)c(C(=O)NCC2(CO)CN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2281984193 BCCFSINIJRTWQS-UHFFFAOYSA-N 464.372 0.987 30 10 JCEE CC1(C)OB(c2cc(C(=O)NC3(C(N)=O)CCN(Cc4ccccc4)CC3)[nH]n2)OC1(C)C 2281992489 OJCVGCHSFYDCOI-UHFFFAOYSA-N 453.352 0.959 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CC2(CCN(C(=O)OC(C)(C)C)C2)C1 2282838634 RSWCYQQXWPNONG-UHFFFAOYSA-N 483.400 0.746 30 10 JCEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCOC1CCOCC1 1286296498 PQEFLCFYKSVCQN-SJLPKXTDSA-N 455.581 0.655 30 10 JCEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1C[C@H](C)[C@H](N2CCCN(C(C)=O)CC2)C1 1286787385 UMDQUAHRLCQDGC-FXAWDEMLSA-N 467.578 0.416 30 10 JCEE C=CCO[C@H]1CCN(c2nnc(-c3nn(C)c(=O)c4ccccc34)n2CCS(=O)(=O)NC)C1 1286807488 CGEQMJHJENKGTF-HNNXBMFYSA-N 473.559 0.523 30 10 JCEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCc2sccc2C1 1300466054 TWCFZRNLSBIEER-KRWDZBQOSA-N 464.617 0.800 30 10 JCEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCO[C@@H](C)C1)[C@@H]1CCS(=O)(=O)C1 1300495565 IMMJQPYLXKIZGT-BSDSXHPESA-N 470.617 0.622 30 10 JCEE C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)[C@H]2OCC(=O)N(C)[C@@H]2c2cccnc2)c1 1356457716 HYOCMPIOSPUYQP-RPWUZVMVSA-N 462.506 0.853 30 10 JCEE C#CCN(c1nnc(C(=O)N2CCCC2)n1Cc1ccc(N(C)C)nc1)[C@@H]1CCS(=O)(=O)C1 1358955980 XZJCGRGGTPCAMF-GOSISDBHSA-N 471.587 0.650 30 10 JCEE C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC2(CCOCC2)C1 1507564541 RVCBKTJEDRTCKL-SFHVURJKSA-N 467.592 0.800 30 10 JCEE C=CCC(C)(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1507916005 INCCTFSXFOLZFU-JKSUJKDBSA-N 475.637 0.837 30 10 JCEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2cccc(F)c2)C(=O)C1 1508059146 MQYVLNFSDWYMHR-KRWDZBQOSA-N 464.523 0.789 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCC[C@H]2C)CC1 1539452052 JMPSVUMHPHPWCM-QYZOEREBSA-N 450.609 0.802 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCCO3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1539482860 XPQBCWGMMLCCGR-DYESRHJHSA-N 465.576 0.035 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1539631683 MUPBQHCSMZAEFX-XDNAFOTISA-N 487.648 0.679 30 10 JCEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(c3cc(C#N)ccn3)CC2)n1CC1(N(C)C)CCC1 1541941018 CPVCHTYTYRFMKS-QGZVFWFLSA-N 487.634 0.966 30 10 JCEE C#CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@H]2C1 1587766881 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C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](c2ccco2)C1 1705930413 MQZPRODAZBLSJW-ZBFHGGJFSA-N 473.577 0.660 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCO[C@@H]1C(C)C)[C@@H]1CCS(=O)(=O)C1 1722362490 BEQMTMVXVHLDLU-WNRNVDISSA-N 487.648 0.576 30 10 JCEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCN1CCCCC1)[C@@H]1CCS(=O)(=O)C1 1722364294 KQALNSMBHKTESY-DLBZAZTESA-N 472.637 0.001 30 10 JCEE C#CCN1CCN(c2nnc(-c3cc(OC)cc(OC)c3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1722434338 PONLBOPZDYJDKI-QFIPXVFZSA-N 475.571 0.267 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CSCCS2)CC1 1722437188 LBNNTQCXGXABKN-DLBZAZTESA-N 486.689 0.215 30 10 JCEE C#CCN1CCN(c2nnc([C@@H]3COCCN3C(=O)OC(C)(C)C)n2C[C@]2(C)CN(C)C2=O)CC1 1722438549 YQRQMNOLPYQQSD-UUOWRZLLSA-N 487.605 0.820 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NC2CC2)CC1 1722493054 WFEDEAKSRBCBOB-HLIPFELVSA-N 495.650 0.270 30 10 JCEE C=C(C)COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 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C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1C[C@@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1 1740958829 VTZNTGIKCRAJRS-NRSPTQNISA-N 473.622 0.853 30 10 JCEE C#CCN(c1nnc([C@@H]2CCCCO2)n1CCN1CCOC[C@@H]1C)[C@@H]1CCS(=O)(=O)C1 1748815726 SYVUUHQPTZBXHQ-OTWHNJEPSA-N 451.593 0.867 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N(C)C(=O)OC(C)(C)C 1748858530 PEUONOAXDFRIRM-MSOLQXFVSA-N 494.618 0.939 30 10 JCEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)N1CCOCC1 1748929159 FGEBYWKBCQFNKC-QGZVFWFLSA-N 454.597 0.181 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCCN(C(=O)c2ccsc2)CC1 1749670350 QJDVYLUBCJIUHM-MRXNPFEDSA-N 457.560 0.945 30 10 JCEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C(=O)NCCCC)CC1 1760510129 HMKHPVRFQXHQIO-KRWDZBQOSA-N 454.597 0.930 30 10 JCEE C=CCNC(=O)Cn1c(-c2cc(Br)cn2C)nnc1N(C)CC(=O)N1CCOCC1 1760514870 HUDSGSFIUYJNGN-UHFFFAOYSA-N 480.367 0.643 30 10 JCEE C=CCNC(=O)Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCNC(=O)[C@@H]1CC 1760517402 LFJWBRMOQRSPBJ-KRWDZBQOSA-N 475.575 0.212 30 10 JCEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc([N+](=O)[O-])c1 1865728379 FQFMZZBHSROBTG-OAHLLOKOSA-N 453.455 0.887 30 10 JCEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1CCO 1870429952 WDZWKEVGRDLFIY-UHFFFAOYSA-N 467.530 0.509 30 10 JCEE CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H](C(=O)N=c2nc(B3OC(C)(C)C(C)(C)O3)[nH]s2)C1 2256635358 IPSDMFVGGJQEFK-VXGBXAGGSA-N 454.358 0.816 30 10 JCEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N1C[C@@H](O)C[C@H](NC(=O)OC(C)(C)C)C1 2267497846 PXFSFOBCJRGVNU-KBPBESRZSA-N 450.345 0.819 30 10 JCEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC[C@]2(C)CN(C(=O)OC(C)(C)C)CCO2)n1 2282617185 IHLYJSNAVMQAPW-OAQYLSRUSA-N 465.360 0.870 30 10 JCEE Cn1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)NCC1(C(N)=O)CN(C(=O)OC(C)(C)C)C1 2282654578 KZALAQXKZCZJCJ-UHFFFAOYSA-N 462.356 0.777 30 10 JCEE CN(C(=O)OC(C)(C)C)C1(C(N)=O)CN(C(=O)c2ncccc2B2OC(C)(C)C(C)(C)O2)C1 2282669783 XIFCXJPOSQCZIS-UHFFFAOYSA-N 460.340 0.928 30 10 JCEE 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1507845053 VZTXRLJUOUGZPI-WOJBJXKFSA-N 498.650 0.362 30 10 JCEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(c2cnn(CC)c2)CC1 1508076452 TYFBKUHIZCZBQS-OAHLLOKOSA-N 464.596 0.791 30 10 JCEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCCN(CC(=O)N2CCCC2)CC1 1508080559 PRGJWQPKMRXNJG-UHFFFAOYSA-N 455.567 0.115 30 10 JCEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1ccc(C)c(F)c1 1539015117 OHCFZOSICHFFTI-VQIMIIECSA-N 492.577 0.946 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCCN1CCC(C)CC1)[C@H]1CCS(=O)(=O)C1 1539219281 BRCMJKHMFKXSGA-OALUTQOASA-N 462.620 0.978 30 10 JCEE C=CCCCCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1594645408 MBEMCFNCDZAJGV-UHFFFAOYSA-N 459.595 0.738 30 10 JCEE C#C[C@H]1COCCN1CC(=O)N(CCCOC)c1c(O)nc(=O)n(Cc2ccccc2)c1N 1653851912 LDUUCJGYKBOWQX-SFHVURJKSA-N 455.515 0.283 30 10 JCEE C#CCN(CC#C)c1nnc(-c2nnc(O)c3ccccc23)n1CCCNS(=O)(=O)CC 1690015398 LCMXQJDLZQJKHZ-UHFFFAOYSA-N 453.528 0.996 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC[C@H]2CCCCO2)CC1 1690124314 ISSPBFFOGODBBR-WOJBJXKFSA-N 480.635 0.716 30 10 JCEE C=CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@]2(CCS(=O)(=O)C2)C1 1690733739 LXKWJVUZUSXRTH-RHSMWYFYSA-N 463.651 0.823 30 10 JCEE C#CCN1CCN(c2nnc(CNC(=O)c3cccs3)n2CC(=O)NCC(F)(F)F)CC1 1705642251 MYRYODCLPZIPFG-UHFFFAOYSA-N 469.493 0.703 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(CC2CCOCC2)CC1 1705929096 ZTKPFPLTKUHNNA-UHFFFAOYSA-N 480.635 0.664 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C(CC)CC)N(C)C)CC1 1722438109 SZEOFZZZVPRSFR-LEWJYISDSA-N 495.694 0.733 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C(C)C)C1 1722727525 JCSZIZHVRMPMSX-SJORKVTESA-N 491.636 0.073 30 10 JCEE C#CCN(C)c1nnc(-c2csc(N3CCOCC3)n2)n1CCCN(CC)S(C)(=O)=O 1740607125 FFSJKEZADXCSON-UHFFFAOYSA-N 467.621 0.979 30 10 JCEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1cccc(CS(C)(=O)=O)c1 1740645363 DKIIXVYXDPJIOJ-QGZVFWFLSA-N 477.612 0.944 30 10 JCEE C#CCN(c1nnc(Cc2ccsc2)n1CC(=O)NCC(F)F)[C@H]1CCS(=O)(=O)C1 1748819702 RZCUXUFWMZLDLL-AWEZNQCLSA-N 457.528 0.938 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCCS(=O)(=O)C2)CC1 1749010450 RXTBUZGCLNZSEU-WBVHZDCISA-N 462.576 0.020 30 10 JCEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(=O)NCC(F)(F)F)C1 1760155004 NQZBGVXRHGCCBE-CABCVRRESA-N 492.524 0.529 30 10 JCEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCN1CCN(C)C(C)(C)C1)[C@H]1CCS(=O)(=O)C1 1760188696 LUJNEJXWTIFGHG-IBGZPJMESA-N 474.635 0.331 30 10 JCEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC1(O)CCN(C(C)C)CC1)[C@@H]1CCS(=O)(=O)C1 1760188960 RRPPGIJJUYAGIT-QZTJIDSGSA-N 478.619 0.091 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(OC[C@@H]2CCOC2)CC1 1760521765 CLGIWMPNEFJVEB-IAGOWNOFSA-N 467.592 0.504 30 10 JCEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(C(=O)O)cc1 1865728467 GKCURLYFVJSYFH-OAHLLOKOSA-N 452.467 0.677 30 10 JCEE CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCC(=O)ON1C(=O)CCC1=O 2049382343 HICTXWSDWDFUKW-UHFFFAOYSA-N 492.522 0.201 30 10 JCEE C=CC1(NS(=O)(=O)c2c(B3OC(C)(C)C(C)(C)O3)nnn2C)CN(C(=O)OC(C)(C)C)C1 2267345784 RWLZCXCPOBOOBE-UHFFFAOYSA-N 469.373 0.568 30 10 JCEE C[C@H]1C[C@H](NC(=O)C(F)(F)F)CN(S(=O)(=O)c2c(B3OC(C)(C)C(C)(C)O3)cnn2C)C1 2282330063 VBYAZLDTXGAAHN-RYUDHWBXSA-N 480.318 0.797 30 10 JCEE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@@H]1C(=O)NCc1ccccc1B1OC(C)(C)C(C)(C)O1 2284117253 DNEQOSGZWWMTNJ-KSZLIROESA-N 462.352 0.943 30 10 JCEE COC(=O)[C@@H]1O[C@H](Oc2c(Br)cc(C#N)cc2Br)[C@H](O)[C@H](O)[C@@H]1O 108474096 KVJLEHVJCIGXOK-VBZNALHCSA-N 467.066 0.443 30 10 JCEE C#CCN(c1nnc(-c2cnn(C)c2)n1CC1(S(C)(=O)=O)CCC1)[C@H]1CCS(=O)(=O)C1 1286389708 PCPSFPFZHVVJQT-INIZCTEOSA-N 466.589 0.273 30 10 JCEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC1(O)CC(OCC)C1)[C@@H]1CCS(=O)(=O)C1 1300478784 BFQBYADYPBZGQC-ZGGTZUKQSA-N 465.576 0.071 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(CC(C)C)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CC1 1300726571 PSXGYEPLGNIXKM-UHFFFAOYSA-N 479.585 0.706 30 10 JCEE C#C[C@]1(C)CCCN1c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CCNS(C)(=O)=O 1300789609 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C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCOc2cccc(F)c2)CC1 1507722216 RHKGEQYUBCLHGZ-MRXNPFEDSA-N 450.540 0.862 30 10 JCEE C=CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1507954872 RBETVOWGKNBENN-QZTJIDSGSA-N 482.607 0.405 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@]2(O)CCN(C)C2)c1 1539043714 TYWXYCOZELMICZ-WZONZLPQSA-N 486.598 0.303 30 10 JCEE C#CCN(c1nnc([C@H]2CCOC2)n1CCS(=O)(=O)CC1CC1)[C@@H]1CCS(=O)(=O)C1 1539222855 XMWQHSHZHHGIIW-DLBZAZTESA-N 456.590 0.234 30 10 JCEE C#CCN(c1nnc(Cc2ccsc2)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1539225497 OIJURANIJYUXRW-KRWDZBQOSA-N 463.585 0.416 30 10 JCEE C#CCN(c1nnc(COc2ccccc2F)n1CC(=O)NCC=C)[C@@H]1CCS(=O)(=O)C1 1539230318 LQWLCXAPHDYMRU-MRXNPFEDSA-N 461.519 0.925 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(C)(C)C(=O)NCC)CC1 1539468627 GRUBCIQJFDWNFN-HNNXBMFYSA-N 481.623 0.016 30 10 JCEE C=CCN(CCc1ccco1)c1nnc(C(=O)N2CCCC2)n1C[C@]1(O)CCS(=O)(=O)C1 1540181963 DGKMVTSBVAPOTL-OAQYLSRUSA-N 463.560 0.892 30 10 JCEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C2=NCC(C)(C)S2)CC1 1540858232 NQVIGFHKGYCCGK-OAHLLOKOSA-N 469.637 0.800 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CCN(C(C)C)CC2)CC1 1540902235 DRENLLXVWSIUTF-FQEVSTJZSA-N 493.678 0.825 30 10 JCEE C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)NCC)CC1 1587766695 XKLJUTVDPRCKLX-KRWDZBQOSA-N 467.596 0.266 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2Cc2ccc(C(N)=O)nc2)CC1 1588892213 ZLOITDVNIUYZIJ-VWLOTQADSA-N 495.584 0.827 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)Cc2cccc(OC)c2)CC1 1595466022 CIVNNXSSANUTNP-UHFFFAOYSA-N 495.584 0.716 30 10 JCEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(S(=O)(=O)Cc2ccccc2)CC1 1595467337 RXUKYOJQPNLBNJ-UHFFFAOYSA-N 489.602 0.371 30 10 JCEE CCC(CC)NC(=O)c1nnc(N2CCN(c3ccc(C#N)cn3)CC2)n1C[C@]1(O)CCN(C)C1 1613586120 IDLQWPVGUZHJDJ-DEOSSOPVSA-N 481.605 0.856 30 10 JCEE N#Cc1ccc(N2CCN(c3nnc(-c4cnccn4)n3CC(=O)NCC(F)F)CC2)nc1 1620350413 FMRPFIMNLNXWJM-UHFFFAOYSA-N 454.445 0.710 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCN2CCOCC2)C1 1690699830 JNFYWQHMFAAVHG-MOPGFXCFSA-N 484.623 0.115 30 10 JCEE CC(C)[C@@H]1OCCC[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1692032515 HYMXFRFHOGWVKP-XWSJACJDSA-N 482.607 0.791 30 10 JCEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1c(CC)nn(C)c1OC 1705675081 WYNJDDHJIZIHBB-PGRDOPGGSA-N 491.618 0.956 30 10 JCEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCC(=O)NC(C)(C)C)[C@@H]1CCS(=O)(=O)C1 1722358979 OJTPAWOUWPIEOS-OAHLLOKOSA-N 452.581 0.348 30 10 JCEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@H]1CCCN(C(C)=O)C1)[C@H]1CCS(=O)(=O)C1 1722359115 PZYQPLCSWPQBPZ-MSOLQXFVSA-N 464.592 0.302 30 10 JCEE C#CCSCCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@H](n2ccc(C(=O)NC)n2)C1 1722458743 RYTOWRMDBFHFBK-JKSUJKDBSA-N 456.576 0.993 30 10 JCEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C(F)(F)F)C1 1722461015 LDXSAPDUQBXJGJ-UONOGXRCSA-N 483.538 0.745 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCC(Nc2cccnn2)CC1 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C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@H](C(=O)NCC2CC2)C1 1740991068 NKQIQGJLPDWGBR-IRXDYDNUSA-N 464.592 0.573 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CC[C@H](C(=O)NCC(F)(F)F)C1 1749734233 GTIDKACOPGBCBD-KBPBESRZSA-N 465.498 0.888 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(Cn2cccn2)CC1 1749735449 SXBBSDRKIVFMOY-SFHVURJKSA-N 482.632 0.894 30 10 JCEE C#CCN(c1nnc([C@@H]2CCOC2)n1CC1(S(C)(=O)=O)CCC1)[C@H]1CCS(=O)(=O)C1 1760188339 ONJVRQCHRVSUNW-CVEARBPZSA-N 456.590 0.376 30 10 JCEE C=C(Cl)Cn1c(N2CCN(C(=O)C(=O)NC3CC3)CC2)nnc1[C@@]1(OC(C)C)CCOC1 1760387782 OWKWOLBLJWQOGO-OAQYLSRUSA-N 466.970 0.998 30 10 JCEE C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CCC[C@@]4(C)[C@@H]2[C@H](O)C[C@@H]1C3 2054622841 JSKLOHJUYDOADP-LDLSKUEZSA-N 494.581 0.448 30 10 JCEE CC(C)(C)OC(=O)N[C@H](C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CS(=O)(=O)C1 2197509841 SMVQSVGDUPEEKT-AWEZNQCLSA-N 482.368 0.652 30 10 JCEE 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C=CCS(=O)(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1C[C@@H](N2CCOCC2)[C@H](C)C1 1286825337 PNWLYGPGLQLNFK-WCIQWLHISA-N 483.635 0.760 30 10 JCEE CCS(=O)(=O)NCCn1c(-c2ccc(C#N)cc2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1297776628 BOLRJRBDLFOYSR-IBGZPJMESA-N 487.586 0.584 30 10 JCEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](N1CCOCC1)C(F)(F)F 1300631523 RMCXJVUSMDGUCW-HOTGVXAUSA-N 494.540 0.334 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)[C@H]1C 1300885907 TWIUCCIXOBFISJ-BDXSIMOUSA-N 482.607 0.259 30 10 JCEE C#C[C@@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)[C@H]1CCCO1 1448023693 SWRPMMPZJCGVRX-RTBURBONSA-N 451.520 0.736 30 10 JCEE C#CCN(c1nnc([C@H]2CCCCO2)n1CCCN(CC)S(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1507632515 MRRKMRQERCVOOO-ZWKOTPCHSA-N 487.648 0.818 30 10 JCEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCCCC1 1507671753 PKWPMIFITIWTHN-FQEVSTJZSA-N 462.620 0.950 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@]3(OCC)CCOC3)n2C[C@@]2(O)CCSC2)CC1 1507735646 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C#CCNC(=O)C1CCN(c2nnc(CC3CCCC3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1286495269 YVAJUAFHQSRGQA-JOCHJYFZSA-N 463.604 0.526 30 10 JCEE C#CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCCN(CC(=O)N(CC)CC)CC1 1286507967 DUSKWRNWBAMORL-IBGZPJMESA-N 496.703 0.927 30 10 JCEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(C)C)C(=O)C1 1286509452 QRUQKUSPNILRQY-KRWDZBQOSA-N 484.648 0.282 30 10 JCEE C=CCNC(=O)Cn1c(CNC(=O)c2cccs2)nnc1N1CCO[C@@H](Cn2cc(C)cn2)C1 1286789507 FDBKALRMVDDNDV-QGZVFWFLSA-N 484.586 0.982 30 10 JCEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC[C@H](C(=O)NC2CC2)C1 1286823969 RWCIKPVUXKNHMQ-INIZCTEOSA-N 464.592 0.496 30 10 JCEE C#CCCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(CNS(C)(=O)=O)CC1 1300364861 OGFOOMDSSXRWGS-QGZVFWFLSA-N 457.622 0.749 30 10 JCEE C#CCN(c1nnc([C@H]2CCOC2)n1Cc1cccc(C(=O)NC)c1)[C@H]1CCS(=O)(=O)C1 1300497341 YILXDWGVOJGVSF-OALUTQOASA-N 457.556 0.817 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1ccc(CS(C)(=O)=O)cc1 1300537239 BQARLJUYSIXEQE-IBGZPJMESA-N 460.581 0.846 30 10 JCEE C#CCN1CCN(c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2C[C@]2(O)CCSC2)CC1 1300688233 CSRRLDAMSZFMGJ-JOCHJYFZSA-N 490.655 0.819 30 10 JCEE C#CCN(CCOC)c1nnc(-c2nnc(O)c3ccccc23)n1CCN1CCN(C(C)=O)CC1 1359023494 MFDJFTKSFUAMQN-UHFFFAOYSA-N 478.557 0.844 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(N(C)C)CCSC2)CC1 1359040735 FHJSUBQCQLXBPB-KKSFZXQISA-N 497.691 0.291 30 10 JCEE C=CCNC(=O)Cn1c(-c2cc(OC)c(OC)c(OC)c2)nnc1N1CC(=O)N(C)C[C@H]1C 1359294598 YMEMXSNZCFCUFI-CQSZACIVSA-N 458.519 0.940 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN([C@@H](C)C(=O)NC2CCCC2)CC1 1359301258 VPLNOSFQKXMNSA-ZWKOTPCHSA-N 459.595 0.654 30 10 JCEE C=CCS(=O)(=O)CCn1c(Cc2csc(C)n2)nnc1N1CCN2CCOC[C@H]2C1 1359334244 YANWQTKLDLPKEB-QGZVFWFLSA-N 452.606 0.755 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1CCCN1CCCCCC1=O)[C@@H]1CCS(=O)(=O)C1 1507640558 SXUQYCHZNXMREX-LJQANCHMSA-N 490.630 0.820 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS[C@@H](C)[C@@H]1C 1508145660 ONDUZXLFOJAMDI-JYJNAYRXSA-N 493.677 0.542 30 10 JCEE CN(CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](F)(C#N)C1)C1CCCC1 1517317659 DGTNULJFSSOIIU-YLJYHZDGSA-N 469.587 0.927 30 10 JCEE CNC(=O)[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CCCN2CCC[C@H]2C(=O)N(C)C)CCO1 1517535038 GIDLRMLLDYVQSS-SFTDATJTSA-N 494.600 0.711 30 10 JCEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2cc(C#N)ccn2)CC1 1539125923 QITHEJGXWOFIJJ-LJQANCHMSA-N 484.586 0.618 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)N2CCCC2)CC1 1540902934 UPFGWMFEMYKSIB-INIZCTEOSA-N 465.580 0.168 30 10 JCEE COC1CCN(C(C)(C)Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)CC1 1555159001 CNCQVWJPADBPED-FUHWJXTLSA-N 466.608 0.798 30 10 JCEE C#CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](CNC(C)=O)C1 1587765260 DWPNDQVQLOEKII-RBUKOAKNSA-N 466.608 0.767 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H](C)N2CCOCC2)CC1 1588876911 NMSSUYUUKYKKRY-SFHVURJKSA-N 457.579 0.201 30 10 JCEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](C)O[C@]2(CCOC2)C1 1589069988 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C#Cc1cccc(NC(=O)CN(C)c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)N2CCOCC2)c1 1705505261 KEADTDZFEGFMIT-SFHVURJKSA-N 465.514 0.144 30 10 JCEE C#CCN(c1nnc(-c2cccnc2)n1CCCN1CCC[C@H]1C(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1705564158 MCIFZETVJLKARI-RTWAWAEBSA-N 499.641 0.910 30 10 JCEE C#CCN(c1nnc(Cn2nc(C)cc2C)n1CCn1ccnc1C)[C@H]1CCS(=O)(=O)C1 1705569149 ZYVRIZFQZZDLKV-IBGZPJMESA-N 456.576 0.972 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@](C)(O)c2ccsc2)CC1 1705639027 DLDTXNHPTCYUHV-NQIIRXRSSA-N 494.643 0.335 30 10 JCEE CNC(=O)[C@@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2Cc2cc(C)nn2C)CCO1 1711368183 CWIWDRPODFEBIP-IBGZPJMESA-N 450.503 0.770 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1Cc1ccc(OC)nc1OC)[C@@H]1CCS(=O)(=O)C1 1722369364 YFZJYXRVTPMZKT-CVEARBPZSA-N 474.543 0.316 30 10 JCEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)Nc2ccc(F)cc2)CC1 1722430988 DJYFTOZHHJFVOB-HNNXBMFYSA-N 463.539 0.421 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCc2ccc(Cl)nc2C1 1722698328 DCGXXBONLJBBIY-MRXNPFEDSA-N 495.993 0.524 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1C[C@H](C)OC2(CCOCC2)C1 1722724502 YCEKDTRLQJKMIG-JKSUJKDBSA-N 491.636 0.263 30 10 JCEE C=CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(CC)[C@@H]1CCS(=O)(=O)C1 1741003041 OEKWPZQKBWJTLU-HZPDHXFCSA-N 493.677 0.544 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(=O)N(C)[C@H](C)C1 1749131231 QVNDKHPKGQKJIY-VXNCWWDNSA-N 482.607 0.259 30 10 JCEE C=CCNC(=O)Cn1c(-c2csc(N3CCOCC3)n2)nnc1N1CCC[C@@H](CC(N)=O)C1 1749667248 VZJNAPYHGCWNBU-HNNXBMFYSA-N 474.591 0.632 30 10 JCEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCO[C@@H](Cn2nc(C)cc2C)C1 1749738872 ZPAAKRRSXNEKBB-LJQANCHMSA-N 491.618 0.720 30 10 JCEE C=CCSCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1749740406 DIPRSMNGPACSMA-UHFFFAOYSA-N 451.597 0.910 30 10 JCEE C=CCS(=O)(=O)CCn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCNC(=O)CC1 1760550978 PHNJKLIOXUVQHM-UHFFFAOYSA-N 496.615 0.123 30 10 JCEE CN(C[C@H](O)COCc1ccccc1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2267371058 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454.405 0.703 30 10 JCEE C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H]2CCC(=O)N[C@@H]2C1 1587765487 HCIBKLAAVFJKKF-BBWFWOEESA-N 450.565 0.129 30 10 JCEE C#CCN(C(=O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@@H]1CCS(=O)(=O)C1 1597138539 MOCKSIWUTGAKHC-GFCCVEGCSA-N 454.448 0.512 30 10 JCEE C=CCN(CC(=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)[C@H]1CCS(=O)(=O)C1 1653611955 SGLGFRCEDYUWPY-INIZCTEOSA-N 454.574 0.771 30 10 JCEE C#CCSCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(N(CC)S(C)(=O)=O)CC1 1690171037 VAEQKFVHURWWKU-INIZCTEOSA-N 454.622 0.846 30 10 JCEE C#CCN(c1nnc(C(=O)Nc2ccccn2)n1CCCC(=O)NC1CC1)[C@H]1CCS(=O)(=O)C1 1705561613 VDMODLHMIDVAAH-KRWDZBQOSA-N 485.570 0.611 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H](C(C)C)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1705564568 BVPCEMLLIBWRIW-QYZOEREBSA-N 478.619 0.213 30 10 JCEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@]2(C)C1 1705662262 URXKOOAJNVRGLK-KXBFYZLASA-N 484.604 0.008 30 10 JCEE C=C(C)Cn1c(CN2CCCC2=O)nnc1N1CCC[C@@H](S(=O)(=O)N(C)CCOC)C1 1705728001 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457.535 0.471 30 10 JCEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(S(=O)(=O)CC)CC1 1300732706 DHLSPFBJSCQLGX-CQSZACIVSA-N 463.651 0.658 30 10 JCEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@]2(CCS(=O)(=O)C2)C1 1300873394 JETPNGBNLJLGQC-PDOICOKGSA-N 487.648 0.885 30 10 JCEE C=CCn1c(C2CCN(c3ncccn3)CC2)nnc1N1CCN(CC(=O)NCCOC)CC1 1301459139 RPYSHNHKWDQDNE-UHFFFAOYSA-N 469.594 0.523 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C2CCCCC2)CC1 1301500431 MIXGJFITUMLMIQ-IBGZPJMESA-N 495.650 0.368 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(N2CCCC2=O)CC1 1301568423 GPTSBROKYIYMCC-HNNXBMFYSA-N 488.636 0.080 30 10 JCEE C#CCCCCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1358918432 USVNMLARONBXMA-HKUYNNGSSA-N 458.563 0.733 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3COCCN3C(=O)OC(C)(C)C)n2C[C@@]2(O)CCOC2)CC1 1359036338 UKWUVOHSUPNBQP-JPYJTQIMSA-N 476.578 0.493 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCCOC3)n2CCCNS(=O)(=O)CC)CC1 1359044532 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C#CCN1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2C[C@]2(C)CN(C)C2=O)CC1 1588762274 GARSXORDIRHQGQ-QFIPXVFZSA-N 456.572 0.582 30 10 JCEE C#CCN1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1588769113 OWSWHWSSXHNAFX-HXUWFJFHSA-N 453.572 0.996 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2nnc(C)s2)CC1 1588930067 MPPHKKQVTWZURX-OAHLLOKOSA-N 463.589 0.354 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(CNC(=O)c3cccs3)n2C[C@@]2(O)CCOC2)CC1 1588961716 JVSGYQMVHYQYPT-QFIPXVFZSA-N 472.571 0.387 30 10 JCEE C/C=C/CC/C(O)=C1/C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1C[C@@]21O[C@@H]2C=C(C(=O)OC)C[C@H](O)[C@@H]2NC1=O 1615811953 LLTKVYABYLHPCB-WYHCXHOPSA-N 489.521 0.570 30 10 JCEE biogenic C#CCN(c1nnc(CN2CCCC2=O)n1Cc1cccc(C(=O)NCC)c1)[C@H]1CCS(=O)(=O)C1 1689993851 MPQDNWVYUDGDNV-FQEVSTJZSA-N 498.609 0.825 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@]2(O)CCOC2)CC1 1690152788 XSRMRBUGQWBSFX-XMMPIXPASA-N 464.526 0.846 30 10 JCEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ccc(OC)c(F)c2)CC1 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451.593 0.665 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2cccc(S(=O)(=O)NC)c2)CC1 1740706121 PWMKBFWXPVFOGZ-LJQANCHMSA-N 499.597 0.151 30 10 JCEE C=CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(S(C)(=O)=O)CC1 1740863859 HNXSRWNOMIPKEQ-KRWDZBQOSA-N 475.637 0.981 30 10 JCEE CN(c1nnc(COc2ccc(C#N)cc2)n1CC(=O)NCC1CC1)[C@@H]1CCS(=O)(=O)C1 1747659925 FRSYNTKYAKYIPM-QGZVFWFLSA-N 458.544 0.878 30 10 JCEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN([C@@H](C)C(F)(F)F)CC1 1749630681 YDHLIQRJXYCPGR-KBPBESRZSA-N 452.503 0.870 30 10 JCEE C#CCN(Cc1ccc(F)cc1)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NC(C)C 1760241692 HGSCIVSVSSWJPD-IBGZPJMESA-N 492.577 0.915 30 10 JCEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(-c3nc[nH]n3)cc2)CC1 1760253798 JQEMLTLXMSWNSU-MRXNPFEDSA-N 469.575 0.477 30 10 JCEE C=CCNC(=O)Cn1c(N2CCS(=O)CC2)nnc1[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C1 1760529109 XDAHGBQWPYGEPC-GASCZTMLSA-N 452.581 0.920 30 10 JCEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N(CC)[C@H]1CCS(=O)(=O)C1 1760547770 RERQMKRCABJSPC-HNNXBMFYSA-N 459.594 0.128 30 10 JCEE CS(=O)(=O)N1CCN(c2nnc(-c3cccc(C#N)c3)n2CCC(=O)N2CCOCC2)CC1 1770345120 AAPFYJWJHNUOJU-UHFFFAOYSA-N 473.559 0.147 30 10 JCEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc(N4CCOCC4)nn3)CC2)CC1 1889440387 CNPDEUPYUPIYGG-UHFFFAOYSA-N 470.618 0.964 30 10 JCEE CC[C@H](C)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@H]3[C@@]24CO[C@@]3(O)[C@H](O)[C@H](C)[C@H]14 8221315 GCIFFNDSOLTCAI-QUMNOOMNSA-N 478.538 0.734 30 10 JCEE biogenic,in-vitro C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)[C@@H](O)[C@@H](O)[C@@H]1O 65748869 AKAOKCUSPLBNCM-VZGLXOSZSA-N 473.478 0.187 30 10 JCEE in-vitro COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(OC)C(=O)C=C(OC)[C@H](O)[C@]1(O)C3=O 85922033 QSPIPUXWSNFXCK-TUACAJSNSA-N 486.429 0.618 30 10 JCEE C#CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)OCC)cc2)CC1)[C@@H]1CCS(=O)(=O)C1 729331891 RWLPKARTAJSZGC-LJQANCHMSA-N 496.607 0.913 30 10 JCEE C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C[C@@H]2CN(C(C)C)CCO2)CC1 1286771124 YBZBGTCAJPOJNQ-ZWKOTPCHSA-N 455.629 0.306 30 10 JCEE C#CCN(c1nnc(CCOc2ccccc2)n1Cc1cnnn1C)[C@@H]1CCS(=O)(=O)C1 1358966733 VTUWMNAVKAUMOF-QGZVFWFLSA-N 455.544 0.703 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccccc1Cn1cccn1 1358979524 PKDOXZDQBHYXDF-QFIPXVFZSA-N 493.593 0.977 30 10 JCEE C#CCSCCn1c(-c2ccccn2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1359054540 YSYXPTNTKZLRJE-UHFFFAOYSA-N 453.572 0.978 30 10 JCEE C#CCNS(=O)(=O)N1CCN(C(=O)CCC(=O)c2ccc(OC)c(OC)c2OC)CC1 1455114926 IPSHGLOTRHEQBX-UHFFFAOYSA-N 453.517 0.287 30 10 JCEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(NC(=O)OC(C)(C)C)COC1 1507669850 TUGFYJIOHFXSPP-KRWDZBQOSA-N 477.587 0.937 30 10 JCEE C#CCN1CCN(c2nnc(-c3ccccc3F)n2CCNS(=O)(=O)Cc2ccon2)CC1 1507725536 XDNHAHFSIJKREN-UHFFFAOYSA-N 473.534 0.947 30 10 JCEE C=C(C)[C@@H]1OCC[C@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](OC)C1 1507798838 PDWOSYOZKRXGBR-MHORFTMASA-N 455.581 0.817 30 10 JCEE C#C[C@H](C)N(C)c1nnc(-c2csc(N3CCOCC3)n2)n1CCC[C@@H]1NC(=O)NC1=O 1539001960 NBQXXALVKROLGV-KBPBESRZSA-N 458.548 0.684 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCN2CCOCC2(C)C)CC1 1539477507 PBJSBQZLZQBYJZ-GOSISDBHSA-N 457.579 0.306 30 10 JCEE C=CCC(C)(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1539915513 BPMSNLYGIAQETC-IRXDYDNUSA-N 481.623 0.769 30 10 JCEE C=CCS(=O)(=O)CCn1c(N2CCCN(C(C)=O)CC2)nnc1[C@@]1(OCC)CCOC1 1540909119 YMNQYUGHRGTTLT-HXUWFJFHSA-N 455.581 0.590 30 10 JCEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1CC(F)(F)C1)[C@@H]1CCS(=O)(=O)C1 1588053273 CANAXQXOQLHLLN-HUUCEWRRSA-N 462.544 0.852 30 10 JCEE C#CCN(CCOC)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1Cc1cnnn1C 1588595688 YLZNPUIYZFPJKG-UHFFFAOYSA-N 458.548 0.458 30 10 JCEE C#CCN(c1nnc(Cc2ccc(F)cc2)n1CCNC(=O)c1cc[nH]n1)[C@H]1CCS(=O)(=O)C1 1689992224 INBBHNFGTSCRPY-SFHVURJKSA-N 485.545 0.788 30 10 JCEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](c1ccc(C)o1)N1CCOCC1 1689999758 HSFNOFBOTFCFQY-RBUKOAKNSA-N 474.587 0.936 30 10 JCEE C#CCN(c1nnc(-c2cnccn2)n1C[C@@H](C)N1CCN(CC)CC1)[C@@H]1CCS(=O)(=O)C1 1705566657 PXSWVXWKOWLKPL-RTBURBONSA-N 472.619 0.388 30 10 JCEE C#CCN(c1nnc(Cn2nc(C)cc2C)n1CCc1ccn(C)n1)[C@H]1CCS(=O)(=O)C1 1705568719 UFTJFRUQDICKFY-IBGZPJMESA-N 456.576 0.743 30 10 JCEE C=C(C)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1705720389 ULYHVAXBLFYJEQ-UHFFFAOYSA-N 454.535 0.482 30 10 JCEE C=C(Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)[C@@H]1C)c1ccccc1 1705742661 BRRXZANDVDWEGD-PKOBYXMFSA-N 474.587 0.991 30 10 JCEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCCN2CC)C1 1705925215 MNBQNPGARLAXSW-OTWHNJEPSA-N 468.624 0.877 30 10 JCEE CCO[C@]1(c2nnc(N3CCN(c4cc(C#N)ccn4)CC3)n2CCC(=O)NC)CCOC1 1710477570 BQGUEGNIOJAPBX-JOCHJYFZSA-N 454.535 0.660 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@H]3CCOC3)n2CCCNS(C)(=O)=O)c1 1722309216 LFRIOFKQPFVLGW-KRWDZBQOSA-N 460.560 0.778 30 10 JCEE C=C(C)COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1722538464 YCRWGJVAJGPMBI-IXDOHACOSA-N 484.579 0.138 30 10 JCEE COCC(=O)N1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@H]2CCCS(=O)(=O)C2)CC1 1730417702 BOSVVRNIJPQVJE-GOSISDBHSA-N 472.571 0.937 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@H](C)O[C@]2(CCCOC2)C1 1740993055 XTXIIUZSHKDPCI-SQGPQFPESA-N 488.632 0.555 30 10 JCEE C#CCN(c1nnc(Cc2ccccn2)n1C[C@H](C)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1748819781 UEYHFDJNKMASPL-ICSRJNTNSA-N 458.588 0.611 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2ccc(NC(C)=O)nc2)CC1 1749001355 QNLDFIICCRUNJR-UHFFFAOYSA-N 478.557 0.882 30 10 JCEE C[C@]1(C(N)=O)CCN(c2nnc(COc3ccc(C#N)cc3)n2CC(=O)N2CCOCC2)C1 1751281358 CIQURIACWLIQBE-QFIPXVFZSA-N 453.503 0.289 30 10 JCEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(N(C)C)c(F)c1 1760205451 BMFYRLZGTMOKHW-FQEVSTJZSA-N 474.562 0.937 30 10 JCEE C=C(C)COCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1760357100 DQCAWQORPUZQRA-LJQANCHMSA-N 480.635 0.517 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](c2cnn(C)c2)C1 1760548966 TZEKBNMNTGLDEL-LSDHHAIUSA-N 471.609 0.217 30 10 JCEE CCNS(=O)(=O)[C@H]1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC(=O)N(C)CC)C1 1765679747 GPWWHLMUGUUWQH-SFHVURJKSA-N 475.575 0.725 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)NC2CCC(C)CC2)CC1 1772566443 GVHRPMPVQRFNBS-CTWPCTMYSA-N 486.621 0.348 30 10 JCEE C[C@H]1C[C@H](NC(=O)C(F)(F)F)CN(S(=O)(=O)c2nn(C)cc2B2OC(C)(C)C(C)(C)O2)C1 2282845164 OBQLUDPRRKZLMZ-RYUDHWBXSA-N 480.318 0.797 30 10 JCEE C[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)nn2C)CC[C@H]1NC(=O)C(F)(F)F 2282861853 VAZIRFSKZYBQEW-VXGBXAGGSA-N 480.318 0.797 30 10 JCEE C#CCN(C(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2)[C@@H]1CCS(=O)(=O)C1 729330896 HGDGIFVQQUFHQI-MRXNPFEDSA-N 470.569 0.555 30 10 JCEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1Cc1ccc(OCCOC)cc1)[C@H]1CCS(=O)(=O)C1 1286389299 HVHFHPCXIGOEDQ-ICSRJNTNSA-N 487.582 0.929 30 10 JCEE C=C(Cl)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H]([C@H]2CCCO2)C1 1286628730 FYQVWOXTGMXQFC-PMPSAXMXSA-N 461.972 0.748 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@@H](CNC(=O)OC(C)(C)C)C1 1286785177 BKZAIJATZSKUAF-LSDHHAIUSA-N 463.539 0.261 30 10 JCEE C#CCN(c1nnc(C(=O)NC(CC)CC)n1C[C@]1(O)CCO[C@@H]1C)[C@H]1CCS(=O)(=O)C1 1300479094 IEEODLWQKPHAGI-LDBYXDLTSA-N 467.592 0.363 30 10 JCEE C#CCN(CC#C)c1nnc(-c2nn(C(C)C)c(=O)c3ccccc23)n1C[C@]1(O)CCS(=O)(=O)C1 1300528402 VWZRRDSUAVLWAH-XMMPIXPASA-N 494.577 0.858 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc(-c3ccc(C)o3)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1300718329 KEMDDFLETGKOKD-INIZCTEOSA-N 453.503 0.801 30 10 JCEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC(CNC(=O)C(F)(F)F)CC1 1301490843 GGZOAKHQKMRUSP-UHFFFAOYSA-N 454.457 0.876 30 10 JCEE C#CCN(CC)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CCOCCS(C)(=O)=O 1359007828 XGHKNMGASJCYGT-UHFFFAOYSA-N 458.544 0.713 30 10 JCEE C=CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](Cn2cc(C)cn2)C1 1359216372 VLIVZLKSTLCQAO-RBUKOAKNSA-N 479.607 0.988 30 10 JCEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(CC(=O)NCc2ccccc2)CC1 1359297736 AJQIAERMBCFGRN-UHFFFAOYSA-N 477.573 0.419 30 10 JCEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)OC)c1 1507549939 CDYUOHBWPXTSII-LPHOPBHVSA-N 490.586 0.702 30 10 JCEE C#CCN(c1nnc(-c2ccccn2)n1CC1CCS(=O)(=O)CC1)[C@H]1CCS(=O)(=O)C1 1507630364 XPCCEFBQIHFGTQ-KRWDZBQOSA-N 463.585 0.792 30 10 JCEE C#CCN(CC)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CC1(O)CCS(=O)(=O)CC1 1507681261 VDUXKXLYUOCGHV-UHFFFAOYSA-N 466.585 0.748 30 10 JCEE C=CCN(CC=C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCS(=O)(=O)C1 1508021047 QZKLEAVTOPDXJR-IRXDYDNUSA-N 473.621 0.614 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@@H]2CCCCO2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1508140204 GTPVEQREZOXLRP-SFHVURJKSA-N 482.607 0.695 30 10 JCEE C=CCS(=O)(=O)CCn1c(N2CCCN(C(C)=O)CC2)nnc1[C@]1(OC(C)C)CCOC1 1508148404 HEZUQHXRUXVSNH-NRFANRHFSA-N 469.608 0.978 30 10 JCEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)C1CCCCC1 1539016064 SPHVPWGKYYJPRI-FUHWJXTLSA-N 466.608 0.860 30 10 JCEE C#CCN(c1nnc(-c2ccc(OC)cc2OC)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1539213464 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C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(CC2CCOCC2)CC1 1508142359 CBDSRBPTHRPBRJ-UHFFFAOYSA-N 480.635 0.550 30 10 JCEE CNC(=O)[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CCCN2CCC[C@@H]2C(=O)N(C)C)CCO1 1517535037 GIDLRMLLDYVQSS-RTWAWAEBSA-N 494.600 0.711 30 10 JCEE COCCN(CCC#N)c1nnc(-c2cc(Br)c[nH]2)n1C[C@@]1(O)CCS(=O)(=O)C1 1519158827 GDDQVHHQYQMMKM-KRWDZBQOSA-N 487.380 0.952 30 10 JCEE N#C[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCC(=O)NCc2ccccc2)CCO1 1555992956 FMRRJPUQPXHBIG-MSOLQXFVSA-N 458.544 0.615 30 10 JCEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCCN1c1cc(NC)ncn1 1588180496 GYOPELSZJAQOGE-QZTJIDSGSA-N 485.618 0.852 30 10 JCEE C#CCn1ccc(CN(CCOC)c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCCS(=O)(=O)C2)n1 1588723745 PCPZNOKZDIOBFK-MJGOQNOKSA-N 489.602 0.537 30 10 JCEE C=CCNC(=O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1595501299 OXQQYHGBEQLLCS-UHFFFAOYSA-N 457.560 0.979 30 10 JCEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN(CC(=O)N(C)C2CCCCC2)CC1 1595551111 MCGVUJXAYDSFNE-LJQANCHMSA-N 473.622 0.997 30 10 JCEE C=CCNC(=O)Cn1c([C@H]2COCCN2C(=O)OC(C)(C)C)nnc1N1CCN2C(=O)NC[C@@H]2C1 1595551501 RBJQDNGCRGVUJE-HZPDHXFCSA-N 490.565 0.103 30 10 JCEE C=CCS(=O)(=O)CCn1c([C@H]2CCCCO2)nnc1N1CCC([C@H]2NC(=O)N(C)C2=O)CC1 1595796970 CJZSPDRVRRIWME-IAGOWNOFSA-N 480.591 0.887 30 10 JCEE C#C[C@H](C)NC(=O)[C@H](CCSC)NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 1633627943 CGHAUSWGCSYYQD-YJBOKZPZSA-N 453.586 0.697 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CC2(C)C)CC1 1690146844 YWFYFCBXTRFGSN-ZWKOTPCHSA-N 478.619 0.623 30 10 JCEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@](C)(CC)C1 1690174982 NLNKZJNMJGAKGP-VQIMIIECSA-N 457.622 0.983 30 10 JCEE CCS(=O)(=O)NCCn1c(-c2cccc(C#N)c2)nnc1N1CC[C@@H](CN2CCOCC2)C1 1696501435 FFJHVNGWIDUJJI-IBGZPJMESA-N 473.603 0.915 30 10 JCEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@](C)(O)c1ccco1)[C@H]1CCS(=O)(=O)C1 1705568772 UXRIEVMDUQLXFG-KKSFZXQISA-N 461.544 0.528 30 10 JCEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1ccc(C)cc1 1705582478 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C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCO[C@@H]1C(=C)C)[C@H]1CCS(=O)(=O)C1 1760186824 QXKIYDXDVXYYIJ-ZSYWTGECSA-N 482.628 0.788 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN2CCC[C@@H](C)C2)CC1 1760265426 AWLVTCBHFPMCGW-MSOLQXFVSA-N 479.651 0.586 30 10 JCEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21 2282301827 IDOYIOWUVNBHLX-ZSOGYDGISA-N 483.400 0.506 30 10 JCEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1CCCN(C(=O)C(F)(F)F)C1 2282353217 UFKPCOCCIMAOBM-LBPRGKRZSA-N 480.318 0.799 30 10 JCEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1O 2282855285 BUUMEVCUAIFNRJ-KBPBESRZSA-N 486.400 0.368 30 10 JCEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCOC[C@@H](NC(=O)OC(C)(C)C)C1 2282864761 KLWNPHCMIRDRPT-AWEZNQCLSA-N 486.400 0.634 30 10 JCEE C[C@H](O)CN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nn1C 2285412487 GLBRRDFNXCHUPC-AWEZNQCLSA-N 488.416 0.616 30 10 JCEE CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@@H]3C[C@H]12 44136149 FMTDIUIBLCQGJB-UJMONLJYSA-N 464.858 0.265 30 10 JCEE COc1cccc(/C=N/Nc2nnc(SCC(=O)N3CCN(CC(=O)NC(C)C)CC3)[nH]2)c1O 253574276 SJLWXLGXJDDYRY-SSDVNMTOSA-N 490.590 0.726 30 10 JCEE C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1C/C=C1/C(=O)OC[C@H]1O 253623394 NBZWECJKLIFZTH-JVPKAVIQSA-N 496.597 0.816 30 10 JCEE N#Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCCNC(=O)CC2)cc1 257183365 HLSNIISYAJVGPY-OAQYLSRUSA-N 470.551 0.813 30 10 JCEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)N1CCC(OC)CC1 1286295998 LSIJBMHHIMTGEN-MJGOQNOKSA-N 482.651 0.958 30 10 JCEE C#CCN1CCN(c2nnc([C@H]3C[C@@H](NC(=O)OC(C)(C)C)C3)n2CCS(=O)(=O)NC)CC1 1300710902 PPRUABIOMJOWFA-CALCHBBNSA-N 481.623 0.353 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2NC(=O)CC2(C)C)CC1 1300726467 OGFUHKFXZKGXMP-IRXDYDNUSA-N 476.603 0.061 30 10 JCEE C#CCSCCn1c(Cc2cn3ccccc3n2)nnc1N1CCN(S(C)(=O)=O)CC1 1300766709 IQFDMYOIPNVDOV-UHFFFAOYSA-N 459.601 0.965 30 10 JCEE C=C(Br)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H]2C[C@H]1CO2 1300848096 ARSFQMRIYXGWHV-IHRRRGAJSA-N 462.370 0.887 30 10 JCEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(c2nc(CC)ns2)CC1 1301509591 JKAXYBVEDZZOKL-UHFFFAOYSA-N 459.580 0.443 30 10 JCEE CC(C)C(=O)NCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1cccc(C#N)c1 1302467797 BAFGKSHXGQDNFR-IBGZPJMESA-N 489.602 0.891 30 10 JCEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCCOC[C@H]2CCOC2)CC1 1359044923 RTIPXIIEDCFINJ-IEBWSBKVSA-N 458.563 0.638 30 10 JCEE C=CCNC(=O)Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CC[C@]2(CNC(=O)C2)C1 1359293973 GJZPUMMFXLOZRI-QFIPXVFZSA-N 487.586 0.214 30 10 JCEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1ccc(OC)c(F)c1)[C@H]1CCS(=O)(=O)C1 1507623334 RCBKHHXFQPEOTQ-ZBFHGGJFSA-N 499.590 0.711 30 10 JCEE C#CCN(c1nnc(-c2cccn2C)n1CC(=O)NCc1ccco1)[C@@H]1CCS(=O)(=O)C1 1507629174 KAEUBWPCPLSFEE-MRXNPFEDSA-N 456.528 0.820 30 10 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